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 1mnj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKVGNTILT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.863 174.900 -0.061 0.000 0.946 1 G CA 0.000 45.114 45.100 0.023 0.000 0.502 2 L N 1.405 122.545 121.223 -0.138 0.000 2.352 2 L HA 0.746 5.085 4.340 -0.001 0.000 0.269 2 L C 1.322 178.120 176.870 -0.119 0.000 1.034 2 L CA -0.485 54.158 54.840 -0.328 0.000 0.806 2 L CB 1.810 43.292 42.059 -0.962 0.000 1.244 2 L HN 0.810 nan 8.230 nan 0.000 0.447 3 S N -0.769 114.873 115.700 -0.097 0.000 2.655 3 S HA 0.186 4.655 4.470 -0.001 0.000 0.265 3 S C 0.508 175.164 174.600 0.094 0.000 1.240 3 S CA -0.532 57.676 58.200 0.014 0.000 0.986 3 S CB 0.617 63.812 63.200 -0.007 0.000 0.985 3 S HN 0.585 nan 8.310 nan 0.000 0.562 4 D N 1.211 121.700 120.400 0.148 0.000 2.149 4 D HA 0.017 4.656 4.640 -0.001 0.000 0.198 4 D C 2.092 178.485 176.300 0.154 0.000 0.990 4 D CA 1.640 55.759 54.000 0.199 0.000 0.839 4 D CB -1.064 39.811 40.800 0.125 0.000 0.948 4 D HN 0.750 nan 8.370 nan 0.000 0.460 5 G N 0.683 109.530 108.800 0.078 0.000 2.418 5 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.217 5 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.217 5 G C 1.570 176.488 174.900 0.029 0.000 1.158 5 G CA 0.656 45.784 45.100 0.046 0.000 0.771 5 G HN 0.290 nan 8.290 nan 0.000 0.545 6 E N -0.517 119.666 120.200 -0.028 0.000 2.046 6 E HA -0.095 4.255 4.350 -0.001 0.000 0.190 6 E C 2.203 178.735 176.600 -0.115 0.000 0.982 6 E CA 0.648 56.972 56.400 -0.127 0.000 0.800 6 E CB -0.208 29.341 29.700 -0.252 0.000 0.756 6 E HN 0.683 nan 8.360 nan 0.000 0.449 7 W N 1.092 122.393 121.300 0.001 0.000 2.342 7 W HA -0.215 4.445 4.660 -0.001 0.000 0.297 7 W C 2.601 179.127 176.519 0.013 0.000 1.213 7 W CA 0.516 57.861 57.345 -0.001 0.000 1.251 7 W CB 0.005 29.458 29.460 -0.012 0.000 1.136 7 W HN 0.120 nan 8.180 nan 0.000 0.526 8 Q N 0.331 120.289 119.800 0.263 0.000 2.020 8 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 8 Q C 2.136 178.214 176.000 0.130 0.000 0.982 8 Q CA 1.682 57.584 55.803 0.165 0.000 0.838 8 Q CB -0.917 27.888 28.738 0.111 0.000 0.899 8 Q HN 0.335 nan 8.270 nan 0.000 0.423 9 L N -0.861 120.417 121.223 0.091 0.000 2.083 9 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 9 L C 2.245 179.189 176.870 0.123 0.000 1.083 9 L CA 0.783 55.670 54.840 0.078 0.000 0.752 9 L CB -0.580 41.497 42.059 0.031 0.000 0.899 9 L HN 0.090 nan 8.230 nan 0.000 0.433 10 V N 0.279 120.273 119.914 0.132 0.000 2.255 10 V HA -0.326 3.794 4.120 -0.001 0.000 0.247 10 V C 2.392 178.634 176.094 0.247 0.000 1.051 10 V CA 1.927 64.337 62.300 0.183 0.000 1.018 10 V CB -0.424 31.497 31.823 0.164 0.000 0.641 10 V HN 0.361 nan 8.190 nan 0.000 0.445 11 L N 0.173 121.541 121.223 0.241 0.000 2.131 11 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 11 L C 2.391 179.376 176.870 0.192 0.000 1.092 11 L CA 1.296 56.269 54.840 0.222 0.000 0.759 11 L CB -0.764 41.397 42.059 0.170 0.000 0.903 11 L HN 0.422 nan 8.230 nan 0.000 0.435 12 N N 0.062 118.853 118.700 0.151 0.000 2.106 12 N HA -0.141 4.599 4.740 -0.001 0.000 0.188 12 N C 1.910 177.472 175.510 0.085 0.000 1.029 12 N CA 1.666 54.776 53.050 0.100 0.000 0.848 12 N CB -0.564 37.969 38.487 0.077 0.000 1.007 12 N HN 0.348 nan 8.380 nan 0.000 0.423 13 V N -1.679 118.315 119.914 0.133 0.000 2.548 13 V HA -0.032 4.087 4.120 -0.001 0.000 0.249 13 V C 1.958 178.055 176.094 0.006 0.000 1.055 13 V CA 0.995 63.335 62.300 0.067 0.000 1.065 13 V CB -0.737 31.194 31.823 0.180 0.000 0.681 13 V HN 0.364 nan 8.190 nan 0.000 0.462 14 W N 1.726 122.991 121.300 -0.057 0.000 2.392 14 W HA -0.052 4.608 4.660 -0.001 0.000 0.279 14 W C 2.124 178.571 176.519 -0.120 0.000 1.225 14 W CA 1.650 58.941 57.345 -0.090 0.000 1.233 14 W CB -0.358 29.082 29.460 -0.034 0.000 1.122 14 W HN 0.458 nan 8.180 nan 0.000 0.561 15 G N 0.865 109.648 108.800 -0.028 0.000 2.432 15 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.219 15 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.219 15 G C 1.544 176.289 174.900 -0.258 0.000 1.135 15 G CA 0.710 45.751 45.100 -0.099 0.000 0.767 15 G HN 0.051 nan 8.290 nan 0.000 0.550 16 K N 0.458 120.640 120.400 -0.363 0.000 2.148 16 K HA 0.036 4.356 4.320 -0.001 0.000 0.204 16 K C 2.539 178.762 176.600 -0.627 0.000 1.050 16 K CA 0.525 56.521 56.287 -0.485 0.000 0.942 16 K CB -0.861 31.170 32.500 -0.781 0.000 0.724 16 K HN 0.311 nan 8.250 nan 0.000 0.446 17 V N 1.711 121.059 119.914 -0.943 0.000 2.453 17 V HA -0.169 3.951 4.120 -0.001 0.000 0.247 17 V C 1.987 177.643 176.094 -0.730 0.000 1.048 17 V CA 1.503 63.047 62.300 -1.259 0.000 1.049 17 V CB -0.451 30.300 31.823 -1.787 0.000 0.672 17 V HN 0.353 nan 8.190 nan 0.000 0.457 18 E N 0.504 120.344 120.200 -0.601 0.000 2.265 18 E HA -0.143 4.206 4.350 -0.001 0.000 0.196 18 E C 2.128 178.627 176.600 -0.167 0.000 0.996 18 E CA 1.058 57.288 56.400 -0.285 0.000 0.832 18 E CB -0.234 29.379 29.700 -0.145 0.000 0.756 18 E HN 0.613 nan 8.360 nan 0.000 0.491 19 A N 1.118 123.837 122.820 -0.167 0.000 2.167 19 A HA -0.087 4.233 4.320 -0.001 0.000 0.214 19 A C 0.732 178.296 177.584 -0.033 0.000 1.151 19 A CA 0.819 52.809 52.037 -0.079 0.000 0.735 19 A CB 0.339 19.303 19.000 -0.060 0.000 0.802 19 A HN 0.115 nan 8.150 nan 0.000 0.467 20 D N -1.620 118.761 120.400 -0.032 0.000 3.036 20 D HA 0.206 4.846 4.640 -0.001 