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 2r83_1_A DATA FIRST_RESID 140 DATA SEQUENCE EKLGKLQYSL DYDFQNNQLL VGIIQAAELP ALDMGGTSDP YVKVFLLPDK DATA SEQUENCE KKKFETKVHR KTLNPVFNEQ FTFKVPYSEL AGKTLVMAVY DFDRFSKHDI DATA SEQUENCE IGEFKVPMNT VDFGHVTEEW RDLQSAEKEE QEKLGDICFS LRYVPTAGKL DATA SEQUENCE TVVILEAKNL KKMDVGGLSD PYVKIHLMQN GKRLKKKKTT IKKNTLNPYY DATA SEQUENCE NESFSFEVPF EQIQKVQVVV TVLDYDKIGK NDAIGKVFVG YNSTGAELRH DATA SEQUENCE WSDMLANPRR PIAQWHTLQV EEEVDAMLA 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 140 E HA 0.000 nan 4.350 nan 0.000 0.291 140 E C 0.000 176.603 176.600 0.005 0.000 1.382 140 E CA 0.000 56.402 56.400 0.004 0.000 0.976 140 E CB 0.000 29.702 29.700 0.004 0.000 0.812 141 K N 4.904 125.306 120.400 0.004 0.000 2.315 141 K HA 0.261 4.577 4.320 -0.007 0.000 0.291 141 K C 0.466 177.073 176.600 0.011 0.000 1.074 141 K CA 0.145 56.435 56.287 0.005 0.000 0.936 141 K CB 0.579 33.080 32.500 0.002 0.000 1.049 141 K HN 0.475 nan 8.250 nan 0.000 0.471 142 L N 1.913 123.146 121.223 0.016 0.000 3.135 142 L HA 0.240 4.576 4.340 -0.007 0.000 0.279 142 L C 0.668 177.561 176.870 0.038 0.000 1.200 142 L CA -0.358 54.497 54.840 0.024 0.000 1.016 142 L CB 0.580 42.651 42.059 0.021 0.000 1.391 142 L HN 0.970 nan 8.230 nan 0.000 0.588 143 G N 1.226 110.048 108.800 0.036 0.000 2.710 143 G HA2 -0.151 3.805 3.960 -0.007 0.000 0.668 143 G HA3 -0.151 3.805 3.960 -0.007 0.000 0.668 143 G C -0.937 174.010 174.900 0.079 0.000 1.320 143 G CA -0.821 44.313 45.100 0.058 0.000 0.860 143 G HN 0.103 nan 8.290 nan 0.000 0.538 144 K N -0.995 119.492 120.400 0.145 0.000 2.281 144 K HA 0.800 5.116 4.320 -0.007 0.000 0.242 144 K C -0.883 175.923 176.600 0.344 0.000 0.971 144 K CA -0.945 55.489 56.287 0.244 0.000 0.834 144 K CB 2.514 35.209 32.500 0.325 0.000 1.181 144 K HN 0.676 nan 8.250 nan 0.000 0.435 145 L N 1.045 122.431 121.223 0.271 0.000 2.410 145 L HA 0.302 4.638 4.340 -0.007 0.000 0.270 145 L C -1.283 175.565 176.870 -0.038 0.000 0.983 145 L CA -0.195 54.723 54.840 0.130 0.000 0.822 145 L CB 2.053 44.163 42.059 0.084 0.000 1.285 145 L HN 0.638 nan 8.230 nan 0.000 0.409 146 Q N 3.685 123.236 119.800 -0.416 0.000 2.325 146 Q HA 0.476 4.812 4.340 -0.007 0.000 0.262 146 Q C -1.864 174.017 176.000 -0.198 0.000 0.968 146 Q CA -0.653 54.714 55.803 -0.727 0.000 0.877 146 Q CB 1.374 29.197 28.738 -1.527 0.000 1.253 146 Q HN 0.690 nan 8.270 nan 0.000 0.448 147 Y N 0.119 120.286 120.300 -0.223 0.000 2.638 147 Y HA 0.773 5.316 4.550 -0.011 0.000 0.339 147 Y C -1.293 174.576 175.900 -0.052 0.000 1.084 147 Y CA -1.214 56.840 58.100 -0.077 0.000 1.068 147 Y CB 1.165 39.643 38.460 0.030 0.000 1.294 147 Y HN 0.471 nan 8.280 nan 0.000 0.480 148 S N 1.934 117.589 115.700 -0.075 0.000 2.542 148 S HA 0.820 5.286 4.470 -0.007 0.000 0.293 148 S C -1.914 172.728 174.600 0.071 0.000 1.089 148 S CA -0.626 57.486 58.200 -0.147 0.000 0.961 148 S CB 2.057 65.204 63.200 -0.089 0.000 1.062 148 S HN 0.974 nan 8.310 nan 0.000 0.483 149 L N 1.731 122.973 121.223 0.031 0.000 2.464 149 L HA 0.843 5.179 4.340 -0.007 0.000 0.266 149 L C -1.746 175.193 176.870 0.115 0.000 0.965 149 L CA -0.033 54.906 54.840 0.165 0.000 0.833 149 L CB 1.964 44.181 42.059 0.264 0.000 1.296 149 L HN 1.095 nan 8.230 nan 0.000 0.405 150 D N 2.359 122.864 120.400 0.175 0.000 2.769 150 D HA 0.275 4.911 4.640 -0.007 0.000 0.219 150 D C -2.111 174.293 176.300 0.172 0.000 1.245 150 D CA -0.272 53.828 54.000 0.167 0.000 0.801 150 D CB 1.221 42.052 40.800 0.051 0.000 1.598 150 D HN 0.386 nan 8.370 nan 0.000 0.485 151 Y N 2.416 122.753 120.300 0.061 0.000 2.335 151 Y HA 0.379 4.925 4.550 -0.008 0.000 0.339 151 Y C -0.681 174.989 175.900 -0.383 0.000 0.987 151 Y CA -0.712 57.244 58.100 -0.241 0.000 1.140 151 Y CB 1.398 39.494 38.460 -0.607 0.000 1.173 151 Y HN 0.321 nan 8.280 nan 0.000 0.486 152 D N 5.491 125.367 120.400 -0.873 0.000 2.494 152 D HA 0.071 4.707 4.640 -0.007 0.000 0.217 152 D C 0.234 176.205 176.300 -0.548 0.000 1.153 152 D CA -0.046 53.650 54.000 -0.507 0.000 0.954 152 D CB -0.220 40.383 40.800 -0.328 0.000 1.034 152 D HN 0.516 nan 8.370 nan 0.000 0.518 153 F N 1.170 121.067 119.950 -0.088 0.000 2.373 153 F HA -0.174 4.349 4.527 -0.007 0.000 0.300 153 F C 2.355 178.155 175.800 0.001 0.000 1.080 153 F CA 0.836 58.874 58.000 0.064 0.000 1.417 153 F CB -0.106 38.922 39.000 0.046 0.000 1.070 153 F HN 0.424 nan 8.300 nan 0.000 0.546 154 Q N -0.024 119.840 119.800 0.106 0.000 1.990 154 Q HA -0.115 4.221 4.340 -0.007 0.000 0.200 154 Q C 1.295 177.306 176.000 0.018 0.000 0.980 154 Q CA 1.250 57.087 55.803 0.056 0.000 0.832 154 Q CB -0.459 28.293 28.738 0.022 0.000 0.897 154 Q HN 0.439 nan 8.270 nan 0.000 0.427 155 N N 0.877 119.550 118.700 -0.045 0.000 2.235 155 N HA 0.021 4.757 4.740 -0.007 0.000 0.209 155 N C -0.685 174.786 175.510 -0.066 0.000 1.122 155 N CA -0.032 52.988 53.050 -0.050 0.000 0.845 155 N CB 0.227 38.671 38.487 -0.070 0.000 1.004 155 N HN 0.154 nan 8.380 nan 0.000 0.499 156 N N 2.155 120.806 118.700 -0.081 0.000 2.667 156 N HA -0.214 4.522 4.740 -0.007 0.000 0.263 156 N C -0.919 174.521 175.510 -0.116 0.000 1.038 156 N CA 0.759 53.800 53.050 -0.014 0.000 0.749 156 N CB -0.809 37.766 38.487 0.146 0.000 0.892 156 N HN 0.562 nan 8.380 nan 0.000 0.546 157 Q N -1.418 118.093 119.800 -0.481 0.000 2.391 157 Q HA 0.593 4.929 4.340 -0.007 0.000 0.279 157 Q C -1.601 174.115 176.000 -0.473 0.000 1.028 157 Q CA -1.199 54.435 55.803 -0.280 0.000 0.836 157 Q CB 1.460 30.116 28.738 -0.137 0.000 1.414 157 Q HN 0.145 nan 8.270 nan 0.000 0.397 158 L N 2.478 123.666 121.223 -0.058 0.000 2.276 158 L HA 0.456 4.792 4.340 -0.007 0.000 0.286 158 L C -1.368 175.586 176.870 0.140 0.000 1.061 158 L CA -0.374 54.523 54.840 0.095 0.000 0.807 158 L CB 1.028 43.281 42.059 0.322 0.000 1.177 158 L HN 0.680 nan 8.230 nan 0.000 0.429 159 L N 6.359 127.636 121.223 0.089 0.000 2.272 159 L HA 0.531 4.867 4.340 -0.007 0.000 0.289 159 L C -0.789 176.187 176.870 0.176 0.000 1.032 159 L CA -0.801 54.091 54.840 0.087 0.000 0.810 159 L CB 1.521 43.581 42.059 0.001 0.000 1.205 159 L HN 0.304 nan 8.230 nan 0.000 0.422 160 V N 2.123 122.177 119.914 0.233 0.000 2.448 160 V HA 0.627 4.743 4.120 -0.007 0.000 0.295 160 V C 0.470 176.705 176.094 0.235 0.000 1.025 160 V CA -0.503 61.976 62.300 0.299 0.000 0.859 160 V CB 1.710 33.803 31.823 0.450 0.000 0.988 160 V HN 0.865 nan 8.190 nan 0.000 0.431 161 G N 5.010 113.925 108.800 0.192 0.000 2.417 161 G HA2 0.654 4.610 3.960 -0.007 0.000 0.320 161 G HA3 0.654 4.610 3.960 -0.007 0.000 0.320 161 G C -0.755 174.240 174.900 0.159 0.000 1.204 161 G CA -0.448 44.717 45.100 0.109 0.000 0.923 161 G HN 0.478 nan 8.290 nan 0.000 0.466 162 I N 5.047 125.703 120.570 0.143 0.000 2.347 162 I HA 0.175 4.341 4.170 -0.007 0.000 0.283 162 I C 0.735 176.925 176.117 0.123 0.000 1.058 162 I CA -0.735 60.647 61.300 0.136 0.000 1.202 162 I CB 1.082 39.144 38.000 0.103 0.000 1.386 162 I HN 0.355 nan 8.210 nan 0.000 0.475 163 I N 4.336 124.948 120.570 0.069 0.000 2.235 163 I HA -0.050 4.116 4.170 -0.007 0.000 0.241 163 I C 0.977 177.151 176.117 0.096 0.000 1.085 163 I CA 1.230 62.548 61.300 0.029 0.000 1.378 163 I CB -0.537 37.393 38.000 -0.117 0.000 1.076 163 I HN 0.663 nan 8.210 nan 0.000 0.415 164 Q N -0.118 119.717 119.800 0.058 0.000 2.829 164 Q HA 0.718 5.054 4.340 -0.007 0.000 0.296 164 Q C -1.769 174.288 176.000 0.095 0.000 0.893 164 Q CA -0.947 54.911 55.803 0.091 0.000 0.772 164 Q CB 2.031 30.750 28.738 -0.031 0.000 1.489 164 Q HN 0.072 nan 8.270 nan 0.000 0.420 165 A N 0.194 123.129 122.820 0.192 0.000 2.413 165 A HA 1.015 5.331 4.320 -0.007 0.000 0.307 165 A C -1.336 176.429 177.584 0.301 0.000 1.087 165 A CA -0.092 52.112 52.037 0.278 0.000 0.750 165 A CB 1.977 21.157 19.000 0.299 0.000 1.296 165 A HN 1.133 nan 8.150 nan 0.000 0.423 166 A N 0.242 123.279 122.820 0.361 0.000 2.515 166 A HA 0.753 5.069 4.320 -0.007 0.000 0.296 166 A C -0.150 177.504 177.584 0.116 0.000 1.094 166 A CA -0.175 51.992 52.037 0.217 0.000 0.718 166 A CB 0.383 19.480 19.000 0.162 0.000 1.307 166 A HN 1.256 nan 8.150 nan 0.000 0.408 167 E N -0.059 120.177 120.200 0.059 0.000 2.440 167 E HA -0.186 4.160 4.350 -0.007 0.000 0.246 167 E C -0.479 176.151 176.600 0.051 0.000 1.165 167 E CA 0.477 56.898 56.400 0.035 0.000 0.726 167 E CB -1.548 28.153 29.700 0.002 0.000 1.271 167 E HN 0.550 nan 8.360 nan 0.000 0.397 168 L N 1.215 122.481 121.223 0.071 0.000 2.485 168 L HA 0.150 4.486 4.340 -0.007 0.000 0.275 168 L C -1.204 175.700 176.870 0.055 0.000 1.207 168 L CA -1.571 53.314 54.840 0.074 0.000 0.855 168 L CB -0.324 41.793 42.059 0.096 0.000 1.114 168 L HN -0.041 nan 8.230 nan 0.000 0.485 169 P HA -0.035 nan 4.420 nan 0.000 0.261 169 P C -0.792 176.533 177.300 0.042 0.000 1.173 169 P CA -0.173 62.949 63.100 0.037 0.000 0.760 169 P CB 0.597 32.316 31.700 0.032 0.000 0.783 170 A N 4.763 127.603 122.820 0.034 0.000 2.354 170 A HA 0.321 4.637 4.320 -0.007 0.000 0.281 170 A C 0.279 177.883 177.584 0.034 0.000 1.174 170 A CA -0.472 51.586 52.037 0.036 0.000 0.828 170 A CB -0.372 18.645 19.000 0.029 0.000 1.099 170 A HN 0.460 nan 8.150 nan 0.000 0.516 171 L N 2.122 123.369 121.223 0.041 0.000 2.467 171 L HA 0.158 4.494 4.340 -0.007 0.000 0.270 171 L C 1.113 178.001 176.870 0.031 0.000 1.205 171 L CA 0.901 55.764 54.840 0.038 0.000 0.828 171 L CB 0.508 42.596 42.059 0.047 0.000 1.101 171 L HN 0.843 nan 8.230 nan 0.000 0.479 172 D N 0.527 120.943 120.400 0.026 0.000 2.479 172 D HA -0.018 4.618 4.640 -0.007 0.000 0.216 172 D C 1.135 177.448 176.300 0.023 0.000 1.110 172 D CA 0.212 54.225 54.000 0.022 0.000 0.841 172 D CB -0.060 40.750 40.800 0.017 0.000 1.040 172 D HN 0.508 nan 8.370 nan 0.000 0.505 173 M N -1.340 118.276 119.600 0.026 0.000 2.337 173 M HA 0.551 5.027 4.480 -0.007 0.000 0.256 173 M C 1.218 177.539 176.300 0.034 0.000 