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 3kmi_1_A DATA FIRST_RESID 146 DATA SEQUENCE NIHKIHEVQK KLQEEVSIVL IDIADIIVNP KKENGYSRDL YTLNSLIDSS DATA SEQUENCE ISETYDNINN TLLSDTRFFL EHXDIIKSQR DILENLYSYV SQLNSTPPQA DATA SEQUENCE HILSAFIHKI GYTEFEAETG NLLLEELKRL XISXKNQPLP VDRTEFENRA DATA SEQUENCE ILFLCLTELK QFLVNRKHAQ XL 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 146 N HA 0.000 nan 4.740 nan 0.000 0.220 146 N C 0.000 175.530 175.510 0.033 0.000 1.280 146 N CA 0.000 53.054 53.050 0.007 0.000 0.885 146 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 147 I N -3.941 116.656 120.570 0.044 0.000 2.584 147 I HA 0.138 4.308 4.170 -0.000 0.000 0.255 147 I C 2.049 178.256 176.117 0.151 0.000 1.145 147 I CA 0.920 62.255 61.300 0.059 0.000 1.462 147 I CB -0.398 37.614 38.000 0.021 0.000 1.102 147 I HN 0.343 nan 8.210 nan 0.000 0.433 148 H N 1.905 120.981 119.070 0.011 0.000 2.299 148 H HA -0.104 4.452 4.556 -0.000 0.000 0.302 148 H C 2.615 177.999 175.328 0.093 0.000 1.078 148 H CA 1.872 57.954 56.048 0.057 0.000 1.323 148 H CB 0.123 29.901 29.762 0.027 0.000 1.381 148 H HN 0.440 nan 8.280 nan 0.000 0.498 149 K N 1.631 122.134 120.400 0.171 0.000 2.034 149 K HA -0.177 4.142 4.320 -0.000 0.000 0.214 149 K C 2.037 178.686 176.600 0.081 0.000 1.051 149 K CA 1.774 58.114 56.287 0.089 0.000 0.931 149 K CB -1.215 31.311 32.500 0.043 0.000 0.715 149 K HN 0.414 nan 8.250 nan 0.000 0.446 150 I N -0.222 120.410 120.570 0.103 0.000 2.315 150 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 150 I C 2.684 178.884 176.117 0.138 0.000 1.117 150 I CA 2.274 63.666 61.300 0.154 0.000 1.404 150 I CB -0.084 38.036 38.000 0.200 0.000 1.071 150 I HN 0.698 nan 8.210 nan 0.000 0.419 151 H N 0.589 119.667 119.070 0.013 0.000 2.321 151 H HA -0.237 4.319 4.556 -0.000 0.000 0.300 151 H C 2.080 177.381 175.328 -0.046 0.000 1.087 151 H CA 2.262 58.285 56.048 -0.040 0.000 1.319 151 H CB -0.113 29.589 29.762 -0.100 0.000 1.379 151 H HN 0.338 nan 8.280 nan 0.000 0.501 152 E N -0.077 120.003 120.200 -0.200 0.000 2.077 152 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 152 E C 2.347 178.847 176.600 -0.165 0.000 0.989 152 E CA 1.355 57.614 56.400 -0.234 0.000 0.800 152 E CB -0.246 29.427 29.700 -0.045 0.000 0.746 152 E HN 0.386 nan 8.360 nan 0.000 0.452 153 V N 0.570 120.445 119.914 -0.064 0.000 2.307 153 V HA -0.281 3.839 4.120 -0.000 0.000 0.245 153 V C 2.263 178.331 176.094 -0.043 0.000 1.045 153 V CA 2.091 64.388 62.300 -0.005 0.000 1.024 153 V CB -0.500 31.389 31.823 0.111 0.000 0.651 153 V HN 0.336 nan 8.190 nan 0.000 0.449 154 Q N -0.276 119.457 119.800 -0.111 0.000 2.124 154 Q HA -0.264 4.076 4.340 -0.000 0.000 0.202 154 Q C 2.300 178.211 176.000 -0.148 0.000 0.977 154 Q CA 1.698 57.374 55.803 -0.212 0.000 0.850 154 Q CB -0.216 28.175 28.738 -0.578 0.000 0.901 154 Q HN 0.491 nan 8.270 nan 0.000 0.429 155 K N 1.696 121.956 120.400 -0.233 0.000 2.026 155 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 155 K C 1.877 178.403 176.600 -0.124 0.000 1.048 155 K CA 1.634 57.794 56.287 -0.211 0.000 0.929 155 K CB -0.084 32.200 32.500 -0.360 0.000 0.713 155 K HN -0.019 nan 8.250 nan 0.000 0.439 156 K N 0.024 120.357 120.400 -0.112 0.000 2.057 156 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 156 K C 2.050 178.613 176.600 -0.062 0.000 1.049 156 K CA 1.428 57.670 56.287 -0.073 0.000 0.931 156 K CB -0.152 32.312 32.500 -0.060 0.000 0.714 156 K HN 0.149 nan 8.250 nan 0.000 0.440 157 L N 0.962 122.151 121.223 -0.055 0.000 2.017 157 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 157 L C 2.885 179.716 176.870 -0.066 0.000 1.073 157 L CA 1.646 56.453 54.840 -0.055 0.000 0.745 157 L CB -0.482 41.554 42.059 -0.038 0.000 0.894 157 L HN 0.396 nan 8.230 nan 0.000 0.432 158 Q N 0.214 119.978 119.800 -0.060 0.000 2.096 158 Q HA -0.270 4.070 4.340 -0.000 0.000 0.204 158 Q C 2.034 177.995 176.000 -0.065 0.000 0.982 158 Q CA 1.989 57.745 55.803 -0.078 0.000 0.850 158 Q CB 0.010 28.700 28.738 -0.080 0.000 0.901 158 Q HN 0.542 nan 8.270 nan 0.000 0.422 159 E N 0.168 120.332 120.200 -0.059 0.000 2.077 159 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 159 E C 1.949 178.516 176.600 -0.056 0.000 0.989 159 E CA 1.345 57.714 56.400 -0.052 0.000 0.800 159 E CB -0.016 29.657 29.700 -0.044 0.000 0.746 159 E HN 0.470 nan 8.360 nan 0.000 0.452 160 E N 0.457 120.621 120.200 -0.059 0.000 2.106 160 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 160 E C 2.217 178.779 176.600 -0.063 0.000 0.984 160 E CA 0.859 57.220 56.400 -0.065 0.000 0.806 160 E CB 0.068 29.723 29.700 -0.075 0.000 0.750 160 E HN 0.063 nan 8.360 nan 0.000 0.458 161 V N 1.005 120.889 119.914 -0.050 0.000 2.343 161 V HA -0.262 3.857 4.120 -0.000 0.000 0.247 161 V C 2.235 178.338 176.094 0.014 0.000 1.051 161 V CA 1.929 64.225 62.300 -0.006 0.000 1.036 161 V CB -0.364 31.461 31.823 0.004 0.000 0.654 161 V HN 0.208 nan 8.190 nan 0.000 0.451 162 S N -0.359 115.333 115.700 -0.015 0.000 2.383 162 S HA -0.060 4.409 4.470 -0.000 0.000 0.227 162 S C 1.884 176.415 174.600 -0.115 0.000 1.026 162 S CA 1.359 59.523 58.200 -0.059 0.000 0.981 162 S CB -0.303 62.841 63.200 -0.094 0.000 0.818 162 S HN 0.488 nan 8.310 nan 0.000 0.472 163 I N 1.191 121.706 120.570 -0.092 0.000 2.163 163 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 163 I C 2.153 178.237 176.117 -0.056 0.000 1.085 163 I CA 1.057 62.311 61.300 -0.077 0.000 1.347 163 I CB -0.415 37.553 38.000 -0.054 0.000 1.044 163 I HN 0.156 nan 8.210 nan 0.000 0.408 164 V N 0.448 120.328 119.914 -0.058 0.000 2.358 164 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 164 V C 2.348 178.445 176.094 0.004 0.000 1.047 164 V CA 1.522 63.800 62.300 -0.037 0.000 1.035 164 V CB -0.511 31.258 31.823 -0.091 0.000 0.658 164 V HN 0.352 nan 8.190 nan 0.000 0.452 165 