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 1hr0_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 L N 2.448 123.665 121.223 -0.011 0.000 2.466 2 L HA 0.197 4.537 4.340 -0.000 0.000 0.248 2 L C 1.257 178.118 176.870 -0.015 0.000 1.240 2 L CA 0.339 55.171 54.840 -0.013 0.000 1.180 2 L CB 0.242 42.291 42.059 -0.016 0.000 1.413 2 L HN 1.071 nan 8.230 nan 0.000 0.406 3 T N 0.819 115.365 114.554 -0.014 0.000 2.684 3 T HA -0.305 4.045 4.350 -0.000 0.000 0.259 3 T C 0.639 175.330 174.700 -0.015 0.000 1.086 3 T CA 2.367 64.458 62.100 -0.015 0.000 1.155 3 T CB -0.042 68.817 68.868 -0.015 0.000 0.848 3 T HN 0.634 nan 8.240 nan 0.000 0.464 4 D N -0.254 120.138 120.400 -0.015 0.000 2.402 4 D HA 0.410 5.050 4.640 -0.000 0.000 0.252 4 D C -2.094 174.203 176.300 -0.005 0.000 1.294 4 D CA -2.150 51.845 54.000 -0.010 0.000 0.948 4 D CB 1.734 42.527 40.800 -0.012 0.000 1.202 4 D HN 0.038 nan 8.370 nan 0.000 0.561 5 P HA -0.132 nan 4.420 nan 0.000 0.215 5 P C 1.591 178.896 177.300 0.009 0.000 1.157 5 P CA 0.630 63.732 63.100 0.004 0.000 0.874 5 P CB 0.270 31.981 31.700 0.019 0.000 0.790 6 I N -0.643 119.957 120.570 0.050 0.000 2.286 6 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 6 I C 2.186 178.291 176.117 -0.020 0.000 1.115 6 I CA 1.465 62.786 61.300 0.034 0.000 1.392 6 I CB -2.044 36.031 38.000 0.124 0.000 1.065 6 I HN -0.091 nan 8.210 nan 0.000 0.418 7 A N 0.714 123.524 122.820 -0.017 0.000 1.872 7 A HA -0.246 4.074 4.320 -0.000 0.000 0.214 7 A C 2.138 179.691 177.584 -0.052 0.000 1.187 7 A CA 1.801 53.812 52.037 -0.043 0.000 0.614 7 A CB -0.925 18.053 19.000 -0.037 0.000 0.826 7 A HN 0.393 nan 8.150 nan 0.000 0.442 8 D N -0.828 119.549 120.400 -0.039 0.000 2.203 8 D HA -0.237 4.402 4.640 -0.000 0.000 0.199 8 D C 1.838 178.108 176.300 -0.050 0.000 0.997 8 D CA 1.935 55.912 54.000 -0.040 0.000 0.863 8 D CB -0.149 40.633 40.800 -0.030 0.000 0.928 8 D HN 0.498 nan 8.370 nan 0.000 0.458 9 M N -0.666 118.899 119.600 -0.059 0.000 2.115 9 M HA -0.047 4.433 4.480 -0.000 0.000 0.261 9 M C 2.003 178.248 176.300 -0.091 0.000 1.079 9 M CA 1.000 56.256 55.300 -0.074 0.000 1.143 9 M CB -0.072 32.474 32.600 -0.090 0.000 1.332 9 M HN 0.068 nan 8.290 nan 0.000 0.421 10 L N -0.206 120.954 121.223 -0.105 0.000 2.081 10 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 10 L C 2.332 179.124 176.870 -0.131 0.000 1.080 10 L CA 1.777 56.538 54.840 -0.132 0.000 0.754 10 L CB -1.415 40.557 42.059 -0.145 0.000 0.893 10 L HN 0.399 nan 8.230 nan 0.000 0.433 11 T N -0.786 113.703 114.554 -0.108 0.000 2.737 11 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 11 T C 2.027 176.674 174.700 -0.087 0.000 1.038 11 T CA 1.141 63.181 62.100 -0.100 0.000 1.144 11 T CB -0.160 68.660 68.868 -0.079 0.000 0.866 11 T HN 0.288 nan 8.240 nan 0.000 0.434 12 R N 0.483 120.942 120.500 -0.070 0.000 2.094 12 R HA -0.071 4.269 4.340 -0.000 0.000 0.239 12 R C 2.463 178.722 176.300 -0.068 0.000 1.137 12 R CA 1.551 57.618 56.100 -0.055 0.000 0.943 12 R CB -0.706 29.572 30.300 -0.038 0.000 0.850 12 R HN 0.402 nan 8.270 nan 0.000 0.433 13 I N 0.218 120.738 120.570 -0.083 0.000 2.127 13 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 13 I C 2.860 178.909 176.117 -0.113 0.000 1.075 13 I CA 1.402 62.645 61.300 -0.095 0.000 1.334 13 I CB -0.392 37.540 38.000 -0.113 0.000 1.040 13 I HN 0.202 nan 8.210 nan 0.000 0.405 14 R N 1.041 121.459 120.500 -0.136 0.000 2.096 14 R HA -0.214 4.126 4.340 -0.000 0.000 0.240 14 R C 2.201 178.424 176.300 -0.127 0.000 1.139 14 R CA 2.073 58.080 56.100 -0.156 0.000 0.952 14 R CB -0.201 29.993 30.300 -0.176 0.000 0.854 14 R HN 0.375 nan 8.270 nan 0.000 0.436 15 N N 0.414 119.053 118.700 -0.101 0.000 2.058 15 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 15 N C 1.642 177.107 175.510 -0.074 0.000 1.037 15 N CA 1.653 54.654 53.050 -0.082 0.000 0.848 15 N CB -0.570 37.880 38.487 -0.062 0.000 1.021 15 N HN 0.328 nan 8.380 nan 0.000 0.422 16 A N 0.733 123.518 122.820 -0.058 0.000 1.851 16 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 16 A C 2.405 179.973 177.584 -0.027 0.000 1.195 16 A CA 2.856 54.874 52.037 -0.031 0.000 0.622 16 A CB -1.504 17.487 19.000 -0.016 0.000 0.831 16 A HN 0.540 nan 8.150 nan 0.000 0.444 17 T N -2.365 112.166 114.554 -0.038 0.000 2.737 17 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 17 T C 1.872 176.437 174.700 -0.225 0.000 1.040 17 T CA 1.668 63.759 62.100 -0.015 0.000 1.142 17 T CB -0.351 68.451 68.868 -0.109 0.000 0.861 17 T HN 0.307 nan 8.240 nan 0.000 0.456 18 R N 1.258 121.622 120.500 -0.226 0.000 2.152 18 R HA 0.074 4.414 4.340 -0.000 0.000 0.232 18 R C 2.226 178.322 176.300 -0.340 0.000 1.117 18 R CA 1.066 56.992 56.100 -0.290 0.000 0.981 18 R CB -0.740 