REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3a2f_1_A DATA FIRST_RESID 2 DATA SEQUENCE ILDVDYITEE GKPVIRLFKK ENGKFKIEHD RTFRPYIYAL LRDDSKIEEV DATA SEQUENCE KKITGERHGK IVRIVDVEKV EKKFLGKPIT VWKLYLEHPQ DVPTIREKVR DATA SEQUENCE EHPAVVDIFE YDIPFAKRYL IDKGLIPXEG EEELKILAFD IETLYHEGEE DATA SEQUENCE FGKGPIIXIS YADENEAKVI TWKNIDLPYV EVVSSEREXI KRFLRIIREK DATA SEQUENCE DPDIIVTYNG DSFDFPYLAK RAEKLGIKLT IGRDGSEPKX QRIGDXTAVE DATA SEQUENCE VKGRIHFDLY HVITRTINLP TYTLEAVYEA IFGKPKEKVY ADEIAKAWES DATA SEQUENCE GENLERVAKY SXEDAKATYE LGKEFLPXEI QLSRLVGQPL WDVSRSSTGN DATA SEQUENCE LVEWFLLRKA YERNEVAPNK PSEEEYQRRL RESYTGGFVK EPEKGLWENI DATA SEQUENCE VYLDFRALYP SIIITHNVSP DTLNLEGcKN YDIAPQVGHK FcKDIPGFIP DATA SEQUENCE SLLGHLLEER QKIKTKXKET QDPIEKILLD YRQKAIKLLA NSFYGYYGYA DATA SEQUENCE KARWYCKECA ESVTAWGRKY IELVWKELEE KFGFKVLYID TDGLYATIPG DATA SEQUENCE GESEEIKKKA LEFVKYINSK LPGLLELEYE GFYKRGFFVT KKRYAVIDEE DATA SEQUENCE GKVITRGLEI VRRDWSEIAK ETQARVLETI LKHGDVEEAV RIVKEVIQKL DATA SEQUENCE ANYEIPPEKL AIYEQITRPL HEYKAIGPHV AVAKKLAAKG VKIKPGXVIG DATA SEQUENCE YIVLRGDGPI SNRAILAEEY DPKKHKYDAE YYIENQVLPA VLRILEGFGY DATA SEQUENCE RKEDLRYQKT RQVGLTSWLN IK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.169 176.117 0.087 0.000 1.063 2 I CA 0.000 61.338 61.300 0.063 0.000 1.566 2 I CB 0.000 38.025 38.000 0.042 0.000 1.214 3 L N 4.380 125.687 121.223 0.138 0.000 2.221 3 L HA 0.411 4.754 4.340 0.005 0.000 0.202 3 L C 0.501 177.447 176.870 0.126 0.000 1.074 3 L CA 0.607 55.532 54.840 0.142 0.000 0.795 3 L CB 0.005 42.179 42.059 0.193 0.000 0.960 3 L HN 0.673 nan 8.230 nan 0.000 0.458 4 D N -2.106 118.397 120.400 0.171 0.000 2.692 4 D HA 0.449 5.092 4.640 0.005 0.000 0.290 4 D C -1.641 174.792 176.300 0.222 0.000 1.281 4 D CA -0.175 53.897 54.000 0.120 0.000 0.804 4 D CB 2.852 43.639 40.800 -0.022 0.000 1.331 4 D HN -0.321 nan 8.370 nan 0.000 0.432 5 V N 1.477 121.475 119.914 0.141 0.000 2.932 5 V HA 0.570 4.693 4.120 0.005 0.000 0.307 5 V C -0.664 175.497 176.094 0.111 0.000 1.147 5 V CA -0.667 61.722 62.300 0.148 0.000 0.951 5 V CB 2.202 34.059 31.823 0.057 0.000 1.031 5 V HN 0.773 nan 8.190 nan 0.000 0.426 6 D N 2.049 122.535 120.400 0.144 0.000 3.103 6 D HA 0.516 5.160 4.640 0.005 0.000 0.337 6 D C -1.346 175.063 176.300 0.182 0.000 1.356 6 D CA -0.513 53.563 54.000 0.128 0.000 0.951 6 D CB 1.599 42.439 40.800 0.067 0.000 1.438 6 D HN 0.720 nan 8.370 nan 0.000 0.562 7 Y N -1.036 119.285 120.300 0.035 0.000 2.474 7 Y HA 0.563 5.116 4.550 0.005 0.000 0.326 7 Y C -1.262 174.665 175.900 0.045 0.000 1.160 7 Y CA -1.374 56.746 58.100 0.033 0.000 1.056 7 Y CB 0.716 39.251 38.460 0.125 0.000 1.330 7 Y HN 0.581 nan 8.280 nan 0.000 0.447 8 I N 0.173 120.812 120.570 0.114 0.000 3.205 8 I HA 0.812 4.985 4.170 0.005 0.000 0.310 8 I C -0.736 175.501 176.117 0.201 0.000 1.089 8 I CA -0.970 60.362 61.300 0.052 0.000 1.023 8 I CB 1.663 39.703 38.000 0.066 0.000 1.269 8 I HN 0.768 nan 8.210 nan 0.000 0.512 9 T N 1.978 116.625 114.554 0.155 0.000 2.829 9 T HA 0.550 4.903 4.350 0.005 0.000 0.280 9 T C -0.617 174.154 174.700 0.119 0.000 0.999 9 T CA -0.394 61.824 62.100 0.197 0.000 0.983 9 T CB 1.396 70.391 68.868 0.212 0.000 0.968 9 T HN 0.584 nan 8.240 nan 0.000 0.446 10 E N 2.045 122.315 120.200 0.116 0.000 2.265 10 E HA 0.292 4.645 4.350 0.005 0.000 0.262 10 E C -0.551 176.089 176.600 0.066 0.000 0.889 10 E CA -0.709 55.737 56.400 0.076 0.000 0.789 10 E CB 1.237 30.980 29.700 0.071 0.000 1.221 10 E HN 0.575 nan 8.360 nan 0.000 0.414 11 E N 1.179 121.406 120.200 0.045 0.000 3.170 11 E HA -0.268 4.085 4.350 0.005 0.000 0.284 11 E C 0.651 177.275 176.600 0.040 0.000 0.967 11 E CA 1.149 57.570 56.400 0.036 0.000 0.919 11 E CB -1.818 27.903 29.700 0.036 0.000 1.469 11 E HN 1.107 nan 8.360 nan 0.000 0.444 12 G N -0.303 108.525 108.800 0.046 0.000 2.136 12 G HA2 -0.315 3.648 3.960 0.005 0.000 0.242 12 G HA3 -0.315 3.648 3.960 0.005 0.000 0.242 12 G C -0.009 174.965 174.900 0.124 0.000 0.989 12 G CA 0.688 45.809 45.100 0.036 0.000 0.682 12 G HN 0.130 nan 8.290 nan 0.000 0.522 13 K N 0.307 120.792 120.400 0.141 0.000 2.270 13 K HA 0.525 4.848 4.320 0.005 0.000 0.255 13 K C -2.822 173.865 176.600 0.145 0.000 0.936 13 K CA -2.278 54.092 56.287 0.138 0.000 0.809 13 K CB 2.246 34.802 32.500 0.093 0.000 1.131 13 K HN -0.026 nan 8.250 nan 0.000 0.427 14 P HA 0.102 nan 4.420 nan 0.000 0.271 14 P C -0.599 176.771 177.300 0.117 0.000 1.216 14 P CA -0.298 62.760 63.100 -0.070 0.000 0.771 14 P CB 0.568 31.905 31.700 -0.604 0.000 0.864 15 V N 5.575 125.610 119.914 0.203 0.000 2.383 15 V HA 0.226 4.350 4.120 0.005 0.000 0.264 15 V C 0.410 176.582 176.094 0.130 0.000 1.001 15 V CA -0.453 61.951 62.300 0.174 0.000 0.828 15 V CB 0.344 32.284 31.823 0.195 0.000 1.069 15 V HN 0.522 nan 8.190 nan 0.000 0.451 16 I N 3.972 124.566 120.570 0.040 0.000 2.752 16 I HA 0.080 4.253 4.170 0.005 0.000 0.289 16 I C 0.823 176.768 176.117 -0.288 0.000 1.197 16 I CA 0.793 61.983 61.300 -0.183 0.000 1.432 16 I CB 0.304 37.874 38.000 -0.717 0.000 1.359 16 I HN 0.479 nan 8.210 nan 0.000 0.571 17 R N 6.846 127.163 120.500 -0.305 0.000 2.711 17 R HA 0.696 5.040 4.340 0.005 0.000 0.284 17 R C -1.267 174.778 176.300 -0.424 0.000 0.968 17 R CA -0.945 54.843 56.100 -0.519 0.000 0.924 17 R CB 1.808 31.705 30.300 -0.672 0.000 1.162 17 R HN 0.505 nan 8.270 nan 0.000 0.465 18 L N 3.406 124.343 121.223 -0.476 0.000 2.343 18 L HA 0.447 4.790 4.340 0.005 0.000 0.278 18 L C -0.989 175.647 176.870 -0.389 0.000 0.996 18 L CA -0.613 54.069 54.840 -0.263 0.000 0.831 18 L CB 1.221 43.212 42.059 -0.114 0.000 1.232 18 L HN 0.487 nan 8.230 nan 0.000 0.413 19 F N 3.233 123.164 119.950 -0.033 0.000 2.368 19 F HA 0.358 4.888 4.527 0.005 0.000 0.362 19 F C 0.572 176.403 175.800 0.052 0.000 1.137 19 F CA -0.304 57.726 58.000 0.050 0.000 1.161 19 F CB 0.569 39.696 39.000 0.210 0.000 1.265 19 F HN 0.309 nan 8.300 nan 0.000 0.530 20 K N 1.883 122.290 120.400 0.012 0.000 2.295 20 K HA 0.563 4.886 4.320 0.005 0.000 0.239 20 K C -0.570 176.084 176.600 0.090 0.000 0.991 20 K CA -1.429 54.881 56.287 0.038 0.000 0.845 20 K CB 1.949 34.420 32.500 -0.049 0.000 1.197 20 K HN 0.084 nan 8.250 nan 0.000 0.441 21 K N 2.133 122.601 120.400 0.113 0.000 2.842 21 K HA 0.132 4.456 4.320 0.005 0.000 0.176 21 K C -1.386 175.257 176.600 0.071 0.000 1.080 21 K CA -0.054 56.315 56.287 0.136 0.000 0.954 21 K CB 0.448 33.045 32.500 0.162 0.000 1.203 21 K HN 0.446 nan 8.250 nan 0.000 0.611 22 E N 2.647 122.869 120.200 0.037 0.000 2.014 22 E HA 0.234 4.587 4.350 0.005 0.000 0.275 22 E C -0.629 175.987 176.600 0.026 0.000 0.997 22 E CA -0.504 55.909 56.400 0.022 0.000 0.804 22 E CB 0.404 30.104 29.700 0.000 0.000 1.090 22 E HN 0.415 nan 8.360 nan 0.000 0.401 23 N N 2.805 121.525 118.700 0.032 0.000 2.791 23 N HA -0.179 4.565 4.740 0.005 0.000 0.250 23 N C 0.681 176.215 175.510 0.041 0.000 1.082 23 N CA 0.796 53.865 53.050 0.031 0.000 0.680 23 N CB -1.298 37.203 38.487 0.022 0.000 0.918 23 N HN 0.985 nan 8.380 nan 0.000 0.555 24 G N -0.947 107.885 108.800 0.053 0.000 2.228 24 G HA2 -0.371 3.592 3.960 0.005 0.000 0.270 24 G HA3 -0.371 3.592 3.960 0.005 0.000 0.270 24 G C 0.014 174.962 174.900 0.080 0.000 0.976 24 G CA 1.099 46.237 45.100 0.063 0.000 0.636 24 G HN 0.402 nan 8.290 nan 0.000 0.542 25 K N 0.032 120.478 120.400 0.078 0.000 2.307 25 K HA 0.453 4.776 4.320 0.005 0.000 0.263 25 K C -0.516 176.158 176.600 0.123 0.000 0.973 25 K CA -1.134 55.209 56.287 0.094 0.000 0.846 25 K CB 1.265 33.796 32.500 0.051 0.000 1.100 25 K HN 0.157 nan 8.250 nan 0.000 0.438 26 F N 2.940 122.911 119.950 0.036 0.000 2.506 26 F HA 0.253 4.783 4.527 0.004 0.000 0.371 26 F C 0.167 175.989 175.800 0.037 0.000 1.078 26 F CA 0.070 58.099 58.000 0.048 0.000 1.195 26 F CB 0.141 39.177 39.000 0.061 0.000 1.099 26 F HN 0.461 nan 8.300 nan 0.000 0.548 27 K N 6.953 126.953 120.400 -0.667 0.000 2.375 27 K HA 0.767 5.090 4.320 0.005 0.000 0.249 27 K C -1.356 174.769 176.600 -0.792 0.000 0.942 27 K CA -0.643 55.293 56.287 -0.585 0.000 0.806 27 K CB 1.474 33.818 32.500 -0.260 0.000 1.227 27 K HN 0.737 nan 8.250 nan 0.000 0.430 28 I N 2.279 122.496 120.570 -0.588 0.000 2.389 28 I HA 0.516 4.689 4.170 0.005 0.000 0.288 28 I C 0.522 176.461 176.117 -0.298 0.000 0.999 28 I CA -0.887 60.086 61.300 -0.545 0.000 1.129 28 I CB 1.754 39.483 38.000 -0.453 0.000 1.288 28 I HN 0.918 nan 8.210 nan 0.000 0.444 29 E N 4.631 124.634 120.200 -0.328 0.000 2.204 29 E HA 0.539 4.893 4.350 0.005 0.000 0.276 29 E C -1.509 174.938 176.600 -0.255 0.000 0.974 29 E CA -0.565 55.734 56.400 -0.167 0.000 0.815 29 E CB 1.259 30.885 29.700 -0.123 0.000 1.119 29 E HN 0.654 nan 8.360 nan 0.000 0.393 30 H N 0.448 119.444 119.070 -0.124 0.000 2.529 30 H HA 0.616 5.175 4.556 0.005 0.000 0.348 30 H C -1.325 173.971 175.328 -0.053 0.000 1.152 30 H CA -0.537 55.453 56.048 -0.098 0.000 1.202 30 H CB 2.003 31.724 29.762 -0.070 0.000 1.562 30 H HN 0.534 nan 8.280 nan 0.000 0.515 31 D N 1.244 121.665 120.400 0.036 0.000 2.386 31 D HA 0.162 4.806 4.640 0.005 0.000 0.247 31 D C -0.261 176.091 176.300 0.087 0.000 1.336 31 D CA -0.602 53.431 54.000 0.056 0.000 0.976 31 D CB 0.726 41.544 40.800 0.030 0.000 1.257 31 D HN 0.537 nan 8.370 nan 0.000 0.570 32 R N 1.605 122.173 120.500 0.114 0.000 2.555 32 R HA 0.117 4.461 4.340 0.005 0.000 0.272 32 R C 1.157 177.542 176.300 0.141 0.000 1.089 32 R CA 0.201 56.376 56.100 0.125 0.000 1.126 32 R CB 0.252 30.612 30.300 0.100 0.000 1.250 32 R HN 0.355 nan 8.270 nan 0.000 0.551 33 T N -3.135 111.525 114.554 0.176 0.000 3.003 33 T HA 0.124 4.478 4.350 0.005 0.000 0.261 33 T C 0.277 175.122 174.700 0.241 0.000 1.003 33 T CA -0.462 61.745 62.100 0.178 0.000 0.917 33 T CB 0.030 68.987 68.868 0.148 0.000 1.084 33 T HN 0.072 nan 8.240 nan 0.000 0.522 34 F N 3.090 123.150 119.950 0.183 0.000 2.410 34 F HA 0.617 5.147 4.527 0.005 0.000 0.334 34 F C 0.295 176.288 175.800 0.321 0.000 1.134 34 F CA -0.660 57.478 58.000 0.231 0.000 1.227 34 F CB 0.725 39.828 39.000 0.170 0.000 1.194 34 F HN -0.012 nan 8.300 nan 0.000 0.571 35 R N 4.501 124.865 120.500 -0.227 0.000 2.574 35 R HA 0.374 4.717 4.340 0.005 0.000 0.288 35 R C -2.748 173.670 176.300 0.197 0.000 1.004 35 R CA -2.018 54.168 56.100 0.144 0.000 0.895 35 R CB 1.507 31.951 30.300 0.241 0.000 1.191 35 R HN 0.361 nan 8.270 nan 0.000 0.444 36 P HA 0.010 nan 4.420 nan 0.000 0.269 36 P C -1.508 175.867 177.300 0.125 0.000 1.209 36 P CA 0.063 63.329 63.100 0.276 0.000 0.776 36 P CB 0.306 32.047 31.700 0.069 0.000 0.876 37 Y N 0.683 120.921 120.300 -0.104 0.000 2.620 37 Y HA 0.675 5.228 4.550 0.005 0.000 0.331 37 Y C -1.275 174.506 175.900 -0.199 0.000 1.173 37 Y CA -1.435 56.507 58.100 -0.264 0.000 1.076 37 Y CB 0.489 38.560 38.460 -0.648 0.000 1.336 37 Y HN 0.393 nan 8.280 nan 0.000 0.459 38 I N -0.728 119.813 120.570 -0.049 0.000 3.294 38 I HA 0.757 4.930 4.170 0.005 0.000 0.311 38 I C -1.840 174.321 176.117 0.073 0.000 1.111 38 I CA -1.586 59.696 61.300 -0.030 0.000 0.976 38 I CB 2.965 41.021 38.000 0.094 0.000 1.260 38 I HN 0.753 nan 8.210 nan 0.000 0.474 39 Y N 0.865 121.345 120.300 0.299 0.000 2.462 39 Y HA 0.770 5.323 4.550 0.005 0.000 0.346 39 Y C -0.196 175.881 175.900 0.295 0.000 0.976 39 Y CA -1.160 57.141 58.100 0.335 0.000 1.044 39 Y CB 2.363 41.066 38.460 0.405 0.000 1.230 39 Y HN 0.796 nan 8.280 nan 0.000 0.455 40 A N 4.195 127.302 122.820 0.477 0.000 2.343 40 A HA 0.570 4.893 4.320 0.005 0.000 0.308 40 A C -1.752 176.029 177.584 0.329 0.000 1.092 40 A CA -0.672 51.543 52.037 0.297 0.000 0.751 40 A CB 1.044 20.159 19.000 0.193 0.000 1.203 40 A HN 0.833 nan 8.150 nan 0.000 0.452 41 L N 4.263 125.638 121.223 0.254 0.000 2.270 41 L HA 0.463 4.806 4.340 0.005 0.000 0.286 41 L C -1.139 175.814 176.870 0.137 0.000 1.059 41 L CA -0.535 54.447 54.840 0.235 0.000 0.839 41 L CB 0.122 42.346 42.059 0.276 0.000 1.221 41 L HN 0.659 nan 8.230 nan 0.000 0.431 42 L N 5.451 126.780 121.223 0.177 0.000 2.290 42 L HA 0.348 4.691 4.340 0.005 0.000 0.284 42 L C 1.525 178.437 176.870 0.070 0.000 1.078 42 L CA -0.431 54.451 54.840 0.070 0.000 0.815 42 L CB 1.372 43.451 42.059 0.034 0.000 1.162 42 L HN 0.703 nan 8.230 nan 0.000 0.435 43 R N 0.564 121.071 120.500 0.013 0.000 2.148 43 R HA -0.054 4.289 4.340 0.005 0.000 0.227 43 R C -0.147 176.171 176.300 0.029 0.000 1.103 43 R CA 0.868 56.979 56.100 0.018 0.000 0.983 43 R CB -0.034 30.263 30.300 -0.004 0.000 0.874 43 R HN 0.511 nan 8.270 nan 0.000 0.451 44 D N 1.043 121.454 120.400 0.019 0.000 2.389 44 D HA 0.096 4.740 4.640 0.005 0.000 0.256 44 D C -0.823 175.508 176.300 0.052 0.000 1.239 44 D CA -0.674 53.344 54.000 0.031 0.000 0.925 44 D CB 0.911 41.712 40.800 0.002 0.000 1.145 44 D HN -0.013 nan 8.370 nan 0.000 0.542 45 D N 1.874 122.368 120.400 0.156 0.000 2.489 45 D HA -0.022 4.621 4.640 0.005 0.000 0.265 45 D C 0.482 176.913 176.300 0.219 0.000 1.305 45 D CA 0.445 54.645 54.000 0.332 0.000 0.963 45 D CB 0.390 41.486 40.800 0.494 0.000 0.984 45 D HN 0.193 nan 8.370 nan 0.000 0.492 46 S N -0.827 114.897 115.700 0.039 0.000 2.663 46 S HA 0.002 4.475 4.470 0.005 0.000 0.247 46 S C 2.079 176.624 174.600 -0.092 0.000 1.074 46 S CA -0.062 58.138 58.200 -0.001 0.000 0.955 46 S CB 0.681 63.897 63.200 0.026 0.000 0.901 46 S HN 0.418 nan 8.310 nan 0.000 0.505 47 K N 1.391 121.723 120.400 -0.114 0.000 2.574 47 K HA 0.172 4.495 4.320 0.005 0.000 0.193 47 K C 1.520 177.984 176.600 -0.227 0.000 1.035 47 K CA 0.954 57.161 56.287 -0.133 0.000 0.982 47 K CB -1.118 31.295 32.500 -0.145 0.000 0.795 47 K HN 0.396 nan 8.250 nan 0.000 0.491 48 I N 0.957 121.292 120.570 -0.392 0.000 2.502 48 I HA -0.226 3.948 4.170 0.005 0.000 0.258 48 I C 1.689 177.596 176.117 -0.350 0.000 1.172 48 I CA 1.441 62.365 61.300 -0.626 0.000 1.430 48 I CB 0.122 37.290 38.000 -1.387 0.000 1.086 48 I HN 0.388 nan 8.210 nan 0.000 0.440 49 E N 1.152 121.227 120.200 -0.209 0.000 2.006 49 E HA -0.213 4.140 4.350 0.005 0.000 0.192 49 E C 1.992 178.557 176.600 -0.057 0.000 0.993 49 E CA 1.825 58.161 56.400 -0.107 0.000 0.808 49 E CB -0.543 29.120 29.700 -0.063 0.000 0.764 49 E HN 0.721 nan 8.360 nan 0.000 0.449 50 E N 0.593 120.783 120.200 -0.017 0.000 2.482 50 E HA -0.010 4.343 4.350 0.005 0.000 0.196 50 E C 1.783 178.432 176.600 0.083 0.000 1.047 50 E CA 0.148 56.564 56.400 0.027 0.000 0.869 50 E CB -0.104 29.622 29.700 0.044 0.000 0.836 50 E HN -0.019 nan 8.360 nan 0.000 0.520 51 V N 1.500 121.447 119.914 0.055 0.000 2.725 51 V HA -0.091 4.032 4.120 0.005 0.000 0.247 51 V C 1.558 177.655 176.094 0.005 0.000 1.058 51 V CA 1.310 63.655 62.300 0.075 0.000 1.080 51 V CB -0.132 31.615 31.823 -0.127 0.000 0.713 51 V HN 0.321 nan 8.190 nan 0.000 0.465 52 K N 0.131 120.503 120.400 -0.048 0.000 2.546 52 K HA 0.198 4.521 4.320 0.005 0.000 0.198 52 K C 1.165 177.765 176.600 0.001 0.000 1.028 52 K CA 0.871 57.144 56.287 -0.024 0.000 1.150 52 K CB 0.040 32.515 32.500 -0.042 0.000 0.876 52 K HN 0.335 nan 8.250 nan 0.000 0.508 53 K N 0.740 121.142 120.400 0.004 0.000 2.391 53 K HA 0.205 4.528 4.320 0.005 0.000 0.197 53 K C 0.380 176.981 176.600 0.001 0.000 1.087 53 K CA 0.080 56.368 56.287 0.001 0.000 1.012 53 K CB -0.171 32.324 32.500 -0.009 0.000 0.925 53 K HN 0.112 nan 8.250 nan 0.000 0.547 54 I N 1.631 122.206 120.570 0.009 0.000 3.003 54 I HA 0.250 4.423 4.170 0.005 0.000 0.294 54 I C 0.804 176.924 176.117 0.006 0.000 1.237 54 I CA 0.953 62.255 61.300 0.003 0.000 1.417 54 I CB 1.339 39.349 38.000 0.015 0.000 1.340 54 I HN 0.301 nan 8.210 nan 0.000 0.594 55 T N 2.573 117.127 114.554 -0.001 0.000 2.840 55 T HA 0.790 5.143 4.350 0.005 0.000 0.317 55 T C -0.604 174.095 174.700 -0.001 0.000 1.401 55 T CA -0.116 61.986 62.100 0.004 0.000 1.028 55 T CB 1.292 70.162 68.868 0.003 0.000 1.317 55 T HN 0.905 nan 8.240 nan 0.000 0.495 56 G N 0.171 108.973 108.800 0.004 0.000 3.022 56 G HA2 0.811 4.774 3.960 0.005 0.000 0.284 56 G HA3 0.811 4.774 3.960 0.005 0.000 0.284 56 G C -1.175 173.728 174.900 0.006 0.000 1.375 56 G CA 0.074 45.175 45.100 0.002 0.000 0.902 56 G HN 1.102 nan 8.290 nan 0.000 0.538 57 E N -1.245 118.959 120.200 0.007 0.000 2.331 57 E HA 0.626 4.979 4.350 0.005 0.000 0.275 57 E C 0.333 176.946 176.600 0.022 0.000 0.895 57 E CA -0.162 56.246 56.400 0.012 0.000 0.753 57 E CB 1.610 31.312 29.700 0.004 0.000 1.216 57 E HN 0.931 nan 8.360 nan 0.000 0.434 58 R N -0.317 120.208 120.500 0.040 0.000 2.320 58 R HA 0.229 4.572 4.340 0.005 0.000 0.193 58 R C 0.352 176.739 176.300 0.146 0.000 0.885 58 R CA 0.318 56.459 56.100 0.067 0.000 1.085 58 R CB 0.592 30.919 30.300 0.046 0.000 1.253 58 R HN 0.498 nan 8.270 nan 0.000 0.636 59 H N 0.092 119.147 119.070 -0.025 0.000 2.779 59 H HA 0.393 4.952 4.556 0.005 0.000 0.230 59 H C 0.052 175.365 175.328 -0.024 0.000 1.365 59 H CA 0.482 56.514 56.048 -0.026 0.000 1.086 59 H CB 0.909 30.650 29.762 -0.036 0.000 2.038 59 H HN 0.650 nan 8.280 nan 0.000 0.558 60 G N -0.464 108.324 108.800 -0.020 0.000 2.539 60 G HA2 -0.147 3.816 3.960 0.005 0.000 0.230 60 G HA3 -0.147 3.816 3.960 0.005 0.000 0.230 60 G C 0.574 175.469 174.900 -0.009 0.000 1.758 60 G CA -0.046 45.033 45.100 -0.035 0.000 1.433 60 G HN 0.603 nan 8.290 nan 0.000 0.494 61 K N -0.156 120.245 120.400 0.002 0.000 2.443 61 K HA 0.610 4.934 4.320 0.005 0.000 0.268 61 K C 0.900 177.504 176.600 0.006 0.000 0.971 61 K CA 1.488 57.777 56.287 0.003 0.000 0.902 61 K CB -0.856 31.648 32.500 0.007 0.000 0.950 61 K HN 2.257 nan 8.250 nan 0.000 0.525 62 I N 0.525 121.098 120.570 0.005 0.000 2.307 62 I HA 0.639 4.812 4.170 0.005 0.000 0.287 62 I C 0.837 176.960 176.117 0.011 0.000 1.054 62 I CA -0.730 60.573 61.300 0.006 0.000 1.218 62 I CB 0.015 38.016 38.000 0.001 0.000 1.398 62 I HN 1.268 nan 8.210 nan 0.000 0.475 63 V N 4.213 124.136 119.914 0.015 0.000 2.539 63 V HA 0.571 4.695 4.120 0.005 0.000 0.300 63 V C 0.702 176.811 176.094 0.024 0.000 1.019 63 V CA 0.723 63.036 62.300 0.022 0.000 1.160 63 V CB -0.543 31.294 31.823 0.025 0.000 0.901 63 V HN 1.667 nan 8.190 nan 0.000 0.481 64 R N 5.856 126.374 120.500 0.031 0.000 2.562 64 R HA 0.701 5.044 4.340 0.005 0.000 0.298 64 R C -0.214 176.116 176.300 0.049 0.000 0.961 64 R CA -0.730 55.389 56.100 0.033 0.000 0.881 64 R CB 1.122 31.439 30.300 0.027 0.000 1.159 64 R HN 0.916 nan 8.270 nan 0.000 0.450 65 I N 4.830 125.432 120.570 0.053 0.000 2.800 65 I HA -0.068 4.105 4.170 0.005 0.000 0.309 65 I C 1.882 178.050 176.117 0.085 0.000 1.182 65 I CA 0.311 61.658 61.300 0.077 0.000 1.794 65 I CB -0.485 37.558 38.000 0.073 0.000 1.548 65 I HN 0.655 nan 8.210 nan 0.000 0.850 66 V N 1.293 121.263 119.914 0.093 0.000 3.485 66 V HA 0.011 4.134 4.120 0.005 0.000 0.273 66 V C 0.475 176.617 176.094 0.080 0.000 1.243 66 V CA 0.839 63.187 62.300 0.080 0.000 1.201 66 V CB -0.960 30.912 31.823 0.081 0.000 0.927 66 V HN 0.775 nan 8.190 nan 0.000 0.540 67 D N -1.726 118.742 120.400 0.113 0.000 3.105 67 D HA 0.375 5.018 4.640 0.005 0.000 0.297 67 D C -1.620 174.806 176.300 0.210 0.000 1.148 67 D CA 0.403 54.466 54.000 0.106 0.000 0.721 67 D CB 1.907 42.700 40.800 -0.013 0.000 1.295 67 D HN 0.725 nan 8.370 nan 0.000 0.457 68 V N -1.355 118.691 119.914 0.221 0.000 3.108 68 V HA 0.868 4.991 4.120 0.005 0.000 0.287 68 V C -1.937 174.392 176.094 0.391 0.000 1.436 68 V CA -0.727 61.789 62.300 0.360 0.000 1.001 68 V CB 1.949 33.952 31.823 0.300 0.000 1.141 68 V HN 0.736 nan 8.190 nan 0.000 0.443 69 E N 1.466 121.958 120.200 0.485 0.000 2.349 69 E HA 0.375 4.728 4.350 0.005 0.000 0.290 69 E C -1.111 175.455 176.600 -0.057 0.000 0.901 69 E CA -0.881 55.667 56.400 0.248 0.000 0.800 69 E CB 2.010 31.796 29.700 0.144 0.000 1.303 69 E HN 0.842 nan 8.360 nan 0.000 0.397 70 K N 3.445 123.438 120.400 -0.679 0.000 2.361 70 K HA 0.152 4.475 4.320 0.005 0.000 0.283 70 K C -0.838 175.424 176.600 -0.564 0.000 1.078 70 K CA -0.144 55.367 56.287 -1.294 0.000 1.041 70 K CB 0.399 31.916 32.500 -1.637 0.000 0.932 70 K HN 0.437 nan 8.250 nan 0.000 0.462 71 V N 3.622 123.289 119.914 -0.410 0.000 2.881 71 V HA 0.221 4.344 4.120 0.005 0.000 0.316 71 V C -0.065 175.874 176.094 -0.259 0.000 1.070 71 V CA -0.772 61.383 62.300 -0.242 0.000 0.976 71 V CB 1.762 33.510 31.823 -0.126 0.000 1.038 71 V HN 0.746 nan 8.190 nan 0.000 0.446 72 E N 2.407 122.489 120.200 -0.198 0.000 2.731 72 E HA 0.264 4.617 4.350 0.005 0.000 0.220 72 E C -0.406 176.098 176.600 -0.159 0.000 1.087 72 E CA -0.387 55.909 56.400 -0.174 0.000 1.020 72 E CB 0.405 30.023 29.700 -0.136 0.000 1.339 72 E HN 0.487 nan 8.360 nan 0.000 0.444 73 K N 1.333 121.613 120.400 -0.199 0.000 2.440 73 K HA 0.348 4.671 4.320 0.005 0.000 0.252 73 K C 0.319 176.836 176.600 -0.137 0.000 1.044 73 K CA -0.364 55.811 56.287 -0.186 0.000 0.962 73 K CB 0.614 32.951 32.500 -0.272 0.000 1.269 73 K HN 0.247 nan 8.250 nan 0.000 0.505 74 K N -0.329 120.007 120.400 -0.107 0.000 2.426 74 K HA 0.480 4.803 4.320 0.005 0.000 0.251 74 K C -1.410 175.177 176.600 -0.023 0.000 0.941 74 K CA -0.764 55.489 56.287 -0.058 0.000 0.808 74 K CB 1.409 33.879 32.500 -0.051 0.000 1.265 74 K HN 0.311 nan 8.250 nan 0.000 0.432 75 F N 3.730 123.579 119.950 -0.168 0.000 2.467 75 F HA 0.365 4.895 4.527 0.005 0.000 0.336 75 F C 0.492 176.232 175.800 -0.099 0.000 1.123 75 F CA -0.861 57.027 58.000 -0.186 0.000 0.964 75 F CB 0.855 39.706 39.000 -0.248 0.000 1.136 75 F HN 0.749 nan 8.300 nan 0.000 0.447 76 L N 5.759 126.608 121.223 -0.623 0.000 4.111 76 L HA -0.372 3.971 4.340 0.005 0.000 0.428 76 L C 1.167 177.981 176.870 -0.095 0.000 1.149 76 L CA 1.093 55.732 54.840 -0.335 0.000 0.981 76 L CB -1.706 40.182 42.059 -0.286 0.000 1.914 76 L HN 1.156 nan 8.230 nan 0.000 1.016 77 G N -2.467 106.282 108.800 -0.084 0.000 2.349 77 G HA2 -0.231 3.732 3.960 0.005 0.000 0.213 77 G HA3 -0.231 3.732 3.960 0.005 0.000 0.213 77 G C 0.321 175.223 174.900 0.003 0.000 1.044 77 G CA 0.108 45.198 45.100 -0.017 0.000 0.633 77 G HN 0.156 nan 8.290 nan 0.000 0.506 78 K N 1.787 122.202 120.400 0.026 0.000 2.202 78 K HA 0.505 4.828 4.320 0.005 0.000 0.264 78 K C -2.465 174.152 176.600 0.028 0.000 1.010 78 K CA -1.935 54.375 56.287 0.038 0.000 0.940 78 K CB 0.544 33.084 32.500 0.066 0.000 0.983 78 K HN 0.165 nan 8.250 nan 0.000 0.475 79 P HA 0.276 nan 4.420 nan 0.000 0.272 79 P C -0.459 176.832 177.300 -0.014 0.000 1.223 79 P CA -0.128 62.965 63.100 -0.012 0.000 0.784 79 P CB 0.607 32.297 31.700 -0.016 0.000 0.923 80 I N 0.304 120.846 120.570 -0.046 0.000 2.828 80 I HA 0.365 4.538 4.170 0.005 0.000 0.295 80 I C -1.405 174.650 176.117 -0.104 0.000 1.459 80 I CA -0.528 60.732 61.300 -0.067 0.000 1.015 80 I CB 2.210 40.156 38.000 -0.090 0.000 1.345 80 I HN 0.315 nan 8.210 nan 0.000 0.449 81 T N 4.991 119.491 114.554 -0.091 0.000 2.864 81 T HA 0.790 5.143 4.350 0.005 0.000 0.310 81 T C -0.319 174.321 174.700 -0.100 0.000 1.040 81 T CA -0.390 61.632 62.100 -0.131 0.000 0.977 81 T CB 1.000 69.800 68.868 -0.113 0.000 0.976 81 T HN 0.700 nan 8.240 nan 0.000 0.459 82 V N 2.366 122.182 119.914 -0.163 0.000 3.204 82 V HA 0.983 5.106 4.120 0.005 0.000 0.316 82 V C -1.366 174.679 176.094 -0.083 0.000 1.160 82 V CA -1.983 60.313 62.300 -0.006 0.000 1.044 82 V CB 1.392 33.187 31.823 -0.046 0.000 1.136 82 V HN 0.936 nan 8.190 nan 0.000 0.455 83 W N 0.779 122.165 121.300 0.143 0.000 2.656 83 W HA 0.650 5.313 4.660 0.005 0.000 0.327 83 W C 0.025 176.748 176.519 0.340 0.000 1.041 83 W CA -0.719 56.740 57.345 0.190 0.000 1.229 83 W CB 1.791 31.333 29.460 0.137 0.000 1.397 83 W HN 0.524 nan 8.180 nan 0.000 0.479 84 K N 4.213 124.924 120.400 0.519 0.000 2.219 84 K HA 0.299 4.622 4.320 0.005 0.000 0.280 84 K C -0.492 176.332 176.600 0.374 0.000 1.104 84 K CA -0.211 56.322 56.287 0.410 0.000 0.925 84 K CB -0.060 32.600 32.500 0.267 0.000 1.261 84 K HN 0.484 nan 8.250 nan 0.000 0.445 85 L N 5.637 127.044 121.223 0.306 0.000 2.356 85 L HA 0.220 4.563 4.340 0.005 0.000 0.282 85 L C -0.324 176.683 176.870 0.228 0.000 1.132 85 L CA -0.862 54.148 54.840 0.282 0.000 0.923 85 L CB -0.678 41.506 42.059 0.208 0.000 1.278 85 L HN 0.396 nan 8.230 nan 0.000 0.436 86 Y N 3.324 123.708 120.300 0.141 0.000 2.480 86 Y HA 0.338 4.891 4.550 0.005 0.000 0.338 86 Y C 0.559 176.517 175.900 0.097 0.000 1.220 86 Y CA 0.057 58.232 58.100 0.124 0.000 1.430 86 Y CB 0.563 39.068 38.460 0.075 0.000 1.311 86 Y HN 0.393 nan 8.280 nan 0.000 0.575 87 L N 1.156 122.510 121.223 0.218 0.000 2.309 87 L HA 0.370 4.713 4.340 0.005 0.000 0.261 87 L C 1.062 178.007 176.870 0.125 0.000 1.021 87 L CA -0.867 54.056 54.840 0.139 0.000 0.823 87 L CB 2.049 44.161 42.059 0.089 0.000 1.366 87 L HN 0.613 nan 8.230 nan 0.000 0.423 88 E N -0.215 120.044 120.200 0.098 0.000 2.170 88 E HA -0.064 4.289 4.350 0.005 0.000 0.191 88 E C -0.035 176.606 176.600 0.068 0.000 0.981 88 E CA 0.622 57.075 56.400 0.088 0.000 0.830 88 E CB 0.569 30.319 29.700 0.084 0.000 0.775 88 E HN 0.480 nan 8.360 nan 0.000 0.470 89 H N -1.636 117.390 119.070 -0.074 0.000 2.996 89 H HA 0.189 4.748 4.556 0.005 0.000 0.368 89 H C -2.378 172.824 175.328 -0.210 0.000 1.185 89 H CA -1.840 54.098 56.048 -0.184 0.000 1.160 89 H CB 2.304 31.999 29.762 -0.112 0.000 1.820 89 H HN -0.224 nan 8.280 nan 0.000 0.547 90 P HA -0.187 nan 4.420 nan 0.000 0.215 90 P C 1.289 178.631 177.300 0.070 0.000 1.163 90 P CA 1.593 64.505 63.100 -0.313 0.000 0.894 90 P CB 0.384 31.737 31.700 -0.579 0.000 0.791 91 Q N -0.404 119.607 119.800 0.351 0.000 2.217 91 Q HA -0.214 4.129 4.340 0.005 0.000 0.209 91 Q C 1.437 177.502 176.000 0.109 0.000 0.988 91 Q CA 1.888 57.816 55.803 0.208 0.000 0.878 91 Q CB -1.145 27.662 28.738 0.115 0.000 0.909 91 Q HN 0.319 nan 8.270 nan 0.000 0.424 92 D N -1.386 119.084 120.400 0.116 0.000 2.264 92 D HA -0.120 4.523 4.640 0.005 0.000 0.208 92 D C 1.628 177.958 176.300 0.050 0.000 0.966 92 D CA 0.676 54.714 54.000 0.065 0.000 0.864 92 D CB -0.058 40.783 40.800 0.069 0.000 0.933 92 D HN 0.135 nan 8.370 nan 0.000 0.499 93 V N 1.026 120.972 119.914 0.053 0.000 2.295 93 V HA -0.121 4.002 4.120 0.005 0.000 0.246 93 V C -0.974 175.138 176.094 0.030 0.000 1.049 93 V CA 1.669 63.995 62.300 0.043 0.000 1.024 93 V CB -0.742 31.111 31.823 0.050 0.000 