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 2isz_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNELVDTTEM YLRTIYDLEE EGVTPLRARI AERLDQSGPT VSQTVSRMER DATA SEQUENCE DGLLRVAGDR HLELTEKGRA LAIAVMRKHR LAERLLVDVI GLPWEEVHAE DATA SEQUENCE ACRWEHVMSE DVERRLVKVL NNPTTSPFGN PIPGLVELGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 N N 1.963 120.656 118.700 -0.012 0.000 2.508 2 N HA 0.032 4.776 4.740 0.006 0.000 0.264 2 N C 0.359 175.869 175.510 -0.000 0.000 1.216 2 N CA 0.592 53.633 53.050 -0.014 0.000 0.943 2 N CB 1.600 40.065 38.487 -0.037 0.000 1.113 2 N HN 0.783 nan 8.380 nan 0.000 0.447 3 E N 2.761 122.967 120.200 0.010 0.000 2.153 3 E HA -0.084 4.270 4.350 0.006 0.000 0.194 3 E C 1.435 178.051 176.600 0.026 0.000 0.988 3 E CA 1.333 57.748 56.400 0.024 0.000 0.811 3 E CB -0.107 29.610 29.700 0.029 0.000 0.746 3 E HN 0.679 nan 8.360 nan 0.000 0.466 4 L N -0.752 120.474 121.223 0.005 0.000 2.478 4 L HA -0.030 4.313 4.340 0.006 0.000 0.223 4 L C 1.280 178.072 176.870 -0.130 0.000 1.140 4 L CA 0.419 55.245 54.840 -0.023 0.000 0.842 4 L CB 0.080 42.131 42.059 -0.013 0.000 0.953 4 L HN 0.068 nan 8.230 nan 0.000 0.452 5 V N -1.836 118.023 119.914 -0.091 0.000 0.516 5 V HA -0.451 3.673 4.120 0.006 0.000 0.092 5 V C 0.218 176.193 176.094 -0.199 0.000 2.243 5 V CA 2.156 64.390 62.300 -0.110 0.000 3.573 5 V CB -0.912 30.892 31.823 -0.032 0.000 0.862 5 V HN 0.608 nan 8.190 nan 0.000 0.902 6 D N -1.307 118.842 120.400 -0.419 0.000 2.476 6 D HA 0.561 5.205 4.640 0.006 0.000 0.251 6 D C 0.701 176.861 176.300 -0.233 0.000 1.291 6 D CA 0.546 54.365 54.000 -0.301 0.000 0.939 6 D CB 1.860 42.505 40.800 -0.259 0.000 1.221 6 D HN 0.207 nan 8.370 nan 0.000 0.567 7 T N 1.173 115.645 114.554 -0.138 0.000 2.622 7 T HA -0.176 4.177 4.350 0.006 0.000 0.266 7 T C 1.746 176.377 174.700 -0.115 0.000 1.047 7 T CA 1.908 63.944 62.100 -0.106 0.000 1.159 7 T CB -0.245 68.517 68.868 -0.177 0.000 0.863 7 T HN 0.476 nan 8.240 nan 0.000 0.422 8 T N 2.113 116.574 114.554 -0.156 0.000 2.635 8 T HA -0.159 4.194 4.350 0.006 0.000 0.267 8 T C 1.932 176.659 174.700 0.045 0.000 1.040 8 T CA 1.542 63.581 62.100 -0.102 0.000 1.156 8 T CB -0.406 68.419 68.868 -0.071 0.000 0.863 8 T HN 0.526 nan 8.240 nan 0.000 0.430 9 E N 0.282 120.510 120.200 0.048 0.000 2.051 9 E HA -0.100 4.254 4.350 0.006 0.000 0.192 9 E C 2.349 179.068 176.600 0.199 0.000 0.991 9 E CA 0.957 57.436 56.400 0.132 0.000 0.799 9 E CB -0.155 29.665 29.700 0.200 0.000 0.748 9 E HN 0.288 nan 8.360 nan 0.000 0.449 10 M N -0.251 119.459 119.600 0.182 0.000 2.149 10 M HA -0.177 4.306 4.480 0.006 0.000 0.261 10 M C 1.988 178.428 176.300 0.234 0.000 1.064 10 M CA 1.534 56.965 55.300 0.219 0.000 1.102 10 M CB -0.917 31.781 32.600 0.164 0.000 1.369 10 M HN 0.166 nan 8.290 nan 0.000 0.408 11 Y N 0.440 120.761 120.300 0.035 0.000 2.145 11 Y HA -0.149 4.402 4.550 0.000 0.000 0.286 11 Y C 2.410 178.339 175.900 0.048 0.000 1.145 11 Y CA 1.221 59.341 58.100 0.034 0.000 1.148 11 Y CB -1.006 37.467 38.460 0.022 0.000 0.981 11 Y HN 0.130 nan 8.280 nan 0.000 0.507 12 L N -0.668 120.689 121.223 0.222 0.000 1.990 12 L HA -0.279 4.065 4.340 0.006 0.000 0.213 12 L C 2.733 179.690 176.870 0.144 0.000 1.072 12 L CA 1.585 56.518 54.840 0.155 0.000 0.755 12 L CB -0.523 41.612 42.059 0.126 0.000 0.889 12 L HN 0.100 nan 8.230 nan 0.000 0.432 13 R N -0.294 120.281 120.500 0.125 0.000 2.115 13 R HA -0.114 4.230 4.340 0.006 0.000 0.230 13 R C 2.132 178.494 176.300 0.103 0.000 1.111 13 R CA 1.748 57.903 56.100 0.091 0.000 0.976 13 R CB -0.406 29.915 30.300 0.036 0.000 0.870 13 R HN 0.362 nan 8.270 nan 0.000 0.445 14 T N 1.281 115.878 114.554 0.071 0.000 2.777 14 T HA -0.052 4.301 4.350 0.006 0.000 0.266 14 T C 1.957 176.673 174.700 0.026 0.000 1.040 14 T CA 1.247 63.359 62.100 0.020 0.000 1.141 14 T CB -0.090 68.743 68.868 -0.058 0.000 0.868 14 T HN 0.178 nan 8.240 nan 0.000 0.444 15 I N -0.020 120.577 120.570 0.044 0.000 2.127 15 I HA -0.221 3.953 4.170 0.006 0.000 0.241 15 I C 2.246 178.393 176.117 0.050 0.000 1.075 15 I CA 1.619 62.941 61.300 0.036 0.000 1.334 15 I CB -0.477 37.556 38.000 0.055 0.000 1.040 15 I HN 0.191 nan 8.210 nan 0.000 0.405 16 Y N 2.126 122.422 120.300 -0.007 0.000 2.069 16 Y HA -0.390 4.163 4.550 0.005 0.000 0.278 16 Y C 2.367 178.253 175.900 -0.024 0.000 1.175 16 Y CA 2.119 60.213 58.100 -0.010 0.000 1.134 16 Y CB -0.420 38.039 38.460 -0.002 0.000 0.965 16 Y HN 0.233 nan 8.280 nan 0.000 0.498 17 D N 0.054 120.567 120.400 0.190 0.000 2.133 17 D HA -0.225 4.418 4.640 0.006 0.000 0.195 17 D C 2.325 178.608 176.300 -0.029 0.000 0.997 17 D CA 1.882 55.931 54.000 0.081 0.000 0.840 17 D CB -0.450 40.377 40.800 0.045 0.000 0.947 17 D HN 0.413 nan 8.370 nan 0.000 0.452 18 L N 0.475 121.673 121.223 -0.043 0.000 2.027 18 L HA -0.166 