1.075 173 M CA 0.895 56.212 55.300 0.027 0.000 1.024 173 M CB 1.320 33.935 32.600 0.025 0.000 1.429 173 M HN -0.089 nan 8.290 nan 0.000 0.497 174 G N -0.894 107.929 108.800 0.038 0.000 2.613 174 G HA2 0.530 4.486 3.960 -0.007 0.000 0.208 174 G HA3 0.530 4.486 3.960 -0.007 0.000 0.208 174 G C 0.975 175.901 174.900 0.044 0.000 1.318 174 G CA 0.343 45.470 45.100 0.045 0.000 0.559 174 G HN 0.793 nan 8.290 nan 0.000 1.015 175 G N -0.554 108.272 108.800 0.043 0.000 2.981 175 G HA2 -0.038 3.918 3.960 -0.007 0.000 0.199 175 G HA3 -0.038 3.918 3.960 -0.007 0.000 0.199 175 G C 0.723 175.652 174.900 0.048 0.000 1.586 175 G CA 0.809 45.934 45.100 0.041 0.000 1.162 175 G HN 1.408 nan 8.290 nan 0.000 0.538 176 T N -1.172 113.417 114.554 0.058 0.000 2.708 176 T HA 0.814 5.160 4.350 -0.007 0.000 0.256 176 T C -0.032 174.721 174.700 0.089 0.000 0.946 176 T CA 0.432 62.574 62.100 0.070 0.000 1.039 176 T CB 1.716 70.627 68.868 0.071 0.000 1.557 176 T HN 1.151 nan 8.240 nan 0.000 0.576 177 S N -0.172 115.594 115.700 0.111 0.000 2.607 177 S HA 0.554 5.020 4.470 -0.007 0.000 0.273 177 S C -1.810 172.901 174.600 0.186 0.000 1.148 177 S CA -0.907 57.382 58.200 0.148 0.000 0.833 177 S CB 1.664 64.955 63.200 0.153 0.000 1.130 177 S HN 0.711 nan 8.310 nan 0.000 0.470 178 D N 3.083 123.634 120.400 0.251 0.000 2.483 178 D HA 0.278 4.914 4.640 -0.007 0.000 0.281 178 D C -2.520 174.026 176.300 0.410 0.000 1.174 178 D CA -1.183 52.998 54.000 0.300 0.000 0.938 178 D CB 1.092 42.105 40.800 0.354 0.000 1.002 178 D HN 0.208 nan 8.370 nan 0.000 0.501 179 P HA 0.134 nan 4.420 nan 0.000 0.275 179 P C -0.866 176.858 177.300 0.706 0.000 1.228 179 P CA -0.154 63.245 63.100 0.498 0.000 0.786 179 P CB 0.777 32.705 31.700 0.381 0.000 0.927 180 Y N -0.462 120.080 120.300 0.402 0.000 2.656 180 Y HA 0.631 5.178 4.550 -0.004 0.000 0.334 180 Y C -1.885 174.104 175.900 0.148 0.000 1.179 180 Y CA -1.570 56.717 58.100 0.311 0.000 1.050 180 Y CB 0.406 39.010 38.460 0.241 0.000 1.308 180 Y HN 0.122 nan 8.280 nan 0.000 0.456 181 V N 2.553 122.406 119.914 -0.102 0.000 2.555 181 V HA 0.490 4.606 4.120 -0.007 0.000 0.302 181 V C -0.523 175.513 176.094 -0.097 0.000 1.038 181 V CA -1.203 60.997 62.300 -0.166 0.000 0.887 181 V CB 1.702 33.358 31.823 -0.278 0.000 0.991 181 V HN 0.720 nan 8.190 nan 0.000 0.434 182 K N 2.823 123.199 120.400 -0.041 0.000 2.159 182 K HA 0.740 5.056 4.320 -0.007 0.000 0.266 182 K C -1.303 175.350 176.600 0.088 0.000 0.975 182 K CA -0.556 55.739 56.287 0.013 0.000 0.865 182 K CB 2.203 34.726 32.500 0.038 0.000 1.087 182 K HN 0.460 nan 8.250 nan 0.000 0.446 183 V N 5.047 124.982 119.914 0.036 0.000 2.531 183 V HA 0.552 4.668 4.120 -0.007 0.000 0.301 183 V C -0.791 175.485 176.094 0.304 0.000 1.034 183 V CA -0.847 61.492 62.300 0.065 0.000 0.865 183 V CB 0.648 32.418 31.823 -0.088 0.000 0.995 183 V HN 0.754 nan 8.190 nan 0.000 0.424 184 F N 2.981 122.939 119.950 0.014 0.000 2.711 184 F HA 0.815 5.339 4.527 -0.005 0.000 0.313 184 F C -1.721 173.882 175.800 -0.328 0.000 1.141 184 F CA -1.496 56.456 58.000 -0.079 0.000 0.941 184 F CB 1.627 40.559 39.000 -0.112 0.000 1.349 184 F HN 0.225 nan 8.300 nan 0.000 0.464 185 L N 3.221 124.252 121.223 -0.320 0.000 2.298 185 L HA 0.500 4.836 4.340 -0.007 0.000 0.284 185 L C -0.535 176.263 176.870 -0.120 0.000 1.013 185 L CA -0.747 53.850 54.840 -0.405 0.000 0.824 185 L CB 1.606 43.319 42.059 -0.576 0.000 1.221 185 L HN 0.571 nan 8.230 nan 0.000 0.418 186 L N 5.287 126.436 121.223 -0.123 0.000 2.452 186 L HA 0.227 4.563 4.340 -0.007 0.000 0.267 186 L C -1.211 175.624 176.870 -0.059 0.000 1.188 186 L CA -1.230 53.596 54.840 -0.024 0.000 0.821 186 L CB 0.812 42.844 42.059 -0.044 0.000 1.102 186 L HN 0.437 nan 8.230 nan 0.000 0.470 187 P HA 0.023 nan 4.420 nan 0.000 0.257 187 P C -0.548 176.756 177.300 0.006 0.000 1.281 187 P CA 0.210 63.307 63.100 -0.006 0.000 0.826 187 P CB 0.317 32.007 31.700 -0.017 0.000 1.237 188 D N 1.486 121.890 120.400 0.008 0.000 2.557 188 D HA 0.073 4.709 4.640 -0.007 0.000 0.236 188 D C 0.835 177.135 176.300 0.001 0.000 1.154 188 D CA -0.158 53.842 54.000 0.001 0.000 0.985 188 D CB 0.871 41.669 40.800 -0.004 0.000 1.010 188 D HN 0.074 nan 8.370 nan 0.000 0.516 189 K N 0.137 120.518 120.400 -0.031 0.000 2.665 189 K HA -0.051 4.265 4.320 -0.007 0.000 0.196 189 K C 1.359 177.830 176.600 -0.214 0.000 1.021 189 K CA 0.327 56.499 56.287 -0.192 0.000 1.066 189 K CB 0.019 32.357 32.500 -0.270 0.000 0.849 189 K HN -0.020 nan 8.250 nan 0.000 0.500 190 K N 1.628 121.960 120.400 -0.113 0.000 1.980 190 K HA 0.039 4.355 4.320 -0.007 0.000 0.208 190 K C -0.011 176.516 176.600 -0.122 0.000 1.043 190 K CA 1.122 57.352 56.287 -0.095 0.000 0.938 190 K CB 0.151 32.621 32.500 -0.049 0.000 0.724 190 K HN 0.095 nan 8.250 nan 0.000 0.438 191 K N 1.896 122.231 120.400 -0.108 0.000 2.349 191 K HA 0.119 4.435 4.320 -0.007 0.000 0.289 191 K C -0.709 175.726 176.600 -0.275 0.000 1.064 191 K CA 0.211 56.387 56.287 -0.184 0.000 0.947 191 K CB 1.054 33.467 32.500 -0.145 0.000 1.007 191 K HN 0.035 nan 8.250 nan 0.000 0.478 192 K N 2.876 123.060 120.400 -0.360 0.000 2.375 192 K HA 0.446 4.762 4.320 -0.007 0.000 0.249 192 K C -0.951 175.413 176.600 -0.393 0.000 0.942 192 K CA -0.805 55.294 56.287 -0.314 0.000 0.806 192 K CB 1.348 33.705 32.500 -0.239 0.000 1.227 192 K HN 0.199 nan 8.250 nan 0.000 0.430 193 F N 0.915 120.802 119.950 -0.106 0.000 2.556 193 F HA 0.441 4.963 4.527 -0.008 0.000 0.327 193 F C 0.205 175.826 175.800 -0.299 0.000 1.059 193 F CA -0.827 57.000 58.000 -0.289 0.000 0.953 193 F CB 1.674 40.227 39.000 -0.745 0.000 1.227 193 F HN 0.369 nan 8.300 nan 0.000 0.478 194 E N -0.318 119.931 120.200 0.081 0.000 2.314 194 E HA 0.422 4.768 4.350 -0.007 0.000 0.272 194 E C -0.934 175.855 176.600 0.314 0.000 0.884 194 E CA -0.940 55.548 56.400 0.147 0.000 0.753 194 E CB 2.460 32.288 29.700 0.213 0.000 1.213 194 E HN 0.651 nan 8.360 nan 0.000 0.432 195 T N -1.033 113.713 114.554 0.321 0.000 2.824 195 T HA 0.275 4.621 4.350 -0.007 0.000 0.277 195 T C 0.329 175.217 174.700 0.313 0.000 0.975 195 T CA -0.869 61.439 62.100 0.348 0.000 0.966 195 T CB 1.151 70.066 68.868 0.079 0.000 1.054 195 T HN 0.385 nan 8.240 nan 0.000 0.533 196 K N 0.340 120.934 120.400 0.323 0.000 2.319 196 K HA 0.295 4.611 4.320 -0.007 0.000 0.265 196 K C -0.671 176.120 176.600 0.318 0.000 1.000 196 K CA -0.666 55.746 56.287 0.208 0.000 0.943 196 K CB 0.332 32.915 32.500 0.137 0.000 0.950 196 K HN 0.461 nan 8.250 nan 0.000 0.485 197 V N 4.875 124.818 119.914 0.048 0.000 2.488 197 V HA 0.081 4.197 4.120 -0.007 0.000 0.277 197 V C 0.194 176.348 176.094 0.100 0.000 1.046 197 V CA -0.276 62.055 62.300 0.052 0.000 0.986 197 V CB 0.630 32.206 31.823 -0.411 0.000 0.989 197 V HN 0.726 nan 8.190 nan 0.000 0.475 198 H N 4.784 123.950 119.070 0.160 0.000 2.473 198 H HA 0.459 5.013 4.556 -0.004 0.000 0.327 198 H C -0.108 175.260 175.328 0.067 0.000 1.105 198 H CA -0.701 55.389 56.048 0.069 0.000 1.280 198 H CB 1.446 31.199 29.762 -0.015 0.000 1.450 198 H HN 0.559 nan 8.280 nan 0.000 0.492 199 R N 2.204 122.756 120.500 0.086 0.000 2.349 199 R HA 0.121 4.457 4.340 -0.007 0.000 0.299 199 R C -0.084 176.272 176.300 0.094 0.000 1.027 199 R CA -0.940 55.209 56.100 0.083 0.000 0.958 199 R CB 0.834 31.152 30.300 0.031 0.000 1.047 199 R HN 0.525 nan 8.270 nan 0.000 0.468 200 K N 0.337 120.799 120.400 0.103 0.000 4.444 200 K HA -0.245 4.071 4.320 -0.007 0.000 0.281 200 K C -0.513 176.135 176.600 0.080 0.000 0.817 200 K CA 1.146 57.486 56.287 0.089 0.000 0.793 200 K CB -1.039 31.501 32.500 0.067 0.000 1.784 200 K HN 0.737 nan 8.250 nan 0.000 0.424 201 T N -0.037 114.572 114.554 0.093 0.000 2.885 201 T HA 0.541 4.887 4.350 -0.007 0.000 0.322 201 T C -0.253 174.493 174.700 0.075 0.000 1.387 201 T CA -0.998 61.145 62.100 0.072 0.000 1.041 201 T CB 0.908 69.812 68.868 0.060 0.000 1.287 201 T HN 0.219 nan 8.240 nan 0.000 0.491 202 L N 2.637 123.895 121.223 0.058 0.000 2.766 202 L HA 0.485 4.821 4.340 -0.007 0.000 0.242 202 L C 0.583 177.488 176.870 0.058 0.000 1.136 202 L CA -0.123 54.756 54.840 0.065 0.000 0.933 202 L CB 0.238 42.330 42.059 0.055 0.000 1.241 202 L HN 0.524 nan 8.230 nan 0.000 0.522 203 N N 1.500 120.220 118.700 0.033 0.000 2.733 203 N HA 0.230 4.966 4.740 -0.007 0.000 0.271 203 N C -2.658 172.816 175.510 -0.060 0.000 1.720 203 N CA -0.640 52.425 53.050 0.025 0.000 0.803 203 N CB 1.621 40.130 38.487 0.037 0.000 1.208 203 N HN -0.006 nan 8.380 nan 0.000 0.498 204 P HA 0.171 nan 4.420 nan 0.000 0.280 204 P C -0.262 176.618 177.300 -0.700 0.000 1.244 204 P CA -0.179 62.584 63.100 -0.562 0.000 0.784 204 P CB 1.699 32.867 31.700 -0.887 0.000 0.913 205 V N 4.890 124.418 119.914 -0.643 0.000 2.334 205 V HA 0.162 4.278 4.120 -0.007 0.000 0.281 205 V C 0.818 176.636 176.094 -0.460 0.000 1.016 205 V CA -0.082 61.991 62.300 -0.379 0.000 0.832 205 V CB 0.271 32.022 31.823 -0.120 0.000 0.999 205 V HN 0.425 nan 8.190 nan 0.000 0.439 206 F N 1.431 121.305 119.950 -0.128 0.000 2.188 206 F HA 0.162 4.683 4.527 -0.011 0.000 0.289 206 F C 1.614 177.427 175.800 0.021 0.000 1.082 206 F CA 0.156 58.137 58.000 -0.032 0.000 1.282 206 F CB -0.060 38.935 39.000 -0.009 0.000 1.060 206 F HN 0.569 nan 8.300 nan 0.000 0.493 207 N N 1.406 120.214 118.700 0.181 0.000 2.735 207 N HA -0.200 4.536 4.740 -0.007 0.000 0.248 207 N C -0.680 174.843 175.510 0.020 0.000 1.083 207 N CA 0.739 53.830 53.050 0.068 0.000 0.703 207 N CB -1.531 36.981 38.487 0.041 0.000 1.005 207 N HN 0.496 nan 8.380 nan 0.000 0.550 208 E N 0.274 120.480 120.200 0.011 0.000 2.202 208 E HA 0.394 4.740 4.350 -0.007 0.000 0.272 208 E C -0.342 176.047 176.600 -0.352 0.000 0.951 208 E CA -0.571 55.713 56.400 -0.192 0.000 0.813 208 E CB 1.039 30.622 29.700 -0.195 0.000 1.151 208 E HN 0.058 nan 8.360 nan 0.000 0.398 209 Q N 1.356 120.818 119.800 -0.563 