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 1qz2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXEEDGGI DATA SEQUENCE IRRIQTRGEG YAKPNEGAIV EVALEGYYKD KLFDQRELRF EIGEGENLDL DATA SEQUENCE PYGLERAIQR MEKGEHSIVY LKPSYAFGSV GKEKFQIPPN AELKYELHLK DATA SEQUENCE SFEKAKESWE MNSEEKLEQS TIVKERGTVY FKEGKYKQAL LQYKKIVSWL DATA SEQUENCE EYESSFSNEE AQKAQALRLA SHLNLAMCHL KLQAFSAAIE SCNKALELDS DATA SEQUENCE NNEKGLFRRG EAHLAVNDFE LARADFQKVL QLYPNNKAAK TQLAVCQQRI DATA SEQUENCE RRQLAREKKL YANMFERLAE EENKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.718 174.900 -0.304 0.000 0.946 1 G CA 0.000 44.922 45.100 -0.297 0.000 0.502 2 S N 1.686 117.204 115.700 -0.303 0.000 3.587 2 S HA -0.243 4.228 4.470 0.001 0.000 0.337 2 S C 1.293 175.830 174.600 -0.106 0.000 1.119 2 S CA 1.213 59.321 58.200 -0.154 0.000 0.976 2 S CB -2.034 61.119 63.200 -0.078 0.000 0.922 2 S HN 0.785 nan 8.310 nan 0.000 0.503 3 H N 0.806 119.884 119.070 0.012 0.000 2.318 3 H HA -0.268 4.288 4.556 0.001 0.000 0.201 3 H C 1.748 177.083 175.328 0.012 0.000 1.052 3 H CA 1.772 57.830 56.048 0.017 0.000 1.575 3 H CB -0.884 28.893 29.762 0.025 0.000 1.985 3 H HN 0.568 nan 8.280 nan 0.000 0.927 146 E N 0.946 121.167 120.200 0.034 0.000 2.403 146 E HA 0.023 4.373 4.350 0.001 0.000 0.188 146 E C -0.180 176.421 176.600 0.001 0.000 1.056 146 E CA 0.005 56.445 56.400 0.067 0.000 0.892 146 E CB -0.020 29.678 29.700 -0.002 0.000 1.049 146 E HN 0.282 nan 8.360 nan 0.000 0.465 147 D N 0.985 121.386 120.400 0.002 0.000 2.737 147 D HA -0.171 4.469 4.640 0.001 0.000 0.238 147 D C 0.894 177.166 176.300 -0.046 0.000 1.157 147 D CA 1.456 55.454 54.000 -0.004 0.000 0.694 147 D CB -1.579 39.239 40.800 0.031 0.000 1.021 147 D HN 0.598 nan 8.370 nan 0.000 0.420 148 G N -0.457 108.297 108.800 -0.076 0.000 2.233 148 G HA2 -0.306 3.655 3.960 0.001 0.000 0.270 148 G HA3 -0.306 3.655 3.960 0.001 0.000 0.270 148 G C 1.417 176.224 174.900 -0.155 0.000 1.011 148 G CA 0.918 45.961 45.100 -0.094 0.000 0.762 148 G HN 0.992 nan 8.290 nan 0.000 0.511 149 G N -0.440 108.176 108.800 -0.306 0.000 2.432 149 G HA2 0.174 4.135 3.960 0.001 0.000 0.219 149 G HA3 0.174 4.135 3.960 0.001 0.000 0.219 149 G C 0.769 175.383 174.900 -0.477 0.000 1.135 149 G CA 0.899 45.699 45.100 -0.500 0.000 0.767 149 G HN 0.691 nan 8.290 nan 0.000 0.550 150 I N 0.920 121.216 120.570 -0.457 0.000 2.382 150 I HA 0.456 4.627 4.170 0.001 0.000 0.286 150 I C -0.946 175.101 176.117 -0.116 0.000 1.002 150 I CA -0.419 60.723 61.300 -0.263 0.000 1.135 150 I CB 1.844 39.667 38.000 -0.295 0.000 1.288 150 I HN -0.100 nan 8.210 nan 0.000 0.448 151 I N 6.676 127.239 120.570 -0.011 0.000 2.619 151 I HA 0.489 4.660 4.170 0.001 0.000 0.292 151 I C -0.561 175.628 176.117 0.120 0.000 1.100 151 I CA -0.710 60.619 61.300 0.048 0.000 1.043 151 I CB 2.352 40.390 38.000 0.063 0.000 1.239 151 I HN 0.613 nan 8.210 nan 0.000 0.420 152 R N 4.529 125.081 120.500 0.086 0.000 2.795 152 R HA 0.759 5.100 4.340 0.001 0.000 0.275 152 R C -1.253 175.104 176.300 0.095 0.000 0.981 152 R CA -1.100 55.057 56.100 0.095 0.000 0.917 152 R CB 1.922 32.248 30.300 0.043 0.000 1.202 152 R HN 0.352 nan 8.270 nan 0.000 0.469 153 R N 2.315 122.881 120.500 0.110 0.000 2.439 153 R HA 0.306 4.646 4.340 0.001 0.000 0.310 153 R C -0.645 175.697 176.300 0.069 0.000 0.955 153 R CA -1.126 55.028 56.100 0.089 0.000 0.853 153 R CB 1.339 31.710 30.300 0.119 0.000 1.171 153 R HN 0.622 nan 8.270 nan 0.000 0.449 154 I N 4.395 124.994 120.570 0.048 0.000 2.710 154 I HA -0.090 4.080 4.170 0.001 0.000 0.307 154 I C 1.803 177.945 176.117 0.041 0.000 1.175 154 I CA 0.378 61.703 61.300 0.042 0.000 2.125 154 I CB -0.204 37.809 38.000 0.023 0.000 1.576 154 I HN 0.231 nan 8.210 nan 0.000 0.995 155 Q N 1.758 121.595 119.800 0.062 0.000 2.133 155 Q HA -0.133 4.207 4.340 0.001 0.000 0.208 155 Q C 0.418 176.438 176.000 0.033 0.000 0.991 155 Q CA 1.420 57.259 55.803 0.059 0.000 0.867 155 Q CB -0.339 28.452 28.738 0.089 0.000 0.911 155 Q HN 0.557 nan 8.270 nan 0.000 0.417 156 T N 1.097 115.668 114.554 0.027 0.000 3.011 156 T HA 0.401 4.751 4.350 0.001 0.000 0.303 156 T C -0.116 174.543 174.700 -0.069 0.000 0.997 156 T CA -0.675 61.387 62.100 -0.064 0.000 1.007 156 T CB 2.058 70.794 68.868 -0.221 0.000 1.017 156 T HN 0.056 nan 8.240 nan 0.000 0.443 157 R N 1.182 121.641 120.500 -0.068 0.000 3.141 157 R HA 0.644 4.984 4.340 0.001 0.000 0.244 157 R C 0.538 176.787 176.300 -0.085 0.000 1.161 157 R CA -0.530 55.536 56.100 -0.055 0.000 1.091 157 R CB 0.110 30.382 30.300 -0.048 0.000 0.957 157 R HN 0.795 nan 8.270 nan 0.000 0.512 158 G N 0.481 109.237 108.800 -0.074 0.000 2.110 158 G HA2 0.051 4.012 3.960 0.001 0.000 0.218 158 G HA3 0.051 4.012 3.960 0.001 0.000 0.218 158 G C -0.043 174.801 174.900 -0.094 0.000 2.460 158 G CA -0.141 44.910 45.100 -0.082 0.000 0.838 158 G HN 0.733 nan 8.290 nan 0.000 0.534 159 E N 1.314 121.446 120.200 -0.115 0.000 3.625 159 E HA -0.234 4.116 4.350 0.001 0.000 0.476 159 E C 1.250 177.667 176.600 -0.306 0.000 1.675 159 E CA 1.344 57.626 56.400 -0.197 0.000 1.355 159 E CB -1.289 28.286 29.700 -0.209 0.000 1.246 159 E HN 2.534 nan 8.360 nan 0.000 0.386 160 G N 0.508 108.984 108.800 -0.539 0.000 2.915 160 G HA2 -0.120 3.841 3.960 0.001 0.000 0.686 160 G HA3 -0.120 3.841 3.960 0.001 0.000 0.686 160 G C -0.173 174.382 174.900 -0.574 0.000 1.414 160 G CA 0.514 45.294 45.100 -0.534 0.000 1.053 160 G HN 0.776 nan 8.290 nan 0.000 0.598 161 Y N -1.175 119.190 120.300 0.108 0.000 2.460 161 Y HA 0.705 5.256 4.550 0.001 0.000 0.276 161 Y C 1.199 177.158 175.900 0.099 0.000 1.119 161 Y CA 0.177 58.326 58.100 0.082 0.000 1.181 161 Y CB -0.497 38.001 38.460 0.064 0.000 1.304 161 Y HN 1.514 nan 8.280 nan 0.000 0.536 162 A N 0.631 123.697 122.820 0.410 0.000 2.564 162 A HA 0.829 5.149 4.320 0.001 0.000 0.288 162 A C -1.142 176.639 177.584 0.328 0.000 1.164 162 A CA -0.995 51.230 52.037 0.312 0.000 0.712 162 A CB 1.857 21.035 19.000 0.296 0.000 1.303 162 A HN 0.078 nan 8.150 nan 0.000 0.418 163 K N 0.118 120.662 120.400 0.240 0.000 2.281 163 K HA 0.603 4.923 4.320 0.001 0.000 0.242 163 K C -2.899 173.783 176.600 0.136 0.000 0.971 163 K CA -1.879 54.465 56.287 0.095 0.000 0.834 163 K CB 1.621 34.135 32.500 0.023 0.000 1.181 163 K HN 0.346 nan 8.250 nan 0.000 0.435 164 P HA 0.024 nan 4.420 nan 0.000 0.271 164 P C -1.087 176.233 177.300 0.034 0.000 1.216 164 P CA -0.242 62.828 63.100 -0.049 0.000 0.771 164 P CB 0.520 31.989 31.700 -0.385 0.000 0.864 165 N N 1.309 120.073 118.700 0.107 0.000 2.906 165 N HA 0.244 4.985 4.740 0.001 0.000 0.327 165 N C -0.325 175.226 175.510 0.069 0.000 1.344 165 N CA -0.667 52.437 53.050 0.091 0.000 0.823 165 N CB 0.221 38.787 38.487 0.132 0.000 1.351 165 N HN 0.104 nan 8.380 nan 0.000 0.604 166 E N -0.799 119.447 120.200 0.077 0.000 2.604 166 E HA 0.202 4.553 4.350 0.001 0.000 0.267 166 E C 0.954 177.590 176.600 0.059 0.000 0.970 166 E CA 1.768 58.207 56.400 0.064 0.000 0.956 166 E CB -0.476 29.270 29.700 0.076 0.000 0.939 166 E HN 0.789 nan 8.360 nan 0.000 0.465 167 G N 2.594 111.412 108.800 0.031 0.000 2.337 167 G HA2 -0.249 3.712 3.960 0.001 0.000 0.290 167 G HA3 -0.249 3.712 3.960 0.001 0.000 0.290 167 G C 0.296 175.217 174.900 0.035 0.000 1.003 167 G CA 0.498 45.613 45.100 0.026 0.000 0.825 167 G HN 0.791 nan 8.290 nan 0.000 0.509 168 A N -0.030 122.801 122.820 0.019 0.000 2.327 168 A HA 0.675 4.995 4.320 0.001 0.000 0.283 168 A C 0.731 178.305 177.584 -0.016 0.000 1.127 168 A CA -0.609 51.454 52.037 0.043 0.000 0.810 168 A CB 0.473 19.537 19.000 0.108 0.000 1.066 168 A HN 0.528 nan 8.150 nan 0.000 0.492 169 I N 3.578 124.162 120.570 0.023 0.000 2.372 169 I HA 0.078 4.248 4.170 0.001 0.000 0.298 169 I C -0.027 176.099 176.117 0.015 0.000 1.137 169 I CA 0.459 61.759 61.300 -0.000 0.000 1.314 169 I CB -0.228 37.788 38.000 0.028 0.000 1.444 169 I HN 0.210 nan 8.210 nan 0.000 0.541 170 V N 6.972 126.819 119.914 -0.111 0.000 2.481 170 V HA 0.266 4.387 4.120 0.001 0.000 0.286 170 V C 0.338 176.425 176.094 -0.011 0.000 1.042 170 V CA -0.584 61.664 62.300 -0.086 0.000 0.928 170 V CB 2.146 33.775 31.823 -0.323 0.000 0.986 170 V HN 0.662 nan 8.190 nan 0.000 0.462 171 E N 3.160 123.394 120.200 0.057 0.000 2.165 171 E HA 0.706 5.057 4.350 0.001 0.000 0.266 171 E C -1.642 174.972 176.600 0.024 0.000 0.889 171 E CA -0.250 56.187 56.400 0.063 0.000 0.756 171 E CB 1.985 31.718 29.700 0.055 0.000 1.131 171 E HN 0.450 nan 8.360 nan 0.000 0.411 172 V N 2.210 122.149 119.914 0.042 0.000 3.087 172 V HA 0.645 4.765 4.120 0.001 0.000 0.306 172 V C -1.178 174.898 176.094 -0.031 0.000 1.187 172 V CA -0.695 61.595 62.300 -0.017 0.000 0.999 172 V CB 2.198 34.071 31.823 0.083 0.000 1.049 172 V HN 0.790 nan 8.190 nan 0.000 0.431 173 A N 3.814 126.575 122.820 -0.099 0.000 2.260 173 A HA 0.823 5.143 4.320 0.001 0.000 0.314 173 A C -1.148 176.442 177.584 0.009 0.000 1.257 173 A CA -0.245 51.770 52.037 -0.037 0.000 0.871 173 A CB 0.728 19.719 19.000 -0.015 0.000 1.166 173 A HN 0.759 nan 8.150 nan 0.000 0.522 174 L N 2.195 123.431 121.223 0.023 0.000 2.346 174 L HA 0.695 5.035 4.340 0.001 0.000 0.276 174 L C -0.834 176.025 176.870 -0.018 0.000 1.006 174 L CA 0.114 54.982 54.840 0.046 0.000 0.817 174 L CB 1.688 43.799 42.059 0.088 0.000 1.272 174 L HN 0.641 nan 8.230 nan 0.000 0.421 175 E N 4.138 124.300 120.200 -0.064 0.000 2.361 175 E HA 0.543 4.893 4.350 0.001 0.000 0.270 175 E C -0.918 175.292 176.600 -0.651 0.000 0.911 175 E CA -0.390 55.808 56.400 -0.338 0.000 0.818 175 E CB 1.819 31.399 29.700 -0.200 0.000 1.332 175 E HN 0.768 nan 8.360 nan 0.000 0.402 176 G N 2.173 110.270 108.800 -1.172 0.000 2.566 176 G HA2 0.639 4.600 3.960 0.001 0.000 0.311 176 G HA3 0.639 4.600 3.960 0.001 0.000 0.311 176 G C -1.260 172.333 174.900 -2.178 0.000 1.322 176 G CA -0.369 43.630 45.100 -1.835 0.000 0.969 176 G HN 0.195 nan 8.290 nan 0.000 0.490 177 Y N 0.166 119.809 120.300 -1.094 0.000 2.536 177 Y HA 0.583 5.134 4.550 0.001 0.000 0.347 177 Y C -0.830 174.984 175.900 -0.143 0.000 1.000 