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 2qmh_1_G DATA FIRST_RESID 135 DATA SEQUENCE ERRSMHGVLV DIYGLGVLIT GDSGVGKSET ALELVQRGHR LIADDRVDVY DATA SEQUENCE QQDEQTIVGA APPILSHLLE IRGLGIIDVM NLFGAGAVRE DTTISLIVHL DATA SEQUENCE EXXXXXXXXX XXXXXEQTQL IFDVPVPKIT VPFKVGRNLA IIIEVAAMNF DATA SEQUENCE RAKSMGYDAT KTFEKNLNHL IEHN 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 135 E HA 0.000 nan 4.350 nan 0.000 0.291 135 E C 0.000 176.564 176.600 -0.060 0.000 1.382 135 E CA 0.000 56.290 56.400 -0.184 0.000 0.976 135 E CB 0.000 29.625 29.700 -0.126 0.000 0.812 136 R N 1.344 121.881 120.500 0.061 0.000 2.652 136 R HA 0.472 4.814 4.340 0.005 0.000 0.272 136 R C 0.204 176.696 176.300 0.320 0.000 1.162 136 R CA -0.100 56.118 56.100 0.196 0.000 1.199 136 R CB 0.100 30.468 30.300 0.113 0.000 1.166 136 R HN 0.326 nan 8.270 nan 0.000 0.597 137 R N 0.147 120.808 120.500 0.269 0.000 2.605 137 R HA 0.013 4.356 4.340 0.005 0.000 0.255 137 R C -1.311 175.043 176.300 0.089 0.000 0.889 137 R CA 0.041 56.257 56.100 0.193 0.000 0.820 137 R CB 0.411 30.867 30.300 0.261 0.000 1.456 137 R HN 0.722 nan 8.270 nan 0.000 0.325 138 S N 3.624 119.365 115.700 0.068 0.000 2.599 138 S HA 0.114 4.587 4.470 0.005 0.000 0.303 138 S C 0.318 174.932 174.600 0.023 0.000 1.267 138 S CA 0.646 58.872 58.200 0.043 0.000 1.055 138 S CB 0.252 63.476 63.200 0.040 0.000 0.790 138 S HN 0.387 nan 8.310 nan 0.000 0.500 139 M N 2.132 121.745 119.600 0.021 0.000 2.572 139 M HA 0.280 4.762 4.480 0.005 0.000 0.299 139 M C -0.918 175.425 176.300 0.070 0.000 1.205 139 M CA -0.700 54.613 55.300 0.021 0.000 0.876 139 M CB 2.122 34.706 32.600 -0.025 0.000 1.728 139 M HN 0.701 nan 8.290 nan 0.000 0.458 140 H N 0.331 119.384 119.070 -0.029 0.000 2.527 140 H HA 0.731 5.290 4.556 0.005 0.000 0.321 140 H C -0.173 175.136 175.328 -0.031 0.000 1.087 140 H CA 0.983 57.017 56.048 -0.025 0.000 1.337 140 H CB 0.869 30.622 29.762 -0.016 0.000 1.440 140 H HN 0.799 nan 8.280 nan 0.000 0.490 141 G N 1.938 110.541 108.800 -0.329 0.000 2.352 141 G HA2 0.211 4.174 3.960 0.005 0.000 0.283 141 G HA3 0.211 4.174 3.960 0.005 0.000 0.283 141 G C -1.933 172.843 174.900 -0.207 0.000 1.308 141 G CA -0.286 44.648 45.100 -0.276 0.000 0.892 141 G HN 0.606 nan 8.290 nan 0.000 0.504 142 V N 1.030 120.844 119.914 -0.166 0.000 2.444 142 V HA 0.577 4.699 4.120 0.005 0.000 0.294 142 V C 0.114 176.142 176.094 -0.110 0.000 1.022 142 V CA -0.674 61.549 62.300 -0.127 0.000 0.850 142 V CB 1.507 33.253 31.823 -0.128 0.000 0.992 142 V HN 0.711 nan 8.190 nan 0.000 0.426 143 L N 6.944 128.115 121.223 -0.087 0.000 2.257 143 L HA 0.657 5.000 4.340 0.005 0.000 0.290 143 L C -0.380 176.445 176.870 -0.073 0.000 1.044 143 L CA -0.270 54.521 54.840 -0.081 0.000 0.810 143 L CB 1.450 43.471 42.059 -0.065 0.000 1.193 143 L HN 0.652 nan 8.230 nan 0.000 0.425 144 V N 0.939 120.795 119.914 -0.096 0.000 2.960 144 V HA 0.556 4.679 4.120 0.005 0.000 0.315 144 V C -0.766 175.266 176.094 -0.104 0.000 1.087 144 V CA -0.936 61.306 62.300 -0.098 0.000 0.982 144 V CB 2.079 33.824 31.823 -0.130 0.000 1.039 144 V HN 0.717 nan 8.190 nan 0.000 0.437 145 D N 2.701 123.048 120.400 -0.088 0.000 2.454 145 D HA 0.375 5.018 4.640 0.005 0.000 0.225 145 D C -0.726 175.490 176.300 -0.140 0.000 1.081 145 D CA -0.409 53.540 54.000 -0.085 0.000 0.864 145 D CB 0.762 41.538 40.800 -0.039 0.000 1.040 145 D HN 0.423 nan 8.370 nan 0.000 0.517 146 I N 5.192 125.608 120.570 -0.258 0.000 2.307 146 I HA 0.179 4.352 4.170 0.005 0.000 0.289 146 I C 0.158 176.107 176.117 -0.281 0.000 1.021 146 I CA -0.699 60.256 61.300 -0.576 0.000 1.224 146 I CB -0.411 37.185 38.000 -0.673 0.000 1.376 146 I HN 0.490 nan 8.210 nan 0.000 0.470 147 Y N 5.114 125.434 120.300 0.033 0.000 3.617 147 Y HA -0.255 4.298 4.550 0.006 0.000 0.215 147 Y C 1.623 177.540 175.900 0.027 0.000 1.178 147 Y CA 0.641 58.771 58.100 0.050 0.000 1.517 147 Y CB -1.739 36.741 38.460 0.033 0.000 1.457 147 Y HN 0.906 nan 8.280 nan 0.000 0.615 148 G N -1.234 107.628 108.800 0.103 0.000 2.217 148 G HA2 -0.303 3.660 3.960 0.005 0.000 0.246 148 G HA3 -0.303 3.660 3.960 0.005 0.000 0.246 148 G C -0.084 174.846 174.900 0.050 0.000 0.990 148 G CA -0.047 45.098 45.100 0.075 0.000 0.627 148 G HN 0.405 nan 8.290 nan 0.000 0.522 149 L N 2.036 123.283 121.223 0.041 0.000 2.275 149 L HA 0.613 4.956 4.340 0.005 0.000 0.288 149 L C 1.035 177.869 176.870 -0.059 0.000 1.046 149 L CA 0.243 55.090 54.840 0.012 0.000 0.805 149 L CB 1.083 43.168 42.059 0.043 0.000 1.193 149 L HN 0.208 nan 8.230 nan 0.000 0.426 150 G N 4.786 113.543 108.800 -0.072 0.000 2.372 150 G HA2 0.411 4.374 3.960 0.005 0.000 0.286 150 G HA3 0.411 4.374 3.960 0.005 0.000 0.286 150 G C -0.626 174.186 174.900 -0.147 0.000 1.153 150 G CA -0.218 44.823 45.100 -0.099 0.000 0.985 150 G HN 0.402 nan 8.290 nan 0.000 0.429 151 V N 4.149 123.973 119.914 -0.150 0.000 2.448 151 V HA 0.350 4.473 4.120 0.005 0.000 0.295 151 V C -0.381 175.625 176.094 -0.145 0.000 1.025 151 V CA -0.876 61.322 62.300 -0.170 0.000 0.859 151 V CB 1.710 33.425 31.823 -0.180 0.000 0.988 151 V HN 0.660 nan 8.190 nan 0.000 0.431 152 L N 7.239 128.377 121.223 -0.141 0.000 2.265 152 L HA 0.615 4.958 4.340 0.005 0.000 0.289 152 L C -0.453 176.347 176.870 -0.117 0.000 1.033 152 L CA 0.222 54.990 54.840 -0.120 0.000 0.814 152 L CB 0.888 42.883 42.059 -0.107 0.000 1.203 152 L HN 0.549 nan 8.230 nan 0.000 0.423 153 I N 5.016 125.509 120.570 -0.128 0.000 2.291 153 I HA 0.329 4.502 4.170 0.005 0.000 0.290 153 I C 0.487 176.511 176.117 -0.155 0.000 1.050 153 I CA -0.237 60.978 61.300 -0.142 0.000 1.245 153 I CB 0.945 38.847 38.000 -0.164 0.000 1.405 153 I HN 0.682 nan 8.210 nan 0.000 0.478 154 T N 1.437 115.914 114.554 -0.129 0.000 2.943 154 T HA 0.848 5.201 4.350 0.005 0.000 0.284 154 T C 0.675 175.169 174.700 -0.344 0.000 1.015 154 T CA 0.069 62.095 62.100 -0.123 0.000 1.042 154 T CB 2.131 71.056 68.868 0.095 0.000 1.055 154 T HN 0.869 nan 8.240 nan 0.000 0.500 155 G N 1.078 109.678 108.800 -0.334 0.000 3.753 155 G HA2 0.148 4.111 3.960 0.005 0.000 0.196 155 G HA3 0.148 4.111 3.960 0.005 0.000 0.196 155 G C -0.165 174.598 174.900 -0.228 0.000 1.538 155 G CA 0.646 45.404 45.100 -0.568 0.000 1.040 155 G HN 1.688 nan 8.290 nan 0.000 0.427 156 D N -0.801 119.481 120.400 -0.197 0.000 9.781 156 D HA 0.309 4.952 4.640 0.005 0.000 0.283 156 D C -0.862 175.392 176.300 -0.077 0.000 2.757 156 D CA 1.233 55.172 54.000 -0.100 0.000 2.589 156 D CB -1.116 39.675 40.800 -0.015 0.000 1.049 156 D HN 0.938 nan 8.370 nan 0.000 0.767 157 S N 2.156 117.816 115.700 -0.067 0.000 2.592 157 S HA 0.733 5.206 4.470 0.005 0.000 0.275 157 S C 0.685 175.319 174.600 0.057 0.000 1.169 157 S CA 0.186 58.400 58.200 0.024 0.000 0.958 157 S CB 1.243 64.354 63.200 -0.147 0.000 1.095 157 S HN 1.564 nan 8.310 nan 0.000 0.471 158 G N 1.808 110.695 108.800 0.145 0.000 2.602 158 G HA2 -0.284 3.679 3.960 0.005 0.000 0.306 158 G HA3 -0.284 3.679 3.960 0.005 0.000 0.306 158 G C 0.833 175.760 174.900 0.044 0.000 1.301 158 G CA 0.491 45.651 45.100 0.101 0.000 0.974 158 G HN 1.720 nan 8.290 nan 0.000 0.547 159 V N 0.034 119.967 119.914 0.033 0.000 3.602 159 V HA 0.543 4.665 4.120 0.005 0.000 0.289 159 V C 1.928 178.016 176.094 -0.010 0.000 1.265 159 V CA 0.820 63.127 62.300 0.012 0.000 1.202 159 V CB -0.955 30.877 31.823 0.016 0.000 1.012 159 V HN 1.675 nan 8.190 nan 0.000 0.431 160 G N 1.026 109.812 108.800 -0.025 0.000 2.277 160 G HA2 0.152 4.114 3.960 0.005 0.000 0.379 160 G HA3 0.152 4.114 3.960 0.005 0.000 0.379 160 G C 0.788 175.631 174.900 -0.095 0.000 1.354 160 G CA 0.847 45.899 45.100 -0.080 0.000 1.158 160 G HN 0.462 nan 8.290 nan 0.000 0.629 161 K N -2.319 117.998 120.400 -0.138 0.000 8.640 161 K HA -0.309 4.014 4.320 0.005 0.000 0.409 161 K C 2.313 178.854 176.600 -0.099 0.000 0.538 161 K CA 2.056 58.262 56.287 -0.136 0.000 1.437 161 K CB -1.953 30.458 32.500 -0.148 0.000 0.799 161 K HN 0.393 nan 8.250 nan 0.000 1.060 162 S N 1.570 117.226 115.700 -0.074 0.000 2.381 162 S HA -0.228 4.245 4.470 0.005 0.000 0.230 162 S C 1.861 176.440 174.600 -0.036 0.000 1.052 162 S CA 2.152 60.325 58.200 -0.045 0.000 1.068 162 S CB -0.275 62.911 63.200 -0.023 0.000 0.918 162 S HN 0.340 nan 8.310 nan 0.000 0.448 163 E N -0.101 120.078 120.200 -0.035 0.000 2.072 163 E HA -0.083 4.270 4.350 0.005 0.000 0.190 163 E C 2.294 178.868 176.600 -0.043 0.000 0.982 163 E CA 1.236 57.622 56.400 -0.024 0.000 0.803 163 E CB -0.271 29.422 29.700 -0.012 0.000 0.755 163 E HN 0.407 nan 8.360 nan 0.000 0.453 164 T N 0.842 115.352 114.554 -0.073 0.000 2.746 164 T HA -0.124 4.228 4.350 0.005 0.000 0.267 164 T C 1.905 176.551 174.700 -0.090 0.000 1.039 164 T CA 1.206 63.249 62.100 -0.093 0.000 1.142 164 T CB -0.138 68.644 68.868 -0.144 0.000 0.866 164 T HN 0.225 nan 8.240 nan 0.000 0.444 165 A N 1.161 123.927 122.820 -0.090 0.000 1.933 165 A HA -0.029 4.293 4.320 0.005 0.000 0.218 165 A C 2.188 179.714 177.584 -0.097 0.000 1.175 165 A CA 1.186 53.168 52.037 -0.091 0.000 0.628 165 A CB -0.742 18.210 19.000 -0.081 0.000 0.814 165 A HN 0.410 nan 8.150 nan 0.000 0.444 166 L N 0.101 121.281 121.223 -0.072 0.000 2.017 166 L HA -0.145 4.198 4.340 0.005 0.000 0.208 166 L C 2.183 178.995 176.870 -0.097 0.000 1.073 166 L CA 2.409 57.206 54.840 -0.071 0.000 0.745 166 L CB -0.863 41.195 42.059 -0.002 0.000 0.894 166 L HN 0.548 nan 8.230 nan 0.000 0.432 167 E N -0.687 119.476 120.200 -0.062 0.000 2.058 167 E HA -0.251 4.102 4.350 0.005 0.000 0.194 167 E C 2.233 178.791 176.600 -0.069 0.000 0.997 167 E CA 1.777 58.148 56.400 -0.048 0.000 0.801 167 E CB -0.231 29.448 29.700 -0.036 0.000 0.746 167 E HN 0.521 nan 8.360 nan 0.000 0.450 168 L N 0.287 121.470 121.223 -0.068 0.000 2.141 168 L HA -0.159 4.183 4.340 0.005 0.000 0.209 168 L C 2.644 179.451 176.870 -0.106 0.000 1.094 168 L CA 0.838 55.673 54.840 -0.009 0.000 0.763 168 L CB -0.497 41.561 42.059 -0.002 0.000 0.908 168 L HN 0.174 nan 8.230 nan 0.000 0.437 169 V N -3.115 116.649 119.914 -0.250 0.000 2.407 169 V HA -0.170 3.953 4.120 0.005 0.000 0.245 169 V C 2.399 178.175 176.094 -0.531 0.000 1.041 169 V CA 0.969 62.996 62.300 -0.455 0.000 1.040 169 V CB -0.492 30.931 31.823 -0.666 0.000 0.671 169 V HN 0.358 nan 8.190 nan 0.000 0.455 170 Q N 1.233 120.778 119.800 -0.424 0.000 2.112 170 Q HA -0.172 4.171 4.340 0.005 0.000 0.206 170 Q C 2.257 178.166 176.000 -0.151 0.000 0.987 170 Q CA 2.102 57.803 55.803 -0.169 0.000 0.858 170 Q CB -0.439 28.290 28.738 -0.014 0.000 0.905 170 Q HN 0.717 nan 8.270 nan 0.000 0.420 171 R N -0.646 119.740 120.500 -0.190 0.000 2.346 171 R HA 0.136 4.478 4.340 0.005 0.000 0.225 171 R C 0.964 176.982 176.300 -0.470 0.000 0.987 171 R CA 0.530 56.492 56.100 -0.229 0.000 1.106 171 R CB 0.074 30.288 30.300 -0.144 0.000 1.090 171 R HN 0.366 nan 8.270 nan 0.000 0.502 172 G N 0.212 108.745 108.800 -0.444 0.000 2.179 172 G HA2 -0.209 3.754 3.960 0.005 0.000 0.220 172 G HA3 -0.209 3.754 3.960 0.005 0.000 0.220 172 G C 0.011 174.584 174.900 -0.545 0.000 0.990 172 G CA -0.429 44.398 45.100 -0.456 0.000 0.646 172 G HN 0.397 nan 8.290 nan 0.000 0.517 173 H N -0.426 118.523 119.070 -0.201 0.000 2.669 