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 2hr3_1_A DATA FIRST_RESID 2 DATA SEQUENCE PTNQDLQLAA HLRSQVTTLT RRLRREAQAD PVQFSQLVVL GAIDRLGGDV DATA SEQUENCE TPSELAAAER XRSSNLAALL RELERGGLIV RHAXXXXXXR TRVSLSSEGR DATA SEQUENCE RNLYGNRAKR EEWLVRAXHA CLDESERALL AAAGPLLTRL AQFEE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.292 177.300 -0.014 0.000 1.155 2 P CA 0.000 63.093 63.100 -0.013 0.000 0.800 2 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 3 T N 0.658 115.203 114.554 -0.015 0.000 2.900 3 T HA 0.078 4.428 4.350 0.000 0.000 0.307 3 T C 1.573 176.261 174.700 -0.020 0.000 1.065 3 T CA -0.392 61.699 62.100 -0.015 0.000 1.105 3 T CB 0.706 69.567 68.868 -0.012 0.000 0.979 3 T HN 0.245 nan 8.240 nan 0.000 0.544 4 N N 1.677 120.366 118.700 -0.019 0.000 2.223 4 N HA -0.138 4.602 4.740 0.000 0.000 0.185 4 N C 2.530 178.021 175.510 -0.032 0.000 1.016 4 N CA 1.293 54.327 53.050 -0.025 0.000 0.863 4 N CB -0.514 37.961 38.487 -0.019 0.000 0.983 4 N HN 0.823 nan 8.380 nan 0.000 0.429 5 Q N 1.315 121.102 119.800 -0.023 0.000 2.291 5 Q HA -0.092 4.248 4.340 0.000 0.000 0.205 5 Q C 1.481 177.465 176.000 -0.026 0.000 0.970 5 Q CA 1.315 57.106 55.803 -0.019 0.000 0.876 5 Q CB -0.393 28.342 28.738 -0.005 0.000 0.935 5 Q HN 0.406 nan 8.270 nan 0.000 0.455 6 D N -0.331 120.051 120.400 -0.030 0.000 2.183 6 D HA -0.043 4.597 4.640 0.000 0.000 0.205 6 D C 2.001 178.270 176.300 -0.052 0.000 0.962 6 D CA 1.204 55.184 54.000 -0.034 0.000 0.849 6 D CB -0.107 40.675 40.800 -0.031 0.000 0.978 6 D HN 0.388 nan 8.370 nan 0.000 0.488 7 L N 0.878 122.067 121.223 -0.056 0.000 2.017 7 L HA -0.163 4.177 4.340 0.000 0.000 0.208 7 L C 2.961 179.759 176.870 -0.119 0.000 1.073 7 L CA 1.390 56.187 54.840 -0.071 0.000 0.745 7 L CB -1.630 40.395 42.059 -0.057 0.000 0.894 7 L HN 0.198 nan 8.230 nan 0.000 0.432 8 Q N -0.977 118.736 119.800 -0.146 0.000 2.226 8 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 8 Q C 2.194 177.971 176.000 -0.371 0.000 0.975 8 Q CA 1.485 57.109 55.803 -0.299 0.000 0.866 8 Q CB -0.795 27.800 28.738 -0.238 0.000 0.915 8 Q HN 0.678 nan 8.270 nan 0.000 0.440 9 L N 0.590 121.736 121.223 -0.128 0.000 2.056 9 L HA 0.042 4.382 4.340 0.000 0.000 0.207 9 L C 2.317 179.169 176.870 -0.030 0.000 1.078 9 L CA 2.206 57.036 54.840 -0.017 0.000 0.749 9 L CB -1.062 41.003 42.059 0.010 0.000 0.901 9 L HN 0.235 nan 8.230 nan 0.000 0.433 10 A N -0.100 122.682 122.820 -0.063 0.000 1.883 10 A HA -0.163 4.157 4.320 0.000 0.000 0.217 10 A C 2.496 180.047 177.584 -0.054 0.000 1.186 10 A CA 2.166 54.172 52.037 -0.052 0.000 0.624 10 A CB -1.369 17.596 19.000 -0.058 0.000 0.822 10 A HN 0.614 nan 8.150 nan 0.000 0.444 11 A N -0.543 122.209 122.820 -0.114 0.000 1.892 11 A HA -0.254 4.066 4.320 0.000 0.000 0.218 11 A C 1.929 179.496 177.584 -0.029 0.000 1.188 11 A CA 2.001 53.971 52.037 -0.111 0.000 0.631 11 A CB -1.177 17.696 19.000 -0.211 0.000 0.822 11 A HN 0.783 nan 8.150 nan 0.000 0.447 12 H N -1.577 117.491 119.070 -0.004 0.000 2.267 12 H HA -0.126 4.430 4.556 0.001 0.000 0.297 12 H C 2.100 177.428 175.328 -0.001 0.000 1.080 12 H CA 1.206 57.253 56.048 -0.002 0.000 1.278 12 H CB -0.191 29.569 29.762 -0.003 0.000 1.365 12 H HN 0.401 nan 8.280 nan 0.000 0.489 13 L N 1.403 122.706 121.223 0.133 0.000 1.990 13 L HA -0.218 4.122 4.340 0.000 0.000 0.213 13 L C 2.464 179.363 176.870 0.048 0.000 1.072 13 L CA 1.665 56.546 54.840 0.067 0.000 0.755 13 L CB -0.686 41.395 42.059 0.036 0.000 0.889 13 L HN 0.126 nan 8.230 nan 0.000 0.432 14 R N -0.636 119.884 120.500 0.035 0.000 2.113 14 R HA -0.220 4.120 4.340 0.000 0.000 0.244 14 R C 2.398 178.720 176.300 0.037 0.000 1.142 14 R CA 2.244 58.361 56.100 0.027 0.000 0.953 14 R CB -0.422 29.886 30.300 0.013 0.000 0.860 14 R HN 0.724 nan 8.270 nan 0.000 0.438 15 S N -0.283 115.448 115.700 0.051 0.000 2.387 15 S HA -0.144 4.326 4.470 0.000 0.000 0.226 15 S C 1.913 176.540 174.600 0.045 0.000 1.026 15 S CA 0.881 59.110 58.200 0.049 0.000 0.972 15 S CB -0.181 63.057 63.200 0.064 0.000 0.814 15 S HN 0.461 nan 8.310 nan 0.000 0.477 16 Q N 0.476 120.307 119.800 0.051 0.000 2.084 16 Q HA 0.014 4.354 4.340 0.000 0.000 0.202 16 Q C 2.280 178.304 176.000 0.040 0.000 0.978 16 Q CA 1.628 57.456 55.803 0.041 0.000 0.844 16 Q CB -0.317 28.445 28.738 0.039 0.000 0.898 16 Q HN 0.472 nan 8.270 nan 0.000 0.426 17 V N 0.328 120.266 119.914 0.039 0.000 2.649 17 V HA -0.166 3.954 4.120 0.000 0.000 0.248 17 V C 2.456 178.572 176.094 0.037 0.000 1.054 17 V CA 1.907 64.230 62.300 0.038 0.000 1.073 17 V CB -0.279 31.564 31.823 0.034 0.000 