0.000 2.342 209 Q HA 0.538 4.874 4.340 -0.007 0.000 0.267 209 Q C -1.375 174.114 176.000 -0.851 0.000 1.038 209 Q CA -0.337 55.170 55.803 -0.493 0.000 0.832 209 Q CB 1.366 29.932 28.738 -0.287 0.000 1.323 209 Q HN 0.321 nan 8.270 nan 0.000 0.448 210 F N -0.576 119.276 119.950 -0.164 0.000 2.603 210 F HA 0.730 5.252 4.527 -0.008 0.000 0.317 210 F C -0.017 175.591 175.800 -0.320 0.000 1.066 210 F CA -0.725 57.062 58.000 -0.355 0.000 0.941 210 F CB 2.537 41.365 39.000 -0.288 0.000 1.291 210 F HN 0.224 nan 8.300 nan 0.000 0.472 211 T N 1.851 116.222 114.554 -0.305 0.000 2.886 211 T HA 0.594 4.940 4.350 -0.007 0.000 0.292 211 T C -1.602 172.935 174.700 -0.270 0.000 1.012 211 T CA -0.480 61.498 62.100 -0.204 0.000 0.982 211 T CB 0.714 69.487 68.868 -0.158 0.000 1.018 211 T HN 0.228 nan 8.240 nan 0.000 0.451 212 F N 2.568 122.624 119.950 0.176 0.000 2.434 212 F HA 0.414 4.937 4.527 -0.007 0.000 0.355 212 F C 0.621 176.483 175.800 0.103 0.000 1.115 212 F CA -1.048 57.063 58.000 0.185 0.000 1.010 212 F CB 1.346 40.451 39.000 0.175 0.000 1.234 212 F HN 0.209 nan 8.300 nan 0.000 0.439 213 K N 3.541 124.082 120.400 0.234 0.000 2.278 213 K HA 0.466 4.782 4.320 -0.007 0.000 0.289 213 K C -0.911 175.793 176.600 0.173 0.000 1.080 213 K CA -0.070 56.307 56.287 0.149 0.000 0.934 213 K CB 0.606 33.167 32.500 0.102 0.000 1.093 213 K HN 0.330 nan 8.250 nan 0.000 0.459 214 V N 5.291 125.318 119.914 0.190 0.000 2.733 214 V HA 0.240 4.356 4.120 -0.007 0.000 0.306 214 V C -2.437 173.785 176.094 0.214 0.000 1.084 214 V CA -2.314 60.090 62.300 0.173 0.000 0.905 214 V CB 2.013 33.929 31.823 0.155 0.000 1.010 214 V HN 0.567 nan 8.190 nan 0.000 0.424 215 P HA 0.100 nan 4.420 nan 0.000 0.268 215 P C 0.208 177.554 177.300 0.077 0.000 1.204 215 P CA 0.040 63.231 63.100 0.153 0.000 0.768 215 P CB 0.423 32.177 31.700 0.090 0.000 0.842 216 Y N 3.420 123.654 120.300 -0.110 0.000 2.181 216 Y HA -0.274 4.271 4.550 -0.007 0.000 0.284 216 Y C 1.982 177.735 175.900 -0.245 0.000 1.179 216 Y CA 2.491 60.316 58.100 -0.458 0.000 1.179 216 Y CB -0.640 37.587 38.460 -0.389 0.000 0.973 216 Y HN 0.345 nan 8.280 nan 0.000 0.519 217 S N -1.009 114.631 115.700 -0.101 0.000 2.720 217 S HA 0.025 4.491 4.470 -0.007 0.000 0.222 217 S C 0.874 175.397 174.600 -0.129 0.000 0.958 217 S CA 0.653 58.772 58.200 -0.135 0.000 0.943 217 S CB -0.304 62.887 63.200 -0.015 0.000 0.779 217 S HN 0.640 nan 8.310 nan 0.000 0.526 218 E N -0.391 119.726 120.200 -0.139 0.000 2.714 218 E HA 0.268 4.614 4.350 -0.007 0.000 0.219 218 E C 0.446 176.973 176.600 -0.122 0.000 0.979 218 E CA -0.163 56.180 56.400 -0.095 0.000 1.092 218 E CB 0.327 30.005 29.700 -0.037 0.000 1.049 218 E HN 0.240 nan 8.360 nan 0.000 0.487 219 L N 1.151 122.243 121.223 -0.219 0.000 2.131 219 L HA 0.125 4.461 4.340 -0.007 0.000 0.206 219 L C 1.070 177.857 176.870 -0.137 0.000 1.087 219 L CA 0.922 55.637 54.840 -0.209 0.000 0.767 219 L CB -0.446 41.373 42.059 -0.400 0.000 0.917 219 L HN 0.010 nan 8.230 nan 0.000 0.441 220 A N -0.881 121.850 122.820 -0.148 0.000 2.540 220 A HA 0.407 4.723 4.320 -0.007 0.000 0.239 220 A C 1.454 178.996 177.584 -0.071 0.000 1.061 220 A CA 0.598 52.580 52.037 -0.091 0.000 0.758 220 A CB -0.583 18.363 19.000 -0.090 0.000 0.991 220 A HN 0.803 nan 8.150 nan 0.000 0.502 221 G N 1.493 110.258 108.800 -0.057 0.000 2.175 221 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.244 221 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.244 221 G C 0.196 175.059 174.900 -0.062 0.000 0.982 221 G CA 0.598 45.666 45.100 -0.054 0.000 0.641 221 G HN 0.833 nan 8.290 nan 0.000 0.527 222 K N 0.567 120.925 120.400 -0.070 0.000 2.156 222 K HA 0.655 4.971 4.320 -0.007 0.000 0.254 222 K C -0.722 175.813 176.600 -0.108 0.000 0.950 222 K CA -0.336 55.896 56.287 -0.090 0.000 0.849 222 K CB 1.684 34.126 32.500 -0.097 0.000 1.100 222 K HN 0.080 nan 8.250 nan 0.000 0.434 223 T N 2.129 116.592 114.554 -0.151 0.000 2.879 223 T HA 0.224 4.570 4.350 -0.007 0.000 0.290 223 T C -1.047 173.478 174.700 -0.291 0.000 0.993 223 T CA -0.729 61.253 62.100 -0.197 0.000 0.975 223 T CB 1.064 69.817 68.868 -0.191 0.000 0.981 223 T HN 0.272 nan 8.240 nan 0.000 0.439 224 L N 4.787 125.827 121.223 -0.305 0.000 2.319 224 L HA 0.595 4.931 4.340 -0.007 0.000 0.280 224 L C -0.835 175.747 176.870 -0.480 0.000 1.099 224 L CA -0.002 54.613 54.840 -0.375 0.000 0.828 224 L CB 0.527 42.434 42.059 -0.252 0.000 1.150 224 L HN 0.457 nan 8.230 nan 0.000 0.442 225 V N 6.984 126.509 119.914 -0.649 0.000 2.409 225 V HA 0.462 4.579 4.120 -0.007 0.000 0.291 225 V C -0.058 175.710 176.094 -0.544 0.000 1.020 225 V CA -0.451 61.409 62.300 -0.733 0.000 0.848 225 V CB 1.543 32.589 31.823 -1.295 0.000 0.990 225 V HN 0.764 nan 8.190 nan 0.000 0.430 226 M N 4.810 124.226 119.600 -0.306 0.000 2.006 226 M HA 0.641 5.117 4.480 -0.007 0.000 0.314 226 M C -0.223 176.049 176.300 -0.048 0.000 0.926 226 M CA -0.265 54.955 55.300 -0.135 0.000 0.906 226 M CB 1.721 34.264 32.600 -0.094 0.000 1.422 226 M HN 0.665 nan 8.290 nan 0.000 0.397 227 A N 3.074 125.909 122.820 0.026 0.000 2.276 227 A HA 0.708 5.024 4.320 -0.007 0.000 0.316 227 A C -0.262 177.363 177.584 0.068 0.000 1.229 227 A CA -0.625 51.441 52.037 0.049 0.000 0.851 227 A CB 0.758 19.848 19.000 0.151 0.000 1.165 227 A HN 0.579 nan 8.150 nan 0.000 0.513 228 V N 4.135 124.040 119.914 -0.015 0.000 2.368 228 V HA 0.228 4.344 4.120 -0.007 0.000 0.266 228 V C -0.698 175.372 176.094 -0.039 0.000 1.045 228 V CA -0.094 62.218 62.300 0.021 0.000 0.899 228 V CB -0.594 31.268 31.823 0.065 0.000 1.006 228 V HN 0.741 nan 8.190 nan 0.000 0.470 229 Y N 1.977 122.148 120.300 -0.215 0.000 2.403 229 Y HA 0.501 5.050 4.550 -0.002 0.000 0.323 229 Y C 0.431 176.386 175.900 0.092 0.000 1.226 229 Y CA -1.060 56.946 58.100 -0.157 0.000 1.235 229 Y CB 1.079 39.274 38.460 -0.441 0.000 1.248 229 Y HN 0.506 nan 8.280 nan 0.000 0.489 230 D N 1.672 122.282 120.400 0.349 0.000 2.414 230 D HA 0.128 4.764 4.640 -0.007 0.000 0.232 230 D C -1.192 175.368 176.300 0.433 0.000 1.070 230 D CA -0.480 53.735 54.000 0.358 0.000 0.839 230 D CB 0.332 41.257 40.800 0.208 0.000 1.079 230 D HN 0.295 nan 8.370 nan 0.000 0.521 231 F N 3.747 123.924 119.950 0.378 0.000 2.418 231 F HA 0.356 4.879 4.527 -0.008 0.000 0.341 231 F C -0.079 175.792 175.800 0.118 0.000 1.120 231 F CA 0.186 58.327 58.000 0.234 0.000 1.232 231 F CB 0.631 39.662 39.000 0.051 0.000 1.175 231 F HN 0.355 nan 8.300 nan 0.000 0.569 232 D N 2.789 122.415 120.400 -1.290 0.000 2.694 232 D HA 0.167 4.803 4.640 -0.007 0.000 0.260 232 D C -0.551 175.006 176.300 -1.238 0.000 1.250 232 D CA -0.834 52.568 54.000 -0.998 0.000 0.763 232 D CB 0.849 41.480 40.800 -0.282 0.000 1.311 232 D HN 0.501 nan 8.370 nan 0.000 0.420 233 R N -0.369 119.640 120.500 -0.818 0.000 2.346 233 R HA 0.222 4.558 4.340 -0.007 0.000 0.199 233 R C -0.078 175.939 176.300 -0.472 0.000 1.015 233 R CA 0.304 56.018 56.100 -0.645 0.000 1.058 233 R CB -0.381 29.607 30.300 -0.519 0.000 0.921 233 R HN 0.170 nan 8.270 nan 0.000 0.475 234 F N -0.972 118.846 119.950 -0.220 0.000 2.411 234 F HA 0.112 4.634 4.527 -0.008 0.000 0.324 234 F C 1.817 177.496 175.800 -0.202 0.000 1.086 234 F CA -0.908 57.016 58.000 -0.127 0.000 1.028 234 F CB 1.162 40.070 39.000 -0.153 0.000 1.284 234 F HN -0.108 nan 8.300 nan 0.000 0.501 235 S N -0.310 115.362 115.700 -0.047 0.000 2.453 235 S HA -0.109 4.357 4.470 -0.007 0.000 0.231 235 S C 1.669 176.113 174.600 -0.261 0.000 1.005 235 S CA 0.213 58.281 58.200 -0.219 0.000 0.949 235 S CB -0.336 62.588 63.200 -0.460 0.000 0.774 235 S HN 0.479 nan 8.310 nan 0.000 0.510 236 K N 1.650 121.969 120.400 -0.136 0.000 2.303 236 K HA -0.274 4.042 4.320 -0.007 0.000 0.223 236 K C 0.251 176.893 176.600 0.070 0.000 0.745 236 K CA 2.410 58.668 56.287 -0.049 0.000 0.940 236 K CB -1.314 31.186 32.500 0.000 0.000 0.518 236 K HN 0.768 nan 8.250 nan 0.000 0.861 237 H N -1.345 117.817 119.070 0.154 0.000 3.339 237 H HA -0.057 4.495 4.556 -0.008 0.000 0.295 237 H C -1.075 174.335 175.328 0.137 0.000 1.341 237 H CA 0.325 56.550 56.048 0.295 0.000 1.324 237 H CB -1.309 28.587 29.762 0.225 0.000 1.287 237 H HN 0.309 nan 8.280 nan 0.000 0.428 238 D N 2.225 122.748 120.400 0.205 0.000 2.398 238 D HA 0.043 4.679 4.640 -0.007 0.000 0.250 238 D C 0.316 176.569 176.300 -0.079 0.000 1.287 238 D CA -0.174 53.866 54.000 0.066 0.000 0.992 238 D CB 0.106 40.962 40.800 0.094 0.000 1.071 238 D HN 0.400 nan 8.370 nan 0.000 0.514 239 I N 6.369 126.801 120.570 -0.230 0.000 2.293 239 I HA 0.008 4.174 4.170 -0.007 0.000 0.299 239 I C 1.918 177.927 176.117 -0.180 0.000 1.153 239 I CA -0.223 60.836 61.300 -0.401 0.000 1.302 239 I CB 0.133 37.901 38.000 -0.386 0.000 1.460 239 I HN 0.375 nan 8.210 nan 0.000 0.552 240 I N 4.337 124.840 120.570 -0.110 0.000 2.185 240 I HA -0.210 3.956 4.170 -0.007 0.000 0.246 240 I C 1.285 177.381 176.117 -0.034 0.000 1.088 240 I CA 1.273 62.557 61.300 -0.028 0.000 1.347 240 I CB -0.093 37.925 38.000 0.030 0.000 1.041 240 I HN 0.748 nan 8.210 nan 0.000 0.415 241 G N -0.122 108.643 108.800 -0.058 0.000 2.356 241 G HA2 0.467 4.423 3.960 -0.007 0.000 0.294 241 G HA3 0.467 4.423 3.960 -0.007 0.000 0.294 241 G C -1.664 173.216 174.900 -0.033 0.000 1.423 241 G CA -0.472 44.608 45.100 -0.033 0.000 0.806 241 G HN 0.271 nan 8.290 nan 0.000 0.527 242 E N -1.725 118.476 120.200 0.002 0.000 2.458 242 E HA 0.777 5.123 4.350 -0.007 0.000 0.278 242 E C -2.110 174.563 176.600 0.122 0.000 1.004 242 E CA -1.103 55.309 56.400 0.021 0.000 0.823 242 E CB 2.716 32.396 29.700 -0.033 0.000 1.396 242 E HN 0.788 nan 8.360 nan 0.000 0.463 243 F N 0.971 120.847 119.950 -0.123 0.000 2.653 243 F HA 0.468 4.996 4.527 0.002 0.000 0.327 243 F C -1.420 174.257 175.800 -0.205 0.000 1.195 243 F CA -0.682 57.231 58.000 -0.146 0.000 0.993 243 F CB 1.623 40.527 39.000 -0.159 0.000 1.259 243 