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 3l7z_1_G DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPLAYTTFEP DATA SEQUENCE GPPDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQISVNK NEVVGKLPLN YPVVTISVAK DATA SEQUENCE VDKYLVVDPD LDEESIMDAK ISFSYTPDLK IVGIQKSGKG SMSLQDIDQA DATA SEQUENCE ENTARSTAVK LLEELKKHLG 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 S N 2.430 118.127 115.700 -0.006 0.000 3.244 2 S HA -0.114 4.356 4.470 0.000 0.000 0.291 2 S C -0.598 174.000 174.600 -0.004 0.000 0.833 2 S CA 0.771 58.967 58.200 -0.006 0.000 1.348 2 S CB -0.823 62.373 63.200 -0.007 0.000 0.910 2 S HN 0.496 nan 8.310 nan 0.000 0.461 3 S N 1.959 117.657 115.700 -0.003 0.000 2.607 3 S HA 0.526 4.996 4.470 0.000 0.000 0.303 3 S C 0.108 174.708 174.600 -0.000 0.000 1.086 3 S CA -0.867 57.333 58.200 -0.001 0.000 0.995 3 S CB 1.748 64.948 63.200 0.000 0.000 1.084 3 S HN 0.537 nan 8.310 nan 0.000 0.507 4 T N 4.550 119.104 114.554 0.001 0.000 2.831 4 T HA 0.142 4.492 4.350 0.000 0.000 0.291 4 T C -2.209 172.493 174.700 0.004 0.000 0.981 4 T CA -0.554 61.547 62.100 0.002 0.000 1.174 4 T CB -0.580 68.290 68.868 0.002 0.000 0.929 4 T HN 0.369 nan 8.240 nan 0.000 0.532 5 P HA 0.035 nan 4.420 nan 0.000 0.260 5 P C 0.208 177.515 177.300 0.012 0.000 1.185 5 P CA 0.115 63.221 63.100 0.010 0.000 0.763 5 P CB 0.523 32.228 31.700 0.008 0.000 0.776 6 S N 3.155 118.864 115.700 0.015 0.000 2.685 6 S HA 0.098 4.568 4.470 0.000 0.000 0.240 6 S C 0.022 174.633 174.600 0.018 0.000 0.967 6 S CA -0.421 57.788 58.200 0.014 0.000 1.009 6 S CB -0.984 62.223 63.200 0.011 0.000 0.776 6 S HN 0.364 nan 8.310 nan 0.000 0.467 7 N N 1.357 120.072 118.700 0.024 0.000 2.425 7 N HA 0.178 4.918 4.740 0.000 0.000 0.289 7 N C -0.406 175.124 175.510 0.034 0.000 1.074 7 N CA -0.330 52.739 53.050 0.032 0.000 0.905 7 N CB 1.896 40.413 38.487 0.050 0.000 1.586 7 N HN 0.307 nan 8.380 nan 0.000 0.490 8 Q N 0.899 120.717 119.800 0.031 0.000 2.211 8 Q HA 0.211 4.551 4.340 0.000 0.000 0.242 8 Q C -0.029 175.997 176.000 0.043 0.000 0.825 8 Q CA 0.002 55.822 55.803 0.028 0.000 0.951 8 Q CB 0.413 29.160 28.738 0.016 0.000 1.130 8 Q HN 0.548 nan 8.270 nan 0.000 0.496 9 N N 0.646 119.372 118.700 0.044 0.000 2.853 9 N HA -0.200 4.540 4.740 0.000 0.000 0.239 9 N C -0.697 174.822 175.510 0.015 0.000 0.967 9 N CA 1.418 54.485 53.050 0.030 0.000 0.973 9 N CB -0.610 37.916 38.487 0.065 0.000 1.104 9 N HN 0.436 nan 8.380 nan 0.000 0.602 10 I N -0.515 120.064 120.570 0.015 0.000 8.319 10 I HA -0.267 3.903 4.170 0.000 0.000 0.126 10 I C 0.510 176.631 176.117 0.007 0.000 1.836 10 I CA 0.617 61.922 61.300 0.007 0.000 2.073 10 I CB -1.680 36.321 38.000 0.001 0.000 3.775 10 I HN 0.228 nan 8.210 nan 0.000 0.180 11 I N 8.734 129.308 120.570 0.006 0.000 2.416 11 I HA 0.346 4.516 4.170 0.000 0.000 0.288 11 I C -1.548 174.565 176.117 -0.006 0.000 1.051 11 I CA -1.316 59.984 61.300 0.001 0.000 1.375 11 I CB 0.891 38.890 38.000 -0.001 0.000 1.407 11 I HN 0.325 nan 8.210 nan 0.000 0.516 12 P HA -0.015 nan 4.420 nan 0.000 0.264 12 P C 0.592 177.884 177.300 -0.015 0.000 1.183 12 P CA 0.074 63.167 63.100 -0.012 0.000 0.763 12 P CB 0.498 32.190 31.700 -0.014 0.000 0.807 13 I N 3.298 123.861 120.570 -0.012 0.000 3.164 13 I HA -0.115 4.055 4.170 0.000 0.000 0.278 13 I C 1.365 177.472 176.117 -0.016 0.000 1.320 13 I CA 1.235 62.527 61.300 -0.012 0.000 1.422 13 I CB -0.375 37.620 38.000 -0.008 0.000 1.066 13 I HN 0.431 nan 8.210 nan 0.000 0.503 14 I N -2.270 118.288 120.570 -0.020 0.000 4.338 14 I HA 0.038 4.208 4.170 0.000 0.000 0.315 14 I C 2.051 178.148 176.117 -0.033 0.000 1.262 14 I CA -0.032 61.255 61.300 -0.023 0.000 1.298 14 I CB -0.281 37.709 38.000 -0.018 0.000 1.257 14 I HN -0.146 nan 8.210 nan 0.000 0.444 15 K N 1.766 122.146 120.400 -0.033 0.000 2.032 15 K HA -0.256 4.065 4.320 0.000 0.000 0.209 15 K C 1.981 178.541 176.600 -0.067 0.000 1.048 15 K CA 1.638 57.899 56.287 -0.044 0.000 0.927 15 K CB -0.252 32.227 32.500 -0.034 0.000 0.712 15 K HN 0.305 nan 8.250 nan 0.000 0.441 16 K N 1.188 121.552 120.400 -0.060 0.000 2.074 16 K HA -0.194 4.126 4.320 0.000 0.000 0.209 16 K C 1.814 178.356 176.600 -0.096 0.000 1.048 16 K CA 1.737 57.977 56.287 -0.078 0.000 0.926 16 K CB 0.050 32.521 32.500 -0.048 0.000 0.713 16 K HN 0.210 nan 8.250 nan 0.000 0.444 17 E N 0.030 120.191 120.200 -0.066 0.000 2.051 17 E HA -0.162 4.188 4.350 0.000 0.000 0.192 17 E C 2.084 178.637 176.600 -0.079 0.000 0.991 17 E CA 1.662 58.028 56.400 -0.057 0.000 0.799 17 E CB -0.050 29.630 29.700 -0.033 0.000 0.748 17 E HN 0.458 nan 8.360 nan 0.000 0.449 18 S N 1.035 116.687 115.700 -0.080 0.000 2.402 18 S HA -0.104 4.366 4.470 0.000 0.000 0.229 18 S C 2.045 176.563 174.600 -0.137 0.000 1.021 18 S CA 0.735 58.886 58.200 -0.083 0.000 0.974 18 S CB -0.480 62.684 63.200 -0.061 0.000 0.800 18 S HN 0.176 nan 8.310 nan 0.000 0.484 19 I N 1.016 121.461 120.570 -0.209 0.000 2.676 19 I HA -0.002 4.168 4.170 0.000 0.000 0.259 19 I C 2.347 178.066 176.117 -0.664 0.000 1.194 19 I CA 0.463 61.529 61.300 -0.389 0.000 1.473 19 I CB -0.243 37.515 38.000 -0.404 0.000 1.096 19 I HN 0.227 nan 8.210 nan 0.000 0.443 20 V N 0.454 120.129 119.914 -0.397 0.000 2.788 20 V HA -0.134 3.986 4.120 0.000 0.000 0.251 20 V C 2.370 178.412 176.094 -0.088 0.000 1.068 20 V CA 2.000 64.136 62.300 -0.274 0.000 1.090 20 V CB 0.079 31.857 31.823 -0.075 0.000 0.710 20 V HN 0.586 nan 8.190 nan 0.000 0.467 21 S N -1.361 114.295 115.700 -0.073 0.000 2.492 21 S HA 0.118 4.588 4.470 0.000 0.000 0.218 21 S C 1.794 176.389 174.600 -0.007 0.000 1.016 21 S CA 0.332 58.526 58.200 -0.011 0.000 0.916 21 S CB -0.095 63.102 63.200 -0.005 0.000 0.791 21 S HN 0.462 nan 8.310 nan 0.000 0.513 22 L N 0.300 121.502 121.223 -0.034 0.000 2.093 22 L HA 0.077 4.417 4.340 0.000 0.000 0.208 22 L C 1.433 178.370 176.870 0.111 0.000 1.085 22 L CA 0.692 55.541 54.840 0.015 0.000 0.755 22 L CB -0.464 41.591 42.059 -0.007 0.000 0.904 22 L HN 0.225 nan 8.230 nan 0.000 0.435 23 F N 0.277 120.100 119.950 -0.212 0.000 1.996 23 F HA -0.111 4.416 4.527 0.000 0.000 0.241 23 F C 2.034 177.620 175.800 -0.356 0.000 1.049 23 F CA 0.192 57.941 58.000 -0.418 0.000 1.222 23 F CB -0.624 37.936 39.000 -0.734 0.000 1.834 23 F HN 0.133 nan 8.300 nan 0.000 0.508 24 E N -0.137 119.866 120.200 -0.328 0.000 4.340 24 E HA -0.480 3.870 4.350 0.000 0.000 0.194 24 E C 1.901 178.512 176.600 0.018 0.000 1.304 24 E CA 2.216 58.621 56.400 0.009 0.000 2.260 24 E CB -1.203 28.574 29.700 0.129 0.000 1.882 24 E HN 0.511 nan 8.360 nan 0.000 0.326 25 K N 1.022 121.428 120.400 0.010 0.000 2.444 25 K HA -0.178 4.142 4.320 0.000 0.000 0.200 25 K C 1.087 177.674 176.600 -0.020 0.000 1.045 25 K CA 1.684 57.974 56.287 0.005 0.000 0.934 25 K CB -0.564 31.941 32.500 0.009 0.000 0.756 25 K HN 0.622 nan 8.250 nan 0.000 0.477 26 G N 1.011 109.769 108.800 -0.069 0.000 2.182 26 G HA2 -0.259 3.701 3.960 0.000 0.000 0.248 26 G HA3 -0.259 3.701 3.960 0.000 0.000 0.248 26 G C -0.147 174.692 174.900 -0.101 0.000 1.042 26 G CA 0.461 45.491 45.100 -0.118 0.000 0.775 26 G HN 0.409 nan 8.290 nan 0.000 0.501 27 I N -1.223 119.315 120.570 -0.055 0.000 3.108 27 I HA 0.749 4.919 4.170 0.000 0.000 0.312 27 I C 0.486 176.645 176.117 0.070 0.000 1.095 27 I CA -1.614 59.679 61.300 -0.011 0.000 1.000 27 I CB 1.495 39.498 38.000 0.005 0.000 1.229 27 I HN 0.150 nan 8.210 nan 0.000 0.454 28 R N 1.399 121.941 120.500 0.070 0.000 2.944 28 R HA 0.332 4.672 4.340 0.000 0.000 0.233 28 R C 0.058 176.401 176.300 0.071 0.000 1.346 28 R CA -0.632 55.548 56.100 0.134 0.000 1.082 28 R CB 0.819 31.189 30.300 0.116 0.000 1.434 28 R HN 0.604 nan 8.270 nan 0.000 0.510 29 Q N 0.255 120.089 119.800 0.056 0.000 2.398 29 Q HA -0.033 4.307 4.340 0.000 0.000 0.204 29 Q C 0.107 176.119 176.000 0.021 0.000 0.932 29 Q CA 0.912 56.729 55.803 0.024 0.000 0.916 29 Q CB 0.213 28.953 28.738 0.004 0.000 1.024 29 Q HN 0.565 nan 8.270 nan 0.000 0.504 30 D N -0.000 120.416 120.400 0.026 0.000 2.358 30 D HA 0.136 4.776 4.640 0.000 0.000 0.224 30 D C 1.018 177.330 176.300 0.019 0.000 1.123 30 D CA 0.420 54.432 54.000 0.021 0.000 0.833 30 D CB 0.278 41.090 40.800 0.020 0.000 0.946 30 D HN 0.414 nan 8.370 nan 0.000 0.505 31 G N 1.475 110.287 108.800 0.020 0.000 2.179 31 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 31 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 31 G C 0.396 175.303 174.900 0.012 0.000 0.977 31 G CA 0.317 45.426 45.100 0.015 0.000 0.641 31 G HN 0.714 nan 8.290 nan 0.000 0.533 32 R N 0.233 120.741 120.500 0.013 0.000 2.532 32 R HA 0.737 5.077 4.340 0.000 0.000 0.272 32 R C 0.269 176.563 176.300 -0.010 0.000 1.032 32 R CA -0.726 55.377 56.100 0.005 0.000 1.089 32 R CB 1.264 31.570 30.300 0.009 0.000 1.098 32 R HN 0.148 nan 8.270 nan 0.000 0.526 33 K N 0.832 121.219 120.400 -0.020 0.000 2.117 33 K HA 0.137 4.457 4.320 0.000 0.000 0.240 33 K C 1.271 177.826 176.600 -0.075 0.000 1.031 33 K CA -0.434 55.825 56.287 -0.048 0.000 0.909 33 K CB 0.587 33.066 32.500 -0.036 0.000 1.097 33 K HN 0.531 nan 8.250 nan 0.000 0.492 34 L N 0.679 121.827 121.223 -0.124 0.000 2.456 34 L HA -0.113 4.227 4.340 0.000 0.000 0.224 34 L C 1.822 178.636 176.870 -0.093 0.000 1.148 34 L CA 1.089 55.828 54.840 -0.169 0.000 0.825 34 L CB -0.643 41.275 42.059 -0.234 0.000 0.937 34 L HN 0.766 nan 8.230 nan 0.000 0.450 