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 3omd_1_A DATA FIRST_RESID -4 DATA SEQUENCE LYFQGXDLTK QFPRSPVDRL GGXDHLKRVI DKARAHVAGT LGEYTYNXPL DATA SEQUENCE DQAFFSFFGL DHEKFAEAVK SRPQDQDXLA WVHSQSPRSK NPKEVESFNR DATA SEQUENCE EYESRSPDSP EKWDYFRSVR DSLAPGRTDI TTWVKLLDLE EKRPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 177.019 176.870 0.248 0.000 1.165 -4 L CA 0.000 54.919 54.840 0.132 0.000 0.813 -4 L CB 0.000 42.118 42.059 0.098 0.000 0.961 -3 Y N 0.701 121.046 120.300 0.074 0.000 2.326 -3 Y HA 0.605 5.157 4.550 0.002 0.000 0.329 -3 Y C 0.160 176.159 175.900 0.165 0.000 0.973 -3 Y CA -1.694 56.465 58.100 0.097 0.000 1.162 -3 Y CB 1.297 39.766 38.460 0.015 0.000 1.147 -3 Y HN 0.566 nan 8.280 nan 0.000 0.456 -2 F N 1.878 121.672 119.950 -0.260 0.000 2.236 -2 F HA -0.170 4.358 4.527 0.002 0.000 0.302 -2 F C 1.749 177.247 175.800 -0.504 0.000 1.073 -2 F CA 1.613 59.428 58.000 -0.309 0.000 1.336 -2 F CB 0.112 39.001 39.000 -0.185 0.000 1.040 -2 F HN 0.550 nan 8.300 nan 0.000 0.507 -1 Q N 0.034 119.302 119.800 -0.887 0.000 2.189 -1 Q HA 0.236 4.578 4.340 0.002 0.000 0.221 -1 Q C 1.079 176.637 176.000 -0.738 0.000 0.848 -1 Q CA 0.072 55.407 55.803 -0.779 0.000 1.007 -1 Q CB 0.032 28.401 28.738 -0.615 0.000 1.116 -1 Q HN 0.291 nan 8.270 nan 0.000 0.481 3 L N 2.504 123.754 121.223 0.044 0.000 2.645 3 L HA 0.094 4.435 4.340 0.002 0.000 0.235 3 L C 2.162 179.135 176.870 0.172 0.000 1.150 3 L CA 0.880 55.764 54.840 0.074 0.000 0.911 3 L CB -0.392 41.700 42.059 0.055 0.000 1.077 3 L HN 0.466 nan 8.230 nan 0.000 0.438 4 T N -4.416 110.199 114.554 0.101 0.000 3.088 4 T HA 0.002 4.353 4.350 0.002 0.000 0.259 4 T C 1.645 176.351 174.700 0.009 0.000 1.122 4 T CA 0.400 62.549 62.100 0.081 0.000 1.095 4 T CB 0.158 69.059 68.868 0.055 0.000 0.930 4 T HN 0.128 nan 8.240 nan 0.000 0.508 5 K N 0.608 120.982 120.400 -0.043 0.000 2.425 5 K HA 0.240 4.561 4.320 0.002 0.000 0.201 5 K C 0.797 177.271 176.600 -0.209 0.000 1.128 5 K CA 0.211 56.435 56.287 -0.106 0.000 1.000 5 K CB 0.897 33.353 32.500 -0.074 0.000 0.961 5 K HN 0.774 nan 8.250 nan 0.000 0.555 6 Q N -0.638 119.033 119.800 -0.214 0.000 2.456 6 Q HA 0.486 4.827 4.340 0.002 0.000 0.283 6 Q C -1.188 174.644 176.000 -0.280 0.000 1.084 6 Q CA -0.856 54.766 55.803 -0.303 0.000 0.801 6 Q CB 1.368 30.011 28.738 -0.159 0.000 1.434 6 Q HN -0.256 nan 8.270 nan 0.000 0.419 7 F N 1.491 121.428 119.950 -0.022 0.000 2.399 7 F HA 0.526 5.054 4.527 0.002 0.000 0.334 7 F C -1.967 173.735 175.800 -0.163 0.000 1.097 7 F CA -2.511 55.446 58.000 -0.072 0.000 1.076 7 F CB 0.597 39.607 39.000 0.017 0.000 1.162 7 F HN 0.464 nan 8.300 nan 0.000 0.495 8 P HA 0.164 nan 4.420 nan 0.000 0.272 8 P C -0.323 176.968 177.300 -0.016 0.000 1.240 8 P CA -0.401 62.625 63.100 -0.124 0.000 0.791 8 P CB 0.766 32.310 31.700 -0.260 0.000 0.978 9 R N 0.101 120.588 120.500 -0.023 0.000 2.774 9 R HA 0.198 4.539 4.340 0.002 0.000 0.269 9 R C 0.914 177.219 176.300 0.009 0.000 1.068 9 R CA -0.178 55.925 56.100 0.005 0.000 1.180 9 R CB -0.035 30.261 30.300 -0.008 0.000 1.077 9 R HN 0.493 nan 8.270 nan 0.000 0.513 10 S N 1.189 116.907 115.700 0.031 0.000 2.558 10 S HA 0.024 4.496 4.470 0.002 0.000 0.288 10 S C -1.530 173.118 174.600 0.079 0.000 1.318 10 S CA -1.269 56.962 58.200 0.051 0.000 1.056 10 S CB 0.613 63.844 63.200 0.053 0.000 0.853 10 S HN 0.332 nan 8.310 nan 0.000 0.505 11 P HA -0.119 nan 4.420 nan 0.000 0.217 11 P C 0.887 178.365 177.300 0.298 0.000 1.148 11 P CA 1.264 64.555 63.100 0.318 0.000 0.834 11 P CB -0.049 31.866 31.700 0.359 0.000 0.783 12 V N -5.027 115.004 119.914 0.194 0.000 3.271 12 V HA 0.270 4.391 4.120 0.002 0.000 0.327 12 V C 0.333 176.485 176.094 0.096 0.000 1.389 12 V CA -0.256 62.141 62.300 0.161 0.000 1.156 12 V CB -0.635 31.274 31.823 0.144 0.000 1.103 12 V HN -0.107 nan 8.190 nan 0.000 0.453 13 D N 2.532 122.976 120.400 0.073 0.000 2.422 13 D HA 0.232 4.873 4.640 0.002 0.000 0.227 13 D C 0.405 176.727 176.300 0.037 0.000 1.190 13 D CA 0.039 54.067 54.000 0.047 0.000 0.905 13 D CB 0.426 41.246 40.800 0.033 0.000 1.034 13 D HN 0.464 nan 8.370 nan 0.000 0.507 14 R N 2.127 122.654 120.500 0.045 0.000 2.531 14 R HA 0.521 4.862 4.340 0.002 0.000 0.273 14 R C -0.490 175.829 176.300 0.031 0.000 1.070 14 R CA -0.825 55.302 56.100 0.045 0.000 1.112 14 R CB 1.107 31.445 30.300 0.063 0.000 1.049 14 R HN 0.331 nan 8.270 nan 0.000 0.508 15 L N 0.207 121.445 121.223 0.025 0.000 2.438 15 L HA 0.413 4.755 4.340 0.002 0.000 0.270 15 L C 0.414 177.300 176.870 0.026 0.000 0.972 15 L CA 0.501 