0.648 93 V HN 0.137 nan 8.190 nan 0.000 0.447 94 P HA -0.094 nan 4.420 nan 0.000 0.218 94 P C 1.728 179.027 177.300 -0.002 0.000 1.148 94 P CA 1.845 64.956 63.100 0.019 0.000 0.822 94 P CB -0.223 31.497 31.700 0.033 0.000 0.784 95 T N 0.870 115.430 114.554 0.009 0.000 2.569 95 T HA -0.182 4.171 4.350 0.005 0.000 0.263 95 T C 1.635 176.329 174.700 -0.010 0.000 1.074 95 T CA 1.979 64.080 62.100 0.002 0.000 1.176 95 T CB -1.088 67.787 68.868 0.013 0.000 0.863 95 T HN 0.186 nan 8.240 nan 0.000 0.410 96 I N 0.085 120.653 120.570 -0.004 0.000 3.001 96 I HA 0.139 4.312 4.170 0.005 0.000 0.268 96 I C 2.102 178.195 176.117 -0.039 0.000 1.267 96 I CA 0.789 62.083 61.300 -0.010 0.000 1.472 96 I CB -0.571 37.435 38.000 0.011 0.000 1.089 96 I HN 0.007 nan 8.210 nan 0.000 0.468 97 R N 1.002 121.463 120.500 -0.065 0.000 2.066 97 R HA -0.106 4.237 4.340 0.005 0.000 0.232 97 R C 2.283 178.485 176.300 -0.163 0.000 1.131 97 R CA 1.584 57.594 56.100 -0.150 0.000 0.955 97 R CB -0.476 29.701 30.300 -0.205 0.000 0.851 97 R HN 0.533 nan 8.270 nan 0.000 0.432 98 E N 0.784 120.915 120.200 -0.115 0.000 2.130 98 E HA -0.263 4.090 4.350 0.005 0.000 0.196 98 E C 2.143 178.696 176.600 -0.078 0.000 0.998 98 E CA 2.096 58.438 56.400 -0.096 0.000 0.806 98 E CB 0.125 29.789 29.700 -0.060 0.000 0.738 98 E HN 0.314 nan 8.360 nan 0.000 0.459 99 K N 0.288 120.653 120.400 -0.058 0.000 2.005 99 K HA -0.031 4.292 4.320 0.005 0.000 0.214 99 K C 2.078 178.658 176.600 -0.034 0.000 1.030 99 K CA 1.175 57.440 56.287 -0.037 0.000 0.955 99 K CB -1.421 31.066 32.500 -0.022 0.000 0.767 99 K HN 0.053 nan 8.250 nan 0.000 0.446 100 V N 2.526 122.424 119.914 -0.027 0.000 2.352 100 V HA -0.381 3.743 4.120 0.005 0.000 0.266 100 V C 2.393 178.460 176.094 -0.045 0.000 1.117 100 V CA 2.744 65.032 62.300 -0.020 0.000 1.109 100 V CB -1.014 30.792 31.823 -0.028 0.000 0.705 100 V HN 0.780 nan 8.190 nan 0.000 0.455 101 R N -0.565 119.882 120.500 -0.090 0.000 2.449 101 R HA 0.111 4.455 4.340 0.005 0.000 0.262 101 R C 1.225 177.485 176.300 -0.067 0.000 1.006 101 R CA 0.300 56.335 56.100 -0.109 0.000 1.104 101 R CB 0.105 30.296 30.300 -0.182 0.000 1.206 101 R HN 0.441 nan 8.270 nan 0.000 0.538 102 E N 0.800 120.985 120.200 -0.024 0.000 2.192 102 E HA -0.036 4.318 4.350 0.005 0.000 0.196 102 E C -0.109 176.525 176.600 0.057 0.000 0.922 102 E CA 0.251 56.650 56.400 -0.001 0.000 0.924 102 E CB -0.435 29.261 29.700 -0.007 0.000 0.911 102 E HN 0.490 nan 8.360 nan 0.000 0.478 103 H N 3.708 122.747 119.070 -0.051 0.000 3.237 103 H HA -0.040 4.519 4.556 0.005 0.000 0.270 103 H C -1.628 173.674 175.328 -0.043 0.000 0.900 103 H CA -1.117 54.904 56.048 -0.045 0.000 1.415 103 H CB 0.877 30.609 29.762 -0.049 0.000 1.484 103 H HN -0.147 nan 8.280 nan 0.000 0.540 104 P HA -0.231 nan 4.420 nan 0.000 0.222 104 P C 0.939 178.188 177.300 -0.086 0.000 1.139 104 P CA 1.494 64.623 63.100 0.048 0.000 0.790 104 P CB 0.061 31.809 31.700 0.081 0.000 0.757 105 A N -0.732 121.877 122.820 -0.351 0.000 1.972 105 A HA -0.057 4.266 4.320 0.005 0.000 0.219 105 A C 1.160 178.583 177.584 -0.269 0.000 1.169 105 A CA 1.289 53.032 52.037 -0.491 0.000 0.635 105 A CB -1.264 17.069 19.000 -1.111 0.000 0.810 105 A HN 0.229 nan 8.150 nan 0.000 0.446 106 V N -3.303 116.485 119.914 -0.210 0.000 2.617 106 V HA 0.541 4.664 4.120 0.005 0.000 0.298 106 V C 1.010 177.060 176.094 -0.074 0.000 1.048 106 V CA -0.329 61.905 62.300 -0.110 0.000 0.964 106 V CB 1.525 33.290 31.823 -0.097 0.000 1.004 106 V HN 0.024 nan 8.190 nan 0.000 0.466 107 V N 1.424 121.310 119.914 -0.047 0.000 2.949 107 V HA 0.299 4.422 4.120 0.005 0.000 0.245 107 V C 0.492 176.537 176.094 -0.080 0.000 1.086 107 V CA 1.579 63.855 62.300 -0.040 0.000 1.097 107 V CB -0.465 31.356 31.823 -0.004 0.000 0.762 107 V HN 1.154 nan 8.190 nan 0.000 0.470 108 D N -1.461 118.859 120.400 -0.133 0.000 2.926 108 D HA 0.287 4.930 4.640 0.005 0.000 0.272 108 D C -1.489 174.537 176.300 -0.456 0.000 1.172 108 D CA -0.439 53.380 54.000 -0.302 0.000 0.731 108 D CB 1.197 41.771 40.800 -0.376 0.000 1.282 108 D HN 0.171 nan 8.370 nan 0.000 0.430 109 I N -1.633 118.591 120.570 -0.578 0.000 2.910 109 I HA 0.854 5.027 4.170 0.005 0.000 0.310 109 I C -0.829 174.938 176.117 -0.583 0.000 1.043 109 I CA -0.789 60.274 61.300 -0.395 0.000 1.053 109 I CB 1.867 39.781 38.000 -0.144 0.000 1.242 109 I HN 0.179 nan 8.210 nan 0.000 0.452 110 F N -0.467 119.723 119.950 0.400 0.000 2.650 110 F HA 0.429 4.959 4.527 0.005 0.000 0.320 110 F C 0.126 176.068 175.800 0.236 0.000 1.091 110 F CA -0.772 57.412 58.000 0.306 0.000 0.962 110 F CB 1.036 40.189 39.000 0.256 0.000 1.363 110 F HN 0.620 nan 8.300 nan 0.000 0.482 111 E N 0.248 120.569 120.200 0.201 0.000 2.165 111 E HA -0.286 4.067 4.350 0.005 0.000 0.203 111 E C -0.473 176.091 176.600 -0.060 0.000 1.335 111 E CA 0.811 57.230 56.400 0.032 0.000 0.708 111 E CB -1.294 28.521 29.700 0.190 0.000 1.105 111 E HN 0.689 nan 8.360 nan 0.000 0.346 112 Y N -1.876 118.434 120.300 0.016 0.000 2.445 112 Y HA 0.262 4.816 4.550 0.006 0.000 0.247 112 Y C 0.854 176.745 175.900 -0.016 0.000 1.129 112 Y CA -0.017 58.066 58.100 -0.028 0.000 1.251 112 Y CB 0.182 38.629 38.460 -0.022 0.000 1.176 112 Y HN 0.013 nan 8.280 nan 0.000 0.522 113 D N 0.667 121.022 120.400 -0.075 0.000 2.559 113 D HA 0.207 4.850 4.640 0.005 0.000 0.234 113 D C -0.307 176.001 176.300 0.014 0.000 1.226 113 D CA -0.063 53.952 54.000 0.025 0.000 0.830 113 D CB -0.479 40.307 40.800 -0.023 0.000 1.028 113 D HN 0.380 nan 8.370 nan 0.000 0.492 114 I N 1.236 121.822 120.570 0.025 0.000 2.297 114 I HA 0.272 4.445 4.170 0.005 0.000 0.291 114 I C -2.036 174.177 176.117 0.160 0.000 1.033 114 I CA -2.156 59.204 61.300 0.100 0.000 1.253 114 I CB 1.023 39.072 38.000 0.082 0.000 1.396 114 I HN -0.306 nan 8.210 nan 0.000 0.476 115 P HA -0.110 nan 4.420 nan 0.000 0.263 115 P C 0.525 177.956 177.300 0.219 0.000 1.175 115 P CA 0.133 63.380 63.100 0.245 0.000 0.761 115 P CB 0.396 32.261 31.700 0.274 0.000 0.794 116 F N 3.962 123.940 119.950 0.047 0.000 2.091 116 F HA -0.289 4.241 4.527 0.006 0.000 0.299 116 F C 2.144 177.891 175.800 -0.088 0.000 1.103 116 F CA 2.282 60.236 58.000 -0.076 0.000 1.228 116 F CB -0.772 38.011 39.000 -0.362 0.000 0.984 116 F HN 0.379 nan 8.300 nan 0.000 0.477 117 A N -0.108 122.740 122.820 0.047 0.000 1.930 117 A HA -0.151 4.172 4.320 0.005 0.000 0.217 117 A C 2.237 179.746 177.584 -0.125 0.000 1.175 117 A CA 1.466 53.459 52.037 -0.073 0.000 0.627 117 A CB -0.457 18.590 19.000 0.080 0.000 0.815 117 A HN 0.271 nan 8.150 nan 0.000 0.443 118 K N -0.292 120.066 120.400 -0.070 0.000 2.062 118 K HA -0.091 4.232 4.320 0.005 0.000 0.205 118 K C 2.046 178.583 176.600 -0.104 0.000 1.051 118 K CA 1.435 57.644 56.287 -0.130 0.000 0.941 118 K CB -0.459 31.999 32.500 -0.070 0.000 0.719 118 K HN 0.404 nan 8.250 nan 0.000 0.440 119 R N 0.857 121.313 120.500 -0.074 0.000 2.127 119 R HA -0.168 4.175 4.340 0.005 0.000 0.238 119 R C 2.105 178.242 176.300 -0.272 0.000 1.134 119 R CA 1.252 57.309 56.100 -0.072 0.000 0.975 119 R CB -0.984 29.316 30.300 -0.000 0.000 0.865 119 R HN 0.260 nan 8.270 nan 0.000 0.447 120 Y N 0.505 120.343 120.300 -0.770 0.000 2.089 120 Y HA -0.139 4.414 4.550 0.005 0.000 0.282 120 Y C 1.871 177.446 175.900 -0.542 0.000 1.139 120 Y CA 2.113 59.553 58.100 -1.099 0.000 1.123 120 Y CB -0.468 37.320 38.460 -1.120 0.000 0.980 120 Y HN 0.031 nan 8.280 nan 0.000 0.493 121 L N -0.308 120.711 121.223 -0.340 0.000 1.997 121 L HA -0.322 4.021 4.340 0.005 0.000 0.216 121 L C 2.467 179.144 176.870 -0.321 0.000 1.074 121 L CA 1.977 56.631 54.840 -0.310 0.000 0.763 121 L CB -0.914 41.033 42.059 -0.186 0.000 0.890 121 L HN 0.315 nan 8.230 nan 0.000 0.434 122 I N 0.061 120.471 120.570 -0.266 0.000 2.039 122 I HA -0.364 3.809 4.170 0.005 0.000 0.233 122 I C 2.250 178.070 176.117 -0.495 0.000 1.040 122 I CA 1.851 62.989 61.300 -0.269 0.000 1.308 122 I CB -0.590 37.314 38.000 -0.160 0.000 1.035 122 I HN 0.290 nan 8.210 nan 0.000 0.392 123 D N 0.700 120.733 120.400 -0.611 0.000 2.116 123 D HA -0.227 4.416 4.640 0.005 0.000 0.193 123 D C 2.028 178.123 176.300 -0.341 0.000 0.998 123 D CA 1.356 54.889 54.000 -0.778 0.000 0.836 123 D CB -0.306 40.446 40.800 -0.080 0.000 0.951 123 D HN 0.082 nan 8.370 nan 0.000 0.449 124 K N -0.466 119.713 120.400 -0.368 0.000 2.555 124 K HA 0.084 4.407 4.320 0.005 0.000 0.193 124 K C 1.111 177.563 176.600 -0.246 0.000 1.032 124 K CA 0.737 56.807 56.287 -0.362 0.000 1.004 124 K CB -0.192 31.803 32.500 -0.842 0.000 0.804 124 K HN 0.212 nan 8.250 nan 0.000 0.496 125 G N 0.212 108.878 108.800 -0.224 0.000 2.166 125 G HA2 -0.289 3.674 3.960 0.005 0.000 0.260 125 G HA3 -0.289 3.674 3.960 0.005 0.000 0.260 125 G C -0.147 174.680 174.900 -0.122 0.000 0.986 125 G CA 0.438 45.462 45.100 -0.126 0.000 0.683 125 G HN 0.250 nan 8.290 nan 0.000 0.527 126 L N 1.050 122.166 121.223 -0.180 0.000 2.331 126 L HA 0.592 4.935 4.340 0.005 0.000 0.278 126 L C 1.031 177.844 176.870 -0.095 0.000 1.106 126 L CA -0.698 54.062 54.840 -0.133 0.000 0.824 126 L CB 1.022 42.983 42.059 -0.163 0.000 1.142 126 L HN 0.378 nan 8.230 nan 0.000 0.443 127 I N 1.812 122.351 120.570 -0.052 0.000 2.418 127 I HA 0.557 4.730 4.170 0.005 0.000 0.287 127 I C -2.583 173.525 176.117 -0.014 0.000 1.008 127 I CA -2.395 58.888 61.300 -0.029 0.000 1.104 127 I CB 1.784 39.780 38.000 -0.006 0.000 1.264 127 I HN 0.299 nan 8.210 nan 0.000 0.438 131 G N 2.950 111.756 108.800 0.010 0.000 2.373 131 G HA2 -0.081 3.883 3.960 0.005 0.000 0.634 131 G HA3 -0.081 3.883 3.960 0.005 0.000 0.634 131 G C -0.924 173.982 174.900 0.011 0.000 1.267 131 G CA -0.235 44.872 45.100 0.011 0.000 1.008 131 G HN 0.499 nan 8.290 nan 0.000 0.497 132 E N 0.055 120.263 120.200 0.013 0.000 3.898 132 E HA 0.350 4.703 4.350 0.005 0.000 0.219 132 E C -0.414 176.197 176.600 0.018 0.000 1.207 132 E CA -0.405 56.003 56.400 0.013 0.000 1.240 132 E CB 0.167 29.874 29.700 0.012 0.000 1.239 132 E HN 0.337 nan 8.360 nan 0.000 0.422 133 E N 1.156 121.369 120.200 0.023 0.000 2.249 133 E HA 0.095 4.448 4.350 0.005 0.000 0.280 133 E C -0.516 176.103 176.600 0.032 0.000 1.016 133 E CA -0.495 55.923 56.400 0.031 0.000 0.830 133 E CB 1.578 31.303 29.700 0.041 0.000 1.081 133 E HN 0.298 nan 8.360 nan 0.000 0.395 134 E N 3.150 123.371 120.200 0.037 0.000 2.217 134 E HA 0.115 4.468 4.350 0.005 0.000 0.279 134 E C -0.875 175.754 176.600 0.048 0.000 1.068 134 E CA -0.066 56.358 56.400 0.039 0.000 0.882 134 E CB -0.018 29.707 29.700 0.041 0.000 1.039 134 E HN 0.315 nan 8.360 nan 0.000 0.418 135 L N 4.912 126.162 121.223 0.045 0.000 2.312 135 L HA 0.382 4.725 4.340 0.005 0.000 0.281 135 L C 0.454 177.365 176.870 0.069 0.000 1.070 135 L CA -0.795 54.078 54.840 0.055 0.000 0.805 135 L CB 1.094 43.178 42.059 0.041 0.000 1.174 135 L HN 0.373 nan 8.230 nan 0.000 0.434 136 K N 4.638 125.084 120.400 0.077 0.000 2.285 136 K HA 0.481 4.805 4.320 0.005 0.000 0.286 136 K C -0.761 175.912 176.600 0.122 0.000 1.072 136 K CA -0.162 56.180 56.287 0.092 0.000 0.913 136 K CB 0.844 33.388 32.500 0.073 0.000 1.067 136 K HN 0.419 nan 8.250 nan 0.000 0.479 137 I N 3.897 124.568 120.570 0.169 0.000 2.353 137 I HA 0.283 4.456 4.170 0.005 0.000 0.293 137 I C -0.662 175.621 176.117 0.277 0.000 0.992 137 I CA -1.071 60.370 61.300 0.235 0.000 1.268 137 I CB 1.009 39.188 38.000 0.298 0.000 1.387 137 I HN 0.362 nan 8.210 nan 0.000 0.478 138 L N 6.520 127.919 121.223 0.293 0.000 2.439 138 L HA 0.822 5.165 4.340 0.005 0.000 0.270 138 L C -0.652 176.456 176.870 0.397 0.000 0.972 138 L CA -0.230 54.792 54.840 0.303 0.000 0.836 138 L CB 1.508 43.710 42.059 0.239 0.000 1.255 138 L HN 0.700 nan 8.230 nan 0.000 0.404 139 A N 4.323 127.388 122.820 0.407 0.000 2.306 139 A HA 0.901 5.224 4.320 0.005 0.000 0.330 139 A C -1.112 176.745 177.584 0.456 0.000 1.146 139 A CA -0.352 51.928 52.037 0.405 0.000 0.827 139 A CB 0.835 20.055 19.000 0.366 0.000 1.178 139 A HN 0.997 nan 8.150 nan 0.000 0.490 140 F N -0.024 120.038 119.950 0.187 0.000 2.654 140 F HA 0.786 5.316 4.527 0.005 0.000 0.308 140 F C -1.504 174.289 175.800 -0.013 0.000 1.108 140 F CA -0.862 57.196 58.000 0.098 0.000 0.957 140 F CB 1.618 40.685 39.000 0.112 0.000 1.309 140 F HN 0.528 nan 8.300 nan 0.000 0.446 141 D N 2.603 122.989 120.400 -0.024 0.000 2.596 141 D HA 0.595 5.238 4.640 0.005 0.000 0.234 141 D C -1.466 174.792 176.300 -0.071 0.000 1.181 141 D CA -0.317 53.573 54.000 -0.182 0.000 0.856 141 D CB 2.914 43.627 40.800 -0.144 0.000 1.498 141 D HN 0.876 nan 8.370 nan 0.000 0.446 142 I N -1.143 119.376 120.570 -0.085 0.000 2.689 142 I HA 0.723 4.896 4.170 0.005 0.000 0.299 142 I C -1.030 175.061 176.117 -0.044 0.000 1.059 142 I CA -0.782 60.479 61.300 -0.065 0.000 1.055 142 I CB 2.502 40.459 38.000 -0.072 0.000 1.243 142 I HN 0.044 nan 8.210 nan 0.000 0.425 143 E N 3.207 123.355 120.200 -0.087 0.000 2.222 143 E HA 0.677 5.031 4.350 0.005 0.000 0.267 143 E C -0.809 175.706 176.600 -0.142 0.000 0.884 143 E CA -0.288 56.056 56.400 -0.093 0.000 0.764 143 E CB 1.927 31.547 29.700 -0.132 0.000 1.169 143 E HN 0.893 nan 8.360 nan 0.000 0.413 144 T N 0.651 115.130 114.554 -0.125 0.000 2.804 144 T HA 0.395 4.749 4.350 0.005 0.000 0.290 144 T C 0.387 174.978 174.700 -0.181 0.000 1.099 144 T CA -0.744 61.247 62.100 -0.181 0.000 1.011 144 T CB 0.404 69.097 68.868 -0.292 0.000 1.291 144 T HN 0.402 nan 8.240 nan 0.000 0.523 145 L N 0.032 121.146 121.223 -0.181 0.000 2.585 145 L HA 0.351 4.694 4.340 0.005 0.000 0.226 145 L C 0.419 177.013 176.870 -0.458 0.000 1.113 145 L CA -0.431 54.265 54.840 -0.240 0.000 0.876 145 L CB -0.138 41.828 42.059 -0.156 0.000 1.072 145 L HN 0.692 nan 8.230 nan 0.000 0.468 146 Y N 0.497 120.579 120.300 -0.364 0.000 2.788 146 Y HA -0.172 4.381 4.550 0.005 0.000 0.341 146 Y C 0.998 176.686 175.900 -0.354 0.000 1.258 146 Y CA 0.632 58.560 58.100 -0.286 0.000 1.503 146 Y CB 0.324 38.662 38.460 -0.202 0.000 1.325 146 Y HN 0.082 nan 8.280 nan 0.000 0.614 147 H N 2.928 121.538 119.070 -0.768 0.000 4.643 147 H HA 0.215 4.774 4.556 0.005 0.000 0.109 147 H C 0.569 175.412 175.328 -0.808 0.000 1.249 147 H CA 0.703 56.388 56.048 -0.605 0.000 0.820 147 H CB 0.016 29.629 29.762 -0.248 0.000 1.474 147 H HN 0.619 nan 8.280 nan 0.000 0.233 148 E N -0.313 119.706 120.200 -0.303 0.000 3.902 148 E HA 0.164 4.518 4.350 0.005 0.000 0.247 148 E C 1.690 178.292 176.600 0.003 0.000 1.284 148 E CA 0.716 57.017 56.400 -0.165 0.000 1.773 148 E CB -0.429 29.222 29.700 -0.082 0.000 1.684 148 E HN 0.386 nan 8.360 nan 0.000 0.762 149 G N 1.603 110.411 108.800 0.013 0.000 2.990 149 G HA2 0.005 3.968 3.960 0.005 0.000 0.206 149 G HA3 0.005 3.968 3.960 0.005 0.000 0.206 149 G C 0.187 175.151 174.900 0.107 0.000 1.169 149 G CA 0.731 45.862 45.100 0.052 0.000 0.819 149 G HN 0.364 nan 8.290 nan 0.000 0.517 150 E N -0.596 119.698 120.200 0.155 0.000 2.232 150 E HA 0.452 4.805 4.350 0.005 0.000 0.264 150 E C -0.521 176.299 176.600 0.368 0.000 0.973 150 E CA -1.007 55.527 56.400 0.223 0.000 0.849 150 E CB 1.187 31.010 29.700 0.205 0.000 1.198 150 E HN 0.032 nan 8.360 nan 0.000 0.407 151 E N 1.341 121.709 120.200 0.280 0.000 2.480 151 E HA -0.047 4.306 4.350 0.005 0.000 0.258 151 E C -1.073 175.720 176.600 0.322 0.000 0.984 151 E CA -0.294 56.261 56.400 0.258 0.000 0.930 151 E CB 0.315 30.103 29.700 0.146 0.000 0.936 151 E HN 0.429 nan 8.360 nan 0.000 0.466 152 F N 4.679 124.689 119.950 0.101 0.000 2.494 152 F HA 0.288 4.818 4.527 0.005 0.000 0.369 152 F C 1.164 176.814 175.800 -0.249 0.000 1.098 152 F CA 1.240 59.162 58.000 -0.131 0.000 1.154 152 F CB 0.245 39.167 39.000 -0.130 0.000 1.103 152 F HN 0.648 nan 8.300 nan 0.000 0.549 153 G N 4.515 112.775 108.800 -0.900 0.000 2.195 153 G HA2 -0.322 3.641 3.960 0.005 0.000 0.224 153 G HA3 -0.322 3.641 3.960 0.005 0.000 0.224 153 G C 1.232 175.866 174.900 -0.444 0.000 0.990 153 G CA 0.304 44.713 45.100 -1.151 0.000 0.639 153 G HN 0.695 nan 8.290 nan 0.000 0.514 154 K N 0.790 121.112 120.400 -0.130 0.000 1.991 154 K HA 0.195 4.518 4.320 0.005 0.000 0.207 154 K C 1.748 178.377 176.600 0.049 0.000 1.045 154 K CA 1.051 57.335 56.287 -0.006 0.000 0.937 154 K CB -0.553 31.994 32.500 0.077 0.000 0.720 154 K HN 0.492 nan 8.250 nan 0.000 0.438 155 G N 2.480 111.372 108.800 0.154 0.000 2.432 155 G HA2 0.166 4.130 3.960 0.005 0.000 0.239 155 G HA3 0.166 4.130 3.960 0.005 0.000 0.239 155 G C -2.552 172.451 174.900 0.171 0.000 1.291 155 G CA -0.993 44.199 45.100 0.153 0.000 0.863 155 G HN 0.175 nan 8.290 nan 0.000 0.560 156 P HA 0.128 nan 4.420 nan 0.000 0.271 156 P C -0.007 177.397 177.300 0.175 0.000 1.233 156 P CA -0.260 62.957 63.100 0.195 0.000 0.789 156 P CB 0.837 32.755 31.700 0.364 0.000 0.951 157 I N 2.222 122.919 120.570 0.213 0.000 2.281 157 I HA 0.100 4.273 4.170 0.005 0.000 0.293 157 I C 0.845 176.987 176.117 0.042 0.000 1.085 157 I CA -0.659 60.704 61.300 0.104 0.000 1.257 157 I CB 0.034 38.100 38.000 0.110 0.000 1.430 157 I HN 0.249 nan 8.210 nan 0.000 0.489 161 S N 5.411 121.117 115.700 0.010 0.000 2.651 161 S HA 0.910 5.383 4.470 0.005 0.000 0.291 161 S C -0.849 173.874 174.600 0.206 0.000 1.141 161 S CA -0.423 57.814 58.200 0.061 0.000 1.027 161 S CB 2.151 65.320 63.200 -0.051 0.000 1.043 161 S HN 0.601 nan 8.310 nan 0.000 0.530 162 Y N -1.958 118.367 120.300 0.042 0.000 2.624 162 Y HA 0.867 5.420 4.550 0.005 0.000 0.334 162 Y C -0.944 174.982 175.900 0.043 0.000 1.155 162 Y CA -1.188 56.979 58.100 0.113 0.000 1.046 162 Y CB 0.825 39.407 38.460 0.203 0.000 1.316 162 Y HN 1.092 nan 8.280 nan 0.000 0.457 163 A N 1.651 124.515 122.820 0.074 0.000 2.612 163 A HA 0.795 5.118 4.320 0.005 0.000 0.293 163 A C -1.800 175.657 177.584 -0.212 0.000 1.075 163 A CA -0.023 51.918 52.037 -0.160 0.000 0.680 163 A CB 1.770 20.654 19.000 -0.193 0.000 1.279 163 A HN 1.178 nan 8.150 nan 0.000 0.411 164 D N -0.987 119.108 120.400 -0.509 0.000 2.921 164 D HA 0.222 4.865 4.640 0.005 0.000 0.329 164 D C 0.775 176.527 176.300 -0.913 0.000 1.293 164 D CA 0.189 53.796 54.000 -0.655 0.000 0.964 164 D CB -0.444 40.281 40.800 -0.125 0.000 1.435 164 D HN 0.601 nan 8.370 nan 0.000 0.548 165 E N -0.052 119.958 120.200 -0.316 0.000 2.236 165 E HA -0.297 4.056 4.350 0.005 0.000 0.205 165 E C -0.344 176.212 176.600 -0.074 0.000 1.028 165 E CA 1.913 58.306 56.400 -0.010 0.000 0.827 165 E CB -0.876 28.878 29.700 0.089 0.000 0.735 165 E HN 0.513 nan 8.360 nan 0.000 0.470 166 N N -0.146 118.476 118.700 -0.130 0.000 2.785 166 N HA 0.254 4.997 4.740 0.005 0.000 0.224 166 N C -1.568 173.884 175.510 -0.097 0.000 1.448 166 N CA -0.402 52.597 53.050 -0.086 0.000 0.748 166 N CB 0.790 39.263 38.487 -0.024 0.000 1.385 166 N HN 0.317 nan 8.380 nan 0.000 0.538 167 E N 0.407 120.513 120.200 -0.157 0.000 2.790 167 E HA 0.487 4.840 4.350 0.005 0.000 0.298 167 E C -2.224 174.228 176.600 -0.247 0.000 1.166 167 E CA -0.692 55.616 56.400 -0.153 0.000 0.924 167 E CB 0.426 30.067 29.700 -0.098 0.000 1.144 167 E HN 0.556 nan 8.360 nan 0.000 0.455 168 A N 4.337 127.001 122.820 -0.260 0.000 2.599 168 A HA 0.578 4.901 4.320 0.005 0.000 0.281 168 A C -1.106 176.278 177.584 -0.335 0.000 1.137 168 A CA -0.790 51.048 52.037 -0.331 0.000 0.767 168 A CB 1.005 19.839 19.000 -0.277 0.000 1.266 168 A HN 0.275 nan 8.150 nan 0.000 0.420 169 K N 0.420 120.501 120.400 -0.531 0.000 2.258 169 K HA 0.822 5.145 4.320 0.005 0.000 0.236 169 K C -0.894 175.601 176.600 -0.176 0.000 1.008 169 K CA -0.670 55.416 56.287 -0.335 0.000 0.869 169 K CB 2.356 34.611 32.500 -0.408 0.000 1.171 169 K HN 0.407 nan 8.250 nan 0.000 0.447 170 V N 2.155 122.103 119.914 0.056 0.000 2.686 170 V HA 0.457 4.580 4.120 0.005 0.000 0.306 170 V C -0.527 175.655 176.094 0.147 0.000 1.065 170 V CA -0.824 61.542 62.300 0.111 0.000 0.894 170 V CB 1.852 33.766 31.823 0.153 0.000 1.004 170 V HN 0.558 nan 8.190 nan 0.000 0.424 171 I N 3.651 124.316 120.570 0.159 0.000 2.362 171 I HA 0.665 4.838 4.170 0.005 0.000 0.289 171 I C 0.027 176.234 176.117 0.150 0.000 0.994 171 I CA -0.021 61.380 61.300 0.169 0.000 1.158 171 I CB 1.969 40.085 38.000 0.193 0.000 1.315 171 I HN 0.670 nan 8.210 nan 0.000 0.451 172 T N 4.348 119.005 114.554 0.171 0.000 2.864 172 T HA 0.401 4.754 4.350 0.005 0.000 0.299 172 T C -1.330 173.549 174.700 0.298 0.000 1.166 172 T CA -0.523 61.696 62.100 0.198 0.000 1.007 172 T CB 1.141 70.100 68.868 0.152 0.000 1.219 172 T HN 0.617 nan 8.240 nan 0.000 0.506 173 W N 2.739 124.206 121.300 0.279 0.000 2.937 173 W HA 0.677 5.340 4.660 0.005 0.000 0.435 173 W C -0.293 176.290 176.519 0.107 0.000 0.912 173 W CA -0.857 56.599 57.345 0.184 0.000 2.209 173 W CB -0.109 29.456 29.460 0.175 0.000 1.144 173 W HN 0.295 nan 8.180 nan 0.000 0.762 174 K N 1.155 121.531 120.400 -0.041 0.000 2.502 174 K HA 0.241 4.564 4.320 0.005 0.000 0.257 174 K C -0.979 175.552 176.600 -0.114 0.000 0.938 174 K CA -1.104 55.051 56.287 -0.220 0.000 0.819 174 K CB 1.913 33.991 32.500 -0.704 0.000 1.333 174 K HN -0.132 nan 8.250 nan 0.000 0.434 175 N N 1.489 120.128 118.700 -0.102 0.000 2.513 175 N HA 0.287 5.031 4.740 0.005 0.000 0.268 175 N C -0.930 174.532 175.510 -0.080 0.000 1.180 175 N CA 0.348 53.358 53.050 -0.067 0.000 0.948 175 N CB 0.419 38.875 38.487 -0.052 0.000 1.083 175 N HN 0.309 nan 8.380 nan 0.000 0.455 176 I N 0.647 121.178 120.570 -0.064 0.000 2.627 176 I HA 0.120 4.293 4.170 0.005 0.000 0.288 176 I C -1.209 174.851 176.117 -0.095 0.000 1.202 176 I CA -0.736 60.518 61.300 -0.077 0.000 1.050 176 I CB 2.029 39.987 38.000 -0.069 0.000 1.264 176 I HN 0.367 nan 8.210 nan 0.000 0.429 177 D N 8.263 128.606 120.400 -0.096 0.000 2.456 177 D HA 0.597 5.240 4.640 0.005 0.000 0.219 177 D C -1.177 175.030 176.300 -0.154 0.000 1.126 177 D CA 0.206 54.146 54.000 -0.102 0.000 0.890 177 D CB 0.445 41.205 40.800 -0.068 0.000 1.025 177 D HN 0.376 nan 8.370 nan 0.000 0.511 178 L N 4.390 125.473 121.223 -0.233 0.000 2.526 178 L HA 0.289 4.632 4.340 0.005 0.000 0.263 178 L C -1.733 174.937 176.870 -0.334 0.000 0.943 178 L CA -1.853 52.760 54.840 -0.380 0.000 0.859 178 L CB 2.639 44.227 42.059 -0.786 0.000 1.313 178 L HN 0.050 nan 8.230 nan 0.000 0.406 179 P HA -0.200 nan 4.420 nan 0.000 0.219 179 P C 0.574 177.870 177.300 -0.007 0.000 1.144 179 P CA 1.441 64.506 63.100 -0.059 0.000 0.806 179 P CB -0.034 31.674 31.700 0.015 0.000 0.771 180 Y N -3.800 116.487 120.300 -0.022 0.000 2.458 180 Y HA 0.406 4.960 4.550 0.005 0.000 0.256 180 Y C 0.181 176.062 175.900 -0.031 0.000 1.159 180 Y CA -0.674 57.402 58.100 -0.041 0.000 1.261 180 Y CB -0.489 37.934 38.460 -0.062 0.000 1.119 180 Y HN -0.368 nan 8.280 nan 0.000 0.524 181 V N 2.819 122.627 119.914 -0.177 0.000 2.407 181 V HA 0.194 4.317 4.120 0.005 0.000 0.278 181 V C -0.375 175.716 176.094 -0.005 0.000 1.037 181 V CA -0.928 61.331 62.300 -0.068 0.000 0.900 181 V CB 1.343 33.062 31.823 -0.173 0.000 0.983 181 V HN 0.232 nan 8.190 nan 0.000 0.459 182 E N 3.846 124.085 120.200 0.064 0.000 2.014 182 E HA 0.343 4.696 4.350 0.005 0.000 0.275 182 E C -0.715 175.938 176.600 0.089 0.000 0.997 182 E CA -0.419 56.031 56.400 0.082 0.000 0.804 182 E CB 1.609 31.387 29.700 0.131 0.000 1.090 182 E HN 0.506 nan 8.360 nan 0.000 0.401 183 V N 3.336 123.288 119.914 0.065 0.000 2.715 183 V HA 0.189 4.312 4.120 0.005 0.000 0.299 183 V C 0.375 176.534 176.094 0.107 0.000 1.054 183 V CA -0.253 62.096 62.300 0.082 0.000 1.077 183 V CB 1.285 33.136 31.823 0.047 0.000 0.972 183 V HN 0.373 nan 8.190 nan 0.000 0.484 184 V N 2.554 122.562 119.914 0.155 0.000 3.181 184 V HA 0.365 4.488 4.120 0.005 0.000 0.308 184 V C 1.087 177.292 176.094 0.185 0.000 1.214 184 V CA 0.576 62.970 62.300 0.156 0.000 1.053 184 V CB 2.497 34.422 31.823 0.170 0.000 1.069 184 V HN 0.965 nan 8.190 nan 0.000 0.441 185 S N 1.725 117.501 115.700 0.127 0.000 2.348 185 S HA -0.021 4.452 4.470 0.005 0.000 0.221 185 S C 0.704 175.359 174.600 0.092 0.000 1.033 185 S CA 1.729 59.988 58.200 0.098 0.000 1.010 185 S CB -0.069 63.155 63.200 0.041 0.000 0.891 185 S HN 1.442 nan 8.310 nan 0.000 0.442 186 S N -1.244 114.468 115.700 0.020 0.000 2.705 186 S HA 0.445 4.918 4.470 0.005 0.000 0.280 186 S C 0.394 174.803 174.600 -0.319 0.000 1.174 186 S CA -0.187 57.853 58.200 -0.267 0.000 0.823 186 S CB 1.081 64.103 63.200 -0.296 0.000 1.162 186 S HN 0.347 nan 8.310 nan 0.000 0.487 187 E N 0.804 120.447 120.200 -0.928 0.000 2.085 187 E HA -0.227 4.126 4.350 0.005 0.000 0.194 187 E C 2.068 178.547 176.600 -0.202 0.000 0.994 187 E CA 1.316 57.336 56.400 -0.634 0.000 0.801 187 E CB -0.166 28.977 29.700 -0.929 0.000 0.743 187 E HN 0.616 nan 8.360 nan 0.000 0.453 188 R N 0.568 120.932 120.500 -0.226 0.000 2.083 188 R HA -0.119 4.224 4.340 0.005 0.000 0.237 188 R C 0.828 177.098 176.300 -0.049 0.000 1.137 188 R CA 1.199 57.230 56.100 -0.115 0.000 0.951 188 R CB -0.018 30.211 30.300 -0.118 0.000 0.851 188 R HN 0.129 nan 8.270 nan 0.000 0.434 192 K N 1.288 121.709 120.400 0.035 0.000 2.002 192 K HA -0.149 4.174 4.320 0.005 0.000 0.209 192 K C 2.013 178.614 176.600 0.001 0.000 1.048 192 K CA 1.852 58.140 56.287 0.001 0.000 0.930 192 K CB -0.085 32.412 32.500 -0.005 0.000 0.714 192 K HN 0.027 nan 8.250 nan 0.000 0.438 193 R N 1.087 121.611 120.500 0.040 0.000 2.096 193 R HA -0.192 4.151 4.340 0.005 0.000 0.240 193 R C 1.981 178.291 176.300 0.017 0.000 1.139 193 R CA 1.573 57.696 56.100 0.039 0.000 0.952 193 R CB -0.969 29.382 30.300 0.086 0.000 0.854 193 R HN 0.186 nan 8.270 nan 0.000 0.436 194 F N 0.315 120.195 119.950 -0.117 0.000 2.095 194 F HA -0.150 4.380 4.527 0.005 0.000 0.298 194 F C 1.686 177.342 175.800 -0.240 0.000 1.104 194 F CA 1.437 59.303 58.000 -0.222 0.000 1.232 194 F CB -0.764 38.113 39.000 -0.205 0.000 0.987 194 F HN 0.096 nan 8.300 nan 0.000 0.475 195 L N 0.404 121.407 121.223 -0.367 0.000 2.127 195 L HA -0.183 4.160 4.340 0.005 0.000 0.211 195 L C 2.562 179.235 176.870 -0.328 0.000 1.089 195 L CA 1.727 56.312 54.840 -0.426 0.000 0.757 195 L CB -1.068 40.859 42.059 -0.219 0.000 0.899 195 L HN 0.107 nan 8.230 nan 0.000 0.434 196 R N -0.386 119.983 120.500 -0.218 0.000 2.075 196 R HA -0.100 4.243 4.340 0.005 0.000 0.232 196 R C 2.089 