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_B 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 0.000 176.602 176.600 0.004 0.000 1.382 140 E CA 0.000 56.402 56.400 0.003 0.000 0.976 140 E CB 0.000 29.702 29.700 0.004 0.000 0.812 141 K N 4.888 125.290 120.400 0.002 0.000 2.315 141 K HA 0.264 4.586 4.320 0.003 0.000 0.291 141 K C 0.462 177.066 176.600 0.008 0.000 1.074 141 K CA 0.144 56.433 56.287 0.002 0.000 0.936 141 K CB 0.589 33.089 32.500 -0.001 0.000 1.049 141 K HN 0.476 nan 8.250 nan 0.000 0.471 142 L N 1.913 123.143 121.223 0.012 0.000 3.135 142 L HA 0.240 4.582 4.340 0.003 0.000 0.279 142 L C 0.660 177.549 176.870 0.032 0.000 1.200 142 L CA -0.356 54.495 54.840 0.019 0.000 1.016 142 L CB 0.604 42.673 42.059 0.016 0.000 1.391 142 L HN 0.972 nan 8.230 nan 0.000 0.588 143 G N 1.219 110.037 108.800 0.030 0.000 2.710 143 G HA2 -0.150 3.812 3.960 0.003 0.000 0.668 143 G HA3 -0.150 3.812 3.960 0.003 0.000 0.668 143 G C -0.944 173.998 174.900 0.071 0.000 1.320 143 G CA -0.824 44.306 45.100 0.050 0.000 0.860 143 G HN 0.097 nan 8.290 nan 0.000 0.538 144 K N -0.987 119.495 120.400 0.136 0.000 2.281 144 K HA 0.796 5.118 4.320 0.003 0.000 0.242 144 K C -0.884 175.919 176.600 0.339 0.000 0.971 144 K CA -0.939 55.490 56.287 0.237 0.000 0.834 144 K CB 2.525 35.213 32.500 0.313 0.000 1.181 144 K HN 0.681 nan 8.250 nan 0.000 0.435 145 L N 1.048 122.433 121.223 0.270 0.000 2.410 145 L HA 0.303 4.645 4.340 0.003 0.000 0.270 145 L C -1.277 175.576 176.870 -0.028 0.000 0.983 145 L CA -0.198 54.721 54.840 0.131 0.000 0.822 145 L CB 2.060 44.168 42.059 0.083 0.000 1.285 145 L HN 0.638 nan 8.230 nan 0.000 0.409 146 Q N 3.653 123.213 119.800 -0.401 0.000 2.307 146 Q HA 0.479 4.821 4.340 0.003 0.000 0.262 146 Q C -1.868 174.017 176.000 -0.191 0.000 0.961 146 Q CA -0.654 54.722 55.803 -0.710 0.000 0.882 146 Q CB 1.401 29.230 28.738 -1.515 0.000 1.264 146 Q HN 0.691 nan 8.270 nan 0.000 0.446 147 Y N 0.085 120.252 120.300 -0.222 0.000 2.638 147 Y HA 0.770 5.321 4.550 0.003 0.000 0.339 147 Y C -1.321 174.548 175.900 -0.053 0.000 1.084 147 Y CA -1.200 56.853 58.100 -0.078 0.000 1.068 147 Y CB 1.176 39.654 38.460 0.029 0.000 1.294 147 Y HN 0.476 nan 8.280 nan 0.000 0.480 148 S N 1.973 117.627 115.700 -0.076 0.000 2.542 148 S HA 0.819 5.291 4.470 0.003 0.000 0.293 148 S C -1.940 172.700 174.600 0.067 0.000 1.089 148 S CA -0.624 57.486 58.200 -0.150 0.000 0.961 148 S CB 2.053 65.198 63.200 -0.092 0.000 1.062 148 S HN 0.977 nan 8.310 nan 0.000 0.483 149 L N 1.765 123.003 121.223 0.026 0.000 2.464 149 L HA 0.845 5.187 4.340 0.003 0.000 0.266 149 L C -1.703 175.233 176.870 0.110 0.000 0.965 149 L CA -0.025 54.911 54.840 0.159 0.000 0.833 149 L CB 1.949 44.162 42.059 0.256 0.000 1.296 149 L HN 1.101 nan 8.230 nan 0.000 0.405 150 D N 2.340 122.843 120.400 0.171 0.000 2.769 150 D HA 0.278 4.920 4.640 0.003 0.000 0.219 150 D C -2.109 174.296 176.300 0.174 0.000 1.245 150 D CA -0.285 53.814 54.000 0.164 0.000 0.801 150 D CB 1.232 42.062 40.800 0.050 0.000 1.598 150 D HN 0.387 nan 8.370 nan 0.000 0.485 151 Y N 2.359 122.697 120.300 0.064 0.000 2.335 151 Y HA 0.377 4.929 4.550 0.003 0.000 0.339 151 Y C -0.698 174.979 175.900 -0.372 0.000 0.987 151 Y CA -0.713 57.249 58.100 -0.230 0.000 1.140 151 Y CB 1.414 39.522 38.460 -0.587 0.000 1.173 151 Y HN 0.325 nan 8.280 nan 0.000 0.486 152 D N 5.478 125.359 120.400 -0.864 0.000 2.494 152 D HA 0.071 4.713 4.640 0.003 0.000 0.217 152 D C 0.249 176.231 176.300 -0.530 0.000 1.153 152 D CA -0.040 53.660 54.000 -0.501 0.000 0.954 152 D CB -0.216 40.388 40.800 -0.327 0.000 1.034 152 D HN 0.515 nan 8.370 nan 0.000 0.518 153 F N 1.171 121.084 119.950 -0.061 0.000 2.307 153 F HA -0.180 4.349 4.527 0.004 0.000 0.301 153 F C 2.356 178.164 175.800 0.013 0.000 1.076 153 F CA 0.869 58.922 58.000 0.087 0.000 1.383 153 F CB -0.117 38.915 39.000 0.054 0.000 1.055 153 F HN 0.428 nan 8.300 nan 0.000 0.526 154 Q N -0.061 119.807 119.800 0.114 0.000 2.016 154 Q HA -0.114 4.228 4.340 0.003 0.000 0.200 154 Q C 1.266 177.279 176.000 0.022 0.000 0.978 154 Q CA 1.247 57.086 55.803 0.061 0.000 0.833 154 Q CB -0.451 28.302 28.738 0.026 0.000 0.895 154 Q HN 0.444 nan 8.270 nan 0.000 0.427 155 N N 0.878 119.554 118.700 -0.041 0.000 2.235 155 N HA 0.024 4.766 4.740 0.003 0.000 0.209 155 N C -0.695 174.778 175.510 -0.062 0.000 1.122 155 N CA -0.039 52.983 53.050 -0.047 0.000 0.845 155 N CB 0.241 38.687 38.487 -0.069 0.000 1.004 155 N HN 0.148 nan 8.380 nan 0.000 0.499 156 N N 2.197 120.854 118.700 -0.072 0.000 2.669 156 N HA -0.216 4.526 4.740 0.003 0.000 0.266 156 N C -0.906 174.539 175.510 -0.109 0.000 1.024 156 N CA 0.772 53.823 53.050 0.002 0.000 0.766 156 N CB -0.800 37.781 38.487 0.157 0.000 0.898 156 N HN 0.564 nan 8.380 nan 0.000 0.548 157 Q N -1.413 118.096 119.800 -0.485 0.000 2.391 157 Q HA 0.591 4.933 4.340 0.003 0.000 0.279 157 Q C -1.598 174.110 176.000 -0.487 0.000 1.028 157 Q CA -1.197 54.435 55.803 -0.286 0.000 0.836 157 Q CB 1.441 30.096 28.738 -0.139 0.000 1.414 157 Q HN 0.146 nan 8.270 nan 0.000 0.397 158 L N 2.438 123.619 121.223 -0.069 0.000 2.292 158 L HA 0.463 4.805 4.340 0.003 0.000 0.284 158 L C -1.368 175.579 176.870 0.127 0.000 1.065 158 L CA -0.372 54.517 54.840 0.082 0.000 0.806 158 L CB 1.056 43.305 42.059 0.317 0.000 1.175 158 L HN 0.688 nan 8.230 nan 0.000 0.431 159 L N 6.337 127.611 121.223 0.085 0.000 2.280 159 L HA 0.527 4.869 4.340 0.003 0.000 0.287 159 L C -0.828 176.144 176.870 0.171 0.000 1.023 159 L CA -0.802 54.087 54.840 0.081 0.000 0.819 159 L CB 1.537 43.594 42.059 -0.003 0.000 1.212 159 L HN 0.306 nan 8.230 nan 0.000 0.420 160 V N 2.107 122.158 119.914 0.227 0.000 2.417 160 V HA 0.632 4.754 4.120 0.003 0.000 0.291 160 V C 0.481 176.712 176.094 0.229 0.000 1.024 160 V CA -0.500 61.977 62.300 0.294 0.000 0.861 160 V CB 1.714 33.803 31.823 0.443 0.000 0.985 160 V HN 0.861 nan 8.190 nan 0.000 0.436 161 G N 4.986 113.898 108.800 0.187 0.000 2.417 161 G HA2 0.653 4.615 3.960 0.003 0.000 0.320 161 G HA3 0.653 4.615 3.960 0.003 0.000 0.320 161 G C -0.758 174.236 174.900 0.157 0.000 1.204 161 G CA -0.448 44.715 45.100 0.107 0.000 0.923 161 G HN 0.478 nan 8.290 nan 0.000 0.466 162 I N 5.065 125.720 120.570 0.142 0.000 2.347 162 I HA 0.173 4.345 4.170 0.003 0.000 0.283 162 I C 0.756 176.944 176.117 0.120 0.000 1.058 162 I CA -0.736 60.644 61.300 0.133 0.000 1.202 162 I CB 1.062 39.121 38.000 0.098 0.000 1.386 162 I HN 0.355 nan 8.210 nan 0.000 0.475 163 I N 4.330 124.939 120.570 0.065 0.000 2.206 163 I HA -0.059 4.113 4.170 0.003 0.000 0.239 163 I C 0.984 177.156 176.117 0.092 0.000 1.078 163 I CA 1.255 62.570 61.300 0.024 0.000 1.367 163 I CB -0.557 37.369 38.000 -0.123 0.000 1.078 163 I HN 0.660 nan 8.210 nan 0.000 0.413 164 Q N -0.125 119.705 119.800 0.050 0.000 2.829 164 Q HA 0.722 5.064 4.340 0.003 0.000 0.296 164 Q C -1.761 174.289 176.000 0.084 0.000 0.893 164 Q CA -0.953 54.897 55.803 0.079 0.000 0.772 164 Q CB 2.064 30.776 28.738 -0.043 0.000 1.489 164 Q HN 0.081 nan 8.270 nan 0.000 0.420 165 A N 0.202 123.130 122.820 0.179 0.000 2.413 165 A HA 1.010 5.332 4.320 0.003 0.000 0.307 165 A C -1.330 176.429 177.584 0.291 0.000 1.087 165 A CA -0.090 52.107 52.037 0.267 0.000 0.750 165 A CB 1.968 21.140 19.000 0.286 0.000 1.296 165 A HN 1.111 nan 8.150 nan 0.000 0.423 166 A N 0.293 123.327 122.820 0.355 0.000 2.515 166 A HA 0.752 5.074 4.320 0.003 0.000 0.296 166 A C -0.080 177.569 177.584 0.108 0.000 1.094 166 A CA -0.152 52.011 52.037 0.209 0.000 0.718 166 A CB 0.387 19.478 19.000 0.152 0.000 1.307 166 A HN 1.249 nan 8.150 nan 0.000 0.408 167 E N -0.129 120.102 120.200 0.052 0.000 2.539 167 E HA -0.190 4.162 4.350 0.003 0.000 0.253 167 E C -0.484 176.143 176.600 0.044 0.000 1.145 167 E CA 0.507 56.924 56.400 0.029 0.000 0.738 167 E CB -1.557 28.140 29.700 -0.004 0.000 1.308 167 E HN 0.561 nan 8.360 nan 0.000 0.409 168 L N 1.361 122.623 121.223 0.065 0.000 2.525 168 L HA 0.110 4.452 4.340 0.003 0.000 0.278 168 L C -1.241 175.659 176.870 0.050 0.000 1.218 168 L CA -1.372 53.509 54.840 0.068 0.000 0.878 168 L CB -0.362 41.751 42.059 0.089 0.000 1.127 168 L HN -0.060 nan 8.230 nan 0.000 0.492 169 P HA -0.019 nan 4.420 nan 0.000 0.264 169 P C -0.667 176.656 177.300 0.038 0.000 1.193 169 P CA -0.312 62.807 63.100 0.033 0.000 0.763 169 P CB 0.732 32.448 31.700 0.026 0.000 0.810 170 A N 5.055 127.894 122.820 0.032 0.000 2.541 170 A HA 0.362 4.684 4.320 0.003 0.000 0.293 170 A C 0.701 178.306 177.584 0.035 0.000 1.307 170 A CA -0.060 51.998 52.037 0.035 0.000 0.978 170 A CB -1.346 17.671 19.000 0.028 0.000 1.111 170 A HN 0.674 nan 8.150 nan 0.000 0.535 171 L N 0.151 121.400 121.223 0.043 0.000 2.307 171 L HA 0.779 5.121 4.340 0.003 0.000 0.252 171 L C -0.669 176.230 176.870 0.049 0.000 1.191 171 L CA -1.190 53.674 54.840 0.040 0.000 1.206 171 L CB 0.099 42.180 42.059 0.036 0.000 1.687 171 L HN 0.445 nan 8.230 nan 0.000 0.520 172 D N 0.641 121.069 120.400 0.046 0.000 3.302 172 D HA -0.113 4.529 4.640 0.003 0.000 0.169 172 D C 0.284 176.626 176.300 0.069 0.000 1.008 172 D CA 1.107 55.139 54.000 0.053 0.000 0.662 172 D CB -0.181 40.652 40.800 0.056 0.000 1.090 172 D HN 0.774 nan 8.370 nan 0.000 0.500 173 M N 0.002 119.641 119.600 0.065 0.000 3.005 173 M HA -0.122 4.360 4.480 0.003 0.000 0.219 173 M C 0.993 177.333 176.300 0.067 0.000 0.552 173 M CA 0.874 56.220 55.300 0.077 0.000 0.818 173 M CB -2.571 30.091 32.600 0.104 0.000 2.929 173 M HN 1.562 nan 8.290 nan 0.000 0.384 174 G N -0.152 108.680 108.800 0.052 0.000 2.520 174 G HA2 -0.163 3.799 3.960 0.003 0.000 0.248 174 G HA3 -0.163 3.799 3.960 0.003 0.000 0.248 174 G C 0.608 175.534 174.900 0.044 0.000 1.161 174 G CA 0.728 45.855 45.100 0.045 0.000 0.946 174 