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 3i9d_1_K 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 L N 2.928 124.141 121.223 -0.017 0.000 2.728 2 L HA -0.185 4.155 4.340 -0.000 0.000 0.527 2 L C 1.065 177.923 176.870 -0.020 0.000 1.002 2 L CA 0.726 55.554 54.840 -0.020 0.000 1.273 2 L CB -0.736 41.308 42.059 -0.025 0.000 1.435 2 L HN 0.677 nan 8.230 nan 0.000 0.711 3 T N -2.593 111.949 114.554 -0.019 0.000 3.054 3 T HA 0.046 4.396 4.350 -0.000 0.000 0.259 3 T C 0.424 175.112 174.700 -0.020 0.000 1.092 3 T CA 0.917 63.005 62.100 -0.019 0.000 1.121 3 T CB 0.387 69.244 68.868 -0.019 0.000 0.912 3 T HN 0.560 nan 8.240 nan 0.000 0.489 4 D N 1.179 121.567 120.400 -0.019 0.000 2.479 4 D HA 0.376 5.016 4.640 -0.000 0.000 0.246 4 D C -2.356 173.935 176.300 -0.015 0.000 1.336 4 D CA -2.200 51.791 54.000 -0.016 0.000 0.967 4 D CB 2.209 43.000 40.800 -0.016 0.000 1.275 4 D HN -0.135 nan 8.370 nan 0.000 0.577 5 P HA -0.034 nan 4.420 nan 0.000 0.213 5 P C 1.559 178.854 177.300 -0.008 0.000 1.170 5 P CA 0.449 63.540 63.100 -0.015 0.000 0.889 5 P CB 0.508 32.203 31.700 -0.009 0.000 0.782 6 I N 0.665 121.249 120.570 0.023 0.000 2.053 6 I HA -0.295 3.875 4.170 -0.000 0.000 0.236 6 I C 2.458 178.570 176.117 -0.009 0.000 1.038 6 I CA 2.156 63.472 61.300 0.027 0.000 1.304 6 I CB -1.777 36.278 38.000 0.092 0.000 1.023 6 I HN -0.125 nan 8.210 nan 0.000 0.395 7 A N -0.295 122.521 122.820 -0.007 0.000 2.042 7 A HA -0.356 3.964 4.320 -0.000 0.000 0.222 7 A C 2.002 179.566 177.584 -0.034 0.000 1.167 7 A CA 2.494 54.517 52.037 -0.023 0.000 0.649 7 A CB -1.215 17.772 19.000 -0.021 0.000 0.809 7 A HN 0.614 nan 8.150 nan 0.000 0.457 8 D N -1.177 119.204 120.400 -0.031 0.000 2.075 8 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 8 D C 1.976 178.250 176.300 -0.044 0.000 0.985 8 D CA 1.752 55.730 54.000 -0.036 0.000 0.834 8 D CB -0.238 40.542 40.800 -0.033 0.000 0.987 8 D HN 0.409 nan 8.370 nan 0.000 0.452 9 M N 0.216 119.787 119.600 -0.048 0.000 2.471 9 M HA -0.289 4.191 4.480 -0.000 0.000 0.260 9 M C 2.109 178.367 176.300 -0.070 0.000 1.065 9 M CA 2.202 57.465 55.300 -0.061 0.000 1.075 9 M CB -0.487 32.070 32.600 -0.072 0.000 1.258 9 M HN 0.243 nan 8.290 nan 0.000 0.457 10 L N -1.174 120.004 121.223 -0.075 0.000 2.064 10 L HA -0.267 4.073 4.340 -0.000 0.000 0.216 10 L C 2.323 179.142 176.870 -0.085 0.000 1.077 10 L CA 2.137 56.923 54.840 -0.089 0.000 0.766 10 L CB -2.010 39.998 42.059 -0.086 0.000 0.890 10 L HN 0.451 nan 8.230 nan 0.000 0.435 11 T N -0.975 113.537 114.554 -0.070 0.000 2.857 11 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 11 T C 2.092 176.754 174.700 -0.063 0.000 1.048 11 T CA 1.011 63.070 62.100 -0.068 0.000 1.139 11 T CB -0.154 68.680 68.868 -0.057 0.000 0.874 11 T HN 0.241 nan 8.240 nan 0.000 0.455 12 R N 0.366 120.833 120.500 -0.055 0.000 2.091 12 R HA -0.004 4.336 4.340 -0.000 0.000 0.238 12 R C 2.293 178.562 176.300 -0.052 0.000 1.136 12 R CA 1.275 57.349 56.100 -0.044 0.000 0.959 12 R CB -0.346 29.933 30.300 -0.035 0.000 0.856 12 R HN 0.405 nan 8.270 nan 0.000 0.437 13 I N -0.231 120.299 120.570 -0.066 0.000 2.202 13 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 13 I C 2.640 178.700 176.117 -0.095 0.000 1.091 13 I CA 0.987 62.240 61.300 -0.078 0.000 1.368 13 I CB -0.335 37.610 38.000 -0.092 0.000 1.058 13 I HN 0.178 nan 8.210 nan 0.000 0.410 14 R N 1.115 121.554 120.500 -0.103 0.000 2.193 14 R HA -0.146 4.194 4.340 -0.000 0.000 0.229 14 R C 1.805 178.041 176.300 -0.106 0.000 1.110 14 R CA 1.158 57.188 56.100 -0.116 0.000 0.988 14 R CB -0.113 30.118 30.300 -0.116 0.000 0.871 14 R HN 0.448 nan 8.270 nan 0.000 0.458 15 N N 0.316 118.966 118.700 -0.084 0.000 2.258 15 N HA -0.043 4.697 4.740 -0.000 0.000 0.183 15 N C 1.693 177.163 175.510 -0.067 0.000 1.029 15 N CA 1.134 54.140 53.050 -0.073 0.000 0.857 15 N CB -0.220 38.235 38.487 -0.054 0.000 1.008 15 N HN 0.196 nan 8.380 nan 0.000 0.433 16 A N 1.120 123.913 122.820 -0.045 0.000 1.927 16 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 16 A C 2.304 179.893 177.584 0.009 0.000 1.185 16 A CA 2.703 54.736 52.037 -0.008 0.000 0.639 16 A CB -1.330 17.674 19.000 0.006 0.000 0.820 16 A HN 0.537 nan 8.150 nan 0.000 0.451 17 T N -2.923 111.598 114.554 -0.055 0.000 2.915 17 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 17 T C 1.838 176.388 174.700 -0.251 0.000 1.071 17 T CA 1.328 63.366 62.100 -0.103 0.000 1.132 17 T CB -0.220 68.516 68.868 -0.219 0.000 0.878 17 T HN 0.311 nan 8.240 nan 0.000 0.479 18 R N 1.285 121.643 120.500 -0.237 0.000 2.148 18 R HA 0.103 4.443 4.340 -0.000 0.000 0.223 18 R C 2.533 178.587 176.300 -0.410 0.000 1.088 18 R CA 0.992 56.904 56.100 -0.314 0.000 0.985 18 R CB -0.886 29.312 30.300 -0.170 0.000 0.880 18 R HN 0.615 nan 8.270 nan 0.000 0.451 19 V N -4.794 114.968 119.914 -0.252 0.000 3.471 19 V HA 0.194 4.314 4.120 -0.000 0.000 0.258 19 V C -0.432 175.665 176.094 0.005 0.000 1.192 19 V CA -0.398 61.834 62.300 -0.114 0.000 1.116 19 V CB -0.665 31.147 31.823 -0.018 0.000 0.792 19 V HN 0.320 nan 8.190 nan 0.000 0.459 20 Y N -0.420 119.971 120.300 0.152 0.000 2.997 20 Y HA -0.100 4.450 4.550 -0.000 0.000 0.116 20 Y C 0.274 176.131 175.900 -0.070 0.000 2.091 20 Y CA 0.714 58.850 58.100 0.060 0.000 1.039 20 Y CB -1.676 36.700 38.460 -0.140 0.000 1.645 20 Y HN 0.553 nan 8.280 nan 0.000 0.338 21 K N 1.079 121.613 120.400 0.224 0.000 2.323 21 K HA 0.406 4.726 4.320 -0.000 0.000 0.259 21 K C 1.103 177.818 176.600 0.192 0.000 0.947 21 K CA -0.504 55.863 56.287 0.134 0.000 0.819 21 K CB 1.378 33.936 32.500 0.096 0.000 1.109 21 K HN 0.277 nan 8.250 nan 0.000 0.429 22 E N 1.757 122.020 120.200 0.105 0.000 2.196 22 E HA -0.279 4.071 4.350 -0.000 0.000 0.222 22 E C -0.374 176.334 176.600 0.180 0.000 1.072 22 E CA 2.273 58.765 56.400 0.153 0.000 0.902 22 E CB 0.098 29.870 29.700 0.119 0.000 0.780 22 E HN 0.659 nan 8.360 nan 0.000 0.467 23 S N -3.411 112.326 115.700 0.062 0.000 2.645 23 S HA 0.469 4.939 4.470 -0.000 0.000 0.268 23 S C -0.711 173.847 174.600 -0.070 0.000 1.110 23 S CA -0.490 57.675 58.200 -0.057 0.000 0.823 23 S CB 1.292 64.271 63.200 -0.370 0.000 1.091 23 S HN 0.283 nan 8.310 nan 0.000 0.466 24 T N -0.775 113.730 114.554 -0.082 0.000 2.901 24 T HA 0.810 5.160 4.350 -0.000 0.000 0.293 24 T C -1.268 173.406 174.700 -0.042 0.000 1.084 24 T CA -0.688 61.385 62.100 -0.046 0.000 1.008 24 T CB 1.339 70.197 68.868 -0.018 0.000 1.170 24 T HN 0.597 nan 8.240 nan 0.000 0.509 25 D N -0.429 119.982 120.400 0.018 0.000 2.487 25 D HA 0.662 5.302 4.640 -0.000 0.000 0.262 25 D C -0.797 175.582 176.300 0.132 0.000 1.130 25 D CA -0.334 53.729 54.000 0.106 0.000 1.038 25 D CB 1.505 42.418 40.800 0.188 0.000 1.142 25 D HN 0.660 nan 8.370 nan 0.000 0.575 26 V N 0.321 120.337 119.914 0.170 0.000 2.923 26 V HA 0.225 4.345 4.120 -0.000 0.000 0.261 26 V C -2.914 173.077 176.094 -0.172 0.000 1.271 26 V CA -1.446 60.849 62.300 -0.009 0.000 0.932 26 V CB 1.453 33.253 31.823 -0.038 0.000 1.083 26 V HN 0.325 nan 8.190 nan 0.000 0.481 27 P HA 0.018 nan 4.420 nan 0.000 0.263 27 P C 0.297 177.448 177.300 -0.249 0.000 1.145 27 P CA 1.560 64.289 63.100 -0.617 0.000 0.755 27 P CB 0.326 31.694 31.700 -0.553 0.000 0.746 28 A N 3.283 126.006 122.820 -0.162 0.000 2.448 28 A HA 0.443 4.763 4.320 -0.000 0.000 0.239 28 A C 0.482 178.042 177.584 -0.039 0.000 1.080 28 A CA 0.776 52.781 52.037 -0.054 0.000 0.779 28 A CB 0.023 19.026 19.000 0.003 0.000 1.026 28 A HN 0.480 nan 8.150 nan 0.000 0.499 29 S N -0.139 115.557 115.700 -0.007 0.000 2.551 29 S HA 0.221 4.691 4.470 -0.000 0.000 0.325 29 S C 0.655 175.285 174.600 0.051 0.000 0.963 29 S CA -0.218 57.996 58.200 0.022 0.000 0.876 29 S CB 0.412 63.629 63.200 0.027 0.000 1.132 29 S HN 0.908 nan 8.310 nan 0.000 0.458 30 R N 1.991 122.532 120.500 0.068 0.000 2.224 30 R HA -0.225 4.115 4.340 -0.000 0.000 0.255 30 R C 1.670 178.036 176.300 0.111 0.000 1.130 30 R CA 2.815 58.966 56.100 0.085 0.000 0.957 30 R CB -0.482 29.872 30.300 0.091 0.000 0.907 30 R HN 0.688 nan 8.270 nan 0.000 0.446 31 F N 1.329 121.268 119.950 -0.019 0.000 2.113 31 F HA -0.105 4.422 4.527 -0.000 0.000 0.297 31 F C 1.948 177.721 175.800 -0.045 0.000 1.103 31 F CA 1.441 59.427 58.000 -0.024 0.000 1.248 31 F CB -0.072 38.915 39.000 -0.021 0.000 0.999 31 F HN -0.098 nan 8.300 nan 0.000 0.475 32 K N 0.372 120.776 120.400 0.007 0.000 2.281 32 K HA -0.193 4.127 4.320 -0.000 0.000 0.203 32 K C 1.739 178.203 176.600 -0.227 0.000 1.046 32 K CA 1.616 57.830 56.287 -0.122 0.000 0.938 32 K CB -0.313 32.152 32.500 -0.059 0.000 0.737 32 K HN 0.529 nan 8.250 nan 0.000 0.458 33 E N 0.700 120.787 120.200 -0.188 0.000 2.045 33 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 33 E C 1.748 178.216 176.600 -0.220 0.000 0.968 33 E CA 0.114 56.373 56.400 -0.234 0.000 0.813 33 E CB 0.026 29.684 29.700 -0.069 0.000 0.780 33 E HN 0.201 nan 8.360 nan 0.000 0.455 34 E N 0.754 120.857 120.200 -0.162 0.000 2.301 34 E HA -0.227 4.123 4.350 -0.000 0.000 0.202 34 E C 2.043 178.511 176.600 -0.219 0.000 1.017 34 E CA 1.032 57.345 56.400 -0.146 0.000 0.831 34 E CB -0.156 29.461 29.700 -0.139 0.000 0.742 34 E HN 0.399 nan 8.360 nan 0.000 0.491 35 I N 0.058 120.425 120.570 -0.340 0.000 2.385 35 I HA -0.168 4.002 4.170 -0.000 0.000 0.244 35 I C 2.496 178.474 176.117 -0.230 0.000 1.089 35 I CA 0.310 61.417 61.300 -0.321 0.000 1.410 35 I CB -0.178 37.564 38.000 -0.431 0.000 1.117 35 I HN 0.010 nan 8.210 nan 0.000 0.429 36 L N 0.677 121.722 