0.000 0.244 20 D C 0.567 176.906 176.300 0.066 0.000 1.337 20 D CA -0.201 53.832 54.000 0.054 0.000 0.829 20 D CB -0.004 40.869 40.800 0.122 0.000 1.478 20 D HN -0.147 nan 8.370 nan 0.000 0.570 21 V N 1.298 121.199 119.914 -0.021 0.000 2.295 21 V HA -0.138 3.981 4.120 -0.001 0.000 0.246 21 V C 2.589 178.697 176.094 0.023 0.000 1.049 21 V CA 2.252 64.532 62.300 -0.033 0.000 1.024 21 V CB -0.621 31.188 31.823 -0.024 0.000 0.648 21 V HN 0.557 nan 8.190 nan 0.000 0.447 22 A N 0.386 123.218 122.820 0.020 0.000 1.930 22 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 22 A C 2.383 179.963 177.584 -0.007 0.000 1.175 22 A CA 1.818 53.862 52.037 0.010 0.000 0.627 22 A CB -1.075 17.928 19.000 0.006 0.000 0.815 22 A HN 0.525 nan 8.150 nan 0.000 0.443 23 G N -1.259 107.536 108.800 -0.008 0.000 2.402 23 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.216 23 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.216 23 G C 1.383 176.214 174.900 -0.115 0.000 1.162 23 G CA 1.192 46.248 45.100 -0.074 0.000 0.777 23 G HN 0.665 nan 8.290 nan 0.000 0.539 24 H N 0.246 119.254 119.070 -0.103 0.000 2.389 24 H HA 0.063 4.618 4.556 -0.001 0.000 0.299 24 H C 2.798 178.063 175.328 -0.105 0.000 1.081 24 H CA 1.156 57.131 56.048 -0.121 0.000 1.345 24 H CB -0.352 29.311 29.762 -0.166 0.000 1.393 24 H HN 0.345 nan 8.280 nan 0.000 0.520 25 G N 0.220 109.037 108.800 0.030 0.000 2.491 25 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.218 25 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.218 25 G C 1.585 176.446 174.900 -0.065 0.000 1.180 25 G CA 0.985 46.084 45.100 -0.003 0.000 0.774 25 G HN 0.450 nan 8.290 nan 0.000 0.562 26 Q N 0.048 119.799 119.800 -0.081 0.000 2.020 26 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 26 Q C 2.441 178.350 176.000 -0.150 0.000 0.982 26 Q CA 1.631 57.359 55.803 -0.124 0.000 0.838 26 Q CB -0.254 28.420 28.738 -0.107 0.000 0.899 26 Q HN 0.552 nan 8.270 nan 0.000 0.423 27 E N -0.202 119.915 120.200 -0.139 0.000 2.118 27 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 27 E C 2.152 178.666 176.600 -0.144 0.000 0.992 27 E CA 1.428 57.741 56.400 -0.145 0.000 0.804 27 E CB -0.041 29.561 29.700 -0.163 0.000 0.741 27 E HN 0.268 nan 8.360 nan 0.000 0.458 28 V N 1.575 121.414 119.914 -0.125 0.000 2.358 28 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 28 V C 2.425 178.386 176.094 -0.223 0.000 1.047 28 V CA 1.222 63.453 62.300 -0.115 0.000 1.035 28 V CB -0.364 31.428 31.823 -0.052 0.000 0.658 28 V HN 0.229 nan 8.190 nan 0.000 0.452 29 L N -0.775 120.266 121.223 -0.303 0.000 2.056 29 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 29 L C 2.362 178.795 176.870 -0.728 0.000 1.078 29 L CA 1.674 56.129 54.840 -0.642 0.000 0.749 29 L CB -0.431 41.293 42.059 -0.559 0.000 0.901 29 L HN 0.277 nan 8.230 nan 0.000 0.433 30 I N -0.765 119.594 120.570 -0.351 0.000 2.208 30 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 30 I C 2.791 178.819 176.117 -0.148 0.000 1.097 30 I CA 0.998 62.195 61.300 -0.172 0.000 1.363 30 I CB -0.320 37.611 38.000 -0.115 0.000 1.051 30 I HN 0.243 nan 8.210 nan 0.000 0.413 31 R N 0.238 120.642 120.500 -0.159 0.000 2.075 31 R HA -0.144 4.195 4.340 -0.001 0.000 0.232 31 R C 2.257 178.497 176.300 -0.099 0.000 1.126 31 R CA 1.255 57.292 56.100 -0.105 0.000 0.963 31 R CB -0.978 29.275 30.300 -0.079 0.000 0.858 31 R HN 0.290 nan 8.270 nan 0.000 0.435 32 L N 0.296 121.415 121.223 -0.174 0.000 2.017 32 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 32 L C 1.961 178.829 176.870 -0.003 0.000 1.073 32 L CA 1.763 56.540 54.840 -0.105 0.000 0.745 32 L CB -0.545 41.363 42.059 -0.251 0.000 0.894 32 L HN -0.045 nan 8.230 nan 0.000 0.432 33 F N 0.019 119.953 119.950 -0.026 0.000 2.325 33 F HA -0.058 4.469 4.527 -0.001 0.000 0.299 33 F C 2.376 178.131 175.800 -0.074 0.000 1.090 33 F CA 0.892 58.867 58.000 -0.042 0.000 1.392 33 F CB -0.913 38.047 39.000 -0.067 0.000 1.053 33 F HN 0.106 nan 8.300 nan 0.000 0.521 34 K N -0.363 120.082 120.400 0.075 0.000 2.116 34 K HA 0.021 4.340 4.320 -0.001 0.000 0.203 34 K C 2.392 178.926 176.600 -0.110 0.000 1.052 34 K CA 1.060 57.338 56.287 -0.015 0.000 0.952 34 K CB -0.631 31.848 32.500 -0.036 0.000 0.729 34 K HN 0.314 nan 8.250 nan 0.000 0.446 35 G N 0.142 108.828 108.800 -0.190 0.000 2.453 35 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.215 35 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.215 35 G C 0.484 174.839 174.900 -0.908 0.000 1.147 35 G CA 0.308 45.121 45.100 -0.478 0.000 0.802 35 G HN 0.285 nan 8.290 nan 0.000 0.535 36 H N -0.194 118.742 119.070 -0.224 0.000 2.538 36 H HA 0.194 4.749 4.556 -0.001 0.000 0.239 36 H C -2.072 173.200 175.328 -0.094 0.000 1.401 36 H CA -1.327 54.527 56.048 -0.322 0.000 1.499 36 H CB 1.989 31.314 29.762 -0.728 0.000 1.624 36 H HN 0.113 nan 8.280 nan 0.000 0.524 37 P HA -0.183 nan 4.420 nan 0.000 0.221 37 P C 1.671 179.002 177.300 0.052 0.000 1.145 37 P CA 1.064 64.189 63.100 0.041 0.000 0.795 37 P CB 0.399 32.095 31.700 -0.006 0.000 0.775 38 E N 0.188 120.424 120.200 0.058 0.000 2.338 38 E HA -0.137 4.212 4.350 -0.001 0.000 0.197 38 E C 1.282 177.939 176.600 0.095 0.000 1.007 38 E CA 1.740 58.196 56.400 0.094 0.000 0.849 38 E CB -1.490 28.303 29.700 0.155 0.000 0.774 38 E HN 0.321 nan 8.360 nan 0.000 0.506 39 T N -0.820 113.770 114.554 0.060 0.000 3.023 39 T HA -0.049 4.301 4.350 -0.001 