0.699 17 V HN 0.614 nan 8.190 nan 0.000 0.463 18 T N -3.262 111.312 114.554 0.033 0.000 2.851 18 T HA -0.160 4.190 4.350 0.000 0.000 0.262 18 T C 1.860 176.574 174.700 0.023 0.000 1.043 18 T CA 1.803 63.920 62.100 0.028 0.000 1.140 18 T CB -0.561 68.322 68.868 0.025 0.000 0.872 18 T HN 0.372 nan 8.240 nan 0.000 0.446 19 T N 2.500 117.068 114.554 0.024 0.000 2.684 19 T HA -0.025 4.325 4.350 0.000 0.000 0.267 19 T C 1.777 176.491 174.700 0.024 0.000 1.036 19 T CA 1.474 63.585 62.100 0.020 0.000 1.148 19 T CB -0.614 68.269 68.868 0.025 0.000 0.863 19 T HN 0.222 nan 8.240 nan 0.000 0.436 20 L N 1.118 122.367 121.223 0.042 0.000 2.046 20 L HA -0.064 4.276 4.340 0.000 0.000 0.208 20 L C 2.505 179.400 176.870 0.042 0.000 1.077 20 L CA 1.848 56.725 54.840 0.062 0.000 0.747 20 L CB -1.305 40.805 42.059 0.086 0.000 0.896 20 L HN 0.193 nan 8.230 nan 0.000 0.432 21 T N -0.644 113.932 114.554 0.036 0.000 2.759 21 T HA -0.247 4.103 4.350 0.000 0.000 0.269 21 T C 2.028 176.728 174.700 0.000 0.000 1.042 21 T CA 1.750 63.868 62.100 0.030 0.000 1.140 21 T CB -0.255 68.636 68.868 0.039 0.000 0.864 21 T HN 0.343 nan 8.240 nan 0.000 0.455 22 R N 0.339 120.829 120.500 -0.017 0.000 2.090 22 R HA 0.034 4.374 4.340 0.000 0.000 0.228 22 R C 2.561 178.794 176.300 -0.113 0.000 1.110 22 R CA 0.866 56.933 56.100 -0.055 0.000 0.973 22 R CB -0.030 30.244 30.300 -0.042 0.000 0.869 22 R HN 0.045 nan 8.270 nan 0.000 0.440 23 R N 0.836 121.269 120.500 -0.112 0.000 2.073 23 R HA -0.059 4.281 4.340 0.000 0.000 0.234 23 R C 2.047 178.144 176.300 -0.339 0.000 1.134 23 R CA 1.617 57.594 56.100 -0.207 0.000 0.952 23 R CB -0.803 29.411 30.300 -0.143 0.000 0.850 23 R HN 0.275 nan 8.270 nan 0.000 0.433 24 L N -0.201 120.877 121.223 -0.242 0.000 2.187 24 L HA -0.238 4.102 4.340 0.000 0.000 0.213 24 L C 2.653 179.431 176.870 -0.153 0.000 1.100 24 L CA 1.439 56.153 54.840 -0.210 0.000 0.765 24 L CB -0.327 41.713 42.059 -0.032 0.000 0.904 24 L HN 0.062 nan 8.230 nan 0.000 0.437 25 R N -0.266 120.159 120.500 -0.126 0.000 2.070 25 R HA -0.147 4.193 4.340 0.000 0.000 0.233 25 R C 2.788 178.935 176.300 -0.254 0.000 1.137 25 R CA 1.704 57.718 56.100 -0.142 0.000 0.945 25 R CB -1.429 28.750 30.300 -0.201 0.000 0.845 25 R HN 0.605 nan 8.270 nan 0.000 0.430 26 R N 1.649 121.981 120.500 -0.280 0.000 2.170 26 R HA -0.078 4.262 4.340 0.000 0.000 0.242 26 R C 1.956 178.095 176.300 -0.269 0.000 1.145 26 R CA 1.896 57.832 56.100 -0.273 0.000 0.984 26 R CB -0.996 29.153 30.300 -0.252 0.000 0.869 26 R HN 0.467 nan 8.270 nan 0.000 0.455 27 E N 0.035 120.031 120.200 -0.340 0.000 2.482 27 E HA 0.103 4.453 4.350 0.000 0.000 0.196 27 E C 2.195 178.711 176.600 -0.141 0.000 1.047 27 E CA 0.820 57.015 56.400 -0.341 0.000 0.869 27 E CB -0.125 29.206 29.700 -0.616 0.000 0.836 27 E HN 0.662 nan 8.360 nan 0.000 0.520 28 A N 1.062 123.833 122.820 -0.083 0.000 1.972 28 A HA -0.161 4.159 4.320 0.000 0.000 0.219 28 A C 1.721 179.308 177.584 0.005 0.000 1.169 28 A CA 2.213 54.257 52.037 0.012 0.000 0.635 28 A CB -0.678 18.390 19.000 0.113 0.000 0.810 28 A HN 0.326 nan 8.150 nan 0.000 0.446 29 Q N -2.598 117.178 119.800 -0.040 0.000 2.478 29 Q HA 0.118 4.458 4.340 0.000 0.000 0.286 29 Q C 0.287 176.287 176.000 -0.001 0.000 1.299 29 Q CA 1.600 57.385 55.803 -0.029 0.000 0.826 29 Q CB -2.818 25.910 28.738 -0.015 0.000 1.199 29 Q HN 2.528 nan 8.270 nan 0.000 0.451 30 A N 1.121 123.947 122.820 0.011 0.000 2.353 30 A HA 0.677 4.997 4.320 0.000 0.000 0.299 30 A C 0.005 177.617 177.584 0.046 0.000 1.089 30 A CA -0.079 51.989 52.037 0.051 0.000 0.736 30 A CB 0.848 19.918 19.000 0.117 0.000 1.195 30 A HN 1.229 nan 8.150 nan 0.000 0.447 31 D N 3.562 123.983 120.400 0.035 0.000 2.341 31 D HA 0.037 4.677 4.640 0.000 0.000 0.233 31 D C -1.442 174.903 176.300 0.075 0.000 1.270 31 D CA -0.475 53.544 54.000 0.031 0.000 0.883 31 D CB -0.009 40.804 40.800 0.023 0.000 1.207 31 D HN 0.202 nan 8.370 nan 0.000 0.471 32 P HA -0.264 nan 4.420 nan 0.000 0.217 32 P C 1.760 179.128 177.300 0.113 0.000 1.162 32 P CA 2.443 65.603 63.100 0.099 0.000 0.901 32 P CB -0.465 31.268 31.700 0.054 0.000 0.793 33 V N 0.158 120.111 119.914 0.065 0.000 2.261 33 V HA -0.317 3.803 4.120 0.000 0.000 0.246 33 V C 2.597 178.714 176.094 0.038 0.000 1.047 33 V CA 2.695 65.019 62.300 0.040 0.000 1.015 33 V CB -1.643 30.193 31.823 0.021 0.000 0.642 33 V HN 0.052 nan 8.190 nan 0.000 0.446 34 Q N -1.085 118.748 119.800 0.055 0.000 2.124 34 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 34 Q C 2.086 178.126 176.000 0.066 0.000 0.977 34 Q CA 1.891 57.724 55.803 