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 2v1e_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.853 174.900 -0.078 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 2 L N 1.403 122.538 121.223 -0.146 0.000 2.343 2 L HA 0.608 4.951 4.340 0.005 0.000 0.275 2 L C 1.353 178.124 176.870 -0.165 0.000 1.056 2 L CA -0.372 54.237 54.840 -0.385 0.000 0.804 2 L CB 1.631 42.979 42.059 -1.186 0.000 1.203 2 L HN 0.811 nan 8.230 nan 0.000 0.440 3 S N 0.102 115.723 115.700 -0.132 0.000 2.608 3 S HA 0.119 4.592 4.470 0.005 0.000 0.261 3 S C 0.676 175.330 174.600 0.091 0.000 1.314 3 S CA -0.560 57.640 58.200 -0.001 0.000 0.992 3 S CB 0.582 63.772 63.200 -0.017 0.000 0.935 3 S HN 0.622 nan 8.310 nan 0.000 0.564 4 D N 1.702 122.190 120.400 0.147 0.000 2.123 4 D HA -0.059 4.583 4.640 0.005 0.000 0.196 4 D C 2.101 178.488 176.300 0.146 0.000 0.992 4 D CA 1.745 55.859 54.000 0.191 0.000 0.833 4 D CB -1.068 39.805 40.800 0.123 0.000 0.954 4 D HN 0.786 nan 8.370 nan 0.000 0.455 5 G N 0.878 109.721 108.800 0.073 0.000 2.418 5 G HA2 -0.269 3.694 3.960 0.005 0.000 0.217 5 G HA3 -0.269 3.694 3.960 0.005 0.000 0.217 5 G C 1.560 176.476 174.900 0.028 0.000 1.158 5 G CA 0.617 45.744 45.100 0.046 0.000 0.771 5 G HN 0.303 nan 8.290 nan 0.000 0.545 6 E N -0.417 119.764 120.200 -0.033 0.000 2.077 6 E HA -0.132 4.221 4.350 0.005 0.000 0.193 6 E C 2.200 178.740 176.600 -0.101 0.000 0.989 6 E CA 0.793 57.119 56.400 -0.123 0.000 0.800 6 E CB -0.217 29.330 29.700 -0.255 0.000 0.746 6 E HN 0.714 nan 8.360 nan 0.000 0.452 7 W N 1.480 122.785 121.300 0.009 0.000 2.363 7 W HA -0.186 4.476 4.660 0.005 0.000 0.296 7 W C 2.595 179.122 176.519 0.013 0.000 1.212 7 W CA 0.874 58.223 57.345 0.007 0.000 1.260 7 W CB -0.031 29.430 29.460 0.003 0.000 1.131 7 W HN 0.166 nan 8.180 nan 0.000 0.530 8 Q N 0.505 120.448 119.800 0.239 0.000 2.084 8 Q HA -0.279 4.063 4.340 0.005 0.000 0.202 8 Q C 2.118 178.191 176.000 0.121 0.000 0.978 8 Q CA 1.900 57.794 55.803 0.151 0.000 0.844 8 Q CB -0.226 28.574 28.738 0.104 0.000 0.898 8 Q HN 0.426 nan 8.270 nan 0.000 0.426 9 Q N -0.609 119.247 119.800 0.094 0.000 2.084 9 Q HA -0.145 4.198 4.340 0.005 0.000 0.202 9 Q C 2.225 178.292 176.000 0.113 0.000 0.978 9 Q CA 1.679 57.530 55.803 0.079 0.000 0.844 9 Q CB -0.057 28.705 28.738 0.041 0.000 0.898 9 Q HN 0.250 nan 8.270 nan 0.000 0.426 10 V N 1.471 121.460 119.914 0.125 0.000 2.287 10 V HA -0.270 3.853 4.120 0.005 0.000 0.248 10 V C 2.182 178.400 176.094 0.207 0.000 1.053 10 V CA 1.713 64.111 62.300 0.164 0.000 1.027 10 V CB -0.511 31.426 31.823 0.191 0.000 0.646 10 V HN 0.358 nan 8.190 nan 0.000 0.447 11 L N 0.035 121.382 121.223 0.205 0.000 2.217 11 L HA -0.104 4.239 4.340 0.005 0.000 0.211 11 L C 2.430 179.401 176.870 0.168 0.000 1.107 11 L CA 1.288 56.243 54.840 0.192 0.000 0.783 11 L CB -0.719 41.423 42.059 0.140 0.000 0.919 11 L HN 0.484 nan 8.230 nan 0.000 0.442 12 N N 0.516 119.290 118.700 0.123 0.000 2.106 12 N HA -0.148 4.595 4.740 0.005 0.000 0.188 12 N C 1.845 177.381 175.510 0.043 0.000 1.029 12 N CA 1.314 54.408 53.050 0.073 0.000 0.848 12 N CB 0.213 38.735 38.487 0.060 0.000 1.007 12 N HN 0.069 nan 8.380 nan 0.000 0.423 13 V N 0.801 120.757 119.914 0.070 0.000 2.332 13 V HA -0.216 3.907 4.120 0.005 0.000 0.248 13 V C 2.108 178.172 176.094 -0.051 0.000 1.055 13 V CA 1.478 63.775 62.300 -0.006 0.000 1.038 13 V CB -0.770 31.096 31.823 0.072 0.000 0.651 13 V HN 0.533 nan 8.190 nan 0.000 0.450 14 W N 1.035 122.265 121.300 -0.116 0.000 2.392 14 W HA -0.134 4.530 4.660 0.007 0.000 0.279 14 W C 2.157 178.582 176.519 -0.157 0.000 1.225 14 W CA 1.333 58.595 57.345 -0.138 0.000 1.233 14 W CB -0.329 29.085 29.460 -0.076 0.000 1.122 14 W HN 0.399 nan 8.180 nan 0.000 0.561 15 G N 0.926 109.685 108.800 -0.069 0.000 2.450 15 G HA2 -0.309 3.654 3.960 0.005 0.000 0.220 15 G HA3 -0.309 3.654 3.960 0.005 0.000 0.220 15 G C 1.555 176.293 174.900 -0.271 0.000 1.130 15 G CA 0.986 46.001 45.100 -0.141 0.000 0.760 15 G HN 0.268 nan 8.290 nan 0.000 0.557 16 K N -0.012 120.177 120.400 -0.352 0.000 2.057 16 K HA 0.001 4.324 4.320 0.005 0.000 0.206 16 K C 2.529 178.769 176.600 -0.601 0.000 1.050 16 K CA 1.057 57.087 56.287 -0.430 0.000 0.935 16 K CB -0.303 31.790 32.500 -0.678 0.000 0.715 16 K HN 0.227 nan 8.250 nan 0.000 0.439 17 V N 2.115 121.463 119.914 -0.943 0.000 2.343 17 V HA -0.215 3.908 4.120 0.005 0.000 0.247 17 V C 1.911 177.485 176.094 -0.866 0.000 1.051 17 V CA 1.754 63.235 62.300 -1.365 0.000 1.036 17 V CB -0.466 30.333 31.823 -1.707 0.000 0.654 17 V HN 0.326 nan 8.190 nan 0.000 0.451 18 E N 0.304 120.090 120.200 -0.690 0.000 2.265 18 E HA -0.133 4.219 4.350 0.005 0.000 0.196 18 E C 2.203 178.680 176.600 -0.206 0.000 0.996 18 E CA 1.013 57.194 56.400 -0.364 0.000 0.832 18 E CB -0.242 29.322 29.700 -0.226 0.000 0.756 18 E HN 0.624 nan 8.360 nan 0.000 0.491 19 A N 1.190 123.893 122.820 -0.194 0.000 2.066 19 A HA -0.116 4.207 4.320 0.005 0.000 0.218 19 A C 0.979 178.540 177.584 -0.038 0.000 1.157 19 A CA 1.034 53.020 52.037 -0.084 0.000 0.670 19 A CB 0.323 19.294 19.000 -0.050 0.000 0.804 19 A HN 0.100 nan 8.150 nan 0.000 0.453 20 D N -1.768 118.614 120.400 -0.030 0.000 2.823 20 D HA 0.216 4.859 4.640 0.005 0.000 0.255 20 D C 0.280 176.625 176.300 0.075 0.000 1.257 20 D CA -0.474 