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 2ztj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MREWKIIDST LREGEQFEKA NFSTQDKVEI AKALDEFGIE YIEVTTPVAS DATA SEQUENCE PQSRKDAEVL ASLGLKAKVV THIQCRLDAA KVAVETGVQG IDLLFGTXXX DATA SEQUENCE XXXXXGRDIP RIIEEAKEVI AYIREAAPHV EVRFSAEDTF RSEEQDLLAV DATA SEQUENCE YEAVAPYVDR VGLADTVGVA TPRQVYALVR EVRRVVGPRV DIEFHGHNDT DATA SEQUENCE GCAIANAYEA IEAGATHVDT TILGIGERNG ITPLGGFLAR MYTLQPEYVR DATA SEQUENCE RKYKLEMLPE LDRMVARMVG VEIPFNNYIT GETAFSHKAG MHLKAIYINP DATA SEQUENCE EAYEPYPPEV FGVKRKLIIA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.214 55.300 -0.144 0.000 0.988 1 M CB 0.000 32.486 32.600 -0.190 0.000 1.302 2 R N -0.023 120.493 120.500 0.028 0.000 3.336 2 R HA -0.174 4.166 4.340 -0.001 0.000 0.260 2 R C -0.727 175.583 176.300 0.017 0.000 1.032 2 R CA 0.937 57.101 56.100 0.106 0.000 0.693 2 R CB -1.382 28.981 30.300 0.104 0.000 1.134 2 R HN 0.691 nan 8.270 nan 0.000 0.433 3 E N 1.003 121.222 120.200 0.032 0.000 2.204 3 E HA 0.562 4.912 4.350 -0.001 0.000 0.276 3 E C 0.081 176.818 176.600 0.230 0.000 0.974 3 E CA -0.642 55.734 56.400 -0.039 0.000 0.815 3 E CB 1.243 30.921 29.700 -0.036 0.000 1.119 3 E HN 0.331 nan 8.360 nan 0.000 0.393 4 W N 0.749 122.212 121.300 0.272 0.000 3.059 4 W HA 0.529 5.189 4.660 -0.001 0.000 0.329 4 W C -1.465 175.156 176.519 0.169 0.000 1.246 4 W CA -0.853 56.599 57.345 0.178 0.000 1.190 4 W CB 0.593 30.207 29.460 0.257 0.000 1.423 4 W HN 0.306 nan 8.180 nan 0.000 0.571 5 K N 0.963 121.607 120.400 0.407 0.000 2.480 5 K HA 0.701 5.020 4.320 -0.001 0.000 0.258 5 K C -1.025 175.898 176.600 0.538 0.000 0.990 5 K CA -1.053 55.460 56.287 0.377 0.000 0.857 5 K CB 3.174 35.794 32.500 0.199 0.000 1.384 5 K HN 0.385 nan 8.250 nan 0.000 0.446 6 I N 2.288 123.201 120.570 0.572 0.000 2.412 6 I HA 0.354 4.523 4.170 -0.001 0.000 0.296 6 I C -0.440 175.909 176.117 0.387 0.000 0.987 6 I CA -0.759 60.792 61.300 0.417 0.000 1.180 6 I CB 1.326 39.549 38.000 0.372 0.000 1.340 6 I HN 0.338 nan 8.210 nan 0.000 0.455 7 I N 4.829 125.545 120.570 0.243 0.000 2.337 7 I HA 0.154 4.324 4.170 -0.001 0.000 0.285 7 I C -0.219 175.970 176.117 0.121 0.000 1.041 7 I CA -0.375 61.051 61.300 0.211 0.000 1.199 7 I CB 0.946 38.992 38.000 0.078 0.000 1.370 7 I HN 0.571 nan 8.210 nan 0.000 0.470 8 D N 3.770 124.247 120.400 0.129 0.000 2.350 8 D HA 0.082 4.722 4.640 -0.001 0.000 0.249 8 D C 0.535 176.861 176.300 0.044 0.000 1.119 8 D CA 0.133 54.163 54.000 0.051 0.000 0.886 8 D CB 1.161 41.978 40.800 0.029 0.000 1.195 8 D HN 0.363 nan 8.370 nan 0.000 0.437 9 S N 1.733 117.440 115.700 0.011 0.000 2.754 9 S HA 0.083 4.553 4.470 -0.001 0.000 0.247 9 S C 1.223 175.834 174.600 0.018 0.000 1.031 9 S CA -0.348 57.864 58.200 0.020 0.000 1.014 9 S CB 0.090 63.304 63.200 0.024 0.000 0.918 9 S HN 0.606 nan 8.310 nan 0.000 0.519 10 T N 2.059 116.612 114.554 -0.002 0.000 2.849 10 T HA 0.015 4.365 4.350 -0.001 0.000 0.270 10 T C 1.145 175.885 174.700 0.067 0.000 1.066 10 T CA 1.032 63.139 62.100 0.011 0.000 1.130 10 T CB -0.169 68.661 68.868 -0.064 0.000 0.864 10 T HN 0.414 nan 8.240 nan 0.000 0.481 11 L N -0.074 121.164 121.223 0.025 0.000 2.653 11 L HA 0.347 4.687 4.340 -0.001 0.000 0.231 11 L C 2.097 179.026 176.870 0.098 0.000 1.153 11 L CA -0.094 54.781 54.840 0.058 0.000 0.933 11 L CB -0.040 42.012 42.059 -0.011 0.000 1.175 11 L HN 0.005 nan 8.230 nan 0.000 0.473 12 R N 0.381 120.930 120.500 0.081 0.000 3.815 12 R HA 0.028 4.368 4.340 -0.001 0.000 0.133 12 R C 1.702 178.026 176.300 0.039 0.000 1.740 12 R CA 0.571 56.699 56.100 0.046 0.000 1.270 12 R CB -0.147 30.152 30.300 -0.001 0.000 1.340 12 R HN 0.027 nan 8.270 nan 0.000 0.449 13 E N 0.262 120.469 120.200 0.013 0.000 2.097 13 E HA -0.102 4.247 4.350 -0.001 0.000 0.196 13 E C 1.621 178.281 176.600 0.099 0.000 1.000 13 E CA 2.239 58.669 56.400 0.051 0.000 0.804 13 E CB -0.796 28.947 29.700 0.072 0.000 0.740 13 E HN 0.571 nan 8.360 nan 0.000 0.454 14 G N 0.174 109.043 108.800 0.115 0.000 2.432 14 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.219 14 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.219 14 G C 1.343 176.393 174.900 0.250 0.000 1.135 14 G CA 0.758 45.967 45.100 0.183 0.000 0.767 14 G HN 0.316 nan 8.290 nan 0.000 0.550 15 E N 0.160 120.497 120.200 0.227 0.000 2.268 15 E HA -0.100 4.249 4.350 -0.001 0.000 0.195 15 E C 2.368 179.009 176.600 0.069 0.000 0.995 15 E CA 0.559 57.044 56.400 0.142 0.000 0.836 15 E CB -0.011 29.780 29.700 0.151 0.000 0.763 15 E HN 0.605 nan 8.360 nan 0.000 0.491 16 Q N -0.230 119.630 119.800 0.099 0.000 2.444 16 Q HA 0.034 4.374 4.340 -0.001 0.000 0.206 16 Q C 0.410 176.474 176.000 0.106 0.000 0.948 16 Q CA -0.173 55.676 55.803 0.076 0.000 0.946 16 Q CB -0.057 28.726 28.738 0.076 0.000 1.027 16 Q HN 0.182 nan 8.270 nan 0.000 0.513 17 F N 2.055 121.992 119.950 -0.022 0.000 2.572 17 F HA -0.119 4.408 4.527 -0.001 0.000 0.370 17 F C 1.674 177.437 175.800 -0.062 0.000 1.103 17 F CA 0.115 58.095 58.000 -0.032 0.000 1.286 17 F CB 0.709 39.686 39.000 -0.039 0.000 1.105 17 F HN 0.039 nan 8.300 nan 0.000 0.583 18 E N 3.745 123.460 120.200 -0.809 0.000 2.086 18 E HA -0.288 4.062 4.350 -0.001 0.000 0.200 18 E C 1.109 177.375 176.600 -0.558 0.000 1.012 18 E CA 2.130 58.152 56.400 -0.629 0.000 0.812 18 E CB 0.070 29.400 29.700 -0.616 0.000 0.743 18 E HN 0.711 nan 8.360 nan 0.000 0.453 19 K N -0.407 119.512 120.400 -0.802 0.000 2.372 19 K HA 0.267 4.586 4.320 -0.001 0.000 0.200 19 K C -0.174 176.339 176.600 -0.146 0.000 1.022 19 K CA 0.035 56.126 56.287 -0.327 0.000 1.125 19 K CB 1.134 33.521 32.500 -0.189 0.000 0.855 19 K HN 0.047 nan 8.250 nan 0.000 0.524 20 A N 2.106 124.844 122.820 -0.138 0.000 2.454 20 A HA 0.164 4.484 4.320 -0.001 0.000 0.260 20 A C -0.115 177.227 177.584 -0.404 0.000 1.106 20 A CA 0.071 51.876 52.037 -0.386 0.000 0.780 20 A CB -0.008 18.717 19.000 -0.458 0.000 1.044 20 A HN 0.245 nan 8.150 nan 0.000 0.498 21 N N 2.302 120.721 118.700 -0.469 0.000 2.716 21 N HA 0.223 4.962 4.740 -0.001 0.000 0.245 21 N C -1.637 173.804 175.510 -0.116 0.000 1.495 21 N CA -0.346 52.568 53.050 -0.226 0.000 0.759 21 N CB -0.095 38.327 38.487 -0.109 0.000 1.261 21 N HN 0.458 nan 8.380 nan 0.000 0.515 22 F N 1.221 121.193 119.950 0.037 0.000 2.467 22 F HA 0.215 4.742 4.527 -0.001 0.000 0.362 22 F C 1.662 177.477 175.800 0.024 0.000 1.090 22 F CA -0.680 57.339 58.000 0.031 0.000 1.202 22 F CB 0.763 39.781 39.000 0.031 0.000 1.113 22 F HN 0.238 nan 8.300 nan 0.000 0.541 23 S N 1.410 117.241 115.700 0.218 0.000 2.608 23 S HA 0.089 4.558 4.470 -0.001 0.000 0.261 23 S C 1.131 175.796 174.600 0.108 0.000 1.314 23 S CA -0.566 57.709 58.200 0.125 0.000 0.992 23 S CB 1.246 64.499 63.200 0.088 0.000 0.935 23 S HN 0.672 nan 8.310 nan 0.000 0.564 24 T N 1.488 116.085 114.554 0.071 0.000 2.665 24 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 24 T C 1.880 176.599 174.700 0.032 0.000 1.035 24 T CA 1.712 63.842 62.100 0.049 0.000 1.151 24 T CB -0.452 68.439 68.868 0.038 0.000 0.862 24 T HN 0.546 nan 8.240 nan 0.000 0.438 25 Q N 0.983 120.803 119.800 0.033 0.000 2.124 25 Q HA -0.087 4.252 4.340 -0.001 0.000 0.202 25 Q C 2.132 178.137 176.000 0.008 0.000 0.977 25 Q CA 1.159 56.973 55.803 0.020 0.000 0.850 25 Q CB -0.624 28.128 28.738 0.023 0.000 0.901 25 Q HN 0.545 nan 8.270 nan 0.000 0.429 26 D N 0.515 120.931 120.400 0.026 0.000 2.123 26 D HA -0.141 4.498 4.640 -0.001 0.000 0.196 26 D C 1.730 177.956 176.300 -0.124 0.000 0.992 26 D CA 1.111 55.108 54.000 -0.005 0.000 0.833 26 D CB 0.038 40.908 40.800 0.116 0.000 0.954 26 D HN 0.295 nan 8.370 nan 0.000 0.455 27 K N 0.375 120.713 120.400 -0.103 0.000 2.057 27 K HA -0.044 4.276 4.320 -0.001 0.000 0.206 27 K C 2.232 178.770 176.600 -0.103 0.000 1.050 27 K CA 0.504 56.696 56.287 -0.159 0.000 0.935 27 K CB -0.057 32.404 32.500 -0.066 0.000 0.715 27 K HN -0.003 nan 8.250 nan 0.000 0.439 28 V N 1.806 121.689 119.914 -0.051 0.000 2.407 28 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 28 V C 2.338 178.408 176.094 -0.040 0.000 1.055 28 V CA 1.795 64.075 62.300 -0.032 0.000 1.049 28 V CB -0.390 31.426 31.823 -0.011 0.000 0.662 28 V HN 0.394 nan 8.190 nan 0.000 0.455 29 E N 0.154 120.326 120.200 -0.048 0.000 2.051 29 E HA -0.221 4.129 4.350 -0.001 0.000 0.192 29 E C 2.218 178.778 176.600 -0.067 0.000 0.991 29 E CA 1.685 58.058 56.400 -0.044 0.000 0.799 29 E CB -0.161 29.516 29.700 -0.039 0.000 0.748 29 E HN 0.595 nan 8.360 nan 0.000 0.449 30 I N 0.951 121.449 120.570 -0.120 0.000 2.179 30 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 30 I C 2.606 178.665 176.117 -0.097 0.000 1.088 30 I CA 1.156 62.366 61.300 -0.149 0.000 1.357 30 I CB -0.357 37.476 38.000 -0.279 0.000 1.051 30 I HN 0.206 nan 8.210 nan 0.000 0.409 31 A N 0.679 123.451 122.820 -0.081 0.000 1.902 31 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 31 A C 2.307 179.885 177.584 -0.009 0.000 1.181 31 A CA 1.720 53.736 52.037 -0.036 0.000 0.623 31 A CB -0.483 18.502 19.000 -0.025 0.000 0.818 31 A HN 0.327 nan 8.150 nan 0.000 0.443 32 K N -0.380 120.014 120.400 -0.011 0.000 2.097 32 K HA -0.056 4.264 4.320 -0.001 0.000 0.206 32 K C 2.290 178.903 176.600 0.021 0.000 1.049 32 K CA 1.094 57.385 56.287 0.007 0.000 0.933 32 K CB -0.304 32.198 32.500 0.003 0.000 0.717 32 K HN 0.454 nan 8.250 nan 0.000 0.442 33 A N 1.328 124.153 122.820 0.008 0.000 1.898 33 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 33 A C 2.110 179.731 177.584 0.062 0.000 1.181 33 A CA 1.138 53.190 52.037 0.025 0.000 0.620 33 A CB -0.588 18.405 19.000 -0.012 0.000 0.819 33 A HN 0.146 nan 8.150 nan 0.000 0.442 34 L N -0.612 120.627 121.223 0.027 0.000 2.079 34 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 34 L C 2.376 179.343 176.870 0.163 0.000 1.081 34 L CA 1.763 56.647 54.840 0.073 0.000 0.752 34 L CB -0.492 41.579 42.059 0.020 0.000 0.896 34 L HN 0.407 nan 8.230 nan 0.000 0.433 35 D N -0.186 120.276 120.400 0.102 0.000 2.117 35 D HA -0.234 4.406 4.640 -0.001 0.000 0.198 35 D C 2.055 178.417 176.300 0.104 0.000 0.982 35 D CA 1.019 55.075 54.000 0.093 0.000 0.828 35 D CB 0.168 40.998 40.800 0.050 0.000 0.967 35 D HN 0.179 nan 8.370 nan 0.000 0.464 36 E N -0.682 119.580 120.200 0.103 0.000 2.085 36 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 36 E C 1.808 178.497 176.600 0.149 0.000 0.994 36 E CA 0.903 57.363 56.400 0.100 0.000 0.801 36 E CB -0.680 29.072 29.700 0.086 0.000 0.743 36 E HN 0.393 nan 8.360 nan 0.000 0.453 37 F N -0.325 119.654 119.950 0.047 0.000 2.269 37 F HA 0.049 4.576 4.527 -0.001 0.000 0.301 37 F C 1.544 177.442 175.800 0.164 0.000 1.082 37 F CA 1.899 59.946 58.000 0.078 0.000 1.360 37 F CB 0.124 39.150 39.000 0.043 0.000 1.041 37 F HN 0.186 nan 8.300 nan 0.000 0.512 38 G N 0.712 109.636 108.800 0.208 0.000 2.148 38 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.203 38 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.203 38 G C 0.104 