L N -0.004 121.181 121.223 -0.064 0.000 2.012 165 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 165 L C 2.167 178.944 176.870 -0.155 0.000 1.073 165 L CA 2.020 56.766 54.840 -0.156 0.000 0.748 165 L CB -0.428 41.453 42.059 -0.296 0.000 0.891 165 L HN 0.221 nan 8.230 nan 0.000 0.431 166 I N -0.543 119.944 120.570 -0.138 0.000 2.286 166 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 166 I C 1.978 178.079 176.117 -0.027 0.000 1.115 166 I CA 1.114 62.350 61.300 -0.108 0.000 1.392 166 I CB -0.556 37.412 38.000 -0.054 0.000 1.065 166 I HN 0.287 nan 8.210 nan 0.000 0.418 167 D N 1.039 121.458 120.400 0.032 0.000 2.123 167 D HA -0.177 4.462 4.640 -0.000 0.000 0.196 167 D C 2.235 178.587 176.300 0.087 0.000 0.992 167 D CA 1.460 55.520 54.000 0.100 0.000 0.833 167 D CB -0.250 40.653 40.800 0.172 0.000 0.954 167 D HN 0.332 nan 8.370 nan 0.000 0.455 168 I N 1.297 121.906 120.570 0.064 0.000 2.127 168 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 168 I C 2.535 178.606 176.117 -0.076 0.000 1.075 168 I CA 1.255 62.561 61.300 0.010 0.000 1.334 168 I CB -0.270 37.731 38.000 0.001 0.000 1.040 168 I HN -0.071 nan 8.210 nan 0.000 0.405 169 A N 0.395 123.108 122.820 -0.179 0.000 1.917 169 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 169 A C 1.941 179.438 177.584 -0.145 0.000 1.182 169 A CA 2.319 54.178 52.037 -0.298 0.000 0.633 169 A CB -0.671 17.856 19.000 -0.788 0.000 0.819 169 A HN 0.400 nan 8.150 nan 0.000 0.448 170 D N -0.314 120.065 120.400 -0.035 0.000 2.178 170 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 170 D C 1.796 178.127 176.300 0.052 0.000 0.974 170 D CA 0.898 54.959 54.000 0.102 0.000 0.841 170 D CB -0.286 40.603 40.800 0.147 0.000 0.953 170 D HN 0.545 nan 8.370 nan 0.000 0.478 171 I N 0.691 121.273 120.570 0.019 0.000 2.315 171 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 171 I C 2.271 178.362 176.117 -0.044 0.000 1.117 171 I CA 0.536 61.833 61.300 -0.005 0.000 1.404 171 I CB -0.061 37.929 38.000 -0.016 0.000 1.071 171 I HN -0.066 nan 8.210 nan 0.000 0.419 172 I N -0.062 120.470 120.570 -0.063 0.000 2.194 172 I HA -0.301 3.869 4.170 -0.000 0.000 0.246 172 I C 2.344 178.395 176.117 -0.111 0.000 1.093 172 I CA 1.380 62.623 61.300 -0.095 0.000 1.355 172 I CB -0.393 37.546 38.000 -0.101 0.000 1.046 172 I HN 0.043 nan 8.210 nan 0.000 0.413 173 V N -0.252 119.627 119.914 -0.058 0.000 2.725 173 V HA -0.017 4.102 4.120 -0.000 0.000 0.247 173 V C 0.600 176.697 176.094 0.005 0.000 1.058 173 V CA 1.138 63.415 62.300 -0.038 0.000 1.080 173 V CB -0.411 31.462 31.823 0.084 0.000 0.713 173 V HN 0.412 nan 8.190 nan 0.000 0.465 174 N N 0.872 119.582 118.700 0.017 0.000 2.841 174 N HA 0.229 4.969 4.740 -0.000 0.000 0.257 174 N C -2.126 173.388 175.510 0.007 0.000 1.396 174 N CA -0.988 52.075 53.050 0.021 0.000 0.823 174 N CB 1.599 40.112 38.487 0.042 0.000 1.162 174 N HN 0.243 nan 8.380 nan 0.000 0.503 175 P HA -0.125 nan 4.420 nan 0.000 0.217 175 P C 1.067 178.361 177.300 -0.010 0.000 1.148 175 P CA 1.327 64.410 63.100 -0.029 0.000 0.828 175 P CB 0.670 32.343 31.700 -0.046 0.000 0.783 176 K N -0.853 119.548 120.400 0.002 0.000 2.354 176 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 176 K C 0.866 177.479 176.600 0.021 0.000 1.038 176 K CA -0.027 56.266 56.287 0.009 0.000 1.052 176 K CB -0.052 32.452 32.500 0.006 0.000 0.861 176 K HN -0.038 nan 8.250 nan 0.000 0.535 177 K N 2.013 122.429 120.400 0.027 0.000 2.447 177 K HA -0.030 4.290 4.320 -0.000 0.000 0.281 177 K C -0.594 176.033 176.600 0.044 0.000 1.031 177 K CA 0.077 56.385 56.287 0.035 0.000 1.019 177 K CB 0.394 32.918 32.500 0.040 0.000 0.918 177 K HN 0.056 nan 8.250 nan 0.000 0.476 178 E N 2.735 122.960 120.200 0.042 0.000 2.608 178 E HA -0.168 4.182 4.350 -0.000 0.000 0.259 178 E C -0.378 176.258 176.600 0.059 0.000 0.951 178 E CA 0.873 57.302 56.400 0.048 0.000 0.945 178 E CB 0.278 30.001 29.700 0.038 0.000 0.916 178 E HN 0.698 nan 8.360 nan 0.000 0.477 179 N N 0.054 118.799 118.700 0.075 0.000 2.697 179 N HA 0.372 5.112 4.740 -0.000 0.000 0.272 179 N C 0.312 175.878 175.510 0.094 0.000 1.381 179 N CA -0.664 52.440 53.050 0.090 0.000 0.797 179 N CB 1.354 39.908 38.487 0.111 0.000 1.523 179 N HN 0.198 nan 8.380 nan 0.000 0.518 180 G N -0.987 107.869 108.800 0.093 0.000 3.189 180 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.225 180 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.225 180 G C 0.486 175.418 174.900 0.054 0.000 1.159 180 G CA -0.142 44.995 45.100 0.063 0.000 0.763 180 G HN 0.635 nan 8.290 nan 0.000 0.549 181 Y N 1.949 122.236 120.300 -0.021 0.000 2.102 181 Y HA -0.277 4.273 4.550 -0.000 0.000 0.280 181 Y C 2.836 178.660 175.900 -0.126 0.000 1.178 181 Y CA 2.333 60.383 58.100 -0.083 0.000 1.146 181 Y CB -0.151 38.237 38.460 -0.121 0.000 0.968 181 Y HN 0.241 nan 8.280 nan 0.000 0.504 182 S N -0.231 115.432 115.700 -0.061 0.000 2.345 182 S HA -0.187 4.282 4.470 -0.000 0.000 0.220 182 S C 1.967 176.485 174.600 -0.138 0.000 1.031 182 S CA 1.333 59.448 58.200 -0.141 0.000 0.996 182 S CB -0.422 62.769 63.200 -0.014 0.000 0.882 182 S HN 0.392 nan 8.310 nan 0.000 0.445 183 R N 1.990 122.451 120.500 -0.064 0.000 2.091 183 R HA -0.092 4.247 4.340 -0.000 0.000 0.238 183 R C 1.392 177.676 176.300 -0.028 0.000 1.136 183 R CA 1.932 58.024 56.100 -0.014 0.000 0.959 183 R CB -0.912 29.387 30.300 -0.001 0.000 0.856 183 R HN 0.265 nan 8.270 nan 0.000 0.437 184 D N -0.213 120.123 120.400 -0.106 0.000 2.149 184 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 184 D C 1.807 177.989 176.300 -0.198 0.000 0.972 184 D CA 0.965 54.889 54.000 -0.127 0.000 0.835 184 D CB -0.267 40.461 40.800 -0.120 0.000 0.966 184 D HN 0.200 nan 8.370 nan 0.000 0.476 185 L N 0.091 121.104 121.223 -0.350 0.000 2.046 185 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 