173 H HA 0.776 5.335 4.556 0.004 0.000 0.318 173 H C 0.297 175.517 175.328 -0.181 0.000 1.429 173 H CA -0.337 55.586 56.048 -0.209 0.000 1.460 173 H CB 0.814 30.422 29.762 -0.257 0.000 1.784 173 H HN 0.137 nan 8.280 nan 0.000 0.750 174 R N 0.451 120.945 120.500 -0.009 0.000 2.514 174 R HA 0.270 4.613 4.340 0.005 0.000 0.301 174 R C -0.875 175.395 176.300 -0.050 0.000 0.962 174 R CA -0.888 55.178 56.100 -0.056 0.000 0.882 174 R CB 1.219 31.492 30.300 -0.045 0.000 1.143 174 R HN 0.293 nan 8.270 nan 0.000 0.452 175 L N 3.843 125.036 121.223 -0.050 0.000 2.305 175 L HA 0.303 4.646 4.340 0.005 0.000 0.281 175 L C 0.016 176.932 176.870 0.077 0.000 1.085 175 L CA 0.360 55.199 54.840 -0.001 0.000 0.813 175 L CB 0.731 42.797 42.059 0.012 0.000 1.157 175 L HN 0.729 nan 8.230 nan 0.000 0.436 176 I N 4.334 124.941 120.570 0.061 0.000 2.512 176 I HA 0.389 4.562 4.170 0.005 0.000 0.247 176 I C 0.658 176.821 176.117 0.078 0.000 1.094 176 I CA 1.081 62.450 61.300 0.114 0.000 1.427 176 I CB -0.356 37.670 38.000 0.044 0.000 1.149 176 I HN 0.740 nan 8.210 nan 0.000 0.438 177 A N -0.064 122.763 122.820 0.010 0.000 2.513 177 A HA 0.557 4.880 4.320 0.005 0.000 0.296 177 A C -1.579 175.981 177.584 -0.039 0.000 1.052 177 A CA -0.575 51.442 52.037 -0.034 0.000 0.714 177 A CB 0.942 19.916 19.000 -0.044 0.000 1.279 177 A HN 0.130 nan 8.150 nan 0.000 0.397 178 D N 1.619 121.997 120.400 -0.038 0.000 2.185 178 D HA 0.522 5.165 4.640 0.005 0.000 0.247 178 D C 0.694 176.963 176.300 -0.051 0.000 1.027 178 D CA 0.726 54.697 54.000 -0.050 0.000 0.861 178 D CB 1.379 42.161 40.800 -0.030 0.000 1.202 178 D HN 0.595 nan 8.370 nan 0.000 0.453 179 D N 0.863 121.210 120.400 -0.088 0.000 3.475 179 D HA -0.262 4.381 4.640 0.005 0.000 0.191 179 D C -0.333 175.954 176.300 -0.022 0.000 1.523 179 D CA 1.701 55.653 54.000 -0.081 0.000 2.228 179 D CB -0.350 40.457 40.800 0.012 0.000 1.310 179 D HN 0.540 nan 8.370 nan 0.000 0.413 180 R N -0.421 120.083 120.500 0.007 0.000 2.564 180 R HA 0.590 4.932 4.340 0.005 0.000 0.284 180 R C -1.740 174.562 176.300 0.004 0.000 1.031 180 R CA -0.665 55.461 56.100 0.042 0.000 0.904 180 R CB 1.868 32.214 30.300 0.076 0.000 1.199 180 R HN -0.045 nan 8.270 nan 0.000 0.443 181 V N 3.857 123.772 119.914 0.003 0.000 2.443 181 V HA 0.254 4.377 4.120 0.005 0.000 0.293 181 V C -0.559 175.540 176.094 0.009 0.000 1.021 181 V CA -1.006 61.287 62.300 -0.011 0.000 0.848 181 V CB 1.748 33.550 31.823 -0.034 0.000 0.998 181 V HN 0.736 nan 8.190 nan 0.000 0.424 182 D N 3.638 124.053 120.400 0.025 0.000 2.383 182 D HA 0.372 5.015 4.640 0.005 0.000 0.252 182 D C -0.308 176.037 176.300 0.076 0.000 1.166 182 D CA 0.303 54.342 54.000 0.065 0.000 0.879 182 D CB 2.294 43.145 40.800 0.084 0.000 1.164 182 D HN 0.254 nan 8.370 nan 0.000 0.462 183 V N 2.933 122.912 119.914 0.108 0.000 2.823 183 V HA 0.496 4.619 4.120 0.005 0.000 0.312 183 V C -0.608 175.681 176.094 0.324 0.000 1.072 183 V CA -0.789 61.565 62.300 0.090 0.000 0.937 183 V CB 1.697 33.517 31.823 -0.006 0.000 1.013 183 V HN 0.549 nan 8.190 nan 0.000 0.430 184 Y N 0.783 121.241 120.300 0.262 0.000 2.818 184 Y HA 0.754 5.307 4.550 0.005 0.000 0.322 184 Y C -0.602 175.500 175.900 0.336 0.000 1.323 184 Y CA -1.381 56.930 58.100 0.352 0.000 1.090 184 Y CB 1.475 40.000 38.460 0.109 0.000 1.328 184 Y HN 0.541 nan 8.280 nan 0.000 0.482 185 Q N 0.959 120.990 119.800 0.385 0.000 2.282 185 Q HA 0.293 4.636 4.340 0.005 0.000 0.260 185 Q C -0.107 176.047 176.000 0.256 0.000 0.964 185 Q CA -0.596 55.353 55.803 0.243 0.000 0.880 185 Q CB 2.009 30.791 28.738 0.072 0.000 1.286 185 Q HN 0.900 nan 8.270 nan 0.000 0.445 186 Q N 2.136 122.030 119.800 0.158 0.000 2.378 186 Q HA 0.104 4.446 4.340 0.005 0.000 0.229 186 Q C -0.907 175.148 176.000 0.092 0.000 0.882 186 Q CA 1.130 57.029 55.803 0.160 0.000 0.936 186 Q CB 0.749 29.567 28.738 0.132 0.000 1.092 186 Q HN 0.855 nan 8.270 nan 0.000 0.535 187 D N -2.398 118.046 120.400 0.074 0.000 3.024 187 D HA -0.026 4.617 4.640 0.005 0.000 0.354 187 D C -0.582 175.749 176.300 0.052 0.000 1.431 187 D CA -0.533 53.499 54.000 0.053 0.000 0.842 187 D CB -0.178 40.650 40.800 0.046 0.000 1.437 187 D HN -0.208 nan 8.370 nan 0.000 0.507 188 E N -0.178 120.047 120.200 0.042 0.000 2.357 188 E HA -0.009 4.343 4.350 0.005 0.000 0.194 188 E C 0.013 176.639 176.600 0.044 0.000 1.177 188 E CA 0.717 57.141 56.400 0.040 0.000 0.998 188 E CB -0.436 29.282 29.700 0.031 0.000 1.106 188 E HN 0.532 nan 8.360 nan 0.000 0.470 189 Q N -2.951 116.879 119.800 0.050 0.000 1.294 189 Q HA 0.036 4.379 4.340 0.005 0.000 0.127 189 Q C -0.556 175.474 176.000 0.050 0.000 0.753 189 Q CA -0.093 55.740 55.803 0.050 0.000 0.608 189 Q CB -0.553 28.212 28.738 0.045 0.000 1.112 189 Q HN -0.089 nan 8.270 nan 0.000 0.318 190 T N 1.494 116.079 114.554 0.051 0.000 2.890 190 T HA 0.601 4.954 4.350 0.005 0.000 0.295 190 T C -1.300 173.420 174.700 0.034 0.000 0.993 190 T CA -0.377 61.747 62.100 0.039 0.000 0.979 190 T CB 1.337 70.227 68.868 0.037 0.000 0.967 190 T HN 0.217 nan 8.240 nan 0.000 0.441 191 I N 3.979 124.552 120.570 0.005 0.000 2.412 191 I HA 0.560 4.732 4.170 0.005 0.000 0.296 191 I C -0.339 175.697 176.117 -0.134 0.000 0.987 191 I CA -0.588 60.697 61.300 -0.025 0.000 1.180 191 I CB 1.644 39.637 38.000 -0.012 0.000 1.340 191 I HN 0.344 nan 8.210 nan 0.000 0.455 192 V N 5.116 124.844 119.914 -0.310 0.000 2.815 192 V HA 0.860 4.983 4.120 0.005 0.000 0.314 192 V C 0.220 176.040 176.094 -0.457 0.000 1.064 192 V CA -0.684 61.342 62.300 -0.456 0.000 0.952 192 V CB 1.812 33.208 31.823 -0.711 0.000 1.020 