175.219 174.900 0.360 0.000 0.993 38 G CA -0.085 45.117 45.100 0.170 0.000 0.661 38 G HN 0.290 nan 8.290 nan 0.000 0.518 39 I N 1.112 121.923 120.570 0.401 0.000 2.775 39 I HA 0.271 4.441 4.170 -0.001 0.000 0.290 39 I C 1.509 177.770 176.117 0.240 0.000 1.203 39 I CA 0.489 62.002 61.300 0.356 0.000 1.433 39 I CB 0.927 39.078 38.000 0.252 0.000 1.354 39 I HN 0.283 nan 8.210 nan 0.000 0.579 40 E N 4.801 125.158 120.200 0.263 0.000 2.170 40 E HA 0.008 4.358 4.350 -0.001 0.000 0.191 40 E C -0.944 175.550 176.600 -0.178 0.000 0.981 40 E CA 1.153 57.582 56.400 0.048 0.000 0.830 40 E CB 0.100 29.867 29.700 0.111 0.000 0.775 40 E HN 0.562 nan 8.360 nan 0.000 0.470 41 Y N -0.974 119.423 120.300 0.162 0.000 2.524 41 Y HA 0.520 5.070 4.550 -0.001 0.000 0.347 41 Y C -0.559 175.403 175.900 0.103 0.000 1.005 41 Y CA -1.055 57.125 58.100 0.133 0.000 1.025 41 Y CB 1.795 40.348 38.460 0.156 0.000 1.275 41 Y HN -0.240 nan 8.280 nan 0.000 0.460 42 I N 2.153 122.861 120.570 0.230 0.000 2.439 42 I HA 0.253 4.422 4.170 -0.001 0.000 0.283 42 I C -0.725 175.472 176.117 0.133 0.000 1.023 42 I CA -0.541 60.843 61.300 0.140 0.000 1.100 42 I CB 1.791 39.840 38.000 0.082 0.000 1.238 42 I HN 0.613 nan 8.210 nan 0.000 0.445 43 E N 6.377 126.645 120.200 0.113 0.000 2.216 43 E HA 0.579 4.928 4.350 -0.001 0.000 0.279 43 E C -1.137 175.508 176.600 0.076 0.000 0.997 43 E CA -0.654 55.807 56.400 0.100 0.000 0.817 43 E CB 1.962 31.715 29.700 0.089 0.000 1.096 43 E HN 0.461 nan 8.360 nan 0.000 0.393 44 V N 0.968 120.932 119.914 0.083 0.000 2.823 44 V HA 0.483 4.602 4.120 -0.001 0.000 0.312 44 V C 0.070 176.215 176.094 0.085 0.000 1.072 44 V CA -0.846 61.498 62.300 0.074 0.000 0.937 44 V CB 1.563 33.425 31.823 0.065 0.000 1.013 44 V HN 0.655 nan 8.190 nan 0.000 0.430 45 T N 2.682 117.283 114.554 0.078 0.000 2.939 45 T HA 0.048 4.398 4.350 -0.001 0.000 0.312 45 T C 0.631 175.379 174.700 0.080 0.000 1.064 45 T CA 1.328 63.475 62.100 0.078 0.000 1.136 45 T CB 0.135 69.048 68.868 0.074 0.000 1.035 45 T HN 1.268 nan 8.240 nan 0.000 0.538 46 T N 4.911 119.518 114.554 0.087 0.000 2.933 46 T HA 0.038 4.388 4.350 -0.001 0.000 0.306 46 T C -1.028 173.701 174.700 0.047 0.000 1.045 46 T CA -1.346 60.794 62.100 0.067 0.000 1.143 46 T CB 0.381 69.283 68.868 0.057 0.000 1.003 46 T HN 0.367 nan 8.240 nan 0.000 0.540 47 P HA 0.003 nan 4.420 nan 0.000 0.226 47 P C 1.444 178.757 177.300 0.023 0.000 1.153 47 P CA 0.480 63.599 63.100 0.033 0.000 0.777 47 P CB -0.004 31.715 31.700 0.033 0.000 0.794 48 V N 0.337 120.261 119.914 0.016 0.000 2.970 48 V HA -0.120 3.999 4.120 -0.001 0.000 0.260 48 V C 2.758 178.856 176.094 0.008 0.000 1.100 48 V CA 1.526 63.830 62.300 0.006 0.000 1.122 48 V CB -1.576 30.244 31.823 -0.006 0.000 0.721 48 V HN 0.097 nan 8.190 nan 0.000 0.483 49 A N 0.647 123.476 122.820 0.016 0.000 1.908 49 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 49 A C 1.324 178.915 177.584 0.012 0.000 1.181 49 A CA 1.796 53.842 52.037 0.015 0.000 0.627 49 A CB -0.168 18.847 19.000 0.025 0.000 0.818 49 A HN 0.782 nan 8.150 nan 0.000 0.445 50 S N -4.659 111.050 115.700 0.016 0.000 2.615 50 S HA 0.488 4.958 4.470 -0.001 0.000 0.268 50 S C -2.788 171.822 174.600 0.017 0.000 1.146 50 S CA -0.575 57.634 58.200 0.014 0.000 0.818 50 S CB 0.951 64.160 63.200 0.015 0.000 1.111 50 S HN -0.098 nan 8.310 nan 0.000 0.465 51 P HA -0.083 nan 4.420 nan 0.000 0.216 51 P C 1.515 178.828 177.300 0.021 0.000 1.150 51 P CA 1.331 64.441 63.100 0.016 0.000 0.837 51 P CB 0.098 31.805 31.700 0.013 0.000 0.786 52 Q N 0.096 119.910 119.800 0.023 0.000 2.119 52 Q HA -0.123 4.217 4.340 -0.001 0.000 0.201 52 Q C 2.163 178.184 176.000 0.036 0.000 0.972 52 Q CA 2.062 57.882 55.803 0.029 0.000 0.847 52 Q CB -1.051 27.706 28.738 0.031 0.000 0.903 52 Q HN 0.273 nan 8.270 nan 0.000 0.433 53 S N -0.523 115.199 115.700 0.036 0.000 2.383 53 S HA -0.198 4.272 4.470 -0.001 0.000 0.227 53 S C 2.003 176.627 174.600 0.040 0.000 1.026 53 S CA 0.971 59.198 58.200 0.044 0.000 0.981 53 S CB -0.409 62.817 63.200 0.043 0.000 0.818 53 S HN 0.450 nan 8.310 nan 0.000 0.472 54 R N 1.380 121.900 120.500 0.033 0.000 2.080 54 R HA -0.118 4.222 4.340 -0.001 0.000 0.236 54 R C 2.286 178.605 176.300 0.032 0.000 1.137 54 R CA 1.815 57.934 56.100 0.031 0.000 0.943 54 R CB -0.294 30.021 30.300 0.025 0.000 0.846 54 R HN 0.350 nan 8.270 nan 0.000 0.431 55 K N 0.417 120.834 120.400 0.029 0.000 2.032 55 K HA -0.153 4.166 4.320 -0.001 0.000 0.209 55 K C 1.785 178.403 176.600 0.031 0.000 1.048 55 K CA 2.099 58.403 56.287 0.028 0.000 0.927 55 K CB -0.183 32.333 32.500 0.026 0.000 0.712 55 K HN 0.277 nan 8.250 nan 0.000 0.441 56 D N -0.027 120.395 120.400 0.036 0.000 2.117 56 D HA -0.142 4.498 4.640 -0.001 0.000 0.197 56 D C 1.784 178.106 176.300 0.037 0.000 0.987 56 D CA 1.487 55.510 54.000 0.038 0.000 0.829 56 D CB -0.299 40.531 40.800 0.050 0.000 0.961 56 D HN 0.253 nan 8.370 nan 0.000 0.460 57 A N 0.907 123.751 122.820 0.040 0.000 1.902 57 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 57 A C 2.086 179.692 177.584 0.037 0.000 1.181 57 A CA 1.478 53.540 52.037 0.042 0.000 0.623 57 A CB -0.511 18.517 19.000 0.046 0.000 0.818 57 A HN 0.196 nan 8.150 nan 0.000 0.443 58 E N -0.396 119.824 120.200 0.034 0.000 2.051 58 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 58 E C 2.029 178.645 176.600 0.026 0.000 0.991 58 E CA 1.439 57.856 56.400 0.030 0.000 0.799 58 E CB -0.298 29.418 29.700 0.027 0.000 0.748 58 E HN 0.389 nan 8.360 nan 0.000 0.449 59 V N 1.386 121.314 119.914 0.024 0.000 2.261 59 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 59 V C 2.356 178.461 176.094 0.019 0.000 1.047 59 V CA 1.588 63.900 62.300 0.020 0.000 1.015 59 V CB -0.486 31.348 31.823 0.019 0.000 0.642 59 V HN 0.245 nan 8.190 nan 0.000 0.446 60 L N 0.298 121.534 121.223 0.022 0.000 2.042 60 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 60 L C 2.592 179.477 176.870 0.025 0.000 1.076 60 L CA 1.677 56.529 54.840 0.021 0.000 0.749 60 L CB -0.743 41.330 42.059 0.023 0.000 0.893 60 L HN 0.356 nan 8.230 nan 0.000 0.432 61 A N -1.837 121.000 122.820 0.030 0.000 2.172 61 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 61 A C 2.245 179.843 177.584 0.024 0.000 1.154 61 A CA 1.521 53.577 52.037 0.032 0.000 0.701 61 A CB -0.207 18.815 19.000 0.038 0.000 0.789 61 A HN 0.327 nan 8.150 nan 0.000 0.465 62 S N -0.888 114.824 115.700 0.019 0.000 2.578 62 S HA 0.298 4.767 4.470 -0.001 0.000 0.231 62 S C 1.113 175.719 174.600 0.011 0.000 0.994 62 S CA -0.371 57.838 58.200 0.014 0.000 0.956 62 S CB -0.095 63.114 63.200 0.015 0.000 0.870 62 S HN 0.503 nan 8.310 nan 0.000 0.494 63 L N 1.086 122.315 121.223 0.011 0.000 2.456 63 L HA 0.043 4.383 4.340 -0.001 0.000 0.224 63 L C 1.674 178.548 176.870 0.006 0.000 1.148 63 L CA 0.694 55.539 54.840 0.008 0.000 0.825 63 L CB -0.633 41.431 42.059 0.008 0.000 0.937 63 L HN 0.520 nan 8.230 nan 0.000 0.450 64 G N 0.600 109.403 108.800 0.005 0.000 2.198 64 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.257 64 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.257 64 G C 0.208 175.109 174.900 0.000 0.000 1.042 64 G CA -0.111 44.990 45.100 0.001 0.000 0.791 64 G HN 0.250 nan 8.290 nan 0.000 0.502 65 L N -0.985 120.240 121.223 0.003 0.000 2.473 65 L HA 0.325 4.665 4.340 -0.001 0.000 0.268 65 L C 1.903 178.769 176.870 -0.006 0.000 1.215 65 L CA 0.229 55.071 54.840 0.003 0.000 0.823 65 L CB 0.487 42.552 42.059 0.010 0.000 1.099 65 L HN 0.237 nan 8.230 nan 0.000 0.483 66 K N 2.218 122.613 120.400 -0.008 0.000 2.103 66 K HA 0.036 4.356 4.320 -0.001 0.000 0.204 66 K C 0.734 177.310 176.600 -0.040 0.000 1.052 66 K CA 0.894 57.167 56.287 -0.023 0.000 0.945 66 K CB -0.027 32.461 32.500 -0.020 0.000 0.722 66 K HN 0.671 nan 8.250 nan 0.000 0.443 67 A N 1.874 124.678 122.820 -0.027 0.000 2.531 67 A HA 0.069 4.389 4.320 -0.001 0.000 0.236 67 A C -0.683 176.866 177.584 -0.058 0.000 1.062 67 A CA 0.066 52.074 52.037 -0.049 0.000 0.760 67 A CB -0.033 18.975 19.000 0.014 0.000 0.995 67 A HN 0.415 nan 8.150 nan 0.000 0.501 68 K N 1.306 121.627 120.400 -0.132 0.000 2.322 68 K HA 0.379 4.699 4.320 -0.001 0.000 0.283 68 K C -0.796 175.848 176.600 0.073 0.000 1.042 68 K CA -0.267 55.995 56.287 -0.041 0.000 0.958 68 K CB 1.099 33.555 32.500 -0.074 0.000 0.984 68 K HN 0.400 nan 8.250 nan 0.000 0.473 69 V N 4.278 124.240 119.914 0.080 0.000 2.407 69 V HA 0.279 4.399 4.120 -0.001 0.000 0.278 69 V C -0.147 176.017 176.094 0.118 0.000 1.037 69 V CA -0.685 61.673 62.300 0.097 0.000 0.900 69 V CB 1.256 33.117 31.823 0.064 0.000 0.983 69 V HN 0.591 nan 8.190 nan 0.000 0.459 70 V N 1.907 121.902 119.914 0.136 0.000 2.876 70 V HA 0.837 4.957 4.120 -0.001 0.000 0.312 70 V C -0.461 175.696 176.094 0.105 0.000 1.085 70 V CA -0.345 62.031 62.300 0.127 0.000 0.945 70 V CB 2.033 33.951 31.823 0.157 0.000 1.017 70 V HN 0.762 nan 8.190 nan 0.000 0.428 71 T N 1.657 116.264 114.554 0.089 0.000 2.940 71 T HA 0.461 4.811 4.350 -0.001 0.000 0.288 71 T C -1.068 173.692 174.700 0.100 0.000 1.033 71 T CA -0.390 61.767 62.100 0.094 0.000 1.033 71 T CB 1.047 69.958 68.868 0.073 0.000 1.079 71 T HN 1.075 nan 8.240 nan 0.000 0.496 72 H N 4.625 123.698 119.070 0.005 0.000 2.511 72 H HA 0.576 5.131 4.556 -0.001 0.000 0.328 72 H C -0.610 174.703 175.328 -0.024 0.000 1.044 72 H CA -0.564 55.471 56.048 -0.020 0.000 1.212 72 H CB 0.516 30.260 29.762 -0.030 0.000 1.428 72 H HN 0.691 nan 8.280 nan 0.000 0.483 73 I N 1.091 121.491 120.570 -0.283 0.000 3.042 73 I HA 0.414 4.584 4.170 -0.001 0.000 0.310 73 I C -0.534 175.429 176.117 -0.257 0.000 1.117 73 I CA -1.298 59.901 61.300 -0.169 0.000 1.003 73 I CB 2.384 40.332 38.000 -0.087 0.000 1.228 73 I HN 0.406 nan 8.210 nan 0.000 0.443 74 Q N 1.184 120.889 119.800 -0.159 0.000 2.432 74 Q HA 0.089 4.428 4.340 -0.001 0.000 0.264 74 Q C -0.295 175.599 176.000 -0.178 0.000 1.035 74 Q CA -0.223 55.474 55.803 -0.176 0.000 0.908 74 Q CB 1.150 29.802 28.738 -0.144 0.000 1.280 74 Q HN 0.725 nan 8.270 nan 0.000 0.455 75 C N 4.556 123.727 119.300 -0.215 0.000 2.645 75 C HA 0.216 4.676 4.460 -0.001 0.000 0.451 75 C C -0.348 174.543 174.990 -0.164 0.000 1.018 75 C CA -0.188 58.746 59.018 -0.141 0.000 1.180 75 C CB -1.925 25.785 27.740 -0.050 0.000 1.563 75 C HN 0.559 nan 8.230 nan 0.000 0.551 76 R N 3.245 123.669 120.500 -0.126 0.000 2.725 76 R HA 0.333 4.672 4.340 -0.001 0.000 0.277 76 R C 0.695 176.921 176.300 -0.124 0.000 0.987 76 R CA -0.914 55.110 56.100 -0.127 0.000 0.901 76 R CB 1.283 31.503 30.300 -0.133 0.000 1.207 76 R HN 0.380 nan 8.270 nan 0.000 0.463 77 L N 1.294 122.427 121.223 -0.149 0.000 2.079 77 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 77 L C 1.613 178.310 176.870 -0.289 0.000 1.081 77 L CA 1.834 56.524 54.840 -0.251 0.000 0.752 77 L CB -0.324 41.589 42.059 -0.244 0.000 0.896 77 L HN 0.768 nan 8.230 nan 0.000 0.433 78 D N -0.173 120.116 120.400 -0.186 0.000 2.123 78 D HA -0.167 