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 1g6h_1_A DATA FIRST_RESID 4 DATA SEQUENCE TMEILRTENI VKYFGEFKAL DGVSISVNKG DVTLIIGPNG SGKSTLINVI DATA SEQUENCE TGFLKADEGR VYFENKDITN KEPAELYHYG IVRTFQTPQP LKEMTVLENL DATA SEQUENCE LIGEICPGES PLNSLFYKKW IPKEEEMVEK AFKILEFLKL SHLYDRKAGE DATA SEQUENCE LSGGQMKLVE IGRALMTNPK MIVMDEPIAG VAPGLAHDIF NHVLELKAKG DATA SEQUENCE ITFLIIEHRL DIVLNYIDHL YVMFNGQIIA EGRGEEEIKN VLSDPKVVEI DATA SEQUENCE YIGE 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.696 174.700 -0.007 0.000 1.109 4 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 4 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 5 M N 1.283 120.877 119.600 -0.009 0.000 2.578 5 M HA 0.734 5.213 4.480 -0.002 0.000 0.321 5 M C -0.058 176.234 176.300 -0.014 0.000 1.182 5 M CA -0.851 54.438 55.300 -0.018 0.000 0.965 5 M CB 1.936 34.517 32.600 -0.031 0.000 1.694 5 M HN 0.523 nan 8.290 nan 0.000 0.461 6 E N 1.956 122.147 120.200 -0.014 0.000 2.338 6 E HA 0.165 4.513 4.350 -0.002 0.000 0.272 6 E C -0.606 175.967 176.600 -0.045 0.000 1.029 6 E CA -0.165 56.235 56.400 -0.000 0.000 0.872 6 E CB 1.308 31.015 29.700 0.011 0.000 1.015 6 E HN 0.955 nan 8.360 nan 0.000 0.417 7 I N 4.334 124.876 120.570 -0.046 0.000 4.032 7 I HA 0.219 4.388 4.170 -0.002 0.000 0.313 7 I C -0.563 175.457 176.117 -0.162 0.000 1.272 7 I CA -0.020 61.174 61.300 -0.177 0.000 1.307 7 I CB 0.693 38.590 38.000 -0.172 0.000 1.155 7 I HN 0.522 nan 8.210 nan 0.000 0.431 8 L N 1.746 122.993 121.223 0.039 0.000 2.482 8 L HA 0.503 4.842 4.340 -0.002 0.000 0.263 8 L C -1.057 175.899 176.870 0.144 0.000 0.957 8 L CA -0.331 54.602 54.840 0.156 0.000 0.836 8 L CB 1.554 43.767 42.059 0.257 0.000 1.324 8 L HN 0.189 nan 8.230 nan 0.000 0.406 9 R N 1.152 121.753 120.500 0.167 0.000 2.668 9 R HA 0.870 5.209 4.340 -0.002 0.000 0.272 9 R C -1.603 174.783 176.300 0.144 0.000 1.019 9 R CA -0.333 55.858 56.100 0.150 0.000 0.894 9 R CB 1.905 32.298 30.300 0.155 0.000 1.228 9 R HN 0.592 nan 8.270 nan 0.000 0.460 10 T N -1.090 113.511 114.554 0.079 0.000 2.887 10 T HA 0.483 4.831 4.350 -0.002 0.000 0.288 10 T C -0.657 174.071 174.700 0.046 0.000 1.021 10 T CA -0.931 61.189 62.100 0.033 0.000 1.000 10 T CB 1.871 70.721 68.868 -0.030 0.000 1.034 10 T HN 0.685 nan 8.240 nan 0.000 0.467 11 E N 1.800 122.024 120.200 0.041 0.000 2.186 11 E HA 0.315 4.664 4.350 -0.002 0.000 0.255 11 E C -0.649 175.954 176.600 0.005 0.000 0.881 11 E CA -0.897 55.532 56.400 0.048 0.000 0.752 11 E CB 0.811 30.576 29.700 0.108 0.000 1.176 11 E HN 0.882 nan 8.360 nan 0.000 0.421 12 N N 2.372 121.067 118.700 -0.009 0.000 2.686 12 N HA -0.198 4.541 4.740 -0.002 0.000 0.261 12 N C -0.404 175.077 175.510 -0.048 0.000 1.001 12 N CA 0.103 53.136 53.050 -0.028 0.000 0.764 12 N CB -0.596 37.882 38.487 -0.015 0.000 0.898 12 N HN 0.480 nan 8.380 nan 0.000 0.544 13 I N 1.037 121.569 120.570 -0.063 0.000 2.598 13 I HA 0.057 4.225 4.170 -0.002 0.000 0.284 13 I C 0.808 176.859 176.117 -0.109 0.000 1.140 13 I CA 0.295 61.547 61.300 -0.081 0.000 1.420 13 I CB 0.525 38.475 38.000 -0.083 0.000 1.387 13 I HN -0.018 nan 8.210 nan 0.000 0.553 14 V N 7.227 127.073 119.914 -0.114 0.000 2.604 14 V HA 0.497 4.616 4.120 -0.002 0.000 0.305 14 V C -0.193 175.790 176.094 -0.185 0.000 1.043 14 V CA -0.773 61.426 62.300 -0.168 0.000 0.888 14 V CB 2.383 34.136 31.823 -0.118 0.000 0.995 14 V HN 0.686 nan 8.190 nan 0.000 0.429 15 K N 3.691 123.904 120.400 -0.312 0.000 2.535 15 K HA 0.572 4.890 4.320 -0.002 0.000 0.250 15 K C -1.950 174.328 176.600 -0.536 0.000 0.948 15 K CA -0.454 55.622 56.287 -0.353 0.000 0.796 15 K CB 1.310 33.581 32.500 -0.381 0.000 1.216 15 K HN 0.477 nan 8.250 nan 0.000 0.432 16 Y N 2.888 122.924 120.300 -0.439 0.000 2.457 16 Y HA 0.592 5.141 4.550 -0.002 0.000 0.333 16 Y C -0.608 175.023 175.900 -0.448 0.000 1.119 16 Y CA -0.532 57.359 58.100 -0.347 0.000 1.143 16 Y CB 1.361 39.725 38.460 -0.159 0.000 1.230 16 Y HN 0.408 nan 8.280 nan 0.000 0.469 17 F N 1.805 121.940 119.950 0.309 0.000 2.646 17 F HA 0.518 5.043 4.527 -0.002 0.000 0.364 17 F C 0.692 176.642 175.800 0.250 0.000 1.137 17 F CA -0.607 57.545 58.000 0.253 0.000 1.085 17 F CB 1.104 40.275 39.000 0.285 0.000 1.331 17 F HN 0.726 nan 8.300 nan 0.000 0.472 18 G N 2.635 111.627 108.800 0.319 0.000 2.543 18 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.286 18 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.286 18 G C 0.893 175.919 174.900 0.211 0.000 1.153 18 G CA 0.288 45.512 45.100 0.207 0.000 0.968 18 G HN 0.412 nan 8.290 nan 0.000 0.544 19 E N 0.278 120.617 120.200 0.233 0.000 2.474 19 E HA 0.219 4.568 4.350 -0.002 0.000 0.195 19 E C 0.381 177.218 176.600 0.394 0.000 1.039 19 E CA -0.213 56.334 56.400 0.244 0.000 0.881 19 E CB 0.425 30.215 29.700 0.150 0.000 0.970 19 E HN 0.307 nan 8.360 nan 0.000 0.486 20 F N 2.207 122.296 119.950 0.231 0.000 2.424 20 F HA 0.230 4.755 4.527 -0.002 0.000 0.356 20 F C 0.361 176.156 175.800 -0.007 0.000 1.110 20 F CA -0.740 57.336 58.000 0.127 0.000 1.161 20 F CB 0.675 39.756 39.000 0.135 0.000 1.115 20 F HN -0.386 nan 8.300 nan 0.000 0.507 21 K N 5.640 125.626 120.400 -0.689 0.000 2.250 21 K HA 0.434 4.752 4.320 -0.002 0.000 0.285 21 K C 0.647 176.471 176.600 -1.294 0.000 1.097 21 K CA 0.097 55.757 56.287 -1.045 0.000 0.913 21 K CB 0.748 32.723 32.500 -0.874 0.000 1.179 21 K HN 0.871 nan 8.250 nan 0.000 0.462 22 A N 5.228 127.443 122.820 -1.008 0.000 1.930 22 A HA 0.095 4.414 4.320 -0.002 0.000 0.215 22 A C 0.432 177.805 177.584 -0.352 0.000 1.176 22 A CA 0.756 52.465 52.037 -0.546 0.000 0.632 22 A CB 0.084 19.124 19.000 0.067 0.000 0.819 22 A HN 0.595 nan 8.150 nan 0.000 0.445 23 L N -0.242 120.746 121.223 -0.391 0.000 2.409 23 L HA 0.384 4.723 4.340 -0.002 0.000 0.272 23 L C -1.302 175.374 176.870 -0.322 0.000 0.980 23 L CA -0.585 54.091 54.840 -0.274 0.000 0.826 23 L CB 2.146 44.086 42.059 -0.198 0.000 1.268 23 L HN 0.014 nan 8.230 nan 0.000 0.407 24 D N 3.105 123.353 120.400 -0.255 0.000 2.683 24 D HA 0.347 4.985 4.640 -0.002 0.000 0.309 24 D C 0.676 176.888 176.300 -0.147 0.000 1.238 24 D CA 0.041 53.902 54.000 -0.232 0.000 0.936 24 D CB 0.828 41.491 40.800 -0.228 0.000 1.001 24 D HN 0.770 nan 8.370 nan 0.000 0.505 25 G N 1.256 109.979 108.800 -0.130 0.000 2.452 25 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.275 25 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.275 25 G C 0.032 174.889 174.900 -0.070 0.000 1.131 25 G CA -0.081 44.969 45.100 -0.083 0.000 1.031 25 G HN 0.341 nan 8.290 nan 0.000 0.511 26 V N 0.873 120.737 119.914 -0.084 0.000 2.432 26 V HA 0.589 4.708 4.120 -0.002 0.000 0.271 26 V C 0.641 176.689 176.094 -0.078 0.000 1.046 26 V CA 0.109 62.357 62.300 -0.087 0.000 0.945 26 V CB 1.637 33.395 31.823 -0.108 0.000 0.992 26 V HN 0.562 nan 8.190 nan 0.000 0.471 27 S N 6.675 122.335 115.700 -0.067 0.000 2.640 27 S HA 0.702 5.170 4.470 -0.002 0.000 0.320 27 S C -0.324 174.229 174.600 -0.078 0.000 1.097 27 S CA -0.493 57.684 58.200 -0.039 0.000 1.092 27 S CB 0.928 64.135 63.200 0.012 0.000 0.988 27 S HN 0.682 nan 8.310 nan 0.000 0.470 28 I N -0.425 120.071 120.570 -0.123 0.000 3.067 28 I HA 0.932 5.100 4.170 -0.002 0.000 0.312 28 I C -0.438 175.702 176.117 0.038 0.000 1.073 28 I CA -0.752 60.415 61.300 -0.222 0.000 1.016 28 I CB 2.281 39.915 38.000 -0.611 0.000 1.227 28 I HN 0.453 nan 8.210 nan 0.000 0.456 29 S N 2.272 118.105 115.700 0.221 0.000 2.575 29 S HA 0.716 5.184 4.470 -0.002 0.000 0.278 29 S C -1.251 173.554 174.600 0.342 0.000 1.139 29 S CA -0.449 57.901 58.200 0.250 0.000 0.954 29 S CB 1.638 64.986 63.200 0.247 0.000 1.054 29 S HN 0.537 nan 8.310 nan 0.000 0.483 30 V N 5.332 125.391 119.914 0.241 0.000 2.487 30 V HA 0.482 4.600 4.120 -0.002 0.000 0.298 30 V C -0.184 176.015 176.094 0.174 0.000 1.028 30 V CA -0.915 61.534 62.300 0.249 0.000 0.860 30 V CB 1.536 33.477 31.823 0.198 0.000 0.991 30 V HN 0.920 nan 8.190 nan 0.000 0.427 31 N N 2.580 121.383 118.700 0.171 0.000 2.487 31 N HA 0.345 5.083 4.740 -0.002 0.000 0.292 31 N C -0.285 175.274 175.510 0.082 0.000 1.108 31 N CA -0.852 52.255 53.050 0.094 0.000 0.956 31 N CB 1.370 39.897 38.487 0.067 0.000 1.176 31 N HN 0.622 nan 8.380 nan 0.000 0.484 32 K N 1.058 121.482 120.400 0.039 0.000 2.491 32 K HA -0.066 4.253 4.320 -0.002 0.000 0.279 32 K C 0.913 177.547 176.600 0.057 0.000 1.026 32 K CA 1.016 57.321 56.287 0.030 0.000 1.070 32 K CB -0.194 32.303 32.500 -0.005 0.000 0.887 32 K HN 0.796 nan 8.250 nan 0.000 0.481 33 G N 3.232 112.077 108.800 0.075 0.000 2.253 33 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.251 33 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.251 33 G C -0.292 174.700 174.900 0.154 0.000 0.998 33 G CA 0.252 45.416 45.100 0.106 0.000 0.621 33 G HN 0.727 nan 8.290 nan 0.000 0.524 34 D N 0.492 120.985 120.400 0.155 0.000 2.389 34 D HA 0.430 5.069 4.640 -0.002 0.000 0.247 34 D C 0.586 177.037 176.300 0.251 0.000 1.128 34 D CA 0.003 54.116 54.000 0.189 