178.277 176.300 -0.185 0.000 1.126 196 R CA 1.411 57.417 56.100 -0.156 0.000 0.963 196 R CB -0.552 29.697 30.300 -0.085 0.000 0.858 196 R HN 0.184 nan 8.270 nan 0.000 0.435 197 I N 1.274 121.696 120.570 -0.246 0.000 2.208 197 I HA -0.232 3.941 4.170 0.005 0.000 0.245 197 I C 2.176 178.117 176.117 -0.293 0.000 1.097 197 I CA 1.399 62.531 61.300 -0.281 0.000 1.363 197 I CB -0.482 37.206 38.000 -0.520 0.000 1.051 197 I HN 0.372 nan 8.210 nan 0.000 0.413 198 I N -1.167 119.154 120.570 -0.415 0.000 2.394 198 I HA -0.224 3.949 4.170 0.005 0.000 0.251 198 I C 2.634 178.622 176.117 -0.216 0.000 1.136 198 I CA 1.323 62.424 61.300 -0.332 0.000 1.425 198 I CB -0.519 37.205 38.000 -0.459 0.000 1.079 198 I HN 0.113 nan 8.210 nan 0.000 0.425 199 R N 1.384 121.759 120.500 -0.209 0.000 2.073 199 R HA -0.157 4.186 4.340 0.005 0.000 0.234 199 R C 2.204 178.447 176.300 -0.095 0.000 1.134 199 R CA 2.123 58.140 56.100 -0.139 0.000 0.952 199 R CB -0.171 30.054 30.300 -0.124 0.000 0.850 199 R HN 0.533 nan 8.270 nan 0.000 0.433 200 E N -0.132 120.014 120.200 -0.090 0.000 2.107 200 E HA -0.120 4.233 4.350 0.005 0.000 0.191 200 E C 1.938 178.518 176.600 -0.033 0.000 0.982 200 E CA 0.724 57.094 56.400 -0.049 0.000 0.809 200 E CB 0.145 29.825 29.700 -0.034 0.000 0.756 200 E HN 0.162 nan 8.360 nan 0.000 0.459 201 K N 0.769 121.141 120.400 -0.047 0.000 2.167 201 K HA -0.090 4.233 4.320 0.005 0.000 0.203 201 K C 0.278 176.870 176.600 -0.014 0.000 1.052 201 K CA 0.573 56.852 56.287 -0.012 0.000 0.956 201 K CB -0.260 32.238 32.500 -0.002 0.000 0.735 201 K HN 0.015 nan 8.250 nan 0.000 0.451 202 D N 0.810 121.181 120.400 -0.048 0.000 2.735 202 D HA -0.111 4.532 4.640 0.005 0.000 0.235 202 D C -2.465 173.818 176.300 -0.027 0.000 1.175 202 D CA 0.150 54.118 54.000 -0.053 0.000 0.683 202 D CB -0.252 40.527 40.800 -0.035 0.000 1.008 202 D HN 0.167 nan 8.370 nan 0.000 0.416 203 P HA 0.130 nan 4.420 nan 0.000 0.275 203 P C 0.335 177.647 177.300 0.020 0.000 1.228 203 P CA -0.210 62.911 63.100 0.035 0.000 0.786 203 P CB 0.924 32.673 31.700 0.083 0.000 0.927 204 D N 1.274 121.704 120.400 0.049 0.000 2.240 204 D HA 0.107 4.750 4.640 0.005 0.000 0.206 204 D C 0.648 176.996 176.300 0.080 0.000 0.963 204 D CA 1.200 55.229 54.000 0.048 0.000 0.863 204 D CB 0.460 41.302 40.800 0.070 0.000 0.973 204 D HN 0.381 nan 8.370 nan 0.000 0.501 205 I N 1.449 122.091 120.570 0.119 0.000 2.478 205 I HA 0.280 4.453 4.170 0.005 0.000 0.287 205 I C -0.577 175.692 176.117 0.254 0.000 1.042 205 I CA -0.533 60.874 61.300 0.179 0.000 1.067 205 I CB 2.749 40.828 38.000 0.131 0.000 1.233 205 I HN -0.317 nan 8.210 nan 0.000 0.431 206 I N 6.746 127.526 120.570 0.350 0.000 2.330 206 I HA 0.327 4.500 4.170 0.005 0.000 0.289 206 I C -0.360 176.098 176.117 0.569 0.000 1.001 206 I CA -0.737 60.837 61.300 0.458 0.000 1.193 206 I CB 1.613 39.928 38.000 0.525 0.000 1.345 206 I HN 0.195 nan 8.210 nan 0.000 0.461 207 V N 5.708 125.920 119.914 0.497 0.000 2.481 207 V HA 0.531 4.654 4.120 0.005 0.000 0.286 207 V C 0.378 176.672 176.094 0.333 0.000 1.042 207 V CA -0.208 62.368 62.300 0.460 0.000 0.928 207 V CB 1.700 33.774 31.823 0.418 0.000 0.986 207 V HN 0.892 nan 8.190 nan 0.000 0.462 208 T N 1.473 116.177 114.554 0.250 0.000 2.865 208 T HA 0.594 4.947 4.350 0.005 0.000 0.294 208 T C -1.319 173.425 174.700 0.073 0.000 1.119 208 T CA -0.667 61.463 62.100 0.050 0.000 1.007 208 T CB 1.847 70.742 68.868 0.046 0.000 1.225 208 T HN 0.461 nan 8.240 nan 0.000 0.515 209 Y N 1.898 122.142 120.300 -0.093 0.000 2.646 209 Y HA 0.488 5.041 4.550 0.005 0.000 0.334 209 Y C 0.483 176.325 175.900 -0.096 0.000 1.004 209 Y CA -0.683 57.368 58.100 -0.082 0.000 1.301 209 Y CB 0.101 38.533 38.460 -0.047 0.000 1.093 209 Y HN 1.057 nan 8.280 nan 0.000 0.530 210 N N 2.087 120.480 118.700 -0.512 0.000 2.926 210 N HA -0.157 4.586 4.740 0.005 0.000 0.249 210 N C 1.031 176.463 175.510 -0.131 0.000 1.100 210 N CA 1.012 53.773 53.050 -0.481 0.000 0.777 210 N CB -1.146 36.960 38.487 -0.635 0.000 1.112 210 N HN 0.921 nan 8.380 nan 0.000 0.552 211 G N -0.579 108.221 108.800 -0.001 0.000 2.471 211 G HA2 -0.223 3.740 3.960 0.005 0.000 0.219 211 G HA3 -0.223 3.740 3.960 0.005 0.000 0.219 211 G C 1.137 176.262 174.900 0.376 0.000 1.125 211 G CA 1.011 46.201 45.100 0.150 0.000 0.775 211 G HN 0.469 nan 8.290 nan 0.000 0.548 212 D N 0.780 121.397 120.400 0.363 0.000 2.123 212 D HA -0.117 4.526 4.640 0.005 0.000 0.196 212 D C 2.930 179.365 176.300 0.226 0.000 0.992 212 D CA 1.746 55.958 54.000 0.354 0.000 0.833 212 D CB -0.057 40.918 40.800 0.292 0.000 0.954 212 D HN 0.479 nan 8.370 nan 0.000 0.455 213 S N -1.726 114.055 115.700 0.134 0.000 2.497 213 S HA 0.081 4.554 4.470 0.005 0.000 0.218 213 S C 1.508 176.240 174.600 0.220 0.000 1.023 213 S CA -0.329 57.934 58.200 0.106 0.000 0.913 213 S CB 0.125 63.331 63.200 0.009 0.000 0.800 213 S HN 0.164 nan 8.310 nan 0.000 0.505 214 F N 2.413 122.409 119.950 0.077 0.000 2.478 214 F HA 0.279 4.809 4.527 0.005 0.000 0.260 214 F C 1.525 177.442 175.800 0.196 0.000 0.974 214 F CA 0.584 58.682 58.000 0.164 0.000 1.075 214 F CB -0.517 38.507 39.000 0.039 0.000 1.165 214 F HN -0.055 nan 8.300 nan 0.000 0.692 215 D N 0.880 121.238 120.400 -0.071 0.000 2.242 215 D HA -0.279 4.364 4.640 0.005 0.000 0.193 215 D C 2.328 178.562 176.300 -0.110 0.000 1.005 215 D CA 2.417 56.282 54.000 -0.226 0.000 0.856 215 D CB -1.118 39.460 40.800 -0.369 0.000 1.001 215 D HN 0.298 nan 8.370 nan 0.000 0.452 216 F N 0.736 120.747 119.950 0.101 0.000 2.046 216 F HA -0.140 4.389 4.527 0.005 0.000 0.297 216 F C -0.393 175.453 175.800 0.076 0.000 1.123 216 F CA 1.260 59.332 58.000 0.119 0.000 1.199 216 F CB -1.491 37.555 39.000 0.078 0.000 0.972 216 F HN 0.118 nan 8.300 nan 0.000 0.474 217 P HA -0.246 nan 4.420 nan 0.000 0.214 217 P C 1.360 178.759 177.300 0.165 0.000 1.163 217 P CA 1.679 64.941 63.100 0.270 0.000 0.889 217 P CB -0.272 31.626 31.700 0.330 0.000 0.790 218 Y N -0.431 119.811 120.300 -0.096 0.000 2.165 218 Y HA -0.182 4.371 4.550 0.005 0.000 0.286 218 Y C 2.292 177.989 175.900 -0.339 0.000 1.155 218 Y CA 1.327 59.077 58.100 -0.584 0.000 1.164 218 Y CB -0.904 36.960 38.460 -0.994 0.000 0.978 218 Y HN -0.181 nan 8.280 nan 0.000 0.513 219 L N -1.054 120.117 121.223 -0.087 0.000 2.046 219 L HA -0.258 4.085 4.340 0.005 0.000 0.208 219 L C 2.543 179.382 176.870 -0.051 0.000 1.077 219 L CA 1.407 56.223 54.840 -0.040 0.000 0.747 219 L CB -0.713 41.375 42.059 0.049 0.000 0.896 219 L HN 0.352 nan 8.230 nan 0.000 0.432 220 A N -0.327 122.488 122.820 -0.008 0.000 1.877 220 A HA -0.224 4.099 4.320 0.005 0.000 0.216 220 A C 2.245 179.773 177.584 -0.093 0.000 1.186 220 A CA 1.535 53.565 52.037 -0.011 0.000 0.620 220 A CB -0.394 18.629 19.000 0.038 0.000 0.822 220 A HN 0.245 nan 8.150 nan 0.000 0.443 221 K N -0.269 120.020 120.400 -0.185 0.000 2.020 221 K HA -0.140 4.183 4.320 0.005 0.000 0.212 221 K C 2.187 178.633 176.600 -0.256 0.000 1.050 221 K CA 1.429 57.560 56.287 -0.260 0.000 0.929 221 K CB -0.460 31.746 32.500 -0.491 0.000 0.714 221 K HN 0.403 nan 8.250 nan 0.000 0.443 222 R N 0.268 120.584 120.500 -0.308 0.000 2.070 222 R HA -0.053 4.290 4.340 0.005 0.000 0.233 222 R C 2.356 178.579 176.300 -0.129 0.000 1.137 222 R CA 1.260 57.231 56.100 -0.215 0.000 0.945 222 R CB -0.827 29.362 30.300 -0.185 0.000 0.845 222 R HN 0.245 nan 8.270 nan 0.000 0.430 223 A N 1.762 124.524 122.820 -0.096 0.000 1.884 223 A HA -0.290 4.033 4.320 0.005 0.000 0.219 223 A C 2.179 179.723 177.584 -0.067 0.000 1.197 223 A CA 2.081 54.081 52.037 -0.062 0.000 0.637 223 A CB -0.636 18.343 19.000 -0.036 0.000 0.827 223 A HN 0.572 nan 8.150 nan 0.000 0.450 224 E N -0.089 120.068 120.200 -0.072 0.000 2.023 224 E HA -0.303 4.050 4.350 0.005 0.000 0.196 224 E C 2.103 178.663 176.600 -0.068 0.000 1.003 224 E CA 1.718 58.080 56.400 -0.063 0.000 0.809 224 E CB -0.308 29.355 29.700 -0.061 0.000 0.755 224 E HN 0.606 nan 8.360 nan 0.000 0.449 225 K N -0.282 120.066 120.400 -0.087 0.000 2.160 225 K HA -0.157 4.166 4.320 0.005 0.000 0.206 225 K C 1.600 178.156 176.600 -0.074 0.000 1.047 225 K CA 1.267 57.506 56.287 -0.081 0.000 0.930 225 K CB 0.014 32.455 32.500 -0.100 0.000 0.720 225 K HN 0.187 nan 8.250 nan 0.000 0.450 226 L N 0.388 121.563 121.223 -0.081 0.000 2.628 226 L HA 0.248 4.592 4.340 0.005 0.000 0.229 226 L C 0.697 177.529 176.870 -0.064 0.000 1.137 226 L CA 1.019 55.811 54.840 -0.079 0.000 0.909 226 L CB 0.002 42.003 42.059 -0.096 0.000 1.137 226 L HN 0.415 nan 8.230 nan 0.000 0.470 227 G N 0.968 109.734 108.800 -0.056 0.000 2.333 227 G HA2 -0.274 3.690 3.960 0.005 0.000 0.296 227 G HA3 -0.274 3.690 3.960 0.005 0.000 0.296 227 G C 0.117 174.991 174.900 -0.043 0.000 1.059 227 G CA 0.395 45.468 45.100 -0.045 0.000 1.050 227 G HN 0.326 nan 8.290 nan 0.000 0.508 228 I N -1.081 119.462 120.570 -0.044 0.000 2.646 228 I HA 0.485 4.658 4.170 0.005 0.000 0.299 228 I C 0.174 176.269 176.117 -0.036 0.000 1.036 228 I CA -1.424 59.852 61.300 -0.040 0.000 1.074 228 I CB 2.114 40.090 38.000 -0.039 0.000 1.258 228 I HN 0.061 nan 8.210 nan 0.000 0.430 229 K N 5.308 125.686 120.400 -0.037 0.000 2.258 229 K HA 0.393 4.716 4.320 0.005 0.000 0.284 229 K C -0.807 175.768 176.600 -0.041 0.000 1.051 229 K CA -0.047 56.218 56.287 -0.037 0.000 0.923 229 K CB 0.701 33.178 32.500 -0.037 0.000 1.046 229 K HN 0.593 nan 8.250 nan 0.000 0.474 230 L N 5.605 126.806 121.223 -0.036 0.000 2.423 230 L HA 0.130 4.473 4.340 0.005 0.000 0.249 230 L C 0.390 177.224 176.870 -0.061 0.000 1.276 230 L CA -0.379 54.438 54.840 -0.037 0.000 1.199 230 L CB -0.286 41.774 42.059 0.001 0.000 1.407 230 L HN 0.842 nan 8.230 nan 0.000 0.410 231 T N -2.765 111.740 114.554 -0.081 0.000 4.210 231 T HA 0.133 4.486 4.350 0.005 0.000 0.229 231 T C 1.306 175.930 174.700 -0.126 0.000 0.813 231 T CA -0.081 61.965 62.100 -0.091 0.000 0.888 231 T CB -0.564 68.254 68.868 -0.084 0.000 1.327 231 T HN 0.388 nan 8.240 nan 0.000 0.739 232 I N 0.538 121.033 120.570 -0.126 0.000 2.500 232 I HA 0.170 4.343 4.170 0.005 0.000 0.252 232 I C 2.062 178.095 176.117 -0.141 0.000 1.142 232 I CA -0.008 61.200 61.300 -0.153 0.000 1.451 232 I CB -0.576 37.366 38.000 -0.096 0.000 1.093 232 I HN 0.555 nan 8.210 nan 0.000 0.430 233 G N 0.534 109.257 108.800 -0.127 0.000 2.491 233 G HA2 0.004 3.967 3.960 0.005 0.000 0.238 233 G HA3 0.004 3.967 3.960 0.005 0.000 0.238 233 G C 0.670 175.489 174.900 -0.135 0.000 1.277 233 G CA -0.304 44.712 45.100 -0.140 0.000 0.851 233 G HN 0.247 nan 8.290 nan 0.000 0.573 234 R N 0.260 120.650 120.500 -0.183 0.000 2.341 234 R HA -0.061 4.283 4.340 0.005 0.000 0.213 234 R C 0.738 177.010 176.300 -0.046 0.000 1.082 234 R CA 1.248 57.228 56.100 -0.201 0.000 1.017 234 R CB 0.240 30.233 30.300 -0.511 0.000 0.860 234 R HN 0.708 nan 8.270 nan 0.000 0.473 235 D N -1.679 118.720 120.400 -0.002 0.000 2.593 235 D HA 0.094 4.737 4.640 0.005 0.000 0.241 235 D C 0.889 177.194 176.300 0.009 0.000 1.257 235 D CA 0.217 54.251 54.000 0.057 0.000 0.828 235 D CB 0.361 41.231 40.800 0.116 0.000 1.049 235 D HN 0.116 nan 8.370 nan 0.000 0.490 236 G N 0.877 109.661 108.800 -0.027 0.000 2.196 236 G HA2 -0.345 3.618 3.960 0.005 0.000 0.268 236 G HA3 -0.345 3.618 3.960 0.005 0.000 0.268 236 G C 0.532 175.405 174.900 -0.046 0.000 0.975 236 G CA 0.826 45.903 45.100 -0.040 0.000 0.648 236 G HN 0.864 nan 8.290 nan 0.000 0.538 237 S N -0.504 115.167 115.700 -0.048 0.000 2.614 237 S HA 0.604 5.077 4.470 0.005 0.000 0.265 237 S C 0.176 174.731 174.600 -0.075 0.000 1.303 237 S CA -0.159 58.007 58.200 -0.057 0.000 1.000 237 S CB 1.768 64.933 63.200 -0.059 0.000 0.935 237 S HN 0.462 nan 8.310 nan 0.000 0.551 238 E N 1.088 121.245 120.200 -0.071 0.000 2.318 238 E HA 0.351 4.704 4.350 0.005 0.000 0.265 238 E C -2.473 174.066 176.600 -0.101 0.000 1.069 238 E CA -2.270 54.089 56.400 -0.068 0.000 0.893 238 E CB 0.291 29.963 29.700 -0.046 0.000 1.076 238 E HN 0.465 nan 8.360 nan 0.000 0.414 239 P HA 0.004 nan 4.420 nan 0.000 0.267 239 P C -0.759 176.447 177.300 -0.157 0.000 1.205 239 P CA 0.412 63.380 63.100 -0.219 0.000 0.765 239 P CB 0.582 32.092 31.700 -0.317 0.000 0.828 243 R N 2.361 122.946 120.500 0.141 0.000 2.489 243 R HA 0.540 4.883 4.340 0.005 0.000 0.287 243 R C -0.455 175.939 176.300 0.156 0.000 1.053 243 R CA 0.085 56.256 56.100 0.118 0.000 1.036 243 R CB 0.481 30.828 30.300 0.078 0.000 0.966 243 R HN 0.634 nan 8.270 nan 0.000 0.432 244 I N 2.479 123.111 120.570 0.103 0.000 2.644 244 I HA 0.396 4.570 4.170 0.005 0.000 0.291 244 I C 0.644 176.765 176.117 0.006 0.000 1.180 244 I CA 0.614 61.962 61.300 0.080 0.000 1.040 244 I CB 1.277 39.285 38.000 0.014 0.000 1.255 244 I HN 0.734 nan 8.210 nan 0.000 0.422 245 G N 7.824 116.639 108.800 0.025 0.000 2.591 245 G HA2 -0.275 3.688 3.960 0.005 0.000 0.298 245 G HA3 -0.275 3.688 3.960 0.005 0.000 0.298 245 G C -0.431 174.477 174.900 0.012 0.000 1.195 245 G CA 0.758 45.862 45.100 0.007 0.000 0.989 245 G HN 0.658 nan 8.290 nan 0.000 0.551 249 A N 3.401 126.301 122.820 0.132 0.000 2.239 249 A HA 0.949 5.272 4.320 0.005 0.000 0.303 249 A C -0.366 177.422 177.584 0.341 0.000 1.114 249 A CA -0.569 51.587 52.037 0.198 0.000 0.871 249 A CB 1.019 20.034 19.000 0.025 0.000 1.201 249 A HN 0.929 nan 8.150 nan 0.000 0.506 250 V N 0.952 121.139 119.914 0.454 0.000 2.638 250 V HA 0.442 4.565 4.120 0.005 0.000 0.306 250 V C -0.437 175.897 176.094 0.399 0.000 1.052 250 V CA -0.555 61.910 62.300 0.275 0.000 0.885 250 V CB 1.444 33.266 31.823 -0.002 0.000 0.999 250 V HN 1.055 nan 8.190 nan 0.000 0.424 251 E N 3.567 123.774 120.200 0.011 0.000 2.299 251 E HA 0.828 5.181 4.350 0.005 0.000 0.265 251 E C -1.672 174.746 176.600 -0.304 0.000 0.911 251 E CA -0.989 55.279 56.400 -0.220 0.000 0.789 251 E CB 2.727 31.967 29.700 -0.766 0.000 1.246 251 E HN 0.268 nan 8.360 nan 0.000 0.427 252 V N 3.219 122.966 119.914 -0.278 0.000 2.340 252 V HA 0.097 4.220 4.120 0.005 0.000 0.277 252 V C 0.894 176.805 176.094 -0.305 0.000 1.017 252 V CA -0.920 61.228 62.300 -0.253 0.000 0.820 252 V CB 0.958 32.684 31.823 -0.162 0.000 1.028 252 V HN 0.673 nan 8.190 nan 0.000 0.436 253 K N 3.601 123.800 120.400 -0.335 0.000 2.108 253 K HA -0.261 4.062 4.320 0.005 0.000 0.219 253 K C 1.903 178.096 176.600 -0.679 0.000 1.054 253 K CA 2.264 58.277 56.287 -0.457 0.000 0.945 253 K CB -0.574 31.774 32.500 -0.254 0.000 0.728 253 K HN 0.830 nan 8.250 nan 0.000 0.462 254 G N 0.477 109.033 108.800 -0.407 0.000 2.838 254 G HA2 -0.006 3.957 3.960 0.005 0.000 0.210 254 G HA3 -0.006 3.957 3.960 0.005 0.000 0.210 254 G C 0.481 175.170 174.900 -0.351 0.000 1.153 254 G CA -0.188 44.676 45.100 -0.393 0.000 0.778 254 G HN 0.220 nan 8.290 nan 0.000 0.539 255 R N -0.881 119.464 120.500 -0.258 0.000 2.919 255 R HA 0.636 4.979 4.340 0.005 0.000 0.260 255 R C -1.062 175.220 176.300 -0.030 0.000 1.067 255 R CA -0.933 55.099 56.100 -0.113 0.000 1.003 255 R CB 1.714 31.979 30.300 -0.058 0.000 1.192 255 R HN -0.041 nan 8.270 nan 0.000 0.488 256 I N 1.650 122.276 120.570 0.093 0.000 2.307 256 I HA 0.139 4.312 4.170 0.005 0.000 0.289 256 I C 0.078 176.415 176.117 0.368 0.000 1.021 256 I CA -0.327 61.101 61.300 0.213 0.000 1.224 256 I CB 0.764 38.886 38.000 0.204 0.000 1.376 256 I HN 0.459 nan 8.210 nan 0.000 0.470 257 H N 7.559 126.844 119.070 0.359 0.000 2.934 257 H HA 0.141 4.700 4.556 0.005 0.000 0.273 257 H C -1.426 174.157 175.328 0.426 0.000 1.121 257 H CA -0.540 55.749 56.048 0.402 0.000 1.451 257 H CB 0.586 30.554 29.762 0.342 0.000 1.469 257 H HN 0.482 nan 8.280 nan 0.000 0.476 258 F N 6.295 126.320 119.950 0.125 0.000 2.334 258 F HA 0.139 4.670 4.527 0.007 0.000 0.367 258 F C -0.523 175.196 175.800 -0.137 0.000 1.115 258 F CA -0.959 57.013 58.000 -0.046 0.000 1.116 258 F CB 0.686 39.730 39.000 0.072 0.000 1.230 258 F HN 0.540 nan 8.300 nan 0.000 0.484 259 D N 6.642 126.581 120.400 -0.768 0.000 2.428 259 D HA 0.142 4.785 4.640 0.005 0.000 0.221 259 D C 1.184 177.038 176.300 -0.743 0.000 1.123 259 D CA -0.068 53.575 54.000 -0.596 0.000 0.869 259 D CB 0.729 41.235 40.800 -0.489 0.000 1.032 259 D HN 0.693 nan 8.370 nan 0.000 0.506 260 L N 3.558 124.454 121.223 -0.546 0.000 2.089 260 L HA -0.251 4.092 4.340 0.005 0.000 0.213 260 L C 1.908 178.542 176.870 -0.393 0.000 1.079 260 L CA 1.184 55.780 54.840 -0.406 0.000 0.758 260 L CB -0.552 41.530 42.059 0.038 0.000 0.891 260 L HN 0.558 nan 8.230 nan 0.000 0.433 261 Y N 0.509 120.396 120.300 -0.687 0.000 2.030 261 Y HA -0.419 4.134 4.550 0.005 0.000 0.272 261 Y C 2.964 178.522 175.900 -0.571 0.000 1.185 261 Y CA 2.191 59.831 58.100 -0.765 0.000 1.120 261 Y CB -0.217 37.654 38.460 -0.983 0.000 0.955 261 Y HN 0.263 nan 8.280 nan 0.000 0.495 262 H N -1.385 117.493 119.070 -0.319 0.000 2.319 262 H HA -0.173 4.386 4.556 0.005 0.000 0.299 262 H C 2.498 177.623 175.328 -0.338 0.000 1.092 262 H CA 1.806 57.649 56.048 -0.342 0.000 1.302 262 H CB -1.042 28.556 29.762 -0.274 0.000 1.373 262 H HN 0.348 nan 8.280 nan 0.000 0.497 263 V N 1.344 121.120 119.914 -0.228 0.000 2.237 263 V HA -0.209 3.914 4.120 0.005 0.000 0.245 263 V C 2.771 178.745 176.094 -0.199 0.000 1.046 263 V CA 1.567 63.775 62.300 -0.154 0.000 1.007 263 V CB -0.631 31.134 31.823 -0.096 0.000 0.638 263 V HN 0.203 nan 8.190 nan 0.000 0.445 264 I N -0.220 120.121 120.570 -0.381 0.000 2.039 264 I HA -0.331 3.842 4.170 0.005 0.000 0.233 264 I C 2.696 178.692 176.117 -0.201 0.000 1.040 264 I CA 2.320 63.406 61.300 -0.357 0.000 1.308 264 I CB -0.813 36.994 38.000 -0.321 0.000 1.035 264 I HN 0.304 nan 8.210 nan 0.000 0.392 265 T N 0.586 114.882 114.554 -0.428 0.000 2.755 265 T HA -0.271 4.082 4.350 0.005 0.000 0.266 265 T C 1.578 176.085 174.700 -0.321 0.000 1.041 265 T CA 2.081 63.776 62.100 -0.675 0.000 1.147 265 T CB -0.350 67.770 68.868 -1.247 0.000 0.847 265 T HN 0.443 nan 8.240 nan 0.000 0.478 266 R N 0.389 120.764 120.500 -0.207 0.000 2.466 266 R HA 0.193 4.536 4.340 0.005 0.000 0.279 266 R C 0.851 177.154 176.300 0.005 0.000 0.976 266 R CA 0.707 56.755 56.100 -0.086 0.000 1.081 266 R CB 0.056 30.305 30.300 -0.084 0.000 1.215 266 R HN 0.393 nan 8.270 nan 0.000 0.546 267 T N -2.403 112.179 114.554 0.046 0.000 3.399 267 T HA 0.332 4.685 4.350 0.005 0.000 0.305 267 T C -0.275 174.508 174.700 0.138 0.000 0.983 267 T CA -0.467 61.698 62.100 0.109 0.000 0.967 267 T CB 0.196 69.167 68.868 0.170 0.000 1.186 267 T HN 0.187 nan 8.240 nan 0.000 0.504 268 I N 0.641 121.294 120.570 0.138 0.000 2.750 268 I HA 0.394 4.567 4.170 0.005 0.000 0.284 268 I C -2.002 174.231 176.117 0.192 0.000 1.498 268 I CA -1.012 60.378 61.300 0.150 0.000 1.078 268 I CB 1.673 39.773 38.000 0.167 0.000 1.423 268 I HN 0.209 nan 8.210 nan 0.000 0.423 269 N N 7.564 126.339 118.700 0.126 0.000 2.518 269 N HA 0.726 5.469 4.740 0.005 0.000 0.283 269 N C -1.560 173.941 175.510 -0.015 0.000 1.119 269 N CA -0.136 52.985 53.050 0.118 0.000 0.983 269 N CB 1.042 39.580 38.487 0.085 0.000 1.139 269 N HN 0.703 nan 8.380 nan 0.000 0.465 270 L N 2.647 123.769 121.223 -0.169 0.000 2.582 270 L HA 0.295 4.638 4.340 0.005 0.000 0.257 270 L C -1.782 174.885 176.870 -0.338 0.000 0.974 270 L CA -1.396 53.243 54.840 -0.334 0.000 0.851 270 L CB 2.305 44.027 42.059 -0.561 0.000 1.424 270 L HN 0.384 nan 8.230 nan 0.000 0.412 271 P HA -0.109 nan 4.420 nan 0.000 0.216 271 P C 0.071 177.310 177.300 -0.100 0.000 1.153 271 P CA 1.336 64.382 63.100 -0.090 0.000 0.858 271 P CB 0.139 31.813 31.700 -0.043 0.000 0.789 272 T N -5.590 108.840 114.554 -0.207 0.000 2.787 272 T HA 0.445 4.798 4.350 0.005 0.000 0.297 272 T C -1.218 173.311 174.700 -0.285 0.000 1.221 272 T CA -0.665 61.376 62.100 -0.100 0.000 1.006 272 T CB 0.976 69.867 68.868 0.039 0.000 1.328 272 T HN -0.191 nan 8.240 nan 0.000 0.509 273 Y N 1.173 121.563 120.300 0.150 0.000 2.553 273 Y HA 0.425 4.978 4.550 0.005 0.000 0.369 273 Y C 1.229 177.294 175.900 0.274 0.000 0.964 273 Y CA -0.910 57.316 58.100 0.210 0.000 1.156 273 Y CB 0.251 38.865 38.460 0.257 0.000 1.218 273 Y HN 0.948 nan 8.280 nan 0.000 0.630 274 T N -2.890 111.809 114.554 0.242 0.000 2.904 274 T HA 0.180 4.533 4.350 0.005 0.000 0.290 274 T C 1.325 176.081 174.700 0.093 0.000 1.018 274 T CA -0.697 61.514 62.100 0.185 0.000 1.075 274 T CB 1.255 70.178 68.868 0.092 0.000 0.986 274 T HN 0.559 nan 8.240 nan 0.000 0.523 275 L N 0.564 121.786 121.223 -0.001 0.000 2.043 275 L HA -0.157 4.186 4.340 0.005 0.000 0.212 275 L C 2.635 179.457 176.870 -0.079 0.000 1.075 275 L CA 1.910 56.590 54.840 -0.266 0.000 0.752 275 L CB -0.467 41.465 42.059 -0.211 0.000 0.891 275 L HN 0.797 nan 8.230 nan 0.000 0.432 276 E N 0.118 120.321 120.200 0.006 0.000 2.021 276 E HA -0.247 4.107 4.350 0.005 0.000 0.200 276 E C 2.154 178.809 176.600 0.093 0.000 1.015 276 E CA 1.710 58.148 56.400 0.062 0.000 0.824 276 E CB -0.548 29.173 29.700 0.035 0.000 0.762 276 E HN 0.573 nan 8.360 nan 0.000 0.454 277 A N 0.474 123.327 122.820 0.055 0.000 1.917 277 A HA -0.220 4.103 4.320 0.005 0.000 0.219 277 A C 2.525 180.136 177.584 0.045 0.000 1.182 277 A CA 1.979 54.038 52.037 0.037 0.000 0.633 277 A CB -0.929 18.073 19.000 0.004 0.000 0.819 277 A HN 0.148 nan 8.150 nan 0.000 0.448 278 V N -1.621 118.325 119.914 0.053 0.000 2.261 278 V HA -0.275 3.848 4.120 0.005 0.000 0.246 278 V C 2.362 178.540 176.094 0.140 0.000 1.047 278 V CA 2.066 64.409 62.300 0.070 0.000 1.015 278 V CB -1.214 30.622 31.823 0.020 0.000 0.642 278 V HN 0.676 nan 8.190 nan 0.000 0.446 279 Y N 1.291 121.626 120.300 0.060 0.000 2.193 279 Y HA -0.298 4.255 4.550 0.005 0.000 0.285 279 Y C 2.569 178.615 175.900 0.245 0.000 1.166 279 Y CA 2.272 60.503 58.100 0.219 0.000 1.181 279 Y CB -0.262 38.271 38.460 0.121 0.000 0.976 279 Y HN 0.402 nan 8.280 nan 0.000 0.520 280 E N 0.079 120.356 120.200 0.128 0.000 2.031 280 E HA -0.144 4.209 4.350 0.005 0.000 0.193 280 E C 1.961 178.544 176.600 -0.029 0.000 0.994 280 E CA 1.387 57.800 56.400 0.021 0.000 0.800 280 E CB -0.504 29.229 29.700 0.054 0.000 0.752 280 E HN 0.414 nan 8.360 nan 0.000 0.447 281 A N 0.129 122.941 122.820 -0.013 0.000 2.258 281 A HA 0.032 4.355 4.320 0.005 0.000 0.206 281 A C 1.382 178.917 177.584 -0.081 0.000 1.222 281 A CA 0.487 52.501 52.037 -0.038 0.000 0.822 281 A CB -0.172 18.814 19.000 -0.024 0.000 0.804 281 A HN 0.344 nan 8.150 nan 0.000 0.483 282 I N -3.330 117.145 120.570 -0.159 0.000 4.607 282 I HA 0.182 4.355 4.170 0.005 0.000 0.324 282 I C 0.666 176.386 176.117 -0.661 0.000 1.279 282 I CA 0.818 61.882 61.300 -0.394 0.000 1.286 282 I CB -0.170 37.558 38.000 -0.453 0.000 1.265 282 I HN 0.360 nan 8.210 nan 0.000 0.446 283 F N 0.353 120.166 119.950 -0.229 0.000 2.767 283 F HA 0.425 4.954 4.527 0.004 0.000 0.323 283 F C 1.851 177.517 175.800 -0.224 0.000 1.091 283 F CA 0.606 58.444 58.000 -0.269 0.000 1.192 283 F CB 0.631 39.345 39.000 -0.477 0.000 1.056 283 F HN 0.116 nan 8.300 nan 0.000 0.571 284 G N 0.147 108.916 108.800 -0.052 0.000 2.550 284 G HA2 -0.303 3.660 3.960 0.005 0.000 0.233 284 G HA3 -0.303 3.660 3.960 0.005 0.000 0.233 284 G C 0.656 175.532 174.900 -0.039 0.000 1.170 284 G CA -0.008 45.069 45.100 -0.040 0.000 0.693 284 G HN 0.100 nan 8.290 nan 0.000 0.512 285 K N 2.746 123.107 120.400 -0.065 0.000 2.511 285 K HA 0.196 4.519 4.320 0.005 0.000 0.280 285 K C -1.740 174.866 176.600 0.009 0.000 1.008 285 K CA -0.465 55.797 56.287 -0.041 0.000 1.050 285 K CB 0.892 33.348 32.500 -0.073 0.000 0.889 285 K HN 0.381 nan 8.250 nan 0.000 0.484 286 P HA 0.249 nan 4.420 nan 0.000 0.278 286 P C -0.919 176.504 177.300 0.204 0.000 1.266 286 P CA -0.413 62.755 63.100 0.114 0.000 0.807 286 P CB 1.085 32.823 31.700 0.063 0.000 1.094 287 K N 1.061 121.566 120.400 0.173 0.000 2.615 287 K HA 0.138 4.461 4.320 0.005 0.000 0.249 287 K C -0.139 176.494 176.600 0.056 0.000 0.977 287 K CA -0.501 55.864 56.287 0.131 0.000 0.833 287 K CB 1.444 34.032 32.500 0.147 0.000 1.208 287 K HN 0.461 nan 8.250 nan 0.000 0.443 288 E N 3.316 123.532 120.200 0.026 0.000 2.392 288 E HA 0.027 4.380 4.350 0.005 0.000 0.264 288 E C -0.724 175.818 176.600 -0.097 0.000 1.024 288 E CA -0.211 56.175 56.400 -0.022 0.000 0.903 288 E CB 1.069 30.757 29.700 -0.020 0.000 0.963 288 E HN 0.260 nan 8.360 nan 0.000 0.432 289 K N 1.704 121.980 120.400 -0.206 0.000 2.207 289 K HA 0.435 4.759 4.320 0.005 0.000 0.255 289 K C -1.405 174.773 176.600 -0.704 0.000 0.941 289 K CA -0.961 55.020 56.287 -0.510 0.000 0.825 289 K CB 1.626 33.823 32.500 -0.504 0.000 1.119 289 K HN 0.367 nan 8.250 nan 0.000 0.430 290 V N 4.983 124.180 119.914 -1.195 0.000 2.555 290 V HA 0.484 4.608 4.120 0.005 0.000 0.302 290 V C -0.886 174.778 176.094 -0.718 0.000 1.038 290 V CA -0.750 61.089 62.300 -0.768 0.000 0.887 290 V CB 0.990 32.378 31.823 -0.725 0.000 0.991 290 V HN 0.694 nan 8.190 nan 0.000 0.434 291 Y N 1.323 121.503 120.300 -0.199 0.000 2.618 291 Y HA 0.667 5.220 4.550 0.006 0.000 0.326 291 Y C 1.488 177.373 175.900 -0.024 0.000 1.168 291 Y CA -0.212 57.831 58.100 -0.094 0.000 1.269 291 Y CB 0.870 39.292 38.460 -0.064 0.000 1.388 291 Y HN 0.620 nan 8.280 nan 0.000 0.528 292 A N 0.628 123.563 122.820 0.192 0.000 1.859 292 A HA -0.286 4.037 4.320 0.005 0.000 0.218 292 A C 1.957 179.612 177.584 0.117 0.000 1.209 292 A CA 2.467 54.593 52.037 0.148 0.000 0.639 292 A CB -1.304 17.739 19.000 0.072 0.000 0.835 292 A HN 0.951 nan 8.150 nan 0.000 0.450 293 D N -0.211 120.234 120.400 0.074 0.000 2.160 293 D HA -0.281 4.362 4.640 0.005 0.000 0.189 293 D C 1.618 177.965 176.300 0.079 0.000 1.003 293 D CA 1.934 55.965 54.000 0.052 0.000 0.846 293 D CB -0.978 39.837 40.800 0.026 0.000 0.949 293 D HN 0.699 nan 8.370 nan 0.000 0.446 294 E N 0.581 120.836 120.200 0.090 0.000 2.013 294 E HA -0.163 4.190 4.350 0.005 0.000 0.202 294 E C 2.606 179.266 176.600 0.100 0.000 1.018 294 E CA 1.173 57.624 56.400 0.084 0.000 0.834 294 E CB -0.232 29.515 29.700 0.079 0.000 0.770 294 E HN 0.367 nan 8.360 nan 0.000 0.459 295 I N 1.030 121.665 120.570 0.108 0.000 2.145 295 I HA -0.365 3.808 4.170 0.005 0.000 0.244 295 I C 2.579 178.796 176.117 0.167 0.000 1.075 295 I CA 1.278 62.656 61.300 0.130 0.000 1.332 295 I CB -0.433 37.634 38.000 0.111 0.000 1.033 295 