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_C 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.590 174.900 -0.517 0.000 0.946 1 G CA 0.000 44.958 45.100 -0.237 0.000 0.502 2 S N -0.270 115.258 115.700 -0.286 0.000 3.445 2 S HA -0.261 4.209 4.470 0.000 0.000 0.319 2 S C 0.142 174.635 174.600 -0.179 0.000 1.209 2 S CA 1.337 59.403 58.200 -0.224 0.000 0.934 2 S CB -2.157 60.917 63.200 -0.211 0.000 0.999 2 S HN 0.978 nan 8.310 nan 0.000 0.582 3 H N 2.390 121.477 119.070 0.028 0.000 2.594 3 H HA 0.545 5.101 4.556 -0.000 0.000 0.304 3 H C 1.600 176.947 175.328 0.031 0.000 1.068 3 H CA -0.093 55.972 56.048 0.029 0.000 1.308 3 H CB 0.581 30.356 29.762 0.021 0.000 1.409 3 H HN 0.397 nan 8.280 nan 0.000 0.460 146 E N 0.232 120.462 120.200 0.050 0.000 2.476 146 E HA 0.036 4.387 4.350 0.000 0.000 0.199 146 E C -0.598 175.973 176.600 -0.048 0.000 1.021 146 E CA -0.048 56.374 56.400 0.036 0.000 0.907 146 E CB 0.309 30.009 29.700 0.000 0.000 0.974 146 E HN 0.178 nan 8.360 nan 0.000 0.489 147 D N 0.097 120.479 120.400 -0.029 0.000 2.990 147 D HA -0.139 4.501 4.640 0.000 0.000 0.245 147 D C 0.705 176.961 176.300 -0.074 0.000 1.120 147 D CA 0.941 54.919 54.000 -0.036 0.000 0.838 147 D CB -1.161 39.629 40.800 -0.018 0.000 1.000 147 D HN 0.414 nan 8.370 nan 0.000 0.420 148 G N 0.274 109.030 108.800 -0.073 0.000 2.200 148 G HA2 -0.319 3.641 3.960 0.000 0.000 0.267 148 G HA3 -0.319 3.641 3.960 0.000 0.000 0.267 148 G C 1.432 176.249 174.900 -0.138 0.000 0.993 148 G CA 0.903 45.956 45.100 -0.077 0.000 0.701 148 G HN 1.055 nan 8.290 nan 0.000 0.524 149 G N -0.429 108.194 108.800 -0.294 0.000 2.450 149 G HA2 0.193 4.153 3.960 0.000 0.000 0.220 149 G HA3 0.193 4.153 3.960 0.000 0.000 0.220 149 G C 0.688 175.377 174.900 -0.352 0.000 1.130 149 G CA 1.070 45.842 45.100 -0.547 0.000 0.760 149 G HN 0.769 nan 8.290 nan 0.000 0.557 150 I N 1.088 121.528 120.570 -0.216 0.000 2.512 150 I HA 0.397 4.567 4.170 0.000 0.000 0.287 150 I C -0.927 175.201 176.117 0.018 0.000 1.069 150 I CA -0.828 60.455 61.300 -0.030 0.000 1.056 150 I CB 2.269 40.292 38.000 0.038 0.000 1.229 150 I HN 0.026 nan 8.210 nan 0.000 0.429 151 I N 3.787 124.406 120.570 0.083 0.000 2.534 151 I HA 0.619 4.789 4.170 0.000 0.000 0.288 151 I C -0.794 175.406 176.117 0.138 0.000 1.077 151 I CA -0.835 60.527 61.300 0.103 0.000 1.051 151 I CB 2.052 40.123 38.000 0.119 0.000 1.234 151 I HN 0.654 nan 8.210 nan 0.000 0.425 152 R N 4.609 125.161 120.500 0.086 0.000 2.343 152 R HA 0.528 4.868 4.340 0.000 0.000 0.320 152 R C -0.742 175.603 176.300 0.074 0.000 0.956 152 R CA -0.814 55.323 56.100 0.060 0.000 0.836 152 R CB 2.044 32.359 30.300 0.026 0.000 1.151 152 R HN 0.799 nan 8.270 nan 0.000 0.450 153 R N 5.403 125.958 120.500 0.092 0.000 2.870 153 R HA 0.199 4.539 4.340 0.000 0.000 0.254 153 R C -0.359 175.976 176.300 0.058 0.000 1.392 153 R CA -0.447 55.715 56.100 0.103 0.000 1.322 153 R CB 0.162 30.575 30.300 0.188 0.000 1.205 153 R HN 0.732 nan 8.270 nan 0.000 0.597 154 I N 5.390 125.988 120.570 0.046 0.000 2.948 154 I HA -0.189 3.981 4.170 0.000 0.000 0.284 154 I C 1.290 177.433 176.117 0.043 0.000 1.181 154 I CA 0.102 61.427 61.300 0.042 0.000 1.372 154 I CB 0.551 38.572 38.000 0.035 0.000 1.443 154 I HN 0.545 nan 8.210 nan 0.000 0.554 155 Q N 3.752 123.583 119.800 0.051 0.000 2.016 155 Q HA -0.031 4.309 4.340 0.000 0.000 0.200 155 Q C 0.603 176.607 176.000 0.007 0.000 0.978 155 Q CA 1.337 57.159 55.803 0.032 0.000 0.833 155 Q CB -0.003 28.758 28.738 0.038 0.000 0.895 155 Q HN 0.592 nan 8.270 nan 0.000 0.427 156 T N 2.363 116.935 114.554 0.029 0.000 3.068 156 T HA 0.269 4.619 4.350 0.000 0.000 0.364 156 T C -0.790 173.940 174.700 0.051 0.000 1.161 156 T CA -0.625 61.469 62.100 -0.009 0.000 1.155 156 T CB 0.657 69.434 68.868 -0.150 0.000 1.060 156 T HN 0.218 nan 8.240 nan 0.000 0.513 157 R N 1.376 121.900 120.500 0.039 0.000 2.500 157 R HA 0.325 4.665 4.340 0.000 0.000 0.281 157 R C 0.646 176.986 176.300 0.066 0.000 0.953 157 R CA -0.347 55.784 56.100 0.051 0.000 1.108 157 R CB -0.043 30.279 30.300 0.036 0.000 0.901 157 R HN 0.515 nan 8.270 nan 0.000 0.410 158 G N 1.738 110.589 108.800 0.084 0.000 2.488 158 G HA2 0.155 4.115 3.960 0.000 0.000 0.318 158 G HA3 0.155 4.115 3.960 0.000 0.000 0.318 158 G C 0.070 175.023 174.900 0.089 0.000 1.188 158 G CA -0.822 44.339 45.100 0.101 0.000 0.944 158 G HN 0.789 nan 8.290 nan 0.000 0.495 159 E N -0.142 120.112 120.200 0.090 0.000 1.973 159 E HA 0.026 4.376 4.350 0.000 0.000 0.233 159 E C 1.335 177.997 176.600 0.103 0.000 0.960 159 E CA 1.881 58.330 56.400 0.081 0.000 0.884 159 E CB -0.225 29.518 29.700 0.071 0.000 0.817 159 E HN 0.927 nan 8.360 nan 0.000 0.570 160 G N -2.414 106.469 108.800 0.139 0.000 2.288 160 G HA2 0.099 4.059 3.960 0.000 0.000 0.227 160 G HA3 0.099 4.059 3.960 0.000 0.000 0.227 160 G C -0.634 174.443 174.900 0.295 0.000 1.339 160 G CA -0.034 45.174 45.100 0.180 0.000 1.057 160 G HN 0.375 nan 8.290 nan 0.000 0.470 161 Y N -1.513 118.833 120.300 0.077 0.000 2.892 161 Y HA 0.056 4.606 4.550 0.000 0.000 0.466 161 Y C 1.394 177.353 175.900 0.098 0.000 1.207 161 Y CA 2.313 60.459 58.100 0.075 0.000 2.495 161 Y CB -1.448 37.052 38.460 0.066 0.000 1.230 161 Y HN 2.222 nan 8.280 nan 0.000 0.629 162 A N 1.790 124.794 122.820 0.306 0.000 2.261 162 A HA 0.801 5.121 4.320 0.000 0.000 0.323 162 A C -0.635 177.153 177.584 0.341 0.000 1.107 162 A CA 0.213 52.388 52.037 0.229 0.000 0.883 162 A CB 1.289 20.424 19.000 0.226 0.000 1.251 162 A HN 0.546 nan 8.150 nan 0.000 0.502 163 K N -0.763 119.805 120.400 0.279 0.000 2.556 163 K HA 0.571 4.891 4.320 0.000 0.000 0.274 163 K C -3.257 173.334 176.600 -0.015 0.000 0.966 163 K CA -2.028 54.306 56.287 0.079 0.000 0.865 163 K CB 0.960 33.427 32.500 -0.056 0.000 1.444 163 K HN 0.243 nan 8.250 nan 0.000 0.433 164 P HA -0.167 nan 4.420 nan 0.000 0.264 164 P C -1.104 176.157 177.300 -0.064 0.000 1.156 164 P CA 0.506 63.423 63.100 -0.306 0.000 0.756 164 P CB 0.268 31.650 31.700 -0.530 0.000 0.764 165 N N 0.990 119.702 118.700 0.020 0.000 2.509 165 N HA 0.249 4.989 4.740 0.000 0.000 0.280 165 N C -0.732 174.784 175.510 0.010 0.000 1.306 165 N CA -0.967 52.099 53.050 0.027 0.000 0.782 165 N CB 0.831 39.361 38.487 0.071 0.000 1.493 165 N HN 0.154 nan 8.380 nan 0.000 0.498 166 E N -0.304 119.905 120.200 0.016 0.000 2.694 166 E HA 0.217 4.567 4.350 0.000 0.000 0.250 166 E C 1.135 177.747 176.600 0.020 0.000 0.963 166 E CA 1.814 58.218 56.400 0.007 0.000 0.949 166 E CB -0.788 28.924 29.700 0.020 0.000 0.911 166 E HN 0.850 nan 8.360 nan 0.000 0.500 167 G N 2.470 111.269 108.800 -0.002 0.000 2.179 167 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 167 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 167 G C 0.469 175.375 174.900 0.009 0.000 0.977 167 G CA 0.222 45.328 45.100 0.010 0.000 0.641 167 G HN 1.025 nan 8.290 nan 0.000 0.533 168 A N -0.290 122.528 122.820 -0.003 0.000 2.366 168 A HA 0.689 5.009 4.320 0.000 0.000 0.249 168 A C 0.468 178.017 177.584 -0.059 0.000 1.084 168 A CA 0.110 52.154 52.037 0.011 0.000 0.794 168 A CB 0.369 19.419 19.000 0.083 0.000 1.034 168 A HN 0.784 nan 8.150 nan 0.000 0.491 169 I N 1.605 122.156 120.570 -0.031 0.000 2.304 169 I HA 0.287 4.457 4.170 0.000 0.000 0.291 169 I C -0.763 175.307 176.117 -0.078 0.000 1.018 169 I CA -0.269 60.980 61.300 -0.085 0.000 1.260 169 I CB 1.381 39.359 38.000 -0.036 0.000 1.390 169 I HN 0.262 nan 8.210 nan 0.000 0.475 170 V N 6.220 125.989 119.914 -0.243 0.000 2.459 170 V HA 0.278 4.398 4.120 0.000 0.000 0.295 170 V C 0.020 176.027 176.094 -0.144 0.000 1.029 170 V CA -0.769 61.417 62.300 -0.191 0.000 0.874 170 V CB 1.776 33.371 31.823 -0.380 0.000 0.985 170 V HN 0.684 nan 8.190 nan 0.000 0.438 171 E N 3.566 123.740 120.200 -0.043 0.000 2.200 171 E HA 0.617 4.967 4.350 0.000 0.000 0.283 171 E C -1.465 175.099 176.600 -0.061 0.000 1.015 171 E CA -0.218 56.161 56.400 -0.034 0.000 0.819 171 E CB 1.516 31.198 29.700 -0.030 0.000 1.081 171 E HN 0.493 nan 8.360 nan 0.000 0.397 172 V N 2.642 122.538 119.914 -0.029 0.000 2.971 172 V HA 0.646 4.766 4.120 0.000 0.000 0.309 172 V C -1.065 174.997 176.094 -0.053 0.000 1.130 172 V CA -0.744 61.525 62.300 -0.051 0.000 0.964 172 V CB 2.075 33.931 31.823 0.054 0.000 1.029 172 V HN 0.791 nan 8.190 nan 0.000 0.427 173 A N 4.583 127.343 122.820 -0.100 0.000 2.323 173 A HA 0.866 5.186 4.320 0.000 0.000 0.305 173 A C -0.909 176.667 177.584 -0.013 0.000 1.275 173 A CA -0.316 51.694 52.037 -0.045 0.000 0.804 173 A CB 0.594 19.573 19.000 -0.036 0.000 1.152 173 A HN 1.053 nan 8.150 nan 0.000 0.487 174 L N 0.123 121.335 121.223 -0.018 0.000 2.235 174 L HA 1.058 5.398 4.340 0.000 0.000 0.260 174 L C -0.309 176.536 176.870 -0.042 0.000 1.025 174 L CA -0.793 54.033 54.840 -0.024 0.000 0.836 174 L CB 1.121 43.137 42.059 -0.072 0.000 1.395 174 L HN 0.737 nan 8.230 nan 0.000 0.443 175 E N -1.308 118.861 120.200 -0.052 0.000 2.830 175 E HA 0.534 4.884 4.350 0.000 0.000 0.333 175 E C -1.269 175.026 176.600 -0.508 0.000 0.974 175 E CA -0.665 55.576 56.400 -0.266 0.000 0.819 175 E CB 0.401 29.933 29.700 -0.281 0.000 1.293 175 E HN 1.014 nan 8.360 nan 0.000 0.419 176 G N 2.235 110.513 108.800 -0.868 0.000 2.420 176 G HA2 0.631 4.591 3.960 0.000 0.000 0.331 176 G HA3 0.631 4.591 3.960 0.000 0.000 0.331 176 G C -1.424 172.286 174.900 -1.982 0.000 1.168 176 G CA -0.659 43.512 45.100 -1.548 0.000 0.936 176 G HN 0.365 nan 8.290 nan 0.000 0.479 177 Y N 0.560 120.354 120.300 -0.844 0.000 2.409 177 Y HA 0.318 4.868 4.550 0.000 0.000 0.343 177 Y C 0.627 176.586 175.900 0.097 0.000 0.973 177 Y CA -0.911 56.965 58.100 -0.374 0.000 1.064 177 Y CB 2.046 40.387 38.460 -0.199 0.000 1.207 177 Y HN 0.646 nan 8.280 nan 0.000 0.452 178 Y N 2.680 123.239 120.300 0.432 0.000 2.113 178 Y HA -0.053 4.497 4.550 0.000 0.000 0.269 178 Y C 1.138 177.166 175.900 0.213 0.000 1.098 178 Y CA 1.633 59.961 58.100 0.379 0.000 1.083 178 Y CB 0.117 38.761 38.460 0.307 0.000 0.997 178 Y HN 0.547 