29.464 30.300 -0.160 0.000 0.870 18 R HN 0.657 nan 8.270 nan 0.000 0.451 19 V N -4.480 115.302 119.914 -0.219 0.000 3.214 19 V HA 0.247 4.367 4.120 -0.000 0.000 0.330 19 V C -0.450 175.662 176.094 0.029 0.000 1.403 19 V CA -0.670 61.590 62.300 -0.065 0.000 1.143 19 V CB -0.905 30.914 31.823 -0.007 0.000 1.098 19 V HN 0.366 nan 8.190 nan 0.000 0.463 20 Y N -0.665 119.613 120.300 -0.038 0.000 4.177 20 Y HA -0.207 4.343 4.550 -0.000 0.000 0.227 20 Y C 1.109 176.929 175.900 -0.133 0.000 1.154 20 Y CA 0.498 58.459 58.100 -0.232 0.000 1.887 20 Y CB -2.064 36.152 38.460 -0.407 0.000 1.594 20 Y HN 0.394 nan 8.280 nan 0.000 0.668 21 K N 1.064 121.526 120.400 0.104 0.000 2.455 21 K HA -0.058 4.262 4.320 -0.000 0.000 0.269 21 K C 1.457 178.161 176.600 0.172 0.000 0.972 21 K CA 0.408 56.751 56.287 0.094 0.000 0.938 21 K CB 0.523 33.057 32.500 0.057 0.000 0.931 21 K HN 0.604 nan 8.250 nan 0.000 0.507 22 E N 0.551 120.826 120.200 0.125 0.000 2.030 22 E HA -0.081 4.269 4.350 -0.000 0.000 0.189 22 E C 0.545 177.223 176.600 0.131 0.000 0.974 22 E CA 0.465 56.975 56.400 0.183 0.000 0.807 22 E CB 0.333 30.117 29.700 0.140 0.000 0.771 22 E HN 0.517 nan 8.360 nan 0.000 0.451 23 S N -1.270 114.429 115.700 -0.002 0.000 2.776 23 S HA 0.482 4.952 4.470 -0.000 0.000 0.306 23 S C -0.666 173.860 174.600 -0.123 0.000 1.114 23 S CA -0.008 58.069 58.200 -0.204 0.000 0.973 23 S CB 1.859 64.829 63.200 -0.383 0.000 1.250 23 S HN 0.175 nan 8.310 nan 0.000 0.549 24 T N 1.153 115.608 114.554 -0.165 0.000 3.559 24 T HA 0.323 4.673 4.350 -0.000 0.000 0.391 24 T C -2.454 172.207 174.700 -0.064 0.000 1.522 24 T CA -0.629 61.421 62.100 -0.084 0.000 1.159 24 T CB 0.764 69.602 68.868 -0.050 0.000 1.384 24 T HN 0.562 nan 8.240 nan 0.000 0.475 25 D N 1.696 122.084 120.400 -0.019 0.000 2.253 25 D HA 0.638 5.278 4.640 -0.000 0.000 0.249 25 D C -0.186 176.198 176.300 0.140 0.000 1.049 25 D CA 0.059 54.101 54.000 0.071 0.000 0.929 25 D CB 1.831 42.658 40.800 0.046 0.000 1.176 25 D HN 0.676 nan 8.370 nan 0.000 0.437 26 V N -0.277 119.763 119.914 0.210 0.000 2.817 26 V HA 0.483 4.603 4.120 -0.000 0.000 0.303 26 V C -3.015 173.031 176.094 -0.080 0.000 1.151 26 V CA -2.276 60.075 62.300 0.085 0.000 0.929 26 V CB 2.425 34.239 31.823 -0.016 0.000 1.030 26 V HN 0.274 nan 8.190 nan 0.000 0.427 27 P HA 0.258 nan 4.420 nan 0.000 0.260 27 P C 0.043 177.132 177.300 -0.352 0.000 1.185 27 P CA 0.842 63.521 63.100 -0.701 0.000 0.763 27 P CB 0.451 31.891 31.700 -0.433 0.000 0.776 28 A N 3.808 126.435 122.820 -0.321 0.000 2.386 28 A HA 0.567 4.887 4.320 -0.000 0.000 0.248 28 A C 0.303 177.825 177.584 -0.104 0.000 1.082 28 A CA 0.274 52.223 52.037 -0.148 0.000 0.789 28 A CB 0.052 19.008 19.000 -0.073 0.000 1.025 28 A HN 0.579 nan 8.150 nan 0.000 0.490 29 S N 1.140 116.805 115.700 -0.058 0.000 2.542 29 S HA 0.463 4.933 4.470 -0.000 0.000 0.276 29 S C 0.551 175.159 174.600 0.013 0.000 1.148 29 S CA -0.922 57.272 58.200 -0.010 0.000 0.886 29 S CB 1.239 64.449 63.200 0.017 0.000 1.109 29 S HN 0.636 nan 8.310 nan 0.000 0.458 30 R N 0.826 121.353 120.500 0.044 0.000 2.115 30 R HA -0.108 4.232 4.340 -0.000 0.000 0.239 30 R C 1.741 178.086 176.300 0.074 0.000 1.133 30 R CA 2.148 58.282 56.100 0.057 0.000 0.935 30 R CB -1.356 28.989 30.300 0.075 0.000 0.853 30 R HN 0.748 nan 8.270 nan 0.000 0.433 31 F N 1.915 121.845 119.950 -0.035 0.000 2.115 31 F HA -0.262 4.265 4.527 -0.000 0.000 0.300 31 F C 2.357 178.122 175.800 -0.059 0.000 1.092 31 F CA 1.741 59.719 58.000 -0.036 0.000 1.245 31 F CB -0.202 38.780 39.000 -0.030 0.000 0.995 31 F HN -0.031 nan 8.300 nan 0.000 0.481 32 K N -0.060 120.279 120.400 -0.102 0.000 2.025 32 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 32 K C 2.220 178.646 176.600 -0.289 0.000 1.049 32 K CA 1.636 57.788 56.287 -0.226 0.000 0.933 32 K CB -0.342 32.083 32.500 -0.126 0.000 0.714 32 K HN 0.373 nan 8.250 nan 0.000 0.438 33 E N 0.579 120.640 120.200 -0.232 0.000 2.058 33 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 33 E C 1.764 178.199 176.600 -0.274 0.000 0.997 33 E CA 1.246 57.456 56.400 -0.316 0.000 0.801 33 E CB 0.176 29.798 29.700 -0.131 0.000 0.746 33 E HN 0.194 nan 8.360 nan 0.000 0.450 34 E N 0.456 120.548 120.200 -0.181 0.000 2.070 34 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 34 E C 2.230 178.713 176.600 -0.196 0.000 1.004 34 E CA 1.202 57.517 56.400 -0.142 0.000 0.805 34 E CB -0.300 29.331 29.700 -0.116 0.000 0.744 34 E HN 0.465 nan 8.360 nan 0.000 0.451 35 I N 0.831 121.207 120.570 -0.324 0.000 2.142 35 I HA -0.293 3.877 4.170 -0.000 0.000 0.240 35 I C 2.564 178.569 176.117 -0.186 0.000 1.078 35 I CA 0.892 62.023 61.300 -0.282 0.000 1.343 35 I CB -0.405 37.366 38.000 -0.382 0.000 1.046 35 I HN 0.047 nan 8.210 