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 2nxx_1_A DATA FIRST_RESID 180 DATA SEQUENCE DMPLERIIEA EKRVECNDPL VALVVNENNT TVNNICQATH KQLFQLVQWA DATA SEQUENCE KLVPHFTSLP LTDQVQLLRA GWNELLIAAF SHRSMQAQDA IVLATGLTVN DATA SEQUENCE KSTAHAVGVG NIYDRVLSEL VNKMKEMKMD KTELGCLRAI ILYNPDVRGI DATA SEQUENCE KSVQEVEMLR EKIYGVLEEY TRTTHPNEPG RFAKLLLRLP ALRSIGLKCL DATA SEQUENCE EHLFFFKLIG DVPIDTFLME MLEG 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 180 D HA 0.000 nan 4.640 nan 0.000 0.175 180 D C 0.000 176.365 176.300 0.108 0.000 2.045 180 D CA 0.000 54.028 54.000 0.047 0.000 0.868 180 D CB 0.000 40.919 40.800 0.198 0.000 0.688 181 M N 3.874 123.521 119.600 0.079 0.000 2.106 181 M HA 0.324 4.593 4.480 -0.350 0.000 0.241 181 M C -2.741 173.594 176.300 0.058 0.000 0.946 181 M CA -1.363 53.985 55.300 0.079 0.000 1.024 181 M CB 1.446 34.063 32.600 0.029 0.000 2.191 181 M HN 0.182 nan 8.290 nan 0.000 0.429 182 P HA 0.225 nan 4.420 nan 0.000 0.287 182 P C 0.790 178.101 177.300 0.018 0.000 1.294 182 P CA -0.536 62.582 63.100 0.029 0.000 0.776 182 P CB 0.932 32.640 31.700 0.015 0.000 0.889 183 L N 3.830 125.066 121.223 0.021 0.000 2.353 183 L HA -0.132 3.998 4.340 -0.350 0.000 0.220 183 L C 1.457 178.324 176.870 -0.005 0.000 1.133 183 L CA 1.825 56.670 54.840 0.008 0.000 0.798 183 L CB -0.797 41.282 42.059 0.033 0.000 0.922 183 L HN 0.335 nan 8.230 nan 0.000 0.445 184 E N -1.022 119.180 120.200 0.003 0.000 2.051 184 E HA -0.175 3.964 4.350 -0.350 0.000 0.189 184 E C 2.195 178.784 176.600 -0.018 0.000 0.979 184 E CA 0.678 57.077 56.400 -0.002 0.000 0.803 184 E CB -0.173 29.529 29.700 0.004 0.000 0.761 184 E HN 0.207 nan 8.360 nan 0.000 0.451 185 R N 1.025 121.510 120.500 -0.025 0.000 2.091 185 R HA -0.092 4.038 4.340 -0.350 0.000 0.238 185 R C 2.089 178.351 176.300 -0.064 0.000 1.136 185 R CA 1.215 57.286 56.100 -0.048 0.000 0.959 185 R CB -0.390 29.881 30.300 -0.050 0.000 0.856 185 R HN 0.227 nan 8.270 nan 0.000 0.437 186 I N 0.160 120.701 120.570 -0.049 0.000 2.202 186 I HA -0.229 3.731 4.170 -0.350 0.000 0.242 186 I C 1.876 177.975 176.117 -0.031 0.000 1.091 186 I CA 1.079 62.348 61.300 -0.051 0.000 1.368 186 I CB -0.405 37.576 38.000 -0.031 0.000 1.058 186 I HN 0.166 nan 8.210 nan 0.000 0.410 187 I N -0.232 120.316 120.570 -0.036 0.000 2.454 187 I HA -0.204 3.756 4.170 -0.350 0.000 0.254 187 I C 2.246 178.357 176.117 -0.010 0.000 1.156 187 I CA 1.573 62.855 61.300 -0.030 0.000 1.433 187 I CB -0.738 37.243 38.000 -0.031 0.000 1.082 187 I HN 0.116 nan 8.210 nan 0.000 0.432 188 E N 1.949 122.138 120.200 -0.018 0.000 2.028 188 E HA -0.092 4.048 4.350 -0.350 0.000 0.191 188 E C 2.263 178.855 176.600 -0.014 0.000 0.988 188 E CA 1.807 58.197 56.400 -0.017 0.000 0.799 188 E CB -0.639 29.043 29.700 -0.031 0.000 0.755 188 E HN 0.501 nan 8.360 nan 0.000 0.447 189 A N 0.449 123.241 122.820 -0.047 0.000 1.948 189 A HA -0.243 3.866 4.320 -0.350 0.000 0.220 189 A C 2.193 179.861 177.584 0.141 0.000 1.177 189 A CA 2.102 54.099 52.037 -0.067 0.000 0.636 189 A CB -0.776 18.038 19.000 -0.309 0.000 0.815 189 A HN 0.344 nan 8.150 nan 0.000 0.449 190 E N -0.453 119.850 120.200 0.173 0.000 2.285 190 E HA -0.060 4.079 4.350 -0.350 0.000 0.194 190 E C 1.908 178.545 176.600 0.061 0.000 0.997 190 E CA 1.220 57.724 56.400 0.173 0.000 0.845 190 E CB -0.093 29.656 29.700 0.080 0.000 0.782 190 E HN 0.653 nan 8.360 nan 0.000 0.491 191 K N -0.189 120.237 120.400 0.043 0.000 2.067 191 K HA -0.070 4.040 4.320 -0.350 0.000 0.203 191 K C 2.116 178.733 176.600 0.028 0.000 1.048 191 K CA 0.704 57.006 56.287 0.025 0.000 0.954 191 K CB -0.019 32.492 32.500 0.017 0.000 0.737 191 K HN -0.104 nan 8.250 nan 0.000 0.444 192 R N 0.486 121.002 120.500 0.026 0.000 2.211 192 R HA -0.083 4.047 4.340 -0.350 0.000 0.240 192 R C 1.246 177.564 176.300 0.031 0.000 1.144 192 R CA 1.363 57.476 56.100 0.022 0.000 0.992 192 R CB -0.098 30.203 30.300 0.003 0.000 0.869 192 R HN 0.119 nan 8.270 nan 0.000 0.462 193 V N 0.057 119.995 119.914 0.040 0.000 3.605 193 V HA 0.089 3.999 4.120 -0.350 0.000 0.284 193 V C 0.306 176.411 176.094 0.018 0.000 1.386 193 V CA -0.152 62.166 62.300 0.030 0.000 1.053 193 V CB -0.156 31.686 31.823 0.031 0.000 0.857 193 V HN 0.325 nan 8.190 nan 0.000 0.436 194 E N 1.160 121.372 120.200 0.020 0.000 2.918 194 E HA -0.141 3.999 4.350 -0.350 0.000 0.232 194 E C -0.130 176.485 176.600 0.026 0.000 1.073 194 E CA -0.103 56.308 56.400 0.018 0.000 0.949 194 E CB -0.068 29.646 29.700 0.023 0.000 0.937 194 E HN 0.546 nan 8.360 nan 0.000 0.536 195 C N 5.731 125.046 119.300 0.025 0.000 2.463 195 C HA 0.450 4.700 4.460 -0.350 0.000 0.380 195 C C -0.282 174.729 174.990 0.035 0.000 1.264 195 C CA -0.454 58.582 59.018 0.030 0.000 2.161 195 C CB 0.118 27.875 27.740 0.028 0.000 2.515 195 C HN 0.848 nan 8.230 nan 0.000 0.565 196 N N 3.621 122.340 118.700 0.031 0.000 3.547 196 N HA 0.142 4.672 4.740 -0.350 0.000 0.203 196 N C -1.046 174.479 175.510 0.024 0.000 1.410 196 N CA -0.066 53.002 53.050 0.030 0.000 0.811 196 N CB 0.784 39.291 38.487 0.033 0.000 1.665 196 N HN 0.839 nan 8.380 nan 0.000 0.686 197 D N 0.623 121.036 120.400 0.020 0.000 3.041 197 D HA 0.335 4.765 4.640 -0.350 0.000 0.201 197 D C -0.962 175.346 176.300 0.013 0.000 1.432 197 D CA 0.382 54.391 54.000 0.016 0.000 1.469 197 D CB -0.380 40.429 40.800 0.015 0.000 1.051 197 D HN 0.374 nan 8.370 nan 0.000 0.203 198 P HA 0.446 nan 4.420 nan 0.000 0.299 198 P C -0.347 176.958 177.300 0.008 0.000 1.363 198 P CA 0.071 63.175 63.100 0.007 0.000 0.837 198 P CB 1.573 33.274 31.700 0.003 0.000 2.115 199 L N -0.981 120.244 121.223 0.005 0.000 2.436 199 L HA 0.159 4.289 4.340 -0.350 0.000 0.298 199 L C -1.372 175.498 176.870 0.001 0.000 1.267 199 L CA -0.004 54.840 54.840 0.006 0.000 0.646 199 L CB -0.483 41.581 42.059 0.009 0.000 0.954 199 L HN -0.159 nan 8.230 nan 0.000 0.516 200 V N 1.864 121.775 119.914 -0.004 0.000 2.415 200 V HA 0.630 4.539 4.120 -0.350 0.000 0.267 200 V C 1.374 177.460 176.094 -0.014 0.000 1.042 200 V CA 0.271 62.566 62.300 -0.009 0.000 1.000 200 V CB 0.726 32.541 31.823 -0.013 0.000 1.015 200 V HN 0.589 nan 8.190 nan 0.000 0.478 201 A N 5.613 128.427 122.820 -0.011 0.000 2.498 201 A HA 0.429 4.539 4.320 -0.350 0.000 0.239 201 A C -0.223 177.346 177.584 -0.025 0.000 1.068 201 A CA -0.226 51.802 52.037 -0.015 0.000 0.766 201 A CB 0.152 19.146 19.000 -0.010 0.000 1.003 201 A HN 0.814 nan 8.150 nan 0.000 0.497 202 L N 3.135 124.336 121.223 -0.036 0.000 2.426 202 L HA 0.405 4.534 4.340 -0.350 0.000 0.271 202 L C -0.089 176.753 176.870 -0.046 0.000 1.169 202 L CA 0.418 55.229 54.840 -0.048 0.000 0.836 202 L CB 1.105 43.123 42.059 -0.067 0.000 1.112 202 L HN 0.417 nan 8.230 nan 0.000 0.465 203 V N 5.708 125.594 119.914 -0.046 0.000 2.364 203 V HA 0.184 4.094 4.120 -0.350 0.000 0.272 203 V C 0.332 176.393 176.094 -0.054 0.000 1.036 203 V CA -0.566 61.710 62.300 -0.041 0.000 0.880 203 V CB 1.154 32.958 31.823 -0.032 0.000 0.991 203 V HN 0.628 nan 8.190 nan 0.000 0.460 204 V N 2.343 122.225 119.914 -0.053 0.000 2.052 204 V HA 0.472 4.382 4.120 -0.350 0.000 0.281 204 V C 0.132 176.200 176.094 -0.043 0.000 1.668 204 V CA -0.039 62.220 62.300 -0.068 0.000 1.621 204 V CB -1.513 30.277 31.823 -0.055 0.000 1.488 204 V HN 0.807 nan 8.190 