nan 8.280 nan 0.000 0.476 179 K N -0.799 119.422 120.400 -0.300 0.000 2.402 179 K HA 0.143 4.463 4.320 0.000 0.000 0.203 179 K C -0.157 176.372 176.600 -0.118 0.000 1.077 179 K CA 0.900 56.953 56.287 -0.391 0.000 1.051 179 K CB 0.835 32.992 32.500 -0.573 0.000 0.907 179 K HN 0.619 nan 8.250 nan 0.000 0.554 180 D N -1.329 119.076 120.400 0.009 0.000 2.775 180 D HA -0.093 4.547 4.640 0.000 0.000 0.693 180 D C -0.202 176.130 176.300 0.053 0.000 0.434 180 D CA -0.114 53.857 54.000 -0.049 0.000 1.178 180 D CB -0.430 40.323 40.800 -0.079 0.000 1.270 180 D HN -0.130 nan 8.370 nan 0.000 0.310 181 K N 1.156 121.673 120.400 0.195 0.000 2.350 181 K HA 0.359 4.679 4.320 0.000 0.000 0.279 181 K C 0.211 177.002 176.600 0.318 0.000 1.027 181 K CA -0.512 55.920 56.287 0.242 0.000 0.969 181 K CB 1.889 34.532 32.500 0.238 0.000 0.954 181 K HN 0.135 nan 8.250 nan 0.000 0.474 182 L N 5.813 127.192 121.223 0.259 0.000 2.462 182 L HA 0.082 4.422 4.340 0.000 0.000 0.283 182 L C 0.489 177.257 176.870 -0.170 0.000 1.166 182 L CA -0.289 54.507 54.840 -0.073 0.000 0.964 182 L CB -0.219 41.852 42.059 0.020 0.000 1.294 182 L HN 0.649 nan 8.230 nan 0.000 0.449 183 F N 0.711 120.556 119.950 -0.173 0.000 2.743 183 F HA 0.396 4.923 4.527 -0.000 0.000 0.297 183 F C 0.100 175.566 175.800 -0.557 0.000 1.131 183 F CA -0.611 57.221 58.000 -0.279 0.000 1.426 183 F CB -0.280 38.587 39.000 -0.222 0.000 1.116 183 F HN 0.358 nan 8.300 nan 0.000 0.583 184 D N 0.299 120.321 120.400 -0.629 0.000 2.977 184 D HA 0.294 4.934 4.640 0.000 0.000 0.220 184 D C -1.797 174.291 176.300 -0.352 0.000 1.267 184 D CA -0.258 53.477 54.000 -0.441 0.000 0.884 184 D CB 1.750 42.368 40.800 -0.303 0.000 1.667 184 D HN 0.277 nan 8.370 nan 0.000 0.536 185 Q N 3.424 123.113 119.800 -0.184 0.000 2.280 185 Q HA 0.538 4.878 4.340 0.000 0.000 0.259 185 Q C -1.513 174.456 176.000 -0.052 0.000 0.964 185 Q CA -0.645 55.082 55.803 -0.127 0.000 0.844 185 Q CB 1.526 30.195 28.738 -0.114 0.000 1.334 185 Q HN 0.662 nan 8.270 nan 0.000 0.423 186 R N 1.310 121.792 120.500 -0.031 0.000 2.765 186 R HA 0.375 4.715 4.340 0.000 0.000 0.277 186 R C -1.824 174.476 176.300 0.001 0.000 1.028 186 R CA -1.064 55.034 56.100 -0.003 0.000 0.860 186 R CB 0.812 31.121 30.300 0.014 0.000 1.270 186 R HN 0.584 nan 8.270 nan 0.000 0.484 187 E N 2.838 123.044 120.200 0.010 0.000 2.199 187 E HA 0.663 5.013 4.350 0.000 0.000 0.265 187 E C -0.709 175.908 176.600 0.028 0.000 0.882 187 E CA -1.049 55.356 56.400 0.009 0.000 0.759 187 E CB 2.085 31.784 29.700 -0.001 0.000 1.148 187 E HN 0.650 nan 8.360 nan 0.000 0.412 188 L N -0.489 120.767 121.223 0.053 0.000 2.491 188 L HA 0.693 5.033 4.340 0.000 0.000 0.254 188 L C -1.190 175.757 176.870 0.129 0.000 1.048 188 L CA -1.385 53.508 54.840 0.087 0.000 0.855 188 L CB 2.356 44.476 42.059 0.102 0.000 1.466 188 L HN 0.419 nan 8.230 nan 0.000 0.409 189 R N 1.622 122.199 120.500 0.128 0.000 2.360 189 R HA 0.639 4.979 4.340 0.000 0.000 0.318 189 R C -1.500 174.917 176.300 0.194 0.000 0.950 189 R CA -0.381 55.780 56.100 0.103 0.000 0.837 189 R CB 1.769 32.096 30.300 0.044 0.000 1.165 189 R HN 0.696 nan 8.270 nan 0.000 0.458 190 F N -0.996 118.959 119.950 0.008 0.000 2.650 190 F HA 0.546 5.073 4.527 -0.000 0.000 0.320 190 F C -0.666 175.141 175.800 0.011 0.000 1.091 190 F CA -1.310 56.697 58.000 0.012 0.000 0.962 190 F CB 1.536 40.532 39.000 -0.007 0.000 1.363 190 F HN 0.249 nan 8.300 nan 0.000 0.482 191 E N 1.985 122.202 120.200 0.029 0.000 2.175 191 E HA 0.330 4.680 4.350 0.000 0.000 0.278 191 E C -0.576 175.979 176.600 -0.075 0.000 0.969 191 E CA -0.962 55.380 56.400 -0.098 0.000 0.796 191 E CB 1.096 30.804 29.700 0.012 0.000 1.104 191 E HN 0.565 nan 8.360 nan 0.000 0.395 192 I N 4.146 124.590 120.570 -0.209 0.000 2.752 192 I HA -0.010 4.160 4.170 0.000 0.000 0.286 192 I C 1.306 177.430 176.117 0.012 0.000 1.180 192 I CA 1.505 62.760 61.300 -0.075 0.000 1.404 192 I CB -0.148 37.784 38.000 -0.113 0.000 1.389 192 I HN 0.995 nan 8.210 nan 0.000 0.549 193 G N 5.336 114.177 108.800 0.068 0.000 2.184 193 G HA2 -0.213 3.747 3.960 0.000 0.000 0.206 193 G HA3 -0.213 3.747 3.960 0.000 0.000 0.206 193 G C 0.651 175.557 174.900 0.011 0.000 0.995 193 G CA 0.227 45.328 45.100 0.001 0.000 0.651 193 G HN 0.659 nan 8.290 nan 0.000 0.511 194 E N 0.302 120.550 120.200 0.079 0.000 2.511 194 E HA 0.279 4.629 4.350 0.000 0.000 0.209 194 E C 2.270 178.887 176.600 0.029 0.000 0.986 194 E CA 0.894 57.313 56.400 0.032 0.000 0.974 194 E CB -0.385 29.345 29.700 0.049 0.000 1.030 194 E HN 0.389 nan 8.360 nan 0.000 0.490 195 G N 1.946 110.773 108.800 0.045 0.000 2.513 195 G HA2 -0.396 3.564 3.960 0.000 0.000 0.219 195 G HA3 -0.396 3.564 3.960 0.000 0.000 0.219 195 G C 1.340 176.177 174.900 -0.104 0.000 1.160 195 G CA 1.167 46.177 45.100 -0.150 0.000 0.767 195 G HN 0.465 nan 8.290 nan 0.000 0.571 196 E N 0.770 120.951 120.200 -0.030 0.000 2.187 196 E HA -0.191 4.159 4.350 0.000 0.000 0.199 196 E C 1.601 178.186 176.600 -0.026 0.000 1.004 196 E CA 1.211 57.615 56.400 0.007 0.000 0.813 196 E CB -0.186 29.529 29.700 0.026 0.000 0.736 196 E HN 0.461 nan 8.360 nan 0.000 0.468 197 N N -0.061 118.609 118.700 -0.051 0.000 2.398 197 N HA 0.016 4.756 4.740 0.000 0.000 0.188 197 N C 0.630 176.100 175.510 -0.067 0.000 1.122 197 N CA 0.430 53.442 53.050 -0.063 0.000 0.866 197 N CB 0.540 38.981 38.487 -0.077 0.000 0.970 197 N HN 0.286 nan 8.380 nan 0.000 0.462 198 L N 0.370 121.546 121.223 -0.079 0.000 3.229 198 L HA 0.193 4.533 4.340 0.000 0.000 0.286 198 L C -0.630 176.215 176.870 -0.043 0.000 1.239 198 L CA -0.170 54.623 54.840 -0.078 0.000 1.035 198 L CB 0.271 42.244 42.059 -0.143 0.000 1.408 198 L HN -0.149 nan 8.230 nan 0.000 0.593 199 D N 1.452 121.837 120.400 -0.025 0.000 2.718 199 D HA -0.142 4.498 4.640 0.000 0.000 0.242 199 D C -0.488 175.955 176.300 0.239 0.000 1.123 199 D CA 0.909 54.940 54.000 0.052 0.000 0.690 199 D CB -1.095 39.671 40.800 -0.056 0.000 1.059 199 D HN 0.255 nan 8.370 nan 0.000 0.429 200 L N -0.303 120.992 121.223 0.120 0.000 2.385 200 L HA 0.450 4.790 4.340 0.000 0.000 0.273 200 L C -2.208 174.696 176.870 0.056 0.000 0.990 200 L CA -1.929 52.920 54.840 0.015 0.000 0.821 200 L CB 2.191 44.080 42.059 -0.284 0.000 1.279 200 L HN -0.313 nan 8.230 nan 0.000 0.412 201 P HA -0.049 nan 4.420 nan 0.000 0.268 201 P C 0.102 177.447 177.300 0.074 0.000 1.205 201 P CA -0.073 63.000 63.100 -0.045 0.000 0.771 201 P CB 0.435 32.022 31.700 -0.189 0.000 0.858 202 Y N 3.478 123.782 120.300 0.006 0.000 2.151 202 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 202 Y C 2.262 178.176 175.900 0.024 0.000 1.166 202 Y CA 2.610 60.708 58.100 -0.003 0.000 1.163 202 Y CB -1.068 37.362 38.460 -0.049 0.000 0.974 202 Y HN 0.468 nan 8.280 nan 0.000 0.511 203 G N 0.261 109.301 108.800 0.401 0.000 2.418 203 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 203 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 203 G C 1.579 176.583 174.900 0.173 0.000 1.158 203 G CA 0.979 46.316 45.100 0.395 0.000 0.771 203 G HN 0.456 nan 8.290 nan 0.000 0.545 204 L N 0.761 122.020 121.223 0.061 0.000 2.127 204 L HA -0.019 4.321 4.340 0.000 0.000 0.211 204 L C 2.558 179.399 176.870 -0.049 0.000 1.089 204 L CA 1.815 56.613 54.840 -0.071 0.000 0.757 204 L CB -0.490 41.377 42.059 -0.320 0.000 0.899 204 L HN 0.383 nan 8.230 nan 0.000 0.434 205 E N -0.990 119.188 120.200 -0.035 0.000 2.028 205 E HA -0.172 4.178 4.350 0.000 0.000 0.190 205 E C 2.281 178.863 176.600 -0.030 0.000 0.984 205 E CA 0.816 57.214 56.400 -0.003 0.000 0.800 205 E CB -0.148 29.527 29.700 -0.042 0.000 0.758 205 E HN 0.451 nan 8.360 nan 0.000 0.448 206 R N 0.640 121.110 120.500 -0.051 0.000 2.096 206 R HA -0.186 4.154 4.340 0.000 0.000 0.240 206 R C 2.400 178.716 176.300 0.025 0.000 1.139 206 R CA 1.372 57.471 56.100 -0.002 0.000 0.952 206 R CB -0.438 29.919 30.300 0.094 0.000 0.854 206 R HN 0.124 nan 8.270 nan 0.000 0.436 207 A N 1.032 123.876 122.820 0.041 0.000 1.940 207 A HA -0.153 4.167 4.320 0.000 0.000 0.219 207 A C 2.120 179.695 177.584 -0.015 0.000 1.176 207 A CA 1.307 53.359 52.037 0.026 0.000 0.631 207 A CB -0.490 18.530 19.000 0.033 0.000 0.814 207 A HN 0.235 nan 8.150 nan 0.000 0.446 208 I N -0.566 119.986 120.570 -0.031 0.000 2.394 208 I HA -0.267 3.903 4.170 0.000 0.000 0.251 208 I C 2.450 178.492 176.117 -0.125 0.000 1.136 208 I CA 1.189 62.444 61.300 -0.073 0.000 1.425 208 I CB -0.480 37.490 38.000 -0.051 0.000 1.079 208 I HN 0.460 nan 8.210 nan 0.000 0.425 209 Q N 0.757 120.502 119.800 -0.091 0.000 2.364 209 Q HA -0.123 4.217 4.340 0.000 0.000 0.207 209 Q C 1.601 177.556 176.000 -0.076 0.000 0.970 209 Q CA 0.882 56.625 55.803 -0.100 0.000 0.888 209 Q CB -0.091 28.618 28.738 -0.048 0.000 0.951 209 Q HN 0.522 nan 8.270 nan 0.000 0.469 210 R N -0.470 120.001 120.500 -0.048 0.000 2.359 210 R HA 0.218 4.558 4.340 0.000 0.000 0.231 210 R C 0.234 176.507 176.300 -0.045 0.000 0.913 210 R CA -0.055 56.032 56.100 -0.021 0.000 1.075 210 R CB 0.383 30.688 30.300 0.008 0.000 1.087 210 R HN 0.152 nan 8.270 nan 0.000 0.515 211 M N 1.033 120.575 119.600 -0.096 0.000 2.277 211 M HA 0.215 4.695 4.480 0.000 0.000 0.350 211 M C -0.007 176.215 176.300 -0.129 0.000 1.180 211 M CA 0.134 55.374 55.300 -0.100 0.000 1.103 211 M CB 1.389 33.916 32.600 -0.123 0.000 1.577 211 M HN 0.008 nan 8.290 nan 0.000 0.459 212 E N 1.026 121.200 120.200 -0.043 0.000 2.250 212 E HA 0.186 4.536 4.350 0.000 0.000 0.269 212 E C 0.241 176.874 176.600 0.055 0.000 1.018 212 E CA -0.605 55.807 56.400 0.019 0.000 0.873 212 E CB 1.562 31.305 29.700 0.072 0.000 1.134 212 E HN 0.419 nan 8.360 nan 0.000 0.403 213 K N 1.537 122.053 120.400 0.193 0.000 2.560 213 K HA -0.273 4.047 4.320 0.000 0.000 0.209 213 K C 1.192 177.900 176.600 0.180 0.000 0.672 213 K CA 2.362 58.819 56.287 0.283 0.000 0.863 213 K CB -1.123 31.513 32.500 0.227 0.000 0.302 213 K HN 0.677 nan 8.250 nan 0.000 1.039 214 G N 0.588 109.488 108.800 0.167 0.000 3.383 214 G HA2 0.037 3.997 3.960 