121.223 -0.298 0.000 2.012 36 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 36 L C 2.836 179.577 176.870 -0.215 0.000 1.073 36 L CA 1.487 56.122 54.840 -0.342 0.000 0.748 36 L CB -0.586 41.070 42.059 -0.672 0.000 0.891 36 L HN 0.254 nan 8.230 nan 0.000 0.431 37 R N 0.707 121.108 120.500 -0.164 0.000 2.113 37 R HA -0.232 4.108 4.340 -0.000 0.000 0.244 37 R C 2.240 178.594 176.300 0.090 0.000 1.142 37 R CA 1.965 58.139 56.100 0.123 0.000 0.953 37 R CB -0.397 29.982 30.300 0.131 0.000 0.860 37 R HN 0.349 nan 8.270 nan 0.000 0.438 38 I N 0.900 121.483 120.570 0.022 0.000 2.423 38 I HA -0.269 3.901 4.170 -0.000 0.000 0.254 38 I C 1.719 177.890 176.117 0.089 0.000 1.151 38 I CA 0.847 62.172 61.300 0.041 0.000 1.421 38 I CB -0.122 37.882 38.000 0.007 0.000 1.079 38 I HN 0.211 nan 8.210 nan 0.000 0.431 39 L N 0.229 121.502 121.223 0.083 0.000 2.478 39 L HA 0.008 4.348 4.340 -0.000 0.000 0.223 39 L C 2.372 179.351 176.870 0.182 0.000 1.140 39 L CA 1.022 55.966 54.840 0.172 0.000 0.842 39 L CB -0.638 41.474 42.059 0.088 0.000 0.953 39 L HN 0.140 nan 8.230 nan 0.000 0.452 40 A N -0.555 122.353 122.820 0.147 0.000 1.862 40 A HA -0.063 4.257 4.320 -0.000 0.000 0.211 40 A C 2.377 180.014 177.584 0.089 0.000 1.220 40 A CA 0.534 52.659 52.037 0.146 0.000 0.616 40 A CB -0.396 18.732 19.000 0.213 0.000 0.878 40 A HN 0.212 nan 8.150 nan 0.000 0.453 41 R N 0.027 120.576 120.500 0.082 0.000 2.200 41 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 41 R C 0.680 176.994 176.300 0.022 0.000 1.127 41 R CA 1.353 57.481 56.100 0.047 0.000 0.989 41 R CB -0.233 30.096 30.300 0.048 0.000 0.869 41 R HN 0.401 nan 8.270 nan 0.000 0.459 42 E N -0.476 119.748 120.200 0.040 0.000 2.479 42 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 42 E C 0.547 177.026 176.600 -0.202 0.000 1.049 42 E CA 0.659 57.049 56.400 -0.016 0.000 0.870 42 E CB 0.189 29.979 29.700 0.150 0.000 0.944 42 E HN 0.539 nan 8.360 nan 0.000 0.492 43 G N 1.198 109.930 108.800 -0.113 0.000 2.225 43 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.264 43 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.264 43 G C 0.365 175.106 174.900 -0.265 0.000 1.060 43 G CA 0.345 45.347 45.100 -0.163 0.000 0.833 43 G HN 0.258 nan 8.290 nan 0.000 0.498 44 F N -0.192 119.765 119.950 0.011 0.000 2.678 44 F HA 0.398 4.925 4.527 -0.000 0.000 0.291 44 F C 1.532 177.315 175.800 -0.028 0.000 1.123 44 F CA 0.419 58.411 58.000 -0.014 0.000 1.395 44 F CB 0.480 39.468 39.000 -0.020 0.000 1.121 44 F HN 0.432 nan 8.300 nan 0.000 0.592 45 I N -3.569 117.101 120.570 0.166 0.000 2.607 45 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 45 I C 0.620 176.815 176.117 0.130 0.000 1.129 45 I CA -0.870 60.506 61.300 0.127 0.000 1.042 45 I CB 2.158 40.238 38.000 0.133 0.000 1.242 45 I HN -0.232 nan 8.210 nan 0.000 0.421 46 K N 3.498 123.980 120.400 0.137 0.000 2.286 46 K HA 0.131 4.451 4.320 -0.000 0.000 0.203 46 K C 0.859 177.544 176.600 0.143 0.000 1.045 46 K CA 1.182 57.543 56.287 0.124 0.000 0.935 46 K CB -0.183 32.401 32.500 0.138 0.000 0.737 46 K HN 1.050 nan 8.250 nan 0.000 0.460 47 G N -0.617 108.315 108.800 0.221 0.000 2.315 47 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.296 47 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.296 47 G C -1.189 173.968 174.900 0.428 0.000 1.289 47 G CA -0.442 44.829 45.100 0.284 0.000 0.996 47 G HN 0.194 nan 8.290 nan 0.000 0.487 48 Y N -1.730 118.673 120.300 0.173 0.000 3.168 48 Y HA 0.888 5.438 4.550 -0.000 0.000 0.291 48 Y C -0.485 175.534 175.900 0.199 0.000 1.801 48 Y CA -0.197 58.018 58.100 0.193 0.000 1.060 48 Y CB 1.261 39.773 38.460 0.087 0.000 1.539 48 Y HN 1.172 nan 8.280 nan 0.000 0.500 49 E N -0.437 119.878 120.200 0.192 0.000 3.287 49 E HA 0.235 4.585 4.350 -0.000 0.000 0.355 49 E C -1.839 174.869 176.600 0.180 0.000 1.027 49 E CA -0.931 55.505 56.400 0.060 0.000 0.840 49 E CB 0.649 30.409 29.700 0.099 0.000 1.273 49 E HN 0.648 nan 8.360 nan 0.000 0.458 50 R N 2.436 123.027 120.500 0.151 0.000 3.400 50 R HA 0.030 4.370 4.340 -0.000 0.000 0.194 50 R C 1.024 177.397 176.300 0.122 0.000 1.676 50 R CA 0.673 56.865 56.100 0.153 0.000 1.105 50 R CB -0.927 29.442 30.300 0.115 0.000 1.241 50 R HN 0.468 nan 8.270 nan 0.000 0.643 51 V N -1.830 118.166 119.914 0.137 0.000 3.709 51 V HA 0.399 4.519 4.120 -0.000 0.000 0.276 51 V C 0.254 176.415 176.094 0.112 0.000 0.967 51 V CA -0.418 61.948 62.300 0.110 0.000 0.944 51 V CB 1.179 33.062 31.823 0.101 0.000 1.243 51 V HN 0.331 nan 8.190 nan 0.000 0.413 52 D N -2.329 118.118 120.400 0.078 0.000 2.602 52 D HA 0.733 5.373 4.640 -0.000 0.000 0.236 52 D C -1.748 174.547 176.300 -0.009 0.000 1.209 52 D CA -0.211 53.834 54.000 0.075 0.000 0.831 52 D CB 2.382 43.218 40.800 