35 T N -6.300 108.224 114.554 -0.050 0.000 3.044 35 T HA 0.165 4.515 4.350 0.000 0.000 0.260 35 T C 0.384 175.101 174.700 0.027 0.000 1.019 35 T CA -0.540 61.554 62.100 -0.010 0.000 0.921 35 T CB 0.059 68.925 68.868 -0.004 0.000 1.053 35 T HN -0.067 nan 8.240 nan 0.000 0.533 36 D N 1.357 121.765 120.400 0.013 0.000 2.255 36 D HA 0.357 4.997 4.640 0.000 0.000 0.249 36 D C -0.662 175.675 176.300 0.062 0.000 1.078 36 D CA -0.330 53.704 54.000 0.056 0.000 0.896 36 D CB 0.724 41.544 40.800 0.032 0.000 1.194 36 D HN 0.222 nan 8.370 nan 0.000 0.429 37 Y N 0.961 121.260 120.300 -0.000 0.000 2.300 37 Y HA 0.206 4.756 4.550 0.000 0.000 0.328 37 Y C 1.445 177.347 175.900 0.004 0.000 1.270 37 Y CA -0.064 58.038 58.100 0.004 0.000 1.352 37 Y CB 0.820 39.283 38.460 0.004 0.000 1.286 37 Y HN 0.093 nan 8.280 nan 0.000 0.536 38 R N 2.101 122.680 120.500 0.130 0.000 2.637 38 R HA 0.212 4.552 4.340 0.000 0.000 0.269 38 R C -2.396 173.972 176.300 0.114 0.000 1.089 38 R CA -1.574 54.579 56.100 0.088 0.000 1.177 38 R CB -0.232 30.093 30.300 0.043 0.000 1.091 38 R HN 0.386 nan 8.270 nan 0.000 0.540 39 P HA -0.079 nan 4.420 nan 0.000 0.262 39 P C -1.121 176.212 177.300 0.055 0.000 1.182 39 P CA 0.213 63.349 63.100 0.060 0.000 0.761 39 P CB 0.419 32.144 31.700 0.043 0.000 0.795 40 L N 2.967 124.219 121.223 0.049 0.000 2.330 40 L HA 0.786 5.126 4.340 0.000 0.000 0.271 40 L C -0.341 176.519 176.870 -0.016 0.000 1.013 40 L CA -0.202 54.641 54.840 0.006 0.000 0.816 40 L CB 2.084 44.132 42.059 -0.018 0.000 1.287 40 L HN 0.312 nan 8.230 nan 0.000 0.435 41 S N 3.693 119.328 115.700 -0.109 0.000 2.543 41 S HA 0.760 5.230 4.470 0.000 0.000 0.271 41 S C -1.418 173.018 174.600 -0.274 0.000 1.148 41 S CA -0.528 57.592 58.200 -0.134 0.000 0.914 41 S CB 0.776 63.966 63.200 -0.017 0.000 1.096 41 S HN 0.504 nan 8.310 nan 0.000 0.471 42 I N 3.357 123.685 120.570 -0.403 0.000 2.478 42 I HA 0.343 4.513 4.170 0.000 0.000 0.287 42 I C -0.621 175.474 176.117 -0.036 0.000 1.042 42 I CA -0.511 60.633 61.300 -0.261 0.000 1.067 42 I CB 2.488 40.263 38.000 -0.375 0.000 1.233 42 I HN 0.480 nan 8.210 nan 0.000 0.431 43 T N 6.834 121.379 114.554 -0.016 0.000 2.801 43 T HA 0.516 4.866 4.350 0.000 0.000 0.306 43 T C 0.020 174.774 174.700 0.090 0.000 1.020 43 T CA -0.487 61.650 62.100 0.062 0.000 0.948 43 T CB 0.503 69.418 68.868 0.079 0.000 0.962 43 T HN 0.267 nan 8.240 nan 0.000 0.465 44 L N 2.700 123.980 121.223 0.095 0.000 2.417 44 L HA 0.273 4.613 4.340 0.000 0.000 0.268 44 L C 0.959 177.894 176.870 0.108 0.000 1.158 44 L CA -0.165 54.730 54.840 0.092 0.000 0.819 44 L CB 0.128 42.233 42.059 0.077 0.000 1.112 44 L HN 0.731 nan 8.230 nan 0.000 0.458 45 D N 0.430 120.890 120.400 0.101 0.000 2.723 45 D HA -0.306 4.334 4.640 0.000 0.000 0.236 45 D C 0.496 176.860 176.300 0.107 0.000 1.138 45 D CA 0.750 54.802 54.000 0.086 0.000 0.676 45 D CB -0.850 39.983 40.800 0.055 0.000 1.069 45 D HN 0.566 nan 8.370 nan 0.000 0.430 46 Y N 0.190 120.501 120.300 0.020 0.000 2.220 46 Y HA 0.258 4.808 4.550 0.000 0.000 0.291 46 Y C 1.318 177.226 175.900 0.013 0.000 1.129 46 Y CA 1.445 59.556 58.100 0.018 0.000 1.161 46 Y CB 0.184 38.655 38.460 0.019 0.000 0.997 46 Y HN 0.260 nan 8.280 nan 0.000 0.522 47 A N 1.367 124.236 122.820 0.082 0.000 2.341 47 A HA 0.281 4.601 4.320 0.000 0.000 0.326 47 A C 0.870 178.446 177.584 -0.013 0.000 1.402 47 A CA -0.683 51.352 52.037 -0.003 0.000 0.957 47 A CB 0.204 19.238 19.000 0.057 0.000 1.151 47 A HN 0.278 nan 8.150 nan 0.000 0.533 48 K N 1.698 122.067 120.400 -0.052 0.000 2.280 48 K HA -0.086 4.234 4.320 0.000 0.000 0.202 48 K C 0.878 177.476 176.600 -0.004 0.000 1.047 48 K CA 1.213 57.484 56.287 -0.027 0.000 0.942 48 K CB 0.094 32.568 32.500 -0.044 0.000 0.739 48 K HN 0.642 nan 8.250 nan 0.000 0.457 49 K N 0.596 120.990 120.400 -0.011 0.000 2.404 49 K HA 0.148 4.468 4.320 0.000 0.000 0.194 49 K C 0.358 176.967 176.600 0.014 0.000 1.023 49 K CA -0.175 56.110 56.287 -0.003 0.000 1.094 49 K CB 0.517 33.005 32.500 -0.020 0.000 0.841 49 K HN 0.020 nan 8.250 nan 0.000 0.523 50 A N 1.170 124.003 122.820 0.023 0.000 2.316 50 A HA 0.134 4.454 4.320 0.000 0.000 0.284 50 A C 0.264 177.889 177.584 0.068 0.000 1.115 50 A CA -0.537 51.524 52.037 0.039 0.000 0.812 50 A CB 0.503 19.522 19.000 0.032 0.000 1.064 50 A HN 0.043 nan 8.150 nan 0.000 0.489 51 D N 0.850 121.303 120.400 0.088 0.000 2.178 51 D HA 0.106 4.746 4.640 0.000 0.000 0.201 51 D C 0.895 177.210 176.300 0.025 0.000 0.980 51 D CA 2.155 56.211 54.000 0.094 0.000 0.842 51 D CB 0.015 40.866 40.800 0.084 0.000 0.948 51 D HN 0.753 nan 8.370 nan 0.000 0.472 52 G N -1.145 107.670 108.800 0.027 0.000 2.759 52 G HA2 0.524 4.484 3.960 0.000 0.000 0.297 52 G HA3 0.524 4.484 3.960 0.000 0.000 0.297 52 G C -1.241 173.685 174.900 0.044 0.000 1.434 52 G CA -0.370 44.745 45.100 0.024 0.000 0.980 52 G HN 0.120 nan 8.290 nan 0.000 0.531 53 S N -0.838 114.897 115.700 0.059 0.000 2.570 53 S HA 0.937 5.407 4.470 0.000 0.000 0.270 53 S C -0.701 173.950 174.600 0.085 0.000 1.149 53 S CA -0.332 57.913 58.200 0.075 0.000 0.837 53 S CB 1.914 65.168 63.200 0.091 0.000 1.124 53 S HN 2.355 nan 8.310 nan 0.000 0.465 54 A N 0.757 123.623 122.820 0.077 0.000 2.459 54 A HA 0.745 5.065 4.320 0.000 0.000 0.296 54 A C -1.605 175.982 177.584 0.005 0.000 1.039 54 A CA -0.605 51.463 52.037 0.050 0.000 0.698 54 A CB 1.467 20.486 19.000 0.031 0.000 1.261 54 A HN 1.240 nan 8.150 nan 0.000 0.405 55 L N 3.357 124.543 121.223 -0.062 0.000 2.264 55 L HA 0.626 4.966 4.340 0.000 0.000 0.287 55 L C -0.990 175.788 176.870 -0.155 0.000 1.039 55 L CA -0.223 54.496 54.840 -0.202 0.000 0.829 55 L CB 1.269 42.978 42.059 -0.584 0.000 1.211 55 L HN 0.437 nan 8.230 nan 0.000 0.427 56 V N 5.592 125.439 119.914 -0.112 0.000 2.383 56 V HA 0.370 4.490 4.120 0.000 0.000 0.275 56 V C -0.033 176.009 176.094 -0.087 0.000 1.036 56 V CA -0.631 61.609 62.300 -0.100 0.000 0.889 56 V CB 1.267 33.048 31.823 -0.069 0.000 0.985 56 V HN 0.628 nan 8.190 nan 0.000 0.459 57 K N 5.291 125.640 120.400 -0.085 0.000 2.404 57 K HA 0.494 4.814 4.320 0.000 0.000 0.257 57 K C -1.078 175.503 176.600 -0.031 0.000 1.026 57 K CA -0.637 55.618 56.287 -0.054 0.000 0.951 57 K CB 1.488 33.959 32.500 -0.049 0.000 1.203 57 K HN 0.399 nan 8.250 nan 0.000 0.446 58 L N 3.279 124.494 121.223 -0.014 0.000 2.301 58 L HA 0.389 4.729 4.340 0.000 0.000 0.278 58 L C 0.634 177.513 176.870 0.015 0.000 1.022 58 L CA 0.783 55.634 54.840 0.018 0.000 0.854 58 L CB 0.428 42.513 42.059 0.044 0.000 1.226 58 L HN 0.878 nan 8.230 nan 0.000 0.429 59 G N 3.571 112.385 108.800 0.023 0.000 2.596 59 G HA2 -0.418 3.542 3.960 0.000 0.000 0.304 59 G HA3 -0.418 3.542 3.960 0.000 0.000 0.304 59 G C 0.653 175.559 174.900 0.010 0.000 1.189 59 G CA 0.641 45.750 45.100 0.016 0.000 0.986 59 G HN 1.071 nan 8.290 nan 0.000 0.548 60 T N -1.669 112.891 114.554 0.009 0.000 3.069 60 T HA 0.463 4.813 4.350 0.000 0.000 0.252 60 T C 0.858 175.565 174.700 0.012 0.000 1.053 60 T CA 1.248 63.358 62.100 0.015 0.000 0.964 60 T CB 0.181 69.065 68.868 0.027 0.000 1.005 60 T HN 0.732 nan 8.240 nan 0.000 0.532 61 T N 3.149 117.697 114.554 -0.010 0.000 2.832 61 T HA 0.510 4.860 4.350 0.000 0.000 0.296 61 T C -0.534 174.155 174.700 -0.018 0.000 0.968 61 T CA -0.283 61.799 62.100 -0.029 0.000 1.107 61 T CB 0.843 69.663 68.868 -0.079 0.000 0.916 61 T HN 0.325 nan 8.240 nan 0.000 0.517 62 M N 4.291 123.889 119.600 -0.004 0.000 2.197 62 M HA 0.567 5.047 4.480 0.000 0.000 0.301 62 M C -1.789 174.515 176.300 0.006 0.000 0.987 62 M CA -0.654 54.640 55.300 -0.010 0.000 0.921 62 M CB 1.169 33.767 32.600 -0.004 0.000 1.569 62 M HN 0.354 nan 8.290 nan 0.000 0.431 63 V N 4.957 124.865 119.914 -0.010 0.000 2.789 63 V HA 0.642 4.762 4.120 0.000 0.000 0.311 63 V C -1.422 174.677 176.094 0.009 0.000 1.073 63 V CA -0.836 61.476 62.300 0.020 0.000 0.921 63 V CB 2.235 34.067 31.823 0.016 0.000 1.009 63 V HN 0.770 nan 8.190 nan 0.000 0.426 64 L N 3.752 125.012 121.223 0.060 0.000 2.406 64 L HA 0.949 5.289 4.340 0.000 0.000 0.272 64 L C -0.292 176.630 176.870 0.088 0.000 0.980 64 L CA -0.276 54.596 54.840 0.053 0.000 0.831 64 L CB 1.462 43.559 42.059 0.062 0.000 1.253 64 L HN 0.827 nan 8.230 nan 0.000 0.406 65 A N 3.286 126.146 122.820 0.066 0.000 2.343 65 A HA 0.941 5.261 4.320 0.000 0.000 0.316 65 A C -0.240 177.376 177.584 0.055 0.000 1.104 65 A CA 0.057 52.136 52.037 0.070 0.000 0.768 65 A CB 1.312 20.356 19.000 0.073 0.000 1.213 65 A HN 0.953 nan 8.150 nan 0.000 0.456 66 G N 0.376 109.199 108.800 0.038 0.000 2.533 66 G HA2 0.689 4.649 3.960 0.000 0.000 0.304 66 G HA3 0.689 4.649 3.960 0.000 0.000 0.304 66 G C -0.444 174.489 174.900 0.055 0.000 1.263 66 G CA -0.115 45.006 45.100 0.036 0.000 0.964 66 G HN 1.144 nan 8.290 nan 0.000 0.479 67 T N -1.546 113.044 114.554 0.059 0.000 2.885 67 T HA 0.773 5.123 4.350 0.000 0.000 0.285 67 T C -0.737 174.025 174.700 0.102 0.000 1.019 67 T CA -0.936 61.215 62.100 0.084 0.000 1.010 67 T CB 2.479 71.375 68.868 0.046 0.000 1.022 67 T HN 0.412 nan 8.240 nan 0.000 0.466 68 K N 1.377 121.880 120.400 0.172 0.000 2.565 68 K HA 0.631 4.951 4.320 0.000 0.000 0.249 68 K C -1.794 174.990 176.600 0.307 0.000 0.958 68 K CA -0.539 55.866 56.287 0.197 0.000 0.806 68 K CB 1.303 33.886 32.500 0.138 0.000 1.194 68 K HN 0.508 nan 8.250 nan 0.000 0.434 69 L N 2.717 124.096 