55.352 54.840 0.019 0.000 0.831 15 L CB 1.912 43.972 42.059 0.002 0.000 1.273 15 L HN 0.826 nan 8.230 nan 0.000 0.405 16 G N 2.983 111.810 108.800 0.044 0.000 2.225 16 G HA2 0.140 4.101 3.960 0.002 0.000 0.267 16 G HA3 0.140 4.101 3.960 0.002 0.000 0.267 16 G C 0.985 175.945 174.900 0.099 0.000 1.024 16 G CA 0.730 45.880 45.100 0.083 0.000 0.784 16 G HN 2.145 nan 8.290 nan 0.000 0.507 20 H N -0.826 118.083 119.070 -0.268 0.000 4.807 20 H HA -0.256 4.301 4.556 0.002 0.000 0.103 20 H C 1.418 176.394 175.328 -0.586 0.000 0.622 20 H CA 1.932 57.743 56.048 -0.396 0.000 1.203 20 H CB -0.926 28.503 29.762 -0.556 0.000 0.637 20 H HN 0.277 nan 8.280 nan 0.000 0.601 21 L N 1.371 122.251 121.223 -0.571 0.000 2.012 21 L HA -0.086 4.255 4.340 0.002 0.000 0.210 21 L C 2.232 178.944 176.870 -0.263 0.000 1.073 21 L CA 2.596 57.119 54.840 -0.529 0.000 0.748 21 L CB -0.647 41.313 42.059 -0.164 0.000 0.891 21 L HN 0.377 nan 8.230 nan 0.000 0.431 22 K N -0.800 119.500 120.400 -0.167 0.000 2.063 22 K HA -0.232 4.089 4.320 0.002 0.000 0.208 22 K C 2.323 178.844 176.600 -0.132 0.000 1.048 22 K CA 1.760 57.992 56.287 -0.092 0.000 0.928 22 K CB -0.280 32.188 32.500 -0.054 0.000 0.713 22 K HN 0.310 nan 8.250 nan 0.000 0.442 23 R N 0.843 121.199 120.500 -0.239 0.000 2.073 23 R HA -0.121 4.220 4.340 0.002 0.000 0.234 23 R C 2.192 178.327 176.300 -0.274 0.000 1.134 23 R CA 1.277 57.219 56.100 -0.262 0.000 0.952 23 R CB -0.297 29.794 30.300 -0.348 0.000 0.850 23 R HN 0.056 nan 8.270 nan 0.000 0.433 24 V N 0.727 120.372 119.914 -0.449 0.000 2.719 24 V HA -0.115 4.007 4.120 0.002 0.000 0.252 24 V C 2.052 178.275 176.094 0.216 0.000 1.065 24 V CA 1.278 63.465 62.300 -0.188 0.000 1.086 24 V CB -0.168 31.364 31.823 -0.485 0.000 0.700 24 V HN 0.344 nan 8.190 nan 0.000 0.467 25 I N 0.313 121.008 120.570 0.208 0.000 2.151 25 I HA -0.273 3.898 4.170 0.002 0.000 0.243 25 I C 2.265 178.457 176.117 0.125 0.000 1.080 25 I CA 2.154 63.600 61.300 0.243 0.000 1.339 25 I CB -0.495 37.578 38.000 0.121 0.000 1.039 25 I HN 0.340 nan 8.210 nan 0.000 0.409 26 D N 0.848 121.276 120.400 0.047 0.000 2.117 26 D HA -0.155 4.486 4.640 0.002 0.000 0.197 26 D C 2.199 178.522 176.300 0.038 0.000 0.987 26 D CA 1.257 55.267 54.000 0.016 0.000 0.829 26 D CB -0.190 40.587 40.800 -0.038 0.000 0.961 26 D HN 0.324 nan 8.370 nan 0.000 0.460 27 K N 0.614 121.056 120.400 0.070 0.000 2.097 27 K HA 0.009 4.330 4.320 0.002 0.000 0.205 27 K C 2.125 178.790 176.600 0.108 0.000 1.050 27 K CA 0.998 57.370 56.287 0.142 0.000 0.938 27 K CB -0.032 32.627 32.500 0.264 0.000 0.718 27 K HN 0.015 nan 8.250 nan 0.000 0.442 28 A N 1.754 124.626 122.820 0.086 0.000 1.902 28 A HA -0.180 4.141 4.320 0.002 0.000 0.217 28 A C 2.038 179.554 177.584 -0.113 0.000 1.181 28 A CA 1.300 53.193 52.037 -0.239 0.000 0.623 28 A CB -0.368 18.688 19.000 0.093 0.000 0.818 28 A HN 0.200 nan 8.150 nan 0.000 0.443 29 R N -0.565 119.954 120.500 0.032 0.000 2.081 29 R HA -0.084 4.257 4.340 0.002 0.000 0.235 29 R C 2.464 178.857 176.300 0.154 0.000 1.131 29 R CA 1.230 57.435 56.100 0.175 0.000 0.960 29 R CB -0.475 29.972 30.300 0.245 0.000 0.856 29 R HN 0.512 nan 8.270 nan 0.000 0.436 30 A N 0.550 123.427 122.820 0.095 0.000 1.930 30 A HA -0.221 4.101 4.320 0.002 0.000 0.217 30 A C 1.929 179.560 177.584 0.077 0.000 1.175 30 A CA 1.725 53.816 52.037 0.090 0.000 0.627 30 A CB -0.676 18.373 19.000 0.083 0.000 0.815 30 A HN 0.452 nan 8.150 nan 0.000 0.443 31 H N -0.152 118.878 119.070 -0.067 0.000 2.319 31 H HA -0.107 4.450 4.556 0.002 0.000 0.299 31 H C 1.781 177.039 175.328 -0.117 0.000 1.092 31 H CA 2.205 58.192 56.048 -0.101 0.000 1.302 31 H CB -0.327 29.237 29.762 -0.330 0.000 1.373 31 H HN 0.103 nan 8.280 nan 0.000 0.497 32 V N 0.762 120.506 119.914 -0.283 0.000 2.332 32 V HA -0.282 3.839 4.120 0.002 0.000 0.248 32 V C 2.713 178.663 176.094 -0.242 0.000 1.055 32 V CA 1.878 63.945 62.300 -0.388 0.000 1.038 32 V CB -1.257 30.195 31.823 -0.619 0.000 0.651 32 V HN 0.731 nan 8.190 nan 0.000 0.450 33 A N -0.709 122.072 122.820 -0.065 0.000 2.066 33 A HA 0.257 4.578 4.320 0.002 0.000 0.218 33 A C 1.995 179.577 177.584 -0.003 0.000 1.157 33 A CA 1.247 53.314 52.037 0.050 0.000 0.670 33 A CB -0.666 18.428 19.000 0.156 0.000 0.804 33 A HN 1.391 nan 8.150 nan 0.000 0.453 34 G N -0.890 107.885 108.800 -0.042 0.000 2.182 34 G HA2 -0.201 3.760 3.960 0.002 0.000 0.248 34 G HA3 -0.201 3.760 3.960 0.002 0.000 0.248 34 G C 0.386 175.303 174.900 0.029 0.000 1.042 34 G CA 1.015 46.106 45.100 -0.016 0.000 0.775 34 G HN 1.515 nan 8.290 nan 0.000 