177 Y CA -1.245 56.412 58.100 -0.738 0.000 1.051 177 Y CB 2.456 40.672 38.460 -0.406 0.000 1.259 177 Y HN 0.601 nan 8.280 nan 0.000 0.468 178 Y N 3.170 123.576 120.300 0.178 0.000 2.364 178 Y HA 0.471 5.021 4.550 0.001 0.000 0.340 178 Y C 0.399 176.388 175.900 0.150 0.000 0.975 178 Y CA -1.479 56.781 58.100 0.267 0.000 1.089 178 Y CB 0.849 39.528 38.460 0.364 0.000 1.192 178 Y HN 0.696 nan 8.280 nan 0.000 0.454 179 K N 2.612 122.731 120.400 -0.468 0.000 9.641 179 K HA -0.296 4.025 4.320 0.001 0.000 0.509 179 K C 0.213 176.709 176.600 -0.174 0.000 0.371 179 K CA 2.023 58.054 56.287 -0.426 0.000 1.955 179 K CB -1.225 30.951 32.500 -0.540 0.000 0.718 179 K HN 0.854 nan 8.250 nan 0.000 1.078 180 D N -0.695 119.634 120.400 -0.119 0.000 3.531 180 D HA 0.030 4.670 4.640 0.001 0.000 0.443 180 D C -0.638 175.604 176.300 -0.096 0.000 0.722 180 D CA 0.344 54.264 54.000 -0.134 0.000 0.931 180 D CB 0.260 40.971 40.800 -0.147 0.000 1.666 180 D HN 0.252 nan 8.370 nan 0.000 0.244 181 K N 1.486 121.896 120.400 0.017 0.000 2.205 181 K HA 0.425 4.745 4.320 0.001 0.000 0.279 181 K C -0.272 176.426 176.600 0.164 0.000 1.027 181 K CA -0.577 55.761 56.287 0.086 0.000 0.932 181 K CB 1.201 33.763 32.500 0.103 0.000 1.032 181 K HN 0.106 nan 8.250 nan 0.000 0.466 182 L N 5.694 127.014 121.223 0.162 0.000 2.290 182 L HA 0.242 4.583 4.340 0.001 0.000 0.284 182 L C -0.121 176.615 176.870 -0.222 0.000 1.078 182 L CA -0.255 54.520 54.840 -0.108 0.000 0.815 182 L CB 0.339 42.398 42.059 0.001 0.000 1.162 182 L HN 0.893 nan 8.230 nan 0.000 0.435 183 F N 0.771 120.488 119.950 -0.388 0.000 2.747 183 F HA 0.489 5.017 4.527 0.001 0.000 0.305 183 F C -0.095 175.286 175.800 -0.699 0.000 1.065 183 F CA -0.728 56.908 58.000 -0.606 0.000 1.230 183 F CB -0.056 38.376 39.000 -0.946 0.000 1.027 183 F HN 0.321 nan 8.300 nan 0.000 0.607 184 D N 1.414 121.510 120.400 -0.506 0.000 2.549 184 D HA 0.373 5.014 4.640 0.001 0.000 0.251 184 D C -1.414 174.760 176.300 -0.209 0.000 1.153 184 D CA -0.132 53.809 54.000 -0.100 0.000 0.861 184 D CB 1.653 42.604 40.800 0.252 0.000 1.207 184 D HN 0.350 nan 8.370 nan 0.000 0.543 185 Q N 2.755 122.522 119.800 -0.055 0.000 2.274 185 Q HA 0.761 5.102 4.340 0.001 0.000 0.268 185 Q C -0.924 175.083 176.000 0.011 0.000 1.015 185 Q CA -0.771 54.995 55.803 -0.062 0.000 0.775 185 Q CB 1.910 30.612 28.738 -0.060 0.000 1.256 185 Q HN 0.486 nan 8.270 nan 0.000 0.442 186 R N 0.228 120.735 120.500 0.012 0.000 3.176 186 R HA 0.364 4.705 4.340 0.001 0.000 0.284 186 R C -1.414 174.901 176.300 0.025 0.000 0.985 186 R CA -0.953 55.163 56.100 0.027 0.000 0.853 186 R CB 0.580 30.906 30.300 0.043 0.000 1.309 186 R HN 0.578 nan 8.270 nan 0.000 0.528 187 E N 1.821 122.037 120.200 0.027 0.000 2.916 187 E HA 0.292 4.643 4.350 0.001 0.000 0.217 187 E C -0.525 176.101 176.600 0.044 0.000 1.100 187 E CA -0.459 55.957 56.400 0.027 0.000 0.891 187 E CB 1.152 30.864 29.700 0.019 0.000 1.311 187 E HN 0.247 nan 8.360 nan 0.000 0.421 188 L N 1.697 122.954 121.223 0.056 0.000 2.436 188 L HA 0.333 4.673 4.340 0.001 0.000 0.265 188 L C 0.513 177.504 176.870 0.201 0.000 1.168 188 L CA -0.081 54.811 54.840 0.087 0.000 0.815 188 L CB 0.744 42.795 42.059 -0.013 0.000 1.109 188 L HN 0.306 nan 8.230 nan 0.000 0.462 189 R N 3.984 124.617 120.500 0.222 0.000 2.407 189 R HA 0.415 4.756 4.340 0.001 0.000 0.298 189 R C -1.333 175.159 176.300 0.321 0.000 1.166 189 R CA -0.383 55.858 56.100 0.234 0.000 1.006 189 R CB 0.561 30.938 30.300 0.128 0.000 1.145 189 R HN 0.505 nan 8.270 nan 0.000 0.538 190 F N -0.477 119.500 119.950 0.046 0.000 2.664 190 F HA 0.600 5.128 4.527 0.001 0.000 0.329 190 F C -0.729 175.107 175.800 0.061 0.000 1.090 190 F CA -1.422 56.610 58.000 0.053 0.000 0.978 190 F CB 1.297 40.314 39.000 0.028 0.000 1.378 190 F HN 0.206 nan 8.300 nan 0.000 0.495 191 E N 1.438 121.636 120.200 -0.002 0.000 2.259 191 E HA 0.292 4.643 4.350 0.001 0.000 0.281 191 E C -0.568 175.912 176.600 -0.199 0.000 1.027 191 E CA -0.824 55.515 56.400 -0.101 0.000 0.838 191 E CB 0.929 30.662 29.700 0.054 0.000 1.066 191 E HN 0.427 nan 8.360 nan 0.000 0.401 192 I N 3.890 124.300 120.570 -0.267 0.000 2.662 192 I HA 0.064 4.235 4.170 0.001 0.000 0.285 192 I C 1.381 177.504 176.117 0.010 0.000 1.161 192 I CA 1.297 62.498 61.300 -0.164 0.000 1.415 192 I CB 0.105 38.032 38.000 -0.122 0.000 1.385 192 I HN 0.958 nan 8.210 nan 0.000 0.552 193 G N 5.321 114.184 108.800 0.105 0.000 2.184 193 G HA2 -0.217 3.744 3.960 0.001 0.000 0.206 193 G HA3 -0.217 3.744 3.960 0.001 0.000 0.206 193 G C 0.739 175.692 174.900 0.089 0.000 0.995 193 G CA 0.223 45.377 45.100 0.090 0.000 0.651 193 G HN 0.612 nan 8.290 nan 0.000 0.511 194 E N 0.322 120.618 120.200 0.160 0.000 2.460 194 E HA 0.266 4.617 4.350 0.001 0.000 0.200 194 E C 2.389 179.078 176.600 0.149 0.000 1.011 194 E CA 0.787 57.267 56.400 0.133 0.000 0.912 194 E CB -0.418 29.379 29.700 0.163 0.000 0.953 194 E HN 0.408 nan 8.360 nan 0.000 0.494 195 G N 2.074 111.021 108.800 0.245 0.000 2.475 195 G HA2 -0.373 3.588 3.960 0.001 0.000 0.220 195 G HA3 -0.373 3.588 3.960 0.001 0.000 0.220 195 G C 1.339 176.237 174.900 -0.005 0.000 1.125 195 G CA 1.242 46.378 45.100 0.060 0.000 0.755 195 G HN 0.558 nan 8.290 nan 0.000 0.565 196 E N 0.858 121.072 120.200 0.024 0.000 2.085 196 E HA -0.198 4.152 4.350 0.001 0.000 0.194 196 E C 1.709 178.288 176.600 -0.035 0.000 0.994 196 E CA 1.314 57.717 56.400 0.006 0.000 0.801 196 E CB -0.463 29.230 29.700 -0.012 0.000 0.743 196 E HN 0.364 nan 8.360 nan 0.000 0.453 197 N N 0.621 119.283 118.700 -0.063 0.000 2.521 197 N HA 0.007 4.748 4.740 0.001 0.000 0.188 197 N C 0.707 176.147 175.510 -0.117 0.000 1.146 197 N CA 0.653 53.644 53.050 -0.098 0.000 0.893 197 N CB 0.291 38.703 38.487 -0.126 0.000 0.975 197 N HN 0.320 nan 8.380 nan 0.000 0.451 198 L N 1.123 122.275 121.223 -0.119 0.000 3.154 198 L HA 0.189 4.529 4.340 0.001 0.000 0.266 198 L C -0.526 176.268 176.870 -0.126 0.000 1.300 198 L CA -0.325 54.423 54.840 -0.153 0.000 1.028 198 L CB 0.001 41.919 42.059 -0.235 0.000 1.412 198 L HN -0.156 nan 8.230 nan 0.000 0.564 199 D N 1.903 122.246 120.400 -0.096 0.000 2.740 199 D HA -0.189 4.452 4.640 0.001 0.000 0.231 199 D C -0.364 176.053 176.300 0.195 0.000 1.194 199 D CA 1.108 55.083 54.000 -0.042 0.000 0.673 199 D CB -0.644 39.985 40.800 -0.285 0.000 0.995 199 D HN 0.330 nan 8.370 nan 0.000 0.411 200 L N 0.674 122.000 121.223 0.171 0.000 2.381 200 L HA 0.376 4.716 4.340 0.001 0.000 0.274 200 L C -1.984 174.917 176.870 0.052 0.000 0.988 200 L CA -1.871 53.029 54.840 0.100 0.000 0.824 200 L CB 2.422 44.410 42.059 -0.117 0.000 1.263 200 L HN -0.229 nan 8.230 nan 0.000 0.410 201 P HA -0.113 nan 4.420 nan 0.000 0.264 201 P C 0.649 177.907 177.300 -0.070 0.000 1.193 201 P CA 0.176 63.058 63.100 -0.363 0.000 0.763 201 P CB 0.664 31.969 31.700 -0.658 0.000 0.810 202 Y N 4.220 124.465 120.300 -0.091 0.000 2.062 202 Y HA -0.356 4.194 4.550 0.001 0.000 0.273 202 Y C 2.366 178.265 175.900 -0.002 0.000 1.206 202 Y CA 2.011 60.094 58.100 -0.029 0.000 1.125 202 Y CB -0.855 37.589 38.460 -0.027 0.000 0.951 202 Y HN 0.484 nan 8.280 nan 0.000 0.501 203 G N 0.410 109.116 108.800 -0.157 0.000 2.475 203 G HA2 -0.327 3.634 3.960 0.001 0.000 0.220 203 G HA3 -0.327 3.634 3.960 0.001 0.000 0.220 203 G C 1.380 176.161 174.900 -0.199 0.000 1.125 203 G CA 0.994 45.966 45.100 -0.213 0.000 0.755 203 G HN 0.462 nan 8.290 nan 0.000 0.565 204 L N 0.474 121.571 121.223 -0.210 0.000 2.275 204 L HA 0.079 4.419 4.340 0.001 0.000 0.215 204 L C 2.459 179.266 176.870 -0.104 0.000 1.119 204 L CA 1.565 56.255 54.840 -0.250 0.000 0.790 204 L CB -0.352 41.424 42.059 -0.471 0.000 0.919 204 L HN 0.364 nan 8.230 nan 0.000 0.443 205 E N -0.961 119.223 120.200 -0.026 0.000 2.076 205 E HA -0.115 4.235 4.350 0.001 0.000 0.190 205 E C 2.183 178.780 176.600 -0.006 0.000 0.979 205 E CA 0.595 57.029 56.400 0.058 0.000 0.807 205 E CB -0.062 29.737 29.700 0.165 0.000 0.761 205 E HN 0.461 nan 8.360 nan 0.000 0.454 206 R N 0.645 121.104 120.500 -0.068 0.000 2.152 206 R HA -0.068 4.272 4.340 0.001 0.000 0.232 206 R C 2.256 178.516 176.300 -0.066 0.000 1.117 206 R CA 0.912 56.969 56.100 -0.072 0.000 0.981 206 R CB -0.201 30.015 30.300 -0.140 0.000 0.870 206 R HN 0.086 nan 8.270 nan 0.000 0.451 207 A N 1.542 124.312 122.820 -0.083 0.000 1.855 207 A HA -0.108 4.213 4.320 0.001 0.000 0.215 207 A C 2.137 179.687 177.584 -0.056 0.000 1.191 207 A CA 1.023 53.018 52.037 -0.069 0.000 0.613 207 A CB -0.430 18.522 19.000 -0.080 0.000 0.829 207 A HN 0.144 nan 8.150 nan 0.000 0.442 208 I N -0.483 120.054 120.570 -0.056 0.000 2.264 208 I HA -0.299 3.871 4.170 0.001 0.000 0.248 208 I C 2.375 178.428 176.117 -0.107 0.000 1.111 208 I CA 1.384 62.641 61.300 -0.071 0.000 1.382 208 I CB -0.471 37.501 38.000 -0.047 0.000 1.060 208 I HN 0.439 nan 8.210 nan 0.000 0.418 209 Q N 0.828 120.583 119.800 -0.075 0.000 2.557 209 Q HA -0.055 4.286 4.340 0.001 0.000 0.217 209 Q C 0.616 176.588 176.000 -0.047 0.000 0.978 209 Q CA 0.549 56.315 55.803 -0.063 0.000 0.950 209 Q CB 0.099 28.826 28.738 -0.018 0.000 0.991 209 Q HN 0.479 nan 8.270 nan 0.000 0.533 210 R N -0.785 119.682 120.500 -0.056 0.000 2.668 210 R HA 0.286 4.627 4.340 0.001 0.000 0.435 210 R C -0.347 175.926 176.300 -0.046 0.000 1.059 210 R CA -0.131 55.950 56.100 -0.032 0.000 1.073 210 R CB 0.711 31.003 30.300 -0.013 0.000 1.401 210 R HN 0.091 nan 8.270 nan 0.000 0.590 211 M N -0.113 119.432 119.600 -0.092 0.000 2.792 211 M HA 0.415 4.896 4.480 0.001 0.000 0.294 211 M C 0.302 176.545 176.300 -0.096 0.000 1.215 211 M CA -0.613 54.635 55.300 -0.087 0.000 0.883 211 M CB 1.183 33.721 32.600 -0.104 0.000 1.620 211 M HN -0.010 nan 8.290 nan 0.000 0.511 212 E N 0.336 120.504 120.200 -0.053 0.000 2.961 212 E HA 0.262 4.612 4.350 0.001 0.000 0.254 212 E C 0.359 176.966 176.600 0.012 0.000 1.192 212 E CA -0.774 55.612 56.400 -0.023 0.000 1.069 212 E CB 1.052 30.738 29.700 -0.024 0.000 1.338 212 E HN 0.345 nan 8.360 nan 0.000 0.596 213 K N 0.589 121.038 120.400 