0.000 0.884 34 D CB 1.590 42.510 40.800 0.199 0.000 1.194 34 D HN 0.130 nan 8.370 nan 0.000 0.441 35 V N 3.845 123.915 119.914 0.260 0.000 2.356 35 V HA 0.131 4.250 4.120 -0.002 0.000 0.258 35 V C 0.441 176.696 176.094 0.268 0.000 1.065 35 V CA -0.088 62.389 62.300 0.295 0.000 0.935 35 V CB 0.551 32.534 31.823 0.266 0.000 1.061 35 V HN 0.476 nan 8.190 nan 0.000 0.484 36 T N 6.753 121.467 114.554 0.266 0.000 2.799 36 T HA 0.596 4.945 4.350 -0.002 0.000 0.286 36 T C -0.473 174.349 174.700 0.204 0.000 0.973 36 T CA -0.247 61.986 62.100 0.222 0.000 1.035 36 T CB 1.409 70.402 68.868 0.207 0.000 0.932 36 T HN 0.347 nan 8.240 nan 0.000 0.469 37 L N 4.428 125.753 121.223 0.170 0.000 2.362 37 L HA 0.672 5.011 4.340 -0.002 0.000 0.275 37 L C -1.255 175.706 176.870 0.151 0.000 0.998 37 L CA -0.616 54.320 54.840 0.160 0.000 0.820 37 L CB 1.195 43.336 42.059 0.137 0.000 1.270 37 L HN 0.634 nan 8.230 nan 0.000 0.415 38 I N 6.459 127.116 120.570 0.145 0.000 2.389 38 I HA 0.461 4.630 4.170 -0.002 0.000 0.288 38 I C -0.197 175.999 176.117 0.132 0.000 0.999 38 I CA -0.551 60.837 61.300 0.147 0.000 1.129 38 I CB 1.435 39.496 38.000 0.102 0.000 1.288 38 I HN 0.607 nan 8.210 nan 0.000 0.444 39 I N 2.713 123.369 120.570 0.142 0.000 3.067 39 I HA 1.084 5.252 4.170 -0.002 0.000 0.312 39 I C -0.091 176.134 176.117 0.180 0.000 1.073 39 I CA -0.663 60.731 61.300 0.156 0.000 1.016 39 I CB 2.451 40.532 38.000 0.135 0.000 1.227 39 I HN 0.620 nan 8.210 nan 0.000 0.456 40 G N 1.676 110.612 108.800 0.226 0.000 2.347 40 G HA2 0.326 4.285 3.960 -0.002 0.000 0.303 40 G HA3 0.326 4.285 3.960 -0.002 0.000 0.303 40 G C -3.413 171.551 174.900 0.107 0.000 1.481 40 G CA -0.801 44.371 45.100 0.121 0.000 0.914 40 G HN 0.556 nan 8.290 nan 0.000 0.638 41 P HA 0.109 nan 4.420 nan 0.000 0.271 41 P C 0.057 177.477 177.300 0.199 0.000 1.233 41 P CA -0.192 62.937 63.100 0.048 0.000 0.789 41 P CB 0.554 32.189 31.700 -0.109 0.000 0.951 42 N N -0.299 118.516 118.700 0.193 0.000 2.407 42 N HA 0.267 5.005 4.740 -0.002 0.000 0.250 42 N C 1.331 176.884 175.510 0.072 0.000 1.236 42 N CA 1.114 54.209 53.050 0.076 0.000 0.879 42 N CB -0.328 38.146 38.487 -0.022 0.000 1.088 42 N HN 0.774 nan 8.380 nan 0.000 0.450 43 G N 0.070 108.907 108.800 0.061 0.000 2.159 43 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.256 43 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.256 43 G C 0.830 175.791 174.900 0.101 0.000 0.977 43 G CA 0.523 45.665 45.100 0.070 0.000 0.652 43 G HN 0.687 nan 8.290 nan 0.000 0.531 44 S N -0.496 115.261 115.700 0.094 0.000 2.603 44 S HA 0.418 4.886 4.470 -0.002 0.000 0.220 44 S C 2.062 176.697 174.600 0.059 0.000 0.967 44 S CA 1.280 59.522 58.200 0.071 0.000 0.920 44 S CB 0.281 63.551 63.200 0.117 0.000 0.773 44 S HN 2.348 nan 8.310 nan 0.000 0.529 45 G N 1.384 110.237 108.800 0.088 0.000 2.148 45 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.203 45 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.203 45 G C 0.699 175.637 174.900 0.063 0.000 0.993 45 G CA 0.228 45.378 45.100 0.083 0.000 0.661 45 G HN 0.512 nan 8.290 nan 0.000 0.518 46 K N 0.623 121.063 120.400 0.066 0.000 2.002 46 K HA -0.009 4.309 4.320 -0.002 0.000 0.209 46 K C 2.593 179.221 176.600 0.048 0.000 1.048 46 K CA 1.689 58.009 56.287 0.056 0.000 0.930 46 K CB -0.312 32.234 32.500 0.075 0.000 0.714 46 K HN 0.282 nan 8.250 nan 0.000 0.438 47 S N 0.726 116.456 115.700 0.050 0.000 2.382 47 S HA -0.114 4.355 4.470 -0.002 0.000 0.228 47 S C 2.048 176.683 174.600 0.058 0.000 1.027 47 S CA 1.623 59.843 58.200 0.033 0.000 0.991 47 S CB -0.367 62.841 63.200 0.013 0.000 0.823 47 S HN 0.339 nan 8.310 nan 0.000 0.469 48 T N 2.757 117.372 114.554 0.102 0.000 2.746 48 T HA -0.065 4.284 4.350 -0.002 0.000 0.267 48 T C 1.778 176.529 174.700 0.085 0.000 1.039 48 T CA 1.191 63.384 62.100 0.156 0.000 1.142 48 T CB -0.468 68.551 68.868 0.251 0.000 0.866 48 T HN 0.224 nan 8.240 nan 0.000 0.444 49 L N 0.776 122.024 121.223 0.040 0.000 2.017 49 L HA -0.006 4.333 4.340 -0.002 0.000 0.208 49 L C 2.051 178.928 176.870 0.011 0.000 1.073 49 L CA 1.591 56.432 54.840 0.002 0.000 0.745 49 L CB -0.710 41.334 42.059 -0.026 0.000 0.894 49 L HN 0.113 nan 8.230 nan 0.000 0.432 50 I N 0.258 120.841 120.570 0.021 0.000 2.315 50 I HA -0.232 3.937 4.170 -0.002 0.000 0.248 50 I C 2.133 178.283 176.117 0.055 0.000 1.117 50 I CA 1.063 62.377 61.300 0.023 0.000 1.404 50 I CB -0.808 37.197 38.000 0.010 0.000 1.071 50 I HN 0.360 nan 8.210 nan 0.000 0.419 51 N N -0.177 118.571 118.700 0.080 0.000 2.244 51 N HA -0.086 4.653 4.740 -0.002 0.000 0.183 51 N C 2.001 177.607 175.510 0.160 0.000 1.016 51 N CA 0.997 54.145 53.050 0.163 0.000 0.866 51 N CB -0.266 38.318 38.487 0.163 0.000 0.980 51 N HN 0.185 nan 8.380 nan 0.000 0.430 52 V N 1.392 121.357 119.914 0.085 0.000 2.323 52 V HA -0.092 4.027 4.120 -0.002 0.000 0.244 52 V C 2.217 178.314 176.094 0.004 0.000 1.041 52 V CA 0.987 63.308 62.300 0.035 0.000 1.025 52 V CB -0.278 31.542 31.823 -0.006 0.000 0.656 52 V HN 0.195 nan 8.190 nan 0.000 0.451 53 I N 1.063 121.634 120.570 0.002 0.000 2.286 53 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 53 I C 2.114 178.212 176.117 -0.031 0.000 1.115 53 I CA 2.023 63.310 61.300 -0.022 0.000 1.392 53 I CB -0.470 37.524 38.000 -0.010 0.000 1.065 53 I HN 0.487 nan 8.210 nan 0.000 0.418 54 T N -2.162 112.406 114.554 0.024 0.000 3.244 54 T HA 0.401 4.749 4.350 -0.002 0.000 0.254 54 T C 1.265 175.958 174.700 -0.012 0.000 1.024 54 T CA 0.186 62.307 62.100 0.035 0.000 0.920 54 T CB 0.292 69.231 68.868 0.118 0.000 1.042 54 T HN 0.534 nan 8.240 nan 0.000 0.572 55 G N 0.857 109.619 108.800 -0.064 0.000 2.148 55 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.254 55 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.254 55 G C 0.246 174.975 174.900 -0.286 0.000 0.981 55 G CA 0.163 45.153 45.100 -0.184 0.000 0.670 55 G HN 0.558 nan 8.290 nan 0.000 0.528 56 F N -0.215 119.752 119.950 0.029 0.000 2.749 56 F HA 0.548 5.073 4.527 -0.002 0.000 0.300 56 F C 1.245 177.082 175.800 0.061 0.000 1.103 56 F CA 0.374 58.406 58.000 0.053 0.000 1.342 56 F CB 0.479 39.516 39.000 0.063 0.000 1.098 56 F HN 0.116 nan 8.300 nan 0.000 0.586 57 L N 0.320 121.647 121.223 0.175 0.000 2.505 57 L HA 0.364 4.703 4.340 -0.002 0.000 0.259 57 L C -0.801 176.102 176.870 0.055 0.000 0.952 57 L CA -1.125 53.798 54.840 0.138 0.000 0.840 57 L CB 2.069 44.237 42.059 0.182 0.000 1.358 57 L HN -0.365 nan 8.230 nan 0.000 0.409 58 K N 1.678 122.097 120.400 0.031 0.000 2.144 58 K HA 0.649 4.967 4.320 -0.002 0.000 0.270 58 K C -0.227 176.356 176.600 -0.029 0.000 1.005 58 K CA -0.433 55.849 56.287 -0.008 0.000 0.932 58 K CB 1.936 34.431 32.500 -0.008 0.000 1.021 58 K HN 0.649 nan 8.250 nan 0.000 0.462 59 A N 2.091 124.884 122.820 -0.046 0.000 2.363 59 A HA 0.161 4.480 4.320 -0.002 0.000 0.270 59 A C 0.349 177.904 177.584 -0.048 0.000 1.121 59 A CA -0.373 51.627 52.037 -0.061 0.000 0.800 59 A CB 0.200 19.158 19.000 -0.069 0.000 1.052 59 A HN 0.647 nan 8.150 nan 0.000 0.493 60 D N 0.407 120.783 120.400 -0.040 0.000 2.249 60 D HA 0.053 4.692 4.640 -0.002 0.000 0.205 60 D C 0.353 176.648 176.300 -0.008 0.000 0.962 60 D CA 1.258 55.253 54.000 -0.008 0.000 0.860 60 D CB 0.465 41.298 40.800 0.054 0.000 0.955 60 D HN 0.770 nan 8.370 nan 0.000 0.505 61 E N -0.904 119.283 120.200 -0.022 0.000 2.335 61 E HA 0.489 4.837 4.350 -0.002 0.000 0.280 61 E C -0.791 175.784 176.600 -0.042 0.000 0.918 61 E CA -0.554 55.832 56.400 -0.023 0.000 0.765 61 E CB 1.795 31.492 29.700 -0.005 0.000 1.218 61 E HN 0.071 nan 8.360 nan 0.000 0.425 62 G N 2.441 111.216 108.800 -0.041 0.000 2.406 62 G HA2 0.083 4.042 3.960 -0.002 0.000 0.680 62 G HA3 0.083 4.042 3.960 -0.002 0.000 0.680 62 G C -1.613 173.239 174.900 -0.080 0.000 1.338 62 G CA -1.060 44.011 45.100 -0.049 0.000 0.941 62 G HN 0.357 nan 8.290 nan 0.000 0.633 63 R N -1.026 119.417 120.500 -0.095 0.000 2.740 63 R HA 0.796 5.135 4.340 -0.002 0.000 0.282 63 R C -0.710 175.434 176.300 -0.260 0.000 0.969 63 R CA -0.813 55.149 56.100 -0.229 0.000 0.918 63 R CB 1.962 32.104 30.300 -0.263 0.000 1.175 63 R HN 0.742 nan 8.270 nan 0.000 0.464 64 V N 3.270 122.946 119.914 -0.396 0.000 2.531 64 V HA 0.447 4.566 4.120 -0.002 0.000 0.301 64 V C -1.327 174.534 176.094 -0.387 0.000 1.034 64 V CA -0.806 61.343 62.300 -0.251 0.000 0.865 64 V CB 1.620 33.355 31.823 -0.146 0.000 0.995 64 V HN 0.567 nan 8.190 nan 0.000 0.424 65 Y N 4.163 124.486 120.300 0.038 0.000 2.350 65 Y HA 0.601 5.150 4.550 -0.002 0.000 0.338 65 Y C -0.592 175.386 175.900 0.131 0.000 0.961 65 Y CA -0.856 57.280 58.100 0.060 0.000 1.100 65 Y CB 1.975 40.456 38.460 0.035 0.000 1.179 65 Y HN 0.615 nan 8.280 nan 0.000 0.454 66 F N 3.918 123.944 119.950 0.127 0.000 2.347 66 F HA 0.375 4.900 4.527 -0.002 0.000 0.366 66 F C 0.352 176.235 175.800 0.137 0.000 1.107 66 F CA -1.039 57.020 58.000 0.097 0.000 1.058 66 F CB 0.452 39.480 39.000 0.046 0.000 1.236 66 F HN 0.777 