121.223 0.260 0.000 2.309 69 L HA 0.543 4.883 4.340 0.000 0.000 0.282 69 L C -0.451 176.696 176.870 0.461 0.000 1.036 69 L CA 0.065 55.099 54.840 0.324 0.000 0.806 69 L CB 1.556 43.682 42.059 0.113 0.000 1.220 69 L HN 0.617 nan 8.230 nan 0.000 0.429 70 E N 2.994 123.498 120.200 0.507 0.000 2.356 70 E HA 0.477 4.827 4.350 0.000 0.000 0.275 70 E C -1.265 175.468 176.600 0.223 0.000 0.904 70 E CA -0.728 55.894 56.400 0.370 0.000 0.757 70 E CB 2.609 32.523 29.700 0.358 0.000 1.232 70 E HN 0.350 nan 8.360 nan 0.000 0.442 71 I N 2.503 123.076 120.570 0.006 0.000 2.312 71 I HA 0.233 4.403 4.170 0.000 0.000 0.291 71 I C -0.239 175.820 176.117 -0.097 0.000 1.031 71 I CA 0.076 61.257 61.300 -0.199 0.000 1.293 71 I CB 0.439 38.231 38.000 -0.346 0.000 1.403 71 I HN 0.286 nan 8.210 nan 0.000 0.484 72 D N 5.752 126.087 120.400 -0.108 0.000 2.531 72 D HA 0.250 4.890 4.640 0.000 0.000 0.244 72 D C -0.609 175.606 176.300 -0.140 0.000 1.090 72 D CA -0.684 53.261 54.000 -0.093 0.000 0.989 72 D CB 1.834 42.593 40.800 -0.069 0.000 1.433 72 D HN 0.349 nan 8.370 nan 0.000 0.492 73 K N 0.622 120.938 120.400 -0.140 0.000 2.414 73 K HA 0.250 4.571 4.320 0.000 0.000 0.272 73 K C -2.523 173.914 176.600 -0.271 0.000 0.993 73 K CA -0.760 55.427 56.287 -0.166 0.000 0.964 73 K CB 0.259 32.679 32.500 -0.133 0.000 0.925 73 K HN 0.116 nan 8.250 nan 0.000 0.487 74 P HA 0.187 nan 4.420 nan 0.000 0.284 74 P C -0.792 176.282 177.300 -0.378 0.000 1.292 74 P CA -0.488 62.406 63.100 -0.343 0.000 0.800 74 P CB 0.263 31.871 31.700 -0.154 0.000 1.188 75 Y N -1.190 119.098 120.300 -0.021 0.000 2.326 75 Y HA 0.196 4.746 4.550 0.000 0.000 0.324 75 Y C 1.885 177.776 175.900 -0.015 0.000 1.291 75 Y CA -0.021 58.069 58.100 -0.017 0.000 1.348 75 Y CB 0.054 38.504 38.460 -0.018 0.000 1.294 75 Y HN 0.307 nan 8.280 nan 0.000 0.525 76 E N -0.200 120.088 120.200 0.146 0.000 2.481 76 E HA 0.006 4.356 4.350 0.000 0.000 0.195 76 E C -0.690 175.954 176.600 0.073 0.000 1.047 76 E CA 0.274 56.720 56.400 0.077 0.000 0.867 76 E CB -0.212 29.517 29.700 0.049 0.000 0.858 76 E HN 0.481 nan 8.360 nan 0.000 0.513 77 D N 0.879 121.340 120.400 0.102 0.000 2.417 77 D HA -0.040 4.600 4.640 0.000 0.000 0.250 77 D C -0.091 176.269 176.300 0.100 0.000 1.166 77 D CA 0.372 54.415 54.000 0.071 0.000 0.881 77 D CB 0.503 41.317 40.800 0.023 0.000 1.164 77 D HN -0.095 nan 8.370 nan 0.000 0.467 78 T N 3.570 118.159 114.554 0.058 0.000 2.259 78 T HA -0.107 4.243 4.350 0.000 0.000 0.176 78 T C -2.078 172.656 174.700 0.057 0.000 1.032 78 T CA -0.376 61.753 62.100 0.048 0.000 1.254 78 T CB 0.279 69.166 68.868 0.033 0.000 0.967 78 T HN 0.276 nan 8.240 nan 0.000 0.419 79 P HA 0.292 nan 4.420 nan 0.000 0.303 79 P C 0.144 177.440 177.300 -0.005 0.000 1.524 79 P CA -0.285 62.820 63.100 0.008 0.000 1.267 79 P CB 0.240 31.941 31.700 0.001 0.000 1.596 80 N N 0.762 119.464 118.700 0.002 0.000 2.276 80 N HA 0.035 4.775 4.740 0.000 0.000 0.212 80 N C 0.010 175.522 175.510 0.003 0.000 1.127 80 N CA -0.052 52.997 53.050 -0.001 0.000 0.834 80 N CB 0.186 38.674 38.487 0.001 0.000 1.014 80 N HN 0.208 nan 8.380 nan 0.000 0.491 81 Q N -1.882 117.921 119.800 0.004 0.000 2.413 81 Q HA 0.660 5.000 4.340 0.000 0.000 0.276 81 Q C 0.264 176.267 176.000 0.004 0.000 1.099 81 Q CA -1.345 54.463 55.803 0.010 0.000 0.814 81 Q CB 1.406 30.154 28.738 0.016 0.000 1.379 81 Q HN -0.017 nan 8.270 nan 0.000 0.436 82 G N 1.080 109.890 108.800 0.017 0.000 2.546 82 G HA2 0.346 4.306 3.960 0.000 0.000 0.239 82 G HA3 0.346 4.306 3.960 0.000 0.000 0.239 82 G C -0.520 174.377 174.900 -0.005 0.000 1.476 82 G CA -0.605 44.507 45.100 0.019 0.000 1.064 82 G HN 0.620 nan 8.290 nan 0.000 0.561 83 N N -1.213 117.474 118.700 -0.021 0.000 2.262 83 N HA 0.512 5.253 4.740 0.000 0.000 0.295 83 N C -1.737 173.721 175.510 -0.087 0.000 1.161 83 N CA -0.466 52.550 53.050 -0.058 0.000 0.767 83 N CB 2.521 40.933 38.487 -0.125 0.000 1.499 83 N HN 0.311 nan 8.380 nan 0.000 0.476 84 L N 1.624 122.793 121.223 -0.090 0.000 2.381 84 L HA 0.644 4.984 4.340 0.000 0.000 0.274 84 L C -1.439 175.349 176.870 -0.137 0.000 0.988 84 L CA -0.394 54.384 54.840 -0.105 0.000 0.824 84 L CB 1.123 43.149 42.059 -0.056 0.000 1.263 84 L HN 0.504 nan 8.230 nan 0.000 0.410 85 I N 5.610 126.065 120.570 -0.192 0.000 2.447 85 I HA 0.489 4.659 4.170 0.000 0.000 0.287 85 I C -0.932 175.182 176.117 -0.004 0.000 1.023 85 I CA -0.853 60.346 61.300 -0.167 0.000 1.083 85 I CB 2.074 39.800 38.000 -0.458 0.000 1.245 85 I HN 0.221 nan 8.210 nan 0.000 0.434 86 V N 4.860 124.797 119.914 0.038 0.000 2.417 86 V HA 0.424 4.544 4.120 0.000 0.000 0.291 86 V C -0.432 175.733 176.094 0.119 0.000 1.024 86 V CA -0.628 61.722 62.300 0.083 0.000 0.861 86 V CB 1.667 33.522 31.823 0.052 0.000 0.985 86 V HN 0.760 nan 8.190 nan 0.000 0.436 87 N N 4.090 122.890 118.700 0.165 0.000 2.531 87 N HA 0.506 5.246 4.740 0.000 0.000 0.268 87 N C -1.290 174.322 175.510 0.170 0.000 1.023 87 N CA -0.302 52.852 53.050 0.172 0.000 0.896 87 N CB 1.829 40.458 38.487 0.237 0.000 1.233 87 N HN 0.375 nan 8.380 nan 0.000 0.512 88 V N 2.649 122.620 119.914 0.095 0.000 2.472 88 V HA 0.483 4.603 4.120 0.000 0.000 0.290 88 V C -0.078 175.989 176.094 -0.046 0.000 1.037 88 V CA -0.586 61.748 62.300 0.057 0.000 0.908 88 V CB 1.460 33.303 31.823 0.034 0.000 0.985 88 V HN 0.620 nan 8.190 nan 0.000 0.454 89 E N 4.089 124.184 120.200 -0.174 0.000 2.244 89 E HA 0.433 4.784 4.350 0.000 0.000 0.260 89 E C -1.316 175.104 176.600 -0.300 0.000 0.884 89 E CA -0.632 55.563 56.400 -0.341 0.000 0.777 89 E CB 2.198 31.486 29.700 -0.685 0.000 1.197 89 E HN 0.552 nan 8.360 nan 0.000 0.416 90 L N 4.750 125.824 121.223 -0.247 0.000 2.363 90 L HA 0.225 4.565 4.340 0.000 0.000 0.286 90 L C -0.146 176.601 176.870 -0.205 0.000 1.106 90 L CA -0.145 54.553 54.840 -0.237 0.000 0.859 90 L CB -0.158 41.585 42.059 -0.526 0.000 1.223 90 L HN 0.372 nan 8.230 nan 0.000 0.446 91 L N 6.278 127.485 121.223 -0.026 0.000 2.397 91 L HA 0.269 4.609 4.340 0.000 0.000 0.271 91 L C -1.736 175.258 176.870 0.207 0.000 1.148 91 L CA -1.838 53.017 54.840 0.024 0.000 0.825 91 L CB 0.524 42.608 42.059 0.042 0.000 1.117 91 L HN 0.360 nan 8.230 nan 0.000 0.456 92 P HA 0.097 nan 4.420 nan 0.000 0.264 92 P C 0.026 177.413 177.300 0.145 0.000 1.229 92 P CA 0.317 63.531 63.100 0.190 0.000 0.780 92 P CB 1.268 33.036 31.700 0.113 0.000 0.808 93 L N 2.647 123.961 121.223 0.151 0.000 1.389 93 L HA -0.094 4.246 4.340 0.000 0.000 0.363 93 L C 1.889 178.834 176.870 0.124 0.000 1.139 93 L CA 1.198 56.106 54.840 0.114 0.000 1.913 93 L CB -1.501 40.632 42.059 0.122 0.000 2.021 93 L HN 0.208 nan 8.230 nan 0.000 0.519 94 A N -0.974 121.978 122.820 0.219 0.000 1.975 94 A HA 0.259 4.579 4.320 0.000 0.000 0.215 94 A C 0.360 178.020 177.584 0.127 0.000 1.170 94 A CA 1.580 53.768 52.037 0.252 0.000 0.656 94 A CB 0.022 19.302 19.000 0.467 0.000 0.821 94 A HN 0.357 nan 8.150 nan 0.000 0.449 95 Y N -2.308 117.778 120.300 -0.356 0.000 2.581 95 Y HA 0.305 4.855 4.550 0.001 0.000 0.337 95 Y C 1.243 176.827 175.900 -0.526 0.000 1.108 95 Y CA -0.305 57.383 58.100 -0.687 0.000 1.033 95 Y CB 0.800 38.371 38.460 -1.482 0.000 1.318 95 Y HN 0.059 nan 8.280 nan 0.000 0.459 96 T N -1.062 112.953 114.554 -0.899 0.000 2.833 96 T HA -0.142 4.208 4.350 0.000 0.000 0.269 96 T C 1.442 175.959 174.700 -0.304 0.000 1.054 96 T CA 2.179 63.961 62.100 -0.529 0.000 1.135 96 T CB -0.372 68.160 68.868 -0.560 0.000 0.869 96 T HN 0.798 nan 8.240 nan 0.000 0.466 97 T N -0.769 113.620 114.554 -0.274 0.000 3.081 97 T HA 0.230 4.580 4.350 0.000 0.000 0.250 97 T C 0.329 175.155 174.700 0.210 0.000 1.100 97 T CA -0.441 61.661 62.100 0.004 0.000 1.038 97 T CB -0.455 68.471 68.868 0.096 0.000 0.962 97 T HN 0.070 nan 8.240 nan 0.000 0.516 98 F N 2.858 122.842 119.950 0.057 0.000 2.495 98 F HA 0.509 5.036 4.527 -0.000 0.000 0.365 98 F C 0.893 176.700 175.800 0.010 0.000 1.090 98 F CA -1.481 56.539 58.000 0.034 0.000 1.235 98 F CB 0.103 39.133 39.000 0.050 0.000 1.119 98 F HN 0.183 nan 8.300 nan 0.000 0.562 99 E N 3.693 124.003 120.200 0.183 0.000 2.336 99 E HA 0.418 4.769 4.350 0.000 0.000 0.267 99 E C -2.380 174.249 176.600 0.049 0.000 0.906 99 E CA -1.806 54.650 56.400 0.093 0.000 0.781 99 E CB 2.284 32.021 29.700 0.061 0.000 1.261 99 E HN 0.253 nan 8.360 nan 0.000 0.436 100 P HA 0.482 nan 4.420 nan 0.000 0.278 100 P C -0.025 177.277 177.300 0.002 0.000 1.258 100 P CA -0.083 63.026 63.100 0.015 0.000 0.811 100 P CB 1.195 32.910 31.700 0.024 0.000 1.063 101 G N 0.519 109.314 108.800 -0.008 0.000 2.250 101 G HA2 0.086 4.046 3.960 0.000 0.000 0.252 101 G HA3 0.086 4.046 3.960 0.000 0.000 0.252 101 G C -2.946 171.943 174.900 -0.018 0.000 1.325 101 G CA -0.811 44.285 45.100 -0.007 0.000 1.091 101 G HN 0.544 nan 8.290 nan 0.000 0.476 102 P HA 0.433 nan 4.420 nan 0.000 0.268 102 P C -2.290 174.989 177.300 -0.036 0.000 1.208 102 P CA -0.564 62.528 63.100 -0.014 0.000 0.777 102 P CB -0.219 31.478 31.700 -0.006 0.000 0.875 103 P HA -0.031 nan 4.420 nan 0.000 0.266 103 P C 0.284 177.550 177.300 -0.058 0.000 1.195 103 P CA 0.270 63.334 63.100 -0.059 0.000 0.768 103 P CB 0.462 32.142 31.700 -0.034 0.000 0.838 104 D N 1.245 121.593 120.400 -0.086 0.000 2.202 104 D HA -0.080 4.560 4.640 0.000 0.000 0.214 104 D C 1.058 177.323 176.300 -0.060 0.000 0.967 104 D CA 0.919 54.868 54.000 -0.084 0.000 