nan 0.000 0.513 205 N N 1.512 120.187 118.700 -0.041 0.000 2.416 205 N HA 0.358 4.888 4.740 -0.350 0.000 0.276 205 N C -0.207 175.287 175.510 -0.027 0.000 1.261 205 N CA -0.644 52.390 53.050 -0.026 0.000 0.790 205 N CB 2.168 40.643 38.487 -0.020 0.000 1.554 205 N HN 0.474 nan 8.380 nan 0.000 0.481 206 E N 0.203 120.392 120.200 -0.019 0.000 2.296 206 E HA -0.014 4.126 4.350 -0.350 0.000 0.196 206 E C 0.014 176.605 176.600 -0.016 0.000 1.143 206 E CA -0.075 56.315 56.400 -0.017 0.000 1.145 206 E CB -0.609 29.084 29.700 -0.012 0.000 1.215 206 E HN 0.420 nan 8.360 nan 0.000 0.447 207 N N 1.528 120.218 118.700 -0.018 0.000 2.523 207 N HA -0.167 4.363 4.740 -0.350 0.000 0.208 207 N C 0.398 175.898 175.510 -0.017 0.000 1.313 207 N CA 0.217 53.258 53.050 -0.016 0.000 0.853 207 N CB -0.582 37.895 38.487 -0.016 0.000 1.090 207 N HN 0.139 nan 8.380 nan 0.000 0.463 208 N N -2.055 116.634 118.700 -0.017 0.000 2.628 208 N HA -0.305 4.225 4.740 -0.350 0.000 0.247 208 N C -0.537 174.962 175.510 -0.020 0.000 1.157 208 N CA 1.767 54.806 53.050 -0.018 0.000 0.729 208 N CB -1.864 36.614 38.487 -0.015 0.000 1.083 208 N HN 0.429 nan 8.380 nan 0.000 0.554 209 T N -1.083 113.459 114.554 -0.021 0.000 3.098 209 T HA 0.032 4.171 4.350 -0.350 0.000 0.246 209 T C 1.908 176.592 174.700 -0.027 0.000 0.983 209 T CA 1.344 63.431 62.100 -0.022 0.000 1.094 209 T CB -0.258 68.598 68.868 -0.020 0.000 1.035 209 T HN 0.585 nan 8.240 nan 0.000 0.456 210 T N 1.523 116.059 114.554 -0.030 0.000 2.803 210 T HA -0.079 4.060 4.350 -0.350 0.000 0.269 210 T C 1.978 176.655 174.700 -0.038 0.000 1.052 210 T CA 0.980 63.057 62.100 -0.037 0.000 1.136 210 T CB -1.012 67.830 68.868 -0.044 0.000 0.864 210 T HN 0.152 nan 8.240 nan 0.000 0.467 211 V N 2.659 122.553 119.914 -0.032 0.000 2.594 211 V HA -0.136 3.773 4.120 -0.350 0.000 0.253 211 V C 2.497 178.575 176.094 -0.027 0.000 1.069 211 V CA 1.709 63.992 62.300 -0.028 0.000 1.082 211 V CB -0.717 31.093 31.823 -0.022 0.000 0.680 211 V HN 0.594 nan 8.190 nan 0.000 0.469 212 N N -0.125 118.558 118.700 -0.029 0.000 2.402 212 N HA -0.016 4.514 4.740 -0.350 0.000 0.174 212 N C 1.617 177.110 175.510 -0.030 0.000 1.027 212 N CA 0.540 53.573 53.050 -0.029 0.000 0.891 212 N CB -0.241 38.230 38.487 -0.028 0.000 1.016 212 N HN 0.464 nan 8.380 nan 0.000 0.439 213 N N 1.534 120.214 118.700 -0.033 0.000 2.188 213 N HA 0.016 4.546 4.740 -0.350 0.000 0.184 213 N C 1.877 177.357 175.510 -0.050 0.000 1.018 213 N CA 0.573 53.601 53.050 -0.038 0.000 0.858 213 N CB 0.088 38.552 38.487 -0.039 0.000 0.989 213 N HN 0.275 nan 8.380 nan 0.000 0.426 214 I N 0.228 120.766 120.570 -0.054 0.000 2.193 214 I HA -0.230 3.729 4.170 -0.350 0.000 0.240 214 I C 2.693 178.774 176.117 -0.059 0.000 1.084 214 I CA 0.576 61.834 61.300 -0.070 0.000 1.365 214 I CB -0.303 37.663 38.000 -0.056 0.000 1.064 214 I HN 0.183 nan 8.210 nan 0.000 0.410 215 C N 0.830 120.110 119.300 -0.032 0.000 2.413 215 C HA -0.224 4.026 4.460 -0.350 0.000 0.277 215 C C 2.927 177.921 174.990 0.007 0.000 1.265 215 C CA 1.638 60.648 59.018 -0.013 0.000 1.752 215 C CB -0.793 26.936 27.740 -0.019 0.000 1.998 215 C HN 0.508 nan 8.230 nan 0.000 0.489 216 Q N 1.108 120.905 119.800 -0.005 0.000 2.046 216 Q HA 0.042 4.172 4.340 -0.350 0.000 0.200 216 Q C 2.292 178.306 176.000 0.023 0.000 0.975 216 Q CA 2.562 58.379 55.803 0.022 0.000 0.836 216 Q CB -0.676 28.063 28.738 0.001 0.000 0.896 216 Q HN 0.677 nan 8.270 nan 0.000 0.428 217 A N -0.540 122.256 122.820 -0.039 0.000 1.917 217 A HA -0.231 3.879 4.320 -0.350 0.000 0.219 217 A C 2.308 179.818 177.584 -0.124 0.000 1.182 217 A CA 2.173 54.155 52.037 -0.093 0.000 0.633 217 A CB -1.226 17.680 19.000 -0.158 0.000 0.819 217 A HN 0.508 nan 8.150 nan 0.000 0.448 218 T N -1.403 113.079 114.554 -0.121 0.000 2.614 218 T HA -0.186 3.954 4.350 -0.350 0.000 0.263 218 T C 1.885 176.621 174.700 0.060 0.000 1.055 218 T CA 1.913 63.962 62.100 -0.085 0.000 1.162 218 T CB -0.562 68.304 68.868 -0.004 0.000 0.863 218 T HN 0.766 nan 8.240 nan 0.000 0.414 219 H N 1.254 120.341 119.070 0.028 0.000 2.321 219 H HA -0.088 4.261 4.556 -0.346 0.000 0.295 219 H C 2.317 177.728 175.328 0.138 0.000 1.102 219 H CA 2.230 58.335 56.048 0.095 0.000 1.266 219 H CB -0.117 29.675 29.762 0.051 0.000 1.363 219 H HN 0.261 nan 8.280 nan 0.000 0.492 220 K N -0.432 120.005 120.400 0.062 0.000 2.057 220 K HA -0.226 3.884 4.320 -0.350 0.000 0.206 220 K C 2.409 179.036 176.600 0.046 0.000 1.050 220 K CA 1.598 57.915 56.287 0.050 0.000 0.935 220 K CB -0.057 32.481 32.500 0.064 0.000 0.715 220 K HN 0.292 nan 8.250 nan 0.000 0.439 221 Q N 0.843 120.650 119.800 0.011 0.000 2.061 221 Q HA -0.113 4.017 4.340 -0.350 0.000 0.204 221 Q C 1.927 177.927 176.000 0.000 0.000 0.984 221 Q CA 1.721 57.526 55.803 0.005 0.000 0.846 221 Q CB -0.096 28.632 28.738 -0.016 0.000 0.902 221 Q HN 0.368 nan 8.270 nan 0.000 0.421 222 L N -0.772 120.475 121.223 0.041 0.000 2.156 222 L HA -0.075 4.055 4.340 -0.350 0.000 0.208 222 L C 2.113 179.019 176.870 0.062 0.000 1.095 222 L CA 0.639 55.500 54.840 0.035 0.000 0.770 222 L CB -0.440 41.757 42.059 0.230 0.000 0.914 222 L HN 0.288 nan 8.230 nan 0.000 0.439 223 F N 1.127 121.014 119.950 -0.105 0.000 2.163 223 F HA -0.173 4.149 4.527 -0.343 0.000 0.297 223 F C 2.592 178.343 175.800 -0.082 0.000 1.094 223 F CA 1.416 59.334 58.000 -0.138 0.000 1.290 223 F CB -0.257 38.591 39.000 -0.254 0.000 1.017 223 F HN 0.028 nan 8.300 nan 0.000 0.483 224 Q N -0.144 119.578 119.800 -0.130 0.000 2.226 224 Q HA -0.189 3.941 4.340 -0.350 0.000 0.204 224 Q C 2.144 178.051 176.000 -0.154 0.000 0.975 224 Q CA 1.433 57.134 55.803 -0.170 0.000 0.866 224 Q CB -0.444 28.265 28.738 -0.050 0.000 0.915 224 Q HN 0.455 nan 8.270 nan 0.000 0.440 225 L N 0.141 121.266 121.223 -0.164 0.000 1.994 225 L HA -0.154 3.976 4.340 -0.350 0.000 0.208 225 L C 2.081 178.898 176.870 -0.089 0.000 1.071 225 L CA 1.647 56.389 54.840 -0.163 0.000 0.745 225 L CB -0.579 41.297 42.059 -0.304 0.000 0.892 225 L HN -0.038 nan 8.230 nan 0.000 0.431 226 V N -0.297 119.512 119.914 -0.175 0.000 2.453 226 V HA -0.260 3.649 4.120 -0.350 0.000 0.247 226 V C 2.558 178.516 176.094 -0.226 0.000 1.048 226 V CA 1.763 63.967 62.300 -0.160 0.000 1.049 226 V CB -0.855 30.868 31.823 -0.167 0.000 0.672 226 V HN 0.658 nan 8.190 nan 0.000 0.457 227 Q N -0.874 118.679 119.800 -0.411 0.000 2.096 227 Q HA -0.294 3.836 4.340 -0.350 0.000 0.204 227 Q C 2.107 177.982 176.000 -0.208 0.000 0.982 227 Q CA 2.534 58.078 55.803 -0.431 0.000 0.850 227 Q CB -0.251 28.086 28.738 -0.668 0.000 0.901 227 Q HN 0.771 nan 8.270 nan 0.000 0.422 228 W N 0.671 121.789 121.300 -0.303 0.000 2.354 228 W HA -0.139 4.430 4.660 -0.153 0.000 0.315 228 W C 2.157 178.509 176.519 -0.279 0.000 1.206 228 W CA 2.270 59.462 57.345 -0.255 0.000 1.290 228 W CB -0.652 28.656 29.460 -0.253 0.000 1.152 228 W HN 0.218 nan 8.180 nan 0.000 0.489 229 A N 0.884 123.448 122.820 -0.428 0.000 1.940 229 A HA -0.262 3.848 4.320 -0.350 0.000 0.219 229 A C 1.939 179.165 177.584 -0.597 0.000 1.176 229 A CA 2.256 53.746 52.037 -0.911 0.000 0.631 229 A CB -0.792 17.740 19.000 -0.781 0.000 0.814 229 A HN 0.461 nan 8.150 nan 0.000 0.446 230 K N -0.437 119.840 120.400 -0.205 0.000 2.211 230 K HA 0.065 4.175 4.320 -0.350 0.000 0.203 