nan 8.300 nan 0.000 0.456 67 E N 3.616 123.640 120.200 -0.295 0.000 2.791 67 E HA -0.366 3.983 4.350 -0.002 0.000 0.271 67 E C 0.344 176.927 176.600 -0.028 0.000 1.044 67 E CA 0.714 56.984 56.400 -0.217 0.000 0.814 67 E CB -1.129 28.411 29.700 -0.266 0.000 1.400 67 E HN 0.854 nan 8.360 nan 0.000 0.423 68 N N -1.090 117.633 118.700 0.038 0.000 2.965 68 N HA -0.160 4.579 4.740 -0.002 0.000 0.232 68 N C -0.610 175.028 175.510 0.212 0.000 0.913 68 N CA 1.864 54.937 53.050 0.038 0.000 0.981 68 N CB -0.628 37.817 38.487 -0.071 0.000 1.077 68 N HN 0.376 nan 8.380 nan 0.000 0.589 69 K N 1.494 122.048 120.400 0.257 0.000 2.285 69 K HA 0.116 4.435 4.320 -0.002 0.000 0.286 69 K C -0.233 176.544 176.600 0.294 0.000 1.072 69 K CA -0.537 55.925 56.287 0.291 0.000 0.913 69 K CB 0.736 33.451 32.500 0.358 0.000 1.067 69 K HN 0.016 nan 8.250 nan 0.000 0.479 70 D N 4.414 124.970 120.400 0.260 0.000 2.356 70 D HA -0.050 4.589 4.640 -0.002 0.000 0.272 70 D C 0.566 176.782 176.300 -0.141 0.000 1.337 70 D CA -0.007 53.966 54.000 -0.045 0.000 0.970 70 D CB 0.265 41.050 40.800 -0.026 0.000 1.092 70 D HN 0.535 nan 8.370 nan 0.000 0.516 71 I N 0.307 120.742 120.570 -0.226 0.000 3.904 71 I HA 0.172 4.341 4.170 -0.002 0.000 0.333 71 I C 0.248 176.216 176.117 -0.249 0.000 1.361 71 I CA -0.606 60.505 61.300 -0.316 0.000 1.116 71 I CB -0.083 37.665 38.000 -0.419 0.000 1.028 71 I HN -0.071 nan 8.210 nan 0.000 0.398 72 T N 3.644 118.052 114.554 -0.243 0.000 2.778 72 T HA -0.021 4.328 4.350 -0.002 0.000 0.282 72 T C 0.585 175.199 174.700 -0.144 0.000 0.983 72 T CA 0.587 62.568 62.100 -0.199 0.000 1.193 72 T CB -0.294 68.448 68.868 -0.210 0.000 0.938 72 T HN 0.608 nan 8.240 nan 0.000 0.523 73 N N 1.184 119.811 118.700 -0.121 0.000 2.818 73 N HA -0.147 4.592 4.740 -0.002 0.000 0.250 73 N C -0.456 174.998 175.510 -0.093 0.000 1.108 73 N CA 0.847 53.842 53.050 -0.092 0.000 0.745 73 N CB -0.818 37.627 38.487 -0.071 0.000 1.104 73 N HN 0.660 nan 8.380 nan 0.000 0.557 74 K N 0.986 121.313 120.400 -0.122 0.000 2.130 74 K HA 0.265 4.583 4.320 -0.002 0.000 0.268 74 K C 0.588 177.120 176.600 -0.114 0.000 0.983 74 K CA -0.694 55.528 56.287 -0.109 0.000 0.893 74 K CB 1.509 33.922 32.500 -0.144 0.000 1.066 74 K HN 0.000 nan 8.250 nan 0.000 0.450 75 E N 2.666 122.810 120.200 -0.093 0.000 2.408 75 E HA -0.001 4.348 4.350 -0.002 0.000 0.259 75 E C -1.659 174.861 176.600 -0.134 0.000 1.110 75 E CA -1.730 54.585 56.400 -0.141 0.000 0.929 75 E CB 0.140 29.776 29.700 -0.106 0.000 0.971 75 E HN 0.345 nan 8.360 nan 0.000 0.438 76 P HA -0.226 nan 4.420 nan 0.000 0.217 76 P C 1.024 178.314 177.300 -0.016 0.000 1.151 76 P CA 2.005 65.023 63.100 -0.137 0.000 0.849 76 P CB 0.050 31.630 31.700 -0.201 0.000 0.787 77 A N -0.161 122.651 122.820 -0.015 0.000 1.972 77 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 77 A C 2.349 180.041 177.584 0.180 0.000 1.169 77 A CA 1.750 53.825 52.037 0.064 0.000 0.635 77 A CB -1.159 17.876 19.000 0.059 0.000 0.810 77 A HN 0.227 nan 8.150 nan 0.000 0.446 78 E N -0.346 119.965 120.200 0.185 0.000 2.086 78 E HA -0.005 4.344 4.350 -0.002 0.000 0.190 78 E C 1.872 178.679 176.600 0.344 0.000 0.975 78 E CA 0.368 56.974 56.400 0.344 0.000 0.813 78 E CB -0.114 29.711 29.700 0.208 0.000 0.768 78 E HN 0.612 nan 8.360 nan 0.000 0.457 79 L N 0.845 122.148 121.223 0.134 0.000 2.191 79 L HA -0.193 4.146 4.340 -0.002 0.000 0.212 79 L C 2.547 179.460 176.870 0.072 0.000 1.103 79 L CA 1.018 55.885 54.840 0.045 0.000 0.769 79 L CB -0.608 41.391 42.059 -0.099 0.000 0.908 79 L HN 0.332 nan 8.230 nan 0.000 0.438 80 Y N 0.869 121.128 120.300 -0.069 0.000 2.224 80 Y HA -0.283 4.266 4.550 -0.002 0.000 0.289 80 Y C 2.409 178.218 175.900 -0.151 0.000 1.146 80 Y CA 1.690 59.697 58.100 -0.155 0.000 1.182 80 Y CB -0.728 37.581 38.460 -0.252 0.000 0.983 80 Y HN 0.245 nan 8.280 nan 0.000 0.524 81 H N -2.117 116.744 119.070 -0.348 0.000 2.457 81 H HA -0.092 4.463 4.556 -0.002 0.000 0.294 81 H C 1.195 176.354 175.328 -0.282 0.000 1.064 81 H CA 1.832 57.605 56.048 -0.457 0.000 1.330 81 H CB -0.348 29.235 29.762 -0.298 0.000 1.395 81 H HN 0.395 nan 8.280 nan 0.000 0.541 82 Y N -0.611 119.645 120.300 -0.073 0.000 2.546 82 Y HA 0.132 4.681 4.550 -0.002 0.000 0.287 82 Y C 1.794 177.668 175.900 -0.043 0.000 1.158 82 Y CA 0.653 58.739 58.100 -0.024 0.000 1.307 82 Y CB 0.471 38.892 38.460 -0.065 0.000 1.036 82 Y HN 0.344 nan 8.280 nan 0.000 0.532 83 G N 0.501 109.295 108.800 -0.011 0.000 2.134 83 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.209 83 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.209 83 G C -0.121 174.710 174.900 -0.116 0.000 0.993 83 G CA -0.157 44.944 45.100 0.001 0.000 0.669 83 G HN 0.252 nan 8.290 nan 0.000 0.519 84 I N 0.671 121.095 120.570 -0.243 0.000 2.339 84 I HA 0.640 4.809 4.170 -0.002 0.000 0.290 84 I C 0.162 176.226 176.117 -0.089 0.000 0.994 84 I CA -1.045 60.088 61.300 -0.279 0.000 1.191 84 I CB 1.758 39.472 38.000 -0.477 0.000 1.343 84 I HN -0.004 nan 8.210 nan 0.000 0.458 85 V N 7.232 127.114 119.914 -0.055 0.000 3.074 85 V HA 0.623 4.742 4.120 -0.002 0.000 0.314 85 V C -0.883 175.192 176.094 -0.031 0.000 1.117 85 V CA -0.609 61.694 62.300 0.005 0.000 1.014 85 V CB 2.691 34.534 31.823 0.032 0.000 1.057 85 V HN 0.808 nan 8.190 nan 0.000 0.438 86 R N 1.530 122.008 120.500 -0.036 0.000 2.686 86 R HA 0.647 4.986 4.340 -0.002 0.000 0.286 86 R C -0.708 175.423 176.300 -0.281 0.000 0.969 86 R CA -0.239 55.734 56.100 -0.211 0.000 0.898 86 R CB 2.024 32.111 30.300 -0.355 0.000 1.183 86 R HN 0.918 nan 8.270 nan 0.000 0.456 87 T N 0.320 114.719 114.554 -0.257 0.000 2.909 87 T HA 0.485 4.833 4.350 -0.002 0.000 0.289 87 T C -0.296 174.220 174.700 -0.308 0.000 1.005 87 T CA -0.322 61.699 62.100 -0.132 0.000 1.084 87 T CB 0.591 69.432 68.868 -0.046 0.000 0.975 87 T HN 0.278 nan 8.240 nan 0.000 0.509 88 F N 0.295 120.229 119.950 -0.026 0.000 2.563 88 F HA 0.449 4.975 4.527 -0.002 0.000 0.316 88 F C 0.532 176.308 175.800 -0.039 0.000 1.076 88 F CA -1.215 56.759 58.000 -0.043 0.000 0.921 88 F CB 2.313 41.287 39.000 -0.044 0.000 1.209 88 F HN 0.620 nan 8.300 nan 0.000 0.462 89 Q N 0.880 120.768 119.800 0.146 0.000 2.364 89 Q HA 0.196 4.534 4.340 -0.002 0.000 0.267 89 Q C -0.601 175.439 176.000 0.067 0.000 0.999 89 Q CA -0.134 55.711 55.803 0.071 0.000 0.886 89 Q CB 0.852 29.613 28.738 0.039 0.000 1.243 89 Q HN 0.684 nan 8.270 nan 0.000 0.415 90 T N 6.807 121.380 114.554 0.031 0.000 2.769 90 T HA 0.216 4.564 4.350 -0.002 0.000 0.293 90 T C -2.271 172.425 174.700 -0.006 0.000 0.931 90 T CA -1.052 61.052 62.100 0.007 0.000 1.139 90 T CB 0.467 69.332 68.868 -0.006 0.000 0.881 90 T HN 0.495 nan 8.240 nan 0.000 0.532 91 P HA 0.163 nan 4.420 nan 0.000 0.272 91 P C 1.102 178.382 177.300 -0.033 0.000 1.230 91 P CA -0.480 62.605 63.100 -0.025 0.000 0.788 91 P CB 0.622 32.290 31.700 -0.052 0.000 0.949 92 Q N 1.496 121.282 119.800 -0.023 0.000 2.135 92 Q HA -0.134 4.205 4.340 -0.002 0.000 0.204 92 Q C -0.719 175.258 176.000 -0.039 0.000 0.981 92 Q CA 2.309 58.098 55.803 -0.024 0.000 0.856 92 Q CB -2.134 26.598 28.738 -0.010 0.000 0.902 92 Q HN 0.520 nan 8.270 nan 0.000 0.425 93 P HA -0.065 nan 4.420 nan 0.000 0.219 93 P C 1.389 178.641 177.300 -0.081 0.000 1.150 93 P CA 0.758 63.811 63.100 -0.080 0.000 0.814 93 P CB -0.082 31.537 31.700 -0.135 0.000 0.787 94 L N -0.575 120.596 121.223 -0.087 0.000 2.265 94 L HA -0.132 4.207 4.340 -0.002 0.000 0.215 94 L C 1.857 178.693 176.870 -0.056 0.000 1.117 94 L CA 1.504 56.298 54.840 -0.077 0.000 0.782 94 L CB -0.702 41.311 42.059 -0.077 0.000 0.914 94 L HN 0.070 nan 8.230 nan 0.000 0.441 95 K N -0.376 119.996 120.400 -0.047 0.000 2.504 95 K HA -0.087 4.232 4.320 -0.002 0.000 0.195 95 K C 1.541 178.119 176.600 -0.037 0.000 1.036 95 K CA 0.424 56.689 56.287 -0.038 0.000 0.984 95 K CB 0.197 32.679 32.500 -0.029 0.000 0.788 95 K HN 0.163 nan 8.250 nan 0.000 0.488 96 E N -0.030 120.146 120.200 -0.040 0.000 2.447 96 E HA 0.108 4.456 4.350 -0.002 0.000 0.195 96 E C 0.408 176.986 176.600 -0.037 0.000 1.028 96 E CA 0.419 56.798 56.400 -0.035 0.000 0.876 96 E CB 0.333 30.014 29.700 -0.033 0.000 0.885 96 E HN 0.307 nan 8.360 nan 0.000 0.500 97 M N 0.369 119.943 119.600 -0.043 0.000 2.528 97 M HA 0.175 4.654 4.480 -0.002 0.000 0.318 97 M C 0.723 176.996 176.300 -0.045 0.000 1.195 97 M CA -0.539 54.737 55.300 -0.040 0.000 1.000 97 M CB 1.365 33.938 32.600 -0.044 0.000 1.615 97 M HN -0.181 nan 8.290 nan 0.000 0.469 98 T N -1.423 113.105 114.554 -0.043 0.000 2.813 98 T HA 0.182 4.531 4.350 -0.002 0.000 0.297 98 T C 1.122 175.788 174.700 -0.056 0.000 1.036 98 T CA -0.911 61.155 62.100 -0.057 0.000 1.044 98 T CB 0.665 69.500 68.868 -0.055 0.000 0.993 98 T HN 0.410 nan 8.240 nan 0.000 0.535 99 V N 1.678 121.551 119.914 -0.068 0.000 2.332 99 V HA -0.132 3.987 4.120 -0.002 0.000 0.248 99 V C 2.542 178.596 176.094 -0.067 0.000 1.055 99 V CA 1.964 64.225 62.300 -0.064 0.000 1.038 99 V CB -1.100 30.682 31.823 -0.068 0.000 0.651 99 V HN 0.831 nan 8.190 nan 0.000 0.450 100 L N 0.183 121.373 121.223 -0.056 0.000 2.046 100 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 100 L C 2.339 179.163 176.870 -0.077 0.000 1.077 100 L CA 1.962 56.741 54.840 -0.101 0.000 0.747 100 L CB -0.705 41.333 42.059 -0.036 0.000 0.896 100 L HN 0.367 nan 8.230 nan 0.000 0.432 101 E N -0.687 119.490 120.200 -0.038 0.000 2.110 101 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 101 E C 1.990 178.560 176.600 -0.050 0.000 0.988 101 E CA 1.056 57.438 56.400 -0.030 0.000 0.804 101 E CB -0.182 29.507 29.700 -0.018 0.000 0.745 101 E HN 0.554 nan 8.360 nan 0.000 0.458 102 N N 0.425 119.091 118.700 -0.057 0.000 2.205 102 N HA -0.148 4.591 4.740 -0.002 0.000 0.186 102 N C 1.785 177.257 175.510 -0.065 0.000 1.015 102 N CA 0.911 53.924 53.050 -0.061 0.000 0.862 102 N CB 0.050 38.505 38.487 -0.055 0.000 0.986 102 N HN 0.198 nan 8.380 nan 0.000 0.429 103 L N 0.414 121.593 121.223 -0.074 0.000 2.209 103 L HA 0.002 4.340 4.340 -0.002 0.000 0.207 103 L C 2.164 178.989 176.870 -0.075 0.000 1.094 103 L CA 0.424 55.217 54.840 -0.078 0.000 0.790 103 L CB -0.245 41.753 42.059 -0.103 0.000 0.932 103 L HN 0.086 nan 8.230 nan 0.000 0.447 104 L N 0.364 121.545 121.223 -0.070 0.000 2.179 104 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 104 L C 2.515 179.356 176.870 -0.049 0.000 1.096 104 L CA 0.867 55.677 54.840 -0.050 0.000 0.779 104 L CB -0.407 41.636 42.059 -0.026 0.000 0.922 104 L HN 0.306 nan 8.230 nan 0.000 0.443 105 I N -2.431 118.103 120.570 -0.060 0.000 2.850 105 I HA -0.056 4.113 4.170 -0.002 0.000 0.266 105 I C 2.017 178.067 176.117 -0.111 0.000 1.257 105 I CA 1.273 62.527 61.300 -0.076 0.000 1.465 105 I CB -0.771 37.177 38.000 -0.087 0.000 1.091 105 I HN 0.079 nan 8.210 nan 0.000 0.467 106 G N 0.767 109.498 108.800 -0.116 0.000 2.848 106 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.208 106 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.208 106 G C 1.344 176.139 174.900 -0.175 0.000 1.152 106 G CA -0.008 44.998 45.100 -0.156 0.000 0.789 106 G HN 0.414 nan 8.290 nan 0.000 0.531 107 E N -0.080 120.046 120.200 -0.122 0.000 2.435 107 E HA 0.068 4.417 4.350 -0.002 0.000 0.195 107 E C 2.014 178.552 176.600 -0.102 0.000 1.029 107 E CA -0.090 56.248 56.400 -0.103 0.000 0.865 107 E CB 0.399 30.072 29.700 -0.046 0.000 0.833 107 E HN 0.587 nan 8.360 nan 0.000 0.510 108 I N -0.271 120.231 120.570 -0.114 0.000 2.260 108 I HA -0.096 4.073 4.170 -0.002 0.000 0.237 108 I C 0.446 176.477 176.117 -0.143 0.000 1.075 108 I CA 0.840 62.080 61.300 -0.101 0.000 1.376 108 I CB 0.462 38.413 38.000 -0.082 0.000 1.107 108 I HN -0.091 nan 8.210 nan 0.000 0.420 109 C N 3.400 122.564 119.300 -0.226 0.000 2.376 109 C HA 0.441 4.899 4.460 -0.002 0.000 0.341 109 C C -2.408 172.389 174.990 -0.322 0.000 1.106 109 C CA -1.387 57.453 59.018 -0.297 0.000 1.631 109 C CB -0.990 26.471 27.740 -0.465 0.000 1.649 109 C HN 0.260 nan 8.230 nan 0.000 0.456 110 P HA 0.255 nan 4.420 nan 0.000 0.266 110 P C 0.998 177.901 177.300 -0.661 0.000 1.215 110 P CA 1.530 64.250 63.100 -0.634 0.000 0.763 110 P CB 0.329 31.442 31.700 -0.977 0.000 0.806 111 G N 1.869 110.410 108.800 -0.431 0.000 2.179 111 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.260 111 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.260 111 G C 0.092 174.997 174.900 0.009 0.000 0.977 111 G CA -0.143 44.867 45.100 -0.149 0.000 0.641 111 G HN 0.536 nan 8.290 nan 0.000 0.533 112 E N 0.471 120.567 120.200 -0.172 0.000 2.239 112 E HA 0.557 4.906 4.350 -0.002 0.000 0.261 112 E C 0.899 177.077 176.600 -0.703 0.000 1.016 112 E CA -0.119 56.138 56.400 -0.239 0.000 0.882 112 E CB 0.977 30.514 29.700 -0.271 0.000 1.190 112 E HN 0.482 nan 8.360 nan 0.000 0.415 113 S N 0.628 115.796 115.700 -0.885 0.000 2.563 113 S HA 0.004 4.472 4.470 -0.002 0.000 0.284 113 S C -2.007 172.171 174.600 -0.703 0.000 1.331 113 S CA -0.989 56.421 58.200 -1.316 0.000 1.047 113 S CB 0.618 63.483 63.200 -0.559 0.000 0.859 113 S HN 0.249 nan 8.310 nan 0.000 0.514 114 P HA -0.027 nan 4.420 nan 0.000 0.218 114 P C 1.461 178.623 177.300 -0.229 0.000 1.149 114 P CA 0.765 63.680 63.100 -0.308 0.000 0.817 114 P CB -0.006 31.576 31.700 -0.197 0.000 0.785 115 L N -1.083 120.043 121.223 -0.162 0.000 2.083 115 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 115 L C 2.072 178.995 176.870 0.088 0.000 1.083 115 L CA 1.413 56.242 54.840 -0.017 0.000 0.752 115 L CB -0.781 41.361 42.059 0.139 0.000 0.899 115 L HN -0.005 nan 8.230 nan 0.000 0.433 116 N N -0.532 118.125 118.700 -0.071 0.000 2.058 116 N HA -0.164 4.575 4.740 -0.002 0.000 0.191 116 N C 2.032 177.286 175.510 -0.426 0.000 1.037 116 N CA 1.597 54.512 53.050 -0.225 0.000 0.848 116 N CB -0.410 37.843 38.487 -0.389 0.000 1.021 116 N HN 0.081 nan 8.380 nan 0.000 0.422 117 S N 0.470 115.950 115.700 -0.366 0.000 2.382 117 S HA -0.051 4.418 4.470 -0.002 0.000 0.228 117 S C 1.768 176.282 174.600 -0.142 0.000 1.027 117 S CA 0.458 58.486 58.200 -0.286 0.000 0.991 117 S CB -0.276 62.772 63.200 -0.253 0.000 0.823 117 S HN 0.207 nan 8.310 nan 0.000 0.469 118 L N 0.209 121.326 121.223 -0.176 0.000 2.275 118 L HA 0.149 4.487 4.340 -0.002 0.000 0.215 118 L C 1.087 177.806 176.870 -0.251 0.000 1.119 118 L CA 1.600 56.289 54.840 -0.253 0.000 0.790 118 L CB -0.463 41.349 42.059 -0.412 0.000 0.919 118 L HN 0.213 nan 8.230 nan 0.000 0.443 119 F N -2.509 117.515 119.950 0.124 0.000 2.727 119 F HA 0.110 4.636 4.527 -0.002 0.000 0.302 119 F C 0.891 176.868 175.800 0.295 0.000 1.097 119 F CA 0.132 58.249 58.000 0.195 0.000 1.330 119 F CB -0.088 39.028 39.000 0.192 0.000 1.084 119 F HN 0.053 nan 8.300 nan 0.000 0.578 120 Y N -0.514 119.827 120.300 0.068 0.000 2.481 120 Y HA 0.203 4.752 4.550 -0.002 0.000 0.247 120 Y C 1.110 176.983 175.900 -0.044 0.000 1.151 120 Y CA -0.922 57.185 58.100 0.010 0.000 1.238 120 Y CB -0.317 38.134 38.460 -0.015 0.000 1.179 120 Y HN -0.250 nan 8.280 nan 0.000 0.524 121 K N 2.315 122.779 120.400 0.106 0.000 2.383 121 K HA 0.036 4.355 4.320 -0.002 0.000 0.286 121 K C 0.593 177.184 176.600 -0.016 0.000 1.051 121 K CA 0.216 56.507 56.287 0.007 0.000 0.974 121 K CB 1.128 33.619 32.500 -0.014 0.000 0.968 121 K HN 0.267 nan 8.250 nan 0.000 0.475 122 K N 3.663 124.000 120.400 -0.105 0.000 2.108 122 K HA 0.036 4.354 4.320 -0.002 0.000 0.204 122 K C -0.472 176.169 176.600 0.069 0.000 1.036 122 K CA 0.654 56.877 56.287 -0.107 0.000 0.965 122 K CB 0.090 32.376 32.500 -0.358 0.000 0.804 122 K HN 0.673 nan 8.250 nan 0.000 0.454 123 W N 0.798 122.105 121.300 0.012 0.000 3.129 123 W HA 0.456 5.115 4.660 -0.002 0.000 0.333 123 W C -1.267 175.253 176.519 0.002 0.000 1.141 123 W CA -1.433 55.916 57.345 0.006 0.000 1.224 123 W CB 0.273 29.738 29.460 0.009 0.000 1.393 123 W HN -0.274 nan 8.180 nan 0.000 0.499 124 I N 4.278 125.010 120.570 0.270 0.000 2.742 124 I HA 0.018 4.186 4.170 -0.002 0.000 0.287 124 I C -1.581 174.681 176.117 0.242 0.000 1.186 124 I CA -2.266 59.134 61.300 0.166 0.000 1.417 124 I CB -0.670 37.386 38.000 0.093 0.000 1.377 124 I HN 0.247 nan 8.210 nan 0.000 0.556 125 P HA 0.094 nan 4.420 nan 0.000 0.266 125 P C 0.093 177.474 177.300 0.135 0.000 1.195 125 P CA -0.027 63.185 63.100 0.187 0.000 0.768 125 P CB 0.556 32.312 31.700 0.094 0.000 0.838 126 K N 1.787 122.266 120.400 0.133 0.000 3.012 126 K HA 0.159 4.478 4.320 -0.002 0.000 0.207 126 K C -0.245 176.403 176.600 0.081 0.000 1.130 126 K CA -0.071 56.271 56.287 0.092 0.000 1.021 126 K CB 0.742 33.286 32.500 0.074 0.000 0.736 126 K HN 0.553 nan 8.250 nan 0.000 0.448 127 E N 0.903 121.151 120.200 0.081 0.000 2.373 127 E HA -0.030 4.319 4.350 -0.002 0.000 0.263 127 E C 0.896 177.534 176.600 0.064 0.000 1.073 127 E CA -0.118 56.324 56.400 0.070 0.000 0.894 127 E CB 1.099 30.840 29.700 0.070 0.000 1.008 127 E HN 0.056 nan 8.360 nan 0.000 0.420 128 E N 1.922 122.155 120.200 0.056 0.000 2.026 128 E HA -0.307 4.042 4.350 -0.002 0.000 0.206 128 E C 1.586 178.222 176.600 0.060 0.000 1.028 128 E CA 1.968 58.401 56.400 0.055 0.000 0.845 128 E CB -0.105 29.620 29.700 0.041 0.000 0.772 128 E HN 0.502 nan 8.360 nan 0.000 0.462 129 E N -0.580 119.651 120.200 0.052 0.000 2.209 129 E HA -0.163 4.186 4.350 -0.002 0.000 0.196 129 E C 2.056 178.688 176.600 0.053 0.000 0.993 129 E CA 1.475 57.906 56.400 0.050 0.000 0.819 129 E CB -0.170 29.556 29.700 0.043 0.000 0.745 129 E HN 0.421 nan 8.360 nan 0.000 0.477 130 M N -1.058 118.573 119.600 0.052 0.000 2.098 130 M HA -0.128 4.351 4.480 -0.002 0.000 0.262 130 M C 2.143 178.468 176.300 0.041 0.000 1.072 130 M CA 1.137 56.461 55.300 0.041 0.000 1.133 130 M CB -0.296 32.328 32.600 0.040 0.000 1.344 130 M HN 0.015 nan 8.290 nan 0.000 0.414 131 V N 0.617 120.575 119.914 0.074 0.000 2.427 131 V HA -0.204 3.914 4.120 -0.002 0.000 0.248 131 V C 2.051 178.272 176.094 0.211 0.000 1.051 131 V CA 1.691 64.067 62.300 0.127 0.000 1.048 131 V CB -0.837 31.101 31.823 0.192 0.000 0.666 