0.082 0.000 2.088 213 K HA -0.004 4.317 4.320 0.001 0.000 0.201 213 K C 1.281 177.988 176.600 0.178 0.000 1.054 213 K CA 0.927 57.356 56.287 0.236 0.000 1.025 213 K CB -0.980 31.598 32.500 0.131 0.000 1.258 213 K HN 0.600 nan 8.250 nan 0.000 0.456 214 G N 2.761 111.649 108.800 0.148 0.000 3.356 214 G HA2 -0.072 3.888 3.960 0.001 0.000 0.239 214 G HA3 -0.072 3.888 3.960 0.001 0.000 0.239 214 G C 0.276 175.273 174.900 0.161 0.000 1.252 214 G CA -0.008 45.215 45.100 0.204 0.000 1.611 214 G HN 0.421 nan 8.290 nan 0.000 0.580 215 E N 0.236 120.540 120.200 0.173 0.000 2.349 215 E HA 0.238 4.588 4.350 0.001 0.000 0.265 215 E C -0.623 176.192 176.600 0.358 0.000 1.064 215 E CA -0.361 56.123 56.400 0.140 0.000 0.886 215 E CB 0.691 30.432 29.700 0.068 0.000 1.036 215 E HN 0.530 nan 8.360 nan 0.000 0.413 216 H N 0.190 119.273 119.070 0.023 0.000 2.797 216 H HA 0.463 5.020 4.556 0.001 0.000 0.372 216 H C -0.384 174.958 175.328 0.023 0.000 1.168 216 H CA -0.745 55.318 56.048 0.025 0.000 1.163 216 H CB 1.974 31.715 29.762 -0.035 0.000 1.778 216 H HN 0.679 nan 8.280 nan 0.000 0.551 217 S N 1.068 116.853 115.700 0.141 0.000 2.627 217 S HA 0.416 4.886 4.470 0.001 0.000 0.270 217 S C -1.841 172.791 174.600 0.053 0.000 1.147 217 S CA -0.914 57.338 58.200 0.087 0.000 0.944 217 S CB 1.014 64.256 63.200 0.069 0.000 1.201 217 S HN 0.477 nan 8.310 nan 0.000 0.479 218 I N 0.695 121.289 120.570 0.040 0.000 2.692 218 I HA 0.559 4.730 4.170 0.001 0.000 0.293 218 I C -1.412 174.675 176.117 -0.050 0.000 1.200 218 I CA -0.966 60.319 61.300 -0.026 0.000 1.036 218 I CB 2.323 40.283 38.000 -0.067 0.000 1.258 218 I HN 0.592 nan 8.210 nan 0.000 0.421 219 V N 5.658 125.510 119.914 -0.103 0.000 2.513 219 V HA 0.394 4.515 4.120 0.001 0.000 0.299 219 V C -1.241 174.740 176.094 -0.189 0.000 1.035 219 V CA -0.614 61.652 62.300 -0.056 0.000 0.889 219 V CB 1.682 33.503 31.823 -0.002 0.000 0.988 219 V HN 0.424 nan 8.190 nan 0.000 0.440 220 Y N 4.737 125.073 120.300 0.059 0.000 2.356 220 Y HA 0.583 5.134 4.550 0.001 0.000 0.334 220 Y C -0.032 175.888 175.900 0.034 0.000 0.958 220 Y CA -0.527 57.610 58.100 0.062 0.000 1.196 220 Y CB 1.372 39.851 38.460 0.031 0.000 1.137 220 Y HN 0.430 nan 8.280 nan 0.000 0.485 221 L N 4.780 126.106 121.223 0.171 0.000 2.264 221 L HA 0.430 4.770 4.340 0.001 0.000 0.289 221 L C 0.025 176.978 176.870 0.138 0.000 1.044 221 L CA -0.778 54.127 54.840 0.107 0.000 0.807 221 L CB 0.928 43.051 42.059 0.106 0.000 1.192 221 L HN 0.496 nan 8.230 nan 0.000 0.425 222 K N 3.735 124.194 120.400 0.098 0.000 2.295 222 K HA 0.132 4.452 4.320 0.001 0.000 0.270 222 K C -1.524 175.200 176.600 0.207 0.000 1.011 222 K CA -1.462 54.911 56.287 0.143 0.000 0.953 222 K CB 0.849 33.419 32.500 0.116 0.000 0.956 222 K HN 0.224 nan 8.250 nan 0.000 0.477 223 P HA -0.300 nan 4.420 nan 0.000 0.219 223 P C 1.242 178.637 177.300 0.158 0.000 1.158 223 P CA 1.537 64.733 63.100 0.160 0.000 0.895 223 P CB 0.159 31.940 31.700 0.135 0.000 0.792 224 S N -2.845 112.969 115.700 0.189 0.000 2.500 224 S HA -0.137 4.333 4.470 0.001 0.000 0.239 224 S C 0.503 175.081 174.600 -0.037 0.000 0.989 224 S CA 0.757 59.004 58.200 0.078 0.000 0.951 224 S CB -0.756 62.465 63.200 0.037 0.000 0.759 224 S HN 0.117 nan 8.310 nan 0.000 0.523 225 Y N 0.838 121.154 120.300 0.027 0.000 2.722 225 Y HA 0.652 5.203 4.550 0.001 0.000 0.314 225 Y C 0.142 176.002 175.900 -0.067 0.000 1.008 225 Y CA -0.520 57.571 58.100 -0.016 0.000 1.294 225 Y CB 0.359 38.765 38.460 -0.090 0.000 1.231 225 Y HN 0.225 nan 8.280 nan 0.000 0.558 226 A N -0.488 122.353 122.820 0.034 0.000 2.330 226 A HA 0.469 4.789 4.320 0.001 0.000 0.303 226 A C 0.061 177.542 177.584 -0.172 0.000 1.150 226 A CA -0.750 51.156 52.037 -0.219 0.000 0.921 226 A CB -0.981 17.911 19.000 -0.181 0.000 1.462 226 A HN 0.475 nan 8.150 nan 0.000 0.388 227 F N 0.270 120.261 119.950 0.067 0.000 2.742 227 F HA -0.384 4.143 4.527 0.001 0.000 0.470 227 F C 2.030 177.834 175.800 0.007 0.000 0.557 227 F CA 1.569 59.577 58.000 0.014 0.000 0.930 227 F CB -1.470 37.517 39.000 -0.022 0.000 1.616 227 F HN 1.752 nan 8.300 nan 0.000 0.271 228 G N 1.182 110.083 108.800 0.168 0.000 2.627 228 G HA2 -0.501 3.459 3.960 0.001 0.000 0.400 228 G HA3 -0.501 3.459 3.960 0.001 0.000 0.400 228 G C 1.034 175.986 174.900 0.088 0.000 1.334 228 G CA 2.522 47.686 45.100 0.107 0.000 0.960 228 G HN 1.102 nan 8.290 nan 0.000 0.533 229 S N -0.851 114.883 115.700 0.057 0.000 2.370 229 S HA -0.102 4.369 4.470 0.001 0.000 0.226 229 S C 2.261 176.877 174.600 0.027 0.000 1.033 229 S CA 2.396 60.618 58.200 0.037 0.000 1.011 229 S CB -0.576 62.639 63.200 0.024 0.000 0.852 229 S HN 1.071 nan 8.310 nan 0.000 0.457 230 V N 2.183 122.114 119.914 0.028 0.000 3.305 230 V HA 0.185 4.306 4.120 0.001 0.000 0.269 230 V C 1.977 178.064 176.094 -0.011 0.000 1.157 230 V CA 0.517 62.820 62.300 0.004 0.000 1.157 230 V CB -2.110 29.713 31.823 -0.000 0.000 0.772 230 V HN 0.880 nan 8.190 nan 0.000 0.498 231 G N 0.785 109.600 108.800 0.024 0.000 2.574 231 G HA2 -0.334 3.627 3.960 0.001 0.000 0.286 231 G HA3 -0.334 3.627 3.960 0.001 0.000 0.286 231 G C -0.004 174.833 174.900 -0.105 0.000 1.212 231 G CA 0.700 45.795 45.100 -0.008 0.000 0.979 231 G HN 0.772 nan 8.290 nan 0.000 0.557 232 K N -0.356 119.899 120.400 -0.243 0.000 2.426 232 K HA 0.367 4.688 4.320 0.001 0.000 0.332 232 K C -0.098 176.302 176.600 -0.333 0.000 1.275 232 K CA -0.046 55.969 56.287 -0.453 0.000 1.121 232 K CB 0.559 32.391 32.500 -1.114 0.000 1.395 232 K HN 0.582 nan 8.250 nan 0.000 0.468 233 E N 3.029 123.079 120.200 -0.250 0.000 3.638 233 E HA 0.105 4.456 4.350 0.001 0.000 0.289 233 E C 0.005 176.493 176.600 -0.187 0.000 1.464 233 E CA 0.352 56.650 56.400 -0.169 0.000 1.396 233 E CB 0.104 29.725 29.700 -0.130 0.000 1.303 233 E HN 0.641 nan 8.360 nan 0.000 0.785 234 K N -0.897 119.427 120.400 -0.126 0.000 3.076 234 K HA -0.250 4.071 4.320 0.001 0.000 0.291 234 K C 0.179 176.779 176.600 -0.000 0.000 1.118 234 K CA 1.935 58.148 56.287 -0.123 0.000 0.866 234 K CB -0.967 31.385 32.500 -0.246 0.000 1.216 234 K HN 0.301 nan 8.250 nan 0.000 0.444 235 F N -0.015 119.812 119.950 -0.206 0.000 3.106 235 F HA 0.158 4.686 4.527 0.001 0.000 0.390 235 F C -0.335 175.325 175.800 -0.234 0.000 1.093 235 F CA 0.165 58.019 58.000 -0.244 0.000 0.996 235 F CB 0.135 38.845 39.000 -0.484 0.000 1.408 235 F HN 0.092 nan 8.300 nan 0.000 0.528 236 Q N 1.765 121.552 119.800 -0.022 0.000 2.410 236 Q HA -0.203 4.138 4.340 0.001 0.000 0.369 236 Q C -0.478 175.433 176.000 -0.149 0.000 1.342 236 Q CA 0.742 56.503 55.803 -0.070 0.000 1.133 236 Q CB -1.161 27.570 28.738 -0.011 0.000 1.288 236 Q HN 0.356 nan 8.270 nan 0.000 0.320 237 I N 3.314 123.736 120.570 -0.247 0.000 2.371 237 I HA 0.256 4.427 4.170 0.001 0.000 0.282 237 I C -1.679 174.271 176.117 -0.279 0.000 1.031 237 I CA -2.226 58.828 61.300 -0.410 0.000 1.180 237 I CB 1.142 38.919 38.000 -0.371 0.000 1.336 237 I HN 0.122 nan 8.210 nan 0.000 0.467 238 P HA 0.063 nan 4.420 nan 0.000 0.266 238 P C -2.568 174.698 177.300 -0.057 0.000 1.193 238 P CA -0.934 62.108 63.100 -0.098 0.000 0.770 238 P CB -0.389 31.300 31.700 -0.019 0.000 0.836 239 P HA -0.029 nan 4.420 nan 0.000 0.264 239 P C 0.318 177.645 177.300 0.045 0.000 1.183 239 P CA 0.930 64.042 63.100 0.019 0.000 0.763 239 P CB -0.207 31.503 31.700 0.016 0.000 0.807 240 N N 0.175 118.913 118.700 0.064 0.000 2.783 240 N HA -0.166 4.574 4.740 0.001 0.000 0.247 240 N C -0.872 174.707 175.510 0.115 0.000 1.089 240 N CA 0.763 53.864 53.050 0.085 0.000 0.690 240 N CB -1.331 37.201 38.487 0.073 0.000 0.991 240 N HN 0.465 nan 8.380 nan 0.000 0.552 241 A N -0.156 122.737 122.820 0.121 0.000 2.269 241 A HA 0.757 5.078 4.320 0.001 0.000 0.327 241 A C 0.081 177.804 177.584 0.232 0.000 1.112 241 A CA -0.486 51.670 52.037 0.198 0.000 0.865 241 A CB 0.960 19.985 19.000 0.043 0.000 1.227 241 A HN 0.401 nan 8.150 nan 0.000 0.498 242 E N -0.551 119.849 120.200 0.334 0.000 2.249 242 E HA 0.719 5.069 4.350 0.001 0.000 0.263 242 E C -1.221 175.597 176.600 0.363 0.000 0.950 242 E CA -0.528 56.044 56.400 0.286 0.000 0.827 242 E CB 1.786 31.628 29.700 0.236 0.000 1.220 242 E HN 0.519 nan 8.360 nan 0.000 0.411 243 L N 0.597 121.996 121.223 0.294 0.000 2.341 243 L HA 0.557 4.897 4.340 0.001 0.000 0.254 243 L C -0.653 176.312 176.870 0.158 0.000 1.040 243 L CA -0.950 54.066 54.840 0.293 0.000 0.837 243 L CB 2.175 44.450 42.059 0.361 0.000 1.425 243 L HN 0.323 nan 8.230 nan 0.000 0.414 244 K N 0.876 121.263 120.400 -0.022 0.000 2.443 244 K HA 0.526 4.846 4.320 0.001 0.000 0.252 244 K C -2.211 174.174 176.600 -0.359 0.000 0.933 244 K CA -0.473 55.678 56.287 -0.227 0.000 0.792 244 K CB 1.797 34.221 32.500 -0.126 0.000 1.185 244 K HN 0.474 nan 8.250 nan 0.000 0.425 245 Y N 0.849 121.000 120.300 -0.249 0.000 2.373 245 Y HA 0.286 4.837 4.550 0.001 0.000 0.336 245 Y C -0.224 175.585 175.900 -0.152 0.000 0.979 245 Y CA -0.397 57.595 58.100 -0.180 0.000 1.080 245 Y CB 2.274 40.660 38.460 -0.124 0.000 1.190 245 Y HN 0.731 nan 8.280 nan 0.000 0.446 246 E N 5.430 125.640 120.200 0.017 0.000 2.070 246 E HA 0.620 4.971 4.350 0.001 0.000 0.261 246 E C -1.260 175.358 176.600 0.030 0.000 0.926 246 E CA -0.726 55.685 56.400 0.020 0.000 0.760 246 E CB 0.305 nan 29.700 nan 0.000 1.133 246 E HN 0.664 nan 8.360 nan 0.000 0.420 247 L N -0.652 120.596 121.223 0.042 0.000 2.329 247 L HA 0.681 5.021 4.340 0.001 0.000 0.279 247 L C 0.156 177.051 176.870 0.041 0.000 1.014 247 L CA -1.139 53.725 54.840 0.041 0.000 0.814 247 L CB 2.037 44.124 42.059 0.047 0.000 1.257 247 L HN 0.646 nan 8.230 nan 0.000 0.424 248 H N 4.407 123.407 119.070 -0.117 0.000 2.595 248 H HA 0.393 4.950 4.556 0.001 0.000 0.313 248 H C -1.509 173.816 175.328 -0.004 0.000 1.023 248 H CA -1.006 54.943 56.048 -0.166 0.000 1.218 248 H CB 2.011 31.492 29.762 -0.468 0.000 1.403 248 H HN 0.678 nan 8.280 nan 0.000 0.477 249 L N 6.363 127.684 121.223 0.163 0.000 2.283 249 L HA 0.188 4.529 4.340 0.001 0.000 0.287 249 L C 0.207 177.120 176.870 0.072 