0.060 0.000 1.478 52 D HN 0.630 nan 8.370 nan 0.000 0.438 53 V N 2.699 122.600 119.914 -0.022 0.000 2.655 53 V HA 0.241 4.361 4.120 -0.000 0.000 0.301 53 V C -0.805 175.259 176.094 -0.051 0.000 1.082 53 V CA -0.806 61.399 62.300 -0.158 0.000 0.899 53 V CB 1.926 33.392 31.823 -0.595 0.000 1.014 53 V HN 0.837 nan 8.190 nan 0.000 0.429 54 D N 3.676 124.051 120.400 -0.042 0.000 2.931 54 D HA -0.241 4.399 4.640 -0.000 0.000 0.228 54 D C 1.287 177.602 176.300 0.026 0.000 1.180 54 D CA 1.872 55.868 54.000 -0.006 0.000 0.784 54 D CB -0.972 39.824 40.800 -0.008 0.000 1.093 54 D HN 1.612 nan 8.370 nan 0.000 0.421 55 G N -0.553 108.269 108.800 0.037 0.000 2.157 55 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.239 55 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.239 55 G C 0.058 175.004 174.900 0.077 0.000 0.982 55 G CA 0.409 45.538 45.100 0.049 0.000 0.650 55 G HN 0.475 nan 8.290 nan 0.000 0.527 56 K N 1.523 121.997 120.400 0.124 0.000 2.292 56 K HA 0.515 4.835 4.320 -0.000 0.000 0.257 56 K C -2.698 174.065 176.600 0.272 0.000 0.940 56 K CA -2.166 54.228 56.287 0.178 0.000 0.811 56 K CB 2.843 35.484 32.500 0.235 0.000 1.120 56 K HN 0.029 nan 8.250 nan 0.000 0.428 57 P HA -0.010 nan 4.420 nan 0.000 0.266 57 P C -1.267 176.123 177.300 0.149 0.000 1.215 57 P CA 0.353 63.548 63.100 0.159 0.000 0.763 57 P CB 0.318 32.059 31.700 0.068 0.000 0.806 58 Y N 2.009 122.324 120.300 0.024 0.000 2.790 58 Y HA 0.592 5.142 4.550 -0.000 0.000 0.323 58 Y C 0.264 176.183 175.900 0.032 0.000 1.230 58 Y CA -1.037 57.074 58.100 0.017 0.000 1.121 58 Y CB 1.521 39.986 38.460 0.008 0.000 1.328 58 Y HN 0.110 nan 8.280 nan 0.000 0.514 59 L N 2.322 123.671 121.223 0.211 0.000 2.491 59 L HA 0.451 4.791 4.340 -0.000 0.000 0.267 59 L C -0.880 176.052 176.870 0.105 0.000 0.971 59 L CA -0.899 54.031 54.840 0.149 0.000 0.857 59 L CB 1.477 43.584 42.059 0.081 0.000 1.226 59 L HN 0.401 nan 8.230 nan 0.000 0.408 60 R N 2.409 122.956 120.500 0.078 0.000 2.351 60 R HA 0.275 4.615 4.340 -0.000 0.000 0.318 60 R C -0.591 175.638 176.300 -0.117 0.000 1.055 60 R CA -0.303 55.740 56.100 -0.095 0.000 0.968 60 R CB 1.233 31.432 30.300 -0.169 0.000 0.974 60 R HN 0.270 nan 8.270 nan 0.000 0.439 61 V N 6.407 126.224 119.914 -0.160 0.000 2.277 61 V HA 0.138 4.258 4.120 -0.000 0.000 0.269 61 V C -0.428 175.591 176.094 -0.126 0.000 1.036 61 V CA -0.743 61.526 62.300 -0.052 0.000 0.821 61 V CB 0.294 32.103 31.823 -0.023 0.000 1.052 61 V HN 0.530 nan 8.190 nan 0.000 0.462 62 Y N 5.189 125.563 120.300 0.124 0.000 2.674 62 Y HA 0.185 4.735 4.550 -0.000 0.000 0.354 62 Y C 0.450 176.419 175.900 0.114 0.000 1.089 62 Y CA -0.496 57.673 58.100 0.115 0.000 1.444 62 Y CB -0.001 38.517 38.460 0.097 0.000 1.187 62 Y HN 0.348 nan 8.280 nan 0.000 0.523 63 L N 3.851 125.196 121.223 0.203 0.000 2.439 63 L HA 0.214 4.554 4.340 -0.000 0.000 0.269 63 L C 0.288 177.258 176.870 0.166 0.000 1.179 63 L CA -0.519 54.385 54.840 0.106 0.000 0.828 63 L CB 0.465 42.521 42.059 -0.004 0.000 1.106 63 L HN 0.519 nan 8.230 nan 0.000 0.467 64 K N 1.084 121.465 120.400 -0.031 0.000 2.156 64 K HA 0.491 4.811 4.320 -0.000 0.000 0.250 64 K C -1.112 175.388 176.600 -0.166 0.000 0.955 64 K CA -0.368 55.958 56.287 0.066 0.000 0.855 64 K CB 1.414 33.945 32.500 0.052 0.000 1.101 64 K HN 0.330 nan 8.250 nan 0.000 0.434 65 Y N -0.009 120.342 120.300 0.084 0.000 3.253 65 Y HA 0.555 5.105 4.550 -0.000 0.000 0.267 65 Y C 0.795 176.725 175.900 0.050 0.000 2.071 65 Y CA -0.272 57.884 58.100 0.093 0.000 0.845 65 Y CB 0.453 38.988 38.460 0.126 0.000 1.446 65 Y HN 0.731 nan 8.280 nan 0.000 0.587 66 G N -0.580 108.361 108.800 0.235 0.000 2.947 66 G HA2 0.560 4.520 3.960 -0.000 0.000 0.293 66 G HA3 0.560 4.520 3.960 -0.000 0.000 0.293 66 G C -2.863 172.071 174.900 0.056 0.000 1.243 66 G CA -1.104 44.064 45.100 0.112 0.000 0.802 66 G HN 0.247 nan 8.290 nan 0.000 0.560 67 P HA 0.341 nan 4.420 nan 0.000 0.300 67 P C -0.594 176.698 177.300 -0.012 0.000 1.356 67 P CA -0.608 62.497 63.100 0.009 0.000 0.823 67 P CB 1.654 33.365 31.700 0.019 0.000 0.934 68 R N 4.009 124.485 120.500 -0.041 0.000 2.723 68 R HA -0.028 4.312 4.340 -0.000 0.000 0.358 68 R C 0.112 176.394 176.300 -0.030 0.000 0.966 68 R CA -0.003 56.062 56.100 -0.059 0.000 1.022 68 R CB -0.028 30.229 30.300 -0.072 0.000 0.945 68 R HN 0.387 nan 8.270 nan 0.000 0.420 69 R N 1.785 122.275 120.500 -0.016 0.000 3.064 69 R HA -0.046 4.294 4.340 -0.000 0.000 0.280 69 R C -0.102 176.196 176.300 -0.003 0.000 1.182 69 R CA 0.430 56.531 56.100 0.001 0.000 1.155 69 R CB 0.199 30.509 30.300 0.017 0.000 1.112 69 R HN 0.650 nan 8.270 nan 0.000 0.564 70 Q N -0.790 119.013 119.800 0.005 0.000 2.347 70 Q HA 0.637 4.977 4.340 -0.000 0.000 0.271 70 Q C -0.293 