4.473 4.640 -0.001 0.000 0.200 78 D C 2.045 178.276 176.300 -0.116 0.000 0.976 78 D CA 1.250 55.160 54.000 -0.150 0.000 0.831 78 D CB -0.368 40.370 40.800 -0.103 0.000 0.974 78 D HN 0.209 nan 8.370 nan 0.000 0.469 79 A N 1.044 123.806 122.820 -0.097 0.000 1.933 79 A HA 0.114 4.433 4.320 -0.001 0.000 0.218 79 A C 2.426 179.984 177.584 -0.043 0.000 1.175 79 A CA 2.340 54.340 52.037 -0.062 0.000 0.628 79 A CB -1.030 17.931 19.000 -0.064 0.000 0.814 79 A HN 0.363 nan 8.150 nan 0.000 0.444 80 A N -0.139 122.643 122.820 -0.064 0.000 1.933 80 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 80 A C 2.113 179.758 177.584 0.102 0.000 1.175 80 A CA 2.020 54.068 52.037 0.018 0.000 0.628 80 A CB -0.461 18.556 19.000 0.028 0.000 0.814 80 A HN 0.582 nan 8.150 nan 0.000 0.444 81 K N -0.162 120.209 120.400 -0.048 0.000 2.009 81 K HA -0.134 4.185 4.320 -0.001 0.000 0.210 81 K C 1.806 178.461 176.600 0.091 0.000 1.049 81 K CA 1.907 58.236 56.287 0.070 0.000 0.929 81 K CB -0.376 32.076 32.500 -0.081 0.000 0.714 81 K HN 0.213 nan 8.250 nan 0.000 0.440 82 V N 1.417 121.350 119.914 0.031 0.000 2.332 82 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 82 V C 2.500 178.624 176.094 0.050 0.000 1.055 82 V CA 2.040 64.360 62.300 0.034 0.000 1.038 82 V CB -0.959 30.872 31.823 0.013 0.000 0.651 82 V HN 0.537 nan 8.190 nan 0.000 0.450 83 A N -0.117 122.736 122.820 0.055 0.000 1.865 83 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 83 A C 2.506 180.134 177.584 0.074 0.000 1.191 83 A CA 2.196 54.270 52.037 0.060 0.000 0.623 83 A CB -0.926 18.107 19.000 0.055 0.000 0.826 83 A HN 0.429 nan 8.150 nan 0.000 0.444 84 V N 0.395 120.371 119.914 0.104 0.000 2.407 84 V HA -0.252 3.868 4.120 -0.001 0.000 0.248 84 V C 2.033 178.168 176.094 0.067 0.000 1.055 84 V CA 2.772 65.124 62.300 0.087 0.000 1.049 84 V CB -0.709 31.170 31.823 0.093 0.000 0.662 84 V HN 0.708 nan 8.190 nan 0.000 0.455 85 E N 0.240 120.483 120.200 0.072 0.000 2.333 85 E HA -0.160 4.190 4.350 -0.001 0.000 0.198 85 E C 2.088 178.715 176.600 0.045 0.000 1.007 85 E CA 1.500 57.933 56.400 0.055 0.000 0.845 85 E CB -0.244 29.489 29.700 0.055 0.000 0.766 85 E HN 0.910 nan 8.360 nan 0.000 0.507 86 T N -2.946 111.636 114.554 0.046 0.000 3.085 86 T HA 0.087 4.437 4.350 -0.001 0.000 0.263 86 T C 1.652 176.376 174.700 0.039 0.000 1.127 86 T CA 0.536 62.661 62.100 0.041 0.000 1.103 86 T CB 0.158 69.052 68.868 0.043 0.000 0.921 86 T HN 0.261 nan 8.240 nan 0.000 0.510 87 G N 1.332 110.157 108.800 0.042 0.000 2.148 87 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.254 87 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.254 87 G C 0.251 175.178 174.900 0.044 0.000 0.981 87 G CA 0.180 45.304 45.100 0.040 0.000 0.670 87 G HN 1.456 nan 8.290 nan 0.000 0.528 88 V N -2.336 117.608 119.914 0.051 0.000 3.178 88 V HA 0.441 4.561 4.120 -0.001 0.000 0.306 88 V C 1.364 177.497 176.094 0.065 0.000 1.107 88 V CA 1.153 63.488 62.300 0.059 0.000 1.195 88 V CB 0.713 32.576 31.823 0.066 0.000 0.993 88 V HN 0.232 nan 8.190 nan 0.000 0.493 89 Q N 1.983 121.827 119.800 0.074 0.000 2.398 89 Q HA 0.381 4.721 4.340 -0.001 0.000 0.204 89 Q C 0.802 176.865 176.000 0.104 0.000 0.932 89 Q CA 0.997 56.849 55.803 0.081 0.000 0.916 89 Q CB 0.527 29.309 28.738 0.072 0.000 1.024 89 Q HN 1.138 nan 8.270 nan 0.000 0.504 90 G N -0.638 108.227 108.800 0.109 0.000 2.690 90 G HA2 0.672 4.631 3.960 -0.001 0.000 0.293 90 G HA3 0.672 4.631 3.960 -0.001 0.000 0.293 90 G C -1.526 173.421 174.900 0.079 0.000 1.399 90 G CA -0.649 44.514 45.100 0.106 0.000 0.890 90 G HN 0.050 nan 8.290 nan 0.000 0.485 91 I N 1.024 121.628 120.570 0.056 0.000 2.466 91 I HA 0.274 4.444 4.170 -0.001 0.000 0.289 91 I C -1.262 174.855 176.117 -0.000 0.000 1.026 91 I CA -0.809 60.511 61.300 0.033 0.000 1.078 91 I CB 2.435 40.458 38.000 0.037 0.000 1.249 91 I HN 0.208 nan 8.210 nan 0.000 0.429 92 D N 7.793 128.174 120.400 -0.032 0.000 2.443 92 D HA 0.399 5.039 4.640 -0.001 0.000 0.221 92 D C -0.303 175.854 176.300 -0.239 0.000 1.097 92 D CA -0.135 53.810 54.000 -0.092 0.000 0.865 92 D CB 1.210 42.001 40.800 -0.014 0.000 1.034 92 D HN 0.252 nan 8.370 nan 0.000 0.511 93 L N 2.084 123.193 121.223 -0.190 0.000 2.349 93 L HA 0.365 4.704 4.340 -0.001 0.000 0.275 93 L C -0.105 176.538 176.870 -0.378 0.000 1.115 93 L CA -0.791 53.909 54.840 -0.234 0.000 0.820 93 L CB 0.814 42.847 42.059 -0.043 0.000 1.135 93 L HN 0.138 nan 8.230 nan 0.000 0.445 94 L N 3.686 124.665 121.223 -0.406 0.000 2.343 94 L HA 0.426 4.766 4.340 -0.001 0.000 0.278 94 L C -0.975 175.752 176.870 -0.238 0.000 0.996 94 L CA -0.018 54.616 54.840 -0.342 0.000 0.831 94 L CB 1.179 43.079 42.059 -0.266 0.000 1.232 94 L HN 0.305 nan 8.230 nan 0.000 0.413 95 F N 4.556 124.270 119.950 -0.393 0.000 2.404 95 F HA 0.575 5.102 4.527 -0.000 0.000 0.359 95 F C 1.142 176.875 175.800 -0.112 0.000 1.134 95 F CA -0.124 57.761 58.000 -0.191 0.000 1.160 95 F CB 0.635 39.567 39.000 -0.114 0.000 1.186 95 F HN 0.637 nan 8.300 nan 0.000 0.526 96 G N 3.830 112.599 108.800 -0.053 0.000 2.503 96 G HA2 0.372 4.331 3.960 -0.001 0.000 0.257 96 G HA3 0.372 4.331 3.960 -0.001 0.000 0.257 96 G C -0.089 174.875 174.900 0.106 0.000 1.214 96 G CA -0.313 44.789 45.100 0.003 0.000 0.839 96 G HN 0.681 nan 8.290 nan 0.000 0.559 107 R N 1.808 122.323 120.500 0.026 0.000 2.494 107 R HA 0.497 4.837 4.340 -0.001 0.000 0.305 107 R C -0.122 176.190 176.300 0.020 0.000 0.959 107 R CA -0.957 55.161 56.100 0.031 0.000 0.864 107 R CB 1.520 31.852 30.300 0.054 0.000 1.159 107 R HN 0.358 nan 8.270 nan 0.000 0.446 108 D N 3.451 123.859 120.400 0.014 0.000 2.419 108 D HA -0.073 4.567 4.640 -0.001 0.000 0.236 108 D C 0.491 176.785 176.300 -0.010 0.000 1.165 108 D CA -0.238 53.763 54.000 0.002 0.000 0.882 108 D CB 0.996 41.797 40.800 0.002 0.000 1.201 108 D HN 0.244 nan 8.370 nan 0.000 0.443 109 I N 1.497 122.054 120.570 -0.022 0.000 2.333 109 I HA -0.079 4.091 4.170 -0.001 0.000 0.246 109 I C -0.723 175.366 176.117 -0.047 0.000 1.106 109 I CA 0.019 61.293 61.300 -0.042 0.000 1.411 109 I CB -2.487 35.490 38.000 -0.039 0.000 1.082 109 I HN 0.365 nan 8.210 nan 0.000 0.420 110 P HA -0.161 nan 4.420 nan 0.000 0.218 110 P C 1.807 179.089 177.300 -0.031 0.000 1.148 110 P CA 1.441 64.522 63.100 -0.033 0.000 0.822 110 P CB -0.160 31.528 31.700 -0.021 0.000 0.784 111 R N 0.051 120.542 120.500 -0.014 0.000 2.062 111 R HA -0.051 4.289 4.340 -0.001 0.000 0.229 111 R C 2.186 178.500 176.300 0.023 0.000 1.128 111 R CA 1.268 57.373 56.100 0.009 0.000 0.960 111 R CB -0.825 29.490 30.300 0.026 0.000 0.855 111 R HN 0.105 nan 8.270 nan 0.000 0.432 112 I N 0.907 121.472 120.570 -0.008 0.000 2.208 112 I HA -0.322 3.848 4.170 -0.001 0.000 0.245 112 I C 2.300 178.340 176.117 -0.129 0.000 1.097 112 I CA 1.453 62.702 61.300 -0.085 0.000 1.363 112 I CB -0.228 37.615 38.000 -0.261 0.000 1.051 112 I HN 0.267 nan 8.210 nan 0.000 0.413 113 I N 0.404 120.897 120.570 -0.128 0.000 2.226 113 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 113 I C 2.634 178.681 176.117 -0.116 0.000 1.100 113 I CA 1.415 62.624 61.300 -0.152 0.000 1.374 113 I CB -0.353 37.574 38.000 -0.123 0.000 1.057 113 I HN 0.275 nan 8.210 nan 0.000 0.413 114 E N 1.121 121.282 120.200 -0.065 0.000 2.051 114 E HA -0.263 4.087 4.350 -0.001 0.000 0.192 114 E C 2.038 178.629 176.600 -0.016 0.000 0.991 114 E CA 1.468 57.837 56.400 -0.052 0.000 0.799 114 E CB 0.030 29.712 29.700 -0.029 0.000 0.748 114 E HN 0.473 nan 8.360 nan 0.000 0.449 115 E N 0.130 120.364 120.200 0.057 0.000 2.058 115 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 115 E C 2.035 178.729 176.600 0.157 0.000 0.997 115 E CA 1.084 57.562 56.400 0.130 0.000 0.801 115 E CB -0.178 29.680 29.700 0.263 0.000 0.746 115 E HN 0.355 nan 8.360 nan 0.000 0.450 116 A N 1.536 124.468 122.820 0.188 0.000 1.873 116 A HA -0.207 4.113 4.320 -0.001 0.000 0.215 116 A C 1.968 179.535 177.584 -0.028 0.000 1.186 116 A CA 1.500 53.625 52.037 0.146 0.000 0.616 116 A CB -0.311 18.642 19.000 -0.079 0.000 0.823 116 A HN 0.036 nan 8.150 nan 0.000 0.442 117 K N -0.516 119.799 120.400 -0.141 0.000 2.209 117 K HA -0.160 4.160 4.320 -0.001 0.000 0.204 117 K C 2.038 178.556 176.600 -0.137 0.000 1.048 117 K CA 1.352 57.500 56.287 -0.231 0.000 0.940 117 K CB -0.063 32.213 32.500 -0.374 0.000 0.729 117 K HN 0.727 nan 8.250 nan 0.000 0.451 118 E N 0.615 120.776 120.200 -0.064 0.000 2.047 118 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 118 E C 1.844 178.461 176.600 0.029 0.000 0.987 118 E CA 1.082 57.470 56.400 -0.020 0.000 0.799 118 E CB 0.197 29.892 29.700 -0.009 0.000 0.752 118 E HN 0.012 nan 8.360 nan 0.000 0.449 119 V N 1.281 121.218 119.914 0.039 0.000 2.295 119 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 119 V C 2.389 178.553 176.094 0.117 0.000 1.049 119 V CA 1.724 64.067 62.300 0.072 0.000 1.024 119 V CB -0.414 31.445 31.823 0.061 0.000 0.648 119 V HN 0.337 nan 8.190 nan 0.000 0.447 120 I N 0.524 121.134 120.570 0.067 0.000 2.226 120 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 120 I C 2.633 178.777 176.117 0.045 0.000 1.100 120 I CA 1.509 62.843 61.300 0.056 0.000 1.374 120 I CB -0.577 37.431 38.000 0.013 0.000 1.057 120 I HN 0.280 nan 8.210 nan 0.000 0.413 121 A N 0.150 122.978 122.820 0.014 0.000 1.898 121 A HA -0.273 4.046 4.320 -0.001 0.000 0.216 121 A C 2.301 179.907 177.584 0.037 0.000 1.181 121 A CA 1.449 53.490 52.037 0.007 0.000 0.620 121 A CB -1.040 17.942 19.000 -0.029 0.000 0.819 121 A HN 0.538 nan 8.150 nan 0.000 0.442 122 Y N 0.828 121.114 120.300 -0.022 0.000 2.114 122 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 122 Y C 1.937 177.833 175.900 -0.006 0.000 1.165 122 Y CA 2.066 60.158 58.100 -0.013 0.000 1.148 122 Y CB -0.309 38.143 38.460 -0.012 0.000 0.972 122 Y HN 0.286 nan 8.280 nan 0.000 0.504 123 I N -0.171 120.396 120.570 -0.005 0.000 2.226 123 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 123 I C 2.382 178.418 176.117 -0.135 0.000 1.100 123 I CA 1.067 62.317 61.300 -0.083 0.000 1.374 123 I CB -0.434 37.605 38.000 0.065 0.000 1.057 123 I HN 0.149 nan 8.210 nan 0.000 0.413 124 R N 0.665 121.117 120.500 -0.080 0.000 2.096 124 R HA -0.178 4.162 4.340 -0.001 0.000 0.235 124 R C 2.093 178.320 176.300 -0.122 0.000 1.127 124 R CA 1.293 57.347 56.100 -0.076 0.000 0.968 124 R CB -0.599 29.685 30.300 -0.027 0.000 0.861 124 R HN 0.400 nan 8.270 nan 0.000 0.440 125 E N 0.647 120.751 120.200 -0.160 0.000 2.028 125 E HA -0.026 4.323 4.350 -0.001 0.000 0.190 125 E C 1.687 178.157 176.600 -0.217 0.000 0.984 125 E CA 1.623 57.923 56.400 -0.167 0.000 0.800 125 E CB -0.234 29.374 29.700 -0.155 0.000 0.758 125 E HN 0.195 nan 8.360 nan 0.000 0.448 126 A N -0.177 122.420 122.820 -0.372 0.000 2.016 126 A HA 0.433 4.753 4.320 -0.001 0.000 0.217 126 A C 1.222 178.694 177.584 -0.187 0.000 1.162 126 A CA 1.046 52.875 52.037 -0.347 0.000 0.662 126 A CB -0.094 18.512 19.000 -0.656 0.000 0.812 126 A