0.000 0.266 39 T C 1.866 176.814 174.700 0.414 0.000 1.093 39 T CA 0.536 62.699 62.100 0.105 0.000 1.129 39 T CB -0.241 68.695 68.868 0.115 0.000 0.899 39 T HN 0.081 nan 8.240 nan 0.000 0.491 40 L N 1.865 123.196 121.223 0.181 0.000 2.079 40 L HA 0.015 4.355 4.340 -0.001 0.000 0.210 40 L C 2.184 179.091 176.870 0.061 0.000 1.081 40 L CA 1.683 56.401 54.840 -0.203 0.000 0.752 40 L CB -1.157 40.677 42.059 -0.376 0.000 0.896 40 L HN 0.292 nan 8.230 nan 0.000 0.433 41 E N -0.872 119.387 120.200 0.098 0.000 2.338 41 E HA -0.146 4.203 4.350 -0.001 0.000 0.197 41 E C 1.560 178.215 176.600 0.093 0.000 1.007 41 E CA 0.597 57.047 56.400 0.084 0.000 0.849 41 E CB 0.084 29.837 29.700 0.088 0.000 0.774 41 E HN 0.382 nan 8.360 nan 0.000 0.506 42 K N -0.106 120.373 120.400 0.132 0.000 2.426 42 K HA 0.047 4.367 4.320 -0.001 0.000 0.193 42 K C -0.296 176.158 176.600 -0.244 0.000 1.028 42 K CA 0.291 56.542 56.287 -0.060 0.000 1.047 42 K CB 0.190 32.624 32.500 -0.110 0.000 0.821 42 K HN 0.082 nan 8.250 nan 0.000 0.513 43 F N 2.441 122.377 119.950 -0.024 0.000 2.308 43 F HA 0.103 4.629 4.527 -0.001 0.000 0.370 43 F C 0.892 176.535 175.800 -0.263 0.000 1.100 43 F CA -1.188 56.701 58.000 -0.185 0.000 1.108 43 F CB 1.080 39.978 39.000 -0.171 0.000 1.293 43 F HN -0.020 nan 8.300 nan 0.000 0.478 44 D N 0.717 121.062 120.400 -0.092 0.000 2.234 44 D HA -0.124 4.515 4.640 -0.001 0.000 0.205 44 D C 1.417 177.649 176.300 -0.113 0.000 0.962 44 D CA 0.848 54.809 54.000 -0.064 0.000 0.855 44 D CB -0.076 40.706 40.800 -0.030 0.000 0.951 44 D HN 0.163 nan 8.370 nan 0.000 0.500 45 K N -0.075 120.143 120.400 -0.303 0.000 2.442 45 K HA -0.068 4.252 4.320 -0.001 0.000 0.199 45 K C 0.141 176.715 176.600 -0.043 0.000 1.044 45 K CA 0.569 56.711 56.287 -0.241 0.000 0.941 45 K CB -0.235 32.062 32.500 -0.338 0.000 0.759 45 K HN 0.376 nan 8.250 nan 0.000 0.472 46 F N 0.357 120.380 119.950 0.121 0.000 2.815 46 F HA 0.237 4.763 4.527 -0.001 0.000 0.323 46 F C 1.186 176.979 175.800 -0.011 0.000 1.151 46 F CA -1.129 56.896 58.000 0.042 0.000 1.191 46 F CB -0.129 38.825 39.000 -0.077 0.000 1.069 46 F HN -0.103 nan 8.300 nan 0.000 0.514 47 K N -0.793 119.672 120.400 0.108 0.000 2.283 47 K HA -0.099 4.220 4.320 -0.001 0.000 0.202 47 K C 0.577 177.100 176.600 -0.128 0.000 1.048 47 K CA 1.579 57.837 56.287 -0.048 0.000 0.948 47 K CB -0.537 31.895 32.500 -0.113 0.000 0.742 47 K HN 0.335 nan 8.250 nan 0.000 0.458 48 H N 0.803 119.894 119.070 0.035 0.000 2.547 48 H HA 0.212 4.767 4.556 -0.001 0.000 0.266 48 H C -0.022 175.319 175.328 0.021 0.000 0.988 48 H CA 0.014 56.078 56.048 0.027 0.000 1.147 48 H CB -0.024 29.758 29.762 0.034 0.000 1.365 48 H HN 0.012 nan 8.280 nan 0.000 0.589 49 L N 0.912 122.200 121.223 0.108 0.000 2.313 49 L HA 0.158 4.498 4.340 -0.001 0.000 0.282 49 L C 1.041 177.912 176.870 0.002 0.000 1.092 49 L CA 0.056 54.924 54.840 0.047 0.000 0.831 49 L CB 1.356 43.426 42.059 0.019 0.000 1.159 49 L HN 0.113 nan 8.230 nan 0.000 0.442 50 K N 0.973 121.378 120.400 0.008 0.000 2.354 50 K HA 0.117 4.437 4.320 -0.001 0.000 0.194 50 K C 0.228 176.821 176.600 -0.012 0.000 1.045 50 K CA 0.162 56.447 56.287 -0.004 0.000 1.026 50 K CB 0.611 33.115 32.500 0.007 0.000 0.866 50 K HN 0.791 nan 8.250 nan 0.000 0.530 51 S N -1.417 114.275 115.700 -0.014 0.000 2.671 51 S HA 0.153 4.622 4.470 -0.001 0.000 0.277 51 S C 0.558 175.145 174.600 -0.021 0.000 1.165 51 S CA -0.942 57.248 58.200 -0.017 0.000 0.822 51 S CB 1.679 64.870 63.200 -0.014 0.000 1.150 51 S HN 0.131 nan 8.310 nan 0.000 0.479 52 E N 0.574 120.761 120.200 -0.022 0.000 2.110 52 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 52 E C 0.835 177.414 176.600 -0.035 0.000 0.988 52 E CA 1.901 58.284 56.400 -0.028 0.000 0.804 52 E CB -0.252 29.430 29.700 -0.030 0.000 0.745 52 E HN 0.636 nan 8.360 nan 0.000 0.458 53 D N 0.432 120.814 120.400 -0.030 0.000 2.144 53 D HA -0.145 4.494 4.640 -0.001 0.000 0.200 53 D C 1.667 177.948 176.300 -0.031 0.000 0.978 53 D CA 1.046 55.028 54.000 -0.031 0.000 0.833 53 D CB -0.058 40.727 40.800 -0.025 0.000 0.961 53 D HN 0.429 nan 8.370 nan 0.000 0.470 54 E N 0.334 120.518 120.200 -0.026 0.000 2.106 54 E HA -0.080 4.270 4.350 -0.001 0.000 0.192 54 E C 2.213 178.785 176.600 -0.046 0.000 0.984 54 E CA 0.522 56.907 56.400 -0.024 0.000 0.806 54 E CB -0.033 29.661 29.700 -0.010 0.000 0.750 54 E HN 0.254 nan 8.360 nan 0.000 0.458 55 M N 0.693 120.257 119.600 -0.061 0.000 2.117 55 M HA -0.169 4.311 4.480 -0.001 0.000 0.262 55 M C 2.138 178.376 176.300 -0.105 0.000 1.065 55 M CA 1.466 56.706 55.300 -0.100 0.000 1.114 55 M CB -0.081 32.480 32.600 -0.066 0.000 1.361 55 M HN -0.091 nan 8.290 nan 0.000 0.408 56 K N -0.173 120.181 120.400 -0.076 0.000 2.283 56 K HA -0.058 4.262 4.320 -0.001 0.000 0.202 56 K C 1.785 178.347 176.600 -0.064 0.000 1.048 56 K CA 1.209 57.453 56.287 -0.073 0.000 0.948 56 K CB -0.048 32.415 32.500 -0.060 0.000 0.742 56 K HN 0.312 nan 8.250 nan 0.000 0.458 57 A N 0.526 123.313 122.820 -0.054 0.000 2.115 57 A HA 0.034 4.354 4.320 -0.001 0.000 0.211 57 A C 1.024 178.585 177.584 -0.039 0.000 1.169 57 A CA -0.046 51.968 52.037 -0.039 0.000 0.787 57 A CB 0.222 19.205 19.000 -0.027 0.000 0.858 57 A HN 0.139 nan 8.150 nan 0.000 0.474 58 S N 0.758 116.423 115.700 -0.058 0.000 2.515 58 S HA 0.041 4.511 4.470 -0.001 0.000 0.285 58 S C 1.211 175.787 174.600 -0.041 0.000 1.265 58 S CA 0.405 