0.501 35 T N -2.488 112.097 114.554 0.052 0.000 3.584 35 T HA 0.546 4.897 4.350 0.002 0.000 0.259 35 T C 1.574 176.335 174.700 0.100 0.000 1.009 35 T CA -0.053 62.085 62.100 0.065 0.000 1.103 35 T CB 0.259 69.155 68.868 0.047 0.000 1.099 35 T HN 0.185 nan 8.240 nan 0.000 0.539 36 L N 1.155 122.459 121.223 0.135 0.000 2.313 36 L HA 0.290 4.631 4.340 0.002 0.000 0.214 36 L C 2.160 179.183 176.870 0.255 0.000 1.119 36 L CA 0.948 55.911 54.840 0.205 0.000 0.809 36 L CB -0.881 41.322 42.059 0.239 0.000 0.933 36 L HN 0.808 nan 8.230 nan 0.000 0.449 37 G N 0.570 109.477 108.800 0.177 0.000 2.611 37 G HA2 -0.402 3.559 3.960 0.002 0.000 0.301 37 G HA3 -0.402 3.559 3.960 0.002 0.000 0.301 37 G C 0.643 175.618 174.900 0.125 0.000 1.233 37 G CA 0.582 45.777 45.100 0.159 0.000 0.993 37 G HN 0.388 nan 8.290 nan 0.000 0.553 38 E N -0.090 120.147 120.200 0.062 0.000 2.427 38 E HA 0.133 4.484 4.350 0.002 0.000 0.196 38 E C 0.403 176.906 176.600 -0.162 0.000 1.028 38 E CA 0.187 56.536 56.400 -0.086 0.000 0.864 38 E CB 0.053 29.638 29.700 -0.193 0.000 0.813 38 E HN 0.440 nan 8.360 nan 0.000 0.514 39 Y N 0.420 120.782 120.300 0.103 0.000 2.298 39 Y HA 0.181 4.732 4.550 0.002 0.000 0.329 39 Y C 0.537 176.510 175.900 0.122 0.000 1.293 39 Y CA -0.048 58.120 58.100 0.113 0.000 1.388 39 Y CB 1.245 39.785 38.460 0.132 0.000 1.309 39 Y HN -0.324 nan 8.280 nan 0.000 0.544 40 T N 1.708 116.431 114.554 0.282 0.000 2.881 40 T HA 0.173 4.524 4.350 0.002 0.000 0.291 40 T C -1.620 173.228 174.700 0.247 0.000 0.990 40 T CA -0.652 61.579 62.100 0.218 0.000 0.976 40 T CB 0.247 69.184 68.868 0.116 0.000 0.970 40 T HN 0.378 nan 8.240 nan 0.000 0.438 41 Y N 4.438 124.819 120.300 0.135 0.000 2.319 41 Y HA 0.463 5.014 4.550 0.002 0.000 0.328 41 Y C 0.722 176.645 175.900 0.038 0.000 1.133 41 Y CA 0.265 58.417 58.100 0.087 0.000 1.265 41 Y CB 0.303 38.765 38.460 0.004 0.000 1.218 41 Y HN 0.888 nan 8.280 nan 0.000 0.508 45 L N 0.997 122.174 121.223 -0.078 0.000 2.044 45 L HA -0.023 4.318 4.340 0.002 0.000 0.205 45 L C 1.496 178.252 176.870 -0.189 0.000 1.075 45 L CA 2.159 56.938 54.840 -0.103 0.000 0.747 45 L CB -0.595 41.420 42.059 -0.073 0.000 0.903 45 L HN -0.014 nan 8.230 nan 0.000 0.435 46 D N -0.784 119.542 120.400 -0.123 0.000 2.149 46 D HA -0.221 4.421 4.640 0.002 0.000 0.198 46 D C 2.201 178.357 176.300 -0.240 0.000 0.990 46 D CA 1.208 55.062 54.000 -0.243 0.000 0.839 46 D CB -0.093 40.558 40.800 -0.248 0.000 0.948 46 D HN 0.488 nan 8.370 nan 0.000 0.460 47 Q N 0.145 119.919 119.800 -0.044 0.000 2.084 47 Q HA -0.075 4.266 4.340 0.002 0.000 0.202 47 Q C 2.220 178.277 176.000 0.095 0.000 0.978 47 Q CA 1.414 57.267 55.803 0.083 0.000 0.844 47 Q CB -0.123 28.635 28.738 0.032 0.000 0.898 47 Q HN 0.248 nan 8.270 nan 0.000 0.426 48 A N 0.471 123.332 122.820 0.068 0.000 1.902 48 A HA -0.202 4.120 4.320 0.002 0.000 0.217 48 A C 1.853 179.573 177.584 0.227 0.000 1.181 48 A CA 1.208 53.338 52.037 0.155 0.000 0.623 48 A CB -0.736 18.364 19.000 0.167 0.000 0.818 48 A HN 0.467 nan 8.150 nan 0.000 0.443 49 F N -0.286 119.644 119.950 -0.033 0.000 2.084 49 F HA -0.100 4.428 4.527 0.002 0.000 0.296 49 F C 1.884 177.673 175.800 -0.018 0.000 1.111 49 F CA 1.595 59.486 58.000 -0.182 0.000 1.224 49 F CB -0.376 38.417 39.000 -0.345 0.000 0.991 49 F HN 0.194 nan 8.300 nan 0.000 0.471 50 F N 0.651 120.649 119.950 0.081 0.000 2.126 50 F HA -0.173 4.355 4.527 0.002 0.000 0.299 50 F C 2.794 178.569 175.800 -0.041 0.000 1.096 50 F CA 1.450 59.441 58.000 -0.015 0.000 1.255 50 F CB -1.636 37.407 39.000 0.073 0.000 0.997 50 F HN -0.059 nan 8.300 nan 0.000 0.479 51 S N -0.163 115.644 115.700 0.178 0.000 2.368 51 S HA -0.206 4.265 4.470 0.002 0.000 0.225 51 S C 1.962 176.545 174.600 -0.028 0.000 1.030 51 S CA 1.110 59.357 58.200 0.079 0.000 0.999 51 S CB -0.792 62.456 63.200 0.080 0.000 0.844 51 S HN 0.363 nan 8.310 nan 0.000 0.459 52 F N 1.018 120.821 119.950 -0.244 0.000 2.126 52 F HA -0.100 4.428 4.527 0.002 0.000 0.299 52 F C 1.318 176.725 175.800 -0.655 0.000 1.096 52 F CA 1.432 59.144 58.000 -0.480 0.000 1.255 52 F CB -0.114 38.475 39.000 -0.684 0.000 0.997 52 F HN 0.155 nan 8.300 nan 0.000 0.479 53 F N 0.171 120.048 119.950 -0.122 0.000 2.727 53 F HA 0.327 4.855 4.527 0.002 0.000 0.302 53 F C 1.676 177.403 175.800 -0.123 0.000 1.097 53 F CA 0.479 58.379 58.000 -0.165 0.000 1.330 53 F CB -0.244 38.556 39.000 -0.333 0.000 1.084 53 F HN 0.034 nan 8.300 nan 0.000 0.578 54 G N 1.540 110.347 108.800 0.012 0.000 2.225 54 G HA2 -0.280 3.681 3.960 0.002 0.000 0.264 54 G HA3 -0.280 