nan 0.000 0.405 36 L N 0.166 121.237 121.223 -0.253 0.000 2.081 36 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 36 L C 2.794 179.633 176.870 -0.052 0.000 1.080 36 L CA 1.375 56.081 54.840 -0.224 0.000 0.754 36 L CB -0.684 41.042 42.059 -0.555 0.000 0.893 36 L HN 0.219 nan 8.230 nan 0.000 0.433 37 R N -0.026 120.455 120.500 -0.032 0.000 2.112 37 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 37 R C 2.220 178.569 176.300 0.082 0.000 1.137 37 R CA 1.966 58.135 56.100 0.114 0.000 0.944 37 R CB -0.381 29.967 30.300 0.081 0.000 0.857 37 R HN 0.227 nan 8.270 nan 0.000 0.435 38 I N 0.628 121.220 120.570 0.036 0.000 2.202 38 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 38 I C 2.215 178.396 176.117 0.106 0.000 1.091 38 I CA 1.008 62.343 61.300 0.058 0.000 1.368 38 I CB -0.526 37.498 38.000 0.041 0.000 1.058 38 I HN 0.162 nan 8.210 nan 0.000 0.410 39 L N 0.386 121.670 121.223 0.102 0.000 2.021 39 L HA -0.289 4.051 4.340 -0.000 0.000 0.215 39 L C 2.661 179.640 176.870 0.182 0.000 1.074 39 L CA 2.470 57.420 54.840 0.182 0.000 0.760 39 L CB -1.800 40.312 42.059 0.089 0.000 0.889 39 L HN 0.327 nan 8.230 nan 0.000 0.433 40 A N -0.622 122.284 122.820 0.144 0.000 1.855 40 A HA -0.233 4.087 4.320 -0.000 0.000 0.215 40 A C 2.506 180.128 177.584 0.064 0.000 1.191 40 A CA 1.605 53.717 52.037 0.125 0.000 0.613 40 A CB -0.577 18.525 19.000 0.169 0.000 0.829 40 A HN 0.319 nan 8.150 nan 0.000 0.442 41 R N -0.383 120.154 120.500 0.062 0.000 2.097 41 R HA -0.173 4.167 4.340 -0.000 0.000 0.236 41 R C 1.640 177.930 176.300 -0.018 0.000 1.135 41 R CA 1.794 57.909 56.100 0.026 0.000 0.934 41 R CB -0.274 30.047 30.300 0.036 0.000 0.846 41 R HN 0.417 nan 8.270 nan 0.000 0.431 42 E N -0.535 119.654 120.200 -0.017 0.000 2.510 42 E HA -0.049 4.301 4.350 -0.000 0.000 0.202 42 E C 0.783 177.168 176.600 -0.358 0.000 1.072 42 E CA 0.971 57.284 56.400 -0.146 0.000 0.883 42 E CB -0.116 29.547 29.700 -0.062 0.000 0.818 42 E HN 0.669 nan 8.360 nan 0.000 0.548 43 G N 0.791 109.470 108.800 -0.202 0.000 2.225 43 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 43 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 43 G C 0.367 175.110 174.900 -0.261 0.000 1.060 43 G CA 0.257 45.237 45.100 -0.200 0.000 0.833 43 G HN 0.260 nan 8.290 nan 0.000 0.498 44 F N -0.074 119.885 119.950 0.015 0.000 2.714 44 F HA 0.400 4.927 4.527 -0.000 0.000 0.294 44 F C 1.704 177.483 175.800 -0.036 0.000 1.120 44 F CA 0.493 58.489 58.000 -0.006 0.000 1.398 44 F CB 0.299 39.295 39.000 -0.007 0.000 1.120 44 F HN 0.489 nan 8.300 nan 0.000 0.589 45 I N -4.082 116.576 120.570 0.146 0.000 2.969 45 I HA 0.373 4.543 4.170 -0.000 0.000 0.307 45 I C 0.726 176.898 176.117 0.091 0.000 1.149 45 I CA -0.947 60.410 61.300 0.096 0.000 1.008 45 I CB 2.249 40.320 38.000 0.118 0.000 1.232 45 I HN -0.292 nan 8.210 nan 0.000 0.435 46 K N 2.083 122.545 120.400 0.103 0.000 2.147 46 K HA 0.213 4.533 4.320 -0.000 0.000 0.205 46 K C 0.781 177.440 176.600 0.098 0.000 1.049 46 K CA 1.332 57.675 56.287 0.092 0.000 0.936 46 K CB -0.120 32.453 32.500 0.122 0.000 0.722 46 K HN 1.003 nan 8.250 nan 0.000 0.446 47 G N -0.769 108.141 108.800 0.183 0.000 2.340 47 G HA2 0.115 4.075 3.960 -0.000 0.000 0.282 47 G HA3 0.115 4.075 3.960 -0.000 0.000 0.282 47 G C -1.957 173.164 174.900 0.367 0.000 1.312 47 G CA -0.536 44.684 45.100 0.201 0.000 0.942 47 G HN 0.190 nan 8.290 nan 0.000 0.495 48 Y N -1.027 119.386 120.300 0.187 0.000 2.670 48 Y HA 0.849 5.399 4.550 -0.000 0.000 0.334 48 Y C -0.809 175.207 175.900 0.193 0.000 1.185 48 Y CA -0.570 57.675 58.100 0.241 0.000 1.053 48 Y CB 1.430 39.961 38.460 0.117 0.000 1.298 48 Y HN 1.050 nan 8.280 nan 0.000 0.459 49 E N 0.806 121.135 120.200 0.215 0.000 2.366 49 E HA 0.503 4.853 4.350 -0.000 0.000 0.278 49 E C -1.711 175.028 176.600 0.230 0.000 0.923 49 E CA -1.369 55.077 56.400 0.076 0.000 0.761 49 E CB 2.192 31.938 29.700 0.077 0.000 1.231 49 E HN 0.721 nan 8.360 nan 0.000 0.443 50 R N 1.147 121.752 120.500 0.175 0.000 2.316 50 R HA 0.319 4.659 4.340 -0.000 0.000 0.314 50 R C 0.247 176.628 176.300 0.135 0.000 1.069 50 R CA -0.282 55.921 56.100 0.172 0.000 0.959 50 R CB 0.694 31.076 30.300 0.136 0.000 0.987 50 R HN 0.486 nan 8.270 nan 0.000 0.446 51 V N -1.122 118.881 119.914 0.150 0.000 3.158 51 V HA 0.566 4.686 4.120 -0.000 0.000 0.315 51 V C -0.703 175.472 176.094 0.136 0.000 1.148 51 V CA -1.101 61.273 62.300 0.122 0.000 1.042 51 V CB 2.525 34.412 31.823 0.106 0.000 1.101 51 V HN 0.522 nan 8.190 nan 0.000 0.448 52 D N 0.591 121.047 120.400 0.094 0.000 2.462 52 D HA 0.595 5.235 4.640 -0.000 0.000 0.245 52 D C -0.849 175.470 176.300 0.032 0.000 1.122 52 D CA -0.048 54.010 54.000 0.097 0.000 0.864 52 D CB 1.757 42.599 40.800 0.071 