I HN 0.160 nan 8.210 nan 0.000 0.410 296 A N 0.882 123.800 122.820 0.163 0.000 1.877 296 A HA -0.276 4.047 4.320 0.005 0.000 0.216 296 A C 2.644 180.341 177.584 0.187 0.000 1.186 296 A CA 2.820 54.972 52.037 0.191 0.000 0.620 296 A CB -1.011 18.101 19.000 0.186 0.000 0.822 296 A HN 0.396 nan 8.150 nan 0.000 0.443 297 K N -0.512 119.968 120.400 0.134 0.000 2.009 297 K HA 0.081 4.404 4.320 0.005 0.000 0.210 297 K C 2.453 179.114 176.600 0.102 0.000 1.049 297 K CA 2.211 58.559 56.287 0.102 0.000 0.929 297 K CB -1.571 30.973 32.500 0.073 0.000 0.714 297 K HN 1.008 nan 8.250 nan 0.000 0.440 298 A N -0.336 122.553 122.820 0.114 0.000 1.908 298 A HA -0.162 4.161 4.320 0.005 0.000 0.218 298 A C 2.238 179.886 177.584 0.108 0.000 1.181 298 A CA 1.699 53.794 52.037 0.098 0.000 0.627 298 A CB -0.768 18.300 19.000 0.114 0.000 0.818 298 A HN 0.797 nan 8.150 nan 0.000 0.445 299 W N 0.707 121.998 121.300 -0.015 0.000 2.381 299 W HA -0.136 4.527 4.660 0.005 0.000 0.301 299 W C 1.987 178.493 176.519 -0.021 0.000 1.205 299 W CA 2.058 59.376 57.345 -0.044 0.000 1.285 299 W CB -0.107 29.320 29.460 -0.056 0.000 1.133 299 W HN 0.518 nan 8.180 nan 0.000 0.521 300 E N 1.262 121.539 120.200 0.129 0.000 1.993 300 E HA -0.159 4.195 4.350 0.005 0.000 0.198 300 E C 0.870 177.446 176.600 -0.041 0.000 0.999 300 E CA 2.128 58.558 56.400 0.051 0.000 0.850 300 E CB -0.919 28.840 29.700 0.097 0.000 0.796 300 E HN -0.058 nan 8.360 nan 0.000 0.482 301 S N 0.554 116.248 115.700 -0.009 0.000 2.686 301 S HA 0.332 4.805 4.470 0.005 0.000 0.324 301 S C 1.069 175.631 174.600 -0.063 0.000 1.172 301 S CA -0.035 58.147 58.200 -0.031 0.000 1.127 301 S CB 0.283 63.481 63.200 -0.004 0.000 1.338 301 S HN 0.510 nan 8.310 nan 0.000 0.547 302 G N 1.667 110.392 108.800 -0.125 0.000 2.846 302 G HA2 0.160 4.123 3.960 0.005 0.000 0.204 302 G HA3 0.160 4.123 3.960 0.005 0.000 0.204 302 G C 0.447 175.286 174.900 -0.103 0.000 1.170 302 G CA 0.509 45.507 45.100 -0.170 0.000 0.809 302 G HN 0.999 nan 8.290 nan 0.000 0.542 303 E N -0.019 120.147 120.200 -0.056 0.000 2.191 303 E HA 0.541 4.894 4.350 0.005 0.000 0.278 303 E C 0.855 177.450 176.600 -0.009 0.000 0.972 303 E CA -0.463 55.919 56.400 -0.031 0.000 0.804 303 E CB 0.179 29.868 29.700 -0.019 0.000 1.110 303 E HN 0.211 nan 8.360 nan 0.000 0.394 304 N N 0.398 119.096 118.700 -0.003 0.000 2.979 304 N HA -0.159 4.584 4.740 0.005 0.000 0.234 304 N C 1.077 176.606 175.510 0.030 0.000 0.938 304 N CA 0.920 53.980 53.050 0.016 0.000 0.961 304 N CB -1.390 37.113 38.487 0.026 0.000 1.089 304 N HN 0.605 nan 8.380 nan 0.000 0.576 305 L N 0.954 122.187 121.223 0.018 0.000 2.549 305 L HA -0.133 4.211 4.340 0.005 0.000 0.230 305 L C 1.824 178.725 176.870 0.051 0.000 1.162 305 L CA 1.063 55.929 54.840 0.044 0.000 0.834 305 L CB -0.143 41.916 42.059 0.001 0.000 0.947 305 L HN 0.174 nan 8.230 nan 0.000 0.452 306 E N -0.100 120.119 120.200 0.033 0.000 2.046 306 E HA -0.178 4.175 4.350 0.005 0.000 0.190 306 E C 2.235 178.886 176.600 0.086 0.000 0.982 306 E CA 0.876 57.298 56.400 0.037 0.000 0.800 306 E CB -0.065 29.645 29.700 0.017 0.000 0.756 306 E HN 0.252 nan 8.360 nan 0.000 0.449 307 R N 0.199 120.747 120.500 0.079 0.000 2.148 307 R HA -0.017 4.326 4.340 0.005 0.000 0.223 307 R C 1.653 178.027 176.300 0.124 0.000 1.088 307 R CA 0.592 56.748 56.100 0.093 0.000 0.985 307 R CB 0.123 30.459 30.300 0.061 0.000 0.880 307 R HN 0.061 nan 8.270 nan 0.000 0.451 308 V N 0.253 120.242 119.914 0.126 0.000 3.141 308 V HA -0.051 4.072 4.120 0.005 0.000 0.265 308 V C 1.865 178.070 176.094 0.185 0.000 1.126 308 V CA 1.450 63.850 62.300 0.167 0.000 1.141 308 V CB 0.225 32.142 31.823 0.157 0.000 0.743 308 V HN 0.399 nan 8.190 nan 0.000 0.492 309 A N -0.262 122.657 122.820 0.166 0.000 2.014 309 A HA 0.021 4.344 4.320 0.005 0.000 0.210 309 A C 2.264 179.982 177.584 0.223 0.000 1.188 309 A CA 0.913 53.057 52.037 0.178 0.000 0.731 309 A CB -0.165 18.931 19.000 0.159 0.000 0.858 309 A HN 0.401 nan 8.150 nan 0.000 0.464 310 K N -1.090 119.445 120.400 0.225 0.000 2.057 310 K HA -0.165 4.158 4.320 0.005 0.000 0.206 310 K C 1.849 178.493 176.600 0.073 0.000 1.050 310 K CA 1.544 57.922 56.287 0.151 0.000 0.935 310 K CB -0.364 32.224 32.500 0.147 0.000 0.715 310 K HN 0.593 nan 8.250 nan 0.000 0.439 311 Y N 1.192 121.481 120.300 -0.018 0.000 2.151 311 Y HA -0.213 4.341 4.550 0.005 0.000 0.284 311 Y C 1.489 177.344 175.900 -0.075 0.000 1.166 311 Y CA 1.150 59.215 58.100 -0.059 0.000 1.163 311 Y CB -0.131 38.298 38.460 -0.051 0.000 0.974 311 Y HN 0.064 nan 8.280 nan 0.000 0.511 315 D N 0.826 121.042 120.400 -0.307 0.000 2.133 315 D HA -0.167 4.476 4.640 0.005 0.000 0.195 315 D C 1.658 177.835 176.300 -0.204 0.000 0.997 315 D CA 1.806 55.624 54.000 -0.303 0.000 0.840 315 D CB -0.136 40.421 40.800 -0.405 0.000 0.947 315 D HN 0.313 nan 8.370 nan 0.000 0.452 316 A N 0.658 123.375 122.820 -0.171 0.000 1.898 316 A HA -0.158 4.165 4.320 0.005 0.000 0.216 316 A C 2.117 179.670 177.584 -0.053 0.000 1.181 316 A CA 1.565 53.553 52.037 -0.081 0.000 0.620 316 A CB -0.309 18.645 19.000 -0.077 0.000 0.819 316 A HN 0.023 nan 8.150 nan 0.000 0.442 317 K N 0.265 120.588 120.400 -0.128 0.000 2.103 317 K HA -0.016 4.307 4.320 0.005 0.000 0.207 317 K C 1.986 178.532 176.600 -0.090 0.000 1.048 317 K CA 1.525 57.755 56.287 -0.094 0.000 0.930 317 K CB -0.575 31.821 32.500 -0.172 0.000 0.716 317 K HN 0.381 nan 8.250 nan 0.000 0.444 318 A N -0.473 122.203 122.820 -0.240 0.000 1.841 318 A HA -0.142 4.181 4.320 0.005 0.000 0.214 318 A C 2.262 179.817 177.584 -0.049 0.000 1.195 318 A CA 2.331 54.168 52.037 -0.333 0.000 0.611 318 A CB -1.290 17.410 19.000 -0.500 0.000 0.835 318 A HN 0.385 nan 8.150 nan 0.000 0.443 319 T N -1.199 113.343 114.554 -0.019 0.000 2.685 319 T HA -0.251 4.103 4.350 0.005 0.000 0.268 319 T C 1.777 176.589 174.700 0.187 0.000 1.034 319 T CA 2.027 64.180 62.100 0.088 0.000 1.149 319 T CB -0.499 68.419 68.868 0.083 0.000 0.860 319 T HN 0.566 nan 8.240 nan 0.000 0.449 320 Y N 1.793 122.135 120.300 0.070 0.000 2.163 320 Y HA -0.101 4.451 4.550 0.004 0.000 0.288 320 Y C 2.299 178.279 175.900 0.132 0.000 1.136 320 Y CA 1.409 59.572 58.100 0.105 0.000 1.147 320 Y CB -0.337 38.159 38.460 0.061 0.000 0.987 320 Y HN 0.288 nan 8.280 nan 0.000 0.509 321 E N 0.198 120.402 120.200 0.008 0.000 2.051 321 E HA -0.220 4.134 4.350 0.005 0.000 0.192 321 E C 2.243 178.964 176.600 0.202 0.000 0.991 321 E CA 1.672 58.053 56.400 -0.032 0.000 0.799 321 E CB -0.346 29.320 29.700 -0.057 0.000 0.748 321 E HN 0.483 nan 8.360 nan 0.000 0.449 322 L N 0.292 121.731 121.223 0.361 0.000 2.046 322 L HA -0.137 4.206 4.340 0.005 0.000 0.208 322 L C 2.577 179.723 176.870 0.460 0.000 1.077 322 L CA 1.204 56.370 54.840 0.544 0.000 0.747 322 L CB -0.740 41.574 42.059 0.425 0.000 0.896 322 L HN 0.263 nan 8.230 nan 0.000 0.432 323 G N 0.006 108.971 108.800 0.276 0.000 2.446 323 G HA2 -0.245 3.718 3.960 0.005 0.000 0.217 323 G HA3 -0.245 3.718 3.960 0.005 0.000 0.217 323 G C 1.661 176.610 174.900 0.081 0.000 1.168 323 G CA 0.534 45.785 45.100 0.251 0.000 0.771 323 G HN 0.269 nan 8.290 nan 0.000 0.551 324 K N 0.202 120.544 120.400 -0.096 0.000 2.097 324 K HA -0.094 4.229 4.320 0.005 0.000 0.206 324 K C 2.336 178.919 176.600 -0.029 0.000 1.049 324 K CA 1.298 57.500 56.287 -0.142 0.000 0.933 324 K CB -0.083 32.257 32.500 -0.268 0.000 0.717 324 K HN 0.313 nan 8.250 nan 0.000 0.442 325 E N 0.699 120.958 120.200 0.098 0.000 2.017 325 E HA -0.149 4.204 4.350 0.005 0.000 0.193 325 E C 1.528 178.090 176.600 -0.063 0.000 0.997 325 E CA 1.596 58.032 56.400 0.060 0.000 0.804 325 E CB -0.197 29.593 29.700 0.149 0.000 0.757 325 E HN 0.219 nan 8.360 nan 0.000 0.448 326 F N -0.482 119.517 119.950 0.082 0.000 2.710 326 F HA 0.095 4.625 4.527 0.006 0.000 0.298 326 F C 1.798 177.588 175.800 -0.017 0.000 1.137 326 F CA -0.025 58.035 58.000 0.100 0.000 1.444 326 F CB -0.083 39.053 39.000 0.226 0.000 1.111 326 F HN 0.100 nan 8.300 nan 0.000 0.580 327 L N 0.244 121.453 121.223 -0.022 0.000 2.027 327 L HA 0.023 4.366 4.340 0.005 0.000 0.206 327 L C -1.237 175.456 176.870 -0.295 0.000 1.074 327 L CA 1.166 55.815 54.840 -0.318 0.000 0.745 327 L CB -1.668 40.173 42.059 -0.363 0.000 0.898 327 L HN -0.090 nan 8.230 nan 0.000 0.433 331 I N 1.859 122.390 120.570 -0.066 0.000 2.142 331 I HA -0.238 3.935 4.170 0.005 0.000 0.240 331 I C 2.305 178.406 176.117 -0.027 0.000 1.078 331 I CA 1.247 62.509 61.300 -0.063 0.000 1.343 331 I CB -0.156 37.776 38.000 -0.114 0.000 1.046 331 I HN 0.043 nan 8.210 nan 0.000 0.405 332 Q N 0.202 119.984 119.800 -0.030 0.000 2.226 332 Q HA -0.190 4.153 4.340 0.005 0.000 0.204 332 Q C 2.170 178.182 176.000 0.020 0.000 0.975 332 Q CA 1.390 57.194 55.803 0.003 0.000 0.866 332 Q CB -0.448 28.305 28.738 0.026 0.000 0.915 332 Q HN 0.388 nan 8.270 nan 0.000 0.440 333 L N 0.201 121.439 121.223 0.025 0.000 2.072 333 L HA -0.057 4.286 4.340 0.005 0.000 0.205 333 L C 2.087 178.979 176.870 0.036 0.000 1.079 333 L CA 1.523 56.382 54.840 0.031 0.000 0.752 333 L CB -0.580 41.507 42.059 0.047 0.000 0.906 333 L HN -0.000 nan 8.230 nan 0.000 0.436 334 S N -0.745 114.977 115.700 0.036 0.000 2.382 334 S HA -0.161 4.312 4.470 0.005 0.000 0.228 334 S C 2.077 176.696 174.600 0.032 0.000 1.027 334 S CA 1.102 59.322 58.200 0.033 0.000 0.991 334 S CB -0.273 62.946 63.200 0.031 0.000 0.823 334 S HN 0.390 nan 8.310 nan 0.000 0.469 335 R N 0.179 120.697 120.500 0.030 0.000 2.075 335 R HA 0.010 4.353 4.340 0.005 0.000 0.232 335 R C 2.202 178.540 176.300 0.062 0.000 1.126 335 R CA 0.828 56.948 56.100 0.034 0.000 0.963 335 R CB -0.429 29.886 30.300 0.025 0.000 0.858 335 R HN 0.239 nan 8.270 nan 0.000 0.435 336 L N 0.800 122.060 121.223 0.061 0.000 1.955 336 L HA -0.111 4.232 4.340 0.005 0.000 0.213 336 L C 1.186 178.172 176.870 0.194 0.000 1.072 336 L CA 1.699 56.587 54.840 0.079 0.000 0.755 336 L CB -0.680 41.376 42.059 -0.006 0.000 0.888 336 L HN 0.021 nan 8.230 nan 0.000 0.432 337 V N -1.996 118.023 119.914 0.175 0.000 3.336 337 V HA 0.594 4.717 4.120 0.005 0.000 0.304 337 V C 0.883 177.082 176.094 0.175 0.000 1.073 337 V CA -0.183 62.310 62.300 0.322 0.000 1.074 337 V CB 0.778 32.753 31.823 0.254 0.000 1.161 337 V HN 0.354 nan 8.190 nan 0.000 0.460 338 G N 1.310 110.184 108.800 0.123 0.000 4.294 338 G HA2 0.488 4.451 3.960 0.005 0.000 0.301 338 G HA3 0.488 4.451 3.960 0.005 0.000 0.301 338 G C 0.000 174.843 174.900 -0.096 0.000 1.321 338 G CA -0.316 44.790 45.100 0.011 0.000 1.190 338 G HN 0.580 nan 8.290 nan 0.000 0.600 339 Q N -0.177 119.551 119.800 -0.119 0.000 2.416 339 Q HA 0.425 4.768 4.340 0.005 0.000 0.279 339 Q C -2.749 173.191 176.000 -0.100 0.000 1.101 339 Q CA -2.270 53.398 55.803 -0.225 0.000 0.830 339 Q CB 2.190 30.637 28.738 -0.486 0.000 1.402 339 Q HN -0.002 nan 8.270 nan 0.000 0.445 340 P HA 0.060 nan 4.420 nan 0.000 0.268 340 P C 0.851 178.203 177.300 0.087 0.000 1.205 340 P CA 0.034 63.151 63.100 0.029 0.000 0.771 340 P CB 0.637 32.369 31.700 0.053 0.000 0.858 341 L N 2.461 123.753 121.223 0.115 0.000 2.013 341 L HA -0.209 4.134 4.340 0.005 0.000 0.212 341 L C 1.922 178.921 176.870 0.215 0.000 1.073 341 L CA 1.739 56.667 54.840 0.146 0.000 0.753 341 L CB -0.459 41.678 42.059 0.131 0.000 0.890 341 L HN 0.477 nan 8.230 nan 0.000 0.432 342 W N 1.289 122.630 121.300 0.068 0.000 2.304 342 W HA -0.301 4.362 4.660 0.004 0.000 0.315 342 W C 2.351 178.887 176.519 0.029 0.000 1.233 342 W CA 2.235 59.613 57.345 0.056 0.000 1.261 342 W CB -0.216 29.254 29.460 0.018 0.000 1.150 342 W HN 0.244 nan 8.180 nan 0.000 0.494 343 D N -0.428 120.149 120.400 0.294 0.000 2.084 343 D HA -0.183 4.460 4.640 0.005 0.000 0.196 343 D C 2.246 178.551 176.300 0.008 0.000 0.985 343 D CA 2.231 56.314 54.000 0.138 0.000 0.826 343 D CB -0.611 40.284 40.800 0.157 0.000 0.978 343 D HN 0.132 nan 8.370 nan 0.000 0.456 344 V N 1.874 121.811 119.914 0.038 0.000 2.343 344 V HA -0.240 3.883 4.120 0.005 0.000 0.247 344 V C 2.667 178.778 176.094 0.028 0.000 1.051 344 V CA 2.000 64.328 62.300 0.047 0.000 1.036 344 V CB -0.805 31.054 31.823 0.061 0.000 0.654 344 V HN 0.241 nan 8.190 nan 0.000 0.451 345 S N 0.089 115.810 115.700 0.035 0.000 2.469 345 S HA -0.177 4.296 4.470 0.005 0.000 0.238 345 S C 1.855 176.379 174.600 -0.126 0.000 0.998 345 S CA 1.370 59.585 58.200 0.025 0.000 0.957 345 S CB -0.354 62.904 63.200 0.098 0.000 0.764 345 S HN 0.632 nan 8.310 nan 0.000 0.514 346 R N 0.286 120.655 120.500 -0.219 0.000 2.437 346 R HA 0.366 4.710 4.340 0.005 0.000 0.257 346 R C -0.210 175.955 176.300 -0.225 0.000 0.927 346 R CA -0.053 55.837 56.100 -0.350 0.000 1.078 346 R CB 0.732 30.659 30.300 -0.622 0.000 1.161 346 R HN 0.256 nan 8.270 nan 0.000 0.529 347 S N 0.239 115.884 115.700 -0.093 0.000 2.646 347 S HA 0.263 4.736 4.470 0.005 0.000 0.276 347 S C 0.111 174.692 174.600 -0.032 0.000 1.222 347 S CA -0.772 57.417 58.200 -0.019 0.000 1.014 347 S CB 1.757 65.017 63.200 0.101 0.000 0.991 347 S HN 0.260 nan 8.310 nan 0.000 0.533 348 S N 0.335 116.009 115.700 -0.044 0.000 2.652 348 S HA 0.223 4.696 4.470 0.005 0.000 0.270 348 S C 1.517 176.068 174.600 -0.081 0.000 1.243 348 S CA -0.110 58.041 58.200 -0.083 0.000 0.999 348 S CB 0.625 63.740 63.200 -0.142 0.000 0.973 348 S HN 0.819 nan 8.310 nan 0.000 0.544 349 T N -1.463 113.037 114.554 -0.089 0.000 2.833 349 T HA -0.002 4.351 4.350 0.005 0.000 0.269 349 T C 1.922 176.547 174.700 -0.124 0.000 1.054 349 T CA 1.197 63.252 62.100 -0.075 0.000 1.135 349 T CB -1.335 67.505 68.868 -0.048 0.000 0.869 349 T HN 0.825 nan 8.240 nan 0.000 0.466 350 G N 1.562 110.209 108.800 -0.256 0.000 2.402 350 G HA2 -0.238 3.725 3.960 0.005 0.000 0.216 350 G HA3 -0.238 3.725 3.960 0.005 0.000 0.216 350 G C 1.605 176.395 174.900 -0.183 0.000 1.162 350 G CA 0.823 45.700 45.100 -0.372 0.000 0.777 350 G HN 0.600 nan 8.290 nan 0.000 0.539 351 N N -0.451 118.131 118.700 -0.197 0.000 2.396 351 N HA 0.005 4.748 4.740 0.005 0.000 0.180 351 N C 1.943 177.505 175.510 0.086 0.000 1.028 351 N CA 0.309 53.344 53.050 -0.025 0.000 0.893 351 N CB -0.133 38.358 38.487 0.007 0.000 0.967 351 N HN 0.167 nan 8.380 nan 0.000 0.440 352 L N -0.249 121.026 121.223 0.087 0.000 2.109 352 L HA 0.031 4.375 4.340 0.005 0.000 0.207 352 L C 1.993 178.925 176.870 0.104 0.000 1.086 352 L CA 0.941 55.875 54.840 0.157 0.000 0.760 352 L CB -0.521 41.574 42.059 0.061 0.000 0.910 352 L HN 0.041 nan 8.230 nan 0.000 0.437 353 V N -0.965 118.916 119.914 -0.054 0.000 2.379 353 V HA -0.254 3.870 4.120 0.005 0.000 0.245 353 V C 2.472 178.483 176.094 -0.138 0.000 1.044 353 V CA 1.574 63.707 62.300 -0.279 0.000 1.036 353 V CB -0.416 30.992 31.823 -0.692 0.000 0.664 353 V HN 0.439 nan 8.190 nan 0.000 0.453 354 E N -0.520 119.717 120.200 0.063 0.000 2.049 354 E HA -0.276 4.077 4.350 0.005 0.000 0.198 354 E C 1.986 178.684 176.600 0.164 0.000 1.007 354 E CA 2.286 58.801 56.400 0.192 0.000 0.809 354 E CB -0.329 29.489 29.700 0.197 0.000 0.749 354 E HN 0.656 nan 8.360 nan 0.000 0.450 355 W N -0.513 120.891 121.300 0.173 0.000 2.321 355 W HA -0.224 4.440 4.660 0.006 0.000 0.306 355 W C 2.148 178.760 176.519 0.155 0.000 1.217 355 W CA 0.642 58.080 57.345 0.155 0.000 1.257 355 W CB -0.462 29.075 29.460 0.128 0.000 1.145 355 W HN 0.174 nan 8.180 nan 0.000 0.509 356 F N 0.621 120.706 119.950 0.226 0.000 2.095 356 F HA -0.236 4.294 4.527 0.005 0.000 0.298 356 F C 2.067 177.901 175.800 0.056 0.000 1.104 356 F CA 1.812 59.871 58.000 0.098 0.000 1.232 356 F CB -0.773 38.231 39.000 0.007 0.000 0.987 356 F HN -0.249 nan 8.300 nan 0.000 0.475 357 L N -0.482 120.738 121.223 -0.004 0.000 2.093 357 L HA -0.228 4.115 4.340 0.005 0.000 0.208 357 L C 2.511 179.405 176.870 0.039 0.000 1.085 357 L CA 0.950 55.673 54.840 -0.194 0.000 0.755 357 L CB -0.816 40.946 42.059 -0.495 0.000 0.904 357 L HN 0.216 nan 8.230 nan 0.000 0.435 358 L N 0.163 121.536 121.223 0.249 0.000 2.079 358 L HA -0.219 4.124 4.340 0.005 0.000 0.210 358 L C 2.894 179.927 176.870 0.271 0.000 1.081 358 L CA 1.591 56.648 54.840 0.361 0.000 0.752 358 L CB -0.479 41.809 42.059 0.383 0.000 0.896 358 L HN 0.421 nan 8.230 nan 0.000 0.433 359 R N -0.615 119.980 120.500 0.158 0.000 2.210 359 R HA -0.073 4.271 4.340 0.005 0.000 0.203 359 R C 1.938 178.267 176.300 0.049 0.000 1.010 359 R CA 0.556 56.711 56.100 0.091 0.000 1.008 359 R CB -0.107 30.205 30.300 0.020 0.000 0.923 359 R HN 0.009 nan 8.270 nan 0.000 0.469 360 K N 0.936 121.291 120.400 -0.075 0.000 2.365 360 K HA 0.208 4.531 4.320 0.005 0.000 0.197 360 K C 1.739 178.443 176.600 0.173 0.000 1.042 360 K CA 1.021 57.250 56.287 -0.096 0.000 0.987 360 K CB 0.147 32.399 32.500 -0.413 0.000 0.779 360 K HN 0.323 nan 8.250 nan 0.000 0.484 361 A N -0.778 122.183 122.820 0.235 0.000 1.970 361 A HA -0.109 4.214 4.320 0.005 0.000 0.216 361 A C 1.998 179.710 177.584 0.214 0.000 1.170 361 A CA 0.924 53.093 52.037 0.221 0.000 0.645 361 A CB -0.544 18.662 19.000 0.343 0.000 0.816 361 A HN 0.402 nan 8.150 nan 0.000 0.447 362 Y N 0.666 121.043 120.300 0.129 0.000 2.365 362 Y HA 0.004 4.558 4.550 0.005 0.000 0.293 362 Y C 2.108 178.053 175.900 0.075 0.000 1.119 362 Y CA 1.534 59.708 58.100 0.123 0.000 1.203 362 Y CB -0.091 38.459 38.460 0.149 0.000 1.026 362 Y HN 0.439 nan 8.280 nan 0.000 0.549 363 E N 0.454 120.820 120.200 0.276 0.000 2.031 363 E HA -0.157 4.196 4.350 0.005 0.000 0.193 363 E C 0.744 177.375 176.600 0.052 0.000 0.994 363 E CA 0.941 57.434 56.400 0.156 0.000 0.800 363 E CB -0.080 29.675 29.700 0.091 0.000 0.752 363 E HN 0.391 nan 8.360 nan 0.000 0.447 364 R N 0.635 121.174 120.500 0.065 0.000 2.652 364 R HA 0.172 4.515 4.340 0.005 0.000 0.271 364 R C 0.513 176.798 176.300 -0.026 0.000 1.129 364 R CA -0.172 55.949 56.100 0.034 0.000 1.200 364 R CB 0.202 30.558 30.300 0.093 0.000 1.146 364 R HN 0.060 nan 8.270 nan 0.000 0.581 365 N N 0.933 119.599 118.700 -0.058 0.000 2.758 365 N HA -0.025 4.719 4.740 0.005 0.000 0.293 365 N C -0.946 174.507 175.510 -0.094 0.000 1.273 365 N CA -0.034 52.953 53.050 -0.105 0.000 1.022 365 N CB 0.378 38.797 38.487 -0.113 0.000 1.334 365 N HN 0.327 nan 8.380 nan 0.000 0.519 366 E N 0.499 120.653 120.200 -0.076 0.000 2.167 366 E HA 0.164 4.517 4.350 0.005 0.000 0.284 366 E C -0.570 176.008 176.600 -0.037 0.000 1.016 366 E CA -0.434 55.899 56.400 -0.112 0.000 0.817 366 E CB 1.188 30.733 29.700 -0.258 0.000 1.080 366 E HN -0.019 nan 8.360 nan 0.000 0.397 367 V N 3.370 123.251 119.914 -0.054 0.000 2.715 367 V HA 0.343 4.466 4.120 0.005 0.000 0.299 367 V C 0.411 176.514 176.094 0.015 0.000 1.054 367 V CA -0.110 62.199 62.300 0.014 0.000 1.077 367 V CB 1.175 32.944 31.823 -0.091 0.000 0.972 367 V HN 0.846 nan 8.190 nan 0.000 0.484 368 A N 7.153 130.034 122.820 0.101 0.000 2.327 368 A HA 0.714 5.037 4.320 0.005 0.000 0.283 368 A C -2.376 175.135 177.584 -0.122 0.000 1.127 368 A CA -1.505 50.478 52.037 -0.089 0.000 0.810 368 A CB 0.322 19.361 19.000 0.065 0.000 1.066 368 A HN 0.687 nan 8.150 nan 0.000 0.492 369 P HA 0.159 nan 4.420 nan 0.000 0.273 369 P C -0.451 176.789 177.300 -0.099 0.000 1.250 369 P CA -0.441 62.574 63.100 -0.142 0.000 0.793 369 P CB 0.571 31.988 31.700 -0.471 0.000 1.011 370 N N 0.278 118.993 118.700 0.026 0.000 2.476 370 N HA 0.229 4.972 4.740 0.005 0.000 0.276 370 N C -0.061 175.385 175.510 -0.107 0.000 1.204 370 N CA -0.566 52.431 53.050 -0.088 0.000 0.974 370 N CB 0.708 39.167 38.487 -0.047 0.000 1.204 370 N HN 0.284 nan 8.380 nan 0.000 0.543 371 K N 1.163 121.478 120.400 -0.142 0.000 2.276 371 K HA 0.188 4.511 4.320 0.005 0.000 0.259 371 K C -1.930 174.606 176.600 -0.107 0.000 1.001 371 K CA -0.917 55.282 56.287 -0.147 0.000 0.927 371 K CB -0.088 32.306 32.500 -0.177 0.000 0.969 371 K HN 0.443 nan 8.250 nan 0.000 0.490 372 P HA -0.039 nan 4.420 nan 0.000 0.272 372 P C -0.503 176.765 177.300 -0.053 0.000 1.230 372 P CA -0.239 62.807 63.100 -0.091 0.000 0.788 372 P CB 0.673 32.292 31.700 -0.134 0.000 0.949 373 S N -0.065 115.625 115.700 -0.017 0.000 2.592 373 S HA 0.042 4.515 4.470 0.005 0.000 0.271 373 S C 1.336 175.951 174.600 0.025 0.000 1.326 373 S CA -0.268 57.932 58.200 -0.000 0.000 1.024 373 S CB 0.833 64.035 63.200 0.004 0.000 0.921 373 S HN 0.502 nan 8.310 nan 0.000 0.527 374 E N 1.378 121.596 120.200 0.030 0.000 2.169 374 E HA -0.297 4.056 4.350 0.005 0.000 0.202 374 E C 1.843 178.499 176.600 0.093 0.000 1.016 374 E CA 2.390 58.839 56.400 0.082 0.000 0.817 374 E CB -0.359 29.372 29.700 0.052 0.000 0.736 374 E HN 0.942 nan 8.360 nan 0.000 0.462 375 E N -0.700 119.524 120.200 0.040 0.000 2.112 375 E HA -0.146 4.207 4.350 0.005 0.000 0.190 375 E C 2.012 178.610 176.600 -0.003 0.000 0.979 375 E CA 0.809 57.218 56.400 0.014 0.000 0.814 375 E CB -0.290 29.413 29.700 0.004 0.000 0.762 375 E HN 0.078 nan 8.360 nan 0.000 0.460 376 E N 0.698 120.899 120.200 0.001 0.000 2.051 376 E HA -0.208 4.145 4.350 0.005 0.000 0.192 376 E C 1.836 178.402 176.600 -0.057 0.000 0.991 376 E CA 1.188 57.569 56.400 -0.033 0.000 0.799 376 E CB -0.494 29.183 29.700 -0.038 0.000 0.748 376 E HN 0.481 nan 8.360 nan 0.000 0.449 377 Y N 1.412 121.617 120.300 -0.157 0.000 2.207 377 Y HA -0.251 4.302 4.550 0.005 0.000 0.287 377 Y C 2.320 178.136 175.900 -0.139 0.000 1.156 377 Y CA 2.135 60.121 58.100 -0.189 0.000 1.182 377 Y CB -0.271 38.092 38.460 -0.162 0.000 0.979 377 Y HN 0.040 nan 8.280 nan 0.000 0.521 378 Q N 0.759 120.428 119.800 -0.218 0.000 2.096 378 Q HA -0.111 4.232 4.340 0.005 0.000 0.197 378 Q C 2.177 178.058 176.000 -0.198 0.000 0.964 378 Q CA 2.049 57.684 55.803 -0.279 0.000 0.838 378 Q CB -0.238 28.429 28.738 -0.117 0.000 0.906 378 Q HN 0.626 nan 8.270 nan 0.000 0.444 379 R N -1.239 119.187 120.500 -0.123 0.000 2.307 379 R HA 0.123 4.466 4.340 0.005 0.000 0.199 379 R C 1.765 178.015 176.300 -0.083 0.000 1.000 379 R CA 0.859 56.912 56.100 -0.079 0.000 1.023 379 R CB -0.125 30.151 30.300 -0.041 0.000 0.908 379 R HN 0.017 nan 8.270 nan 0.000 0.473 380 R N 0.282 120.692 120.500 -0.151 0.000 2.090 380 R HA 0.256 4.599 4.340 0.005 0.000 0.219 380 R C 1.786 178.011 176.300 -0.125 0.000 1.100 380 R CA 0.785 56.793 56.100 -0.152 0.000 0.991 380 R CB -0.115 29.991 30.300 -0.323 0.000 0.893 380 R HN 0.228 nan 8.270 nan 0.000 0.443 381 L N 0.368 121.452 121.223 -0.232 0.000 2.191 381 L HA -0.114 4.229 4.340 0.005 0.000 0.212 381 L C 2.128 178.963 176.870 -0.059 0.000 1.103 381 L CA 1.036 55.763 54.840 -0.187 0.000 0.769 381 L CB -0.248 41.609 42.059 -0.336 0.000 0.908 381 L HN 0.097 nan 8.230 nan 0.000 0.438 382 R N 0.143 120.607 120.500 -0.061 0.000 2.200 382 R HA 0.028 4.372 4.340 0.005 0.000 0.208 382 R C 0.674 176.991 176.300 0.029 0.000 1.033 382 R CA 0.109 56.201 56.100 -0.014 0.000 1.000 382 R CB -0.125 30.158 30.300 -0.029 0.000 0.906 382 R HN 0.402 nan 8.270 nan 0.000 0.462 383 E N 2.328 122.557 120.200 0.049 0.000 2.360 383 E HA 0.023 4.377 4.350 0.005 0.000 0.269 383 E C -0.263 176.422 176.600 0.142 0.000 1.022 383 E CA -0.226 56.226 56.400 0.086 0.000 0.887 383 E CB 0.803 30.566 29.700 0.106 0.000 0.990 383 E HN 0.106 nan 8.360 nan 0.000 0.426 384 S N 3.440 119.197 115.700 0.095 0.000 2.572 384 S HA 0.087 4.561 4.470 0.005 0.000 0.267 384 S C -0.504 174.199 174.600 0.171 0.000 1.361 384 S CA -0.181 58.053 58.200 0.058 0.000 1.009 384 S CB 0.177 63.375 63.200 -0.004 0.000 0.888 384 S HN 0.514 nan 8.310 nan 0.000 0.553 385 Y N -2.257 118.069 120.300 0.044 0.000 2.544 385 Y HA 0.656 5.210 4.550 0.005 0.000 0.342 385 Y C -0.091 175.840 175.900 0.052 0.000 1.062 385 Y CA -1.055 57.070 58.100 0.042 0.000 1.023 385 Y CB 0.337 38.822 38.460 0.041 0.000 1.308 385 Y HN 0.854 nan 8.280 nan 0.000 0.457 386 T N -0.160 114.536 114.554 0.236 0.000 2.813 386 T HA 0.729 5.082 4.350 0.005 0.000 0.297 386 T C 0.350 175.218 174.700 0.280 0.000 1.036 386 T CA 0.179 62.395 62.100 0.194 0.000 1.044 386 T CB 1.176 70.156 68.868 0.186 0.000 0.993 386 T HN 1.294 nan 8.240 nan 0.000 0.535 387 G N -0.955 107.997 108.800 0.255 0.000 2.788 387 G HA2 0.646 4.609 3.960 0.005 0.000 0.293 387 G HA3 0.646 4.609 3.960 0.005 0.000 0.293 387 G C -0.126 174.966 174.900 0.319 0.000 1.392 387 G CA -0.707 44.577 45.100 0.306 0.000 0.810 387 G HN 0.949 nan 8.290 nan 0.000 0.508 388 G N -0.724 108.267 108.800 0.319 0.000 2.365 388 G HA2 0.402 4.365 3.960 0.005 0.000 0.249 388 G HA3 0.402 4.365 3.960 0.005 0.000 0.249 388 G C -0.188 174.873 174.900 0.268 0.000 1.288 388 G CA -0.290 44.995 45.100 0.310 0.000 0.887 388 G HN 0.635 nan 8.290 nan 0.000 0.524 389 F N 3.688 123.717 119.950 0.131 0.000 2.578 389 F HA 0.376 4.907 4.527 0.005 0.000 0.381 389 F C -0.083 175.742 175.800 0.041 0.000 1.069 389 F CA -0.014 58.041 58.000 0.092 0.000 1.231 389 F CB 0.675 39.731 39.000 0.092 0.000 1.086 389 F HN 0.239 nan 8.300 nan 0.000 0.564 390 V N 6.998 126.780 119.914 -0.220 0.000 2.525 390 V HA 0.238 4.361 4.120 0.005 0.000 0.299 390 V C -0.480 175.468 176.094 -0.243 0.000 1.034 390 V CA -1.216 61.016 62.300 -0.113 0.000 0.863 390 V CB 1.615 33.449 31.823 0.018 0.000 0.999 390 V HN 0.702 nan 8.190 nan 0.000 0.423 391 K N 3.502 123.830 120.400 -0.120 0.000 2.227 391 K HA 0.289 4.612 4.320 0.005 0.000 0.280 391 K C 0.082 176.727 176.600 0.075 0.000 1.041 391 K CA -0.516 55.731 56.287 -0.066 0.000 0.905 391 K CB 0.976 33.392 32.500 -0.140 0.000 1.068 391 K HN 0.654 nan 8.250 nan 0.000 0.470 392 E N 5.843 126.077 120.200 0.055 0.000 2.585 392 E HA -0.001 4.352 4.350 0.005 0.000 0.252 392 E C -2.147 174.498 176.600 0.076 0.000 0.981 392 E CA -1.341 55.106 56.400 0.078 0.000 0.943 392 E CB 0.635 30.369 29.700 0.056 0.000 0.923 392 E HN 0.507 nan 8.360 nan 0.000 0.486 393 P HA 0.055 nan 4.420 nan 0.000 0.272 393 P C -0.330 176.984 177.300 0.023 0.000 1.223 393 P CA -0.202 62.892 63.100 -0.009 0.000 0.784 393 P CB 0.824 32.431 31.700 -0.155 0.000 0.923 394 E N 1.844 122.049 120.200 0.009 0.000 2.338 394 E HA 0.170 4.523 4.350 0.005 0.000 0.272 394 E C 0.140 176.927 176.600 0.311 0.000 1.029 394 E CA -0.304 56.184 56.400 0.147 0.000 0.872 394 E CB 0.627 30.398 29.700 0.119 0.000 1.015 394 E HN 0.289 nan 8.360 nan 0.000 0.417 395 K N 0.400 120.956 120.400 0.260 0.000 2.140 395 K