3.681 3.960 0.002 0.000 0.264 54 G C -0.163 174.771 174.900 0.056 0.000 1.060 54 G CA -0.176 44.931 45.100 0.013 0.000 0.833 54 G HN 0.286 nan 8.290 nan 0.000 0.498 55 L N -0.004 121.292 121.223 0.122 0.000 2.334 55 L HA 0.536 4.877 4.340 0.002 0.000 0.275 55 L C 0.059 176.955 176.870 0.043 0.000 1.036 55 L CA -1.092 53.837 54.840 0.147 0.000 0.807 55 L CB 1.470 43.715 42.059 0.309 0.000 1.231 55 L HN 0.136 nan 8.230 nan 0.000 0.438 56 D N 0.460 120.875 120.400 0.026 0.000 2.313 56 D HA 0.070 4.711 4.640 0.002 0.000 0.239 56 D C 1.036 177.165 176.300 -0.285 0.000 1.142 56 D CA -0.250 53.697 54.000 -0.087 0.000 0.847 56 D CB 1.115 41.903 40.800 -0.019 0.000 1.082 56 D HN 0.625 nan 8.370 nan 0.000 0.480 57 H N 2.285 121.044 119.070 -0.519 0.000 2.422 57 H HA -0.072 4.485 4.556 0.002 0.000 0.298 57 H C 1.138 176.430 175.328 -0.060 0.000 1.098 57 H CA 1.556 57.185 56.048 -0.698 0.000 1.315 57 H CB 0.136 29.587 29.762 -0.519 0.000 1.382 57 H HN 0.461 nan 8.280 nan 0.000 0.523 58 E N 1.028 120.915 120.200 -0.521 0.000 2.046 58 E HA -0.088 4.263 4.350 0.002 0.000 0.190 58 E C 2.059 178.614 176.600 -0.075 0.000 0.982 58 E CA 0.930 57.199 56.400 -0.218 0.000 0.800 58 E CB 0.048 29.580 29.700 -0.280 0.000 0.756 58 E HN 0.546 nan 8.360 nan 0.000 0.449 59 K N 0.315 120.685 120.400 -0.050 0.000 2.097 59 K HA -0.140 4.181 4.320 0.002 0.000 0.206 59 K C 1.992 178.535 176.600 -0.095 0.000 1.049 59 K CA 1.029 57.343 56.287 0.045 0.000 0.933 59 K CB -0.210 32.438 32.500 0.247 0.000 0.717 59 K HN 0.068 nan 8.250 nan 0.000 0.442 60 F N 1.763 121.607 119.950 -0.176 0.000 2.134 60 F HA -0.200 4.328 4.527 0.002 0.000 0.299 60 F C 2.231 177.861 175.800 -0.283 0.000 1.097 60 F CA 1.415 59.219 58.000 -0.327 0.000 1.264 60 F CB -0.215 38.794 39.000 0.015 0.000 1.001 60 F HN -0.029 nan 8.300 nan 0.000 0.479 61 A N -0.238 122.601 122.820 0.032 0.000 1.902 61 A HA -0.218 4.103 4.320 0.002 0.000 0.217 61 A C 2.030 179.449 177.584 -0.275 0.000 1.181 61 A CA 1.803 53.772 52.037 -0.113 0.000 0.623 61 A CB -0.900 18.101 19.000 0.002 0.000 0.818 61 A HN 0.469 nan 8.150 nan 0.000 0.443 62 E N 0.360 120.412 120.200 -0.247 0.000 2.110 62 E HA -0.054 4.297 4.350 0.002 0.000 0.193 62 E C 1.958 178.324 176.600 -0.389 0.000 0.988 62 E CA 1.527 57.766 56.400 -0.267 0.000 0.804 62 E CB -0.459 29.136 29.700 -0.175 0.000 0.745 62 E HN 0.464 nan 8.360 nan 0.000 0.458 63 A N 0.339 122.778 122.820 -0.635 0.000 1.933 63 A HA -0.121 4.200 4.320 0.002 0.000 0.218 63 A C 2.420 179.605 177.584 -0.665 0.000 1.175 63 A CA 1.747 53.253 52.037 -0.885 0.000 0.628 63 A CB -0.965 16.805 19.000 -2.050 0.000 0.814 63 A HN 0.372 nan 8.150 nan 0.000 0.444 64 V N -2.013 117.520 119.914 -0.635 0.000 2.759 64 V HA -0.163 3.958 4.120 0.002 0.000 0.256 64 V C 1.813 177.799 176.094 -0.180 0.000 1.080 64 V CA 2.105 64.157 62.300 -0.413 0.000 1.101 64 V CB -0.842 30.746 31.823 -0.393 0.000 0.698 64 V HN 0.518 nan 8.190 nan 0.000 0.477 65 K N 2.171 122.440 120.400 -0.220 0.000 2.147 65 K HA -0.076 4.245 4.320 0.002 0.000 0.205 65 K C 2.084 178.685 176.600 0.003 0.000 1.049 65 K CA 1.763 58.001 56.287 -0.081 0.000 0.936 65 K CB -0.298 32.070 32.500 -0.221 0.000 0.722 65 K HN 0.762 nan 8.250 nan 0.000 0.446 66 S N 0.120 115.768 115.700 -0.087 0.000 2.557 66 S HA 0.172 4.643 4.470 0.002 0.000 0.223 66 S C 0.462 175.027 174.600 -0.059 0.000 0.969 66 S CA -0.580 57.581 58.200 -0.064 0.000 0.927 66 S CB 0.262 63.418 63.200 -0.073 0.000 0.806 66 S HN 0.090 nan 8.310 nan 0.000 0.489 67 R N 1.910 122.365 120.500 -0.076 0.000 2.494 67 R HA 0.326 4.668 4.340 0.002 0.000 0.284 67 R C -2.323 173.949 176.300 -0.048 0.000 1.525 67 R CA -1.583 54.477 56.100 -0.068 0.000 1.460 67 R CB 1.140 31.371 30.300 -0.115 0.000 1.134 67 R HN 0.203 nan 8.270 nan 0.000 0.592 68 P HA -0.099 nan 4.420 nan 0.000 0.229 68 P C -0.244 177.042 177.300 -0.023 0.000 1.160 68 P CA 0.898 63.985 63.100 -0.022 0.000 0.777 68 P CB 0.542 32.229 31.700 -0.021 0.000 0.814 69 Q N 0.158 119.947 119.800 -0.019 0.000 2.235 69 Q HA 0.141 4.482 4.340 0.002 0.000 0.256 69 Q C 0.681 176.675 176.000 -0.010 0.000 0.951 69 Q CA -0.447 55.349 55.803 -0.011 0.000 0.890 69 Q CB 0.960 29.696 28.738 -0.004 0.000 1.279 69 Q HN -0.109 nan 8.270 nan 0.000 0.444 70 D N 0.890 121.288 120.400 -0.005 0.000 2.133 70 D HA -0.188 4.453 4.640 0.002 0.000 0.195 70 D C 1.465 177.768 176.300 0.006 0.000 0.997 70 D CA 1.385 55.386 54.000 0.001 0.000 0.840 70 D CB 0.432 41.235 40.800 0.004 0.000 0.947 70 D HN 0.408 nan 8.370 nan 0.000 0.452 71 Q N 0.615 120.421 