58.575 58.200 -0.051 0.000 1.079 58 S CB 0.405 63.542 63.200 -0.106 0.000 0.877 58 S HN 0.628 nan 8.310 nan 0.000 0.493 59 E N 3.463 123.665 120.200 0.003 0.000 2.112 59 E HA -0.144 4.206 4.350 -0.001 0.000 0.190 59 E C 0.662 177.291 176.600 0.049 0.000 0.979 59 E CA 0.996 57.406 56.400 0.017 0.000 0.814 59 E CB -0.247 29.467 29.700 0.024 0.000 0.762 59 E HN 0.639 nan 8.360 nan 0.000 0.460 60 D N 1.139 121.603 120.400 0.106 0.000 2.144 60 D HA -0.144 4.495 4.640 -0.001 0.000 0.199 60 D C 2.063 178.498 176.300 0.224 0.000 0.984 60 D CA 0.786 54.919 54.000 0.223 0.000 0.834 60 D CB -0.203 40.811 40.800 0.357 0.000 0.955 60 D HN 0.223 nan 8.370 nan 0.000 0.465 61 L N 0.767 121.954 121.223 -0.059 0.000 1.994 61 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 61 L C 2.274 179.075 176.870 -0.115 0.000 1.071 61 L CA 1.587 56.190 54.840 -0.396 0.000 0.745 61 L CB -0.123 41.550 42.059 -0.643 0.000 0.892 61 L HN -0.107 nan 8.230 nan 0.000 0.431 62 K N -0.254 120.103 120.400 -0.073 0.000 2.063 62 K HA -0.233 4.087 4.320 -0.001 0.000 0.208 62 K C 2.086 178.699 176.600 0.020 0.000 1.048 62 K CA 1.740 58.007 56.287 -0.034 0.000 0.928 62 K CB 0.011 32.495 32.500 -0.027 0.000 0.713 62 K HN 0.325 nan 8.250 nan 0.000 0.442 63 K N -0.038 120.397 120.400 0.060 0.000 2.057 63 K HA -0.074 4.246 4.320 -0.001 0.000 0.206 63 K C 2.030 178.703 176.600 0.120 0.000 1.050 63 K CA 1.306 57.644 56.287 0.086 0.000 0.935 63 K CB 0.002 32.562 32.500 0.101 0.000 0.715 63 K HN -0.008 nan 8.250 nan 0.000 0.439 64 V N 1.137 121.158 119.914 0.179 0.000 2.358 64 V HA -0.160 3.959 4.120 -0.001 0.000 0.246 64 V C 2.433 178.622 176.094 0.159 0.000 1.047 64 V CA 2.163 64.602 62.300 0.232 0.000 1.035 64 V CB -1.006 31.073 31.823 0.427 0.000 0.658 64 V HN 0.485 nan 8.190 nan 0.000 0.452 65 G N 0.075 108.926 108.800 0.085 0.000 2.442 65 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.219 65 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.219 65 G C 1.519 176.457 174.900 0.063 0.000 1.141 65 G CA 1.033 46.157 45.100 0.040 0.000 0.763 65 G HN 0.534 nan 8.290 nan 0.000 0.554 66 N N 0.182 118.919 118.700 0.062 0.000 2.084 66 N HA -0.134 4.605 4.740 -0.001 0.000 0.190 66 N C 2.156 177.716 175.510 0.084 0.000 1.030 66 N CA 1.887 54.975 53.050 0.063 0.000 0.849 66 N CB -0.267 38.251 38.487 0.053 0.000 1.012 66 N HN 0.227 nan 8.380 nan 0.000 0.423 67 T N 1.828 116.440 114.554 0.098 0.000 2.708 67 T HA -0.056 4.293 4.350 -0.001 0.000 0.266 67 T C 2.089 176.856 174.700 0.111 0.000 1.037 67 T CA 1.132 63.295 62.100 0.106 0.000 1.146 67 T CB -0.135 68.806 68.868 0.122 0.000 0.865 67 T HN 0.221 nan 8.240 nan 0.000 0.435 68 I N 0.758 121.403 120.570 0.125 0.000 2.142 68 I HA -0.148 4.021 4.170 -0.001 0.000 0.240 68 I C 2.320 178.498 176.117 0.101 0.000 1.078 68 I CA 1.359 62.731 61.300 0.120 0.000 1.343 68 I CB -0.410 37.678 38.000 0.148 0.000 1.046 68 I HN 0.196 nan 8.210 nan 0.000 0.405 69 L N -0.159 121.139 121.223 0.124 0.000 2.141 69 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 69 L C 2.621 179.630 176.870 0.232 0.000 1.094 69 L CA 1.267 56.231 54.840 0.206 0.000 0.763 69 L CB -1.073 41.102 42.059 0.194 0.000 0.908 69 L HN 0.297 nan 8.230 nan 0.000 0.437 70 T N 0.397 115.042 114.554 0.152 0.000 2.652 70 T HA -0.201 4.149 4.350 -0.001 0.000 0.267 70 T C 2.067 176.820 174.700 0.089 0.000 1.039 70 T CA 1.567 63.745 62.100 0.130 0.000 1.153 70 T CB -0.218 68.706 68.868 0.093 0.000 0.863 70 T HN 0.454 nan 8.240 nan 0.000 0.428 71 A N 1.176 124.029 122.820 0.056 0.000 1.877 71 A HA -0.005 4.315 4.320 -0.001 0.000 0.216 71 A C 2.262 179.801 177.584 -0.076 0.000 1.186 71 A CA 1.327 53.370 52.037 0.010 0.000 0.620 71 A CB -0.895 18.120 19.000 0.025 0.000 0.822 71 A HN 0.386 nan 8.150 nan 0.000 0.443 72 L N 0.276 121.421 121.223 -0.131 0.000 1.989 72 L HA -0.092 4.247 4.340 -0.001 0.000 0.211 72 L C 2.458 179.061 176.870 -0.444 0.000 1.071 72 L CA 2.491 57.124 54.840 -0.345 0.000 0.749 72 L CB -1.180 40.684 42.059 -0.326 0.000 0.890 72 L HN 0.326 nan 8.230 nan 0.000 0.431 73 G N -1.286 107.325 108.800 -0.316 0.000 2.469 73 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.219 73 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.219 73 G C 1.507 176.259 174.900 -0.246 0.000 1.150 73 G CA 0.719 45.583 45.100 -0.392 0.000 0.763 73 G HN 0.628 nan 8.290 nan 0.000 0.561 74 G N 0.843 109.574 108.800 -0.114 0.000 2.404 74 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.215 74 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.215 74 G C 1.782 176.625 174.900 -0.095 0.000 1.174 74 G CA 0.770 45.830 45.100 -0.067 0.000 0.780 74 G HN 0.440 nan 8.290 nan 0.000 0.537 75 I N 0.344 120.835 120.570 -0.132 0.000 2.179 75 I HA -0.110 4.060 4.170 -0.001 0.000 0.242 75 I C 2.730 178.788 176.117 -0.098 0.000 1.088 75 I CA 0.622 61.867 61.300 -0.092 0.000 1.357 75 I CB -0.174 37.727 38.000 -0.165 0.000 1.051 75 I HN 0.114 nan 8.210 nan 0.000 0.409 76 L N 0.475 121.562 121.223 -0.226 0.000 2.042 76 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 76 L C 2.423 179.159 176.870 -0.223 0.000 1.076 76 L CA 1.604 56.320 54.840 -0.207 0.000 0.749 76 L CB -0.565 41.211 42.059 -0.472 0.000 0.893 76 L HN 0.236 nan 8.230 nan 0.000 0.432 77 K N -0.382 119.894 120.400 -0.208 0.000 2.362 77 K HA -0.116 4.203 4.320 -0.001 0.000 0.200 77 K C 1.890 178.359 176.600 -0.219 0.000 