131 V HN 0.474 nan 8.190 nan 0.000 0.456 132 E N 0.139 120.433 120.200 0.157 0.000 2.106 132 E HA -0.255 4.093 4.350 -0.002 0.000 0.192 132 E C 2.240 178.917 176.600 0.129 0.000 0.984 132 E CA 1.241 57.733 56.400 0.154 0.000 0.806 132 E CB -0.113 29.642 29.700 0.092 0.000 0.750 132 E HN 0.534 nan 8.360 nan 0.000 0.458 133 K N 0.880 121.327 120.400 0.079 0.000 2.025 133 K HA -0.128 4.191 4.320 -0.002 0.000 0.207 133 K C 2.179 178.796 176.600 0.029 0.000 1.049 133 K CA 1.129 57.445 56.287 0.049 0.000 0.933 133 K CB -0.103 32.415 32.500 0.029 0.000 0.714 133 K HN 0.066 nan 8.250 nan 0.000 0.438 134 A N 0.600 123.406 122.820 -0.023 0.000 1.865 134 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 134 A C 1.954 179.442 177.584 -0.159 0.000 1.191 134 A CA 1.545 53.498 52.037 -0.139 0.000 0.623 134 A CB -0.914 17.922 19.000 -0.273 0.000 0.826 134 A HN 0.365 nan 8.150 nan 0.000 0.444 135 F N -0.100 119.867 119.950 0.028 0.000 2.234 135 F HA -0.050 4.475 4.527 -0.002 0.000 0.299 135 F C 2.228 178.057 175.800 0.049 0.000 1.087 135 F CA 1.656 59.672 58.000 0.027 0.000 1.340 135 F CB -0.162 38.832 39.000 -0.010 0.000 1.031 135 F HN 0.201 nan 8.300 nan 0.000 0.500 136 K N 0.528 121.049 120.400 0.201 0.000 2.155 136 K HA -0.103 4.216 4.320 -0.002 0.000 0.203 136 K C 2.004 178.702 176.600 0.164 0.000 1.052 136 K CA 1.106 57.489 56.287 0.159 0.000 0.948 136 K CB -0.181 32.387 32.500 0.113 0.000 0.728 136 K HN 0.229 nan 8.250 nan 0.000 0.448 137 I N 0.860 121.502 120.570 0.120 0.000 2.286 137 I HA -0.246 3.922 4.170 -0.002 0.000 0.245 137 I C 1.998 178.224 176.117 0.181 0.000 1.104 137 I CA 0.828 62.206 61.300 0.131 0.000 1.397 137 I CB -0.046 37.981 38.000 0.046 0.000 1.072 137 I HN 0.148 nan 8.210 nan 0.000 0.417 138 L N 0.412 121.707 121.223 0.120 0.000 2.131 138 L HA -0.220 4.118 4.340 -0.002 0.000 0.210 138 L C 2.564 179.533 176.870 0.165 0.000 1.092 138 L CA 1.359 56.271 54.840 0.121 0.000 0.759 138 L CB -0.500 41.625 42.059 0.110 0.000 0.903 138 L HN 0.348 nan 8.230 nan 0.000 0.435 139 E N 0.276 120.596 120.200 0.199 0.000 2.072 139 E HA -0.275 4.073 4.350 -0.002 0.000 0.191 139 E C 2.178 178.880 176.600 0.170 0.000 0.985 139 E CA 1.161 57.666 56.400 0.176 0.000 0.801 139 E CB -0.148 29.654 29.700 0.170 0.000 0.750 139 E HN 0.365 nan 8.360 nan 0.000 0.452 140 F N 1.432 121.441 119.950 0.099 0.000 2.091 140 F HA -0.166 4.360 4.527 -0.002 0.000 0.299 140 F C 1.727 177.616 175.800 0.147 0.000 1.103 140 F CA 1.527 59.596 58.000 0.116 0.000 1.228 140 F CB -0.096 38.964 39.000 0.101 0.000 0.984 140 F HN 0.009 nan 8.300 nan 0.000 0.477 141 L N 0.214 121.447 121.223 0.017 0.000 2.599 141 L HA 0.019 4.357 4.340 -0.002 0.000 0.230 141 L C 0.865 177.712 176.870 -0.039 0.000 1.141 141 L CA 0.426 55.179 54.840 -0.146 0.000 0.877 141 L CB -0.723 41.300 42.059 -0.060 0.000 1.009 141 L HN 0.104 nan 8.230 nan 0.000 0.447 142 K N 0.130 120.545 120.400 0.024 0.000 3.071 142 K HA -0.188 4.130 4.320 -0.002 0.000 0.265 142 K C 0.388 177.042 176.600 0.090 0.000 1.060 142 K CA 0.378 56.708 56.287 0.070 0.000 0.767 142 K CB -1.663 30.877 32.500 0.067 0.000 1.241 142 K HN 0.349 nan 8.250 nan 0.000 0.486 143 L N -0.834 120.429 121.223 0.067 0.000 2.959 143 L HA 0.088 4.427 4.340 -0.002 0.000 0.259 143 L C 1.612 178.506 176.870 0.041 0.000 1.185 143 L CA -0.137 54.712 54.840 0.015 0.000 0.998 143 L CB 0.649 42.695 42.059 -0.021 0.000 1.337 143 L HN 0.101 nan 8.230 nan 0.000 0.555 144 S N 0.115 115.907 115.700 0.153 0.000 2.380 144 S HA -0.249 4.220 4.470 -0.002 0.000 0.229 144 S C 1.943 176.737 174.600 0.323 0.000 1.043 144 S CA 2.000 60.357 58.200 0.262 0.000 1.038 144 S CB -0.457 62.893 63.200 0.250 0.000 0.872 144 S HN 0.649 nan 8.310 nan 0.000 0.456 145 H N 0.792 119.996 119.070 0.224 0.000 2.545 145 H HA 0.121 4.676 4.556 -0.002 0.000 0.282 145 H C 1.294 176.721 175.328 0.165 0.000 1.020 145 H CA 0.747 56.929 56.048 0.223 0.000 1.243 145 H CB -0.361 29.476 29.762 0.125 0.000 1.377 145 H HN 0.378 nan 8.280 nan 0.000 0.581 146 L N 1.268 122.266 121.223 -0.376 0.000 2.628 146 L HA 0.010 4.348 4.340 -0.002 0.000 0.229 146 L C 1.946 178.711 176.870 -0.174 0.000 1.137 146 L CA -0.175 54.460 54.840 -0.341 0.000 0.909 146 L CB -0.434 41.414 42.059 -0.351 0.000 1.137 146 L HN 0.203 nan 8.230 nan 0.000 0.470 147 Y N -0.658 119.640 120.300 -0.004 0.000 2.181 147 Y HA -0.291 4.258 4.550 -0.002 0.000 0.284 147 Y C 1.744 177.657 175.900 0.021 0.000 1.179 147 Y CA 1.590 59.715 58.100 0.040 0.000 1.179 147 Y CB -0.580 38.040 38.460 0.267 0.000 0.973 147 Y HN 0.097 nan 8.280 nan 0.000 0.519 148 D N 0.005 119.856 120.400 -0.914 0.000 2.360 148 D HA 0.055 4.693 4.640 -0.002 0.000 0.210 148 D C 0.245 176.375 176.300 -0.283 0.000 1.047 148 D CA -0.000 53.670 54.000 -0.551 0.000 0.854 148 D CB -0.048 40.352 40.800 -0.666 0.000 0.936 148 D HN 0.196 nan 8.370 nan 0.000 0.514 149 R N 1.461 121.809 120.500 -0.253 0.000 2.537 149 R HA 0.064 4.403 4.340 -0.002 0.000 0.280 149 R C -0.058 176.178 176.300 -0.107 0.000 1.058 149 R CA 0.034 56.044 56.100 -0.150 0.000 1.057 149 R CB 0.320 30.538 30.300 -0.137 0.000 0.973 149 R HN -0.246 nan 8.270 nan 0.000 0.438 150 K N 3.322 123.676 120.400 -0.077 0.000 2.401 150 K HA 0.057 4.375 4.320 -0.002 0.000 0.278 150 K C 0.910 177.478 176.600 -0.054 0.000 1.018 150 K CA 0.502 56.755 56.287 -0.058 0.000 0.981 150 K CB 0.909 33.383 32.500 -0.044 0.000 0.933 150 K HN 0.804 nan 8.250 nan 0.000 0.477 151 A N 3.523 126.313 122.820 -0.050 0.000 1.986 151 A HA -0.154 4.164 4.320 -0.002 0.000 0.220 151 A C 2.067 179.629 177.584 -0.036 0.000 1.171 151 A CA 2.107 54.117 52.037 -0.045 0.000 0.640 151 A CB -0.773 18.201 19.000 -0.043 0.000 0.811 151 A HN 0.958 nan 8.150 nan 0.000 0.451 152 G N -0.713 108.068 108.800 -0.032 0.000 2.470 152 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.220 152 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.220 152 G C 1.235 176.122 174.900 -0.021 0.000 1.121 152 G CA 0.859 45.944 45.100 -0.024 0.000 0.766 152 G HN 0.689 nan 8.290 nan 0.000 0.553 153 E N -0.408 119.777 120.200 -0.025 0.000 2.489 153 E HA 0.217 4.566 4.350 -0.002 0.000 0.193 153 E C 0.547 177.136 176.600 -0.019 0.000 1.057 153 E CA -0.452 55.936 56.400 -0.021 0.000 0.866 153 E CB 0.198 29.884 29.700 -0.023 0.000 0.916 153 E HN 0.351 nan 8.360 nan 0.000 0.500 154 L N 1.238 122.447 121.223 -0.024 0.000 2.456 154 L HA 0.153 4.492 4.340 -0.002 0.000 0.257 154 L C 0.883 177.747 176.870 -0.010 0.000 1.162 154 L CA -0.646 54.181 54.840 -0.021 0.000 0.808 154 L CB 0.801 42.842 42.059 -0.030 0.000 1.136 154 L HN 0.050 nan 8.230 nan 0.000 0.466 155 S N -0.089 115.609 115.700 -0.003 0.000 2.614 155 S HA 0.161 4.629 4.470 -0.002 0.000 0.265 155 S C 1.173 175.772 174.600 -0.000 0.000 1.303 155 S CA -0.283 57.918 58.200 0.003 0.000 1.000 155 S CB 1.277 64.483 63.200 0.011 0.000 0.935 155 S HN 0.789 nan 8.310 nan 0.000 0.551 156 G N 0.831 109.633 108.800 0.003 0.000 2.469 156 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.219 156 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.219 156 G C 1.328 176.230 174.900 0.003 0.000 1.150 156 G CA 0.657 45.758 45.100 0.002 0.000 0.763 156 G HN 1.007 nan 8.290 nan 0.000 0.561 157 G N -0.102 108.703 108.800 0.008 0.000 2.422 157 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.218 157 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.218 157 G C 1.795 176.694 174.900 -0.001 0.000 1.140 157 G CA 0.976 46.083 45.100 0.011 0.000 0.775 157 G HN 0.521 nan 8.290 nan 0.000 0.545 158 Q N -1.027 118.771 119.800 -0.005 0.000 2.123 158 Q HA 0.044 4.383 4.340 -0.002 0.000 0.199 158 Q C 2.399 178.382 176.000 -0.028 0.000 0.966 158 Q CA 1.117 56.908 55.803 -0.019 0.000 0.845 158 Q CB -0.164 28.564 28.738 -0.017 0.000 0.907 158 Q HN 0.464 nan 8.270 nan 0.000 0.439 159 M N 1.010 120.598 119.600 -0.020 0.000 2.159 159 M HA -0.151 4.328 4.480 -0.002 0.000 0.263 159 M C 1.533 177.823 176.300 -0.017 0.000 1.063 159 M CA 1.737 57.026 55.300 -0.020 0.000 1.110 159 M CB 0.135 32.726 32.600 -0.014 0.000 1.374 159 M HN -0.117 nan 8.290 nan 0.000 0.411 160 K N -0.440 119.952 120.400 -0.014 0.000 2.097 160 K HA -0.062 4.257 4.320 -0.002 0.000 0.205 160 K C 1.842 178.426 176.600 -0.027 0.000 1.050 160 K CA 1.325 57.604 56.287 -0.013 0.000 0.938 160 K CB -0.296 32.200 32.500 -0.007 0.000 0.718 160 K HN 0.375 nan 8.250 nan 0.000 0.442 161 L N 0.343 121.537 121.223 -0.048 0.000 2.093 161 L HA -0.156 4.182 4.340 -0.002 0.000 0.208 161 L C 2.191 179.032 176.870 -0.048 0.000 1.085 161 L CA 0.769 55.557 54.840 -0.086 0.000 0.755 161 L CB -0.355 41.608 42.059 -0.159 0.000 0.904 161 L HN 0.002 nan 8.230 nan 0.000 0.435 162 V N -0.076 119.816 119.914 -0.036 0.000 2.515 162 V HA -0.245 3.873 4.120 -0.002 0.000 0.250 162 V C 2.279 178.367 176.094 -0.010 0.000 1.058 162 V CA 1.604 63.888 62.300 -0.026 0.000 1.064 162 V CB -0.415 31.389 31.823 -0.033 0.000 0.675 162 V HN 0.461 nan 8.190 nan 0.000 