185 L C 2.250 179.016 176.870 -0.173 0.000 1.077 185 L CA 1.506 56.128 54.840 -0.362 0.000 0.747 185 L CB -0.811 40.853 42.059 -0.658 0.000 0.896 185 L HN -0.017 nan 8.230 nan 0.000 0.432 186 Y N 0.282 120.452 120.300 -0.217 0.000 2.165 186 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 186 Y C 2.421 178.257 175.900 -0.108 0.000 1.155 186 Y CA 2.354 60.372 58.100 -0.137 0.000 1.164 186 Y CB -0.826 37.568 38.460 -0.109 0.000 0.978 186 Y HN 0.255 nan 8.280 nan 0.000 0.513 187 T N 1.029 115.490 114.554 -0.154 0.000 2.708 187 T HA -0.210 4.139 4.350 -0.000 0.000 0.266 187 T C 1.843 176.408 174.700 -0.225 0.000 1.037 187 T CA 1.563 63.541 62.100 -0.204 0.000 1.146 187 T CB -0.732 68.085 68.868 -0.085 0.000 0.865 187 T HN 0.368 nan 8.240 nan 0.000 0.435 188 L N 1.853 122.966 121.223 -0.183 0.000 2.017 188 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 188 L C 1.996 178.758 176.870 -0.180 0.000 1.073 188 L CA 1.739 56.483 54.840 -0.160 0.000 0.745 188 L CB -0.793 41.182 42.059 -0.141 0.000 0.894 188 L HN 0.061 nan 8.230 nan 0.000 0.432 189 N N -0.387 118.187 118.700 -0.210 0.000 2.104 189 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 189 N C 1.900 177.263 175.510 -0.245 0.000 1.024 189 N CA 1.625 54.556 53.050 -0.198 0.000 0.853 189 N CB -0.403 37.984 38.487 -0.165 0.000 1.008 189 N HN 0.414 nan 8.380 nan 0.000 0.424 190 S N 0.815 116.279 115.700 -0.394 0.000 2.383 190 S HA -0.053 4.417 4.470 -0.000 0.000 0.227 190 S C 1.858 176.335 174.600 -0.206 0.000 1.026 190 S CA 0.366 58.346 58.200 -0.366 0.000 0.981 190 S CB -0.195 62.680 63.200 -0.541 0.000 0.818 190 S HN 0.185 nan 8.310 nan 0.000 0.472 191 L N 1.738 122.854 121.223 -0.178 0.000 2.093 191 L HA 0.124 4.464 4.340 -0.000 0.000 0.208 191 L C 1.831 178.653 176.870 -0.079 0.000 1.085 191 L CA 1.348 56.123 54.840 -0.108 0.000 0.755 191 L CB -0.538 41.465 42.059 -0.093 0.000 0.904 191 L HN 0.267 nan 8.230 nan 0.000 0.435 192 I N -0.557 119.954 120.570 -0.098 0.000 2.226 192 I HA -0.279 3.890 4.170 -0.000 0.000 0.245 192 I C 1.948 178.022 176.117 -0.071 0.000 1.100 192 I CA 1.276 62.527 61.300 -0.081 0.000 1.374 192 I CB -0.378 37.562 38.000 -0.101 0.000 1.057 192 I HN 0.269 nan 8.210 nan 0.000 0.413 193 D N 0.287 120.635 120.400 -0.088 0.000 2.097 193 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 193 D C 2.407 178.665 176.300 -0.070 0.000 0.984 193 D CA 1.831 55.786 54.000 -0.076 0.000 0.826 193 D CB -0.286 40.470 40.800 -0.074 0.000 0.973 193 D HN 0.338 nan 8.370 nan 0.000 0.460 194 S N 0.081 115.740 115.700 -0.069 0.000 2.383 194 S HA -0.092 4.378 4.470 -0.000 0.000 0.227 194 S C 2.148 176.716 174.600 -0.054 0.000 1.026 194 S CA 1.134 59.299 58.200 -0.058 0.000 0.981 194 S CB -0.309 62.857 63.200 -0.057 0.000 0.818 194 S HN 0.019 nan 8.310 nan 0.000 0.472 195 S N 2.005 117.696 115.700 -0.015 0.000 2.368 195 S HA 0.137 4.607 4.470 -0.000 0.000 0.224 195 S C 1.796 176.410 174.600 0.023 0.000 1.029 195 S CA 1.272 59.510 58.200 0.063 0.000 0.988 195 S CB -0.480 62.865 63.200 0.242 0.000 0.838 195 S HN 0.497 nan 8.310 nan 0.000 0.462 196 I N 0.869 121.428 120.570 -0.018 0.000 2.252 196 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 196 I C 2.660 178.511 176.117 -0.443 0.000 1.102 196 I CA 0.913 62.081 61.300 -0.221 0.000 1.385 196 I CB -0.328 37.492 38.000 -0.301 0.000 1.064 196 I HN 0.281 nan 8.210 nan 0.000 0.414 197 S N 0.423 115.984 115.700 -0.232 0.000 2.368 197 S HA -0.278 4.192 4.470 -0.000 0.000 0.225 197 S C 2.017 176.570 174.600 -0.078 0.000 1.030 197 S CA 1.952 60.089 58.200 -0.104 0.000 0.999 197 S CB -0.225 62.959 63.200 -0.028 0.000 0.844 197 S HN 0.470 nan 8.310 nan 0.000 0.459 198 E N -0.344 119.784 120.200 -0.119 0.000 2.077 198 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 198 E C 1.865 178.361 176.600 -0.174 0.000 0.989 198 E CA 1.694 58.017 56.400 -0.128 0.000 0.800 198 E CB -0.289 29.323 29.700 -0.148 0.000 0.746 198 E HN 0.547 nan 8.360 nan 0.000 0.452 199 T N -0.026 114.354 114.554 -0.290 0.000 2.777 199 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 199 T C 1.298 175.986 174.700 -0.020 0.000 1.040 199 T CA 1.173 63.095 62.100 -0.296 0.000 1.141 199 T CB -0.347 68.251 68.868 -0.450 0.000 0.868 199 T HN 0.244 nan 8.240 nan 0.000 0.444 200 Y N 1.872 122.143 120.300 -0.049 0.000 2.200 200 Y HA -0.040 4.510 4.550 -0.000 0.000 0.290 200 Y C 2.375 178.258 175.900 -0.028 0.000 1.137 200 Y CA -0.089 57.999 58.100 -0.020 0.000 1.163 200 Y CB -0.937 37.520 38.460 -0.004 0.000 0.988 200 Y HN 0.181 nan 8.280 nan 0.000 0.518 201 D N -0.349 120.130 120.400 0.132 0.000 2.190 201 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 201 D C 1.132 177.448 176.300 0.027 0.000 0.992 201 D CA 1.223 55.257 54.000 0.056 0.000 0.854 201 D CB -0.191 40.619 40.800 0.017 0.000 0.936 201 D HN 0.343 nan 8.370 nan 0.000 0.462 202 N N 0.157 118.865 118.700 0.014 0.000 2.204 202 N HA 0.089 4.829 4.740 -0.000 0.000 0.219 202 N C 1.716 177.231 175.510 0.008 0.000 1.151 202 N CA -0.066 52.980 53.050 -0.006 0.000 0.867 202 N CB 1.032 39.493 38.487 -0.042 0.000 1.043 202 N HN 0.353 nan 8.380 nan 0.000 0.516 203 I N -0.341 120.250 120.570 0.036 0.000 2.264 203 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 203 I C 1.971 178.101 176.117 0.021 0.000 1.111 203 I CA 1.397 62.721 61.300 0.041 0.000 1.382 203 I CB -0.467 37.569 38.000 0.059 0.000 1.060 203 I HN -0.069 nan 8.210 nan 0.000 0.418 204 N N 1.566 120.274 118.700 0.013 0.000 2.289 204 N HA -0.226 4.514 4.740 -0.000 0.000 0.184 204 N C 0.977 176.490 175.510 0.004 0.000 1.016 204 N CA 1.558 54.611 53.050 0.006 0.000 0.872 204 N CB -0.897 37.592 38.487 0.002 0.000 0.973 204 N HN 0.534 nan 8.380 nan 0.000 0.433 205 N N -0.942 117.759 118.700 0.002 0.000 2.177 205 N HA 0.098 4.837 4.740 -0.000 0.000 0.218 