0.000 1.098 52 D HN 0.578 nan 8.370 nan 0.000 0.541 53 V N 2.771 122.679 119.914 -0.009 0.000 2.383 53 V HA 0.148 4.268 4.120 -0.000 0.000 0.275 53 V C 0.639 176.681 176.094 -0.087 0.000 1.036 53 V CA -0.512 61.671 62.300 -0.195 0.000 0.889 53 V CB 1.361 32.760 31.823 -0.706 0.000 0.985 53 V HN 0.732 nan 8.190 nan 0.000 0.459 54 D N 4.244 124.606 120.400 -0.064 0.000 2.792 54 D HA -0.222 4.418 4.640 -0.000 0.000 0.231 54 D C 1.250 177.563 176.300 0.022 0.000 1.160 54 D CA 2.055 56.043 54.000 -0.020 0.000 0.697 54 D CB -1.003 39.782 40.800 -0.026 0.000 1.070 54 D HN 1.325 nan 8.370 nan 0.000 0.426 55 G N -1.389 107.432 108.800 0.035 0.000 2.241 55 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.244 55 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.244 55 G C 0.272 175.222 174.900 0.084 0.000 0.998 55 G CA 0.491 45.622 45.100 0.052 0.000 0.621 55 G HN 0.519 nan 8.290 nan 0.000 0.519 56 K N 1.857 122.341 120.400 0.140 0.000 2.123 56 K HA 0.606 4.926 4.320 -0.000 0.000 0.259 56 K C -2.365 174.411 176.600 0.293 0.000 0.960 56 K CA -2.291 54.109 56.287 0.189 0.000 0.872 56 K CB 1.806 34.441 32.500 0.225 0.000 1.079 56 K HN 0.102 nan 8.250 nan 0.000 0.440 57 P HA 0.067 nan 4.420 nan 0.000 0.276 57 P C -1.125 176.218 177.300 0.071 0.000 1.243 57 P CA 0.139 63.327 63.100 0.147 0.000 0.768 57 P CB 0.422 32.152 31.700 0.050 0.000 0.856 58 Y N 1.929 122.244 120.300 0.026 0.000 2.833 58 Y HA 0.582 5.132 4.550 -0.000 0.000 0.319 58 Y C 0.271 176.194 175.900 0.038 0.000 1.254 58 Y CA -1.053 57.058 58.100 0.019 0.000 1.138 58 Y CB 1.270 39.734 38.460 0.008 0.000 1.352 58 Y HN 0.104 nan 8.280 nan 0.000 0.546 59 L N 2.307 123.649 121.223 0.199 0.000 2.504 59 L HA 0.454 4.794 4.340 -0.000 0.000 0.265 59 L C -0.773 176.175 176.870 0.131 0.000 0.975 59 L CA -0.850 54.086 54.840 0.161 0.000 0.864 59 L CB 1.304 43.395 42.059 0.053 0.000 1.212 59 L HN 0.398 nan 8.230 nan 0.000 0.416 60 R N 1.969 122.543 120.500 0.123 0.000 2.537 60 R HA 0.304 4.644 4.340 -0.000 0.000 0.280 60 R C -0.549 175.731 176.300 -0.033 0.000 1.058 60 R CA -0.278 55.787 56.100 -0.059 0.000 1.057 60 R CB 1.467 31.662 30.300 -0.175 0.000 0.973 60 R HN 0.273 nan 8.270 nan 0.000 0.438 61 V N 5.831 125.658 119.914 -0.144 0.000 2.289 61 V HA 0.153 4.273 4.120 -0.000 0.000 0.272 61 V C -0.666 175.367 176.094 -0.101 0.000 1.026 61 V CA -0.775 61.517 62.300 -0.012 0.000 0.807 61 V CB 0.330 32.148 31.823 -0.009 0.000 1.044 61 V HN 0.562 nan 8.190 nan 0.000 0.443 62 Y N 4.797 125.154 120.300 0.096 0.000 2.754 62 Y HA 0.122 4.672 4.550 -0.000 0.000 0.349 62 Y C 0.685 176.616 175.900 0.052 0.000 1.179 62 Y CA -0.257 57.888 58.100 0.075 0.000 1.538 62 Y CB 0.053 38.552 38.460 0.064 0.000 1.200 62 Y HN 0.339 nan 8.280 nan 0.000 0.522 63 L N 3.861 125.152 121.223 0.113 0.000 2.472 63 L HA 0.275 4.615 4.340 -0.000 0.000 0.260 63 L C 0.164 177.003 176.870 -0.052 0.000 1.209 63 L CA -0.355 54.474 54.840 -0.018 0.000 0.817 63 L CB 0.608 42.640 42.059 -0.046 0.000 1.106 63 L HN 0.593 nan 8.230 nan 0.000 0.479 64 K N 0.441 120.618 120.400 -0.372 0.000 2.426 64 K HA 0.587 4.907 4.320 -0.000 0.000 0.251 64 K C -1.844 174.373 176.600 -0.639 0.000 0.941 64 K CA -0.522 55.609 56.287 -0.260 0.000 0.808 64 K CB 1.889 34.342 32.500 -0.079 0.000 1.265 64 K HN 0.340 nan 8.250 nan 0.000 0.432 65 Y N -0.366 119.998 120.300 0.106 0.000 2.615 65 Y HA 0.436 4.986 4.550 -0.000 0.000 0.341 65 Y C 0.720 176.673 175.900 0.089 0.000 1.089 65 Y CA -0.800 57.371 58.100 0.119 0.000 1.049 65 Y CB 1.665 40.236 38.460 0.185 0.000 1.296 65 Y HN 0.754 nan 8.280 nan 0.000 0.470 66 G N 0.948 109.899 108.800 0.252 0.000 2.570 66 G HA2 0.454 4.414 3.960 -0.000 0.000 0.276 66 G HA3 0.454 4.414 3.960 -0.000 0.000 0.276 66 G C -2.519 172.462 174.900 0.135 0.000 1.346 66 G CA -1.006 44.189 45.100 0.159 0.000 1.034 66 G HN 0.404 nan 8.290 nan 0.000 0.512 67 P HA 0.282 nan 4.420 nan 0.000 0.281 67 P C -0.347 176.965 177.300 0.020 0.000 1.281 67 P CA -0.838 62.293 63.100 0.051 0.000 0.811 67 P CB 1.191 32.915 31.700 0.041 0.000 1.154 68 R N 0.565 121.057 120.500 -0.012 0.000 2.756 68 R HA 0.074 4.414 4.340 -0.000 0.000 0.264 68 R C 0.432 176.721 176.300 -0.018 0.000 1.026 68 R CA 0.344 56.419 56.100 -0.042 0.000 1.121 68 R CB 0.365 30.636 30.300 -0.047 0.000 0.999 68 R HN 0.441 nan 8.270 nan 0.000 0.449 69 R N 1.347 121.833 120.500 -0.024 0.000 2.843 69 R HA 0.289 4.629 4.340 -0.000 0.000 0.232 69 R C -0.403 175.893 176.300 -0.006 0.000 1.305 69 R CA -0.971 55.127 56.100 -0.003 0.000 1.096 69 R CB 0.881 31.186 30.300 0.008 0.000 1.455 69 R HN 0.580 nan 8.270 nan 0.000 0.520 70 Q N -0.200 119.602 119.800 0.003 0.000 2.204 70 Q HA 0.334 4.674 4.340 -0.000 0.000 0.254 70 Q C 0.513 176.514 176.000 