53.559 54.000 0.054 0.000 0.803 20 D CB -0.232 40.641 40.800 0.121 0.000 1.384 20 D HN 0.021 nan 8.370 nan 0.000 0.541 21 I N 1.796 122.341 120.570 -0.041 0.000 2.226 21 I HA -0.058 4.115 4.170 0.005 0.000 0.245 21 I C 2.050 178.163 176.117 -0.006 0.000 1.100 21 I CA 1.756 63.012 61.300 -0.073 0.000 1.374 21 I CB 0.204 38.159 38.000 -0.076 0.000 1.057 21 I HN 0.368 nan 8.210 nan 0.000 0.413 22 A N 0.004 122.826 122.820 0.003 0.000 1.898 22 A HA -0.035 4.288 4.320 0.005 0.000 0.216 22 A C 2.390 179.968 177.584 -0.010 0.000 1.181 22 A CA 1.516 53.554 52.037 0.002 0.000 0.620 22 A CB -1.618 17.384 19.000 0.003 0.000 0.819 22 A HN 0.490 nan 8.150 nan 0.000 0.442 23 G N -1.159 107.634 108.800 -0.011 0.000 2.404 23 G HA2 -0.199 3.763 3.960 0.005 0.000 0.215 23 G HA3 -0.199 3.763 3.960 0.005 0.000 0.215 23 G C 1.383 176.213 174.900 -0.117 0.000 1.174 23 G CA 1.255 46.311 45.100 -0.073 0.000 0.780 23 G HN 0.668 nan 8.290 nan 0.000 0.537 24 H N 0.187 119.190 119.070 -0.111 0.000 2.353 24 H HA 0.027 4.586 4.556 0.004 0.000 0.300 24 H C 2.831 178.095 175.328 -0.107 0.000 1.090 24 H CA 1.447 57.421 56.048 -0.123 0.000 1.327 24 H CB -0.355 29.299 29.762 -0.178 0.000 1.383 24 H HN 0.356 nan 8.280 nan 0.000 0.508 25 G N -0.046 108.769 108.800 0.025 0.000 2.421 25 G HA2 -0.313 3.650 3.960 0.005 0.000 0.216 25 G HA3 -0.313 3.650 3.960 0.005 0.000 0.216 25 G C 1.572 176.432 174.900 -0.066 0.000 1.171 25 G CA 0.771 45.861 45.100 -0.017 0.000 0.775 25 G HN 0.428 nan 8.290 nan 0.000 0.543 26 Q N 0.206 119.962 119.800 -0.073 0.000 2.030 26 Q HA -0.170 4.173 4.340 0.005 0.000 0.204 26 Q C 2.388 178.306 176.000 -0.137 0.000 0.986 26 Q CA 1.820 57.556 55.803 -0.111 0.000 0.843 26 Q CB -0.228 28.457 28.738 -0.088 0.000 0.904 26 Q HN 0.631 nan 8.270 nan 0.000 0.420 27 E N -0.478 119.652 120.200 -0.116 0.000 2.106 27 E HA -0.143 4.210 4.350 0.005 0.000 0.192 27 E C 2.131 178.673 176.600 -0.097 0.000 0.984 27 E CA 1.172 57.506 56.400 -0.109 0.000 0.806 27 E CB 0.115 29.742 29.700 -0.121 0.000 0.750 27 E HN 0.214 nan 8.360 nan 0.000 0.458 28 V N 1.543 121.407 119.914 -0.084 0.000 2.295 28 V HA -0.262 3.861 4.120 0.005 0.000 0.246 28 V C 2.303 178.289 176.094 -0.180 0.000 1.049 28 V CA 1.513 63.771 62.300 -0.069 0.000 1.024 28 V CB -0.379 31.432 31.823 -0.020 0.000 0.648 28 V HN 0.267 nan 8.190 nan 0.000 0.447 29 L N -0.851 120.195 121.223 -0.294 0.000 2.093 29 L HA -0.149 4.194 4.340 0.005 0.000 0.208 29 L C 2.337 178.753 176.870 -0.757 0.000 1.085 29 L CA 1.524 55.971 54.840 -0.655 0.000 0.755 29 L CB -0.462 41.174 42.059 -0.704 0.000 0.904 29 L HN 0.270 nan 8.230 nan 0.000 0.435 30 I N -0.401 119.938 120.570 -0.385 0.000 2.226 30 I HA -0.290 3.883 4.170 0.005 0.000 0.245 30 I C 2.803 178.828 176.117 -0.154 0.000 1.100 30 I CA 0.925 62.099 61.300 -0.209 0.000 1.374 30 I CB -0.231 37.694 38.000 -0.125 0.000 1.057 30 I HN 0.220 nan 8.210 nan 0.000 0.413 31 R N 1.361 121.774 120.500 -0.145 0.000 2.083 31 R HA -0.203 4.140 4.340 0.005 0.000 0.237 31 R C 2.151 178.396 176.300 -0.092 0.000 1.137 31 R CA 1.660 57.695 56.100 -0.108 0.000 0.951 31 R CB -0.832 29.433 30.300 -0.057 0.000 0.851 31 R HN 0.248 nan 8.270 nan 0.000 0.434 32 L N -0.385 120.769 121.223 -0.115 0.000 1.989 32 L HA -0.084 4.259 4.340 0.005 0.000 0.211 32 L C 1.858 178.783 176.870 0.092 0.000 1.071 32 L CA 1.824 56.659 54.840 -0.008 0.000 0.749 32 L CB -0.645 41.335 42.059 -0.131 0.000 0.890 32 L HN 0.151 nan 8.230 nan 0.000 0.431 33 F N -0.200 119.732 119.950 -0.030 0.000 2.186 33 F HA -0.103 4.427 4.527 0.006 0.000 0.299 33 F C 2.716 178.462 175.800 -0.090 0.000 1.090 33 F CA 1.393 59.359 58.000 -0.056 0.000 1.307 33 F CB -1.910 37.025 39.000 -0.108 0.000 1.019 33 F HN 0.331 nan 8.300 nan 0.000 0.489 34 T N -2.883 111.711 114.554 0.066 0.000 2.896 34 T HA 0.053 4.406 4.350 0.005 0.000 0.263 34 T C 2.346 176.958 174.700 -0.147 0.000 1.050 34 T CA 1.073 63.149 62.100 -0.039 0.000 1.140 34 T CB -0.995 67.838 68.868 -0.058 0.000 0.877 34 T HN 0.227 nan 8.240 nan 0.000 0.457 35 G N 0.554 109.210 108.800 -0.239 0.000 2.421 35 G HA2 -0.016 3.946 3.960 0.005 0.000 0.217 35 G HA3 -0.016 3.946 3.960 0.005 0.000 0.217 35 G C 0.646 175.019 174.900 -0.878 0.000 1.143 35 G CA 0.180 44.945 45.100 -0.558 0.000 0.784 35 G HN 0.692 nan 8.290 nan 0.000 0.541 36 H N -0.448 118.503 119.070 -0.199 0.000 2.538 36 H HA 0.204 4.763 4.556 0.004 0.000 0.239 36 H C -2.089 173.186 175.328 -0.089 0.000 1.401 36 H CA -1.343 54.559 56.048 -0.243 0.000 1.499 36 H CB 1.799 31.260 29.762 -0.503 0.000 1.624 36 H HN 0.103 nan 8.280 nan 0.000 0.524 37 P HA -0.208 nan 4.420 nan 0.000 0.221 37 P C 1.810 179.130 177.300 0.032 0.000 1.145 37 P CA 1.148 64.257 63.100 0.016 0.000 0.795 37 P CB 0.404 32.098 31.700 -0.010 0.000 0.775 38 E N -0.027 120.203 120.200 0.050 0.000 2.204 38 E HA -0.191 4.162 4.350 0.005 0.000 0.195 38 E C 1.452 178.088 176.600 0.060 0.000 0.990 38 E CA 2.106 58.556 56.400 0.083 0.000 0.821 38 E CB -1.638 28.157 29.700 0.157 0.000 0.750 38 E HN 0.327 nan 8.360 nan 0.000 0.477 39 T N -0.377 114.163 114.554 -0.023 0.000 2.867 39 T HA -0.102 4.251 4.350 0.005 0.000 0.268 39 T C 2.021 176.890 174.700 0.280 0.000 1.057 39 T CA 0.926 63.059 62.100 0.055 0.000 1.136 39 T CB -0.415 68.533 68.868 0.133 0.000 0.874 