0.000 1.073 249 L CA 0.127 54.983 54.840 0.026 0.000 0.822 249 L CB 0.535 42.584 42.059 -0.018 0.000 1.186 249 L HN 0.701 nan 8.230 nan 0.000 0.436 250 K N 2.094 122.445 120.400 -0.083 0.000 2.118 250 K HA 0.183 4.503 4.320 0.001 0.000 0.204 250 K C 0.862 177.581 176.600 0.198 0.000 1.049 250 K CA 0.819 57.124 56.287 0.030 0.000 1.016 250 K CB -0.308 32.151 32.500 -0.069 0.000 1.204 250 K HN 0.765 nan 8.250 nan 0.000 0.456 251 S N -0.086 115.727 115.700 0.189 0.000 2.590 251 S HA 0.608 5.079 4.470 0.001 0.000 0.282 251 S C -0.480 174.392 174.600 0.452 0.000 1.136 251 S CA -0.726 57.623 58.200 0.249 0.000 1.030 251 S CB 0.545 63.800 63.200 0.092 0.000 1.195 251 S HN 0.463 nan 8.310 nan 0.000 0.506 252 F N -2.792 117.168 119.950 0.017 0.000 2.638 252 F HA 0.454 4.981 4.527 0.001 0.000 0.308 252 F C -2.164 173.642 175.800 0.010 0.000 1.011 252 F CA -0.996 57.003 58.000 -0.002 0.000 0.999 252 F CB -0.043 38.950 39.000 -0.011 0.000 1.263 252 F HN 0.488 nan 8.300 nan 0.000 0.518 253 E N 3.206 123.388 120.200 -0.031 0.000 2.073 253 E HA 0.336 4.686 4.350 0.001 0.000 0.269 253 E C -0.645 175.972 176.600 0.030 0.000 0.917 253 E CA -0.968 55.374 56.400 -0.096 0.000 0.757 253 E CB 1.605 31.271 29.700 -0.057 0.000 1.111 253 E HN 0.597 nan 8.360 nan 0.000 0.410 254 K N 1.675 122.100 120.400 0.041 0.000 2.518 254 K HA 0.169 4.489 4.320 0.001 0.000 0.276 254 K C -0.393 176.257 176.600 0.082 0.000 0.974 254 K CA -0.029 56.337 56.287 0.132 0.000 0.986 254 K CB 0.419 33.000 32.500 0.134 0.000 0.901 254 K HN 0.583 nan 8.250 nan 0.000 0.497 255 A N 4.600 127.486 122.820 0.111 0.000 2.309 255 A HA 0.164 4.485 4.320 0.001 0.000 0.290 255 A C -0.549 177.104 177.584 0.117 0.000 1.206 255 A CA -0.408 51.708 52.037 0.132 0.000 0.850 255 A CB 0.201 19.298 19.000 0.161 0.000 1.118 255 A HN 0.729 nan 8.150 nan 0.000 0.523 256 K N 2.248 122.683 120.400 0.058 0.000 2.489 256 K HA 0.078 4.399 4.320 0.001 0.000 0.278 256 K C -0.187 176.419 176.600 0.009 0.000 1.000 256 K CA 0.489 56.731 56.287 -0.075 0.000 1.012 256 K CB 0.502 32.866 32.500 -0.228 0.000 0.903 256 K HN 0.741 nan 8.250 nan 0.000 0.485 257 E N 0.735 120.860 120.200 -0.126 0.000 2.277 257 E HA 0.019 4.370 4.350 0.001 0.000 0.274 257 E C 0.815 177.328 176.600 -0.145 0.000 1.022 257 E CA -0.047 56.361 56.400 0.014 0.000 0.853 257 E CB 1.570 31.380 29.700 0.183 0.000 1.086 257 E HN 0.497 nan 8.360 nan 0.000 0.397 258 S N 3.538 119.334 115.700 0.160 0.000 2.399 258 S HA -0.215 4.255 4.470 0.001 0.000 0.235 258 S C 1.561 176.157 174.600 -0.008 0.000 1.063 258 S CA 2.130 60.404 58.200 0.124 0.000 1.070 258 S CB -0.260 63.128 63.200 0.313 0.000 0.904 258 S HN 0.792 nan 8.310 nan 0.000 0.456 259 W N 1.183 122.497 121.300 0.023 0.000 2.388 259 W HA -0.007 4.653 4.660 0.001 0.000 0.294 259 W C 1.568 178.068 176.519 -0.033 0.000 1.212 259 W CA 1.027 58.366 57.345 -0.009 0.000 1.271 259 W CB -1.222 28.236 29.460 -0.002 0.000 1.126 259 W HN 0.406 nan 8.180 nan 0.000 0.535 260 E N 1.009 120.510 120.200 -1.166 0.000 2.160 260 E HA -0.140 4.211 4.350 0.001 0.000 0.195 260 E C 1.027 177.330 176.600 -0.495 0.000 0.991 260 E CA 1.321 57.075 56.400 -1.076 0.000 0.810 260 E CB -0.243 28.778 29.700 -1.132 0.000 0.742 260 E HN 0.379 nan 8.360 nan 0.000 0.466 261 M N 1.557 120.919 119.600 -0.396 0.000 2.336 261 M HA 0.318 4.799 4.480 0.001 0.000 0.342 261 M C -0.274 175.908 176.300 -0.196 0.000 1.128 261 M CA -1.209 53.916 55.300 -0.291 0.000 1.016 261 M CB 1.271 33.654 32.600 -0.362 0.000 1.665 261 M HN -0.230 nan 8.290 nan 0.000 0.445 262 N N 1.400 120.011 118.700 -0.149 0.000 2.322 262 N HA 0.270 5.011 4.740 0.001 0.000 0.270 262 N C 0.279 175.728 175.510 -0.102 0.000 1.286 262 N CA -0.325 52.657 53.050 -0.113 0.000 0.948 262 N CB 0.086 38.523 38.487 -0.082 0.000 1.164 262 N HN 0.702 nan 8.380 nan 0.000 0.551 263 S N -0.346 115.293 115.700 -0.102 0.000 2.389 263 S HA -0.253 4.217 4.470 0.001 0.000 0.229 263 S C 1.439 176.126 174.600 0.146 0.000 1.048 263 S CA 1.668 59.852 58.200 -0.027 0.000 1.117 263 S CB -0.704 62.476 63.200 -0.034 0.000 1.020 263 S HN 0.649 nan 8.310 nan 0.000 0.430 264 E N 0.839 121.085 120.200 0.076 0.000 2.058 264 E HA -0.201 4.150 4.350 0.001 0.000 0.194 264 E C 2.276 178.876 176.600 0.001 0.000 0.997 264 E CA 1.243 57.675 56.400 0.053 0.000 0.801 264 E CB -0.269 29.441 29.700 0.018 0.000 0.746 264 E HN 0.605 nan 8.360 nan 0.000 0.450 265 E N 0.941 121.109 120.200 -0.054 0.000 2.070 265 E HA -0.223 4.127 4.350 0.001 0.000 0.197 265 E C 2.070 178.571 176.600 -0.166 0.000 1.004 265 E CA 1.117 57.444 56.400 -0.123 0.000 0.805 265 E CB -0.121 29.474 29.700 -0.175 0.000 0.744 265 E HN 0.185 nan 8.360 nan 0.000 0.451 266 K N 0.524 120.839 120.400 -0.140 0.000 2.103 266 K HA -0.165 4.155 4.320 0.001 0.000 0.207 266 K C 2.262 178.846 176.600 -0.027 0.000 1.048 266 K CA 1.069 57.263 56.287 -0.154 0.000 0.930 266 K CB -0.211 32.304 32.500 0.026 0.000 0.716 266 K HN 0.119 nan 8.250 nan 0.000 0.444 267 L N 1.059 122.305 121.223 0.040 0.000 2.056 267 L HA -0.176 4.165 4.340 0.001 0.000 0.207 267 L C 2.315 179.188 176.870 0.006 0.000 1.078 267 L CA 1.334 56.192 54.840 0.030 0.000 0.749 267 L CB -0.344 41.729 42.059 0.023 0.000 0.901 267 L HN 0.197 nan 8.230 nan 0.000 0.433 268 E N -0.354 119.831 120.200 -0.025 0.000 2.017 268 E HA -0.293 4.058 4.350 0.001 0.000 0.193 268 E C 2.202 178.788 176.600 -0.023 0.000 0.997 268 E CA 1.250 57.632 56.400 -0.030 0.000 0.804 268 E CB -0.163 29.505 29.700 -0.053 0.000 0.757 268 E HN 0.324 nan 8.360 nan 0.000 0.448 269 Q N 0.783 120.528 119.800 -0.092 0.000 2.135 269 Q HA -0.123 4.217 4.340 0.001 0.000 0.204 269 Q C 2.207 178.310 176.000 0.172 0.000 0.981 269 Q CA 1.423 57.176 55.803 -0.084 0.000 0.856 269 Q CB -0.209 28.235 28.738 -0.490 0.000 0.902 269 Q HN 0.029 nan 8.270 nan 0.000 0.425 270 S N -0.952 114.858 115.700 0.183 0.000 2.400 270 S HA -0.171 4.300 4.470 0.001 0.000 0.232 270 S C 1.777 176.498 174.600 0.201 0.000 1.025 270 S CA 1.521 59.914 58.200 0.323 0.000 0.993 270 S CB -0.372 62.962 63.200 0.224 0.000 0.808 270 S HN 0.520 nan 8.310 nan 0.000 0.478 271 T N 2.325 116.949 114.554 0.116 0.000 2.698 271 T HA 0.073 4.423 4.350 0.001 0.000 0.260 271 T C 1.750 176.500 174.700 0.083 0.000 1.044 271 T CA 1.132 63.279 62.100 0.078 0.000 1.149 271 T CB -0.395 68.496 68.868 0.038 0.000 0.864 271 T HN 0.308 nan 8.240 nan 0.000 0.419 272 I N 1.008 121.622 120.570 0.074 0.000 2.143 272 I HA -0.232 3.939 4.170 0.001 0.000 0.245 272 I C 2.467 178.628 176.117 0.074 0.000 1.068 272 I CA 1.177 62.513 61.300 0.060 0.000 1.326 272 I CB -0.654 37.380 38.000 0.056 0.000 1.028 272 I HN 0.101 nan 8.210 nan 0.000 0.412 273 V N 0.818 120.817 119.914 0.142 0.000 2.261 273 V HA -0.326 3.795 4.120 0.001 0.000 0.246 273 V C 2.578 178.699 176.094 0.047 0.000 1.047 273 V CA 2.285 64.650 62.300 0.108 0.000 1.015 273 V CB -0.627 31.294 31.823 0.163 0.000 0.642 273 V HN 0.416 nan 8.190 nan 0.000 0.446 274 K N 0.218 120.688 120.400 0.118 0.000 2.074 274 K HA -0.259 4.061 4.320 0.001 0.000 0.209 274 K C 2.244 178.914 176.600 0.117 0.000 1.048 274 K CA 2.198 58.601 56.287 0.193 0.000 0.926 274 K CB -0.347 32.283 32.500 0.218 0.000 0.713 274 K HN 0.582 nan 8.250 nan 0.000 0.444 275 E N 1.441 121.677 120.200 0.059 0.000 2.070 275 E HA -0.275 4.075 4.350 0.001 0.000 0.197 275 E C 1.938 178.513 176.600 -0.042 0.000 1.004 275 E CA 1.979 58.391 56.400 0.019 0.000 0.805 275 E CB -0.606 nan 29.700 nan 0.000 0.744 275 E HN 0.548 nan 8.360 nan 0.000 0.451 276 R N -0.703 119.738 120.500 -0.098 0.000 2.070 276 R HA -0.021 4.320 4.340 0.001 0.000 0.233 276 R C 2.946 179.097 176.300 -0.248 0.000 1.137 276 R CA 1.066 57.023 56.100 -0.240 0.000 0.945 276 R CB -0.770 29.393 30.300 -0.229 0.000 0.845 276 R HN 0.457 nan 8.270 nan 0.000 0.430 277 G N 0.396 109.034 108.800 -0.269 0.000 2.507 277 G HA2 -0.307 3.653 3.960 0.001 0.000 0.221 277 G HA3 -0.307 3.653 3.960 0.001 0.000 0.221 277 G C 1.325 176.136 174.900 -0.148 0.000 1.119 277 G CA 1.585 46.337 45.100 -0.579 0.000 0.751 277 G HN 0.286 nan 8.290 nan 0.000 0.574 278 T N 0.542 115.136 114.554 0.067 0.000 2.701 278 T HA -0.085 4.265 4.350 0.001 0.000 0.263 278 T C 2.580 177.378 174.700 0.164 0.000 1.040 278 T CA 1.222 63.445 62.100 0.205 0.000 1.147 278 T CB -0.306 68.648 68.868 0.142 0.000 0.865 278 T HN 0.084 nan 8.240 nan 0.000 0.426 279 V N 0.500 120.426 119.914 0.021 0.000 2.220 279 V HA -0.235 3.885 4.120 0.001 0.000 0.246 279 V C 2.043 178.173 176.094 0.060 0.000 1.049 279 V CA 1.769 64.058 62.300 -0.018 0.000 1.003 279 V CB -1.022 30.698 31.823 -0.172 0.000 0.634 279 V HN 0.578 nan 8.190 nan 0.000 0.444 280 Y N -1.176 119.124 120.300 0.001 0.000 2.173 280 Y HA -0.372 4.178 4.550 0.001 0.000 0.282 280 Y C 2.385 178.261 175.900 -0.040 0.000 1.192 280 Y CA 2.078 60.152 58.100 -0.043 0.000 1.176 280 Y CB -0.380 38.040 38.460 -0.066 0.000 0.969 280 Y HN 0.285 nan 8.280 nan 0.000 0.519 281 F N 0.980 121.005 119.950 0.124 0.000 2.098 281 F HA -0.145 4.383 4.527 0.001 0.000 0.294 281 F C 2.058 177.911 175.800 0.088 0.000 1.107 281 F CA 1.558 59.642 58.000 0.140 0.000 1.234 281 F CB -0.277 38.882 39.000 0.265 0.000 1.002 281 F HN -0.247 nan 8.300 nan 0.000 0.472 282 K N -0.023 120.534 120.400 0.261 0.000 2.519 282 K HA -0.194 4.126 4.320 0.001 0.000 0.196 282 K C 1.454 178.036 176.600 -0.029 0.000 1.041 282 K CA 1.226 57.593 56.287 0.134 0.000 0.954 282 K CB -0.192 32.410 32.500 0.171 0.000 0.774 282 K HN 0.415 nan 8.250 nan 0.000 0.480 283 E N -0.441 119.713 120.200 -0.077 0.000 2.481 283 E HA 0.015 4.365 4.350 0.001 0.000 0.198 283 E C 0.664 177.110 176.600 -0.256 0.000 1.027 283 E CA 0.328 56.666 56.400 -0.104 0.000 0.900 283 E CB 0.403 30.096 29.700 -0.013 0.000 0.993 283 E HN 0.327 nan 8.360 nan 0.000 0.482 284 G N 1.831 110.323 108.800 -0.514 0.000 2.179 284 G HA2 -0.329 3.631 3.960 0.001 0.000 0.260 284 G HA3 -0.329 3.631 3.960 0.001 0.000 0.260 284 G C 0.225 174.481 174.900 -1.073 0.000 0.977 284 G CA 0.456 45.010 45.100 -0.910 