HN 0.377 nan 8.150 nan 0.000 0.450 127 A N -0.746 121.977 122.820 -0.161 0.000 3.124 127 A HA 0.559 4.879 4.320 -0.001 0.000 0.295 127 A C -2.026 175.509 177.584 -0.082 0.000 1.199 127 A CA -0.584 51.409 52.037 -0.073 0.000 0.845 127 A CB 0.405 19.387 19.000 -0.028 0.000 1.381 127 A HN 0.072 nan 8.150 nan 0.000 0.537 128 P HA -0.148 nan 4.420 nan 0.000 0.225 128 P C 0.702 177.836 177.300 -0.277 0.000 1.148 128 P CA 1.458 64.415 63.100 -0.239 0.000 0.779 128 P CB -0.064 31.433 31.700 -0.338 0.000 0.780 129 H N -1.707 117.362 119.070 -0.002 0.000 2.548 129 H HA 0.125 4.680 4.556 -0.001 0.000 0.265 129 H C 0.578 175.919 175.328 0.021 0.000 0.969 129 H CA -0.343 55.711 56.048 0.010 0.000 1.155 129 H CB -0.130 29.637 29.762 0.009 0.000 1.394 129 H HN -0.095 nan 8.280 nan 0.000 0.570 130 V N 2.234 122.205 119.914 0.094 0.000 2.555 130 V HA -0.019 4.101 4.120 -0.001 0.000 0.286 130 V C 0.459 176.596 176.094 0.070 0.000 1.044 130 V CA -0.250 62.099 62.300 0.082 0.000 1.026 130 V CB 1.130 32.989 31.823 0.060 0.000 0.981 130 V HN 0.388 nan 8.190 nan 0.000 0.480 131 E N 3.128 123.380 120.200 0.087 0.000 2.338 131 E HA 0.398 4.748 4.350 -0.001 0.000 0.272 131 E C -0.997 175.638 176.600 0.058 0.000 1.029 131 E CA -0.340 56.108 56.400 0.080 0.000 0.872 131 E CB 1.633 31.403 29.700 0.117 0.000 1.015 131 E HN 0.436 nan 8.360 nan 0.000 0.417 132 V N 3.894 123.833 119.914 0.042 0.000 2.495 132 V HA 0.362 4.482 4.120 -0.001 0.000 0.298 132 V C 0.046 176.152 176.094 0.020 0.000 1.031 132 V CA -0.839 61.484 62.300 0.038 0.000 0.871 132 V CB 1.634 33.488 31.823 0.052 0.000 0.988 132 V HN 0.561 nan 8.190 nan 0.000 0.432 133 R N 3.764 124.266 120.500 0.003 0.000 2.589 133 R HA 0.532 4.872 4.340 -0.001 0.000 0.293 133 R C -2.085 174.233 176.300 0.031 0.000 0.963 133 R CA -0.546 55.543 56.100 -0.019 0.000 0.905 133 R CB 1.929 32.176 30.300 -0.087 0.000 1.144 133 R HN 0.601 nan 8.270 nan 0.000 0.459 134 F N 1.868 121.731 119.950 -0.146 0.000 2.493 134 F HA 0.481 5.008 4.527 -0.001 0.000 0.329 134 F C -1.184 174.478 175.800 -0.230 0.000 1.126 134 F CA -0.194 57.707 58.000 -0.166 0.000 0.937 134 F CB 1.960 40.844 39.000 -0.192 0.000 1.146 134 F HN 0.405 nan 8.300 nan 0.000 0.442 135 S N 3.796 119.033 115.700 -0.771 0.000 2.542 135 S HA 0.853 5.323 4.470 -0.001 0.000 0.293 135 S C -0.845 173.359 174.600 -0.660 0.000 1.089 135 S CA -0.707 57.178 58.200 -0.525 0.000 0.961 135 S CB 1.731 64.795 63.200 -0.225 0.000 1.062 135 S HN 0.878 nan 8.310 nan 0.000 0.483 136 A N 1.648 124.377 122.820 -0.150 0.000 2.301 136 A HA 0.542 4.861 4.320 -0.001 0.000 0.312 136 A C 0.087 177.673 177.584 0.003 0.000 1.182 136 A CA -0.560 51.468 52.037 -0.016 0.000 0.826 136 A CB 0.251 19.360 19.000 0.180 0.000 1.134 136 A HN 0.833 nan 8.150 nan 0.000 0.501 137 E N 1.508 121.717 120.200 0.015 0.000 2.415 137 E HA 0.075 4.425 4.350 -0.001 0.000 0.262 137 E C -0.473 176.145 176.600 0.030 0.000 1.038 137 E CA 0.346 56.756 56.400 0.017 0.000 0.921 137 E CB 0.251 29.967 29.700 0.026 0.000 0.950 137 E HN 0.685 nan 8.360 nan 0.000 0.438 138 D N 2.414 122.842 120.400 0.047 0.000 2.705 138 D HA -0.155 4.484 4.640 -0.001 0.000 0.240 138 D C 0.344 176.667 176.300 0.039 0.000 1.137 138 D CA 1.189 55.233 54.000 0.074 0.000 0.677 138 D CB -1.061 39.774 40.800 0.057 0.000 1.049 138 D HN 0.561 nan 8.370 nan 0.000 0.427 139 T N -1.094 113.441 114.554 -0.031 0.000 2.759 139 T HA -0.155 4.194 4.350 -0.001 0.000 0.269 139 T C 1.727 176.241 174.700 -0.311 0.000 1.042 139 T CA 1.322 63.279 62.100 -0.239 0.000 1.140 139 T CB -0.273 68.323 68.868 -0.454 0.000 0.864 139 T HN 0.351 nan 8.240 nan 0.000 0.455 140 F N 0.976 120.950 119.950 0.040 0.000 2.615 140 F HA 0.208 4.734 4.527 -0.001 0.000 0.297 140 F C 2.380 178.195 175.800 0.025 0.000 1.124 140 F CA 0.338 58.363 58.000 0.040 0.000 1.451 140 F CB -0.174 38.875 39.000 0.081 0.000 1.103 140 F HN -0.047 nan 8.300 nan 0.000 0.569 141 R N -0.661 119.928 120.500 0.148 0.000 2.334 141 R HA 0.193 4.532 4.340 -0.001 0.000 0.212 141 R C 0.478 176.801 176.300 0.039 0.000 0.897 141 R CA 0.001 56.157 56.100 0.093 0.000 1.056 141 R CB 0.115 30.470 30.300 0.091 0.000 1.046 141 R HN 0.034 nan 8.270 nan 0.000 0.513 142 S N 2.133 117.835 115.700 0.003 0.000 2.572 142 S HA -0.005 4.465 4.470 -0.001 0.000 0.279 142 S C 0.072 174.655 174.600 -0.029 0.000 1.341 142 S CA -0.388 57.798 58.200 -0.022 0.000 1.043 142 S CB 1.019 64.182 63.200 -0.062 0.000 0.887 142 S HN 0.227 nan 8.310 nan 0.000 0.516 143 E N 1.597 121.783 120.200 -0.022 0.000 2.415 143 E HA -0.007 4.343 4.350 -0.001 0.000 0.263 143 E C 0.721 177.293 176.600 -0.047 0.000 0.995 143 E CA 0.174 56.560 56.400 -0.023 0.000 0.915 143 E CB 0.371 30.063 29.700 -0.013 0.000 0.951 143 E HN 0.692 nan 8.360 nan 0.000 0.449 144 E N 2.912 123.086 120.200 -0.043 0.000 2.107 144 E HA -0.250 4.100 4.350 -0.001 0.000 0.191 144 E C 1.433 177.992 176.600 -0.069 0.000 0.982 144 E CA 1.051 57.410 56.400 -0.068 0.000 0.809 144 E CB 0.142 29.815 29.700 -0.046 0.000 0.756 144 E HN 0.781 nan 8.360 nan 0.000 0.459 145 Q N 0.285 120.058 119.800 -0.044 0.000 2.096 145 Q HA -0.186 4.154 4.340 -0.001 0.000 0.204 145 Q C 1.753 177.726 176.000 -0.045 0.000 0.982 145 Q CA 1.595 57.375 55.803 -0.038 0.000 0.850 145 Q CB -0.008 28.715 28.738 -0.023 0.000 0.901 145 Q HN 0.273 nan 8.270 nan 0.000 0.422 146 D N 0.474 120.846 120.400 -0.046 0.000 2.149 146 D HA -0.109 4.530 4.640 -0.001 0.000 0.201 146 D C 1.819 178.082 176.300 -0.062 0.000 0.972 146 D CA 0.516 54.489 54.000 -0.045 0.000 0.835 146 D CB -0.123 40.654 40.800 -0.038 0.000 0.966 146 D HN 0.078 nan 8.370 nan 0.000 0.476 147 L N 0.548 121.710 121.223 -0.101 0.000 1.994 147 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 147 L C 2.138 178.887 176.870 -0.203 0.000 1.071 147 L CA 1.477 56.206 54.840 -0.185 0.000 0.745 147 L CB -0.450 41.438 42.059 -0.286 0.000 0.892 147 L HN -0.002 nan 8.230 nan 0.000 0.431 148 L N -0.670 120.456 121.223 -0.162 0.000 2.131 148 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 148 L C 2.669 179.534 176.870 -0.007 0.000 1.092 148 L CA 0.965 55.750 54.840 -0.091 0.000 0.759 148 L CB -0.967 41.050 42.059 -0.070 0.000 0.903 148 L HN 0.401 nan 8.230 nan 0.000 0.435 149 A N -0.177 122.633 122.820 -0.017 0.000 1.902 149 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 149 A C 2.348 179.939 177.584 0.012 0.000 1.181 149 A CA 1.727 53.761 52.037 -0.005 0.000 0.623 149 A CB -0.739 18.250 19.000 -0.019 0.000 0.818 149 A HN 0.175 nan 8.150 nan 0.000 0.443 150 V N -1.388 118.542 119.914 0.028 0.000 2.307 150 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 150 V C 2.413 178.572 176.094 0.108 0.000 1.045 150 V CA 1.850 64.169 62.300 0.031 0.000 1.024 150 V CB -1.050 30.804 31.823 0.052 0.000 0.651 150 V HN 0.617 nan 8.190 nan 0.000 0.449 151 Y N 0.649 120.919 120.300 -0.050 0.000 2.224 151 Y HA -0.188 4.361 4.550 -0.001 0.000 0.289 151 Y C 2.620 178.497 175.900 -0.039 0.000 1.146 151 Y CA 1.407 59.494 58.100 -0.022 0.000 1.182 151 Y CB -0.623 37.851 38.460 0.023 0.000 0.983 151 Y HN 0.388 nan 8.280 nan 0.000 0.524 152 E N -0.245 120.032 120.200 0.128 0.000 2.110 152 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 152 E C 2.232 178.847 176.600 0.026 0.000 0.988 152 E CA 1.087 57.522 56.400 0.058 0.000 0.804 152 E CB -0.121 29.602 29.700 0.037 0.000 0.745 152 E HN 0.369 nan 8.360 nan 0.000 0.458 153 A N 0.088 122.915 122.820 0.011 0.000 1.970 153 A HA -0.008 4.312 4.320 -0.001 0.000 0.216 153 A C 2.194 179.800 177.584 0.037 0.000 1.170 153 A CA 0.770 52.816 52.037 0.016 0.000 0.645 153 A CB 0.051 19.037 19.000 -0.024 0.000 0.816 153 A HN 0.216 nan 8.150 nan 0.000 0.447 154 V N -0.574 119.294 119.914 -0.076 0.000 2.725 154 V HA -0.038 4.082 4.120 -0.001 0.000 0.247 154 V C 2.914 178.996 176.094 -0.020 0.000 1.058 154 V CA 1.171 63.384 62.300 -0.145 0.000 1.080 154 V CB -0.678 30.790 31.823 -0.592 0.000 0.713 154 V HN 0.550 nan 8.190 nan 0.000 0.465 155 A N 1.059 123.850 122.820 -0.049 0.000 1.948 155 A HA -0.165 4.155 4.320 -0.001 0.000 0.220 155 A C 0.340 177.887 177.584 -0.061 0.000 1.177 155 A CA 2.205 54.217 52.037 -0.041 0.000 0.636 155 A CB -1.845 17.145 19.000 -0.016 0.000 0.815 155 A HN 0.532 nan 8.150 nan 0.000 0.449 156 P HA -0.080 nan 4.420 nan 0.000 0.228 156 P C 0.167 177.196 177.300 -0.453 0.000 1.151 156 P CA 0.927 63.834 63.100 -0.322 0.000 0.770 156 P CB -0.126 31.276 31.700 -0.497 0.000 0.786 157 Y N -1.702 118.559 120.300 -0.066 0.000 2.467 157 Y HA 0.166 4.716 4.550 -0.000 0.000 0.250 157 Y C 1.188 177.058 175.900 -0.051 0.000 1.155 157 Y CA -0.444 57.620 58.100 -0.060 0.000 1.249 157 Y CB 0.266 38.681 38.460 -0.075 0.000 1.146 157 Y HN -0.203 nan 8.280 nan 0.000 0.524 158 V N -4.273 115.672 119.914 0.051 0.000 3.001 158 V HA 0.432 4.552 4.120 -0.001 0.000 0.314 158 V C 0.227 176.327 176.094 0.009 0.000 1.099 158 V CA -0.900 61.420 62.300 0.034 0.000 0.989 158 V CB 2.199 34.040 31.823 0.031 0.000 1.040 158 V HN -0.042 nan 8.190 nan 0.000 0.434 159 D N 0.749 121.157 120.400 0.013 0.000 2.289 159 D HA 0.092 4.732 4.640 -0.001 0.000 0.207 159 D C 0.709 177.004 176.300 -0.008 0.000 0.966 159 D CA 1.035 55.042 54.000 0.011 0.000 0.868 159 D CB 0.678 41.494 40.800 0.026 0.000 0.943 159 D HN 0.608 nan 8.370 nan 0.000 0.514 160 R N 0.310 120.793 120.500 -0.029 0.000 2.594 160 R HA 0.309 4.649 4.340 -0.001 0.000 0.265 160 R C -1.607 174.666 176.300 -0.045 0.000 1.070 160 R CA -0.570 55.494 56.100 -0.061 0.000 0.909 160 R CB 1.890 32.084 30.300 -0.177 0.000 1.243 160 R HN -0.134 nan 8.270 nan 0.000 0.455 161 V N 0.275 120.169 119.914 -0.034 0.000 2.815 161 V HA 0.994 5.114 4.120 -0.001 0.000 0.314 161 V C -0.064 176.026 176.094 -0.005 0.000 1.064 161 V CA -0.366 61.890 62.300 -0.073 0.000 0.952 161 V CB 1.741 33.468 31.823 -0.158 0.000 1.020 161 V HN 0.820 nan 8.190 nan 0.000 0.439 162 G N 2.166 110.956 108.800 -0.017 0.000 2.498 162 G HA2 0.740 4.700 3.960 -0.001 0.000 0.312 162 G HA3 0.740 4.700 3.960 -0.001 0.000 0.312 162 G C -1.668 173.333 174.900 0.168 0.000 1.230 162 G CA -0.907 44.232 45.100 0.065 0.000 0.968 162 G HN 0.734 nan 8.290 nan 0.000 0.481 163 L N 0.501 121.822 121.223 0.164 0.000 2.365 163 L HA 0.778 5.117 4.340 -0.001 0.000 0.273 163 L C 0.221 177.156 176.870 0.107 0.000 1.000 163 L CA -0.680 54.211 54.840 0.085 0.000 0.819 163 L CB 2.346 44.442 42.059 0.062 0.000 1.284 163 L HN 0.710 nan 8.230 nan 0.000 0.418 164 A N 0.861 123.732 122.820 0.085 0.000 2.332 164 A HA 0.528 4.847 4.320 -0.001 0.000 0.300 164 A C -0.983 176.802 177.584 0.335 0.000 1.153 164 A CA -0.462 51.667 52.037 0.154 0.000 0.764 164 A CB 0.814 19.846 19.000 0.054 0.000 1.174 164 A HN 0.648 nan 8.150 nan 0.000 0.467 165 D N 2.981 123.607 120.400 0.377 0.000 2.558 165 D HA 0.204 4.844 4.640 -0.001 0.000 0.221 165 D C 1.145 177.606 176.300 0.268 0.000 1.143 165 D CA 0.443 54.664 54.000 0.367 0.000 1.010 165 D CB 