192 V HN 0.842 nan 8.190 nan 0.000 0.439 193 G N 1.534 110.175 108.800 -0.264 0.000 2.609 193 G HA2 0.761 4.724 3.960 0.005 0.000 0.308 193 G HA3 0.761 4.724 3.960 0.005 0.000 0.308 193 G C -0.916 173.948 174.900 -0.060 0.000 1.369 193 G CA -0.162 44.853 45.100 -0.142 0.000 0.958 193 G HN 1.106 nan 8.290 nan 0.000 0.499 194 A N 1.187 124.006 122.820 -0.001 0.000 2.401 194 A HA 0.936 5.259 4.320 0.005 0.000 0.310 194 A C 0.283 177.881 177.584 0.024 0.000 1.075 194 A CA -0.160 51.909 52.037 0.052 0.000 0.746 194 A CB 1.555 20.640 19.000 0.141 0.000 1.277 194 A HN 1.943 nan 8.150 nan 0.000 0.425 195 A N 2.575 125.399 122.820 0.006 0.000 2.407 195 A HA 0.671 4.994 4.320 0.005 0.000 0.248 195 A C -2.066 175.489 177.584 -0.049 0.000 1.082 195 A CA -1.150 50.839 52.037 -0.079 0.000 0.785 195 A CB -0.402 18.470 19.000 -0.214 0.000 1.020 195 A HN 0.644 nan 8.150 nan 0.000 0.489 196 P HA 0.272 nan 4.420 nan 0.000 0.276 196 P C -2.442 174.829 177.300 -0.048 0.000 1.252 196 P CA -1.410 61.670 63.100 -0.034 0.000 0.802 196 P CB 0.246 31.926 31.700 -0.032 0.000 1.035 197 P HA 0.046 nan 4.420 nan 0.000 0.249 197 P C 0.993 178.282 177.300 -0.018 0.000 1.241 197 P CA 0.220 63.310 63.100 -0.016 0.000 0.781 197 P CB -0.059 31.641 31.700 -0.000 0.000 1.088 198 I N -1.597 118.957 120.570 -0.026 0.000 4.994 198 I HA 0.055 4.228 4.170 0.005 0.000 0.231 198 I C 1.624 177.726 176.117 -0.024 0.000 0.970 198 I CA 0.629 61.918 61.300 -0.017 0.000 1.658 198 I CB -1.140 36.855 38.000 -0.009 0.000 1.476 198 I HN -0.296 nan 8.210 nan 0.000 0.462 199 L N 1.542 122.748 121.223 -0.028 0.000 2.021 199 L HA -0.276 4.067 4.340 0.005 0.000 0.241 199 L C 1.340 178.171 176.870 -0.065 0.000 1.101 199 L CA 2.680 57.499 54.840 -0.034 0.000 0.830 199 L CB -1.624 40.413 42.059 -0.037 0.000 0.924 199 L HN 0.748 nan 8.230 nan 0.000 0.444 200 S N -0.563 115.052 115.700 -0.142 0.000 3.441 200 S HA -0.238 4.234 4.470 0.005 0.000 0.521 200 S C 0.215 174.666 174.600 -0.248 0.000 0.703 200 S CA 0.463 58.470 58.200 -0.321 0.000 1.346 200 S CB -1.145 61.929 63.200 -0.212 0.000 1.241 200 S HN 0.694 nan 8.310 nan 0.000 0.764 201 H N -0.134 118.945 119.070 0.016 0.000 2.899 201 H HA -0.187 4.372 4.556 0.005 0.000 0.282 201 H C 0.277 175.622 175.328 0.029 0.000 1.198 201 H CA 1.552 57.612 56.048 0.020 0.000 1.140 201 H CB -2.270 27.508 29.762 0.026 0.000 1.317 201 H HN 0.640 nan 8.280 nan 0.000 0.375 202 L N -0.001 121.262 121.223 0.067 0.000 2.332 202 L HA 0.662 5.005 4.340 0.005 0.000 0.269 202 L C 0.092 176.988 176.870 0.044 0.000 1.016 202 L CA -1.078 53.796 54.840 0.058 0.000 0.809 202 L CB 1.562 43.640 42.059 0.032 0.000 1.280 202 L HN -0.059 nan 8.230 nan 0.000 0.447 203 L N 1.238 122.488 121.223 0.045 0.000 2.513 203 L HA 0.413 4.756 4.340 0.005 0.000 0.261 203 L C -0.997 175.892 176.870 0.032 0.000 0.945 203 L CA -0.178 54.683 54.840 0.035 0.000 0.848 203 L CB 2.133 44.222 42.059 0.051 0.000 1.334 203 L HN 0.504 nan 8.230 nan 0.000 0.407 204 E N 4.274 124.488 120.200 0.022 0.000 2.165 204 E HA 0.400 4.752 4.350 0.005 0.000 0.266 204 E C -1.502 175.110 176.600 0.020 0.000 0.889 204 E CA -0.598 55.815 56.400 0.021 0.000 0.756 204 E CB 1.501 31.211 29.700 0.018 0.000 1.131 204 E HN 0.372 nan 8.360 nan 0.000 0.411 205 I N 5.259 125.842 120.570 0.023 0.000 2.355 205 I HA 0.231 4.403 4.170 0.005 0.000 0.288 205 I C 0.103 176.231 176.117 0.019 0.000 0.999 205 I CA -0.981 60.332 61.300 0.022 0.000 1.163 205 I CB 1.004 39.023 38.000 0.031 0.000 1.316 205 I HN 0.301 nan 8.210 nan 0.000 0.454 206 R N 5.514 126.024 120.500 0.017 0.000 2.543 206 R HA 0.333 4.676 4.340 0.005 0.000 0.348 206 R C 1.053 177.362 176.300 0.015 0.000 0.981 206 R CA 0.358 56.467 56.100 0.015 0.000 1.019 206 R CB -0.819 29.490 30.300 0.016 0.000 0.944 206 R HN 0.977 nan 8.270 nan 0.000 0.425 207 G N 1.423 110.231 108.800 0.014 0.000 2.624 207 G HA2 -0.246 3.717 3.960 0.005 0.000 0.190 207 G HA3 -0.246 3.717 3.960 0.005 0.000 0.190 207 G C 0.296 175.203 174.900 0.011 0.000 1.008 207 G CA 0.117 45.225 45.100 0.012 0.000 0.731 207 G HN 0.482 nan 8.290 nan 0.000 0.478 208 L N -2.729 118.501 121.223 0.012 0.000 3.406 208 L HA 0.760 5.102 4.340 0.005 0.000 0.309 208 L C 1.240 178.117 176.870 0.011 0.000 1.159 208 L CA 0.662 55.508 54.840 0.010 0.000 1.122 208 L CB 0.211 42.275 42.059 0.010 0.000 1.633 208 L HN 1.710 nan 8.230 nan 0.000 0.607 209 G N 0.932 109.740 108.800 0.014 0.000 2.545 209 G HA2 -0.038 3.925 3.960 0.005 0.000 0.211 209 G HA3 -0.038 3.925 3.960 0.005 0.000 0.211 209 G C -1.083 173.828 174.900 0.018 0.000 1.167 209 G CA -0.294 44.814 45.100 0.014 0.000 1.151 209 G HN 0.094 nan 8.290 nan 0.000 0.581 210 I N 2.353 122.934 120.570 0.017 0.000 2.312 210 I HA 0.473 4.645 4.170 0.005 0.000 0.290 210 I C 0.394 176.526 176.117 0.026 0.000 1.008 210 I CA -0.291 61.022 61.300 0.022 0.000 1.226 210 I CB 0.414 38.425 38.000 0.018 0.000 1.371 210 I HN 0.641 nan 8.210 nan 0.000 0.468 211 I N 3.502 124.095 120.570 0.038 0.000 2.577 211 I HA 0.516 4.689 4.170 0.005 0.000 0.305 211 I C -0.133 176.021 176.117 0.062 0.000 0.986 211 I CA -0.367 60.960 61.300 0.045 0.000 1.189 211 I CB 1.208 39.243 38.000 0.059 0.000 1.355 211 I HN 0.283 nan 8.210 nan 0.000 0.476 212 D N 4.088 124.523 120.400 0.057 0.000 2.396 212 D HA 0.268 4.911 4.640 0.005 0.000 0.225 212 D C 0.900 177.271 176.300 0.118 0.000 1.121 212 D CA -0.334 53.712 54.000 0.077 0.000 0.853 212 D CB 1.546 42.376 40.800 0.050 0.000 1.043 212 D HN 0.457 nan 8.370 nan 0.000 0.500 213 V N 4.451 124.470 119.914 0.176 0.000 2.407 213 V HA -0.268 