230 K C 1.415 177.937 176.600 -0.130 0.000 1.050 230 K CA 0.960 57.240 56.287 -0.012 0.000 0.945 230 K CB -0.263 32.218 32.500 -0.031 0.000 0.732 230 K HN 0.469 nan 8.250 nan 0.000 0.451 231 L N 1.245 122.302 121.223 -0.277 0.000 2.554 231 L HA 0.034 4.163 4.340 -0.350 0.000 0.226 231 L C 0.351 177.026 176.870 -0.325 0.000 1.137 231 L CA -0.112 54.570 54.840 -0.263 0.000 0.863 231 L CB 0.215 42.124 42.059 -0.250 0.000 0.985 231 L HN -0.108 nan 8.230 nan 0.000 0.451 232 V N 1.136 120.774 119.914 -0.460 0.000 2.488 232 V HA 0.161 4.071 4.120 -0.350 0.000 0.277 232 V C -1.939 174.087 176.094 -0.113 0.000 1.046 232 V CA -1.570 60.482 62.300 -0.414 0.000 0.986 232 V CB 0.711 32.084 31.823 -0.749 0.000 0.989 232 V HN 0.019 nan 8.190 nan 0.000 0.475 233 P HA -0.081 nan 4.420 nan 0.000 0.255 233 P C 0.373 177.823 177.300 0.250 0.000 1.151 233 P CA 0.942 64.069 63.100 0.046 0.000 0.767 233 P CB -0.197 31.603 31.700 0.166 0.000 0.736 234 H N -0.385 118.723 119.070 0.063 0.000 3.415 234 H HA -0.237 4.107 4.556 -0.353 0.000 0.213 234 H C 1.002 176.418 175.328 0.148 0.000 1.091 234 H CA 0.745 56.832 56.048 0.065 0.000 1.182 234 H CB -1.931 27.839 29.762 0.013 0.000 1.160 234 H HN 0.415 nan 8.280 nan 0.000 0.319 235 F N 2.841 122.867 119.950 0.127 0.000 2.102 235 F HA -0.162 4.173 4.527 -0.321 0.000 0.298 235 F C 2.746 178.562 175.800 0.026 0.000 1.105 235 F CA 2.327 60.381 58.000 0.090 0.000 1.239 235 F CB -0.244 38.698 39.000 -0.097 0.000 0.991 235 F HN 0.250 nan 8.300 nan 0.000 0.474 236 T N -2.961 111.538 114.554 -0.092 0.000 3.051 236 T HA -0.076 4.064 4.350 -0.350 0.000 0.269 236 T C 1.843 176.453 174.700 -0.149 0.000 1.127 236 T CA 1.162 63.149 62.100 -0.189 0.000 1.107 236 T CB -0.690 68.128 68.868 -0.083 0.000 0.898 236 T HN 0.205 nan 8.240 nan 0.000 0.517 237 S N 0.718 116.370 115.700 -0.080 0.000 2.603 237 S HA 0.340 4.600 4.470 -0.350 0.000 0.220 237 S C 0.594 175.156 174.600 -0.063 0.000 0.967 237 S CA -0.180 57.995 58.200 -0.043 0.000 0.920 237 S CB -0.328 62.891 63.200 0.032 0.000 0.773 237 S HN 0.476 nan 8.310 nan 0.000 0.529 238 L N 1.928 123.074 121.223 -0.128 0.000 2.399 238 L HA 0.351 4.480 4.340 -0.350 0.000 0.266 238 L C -2.444 174.341 176.870 -0.143 0.000 1.114 238 L CA -2.586 52.179 54.840 -0.126 0.000 0.804 238 L CB 0.148 42.114 42.059 -0.155 0.000 1.146 238 L HN -0.150 nan 8.230 nan 0.000 0.451 239 P HA -0.074 nan 4.420 nan 0.000 0.264 239 P C 0.699 177.939 177.300 -0.101 0.000 1.193 239 P CA -0.197 62.857 63.100 -0.077 0.000 0.763 239 P CB 0.451 32.123 31.700 -0.046 0.000 0.810 240 L N 3.423 124.592 121.223 -0.090 0.000 2.034 240 L HA -0.232 3.898 4.340 -0.350 0.000 0.217 240 L C 2.352 179.184 176.870 -0.064 0.000 1.077 240 L CA 3.166 57.952 54.840 -0.089 0.000 0.769 240 L CB -1.987 40.038 42.059 -0.057 0.000 0.890 240 L HN 0.482 nan 8.230 nan 0.000 0.435 241 T N -3.776 110.756 114.554 -0.037 0.000 2.759 241 T HA -0.207 3.932 4.350 -0.350 0.000 0.269 241 T C 1.589 176.286 174.700 -0.006 0.000 1.042 241 T CA 1.564 63.656 62.100 -0.013 0.000 1.140 241 T CB -0.360 68.505 68.868 -0.005 0.000 0.864 241 T HN 0.194 nan 8.240 nan 0.000 0.455 242 D N 1.900 122.287 120.400 -0.022 0.000 2.144 242 D HA -0.072 4.358 4.640 -0.350 0.000 0.200 242 D C 2.537 178.842 176.300 0.008 0.000 0.978 242 D CA 1.286 55.286 54.000 0.000 0.000 0.833 242 D CB -0.337 40.458 40.800 -0.008 0.000 0.961 242 D HN 0.804 nan 8.370 nan 0.000 0.470 243 Q N 0.027 119.765 119.800 -0.103 0.000 2.369 243 Q HA -0.003 4.127 4.340 -0.350 0.000 0.206 243 Q C 1.869 177.946 176.000 0.128 0.000 0.963 243 Q CA 0.663 56.383 55.803 -0.138 0.000 0.894 243 Q CB 0.060 28.343 28.738 -0.758 0.000 0.965 243 Q HN 0.132 nan 8.270 nan 0.000 0.475 244 V N 1.098 121.050 119.914 0.063 0.000 2.346 244 V HA -0.178 3.732 4.120 -0.350 0.000 0.244 244 V C 2.355 178.516 176.094 0.112 0.000 1.037 244 V CA 1.390 63.747 62.300 0.094 0.000 1.029 244 V CB -0.324 31.530 31.823 0.051 0.000 0.663 244 V HN 0.293 nan 8.190 nan 0.000 0.454 245 Q N -0.445 119.409 119.800 0.090 0.000 2.084 245 Q HA -0.156 3.974 4.340 -0.350 0.000 0.202 245 Q C 2.236 178.311 176.000 0.126 0.000 0.978 245 Q CA 1.419 57.276 55.803 0.091 0.000 0.844 245 Q CB -0.560 28.221 28.738 0.071 0.000 0.898 245 Q HN 0.403 nan 8.270 nan 0.000 0.426 246 L N 0.196 121.518 121.223 0.165 0.000 2.083 246 L HA -0.137 3.993 4.340 -0.350 0.000 0.209 246 L C 2.270 179.243 176.870 0.172 0.000 1.083 246 L CA 1.372 56.324 54.840 0.187 0.000 0.752 246 L CB -0.801 41.427 42.059 0.282 0.000 0.899 246 L HN 0.170 nan 8.230 nan 0.000 0.433 247 L N -1.230 120.117 121.223 0.208 0.000 2.131 247 L HA -0.138 3.991 4.340 -0.350 0.000 0.206 247 L C 2.701 179.729 176.870 0.264 0.000 1.087 247 L CA 0.888 55.845 54.840 0.195 0.000 0.767 247 L CB -0.420 41.765 42.059 0.209 0.000 0.917 247 L HN 0.274 nan 8.230 nan 0.000 0.441 248 R N 0.735 121.360 120.500 0.209 0.000 2.081 248 R HA -0.169 3.961 4.340 -0.350 0.000 0.235 248 R C 2.194 178.626 176.300 0.219 0.000 1.131 248 R CA 1.542 57.723 56.100 0.135 0.000 0.960 248 R CB -0.245 30.072 30.300 0.028 0.000 0.856 248 R HN 0.283 nan 8.270 nan 0.000 0.436 249 A N 0.323 123.248 122.820 0.176 0.000 1.872 249 A HA 0.032 4.142 4.320 -0.350 0.000 0.214 249 A C 2.330 180.008 177.584 0.157 0.000 1.187 249 A CA 1.370 53.496 52.037 0.149 0.000 0.614 249 A CB -0.910 18.154 19.000 0.107 0.000 0.826 249 A HN 0.568 nan 8.150 nan 0.000 0.442 250 G N -2.126 106.767 108.800 0.153 0.000 2.712 250 G HA2 -0.101 3.649 3.960 -0.350 0.000 0.212 250 G HA3 -0.101 3.649 3.960 -0.350 0.000 0.212 250 G C 1.168 176.163 174.900 0.159 0.000 1.142 250 G CA 0.532 45.700 45.100 0.113 0.000 0.789 250 G HN 0.554 nan 8.290 nan 0.000 0.535 251 W N 2.272 123.587 121.300 0.024 0.000 2.300 251 W HA -0.310 4.147 4.660 -0.340 0.000 0.346 251 W C 1.837 178.354 176.519 -0.003 0.000 1.405 251 W CA 2.260 59.623 57.345 0.030 0.000 1.281 251 W CB -0.805 28.715 29.460 0.101 0.000 1.097 251 W HN 0.230 nan 8.180 nan 0.000 0.470 252 N N 0.312 119.290 118.700 0.463 0.000 2.069 252 N HA -0.191 4.338 4.740 -0.350 0.000 0.191 252 N C 1.673 177.201 175.510 0.031 0.000 1.031 252 N CA 2.250 55.442 53.050 0.237 0.000 0.852 252 N CB -0.960 37.610 38.487 0.139 0.000 1.018 252 N HN 0.424 nan 8.380 nan 0.000 0.423 253 E N 0.658 120.862 120.200 0.007 0.000 2.058 253 E HA -0.123 4.017 4.350 -0.350 0.000 0.194 253 E C 2.149 178.652 176.600 -0.163 0.000 0.997 253 E CA 0.729 57.084 56.400 -0.074 0.000 0.801 253 E CB -0.168 29.505 29.700 -0.045 0.000 0.746 253 E HN 0.275 nan 8.360 nan 0.000 0.450 254 L N 0.554 121.679 121.223 -0.163 0.000 2.012 254 L HA -0.237 3.893 4.340 -0.350 0.000 0.210 254 L C 2.467 179.125 176.870 -0.353 0.000 1.073 254 L CA 1.053 55.712 54.840 -0.301 0.000 0.748 254 L CB -0.408 41.467 42.059 -0.306 0.000 0.891 254 L HN 0.195 nan 8.230 nan 0.000 0.431 255 L N -0.587 120.475 121.223 -0.267 0.000 2.027 255 L HA -0.217 3.913 4.340 -0.350 0.000 0.206 255 L C 2.512 179.064 176.870 -0.530 0.000 1.074 255 L CA 1.311 56.019 54.840 -0.219 0.000 0.745 255 L CB -0.451 41.607 42.059 -0.002 0.000 0.898 255 L HN 0.221 nan 8.230 nan 0.000 0.433 256 I N 0.141 120.336 120.570 -0.624 0.000 2.264 256 I HA -0.306 3.654 4.170 -0.350 0.000 0.248 256 I C 2.831 178.386 176.117 -0.936 0.000 1.111 