F HN 0.407 nan 8.300 nan 0.000 0.478 244 K N 4.795 124.782 120.400 -0.689 0.000 2.123 244 K HA 0.761 5.077 4.320 -0.007 0.000 0.259 244 K C -1.363 174.670 176.600 -0.945 0.000 0.960 244 K CA -1.078 54.806 56.287 -0.671 0.000 0.872 244 K CB 2.568 34.837 32.500 -0.385 0.000 1.079 244 K HN 0.380 nan 8.250 nan 0.000 0.440 245 V N 4.297 123.813 119.914 -0.663 0.000 2.385 245 V HA 0.203 4.319 4.120 -0.007 0.000 0.277 245 V C -2.492 173.439 176.094 -0.271 0.000 1.012 245 V CA -2.004 60.000 62.300 -0.493 0.000 0.832 245 V CB 1.280 32.855 31.823 -0.413 0.000 1.028 245 V HN 0.631 nan 8.190 nan 0.000 0.436 246 P HA 0.209 nan 4.420 nan 0.000 0.271 246 P C 1.145 178.400 177.300 -0.075 0.000 1.220 246 P CA -0.201 62.822 63.100 -0.130 0.000 0.768 246 P CB 0.634 32.271 31.700 -0.106 0.000 0.848 247 M N 2.764 122.347 119.600 -0.029 0.000 2.202 247 M HA -0.175 4.301 4.480 -0.007 0.000 0.262 247 M C 1.355 177.688 176.300 0.055 0.000 1.063 247 M CA 1.913 57.257 55.300 0.073 0.000 1.097 247 M CB -1.705 30.969 32.600 0.123 0.000 1.382 247 M HN 0.458 nan 8.290 nan 0.000 0.413 248 N N 0.119 118.825 118.700 0.009 0.000 2.573 248 N HA -0.113 4.623 4.740 -0.007 0.000 0.187 248 N C 1.139 176.639 175.510 -0.017 0.000 1.107 248 N CA 1.553 54.607 53.050 0.006 0.000 0.918 248 N CB -0.699 37.782 38.487 -0.010 0.000 0.966 248 N HN 0.457 nan 8.380 nan 0.000 0.448 249 T N -3.501 111.028 114.554 -0.043 0.000 3.069 249 T HA 0.268 4.614 4.350 -0.007 0.000 0.252 249 T C 0.122 174.774 174.700 -0.080 0.000 1.053 249 T CA -0.537 61.536 62.100 -0.045 0.000 0.964 249 T CB -0.331 68.516 68.868 -0.034 0.000 1.005 249 T HN -0.055 nan 8.240 nan 0.000 0.532 250 V N 2.506 122.313 119.914 -0.180 0.000 2.427 250 V HA 0.452 4.568 4.120 -0.007 0.000 0.286 250 V C -0.355 175.451 176.094 -0.480 0.000 1.034 250 V CA -1.016 61.054 62.300 -0.383 0.000 0.893 250 V CB 1.405 32.791 31.823 -0.728 0.000 0.982 250 V HN 0.429 nan 8.190 nan 0.000 0.452 251 D N 4.231 124.475 120.400 -0.260 0.000 2.456 251 D HA 0.346 4.982 4.640 -0.007 0.000 0.219 251 D C -0.012 176.294 176.300 0.011 0.000 1.126 251 D CA -0.200 53.750 54.000 -0.083 0.000 0.890 251 D CB 0.175 40.960 40.800 -0.026 0.000 1.025 251 D HN 0.186 nan 8.370 nan 0.000 0.511 252 F N 2.132 122.246 119.950 0.273 0.000 2.134 252 F HA 0.332 4.857 4.527 -0.004 0.000 0.269 252 F C 2.213 178.208 175.800 0.325 0.000 1.175 252 F CA 0.239 58.422 58.000 0.306 0.000 1.227 252 F CB -0.245 38.972 39.000 0.363 0.000 1.625 252 F HN 0.465 nan 8.300 nan 0.000 0.500 253 G N 0.860 110.021 108.800 0.600 0.000 2.395 253 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.300 253 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.300 253 G C -0.382 174.735 174.900 0.362 0.000 0.998 253 G CA 0.939 46.296 45.100 0.428 0.000 1.046 253 G HN 1.333 nan 8.290 nan 0.000 0.513 254 H N -2.954 116.232 119.070 0.194 0.000 2.877 254 H HA 0.132 4.683 4.556 -0.008 0.000 0.273 254 H C -1.350 174.038 175.328 0.101 0.000 1.195 254 H CA -0.231 55.885 56.048 0.114 0.000 1.726 254 H CB 0.170 29.980 29.762 0.081 0.000 2.015 254 H HN 0.416 nan 8.280 nan 0.000 0.493 255 V N 4.503 124.153 119.914 -0.440 0.000 2.488 255 V HA 0.206 4.322 4.120 -0.007 0.000 0.277 255 V C 0.765 176.478 176.094 -0.635 0.000 1.046 255 V CA 0.106 62.169 62.300 -0.395 0.000 0.986 255 V CB 1.081 32.797 31.823 -0.177 0.000 0.989 255 V HN 0.743 nan 8.190 nan 0.000 0.475 256 T N 5.663 119.976 114.554 -0.401 0.000 2.771 256 T HA 0.462 4.808 4.350 -0.007 0.000 0.291 256 T C -0.171 174.354 174.700 -0.291 0.000 0.954 256 T CA -0.244 61.684 62.100 -0.286 0.000 1.045 256 T CB 0.622 69.412 68.868 -0.130 0.000 0.917 256 T HN 0.850 nan 8.240 nan 0.000 0.484 257 E N 3.249 123.277 120.200 -0.288 0.000 2.334 257 E HA 0.372 4.718 4.350 -0.007 0.000 0.280 257 E C -1.044 175.381 176.600 -0.292 0.000 0.899 257 E CA -0.594 55.603 56.400 -0.337 0.000 0.813 257 E CB 0.992 30.567 29.700 -0.207 0.000 1.318 257 E HN 0.832 nan 8.360 nan 0.000 0.399 258 E N 2.057 121.996 120.200 -0.436 0.000 2.442 258 E HA 0.455 4.801 4.350 -0.007 0.000 0.278 258 E C -1.331 175.160 176.600 -0.182 0.000 1.082 258 E CA -1.101 55.180 56.400 -0.197 0.000 0.861 258 E CB 0.808 30.466 29.700 -0.070 0.000 1.462 258 E HN 0.215 nan 8.360 nan 0.000 0.458 259 W N 0.189 121.464 121.300 -0.042 0.000 2.570 259 W HA 0.629 5.286 4.660 -0.005 0.000 0.337 259 W C -0.218 176.253 176.519 -0.080 0.000 1.067 259 W CA -0.465 56.867 57.345 -0.022 0.000 1.229 259 W CB 1.624 31.067 29.460 -0.028 0.000 1.355 259 W HN 0.157 nan 8.180 nan 0.000 0.555 260 R N 1.598 122.133 120.500 0.057 0.000 2.584 260 R HA 0.199 4.535 4.340 -0.007 0.000 0.276 260 R C -1.235 174.911 176.300 -0.257 0.000 1.046 260 R CA -1.042 54.885 56.100 -0.288 0.000 0.906 260 R CB 1.428 31.099 30.300 -1.047 0.000 1.215 260 R HN 0.473 nan 8.270 nan 0.000 0.449 261 D N 2.325 122.624 120.400 -0.168 0.000 2.414 261 D HA 0.138 4.774 4.640 -0.007 0.000 0.242 261 D C 0.464 176.718 176.300 -0.077 0.000 1.129 261 D CA 0.099 54.055 54.000 -0.073 0.000 0.885 261 D CB 1.064 41.846 40.800 -0.030 0.000 1.198 261 D HN 0.222 nan 8.370 nan 0.000 0.437 262 L N 2.295 123.515 121.223 -0.006 0.000 2.397 262 L HA 0.079 4.415 4.340 -0.007 0.000 0.271 262 L C 0.863 177.760 176.870 0.046 0.000 1.148 262 L CA -0.366 54.495 54.840 0.035 0.000 0.825 262 L CB 0.476 42.562 42.059 0.044 0.000 1.117 262 L HN 0.106 nan 8.230 nan 0.000 0.456 263 Q N 1.380 121.221 119.800 0.069 0.000 2.248 263 Q HA 0.301 4.637 4.340 -0.007 0.000 0.263 263 Q C -0.301 175.710 176.000 0.018 0.000 1.007 263 Q CA -0.487 55.346 55.803 0.049 0.000 0.877 263 Q CB 1.947 30.727 28.738 0.070 0.000 1.315 263 Q HN 0.627 nan 8.270 nan 0.000 0.454 264 S N 0.184 115.888 115.700 0.007 0.000 2.573 264 S HA 0.525 4.991 4.470 -0.007 0.000 0.277 264 S C -0.834 173.754 174.600 -0.020 0.000 1.346 264 S CA 0.268 58.463 58.200 -0.009 0.000 1.034 264 S CB 0.172 63.368 63.200 -0.007 0.000 0.879 264 S HN 0.658 nan 8.310 nan 0.000 0.528 265 A N 3.108 125.906 122.820 -0.036 0.000 2.562 265 A HA 0.473 4.789 4.320 -0.007 0.000 0.305 265 A C 0.087 177.635 177.584 -0.061 0.000 1.059 265 A CA -0.158 51.851 52.037 -0.047 0.000 0.835 265 A CB 0.437 19.403 19.000 -0.055 0.000 1.299 265 A HN 0.895 nan 8.150 nan 0.000 0.392 266 E N 1.912 122.082 120.200 -0.049 0.000 2.083 266 E HA 0.207 4.553 4.350 -0.007 0.000 0.193 266 E C 0.383 176.951 176.600 -0.053 0.000 0.950 266 E CA 0.254 56.625 56.400 -0.048 0.000 0.849 266 E CB 0.025 29.704 29.700 -0.035 0.000 0.827 266 E HN 0.513 nan 8.360 nan 0.000 0.465 267 K N 0.632 121.003 120.400 -0.048 0.000 2.110 267 K HA 0.321 4.637 4.320 -0.007 0.000 0.263 267 K C -0.464 176.114 176.600 -0.038 0.000 0.975 267 K CA -0.624 55.629 56.287 -0.055 0.000 0.895 267 K CB 1.503 33.968 32.500 -0.058 0.000 1.060 267 K HN 0.018 nan 8.250 nan 0.000 0.448 268 E N 1.678 121.860 120.200 -0.030 0.000 2.238 268 E HA 0.108 4.454 4.350 -0.007 0.000 0.267 268 E C -1.162 175.443 176.600 0.009 0.000 0.887 268 E CA -0.929 55.499 56.400 0.047 0.000 0.769 268 E CB 1.849 31.643 29.700 0.157 0.000 1.187 268 E HN 0.382 nan 8.360 nan 0.000 0.416 269 E N 2.092 122.335 120.200 0.072 0.000 2.752 269 E HA -0.111 4.235 4.350 -0.007 0.000 0.241 269 E C -0.811 175.699 176.600 -0.151 0.000 1.016 269 E CA 0.802 57.204 56.400 0.003 0.000 0.952 269 E CB 0.163 29.932 29.700 0.114 0.000 0.921 269 E HN 0.174 nan 8.360 nan 0.000 0.515 270 Q N 2.992 122.703 119.800 -0.149 0.000 2.359 270 Q HA 0.155 4.491 4.340 -0.007 0.000 0.274 270 Q C -1.232 174.692 176.000 -0.128 0.000 1.074 270 Q CA -0.817 54.873 55.803 -0.188 0.000 0.810 270 Q CB 1.597 30.215 28.738 -0.200 0.000 1.342 270 Q HN 0.737 nan 8.270 nan 0.000 0.427 271 E N 2.105 122.234 120.200 -0.118 0.000 2.105 271 E HA 0.297 4.643 4.350 -0.007 0.000 0.285 271 E C -0.942 175.631 176.600 -0.044 0.000 1.055 271 E CA -0.520 55.837 56.400 -0.071 0.000 0.843 271 E CB 0.654 30.315 29.700 -0.066 0.000 1.067 271 E HN 0.061 nan 8.360 nan 0.000 0.398 272 K N 3.770 124.152 120.400 -0.031 0.000 2.338 272 K HA 0.153 4.469 4.320 -0.007 0.000 0.290 272 K C -0.045 176.564 176.600 0.015 0.000 1.069 272 K CA 0.175 56.457 56.287 -0.008 0.000 0.941 272 K CB 0.475 32.968 32.500 -0.011 0.000 1.023 272 K HN 0.665 nan 8.250 nan 0.000 0.477 273 L N 1.519 122.763 121.223 0.035 0.000 2.948 273 L HA 0.349 4.685 4.340 -0.007 0.000 0.259 273 L C 0.763 177.679 176.870 0.077 0.000 1.136 273 L CA -0.127 54.742 54.840 0.049 0.000 0.959 273 L CB 0.547 42.633 42.059 0.046 0.000 1.370 273 L HN 0.875 nan 8.230 nan 0.000 0.552 274 G N 0.459 109.314 108.800 0.092 0.000 2.525 274 G HA2 -0.093 3.863 3.960 -0.007 0.000 0.685 274 G HA3 -0.093 3.863 3.960 -0.007 0.000 0.685 274 G C -1.839 173.166 174.900 0.175 0.000 1.290 274 G CA -0.853 44.323 45.100 0.126 0.000 0.915 274 G HN -0.002 nan 8.290 nan 0.000 0.548 275 D N -0.620 119.923 120.400 0.238 0.000 2.481 275 D HA 0.608 5.244 4.640 -0.007 0.000 0.244 275 D C -0.625 175.986 176.300 0.518 0.000 1.057 275 D CA -0.328 53.890 54.000 0.362 0.000 0.848 275 D CB 2.677 43.673 40.800 0.327 0.000 1.388 275 D HN 0.544 nan 8.370 nan 0.000 0.475 276 I N 0.674 121.529 120.570 0.476 0.000 2.474 276 I HA 0.347 4.513 4.170 -0.007 0.000 0.294 276 I C -1.354 174.889 176.117 0.209 0.000 1.005 276 I CA -0.677 60.829 61.300 0.344 0.000 1.113 276 I CB 1.535 39.698 38.000 0.272 0.000 1.289 276 I HN 0.435 nan 8.210 nan 0.000 0.436 277 C N 8.700 127.871 119.300 -0.215 0.000 2.340 277 C HA 0.862 5.318 4.460 -0.007 0.000 0.323 277 C C -0.846 174.030 174.990 -0.190 0.000 1.260 277 C CA -0.480 58.141 59.018 -0.662 0.000 1.464 277 C CB -0.540 26.038 27.740 -1.935 0.000 2.156 277 C HN 0.651 nan 8.230 nan 0.000 0.476 278 F N 3.563 123.422 119.950 -0.151 0.000 2.662 278 F HA 0.839 5.362 4.527 -0.006 0.000 0.312 278 F C -0.416 175.446 175.800 0.105 0.000 1.113 278 F CA -0.701 57.283 58.000 -0.026 