3.854 4.120 0.005 0.000 0.248 213 V C 2.398 178.634 176.094 0.238 0.000 1.055 213 V CA 1.818 64.288 62.300 0.283 0.000 1.049 213 V CB -0.669 31.273 31.823 0.199 0.000 0.662 213 V HN 0.607 nan 8.190 nan 0.000 0.455 214 M N 0.851 120.526 119.600 0.125 0.000 2.229 214 M HA -0.121 4.361 4.480 0.005 0.000 0.264 214 M C 1.774 178.107 176.300 0.056 0.000 1.063 214 M CA 1.857 57.195 55.300 0.064 0.000 1.114 214 M CB -0.883 31.728 32.600 0.019 0.000 1.387 214 M HN 0.379 nan 8.290 nan 0.000 0.420 215 N N -0.169 118.559 118.700 0.046 0.000 2.251 215 N HA -0.044 4.699 4.740 0.005 0.000 0.181 215 N C 1.625 177.103 175.510 -0.054 0.000 1.019 215 N CA 1.137 54.188 53.050 0.001 0.000 0.862 215 N CB 0.082 38.570 38.487 0.002 0.000 0.992 215 N HN 0.467 nan 8.380 nan 0.000 0.429 216 L N -0.737 120.427 121.223 -0.099 0.000 2.162 216 L HA 0.027 4.369 4.340 0.005 0.000 0.205 216 L C 1.284 177.870 176.870 -0.473 0.000 1.086 216 L CA 0.833 55.475 54.840 -0.331 0.000 0.778 216 L CB -0.201 41.556 42.059 -0.504 0.000 0.928 216 L HN 0.115 nan 8.230 nan 0.000 0.446 217 F N -0.666 119.272 119.950 -0.020 0.000 2.712 217 F HA 0.376 4.906 4.527 0.005 0.000 0.297 217 F C 1.388 177.167 175.800 -0.034 0.000 1.114 217 F CA 0.340 58.323 58.000 -0.028 0.000 1.305 217 F CB 0.497 39.477 39.000 -0.033 0.000 1.086 217 F HN 0.091 nan 8.300 nan 0.000 0.599 218 G N 0.587 109.461 108.800 0.122 0.000 2.746 218 G HA2 -0.039 3.923 3.960 0.005 0.000 0.685 218 G HA3 -0.039 3.923 3.960 0.005 0.000 0.685 218 G C 0.711 175.633 174.900 0.037 0.000 1.350 218 G CA -0.560 44.573 45.100 0.055 0.000 0.837 218 G HN 0.449 nan 8.290 nan 0.000 0.564 219 A N -0.401 122.421 122.820 0.004 0.000 2.194 219 A HA 0.217 4.540 4.320 0.005 0.000 0.220 219 A C 2.648 180.214 177.584 -0.030 0.000 1.162 219 A CA 2.611 54.634 52.037 -0.024 0.000 0.674 219 A CB -0.636 18.353 19.000 -0.018 0.000 0.789 219 A HN 2.342 nan 8.150 nan 0.000 0.470 220 G N -1.350 107.443 108.800 -0.012 0.000 2.494 220 G HA2 0.212 4.174 3.960 0.005 0.000 0.216 220 G HA3 0.212 4.174 3.960 0.005 0.000 0.216 220 G C 1.397 176.269 174.900 -0.046 0.000 1.140 220 G CA 0.830 45.916 45.100 -0.022 0.000 0.801 220 G HN 0.737 nan 8.290 nan 0.000 0.536 221 A N -0.169 122.626 122.820 -0.042 0.000 2.218 221 A HA 0.530 4.852 4.320 0.005 0.000 0.209 221 A C 0.923 178.438 177.584 -0.115 0.000 1.168 221 A CA 0.963 52.944 52.037 -0.092 0.000 0.804 221 A CB -0.228 18.719 19.000 -0.090 0.000 0.834 221 A HN 0.855 nan 8.150 nan 0.000 0.482 222 V N -3.481 116.348 119.914 -0.141 0.000 3.040 222 V HA 0.866 4.989 4.120 0.005 0.000 0.312 222 V C -0.744 175.216 176.094 -0.223 0.000 1.115 222 V CA -1.269 60.873 62.300 -0.262 0.000 0.998 222 V CB 1.780 33.253 31.823 -0.584 0.000 1.042 222 V HN 0.318 nan 8.190 nan 0.000 0.433 223 R N 0.990 121.382 120.500 -0.180 0.000 2.566 223 R HA 0.453 4.796 4.340 0.005 0.000 0.271 223 R C 0.241 176.605 176.300 0.108 0.000 1.071 223 R CA -0.520 55.555 56.100 -0.043 0.000 0.915 223 R CB 2.291 32.585 30.300 -0.011 0.000 1.228 223 R HN 0.859 nan 8.270 nan 0.000 0.449 224 E N 1.292 121.559 120.200 0.112 0.000 2.028 224 E HA -0.087 4.266 4.350 0.005 0.000 0.191 224 E C -0.052 176.621 176.600 0.122 0.000 0.988 224 E CA 1.862 58.363 56.400 0.169 0.000 0.799 224 E CB 0.061 29.834 29.700 0.121 0.000 0.755 224 E HN 0.741 nan 8.360 nan 0.000 0.447 225 D N -2.989 117.459 120.400 0.081 0.000 2.798 225 D HA 0.459 5.102 4.640 0.005 0.000 0.308 225 D C -0.864 175.449 176.300 0.021 0.000 1.187 225 D CA -0.735 53.297 54.000 0.053 0.000 1.033 225 D CB 1.823 42.664 40.800 0.069 0.000 1.445 225 D HN -0.077 nan 8.370 nan 0.000 0.550 226 T N -0.967 113.580 114.554 -0.011 0.000 3.401 226 T HA 0.433 4.786 4.350 0.005 0.000 0.405 226 T C -1.115 173.548 174.700 -0.062 0.000 1.688 226 T CA -0.248 61.837 62.100 -0.025 0.000 1.143 226 T CB 0.371 69.224 68.868 -0.026 0.000 1.526 226 T HN 0.921 nan 8.240 nan 0.000 0.472 227 T N 2.950 117.472 114.554 -0.053 0.000 2.900 227 T HA 0.581 4.934 4.350 0.005 0.000 0.307 227 T C 0.468 175.122 174.700 -0.077 0.000 1.065 227 T CA -0.497 61.560 62.100 -0.072 0.000 1.105 227 T CB 0.024 68.871 68.868 -0.034 0.000 0.979 227 T HN 0.563 nan 8.240 nan 0.000 0.544 228 I N 2.848 123.362 120.570 -0.093 0.000 2.315 228 I HA 0.261 4.433 4.170 0.005 0.000 0.291 228 I C 1.074 177.121 176.117 -0.117 0.000 1.006 228 I CA -0.291 60.944 61.300 -0.109 0.000 1.265 228 I CB 1.675 39.606 38.000 -0.115 0.000 1.387 228 I HN 0.787 nan 8.210 nan 0.000 0.475 229 S N 5.629 121.224 115.700 -0.175 0.000 2.549 229 S HA 0.370 4.843 4.470 0.005 0.000 0.225 229 S C -0.213 174.084 174.600 -0.505 0.000 1.039 229 S CA -0.073 57.988 58.200 -0.231 0.000 0.942 229 S CB 0.367 63.464 63.200 -0.172 0.000 0.881 229 S HN 0.457 nan 8.310 nan 0.000 0.503 230 L N 1.123 122.083 121.223 -0.438 0.000 2.545 230 L HA 0.607 4.950 4.340 0.005 0.000 0.258 230 L C -2.020 174.698 176.870 -0.253 0.000 0.942 230 L CA -0.415 54.144 54.840 -0.469 0.000 0.855 230 L CB 1.717 43.361 42.059 -0.693 0.000 1.374 230 L HN 0.036 nan 8.230 nan 0.000 0.411 231 I N 4.485 124.948 120.570 -0.177 0.000 2.378 231 I HA 0.538 4.711 4.170 0.005 0.000 0.291 231 I C -0.795 175.278 176.117 -0.073 0.000 0.992 231 I CA -0.847 60.389 61.300 -0.107 0.000 1.154 231 I CB 1.900 39.860 38.000 -0.068 0.000 1.315 231 I HN 0.265 nan 8.210 nan 0.000 0.448 232 V N 5.745 125.618 119.914 -0.069 0.000 2.304 232 V HA 0.204 4.327 4.120 0.005 0.000 0.278 232 V C -0.501 175.575 176.094 -0.031 0.000 1.018 232 V CA -0.600 61.669 62.300 -0.052 0.000 0.814 232 V CB 0.869 32.639 31.823 -0.090 0.000 