0.871 104 D CB 0.349 41.067 40.800 -0.138 0.000 1.020 104 D HN 0.607 nan 8.370 nan 0.000 0.474 105 E N -2.372 117.792 120.200 -0.059 0.000 1.416 105 E HA -0.147 4.203 4.350 0.000 0.000 0.227 105 E C 0.893 177.469 176.600 -0.041 0.000 1.060 105 E CA 0.368 56.744 56.400 -0.041 0.000 1.299 105 E CB -1.160 28.519 29.700 -0.035 0.000 4.485 105 E HN 0.075 nan 8.360 nan 0.000 0.757 106 N N 1.540 120.206 118.700 -0.056 0.000 2.142 106 N HA -0.054 4.686 4.740 0.000 0.000 0.186 106 N C 1.734 177.216 175.510 -0.047 0.000 1.023 106 N CA 1.514 54.538 53.050 -0.044 0.000 0.852 106 N CB -0.252 38.204 38.487 -0.052 0.000 0.998 106 N HN 0.315 nan 8.380 nan 0.000 0.424 107 A N 2.084 124.855 122.820 -0.082 0.000 1.851 107 A HA -0.114 4.206 4.320 0.000 0.000 0.216 107 A C 2.355 179.917 177.584 -0.036 0.000 1.195 107 A CA 1.128 53.121 52.037 -0.074 0.000 0.622 107 A CB -0.873 18.062 19.000 -0.109 0.000 0.831 107 A HN 0.179 nan 8.150 nan 0.000 0.444 108 I N -0.724 119.827 120.570 -0.032 0.000 2.208 108 I HA -0.272 3.899 4.170 0.000 0.000 0.245 108 I C 2.648 178.759 176.117 -0.010 0.000 1.097 108 I CA 1.823 63.115 61.300 -0.014 0.000 1.363 108 I CB -0.351 37.641 38.000 -0.013 0.000 1.051 108 I HN 0.560 nan 8.210 nan 0.000 0.413 109 E N 1.269 121.460 120.200 -0.015 0.000 2.051 109 E HA -0.230 4.120 4.350 0.000 0.000 0.192 109 E C 2.392 178.988 176.600 -0.008 0.000 0.991 109 E CA 1.284 57.677 56.400 -0.012 0.000 0.799 109 E CB -0.040 29.652 29.700 -0.014 0.000 0.748 109 E HN 0.445 nan 8.360 nan 0.000 0.449 110 L N 0.416 121.636 121.223 -0.006 0.000 2.042 110 L HA -0.200 4.140 4.340 0.000 0.000 0.210 110 L C 2.685 179.560 176.870 0.009 0.000 1.076 110 L CA 1.206 56.047 54.840 0.001 0.000 0.749 110 L CB -0.473 41.588 42.059 0.003 0.000 0.893 110 L HN 0.199 nan 8.230 nan 0.000 0.432 111 A N -0.131 122.696 122.820 0.011 0.000 1.898 111 A HA -0.163 4.157 4.320 0.000 0.000 0.216 111 A C 2.418 180.012 177.584 0.017 0.000 1.181 111 A CA 1.282 53.334 52.037 0.024 0.000 0.620 111 A CB -0.383 18.636 19.000 0.032 0.000 0.819 111 A HN 0.286 nan 8.150 nan 0.000 0.442 112 R N -0.605 119.899 120.500 0.007 0.000 2.115 112 R HA -0.028 4.312 4.340 0.000 0.000 0.226 112 R C 2.049 178.347 176.300 -0.003 0.000 1.100 112 R CA 1.292 57.393 56.100 0.000 0.000 0.980 112 R CB -0.645 29.652 30.300 -0.006 0.000 0.875 112 R HN 0.428 nan 8.270 nan 0.000 0.445 113 V N 0.740 120.651 119.914 -0.005 0.000 2.358 113 V HA -0.182 3.938 4.120 0.000 0.000 0.246 113 V C 2.478 178.572 176.094 0.000 0.000 1.047 113 V CA 1.418 63.712 62.300 -0.009 0.000 1.035 113 V CB -0.328 31.485 31.823 -0.016 0.000 0.658 113 V HN 0.048 nan 8.190 nan 0.000 0.452 114 V N 0.413 120.333 119.914 0.010 0.000 2.343 114 V HA -0.277 3.843 4.120 0.000 0.000 0.247 114 V C 2.430 178.536 176.094 0.020 0.000 1.051 114 V CA 2.344 64.656 62.300 0.021 0.000 1.036 114 V CB -0.636 31.205 31.823 0.030 0.000 0.654 114 V HN 0.686 nan 8.190 nan 0.000 0.451 115 D N 0.020 120.429 120.400 0.015 0.000 2.104 115 D HA -0.211 4.429 4.640 0.000 0.000 0.194 115 D C 2.367 178.670 176.300 0.004 0.000 0.994 115 D CA 1.481 55.486 54.000 0.008 0.000 0.830 115 D CB 0.041 40.843 40.800 0.004 0.000 0.959 115 D HN 0.380 nan 8.370 nan 0.000 0.452 116 R N 0.196 120.697 120.500 0.002 0.000 2.081 116 R HA -0.094 4.246 4.340 0.000 0.000 0.235 116 R C 2.679 178.984 176.300 0.008 0.000 1.131 116 R CA 1.569 57.669 56.100 -0.000 0.000 0.960 116 R CB -0.293 30.002 30.300 -0.007 0.000 0.856 116 R HN 0.225 nan 8.270 nan 0.000 0.436 117 S N 0.534 116.241 115.700 0.012 0.000 2.423 117 S HA -0.053 4.417 4.470 0.000 0.000 0.231 117 S C 1.957 176.582 174.600 0.042 0.000 1.014 117 S CA 0.802 59.017 58.200 0.024 0.000 0.965 117 S CB -0.208 63.007 63.200 0.025 0.000 0.785 117 S HN 0.216 nan 8.310 nan 0.000 0.495 118 L N 0.173 121.416 121.223 0.032 0.000 2.202 118 L HA 0.249 4.589 4.340 0.000 0.000 0.205 118 L C 3.097 179.975 176.870 0.014 0.000 1.083 118 L CA 0.792 55.649 54.840 0.029 0.000 0.790 118 L CB -0.320 41.751 42.059 0.018 0.000 0.942 118 L HN 0.253 nan 8.230 nan 0.000 0.452 119 R N 0.256 120.761 120.500 0.008 0.000 2.093 119 R HA -0.112 4.229 4.340 0.000 0.000 0.224 119 R C 1.441 177.746 176.300 0.009 0.000 1.101 119 R CA 1.505 57.605 56.100 -0.000 0.000 0.979 119 R CB 0.137 30.434 30.300 -0.004 0.000 0.877 119 R HN 0.277 nan 8.270 nan 0.000 0.441 120 D N -0.718 119.694 120.400 0.019 0.000 2.240 120 D HA -0.073 4.567 4.640 0.000 0.000 0.206 120 D C 1.756 178.088 176.300 0.052 0.000 0.963 120 D CA 1.201 55.217 54.000 0.026 0.000 0.863 120 D CB 0.203 41.014 40.800 0.018 0.000 0.973 120 D HN 0.191 nan 8.370 nan 0.000 0.501 121 S N -0.232 115.514 115.700 0.076 0.000 2.507 121 S HA -0.116 4.354 4.470 0.000 0.000 0.235 121 S C 1.162 175.865 174.600 0.171 0.000 0.988 121 S CA 0.356 58.647 58.200 0.151 0.000 0.944 121 S CB -0.183 63.138 63.200 0.203 0.000 0.762 121 S HN -0.013 nan 8.310 nan 0.000 0.526 122 K N -0.577 119.859 120.400 0.060 0.000 3.130 122 K HA -0.232 4.088 4.320 0.000 0.000 0.282 122 K C 1.329 177.827 176.600 -0.169 0.000 1.145 122 K CA 0.843 57.118 56.287 -0.020 0.000 0.831 122 K CB -2.753 29.752 32.500 0.009 0.000 1.226 122 K HN 0.939 nan 8.250 nan 0.000 0.478 123 A N -0.371 122.364 122.820 -0.142 0.000 1.969 123 A HA 0.103 4.424 4.320 0.000 0.000 0.218 123 A C 1.868 179.276 177.584 -0.293 0.000 1.169 123 A CA 1.766 53.603 52.037 -0.334 0.000 0.635 123 A CB -0.124 18.888 19.000 0.020 0.000 0.810 123 A HN 0.571 nan 8.150 nan 0.000 0.445 124 L N -1.027 120.092 121.223 -0.172 0.000 2.667 124 L HA 0.166 4.507 4.340 0.000 0.000 0.232 124 L C 0.552 177.332 176.870 -0.151 0.000 1.138 124 L CA 0.616 55.355 54.840 -0.168 0.000 0.921 124 L CB -0.510 41.480 42.059 -0.115 0.000 1.180 124 L HN 0.440 nan 8.230 nan 0.000 0.487 125 D N -0.735 119.575 120.400 -0.149 0.000 4.187 125 D HA -0.357 4.283 4.640 0.000 0.000 0.175 125 D C 0.817 177.076 176.300 -0.068 0.000 0.709 125 D CA 2.812 56.754 54.000 -0.098 0.000 1.055 125 D CB -0.502 40.242 40.800 -0.093 0.000 0.477 125 D HN 0.291 nan 8.370 nan 0.000 0.438 126 L N -4.116 117.073 121.223 -0.057 0.000 7.782 126 L HA -0.188 4.153 4.340 0.000 0.000 0.053 126 L C 1.670 178.519 176.870 -0.035 0.000 2.103 126 L CA 0.927 55.745 54.840 -0.037 0.000 1.126 126 L CB -1.418 40.627 42.059 -0.022 0.000 3.158 126 L HN 0.369 nan 8.230 nan 0.000 1.275 127 T N -1.184 113.350 114.554 -0.033 0.000 2.953 127 T HA 0.190 4.540 4.350 0.000 0.000 0.247 127 T C 0.527 175.217 174.700 -0.017 0.000 1.029 127 T CA 1.216 63.293 62.100 -0.037 0.000 1.144 127 T CB 0.337 69.179 68.868 -0.044 0.000 0.870 127 T HN 0.428 nan 8.240 nan 0.000 0.446 128 K N -1.081 119.318 120.400 -0.001 0.000 2.879 128 K HA -0.162 4.158 4.320 0.000 0.000 0.791 128 K C -0.452 176.171 176.600 0.038 0.000 2.003 128 K CA 0.395 56.691 56.287 0.015 0.000 1.281 128 K CB -1.216 31.287 32.500 0.005 0.000 2.371 128 K HN 0.091 nan 8.250 nan 0.000 0.284 129 L N -2.352 118.922 121.223 0.085 0.000 5.081 129 L HA -0.216 4.124 4.340 0.000 0.000 0.423 129 L C -0.222 176.734 176.870 0.143 0.000 1.019 129 L CA 0.885 55.827 54.840 0.170 0.000 1.223 129 L CB -1.380 40.747 42.059 0.113 0.000 1.940 129 L HN 0.303 nan 8.230 nan 0.000 0.675 130 V N 1.231 121.187 119.914 0.071 0.000 2.546 130 V HA 0.175 4.295 4.120 0.000 0.000 0.284 130 V C 1.269 177.369 176.094 0.009 0.000 1.050 130 V CA 0.451 62.759 62.300 0.014 0.000 0.981 130 V CB 1.822 33.644 31.823 -0.001 0.000 0.990 130 V HN 0.219 nan 8.190 nan 0.000 0.474 131 I N 3.447 123.977 120.570 -0.066 0.000 3.172 131 I HA 0.246 4.416 4.170 0.000 0.000 0.278 131 I C 0.514 176.593 176.117 -0.062 0.000 1.174 131 I CA 0.237 61.489 61.300 -0.080 0.000 1.445 131 I CB 0.311 38.186 38.000 -0.209 0.000 1.175 131 I HN 0.747 nan 8.210 nan 0.000 0.447 132 E N 1.222 121.378 120.200 -0.074 0.000 2.311 132 E HA 0.414 4.764 4.350 0.000 0.000 0.281 132 E C -2.887 173.682 176.600 -0.051 0.000 0.905 132 E CA -2.177 54.191 56.400 -0.052 0.000 0.778 132 E CB 1.686 31.355 29.700 -0.051 0.000 1.240 132 E HN -0.200 nan 8.360 nan 0.000 0.410 133 P HA 0.116 nan 4.420 nan 0.000 0.268 133 P C 0.815 178.095 177.300 -0.034 0.000 1.205 133 P CA 1.102 64.184 63.100 -0.030 0.000 0.771 133 P CB 0.764 32.453 31.700 -0.018 0.000 0.858 134 G N 1.712 110.491 108.800 -0.035 0.000 2.212 134 G HA2 -0.305 3.656 3.960 0.000 0.000 0.267 134 G HA3 -0.305 3.656 3.960 0.000 0.000 0.267 134 G C 0.863 175.736 174.900 -0.046 0.000 1.002 134 G CA 0.619 45.698 45.100 -0.035 0.000 0.729 134 G HN 0.568 nan 8.290 nan 0.000 0.517 135 K N -1.310 119.054 120.400 -0.060 0.000 2.735 135 K HA 0.213 4.533 4.320 0.000 0.000 0.197 135 K C 0.842 177.387 176.600 -0.091 0.000 1.468 135 K CA 1.053 57.300 56.287 -0.066 0.000 1.109 135 K CB 0.669 33.136 32.500 -0.056 0.000 1.732 135 K HN 0.842 nan 8.250 nan 0.000 0.541 136 S N 0.279 115.914 115.700 -0.108 0.000 2.546 136 S HA 0.733 5.203 4.470 0.000 0.000 0.274 136 S C -0.837 173.658 174.600 -0.175 0.000 1.121 136 S CA -0.657 57.451 58.200 -0.153 0.000 0.887 136 S CB 2.523 65.619 63.200 -0.174 0.000 1.094 136 S HN -0.102 nan 8.310 nan 0.000 0.474 137 V N 1.189 120.969 119.914 -0.223 0.000 3.167 137 V HA 0.467 4.587 4.120 0.000 0.000 0.293 137 V C -1.743 174.226 176.094 -0.209 0.000 1.379 137 V CA -0.841 61.352 62.300 -0.179 0.000 1.019 137 V CB 2.068 33.825 31.823 -0.110 0.000 1.115 