0.000 0.641 284 G HN 0.261 nan 8.290 nan 0.000 0.533 285 K N 0.850 120.860 120.400 -0.649 0.000 2.518 285 K HA 0.433 4.754 4.320 0.001 0.000 0.244 285 K C 1.064 177.450 176.600 -0.356 0.000 1.232 285 K CA -0.544 55.472 56.287 -0.452 0.000 1.189 285 K CB -0.168 32.146 32.500 -0.311 0.000 1.737 285 K HN 0.512 nan 8.250 nan 0.000 0.333 286 Y N 0.979 121.211 120.300 -0.114 0.000 2.165 286 Y HA -0.305 4.246 4.550 0.001 0.000 0.286 286 Y C 1.975 177.843 175.900 -0.052 0.000 1.155 286 Y CA 1.025 59.098 58.100 -0.044 0.000 1.164 286 Y CB -0.110 38.309 38.460 -0.067 0.000 0.978 286 Y HN 0.275 nan 8.280 nan 0.000 0.513 287 K N 0.298 120.715 120.400 0.027 0.000 2.026 287 K HA -0.215 4.105 4.320 0.001 0.000 0.208 287 K C 1.985 178.532 176.600 -0.089 0.000 1.048 287 K CA 1.781 58.048 56.287 -0.033 0.000 0.929 287 K CB -0.301 32.164 32.500 -0.057 0.000 0.713 287 K HN 0.478 nan 8.250 nan 0.000 0.439 288 Q N 0.137 119.821 119.800 -0.194 0.000 2.224 288 Q HA -0.055 4.286 4.340 0.001 0.000 0.203 288 Q C 2.087 177.976 176.000 -0.185 0.000 0.970 288 Q CA 1.054 56.666 55.803 -0.319 0.000 0.865 288 Q CB -0.085 28.203 28.738 -0.749 0.000 0.922 288 Q HN 0.314 nan 8.270 nan 0.000 0.445 289 A N 1.097 123.879 122.820 -0.063 0.000 1.930 289 A HA -0.121 4.200 4.320 0.001 0.000 0.217 289 A C 2.055 179.593 177.584 -0.076 0.000 1.175 289 A CA 0.797 52.834 52.037 -0.001 0.000 0.627 289 A CB -0.561 18.585 19.000 0.242 0.000 0.815 289 A HN 0.275 nan 8.150 nan 0.000 0.443 290 L N -0.495 120.734 121.223 0.010 0.000 1.989 290 L HA -0.211 4.130 4.340 0.001 0.000 0.211 290 L C 2.540 179.400 176.870 -0.016 0.000 1.071 290 L CA 1.070 55.917 54.840 0.013 0.000 0.749 290 L CB -0.487 41.553 42.059 -0.031 0.000 0.890 290 L HN 0.329 nan 8.230 nan 0.000 0.431 291 L N -0.445 120.750 121.223 -0.047 0.000 2.064 291 L HA -0.295 4.046 4.340 0.001 0.000 0.216 291 L C 2.808 179.629 176.870 -0.081 0.000 1.077 291 L CA 1.883 56.690 54.840 -0.056 0.000 0.766 291 L CB -1.116 40.910 42.059 -0.055 0.000 0.890 291 L HN 0.481 nan 8.230 nan 0.000 0.435 292 Q N -0.979 118.753 119.800 -0.114 0.000 1.969 292 Q HA -0.168 4.172 4.340 0.001 0.000 0.198 292 Q C 2.173 178.088 176.000 -0.142 0.000 0.978 292 Q CA 1.595 57.295 55.803 -0.171 0.000 0.830 292 Q CB -0.816 27.758 28.738 -0.273 0.000 0.896 292 Q HN 0.536 nan 8.270 nan 0.000 0.431 293 Y N 1.239 121.531 120.300 -0.013 0.000 2.315 293 Y HA -0.222 4.329 4.550 0.001 0.000 0.288 293 Y C 2.460 178.320 175.900 -0.066 0.000 1.154 293 Y CA 0.773 58.852 58.100 -0.035 0.000 1.229 293 Y CB -0.012 38.437 38.460 -0.018 0.000 0.980 293 Y HN 0.141 nan 8.280 nan 0.000 0.540 294 K N 0.637 121.077 120.400 0.067 0.000 2.025 294 K HA -0.164 4.157 4.320 0.001 0.000 0.207 294 K C 1.912 178.434 176.600 -0.131 0.000 1.049 294 K CA 1.342 57.629 56.287 -0.001 0.000 0.933 294 K CB -0.156 32.342 32.500 -0.003 0.000 0.714 294 K HN 0.244 nan 8.250 nan 0.000 0.438 295 K N 0.720 120.958 120.400 -0.269 0.000 2.144 295 K HA -0.205 4.115 4.320 0.001 0.000 0.209 295 K C 2.046 178.254 176.600 -0.652 0.000 1.047 295 K CA 1.540 57.441 56.287 -0.643 0.000 0.927 295 K CB -0.321 31.645 32.500 -0.891 0.000 0.716 295 K HN 0.183 nan 8.250 nan 0.000 0.454 296 I N 0.764 121.180 120.570 -0.257 0.000 2.133 296 I HA -0.262 3.909 4.170 0.001 0.000 0.238 296 I C 2.479 178.609 176.117 0.020 0.000 1.074 296 I CA 1.243 62.544 61.300 0.001 0.000 1.342 296 I CB -0.649 37.395 38.000 0.074 0.000 1.053 296 I HN 0.042 nan 8.210 nan 0.000 0.404 297 V N -1.851 118.042 119.914 -0.036 0.000 2.469 297 V HA -0.272 3.849 4.120 0.001 0.000 0.251 297 V C 2.377 178.498 176.094 0.045 0.000 1.064 297 V CA 2.222 64.507 62.300 -0.024 0.000 1.066 297 V CB -0.862 30.962 31.823 0.001 0.000 0.667 297 V HN 0.420 nan 8.190 nan 0.000 0.461 298 S N -0.667 115.033 115.700 0.001 0.000 2.406 298 S HA -0.181 4.290 4.470 0.001 0.000 0.211 298 S C 1.626 176.349 174.600 0.205 0.000 1.045 298 S CA 1.648 59.873 58.200 0.042 0.000 1.058 298 S CB -0.722 62.402 63.200 -0.126 0.000 1.044 298 S HN 0.773 nan 8.310 nan 0.000 0.413 299 W N 0.861 122.227 121.300 0.112 0.000 2.257 299 W HA -0.169 4.491 4.660 0.001 0.000 0.325 299 W C 1.952 178.563 176.519 0.153 0.000 1.296 299 W CA 0.757 58.171 57.345 0.116 0.000 1.297 299 W CB -1.546 27.966 29.460 0.086 0.000 1.131 299 W HN 0.351 nan 8.180 nan 0.000 0.492 300 L N -0.023 121.434 121.223 0.391 0.000 2.492 300 L HA -0.031 4.309 4.340 0.001 0.000 0.223 300 L C 2.205 179.227 176.870 0.253 0.000 1.132 300 L CA 1.222 56.256 54.840 0.323 0.000 0.850 300 L CB -1.469 40.718 42.059 0.213 0.000 0.966 300 L HN 0.096 nan 8.230 nan 0.000 0.454 301 E N -0.538 119.782 120.200 0.201 0.000 2.035 301 E HA -0.273 4.078 4.350 0.001 0.000 0.204 301 E C 1.742 178.342 176.600 -0.000 0.000 1.025 301 E CA 2.065 58.511 56.400 0.077 0.000 0.835 301 E CB -0.122 29.607 29.700 0.048 0.000 0.764 301 E HN 0.431 nan 8.360 nan 0.000 0.457 302 Y N 0.447 120.825 120.300 0.130 0.000 2.256 302 Y HA 0.024 4.574 4.550 0.001 0.000 0.267 302 Y C 0.710 176.666 175.900 0.094 0.000 1.069 302 Y CA 0.740 58.900 58.100 0.101 0.000 1.070 302 Y CB -0.814 37.696 38.460 0.084 0.000 1.020 302 Y HN 0.049 nan 8.280 nan 0.000 0.476 303 E N 1.302 121.654 120.200 0.254 0.000 3.666 303 E HA -0.191 4.160 4.350 0.001 0.000 0.292 303 E C 0.005 176.609 176.600 0.006 0.000 0.764 303 E CA 0.822 57.250 56.400 0.047 0.000 1.027 303 E CB -0.056 29.612 29.700 -0.053 0.000 0.873 303 E HN 0.356 nan 8.360 nan 0.000 0.551 304 S N 1.378 117.051 115.700 -0.045 0.000 2.937 304 S HA 0.084 4.554 4.470 0.001 0.000 0.252 304 S C 0.446 175.021 174.600 -0.043 0.000 1.022 304 S CA -0.023 58.211 58.200 0.056 0.000 1.079 304 S CB -0.187 63.083 63.200 0.116 0.000 1.035 304 S HN 0.480 nan 8.310 nan 0.000 0.594 305 S N 1.205 116.760 115.700 -0.242 0.000 3.033 305 S HA 0.379 4.850 4.470 0.001 0.000 0.258 305 S C -0.427 174.058 174.600 -0.191 0.000 1.207 305 S CA -0.531 57.565 58.200 -0.174 0.000 1.248 305 S CB -1.259 61.838 63.200 -0.173 0.000 0.932 305 S HN 0.333 nan 8.310 nan 0.000 0.472 306 F N 3.111 123.075 119.950 0.023 0.000 2.411 306 F HA 0.429 4.956 4.527 0.001 0.000 0.350 306 F C 1.188 176.996 175.800 0.013 0.000 1.114 306 F CA -1.194 56.815 58.000 0.016 0.000 1.135 306 F CB 1.110 40.121 39.000 0.018 0.000 1.120 306 F HN 0.324 nan 8.300 nan 0.000 0.495 307 S N 1.610 117.440 115.700 0.218 0.000 2.573 307 S HA -0.029 4.442 4.470 0.001 0.000 0.277 307 S C 1.206 175.870 174.600 0.106 0.000 1.346 307 S CA -0.454 57.818 58.200 0.120 0.000 1.034 307 S CB 0.438 63.690 63.200 0.086 0.000 0.879 307 S HN 0.729 nan 8.310 nan 0.000 0.528 308 N N 1.175 119.915 118.700 0.067 0.000 2.322 308 N HA -0.249 4.491 4.740 0.001 0.000 0.189 308 N C 1.578 177.103 175.510 0.023 0.000 1.012 308 N CA 2.035 55.111 53.050 0.044 0.000 0.880 308 N CB -0.226 38.279 38.487 0.030 0.000 0.967 308 N HN 0.868 nan 8.380 nan 0.000 0.439 309 E N -0.057 120.159 120.200 0.026 0.000 2.051 309 E HA -0.138 4.213 4.350 0.001 0.000 0.189 309 E C 1.349 177.939 176.600 -0.017 0.000 0.979 309 E CA 0.947 57.350 56.400 0.006 0.000 0.803 309 E CB -0.037 29.671 29.700 0.014 0.000 0.761 309 E HN 0.556 nan 8.360 nan 0.000 0.451 310 E N 0.391 120.595 120.200 0.006 0.000 2.216 310 E HA -0.077 4.273 4.350 0.001 0.000 0.192 310 E C 2.027 178.465 176.600 -0.270 0.000 0.988 310 E CA 0.520 56.878 56.400 -0.070 0.000 0.834 310 E CB -0.025 29.762 29.700 0.145 0.000 0.772 310 E HN 0.303 nan 8.360 nan 0.000 0.479 311 A N 2.395 125.157 122.820 -0.096 0.000 1.892 311 A HA -0.305 4.016 4.320 0.001 0.000 0.218 311 A C 2.255 179.739 177.584 -0.167 0.000 1.188 311 A CA 2.099 54.071 52.037 -0.108 0.000 0.631 311 A CB -0.612 18.407 19.000 0.031 0.000 0.822 311 A HN 0.387 nan 8.150 nan 0.000 0.447 312 Q N -1.182 118.552 119.800 -0.110 0.000 2.354 312 Q HA 0.053 4.394 4.340 0.001 0.000 0.203 312 Q C 1.947 177.876 176.000 -0.118 0.000 0.933 312 Q CA 1.061 56.808 55.803 -0.093 0.000 0.901 312 Q CB -0.239 28.469 28.738 -0.050 0.000 1.007 312 Q HN 0.642 nan 8.270 nan 0.000 0.495 313 K N 1.223 121.539 120.400 -0.140 0.000 2.026 313 K HA -0.117 4.204 4.320 0.001 0.000 0.208 313 K C 2.123 178.616 176.600 -0.178 0.000 1.048 313 K CA 1.389 57.598 56.287 -0.130 0.000 0.929 313 K CB -0.260 32.170 32.500 -0.117 0.000 0.713 313 K HN 0.266 nan 8.250 nan 0.000 0.439 314 A N 1.042 123.672 122.820 -0.316 0.000 1.933 314 A HA -0.222 4.098 4.320 0.001 0.000 0.218 314 A C 2.083 179.537 177.584 -0.216 0.000 1.175 314 A CA 1.579 53.401 52.037 -0.358 0.000 0.628 314 A CB -0.606 17.916 19.000 -0.798 0.000 0.814 314 A HN 0.556 nan 8.150 nan 0.000 0.444 315 Q N -0.530 119.160 119.800 -0.183 0.000 2.124 315 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 315 Q C 2.183 178.133 176.000 -0.084 0.000 0.977 315 Q CA 1.436 57.176 55.803 -0.104 0.000 0.850 315 Q CB -0.305 28.390 28.738 -0.072 0.000 0.901 315 Q HN 0.632 nan 8.270 nan 0.000 0.429 316 A N 0.620 123.388 122.820 -0.086 0.000 1.902 316 A HA -0.176 4.144 4.320 0.001 0.000 0.217 316 A C 1.944 179.483 177.584 -0.074 0.000 1.181 316 A CA 1.053 53.050 52.037 -0.067 0.000 0.623 316 A CB -0.641 18.323 19.000 -0.060 0.000 0.818 316 A HN 0.415 nan 8.150 nan 0.000 0.443 317 L N -0.251 120.924 121.223 -0.080 0.000 2.012 317 L HA -0.138 4.203 4.340 0.001 0.000 0.210 317 L C 2.523 179.336 176.870 -0.097 0.000 1.073 317 L CA 1.914 56.714 54.840 -0.067 0.000 0.748 317 L CB -0.974 41.056 42.059 -0.048 0.000 0.891 317 L HN 0.382 nan 8.230 nan 0.000 0.431 318 R N -1.307 119.122 120.500 -0.118 0.000 2.088 318 R HA -0.229 4.112 4.340 0.001 0.000 0.232 318 R C 2.172 178.329 176.300 -0.238 0.000 1.136 318 R CA 1.876 57.856 56.100 -0.200 0.000 0.926 318 R CB -0.831 29.381 30.300 -0.146 0.000 0.837 318 R HN 0.247 nan 8.270 nan 0.000 0.429 319 L N 0.780 121.935 121.223 -0.114 0.000 1.997 319 L HA -0.266 4.075 4.340 0.001 0.000 0.216 319 L C 2.250 179.068 176.870 -0.087 0.000 1.074 319 L CA 2.351 57.160 54.840 -0.051 0.000 0.763 319 L CB -0.816 41.227 42.059 -0.027 0.000 0.890 319 L HN 0.270 nan 8.230 nan 0.000 