0.000 0.951 278 F CB 0.981 39.993 39.000 0.020 0.000 1.344 278 F HN 0.520 nan 8.300 nan 0.000 0.462 279 S N 1.534 117.415 115.700 0.302 0.000 2.568 279 S HA 0.884 5.350 4.470 -0.007 0.000 0.302 279 S C -1.349 173.429 174.600 0.296 0.000 1.082 279 S CA -0.734 57.609 58.200 0.238 0.000 1.009 279 S CB 1.720 64.996 63.200 0.126 0.000 1.069 279 S HN 0.820 nan 8.310 nan 0.000 0.500 280 L N 1.736 123.073 121.223 0.190 0.000 2.386 280 L HA 0.711 5.047 4.340 -0.007 0.000 0.271 280 L C -0.149 176.763 176.870 0.069 0.000 0.993 280 L CA -0.693 54.212 54.840 0.107 0.000 0.819 280 L CB 2.200 44.217 42.059 -0.069 0.000 1.294 280 L HN 0.846 nan 8.230 nan 0.000 0.414 281 R N 2.024 122.579 120.500 0.091 0.000 2.564 281 R HA 0.494 4.830 4.340 -0.007 0.000 0.284 281 R C -2.205 174.179 176.300 0.140 0.000 1.031 281 R CA -0.605 55.544 56.100 0.083 0.000 0.904 281 R CB 2.023 32.367 30.300 0.074 0.000 1.199 281 R HN 0.534 nan 8.270 nan 0.000 0.443 282 Y N 3.438 123.709 120.300 -0.049 0.000 2.406 282 Y HA 0.470 5.016 4.550 -0.007 0.000 0.340 282 Y C -1.527 174.365 175.900 -0.014 0.000 0.975 282 Y CA -0.725 57.351 58.100 -0.041 0.000 1.056 282 Y CB 2.055 40.445 38.460 -0.118 0.000 1.210 282 Y HN 0.291 nan 8.280 nan 0.000 0.448 283 V N 9.861 129.379 119.914 -0.661 0.000 2.293 283 V HA 0.247 4.363 4.120 -0.007 0.000 0.275 283 V C -1.940 173.696 176.094 -0.763 0.000 1.021 283 V CA -1.666 60.337 62.300 -0.495 0.000 0.815 283 V CB 1.178 32.840 31.823 -0.269 0.000 1.025 283 V HN 0.741 nan 8.190 nan 0.000 0.448 284 P HA -0.219 nan 4.420 nan 0.000 0.214 284 P C 1.973 179.154 177.300 -0.197 0.000 1.169 284 P CA 2.422 65.380 63.100 -0.237 0.000 0.908 284 P CB 0.035 31.649 31.700 -0.143 0.000 0.791 285 T N -2.254 112.178 114.554 -0.203 0.000 2.652 285 T HA -0.176 4.170 4.350 -0.007 0.000 0.267 285 T C 1.951 176.592 174.700 -0.098 0.000 1.039 285 T CA 1.624 63.639 62.100 -0.141 0.000 1.153 285 T CB -1.497 67.297 68.868 -0.124 0.000 0.863 285 T HN 0.056 nan 8.240 nan 0.000 0.428 286 A N 1.225 123.970 122.820 -0.124 0.000 2.119 286 A HA 0.465 4.781 4.320 -0.007 0.000 0.217 286 A C 2.138 179.683 177.584 -0.066 0.000 1.153 286 A CA 1.020 53.005 52.037 -0.086 0.000 0.692 286 A CB -1.373 17.572 19.000 -0.092 0.000 0.799 286 A HN 1.672 nan 8.150 nan 0.000 0.458 287 G N -0.401 108.328 108.800 -0.119 0.000 2.273 287 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.280 287 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.280 287 G C 0.051 174.971 174.900 0.033 0.000 1.047 287 G CA 0.721 45.821 45.100 0.001 0.000 0.869 287 G HN 0.909 nan 8.290 nan 0.000 0.502 288 K N -0.102 120.230 120.400 -0.112 0.000 2.339 288 K HA 0.661 4.977 4.320 -0.007 0.000 0.264 288 K C -0.392 176.281 176.600 0.122 0.000 0.986 288 K CA -1.232 55.072 56.287 0.028 0.000 0.866 288 K CB 0.878 33.371 32.500 -0.011 0.000 1.103 288 K HN 0.204 nan 8.250 nan 0.000 0.441 289 L N 4.105 125.531 121.223 0.337 0.000 2.272 289 L HA 0.433 4.769 4.340 -0.007 0.000 0.289 289 L C -1.207 175.894 176.870 0.385 0.000 1.032 289 L CA 0.361 55.460 54.840 0.431 0.000 0.810 289 L CB 1.554 43.872 42.059 0.431 0.000 1.205 289 L HN 0.688 nan 8.230 nan 0.000 0.422 290 T N 4.555 119.280 114.554 0.285 0.000 2.786 290 T HA 0.596 4.942 4.350 -0.007 0.000 0.283 290 T C -0.593 174.267 174.700 0.266 0.000 0.992 290 T CA -0.506 61.742 62.100 0.247 0.000 0.954 290 T CB 1.377 70.328 68.868 0.138 0.000 0.934 290 T HN 0.313 nan 8.240 nan 0.000 0.440 291 V N 3.845 123.961 119.914 0.337 0.000 2.357 291 V HA 0.437 4.553 4.120 -0.007 0.000 0.284 291 V C -0.212 176.064 176.094 0.303 0.000 1.018 291 V CA -0.796 61.692 62.300 0.313 0.000 0.841 291 V CB 1.658 33.665 31.823 0.307 0.000 0.991 291 V HN 0.746 nan 8.190 nan 0.000 0.437 292 V N 6.062 126.127 119.914 0.253 0.000 2.357 292 V HA 0.406 4.522 4.120 -0.007 0.000 0.284 292 V C 0.038 176.251 176.094 0.198 0.000 1.018 292 V CA -0.559 61.863 62.300 0.203 0.000 0.841 292 V CB 1.619 33.513 31.823 0.118 0.000 0.991 292 V HN 0.599 nan 8.190 nan 0.000 0.437 293 I N 6.469 127.147 120.570 0.180 0.000 2.421 293 I HA 0.153 4.319 4.170 -0.007 0.000 0.291 293 I C 1.009 177.140 176.117 0.023 0.000 1.089 293 I CA 0.458 61.798 61.300 0.066 0.000 1.354 293 I CB 0.690 38.652 38.000 -0.065 0.000 1.413 293 I HN 0.596 nan 8.210 nan 0.000 0.513 294 L N 5.826 127.039 121.223 -0.017 0.000 2.062 294 L HA 0.048 4.384 4.340 -0.007 0.000 0.202 294 L C 0.813 177.577 176.870 -0.177 0.000 1.079 294 L CA 0.903 55.663 54.840 -0.134 0.000 0.755 294 L CB 0.032 42.003 42.059 -0.146 0.000 0.913 294 L HN 0.712 nan 8.230 nan 0.000 0.445 295 E N -1.637 118.524 120.200 -0.066 0.000 2.432 295 E HA 0.686 5.032 4.350 -0.007 0.000 0.279 295 E C -1.488 175.230 176.600 0.198 0.000 1.099 295 E CA -0.934 55.562 56.400 0.159 0.000 0.859 295 E CB 1.715 31.578 29.700 0.272 0.000 1.402 295 E HN -0.023 nan 8.360 nan 0.000 0.451 296 A N 0.534 123.602 122.820 0.412 0.000 2.527 296 A HA 0.852 5.168 4.320 -0.007 0.000 0.293 296 A C -1.497 176.384 177.584 0.494 0.000 1.117 296 A CA -0.570 51.746 52.037 0.465 0.000 0.723 296 A CB 1.811 21.025 19.000 0.358 0.000 1.313 296 A HN 0.727 nan 8.150 nan 0.000 0.411 297 K N 0.308 120.964 120.400 0.427 0.000 2.568 297 K HA 0.502 4.818 4.320 -0.007 0.000 0.273 297 K C -0.829 175.866 176.600 0.158 0.000 0.951 297 K CA -0.767 55.671 56.287 0.252 0.000 0.854 297 K CB 1.131 33.725 32.500 0.157 0.000 1.424 297 K HN 0.548 nan 8.250 nan 0.000 0.427 298 N N 0.824 119.588 118.700 0.106 0.000 2.725 298 N HA -0.171 4.565 4.740 -0.007 0.000 0.249 298 N C -0.395 175.169 175.510 0.091 0.000 1.103 298 N CA 0.807 53.903 53.050 0.076 0.000 0.707 298 N CB -1.350 37.165 38.487 0.047 0.000 1.043 298 N HN 0.593 nan 8.380 nan 0.000 0.553 299 L N 0.375 121.667 121.223 0.115 0.000 2.483 299 L HA 0.059 4.395 4.340 -0.007 0.000 0.275 299 L C 1.376 178.294 176.870 0.080 0.000 1.220 299 L CA 0.314 55.219 54.840 0.110 0.000 0.833 299 L CB 0.333 42.470 42.059 0.131 0.000 1.102 299 L HN 0.109 nan 8.230 nan 0.000 0.490 300 K N 2.221 122.662 120.400 0.069 0.000 2.295 300 K HA 0.102 4.419 4.320 -0.007 0.000 0.270 300 K C -0.454 176.179 176.600 0.054 0.000 1.011 300 K CA -0.364 55.954 56.287 0.052 0.000 0.953 300 K CB 0.574 33.100 32.500 0.042 0.000 0.956 300 K HN 0.400 nan 8.250 nan 0.000 0.477 301 K N 4.494 124.921 120.400 0.044 0.000 2.316 301 K HA 0.102 4.418 4.320 -0.007 0.000 0.289 301 K C 0.500 177.124 176.600 0.041 0.000 1.070 301 K CA -0.156 56.157 56.287 0.044 0.000 0.928 301 K CB 0.677 33.198 32.500 0.034 0.000 1.039 301 K HN 0.502 nan 8.250 nan 0.000 0.480 302 M N 1.205 120.834 119.600 0.049 0.000 2.382 302 M HA 0.110 4.586 4.480 -0.007 0.000 0.247 302 M C -0.496 175.825 176.300 0.035 0.000 1.104 302 M CA 0.464 55.790 55.300 0.044 0.000 1.030 302 M CB 0.070 32.705 32.600 0.059 0.000 1.424 302 M HN 0.422 nan 8.290 nan 0.000 0.486 303 D N 1.935 122.356 120.400 0.035 0.000 2.391 303 D HA 0.333 4.969 4.640 -0.007 0.000 0.245 303 D C -0.136 176.176 176.300 0.020 0.000 1.069 303 D CA -0.232 53.782 54.000 0.025 0.000 0.831 303 D CB 2.721 43.538 40.800 0.029 0.000 1.204 303 D HN -0.040 nan 8.370 nan 0.000 0.503 304 V N -0.230 119.692 119.914 0.013 0.000 2.599 304 V HA 0.410 4.526 4.120 -0.007 0.000 0.300 304 V C 1.322 177.423 176.094 0.012 0.000 1.034 304 V CA 0.033 62.340 62.300 0.011 0.000 1.115 304 V CB 0.256 32.083 31.823 0.007 0.000 0.934 304 V HN 0.837 nan 8.190 nan 0.000 0.485 305 G N 2.325 111.132 108.800 0.012 0.000 2.305 305 G HA2 0.190 4.146 3.960 -0.007 0.000 0.287 305 G HA3 0.190 4.146 3.960 -0.007 0.000 0.287 305 G C 0.610 175.519 174.900 0.016 0.000 1.036 305 G CA 0.495 45.602 45.100 0.012 0.000 0.887 305 G HN 2.281 nan 8.290 nan 0.000 0.505 306 G N -2.101 106.711 108.800 0.020 0.000 2.578 306 G HA2 0.693 4.649 3.960 -0.007 0.000 0.302 306 G HA3 0.693 4.649 3.960 -0.007 0.000 0.302 306 G C 0.274 175.193 174.900 0.032 0.000 1.243 306 G CA -0.191 44.924 45.100 0.026 0.000 0.843 306 G HN 0.520 nan 8.290 nan 0.000 0.486 307 L N -0.943 120.304 121.223 0.040 0.000 2.675 307 L HA 0.694 5.030 4.340 -0.007 0.000 0.190 307 L C 0.700 177.606 176.870 0.061 0.000 1.372 307 L CA -0.298 54.572 54.840 0.050 0.000 2.736 307 L CB 0.151 42.243 42.059 0.055 0.000 2.582 307 L HN 0.520 nan 8.230 nan 0.000 1.043 308 S N -1.398 114.349 115.700 0.078 0.000 2.615 308 S HA 0.329 4.795 4.470 -0.007 0.000 0.269 308 S C -1.823 172.852 174.600 0.125 0.000 1.161 308 S CA -0.684 57.575 58.200 0.099 0.000 0.817 308 S CB 2.067 65.333 63.200 0.109 0.000 1.131 308 S HN 0.357 nan 8.310 nan 0.000 0.467 309 D N 2.517 123.017 120.400 0.167 0.000 2.607 309 D HA 0.250 4.886 4.640 -0.007 0.000 0.318 309 D C -2.701 173.782 176.300 0.305 0.000 1.212 309 D CA -1.018 53.113 54.000 0.218 0.000 0.861 309 D CB 0.982 41.933 40.800 0.252 0.000 1.064 309 D HN 0.194 nan 8.370 nan 0.000 0.500 310 P HA 0.064 nan 4.420 nan 0.000 0.271 310 P C -0.838 176.756 177.300 0.489 0.000 1.216 310 P CA -0.037 63.266 63.100 0.339 0.000 0.771 310 P CB 0.476 32.346 31.700 0.283 0.000 0.864 311 Y N 0.628 121.064 120.300 0.226 0.000 2.597 311 Y HA 0.688 5.234 4.550 -0.006 0.000 0.340 311 Y C -1.687 174.218 175.900 0.009 0.000 1.097 311 Y CA -1.617 56.603 58.100 0.200 0.000 1.037 311 Y CB 0.744 39.284 38.460 0.132 0.000 1.305 311 Y HN 0.124 nan 8.280 nan 0.000 0.463 312 V N 2.959 122.749 119.914 -0.207 0.000 2.604 312 V HA 0.586 4.702 4.120 -0.007 0.000 0.305 312 V C -0.817 175.073 176.094 -0.339 0.000 1.043 312 V CA -1.058 61.005 62.300 -0.395 0.000 0.888 312 V CB 1.758 33.282 31.823 -0.498 0.000 0.995 312 V HN 0.871 nan 8.190 nan 0.000 0.429 313 K N 4.165 124.327 120.400 -0.397 0.000 2.375 313 K HA 0.833 5.149 4.320 -0.007 0.000 0.249 313 K C -1.521 174.784 176.600 -0.493 0.000 0.942 313 K CA -0.794 55.251 56.287 -0.403 0.000 0.806 313 K CB 2.627 34.931 32.500 -0.327 0.000 1.227 313 K HN 0.501 nan 