39 T HN 0.121 nan 8.240 nan 0.000 0.466 40 L N 1.406 122.661 121.223 0.054 0.000 2.131 40 L HA -0.002 4.341 4.340 0.005 0.000 0.210 40 L C 2.382 179.257 176.870 0.009 0.000 1.092 40 L CA 1.722 56.391 54.840 -0.285 0.000 0.759 40 L CB -0.650 41.150 42.059 -0.433 0.000 0.903 40 L HN 0.136 nan 8.230 nan 0.000 0.435 41 E N -0.288 119.952 120.200 0.067 0.000 2.338 41 E HA -0.145 4.208 4.350 0.005 0.000 0.197 41 E C 1.832 178.499 176.600 0.112 0.000 1.007 41 E CA 0.464 56.914 56.400 0.084 0.000 0.849 41 E CB -0.150 29.602 29.700 0.088 0.000 0.774 41 E HN 0.457 nan 8.360 nan 0.000 0.506 42 K N -0.142 120.354 120.400 0.160 0.000 2.432 42 K HA 0.035 4.358 4.320 0.005 0.000 0.196 42 K C 0.185 176.701 176.600 -0.139 0.000 1.038 42 K CA 0.173 56.489 56.287 0.049 0.000 0.986 42 K CB -0.024 32.530 32.500 0.090 0.000 0.782 42 K HN 0.076 nan 8.250 nan 0.000 0.485 43 F N 1.555 121.516 119.950 0.018 0.000 2.293 43 F HA 0.145 4.675 4.527 0.006 0.000 0.370 43 F C 0.988 176.728 175.800 -0.100 0.000 1.090 43 F CA -0.734 57.232 58.000 -0.057 0.000 1.133 43 F CB 1.124 40.150 39.000 0.043 0.000 1.360 43 F HN -0.159 nan 8.300 nan 0.000 0.489 44 D N 1.513 121.926 120.400 0.022 0.000 2.158 44 D HA -0.210 4.432 4.640 0.005 0.000 0.197 44 D C 2.048 178.341 176.300 -0.012 0.000 0.995 44 D CA 1.411 55.413 54.000 0.004 0.000 0.846 44 D CB 0.085 40.873 40.800 -0.020 0.000 0.941 44 D HN 0.549 nan 8.370 nan 0.000 0.456 45 K N -0.614 119.712 120.400 -0.124 0.000 2.487 45 K HA -0.006 4.317 4.320 0.005 0.000 0.192 45 K C 0.603 177.056 176.600 -0.246 0.000 1.027 45 K CA 0.551 56.696 56.287 -0.238 0.000 1.054 45 K CB 0.020 32.269 32.500 -0.417 0.000 0.824 45 K HN 0.039 nan 8.250 nan 0.000 0.510 46 F N 1.148 121.143 119.950 0.076 0.000 2.706 46 F HA 0.364 4.895 4.527 0.007 0.000 0.313 46 F C 1.286 176.923 175.800 -0.272 0.000 1.096 46 F CA -0.851 57.053 58.000 -0.160 0.000 1.219 46 F CB 0.492 39.273 39.000 -0.365 0.000 1.051 46 F HN -0.143 nan 8.300 nan 0.000 0.568 47 K N 0.435 120.865 120.400 0.050 0.000 2.211 47 K HA -0.193 4.130 4.320 0.005 0.000 0.204 47 K C 1.969 178.562 176.600 -0.010 0.000 1.047 47 K CA 1.584 57.873 56.287 0.002 0.000 0.935 47 K CB -0.380 32.147 32.500 0.045 0.000 0.728 47 K HN 0.468 nan 8.250 nan 0.000 0.452 48 H N 0.053 119.134 119.070 0.018 0.000 2.547 48 H HA 0.014 4.573 4.556 0.005 0.000 0.272 48 H C 0.400 175.738 175.328 0.017 0.000 0.989 48 H CA 0.201 56.259 56.048 0.017 0.000 1.214 48 H CB -0.414 29.362 29.762 0.023 0.000 1.389 48 H HN 0.063 nan 8.280 nan 0.000 0.577 49 L N 2.619 123.513 121.223 -0.549 0.000 2.454 49 L HA 0.071 4.414 4.340 0.005 0.000 0.284 49 L C 0.980 177.750 176.870 -0.167 0.000 1.139 49 L CA -0.126 54.497 54.840 -0.363 0.000 0.911 49 L CB 0.603 42.434 42.059 -0.379 0.000 1.262 49 L HN 0.036 nan 8.230 nan 0.000 0.453 50 K N 1.121 121.470 120.400 -0.085 0.000 2.379 50 K HA 0.118 4.441 4.320 0.005 0.000 0.194 50 K C 0.699 177.274 176.600 -0.041 0.000 1.031 50 K CA 0.269 56.527 56.287 -0.049 0.000 1.037 50 K CB 0.560 33.050 32.500 -0.016 0.000 0.824 50 K HN 0.679 nan 8.250 nan 0.000 0.516 51 T N -3.528 111.000 114.554 -0.043 0.000 2.896 51 T HA 0.246 4.599 4.350 0.005 0.000 0.297 51 T C 0.876 175.553 174.700 -0.038 0.000 1.108 51 T CA -0.824 61.256 62.100 -0.033 0.000 1.004 51 T CB 2.494 71.349 68.868 -0.021 0.000 1.159 51 T HN 0.000 nan 8.240 nan 0.000 0.499 52 E N 0.651 120.831 120.200 -0.033 0.000 2.110 52 E HA -0.103 4.249 4.350 0.005 0.000 0.193 52 E C 2.228 178.808 176.600 -0.032 0.000 0.988 52 E CA 1.328 57.709 56.400 -0.033 0.000 0.804 52 E CB -0.474 29.206 29.700 -0.033 0.000 0.745 52 E HN 0.772 nan 8.360 nan 0.000 0.458 53 A N 1.168 123.973 122.820 -0.025 0.000 1.883 53 A HA -0.267 4.056 4.320 0.005 0.000 0.217 53 A C 1.940 179.514 177.584 -0.015 0.000 1.186 53 A CA 1.866 53.891 52.037 -0.019 0.000 0.624 53 A CB -0.581 18.411 19.000 -0.013 0.000 0.822 53 A HN 0.352 nan 8.150 nan 0.000 0.444 54 E N -0.739 119.452 120.200 -0.015 0.000 2.077 54 E HA -0.185 4.168 4.350 0.005 0.000 0.193 54 E C 2.124 178.711 176.600 -0.023 0.000 0.989 54 E CA 1.471 57.867 56.400 -0.006 0.000 0.800 54 E CB -0.279 29.416 29.700 -0.008 0.000 0.746 54 E HN 0.684 nan 8.360 nan 0.000 0.452 55 M N 0.477 120.047 119.600 -0.050 0.000 2.086 55 M HA -0.188 4.295 4.480 0.005 0.000 0.261 55 M C 2.343 178.608 176.300 -0.058 0.000 1.067 55 M CA 1.323 56.581 55.300 -0.069 0.000 1.116 55 M CB -0.172 32.395 32.600 -0.055 0.000 1.348 55 M HN -0.132 nan 8.290 nan 0.000 0.407 56 K N 0.773 121.146 120.400 -0.044 0.000 2.147 56 K HA -0.035 4.288 4.320 0.005 0.000 0.205 56 K C 1.662 178.248 176.600 -0.023 0.000 1.049 56 K CA 1.551 57.814 56.287 -0.041 0.000 0.936 56 K CB -0.245 32.232 32.500 -0.037 0.000 0.722 56 K HN 0.295 nan 8.250 nan 0.000 0.446 57 A N -0.345 122.471 122.820 -0.008 0.000 2.208 57 A HA 0.081 4.404 4.320 0.005 0.000 0.209 57 A C 0.856 178.459 177.584 0.032 0.000 1.161 57 A CA 0.390 52.434 52.037 0.011 0.000 0.782 57 A CB -0.217 18.794 19.000 0.018 0.000 0.816 57 A HN 0.229 nan 8.150 nan 0.000 0.477 58 S N 0.612 116.333 115.700 0.034 0.000 2.430 58 S HA 0.165 4.638 4.470 0.005 0.000 0.282 58 S C 0.841 175.484 174.600 0.072 0.000 1.186 58 S CA -0.480 57.768 58.200 0.079 0.000 1.060 58 S CB 0.181 63.436 63.200 0.092 0.000 0.966 58 S HN 