175.711 176.000 0.008 0.000 1.064 70 Q CA -0.655 55.150 55.803 0.003 0.000 0.800 70 Q CB 2.446 31.186 28.738 0.003 0.000 1.304 70 Q HN 0.718 nan 8.270 nan 0.000 0.438 71 G N 1.565 110.368 108.800 0.006 0.000 2.362 71 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.517 71 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.517 71 G C -2.835 172.071 174.900 0.010 0.000 1.256 71 G CA -0.937 44.169 45.100 0.009 0.000 1.027 71 G HN 0.591 nan 8.290 nan 0.000 0.491 72 P HA 0.399 nan 4.420 nan 0.000 0.268 72 P C -0.110 177.202 177.300 0.020 0.000 1.208 72 P CA 1.267 64.376 63.100 0.015 0.000 0.777 72 P CB 0.424 32.134 31.700 0.017 0.000 0.875 73 D N 1.651 122.064 120.400 0.022 0.000 3.082 73 D HA -0.117 4.523 4.640 -0.000 0.000 0.234 73 D C -1.292 175.021 176.300 0.022 0.000 1.159 73 D CA 0.265 54.283 54.000 0.030 0.000 0.875 73 D CB -0.450 40.376 40.800 0.044 0.000 0.946 73 D HN 0.251 nan 8.370 nan 0.000 0.411 74 P HA -0.118 nan 4.420 nan 0.000 0.225 74 P C 0.436 177.710 177.300 -0.043 0.000 1.156 74 P CA 0.252 63.342 63.100 -0.016 0.000 0.787 74 P CB 0.138 31.823 31.700 -0.024 0.000 0.802 75 R N 1.621 122.090 120.500 -0.052 0.000 2.505 75 R HA -0.036 4.304 4.340 -0.000 0.000 0.274 75 R C -1.441 174.779 176.300 -0.135 0.000 0.955 75 R CA -0.538 55.468 56.100 -0.156 0.000 1.109 75 R CB -0.728 29.563 30.300 -0.015 0.000 0.890 75 R HN 0.296 nan 8.270 nan 0.000 0.415 76 P HA -0.123 nan 4.420 nan 0.000 0.302 76 P C -0.421 176.921 177.300 0.070 0.000 1.301 76 P CA 0.301 63.342 63.100 -0.099 0.000 0.770 76 P CB 0.468 32.081 31.700 -0.146 0.000 1.458 77 E N -1.473 118.805 120.200 0.129 0.000 2.334 77 E HA 0.209 4.559 4.350 -0.000 0.000 0.256 77 E C -0.559 176.150 176.600 0.181 0.000 0.958 77 E CA -0.682 55.825 56.400 0.179 0.000 0.821 77 E CB 1.082 30.878 29.700 0.159 0.000 1.269 77 E HN 0.222 nan 8.360 nan 0.000 0.413 78 Q N 0.737 120.548 119.800 0.019 0.000 2.274 78 Q HA 0.239 4.579 4.340 -0.000 0.000 0.260 78 Q C 0.741 176.530 176.000 -0.350 0.000 0.974 78 Q CA -0.305 55.415 55.803 -0.138 0.000 0.876 78 Q CB 2.082 30.703 28.738 -0.195 0.000 1.297 78 Q HN 0.491 nan 8.270 nan 0.000 0.446 79 V N 1.519 121.329 119.914 -0.173 0.000 2.453 79 V HA -0.056 4.064 4.120 -0.000 0.000 0.247 79 V C 0.967 177.099 176.094 0.063 0.000 1.048 79 V CA 1.372 63.646 62.300 -0.044 0.000 1.049 79 V CB 0.045 31.881 31.823 0.021 0.000 0.672 79 V HN 0.574 nan 8.190 nan 0.000 0.457 80 I N 0.000 120.537 120.570 -0.055 0.000 2.405 80 I HA 0.311 4.481 4.170 -0.000 0.000 0.280 80 I C 0.602 176.629 176.117 -0.150 0.000 1.027 80 I CA -0.410 60.852 61.300 -0.064 0.000 1.161 80 I CB 1.228 39.123 38.000 -0.174 0.000 1.300 80 I HN 0.218 nan 8.210 nan 0.000 0.463 81 H N 3.124 122.193 119.070 -0.001 0.000 2.544 81 H HA 0.146 4.702 4.556 -0.000 0.000 0.269 81 H C 0.260 175.434 175.328 -0.258 0.000 0.970 81 H CA 0.482 56.501 56.048 -0.048 0.000 1.219 81 H CB 0.023 29.849 29.762 0.107 0.000 1.421 81 H HN 0.598 nan 8.280 nan 0.000 0.555 82 H N -0.678 118.109 119.070 -0.472 0.000 3.026 82 H HA 0.455 5.011 4.556 -0.000 0.000 0.352 82 H C -1.725 173.227 175.328 -0.627 0.000 1.090 82 H CA -1.044 54.547 56.048 -0.762 0.000 1.268 82 H CB 1.824 30.595 29.762 -1.652 0.000 1.816 82 H HN 0.162 nan 8.280 nan 0.000 0.518 83 I N 5.912 126.462 120.570 -0.033 0.000 2.667 83 I HA 0.408 4.578 4.170 -0.000 0.000 0.288 83 I C -1.976 174.131 176.117 -0.017 0.000 1.267 83 I CA -0.425 60.788 61.300 -0.144 0.000 1.055 83 I CB 1.360 39.224 38.000 -0.225 0.000 1.294 83 I HN 0.882 nan 8.210 nan 0.000 0.429 84 R N 5.420 125.917 120.500 -0.005 0.000 2.663 84 R HA 0.549 4.889 4.340 -0.000 0.000 0.267 84 R C -1.551 174.742 176.300 -0.012 0.000 1.038 84 R CA -1.062 55.037 56.100 -0.001 0.000 0.886 84 R CB 1.475 31.791 30.300 0.027 0.000 1.249 84 R HN 0.686 nan 8.270 nan 0.000 0.463 85 R N 1.480 121.967 120.500 -0.021 0.000 2.615 85 R HA 0.251 4.591 4.340 -0.000 0.000 0.270 85 R C 0.060 176.356 176.300 -0.006 0.000 1.081 85 R CA -0.225 55.865 56.100 -0.017 0.000 1.154 85 R CB 0.570 30.859 30.300 -0.019 0.000 1.063 85 R HN 0.668 nan 8.270 nan 0.000 0.519 86 I N 0.049 120.614 120.570 -0.007 0.000 4.716 86 I HA 0.059 4.229 4.170 -0.000 0.000 0.240 86 I C 0.402 176.501 176.117 -0.030 0.000 1.006 86 I CA 0.228 61.522 61.300 -0.010 0.000 1.875 86 I CB -1.156 36.842 38.000 -0.003 0.000 1.537 86 I HN 0.570 nan 8.210 nan 0.000 0.461 87 S N 3.164 118.840 115.700 -0.041 0.000 2.571 87 S HA 0.012 4.482 4.470 -0.000 0.000 0.297 87 S C 0.061 174.626 174.600 -0.059 0.000 1.234 87 S CA 0.204 58.355 58.200 -0.082 0.000 1.120 87 S CB -0.516 62.621 63.200 -0.105 0.000 0.923 87 S HN 0.166 nan 8.310 nan 0.000 0.504 88 K N 5.220 125.581 120.400 -0.066 0.000 2.185 88 K HA 0.417 4.737 4.320 -0.000 