137 V HN 1.023 nan 8.190 nan 0.000 0.442 138 W N 1.842 123.116 121.300 -0.043 0.000 2.272 138 W HA 0.546 5.206 4.660 -0.000 0.000 0.318 138 W C 0.295 176.776 176.519 -0.065 0.000 1.255 138 W CA -0.045 57.280 57.345 -0.033 0.000 1.200 138 W CB 1.262 30.706 29.460 -0.027 0.000 1.170 138 W HN 0.416 nan 8.180 nan 0.000 0.549 139 T N 3.206 117.898 114.554 0.231 0.000 2.772 139 T HA 0.330 4.680 4.350 0.000 0.000 0.288 139 T C -0.562 174.147 174.700 0.015 0.000 0.994 139 T CA -0.658 61.451 62.100 0.015 0.000 0.951 139 T CB 0.715 69.532 68.868 -0.086 0.000 0.933 139 T HN 0.053 nan 8.240 nan 0.000 0.447 140 V N 4.210 124.075 119.914 -0.082 0.000 2.348 140 V HA 0.295 4.416 4.120 0.000 0.000 0.270 140 V C -0.619 175.406 176.094 -0.116 0.000 1.037 140 V CA -1.014 61.264 62.300 -0.036 0.000 0.872 140 V CB 0.131 31.932 31.823 -0.038 0.000 1.002 140 V HN 0.837 nan 8.190 nan 0.000 0.464 141 W N 5.640 126.970 121.300 0.051 0.000 2.332 141 W HA 0.580 5.240 4.660 0.001 0.000 0.306 141 W C -0.247 176.292 176.519 0.034 0.000 1.149 141 W CA -0.504 56.869 57.345 0.047 0.000 1.271 141 W CB 1.128 30.617 29.460 0.048 0.000 1.243 141 W HN 0.396 nan 8.180 nan 0.000 0.459 142 L N 5.632 126.990 121.223 0.225 0.000 2.295 142 L HA 0.429 4.769 4.340 0.000 0.000 0.281 142 L C -0.743 176.235 176.870 0.180 0.000 1.018 142 L CA -0.240 54.694 54.840 0.157 0.000 0.841 142 L CB 0.384 42.498 42.059 0.092 0.000 1.218 142 L HN 0.287 nan 8.230 nan 0.000 0.424 143 D N 5.476 125.972 120.400 0.159 0.000 2.349 143 D HA 0.308 4.949 4.640 0.000 0.000 0.232 143 D C -0.762 175.648 176.300 0.183 0.000 1.071 143 D CA -0.184 53.922 54.000 0.177 0.000 0.832 143 D CB 2.357 43.201 40.800 0.073 0.000 1.086 143 D HN 0.249 nan 8.370 nan 0.000 0.504 144 V N 3.327 123.404 119.914 0.271 0.000 2.347 144 V HA 0.186 4.306 4.120 0.000 0.000 0.280 144 V C -0.830 175.502 176.094 0.397 0.000 1.021 144 V CA -0.702 61.745 62.300 0.247 0.000 0.847 144 V CB 0.538 32.447 31.823 0.144 0.000 0.990 144 V HN 0.386 nan 8.190 nan 0.000 0.444 145 Y N 3.453 123.782 120.300 0.047 0.000 2.388 145 Y HA 0.460 5.010 4.550 -0.000 0.000 0.328 145 Y C 0.216 176.147 175.900 0.053 0.000 0.963 145 Y CA -1.131 57.000 58.100 0.051 0.000 1.240 145 Y CB 1.848 40.343 38.460 0.058 0.000 1.118 145 Y HN 0.429 nan 8.280 nan 0.000 0.484 146 V N 6.260 126.238 119.914 0.108 0.000 2.479 146 V HA 0.001 4.121 4.120 0.000 0.000 0.281 146 V C 1.007 177.185 176.094 0.139 0.000 1.031 146 V CA 0.454 62.816 62.300 0.104 0.000 1.038 146 V CB 0.565 32.445 31.823 0.095 0.000 0.981 146 V HN 0.795 nan 8.190 nan 0.000 0.478 147 L N 2.364 123.667 121.223 0.133 0.000 2.470 147 L HA 0.410 4.750 4.340 0.000 0.000 0.219 147 L C 0.293 177.249 176.870 0.143 0.000 1.071 147 L CA 0.512 55.435 54.840 0.137 0.000 0.850 147 L CB 0.351 42.474 42.059 0.106 0.000 1.040 147 L HN 0.586 nan 8.230 nan 0.000 0.475 148 D N -0.991 119.492 120.400 0.138 0.000 2.763 148 D HA 0.142 4.782 4.640 0.000 0.000 0.235 148 D C -1.521 174.879 176.300 0.166 0.000 1.334 148 D CA -0.449 53.639 54.000 0.146 0.000 0.950 148 D CB 1.211 42.064 40.800 0.088 0.000 1.433 148 D HN -0.083 nan 8.370 nan 0.000 0.580 149 Y N 2.461 122.833 120.300 0.120 0.000 2.600 149 Y HA 0.451 5.001 4.550 0.000 0.000 0.351 149 Y C 1.228 177.146 175.900 0.030 0.000 1.042 149 Y CA 0.064 58.219 58.100 0.091 0.000 1.333 149 Y CB 0.832 39.356 38.460 0.106 0.000 1.172 149 Y HN 0.537 nan 8.280 nan 0.000 0.517 150 G N 2.766 111.563 108.800 -0.005 0.000 3.453 150 G HA2 0.438 4.398 3.960 0.000 0.000 0.263 150 G HA3 0.438 4.398 3.960 0.000 0.000 0.263 150 G C 0.299 175.176 174.900 -0.038 0.000 1.060 150 G CA 0.123 45.237 45.100 0.023 0.000 0.793 150 G HN 1.092 nan 8.290 nan 0.000 0.532 151 G N 0.326 109.020 108.800 -0.177 0.000 2.675 151 G HA2 0.181 4.141 3.960 0.000 0.000 0.686 151 G HA3 0.181 4.141 3.960 0.000 0.000 0.686 151 G C -0.062 174.719 174.900 -0.198 0.000 1.215 151 G CA -0.013 45.001 45.100 -0.143 0.000 0.777 151 G HN 1.218 nan 8.290 nan 0.000 0.638 152 N N -1.016 117.590 118.700 -0.157 0.000 2.688 152 N HA -0.171 4.569 4.740 0.000 0.000 0.258 152 N C 1.328 176.745 175.510 -0.155 0.000 1.016 152 N CA 1.578 54.551 53.050 -0.128 0.000 0.747 152 N CB -0.818 37.602 38.487 -0.113 0.000 0.895 152 N HN 1.383 nan 8.380 nan 0.000 0.543 153 V N 0.303 120.068 119.914 -0.248 0.000 2.719 153 V HA -0.138 3.982 4.120 0.000 0.000 0.252 153 V C 2.228 178.264 176.094 -0.096 0.000 1.065 153 V CA 1.360 63.516 62.300 -0.240 0.000 1.086 153 V CB -0.375 31.200 31.823 -0.413 0.000 0.700 153 V HN 0.553 nan 8.190 nan 0.000 0.467 154 L N 0.816 122.003 121.223 -0.060 0.000 2.012 154 L HA -0.184 4.156 4.340 0.000 0.000 0.210 154 L C 2.021 178.900 176.870 0.015 0.000 1.073 154 L CA 2.141 56.972 54.840 -0.014 0.000 0.748 154 L CB -0.918 41.136 42.059 -0.009 0.000 0.891 154 L HN 0.321 nan 8.230 nan 0.000 0.431 155 D N -0.283 120.139 120.400 0.036 0.000 2.144 155 D HA -0.089 4.551 4.640 0.000 0.000 0.200 155 D C 2.215 178.560 176.300 0.074 0.000 0.978 155 D CA 1.425 55.481 54.000 0.094 0.000 0.833 155 D CB -0.308 40.608 40.800 0.193 0.000 0.961 155 D HN 0.469 nan 8.370 nan 0.000 0.470 156 A N 0.332 123.176 122.820 0.040 0.000 1.933 156 A HA -0.172 4.148 4.320 0.000 0.000 0.218 156 A C 2.451 180.043 177.584 0.012 0.000 1.175 156 A CA 1.124 53.171 52.037 0.017 0.000 0.628 156 A CB -0.961 18.032 19.000 -0.012 0.000 0.814 156 A HN 0.338 nan 8.150 nan 0.000 0.444 157 C N -0.909 118.398 119.300 0.012 0.000 2.429 157 C HA -0.086 4.374 4.460 0.000 0.000 0.277 157 C C 3.054 178.066 174.990 0.036 0.000 1.262 157 C CA 1.644 60.677 59.018 0.025 0.000 1.733 157 C CB -1.426 26.327 27.740 0.022 0.000 2.010 157 C HN 0.669 nan 8.230 nan 0.000 0.483 158 T N 1.404 115.982 114.554 0.039 0.000 2.812 158 T HA -0.066 4.284 4.350 0.000 0.000 0.264 158 T C 1.711 176.439 174.700 0.047 0.000 1.042 158 T CA 1.103 63.232 62.100 0.048 0.000 1.140 158 T CB -0.287 68.616 68.868 0.057 0.000 0.870 158 T HN 0.443 nan 8.240 nan 0.000 0.445 159 L N 1.002 122.244 121.223 0.031 0.000 2.012 159 L HA -0.116 4.224 4.340 0.000 0.000 0.210 159 L C 3.090 179.967 176.870 0.012 0.000 1.073 159 L CA 1.443 56.288 54.840 0.009 0.000 0.748 159 L CB -0.726 41.319 42.059 -0.022 0.000 0.891 159 L HN 0.245 nan 8.230 nan 0.000 0.431 160 A N -0.867 121.961 122.820 0.013 0.000 1.933 160 A HA -0.185 4.135 4.320 0.000 0.000 0.218 160 A C 2.506 180.118 177.584 0.047 0.000 1.175 160 A CA 2.019 54.069 52.037 0.021 0.000 0.628 160 A CB -0.596 18.416 19.000 0.020 0.000 0.814 160 A HN 0.378 nan 8.150 nan 0.000 0.444 161 S N -0.472 115.261 115.700 0.054 0.000 2.348 161 S HA -0.141 4.329 4.470 0.000 0.000 0.221 161 S C 1.925 176.573 174.600 0.079 0.000 1.033 161 S CA 1.553 59.792 58.200 0.064 0.000 1.010 161 S CB -0.493 62.742 63.200 0.059 0.000 0.891 161 S HN 0.347 nan 8.310 nan 0.000 0.442 162 V N 1.926 121.898 119.914 0.097 0.000 2.307 162 V HA -0.162 3.958 4.120 0.000 0.000 0.245 162 V C 2.622 178.854 176.094 0.231 0.000 1.045 162 V CA 1.651 64.051 62.300 0.166 0.000 1.024 162 V CB -1.176 30.747 31.823 0.168 0.000 0.651 162 V HN 0.536 nan 8.190 nan 0.000 0.449 163 A N -0.111 122.790 122.820 0.134 0.000 1.933 163 A HA -0.106 4.214 4.320 0.000 0.000 0.218 163 A C 2.364 180.028 177.584 0.133 0.000 1.175 163 A CA 2.072 54.178 52.037 0.117 0.000 0.628 163 A CB -0.628 18.396 19.000 0.040 0.000 0.814 163 A HN 0.571 nan 8.150 nan 0.000 0.444 164 A N -0.428 122.451 122.820 0.099 0.000 1.929 164 A HA 0.111 4.431 4.320 0.000 0.000 0.216 164 A C 2.092 179.709 177.584 0.056 0.000 1.176 164 A CA 1.192 53.273 52.037 0.074 0.000 0.628 164 A CB -0.488 18.549 19.000 0.061 0.000 0.816 164 A HN 0.451 nan 8.150 nan 0.000 0.444 165 L N -2.245 119.008 121.223 0.050 0.000 2.093 165 L HA -0.176 4.164 4.340 0.000 0.000 0.208 165 L C 2.400 179.215 176.870 -0.091 0.000 1.085 165 L CA 1.221 56.038 54.840 -0.038 0.000 0.755 165 L CB -0.568 41.447 42.059 -0.074 0.000 0.904 165 L HN 0.447 nan 8.230 nan 0.000 0.435 166 Y N -0.632 119.654 120.300 -0.025 0.000 2.439 166 Y HA -0.142 4.408 4.550 0.000 0.000 0.292 166 Y C 2.485 178.367 175.900 -0.031 0.000 1.130 166 Y CA 1.158 59.242 58.100 -0.027 0.000 1.254 166 Y CB -0.159 38.296 38.460 -0.008 0.000 1.000 166 Y HN 0.250 nan 8.280 nan 0.000 0.554 167 N N -0.227 118.539 118.700 0.110 0.000 2.463 167 N HA -0.055 4.685 4.740 0.000 0.000 0.181 167 N C -0.298 175.208 175.510 -0.008 0.000 1.078 167 N CA 0.287 53.370 53.050 0.055 0.000 0.902 167 N CB 0.172 38.697 38.487 0.063 0.000 0.970 167 N HN 0.095 nan 8.380 nan 0.000 0.451 168 T N 1.905 116.430 114.554 -0.048 0.000 2.817 168 T HA 0.112 4.462 4.350 0.000 0.000 0.295 168 T C -0.101 174.490 174.700 -0.181 0.000 0.958 168 T CA 0.241 62.276 62.100 -0.108 0.000 1.157 168 T CB 0.839 69.626 68.868 -0.134 0.000 0.898 168 T HN 0.019 nan 8.240 nan 0.000 0.536 169 K N 2.729 122.988 120.400 -0.235 0.000 2.211 169 K HA 0.514 4.834 4.320 0.000 0.000 0.275 169 K C -0.325 175.870 176.600 -0.674 0.000 1.024 169 K CA -0.514 55.546 56.287 -0.379 0.000 0.887 169 K CB 1.263 33.560 32.500 -0.338 0.000 1.084 169 K HN 0.320 nan 8.250 nan 0.000 0.463 170 V N 3.728 123.270 119.914 -0.619 0.000 2.904 170 V HA 0.353 4.473 4.120 0.000 0.000 0.305 170 V C -0.404 175.277 176.094 -0.689 0.000 1.067 170 V CA -0.511 61.370 62.300 -0.698 0.000 1.044 170 V CB 0.471 31.935 31.823 -0.599 0.000 