0.405 nan 8.310 nan 0.000 0.501 59 E N 3.767 124.020 120.200 0.087 0.000 2.152 59 E HA -0.111 4.242 4.350 0.005 0.000 0.192 59 E C 1.214 177.887 176.600 0.122 0.000 0.983 59 E CA 0.893 57.342 56.400 0.080 0.000 0.818 59 E CB -0.175 29.565 29.700 0.066 0.000 0.758 59 E HN 0.817 nan 8.360 nan 0.000 0.467 60 D N 0.265 120.775 120.400 0.184 0.000 2.178 60 D HA -0.120 4.523 4.640 0.005 0.000 0.202 60 D C 1.895 178.427 176.300 0.386 0.000 0.974 60 D CA 0.265 54.430 54.000 0.275 0.000 0.841 60 D CB 0.043 41.026 40.800 0.305 0.000 0.953 60 D HN 0.032 nan 8.370 nan 0.000 0.478 61 L N 0.926 122.300 121.223 0.252 0.000 2.046 61 L HA -0.090 4.253 4.340 0.005 0.000 0.208 61 L C 2.087 178.960 176.870 0.006 0.000 1.077 61 L CA 1.781 56.566 54.840 -0.091 0.000 0.747 61 L CB -0.577 41.259 42.059 -0.371 0.000 0.896 61 L HN -0.079 nan 8.230 nan 0.000 0.432 62 K N -0.419 119.999 120.400 0.030 0.000 2.057 62 K HA -0.263 4.060 4.320 0.005 0.000 0.207 62 K C 2.324 178.966 176.600 0.070 0.000 1.049 62 K CA 1.741 58.042 56.287 0.025 0.000 0.931 62 K CB -0.165 32.346 32.500 0.019 0.000 0.714 62 K HN 0.310 nan 8.250 nan 0.000 0.440 63 K N -0.263 120.210 120.400 0.122 0.000 2.032 63 K HA -0.264 4.059 4.320 0.005 0.000 0.209 63 K C 2.176 178.883 176.600 0.179 0.000 1.048 63 K CA 2.069 58.441 56.287 0.141 0.000 0.927 63 K CB -0.279 32.318 32.500 0.162 0.000 0.712 63 K HN 0.266 nan 8.250 nan 0.000 0.441 64 H N -0.473 118.709 119.070 0.186 0.000 2.387 64 H HA -0.006 4.553 4.556 0.005 0.000 0.299 64 H C 1.833 177.245 175.328 0.141 0.000 1.090 64 H CA 1.966 58.148 56.048 0.223 0.000 1.332 64 H CB -0.489 29.515 29.762 0.404 0.000 1.386 64 H HN 0.405 nan 8.280 nan 0.000 0.516 65 G N -1.145 107.690 108.800 0.058 0.000 2.440 65 G HA2 -0.296 3.667 3.960 0.005 0.000 0.218 65 G HA3 -0.296 3.667 3.960 0.005 0.000 0.218 65 G C 1.774 176.660 174.900 -0.024 0.000 1.154 65 G CA 1.379 46.466 45.100 -0.022 0.000 0.767 65 G HN 0.450 nan 8.290 nan 0.000 0.552 66 T N 0.662 115.217 114.554 0.001 0.000 2.746 66 T HA -0.102 4.250 4.350 0.005 0.000 0.267 66 T C 2.554 177.256 174.700 0.004 0.000 1.039 66 T CA 1.207 63.313 62.100 0.011 0.000 1.142 66 T CB -0.257 68.627 68.868 0.028 0.000 0.866 66 T HN 0.068 nan 8.240 nan 0.000 0.444 67 V N 1.176 121.073 119.914 -0.028 0.000 2.295 67 V HA -0.153 3.970 4.120 0.005 0.000 0.246 67 V C 2.646 178.707 176.094 -0.055 0.000 1.049 67 V CA 1.360 63.638 62.300 -0.037 0.000 1.024 67 V CB -0.675 31.119 31.823 -0.048 0.000 0.648 67 V HN 0.310 nan 8.190 nan 0.000 0.447 68 V N -0.265 119.566 119.914 -0.137 0.000 2.261 68 V HA -0.247 3.876 4.120 0.005 0.000 0.246 68 V C 2.254 178.366 176.094 0.031 0.000 1.047 68 V CA 2.041 64.312 62.300 -0.048 0.000 1.015 68 V CB -0.500 31.299 31.823 -0.041 0.000 0.642 68 V HN 0.439 nan 8.190 nan 0.000 0.446 69 L N -0.546 120.714 121.223 0.062 0.000 2.217 69 L HA -0.111 4.232 4.340 0.005 0.000 0.211 69 L C 2.562 179.578 176.870 0.244 0.000 1.107 69 L CA 1.451 56.403 54.840 0.186 0.000 0.783 69 L CB -0.904 41.240 42.059 0.143 0.000 0.919 69 L HN 0.377 nan 8.230 nan 0.000 0.442 70 T N 0.150 114.784 114.554 0.133 0.000 2.777 70 T HA -0.139 4.214 4.350 0.005 0.000 0.266 70 T C 2.062 176.805 174.700 0.073 0.000 1.040 70 T CA 1.343 63.516 62.100 0.122 0.000 1.141 70 T CB -0.114 68.799 68.868 0.075 0.000 0.868 70 T HN 0.438 nan 8.240 nan 0.000 0.444 71 A N 1.330 124.176 122.820 0.044 0.000 1.877 71 A HA -0.003 4.320 4.320 0.005 0.000 0.216 71 A C 2.237 179.784 177.584 -0.061 0.000 1.186 71 A CA 1.274 53.320 52.037 0.015 0.000 0.620 71 A CB -0.845 18.181 19.000 0.044 0.000 0.822 71 A HN 0.401 nan 8.150 nan 0.000 0.443 72 L N 0.237 121.395 121.223 -0.108 0.000 2.046 72 L HA -0.033 4.310 4.340 0.005 0.000 0.208 72 L C 2.378 178.951 176.870 -0.494 0.000 1.077 72 L CA 2.337 56.976 54.840 -0.335 0.000 0.747 72 L CB -1.092 40.754 42.059 -0.355 0.000 0.896 72 L HN 0.305 nan 8.230 nan 0.000 0.432 73 G N -1.105 107.463 108.800 -0.386 0.000 2.418 73 G HA2 -0.220 3.743 3.960 0.005 0.000 0.217 73 G HA3 -0.220 3.743 3.960 0.005 0.000 0.217 73 G C 1.531 176.216 174.900 -0.358 0.000 1.158 73 G CA 0.594 45.326 45.100 -0.613 0.000 0.771 73 G HN 0.599 nan 8.290 nan 0.000 0.545 74 G N 1.026 109.732 108.800 -0.156 0.000 2.440 74 G HA2 -0.185 3.777 3.960 0.005 0.000 0.218 74 G HA3 -0.185 3.777 3.960 0.005 0.000 0.218 74 G C 1.776 176.602 174.900 -0.124 0.000 1.154 74 G CA 0.858 45.897 45.100 -0.101 0.000 0.767 74 G HN 0.448 nan 8.290 nan 0.000 0.552 75 I N 0.351 120.834 120.570 -0.144 0.000 2.179 75 I HA -0.137 4.036 4.170 0.005 0.000 0.242 75 I C 2.720 178.768 176.117 -0.115 0.000 1.088 75 I CA 0.743 61.988 61.300 -0.093 0.000 1.357 75 I CB -0.226 37.710 38.000 -0.106 0.000 1.051 75 I HN 0.124 nan 8.210 nan 0.000 0.409 76 L N 0.417 121.476 121.223 -0.273 0.000 2.083 76 L HA -0.216 4.127 4.340 0.005 0.000 0.209 76 L C 2.345 179.055 176.870 -0.267 0.000 1.083 76 L CA 1.447 56.142 54.840 -0.240 0.000 0.752 76 L CB -0.585 41.199 42.059 -0.458 0.000 0.899 76 L HN 0.191 nan 8.230 nan 0.000 0.433 77 K N -0.220 120.020 120.400 -0.266 0.000 2.442 77 K HA -0.097 4.226 4.320 0.005 0.000 0.198 77 K C 1.692 178.151 176.600 -0.234 0.000 1.042 77 K CA 0.524 56.683 56.287 -0.214 0.000 0.958 77 K CB 0.081 32.496 32.500 -0.142 0.000 0.766 77 K HN 0.120 nan 