HA 0.546 4.869 4.320 0.005 0.000 0.237 395 K C 0.459 177.192 176.600 0.223 0.000 1.045 395 K CA 0.435 56.833 56.287 0.184 0.000 0.896 395 K CB 0.351 32.864 32.500 0.023 0.000 1.122 395 K HN 0.739 nan 8.250 nan 0.000 0.503 396 G N -0.891 107.892 108.800 -0.028 0.000 2.710 396 G HA2 -0.120 3.843 3.960 0.005 0.000 0.668 396 G HA3 -0.120 3.843 3.960 0.005 0.000 0.668 396 G C -1.854 173.009 174.900 -0.063 0.000 1.320 396 G CA -0.552 44.458 45.100 -0.149 0.000 0.860 396 G HN 0.481 nan 8.290 nan 0.000 0.538 397 L N -0.294 120.854 121.223 -0.125 0.000 2.295 397 L HA 0.906 5.249 4.340 0.005 0.000 0.285 397 L C -0.676 176.036 176.870 -0.264 0.000 1.035 397 L CA -1.048 53.810 54.840 0.029 0.000 0.806 397 L CB 0.909 43.022 42.059 0.089 0.000 1.214 397 L HN 0.629 nan 8.230 nan 0.000 0.426 398 W N 3.320 124.734 121.300 0.190 0.000 2.799 398 W HA 0.655 5.318 4.660 0.005 0.000 0.349 398 W C -0.413 176.178 176.519 0.120 0.000 1.100 398 W CA -0.525 56.914 57.345 0.156 0.000 1.174 398 W CB 1.353 30.934 29.460 0.201 0.000 1.427 398 W HN 0.395 nan 8.180 nan 0.000 0.547 399 E N 1.386 121.804 120.200 0.362 0.000 2.277 399 E HA 0.242 4.596 4.350 0.005 0.000 0.266 399 E C -0.760 175.959 176.600 0.198 0.000 0.901 399 E CA -0.975 55.559 56.400 0.224 0.000 0.782 399 E CB 1.366 31.167 29.700 0.169 0.000 1.228 399 E HN 0.416 nan 8.360 nan 0.000 0.424 400 N N 1.489 120.251 118.700 0.104 0.000 2.614 400 N HA -0.197 4.546 4.740 0.005 0.000 0.276 400 N C -0.940 174.591 175.510 0.035 0.000 1.119 400 N CA 0.913 54.000 53.050 0.061 0.000 0.742 400 N CB -1.187 37.498 38.487 0.329 0.000 0.900 400 N HN 0.455 nan 8.380 nan 0.000 0.549 401 I N 0.242 120.736 120.570 -0.127 0.000 2.392 401 I HA 0.404 4.577 4.170 0.005 0.000 0.295 401 I C 0.868 177.080 176.117 0.159 0.000 0.985 401 I CA -1.212 60.160 61.300 0.120 0.000 1.221 401 I CB 1.769 39.938 38.000 0.281 0.000 1.366 401 I HN 0.063 nan 8.210 nan 0.000 0.467 402 V N 3.367 123.455 119.914 0.290 0.000 2.667 402 V HA 0.490 4.613 4.120 0.005 0.000 0.308 402 V C -1.262 174.999 176.094 0.279 0.000 1.048 402 V CA -0.816 61.686 62.300 0.337 0.000 0.928 402 V CB 1.655 33.575 31.823 0.162 0.000 1.004 402 V HN 0.622 nan 8.190 nan 0.000 0.444 403 Y N 4.804 125.203 120.300 0.166 0.000 2.328 403 Y HA 0.762 5.315 4.550 0.005 0.000 0.333 403 Y C -0.862 174.978 175.900 -0.101 0.000 0.958 403 Y CA -1.240 56.786 58.100 -0.123 0.000 1.167 403 Y CB 1.381 39.776 38.460 -0.109 0.000 1.151 403 Y HN 0.769 nan 8.280 nan 0.000 0.470 404 L N 6.664 127.458 121.223 -0.715 0.000 2.329 404 L HA 0.545 4.888 4.340 0.005 0.000 0.279 404 L C -1.104 175.219 176.870 -0.911 0.000 1.014 404 L CA -0.917 53.544 54.840 -0.632 0.000 0.814 404 L CB 1.665 43.434 42.059 -0.483 0.000 1.257 404 L HN 0.652 nan 8.230 nan 0.000 0.424 405 D N 1.029 121.013 120.400 -0.694 0.000 2.581 405 D HA 0.449 5.093 4.640 0.005 0.000 0.232 405 D C -0.900 175.144 176.300 -0.427 0.000 1.143 405 D CA -0.582 53.079 54.000 -0.565 0.000 0.881 405 D CB 1.170 41.712 40.800 -0.430 0.000 1.500 405 D HN 0.070 nan 8.370 nan 0.000 0.458 406 F N -0.027 119.786 119.950 -0.228 0.000 2.399 406 F HA 0.355 4.885 4.527 0.005 0.000 0.342 406 F C 1.493 177.190 175.800 -0.171 0.000 1.106 406 F CA -0.479 57.405 58.000 -0.192 0.000 1.196 406 F CB 1.074 39.958 39.000 -0.194 0.000 1.163 406 F HN 0.047 nan 8.300 nan 0.000 0.547 407 R N 2.356 122.874 120.500 0.029 0.000 2.202 407 R HA 0.510 4.853 4.340 0.005 0.000 0.334 407 R C 0.053 176.332 176.300 -0.035 0.000 1.036 407 R CA 0.096 56.179 56.100 -0.028 0.000 0.878 407 R CB 0.459 30.723 30.300 -0.059 0.000 1.067 407 R HN 0.907 nan 8.270 nan 0.000 0.457 408 A N 4.349 127.138 122.820 -0.051 0.000 2.560 408 A HA -0.215 4.109 4.320 0.005 0.000 0.299 408 A C 0.925 178.451 177.584 -0.098 0.000 1.484 408 A CA 0.683 52.678 52.037 -0.070 0.000 0.749 408 A CB -1.603 17.354 19.000 -0.073 0.000 1.072 408 A HN 0.882 nan 8.150 nan 0.000 0.426 409 L N -0.367 120.767 121.223 -0.148 0.000 1.963 409 L HA -0.200 4.143 4.340 0.005 0.000 0.220 409 L C 2.176 178.945 176.870 -0.168 0.000 1.076 409 L CA 3.180 57.869 54.840 -0.251 0.000 0.772 409 L CB -0.692 41.092 42.059 -0.459 0.000 0.892 409 L HN 0.621 nan 8.230 nan 0.000 0.435 410 Y N -0.380 119.831 120.300 -0.148 0.000 2.200 410 Y HA -0.050 4.503 4.550 0.005 0.000 0.290 410 Y C -0.120 175.739 175.900 -0.068 0.000 1.137 410 Y CA 0.782 58.800 58.100 -0.137 0.000 1.163 410 Y CB -2.504 35.805 38.460 -0.253 0.000 0.988 410 Y HN 0.325 nan 8.280 nan 0.000 0.518 411 P HA -0.159 nan 4.420 nan 0.000 0.216 411 P C 1.989 179.235 177.300 -0.090 0.000 1.153 411 P CA 2.584 65.667 63.100 -0.028 0.000 0.848 411 P CB -0.151 31.505 31.700 -0.073 0.000 0.787 412 S N -0.616 115.021 115.700 -0.104 0.000 2.359 412 S HA -0.190 4.284 4.470 0.005 0.000 0.224 412 S C 1.994 176.473 174.600 -0.202 0.000 1.035 412 S CA 1.358 59.459 58.200 -0.165 0.000 1.018 412 S CB -1.739 61.358 63.200 -0.172 0.000 0.876 412 S HN 0.041 nan 8.310 nan 0.000 0.448 413 I N 1.405 121.899 120.570 -0.127 0.000 2.226 413 I HA -0.117 4.056 4.170 0.005 0.000 0.245 413 I C 2.475 178.508 176.117 -0.140 0.000 1.100 413 I CA 1.340 62.578 61.300 -0.104 0.000 1.374 413 I CB -0.407 37.655 38.000 0.104 0.000 1.057 413 I HN 0.299 nan 8.210 nan 0.000 0.413 414 I N 0.639 121.177 120.570 -0.054 0.000 2.264 414 I HA -0.309 3.865 4.170 0.005 0.000 0.248 414 I C 2.413 178.442 176.117 -0.147 0.000 1.111 414 I CA 1.654 62.925 61.300 -0.047 0.000 1.382 414 I CB -0.210 37.820 38.000 0.049 0.000 1.060 414 I HN 0.188 nan 8.210 nan 0.000 0.418 415 I N 0.250 120.705 120.570 -0.193 0.000 2.162 415 I HA -0.262 3.911 4.170 0.005 0.000 0.238 415 I C 2.756 178.702 176.117 -0.284 0.000 1.076 415 I CA 1.911 63.074 61.300 -0.229 0.000 1.353 415 I CB -0.651 37.209 38.000 -0.235 0.000 1.063 415 I HN 0.282 nan 8.210 nan 0.000 0.408 416 T N -1.149 113.172 114.554 -0.389 0.000 3.051 416 T HA -0.170 4.183 4.350 0.005 0.000 0.269 416 T C 1.315 175.602 174.700 -0.687 0.000 1.127 416 T CA 1.256 63.037 62.100 -0.532 0.000 1.107 416 T CB -0.316 68.169 68.868 -0.638 0.000 0.898 416 T HN 0.360 nan 8.240 nan 0.000 0.517 417 H N 0.728 119.559 119.070 -0.398 0.000 2.581 417 H HA 0.375 4.934 4.556 0.005 0.000 0.275 417 H C 0.860 176.011 175.328 -0.295 0.000 1.126 417 H CA -0.407 55.359 56.048 -0.470 0.000 1.097 417 H CB -0.515 28.565 29.762 -1.136 0.000 1.626 417 H HN 0.518 nan 8.280 nan 0.000 0.565 418 N N 1.159 119.775 118.700 -0.140 0.000 2.708 418 N HA -0.184 4.559 4.740 0.005 0.000 0.251 418 N C -0.612 174.861 175.510 -0.061 0.000 1.017 418 N CA -0.122 52.894 53.050 -0.056 0.000 0.742 418 N CB -0.439 38.068 38.487 0.033 0.000 0.943 418 N HN -0.037 nan 8.380 nan 0.000 0.539 419 V N 1.252 121.008 119.914 -0.263 0.000 2.403 419 V HA 0.246 4.369 4.120 0.005 0.000 0.265 419 V C 0.488 176.589 176.094 0.011 0.000 1.034 419 V CA 0.482 62.481 62.300 -0.501 0.000 1.036 419 V CB 1.060 32.551 31.823 -0.554 0.000 1.032 419 V HN 0.350 nan 8.190 nan 0.000 0.478 420 S N 5.504 121.337 115.700 0.220 0.000 2.565 420 S HA 0.547 5.020 4.470 0.005 0.000 0.269 420 S C -2.317 172.484 174.600 0.334 0.000 1.153 420 S CA -0.951 57.450 58.200 0.335 0.000 0.835 420 S CB 2.335 65.720 63.200 0.309 0.000 1.122 420 S HN 0.356 nan 8.310 nan 0.000 0.462 421 P HA -0.082 nan 4.420 nan 0.000 0.215 421 P C 0.513 177.940 177.300 0.211 0.000 1.153 421 P CA 1.470 64.722 63.100 0.253 0.000 0.853 421 P CB -0.147 31.753 31.700 0.333 0.000 0.788 422 D N -1.775 118.766 120.400 0.234 0.000 2.363 422 D HA -0.078 4.565 4.640 0.005 0.000 0.226 422 D C 1.012 177.406 176.300 0.157 0.000 1.020 422 D CA 1.115 55.214 54.000 0.165 0.000 0.892 422 D CB -1.322 39.568 40.800 0.149 0.000 0.900 422 D HN 0.223 nan 8.370 nan 0.000 0.531 423 T N -3.019 111.660 114.554 0.208 0.000 3.040 423 T HA 0.192 4.546 4.350 0.005 0.000 0.266 423 T C 0.454 175.271 174.700 0.195 0.000 1.005 423 T CA -0.691 61.535 62.100 0.210 0.000 0.906 423 T CB -0.369 68.660 68.868 0.269 0.000 1.082 423 T HN 0.100 nan 8.240 nan 0.000 0.531 424 L N 3.163 124.461 121.223 0.124 0.000 2.385 424 L HA 0.401 4.744 4.340 0.005 0.000 0.281 424 L C -0.237 176.574 176.870 -0.099 0.000 1.106 424 L CA 0.523 55.277 54.840 -0.144 0.000 0.856 424 L CB -0.712 41.281 42.059 -0.109 0.000 1.186 424 L HN 0.218 nan 8.230 nan 0.000 0.453 425 N N 3.011 121.637 118.700 -0.122 0.000 2.747 425 N HA -0.229 4.514 4.740 0.005 0.000 0.249 425 N C -0.241 175.325 175.510 0.093 0.000 1.107 425 N CA 0.983 54.029 53.050 -0.008 0.000 0.707 425 N CB -1.486 36.974 38.487 -0.045 0.000 1.054 425 N HN 0.575 nan 8.380 nan 0.000 0.555 426 L N 0.339 121.656 121.223 0.157 0.000 2.474 426 L HA 0.126 4.469 4.340 0.005 0.000 0.259 426 L C 1.168 178.178 176.870 0.233 0.000 1.232 426 L CA 0.423 55.350 54.840 0.145 0.000 0.821 426 L CB 0.396 42.514 42.059 0.099 0.000 1.108 426 L HN 0.111 nan 8.230 nan 0.000 0.495 427 E N -0.503 119.798 120.200 0.169 0.000 2.281 427 E HA 0.372 4.725 4.350 0.005 0.000 0.262 427 E C -0.042 176.664 176.600 0.177 0.000 0.933 427 E CA -0.318 56.202 56.400 0.200 0.000 0.809 427 E CB 1.633 31.398 29.700 0.107 0.000 1.242 427 E HN 0.756 nan 8.360 nan 0.000 0.418 428 G N 0.963 109.884 108.800 0.202 0.000 2.350 428 G HA2 -0.261 3.702 3.960 0.005 0.000 0.298 428 G HA3 -0.261 3.702 3.960 0.005 0.000 0.298 428 G C -0.264 174.681 174.900 0.075 0.000 1.037 428 G CA -0.045 45.134 45.100 0.131 0.000 1.074 428 G HN 0.395 nan 8.290 nan 0.000 0.511 429 c N 0.009 118.641 118.600 0.053 0.000 2.411 429 c HA 0.536 5.109 4.570 0.005 0.000 0.330 429 c C 1.910 175.941 174.090 -0.098 0.000 1.224 429 c CA -0.307 55.891 56.329 -0.218 0.000 1.770 429 c CB 1.756 43.772 42.510 -0.824 0.000 2.297 429 c HN 0.743 nan 8.230 nan 0.000 0.507 430 K N 1.633 121.987 120.400 -0.077 0.000 2.209 430 K HA -0.048 4.275 4.320 0.005 0.000 0.204 430 K C 0.072 176.683 176.600 0.017 0.000 1.048 430 K CA 1.441 57.725 56.287 -0.006 0.000 0.940 430 K CB 0.046 32.539 32.500 -0.010 0.000 0.729 430 K HN 0.793 nan 8.250 nan 0.000 0.451 431 N N -1.614 117.045 118.700 -0.068 0.000 2.405 431 N HA 0.271 5.014 4.740 0.005 0.000 0.274 431 N C -1.920 173.545 175.510 -0.075 0.000 1.170 431 N CA -0.773 52.292 53.050 0.025 0.000 0.848 431 N CB 1.499 40.007 38.487 0.034 0.000 1.629 431 N HN -0.115 nan 8.380 nan 0.000 0.481 432 Y N -0.298 120.066 120.300 0.106 0.000 2.609 432 Y HA 0.469 5.022 4.550 0.005 0.000 0.342 432 Y C -0.888 175.134 175.900 0.204 0.000 1.058 432 Y CA -0.812 57.379 58.100 0.152 0.000 1.055 432 Y CB 1.679 40.214 38.460 0.125 0.000 1.292 432 Y HN 0.352 nan 8.280 nan 0.000 0.476 433 D N 1.395 122.092 120.400 0.495 0.000 2.362 433 D HA 0.557 5.200 4.640 0.005 0.000 0.247 433 D C -0.975 175.697 176.300 0.619 0.000 1.050 433 D CA -0.214 54.095 54.000 0.514 0.000 0.839 433 D CB 1.893 42.996 40.800 0.506 0.000 1.283 433 D HN 0.347 nan 8.370 nan 0.000 0.477 434 I N 1.380 122.240 120.570 0.483 0.000 2.389 434 I HA 0.427 4.601 4.170 0.005 0.000 0.288 434 I C 0.318 176.353 176.117 -0.138 0.000 0.999 434 I CA -1.085 60.347 61.300 0.221 0.000 1.129 434 I CB 1.799 39.837 38.000 0.065 0.000 1.288 434 I HN 0.312 nan 8.210 nan 0.000 0.444 435 A N 8.084 130.645 122.820 -0.432 0.000 2.522 435 A HA 0.265 4.588 4.320 0.005 0.000 0.256 435 A C -1.579 175.562 177.584 -0.738 0.000 1.086 435 A CA -0.851 50.502 52.037 -1.141 0.000 0.763 435 A CB -0.261 18.418 19.000 -0.535 0.000 1.024 435 A HN 0.580 nan 8.150 nan 0.000 0.502 436 P HA -0.257 nan 4.420 nan 0.000 0.219 436 P C 1.126 178.242 177.300 -0.305 0.000 1.159 436 P CA 2.015 64.826 63.100 -0.481 0.000 0.944 436 P CB 0.251 31.657 31.700 -0.491 0.000 0.792 437 Q N -1.824 117.812 119.800 -0.273 0.000 2.387 437 Q HA 0.012 4.355 4.340 0.005 0.000 0.212 437 Q C 1.893 177.771 176.000 -0.203 0.000 0.925 437 Q CA 0.752 56.444 55.803 -0.186 0.000 0.901 437 Q CB -0.928 27.737 28.738 -0.121 0.000 1.020 437 Q HN 0.168 nan 8.270 nan 0.000 0.545 438 V N -2.159 117.615 119.914 -0.234 0.000 3.444 438 V HA 0.249 4.372 4.120 0.005 0.000 0.271 438 V C 1.340 177.130 176.094 -0.506 0.000 1.188 438 V CA 0.896 63.004 62.300 -0.320 0.000 1.168 438 V CB -1.256 30.430 31.823 -0.229 0.000 0.810 438 V HN 0.410 nan 8.190 nan 0.000 0.500 439 G N 0.384 108.962 108.800 -0.369 0.000 2.244 439 G HA2 -0.306 3.658 3.960 0.005 0.000 0.274 439 G HA3 -0.306 3.658 3.960 0.005 0.000 0.274 439 G C 0.181 174.893 174.900 -0.312 0.000 1.002 439 G CA 0.844 45.754 45.100 -0.317 0.000 0.740 439 G HN 0.749 nan 8.290 nan 0.000 0.516 440 H N 0.283 119.260 119.070 -0.154 0.000 2.871 440 H HA 0.251 4.810 4.556 0.005 0.000 0.355 440 H C 0.826 176.009 175.328 -0.243 0.000 1.092 440 H CA 0.418 56.343 56.048 -0.206 0.000 1.420 440 H CB 0.667 30.320 29.762 -0.181 0.000 1.400 440 H HN 0.263 nan 8.280 nan 0.000 0.604 441 K N 2.496 122.752 120.400 -0.239 0.000 2.159 441 K HA 0.346 4.669 4.320 0.005 0.000 0.266 441 K C -0.881 175.504 176.600 -0.359 0.000 0.975 441 K CA -0.447 55.753 56.287 -0.144 0.000 0.865 441 K CB 1.020 33.431 32.500 -0.149 0.000 1.087 441 K HN 0.286 nan 8.250 nan 0.000 0.446 442 F N 1.191 121.387 119.950 0.409 0.000 2.536 442 F HA 0.189 4.719 4.527 0.006 0.000 0.322 442 F C 0.197 176.142 175.800 0.242 0.000 1.144 442 F CA -0.905 57.284 58.000 0.315 0.000 0.924 442 F CB 1.119 40.295 39.000 0.294 0.000 1.181 442 F HN 0.433 nan 8.300 nan 0.000 0.438 443 c N 4.580 123.299 118.600 0.198 0.000 2.634 443 c HA 0.167 4.741 4.570 0.005 0.000 0.418 443 c C 1.325 175.409 174.090 -0.010 0.000 1.373 443 c CA -0.117 56.126 56.329 -0.142 0.000 1.756 443 c CB -0.192 42.239 42.510 -0.132 0.000 2.589 443 c HN 0.781 nan 8.230 nan 0.000 0.602 444 K N 3.182 123.535 120.400 -0.077 0.000 2.358 444 K HA 0.092 4.415 4.320 0.005 0.000 0.200 444 K C 1.141 177.715 176.600 -0.043 0.000 1.030 444 K CA 0.221 56.500 56.287 -0.014 0.000 1.097 444 K CB 0.077 32.588 32.500 0.018 0.000 0.862 444 K HN 0.705 nan 8.250 nan 0.000 0.534 445 D N 1.310 121.664 120.400 -0.077 0.000 2.084 445 D HA -0.093 4.551 4.640 0.005 0.000 0.194 445 D C 1.037 177.317 176.300 -0.033 0.000 0.990 445 D CA 1.037 55.002 54.000 -0.060 0.000 0.826 445 D CB 0.182 40.935 40.800 -0.079 0.000 0.971 445 D HN 0.214 nan 8.370 nan 0.000 0.453 446 I N -1.835 118.722 120.570 -0.021 0.000 2.465 446 I HA 0.455 4.628 4.170 0.005 0.000 0.291 446 I C -2.952 173.168 176.117 0.005 0.000 1.014 446 I CA -2.967 58.330 61.300 -0.005 0.000 1.093 446 I CB 1.237 39.241 38.000 0.007 0.000 1.267 446 I HN -0.333 nan 8.210 nan 0.000 0.431 447 P HA 0.139 nan 4.420 nan 0.000 0.261 447 P C 0.532 177.846 177.300 0.024 0.000 1.183 447 P CA 0.478 63.568 63.100 -0.017 0.000 0.761 447 P CB 0.408 32.076 31.700 -0.054 0.000 0.785 448 G N 2.468 111.292 108.800 0.042 0.000 2.614 448 G HA2 -0.042 3.921 3.960 0.005 0.000 0.239 448 G HA3 -0.042 3.921 3.960 0.005 0.000 0.239 448 G C 0.558 175.527 174.900 0.115 0.000 1.240 448 G CA -0.424 44.741 45.100 0.108 0.000 0.842 448 G HN 0.413 nan 8.290 nan 0.000 0.584 449 F N 1.477 121.441 119.950 0.023 0.000 2.025 449 F HA -0.191 4.340 4.527 0.005 0.000 0.297 449 F C 2.417 178.183 175.800 -0.058 0.000 1.132 449 F CA 1.837 59.823 58.000 -0.024 0.000 1.191 449 F CB -0.343 38.639 39.000 -0.030 0.000 0.963 449 F HN 0.331 nan 8.300 nan 0.000 0.481 450 I N 0.245 120.683 120.570 -0.221 0.000 2.179 450 I HA -0.212 3.961 4.170 0.005 0.000 0.242 450 I C -0.570 175.381 176.117 -0.277 0.000 1.088 450 I CA 1.304 62.406 61.300 -0.330 0.000 1.357 450 I CB -1.765 36.223 38.000 -0.020 0.000 1.051 450 I HN 0.140 nan 8.210 nan 0.000 0.409 451 P HA -0.166 nan 4.420 nan 0.000 0.218 451 P C 1.889 179.039 177.300 -0.250 0.000 1.148 451 P CA 1.434 64.425 63.100 -0.182 0.000 0.822 451 P CB 0.052 31.692 31.700 -0.100 0.000 0.784 452 S N -0.860 114.706 115.700 -0.223 0.000 2.348 452 S HA -0.142 4.331 4.470 0.005 0.000 0.221 452 S C 1.800 176.212 174.600 -0.313 0.000 1.033 452 S CA 1.218 59.260 58.200 -0.264 0.000 1.010 452 S CB -1.073 62.056 63.200 -0.117 0.000 0.891 452 S HN -0.021 nan 8.310 nan 0.000 0.442 453 L N 0.720 121.789 121.223 -0.256 0.000 2.083 453 L HA -0.072 4.271 4.340 0.005 0.000 0.209 453 L C 2.484 179.239 176.870 -0.192 0.000 1.083 453 L CA 0.720 55.472 54.840 -0.147 0.000 0.752 453 L CB -0.501 41.420 42.059 -0.231 0.000 0.899 453 L HN 0.343 nan 8.230 nan 0.000 0.433 454 L N 0.236 121.219 121.223 -0.399 0.000 2.109 454 L HA -0.002 4.341 4.340 0.005 0.000 0.207 454 L C 2.381 179.055 176.870 -0.326 0.000 1.086 454 L CA 1.896 56.431 54.840 -0.508 0.000 0.760 454 L CB -1.203 40.449 42.059 -0.678 0.000 0.910 454 L HN 0.119 nan 8.230 nan 0.000 0.437 455 G N -1.590 107.016 108.800 -0.324 0.000 2.421 455 G HA2 -0.282 3.681 3.960 0.005 0.000 0.216 455 G HA3 -0.282 3.681 3.960 0.005 0.000 0.216 455 G C 1.488 176.249 174.900 -0.233 0.000 1.171 455 G CA 0.837 45.754 45.100 -0.304 0.000 0.775 455 G HN 0.501 nan 8.290 nan 0.000 0.543 456 H N 0.283 119.280 119.070 -0.122 0.000 2.387 456 H HA 0.076 4.635 4.556 0.005 0.000 0.299 456 H C 2.742 178.025 175.328 -0.074 0.000 1.090 456 H CA 0.809 56.808 56.048 -0.082 0.000 1.332 456 H CB -0.374 29.353 29.762 -0.058 0.000 1.386 456 H HN 0.254 nan 8.280 nan 0.000 0.516 457 L N 0.162 121.397 121.223 0.020 0.000 2.083 457 L HA -0.168 4.176 4.340 0.005 0.000 0.209 457 L C 2.528 179.359 176.870 -0.065 0.000 1.083 457 L CA 0.779 55.597 54.840 -0.036 0.000 0.752 457 L CB -0.285 41.698 42.059 -0.127 0.000 0.899 457 L HN 0.192 nan 8.230 nan 0.000 0.433 458 L N -0.926 120.238 121.223 -0.098 0.000 2.131 458 L HA -0.141 4.202 4.340 0.005 0.000 0.206 458 L C 2.462 179.292 176.870 -0.066 0.000 1.087 458 L CA 1.018 55.801 54.840 -0.095 0.000 0.767 458 L CB -0.421 41.563 42.059 -0.126 0.000 0.917 458 L HN 0.301 nan 8.230 nan 0.000 0.441 459 E N 0.169 120.339 120.200 -0.049 0.000 2.051 459 E HA -0.277 4.076 4.350 0.005 0.000 0.192 459 E C 1.952 178.542 176.600 -0.017 0.000 0.991 459 E CA 1.180 57.563 56.400 -0.028 0.000 0.799 459 E CB -0.012 29.691 29.700 0.004 0.000 0.748 459 E HN 0.294 nan 8.360 nan 0.000 0.449 460 E N 1.150 121.349 120.200 -0.002 0.000 2.209 460 E HA -0.189 4.164 4.350 0.005 0.000 0.196 460 E C 1.940 178.530 176.600 -0.017 0.000 0.993 460 E CA 0.997 57.394 56.400 -0.004 0.000 0.819 460 E CB 0.017 29.721 29.700 0.008 0.000 0.745 460 E HN 0.069 nan 8.360 nan 0.000 0.477 461 R N -0.441 120.042 120.500 -0.029 0.000 2.062 461 R HA -0.090 4.253 4.340 0.005 0.000 0.229 461 R C 2.154 178.432 176.300 -0.036 0.000 1.128 461 R CA 1.149 57.228 56.100 -0.035 0.000 0.960 461 R CB -0.042 30.229 30.300 -0.047 0.000 0.855 461 R HN 0.184 nan 8.270 nan 0.000 0.432 462 Q N 0.808 120.584 119.800 -0.040 0.000 2.096 462 Q HA -0.185 4.158 4.340 0.005 0.000 0.204 462 Q C 1.942 177.922 176.000 -0.033 0.000 0.982 462 Q CA 1.513 57.291 55.803 -0.041 0.000 0.850 462 Q CB -0.094 28.616 28.738 -0.046 0.000 0.901 462 Q HN 0.089 nan 8.270 nan 0.000 0.422 463 K N 0.521 120.905 120.400 -0.027 0.000 2.034 463 K HA -0.153 4.170 4.320 0.005 0.000 0.214 463 K C 2.039 178.626 176.600 -0.021 0.000 1.051 463 K CA 1.161 57.435 56.287 -0.022 0.000 0.931 463 K CB -0.552 31.938 32.500 -0.016 0.000 0.715 463 K HN 0.149 nan 8.250 nan 0.000 0.446 464 I N 1.097 121.655 120.570 -0.020 0.000 2.052 464 I HA -0.331 3.842 4.170 0.005 0.000 0.235 464 I C 1.936 178.038 176.117 -0.025 0.000 1.046 464 I CA 1.638 62.927 61.300 -0.018 0.000 1.308 464 I CB -1.060 36.930 38.000 -0.017 0.000 1.031 464 I HN 0.241 nan 8.210 nan 0.000 0.395 465 K N -0.019 120.362 120.400 -0.032 0.000 2.228 465 K HA -0.201 4.122 4.320 0.005 0.000 0.205 465 K C 2.060 178.640 176.600 -0.034 0.000 1.045 465 K CA 1.972 58.237 56.287 -0.038 0.000 0.931 465 K CB -0.211 32.263 32.500 -0.043 0.000 0.727 465 K HN 0.421 nan 8.250 nan 0.000 0.458 466 T N 0.675 115.211 114.554 -0.031 0.000 2.706 466 T HA -0.078 4.275 4.350 0.005 0.000 0.255 466 T C 1.079 175.765 174.700 -0.024 0.000 1.048 466 T CA 0.584 62.667 62.100 -0.028 0.000 1.153 466 T CB 0.061 68.913 68.868 -0.027 0.000 0.865 466 T HN 0.211 nan 8.240 nan 0.000 0.414 470 E N 1.007 121.195 120.200 -0.021 0.000 2.045 470 E HA 0.168 4.521 4.350 0.005 0.000 0.195 470 E C 1.591 178.182 176.600 -0.014 0.000 0.953 470 E CA 1.304 57.694 56.400 -0.017 0.000 0.859 470 E CB -1.281 28.410 29.700 -0.016 0.000 0.854 470 E HN 1.148 nan 8.360 nan 0.000 0.471 471 T N -2.846 111.701 114.554 -0.012 0.000 2.848 471 T HA 0.317 4.670 4.350 0.005 0.000 0.340 471 T C 0.754 175.449 174.700 -0.008 0.000 1.091 471 T CA 1.030 63.125 62.100 -0.008 0.000 1.123 471 T CB 0.600 69.465 68.868 -0.005 0.000 1.042 471 T HN 0.905 nan 8.240 nan 0.000 0.544 472 Q N -0.037 119.760 119.800 -0.005 0.000 2.165 472 Q HA 0.239 4.582 4.340 0.005 0.000 0.245 472 Q C 0.252 176.251 176.000 -0.001 0.000 0.841 472 Q CA -0.096 55.704 55.803 -0.005 0.000 1.078 472 Q CB 0.116 28.851 28.738 -0.005 0.000 1.169 472 Q HN 0.888 nan 8.270 nan 0.000 0.475 473 D N 0.458 120.858 120.400 0.001 0.000 2.518 473 D HA 0.229 4.872 4.640 0.005 0.000 0.230 473 D C -1.932 174.372 176.300 0.007 0.000 1.138 473 D CA -1.940 52.064 54.000 0.005 0.000 0.964 473 D CB 1.587 42.392 40.800 0.008 0.000 1.011 473 D HN 0.033 nan 8.370 nan 0.000 0.517 474 P HA -0.192 nan 4.420 nan 0.000 0.219 474 P C 1.615 178.925 177.300 0.016 0.000 1.151 474 P CA 1.076 64.179 63.100 0.006 0.000 0.850 474 P CB 0.321 32.025 31.700 0.006 0.000 0.784 475 I N -1.112 119.472 120.570 0.023 0.000 2.252 475 I HA -0.211 3.963 4.170 0.005 0.000 0.245 475 I C 2.519 178.661 176.117 0.042 0.000 1.102 475 I CA 1.385 62.707 61.300 0.036 0.000 1.385 475 I CB -0.456 37.563 38.000 0.032 0.000 1.064 475 I HN 0.049 nan 8.210 nan 0.000 0.414 476 E N 1.766 121.983 120.200 0.029 0.000 2.028 476 E HA -0.283 4.070 4.350 0.005 0.000 0.190 476 E C 2.155 178.770 176.600 0.025 0.000 0.984 476 E CA 1.082 57.499 56.400 0.028 0.000 0.800 476 E CB -0.051 29.660 29.700 0.017 0.000 0.758 476 E HN 0.236 nan 8.360 nan 0.000 0.448 477 K N 0.073 120.479 120.400 0.010 0.000 2.589 477 K HA -0.135 4.189 4.320 0.005 0.000 0.195 477 K C 1.508 178.099 176.600 -0.015 0.000 1.042 477 K CA 0.685 56.968 56.287 -0.006 0.000 0.940 477 K CB 0.102 32.594 32.500 -0.013 0.000 0.776 477 K HN 0.218 nan 8.250 nan 0.000 0.487 478 I N 0.181 120.761 120.570 0.016 0.000 3.194 478 I HA -0.103 4.070 4.170 0.005 0.000 0.271 478 I C 1.980 178.180 176.117 0.137 0.000 1.150 478 I CA 0.395 61.710 61.300 0.025 0.000 1.440 478 I CB -0.698 37.350 38.000 0.080 0.000 1.276 478 I HN 0.225 nan 8.210 nan 0.000 0.457 479 L N 1.480 122.809 121.223 0.176 0.000 2.042 479 L HA -0.223 4.120 4.340 0.005 0.000 0.210 479 L C 2.259 179.236 176.870 0.179 0.000 1.076 479 L CA 1.678 56.651 54.840 0.222 0.000 0.749 479 L CB -0.088 42.031 42.059 0.100 0.000 0.893 479 L HN 0.241 nan 8.230 nan 0.000 0.432 480 L N -3.132 118.141 121.223 0.083 0.000 2.492 480 L HA 0.029 4.372 4.340 0.005 0.000 0.223 480 L C 1.841 178.717 176.870 0.010 0.000 1.132 480 L CA 1.353 56.220 54.840 0.045 0.000 0.850 480 L CB -1.306 40.764 42.059 0.018 0.000 0.966 480 L HN 0.114 nan 8.230 nan 0.000 0.454 481 D N -0.899 119.477 120.400 -0.040 0.000 2.224 481 D HA -0.205 4.439 4.640 0.005 0.000 0.205 481 D C 1.867 178.067 176.300 -0.168 0.000 0.965 481 D CA 1.212 55.126 54.000 -0.143 0.000 0.852 481 D CB -0.062 40.587 40.800 -0.252 0.000 0.947 481 D HN 0.401 nan 8.370 nan 0.000 0.494 482 Y N 0.484 120.764 120.300 -0.033 0.000 2.243 482 Y HA 0.150 4.702 4.550 0.003 0.000 0.293 482 Y C 2.465 178.349 175.900 -0.027 0.000 1.124 482 Y CA 0.922 59.002 58.100 -0.033 0.000 1.159 482 Y CB -0.105 38.335 38.460 -0.033 0.000 1.008 482 Y HN -0.108 nan 8.280 nan 0.000 0.527 483 R N 0.092 120.674 120.500 0.137 0.000 2.148 483 R HA -0.191 4.152 4.340 0.005 0.000 0.227 483 R C 2.089 178.407 176.300 0.029 0.000 1.103 483 R CA 1.559 57.700 56.100 0.068 0.000 0.983 483 R CB -0.206 30.123 30.300 0.049 0.000 0.874 483 R HN 0.480 nan 8.270 nan 0.000 0.451 484 Q N 0.495 120.300 119.800 0.009 0.000 2.212 484 Q HA -0.018 4.325 4.340 0.005 0.000 0.199 484 Q C 1.429 177.417 176.000 -0.020 0.000 0.950 484 Q CA 1.172 56.965 55.803 -0.017 0.000 0.863 484 Q CB 0.047 28.765 28.738 -0.033 0.000 0.944 484 Q HN 0.065 nan 8.270 nan 0.000 0.465 485 K N 0.463 120.854 120.400 -0.014 0.000 2.103 485 K HA 0.068 4.391 4.320 0.005 0.000 0.204 485 K C 2.141 178.750 176.600 0.014 0.000 1.052 485 K CA 0.990 57.271 56.287 -0.010 0.000 0.945 485 K CB -0.190 32.298 32.500 -0.020 0.000 0.722 485 K HN 0.343 nan 8.250 nan 0.000 0.443 486 A N 1.566 124.405 122.820 0.033 0.000 1.902 486 A HA -0.137 4.186 4.320 0.005 0.000 0.217 486 A C 2.063 179.638 177.584 -0.015 0.000 1.181 486 A CA 1.206 53.257 52.037 0.024 0.000 0.623 486 A CB -0.523 18.497 19.000 0.032 0.000 0.818 486 A HN 0.159 nan 8.150 nan 0.000 0.443 487 I N -0.592 119.962 120.570 -0.027 0.000 2.226 487 I HA -0.261 3.913 4.170 0.005 0.000 0.245 487 I C 2.535 178.622 176.117 -0.049 0.000 1.100 487 I CA 1.828 63.094 61.300 -0.057 0.000 1.374 487 I CB -0.314 37.654 38.000 -0.053 0.000 1.057 487 I HN 0.411 nan 8.210 nan 0.000 0.413 488 K N 1.163 121.544 120.400 -0.031 0.000 2.009 488 K HA -0.260 4.063 4.320 0.005 0.000 0.210 488 K C 2.232 178.832 176.600 -0.001 0.000 1.049 488 K CA 1.701 57.975 56.287 -0.022 0.000 0.929 488 K CB -0.209 32.280 32.500 -0.019 0.000 0.714 488 K HN 0.098 nan 8.250 nan 0.000 0.440 489 L N 1.342 122.569 121.223 0.007 0.000 1.989 489 L HA -0.154 4.189 4.340 0.005 0.000 0.211 489 L C 2.151 179.035 176.870 0.024 0.000 1.071 489 L CA 1.548 56.403 54.840 0.024 0.000 0.749 489 L CB -0.960 41.117 42.059 0.030 0.000 0.890 489 L HN 0.332 nan 8.230 nan 0.000 0.431 490 L N 0.050 121.268 121.223 -0.008 0.000 2.012 490 L HA -0.138 4.205 4.340 0.005 0.000 0.210 490 L C 2.522 179.460 176.870 0.114 0.000 1.073 490 L CA 2.246 57.075 54.840 -0.019 0.000 0.748 490 L CB -1.205 40.771 42.059 -0.138 0.000 0.891 490 L HN 0.350 nan 8.230 nan 0.000 0.431 491 A N -0.649 122.209 122.820 0.064 0.000 1.902 491 A HA -0.251 4.072 4.320 0.005 0.000 0.217 491 A C 2.069 179.756 177.584 0.171 0.000 1.181 491 A CA 2.014 54.091 52.037 0.067 0.000 0.623 491 A CB -1.060 17.881 19.000 -0.097 0.000 0.818 491 A HN 0.689 nan 8.150 