256 I CA 1.211 61.807 61.300 -1.173 0.000 1.382 256 I CB -0.515 37.206 38.000 -0.465 0.000 1.060 256 I HN 0.220 nan 8.210 nan 0.000 0.418 257 A N 0.852 123.363 122.820 -0.515 0.000 1.877 257 A HA -0.155 3.955 4.320 -0.350 0.000 0.216 257 A C 2.580 179.970 177.584 -0.324 0.000 1.186 257 A CA 1.874 53.703 52.037 -0.347 0.000 0.620 257 A CB -0.868 17.961 19.000 -0.285 0.000 0.822 257 A HN 0.424 nan 8.150 nan 0.000 0.443 258 A N 0.212 122.808 122.820 -0.374 0.000 1.841 258 A HA -0.062 4.048 4.320 -0.350 0.000 0.216 258 A C 1.962 179.507 177.584 -0.065 0.000 1.199 258 A CA 1.913 53.803 52.037 -0.245 0.000 0.621 258 A CB -1.114 17.737 19.000 -0.249 0.000 0.835 258 A HN 1.121 nan 8.150 nan 0.000 0.445 259 F N -0.231 119.722 119.950 0.005 0.000 2.604 259 F HA 0.134 4.511 4.527 -0.249 0.000 0.298 259 F C 1.946 177.772 175.800 0.043 0.000 1.131 259 F CA 0.813 58.839 58.000 0.043 0.000 1.457 259 F CB -1.084 37.974 39.000 0.097 0.000 1.095 259 F HN 0.062 nan 8.300 nan 0.000 0.574 260 S N -0.370 115.353 115.700 0.038 0.000 2.377 260 S HA -0.156 4.104 4.470 -0.350 0.000 0.223 260 S C 2.018 176.662 174.600 0.074 0.000 1.030 260 S CA 0.916 59.169 58.200 0.088 0.000 0.970 260 S CB -0.711 62.447 63.200 -0.071 0.000 0.830 260 S HN 0.621 nan 8.310 nan 0.000 0.473 261 H N 2.538 121.586 119.070 -0.037 0.000 2.357 261 H HA -0.004 4.342 4.556 -0.349 0.000 0.301 261 H C 1.830 177.161 175.328 0.006 0.000 1.082 261 H CA 1.539 57.570 56.048 -0.028 0.000 1.342 261 H CB 0.014 29.739 29.762 -0.062 0.000 1.389 261 H HN 0.363 nan 8.280 nan 0.000 0.511 262 R N 0.069 120.670 120.500 0.168 0.000 2.404 262 R HA 0.143 4.273 4.340 -0.350 0.000 0.236 262 R C 0.778 177.120 176.300 0.071 0.000 1.044 262 R CA 0.411 56.580 56.100 0.116 0.000 1.133 262 R CB 0.113 30.489 30.300 0.127 0.000 1.142 262 R HN -0.064 nan 8.270 nan 0.000 0.512 263 S N 0.273 116.007 115.700 0.056 0.000 2.554 263 S HA 0.235 4.495 4.470 -0.350 0.000 0.226 263 S C 1.275 175.877 174.600 0.004 0.000 0.980 263 S CA -0.428 57.806 58.200 0.056 0.000 0.939 263 S CB 0.182 63.446 63.200 0.106 0.000 0.832 263 S HN 0.330 nan 8.310 nan 0.000 0.486 264 M N 1.557 121.128 119.600 -0.049 0.000 2.229 264 M HA -0.148 4.122 4.480 -0.350 0.000 0.264 264 M C 2.515 178.792 176.300 -0.038 0.000 1.063 264 M CA 1.152 56.408 55.300 -0.074 0.000 1.114 264 M CB -0.362 32.143 32.600 -0.158 0.000 1.387 264 M HN 0.367 nan 8.290 nan 0.000 0.420 265 Q N 1.171 120.958 119.800 -0.022 0.000 2.049 265 Q HA 0.064 4.194 4.340 -0.350 0.000 0.198 265 Q C 0.937 176.940 176.000 0.005 0.000 0.971 265 Q CA 1.043 56.843 55.803 -0.005 0.000 0.833 265 Q CB -0.941 27.800 28.738 0.005 0.000 0.896 265 Q HN 0.373 nan 8.270 nan 0.000 0.434 266 A N 2.367 125.195 122.820 0.014 0.000 2.584 266 A HA -0.116 3.994 4.320 -0.350 0.000 0.239 266 A C 1.231 178.827 177.584 0.021 0.000 1.043 266 A CA 0.626 52.677 52.037 0.023 0.000 0.756 266 A CB 0.058 19.080 19.000 0.037 0.000 0.963 266 A HN 0.566 nan 8.150 nan 0.000 0.511 267 Q N 0.976 120.790 119.800 0.024 0.000 1.967 267 Q HA -0.164 3.966 4.340 -0.350 0.000 0.202 267 Q C 0.054 176.071 176.000 0.029 0.000 0.985 267 Q CA 1.856 57.672 55.803 0.022 0.000 0.839 267 Q CB 0.073 28.825 28.738 0.023 0.000 0.906 267 Q HN 0.820 nan 8.270 nan 0.000 0.423 268 D N -0.334 120.096 120.400 0.049 0.000 2.621 268 D HA 0.472 4.902 4.640 -0.350 0.000 0.274 268 D C -1.610 174.772 176.300 0.136 0.000 1.215 268 D CA 0.223 54.267 54.000 0.074 0.000 0.810 268 D CB 0.707 41.553 40.800 0.077 0.000 1.248 268 D HN 0.381 nan 8.370 nan 0.000 0.517 269 A N 1.562 124.459 122.820 0.127 0.000 2.515 269 A HA 0.499 4.609 4.320 -0.350 0.000 0.292 269 A C -1.610 176.060 177.584 0.144 0.000 1.065 269 A CA -0.667 51.493 52.037 0.204 0.000 0.641 269 A CB 0.607 19.690 19.000 0.138 0.000 1.306 269 A HN 0.241 nan 8.150 nan 0.000 0.441 270 I N 0.874 121.553 120.570 0.181 0.000 2.359 270 I HA 0.458 4.417 4.170 -0.350 0.000 0.294 270 I C -0.652 175.489 176.117 0.041 0.000 0.987 270 I CA -0.944 60.415 61.300 0.099 0.000 1.225 270 I CB 1.800 39.828 38.000 0.048 0.000 1.366 270 I HN 0.321 nan 8.210 nan 0.000 0.466 271 V N 7.252 127.201 119.914 0.058 0.000 2.350 271 V HA 0.357 4.267 4.120 -0.350 0.000 0.276 271 V C 0.443 176.558 176.094 0.036 0.000 1.028 271 V CA -0.426 61.898 62.300 0.039 0.000 0.860 271 V CB 1.113 32.970 31.823 0.056 0.000 0.990 271 V HN 0.524 nan 8.190 nan 0.000 0.453 272 L N 3.384 124.591 121.223 -0.027 0.000 2.642 272 L HA 0.502 4.632 4.340 -0.350 0.000 0.229 272 L C 1.938 178.796 176.870 -0.020 0.000 1.179 272 L CA -0.103 54.703 54.840 -0.056 0.000 0.834 272 L CB 0.289 42.246 42.059 -0.170 0.000 1.515 272 L HN 0.646 nan 8.230 nan 0.000 0.512 273 A N -0.528 122.268 122.820 -0.040 0.000 1.873 273 A HA -0.127 3.983 4.320 -0.350 0.000 0.215 273 A C 2.064 179.641 177.584 -0.010 0.000 1.186 273 A CA 1.984 54.014 52.037 -0.012 0.000 0.616 273 A CB -0.928 18.064 19.000 -0.013 0.000 0.823 273 A HN 0.801 nan 8.150 nan 0.000 0.442 274 T N -0.853 113.683 114.554 -0.030 0.000 2.996 274 T HA 0.151 4.291 4.350 -0.350 0.000 0.271 274 T C 1.443 176.135 174.700 -0.013 0.000 1.126 274 T CA 1.811 63.900 62.100 -0.020 0.000 1.103 274 T CB -0.434 68.413 68.868 -0.036 0.000 0.870 274 T HN 1.485 nan 8.240 nan 0.000 0.528 275 G N 0.253 109.046 108.800 -0.013 0.000 2.195 275 G HA2 -0.214 3.536 3.960 -0.350 0.000 0.246 275 G HA3 -0.214 3.536 3.960 -0.350 0.000 0.246 275 G C 0.051 174.943 174.900 -0.013 0.000 0.984 275 G CA 0.112 45.210 45.100 -0.003 0.000 0.633 275 G HN 0.559 nan 8.290 nan 0.000 0.525 276 L N 2.731 123.937 121.223 -0.030 0.000 2.490 276 L HA 0.623 4.753 4.340 -0.350 0.000 0.274 276 L C 0.930 177.776 176.870 -0.041 0.000 1.201 276 L CA 1.036 55.852 54.840 -0.040 0.000 0.869 276 L CB 0.795 42.817 42.059 -0.061 0.000 1.123 276 L HN 0.644 nan 8.230 nan 0.000 0.484 277 T N 2.643 117.178 114.554 -0.031 0.000 2.887 277 T HA 0.778 4.918 4.350 -0.350 0.000 0.288 277 T C -0.518 174.166 174.700 -0.026 0.000 1.021 277 T CA -0.776 61.312 62.100 -0.019 0.000 1.000 277 T CB 1.503 70.375 68.868 0.005 0.000 1.034 277 T HN 0.428 nan 8.240 nan 0.000 0.467 278 V N 2.561 122.467 119.914 -0.013 0.000 2.919 278 V HA 0.760 4.670 4.120 -0.350 0.000 0.316 278 V C -0.243 175.852 176.094 0.001 0.000 1.077 278 V CA -0.940 61.343 62.300 -0.028 0.000 0.977 278 V CB 1.988 33.784 31.823 -0.045 0.000 1.039 278 V HN 1.165 nan 8.190 nan 0.000 0.441 279 N N 1.085 119.719 118.700 -0.110 0.000 2.455 279 N HA 0.331 4.860 4.740 -0.350 0.000 0.278 279 N C 0.544 175.722 175.510 -0.554 0.000 1.291 279 N CA -0.697 52.234 53.050 -0.199 0.000 0.780 279 N CB 1.661 40.112 38.487 -0.060 0.000 1.520 279 N HN 0.389 nan 8.380 nan 0.000 0.486 280 K N 0.381 120.308 120.400 -0.789 0.000 2.148 280 K HA -0.244 3.866 4.320 -0.350 0.000 0.213 280 K C 1.304 177.710 176.600 -0.323 0.000 1.050 280 K CA 2.822 58.685 56.287 -0.707 0.000 0.932 280 K CB -0.706 31.678 32.500 -0.194 0.000 0.717 280 K HN 0.642 nan 8.250 nan 0.000 0.462 281 S N -2.554 113.043 115.700 -0.172 0.000 2.421 281 S HA -0.026 4.234 4.470 -0.350 0.000 0.224 281 S C 1.755 176.391 174.600 0.060 0.000 1.035 281 S CA 0.968 59.137 58.200 -0.051 0.000 0.953 281 S CB -0.256 62.930 63.200 -0.022 0.000 0.810 281 S HN 0.320 nan 8.310 nan 0.000 0.497 282 T N 0.783 