8.250 nan 0.000 0.474 78 K N 0.892 121.158 120.400 -0.224 0.000 2.459 78 K HA 0.009 4.332 4.320 0.005 0.000 0.193 78 K C -0.012 176.356 176.600 -0.386 0.000 1.030 78 K CA 0.350 56.518 56.287 -0.198 0.000 1.026 78 K CB 0.152 32.617 32.500 -0.059 0.000 0.809 78 K HN 0.074 nan 8.250 nan 0.000 0.504 79 K N -0.074 119.840 120.400 -0.812 0.000 3.148 79 K HA -0.255 4.068 4.320 0.005 0.000 0.267 79 K C 0.674 176.618 176.600 -1.093 0.000 0.996 79 K CA 0.290 55.460 56.287 -1.860 0.000 0.737 79 K CB -1.884 29.670 32.500 -1.576 0.000 1.308 79 K HN 0.497 nan 8.250 nan 0.000 0.470 80 G N -0.209 108.236 108.800 -0.590 0.000 2.241 80 G HA2 -0.307 3.656 3.960 0.005 0.000 0.244 80 G HA3 -0.307 3.656 3.960 0.005 0.000 0.244 80 G C -0.049 174.336 174.900 -0.859 0.000 0.998 80 G CA 0.255 45.034 45.100 -0.534 0.000 0.621 80 G HN 0.570 nan 8.290 nan 0.000 0.519 81 H N 1.504 120.328 119.070 -0.410 0.000 2.768 81 H HA 0.240 4.799 4.556 0.005 0.000 0.219 81 H C 1.223 176.459 175.328 -0.154 0.000 1.898 81 H CA 0.833 56.724 56.048 -0.261 0.000 1.313 81 H CB -0.762 28.890 29.762 -0.184 0.000 1.701 81 H HN 0.864 nan 8.280 nan 0.000 0.534 82 H N -0.859 118.219 119.070 0.013 0.000 2.662 82 H HA 0.098 4.657 4.556 0.004 0.000 0.268 82 H C 1.284 176.623 175.328 0.020 0.000 1.152 82 H CA -0.118 55.936 56.048 0.010 0.000 1.072 82 H CB 0.683 30.450 29.762 0.009 0.000 1.660 82 H HN 0.226 nan 8.280 nan 0.000 0.584 83 E N 2.749 123.077 120.200 0.212 0.000 2.070 83 E HA -0.209 4.144 4.350 0.005 0.000 0.197 83 E C 2.335 178.995 176.600 0.100 0.000 1.004 83 E CA 2.259 58.750 56.400 0.153 0.000 0.805 83 E CB -0.291 29.461 29.700 0.085 0.000 0.744 83 E HN 0.525 nan 8.360 nan 0.000 0.451 84 A N -0.041 122.827 122.820 0.080 0.000 1.972 84 A HA -0.158 4.164 4.320 0.005 0.000 0.219 84 A C 2.026 179.642 177.584 0.053 0.000 1.169 84 A CA 1.794 53.863 52.037 0.054 0.000 0.635 84 A CB -0.539 18.485 19.000 0.040 0.000 0.810 84 A HN 0.309 nan 8.150 nan 0.000 0.446 85 E N -0.615 119.625 120.200 0.066 0.000 2.112 85 E HA 0.012 4.365 4.350 0.005 0.000 0.190 85 E C 1.907 178.531 176.600 0.040 0.000 0.979 85 E CA 0.840 57.272 56.400 0.052 0.000 0.814 85 E CB -0.202 29.530 29.700 0.054 0.000 0.762 85 E HN 0.600 nan 8.360 nan 0.000 0.460 86 L N 0.502 121.740 121.223 0.026 0.000 2.127 86 L HA -0.005 4.338 4.340 0.005 0.000 0.203 86 L C 2.224 179.082 176.870 -0.020 0.000 1.080 86 L CA 1.078 55.894 54.840 -0.040 0.000 0.768 86 L CB -0.049 41.907 42.059 -0.172 0.000 0.924 86 L HN -0.017 nan 8.230 nan 0.000 0.444 87 K N 0.279 120.688 120.400 0.014 0.000 2.020 87 K HA -0.178 4.145 4.320 0.005 0.000 0.212 87 K C -0.623 175.993 176.600 0.027 0.000 1.050 87 K CA 2.077 58.375 56.287 0.019 0.000 0.929 87 K CB -1.081 31.436 32.500 0.029 0.000 0.714 87 K HN 0.300 nan 8.250 nan 0.000 0.443 88 P HA -0.166 nan 4.420 nan 0.000 0.218 88 P C 1.532 178.880 177.300 0.080 0.000 1.149 88 P CA 1.317 64.445 63.100 0.046 0.000 0.817 88 P CB -0.044 31.686 31.700 0.049 0.000 0.785 89 L N -0.712 120.562 121.223 0.086 0.000 2.072 89 L HA -0.083 4.260 4.340 0.005 0.000 0.205 89 L C 2.761 179.718 176.870 0.144 0.000 1.079 89 L CA 1.391 56.315 54.840 0.140 0.000 0.752 89 L CB -1.053 41.044 42.059 0.064 0.000 0.906 89 L HN -0.059 nan 8.230 nan 0.000 0.436 90 A N -0.450 122.400 122.820 0.051 0.000 1.902 90 A HA -0.243 4.080 4.320 0.005 0.000 0.217 90 A C 2.194 179.885 177.584 0.178 0.000 1.181 90 A CA 1.502 53.604 52.037 0.108 0.000 0.623 90 A CB -0.421 18.596 19.000 0.027 0.000 0.818 90 A HN 0.471 nan 8.150 nan 0.000 0.443 91 Q N -0.088 119.757 119.800 0.075 0.000 2.119 91 Q HA -0.128 4.215 4.340 0.005 0.000 0.201 91 Q C 2.501 178.455 176.000 -0.077 0.000 0.972 91 Q CA 1.740 57.535 55.803 -0.013 0.000 0.847 91 Q CB -0.276 28.452 28.738 -0.018 0.000 0.903 91 Q HN 0.853 nan 8.270 nan 0.000 0.433 92 S N 0.006 115.700 115.700 -0.011 0.000 2.383 92 S HA -0.182 4.291 4.470 0.005 0.000 0.227 92 S C 1.557 175.999 174.600 -0.264 0.000 1.026 92 S CA 1.216 59.324 58.200 -0.154 0.000 0.981 92 S CB -0.392 62.778 63.200 -0.050 0.000 0.818 92 S HN 0.402 nan 8.310 nan 0.000 0.472 93 H N 1.673 120.718 119.070 -0.042 0.000 2.428 93 H HA 0.386 4.945 4.556 0.005 0.000 0.296 93 H C 2.422 177.583 175.328 -0.279 0.000 1.062 93 H CA 1.190 57.264 56.048 0.044 0.000 1.350 93 H CB -0.506 29.390 29.762 0.223 0.000 1.403 93 H HN 0.590 nan 8.280 nan 0.000 0.533 94 A N -0.041 122.497 122.820 -0.469 0.000 1.855 94 A HA -0.129 4.194 4.320 0.005 0.000 0.213 94 A C 2.481 179.398 177.584 -1.112 0.000 1.195 94 A CA 1.898 53.078 52.037 -1.429 0.000 0.610 94 A CB -0.905 17.260 19.000 -1.391 0.000 0.837 94 A HN 0.542 nan 8.150 nan 0.000 0.444 95 T N -2.439 111.754 114.554 -0.602 0.000 2.894 95 T HA 0.005 4.358 4.350 0.005 0.000 0.258 95 T C 1.887 176.382 174.700 -0.342 0.000 1.043 95 T CA 1.561 63.421 62.100 -0.400 0.000 1.141 95 T CB -0.073 68.640 68.868 -0.259 0.000 0.873 95 T HN 0.428 nan 8.240 nan 0.000 0.449 96 K N -0.299 119.849 120.400 -0.420 0.000 2.121 96 K HA 0.040 4.363 4.320 0.005 0.000 0.203 96 K C 2.311 178.686 176.600 -0.374 0.000 1.041 96 K CA 0.447 56.473 56.287 -0.435 0.000 0.969 96 K CB 0.102 32.233 32.500 -0.616 0.000 0.799 96 K HN 0.352 nan 8.250 nan 0.000 0.456 97 H N 0.882 119.798 119.070 -0.258 0.000 2.544 97 H HA 0.171 4.730 4.556 0.005 