119.800 0.010 0.000 2.170 71 Q HA -0.064 4.277 4.340 0.002 0.000 0.203 71 Q C 0.484 176.499 176.000 0.024 0.000 0.976 71 Q CA 0.762 56.576 55.803 0.017 0.000 0.858 71 Q CB -0.202 28.550 28.738 0.023 0.000 0.907 71 Q HN 0.452 nan 8.270 nan 0.000 0.433 75 A N -0.333 122.485 122.820 -0.004 0.000 1.933 75 A HA -0.195 4.126 4.320 0.002 0.000 0.218 75 A C 1.918 179.573 177.584 0.119 0.000 1.175 75 A CA 1.960 54.039 52.037 0.071 0.000 0.628 75 A CB -1.173 17.886 19.000 0.098 0.000 0.814 75 A HN 0.712 nan 8.150 nan 0.000 0.444 76 W N 0.510 121.801 121.300 -0.015 0.000 2.355 76 W HA -0.167 4.494 4.660 0.002 0.000 0.309 76 W C 2.019 178.567 176.519 0.048 0.000 1.206 76 W CA 2.194 59.546 57.345 0.011 0.000 1.284 76 W CB -0.297 29.152 29.460 -0.018 0.000 1.145 76 W HN 0.103 nan 8.180 nan 0.000 0.502 77 V N 0.342 120.420 119.914 0.272 0.000 2.282 77 V HA -0.404 3.717 4.120 0.002 0.000 0.249 77 V C 2.154 178.230 176.094 -0.030 0.000 1.057 77 V CA 2.533 64.907 62.300 0.123 0.000 1.032 77 V CB -1.342 30.581 31.823 0.166 0.000 0.645 77 V HN 0.308 nan 8.190 nan 0.000 0.447 78 H N 0.201 119.255 119.070 -0.027 0.000 2.352 78 H HA -0.146 4.411 4.556 0.002 0.000 0.299 78 H C 2.500 177.762 175.328 -0.110 0.000 1.097 78 H CA 1.445 57.461 56.048 -0.054 0.000 1.311 78 H CB -0.031 29.720 29.762 -0.018 0.000 1.377 78 H HN 0.601 nan 8.280 nan 0.000 0.504 79 S N 0.347 116.021 115.700 -0.044 0.000 2.447 79 S HA -0.120 4.351 4.470 0.002 0.000 0.233 79 S C 1.758 176.202 174.600 -0.260 0.000 1.006 79 S CA 0.796 58.908 58.200 -0.147 0.000 0.957 79 S CB 0.149 63.246 63.200 -0.172 0.000 0.773 79 S HN 0.364 nan 8.310 nan 0.000 0.507 80 Q N 0.410 119.973 119.800 -0.395 0.000 2.384 80 Q HA 0.327 4.668 4.340 0.002 0.000 0.207 80 Q C 0.189 176.077 176.000 -0.187 0.000 0.904 80 Q CA 0.242 55.800 55.803 -0.409 0.000 0.933 80 Q CB 0.751 29.015 28.738 -0.789 0.000 1.077 80 Q HN 0.522 nan 8.270 nan 0.000 0.522 81 S N 0.749 116.394 115.700 -0.093 0.000 2.496 81 S HA 0.343 4.814 4.470 0.002 0.000 0.221 81 S C -2.274 172.351 174.600 0.041 0.000 1.260 81 S CA -1.349 56.855 58.200 0.007 0.000 1.181 81 S CB 1.098 64.343 63.200 0.074 0.000 1.136 81 S HN -0.191 nan 8.310 nan 0.000 0.467 82 P HA -0.096 nan 4.420 nan 0.000 0.216 82 P C 1.480 178.812 177.300 0.053 0.000 1.150 82 P CA 0.752 63.858 63.100 0.011 0.000 0.843 82 P CB 0.133 31.826 31.700 -0.011 0.000 0.787 83 R N 0.165 120.717 120.500 0.086 0.000 2.120 83 R HA -0.107 4.234 4.340 0.002 0.000 0.234 83 R C 2.180 178.663 176.300 0.305 0.000 1.123 83 R CA 1.869 58.053 56.100 0.140 0.000 0.975 83 R CB -0.526 29.802 30.300 0.045 0.000 0.866 83 R HN 0.234 nan 8.270 nan 0.000 0.446 84 S N -0.022 115.884 115.700 0.342 0.000 2.474 84 S HA -0.058 4.413 4.470 0.002 0.000 0.235 84 S C 1.286 175.987 174.600 0.169 0.000 0.997 84 S CA 0.752 59.102 58.200 0.249 0.000 0.949 84 S CB 0.031 63.236 63.200 0.009 0.000 0.766 84 S HN 0.331 nan 8.310 nan 0.000 0.517 85 K N 1.341 121.777 120.400 0.060 0.000 2.444 85 K HA 0.187 4.508 4.320 0.002 0.000 0.193 85 K C 0.239 176.825 176.600 -0.024 0.000 1.024 85 K CA -0.095 56.125 56.287 -0.113 0.000 1.077 85 K CB -0.041 32.365 32.500 -0.155 0.000 0.833 85 K HN 0.295 nan 8.250 nan 0.000 0.517 86 N N 1.477 120.218 118.700 0.069 0.000 2.501 86 N HA 0.123 4.864 4.740 0.002 0.000 0.245 86 N C -2.371 173.211 175.510 0.120 0.000 0.974 86 N CA -2.035 51.063 53.050 0.080 0.000 0.941 86 N CB 1.637 40.177 38.487 0.088 0.000 1.122 86 N HN -0.204 nan 8.380 nan 0.000 0.507 87 P HA -0.059 nan 4.420 nan 0.000 0.218 87 P C 0.808 178.184 177.300 0.127 0.000 1.149 87 P CA 1.272 64.437 63.100 0.108 0.000 0.817 87 P CB 0.486 32.231 31.700 0.075 0.000 0.785 88 K N -0.441 120.025 120.400 0.110 0.000 2.148 88 K HA -0.114 4.207 4.320 0.002 0.000 0.204 88 K C 1.889 178.586 176.600 0.161 0.000 1.050 88 K CA 0.917 57.272 56.287 0.113 0.000 0.942 88 K CB -0.209 32.341 32.500 0.084 0.000 0.724 88 K HN 0.139 nan 8.250 nan 0.000 0.446 89 E N 0.627 120.946 120.200 0.199 0.000 2.072 89 E HA -0.113 4.238 4.350 0.002 0.000 0.190 89 E C 2.177 179.022 176.600 0.409 0.000 0.982 89 E CA 0.791 57.377 56.400 0.309 0.000 0.803 89 E CB -0.258 29.618 29.700 0.293 0.000 0.755 89 E HN 0.034 nan 8.360 nan 0.000 0.453 90 V N 1.554 121.698 119.914 0.383 0.000 2.392 90 V HA -0.257 3.864 4.120 0.002 0.000 0.249 90 V C 2.468 178.728 176.094 0.276 0.000 1.059 90 V CA 2.096 64.639 62.300 0.405 0.000 1.051 90 V CB -0.455 31.551 31.823 0.305 0.000 0.658 90 V HN 0.298 nan 8.190 nan 0.000 0.455 91 E N 0.091 120.408 120.200 0.196 0.000 2.110 91 E