0.143 41.057 40.800 0.190 0.000 1.068 165 D HN 0.402 nan 8.370 nan 0.000 0.511 166 T N 0.886 115.569 114.554 0.215 0.000 2.720 166 T HA -0.098 4.251 4.350 -0.001 0.000 0.268 166 T C 1.650 176.297 174.700 -0.087 0.000 1.037 166 T CA 0.988 63.143 62.100 0.091 0.000 1.144 166 T CB 0.198 69.092 68.868 0.042 0.000 0.864 166 T HN 0.276 nan 8.240 nan 0.000 0.444 167 V N 0.110 120.026 119.914 0.002 0.000 3.621 167 V HA 0.399 4.519 4.120 -0.001 0.000 0.285 167 V C 1.556 177.667 176.094 0.028 0.000 1.346 167 V CA 0.322 62.604 62.300 -0.030 0.000 1.104 167 V CB -0.451 31.370 31.823 -0.004 0.000 0.913 167 V HN 0.639 nan 8.190 nan 0.000 0.432 168 G N 1.486 110.342 108.800 0.093 0.000 2.225 168 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.264 168 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.264 168 G C 0.533 175.473 174.900 0.066 0.000 1.060 168 G CA 0.710 45.879 45.100 0.114 0.000 0.833 168 G HN 1.150 nan 8.290 nan 0.000 0.498 169 V N -4.144 115.802 119.914 0.054 0.000 3.502 169 V HA 0.791 4.911 4.120 -0.001 0.000 0.288 169 V C 1.392 177.491 176.094 0.008 0.000 1.461 169 V CA 0.895 63.215 62.300 0.034 0.000 1.029 169 V CB -0.007 31.838 31.823 0.038 0.000 0.843 169 V HN 1.756 nan 8.190 nan 0.000 0.438 170 A N 1.053 123.856 122.820 -0.030 0.000 2.520 170 A HA 0.514 4.834 4.320 -0.001 0.000 0.235 170 A C 0.508 178.028 177.584 -0.107 0.000 1.065 170 A CA 0.931 52.887 52.037 -0.136 0.000 0.764 170 A CB -0.040 18.667 19.000 -0.488 0.000 1.002 170 A HN 0.463 nan 8.150 nan 0.000 0.502 171 T N 2.291 116.787 114.554 -0.097 0.000 2.943 171 T HA 0.488 4.838 4.350 -0.001 0.000 0.284 171 T C -1.719 172.929 174.700 -0.087 0.000 1.015 171 T CA -1.093 60.969 62.100 -0.062 0.000 1.042 171 T CB 1.404 70.256 68.868 -0.026 0.000 1.055 171 T HN 0.431 nan 8.240 nan 0.000 0.500 172 P HA 0.048 nan 4.420 nan 0.000 0.216 172 P C 1.338 178.624 177.300 -0.022 0.000 1.153 172 P CA 0.993 64.058 63.100 -0.059 0.000 0.848 172 P CB 0.241 31.924 31.700 -0.028 0.000 0.787 173 R N -0.628 119.868 120.500 -0.006 0.000 2.148 173 R HA -0.086 4.254 4.340 -0.001 0.000 0.223 173 R C 2.501 178.851 176.300 0.083 0.000 1.088 173 R CA 0.922 57.041 56.100 0.033 0.000 0.985 173 R CB -0.472 29.830 30.300 0.003 0.000 0.880 173 R HN 0.271 nan 8.270 nan 0.000 0.451 174 Q N 0.566 120.391 119.800 0.041 0.000 2.050 174 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 174 Q C 1.875 177.935 176.000 0.100 0.000 0.980 174 Q CA 1.664 57.507 55.803 0.067 0.000 0.840 174 Q CB 0.136 28.893 28.738 0.032 0.000 0.898 174 Q HN 0.181 nan 8.270 nan 0.000 0.424 175 V N 0.428 120.319 119.914 -0.039 0.000 2.295 175 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 175 V C 2.066 178.217 176.094 0.096 0.000 1.049 175 V CA 2.090 64.370 62.300 -0.033 0.000 1.024 175 V CB -0.916 30.707 31.823 -0.333 0.000 0.648 175 V HN 0.490 nan 8.190 nan 0.000 0.447 176 Y N 1.378 121.644 120.300 -0.056 0.000 2.081 176 Y HA -0.313 4.236 4.550 -0.001 0.000 0.280 176 Y C 2.407 178.315 175.900 0.013 0.000 1.163 176 Y CA 2.016 60.089 58.100 -0.046 0.000 1.135 176 Y CB -0.570 37.851 38.460 -0.065 0.000 0.970 176 Y HN 0.159 nan 8.280 nan 0.000 0.498 177 A N -0.260 122.661 122.820 0.168 0.000 1.902 177 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 177 A C 2.155 179.756 177.584 0.028 0.000 1.181 177 A CA 1.846 53.941 52.037 0.095 0.000 0.623 177 A CB -1.156 17.924 19.000 0.133 0.000 0.818 177 A HN 0.545 nan 8.150 nan 0.000 0.443 178 L N -0.304 120.981 121.223 0.102 0.000 2.131 178 L HA -0.017 4.323 4.340 -0.001 0.000 0.206 178 L C 2.336 179.221 176.870 0.026 0.000 1.087 178 L CA 1.505 56.392 54.840 0.078 0.000 0.767 178 L CB -0.418 41.734 42.059 0.155 0.000 0.917 178 L HN 0.133 nan 8.230 nan 0.000 0.441 179 V N 0.057 120.001 119.914 0.051 0.000 2.332 179 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 179 V C 2.725 178.771 176.094 -0.081 0.000 1.055 179 V CA 2.077 64.378 62.300 0.001 0.000 1.038 179 V CB -0.698 31.116 31.823 -0.015 0.000 0.651 179 V HN 0.452 nan 8.190 nan 0.000 0.450 180 R N -0.377 120.010 120.500 -0.188 0.000 2.091 180 R HA -0.152 4.188 4.340 -0.001 0.000 0.238 180 R C 2.379 178.630 176.300 -0.081 0.000 1.136 180 R CA 1.438 57.427 56.100 -0.185 0.000 0.959 180 R CB -0.327 29.813 30.300 -0.267 0.000 0.856 180 R HN 0.503 nan 8.270 nan 0.000 0.437 181 E N 0.376 120.542 120.200 -0.056 0.000 2.077 181 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 181 E C 2.183 178.771 176.600 -0.021 0.000 0.989 181 E CA 0.973 57.354 56.400 -0.032 0.000 0.800 181 E CB -0.204 29.477 29.700 -0.030 0.000 0.746 181 E HN 0.120 nan 8.360 nan 0.000 0.452 182 V N 1.580 121.484 119.914 -0.017 0.000 2.287 182 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 182 V C 2.570 178.692 176.094 0.047 0.000 1.053 182 V CA 2.040 64.358 62.300 0.030 0.000 1.027 182 V CB -0.502 31.363 31.823 0.071 0.000 0.646 182 V HN 0.140 nan 8.190 nan 0.000 0.447 183 R N 0.537 121.051 120.500 0.024 0.000 2.105 183 R HA -0.139 4.201 4.340 -0.001 0.000 0.239 183 R C 2.314 178.623 176.300 0.015 0.000 1.135 183 R CA 1.653 57.766 56.100 0.022 0.000 0.967 183 R CB -0.599 29.701 30.300 -0.001 0.000 0.861 183 R HN 0.398 nan 8.270 nan 0.000 0.442 184 R N -0.127 120.374 120.500 0.002 0.000 2.096 184 R HA -0.122 4.217 4.340 -0.001 0.000 0.240 184 R C 2.178 178.484 176.300 0.010 0.000 1.139 184 R CA 2.086 58.187 56.100 0.002 0.000 0.952 184 R CB -0.600 29.698 30.300 -0.004 0.000 0.854 184 R HN 0.393 nan 8.270 nan 0.000 0.436 185 V N -1.199 118.726 119.914 0.018 0.000 2.788 185 V HA -0.048 4.071 4.120 -0.001 0.000 0.251 185 V C 2.127 178.240 176.094 0.031 0.000 1.068 185 V CA 1.298 63.611 62.300 0.023 0.000 1.090 185 V CB -0.248 31.591 31.823 0.027 0.000 0.710 185 V HN 0.188 nan 8.190 nan 0.000 0.467 186 V N -1.205 118.735 119.914 0.043 0.000 3.354 186 V HA 0.675 4.794 4.120 -0.001 0.000 0.258 186 V C 1.310 177.416 176.094 0.020 0.000 1.159 186 V CA 0.535 62.859 62.300 0.039 0.000 1.125 186 V CB -1.143 30.718 31.823 0.063 0.000 0.774 186 V HN 1.507 nan 8.190 nan 0.000 0.464 187 G N 1.146 109.958 108.800 0.020 0.000 2.757 187 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.638 187 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.638 187 G C -1.353 173.559 174.900 0.020 0.000 1.344 187 G CA -0.076 45.032 45.100 0.012 0.000 0.855 187 G HN 0.359 nan 8.290 nan 0.000 0.537 188 P HA -0.011 nan 4.420 nan 0.000 0.227 188 P C 1.700 179.020 177.300 0.034 0.000 1.161 188 P CA 1.357 64.472 63.100 0.026 0.000 0.788 188 P CB 0.009 31.721 31.700 0.020 0.000 0.822 189 R N -0.007 120.508 120.500 0.024 0.000 2.075 189 R HA 0.061 4.400 4.340 -0.001 0.000 0.226 189 R C 0.566 176.891 176.300 0.040 0.000 1.114 189 R CA 0.623 56.739 56.100 0.027 0.000 0.972 189 R CB -1.408 28.898 30.300 0.010 0.000 0.869 189 R HN -0.078 nan 8.270 nan 0.000 0.437 190 V N 3.902 123.836 119.914 0.032 0.000 2.521 190 V HA 0.012 4.131 4.120 -0.001 0.000 0.286 190 V C -0.055 176.078 176.094 0.064 0.000 1.034 190 V CA -0.041 62.280 62.300 0.035 0.000 1.045 190 V CB 0.931 32.765 31.823 0.018 0.000 0.974 190 V HN 0.223 nan 8.190 nan 0.000 0.480 191 D N 3.942 124.386 120.400 0.073 0.000 2.360 191 D HA 0.473 5.113 4.640 -0.001 0.000 0.242 191 D C -0.166 176.195 176.300 0.101 0.000 1.184 191 D CA 0.160 54.234 54.000 0.124 0.000 0.930 191 D CB 1.271 42.156 40.800 0.142 0.000 1.161 191 D HN 0.351 nan 8.370 nan 0.000 0.447 192 I N 0.765 121.439 120.570 0.174 0.000 2.512 192 I HA 0.161 4.330 4.170 -0.001 0.000 0.287 192 I C -0.103 176.141 176.117 0.213 0.000 1.069 192 I CA -0.585 60.812 61.300 0.161 0.000 1.056 192 I CB 2.112 40.207 38.000 0.157 0.000 1.229 192 I HN 0.176 nan 8.210 nan 0.000 0.429 193 E N 6.000 126.295 120.200 0.159 0.000 2.191 193 E HA 0.447 4.797 4.350 -0.001 0.000 0.274 193 E C -1.827 174.924 176.600 0.253 0.000 0.948 193 E CA -0.636 55.872 56.400 0.180 0.000 0.802 193 E CB 2.033 31.753 29.700 0.034 0.000 1.137 193 E HN 0.419 nan 8.360 nan 0.000 0.397 194 F N 3.815 123.838 119.950 0.121 0.000 2.467 194 F HA 0.360 4.887 4.527 -0.000 0.000 0.336 194 F C -1.318 174.558 175.800 0.126 0.000 1.123 194 F CA -0.679 57.406 58.000 0.141 0.000 0.964 194 F CB 1.282 40.344 39.000 0.103 0.000 1.136 194 F HN 0.573 nan 8.300 nan 0.000 0.447 195 H N 3.763 122.326 119.070 -0.844 0.000 2.646 195 H HA 0.678 5.234 4.556 -0.000 0.000 0.328 195 H C -0.696 174.018 175.328 -1.024 0.000 0.998 195 H CA -0.495 55.131 56.048 -0.704 0.000 1.225 195 H CB 1.374 30.951 29.762 -0.309 0.000 1.457 195 H HN 0.857 nan 8.280 nan 0.000 0.505 196 G N 4.316 112.461 108.800 -1.090 0.000 2.643 196 G HA2 0.216 4.175 3.960 -0.001 0.000 0.305 196 G HA3 0.216 4.175 3.960 -0.001 0.000 0.305 196 G C -1.171 173.502 174.900 -0.378 0.000 1.387 196 G CA -0.599 44.165 45.100 -0.560 0.000 0.982 196 G HN 0.675 nan 8.290 nan 0.000 0.501 197 H N 1.180 120.158 119.070 -0.153 0.000 2.607 197 H HA 0.125 4.681 4.556 -0.001 0.000 0.367 197 H C 0.107 175.419 175.328 -0.026 0.000 1.181 197 H CA 0.163 56.163 56.048 -0.080 0.000 1.402 197 H CB 1.944 31.698 29.762 -0.013 0.000 1.474 197 H HN 0.528 nan 8.280 nan 0.000 0.596 198 N N 0.778 119.522 118.700 0.074 0.000 2.273 198 N HA -0.012 4.727 4.740 -0.001 0.000 0.231 198 N C 0.106 175.658 175.510 0.070 0.000 1.134 198 N CA -0.074 53.008 53.050 0.053 0.000 0.856 198 N CB 0.130 38.629 38.487 0.021 0.000 1.068 198 N HN 0.488 nan 8.380 nan 0.000 0.510 199 D N -1.520 118.933 120.400 0.089 0.000 2.221 199 D HA -0.128 4.511 4.640 -0.001 0.000 0.204 199 D C 1.041 177.370 176.300 0.048 0.000 0.982 199 D CA 1.476 55.516 54.000 0.067 0.000 0.857 199 D CB 0.116 40.953 40.800 0.061 0.000 0.934 199 D HN 0.389 nan 8.370 nan 0.000 0.475 200 T N -4.035 110.547 114.554 0.046 0.000 3.228 200 T HA 0.471 4.820 4.350 -0.001 0.000 0.278 200 T C 1.417 176.136 174.700 0.032 0.000 1.014 200 T CA -0.045 62.076 62.100 0.034 0.000 0.904 200 T CB 0.563 69.448 68.868 0.028 0.000 1.110 200 T HN 0.177 nan 8.240 nan 0.000 0.541 201 G N 0.333 109.156 108.800 0.039 0.000 2.148 201 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.254 201 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.254 201 G C 0.645 175.566 174.900 0.036 0.000 0.981 201 G CA 0.041 45.165 45.100 0.040 0.000 0.670 201 G HN 0.650 nan 8.290 nan 0.000 0.528 202 C N 0.375 119.695 119.300 0.034 0.000 3.000 202 C HA 0.641 5.100 4.460 -0.001 0.000 0.286 202 C C 2.768 177.783 174.990 0.041 0.000 1.343 202 C CA 0.490 59.523 59.018 0.026 0.000 1.742 202 C CB -0.558 27.188 27.740 0.010 0.000 2.200 202 C HN 0.857 nan 8.230 nan 0.000 0.621 203 A N 1.363 124.212 122.820 0.048 0.000 1.902 203 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 203 A C 1.893 179.526 177.584 0.082 0.000 1.181 203 A CA 1.631 53.712 52.037 0.073 0.000 0.623 203 A CB -0.369 18.629 19.000 -0.002 0.000 0.818 203 A HN 0.575 nan 8.150 nan 0.000 0.443 204 I N -0.526 120.064 120.570 0.032 0.000 2.233 204 I HA -0.201 3.969 4.170 -0.001 0.000 