0.000 0.000 0.251 214 G HA3 0.037 3.997 3.960 0.000 0.000 0.251 214 G C -0.245 174.783 174.900 0.212 0.000 1.203 214 G CA 0.079 45.300 45.100 0.201 0.000 0.852 214 G HN 0.570 nan 8.290 nan 0.000 0.531 215 E N 0.685 120.969 120.200 0.141 0.000 2.467 215 E HA 0.000 4.350 4.350 0.000 0.000 0.264 215 E C -0.604 176.065 176.600 0.114 0.000 1.020 215 E CA 0.127 56.600 56.400 0.121 0.000 0.945 215 E CB 0.290 30.027 29.700 0.061 0.000 0.942 215 E HN 0.311 nan 8.360 nan 0.000 0.449 216 H N 1.610 120.687 119.070 0.011 0.000 2.538 216 H HA 0.413 4.969 4.556 -0.000 0.000 0.353 216 H C -0.807 174.518 175.328 -0.005 0.000 1.109 216 H CA -0.712 55.323 56.048 -0.022 0.000 1.192 216 H CB 1.892 31.589 29.762 -0.108 0.000 1.555 216 H HN 0.414 nan 8.280 nan 0.000 0.518 217 S N 2.108 117.860 115.700 0.087 0.000 2.688 217 S HA 0.514 4.984 4.470 0.000 0.000 0.275 217 S C -0.875 173.729 174.600 0.008 0.000 1.175 217 S CA -0.712 57.515 58.200 0.044 0.000 0.818 217 S CB 1.921 65.133 63.200 0.020 0.000 1.157 217 S HN 0.442 nan 8.310 nan 0.000 0.482 218 I N 1.724 122.267 120.570 -0.046 0.000 2.468 218 I HA 0.425 4.595 4.170 0.000 0.000 0.285 218 I C -1.306 174.631 176.117 -0.301 0.000 1.039 218 I CA -0.718 60.477 61.300 -0.176 0.000 1.074 218 I CB 1.829 39.706 38.000 -0.204 0.000 1.228 218 I HN 0.227 nan 8.210 nan 0.000 0.436 219 V N 6.702 126.455 119.914 -0.269 0.000 2.398 219 V HA 0.358 4.478 4.120 0.000 0.000 0.286 219 V C -0.892 175.036 176.094 -0.278 0.000 1.026 219 V CA -0.581 61.612 62.300 -0.178 0.000 0.868 219 V CB 1.318 33.146 31.823 0.008 0.000 0.982 219 V HN 0.415 nan 8.190 nan 0.000 0.443 220 Y N 5.011 125.357 120.300 0.077 0.000 2.342 220 Y HA 0.607 5.157 4.550 0.000 0.000 0.338 220 Y C 0.055 175.991 175.900 0.060 0.000 0.965 220 Y CA -0.652 57.483 58.100 0.058 0.000 1.159 220 Y CB 1.294 39.769 38.460 0.025 0.000 1.157 220 Y HN 0.428 nan 8.280 nan 0.000 0.486 221 L N 4.707 126.050 121.223 0.200 0.000 2.282 221 L HA 0.465 4.805 4.340 0.000 0.000 0.288 221 L C -0.179 176.774 176.870 0.138 0.000 1.033 221 L CA -0.920 54.019 54.840 0.166 0.000 0.807 221 L CB 1.145 43.321 42.059 0.195 0.000 1.209 221 L HN 0.522 nan 8.230 nan 0.000 0.423 222 K N 3.523 123.976 120.400 0.088 0.000 2.270 222 K HA 0.233 4.553 4.320 0.000 0.000 0.276 222 K C -2.281 174.401 176.600 0.136 0.000 1.023 222 K CA -1.633 54.699 56.287 0.075 0.000 0.955 222 K CB 0.565 33.065 32.500 -0.001 0.000 0.975 222 K HN 0.231 nan 8.250 nan 0.000 0.471 223 P HA -0.035 nan 4.420 nan 0.000 0.257 223 P C -0.157 177.236 177.300 0.154 0.000 1.269 223 P CA 0.739 63.927 63.100 0.147 0.000 1.122 223 P CB 0.408 32.185 31.700 0.130 0.000 1.285 224 S N 2.124 117.940 115.700 0.193 0.000 2.026 224 S HA -0.039 4.431 4.470 0.000 0.000 0.121 224 S C 0.016 174.739 174.600 0.204 0.000 0.593 224 S CA -0.097 58.219 58.200 0.192 0.000 1.663 224 S CB -0.892 62.458 63.200 0.250 0.000 0.929 224 S HN 0.172 nan 8.310 nan 0.000 0.407 225 Y N 2.301 122.620 120.300 0.032 0.000 2.716 225 Y HA 0.774 5.324 4.550 0.000 0.000 0.260 225 Y C 0.317 176.267 175.900 0.083 0.000 1.141 225 Y CA 0.105 58.238 58.100 0.055 0.000 1.168 225 Y CB 1.503 40.018 38.460 0.091 0.000 1.189 225 Y HN 0.431 nan 8.280 nan 0.000 0.549 226 A N -0.370 122.553 122.820 0.172 0.000 2.601 226 A HA 0.442 4.762 4.320 0.000 0.000 0.292 226 A C -0.113 177.506 177.584 0.059 0.000 1.284 226 A CA -0.624 51.420 52.037 0.011 0.000 0.893 226 A CB -1.060 17.959 19.000 0.032 0.000 1.440 226 A HN 0.443 nan 8.150 nan 0.000 0.510 227 F N -0.984 119.029 119.950 0.106 0.000 3.043 227 F HA -0.236 4.291 4.527 0.000 0.000 0.290 227 F C 1.253 177.076 175.800 0.038 0.000 0.844 227 F CA 0.135 58.163 58.000 0.046 0.000 1.184 227 F CB -0.994 38.019 39.000 0.022 0.000 1.246 227 F HN 0.826 nan 8.300 nan 0.000 0.536 228 G N 0.113 109.038 108.800 0.209 0.000 2.403 228 G HA2 0.433 4.393 3.960 0.000 0.000 0.259 228 G HA3 0.433 4.393 3.960 0.000 0.000 0.259 228 G C 0.624 175.574 174.900 0.083 0.000 1.244 228 G CA 0.603 45.782 45.100 0.132 0.000 0.849 228 G HN 0.489 nan 8.290 nan 0.000 0.532 229 S N 0.452 116.190 115.700 0.063 0.000 1.402 229 S HA -0.319 4.151 4.470 0.000 0.000 0.247 229 S C 2.061 176.670 174.600 0.016 0.000 0.661 229 S CA 1.343 59.563 58.200 0.032 0.000 1.198 229 S CB -1.545 61.666 63.200 0.019 0.000 1.282 229 S HN 0.711 nan 8.310 nan 0.000 0.501 230 V N 2.332 122.254 119.914 0.012 0.000 2.221 230 V HA 0.346 4.466 4.120 0.000 0.000 0.240 230 V C 1.852 177.910 176.094 -0.060 0.000 1.041 230 V CA 2.158 64.440 62.300 -0.029 0.000 0.991 230 V CB -1.535 30.263 31.823 -0.042 0.000 0.634 230 V HN 1.821 nan 8.190 nan 0.000 0.450 231 G N -0.214 108.546 108.800 -0.066 0.000 2.466 231 G HA2 0.043 4.003 3.960 0.000 0.000 0.316 231 G HA3 0.043 4.003 3.960 0.000 0.000 0.316 231 G C -0.485 174.183 174.900 -0.387 0.000 1.270 231 G CA 0.098 45.122 45.100 -0.126 0.000 0.982 231 G HN 0.691 nan 8.290 nan 0.000 0.506 232 K N -0.209 119.929 120.400 -0.437 0.000 3.335 232 K HA 0.296 4.616 4.320 0.000 0.000 0.179 232 K C 0.821 177.177 176.600 -0.405 0.000 1.179 232 K CA 0.906 56.812 56.287 -0.636 0.000 0.763 232 K CB -0.010 31.746 32.500 -1.239 0.000 1.022 232 K HN 0.737 nan 8.250 nan 0.000 0.560 233 E N 1.834 121.866 120.200 -0.279 0.000 2.172 233 E HA -0.377 3.973 4.350 0.000 0.000 0.213 233 E C 0.580 177.083 176.600 -0.162 0.000 1.051 233 E CA 2.231 58.520 56.400 -0.184 0.000 0.860 233 E CB 0.142 29.754 29.700 -0.147 0.000 0.755 233 E HN 0.531 nan 8.360 nan 0.000 0.462 234 K N -0.886 119.367 120.400 -0.246 0.000 2.242 234 K HA -0.175 4.145 4.320 0.000 0.000 0.206 234 K C 1.755 178.345 176.600 -0.017 0.000 1.045 234 K CA 1.818 57.968 56.287 -0.227 0.000 0.930 234 K CB -0.227 32.001 32.500 -0.454 0.000 0.726 234 K HN 0.361 nan 8.250 nan 0.000 0.462 235 F N -0.844 119.005 119.950 -0.169 0.000 2.728 235 F HA 0.093 4.620 4.527 -0.000 0.000 0.314 235 F C -0.127 175.564 175.800 -0.182 0.000 1.094 235 F CA -0.878 57.030 58.000 -0.152 0.000 1.217 235 F CB 0.724 39.542 39.000 -0.304 0.000 1.056 235 F HN -0.099 nan 8.300 nan 0.000 0.577 236 Q N 2.082 121.862 119.800 -0.033 0.000 2.418 236 Q HA -0.149 4.191 4.340 0.000 0.000 0.340 236 Q C -1.523 174.330 176.000 -0.244 0.000 1.428 236 Q CA 0.477 56.215 55.803 -0.109 0.000 0.874 236 Q CB -1.497 27.213 28.738 -0.045 0.000 1.094 236 Q HN 0.536 nan 8.270 nan 0.000 0.334 237 I N 4.250 124.652 120.570 -0.279 0.000 2.531 237 I HA 0.350 4.520 4.170 0.000 0.000 0.283 237 I C -2.098 173.876 176.117 -0.238 0.000 1.083 237 I CA -2.194 58.883 61.300 -0.372 0.000 1.071 237 I CB 1.911 39.789 38.000 -0.203 0.000 1.210 237 I HN 0.274 nan 8.210 nan 0.000 0.450 238 P HA -0.001 nan 4.420 nan 0.000 0.266 238 P C -1.956 175.332 177.300 -0.021 0.000 1.186 238 P CA -0.496 62.547 63.100 -0.095 0.000 0.767 238 P CB 0.126 31.799 31.700 -0.044 0.000 0.820 239 P HA -0.261 nan 4.420 nan 0.000 0.212 239 P C 0.183 177.522 177.300 0.065 0.000 1.128 239 P CA 1.711 64.821 63.100 0.018 0.000 0.961 239 P CB -0.211 31.495 31.700 0.011 0.000 0.782 240 N N -0.433 118.311 118.700 0.074 0.000 2.434 240 N HA 0.461 5.201 4.740 0.000 0.000 0.272 240 N C -1.407 174.192 175.510 0.148 0.000 1.040 240 N CA -0.138 52.973 53.050 0.102 0.000 0.956 240 N CB 0.267 38.803 38.487 0.081 0.000 1.108 240 N HN 0.087 nan 8.380 nan 0.000 0.481 241 A N 2.570 125.503 122.820 0.187 0.000 2.583 241 A HA 0.324 4.644 4.320 0.000 0.000 0.298 241 A C -1.206 176.526 177.584 0.247 0.000 1.055 241 A CA -0.955 51.252 52.037 0.284 0.000 0.714 241 A CB 0.586 19.849 19.000 0.438 0.000 1.277 241 A HN 0.756 nan 8.150 nan 0.000 0.406 242 E N 2.222 122.544 120.200 0.203 0.000 2.277 242 E HA 0.782 5.132 4.350 0.000 0.000 0.274 242 E C -0.974 175.732 176.600 0.178 0.000 1.022 242 E CA -0.628 55.864 56.400 0.153 0.000 0.853 242 E CB 1.335 31.090 29.700 0.091 0.000 1.086 242 E HN 0.544 nan 8.360 nan 0.000 0.397 243 L N 1.146 122.464 121.223 0.158 0.000 2.283 243 L HA 0.586 4.926 4.340 0.000 0.000 0.259 243 L C -0.403 176.511 176.870 0.072 0.000 1.027 243 L CA -1.192 53.727 54.840 0.130 0.000 0.828 243 L CB 2.189 44.298 42.059 0.083 0.000 1.380 243 L HN 0.624 nan 8.230 nan 0.000 0.425 244 K N 0.863 121.222 120.400 -0.069 0.000 2.565 244 K HA 0.464 4.784 4.320 0.000 0.000 0.249 244 K C -2.122 174.294 176.600 -0.306 0.000 0.958 244 K CA -0.476 55.758 56.287 -0.088 0.000 0.806 244 K CB 1.502 34.062 32.500 0.101 0.000 1.194 244 K HN 0.415 nan 8.250 nan 0.000 0.434 245 Y N 1.263 121.489 120.300 -0.123 0.000 2.509 245 Y HA 0.300 4.850 4.550 -0.000 0.000 0.341 245 Y C 0.009 175.823 175.900 -0.142 0.000 1.038 245 Y CA -0.686 57.316 58.100 -0.163 0.000 1.089 245 Y CB 2.205 40.586 38.460 -0.132 0.000 1.241 245 Y HN 0.447 nan 8.280 nan 0.000 0.468 246 E N 3.584 123.827 120.200 0.072 0.000 2.546 246 E HA 0.268 4.618 4.350 0.000 0.000 0.227 246 E C -1.118 175.509 176.600 0.045 0.000 1.009 246 E CA -0.213 56.218 56.400 0.051 0.000 0.813 246 E CB 0.726 30.478 29.700 0.088 0.000 1.269 246 E HN 0.479 nan 8.360 nan 0.000 0.432 247 L N 1.494 122.733 121.223 0.026 0.000 2.436 247 L HA 0.272 4.612 4.340 0.000 0.000 0.265 247 L C 0.491 177.360 176.870 -0.002 0.000 1.168 247 L CA -0.180 54.660 54.840 0.000 0.000 0.815 247 L CB 0.525 42.568 42.059 -0.027 0.000 1.109 247 L HN 0.502 nan 8.230 nan 0.000 0.462 248 H N 3.450 122.409 119.070 -0.184 0.000 2.974 248 H HA 0.218 4.774 4.556 0.000 0.000 0.285 248 H C -1.159 174.036 175.328 -0.222 0.000 1.227 248 H CA -1.118 54.709 56.048 -0.370 0.000 1.569 248 H CB 1.349 30.803 29.762 -0.513 0.000 1.648 248 H HN 0.398 nan 8.280 nan 0.000 0.521 249 L N 5.681 126.881 121.223 -0.037 0.000 2.565 249 L HA 0.082 4.422 4.340 0.000 0.000 0.275 249 L C 0.741 177.545 176.870 -0.111 0.000 1.137 249 L CA 0.554 55.336 54.840 -0.097 0.000 0.915 249 L CB 0.346 42.349 42.059 -0.092 0.000 1.232 249 L HN 0.657 nan 8.230 nan 0.000 0.473 250 K N 2.149 122.396 120.400 -0.254 0.000 2.029 250 K HA 0.115 4.435 4.320 0.000 0.000 0.205 250 K C 0.456 177.060 176.600 0.007 0.000 