1.021 232 V HN 0.603 nan 8.190 nan 0.000 0.440 233 H N 4.846 123.876 119.070 -0.066 0.000 2.562 233 H HA 0.626 5.184 4.556 0.004 0.000 0.314 233 H C -0.308 174.992 175.328 -0.047 0.000 1.079 233 H CA -0.223 55.791 56.048 -0.056 0.000 1.349 233 H CB 0.866 30.605 29.762 -0.038 0.000 1.432 233 H HN 0.559 nan 8.280 nan 0.000 0.479 234 L N 3.120 124.049 121.223 -0.490 0.000 2.472 234 L HA 0.488 4.831 4.340 0.005 0.000 0.256 234 L C 0.056 176.831 176.870 -0.158 0.000 1.111 234 L CA -0.551 54.123 54.840 -0.277 0.000 0.800 234 L CB 1.077 42.951 42.059 -0.308 0.000 1.286 234 L HN 0.703 nan 8.230 nan 0.000 0.479 251 Q N 0.437 120.249 119.800 0.020 0.000 3.246 251 Q HA -0.176 4.167 4.340 0.005 0.000 0.030 251 Q C -1.149 174.859 176.000 0.013 0.000 1.717 251 Q CA 1.507 57.316 55.803 0.010 0.000 0.236 251 Q CB -0.120 28.618 28.738 -0.000 0.000 0.599 251 Q HN 0.294 nan 8.270 nan 0.000 0.323 252 T N 0.624 115.177 114.554 -0.001 0.000 2.864 252 T HA 0.615 4.968 4.350 0.005 0.000 0.299 252 T C -1.992 172.695 174.700 -0.022 0.000 1.166 252 T CA -0.503 61.595 62.100 -0.003 0.000 1.007 252 T CB 1.765 70.637 68.868 0.007 0.000 1.219 252 T HN 0.477 nan 8.240 nan 0.000 0.506 253 Q N 3.017 122.799 119.800 -0.029 0.000 2.275 253 Q HA 0.476 4.819 4.340 0.005 0.000 0.258 253 Q C -1.693 174.279 176.000 -0.047 0.000 0.960 253 Q CA -0.676 55.100 55.803 -0.045 0.000 0.801 253 Q CB 1.091 29.794 28.738 -0.059 0.000 1.302 253 Q HN 0.526 nan 8.270 nan 0.000 0.433 254 L N 4.821 126.019 121.223 -0.041 0.000 2.462 254 L HA 0.274 4.617 4.340 0.005 0.000 0.272 254 L C -0.448 176.371 176.870 -0.085 0.000 1.166 254 L CA 0.953 55.770 54.840 -0.037 0.000 0.880 254 L CB 0.512 42.562 42.059 -0.016 0.000 1.142 254 L HN 0.584 nan 8.230 nan 0.000 0.473 255 I N 4.906 125.409 120.570 -0.111 0.000 2.493 255 I HA 0.248 4.421 4.170 0.005 0.000 0.279 255 I C -0.576 175.413 176.117 -0.214 0.000 1.045 255 I CA -0.539 60.592 61.300 -0.281 0.000 1.106 255 I CB 0.432 38.241 38.000 -0.318 0.000 1.216 255 I HN 0.543 nan 8.210 nan 0.000 0.459 256 F N 4.262 124.217 119.950 0.009 0.000 3.056 256 F HA -0.245 4.285 4.527 0.004 0.000 0.301 256 F C 0.311 176.119 175.800 0.013 0.000 0.907 256 F CA 0.094 58.103 58.000 0.015 0.000 1.113 256 F CB -1.424 37.590 39.000 0.024 0.000 1.123 256 F HN 0.686 nan 8.300 nan 0.000 0.661 257 D N -1.160 119.328 120.400 0.146 0.000 2.737 257 D HA -0.179 4.464 4.640 0.005 0.000 0.233 257 D C -0.212 176.140 176.300 0.087 0.000 1.155 257 D CA 0.981 55.037 54.000 0.093 0.000 0.667 257 D CB -1.243 39.608 40.800 0.084 0.000 1.060 257 D HN 0.250 nan 8.370 nan 0.000 0.427 258 V N 1.543 121.508 119.914 0.085 0.000 2.313 258 V HA 0.265 4.388 4.120 0.005 0.000 0.278 258 V C -1.854 174.257 176.094 0.028 0.000 1.017 258 V CA -1.415 60.922 62.300 0.060 0.000 0.823 258 V CB 1.770 33.636 31.823 0.073 0.000 1.010 258 V HN -0.075 nan 8.190 nan 0.000 0.443 259 P HA 0.127 nan 4.420 nan 0.000 0.266 259 P C -0.603 176.707 177.300 0.016 0.000 1.215 259 P CA 0.231 63.341 63.100 0.016 0.000 0.763 259 P CB 1.143 32.856 31.700 0.022 0.000 0.806 260 V N 7.141 127.053 119.914 -0.003 0.000 2.384 260 V HA 0.289 4.412 4.120 0.005 0.000 0.287 260 V C -2.089 173.995 176.094 -0.015 0.000 1.020 260 V CA -2.312 59.979 62.300 -0.016 0.000 0.850 260 V CB 1.621 33.413 31.823 -0.051 0.000 0.987 260 V HN 0.426 nan 8.190 nan 0.000 0.436 261 P HA 0.178 nan 4.420 nan 0.000 0.266 261 P C -0.795 176.482 177.300 -0.039 0.000 1.195 261 P CA 0.063 63.181 63.100 0.030 0.000 0.768 261 P CB 0.464 32.258 31.700 0.158 0.000 0.838 262 K N 2.742 123.138 120.400 -0.007 0.000 2.527 262 K HA 0.632 4.954 4.320 0.005 0.000 0.260 262 K C -1.573 175.032 176.600 0.007 0.000 0.937 262 K CA -0.935 55.340 56.287 -0.020 0.000 0.826 262 K CB 1.289 33.774 32.500 -0.025 0.000 1.359 262 K HN 0.384 nan 8.250 nan 0.000 0.434 263 I N -0.960 119.616 120.570 0.010 0.000 2.619 263 I HA 0.455 4.628 4.170 0.005 0.000 0.292 263 I C -0.858 175.284 176.117 0.041 0.000 1.100 263 I CA -0.402 60.914 61.300 0.026 0.000 1.043 263 I CB 2.302 40.321 38.000 0.032 0.000 1.239 263 I HN 0.380 nan 8.210 nan 0.000 0.420 264 T N 4.440 119.024 114.554 0.050 0.000 2.902 264 T HA 0.649 5.002 4.350 0.005 0.000 0.283 264 T C -0.758 173.985 174.700 0.070 0.000 1.009 264 T CA -0.651 61.503 62.100 0.089 0.000 1.051 264 T CB 1.959 70.878 68.868 0.085 0.000 0.999 264 T HN 0.696 nan 8.240 nan 0.000 0.474 265 V N 4.307 124.266 119.914 0.076 0.000 2.483 265 V HA 0.498 4.621 4.120 0.005 0.000 0.297 265 V C -2.740 173.413 176.094 0.098 0.000 1.027 265 V CA -2.604 59.735 62.300 0.066 0.000 0.855 265 V CB 1.665 33.511 31.823 0.039 0.000 0.995 265 V HN 0.634 nan 8.190 nan 0.000 0.424 266 P HA 0.145 nan 4.420 nan 0.000 0.261 266 P C -1.123 176.284 177.300 0.178 0.000 1.203 266 P CA 0.590 63.756 63.100 0.110 0.000 0.767 266 P CB -0.179 31.563 31.700 0.069 0.000 0.785 267 F N 3.776 123.727 119.950 0.001 0.000 2.443 267 F HA 0.421 4.951 4.527 0.004 0.000 0.335 267 F C 0.478 176.276 175.800 -0.003 0.000 1.104 267 F CA -0.848 57.148 58.000 -0.007 0.000 1.013 267 F CB 1.379 40.368 39.000 -0.018 0.000 1.136 267 F HN 0.039 nan 8.300 nan 0.000 0.470 268 K N 7.406 127.465 120.400 -0.568 0.000 2.579 268 K HA 0.404 4.726 4.320 0.005 0.000 0.225 268 K C 0.502 176.707 176.600 -0.658 0.000 0.992 268 K CA -0.183 55.849 56.287 -0.425 0.000 1.018 268 K CB 0.759 33.153 32.500 -0.178 0.000 1.249 268 K HN 0.835 nan 8.250 nan 0.000 0.489 269 V N 1.051 120.575 119.914 -0.650 0.000 0.671 269 V HA -0.367 3.755 4.120 0.005 0.000 0.092 269 V C 0.759 176.545 176.094 -0.514 