4.177 4.340 0.006 0.000 0.206 18 L C 2.509 179.318 176.870 -0.102 0.000 1.074 18 L CA 1.029 55.829 54.840 -0.068 0.000 0.745 18 L CB -0.329 41.692 42.059 -0.063 0.000 0.898 18 L HN -0.078 nan 8.230 nan 0.000 0.433 19 E N 0.318 120.437 120.200 -0.135 0.000 2.070 19 E HA -0.315 4.039 4.350 0.006 0.000 0.197 19 E C 2.057 178.541 176.600 -0.193 0.000 1.004 19 E CA 1.756 58.050 56.400 -0.177 0.000 0.805 19 E CB -0.030 29.529 29.700 -0.235 0.000 0.744 19 E HN 0.389 nan 8.360 nan 0.000 0.451 20 E N 0.046 120.101 120.200 -0.241 0.000 2.153 20 E HA -0.231 4.123 4.350 0.006 0.000 0.194 20 E C 1.402 177.943 176.600 -0.098 0.000 0.988 20 E CA 1.357 57.644 56.400 -0.188 0.000 0.811 20 E CB 0.021 29.623 29.700 -0.164 0.000 0.746 20 E HN 0.353 nan 8.360 nan 0.000 0.466 21 E N -1.033 119.118 120.200 -0.083 0.000 2.435 21 E HA 0.057 4.411 4.350 0.006 0.000 0.195 21 E C 0.907 177.469 176.600 -0.064 0.000 1.029 21 E CA 0.341 56.704 56.400 -0.062 0.000 0.865 21 E CB 0.372 30.039 29.700 -0.056 0.000 0.833 21 E HN 0.429 nan 8.360 nan 0.000 0.510 22 G N 1.860 110.612 108.800 -0.080 0.000 2.160 22 G HA2 -0.264 3.699 3.960 0.006 0.000 0.244 22 G HA3 -0.264 3.699 3.960 0.006 0.000 0.244 22 G C 0.047 174.902 174.900 -0.075 0.000 1.022 22 G CA 0.378 45.431 45.100 -0.077 0.000 0.741 22 G HN 0.314 nan 8.290 nan 0.000 0.508 23 V N 0.102 119.968 119.914 -0.079 0.000 2.472 23 V HA 0.780 4.903 4.120 0.006 0.000 0.290 23 V C 0.784 176.817 176.094 -0.102 0.000 1.037 23 V CA 0.219 62.472 62.300 -0.078 0.000 0.908 23 V CB 1.453 33.239 31.823 -0.062 0.000 0.985 23 V HN 0.448 nan 8.190 nan 0.000 0.454 24 T N 9.708 124.190 114.554 -0.120 0.000 2.831 24 T HA 0.147 4.501 4.350 0.006 0.000 0.291 24 T C -2.410 172.209 174.700 -0.136 0.000 0.981 24 T CA 0.095 62.081 62.100 -0.190 0.000 1.174 24 T CB 0.274 69.001 68.868 -0.234 0.000 0.929 24 T HN 0.793 nan 8.240 nan 0.000 0.532 25 P HA 0.252 nan 4.420 nan 0.000 0.269 25 P C -0.742 176.541 177.300 -0.028 0.000 1.263 25 P CA 0.024 63.080 63.100 -0.073 0.000 0.813 25 P CB 0.249 31.913 31.700 -0.060 0.000 0.868 26 L N 3.607 124.823 121.223 -0.012 0.000 2.323 26 L HA 0.441 4.785 4.340 0.006 0.000 0.265 26 L C 1.979 178.848 176.870 -0.001 0.000 1.012 26 L CA -1.099 53.754 54.840 0.022 0.000 0.820 26 L CB 1.911 43.988 42.059 0.030 0.000 1.334 26 L HN 0.167 nan 8.230 nan 0.000 0.427 27 R N 0.944 121.452 120.500 0.013 0.000 2.139 27 R HA -0.181 4.163 4.340 0.006 0.000 0.243 27 R C 2.002 178.288 176.300 -0.023 0.000 1.145 27 R CA 1.650 57.749 56.100 -0.001 0.000 0.976 27 R CB -0.299 30.018 30.300 0.029 0.000 0.866 27 R HN 0.833 nan 8.270 nan 0.000 0.449 28 A N 1.030 123.843 122.820 -0.011 0.000 1.933 28 A HA -0.148 4.175 4.320 0.006 0.000 0.218 28 A C 1.896 179.459 177.584 -0.035 0.000 1.175 28 A CA 1.138 53.165 52.037 -0.017 0.000 0.628 28 A CB -0.218 18.778 19.000 -0.006 0.000 0.814 28 A HN 0.108 nan 8.150 nan 0.000 0.444 29 R N -0.217 120.257 120.500 -0.043 0.000 2.090 29 R HA 0.031 4.375 4.340 0.006 0.000 0.228 29 R C 1.959 178.208 176.300 -0.085 0.000 1.110 29 R CA 1.258 57.325 56.100 -0.056 0.000 0.973 29 R CB -0.774 29.493 30.300 -0.054 0.000 0.869 29 R HN 0.656 nan 8.270 nan 0.000 0.440 30 I N 0.694 121.191 120.570 -0.122 0.000 2.252 30 I HA -0.192 3.982 4.170 0.006 0.000 0.245 30 I C 2.553 178.562 176.117 -0.180 0.000 1.102 30 I CA 1.161 62.333 61.300 -0.215 0.000 1.385 30 I CB -0.569 37.212 38.000 -0.364 0.000 1.064 30 I HN 0.050 nan 8.210 nan 0.000 0.414 31 A N 0.924 123.676 122.820 -0.113 0.000 1.883 31 A HA -0.245 4.079 4.320 0.006 0.000 0.217 31 A C 2.211 179.766 177.584 -0.048 0.000 1.186 31 A CA 1.891 53.890 52.037 -0.062 0.000 0.624 31 A CB -0.636 18.347 19.000 -0.029 0.000 0.822 31 A HN 0.452 nan 8.150 nan 0.000 0.444 32 E N -0.848 119.324 120.200 -0.047 0.000 2.031 32 E HA -0.200 4.154 4.350 0.006 0.000 0.193 32 E C 2.368 178.944 176.600 -0.039 0.000 0.994 32 E CA 1.371 57.749 56.400 -0.036 0.000 0.800 32 E CB -0.158 29.521 29.700 -0.036 0.000 0.752 32 E HN 0.515 nan 8.360 nan 0.000 0.447 33 R N 0.132 120.598 120.500 -0.056 0.000 2.115 33 R HA 0.000 4.344 4.340 0.006 0.000 0.230 33 R C 1.877 178.154 176.300 -0.039 0.000 1.111 33 R CA 0.814 56.884 56.100 -0.050 0.000 0.976 33 R CB 0.118 30.380 30.300 -0.063 0.000 0.870 33 R HN 0.152 nan 8.270 nan 0.000 0.445 34 L N -0.333 120.857 121.223 -0.055 0.000 2.640 34 L HA 0.168 4.512 4.340 0.006 0.000 0.230 34 L C -0.124 176.745 176.870 -0.002 0.000 1.123 34 L CA -0.246 54.579 54.840 -0.025 0.000 0.900 34 L CB 0.163 42.196 42.059 -0.045 0.000 1.146 34 L HN 0.146 nan 8.230 nan 0.000 0.484 35 D N 1.809 122.202 120.400 -0.010 0.000 2.705 35 D HA -0.193 4.450 4.640 0.006 0.000 0.240 35 D C 0.020 176.327 176.300 0.012 0.000 1.137 35 D CA 0.855 54.856 54.000 0.001 0.000 0.677 35 D CB -0.417 40.388 40.800 