0.049 0.000 0.850 34 Q CB -0.272 28.501 28.738 0.058 0.000 0.901 34 Q HN 0.873 nan 8.270 nan 0.000 0.429 35 F N 0.985 120.925 119.950 -0.016 0.000 2.113 35 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 35 F C 2.315 178.107 175.800 -0.014 0.000 1.103 35 F CA 1.444 59.434 58.000 -0.017 0.000 1.248 35 F CB -0.095 38.893 39.000 -0.020 0.000 0.999 35 F HN 0.035 nan 8.300 nan 0.000 0.475 36 S N -0.121 115.506 115.700 -0.121 0.000 2.383 36 S HA -0.281 4.189 4.470 0.000 0.000 0.229 36 S C 1.785 176.258 174.600 -0.212 0.000 1.030 36 S CA 1.476 59.564 58.200 -0.187 0.000 1.002 36 S CB -0.785 62.393 63.200 -0.038 0.000 0.829 36 S HN 0.589 nan 8.310 nan 0.000 0.467 37 Q N 0.299 120.011 119.800 -0.146 0.000 2.123 37 Q HA 0.128 4.469 4.340 0.000 0.000 0.199 37 Q C 2.196 178.109 176.000 -0.145 0.000 0.966 37 Q CA 0.893 56.625 55.803 -0.117 0.000 0.845 37 Q CB -0.313 28.385 28.738 -0.067 0.000 0.907 37 Q HN 0.409 nan 8.270 nan 0.000 0.439 38 L N -0.038 121.075 121.223 -0.183 0.000 2.012 38 L HA -0.209 4.131 4.340 0.000 0.000 0.210 38 L C 2.174 178.914 176.870 -0.218 0.000 1.073 38 L CA 1.323 56.057 54.840 -0.176 0.000 0.748 38 L CB -0.461 41.501 42.059 -0.161 0.000 0.891 38 L HN 0.031 nan 8.230 nan 0.000 0.431 39 V N -1.237 118.453 119.914 -0.374 0.000 2.252 39 V HA -0.361 3.759 4.120 0.000 0.000 0.249 39 V C 2.409 178.402 176.094 -0.168 0.000 1.056 39 V CA 1.964 64.081 62.300 -0.305 0.000 1.022 39 V CB -0.625 30.955 31.823 -0.405 0.000 0.641 39 V HN 0.313 nan 8.190 nan 0.000 0.445 40 V N -0.741 119.082 119.914 -0.153 0.000 2.287 40 V HA -0.273 3.847 4.120 0.000 0.000 0.248 40 V C 2.386 178.434 176.094 -0.077 0.000 1.053 40 V CA 1.953 64.195 62.300 -0.096 0.000 1.027 40 V CB -0.671 31.102 31.823 -0.084 0.000 0.646 40 V HN 0.393 nan 8.190 nan 0.000 0.447 41 L N 0.985 122.157 121.223 -0.085 0.000 2.042 41 L HA -0.112 4.228 4.340 0.000 0.000 0.210 41 L C 2.463 179.303 176.870 -0.052 0.000 1.076 41 L CA 2.393 57.191 54.840 -0.070 0.000 0.749 41 L CB -1.572 40.439 42.059 -0.081 0.000 0.893 41 L HN 0.372 nan 8.230 nan 0.000 0.432 42 G N -1.896 106.873 108.800 -0.052 0.000 2.394 42 G HA2 -0.134 3.826 3.960 0.000 0.000 0.215 42 G HA3 -0.134 3.826 3.960 0.000 0.000 0.215 42 G C 1.694 176.589 174.900 -0.008 0.000 1.165 42 G CA 0.698 45.788 45.100 -0.017 0.000 0.784 42 G HN 0.517 nan 8.290 nan 0.000 0.535 43 A N 1.009 123.813 122.820 -0.026 0.000 1.892 43 A HA -0.076 4.244 4.320 0.000 0.000 0.218 43 A C 2.385 179.964 177.584 -0.007 0.000 1.188 43 A CA 1.522 53.548 52.037 -0.017 0.000 0.631 43 A CB -0.443 18.539 19.000 -0.030 0.000 0.822 43 A HN 0.381 nan 8.150 nan 0.000 0.447 44 I N -0.499 120.062 120.570 -0.014 0.000 2.286 44 I HA -0.239 3.931 4.170 0.000 0.000 0.248 44 I C 2.259 178.382 176.117 0.009 0.000 1.115 44 I CA 1.896 63.193 61.300 -0.005 0.000 1.392 44 I CB -0.322 37.669 38.000 -0.016 0.000 1.065 44 I HN 0.492 nan 8.210 nan 0.000 0.418 45 D N 0.614 121.023 120.400 0.016 0.000 2.123 45 D HA -0.150 4.490 4.640 0.000 0.000 0.200 45 D C 2.352 178.683 176.300 0.051 0.000 0.976 45 D CA 1.156 55.184 54.000 0.046 0.000 0.831 45 D CB 0.092 40.937 40.800 0.075 0.000 0.974 45 D HN 0.073 nan 8.370 nan 0.000 0.469 46 R N -0.224 120.300 120.500 0.040 0.000 2.080 46 R HA -0.077 4.264 4.340 0.000 0.000 0.236 46 R C 2.169 178.485 176.300 0.027 0.000 1.137 46 R CA 1.128 57.249 56.100 0.035 0.000 0.943 46 R CB -0.513 29.803 30.300 0.027 0.000 0.846 46 R HN 0.318 nan 8.270 nan 0.000 0.431 47 L N -0.186 121.049 121.223 0.020 0.000 2.650 47 L HA 0.068 4.408 4.340 0.000 0.000 0.235 47 L C 1.148 178.030 176.870 0.019 0.000 1.149 47 L CA 0.592 55.441 54.840 0.016 0.000 0.887 47 L CB 0.102 42.168 42.059 0.011 0.000 1.021 47 L HN 0.576 nan 8.230 nan 0.000 0.441 48 G N -1.122 107.693 108.800 0.025 0.000 2.179 48 G HA2 -0.176 3.784 3.960 0.000 0.000 0.220 48 G HA3 -0.176 3.784 3.960 0.000 0.000 0.220 48 G C 0.878 175.795 174.900 0.028 0.000 0.990 48 G CA -0.246 44.870 45.100 0.027 0.000 0.646 48 G HN 0.590 nan 8.290 nan 0.000 0.517 49 G N -0.423 108.393 108.800 0.026 0.000 2.179 49 G HA2 -0.068 3.892 3.960 0.000 0.000 0.260 49 G HA3 -0.068 3.892 3.960 0.000 0.000 0.260 49 G C 0.022 174.940 174.900 0.030 0.000 0.977 49 G CA 1.115 46.231 45.100 0.027 0.000 0.641 49 G HN 1.851 nan 8.290 nan 0.000 0.533 50 D N -0.032 120.384 120.400 0.027 0.000 2.468 50 D HA 0.482 5.122 4.640 0.000 0.000 0.272 50 D C 0.031 176.348 176.300 0.028 0.000 1.221 50 D CA 0.133 54.154 54.000 0.034 0.000 0.860 50 D CB 0.807 41.620 40.800 0.022 0.000 1.190 50 D HN 0.844 nan 8.370 nan 0.000 0.509 