1.050 170 V HN 0.578 nan 8.190 nan 0.000 0.475 171 Y N 0.378 120.616 120.300 -0.103 0.000 2.659 171 Y HA 0.498 5.048 4.550 0.000 0.000 0.333 171 Y C 0.213 176.229 175.900 0.194 0.000 1.064 171 Y CA -1.081 57.056 58.100 0.061 0.000 1.141 171 Y CB 1.345 39.861 38.460 0.094 0.000 1.316 171 Y HN 0.375 nan 8.280 nan 0.000 0.509 172 K N 1.313 121.918 120.400 0.342 0.000 2.258 172 K HA 0.452 4.772 4.320 0.000 0.000 0.284 172 K C -1.358 175.374 176.600 0.220 0.000 1.051 172 K CA -0.331 56.102 56.287 0.243 0.000 0.923 172 K CB 0.601 33.193 32.500 0.153 0.000 1.046 172 K HN 0.462 nan 8.250 nan 0.000 0.474 173 V N 4.834 124.862 119.914 0.189 0.000 2.488 173 V HA 0.066 4.186 4.120 0.000 0.000 0.277 173 V C 0.899 177.021 176.094 0.046 0.000 1.046 173 V CA 0.041 62.379 62.300 0.064 0.000 0.986 173 V CB 0.988 32.791 31.823 -0.034 0.000 0.989 173 V HN 0.994 nan 8.190 nan 0.000 0.475 174 E N 2.773 122.987 120.200 0.024 0.000 2.641 174 E HA 0.221 4.571 4.350 0.000 0.000 0.224 174 E C -0.316 176.286 176.600 0.003 0.000 0.951 174 E CA -0.435 55.977 56.400 0.020 0.000 1.102 174 E CB 0.739 30.456 29.700 0.028 0.000 1.091 174 E HN 0.470 nan 8.360 nan 0.000 0.507 175 Q N 0.558 120.351 119.800 -0.011 0.000 1.984 175 Q HA -0.034 4.306 4.340 0.000 0.000 0.266 175 Q C -0.113 175.875 176.000 -0.020 0.000 0.843 175 Q CA 0.459 56.251 55.803 -0.019 0.000 0.442 175 Q CB -1.665 27.066 28.738 -0.012 0.000 0.671 175 Q HN 0.647 nan 8.270 nan 0.000 0.322 176 I N -2.407 118.146 120.570 -0.029 0.000 6.079 176 I HA 0.529 4.699 4.170 0.000 0.000 0.229 176 I C 1.103 177.195 176.117 -0.042 0.000 0.875 176 I CA 0.053 61.326 61.300 -0.046 0.000 1.748 176 I CB -0.625 37.340 38.000 -0.060 0.000 1.402 176 I HN 0.365 nan 8.210 nan 0.000 0.461 177 S N 0.082 115.752 115.700 -0.050 0.000 3.585 177 S HA -0.089 4.382 4.470 0.000 0.000 0.857 177 S C 0.006 174.600 174.600 -0.010 0.000 1.245 177 S CA 0.176 58.356 58.200 -0.033 0.000 0.772 177 S CB -0.472 62.717 63.200 -0.019 0.000 0.607 177 S HN 0.513 nan 8.310 nan 0.000 0.287 178 V N 4.977 124.900 119.914 0.015 0.000 3.751 178 V HA 0.489 4.610 4.120 0.000 0.000 0.274 178 V C 1.401 177.527 176.094 0.054 0.000 0.960 178 V CA 0.278 62.627 62.300 0.082 0.000 0.960 178 V CB 0.687 32.609 31.823 0.164 0.000 1.244 178 V HN 0.975 nan 8.190 nan 0.000 0.417 179 N N -1.641 117.097 118.700 0.063 0.000 2.829 179 N HA 0.294 5.034 4.740 0.000 0.000 0.198 179 N C 0.439 175.882 175.510 -0.113 0.000 1.697 179 N CA 0.110 53.163 53.050 0.004 0.000 1.137 179 N CB 1.310 39.826 38.487 0.047 0.000 2.368 179 N HN 0.607 nan 8.380 nan 0.000 0.325 180 K N -0.292 120.058 120.400 -0.083 0.000 3.080 180 K HA 0.175 4.495 4.320 0.000 0.000 0.258 180 K C 0.769 177.411 176.600 0.070 0.000 2.628 180 K CA 0.852 57.003 56.287 -0.227 0.000 1.553 180 K CB -1.169 31.177 32.500 -0.256 0.000 2.878 180 K HN 0.282 nan 8.250 nan 0.000 0.454 181 N N 1.537 120.263 118.700 0.043 0.000 2.096 181 N HA -0.158 4.582 4.740 0.000 0.000 0.195 181 N C -0.250 175.323 175.510 0.105 0.000 1.017 181 N CA 1.733 54.824 53.050 0.068 0.000 0.870 181 N CB -0.161 38.349 38.487 0.038 0.000 1.024 181 N HN 0.388 nan 8.380 nan 0.000 0.434 182 E N 0.687 120.961 120.200 0.122 0.000 1.924 182 E HA 0.172 4.522 4.350 0.000 0.000 0.261 182 E C -0.900 175.799 176.600 0.166 0.000 1.088 182 E CA -0.286 56.185 56.400 0.118 0.000 0.909 182 E CB 0.525 30.281 29.700 0.092 0.000 1.112 182 E HN -0.029 nan 8.360 nan 0.000 0.425 183 V N 4.599 124.592 119.914 0.131 0.000 2.421 183 V HA -0.074 4.046 4.120 0.000 0.000 0.271 183 V C 1.379 177.453 176.094 -0.034 0.000 1.031 183 V CA 0.141 62.449 62.300 0.013 0.000 1.032 183 V CB 0.757 32.560 31.823 -0.033 0.000 1.009 183 V HN 0.526 nan 8.190 nan 0.000 0.477 184 V N 4.734 124.609 119.914 -0.065 0.000 2.239 184 V HA 0.268 4.388 4.120 0.000 0.000 0.242 184 V C 1.197 177.243 176.094 -0.079 0.000 1.038 184 V CA 1.894 64.168 62.300 -0.043 0.000 1.002 184 V CB -0.678 31.137 31.823 -0.014 0.000 0.641 184 V HN 1.059 nan 8.190 nan 0.000 0.449 185 G N -1.488 107.226 108.800 -0.143 0.000 2.328 185 G HA2 0.275 4.235 3.960 0.000 0.000 0.295 185 G HA3 0.275 4.235 3.960 0.000 0.000 0.295 185 G C -1.222 173.567 174.900 -0.184 0.000 1.413 185 G CA -0.901 44.119 45.100 -0.134 0.000 0.817 185 G HN 0.107 nan 8.290 nan 0.000 0.546 186 K N -0.823 119.487 120.400 -0.150 0.000 2.229 186 K HA 0.246 4.566 4.320 0.000 0.000 0.250 186 K C 0.086 176.557 176.600 -0.215 0.000 1.016 186 K CA -0.356 55.830 56.287 -0.170 0.000 0.866 186 K CB 0.265 32.694 32.500 -0.117 0.000 1.028 186 K HN 0.208 nan 8.250 nan 0.000 0.514 187 L N 2.487 123.563 121.223 -0.246 0.000 2.439 187 L HA 0.100 4.440 4.340 0.000 0.000 0.269 187 L C -1.874 174.845 176.870 -0.251 0.000 1.179 187 L CA -1.598 53.082 54.840 -0.268 0.000 0.828 187 L CB 0.186 42.077 42.059 -0.280 0.000 1.106 187 L HN 0.478 nan 8.230 nan 0.000 0.467 188 P HA 0.033 nan 4.420 nan 0.000 0.245 188 P C -0.903 176.265 177.300 -0.219 0.000 1.670 188 P CA 0.297 63.292 63.100 -0.175 0.000 1.146 188 P CB -0.396 31.227 31.700 -0.129 0.000 1.954 189 L N 2.913 123.971 121.223 -0.276 0.000 2.280 189 L HA 0.293 4.633 4.340 0.000 0.000 0.287 189 L C 1.593 178.320 176.870 -0.239 0.000 1.023 189 L CA -0.587 54.047 54.840 -0.344 0.000 0.819 189 L CB 0.999 42.644 42.059 -0.691 0.000 1.212 189 L HN -0.018 nan 8.230 nan 0.000 0.420 190 N N 2.331 120.833 118.700 -0.331 0.000 2.135 190 N HA -0.061 4.679 4.740 0.000 0.000 0.186 190 N C -0.624 174.740 175.510 -0.242 0.000 1.027 190 N CA 1.281 54.085 53.050 -0.410 0.000 0.849 190 N CB 0.104 38.104 38.487 -0.812 0.000 1.002 190 N HN 0.560 nan 8.380 nan 0.000 0.425 191 Y N -3.026 117.346 120.300 0.119 0.000 2.702 191 Y HA 0.504 5.054 4.550 0.000 0.000 0.336 191 Y C -2.993 173.045 175.900 0.230 0.000 1.203 191 Y CA -2.499 55.706 58.100 0.175 0.000 1.072 191 Y CB 0.123 38.641 38.460 0.096 0.000 1.327 191 Y HN -0.190 nan 8.280 nan 0.000 0.456 192 P HA 0.372 nan 4.420 nan 0.000 0.274 192 P C -0.954 176.503 177.300 0.262 0.000 1.237 192 P CA -0.235 63.038 63.100 0.288 0.000 0.793 192 P CB 2.186 33.926 31.700 0.066 0.000 0.977 193 V N 1.847 121.882 119.914 0.201 0.000 2.709 193 V HA 0.379 4.500 4.120 0.000 0.000 0.308 193 V C 0.160 176.326 176.094 0.119 0.000 1.062 193 V CA -0.710 61.691 62.300 0.168 0.000 0.901 193 V CB 2.285 34.212 31.823 0.173 0.000 1.003 193 V HN 0.502 nan 8.190 nan 0.000 0.425 194 V N 1.740 121.728 119.914 0.123 0.000 2.864 194 V HA 0.855 4.975 4.120 0.000 0.000 0.314 194 V C -0.325 175.863 176.094 0.156 0.000 1.073 194 V CA -0.400 61.964 62.300 0.108 0.000 0.956 194 V CB 2.118 33.981 31.823 0.068 0.000 1.023 194 V HN 0.775 nan 8.190 nan 0.000 0.435 195 T N 4.560 119.201 114.554 0.144 0.000 2.824 195 T HA 0.783 5.133 4.350 0.000 0.000 0.282 195 T C -0.713 174.131 174.700 0.240 0.000 0.993 195 T CA -0.039 62.162 62.100 0.169 0.000 0.967 195 T CB 1.249 70.179 68.868 0.102 0.000 0.960 195 T HN 0.612 nan 8.240 nan 0.000 0.441 196 I N 2.277 123.032 120.570 0.310 0.000 2.436 196 I HA 0.386 4.556 4.170 0.000 0.000 0.289 196 I C 0.104 176.387 176.117 0.277 0.000 1.010 196 I CA -0.243 61.276 61.300 0.365 0.000 1.098 196 I CB 2.036 40.283 38.000 0.412 0.000 1.266 196 I HN 0.485 nan 8.210 nan 0.000 0.434 197 S N 4.831 120.633 115.700 0.171 0.000 2.437 197 S HA 0.672 5.142 4.470 0.000 0.000 0.305 197 S C -0.384 174.257 174.600 0.068 0.000 1.109 197 S CA -0.638 57.611 58.200 0.082 0.000 1.099 197 S CB 1.466 64.675 63.200 0.016 0.000 1.004 197 S HN 0.291 nan 8.310 nan 0.000 0.475 198 V N 2.795 122.771 119.914 0.104 0.000 2.409 198 V HA 0.713 4.834 4.120 0.000 0.000 0.291 198 V C 0.107 176.240 176.094 0.066 0.000 1.020 198 V CA -0.769 61.587 62.300 0.094 0.000 0.848 198 V CB 1.325 33.246 31.823 0.165 0.000 0.990 198 V HN 0.957 nan 8.190 nan 0.000 0.430 199 A N 4.358 127.207 122.820 0.048 0.000 2.292 199 A HA 0.605 4.926 4.320 0.000 0.000 0.319 199 A C -0.021 177.612 177.584 0.081 0.000 1.206 199 A CA -0.642 51.429 52.037 0.058 0.000 0.835 199 A CB 0.707 19.742 19.000 0.057 0.000 1.164 199 A HN 0.767 nan 8.150 nan 0.000 0.505 200 K N 3.063 123.512 120.400 0.081 0.000 2.273 200 K HA 0.444 4.764 4.320 0.000 0.000 0.287 200 K C -1.318 175.359 176.600 0.129 0.000 1.089 200 K CA -0.101 56.243 56.287 0.095 0.000 0.909 200 K CB 0.270 32.809 32.500 0.065 0.000 1.123 200 K HN 0.428 nan 8.250 nan 0.000 0.473 201 V N 4.856 124.899 119.914 0.214 0.000 2.384 201 V HA 0.076 4.196 4.120 0.000 0.000 0.287 201 V C 0.540 176.845 176.094 0.352 0.000 1.020 201 V CA -0.478 61.993 62.300 0.285 0.000 0.850 201 V CB 0.989 33.072 31.823 0.434 0.000 0.987 201 V HN 1.090 nan 8.190 nan 0.000 0.436 202 D N 3.582 124.112 120.400 0.217 0.000 4.207 202 D HA -0.284 4.357 4.640 0.000 0.000 0.160 202 D C 1.367 177.710 176.300 0.072 0.000 0.724 202 D CA 2.344 56.448 54.000 0.174 0.000 1.104 202 D CB -0.223 40.747 40.800 0.283 0.000 0.509 202 D HN 0.737 nan 8.370 nan 0.000 0.475 203 K N 0.231 120.593 120.400 -0.064 0.000 2.537 203 K HA 0.167 4.487 4.320 0.000 0.000 0.206 203 K C -0.622 175.682 176.600 -0.493 0.000 1.041 203 K CA -0.200 55.897 56.287 -0.316 0.000 1.090 203 K CB 0.405 32.663 32.500 -0.403 0.000 0.833 203 K HN 0.468 nan 8.250 nan 0.000 0.493 204 Y N 0.621 120.963 120.300 0.070 0.000 2.509 204 Y HA 0.483 5.033 4.550 0.000 0.000 0.341 204 Y C -0.041 175.844 175.900 -0.025 0.000 