0.008 0.000 1.049 35 D HN 0.447 nan 8.370 nan 0.000 0.427 36 Q N -0.459 119.348 119.800 0.012 0.000 2.359 36 Q HA 0.587 4.931 4.340 0.006 0.000 0.275 36 Q C 0.378 176.393 176.000 0.025 0.000 1.082 36 Q CA -0.756 55.066 55.803 0.032 0.000 0.849 36 Q CB 1.650 30.428 28.738 0.067 0.000 1.377 36 Q HN 0.339 nan 8.270 nan 0.000 0.452 37 S N -0.694 115.026 115.700 0.032 0.000 2.600 37 S HA 0.203 4.676 4.470 0.006 0.000 0.265 37 S C 1.093 175.711 174.600 0.031 0.000 1.325 37 S CA -0.110 58.105 58.200 0.026 0.000 1.002 37 S CB 0.949 64.164 63.200 0.025 0.000 0.921 37 S HN 0.822 nan 8.310 nan 0.000 0.554 38 G N 1.253 110.067 108.800 0.023 0.000 2.421 38 G HA2 -0.057 3.906 3.960 0.006 0.000 0.216 38 G HA3 -0.057 3.906 3.960 0.006 0.000 0.216 38 G C -1.018 173.903 174.900 0.036 0.000 1.171 38 G CA 0.603 45.718 45.100 0.025 0.000 0.775 38 G HN 0.674 nan 8.290 nan 0.000 0.543 39 P HA 0.007 nan 4.420 nan 0.000 0.220 39 P C 1.907 179.233 177.300 0.043 0.000 1.148 39 P CA 1.318 64.437 63.100 0.032 0.000 0.803 39 P CB -0.120 31.594 31.700 0.023 0.000 0.782 40 T N -0.210 114.375 114.554 0.052 0.000 2.737 40 T HA -0.130 4.224 4.350 0.006 0.000 0.265 40 T C 1.836 176.605 174.700 0.116 0.000 1.038 40 T CA 1.741 63.881 62.100 0.068 0.000 1.144 40 T CB -1.117 67.794 68.868 0.072 0.000 0.866 40 T HN 0.048 nan 8.240 nan 0.000 0.434 41 V N 0.699 120.704 119.914 0.152 0.000 2.358 41 V HA -0.113 4.011 4.120 0.006 0.000 0.246 41 V C 2.320 178.531 176.094 0.195 0.000 1.047 41 V CA 2.150 64.605 62.300 0.259 0.000 1.035 41 V CB -1.075 30.839 31.823 0.152 0.000 0.658 41 V HN 0.371 nan 8.190 nan 0.000 0.452 42 S N -0.239 115.525 115.700 0.106 0.000 2.383 42 S HA -0.205 4.269 4.470 0.006 0.000 0.229 42 S C 2.037 176.672 174.600 0.058 0.000 1.030 42 S CA 1.801 60.046 58.200 0.075 0.000 1.002 42 S CB -0.446 62.783 63.200 0.048 0.000 0.829 42 S HN 0.678 nan 8.310 nan 0.000 0.467 43 Q N 0.748 120.576 119.800 0.047 0.000 2.046 43 Q HA -0.023 4.320 4.340 0.006 0.000 0.200 43 Q C 2.408 178.407 176.000 -0.002 0.000 0.975 43 Q CA 1.388 57.203 55.803 0.019 0.000 0.836 43 Q CB -1.072 27.672 28.738 0.010 0.000 0.896 43 Q HN 0.494 nan 8.270 nan 0.000 0.428 44 T N 0.764 115.310 114.554 -0.012 0.000 2.708 44 T HA -0.089 4.264 4.350 0.006 0.000 0.266 44 T C 2.011 176.664 174.700 -0.077 0.000 1.037 44 T CA 1.300 63.324 62.100 -0.127 0.000 1.146 44 T CB -0.281 68.366 68.868 -0.368 0.000 0.865 44 T HN 0.034 nan 8.240 nan 0.000 0.435 45 V N 1.622 121.570 119.914 0.056 0.000 2.469 45 V HA -0.194 3.930 4.120 0.006 0.000 0.251 45 V C 2.666 178.784 176.094 0.039 0.000 1.064 45 V CA 1.801 64.156 62.300 0.092 0.000 1.066 45 V CB -0.751 31.156 31.823 0.140 0.000 0.667 45 V HN 0.453 nan 8.190 nan 0.000 0.461 46 S N -0.696 115.018 115.700 0.024 0.000 2.368 46 S HA -0.164 4.310 4.470 0.006 0.000 0.225 46 S C 2.089 176.688 174.600 -0.002 0.000 1.030 46 S CA 1.301 59.509 58.200 0.012 0.000 0.999 46 S CB -0.272 62.933 63.200 0.009 0.000 0.844 46 S HN 0.551 nan 8.310 nan 0.000 0.459 47 R N 0.679 121.167 120.500 -0.020 0.000 2.081 47 R HA 0.048 4.392 4.340 0.006 0.000 0.235 47 R C 2.348 178.633 176.300 -0.025 0.000 1.131 47 R CA 1.342 57.424 56.100 -0.030 0.000 0.960 47 R CB -0.393 29.874 30.300 -0.054 0.000 0.856 47 R HN 0.416 nan 8.270 nan 0.000 0.436 48 M N -0.000 119.583 119.600 -0.027 0.000 2.279 48 M HA -0.167 4.317 4.480 0.006 0.000 0.264 48 M C 2.105 178.411 176.300 0.010 0.000 1.062 48 M CA 1.507 56.802 55.300 -0.009 0.000 1.099 48 M CB -0.115 32.487 32.600 0.005 0.000 1.394 48 M HN 0.176 nan 8.290 nan 0.000 0.426 49 E N 0.472 120.681 120.200 0.014 0.000 2.122 49 E HA -0.139 4.215 4.350 0.006 0.000 0.190 49 E C 2.136 178.742 176.600 0.010 0.000 0.977 49 E CA 0.523 56.933 56.400 0.017 0.000 0.820 49 E CB 0.102 29.814 29.700 0.021 0.000 0.770 49 E HN 0.319 nan 8.360 nan 0.000 0.462 50 R N 0.439 120.942 120.500 0.004 0.000 2.117 50 R HA -0.159 4.185 4.340 0.006 0.000 0.243 50 R C 0.550 176.850 176.300 0.001 0.000 1.143 50 R CA 1.861 57.961 56.100 0.001 0.000 0.968 50 R CB 0.003 30.300 30.300 -0.005 0.000 0.863 50 R HN 0.121 nan 8.270 nan 0.000 0.444 51 D N -1.447 118.953 120.400 -0.001 0.000 2.342 51 D HA 0.154 4.798 4.640 0.006 0.000 0.221 51 D C 0.600 176.903 176.300 0.005 0.000 1.101 51 D CA 0.816 54.816 54.000 -0.001 0.000 0.837 51 D CB 0.812 41.608 40.800 -0.007 0.000 0.938 51 D HN 0.502 nan 8.370 nan 0.000 0.508 52 G N 0.640 109.446 108.800 0.010 0.000 2.136 52 G HA2 -0.291 3.673 3.960 0.006 0.000 0.242 52 G HA3 -0.291 3.673 3.960 0.006 0.000 0.242 52 G C 0.987 175.899 174.900 0.020 0.000 0.989 52 G CA 0.278 45.387 45.100 0.014 0.000 0.682 52 G HN 0.426 nan 8.290 nan 0.000 0.522 53 L N -1.192 120.044 121.223 0.022 0.000 2.416 53 L HA 0.451 4.795 4.340 0.006 0.000 0.216 53 L C 1.136 178.031 176.870 0.041 0.000 