51 V N 0.100 120.031 119.914 0.029 0.000 2.823 51 V HA 0.768 4.888 4.120 0.000 0.000 0.312 51 V C 0.572 176.676 176.094 0.017 0.000 1.072 51 V CA -0.886 61.425 62.300 0.018 0.000 0.937 51 V CB 1.158 32.987 31.823 0.011 0.000 1.013 51 V HN 0.396 nan 8.190 nan 0.000 0.430 52 T N 1.027 115.588 114.554 0.012 0.000 2.918 52 T HA 0.333 4.683 4.350 0.000 0.000 0.302 52 T C -1.688 173.013 174.700 0.003 0.000 1.045 52 T CA -1.014 61.091 62.100 0.009 0.000 1.114 52 T CB 0.899 69.771 68.868 0.007 0.000 0.965 52 T HN 0.583 nan 8.240 nan 0.000 0.540 53 P HA -0.167 nan 4.420 nan 0.000 0.217 53 P C 1.897 179.194 177.300 -0.005 0.000 1.158 53 P CA 1.287 64.383 63.100 -0.006 0.000 0.887 53 P CB -0.115 31.581 31.700 -0.007 0.000 0.792 54 S N -0.918 114.781 115.700 -0.002 0.000 2.370 54 S HA -0.240 4.230 4.470 0.000 0.000 0.226 54 S C 1.965 176.564 174.600 -0.001 0.000 1.033 54 S CA 1.481 59.680 58.200 -0.002 0.000 1.011 54 S CB -0.804 62.396 63.200 -0.000 0.000 0.852 54 S HN 0.366 nan 8.310 nan 0.000 0.457 55 E N 0.482 120.682 120.200 -0.000 0.000 2.106 55 E HA -0.064 4.286 4.350 0.000 0.000 0.192 55 E C 2.096 178.695 176.600 -0.001 0.000 0.984 55 E CA 0.569 56.969 56.400 0.000 0.000 0.806 55 E CB -0.103 29.599 29.700 0.002 0.000 0.750 55 E HN 0.417 nan 8.360 nan 0.000 0.458 56 L N 0.297 121.518 121.223 -0.003 0.000 2.005 56 L HA -0.133 4.207 4.340 0.000 0.000 0.207 56 L C 2.564 179.429 176.870 -0.009 0.000 1.072 56 L CA 1.268 56.103 54.840 -0.007 0.000 0.744 56 L CB -0.420 41.632 42.059 -0.011 0.000 0.895 56 L HN 0.213 nan 8.230 nan 0.000 0.433 57 A N -0.089 122.725 122.820 -0.009 0.000 1.892 57 A HA -0.299 4.021 4.320 0.000 0.000 0.218 57 A C 2.414 179.996 177.584 -0.004 0.000 1.188 57 A CA 2.150 54.182 52.037 -0.008 0.000 0.631 57 A CB -0.984 18.012 19.000 -0.007 0.000 0.822 57 A HN 0.563 nan 8.150 nan 0.000 0.447 58 A N -0.389 122.429 122.820 -0.002 0.000 1.902 58 A HA 0.145 4.465 4.320 0.000 0.000 0.217 58 A C 2.496 180.081 177.584 0.001 0.000 1.181 58 A CA 2.227 54.264 52.037 -0.000 0.000 0.623 58 A CB -1.036 17.965 19.000 0.001 0.000 0.818 58 A HN 1.198 nan 8.150 nan 0.000 0.443 59 A N -1.043 121.777 122.820 0.001 0.000 2.015 59 A HA -0.050 4.270 4.320 0.000 0.000 0.219 59 A C 1.621 179.207 177.584 0.002 0.000 1.163 59 A CA 1.485 53.524 52.037 0.003 0.000 0.646 59 A CB -0.164 18.837 19.000 0.002 0.000 0.806 59 A HN 0.397 nan 8.150 nan 0.000 0.448 60 E N 0.041 120.239 120.200 -0.003 0.000 2.501 60 E HA 0.087 4.437 4.350 0.000 0.000 0.200 60 E C -0.158 176.441 176.600 -0.001 0.000 1.016 60 E CA -0.289 56.108 56.400 -0.005 0.000 0.921 60 E CB 0.057 29.747 29.700 -0.016 0.000 1.034 60 E HN 0.444 nan 8.360 nan 0.000 0.468 64 S N 0.926 116.624 115.700 -0.004 0.000 2.380 64 S HA -0.266 4.204 4.470 0.000 0.000 0.229 64 S C 1.890 176.486 174.600 -0.006 0.000 1.050 64 S CA 2.637 60.834 58.200 -0.005 0.000 1.100 64 S CB -0.136 63.061 63.200 -0.004 0.000 0.984 64 S HN 0.768 nan 8.310 nan 0.000 0.434 65 S N 1.325 117.022 115.700 -0.005 0.000 2.407 65 S HA -0.190 4.280 4.470 0.000 0.000 0.235 65 S C 1.800 176.396 174.600 -0.007 0.000 1.036 65 S CA 1.688 59.885 58.200 -0.005 0.000 1.013 65 S CB -0.744 62.454 63.200 -0.004 0.000 0.820 65 S HN 0.698 nan 8.310 nan 0.000 0.476 66 N N 0.719 119.415 118.700 -0.008 0.000 2.349 66 N HA 0.038 4.778 4.740 0.000 0.000 0.180 66 N C 1.786 177.287 175.510 -0.014 0.000 1.024 66 N CA 0.861 53.906 53.050 -0.009 0.000 0.869 66 N CB -0.322 38.161 38.487 -0.007 0.000 1.022 66 N HN 0.356 nan 8.380 nan 0.000 0.433 67 L N 2.112 123.325 121.223 -0.016 0.000 2.129 67 L HA -0.105 4.235 4.340 0.000 0.000 0.212 67 L C 2.301 179.159 176.870 -0.020 0.000 1.087 67 L CA 1.792 56.619 54.840 -0.021 0.000 0.757 67 L CB -0.954 41.094 42.059 -0.019 0.000 0.896 67 L HN 0.205 nan 8.230 nan 0.000 0.434 68 A N -0.928 121.883 122.820 -0.016 0.000 1.902 68 A HA -0.096 4.224 4.320 0.000 0.000 0.217 68 A C 2.430 180.004 177.584 -0.017 0.000 1.181 68 A CA 1.814 53.841 52.037 -0.015 0.000 0.623 68 A CB -1.025 17.968 19.000 -0.012 0.000 0.818 68 A HN 0.540 nan 8.150 nan 0.000 0.443 69 A N -0.604 122.206 122.820 -0.016 0.000 1.929 69 A HA 0.106 4.426 4.320 0.000 0.000 0.216 69 A C 2.108 179.680 177.584 -0.020 0.000 1.176 69 A CA 1.266 53.294 52.037 -0.016 0.000 0.628 69 A CB -0.477 18.515 19.000 -0.012 0.000 0.816 69 A HN 0.445 nan 8.150 nan 0.000 0.444 70 L N -0.571 120.638 121.223 -0.024 0.000 2.217 70 L HA -0.067 4.273 4.340 0.000 0.000 0.211 70 L C 2.388 179.238 176.870 -0.034 0.000 1.107 70 L CA 0.509 55.331 54.840 -0.030 0.000 0.783 70 L CB -0.338 