G HN 1.031 nan 8.290 nan 0.000 0.565 175 G N -0.183 108.643 108.800 0.043 0.000 2.442 175 G HA2 0.311 4.273 3.960 0.003 0.000 0.219 175 G HA3 0.311 4.273 3.960 0.003 0.000 0.219 175 G C 1.140 176.068 174.900 0.047 0.000 1.141 175 G CA 2.920 48.044 45.100 0.040 0.000 0.763 175 G HN 1.980 nan 8.290 nan 0.000 0.554 176 T N -3.584 111.005 114.554 0.058 0.000 2.550 176 T HA 0.688 5.040 4.350 0.003 0.000 0.256 176 T C -0.513 174.240 174.700 0.088 0.000 0.866 176 T CA -0.396 61.745 62.100 0.069 0.000 1.163 176 T CB 1.918 70.828 68.868 0.070 0.000 1.460 176 T HN 0.041 nan 8.240 nan 0.000 0.498 177 S N -0.127 115.638 115.700 0.109 0.000 2.651 177 S HA 0.602 5.074 4.470 0.003 0.000 0.279 177 S C -1.846 172.862 174.600 0.180 0.000 1.148 177 S CA -0.861 57.426 58.200 0.145 0.000 0.837 177 S CB 1.638 64.926 63.200 0.146 0.000 1.138 177 S HN 0.715 nan 8.310 nan 0.000 0.478 178 D N 3.062 123.608 120.400 0.244 0.000 2.483 178 D HA 0.284 4.926 4.640 0.003 0.000 0.281 178 D C -2.529 174.004 176.300 0.388 0.000 1.174 178 D CA -1.172 52.997 54.000 0.282 0.000 0.938 178 D CB 1.130 42.122 40.800 0.320 0.000 1.002 178 D HN 0.196 nan 8.370 nan 0.000 0.501 179 P HA 0.149 nan 4.420 nan 0.000 0.275 179 P C -0.874 176.834 177.300 0.680 0.000 1.228 179 P CA -0.177 63.206 63.100 0.471 0.000 0.786 179 P CB 0.807 32.721 31.700 0.358 0.000 0.927 180 Y N -0.551 119.974 120.300 0.376 0.000 2.656 180 Y HA 0.638 5.190 4.550 0.004 0.000 0.334 180 Y C -1.886 174.086 175.900 0.119 0.000 1.179 180 Y CA -1.561 56.713 58.100 0.291 0.000 1.050 180 Y CB 0.404 39.003 38.460 0.231 0.000 1.308 180 Y HN 0.123 nan 8.280 nan 0.000 0.456 181 V N 2.459 122.295 119.914 -0.130 0.000 2.604 181 V HA 0.491 4.613 4.120 0.003 0.000 0.305 181 V C -0.546 175.471 176.094 -0.128 0.000 1.043 181 V CA -1.216 60.966 62.300 -0.196 0.000 0.888 181 V CB 1.729 33.373 31.823 -0.298 0.000 0.995 181 V HN 0.719 nan 8.190 nan 0.000 0.429 182 K N 2.793 123.146 120.400 -0.079 0.000 2.185 182 K HA 0.732 5.054 4.320 0.003 0.000 0.269 182 K C -1.304 175.336 176.600 0.067 0.000 0.987 182 K CA -0.555 55.719 56.287 -0.022 0.000 0.865 182 K CB 2.196 34.686 32.500 -0.016 0.000 1.090 182 K HN 0.459 nan 8.250 nan 0.000 0.450 183 V N 5.044 124.968 119.914 0.017 0.000 2.487 183 V HA 0.538 4.660 4.120 0.003 0.000 0.298 183 V C -0.844 175.433 176.094 0.305 0.000 1.028 183 V CA -0.878 61.456 62.300 0.057 0.000 0.860 183 V CB 0.611 32.368 31.823 -0.110 0.000 0.991 183 V HN 0.715 nan 8.190 nan 0.000 0.427 184 F N 2.758 122.719 119.950 0.019 0.000 2.668 184 F HA 0.729 5.258 4.527 0.003 0.000 0.309 184 F C -1.462 174.145 175.800 -0.321 0.000 1.117 184 F CA -1.375 56.587 58.000 -0.064 0.000 0.951 184 F CB 1.785 40.722 39.000 -0.104 0.000 1.323 184 F HN 0.296 nan 8.300 nan 0.000 0.451 185 L N 4.065 125.028 121.223 -0.433 0.000 2.272 185 L HA 0.453 4.795 4.340 0.003 0.000 0.284 185 L C -0.592 176.167 176.870 -0.184 0.000 1.045 185 L CA -0.672 53.849 54.840 -0.532 0.000 0.842 185 L CB 0.962 42.518 42.059 -0.837 0.000 1.224 185 L HN 0.653 nan 8.230 nan 0.000 0.430 186 L N 6.463 127.598 121.223 -0.147 0.000 2.467 186 L HA 0.187 4.529 4.340 0.003 0.000 0.270 186 L C -1.368 175.463 176.870 -0.065 0.000 1.205 186 L CA -1.118 53.704 54.840 -0.029 0.000 0.828 186 L CB 0.722 42.758 42.059 -0.038 0.000 1.101 186 L HN 0.452 nan 8.230 nan 0.000 0.479 187 P HA 0.011 nan 4.420 nan 0.000 0.243 187 P C 0.225 177.531 177.300 0.010 0.000 1.672 187 P CA 0.014 63.114 63.100 0.001 0.000 1.000 187 P CB 0.319 32.013 31.700 -0.010 0.000 1.562 188 D N 2.143 122.550 120.400 0.012 0.000 2.077 188 D HA -0.211 4.431 4.640 0.003 0.000 0.193 188 D C 1.550 177.851 176.300 0.001 0.000 0.989 188 D CA 1.612 55.617 54.000 0.008 0.000 0.831 188 D CB 0.011 40.818 40.800 0.011 0.000 0.979 188 D HN 0.128 nan 8.370 nan 0.000 0.449 189 K N -0.632 119.783 120.400 0.024 0.000 3.564 189 K HA -0.290 4.032 4.320 0.003 0.000 0.278 189 K C 1.267 177.762 176.600 -0.176 0.000 1.048 189 K CA 1.790 58.020 56.287 -0.094 0.000 1.109 189 K CB -1.177 31.296 32.500 -0.045 0.000 1.405 189 K HN 0.182 nan 8.250 nan 0.000 0.452 190 K N 0.896 121.236 120.400 -0.101 0.000 2.262 190 K HA 0.047 4.369 4.320 0.003 0.000 0.200 190 K C 0.748 177.280 176.600 -0.115 0.000 1.049 190 K CA 0.611 56.840 56.287 -0.096 0.000 0.979 190 K CB 0.212 32.682 32.500 -0.050 0.000 0.773 190 K HN 0.144 nan 8.250 nan 0.000 0.474 191 K N 1.943 122.271 120.400 -0.119 0.000 2.367 191 K HA 0.187 4.509 4.320 0.003 0.000 0.263 191 K C -1.236 175.206 176.600 -0.264 0.000 1.000 191 K CA -0.273 55.909 56.287 -0.174 0.000 0.891 191 K CB 0.900 33.321 32.500 -0.132 0.000 1.117 191 K HN -0.169 nan 8.250 nan 0.000 0.443 192 K N 3.164 123.368 120.400 -0.325 0.000 2.328 192 K HA 0.473 4.795 4.320 0.003 0.000 0.246 192 K C -1.015 175.354 176.600 -0.384 0.000 0.955 192 K CA -0.828 55.279 56.287 -0.299 0.000 0.817 192 K CB 1.233 33.591 32.500 -0.237 0.000 1.208 192 K HN 0.242 nan 8.250 nan 0.000 0.432 193 F N 0.850 120.731 119.950 -0.116 0.000 2.575 193 F HA 0.435 4.964 4.527 0.003 0.000 0.330 193 F C 0.050 175.667 175.800 -0.304 0.000 1.056 193 F CA -0.843 56.983 58.000 -0.289 0.000 0.964 193 F CB 1.776 40.338 39.000 -0.730 0.000 1.258 193 F HN 0.386 nan 8.300 nan 0.000 0.484 194 E N -0.349 119.896 120.200 0.076 0.000 2.340 194 E HA 0.427 4.779 4.350 0.003 0.000 0.273 194 E C -0.955 175.829 176.600 0.306 0.000 0.891 194 E CA -0.937 55.545 56.400 0.137 0.000 0.757 194 E CB 2.470 32.291 29.700 0.201 0.000 1.231 194 E HN 0.648 nan 8.360 nan 0.000 0.439 195 T N -1.089 113.648 114.554 0.306 0.000 2.824 195 T HA 0.281 4.633 4.350 0.003 0.000 0.277 195 T C 0.327 175.212 174.700 0.307 0.000 0.975 195 T CA -0.870 61.430 62.100 0.333 0.000 0.966 195 T CB 1.162 70.063 68.868 0.055 0.000 1.054 195 T HN 0.388 nan 8.240 nan 0.000 0.533 196 K N 0.268 120.859 120.400 0.319 0.000 2.319 196 K HA 0.307 4.629 4.320 0.003 0.000 0.265 196 K C -0.688 176.099 176.600 0.312 0.000 1.000 196 K CA -0.679 55.730 56.287 0.204 0.000 0.943 196 K CB 0.346 32.921 32.500 0.125 0.000 0.950 196 K HN 0.457 nan 8.250 nan 0.000 0.485 197 V N 4.736 124.683 119.914 0.055 0.000 2.488 197 V HA 0.089 4.211 4.120 0.003 0.000 0.277 197 V C 0.173 176.322 176.094 0.093 0.000 1.046 197 V CA -0.300 62.038 62.300 0.064 0.000 0.986 197 V CB 0.668 32.272 31.823 -0.364 0.000 0.989 197 V HN 0.724 nan 8.190 nan 0.000 0.475 198 H N 4.714 123.875 119.070 0.152 0.000 2.473 198 H HA 0.459 5.017 4.556 0.003 0.000 0.327 198 H C -0.108 175.249 175.328 0.050 0.000 1.105 198 H CA -0.701 55.382 56.048 0.057 0.000 1.280 198 H CB 1.455 31.204 29.762 -0.021 0.000 1.450 198 H HN 0.555 nan 8.280 nan 0.000 0.492 199 R N 2.208 122.751 120.500 0.073 0.000 2.357 199 R HA 0.115 4.457 4.340 0.003 0.000 0.296 199 R C -0.081 176.270 176.300 0.085 0.000 1.052 199 R CA -0.907 55.233 56.100 0.067 0.000 0.988 199 R CB 0.803 31.112 30.300 0.014 0.000 1.025 199 R HN 0.529 nan 8.270 nan 0.000 0.469 200 K N 0.355 120.813 120.400 0.096 0.000 4.430 200 K HA -0.246 4.076 4.320 0.003 0.000 0.283 200 K C -0.511 176.134 176.600 0.076 0.000 0.845 200 K CA 1.152 57.490 56.287 0.085 0.000 0.819 200 K CB -1.029 31.510 32.500 0.065 0.000 1.735 200 K HN 0.740 nan 8.250 nan 0.000 0.429 201 T N -0.006 114.600 114.554 0.086 0.000 2.885 201 T HA 0.538 4.890 4.350 0.003 0.000 0.322 201 T C -0.268 174.472 174.700 0.067 0.000 1.387 201 T CA -1.002 61.137 62.100 0.065 0.000 1.041 201 T CB 0.912 69.810 68.868 0.051 0.000 1.287 201 T HN 0.219 nan 8.240 nan 0.000 0.491 202 L N 2.611 123.865 121.223 0.051 0.000 2.766 202 L HA 0.485 4.827 4.340 0.003 0.000 0.242 202 L C 0.610 177.510 176.870 0.049 0.000 1.136 202 L CA -0.128 54.746 54.840 0.057 0.000 0.933 202 L CB 0.242 42.331 42.059 0.049 0.000 1.241 202 L HN 0.525 nan 8.230 nan 0.000 0.522 203 N N 1.480 120.194 118.700 0.023 0.000 2.733 203 N HA 0.228 4.970 4.740 0.003 0.000 0.271 203 N C -2.648 172.818 175.510 -0.072 0.000 1.720 203 N CA -0.649 52.410 53.050 0.016 0.000 0.803 203 N CB 1.588 40.093 38.487 0.030 0.000 1.208 203 N HN -0.002 nan 8.380 nan 0.000 0.498 204 P HA 0.163 nan 4.420 nan 0.000 0.276 204 P C -0.245 176.628 177.300 -0.711 0.000 1.230 204 P CA -0.162 62.592 63.100 -0.577 0.000 0.776 204 P CB 1.673 32.835 31.700 -0.896 0.000 0.888 205 V N 4.924 124.448 119.914 -0.651 0.000 2.328 205 V HA 0.165 4.287 4.120 0.003 0.000 0.278 205 V C 0.822 176.632 176.094 -0.473 0.000 1.021 205 V CA -0.069 61.998 62.300 -0.388 0.000 0.838 205 V CB 0.286 32.033 31.823 -0.127 0.000 0.999 205 V HN 0.428 nan 8.190 nan 0.000 0.447 206 F N 1.420 121.294 119.950 -0.127 0.000 2.243 206 F HA 0.172 4.701 4.527 0.004 0.000 0.287 206 F C 1.612 177.425 175.800 0.022 0.000 1.067 206 F CA 0.112 58.097 58.000 -0.025 0.000 1.304 206 F CB -0.053 38.945 39.000 -0.003 0.000 1.087 206 F HN 0.567 nan 8.300 nan 0.000 0.513 207 N N 1.388 120.194 118.700 0.178 0.000 2.735 207 N HA -0.200 4.542 4.740 0.003 0.000 0.248 207 N C -0.657 174.863 175.510 0.017 0.000 1.083 207 N CA 0.754 53.843 53.050 0.065 0.000 0.703 207 N CB -1.524 36.986 38.487 0.038 0.000 1.005 207 N HN 0.494 nan 8.380 nan 0.000 0.550 208 E N 0.277 120.483 120.200 0.010 0.000 2.202 208 E HA 0.395 4.747 4.350 0.003 0.000 0.272 208 E C -0.318 176.071 176.600 -0.352 0.000 0.951 208 E CA -0.548 55.736 56.400 -0.194 0.000 0.813 208 E CB 1.018 30.601 29.700 -0.195 0.000 1.151 208 E HN 0.059 nan 8.360 nan 0.000 0.398 209 Q N 1.329 120.787 119.800 -0.570 0.000 2.342 209 Q HA 0.535 4.877 4.340 0.003 0.000 0.267 209 Q C -1.390 174.094 176.000 -0.861 0.000 1.038 209 Q CA -0.346 55.159 55.803 -0.497 0.000 0.832 209 Q CB 1.401 29.965 28.738 -0.291 0.000 1.323 209 Q HN 0.321 nan 8.270 nan 0.000 0.448 210 F N -0.570 119.277 119.950 -0.172 0.000 2.603 210 F HA 