0.461 163 E N -0.056 120.143 120.200 -0.002 0.000 2.106 163 E HA -0.138 4.211 4.350 -0.002 0.000 0.192 163 E C 2.156 178.773 176.600 0.028 0.000 0.984 163 E CA 1.241 57.653 56.400 0.019 0.000 0.806 163 E CB -0.131 29.582 29.700 0.022 0.000 0.750 163 E HN 0.554 nan 8.360 nan 0.000 0.458 164 I N 0.712 121.294 120.570 0.021 0.000 2.315 164 I HA -0.143 4.025 4.170 -0.002 0.000 0.248 164 I C 2.498 178.638 176.117 0.039 0.000 1.117 164 I CA 0.940 62.266 61.300 0.043 0.000 1.404 164 I CB -0.468 37.562 38.000 0.051 0.000 1.071 164 I HN 0.167 nan 8.210 nan 0.000 0.419 165 G N 0.925 109.741 108.800 0.026 0.000 2.442 165 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.219 165 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.219 165 G C 1.817 176.718 174.900 0.001 0.000 1.141 165 G CA 0.454 45.565 45.100 0.020 0.000 0.763 165 G HN 0.303 nan 8.290 nan 0.000 0.554 166 R N 0.452 120.954 120.500 0.002 0.000 2.073 166 R HA 0.024 4.363 4.340 -0.002 0.000 0.234 166 R C 3.059 179.363 176.300 0.006 0.000 1.134 166 R CA 1.141 57.239 56.100 -0.004 0.000 0.952 166 R CB -0.434 29.872 30.300 0.011 0.000 0.850 166 R HN 0.344 nan 8.270 nan 0.000 0.433 167 A N 1.373 124.210 122.820 0.028 0.000 1.940 167 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 167 A C 2.172 179.757 177.584 0.002 0.000 1.176 167 A CA 1.232 53.285 52.037 0.027 0.000 0.631 167 A CB -0.567 18.452 19.000 0.031 0.000 0.814 167 A HN 0.193 nan 8.150 nan 0.000 0.446 168 L N -0.952 120.265 121.223 -0.009 0.000 2.201 168 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 168 L C 2.644 179.501 176.870 -0.021 0.000 1.105 168 L CA 0.596 55.416 54.840 -0.033 0.000 0.775 168 L CB -0.486 41.537 42.059 -0.059 0.000 0.913 168 L HN 0.341 nan 8.230 nan 0.000 0.440 169 M N -0.179 119.411 119.600 -0.017 0.000 2.149 169 M HA -0.160 4.318 4.480 -0.002 0.000 0.261 169 M C 2.351 178.656 176.300 0.008 0.000 1.064 169 M CA 2.174 57.464 55.300 -0.016 0.000 1.102 169 M CB -1.351 31.227 32.600 -0.037 0.000 1.369 169 M HN 0.412 nan 8.290 nan 0.000 0.408 170 T N -2.624 111.942 114.554 0.020 0.000 3.215 170 T HA -0.016 4.333 4.350 -0.002 0.000 0.254 170 T C 0.601 175.380 174.700 0.133 0.000 1.149 170 T CA 0.274 62.443 62.100 0.115 0.000 1.042 170 T CB -1.116 67.825 68.868 0.121 0.000 0.966 170 T HN 0.620 nan 8.240 nan 0.000 0.534 171 N N 2.108 120.839 118.700 0.053 0.000 2.650 171 N HA -0.107 4.632 4.740 -0.002 0.000 0.272 171 N C -2.435 173.089 175.510 0.023 0.000 1.058 171 N CA -0.167 52.897 53.050 0.024 0.000 0.765 171 N CB -0.144 38.362 38.487 0.033 0.000 0.902 171 N HN 0.438 nan 8.380 nan 0.000 0.551 172 P HA 0.135 nan 4.420 nan 0.000 0.279 172 P C -0.240 177.050 177.300 -0.017 0.000 1.252 172 P CA -0.320 62.777 63.100 -0.004 0.000 0.811 172 P CB 1.162 32.843 31.700 -0.032 0.000 1.035 173 K N 0.099 120.522 120.400 0.038 0.000 2.276 173 K HA 0.238 4.557 4.320 -0.002 0.000 0.198 173 K C 0.862 177.490 176.600 0.047 0.000 1.052 173 K CA 0.699 57.038 56.287 0.087 0.000 0.984 173 K CB 0.357 33.017 32.500 0.266 0.000 0.836 173 K HN 0.437 nan 8.250 nan 0.000 0.490 174 M N 1.506 121.126 119.600 0.032 0.000 2.267 174 M HA 0.387 4.866 4.480 -0.002 0.000 0.289 174 M C -1.847 174.362 176.300 -0.151 0.000 1.043 174 M CA -0.497 54.775 55.300 -0.047 0.000 0.928 174 M CB 1.724 34.411 32.600 0.144 0.000 1.613 174 M HN -0.110 nan 8.290 nan 0.000 0.450 175 I N 5.008 125.400 120.570 -0.297 0.000 2.378 175 I HA 0.459 4.628 4.170 -0.002 0.000 0.291 175 I C -0.869 175.218 176.117 -0.050 0.000 0.992 175 I CA -1.005 60.175 61.300 -0.201 0.000 1.154 175 I CB 1.973 39.808 38.000 -0.274 0.000 1.315 175 I HN 0.376 nan 8.210 nan 0.000 0.448 176 V N 7.324 127.227 119.914 -0.018 0.000 2.398 176 V HA 0.477 4.596 4.120 -0.002 0.000 0.286 176 V C 0.008 176.099 176.094 -0.005 0.000 1.026 176 V CA -0.415 61.892 62.300 0.010 0.000 0.868 176 V CB 1.494 33.303 31.823 -0.024 0.000 0.982 176 V HN 0.639 nan 8.190 nan 0.000 0.443 177 M N 3.899 123.523 119.600 0.040 0.000 2.197 177 M HA 0.434 4.913 4.480 -0.002 0.000 0.301 177 M C -1.237 175.068 176.300 0.008 0.000 0.987 177 M CA -0.494 54.811 55.300 0.008 0.000 0.921 177 M CB 2.106 34.729 32.600 0.038 0.000 1.569 177 M HN 0.486 nan 8.290 nan 0.000 0.431 178 D N 4.740 125.119 120.400 -0.035 0.000 2.428 178 D HA 0.161 4.799 4.640 -0.002 0.000 0.221 178 D C -0.268 176.033 176.300 0.001 0.000 1.123 178 D CA 0.559 54.549 54.000 -0.017 0.000 0.869 178 D CB 0.493 41.259 40.800 -0.058 0.000 1.032 178 D HN 0.719 nan 8.370 nan 0.000 0.506 179 E N 2.554 122.778 120.200 0.040 0.000 2.271 179 E HA -0.161 4.188 4.350 -0.002 0.000 0.223 179 E C -1.684 174.943 176.600 0.045 0.000 1.223 179 E CA 0.105 56.537 56.400 0.052 0.000 0.704 179 E CB -0.724 29.000 29.700 0.040 0.000 1.194 179 E HN 0.534 nan 8.360 nan 0.000 0.375 180 P HA -0.138 nan 4.420 nan 0.000 0.220 180 P C 1.224 178.560 177.300 0.059 0.000 1.148 180 P CA 1.358 64.483 63.100 0.041 0.000 0.803 180 P CB -0.183 31.530 31.700 0.021 0.000 0.782 181 I N -4.736 115.891 120.570 0.095 0.000 3.877 181 I HA 0.504 4.673 4.170 -0.002 0.000 0.332 181 I C 0.387 176.527 176.117 0.038 0.000 1.525 181 I CA -1.002 60.342 61.300 0.073 0.000 1.146 181 I CB 0.008 38.067 38.000 0.098 0.000 1.137 181 I HN -0.280 nan 8.210 nan 0.000 0.424 182 A N 1.621 124.464 122.820 0.038 0.000 2.522 182 A HA 0.457 4.776 4.320 -0.002 0.000 0.256 182 A C 1.553 179.149 177.584 0.019 0.000 1.086 182 A CA 0.728 52.783 52.037 0.031 0.000 0.763 182 A CB -0.597 18.419 19.000 0.027 0.000 1.024 182 A HN 1.213 nan 8.150 nan 0.000 0.502 183 G N 0.993 109.802 108.800 0.016 0.000 2.162 183 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.260 183 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.260 183 G C 0.513 175.418 174.900 0.009 0.000 0.976 183 G CA 0.779 45.885 45.100 0.011 0.000 0.655 183 G HN 2.285 nan 8.290 nan 0.000 0.533 184 V N -1.669 118.250 119.914 0.008 0.000 2.904 184 V HA 0.910 5.029 4.120 -0.002 0.000 0.305 184 V C 0.823 176.920 176.094 0.005 0.000 1.067 184 V CA -0.253 62.053 62.300 0.010 0.000 1.044 184 V CB 1.420 33.252 31.823 0.015 0.000 1.050 184 V HN 1.741 nan 8.190 nan 0.000 0.475 185 A N 3.207 126.035 122.820 0.014 0.000 2.332 185 A HA 0.626 4.945 4.320 -0.002 0.000 0.258 185 A C -1.133 176.465 177.584 0.024 0.000 1.087 185 A CA -1.155 50.892 52.037 0.018 0.000 0.802 185 A CB -0.130 18.885 19.000 0.024 0.000 1.042 185 A HN 0.818 nan 8.150 nan 0.000 0.489 186 P HA -0.172 nan 4.420 nan 0.000 0.216 186 P C 1.656 179.058 177.300 0.171 0.000 1.154 186 P CA 2.119 65.261 63.100 0.070 0.000 0.865 186 P CB 0.069 31.829 31.700 0.100 0.000 0.789 187 G N -0.242 108.643 108.800 0.142 0.000 2.418 187 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.217 187 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.217 187 G C 1.443 176.422 174.900 0.131 0.000 1.158 187 G CA 0.594 45.781 45.100 0.146 0.000 0.771 187 G HN 0.227 nan 8.290 nan 0.000 0.545 188 L N 1.384 122.657 121.223 0.083 0.000 2.093 188 L HA 0.232 4.571 4.340 -0.002 0.000 0.208 188 L C 3.034 179.942 176.870 0.064 0.000 1.085 188 L CA 1.952 56.833 54.840 0.068 0.000 0.755 188 L CB -0.841 41.245 42.059 0.045 0.000 0.904 188 L HN 0.236 nan 8.230 nan 0.000 0.435 189 A N -1.372 121.460 122.820 0.021 0.000 1.908 189 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 189 A C 2.253 179.780 177.584 -0.096 0.000 1.181 189 A CA 1.775 53.783 52.037 -0.050 0.000 0.627 189 A CB -0.937 17.959 19.000 -0.173 0.000 0.818 189 A HN 0.653 nan 8.150 nan 0.000 0.445 190 H N -0.922 118.122 119.070 -0.043 0.000 2.357 190 H HA -0.126 4.428 4.556 -0.002 0.000 0.301 190 H C 2.009 177.330 175.328 -0.012 0.000 1.082 190 H CA 1.885 57.901 56.048 -0.054 0.000 1.342 190 H CB -0.283 29.509 29.762 0.051 0.000 1.389 190 H HN 0.584 nan 8.280 nan 0.000 0.511 191 D N 0.720 121.218 120.400 0.164 0.000 2.104 191 D HA -0.124 4.514 4.640 -0.002 0.000 0.194 191 D C 2.368 178.772 176.300 0.173 0.000 0.994 191 D CA 0.913 54.998 54.000 0.141 0.000 0.830 191 D CB -0.312 40.570 40.800 0.136 0.000 0.959 191 D HN 0.279 nan 8.370 nan 0.000 0.452 192 I N -0.706 119.936 120.570 0.121 0.000 2.226 192 I HA -0.235 3.934 4.170 -0.002 0.000 0.245 192 I C 1.869 177.927 176.117 -0.097 0.000 1.100 192 I CA 0.674 62.005 61.300 0.051 0.000 1.374 192 I CB -0.237 37.772 38.000 0.016 0.000 1.057 192 I HN -0.008 nan 8.210 nan 0.000 0.413 193 F N 1.059 120.858 119.950 -0.253 0.000 2.407 193 F HA -0.119 4.407 4.527 -0.001 0.000 0.299 193 F C 2.272 177.944 175.800 -0.212 0.000 1.097 193 F CA 0.922 58.658 58.000 -0.440 0.000 1.422 193 F CB -0.506 37.911 39.000 -0.971 0.000 1.067 193 F HN 0.119 nan 8.300 nan 0.000 0.539 194 N N -0.528 118.207 118.700 0.058 0.000 2.142 194 N HA -0.157 4.582 4.740 -0.002 0.000 0.186 194 N C 1.638 177.160 175.510 0.021 0.000 1.023 194 N CA 1.358 54.496 53.050 0.147 0.000 0.852 194 N CB -0.658 37.851 38.487 0.037 0.000 0.998 194 N HN 0.368 nan 8.380 nan 0.000 0.424 195 H N -0.101 118.987 119.070 0.030 