0.000 0.269 97 H C -0.103 175.124 175.328 -0.169 0.000 0.970 97 H CA 0.532 56.429 56.048 -0.251 0.000 1.219 97 H CB 0.288 29.821 29.762 -0.381 0.000 1.421 97 H HN 0.139 nan 8.280 nan 0.000 0.555 98 K N 0.778 121.091 120.400 -0.145 0.000 3.244 98 K HA -0.120 4.202 4.320 0.005 0.000 0.270 98 K C -0.863 175.848 176.600 0.185 0.000 1.016 98 K CA 0.103 56.371 56.287 -0.030 0.000 0.754 98 K CB -1.180 31.373 32.500 0.089 0.000 1.326 98 K HN 0.142 nan 8.250 nan 0.000 0.465 99 I N 1.455 122.115 120.570 0.150 0.000 2.291 99 I HA 0.198 4.371 4.170 0.005 0.000 0.290 99 I C -1.846 174.479 176.117 0.348 0.000 1.050 99 I CA -2.821 58.627 61.300 0.246 0.000 1.245 99 I CB 0.144 38.368 38.000 0.374 0.000 1.405 99 I HN -0.056 nan 8.210 nan 0.000 0.478 100 P HA 0.099 nan 4.420 nan 0.000 0.269 100 P C 1.246 178.578 177.300 0.055 0.000 1.215 100 P CA -0.225 62.839 63.100 -0.061 0.000 0.780 100 P CB 1.268 32.688 31.700 -0.468 0.000 0.898 101 I N 2.018 122.682 120.570 0.158 0.000 2.335 101 I HA -0.273 3.900 4.170 0.005 0.000 0.251 101 I C 2.104 178.153 176.117 -0.112 0.000 1.129 101 I CA 1.828 63.126 61.300 -0.003 0.000 1.402 101 I CB -0.424 37.535 38.000 -0.068 0.000 1.069 101 I HN 0.243 nan 8.210 nan 0.000 0.424 102 K N 0.038 120.325 120.400 -0.189 0.000 2.113 102 K HA -0.247 4.076 4.320 0.005 0.000 0.208 102 K C 1.907 178.175 176.600 -0.553 0.000 1.047 102 K CA 1.929 57.989 56.287 -0.379 0.000 0.928 102 K CB -0.508 31.779 32.500 -0.356 0.000 0.716 102 K HN 0.385 nan 8.250 nan 0.000 0.446 103 Y N 0.315 120.377 120.300 -0.398 0.000 2.373 103 Y HA -0.017 4.536 4.550 0.005 0.000 0.293 103 Y C 1.873 177.759 175.900 -0.023 0.000 1.129 103 Y CA 0.556 58.547 58.100 -0.183 0.000 1.226 103 Y CB -0.482 38.063 38.460 0.141 0.000 1.000 103 Y HN 0.011 nan 8.280 nan 0.000 0.549 104 L N -0.385 120.908 121.223 0.117 0.000 2.156 104 L HA -0.135 4.208 4.340 0.005 0.000 0.208 104 L C 2.431 179.351 176.870 0.083 0.000 1.095 104 L CA 1.204 56.111 54.840 0.111 0.000 0.770 104 L CB -0.404 41.656 42.059 0.002 0.000 0.914 104 L HN 0.174 nan 8.230 nan 0.000 0.439 105 E N 0.566 120.750 120.200 -0.027 0.000 2.051 105 E HA -0.224 4.129 4.350 0.005 0.000 0.192 105 E C 2.234 178.911 176.600 0.127 0.000 0.991 105 E CA 1.394 57.795 56.400 0.002 0.000 0.799 105 E CB -0.004 29.638 29.700 -0.097 0.000 0.748 105 E HN 0.293 nan 8.360 nan 0.000 0.449 106 F N 1.123 121.086 119.950 0.021 0.000 2.095 106 F HA -0.184 4.346 4.527 0.005 0.000 0.298 106 F C 2.452 178.276 175.800 0.041 0.000 1.104 106 F CA 0.856 58.811 58.000 -0.075 0.000 1.232 106 F CB -0.861 37.928 39.000 -0.352 0.000 0.987 106 F HN 0.131 nan 8.300 nan 0.000 0.475 107 I N -0.986 119.750 120.570 0.277 0.000 2.439 107 I HA -0.247 3.926 4.170 0.005 0.000 0.251 107 I C 2.236 178.463 176.117 0.183 0.000 1.139 107 I CA 0.838 62.264 61.300 0.209 0.000 1.438 107 I CB -0.198 37.930 38.000 0.213 0.000 1.085 107 I HN 0.013 nan 8.210 nan 0.000 0.427 108 S N 0.719 116.533 115.700 0.190 0.000 2.356 108 S HA -0.201 4.272 4.470 0.005 0.000 0.223 108 S C 1.526 176.231 174.600 0.175 0.000 1.032 108 S CA 1.593 59.895 58.200 0.171 0.000 1.005 108 S CB -0.349 62.952 63.200 0.169 0.000 0.867 108 S HN 0.497 nan 8.310 nan 0.000 0.449 109 D N 1.763 122.279 120.400 0.194 0.000 2.144 109 D HA -0.016 4.627 4.640 0.005 0.000 0.199 109 D C 2.112 178.539 176.300 0.211 0.000 0.984 109 D CA 1.202 55.326 54.000 0.206 0.000 0.834 109 D CB -0.496 40.437 40.800 0.222 0.000 0.955 109 D HN 0.383 nan 8.370 nan 0.000 0.465 110 A N 0.604 123.537 122.820 0.188 0.000 1.933 110 A HA -0.147 4.176 4.320 0.005 0.000 0.218 110 A C 2.365 180.051 177.584 0.170 0.000 1.175 110 A CA 0.892 53.026 52.037 0.161 0.000 0.628 110 A CB -0.690 18.373 19.000 0.105 0.000 0.814 110 A HN 0.206 nan 8.150 nan 0.000 0.444 111 I N -0.066 120.593 120.570 0.147 0.000 2.179 111 I HA -0.235 3.938 4.170 0.005 0.000 0.242 111 I C 2.155 178.345 176.117 0.122 0.000 1.088 111 I CA 0.868 62.241 61.300 0.121 0.000 1.357 111 I CB -0.266 37.806 38.000 0.120 0.000 1.051 111 I HN 0.243 nan 8.210 nan 0.000 0.409 112 I N 0.342 121.027 120.570 0.191 0.000 2.226 112 I HA -0.328 3.845 4.170 0.005 0.000 0.245 112 I C 2.604 178.900 176.117 0.299 0.000 1.100 112 I CA 1.906 63.370 61.300 0.273 0.000 1.374 112 I CB -1.639 36.555 38.000 0.323 0.000 1.057 112 I HN 0.354 nan 8.210 nan 0.000 0.413 113 H N 0.881 120.071 119.070 0.201 0.000 2.319 113 H HA -0.110 4.452 4.556 0.010 0.000 0.299 113 H C 2.189 177.597 175.328 0.132 0.000 1.092 113 H CA 2.024 58.183 56.048 0.185 0.000 1.302 113 H CB -0.020 29.811 29.762 0.115 0.000 1.373 113 H HN 0.029 nan 8.280 nan 0.000 0.497 114 V N 0.517 120.496 119.914 0.107 0.000 2.427 114 V HA -0.216 3.906 4.120 0.005 0.000 0.248 114 V C 2.615 178.674 176.094 -0.058 0.000 1.051 114 V CA 1.639 63.941 62.300 0.003 0.000 1.048 114 V CB -0.552 31.292 31.823 0.036 0.000 0.666 114 V HN 0.405 nan 8.190 nan 0.000 0.456 115 L N -1.000 120.173 121.223 -0.084 0.000 2.046 115 L HA -0.188 4.155 4.340 0.005 0.000 0.208 115 L C 2.674 179.474 176.870 -0.117 0.000 1.077 115 L CA 1.561 56.263 54.840 -0.231 0.000 0.747 115 L CB -0.821 40.691 42.059 -0.911 0.000 0.896 115 L HN 0.397 nan 8.230 nan 0.000 0.432 116 H N -1.436 117.665 119.070 0.052 0.000 2.389 116 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 