115.323 114.554 -0.024 0.000 3.284 282 T HA 0.639 4.779 4.350 -0.350 0.000 0.249 282 T C 1.017 175.673 174.700 -0.072 0.000 0.944 282 T CA 0.282 62.358 62.100 -0.040 0.000 0.919 282 T CB -0.566 68.259 68.868 -0.073 0.000 1.089 282 T HN 0.469 nan 8.240 nan 0.000 0.576 283 A N 0.365 123.197 122.820 0.019 0.000 2.014 283 A HA 0.165 4.275 4.320 -0.350 0.000 0.210 283 A C 1.552 179.203 177.584 0.111 0.000 1.188 283 A CA 1.013 53.044 52.037 -0.010 0.000 0.731 283 A CB -0.569 18.341 19.000 -0.151 0.000 0.858 283 A HN 0.900 nan 8.150 nan 0.000 0.464 284 H N 0.809 119.857 119.070 -0.037 0.000 2.296 284 H HA 0.035 4.380 4.556 -0.351 0.000 0.291 284 H C 1.412 176.757 175.328 0.029 0.000 1.074 284 H CA 0.239 56.287 56.048 0.000 0.000 1.176 284 H CB -0.859 28.899 29.762 -0.006 0.000 1.357 284 H HN 0.441 nan 8.280 nan 0.000 0.520 285 A N 0.732 123.480 122.820 -0.120 0.000 2.555 285 A HA 0.273 4.383 4.320 -0.350 0.000 0.233 285 A C 1.165 178.755 177.584 0.010 0.000 1.060 285 A CA 0.566 52.562 52.037 -0.069 0.000 0.759 285 A CB 0.064 18.962 19.000 -0.170 0.000 0.995 285 A HN 0.847 nan 8.150 nan 0.000 0.506 286 V N 1.282 121.254 119.914 0.097 0.000 5.292 286 V HA -0.189 3.720 4.120 -0.350 0.000 0.298 286 V C 1.583 177.892 176.094 0.358 0.000 0.378 286 V CA 1.033 63.450 62.300 0.195 0.000 0.746 286 V CB -2.514 29.342 31.823 0.055 0.000 0.608 286 V HN 3.079 nan 8.190 nan 0.000 1.432 287 G N -0.946 108.011 108.800 0.262 0.000 2.594 287 G HA2 -0.017 3.733 3.960 -0.350 0.000 0.297 287 G HA3 -0.017 3.733 3.960 -0.350 0.000 0.297 287 G C 0.562 175.557 174.900 0.158 0.000 1.273 287 G CA 0.914 46.133 45.100 0.198 0.000 0.974 287 G HN 1.910 nan 8.290 nan 0.000 0.552 288 V N -1.185 118.798 119.914 0.114 0.000 0.732 288 V HA 0.150 4.060 4.120 -0.350 0.000 0.098 288 V C 2.881 179.051 176.094 0.126 0.000 0.768 288 V CA 4.048 66.424 62.300 0.127 0.000 3.093 288 V CB -1.378 30.524 31.823 0.131 0.000 0.237 288 V HN 3.248 nan 8.190 nan 0.000 0.066 289 G N -0.315 108.571 108.800 0.143 0.000 3.700 289 G HA2 -0.220 3.529 3.960 -0.350 0.000 0.211 289 G HA3 -0.220 3.529 3.960 -0.350 0.000 0.211 289 G C 0.216 175.192 174.900 0.127 0.000 1.777 289 G CA 0.757 45.922 45.100 0.109 0.000 1.460 289 G HN 1.801 nan 8.290 nan 0.000 0.615 290 N N 2.020 120.783 118.700 0.105 0.000 2.314 290 N HA 0.197 4.727 4.740 -0.350 0.000 0.200 290 N C 1.851 177.425 175.510 0.107 0.000 1.135 290 N CA 0.940 54.047 53.050 0.095 0.000 0.835 290 N CB 0.353 38.875 38.487 0.058 0.000 0.989 290 N HN 0.959 nan 8.380 nan 0.000 0.478 291 I N -4.866 115.788 120.570 0.139 0.000 4.139 291 I HA 0.251 4.210 4.170 -0.350 0.000 0.335 291 I C 1.833 178.040 176.117 0.150 0.000 1.327 291 I CA -0.630 60.745 61.300 0.125 0.000 1.112 291 I CB -0.152 37.926 38.000 0.129 0.000 1.058 291 I HN -0.260 nan 8.210 nan 0.000 0.396 292 Y N 3.176 123.517 120.300 0.069 0.000 2.030 292 Y HA -0.303 4.037 4.550 -0.349 0.000 0.274 292 Y C 2.183 178.118 175.900 0.059 0.000 1.153 292 Y CA 2.352 60.491 58.100 0.066 0.000 1.115 292 Y CB -0.300 38.189 38.460 0.048 0.000 0.969 292 Y HN 0.222 nan 8.280 nan 0.000 0.488 293 D N -0.296 120.154 120.400 0.085 0.000 2.116 293 D HA -0.225 4.205 4.640 -0.350 0.000 0.193 293 D C 2.300 178.559 176.300 -0.070 0.000 0.998 293 D CA 1.786 55.777 54.000 -0.015 0.000 0.836 293 D CB -0.421 40.426 40.800 0.078 0.000 0.951 293 D HN 0.280 nan 8.370 nan 0.000 0.449 294 R N 0.625 121.115 120.500 -0.017 0.000 2.075 294 R HA -0.078 4.052 4.340 -0.350 0.000 0.232 294 R C 2.397 178.677 176.300 -0.034 0.000 1.126 294 R CA 0.590 56.680 56.100 -0.016 0.000 0.963 294 R CB -0.419 29.888 30.300 0.011 0.000 0.858 294 R HN -0.027 nan 8.270 nan 0.000 0.435 295 V N 0.613 120.509 119.914 -0.030 0.000 2.287 295 V HA -0.263 3.647 4.120 -0.350 0.000 0.248 295 V C 2.089 178.145 176.094 -0.065 0.000 1.053 295 V CA 1.663 63.958 62.300 -0.009 0.000 1.027 295 V CB -0.455 31.422 31.823 0.090 0.000 0.646 295 V HN 0.258 nan 8.190 nan 0.000 0.447 296 L N 0.667 121.785 121.223 -0.174 0.000 2.017 296 L HA -0.144 3.986 4.340 -0.350 0.000 0.208 296 L C 2.754 179.563 176.870 -0.101 0.000 1.073 296 L CA 2.539 57.270 54.840 -0.181 0.000 0.745 296 L CB -0.856 41.006 42.059 -0.328 0.000 0.894 296 L HN 0.570 nan 8.230 nan 0.000 0.432 297 S N -1.726 113.922 115.700 -0.086 0.000 2.395 297 S HA -0.087 4.172 4.470 -0.350 0.000 0.225 297 S C 1.620 176.198 174.600 -0.037 0.000 1.027 297 S CA 0.884 59.053 58.200 -0.050 0.000 0.965 297 S CB -0.376 62.802 63.200 -0.037 0.000 0.812 297 S HN 0.569 nan 8.310 nan 0.000 0.482 298 E N 0.457 120.636 120.200 -0.035 0.000 2.415 298 E HA 0.293 4.433 4.350 -0.350 0.000 0.197 298 E C 1.517 178.099 176.600 -0.030 0.000 1.007 298 E CA 0.188 56.571 56.400 -0.028 0.000 0.890 298 E CB 0.125 29.811 29.700 -0.023 0.000 0.891 298 E HN 0.475 nan 8.360 nan 0.000 0.496 299 L N -0.477 120.726 121.223 -0.034 0.000 2.777 299 L HA 0.060 4.190 4.340 -0.350 0.000 0.172 299 L C 2.235 179.085 176.870 -0.033 0.000 1.179 299 L CA 0.124 54.944 54.840 -0.033 0.000 0.859 299 L CB -0.396 41.640 42.059 -0.038 0.000 1.269 299 L HN -0.086 nan 8.230 nan 0.000 0.511 300 V N 1.211 121.106 119.914 -0.032 0.000 2.220 300 V HA -0.334 3.576 4.120 -0.350 0.000 0.250 300 V C 2.273 178.342 176.094 -0.042 0.000 1.056 300 V CA 2.344 64.623 62.300 -0.035 0.000 1.016 300 V CB -0.815 30.988 31.823 -0.033 0.000 0.639 300 V HN 0.473 nan 8.190 nan 0.000 0.446 301 N N -0.099 118.578 118.700 -0.040 0.000 2.104 301 N HA -0.198 4.332 4.740 -0.350 0.000 0.190 301 N C 1.815 177.308 175.510 -0.028 0.000 1.024 301 N CA 1.539 54.570 53.050 -0.032 0.000 0.853 301 N CB -0.424 38.045 38.487 -0.029 0.000 1.008 301 N HN 0.392 nan 8.380 nan 0.000 0.424 302 K N 0.913 121.296 120.400 -0.028 0.000 2.026 302 K HA 0.099 4.209 4.320 -0.350 0.000 0.208 302 K C 2.060 178.646 176.600 -0.023 0.000 1.048 302 K CA 1.031 57.304 56.287 -0.023 0.000 0.929 302 K CB -0.200 32.286 32.500 -0.023 0.000 0.713 302 K HN 0.132 nan 8.250 nan 0.000 0.439 303 M N 0.017 119.599 119.600 -0.029 0.000 2.159 303 M HA -0.165 4.105 4.480 -0.350 0.000 0.263 303 M C 2.173 178.443 176.300 -0.050 0.000 1.063 303 M CA 1.516 56.796 55.300 -0.033 0.000 1.110 303 M CB -0.183 32.387 32.600 -0.050 0.000 1.374 303 M HN 0.068 nan 8.290 nan 0.000 0.411 304 K N 1.002 121.370 120.400 -0.054 0.000 2.001 304 K HA -0.201 3.909 4.320 -0.350 0.000 0.208 304 K C 1.720 178.306 176.600 -0.023 0.000 1.048 304 K CA 1.868 58.126 56.287 -0.049 0.000 0.932 304 K CB -0.071 32.404 32.500 -0.042 0.000 0.715 304 K HN 0.483 nan 8.250 nan 0.000 0.437 305 E N 0.000 120.191 120.200 -0.016 0.000 2.478 305 E HA -0.168 3.972 4.350 -0.350 0.000 0.198 305 E C 1.687 178.289 176.600 0.003 0.000 1.046 305 E CA 0.714 57.111 56.400 -0.004 0.000 0.870 305 E CB -0.025 29.672 29.700 -0.005 0.000 0.818 305 E HN 0.312 nan 8.360 nan 0.000 0.527 306 M N 0.652 120.252 119.600 0.000 0.000 2.367 306 M HA 0.106 4.376 4.480 -0.350 0.000 0.256 306 M C -0.539 175.775 176.300 0.022 0.000 1.091 306 M CA 0.148 55.452 55.300 0.006 0.000 1.049 306 M CB 0.671 33.269 32.600 -0.004 0.000 1.406 306 M HN -0.169 nan 8.290 nan 0.000 0.498 307 K N 1.389 121.803 120.400 0.023 0.000 3.150 307 K HA -0.186 3.924 4.320 -0.350 0.000 0.267 307 K C -0.274 176.370 176.600 0.073 0.000 1.028 307 K CA 0.719 