0.000 0.240 88 K C -1.533 175.033 176.600 -0.057 0.000 0.983 88 K CA -2.424 53.835 56.287 -0.048 0.000 0.873 88 K CB 1.082 33.558 32.500 -0.040 0.000 1.118 88 K HN 0.305 nan 8.250 nan 0.000 0.441 89 P HA -0.166 nan 4.420 nan 0.000 0.218 89 P C 1.040 178.317 177.300 -0.039 0.000 1.148 89 P CA 1.374 64.451 63.100 -0.039 0.000 0.822 89 P CB 0.183 31.865 31.700 -0.029 0.000 0.784 90 G N -0.385 108.393 108.800 -0.038 0.000 2.394 90 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.215 90 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.215 90 G C 1.029 175.903 174.900 -0.043 0.000 1.165 90 G CA 0.030 45.109 45.100 -0.035 0.000 0.784 90 G HN 0.262 nan 8.290 nan 0.000 0.535 91 R N 0.249 120.713 120.500 -0.059 0.000 2.473 91 R HA 0.317 4.657 4.340 -0.000 0.000 0.303 91 R C -0.685 175.538 176.300 -0.128 0.000 1.002 91 R CA -0.791 55.263 56.100 -0.077 0.000 0.884 91 R CB 0.813 31.076 30.300 -0.062 0.000 1.173 91 R HN -0.035 nan 8.270 nan 0.000 0.464 92 R N 2.289 122.677 120.500 -0.187 0.000 2.490 92 R HA 0.267 4.607 4.340 -0.000 0.000 0.280 92 R C -0.597 175.413 176.300 -0.483 0.000 1.077 92 R CA -0.486 55.391 56.100 -0.372 0.000 1.065 92 R CB 1.467 31.480 30.300 -0.478 0.000 1.003 92 R HN 0.292 nan 8.270 nan 0.000 0.470 93 V N 5.302 124.896 119.914 -0.534 0.000 2.326 93 V HA 0.259 4.379 4.120 -0.000 0.000 0.281 93 V C -1.115 174.762 176.094 -0.362 0.000 1.015 93 V CA -0.661 61.426 62.300 -0.355 0.000 0.823 93 V CB 0.766 32.497 31.823 -0.153 0.000 1.009 93 V HN 0.497 nan 8.190 nan 0.000 0.436 94 Y N 4.197 124.502 120.300 0.009 0.000 2.388 94 Y HA 0.580 5.130 4.550 -0.000 0.000 0.328 94 Y C 0.133 176.039 175.900 0.011 0.000 0.963 94 Y CA -1.281 56.825 58.100 0.010 0.000 1.240 94 Y CB 1.926 40.389 38.460 0.005 0.000 1.118 94 Y HN 0.491 nan 8.280 nan 0.000 0.484 95 V N 0.600 120.612 119.914 0.164 0.000 2.435 95 V HA 0.984 5.104 4.120 -0.000 0.000 0.290 95 V C 0.476 176.619 176.094 0.081 0.000 1.030 95 V CA -0.804 61.554 62.300 0.096 0.000 0.881 95 V CB 1.212 33.074 31.823 0.065 0.000 0.983 95 V HN 0.798 nan 8.190 nan 0.000 0.445 96 G N 2.004 110.840 108.800 0.059 0.000 2.572 96 G HA2 0.371 4.331 3.960 -0.000 0.000 0.261 96 G HA3 0.371 4.331 3.960 -0.000 0.000 0.261 96 G C 0.766 175.688 174.900 0.035 0.000 1.197 96 G CA 0.099 45.224 45.100 0.041 0.000 0.870 96 G HN 1.092 nan 8.290 nan 0.000 0.548 97 V N 0.865 120.796 119.914 0.028 0.000 2.231 97 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 97 V C 2.869 178.977 176.094 0.023 0.000 1.054 97 V CA 2.788 65.103 62.300 0.025 0.000 1.015 97 V CB -0.557 31.278 31.823 0.020 0.000 0.638 97 V HN 0.842 nan 8.190 nan 0.000 0.444 98 K N -0.108 120.304 120.400 0.019 0.000 2.286 98 K HA -0.161 4.159 4.320 -0.000 0.000 0.203 98 K C 0.525 177.136 176.600 0.018 0.000 1.045 98 K CA 1.414 57.711 56.287 0.017 0.000 0.935 98 K CB -0.200 32.308 32.500 0.014 0.000 0.737 98 K HN 0.668 nan 8.250 nan 0.000 0.460 99 E N 1.211 121.425 120.200 0.023 0.000 2.261 99 E HA 0.316 4.666 4.350 -0.000 0.000 0.239 99 E C -0.806 175.811 176.600 0.028 0.000 0.991 99 E CA -0.026 56.389 56.400 0.025 0.000 0.847 99 E CB 0.587 30.304 29.700 0.029 0.000 1.223 99 E HN 0.112 nan 8.360 nan 0.000 0.446 100 I N 2.386 122.970 120.570 0.024 0.000 2.607 100 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 100 I C -2.180 173.950 176.117 0.022 0.000 1.129 100 I CA -2.506 58.810 61.300 0.026 0.000 1.042 100 I CB 2.047 40.063 38.000 0.027 0.000 1.242 100 I HN 0.221 nan 8.210 nan 0.000 0.421 101 P HA 0.107 nan 4.420 nan 0.000 0.270 101 P C -0.674 176.636 177.300 0.017 0.000 1.221 101 P CA -0.233 62.881 63.100 0.022 0.000 0.788 101 P CB 0.355 32.072 31.700 0.029 0.000 0.904 102 R N -0.359 120.146 120.500 0.009 0.000 2.795 102 R HA 0.344 4.684 4.340 -0.000 0.000 0.320 102 R C -0.948 175.339 176.300 -0.021 0.000 1.223 102 R CA -0.645 55.453 56.100 -0.004 0.000 1.305 102 R CB -0.627 29.667 30.300 -0.011 0.000 1.318 102 R HN 0.045 nan 8.270 nan 0.000 0.636 103 V N 1.894 121.806 119.914 -0.003 0.000 2.889 103 V HA -0.226 3.894 4.120 -0.000 0.000 0.293 103 V C 1.305 177.312 176.094 -0.146 0.000 1.273 103 V CA 0.804 63.093 62.300 -0.018 0.000 1.365 103 V CB -0.632 31.228 31.823 0.062 0.000 0.837 103 V HN 0.866 nan 8.190 nan 0.000 0.492 104 R N 3.162 123.474 120.500 -0.313 0.000 3.387 104 R HA -0.208 4.132 4.340 -0.000 0.000 0.254 104 R C 0.371 176.504 176.300 -0.279 0.000 1.006 104 R CA 0.556 56.347 56.100 -0.514 0.000 0.677 104 R CB -0.775 28.940 30.300 -0.974 0.000 1.063 104 R HN 0.794 nan 8.270 nan 0.000 0.453 105 R N -1.313 119.087 120.500 -0.167 0.000 2.730 105 R HA -0.214 4.126 4.340 -0.000 0.000 0.290 105 R C 1.151 177.402 176.300 -0.081 0.000 0.964 105 R CA 1.401 57.438 56.100 -0.104 0.000 