0.243 204 I C 2.980 179.142 176.117 0.075 0.000 1.093 204 I CA 0.913 62.243 61.300 0.050 0.000 1.380 204 I CB -0.357 37.605 38.000 -0.064 0.000 1.067 204 I HN 0.338 nan 8.210 nan 0.000 0.413 205 A N 1.093 123.934 122.820 0.035 0.000 1.908 205 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 205 A C 2.046 179.644 177.584 0.023 0.000 1.181 205 A CA 2.078 54.147 52.037 0.053 0.000 0.627 205 A CB -0.692 18.322 19.000 0.024 0.000 0.818 205 A HN 0.410 nan 8.150 nan 0.000 0.445 206 N N 0.312 118.972 118.700 -0.067 0.000 2.188 206 N HA -0.053 4.687 4.740 -0.001 0.000 0.184 206 N C 1.856 176.989 175.510 -0.629 0.000 1.018 206 N CA 1.503 54.375 53.050 -0.297 0.000 0.858 206 N CB -0.610 37.742 38.487 -0.225 0.000 0.989 206 N HN 0.465 nan 8.380 nan 0.000 0.426 207 A N 0.229 122.842 122.820 -0.344 0.000 1.902 207 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 207 A C 2.162 179.693 177.584 -0.089 0.000 1.181 207 A CA 1.145 53.025 52.037 -0.262 0.000 0.623 207 A CB -0.935 18.085 19.000 0.034 0.000 0.818 207 A HN 0.418 nan 8.150 nan 0.000 0.443 208 Y N 0.840 121.109 120.300 -0.051 0.000 2.145 208 Y HA -0.160 4.389 4.550 -0.001 0.000 0.286 208 Y C 2.260 178.125 175.900 -0.057 0.000 1.145 208 Y CA 2.022 60.097 58.100 -0.040 0.000 1.148 208 Y CB -0.215 38.214 38.460 -0.052 0.000 0.981 208 Y HN 0.335 nan 8.280 nan 0.000 0.507 209 E N 0.503 120.525 120.200 -0.297 0.000 2.110 209 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 209 E C 2.413 178.895 176.600 -0.198 0.000 0.988 209 E CA 1.099 57.344 56.400 -0.258 0.000 0.804 209 E CB -0.629 29.024 29.700 -0.079 0.000 0.745 209 E HN 0.594 nan 8.360 nan 0.000 0.458 210 A N 1.436 124.071 122.820 -0.309 0.000 1.883 210 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 210 A C 2.330 179.831 177.584 -0.139 0.000 1.186 210 A CA 1.313 53.202 52.037 -0.246 0.000 0.624 210 A CB -0.721 18.044 19.000 -0.392 0.000 0.822 210 A HN 0.174 nan 8.150 nan 0.000 0.444 211 I N -0.418 120.061 120.570 -0.151 0.000 2.226 211 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 211 I C 2.399 178.459 176.117 -0.093 0.000 1.100 211 I CA 1.251 62.505 61.300 -0.076 0.000 1.374 211 I CB -0.377 37.560 38.000 -0.104 0.000 1.057 211 I HN 0.310 nan 8.210 nan 0.000 0.413 212 E N 0.900 120.966 120.200 -0.223 0.000 2.160 212 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 212 E C 2.175 178.787 176.600 0.019 0.000 0.991 212 E CA 1.394 57.737 56.400 -0.095 0.000 0.810 212 E CB -0.179 29.417 29.700 -0.174 0.000 0.742 212 E HN 0.512 nan 8.360 nan 0.000 0.466 213 A N -0.346 122.394 122.820 -0.133 0.000 2.208 213 A HA 0.254 4.574 4.320 -0.001 0.000 0.209 213 A C 1.668 179.137 177.584 -0.192 0.000 1.161 213 A CA 1.230 53.015 52.037 -0.421 0.000 0.782 213 A CB 0.099 18.694 19.000 -0.675 0.000 0.816 213 A HN 0.305 nan 8.150 nan 0.000 0.477 214 G N -2.533 106.225 108.800 -0.070 0.000 2.227 214 G HA2 0.220 4.180 3.960 -0.001 0.000 0.168 214 G HA3 0.220 4.180 3.960 -0.001 0.000 0.168 214 G C 0.366 175.303 174.900 0.062 0.000 1.006 214 G CA 0.002 45.104 45.100 0.003 0.000 0.684 214 G HN 1.375 nan 8.290 nan 0.000 0.489 215 A N 0.503 123.362 122.820 0.065 0.000 2.445 215 A HA 0.642 4.962 4.320 -0.001 0.000 0.242 215 A C 1.515 179.222 177.584 0.205 0.000 1.075 215 A CA 1.604 53.726 52.037 0.143 0.000 0.777 215 A CB 0.349 19.437 19.000 0.146 0.000 1.013 215 A HN 1.402 nan 8.150 nan 0.000 0.493 216 T N -1.432 113.286 114.554 0.274 0.000 2.985 216 T HA 0.322 4.672 4.350 -0.001 0.000 0.254 216 T C 0.103 174.904 174.700 0.169 0.000 1.021 216 T CA 0.489 62.755 62.100 0.278 0.000 0.957 216 T CB -0.171 68.880 68.868 0.305 0.000 1.047 216 T HN 0.694 nan 8.240 nan 0.000 0.511 217 H N -0.227 118.983 119.070 0.233 0.000 2.856 217 H HA 0.721 5.276 4.556 -0.000 0.000 0.355 217 H C -1.488 173.927 175.328 0.146 0.000 1.079 217 H CA -0.608 55.555 56.048 0.191 0.000 1.240 217 H CB 2.193 31.983 29.762 0.047 0.000 1.701 217 H HN 0.035 nan 8.280 nan 0.000 0.527 218 V N 3.023 123.043 119.914 0.176 0.000 2.540 218 V HA 0.215 4.335 4.120 -0.001 0.000 0.302 218 V C -0.554 175.493 176.094 -0.078 0.000 1.035 218 V CA -0.894 61.397 62.300 -0.015 0.000 0.873 218 V CB 1.902 33.483 31.823 -0.402 0.000 0.992 218 V HN 0.765 nan 8.190 nan 0.000 0.428 219 D N 2.971 123.323 120.400 -0.080 0.000 2.308 219 D HA 0.558 5.198 4.640 -0.001 0.000 0.251 219 D C 0.319 176.492 176.300 -0.211 0.000 1.127 219 D CA 0.263 54.211 54.000 -0.088 0.000 0.876 219 D CB 1.561 42.352 40.800 -0.015 0.000 1.176 219 D HN 0.777 nan 8.370 nan 0.000 0.446 220 T N -1.896 112.564 114.554 -0.157 0.000 2.865 220 T HA 0.814 5.163 4.350 -0.001 0.000 0.294 220 T C -0.251 174.375 174.700 -0.123 0.000 1.119 220 T CA -0.904 61.088 62.100 -0.180 0.000 1.007 220 T CB 1.766 70.538 68.868 -0.159 0.000 1.225 220 T HN 0.317 nan 8.240 nan 0.000 0.515 221 T N -1.180 113.296 114.554 -0.130 0.000 2.906 221 T HA 0.686 5.036 4.350 -0.001 0.000 0.295 221 T C -0.197 174.436 174.700 -0.112 0.000 1.075 221 T CA -1.024 61.014 62.100 -0.103 0.000 1.005 221 T CB 0.799 69.611 68.868 -0.094 0.000 1.136 221 T HN 0.737 nan 8.240 nan 0.000 0.498 222 I N 2.604 123.106 120.570 -0.114 0.000 2.618 222 I HA 0.116 4.285 4.170 -0.001 0.000 0.284 222 I C 0.980 177.023 176.117 -0.123 0.000 1.146 222 I CA -0.080 61.145 61.300 -0.125 0.000 1.425 222 I CB 0.102 38.023 38.000 -0.132 0.000 1.383 222 I HN 0.778 nan 8.210 nan 0.000 0.562 223 L N 5.840 126.998 121.223 -0.108 0.000 4.555 223 L HA -0.316 4.024 4.340 -0.001 0.000 0.431 223 L C 1.324 178.122 176.870 -0.120 0.000 1.136 223 L CA 0.676 55.454 54.840 -0.105 0.000 0.972 223 L CB -2.089 39.888 42.059 -0.136 0.000 1.999 223 L HN 1.141 nan 8.230 nan 0.000 0.900 224 G N 0.276 109.005 108.800 -0.117 0.000 2.166 224 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.260 224 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.260 224 G C 0.406 175.209 174.900 -0.161 0.000 0.986 224 G CA 0.503 45.529 45.100 -0.124 0.000 0.683 224 G HN 0.861 nan 8.290 nan 0.000 0.527 225 I N -1.467 118.956 120.570 -0.245 0.000 2.872 225 I HA 0.554 4.723 4.170 -0.001 0.000 0.291 225 I C 0.895 176.948 176.117 -0.107 0.000 1.216 225 I CA 0.472 61.548 61.300 -0.374 0.000 1.424 225 I CB 0.864 38.438 38.000 -0.710 0.000 1.351 225 I HN 0.881 nan 8.210 nan 0.000 0.592 226 G N 3.591 112.447 108.800 0.094 0.000 2.317 226 G HA2 0.133 4.092 3.960 -0.001 0.000 0.293 226 G HA3 0.133 4.092 3.960 -0.001 0.000 0.293 226 G C -1.288 173.783 174.900 0.285 0.000 1.287 226 G CA -0.854 44.353 45.100 0.179 0.000 0.850 226 G HN 0.704 nan 8.290 nan 0.000 0.515 227 E N 1.081 121.439 120.200 0.262 0.000 2.534 227 E HA 0.116 4.466 4.350 -0.001 0.000 0.264 227 E C 1.159 177.886 176.600 0.211 0.000 0.981 227 E CA 0.660 57.182 56.400 0.204 0.000 0.948 227 E CB 0.435 30.227 29.700 0.153 0.000 0.934 227 E HN 0.672 nan 8.360 nan 0.000 0.459 228 R N 1.303 121.878 120.500 0.125 0.000 3.772 228 R HA -0.312 4.027 4.340 -0.001 0.000 0.480 228 R C 1.073 177.472 176.300 0.165 0.000 0.241 228 R CA 1.797 57.963 56.100 0.111 0.000 1.508 228 R CB -1.347 29.000 30.300 0.077 0.000 0.956 228 R HN 0.720 nan 8.270 nan 0.000 0.583 229 N N 2.400 121.189 118.700 0.147 0.000 2.383 229 N HA 0.108 4.848 4.740 -0.001 0.000 0.192 229 N C 0.786 176.364 175.510 0.113 0.000 1.141 229 N CA 1.258 54.388 53.050 0.134 0.000 0.851 229 N CB 0.596 39.138 38.487 0.091 0.000 0.976 229 N HN 0.883 nan 8.380 nan 0.000 0.465 230 G N 0.526 109.416 108.800 0.149 0.000 2.584 230 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.229 230 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.229 230 G C -0.346 174.469 174.900 -0.142 0.000 1.320 230 G CA -0.008 45.115 45.100 0.039 0.000 0.891 230 G HN 0.744 nan 8.290 nan 0.000 0.573 231 I N -3.663 116.742 120.570 -0.276 0.000 3.522 231 I HA 0.812 4.982 4.170 -0.001 0.000 0.292 231 I C 0.656 176.620 176.117 -0.254 0.000 1.147 231 I CA -0.588 60.452 61.300 -0.433 0.000 1.032 231 I CB 1.307 38.870 38.000 -0.728 0.000 1.337 231 I HN 0.670 nan 8.210 nan 0.000 0.496 232 T N 3.876 118.275 114.554 -0.258 0.000 2.800 232 T HA 0.125 4.474 4.350 -0.001 0.000 0.283 232 T C -2.319 172.295 174.700 -0.144 0.000 0.999 232 T CA -0.087 61.916 62.100 -0.161 0.000 1.176 232 T CB -0.643 68.110 68.868 -0.191 0.000 0.973 232 T HN 0.446 nan 8.240 nan 0.000 0.519 233 P HA 0.203 nan 4.420 nan 0.000 0.284 233 P C 0.925 178.204 177.300 -0.036 0.000 1.253 233 P CA -0.743 62.319 63.100 -0.064 0.000 0.800 233 P CB 1.050 32.747 31.700 -0.005 0.000 0.961 234 L N 4.235 125.428 121.223 -0.049 0.000 1.990 234 L HA -0.126 4.213 4.340 -0.001 0.000 0.213 234 L C 2.437 179.320 176.870 0.021 0.000 1.072 234 L CA 2.982 57.815 54.840 -0.012 0.000 0.755 234 L CB -1.693 40.297 42.059 -0.114 0.000 0.889 234 L HN 0.549 nan 8.230 nan 0.000 0.432 235 G N -1.430 107.349 108.800 -0.035 0.000 2.418 235 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 235 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 235 G C 1.491 176.311 174.900 -0.134 0.000 1.158 235 G CA 0.586 45.648 45.100 -0.063 0.000 0.771 235 G HN 0.634 nan 8.290 nan 0.000 0.545 236 G N 0.241 108.938 108.800 -0.173 0.000 2.408 236 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.217 236 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.217 236 G C 1.605 176.289 174.900 -0.359 0.000 1.150 236 G CA 0.877 45.607 45.100 -0.617 0.000 0.776 236 G HN 0.351 nan 8.290 nan 0.000 0.542 237 F N 1.279 121.059 119.950 -0.283 0.000 2.146 237 F HA 0.081 4.608 4.527 -0.000 0.000 0.298 237 F C 2.374 178.113 175.800 -0.100 0.000 1.096 237 F CA 1.043 58.933 58.000 -0.184 0.000 1.275 237 F CB -0.235 38.687 39.000 -0.131 0.000 1.008 237 F HN 0.036 nan 8.300 nan 0.000 0.480 238 L N -0.184 120.979 121.223 -0.099 0.000 2.141 238 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 238 L C 2.758 179.588 176.870 -0.067 0.000 1.094 238 L CA 0.969 55.789 54.840 -0.032 0.000 0.763 238 L CB -1.173 41.031 42.059 0.241 0.000 0.908 238 L HN 0.254 nan 8.230 nan 0.000 0.437 239 A N 0.450 123.102 122.820 -0.281 0.000 1.877 239 A HA -0.255 4.065 4.320 -0.001 0.000 0.216 239 A C 2.349 179.843 177.584 -0.149 0.000 1.186 239 A CA 1.857 53.635 52.037 -0.432 0.000 0.620 239 A CB -0.464 18.213 19.000 -0.538 0.000 0.822 239 A HN 0.310 nan 8.150 nan 0.000 0.443 240 R N -0.695 119.675 120.500 -0.216 0.000 2.083 240 R HA -0.098 4.242 4.340 -0.001 0.000 0.237 240 R C 1.905 178.075 176.300 -0.217 0.000 1.137 240 R CA 2.271 58.240 56.100 -0.218 0.000 0.951 240 R CB -0.478 29.652 30.300 -0.283 0.000 0.851 240 R HN 0.409 nan 8.270 nan 0.000 0.434 241 M N -0.842 118.575 119.600 -0.305 0.000 2.288 241 M HA -0.035 4.445 4.480 -0.001 0.000 0.266 241 M C 1.954 178.312 176.300 0.096 0.000 1.072 241 M CA 1.110 56.312 55.300 -0.165 0.000 1.132 241 M CB -1.125 31.274 32.600 -0.335 0.000 1.386 241 M HN 0.186 nan 8.290 nan 0.000 0.432 242 Y N 2.178 122.510 120.300 0.053 0.000 2.207 242 Y HA -0.261 4.289 4.550 -0.001 0.000 