0.000 2.423 195 H HA 0.044 4.599 4.556 -0.002 0.000 0.297 195 H C 2.041 177.445 175.328 0.127 0.000 1.075 195 H CA 0.855 56.955 56.048 0.086 0.000 1.342 195 H CB 0.140 29.938 29.762 0.060 0.000 1.395 195 H HN -0.068 nan 8.280 nan 0.000 0.530 196 V N 0.614 120.502 119.914 -0.044 0.000 2.343 196 V HA -0.236 3.883 4.120 -0.002 0.000 0.247 196 V C 2.329 178.391 176.094 -0.052 0.000 1.051 196 V CA 1.534 63.596 62.300 -0.395 0.000 1.036 196 V CB -0.448 30.779 31.823 -0.993 0.000 0.654 196 V HN 0.403 nan 8.190 nan 0.000 0.451 197 L N -0.448 120.830 121.223 0.092 0.000 2.046 197 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 197 L C 2.582 179.573 176.870 0.201 0.000 1.077 197 L CA 1.731 56.681 54.840 0.183 0.000 0.747 197 L CB -0.613 41.583 42.059 0.229 0.000 0.896 197 L HN 0.419 nan 8.230 nan 0.000 0.432 198 E N 0.116 120.456 120.200 0.232 0.000 2.077 198 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 198 E C 2.306 179.108 176.600 0.337 0.000 0.989 198 E CA 1.055 57.636 56.400 0.302 0.000 0.800 198 E CB -0.097 29.836 29.700 0.388 0.000 0.746 198 E HN 0.457 nan 8.360 nan 0.000 0.452 199 L N 0.942 122.383 121.223 0.362 0.000 2.156 199 L HA -0.143 4.195 4.340 -0.002 0.000 0.208 199 L C 2.570 179.597 176.870 0.262 0.000 1.095 199 L CA 0.938 55.929 54.840 0.251 0.000 0.770 199 L CB -0.280 41.993 42.059 0.358 0.000 0.914 199 L HN 0.045 nan 8.230 nan 0.000 0.439 200 K N 0.915 121.513 120.400 0.331 0.000 2.097 200 K HA -0.185 4.134 4.320 -0.002 0.000 0.206 200 K C 2.083 178.781 176.600 0.163 0.000 1.049 200 K CA 1.332 57.780 56.287 0.267 0.000 0.933 200 K CB -0.096 32.561 32.500 0.262 0.000 0.717 200 K HN 0.250 nan 8.250 nan 0.000 0.442 201 A N 1.278 124.191 122.820 0.154 0.000 2.070 201 A HA -0.130 4.189 4.320 -0.002 0.000 0.220 201 A C 1.513 179.152 177.584 0.092 0.000 1.159 201 A CA 1.412 53.518 52.037 0.115 0.000 0.656 201 A CB -0.221 18.851 19.000 0.120 0.000 0.800 201 A HN 0.349 nan 8.150 nan 0.000 0.453 202 K N -1.465 118.988 120.400 0.088 0.000 2.417 202 K HA 0.278 4.596 4.320 -0.002 0.000 0.196 202 K C 0.997 177.617 176.600 0.033 0.000 1.023 202 K CA 0.430 56.746 56.287 0.050 0.000 1.122 202 K CB 0.063 32.575 32.500 0.020 0.000 0.850 202 K HN 0.595 nan 8.250 nan 0.000 0.521 203 G N 1.569 110.398 108.800 0.047 0.000 2.175 203 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.244 203 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.244 203 G C 0.177 175.085 174.900 0.014 0.000 0.982 203 G CA -0.358 44.761 45.100 0.033 0.000 0.641 203 G HN 0.234 nan 8.290 nan 0.000 0.527 204 I N 2.103 122.671 120.570 -0.003 0.000 2.529 204 I HA 0.282 4.450 4.170 -0.002 0.000 0.284 204 I C 0.724 176.763 176.117 -0.130 0.000 1.082 204 I CA 0.160 61.393 61.300 -0.111 0.000 1.406 204 I CB 0.990 38.860 38.000 -0.217 0.000 1.405 204 I HN 0.024 nan 8.210 nan 0.000 0.548 205 T N 6.200 120.645 114.554 -0.183 0.000 2.875 205 T HA 0.526 4.875 4.350 -0.002 0.000 0.284 205 T C -0.574 173.952 174.700 -0.289 0.000 0.995 205 T CA -0.218 61.834 62.100 -0.080 0.000 1.060 205 T CB 0.704 69.593 68.868 0.035 0.000 0.967 205 T HN 0.137 nan 8.240 nan 0.000 0.476 206 F N 2.174 122.176 119.950 0.086 0.000 2.507 206 F HA 0.614 5.140 4.527 -0.002 0.000 0.325 206 F C -0.438 175.414 175.800 0.087 0.000 1.116 206 F CA -1.139 56.900 58.000 0.064 0.000 0.930 206 F CB 1.661 40.680 39.000 0.032 0.000 1.146 206 F HN 0.257 nan 8.300 nan 0.000 0.447 207 L N 5.659 127.029 121.223 0.244 0.000 2.342 207 L HA 0.701 5.040 4.340 -0.002 0.000 0.276 207 L C -1.273 175.699 176.870 0.170 0.000 0.997 207 L CA -0.347 54.601 54.840 0.180 0.000 0.838 207 L CB 0.716 42.846 42.059 0.119 0.000 1.224 207 L HN 0.490 nan 8.230 nan 0.000 0.416 208 I N 5.217 125.893 120.570 0.177 0.000 2.646 208 I HA 0.504 4.673 4.170 -0.002 0.000 0.299 208 I C -0.649 175.550 176.117 0.136 0.000 1.036 208 I CA -0.661 60.733 61.300 0.156 0.000 1.074 208 I CB 2.304 40.423 38.000 0.199 0.000 1.258 208 I HN 0.439 nan 8.210 nan 0.000 0.430 209 I N 4.123 124.760 120.570 0.111 0.000 2.474 209 I HA 0.466 4.635 4.170 -0.002 0.000 0.294 209 I C -0.551 175.633 176.117 0.111 0.000 1.005 209 I CA -0.526 60.836 61.300 0.103 0.000 1.113 209 I CB 1.779 39.824 38.000 0.075 0.000 1.289 209 I HN 0.469 nan 8.210 nan 0.000 0.436 210 E N 3.136 123.407 120.200 0.119 0.000 2.383 210 E HA 0.193 4.542 4.350 -0.002 0.000 0.275 210 E C -0.006 176.695 176.600 0.168 0.000 0.918 210 E CA -0.550 55.922 56.400 0.120 0.000 0.764 210 E CB 1.919 31.664 29.700 0.074 0.000 1.252 210 E HN 0.623 nan 8.360 nan 0.000 0.449 211 H N 1.786 120.899 119.070 0.071 0.000 2.293 211 H HA 0.031 4.586 4.556 -0.002 0.000 0.300 211 H C -0.005 175.417 175.328 0.156 0.000 1.082 211 H CA 1.515 57.634 56.048 0.119 0.000 1.308 211 H CB 0.656 30.476 29.762 0.097 0.000 1.375 211 H HN 0.199 nan 8.280 nan 0.000 0.495 212 R N -0.561 119.888 120.500 -0.084 0.000 2.922 212 R HA 0.456 4.795 4.340 -0.002 0.000 0.256 212 R C -1.695 174.513 176.300 -0.153 0.000 1.138 212 R CA -1.092 54.853 56.100 -0.257 0.000 0.995 212 R CB 1.497 31.517 30.300 -0.467 0.000 1.226 212 R HN 0.069 nan 8.270 nan 0.000 0.481 213 L N 0.458 121.569 121.223 -0.186 0.000 2.409 213 L HA 0.426 4.765 4.340 -0.002 0.000 0.272 213 L C -1.104 175.672 176.870 -0.158 0.000 0.980 213 L CA 0.150 54.901 54.840 -0.150 0.000 0.826 213 L CB 1.671 43.669 42.059 -0.102 0.000 1.268 213 L HN 0.776 nan 8.230 nan 0.000 0.407 214 D N 2.701 123.006 120.400 -0.157 0.000 2.614 214 D HA 0.124 4.763 4.640 -0.002 0.000 0.129 214 D C 1.453 177.678 176.300 -0.126 0.000 1.441 214 D CA 0.280 54.203 54.000 -0.129 0.000 1.519 214 D CB 0.231 40.959 40.800 -0.122 0.000 1.929 214 D HN 0.320 nan 8.370 nan 0.000 0.204 215 I N 2.293 122.770 120.570 -0.155 0.000 2.145 215 I HA -0.163 4.005 4.170 -0.002 0.000 0.244 215 I C 2.182 178.146 176.117 -0.254 0.000 1.075 215 I CA 1.555 62.739 61.300 -0.193 0.000 1.332 215 I CB -1.268 36.572 38.000 -0.266 0.000 1.033 215 I HN 0.206 nan 8.210 nan 0.000 0.410 216 V N -1.347 118.355 119.914 -0.354 0.000 3.331 216 V HA 0.105 4.224 4.120 -0.002 0.000 0.332 216 V C 1.953 177.997 176.094 -0.084 0.000 1.341 216 V CA -0.044 62.044 62.300 -0.353 0.000 1.218 216 V CB -0.550 30.589 31.823 -1.140 0.000 1.152 216 V HN 0.217 nan 8.190 nan 0.000 0.445 217 L N 1.902 123.087 121.223 -0.063 0.000 2.021 217 L HA -0.180 4.159 4.340 -0.002 0.000 0.215 217 L C 2.185 179.067 176.870 0.019 0.000 1.074 217 L CA 2.158 56.979 54.840 -0.031 0.000 0.760 217 L CB -0.864 41.173 42.059 -0.037 0.000 0.889 217 L HN 0.487 nan 8.230 nan 0.000 0.433 218 N N -1.720 116.995 118.700 0.026 0.000 2.521 218 N HA -0.104 4.635 4.740 -0.002 0.000 0.188 218 N C 0.828 176.275 175.510 -0.106 0.000 1.146 218 N CA 0.628 53.643 53.050 -0.057 0.000 0.893 218 N CB 0.025 38.438 38.487 -0.123 0.000 0.975 218 N HN 0.508 nan 8.380 nan 0.000 0.451 219 Y N 0.310 120.612 120.300 0.003 0.000 2.478 219 Y HA 0.231 4.779 4.550 -0.002 0.000 0.261 219 Y C 0.640 176.609 175.900 0.115 0.000 1.127 219 Y CA -0.187 57.965 58.100 0.086 0.000 1.288 219 Y CB 0.524 39.084 38.460 0.166 0.000 1.084 219 Y HN -0.079 nan 8.280 nan 0.000 0.530 220 I N 1.248 121.937 120.570 0.199 0.000 2.325 220 I HA 0.047 4.216 4.170 -0.002 0.000 0.291 220 I C 0.489 176.685 176.117 0.131 0.000 1.019 220 I CA -0.321 61.080 61.300 0.168 0.000 1.302 220 I CB 0.965 39.029 38.000 0.108 0.000 1.401 220 I HN 0.219 nan 8.210 nan 0.000 0.485 221 D N 3.391 123.886 120.400 0.159 0.000 2.216 221 D HA -0.015 4.624 4.640 -0.002 0.000 0.208 221 D C 0.569 176.958 176.300 0.149 0.000 0.960 221 D CA 1.252 55.330 54.000 0.130 0.000 0.861 221 D CB 0.465 41.351 40.800 0.143 0.000 0.985 221 D HN 0.597 nan 8.370 nan 0.000 0.493 222 H N -0.659 118.437 119.070 0.044 0.000 2.877 222 H HA 0.399 4.954 4.556 -0.002 0.000 0.347 222 H C -1.658 173.654 175.328 -0.026 0.000 1.042 222 H CA -0.840 55.196 56.048 -0.021 0.000 1.276 222 H CB 1.747 31.511 29.762 0.003 0.000 1.681 222 H HN -0.105 nan 8.280 nan 0.000 0.521 223 L N 5.290 126.537 121.223 0.039 0.000 2.346 223 L HA 0.456 4.794 4.340 -0.002 0.000 0.274 223 L C -1.943 174.782 176.870 -0.242 0.000 1.007 223 L CA -0.412 54.392 54.840 -0.060 0.000 0.818 223 L CB 1.189 43.255 42.059 0.011 0.000 1.284 223 L HN 0.558 nan 8.230 nan 0.000 0.424 224 Y N 3.186 123.469 120.300 -0.028 0.000 2.442 224 Y HA 0.671 5.220 4.550 -0.002 0.000 0.344 224 Y C -0.622 175.295 175.900 0.027 0.000 0.976 224 Y CA -0.784 57.306 58.100 -0.017 0.000 1.040 224 Y CB 2.387 40.809 38.460 -0.064 0.000 1.228 224 Y HN 0.294 nan 8.280 nan 0.000 0.451 225 V N 5.036 125.079 119.914 0.214 0.000 2.448 225 V HA 0.492 4.611 4.120 -0.002 0.000 0.295 225 V C -0.223 175.963 176.094 0.154 0.000 1.025 225 V CA -0.794 61.602 62.300 0.160 0.000 0.859 225 V CB 1.449 33.346 31.823 0.123 0.000 0.988 225 V HN 0.763 nan 8.190 nan 0.000 0.431 226 M N 4.641 124.324 119.600 0.138 0.000 2.537 226 M HA 0.670 5.149 4.480 -0.002 0.000 0.324 226 M C -1.310 175.112 176.300 0.203 0.000 1.187 