1.046 77 K CA 0.580 56.764 56.287 -0.172 0.000 0.952 77 K CB 0.091 32.536 32.500 -0.092 0.000 0.753 77 K HN 0.148 nan 8.250 nan 0.000 0.466 78 K N 0.950 121.228 120.400 -0.203 0.000 2.288 78 K HA -0.026 4.294 4.320 -0.001 0.000 0.201 78 K C 0.127 176.468 176.600 -0.431 0.000 1.048 78 K CA 0.540 56.714 56.287 -0.188 0.000 0.956 78 K CB -0.028 32.437 32.500 -0.058 0.000 0.746 78 K HN 0.086 nan 8.250 nan 0.000 0.461 79 K N -0.089 119.822 120.400 -0.814 0.000 3.393 79 K HA -0.228 4.091 4.320 -0.001 0.000 0.272 79 K C 0.633 176.539 176.600 -1.158 0.000 1.004 79 K CA 0.195 55.377 56.287 -1.841 0.000 0.764 79 K CB -1.977 29.542 32.500 -1.636 0.000 1.373 79 K HN 0.505 nan 8.250 nan 0.000 0.458 80 G N -0.285 108.179 108.800 -0.560 0.000 2.253 80 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.251 80 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.251 80 G C -0.019 174.370 174.900 -0.852 0.000 0.998 80 G CA 0.564 45.389 45.100 -0.460 0.000 0.621 80 G HN 0.679 nan 8.290 nan 0.000 0.524 81 H N 0.935 119.741 119.070 -0.439 0.000 2.557 81 H HA 0.403 4.958 4.556 -0.001 0.000 0.236 81 H C 1.213 176.412 175.328 -0.216 0.000 1.676 81 H CA 0.169 56.029 56.048 -0.313 0.000 1.197 81 H CB -0.324 29.322 29.762 -0.193 0.000 1.604 81 H HN 0.753 nan 8.280 nan 0.000 0.509 82 H N -1.027 118.068 119.070 0.042 0.000 2.469 82 H HA 0.142 4.698 4.556 -0.001 0.000 0.286 82 H C 0.908 176.263 175.328 0.046 0.000 1.106 82 H CA -0.145 55.922 56.048 0.031 0.000 1.055 82 H CB 0.581 30.359 29.762 0.027 0.000 1.618 82 H HN 0.284 nan 8.280 nan 0.000 0.559 83 E N 2.594 122.912 120.200 0.197 0.000 2.065 83 E HA -0.193 4.156 4.350 -0.001 0.000 0.201 83 E C 2.387 179.060 176.600 0.123 0.000 1.016 83 E CA 2.163 58.660 56.400 0.161 0.000 0.818 83 E CB -0.267 29.483 29.700 0.084 0.000 0.749 83 E HN 0.617 nan 8.360 nan 0.000 0.453 84 A N 0.083 122.960 122.820 0.095 0.000 1.930 84 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 84 A C 1.973 179.603 177.584 0.076 0.000 1.175 84 A CA 1.830 53.909 52.037 0.070 0.000 0.627 84 A CB -0.464 18.567 19.000 0.052 0.000 0.815 84 A HN 0.208 nan 8.150 nan 0.000 0.443 85 E N -0.734 119.522 120.200 0.094 0.000 2.170 85 E HA 0.024 4.374 4.350 -0.001 0.000 0.191 85 E C 1.723 178.369 176.600 0.078 0.000 0.981 85 E CA 0.312 56.759 56.400 0.078 0.000 0.830 85 E CB -0.245 29.497 29.700 0.069 0.000 0.775 85 E HN 0.416 nan 8.360 nan 0.000 0.470 86 L N 0.530 121.808 121.223 0.092 0.000 2.056 86 L HA -0.111 4.228 4.340 -0.001 0.000 0.207 86 L C 2.016 178.924 176.870 0.064 0.000 1.078 86 L CA 1.689 56.566 54.840 0.062 0.000 0.749 86 L CB -0.838 41.256 42.059 0.058 0.000 0.901 86 L HN 0.129 nan 8.230 nan 0.000 0.433 87 T N 0.425 115.024 114.554 0.075 0.000 2.635 87 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 87 T C -0.493 174.254 174.700 0.078 0.000 1.040 87 T CA 2.098 64.242 62.100 0.074 0.000 1.156 87 T CB -1.199 67.709 68.868 0.066 0.000 0.863 87 T HN 0.274 nan 8.240 nan 0.000 0.430 88 P HA 0.004 nan 4.420 nan 0.000 0.218 88 P C 1.571 178.939 177.300 0.114 0.000 1.148 88 P CA 0.640 63.791 63.100 0.084 0.000 0.822 88 P CB -0.152 31.594 31.700 0.077 0.000 0.784 89 L N -0.667 120.619 121.223 0.105 0.000 2.072 89 L HA -0.021 4.319 4.340 -0.001 0.000 0.205 89 L C 2.384 179.338 176.870 0.140 0.000 1.079 89 L CA 1.713 56.611 54.840 0.097 0.000 0.752 89 L CB -1.242 40.828 42.059 0.017 0.000 0.906 89 L HN -0.117 nan 8.230 nan 0.000 0.436 90 A N -1.371 121.529 122.820 0.133 0.000 1.897 90 A HA -0.202 4.118 4.320 -0.001 0.000 0.215 90 A C 2.141 179.801 177.584 0.126 0.000 1.181 90 A CA 1.422 53.596 52.037 0.228 0.000 0.620 90 A CB -0.446 18.686 19.000 0.220 0.000 0.821 90 A HN 0.549 nan 8.150 nan 0.000 0.443 91 Q N 0.178 120.034 119.800 0.094 0.000 1.975 91 Q HA -0.197 4.142 4.340 -0.001 0.000 0.205 91 Q C 2.558 178.558 176.000 -0.001 0.000 0.990 91 Q CA 2.421 58.249 55.803 0.041 0.000 0.845 91 Q CB -0.381 28.387 28.738 0.050 0.000 0.913 91 Q HN 0.822 nan 8.270 nan 0.000 0.420 92 S N -0.054 115.693 115.700 0.078 0.000 2.382 92 S HA -0.216 4.253 4.470 -0.001 0.000 0.228 92 S C 1.635 176.242 174.600 0.013 0.000 1.027 92 S CA 1.541 59.759 58.200 0.029 0.000 0.991 92 S CB -0.408 62.901 63.200 0.183 0.000 0.823 92 S HN 0.403 nan 8.310 nan 0.000 0.469 93 H N 1.355 120.464 119.070 0.065 0.000 2.470 93 H HA 0.463 5.019 4.556 -0.001 0.000 0.289 93 H C 2.383 177.622 175.328 -0.147 0.000 1.033 93 H CA 0.907 57.019 56.048 0.108 0.000 1.331 93 H CB -0.509 29.389 29.762 0.227 0.000 1.414 93 H HN 0.584 nan 8.280 nan 0.000 0.545 94 A N -0.066 122.554 122.820 -0.333 0.000 1.843 94 A HA -0.123 4.197 4.320 -0.001 0.000 0.213 94 A C 2.422 179.433 177.584 -0.954 0.000 1.202 94 A CA 1.962 53.415 52.037 -0.973 0.000 0.607 94 A CB -0.870 17.349 19.000 -1.303 0.000 0.847 94 A HN 0.513 nan 8.150 nan 0.000 0.445 95 T N -3.063 111.083 114.554 -0.679 0.000 3.057 95 T HA 0.106 4.456 4.350 -0.001 0.000 0.254 95 T C 1.569 176.070 174.700 -0.331 0.000 1.094 95 T CA 1.458 63.263 62.100 -0.492 0.000 1.088 95 T CB 0.111 68.856 68.868 -0.206 0.000 0.934 95 T HN 0.464 nan 8.240 nan 0.000 0.497 96 K N -0.402 119.777 120.400 -0.369 0.000 2.353 96 K HA 0.176 4.495 4.320 -0.001 0.000 0.206 96 K C 2.047 178.378 176.600 -0.449 0.000 1.191 96 K CA 0.032 56.064 56.287 -0.424 0.000 0.897 96 K CB 0.142 32.321 32.500 -0.535 0.000 1.283 96 K HN 0.261 nan 8.250 nan 0.000 0.477 97 