1.038 204 Y CA -1.208 56.883 58.100 -0.016 0.000 1.089 204 Y CB 1.684 40.064 38.460 -0.134 0.000 1.241 204 Y HN -0.183 nan 8.280 nan 0.000 0.468 205 L N 2.596 123.872 121.223 0.089 0.000 2.295 205 L HA 0.687 5.027 4.340 0.000 0.000 0.285 205 L C -0.872 175.989 176.870 -0.015 0.000 1.035 205 L CA -0.896 53.972 54.840 0.047 0.000 0.806 205 L CB 1.510 43.594 42.059 0.041 0.000 1.214 205 L HN 0.377 nan 8.230 nan 0.000 0.426 206 V N 4.341 124.250 119.914 -0.008 0.000 2.525 206 V HA 0.376 4.496 4.120 0.000 0.000 0.299 206 V C -0.257 175.814 176.094 -0.038 0.000 1.034 206 V CA -0.519 61.746 62.300 -0.059 0.000 0.863 206 V CB 2.531 34.327 31.823 -0.043 0.000 0.999 206 V HN 0.412 nan 8.190 nan 0.000 0.423 207 V N 5.259 125.134 119.914 -0.065 0.000 2.607 207 V HA 0.329 4.449 4.120 0.000 0.000 0.289 207 V C 0.404 176.353 176.094 -0.242 0.000 1.053 207 V CA 0.067 62.308 62.300 -0.098 0.000 0.996 207 V CB 1.301 33.100 31.823 -0.040 0.000 0.995 207 V HN 1.136 nan 8.190 nan 0.000 0.476 208 D N 3.640 123.809 120.400 -0.386 0.000 3.082 208 D HA -0.118 4.522 4.640 0.000 0.000 0.234 208 D C -2.345 173.811 176.300 -0.240 0.000 1.159 208 D CA -0.007 53.680 54.000 -0.522 0.000 0.875 208 D CB -0.032 40.126 40.800 -1.072 0.000 0.946 208 D HN 0.388 nan 8.370 nan 0.000 0.411 209 P HA 0.163 nan 4.420 nan 0.000 0.276 209 P C -0.042 177.232 177.300 -0.044 0.000 1.230 209 P CA -0.229 62.843 63.100 -0.047 0.000 0.776 209 P CB 0.869 32.566 31.700 -0.005 0.000 0.888 210 D N 2.663 123.055 120.400 -0.014 0.000 2.478 210 D HA 0.020 4.660 4.640 0.000 0.000 0.274 210 D C 1.288 177.600 176.300 0.021 0.000 1.234 210 D CA -0.581 53.415 54.000 -0.006 0.000 1.069 210 D CB -0.156 40.647 40.800 0.005 0.000 1.113 210 D HN 0.079 nan 8.370 nan 0.000 0.571 211 L N -0.079 121.166 121.223 0.037 0.000 2.017 211 L HA -0.131 4.209 4.340 0.000 0.000 0.208 211 L C 1.511 178.408 176.870 0.045 0.000 1.073 211 L CA 1.970 56.848 54.840 0.063 0.000 0.745 211 L CB -0.828 41.284 42.059 0.088 0.000 0.894 211 L HN 0.345 nan 8.230 nan 0.000 0.432 212 D N -0.557 119.864 120.400 0.034 0.000 2.144 212 D HA -0.181 4.459 4.640 0.000 0.000 0.199 212 D C 2.104 178.411 176.300 0.011 0.000 0.984 212 D CA 1.333 55.343 54.000 0.017 0.000 0.834 212 D CB 0.046 40.849 40.800 0.004 0.000 0.955 212 D HN 0.511 nan 8.370 nan 0.000 0.465 213 E N 0.541 120.757 120.200 0.027 0.000 2.107 213 E HA -0.089 4.261 4.350 0.000 0.000 0.191 213 E C 1.935 178.566 176.600 0.051 0.000 0.982 213 E CA 0.515 56.945 56.400 0.050 0.000 0.809 213 E CB 0.050 29.809 29.700 0.097 0.000 0.756 213 E HN 0.351 nan 8.360 nan 0.000 0.459 214 E N 0.389 120.616 120.200 0.045 0.000 2.204 214 E HA -0.129 4.221 4.350 0.000 0.000 0.194 214 E C 2.095 178.715 176.600 0.035 0.000 0.989 214 E CA 1.225 57.653 56.400 0.046 0.000 0.824 214 E CB 0.049 29.787 29.700 0.063 0.000 0.756 214 E HN 0.202 nan 8.360 nan 0.000 0.477 215 S N 0.761 116.476 115.700 0.024 0.000 2.489 215 S HA -0.061 4.409 4.470 0.000 0.000 0.228 215 S C 1.946 176.552 174.600 0.011 0.000 0.995 215 S CA 0.566 58.774 58.200 0.013 0.000 0.934 215 S CB -0.405 62.801 63.200 0.010 0.000 0.771 215 S HN 0.417 nan 8.310 nan 0.000 0.522 216 I N -0.982 119.595 120.570 0.012 0.000 4.082 216 I HA 0.396 4.566 4.170 0.000 0.000 0.337 216 I C 0.654 176.789 176.117 0.029 0.000 1.352 216 I CA -0.831 60.474 61.300 0.007 0.000 1.097 216 I CB -0.118 37.870 38.000 -0.022 0.000 1.048 216 I HN 0.205 nan 8.210 nan 0.000 0.393 217 M N 0.400 120.027 119.600 0.044 0.000 2.240 217 M HA 0.305 4.785 4.480 0.000 0.000 0.333 217 M C 0.019 176.347 176.300 0.047 0.000 1.110 217 M CA 0.260 55.598 55.300 0.063 0.000 1.173 217 M CB 0.689 33.329 32.600 0.068 0.000 1.458 217 M HN -0.071 nan 8.290 nan 0.000 0.458 218 D N 1.486 121.917 120.400 0.052 0.000 2.110 218 D HA 0.213 4.853 4.640 0.000 0.000 0.202 218 D C 0.471 176.788 176.300 0.029 0.000 0.975 218 D CA 1.494 55.516 54.000 0.037 0.000 0.839 218 D CB 0.164 40.986 40.800 0.037 0.000 0.996 218 D HN 0.738 nan 8.370 nan 0.000 0.464 219 A N -0.261 122.579 122.820 0.033 0.000 2.599 219 A HA 0.553 4.873 4.320 0.000 0.000 0.290 219 A C -1.437 176.162 177.584 0.025 0.000 1.101 219 A CA -0.794 51.256 52.037 0.022 0.000 0.674 219 A CB 1.723 20.731 19.000 0.013 0.000 1.277 219 A HN 0.063 nan 8.150 nan 0.000 0.419 220 K N 0.286 120.692 120.400 0.009 0.000 2.426 220 K HA 0.842 5.162 4.320 0.000 0.000 0.251 220 K C -1.570 175.008 176.600 -0.037 0.000 0.941 220 K CA -0.541 55.747 56.287 0.003 0.000 0.808 220 K CB 2.241 34.745 32.500 0.006 0.000 1.265 220 K HN 0.795 nan 8.250 nan 0.000 0.432 221 I N 1.529 122.067 120.570 -0.054 0.000 2.509 221 I HA 0.337 4.507 4.170 0.000 0.000 0.293 221 I C -1.377 174.580 176.117 -0.267 0.000 1.020 221 I CA -0.522 60.663 61.300 -0.190 0.000 1.088 221 I CB 2.250 40.124 38.000 -0.209 0.000 1.267 221 I HN 0.794 nan 8.210 nan 0.000 0.430 222 S N 6.903 122.373 115.700 -0.383 0.000 2.478 222 S HA 0.587 5.057 4.470 0.000 0.000 0.312 222 S C -0.944 173.397 174.600 -0.433 0.000 1.094 222 S CA -0.321 57.723 58.200 -0.261 0.000 1.081 222 S CB 0.848 63.979 63.200 -0.116 0.000 1.007 222 S HN 0.381 nan 8.310 nan 0.000 0.475 223 F N 1.515 121.472 119.950 0.011 0.000 2.444 223 F HA 0.438 4.965 4.527 0.000 0.000 0.342 223 F C 0.737 176.436 175.800 -0.169 0.000 1.121 223 F CA -0.569 57.363 58.000 -0.115 0.000 0.997 223 F CB 1.650 40.611 39.000 -0.066 0.000 1.130 223 F HN 0.340 nan 8.300 nan 0.000 0.454 224 S N 3.082 118.698 115.700 -0.139 0.000 2.442 224 S HA 0.574 5.044 4.470 0.000 0.000 0.297 224 S C -1.270 173.163 174.600 -0.278 0.000 1.131 224 S CA -0.542 57.597 58.200 -0.100 0.000 1.092 224 S CB 0.449 63.626 63.200 -0.038 0.000 0.998 224 S HN 0.411 nan 8.310 nan 0.000 0.478 225 Y N 0.891 121.239 120.300 0.080 0.000 2.462 225 Y HA 0.443 4.993 4.550 0.000 0.000 0.346 225 Y C 1.036 176.946 175.900 0.016 0.000 0.976 225 Y CA -0.973 57.151 58.100 0.039 0.000 1.044 225 Y CB 1.545 40.017 38.460 0.020 0.000 1.230 225 Y HN 0.632 nan 8.280 nan 0.000 0.455 226 T N -0.929 113.699 114.554 0.123 0.000 2.847 226 T HA 0.235 4.585 4.350 0.000 0.000 0.279 226 T C -1.914 172.745 174.700 -0.068 0.000 0.984 226 T CA -2.029 60.049 62.100 -0.037 0.000 0.988 226 T CB 1.441 70.158 68.868 -0.252 0.000 1.040 226 T HN 0.387 nan 8.240 nan 0.000 0.528 227 P HA -0.097 nan 4.420 nan 0.000 0.218 227 P C 0.833 178.066 177.300 -0.111 0.000 1.148 227 P CA 1.116 64.149 63.100 -0.112 0.000 0.822 227 P CB -0.169 31.466 31.700 -0.109 0.000 0.784 228 D N 0.190 120.497 120.400 -0.155 0.000 2.346 228 D HA -0.034 4.606 4.640 0.000 0.000 0.248 228 D C 0.486 176.757 176.300 -0.050 0.000 1.173 228 D CA -0.314 53.626 54.000 -0.101 0.000 0.878 228 D CB -0.653 40.078 40.800 -0.114 0.000 0.919 228 D HN -0.042 nan 8.370 nan 0.000 0.513 229 L N -0.545 120.662 121.223 -0.027 0.000 3.781 229 L HA -0.253 4.087 4.340 0.000 0.000 0.426 229 L C 0.262 177.215 176.870 0.139 0.000 1.197 229 L CA 0.921 55.777 54.840 0.026 0.000 0.907 229 L CB -1.903 40.116 42.059 -0.067 0.000 1.812 229 L HN 0.214 nan 8.230 nan 0.000 0.956 230 K N 0.348 120.820 120.400 0.121 0.000 2.183 230 K HA 0.563 4.884 4.320 0.000 0.000 0.274 230 K C 0.323 176.983 176.600 0.101 0.000 1.009 230 K CA -0.748 55.596 56.287 0.095 0.000 0.888 230 K CB 0.698 33.210 32.500 0.019 0.000 1.078 230 K HN 0.193 nan 8.250 nan 0.000 0.459 231 I N 4.254 124.842 120.570 0.030 0.000 2.533 231 I HA -0.045 4.125 4.170 0.000 0.000 0.284 231 I C 0.712 176.779 176.117 -0.084 0.000 1.109 231 I CA -0.045 61.158 61.300 -0.162 0.000 1.412 231 I CB 1.079 39.006 38.000 -0.122 0.000 1.396 231 I HN 0.441 nan 8.210 nan 0.000 0.543 232 V N 5.012 124.861 119.914 -0.108 0.000 3.382 232 V HA 0.471 4.592 4.120 0.000 0.000 0.296 232 V C 0.354 176.428 176.094 -0.035 0.000 1.529 232 V CA 0.407 62.687 62.300 -0.033 0.000 1.048 232 V CB 0.816 32.648 31.823 0.015 0.000 0.878 232 V HN 0.941 nan 8.190 nan 0.000 0.442 233 G N 0.629 109.388 108.800 -0.069 0.000 2.657 233 G HA2 0.539 4.499 3.960 0.000 0.000 0.303 233 G HA3 0.539 4.499 3.960 0.000 0.000 0.303 233 G C -1.618 173.225 174.900 -0.096 0.000 1.457 233 G CA -0.424 44.640 45.100 -0.061 0.000 0.982 233 G HN 0.074 nan 8.290 nan 0.000 0.583 234 I N 0.677 121.180 120.570 -0.111 0.000 2.582 234 I HA 0.605 4.775 4.170 0.000 0.000 0.292 234 I C -0.580 175.420 176.117 -0.195 0.000 1.066 234 I CA -0.895 60.269 61.300 -0.225 0.000 1.053 234 I CB 2.672 40.544 38.000 -0.214 0.000 1.241 234 I HN 0.468 nan 8.210 nan 0.000 0.421 235 Q N 5.417 125.069 119.800 -0.247 0.000 2.271 235 Q HA 0.380 4.720 4.340 0.000 0.000 0.268 235 Q C -1.392 174.498 176.000 -0.182 0.000 1.021 235 Q CA -0.727 54.977 55.803 -0.165 0.000 0.802 235 Q CB 2.246 30.919 28.738 -0.108 0.000 1.282 235 Q HN 0.527 nan 8.270 nan 0.000 0.431 236 K N 1.948 122.270 120.400 -0.131 0.000 2.130 236 K HA 0.753 5.073 4.320 0.000 0.000 0.268 236 K C -1.055 175.508 176.600 -0.062 0.000 0.983 236 K CA -0.315 55.911 56.287 -0.102 0.000 0.893 236 K CB 1.112 33.566 32.500 -0.077 0.000 1.066 236 K HN 0.711 nan 8.250 nan 0.000 0.450 237 S N 0.487 116.160 115.700 -0.044 0.000 2.564 237 S HA 0.833 5.303 4.470 0.000 0.000 0.274 237 S C -1.048 173.547 174.600 -0.008 0.000 1.124 237 S CA -0.155 58.032 58.200 -0.022 0.000 0.869 237 S CB 1.836 65.026 63.200 -0.016 0.000 1.105 237 S HN 1.069 nan 8.310 nan 0.000 0.472 238 G N 1.676 110.475 