HA -0.191 4.161 4.350 0.002 0.000 0.193 91 E C 2.293 178.952 176.600 0.098 0.000 0.988 91 E CA 1.507 57.986 56.400 0.132 0.000 0.804 91 E CB -0.091 29.672 29.700 0.104 0.000 0.745 91 E HN 0.600 nan 8.360 nan 0.000 0.458 92 S N 0.156 115.933 115.700 0.128 0.000 2.382 92 S HA -0.137 4.335 4.470 0.002 0.000 0.228 92 S C 1.472 176.061 174.600 -0.019 0.000 1.027 92 S CA 1.008 59.271 58.200 0.105 0.000 0.991 92 S CB -0.418 62.907 63.200 0.208 0.000 0.823 92 S HN 0.403 nan 8.310 nan 0.000 0.469 93 F N 3.546 123.287 119.950 -0.349 0.000 2.075 93 F HA -0.153 4.375 4.527 0.002 0.000 0.297 93 F C 1.912 177.560 175.800 -0.254 0.000 1.113 93 F CA 1.456 58.995 58.000 -0.769 0.000 1.218 93 F CB -0.596 37.615 39.000 -1.315 0.000 0.984 93 F HN 0.094 nan 8.300 nan 0.000 0.472 94 N N 0.607 119.204 118.700 -0.171 0.000 2.104 94 N HA -0.213 4.528 4.740 0.002 0.000 0.190 94 N C 2.079 177.524 175.510 -0.108 0.000 1.024 94 N CA 1.488 54.463 53.050 -0.125 0.000 0.853 94 N CB -0.645 37.883 38.487 0.069 0.000 1.008 94 N HN 0.390 nan 8.380 nan 0.000 0.424 95 R N 1.162 121.616 120.500 -0.077 0.000 2.075 95 R HA -0.083 4.258 4.340 0.002 0.000 0.232 95 R C 1.939 178.189 176.300 -0.082 0.000 1.126 95 R CA 1.384 57.456 56.100 -0.047 0.000 0.963 95 R CB -0.093 30.197 30.300 -0.016 0.000 0.858 95 R HN 0.318 nan 8.270 nan 0.000 0.435 96 E N -0.676 119.440 120.200 -0.140 0.000 2.072 96 E HA -0.239 4.112 4.350 0.002 0.000 0.191 96 E C 1.801 178.309 176.600 -0.154 0.000 0.985 96 E CA 1.107 57.428 56.400 -0.132 0.000 0.801 96 E CB -0.283 29.347 29.700 -0.116 0.000 0.750 96 E HN 0.429 nan 8.360 nan 0.000 0.452 97 Y N 1.663 121.671 120.300 -0.486 0.000 2.128 97 Y HA -0.196 4.355 4.550 0.002 0.000 0.284 97 Y C 1.762 177.545 175.900 -0.195 0.000 1.154 97 Y CA 2.212 60.043 58.100 -0.448 0.000 1.149 97 Y CB -0.001 37.974 38.460 -0.808 0.000 0.976 97 Y HN 0.077 nan 8.280 nan 0.000 0.505 98 E N -0.957 119.214 120.200 -0.048 0.000 2.347 98 E HA -0.106 4.245 4.350 0.002 0.000 0.196 98 E C 1.992 178.540 176.600 -0.087 0.000 1.008 98 E CA 0.947 57.307 56.400 -0.067 0.000 0.852 98 E CB -0.031 29.682 29.700 0.021 0.000 0.783 98 E HN 0.358 nan 8.360 nan 0.000 0.505 99 S N 0.378 116.026 115.700 -0.086 0.000 2.528 99 S HA 0.065 4.536 4.470 0.002 0.000 0.219 99 S C 0.578 175.126 174.600 -0.087 0.000 0.985 99 S CA -0.092 58.058 58.200 -0.083 0.000 0.914 99 S CB 0.129 63.287 63.200 -0.070 0.000 0.776 99 S HN 0.140 nan 8.310 nan 0.000 0.526 100 R N 2.799 123.256 120.500 -0.073 0.000 2.480 100 R HA 0.146 4.487 4.340 0.002 0.000 0.303 100 R C 0.289 176.602 176.300 0.022 0.000 0.985 100 R CA 0.141 56.251 56.100 0.016 0.000 1.051 100 R CB 0.138 30.474 30.300 0.059 0.000 0.935 100 R HN 0.359 nan 8.270 nan 0.000 0.410 101 S N 3.079 118.744 115.700 -0.058 0.000 2.671 101 S HA 0.603 5.074 4.470 0.002 0.000 0.299 101 S C -2.740 171.749 174.600 -0.184 0.000 1.116 101 S CA -1.900 56.084 58.200 -0.360 0.000 0.912 101 S CB 2.096 65.042 63.200 -0.423 0.000 1.130 101 S HN 0.225 nan 8.310 nan 0.000 0.501 102 P HA 0.140 nan 4.420 nan 0.000 0.261 102 P C -0.239 177.106 177.300 0.075 0.000 1.183 102 P CA 0.280 63.428 63.100 0.079 0.000 0.761 102 P CB 0.160 31.833 31.700 -0.046 0.000 0.785 103 D N 0.632 121.147 120.400 0.193 0.000 2.325 103 D HA 0.036 4.678 4.640 0.002 0.000 0.225 103 D C -0.134 176.202 176.300 0.060 0.000 1.096 103 D CA -0.218 53.834 54.000 0.086 0.000 0.844 103 D CB -0.155 40.703 40.800 0.097 0.000 0.925 103 D HN 0.259 nan 8.370 nan 0.000 0.513 104 S N -2.527 113.226 115.700 0.090 0.000 2.587 104 S HA 0.462 4.933 4.470 0.002 0.000 0.269 104 S C -2.633 172.059 174.600 0.152 0.000 1.154 104 S CA -1.093 57.161 58.200 0.090 0.000 0.824 104 S CB 1.734 64.996 63.200 0.105 0.000 1.118 104 S HN -0.274 nan 8.310 nan 0.000 0.462 105 P HA -0.022 nan 4.420 nan 0.000 0.218 105 P C 1.378 178.856 177.300 0.296 0.000 1.149 105 P CA 1.170 64.453 63.100 0.306 0.000 0.817 105 P CB 0.124 31.969 31.700 0.241 0.000 0.785 106 E N 0.491 120.813 120.200 0.203 0.000 2.058 106 E HA -0.231 4.120 4.350 0.002 0.000 0.194 106 E C 1.691 178.446 176.600 0.259 0.000 0.997 106 E CA 1.381 57.889 56.400 0.181 0.000 0.801 106 E CB -0.167 29.609 29.700 0.126 0.000 0.746 106 E HN 0.136 nan 8.360 nan 0.000 0.450 107 K N -0.477 120.105 120.400 0.304 0.000 2.155 107 K HA -0.146 4.176 4.320 0.002 0.000 0.203 107 K C 1.807 178.698 176.600 0.484 0.000 1.052 107 K CA 0.982 57.538 56.287 0.449 0.000 0.948 107 K CB -0.269 32.511 32.500 0.466 0.000 0.728 107 K HN 0.299 nan 8.250 nan 0.000 0.448 108 W N 3.145 124.524 