1.098 53 L CA 1.119 55.978 54.840 0.031 0.000 0.840 53 L CB -0.097 41.981 42.059 0.031 0.000 0.981 53 L HN 0.528 nan 8.230 nan 0.000 0.462 54 L N -2.857 118.389 121.223 0.038 0.000 3.041 54 L HA 0.537 4.881 4.340 0.006 0.000 0.278 54 L C -1.089 175.804 176.870 0.038 0.000 1.051 54 L CA -1.127 53.739 54.840 0.044 0.000 0.957 54 L CB 1.429 43.523 42.059 0.058 0.000 1.538 54 L HN 0.015 nan 8.230 nan 0.000 0.393 55 R N -0.404 120.120 120.500 0.041 0.000 2.707 55 R HA 0.860 5.204 4.340 0.006 0.000 0.272 55 R C -1.770 174.556 176.300 0.043 0.000 1.011 55 R CA -0.970 55.152 56.100 0.036 0.000 0.893 55 R CB 1.992 32.309 30.300 0.028 0.000 1.233 55 R HN 0.430 nan 8.270 nan 0.000 0.464 56 V N 2.153 122.089 119.914 0.037 0.000 2.385 56 V HA 0.401 4.525 4.120 0.006 0.000 0.269 56 V C 0.965 177.073 176.094 0.025 0.000 1.043 56 V CA -0.404 61.919 62.300 0.038 0.000 0.906 56 V CB 0.627 32.469 31.823 0.033 0.000 0.995 56 V HN 0.935 nan 8.190 nan 0.000 0.467 57 A N 4.282 127.119 122.820 0.029 0.000 2.429 57 A HA 0.474 4.798 4.320 0.006 0.000 0.242 57 A C 1.731 179.296 177.584 -0.033 0.000 1.088 57 A CA 0.458 52.495 52.037 -0.002 0.000 0.784 57 A CB -0.075 18.921 19.000 -0.007 0.000 1.038 57 A HN 1.056 nan 8.150 nan 0.000 0.501 58 G N -0.053 108.720 108.800 -0.046 0.000 2.432 58 G HA2 -0.202 3.762 3.960 0.006 0.000 0.219 58 G HA3 -0.202 3.762 3.960 0.006 0.000 0.219 58 G C 0.708 175.558 174.900 -0.084 0.000 1.135 58 G CA 1.273 46.342 45.100 -0.051 0.000 0.767 58 G HN 0.898 nan 8.290 nan 0.000 0.550 59 D N -0.737 119.572 120.400 -0.153 0.000 2.336 59 D HA 0.046 4.690 4.640 0.006 0.000 0.228 59 D C 1.152 177.310 176.300 -0.237 0.000 1.120 59 D CA -0.366 53.500 54.000 -0.224 0.000 0.839 59 D CB -0.256 40.338 40.800 -0.343 0.000 0.932 59 D HN 0.360 nan 8.370 nan 0.000 0.509 60 R N -0.937 119.490 120.500 -0.121 0.000 3.892 60 R HA -0.163 4.180 4.340 0.006 0.000 0.441 60 R C -0.415 175.933 176.300 0.080 0.000 1.052 60 R CA 0.535 56.624 56.100 -0.019 0.000 1.190 60 R CB -2.903 27.395 30.300 -0.002 0.000 1.808 60 R HN 0.538 nan 8.270 nan 0.000 0.538 61 H N 1.011 120.083 119.070 0.002 0.000 2.848 61 H HA 0.201 4.760 4.556 0.005 0.000 0.341 61 H C 0.553 175.885 175.328 0.007 0.000 1.060 61 H CA -0.285 55.764 56.048 0.001 0.000 1.444 61 H CB 0.586 30.347 29.762 -0.002 0.000 1.446 61 H HN 0.012 nan 8.280 nan 0.000 0.583 62 L N 3.898 125.197 121.223 0.128 0.000 2.283 62 L HA 0.168 4.511 4.340 0.006 0.000 0.287 62 L C 0.090 176.998 176.870 0.063 0.000 1.073 62 L CA 0.022 54.909 54.840 0.079 0.000 0.822 62 L CB 0.411 42.505 42.059 0.058 0.000 1.186 62 L HN 0.584 nan 8.230 nan 0.000 0.436 63 E N 4.802 125.040 120.200 0.063 0.000 2.092 63 E HA 0.357 4.711 4.350 0.006 0.000 0.271 63 E C -0.729 175.897 176.600 0.044 0.000 0.919 63 E CA -0.564 55.866 56.400 0.049 0.000 0.760 63 E CB 1.771 31.502 29.700 0.051 0.000 1.106 63 E HN 0.485 nan 8.360 nan 0.000 0.408 64 L N 3.346 124.593 121.223 0.041 0.000 2.455 64 L HA 0.072 4.415 4.340 0.006 0.000 0.272 64 L C 1.147 178.041 176.870 0.040 0.000 1.174 64 L CA -0.051 54.817 54.840 0.047 0.000 0.869 64 L CB 0.076 42.168 42.059 0.055 0.000 1.130 64 L HN 0.614 nan 8.230 nan 0.000 0.474 65 T N -1.535 113.043 114.554 0.040 0.000 2.788 65 T HA 0.043 4.397 4.350 0.006 0.000 0.287 65 T C 0.964 175.685 174.700 0.035 0.000 1.007 65 T CA -0.626 61.493 62.100 0.033 0.000 1.005 65 T CB 1.266 70.151 68.868 0.030 0.000 1.012 65 T HN 0.697 nan 8.240 nan 0.000 0.530 66 E N 0.223 120.441 120.200 0.030 0.000 2.085 66 E HA -0.222 4.132 4.350 0.006 0.000 0.194 66 E C 2.099 178.719 176.600 0.034 0.000 0.994 66 E CA 1.363 57.782 56.400 0.031 0.000 0.801 66 E CB -0.100 29.615 29.700 0.025 0.000 0.743 66 E HN 0.764 nan 8.360 nan 0.000 0.453 67 K N -0.240 120.178 120.400 0.030 0.000 2.057 67 K HA -0.117 4.207 4.320 0.006 0.000 0.207 67 K C 2.091 178.714 176.600 0.037 0.000 1.049 67 K CA 1.468 57.773 56.287 0.030 0.000 0.931 67 K CB -0.329 32.186 32.500 0.024 0.000 0.714 67 K HN 0.162 nan 8.250 nan 0.000 0.440 68 G N 1.162 109.987 108.800 0.042 0.000 2.418 68 G HA2 -0.294 3.670 3.960 0.006 0.000 0.217 68 G HA3 -0.294 3.670 3.960 0.006 0.000 0.217 68 G C 1.613 176.553 174.900 0.067 0.000 1.158 68 G CA 0.910 46.042 45.100 0.053 0.000 0.771 68 G HN 0.374 nan 8.290 nan 0.000 0.545 69 R N 0.584 121.125 120.500 0.069 0.000 2.148 69 R HA 0.225 4.569 4.340 0.006 0.000 0.223 69 R C 2.695 179.048 176.300 0.088 0.000 1.088 69 R CA 1.428 57.584 56.100 0.094 0.000 0.985 69 R CB -0.366 29.985 30.300 0.084 0.000 0.880 69 R HN 0.242 nan 8.270 nan 0.000 0.451 70 A N 1.032 123.888 122.820 0.061 0.000 1.873 70 A HA -0.118 4.206 4.320 0.006 0.000 0.215 70 A C 2.150 179.756 177.584 0.037 0.000 1.186 70 A CA 1.188 53.253 52.037 0.046 0.000 0.616 70 A CB -0.655 18.366 19.000 0.035 0.000 0.823 