0.287 242 Y C 2.520 178.504 175.900 0.140 0.000 1.156 242 Y CA 2.419 60.605 58.100 0.143 0.000 1.182 242 Y CB -0.363 38.230 38.460 0.221 0.000 0.979 242 Y HN 0.442 nan 8.280 nan 0.000 0.521 243 T N -2.058 112.615 114.554 0.198 0.000 2.962 243 T HA -0.121 4.228 4.350 -0.001 0.000 0.270 243 T C 1.666 176.363 174.700 -0.004 0.000 1.088 243 T CA 1.545 63.727 62.100 0.136 0.000 1.127 243 T CB -0.509 68.463 68.868 0.173 0.000 0.883 243 T HN 0.419 nan 8.240 nan 0.000 0.493 244 L N -0.547 120.666 121.223 -0.017 0.000 2.357 244 L HA 0.306 4.645 4.340 -0.001 0.000 0.211 244 L C 1.346 178.227 176.870 0.019 0.000 1.075 244 L CA 0.445 55.285 54.840 0.001 0.000 0.830 244 L CB 0.007 42.082 42.059 0.028 0.000 0.996 244 L HN 0.221 nan 8.230 nan 0.000 0.467 245 Q N -0.050 119.766 119.800 0.026 0.000 3.048 245 Q HA 0.171 4.511 4.340 -0.001 0.000 0.337 245 Q C -1.932 174.047 176.000 -0.035 0.000 0.845 245 Q CA -1.265 54.576 55.803 0.064 0.000 0.942 245 Q CB 1.325 30.217 28.738 0.257 0.000 1.454 245 Q HN 0.054 nan 8.270 nan 0.000 0.392 246 P HA -0.222 nan 4.420 nan 0.000 0.216 246 P C 1.111 178.291 177.300 -0.202 0.000 1.153 246 P CA 1.325 64.055 63.100 -0.617 0.000 0.848 246 P CB 0.578 31.831 31.700 -0.745 0.000 0.787 247 E N -0.531 119.617 120.200 -0.087 0.000 2.051 247 E HA -0.228 4.122 4.350 -0.001 0.000 0.192 247 E C 2.177 178.795 176.600 0.029 0.000 0.991 247 E CA 1.151 57.541 56.400 -0.017 0.000 0.799 247 E CB -1.248 28.445 29.700 -0.011 0.000 0.748 247 E HN 0.101 nan 8.360 nan 0.000 0.449 248 Y N 0.153 120.391 120.300 -0.103 0.000 2.145 248 Y HA -0.169 4.380 4.550 -0.001 0.000 0.286 248 Y C 2.148 177.948 175.900 -0.167 0.000 1.145 248 Y CA 1.649 59.660 58.100 -0.150 0.000 1.148 248 Y CB -0.557 37.816 38.460 -0.144 0.000 0.981 248 Y HN -0.018 nan 8.280 nan 0.000 0.507 249 V N 1.387 121.305 119.914 0.006 0.000 2.358 249 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 249 V C 2.376 178.456 176.094 -0.023 0.000 1.047 249 V CA 2.293 64.605 62.300 0.020 0.000 1.035 249 V CB -0.736 31.292 31.823 0.341 0.000 0.658 249 V HN 0.449 nan 8.190 nan 0.000 0.452 250 R N 1.247 121.772 120.500 0.042 0.000 2.115 250 R HA -0.097 4.242 4.340 -0.001 0.000 0.230 250 R C 2.086 178.310 176.300 -0.126 0.000 1.111 250 R CA 1.459 57.557 56.100 -0.004 0.000 0.976 250 R CB -0.830 29.513 30.300 0.072 0.000 0.870 250 R HN 0.365 nan 8.270 nan 0.000 0.445 251 R N 0.617 121.017 120.500 -0.167 0.000 2.090 251 R HA 0.063 4.403 4.340 -0.001 0.000 0.228 251 R C 2.080 178.167 176.300 -0.354 0.000 1.110 251 R CA 1.543 57.514 56.100 -0.215 0.000 0.973 251 R CB -0.175 30.019 30.300 -0.177 0.000 0.869 251 R HN 0.263 nan 8.270 nan 0.000 0.440 252 K N -0.801 119.254 120.400 -0.575 0.000 2.103 252 K HA -0.052 4.267 4.320 -0.001 0.000 0.204 252 K C -0.167 175.879 176.600 -0.923 0.000 1.052 252 K CA 1.062 56.788 56.287 -0.935 0.000 0.945 252 K CB 0.196 31.739 32.500 -1.594 0.000 0.722 252 K HN -0.003 nan 8.250 nan 0.000 0.443 253 Y N -0.231 119.846 120.300 -0.371 0.000 2.545 253 Y HA 0.294 4.843 4.550 -0.001 0.000 0.348 253 Y C -0.406 175.149 175.900 -0.575 0.000 1.002 253 Y CA -1.641 56.076 58.100 -0.639 0.000 1.039 253 Y CB 1.212 39.144 38.460 -0.880 0.000 1.271 253 Y HN -0.344 nan 8.280 nan 0.000 0.467 254 K N 2.592 122.686 120.400 -0.510 0.000 2.142 254 K HA 0.268 4.588 4.320 -0.001 0.000 0.250 254 K C 0.415 176.957 176.600 -0.096 0.000 1.148 254 K CA 0.115 56.269 56.287 -0.223 0.000 1.040 254 K CB -0.296 32.159 32.500 -0.075 0.000 1.569 254 K HN 0.790 nan 8.250 nan 0.000 0.361 255 L N 2.316 123.484 121.223 -0.091 0.000 2.191 255 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 255 L C 2.364 179.313 176.870 0.131 0.000 1.103 255 L CA 0.989 55.851 54.840 0.037 0.000 0.769 255 L CB -0.332 41.511 42.059 -0.360 0.000 0.908 255 L HN 0.642 nan 8.230 nan 0.000 0.438 256 E N 0.463 120.686 120.200 0.037 0.000 2.409 256 E HA -0.221 4.129 4.350 -0.001 0.000 0.198 256 E C 1.793 178.476 176.600 0.138 0.000 1.024 256 E CA 1.015 57.459 56.400 0.072 0.000 0.861 256 E CB -0.231 29.478 29.700 0.016 0.000 0.788 256 E HN 0.568 nan 8.360 nan 0.000 0.521 257 M N 0.210 119.938 119.600 0.213 0.000 2.595 257 M HA 0.026 4.506 4.480 -0.001 0.000 0.248 257 M C 1.895 178.292 176.300 0.163 0.000 1.119 257 M CA 0.098 55.524 55.300 0.210 0.000 1.079 257 M CB -0.073 32.715 32.600 0.314 0.000 1.472 257 M HN 0.079 nan 8.290 nan 0.000 0.501 258 L N 1.760 123.114 121.223 0.218 0.000 2.042 258 L HA -0.076 4.264 4.340 -0.001 0.000 0.210 258 L C -0.822 176.073 176.870 0.041 0.000 1.076 258 L CA 2.328 57.229 54.840 0.101 0.000 0.749 258 L CB -1.422 40.765 42.059 0.213 0.000 0.893 258 L HN 0.059 nan 8.230 nan 0.000 0.432 259 P HA -0.210 nan 4.420 nan 0.000 0.216 259 P C 1.300 178.614 177.300 0.023 0.000 1.150 259 P CA 1.861 64.990 63.100 0.048 0.000 0.837 259 P CB -0.198 31.541 31.700 0.066 0.000 0.786 260 E N -0.170 120.046 120.200 0.027 0.000 2.150 260 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 260 E C 1.938 178.528 176.600 -0.018 0.000 0.985 260 E CA 0.863 57.270 56.400 0.012 0.000 0.814 260 E CB -1.184 28.530 29.700 0.024 0.000 0.752 260 E HN 0.213 nan 8.360 nan 0.000 0.466 261 L N 1.236 122.429 121.223 -0.051 0.000 2.017 261 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 261 L C 2.180 178.999 176.870 -0.085 0.000 1.073 261 L CA 1.516 56.293 54.840 -0.105 0.000 0.745 261 L CB -0.425 41.498 42.059 -0.226 0.000 0.894 261 L HN 0.083 nan 8.230 nan 0.000 0.432 262 D N -0.150 120.208 120.400 -0.069 0.000 2.117 262 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 262 D C 2.368 178.650 176.300 -0.030 0.000 0.987 262 D CA 1.040 55.008 54.000 -0.055 0.000 0.829 262 D CB -0.076 40.699 40.800 -0.041 0.000 0.961 262 D HN 0.186 nan 8.370 nan 0.000 0.460 263 R N 0.058 120.549 120.500 -0.014 0.000 2.073 263 R HA -0.089 4.251 4.340 -0.001 0.000 0.234 263 R C 2.395 178.698 176.300 0.004 0.000 1.134 263 R CA 1.123 57.223 56.100 0.001 0.000 0.952 263 R CB -0.376 29.929 30.300 0.009 0.000 0.850 263 R HN 0.250 nan 8.270 nan 0.000 0.433 264 M N 0.698 120.296 119.600 -0.005 0.000 2.080 264 M HA -0.187 4.293 4.480 -0.001 0.000 0.260 264 M C 1.938 178.248 176.300 0.017 0.000 1.068 264 M CA 1.837 57.137 55.300 0.000 0.000 1.109 264 M CB -0.019 32.568 32.600 -0.022 0.000 1.342 264 M HN 0.005 nan 8.290 nan 0.000 0.405 265 V N 0.936 120.852 119.914 0.002 0.000 2.379 265 V HA -0.178 3.942 4.120 -0.001 0.000 0.245 265 V C 2.784 178.912 176.094 0.056 0.000 1.044 265 V CA 1.682 64.007 62.300 0.042 0.000 1.036 265 V CB -1.405 30.416 31.823 -0.005 0.000 0.664 265 V HN 0.674 nan 8.190 nan 0.000 0.453 266 A N 0.373 123.203 122.820 0.016 0.000 1.908 266 A HA -0.294 4.026 4.320 -0.001 0.000 0.218 266 A C 2.407 180.022 177.584 0.052 0.000 1.181 266 A CA 2.294 54.343 52.037 0.021 0.000 0.627 266 A CB -0.598 18.406 19.000 0.008 0.000 0.818 266 A HN 0.512 nan 8.150 nan 0.000 0.445 267 R N -0.815 119.715 120.500 0.050 0.000 2.073 267 R HA -0.114 4.225 4.340 -0.001 0.000 0.234 267 R C 2.175 178.524 176.300 0.081 0.000 1.134 267 R CA 1.980 58.114 56.100 0.056 0.000 0.952 267 R CB -0.346 29.981 30.300 0.045 0.000 0.850 267 R HN 0.549 nan 8.270 nan 0.000 0.433 268 M N 0.491 120.161 119.600 0.116 0.000 2.159 268 M HA -0.115 4.365 4.480 -0.001 0.000 0.263 268 M C 2.100 178.491 176.300 0.152 0.000 1.063 268 M CA 1.632 57.036 55.300 0.174 0.000 1.110 268 M CB 0.074 32.861 32.600 0.311 0.000 1.374 268 M HN 0.219 nan 8.290 nan 0.000 0.411 269 V N -3.120 116.884 119.914 0.151 0.000 3.647 269 V HA 0.447 4.566 4.120 -0.001 0.000 0.279 269 V C 0.988 177.167 176.094 0.142 0.000 1.314 269 V CA 0.406 62.790 62.300 0.140 0.000 1.125 269 V CB -0.817 31.145 31.823 0.233 0.000 0.907 269 V HN 0.655 nan 8.190 nan 0.000 0.434 270 G N 0.677 109.539 108.800 0.103 0.000 2.212 270 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.255 270 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.255 270 G C -0.059 174.896 174.900 0.093 0.000 1.062 270 G CA 0.566 45.714 45.100 0.079 0.000 0.815 270 G HN 1.836 nan 8.290 nan 0.000 0.497 271 V N -4.151 115.821 119.914 0.098 0.000 3.046 271 V HA 0.895 5.014 4.120 -0.001 0.000 0.316 271 V C 0.163 176.289 176.094 0.054 0.000 1.104 271 V CA -1.528 60.825 62.300 0.088 0.000 1.006 271 V CB 2.026 33.917 31.823 0.115 0.000 1.058 271 V HN 0.276 nan 8.190 nan 0.000 0.440 272 E N 1.423 121.652 120.200 0.049 0.000 2.313 272 E HA 0.469 4.819 4.350 -0.001 0.000 0.272 272 E C -0.565 176.048 176.600 0.022 0.000 1.038 272 E CA -0.658 55.764 56.400 0.037 0.000 0.863 272 E CB 1.948 31.675 29.700 0.045 0.000 1.060 272 E HN 0.616 nan 8.360 nan 0.000 0.402 273 I N 4.321 124.897 120.570 0.010 0.000 2.668 273 I HA -0.007 4.163 4.170 -0.001 0.000 0.285 273 I C -1.931 174.176 176.117 -0.016 0.000 1.168 273 I CA -1.481 59.810 61.300 -0.015 0.000 1.424 273 I CB -0.076 37.916 38.000 -0.015 0.000 1.377 273 I HN 0.186 nan 8.210 nan 0.000 0.560 274 P HA -0.112 nan 4.420 nan 0.000 0.266 274 P C 0.591 177.820 177.300 -0.120 0.000 1.193 274 P CA 0.023 63.068 63.100 -0.091 0.000 0.770 274 P CB 0.305 31.877 31.700 -0.215 0.000 0.836 275 F N 2.006 121.915 119.950 -0.068 0.000 2.250 275 F HA -0.175 4.352 4.527 -0.001 0.000 0.301 275 F C 1.062 176.802 175.800 -0.101 0.000 1.077 275 F CA 1.301 59.260 58.000 -0.068 0.000 1.348 275 F CB -1.117 37.849 39.000 -0.057 0.000 1.040 275 F HN 0.186 nan 8.300 nan 0.000 0.509 276 N N -0.137 117.936 118.700 -1.046 0.000 2.238 276 N HA 0.066 4.806 4.740 -0.001 0.000 0.222 276 N C -0.670 174.453 175.510 -0.645 0.000 1.133 276 N CA -0.419 52.128 53.050 -0.838 0.000 0.854 276 N CB -1.016 36.782 38.487 -1.148 0.000 1.041 276 N HN 0.284 nan 8.380 nan 0.000 0.510 277 N N 0.856 119.260 118.700 -0.493 0.000 2.458 277 N HA -0.028 4.712 4.740 -0.001 0.000 0.258 277 N C -0.788 174.472 175.510 -0.417 0.000 1.219 277 N CA -0.246 52.527 53.050 -0.463 0.000 0.902 277 N CB 0.201 38.547 38.487 -0.235 0.000 1.076 277 N HN 0.084 nan 8.380 nan 0.000 0.455 278 Y N 4.716 124.920 120.300 -0.159 0.000 2.881 278 Y HA -0.082 4.467 4.550 -0.001 0.000 0.335 278 Y C 1.853 177.652 175.900 -0.169 0.000 1.263 278 Y CA 0.601 58.603 58.100 -0.163 0.000 1.572 278 Y CB -0.339 38.024 38.460 -0.162 0.000 1.237 278 Y HN 0.520 nan 8.280 nan 0.000 0.568 279 I N -0.697 119.849 120.570 -0.040 0.000 4.497 279 I HA -0.540 3.630 4.170 -0.001 0.000 0.059 279 I C 1.742 177.934 176.117 0.125 0.000 0.607 279 I CA 2.096 63.410 61.300 0.024 0.000 0.958 279 I CB -1.282 36.561 38.000 -0.262 0.000 0.864 279 I HN 0.749 nan 8.210 nan 0.000 0.166 280 T N -0.452 114.122 114.554 0.034 0.000 3.060 280 T HA 0.394 4.743 4.350 -0.001 0.000 0.249 280 T C 0.904 175.616 174.700 0.019 0.000 1.079 280 T CA 0.442 62.572 62.100 0.049 0.000 1.013 280 T CB -0.193 68.688 68.868 0.022 0.000 0.975 280 T HN 0.638 nan 8.240 nan 0.000 0.518 281 G N 0.810 109.589 108.800 -0.036 0.000 2.544 281 G HA2 0.230 4.189 3.960 -0.001 0.000 0.242 281 G HA3 0.230 4.189 