0.000 1.074 269 V CA 1.765 63.781 62.300 -0.474 0.000 3.161 269 V CB -1.916 29.773 31.823 -0.223 0.000 0.350 269 V HN 0.739 nan 8.190 nan 0.000 0.326 270 G N 1.633 110.260 108.800 -0.289 0.000 4.519 270 G HA2 0.633 4.596 3.960 0.005 0.000 0.336 270 G HA3 0.633 4.596 3.960 0.005 0.000 0.336 270 G C -0.279 174.648 174.900 0.045 0.000 1.491 270 G CA 0.131 45.199 45.100 -0.053 0.000 1.008 270 G HN 0.898 nan 8.290 nan 0.000 0.515 271 R N 1.092 121.729 120.500 0.229 0.000 2.428 271 R HA 0.232 4.575 4.340 0.005 0.000 0.294 271 R C -0.286 176.195 176.300 0.301 0.000 1.000 271 R CA -0.726 55.569 56.100 0.325 0.000 0.960 271 R CB 0.801 31.402 30.300 0.501 0.000 1.076 271 R HN 0.354 nan 8.270 nan 0.000 0.475 272 N N 4.286 123.077 118.700 0.152 0.000 2.400 272 N HA -0.029 4.714 4.740 0.005 0.000 0.278 272 N C 0.770 176.313 175.510 0.055 0.000 1.247 272 N CA -0.172 52.932 53.050 0.089 0.000 0.970 272 N CB 0.445 38.968 38.487 0.059 0.000 1.312 272 N HN 0.612 nan 8.380 nan 0.000 0.488 273 L N 3.149 124.371 121.223 -0.001 0.000 2.341 273 L HA 0.017 4.360 4.340 0.005 0.000 0.214 273 L C 2.274 179.095 176.870 -0.081 0.000 1.115 273 L CA 0.501 55.281 54.840 -0.101 0.000 0.820 273 L CB -0.070 41.822 42.059 -0.278 0.000 0.944 273 L HN 0.631 nan 8.230 nan 0.000 0.452 274 A N -0.408 122.383 122.820 -0.049 0.000 2.014 274 A HA -0.129 4.194 4.320 0.005 0.000 0.218 274 A C 2.204 179.776 177.584 -0.020 0.000 1.163 274 A CA 0.905 52.915 52.037 -0.045 0.000 0.652 274 A CB -0.358 18.630 19.000 -0.021 0.000 0.808 274 A HN 0.297 nan 8.150 nan 0.000 0.449 275 I N 0.247 120.820 120.570 0.005 0.000 2.333 275 I HA -0.143 4.030 4.170 0.005 0.000 0.246 275 I C 1.905 178.034 176.117 0.020 0.000 1.106 275 I CA 1.146 62.463 61.300 0.028 0.000 1.411 275 I CB -0.338 37.685 38.000 0.039 0.000 1.082 275 I HN 0.196 nan 8.210 nan 0.000 0.420 276 I N 1.066 121.641 120.570 0.007 0.000 2.264 276 I HA -0.289 3.883 4.170 0.005 0.000 0.248 276 I C 2.606 178.713 176.117 -0.016 0.000 1.111 276 I CA 1.631 62.934 61.300 0.004 0.000 1.382 276 I CB -1.175 36.825 38.000 0.002 0.000 1.060 276 I HN 0.193 nan 8.210 nan 0.000 0.418 277 I N 0.568 121.108 120.570 -0.051 0.000 2.286 277 I HA -0.217 3.956 4.170 0.005 0.000 0.245 277 I C 2.488 178.562 176.117 -0.072 0.000 1.104 277 I CA 0.930 62.183 61.300 -0.080 0.000 1.397 277 I CB -0.353 37.571 38.000 -0.127 0.000 1.072 277 I HN 0.202 nan 8.210 nan 0.000 0.417 278 E N 0.533 120.693 120.200 -0.065 0.000 2.048 278 E HA -0.254 4.098 4.350 0.005 0.000 0.202 278 E C 2.317 178.973 176.600 0.093 0.000 1.021 278 E CA 2.018 58.415 56.400 -0.005 0.000 0.825 278 E CB -0.249 29.496 29.700 0.075 0.000 0.756 278 E HN 0.260 nan 8.360 nan 0.000 0.454 279 V N 1.204 121.160 119.914 0.071 0.000 2.343 279 V HA -0.295 3.828 4.120 0.005 0.000 0.247 279 V C 2.308 178.440 176.094 0.064 0.000 1.051 279 V CA 1.707 64.048 62.300 0.069 0.000 1.036 279 V CB -0.839 31.015 31.823 0.051 0.000 0.654 279 V HN 0.364 nan 8.190 nan 0.000 0.451 280 A N 0.264 123.109 122.820 0.042 0.000 1.884 280 A HA -0.281 4.041 4.320 0.005 0.000 0.219 280 A C 2.446 180.080 177.584 0.084 0.000 1.197 280 A CA 2.803 54.868 52.037 0.046 0.000 0.637 280 A CB -1.004 17.996 19.000 -0.000 0.000 0.827 280 A HN 0.610 nan 8.150 nan 0.000 0.450 281 A N -1.150 121.707 122.820 0.061 0.000 1.855 281 A HA -0.103 4.220 4.320 0.005 0.000 0.215 281 A C 2.291 179.982 177.584 0.178 0.000 1.191 281 A CA 1.889 53.983 52.037 0.095 0.000 0.613 281 A CB -0.587 18.435 19.000 0.036 0.000 0.829 281 A HN 0.525 nan 8.150 nan 0.000 0.442 282 M N -0.556 119.139 119.600 0.159 0.000 2.108 282 M HA -0.226 4.257 4.480 0.005 0.000 0.257 282 M C 2.131 178.480 176.300 0.082 0.000 1.071 282 M CA 1.972 57.327 55.300 0.092 0.000 1.093 282 M CB -0.441 32.178 32.600 0.031 0.000 1.345 282 M HN 0.649 nan 8.290 nan 0.000 0.403 283 N N -0.550 118.212 118.700 0.104 0.000 2.300 283 N HA -0.114 4.629 4.740 0.005 0.000 0.179 283 N C 1.698 177.281 175.510 0.121 0.000 1.016 283 N CA 0.517 53.620 53.050 0.089 0.000 0.876 283 N CB 0.113 38.650 38.487 0.083 0.000 0.979 283 N HN 0.247 nan 8.380 nan 0.000 0.432 284 F N 2.140 122.103 119.950 0.021 0.000 2.186 284 F HA -0.052 4.478 4.527 0.006 0.000 0.299 284 F C 2.552 178.369 175.800 0.028 0.000 1.090 284 F CA 1.015 59.028 58.000 0.022 0.000 1.307 284 F CB -0.087 38.921 39.000 0.013 0.000 1.019 284 F HN -0.099 nan 8.300 nan 0.000 0.489 285 R N 0.507 121.107 120.500 0.167 0.000 2.062 285 R HA -0.038 4.305 4.340 0.005 0.000 0.229 285 R C 2.404 178.686 176.300 -0.030 0.000 1.128 285 R CA 1.318 57.447 56.100 0.047 0.000 0.960 285 R CB -0.713 29.657 30.300 0.118 0.000 0.855 285 R HN 0.299 nan 8.270 nan 0.000 0.432 286 A N 1.237 124.059 122.820 0.002 0.000 1.883 286 A HA -0.220 4.103 4.320 0.005 0.000 0.217 286 A C 2.108 179.738 177.584 0.076 0.000 1.186 286 A CA 1.780 53.840 52.037 0.039 0.000 0.624 286 A CB -0.586 18.411 19.000 -0.005 0.000 0.822 286 A HN 0.399 nan 8.150 nan 0.000 0.444 287 K N -0.087 120.304 120.400 -0.015 0.000 2.063 287 K HA -0.175 4.148 4.320 0.005 0.000 0.208 287 K C 2.373 178.901 176.600 -0.120 0.000 1.048 287 K CA 1.739 57.993 56.287 -0.054 0.000 0.928 287 K CB -0.195 32.243 32.500 -0.104 0.000 0.713 287 K HN 0.626 nan 8.250 nan 0.000 0.442 288 S N -0.010 115.548 115.700 -0.237 0.000 2.447 288 S HA -0.096 4.377 4.470 0.005 0.000 0.233 288 S C 1.642 176.177 174.600 -0.108 0.000 1.006 288 S CA 0.847 58.897 58.200 -0.250 0.000 0.957 288 S CB -0.074 62.886 63.200 -0.400 0.000 0.773 288 S HN 0.272 nan 8.310 nan 0.000 0.507 289 M N 0.581 120.165 119.600 -0.027 0.000 