116 H C 2.599 177.887 175.328 -0.067 0.000 1.081 116 H CA 1.674 57.781 56.048 0.099 0.000 1.345 116 H CB -0.042 29.772 29.762 0.087 0.000 1.393 116 H HN 0.247 nan 8.280 nan 0.000 0.520 117 S N 0.299 115.941 115.700 -0.096 0.000 2.383 117 S HA -0.090 4.383 4.470 0.005 0.000 0.227 117 S C 1.894 176.390 174.600 -0.173 0.000 1.026 117 S CA 1.099 59.198 58.200 -0.169 0.000 0.981 117 S CB 0.125 63.180 63.200 -0.242 0.000 0.818 117 S HN 0.367 nan 8.310 nan 0.000 0.472 118 K N -0.571 119.673 120.400 -0.259 0.000 2.361 118 K HA 0.097 4.420 4.320 0.005 0.000 0.196 118 K C 0.075 176.250 176.600 -0.707 0.000 1.039 118 K CA 0.522 56.498 56.287 -0.518 0.000 1.001 118 K CB 0.129 32.195 32.500 -0.725 0.000 0.795 118 K HN 0.486 nan 8.250 nan 0.000 0.495 119 H N 0.517 119.560 119.070 -0.044 0.000 2.624 119 H HA 0.189 4.746 4.556 0.002 0.000 0.233 119 H C -2.640 172.725 175.328 0.062 0.000 1.376 119 H CA -1.925 54.120 56.048 -0.004 0.000 1.137 119 H CB 0.396 30.140 29.762 -0.030 0.000 1.867 119 H HN 0.054 nan 8.280 nan 0.000 0.547 120 P HA 0.065 nan 4.420 nan 0.000 0.271 120 P C 1.203 178.580 177.300 0.128 0.000 1.220 120 P CA 1.042 64.220 63.100 0.131 0.000 0.768 120 P CB 1.202 32.933 31.700 0.051 0.000 0.848 121 G N 3.036 111.930 108.800 0.157 0.000 2.179 121 G HA2 -0.263 3.700 3.960 0.005 0.000 0.260 121 G HA3 -0.263 3.700 3.960 0.005 0.000 0.260 121 G C 0.495 175.470 174.900 0.126 0.000 0.977 121 G CA 0.515 45.684 45.100 0.115 0.000 0.641 121 G HN 0.575 nan 8.290 nan 0.000 0.533 122 D N -1.201 119.302 120.400 0.172 0.000 2.535 122 D HA 0.378 5.021 4.640 0.005 0.000 0.229 122 D C -0.299 176.129 176.300 0.214 0.000 1.238 122 D CA -0.504 53.589 54.000 0.155 0.000 0.824 122 D CB -0.026 40.857 40.800 0.139 0.000 1.045 122 D HN 0.137 nan 8.370 nan 0.000 0.500 123 F N 0.775 120.742 119.950 0.027 0.000 2.691 123 F HA 0.605 5.130 4.527 -0.003 0.000 0.371 123 F C 0.375 176.186 175.800 0.018 0.000 1.159 123 F CA -1.146 56.818 58.000 -0.060 0.000 1.174 123 F CB 0.414 39.263 39.000 -0.251 0.000 1.419 123 F HN -0.101 nan 8.300 nan 0.000 0.514 124 G N 1.876 110.658 108.800 -0.029 0.000 2.651 124 G HA2 0.391 4.353 3.960 0.005 0.000 0.260 124 G HA3 0.391 4.353 3.960 0.005 0.000 0.260 124 G C 0.849 175.629 174.900 -0.200 0.000 1.216 124 G CA -0.075 44.980 45.100 -0.075 0.000 0.913 124 G HN 0.815 nan 8.290 nan 0.000 0.535 125 A N 0.130 122.878 122.820 -0.119 0.000 1.902 125 A HA -0.099 4.224 4.320 0.005 0.000 0.217 125 A C 2.073 179.575 177.584 -0.137 0.000 1.181 125 A CA 2.328 54.288 52.037 -0.129 0.000 0.623 125 A CB -0.538 18.420 19.000 -0.071 0.000 0.818 125 A HN 0.712 nan 8.150 nan 0.000 0.443 126 D N 0.584 120.925 120.400 -0.097 0.000 2.097 126 D HA -0.053 4.590 4.640 0.005 0.000 0.195 126 D C 1.849 178.096 176.300 -0.088 0.000 0.989 126 D CA 1.658 55.613 54.000 -0.075 0.000 0.827 126 D CB -0.917 39.858 40.800 -0.042 0.000 0.966 126 D HN 0.383 nan 8.370 nan 0.000 0.456 127 A N 0.414 123.173 122.820 -0.102 0.000 1.902 127 A HA -0.255 4.068 4.320 0.005 0.000 0.217 127 A C 2.313 179.806 177.584 -0.151 0.000 1.181 127 A CA 2.047 54.057 52.037 -0.044 0.000 0.623 127 A CB -1.001 18.048 19.000 0.082 0.000 0.818 127 A HN 0.380 nan 8.150 nan 0.000 0.443 128 Q N -0.579 118.879 119.800 -0.569 0.000 2.084 128 Q HA -0.121 4.221 4.340 0.005 0.000 0.202 128 Q C 2.063 177.976 176.000 -0.145 0.000 0.978 128 Q CA 1.773 57.254 55.803 -0.537 0.000 0.844 128 Q CB -0.584 27.797 28.738 -0.596 0.000 0.898 128 Q HN 0.571 nan 8.270 nan 0.000 0.426 129 G N 0.378 109.102 108.800 -0.127 0.000 2.446 129 G HA2 -0.305 3.658 3.960 0.005 0.000 0.217 129 G HA3 -0.305 3.658 3.960 0.005 0.000 0.217 129 G C 1.451 176.310 174.900 -0.068 0.000 1.168 129 G CA 1.103 46.158 45.100 -0.075 0.000 0.771 129 G HN 0.523 nan 8.290 nan 0.000 0.551 130 A N 0.090 122.868 122.820 -0.070 0.000 1.873 130 A HA 0.034 4.356 4.320 0.005 0.000 0.215 130 A C 2.350 179.889 177.584 -0.075 0.000 1.186 130 A CA 2.323 54.300 52.037 -0.099 0.000 0.616 130 A CB -0.411 18.543 19.000 -0.077 0.000 0.823 130 A HN 0.382 nan 8.150 nan 0.000 0.442 131 M N 0.146 119.768 119.600 0.037 0.000 2.117 131 M HA -0.101 4.382 4.480 0.005 0.000 0.262 131 M C 1.981 178.320 176.300 0.066 0.000 1.065 131 M CA 2.409 57.767 55.300 0.097 0.000 1.114 131 M CB -1.087 31.673 32.600 0.266 0.000 1.361 131 M HN 0.384 nan 8.290 nan 0.000 0.408 132 T N 0.467 115.057 114.554 0.060 0.000 2.684 132 T HA -0.173 4.180 4.350 0.005 0.000 0.267 132 T C 1.830 176.534 174.700 0.006 0.000 1.036 132 T CA 1.764 63.893 62.100 0.049 0.000 1.148 132 T CB -0.210 68.683 68.868 0.041 0.000 0.863 132 T HN 0.439 nan 8.240 nan 0.000 0.436 133 K N 0.923 121.291 120.400 -0.052 0.000 2.063 133 K HA -0.038 4.285 4.320 0.005 0.000 0.208 133 K C 2.646 179.183 176.600 -0.105 0.000 1.048 133 K CA 1.272 57.501 56.287 -0.097 0.000 0.928 133 K CB -0.298 32.097 32.500 -0.176 0.000 0.713 133 K HN 0.299 nan 8.250 nan 0.000 0.442 134 A N 1.215 123.949 122.820 -0.142 0.000 1.898 134 A HA -0.116 4.207 4.320 0.005 0.000 0.216 134 A C 2.088 179.714 177.584 0.069 0.000 1.181 134 A CA 1.203 53.188 52.037 -0.086 0.000 0.620 134 A CB -0.527 18.425 19.000 -0.080 0.000 0.819 134 A HN 0.159 nan 8.150 nan 0.000 0.442 135 L N -0.880 120.380 121.223 0.062 0.000 2.156 135 L HA -0.155 4.188 