nan 0.000 0.443 492 N N -0.036 118.734 118.700 0.117 0.000 2.585 492 N HA -0.061 4.683 4.740 0.005 0.000 0.188 492 N C 1.209 176.845 175.510 0.210 0.000 1.102 492 N CA 0.802 53.943 53.050 0.151 0.000 0.920 492 N CB -0.022 38.527 38.487 0.103 0.000 0.963 492 N HN 0.403 nan 8.380 nan 0.000 0.447 493 S N -0.401 115.415 115.700 0.193 0.000 2.503 493 S HA 0.115 4.588 4.470 0.005 0.000 0.217 493 S C 1.097 175.764 174.600 0.112 0.000 0.999 493 S CA -0.003 58.271 58.200 0.123 0.000 0.914 493 S CB 0.032 63.235 63.200 0.004 0.000 0.782 493 S HN 0.259 nan 8.310 nan 0.000 0.520 494 F N 0.788 120.736 119.950 -0.004 0.000 2.186 494 F HA -0.053 4.476 4.527 0.005 0.000 0.299 494 F C 2.122 177.921 175.800 -0.001 0.000 1.090 494 F CA 0.771 58.715 58.000 -0.093 0.000 1.307 494 F CB -0.737 38.147 39.000 -0.194 0.000 1.019 494 F HN 0.242 nan 8.300 nan 0.000 0.489 495 Y N 0.868 121.288 120.300 0.200 0.000 2.053 495 Y HA -0.204 4.349 4.550 0.005 0.000 0.277 495 Y C 2.504 178.510 175.900 0.177 0.000 1.159 495 Y CA 1.718 59.926 58.100 0.180 0.000 1.125 495 Y CB -1.105 37.443 38.460 0.147 0.000 0.969 495 Y HN 0.002 nan 8.280 nan 0.000 0.492 496 G N -1.586 107.245 108.800 0.053 0.000 2.443 496 G HA2 -0.335 3.628 3.960 0.005 0.000 0.219 496 G HA3 -0.335 3.628 3.960 0.005 0.000 0.219 496 G C 1.612 176.527 174.900 0.025 0.000 1.131 496 G CA 0.793 45.846 45.100 -0.079 0.000 0.775 496 G HN 0.637 nan 8.290 nan 0.000 0.547 497 Y N 0.152 120.416 120.300 -0.059 0.000 2.181 497 Y HA -0.163 4.390 4.550 0.006 0.000 0.288 497 Y C 2.499 178.485 175.900 0.144 0.000 1.146 497 Y CA 1.282 59.377 58.100 -0.009 0.000 1.164 497 Y CB -0.166 38.175 38.460 -0.198 0.000 0.982 497 Y HN 0.194 nan 8.280 nan 0.000 0.515 498 Y N 0.153 120.594 120.300 0.235 0.000 2.228 498 Y HA -0.167 4.387 4.550 0.006 0.000 0.285 498 Y C 2.487 178.307 175.900 -0.133 0.000 1.178 498 Y CA 1.398 59.549 58.100 0.086 0.000 1.202 498 Y CB -0.982 37.503 38.460 0.042 0.000 0.974 498 Y HN 0.267 nan 8.280 nan 0.000 0.527 499 G N -3.101 105.743 108.800 0.073 0.000 3.159 499 G HA2 -0.092 3.871 3.960 0.005 0.000 0.232 499 G HA3 -0.092 3.871 3.960 0.005 0.000 0.232 499 G C -0.290 174.735 174.900 0.207 0.000 1.116 499 G CA -0.235 44.908 45.100 0.072 0.000 0.767 499 G HN 0.214 nan 8.290 nan 0.000 0.547 500 Y N 2.720 123.012 120.300 -0.014 0.000 2.713 500 Y HA 0.337 4.890 4.550 0.006 0.000 0.341 500 Y C 1.481 177.367 175.900 -0.023 0.000 1.167 500 Y CA -1.062 56.987 58.100 -0.084 0.000 1.503 500 Y CB 0.752 39.073 38.460 -0.231 0.000 1.199 500 Y HN 0.098 nan 8.280 nan 0.000 0.525 501 A N 6.252 128.955 122.820 -0.194 0.000 1.927 501 A HA -0.246 4.077 4.320 0.005 0.000 0.220 501 A C 1.790 179.086 177.584 -0.480 0.000 1.185 501 A CA 2.072 53.920 52.037 -0.315 0.000 0.639 501 A CB -0.374 18.543 19.000 -0.137 0.000 0.820 501 A HN 0.794 nan 8.150 nan 0.000 0.451 502 K N -0.259 119.559 120.400 -0.970 0.000 2.520 502 K HA 0.442 4.765 4.320 0.005 0.000 0.205 502 K C 0.139 176.284 176.600 -0.758 0.000 1.035 502 K CA 0.244 56.027 56.287 -0.840 0.000 1.188 502 K CB 0.031 32.060 32.500 -0.785 0.000 0.894 502 K HN 0.413 nan 8.250 nan 0.000 0.497 503 A N 1.258 123.675 122.820 -0.671 0.000 2.331 503 A HA 0.260 4.583 4.320 0.005 0.000 0.283 503 A C 0.843 178.374 177.584 -0.088 0.000 1.142 503 A CA -0.549 51.289 52.037 -0.332 0.000 0.812 503 A CB 0.631 19.244 19.000 -0.646 0.000 1.074 503 A HN 0.288 nan 8.150 nan 0.000 0.497 504 R N 1.601 122.152 120.500 0.085 0.000 2.057 504 R HA -0.051 4.292 4.340 0.005 0.000 0.229 504 R C 0.440 176.787 176.300 0.079 0.000 1.136 504 R CA 1.279 57.373 56.100 -0.010 0.000 0.952 504 R CB 0.010 30.207 30.300 -0.172 0.000 0.848 504 R HN 0.878 nan 8.270 nan 0.000 0.430 505 W N 1.641 123.178 121.300 0.395 0.000 3.314 505 W HA 0.071 4.735 4.660 0.006 0.000 0.413 505 W C -0.194 176.630 176.519 0.507 0.000 1.007 505 W CA -0.819 56.804 57.345 0.464 0.000 1.881 505 W CB -0.778 29.011 29.460 0.549 0.000 0.928 505 W HN 0.106 nan 8.180 nan 0.000 0.818 506 Y N 0.991 121.470 120.300 0.297 0.000 2.578 506 Y HA 0.086 4.639 4.550 0.005 0.000 0.339 506 Y C 0.166 176.202 175.900 0.226 0.000 1.231 506 Y CA 0.541 58.751 58.100 0.184 0.000 1.461 506 Y CB 0.783 39.247 38.460 0.007 0.000 1.323 506 Y HN 0.022 nan 8.280 nan 0.000 0.590 507 C N 8.191 127.225 119.300 -0.443 0.000 3.146 507 C HA 0.231 4.694 4.460 0.005 0.000 0.382 507 C C 0.632 175.267 174.990 -0.592 0.000 1.060 507 C CA -1.138 57.643 59.018 -0.394 0.000 1.304 507 C CB -0.493 27.148 27.740 -0.164 0.000 1.699 507 C HN 1.130 nan 8.230 nan 0.000 0.532 508 K N 2.365 122.363 120.400 -0.670 0.000 2.152 508 K HA -0.118 4.205 4.320 0.005 0.000 0.206 508 K C 1.569 178.018 176.600 -0.250 0.000 1.048 508 K CA 2.505 58.550 56.287 -0.403 0.000 0.933 508 K CB 0.208 32.606 32.500 -0.170 0.000 0.721 508 K HN 0.830 nan 8.250 nan 0.000 0.447 509 E N -0.350 119.673 120.200 -0.294 0.000 2.077 509 E HA -0.167 4.186 4.350 0.005 0.000 0.193 509 E C 2.104 178.588 176.600 -0.193 0.000 0.989 509 E CA 1.580 57.732 56.400 -0.414 0.000 0.800 509 E CB -0.460 28.806 29.700 -0.723 0.000 0.746 509 E HN 0.338 nan 8.360 nan 0.000 0.452 510 C N 0.741 119.901 119.300 -0.232 0.000 2.413 510 C HA -0.109 4.354 4.460 0.005 0.000 0.276 510 C C 2.796 177.666 174.990 -0.199 0.000 1.236 510 C CA 0.694 59.532 59.018 -0.301 0.000 1.735 510 C CB -1.220 25.878 27.740 -1.069 0.000 2.031 510 C HN 0.536 nan 8.230 nan 0.000 0.474 511 A N 1.061 123.751 122.820 -0.217 0.000 1.859 511 A HA -0.220 4.104 4.320 0.005 0.000 0.217 511 A C 2.111 179.728 177.584 0.056 0.000 1.198 511 A CA 1.998 54.000 52.037 -0.059 0.000 0.629 511 A CB -0.620 18.303 19.000 -0.127 0.000 0.830 511 A HN 0.633 nan 8.150 nan 0.000 0.446 512 E N 0.222 120.446 120.200 0.040 0.000 2.085 512 E HA -0.132 4.221 4.350 0.005 0.000 0.194 512 E C 2.392 179.062 176.600 0.118 0.000 0.994 512 E CA 1.445 57.903 56.400 0.096 0.000 0.801 512 E CB -0.520 29.248 29.700 0.112 0.000 0.743 512 E HN 0.597 nan 8.360 nan 0.000 0.453 513 S N 0.773 116.561 115.700 0.148 0.000 2.356 513 S HA -0.108 4.365 4.470 0.005 0.000 0.223 513 S C 2.333 177.079 174.600 0.244 0.000 1.032 513 S CA 1.060 59.347 58.200 0.144 0.000 1.005 513 S CB -0.290 63.101 63.200 0.318 0.000 0.867 513 S HN 0.053 nan 8.310 nan 0.000 0.449 514 V N 1.866 121.943 119.914 0.272 0.000 2.332 514 V HA -0.208 3.915 4.120 0.005 0.000 0.248 514 V C 2.519 178.729 176.094 0.192 0.000 1.055 514 V CA 2.151 64.618 62.300 0.278 0.000 1.038 514 V CB -1.326 30.620 31.823 0.206 0.000 0.651 514 V HN 0.518 nan 8.190 nan 0.000 0.450 515 T N 0.228 114.876 114.554 0.157 0.000 2.701 515 T HA -0.119 4.234 4.350 0.005 0.000 0.263 515 T C 2.106 176.903 174.700 0.161 0.000 1.040 515 T CA 1.585 63.783 62.100 0.164 0.000 1.147 515 T CB -0.468 68.524 68.868 0.207 0.000 0.865 515 T HN 0.569 nan 8.240 nan 0.000 0.426 516 A N 1.236 124.103 122.820 0.079 0.000 1.883 516 A HA -0.149 4.174 4.320 0.005 0.000 0.217 516 A C 2.209 179.756 177.584 -0.061 0.000 1.186 516 A CA 1.416 53.432 52.037 -0.034 0.000 0.624 516 A CB -1.070 17.824 19.000 -0.176 0.000 0.822 516 A HN 0.594 nan 8.150 nan 0.000 0.444 517 W N -0.077 121.188 121.300 -0.058 0.000 2.338 517 W HA -0.108 4.555 4.660 0.006 0.000 0.304 517 W C 2.537 178.977 176.519 -0.132 0.000 1.212 517 W CA 1.196 58.441 57.345 -0.165 0.000 1.264 517 W CB -1.274 28.163 29.460 -0.039 0.000 1.142 517 W HN 0.448 nan 8.180 nan 0.000 0.512 518 G N 0.254 109.207 108.800 0.256 0.000 2.476 518 G HA2 -0.332 3.631 3.960 0.005 0.000 0.218 518 G HA3 -0.332 3.631 3.960 0.005 0.000 0.218 518 G C 1.675 176.558 174.900 -0.029 0.000 1.164 518 G CA 1.396 46.581 45.100 0.142 0.000 0.768 518 G HN 0.230 nan 8.290 nan 0.000 0.560 519 R N 0.725 121.233 120.500 0.014 0.000 2.083 519 R HA -0.118 4.225 4.340 0.005 0.000 0.237 519 R C 2.519 178.727 176.300 -0.153 0.000 1.137 519 R CA 2.020 58.081 56.100 -0.066 0.000 0.951 519 R CB -0.351 30.032 30.300 0.139 0.000 0.851 519 R HN 0.412 nan 8.270 nan 0.000 0.434 520 K N -0.473 119.822 120.400 -0.175 0.000 2.032 520 K HA -0.218 4.105 4.320 0.005 0.000 0.209 520 K C 1.838 178.284 176.600 -0.256 0.000 1.048 520 K CA 1.970 58.099 56.287 -0.264 0.000 0.927 520 K CB -0.288 31.963 32.500 -0.415 0.000 0.712 520 K HN 0.347 nan 8.250 nan 0.000 0.441 521 Y N 0.417 120.707 120.300 -0.017 0.000 2.314 521 Y HA -0.079 4.474 4.550 0.006 0.000 0.293 521 Y C 2.160 178.110 175.900 0.082 0.000 1.129 521 Y CA 0.622 58.714 58.100 -0.014 0.000 1.201 521 Y CB 0.018 38.340 38.460 -0.230 0.000 0.999 521 Y HN 0.017 nan 8.280 nan 0.000 0.541 522 I N 0.208 120.801 120.570 0.038 0.000 2.179 522 I HA -0.278 3.895 4.170 0.005 0.000 0.242 522 I C 2.063 178.213 176.117 0.055 0.000 1.088 522 I CA 1.548 62.860 61.300 0.020 0.000 1.357 522 I CB -0.277 37.455 38.000 -0.447 0.000 1.051 522 I HN 0.277 nan 8.210 nan 0.000 0.409 523 E N 0.458 120.643 120.200 -0.024 0.000 2.150 523 E HA -0.198 4.155 4.350 0.005 0.000 0.193 523 E C 2.262 178.913 176.600 0.086 0.000 0.985 523 E CA 0.802 57.242 56.400 0.067 0.000 0.814 523 E CB -0.025 29.665 29.700 -0.016 0.000 0.752 523 E HN 0.435 nan 8.360 nan 0.000 0.466 524 L N 0.953 122.238 121.223 0.104 0.000 1.994 524 L HA -0.161 4.182 4.340 0.005 0.000 0.208 524 L C 2.380 179.379 176.870 0.214 0.000 1.071 524 L CA 1.316 56.240 54.840 0.139 0.000 0.745 524 L CB -0.400 41.767 42.059 0.180 0.000 0.892 524 L HN 0.057 nan 8.230 nan 0.000 0.431 525 V N -0.472 119.605 119.914 0.272 0.000 2.287 525 V HA -0.326 3.797 4.120 0.005 0.000 0.248 525 V C 2.205 178.457 176.094 0.263 0.000 1.053 525 V CA 2.267 64.750 62.300 0.304 0.000 1.027 525 V CB -0.818 31.136 31.823 0.217 0.000 0.646 525 V HN 0.727 nan 8.190 nan 0.000 0.447 526 W N 1.483 122.784 121.300 0.002 0.000 2.335 526 W HA -0.231 4.433 4.660 0.005 0.000 0.311 526 W C 2.516 179.034 176.519 -0.001 0.000 1.213 526 W CA 2.257 59.574 57.345 -0.047 0.000 1.274 526 W CB -0.773 28.669 29.460 -0.031 0.000 1.148 526 W HN 0.245 nan 8.180 nan 0.000 0.498 527 K N 0.329 120.800 120.400 0.119 0.000 1.987 527 K HA -0.253 4.070 4.320 0.005 0.000 0.216 527 K C 2.016 178.702 176.600 0.142 0.000 1.051 527 K CA 2.425 58.713 56.287 0.002 0.000 0.942 527 K CB -0.604 31.881 32.500 -0.025 0.000 0.722 527 K HN 0.139 nan 8.250 nan 0.000 0.444 528 E N 0.284 120.628 120.200 0.239 0.000 2.268 528 E HA -0.154 4.199 4.350 0.005 0.000 0.195 528 E C 1.842 178.693 176.600 0.418 0.000 0.995 528 E CA 0.391 57.018 56.400 0.379 0.000 0.836 528 E CB 0.044 30.038 29.700 0.491 0.000 0.763 528 E HN 0.198 nan 8.360 nan 0.000 0.491 529 L N 1.144 122.441 121.223 0.123 0.000 2.109 529 L HA -0.130 4.213 4.340 0.005 0.000 0.207 529 L C 1.683 178.577 176.870 0.040 0.000 1.086 529 L CA 1.800 56.409 54.840 -0.386 0.000 0.760 529 L CB 0.018 41.651 42.059 -0.711 0.000 0.910 529 L HN 0.014 nan 8.230 nan 0.000 0.437 530 E N -1.130 119.173 120.200 0.171 0.000 2.127 530 E HA -0.087 4.266 4.350 0.005 0.000 0.191 530 E C 1.893 178.608 176.600 0.190 0.000 0.964 530 E CA 0.665 57.193 56.400 0.213 0.000 0.832 530 E CB 0.045 29.881 29.700 0.228 0.000 0.790 530 E HN 0.523 nan 8.360 nan 0.000 0.465 531 E N 0.729 121.032 120.200 0.172 0.000 2.274 531 E HA -0.105 4.248 4.350 0.005 0.000 0.194 531 E C 1.593 178.277 176.600 0.139 0.000 0.996 531 E CA 0.811 57.292 56.400 0.134 0.000 0.840 531 E CB 0.214 29.977 29.700 0.104 0.000 0.772 531 E HN 0.083 nan 8.360 nan 0.000 0.491 532 K N -0.628 119.909 120.400 0.228 0.000 2.325 532 K HA 0.115 4.438 4.320 0.005 0.000 0.203 532 K C 1.131 177.741 176.600 0.017 0.000 1.128 532 K CA 0.228 56.594 56.287 0.131 0.000 0.931 532 K CB 0.293 32.932 32.500 0.233 0.000 1.125 532 K HN -0.029 nan 8.250 nan 0.000 0.487 533 F N 0.764 120.803 119.950 0.149 0.000 2.765 533 F HA 0.249 4.779 4.527 0.005 0.000 0.302 533 F C 1.149 177.089 175.800 0.233 0.000 1.111 533 F CA 0.221 58.347 58.000 0.210 0.000 1.359 533 F CB 0.440 39.616 39.000 0.293 0.000 1.097 533 F HN 0.217 nan 8.300 nan 0.000 0.577 534 G N 0.157 109.129 108.800 0.288 0.000 2.179 534 G HA2 -0.328 3.635 3.960 0.005 0.000 0.257 534 G HA3 -0.328 3.635 3.960 0.005 0.000 0.257 534 G C 0.245 175.216 174.900 0.118 0.000 1.010 534 G CA -0.199 44.993 45.100 0.154 0.000 0.736 534 G HN 0.200 nan 8.290 nan 0.000 0.513 535 F N -0.280 119.695 119.950 0.042 0.000 2.352 535 F HA 0.709 5.239 4.527 0.005 0.000 0.304 535 F C 0.794 176.582 175.800 -0.020 0.000 1.215 535 F CA -0.239 57.748 58.000 -0.021 0.000 1.121 535 F CB 0.999 39.924 39.000 -0.126 0.000 1.329 535 F HN 0.011 nan 8.300 nan 0.000 0.528 536 K N 0.693 121.159 120.400 0.110 0.000 2.579 536 K HA 0.464 4.787 4.320 0.005 0.000 0.250 536 K C -1.858 174.671 176.600 -0.119 0.000 0.952 536 K CA -0.384 55.899 56.287 -0.007 0.000 0.857 536 K CB 1.097 33.537 32.500 -0.100 0.000 1.123 536 K HN 0.298 nan 8.250 nan 0.000 0.433 537 V N 7.215 127.047 119.914 -0.137 0.000 2.470 537 V HA 0.114 4.237 4.120 0.005 0.000 0.276 537 V C 1.286 177.114 176.094 -0.443 0.000 1.040 537 V CA -0.032 62.058 62.300 -0.349 0.000 1.008 537 V CB 0.615 32.037 31.823 -0.667 0.000 0.990 537 V HN 0.771 nan 8.190 nan 0.000 0.477 538 L N 4.677 125.596 121.223 -0.507 0.000 2.168 538 L HA 0.231 4.574 4.340 0.005 0.000 0.203 538 L C 0.196 176.694 176.870 -0.620 0.000 1.078 538 L CA 0.881 55.325 54.840 -0.660 0.000 0.780 538 L CB 0.049 41.592 42.059 -0.861 0.000 0.939 538 L HN 0.630 nan 8.230 nan 0.000 0.451 539 Y N -0.097 119.748 120.300 -0.757 0.000 2.521 539 Y HA 0.579 5.132 4.550 0.005 0.000 0.332 539 Y C -1.448 174.289 175.900 -0.272 0.000 1.121 539 Y CA -1.686 56.041 58.100 -0.622 0.000 1.037 539 Y CB 1.217 39.023 38.460 -1.089 0.000 1.330 539 Y HN -0.160 nan 8.280 nan 0.000 0.452 540 I N 4.937 125.111 120.570 -0.661 0.000 2.689 540 I HA 0.474 4.647 4.170 0.005 0.000 0.299 540 I C -1.429 174.309 176.117 -0.632 0.000 1.059 540 I CA -0.757 60.255 61.300 -0.480 0.000 1.055 540 I CB 2.273 40.174 38.000 -0.165 0.000 1.243 540 I HN 0.593 nan 8.210 nan 0.000 0.425 541 D N 2.621 122.816 120.400 -0.342 0.000 2.837 541 D HA 0.249 4.892 4.640 0.005 0.000 0.220 541 D C 0.493 176.814 176.300 0.036 0.000 1.236 541 D CA 0.444 54.342 54.000 -0.170 0.000 0.838 541 D CB 1.828 42.502 40.800 -0.211 0.000 1.647 541 D HN 0.764 nan 8.370 nan 0.000 0.486 542 T N 2.403 117.037 114.554 0.133 0.000 3.807 542 T HA -0.386 3.967 4.350 0.005 0.000 0.146 542 T C 0.915 175.634 174.700 0.033 0.000 1.752 542 T CA 2.721 64.899 62.100 0.131 0.000 0.978 542 T CB -1.408 67.536 68.868 0.126 0.000 1.051 542 T HN 0.612 nan 8.240 nan 0.000 0.456 543 D N 1.972 122.373 120.400 0.001 0.000 2.301 543 D HA 0.274 4.917 4.640 0.005 0.000 0.206 543 D C 1.255 177.560 176.300 0.009 0.000 0.979 543 D CA 0.935 54.935 54.000 0.000 0.000 0.874 543 D CB -0.362 40.432 40.800 -0.010 0.000 0.968 543 D HN 0.826 nan 8.370 nan 0.000 0.510 544 G N 0.436 109.225 108.800 -0.018 0.000 2.441 544 G HA2 0.554 4.517 3.960 0.005 0.000 0.334 544 G HA3 0.554 4.517 3.960 0.005 0.000 0.334 544 G C -1.042 173.703 174.900 -0.260 0.000 1.161 544 G CA -0.425 44.523 45.100 -0.255 0.000 0.935 544 G HN -0.066 nan 8.290 nan 0.000 0.488 545 L N -0.049 120.871 121.223 -0.505 0.000 2.362 545 L HA 0.482 4.825 4.340 0.005 0.000 0.271 545 L C -1.208 175.421 176.870 -0.402 0.000 1.002 545 L CA -0.777 53.835 54.840 -0.379 0.000 0.818 545 L CB 1.964 43.800 42.059 -0.372 0.000 1.298 545 L HN 0.460 nan 8.230 nan 0.000 0.420 546 Y N 1.302 121.479 120.300 -0.205 0.000 2.341 546 Y HA 0.831 5.384 4.550 0.005 0.000 0.337 546 Y C 0.312 176.070 175.900 -0.237 0.000 1.014 546 Y CA -0.590 57.438 58.100 -0.121 0.000 1.111 546 Y CB 1.940 40.277 38.460 -0.205 0.000 1.194 546 Y HN 0.715 nan 8.280 nan 0.000 0.462 547 A N 1.541 124.370 122.820 0.014 0.000 2.593 547 A HA 0.909 5.232 4.320 0.005 0.000 0.290 547 A C -0.859 176.820 177.584 0.159 0.000 1.126 547 A CA -0.661 51.379 52.037 0.005 0.000 0.695 547 A CB 2.222 21.205 19.000 -0.028 0.000 1.290 547 A HN 0.571 nan 8.150 nan 0.000 0.414 548 T N -0.365 114.278 114.554 0.149 0.000 2.827 548 T HA 0.488 4.841 4.350 0.005 0.000 0.328 548 T C -1.794 172.768 174.700 -0.229 0.000 1.598 548 T CA -0.411 61.712 62.100 0.038 0.000 1.043 548 T CB 0.661 69.566 68.868 0.061 0.000 1.447 548 T HN 0.624 nan 8.240 nan 0.000 0.491 549 I N 4.956 125.280 120.570 -0.410 0.000 2.287 549 I HA 0.300 4.473 4.170 0.005 0.000 0.290 549 I C -1.875 174.187 176.117 -0.092 0.000 1.069 549 I CA -2.149 58.905 61.300 -0.410 0.000 1.237 549 I CB 1.387 39.084 38.000 -0.505 0.000 1.418 549 I HN 0.427 nan 8.210 nan 0.000 0.481 550 P HA -0.087 nan 4.420 nan 0.000 0.258 550 P C 0.961 178.322 177.300 0.101 0.000 1.172 550 P CA 0.974 64.179 63.100 0.175 0.000 0.762 550 P CB 0.654 32.498 31.700 0.241 0.000 0.764 551 G N 2.335 111.203 108.800 0.114 0.000 2.284 551 G HA2 -0.234 3.729 3.960 0.005 0.000 0.261 551 G HA3 -0.234 3.729 3.960 0.005 0.000 0.261 551 G C 0.618 175.548 174.900 0.049 0.000 0.997 551 G CA 0.163 45.305 45.100 0.071 0.000 0.621 551 G HN 0.909 nan 8.290 nan 0.000 0.534 552 G N -0.154 108.663 108.800 0.029 0.000 2.664 552 G HA2 0.442 4.405 3.960 0.005 0.000 0.242 552 G HA3 0.442 4.405 3.960 0.005 0.000 0.242 552 G C 0.113 175.039 174.900 0.044 0.000 1.225 552 G CA -0.099 45.007 45.100 0.010 0.000 0.849 552 G HN 0.338 nan 8.290 nan 0.000 0.581 553 E N -0.091 120.133 120.200 0.040 0.000 2.373 553 E HA 0.028 4.381 4.350 0.005 0.000 0.267 553 E C 1.817 178.469 176.600 0.086 0.000 1.032 553 E CA 0.406 56.841 56.400 0.059 0.000 0.889 553 E CB 1.362 31.087 29.700 0.041 0.000 0.984 553 E HN 0.521 nan 8.360 nan 0.000 0.425 554 S N 2.960 118.732 115.700 0.119 0.000 2.374 554 S HA -0.215 4.258 4.470 0.005 0.000 0.227 554 S C 1.260 175.891 174.600 0.051 0.000 1.037 554 S CA 1.085 59.386 58.200 0.168 0.000 1.024 554 S CB 0.000 63.315 63.200 0.191 0.000 0.861 554 S HN 0.424 nan 8.310 nan 0.000 0.456 555 E N 1.004 121.212 120.200 0.013 0.000 2.158 555 E HA 0.029 4.383 4.350 0.005 0.000 0.191 555 E C 2.218 178.830 176.600 0.020 0.000 0.982 555 E CA 0.579 56.968 56.400 -0.018 0.000 0.823 555 E CB -0.392 29.299 29.700 -0.014 0.000 0.766 555 E HN 0.564 nan 8.360 nan 0.000 0.468 556 E N 0.851 121.073 120.200 0.037 0.000 2.085 556 E HA -0.137 4.217 4.350 0.005 0.000 0.194 556 E C 2.255 178.900 176.600 0.076 0.000 0.994 556 E CA 0.604 57.032 56.400 0.047 0.000 0.801 556 E CB -0.178 29.539 29.700 0.029 0.000 0.743 556 E HN 0.299 nan 8.360 nan 0.000 0.453 557 I N 0.850 121.469 120.570 0.082 0.000 2.142 557 I HA -0.308 3.865 4.170 0.005 0.000 0.240 557 I C 2.431 178.662 176.117 0.191 0.000 1.078 557 I CA 1.298 62.683 61.300 0.141 0.000 1.343 557 I CB -0.243 37.868 38.000 0.184 0.000 1.046 557 I HN 0.016 nan 8.210 nan 0.000 0.405 558 K N 0.465 120.934 120.400 0.116 0.000 2.063 558 K HA -0.224 4.099 4.320 0.005 0.000 0.208 558 K C 2.247 178.898 176.600 0.084 0.000 1.048 558 K CA 1.127 57.462 56.287 0.082 0.000 0.928 558 K CB -0.178 32.313 32.500 -0.015 0.000 0.713 558 K HN 0.112 nan 8.250 nan 0.000 0.442 559 K N 1.529 121.980 120.400 0.085 0.000 2.001 559 K HA -0.107 4.216 4.320 0.005 0.000 0.208 559 K C 1.860 178.533 176.600 0.120 0.000 1.048 559 K CA 1.461 57.803 56.287 0.091 0.000 0.932 559 K CB 0.089 32.634 32.500 0.074 0.000 0.715 559 K HN -0.051 nan 8.250 nan 0.000 0.437 560 K N 0.466 120.975 120.400 0.182 0.000 2.097 560 K HA -0.014 4.309 4.320 0.005 0.000 0.205 560 K C 2.127 178.850 176.600 0.206 0.000 1.050 560 K CA 1.025 57.492 56.287 0.300 0.000 0.938 560 K CB -0.365 32.403 32.500 0.445 0.000 0.718 560 K HN 0.194 nan 8.250 nan 0.000 0.442 561 A N 1.496 124.373 122.820 0.095 0.000 1.883 561 A HA -0.167 4.157 4.320 0.005 0.000 0.217 561 A C 2.191 179.610 177.584 -0.275 0.000 1.186 561 A CA 1.377 53.235 52.037 -0.297 0.000 0.624 561 A CB -0.574 18.125 19.000 -0.503 0.000 0.822 561 A HN 0.232 nan 8.150 nan 0.000 0.444 562 L N -0.053 121.069 121.223 -0.168 0.000 2.141 562 L HA -0.082 4.261 4.340 0.005 0.000 0.209 562 L C 2.194 179.069 176.870 0.009 0.000 1.094 562 L CA 2.477 57.308 54.840 -0.016 0.000 0.763 562 L CB -0.487 41.654 42.059 0.136 0.000 0.908 562 L HN 0.616 nan 8.230 nan 0.000 0.437 563 E N -1.137 119.095 120.200 0.053 0.000 2.072 563 E HA -0.284 4.069 4.350 0.005 0.000 0.191 563 E C 2.157 178.785 176.600 0.046 0.000 0.985 563 E CA 1.293 57.763 56.400 0.116 0.000 0.801 563 E CB -0.371 29.475 29.700 0.244 0.000 0.750 563 E HN 0.518 nan 8.360 nan 0.000 0.452 564 F N 0.937 120.681 119.950 -0.343 0.000 2.126 564 F HA -0.217 4.313 4.527 0.005 0.000 0.299 564 F C 1.938 177.528 175.800 -0.351 0.000 1.096 564 F CA 1.328 58.850 58.000 -0.797 0.000 1.255 564 F CB -0.352 37.901 39.000 -1.246 0.000 0.997 564 F HN -0.114 nan 8.300 nan 0.000 0.479 565 V N 1.299 121.057 119.914 -0.260 0.000 2.220 565 V HA -0.387 3.736 4.120 0.005 0.000 0.246 565 V C 2.386 178.308 176.094 -0.287 0.000 1.049 565 V CA 2.640 64.773 62.300 -0.279 0.000 1.003 565 V CB -0.864 30.881 31.823 -0.130 0.000 0.634 565 V HN 0.313 nan 8.190 nan 0.000 0.444 566 K N -0.791 119.517 120.400 -0.152 0.000 2.113 566 K HA -0.276 4.047 4.320 0.005 0.000 0.208 566 K C 2.172 178.694 176.600 -0.129 0.000 1.047 566 K CA 2.288 58.510 56.287 -0.109 0.000 0.928 566 K CB -0.535 31.946 32.500 -0.033 0.000 0.716 566 K HN 0.612 nan 8.250 nan 0.000 0.446 567 Y N 1.375 121.525 120.300 -0.250 0.000 2.145 567 Y HA -0.195 4.358 4.550 0.005 0.000 0.286 567 Y C 2.081 177.785 175.900 -0.326 0.000 1.145 567 Y CA 1.176 59.139 58.100 -0.227 0.000 1.148 567 Y CB -0.249 38.120 38.460 -0.152 0.000 0.981 567 Y HN -0.068 nan 8.280 nan 0.000 0.507 568 I N 0.838 120.932 120.570 -0.794 0.000 2.439 568 I HA -0.221 3.952 4.170 0.005 0.000 0.251 568 I C 1.702 177.528 176.117 -0.486 0.000 1.139 568 I CA 1.200 62.018 61.300 -0.802 0.000 1.438 568 I CB -0.568 36.883 38.000 -0.915 0.000 1.085 568 I HN 0.235 nan 8.210 nan 0.000 0.427 569 N N 0.050 118.519 118.700 -0.386 0.000 2.381 569 N HA -0.135 4.608 4.740 0.005 0.000 0.182 569 N C 2.072 177.440 175.510 -0.237 0.000 1.025 569 N CA 1.377 54.267 53.050 -0.266 0.000 0.888 569 N CB -0.327 38.032 38.487 -0.214 0.000 0.965 569 N HN 0.519 nan 8.380 nan 0.000 0.438 570 S N 0.704 116.244 115.700 -0.266 0.000 2.383 570 S HA -0.022 4.451 4.470 0.005 0.000 0.227 570 S C 1.738 176.212 174.600 -0.210 0.000 1.026 570 S CA 0.757 58.831 58.200 -0.209 0.000 0.981 570 S CB -0.066 63.020 63.200 -0.190 0.000 0.818 570 S HN 0.202 nan 8.310 nan 0.000 0.472 571 K N 0.626 120.856 120.400 -0.284 0.000 2.186 571 K HA 0.289 4.612 4.320 0.005 0.000 0.202 571 K C 0.404 176.917 176.600 -0.144 0.000 1.052 571 K CA 0.088 56.247 56.287 -0.214 0.000 0.965 571 K CB -0.293 32.041 32.500 -0.277 0.000 0.746 571 K HN 0.348 nan 8.250 nan 0.000 0.457 572 L N 3.831 124.951 121.223 -0.172 0.000 2.485 572 L HA 0.054 4.398 4.340 0.005 0.000 0.275 572 L C -1.920 174.844 176.870 -0.177 0.000 1.207 572 L CA -1.532 53.212 54.840 -0.160 0.000 0.855 572 L CB -0.049 41.898 42.059 -0.187 0.000 1.114 572 L HN 0.039 nan 8.230 nan 0.000 0.485 573 P HA 0.217 nan 4.420 nan 0.000 0.282 573 P C 0.356 177.485 177.300 -0.285 0.000 1.249 573 P CA 0.226 63.214 63.100 -0.187 0.000 0.806 573 P CB 1.554 33.200 31.700 -0.091 0.000 0.984 574 G N 2.108 110.760 108.800 -0.246 0.000 2.634 574 G HA2 -0.323 3.640 3.960 0.005 0.000 0.309 574 G HA3 -0.323 3.640 3.960 0.005 0.000 0.309 574 G C 0.774 175.525 174.900 -0.247 0.000 1.265 574 G CA 0.437 45.375 45.100 -0.270 0.000 0.998 574 G HN 0.513 nan 8.290 nan 0.000 0.551 575 L N 0.453 121.516 121.223 -0.267 0.000 2.599 575 L HA 0.295 4.638 4.340 0.005 0.000 0.230 575 L C 1.158 177.897 176.870 -0.219 0.000 1.141 575 L CA -0.260 54.449 54.840 -0.219 0.000 0.877 575 L CB -0.316 41.620 42.059 -0.205 0.000 1.009 575 L HN 0.251 nan 8.230 nan 0.000 0.447 576 L N 1.392 122.442 121.223 -0.288 0.000 2.462 576 L HA 0.034 4.377 4.340 0.005 0.000 0.272 576 L C 0.368 177.147 176.870 -0.151 0.000 1.166 576 L CA 0.848 55.524 54.840 -0.273 0.000 0.880 576 L CB 0.332 42.067 42.059 -0.541 0.000 1.142 576 L HN 0.173 nan 8.230 nan 0.000 0.473 577 E N 4.060 124.242 120.200 -0.029 0.000 2.335 577 E HA 0.469 4.822 4.350 0.005 0.000 0.280 577 E C -1.912 174.619 176.600 -0.115 0.000 0.918 577 E CA -0.884 55.469 56.400 -0.077 0.000 0.765 577 E CB 1.703 31.335 29.700 -0.113 0.000 1.218 577 E HN 0.344 nan 8.360 nan 0.000 0.425 578 L N 3.014 124.064 121.223 -0.288 0.000 2.334 578 L HA 0.552 4.895 4.340 0.005 0.000 0.272 578 L C -0.990 175.706 176.870 -0.289 0.000 1.020 578 L CA -0.082 54.472 54.840 -0.476 0.000 0.812 578 L CB 1.433 43.134 42.059 -0.598 0.000 1.264 578 L HN 0.712 nan 8.230 nan 0.000 0.439 579 E N 2.467 122.507 120.200 -0.267 0.000 2.356 579 E HA 0.188 4.541 4.350 0.005 0.000 0.275 579 E C -1.624 174.932 176.600 -0.075 0.000 0.904 579 E CA -0.871 55.444 56.400 -0.141 0.000 0.757 579 E CB 1.270 30.904 29.700 -0.109 0.000 1.232 579 E HN 0.433 nan 8.360 nan 0.000 0.442 580 Y N 2.721 122.930 120.300 -0.151 0.000 2.624 580 Y HA 0.117 4.670 4.550 0.006 0.000 0.354 580 Y C 0.771 176.623 175.900 -0.080 0.000 1.051 580 Y CA -0.417 57.614 58.100 -0.115 0.000 1.377 580 Y CB 0.764 39.183 38.460 -0.069 0.000 1.168 580 Y HN 0.881 nan 8.280 nan 0.000 0.525 581 E N 3.951 124.247 120.200 0.160 0.000 2.060 581 E HA 0.235 4.588 4.350 0.005 0.000 0.189 581 E C 0.492 177.143 176.600 0.084 0.000 0.974 581 E CA 1.192 57.640 56.400 0.080 0.000 0.808 581 E CB 0.063 29.832 29.700 0.116 0.000 0.768 581 E HN 0.784 nan 8.360 nan 0.000 0.453 582 G N -1.441 107.496 108.800 0.229 0.000 2.608 582 G HA2 0.464 4.427 3.960 0.005 0.000 0.291 582 G HA3 0.464 4.427 3.960 0.005 0.000 0.291 582 G C -1.897 173.136 174.900 0.222 0.000 1.425 582 G CA -0.580 44.572 45.100 0.087 0.000 0.787 582 G HN 0.093 nan 8.290 nan 0.000 0.484 583 F N -0.053 119.672 119.950 -0.374 0.000 2.578 583 F HA 0.801 5.331 4.527 0.005 0.000 0.311 583 F C -1.920 173.456 175.800 -0.706 0.000 1.094 583 F CA -1.219 56.648 58.000 -0.222 0.000 0.923 583 F CB 2.043 41.050 39.000 0.012 0.000 1.230 583 F HN 0.449 nan 8.300 nan 0.000 0.450 584 Y N 4.588 124.472 120.300 -0.693 0.000 2.386 584 Y HA 0.325 4.878 4.550 0.005 0.000 0.334 584 Y C 0.683 176.199 175.900 -0.639 0.000 1.002 584 