2.494 289 M HA 0.302 4.785 4.480 0.005 0.000 0.232 289 M C 1.377 177.658 176.300 -0.032 0.000 1.137 289 M CA 0.568 55.890 55.300 0.036 0.000 1.012 289 M CB 0.551 33.249 32.600 0.164 0.000 1.567 289 M HN 0.612 nan 8.290 nan 0.000 0.486 290 G N -0.239 108.508 108.800 -0.088 0.000 2.184 290 G HA2 -0.234 3.729 3.960 0.005 0.000 0.206 290 G HA3 -0.234 3.729 3.960 0.005 0.000 0.206 290 G C -0.400 174.313 174.900 -0.311 0.000 0.995 290 G CA -0.618 44.340 45.100 -0.236 0.000 0.651 290 G HN 0.437 nan 8.290 nan 0.000 0.511 291 Y N 0.054 120.334 120.300 -0.034 0.000 2.409 291 Y HA 0.680 5.232 4.550 0.004 0.000 0.339 291 Y C 0.846 176.736 175.900 -0.016 0.000 1.033 291 Y CA -0.349 57.740 58.100 -0.018 0.000 1.094 291 Y CB 2.045 40.494 38.460 -0.018 0.000 1.210 291 Y HN 0.053 nan 8.280 nan 0.000 0.456 292 D N 0.809 121.305 120.400 0.159 0.000 2.618 292 D HA 0.182 4.825 4.640 0.005 0.000 0.278 292 D C 1.231 177.581 176.300 0.083 0.000 1.203 292 D CA 1.304 55.356 54.000 0.086 0.000 1.073 292 D CB 0.953 41.781 40.800 0.047 0.000 1.632 292 D HN 0.645 nan 8.370 nan 0.000 0.473 293 A N -0.665 122.215 122.820 0.101 0.000 2.826 293 A HA -0.225 4.098 4.320 0.005 0.000 0.216 293 A C 1.814 179.468 177.584 0.116 0.000 0.684 293 A CA 1.840 53.938 52.037 0.101 0.000 1.579 293 A CB -2.326 16.716 19.000 0.070 0.000 1.169 293 A HN 0.298 nan 8.150 nan 0.000 0.672 294 T N 0.555 115.155 114.554 0.076 0.000 2.708 294 T HA -0.129 4.224 4.350 0.005 0.000 0.266 294 T C 1.745 176.525 174.700 0.133 0.000 1.037 294 T CA 1.811 63.956 62.100 0.076 0.000 1.146 294 T CB -0.288 68.597 68.868 0.029 0.000 0.865 294 T HN 0.699 nan 8.240 nan 0.000 0.435 295 K N 0.489 120.948 120.400 0.099 0.000 2.097 295 K HA -0.049 4.274 4.320 0.005 0.000 0.206 295 K C 2.584 179.252 176.600 0.113 0.000 1.049 295 K CA 1.351 57.691 56.287 0.087 0.000 0.933 295 K CB -0.302 32.228 32.500 0.049 0.000 0.717 295 K HN 0.234 nan 8.250 nan 0.000 0.442 296 T N 1.032 115.668 114.554 0.138 0.000 2.777 296 T HA -0.130 4.223 4.350 0.005 0.000 0.266 296 T C 1.445 176.229 174.700 0.140 0.000 1.040 296 T CA 1.090 63.269 62.100 0.132 0.000 1.141 296 T CB -0.274 68.673 68.868 0.131 0.000 0.868 296 T HN 0.205 nan 8.240 nan 0.000 0.444 297 F N 1.969 121.942 119.950 0.039 0.000 2.113 297 F HA -0.025 4.506 4.527 0.006 0.000 0.297 297 F C 2.322 178.140 175.800 0.030 0.000 1.103 297 F CA 1.318 59.338 58.000 0.033 0.000 1.248 297 F CB -0.254 38.761 39.000 0.025 0.000 0.999 297 F HN 0.032 nan 8.300 nan 0.000 0.475 298 E N 0.649 120.985 120.200 0.227 0.000 2.097 298 E HA -0.256 4.097 4.350 0.005 0.000 0.196 298 E C 2.259 178.844 176.600 -0.026 0.000 1.000 298 E CA 1.635 58.088 56.400 0.088 0.000 0.804 298 E CB -0.255 29.509 29.700 0.107 0.000 0.740 298 E HN 0.369 nan 8.360 nan 0.000 0.454 299 K N 0.005 120.409 120.400 0.007 0.000 2.032 299 K HA -0.169 4.154 4.320 0.005 0.000 0.209 299 K C 1.762 178.367 176.600 0.008 0.000 1.048 299 K CA 1.786 58.082 56.287 0.014 0.000 0.927 299 K CB -0.145 32.407 32.500 0.087 0.000 0.712 299 K HN 0.186 nan 8.250 nan 0.000 0.441 300 N N 0.512 119.176 118.700 -0.060 0.000 2.142 300 N HA -0.168 4.575 4.740 0.005 0.000 0.186 300 N C 1.754 177.151 175.510 -0.189 0.000 1.023 300 N CA 0.727 53.715 53.050 -0.103 0.000 0.852 300 N CB -0.092 38.277 38.487 -0.198 0.000 0.998 300 N HN 0.041 nan 8.380 nan 0.000 0.424 301 L N 1.924 122.927 121.223 -0.366 0.000 1.989 301 L HA -0.178 4.165 4.340 0.005 0.000 0.211 301 L C 1.525 178.306 176.870 -0.149 0.000 1.071 301 L CA 1.797 56.453 54.840 -0.307 0.000 0.749 301 L CB -0.967 40.910 42.059 -0.302 0.000 0.890 301 L HN 0.079 nan 8.230 nan 0.000 0.431 302 N N -1.231 117.385 118.700 -0.140 0.000 2.018 302 N HA -0.237 4.506 4.740 0.005 0.000 0.196 302 N C 1.943 177.347 175.510 -0.176 0.000 1.043 302 N CA 1.836 54.788 53.050 -0.162 0.000 0.856 302 N CB -0.323 38.032 38.487 -0.219 0.000 1.042 302 N HN 0.483 nan 8.380 nan 0.000 0.423 303 H N -0.081 118.957 119.070 -0.053 0.000 2.387 303 H HA -0.083 4.472 4.556 -0.000 0.000 0.299 303 H C 2.033 177.344 175.328 -0.028 0.000 1.099 303 H CA 0.814 56.842 56.048 -0.033 0.000 1.315 303 H CB -0.357 29.384 29.762 -0.036 0.000 1.380 303 H HN 0.199 nan 8.280 nan 0.000 0.513 304 L N 0.487 121.738 121.223 0.047 0.000 2.093 304 L HA -0.151 4.192 4.340 0.005 0.000 0.208 304 L C 2.128 179.001 176.870 0.006 0.000 1.085 304 L CA 0.944 55.792 54.840 0.014 0.000 0.755 304 L CB -0.367 41.670 42.059 -0.036 0.000 0.904 304 L HN 0.130 nan 8.230 nan 0.000 0.435 305 I N 0.118 120.677 120.570 -0.019 0.000 2.163 305 I HA -0.161 4.012 4.170 0.005 0.000 0.240 305 I C 1.909 178.018 176.117 -0.013 0.000 1.081 305 I CA 0.815 62.101 61.300 -0.022 0.000 1.353 305 I CB -0.651 37.327 38.000 -0.037 0.000 1.054 305 I HN 0.151 nan 8.210 nan 0.000 0.407 306 E N -0.864 119.332 120.200 -0.008 0.000 4.599 306 E HA -0.013 4.339 4.350 0.005 0.000 0.511 306 E C 1.782 178.428 176.600 0.076 0.000 1.366 306 E CA 0.639 57.046 56.400 0.012 0.000 3.281 306 E CB -0.060 29.643 29.700 0.006 0.000 1.717 306 E HN 0.302 nan 8.360 nan 0.000 0.617 307 H N -0.611 118.471 119.070 0.020 0.000 2.284 307 H HA 0.027 4.585 4.556 0.002 0.000 0.314 307 H C 0.496 175.853 175.328 0.047 0.000 1.058 307 H CA 0.268 56.331 56.048 0.026 0.000 1.394 307 H CB 0.098 29.872 29.762 0.020 0.000 1.431 307 H HN 0.332 nan 8.280 nan 0.000 0.537 308 N N 0.000 118.826 118.700 0.210 0.000 1.763 308 N HA 0.000 4.743 4.740 0.005 0.000 0.220 308 N CA 0.000 53.129 53.050 0.132 0.000 0.885 308 N CB 0.000 38.559 38.487 0.121 0.000 1.341 308 N HN 0.000 nan 8.380 nan 0.000 0.667