41.698 42.059 -0.038 0.000 0.919 70 L HN 0.358 nan 8.230 nan 0.000 0.442 71 L N -0.811 120.393 121.223 -0.032 0.000 2.056 71 L HA -0.161 4.179 4.340 0.000 0.000 0.207 71 L C 2.809 179.659 176.870 -0.034 0.000 1.078 71 L CA 1.070 55.889 54.840 -0.035 0.000 0.749 71 L CB -0.456 41.584 42.059 -0.031 0.000 0.901 71 L HN 0.206 nan 8.230 nan 0.000 0.433 72 R N 0.309 120.791 120.500 -0.029 0.000 2.096 72 R HA -0.223 4.117 4.340 0.000 0.000 0.240 72 R C 2.147 178.430 176.300 -0.027 0.000 1.139 72 R CA 1.952 58.035 56.100 -0.027 0.000 0.952 72 R CB -0.356 29.931 30.300 -0.021 0.000 0.854 72 R HN 0.516 nan 8.270 nan 0.000 0.436 73 E N 0.521 120.705 120.200 -0.026 0.000 2.106 73 E HA -0.152 4.198 4.350 0.000 0.000 0.192 73 E C 2.149 178.731 176.600 -0.030 0.000 0.984 73 E CA 0.856 57.241 56.400 -0.025 0.000 0.806 73 E CB -0.130 29.557 29.700 -0.023 0.000 0.750 73 E HN 0.292 nan 8.360 nan 0.000 0.458 74 L N 1.206 122.407 121.223 -0.036 0.000 2.042 74 L HA -0.209 4.131 4.340 0.000 0.000 0.210 74 L C 2.576 179.420 176.870 -0.044 0.000 1.076 74 L CA 1.221 56.036 54.840 -0.042 0.000 0.749 74 L CB -0.348 41.682 42.059 -0.048 0.000 0.893 74 L HN 0.172 nan 8.230 nan 0.000 0.432 75 E N -0.293 119.880 120.200 -0.045 0.000 2.031 75 E HA -0.210 4.140 4.350 0.000 0.000 0.193 75 E C 2.462 179.039 176.600 -0.040 0.000 0.994 75 E CA 1.359 57.730 56.400 -0.049 0.000 0.800 75 E CB 0.037 29.705 29.700 -0.053 0.000 0.752 75 E HN 0.287 nan 8.360 nan 0.000 0.447 76 R N -0.508 119.973 120.500 -0.033 0.000 2.119 76 R HA -0.124 4.216 4.340 0.000 0.000 0.246 76 R C 2.339 178.624 176.300 -0.025 0.000 1.146 76 R CA 1.116 57.200 56.100 -0.026 0.000 0.962 76 R CB -1.390 28.897 30.300 -0.022 0.000 0.863 76 R HN 0.413 nan 8.270 nan 0.000 0.442 77 G N -1.393 107.391 108.800 -0.027 0.000 3.124 77 G HA2 0.326 4.286 3.960 0.000 0.000 0.212 77 G HA3 0.326 4.286 3.960 0.000 0.000 0.212 77 G C 1.116 175.998 174.900 -0.030 0.000 1.181 77 G CA 0.352 45.436 45.100 -0.026 0.000 0.803 77 G HN 0.823 nan 8.290 nan 0.000 0.529 78 G N -0.025 108.754 108.800 -0.034 0.000 2.180 78 G HA2 -0.332 3.628 3.960 0.000 0.000 0.263 78 G HA3 -0.332 3.628 3.960 0.000 0.000 0.263 78 G C 1.164 176.039 174.900 -0.043 0.000 0.989 78 G CA 0.744 45.822 45.100 -0.037 0.000 0.692 78 G HN 0.479 nan 8.290 nan 0.000 0.526 79 L N -0.357 120.837 121.223 -0.047 0.000 2.307 79 L HA 0.357 4.697 4.340 0.000 0.000 0.211 79 L C 1.795 178.629 176.870 -0.060 0.000 1.099 79 L CA 0.972 55.779 54.840 -0.055 0.000 0.816 79 L CB -0.184 41.842 42.059 -0.055 0.000 0.952 79 L HN 0.610 nan 8.230 nan 0.000 0.455 80 I N -3.815 116.720 120.570 -0.059 0.000 2.957 80 I HA 0.579 4.749 4.170 0.000 0.000 0.310 80 I C -0.795 175.275 176.117 -0.079 0.000 1.063 80 I CA -0.884 60.379 61.300 -0.062 0.000 1.033 80 I CB 2.423 40.388 38.000 -0.059 0.000 1.230 80 I HN -0.427 nan 8.210 nan 0.000 0.447 81 V N 2.622 122.477 119.914 -0.098 0.000 2.444 81 V HA 0.473 4.593 4.120 0.000 0.000 0.294 81 V C -0.238 175.666 176.094 -0.317 0.000 1.022 81 V CA -0.568 61.615 62.300 -0.195 0.000 0.850 81 V CB 1.762 33.492 31.823 -0.156 0.000 0.992 81 V HN 0.733 nan 8.190 nan 0.000 0.426 82 R N 5.032 125.323 120.500 -0.350 0.000 2.294 82 R HA 0.593 4.933 4.340 0.000 0.000 0.319 82 R C -0.514 175.528 176.300 -0.431 0.000 0.984 82 R CA -0.307 55.626 56.100 -0.280 0.000 0.861 82 R CB 0.729 30.947 30.300 -0.137 0.000 1.104 82 R HN 0.982 nan 8.270 nan 0.000 0.451 83 H N 1.196 120.261 119.070 -0.009 0.000 3.690 83 H HA 0.761 5.317 4.556 0.000 0.000 0.330 83 H C 0.146 175.470 175.328 -0.007 0.000 1.693 83 H CA -0.437 55.607 56.048 -0.007 0.000 1.349 83 H CB 1.330 31.088 29.762 -0.006 0.000 1.539 83 H HN 0.713 nan 8.280 nan 0.000 0.757 92 T N 3.163 117.729 114.554 0.020 0.000 2.797 92 T HA 0.718 5.068 4.350 0.000 0.000 0.279 92 T C -0.640 174.078 174.700 0.031 0.000 0.991 92 T CA -0.455 61.662 62.100 0.027 0.000 0.979 92 T CB 0.493 69.368 68.868 0.012 0.000 0.943 92 T HN 0.512 nan 8.240 nan 0.000 0.444 93 R N 1.888 122.422 120.500 0.056 0.000 2.621 93 R HA 0.716 5.056 4.340 0.000 0.000 0.292 93 R C -0.939 175.407 176.300 0.076 0.000 0.969 93 R CA -0.943 55.197 56.100 0.066 0.000 0.887 93 R CB 1.991 32.340 30.300 0.081 0.000 1.180 93 R HN 0.492 nan 8.270 nan 0.000 0.450 94 V N -1.338 118.604 119.914 0.046 0.000 2.628 94 V HA 0.758 4.878 4.120 0.000 0.000 0.306 94 V C -0.219 175.900 176.094 0.041 0.000 1.045 94 V CA -0.561 61.751 62.300 0.019 0.000 0.905 94 V CB 2.018 33.831 31.823 -0.017 0.000 0.997 94 V HN 0.683 nan 8.190 nan 0.000 0.436 95 S N 3.265 118.986 115.700 0.036 