0.002 0.000 0.981 70 Q CA 0.049 55.854 55.803 0.002 0.000 0.897 70 Q CB 1.736 30.478 28.738 0.007 0.000 1.273 70 Q HN 0.832 nan 8.270 nan 0.000 0.464 71 G N 2.083 110.884 108.800 0.001 0.000 2.574 71 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.286 71 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.286 71 G C -2.063 172.836 174.900 -0.001 0.000 1.212 71 G CA -0.277 44.824 45.100 0.001 0.000 0.979 71 G HN 0.584 nan 8.290 nan 0.000 0.557 72 P HA 0.413 nan 4.420 nan 0.000 0.279 72 P C -0.364 176.938 177.300 0.003 0.000 1.239 72 P CA 0.883 63.984 63.100 0.002 0.000 0.789 72 P CB 1.138 32.842 31.700 0.006 0.000 0.933 73 D N 3.082 123.480 120.400 -0.003 0.000 3.620 73 D HA -0.107 4.533 4.640 -0.000 0.000 0.237 73 D C -1.538 174.752 176.300 -0.016 0.000 1.111 73 D CA 0.008 54.005 54.000 -0.005 0.000 1.070 73 D CB -0.471 40.338 40.800 0.014 0.000 0.891 73 D HN 0.311 nan 8.370 nan 0.000 0.412 74 P HA -0.039 nan 4.420 nan 0.000 0.249 74 P C 0.294 177.534 177.300 -0.100 0.000 1.241 74 P CA -0.020 63.047 63.100 -0.055 0.000 0.781 74 P CB 0.137 31.800 31.700 -0.062 0.000 1.088 75 R N 1.566 121.999 120.500 -0.113 0.000 2.502 75 R HA 0.123 4.463 4.340 -0.000 0.000 0.292 75 R C -1.984 174.241 176.300 -0.124 0.000 0.998 75 R CA -1.323 54.641 56.100 -0.227 0.000 1.056 75 R CB -0.575 29.654 30.300 -0.119 0.000 0.939 75 R HN 0.176 nan 8.270 nan 0.000 0.411 76 P HA -0.141 nan 4.420 nan 0.000 0.269 76 P C -0.485 176.920 177.300 0.174 0.000 1.211 76 P CA 0.125 63.227 63.100 0.003 0.000 0.781 76 P CB 0.491 32.195 31.700 0.006 0.000 0.877 77 E N 1.386 121.680 120.200 0.156 0.000 2.373 77 E HA 0.034 4.384 4.350 -0.000 0.000 0.263 77 E C -0.221 176.453 176.600 0.123 0.000 1.073 77 E CA -0.613 55.869 56.400 0.137 0.000 0.894 77 E CB 0.440 30.219 29.700 0.131 0.000 1.008 77 E HN 0.285 nan 8.360 nan 0.000 0.420 78 Q N 1.615 121.375 119.800 -0.068 0.000 2.368 78 Q HA 0.106 4.446 4.340 -0.000 0.000 0.237 78 Q C 0.647 176.454 176.000 -0.322 0.000 0.987 78 Q CA -0.072 55.626 55.803 -0.174 0.000 0.896 78 Q CB 1.810 30.363 28.738 -0.307 0.000 1.241 78 Q HN 0.524 nan 8.270 nan 0.000 0.485 79 V N 0.633 120.466 119.914 -0.135 0.000 2.949 79 V HA 0.084 4.204 4.120 -0.000 0.000 0.245 79 V C 1.014 177.239 176.094 0.219 0.000 1.086 79 V CA 0.720 63.061 62.300 0.069 0.000 1.097 79 V CB 0.281 32.138 31.823 0.056 0.000 0.762 79 V HN 0.566 nan 8.190 nan 0.000 0.470 80 I N 0.917 121.496 120.570 0.015 0.000 2.417 80 I HA 0.235 4.405 4.170 -0.000 0.000 0.283 80 I C 1.034 177.099 176.117 -0.086 0.000 1.121 80 I CA -0.244 61.044 61.300 -0.020 0.000 1.211 80 I CB 0.406 38.307 38.000 -0.165 0.000 1.492 80 I HN 0.302 nan 8.210 nan 0.000 0.522 81 H N 1.339 120.393 119.070 -0.026 0.000 2.491 81 H HA -0.019 4.537 4.556 -0.000 0.000 0.290 81 H C 0.440 175.561 175.328 -0.345 0.000 1.050 81 H CA 0.993 57.007 56.048 -0.055 0.000 1.309 81 H CB -0.212 29.667 29.762 0.196 0.000 1.392 81 H HN 0.571 nan 8.280 nan 0.000 0.554 82 H N -1.340 117.373 119.070 -0.595 0.000 2.990 82 H HA 0.538 5.094 4.556 -0.000 0.000 0.343 82 H C -1.606 173.321 175.328 -0.669 0.000 1.270 82 H CA -1.089 54.401 56.048 -0.929 0.000 1.118 82 H CB 1.949 30.382 29.762 -2.214 0.000 1.861 82 H HN 0.053 nan 8.280 nan 0.000 0.544 83 I N 2.514 122.479 120.570 -1.008 0.000 2.784 83 I HA 0.220 4.390 4.170 -0.000 0.000 0.279 83 I C -2.210 173.542 176.117 -0.609 0.000 1.613 83 I CA -0.202 60.739 61.300 -0.599 0.000 1.161 83 I CB 0.317 38.056 38.000 -0.434 0.000 1.576 83 I HN 0.667 nan 8.210 nan 0.000 0.414 84 R N 7.166 127.425 120.500 -0.402 0.000 2.604 84 R HA 0.539 4.879 4.340 -0.000 0.000 0.281 84 R C -0.900 175.330 176.300 -0.116 0.000 1.020 84 R CA -0.828 55.118 56.100 -0.256 0.000 0.899 84 R CB 2.489 32.682 30.300 -0.179 0.000 1.205 84 R HN 0.673 nan 8.270 nan 0.000 0.450 85 R N 2.969 123.410 120.500 -0.098 0.000 2.738 85 R HA 0.178 4.518 4.340 -0.000 0.000 0.268 85 R C 0.619 176.898 176.300 -0.035 0.000 1.062 85 R CA 0.419 56.484 56.100 -0.058 0.000 1.158 85 R CB 0.711 30.980 30.300 -0.052 0.000 1.046 85 R HN 0.625 nan 8.270 nan 0.000 0.493 86 I N -0.852 119.704 120.570 -0.024 0.000 3.685 86 I HA -0.024 4.146 4.170 -0.000 0.000 0.258 86 I C 0.576 176.667 176.117 -0.043 0.000 1.135 86 I CA 0.054 61.342 61.300 -0.020 0.000 1.436 86 I CB 0.134 38.131 38.000 -0.004 0.000 1.670 86 I HN 0.389 nan 8.210 nan 0.000 0.424 87 S N 2.285 117.954 115.700 -0.051 0.000 2.531 87 S HA 0.302 4.772 4.470 -0.000 0.000 0.279 87 S C -0.539 174.025 174.600 -0.060 0.000 1.305 87 S CA 0.055 58.200 58.200 -0.092 0.000 1.058 87 S CB 0.011 63.150 63.200 -0.102 0.000 0.899 87 S HN 0.091 nan 8.310 nan 0.000 0.493 88 K N 4.412 124.770 120.400 -0.071 0.000 2.502 88 K HA 0.483 4.803 4.320 -0.000 0.000 0.257 88 