205 N C -0.684 174.825 175.510 -0.003 0.000 1.182 205 N CA 0.059 53.107 53.050 -0.002 0.000 0.882 205 N CB 1.094 39.577 38.487 -0.007 0.000 1.052 205 N HN 0.146 nan 8.380 nan 0.000 0.519 206 T N 1.084 115.640 114.554 0.002 0.000 2.855 206 T HA 0.316 4.666 4.350 -0.000 0.000 0.281 206 T C 0.123 174.832 174.700 0.015 0.000 1.007 206 T CA -0.541 61.561 62.100 0.004 0.000 1.009 206 T CB 2.082 70.950 68.868 0.000 0.000 0.983 206 T HN -0.110 nan 8.240 nan 0.000 0.455 207 L N 3.827 125.059 121.223 0.015 0.000 2.700 207 L HA 0.020 4.359 4.340 -0.000 0.000 0.272 207 L C 1.392 178.286 176.870 0.039 0.000 1.176 207 L CA 0.126 54.980 54.840 0.022 0.000 0.961 207 L CB -0.075 41.995 42.059 0.018 0.000 1.249 207 L HN 0.612 nan 8.230 nan 0.000 0.487 208 L N 3.344 124.592 121.223 0.041 0.000 2.270 208 L HA -0.205 4.135 4.340 -0.000 0.000 0.217 208 L C 2.308 179.223 176.870 0.075 0.000 1.107 208 L CA 1.966 56.840 54.840 0.056 0.000 0.772 208 L CB -0.662 41.425 42.059 0.047 0.000 0.902 208 L HN 0.851 nan 8.230 nan 0.000 0.439 209 S N -0.652 115.088 115.700 0.066 0.000 2.348 209 S HA -0.203 4.267 4.470 -0.000 0.000 0.221 209 S C 1.650 176.323 174.600 0.121 0.000 1.033 209 S CA 1.647 59.895 58.200 0.081 0.000 1.010 209 S CB -0.329 62.901 63.200 0.051 0.000 0.891 209 S HN 0.640 nan 8.310 nan 0.000 0.442 210 D N 0.409 120.869 120.400 0.101 0.000 2.144 210 D HA -0.027 4.613 4.640 -0.000 0.000 0.200 210 D C 2.089 178.517 176.300 0.214 0.000 0.978 210 D CA 1.324 55.408 54.000 0.139 0.000 0.833 210 D CB -0.886 39.957 40.800 0.073 0.000 0.961 210 D HN 0.385 nan 8.370 nan 0.000 0.470 211 T N 0.410 115.057 114.554 0.155 0.000 2.788 211 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 211 T C 1.890 176.724 174.700 0.223 0.000 1.044 211 T CA 1.148 63.350 62.100 0.171 0.000 1.139 211 T CB 0.050 68.987 68.868 0.115 0.000 0.867 211 T HN 0.160 nan 8.240 nan 0.000 0.454 212 R N 0.126 120.737 120.500 0.184 0.000 2.062 212 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 212 R C 2.208 178.613 176.300 0.174 0.000 1.136 212 R CA 1.493 57.689 56.100 0.159 0.000 0.948 212 R CB -0.643 29.734 30.300 0.128 0.000 0.845 212 R HN 0.399 nan 8.270 nan 0.000 0.430 213 F N 0.545 120.551 119.950 0.092 0.000 2.250 213 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 213 F C 1.662 177.513 175.800 0.085 0.000 1.077 213 F CA 1.383 59.427 58.000 0.073 0.000 1.348 213 F CB -0.204 38.833 39.000 0.062 0.000 1.040 213 F HN 0.125 nan 8.300 nan 0.000 0.509 214 F N 0.306 120.341 119.950 0.141 0.000 2.094 214 F HA -0.081 4.446 4.527 -0.000 0.000 0.291 214 F C 1.967 177.748 175.800 -0.032 0.000 1.109 214 F CA 1.643 59.672 58.000 0.049 0.000 1.221 214 F CB -0.569 38.476 39.000 0.075 0.000 1.014 214 F HN -0.152 nan 8.300 nan 0.000 0.473 215 L N 0.157 121.464 121.223 0.140 0.000 2.083 215 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 215 L C 2.299 179.088 176.870 -0.136 0.000 1.083 215 L CA 1.539 56.392 54.840 0.021 0.000 0.752 215 L CB -0.693 41.459 42.059 0.155 0.000 0.899 215 L HN 0.257 nan 8.230 nan 0.000 0.433 216 E N -1.371 118.748 120.200 -0.135 0.000 2.110 216 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 216 E C 1.091 177.488 176.600 -0.339 0.000 0.988 216 E CA 0.380 56.665 56.400 -0.192 0.000 0.804 216 E CB -0.072 29.542 29.700 -0.143 0.000 0.745 216 E HN 0.436 nan 8.360 nan 0.000 0.458 220 I N 1.942 122.291 120.570 -0.368 0.000 2.226 220 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 220 I C 2.280 178.161 176.117 -0.394 0.000 1.100 220 I CA 0.867 61.926 61.300 -0.401 0.000 1.374 220 I CB -0.091 37.566 38.000 -0.571 0.000 1.057 220 I HN 0.037 nan 8.210 nan 0.000 0.413 221 I N 1.077 121.372 120.570 -0.458 0.000 2.226 221 I HA -0.261 3.908 4.170 -0.000 0.000 0.245 221 I C 2.444 178.429 176.117 -0.221 0.000 1.100 221 I CA 1.712 62.808 61.300 -0.340 0.000 1.374 221 I CB -1.124 36.684 38.000 -0.320 0.000 1.057 221 I HN 0.264 nan 8.210 nan 0.000 0.413 222 K N 0.468 120.749 120.400 -0.199 0.000 2.057 222 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 222 K C 2.384 178.921 176.600 -0.105 0.000 1.049 222 K CA 1.725 57.933 56.287 -0.131 0.000 0.931 222 K CB -0.226 32.206 32.500 -0.114 0.000 0.714 222 K HN 0.164 nan 8.250 nan 0.000 0.440 223 S N 0.670 116.296 115.700 -0.123 0.000 2.370 223 S HA -0.193 4.277 4.470 -0.000 0.000 0.226 223 S C 1.987 176.543 174.600 -0.073 0.000 1.033 223 S CA 1.233 59.379 58.200 -0.091 0.000 1.011 223 S CB -0.103 63.035 63.200 -0.104 0.000 0.852 223 S HN 0.215 nan 8.310 nan 0.000 0.457 224 Q N 0.974 120.698 119.800 -0.126 0.000 2.084 224 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 224 Q C 2.422 178.444 176.000 0.037 0.000 0.978 224 Q CA 1.112 56.872 55.803 -0.071 0.000 0.844 224 Q CB -0.667 27.947 28.738 -0.208 0.000 0.898 224 Q HN 0.491 nan 8.270 nan 0.000 0.426 225 R N 1.266 121.751 120.500 -0.025 0.000 2.083 225 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 225 R C 1.300 177.607 176.300 0.011 0.000 1.137 225 R CA 1.712 57.803 56.100 -0.015 0.000 0.951 225 R CB -0.285 29.981 30.300 -0.058 0.000 0.851 225 R HN 0.193 nan 8.270 nan 0.000 0.434 226 D N 0.506 120.906 120.400 -0.001 0.000 2.123 226 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 226 D C 2.028 178.347 176.300 0.032 0.000 0.992 226 D CA 1.352 55.358 54.000 0.009 0.000 0.833 226 D CB -0.260 40.538 40.800 -0.003 0.000 0.954 226 D HN 0.335 nan 8.370 nan 0.000 0.455 227 I N 0.287 120.894 120.570 0.061 0.000 2.315 227 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 227 I C 2.319 178.492 176.117 0.093 0.000 1.117 227 I CA 0.452 61.809 61.300 0.095 0.000 1.404 227 I CB -0.074 38.031 38.000 0.176 0.000 1.071 227 I HN -0.017 nan 8.210 nan 0.000 0.419 228 L N 0.342 121.634 121.223 0.115 0.000 2.012 228 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 228 L C 