0.000 2.599 95 S HA 0.704 5.175 4.470 0.000 0.000 0.287 95 S C -0.603 173.997 174.600 0.000 0.000 1.105 95 S CA -0.785 57.441 58.200 0.043 0.000 0.899 95 S CB 1.712 64.981 63.200 0.114 0.000 1.100 95 S HN 0.812 nan 8.310 nan 0.000 0.482 96 L N 2.920 124.137 121.223 -0.010 0.000 2.410 96 L HA 0.253 4.593 4.340 0.000 0.000 0.273 96 L C 1.007 177.859 176.870 -0.030 0.000 1.152 96 L CA -0.244 54.570 54.840 -0.043 0.000 0.855 96 L CB 0.753 42.766 42.059 -0.078 0.000 1.129 96 L HN 0.799 nan 8.230 nan 0.000 0.463 97 S N 1.331 117.005 115.700 -0.043 0.000 2.614 97 S HA 0.041 4.511 4.470 0.000 0.000 0.265 97 S C 1.113 175.682 174.600 -0.051 0.000 1.303 97 S CA -0.307 57.873 58.200 -0.034 0.000 1.000 97 S CB 1.583 64.761 63.200 -0.038 0.000 0.935 97 S HN 0.620 nan 8.310 nan 0.000 0.551 98 S N -0.186 115.494 115.700 -0.034 0.000 2.447 98 S HA -0.101 4.369 4.470 0.000 0.000 0.233 98 S C 1.702 176.267 174.600 -0.059 0.000 1.006 98 S CA 1.135 59.309 58.200 -0.043 0.000 0.957 98 S CB -0.681 62.512 63.200 -0.012 0.000 0.773 98 S HN 0.799 nan 8.310 nan 0.000 0.507 99 E N 0.138 120.309 120.200 -0.049 0.000 2.077 99 E HA -0.119 4.231 4.350 0.000 0.000 0.193 99 E C 2.101 178.652 176.600 -0.081 0.000 0.989 99 E CA 1.038 57.407 56.400 -0.052 0.000 0.800 99 E CB -0.493 29.184 29.700 -0.038 0.000 0.746 99 E HN 0.618 nan 8.360 nan 0.000 0.452 100 G N 0.850 109.592 108.800 -0.096 0.000 2.446 100 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 100 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 100 G C 1.653 176.422 174.900 -0.219 0.000 1.168 100 G CA 0.767 45.791 45.100 -0.126 0.000 0.771 100 G HN 0.172 nan 8.290 nan 0.000 0.551 101 R N 0.014 120.339 120.500 -0.292 0.000 2.073 101 R HA -0.027 4.313 4.340 0.000 0.000 0.234 101 R C 3.210 179.180 176.300 -0.549 0.000 1.134 101 R CA 1.930 57.650 56.100 -0.634 0.000 0.952 101 R CB -0.386 29.595 30.300 -0.531 0.000 0.850 101 R HN 0.361 nan 8.270 nan 0.000 0.433 102 R N 1.378 121.745 120.500 -0.220 0.000 2.091 102 R HA -0.159 4.181 4.340 0.000 0.000 0.238 102 R C 1.786 178.055 176.300 -0.052 0.000 1.136 102 R CA 1.864 57.923 56.100 -0.069 0.000 0.959 102 R CB -1.906 28.380 30.300 -0.024 0.000 0.856 102 R HN 0.361 nan 8.270 nan 0.000 0.437 103 N N 0.405 119.056 118.700 -0.082 0.000 2.058 103 N HA -0.128 4.612 4.740 0.000 0.000 0.191 103 N C 1.917 177.401 175.510 -0.044 0.000 1.037 103 N CA 1.947 54.966 53.050 -0.052 0.000 0.848 103 N CB -0.188 38.263 38.487 -0.060 0.000 1.021 103 N HN 0.370 nan 8.380 nan 0.000 0.422 104 L N 0.764 121.918 121.223 -0.114 0.000 1.994 104 L HA -0.134 4.206 4.340 0.000 0.000 0.208 104 L C 2.107 179.037 176.870 0.100 0.000 1.071 104 L CA 1.593 56.402 54.840 -0.051 0.000 0.745 104 L CB -1.157 40.829 42.059 -0.123 0.000 0.892 104 L HN 0.150 nan 8.230 nan 0.000 0.431 105 Y N 0.513 120.822 120.300 0.015 0.000 2.181 105 Y HA -0.069 4.481 4.550 -0.000 0.000 0.288 105 Y C 2.617 178.532 175.900 0.024 0.000 1.146 105 Y CA 0.620 58.731 58.100 0.019 0.000 1.164 105 Y CB -1.762 36.708 38.460 0.017 0.000 0.982 105 Y HN 0.273 nan 8.280 nan 0.000 0.515 106 G N 0.287 109.196 108.800 0.182 0.000 2.649 106 G HA2 -0.419 3.541 3.960 0.000 0.000 0.220 106 G HA3 -0.419 3.541 3.960 0.000 0.000 0.220 106 G C 1.795 176.751 174.900 0.092 0.000 1.189 106 G CA 1.455 46.618 45.100 0.105 0.000 0.777 106 G HN 0.465 nan 8.290 nan 0.000 0.602 107 N N 0.166 118.917 118.700 0.085 0.000 2.216 107 N HA -0.036 4.704 4.740 0.000 0.000 0.183 107 N C 2.454 178.019 175.510 0.092 0.000 1.017 107 N CA 0.553 53.650 53.050 0.078 0.000 0.861 107 N CB -0.046 38.483 38.487 0.069 0.000 0.986 107 N HN 0.286 nan 8.380 nan 0.000 0.428 108 R N 0.367 120.933 120.500 0.111 0.000 2.115 108 R HA 0.022 4.362 4.340 0.000 0.000 0.230 108 R C 2.272 178.632 176.300 0.099 0.000 1.111 108 R CA 1.117 57.283 56.100 0.109 0.000 0.976 108 R CB -0.138 30.236 30.300 0.124 0.000 0.870 108 R HN 0.198 nan 8.270 nan 0.000 0.445 109 A N 0.940 123.818 122.820 0.097 0.000 1.898 109 A HA -0.169 4.151 4.320 0.000 0.000 0.216 109 A C 2.184 179.822 177.584 0.090 0.000 1.181 109 A CA 1.403 53.488 52.037 0.081 0.000 0.620 109 A CB -0.280 18.764 19.000 0.074 0.000 0.819 109 A HN 0.069 nan 8.150 nan 0.000 0.442 110 K N -0.558 119.898 120.400 0.093 0.000 2.009 110 K HA -0.119 4.201 4.320 0.000 0.000 0.210 110 K C 2.309 178.999 176.600 0.150 0.000 1.049 110 K CA 1.782 58.132 56.287 0.106 0.000 0.929 110 K CB -0.578 31.973 32.500 0.085 0.000 0.714 110 K HN 0.663 nan 8.250 nan 0.000 0.440 111 R N 0.273 120.856 120.500 0.138 0.000 2.120 111 R HA -0.095 4.245 4.340 0.000 