70 A HN 0.418 nan 8.150 nan 0.000 0.442 71 L N -0.768 120.479 121.223 0.039 0.000 2.046 71 L HA -0.181 4.162 4.340 0.006 0.000 0.208 71 L C 2.961 179.848 176.870 0.029 0.000 1.077 71 L CA 1.361 56.222 54.840 0.034 0.000 0.747 71 L CB -0.495 41.588 42.059 0.040 0.000 0.896 71 L HN 0.455 nan 8.230 nan 0.000 0.432 72 A N 0.349 123.199 122.820 0.051 0.000 1.865 72 A HA -0.258 4.066 4.320 0.006 0.000 0.217 72 A C 2.082 179.613 177.584 -0.088 0.000 1.191 72 A CA 1.906 53.970 52.037 0.045 0.000 0.623 72 A CB -0.790 18.307 19.000 0.162 0.000 0.826 72 A HN 0.444 nan 8.150 nan 0.000 0.444 73 I N -0.173 120.371 120.570 -0.043 0.000 2.208 73 I HA -0.324 3.850 4.170 0.006 0.000 0.245 73 I C 2.908 178.948 176.117 -0.127 0.000 1.097 73 I CA 1.172 62.394 61.300 -0.130 0.000 1.363 73 I CB -0.241 37.775 38.000 0.026 0.000 1.051 73 I HN 0.371 nan 8.210 nan 0.000 0.413 74 A N -0.102 122.685 122.820 -0.055 0.000 1.972 74 A HA -0.116 4.208 4.320 0.006 0.000 0.219 74 A C 2.375 179.932 177.584 -0.045 0.000 1.169 74 A CA 1.529 53.546 52.037 -0.034 0.000 0.635 74 A CB -0.678 18.319 19.000 -0.005 0.000 0.810 74 A HN 0.270 nan 8.150 nan 0.000 0.446 75 V N -0.938 118.938 119.914 -0.063 0.000 2.407 75 V HA -0.186 3.938 4.120 0.006 0.000 0.245 75 V C 2.486 178.527 176.094 -0.089 0.000 1.041 75 V CA 2.019 64.284 62.300 -0.058 0.000 1.040 75 V CB -0.500 31.309 31.823 -0.023 0.000 0.671 75 V HN 0.650 nan 8.190 nan 0.000 0.455 76 M N 0.247 119.733 119.600 -0.189 0.000 2.229 76 M HA -0.116 4.367 4.480 0.006 0.000 0.264 76 M C 2.142 178.402 176.300 -0.066 0.000 1.063 76 M CA 1.757 56.936 55.300 -0.201 0.000 1.114 76 M CB -0.604 31.666 32.600 -0.549 0.000 1.387 76 M HN 0.140 nan 8.290 nan 0.000 0.420 77 R N -0.055 120.397 120.500 -0.079 0.000 2.083 77 R HA -0.185 4.159 4.340 0.006 0.000 0.237 77 R C 2.046 178.350 176.300 0.006 0.000 1.137 77 R CA 2.064 58.150 56.100 -0.023 0.000 0.951 77 R CB -0.145 30.141 30.300 -0.023 0.000 0.851 77 R HN 0.385 nan 8.270 nan 0.000 0.434 78 K N -1.245 119.157 120.400 0.003 0.000 2.057 78 K HA -0.223 4.100 4.320 0.006 0.000 0.207 78 K C 2.097 178.716 176.600 0.032 0.000 1.049 78 K CA 1.843 58.141 56.287 0.018 0.000 0.931 78 K CB -0.400 32.102 32.500 0.004 0.000 0.714 78 K HN 0.330 nan 8.250 nan 0.000 0.440 79 H N 0.936 119.967 119.070 -0.065 0.000 2.289 79 H HA -0.079 4.481 4.556 0.006 0.000 0.296 79 H C 1.984 177.300 175.328 -0.020 0.000 1.091 79 H CA 1.957 57.965 56.048 -0.068 0.000 1.274 79 H CB 0.197 29.903 29.762 -0.093 0.000 1.364 79 H HN 0.013 nan 8.280 nan 0.000 0.490 80 R N -0.559 119.976 120.500 0.058 0.000 2.153 80 R HA 0.038 4.381 4.340 0.006 0.000 0.218 80 R C 2.519 178.814 176.300 -0.007 0.000 1.072 80 R CA 0.891 57.015 56.100 0.040 0.000 0.990 80 R CB 0.032 30.397 30.300 0.109 0.000 0.889 80 R HN 0.335 nan 8.270 nan 0.000 0.452 81 L N -0.178 121.044 121.223 -0.001 0.000 2.056 81 L HA -0.114 4.230 4.340 0.006 0.000 0.207 81 L C 2.526 179.390 176.870 -0.010 0.000 1.078 81 L CA 1.155 55.997 54.840 0.002 0.000 0.749 81 L CB -0.471 41.599 42.059 0.019 0.000 0.901 81 L HN 0.241 nan 8.230 nan 0.000 0.433 82 A N -0.184 122.624 122.820 -0.021 0.000 1.978 82 A HA -0.229 4.095 4.320 0.006 0.000 0.220 82 A C 2.133 179.610 177.584 -0.178 0.000 1.170 82 A CA 1.680 53.694 52.037 -0.037 0.000 0.636 82 A CB -0.384 18.608 19.000 -0.014 0.000 0.810 82 A HN 0.472 nan 8.150 nan 0.000 0.448 83 E N -0.848 119.237 120.200 -0.191 0.000 2.107 83 E HA -0.130 4.224 4.350 0.006 0.000 0.191 83 E C 2.344 178.872 176.600 -0.120 0.000 0.982 83 E CA 0.525 56.828 56.400 -0.160 0.000 0.809 83 E CB -0.128 29.534 29.700 -0.064 0.000 0.756 83 E HN 0.376 nan 8.360 nan 0.000 0.459 84 R N 0.657 121.107 120.500 -0.083 0.000 2.070 84 R HA -0.133 4.211 4.340 0.006 0.000 0.233 84 R C 2.501 178.761 176.300 -0.065 0.000 1.137 84 R CA 0.758 56.816 56.100 -0.070 0.000 0.945 84 R CB -0.791 29.486 30.300 -0.038 0.000 0.845 84 R HN 0.178 nan 8.270 nan 0.000 0.430 85 L N 1.371 122.567 121.223 -0.045 0.000 2.013 85 L HA -0.162 4.182 4.340 0.006 0.000 0.212 85 L C 2.161 178.995 176.870 -0.059 0.000 1.073 85 L CA 1.683 56.511 54.840 -0.020 0.000 0.753 85 L CB -0.615 41.472 42.059 0.047 0.000 0.890 85 L HN 0.120 nan 8.230 nan 0.000 0.432 86 L N -1.929 119.213 121.223 -0.136 0.000 2.275 86 L HA -0.144 4.200 4.340 0.006 0.000 0.215 86 L C 2.115 178.906 176.870 -0.131 0.000 1.119 86 L CA 0.542 55.271 54.840 -0.186 0.000 0.790 86 L CB -0.312 41.550 42.059 -0.328 0.000 0.919 86 L HN 0.162 nan 8.230 nan 0.000 0.443 87 V N -1.391 118.451 119.914 -0.121 0.000 2.521 87 V HA -0.081 4.043 4.120 0.006 0.000 0.239 87 V C 1.787 177.829 176.094 -0.087 0.000 1.053 87 V CA 1.043 63.274 62.300 -0.115 0.000 1.073 87 V CB -0.141 31.586 31.823 -0.161 0.000 0.746 87 V HN 0.248 nan 8.190 nan 0.000 0.476 88 D N 0.169 120.523 