121.300 0.132 0.000 2.358 108 W HA -0.180 4.480 4.660 0.002 0.000 0.303 108 W C 1.153 177.729 176.519 0.096 0.000 1.208 108 W CA 1.405 58.766 57.345 0.027 0.000 1.274 108 W CB -0.323 29.114 29.460 -0.038 0.000 1.138 108 W HN 0.062 nan 8.180 nan 0.000 0.515 109 D N -1.106 119.368 120.400 0.124 0.000 2.117 109 D HA -0.260 4.382 4.640 0.002 0.000 0.197 109 D C 1.861 178.226 176.300 0.109 0.000 0.987 109 D CA 1.857 55.842 54.000 -0.026 0.000 0.829 109 D CB -1.128 39.684 40.800 0.021 0.000 0.961 109 D HN 0.247 nan 8.370 nan 0.000 0.460 110 Y N 0.760 121.130 120.300 0.117 0.000 2.114 110 Y HA -0.221 4.331 4.550 0.003 0.000 0.284 110 Y C 2.162 178.164 175.900 0.171 0.000 1.143 110 Y CA 1.139 59.328 58.100 0.149 0.000 1.135 110 Y CB -1.005 37.586 38.460 0.218 0.000 0.980 110 Y HN -0.031 nan 8.280 nan 0.000 0.499 111 F N 1.058 120.919 119.950 -0.149 0.000 2.091 111 F HA -0.255 4.273 4.527 0.002 0.000 0.299 111 F C 2.400 178.021 175.800 -0.299 0.000 1.103 111 F CA 2.280 60.048 58.000 -0.386 0.000 1.228 111 F CB -0.328 38.366 39.000 -0.509 0.000 0.984 111 F HN -0.047 nan 8.300 nan 0.000 0.477 112 R N -0.369 120.165 120.500 0.056 0.000 2.115 112 R HA -0.095 4.246 4.340 0.002 0.000 0.230 112 R C 2.364 178.583 176.300 -0.135 0.000 1.111 112 R CA 1.306 57.375 56.100 -0.053 0.000 0.976 112 R CB -0.542 29.659 30.300 -0.164 0.000 0.870 112 R HN 0.249 nan 8.270 nan 0.000 0.445 113 S N 0.416 116.050 115.700 -0.110 0.000 2.368 113 S HA -0.105 4.366 4.470 0.002 0.000 0.225 113 S C 2.113 176.638 174.600 -0.126 0.000 1.030 113 S CA 1.223 59.377 58.200 -0.077 0.000 0.999 113 S CB -0.137 63.074 63.200 0.018 0.000 0.844 113 S HN 0.067 nan 8.310 nan 0.000 0.459 114 V N 1.901 121.675 119.914 -0.234 0.000 2.261 114 V HA -0.165 3.956 4.120 0.002 0.000 0.246 114 V C 2.549 178.481 176.094 -0.269 0.000 1.047 114 V CA 1.818 63.957 62.300 -0.268 0.000 1.015 114 V CB -0.594 30.971 31.823 -0.429 0.000 0.642 114 V HN 0.385 nan 8.190 nan 0.000 0.446 115 R N -0.063 120.214 120.500 -0.371 0.000 2.081 115 R HA -0.188 4.153 4.340 0.002 0.000 0.235 115 R C 2.002 178.200 176.300 -0.171 0.000 1.131 115 R CA 1.989 57.903 56.100 -0.310 0.000 0.960 115 R CB -0.352 29.738 30.300 -0.350 0.000 0.856 115 R HN 0.510 nan 8.270 nan 0.000 0.436 116 D N -0.220 120.096 120.400 -0.139 0.000 2.178 116 D HA -0.121 4.520 4.640 0.002 0.000 0.202 116 D C 1.898 178.152 176.300 -0.076 0.000 0.974 116 D CA 1.618 55.563 54.000 -0.090 0.000 0.841 116 D CB -0.120 40.633 40.800 -0.079 0.000 0.953 116 D HN 0.320 nan 8.370 nan 0.000 0.478 117 S N -0.435 115.216 115.700 -0.082 0.000 2.428 117 S HA -0.037 4.434 4.470 0.002 0.000 0.230 117 S C 2.007 176.572 174.600 -0.058 0.000 1.014 117 S CA 0.491 58.656 58.200 -0.059 0.000 0.957 117 S CB -0.277 62.894 63.200 -0.050 0.000 0.784 117 S HN 0.224 nan 8.310 nan 0.000 0.499 118 L N 0.348 121.523 121.223 -0.080 0.000 2.221 118 L HA 0.466 4.807 4.340 0.002 0.000 0.202 118 L C 1.097 177.931 176.870 -0.059 0.000 1.074 118 L CA 0.650 55.447 54.840 -0.071 0.000 0.795 118 L CB -0.057 41.942 42.059 -0.100 0.000 0.960 118 L HN 0.447 nan 8.230 nan 0.000 0.458 119 A N -0.166 122.614 122.820 -0.067 0.000 2.969 119 A HA 0.473 4.794 4.320 0.002 0.000 0.303 119 A C -2.662 174.893 177.584 -0.049 0.000 1.198 119 A CA -0.846 51.161 52.037 -0.050 0.000 0.819 119 A CB -0.008 18.963 19.000 -0.049 0.000 1.385 119 A HN -0.168 nan 8.150 nan 0.000 0.479 120 P HA 0.243 nan 4.420 nan 0.000 0.260 120 P C 1.316 178.599 177.300 -0.028 0.000 1.172 120 P CA 2.534 65.612 63.100 -0.036 0.000 0.760 120 P CB 0.700 32.382 31.700 -0.030 0.000 0.773 121 G N 3.280 112.065 108.800 -0.026 0.000 2.225 121 G HA2 -0.272 3.689 3.960 0.002 0.000 0.254 121 G HA3 -0.272 3.689 3.960 0.002 0.000 0.254 121 G C 0.645 175.538 174.900 -0.012 0.000 0.988 121 G CA -0.428 44.662 45.100 -0.017 0.000 0.625 121 G HN 0.482 nan 8.290 nan 0.000 0.527 122 R N 1.959 122.450 120.500 -0.016 0.000 4.874 122 R HA 0.153 4.494 4.340 0.002 0.000 0.173 122 R C 2.000 178.304 176.300 0.007 0.000 2.034 122 R CA 0.931 57.025 56.100 -0.009 0.000 1.630 122 R CB -1.294 28.994 30.300 -0.020 0.000 1.372 122 R HN 0.708 nan 8.270 nan 0.000 0.843 123 T N -3.077 111.484 114.554 0.011 0.000 3.113 123 T HA -0.100 4.252 4.350 0.002 0.000 0.263 123 T C 1.091 175.811 174.700 0.032 0.000 1.143 123 T CA 0.718 62.834 62.100 0.028 0.000 1.090 123 T CB 0.043 68.923 68.868 0.020 0.000 0.922 123 T HN 0.366 nan 8.240 nan 0.000 0.521 124 D N 1.115 121.527 120.400 0.020 0.000 2.347 124 D HA -0.010 4.631 4.640 0.002 0.000 0.215 124 D C 0.677 176.989 