3.960 -0.001 0.000 0.242 281 G C 0.582 175.485 174.900 0.005 0.000 1.247 281 G CA -0.377 44.687 45.100 -0.059 0.000 0.840 281 G HN 0.378 nan 8.290 nan 0.000 0.578 282 E N 0.318 120.540 120.200 0.035 0.000 2.169 282 E HA -0.203 4.147 4.350 -0.001 0.000 0.202 282 E C 1.725 178.362 176.600 0.061 0.000 1.016 282 E CA 1.868 58.306 56.400 0.064 0.000 0.817 282 E CB 0.103 29.859 29.700 0.092 0.000 0.736 282 E HN 0.458 nan 8.360 nan 0.000 0.462 283 T N -0.959 113.621 114.554 0.043 0.000 3.054 283 T HA 0.307 4.656 4.350 -0.001 0.000 0.255 283 T C 1.138 175.795 174.700 -0.070 0.000 1.035 283 T CA 0.375 62.488 62.100 0.021 0.000 0.941 283 T CB 0.376 69.309 68.868 0.109 0.000 1.026 283 T HN 0.283 nan 8.240 nan 0.000 0.533 284 A N 0.561 123.323 122.820 -0.096 0.000 2.024 284 A HA 0.069 4.389 4.320 -0.001 0.000 0.220 284 A C 0.953 178.225 177.584 -0.519 0.000 1.164 284 A CA 1.209 53.075 52.037 -0.286 0.000 0.643 284 A CB -0.444 18.403 19.000 -0.255 0.000 0.806 284 A HN 0.528 nan 8.150 nan 0.000 0.451 285 F N -0.048 119.845 119.950 -0.095 0.000 2.881 285 F HA 0.284 4.810 4.527 -0.001 0.000 0.343 285 F C 0.273 175.896 175.800 -0.295 0.000 1.233 285 F CA -0.318 57.585 58.000 -0.161 0.000 1.262 285 F CB 0.584 39.578 39.000 -0.010 0.000 0.980 285 F HN -0.130 nan 8.300 nan 0.000 0.506 286 S N 0.471 116.048 115.700 -0.205 0.000 2.457 286 S HA 0.387 4.857 4.470 -0.001 0.000 0.289 286 S C -0.455 173.936 174.600 -0.348 0.000 1.163 286 S CA -0.411 57.678 58.200 -0.185 0.000 1.078 286 S CB 0.481 63.641 63.200 -0.067 0.000 0.987 286 S HN 0.221 nan 8.310 nan 0.000 0.482 287 H N 1.891 120.975 119.070 0.023 0.000 2.524 287 H HA 0.420 4.975 4.556 -0.001 0.000 0.353 287 H C 0.472 175.773 175.328 -0.045 0.000 1.136 287 H CA -0.642 55.401 56.048 -0.008 0.000 1.193 287 H CB 2.044 31.811 29.762 0.008 0.000 1.558 287 H HN 0.641 nan 8.280 nan 0.000 0.515 288 K N 1.399 121.808 120.400 0.015 0.000 2.703 288 K HA 0.300 4.620 4.320 -0.001 0.000 0.196 288 K C 0.335 176.887 176.600 -0.081 0.000 1.457 288 K CA 0.172 56.437 56.287 -0.037 0.000 1.115 288 K CB 0.720 33.184 32.500 -0.060 0.000 1.661 288 K HN 0.550 nan 8.250 nan 0.000 0.552 289 A N 1.210 123.911 122.820 -0.199 0.000 2.565 289 A HA 0.225 4.544 4.320 -0.001 0.000 0.237 289 A C 1.207 178.736 177.584 -0.093 0.000 1.053 289 A CA 0.737 52.643 52.037 -0.218 0.000 0.755 289 A CB 0.053 18.766 19.000 -0.479 0.000 0.980 289 A HN 0.577 nan 8.150 nan 0.000 0.506 290 G N 1.687 110.463 108.800 -0.040 0.000 2.476 290 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 290 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 290 G C 1.303 176.227 174.900 0.039 0.000 1.164 290 G CA 1.442 46.550 45.100 0.013 0.000 0.768 290 G HN 0.655 nan 8.290 nan 0.000 0.560 291 M N 0.082 119.707 119.600 0.042 0.000 2.229 291 M HA 0.029 4.508 4.480 -0.001 0.000 0.264 291 M C 2.111 178.453 176.300 0.071 0.000 1.063 291 M CA 0.909 56.258 55.300 0.081 0.000 1.114 291 M CB -1.330 31.331 32.600 0.103 0.000 1.387 291 M HN 0.416 nan 8.290 nan 0.000 0.420 292 H N -0.000 118.902 119.070 -0.280 0.000 2.321 292 H HA -0.058 4.497 4.556 -0.001 0.000 0.300 292 H C 2.249 177.450 175.328 -0.211 0.000 1.087 292 H CA 1.156 56.894 56.048 -0.517 0.000 1.319 292 H CB 0.022 29.416 29.762 -0.614 0.000 1.379 292 H HN 0.295 nan 8.280 nan 0.000 0.501 293 L N 0.806 122.016 121.223 -0.023 0.000 2.046 293 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 293 L C 2.693 179.533 176.870 -0.051 0.000 1.077 293 L CA 1.181 55.949 54.840 -0.119 0.000 0.747 293 L CB -0.390 41.653 42.059 -0.027 0.000 0.896 293 L HN 0.198 nan 8.230 nan 0.000 0.432 294 K N 0.452 120.918 120.400 0.110 0.000 2.059 294 K HA -0.262 4.058 4.320 -0.001 0.000 0.212 294 K C 2.082 178.777 176.600 0.159 0.000 1.050 294 K CA 1.870 58.270 56.287 0.187 0.000 0.927 294 K CB -0.139 32.440 32.500 0.132 0.000 0.714 294 K HN 0.309 nan 8.250 nan 0.000 0.447 295 A N 0.895 123.787 122.820 0.121 0.000 1.930 295 A HA -0.045 4.275 4.320 -0.001 0.000 0.215 295 A C 1.987 179.599 177.584 0.046 0.000 1.176 295 A CA 0.902 53.008 52.037 0.114 0.000 0.632 295 A CB -0.323 18.801 19.000 0.207 0.000 0.819 295 A HN 0.298 nan 8.150 nan 0.000 0.445 296 I N -1.055 119.493 120.570 -0.036 0.000 2.361 296 I HA -0.225 3.945 4.170 -0.001 0.000 0.251 296 I C 2.203 178.239 176.117 -0.135 0.000 1.133 296 I CA 1.356 62.560 61.300 -0.160 0.000 1.413 296 I CB -1.350 36.433 38.000 -0.361 0.000 1.073 296 I HN 0.362 nan 8.210 nan 0.000 0.424 297 Y N 1.109 121.412 120.300 0.005 0.000 2.181 297 Y HA -0.153 4.396 4.550 -0.001 0.000 0.288 297 Y C 2.578 178.482 175.900 0.006 0.000 1.146 297 Y CA 1.238 59.343 58.100 0.007 0.000 1.164 297 Y CB -0.682 37.785 38.460 0.012 0.000 0.982 297 Y HN 0.089 nan 8.280 nan 0.000 0.515 298 I N -0.915 119.748 120.570 0.155 0.000 2.286 298 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 298 I C 0.227 176.372 176.117 0.046 0.000 1.104 298 I CA 1.306 62.657 61.300 0.084 0.000 1.397 298 I CB -0.149 37.888 38.000 0.060 0.000 1.072 298 I HN 0.127 nan 8.210 nan 0.000 0.417 299 N N -0.389 118.324 118.700 0.022 0.000 2.697 299 N HA 0.180 4.920 4.740 -0.001 0.000 0.271 299 N C -2.409 173.082 175.510 -0.033 0.000 1.149 299 N CA -1.388 51.660 53.050 -0.005 0.000 0.939 299 N CB 1.602 40.079 38.487 -0.017 0.000 1.534 299 N HN -0.292 nan 8.380 nan 0.000 0.556 300 P HA -0.018 nan 4.420 nan 0.000 0.223 300 P C 0.734 178.017 177.300 -0.029 0.000 1.151 300 P CA 0.757 63.823 63.100 -0.056 0.000 0.787 300 P CB 0.456 32.141 31.700 -0.025 0.000 0.788 301 E N -0.145 120.043 120.200 -0.019 0.000 2.333 301 E HA -0.145 4.205 4.350 -0.001 0.000 0.198 301 E C 1.890 178.432 176.600 -0.096 0.000 1.007 301 E CA 0.728 57.116 56.400 -0.020 0.000 0.845 301 E CB -0.430 29.265 29.700 -0.009 0.000 0.766 301 E HN 0.114 nan 8.360 nan 0.000 0.507 302 A N -0.187 122.541 122.820 -0.154 0.000 1.933 302 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 302 A C 0.886 178.073 177.584 -0.662 0.000 1.175 302 A CA 1.166 52.983 52.037 -0.367 0.000 0.628 302 A CB -0.149 18.657 19.000 -0.323 0.000 0.814 302 A HN 0.386 nan 8.150 nan 0.000 0.444 303 Y N -0.439 119.782 120.300 -0.132 0.000 2.715 303 Y HA 0.372 4.922 4.550 -0.001 0.000 0.255 303 Y C -0.277 175.649 175.900 0.042 0.000 1.139 303 Y CA -0.550 57.489 58.100 -0.102 0.000 1.151 303 Y CB 0.562 38.909 38.460 -0.188 0.000 1.201 303 Y HN 0.265 nan 8.280 nan 0.000 0.556 304 E N 1.377 121.630 120.200 0.089 0.000 2.234 304 E HA 0.249 4.599 4.350 -0.001 0.000 0.266 304 E C -1.903 174.675 176.600 -0.036 0.000 0.877 304 E CA -1.934 54.522 56.400 0.093 0.000 0.758 304 E CB 2.028 31.855 29.700 0.212 0.000 1.170 304 E HN -0.037 nan 8.360 nan 0.000 0.415 305 P HA -0.069 nan 4.420 nan 0.000 0.224 305 P C -0.583 176.706 177.300 -0.019 0.000 1.157 305 P CA 1.046 64.011 63.100 -0.224 0.000 0.799 305 P CB 0.244 31.653 31.700 -0.485 0.000 0.809 306 Y N -3.694 116.794 120.300 0.314 0.000 2.624 306 Y HA 0.673 5.222 4.550 -0.001 0.000 0.334 306 Y C -3.183 172.942 175.900 0.376 0.000 1.155 306 Y CA -3.486 54.848 58.100 0.390 0.000 1.046 306 Y CB -0.293 38.438 38.460 0.451 0.000 1.316 306 Y HN -0.354 nan 8.280 nan 0.000 0.457 307 P HA 0.225 nan 4.420 nan 0.000 0.281 307 P C -2.089 175.291 177.300 0.133 0.000 1.252 307 P CA -1.648 61.577 63.100 0.209 0.000 0.778 307 P CB 1.088 32.862 31.700 0.124 0.000 0.895 308 P HA -0.174 nan 4.420 nan 0.000 0.218 308 P C 0.876 178.071 177.300 -0.175 0.000 1.148 308 P CA 1.526 64.243 63.100 -0.638 0.000 0.822 308 P CB 0.191 31.201 31.700 -1.150 0.000 0.784 309 E N -0.282 119.849 120.200 -0.116 0.000 2.204 309 E HA -0.089 4.260 4.350 -0.001 0.000 0.195 309 E C 2.082 178.639 176.600 -0.071 0.000 0.990 309 E CA 0.560 56.920 56.400 -0.067 0.000 0.821 309 E CB -1.200 28.470 29.700 -0.050 0.000 0.750 309 E HN 0.032 nan 8.360 nan 0.000 0.477 310 V N 0.041 119.886 119.914 -0.115 0.000 2.392 310 V HA -0.224 3.895 4.120 -0.001 0.000 0.249 310 V C 1.127 176.955 176.094 -0.444 0.000 1.059 310 V CA 1.548 63.650 62.300 -0.330 0.000 1.051 310 V CB -0.355 31.130 31.823 -0.564 0.000 0.658 310 V HN 0.268 nan 8.190 nan 0.000 0.455 311 F N -0.098 119.806 119.950 -0.078 0.000 2.641 311 F HA 0.491 5.018 4.527 -0.001 0.000 0.302 311 F C 1.614 177.414 175.800 0.000 0.000 1.098 311 F CA 0.492 58.476 58.000 -0.026 0.000 1.318 311 F CB 0.009 39.007 39.000 -0.003 0.000 1.035 311 F HN 0.201 nan 8.300 nan 0.000 0.551 312 G N 1.320 110.173 108.800 0.089 0.000 2.198 312 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.257 312 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.257 312 G C -0.056 174.877 174.900 0.056 0.000 1.042 312 G CA 0.301 45.437 45.100 0.059 0.000 0.791 312 G HN 0.554 nan 8.290 nan 0.000 0.502 313 V N -4.961 114.971 119.914 0.030 0.000 3.164 313 V HA 0.987 5.107 4.120 -0.001 0.000 0.313 313 V C -0.131 175.899 176.094 -0.106 0.000 1.188 313 V CA -1.494 60.804 62.300 -0.003 0.000 1.058 313 V CB 2.035 33.898 31.823 0.066 0.000 1.110 313 V HN 0.265 nan 8.190 nan 0.000 0.453 314 K N 0.494 120.838 120.400 -0.093 0.000 2.435 314 K HA 0.559 4.878 4.320 -0.001 0.000 0.251 314 K C -0.868 175.686 176.600 -0.077 0.000 0.954 314 K CA -0.941 55.283 56.287 -0.104 0.000 0.820 314 K CB 2.800 35.286 32.500 -0.024 0.000 1.292 314 K HN 0.964 nan 8.250 nan 0.000 0.436 315 R N 1.021 121.491 120.500 -0.050 0.000 2.637 315 R HA 0.318 4.658 4.340 -0.001 0.000 0.269 315 R C -0.766 175.605 176.300 0.119 0.000 1.089 315 R CA -0.419 55.747 56.100 0.110 0.000 1.177 315 R CB 0.657 31.072 30.300 0.192 0.000 1.091 315 R HN 0.390 nan 8.270 nan 0.000 0.540 316 K N 2.315 122.804 120.400 0.149 0.000 2.397 316 K HA 0.378 4.698 4.320 -0.001 0.000 0.253 316 K C -0.962 175.715 176.600 0.128 0.000 0.932 316 K CA -0.662 55.688 56.287 0.106 0.000 0.795 316 K CB 2.126 34.669 32.500 0.072 0.000 1.159 316 K HN 0.433 nan 8.250 nan 0.000 0.424 317 L N 4.382 125.664 121.223 0.098 0.000 2.287 317 L HA 0.426 4.766 4.340 -0.001 0.000 0.287 317 L C -0.454 176.456 176.870 0.065 0.000 1.022 317 L CA -1.021 53.869 54.840 0.083 0.000 0.814 317 L CB 0.900 42.980 42.059 0.034 0.000 1.217 317 L HN 0.473 nan 8.230 nan 0.000 0.420 318 I N 4.581 125.184 120.570 0.055 0.000 2.268 318 I HA 0.076 4.246 4.170 -0.001 0.000 0.290 318 I C 0.869 177.010 176.117 0.039 0.000 1.125 318 I CA 0.278 61.600 61.300 0.037 0.000 1.236 318 I CB 0.936 38.945 38.000 0.016 0.000 1.469 318 I HN 0.546 nan 8.210 nan 0.000 0.512 319 I N 4.383 124.987 120.570 0.057 0.000 3.578 319 I HA 0.294 4.463 4.170 -0.001 0.000 0.295 319 I C 1.708 177.854 176.117 0.047 0.000 1.280 319 I CA 0.189 61.531 61.300 0.070 0.000 1.347 319 I CB -0.345 37.724 38.000 0.116 0.000 1.051 319 I HN 0.498 nan 8.210 nan 0.000 0.460 320 A N 0.000 122.840 122.820 0.033 0.000 2.254 320 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 320 A CA 0.000 52.050 52.037 0.021 0.000 0.836 320 A CB 0.000 19.009 19.000 0.014 0.000 0.831 320 A HN 0.000 nan 8.150 nan 0.000 0.486