K C -2.749 173.820 176.600 -0.051 0.000 0.938 88 K CA -2.238 54.020 56.287 -0.047 0.000 0.819 88 K CB 1.840 34.315 32.500 -0.041 0.000 1.333 88 K HN 0.376 nan 8.250 nan 0.000 0.434 89 P HA -0.115 nan 4.420 nan 0.000 0.270 89 P C 0.467 177.748 177.300 -0.032 0.000 1.221 89 P CA 0.579 63.660 63.100 -0.033 0.000 0.788 89 P CB 0.234 31.919 31.700 -0.025 0.000 0.904 90 G N 0.722 109.506 108.800 -0.026 0.000 2.341 90 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.292 90 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.292 90 G C 0.417 175.298 174.900 -0.031 0.000 1.021 90 G CA 0.349 45.436 45.100 -0.023 0.000 0.905 90 G HN 0.725 nan 8.290 nan 0.000 0.508 91 R N -1.428 119.044 120.500 -0.048 0.000 2.100 91 R HA -0.007 4.333 4.340 -0.000 0.000 0.166 91 R C -0.021 176.209 176.300 -0.116 0.000 1.102 91 R CA -0.566 55.494 56.100 -0.066 0.000 0.697 91 R CB -0.563 29.706 30.300 -0.051 0.000 1.383 91 R HN 0.286 nan 8.270 nan 0.000 0.312 92 R N 0.187 120.587 120.500 -0.166 0.000 2.543 92 R HA 0.374 4.714 4.340 -0.000 0.000 0.277 92 R C -0.069 175.932 176.300 -0.499 0.000 1.074 92 R CA -0.341 55.548 56.100 -0.351 0.000 1.076 92 R CB 0.938 31.002 30.300 -0.394 0.000 0.993 92 R HN 0.051 nan 8.270 nan 0.000 0.459 93 V N 5.593 125.166 119.914 -0.568 0.000 2.349 93 V HA 0.317 4.437 4.120 -0.000 0.000 0.284 93 V C -0.951 174.887 176.094 -0.427 0.000 1.014 93 V CA -0.651 61.405 62.300 -0.406 0.000 0.826 93 V CB 0.682 32.398 31.823 -0.178 0.000 1.009 93 V HN 0.565 nan 8.190 nan 0.000 0.431 94 Y N 3.851 124.158 120.300 0.013 0.000 2.387 94 Y HA 0.755 5.305 4.550 0.000 0.000 0.336 94 Y C 0.239 176.148 175.900 0.015 0.000 1.067 94 Y CA -1.210 56.899 58.100 0.014 0.000 1.114 94 Y CB 2.097 40.562 38.460 0.009 0.000 1.208 94 Y HN 0.484 nan 8.280 nan 0.000 0.458 95 V N -0.522 119.499 119.914 0.178 0.000 2.823 95 V HA 0.960 5.080 4.120 -0.000 0.000 0.312 95 V C 0.050 176.194 176.094 0.084 0.000 1.072 95 V CA -0.923 61.439 62.300 0.104 0.000 0.937 95 V CB 1.379 33.245 31.823 0.072 0.000 1.013 95 V HN 0.905 nan 8.190 nan 0.000 0.430 96 G N 0.682 109.518 108.800 0.060 0.000 2.507 96 G HA2 0.410 4.370 3.960 -0.000 0.000 0.271 96 G HA3 0.410 4.370 3.960 -0.000 0.000 0.271 96 G C 0.706 175.629 174.900 0.038 0.000 1.189 96 G CA 0.050 45.175 45.100 0.043 0.000 0.859 96 G HN 1.394 nan 8.290 nan 0.000 0.542 97 V N 0.696 120.629 119.914 0.031 0.000 2.688 97 V HA -0.130 3.990 4.120 -0.000 0.000 0.256 97 V C 2.357 178.466 176.094 0.026 0.000 1.084 97 V CA 2.172 64.489 62.300 0.029 0.000 1.103 97 V CB -0.455 31.382 31.823 0.024 0.000 0.688 97 V HN 0.774 nan 8.190 nan 0.000 0.480 98 K N -0.462 119.952 120.400 0.023 0.000 2.361 98 K HA 0.060 4.380 4.320 -0.000 0.000 0.196 98 K C 1.278 177.891 176.600 0.021 0.000 1.039 98 K CA 0.776 57.075 56.287 0.020 0.000 1.001 98 K CB 0.115 32.625 32.500 0.016 0.000 0.795 98 K HN 0.562 nan 8.250 nan 0.000 0.495 99 E N 0.963 121.179 120.200 0.027 0.000 2.437 99 E HA 0.138 4.488 4.350 -0.000 0.000 0.195 99 E C -0.433 176.186 176.600 0.032 0.000 1.029 99 E CA -0.151 56.266 56.400 0.028 0.000 0.948 99 E CB 0.282 30.002 29.700 0.033 0.000 1.082 99 E HN 0.205 nan 8.360 nan 0.000 0.456 100 I N 4.322 124.912 120.570 0.032 0.000 2.322 100 I HA 0.121 4.291 4.170 -0.000 0.000 0.292 100 I C -1.678 174.457 176.117 0.031 0.000 1.060 100 I CA -1.967 59.355 61.300 0.036 0.000 1.309 100 I CB 0.247 38.270 38.000 0.038 0.000 1.415 100 I HN -0.095 nan 8.210 nan 0.000 0.492 101 P HA 0.087 nan 4.420 nan 0.000 0.270 101 P C -0.748 176.570 177.300 0.029 0.000 1.223 101 P CA -0.315 62.802 63.100 0.028 0.000 0.785 101 P CB 0.688 32.408 31.700 0.033 0.000 0.923 102 R N 0.933 121.443 120.500 0.017 0.000 2.332 102 R HA 0.338 4.678 4.340 -0.000 0.000 0.306 102 R C -0.513 175.789 176.300 0.004 0.000 1.117 102 R CA -0.818 55.290 56.100 0.013 0.000 1.108 102 R CB 0.749 31.048 30.300 -0.001 0.000 1.126 102 R HN 0.272 nan 8.270 nan 0.000 0.548 103 V N 4.214 124.149 119.914 0.035 0.000 2.557 103 V HA -0.076 4.044 4.120 -0.000 0.000 0.301 103 V C 1.238 177.304 176.094 -0.046 0.000 1.026 103 V CA 0.163 62.489 62.300 0.043 0.000 1.137 103 V CB 0.109 32.025 31.823 0.155 0.000 0.917 103 V HN 0.806 nan 8.190 nan 0.000 0.484 104 R N 3.672 124.049 120.500 -0.205 0.000 3.158 104 R HA -0.200 4.140 4.340 -0.000 0.000 0.244 104 R C 0.790 176.972 176.300 -0.196 0.000 0.900 104 R CA 0.489 56.376 56.100 -0.355 0.000 0.618 104 R CB -1.085 28.892 30.300 -0.539 0.000 1.061 104 R HN 0.785 nan 8.270 nan 0.000 0.471 105 R N -0.887 119.531 120.500 -0.137 0.000 3.387 105 R HA -0.284 4.056 4.340 -0.000 0.000 0.254 105 R C 1.302 177.568 176.300 -0.057 0.000 1.006 105 R CA 2.056 58.102 56.100 -0.089 0.000 0.677 105 R CB -1.867 28.373 30.300 -0.099 0.000 