108.800 -0.001 0.000 2.515 238 G HA2 -0.035 3.925 3.960 0.000 0.000 0.686 238 G HA3 -0.035 3.925 3.960 0.000 0.000 0.686 238 G C -0.049 174.853 174.900 0.003 0.000 1.274 238 G CA -0.714 44.389 45.100 0.005 0.000 0.874 238 G HN 0.494 nan 8.290 nan 0.000 0.631 239 K N 0.125 120.529 120.400 0.006 0.000 2.057 239 K HA -0.005 4.315 4.320 0.000 0.000 0.206 239 K C 1.944 178.547 176.600 0.006 0.000 1.050 239 K CA 1.447 57.737 56.287 0.005 0.000 0.935 239 K CB -0.433 32.071 32.500 0.006 0.000 0.715 239 K HN 0.850 nan 8.250 nan 0.000 0.439 240 G N 0.847 109.652 108.800 0.009 0.000 2.508 240 G HA2 0.251 4.211 3.960 0.000 0.000 0.278 240 G HA3 0.251 4.211 3.960 0.000 0.000 0.278 240 G C -0.324 174.581 174.900 0.009 0.000 1.389 240 G CA -0.257 44.849 45.100 0.010 0.000 1.050 240 G HN 0.304 nan 8.290 nan 0.000 0.522 241 S N -1.853 113.853 115.700 0.010 0.000 2.667 241 S HA 0.792 5.262 4.470 0.000 0.000 0.292 241 S C -0.567 174.042 174.600 0.014 0.000 1.126 241 S CA -0.840 57.366 58.200 0.009 0.000 0.881 241 S CB 1.955 65.159 63.200 0.007 0.000 1.132 241 S HN 0.506 nan 8.310 nan 0.000 0.492 242 M N 2.025 121.634 119.600 0.015 0.000 2.591 242 M HA 0.500 4.980 4.480 0.000 0.000 0.306 242 M C 0.040 176.351 176.300 0.019 0.000 1.190 242 M CA -0.739 54.573 55.300 0.021 0.000 0.889 242 M CB 2.510 35.129 32.600 0.031 0.000 1.728 242 M HN 0.933 nan 8.290 nan 0.000 0.458 243 S N 0.878 116.589 115.700 0.018 0.000 2.645 243 S HA 0.386 4.856 4.470 0.000 0.000 0.266 243 S C 0.848 175.462 174.600 0.024 0.000 1.258 243 S CA -0.664 57.545 58.200 0.015 0.000 0.990 243 S CB 0.557 63.762 63.200 0.008 0.000 0.967 243 S HN 0.722 nan 8.310 nan 0.000 0.556 244 L N 0.739 121.974 121.223 0.021 0.000 2.079 244 L HA -0.158 4.182 4.340 0.000 0.000 0.210 244 L C 2.808 179.696 176.870 0.030 0.000 1.081 244 L CA 1.401 56.257 54.840 0.027 0.000 0.752 244 L CB -0.716 41.355 42.059 0.020 0.000 0.896 244 L HN 0.658 nan 8.230 nan 0.000 0.433 245 Q N -0.362 119.450 119.800 0.020 0.000 2.172 245 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 245 Q C 1.898 177.913 176.000 0.024 0.000 0.964 245 Q CA 1.181 56.993 55.803 0.017 0.000 0.855 245 Q CB -0.231 28.510 28.738 0.006 0.000 0.918 245 Q HN 0.395 nan 8.270 nan 0.000 0.444 246 D N 0.162 120.579 120.400 0.029 0.000 2.123 246 D HA -0.147 4.493 4.640 0.000 0.000 0.196 246 D C 1.787 178.133 176.300 0.077 0.000 0.992 246 D CA 1.065 55.090 54.000 0.042 0.000 0.833 246 D CB -0.077 40.746 40.800 0.037 0.000 0.954 246 D HN 0.273 nan 8.370 nan 0.000 0.455 247 I N 0.884 121.508 120.570 0.091 0.000 2.233 247 I HA -0.195 3.975 4.170 0.000 0.000 0.243 247 I C 2.297 178.497 176.117 0.139 0.000 1.093 247 I CA 0.900 62.295 61.300 0.159 0.000 1.380 247 I CB -0.153 37.932 38.000 0.142 0.000 1.067 247 I HN -0.050 nan 8.210 nan 0.000 0.413 248 D N 0.713 121.156 120.400 0.072 0.000 2.126 248 D HA -0.303 4.337 4.640 0.000 0.000 0.190 248 D C 2.061 178.358 176.300 -0.005 0.000 1.001 248 D CA 1.794 55.810 54.000 0.027 0.000 0.841 248 D CB -0.029 40.782 40.800 0.017 0.000 0.949 248 D HN 0.393 nan 8.370 nan 0.000 0.446 249 Q N -0.337 119.468 119.800 0.010 0.000 2.245 249 Q HA -0.039 4.301 4.340 0.000 0.000 0.201 249 Q C 2.086 178.084 176.000 -0.002 0.000 0.955 249 Q CA 0.887 56.688 55.803 -0.004 0.000 0.870 249 Q CB 0.013 28.753 28.738 0.004 0.000 0.945 249 Q HN 0.294 nan 8.270 nan 0.000 0.461 250 A N 1.339 124.190 122.820 0.052 0.000 1.933 250 A HA -0.245 4.075 4.320 0.000 0.000 0.218 250 A C 1.793 179.360 177.584 -0.028 0.000 1.175 250 A CA 1.860 53.972 52.037 0.125 0.000 0.628 250 A CB -0.531 18.648 19.000 0.299 0.000 0.814 250 A HN 0.583 nan 8.150 nan 0.000 0.444 251 E N 0.128 120.129 120.200 -0.333 0.000 2.152 251 E HA -0.143 4.207 4.350 0.000 0.000 0.192 251 E C 1.649 178.028 176.600 -0.368 0.000 0.983 251 E CA 1.445 57.303 56.400 -0.904 0.000 0.818 251 E CB -0.376 28.744 29.700 -0.967 0.000 0.758 251 E HN 0.472 nan 8.360 nan 0.000 0.467 252 N N 0.122 118.707 118.700 -0.193 0.000 2.058 252 N HA -0.096 4.644 4.740 0.000 0.000 0.191 252 N C 1.606 177.054 175.510 -0.103 0.000 1.037 252 N CA 2.196 55.173 53.050 -0.121 0.000 0.848 252 N CB -0.557 37.884 38.487 -0.075 0.000 1.021 252 N HN 0.335 nan 8.380 nan 0.000 0.422 253 T N 0.744 115.258 114.554 -0.066 0.000 2.833 253 T HA -0.012 4.338 4.350 0.000 0.000 0.269 253 T C 1.917 176.610 174.700 -0.011 0.000 1.054 253 T CA 1.174 63.257 62.100 -0.028 0.000 1.135 253 T CB -0.202 68.669 68.868 0.006 0.000 0.869 253 T HN 0.304 nan 8.240 nan 0.000 0.466 254 A N 1.640 124.455 122.820 -0.008 0.000 1.929 254 A HA 0.025 4.345 4.320 0.000 0.000 0.216 254 A C 2.314 179.837 177.584 -0.101 0.000 1.176 254 A CA 1.418 53.506 52.037 0.085 0.000 0.628 254 A CB -0.489 18.669 19.000 0.263 0.000 0.816 254 A HN 0.407 nan 8.150 nan 0.000 0.444 255 R N 0.469 120.804 120.500 -0.275 0.000 2.090 255 R HA -0.113 4.228 4.340 0.000 0.000 0.228 255 R C 2.406 178.486 176.300 -0.367 0.000 1.110 255 R CA 1.867 57.605 56.100 -0.604 0.000 0.973 255 R CB -0.298 29.745 30.300 -0.427 0.000 0.869 255 R HN 0.614 nan 8.270 nan 0.000 0.440 256 S N -0.854 114.726 115.700 -0.200 0.000 2.399 256 S HA -0.114 4.356 4.470 0.000 0.000 0.231 256 S C 1.711 176.244 174.600 -0.112 0.000 1.022 256 S CA 1.621 59.741 58.200 -0.133 0.000 0.983 256 S CB -0.413 62.738 63.200 -0.082 0.000 0.803 256 S HN 0.385 nan 8.310 nan 0.000 0.480 257 T N 2.064 116.566 114.554 -0.086 0.000 2.985 257 T HA 0.330 4.681 4.350 0.000 0.000 0.266 257 T C 2.137 176.781 174.700 -0.094 0.000 1.076 257 T CA 0.808 62.889 62.100 -0.032 0.000 1.135 257 T CB -0.533 68.393 68.868 0.096 0.000 0.890 257 T HN 0.598 nan 8.240 nan 0.000 0.480 258 A N 1.311 124.025 122.820 -0.178 0.000 1.972 258 A HA -0.012 4.308 4.320 0.000 0.000 0.219 258 A C 2.494 179.977 177.584 -0.167 0.000 1.169 258 A CA 1.083 52.997 52.037 -0.205 0.000 0.635 258 A CB -0.892 17.823 19.000 -0.475 0.000 0.810 258 A HN 0.376 nan 8.150 nan 0.000 0.446 259 V N -0.240 119.574 119.914 -0.166 0.000 2.307 259 V HA -0.219 3.901 4.120 0.000 0.000 0.245 259 V C 2.443 178.479 176.094 -0.097 0.000 1.045 259 V CA 2.318 64.545 62.300 -0.121 0.000 1.024 259 V CB -0.651 31.105 31.823 -0.112 0.000 0.651 259 V HN 0.440 nan 8.190 nan 0.000 0.449 260 K N -0.009 120.334 120.400 -0.094 0.000 2.097 260 K HA -0.122 4.198 4.320 0.000 0.000 0.206 260 K C 1.897 178.431 176.600 -0.110 0.000 1.049 260 K CA 1.185 57.422 56.287 -0.084 0.000 0.933 260 K CB -0.541 31.921 32.500 -0.064 0.000 0.717 260 K HN 0.280 nan 8.250 nan 0.000 0.442 261 L N 0.265 121.396 121.223 -0.153 0.000 2.095 261 L HA 0.015 4.355 4.340 0.000 0.000 0.204 261 L C 1.681 178.477 176.870 -0.125 0.000 1.080 261 L CA 1.373 56.091 54.840 -0.204 0.000 0.759 261 L CB -0.220 41.656 42.059 -0.305 0.000 0.914 261 L HN 0.123 nan 8.230 nan 0.000 0.439 262 L N -0.812 120.355 121.223 -0.093 0.000 2.191 262 L HA -0.199 4.141 4.340 0.000 0.000 0.212 262 L C 2.316 179.152 176.870 -0.057 0.000 1.103 262 L CA 1.173 55.976 54.840 -0.061 0.000 0.769 262 L CB -0.256 41.773 42.059 -0.049 0.000 0.908 262 L HN 0.341 nan 8.230 nan 0.000 0.438 263 E N -0.645 119.519 120.200 -0.060 0.000 2.170 263 E HA -0.212 4.138 4.350 0.000 0.000 0.191 263 E C 1.979 178.555 176.600 -0.041 0.000 0.981 263 E CA 0.612 56.981 56.400 -0.051 0.000 0.830 263 E CB 0.202 29.871 29.700 -0.051 0.000 0.775 263 E HN 0.373 nan 8.360 nan 0.000 0.470 264 E N 0.493 120.673 120.200 -0.034 0.000 2.106 264 E HA -0.183 4.167 4.350 0.000 0.000 0.192 264 E C 1.956 178.616 176.600 0.100 0.000 0.984 264 E CA 0.552 56.962 56.400 0.017 0.000 0.806 264 E CB 0.042 29.749 29.700 0.012 0.000 0.750 264 E HN 0.124 nan 8.360 nan 0.000 0.458 265 L N 1.202 122.439 121.223 0.024 0.000 2.046 265 L HA -0.144 4.196 4.340 0.000 0.000 0.208 265 L C 1.921 178.788 176.870 -0.004 0.000 1.077 265 L CA 1.885 56.734 54.840 0.015 0.000 0.747 265 L CB -0.254 41.779 42.059 -0.044 0.000 0.896 265 L HN -0.025 nan 8.230 nan 0.000 0.432 266 K N -0.428 119.944 120.400 -0.046 0.000 2.057 266 K HA -0.224 4.096 4.320 0.000 0.000 0.207 266 K C 2.193 178.752 176.600 -0.068 0.000 1.049 266 K CA 1.600 57.839 56.287 -0.081 0.000 0.931 266 K CB -0.242 32.214 32.500 -0.074 0.000 0.714 266 K HN 0.299 nan 8.250 nan 0.000 0.440 267 K N 0.674 121.035 120.400 -0.064 0.000 2.103 267 K HA -0.216 4.104 4.320 0.000 0.000 0.207 267 K C 1.519 178.033 176.600 -0.143 0.000 1.048 267 K CA 1.741 57.958 56.287 -0.115 0.000 0.930 267 K CB -0.119 32.285 32.500 -0.161 0.000 0.716 267 K HN 0.298 nan 8.250 nan 0.000 0.444 268 H N -0.725 118.309 119.070 -0.061 0.000 2.559 268 H HA -0.020 4.536 4.556 0.000 0.000 0.273 268 H C 0.806 176.100 175.328 -0.057 0.000 1.000 268 H CA 1.296 57.314 56.048 -0.050 0.000 1.195 268 H CB 0.279 30.013 29.762 -0.047 0.000 1.368 268 H HN 0.280 nan 8.280 nan 0.000 0.592 269 L N -5.122 116.102 121.223 0.002 0.000 3.515 269 L HA 0.537 4.877 4.340 0.000 0.000 0.322 269 L C 0.680 177.505 176.870 -0.076 0.000 1.225 269 L CA 0.330 55.142 54.840 -0.047 0.000 1.104 269 L CB 0.598 42.587 42.059 -0.117 0.000 1.506 269 L HN 0.097 nan 8.230 nan 0.000 0.624 270 G N 0.000 108.757 108.800 -0.072 0.000 5.446 270 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 270 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 270 G CA 0.000 45.066 45.100 -0.058 0.000 0.502 270 G HN 0.000 nan 8.290 nan 0.000 0.925