0.000 0.234 111 R C 2.499 178.962 176.300 0.272 0.000 1.123 111 R CA 1.820 58.029 56.100 0.182 0.000 0.975 111 R CB -0.136 30.236 30.300 0.120 0.000 0.866 111 R HN 0.488 nan 8.270 nan 0.000 0.446 112 E N 0.016 120.325 120.200 0.181 0.000 2.072 112 E HA -0.151 4.199 4.350 0.000 0.000 0.190 112 E C 1.781 178.453 176.600 0.120 0.000 0.982 112 E CA 0.906 57.393 56.400 0.144 0.000 0.803 112 E CB 0.151 29.906 29.700 0.091 0.000 0.755 112 E HN 0.353 nan 8.360 nan 0.000 0.453 113 E N 0.274 120.545 120.200 0.118 0.000 2.023 113 E HA -0.229 4.122 4.350 0.000 0.000 0.196 113 E C 1.591 178.244 176.600 0.088 0.000 1.003 113 E CA 1.261 57.710 56.400 0.082 0.000 0.809 113 E CB -0.270 29.478 29.700 0.081 0.000 0.755 113 E HN 0.294 nan 8.360 nan 0.000 0.449 114 W N 1.627 122.940 121.300 0.021 0.000 2.280 114 W HA -0.316 4.344 4.660 -0.000 0.000 0.332 114 W C 1.962 178.498 176.519 0.029 0.000 1.300 114 W CA 1.936 59.294 57.345 0.022 0.000 1.274 114 W CB -0.594 28.879 29.460 0.021 0.000 1.141 114 W HN 0.067 nan 8.180 nan 0.000 0.474 115 L N -0.502 120.715 121.223 -0.009 0.000 2.093 115 L HA -0.224 4.117 4.340 0.000 0.000 0.208 115 L C 2.318 179.040 176.870 -0.246 0.000 1.085 115 L CA 1.463 56.169 54.840 -0.224 0.000 0.755 115 L CB -0.887 41.234 42.059 0.105 0.000 0.904 115 L HN -0.081 nan 8.230 nan 0.000 0.435 116 V N -0.102 119.750 119.914 -0.103 0.000 2.324 116 V HA -0.353 3.767 4.120 0.000 0.000 0.250 116 V C 2.573 178.637 176.094 -0.050 0.000 1.060 116 V CA 1.959 64.241 62.300 -0.030 0.000 1.042 116 V CB -0.652 31.162 31.823 -0.014 0.000 0.650 116 V HN 0.455 nan 8.190 nan 0.000 0.450 117 R N -0.297 120.093 120.500 -0.184 0.000 2.092 117 R HA 0.080 4.420 4.340 0.000 0.000 0.231 117 R C 1.440 177.570 176.300 -0.285 0.000 1.119 117 R CA 0.776 56.757 56.100 -0.199 0.000 0.970 117 R CB -0.385 29.786 30.300 -0.215 0.000 0.864 117 R HN 0.548 nan 8.270 nan 0.000 0.440 121 A N 0.060 122.864 122.820 -0.027 0.000 2.115 121 A HA 0.142 4.462 4.320 0.000 0.000 0.211 121 A C 1.867 179.418 177.584 -0.055 0.000 1.169 121 A CA 0.904 52.917 52.037 -0.039 0.000 0.787 121 A CB -0.137 18.831 19.000 -0.054 0.000 0.858 121 A HN 0.356 nan 8.150 nan 0.000 0.474 122 C N -0.963 118.289 119.300 -0.079 0.000 3.097 122 C HA 0.567 5.027 4.460 0.000 0.000 0.335 122 C C 0.396 175.344 174.990 -0.069 0.000 1.283 122 C CA -0.197 58.781 59.018 -0.067 0.000 1.778 122 C CB -0.848 26.848 27.740 -0.073 0.000 2.365 122 C HN 0.440 nan 8.230 nan 0.000 0.627 123 L N 1.316 122.482 121.223 -0.095 0.000 2.409 123 L HA 0.485 4.825 4.340 0.000 0.000 0.262 123 L C -1.043 175.755 176.870 -0.120 0.000 0.992 123 L CA -0.532 54.248 54.840 -0.099 0.000 0.817 123 L CB 1.739 43.729 42.059 -0.115 0.000 1.350 123 L HN 0.109 nan 8.230 nan 0.000 0.411 124 D N -0.795 119.547 120.400 -0.096 0.000 2.506 124 D HA 0.059 4.699 4.640 0.000 0.000 0.272 124 D C 0.761 176.993 176.300 -0.113 0.000 1.214 124 D CA -0.387 53.553 54.000 -0.100 0.000 1.067 124 D CB 0.725 41.487 40.800 -0.063 0.000 1.117 124 D HN 0.365 nan 8.370 nan 0.000 0.578 125 E N -0.913 119.229 120.200 -0.096 0.000 2.085 125 E HA -0.204 4.146 4.350 0.000 0.000 0.194 125 E C 2.033 178.596 176.600 -0.061 0.000 0.994 125 E CA 1.909 58.258 56.400 -0.084 0.000 0.801 125 E CB -0.842 28.826 29.700 -0.054 0.000 0.743 125 E HN 0.567 nan 8.360 nan 0.000 0.453 126 S N -0.486 115.185 115.700 -0.049 0.000 2.428 126 S HA -0.044 4.426 4.470 0.000 0.000 0.230 126 S C 1.955 176.531 174.600 -0.039 0.000 1.014 126 S CA 1.187 59.365 58.200 -0.037 0.000 0.957 126 S CB -0.289 62.893 63.200 -0.029 0.000 0.784 126 S HN 0.571 nan 8.310 nan 0.000 0.499 127 E N 1.186 121.356 120.200 -0.050 0.000 2.112 127 E HA 0.035 4.385 4.350 0.000 0.000 0.190 127 E C 2.421 178.989 176.600 -0.053 0.000 0.979 127 E CA 0.557 56.927 56.400 -0.049 0.000 0.814 127 E CB -0.071 29.596 29.700 -0.056 0.000 0.762 127 E HN 0.515 nan 8.360 nan 0.000 0.460 128 R N 0.523 120.980 120.500 -0.072 0.000 2.120 128 R HA -0.091 4.249 4.340 0.000 0.000 0.234 128 R C 2.295 178.570 176.300 -0.041 0.000 1.123 128 R CA 1.081 57.140 56.100 -0.068 0.000 0.975 128 R CB -0.232 30.010 30.300 -0.097 0.000 0.866 128 R HN 0.088 nan 8.270 nan 0.000 0.446 129 A N 1.084 123.882 122.820 -0.037 0.000 1.930 129 A HA -0.093 4.227 4.320 0.000 0.000 0.217 129 A C 2.129 179.703 177.584 -0.018 0.000 1.175 129 A CA 0.914 52.936 52.037 -0.024 0.000 0.627 129 A CB -0.390 18.597 19.000 -0.022 0.000 0.815 129 A HN 0.182 nan 8.150 nan 0.000 0.443 130 L N -0.645 120.566 121.223 -0.020 0.000 2.017 130 L HA -0.161 4.179 4.340 0.000 0.000 0.208 