120.400 -0.077 0.000 2.144 88 D HA -0.100 4.543 4.640 0.006 0.000 0.200 88 D C 1.875 178.152 176.300 -0.038 0.000 0.978 88 D CA 1.288 55.255 54.000 -0.055 0.000 0.833 88 D CB 0.147 40.919 40.800 -0.047 0.000 0.961 88 D HN 0.325 nan 8.370 nan 0.000 0.470 89 V N -0.167 119.728 119.914 -0.032 0.000 2.854 89 V HA 0.093 4.217 4.120 0.006 0.000 0.236 89 V C 2.230 178.316 176.094 -0.012 0.000 1.157 89 V CA 0.145 62.437 62.300 -0.014 0.000 1.187 89 V CB 0.126 31.951 31.823 0.002 0.000 0.949 89 V HN 0.032 nan 8.190 nan 0.000 0.488 90 I N 1.038 121.598 120.570 -0.017 0.000 2.500 90 I HA 0.132 4.305 4.170 0.006 0.000 0.252 90 I C 1.746 177.848 176.117 -0.024 0.000 1.142 90 I CA 1.318 62.612 61.300 -0.011 0.000 1.451 90 I CB -0.362 37.632 38.000 -0.009 0.000 1.093 90 I HN 0.561 nan 8.210 nan 0.000 0.430 91 G N 1.843 110.618 108.800 -0.043 0.000 2.149 91 G HA2 -0.257 3.707 3.960 0.006 0.000 0.235 91 G HA3 -0.257 3.707 3.960 0.006 0.000 0.235 91 G C -0.004 174.869 174.900 -0.044 0.000 1.018 91 G CA -0.258 44.817 45.100 -0.042 0.000 0.728 91 G HN 0.208 nan 8.290 nan 0.000 0.508 92 L N 1.207 122.394 121.223 -0.061 0.000 2.453 92 L HA 0.523 4.867 4.340 0.006 0.000 0.272 92 L C -1.307 175.535 176.870 -0.047 0.000 1.182 92 L CA -1.337 53.468 54.840 -0.059 0.000 0.858 92 L CB 0.102 42.103 42.059 -0.096 0.000 1.120 92 L HN 0.023 nan 8.230 nan 0.000 0.474 93 P HA -0.150 nan 4.420 nan 0.000 0.264 93 P C 0.497 177.796 177.300 -0.001 0.000 1.179 93 P CA 0.346 63.438 63.100 -0.014 0.000 0.763 93 P CB 0.216 31.914 31.700 -0.003 0.000 0.806 94 W N 2.412 123.717 121.300 0.007 0.000 2.364 94 W HA -0.168 4.496 4.660 0.006 0.000 0.281 94 W C 2.025 178.625 176.519 0.135 0.000 1.219 94 W CA 1.656 59.030 57.345 0.049 0.000 1.220 94 W CB -0.786 28.693 29.460 0.031 0.000 1.127 94 W HN 0.669 nan 8.180 nan 0.000 0.556 95 E N -0.616 119.633 120.200 0.082 0.000 2.347 95 E HA -0.185 4.169 4.350 0.006 0.000 0.196 95 E C 1.460 178.101 176.600 0.068 0.000 1.008 95 E CA 1.810 58.256 56.400 0.076 0.000 0.852 95 E CB -0.497 29.229 29.700 0.043 0.000 0.783 95 E HN 0.493 nan 8.360 nan 0.000 0.505 96 E N 0.208 120.439 120.200 0.052 0.000 2.538 96 E HA 0.031 4.385 4.350 0.006 0.000 0.207 96 E C 1.628 178.229 176.600 0.001 0.000 1.002 96 E CA 0.332 56.748 56.400 0.025 0.000 0.952 96 E CB 1.301 31.001 29.700 0.001 0.000 1.031 96 E HN 0.306 nan 8.360 nan 0.000 0.476 97 V N -1.268 118.668 119.914 0.037 0.000 2.407 97 V HA -0.178 3.946 4.120 0.006 0.000 0.245 97 V C 2.233 178.302 176.094 -0.042 0.000 1.041 97 V CA 1.959 64.240 62.300 -0.032 0.000 1.040 97 V CB -0.427 31.404 31.823 0.015 0.000 0.671 97 V HN 0.281 nan 8.190 nan 0.000 0.455 98 H N 1.460 120.529 119.070 -0.002 0.000 2.352 98 H HA -0.033 4.526 4.556 0.005 0.000 0.299 98 H C 2.203 177.550 175.328 0.031 0.000 1.097 98 H CA 2.521 58.577 56.048 0.015 0.000 1.311 98 H CB -0.444 29.323 29.762 0.009 0.000 1.377 98 H HN 0.535 nan 8.280 nan 0.000 0.504 99 A N 0.356 123.210 122.820 0.057 0.000 1.892 99 A HA -0.278 4.046 4.320 0.006 0.000 0.218 99 A C 2.349 179.890 177.584 -0.072 0.000 1.188 99 A CA 2.154 54.199 52.037 0.013 0.000 0.631 99 A CB -0.760 18.270 19.000 0.049 0.000 0.822 99 A HN 0.631 nan 8.150 nan 0.000 0.447 100 E N -0.231 119.879 120.200 -0.151 0.000 2.047 100 E HA -0.000 4.353 4.350 0.006 0.000 0.191 100 E C 2.042 178.400 176.600 -0.404 0.000 0.987 100 E CA 1.431 57.660 56.400 -0.285 0.000 0.799 100 E CB -0.429 28.993 29.700 -0.464 0.000 0.752 100 E HN 0.476 nan 8.360 nan 0.000 0.449 101 A N 0.078 122.632 122.820 -0.445 0.000 2.019 101 A HA -0.207 4.117 4.320 0.006 0.000 0.219 101 A C 2.499 179.996 177.584 -0.145 0.000 1.164 101 A CA 1.412 53.203 52.037 -0.410 0.000 0.644 101 A CB -1.231 17.352 19.000 -0.695 0.000 0.805 101 A HN 0.558 nan 8.150 nan 0.000 0.449 102 C N -0.682 118.548 119.300 -0.117 0.000 2.419 102 C HA -0.014 4.449 4.460 0.006 0.000 0.281 102 C C 2.822 177.876 174.990 0.106 0.000 1.336 102 C CA 1.180 60.189 59.018 -0.015 0.000 1.770 102 C CB -1.258 26.419 27.740 -0.105 0.000 1.929 102 C HN 0.626 nan 8.230 nan 0.000 0.509 103 R N -1.597 119.010 120.500 0.178 0.000 2.156 103 R HA 0.007 4.351 4.340 0.006 0.000 0.207 103 R C 2.007 178.510 176.300 0.339 0.000 1.040 103 R CA 1.138 57.434 56.100 0.327 0.000 1.013 103 R CB -0.343 30.139 30.300 0.303 0.000 0.931 103 R HN 0.514 nan 8.270 nan 0.000 0.465 104 W N 2.416 123.691 121.300 -0.042 0.000 2.381 104 W HA -0.119 4.543 4.660 0.004 0.000 0.301 104 W C 2.046 178.496 176.519 -0.115 0.000 1.205 104 W CA 1.153 58.461 57.345 -0.061 0.000 1.285 104 W CB -0.649 28.765 29.460 -0.076 0.000 1.133 104 W HN 0.229 nan 8.180 nan 0.000 0.521 105 E N -0.933 119.273 120.200 0.009 0.000 2.284 105 E HA -0.278 4.076 4.350 0.006 0.000 0.200 105 E C 1.344 177.814 176.600 -0.216 0.000 1.008 105 E CA 