0.434 320 A N -1.521 121.231 122.820 -0.112 0.000 1.873 320 A HA -0.277 4.043 4.320 0.001 0.000 0.218 320 A C 2.390 179.839 177.584 -0.225 0.000 1.193 320 A CA 2.433 54.382 52.037 -0.148 0.000 0.629 320 A CB -1.259 17.667 19.000 -0.123 0.000 0.826 320 A HN 0.579 nan 8.150 nan 0.000 0.447 321 S N -0.984 114.583 115.700 -0.221 0.000 2.365 321 S HA -0.243 4.228 4.470 0.001 0.000 0.221 321 S C 1.773 176.258 174.600 -0.193 0.000 1.037 321 S CA 1.798 59.848 58.200 -0.249 0.000 1.060 321 S CB -0.705 62.371 63.200 -0.207 0.000 0.974 321 S HN 0.800 nan 8.310 nan 0.000 0.427 322 H N 0.232 119.250 119.070 -0.088 0.000 2.353 322 H HA -0.082 4.475 4.556 0.001 0.000 0.298 322 H C 2.082 177.354 175.328 -0.093 0.000 1.103 322 H CA 1.131 57.142 56.048 -0.062 0.000 1.293 322 H CB -0.092 29.647 29.762 -0.038 0.000 1.372 322 H HN 0.136 nan 8.280 nan 0.000 0.501 323 L N 1.034 122.251 121.223 -0.010 0.000 2.012 323 L HA -0.194 4.147 4.340 0.001 0.000 0.210 323 L C 1.768 178.540 176.870 -0.163 0.000 1.073 323 L CA 1.682 56.477 54.840 -0.075 0.000 0.748 323 L CB -1.215 40.782 42.059 -0.103 0.000 0.891 323 L HN 0.406 nan 8.230 nan 0.000 0.431 324 N N -0.795 117.707 118.700 -0.330 0.000 2.104 324 N HA -0.202 4.538 4.740 0.001 0.000 0.190 324 N C 1.754 177.086 175.510 -0.298 0.000 1.024 324 N CA 0.554 53.283 53.050 -0.534 0.000 0.853 324 N CB 0.045 37.766 38.487 -1.277 0.000 1.008 324 N HN 0.157 nan 8.380 nan 0.000 0.424 325 L N 1.383 122.520 121.223 -0.143 0.000 1.989 325 L HA -0.165 4.176 4.340 0.001 0.000 0.211 325 L C 2.628 179.551 176.870 0.087 0.000 1.071 325 L CA 1.598 56.462 54.840 0.040 0.000 0.749 325 L CB -1.732 40.432 42.059 0.176 0.000 0.890 325 L HN 0.168 nan 8.230 nan 0.000 0.431 326 A N -0.777 122.109 122.820 0.110 0.000 1.958 326 A HA -0.316 4.005 4.320 0.001 0.000 0.221 326 A C 2.397 180.026 177.584 0.074 0.000 1.178 326 A CA 2.343 54.456 52.037 0.125 0.000 0.642 326 A CB -0.559 18.469 19.000 0.047 0.000 0.816 326 A HN 0.466 nan 8.150 nan 0.000 0.453 327 M N -0.917 118.676 119.600 -0.011 0.000 2.086 327 M HA -0.189 4.291 4.480 0.001 0.000 0.261 327 M C 2.270 178.609 176.300 0.065 0.000 1.067 327 M CA 2.103 57.389 55.300 -0.023 0.000 1.116 327 M CB -0.402 32.071 32.600 -0.212 0.000 1.348 327 M HN 0.562 nan 8.290 nan 0.000 0.407 328 C N -0.052 119.293 119.300 0.075 0.000 2.418 328 C HA -0.193 4.267 4.460 0.001 0.000 0.280 328 C C 2.304 177.240 174.990 -0.090 0.000 1.223 328 C CA 1.503 60.591 59.018 0.117 0.000 1.736 328 C CB -1.802 25.994 27.740 0.093 0.000 2.056 328 C HN 0.620 nan 8.230 nan 0.000 0.459 329 H N 0.433 119.502 119.070 -0.001 0.000 2.325 329 H HA -0.203 4.354 4.556 0.001 0.000 0.293 329 H C 2.079 177.291 175.328 -0.194 0.000 1.106 329 H CA 2.007 58.000 56.048 -0.092 0.000 1.247 329 H CB -0.367 29.349 29.762 -0.076 0.000 1.359 329 H HN 0.403 nan 8.280 nan 0.000 0.488 330 L N -0.034 121.188 121.223 -0.003 0.000 2.079 330 L HA -0.212 4.128 4.340 0.001 0.000 0.210 330 L C 2.421 179.226 176.870 -0.109 0.000 1.081 330 L CA 1.130 55.957 54.840 -0.023 0.000 0.752 330 L CB -0.220 41.905 42.059 0.110 0.000 0.896 330 L HN 0.160 nan 8.230 nan 0.000 0.433 331 K N 0.483 120.767 120.400 -0.192 0.000 2.002 331 K HA -0.087 4.233 4.320 0.001 0.000 0.209 331 K C 1.756 178.179 176.600 -0.296 0.000 1.048 331 K CA 1.307 57.361 56.287 -0.387 0.000 0.930 331 K CB -0.455 31.416 32.500 -1.049 0.000 0.714 331 K HN 0.156 nan 8.250 nan 0.000 0.438 332 L N 1.571 122.642 121.223 -0.252 0.000 2.700 332 L HA -0.079 4.261 4.340 0.001 0.000 0.240 332 L C 0.042 176.772 176.870 -0.233 0.000 1.162 332 L CA 0.342 55.087 54.840 -0.158 0.000 0.874 332 L CB -0.441 41.569 42.059 -0.082 0.000 1.001 332 L HN 0.346 nan 8.230 nan 0.000 0.447 333 Q N -1.990 117.568 119.800 -0.404 0.000 2.439 333 Q HA -0.236 4.104 4.340 0.001 0.000 0.247 333 Q C 0.587 176.033 176.000 -0.924 0.000 0.899 333 Q CA 1.102 56.468 55.803 -0.729 0.000 1.201 333 Q CB -2.004 26.592 28.738 -0.236 0.000 1.608 333 Q HN 0.575 nan 8.270 nan 0.000 0.563 334 A N 0.207 122.639 122.820 -0.647 0.000 3.094 334 A HA 0.518 4.839 4.320 0.001 0.000 0.288 334 A C 0.815 178.161 177.584 -0.397 0.000 1.519 334 A CA -0.519 51.295 52.037 -0.372 0.000 1.227 334 A CB -0.945 18.011 19.000 -0.074 0.000 1.175 334 A HN 0.258 nan 8.150 nan 0.000 0.568 335 F N 0.186 120.129 119.950 -0.012 0.000 2.333 335 F HA -0.158 4.369 4.527 0.001 0.000 0.300 335 F C 2.483 178.243 175.800 -0.066 0.000 1.083 335 F CA 1.534 59.515 58.000 -0.032 0.000 1.395 335 F CB -0.130 38.858 39.000 -0.021 0.000 1.056 335 F HN 0.433 nan 8.300 nan 0.000 0.529 336 S N 0.074 115.800 115.700 0.044 0.000 2.357 336 S HA -0.099 4.372 4.470 0.001 0.000 0.221 336 S C 2.388 176.921 174.600 -0.112 0.000 1.031 336 S CA 0.962 59.155 58.200 -0.013 0.000 0.982 336 S CB -0.519 62.666 63.200 -0.025 0.000 0.853 336 S HN 0.367 nan 8.310 nan 0.000 0.458 337 A N 1.551 124.229 122.820 -0.236 0.000 1.930 337 A HA 0.138 4.459 4.320 0.001 0.000 0.217 337 A C 2.315 179.637 177.584 -0.437 0.000 1.175 337 A CA 1.655 53.400 52.037 -0.486 0.000 0.627 337 A CB -1.057 17.363 19.000 -0.967 0.000 0.815 337 A HN 0.497 nan 8.150 nan 0.000 0.443 338 A N 0.261 122.940 122.820 -0.235 0.000 1.873 338 A HA -0.169 4.151 4.320 0.001 0.000 0.218 338 A C 2.103 179.650 177.584 -0.061 0.000 1.193 338 A CA 1.727 53.743 52.037 -0.036 0.000 0.629 338 A CB -0.708 18.329 19.000 0.062 0.000 0.826 338 A HN 0.503 nan 8.150 nan 0.000 0.447 339 I N -0.729 119.795 120.570 -0.077 0.000 2.361 339 I HA -0.241 3.929 4.170 0.001 0.000 0.251 339 I C 2.483 178.540 176.117 -0.100 0.000 1.133 339 I CA 1.497 62.733 61.300 -0.106 0.000 1.413 339 I CB -0.334 37.617 38.000 -0.082 0.000 1.073 339 I HN 0.443 nan 8.210 nan 0.000 0.424 340 E N 0.136 120.268 120.200 -0.113 0.000 2.208 340 E HA -0.128 4.223 4.350 0.001 0.000 0.193 340 E C 2.225 178.738 176.600 -0.145 0.000 0.988 340 E CA 0.879 57.206 56.400 -0.120 0.000 0.828 340 E CB 0.155 29.778 29.700 -0.128 0.000 0.763 340 E HN 0.364 nan 8.360 nan 0.000 0.478 341 S N -0.323 115.304 115.700 -0.122 0.000 2.446 341 S HA -0.081 4.390 4.470 0.001 0.000 0.225 341 S C 1.953 176.493 174.600 -0.099 0.000 1.016 341 S CA 0.212 58.350 58.200 -0.104 0.000 0.943 341 S CB 0.035 63.259 63.200 0.040 0.000 0.786 341 S HN 0.384 nan 8.310 nan 0.000 0.508 342 C N 2.132 121.385 119.300 -0.078 0.000 2.446 342 C HA -0.010 4.450 4.460 0.001 0.000 0.277 342 C C 2.397 177.339 174.990 -0.079 0.000 1.275 342 C CA 0.494 59.472 59.018 -0.066 0.000 1.727 342 C CB -1.651 26.039 27.740 -0.083 0.000 2.010 342 C HN 0.655 nan 8.230 nan 0.000 0.486 343 N N 0.625 119.265 118.700 -0.100 0.000 2.084 343 N HA -0.137 4.604 4.740 0.001 0.000 0.190 343 N C 1.762 177.200 175.510 -0.120 0.000 1.030 343 N CA 0.916 53.911 53.050 -0.091 0.000 0.849 343 N CB -0.080 38.356 38.487 -0.084 0.000 1.012 343 N HN 0.419 nan 8.380 nan 0.000 0.423 344 K N 1.089 121.353 120.400 -0.225 0.000 2.103 344 K HA -0.084 4.236 4.320 0.001 0.000 0.207 344 K C 1.965 178.471 176.600 -0.158 0.000 1.048 344 K CA 0.952 57.028 56.287 -0.353 0.000 0.930 344 K CB -0.399 31.508 32.500 -0.989 0.000 0.716 344 K HN 0.205 nan 8.250 nan 0.000 0.444 345 A N 1.312 124.084 122.820 -0.081 0.000 1.854 345 A HA -0.054 4.267 4.320 0.001 0.000 0.214 345 A C 2.226 179.826 177.584 0.027 0.000 1.192 345 A CA 0.910 52.984 52.037 0.062 0.000 0.611 345 A CB -0.630 18.403 19.000 0.055 0.000 0.832 345 A HN 0.197 nan 8.150 nan 0.000 0.442 346 L N -0.185 121.036 121.223 -0.004 0.000 2.450 346 L HA -0.153 4.187 4.340 0.001 0.000 0.224 346 L C 1.906 178.778 176.870 0.004 0.000 1.149 346 L CA 0.927 55.769 54.840 0.002 0.000 0.816 346 L CB -0.564 41.490 42.059 -0.008 0.000 0.932 346 L HN 0.492 nan 8.230 nan 0.000 0.449 347 E N -0.123 120.076 120.200 -0.002 0.000 2.511 347 E HA -0.035 4.316 4.350 0.001 0.000 0.196 347 E C 1.729 178.339 176.600 0.018 0.000 1.066 347 E CA 0.415 56.816 56.400 0.002 0.000 0.871 347 E CB 0.262 29.956 29.700 -0.009 0.000 0.863 347 E HN 0.550 nan 8.360 nan 0.000 0.520 348 L N -0.556 120.684 121.223 0.028 0.000 2.749 348 L HA 0.165 4.506 4.340 0.001 0.000 0.242 348 L C 1.535 178.419 176.870 0.023 0.000 1.103 348 L CA 0.204 55.062 54.840 0.030 0.000 0.906 348 L CB 0.689 42.776 42.059 0.047 0.000 1.228 348 L HN -0.011 nan 8.230 nan 0.000 0.517 349 D N -0.656 119.759 120.400 0.025 0.000 2.335 349 D HA -0.041 4.599 4.640 0.001 0.000 0.284 349 D C 1.405 177.726 176.300 0.036 0.000 1.096 349 D CA 1.211 55.228 54.000 0.030 0.000 0.844 349 D CB 0.735 41.555 40.800 0.033 0.000 1.454 349 D HN 0.068 nan 8.370 nan 0.000 0.526 350 S N 0.353 116.070 115.700 0.029 0.000 2.998 350 S HA -0.293 4.178 4.470 0.001 0.000 0.358 350 S C 0.892 175.520 174.600 0.047 0.000 1.206 350 S CA 1.720 59.937 58.200 0.029 0.000 1.011 350 S CB -1.360 61.852 63.200 0.020 0.000 0.963 350 S HN 0.329 nan 8.310 nan 0.000 0.642 351 N N 0.569 119.311 118.700 0.070 0.000 2.149 351 N HA 0.156 4.897 4.740 0.001 0.000 0.229 351 N C -0.206 175.416 175.510 0.187 0.000 1.284 351 N CA 0.044 53.165 53.050 0.117 0.000 0.864 351 N CB -0.157 38.386 38.487 0.093 0.000 1.169 351 N HN 0.555 nan 8.380 nan 0.000 0.478 352 N N 2.543 121.313 118.700 0.117 0.000 2.131 352 N HA -0.152 4.589 4.740 0.001 0.000 0.276 352 N C 1.016 176.554 175.510 0.047 0.000 1.295 352 N CA 0.707 53.805 53.050 0.080 0.000 0.818 352 N CB 0.783 39.290 38.487 0.033 0.000 1.049 352 N HN 0.314 nan 8.380 nan 0.000 0.484 353 E N 3.839 123.978 120.200 -0.102 0.000 2.047 353 E HA -0.182 4.168 4.350 0.001 0.000 0.191 353 E C 1.185 177.721 176.600 -0.106 0.000 0.987 353 E CA 1.158 57.347 56.400 -0.353 0.000 0.799 353 E CB 0.225 29.412 29.700 -0.855 0.000 0.752 353 E HN 0.607 nan 8.360 nan 0.000 0.449 354 K N -0.401 119.943 120.400 -0.093 0.000 2.025 354 K HA -0.074 4.246 4.320 0.001 0.000 0.207 354 K C 2.176 178.805 176.600 0.048 0.000 1.049 354 K CA 1.090 57.362 56.287 -0.025 0.000 0.933 354 K CB -0.299 32.159 32.500 -0.069 0.000 0.714 354 K HN 0.177 nan 8.250 nan 0.000 0.438 355 G N 1.591 110.400 108.800 0.015 0.000 2.433 355 