1.063 105 R HN 0.982 nan 8.270 nan 0.000 0.453 106 G N -1.715 107.064 108.800 -0.034 0.000 2.304 106 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.252 106 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.252 106 G C 0.871 175.780 174.900 0.015 0.000 1.014 106 G CA 0.280 45.379 45.100 -0.002 0.000 0.619 106 G HN 0.369 nan 8.290 nan 0.000 0.525 107 L N 0.881 122.097 121.223 -0.011 0.000 2.275 107 L HA 0.289 4.629 4.340 -0.000 0.000 0.215 107 L C 1.856 178.796 176.870 0.117 0.000 1.119 107 L CA 0.997 55.849 54.840 0.019 0.000 0.790 107 L CB -0.719 41.318 42.059 -0.036 0.000 0.919 107 L HN 0.473 nan 8.230 nan 0.000 0.443 108 G N 0.124 109.007 108.800 0.139 0.000 2.667 108 G HA2 0.655 4.615 3.960 -0.000 0.000 0.310 108 G HA3 0.655 4.615 3.960 -0.000 0.000 0.310 108 G C -0.951 174.103 174.900 0.256 0.000 1.259 108 G CA -0.451 44.839 45.100 0.316 0.000 1.019 108 G HN 0.063 nan 8.290 nan 0.000 0.496 109 I N -3.239 117.507 120.570 0.292 0.000 3.145 109 I HA 0.936 5.106 4.170 -0.000 0.000 0.313 109 I C -0.291 175.918 176.117 0.153 0.000 1.122 109 I CA -1.513 59.911 61.300 0.208 0.000 0.987 109 I CB 2.302 40.452 38.000 0.250 0.000 1.236 109 I HN 0.786 nan 8.210 nan 0.000 0.453 110 A N 3.305 126.193 122.820 0.112 0.000 2.393 110 A HA 0.845 5.165 4.320 -0.000 0.000 0.306 110 A C -0.981 176.642 177.584 0.065 0.000 1.050 110 A CA -0.516 51.570 52.037 0.081 0.000 0.724 110 A CB 1.038 20.084 19.000 0.077 0.000 1.248 110 A HN 0.701 nan 8.150 nan 0.000 0.424 111 I N 3.857 124.453 120.570 0.042 0.000 2.307 111 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 111 I C -0.607 175.538 176.117 0.046 0.000 1.021 111 I CA -0.444 60.877 61.300 0.034 0.000 1.224 111 I CB 0.938 38.936 38.000 -0.004 0.000 1.376 111 I HN 0.428 nan 8.210 nan 0.000 0.470 112 L N 4.384 125.643 121.223 0.060 0.000 2.375 112 L HA 0.461 4.801 4.340 -0.000 0.000 0.268 112 L C 0.341 177.273 176.870 0.104 0.000 1.058 112 L CA -0.359 54.531 54.840 0.083 0.000 0.803 112 L CB 1.551 43.658 42.059 0.080 0.000 1.212 112 L HN 0.486 nan 8.230 nan 0.000 0.451 113 S N 0.769 116.556 115.700 0.146 0.000 2.530 113 S HA 0.641 5.111 4.470 -0.000 0.000 0.322 113 S C -0.256 174.424 174.600 0.135 0.000 1.085 113 S CA -0.421 57.889 58.200 0.185 0.000 1.096 113 S CB 0.704 64.086 63.200 0.302 0.000 0.988 113 S HN 0.803 nan 8.310 nan 0.000 0.466 114 T N 0.874 115.488 114.554 0.101 0.000 2.926 114 T HA 0.469 4.819 4.350 -0.000 0.000 0.289 114 T C 1.213 175.944 174.700 0.050 0.000 1.054 114 T CA -0.138 62.002 62.100 0.067 0.000 1.015 114 T CB 1.099 70.000 68.868 0.055 0.000 1.167 114 T HN 0.690 nan 8.240 nan 0.000 0.526 115 S N -0.673 115.042 115.700 0.026 0.000 2.595 115 S HA 0.050 4.520 4.470 -0.000 0.000 0.235 115 S C 0.942 175.556 174.600 0.022 0.000 0.974 115 S CA 0.204 58.413 58.200 0.016 0.000 0.942 115 S CB -0.574 62.625 63.200 -0.002 0.000 0.766 115 S HN 0.706 nan 8.310 nan 0.000 0.536 116 K N 1.440 121.859 120.400 0.030 0.000 2.681 116 K HA 0.401 4.721 4.320 -0.000 0.000 0.211 116 K C 0.729 177.353 176.600 0.040 0.000 1.075 116 K CA 0.186 56.491 56.287 0.030 0.000 1.141 116 K CB 0.237 32.753 32.500 0.027 0.000 0.896 116 K HN 0.525 nan 8.250 nan 0.000 0.470 117 G N 0.134 108.965 108.800 0.052 0.000 2.728 117 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.294 117 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.294 117 G C -0.629 174.318 174.900 0.079 0.000 1.342 117 G CA -0.919 44.220 45.100 0.066 0.000 0.866 117 G HN -0.000 nan 8.290 nan 0.000 0.534 118 V N 1.975 121.934 119.914 0.076 0.000 2.284 118 V HA 0.469 4.589 4.120 -0.000 0.000 0.260 118 V C 1.003 177.120 176.094 0.039 0.000 1.084 118 V CA 0.175 62.515 62.300 0.066 0.000 0.894 118 V CB -0.447 31.389 31.823 0.022 0.000 1.119 118 V HN 0.734 nan 8.190 nan 0.000 0.484 119 L N 2.545 123.796 121.223 0.047 0.000 2.365 119 L HA 0.840 5.180 4.340 -0.000 0.000 0.267 119 L C 0.869 177.766 176.870 0.045 0.000 1.033 119 L CA -0.681 54.184 54.840 0.041 0.000 0.802 119 L CB 1.114 43.197 42.059 0.041 0.000 1.267 119 L HN 0.492 nan 8.230 nan 0.000 0.457 120 T N -3.208 111.375 114.554 0.048 0.000 2.793 120 T HA 0.087 4.437 4.350 -0.000 0.000 0.299 120 T C 0.836 175.570 174.700 0.056 0.000 1.038 120 T CA 0.187 62.322 62.100 0.059 0.000 0.948 120 T CB 0.583 69.494 68.868 0.071 0.000 1.231 120 T HN 0.832 nan 8.240 nan 0.000 0.538 121 D N -0.075 120.361 120.400 0.061 0.000 2.123 121 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 121 D C 2.025 178.351 176.300 0.044 0.000 0.976 121 D CA 0.767 54.799 54.000 0.053 0.000 0.831 121 D CB -0.317 40.517 40.800 0.056 0.000 0.974 121 D HN 0.568 nan 8.370 nan 0.000 0.469 122 R N 0.772 121.298 120.500 0.044 0.000 2.081 122 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 