0.732 5.261 4.527 0.003 0.000 0.317 210 F C -0.020 175.587 175.800 -0.322 0.000 1.066 210 F CA -0.725 57.058 58.000 -0.362 0.000 0.941 210 F CB 2.542 41.362 39.000 -0.301 0.000 1.291 210 F HN 0.224 nan 8.300 nan 0.000 0.472 211 T N 1.849 116.226 114.554 -0.295 0.000 2.886 211 T HA 0.590 4.942 4.350 0.003 0.000 0.292 211 T C -1.593 172.954 174.700 -0.255 0.000 1.012 211 T CA -0.478 61.505 62.100 -0.195 0.000 0.982 211 T CB 0.717 69.493 68.868 -0.153 0.000 1.018 211 T HN 0.227 nan 8.240 nan 0.000 0.451 212 F N 2.590 122.647 119.950 0.177 0.000 2.434 212 F HA 0.412 4.941 4.527 0.003 0.000 0.355 212 F C 0.621 176.483 175.800 0.102 0.000 1.115 212 F CA -1.053 57.057 58.000 0.184 0.000 1.010 212 F CB 1.312 40.415 39.000 0.172 0.000 1.234 212 F HN 0.211 nan 8.300 nan 0.000 0.439 213 K N 3.491 124.030 120.400 0.232 0.000 2.294 213 K HA 0.467 4.789 4.320 0.003 0.000 0.288 213 K C -0.896 175.807 176.600 0.172 0.000 1.072 213 K CA -0.065 56.311 56.287 0.148 0.000 0.960 213 K CB 0.627 33.188 32.500 0.102 0.000 1.043 213 K HN 0.328 nan 8.250 nan 0.000 0.455 214 V N 5.371 125.398 119.914 0.189 0.000 2.733 214 V HA 0.236 4.358 4.120 0.003 0.000 0.306 214 V C -2.436 173.787 176.094 0.215 0.000 1.084 214 V CA -2.293 60.111 62.300 0.174 0.000 0.905 214 V CB 2.017 33.934 31.823 0.156 0.000 1.010 214 V HN 0.574 nan 8.190 nan 0.000 0.424 215 P HA 0.097 nan 4.420 nan 0.000 0.268 215 P C 0.207 177.552 177.300 0.075 0.000 1.204 215 P CA 0.046 63.237 63.100 0.152 0.000 0.768 215 P CB 0.430 32.184 31.700 0.090 0.000 0.842 216 Y N 3.374 123.608 120.300 -0.110 0.000 2.181 216 Y HA -0.273 4.279 4.550 0.003 0.000 0.284 216 Y C 1.990 177.742 175.900 -0.247 0.000 1.179 216 Y CA 2.491 60.317 58.100 -0.457 0.000 1.179 216 Y CB -0.634 37.586 38.460 -0.401 0.000 0.973 216 Y HN 0.346 nan 8.280 nan 0.000 0.519 217 S N -1.004 114.627 115.700 -0.116 0.000 2.720 217 S HA 0.019 4.491 4.470 0.003 0.000 0.222 217 S C 0.882 175.401 174.600 -0.134 0.000 0.958 217 S CA 0.664 58.778 58.200 -0.143 0.000 0.943 217 S CB -0.295 62.894 63.200 -0.019 0.000 0.779 217 S HN 0.637 nan 8.310 nan 0.000 0.526 218 E N -0.355 119.760 120.200 -0.142 0.000 2.758 218 E HA 0.270 4.622 4.350 0.003 0.000 0.215 218 E C 0.412 176.939 176.600 -0.122 0.000 0.985 218 E CA -0.158 56.185 56.400 -0.094 0.000 1.102 218 E CB 0.340 30.019 29.700 -0.036 0.000 1.042 218 E HN 0.240 nan 8.360 nan 0.000 0.480 219 L N 1.090 122.181 121.223 -0.219 0.000 2.131 219 L HA 0.135 4.477 4.340 0.003 0.000 0.206 219 L C 1.060 177.849 176.870 -0.134 0.000 1.087 219 L CA 0.884 55.599 54.840 -0.209 0.000 0.767 219 L CB -0.410 41.406 42.059 -0.405 0.000 0.917 219 L HN 0.010 nan 8.230 nan 0.000 0.441 220 A N -0.902 121.832 122.820 -0.144 0.000 2.511 220 A HA 0.414 4.736 4.320 0.003 0.000 0.242 220 A C 1.448 178.992 177.584 -0.068 0.000 1.069 220 A CA 0.574 52.558 52.037 -0.088 0.000 0.763 220 A CB -0.559 18.389 19.000 -0.087 0.000 1.001 220 A HN 0.792 nan 8.150 nan 0.000 0.498 221 G N 1.464 110.231 108.800 -0.054 0.000 2.175 221 G HA2 -0.199 3.763 3.960 0.003 0.000 0.244 221 G HA3 -0.199 3.763 3.960 0.003 0.000 0.244 221 G C 0.186 175.051 174.900 -0.058 0.000 0.982 221 G CA 0.592 45.662 45.100 -0.050 0.000 0.641 221 G HN 0.832 nan 8.290 nan 0.000 0.527 222 K N 0.587 120.947 120.400 -0.066 0.000 2.156 222 K HA 0.654 4.976 4.320 0.003 0.000 0.254 222 K C -0.740 175.797 176.600 -0.104 0.000 0.950 222 K CA -0.347 55.888 56.287 -0.087 0.000 0.849 222 K CB 1.716 34.159 32.500 -0.094 0.000 1.100 222 K HN 0.080 nan 8.250 nan 0.000 0.434 223 T N 2.167 116.633 114.554 -0.148 0.000 2.879 223 T HA 0.220 4.572 4.350 0.003 0.000 0.290 223 T C -1.034 173.493 174.700 -0.287 0.000 0.993 223 T CA -0.729 61.255 62.100 -0.193 0.000 0.975 223 T CB 1.056 69.812 68.868 -0.186 0.000 0.981 223 T HN 0.273 nan 8.240 nan 0.000 0.439 224 L N 4.835 125.877 121.223 -0.302 0.000 2.319 224 L HA 0.579 4.921 4.340 0.003 0.000 0.280 224 L C -0.818 175.766 176.870 -0.478 0.000 1.099 224 L CA 0.008 54.625 54.840 -0.371 0.000 0.828 224 L CB 0.495 42.405 42.059 -0.249 0.000 1.150 224 L HN 0.456 nan 8.230 nan 0.000 0.442 225 V N 7.019 126.546 119.914 -0.646 0.000 2.409 225 V HA 0.464 4.586 4.120 0.003 0.000 0.291 225 V C -0.040 175.729 176.094 -0.542 0.000 1.020 225 V CA -0.451 61.409 62.300 -0.734 0.000 0.848 225 V CB 1.514 32.552 31.823 -1.309 0.000 0.990 225 V HN 0.762 nan 8.190 nan 0.000 0.430 226 M N 4.812 124.226 119.600 -0.310 0.000 2.018 226 M HA 0.658 5.140 4.480 0.003 0.000 0.311 226 M C -0.253 176.009 176.300 -0.064 0.000 0.928 226 M CA -0.272 54.942 55.300 -0.144 0.000 0.911 226 M CB 1.775 34.314 32.600 -0.101 0.000 1.447 226 M HN 0.664 nan 8.290 nan 0.000 0.407 227 A N 3.195 126.017 122.820 0.003 0.000 2.288 227 A HA 0.724 5.046 4.320 0.003 0.000 0.320 227 A C -0.322 177.273 177.584 0.018 0.000 1.217 227 A CA -0.642 51.403 52.037 0.014 0.000 0.840 227 A CB 0.816 19.883 19.000 0.112 0.000 1.179 227 A HN 0.586 nan 8.150 nan 0.000 0.504 228 V N 4.046 123.923 119.914 -0.062 0.000 2.368 228 V HA 0.242 4.364 4.120 0.003 0.000 0.266 228 V C -0.689 175.338 176.094 -0.111 0.000 1.045 228 V CA -0.091 62.192 62.300 -0.028 0.000 0.899 228 V CB -0.553 31.290 31.823 0.032 0.000 1.006 228 V HN 0.748 nan 8.190 nan 0.000 0.470 229 Y N 1.949 122.072 120.300 -0.295 0.000 2.488 229 Y HA 0.488 5.040 4.550 0.003 0.000 0.325 229 Y C 0.463 176.371 175.900 0.015 0.000 1.204 229 Y CA -1.027 56.915 58.100 -0.263 0.000 1.229 229 Y CB 1.070 39.168 38.460 -0.604 0.000 1.274 229 Y HN 0.504 nan 8.280 nan 0.000 0.493 230 D N 1.458 122.034 120.400 0.293 0.000 2.344 230 D HA 0.113 4.755 4.640 0.003 0.000 0.239 230 D C -1.149 175.407 176.300 0.426 0.000 1.064 230 D CA -0.515 53.684 54.000 0.332 0.000 0.829 230 D CB 0.629 41.545 40.800 0.194 0.000 1.129 230 D HN 0.318 nan 8.370 nan 0.000 0.506 231 F N 4.297 124.462 119.950 0.359 0.000 2.529 231 F HA 0.190 4.718 4.527 0.003 0.000 0.365 231 F C 0.118 175.997 175.800 0.132 0.000 1.102 231 F CA 0.232 58.363 58.000 0.218 0.000 1.271 231 F CB 0.518 39.544 39.000 0.044 0.000 1.120 231 F HN 0.285 nan 8.300 nan 0.000 0.579 232 D N 5.133 124.918 120.400 -1.024 0.000 2.736 232 D HA 0.188 4.830 4.640 0.003 0.000 0.223 232 D C -0.373 175.308 176.300 -1.032 0.000 1.231 232 D CA -0.756 52.806 54.000 -0.730 0.000 0.818 232 D CB 1.300 42.022 40.800 -0.129 0.000 1.587 232 D HN 0.633 nan 8.370 nan 0.000 0.463 233 R N 0.526 120.538 120.500 -0.814 0.000 2.313 233 R HA 0.164 4.506 4.340 0.003 0.000 0.199 233 R C 0.042 175.901 176.300 -0.735 0.000 0.958 233 R CA 0.285 55.902 56.100 -0.805 0.000 1.047 233 R CB -0.081 29.774 30.300 -0.742 0.000 0.955 233 R HN 0.260 nan 8.270 nan 0.000 0.481 234 F N -0.954 118.942 119.950 -0.090 0.000 2.362 234 F HA 0.184 4.712 4.527 0.003 0.000 0.340 234 F C 1.472 177.208 175.800 -0.106 0.000 1.088 234 F CA -0.804 57.212 58.000 0.027 0.000 1.096 234 F CB 0.473 39.454 39.000 -0.032 0.000 1.486 234 F HN -0.358 nan 8.300 nan 0.000 0.500 235 S N -0.205 115.424 115.700 -0.118 0.000 2.519 235 S HA 0.153 4.625 4.470 0.003 0.000 0.245 235 S C 1.256 175.830 174.600 -0.042 0.000 1.152 235 S CA -0.239 57.863 58.200 -0.165 0.000 1.175 235 S CB -0.607 62.312 63.200 -0.468 0.000 0.829 235 S HN 0.450 nan 8.310 nan 0.000 0.472 236 K N 1.052 121.474 120.400 0.038 0.000 2.097 236 K HA -0.004 4.318 4.320 0.003 0.000 0.206 236 K C 0.847 177.553 176.600 0.177 0.000 1.049 236 K CA 0.730 57.060 56.287 0.072 0.000 0.933 236 K CB -0.373 32.171 32.500 0.074 0.000 0.717 236 K HN 0.596 nan 8.250 nan 0.000 0.442 237 H N 0.900 120.026 119.070 0.093 0.000 2.626 237 H HA -0.195 4.363 4.556 0.004 0.000 0.317 237 H C -1.152 174.302 175.328 0.210 0.000 1.140 237 H CA 0.762 56.940 56.048 0.215 0.000 1.134 237 H CB -1.376 28.473 29.762 0.145 0.000 1.486 237 H HN 0.194 nan 8.280 nan 0.000 0.417 238 D N 1.369 121.890 120.400 0.201 0.000 2.325 238 D HA 0.247 4.889 4.640 0.003 0.000 0.251 238 D C 0.505 176.744 176.300 -0.101 0.000 1.196 238 D CA -0.380 53.662 54.000 0.070 0.000 0.866 238 D CB 0.177 41.018 40.800 0.069 0.000 1.101 238 D HN 0.410 nan 8.370 nan 0.000 0.476 239 I N 5.905 126.314 120.570 -0.269 0.000 2.312 239 I HA 0.138 4.310 4.170 0.003 0.000 0.291 239 I C 1.736 177.720 176.117 -0.222 0.000 1.031 239 I CA -0.596 60.407 61.300 -0.496 0.000 1.293 239 I CB 1.331 38.994 38.000 -0.562 0.000 1.403 239 I HN 0.396 nan 8.210 nan 0.000 0.484 240 I N 4.684 125.158 120.570 -0.161 0.000 2.179 240 I HA -0.039 4.133 4.170 0.003 0.000 0.242 240 I C 1.255 177.339 176.117 -0.056 0.000 1.088 240 I CA 0.917 62.183 61.300 -0.057 0.000 1.357 240 I CB -0.209 37.791 38.000 0.001 0.000 1.051 240 I HN 0.753 nan 8.210 nan 0.000 0.409 241 G N 0.055 108.809 108.800 -0.078 0.000 2.451 241 G HA2 0.502 4.464 3.960 0.003 0.000 0.292 241 G HA3 0.502 4.464 3.960 0.003 0.000 0.292 241 G C -1.717 173.154 174.900 -0.048 0.000 1.427 241 G CA -0.491 44.582 45.100 -0.045 0.000 0.792 241 G HN 0.262 nan 8.290 nan 0.000 0.498 242 E N -1.764 118.433 120.200 -0.006 0.000 2.454 242 E HA 0.765 5.117 4.350 0.003 0.000 0.279 242 E C -2.128 174.542 176.600 0.116 0.000 1.029 242 E CA -1.079 55.328 56.400 0.013 0.000 0.831 242 E CB 2.707 32.384 29.700 -0.038 0.000 1.405 242 E HN 0.722 nan 8.360 nan 0.000 0.463 243 F N 0.972 120.845 119.950 -0.127 0.000 2.653 243 F HA 0.466 4.996 4.527 0.003 0.000 0.327 243 F C -1.437 174.240 175.800 -0.206 0.000 1.195 243 F CA -0.678 57.233 58.000 -0.148 0.000 0.993 243 F CB 1.626 40.529 39.000 -0.162 0.000 1.259 243 F HN 0.407 nan 8.300 nan 0.000 0.478 244 K N 4.821 124.805 120.400 -0.693 0.000 2.138 244 K HA 0.752 5.074 4.320 0.003 0.000 0.263 244 K C -1.346 174.688 176.600 -0.942 0.000 0.965 244 K CA -1.062 54.820 56.287 -0.674 0.000 0.868 244 K CB 2.545 34.815 32.500 -0.382 0.000 1.083 244 K HN 0.382 nan 8.250 nan 0.000 0.443 245 V N 4.425 123.941 119.914 -0.662 0.000 2.385 245 V HA 0.202 4.324 4.120 0.003 0.000 0.277 245 V C -2.482 173.453 176.094 -0.265 0.000 1.012 245 V CA -2.019 59.988 62.300 -0.489 0.000 0.832 245 V CB 1.249 32.828 31.823 -0.407 0.000 1.028 245 V HN 0.630 nan 8.190 nan 0.000 0.436 246 P HA 0.201 nan 4.420 nan 0.000 0.271 246 P C 1.159 178.416 177.300 -0.070 0.000 1.220 246 P CA -0.180 62.845 63.100 -0.125 0.000 0.768 246 P CB 0.630 32.270 31.700 -0.101 0.000 0.848 247 M N 2.814 122.399 119.600 -0.025 0.000 2.195 247 M HA -0.180 4.302 4.480 0.003 0.000 0.260 247 M C 1.354 177.691 176.300 0.062 0.000 1.066 247 M CA 1.925 57.272 55.300 0.078 0.000 1.089 247 M CB -1.699 30.977 32.600 0.126 0.000 1.377 247 M HN 0.456 nan 8.290 nan 0.000 0.411 248 N N 0.106 118.815 118.700 0.014 0.000 2.573 248 N HA -0.112 4.630 4.740 0.003 0.000 0.187 248 N C 1.120 176.622 175.510 -0.013 0.000 1.107 248 N CA 1.536 54.592 53.050 0.010 0.000 0.918 248 N CB -0.695 37.789 38.487 -0.006 0.000 0.966 248 N HN 0.458 nan 8.380 nan 0.000 0.448 249 T N -3.536 110.996 114.554 -0.038 0.000 3.105 249 T HA 0.275 4.627 4.350 0.003 0.000 0.253 249 T C 0.109 174.763 174.700 -0.076 0.000 1.047 249 T CA -0.545 61.530 62.100 -0.040 0.000 0.944 249 T CB -0.329 68.521 68.868 -0.030 0.000 1.016 249 T HN -0.056 nan 8.240 nan 0.000 0.544 250 V N 2.442 122.252 119.914 -0.174 0.000 2.427 250 V HA 0.467 4.589 4.120 0.003 0.000 0.286 250 V C -0.399 175.412 176.094 -0.472 0.000 1.034 250 V CA -1.016 61.056 62.300 -0.380 0.000 0.893 250 V CB 1.450 32.835 31.823 -0.730 0.000 0.982 250 V HN 0.432 nan 8.190 nan 0.000 0.452 251 D N 4.079 124.321 120.400 -0.264 0.000 2.456 251 D HA 0.359 5.001 4.640 0.003 0.000 0.219 251 D C -0.045 176.258 176.300 0.006 0.000 1.126 251 D CA -0.206 53.744 54.000 -0.083 0.000 0.890 251 D CB 0.209 40.994 40.800 -0.024 0.000 1.025 251 D HN 0.183 nan 8.370 nan 0.000 0.511 252 F N 2.143 122.256 119.950 0.271 0.000 2.134 252 F HA 0.341 4.870 4.527 0.003 0.000 0.269 252 F C 2.199 178.193 175.800 0.324 0.000 1.175 252 F CA 0.218 58.400 58.000 0.304 0.000 1.227 252 F CB -0.216 39.000 39.000 0.361 0.000 1.625 252 F HN 0.468 nan 8.300 nan 0.000 0.500 253 G N 0.909 110.067 108.800 0.598 0.000 2.393 253 G HA2 -0.190 3.772 3.960 0.003 0.000 0.299 253 G HA3 -0.190 3.772 3.960 0.003 0.000 0.299 253 G C -0.395 174.722 174.900 0.362 0.000 0.990 253 G CA 0.948 46.306 45.100 0.431 0.000 1.118 253 G HN 1.335 nan 8.290 nan 0.000 0.513 254 H N -2.914 116.272 119.070 0.193 0.000 2.877 254 H HA 0.123 4.681 4.556 0.003 0.000 0.273 254 H C -1.341 174.046 175.328 0.098 0.000 1.195 254 H CA -0.229 55.886 56.048 0.113 0.000 1.726 254 H CB 0.137 29.947 29.762 0.079 0.000 2.015 254 H HN 0.423 nan 8.280 nan 0.000 0.493 255 V N 4.556 124.202 119.914 -0.447 0.000 2.455 255 V HA 0.207 4.329 4.120 0.003 0.000 0.273 255 V C 0.768 176.481 176.094 -0.634 0.000 1.045 255 V CA 0.124 62.184 62.300 -0.400 0.000 0.976 255 V CB 1.070 32.786 31.823 -0.179 0.000 0.993 255 V HN 0.741 nan 8.190 nan 0.000 0.475 256 T N 5.659 119.972 114.554 -0.402 0.000 2.771 256 T HA 0.465 4.817 4.350 0.003 0.000 0.291 256 T C -0.171 174.352 174.700 -0.293 0.000 0.954 256 T CA -0.255 61.671 62.100 -0.289 0.000 1.045 256 T CB 0.640 69.427 68.868 -0.136 0.000 0.917 256 T HN 0.851 nan 8.240 nan 0.000 0.484 257 E N 3.259 123.285 120.200 -0.291 0.000 2.334 257 E HA 0.368 4.720 4.350 0.003 0.000 0.280 257 E C -1.043 175.381 176.600 -0.293 0.000 0.899 257 E CA -0.591 55.606 56.400 -0.338 0.000 0.813 257 E CB 0.974 30.549 29.700 -0.209 0.000 1.318 257 E HN 0.832 nan 8.360 nan 0.000 0.399 258 E N 2.064 122.003 120.200 -0.435 0.000 2.442 258 E HA 0.460 4.812 4.350 0.003 0.000 0.278 258 E C -1.322 175.174 176.600 -0.174 0.000 1.082 258 E CA -1.103 55.179 56.400 -0.196 0.000 0.861 258 E CB 0.820 30.478 29.700 -0.071 0.000 1.462 258 E HN 0.211 nan 8.360 nan 0.000 0.458 259 W N 0.190 121.464 121.300 -0.044 0.000 2.570 259 W HA 0.628 5.289 4.660 0.003 0.000 0.337 259 W C -0.209 176.261 176.519 -0.083 0.000 1.067 259 W CA -0.465 56.865 57.345 -0.025 0.000 1.229 259 W CB 1.606 31.048 29.460 -0.031 0.000 1.355 259 W HN 0.155 nan 8.180 nan 0.000 0.555 260 R N 1.593 122.127 120.500 0.056 0.000 2.584 260 R HA 0.196 4.538 4.340 0.003 0.000 0.276 260 R C -1.234 174.909 176.300 -0.260 0.000 1.046 260 R CA -1.047 54.878 56.100 -0.292 0.000 0.906 260 R CB 1.415 31.081 30.300 -1.057 0.000 1.215 260 R HN 0.475 nan 8.270 nan 0.000 0.449 261 D N 2.367 122.664 120.400 -0.172 0.000 2.414 261 D HA 0.131 4.773 4.640 0.003 0.000 0.242 261 D C 0.458 176.710 176.300 -0.079 0.000 1.129 261 D CA 0.111 54.066 54.000 -0.076 0.000 0.885 261 D CB 1.066 41.846 40.800 -0.033 0.000 1.198 261 D HN 0.224 nan 8.370 nan 0.000 0.437 262 L N 2.344 123.562 121.223 -0.010 0.000 2.397 262 L HA 0.074 4.416 4.340 0.003 0.000 0.271 262 L C 0.869 177.764 176.870 0.043 0.000 1.148 262 L CA -0.357 54.502 54.840 0.032 0.000 0.825 262 L CB 0.473 42.554 42.059 0.038 0.000 1.117 262 L HN 0.105 nan 8.230 nan 0.000 0.456 263 Q N 1.428 121.268 119.800 0.067 0.000 2.248 263 Q HA 0.298 4.640 4.340 0.003 0.000 0.263 263 Q C -0.281 175.730 176.000 0.019 0.000 1.007 263 Q CA -0.477 55.355 55.803 0.049 0.000 0.877 263 Q CB 1.942 30.723 28.738 0.071 0.000 1.315 263 Q HN 0.627 nan 8.270 nan 0.000 0.454 264 S N 0.185 115.890 115.700 0.009 0.000 2.568 264 S HA 0.520 4.992 4.470 0.003 0.000 0.282 264 S C -0.840 173.752 174.600 -0.013 0.000 1.338 264 S CA 0.253 58.450 58.200 -0.005 0.000 1.045 264 S CB 0.165 63.364 63.200 -0.003 0.000 0.873 264 S HN 0.653 nan 8.310 nan 0.000 0.516 265 A N 3.156 125.960 122.820 -0.026 0.000 2.547 265 A HA 0.475 4.797 4.320 0.003 0.000 0.300 265 A C 0.091 177.653 177.584 -0.037 0.000 1.061 265 A CA -0.166 51.854 52.037 -0.029 0.000 0.808 265 A CB 0.466 19.444 19.000 -0.037 0.000 1.304 265 A HN 0.897 nan 8.150 nan 0.000 0.393 266 E N 1.944 122.133 120.200 -0.018 0.000 2.083 266 E HA 0.207 4.559 4.350 0.003 0.000 0.193 266 E C 0.385 176.993 176.600 0.013 0.000 0.950 266 E CA 0.259 56.653 56.400 -0.011 0.000 0.849 266 E CB 0.024 29.719 29.700 -0.007 0.000 0.827 266 E HN 0.513 nan 8.360 nan 0.000 0.465 267 K N 0.614 121.024 120.400 0.018 0.000 2.110 267 K HA 0.323 4.645 4.320 0.003 0.000 0.263 267 K C -0.466 176.179 176.600 0.075 0.000 0.975 267 K CA -0.631 55.678 56.287 0.037 0.000 0.895 267 K CB 1.505 34.004 32.500 -0.002 0.000 1.060 267 K HN 0.017 nan 8.250 nan 0.000 0.448 268 E N 1.670 121.960 120.200 0.150 0.000 2.238 268 E HA 0.106 4.458 4.350 0.003 0.000 0.267 268 E C -1.171 175.516 176.600 0.144 0.000 0.887 268 E CA -0.929 55.594 56.400 0.204 0.000 0.769 268 E CB 1.853 31.763 29.700 0.350 0.000 1.187 268 E HN 0.383 nan 8.360 nan 0.000 0.416 269 E N 2.107 122.403 120.200 0.161 0.000 2.752 269 E HA -0.117 4.235 4.350 0.003 0.000 0.241 269 E C -0.805 175.755 176.600 -0.065 0.000 1.016 269 E CA 0.803 57.246 56.400 0.073 0.000 0.952 269 E CB 0.143 29.941 29.700 0.164 0.000 0.921 269 E HN 0.174 nan 8.360 nan 0.000 0.515 270 Q N 2.998 122.756 119.800 -0.070 0.000 2.359 270 Q HA 0.163 4.505 4.340 0.003 0.000 0.274 270 Q C -1.200 174.747 176.000 -0.088 0.000 1.074 270 Q CA -0.836 54.900 55.803 -0.111 0.000 0.810 270 Q CB 1.593 30.282 28.738 -0.082 0.000 1.342 270 Q HN 0.728 nan 8.270 nan 0.000 0.427 271 E N 2.042 122.186 120.200 -0.093 0.000 2.105 271 E HA 0.302 4.654 4.350 0.003 0.000 0.285 271 E C -0.953 175.620 176.600 -0.045 0.000 1.055 271 E CA -0.523 55.840 56.400 -0.061 0.000 0.843 271 E CB 0.692 30.356 29.700 -0.059 0.000 1.067 271 E HN 0.059 nan 8.360 nan 0.000 0.398 272 K N 3.776 124.154 120.400 -0.036 0.000 2.338 272 K HA 0.163 4.485 4.320 0.003 0.000 0.290 272 K C -0.063 176.534 176.600 -0.005 0.000 1.069 272 K CA 0.147 56.418 56.287 -0.026 0.000 0.941 272 K CB 0.470 32.953 32.500 -0.029 0.000 1.023 272 K HN 0.666 nan 8.250 nan 0.000 0.477 273 L N 1.554 122.781 121.223 0.008 0.000 2.993 273 L HA 0.355 4.697 4.340 0.003 0.000 0.264 273 L C 0.768 177.667 176.870 0.049 0.000 1.154 273 L CA -0.143 54.713 54.840 0.026 0.000 0.972 273 L CB 0.547 42.622 42.059 0.027 0.000 1.373 273 L HN 0.872 nan 8.230 nan 0.000 0.564 274 G N 0.449 109.280 108.800 0.051 0.000 2.525 274 G HA2 -0.092 3.870 3.960 0.003 0.000 0.685 274 G HA3 -0.092 3.870 3.960 0.003 0.000 0.685 274 G C -1.839 173.138 174.900 0.128 0.000 1.290 274 G CA -0.847 44.302 45.100 0.082 0.000 0.915 274 G HN -0.002 nan 8.290 nan 0.000 0.548 275 D N -0.653 119.865 120.400 0.197 0.000 2.575 275 D HA 0.615 5.257 4.640 0.003 0.000 0.236 275 D C -0.655 175.942 176.300 0.495 0.000 1.075 275 D CA -0.330 53.868 54.000 0.330 0.000 0.860 275 D CB 2.675 43.651 40.800 0.292 0.000 1.475 275 D HN 0.547 nan 8.370 nan 0.000 0.474 276 I N 0.659 121.507 120.570 0.463 0.000 2.474 276 I HA 0.344 4.516 4.170 0.003 0.000 0.294 276 I C -1.376 174.856 176.117 0.192 0.000 1.005 276 I CA -0.691 60.807 61.300 0.331 0.000 1.113 276 I CB 1.534 39.692 38.000 0.263 0.000 1.289 276 I HN 0.437 nan 8.210 nan 0.000 0.436 277 C N 8.744 127.905 119.300 -0.233 0.000 2.340 277 C HA 0.862 5.324 4.460 0.003 0.000 0.323 277 C C -0.840 174.025 174.990 -0.208 0.000 1.260 277 C CA -0.480 58.125 59.018 -0.688 0.000 1.464 277 C CB -0.590 25.972 27.740 -1.963 0.000 2.156 277 C HN 0.649 nan 8.230 nan 0.000 0.476 278 F N 3.596 123.450 119.950 -0.161 0.000 2.643 278 F HA 0.840 5.369 4.527 0.004 0.000 0.314 278 F C -0.404 175.454 175.800 0.098 0.000 1.096 278 F CA -0.701 57.279 58.000 -0.033 0.000 0.953 278 F CB 0.982 39.989 39.000 0.012 0.000 1.345 278 F HN 0.517 nan 8.300 nan 0.000 0.468 279 S N 1.504 117.382 115.700 0.296 0.000 2.568 279 S HA 0.881 5.353 4.470 0.003 0.000 0.302 279 S C -1.335 173.440 