H N 1.971 120.877 119.070 -0.274 0.000 2.551 97 H HA 0.172 4.727 4.556 -0.001 0.000 0.266 97 H C -0.298 174.890 175.328 -0.233 0.000 0.964 97 H CA 0.617 56.485 56.048 -0.300 0.000 1.180 97 H CB 0.341 29.813 29.762 -0.483 0.000 1.408 97 H HN 0.125 nan 8.280 nan 0.000 0.563 98 K N 0.940 121.250 120.400 -0.150 0.000 3.689 98 K HA -0.146 4.174 4.320 -0.001 0.000 0.276 98 K C -0.497 176.044 176.600 -0.100 0.000 0.932 98 K CA 0.355 56.533 56.287 -0.180 0.000 0.758 98 K CB -1.600 30.801 32.500 -0.164 0.000 1.500 98 K HN 0.265 nan 8.250 nan 0.000 0.448 99 I N 1.785 122.350 120.570 -0.008 0.000 2.325 99 I HA 0.195 4.364 4.170 -0.001 0.000 0.291 99 I C -1.636 174.498 176.117 0.028 0.000 1.019 99 I CA -2.603 58.726 61.300 0.048 0.000 1.302 99 I CB 0.524 38.656 38.000 0.220 0.000 1.401 99 I HN -0.027 nan 8.210 nan 0.000 0.485 100 P HA 0.061 nan 4.420 nan 0.000 0.269 100 P C 1.267 178.474 177.300 -0.154 0.000 1.209 100 P CA -0.188 62.779 63.100 -0.220 0.000 0.776 100 P CB 0.963 32.341 31.700 -0.537 0.000 0.876 101 V N 2.660 122.487 119.914 -0.145 0.000 2.469 101 V HA -0.306 3.814 4.120 -0.001 0.000 0.251 101 V C 2.071 178.025 176.094 -0.233 0.000 1.064 101 V CA 2.466 64.606 62.300 -0.267 0.000 1.066 101 V CB -1.343 30.288 31.823 -0.320 0.000 0.667 101 V HN 0.675 nan 8.190 nan 0.000 0.461 102 K N -0.838 119.413 120.400 -0.249 0.000 2.280 102 K HA -0.160 4.159 4.320 -0.001 0.000 0.202 102 K C 1.883 178.142 176.600 -0.568 0.000 1.047 102 K CA 1.644 57.706 56.287 -0.375 0.000 0.942 102 K CB -0.579 31.712 32.500 -0.349 0.000 0.739 102 K HN 0.382 nan 8.250 nan 0.000 0.457 103 Y N 1.155 121.168 120.300 -0.478 0.000 2.439 103 Y HA 0.111 4.660 4.550 -0.001 0.000 0.292 103 Y C 1.772 177.561 175.900 -0.185 0.000 1.130 103 Y CA -0.159 57.733 58.100 -0.348 0.000 1.254 103 Y CB -0.378 38.080 38.460 -0.003 0.000 1.000 103 Y HN -0.031 nan 8.280 nan 0.000 0.554 104 L N -0.484 120.733 121.223 -0.011 0.000 2.141 104 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 104 L C 1.976 178.848 176.870 0.004 0.000 1.094 104 L CA 1.269 56.132 54.840 0.038 0.000 0.763 104 L CB -0.337 41.692 42.059 -0.049 0.000 0.908 104 L HN 0.192 nan 8.230 nan 0.000 0.437 105 E N -0.345 119.770 120.200 -0.142 0.000 2.107 105 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 105 E C 2.054 178.643 176.600 -0.018 0.000 0.982 105 E CA 0.930 57.269 56.400 -0.103 0.000 0.809 105 E CB -0.051 29.555 29.700 -0.157 0.000 0.756 105 E HN 0.316 nan 8.360 nan 0.000 0.459 106 F N 0.775 120.689 119.950 -0.061 0.000 2.186 106 F HA -0.067 4.460 4.527 -0.001 0.000 0.299 106 F C 2.173 177.954 175.800 -0.031 0.000 1.090 106 F CA 0.377 58.261 58.000 -0.192 0.000 1.307 106 F CB -0.575 38.116 39.000 -0.514 0.000 1.019 106 F HN 0.014 nan 8.300 nan 0.000 0.489 107 I N -0.873 119.814 120.570 0.195 0.000 2.315 107 I HA -0.270 3.899 4.170 -0.001 0.000 0.248 107 I C 2.281 178.472 176.117 0.122 0.000 1.117 107 I CA 0.916 62.305 61.300 0.149 0.000 1.404 107 I CB -0.190 37.903 38.000 0.156 0.000 1.071 107 I HN 0.010 nan 8.210 nan 0.000 0.419 108 S N 0.600 116.375 115.700 0.124 0.000 2.359 108 S HA -0.290 4.179 4.470 -0.001 0.000 0.224 108 S C 1.789 176.462 174.600 0.121 0.000 1.035 108 S CA 1.972 60.240 58.200 0.113 0.000 1.018 108 S CB -0.406 62.864 63.200 0.116 0.000 0.876 108 S HN 0.642 nan 8.310 nan 0.000 0.448 109 E N 1.739 122.023 120.200 0.141 0.000 2.110 109 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 109 E C 2.061 178.737 176.600 0.126 0.000 0.988 109 E CA 1.111 57.599 56.400 0.148 0.000 0.804 109 E CB -0.374 29.438 29.700 0.187 0.000 0.745 109 E HN 0.447 nan 8.360 nan 0.000 0.458 110 A N 1.272 124.162 122.820 0.117 0.000 1.902 110 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 110 A C 2.235 179.844 177.584 0.042 0.000 1.181 110 A CA 1.373 53.449 52.037 0.065 0.000 0.623 110 A CB -0.630 18.395 19.000 0.043 0.000 0.818 110 A HN 0.354 nan 8.150 nan 0.000 0.443 111 I N -0.261 120.346 120.570 0.062 0.000 2.163 111 I HA -0.289 3.881 4.170 -0.001 0.000 0.243 111 I C 2.306 178.444 176.117 0.035 0.000 1.085 111 I CA 1.500 62.837 61.300 0.061 0.000 1.347 111 I CB -0.286 37.776 38.000 0.102 0.000 1.044 111 I HN 0.314 nan 8.210 nan 0.000 0.408 112 I N 0.054 120.674 120.570 0.083 0.000 2.226 112 I HA -0.333 3.837 4.170 -0.001 0.000 0.245 112 I C 2.565 178.727 176.117 0.076 0.000 1.100 112 I CA 1.471 62.842 61.300 0.119 0.000 1.374 112 I CB -0.399 37.739 38.000 0.231 0.000 1.057 112 I HN 0.312 nan 8.210 nan 0.000 0.413 113 Q N -0.012 119.826 119.800 0.064 0.000 2.084 113 Q HA -0.168 4.172 4.340 -0.001 0.000 0.202 113 Q C 2.404 178.389 176.000 -0.024 0.000 0.978 113 Q CA 1.576 57.401 55.803 0.035 0.000 0.844 113 Q CB -0.125 28.630 28.738 0.027 0.000 0.898 113 Q HN 0.387 nan 8.270 nan 0.000 0.426 114 V N 0.974 120.858 119.914 -0.049 0.000 2.358 114 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 114 V C 2.171 178.183 176.094 -0.137 0.000 1.047 114 V CA 1.397 63.642 62.300 -0.092 0.000 1.035 114 V CB -0.517 31.265 31.823 -0.069 0.000 0.658 114 V HN 0.357 nan 8.190 nan 0.000 0.452 115 L N -0.265 120.837 121.223 -0.201 0.000 2.017 115 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 115 L C 2.695 179.350 176.870 -0.358 0.000 1.073 115 L CA 2.026 56.627 54.840 -0.399 0.000 0.745 115 L CB -0.606 40.864 42.059 -0.981 0.000 0.894 115 L HN 0.386 nan 8.230 nan 0.000 0.432 116 Q N 0.198 119.876 