2.522 179.485 176.870 0.155 0.000 1.073 228 L CA 1.661 56.572 54.840 0.117 0.000 0.748 228 L CB -0.683 41.447 42.059 0.117 0.000 0.891 228 L HN 0.261 nan 8.230 nan 0.000 0.431 229 E N -0.065 120.212 120.200 0.129 0.000 2.085 229 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 229 E C 1.961 178.583 176.600 0.037 0.000 0.994 229 E CA 1.221 57.706 56.400 0.142 0.000 0.801 229 E CB -0.166 29.585 29.700 0.084 0.000 0.743 229 E HN 0.496 nan 8.360 nan 0.000 0.453 230 N N 0.859 119.527 118.700 -0.054 0.000 2.120 230 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 230 N C 1.761 177.051 175.510 -0.367 0.000 1.024 230 N CA 0.730 53.623 53.050 -0.262 0.000 0.852 230 N CB -0.362 38.011 38.487 -0.190 0.000 1.003 230 N HN 0.070 nan 8.380 nan 0.000 0.424 231 L N 0.155 121.325 121.223 -0.088 0.000 2.083 231 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 231 L C 2.091 178.949 176.870 -0.021 0.000 1.083 231 L CA 1.335 56.181 54.840 0.009 0.000 0.752 231 L CB -0.975 41.099 42.059 0.025 0.000 0.899 231 L HN 0.188 nan 8.230 nan 0.000 0.433 232 Y N -0.200 119.999 120.300 -0.168 0.000 2.145 232 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 232 Y C 2.848 178.603 175.900 -0.242 0.000 1.145 232 Y CA 1.894 59.808 58.100 -0.311 0.000 1.148 232 Y CB -0.469 37.644 38.460 -0.579 0.000 0.981 232 Y HN 0.370 nan 8.280 nan 0.000 0.507 233 S N -0.785 114.790 115.700 -0.208 0.000 2.399 233 S HA -0.215 4.255 4.470 -0.000 0.000 0.231 233 S C 1.726 176.208 174.600 -0.196 0.000 1.022 233 S CA 1.294 59.343 58.200 -0.253 0.000 0.983 233 S CB -1.013 62.062 63.200 -0.208 0.000 0.803 233 S HN 0.508 nan 8.310 nan 0.000 0.480 234 Y N 1.466 121.687 120.300 -0.132 0.000 2.176 234 Y HA 0.207 4.756 4.550 -0.000 0.000 0.291 234 Y C 2.861 178.660 175.900 -0.168 0.000 1.122 234 Y CA -0.173 57.857 58.100 -0.116 0.000 1.128 234 Y CB -1.122 37.297 38.460 -0.069 0.000 1.005 234 Y HN 0.127 nan 8.280 nan 0.000 0.509 235 V N -0.687 119.203 119.914 -0.041 0.000 2.407 235 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 235 V C 2.210 178.178 176.094 -0.211 0.000 1.055 235 V CA 2.076 64.301 62.300 -0.125 0.000 1.049 235 V CB -0.870 30.869 31.823 -0.140 0.000 0.662 235 V HN 0.345 nan 8.190 nan 0.000 0.455 236 S N -0.565 114.914 115.700 -0.368 0.000 2.419 236 S HA -0.259 4.211 4.470 -0.000 0.000 0.233 236 S C 1.867 176.343 174.600 -0.207 0.000 1.016 236 S CA 1.290 59.256 58.200 -0.391 0.000 0.974 236 S CB -0.288 62.522 63.200 -0.651 0.000 0.786 236 S HN 0.689 nan 8.310 nan 0.000 0.492 237 Q N 0.264 119.980 119.800 -0.141 0.000 2.435 237 Q HA 0.155 4.495 4.340 -0.000 0.000 0.207 237 Q C -0.039 175.920 176.000 -0.068 0.000 0.956 237 Q CA 0.135 55.893 55.803 -0.075 0.000 0.917 237 Q CB -0.225 28.500 28.738 -0.022 0.000 0.997 237 Q HN 0.486 nan 8.270 nan 0.000 0.497 238 L N 1.577 122.748 121.223 -0.085 0.000 2.525 238 L HA -0.078 4.262 4.340 -0.000 0.000 0.278 238 L C 0.701 177.529 176.870 -0.069 0.000 1.218 238 L CA -0.004 54.786 54.840 -0.082 0.000 0.878 238 L CB 0.295 42.295 42.059 -0.098 0.000 1.127 238 L HN 0.122 nan 8.230 nan 0.000 0.492 239 N N -0.061 118.605 118.700 -0.057 0.000 2.325 239 N HA 0.044 4.783 4.740 -0.000 0.000 0.182 239 N C -0.198 175.288 175.510 -0.040 0.000 1.088 239 N CA 0.047 53.072 53.050 -0.041 0.000 0.879 239 N CB 0.633 39.103 38.487 -0.028 0.000 0.983 239 N HN 0.533 nan 8.380 nan 0.000 0.471 240 S N -1.590 114.078 115.700 -0.053 0.000 2.588 240 S HA 0.455 4.924 4.470 -0.000 0.000 0.269 240 S C -1.568 172.984 174.600 -0.079 0.000 1.157 240 S CA -0.686 57.485 58.200 -0.048 0.000 0.824 240 S CB 0.970 64.147 63.200 -0.037 0.000 1.126 240 S HN -0.033 nan 8.310 nan 0.000 0.464 241 T N 4.313 118.817 114.554 -0.082 0.000 3.331 241 T HA 0.430 4.779 4.350 -0.000 0.000 0.381 241 T C -2.533 172.108 174.700 -0.098 0.000 1.656 241 T CA -0.853 61.142 62.100 -0.175 0.000 1.453 241 T CB 0.773 69.455 68.868 -0.310 0.000 1.066 241 T HN 0.456 nan 8.240 nan 0.000 0.655 242 P HA 0.247 nan 4.420 nan 0.000 0.274 242 P C -2.159 175.203 177.300 0.104 0.000 1.260 242 P CA -1.363 61.751 63.100 0.023 0.000 0.793 242 P CB 0.581 32.265 31.700 -0.026 0.000 1.048 243 P HA -0.171 nan 4.420 nan 0.000 0.216 243 P C 1.784 179.139 177.300 0.091 0.000 1.153 243 P CA 1.713 64.894 63.100 0.135 0.000 0.858 243 P CB -0.091 31.638 31.700 0.049 0.000 0.789 244 Q N -0.955 118.853 119.800 0.014 0.000 2.170 244 Q HA -0.087 4.253 4.340 -0.000 0.000 0.203 244 Q C 2.165 178.146 176.000 -0.032 0.000 0.976 244 Q CA 1.675 57.462 55.803 -0.026 0.000 0.858 244 Q CB -1.062 27.624 28.738 -0.087 0.000 0.907 244 Q HN 0.208 nan 8.270 nan 0.000 0.433 245 A N 0.665 123.450 122.820 -0.057 0.000 1.898 245 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 245 A C 1.857 179.396 177.584 -0.076 0.000 1.181 245 A CA 1.230 53.206 52.037 -0.102 0.000 0.620 245 A CB -0.737 18.158 19.000 -0.175 0.000 0.819 245 A HN 0.365 nan 8.150 nan 0.000 0.442 246 H N -0.405 118.666 119.070 0.001 0.000 2.387 246 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 246 H C 2.094 177.450 175.328 0.047 0.000 1.099 246 H CA 1.841 57.906 56.048 0.027 0.000 1.315 246 H CB -0.204 29.570 29.762 0.020 0.000 1.380 246 H HN 0.493 nan 8.280 nan 0.000 0.513 247 I N 0.175 120.833 120.570 0.147 0.000 2.252 247 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 247 I C 2.567 178.758 176.117 0.124 0.000 1.102 247 I CA 0.451 61.816 61.300 0.108 0.000 1.385 247 I CB -0.099 37.931 38.000 0.050 0.000 1.064 247 I HN 0.085 nan 8.210 nan 0.000 0.414 248 L N 0.179 121.454 121.223 0.087 0.000 2.012 248 L HA -0.240 4.099 4.340 -0.000 0.000 0.210 248 L C 2.654 179.600 176.870 0.127 0.000 1.073 248 L CA 2.152 57.061 54.840 0.116 0.000 0.748 248 L CB -0.773 41.309 42.059 0.038 0.000 0.891 248 L HN 0.199 nan 8.230 nan 0.000 0.431 249 S N -0.799 114.945 115.700 0.073 