1.042 250 K CA 1.151 57.307 56.287 -0.219 0.000 0.949 250 K CB 0.094 32.417 32.500 -0.295 0.000 0.740 250 K HN 0.807 nan 8.250 nan 0.000 0.442 251 S N -0.811 114.928 115.700 0.065 0.000 2.672 251 S HA 0.644 5.114 4.470 0.000 0.000 0.271 251 S C -1.186 173.605 174.600 0.319 0.000 1.171 251 S CA -1.125 57.175 58.200 0.168 0.000 0.817 251 S CB 1.367 64.586 63.200 0.031 0.000 1.150 251 S HN 0.281 nan 8.310 nan 0.000 0.478 252 F N -1.877 118.034 119.950 -0.065 0.000 2.793 252 F HA 0.783 5.310 4.527 0.000 0.000 0.316 252 F C -1.608 174.157 175.800 -0.058 0.000 1.147 252 F CA -0.843 57.110 58.000 -0.079 0.000 0.930 252 F CB 1.108 40.054 39.000 -0.091 0.000 1.277 252 F HN 0.659 nan 8.300 nan 0.000 0.443 253 E N 2.490 122.638 120.200 -0.085 0.000 2.255 253 E HA 0.277 4.627 4.350 0.000 0.000 0.245 253 E C -0.830 175.751 176.600 -0.032 0.000 0.909 253 E CA -0.676 55.630 56.400 -0.157 0.000 0.747 253 E CB 0.798 30.442 29.700 -0.094 0.000 1.215 253 E HN 0.531 nan 8.360 nan 0.000 0.424 254 K N 1.835 122.207 120.400 -0.046 0.000 2.586 254 K HA 0.036 4.356 4.320 0.000 0.000 0.280 254 K C -0.088 176.524 176.600 0.020 0.000 0.972 254 K CA 0.342 56.679 56.287 0.083 0.000 1.040 254 K CB 0.483 33.017 32.500 0.057 0.000 0.870 254 K HN 0.613 nan 8.250 nan 0.000 0.497 255 A N 4.145 126.989 122.820 0.041 0.000 2.259 255 A HA 0.303 4.623 4.320 0.000 0.000 0.278 255 A C -0.321 177.245 177.584 -0.031 0.000 1.107 255 A CA -0.150 51.901 52.037 0.024 0.000 0.828 255 A CB 0.459 19.502 19.000 0.072 0.000 1.111 255 A HN 0.655 nan 8.150 nan 0.000 0.498 256 K N 0.792 121.148 120.400 -0.074 0.000 2.307 256 K HA 0.346 4.666 4.320 0.000 0.000 0.263 256 K C -0.947 175.528 176.600 -0.209 0.000 0.973 256 K CA -0.411 55.749 56.287 -0.212 0.000 0.846 256 K CB 1.402 33.714 32.500 -0.314 0.000 1.100 256 K HN 0.677 nan 8.250 nan 0.000 0.438 257 E N 0.592 120.617 120.200 -0.291 0.000 2.409 257 E HA -0.030 4.320 4.350 0.000 0.000 0.257 257 E C 1.053 177.449 176.600 -0.340 0.000 1.150 257 E CA 0.297 56.575 56.400 -0.202 0.000 0.942 257 E CB 0.891 30.498 29.700 -0.156 0.000 0.979 257 E HN 0.487 nan 8.360 nan 0.000 0.447 258 S N 2.038 117.711 115.700 -0.045 0.000 2.359 258 S HA -0.172 4.298 4.470 0.000 0.000 0.223 258 S C 1.666 176.192 174.600 -0.123 0.000 1.039 258 S CA 1.824 60.005 58.200 -0.031 0.000 1.042 258 S CB -0.404 62.916 63.200 0.201 0.000 0.915 258 S HN 0.731 nan 8.310 nan 0.000 0.439 259 W N 1.415 122.704 121.300 -0.018 0.000 2.331 259 W HA -0.107 4.553 4.660 0.000 0.000 0.291 259 W C 1.281 177.771 176.519 -0.049 0.000 1.214 259 W CA 1.146 58.472 57.345 -0.032 0.000 1.228 259 W CB -1.122 28.324 29.460 -0.022 0.000 1.135 259 W HN 0.435 nan 8.180 nan 0.000 0.537 260 E N 0.583 120.200 120.200 -0.973 0.000 2.472 260 E HA -0.021 4.329 4.350 0.000 0.000 0.200 260 E C 0.505 176.863 176.600 -0.404 0.000 1.046 260 E CA 0.533 56.417 56.400 -0.860 0.000 0.871 260 E CB -0.163 28.889 29.700 -1.080 0.000 0.806 260 E HN 0.308 nan 8.360 nan 0.000 0.533 261 M N 1.741 121.152 119.600 -0.315 0.000 2.253 261 M HA 0.201 4.681 4.480 0.000 0.000 0.314 261 M C -0.440 175.781 176.300 -0.132 0.000 1.019 261 M CA -1.075 54.082 55.300 -0.238 0.000 0.932 261 M CB 1.695 34.093 32.600 -0.337 0.000 1.606 261 M HN -0.107 nan 8.290 nan 0.000 0.430 262 N N 0.790 119.438 118.700 -0.087 0.000 2.379 262 N HA 0.288 5.028 4.740 0.000 0.000 0.260 262 N C 0.367 175.876 175.510 -0.001 0.000 1.254 262 N CA -0.556 52.471 53.050 -0.038 0.000 0.958 262 N CB 0.260 38.736 38.487 -0.017 0.000 1.208 262 N HN 0.551 nan 8.380 nan 0.000 0.532 263 S N -0.663 115.065 115.700 0.047 0.000 2.378 263 S HA -0.328 4.142 4.470 0.000 0.000 0.229 263 S C 1.428 176.152 174.600 0.205 0.000 1.052 263 S CA 1.791 60.121 58.200 0.217 0.000 1.084 263 S CB -0.673 62.696 63.200 0.282 0.000 0.950 263 S HN 0.793 nan 8.310 nan 0.000 0.440 264 E N 1.142 121.399 120.200 0.095 0.000 2.005 264 E HA -0.241 4.109 4.350 0.000 0.000 0.198 264 E C 2.063 178.669 176.600 0.010 0.000 1.010 264 E CA 1.585 58.011 56.400 0.044 0.000 0.825 264 E CB -0.196 29.513 29.700 0.015 0.000 0.769 264 E HN 0.628 nan 8.360 nan 0.000 0.456 265 E N 0.655 120.836 120.200 -0.031 0.000 2.048 265 E HA -0.262 4.088 4.350 0.000 0.000 0.202 265 E C 2.231 178.760 176.600 -0.119 0.000 1.021 265 E CA 1.612 57.957 56.400 -0.091 0.000 0.825 265 E CB -0.192 29.425 29.700 -0.138 0.000 0.756 265 E HN 0.214 nan 8.360 nan 0.000 0.454 266 K N 0.549 120.886 120.400 -0.104 0.000 2.089 266 K HA -0.197 4.123 4.320 0.000 0.000 0.210 266 K C 2.282 178.898 176.600 0.028 0.000 1.048 266 K CA 1.270 57.496 56.287 -0.101 0.000 0.926 266 K CB -0.292 32.236 32.500 0.046 0.000 0.714 266 K HN 0.153 nan 8.250 nan 0.000 0.448 267 L N 0.610 121.877 121.223 0.074 0.000 2.027 267 L HA -0.179 4.161 4.340 0.000 0.000 0.206 267 L C 2.674 179.559 176.870 0.025 0.000 1.074 267 L CA 1.242 56.113 54.840 0.052 0.000 0.745 267 L CB -0.388 41.671 42.059 0.000 0.000 0.898 267 L HN 0.295 nan 8.230 nan 0.000 0.433 268 E N -0.015 120.180 120.200 -0.008 0.000 2.017 268 E HA -0.308 4.042 4.350 0.000 0.000 0.193 268 E C 2.193 178.786 176.600 -0.012 0.000 0.997 268 E CA 1.382 57.773 56.400 -0.016 0.000 0.804 268 E CB 0.010 29.687 29.700 -0.038 0.000 0.757 268 E HN 0.244 nan 8.360 nan 0.000 0.448 269 Q N 0.496 120.250 119.800 -0.076 0.000 2.248 269 Q HA -0.129 4.211 4.340 0.000 0.000 0.208 269 Q C 2.020 178.098 176.000 0.130 0.000 0.984 269 Q CA 1.876 57.613 55.803 -0.110 0.000 0.875 269 Q CB -0.260 28.211 28.738 -0.445 0.000 0.910 269 Q HN 0.124 nan 8.270 nan 0.000 0.433 270 S N -1.306 114.520 115.700 0.211 0.000 2.395 270 S HA -0.064 4.406 4.470 0.000 0.000 0.225 270 S C 1.790 176.515 174.600 0.208 0.000 1.027 270 S CA 1.289 59.721 58.200 0.386 0.000 0.965 270 S CB -0.227 63.166 63.200 0.321 0.000 0.812 270 S HN 0.483 nan 8.310 nan 0.000 0.482 271 T N 2.503 117.129 114.554 0.119 0.000 2.867 271 T HA 0.108 4.458 4.350 0.000 0.000 0.268 271 T C 1.685 176.423 174.700 0.064 0.000 1.057 271 T CA 0.794 62.938 62.100 0.074 0.000 1.136 271 T CB -0.284 68.608 68.868 0.039 0.000 0.874 271 T HN 0.301 nan 8.240 nan 0.000 0.466 272 I N 0.516 121.125 120.570 0.066 0.000 2.202 272 I HA -0.106 4.064 4.170 0.000 0.000 0.242 272 I C 2.412 178.563 176.117 0.056 0.000 1.091 272 I CA 0.857 62.184 61.300 0.046 0.000 1.368 272 I CB -0.362 37.661 38.000 0.037 0.000 1.058 272 I HN 0.048 nan 8.210 nan 0.000 0.410 273 V N 1.145 121.127 119.914 0.113 0.000 2.720 273 V HA -0.276 3.844 4.120 0.000 0.000 0.256 273 V C 2.496 178.575 176.094 -0.025 0.000 1.082 273 V CA 1.681 64.026 62.300 0.074 0.000 1.101 273 V CB -0.619 31.295 31.823 0.151 0.000 0.693 273 V HN 0.400 nan 8.190 nan 0.000 0.479 274 K N 0.245 120.663 120.400 0.031 0.000 2.097 274 K HA -0.171 4.149 4.320 0.000 0.000 0.205 274 K C 2.246 178.850 176.600 0.008 0.000 1.050 274 K CA 1.625 57.939 56.287 0.047 0.000 0.938 274 K CB -0.084 32.488 32.500 0.121 0.000 0.718 274 K HN 0.583 nan 8.250 nan 0.000 0.442 275 E N 1.676 121.880 120.200 0.006 0.000 2.077 275 E HA -0.195 4.155 4.350 0.000 0.000 0.193 275 E C 1.927 178.492 176.600 -0.057 0.000 0.989 275 E CA 1.437 57.832 56.400 -0.009 0.000 0.800 275 E CB -0.493 nan 29.700 nan 0.000 0.746 275 E HN 0.446 nan 8.360 nan 0.000 0.452 276 R N -0.481 119.973 120.500 -0.077 0.000 2.083 276 R HA -0.066 4.274 4.340 0.000 0.000 0.237 276 R C 2.886 179.108 176.300 -0.131 0.000 1.137 276 R CA 1.159 57.183 56.100 -0.127 0.000 0.951 276 R CB -0.760 29.527 30.300 -0.021 0.000 0.851 276 R HN 0.460 nan 8.270 nan 0.000 0.434 277 G N 0.715 109.395 108.800 -0.201 0.000 2.503 277 G HA2 -0.356 3.604 3.960 0.000 0.000 0.221 277 G HA3 -0.356 3.604 3.960 0.000 0.000 0.221 277 G C 1.571 176.449 174.900 -0.037 0.000 1.131 277 G CA 1.670 46.512 45.100 -0.431 0.000 0.756 277 G HN 0.518 nan 8.290 nan 0.000 0.572 278 T N -1.457 113.127 114.554 0.050 0.000 2.857 278 T HA -0.011 4.339 4.350 0.000 0.000 0.266 278 T C 2.289 177.067 174.700 0.131 0.000 1.048 278 T CA 1.326 63.532 62.100 0.177 0.000 1.139 278 T CB -0.318 68.624 68.868 0.125 0.000 0.874 278 T HN 0.025 nan 8.240 nan 0.000 0.455 279 V N 0.583 120.476 119.914 -0.035 0.000 2.295 279 V HA -0.118 4.002 4.120 0.000 0.000 0.246 279 V C 2.410 178.444 176.094 -0.100 0.000 1.049 279 V CA 1.755 63.982 62.300 -0.123 0.000 1.024 279 V CB -0.973 30.676 31.823 -0.290 0.000 0.648 279 V HN 0.535 nan 8.190 nan 0.000 0.447 280 Y N -1.076 119.230 120.300 0.012 0.000 2.151 280 Y HA -0.327 4.223 4.550 0.000 0.000 0.284 280 Y C 2.323 178.216 175.900 -0.012 0.000 1.166 280 Y CA 2.316 60.406 58.100 -0.017 0.000 1.163 280 Y CB -0.430 38.015 38.460 -0.024 0.000 0.974 280 Y HN 0.289 nan 8.280 nan 0.000 0.511 281 F N 1.235 121.270 119.950 0.141 0.000 2.206 281 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 281 F C 2.394 178.232 175.800 0.063 0.000 1.090 281 F CA 1.517 59.605 58.000 0.148 0.000 1.323 281 F CB -0.239 38.929 39.000 0.280 0.000 1.028 281 F HN -0.144 nan 8.300 nan 0.000 0.492 282 K N 0.591 121.060 120.400 0.115 0.000 2.211 282 K HA -0.141 4.179 4.320 0.000 0.000 0.203 282 K C 1.232 177.757 176.600 -0.126 0.000 1.050 282 K CA 1.631 57.922 56.287 0.005 0.000 0.945 282 K CB -0.268 32.278 32.500 0.076 0.000 0.732 282 K HN 0.386 nan 8.250 nan 0.000 0.451 283 E N -0.425 119.689 120.200 -0.144 0.000 2.465 283 E HA 0.048 4.398 4.350 0.000 0.000 0.191 283 E C 0.471 176.898 176.600 -0.288 0.000 1.053 283 E CA 0.305 56.610 56.400 -0.159 0.000 0.869 283 E CB 0.393 30.037 29.700 -0.093 0.000 0.977 283 E HN 0.610 nan 8.360 nan 0.000 0.483 284 G N 2.532 111.007 108.800 -0.541 0.000 2.155 284 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 284 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 284 G C 0.326 174.596 174.900 -1.049 0.000 0.983 284 G CA 0.212 44.714 45.100 -0.996 0.000 0.676 284 G HN 0.223 nan 8.290 nan 0.000 0.528 285 K N 0.535 120.580 120.400 -0.592 0.000 3.006 285 K HA 0.343 4.663 4.320 0.000 0.000 0.262 285 K C 1.123 177.579 176.600 -0.240 0.000 1.289 285 K CA -0.464 55.640 56.287 -0.305 0.000 1.245 285 K CB -0.192 32.279 32.500 -0.049 0.000 1.614 285 K HN 0.538 nan 8.250 nan 0.000 0.322 286 Y N 1.106 121.401 120.300 -0.008 0.000 2.139 286 Y HA -0.323 4.227 4.550 -0.000 0.000 0.282 286 Y C 2.095 177.991 175.900 -0.007 0.000 1.179 286 Y CA 1.115 59.233 58.100 0.030 0.000 1.161 286 Y CB -0.159 38.301 38.460 0.001 0.000 0.970 286 Y HN 0.226 nan 8.280 nan 0.000 0.511 287 K N 0.141 120.583 120.400 0.070 0.000 2.097 287 K HA -0.205 4.115 4.320 0.000 0.000 0.205 287 K C 1.985 178.536 176.600 -0.081 0.000 1.050 287 K CA 1.519 57.804 56.287 -0.004 0.000 0.938 287 K CB -0.292 32.195 32.500 -0.021 0.000 0.718 287 K HN 0.471 nan 8.250 nan 0.000 0.442 288 Q N 0.199 119.895 119.800 -0.173 0.000 2.230 288 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 288 Q C 2.060 177.832 176.000 -0.381 0.000 0.963 288 Q CA 1.136 56.698 55.803 -0.401 0.000 0.866 288 Q CB -0.059 28.236 28.738 -0.737 0.000 0.931 288 Q HN 0.322 nan 8.270 nan 0.000 0.452 289 A N 0.797 123.555 122.820 -0.103 0.000 1.877 289 A HA -0.175 4.145 4.320 0.000 0.000 0.216 289 A C 2.013 179.626 177.584 0.049 0.000 1.186 289 A CA 1.073 53.152 52.037 0.070 0.000 0.620 289 A CB -0.726 18.501 19.000 0.379 0.000 0.822 289 A HN 0.309 nan 8.150 nan 0.000 0.443 290 L N -0.547 120.719 121.223 0.071 0.000 1.990 290 L HA -0.265 4.075 4.340 0.000 0.000 0.213 290 L C 2.623 179.482 176.870 -0.018 0.000 1.072 290 L CA 1.514 56.379 54.840 0.041 0.000 0.755 290 L CB -0.792 41.237 42.059 -0.050 0.000 0.889 290 L HN 0.388 nan 8.230 nan 0.000 0.432 291 L N -0.796 120.375 121.223 -0.087 0.000 2.051 291 L HA -0.284 4.056 4.340 0.000 0.000 0.214 291 L C 2.976 179.756 176.870 -0.149 0.000 1.076 291 L CA 1.300 56.069 54.840 -0.118 0.000 0.758 291 L CB -0.552 41.417 42.059 -0.151 0.000 0.890 291 L HN 0.431 nan 8.230 nan 0.000 0.433 292 Q N -0.596 119.092 119.800 -0.188 0.000 1.965 292 Q HA -0.195 4.145 4.340 0.000 0.000 0.200 292 Q C 2.140 177.996 176.000 -0.240 0.000 0.981 292 Q CA 1.869 57.527 55.803 -0.242 0.000 0.834 292 Q CB -0.924 27.622 28.738 -0.319 0.000 0.900 292 Q HN 0.529 nan 8.270 nan 0.000 0.426 293 Y N 1.413 121.667 120.300 -0.076 0.000 2.228 293 Y HA -0.242 4.308 4.550 0.000 0.000 0.285 293 Y C 2.405 178.211 175.900 -0.156 0.000 1.178 293 Y CA 1.055 59.092 58.100 -0.105 0.000 1.202 293 Y CB -0.082 38.325 38.460 -0.087 0.000 0.974 293 Y HN 0.145 nan 8.280 nan 0.000 0.527 294 K N 0.374 120.766 120.400 -0.013 0.000 2.148 294 K HA -0.149 4.171 4.320 0.000 0.000 0.204 294 K C 1.857 178.321 176.600 -0.227 0.000 1.050 294 K CA 1.182 57.419 56.287 -0.084 0.000 0.942 294 K CB -0.124 32.340 32.500 -0.059 0.000 0.724 294 K HN 0.366 nan 8.250 nan 0.000 0.446 295 K N 0.947 121.123 120.400 -0.374 0.000 2.009 295 K HA -0.135 4.185 4.320 0.000 0.000 0.210 295 K C 2.142 178.226 176.600 -0.860 0.000 1.049 295 K CA 1.478 57.289 56.287 -0.793 0.000 0.929 295 K CB -0.344 31.509 32.500 -1.077 0.000 0.714 295 K HN 0.080 nan 8.250 nan 0.000 0.440 296 I N 1.113 121.389 120.570 -0.490 0.000 2.087 296 I HA -0.344 3.826 4.170 0.000 0.000 0.240 296 I C 2.296 178.376 176.117 -0.063 0.000 1.054 296 I CA 1.429 62.644 61.300 -0.141 0.000 1.311 296 I CB -0.709 37.292 38.000 0.001 0.000 1.024 296 I HN -0.056 nan 8.210 nan 0.000 0.402 297 V N -0.000 119.851 119.914 -0.104 0.000 2.546 297 V HA -0.311 3.809 4.120 0.000 0.000 0.254 297 V C 2.548 178.653 176.094 0.019 0.000 1.076 297 V CA 2.227 64.497 62.300 -0.050 0.000 1.087 297 V CB -0.695 31.075 31.823 -0.089 0.000 0.674 297 V HN 0.471 nan 8.190 nan 0.000 0.470 298 S N -1.417 114.237 115.700 -0.077 0.000 2.348 298 S HA -0.126 4.344 4.470 0.000 0.000 0.219 298 S C 1.703 176.372 174.600 0.115 0.000 1.033 298 S CA 1.038 59.218 58.200 -0.034 0.000 0.974 298 S CB -0.274 62.818 63.200 -0.181 0.000 0.868 298 S HN 0.667 nan 8.310 nan 0.000 0.459 299 W N 1.027 122.373 121.300 0.076 0.000 2.338 299 W HA 0.056 4.716 4.660 -0.000 0.000 0.304 299 W C 1.431 178.020 176.519 0.117 0.000 1.212 299 W CA 0.302 57.692 57.345 0.076 0.000 1.264 299 W CB -1.160 28.335 29.460 0.059 0.000 1.142 299 W HN 0.322 nan 8.180 nan 0.000 0.512 300 L N 0.949 122.404 121.223 0.386 0.000 2.645 300 L HA -0.032 4.308 4.340 0.000 0.000 0.235 300 L C 2.175 179.211 176.870 0.276 0.000 1.150 300 L CA 0.951 55.998 54.840 0.345 0.000 0.911 300 L CB -1.455 40.798 42.059 0.323 0.000 1.077 300 L HN 0.183 nan 8.230 nan 0.000 0.438 301 E N -1.736 118.625 120.200 0.269 0.000 2.060 301 E HA -0.175 4.175 4.350 0.000 0.000 0.189 301 E C 1.133 177.877 176.600 0.240 0.000 0.974 301 E CA 1.199 57.758 56.400 0.265 0.000 0.808 301 E CB -0.293 29.612 29.700 0.343 0.000 0.768 301 E HN 0.368 nan 8.360 nan 0.000 0.453 302 Y N 0.785 121.130 120.300 0.073 0.000 2.467 302 Y HA 0.268 4.818 4.550 0.000 0.000 0.250 302 Y C 0.206 176.093 175.900 -0.022 0.000 1.155 302 Y CA -0.499 57.622 58.100 0.035 0.000 1.249 302 Y CB 0.593 39.077 38.460 0.041 0.000 1.146 302 Y HN 0.023 nan 8.280 nan 0.000 0.524 303 E N 0.818 121.064 120.200 0.078 0.000 2.351 303 E HA 0.053 4.403 4.350 0.000 0.000 0.266 303 E C 0.750 177.146 176.600 -0.340 0.000 1.031 303 E CA 0.522 56.801 56.400 -0.203 0.000 0.911 303 E CB 0.698 30.179 29.700 -0.365 0.000 0.986 303 E HN 0.255 nan 8.360 nan 0.000 0.446 304 S N 1.417 116.926 115.700 -0.318 0.000 2.670 304 S HA -0.037 4.433 4.470 0.000 0.000 0.241 304 S C 1.211 175.697 174.600 -0.191 0.000 1.077 304 S CA 0.160 58.240 58.200 -0.199 0.000 0.899 304 S CB -0.364 62.794 63.200 -0.071 0.000 0.835 304 S HN 0.411 nan 8.310 nan 0.000 0.481 305 S N 1.666 117.237 115.700 -0.215 0.000 2.988 305 S HA 0.214 4.684 4.470 0.000 0.000 0.237 305 S C 0.450 175.035 174.600 -0.026 0.000 0.989 305 S CA -0.442 57.699 58.200 -0.099 0.000 1.054 305 S CB -1.433 61.721 63.200 -0.076 0.000 0.818 305 S HN 0.444 nan 8.310 nan 0.000 0.526 306 F N 2.362 122.329 119.950 0.029 0.000 1.983 306 F HA 0.302 4.829 4.527 0.000 0.000 0.219 306 F C 1.184 176.995 175.800 0.019 0.000 0.907 306 F CA 0.208 58.223 58.000 0.025 0.000 1.180 306 F CB 0.143 39.161 39.000 0.029 0.000 2.003 306 F HN 0.449 nan 8.300 nan 0.000 0.563 307 S N -0.872 114.988 115.700 0.267 0.000 2.194 307 S HA 0.157 4.627 4.470 0.000 0.000 0.249 307 S C -0.680 173.960 174.600 0.066 0.000 0.777 307 S CA -0.626 57.651 58.200 0.127 0.000 0.947 307 S CB -0.301 62.960 63.200 0.101 0.000 1.282 307 S HN 0.821 nan 8.310 nan 0.000 0.383 308 N N 1.740 120.473 118.700 0.055 0.000 1.879 308 N HA -0.432 4.308 4.740 0.000 0.000 0.133 308 N C 1.176 176.681 175.510 -0.009 0.000 0.197 308 N CA 2.548 55.611 53.050 0.022 0.000 1.443 308 N CB -0.933 37.566 38.487 0.020 0.000 1.134 308 N HN 0.733 nan 8.380 nan 0.000 0.591 309 E N 0.937 121.132 120.200 -0.007 0.000 2.048 309 E HA -0.206 4.144 4.350 0.000 0.000 0.202 309 E C 1.919 178.475 176.600 -0.073 0.000 1.021 309 E CA 1.940 58.324 56.400 -0.028 0.000 0.825 309 E CB -0.177 29.515 29.700 -0.014 0.000 0.756 309 E HN 0.544 nan 8.360 nan 0.000 0.454 310 E N 0.123 120.275 120.200 -0.080 0.000 2.046 310 E HA -0.106 4.244 4.350 0.000 0.000 0.190 310 E C 2.181 178.522 176.600 -0.431 0.000 0.982 310 E CA 0.774 57.039 56.400 -0.224 0.000 0.800 310 E CB -0.253 29.384 29.700 -0.106 0.000 0.756 310 E HN 0.272 nan 8.360 nan 0.000 0.449 311 A N 2.223 124.914 122.820 -0.214 0.000 1.958 311 A HA -0.307 4.013 4.320 0.000 0.000 0.221 311 A C 2.194 179.683 177.584 -0.159 0.000 1.178 311 A CA 2.239 54.191 52.037 -0.141 0.000 0.642 311 A CB -0.710 18.329 19.000 0.065 0.000 0.816 311 A HN 0.425 nan 8.150 nan 0.000 0.453 312 Q N -1.748 117.980 119.800 -0.119 0.000 2.402 312 Q HA 0.063 4.403 4.340 0.000 0.000 0.206 312 Q C 1.704 177.640 176.000 -0.107 0.000 0.919 312 Q CA 1.107 56.860 55.803 -0.082 0.000 0.923 312 Q CB -0.142 28.572 28.738 -0.041 0.000 1.048 312 Q HN 0.428 nan 8.270 nan 0.000 0.515 313 K N 1.743 122.046 120.400 -0.162 0.000 2.155 313 K HA 0.039 4.359 4.320 0.000 0.000 0.203 313 K C 1.886 178.386 176.600 -0.167 0.000 1.052 313 K CA 1.339 57.541 56.287 -0.143 0.000 0.948 313 K CB -0.381 32.025 32.500 -0.157 0.000 0.728 313 K HN 0.285 nan 8.250 nan 0.000 0.448 314 A N 0.327 122.972 122.820 -0.293 0.000 2.066 314 A HA -0.118 4.202 4.320 0.000 0.000 0.218 314 A C 2.085 179.625 177.584 -0.074 0.000 1.157 314 A CA 1.331 53.217 52.037 -0.251 0.000 0.670 314 A CB -0.442 18.220 19.000 -0.564 0.000 0.804 314 A HN 0.549 nan 8.150 nan 0.000 0.453 315 Q N -0.392 119.372 119.800 -0.061 0.000 2.096 315 Q HA 0.008 4.348 4.340 0.000 0.000 0.197 315 Q C 2.083 178.085 176.000 0.003 0.000 0.964 315 Q CA 1.179 56.983 55.803 0.001 0.000 0.838 315 Q CB -0.317 28.425 28.738 0.006 0.000 0.906 315 Q HN 0.525 nan 8.270 nan 0.000 0.444 316 A N 0.713 123.523 122.820 -0.017 0.000 2.019 316 A HA -0.142 4.178 4.320 0.000 0.000 0.219 316 A C 1.896 179.474 177.584 -0.010 0.000 1.164 316 A CA 0.892 52.922 52.037 -0.012 0.000 0.644 316 A CB -0.427 18.561 19.000 -0.020 0.000 0.805 316 A HN 0.438 nan 8.150 nan 0.000 0.449 317 L N -0.178 121.038 121.223 -0.011 0.000 2.007 317 L HA -0.052 4.288 4.340 0.000 0.000 0.205 317 L C 2.554 179.421 176.870 -0.005 0.000 1.073 317 L CA 1.727 56.570 54.840 0.004 0.000 0.744 317 L CB -0.924 41.146 42.059 0.018 0.000 0.898 317 L HN 0.365 nan 8.230 nan 0.000 0.435 318 R N -0.855 119.647 120.500 0.004 0.000 2.094 318 R HA -0.229 4.111 4.340 0.000 0.000 0.239 318 R C 2.127 178.399 176.300 -0.046 0.000 1.137 318 R CA 1.777 57.859 56.100 -0.031 0.000 0.943 318 R CB -1.102 29.237 30.300 0.066 0.000 0.850 318 R HN 0.264 nan 8.270 nan 0.000 0.433 319 L N 1.089 122.337 121.223 0.041 0.000 2.013 319 L HA -0.186 4.154 4.340 0.000 0.000 0.212 319 L C 2.339 179.204 176.870 -0.007 0.000 1.073 319 L CA 2.183 57.061 54.840 0.064 0.000 0.753 319 L CB -0.656 41.427 42.059 0.041 0.000 0.890 319 L HN 0.187 nan 8.230 nan 0.000 0.432 320 A N -1.510 121.286 122.820 -0.040 0.000 1.933 320 A HA -0.183 4.137 4.320 0.000 0.000 0.218 320 A C 2.386 179.880 177.584 -0.150 0.000 1.175 320 A CA 1.960 53.950 