0.782 105 R CB -1.943 28.296 30.300 -0.103 0.000 2.060 105 R HN 0.892 nan 8.270 nan 0.000 0.503 106 G N 1.294 110.063 108.800 -0.051 0.000 2.826 106 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.235 106 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.235 106 G C 1.354 176.245 174.900 -0.014 0.000 1.159 106 G CA 0.638 45.724 45.100 -0.025 0.000 0.756 106 G HN 0.452 nan 8.290 nan 0.000 0.525 107 L N 1.087 122.286 121.223 -0.040 0.000 2.064 107 L HA -0.016 4.324 4.340 -0.000 0.000 0.216 107 L C 2.176 179.086 176.870 0.068 0.000 1.077 107 L CA 1.604 56.438 54.840 -0.011 0.000 0.766 107 L CB -1.187 40.832 42.059 -0.065 0.000 0.890 107 L HN 0.591 nan 8.230 nan 0.000 0.435 108 G N -1.023 107.814 108.800 0.061 0.000 2.488 108 G HA2 0.507 4.467 3.960 -0.000 0.000 0.318 108 G HA3 0.507 4.467 3.960 -0.000 0.000 0.318 108 G C -0.910 174.085 174.900 0.159 0.000 1.188 108 G CA -0.557 44.657 45.100 0.189 0.000 0.944 108 G HN 0.033 nan 8.290 nan 0.000 0.495 109 I N -0.234 120.456 120.570 0.201 0.000 2.488 109 I HA 0.630 4.800 4.170 -0.000 0.000 0.299 109 I C 0.078 176.230 176.117 0.060 0.000 0.984 109 I CA -1.099 60.283 61.300 0.137 0.000 1.250 109 I CB 1.901 40.022 38.000 0.202 0.000 1.389 109 I HN 0.474 nan 8.210 nan 0.000 0.488 110 A N 8.606 131.453 122.820 0.045 0.000 2.978 110 A HA 0.459 4.779 4.320 -0.000 0.000 0.341 110 A C -0.126 177.469 177.584 0.019 0.000 1.105 110 A CA -0.549 51.502 52.037 0.024 0.000 0.819 110 A CB -0.266 18.752 19.000 0.031 0.000 1.080 110 A HN 0.679 nan 8.150 nan 0.000 0.476 111 I N 1.419 121.990 120.570 0.002 0.000 2.948 111 I HA 0.056 4.226 4.170 -0.000 0.000 0.303 111 I C -0.189 175.939 176.117 0.018 0.000 1.224 111 I CA 0.829 62.127 61.300 -0.003 0.000 1.442 111 I CB 0.510 38.486 38.000 -0.040 0.000 1.328 111 I HN 0.627 nan 8.210 nan 0.000 0.578 112 L N 3.272 124.515 121.223 0.034 0.000 2.905 112 L HA 0.337 4.677 4.340 -0.000 0.000 0.260 112 L C -0.516 176.410 176.870 0.092 0.000 0.933 112 L CA -0.410 54.470 54.840 0.068 0.000 1.034 112 L CB 1.124 43.220 42.059 0.062 0.000 1.550 112 L HN 0.392 nan 8.230 nan 0.000 0.480 113 S N 1.794 117.583 115.700 0.148 0.000 2.549 113 S HA 0.721 5.191 4.470 -0.000 0.000 0.286 113 S C 0.353 175.025 174.600 0.120 0.000 1.314 113 S CA 0.795 59.099 58.200 0.175 0.000 1.062 113 S CB 0.143 63.512 63.200 0.281 0.000 0.865 113 S HN 1.257 nan 8.310 nan 0.000 0.498 114 T N 1.078 115.688 114.554 0.093 0.000 2.778 114 T HA 0.443 4.793 4.350 -0.000 0.000 0.293 114 T C 1.184 175.910 174.700 0.044 0.000 1.144 114 T CA -0.297 61.839 62.100 0.059 0.000 1.010 114 T CB 0.680 69.577 68.868 0.047 0.000 1.325 114 T HN 0.352 nan 8.240 nan 0.000 0.515 115 S N 0.650 116.364 115.700 0.023 0.000 2.374 115 S HA -0.068 4.402 4.470 -0.000 0.000 0.227 115 S C 1.404 176.019 174.600 0.024 0.000 1.037 115 S CA 1.033 59.242 58.200 0.014 0.000 1.024 115 S CB -0.343 62.860 63.200 0.004 0.000 0.861 115 S HN 0.611 nan 8.310 nan 0.000 0.456 116 K N 1.574 121.991 120.400 0.028 0.000 2.596 116 K HA 0.381 4.701 4.320 -0.000 0.000 0.211 116 K C 0.992 177.616 176.600 0.040 0.000 1.046 116 K CA 0.333 56.638 56.287 0.030 0.000 1.202 116 K CB -0.375 32.139 32.500 0.024 0.000 0.925 116 K HN 0.418 nan 8.250 nan 0.000 0.486 117 G N 0.021 108.854 108.800 0.054 0.000 2.627 117 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.214 117 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.214 117 G C -0.760 174.185 174.900 0.075 0.000 1.331 117 G CA -0.690 44.453 45.100 0.071 0.000 0.891 117 G HN -0.029 nan 8.290 nan 0.000 0.539 118 V N 1.047 120.998 119.914 0.062 0.000 2.488 118 V HA 0.606 4.726 4.120 -0.000 0.000 0.277 118 V C 0.736 176.840 176.094 0.018 0.000 1.046 118 V CA 0.412 62.730 62.300 0.030 0.000 0.986 118 V CB 0.248 32.038 31.823 -0.054 0.000 0.989 118 V HN 0.864 nan 8.190 nan 0.000 0.475 119 L N 3.090 124.327 121.223 0.024 0.000 2.465 119 L HA 0.699 5.038 4.340 -0.000 0.000 0.257 119 L C 0.311 177.197 176.870 0.027 0.000 0.988 119 L CA -0.875 53.980 54.840 0.025 0.000 0.827 119 L CB 2.046 44.123 42.059 0.030 0.000 1.397 119 L HN 0.617 nan 8.230 nan 0.000 0.410 120 T N -3.402 111.170 114.554 0.031 0.000 2.667 120 T HA 0.065 4.415 4.350 -0.000 0.000 0.305 120 T C 0.890 175.612 174.700 0.036 0.000 1.022 120 T CA 0.286 62.409 62.100 0.038 0.000 0.995 120 T CB 0.474 69.373 68.868 0.051 0.000 1.026 120 T HN 0.801 nan 8.240 nan 0.000 0.527 121 D N 0.858 121.282 120.400 0.039 0.000 2.106 121 D HA -0.193 4.447 4.640 -0.000 0.000 0.191 121 D C 2.021 178.339 176.300 0.030 0.000 0.997 121 D CA 1.344 55.365 54.000 0.034 0.000 0.834 121 D CB -0.463 40.358 40.800 0.035 0.000 0.956 121 D HN 0.629 nan 8.370 nan 0.000 0.448 122 R N 0.996 121.514 120.500 0.030 0.000 2.151 122 R HA -0.115 4.225 4.340 -0.000 0.000 0.220 122 R C 2.559 178.873 176.300 0.023 0.000 1.120 122 R CA 1.579 57.693 56.100 0.024 0.000 0.882 122 R CB -0.530 29.784 30.300 0.024 0.000 0.806 122 R HN 0.271 nan 8.270 nan 0.000 0.440 123 E N 0.444 120.659 120.200 0.024 0.000 2.196 123 E HA -0.354 3.996 4.350 -0.000 0.000 0.222 123 E C 2.031 178.645 176.600 0.023 0.000 1.072 123 E CA 1.808 58.221 56.400 0.023 0.000 0.902 123 E CB -0.377 29.338 29.700 0.025 0.000 0.780 123 E HN 0.494 nan 8.360 nan 0.000 0.467 124 A N 1.071 123.906 122.820 0.027 0.000 1.883 124 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 124 A C 2.129 179.727 177.584 0.024 0.000 1.186 124 A CA 1.773 53.827 52.037 0.028 0.000 0.624 124 A CB -0.523 18.497 19.000 0.033 0.000 0.822 124 A HN 0.111 nan 8.150 nan 0.000 0.444 125 R N -0.454 120.060 120.500 0.023 0.000 2.081 125 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 125 R C 2.394 178.704 176.300 0.016 0.000 1.131 125 R CA 1.744 57.856 56.100 0.019 0.000 0.960 125 R CB -0.243 30.068 30.300 0.018 0.000 0.856 125 R HN 0.621 nan 8.270 nan 0.000 0.436 126 K N 0.437 120.846 120.400 0.016 0.000 1.977 126 K HA -0.179 4.141 4.320 -0.000 0.000 0.218 126 K C 1.859 178.467 176.600 0.013 0.000 1.051 126 K CA 1.375 57.670 56.287 0.014 0.000 0.953 126 K CB -0.204 32.304 32.500 0.014 0.000 0.727 126 K HN 0.150 nan 8.250 nan 0.000 0.445 127 L N 0.973 122.205 121.223 0.015 0.000 2.450 127 L HA -0.057 4.283 4.340 -0.000 0.000 0.224 127 L C 0.562 177.440 176.870 0.014 0.000 1.149 127 L CA 1.726 56.574 54.840 0.015 0.000 0.816 127 L CB -1.658 40.411 42.059 0.017 0.000 0.932 127 L HN 0.705 nan 8.230 nan 0.000 0.449 128 G N -0.406 108.403 108.800 0.015 0.000 2.547 128 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.226 128 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.226 128 G C 0.388 175.297 174.900 0.014 0.000 0.871 128 G CA 0.397 45.506 45.100 0.014 0.000 1.142 128 G HN 0.350 nan 8.290 nan 0.000 0.362 129 V N -0.056 119.868 119.914 0.018 0.000 5.792 129 V HA 0.900 5.020 4.120 -0.000 0.000 0.101 129 V C 1.867 177.975 176.094 0.024 0.000 1.094 129 V CA 1.078 63.389 62.300 0.018 0.000 0.923 129 V CB -0.226 31.610 31.823 0.020 0.000 1.282 129 V HN 2.738 nan 8.190 nan 0.000 0.679 130 G N -0.618 108.202 108.800 0.033 0.000 2.756 130 G HA2 0.461 4.421 3.960 -0.000 0.000 0.678 130 G HA3 0.461 4.421 3.960 -0.000 0.000 0.678 130 G C 0.216 175.148 174.900 0.055 0.000 1.349 130 G CA 0.096 45.223 45.100 0.045 0.000 0.847 130 G HN 2.497 nan 8.290 nan 0.000 0.548 131 G N -1.096 107.755 108.800 0.086 0.000 2.512 131 G HA2 0.550 4.510 3.960 -0.000 0.000 0.181 131 G HA3 0.550 4.510 3.960 -0.000 0.000 0.181 131 G C -0.582 174.451 174.900 0.222 0.000 1.173 131 G CA 0.405 45.574 45.100 0.116 0.000 0.988 131 G HN 1.278 nan 8.290 nan 0.000 0.485 132 E N 0.973 121.333 120.200 0.266 0.000 1.944 132 E HA 0.261 4.611 4.350 -0.000 0.000 0.272 132 E C 0.217 176.905 176.600 0.146 0.000 1.195 132 E CA -0.398 56.174 56.400 0.286 0.000 0.926 132 E CB 0.117 29.998 29.700 0.301 0.000 1.051 132 E HN 0.433 nan 8.360 nan 0.000 0.404 133 L N 6.742 128.021 121.223 0.093 0.000 2.698 133 L HA -0.087 4.253 4.340 -0.000 0.000 0.272 133 L C 0.944 177.841 176.870 0.046 0.000 1.154 133 L CA -0.544 54.332 54.840 0.059 0.000 0.964 133 L CB 0.238 42.318 42.059 0.036 0.000 1.272 133 L HN 0.710 nan 8.230 nan 0.000 0.483 134 I N 4.498 125.105 120.570 0.062 0.000 2.086 134 I HA -0.145 4.025 4.170 -0.000 0.000 0.233 134 I C 1.123 177.250 176.117 0.017 0.000 1.060 134 I CA 1.073 62.408 61.300 0.058 0.000 1.326 134 I CB -1.342 36.690 38.000 0.054 0.000 1.067 134 I HN 0.782 nan 8.210 nan 0.000 0.398 135 C N -0.546 118.752 119.300 -0.004 0.000 3.293 135 C HA 0.745 5.205 4.460 -0.000 0.000 0.362 135 C C -0.828 174.141 174.990 -0.035 0.000 1.539 135 C CA -0.903 58.100 59.018 -0.024 0.000 1.201 135 C CB 1.544 29.253 27.740 -0.051 0.000 1.770 135 C HN 0.607 nan 8.230 nan 0.000 0.440 136 E N 0.551 120.714 120.200 -0.062 0.000 2.293 136 E HA 0.805 5.155 4.350 -0.000 0.000 0.270 136 E C -1.438 175.027 176.600 -0.225 0.000 0.879 136 E CA -0.716 55.634 56.400 -0.084 0.000 0.756 136 E CB 2.161 31.843 29.700 -0.030 0.000 1.208 136 E HN 0.776 nan 8.360 nan 0.000 0.428 137 V N 2.113 121.897 119.914 -0.216 0.000 2.925 137 V HA 0.693 4.813 4.120 -0.000 0.000 0.311 137 V C -0.608 175.371 176.094 -0.191 0.000 1.104 137 V CA -0.710 61.341 62.300 -0.415 0.000 0.954 137 V CB 1.151 32.597 31.823 -0.628 0.000 1.022 137 V HN 0.960 nan 8.190 nan 0.000 0.427 138 W N 0.000 121.089 121.300 -0.351 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.352 57.345 0.012 0.000 1.226 138 W CB 0.000 29.469 29.460 0.015 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535