0.000 2.370 249 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 249 S C 2.165 176.852 174.600 0.144 0.000 1.033 249 S CA 1.349 59.577 58.200 0.046 0.000 1.011 249 S CB -0.559 62.675 63.200 0.058 0.000 0.852 249 S HN 0.673 nan 8.310 nan 0.000 0.457 250 A N 0.562 123.522 122.820 0.232 0.000 1.908 250 A HA -0.027 4.292 4.320 -0.000 0.000 0.218 250 A C 1.994 179.745 177.584 0.279 0.000 1.181 250 A CA 1.712 53.916 52.037 0.280 0.000 0.627 250 A CB -1.088 18.038 19.000 0.209 0.000 0.818 250 A HN 0.677 nan 8.150 nan 0.000 0.445 251 F N 0.645 120.646 119.950 0.086 0.000 2.146 251 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 251 F C 1.914 177.745 175.800 0.052 0.000 1.096 251 F CA 1.313 59.353 58.000 0.067 0.000 1.275 251 F CB -0.311 38.714 39.000 0.042 0.000 1.008 251 F HN 0.183 nan 8.300 nan 0.000 0.480 252 I N -0.563 119.945 120.570 -0.103 0.000 2.226 252 I HA -0.331 3.838 4.170 -0.000 0.000 0.245 252 I C 2.303 178.308 176.117 -0.187 0.000 1.100 252 I CA 1.621 62.764 61.300 -0.262 0.000 1.374 252 I CB -0.772 37.085 38.000 -0.238 0.000 1.057 252 I HN 0.154 nan 8.210 nan 0.000 0.413 253 H N 0.496 119.572 119.070 0.010 0.000 2.352 253 H HA -0.220 4.336 4.556 -0.000 0.000 0.299 253 H C 2.334 177.766 175.328 0.172 0.000 1.097 253 H CA 1.816 57.944 56.048 0.132 0.000 1.311 253 H CB 0.008 29.883 29.762 0.188 0.000 1.377 253 H HN 0.200 nan 8.280 nan 0.000 0.504 254 K N 0.903 121.431 120.400 0.213 0.000 2.032 254 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 254 K C 1.999 178.647 176.600 0.079 0.000 1.048 254 K CA 1.692 58.073 56.287 0.156 0.000 0.927 254 K CB -0.128 32.456 32.500 0.139 0.000 0.712 254 K HN 0.241 nan 8.250 nan 0.000 0.441 255 I N 0.724 121.237 120.570 -0.095 0.000 2.163 255 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 255 I C 2.508 178.636 176.117 0.019 0.000 1.085 255 I CA 1.515 62.773 61.300 -0.070 0.000 1.347 255 I CB -0.712 37.131 38.000 -0.262 0.000 1.044 255 I HN 0.419 nan 8.210 nan 0.000 0.408 256 G N -0.283 108.471 108.800 -0.078 0.000 2.450 256 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 256 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 256 G C 1.294 176.045 174.900 -0.249 0.000 1.130 256 G CA 0.755 45.740 45.100 -0.192 0.000 0.760 256 G HN 0.366 nan 8.290 nan 0.000 0.557 257 Y N 0.445 120.794 120.300 0.081 0.000 2.449 257 Y HA 0.262 4.812 4.550 -0.000 0.000 0.254 257 Y C 0.997 176.950 175.900 0.088 0.000 1.140 257 Y CA -0.062 58.087 58.100 0.080 0.000 1.272 257 Y CB 0.390 38.892 38.460 0.070 0.000 1.114 257 Y HN -0.080 nan 8.280 nan 0.000 0.525 258 T N 1.497 116.183 114.554 0.219 0.000 2.743 258 T HA 0.112 4.462 4.350 -0.000 0.000 0.293 258 T C -0.169 174.674 174.700 0.238 0.000 0.945 258 T CA -0.659 61.557 62.100 0.192 0.000 1.030 258 T CB 0.840 69.793 68.868 0.141 0.000 0.912 258 T HN 0.159 nan 8.240 nan 0.000 0.483 259 E N 2.787 123.101 120.200 0.191 0.000 2.344 259 E HA 0.121 4.471 4.350 -0.000 0.000 0.270 259 E C -0.751 176.010 176.600 0.268 0.000 1.021 259 E CA -0.484 56.043 56.400 0.211 0.000 0.887 259 E CB 0.365 30.148 29.700 0.139 0.000 0.997 259 E HN 0.343 nan 8.360 nan 0.000 0.429 260 F N 3.813 123.789 119.950 0.043 0.000 2.472 260 F HA 0.144 4.671 4.527 -0.000 0.000 0.364 260 F C 0.733 176.558 175.800 0.042 0.000 1.090 260 F CA 0.123 58.148 58.000 0.042 0.000 1.188 260 F CB 0.601 39.622 39.000 0.035 0.000 1.105 260 F HN 0.484 nan 8.300 nan 0.000 0.536 261 E N 1.650 121.884 120.200 0.057 0.000 2.396 261 E HA 0.573 4.923 4.350 -0.000 0.000 0.251 261 E C 0.874 177.484 176.600 0.018 0.000 0.949 261 E CA -0.645 55.783 56.400 0.047 0.000 0.834 261 E CB 1.009 30.722 29.700 0.021 0.000 1.309 261 E HN 0.497 nan 8.360 nan 0.000 0.405 262 A N 0.681 123.515 122.820 0.024 0.000 1.915 262 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 262 A C 1.841 179.424 177.584 -0.002 0.000 1.198 262 A CA 2.348 54.399 52.037 0.024 0.000 0.647 262 A CB -0.423 18.590 19.000 0.021 0.000 0.825 262 A HN 0.505 nan 8.150 nan 0.000 0.456 263 E N -1.420 118.759 120.200 -0.034 0.000 2.481 263 E HA 0.116 4.466 4.350 -0.000 0.000 0.198 263 E C 1.707 178.238 176.600 -0.115 0.000 1.027 263 E CA 0.724 57.095 56.400 -0.048 0.000 0.900 263 E CB -0.300 29.383 29.700 -0.029 0.000 0.993 263 E HN 0.569 nan 8.360 nan 0.000 0.482 264 T N -1.120 113.301 114.554 -0.222 0.000 2.674 264 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 264 T C 1.804 176.181 174.700 -0.538 0.000 1.039 264 T CA 1.439 63.272 62.100 -0.445 0.000 1.150 264 T CB -0.631 67.789 68.868 -0.747 0.000 0.864 264 T HN 0.379 nan 8.240 nan 0.000 0.427 265 G N 2.327 110.816 108.800 -0.518 0.000 2.476 265 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 265 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 265 G C 1.669 176.568 174.900 -0.001 0.000 1.164 265 G CA 0.936 45.970 45.100 -0.110 0.000 0.768 265 G HN 0.385 nan 8.290 nan 0.000 0.560 266 N N 0.536 119.230 118.700 -0.010 0.000 2.069 266 N HA -0.052 4.687 4.740 -0.000 0.000 0.191 266 N C 2.317 177.837 175.510 0.017 0.000 1.031 266 N CA 0.801 53.861 53.050 0.017 0.000 0.852 266 N CB -0.507 37.985 38.487 0.009 0.000 1.018 266 N HN 0.317 nan 8.380 nan 0.000 0.423 267 L N 0.602 121.817 121.223 -0.014 0.000 2.012 267 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 267 L C 2.240 179.149 176.870 0.066 0.000 1.073 267 L CA 0.988 55.833 54.840 0.009 0.000 0.748 267 L CB -0.508 41.542 42.059 -0.015 0.000 0.891 267 L HN 0.142 nan 8.230 nan 0.000 0.431 268 L N -0.743 120.528 121.223 0.079 0.000 2.093 268 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 268 L C 2.513 179.566 176.870 0.305 0.000 1.085 268 L CA 1.015 56.005 54.840 0.250 0.000 0.755 268 L CB -0.428 41.743 42.059 0.186 0.000 0.904 268 L HN 0.263 nan 8.230 nan 0.000 0.435 269 L N -0.700 120.638 121.223 0.191 0.000 2.046 269 