119.800 -0.202 0.000 2.030 116 Q HA -0.180 4.159 4.340 -0.001 0.000 0.204 116 Q C 2.225 178.242 176.000 0.027 0.000 0.986 116 Q CA 2.520 58.404 55.803 0.136 0.000 0.843 116 Q CB -0.213 28.655 28.738 0.216 0.000 0.904 116 Q HN 0.356 nan 8.270 nan 0.000 0.420 117 S N 0.259 115.930 115.700 -0.049 0.000 2.356 117 S HA -0.133 4.336 4.470 -0.001 0.000 0.223 117 S C 1.747 176.250 174.600 -0.163 0.000 1.032 117 S CA 1.659 59.808 58.200 -0.086 0.000 1.005 117 S CB -0.209 62.924 63.200 -0.113 0.000 0.867 117 S HN 0.412 nan 8.310 nan 0.000 0.449 118 K N -0.026 120.196 120.400 -0.296 0.000 2.211 118 K HA 0.078 4.397 4.320 -0.001 0.000 0.201 118 K C 0.164 176.379 176.600 -0.643 0.000 1.052 118 K CA 0.717 56.678 56.287 -0.543 0.000 0.973 118 K CB 0.109 32.132 32.500 -0.795 0.000 0.766 118 K HN 0.392 nan 8.250 nan 0.000 0.466 119 H N 0.275 119.332 119.070 -0.022 0.000 2.471 119 H HA 0.158 4.714 4.556 -0.001 0.000 0.234 119 H C -2.083 173.296 175.328 0.085 0.000 1.388 119 H CA -1.797 54.263 56.048 0.020 0.000 1.198 119 H CB 0.685 30.447 29.762 -0.000 0.000 1.714 119 H HN 0.070 nan 8.280 nan 0.000 0.536 120 P HA -0.116 nan 4.420 nan 0.000 0.216 120 P C 1.800 179.191 177.300 0.152 0.000 1.153 120 P CA 1.237 64.433 63.100 0.162 0.000 0.848 120 P CB 0.045 31.798 31.700 0.089 0.000 0.787 121 G N 0.089 108.959 108.800 0.117 0.000 2.448 121 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.219 121 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.219 121 G C 1.174 176.141 174.900 0.112 0.000 1.127 121 G CA 0.679 45.834 45.100 0.092 0.000 0.766 121 G HN 0.248 nan 8.290 nan 0.000 0.552 122 D N -1.058 119.439 120.400 0.161 0.000 2.369 122 D HA 0.092 4.732 4.640 -0.001 0.000 0.211 122 D C -0.339 176.113 176.300 0.253 0.000 1.077 122 D CA -0.251 53.842 54.000 0.155 0.000 0.842 122 D CB 0.460 41.327 40.800 0.111 0.000 0.947 122 D HN 0.253 nan 8.370 nan 0.000 0.509 123 F N 1.845 121.832 119.950 0.061 0.000 2.532 123 F HA 0.409 4.936 4.527 -0.001 0.000 0.313 123 F C 0.807 176.631 175.800 0.039 0.000 1.301 123 F CA -0.876 57.158 58.000 0.057 0.000 1.154 123 F CB 0.347 39.401 39.000 0.089 0.000 1.335 123 F HN -0.254 nan 8.300 nan 0.000 0.542 124 G N 0.730 109.484 108.800 -0.076 0.000 2.553 124 G HA2 0.353 4.312 3.960 -0.001 0.000 0.278 124 G HA3 0.353 4.312 3.960 -0.001 0.000 0.278 124 G C 1.082 175.847 174.900 -0.226 0.000 1.349 124 G CA -0.039 44.993 45.100 -0.113 0.000 1.037 124 G HN 0.577 nan 8.290 nan 0.000 0.508 125 A N -0.652 122.080 122.820 -0.147 0.000 1.892 125 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 125 A C 2.060 179.547 177.584 -0.161 0.000 1.188 125 A CA 2.462 54.415 52.037 -0.141 0.000 0.631 125 A CB -0.628 18.323 19.000 -0.082 0.000 0.822 125 A HN 0.557 nan 8.150 nan 0.000 0.447 126 D N -0.254 120.067 120.400 -0.131 0.000 2.078 126 D HA -0.051 4.589 4.640 -0.001 0.000 0.193 126 D C 2.350 178.564 176.300 -0.143 0.000 0.990 126 D CA 1.807 55.739 54.000 -0.112 0.000 0.827 126 D CB -0.602 40.157 40.800 -0.068 0.000 0.975 126 D HN 0.384 nan 8.370 nan 0.000 0.451 127 A N 0.612 123.334 122.820 -0.163 0.000 1.940 127 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 127 A C 2.138 179.506 177.584 -0.360 0.000 1.176 127 A CA 1.772 53.718 52.037 -0.151 0.000 0.631 127 A CB -0.675 18.307 19.000 -0.031 0.000 0.814 127 A HN 0.267 nan 8.150 nan 0.000 0.446 128 Q N -0.855 118.541 119.800 -0.674 0.000 2.020 128 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 128 Q C 2.295 178.144 176.000 -0.252 0.000 0.982 128 Q CA 1.499 56.884 55.803 -0.698 0.000 0.838 128 Q CB -0.539 27.864 28.738 -0.558 0.000 0.899 128 Q HN 0.668 nan 8.270 nan 0.000 0.423 129 G N 0.463 109.150 108.800 -0.188 0.000 2.418 129 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.217 129 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.217 129 G C 1.489 176.324 174.900 -0.108 0.000 1.158 129 G CA 0.900 45.930 45.100 -0.115 0.000 0.771 129 G HN 0.427 nan 8.290 nan 0.000 0.545 130 A N 0.362 123.111 122.820 -0.119 0.000 1.883 130 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 130 A C 2.349 179.864 177.584 -0.115 0.000 1.186 130 A CA 2.352 54.304 52.037 -0.141 0.000 0.624 130 A CB -0.417 18.512 19.000 -0.119 0.000 0.822 130 A HN 0.391 nan 8.150 nan 0.000 0.444 131 M N 0.561 120.157 119.600 -0.007 0.000 2.117 131 M HA -0.114 4.365 4.480 -0.001 0.000 0.262 131 M C 2.152 178.486 176.300 0.057 0.000 1.065 131 M CA 2.335 57.691 55.300 0.094 0.000 1.114 131 M CB -0.497 32.306 32.600 0.339 0.000 1.361 131 M HN 0.367 nan 8.290 nan 0.000 0.408 132 S N 0.103 115.827 115.700 0.039 0.000 2.368 132 S HA -0.141 4.328 4.470 -0.001 0.000 0.225 132 S C 1.888 176.481 174.600 -0.012 0.000 1.030 132 S CA 1.482 59.700 58.200 0.031 0.000 0.999 132 S CB -0.443 62.767 63.200 0.017 0.000 0.844 132 S HN 0.505 nan 8.310 nan 0.000 0.459 133 K N 1.613 121.974 120.400 -0.065 0.000 2.063 133 K HA -0.017 4.302 4.320 -0.001 0.000 0.208 133 K C 2.478 179.008 176.600 -0.117 0.000 1.048 133 K CA 1.223 57.450 56.287 -0.100 0.000 0.928 133 K CB -0.415 31.982 32.500 -0.171 0.000 0.713 133 K HN 0.356 nan 8.250 nan 0.000 0.442 134 A N 1.277 123.991 122.820 -0.177 0.000 1.902 134 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 134 A C 2.109 179.711 177.584 0.031 0.000 1.181 134 A CA 1.335 53.281 52.037 -0.152 0.000 0.623 134 A CB -0.645 18.232 19.000 -0.205 0.000 0.818 134 A HN 0.175 