8.250 nan 0.000 0.430 314 I N 2.192 122.455 120.570 -0.512 0.000 2.493 314 I HA 0.276 4.442 4.170 -0.007 0.000 0.298 314 I C -0.565 175.335 176.117 -0.362 0.000 0.998 314 I CA -1.090 59.965 61.300 -0.409 0.000 1.137 314 I CB 1.500 39.328 38.000 -0.286 0.000 1.310 314 I HN 0.542 nan 8.210 nan 0.000 0.445 315 H N 5.682 124.663 119.070 -0.150 0.000 2.708 315 H HA 0.343 4.895 4.556 -0.007 0.000 0.320 315 H C -1.046 174.163 175.328 -0.197 0.000 0.991 315 H CA -0.803 55.169 56.048 -0.126 0.000 1.243 315 H CB 2.120 31.805 29.762 -0.129 0.000 1.446 315 H HN 0.294 nan 8.280 nan 0.000 0.502 316 L N 4.848 126.031 121.223 -0.067 0.000 2.281 316 L HA 0.310 4.646 4.340 -0.007 0.000 0.285 316 L C -0.551 176.237 176.870 -0.136 0.000 1.074 316 L CA 0.145 54.833 54.840 -0.255 0.000 0.817 316 L CB 0.052 41.896 42.059 -0.358 0.000 1.168 316 L HN 0.499 nan 8.230 nan 0.000 0.434 317 M N 4.935 124.434 119.600 -0.169 0.000 2.644 317 M HA 0.459 4.935 4.480 -0.007 0.000 0.304 317 M C -0.964 175.245 176.300 -0.152 0.000 1.215 317 M CA -0.509 54.699 55.300 -0.154 0.000 0.871 317 M CB 2.093 34.582 32.600 -0.184 0.000 1.740 317 M HN 0.607 nan 8.290 nan 0.000 0.464 318 Q N 1.640 121.360 119.800 -0.133 0.000 2.334 318 Q HA 0.236 4.572 4.340 -0.007 0.000 0.249 318 Q C -0.728 175.197 176.000 -0.125 0.000 0.909 318 Q CA -0.033 55.689 55.803 -0.134 0.000 0.823 318 Q CB 1.313 29.982 28.738 -0.115 0.000 1.353 318 Q HN 0.930 nan 8.270 nan 0.000 0.433 319 N N 3.006 121.628 118.700 -0.130 0.000 2.738 319 N HA -0.252 4.484 4.740 -0.007 0.000 0.249 319 N C 0.548 176.002 175.510 -0.092 0.000 1.047 319 N CA 0.716 53.704 53.050 -0.103 0.000 0.707 319 N CB -0.906 37.518 38.487 -0.105 0.000 0.937 319 N HN 1.130 nan 8.380 nan 0.000 0.545 320 G N -0.562 108.173 108.800 -0.109 0.000 2.196 320 G HA2 -0.338 3.618 3.960 -0.007 0.000 0.268 320 G HA3 -0.338 3.618 3.960 -0.007 0.000 0.268 320 G C -0.089 174.742 174.900 -0.115 0.000 0.975 320 G CA 1.025 46.055 45.100 -0.117 0.000 0.648 320 G HN 0.430 nan 8.290 nan 0.000 0.538 321 K N 0.385 120.721 120.400 -0.107 0.000 2.213 321 K HA 0.390 4.706 4.320 -0.007 0.000 0.270 321 K C 0.418 176.955 176.600 -0.104 0.000 1.002 321 K CA -0.869 55.360 56.287 -0.096 0.000 0.868 321 K CB 1.433 33.888 32.500 -0.075 0.000 1.093 321 K HN 0.332 nan 8.250 nan 0.000 0.454 322 R N 4.074 124.508 120.500 -0.110 0.000 2.288 322 R HA 0.101 4.437 4.340 -0.007 0.000 0.330 322 R C 0.846 177.116 176.300 -0.051 0.000 1.069 322 R CA 0.072 56.105 56.100 -0.111 0.000 0.941 322 R CB 0.116 30.322 30.300 -0.157 0.000 0.998 322 R HN 0.584 nan 8.270 nan 0.000 0.452 323 L N 2.909 124.115 121.223 -0.029 0.000 2.253 323 L HA 0.192 4.528 4.340 -0.007 0.000 0.205 323 L C 0.645 177.558 176.870 0.071 0.000 1.078 323 L CA 0.777 55.625 54.840 0.012 0.000 0.805 323 L CB -0.009 42.053 42.059 0.005 0.000 0.963 323 L HN 0.453 nan 8.230 nan 0.000 0.459 324 K N 0.046 120.514 120.400 0.113 0.000 2.555 324 K HA 0.519 4.835 4.320 -0.007 0.000 0.279 324 K C -1.405 175.338 176.600 0.237 0.000 0.986 324 K CA -0.605 55.802 56.287 0.199 0.000 0.880 324 K CB 3.007 35.725 32.500 0.363 0.000 1.474 324 K HN -0.159 nan 8.250 nan 0.000 0.433 325 K N 1.459 121.976 120.400 0.196 0.000 2.477 325 K HA 0.539 4.855 4.320 -0.007 0.000 0.255 325 K C -0.886 175.733 176.600 0.031 0.000 0.952 325 K CA -1.062 55.307 56.287 0.136 0.000 0.826 325 K CB 2.049 34.636 32.500 0.143 0.000 1.331 325 K HN 0.243 nan 8.250 nan 0.000 0.437 326 K N 1.632 121.964 120.400 -0.114 0.000 2.551 326 K HA 0.420 4.737 4.320 -0.007 0.000 0.269 326 K C -1.524 174.888 176.600 -0.314 0.000 0.949 326 K CA -0.866 55.282 56.287 -0.231 0.000 0.849 326 K CB 2.675 34.865 32.500 -0.517 0.000 1.411 326 K HN 0.557 nan 8.250 nan 0.000 0.432 327 K N 0.893 121.180 120.400 -0.189 0.000 2.525 327 K HA 0.324 4.640 4.320 -0.007 0.000 0.254 327 K C -0.456 176.214 176.600 0.117 0.000 0.934 327 K CA -0.356 55.891 56.287 -0.066 0.000 0.802 327 K CB 1.630 34.168 32.500 0.064 0.000 1.295 327 K HN 0.763 nan 8.250 nan 0.000 0.433 328 T N -0.366 114.276 114.554 0.147 0.000 2.770 328 T HA 0.247 4.593 4.350 -0.007 0.000 0.281 328 T C 0.832 175.701 174.700 0.281 0.000 0.981 328 T CA -0.323 61.973 62.100 0.327 0.000 0.955 328 T CB 0.863 69.879 68.868 0.248 0.000 1.060 328 T HN 0.687 nan 8.240 nan 0.000 0.531 329 T N -1.143 113.576 114.554 0.276 0.000 2.698 329 T HA 0.492 4.838 4.350 -0.007 0.000 0.295 329 T C 0.239 175.055 174.700 0.193 0.000 1.007 329 T CA -0.886 61.304 62.100 0.150 0.000 0.980 329 T CB -0.141 68.784 68.868 0.094 0.000 1.036 329 T HN 0.593 nan 8.240 nan 0.000 0.526 330 I N 1.136 121.732 120.570 0.044 0.000 2.377 330 I HA 0.394 4.560 4.170 -0.007 0.000 0.293 330 I C 0.295 176.434 176.117 0.037 0.000 0.987 330 I CA -1.151 60.183 61.300 0.056 0.000 1.185 330 I CB 1.590 39.480 38.000 -0.183 0.000 1.341 330 I HN 0.437 nan 8.210 nan 0.000 0.455 331 K N 6.121 126.563 120.400 0.069 0.000 2.182 331 K HA 0.530 4.846 4.320 -0.007 0.000 0.262 331 K C -0.753 175.890 176.600 0.070 0.000 0.957 331 K CA -0.729 55.557 56.287 -0.002 0.000 0.842 331 K CB 2.139 34.564 32.500 -0.125 0.000 1.099 331 K HN 0.490 nan 8.250 nan 0.000 0.438 332 K N 1.344 121.779 120.400 0.058 0.000 2.203 332 K HA 0.188 4.504 4.320 -0.007 0.000 0.251 332 K C -0.305 176.337 176.600 0.070 0.000 0.944 332 K CA -0.832 55.507 56.287 0.086 0.000 0.829 332 K CB 0.863 33.413 32.500 0.084 0.000 1.125 332 K HN 0.581 nan 8.250 nan 0.000 0.430 333 N N 1.252 119.999 118.700 0.079 0.000 2.608 333 N HA -0.196 4.540 4.740 -0.007 0.000 0.273 333 N C -1.740 173.807 175.510 0.061 0.000 1.133 333 N CA 1.236 54.325 53.050 0.064 0.000 0.726 333 N CB -0.492 38.025 38.487 0.050 0.000 0.890 333 N HN 0.681 nan 8.380 nan 0.000 0.548 334 T N 0.806 115.405 114.554 0.075 0.000 2.893 334 T HA 0.448 4.794 4.350 -0.007 0.000 0.337 334 T C 0.068 174.825 174.700 0.096 0.000 1.587 334 T CA -0.624 61.522 62.100 0.076 0.000 1.066 334 T CB 0.470 69.380 68.868 0.070 0.000 1.414 334 T HN 0.137 nan 8.240 nan 0.000 0.488 335 L N 2.143 123.424 121.223 0.096 0.000 2.858 335 L HA 0.447 4.783 4.340 -0.007 0.000 0.251 335 L C 0.140 177.093 176.870 0.139 0.000 1.149 335 L CA -0.015 54.891 54.840 0.110 0.000 0.955 335 L CB 0.189 42.299 42.059 0.085 0.000 1.289 335 L HN 0.458 nan 8.230 nan 0.000 0.542 336 N N 0.588 119.373 118.700 0.141 0.000 2.723 336 N HA 0.190 4.926 4.740 -0.007 0.000 0.290 336 N C -2.588 173.037 175.510 0.192 0.000 1.882 336 N CA -0.899 52.261 53.050 0.183 0.000 0.851 336 N CB 0.712 39.291 38.487 0.153 0.000 1.234 336 N HN -0.004 nan 8.380 nan 0.000 0.491 337 P HA 0.020 nan 4.420 nan 0.000 0.271 337 P C -1.046 176.339 177.300 0.140 0.000 1.218 337 P CA -0.036 63.108 63.100 0.073 0.000 0.780 337 P CB 0.939 32.643 31.700 0.007 0.000 0.901 338 Y N 2.192 122.402 120.300 -0.150 0.000 2.331 338 Y HA 0.303 4.849 4.550 -0.007 0.000 0.334 338 Y C -0.113 175.693 175.900 -0.156 0.000 0.960 338 Y CA -0.275 57.816 58.100 -0.015 0.000 1.130 338 Y CB 1.077 39.549 38.460 0.021 0.000 1.164 338 Y HN 0.260 nan 8.280 nan 0.000 0.458 339 Y N 2.067 122.155 120.300 -0.353 0.000 2.583 339 Y HA 0.123 4.669 4.550 -0.007 0.000 0.270 339 Y C 1.253 176.983 175.900 -0.283 0.000 1.113 339 Y CA 0.561 58.545 58.100 -0.193 0.000 1.307 339 Y CB -0.343 38.078 38.460 -0.064 0.000 1.369 339 Y HN 0.722 nan 8.280 nan 0.000 0.506 340 N N 1.257 119.843 118.700 -0.189 0.000 2.738 340 N HA -0.216 4.520 4.740 -0.007 0.000 0.249 340 N C -1.217 174.275 175.510 -0.030 0.000 1.047 340 N CA 0.142 53.099 53.050 -0.155 0.000 0.707 340 N CB -0.766 37.615 38.487 -0.177 0.000 0.937 340 N HN 0.525 nan 8.380 nan 0.000 0.545 341 E N 0.727 120.947 120.200 0.033 0.000 2.151 341 E HA 0.299 4.645 4.350 -0.007 0.000 0.275 341 E C -0.714 175.816 176.600 -0.116 0.000 0.936 341 E CA -0.564 55.806 56.400 -0.050 0.000 0.777 341 E CB 1.812 31.549 29.700 0.062 0.000 1.108 341 E HN 0.264 nan 8.360 nan 0.000 0.401 342 S N 3.251 118.754 115.700 -0.328 0.000 2.565 342 S HA 0.653 5.119 4.470 -0.007 0.000 0.290 342 S C -1.145 173.080 174.600 -0.625 0.000 1.150 342 S CA -0.464 57.586 58.200 -0.250 0.000 1.058 342 S CB 0.335 63.455 63.200 -0.134 0.000 1.032 342 S HN 0.377 nan 8.310 nan 0.000 0.510 343 F N 1.226 121.145 119.950 -0.053 0.000 2.599 343 F HA 0.573 5.096 4.527 -0.007 0.000 0.311 343 F C 0.284 175.961 175.800 -0.205 0.000 1.076 343 F CA -0.740 57.161 58.000 -0.165 0.000 0.937 343 F CB 2.395 41.273 39.000 -0.203 0.000 1.282 343 F HN 0.446 nan 8.300 nan 0.000 0.460 344 S N 1.074 116.649 115.700 -0.208 0.000 2.568 344 S HA 0.838 5.304 4.470 -0.007 0.000 0.293 344 S C -1.572 172.740 174.600 -0.480 0.000 1.089 344 S CA -0.689 57.405 58.200 -0.176 0.000 0.945 344 S CB 1.718 64.887 63.200 -0.051 0.000 1.077 344 S HN 0.375 nan 8.310 nan 0.000 0.485 345 F N 0.630 120.645 119.950 0.109 0.000 2.599 345 F HA 0.441 4.964 4.527 -0.006 0.000 0.311 345 F C 0.089 175.951 175.800 0.102 0.000 1.076 345 F CA -0.881 57.179 58.000 0.100 0.000 0.937 345 F CB 1.429 40.491 39.000 0.103 0.000 1.282 345 F HN 0.417 nan 8.300 nan 0.000 0.460 346 E N 1.577 121.943 120.200 0.277 0.000 2.055 346 E HA 0.520 4.866 4.350 -0.007 0.000 0.274 346 E C -1.347 175.375 176.600 0.205 0.000 0.949 346 E CA -0.408 56.109 56.400 0.194 0.000 0.775 346 E CB 1.610 31.383 29.700 0.123 0.000 1.097 346 E HN 0.301 nan 8.360 nan 0.000 0.404 347 V N 6.174 126.234 119.914 0.242 0.000 2.340 347 V HA 0.247 4.363 4.120 -0.007 0.000 0.277 347 V C -2.083 174.172 176.094 0.268 0.000 1.017 347 V CA -1.928 60.507 62.300 0.225 0.000 0.820 347 V CB 1.063 33.022 31.823 0.227 0.000 1.028 347 V HN 0.570 nan 8.190 nan 0.000 0.436 348 P HA 0.004 nan 4.420 nan 0.000 0.267 348 P C 0.891 178.351 177.300 0.266 0.000 1.200 348 P CA -0.047 63.175 63.100 0.204 0.000 0.772 348 P CB 0.966 32.744 31.700 0.130 0.000 0.855 349 F N 2.811 122.870 119.950 0.183 0.000 2.184 349 F HA -0.231 4.292 4.527 -0.007 0.000 0.301 349 F C 1.577 177.440 175.800 0.104 0.000 1.076 349 F CA 1.871 59.989 58.000 0.197 0.000 1.295 349 F CB -0.415 38.669 39.000 0.140 0.000 1.026 349 F HN 0.311 nan 8.300 nan 0.000 0.494 350 E N -0.507 119.724 120.200 0.052 0.000 2.511 350 E HA -0.077 4.269 4.350 -0.007 0.000 0.196 350 E C 1.684 178.221 176.600 -0.105 0.000 1.066 350 E CA 0.504 56.867 56.400 -0.061 0.000 0.871 350 E CB -0.115 29.605 29.700 0.033 0.000 0.863 350 E HN 0.608 nan 8.360 nan 0.000 0.520 351 Q N -1.057 118.689 119.800 -0.091 0.000 2.404 351 Q HA 0.144 4.480 4.340 -0.007 0.000 0.262 351 Q C 1.616 177.551 176.000 -0.109 0.000 0.846 351 Q CA -0.187 55.563 55.803 -0.088 0.000 0.978 351 Q CB 0.173 28.893 28.738 -0.030 0.000 1.156 351 Q HN 0.200 nan 8.270 nan 0.000 0.548 352 I N 2.041 122.538 120.570 -0.123 0.000 2.229 352 I HA -0.330 3.836 4.170 -0.007 0.000 0.250 352 I C 1.997 178.099 176.117 -0.025 0.000 1.096 352 I CA 1.778 62.986 61.300 -0.152 0.000 1.358 352 I CB 0.025 37.720 38.000 -0.508 0.000 1.047 352 I HN 0.136 nan 8.210 nan 0.000 0.422 353 Q N 0.229 119.961 119.800 -0.115 0.000 2.488 353 Q HA -0.076 4.260 4.340 -0.007 0.000 0.211 353 Q C 1.513 177.472 176.000 -0.069 0.000 0.967 353 Q CA 1.188 56.975 55.803 -0.026 0.000 0.926 353 Q CB 0.016 28.687 28.738 -0.111 0.000 0.992 353 Q HN 0.577 nan 8.270 nan 0.000 0.506 354 K N -1.427 118.872 120.400 -0.168 0.000 2.402 354 K HA 0.171 4.487 4.320 -0.007 0.000 0.203 354 K C 0.297 176.736 176.600 -0.268 0.000 1.077 354 K CA 0.251 56.313 56.287 -0.374 0.000 1.051 354 K CB 1.075 33.346 32.500 -0.383 0.000 0.907 354 K HN 0.058 nan 8.250 nan 0.000 0.554 355 V N -0.454 119.370 119.914 -0.149 0.000 3.336 355 V HA 0.311 4.427 4.120 -0.007 0.000 0.304 355 V C -0.654 175.282 176.094 -0.263 0.000 1.073 355 V CA -0.674 61.526 62.300 -0.165 0.000 1.074 355 V CB 1.048 32.807 31.823 -0.108 0.000 1.161 355 V HN 0.102 nan 8.190 nan 0.000 0.460 356 Q N 0.318 119.954 119.800 -0.274 0.000 2.289 356 Q HA 0.626 4.962 4.340 -0.007 0.000 0.270 356 Q C -1.743 174.090 176.000 -0.279 0.000 1.038 356 Q CA -0.693 54.925 55.803 -0.307 0.000 0.812 356 Q CB 2.721 31.315 28.738 -0.240 0.000 1.300 356 Q HN 0.688 nan 8.270 nan 0.000 0.427 357 V N 2.893 122.644 119.914 -0.271 0.000 2.328 357 V HA 0.321 4.437 4.120 -0.007 0.000 0.278 357 V C -0.372 175.637 176.094 -0.141 0.000 1.021 357 V CA -0.612 61.551 62.300 -0.230 0.000 0.838 357 V CB 1.504 33.214 31.823 -0.189 0.000 0.999 357 V HN 0.525 nan 8.190 nan 0.000 0.447 358 V N 6.158 125.994 119.914 -0.130 0.000 2.370 358 V HA 0.425 4.541 4.120 -0.007 0.000 0.279 358 V C -0.017 175.973 176.094 -0.172 0.000 1.029 358 V CA -0.550 61.706 62.300 -0.073 0.000 0.870 358 V CB 1.708 33.513 31.823 -0.030 0.000 0.984 358 V HN 0.562 nan 8.190 nan 0.000 0.451 359 V N 4.477 124.263 119.914 -0.214 0.000 2.357 359 V HA 0.498 4.614 4.120 -0.007 0.000 0.284 359 V C 0.205 176.179 176.094 -0.200 0.000 1.018 359 V CA -0.132 61.976 62.300 -0.319 0.000 0.841 359 V CB 1.852 33.344 31.823 -0.551 0.000 0.991 359 V HN 0.975 nan 8.190 nan 0.000 0.437 360 T N 4.340 118.757 114.554 -0.227 0.000 2.841 360 T HA 0.581 4.927 4.350 -0.007 0.000 0.283 360 T C -0.471 174.086 174.700 -0.238 0.000 1.000 360 T CA -0.454 61.540 62.100 -0.177 0.000 0.977 360 T CB 1.916 70.695 68.868 -0.149 0.000 0.979 360 T HN 0.284 nan 8.240 nan 0.000 0.446 361 V N 4.722 124.532 119.914 -0.173 0.000 2.370 361 V HA 0.545 4.661 4.120 -0.007 0.000 0.283 361 V C -0.643 175.334 176.094 -0.195 0.000 1.023 361 V CA -0.651 61.534 62.300 -0.191 0.000 0.857 361 V CB 0.851 32.636 31.823 -0.064 0.000 0.985 361 V HN 0.641 nan 8.190 nan 0.000 0.443 362 L N 3.702 124.705 121.223 -0.367 0.000 2.301 362 L HA 0.628 4.964 4.340 -0.007 0.000 0.264 362 L C -0.079 176.784 176.870 -0.011 0.000 1.016 362 L CA -0.428 54.263 54.840 -0.248 0.000 0.821 362 L CB 1.681 43.520 42.059 -0.367 0.000 1.346 362 L HN 0.570 nan 8.230 nan 0.000 0.429 363 D N 0.296 120.796 120.400 0.167 0.000 2.232 363 D HA 0.103 4.739 4.640 -0.007 0.000 0.242 363 D C -1.307 175.227 176.300 0.391 0.000 1.093 363 D CA -0.418 53.745 54.000 0.271 0.000 0.845 363 D CB 1.094 41.985 40.800 0.152 0.000 1.124 363 D HN 0.425 nan 8.370 nan 0.000 0.467 364 Y N 3.155 123.635 120.300 0.300 0.000 2.377 364 Y HA 0.275 4.821 4.550 -0.007 0.000 0.330 364 Y C -0.941 175.002 175.900 0.073 0.000 1.108 364 Y CA -0.231 57.944 58.100 0.125 0.000 1.308 364 Y CB 0.861 39.300 38.460 -0.034 0.000 1.216 364 Y HN 0.319 nan 8.280 nan 0.000 0.518 365 D N 4.983 124.991 120.400 -0.654 0.000 2.575 365 D HA 0.269 4.905 4.640 -0.007 0.000 0.250 365 D C 0.167 176.018 176.300 -0.748 0.000 1.279 365 D CA -0.533 53.129 54.000 -0.563 0.000 0.925 365 D CB 1.246 41.920 40.800 -0.209 0.000 1.261 365 D HN 0.613 nan 8.370 nan 0.000 0.567 366 K N 2.406 122.356 120.400 -0.751 0.000 1.991 366 K HA -0.039 4.277 4.320 -0.007 0.000 0.212 366 K C 1.071 177.565 176.600 -0.176 0.000 1.049 366 K CA 0.745 56.797 56.287 -0.391 0.000 0.932 366 K CB 0.048 32.452 32.500 -0.159 0.000 0.717 366 K HN 0.477 nan 8.250 nan 0.000 0.441 367 I N 0.542 121.031 120.570 -0.136 0.000 2.257 367 I HA 0.204 4.370 4.170 -0.007 0.000 0.290 367 I C -0.445 175.627 176.117 -0.074 0.000 1.137 367 I CA -0.017 61.238 61.300 -0.074 0.000 1.255 367 I CB -0.404 37.567 38.000 -0.048 0.000 1.485 367 I HN 0.357 nan 8.210 nan 0.000 0.534 368 G N 5.668 114.428 108.800 -0.067 0.000 2.359 368 G HA2 -0.040 3.916 3.960 -0.007 0.000 0.303 368 G HA3 -0.040 3.916 3.960 -0.007 0.000 0.303 368 G C -1.422 173.455 174.900 -0.039 0.000 1.293 368 G CA -0.941 44.131 45.100 -0.047 0.000 0.964 368 G HN 0.609 nan 8.290 nan 0.000 0.531 369 K N 0.203 120.595 120.400 -0.014 0.000 2.326 369 K HA 0.203 4.519 4.320 -0.007 0.000 0.275 369 K C 0.063 176.678 176.600 0.025 0.000 1.018 369 K CA -0.246 56.049 56.287 0.013 0.000 0.962 369 K CB 0.110 32.621 32.500 0.019 0.000 0.953 369 K HN 0.489 nan 8.250 nan 0.000 0.475 370 N N 4.272 123.016 118.700 0.073 0.000 2.469 370 N HA 0.059 4.795 4.740 -0.007 0.000 0.239 370 N C -1.300 174.284 175.510 0.124 0.000 1.053 370 N CA -0.520 52.615 53.050 0.142 0.000 0.937 370 N CB 0.671 39.331 38.487 0.289 0.000 1.163 370 N HN 0.462 nan 8.380 nan 0.000 0.509 371 D N 1.810 122.263 120.400 0.088 0.000 2.277 371 D HA 0.146 4.782 4.640 -0.007 0.000 0.249 371 D C 0.189 176.517 176.300 0.047 0.000 1.134 371 D CA -0.194 53.841 54.000 0.057 0.000 0.863 371 D CB 1.415 42.239 40.800 0.040 0.000 1.143 371 D HN 0.410 nan 8.370 nan 0.000 0.458 372 A N 2.174 125.006 122.820 0.021 0.000 2.462 372 A HA 0.219 4.535 4.320 -0.007 0.000 0.243 372 A C 1.345 178.930 177.584 0.003 0.000 1.076 372 A CA -0.364 51.666 52.037 -0.012 0.000 0.773 372 A CB 0.069 19.057 19.000 -0.021 0.000 1.010 372 A HN 0.745 nan 8.150 nan 0.000 0.493 373 I N -0.124 120.445 120.570 -0.002 0.000 3.462 373 I HA 0.541 4.707 4.170 -0.007 0.000 0.290 373 I C 0.660 176.788 176.117 0.018 0.000 1.236 373 I CA 0.574 61.885 61.300 0.019 0.000 1.418 373 I CB 0.270 38.292 38.000 0.036 0.000 1.102 373 I HN 0.739 nan 8.210 nan 0.000 0.441 374 G N 1.747 110.551 108.800 0.007 0.000 2.338 374 G HA2 0.389 4.345 3.960 -0.007 0.000 0.295 374 G HA3 0.389 4.345 3.960 -0.007 0.000 0.295 374 G C -1.755 173.150 174.900 0.009 0.000 1.461 374 G CA -0.482 44.629 45.100 0.018 0.000 0.817 374 G HN 0.470 nan 8.290 nan 0.000 0.556 375 K N -1.847 118.569 120.400 0.028 0.000 2.507 375 K HA 0.882 5.198 4.320 -0.007 0.000 0.284 375 K C -1.954 174.685 176.600 0.065 0.000 1.038 375 K CA -1.040 55.261 56.287 0.025 0.000 0.903 375 K CB 2.259 34.767 32.500 0.013 0.000 1.531 375 K HN 1.519 nan 8.250 nan 0.000 0.430 376 V N 0.872 120.825 119.914 0.066 0.000 3.167 376 V HA 0.728 4.844 4.120 -0.007 0.000 0.293 376 V C -2.138 174.018 176.094 0.104 0.000 1.379 376 V CA -0.642 61.708 62.300 0.083 0.000 1.019 376 V CB 2.000 33.871 31.823 0.080 0.000 1.115 376 V HN 0.840 nan 8.190 nan 0.000 0.442 377 F N 5.334 125.245 119.950 -0.066 0.000 2.613 377 F HA 0.959 5.483 4.527 -0.006 0.000 0.310 377 F C -0.990 174.742 175.800 -0.115 0.000 1.085 377 F CA -0.568 57.360 58.000 -0.119 0.000 0.945 377 F CB 1.754 40.675 39.000 -0.131 0.000 1.298 377 F HN 0.621 nan 8.300 nan 0.000 0.455 378 V N 0.130 120.013 119.914 -0.051 0.000 3.040 378 V HA 1.080 5.196 4.120 -0.007 0.000 0.312 378 V C -0.033 175.750 176.094 -0.518 0.000 1.115 378 V CA -0.202 61.966 62.300 -0.222 0.000 0.998 378 V CB 0.766 32.614 31.823 0.043 0.000 1.042 378 V HN 2.269 nan 8.190 nan 0.000 0.433 379 G N 1.170 109.406 108.800 -0.939 0.000 2.358 379 G HA2 -0.129 3.827 3.960 -0.007 0.000 0.198 379 G HA3 -0.129 3.827 3.960 -0.007 0.000 0.198 379 G C -0.698 173.799 174.900 -0.672 0.000 1.220 379 G CA -0.138 43.896 45.100 -1.778 0.000 1.187 379 G HN 1.911 nan 8.290 nan 0.000 0.544 380 Y N 2.754 122.747 120.300 -0.513 0.000 2.729 380 Y HA 0.246 4.793 4.550 -0.006 0.000 0.331 380 Y C 1.632 177.505 175.900 -0.043 0.000 1.208 380 Y CA 2.124 60.100 58.100 -0.206 0.000 1.521 380 Y CB -0.309 38.050 38.460 -0.170 0.000 1.233 380 Y HN 0.780 nan 8.280 nan 0.000 0.539 381 N N 1.244 119.638 118.700 -0.511 0.000 2.948 381 N HA -0.243 4.493 4.740 -0.007 0.000 0.239 381 N C -0.490 174.987 175.510 -0.055 0.000 0.954 381 N CA 0.445 53.297 53.050 -0.330 0.000 0.941 381 N CB -0.978 37.329 38.487 -0.300 0.000 1.101 381 N HN 0.580 nan 8.380 nan 0.000 0.579 382 S N -0.066 115.559 115.700 -0.125 0.000 2.614 382 S HA 0.596 5.062 4.470 -0.007 0.000 0.265 382 S C 0.591 175.058 174.600 -0.221 0.000 1.303 382 S CA 0.270 58.241 58.200 -0.382 0.000 1.000 382 S CB 1.999 64.868 63.200 -0.551 0.000 0.935 382 S HN 0.282 nan 8.310 nan 0.000 0.551 383 T N -2.692 111.734 114.554 -0.214 0.000 2.831 383 T HA 0.754 5.100 4.350 -0.007 0.000 0.287 383 T C 1.050 175.701 174.700 -0.081 0.000 1.070 383 T CA -0.184 61.866 62.100 -0.084 0.000 1.010 383 T