G HA2 -0.247 3.714 3.960 0.001 0.000 0.216 355 G HA3 -0.247 3.714 3.960 0.001 0.000 0.216 355 G C 1.407 176.312 174.900 0.009 0.000 1.186 355 G CA 0.468 45.574 45.100 0.009 0.000 0.779 355 G HN 0.069 nan 8.290 nan 0.000 0.543 356 L N -0.444 120.795 121.223 0.028 0.000 2.079 356 L HA 0.064 4.404 4.340 0.001 0.000 0.210 356 L C 2.448 179.306 176.870 -0.020 0.000 1.081 356 L CA 1.296 56.139 54.840 0.006 0.000 0.752 356 L CB -0.762 41.335 42.059 0.064 0.000 0.896 356 L HN 0.264 nan 8.230 nan 0.000 0.433 357 F N 0.094 120.013 119.950 -0.051 0.000 2.039 357 F HA -0.193 4.334 4.527 0.001 0.000 0.294 357 F C 2.638 178.425 175.800 -0.022 0.000 1.130 357 F CA 1.454 59.459 58.000 0.008 0.000 1.189 357 F CB -0.228 38.794 39.000 0.037 0.000 0.983 357 F HN -0.089 nan 8.300 nan 0.000 0.471 358 R N -0.222 120.423 120.500 0.242 0.000 2.154 358 R HA -0.229 4.111 4.340 0.001 0.000 0.248 358 R C 2.337 178.607 176.300 -0.050 0.000 1.155 358 R CA 1.658 57.834 56.100 0.128 0.000 0.979 358 R CB -0.445 29.912 30.300 0.093 0.000 0.869 358 R HN 0.297 nan 8.270 nan 0.000 0.452 359 R N -0.034 120.369 120.500 -0.161 0.000 2.148 359 R HA -0.063 4.278 4.340 0.001 0.000 0.223 359 R C 2.153 178.134 176.300 -0.533 0.000 1.088 359 R CA 1.229 57.131 56.100 -0.330 0.000 0.985 359 R CB -0.143 29.971 30.300 -0.310 0.000 0.880 359 R HN 0.320 nan 8.270 nan 0.000 0.451 360 G N 0.264 108.710 108.800 -0.589 0.000 2.421 360 G HA2 -0.174 3.786 3.960 0.001 0.000 0.217 360 G HA3 -0.174 3.786 3.960 0.001 0.000 0.217 360 G C 1.120 175.686 174.900 -0.558 0.000 1.143 360 G CA 0.137 44.657 45.100 -0.968 0.000 0.784 360 G HN 0.231 nan 8.290 nan 0.000 0.541 361 E N 0.963 121.044 120.200 -0.198 0.000 2.106 361 E HA -0.006 4.344 4.350 0.001 0.000 0.192 361 E C 2.863 179.458 176.600 -0.008 0.000 0.984 361 E CA 0.947 57.399 56.400 0.088 0.000 0.806 361 E CB -0.375 29.435 29.700 0.184 0.000 0.750 361 E HN 0.357 nan 8.360 nan 0.000 0.458 362 A N 0.571 123.354 122.820 -0.062 0.000 1.898 362 A HA -0.170 4.150 4.320 0.001 0.000 0.216 362 A C 1.897 179.409 177.584 -0.120 0.000 1.181 362 A CA 1.467 53.489 52.037 -0.026 0.000 0.620 362 A CB -0.837 18.170 19.000 0.012 0.000 0.819 362 A HN 0.328 nan 8.150 nan 0.000 0.442 363 H N -1.495 117.487 119.070 -0.146 0.000 2.353 363 H HA -0.106 4.451 4.556 0.001 0.000 0.300 363 H C 2.027 177.237 175.328 -0.198 0.000 1.090 363 H CA 1.191 57.135 56.048 -0.173 0.000 1.327 363 H CB -0.017 29.639 29.762 -0.177 0.000 1.383 363 H HN 0.403 nan 8.280 nan 0.000 0.508 364 L N 1.000 122.229 121.223 0.010 0.000 2.131 364 L HA -0.096 4.245 4.340 0.001 0.000 0.210 364 L C 2.370 179.180 176.870 -0.099 0.000 1.092 364 L CA 1.605 56.476 54.840 0.052 0.000 0.759 364 L CB -0.745 41.446 42.059 0.220 0.000 0.903 364 L HN 0.217 nan 8.230 nan 0.000 0.435 365 A N -0.797 121.853 122.820 -0.283 0.000 1.972 365 A HA -0.096 4.224 4.320 0.001 0.000 0.219 365 A C 1.793 179.058 177.584 -0.531 0.000 1.169 365 A CA 1.631 53.337 52.037 -0.553 0.000 0.635 365 A CB -0.931 17.278 19.000 -1.318 0.000 0.810 365 A HN 0.520 nan 8.150 nan 0.000 0.446 366 V N -3.515 116.130 119.914 -0.448 0.000 3.170 366 V HA 0.315 4.436 4.120 0.001 0.000 0.354 366 V C 0.158 176.054 176.094 -0.330 0.000 1.350 366 V CA 0.218 62.333 62.300 -0.307 0.000 1.244 366 V CB -1.829 29.882 31.823 -0.186 0.000 1.222 366 V HN 0.608 nan 8.190 nan 0.000 0.478 367 N N 0.561 118.985 118.700 -0.460 0.000 2.741 367 N HA -0.181 4.560 4.740 0.001 0.000 0.250 367 N C -0.376 174.519 175.510 -1.025 0.000 1.115 367 N CA 0.815 53.279 53.050 -0.976 0.000 0.724 367 N CB -0.706 37.372 38.487 -0.683 0.000 1.090 367 N HN 0.640 nan 8.380 nan 0.000 0.558 368 D N 0.062 120.119 120.400 -0.573 0.000 2.896 368 D HA 0.140 4.781 4.640 0.001 0.000 0.240 368 D C 0.970 177.129 176.300 -0.235 0.000 1.193 368 D CA -0.130 53.642 54.000 -0.380 0.000 0.983 368 D CB -0.390 40.236 40.800 -0.289 0.000 1.074 368 D HN 0.317 nan 8.370 nan 0.000 0.496 369 F N 0.753 120.673 119.950 -0.049 0.000 2.043 369 F HA -0.276 4.252 4.527 0.001 0.000 0.297 369 F C 2.244 178.025 175.800 -0.032 0.000 1.121 369 F CA 0.800 58.788 58.000 -0.021 0.000 1.199 369 F CB -0.051 38.939 39.000 -0.017 0.000 0.968 369 F HN 0.104 nan 8.300 nan 0.000 0.478 370 E N 0.965 121.243 120.200 0.130 0.000 2.048 370 E HA -0.237 4.114 4.350 0.001 0.000 0.202 370 E C 2.151 178.738 176.600 -0.021 0.000 1.021 370 E CA 1.599 58.024 56.400 0.042 0.000 0.825 370 E CB -0.802 28.897 29.700 -0.001 0.000 0.756 370 E HN 0.342 nan 8.360 nan 0.000 0.454 371 L N 0.237 121.382 121.223 -0.131 0.000 2.081 371 L HA -0.276 4.065 4.340 0.001 0.000 0.212 371 L C 2.401 179.250 176.870 -0.035 0.000 1.080 371 L CA 1.230 55.943 54.840 -0.212 0.000 0.754 371 L CB -0.599 41.011 42.059 -0.748 0.000 0.893 371 L HN 0.193 nan 8.230 nan 0.000 0.433 372 A N 0.158 122.978 122.820 -0.001 0.000 1.845 372 A HA -0.273 4.048 4.320 0.001 0.000 0.215 372 A C 2.395 179.938 177.584 -0.068 0.000 1.195 372 A CA 1.905 53.906 52.037 -0.060 0.000 0.616 372 A CB -0.688 18.373 19.000 0.102 0.000 0.832 372 A HN 0.369 nan 8.150 nan 0.000 0.443 373 R N -0.291 120.266 120.500 0.095 0.000 2.134 373 R HA -0.241 4.099 4.340 0.001 0.000 0.248 373 R C 2.233 178.567 176.300 0.057 0.000 1.143 373 R CA 2.044 58.218 56.100 0.123 0.000 0.957 373 R CB -0.540 29.816 30.300 0.093 0.000 0.867 373 R HN 0.461 nan 8.270 nan 0.000 0.441 374 A N 0.859 123.683 122.820 0.006 0.000 1.883 374 A HA -0.206 4.114 4.320 0.001 0.000 0.217 374 A C 1.748 179.310 177.584 -0.037 0.000 1.186 374 A CA 2.001 54.033 52.037 -0.007 0.000 0.624 374 A CB -0.593 18.397 19.000 -0.016 0.000 0.822 374 A HN 0.460 nan 8.150 nan 0.000 0.444 375 D N -1.123 119.196 120.400 -0.135 0.000 2.144 375 D HA -0.050 4.590 4.640 0.001 0.000 0.200 375 D C 1.677 177.846 176.300 -0.218 0.000 0.978 375 D CA 0.947 54.809 54.000 -0.230 0.000 0.833 375 D CB -0.364 40.186 40.800 -0.416 0.000 0.961 375 D HN 0.595 nan 8.370 nan 0.000 0.470 376 F N 0.876 120.778 119.950 -0.079 0.000 2.163 376 F HA -0.072 4.456 4.527 0.001 0.000 0.297 376 F C 2.650 178.442 175.800 -0.013 0.000 1.094 376 F CA 0.416 58.354 58.000 -0.103 0.000 1.290 376 F CB -0.092 38.831 39.000 -0.128 0.000 1.017 376 F HN -0.107 nan 8.300 nan 0.000 0.483 377 Q N 1.381 121.286 119.800 0.175 0.000 2.181 377 Q HA -0.262 4.079 4.340 0.001 0.000 0.205 377 Q C 2.096 178.156 176.000 0.100 0.000 0.980 377 Q CA 1.579 57.452 55.803 0.116 0.000 0.862 377 Q CB -0.118 28.666 28.738 0.077 0.000 0.905 377 Q HN 0.398 nan 8.270 nan 0.000 0.429 378 K N -0.483 119.969 120.400 0.086 0.000 2.137 378 K HA -0.027 4.294 4.320 0.001 0.000 0.202 378 K C 1.979 178.668 176.600 0.147 0.000 1.052 378 K CA 0.736 57.075 56.287 0.087 0.000 0.961 378 K CB 0.242 32.775 32.500 0.055 0.000 0.741 378 K HN 0.071 nan 8.250 nan 0.000 0.452 379 V N 2.047 122.075 119.914 0.189 0.000 2.407 379 V HA -0.255 3.866 4.120 0.001 0.000 0.248 379 V C 2.320 178.616 176.094 0.335 0.000 1.055 379 V CA 1.167 63.653 62.300 0.310 0.000 1.049 379 V CB -0.328 31.706 31.823 0.351 0.000 0.662 379 V HN 0.341 nan 8.190 nan 0.000 0.455 380 L N -0.019 121.347 121.223 0.238 0.000 2.017 380 L HA -0.204 4.136 4.340 0.001 0.000 0.208 380 L C 2.580 179.531 176.870 0.136 0.000 1.073 380 L CA 2.259 57.211 54.840 0.187 0.000 0.745 380 L CB -1.540 40.600 42.059 0.134 0.000 0.894 380 L HN 0.531 nan 8.230 nan 0.000 0.432 381 Q N -0.564 119.298 119.800 0.103 0.000 2.096 381 Q HA -0.242 4.098 4.340 0.001 0.000 0.204 381 Q C 2.075 178.076 176.000 0.001 0.000 0.982 381 Q CA 1.681 57.513 55.803 0.049 0.000 0.850 381 Q CB 0.044 28.806 28.738 0.040 0.000 0.901 381 Q HN 0.338 nan 8.270 nan 0.000 0.422 382 L N -0.656 120.572 121.223 0.008 0.000 2.307 382 L HA 0.045 4.385 4.340 0.001 0.000 0.211 382 L C 0.003 176.550 176.870 -0.538 0.000 1.099 382 L CA 0.934 55.624 54.840 -0.251 0.000 0.816 382 L CB 0.273 42.188 42.059 -0.239 0.000 0.952 382 L HN 0.199 nan 8.230 nan 0.000 0.455 383 Y N -2.237 118.098 120.300 0.057 0.000 2.563 383 Y HA 0.321 4.871 4.550 0.001 0.000 0.351 383 Y C -1.843 174.090 175.900 0.056 0.000 1.087 383 Y CA -2.306 55.825 58.100 0.052 0.000 1.272 383 Y CB 0.425 38.920 38.460 0.059 0.000 1.095 383 Y HN -0.078 nan 8.280 nan 0.000 0.620 384 P HA -0.174 nan 4.420 nan 0.000 0.215 384 P C 0.375 177.734 177.300 0.099 0.000 1.157 384 P CA 1.589 64.746 63.100 0.095 0.000 0.874 384 P CB 0.314 32.044 31.700 0.050 0.000 0.790 385 N N 0.249 119.008 118.700 0.097 0.000 2.906 385 N HA -0.018 4.723 4.740 0.001 0.000 0.282 385 N C -0.053 175.504 175.510 0.079 0.000 1.293 385 N CA 0.331 53.425 53.050 0.074 0.000 1.059 385 N CB -1.127 37.395 38.487 0.057 0.000 1.388 385 N HN 0.194 nan 8.380 nan 0.000 0.533 386 N N 2.171 120.932 118.700 0.103 0.000 2.501 386 N HA 0.036 4.777 4.740 0.001 0.000 0.245 386 N C 1.157 176.710 175.510 0.071 0.000 0.974 386 N CA -0.337 52.762 53.050 0.082 0.000 0.941 386 N CB 1.050 39.628 38.487 0.153 0.000 1.122 386 N HN 0.033 nan 8.380 nan 0.000 0.507 387 K N 3.596 124.005 120.400 0.014 0.000 1.977 387 K HA -0.240 4.080 4.320 0.001 0.000 0.231 387 K C 1.475 178.102 176.600 0.044 0.000 1.040 387 K CA 1.839 58.132 56.287 0.009 0.000 1.029 387 K CB -1.418 31.064 32.500 -0.029 0.000 0.737 387 K HN 0.435 nan 8.250 nan 0.000 0.446 388 A N 1.795 124.657 122.820 0.070 0.000 2.024 388 A HA 0.006 4.326 4.320 0.001 0.000 0.220 388 A C 2.571 180.256 177.584 0.168 0.000 1.164 388 A CA 2.532 54.672 52.037 0.171 0.000 0.643 388 A CB -0.831 18.366 19.000 0.329 0.000 0.806 388 A HN 0.635 nan 8.150 nan 0.000 0.451 389 A N -0.016 123.029 122.820 0.376 0.000 1.892 389 A HA -0.244 4.076 4.320 0.001 0.000 0.218 389 A C 2.141 179.677 177.584 -0.080 0.000 1.188 389 A CA 2.175 54.317 52.037 0.176 0.000 0.631 389 A CB -0.499 18.744 19.000 0.404 0.000 0.822 389 A HN 0.572 nan 8.150 nan 0.000 0.447 390 K N -0.843 119.557 120.400 0.001 0.000 2.002 390 K HA -0.165 4.155 4.320 0.001 0.000 0.209 390 K C 2.377 178.922 176.600 -0.091 0.000 1.048 390 K CA 2.145 58.416 56.287 -0.027 0.000 0.930 390 K CB -0.429 32.074 32.500 0.005 