57.034 56.287 0.047 0.000 0.753 307 K CB -2.556 29.995 32.500 0.085 0.000 1.288 307 K HN 0.607 nan 8.250 nan 0.000 0.473 308 M N 2.184 121.817 119.600 0.056 0.000 2.246 308 M HA -0.017 4.253 4.480 -0.350 0.000 0.350 308 M C 0.432 176.873 176.300 0.235 0.000 1.406 308 M CA 0.337 55.710 55.300 0.121 0.000 1.089 308 M CB 0.342 33.017 32.600 0.126 0.000 1.782 308 M HN 0.275 nan 8.290 nan 0.000 0.457 309 D N 4.747 125.290 120.400 0.237 0.000 2.277 309 D HA 0.245 4.675 4.640 -0.350 0.000 0.250 309 D C 0.363 176.750 176.300 0.145 0.000 1.032 309 D CA -0.615 53.536 54.000 0.251 0.000 0.947 309 D CB 0.841 41.774 40.800 0.221 0.000 1.159 309 D HN 0.435 nan 8.370 nan 0.000 0.460 310 K N 0.443 120.880 120.400 0.062 0.000 2.228 310 K HA -0.122 3.987 4.320 -0.350 0.000 0.205 310 K C 1.668 178.184 176.600 -0.140 0.000 1.045 310 K CA 1.420 57.616 56.287 -0.152 0.000 0.931 310 K CB -0.686 31.775 32.500 -0.066 0.000 0.727 310 K HN 0.586 nan 8.250 nan 0.000 0.458 311 T N 1.022 115.510 114.554 -0.110 0.000 2.812 311 T HA -0.082 4.058 4.350 -0.350 0.000 0.264 311 T C 1.780 176.322 174.700 -0.263 0.000 1.042 311 T CA 1.121 63.070 62.100 -0.251 0.000 1.140 311 T CB -0.013 68.542 68.868 -0.521 0.000 0.870 311 T HN 0.366 nan 8.240 nan 0.000 0.445 312 E N 0.647 120.753 120.200 -0.156 0.000 2.047 312 E HA -0.066 4.073 4.350 -0.350 0.000 0.191 312 E C 2.112 178.680 176.600 -0.054 0.000 0.987 312 E CA 0.715 57.086 56.400 -0.049 0.000 0.799 312 E CB -0.253 29.489 29.700 0.070 0.000 0.752 312 E HN 0.179 nan 8.360 nan 0.000 0.449 313 L N 0.868 122.027 121.223 -0.106 0.000 1.990 313 L HA -0.129 4.001 4.340 -0.350 0.000 0.213 313 L C 2.215 178.999 176.870 -0.144 0.000 1.072 313 L CA 2.407 57.140 54.840 -0.178 0.000 0.755 313 L CB -1.042 40.744 42.059 -0.455 0.000 0.889 313 L HN 0.154 nan 8.230 nan 0.000 0.432 314 G N -1.283 107.446 108.800 -0.119 0.000 2.469 314 G HA2 -0.317 3.432 3.960 -0.350 0.000 0.219 314 G HA3 -0.317 3.432 3.960 -0.350 0.000 0.219 314 G C 1.589 176.526 174.900 0.063 0.000 1.150 314 G CA 1.180 46.286 45.100 0.009 0.000 0.763 314 G HN 0.569 nan 8.290 nan 0.000 0.561 315 C N 0.147 119.449 119.300 0.004 0.000 2.446 315 C HA 0.111 4.361 4.460 -0.350 0.000 0.277 315 C C 2.930 177.960 174.990 0.065 0.000 1.275 315 C CA 0.526 59.570 59.018 0.043 0.000 1.727 315 C CB -1.099 26.666 27.740 0.041 0.000 2.010 315 C HN 0.437 nan 8.230 nan 0.000 0.486 316 L N 0.401 121.645 121.223 0.035 0.000 2.017 316 L HA -0.173 3.957 4.340 -0.350 0.000 0.208 316 L C 2.885 179.754 176.870 -0.001 0.000 1.073 316 L CA 1.621 56.476 54.840 0.025 0.000 0.745 316 L CB -0.728 41.325 42.059 -0.009 0.000 0.894 316 L HN 0.354 nan 8.230 nan 0.000 0.432 317 R N 0.018 120.489 120.500 -0.047 0.000 2.096 317 R HA -0.132 3.998 4.340 -0.350 0.000 0.235 317 R C 2.431 178.805 176.300 0.124 0.000 1.127 317 R CA 1.305 57.336 56.100 -0.115 0.000 0.968 317 R CB -0.508 29.526 30.300 -0.443 0.000 0.861 317 R HN 0.364 nan 8.270 nan 0.000 0.440 318 A N 1.229 124.196 122.820 0.245 0.000 1.933 318 A HA -0.122 3.988 4.320 -0.350 0.000 0.218 318 A C 2.139 179.751 177.584 0.048 0.000 1.175 318 A CA 1.116 53.243 52.037 0.151 0.000 0.628 318 A CB -0.418 18.634 19.000 0.088 0.000 0.814 318 A HN 0.174 nan 8.150 nan 0.000 0.444 319 I N -0.340 120.265 120.570 0.059 0.000 2.226 319 I HA -0.265 3.695 4.170 -0.350 0.000 0.245 319 I C 2.274 178.415 176.117 0.041 0.000 1.100 319 I CA 1.318 62.636 61.300 0.030 0.000 1.374 319 I CB -0.315 37.722 38.000 0.062 0.000 1.057 319 I HN 0.306 nan 8.210 nan 0.000 0.413 320 I N 0.085 120.671 120.570 0.028 0.000 2.208 320 I HA -0.310 3.650 4.170 -0.350 0.000 0.245 320 I C 2.511 178.635 176.117 0.012 0.000 1.097 320 I CA 1.183 62.491 61.300 0.013 0.000 1.363 320 I CB -0.308 37.672 38.000 -0.033 0.000 1.051 320 I HN 0.250 nan 8.210 nan 0.000 0.413 321 L N 0.407 121.618 121.223 -0.019 0.000 2.017 321 L HA -0.181 3.948 4.340 -0.350 0.000 0.208 321 L C 1.090 177.905 176.870 -0.092 0.000 1.073 321 L CA 1.800 56.575 54.840 -0.108 0.000 0.745 321 L CB -0.750 41.148 42.059 -0.269 0.000 0.894 321 L HN 0.158 nan 8.230 nan 0.000 0.432 322 Y N 0.769 121.083 120.300 0.024 0.000 2.735 322 Y HA 0.136 4.488 4.550 -0.331 0.000 0.354 322 Y C 0.406 176.310 175.900 0.006 0.000 1.288 322 Y CA -0.655 57.455 58.100 0.016 0.000 1.836 322 Y CB -0.626 37.818 38.460 -0.028 0.000 1.920 322 Y HN 0.188 nan 8.280 nan 0.000 0.438 323 N N 3.755 122.555 118.700 0.167 0.000 2.558 323 N HA 0.097 4.627 4.740 -0.350 0.000 0.233 323 N C -1.782 173.794 175.510 0.110 0.000 1.038 323 N CA -2.353 50.766 53.050 0.114 0.000 0.934 323 N CB 1.096 39.636 38.487 0.088 0.000 1.175 323 N HN 0.189 nan 8.380 nan 0.000 0.512 324 P HA -0.054 nan 4.420 nan 0.000 0.228 324 P C -0.053 177.282 177.300 0.058 0.000 1.151 324 P CA 0.903 64.044 63.100 0.068 0.000 0.770 324 P CB 0.594 32.320 31.700 0.045 0.000 0.786 325 D N -0.473 119.963 120.400 0.060 0.000 2.339 325 D HA 0.051 4.481 4.640 -0.350 0.000 0.217 325 D C 0.544 176.873 176.300 0.049 0.000 1.050 325 D CA 0.043 54.073 54.000 0.049 0.000 0.856 325 D CB 0.445 41.272 40.800 0.046 0.000 0.922 325 D HN 0.036 nan 8.370 nan 0.000 0.518 326 V N 2.161 122.111 119.914 0.060 0.000 2.694 326 V HA -0.061 3.848 4.120 -0.350 0.000 0.306 326 V C 1.107 177.231 176.094 0.051 0.000 1.054 326 V CA 0.205 62.542 62.300 0.060 0.000 1.161 326 V CB 0.536 32.406 31.823 0.078 0.000 0.916 326 V HN -0.031 nan 8.190 nan 0.000 0.490 327 R N 3.103 123.629 120.500 0.043 0.000 2.539 327 R HA 0.444 4.574 4.340 -0.350 0.000 0.275 327 R C 1.323 177.644 176.300 0.036 0.000 1.077 327 R CA 0.532 56.653 56.100 0.035 0.000 1.097 327 R CB 0.523 30.839 30.300 0.027 0.000 1.018 327 R HN 1.107 nan 8.270 nan 0.000 0.483 328 G N 1.693 110.511 108.800 0.029 0.000 2.176 328 G HA2 -0.271 3.479 3.960 -0.350 0.000 0.253 328 G HA3 -0.271 3.479 3.960 -0.350 0.000 0.253 328 G C 0.046 174.963 174.900 0.029 0.000 0.979 328 G CA -0.255 44.861 45.100 0.027 0.000 0.641 328 G HN 0.479 nan 8.290 nan 0.000 0.530 329 I N 0.983 121.574 120.570 0.035 0.000 2.588 329 I HA 0.397 4.356 4.170 -0.350 0.000 0.283 329 I C 1.433 177.565 176.117 0.025 0.000 1.119 329 I CA -0.264 61.059 61.300 0.038 0.000 1.419 329 I CB 0.917 38.950 38.000 0.054 0.000 1.394 329 I HN -0.008 nan 8.210 nan 0.000 0.562 330 K N 3.203 123.613 120.400 0.018 0.000 2.063 330 K HA 0.166 4.275 4.320 -0.350 0.000 0.204 330 K C 1.003 177.606 176.600 0.004 0.000 1.039 330 K CA 0.868 57.160 56.287 0.008 0.000 0.957 330 K CB -0.380 32.120 32.500 0.001 0.000 0.764 330 K HN 0.583 nan 8.250 nan 0.000 0.447 331 S N 2.566 118.268 115.700 0.003 0.000 3.305 331 S HA 0.033 4.292 4.470 -0.350 0.000 0.248 331 S C 1.640 176.238 174.600 -0.002 0.000 1.288 331 S CA -0.258 57.938 58.200 -0.006 0.000 1.249 331 S CB -0.752 62.440 63.200 -0.012 0.000 1.116 331 S HN -0.025 nan 8.310 nan 0.000 0.465 332 V N 2.701 122.618 119.914 0.004 0.000 2.215 332 V HA -0.359 3.551 4.120 -0.350 0.000 0.249 332 V C 2.834 178.923 176.094 -0.009 0.000 1.054 332 V CA 2.359 64.664 62.300 0.008 0.000 1.012 332 V CB -0.889 30.940 31.823 0.010 0.000 0.639 332 V HN 0.741 nan 8.190 nan 0.000 0.448 333 Q N 0.296 120.086 119.800 -0.017 0.000 2.152 333 Q HA -0.329 3.801 4.340 -0.350 0.000 0.206 333 Q C 2.039 178.004 176.000 -0.058 0.000 