Y CA -1.151 56.698 58.100 -0.418 0.000 1.068 584 Y CB 1.968 40.353 38.460 -0.125 0.000 1.203 584 Y HN 0.641 nan 8.280 nan 0.000 0.443 585 K N 1.893 122.190 120.400 -0.172 0.000 2.113 585 K HA -0.073 4.250 4.320 0.005 0.000 0.208 585 K C 0.150 176.764 176.600 0.024 0.000 1.047 585 K CA 1.564 57.840 56.287 -0.018 0.000 0.928 585 K CB 0.225 32.791 32.500 0.109 0.000 0.716 585 K HN 0.769 nan 8.250 nan 0.000 0.446 586 R N -2.575 117.960 120.500 0.058 0.000 2.709 586 R HA 0.470 4.814 4.340 0.005 0.000 0.270 586 R C -1.601 174.748 176.300 0.082 0.000 1.038 586 R CA -0.242 55.921 56.100 0.104 0.000 0.872 586 R CB 1.479 31.841 30.300 0.102 0.000 1.259 586 R HN 0.215 nan 8.270 nan 0.000 0.473 587 G N 1.304 110.170 108.800 0.110 0.000 2.466 587 G HA2 0.503 4.466 3.960 0.005 0.000 0.291 587 G HA3 0.503 4.466 3.960 0.005 0.000 0.291 587 G C -1.935 172.958 174.900 -0.013 0.000 1.460 587 G CA -0.608 44.437 45.100 -0.092 0.000 0.791 587 G HN 0.533 nan 8.290 nan 0.000 0.505 588 F N -1.481 118.222 119.950 -0.412 0.000 2.601 588 F HA 0.864 5.394 4.527 0.006 0.000 0.309 588 F C -1.779 173.613 175.800 -0.681 0.000 1.089 588 F CA -2.007 55.818 58.000 -0.291 0.000 0.940 588 F CB 1.739 40.762 39.000 0.039 0.000 1.273 588 F HN 0.318 nan 8.300 nan 0.000 0.450 589 F N 2.282 122.277 119.950 0.074 0.000 2.434 589 F HA 0.532 5.062 4.527 0.005 0.000 0.355 589 F C 0.560 176.313 175.800 -0.079 0.000 1.115 589 F CA -0.933 56.971 58.000 -0.159 0.000 1.010 589 F CB 1.441 40.208 39.000 -0.390 0.000 1.234 589 F HN 0.418 nan 8.300 nan 0.000 0.439 590 V N 0.624 120.565 119.914 0.045 0.000 2.239 590 V HA -0.051 4.072 4.120 0.005 0.000 0.242 590 V C 0.988 177.074 176.094 -0.013 0.000 1.038 590 V CA 1.820 64.135 62.300 0.025 0.000 1.002 590 V CB -0.621 31.222 31.823 0.034 0.000 0.641 590 V HN 0.832 nan 8.190 nan 0.000 0.449 591 T N -2.920 111.611 114.554 -0.038 0.000 2.787 591 T HA 0.431 4.784 4.350 0.005 0.000 0.297 591 T C -0.842 173.826 174.700 -0.054 0.000 1.221 591 T CA -1.032 61.051 62.100 -0.029 0.000 1.006 591 T CB 1.745 70.613 68.868 0.000 0.000 1.328 591 T HN 0.167 nan 8.240 nan 0.000 0.509 592 K N 1.708 122.125 120.400 0.027 0.000 2.524 592 K HA 0.108 4.432 4.320 0.005 0.000 0.279 592 K C 0.138 176.825 176.600 0.144 0.000 0.993 592 K CA -0.187 56.187 56.287 0.144 0.000 1.030 592 K CB 0.176 32.782 32.500 0.176 0.000 0.891 592 K HN 0.643 nan 8.250 nan 0.000 0.488 593 K N 0.125 120.696 120.400 0.285 0.000 3.529 593 K HA -0.231 4.093 4.320 0.005 0.000 0.313 593 K C -0.382 176.286 176.600 0.113 0.000 1.316 593 K CA 1.284 57.723 56.287 0.255 0.000 0.988 593 K CB -1.169 31.432 32.500 0.167 0.000 1.252 593 K HN 0.657 nan 8.250 nan 0.000 0.438 594 R N 0.226 120.752 120.500 0.042 0.000 2.435 594 R HA 0.449 4.792 4.340 0.005 0.000 0.308 594 R C -0.627 175.607 176.300 -0.110 0.000 0.975 594 R CA -0.692 55.354 56.100 -0.090 0.000 0.867 594 R CB 0.986 31.251 30.300 -0.059 0.000 1.171 594 R HN 0.237 nan 8.270 nan 0.000 0.470 595 Y N -0.355 119.759 120.300 -0.310 0.000 2.788 595 Y HA 0.835 5.388 4.550 0.005 0.000 0.335 595 Y C -1.914 173.581 175.900 -0.674 0.000 1.287 595 Y CA -1.478 56.291 58.100 -0.551 0.000 1.068 595 Y CB 1.164 39.266 38.460 -0.596 0.000 1.340 595 Y HN 0.438 nan 8.280 nan 0.000 0.449 596 A N 1.091 123.398 122.820 -0.856 0.000 2.517 596 A HA 0.813 5.137 4.320 0.005 0.000 0.297 596 A C -1.410 175.749 177.584 -0.710 0.000 1.050 596 A CA -0.151 51.398 52.037 -0.812 0.000 0.694 596 A CB 1.153 19.564 19.000 -0.982 0.000 1.277 596 A HN 1.931 nan 8.150 nan 0.000 0.400 597 V N -0.221 119.443 119.914 -0.418 0.000 3.160 597 V HA 0.923 5.046 4.120 0.005 0.000 0.310 597 V C -0.590 175.434 176.094 -0.118 0.000 1.181 597 V CA -0.849 61.256 62.300 -0.326 0.000 1.047 597 V CB 1.871 33.369 31.823 -0.542 0.000 1.068 597 V HN 1.345 nan 8.190 nan 0.000 0.441 598 I N 1.721 122.324 120.570 0.055 0.000 2.649 598 I HA 0.534 4.707 4.170 0.005 0.000 0.289 598 I C -1.098 175.171 176.117 0.253 0.000 1.222 598 I CA -0.279 61.099 61.300 0.130 0.000 1.046 598 I CB 2.007 40.033 38.000 0.044 0.000 1.272 598 I HN 1.113 nan 8.210 nan 0.000 0.425 599 D N 4.847 125.386 120.400 0.232 0.000 2.411 599 D HA 0.135 4.779 4.640 0.005 0.000 0.251 599 D C 0.513 176.871 176.300 0.097 0.000 1.201 599 D CA -0.282 53.787 54.000 0.115 0.000 0.996 599 D CB 0.632 41.462 40.800 0.050 0.000 1.101 599 D HN 0.536 nan 8.370 nan 0.000 0.504 600 E N -0.958 119.311 120.200 0.114 0.000 2.338 600 E HA -0.114 4.239 4.350 0.005 0.000 0.197 600 E C 0.867 177.508 176.600 0.068 0.000 1.007 600 E CA 0.606 57.080 56.400 0.123 0.000 0.849 600 E CB 0.047 29.839 29.700 0.154 0.000 0.774 600 E HN 0.396 nan 8.360 nan 0.000 0.506 601 E N -0.430 119.799 120.200 0.049 0.000 2.489 601 E HA 0.027 4.380 4.350 0.005 0.000 0.193 601 E C 1.288 177.904 176.600 0.027 0.000 1.057 601 E CA 0.584 57.002 56.400 0.030 0.000 0.866 601 E CB 0.451 30.162 29.700 0.019 0.000 0.916 601 E HN 0.362 nan 8.360 nan 0.000 0.500 602 G N 0.708 109.529 108.800 0.034 0.000 2.179 602 G HA2 -0.366 3.597 3.960 0.005 0.000 0.260 602 G HA3 -0.366 3.597 3.960 0.005 0.000 0.260 602 G C 0.606 175.515 174.900 0.014 0.000 0.977 602 G CA 0.631 45.742 45.100 0.018 0.000 0.641 602 G HN 0.560 nan 8.290 nan 0.000 0.533 603 K N 0.648 121.065 120.400 0.029 0.000 2.349 603 K HA 0.733 5.056 4.320 0.005 0.000 0.289 603 K C 0.439 177.061 176.600 0.036 0.000 1.064 603 K CA 0.234 56.537 56.287 0.026 0.000 0.947 603 K CB 1.283 33.802 32.500 0.032 0.000 1.007 603 K HN 0.959 nan 8.250 nan 0.000 0.478 604 V N 3.529 123.443 119.914 0.001 0.000 2.607 604 V HA 0.483 4.606 4.120 0.005 0.000 0.289 604 V C 0.165 176.234 176.094 -0.042 0.000 1.053 604 V CA -0.479 61.806 62.300 -0.024 0.000 0.996 604 V CB 1.003 32.793 31.823 -0.055 0.000 0.995 604 V HN 0.784 nan 8.190 nan 0.000 0.476 605 I N 3.683 124.210 120.570 -0.071 0.000 2.466 605 I HA 0.537 4.710 4.170 0.005 0.000 0.289 605 I C -0.184 175.802 176.117 -0.218 0.000 1.026 605 I CA -0.114 61.127 61.300 -0.098 0.000 1.078 605 I CB 2.163 40.140 38.000 -0.038 0.000 1.249 605 I HN 0.577 nan 8.210 nan 0.000 0.429 606 T N 5.274 119.663 114.554 -0.276 0.000 2.883 606 T HA 0.613 4.967 4.350 0.005 0.000 0.301 606 T C -1.202 173.186 174.700 -0.520 0.000 1.158 606 T CA -0.648 61.184 62.100 -0.448 0.000 1.007 606 T CB 1.588 70.259 68.868 -0.328 0.000 1.186 606 T HN 0.408 nan 8.240 nan 0.000 0.499 607 R N 1.153 121.207 120.500 -0.743 0.000 2.533 607 R HA 0.523 4.866 4.340 0.005 0.000 0.288 607 R C 0.576 176.641 176.300 -0.393 0.000 1.039 607 R CA -0.003 55.761 56.100 -0.560 0.000 0.909 607 R CB 1.216 31.104 30.300 -0.686 0.000 1.195 607 R HN 1.133 nan 8.270 nan 0.000 0.438 608 G N 1.997 110.666 108.800 -0.219 0.000 2.198 608 G HA2 -0.276 3.687 3.960 0.005 0.000 0.260 608 G HA3 -0.276 3.687 3.960 0.005 0.000 0.260 608 G C 0.274 175.091 174.900 -0.138 0.000 1.025 608 G CA 0.879 45.897 45.100 -0.138 0.000 0.769 608 G HN 0.506 nan 8.290 nan 0.000 0.507 609 L N -1.475 119.644 121.223 -0.174 0.000 2.691 609 L HA 0.330 4.673 4.340 0.005 0.000 0.185 609 L C 1.325 178.090 176.870 -0.175 0.000 1.081 609 L CA -0.296 54.453 54.840 -0.151 0.000 0.865 609 L CB -0.169 41.798 42.059 -0.153 0.000 1.370 609 L HN 0.170 nan 8.230 nan 0.000 0.488 610 E N 3.146 123.235 120.200 -0.185 0.000 2.558 610 E HA 0.037 4.390 4.350 0.005 0.000 0.255 610 E C -0.366 176.088 176.600 -0.244 0.000 0.968 610 E CA 0.001 56.279 56.400 -0.203 0.000 0.939 610 E CB 0.473 30.073 29.700 -0.167 0.000 0.921 610 E HN 0.242 nan 8.360 nan 0.000 0.477 611 I N 1.279 121.621 120.570 -0.380 0.000 2.441 611 I HA 0.069 4.242 4.170 0.005 0.000 0.287 611 I C 0.922 176.866 176.117 -0.288 0.000 1.049 611 I CA -0.646 60.324 61.300 -0.551 0.000 1.381 611 I CB 0.552 37.736 38.000 -1.359 0.000 1.409 611 I HN 0.312 nan 8.210 nan 0.000 0.523 612 V N 3.665 123.521 119.914 -0.096 0.000 3.149 612 V HA 0.213 4.336 4.120 0.005 0.000 0.217 612 V C 1.054 177.230 176.094 0.137 0.000 1.152 612 V CA -0.223 62.081 62.300 0.007 0.000 1.286 612 V CB -0.885 30.940 31.823 0.003 0.000 1.179 612 V HN 0.959 nan 8.190 nan 0.000 0.509 613 R N 1.247 121.856 120.500 0.182 0.000 2.531 613 R HA -0.102 4.242 4.340 0.005 0.000 0.269 613 R C 1.325 177.759 176.300 0.222 0.000 0.898 613 R CA 0.954 57.166 56.100 0.188 0.000 1.111 613 R CB -0.437 29.971 30.300 0.179 0.000 0.865 613 R HN 0.676 nan 8.270 nan 0.000 0.427 614 R N 3.515 124.091 120.500 0.127 0.000 2.276 614 R HA -0.202 4.141 4.340 0.005 0.000 0.243 614 R C 1.448 177.789 176.300 0.069 0.000 1.161 614 R CA 2.196 58.364 56.100 0.112 0.000 1.007 614 R CB -1.181 29.174 30.300 0.092 0.000 0.867 614 R HN 0.859 nan 8.270 nan 0.000 0.472 615 D N -1.371 119.029 120.400 -0.001 0.000 2.362 615 D HA -0.131 4.512 4.640 0.005 0.000 0.215 615 D C -0.476 175.598 176.300 -0.378 0.000 0.978 615 D CA 0.891 54.758 54.000 -0.222 0.000 0.921 615 D CB -0.044 40.541 40.800 -0.359 0.000 0.895 615 D HN 0.740 nan 8.370 nan 0.000 0.494 616 W N 0.862 122.141 121.300 -0.034 0.000 2.573 616 W HA 0.248 4.911 4.660 0.005 0.000 0.326 616 W C 0.558 177.052 176.519 -0.043 0.000 1.049 616 W CA -0.840 56.475 57.345 -0.049 0.000 1.220 616 W CB 0.897 30.331 29.460 -0.044 0.000 1.373 616 W HN -0.309 nan 8.180 nan 0.000 0.507 617 S N 0.250 116.051 115.700 0.169 0.000 2.608 617 S HA 0.054 4.527 4.470 0.005 0.000 0.261 617 S C 0.940 175.605 174.600 0.109 0.000 1.314 617 S CA -0.302 57.958 58.200 0.100 0.000 0.992 617 S CB 1.343 64.610 63.200 0.111 0.000 0.935 617 S HN 0.582 nan 8.310 nan 0.000 0.564 618 E N -0.166 120.071 120.200 0.061 0.000 2.268 618 E HA -0.048 4.305 4.350 0.005 0.000 0.195 618 E C 1.330 177.941 176.600 0.019 0.000 0.995 618 E CA 0.511 56.932 56.400 0.036 0.000 0.836 618 E CB -0.353 29.358 29.700 0.019 0.000 0.763 618 E HN 0.669 nan 8.360 nan 0.000 0.491 619 I N -0.152 120.431 120.570 0.021 0.000 2.439 619 I HA -0.033 4.141 4.170 0.005 0.000 0.251 619 I C 1.847 177.974 176.117 0.018 0.000 1.139 619 I CA 1.138 62.441 61.300 0.005 0.000 1.438 619 I CB -0.521 37.472 38.000 -0.011 0.000 1.085 619 I HN 0.146 nan 8.210 nan 0.000 0.427 620 A N -0.011 122.845 122.820 0.060 0.000 1.855 620 A HA -0.160 4.163 4.320 0.005 0.000 0.213 620 A C 2.303 179.863 177.584 -0.041 0.000 1.195 620 A CA 1.605 53.673 52.037 0.052 0.000 0.610 620 A CB -0.621 18.509 19.000 0.217 0.000 0.837 620 A HN 0.314 nan 8.150 nan 0.000 0.444 621 K N 0.466 120.852 120.400 -0.024 0.000 1.991 621 K HA -0.198 4.125 4.320 0.005 0.000 0.212 621 K C 1.932 178.488 176.600 -0.073 0.000 1.049 621 K CA 2.285 58.524 56.287 -0.080 0.000 0.932 621 K CB -0.503 31.979 32.500 -0.031 0.000 0.717 621 K HN 0.553 nan 8.250 nan 0.000 0.441 622 E N -0.878 119.297 120.200 -0.042 0.000 2.049 622 E HA -0.200 4.154 4.350 0.005 0.000 0.198 622 E C 1.682 178.252 176.600 -0.050 0.000 1.007 622 E CA 2.156 58.532 56.400 -0.041 0.000 0.809 622 E CB -0.187 29.496 29.700 -0.028 0.000 0.749 622 E HN 0.447 nan 8.360 nan 0.000 0.450 623 T N 0.562 115.086 114.554 -0.051 0.000 2.708 623 T HA -0.232 4.122 4.350 0.005 0.000 0.266 623 T C 1.825 176.482 174.700 -0.073 0.000 1.037 623 T CA 1.471 63.537 62.100 -0.057 0.000 1.146 623 T CB -0.297 68.541 68.868 -0.052 0.000 0.865 623 T HN 0.269 nan 8.240 nan 0.000 0.435 624 Q N 0.410 120.154 119.800 -0.093 0.000 2.152 624 Q HA -0.165 4.178 4.340 0.005 0.000 0.206 624 Q C 2.445 178.393 176.000 -0.087 0.000 0.985 624 Q CA 1.593 57.331 55.803 -0.109 0.000 0.863 624 Q CB -0.262 28.375 28.738 -0.168 0.000 0.904 624 Q HN 0.578 nan 8.270 nan 0.000 0.422 625 A N 0.756 123.527 122.820 -0.082 0.000 1.897 625 A HA -0.139 4.184 4.320 0.005 0.000 0.215 625 A C 2.006 179.558 177.584 -0.053 0.000 1.181 625 A CA 0.894 52.891 52.037 -0.066 0.000 0.620 625 A CB -0.348 18.615 19.000 -0.062 0.000 0.821 625 A HN 0.251 nan 8.150 nan 0.000 0.443 626 R N -0.242 120.227 120.500 -0.052 0.000 2.083 626 R HA -0.121 4.222 4.340 0.005 0.000 0.237 626 R C 2.122 178.391 176.300 -0.051 0.000 1.137 626 R CA 1.571 57.645 56.100 -0.044 0.000 0.951 626 R CB -1.253 29.020 30.300 -0.045 0.000 0.851 626 R HN 0.423 nan 8.270 nan 0.000 0.434 627 V N 1.590 121.465 119.914 -0.065 0.000 2.287 627 V HA -0.239 3.884 4.120 0.005 0.000 0.248 627 V C 2.462 178.519 176.094 -0.060 0.000 1.053 627 V CA 1.553 63.805 62.300 -0.080 0.000 1.027 627 V CB -0.548 31.221 31.823 -0.089 0.000 0.646 627 V HN 0.132 nan 8.190 nan 0.000 0.447 628 L N 0.762 121.968 121.223 -0.030 0.000 2.017 628 L HA -0.195 4.148 4.340 0.005 0.000 0.208 628 L C 2.676 179.547 176.870 0.001 0.000 1.073 628 L CA 2.455 57.307 54.840 0.020 0.000 0.745 628 L CB -0.881 41.181 42.059 0.005 0.000 0.894 628 L HN 0.688 nan 8.230 nan 0.000 0.432 629 E N -2.766 117.413 120.200 -0.035 0.000 2.152 629 E HA -0.164 4.189 4.350 0.005 0.000 0.192 629 E C 1.739 178.283 176.600 -0.093 0.000 0.983 629 E CA 1.498 57.860 56.400 -0.064 0.000 0.818 629 E CB -0.627 29.033 29.700 -0.067 0.000 0.758 629 E HN 0.353 nan 8.360 nan 0.000 0.467 630 T N 1.493 116.018 114.554 -0.048 0.000 2.777 630 T HA -0.054 4.299 4.350 0.005 0.000 0.266 630 T C 1.903 176.584 174.700 -0.032 0.000 1.040 630 T CA 1.231 63.333 62.100 0.003 0.000 1.141 630 T CB -0.157 68.711 68.868 0.001 0.000 0.868 630 T HN 0.166 nan 8.240 nan 0.000 0.444 631 I N 0.427 120.952 120.570 -0.075 0.000 2.286 631 I HA -0.078 4.096 4.170 0.005 0.000 0.245 631 I C 2.153 178.261 176.117 -0.015 0.000 1.104 631 I CA 1.162 62.398 61.300 -0.107 0.000 1.397 631 I CB -0.247 37.621 38.000 -0.221 0.000 1.072 631 I HN 0.199 nan 8.210 nan 0.000 0.417 632 L N 0.242 121.481 121.223 0.028 0.000 2.095 632 L HA -0.135 4.208 4.340 0.005 0.000 0.204 632 L C 2.524 179.371 176.870 -0.038 0.000 1.080 632 L CA 1.172 56.036 54.840 0.041 0.000 0.759 632 L CB -0.403 41.680 42.059 0.040 0.000 0.914 632 L HN 0.142 nan 8.230 nan 0.000 0.439 633 K N -1.287 119.021 120.400 -0.153 0.000 2.186 633 K HA -0.065 4.258 4.320 0.005 0.000 0.202 633 K C 1.745 178.142 176.600 -0.340 0.000 1.052 633 K CA 0.799 56.906 56.287 -0.301 0.000 0.965 633 K CB 0.283 32.474 32.500 -0.516 0.000 0.746 633 K HN 0.340 nan 8.250 nan 0.000 0.457 634 H N -2.002 117.065 119.070 -0.004 0.000 3.046 634 H HA 0.227 4.787 4.556 0.005 0.000 0.262 634 H C 1.042 176.356 175.328 -0.025 0.000 1.044 634 H CA 0.726 56.765 56.048 -0.014 0.000 1.209 634 H CB 1.480 31.225 29.762 -0.028 0.000 1.507 634 H HN 0.418 nan 8.280 nan 0.000 0.507 635 G N 2.237 111.067 108.800 0.051 0.000 2.162 635 G HA2 -0.252 3.711 3.960 0.005 0.000 0.260 635 G HA3 -0.252 3.711 3.960 0.005 0.000 0.260 635 G C -0.363 174.502 174.900 -0.058 0.000 0.976 635 G CA 0.487 45.587 45.100 -0.001 0.000 0.655 635 G HN 0.520 nan 8.290 nan 0.000 0.533 636 D N 0.192 120.557 120.400 -0.059 0.000 2.440 636 D HA 0.515 5.158 4.640 0.005 0.000 0.239 636 D C 1.122 177.305 176.300 -0.194 0.000 1.084 636 D CA -0.569 53.362 54.000 -0.115 0.000 0.843 636 D CB 1.482 42.240 40.800 -0.071 0.000 1.097 636 D HN 0.090 nan 8.370 nan 0.000 0.531 637 V N 2.444 122.175 119.914 -0.306 0.000 2.490 637 V HA -0.242 3.881 4.120 0.005 0.000 0.250 637 V C 2.394 178.329 176.094 -0.265 0.000 1.061 637 V CA 1.748 63.802 62.300 -0.409 0.000 1.064 637 V CB -0.752 30.736 31.823 -0.558 0.000 0.670 637 V HN 0.600 nan 8.190 nan 0.000 0.461 638 E N 0.179 120.282 120.200 -0.162 0.000 2.058 638 E HA -0.281 4.072 4.350 0.005 0.000 0.194 638 E C 2.206 178.729 176.600 -0.129 0.000 0.997 638 E CA 1.559 57.891 56.400 -0.113 0.000 0.801 638 E CB -0.078 29.586 29.700 -0.059 0.000 0.746 638 E HN 0.640 nan 8.360 nan 0.000 0.450 639 E N 0.027 120.159 120.200 -0.114 0.000 2.274 639 E HA -0.043 4.310 4.350 0.005 0.000 0.194 639 E C 1.510 178.040 176.600 -0.116 0.000 0.996 639 E CA 1.032 57.375 56.400 -0.096 0.000 0.840 639 E CB -0.091 29.568 29.700 -0.069 0.000 0.772 639 E HN 0.267 nan 8.360 nan 0.000 0.491 640 A N 0.084 122.807 122.820 -0.160 0.000 1.872 640 A HA -0.061 4.263 4.320 0.005 0.000 0.214 640 A C 2.409 179.867 177.584 -0.211 0.000 1.187 640 A CA 1.401 53.330 52.037 -0.180 0.000 0.614 640 A CB -0.697 18.163 19.000 -0.235 0.000 0.826 640 A HN 0.180 nan 8.150 nan 0.000 0.442 641 V N -0.041 119.697 119.914 -0.293 0.000 2.343 641 V HA -0.252 3.871 4.120 0.005 0.000 0.247 641 V C 2.622 178.597 176.094 -0.198 0.000 1.051 641 V CA 2.343 64.438 62.300 -0.342 0.000 1.036 641 V CB -0.848 30.655 31.823 -0.534 0.000 0.654 641 V HN 0.601 nan 8.190 nan 0.000 0.451 642 R N 0.094 120.504 120.500 -0.151 0.000 2.096 642 R HA -0.168 4.175 4.340 0.005 0.000 0.240 642 R C 2.119 178.370 176.300 -0.082 0.000 1.139 642 R CA 1.959 58.003 56.100 -0.094 0.000 0.952 642 R CB -0.547 29.707 30.300 -0.076 0.000 0.854 642 R HN 0.501 nan 8.270 nan 0.000 0.436 643 I N -0.579 119.938 120.570 -0.089 0.000 2.099 643 I HA -0.335 3.838 4.170 0.005 0.000 0.239 643 I C 2.148 178.220 176.117 -0.075 0.000 1.066 643 I CA 1.529 62.784 61.300 -0.075 0.000 1.324 643 I CB -0.442 37.513 38.000 -0.075 0.000 1.037 643 I HN 0.042 nan 8.210 nan 0.000 0.401 644 V N 1.157 121.015 119.914 -0.094 0.000 2.278 644 V HA -0.348 3.775 4.120 0.005 0.000 0.251 644 V C 2.488 178.546 176.094 -0.060 0.000 1.062 644 V CA 1.977 64.228 62.300 -0.082 0.000 1.038 644 V CB -0.808 30.951 31.823 -0.107 0.000 0.646 644 V HN 0.415 nan 8.190 nan 0.000 0.447 645 K N -0.208 120.157 120.400 -0.059 0.000 2.026 645 K HA -0.261 4.062 4.320 0.005 0.000 0.208 645 K C 2.203 178.785 176.600 -0.030 0.000 1.048 645 K CA 1.827 58.102 56.287 -0.021 0.000 0.929 645 K CB -0.334 32.161 32.500 -0.008 0.000 0.713 645 K HN 0.639 nan 8.250 nan 0.000 0.439 646 E N 1.269 121.441 120.200 -0.046 0.000 2.058 646 E HA -0.192 4.161 4.350 0.005 0.000 0.194 646 E C 2.019 178.571 176.600 -0.081 0.000 0.997 646 E CA 1.323 57.686 56.400 -0.063 0.000 0.801 646 E CB 0.082 29.751 29.700 -0.052 0.000 0.746 646 E HN 0.025 nan 8.360 nan 0.000 0.450 647 V N 1.588 121.464 119.914 -0.065 0.000 2.307 647 V HA -0.256 3.867 4.120 0.005 0.000 0.245 647 V C 2.479 178.534 176.094 -0.065 0.000 1.045 647 V CA 1.335 63.599 62.300 -0.061 0.000 1.024 647 V CB -0.392 31.403 31.823 -0.048 0.000 0.651 647 V HN 0.398 nan 8.190 nan 0.000 0.449 648 I N 0.037 120.576 120.570 -0.052 0.000 2.208 648 I HA -0.313 3.861 4.170 0.005 0.000 0.245 648 I C 2.529 178.583 176.117 -0.105 0.000 1.097 648 I CA 1.946 63.225 61.300 -0.035 0.000 1.363 648 I CB -1.074 36.934 38.000 0.013 0.000 1.051 648 I HN 0.508 nan 8.210 nan 0.000 0.413 649 Q N 1.384 121.060 119.800 -0.207 0.000 2.020 649 Q HA -0.220 4.123 4.340 0.005 0.000 0.202 649 Q C 2.222 177.996 176.000 -0.376 0.000 0.982 649 Q CA 1.650 57.136 55.803 -0.527 0.000 0.838 649 Q CB 0.061 28.442 28.738 -0.596 0.000 0.899 649 Q HN 0.414 nan 8.270 nan 0.000 0.423 650 K N 0.272 120.543 120.400 -0.215 0.000 2.113 650 K HA -0.159 4.164 4.320 0.005 0.000 0.208 650 K C 2.206 178.751 176.600 -0.092 0.000 1.047 650 K CA 1.311 57.519 56.287 -0.132 0.000 0.928 650 K CB -0.189 32.266 32.500 -0.076 0.000 0.716 650 K HN 0.284 nan 8.250 nan 0.000 0.446 651 L N 0.365 121.543 121.223 -0.076 0.000 2.046 651 L HA -0.223 4.120 4.340 0.005 0.000 0.208 651 L C 2.575 179.386 176.870 -0.099 0.000 1.077 651 L CA 1.229 56.069 54.840 0.000 0.000 0.747 651 L CB -0.514 41.555 42.059 0.016 0.000 0.896 651 L HN 0.246 nan 8.230 nan 0.000 0.432 652 A N 0.001 122.704 122.820 -0.194 0.000 1.898 652 A HA -0.188 4.135 4.320 0.005 0.000 0.216 652 A C 1.937 179.253 177.584 -0.446 0.000 1.181 652 A CA 1.751 53.614 52.037 -0.289 0.000 0.620 652 A CB -1.277 17.648 19.000 -0.125 0.000 0.819 652 A HN 0.543 nan 8.150 nan 0.000 0.442 653 N N -1.375 117.147 118.700 -0.296 0.000 2.410 653 N HA 0.284 5.027 4.740 0.005 0.000 0.231 653 N C 0.230 175.721 175.510 -0.032 0.000 1.172 653 N CA -0.005 52.958 53.050 -0.145 0.000 0.849 653 N CB -1.147 37.280 38.487 -0.101 0.000 1.116 653 N HN 0.442 nan 8.380 nan 0.000 0.485 654 Y N -0.787 119.489 120.300 -0.040 0.000 3.007 654 Y HA -0.251 4.302 4.550 0.005 0.000 0.212 654 Y C 0.787 176.722 175.900 0.059 0.000 1.180 654 Y CA 0.968 59.038 58.100 -0.050 0.000 1.076 654 Y CB -2.348 35.993 38.460 -0.199 0.000 1.254 654 Y HN 0.688 nan 8.280 nan 0.000 0.534 655 E N -0.140 120.144 120.200 0.141 0.000 2.496 655 E HA 0.320 4.673 4.350 0.005 0.000 0.200 655 E C 0.143 176.797 176.600 0.089 0.000 1.016 655 E CA -0.093 56.366 56.400 0.098 0.000 0.962 655 E CB 0.613 30.330 29.700 0.028 0.000 1.071 655 E HN 0.436 nan 8.360 nan 0.000 0.457 656 I N 2.176 122.831 120.570 0.141 0.000 2.378 656 I HA 0.278 4.451 4.170 0.005 0.000 0.291 656 I C -2.343 173.797 176.117 0.038 0.000 0.992 656 I CA -2.693 58.631 61.300 0.041 0.000 1.154 656 I CB 1.572 39.535 38.000 -0.061 0.000 1.315 656 I HN -0.242 nan 8.210 nan 0.000 0.448 657 P HA 0.022 nan 4.420 nan 0.000 0.264 657 P C -1.867 175.387 177.300 -0.077 0.000 1.183 657 P CA -0.843 62.264 63.100 0.011 0.000 0.763 657 P CB 0.044 31.746 31.700 0.003 0.000 0.807 658 P HA -0.236 nan 4.420 nan 0.000 0.218 658 P C 1.073 178.237 177.300 -0.228 0.000 1.146 658 P CA 1.553 64.509 63.100 -0.241 0.000 0.813 658 P CB 0.071 31.729 31.700 -0.069 0.000 0.778 659 E N 1.830 121.971 120.200 -0.098 0.000 2.051 659 E HA -0.176 4.177 4.350 0.005 0.000 0.192 659 E C 1.478 178.032 176.600 -0.076 0.000 0.991 659 E CA 1.171 57.537 56.400 -0.057 0.000 0.799 659 E CB -1.065 28.633 29.700 -0.002 0.000 0.748 659 E HN 0.322 nan 8.360 nan 0.000 0.449 660 K N 0.589 120.932 120.400 -0.095 0.000 2.611 660 K HA 0.113 4.436 4.320 0.005 0.000 0.193 660 K C 1.565 178.085 176.600 -0.134 0.000 1.026 660 K CA 0.226 56.462 56.287 -0.084 0.000 1.063 660 K CB 0.011 32.465 32.500 -0.076 0.000 0.839 660 K HN 0.182 nan 8.250 nan 0.000 0.505 661 L N -0.640 120.444 121.223 -0.231 0.000 2.749 661 L HA 0.232 4.575 4.340 0.005 0.000 0.242 661 L C 0.611 177.390 176.870 -0.152 0.000 1.103 661 L CA -0.363 54.287 54.840 -0.316 0.000 0.906 661 L CB 0.420 41.953 42.059 -0.877 0.000 1.228 661 L HN -0.041 nan 8.230 nan 0.000 0.517 662 A N 1.488 124.173 122.820 -0.225 0.000 2.450 662 A HA 0.519 4.842 4.320 0.005 0.000 0.255 662 A C -0.262 177.073 177.584 -0.415 0.000 1.096 662 A CA 0.157 51.974 52.037 -0.367 0.000 0.778 662 A CB -0.098 18.697 19.000 -0.341 0.000 1.031 662 A HN 0.204 nan 8.150 nan 0.000 0.494 663 I N 2.360 122.479 120.570 -0.753 0.000 2.406 663 I HA 0.324 4.498 4.170 0.005 0.000 0.290 663 I C -1.093 174.593 176.117 -0.718 0.000 0.999 663 I CA -0.389 60.513 61.300 -0.663 0.000 1.124 663 I CB 1.421 38.913 38.000 -0.847 0.000 1.289 663 I HN 0.640 nan 8.210 nan 0.000 0.441 664 Y N 4.239 124.430 120.300 -0.182 0.000 2.387 664 Y HA 0.596 5.150 4.550 0.006 0.000 0.330 664 Y C -0.002 175.844 175.900 -0.089 0.000 1.133 664 Y CA -0.496 57.545 58.100 -0.098 0.000 1.152 664 Y CB 1.526 39.932 38.460 -0.089 0.000 1.215 664 Y HN 0.471 nan 8.280 nan 0.000 0.466 665 E N 1.064 121.294 120.200 0.050 0.000 2.378 665 E HA 0.161 4.515 4.350 0.005 0.000 0.283 665 E C -1.655 174.972 176.600 0.045 0.000 0.979 665 E CA -0.959 55.392 56.400 -0.082 0.000 0.795 665 E CB 2.399 31.771 29.700 -0.546 0.000 1.221 665 E HN 0.565 nan 8.360 nan 0.000 0.428 666 Q N 2.560 122.412 119.800 0.087 0.000 2.227 666 Q HA 0.364 4.707 4.340 0.005 0.000 0.245 666 Q C -0.599 175.543 176.000 0.236 0.000 0.926 666 Q CA -0.720 55.164 55.803 0.135 0.000 0.895 666 Q CB 0.837 29.650 28.738 0.126 0.000 1.230 666 Q HN 0.401 nan 8.270 nan 0.000 0.450 667 I N 3.593 124.288 120.570 0.209 0.000 2.337 667 I HA 0.107 4.280 4.170 0.005 0.000 0.291 667 I C 1.478 177.710 176.117 0.191 0.000 1.046 667 I CA 0.507 61.966 61.300 0.265 0.000 1.324 667 I CB 0.141 38.242 38.000 0.167 0.000 1.409 667 I HN 0.980 nan 8.210 nan 0.000 0.494 668 T N 4.722 119.421 114.554 0.241 0.000 2.995 668 T HA 0.224 4.578 4.350 0.005 0.000 0.269 668 T C 1.099 175.747 174.700 -0.087 0.000 1.091 668 T CA 1.848 63.987 62.100 0.064 0.000 1.128 668 T CB 0.066 68.986 68.868 0.087 0.000 0.891 668 T HN 0.747 nan 8.240 nan 0.000 0.492 669 R N -0.502 119.878 120.500 -0.201 0.000 2.835 669 R HA 0.634 4.977 4.340 0.005 0.000 0.271 669 R C -3.309 172.875 176.300 -0.194 0.000 1.013 669 R CA -0.999 54.976 56.100 -0.208 0.000 0.876 669 R CB -0.824 29.321 30.300 -0.258 0.000 1.348 669 R HN 0.094 nan 8.270 nan 0.000 0.453 670 P HA 0.103 nan 4.420 nan 0.000 0.266 670 P C 0.785 178.040 177.300 -0.075 0.000 1.193 670 P CA 0.071 63.124 63.100 -0.079 0.000 0.770 670 P CB 0.385 32.054 31.700 -0.053 0.000 0.836 671 L N -0.763 120.466 121.223 0.011 0.000 2.675 671 L HA 0.063 4.406 4.340 0.005 0.000 0.239 671 L C 1.573 178.479 176.870 0.059 0.000 1.151 671 L CA 0.854 55.750 54.840 0.092 0.000 0.905 671 L CB -1.524 40.572 42.059 0.062 0.000 1.057 671 L HN 0.418 nan 8.230 nan 0.000 0.435 672 H N -0.373 118.705 119.070 0.013 0.000 2.740 672 H HA 0.292 4.851 4.556 0.005 0.000 0.265 672 H C 1.658 176.986 175.328 -0.001 0.000 0.978 672 H CA 0.582 56.636 56.048 0.010 0.000 1.198 672 H CB 0.063 29.826 29.762 0.002 0.000 1.467 672 H HN 0.517 nan 8.280 nan 0.000 0.511 673 E N -0.675 119.500 120.200 -0.041 0.000 2.364 673 E HA 0.079 4.432 4.350 0.005 0.000 0.196 673 E C -0.468 176.100 176.600 -0.052 0.000 0.990 673 E CA -0.357 55.999 56.400 -0.074 0.000 0.886 673 E CB 0.256 29.866 29.700 -0.149 0.000 0.866 673 E HN 0.718 nan 8.360 nan 0.000 0.493 674 Y N 1.436 121.719 120.300 -0.029 0.000 2.650 674 Y HA -0.058 4.495 4.550 0.005 0.000 0.331 674 Y C 1.448 177.328 175.900 -0.033 0.000 1.165 674 Y CA 0.592 58.670 58.100 -0.037 0.000 1.473 674 Y CB 0.338 38.755 38.460 -0.071 0.000 1.224 674 Y HN -0.033 nan 8.280 nan 0.000 0.533 675 K N 3.211 123.720 120.400 0.182 0.000 2.063 675 K HA 0.483 4.806 4.320 0.005 0.000 0.204 675 K C 1.015 177.652 176.600 0.062 0.000 1.039 675 K CA 0.838 57.179 56.287 0.090 0.000 0.957 675 K CB -0.640 31.902 32.500 0.068 0.000 0.764 675 K HN 0.716 nan 8.250 nan 0.000 0.447 676 A N 1.162 124.022 122.820 0.067 0.000 2.350 676 A HA 0.577 4.900 4.320 0.005 0.000 0.293 676 A C -0.148 177.384 177.584 -0.087 0.000 1.231 676 A CA -0.439 51.597 52.037 -0.001 0.000 0.883 676 A CB -0.607 18.398 19.000 0.009 0.000 1.133 676 A HN 0.447 nan 8.150 nan 0.000 0.533 677 I N 4.331 124.833 120.570 -0.113 0.000 2.268 677 I HA 0.235 