174.600 0.292 0.000 1.082 279 S CA -0.741 57.601 58.200 0.237 0.000 1.009 279 S CB 1.716 64.995 63.200 0.131 0.000 1.069 279 S HN 0.816 nan 8.310 nan 0.000 0.500 280 L N 1.762 123.096 121.223 0.186 0.000 2.386 280 L HA 0.701 5.043 4.340 0.003 0.000 0.271 280 L C -0.137 176.773 176.870 0.068 0.000 0.993 280 L CA -0.677 54.224 54.840 0.102 0.000 0.819 280 L CB 2.166 44.179 42.059 -0.077 0.000 1.294 280 L HN 0.835 nan 8.230 nan 0.000 0.414 281 R N 2.096 122.652 120.500 0.092 0.000 2.604 281 R HA 0.507 4.849 4.340 0.003 0.000 0.281 281 R C -2.177 174.209 176.300 0.144 0.000 1.020 281 R CA -0.600 55.552 56.100 0.086 0.000 0.899 281 R CB 2.029 32.377 30.300 0.079 0.000 1.205 281 R HN 0.530 nan 8.270 nan 0.000 0.450 282 Y N 3.401 123.673 120.300 -0.047 0.000 2.406 282 Y HA 0.464 5.016 4.550 0.002 0.000 0.340 282 Y C -1.544 174.349 175.900 -0.012 0.000 0.975 282 Y CA -0.731 57.346 58.100 -0.039 0.000 1.056 282 Y CB 2.053 40.443 38.460 -0.117 0.000 1.210 282 Y HN 0.292 nan 8.280 nan 0.000 0.448 283 V N 9.881 129.401 119.914 -0.655 0.000 2.293 283 V HA 0.247 4.369 4.120 0.003 0.000 0.275 283 V C -1.939 173.705 176.094 -0.750 0.000 1.021 283 V CA -1.672 60.334 62.300 -0.489 0.000 0.815 283 V CB 1.169 32.834 31.823 -0.263 0.000 1.025 283 V HN 0.740 nan 8.190 nan 0.000 0.448 284 P HA -0.228 nan 4.420 nan 0.000 0.214 284 P C 1.981 179.158 177.300 -0.205 0.000 1.169 284 P CA 2.478 65.425 63.100 -0.254 0.000 0.908 284 P CB 0.032 31.636 31.700 -0.160 0.000 0.791 285 T N -2.272 112.159 114.554 -0.205 0.000 2.652 285 T HA -0.183 4.169 4.350 0.003 0.000 0.267 285 T C 1.946 176.587 174.700 -0.099 0.000 1.039 285 T CA 1.649 63.664 62.100 -0.142 0.000 1.153 285 T CB -1.503 67.291 68.868 -0.123 0.000 0.863 285 T HN 0.062 nan 8.240 nan 0.000 0.428 286 A N 1.236 123.982 122.820 -0.124 0.000 2.119 286 A HA 0.464 4.786 4.320 0.003 0.000 0.217 286 A C 2.131 179.676 177.584 -0.064 0.000 1.153 286 A CA 1.020 53.006 52.037 -0.085 0.000 0.692 286 A CB -1.378 17.569 19.000 -0.090 0.000 0.799 286 A HN 1.682 nan 8.150 nan 0.000 0.458 287 G N -0.388 108.342 108.800 -0.118 0.000 2.273 287 G HA2 -0.297 3.665 3.960 0.003 0.000 0.280 287 G HA3 -0.297 3.665 3.960 0.003 0.000 0.280 287 G C 0.043 174.967 174.900 0.039 0.000 1.047 287 G CA 0.723 45.824 45.100 0.001 0.000 0.869 287 G HN 0.909 nan 8.290 nan 0.000 0.502 288 K N -0.090 120.249 120.400 -0.101 0.000 2.339 288 K HA 0.658 4.980 4.320 0.003 0.000 0.264 288 K C -0.391 176.289 176.600 0.135 0.000 0.986 288 K CA -1.238 55.072 56.287 0.038 0.000 0.866 288 K CB 0.877 33.374 32.500 -0.005 0.000 1.103 288 K HN 0.206 nan 8.250 nan 0.000 0.441 289 L N 4.099 125.529 121.223 0.344 0.000 2.264 289 L HA 0.434 4.776 4.340 0.003 0.000 0.289 289 L C -1.200 175.903 176.870 0.387 0.000 1.044 289 L CA 0.377 55.477 54.840 0.434 0.000 0.807 289 L CB 1.543 43.857 42.059 0.426 0.000 1.192 289 L HN 0.685 nan 8.230 nan 0.000 0.425 290 T N 4.555 119.281 114.554 0.287 0.000 2.786 290 T HA 0.601 4.953 4.350 0.003 0.000 0.283 290 T C -0.601 174.260 174.700 0.268 0.000 0.992 290 T CA -0.509 61.741 62.100 0.250 0.000 0.954 290 T CB 1.404 70.358 68.868 0.143 0.000 0.934 290 T HN 0.316 nan 8.240 nan 0.000 0.440 291 V N 3.809 123.924 119.914 0.336 0.000 2.378 291 V HA 0.438 4.560 4.120 0.003 0.000 0.288 291 V C -0.225 176.049 176.094 0.300 0.000 1.016 291 V CA -0.799 61.688 62.300 0.310 0.000 0.840 291 V CB 1.655 33.659 31.823 0.302 0.000 0.994 291 V HN 0.747 nan 8.190 nan 0.000 0.431 292 V N 6.050 126.115 119.914 0.251 0.000 2.357 292 V HA 0.405 4.527 4.120 0.003 0.000 0.284 292 V C 0.038 176.250 176.094 0.197 0.000 1.018 292 V CA -0.559 61.863 62.300 0.203 0.000 0.841 292 V CB 1.616 33.511 31.823 0.120 0.000 0.991 292 V HN 0.601 nan 8.190 nan 0.000 0.437 293 I N 6.470 127.147 120.570 0.179 0.000 2.406 293 I HA 0.149 4.321 4.170 0.003 0.000 0.293 293 I C 1.023 177.155 176.117 0.024 0.000 1.101 293 I CA 0.461 61.801 61.300 0.067 0.000 1.334 293 I CB 0.652 38.613 38.000 -0.065 0.000 1.421 293 I HN 0.594 nan 8.210 nan 0.000 0.513 294 L N 5.818 127.031 121.223 -0.016 0.000 2.062 294 L HA 0.044 4.386 4.340 0.003 0.000 0.202 294 L C 0.815 177.580 176.870 -0.176 0.000 1.079 294 L CA 0.917 55.677 54.840 -0.133 0.000 0.755 294 L CB 0.022 41.994 42.059 -0.145 0.000 0.913 294 L HN 0.711 nan 8.230 nan 0.000 0.445 295 E N -1.636 118.523 120.200 -0.068 0.000 2.432 295 E HA 0.685 5.037 4.350 0.003 0.000 0.279 295 E C -1.485 175.230 176.600 0.191 0.000 1.099 295 E CA -0.929 55.564 56.400 0.154 0.000 0.859 295 E CB 1.715 31.575 29.700 0.267 0.000 1.402 295 E HN -0.019 nan 8.360 nan 0.000 0.451 296 A N 0.528 123.591 122.820 0.404 0.000 2.527 296 A HA 0.859 5.181 4.320 0.003 0.000 0.293 296 A C -1.489 176.385 177.584 0.483 0.000 1.117 296 A CA -0.560 51.750 52.037 0.455 0.000 0.723 296 A CB 1.806 21.015 19.000 0.349 0.000 1.313 296 A HN 0.729 nan 8.150 nan 0.000 0.411 297 K N 0.278 120.923 120.400 0.408 0.000 2.568 297 K HA 0.495 4.817 4.320 0.003 0.000 0.273 297 K C -0.830 175.849 176.600 0.132 0.000 0.951 297 K CA -0.761 55.665 56.287 0.231 0.000 0.854 297 K CB 1.119 33.700 32.500 0.135 0.000 1.424 297 K HN 0.549 nan 8.250 nan 0.000 0.427 298 N N 0.827 119.576 118.700 0.082 0.000 2.725 298 N HA -0.171 4.571 4.740 0.003 0.000 0.249 298 N C -0.393 175.156 175.510 0.064 0.000 1.103 298 N CA 0.813 53.891 53.050 0.048 0.000 0.707 298 N CB -1.339 37.153 38.487 0.007 0.000 1.043 298 N HN 0.594 nan 8.380 nan 0.000 0.553 299 L N 0.407 121.687 121.223 0.094 0.000 2.483 299 L HA 0.050 4.392 4.340 0.003 0.000 0.275 299 L C 1.380 178.288 176.870 0.064 0.000 1.220 299 L CA 0.351 55.245 54.840 0.091 0.000 0.833 299 L CB 0.324 42.453 42.059 0.117 0.000 1.102 299 L HN 0.111 nan 8.230 nan 0.000 0.490 300 K N 2.302 122.734 120.400 0.054 0.000 2.355 300 K HA 0.099 4.421 4.320 0.003 0.000 0.270 300 K C -0.443 176.184 176.600 0.045 0.000 1.003 300 K CA -0.358 55.953 56.287 0.039 0.000 0.957 300 K CB 0.569 33.088 32.500 0.031 0.000 0.939 300 K HN 0.401 nan 8.250 nan 0.000 0.482 301 K N 4.480 124.901 120.400 0.036 0.000 2.349 301 K HA 0.100 4.422 4.320 0.003 0.000 0.289 301 K C 0.500 177.120 176.600 0.035 0.000 1.064 301 K CA -0.153 56.156 56.287 0.037 0.000 0.947 301 K CB 0.672 33.189 32.500 0.028 0.000 1.007 301 K HN 0.502 nan 8.250 nan 0.000 0.478 302 M N 1.216 120.841 119.600 0.043 0.000 2.382 302 M HA 0.110 4.592 4.480 0.003 0.000 0.247 302 M C -0.496 175.822 176.300 0.030 0.000 1.104 302 M CA 0.463 55.786 55.300 0.039 0.000 1.030 302 M CB 0.074 32.706 32.600 0.053 0.000 1.424 302 M HN 0.425 nan 8.290 nan 0.000 0.486 303 D N 1.926 122.344 120.400 0.030 0.000 2.391 303 D HA 0.333 4.975 4.640 0.003 0.000 0.245 303 D C -0.131 176.179 176.300 0.017 0.000 1.069 303 D CA -0.233 53.780 54.000 0.021 0.000 0.831 303 D CB 2.725 43.541 40.800 0.026 0.000 1.204 303 D HN -0.039 nan 8.370 nan 0.000 0.503 304 V N -0.237 119.683 119.914 0.010 0.000 2.694 304 V HA 0.404 4.526 4.120 0.003 0.000 0.306 304 V C 1.323 177.423 176.094 0.010 0.000 1.054 304 V CA 0.035 62.340 62.300 0.009 0.000 1.161 304 V CB 0.243 32.069 31.823 0.005 0.000 0.916 304 V HN 0.838 nan 8.190 nan 0.000 0.490 305 G N 2.327 111.133 108.800 0.010 0.000 2.341 305 G HA2 0.190 4.152 3.960 0.003 0.000 0.292 305 G HA3 0.190 4.152 3.960 0.003 0.000 0.292 305 G C 0.611 175.519 174.900 0.013 0.000 1.021 305 G CA 0.503 45.609 45.100 0.010 0.000 0.905 305 G HN 2.282 nan 8.290 nan 0.000 0.508 306 G N -2.096 106.714 108.800 0.017 0.000 2.578 306 G HA2 0.692 4.654 3.960 0.003 0.000 0.302 306 G HA3 0.692 4.654 3.960 0.003 0.000 0.302 306 G C 0.279 175.195 174.900 0.028 0.000 1.243 306 G CA -0.190 44.923 45.100 0.022 0.000 0.843 306 G HN 0.520 nan 8.290 nan 0.000 0.486 307 L N -0.939 120.306 121.223 0.036 0.000 2.675 307 L HA 0.694 5.036 4.340 0.003 0.000 0.190 307 L C 0.696 177.599 176.870 0.056 0.000 1.372 307 L CA -0.298 54.569 54.840 0.045 0.000 2.736 307 L CB 0.141 42.230 42.059 0.050 0.000 2.582 307 L HN 0.518 nan 8.230 nan 0.000 1.043 308 S N -1.388 114.356 115.700 0.072 0.000 2.615 308 S HA 0.326 4.798 4.470 0.003 0.000 0.269 308 S C -1.813 172.859 174.600 0.120 0.000 1.161 308 S CA -0.683 57.572 58.200 0.093 0.000 0.817 308 S CB 2.067 65.328 63.200 0.102 0.000 1.131 308 S HN 0.358 nan 8.310 nan 0.000 0.467 309 D N 2.509 123.006 120.400 0.162 0.000 2.607 309 D HA 0.246 4.888 4.640 0.003 0.000 0.318 309 D C -2.696 173.785 176.300 0.302 0.000 1.212 309 D CA -1.020 53.108 54.000 0.214 0.000 0.861 309 D CB 0.951 41.900 40.800 0.249 0.000 1.064 309 D HN 0.197 nan 8.370 nan 0.000 0.500 310 P HA 0.048 nan 4.420 nan 0.000 0.271 310 P C -0.836 176.753 177.300 0.482 0.000 1.216 310 P CA -0.010 63.289 63.100 0.331 0.000 0.771 310 P CB 0.436 32.301 31.700 0.275 0.000 0.864 311 Y N 0.752 121.185 120.300 0.221 0.000 2.571 311 Y HA 0.684 5.236 4.550 0.003 0.000 0.341 311 Y C -1.671 174.230 175.900 0.003 0.000 1.076 311 Y CA -1.615 56.600 58.100 0.193 0.000 1.029 311 Y CB 0.769 39.307 38.460 0.129 0.000 1.308 311 Y HN 0.125 nan 8.280 nan 0.000 0.461 312 V N 3.034 122.820 119.914 -0.214 0.000 2.604 312 V HA 0.586 4.708 4.120 0.003 0.000 0.305 312 V C -0.814 175.077 176.094 -0.338 0.000 1.043 312 V CA -1.057 61.005 62.300 -0.397 0.000 0.888 312 V CB 1.738 33.261 31.823 -0.500 0.000 0.995 312 V HN 0.869 nan 8.190 nan 0.000 0.429 313 K N 4.167 124.330 120.400 -0.396 0.000 2.375 313 K HA 0.826 5.148 4.320 0.003 0.000 0.249 313 K C -1.526 174.777 176.600 -0.495 0.000 0.942 313 K CA -0.782 55.263 56.287 -0.403 0.000 0.806 313 K CB 2.601 34.905 32.500 -0.327 0.000 1.227 313 K HN 0.505 nan 8.250 nan 0.000 0.430 314 I N 2.323 122.585 120.570 -0.512 0.000 2.441 314 I HA 0.270 4.442 4.170 0.003 0.000 0.295 314 I C -0.538 175.362 176.117 -0.361 0.000 0.994 314 