nan 8.150 nan 0.000 0.443 135 L N -1.046 120.200 121.223 0.038 0.000 2.141 135 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 135 L C 2.609 179.574 176.870 0.158 0.000 1.094 135 L CA 1.651 56.557 54.840 0.110 0.000 0.763 135 L CB -0.405 41.705 42.059 0.085 0.000 0.908 135 L HN 0.592 nan 8.230 nan 0.000 0.437 136 E N 0.487 120.732 120.200 0.074 0.000 2.072 136 E HA -0.268 4.081 4.350 -0.001 0.000 0.191 136 E C 2.183 178.807 176.600 0.040 0.000 0.985 136 E CA 1.077 57.502 56.400 0.042 0.000 0.801 136 E CB -0.018 29.687 29.700 0.009 0.000 0.750 136 E HN 0.279 nan 8.360 nan 0.000 0.452 137 L N 0.588 121.850 121.223 0.065 0.000 2.042 137 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 137 L C 2.085 179.030 176.870 0.125 0.000 1.076 137 L CA 1.862 56.763 54.840 0.102 0.000 0.749 137 L CB -0.894 41.257 42.059 0.152 0.000 0.893 137 L HN 0.290 nan 8.230 nan 0.000 0.432 138 F N 0.519 120.467 119.950 -0.002 0.000 2.069 138 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 138 F C 2.565 178.301 175.800 -0.108 0.000 1.113 138 F CA 1.903 59.840 58.000 -0.105 0.000 1.214 138 F CB -0.406 38.511 39.000 -0.139 0.000 0.978 138 F HN 0.013 nan 8.300 nan 0.000 0.474 139 R N 0.494 120.844 120.500 -0.250 0.000 2.096 139 R HA -0.218 4.121 4.340 -0.001 0.000 0.240 139 R C 2.040 178.144 176.300 -0.327 0.000 1.139 139 R CA 2.265 58.155 56.100 -0.351 0.000 0.952 139 R CB -0.841 29.372 30.300 -0.144 0.000 0.854 139 R HN 0.505 nan 8.270 nan 0.000 0.436 140 N N 0.032 118.623 118.700 -0.183 0.000 2.084 140 N HA -0.151 4.588 4.740 -0.001 0.000 0.190 140 N C 1.190 176.616 175.510 -0.140 0.000 1.030 140 N CA 1.225 54.197 53.050 -0.129 0.000 0.849 140 N CB -0.094 38.358 38.487 -0.058 0.000 1.012 140 N HN 0.157 nan 8.380 nan 0.000 0.423 141 D N 0.578 120.900 120.400 -0.129 0.000 2.144 141 D HA -0.098 4.542 4.640 -0.001 0.000 0.199 141 D C 2.015 178.206 176.300 -0.182 0.000 0.984 141 D CA 0.900 54.850 54.000 -0.084 0.000 0.834 141 D CB -0.087 40.741 40.800 0.048 0.000 0.955 141 D HN 0.229 nan 8.370 nan 0.000 0.465 142 M N 0.449 119.814 119.600 -0.392 0.000 2.067 142 M HA -0.081 4.399 4.480 -0.001 0.000 0.260 142 M C 2.370 178.430 176.300 -0.401 0.000 1.069 142 M CA 1.007 56.033 55.300 -0.457 0.000 1.117 142 M CB -1.007 31.144 32.600 -0.749 0.000 1.334 142 M HN -0.016 nan 8.290 nan 0.000 0.407 143 A N 0.273 122.842 122.820 -0.418 0.000 1.940 143 A HA -0.071 4.249 4.320 -0.001 0.000 0.219 143 A C 2.401 179.938 177.584 -0.078 0.000 1.176 143 A CA 2.278 54.134 52.037 -0.302 0.000 0.631 143 A CB -0.888 17.977 19.000 -0.224 0.000 0.814 143 A HN 0.521 nan 8.150 nan 0.000 0.446 144 A N -0.632 122.149 122.820 -0.065 0.000 1.898 144 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 144 A C 2.078 179.695 177.584 0.055 0.000 1.181 144 A CA 1.604 53.642 52.037 0.001 0.000 0.620 144 A CB -0.309 18.689 19.000 -0.003 0.000 0.819 144 A HN 0.335 nan 8.150 nan 0.000 0.442 145 K N -1.010 119.428 120.400 0.063 0.000 2.147 145 K HA -0.118 4.202 4.320 -0.001 0.000 0.205 145 K C 1.771 178.524 176.600 0.255 0.000 1.049 145 K CA 1.133 57.499 56.287 0.132 0.000 0.936 145 K CB -0.549 32.025 32.500 0.124 0.000 0.722 145 K HN 0.594 nan 8.250 nan 0.000 0.446 146 Y N 1.659 121.977 120.300 0.031 0.000 2.114 146 Y HA -0.175 4.375 4.550 -0.001 0.000 0.284 146 Y C 2.371 178.342 175.900 0.118 0.000 1.143 146 Y CA 1.159 59.317 58.100 0.095 0.000 1.135 146 Y CB -0.484 38.002 38.460 0.043 0.000 0.980 146 Y HN 0.008 nan 8.280 nan 0.000 0.499 147 K N -0.008 120.536 120.400 0.240 0.000 2.074 147 K HA -0.256 4.064 4.320 -0.001 0.000 0.209 147 K C 2.087 178.724 176.600 0.062 0.000 1.048 147 K CA 1.911 58.268 56.287 0.117 0.000 0.926 147 K CB -0.196 32.345 32.500 0.068 0.000 0.713 147 K HN 0.409 nan 8.250 nan 0.000 0.444 148 E N 0.640 120.883 120.200 0.070 0.000 2.285 148 E HA -0.114 4.235 4.350 -0.001 0.000 0.194 148 E C 1.442 178.052 176.600 0.016 0.000 0.997 148 E CA 0.429 56.850 56.400 0.035 0.000 0.845 148 E CB 0.151 29.878 29.700 0.045 0.000 0.782 148 E HN 0.267 nan 8.360 nan 0.000 0.491 149 L N -0.048 121.206 121.223 0.051 0.000 2.599 149 L HA 0.181 4.521 4.340 -0.001 0.000 0.230 149 L C 1.302 178.023 176.870 -0.248 0.000 1.141 149 L CA 0.548 55.401 54.840 0.023 0.000 0.877 149 L CB 0.038 42.224 42.059 0.213 0.000 1.009 149 L HN 0.451 nan 8.230 nan 0.000 0.447 150 G N -0.168 108.506 108.800 -0.210 0.000 2.136 150 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.242 150 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.242 150 G C 0.006 174.689 174.900 -0.362 0.000 0.989 150 G CA -0.210 44.712 45.100 -0.297 0.000 0.682 150 G HN 0.190 nan 8.290 nan 0.000 0.522 151 F N -0.466 119.453 119.950 -0.052 0.000 2.457 151 F HA 0.489 5.016 4.527 -0.001 0.000 0.330 151 F C 1.438 177.244 175.800 0.009 0.000 1.069 151 F CA -0.383 57.574 58.000 -0.071 0.000 1.009 151 F CB 0.629 39.502 39.000 -0.212 0.000 1.276 151 F HN 0.082 nan 8.300 nan 0.000 0.492 152 Q N 1.751 121.703 119.800 0.254 0.000 1.561 152 Q HA 0.008 4.348 4.340 -0.001 0.000 0.080 152 Q C 0.681 176.795 176.000 0.190 0.000 0.632 152 Q CA 0.162 56.068 55.803 0.172 0.000 1.090 152 Q CB -1.088 27.733 28.738 0.138 0.000 1.390 152 Q HN 0.843 nan 8.270 nan 0.000 0.280 153 G N 0.000 108.906 108.800 0.177 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.179 45.100 0.132 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925