52.037 -0.077 0.000 0.628 320 A CB -0.955 18.019 19.000 -0.042 0.000 0.814 320 A HN 0.566 nan 8.150 nan 0.000 0.444 321 S N -0.845 114.764 115.700 -0.152 0.000 2.348 321 S HA -0.170 4.300 4.470 0.000 0.000 0.221 321 S C 1.804 176.221 174.600 -0.306 0.000 1.033 321 S CA 1.690 59.752 58.200 -0.229 0.000 1.010 321 S CB -0.564 62.494 63.200 -0.236 0.000 0.891 321 S HN 0.811 nan 8.310 nan 0.000 0.442 322 H N 0.454 119.480 119.070 -0.072 0.000 2.352 322 H HA -0.023 4.533 4.556 -0.000 0.000 0.299 322 H C 1.966 177.227 175.328 -0.111 0.000 1.097 322 H CA 1.149 57.158 56.048 -0.066 0.000 1.311 322 H CB -0.163 29.578 29.762 -0.033 0.000 1.377 322 H HN 0.117 nan 8.280 nan 0.000 0.504 323 L N 0.872 122.073 121.223 -0.036 0.000 2.079 323 L HA -0.195 4.145 4.340 0.000 0.000 0.210 323 L C 1.820 178.559 176.870 -0.217 0.000 1.081 323 L CA 1.497 56.278 54.840 -0.099 0.000 0.752 323 L CB -0.758 41.235 42.059 -0.110 0.000 0.896 323 L HN 0.400 nan 8.230 nan 0.000 0.433 324 N N -1.005 117.461 118.700 -0.391 0.000 2.207 324 N HA -0.084 4.656 4.740 0.000 0.000 0.182 324 N C 1.791 177.004 175.510 -0.495 0.000 1.020 324 N CA 0.658 53.312 53.050 -0.660 0.000 0.858 324 N CB -0.048 37.587 38.487 -1.421 0.000 0.991 324 N HN 0.157 nan 8.380 nan 0.000 0.427 325 L N 1.585 122.612 121.223 -0.326 0.000 2.012 325 L HA -0.104 4.236 4.340 0.000 0.000 0.210 325 L C 2.466 179.329 176.870 -0.011 0.000 1.073 325 L CA 1.353 56.120 54.840 -0.122 0.000 0.748 325 L CB -1.710 40.384 42.059 0.058 0.000 0.891 325 L HN 0.072 nan 8.230 nan 0.000 0.431 326 A N -0.464 122.377 122.820 0.034 0.000 1.892 326 A HA -0.318 4.002 4.320 0.000 0.000 0.218 326 A C 2.413 179.998 177.584 0.001 0.000 1.188 326 A CA 2.339 54.416 52.037 0.066 0.000 0.631 326 A CB -0.624 18.384 19.000 0.012 0.000 0.822 326 A HN 0.454 nan 8.150 nan 0.000 0.447 327 M N -0.835 118.706 119.600 -0.099 0.000 2.149 327 M HA -0.213 4.267 4.480 0.000 0.000 0.261 327 M C 2.125 178.389 176.300 -0.060 0.000 1.064 327 M CA 2.167 57.395 55.300 -0.121 0.000 1.102 327 M CB -0.403 32.020 32.600 -0.296 0.000 1.369 327 M HN 0.520 nan 8.290 nan 0.000 0.408 328 C N -0.291 118.963 119.300 -0.077 0.000 2.466 328 C HA -0.101 4.359 4.460 0.000 0.000 0.278 328 C C 2.304 177.206 174.990 -0.147 0.000 1.288 328 C CA 1.003 60.016 59.018 -0.008 0.000 1.722 328 C CB -1.580 26.171 27.740 0.018 0.000 2.017 328 C HN 0.627 nan 8.230 nan 0.000 0.488 329 H N 0.197 119.221 119.070 -0.077 0.000 2.387 329 H HA -0.061 4.495 4.556 0.000 0.000 0.299 329 H C 2.142 177.310 175.328 -0.266 0.000 1.090 329 H CA 1.307 57.268 56.048 -0.144 0.000 1.332 329 H CB -0.107 29.584 29.762 -0.119 0.000 1.386 329 H HN 0.370 nan 8.280 nan 0.000 0.516 330 L N 0.134 121.299 121.223 -0.097 0.000 2.046 330 L HA -0.189 4.151 4.340 0.000 0.000 0.208 330 L C 2.281 179.009 176.870 -0.238 0.000 1.077 330 L CA 1.106 55.842 54.840 -0.174 0.000 0.747 330 L CB -0.152 41.903 42.059 -0.008 0.000 0.896 330 L HN 0.130 nan 8.230 nan 0.000 0.432 331 K N 0.227 120.467 120.400 -0.266 0.000 2.148 331 K HA -0.052 4.268 4.320 0.000 0.000 0.204 331 K C 1.681 178.050 176.600 -0.386 0.000 1.050 331 K CA 1.087 57.096 56.287 -0.465 0.000 0.942 331 K CB -0.142 31.703 32.500 -1.091 0.000 0.724 331 K HN 0.200 nan 8.250 nan 0.000 0.446 332 L N 0.964 122.015 121.223 -0.288 0.000 2.612 332 L HA 0.053 4.393 4.340 0.000 0.000 0.230 332 L C -0.078 176.665 176.870 -0.212 0.000 1.140 332 L CA 0.076 54.821 54.840 -0.159 0.000 0.896 332 L CB -0.127 41.891 42.059 -0.069 0.000 1.065 332 L HN 0.275 nan 8.230 nan 0.000 0.447 333 Q N -1.046 118.517 119.800 -0.396 0.000 2.480 333 Q HA -0.228 4.112 4.340 0.000 0.000 0.265 333 Q C 0.518 176.060 176.000 -0.764 0.000 1.072 333 Q CA 0.925 56.313 55.803 -0.691 0.000 1.018 333 Q CB -1.750 26.892 28.738 -0.159 0.000 1.433 333 Q HN 0.535 nan 8.270 nan 0.000 0.513 334 A N 0.026 122.506 122.820 -0.567 0.000 3.175 334 A HA 0.497 4.817 4.320 0.000 0.000 0.289 334 A C 0.793 178.175 177.584 -0.335 0.000 1.429 334 A CA -0.521 51.343 52.037 -0.288 0.000 1.155 334 A CB -0.741 18.235 19.000 -0.039 0.000 1.169 334 A HN 0.266 nan 8.150 nan 0.000 0.574 335 F N 0.357 120.290 119.950 -0.027 0.000 2.161 335 F HA -0.213 4.314 4.527 0.000 0.000 0.300 335 F C 2.747 178.484 175.800 -0.105 0.000 1.089 335 F CA 1.825 59.790 58.000 -0.059 0.000 1.282 335 F CB -0.280 38.692 39.000 -0.047 0.000 1.010 335 F HN 0.513 nan 8.300 nan 0.000 0.485 336 S N 0.266 115.995 115.700 0.048 0.000 2.356 336 S HA -0.172 4.298 4.470 0.000 0.000 0.223 336 S C 2.285 176.808 174.600 -0.128 0.000 1.032 336 S CA 1.148 59.332 58.200 -0.026 0.000 1.005 336 S CB -0.557 62.632 63.200 -0.019 0.000 0.867 336 S HN 0.297 nan 8.310 nan 0.000 0.449 337 A N 1.248 123.919 122.820 -0.247 0.000 1.969 337 A HA 0.301 4.621 4.320 0.000 0.000 0.218 337 A C 2.458 179.777 177.584 -0.441 0.000 1.169 337 A CA 1.679 53.438 52.037 -0.463 0.000 0.635 337 A CB -1.303 17.142 19.000 -0.926 0.000 0.810 337 A HN 0.794 nan 8.150 nan 0.000 0.445 338 A N 0.105 122.745 122.820 -0.299 0.000 1.902 338 A HA -0.108 4.212 4.320 0.000 0.000 0.217 338 A C 2.085 179.610 177.584 -0.097 0.000 1.181 338 A CA 1.580 53.555 52.037 -0.102 0.000 0.623 338 A CB -0.584 18.398 19.000 -0.030 0.000 0.818 338 A HN 0.497 nan 8.150 nan 0.000 0.443 339 I N -0.538 119.955 120.570 -0.129 0.000 2.315 339 I HA -0.229 3.941 4.170 0.000 0.000 0.248 339 I C 2.442 178.486 176.117 -0.123 0.000 1.117 339 I CA 1.363 62.564 61.300 -0.165 0.000 1.404 339 I CB -0.351 37.521 38.000 -0.213 0.000 1.071 339 I HN 0.425 nan 8.210 nan 0.000 0.419 340 E N 0.262 120.393 120.200 -0.115 0.000 2.106 340 E HA -0.154 4.196 4.350 0.000 0.000 0.192 340 E C 2.316 178.861 176.600 -0.092 0.000 0.984 340 E CA 1.302 57.644 56.400 -0.097 0.000 0.806 340 E CB -0.009 29.633 29.700 -0.096 0.000 0.750 340 E HN 0.360 nan 8.360 nan 0.000 0.458 341 S N 0.209 115.870 115.700 -0.065 0.000 2.387 341 S HA -0.118 4.352 4.470 0.000 0.000 0.226 341 S C 2.077 176.655 174.600 -0.036 0.000 1.026 341 S CA 0.498 58.696 58.200 -0.004 0.000 0.972 341 S CB -0.133 63.128 63.200 0.101 0.000 0.814 341 S HN 0.381 nan 8.310 nan 0.000 0.477 342 C N 1.977 121.248 119.300 -0.050 0.000 2.422 342 C HA -0.028 4.432 4.460 0.000 0.000 0.279 342 C C 2.383 177.332 174.990 -0.069 0.000 1.305 342 C CA 0.546 59.533 59.018 -0.052 0.000 1.757 342 C CB -1.715 25.982 27.740 -0.071 0.000 1.962 342 C HN 0.643 nan 8.230 nan 0.000 0.499 343 N N 0.422 119.068 118.700 -0.089 0.000 2.135 343 N HA -0.127 4.613 4.740 0.000 0.000 0.186 343 N C 1.713 177.141 175.510 -0.137 0.000 1.027 343 N CA 0.773 53.769 53.050 -0.090 0.000 0.849 343 N CB -0.127 38.313 38.487 -0.078 0.000 1.002 343 N HN 0.271 nan 8.380 nan 0.000 0.425 344 K N 1.078 121.341 120.400 -0.228 0.000 2.360 344 K HA 0.034 4.354 4.320 0.000 0.000 0.201 344 K C 1.409 177.751 176.600 -0.430 0.000 1.046 344 K CA 0.598 56.619 56.287 -0.443 0.000 0.945 344 K CB -0.065 31.964 32.500 -0.785 0.000 0.750 344 K HN 0.174 nan 8.250 nan 0.000 0.464 345 A N -0.511 122.195 122.820 -0.192 0.000 1.887 345 A HA 0.036 4.356 4.320 0.000 0.000 0.210 345 A C 1.629 179.203 177.584 -0.017 0.000 1.221 345 A CA 0.416 52.441 52.037 -0.020 0.000 0.635 345 A CB -0.415 18.609 19.000 0.041 0.000 0.881 345 A HN 0.182 nan 8.150 nan 0.000 0.456 346 L N 0.818 122.023 121.223 -0.031 0.000 2.263 346 L HA -0.165 4.175 4.340 0.000 0.000 0.216 346 L C 2.085 178.946 176.870 -0.014 0.000 1.111 346 L CA 1.703 56.534 54.840 -0.014 0.000 0.773 346 L CB -1.011 41.037 42.059 -0.018 0.000 0.906 346 L HN 0.503 nan 8.230 nan 0.000 0.439 347 E N -1.147 119.033 120.200 -0.034 0.000 2.204 347 E HA -0.151 4.199 4.350 0.000 0.000 0.194 347 E C 2.071 178.669 176.600 -0.004 0.000 0.989 347 E CA 0.703 57.087 56.400 -0.026 0.000 0.824 347 E CB 0.020 29.690 29.700 -0.049 0.000 0.756 347 E HN 0.480 nan 8.360 nan 0.000 0.477 348 L N -0.313 120.915 121.223 0.008 0.000 2.408 348 L HA 0.116 4.456 4.340 0.000 0.000 0.215 348 L C 0.908 177.793 176.870 0.025 0.000 1.081 348 L CA 0.239 55.095 54.840 0.026 0.000 0.840 348 L CB 0.574 42.664 42.059 0.052 0.000 1.002 348 L HN -0.051 nan 8.230 nan 0.000 0.468 349 D N -0.491 119.923 120.400 0.024 0.000 2.621 349 D HA 0.047 4.687 4.640 0.000 0.000 0.274 349 D C 0.922 177.243 176.300 0.034 0.000 1.215 349 D CA 0.041 54.059 54.000 0.030 0.000 0.810 349 D CB 1.005 41.824 40.800 0.031 0.000 1.248 349 D HN -0.172 nan 8.370 nan 0.000 0.517 350 S N 1.827 117.545 115.700 0.029 0.000 2.421 350 S HA -0.212 4.258 4.470 0.000 0.000 0.239 350 S C 1.187 175.817 174.600 0.049 0.000 1.054 350 S CA 1.435 59.653 58.200 0.029 0.000 1.035 350 S CB -0.049 63.164 63.200 0.023 0.000 0.840 350 S HN 0.461 nan 8.310 nan 0.000 0.475 351 N N 1.506 120.250 118.700 0.073 0.000 2.238 351 N HA 0.106 4.846 4.740 0.000 0.000 0.222 351 N C -0.274 175.345 175.510 0.182 0.000 1.133 351 N CA -0.096 53.032 53.050 0.129 0.000 0.854 351 N CB -0.333 38.231 38.487 0.128 0.000 1.041 351 N HN 0.413 nan 8.380 nan 0.000 0.510 352 N N 2.058 120.816 118.700 0.097 0.000 2.411 352 N HA -0.103 4.637 4.740 0.000 0.000 0.265 352 N C 1.103 176.613 175.510 -0.000 0.000 1.266 352 N CA 0.419 53.495 53.050 0.044 0.000 0.889 352 N CB 1.001 39.497 38.487 0.016 0.000 1.069 352 N HN 0.300 nan 8.380 nan 0.000 0.476 353 E N 4.151 124.249 120.200 -0.170 0.000 2.051 353 E HA -0.203 4.147 4.350 0.000 0.000 0.192 353 E C 1.022 177.573 176.600 -0.082 0.000 0.991 353 E CA 1.281 57.490 56.400 -0.319 0.000 0.799 353 E CB 0.234 29.424 29.700 -0.850 0.000 0.748 353 E HN 0.586 nan 8.360 nan 0.000 0.449 354 K N -0.242 120.101 120.400 -0.096 0.000 2.062 354 K HA -0.043 4.277 4.320 0.000 0.000 0.205 354 K C 2.160 178.777 176.600 0.029 0.000 1.051 354 K CA 0.872 57.137 56.287 -0.036 0.000 0.941 354 K CB -0.302 32.144 32.500 -0.090 0.000 0.719 354 K HN 0.229 nan 8.250 nan 0.000 0.440 355 G N 1.893 110.692 108.800 -0.000 0.000 2.586 355 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 355 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 355 G