0.985 333 Q CA 2.239 58.024 55.803 -0.030 0.000 0.863 333 Q CB -0.546 28.177 28.738 -0.025 0.000 0.904 333 Q HN 0.716 nan 8.270 nan 0.000 0.422 334 E N 1.443 121.604 120.200 -0.064 0.000 2.077 334 E HA -0.148 3.992 4.350 -0.350 0.000 0.193 334 E C 1.952 178.454 176.600 -0.163 0.000 0.989 334 E CA 1.573 57.911 56.400 -0.104 0.000 0.800 334 E CB -0.138 29.514 29.700 -0.081 0.000 0.746 334 E HN 0.259 nan 8.360 nan 0.000 0.452 335 V N 0.779 120.623 119.914 -0.117 0.000 2.358 335 V HA -0.192 3.718 4.120 -0.350 0.000 0.246 335 V C 2.414 178.413 176.094 -0.158 0.000 1.047 335 V CA 1.945 64.157 62.300 -0.147 0.000 1.035 335 V CB -0.727 31.117 31.823 0.034 0.000 0.658 335 V HN 0.328 nan 8.190 nan 0.000 0.452 336 E N 0.562 120.713 120.200 -0.081 0.000 2.085 336 E HA -0.269 3.870 4.350 -0.350 0.000 0.194 336 E C 2.145 178.685 176.600 -0.101 0.000 0.994 336 E CA 1.986 58.352 56.400 -0.057 0.000 0.801 336 E CB -0.482 29.207 29.700 -0.018 0.000 0.743 336 E HN 0.468 nan 8.360 nan 0.000 0.453 337 M N -0.063 119.461 119.600 -0.127 0.000 2.132 337 M HA -0.125 4.144 4.480 -0.350 0.000 0.263 337 M C 2.013 178.185 176.300 -0.214 0.000 1.065 337 M CA 1.411 56.628 55.300 -0.139 0.000 1.122 337 M CB -0.288 32.230 32.600 -0.135 0.000 1.365 337 M HN 0.261 nan 8.290 nan 0.000 0.411 338 L N -0.385 120.630 121.223 -0.345 0.000 2.083 338 L HA -0.217 3.913 4.340 -0.350 0.000 0.209 338 L C 2.804 179.458 176.870 -0.359 0.000 1.083 338 L CA 1.342 55.891 54.840 -0.486 0.000 0.752 338 L CB -0.816 40.636 42.059 -1.012 0.000 0.899 338 L HN 0.389 nan 8.230 nan 0.000 0.433 339 R N 0.473 120.785 120.500 -0.312 0.000 2.066 339 R HA -0.158 3.971 4.340 -0.350 0.000 0.232 339 R C 2.146 178.172 176.300 -0.457 0.000 1.131 339 R CA 1.465 57.388 56.100 -0.296 0.000 0.955 339 R CB -0.064 30.086 30.300 -0.249 0.000 0.851 339 R HN 0.418 nan 8.270 nan 0.000 0.432 340 E N 0.412 120.465 120.200 -0.245 0.000 2.118 340 E HA -0.215 3.925 4.350 -0.350 0.000 0.195 340 E C 1.956 178.559 176.600 0.005 0.000 0.992 340 E CA 1.267 57.650 56.400 -0.028 0.000 0.804 340 E CB 0.002 29.739 29.700 0.061 0.000 0.741 340 E HN 0.382 nan 8.360 nan 0.000 0.458 341 K N 0.544 120.905 120.400 -0.065 0.000 2.097 341 K HA -0.086 4.024 4.320 -0.350 0.000 0.206 341 K C 2.160 178.763 176.600 0.004 0.000 1.049 341 K CA 0.940 57.209 56.287 -0.029 0.000 0.933 341 K CB -0.082 32.373 32.500 -0.074 0.000 0.717 341 K HN 0.159 nan 8.250 nan 0.000 0.442 342 I N 0.063 120.609 120.570 -0.040 0.000 2.394 342 I HA -0.245 3.715 4.170 -0.350 0.000 0.251 342 I C 1.840 178.031 176.117 0.125 0.000 1.136 342 I CA 0.976 62.284 61.300 0.013 0.000 1.425 342 I CB -0.308 37.683 38.000 -0.014 0.000 1.079 342 I HN 0.073 nan 8.210 nan 0.000 0.425 343 Y N 1.414 121.793 120.300 0.132 0.000 2.114 343 Y HA -0.138 4.199 4.550 -0.355 0.000 0.284 343 Y C 2.724 178.716 175.900 0.153 0.000 1.143 343 Y CA 1.090 59.322 58.100 0.220 0.000 1.135 343 Y CB -1.514 37.072 38.460 0.211 0.000 0.980 343 Y HN 0.107 nan 8.280 nan 0.000 0.499 344 G N -0.429 108.515 108.800 0.241 0.000 2.469 344 G HA2 -0.234 3.516 3.960 -0.350 0.000 0.219 344 G HA3 -0.234 3.516 3.960 -0.350 0.000 0.219 344 G C 1.889 176.814 174.900 0.042 0.000 1.150 344 G CA 1.596 46.748 45.100 0.087 0.000 0.763 344 G HN 0.300 nan 8.290 nan 0.000 0.561 345 V N 0.656 120.615 119.914 0.075 0.000 2.261 345 V HA -0.137 3.773 4.120 -0.350 0.000 0.246 345 V C 2.675 178.829 176.094 0.099 0.000 1.047 345 V CA 1.724 64.067 62.300 0.072 0.000 1.015 345 V CB -0.510 31.350 31.823 0.062 0.000 0.642 345 V HN 0.359 nan 8.190 nan 0.000 0.446 346 L N 0.771 122.078 121.223 0.141 0.000 2.093 346 L HA -0.147 3.983 4.340 -0.350 0.000 0.208 346 L C 2.455 179.360 176.870 0.058 0.000 1.085 346 L CA 2.479 57.442 54.840 0.205 0.000 0.755 346 L CB -0.739 41.527 42.059 0.346 0.000 0.904 346 L HN 0.561 nan 8.230 nan 0.000 0.435 347 E N -0.106 119.918 120.200 -0.293 0.000 2.051 347 E HA -0.311 3.829 4.350 -0.350 0.000 0.192 347 E C 2.072 178.440 176.600 -0.387 0.000 0.991 347 E CA 1.780 57.592 56.400 -0.980 0.000 0.799 347 E CB -0.429 28.700 29.700 -0.952 0.000 0.748 347 E HN 0.563 nan 8.360 nan 0.000 0.449 348 E N -0.601 119.504 120.200 -0.159 0.000 2.072 348 E HA -0.221 3.919 4.350 -0.350 0.000 0.191 348 E C 1.998 178.605 176.600 0.011 0.000 0.985 348 E CA 1.478 57.842 56.400 -0.060 0.000 0.801 348 E CB -0.750 28.945 29.700 -0.008 0.000 0.750 348 E HN 0.539 nan 8.360 nan 0.000 0.452 349 Y N 1.028 121.305 120.300 -0.038 0.000 2.165 349 Y HA -0.252 4.093 4.550 -0.342 0.000 0.286 349 Y C 2.392 178.312 175.900 0.035 0.000 1.155 349 Y CA 2.769 60.876 58.100 0.012 0.000 1.164 349 Y CB -0.749 37.735 38.460 0.039 0.000 0.978 349 Y HN 0.274 nan 8.280 nan 0.000 0.513 350 T N -0.719 113.889 114.554 0.089 0.000 2.857 350 T HA -0.196 3.944 4.350 -0.350 0.000 0.266 350 T C 1.871 176.560 174.700 -0.018 0.000 1.048 350 T CA 1.259 63.380 62.100 0.036 0.000 1.139 350 T CB -0.586 68.358 68.868 0.127 0.000 0.874 350 T HN 0.600 nan 8.240 nan 0.000 0.455 351 R N 1.875 122.341 120.500 -0.055 0.000 2.096 351 R HA -0.076 4.054 4.340 -0.350 0.000 0.235 351 R C 2.528 178.797 176.300 -0.052 0.000 1.127 351 R CA 1.944 58.017 56.100 -0.046 0.000 0.968 351 R CB -1.518 28.742 30.300 -0.068 0.000 0.861 351 R HN 0.579 nan 8.270 nan 0.000 0.440 352 T N -1.747 112.752 114.554 -0.092 0.000 3.014 352 T HA -0.036 4.104 4.350 -0.350 0.000 0.263 352 T C 2.007 176.616 174.700 -0.153 0.000 1.078 352 T CA 1.021 63.056 62.100 -0.108 0.000 1.135 352 T CB -0.108 68.698 68.868 -0.103 0.000 0.895 352 T HN 0.500 nan 8.240 nan 0.000 0.480 353 T N -1.323 113.103 114.554 -0.215 0.000 3.054 353 T HA 0.109 4.249 4.350 -0.350 0.000 0.259 353 T C 0.336 174.932 174.700 -0.173 0.000 1.092 353 T CA 0.297 62.261 62.100 -0.226 0.000 1.121 353 T CB -0.294 68.343 68.868 -0.385 0.000 0.912 353 T HN 0.551 nan 8.240 nan 0.000 0.489 354 H N 0.780 119.782 119.070 -0.113 0.000 2.514 354 H HA 0.378 4.726 4.556 -0.348 0.000 0.226 354 H C -2.501 172.804 175.328 -0.038 0.000 1.421 354 H CA -1.707 54.310 56.048 -0.052 0.000 1.394 354 H CB 1.256 31.007 29.762 -0.018 0.000 1.701 354 H HN 0.170 nan 8.280 nan 0.000 0.515 355 P HA -0.114 nan 4.420 nan 0.000 0.230 355 P C 1.494 178.808 177.300 0.025 0.000 1.158 355 P CA 0.799 63.906 63.100 0.012 0.000 0.769 355 P CB 0.484 32.173 31.700 -0.017 0.000 0.807 356 N N 0.158 118.879 118.700 0.036 0.000 2.424 356 N HA -0.079 4.451 4.740 -0.350 0.000 0.178 356 N C 0.173 175.720 175.510 0.062 0.000 1.060 356 N CA 0.572 53.644 53.050 0.037 0.000 0.901 356 N CB 0.257 38.756 38.487 0.020 0.000 0.979 356 N HN 0.143 nan 8.380 nan 0.000 0.451 357 E N 0.688 120.946 120.200 0.098 0.000 2.683 357 E HA 0.250 4.390 4.350 -0.350 0.000 0.224 357 E C -2.007 174.634 176.600 0.069 0.000 1.046 357 E CA -2.091 54.361 56.400 0.087 0.000 0.811 357 E CB 1.327 31.096 29.700 0.114 0.000 1.296 357 E HN 0.124 nan 8.360 nan 0.000 0.421 358 P HA -0.116 nan 4.420 nan 0.000 0.215 358 P C 1.218 178.559 177.300 0.069 0.000 1.153 358 P CA 1.045 64.178 63.100 0.054 0.000 0.853 358 P CB 0.278 32.001 31.700 0.040 0.000 0.788 359 G N -0.501 108.330 108.800 0.052 0.000 2.598 359 G HA2 -0.229 3.521 3.960 -0.350 0.000 0.215 359 G HA3 -0.229 3.521 3.960 -0.350 0.000 0.215 359 G C 1.652 176.583 174.900 0.052 0.000 