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 269 L C 2.754 179.682 176.870 0.097 0.000 1.077 269 L CA 1.035 55.972 54.840 0.162 0.000 0.747 269 L CB -0.506 41.627 42.059 0.124 0.000 0.896 269 L HN 0.218 nan 8.230 nan 0.000 0.432 270 E N -0.015 120.223 120.200 0.064 0.000 2.110 270 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 270 E C 2.008 178.601 176.600 -0.012 0.000 0.988 270 E CA 1.204 57.618 56.400 0.024 0.000 0.804 270 E CB -0.049 29.661 29.700 0.017 0.000 0.745 270 E HN 0.520 nan 8.360 nan 0.000 0.458 271 E N 0.286 120.479 120.200 -0.010 0.000 2.072 271 E HA -0.178 4.171 4.350 -0.000 0.000 0.191 271 E C 2.164 178.563 176.600 -0.336 0.000 0.985 271 E CA 0.593 56.908 56.400 -0.141 0.000 0.801 271 E CB -0.051 29.600 29.700 -0.082 0.000 0.750 271 E HN 0.064 nan 8.360 nan 0.000 0.452 272 L N 1.854 122.930 121.223 -0.245 0.000 2.012 272 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 272 L C 2.304 179.115 176.870 -0.098 0.000 1.073 272 L CA 2.005 56.723 54.840 -0.203 0.000 0.748 272 L CB -0.554 41.595 42.059 0.151 0.000 0.891 272 L HN 0.023 nan 8.230 nan 0.000 0.431 273 K N -0.809 119.568 120.400 -0.039 0.000 2.097 273 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 273 K C 2.255 178.829 176.600 -0.044 0.000 1.049 273 K CA 1.307 57.581 56.287 -0.022 0.000 0.933 273 K CB -0.074 32.423 32.500 -0.004 0.000 0.717 273 K HN 0.331 nan 8.250 nan 0.000 0.442 274 R N 0.343 120.800 120.500 -0.073 0.000 2.096 274 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 274 R C 1.365 177.615 176.300 -0.085 0.000 1.127 274 R CA 0.510 56.566 56.100 -0.074 0.000 0.968 274 R CB -0.437 29.814 30.300 -0.081 0.000 0.861 274 R HN 0.137 nan 8.270 nan 0.000 0.440 281 N N 1.853 120.599 118.700 0.077 0.000 2.276 281 N HA 0.079 4.819 4.740 -0.000 0.000 0.212 281 N C -0.333 175.195 175.510 0.031 0.000 1.127 281 N CA 0.155 53.230 53.050 0.043 0.000 0.834 281 N CB 0.699 39.201 38.487 0.025 0.000 1.014 281 N HN 0.288 nan 8.380 nan 0.000 0.491 282 Q N 0.739 120.558 119.800 0.032 0.000 2.382 282 Q HA 0.262 4.602 4.340 -0.000 0.000 0.229 282 Q C -2.208 173.804 176.000 0.019 0.000 1.006 282 Q CA -1.709 54.101 55.803 0.012 0.000 0.916 282 Q CB 0.586 29.317 28.738 -0.011 0.000 1.235 282 Q HN 0.019 nan 8.270 nan 0.000 0.512 283 P HA -0.095 nan 4.420 nan 0.000 0.263 283 P C -1.059 176.256 177.300 0.025 0.000 1.175 283 P CA 0.092 63.202 63.100 0.016 0.000 0.761 283 P CB 0.106 31.811 31.700 0.009 0.000 0.794 284 L N 4.212 125.458 121.223 0.039 0.000 2.426 284 L HA 0.491 4.831 4.340 -0.000 0.000 0.271 284 L C -2.300 174.608 176.870 0.062 0.000 1.169 284 L CA -1.768 53.109 54.840 0.062 0.000 0.836 284 L CB -1.433 40.668 42.059 0.071 0.000 1.112 284 L HN 0.217 nan 8.230 nan 0.000 0.465 285 P HA 0.056 nan 4.420 nan 0.000 0.265 285 P C 0.814 178.156 177.300 0.070 0.000 1.193 285 P CA -0.294 62.859 63.100 0.090 0.000 0.765 285 P CB 0.688 32.495 31.700 0.178 0.000 0.823 286 V N 0.958 120.900 119.914 0.046 0.000 2.591 286 V HA -0.058 4.062 4.120 -0.000 0.000 0.249 286 V C 0.874 176.985 176.094 0.028 0.000 1.053 286 V CA 1.930 64.248 62.300 0.030 0.000 1.068 286 V CB -1.080 30.754 31.823 0.019 0.000 0.689 286 V HN 0.730 nan 8.190 nan 0.000 0.462 287 D N -2.256 118.169 120.400 0.041 0.000 2.752 287 D HA 0.197 4.837 4.640 -0.000 0.000 0.313 287 D C 1.016 177.353 176.300 0.061 0.000 1.225 287 D CA -0.777 53.243 54.000 0.032 0.000 0.976 287 D CB 0.677 41.489 40.800 0.020 0.000 1.443 287 D HN -0.195 nan 8.370 nan 0.000 0.515 288 R N -0.571 119.950 120.500 0.035 0.000 2.073 288 R HA -0.155 4.184 4.340 -0.000 0.000 0.234 288 R C 1.693 178.060 176.300 0.111 0.000 1.134 288 R CA 2.512 58.642 56.100 0.050 0.000 0.952 288 R CB -0.907 29.396 30.300 0.005 0.000 0.850 288 R HN 0.707 nan 8.270 nan 0.000 0.433 289 T N -1.542 113.051 114.554 0.066 0.000 2.746 289 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 289 T C 1.823 176.556 174.700 0.055 0.000 1.039 289 T CA 1.561 63.693 62.100 0.052 0.000 1.142 289 T CB -0.306 68.576 68.868 0.023 0.000 0.866 289 T HN 0.486 nan 8.240 nan 0.000 0.444 290 E N -0.154 120.082 120.200 0.059 0.000 2.051 290 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 290 E C 1.871 178.506 176.600 0.058 0.000 0.991 290 E CA 1.061 57.484 56.400 0.038 0.000 0.799 290 E CB -0.347 29.377 29.700 0.040 0.000 0.748 290 E HN 0.604 nan 8.360 nan 0.000 0.449 291 F N 1.969 121.904 119.950 -0.025 0.000 2.091 291 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 291 F C 1.978 177.766 175.800 -0.020 0.000 1.103 291 F CA 2.097 60.089 58.000 -0.013 0.000 1.228 291 F CB -0.043 38.959 39.000 0.002 0.000 0.984 291 F HN 0.042 nan 8.300 nan 0.000 0.477 292 E N -0.358 119.936 120.200 0.158 0.000 2.153 292 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 292 E C 1.829 178.374 176.600 -0.093 0.000 0.988 292 E CA 1.152 57.573 56.400 0.035 0.000 0.811 292 E CB -0.351 29.410 29.700 0.101 0.000 0.746 292 E HN 0.412 nan 8.360 nan 0.000 0.466 293 N N 0.660 119.306 118.700 -0.090 0.000 2.106 293 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 293 N C 1.650 177.019 175.510 -0.234 0.000 1.029 293 N CA 0.816 53.785 53.050 -0.135 0.000 0.848 293 N CB 0.079 38.504 38.487 -0.103 0.000 1.007 293 N HN -0.005 nan 8.380 nan 0.000 0.423 294 R N 0.550 120.878 120.500 -0.288 0.000 2.119 294 R HA -0.114 4.226 4.340 -0.000 0.000 0.246 294 R C 1.951 177.916 176.300 -0.558 0.000 1.146 294 R CA 1.438 57.251 56.100 -0.478 0.000 0.962 294 R CB -1.186 28.855 30.300 -0.430 0.000 0.863 294 R HN 0.312 nan 8.270 nan 0.000 0.442 295 A N 0.718 123.319 122.820 -0.365 0.000 1.897 295 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 295 A C 2.374 179.849 177.584 -0.182 0.000 1.181 295 A CA 0.813 52.741 52.037 -0.181 0.000 0.620 295 A CB -0.379 18.459 19.000 -0.270 0.000 0.821 295 A HN 0.185 nan 