122 R C 2.456 178.774 176.300 0.031 0.000 1.131 122 R CA 1.279 57.399 56.100 0.034 0.000 0.960 122 R CB -0.242 30.078 30.300 0.032 0.000 0.856 122 R HN 0.362 nan 8.270 nan 0.000 0.436 123 E N 0.697 120.918 120.200 0.035 0.000 2.058 123 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 123 E C 2.087 178.706 176.600 0.031 0.000 0.997 123 E CA 1.321 57.740 56.400 0.032 0.000 0.801 123 E CB -0.123 29.598 29.700 0.035 0.000 0.746 123 E HN 0.364 nan 8.360 nan 0.000 0.450 124 A N 1.319 124.161 122.820 0.036 0.000 1.855 124 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 124 A C 2.097 179.700 177.584 0.031 0.000 1.191 124 A CA 1.338 53.397 52.037 0.036 0.000 0.613 124 A CB -0.437 18.589 19.000 0.043 0.000 0.829 124 A HN 0.050 nan 8.150 nan 0.000 0.442 125 R N -0.336 120.182 120.500 0.030 0.000 2.094 125 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 125 R C 2.430 178.742 176.300 0.021 0.000 1.137 125 R CA 2.033 58.148 56.100 0.025 0.000 0.943 125 R CB -0.290 30.025 30.300 0.024 0.000 0.850 125 R HN 0.623 nan 8.270 nan 0.000 0.433 126 K N 0.353 120.766 120.400 0.021 0.000 2.020 126 K HA -0.153 4.167 4.320 -0.000 0.000 0.212 126 K C 1.624 178.234 176.600 0.017 0.000 1.050 126 K CA 1.286 57.583 56.287 0.017 0.000 0.929 126 K CB -0.081 32.429 32.500 0.018 0.000 0.714 126 K HN 0.155 nan 8.250 nan 0.000 0.443 127 L N 1.288 122.523 121.223 0.019 0.000 2.675 127 L HA 0.009 4.349 4.340 -0.000 0.000 0.238 127 L C 0.795 177.676 176.870 0.018 0.000 1.155 127 L CA 1.333 56.184 54.840 0.018 0.000 0.881 127 L CB -1.354 40.718 42.059 0.021 0.000 1.008 127 L HN 0.653 nan 8.230 nan 0.000 0.443 128 G N 1.261 110.072 108.800 0.018 0.000 2.395 128 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.300 128 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.300 128 G C 0.220 175.131 174.900 0.018 0.000 0.998 128 G CA 0.684 45.794 45.100 0.017 0.000 1.046 128 G HN 0.418 nan 8.290 nan 0.000 0.513 129 V N -3.235 116.692 119.914 0.022 0.000 3.181 129 V HA 1.074 5.194 4.120 -0.000 0.000 0.308 129 V C 0.483 176.597 176.094 0.032 0.000 1.214 129 V CA -0.115 62.200 62.300 0.024 0.000 1.053 129 V CB 1.841 33.678 31.823 0.024 0.000 1.069 129 V HN 1.394 nan 8.190 nan 0.000 0.441 130 G N -1.281 107.540 108.800 0.035 0.000 3.105 130 G HA2 1.007 4.967 3.960 -0.000 0.000 0.277 130 G HA3 1.007 4.967 3.960 -0.000 0.000 0.277 130 G C -0.224 174.712 174.900 0.061 0.000 1.375 130 G CA -0.350 44.780 45.100 0.050 0.000 0.962 130 G HN 1.978 nan 8.290 nan 0.000 0.541 131 G N -1.491 107.366 108.800 0.095 0.000 2.336 131 G HA2 0.386 4.346 3.960 -0.000 0.000 0.286 131 G HA3 0.386 4.346 3.960 -0.000 0.000 0.286 131 G C -1.301 173.739 174.900 0.234 0.000 1.269 131 G CA -0.608 44.572 45.100 0.132 0.000 0.873 131 G HN 0.683 nan 8.290 nan 0.000 0.494 132 E N -0.405 119.979 120.200 0.307 0.000 2.415 132 E HA 0.236 4.586 4.350 -0.000 0.000 0.263 132 E C 0.060 176.739 176.600 0.132 0.000 0.995 132 E CA -0.253 56.314 56.400 0.279 0.000 0.915 132 E CB 0.641 30.500 29.700 0.264 0.000 0.951 132 E HN 0.357 nan 8.360 nan 0.000 0.449 133 L N 7.166 128.422 121.223 0.055 0.000 2.536 133 L HA 0.142 4.482 4.340 -0.000 0.000 0.242 133 L C 1.031 177.919 176.870 0.031 0.000 1.280 133 L CA -0.178 54.688 54.840 0.043 0.000 1.221 133 L CB -0.054 42.019 42.059 0.023 0.000 1.449 133 L HN 0.841 nan 8.230 nan 0.000 0.405 134 I N 0.894 121.500 120.570 0.061 0.000 2.121 134 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 134 I C 0.875 177.002 176.117 0.016 0.000 1.047 134 I CA 1.430 62.766 61.300 0.060 0.000 1.308 134 I CB -0.281 37.770 38.000 0.085 0.000 1.015 134 I HN 0.670 nan 8.210 nan 0.000 0.410 135 C N -1.304 118.001 119.300 0.008 0.000 3.249 135 C HA 0.460 4.920 4.460 -0.000 0.000 0.358 135 C C -0.570 174.424 174.990 0.007 0.000 1.187 135 C CA -1.288 57.724 59.018 -0.011 0.000 1.170 135 C CB 0.809 28.516 27.740 -0.056 0.000 1.478 135 C HN 0.492 nan 8.230 nan 0.000 0.508 136 E N 1.249 121.468 120.200 0.030 0.000 2.232 136 E HA 0.871 5.221 4.350 -0.000 0.000 0.265 136 E C -1.247 175.366 176.600 0.022 0.000 1.001 136 E CA -0.824 55.626 56.400 0.084 0.000 0.870 136 E CB 2.074 31.878 29.700 0.172 0.000 1.175 136 E HN 0.802 nan 8.360 nan 0.000 0.407 137 V N 2.119 122.044 119.914 0.019 0.000 2.852 137 V HA 0.424 4.544 4.120 -0.000 0.000 0.300 137 V C -1.088 174.973 176.094 -0.055 0.000 1.205 137 V CA -0.689 61.483 62.300 -0.213 0.000 0.940 137 V CB 1.298 32.823 31.823 -0.496 0.000 1.047 137 V HN 0.876 nan 8.190 nan 0.000 0.429 138 W N 0.000 121.265 121.300 -0.059 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.381 57.345 0.060 0.000 1.226 138 W CB 0.000 29.466 29.460 0.011 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535