CB 0.612 69.488 68.868 0.014 0.000 1.264 383 T HN 1.771 nan 8.240 nan 0.000 0.532 384 G N 1.177 109.952 108.800 -0.040 0.000 2.672 384 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.356 384 G HA3 -0.183 3.773 3.960 -0.007 0.000 0.356 384 G C 1.445 176.169 174.900 -0.294 0.000 1.312 384 G CA 1.791 46.807 45.100 -0.140 0.000 0.980 384 G HN 1.867 nan 8.290 nan 0.000 0.540 385 A N -1.161 121.447 122.820 -0.354 0.000 1.917 385 A HA -0.077 4.239 4.320 -0.007 0.000 0.219 385 A C 2.241 179.804 177.584 -0.035 0.000 1.182 385 A CA 2.762 54.635 52.037 -0.274 0.000 0.633 385 A CB -0.590 18.373 19.000 -0.063 0.000 0.819 385 A HN 0.744 nan 8.150 nan 0.000 0.448 386 E N -0.748 119.481 120.200 0.049 0.000 2.106 386 E HA -0.118 4.228 4.350 -0.007 0.000 0.192 386 E C 1.854 178.498 176.600 0.073 0.000 0.984 386 E CA 1.002 57.480 56.400 0.130 0.000 0.806 386 E CB -0.378 29.252 29.700 -0.116 0.000 0.750 386 E HN 0.532 nan 8.360 nan 0.000 0.458 387 L N 0.550 121.749 121.223 -0.040 0.000 2.156 387 L HA -0.056 4.280 4.340 -0.007 0.000 0.208 387 L C 2.188 179.081 176.870 0.039 0.000 1.095 387 L CA 1.496 56.334 54.840 -0.004 0.000 0.770 387 L CB -0.213 41.809 42.059 -0.061 0.000 0.914 387 L HN -0.058 nan 8.230 nan 0.000 0.439 388 R N -1.389 119.057 120.500 -0.089 0.000 2.075 388 R HA -0.226 4.110 4.340 -0.007 0.000 0.232 388 R C 2.396 178.721 176.300 0.043 0.000 1.126 388 R CA 1.774 57.774 56.100 -0.168 0.000 0.963 388 R CB -0.904 29.031 30.300 -0.608 0.000 0.858 388 R HN 0.537 nan 8.270 nan 0.000 0.435 389 H N -0.173 118.915 119.070 0.029 0.000 2.290 389 H HA -0.187 4.365 4.556 -0.006 0.000 0.298 389 H C 1.539 176.962 175.328 0.159 0.000 1.087 389 H CA 2.104 58.225 56.048 0.122 0.000 1.291 389 H CB -0.810 29.096 29.762 0.241 0.000 1.369 389 H HN 0.411 nan 8.280 nan 0.000 0.492 390 W N 0.949 122.266 121.300 0.029 0.000 2.338 390 W HA -0.198 4.458 4.660 -0.007 0.000 0.304 390 W C 2.246 178.742 176.519 -0.038 0.000 1.212 390 W CA 1.822 59.129 57.345 -0.063 0.000 1.264 390 W CB -0.201 29.226 29.460 -0.055 0.000 1.142 390 W HN 0.217 nan 8.180 nan 0.000 0.512 391 S N 0.724 116.489 115.700 0.108 0.000 2.356 391 S HA -0.203 4.263 4.470 -0.007 0.000 0.223 391 S C 1.215 175.782 174.600 -0.055 0.000 1.032 391 S CA 1.768 59.965 58.200 -0.005 0.000 1.005 391 S CB -0.665 62.547 63.200 0.021 0.000 0.867 391 S HN 0.211 nan 8.310 nan 0.000 0.449 392 D N 1.226 121.625 120.400 -0.001 0.000 2.149 392 D HA -0.127 4.509 4.640 -0.007 0.000 0.198 392 D C 1.779 178.063 176.300 -0.027 0.000 0.990 392 D CA 0.855 54.863 54.000 0.013 0.000 0.839 392 D CB -0.339 40.510 40.800 0.081 0.000 0.948 392 D HN 0.351 nan 8.370 nan 0.000 0.460 393 M N 0.130 119.675 119.600 -0.092 0.000 2.065 393 M HA -0.179 4.298 4.480 -0.007 0.000 0.259 393 M C 1.996 178.199 176.300 -0.163 0.000 1.069 393 M CA 1.386 56.592 55.300 -0.157 0.000 1.110 393 M CB -0.077 32.320 32.600 -0.339 0.000 1.328 393 M HN -0.027 nan 8.290 nan 0.000 0.405 394 L N 0.137 121.203 121.223 -0.263 0.000 2.201 394 L HA -0.115 4.221 4.340 -0.007 0.000 0.212 394 L C 2.664 179.510 176.870 -0.040 0.000 1.105 394 L CA 0.954 55.695 54.840 -0.165 0.000 0.775 394 L CB -0.891 41.028 42.059 -0.233 0.000 0.913 394 L HN 0.425 nan 8.230 nan 0.000 0.440 395 A N -0.290 122.506 122.820 -0.040 0.000 2.067 395 A HA -0.050 4.266 4.320 -0.007 0.000 0.217 395 A C 0.686 178.272 177.584 0.003 0.000 1.156 395 A CA 0.836 52.869 52.037 -0.007 0.000 0.683 395 A CB -0.341 18.655 19.000 -0.006 0.000 0.808 395 A HN 0.435 nan 8.150 nan 0.000 0.455 396 N N 0.696 119.396 118.700 -0.000 0.000 3.012 396 N HA 0.272 5.008 4.740 -0.007 0.000 0.270 396 N C -3.005 172.512 175.510 0.011 0.000 1.469 396 N CA -1.371 51.683 53.050 0.007 0.000 0.928 396 N CB 0.939 39.432 38.487 0.010 0.000 1.219 396 N HN 0.270 nan 8.380 nan 0.000 0.492 397 P HA -0.020 nan 4.420 nan 0.000 0.267 397 P C 0.169 177.466 177.300 -0.006 0.000 1.201 397 P CA 0.206 63.316 63.100 0.018 0.000 0.775 397 P CB 0.821 32.527 31.700 0.010 0.000 0.854 398 R N -1.605 118.884 120.500 -0.019 0.000 3.977 398 R HA -0.187 4.149 4.340 -0.007 0.000 0.428 398 R C 0.361 176.659 176.300 -0.004 0.000 1.079 398 R CA 1.237 57.322 56.100 -0.025 0.000 1.269 398 R CB -1.171 29.109 30.300 -0.033 0.000 1.856 398 R HN 0.588 nan 8.270 nan 0.000 0.551 399 R N 0.843 121.347 120.500 0.007 0.000 2.514 399 R HA 0.329 4.665 4.340 -0.007 0.000 0.301 399 R C -2.419 173.898 176.300 0.028 0.000 0.962 399 R CA -1.886 54.223 56.100 0.015 0.000 0.882 399 R CB 1.604 31.912 30.300 0.014 0.000 1.143 399 R HN -0.121 nan 8.270 nan 0.000 0.452 400 P HA 0.168 nan 4.420 nan 0.000 0.287 400 P C -0.590 176.745 177.300 0.058 0.000 1.307 400 P CA -0.203 62.929 63.100 0.053 0.000 0.777 400 P CB 0.795 32.526 31.700 0.052 0.000 0.883 401 I N 3.320 123.941 120.570 0.086 0.000 2.304 401 I HA 0.377 4.543 4.170 -0.007 0.000 0.291 401 I C 0.853 177.074 176.117 0.174 0.000 1.018 401 I CA -0.983 60.386 61.300 0.114 0.000 1.260 401 I CB 0.729 38.821 38.000 0.154 0.000 1.390 401 I HN 0.323 nan 8.210 nan 0.000 0.475 402 A N 6.738 129.573 122.820 0.024 0.000 2.303 402 A HA 0.735 5.051 4.320 -0.007 0.000 0.317 402 A C -0.276 177.121 177.584 -0.312 0.000 1.149 402 A CA -0.396 51.586 52.037 -0.091 0.000 0.822 402 A CB 1.527 20.461 19.000 -0.111 0.000 1.131 402 A HN 0.780 nan 8.150 nan 0.000 0.493 403 Q N 0.952 120.432 119.800 -0.535 0.000 2.438 403 Q HA 0.365 4.701 4.340 -0.007 0.000 0.272 403 Q C -2.186 173.438 176.000 -0.627 0.000 0.994 403 Q CA -0.525 54.873 55.803 -0.676 0.000 0.887 403 Q CB 1.152 29.259 28.738 -1.051 0.000 1.432 403 Q HN 0.770 nan 8.270 nan 0.000 0.392 404 W N 1.929 122.964 121.300 -0.440 0.000 2.316 404 W HA 0.423 5.080 4.660 -0.006 0.000 0.321 404 W C -0.220 176.056 176.519 -0.404 0.000 1.203 404 W CA 0.291 57.486 57.345 -0.250 0.000 1.214 404 W CB 0.935 30.333 29.460 -0.103 0.000 1.169 404 W HN 0.598 nan 8.180 nan 0.000 0.561 405 H N 0.180 119.365 119.070 0.192 0.000 2.717 405 H HA 0.353 4.905 4.556 -0.006 0.000 0.366 405 H C -0.395 175.050 175.328 0.196 0.000 1.132 405 H CA -0.826 55.310 56.048 0.147 0.000 1.180 405 H CB 1.654 31.509 29.762 0.155 0.000 1.678 405 H HN 0.092 nan 8.280 nan 0.000 0.537 406 T N 3.750 118.449 114.554 0.242 0.000 2.761 406 T HA 0.234 4.580 4.350 -0.007 0.000 0.296 406 T C 0.442 175.252 174.700 0.185 0.000 0.934 406 T CA -0.554 61.664 62.100 0.197 0.000 1.091 406 T CB -0.012 68.951 68.868 0.160 0.000 0.896 406 T HN 0.230 nan 8.240 nan 0.000 0.515 407 L N 4.158 125.483 121.223 0.170 0.000 2.456 407 L HA 0.236 4.572 4.340 -0.007 0.000 0.272 407 L C 0.806 177.726 176.870 0.083 0.000 1.189 407 L CA -0.012 54.903 54.840 0.125 0.000 0.846 407 L CB 0.320 42.446 42.059 0.111 0.000 1.111 407 L HN 0.560 nan 8.230 nan 0.000 0.475 408 Q N 1.133 120.971 119.800 0.064 0.000 2.416 408 Q HA 0.464 4.800 4.340 -0.007 0.000 0.279 408 Q C -0.878 175.140 176.000 0.029 0.000 1.101 408 Q CA -1.070 54.754 55.803 0.036 0.000 0.830 408 Q CB 2.695 31.455 28.738 0.037 0.000 1.402 408 Q HN 0.513 nan 8.270 nan 0.000 0.445 409 V N -1.003 118.918 119.914 0.012 0.000 2.599 409 V HA -0.057 4.059 4.120 -0.007 0.000 0.300 409 V C 1.154 177.259 176.094 0.019 0.000 1.034 409 V CA 0.270 62.577 62.300 0.011 0.000 1.115 409 V CB 0.743 32.566 31.823 -0.000 0.000 0.934 409 V HN 0.995 nan 8.190 nan 0.000 0.485 410 E N 2.373 122.583 120.200 0.016 0.000 2.114 410 E HA -0.291 4.055 4.350 -0.007 0.000 0.199 410 E C 1.730 178.339 176.600 0.015 0.000 1.008 410 E CA 2.314 58.723 56.400 0.016 0.000 0.810 410 E CB 0.149 29.854 29.700 0.008 0.000 0.739 410 E HN 0.971 nan 8.360 nan 0.000 0.456 411 E N 0.433 120.640 120.200 0.012 0.000 2.077 411 E HA -0.230 4.116 4.350 -0.007 0.000 0.193 411 E C 1.929 178.541 176.600 0.019 0.000 0.989 411 E CA 1.745 58.152 56.400 0.011 0.000 0.800 411 E CB -0.201 29.505 29.700 0.010 0.000 0.746 411 E HN 0.599 nan 8.360 nan 0.000 0.452 412 E N 0.296 120.510 120.200 0.024 0.000 2.216 412 E HA -0.079 4.267 4.350 -0.007 0.000 0.192 412 E C 1.736 178.376 176.600 0.066 0.000 0.988 412 E CA 0.865 57.287 56.400 0.037 0.000 0.834 412 E CB -0.068 29.641 29.700 0.015 0.000 0.772 412 E HN 0.066 nan 8.360 nan 0.000 0.479 413 V N 1.859 121.815 119.914 0.071 0.000 2.453 413 V HA -0.178 3.938 4.120 -0.007 0.000 0.247 413 V C 1.599 177.732 176.094 0.065 0.000 1.048 413 V CA 1.885 64.260 62.300 0.125 0.000 1.049 413 V CB -0.440 31.467 31.823 0.140 0.000 0.672 413 V HN 0.256 nan 8.190 nan 0.000 0.457 414 D N 0.769 121.177 120.400 0.013 0.000 2.178 414 D HA -0.103 4.533 4.640 -0.007 0.000 0.201 414 D C 2.202 178.480 176.300 -0.037 0.000 0.980 414 D CA 1.545 55.521 54.000 -0.040 0.000 0.842 414 D CB -0.193 40.587 40.800 -0.032 0.000 0.948 414 D HN 0.439 nan 8.370 nan 0.000 0.472 415 A N 0.531 123.355 122.820 0.007 0.000 1.969 415 A HA -0.115 4.201 4.320 -0.007 0.000 0.218 415 A C 2.061 179.661 177.584 0.026 0.000 1.169 415 A CA 1.008 53.056 52.037 0.018 0.000 0.635 415 A CB -0.274 18.755 19.000 0.047 0.000 0.810 415 A HN 0.094 nan 8.150 nan 0.000 0.445 416 M N -0.717 118.921 119.600 0.062 0.000 2.419 416 M HA 0.143 4.619 4.480 -0.007 0.000 0.264 416 M C 1.687 177.972 176.300 -0.026 0.000 1.082 416 M CA 0.944 56.306 55.300 0.103 0.000 1.119 416 M CB -0.996 31.770 32.600 0.275 0.000 1.398 416 M HN 0.355 nan 8.290 nan 0.000 0.453 417 L N -0.403 120.713 121.223 -0.178 0.000 2.509 417 L HA 0.153 4.489 4.340 -0.007 0.000 0.222 417 L C 1.503 178.255 176.870 -0.198 0.000 1.123 417 L CA -0.462 54.159 54.840 -0.365 0.000 0.856 417 L CB -0.508 41.264 42.059 -0.478 0.000 0.985 417 L HN 0.115 nan 8.230 nan 0.000 0.456 418 A N 0.000 122.751 122.820 -0.115 0.000 2.254 418 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 418 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 418 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 418 A HN 0.000 nan 8.150 nan 0.000 0.486