0.000 0.714 390 K HN 0.646 nan 8.250 nan 0.000 0.438 391 T N -0.411 114.085 114.554 -0.097 0.000 2.652 391 T HA -0.189 4.162 4.350 0.001 0.000 0.267 391 T C 1.958 176.538 174.700 -0.200 0.000 1.039 391 T CA 1.160 63.192 62.100 -0.113 0.000 1.153 391 T CB -0.327 68.494 68.868 -0.079 0.000 0.863 391 T HN 0.182 nan 8.240 nan 0.000 0.428 392 Q N 0.929 120.504 119.800 -0.374 0.000 2.096 392 Q HA 0.023 4.363 4.340 0.001 0.000 0.204 392 Q C 2.489 178.205 176.000 -0.473 0.000 0.982 392 Q CA 1.312 56.743 55.803 -0.620 0.000 0.850 392 Q CB -0.950 26.871 28.738 -1.529 0.000 0.901 392 Q HN 0.595 nan 8.270 nan 0.000 0.422 393 L N 0.142 121.121 121.223 -0.407 0.000 2.079 393 L HA -0.221 4.120 4.340 0.001 0.000 0.210 393 L C 2.121 178.954 176.870 -0.062 0.000 1.081 393 L CA 1.345 56.135 54.840 -0.085 0.000 0.752 393 L CB -0.326 41.727 42.059 -0.010 0.000 0.896 393 L HN 0.183 nan 8.230 nan 0.000 0.433 394 A N -0.828 121.933 122.820 -0.099 0.000 1.873 394 A HA -0.151 4.170 4.320 0.001 0.000 0.215 394 A C 2.166 179.696 177.584 -0.090 0.000 1.186 394 A CA 1.659 53.650 52.037 -0.077 0.000 0.616 394 A CB -0.842 18.115 19.000 -0.072 0.000 0.823 394 A HN 0.291 nan 8.150 nan 0.000 0.442 395 V N -0.209 119.641 119.914 -0.107 0.000 2.282 395 V HA -0.397 3.724 4.120 0.001 0.000 0.249 395 V C 2.702 178.703 176.094 -0.155 0.000 1.057 395 V CA 2.201 64.434 62.300 -0.112 0.000 1.032 395 V CB -1.428 30.345 31.823 -0.084 0.000 0.645 395 V HN 0.729 nan 8.190 nan 0.000 0.447 396 C N -0.590 118.659 119.300 -0.086 0.000 2.413 396 C HA -0.198 4.262 4.460 0.001 0.000 0.277 396 C C 2.873 177.771 174.990 -0.154 0.000 1.228 396 C CA 0.818 59.782 59.018 -0.089 0.000 1.731 396 C CB -1.237 26.562 27.740 0.098 0.000 2.042 396 C HN 0.578 nan 8.230 nan 0.000 0.468 397 Q N 0.709 120.457 119.800 -0.087 0.000 2.045 397 Q HA -0.259 4.082 4.340 0.001 0.000 0.206 397 Q C 2.093 178.018 176.000 -0.125 0.000 0.991 397 Q CA 2.119 57.874 55.803 -0.080 0.000 0.851 397 Q CB -0.856 27.851 28.738 -0.052 0.000 0.911 397 Q HN 0.764 nan 8.270 nan 0.000 0.418 398 Q N 0.815 120.530 119.800 -0.141 0.000 1.956 398 Q HA -0.168 4.172 4.340 0.001 0.000 0.208 398 Q C 1.991 177.855 176.000 -0.227 0.000 0.998 398 Q CA 1.751 57.463 55.803 -0.153 0.000 0.855 398 Q CB -0.195 28.460 28.738 -0.139 0.000 0.928 398 Q HN 0.157 nan 8.270 nan 0.000 0.418 399 R N 0.025 120.296 120.500 -0.381 0.000 2.139 399 R HA -0.113 4.228 4.340 0.001 0.000 0.243 399 R C 2.411 178.415 176.300 -0.492 0.000 1.145 399 R CA 1.547 57.283 56.100 -0.606 0.000 0.976 399 R CB -0.902 28.572 30.300 -1.377 0.000 0.866 399 R HN 0.482 nan 8.270 nan 0.000 0.449 400 I N 0.862 121.211 120.570 -0.369 0.000 2.233 400 I HA -0.256 3.915 4.170 0.001 0.000 0.243 400 I C 2.695 178.759 176.117 -0.089 0.000 1.093 400 I CA 1.337 62.547 61.300 -0.151 0.000 1.380 400 I CB -0.293 37.668 38.000 -0.066 0.000 1.067 400 I HN 0.179 nan 8.210 nan 0.000 0.413 401 R N 1.286 121.730 120.500 -0.093 0.000 2.092 401 R HA -0.093 4.248 4.340 0.001 0.000 0.231 401 R C 2.230 178.491 176.300 -0.064 0.000 1.119 401 R CA 1.029 57.091 56.100 -0.063 0.000 0.970 401 R CB -0.534 29.732 30.300 -0.056 0.000 0.864 401 R HN 0.247 nan 8.270 nan 0.000 0.440 402 R N 0.701 121.150 120.500 -0.085 0.000 2.092 402 R HA -0.130 4.211 4.340 0.001 0.000 0.231 402 R C 2.439 178.705 176.300 -0.056 0.000 1.119 402 R CA 1.800 57.857 56.100 -0.070 0.000 0.970 402 R CB -0.288 29.962 30.300 -0.083 0.000 0.864 402 R HN 0.470 nan 8.270 nan 0.000 0.440 403 Q N 0.779 120.546 119.800 -0.055 0.000 2.020 403 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 403 Q C 2.059 178.039 176.000 -0.032 0.000 0.982 403 Q CA 1.315 57.108 55.803 -0.017 0.000 0.838 403 Q CB -0.037 28.721 28.738 0.034 0.000 0.899 403 Q HN 0.172 nan 8.270 nan 0.000 0.423 404 L N 0.684 121.888 121.223 -0.032 0.000 1.990 404 L HA -0.206 4.135 4.340 0.001 0.000 0.213 404 L C 2.372 179.210 176.870 -0.054 0.000 1.072 404 L CA 2.282 57.100 54.840 -0.036 0.000 0.755 404 L CB -0.964 41.080 42.059 -0.025 0.000 0.889 404 L HN 0.341 nan 8.230 nan 0.000 0.432 405 A N -0.869 121.923 122.820 -0.048 0.000 1.917 405 A HA -0.304 4.017 4.320 0.001 0.000 0.219 405 A C 2.512 180.059 177.584 -0.063 0.000 1.182 405 A CA 2.149 54.157 52.037 -0.048 0.000 0.633 405 A CB -0.683 18.292 19.000 -0.041 0.000 0.819 405 A HN 0.475 nan 8.150 nan 0.000 0.448 406 R N -0.535 119.925 120.500 -0.066 0.000 2.070 406 R HA -0.178 4.163 4.340 0.001 0.000 0.232 406 R C 2.199 178.420 176.300 -0.131 0.000 1.138 406 R CA 1.912 57.967 56.100 -0.076 0.000 0.936 406 R CB -0.371 29.895 30.300 -0.057 0.000 0.839 406 R HN 0.672 nan 8.270 nan 0.000 0.429 407 E N 0.137 120.235 120.200 -0.170 0.000 2.338 407 E HA -0.192 4.159 4.350 0.001 0.000 0.197 407 E C 1.798 178.119 176.600 -0.466 0.000 1.007 407 E CA 0.863 57.062 56.400 -0.336 0.000 0.849 407 E CB 0.186 29.710 29.700 -0.292 0.000 0.774 407 E HN 0.231 nan 8.360 nan 0.000 0.506 408 K N 0.755 121.014 120.400 -0.235 0.000 1.991 408 K HA -0.121 4.200 4.320 0.001 0.000 0.207 408 K C 1.827 178.360 176.600 -0.111 0.000 1.045 408 K CA 1.178 57.376 56.287 -0.149 0.000 0.937 408 K CB 0.119 32.584 32.500 -0.058 0.000 0.720 408 K HN -0.071 nan 8.250 nan 0.000 0.438 409 K N 0.756 121.105 120.400 -0.084 0.000 2.281 409 K HA -0.169 4.152 4.320 0.001 0.000 0.203 409 K C 2.017 178.597 176.600 -0.033 0.000 1.046 409 K CA 0.826 57.091 56.287 -0.036 0.000 0.938 409 K CB -0.136 32.346 32.500 -0.031 0.000 0.737 409 K HN 0.121 nan 8.250 nan 0.000 0.458 410 L N 0.350 121.503 121.223 -0.116 0.000 1.988 410 L HA -0.170 4.171 4.340 0.001 0.000 0.207 410 L C 1.930 178.835 176.870 0.059 0.000 1.071 410 L CA 1.654 56.444 54.840 -0.084 0.000 0.744 410 L CB -0.770 41.166 42.059 -0.206 0.000 0.893 410 L HN 0.177 nan 8.230 nan 0.000 0.433 411 Y N -0.358 119.964 120.300 0.037 0.000 2.207 411 Y HA -0.276 4.274 4.550 0.001 0.000 0.287 411 Y C 2.534 178.490 175.900 0.095 0.000 1.156 411 Y CA 0.455 58.586 58.100 0.052 0.000 1.182 411 Y CB -0.618 37.852 38.460 0.017 0.000 0.979 411 Y HN 0.414 nan 8.280 nan 0.000 0.521 412 A N 1.143 124.091 122.820 0.214 0.000 1.859 412 A HA -0.256 4.064 4.320 0.001 0.000 0.217 412 A C 2.008 179.721 177.584 0.214 0.000 1.198 412 A CA 2.180 54.330 52.037 0.188 0.000 0.629 412 A CB -0.790 18.273 19.000 0.104 0.000 0.830 412 A HN 0.453 nan 8.150 nan 0.000 0.446 413 N N -0.487 118.297 118.700 0.139 0.000 2.142 413 N HA -0.084 4.657 4.740 0.001 0.000 0.186 413 N C 1.824 177.403 175.510 0.114 0.000 1.023 413 N CA 1.517 54.629 53.050 0.103 0.000 0.852 413 N CB -0.426 38.097 38.487 0.060 0.000 0.998 413 N HN 0.508 nan 8.380 nan 0.000 0.424 414 M N -0.168 119.525 119.600 0.154 0.000 2.149 414 M HA -0.174 4.306 4.480 0.001 0.000 0.261 414 M C 1.963 178.359 176.300 0.159 0.000 1.064 414 M CA 1.238 56.627 55.300 0.149 0.000 1.102 414 M CB -0.444 32.276 32.600 0.199 0.000 1.369 414 M HN 0.045 nan 8.290 nan 0.000 0.408 415 F N 1.626 121.611 119.950 0.058 0.000 2.051 415 F HA -0.177 4.350 4.527 0.001 0.000 0.296 415 F C 2.106 177.921 175.800 0.024 0.000 1.122 415 F CA 1.758 59.779 58.000 0.035 0.000 1.201 415 F CB -0.570 38.454 39.000 0.040 0.000 0.978 415 F HN 0.146 nan 8.300 nan 0.000 0.472 416 E N 0.083 120.220 120.200 -0.106 0.000 2.035 416 E HA -0.295 4.056 4.350 0.001 0.000 0.204 416 E C 2.392 178.877 176.600 -0.192 0.000 1.025 416 E CA 1.531 57.807 56.400 -0.207 0.000 0.835 416 E CB -0.409 29.268 29.700 -0.039 0.000 0.764 416 E HN 0.276 nan 8.360 nan 0.000 0.457 417 R N 0.456 120.906 120.500 -0.083 0.000 2.133 417 R HA -0.186 4.155 4.340 0.001 0.000 0.247 417 R C 2.436 178.684 176.300 -0.088 0.000 1.151 417 R CA 1.051 57.114 56.100 -0.062 0.000 0.971 417 R CB -0.538 29.752 30.300 -0.016 0.000 0.866 417 R HN 0.284 nan 8.270 nan 0.000 0.447 418 L N -0.406 120.747 121.223 -0.116 0.000 2.027 418 L HA -0.144 4.197 4.340 0.001 0.000 0.206 418 L C 2.647 179.418 176.870 -0.164 0.000 1.074 418 L CA 1.150 55.924 54.840 -0.110 0.000 0.745 418 L CB -0.591 41.422 42.059 -0.076 0.000 0.898 418 L HN 0.180 nan 8.230 nan 0.000 0.433 419 A N 1.250 123.888 122.820 -0.303 0.000 1.842 419 A HA -0.314 4.007 4.320 0.001 0.000 0.217 419 A C 2.092 179.582 177.584 -0.156 0.000 1.206 419 A CA 2.282 54.149 52.037 -0.282 0.000 0.630 419 A CB -0.968 17.784 19.000 -0.414 0.000 0.839 419 A HN 0.627 nan 8.150 nan 0.000 0.447 420 E N -0.624 119.495 120.200 -0.136 0.000 2.147 420 E HA -0.308 4.043 4.350 0.001 0.000 0.199 420 E C 1.729 178.291 176.600 -0.064 0.000 1.005 420 E CA 1.759 58.109 56.400 -0.083 0.000 0.810 420 E CB -0.350 29.310 29.700 -0.067 0.000 0.736 420 E HN 0.599 nan 8.360 nan 0.000 0.460 421 E N 1.038 121.199 120.200 -0.065 0.000 2.208 421 E HA -0.184 4.166 4.350 0.001 0.000 0.193 421 E C 1.893 178.468 176.600 -0.042 0.000 0.988 421 E CA 1.436 57.809 56.400 -0.045 0.000 0.828 421 E CB -0.011 29.666 29.700 -0.039 0.000 0.763 421 E HN 0.558 nan 8.360 nan 0.000 0.478 422 E N -0.371 119.796 120.200 -0.055 0.000 2.112 422 E HA -0.125 4.226 4.350 0.001 0.000 0.190 422 E C 1.496 178.073 176.600 -0.037 0.000 0.979 422 E CA 0.779 57.153 56.400 -0.044 0.000 0.814 422 E CB -0.050 29.617 29.700 -0.054 0.000 0.762 422 E HN 0.180 nan 8.360 nan 0.000 0.460 423 N N 1.320 119.994 118.700 -0.045 0.000 2.348 423 N HA -0.117 4.623 4.740 0.001 0.000 0.185 423 N C 0.006 175.501 175.510 -0.025 0.000 1.019 423 N CA 0.751 53.780 53.050 -0.035 0.000 0.880 423 N CB -0.060 38.404 38.487 -0.039 0.000 0.965 423 N HN 0.113 nan 8.380 nan 0.000 0.437 424 K N 1.322 121.707 120.400 -0.025 0.000 2.245 424 K HA 0.215 4.536 4.320 0.001 0.000 0.281 424 K C -0.288 176.303 176.600 -0.015 0.000 1.079 424 K CA -0.124 56.152 56.287 -0.019 0.000 1.000 424 K CB 0.244 32.733 32.500 -0.018 0.000 1.038 424 K HN 0.093 nan 8.250 nan 0.000 0.430 425 A N 0.000 122.812 122.820 -0.013 0.000 2.254 425 A HA 0.000 4.321 4.320 0.001 0.000 0.244 425 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 425 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 425 A HN 0.000 nan 8.150 nan 0.000 0.486