4.408 4.170 0.005 0.000 0.290 677 I C 1.308 177.283 176.117 -0.237 0.000 1.125 677 I CA -0.252 60.925 61.300 -0.205 0.000 1.236 677 I CB 0.358 38.272 38.000 -0.143 0.000 1.469 677 I HN 0.716 nan 8.210 nan 0.000 0.512 678 G N 6.187 114.804 108.800 -0.305 0.000 2.583 678 G HA2 0.164 4.127 3.960 0.005 0.000 0.275 678 G HA3 0.164 4.127 3.960 0.005 0.000 0.275 678 G C -1.817 172.884 174.900 -0.332 0.000 1.342 678 G CA -0.671 44.281 45.100 -0.246 0.000 1.030 678 G HN 0.321 nan 8.290 nan 0.000 0.520 679 P HA -0.106 nan 4.420 nan 0.000 0.214 679 P C 1.718 178.688 177.300 -0.550 0.000 1.162 679 P CA 1.825 64.552 63.100 -0.623 0.000 0.874 679 P CB -0.070 30.899 31.700 -1.219 0.000 0.784 680 H N -0.729 117.877 119.070 -0.773 0.000 2.321 680 H HA -0.041 4.518 4.556 0.005 0.000 0.300 680 H C 1.771 176.940 175.328 -0.265 0.000 1.087 680 H CA 1.307 57.129 56.048 -0.377 0.000 1.319 680 H CB -1.591 28.052 29.762 -0.198 0.000 1.379 680 H HN -0.095 nan 8.280 nan 0.000 0.501 681 V N 1.629 120.863 119.914 -1.134 0.000 2.546 681 V HA -0.233 3.890 4.120 0.005 0.000 0.254 681 V C 2.977 178.832 176.094 -0.399 0.000 1.076 681 V CA 1.787 63.587 62.300 -0.834 0.000 1.087 681 V CB -1.115 30.090 31.823 -1.029 0.000 0.674 681 V HN 0.733 nan 8.190 nan 0.000 0.470 682 A N -0.830 121.785 122.820 -0.341 0.000 1.984 682 A HA 0.020 4.343 4.320 0.005 0.000 0.214 682 A C 2.143 179.637 177.584 -0.149 0.000 1.173 682 A CA 1.005 52.917 52.037 -0.208 0.000 0.673 682 A CB -0.161 18.722 19.000 -0.196 0.000 0.830 682 A HN 0.343 nan 8.150 nan 0.000 0.453 683 V N -0.077 119.744 119.914 -0.155 0.000 3.217 683 V HA -0.067 4.056 4.120 0.005 0.000 0.264 683 V C 2.632 178.687 176.094 -0.065 0.000 1.135 683 V CA 1.229 63.479 62.300 -0.084 0.000 1.142 683 V CB -0.822 30.971 31.823 -0.050 0.000 0.754 683 V HN 0.585 nan 8.190 nan 0.000 0.484 684 A N 2.041 124.802 122.820 -0.098 0.000 1.823 684 A HA -0.156 4.167 4.320 0.005 0.000 0.214 684 A C 2.200 179.755 177.584 -0.048 0.000 1.225 684 A CA 1.586 53.583 52.037 -0.067 0.000 0.604 684 A CB -0.494 18.451 19.000 -0.092 0.000 0.878 684 A HN 0.605 nan 8.150 nan 0.000 0.450 685 K N -0.244 120.122 120.400 -0.057 0.000 2.360 685 K HA -0.060 4.263 4.320 0.005 0.000 0.201 685 K C 1.834 178.415 176.600 -0.032 0.000 1.046 685 K CA 1.751 58.016 56.287 -0.036 0.000 0.940 685 K CB -0.531 31.947 32.500 -0.036 0.000 0.748 685 K HN 0.334 nan 8.250 nan 0.000 0.465 686 K N 1.321 121.697 120.400 -0.040 0.000 2.103 686 K HA 0.139 4.462 4.320 0.005 0.000 0.204 686 K C 2.456 179.047 176.600 -0.016 0.000 1.052 686 K CA 1.492 57.762 56.287 -0.028 0.000 0.945 686 K CB -1.371 31.109 32.500 -0.033 0.000 0.722 686 K HN 0.301 nan 8.250 nan 0.000 0.443 687 L N -0.157 121.057 121.223 -0.015 0.000 2.446 687 L HA 0.653 4.996 4.340 0.005 0.000 0.219 687 L C 2.850 179.717 176.870 -0.004 0.000 1.116 687 L CA 1.639 56.475 54.840 -0.006 0.000 0.844 687 L CB -1.440 40.617 42.059 -0.004 0.000 0.970 687 L HN 0.622 nan 8.230 nan 0.000 0.457 688 A N -0.088 122.727 122.820 -0.008 0.000 1.902 688 A HA 0.101 4.424 4.320 0.005 0.000 0.217 688 A C 2.792 180.376 177.584 -0.001 0.000 1.181 688 A CA 2.086 54.120 52.037 -0.005 0.000 0.623 688 A CB -0.822 18.174 19.000 -0.007 0.000 0.818 688 A HN 1.199 nan 8.150 nan 0.000 0.443 689 A N -0.315 122.503 122.820 -0.003 0.000 1.877 689 A HA 0.046 4.369 4.320 0.005 0.000 0.216 689 A C 2.272 179.858 177.584 0.002 0.000 1.186 689 A CA 2.597 54.633 52.037 -0.001 0.000 0.620 689 A CB -0.981 18.018 19.000 -0.003 0.000 0.822 689 A HN 0.795 nan 8.150 nan 0.000 0.443 690 K N -0.142 120.260 120.400 0.002 0.000 2.633 690 K HA 0.326 4.649 4.320 0.005 0.000 0.193 690 K C 1.225 177.830 176.600 0.007 0.000 1.033 690 K CA 1.185 57.475 56.287 0.005 0.000 0.980 690 K CB -2.063 30.440 32.500 0.006 0.000 0.800 690 K HN 2.104 nan 8.250 nan 0.000 0.493 691 G N -0.178 108.626 108.800 0.006 0.000 2.349 691 G HA2 -0.004 3.960 3.960 0.005 0.000 0.223 691 G HA3 -0.004 3.960 3.960 0.005 0.000 0.223 691 G C -0.132 174.774 174.900 0.010 0.000 0.736 691 G CA 0.129 45.234 45.100 0.009 0.000 1.073 691 G HN 1.047 nan 8.290 nan 0.000 0.308 692 V N 1.368 121.287 119.914 0.009 0.000 3.203 692 V HA 0.904 5.028 4.120 0.005 0.000 0.305 692 V C 1.590 177.689 176.094 0.008 0.000 1.361 692 V CA 0.255 62.561 62.300 0.010 0.000 1.066 692 V CB 0.399 32.227 31.823 0.008 0.000 1.085 692 V HN 1.294 nan 8.190 nan 0.000 0.456 693 K N 0.469 120.874 120.400 0.008 0.000 1.974 693 K HA 0.053 4.376 4.320 0.005 0.000 0.232 693 K C 1.709 178.301 176.600 -0.013 0.000 1.027 693 K CA 3.905 60.193 56.287 0.002 0.000 1.049 693 K CB -1.602 30.899 32.500 0.000 0.000 0.732 693 K HN 2.553 nan 8.250 nan 0.000 0.452 694 I N -2.147 118.411 120.570 -0.020 0.000 6.214 694 I HA 0.229 4.402 4.170 0.005 0.000 0.126 694 I C 0.472 176.556 176.117 -0.055 0.000 1.821 694 I CA 2.279 63.564 61.300 -0.025 0.000 2.045 694 I CB -3.241 34.751 38.000 -0.014 0.000 3.452 694 I HN 1.460 nan 8.210 nan 0.000 0.172 695 K N 1.535 121.876 120.400 -0.099 0.000 2.253 695 K HA 0.726 5.049 4.320 0.005 0.000 0.277 695 K C -1.477 174.983 176.600 -0.232 0.000 1.053 695 K CA -0.981 55.171 56.287 -0.225 0.000 0.892 695 K CB -0.024 32.269 32.500 -0.345 0.000 1.102 695 K HN 0.853 nan 8.250 nan 0.000 0.469 696 P HA 0.103 nan 4.420 nan 0.000 0.231 696 P C 0.257 177.489 177.300 -0.113 0.000 1.210 696 P CA 1.179 64.207 63.100 -0.119 0.000 1.332 696 P CB -0.123 31.514 31.700 -0.105 0.000 1.594 700 I N 3.641 124.280 120.570 0.114 0.000 2.355 700 I HA 0.674 4.847 4.170 0.005 0.000 0.288 700 I C 1.070 177.246 176.117 0.098 0.000 0.999 700 I CA -0.285 61.085 61.300 0.117 0.000 1.163 700 I CB 1.721 39.797 38.000 0.128 0.000 1.316 700 I HN 1.011 nan 8.210 nan 0.000 0.454 701 G N 5.997 114.787 108.800 -0.017 0.000 2.415 701 G HA2 0.412 4.375 3.960 0.005 0.000 0.269 701 G HA3 0.412 4.375 3.960 0.005 0.000 0.269 701 G C -1.076 173.710 174.900 -0.190 0.000 1.209 701 G CA -0.038 44.766 45.100 -0.493 0.000 0.835 701 G HN 0.647 nan 8.290 nan 0.000 0.534 702 Y N -0.129 119.944 120.300 -0.378 0.000 2.644 702 Y HA 0.803 5.356 4.550 0.005 0.000 0.338 702 Y C -1.002 174.781 175.900 -0.196 0.000 1.119 702 Y CA -1.941 56.027 58.100 -0.219 0.000 1.060 702 Y CB 1.750 40.121 38.460 -0.148 0.000 1.294 702 Y HN 0.359 nan 8.280 nan 0.000 0.472 703 I N 2.667 123.247 120.570 0.018 0.000 2.586 703 I HA 0.274 4.447 4.170 0.005 0.000 0.288 703 I C -0.819 175.372 176.117 0.123 0.000 1.147 703 I CA -0.782 60.499 61.300 -0.033 0.000 1.047 703 I CB 1.777 39.623 38.000 -0.256 0.000 1.244 703 I HN 0.585 nan 8.210 nan 0.000 0.429 704 V N 6.344 126.374 119.914 0.192 0.000 2.775 704 V HA 0.323 4.446 4.120 0.005 0.000 0.299 704 V C 0.176 176.387 176.094 0.195 0.000 1.062 704 V CA -0.280 62.061 62.300 0.068 0.000 1.063 704 V CB 1.689 33.320 31.823 -0.319 0.000 0.994 704 V HN 0.400 nan 8.190 nan 0.000 0.483 705 L N 2.951 124.264 121.223 0.151 0.000 2.303 705 L HA 0.554 4.897 4.340 0.005 0.000 0.266 705 L C 0.567 177.548 176.870 0.185 0.000 1.011 705 L CA -0.747 54.223 54.840 0.216 0.000 0.818 705 L CB 1.110 43.292 42.059 0.204 0.000 1.326 705 L HN 0.505 nan 8.230 nan 0.000 0.435 706 R N 0.673 121.292 120.500 0.198 0.000 5.015 706 R HA 0.209 4.552 4.340 0.005 0.000 0.181 706 R C 0.334 176.697 176.300 0.105 0.000 2.160 706 R CA 0.146 56.343 56.100 0.161 0.000 1.752 706 R CB -1.160 29.230 30.300 0.150 0.000 1.324 706 R HN 0.745 nan 8.270 nan 0.000 0.820 707 G N -0.618 108.235 108.800 0.089 0.000 2.504 707 G HA2 -0.028 3.935 3.960 0.005 0.000 0.257 707 G HA3 -0.028 3.935 3.960 0.005 0.000 0.257 707 G C -0.087 174.842 174.900 0.050 0.000 1.451 707 G CA -0.006 45.129 45.100 0.058 0.000 1.059 707 G HN 0.418 nan 8.290 nan 0.000 0.550 708 D N -2.467 117.953 120.400 0.033 0.000 2.461 708 D HA 0.193 4.836 4.640 0.005 0.000 0.266 708 D C 1.530 177.842 176.300 0.021 0.000 1.085 708 D CA 0.640 54.658 54.000 0.029 0.000 0.887 708 D CB 0.182 40.996 40.800 0.023 0.000 1.309 708 D HN 0.516 nan 8.370 nan 0.000 0.498 709 G N 0.373 109.180 108.800 0.011 0.000 2.535 709 G HA2 0.434 4.398 3.960 0.005 0.000 0.282 709 G HA3 0.434 4.398 3.960 0.005 0.000 0.282 709 G C -2.304 172.593 174.900 -0.004 0.000 1.350 709 G CA -0.816 44.285 45.100 0.002 0.000 1.039 709 G HN -0.006 nan 8.290 nan 0.000 0.509 710 P HA 0.157 nan 4.420 nan 0.000 0.270 710 P C 1.610 178.877 177.300 -0.055 0.000 1.227 710 P CA 0.505 63.590 63.100 -0.026 0.000 0.788 710 P CB 0.221 31.902 31.700 -0.032 0.000 0.926 711 I N 0.402 120.924 120.570 -0.080 0.000 2.087 711 I HA -0.348 3.825 4.170 0.005 0.000 0.240 711 I C 2.475 178.493 176.117 -0.165 0.000 1.054 711 I CA 3.140 64.342 61.300 -0.164 0.000 1.311 711 I CB -2.310 35.545 38.000 -0.242 0.000 1.024 711 I HN 0.589 nan 8.210 nan 0.000 0.402 712 S N 0.695 116.297 115.700 -0.164 0.000 2.435 712 S HA -0.433 4.040 4.470 0.005 0.000 0.250 712 S C 2.113 176.628 174.600 -0.142 0.000 1.065 712 S CA 3.922 62.015 58.200 -0.179 0.000 1.243 712 S CB -2.038 61.073 63.200 -0.149 0.000 1.158 712 S HN 1.850 nan 8.310 nan 0.000 0.430 713 N N 1.028 119.671 118.700 -0.096 0.000 2.635 713 N HA 0.005 4.748 4.740 0.005 0.000 0.191 713 N C 1.546 177.028 175.510 -0.047 0.000 1.155 713 N CA 1.240 54.250 53.050 -0.066 0.000 0.927 713 N CB -0.503 37.956 38.487 -0.045 0.000 0.976 713 N HN 0.787 nan 8.380 nan 0.000 0.448 714 R N -1.018 119.449 120.500 -0.055 0.000 2.565 714 R HA 0.411 4.755 4.340 0.005 0.000 0.347 714 R C 0.049 176.346 176.300 -0.005 0.000 1.010 714 R CA 0.064 56.154 56.100 -0.017 0.000 1.126 714 R CB 0.757 31.054 30.300 -0.005 0.000 1.331 714 R HN 0.344 nan 8.270 nan 0.000 0.552 715 A N 1.446 124.242 122.820 -0.040 0.000 2.301 715 A HA 0.686 5.010 4.320 0.005 0.000 0.298 715 A C 0.179 177.774 177.584 0.018 0.000 1.185 715 A CA -0.359 51.680 52.037 0.002 0.000 0.830 715 A CB 0.284 19.250 19.000 -0.057 0.000 1.112 715 A HN 0.230 nan 8.150 nan 0.000 0.508 716 I N 1.918 122.514 120.570 0.043 0.000 2.525 716 I HA 0.689 4.862 4.170 0.005 0.000 0.301 716 I C 0.144 176.272 176.117 0.019 0.000 0.992 716 I CA -1.156 60.153 61.300 0.016 0.000 1.162 716 I CB 0.935 38.918 38.000 -0.029 0.000 1.332 716 I HN 0.984 nan 8.210 nan 0.000 0.458 717 L N 4.902 126.130 121.223 0.010 0.000 2.529 717 L HA 0.435 4.778 4.340 0.005 0.000 0.287 717 L C 1.787 178.652 176.870 -0.009 0.000 1.241 717 L CA 1.010 55.856 54.840 0.009 0.000 0.857 717 L CB 0.483 42.550 42.059 0.013 0.000 1.113 717 L HN 1.157 nan 8.230 nan 0.000 0.504 718 A N 2.896 125.686 122.820 -0.051 0.000 2.292 718 A HA -0.065 4.258 4.320 0.005 0.000 0.209 718 A C 1.456 179.046 177.584 0.010 0.000 1.209 718 A CA 1.474 53.461 52.037 -0.082 0.000 0.746 718 A CB -0.619 18.277 19.000 -0.174 0.000 0.764 718 A HN 0.863 nan 8.150 nan 0.000 0.492 719 E N -2.179 118.040 120.200 0.033 0.000 2.489 719 E HA 0.097 4.451 4.350 0.005 0.000 0.208 719 E C 1.590 178.216 176.600 0.042 0.000 0.814 719 E CA 0.896 57.328 56.400 0.052 0.000 1.348 719 E CB -0.313 29.415 29.700 0.046 0.000 1.334 719 E HN 0.670 nan 8.360 nan 0.000 0.672 720 E N 0.729 120.938 120.200 0.016 0.000 2.461 720 E HA -0.067 4.286 4.350 0.005 0.000 0.196 720 E C -0.177 176.337 176.600 -0.143 0.000 1.129 720 E CA 0.022 56.415 56.400 -0.011 0.000 0.902 720 E CB -0.976 28.722 29.700 -0.002 0.000 0.963 720 E HN 0.192 nan 8.360 nan 0.000 0.503 721 Y N 0.482 120.636 120.300 -0.244 0.000 2.331 721 Y HA 0.486 5.040 4.550 0.005 0.000 0.338 721 Y C -1.012 174.843 175.900 -0.075 0.000 0.976 721 Y CA -1.655 56.200 58.100 -0.410 0.000 1.137 721 Y CB 1.639 39.953 38.460 -0.243 0.000 1.172 721 Y HN 0.054 nan 8.280 nan 0.000 0.478 722 D N 8.417 128.568 120.400 -0.414 0.000 2.863 722 D HA 0.450 5.094 4.640 0.005 0.000 0.245 722 D C -2.971 173.120 176.300 -0.348 0.000 1.211 722 D CA -2.138 51.727 54.000 -0.225 0.000 0.888 722 D CB 2.485 43.283 40.800 -0.003 0.000 1.483 722 D HN 0.217 nan 8.370 nan 0.000 0.533 723 P HA 0.167 nan 4.420 nan 0.000 0.273 723 P C -0.136 177.060 177.300 -0.173 0.000 1.258 723 P CA 0.740 63.714 63.100 -0.210 0.000 0.802 723 P CB 0.269 31.934 31.700 -0.058 0.000 1.040 724 K N -2.424 117.884 120.400 -0.154 0.000 3.104 724 K HA -0.230 4.093 4.320 0.005 0.000 0.285 724 K C 0.853 177.340 176.600 -0.188 0.000 1.136 724 K CA 2.715 58.915 56.287 -0.145 0.000 0.842 724 K CB -3.184 29.256 32.500 -0.101 0.000 1.217 724 K HN 0.835 nan 8.250 nan 0.000 0.467 725 K N -1.520 118.720 120.400 -0.267 0.000 2.473 725 K HA 0.245 4.568 4.320 0.005 0.000 0.183 725 K C 0.040 176.235 176.600 -0.675 0.000 1.854 725 K CA 0.580 56.617 56.287 -0.415 0.000 1.084 725 K CB 0.366 32.621 32.500 -0.409 0.000 1.684 725 K HN 0.920 nan 8.250 nan 0.000 0.565 726 H N -0.175 118.735 119.070 -0.267 0.000 2.771 726 H HA 0.661 5.220 4.556 0.005 0.000 0.361 726 H C -1.107 174.135 175.328 -0.142 0.000 1.108 726 H CA -0.234 55.684 56.048 -0.216 0.000 1.201 726 H CB 1.979 31.492 29.762 -0.415 0.000 1.681 726 H HN 0.333 nan 8.280 nan 0.000 0.534 727 K N 2.718 123.157 120.400 0.065 0.000 2.521 727 K HA 0.357 4.681 4.320 0.005 0.000 0.248 727 K C -0.572 176.118 176.600 0.150 0.000 0.978 727 K CA -0.984 55.235 56.287 -0.113 0.000 0.947 727 K CB 0.201 32.528 32.500 -0.288 0.000 1.165 727 K HN 0.538 nan 8.250 nan 0.000 0.445 728 Y N -0.492 120.013 120.300 0.341 0.000 2.457 728 Y HA 0.386 4.940 4.550 0.005 0.000 0.341 728 Y C 0.307 176.405 175.900 0.330 0.000 1.240 728 Y CA -1.324 56.932 58.100 0.260 0.000 1.437 728 Y CB 0.908 39.371 38.460 0.004 0.000 1.328 728 Y HN 0.578 nan 8.280 nan 0.000 0.588 729 D N 2.764 123.526 120.400 0.604 0.000 2.441 729 D HA 0.148 4.791 4.640 0.005 0.000 0.243 729 D C 1.025 177.730 176.300 0.675 0.000 1.257 729 D CA 0.613 54.925 54.000 0.520 0.000 1.027 729 D CB 0.297 41.327 40.800 0.383 0.000 1.084 729 D HN 0.811 nan 8.370 nan 0.000 0.514 730 A N 3.942 127.100 122.820 0.564 0.000 1.978 730 A HA -0.204 4.119 4.320 0.005 0.000 0.220 730 A C 2.002 179.773 177.584 0.311 0.000 1.170 730 A CA 1.149 53.458 52.037 0.452 0.000 0.636 730 A CB -0.323 18.730 19.000 0.088 0.000 0.810 730 A HN 0.631 nan 8.150 nan 0.000 0.448 731 E N -1.190 119.162 120.200 0.254 0.000 2.058 731 E HA -0.244 4.110 4.350 0.005 0.000 0.194 731 E C 1.811 178.517 176.600 0.176 0.000 0.997 731 E CA 1.693 58.201 56.400 0.180 0.000 0.801 731 E CB -0.329 29.465 29.700 0.157 0.000 0.746 731 E HN 0.764 nan 8.360 nan 0.000 0.450 732 Y N 0.232 120.606 120.300 0.123 0.000 2.053 732 Y HA -0.324 4.229 4.550 0.005 0.000 0.277 732 Y C 2.076 177.923 175.900 -0.089 0.000 1.159 732 Y CA 2.291 60.389 58.100 -0.003 0.000 1.125 732 Y CB -0.692 37.742 38.460 -0.042 0.000 0.969 732 Y HN 0.090 nan 8.280 nan 0.000 0.492 733 Y N -0.104 120.206 120.300 0.017 0.000 2.483 733 Y HA -0.211 4.342 4.550 0.005 0.000 0.291 733 Y C 2.196 178.033 175.900 -0.105 0.000 1.143 733 Y CA 1.489 59.526 58.100 -0.105 0.000 1.289 733 Y CB -0.372 38.053 38.460 -0.058 0.000 0.983 733 Y HN 0.231 nan 8.280 nan 0.000 0.556 734 I N -0.924 119.679 120.570 0.055 0.000 2.512 734 I HA -0.124 4.049 4.170 0.005 0.000 0.247 734 I C 1.998 178.101 176.117 -0.023 0.000 1.094 734 I CA 0.686 62.004 61.300 0.030 0.000 1.427 734 I CB -0.053 37.984 38.000 0.061 0.000 1.149 734 I HN 0.042 nan 8.210 nan 0.000 0.438 735 E N 0.923 121.093 120.200 -0.049 0.000 2.158 735 E HA -0.092 4.261 4.350 0.005 0.000 0.191 735 E C 0.912 177.434 176.600 -0.130 0.000 0.982 735 E CA 1.071 57.435 56.400 -0.060 0.000 0.823 735 E CB -0.289 29.395 29.700 -0.026 0.000 0.766 735 E HN 0.560 nan 8.360 nan 0.000 0.468 736 N N -0.429 118.084 118.700 -0.311 0.000 2.187 736 N HA 0.020 4.763 4.740 0.005 0.000 0.212 736 N C 1.268 176.531 175.510 -0.412 0.000 1.152 736 N CA 0.026 52.833 53.050 -0.406 0.000 0.872 736 N CB 0.738 38.823 38.487 -0.670 0.000 1.025 736 N HN -0.070 nan 8.380 nan 0.000 0.514 737 Q N -0.638 119.003 119.800 -0.264 0.000 2.546 737 Q HA 0.280 4.623 4.340 0.005 0.000 0.203 737 Q C 1.397 177.490 176.000 0.155 0.000 0.740 737 Q CA 0.384 56.149 55.803 -0.064 0.000 0.879 737 Q CB 0.095 28.701 28.738 -0.220 0.000 1.265 737 Q HN 0.032 nan 8.270 nan 0.000 0.585 738 V N 1.241 121.186 119.914 0.052 0.000 2.346 738 V HA -0.095 4.028 4.120 0.005 0.000 0.244 738 V C 2.208 178.314 176.094 0.021 0.000 1.037 738 V CA 1.331 63.654 62.300 0.039 0.000 1.029 738 V CB -0.503 31.331 31.823 0.018 0.000 0.663 738 V HN 0.313 nan 8.190 nan 0.000 0.454 739 L N -0.115 121.120 121.223 0.020 0.000 2.012 739 L HA -0.132 4.211 4.340 0.005 0.000 0.210 739 L C 0.068 176.956 176.870 0.030 0.000 1.073 739 L CA 1.983 56.833 54.840 0.017 0.000 0.748 739 L CB -1.769 40.300 42.059 0.016 0.000 0.891 739 L HN 0.357 nan 8.230 nan 0.000 0.431 740 P HA -0.153 nan 4.420 nan 0.000 0.216 740 P C 1.491 178.801 177.300 0.018 0.000 1.153 740 P CA 1.717 64.882 63.100 0.108 0.000 0.848 740 P CB -0.006 31.847 31.700 0.254 0.000 0.787 741 A N -0.670 122.111 122.820 -0.065 0.000 1.908 741 A HA -0.163 4.160 4.320 0.005 0.000 0.218 741 A C 2.263 179.743 177.584 -0.173 0.000 1.181 741 A CA 1.980 53.830 52.037 -0.312 0.000 0.627 741 A CB -1.670 17.101 19.000 -0.383 0.000 0.818 741 A HN 0.067 nan 8.150 nan 0.000 0.445 742 V N -0.250 119.609 119.914 -0.091 0.000 2.788 742 V HA -0.058 4.065 4.120 0.005 0.000 0.251 742 V C 2.248 178.326 176.094 -0.026 0.000 1.068 742 V CA 1.075 63.336 62.300 -0.065 0.000 1.090 742 V CB -0.437 31.349 31.823 -0.062 0.000 0.710 742 V HN 0.530 nan 8.190 nan 0.000 0.467 743 L N -0.432 120.788 121.223 -0.005 0.000 2.395 743 L HA -0.040 4.303 4.340 0.005 0.000 0.218 743 L C 2.574 179.464 176.870 0.034 0.000 1.130 743 L CA 0.859 55.716 54.840 0.029 0.000 0.826 743 L CB -0.394 41.687 42.059 0.037 0.000 0.941 743 L HN 0.267 nan 8.230 nan 0.000 0.451 744 R N -0.068 120.438 120.500 0.010 0.000 2.148 744 R HA -0.071 4.273 4.340 0.005 0.000 0.227 744 R C 1.954 178.287 176.300 0.056 0.000 1.103 744 R CA 1.203 57.311 56.100 0.014 0.000 0.983 744 R CB -0.055 30.229 30.300 -0.027 0.000 0.874 744 R HN 0.360 nan 8.270 nan 0.000 0.451 745 I N -0.742 119.872 120.570 0.073 0.000 2.927 745 I HA -0.071 4.102 4.170 0.005 0.000 0.268 745 I C 1.538 177.771 176.117 0.193 0.000 1.153 745 I CA 0.564 61.950 61.300 0.145 0.000 1.459 745 I CB 0.161 38.225 38.000 0.107 0.000 1.149 745 I HN 0.052 nan 8.210 nan 0.000 0.443 746 L N 0.235 121.556 121.223 0.163 0.000 2.416 746 L HA 0.033 4.376 4.340 0.005 0.000 0.216 746 L C 2.324 179.392 176.870 0.330 0.000 1.098 746 L CA 0.531 55.551 54.840 0.301 0.000 0.840 746 L CB -0.339 41.792 42.059 0.121 0.000 0.981 746 L HN 0.213 nan 8.230 nan 0.000 0.462 747 E N 1.089 121.387 120.200 0.162 0.000 2.097 747 E HA -0.228 4.125 4.350 0.005 0.000 0.196 747 E C 2.164 178.775 176.600 0.018 0.000 1.000 747 E CA 1.446 57.901 56.400 0.092 0.000 0.804 747 E CB -0.132 29.596 29.700 0.046 0.000 0.740 747 E HN 0.477 nan 8.360 nan 0.000 0.454 748 G N -0.520 108.234 108.800 -0.076 0.000 2.448 748 G HA2 -0.225 3.738 3.960 0.005 0.000 0.219 748 G HA3 -0.225 3.738 3.960 0.005 0.000 0.219 748 G C 1.028 175.691 174.900 -0.395 0.000 1.127 748 G CA 0.466 45.402 45.100 -0.273 0.000 0.766 748 G HN 0.236 nan 8.290 nan 0.000 0.552 749 F N 0.253 120.171 119.950 -0.052 0.000 2.811 749 F HA 0.327 4.857 4.527 0.005 0.000 0.301 749 F C 2.075 177.733 175.800 -0.237 0.000 1.151 749 F CA 0.603 58.540 58.000 -0.105 0.000 1.412 749 F CB 0.582 39.566 39.000 -0.026 0.000 1.113 749 F HN 0.267 nan 8.300 nan 0.000 0.579 750 G N -1.294 107.452 108.800 -0.091 0.000 2.211 750 G HA2 -0.256 3.707 3.960 0.005 0.000 0.201 750 G HA3 -0.256 3.707 3.960 0.005 0.000 0.201 750 G C 0.079 174.841 174.900 -0.231 0.000 0.997 750 G CA -0.709 44.276 45.100 -0.192 0.000 0.652 750 G HN 0.275 nan 8.290 nan 0.000 0.500 751 Y N 1.201 121.530 120.300 0.048 0.000 2.357 751 Y HA 0.668 5.221 4.550 0.005 0.000 0.340 751 Y C 1.259 177.170 175.900 0.019 0.000 1.260 751 Y CA -0.077 58.041 58.100 0.029 0.000 1.425 751 Y CB 0.568 39.046 38.460 0.030 0.000 1.326 751 Y HN 0.066 nan 8.280 nan 0.000 0.580 752 R N 0.163 120.782 120.500 0.197 0.000 2.799 752 R HA 0.361 4.704 4.340 0.005 0.000 0.270 752 R C 0.868 177.225 176.300 0.095 0.000 1.010 752 R CA -0.547 55.618 56.100 0.108 0.000 0.916 752 R CB 0.906 31.244 30.300 0.064 0.000 1.228 752 R HN 0.644 nan 8.270 nan 0.000 0.469 753 K N 1.131 121.569 120.400 0.063 0.000 2.074 753 K HA -0.223 4.101 4.320 0.005 0.000 0.209 753 K C 1.571 178.200 176.600 0.048 0.000 1.048 753 K CA 2.415 58.732 56.287 0.049 0.000 0.926 753 K CB -0.485 32.037 32.500 0.038 0.000 0.713 753 K HN 0.599 nan 8.250 nan 0.000 0.444 754 E N 1.565 121.792 120.200 0.046 0.000 2.130 754 E HA -0.149 4.204 4.350 0.005 0.000 0.196 754 E C 1.814 178.443 176.600 0.048 0.000 0.998 754 E CA 1.537 57.961 56.400 0.040 0.000 0.806 754 E CB -0.167 29.553 29.700 0.034 0.000 0.738 754 E HN 0.723 nan 8.360 nan 0.000 0.459 755 D N -0.523 119.920 120.400 0.072 0.000 2.312 755 D HA -0.064 4.579 4.640 0.005 0.000 0.211 755 D C 1.554 177.889 176.300 0.059 0.000 0.964 755 D CA 0.704 54.759 54.000 0.092 0.000 0.877 755 D CB 0.171 41.085 40.800 0.189 0.000 0.924 755 D HN 0.266 nan 8.370 nan 0.000 0.515 756 L N -0.422 120.827 121.223 0.044 0.000 2.642 756 L HA 0.174 4.517 4.340 0.005 0.000 0.233 756 L C 1.122 178.021 176.870 0.048 0.000 1.077 756 L CA -0.247 54.606 54.840 0.022 0.000 0.879 756 L CB 0.338 42.395 42.059 -0.003 0.000 1.151 756 L HN -0.250 nan 8.230 nan 0.000 0.495 757 R N 0.128 120.661 120.500 0.055 0.000 2.827 757 R HA 0.118 4.461 4.340 0.005 0.000 0.269 757 R C -0.897 175.472 176.300 0.115 0.000 1.048 757 R CA 0.042 56.188 56.100 0.076 0.000 1.173 757 R CB 0.380 30.711 30.300 0.053 0.000 1.070 757 R HN -0.073 nan 8.270 nan 0.000 0.498 758 Y N 0.465 120.765 120.300 -0.000 0.000 2.509 758 Y HA 0.251 4.804 4.550 0.005 0.000 0.341 758 Y C -1.165 174.736 175.900 0.002 0.000 1.038 758 Y CA -0.634 57.465 58.100 -0.002 0.000 1.089 758 Y CB 1.746 40.200 38.460 -0.010 0.000 1.241 758 Y HN 0.551 nan 8.280 nan 0.000 0.468 759 Q N 2.521 121.646 119.800 -1.125 0.000 2.429 759 Q HA 0.338 4.681 4.340 0.005 0.000 0.247 759 Q C -0.459 175.000 176.000 -0.900 0.000 0.915 759 Q CA -0.382 54.943 55.803 -0.797 0.000 0.971 759 Q CB 1.057 29.615 28.738 -0.299 0.000 1.468 759 Q HN 0.724 nan 8.270 nan 0.000 0.439 760 K N 1.709 121.721 120.400 -0.647 0.000 2.044 760 K HA -0.084 4.239 4.320 0.005 0.000 0.210 760 K C 1.006 177.513 176.600 -0.156 0.000 1.049 760 K CA 2.464 58.599 56.287 -0.253 0.000 0.927 760 K CB -0.754 31.746 32.500 -0.000 0.000 0.713 760 K HN 0.854 nan 8.250 nan 0.000 0.443 761 T N -2.231 112.246 114.554 -0.130 0.000 2.908 761 T HA 0.633 4.987 4.350 0.005 0.000 0.290 761 T C -0.633 174.021 174.700 -0.077 0.000 1.034 761 T CA -1.017 61.039 62.100 -0.074 0.000 1.010 761 T CB 2.079 70.924 68.868 -0.037 0.000 1.068 761 T HN 0.301 nan 8.240 nan 0.000 0.481 762 R N 1.577 122.050 120.500 -0.045 0.000 2.561 762 R HA 0.344 4.688 4.340 0.005 0.000 0.297 762 R C -1.013 175.285 176.300 -0.003 0.000 0.969 762 R CA -0.674 55.407 56.100 -0.032 0.000 0.879 762 R CB 2.107 32.388 30.300 -0.031 0.000 1.178 762 R HN 0.784 nan 8.270 nan 0.000 0.445 763 Q N 2.535 122.335 119.800 0.001 0.000 2.313 763 Q HA 0.218 4.561 4.340 0.005 0.000 0.266 763 Q C -1.262 174.760 176.000 0.038 0.000 0.989 763 Q CA 0.194 56.007 55.803 0.017 0.000 0.890 763 Q CB 1.134 29.878 28.738 0.011 0.000 1.200 763 Q HN 0.413 nan 8.270 nan 0.000 0.396 764 V N 3.453 123.409 119.914 0.069 0.000 3.019 764 V HA 0.833 4.956 4.120 0.005 0.000 0.317 764 V C 0.253 176.427 176.094 0.134 0.000 1.094 764 V CA -0.187 62.179 62.300 0.110 0.000 1.000 764 V CB 2.087 34.019 31.823 0.182 0.000 1.060 764 V HN 0.953 nan 8.190 nan 0.000 0.443 765 G N 1.522 110.404 108.800 0.136 0.000 2.476 765 G HA2 0.385 4.348 3.960 0.005 0.000 0.269 765 G HA3 0.385 4.348 3.960 0.005 0.000 0.269 765 G C 0.308 175.362 174.900 0.257 0.000 1.195 765 G CA -0.253 44.929 45.100 0.137 0.000 0.843 765 G HN 0.708 nan 8.290 nan 0.000 0.545 766 L N 1.673 123.027 121.223 0.219 0.000 2.209 766 L HA 0.035 4.378 4.340 0.005 0.000 0.207 766 L C 3.046 180.115 176.870 0.331 0.000 1.094 766 L CA 2.227 57.257 54.840 0.316 0.000 0.790 766 L CB -0.582 41.568 42.059 0.151 0.000 0.932 766 L HN 0.722 nan 8.230 nan 0.000 0.447 767 T N -1.521 113.132 114.554 0.166 0.000 2.795 767 T HA -0.257 4.096 4.350 0.005 0.000 0.266 767 T C 1.769 176.494 174.700 0.042 0.000 1.056 767 T CA 2.120 64.275 62.100 0.091 0.000 1.141 767 T CB -0.542 68.352 68.868 0.044 0.000 0.840 767 T HN 0.644 nan 8.240 nan 0.000 0.493 768 S N -1.599 114.084 115.700 -0.029 0.000 2.562 768 S HA 0.106 4.579 4.470 0.005 0.000 0.221 768 S C 1.447 175.882 174.600 -0.275 0.000 0.975 768 S CA -0.262 57.800 58.200 -0.229 0.000 0.918 768 S CB -0.311 62.619 63.200 -0.450 0.000 0.772 768 S HN 0.711 nan 8.310 nan 0.000 0.531 769 W N 1.048 122.346 121.300 -0.003 0.000 3.239 769 W HA 0.471 5.134 4.660 0.005 0.000 0.348 769 W C -0.693 175.825 176.519 -0.002 0.000 1.183 769 W CA -0.691 56.652 57.345 -0.002 0.000 1.819 769 W CB 0.161 29.619 29.460 -0.002 0.000 1.091 769 W HN 0.246 nan 8.180 nan 0.000 0.629 770 L N 0.265 121.588 121.223 0.165 0.000 2.334 770 L HA 0.249 4.592 4.340 0.005 0.000 0.275 770 L C 0.930 177.830 176.870 0.050 0.000 1.036 770 L CA 0.059 54.960 54.840 0.101 0.000 0.807 770 L CB 1.079 43.188 42.059 0.084 0.000 1.231 770 L HN -0.229 nan 8.230 nan 0.000 0.438 771 N N 1.341 120.065 118.700 0.040 0.000 2.349 771 N HA 0.178 4.921 4.740 0.005 0.000 0.180 771 N C 1.100 176.617 175.510 0.012 0.000 1.024 771 N CA 0.677 53.739 53.050 0.020 0.000 0.869 771 N CB 0.147 38.647 38.487 0.021 0.000 1.022 771 N HN 0.533 nan 8.380 nan 0.000 0.433 772 I N 0.424 121.004 120.570 0.016 0.000 3.688 772 I HA 0.140 4.313 4.170 0.005 0.000 0.307 772 I C 0.672 176.795 176.117 0.010 0.000 1.287 772 I CA -0.042 61.264 61.300 0.011 0.000 1.192 772 I CB -0.960 37.047 38.000 0.012 0.000 1.043 772 I HN 0.107 nan 8.210 nan 0.000 0.442 773 K N 0.000 120.406 120.400 0.010 0.000 2.780 773 K HA 0.000 4.323 4.320 0.005 0.000 0.191 773 K CA 0.000 56.292 56.287 0.009 0.000 0.838 773 K CB 0.000 32.512 32.500 0.020 0.000 1.064 773 K HN 0.000 nan 8.250 nan 0.000 0.543