I CA -1.090 59.964 61.300 -0.410 0.000 1.144 314 I CB 1.457 39.285 38.000 -0.286 0.000 1.314 314 I HN 0.543 nan 8.210 nan 0.000 0.445 315 H N 5.743 124.722 119.070 -0.152 0.000 2.708 315 H HA 0.340 4.898 4.556 0.003 0.000 0.320 315 H C -1.019 174.189 175.328 -0.200 0.000 0.991 315 H CA -0.808 55.163 56.048 -0.129 0.000 1.243 315 H CB 2.080 31.763 29.762 -0.131 0.000 1.446 315 H HN 0.295 nan 8.280 nan 0.000 0.502 316 L N 4.863 126.045 121.223 -0.069 0.000 2.281 316 L HA 0.305 4.647 4.340 0.003 0.000 0.285 316 L C -0.546 176.241 176.870 -0.138 0.000 1.074 316 L CA 0.147 54.834 54.840 -0.256 0.000 0.817 316 L CB 0.043 41.886 42.059 -0.360 0.000 1.168 316 L HN 0.498 nan 8.230 nan 0.000 0.434 317 M N 4.903 124.399 119.600 -0.172 0.000 2.644 317 M HA 0.463 4.945 4.480 0.003 0.000 0.304 317 M C -0.961 175.246 176.300 -0.156 0.000 1.215 317 M CA -0.517 54.689 55.300 -0.156 0.000 0.871 317 M CB 2.088 34.575 32.600 -0.188 0.000 1.740 317 M HN 0.608 nan 8.290 nan 0.000 0.464 318 Q N 1.596 121.314 119.800 -0.136 0.000 2.334 318 Q HA 0.233 4.575 4.340 0.003 0.000 0.249 318 Q C -0.750 175.173 176.000 -0.128 0.000 0.909 318 Q CA -0.030 55.691 55.803 -0.138 0.000 0.823 318 Q CB 1.297 29.964 28.738 -0.118 0.000 1.353 318 Q HN 0.933 nan 8.270 nan 0.000 0.433 319 N N 2.992 121.611 118.700 -0.134 0.000 2.756 319 N HA -0.250 4.492 4.740 0.003 0.000 0.248 319 N C 0.549 176.002 175.510 -0.095 0.000 1.062 319 N CA 0.729 53.715 53.050 -0.107 0.000 0.696 319 N CB -0.914 37.508 38.487 -0.108 0.000 0.946 319 N HN 1.133 nan 8.380 nan 0.000 0.548 320 G N -0.580 108.153 108.800 -0.111 0.000 2.196 320 G HA2 -0.337 3.625 3.960 0.003 0.000 0.268 320 G HA3 -0.337 3.625 3.960 0.003 0.000 0.268 320 G C -0.091 174.739 174.900 -0.117 0.000 0.975 320 G CA 1.019 46.048 45.100 -0.119 0.000 0.648 320 G HN 0.426 nan 8.290 nan 0.000 0.538 321 K N 0.384 120.718 120.400 -0.109 0.000 2.211 321 K HA 0.392 4.714 4.320 0.003 0.000 0.275 321 K C 0.417 176.953 176.600 -0.107 0.000 1.024 321 K CA -0.867 55.361 56.287 -0.098 0.000 0.887 321 K CB 1.431 33.886 32.500 -0.076 0.000 1.084 321 K HN 0.332 nan 8.250 nan 0.000 0.463 322 R N 4.077 124.510 120.500 -0.112 0.000 2.288 322 R HA 0.104 4.446 4.340 0.003 0.000 0.330 322 R C 0.851 177.119 176.300 -0.053 0.000 1.069 322 R CA 0.068 56.100 56.100 -0.113 0.000 0.941 322 R CB 0.118 30.323 30.300 -0.159 0.000 0.998 322 R HN 0.584 nan 8.270 nan 0.000 0.452 323 L N 2.889 124.093 121.223 -0.031 0.000 2.253 323 L HA 0.192 4.534 4.340 0.003 0.000 0.205 323 L C 0.638 177.550 176.870 0.070 0.000 1.078 323 L CA 0.775 55.621 54.840 0.011 0.000 0.805 323 L CB -0.006 42.055 42.059 0.004 0.000 0.963 323 L HN 0.450 nan 8.230 nan 0.000 0.459 324 K N 0.077 120.544 120.400 0.112 0.000 2.556 324 K HA 0.518 4.840 4.320 0.003 0.000 0.274 324 K C -1.404 175.338 176.600 0.236 0.000 0.966 324 K CA -0.597 55.809 56.287 0.198 0.000 0.865 324 K CB 3.001 35.719 32.500 0.364 0.000 1.444 324 K HN -0.156 nan 8.250 nan 0.000 0.433 325 K N 1.498 122.015 120.400 0.195 0.000 2.469 325 K HA 0.539 4.861 4.320 0.003 0.000 0.254 325 K C -0.864 175.754 176.600 0.030 0.000 0.939 325 K CA -1.065 55.304 56.287 0.137 0.000 0.812 325 K CB 2.057 34.644 32.500 0.144 0.000 1.301 325 K HN 0.242 nan 8.250 nan 0.000 0.433 326 K N 1.645 121.977 120.400 -0.113 0.000 2.532 326 K HA 0.424 4.746 4.320 0.003 0.000 0.265 326 K C -1.512 174.899 176.600 -0.314 0.000 0.948 326 K CA -0.869 55.279 56.287 -0.233 0.000 0.842 326 K CB 2.686 34.873 32.500 -0.523 0.000 1.392 326 K HN 0.557 nan 8.250 nan 0.000 0.436 327 K N 0.893 121.180 120.400 -0.189 0.000 2.525 327 K HA 0.322 4.644 4.320 0.003 0.000 0.254 327 K C -0.459 176.212 176.600 0.119 0.000 0.934 327 K CA -0.355 55.893 56.287 -0.065 0.000 0.802 327 K CB 1.616 34.154 32.500 0.062 0.000 1.295 327 K HN 0.763 nan 8.250 nan 0.000 0.433 328 T N -0.367 114.275 114.554 0.146 0.000 2.770 328 T HA 0.248 4.600 4.350 0.003 0.000 0.281 328 T C 0.830 175.697 174.700 0.277 0.000 0.981 328 T CA -0.334 61.961 62.100 0.325 0.000 0.955 328 T CB 0.859 69.871 68.868 0.239 0.000 1.060 328 T HN 0.686 nan 8.240 nan 0.000 0.531 329 T N -1.166 113.552 114.554 0.273 0.000 2.698 329 T HA 0.492 4.844 4.350 0.003 0.000 0.295 329 T C 0.238 175.053 174.700 0.193 0.000 1.007 329 T CA -0.890 61.299 62.100 0.149 0.000 0.980 329 T CB -0.142 68.782 68.868 0.094 0.000 1.036 329 T HN 0.591 nan 8.240 nan 0.000 0.526 330 I N 1.152 121.749 120.570 0.045 0.000 2.377 330 I HA 0.392 4.564 4.170 0.003 0.000 0.293 330 I C 0.296 176.437 176.117 0.040 0.000 0.987 330 I CA -1.147 60.188 61.300 0.058 0.000 1.185 330 I CB 1.566 39.459 38.000 -0.178 0.000 1.341 330 I HN 0.434 nan 8.210 nan 0.000 0.455 331 K N 6.155 126.598 120.400 0.072 0.000 2.182 331 K HA 0.527 4.849 4.320 0.003 0.000 0.262 331 K C -0.751 175.891 176.600 0.070 0.000 0.957 331 K CA -0.726 55.561 56.287 -0.001 0.000 0.842 331 K CB 2.132 34.557 32.500 -0.126 0.000 1.099 331 K HN 0.490 nan 8.250 nan 0.000 0.438 332 K N 1.361 121.796 120.400 0.057 0.000 2.156 332 K HA 0.188 4.510 4.320 0.003 0.000 0.254 332 K C -0.311 176.330 176.600 0.068 0.000 0.950 332 K CA -0.830 55.508 56.287 0.084 0.000 0.849 332 K CB 0.864 33.414 32.500 0.084 0.000 1.100 332 K HN 0.583 nan 8.250 nan 0.000 0.434 333 N N 1.264 120.010 118.700 0.076 0.000 2.608 333 N HA -0.196 4.546 4.740 0.003 0.000 0.273 333 N C -1.740 173.805 175.510 0.057 0.000 1.133 333 N CA 1.233 54.320 53.050 0.061 0.000 0.726 333 N CB -0.482 38.033 38.487 0.047 0.000 0.890 333 N HN 0.680 nan 8.380 nan 0.000 0.548 334 T N 0.897 115.493 114.554 0.070 0.000 2.907 334 T HA 0.446 4.798 4.350 0.003 0.000 0.344 334 T C 0.065 174.819 174.700 0.089 0.000 1.675 334 T CA -0.623 61.520 62.100 0.071 0.000 1.076 334 T CB 0.470 69.376 68.868 0.065 0.000 1.483 334 T HN 0.142 nan 8.240 nan 0.000 0.487 335 L N 2.138 123.414 121.223 0.088 0.000 2.858 335 L HA 0.446 4.788 4.340 0.003 0.000 0.251 335 L C 0.141 177.088 176.870 0.128 0.000 1.149 335 L CA -0.014 54.886 54.840 0.100 0.000 0.955 335 L CB 0.188 42.291 42.059 0.074 0.000 1.289 335 L HN 0.457 nan 8.230 nan 0.000 0.542 336 N N 0.586 119.365 118.700 0.132 0.000 2.723 336 N HA 0.189 4.931 4.740 0.003 0.000 0.290 336 N C -2.589 173.032 175.510 0.184 0.000 1.882 336 N CA -0.902 52.252 53.050 0.174 0.000 0.851 336 N CB 0.697 39.271 38.487 0.144 0.000 1.234 336 N HN -0.003 nan 8.380 nan 0.000 0.491 337 P HA 0.017 nan 4.420 nan 0.000 0.271 337 P C -1.043 176.333 177.300 0.126 0.000 1.218 337 P CA -0.033 63.105 63.100 0.063 0.000 0.780 337 P CB 0.929 32.625 31.700 -0.006 0.000 0.901 338 Y N 2.262 122.466 120.300 -0.160 0.000 2.331 338 Y HA 0.302 4.854 4.550 0.003 0.000 0.334 338 Y C -0.113 175.690 175.900 -0.161 0.000 0.960 338 Y CA -0.277 57.809 58.100 -0.023 0.000 1.130 338 Y CB 1.062 39.532 38.460 0.016 0.000 1.164 338 Y HN 0.260 nan 8.280 nan 0.000 0.458 339 Y N 2.087 122.174 120.300 -0.354 0.000 2.583 339 Y HA 0.120 4.671 4.550 0.003 0.000 0.270 339 Y C 1.276 177.006 175.900 -0.282 0.000 1.113 339 Y CA 0.572 58.555 58.100 -0.195 0.000 1.307 339 Y CB -0.337 38.085 38.460 -0.065 0.000 1.369 339 Y HN 0.724 nan 8.280 nan 0.000 0.506 340 N N 1.247 119.836 118.700 -0.185 0.000 2.738 340 N HA -0.217 4.525 4.740 0.003 0.000 0.249 340 N C -1.200 174.293 175.510 -0.030 0.000 1.047 340 N CA 0.146 53.104 53.050 -0.152 0.000 0.707 340 N CB -0.769 37.612 38.487 -0.177 0.000 0.937 340 N HN 0.526 nan 8.380 nan 0.000 0.545 341 E N 0.750 120.970 120.200 0.033 0.000 2.151 341 E HA 0.294 4.646 4.350 0.003 0.000 0.275 341 E C -0.691 175.839 176.600 -0.116 0.000 0.936 341 E CA -0.547 55.823 56.400 -0.050 0.000 0.777 341 E CB 1.799 31.535 29.700 0.061 0.000 1.108 341 E HN 0.267 nan 8.360 nan 0.000 0.401 342 S N 3.262 118.766 115.700 -0.326 0.000 2.578 342 S HA 0.653 5.125 4.470 0.003 0.000 0.283 342 S C -1.140 173.091 174.600 -0.615 0.000 1.195 342 S CA -0.463 57.590 58.200 -0.245 0.000 1.050 342 S CB 0.339 63.461 63.200 -0.130 0.000 1.012 342 S HN 0.377 nan 8.310 nan 0.000 0.511 343 F N 1.205 121.124 119.950 -0.051 0.000 2.601 343 F HA 0.563 5.091 4.527 0.003 0.000 0.309 343 F C 0.261 175.941 175.800 -0.201 0.000 1.089 343 F CA -0.742 57.160 58.000 -0.163 0.000 0.940 343 F CB 2.390 41.269 39.000 -0.202 0.000 1.273 343 F HN 0.444 nan 8.300 nan 0.000 0.450 344 S N 1.153 116.733 115.700 -0.201 0.000 2.568 344 S HA 0.838 5.310 4.470 0.003 0.000 0.293 344 S C -1.565 172.754 174.600 -0.468 0.000 1.089 344 S CA -0.688 57.410 58.200 -0.169 0.000 0.945 344 S CB 1.697 64.869 63.200 -0.047 0.000 1.077 344 S HN 0.373 nan 8.310 nan 0.000 0.485 345 F N 0.634 120.649 119.950 0.110 0.000 2.599 345 F HA 0.437 4.966 4.527 0.003 0.000 0.311 345 F C 0.103 175.965 175.800 0.103 0.000 1.076 345 F CA -0.885 57.175 58.000 0.099 0.000 0.937 345 F CB 1.424 40.485 39.000 0.102 0.000 1.282 345 F HN 0.419 nan 8.300 nan 0.000 0.460 346 E N 1.621 121.986 120.200 0.275 0.000 2.055 346 E HA 0.515 4.867 4.350 0.003 0.000 0.274 346 E C -1.330 175.392 176.600 0.204 0.000 0.949 346 E CA -0.400 56.116 56.400 0.193 0.000 0.775 346 E CB 1.574 31.347 29.700 0.123 0.000 1.097 346 E HN 0.301 nan 8.360 nan 0.000 0.404 347 V N 6.190 126.250 119.914 0.242 0.000 2.357 347 V HA 0.246 4.368 4.120 0.003 0.000 0.281 347 V C -2.085 174.170 176.094 0.269 0.000 1.015 347 V CA -1.937 60.498 62.300 0.225 0.000 0.827 347 V CB 1.075 33.034 31.823 0.227 0.000 1.018 347 V HN 0.569 nan 8.190 nan 0.000 0.432 348 P HA 0.005 nan 4.420 nan 0.000 0.267 348 P C 0.895 178.354 177.300 0.266 0.000 1.200 348 P CA -0.045 63.177 63.100 0.203 0.000 0.772 348 P CB 0.955 32.733 31.700 0.130 0.000 0.855 349 F N 2.880 122.940 119.950 0.183 0.000 2.184 349 F HA -0.234 4.295 4.527 0.004 0.000 0.301 349 F C 1.569 177.433 175.800 0.108 0.000 1.076 349 