1.829 58.133 56.400 -0.160 0.000 0.829 105 E CB -0.821 28.713 29.700 -0.277 0.000 0.744 105 E HN 0.390 nan 8.360 nan 0.000 0.491 106 H N 0.077 119.197 119.070 0.083 0.000 2.563 106 H HA 0.107 4.668 4.556 0.010 0.000 0.264 106 H C 2.015 177.349 175.328 0.010 0.000 0.957 106 H CA 1.237 57.311 56.048 0.042 0.000 1.173 106 H CB 0.993 30.782 29.762 0.044 0.000 1.420 106 H HN 0.330 nan 8.280 nan 0.000 0.551 107 V N -3.148 116.802 119.914 0.062 0.000 3.604 107 V HA 0.244 4.368 4.120 0.006 0.000 0.277 107 V C 0.974 177.037 176.094 -0.053 0.000 1.399 107 V CA -0.149 62.143 62.300 -0.012 0.000 1.034 107 V CB 0.247 32.026 31.823 -0.073 0.000 0.824 107 V HN -0.035 nan 8.190 nan 0.000 0.439 108 M N 3.316 122.890 119.600 -0.042 0.000 2.238 108 M HA 0.292 4.776 4.480 0.006 0.000 0.350 108 M C 0.755 177.041 176.300 -0.022 0.000 1.321 108 M CA 0.539 55.814 55.300 -0.042 0.000 1.097 108 M CB 1.134 33.733 32.600 -0.002 0.000 1.713 108 M HN 0.643 nan 8.290 nan 0.000 0.455 109 S N 2.362 118.044 115.700 -0.029 0.000 2.669 109 S HA 0.219 4.693 4.470 0.006 0.000 0.270 109 S C 0.658 175.253 174.600 -0.009 0.000 1.225 109 S CA -0.738 57.451 58.200 -0.017 0.000 0.991 109 S CB 1.144 64.331 63.200 -0.022 0.000 0.987 109 S HN 0.756 nan 8.310 nan 0.000 0.552 110 E N 0.774 120.971 120.200 -0.005 0.000 2.106 110 E HA -0.141 4.213 4.350 0.006 0.000 0.192 110 E C 1.174 177.773 176.600 -0.002 0.000 0.984 110 E CA 1.506 57.906 56.400 -0.001 0.000 0.806 110 E CB -0.300 29.401 29.700 0.001 0.000 0.750 110 E HN 0.741 nan 8.360 nan 0.000 0.458 111 D N 0.671 121.068 120.400 -0.005 0.000 2.106 111 D HA -0.181 4.463 4.640 0.006 0.000 0.191 111 D C 2.010 178.306 176.300 -0.006 0.000 0.997 111 D CA 1.100 55.096 54.000 -0.006 0.000 0.834 111 D CB -0.429 40.365 40.800 -0.009 0.000 0.956 111 D HN -0.019 nan 8.370 nan 0.000 0.448 112 V N 0.977 120.885 119.914 -0.010 0.000 2.255 112 V HA -0.277 3.847 4.120 0.006 0.000 0.247 112 V C 2.278 178.375 176.094 0.004 0.000 1.051 112 V CA 1.892 64.187 62.300 -0.007 0.000 1.018 112 V CB -0.561 31.250 31.823 -0.019 0.000 0.641 112 V HN 0.238 nan 8.190 nan 0.000 0.445 113 E N -0.195 120.008 120.200 0.006 0.000 2.086 113 E HA -0.293 4.061 4.350 0.006 0.000 0.200 113 E C 2.457 179.063 176.600 0.010 0.000 1.012 113 E CA 1.664 58.072 56.400 0.012 0.000 0.812 113 E CB -0.262 29.444 29.700 0.009 0.000 0.743 113 E HN 0.542 nan 8.360 nan 0.000 0.453 114 R N 0.201 120.705 120.500 0.006 0.000 2.096 114 R HA -0.040 4.303 4.340 0.006 0.000 0.235 114 R C 2.315 178.619 176.300 0.006 0.000 1.127 114 R CA 0.675 56.779 56.100 0.006 0.000 0.968 114 R CB -0.069 30.233 30.300 0.004 0.000 0.861 114 R HN 0.023 nan 8.270 nan 0.000 0.440 115 R N 0.648 121.151 120.500 0.005 0.000 2.189 115 R HA -0.016 4.328 4.340 0.006 0.000 0.223 115 R C 2.112 178.417 176.300 0.009 0.000 1.092 115 R CA 0.838 56.941 56.100 0.005 0.000 0.989 115 R CB -0.319 29.983 30.300 0.003 0.000 0.876 115 R HN 0.294 nan 8.270 nan 0.000 0.457 116 L N -0.097 121.134 121.223 0.013 0.000 2.209 116 L HA -0.051 4.293 4.340 0.006 0.000 0.207 116 L C 2.216 179.093 176.870 0.012 0.000 1.094 116 L CA 0.366 55.216 54.840 0.017 0.000 0.790 116 L CB -0.189 41.886 42.059 0.026 0.000 0.932 116 L HN -0.127 nan 8.230 nan 0.000 0.447 117 V N -0.228 119.692 119.914 0.010 0.000 2.343 117 V HA -0.253 3.871 4.120 0.006 0.000 0.247 117 V C 2.540 178.638 176.094 0.006 0.000 1.051 117 V CA 1.465 63.770 62.300 0.008 0.000 1.036 117 V CB -0.599 31.229 31.823 0.008 0.000 0.654 117 V HN 0.381 nan 8.190 nan 0.000 0.451 118 K N 0.287 120.690 120.400 0.006 0.000 1.973 118 K HA -0.066 4.258 4.320 0.006 0.000 0.210 118 K C 2.198 178.801 176.600 0.004 0.000 1.045 118 K CA 1.263 57.553 56.287 0.004 0.000 0.937 118 K CB -1.119 31.384 32.500 0.004 0.000 0.721 118 K HN 0.377 nan 8.250 nan 0.000 0.438 119 V N 1.962 121.880 119.914 0.005 0.000 2.392 119 V HA -0.192 3.932 4.120 0.006 0.000 0.249 119 V C 2.186 178.282 176.094 0.003 0.000 1.059 119 V CA 1.494 63.797 62.300 0.005 0.000 1.051 119 V CB -0.433 31.396 31.823 0.009 0.000 0.658 119 V HN 0.214 nan 8.190 nan 0.000 0.455 120 L N -0.062 121.162 121.223 0.003 0.000 2.611 120 L HA 0.242 4.585 4.340 0.006 0.000 0.229 120 L C 0.272 177.140 176.870 -0.003 0.000 1.137 120 L CA -0.005 54.834 54.840 -0.001 0.000 0.901 120 L CB -0.356 41.702 42.059 -0.002 0.000 1.098 120 L HN 0.406 nan 8.230 nan 0.000 0.456 121 N N 1.761 120.460 118.700 -0.001 0.000 2.643 121 N HA -0.205 4.539 4.740 0.006 0.000 0.267 121 N C -0.622 174.888 175.510 -0.000 0.000 1.158 121 N CA 0.351 53.400 53.050 -0.001 0.000 0.684 121 N CB -1.539 36.946 38.487 -0.003 0.000 0.879 121 N HN 0.409 nan 8.380 nan 0.000 0.553 122 N N -1.294 117.407 118.700 0.002 0.000 2.726 122 N HA -0.165 4.579 4.740 0.006 0.000 0.287 122 N C -2.122 173.390 175.510 0.004 