C 1.477 176.383 174.900 0.010 0.000 1.216 355 G CA 0.975 46.077 45.100 0.003 0.000 0.786 355 G HN 0.109 nan 8.290 nan 0.000 0.583 356 L N -0.937 120.298 121.223 0.021 0.000 2.042 356 L HA -0.001 4.339 4.340 0.000 0.000 0.210 356 L C 2.613 179.457 176.870 -0.043 0.000 1.076 356 L CA 1.074 55.908 54.840 -0.009 0.000 0.749 356 L CB -0.377 41.700 42.059 0.030 0.000 0.893 356 L HN 0.274 nan 8.230 nan 0.000 0.432 357 F N 0.428 120.338 119.950 -0.068 0.000 2.186 357 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 357 F C 2.644 178.436 175.800 -0.014 0.000 1.090 357 F CA 1.298 59.293 58.000 -0.007 0.000 1.307 357 F CB 0.038 39.072 39.000 0.058 0.000 1.019 357 F HN -0.129 nan 8.300 nan 0.000 0.489 358 R N -0.453 120.203 120.500 0.260 0.000 2.153 358 R HA -0.068 4.272 4.340 0.000 0.000 0.218 358 R C 2.304 178.613 176.300 0.016 0.000 1.072 358 R CA 0.973 57.179 56.100 0.176 0.000 0.990 358 R CB -0.293 30.066 30.300 0.099 0.000 0.889 358 R HN 0.238 nan 8.270 nan 0.000 0.452 359 R N 0.351 120.799 120.500 -0.085 0.000 2.090 359 R HA -0.058 4.282 4.340 0.000 0.000 0.228 359 R C 2.171 178.298 176.300 -0.288 0.000 1.110 359 R CA 1.404 57.384 56.100 -0.200 0.000 0.973 359 R CB -0.322 29.867 30.300 -0.185 0.000 0.869 359 R HN 0.277 nan 8.270 nan 0.000 0.440 360 G N 0.823 109.362 108.800 -0.435 0.000 2.422 360 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 360 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 360 G C 1.154 175.844 174.900 -0.351 0.000 1.146 360 G CA 0.476 45.088 45.100 -0.814 0.000 0.769 360 G HN 0.288 nan 8.290 nan 0.000 0.547 361 E N 0.907 121.058 120.200 -0.082 0.000 2.051 361 E HA -0.089 4.261 4.350 0.000 0.000 0.192 361 E C 2.975 179.650 176.600 0.126 0.000 0.991 361 E CA 1.082 57.601 56.400 0.199 0.000 0.799 361 E CB -0.587 29.275 29.700 0.269 0.000 0.748 361 E HN 0.354 nan 8.360 nan 0.000 0.449 362 A N 0.819 123.675 122.820 0.059 0.000 1.877 362 A HA -0.217 4.103 4.320 0.000 0.000 0.216 362 A C 1.931 179.491 177.584 -0.040 0.000 1.186 362 A CA 1.843 53.939 52.037 0.098 0.000 0.620 362 A CB -0.987 18.010 19.000 -0.005 0.000 0.822 362 A HN 0.349 nan 8.150 nan 0.000 0.443 363 H N -1.588 117.447 119.070 -0.057 0.000 2.353 363 H HA -0.105 4.451 4.556 0.000 0.000 0.300 363 H C 2.020 177.253 175.328 -0.158 0.000 1.090 363 H CA 1.208 57.187 56.048 -0.115 0.000 1.327 363 H CB -0.029 29.662 29.762 -0.119 0.000 1.383 363 H HN 0.408 nan 8.280 nan 0.000 0.508 364 L N 0.843 122.105 121.223 0.064 0.000 2.017 364 L HA -0.129 4.211 4.340 0.000 0.000 0.208 364 L C 2.455 179.242 176.870 -0.137 0.000 1.073 364 L CA 1.819 56.682 54.840 0.039 0.000 0.745 364 L CB -0.949 41.236 42.059 0.210 0.000 0.894 364 L HN 0.238 nan 8.230 nan 0.000 0.432 365 A N -1.219 121.466 122.820 -0.224 0.000 1.940 365 A HA -0.167 4.153 4.320 0.000 0.000 0.219 365 A C 2.122 179.353 177.584 -0.589 0.000 1.176 365 A CA 2.043 53.771 52.037 -0.515 0.000 0.631 365 A CB -1.047 17.299 19.000 -1.091 0.000 0.814 365 A HN 0.318 nan 8.150 nan 0.000 0.446 366 V N 0.213 119.831 119.914 -0.494 0.000 3.573 366 V HA -0.035 4.085 4.120 0.000 0.000 0.270 366 V C 1.025 176.924 176.094 -0.324 0.000 1.221 366 V CA 1.002 63.094 62.300 -0.347 0.000 1.163 366 V CB -1.162 30.547 31.823 -0.190 0.000 0.847 366 V HN 0.745 nan 8.190 nan 0.000 0.468 367 N N 0.194 118.625 118.700 -0.448 0.000 2.925 367 N HA -0.157 4.583 4.740 0.000 0.000 0.244 367 N C -0.150 174.776 175.510 -0.974 0.000 1.000 367 N CA 0.667 53.234 53.050 -0.806 0.000 0.895 367 N CB -0.618 37.572 38.487 -0.494 0.000 1.119 367 N HN 0.445 nan 8.380 nan 0.000 0.569 368 D N 0.604 120.677 120.400 -0.544 0.000 2.558 368 D HA 0.131 4.771 4.640 0.000 0.000 0.221 368 D C 1.242 177.353 176.300 -0.315 0.000 1.143 368 D CA -0.162 53.617 54.000 -0.367 0.000 1.010 368 D CB -0.548 40.120 40.800 -0.220 0.000 1.068 368 D HN 0.291 nan 8.370 nan 0.000 0.511 369 F N 1.125 121.054 119.950 -0.036 0.000 2.031 369 F HA -0.211 4.316 4.527 0.000 0.000 0.295 369 F C 2.265 178.043 175.800 -0.036 0.000 1.133 369 F CA 0.768 58.758 58.000 -0.017 0.000 1.188 369 F CB -0.176 38.819 39.000 -0.009 0.000 0.974 369 F HN 0.144 nan 8.300 nan 0.000 0.473 370 E N 0.860 121.149 120.200 0.148 0.000 2.169 370 E HA -0.247 4.103 4.350 0.000 0.000 0.202 370 E C 2.084 178.665 176.600 -0.032 0.000 1.016 370 E CA 1.614 58.042 56.400 0.047 0.000 0.817 370 E CB -0.647 29.058 29.700 0.010 0.000 0.736 370 E HN 0.417 nan 8.360 nan 0.000 0.462 371 L N -0.059 121.080 121.223 -0.141 0.000 2.005 371 L HA -0.136 4.204 4.340 0.000 0.000 0.207 371 L C 2.486 179.244 176.870 -0.186 0.000 1.072 371 L CA 1.139 55.792 54.840 -0.311 0.000 0.744 371 L CB -0.573 40.999 42.059 -0.812 0.000 0.895 371 L HN 0.193 nan 8.230 nan 0.000 0.433 372 A N -0.271 122.506 122.820 -0.072 0.000 1.940 372 A HA -0.238 4.082 4.320 0.000 0.000 0.219 372 A C 2.448 180.079 177.584 0.077 0.000 1.176 372 A CA 1.507 53.554 52.037 0.017 0.000 0.631 372 A CB -0.619 18.509 19.000 0.213 0.000 0.814 372 A HN 0.283 nan 8.150 nan 0.000 0.446 373 R N -0.121 120.465 120.500 0.142 0.000 2.105 373 R HA -0.140 4.200 4.340 0.000 0.000 0.239 373 R C 2.141 178.493 176.300 0.086 0.000 1.135 373 R CA 1.641 57.834 56.100 0.156 0.000 0.967 373 R CB -0.474 29.892 30.300 0.110 0.000 0.861 373 R HN 0.468 nan 8.270 nan 0.000 0.442 374 A N 0.412 123.240 122.820 0.013 0.000 1.970 374 A HA -0.082 4.238 4.320 0.000 0.000 0.216 374 A C 1.616 179.182 177.584 -0.029 0.000 1.170 374 A CA 1.216 53.249 52.037 -0.006 0.000 0.645 374 A CB -0.151 18.831 19.000 -0.030 0.000 0.816 374 A HN 0.255 nan 8.150 nan 0.000 0.447 375 D N -0.540 119.796 120.400 -0.107 0.000 2.103 375 D HA -0.059 4.581 4.640 0.000 0.000 0.199 375 D C 1.600 177.782 176.300 -0.196 0.000 0.978 375 D CA 1.093 54.973 54.000 -0.200 0.000 0.829 375 D CB -0.402 40.180 40.800 -0.362 0.000 0.981 375 D HN 0.514 nan 8.370 nan 0.000 0.464 376 F N 1.059 120.978 119.950 -0.052 0.000 2.134 376 F HA -0.129 4.398 4.527 0.000 0.000 0.299 376 F C 2.692 178.482 175.800 -0.017 0.000 1.097 376 F CA 0.748 58.697 58.000 -0.084 0.000 1.264 376 F CB -0.223 38.702 39.000 -0.125 0.000 1.001 376 F HN -0.059 nan 8.300 nan 0.000 0.479 377 Q N 1.070 120.971 119.800 0.168 0.000 2.077 377 Q HA -0.303 4.037 4.340 0.000 0.000 0.206 377 Q C 2.265 178.319 176.000 0.090 0.000 0.989 377 Q CA 1.962 57.828 55.803 0.106 0.000 0.853 377 Q CB -0.195 28.583 28.738 0.067 0.000 0.907 377 Q HN 0.344 nan 8.270 nan 0.000 0.418 378 K N -0.505 119.938 120.400 0.070 0.000 2.211 378 K HA -0.102 4.218 4.320 0.000 0.000 0.203 378 K C 1.876 178.552 176.600 0.126 0.000 1.050 378 K CA 0.941 57.270 56.287 0.070 0.000 0.945 378 K CB 0.151 32.677 32.500 0.044 0.000 0.732 378 K HN 0.102 nan 8.250 nan 0.000 0.451 379 V N 1.462 121.474 119.914 0.164 0.000 2.307 379 V HA -0.243 3.877 4.120 0.000 0.000 0.245 379 V C 2.208 178.476 176.094 0.291 0.000 1.045 379 V CA 1.233 63.700 62.300 0.278 0.000 1.024 379 V CB -0.301 31.702 31.823 0.299 0.000 0.651 379 V HN 0.332 nan 8.190 nan 0.000 0.449 380 L N -0.170 121.177 121.223 0.207 0.000 2.191 380 L HA -0.197 4.143 4.340 0.000 0.000 0.212 380 L C 2.401 179.327 176.870 0.094 0.000 1.103 380 L CA 1.845 56.778 54.840 0.155 0.000 0.769 380 L CB -1.539 40.588 42.059 0.112 0.000 0.908 380 L HN 0.504 nan 8.230 nan 0.000 0.438 381 Q N -0.332 119.513 119.800 0.073 0.000 2.050 381 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 381 Q C 2.149 178.122 176.000 -0.046 0.000 0.980 381 Q CA 1.522 57.336 55.803 0.018 0.000 0.840 381 Q CB 0.132 28.882 28.738 0.019 0.000 0.898 381 Q HN 0.357 nan 8.270 nan 0.000 0.424 382 L N -1.071 120.108 121.223 -0.074 0.000 2.249 382 L HA 0.023 4.363 4.340 0.000 0.000 0.207 382 L C -0.018 176.413 176.870 -0.733 0.000 1.090 382 L CA 0.875 55.483 54.840 -0.387 0.000 0.802 382 L CB 0.232 42.044 42.059 -0.411 0.000 0.947 382 L HN 0.160 nan 8.230 nan 0.000 0.453 383 Y N -0.757 119.582 120.300 0.064 0.000 2.609 383 Y HA 0.320 4.870 4.550 0.000 0.000 0.350 383 Y C -1.736 174.208 175.900 0.075 0.000 1.050 383 Y CA -2.342 55.798 58.100 0.067 0.000 1.290 383 Y CB 0.407 38.917 38.460 0.082 0.000 1.094 383 Y HN -0.115 nan 8.280 nan 0.000 0.583 384 P HA -0.148 nan 4.420 nan 0.000 0.217 384 P C 0.138 177.501 177.300 0.105 0.000 1.150 384 P CA 1.376 64.533 63.100 0.096 0.000 0.832 384 P CB 0.518 32.246 31.700 0.047 0.000 0.787 385 N N 0.738 119.504 118.700 0.110 0.000 2.441 385 N HA -0.007 4.733 4.740 0.000 0.000 0.225 385 N C 0.342 175.919 175.510 0.112 0.000 1.208 385 N CA 0.203 53.308 53.050 0.092 0.000 0.847 385 N CB -0.842 37.691 38.487 0.076 0.000 1.121 385 N HN 0.199 nan 8.380 nan 0.000 0.479 386 N N 2.251 121.041 118.700 0.150 0.000 2.437 386 N HA 0.012 4.752 4.740 0.000 0.000 0.243 386 N C 1.106 176.714 175.510 0.163 0.000 1.041 386 N CA -0.118 53.038 53.050 0.175 0.000 0.940 386 N CB 1.037 39.690 38.487 0.276 0.000 1.133 386 N HN 0.250 nan 8.380 nan 0.000 0.506 387 K N 3.270 123.738 120.400 0.113 0.000 2.050 387 K HA -0.284 4.036 4.320 0.000 0.000 0.233 387 K C 1.373 178.053 176.600 0.134 0.000 0.929 387 K CA 2.070 58.413 56.287 0.093 0.000 1.037 387 K CB -0.828 31.701 32.500 0.049 0.000 0.663 387 K HN 0.353 nan 8.250 nan 0.000 0.589 388 A N 1.049 124.003 122.820 0.223 0.000 2.172 388 A HA 0.105 4.425 4.320 0.000 0.000 0.216 388 A C 2.364 180.004 177.584 0.094 0.000 1.154 388 A CA 1.531 53.715 52.037 0.246 0.000 0.701 388 A CB -0.758 18.527 19.000 0.476 0.000 0.789 388 A HN 0.630 nan 8.150 nan 0.000 0.465 389 A N 0.465 123.442 122.820 0.261 0.000 1.845 389 A HA -0.172 4.148 4.320 0.000 0.000 0.215 389 A C 2.120 179.640 177.584 -0.108 0.000 1.195 389 A CA 1.905 53.949 52.037 0.012 0.000 0.616 389 A CB -0.509 18.657 19.000 0.278 0.000 0.832 389 A HN 0.521 nan 8.150 nan 0.000 0.443 390 K N -1.023 119.382 120.400 0.007 0.000 2.063 390 K HA -0.155 4.165 4.320 0.000 0.000 0.208 390 K C 2.062 178.615 176.600 -0.079 0.000 1.048 390 K CA 1.919 58.195 56.287 -0.017 0.000 0.928 390 K CB -0.421 32.091 32.500 0.020 0.000 0.713 390 