4.340 0.005 0.000 0.208 135 L C 2.522 179.500 176.870 0.179 0.000 1.095 135 L CA 1.334 56.251 54.840 0.127 0.000 0.770 135 L CB -0.510 41.612 42.059 0.106 0.000 0.914 135 L HN 0.455 nan 8.230 nan 0.000 0.439 136 E N 0.024 120.284 120.200 0.100 0.000 2.072 136 E HA -0.245 4.108 4.350 0.005 0.000 0.191 136 E C 2.087 178.732 176.600 0.074 0.000 0.985 136 E CA 0.964 57.406 56.400 0.070 0.000 0.801 136 E CB -0.098 29.621 29.700 0.032 0.000 0.750 136 E HN 0.237 nan 8.360 nan 0.000 0.452 137 L N 0.639 121.922 121.223 0.100 0.000 2.017 137 L HA -0.158 4.185 4.340 0.005 0.000 0.208 137 L C 2.094 179.076 176.870 0.186 0.000 1.073 137 L CA 1.548 56.472 54.840 0.139 0.000 0.745 137 L CB -0.598 41.571 42.059 0.184 0.000 0.894 137 L HN 0.092 nan 8.230 nan 0.000 0.432 138 F N 0.585 120.559 119.950 0.040 0.000 2.065 138 F HA -0.283 4.247 4.527 0.006 0.000 0.298 138 F C 2.773 178.511 175.800 -0.103 0.000 1.112 138 F CA 2.309 60.264 58.000 -0.076 0.000 1.212 138 F CB -0.453 38.497 39.000 -0.084 0.000 0.975 138 F HN 0.086 nan 8.300 nan 0.000 0.476 139 R N 0.474 120.892 120.500 -0.137 0.000 2.081 139 R HA -0.210 4.133 4.340 0.005 0.000 0.235 139 R C 2.402 178.550 176.300 -0.253 0.000 1.131 139 R CA 1.784 57.718 56.100 -0.276 0.000 0.960 139 R CB -0.712 29.548 30.300 -0.066 0.000 0.856 139 R HN 0.475 nan 8.270 nan 0.000 0.436 140 N N -0.081 118.545 118.700 -0.124 0.000 2.216 140 N HA -0.143 4.600 4.740 0.005 0.000 0.183 140 N C 0.669 176.117 175.510 -0.103 0.000 1.017 140 N CA 1.384 54.379 53.050 -0.092 0.000 0.861 140 N CB 0.014 38.483 38.487 -0.030 0.000 0.986 140 N HN 0.221 nan 8.380 nan 0.000 0.428 141 D N 0.931 121.275 120.400 -0.093 0.000 2.144 141 D HA -0.036 4.607 4.640 0.005 0.000 0.200 141 D C 2.033 178.229 176.300 -0.174 0.000 0.978 141 D CA 0.453 54.411 54.000 -0.069 0.000 0.833 141 D CB -0.123 40.715 40.800 0.064 0.000 0.961 141 D HN 0.376 nan 8.370 nan 0.000 0.470 142 I N 1.082 121.441 120.570 -0.352 0.000 2.226 142 I HA -0.260 3.913 4.170 0.005 0.000 0.245 142 I C 2.439 178.301 176.117 -0.424 0.000 1.100 142 I CA 0.989 62.015 61.300 -0.456 0.000 1.374 142 I CB -0.239 37.324 38.000 -0.730 0.000 1.057 142 I HN -0.070 nan 8.210 nan 0.000 0.413 143 A N 0.854 123.453 122.820 -0.367 0.000 1.940 143 A HA -0.222 4.101 4.320 0.005 0.000 0.219 143 A C 2.548 180.102 177.584 -0.050 0.000 1.176 143 A CA 2.015 53.919 52.037 -0.222 0.000 0.631 143 A CB -0.833 18.076 19.000 -0.151 0.000 0.814 143 A HN 0.455 nan 8.150 nan 0.000 0.446 144 A N -0.342 122.449 122.820 -0.050 0.000 1.902 144 A HA -0.150 4.173 4.320 0.005 0.000 0.217 144 A C 2.079 179.688 177.584 0.042 0.000 1.181 144 A CA 1.797 53.835 52.037 0.002 0.000 0.623 144 A CB -0.324 18.673 19.000 -0.004 0.000 0.818 144 A HN 0.381 nan 8.150 nan 0.000 0.443 145 K N -1.000 119.425 120.400 0.041 0.000 2.097 145 K HA -0.101 4.222 4.320 0.005 0.000 0.205 145 K C 1.798 178.525 176.600 0.213 0.000 1.050 145 K CA 1.169 57.514 56.287 0.097 0.000 0.938 145 K CB -0.680 31.866 32.500 0.077 0.000 0.718 145 K HN 0.581 nan 8.250 nan 0.000 0.442 146 Y N 1.837 122.146 120.300 0.014 0.000 2.181 146 Y HA -0.162 4.391 4.550 0.005 0.000 0.288 146 Y C 2.507 178.451 175.900 0.074 0.000 1.146 146 Y CA 0.922 59.072 58.100 0.084 0.000 1.164 146 Y CB -0.529 38.005 38.460 0.124 0.000 0.982 146 Y HN 0.091 nan 8.280 nan 0.000 0.515 147 K N 0.535 121.053 120.400 0.197 0.000 2.057 147 K HA -0.245 4.078 4.320 0.005 0.000 0.207 147 K C 2.138 178.782 176.600 0.073 0.000 1.049 147 K CA 1.672 58.020 56.287 0.102 0.000 0.931 147 K CB -0.200 32.337 32.500 0.062 0.000 0.714 147 K HN 0.364 nan 8.250 nan 0.000 0.440 148 E N 0.566 120.808 120.200 0.071 0.000 2.086 148 E HA -0.222 4.131 4.350 0.005 0.000 0.200 148 E C 1.812 178.437 176.600 0.042 0.000 1.012 148 E CA 1.565 57.994 56.400 0.048 0.000 0.812 148 E CB -0.080 29.647 29.700 0.045 0.000 0.743 148 E HN 0.371 nan 8.360 nan 0.000 0.453 149 L N -0.682 120.573 121.223 0.054 0.000 2.478 149 L HA 0.115 4.458 4.340 0.005 0.000 0.223 149 L C 1.527 178.425 176.870 0.047 0.000 1.140 149 L CA 0.400 55.260 54.840 0.034 0.000 0.842 149 L CB -0.075 41.987 42.059 0.005 0.000 0.953 149 L HN 0.431 nan 8.230 nan 0.000 0.452 150 G N 0.509 109.343 108.800 0.057 0.000 2.198 150 G HA2 -0.351 3.612 3.960 0.005 0.000 0.260 150 G HA3 -0.351 3.612 3.960 0.005 0.000 0.260 150 G C 0.061 174.984 174.900 0.038 0.000 1.025 150 G CA -0.021 45.101 45.100 0.036 0.000 0.769 150 G HN 0.250 nan 8.290 nan 0.000 0.507 151 F N 0.588 120.472 119.950 -0.109 0.000 2.410 151 F HA 0.625 5.155 4.527 0.004 0.000 0.348 151 F C 1.002 176.716 175.800 -0.143 0.000 1.106 151 F CA -0.536 57.347 58.000 -0.194 0.000 1.163 151 F CB 1.185 39.937 39.000 -0.414 0.000 1.129 151 F HN 0.036 nan 8.300 nan 0.000 0.516 152 Q N 3.817 122.991 119.800 -1.043 0.000 2.586 152 Q HA 0.369 4.712 4.340 0.005 0.000 0.243 152 Q C 0.478 175.794 176.000 -1.141 0.000 0.846 152 Q CA 0.644 55.963 55.803 -0.807 0.000 0.959 152 Q CB 1.127 29.626 28.738 -0.398 0.000 1.227 152 Q HN 0.852 nan 8.270 nan 0.000 0.611 153 G N 0.000 108.044 108.800 -1.261 0.000 5.446 153 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 153 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 153 G CA 0.000 44.677 45.100 -0.705 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925