130 L C 2.537 179.400 176.870 -0.012 0.000 1.073 130 L CA 1.183 56.014 54.840 -0.015 0.000 0.745 130 L CB -0.420 41.628 42.059 -0.018 0.000 0.894 130 L HN 0.403 nan 8.230 nan 0.000 0.432 131 L N -0.761 120.453 121.223 -0.015 0.000 2.131 131 L HA -0.191 4.149 4.340 0.000 0.000 0.210 131 L C 2.776 179.644 176.870 -0.004 0.000 1.092 131 L CA 1.005 55.840 54.840 -0.009 0.000 0.759 131 L CB -0.615 41.436 42.059 -0.013 0.000 0.903 131 L HN 0.256 nan 8.230 nan 0.000 0.435 132 A N -0.033 122.783 122.820 -0.007 0.000 1.898 132 A HA -0.107 4.213 4.320 0.000 0.000 0.216 132 A C 2.515 180.099 177.584 0.001 0.000 1.181 132 A CA 1.524 53.560 52.037 -0.002 0.000 0.620 132 A CB -0.550 18.448 19.000 -0.004 0.000 0.819 132 A HN 0.382 nan 8.150 nan 0.000 0.442 133 A N -0.388 122.431 122.820 -0.002 0.000 1.930 133 A HA 0.249 4.569 4.320 0.000 0.000 0.217 133 A C 2.364 179.949 177.584 0.002 0.000 1.175 133 A CA 1.851 53.888 52.037 0.000 0.000 0.627 133 A CB -0.693 18.306 19.000 -0.002 0.000 0.815 133 A HN 0.981 nan 8.150 nan 0.000 0.443 134 A N -0.841 121.980 122.820 0.002 0.000 2.030 134 A HA 0.337 4.657 4.320 0.000 0.000 0.215 134 A C 2.241 179.830 177.584 0.008 0.000 1.164 134 A CA 1.318 53.357 52.037 0.004 0.000 0.697 134 A CB -0.921 18.081 19.000 0.003 0.000 0.827 134 A HN 0.591 nan 8.150 nan 0.000 0.457 135 G N 0.783 109.589 108.800 0.010 0.000 2.404 135 G HA2 -0.096 3.864 3.960 0.000 0.000 0.215 135 G HA3 -0.096 3.864 3.960 0.000 0.000 0.215 135 G C -0.377 174.533 174.900 0.017 0.000 1.174 135 G CA 1.135 46.245 45.100 0.015 0.000 0.780 135 G HN 0.491 nan 8.290 nan 0.000 0.537 136 P HA 0.003 nan 4.420 nan 0.000 0.226 136 P C 1.633 178.943 177.300 0.018 0.000 1.146 136 P CA 0.587 63.697 63.100 0.017 0.000 0.773 136 P CB -0.062 31.647 31.700 0.014 0.000 0.772 137 L N -1.967 119.264 121.223 0.014 0.000 2.418 137 L HA -0.015 4.325 4.340 0.000 0.000 0.218 137 L C 2.190 179.068 176.870 0.013 0.000 1.125 137 L CA 0.551 55.398 54.840 0.012 0.000 0.835 137 L CB -0.648 41.414 42.059 0.005 0.000 0.953 137 L HN -0.021 nan 8.230 nan 0.000 0.454 138 L N -0.800 120.433 121.223 0.016 0.000 2.056 138 L HA -0.134 4.206 4.340 0.000 0.000 0.207 138 L C 2.588 179.475 176.870 0.028 0.000 1.078 138 L CA 1.263 56.115 54.840 0.020 0.000 0.749 138 L CB -1.012 41.060 42.059 0.023 0.000 0.901 138 L HN 0.222 nan 8.230 nan 0.000 0.433 139 T N -0.650 113.922 114.554 0.030 0.000 2.708 139 T HA -0.240 4.110 4.350 0.000 0.000 0.266 139 T C 2.044 176.772 174.700 0.047 0.000 1.037 139 T CA 1.454 63.575 62.100 0.036 0.000 1.146 139 T CB -0.219 68.668 68.868 0.031 0.000 0.865 139 T HN 0.207 nan 8.240 nan 0.000 0.435 140 R N 0.456 120.982 120.500 0.044 0.000 2.081 140 R HA 0.025 4.365 4.340 0.000 0.000 0.235 140 R C 2.315 178.665 176.300 0.084 0.000 1.131 140 R CA 1.110 57.247 56.100 0.061 0.000 0.960 140 R CB -0.426 29.903 30.300 0.048 0.000 0.856 140 R HN 0.369 nan 8.270 nan 0.000 0.436 141 L N -0.405 120.846 121.223 0.046 0.000 2.093 141 L HA -0.050 4.290 4.340 0.000 0.000 0.208 141 L C 2.568 179.490 176.870 0.087 0.000 1.085 141 L CA 1.087 55.944 54.840 0.029 0.000 0.755 141 L CB -0.502 41.542 42.059 -0.026 0.000 0.904 141 L HN 0.275 nan 8.230 nan 0.000 0.435 142 A N -0.394 122.469 122.820 0.072 0.000 1.972 142 A HA -0.212 4.108 4.320 0.000 0.000 0.219 142 A C 2.047 179.688 177.584 0.096 0.000 1.169 142 A CA 1.445 53.527 52.037 0.076 0.000 0.635 142 A CB -0.314 18.718 19.000 0.053 0.000 0.810 142 A HN 0.543 nan 8.150 nan 0.000 0.446 143 Q N -1.779 118.084 119.800 0.106 0.000 2.220 143 Q HA 0.235 4.575 4.340 0.000 0.000 0.205 143 Q C -0.357 175.719 176.000 0.127 0.000 0.865 143 Q CA -0.665 55.192 55.803 0.090 0.000 0.960 143 Q CB 0.176 28.953 28.738 0.064 0.000 1.097 143 Q HN 0.610 nan 8.270 nan 0.000 0.493 144 F N 2.444 122.399 119.950 0.008 0.000 2.572 144 F HA -0.000 4.527 4.527 -0.000 0.000 0.370 144 F C 0.203 176.007 175.800 0.006 0.000 1.103 144 F CA 0.305 58.309 58.000 0.007 0.000 1.286 144 F CB 0.543 39.547 39.000 0.007 0.000 1.105 144 F HN -0.135 nan 8.300 nan 0.000 0.583 145 E N 5.570 125.325 120.200 -0.741 0.000 2.210 145 E HA 0.194 4.544 4.350 0.000 0.000 0.266 145 E C -0.841 175.091 176.600 -1.114 0.000 0.883 145 E CA -0.602 55.374 56.400 -0.706 0.000 0.761 145 E CB 1.913 31.419 29.700 -0.323 0.000 1.156 145 E HN 0.760 nan 8.360 nan 0.000 0.412 146 E N 0.000 119.695 120.200 -0.841 0.000 2.725 146 E HA 0.000 4.350 4.350 0.000 0.000 0.291 146 E CA 0.000 56.114 56.400 -0.476 0.000 0.976 146 E CB 0.000 29.643 29.700 -0.095 0.000 0.812 146 E HN 0.000 nan 8.360 nan 0.000 0.440