176.300 0.020 0.000 0.976 124 D CA 0.001 54.008 54.000 0.012 0.000 0.884 124 D CB -0.193 40.609 40.800 0.004 0.000 0.915 124 D HN 0.448 nan 8.370 nan 0.000 0.526 125 I N 1.944 122.542 120.570 0.047 0.000 2.301 125 I HA 0.065 4.236 4.170 0.002 0.000 0.292 125 I C 0.953 177.179 176.117 0.182 0.000 1.046 125 I CA -0.022 61.328 61.300 0.084 0.000 1.282 125 I CB 1.340 39.374 38.000 0.057 0.000 1.409 125 I HN -0.024 nan 8.210 nan 0.000 0.484 126 T N -0.632 113.958 114.554 0.059 0.000 3.087 126 T HA 0.107 4.458 4.350 0.002 0.000 0.283 126 T C 0.511 174.892 174.700 -0.532 0.000 0.956 126 T CA -0.185 61.769 62.100 -0.243 0.000 0.894 126 T CB 0.141 68.867 68.868 -0.237 0.000 1.160 126 T HN 0.533 nan 8.240 nan 0.000 0.532 127 T N -1.624 112.833 114.554 -0.162 0.000 2.918 127 T HA 0.500 4.852 4.350 0.002 0.000 0.286 127 T C 0.469 175.222 174.700 0.088 0.000 1.026 127 T CA -0.936 61.056 62.100 -0.180 0.000 1.031 127 T CB 1.538 70.351 68.868 -0.092 0.000 1.046 127 T HN 0.276 nan 8.240 nan 0.000 0.479 128 W N 0.984 122.364 121.300 0.132 0.000 2.338 128 W HA -0.082 4.579 4.660 0.002 0.000 0.304 128 W C 2.693 179.217 176.519 0.008 0.000 1.212 128 W CA 1.109 58.546 57.345 0.153 0.000 1.264 128 W CB -0.481 28.999 29.460 0.034 0.000 1.142 128 W HN 0.695 nan 8.180 nan 0.000 0.512 129 V N -1.237 118.749 119.914 0.119 0.000 2.626 129 V HA -0.168 3.953 4.120 0.002 0.000 0.252 129 V C 1.841 177.964 176.094 0.048 0.000 1.067 129 V CA 1.709 64.013 62.300 0.007 0.000 1.081 129 V CB -0.695 31.026 31.823 -0.170 0.000 0.686 129 V HN 0.162 nan 8.190 nan 0.000 0.468 130 K N -0.178 120.254 120.400 0.054 0.000 2.103 130 K HA 0.044 4.365 4.320 0.002 0.000 0.204 130 K C 2.089 178.700 176.600 0.018 0.000 1.052 130 K CA 1.372 57.681 56.287 0.037 0.000 0.945 130 K CB -0.285 32.237 32.500 0.036 0.000 0.722 130 K HN 0.446 nan 8.250 nan 0.000 0.443 131 L N 1.687 122.929 121.223 0.032 0.000 2.046 131 L HA -0.154 4.187 4.340 0.002 0.000 0.208 131 L C 1.898 178.734 176.870 -0.056 0.000 1.077 131 L CA 1.467 56.252 54.840 -0.091 0.000 0.747 131 L CB -0.348 41.551 42.059 -0.267 0.000 0.896 131 L HN 0.111 nan 8.230 nan 0.000 0.432 132 L N -0.807 120.429 121.223 0.022 0.000 2.012 132 L HA -0.249 4.092 4.340 0.002 0.000 0.210 132 L C 2.278 179.117 176.870 -0.052 0.000 1.073 132 L CA 1.510 56.355 54.840 0.008 0.000 0.748 132 L CB -0.826 41.277 42.059 0.073 0.000 0.891 132 L HN 0.274 nan 8.230 nan 0.000 0.431 133 D N -0.177 120.205 120.400 -0.030 0.000 2.144 133 D HA -0.180 4.461 4.640 0.002 0.000 0.199 133 D C 2.046 178.291 176.300 -0.092 0.000 0.984 133 D CA 1.028 54.995 54.000 -0.054 0.000 0.834 133 D CB -0.088 40.704 40.800 -0.013 0.000 0.955 133 D HN 0.135 nan 8.370 nan 0.000 0.465 134 L N 1.189 122.363 121.223 -0.082 0.000 2.017 134 L HA -0.145 4.197 4.340 0.002 0.000 0.208 134 L C 2.121 178.914 176.870 -0.128 0.000 1.073 134 L CA 1.865 56.650 54.840 -0.092 0.000 0.745 134 L CB -0.502 41.501 42.059 -0.093 0.000 0.894 134 L HN -0.063 nan 8.230 nan 0.000 0.432 135 E N -0.394 119.713 120.200 -0.155 0.000 2.153 135 E HA -0.225 4.126 4.350 0.002 0.000 0.194 135 E C 1.400 177.796 176.600 -0.340 0.000 0.988 135 E CA 1.364 57.655 56.400 -0.182 0.000 0.811 135 E CB -0.048 29.561 29.700 -0.151 0.000 0.746 135 E HN 0.646 nan 8.360 nan 0.000 0.466 136 E N 0.090 120.003 120.200 -0.479 0.000 2.403 136 E HA 0.048 4.399 4.350 0.002 0.000 0.188 136 E C -0.555 175.740 176.600 -0.509 0.000 1.056 136 E CA -0.064 55.708 56.400 -1.047 0.000 0.892 136 E CB 0.210 29.385 29.700 -0.876 0.000 1.049 136 E HN 0.158 nan 8.360 nan 0.000 0.465 137 K N 0.639 120.907 120.400 -0.220 0.000 3.129 137 K HA -0.219 4.102 4.320 0.002 0.000 0.273 137 K C -0.284 176.315 176.600 -0.001 0.000 1.123 137 K CA 0.568 56.834 56.287 -0.035 0.000 0.800 137 K CB -1.254 31.305 32.500 0.098 0.000 1.238 137 K HN 0.159 nan 8.250 nan 0.000 0.492 138 R N 0.368 120.849 120.500 -0.033 0.000 2.598 138 R HA 0.337 4.678 4.340 0.002 0.000 0.279 138 R C -2.439 173.858 176.300 -0.004 0.000 0.984 138 R CA -2.146 53.953 56.100 -0.002 0.000 0.999 138 R CB 0.536 30.834 30.300 -0.003 0.000 1.114 138 R HN -0.152 nan 8.270 nan 0.000 0.493 139 P HA 0.045 nan 4.420 nan 0.000 0.267 139 P C -0.801 176.501 177.300 0.003 0.000 1.205 139 P CA 0.082 63.185 63.100 0.006 0.000 0.765 139 P CB 0.676 32.383 31.700 0.012 0.000 0.828 140 V N 0.000 119.913 119.914 -0.001 0.000 2.409 140 V HA 0.000 4.121 4.120 0.002 0.000 0.244 140 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 140 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556