226 M CA -0.516 54.863 55.300 0.131 0.000 0.993 226 M CB 2.267 34.918 32.600 0.085 0.000 1.666 226 M HN 0.625 nan 8.290 nan 0.000 0.461 227 F N 2.411 122.351 119.950 -0.016 0.000 2.651 227 F HA 0.317 4.843 4.527 -0.001 0.000 0.329 227 F C -0.718 175.069 175.800 -0.022 0.000 1.186 227 F CA -0.806 57.175 58.000 -0.031 0.000 1.046 227 F CB 0.941 39.916 39.000 -0.042 0.000 1.296 227 F HN 0.744 nan 8.300 nan 0.000 0.497 228 N N 3.982 122.381 118.700 -0.501 0.000 2.725 228 N HA -0.173 4.566 4.740 -0.002 0.000 0.251 228 N C 0.940 176.297 175.510 -0.256 0.000 1.031 228 N CA 1.643 54.426 53.050 -0.446 0.000 0.720 228 N CB -1.188 36.912 38.487 -0.645 0.000 0.930 228 N HN 1.606 nan 8.380 nan 0.000 0.543 229 G N -1.075 107.630 108.800 -0.159 0.000 2.168 229 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.257 229 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.257 229 G C -0.117 174.707 174.900 -0.127 0.000 0.997 229 G CA 1.007 46.014 45.100 -0.155 0.000 0.708 229 G HN 0.626 nan 8.290 nan 0.000 0.520 230 Q N -0.922 118.833 119.800 -0.075 0.000 2.421 230 Q HA 0.642 4.981 4.340 -0.002 0.000 0.280 230 Q C -0.122 175.893 176.000 0.026 0.000 1.085 230 Q CA -1.186 54.595 55.803 -0.036 0.000 0.807 230 Q CB 1.897 30.616 28.738 -0.032 0.000 1.405 230 Q HN 0.145 nan 8.270 nan 0.000 0.419 231 I N 3.572 124.160 120.570 0.030 0.000 2.379 231 I HA 0.075 4.243 4.170 -0.002 0.000 0.290 231 I C 0.994 177.176 176.117 0.108 0.000 1.063 231 I CA 0.458 61.807 61.300 0.081 0.000 1.351 231 I CB 0.311 38.363 38.000 0.086 0.000 1.410 231 I HN 0.778 nan 8.210 nan 0.000 0.505 232 I N 2.753 123.400 120.570 0.128 0.000 4.070 232 I HA 0.567 4.736 4.170 -0.002 0.000 0.328 232 I C 0.631 176.804 176.117 0.093 0.000 1.298 232 I CA 0.010 61.377 61.300 0.111 0.000 1.173 232 I CB 0.568 38.642 38.000 0.123 0.000 1.051 232 I HN 0.473 nan 8.210 nan 0.000 0.409 233 A N 0.968 123.855 122.820 0.112 0.000 2.612 233 A HA 0.796 5.115 4.320 -0.002 0.000 0.293 233 A C -1.291 176.353 177.584 0.100 0.000 1.075 233 A CA -0.433 51.656 52.037 0.087 0.000 0.680 233 A CB 1.708 20.744 19.000 0.060 0.000 1.279 233 A HN 0.327 nan 8.150 nan 0.000 0.411 234 E N 0.076 120.299 120.200 0.038 0.000 2.375 234 E HA 0.579 4.928 4.350 -0.002 0.000 0.280 234 E C -0.811 175.761 176.600 -0.046 0.000 0.972 234 E CA -0.451 55.911 56.400 -0.063 0.000 0.782 234 E CB 2.135 31.787 29.700 -0.079 0.000 1.229 234 E HN 1.435 nan 8.360 nan 0.000 0.439 235 G N 2.643 111.412 108.800 -0.053 0.000 2.731 235 G HA2 0.527 4.486 3.960 -0.002 0.000 0.298 235 G HA3 0.527 4.486 3.960 -0.002 0.000 0.298 235 G C -1.334 173.570 174.900 0.006 0.000 1.424 235 G CA -0.687 44.403 45.100 -0.017 0.000 1.029 235 G HN 0.332 nan 8.290 nan 0.000 0.518 236 R N 1.116 121.584 120.500 -0.055 0.000 2.358 236 R HA 0.646 4.985 4.340 -0.002 0.000 0.309 236 R C 0.067 176.330 176.300 -0.061 0.000 1.026 236 R CA -0.025 56.008 56.100 -0.112 0.000 0.909 236 R CB 1.673 31.826 30.300 -0.245 0.000 1.153 236 R HN 1.436 nan 8.270 nan 0.000 0.515 237 G N 1.422 110.207 108.800 -0.026 0.000 2.617 237 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.686 237 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.686 237 G C 0.431 175.326 174.900 -0.008 0.000 1.214 237 G CA -0.276 44.814 45.100 -0.016 0.000 0.796 237 G HN 0.643 nan 8.290 nan 0.000 0.654 238 E N -0.043 120.152 120.200 -0.008 0.000 2.048 238 E HA -0.266 4.083 4.350 -0.002 0.000 0.202 238 E C 1.914 178.506 176.600 -0.013 0.000 1.021 238 E CA 2.131 58.525 56.400 -0.010 0.000 0.825 238 E CB -0.073 29.617 29.700 -0.016 0.000 0.756 238 E HN 0.673 nan 8.360 nan 0.000 0.454 239 E N -0.003 120.188 120.200 -0.015 0.000 2.051 239 E HA -0.212 4.136 4.350 -0.002 0.000 0.192 239 E C 2.116 178.708 176.600 -0.014 0.000 0.991 239 E CA 1.405 57.796 56.400 -0.015 0.000 0.799 239 E CB 0.037 29.729 29.700 -0.015 0.000 0.748 239 E HN 0.332 nan 8.360 nan 0.000 0.449 240 E N 0.179 120.370 120.200 -0.015 0.000 2.085 240 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 240 E C 2.216 178.810 176.600 -0.011 0.000 0.994 240 E CA 1.201 57.593 56.400 -0.014 0.000 0.801 240 E CB -0.128 29.559 29.700 -0.021 0.000 0.743 240 E HN 0.376 nan 8.360 nan 0.000 0.453 241 I N 1.120 121.685 120.570 -0.008 0.000 2.286 241 I HA -0.288 3.881 4.170 -0.002 0.000 0.248 241 I C 2.294 178.404 176.117 -0.011 0.000 1.115 241 I CA 1.226 62.523 61.300 -0.005 0.000 1.392 241 I CB -0.141 37.861 38.000 0.004 0.000 1.065 241 I HN 0.024 nan 8.210 nan 0.000 0.418 242 K N 0.353 120.744 120.400 -0.014 0.000 2.103 242 K HA -0.107 4.212 4.320 -0.002 0.000 0.204 242 K C 1.863 178.453 176.600 -0.017 0.000 1.052 242 K CA 1.034 57.310 56.287 -0.019 0.000 0.945 242 K CB -0.165 32.324 32.500 -0.019 0.000 0.722 242 K HN 0.282 nan 8.250 nan 0.000 0.443 243 N N 0.797 119.490 118.700 -0.013 0.000 2.084 243 N HA -0.130 4.608 4.740 -0.002 0.000 0.190 243 N C 1.897 177.402 175.510 -0.008 0.000 1.030 243 N CA 0.942 53.986 53.050 -0.010 0.000 0.849 243 N CB -0.481 38.001 38.487 -0.008 0.000 1.012 243 N HN -0.079 nan 8.380 nan 0.000 0.423 244 V N 1.885 121.796 119.914 -0.005 0.000 2.287 244 V HA -0.175 3.944 4.120 -0.002 0.000 0.248 244 V C 2.310 178.404 176.094 0.001 0.000 1.053 244 V CA 1.253 63.555 62.300 0.003 0.000 1.027 244 V CB -0.549 31.279 31.823 0.007 0.000 0.646 244 V HN 0.270 nan 8.190 nan 0.000 0.447 245 L N -0.403 120.813 121.223 -0.012 0.000 2.265 245 L HA -0.096 4.243 4.340 -0.002 0.000 0.215 245 L C 2.148 179.000 176.870 -0.031 0.000 1.117 245 L CA 1.222 56.044 54.840 -0.029 0.000 0.782 245 L CB -0.445 41.583 42.059 -0.052 0.000 0.914 245 L HN 0.282 nan 8.230 nan 0.000 0.441 246 S N -1.826 113.860 115.700 -0.022 0.000 2.556 246 S HA 0.009 4.478 4.470 -0.002 0.000 0.216 246 S C 0.500 175.092 174.600 -0.012 0.000 0.970 246 S CA -0.346 57.842 58.200 -0.021 0.000 0.912 246 S CB -0.153 63.035 63.200 -0.020 0.000 0.790 246 S HN 0.300 nan 8.310 nan 0.000 0.504 247 D N 2.568 122.964 120.400 -0.007 0.000 2.472 247 D HA 0.047 4.686 4.640 -0.002 0.000 0.248 247 D C -1.737 174.560 176.300 -0.006 0.000 1.174 247 D CA -1.556 52.442 54.000 -0.004 0.000 0.883 247 D CB 1.220 42.021 40.800 0.001 0.000 1.149 247 D HN 0.019 nan 8.370 nan 0.000 0.488 248 P HA -0.213 nan 4.420 nan 0.000 0.216 248 P C 1.246 178.533 177.300 -0.023 0.000 1.157 248 P CA 2.103 65.195 63.100 -0.013 0.000 0.880 248 P CB 0.038 31.732 31.700 -0.011 0.000 0.791 249 K N -0.674 119.709 120.400 -0.029 0.000 2.147 249 K HA -0.066 4.253 4.320 -0.002 0.000 0.205 249 K C 1.718 178.264 176.600 -0.089 0.000 1.049 249 K CA 1.432 57.684 56.287 -0.059 0.000 0.936 249 K CB -1.155 31.318 32.500 -0.046 0.000 0.722 249 K HN 0.004 nan 8.250 nan 0.000 0.446 250 V N 2.230 122.122 119.914 -0.037 0.000 2.453 250 V HA -0.176 3.943 4.120 -0.002 0.000 0.247 250 V C 2.468 178.613 176.094 0.084 0.000 1.048 250 V CA 1.511 63.812 62.300 0.002 0.000 1.049 250 V CB 0.206 32.058 31.823 0.048 0.000 0.672 250 V HN 0.448 nan 8.190 nan 0.000 0.457 251 V N -1.694 118.255 119.914 0.058 0.000 3.041 251 V HA -0.067 4.052 4.120 -0.002 0.000 0.260 251 V C 2.096 178.226 176.094 0.060 0.000 1.105 251 V CA 1.836 64.192 62.300 0.094 0.000 1.125 251 V CB -0.464 31.373 31.823 0.025 0.000 0.730 251 V HN 0.628 nan 8.190 nan 0.000 0.479 252 E N 1.607 121.792 120.200 -0.025 0.000 2.106 252 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 252 E C 2.074 178.597 176.600 -0.128 0.000 0.984 252 E CA 1.847 58.209 56.400 -0.063 0.000 0.806 252 E CB -0.236 29.412 29.700 -0.088 0.000 0.750 252 E HN 0.892 nan 8.360 nan 0.000 0.458 253 I N -1.806 118.597 120.570 -0.278 0.000 3.241 253 I HA -0.124 4.045 4.170 -0.002 0.000 0.280 253 I C 0.631 176.528 176.117 -0.368 0.000 1.320 253 I CA 0.807 61.814 61.300 -0.488 0.000 1.413 253 I CB -0.200 37.236 38.000 -0.940 0.000 1.060 253 I HN 0.007 nan 8.210 nan 0.000 0.500 254 Y N 1.467 121.708 120.300 -0.099 0.000 2.607 254 Y HA 0.473 5.022 4.550 -0.002 0.000 0.266 254 Y C 0.757 176.645 175.900 -0.021 0.000 1.178 254 Y CA -0.809 57.261 58.100 -0.051 0.000 1.226 254 Y CB 0.045 38.454 38.460 -0.084 0.000 1.144 254 Y HN 0.075 nan 8.280 nan 0.000 0.528 255 I N 0.882 121.506 120.570 0.089 0.000 2.578 255 I HA 0.086 4.255 4.170 -0.002 0.000 0.286 255 I C 1.239 177.400 176.117 0.074 0.000 1.126 255 I CA 0.826 62.166 61.300 0.066 0.000 1.380 255 I CB -0.045 37.975 38.000 0.032 0.000 1.408 255 I HN 0.560 nan 8.210 nan 0.000 0.532 256 G N 4.150 112.997 108.800 0.078 0.000 2.143 256 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.249 256 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.249 256 G C 0.106 175.069 174.900 0.105 0.000 0.981 256 G CA -0.262 44.882 45.100 0.074 0.000 0.665 256 G HN 0.603 nan 8.290 nan 0.000 0.528 257 E N 0.000 120.294 120.200 0.157 0.000 2.725 257 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 257 E CA 0.000 56.542 56.400 0.236 0.000 0.976 257 E CB 0.000 29.906 29.700 0.343 0.000 0.812 257 E HN 0.000 nan 8.360 nan 0.000 0.440