K HN 0.437 nan 8.250 nan 0.000 0.442 391 T N 1.170 115.674 114.554 -0.083 0.000 2.684 391 T HA -0.179 4.171 4.350 0.000 0.000 0.267 391 T C 1.791 176.385 174.700 -0.177 0.000 1.036 391 T CA 1.724 63.765 62.100 -0.098 0.000 1.148 391 T CB -0.117 68.715 68.868 -0.060 0.000 0.863 391 T HN 0.418 nan 8.240 nan 0.000 0.436 392 Q N -0.116 119.474 119.800 -0.349 0.000 2.302 392 Q HA 0.245 4.585 4.340 0.000 0.000 0.202 392 Q C 2.328 178.101 176.000 -0.378 0.000 0.936 392 Q CA 0.194 55.724 55.803 -0.457 0.000 0.886 392 Q CB -0.150 28.080 28.738 -0.846 0.000 0.986 392 Q HN 0.382 nan 8.270 nan 0.000 0.487 393 L N 0.597 121.613 121.223 -0.346 0.000 2.189 393 L HA -0.239 4.101 4.340 0.000 0.000 0.214 393 L C 2.017 178.846 176.870 -0.068 0.000 1.097 393 L CA 1.325 56.104 54.840 -0.101 0.000 0.764 393 L CB -0.341 41.704 42.059 -0.023 0.000 0.900 393 L HN 0.243 nan 8.230 nan 0.000 0.436 394 A N -0.740 122.021 122.820 -0.098 0.000 1.854 394 A HA -0.119 4.201 4.320 0.000 0.000 0.214 394 A C 2.160 179.693 177.584 -0.086 0.000 1.192 394 A CA 1.394 53.386 52.037 -0.075 0.000 0.611 394 A CB -0.821 18.138 19.000 -0.069 0.000 0.832 394 A HN 0.243 nan 8.150 nan 0.000 0.442 395 V N -0.065 119.790 119.914 -0.100 0.000 2.278 395 V HA -0.425 3.695 4.120 0.000 0.000 0.251 395 V C 2.703 178.724 176.094 -0.121 0.000 1.062 395 V CA 2.326 64.569 62.300 -0.095 0.000 1.038 395 V CB -1.463 30.318 31.823 -0.070 0.000 0.646 395 V HN 0.717 nan 8.190 nan 0.000 0.447 396 C N -0.799 118.464 119.300 -0.062 0.000 2.413 396 C HA -0.172 4.288 4.460 0.000 0.000 0.276 396 C C 2.836 177.746 174.990 -0.132 0.000 1.236 396 C CA 0.767 59.760 59.018 -0.040 0.000 1.735 396 C CB -1.169 26.649 27.740 0.129 0.000 2.031 396 C HN 0.577 nan 8.230 nan 0.000 0.474 397 Q N 0.331 120.083 119.800 -0.079 0.000 2.234 397 Q HA -0.235 4.105 4.340 0.000 0.000 0.206 397 Q C 2.093 178.019 176.000 -0.122 0.000 0.980 397 Q CA 1.410 57.166 55.803 -0.079 0.000 0.869 397 Q CB -0.503 28.205 28.738 -0.049 0.000 0.912 397 Q HN 0.787 nan 8.270 nan 0.000 0.436 398 Q N 0.039 119.748 119.800 -0.151 0.000 2.096 398 Q HA -0.082 4.258 4.340 0.000 0.000 0.197 398 Q C 1.805 177.662 176.000 -0.239 0.000 0.964 398 Q CA 0.512 56.219 55.803 -0.159 0.000 0.838 398 Q CB 0.292 28.952 28.738 -0.129 0.000 0.906 398 Q HN 0.146 nan 8.270 nan 0.000 0.444 399 R N 0.326 120.575 120.500 -0.418 0.000 2.115 399 R HA -0.000 4.340 4.340 0.000 0.000 0.226 399 R C 2.225 178.203 176.300 -0.536 0.000 1.100 399 R CA 0.753 56.467 56.100 -0.644 0.000 0.980 399 R CB -0.607 28.804 30.300 -1.482 0.000 0.875 399 R HN 0.396 nan 8.270 nan 0.000 0.445 400 I N 0.777 121.084 120.570 -0.438 0.000 2.142 400 I HA -0.263 3.907 4.170 0.000 0.000 0.240 400 I C 2.908 178.953 176.117 -0.119 0.000 1.078 400 I CA 1.166 62.349 61.300 -0.195 0.000 1.343 400 I CB -0.353 37.589 38.000 -0.096 0.000 1.046 400 I HN 0.119 nan 8.210 nan 0.000 0.405 401 R N 1.069 121.497 120.500 -0.120 0.000 2.113 401 R HA -0.247 4.093 4.340 0.000 0.000 0.244 401 R C 2.445 178.704 176.300 -0.068 0.000 1.142 401 R CA 1.967 58.020 56.100 -0.079 0.000 0.953 401 R CB -0.247 30.007 30.300 -0.078 0.000 0.860 401 R HN 0.228 nan 8.270 nan 0.000 0.438 402 R N 0.291 120.736 120.500 -0.092 0.000 2.080 402 R HA -0.147 4.193 4.340 0.000 0.000 0.236 402 R C 2.555 178.834 176.300 -0.035 0.000 1.137 402 R CA 2.190 58.251 56.100 -0.065 0.000 0.943 402 R CB -0.199 30.051 30.300 -0.083 0.000 0.846 402 R HN 0.422 nan 8.270 nan 0.000 0.431 403 Q N 0.119 119.898 119.800 -0.036 0.000 2.045 403 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 403 Q C 2.242 178.257 176.000 0.025 0.000 0.991 403 Q CA 1.753 57.565 55.803 0.015 0.000 0.851 403 Q CB -0.344 28.422 28.738 0.045 0.000 0.911 403 Q HN 0.355 nan 8.270 nan 0.000 0.418 404 L N 0.331 121.558 121.223 0.008 0.000 1.990 404 L HA -0.290 4.050 4.340 0.000 0.000 0.213 404 L C 2.620 179.503 176.870 0.021 0.000 1.072 404 L CA 1.345 56.193 54.840 0.012 0.000 0.755 404 L CB -0.830 41.224 42.059 -0.009 0.000 0.889 404 L HN 0.285 nan 8.230 nan 0.000 0.432 405 A N -0.163 122.661 122.820 0.007 0.000 1.865 405 A HA -0.273 4.047 4.320 0.000 0.000 0.217 405 A C 2.431 180.031 177.584 0.027 0.000 1.191 405 A CA 1.986 54.029 52.037 0.010 0.000 0.623 405 A CB -0.705 18.292 19.000 -0.004 0.000 0.826 405 A HN 0.373 nan 8.150 nan 0.000 0.444 406 R N -0.448 120.067 120.500 0.025 0.000 2.103 406 R HA -0.199 4.141 4.340 0.000 0.000 0.242 406 R C 2.177 178.510 176.300 0.056 0.000 1.142 406 R CA 1.966 58.085 56.100 0.031 0.000 0.960 406 R CB -0.265 30.050 30.300 0.026 0.000 0.858 406 R HN 0.732 nan 8.270 nan 0.000 0.439 407 E N 0.088 120.341 120.200 0.089 0.000 2.112 407 E HA -0.180 4.170 4.350 0.000 0.000 0.190 407 E C 1.884 178.643 176.600 0.265 0.000 0.979 407 E CA 0.818 57.321 56.400 0.172 0.000 0.814 407 E CB 0.154 29.982 29.700 0.213 0.000 0.762 407 E HN 0.218 nan 8.360 nan 0.000 0.460 408 K N 1.082 121.581 120.400 0.164 0.000 1.991 408 K HA -0.208 4.112 4.320 0.000 0.000 0.212 408 K C 2.005 178.690 176.600 0.142 0.000 1.049 408 K CA 1.871 58.246 56.287 0.147 0.000 0.932 408 K CB 0.079 32.612 32.500 0.054 0.000 0.717 408 K HN -0.084 nan 8.250 nan 0.000 0.441 409 K N 0.503 120.951 120.400 0.081 0.000 2.059 409 K HA -0.217 4.103 4.320 0.000 0.000 0.212 409 K C 2.102 178.736 176.600 0.055 0.000 1.050 409 K CA 1.672 57.991 56.287 0.054 0.000 0.927 409 K CB -0.383 32.135 32.500 0.030 0.000 0.714 409 K HN 0.096 nan 8.250 nan 0.000 0.447 410 L N 0.463 121.711 121.223 0.041 0.000 1.971 410 L HA -0.244 4.096 4.340 0.000 0.000 0.215 410 L C 2.046 178.873 176.870 -0.073 0.000 1.072 410 L CA 1.835 56.648 54.840 -0.046 0.000 0.758 410 L CB -0.649 41.337 42.059 -0.122 0.000 0.889 410 L HN 0.183 nan 8.230 nan 0.000 0.433 411 Y N -0.568 119.752 120.300 0.033 0.000 2.274 411 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 411 Y C 2.466 178.412 175.900 0.077 0.000 1.145 411 Y CA 1.308 59.440 58.100 0.053 0.000 1.203 411 Y CB -0.882 37.602 38.460 0.041 0.000 0.984 411 Y HN 0.339 nan 8.280 nan 0.000 0.533 412 A N 0.529 123.456 122.820 0.179 0.000 1.877 412 A HA -0.216 4.104 4.320 0.000 0.000 0.216 412 A C 2.121 179.784 177.584 0.132 0.000 1.186 412 A CA 1.980 54.081 52.037 0.106 0.000 0.620 412 A CB -0.671 18.358 19.000 0.048 0.000 0.822 412 A HN 0.449 nan 8.150 nan 0.000 0.443 413 N N -0.449 118.304 118.700 0.088 0.000 2.188 413 N HA -0.096 4.644 4.740 0.000 0.000 0.184 413 N C 1.807 177.364 175.510 0.079 0.000 1.018 413 N CA 1.446 54.538 53.050 0.071 0.000 0.858 413 N CB -0.372 38.131 38.487 0.026 0.000 0.989 413 N HN 0.424 nan 8.380 nan 0.000 0.426 414 M N 0.088 119.723 119.600 0.057 0.000 2.080 414 M HA -0.166 4.314 4.480 0.000 0.000 0.260 414 M C 2.105 178.464 176.300 0.099 0.000 1.068 414 M CA 1.163 56.483 55.300 0.034 0.000 1.109 414 M CB -0.876 31.705 32.600 -0.031 0.000 1.342 414 M HN 0.051 nan 8.290 nan 0.000 0.405 415 F N 1.752 121.720 119.950 0.029 0.000 2.069 415 F HA -0.266 4.261 4.527 0.000 0.000 0.298 415 F C 2.288 178.099 175.800 0.019 0.000 1.113 415 F CA 2.317 60.339 58.000 0.035 0.000 1.214 415 F CB -0.636 38.394 39.000 0.051 0.000 0.978 415 F HN 0.152 nan 8.300 nan 0.000 0.474 416 E N 0.577 121.027 120.200 0.418 0.000 2.136 416 E HA -0.287 4.063 4.350 0.000 0.000 0.208 416 E C 2.348 178.992 176.600 0.075 0.000 1.035 416 E CA 2.286 58.843 56.400 0.262 0.000 0.838 416 E CB -0.316 29.482 29.700 0.162 0.000 0.748 416 E HN 0.435 nan 8.360 nan 0.000 0.459 417 R N -0.503 120.013 120.500 0.026 0.000 2.062 417 R HA -0.011 4.329 4.340 0.000 0.000 0.229 417 R C 2.727 178.983 176.300 -0.074 0.000 1.128 417 R CA 1.206 57.295 56.100 -0.019 0.000 0.960 417 R CB -0.551 29.740 30.300 -0.015 0.000 0.855 417 R HN 0.275 nan 8.270 nan 0.000 0.432 418 L N 0.622 121.771 121.223 -0.123 0.000 2.089 418 L HA -0.275 4.065 4.340 0.000 0.000 0.213 418 L C 2.620 179.363 176.870 -0.212 0.000 1.079 418 L CA 1.392 56.128 54.840 -0.175 0.000 0.758 418 L CB -0.558 41.358 42.059 -0.237 0.000 0.891 418 L HN 0.277 nan 8.230 nan 0.000 0.433 419 A N 0.553 123.209 122.820 -0.272 0.000 1.835 419 A HA -0.260 4.060 4.320 0.000 0.000 0.215 419 A C 2.190 179.719 177.584 -0.092 0.000 1.199 419 A CA 1.688 53.599 52.037 -0.210 0.000 0.615 419 A CB -0.753 18.157 19.000 -0.151 0.000 0.838 419 A HN 0.589 nan 8.150 nan 0.000 0.444 420 E N -0.688 119.481 120.200 -0.051 0.000 2.219 420 E HA -0.254 4.096 4.350 0.000 0.000 0.198 420 E C 1.487 178.067 176.600 -0.034 0.000 0.998 420 E CA 1.437 57.822 56.400 -0.026 0.000 0.818 420 E CB -0.223 29.471 29.700 -0.010 0.000 0.741 420 E HN 0.562 nan 8.360 nan 0.000 0.477 421 E N 1.045 121.215 120.200 -0.049 0.000 2.107 421 E HA -0.120 4.230 4.350 0.000 0.000 0.191 421 E C 1.889 178.462 176.600 -0.045 0.000 0.982 421 E CA 0.850 57.223 56.400 -0.044 0.000 0.809 421 E CB -0.042 29.628 29.700 -0.051 0.000 0.756 421 E HN 0.497 nan 8.360 nan 0.000 0.459 422 E N 0.833 120.998 120.200 -0.059 0.000 2.265 422 E HA -0.078 4.272 4.350 0.000 0.000 0.196 422 E C 0.334 176.913 176.600 -0.034 0.000 0.996 422 E CA 0.181 56.551 56.400 -0.051 0.000 0.832 422 E CB 0.002 29.662 29.700 -0.066 0.000 0.756 422 E HN 0.099 nan 8.360 nan 0.000 0.491 423 N N 2.172 120.853 118.700 -0.031 0.000 3.193 423 N HA 0.015 4.755 4.740 0.000 0.000 0.312 423 N C -0.798 174.702 175.510 -0.016 0.000 1.261 423 N CA 0.579 53.618 53.050 -0.019 0.000 1.208 423 N CB 0.275 38.754 38.487 -0.013 0.000 1.471 423 N HN -0.043 nan 8.380 nan 0.000 0.548 424 K N 0.656 121.046 120.400 -0.017 0.000 2.729 424 K HA 0.486 4.806 4.320 0.000 0.000 0.269 424 K C -0.993 175.599 176.600 -0.013 0.000 1.065 424 K CA -0.368 55.910 56.287 -0.014 0.000 1.000 424 K CB 1.727 34.217 32.500 -0.016 0.000 1.283 424 K HN 0.197 nan 8.250 nan 0.000 0.491 425 A N 0.000 122.814 122.820 -0.010 0.000 2.254 425 A HA 0.000 4.320 4.320 0.000 0.000 0.244 425 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 425 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 425 A HN 0.000 nan 8.150 nan 0.000 0.486