0.000 1.052 122 N CA 0.565 53.617 53.050 0.004 0.000 0.805 122 N CB -0.169 38.321 38.487 0.004 0.000 0.944 122 N HN 0.418 nan 8.380 nan 0.000 0.574 123 P HA 0.126 nan 4.420 nan 0.000 0.277 123 P C 0.700 178.006 177.300 0.009 0.000 1.240 123 P CA -0.020 63.081 63.100 0.003 0.000 0.798 123 P CB 0.971 32.671 31.700 0.000 0.000 0.979 124 T N -3.537 111.024 114.554 0.011 0.000 3.041 124 T HA 0.182 4.536 4.350 0.006 0.000 0.276 124 T C 0.509 175.225 174.700 0.027 0.000 0.948 124 T CA 0.087 62.198 62.100 0.019 0.000 0.885 124 T CB -0.389 68.490 68.868 0.018 0.000 1.175 124 T HN 0.596 nan 8.240 nan 0.000 0.529 125 T N -0.391 114.177 114.554 0.024 0.000 2.906 125 T HA 0.693 5.047 4.350 0.006 0.000 0.295 125 T C -0.190 174.532 174.700 0.036 0.000 1.075 125 T CA -0.490 61.631 62.100 0.036 0.000 1.005 125 T CB 1.827 70.714 68.868 0.031 0.000 1.136 125 T HN 0.152 nan 8.240 nan 0.000 0.498 126 S N 0.947 116.689 115.700 0.070 0.000 2.589 126 S HA 0.290 4.764 4.470 0.006 0.000 0.265 126 S C -1.483 173.124 174.600 0.010 0.000 1.342 126 S CA -1.092 57.160 58.200 0.088 0.000 1.005 126 S CB 0.071 63.401 63.200 0.217 0.000 0.909 126 S HN 0.591 nan 8.310 nan 0.000 0.555 127 P HA -0.034 nan 4.420 nan 0.000 0.220 127 P C 0.285 177.362 177.300 -0.371 0.000 1.144 127 P CA 1.312 64.223 63.100 -0.315 0.000 0.800 127 P CB -0.072 31.290 31.700 -0.562 0.000 0.772 128 F N -2.320 117.636 119.950 0.009 0.000 2.765 128 F HA 0.348 4.880 4.527 0.007 0.000 0.302 128 F C 1.898 177.706 175.800 0.014 0.000 1.111 128 F CA 0.620 58.627 58.000 0.012 0.000 1.359 128 F CB -0.299 38.714 39.000 0.021 0.000 1.097 128 F HN -0.001 nan 8.300 nan 0.000 0.577 129 G N 0.135 109.012 108.800 0.128 0.000 2.254 129 G HA2 -0.282 3.681 3.960 0.006 0.000 0.225 129 G HA3 -0.282 3.681 3.960 0.006 0.000 0.225 129 G C 0.061 175.017 174.900 0.093 0.000 1.003 129 G CA -0.367 44.785 45.100 0.087 0.000 0.622 129 G HN 0.388 nan 8.290 nan 0.000 0.507 130 N N 3.461 122.239 118.700 0.131 0.000 2.513 130 N HA 0.479 5.223 4.740 0.006 0.000 0.268 130 N C -2.250 173.321 175.510 0.103 0.000 1.180 130 N CA -0.629 52.491 53.050 0.116 0.000 0.948 130 N CB 1.088 39.658 38.487 0.138 0.000 1.083 130 N HN 0.243 nan 8.380 nan 0.000 0.455 131 P HA 0.051 nan 4.420 nan 0.000 0.271 131 P C -0.451 176.899 177.300 0.083 0.000 1.218 131 P CA 0.146 63.292 63.100 0.076 0.000 0.780 131 P CB 0.700 32.443 31.700 0.070 0.000 0.901 132 I N 4.828 125.436 120.570 0.063 0.000 2.322 132 I HA 0.193 4.366 4.170 0.006 0.000 0.292 132 I C -1.524 174.620 176.117 0.046 0.000 1.060 132 I CA -2.049 59.282 61.300 0.051 0.000 1.309 132 I CB 0.735 38.757 38.000 0.037 0.000 1.415 132 I HN 0.202 nan 8.210 nan 0.000 0.492 133 P HA 0.234 nan 4.420 nan 0.000 0.278 133 P C 0.633 177.946 177.300 0.022 0.000 1.266 133 P CA -0.068 63.062 63.100 0.050 0.000 0.807 133 P CB 1.201 32.947 31.700 0.077 0.000 1.094 134 G N -0.209 108.609 108.800 0.032 0.000 2.162 134 G HA2 -0.280 3.683 3.960 0.006 0.000 0.260 134 G HA3 -0.280 3.683 3.960 0.006 0.000 0.260 134 G C 0.821 175.732 174.900 0.017 0.000 0.976 134 G CA 0.444 45.556 45.100 0.021 0.000 0.655 134 G HN 0.450 nan 8.290 nan 0.000 0.533 135 L N -0.242 120.993 121.223 0.020 0.000 2.017 135 L HA -0.089 4.255 4.340 0.006 0.000 0.208 135 L C 2.967 179.847 176.870 0.016 0.000 1.073 135 L CA 1.608 56.458 54.840 0.017 0.000 0.745 135 L CB -0.884 41.185 42.059 0.018 0.000 0.894 135 L HN 0.225 nan 8.230 nan 0.000 0.432 136 V N 0.660 120.585 119.914 0.018 0.000 2.252 136 V HA -0.273 3.851 4.120 0.006 0.000 0.249 136 V C 2.530 178.633 176.094 0.015 0.000 1.056 136 V CA 2.205 64.515 62.300 0.017 0.000 1.022 136 V CB -0.770 31.064 31.823 0.018 0.000 0.641 136 V HN 0.631 nan 8.190 nan 0.000 0.445 137 E N 0.215 120.425 120.200 0.017 0.000 2.478 137 E HA -0.147 4.207 4.350 0.006 0.000 0.198 137 E C 2.086 178.694 176.600 0.013 0.000 1.046 137 E CA 0.712 57.121 56.400 0.016 0.000 0.870 137 E CB -0.442 29.270 29.700 0.019 0.000 0.818 137 E HN 0.585 nan 8.360 nan 0.000 0.527 138 L N 0.448 121.679 121.223 0.012 0.000 2.027 138 L HA -0.027 4.317 4.340 0.006 0.000 0.206 138 L C 1.241 178.116 176.870 0.008 0.000 1.074 138 L CA 1.875 56.720 54.840 0.009 0.000 0.745 138 L CB -0.134 41.930 42.059 0.009 0.000 0.898 138 L HN 0.442 nan 8.230 nan 0.000 0.433 139 G N -1.252 107.553 108.800 0.009 0.000 2.598 139 G HA2 -0.032 3.932 3.960 0.006 0.000 0.221 139 G HA3 -0.032 3.932 3.960 0.006 0.000 0.221 139 G C -0.447 174.458 174.900 0.007 0.000 1.019 139 G CA -0.125 44.980 45.100 0.007 0.000 0.912 139 G HN 0.103 nan 8.290 nan 0.000 0.574 140 V N 0.000 119.919 119.914 0.009 0.000 2.409 140 V HA 0.000 4.124 4.120 0.006 0.000 0.244 140 V CA 0.000 62.305 62.300 0.009 0.000 1.235 140 V CB 0.000 31.829 31.823 0.010 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556