8.150 nan 0.000 0.443 296 I N -0.085 120.351 120.570 -0.224 0.000 2.208 296 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 296 I C 2.314 178.285 176.117 -0.244 0.000 1.097 296 I CA 1.187 62.336 61.300 -0.252 0.000 1.363 296 I CB -0.292 37.614 38.000 -0.157 0.000 1.051 296 I HN 0.298 nan 8.210 nan 0.000 0.413 297 L N -0.778 120.304 121.223 -0.235 0.000 2.093 297 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 297 L C 2.513 179.299 176.870 -0.140 0.000 1.085 297 L CA 1.124 55.839 54.840 -0.208 0.000 0.755 297 L CB -0.599 41.289 42.059 -0.285 0.000 0.904 297 L HN 0.119 nan 8.230 nan 0.000 0.435 298 F N 0.457 120.304 119.950 -0.171 0.000 2.095 298 F HA -0.219 4.307 4.527 -0.000 0.000 0.298 298 F C 2.328 178.029 175.800 -0.166 0.000 1.104 298 F CA 1.320 59.228 58.000 -0.154 0.000 1.232 298 F CB -0.854 38.041 39.000 -0.175 0.000 0.987 298 F HN -0.067 nan 8.300 nan 0.000 0.475 299 L N -1.564 119.609 121.223 -0.084 0.000 2.131 299 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 299 L C 2.528 179.318 176.870 -0.134 0.000 1.092 299 L CA 0.826 55.496 54.840 -0.284 0.000 0.759 299 L CB -0.912 40.609 42.059 -0.896 0.000 0.903 299 L HN 0.198 nan 8.230 nan 0.000 0.435 300 C N -0.168 119.083 119.300 -0.081 0.000 2.413 300 C HA -0.171 4.289 4.460 -0.000 0.000 0.276 300 C C 2.717 177.772 174.990 0.108 0.000 1.248 300 C CA 0.625 59.696 59.018 0.088 0.000 1.742 300 C CB -0.847 26.922 27.740 0.050 0.000 2.017 300 C HN 0.450 nan 8.230 nan 0.000 0.481 301 L N 0.161 121.443 121.223 0.099 0.000 2.083 301 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 301 L C 2.652 179.597 176.870 0.125 0.000 1.083 301 L CA 1.668 56.586 54.840 0.130 0.000 0.752 301 L CB -1.327 40.810 42.059 0.129 0.000 0.899 301 L HN 0.384 nan 8.230 nan 0.000 0.433 302 T N -0.763 113.851 114.554 0.099 0.000 2.684 302 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 302 T C 1.814 176.592 174.700 0.129 0.000 1.036 302 T CA 1.268 63.425 62.100 0.094 0.000 1.148 302 T CB -0.118 68.791 68.868 0.069 0.000 0.863 302 T HN 0.299 nan 8.240 nan 0.000 0.436 303 E N 1.089 121.386 120.200 0.162 0.000 2.077 303 E HA 0.002 4.351 4.350 -0.000 0.000 0.193 303 E C 2.344 179.051 176.600 0.178 0.000 0.989 303 E CA 0.690 57.195 56.400 0.175 0.000 0.800 303 E CB -0.488 29.334 29.700 0.202 0.000 0.746 303 E HN 0.463 nan 8.360 nan 0.000 0.452 304 L N 0.782 122.103 121.223 0.163 0.000 2.131 304 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 304 L C 2.645 179.658 176.870 0.238 0.000 1.092 304 L CA 1.064 56.011 54.840 0.179 0.000 0.759 304 L CB -0.317 41.840 42.059 0.165 0.000 0.903 304 L HN 0.089 nan 8.230 nan 0.000 0.435 305 K N -0.036 120.482 120.400 0.197 0.000 2.026 305 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 305 K C 2.231 178.928 176.600 0.161 0.000 1.048 305 K CA 1.536 57.929 56.287 0.176 0.000 0.929 305 K CB 0.041 32.617 32.500 0.126 0.000 0.713 305 K HN 0.054 nan 8.250 nan 0.000 0.439 306 Q N 0.126 120.012 119.800 0.144 0.000 2.119 306 Q HA -0.142 4.198 4.340 -0.000 0.000 0.201 306 Q C 1.732 177.797 176.000 0.109 0.000 0.972 306 Q CA 1.553 57.420 55.803 0.106 0.000 0.847 306 Q CB -0.409 28.380 28.738 0.085 0.000 0.903 306 Q HN 0.384 nan 8.270 nan 0.000 0.433 307 F N -0.146 119.819 119.950 0.024 0.000 2.120 307 F HA -0.219 4.308 4.527 -0.000 0.000 0.300 307 F C 1.523 177.319 175.800 -0.007 0.000 1.095 307 F CA 1.505 59.501 58.000 -0.008 0.000 1.249 307 F CB -0.054 38.940 39.000 -0.010 0.000 0.995 307 F HN 0.114 nan 8.300 nan 0.000 0.480 308 L N -1.082 120.299 121.223 0.263 0.000 2.156 308 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 308 L C 2.272 179.219 176.870 0.129 0.000 1.095 308 L CA 0.499 55.486 54.840 0.245 0.000 0.770 308 L CB -0.635 41.624 42.059 0.332 0.000 0.914 308 L HN -0.010 nan 8.230 nan 0.000 0.439 309 V N 0.098 120.064 119.914 0.086 0.000 2.343 309 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 309 V C 2.202 178.296 176.094 0.000 0.000 1.051 309 V CA 1.704 64.038 62.300 0.056 0.000 1.036 309 V CB -0.612 31.238 31.823 0.045 0.000 0.654 309 V HN 0.481 nan 8.190 nan 0.000 0.451 310 N N 0.208 118.851 118.700 -0.095 0.000 2.142 310 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 310 N C 1.979 177.308 175.510 -0.302 0.000 1.023 310 N CA 1.486 54.420 53.050 -0.194 0.000 0.852 310 N CB -0.415 37.888 38.487 -0.307 0.000 0.998 310 N HN 0.449 nan 8.380 nan 0.000 0.424 311 R N 1.226 121.463 120.500 -0.440 0.000 2.092 311 R HA 0.005 4.345 4.340 -0.000 0.000 0.231 311 R C 2.040 178.098 176.300 -0.403 0.000 1.119 311 R CA 1.189 56.919 56.100 -0.617 0.000 0.970 311 R CB 0.032 29.748 30.300 -0.973 0.000 0.864 311 R HN 0.092 nan 8.270 nan 0.000 0.440 312 K N -0.674 119.680 120.400 -0.076 0.000 2.057 312 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 312 K C 2.026 178.700 176.600 0.123 0.000 1.050 312 K CA 1.809 58.197 56.287 0.169 0.000 0.935 312 K CB -0.248 32.404 32.500 0.255 0.000 0.715 312 K HN 0.419 nan 8.250 nan 0.000 0.439 313 H N -0.867 118.172 119.070 -0.052 0.000 2.357 313 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 313 H C 1.641 176.927 175.328 -0.071 0.000 1.082 313 H CA 1.019 57.033 56.048 -0.057 0.000 1.342 313 H CB 0.121 29.831 29.762 -0.087 0.000 1.389 313 H HN 0.327 nan 8.280 nan 0.000 0.511 314 A N 0.669 123.373 122.820 -0.195 0.000 2.121 314 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 314 A C 1.581 179.142 177.584 -0.037 0.000 1.154 314 A CA 1.333 53.234 52.037 -0.226 0.000 0.679 314 A CB -0.819 17.996 19.000 -0.308 0.000 0.795 314 A HN 0.688 nan 8.150 nan 0.000 0.458 317 L N 0.000 121.325 121.223 0.170 0.000 2.949 317 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 317 L CA 0.000 54.978 54.840 0.230 0.000 0.813 317 L CB 0.000 42.186 42.059 0.212 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502