F CA 1.881 60.001 58.000 0.200 0.000 1.295 349 F CB -0.408 38.676 39.000 0.141 0.000 1.026 349 F HN 0.310 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 4.275 4.350 0.003 0.000 0.196 350 E C 1.690 178.228 176.600 -0.103 0.000 1.066 350 E CA 0.507 56.871 56.400 -0.060 0.000 0.871 350 E CB -0.119 29.601 29.700 0.033 0.000 0.863 350 E HN 0.608 nan 8.360 nan 0.000 0.520 351 Q N -1.047 118.701 119.800 -0.088 0.000 2.404 351 Q HA 0.146 4.488 4.340 0.003 0.000 0.262 351 Q C 1.610 177.547 176.000 -0.106 0.000 0.846 351 Q CA -0.184 55.567 55.803 -0.086 0.000 0.978 351 Q CB 0.182 28.902 28.738 -0.029 0.000 1.156 351 Q HN 0.201 nan 8.270 nan 0.000 0.548 352 I N 2.009 122.508 120.570 -0.118 0.000 2.290 352 I HA -0.325 3.848 4.170 0.003 0.000 0.253 352 I C 1.988 178.093 176.117 -0.020 0.000 1.112 352 I CA 1.756 62.969 61.300 -0.145 0.000 1.377 352 I CB 0.039 37.743 38.000 -0.492 0.000 1.060 352 I HN 0.133 nan 8.210 nan 0.000 0.428 353 Q N 0.217 119.951 119.800 -0.110 0.000 2.488 353 Q HA -0.069 4.273 4.340 0.003 0.000 0.211 353 Q C 1.533 177.492 176.000 -0.068 0.000 0.967 353 Q CA 1.165 56.954 55.803 -0.024 0.000 0.926 353 Q CB 0.027 28.701 28.738 -0.108 0.000 0.992 353 Q HN 0.570 nan 8.270 nan 0.000 0.506 354 K N -1.411 118.887 120.400 -0.169 0.000 2.402 354 K HA 0.170 4.492 4.320 0.003 0.000 0.203 354 K C 0.334 176.770 176.600 -0.273 0.000 1.077 354 K CA 0.266 56.328 56.287 -0.375 0.000 1.051 354 K CB 1.058 33.330 32.500 -0.380 0.000 0.907 354 K HN 0.060 nan 8.250 nan 0.000 0.554 355 V N -0.410 119.410 119.914 -0.157 0.000 3.336 355 V HA 0.301 4.423 4.120 0.003 0.000 0.304 355 V C -0.648 175.284 176.094 -0.271 0.000 1.073 355 V CA -0.669 61.528 62.300 -0.173 0.000 1.074 355 V CB 1.026 32.780 31.823 -0.114 0.000 1.161 355 V HN 0.103 nan 8.190 nan 0.000 0.460 356 Q N 0.301 119.932 119.800 -0.281 0.000 2.289 356 Q HA 0.625 4.967 4.340 0.003 0.000 0.270 356 Q C -1.744 174.086 176.000 -0.284 0.000 1.038 356 Q CA -0.696 54.920 55.803 -0.313 0.000 0.812 356 Q CB 2.721 31.309 28.738 -0.249 0.000 1.300 356 Q HN 0.689 nan 8.270 nan 0.000 0.427 357 V N 2.881 122.631 119.914 -0.273 0.000 2.328 357 V HA 0.323 4.445 4.120 0.003 0.000 0.278 357 V C -0.378 175.630 176.094 -0.143 0.000 1.021 357 V CA -0.611 61.550 62.300 -0.233 0.000 0.838 357 V CB 1.511 33.218 31.823 -0.193 0.000 0.999 357 V HN 0.524 nan 8.190 nan 0.000 0.447 358 V N 6.157 125.991 119.914 -0.134 0.000 2.370 358 V HA 0.428 4.550 4.120 0.003 0.000 0.279 358 V C -0.026 175.963 176.094 -0.175 0.000 1.029 358 V CA -0.555 61.700 62.300 -0.076 0.000 0.870 358 V CB 1.699 33.502 31.823 -0.032 0.000 0.984 358 V HN 0.562 nan 8.190 nan 0.000 0.451 359 V N 4.468 124.253 119.914 -0.216 0.000 2.357 359 V HA 0.501 4.623 4.120 0.003 0.000 0.284 359 V C 0.200 176.172 176.094 -0.203 0.000 1.018 359 V CA -0.129 61.978 62.300 -0.321 0.000 0.841 359 V CB 1.849 33.340 31.823 -0.553 0.000 0.991 359 V HN 0.974 nan 8.190 nan 0.000 0.437 360 T N 4.331 118.747 114.554 -0.230 0.000 2.841 360 T HA 0.583 4.935 4.350 0.003 0.000 0.283 360 T C -0.472 174.083 174.700 -0.241 0.000 1.000 360 T CA -0.455 61.537 62.100 -0.180 0.000 0.977 360 T CB 1.922 70.698 68.868 -0.153 0.000 0.979 360 T HN 0.283 nan 8.240 nan 0.000 0.446 361 V N 4.710 124.517 119.914 -0.178 0.000 2.370 361 V HA 0.549 4.671 4.120 0.003 0.000 0.283 361 V C -0.635 175.339 176.094 -0.201 0.000 1.023 361 V CA -0.650 61.533 62.300 -0.196 0.000 0.857 361 V CB 0.870 32.650 31.823 -0.071 0.000 0.985 361 V HN 0.642 nan 8.190 nan 0.000 0.443 362 L N 3.697 124.697 121.223 -0.371 0.000 2.301 362 L HA 0.631 4.973 4.340 0.003 0.000 0.264 362 L C -0.092 176.764 176.870 -0.024 0.000 1.016 362 L CA -0.429 54.258 54.840 -0.255 0.000 0.821 362 L CB 1.693 43.526 42.059 -0.376 0.000 1.346 362 L HN 0.574 nan 8.230 nan 0.000 0.429 363 D N 0.256 120.751 120.400 0.157 0.000 2.233 363 D HA 0.107 4.749 4.640 0.003 0.000 0.240 363 D C -1.320 175.212 176.300 0.386 0.000 1.074 363 D CA -0.420 53.739 54.000 0.264 0.000 0.838 363 D CB 1.125 42.013 40.800 0.145 0.000 1.124 363 D HN 0.422 nan 8.370 nan 0.000 0.475 364 Y N 3.132 123.611 120.300 0.298 0.000 2.377 364 Y HA 0.278 4.830 4.550 0.003 0.000 0.330 364 Y C -0.947 174.996 175.900 0.072 0.000 1.108 364 Y CA -0.236 57.940 58.100 0.127 0.000 1.308 364 Y CB 0.866 39.308 38.460 -0.030 0.000 1.216 364 Y HN 0.318 nan 8.280 nan 0.000 0.518 365 D N 5.002 125.003 120.400 -0.665 0.000 2.575 365 D HA 0.268 4.910 4.640 0.003 0.000 0.250 365 D C 0.172 176.023 176.300 -0.749 0.000 1.279 365 D CA -0.529 53.128 54.000 -0.571 0.000 0.925 365 D CB 1.233 41.906 40.800 -0.213 0.000 1.261 365 D HN 0.614 nan 8.370 nan 0.000 0.567 366 K N 2.398 122.345 120.400 -0.756 0.000 1.991 366 K HA -0.043 4.279 4.320 0.003 0.000 0.212 366 K C 1.072 177.568 176.600 -0.174 0.000 1.049 366 K CA 0.752 56.807 56.287 -0.387 0.000 0.932 366 K CB 0.048 32.453 32.500 -0.158 0.000 0.717 366 K HN 0.477 nan 8.250 nan 0.000 0.441 367 I N 0.530 121.019 120.570 -0.136 0.000 2.257 367 I HA 0.204 4.376 4.170 0.003 0.000 0.290 367 I C -0.446 175.627 176.117 -0.074 0.000 1.137 367 I CA -0.021 61.234 61.300 -0.075 0.000 1.255 367 I CB -0.402 37.569 38.000 -0.049 0.000 1.485 367 I HN 0.357 nan 8.210 nan 0.000 0.534 368 G N 5.650 114.409 108.800 -0.067 0.000 2.359 368 G HA2 -0.041 3.921 3.960 0.003 0.000 0.303 368 G HA3 -0.041 3.921 3.960 0.003 0.000 0.303 368 G C -1.418 173.459 174.900 -0.039 0.000 1.293 368 G CA -0.941 44.131 45.100 -0.048 0.000 0.964 368 G HN 0.606 nan 8.290 nan 0.000 0.531 369 K N 0.200 120.591 120.400 -0.014 0.000 2.326 369 K HA 0.200 4.522 4.320 0.003 0.000 0.275 369 K C 0.064 176.678 176.600 0.023 0.000 1.018 369 K CA -0.239 56.055 56.287 0.012 0.000 0.962 369 K CB 0.108 32.618 32.500 0.018 0.000 0.953 369 K HN 0.489 nan 8.250 nan 0.000 0.475 370 N N 4.255 122.998 118.700 0.072 0.000 2.469 370 N HA 0.060 4.802 4.740 0.003 0.000 0.239 370 N C -1.303 174.279 175.510 0.120 0.000 1.053 370 N CA -0.522 52.612 53.050 0.140 0.000 0.937 370 N CB 0.675 39.335 38.487 0.287 0.000 1.163 370 N HN 0.461 nan 8.380 nan 0.000 0.509 371 D N 1.804 122.254 120.400 0.084 0.000 2.277 371 D HA 0.147 4.789 4.640 0.003 0.000 0.249 371 D C 0.180 176.505 176.300 0.042 0.000 1.134 371 D CA -0.199 53.833 54.000 0.054 0.000 0.863 371 D CB 1.419 42.241 40.800 0.036 0.000 1.143 371 D HN 0.410 nan 8.370 nan 0.000 0.458 372 A N 2.192 125.022 122.820 0.016 0.000 2.462 372 A HA 0.214 4.536 4.320 0.003 0.000 0.243 372 A C 1.357 178.939 177.584 -0.003 0.000 1.076 372 A CA -0.362 51.664 52.037 -0.017 0.000 0.773 372 A CB 0.056 19.041 19.000 -0.025 0.000 1.010 372 A HN 0.744 nan 8.150 nan 0.000 0.493 373 I N -0.004 120.561 120.570 -0.008 0.000 3.265 373 I HA 0.535 4.707 4.170 0.003 0.000 0.282 373 I C 0.668 176.791 176.117 0.010 0.000 1.207 373 I CA 0.591 61.898 61.300 0.011 0.000 1.449 373 I CB 0.261 38.277 38.000 0.027 0.000 1.121 373 I HN 0.724 nan 8.210 nan 0.000 0.442 374 G N 1.714 110.513 108.800 -0.001 0.000 2.338 374 G HA2 0.403 4.365 3.960 0.003 0.000 0.295 374 G HA3 0.403 4.365 3.960 0.003 0.000 0.295 374 G C -1.765 173.136 174.900 0.002 0.000 1.461 374 G CA -0.483 44.623 45.100 0.010 0.000 0.817 374 G HN 0.471 nan 8.290 nan 0.000 0.556 375 K N -1.858 118.554 120.400 0.021 0.000 2.507 375 K HA 0.878 5.200 4.320 0.003 0.000 0.284 375 K C -1.987 174.648 176.600 0.059 0.000 1.038 375 K CA -1.037 55.262 56.287 0.019 0.000 0.903 375 K CB 2.262 34.768 32.500 0.009 0.000 1.531 375 K HN 1.504 nan 8.250 nan 0.000 0.430 376 V N 0.943 120.894 119.914 0.062 0.000 3.167 376 V HA 0.723 4.845 4.120 0.003 0.000 0.293 376 V C -2.134 174.021 176.094 0.102 0.000 1.379 376 V CA -0.644 61.704 62.300 0.080 0.000 1.019 376 V CB 1.987 33.857 31.823 0.079 0.000 1.115 376 V HN 0.836 nan 8.190 nan 0.000 0.442 377 F N 5.476 125.387 119.950 -0.065 0.000 2.613 377 F HA 0.960 5.489 4.527 0.003 0.000 0.310 377 F C -0.966 174.767 175.800 -0.111 0.000 1.085 377 F CA -0.572 57.358 58.000 -0.118 0.000 0.945 377 F CB 1.759 40.681 39.000 -0.130 0.000 1.298 377 F HN 0.616 nan 8.300 nan 0.000 0.455 378 V N 0.148 120.039 119.914 -0.039 0.000 3.040 378 V HA 1.081 5.203 4.120 0.003 0.000 0.312 378 V C -0.025 175.771 176.094 -0.497 0.000 1.115 378 V CA -0.208 61.970 62.300 -0.203 0.000 0.998 378 V CB 0.769 32.623 31.823 0.051 0.000 1.042 378 V HN 2.265 nan 8.190 nan 0.000 0.433 379 G N 1.092 109.337 108.800 -0.924 0.000 2.341 379 G HA2 -0.130 3.832 3.960 0.003 0.000 0.196 379 G HA3 -0.130 3.832 3.960 0.003 0.000 0.196 379 G C -0.699 173.800 174.900 -0.669 0.000 1.231 379 G CA -0.139 43.907 45.100 -1.757 0.000 1.155 379 G HN 1.916 nan 8.290 nan 0.000 0.529 380 Y N 2.700 122.690 120.300 -0.517 0.000 2.729 380 Y HA 0.240 4.791 4.550 0.003 0.000 0.331 380 Y C 1.653 177.525 175.900 -0.047 0.000 1.208 380 Y CA 2.142 60.115 58.100 -0.211 0.000 1.521 380 Y CB -0.279 38.075 38.460 -0.176 0.000 1.233 380 Y HN 0.787 nan 8.280 nan 0.000 0.539 381 N N 1.183 119.570 118.700 -0.521 0.000 2.909 381 N HA -0.249 4.493 4.740 0.003 0.000 0.242 381 N C -0.472 175.004 175.510 -0.057 0.000 0.975 381 N CA 0.457 53.308 53.050 -0.331 0.000 0.921 381 N CB -0.972 37.335 38.487 -0.300 0.000 1.112 381 N HN 0.582 nan 8.380 nan 0.000 0.581 382 S N -0.048 115.578 115.700 -0.122 0.000 2.614 382 S HA 0.586 5.058 4.470 0.003 0.000 0.265 382 S C 0.583 175.052 174.600 -0.219 0.000 1.303 382 S CA 0.270 58.245 58.200 -0.376 0.000 1.000 382 S CB 1.980 64.858 63.200 -0.537 0.000 0.935 382 S HN 0.282 nan 8.310 nan 0.000 0.551 383 T N -2.701 111.727 114.554 -0.211 0.000 2.831 383 T HA 0.754 5.106 4.350 0.003 0.000 0.287 383 T C 1.040 175.697 174.700 -0.072 0.000 1.070 383 T CA -0.186 61.866 62.100 -0.081 0.000 1.010 383 T CB 0.628 69.504 68.868 0.013 0.000 1.264 383 T HN 1.787 nan 8.240 nan 0.000 0.532 384 G N 1.190 109.972 108.800 -0.031 0.000 2.672 384 G HA2 -0.182 3.780 3.960 0.003 0.000 0.356 384 G HA3 -0.182 3.780 3.960 0.003 0.000 0.356 384 G C 1.439 176.193 174.900 -0.243 0.000 1.312 384 G CA 1.772 46.801 45.100 -0.118 0.000 0.980 384 G HN 1.869 nan 8.290 nan 0.000 0.540 385 A N -1.148 121.504 122.820 -0.280 0.000 1.917 385 A HA -0.068 4.254 4.320 0.003 0.000 0.219 385 A C 2.240 179.848 177.584 0.040 0.000 1.182 385 A CA 2.754 54.705 52.037 -0.144 0.000 0.633 385 A CB -0.586 18.416 19.000 0.004 0.000 0.819 385 A HN 0.743 nan 8.150 nan 0.000 0.448 386 E N -0.721 119.530 120.200 0.085 0.000 2.106 386 E HA -0.121 4.231 4.350 0.003 0.000 0.192 386 E C 1.861 178.515 176.600 0.091 0.000 0.984 386 E CA 1.016 57.505 56.400 0.149 0.000 0.806 386 E CB -0.394 29.243 29.700 -0.106 0.000 0.750 386 E HN 0.529 nan 8.360 nan 0.000 0.458 387 L N 0.578 121.787 121.223 -0.022 0.000 2.093 387 L HA -0.064 4.278 4.340 0.003 0.000 0.208 387 L C 2.198 179.095 176.870 0.045 0.000 1.085 387 L CA 1.512 56.356 54.840 0.007 0.000 0.755 387 L CB -0.227 41.801 42.059 -0.053 0.000 0.904 387 L HN -0.056 nan 8.230 nan 0.000 0.435 388 R N -1.360 119.094 120.500 -0.077 0.000 2.075 388 R HA -0.230 4.112 4.340 0.003 0.000 0.232 388 R C 2.399 178.715 176.300 0.026 0.000 1.126 388 R CA 1.797 57.791 56.100 -0.178 0.000 0.963 388 R CB -0.913 29.013 30.300 -0.623 0.000 0.858 388 R HN 0.543 nan 8.270 nan 0.000 0.435 389 H N -0.187 118.902 119.070 0.031 0.000 2.290 389 H HA -0.189 4.369 4.556 0.003 0.000 0.298 389 H C 1.545 176.964 175.328 0.152 0.000 1.087 389 H CA 2.104 58.225 56.048 0.122 0.000 1.291 389 H CB -0.812 29.099 29.762 0.248 0.000 1.369 389 H HN 0.413 nan 8.280 nan 0.000 0.492 390 W N 0.933 122.250 121.300 0.030 0.000 2.338 390 W HA -0.195 4.468 4.660 0.005 0.000 0.304 390 W C 2.233 178.727 176.519 -0.041 0.000 1.212 390 W CA 1.815 59.122 57.345 -0.063 0.000 1.264 390 W CB -0.192 29.235 29.460 -0.055 0.000 1.142 390 W HN 0.217 nan 8.180 nan 0.000 0.512 391 S N 0.697 116.454 115.700 0.097 0.000 2.356 391 S HA -0.196 4.276 4.470 0.003 0.000 0.223 391 S C 1.210 175.771 174.600 -0.065 0.000 1.032 391 S CA 1.733 59.923 58.200 -0.016 0.000 1.005 391 S CB -0.637 62.568 63.200 0.009 0.000 0.867 391 S HN 0.207 nan 8.310 nan 0.000 0.449 392 D N 1.264 121.656 120.400 -0.014 0.000 2.149 392 D HA -0.126 4.516 4.640 0.003 0.000 0.198 392 D C 1.777 178.059 176.300 -0.031 0.000 0.990 392 D CA 0.846 54.847 54.000 0.002 0.000 0.839 392 D CB -0.339 40.501 40.800 0.067 0.000 0.948 392 D HN 0.347 nan 8.370 nan 0.000 0.460 393 M N 0.139 119.681 119.600 -0.096 0.000 2.080 393 M HA -0.179 4.303 4.480 0.003 0.000 0.260 393 M C 1.986 178.188 176.300 -0.163 0.000 1.068 393 M CA 1.387 56.592 55.300 -0.159 0.000 1.109 393 M CB -0.072 32.322 32.600 -0.344 0.000 1.342 393 M HN -0.025 nan 8.290 nan 0.000 0.405 394 L N 0.096 121.162 121.223 -0.263 0.000 2.201 394 L HA -0.108 4.234 4.340 0.003 0.000 0.212 394 L C 2.654 179.500 176.870 -0.040 0.000 1.105 394 L CA 0.918 55.660 54.840 -0.164 0.000 0.775 394 L CB -0.867 41.053 42.059 -0.232 0.000 0.913 394 L HN 0.419 nan 8.230 nan 0.000 0.440 395 A N -0.267 122.528 122.820 -0.041 0.000 2.067 395 A HA -0.048 4.274 4.320 0.003 0.000 0.217 395 A C 0.673 178.259 177.584 0.004 0.000 1.156 395 A CA 0.827 52.859 52.037 -0.008 0.000 0.683 395 A CB -0.335 18.660 19.000 -0.009 0.000 0.808 395 A HN 0.436 nan 8.150 nan 0.000 0.455 396 N N 0.690 119.391 118.700 0.002 0.000 2.918 396 N HA 0.274 5.016 4.740 0.003 0.000 0.270 396 N C -3.013 172.507 175.510 0.015 0.000 1.536 396 N CA -1.362 51.695 53.050 0.011 0.000 0.877 396 N CB 0.947 39.445 38.487 0.017 0.000 1.190 396 N HN 0.265 nan 8.380 nan 0.000 0.492 397 P HA -0.019 nan 4.420 nan 0.000 0.267 397 P C 0.174 177.473 177.300 -0.001 0.000 1.201 397 P CA 0.205 63.317 63.100 0.021 0.000 0.775 397 P CB 0.818 32.525 31.700 0.012 0.000 0.854 398 R N -1.592 118.900 120.500 -0.014 0.000 3.977 398 R HA -0.184 4.158 4.340 0.003 0.000 0.428 398 R C 0.342 176.644 176.300 0.002 0.000 1.079 398 R CA 1.218 57.307 56.100 -0.019 0.000 1.269 398 R CB -1.167 29.116 30.300 -0.028 0.000 1.856 398 R HN 0.589 nan 8.270 nan 0.000 0.551 399 R N 0.836 121.345 120.500 0.015 0.000 2.562 399 R HA 0.328 4.670 4.340 0.003 0.000 0.298 399 R C -2.427 173.896 176.300 0.037 0.000 0.961 399 R CA -1.881 54.234 56.100 0.025 0.000 0.881 399 R CB 1.639 31.954 30.300 0.025 0.000 1.159 399 R HN -0.121 nan 8.270 nan 0.000 0.450 400 P HA 0.167 nan 4.420 nan 0.000 0.286 400 P C -0.571 176.771 177.300 0.070 0.000 1.321 400 P CA -0.208 62.930 63.100 0.063 0.000 0.790 400 P CB 0.756 32.494 31.700 0.062 0.000 0.897 401 I N 3.365 123.992 120.570 0.095 0.000 2.304 401 I HA 0.372 4.544 4.170 0.003 0.000 0.291 401 I C 0.871 177.096 176.117 0.180 0.000 1.018 401 I CA -0.944 60.430 61.300 0.123 0.000 1.260 401 I CB 0.719 38.815 38.000 0.159 0.000 1.390 401 I HN 0.321 nan 8.210 nan 0.000 0.475 402 A N 6.757 129.594 122.820 0.029 0.000 2.312 402 A HA 0.739 5.061 4.320 0.003 0.000 0.328 402 A C -0.285 177.096 177.584 -0.337 0.000 1.158 402 A CA -0.405 51.577 52.037 -0.092 0.000 0.821 402 A CB 1.559 20.499 19.000 -0.100 0.000 1.170 402 A HN 0.779 nan 8.150 nan 0.000 0.490 403 Q N 0.949 120.414 119.800 -0.558 0.000 2.438 403 Q HA 0.366 4.708 4.340 0.003 0.000 0.272 403 Q C -2.191 173.412 176.000 -0.661 0.000 0.994 403 Q CA -0.525 54.845 55.803 -0.721 0.000 0.887 403 Q CB 1.135 29.222 28.738 -1.084 0.000 1.432 403 Q HN 0.768 nan 8.270 nan 0.000 0.392 404 W N 1.942 122.948 121.300 -0.489 0.000 2.316 404 W HA 0.424 5.085 4.660 0.003 0.000 0.321 404 W C -0.205 176.062 176.519 -0.419 0.000 1.203 404 W CA 0.301 57.475 57.345 -0.284 0.000 1.214 404 W CB 0.926 30.295 29.460 -0.152 0.000 1.169 404 W HN 0.600 nan 8.180 nan 0.000 0.561 405 H N 0.166 119.346 119.070 0.183 0.000 2.690 405 H HA 0.361 4.919 4.556 0.003 0.000 0.368 405 H C -0.399 175.050 175.328 0.201 0.000 1.150 405 H CA -0.821 55.316 56.048 0.149 0.000 1.174 405 H CB 1.663 31.515 29.762 0.151 0.000 1.684 405 H HN 0.092 nan 8.280 nan 0.000 0.538 406 T N 3.690 118.397 114.554 0.256 0.000 2.749 406 T HA 0.241 4.593 4.350 0.003 0.000 0.295 406 T C 0.430 175.230 174.700 0.166 0.000 0.936 406 T CA -0.568 61.644 62.100 0.186 0.000 1.060 406 T CB -0.008 68.943 68.868 0.138 0.000 0.904 406 T HN 0.229 nan 8.240 nan 0.000 0.500 407 L N 4.111 125.422 121.223 0.146 0.000 2.456 407 L HA 0.236 4.578 4.340 0.003 0.000 0.272 407 L C 0.810 177.718 176.870 0.065 0.000 1.189 407 L CA -0.007 54.897 54.840 0.107 0.000 0.846 407 L CB 0.321 42.435 42.059 0.092 0.000 1.111 407 L HN 0.559 nan 8.230 nan 0.000 0.475 408 Q N 1.061 120.892 119.800 0.052 0.000 2.416 408 Q HA 0.464 4.806 4.340 0.003 0.000 0.279 408 Q C -0.891 175.121 176.000 0.021 0.000 1.101 408 Q CA -1.070 54.749 55.803 0.026 0.000 0.830 408 Q CB 2.687 31.442 28.738 0.029 0.000 1.402 408 Q HN 0.512 nan 8.270 nan 0.000 0.445 409 V N -1.003 118.914 119.914 0.006 0.000 2.599 409 V HA -0.055 4.067 4.120 0.003 0.000 0.300 409 V C 1.151 177.253 176.094 0.015 0.000 1.034 409 V CA 0.271 62.574 62.300 0.006 0.000 1.115 409 V CB 0.745 32.566 31.823 -0.003 0.000 0.934 409 V HN 0.993 nan 8.190 nan 0.000 0.485 410 E N 2.381 122.589 120.200 0.013 0.000 2.114 410 E HA -0.292 4.060 4.350 0.003 0.000 0.199 410 E C 1.729 178.337 176.600 0.013 0.000 1.008 410 E CA 2.318 58.725 56.400 0.013 0.000 0.810 410 E CB 0.151 29.855 29.700 0.006 0.000 0.739 410 E HN 0.971 nan 8.360 nan 0.000 0.456 411 E N 0.429 120.635 120.200 0.010 0.000 2.077 411 E HA -0.230 4.122 4.350 0.003 0.000 0.193 411 E C 1.928 178.539 176.600 0.018 0.000 0.989 411 E CA 1.745 58.151 56.400 0.010 0.000 0.800 411 E CB -0.202 29.503 29.700 0.009 0.000 0.746 411 E HN 0.601 nan 8.360 nan 0.000 0.452 412 E N 0.303 120.516 120.200 0.022 0.000 2.216 412 E HA -0.081 4.271 4.350 0.003 0.000 0.192 412 E C 1.757 178.396 176.600 0.064 0.000 0.988 412 E CA 0.880 57.301 56.400 0.035 0.000 0.834 412 E CB -0.090 29.618 29.700 0.012 0.000 0.772 412 E HN 0.064 nan 8.360 nan 0.000 0.479 413 V N 1.896 121.852 119.914 0.070 0.000 2.453 413 V HA -0.185 3.937 4.120 0.003 0.000 0.247 413 V C 1.617 177.752 176.094 0.068 0.000 1.048 413 V CA 1.927 64.302 62.300 0.125 0.000 1.049 413 V CB -0.462 31.444 31.823 0.138 0.000 0.672 413 V HN 0.258 nan 8.190 nan 0.000 0.457 414 D N 0.727 121.135 120.400 0.014 0.000 2.178 414 D HA -0.104 4.538 4.640 0.003 0.000 0.201 414 D C 2.201 178.481 176.300 -0.034 0.000 0.980 414 D CA 1.547 55.524 54.000 -0.038 0.000 0.842 414 D CB -0.202 40.579 40.800 -0.032 0.000 0.948 414 D HN 0.440 nan 8.370 nan 0.000 0.472 415 A N 0.519 123.344 122.820 0.009 0.000 1.969 415 A HA -0.116 4.206 4.320 0.003 0.000 0.218 415 A C 2.060 179.662 177.584 0.029 0.000 1.169 415 A CA 1.010 53.059 52.037 0.020 0.000 0.635 415 A CB -0.275 18.753 19.000 0.048 0.000 0.810 415 A HN 0.095 nan 8.150 nan 0.000 0.445 416 M N -0.722 118.918 119.600 0.066 0.000 2.419 416 M HA 0.143 4.625 4.480 0.003 0.000 0.264 416 M C 1.675 177.964 176.300 -0.018 0.000 1.082 416 M CA 0.947 56.312 55.300 0.108 0.000 1.119 416 M CB -0.988 31.779 32.600 0.279 0.000 1.398 416 M HN 0.355 nan 8.290 nan 0.000 0.453 417 L N -0.414 120.707 121.223 -0.170 0.000 2.509 417 L HA 0.156 4.498 4.340 0.003 0.000 0.222 417 L C 1.497 178.250 176.870 -0.194 0.000 1.123 417 L CA -0.473 54.153 54.840 -0.357 0.000 0.856 417 L CB -0.509 41.265 42.059 -0.474 0.000 0.985 417 L HN 0.111 nan 8.230 nan 0.000 0.456 418 A N 0.000 122.753 122.820 -0.112 0.000 2.254 418 A HA 0.000 4.322 4.320 0.003 0.000 0.244 418 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 418 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 418 A HN 0.000 nan 8.150 nan 0.000 0.486