1.131 359 G CA 0.325 45.453 45.100 0.047 0.000 0.785 359 G HN 0.128 nan 8.290 nan 0.000 0.539 360 R N 0.104 120.634 120.500 0.050 0.000 2.159 360 R HA -0.235 3.894 4.340 -0.350 0.000 0.249 360 R C 2.032 178.396 176.300 0.107 0.000 1.136 360 R CA 1.855 57.972 56.100 0.027 0.000 0.951 360 R CB -0.967 29.315 30.300 -0.030 0.000 0.876 360 R HN 0.296 nan 8.270 nan 0.000 0.440 361 F N 0.461 120.402 119.950 -0.015 0.000 2.043 361 F HA -0.160 4.156 4.527 -0.351 0.000 0.297 361 F C 2.160 177.955 175.800 -0.008 0.000 1.121 361 F CA 1.792 59.794 58.000 0.003 0.000 1.199 361 F CB -1.221 37.784 39.000 0.008 0.000 0.968 361 F HN 0.177 nan 8.300 nan 0.000 0.478 362 A N -0.155 122.608 122.820 -0.095 0.000 1.908 362 A HA -0.276 3.834 4.320 -0.350 0.000 0.218 362 A C 2.321 179.818 177.584 -0.144 0.000 1.181 362 A CA 2.023 53.936 52.037 -0.205 0.000 0.627 362 A CB -0.953 17.993 19.000 -0.089 0.000 0.818 362 A HN 0.485 nan 8.150 nan 0.000 0.445 363 K N -1.059 119.301 120.400 -0.065 0.000 2.152 363 K HA -0.142 3.968 4.320 -0.350 0.000 0.206 363 K C 1.735 178.301 176.600 -0.057 0.000 1.048 363 K CA 1.266 57.523 56.287 -0.050 0.000 0.933 363 K CB -0.217 32.268 32.500 -0.025 0.000 0.721 363 K HN 0.295 nan 8.250 nan 0.000 0.447 364 L N 1.029 122.218 121.223 -0.057 0.000 2.005 364 L HA -0.094 4.036 4.340 -0.350 0.000 0.207 364 L C 2.062 178.882 176.870 -0.082 0.000 1.072 364 L CA 1.529 56.345 54.840 -0.040 0.000 0.744 364 L CB -0.739 41.331 42.059 0.019 0.000 0.895 364 L HN 0.224 nan 8.230 nan 0.000 0.433 365 L N -1.268 119.849 121.223 -0.178 0.000 2.191 365 L HA -0.207 3.923 4.340 -0.350 0.000 0.212 365 L C 2.133 178.928 176.870 -0.125 0.000 1.103 365 L CA 0.707 55.435 54.840 -0.187 0.000 0.769 365 L CB -0.460 41.382 42.059 -0.362 0.000 0.908 365 L HN 0.228 nan 8.230 nan 0.000 0.438 366 L N -0.443 120.712 121.223 -0.114 0.000 2.622 366 L HA -0.052 4.078 4.340 -0.350 0.000 0.233 366 L C 2.213 179.049 176.870 -0.056 0.000 1.156 366 L CA 0.050 54.842 54.840 -0.079 0.000 0.866 366 L CB -0.363 41.654 42.059 -0.071 0.000 0.980 366 L HN 0.245 nan 8.230 nan 0.000 0.448 367 R N -0.142 120.327 120.500 -0.052 0.000 2.246 367 R HA 0.088 4.218 4.340 -0.350 0.000 0.199 367 R C 2.026 178.301 176.300 -0.040 0.000 0.984 367 R CA 0.563 56.638 56.100 -0.041 0.000 1.015 367 R CB -0.271 30.008 30.300 -0.035 0.000 0.930 367 R HN 0.390 nan 8.270 nan 0.000 0.475 368 L N 0.696 121.896 121.223 -0.039 0.000 2.093 368 L HA -0.083 4.047 4.340 -0.350 0.000 0.208 368 L C -0.620 176.235 176.870 -0.026 0.000 1.085 368 L CA 1.290 56.113 54.840 -0.029 0.000 0.755 368 L CB -1.528 40.523 42.059 -0.014 0.000 0.904 368 L HN 0.068 nan 8.230 nan 0.000 0.435 369 P HA -0.108 nan 4.420 nan 0.000 0.216 369 P C 1.595 178.881 177.300 -0.022 0.000 1.153 369 P CA 1.567 64.653 63.100 -0.023 0.000 0.844 369 P CB 0.042 31.726 31.700 -0.026 0.000 0.787 370 A N -0.534 122.270 122.820 -0.026 0.000 1.908 370 A HA -0.191 3.919 4.320 -0.350 0.000 0.218 370 A C 2.129 179.696 177.584 -0.028 0.000 1.181 370 A CA 1.474 53.496 52.037 -0.025 0.000 0.627 370 A CB -1.684 17.299 19.000 -0.028 0.000 0.818 370 A HN 0.123 nan 8.150 nan 0.000 0.445 371 L N -0.435 120.767 121.223 -0.036 0.000 2.056 371 L HA -0.085 4.045 4.340 -0.350 0.000 0.207 371 L C 2.417 179.266 176.870 -0.035 0.000 1.078 371 L CA 2.306 57.118 54.840 -0.048 0.000 0.749 371 L CB -0.677 41.344 42.059 -0.063 0.000 0.901 371 L HN 0.440 nan 8.230 nan 0.000 0.433 372 R N -0.830 119.655 120.500 -0.024 0.000 2.075 372 R HA -0.082 4.048 4.340 -0.350 0.000 0.232 372 R C 2.299 178.592 176.300 -0.012 0.000 1.126 372 R CA 1.920 58.012 56.100 -0.014 0.000 0.963 372 R CB -0.820 29.476 30.300 -0.008 0.000 0.858 372 R HN 0.367 nan 8.270 nan 0.000 0.435 373 S N 0.276 115.969 115.700 -0.012 0.000 2.353 373 S HA -0.098 4.161 4.470 -0.350 0.000 0.222 373 S C 1.891 176.488 174.600 -0.004 0.000 1.035 373 S CA 1.603 59.798 58.200 -0.008 0.000 1.025 373 S CB -0.319 62.877 63.200 -0.008 0.000 0.902 373 S HN 0.321 nan 8.310 nan 0.000 0.440 374 I N 1.258 121.825 120.570 -0.005 0.000 2.208 374 I HA -0.167 3.793 4.170 -0.350 0.000 0.245 374 I C 2.687 178.808 176.117 0.007 0.000 1.097 374 I CA 1.210 62.513 61.300 0.005 0.000 1.363 374 I CB -0.927 37.076 38.000 0.005 0.000 1.051 374 I HN 0.379 nan 8.210 nan 0.000 0.413 375 G N 1.080 109.877 108.800 -0.005 0.000 2.442 375 G HA2 -0.209 3.540 3.960 -0.350 0.000 0.219 375 G HA3 -0.209 3.540 3.960 -0.350 0.000 0.219 375 G C 1.717 176.612 174.900 -0.008 0.000 1.141 375 G CA 0.453 45.551 45.100 -0.003 0.000 0.763 375 G HN 0.285 nan 8.290 nan 0.000 0.554 376 L N -0.020 121.198 121.223 -0.009 0.000 2.187 376 L HA -0.045 4.085 4.340 -0.350 0.000 0.213 376 L C 2.581 179.444 176.870 -0.012 0.000 1.100 376 L CA 0.828 55.660 54.840 -0.013 0.000 0.765 376 L CB -0.152 41.901 42.059 -0.009 0.000 0.904 376 L HN 0.082 nan 8.230 nan 0.000 0.437 377 K N -0.775 119.624 120.400 -0.002 0.000 2.525 377 K HA -0.021 4.089 4.320 -0.350 0.000 0.192 377 K C 1.935 178.537 176.600 0.004 0.000 1.029 377 K CA 0.416 56.706 56.287 0.005 0.000 1.029 377 K CB -0.310 32.200 32.500 0.017 0.000 0.814 377 K HN 0.401 nan 8.250 nan 0.000 0.503 378 C N -0.101 119.195 119.300 -0.006 0.000 2.541 378 C HA 0.053 4.303 4.460 -0.350 0.000 0.282 378 C C 1.976 176.948 174.990 -0.030 0.000 1.263 378 C CA 0.441 59.452 59.018 -0.013 0.000 1.709 378 C CB -0.614 27.113 27.740 -0.023 0.000 2.097 378 C HN 0.604 nan 8.230 nan 0.000 0.480 379 L N -0.819 120.366 121.223 -0.064 0.000 3.803 379 L HA -0.175 3.955 4.340 -0.350 0.000 0.407 379 L C 0.098 176.905 176.870 -0.105 0.000 0.735 379 L CA 1.447 56.244 54.840 -0.071 0.000 2.621 379 L CB -1.874 40.165 42.059 -0.033 0.000 1.075 379 L HN 0.701 nan 8.230 nan 0.000 0.644 380 E N -1.140 118.986 120.200 -0.122 0.000 2.430 380 E HA 0.508 4.648 4.350 -0.350 0.000 0.279 380 E C -0.846 175.583 176.600 -0.285 0.000 1.003 380 E CA -0.975 55.334 56.400 -0.152 0.000 0.801 380 E CB 0.891 30.672 29.700 0.134 0.000 1.313 380 E HN 0.170 nan 8.360 nan 0.000 0.459 381 H N 1.114 119.988 119.070 -0.326 0.000 2.955 381 H HA 0.176 4.517 4.556 -0.359 0.000 0.290 381 H C -0.110 175.060 175.328 -0.263 0.000 1.047 381 H CA -0.191 55.479 56.048 -0.630 0.000 1.484 381 H CB 0.275 29.119 29.762 -1.530 0.000 1.501 381 H HN 0.203 nan 8.280 nan 0.000 0.521 382 L N 4.284 125.538 121.223 0.052 0.000 2.573 382 L HA -0.196 3.934 4.340 -0.350 0.000 0.290 382 L C 0.297 177.195 176.870 0.047 0.000 1.247 382 L CA 0.279 55.039 54.840 -0.133 0.000 0.876 382 L CB -0.114 41.639 42.059 -0.509 0.000 1.123 382 L HN 0.851 nan 8.230 nan 0.000 0.505 383 F N 0.573 120.695 119.950 0.287 0.000 2.987 383 F HA -0.325 3.985 4.527 -0.361 0.000 0.309 383 F C 1.115 177.009 175.800 0.157 0.000 0.724 383 F CA 0.817 58.947 58.000 0.217 0.000 1.079 383 F CB -2.606 36.520 39.000 0.211 0.000 1.432 383 F HN 0.383 nan 8.300 nan 0.000 0.351 384 F N -0.353 119.570 119.950 -0.045 0.000 2.502 384 F HA 0.073 4.389 4.527 -0.351 0.000 0.298 384 F C 1.688 177.138 175.800 -0.583 0.000 1.111 384 F CA 1.099 58.857 58.000 -0.403 0.000 1.445 384 F CB -0.339 38.181 39.000 -0.800 0.000 1.081 384 F HN -0.053 nan 8.300 nan 0.000 0.558 385 F N -0.606 119.371 119.950 0.045 0.000 2.749 385 F HA 0.191 4.511 4.527 -0.346 0.000 0.300 385 F C 1.706 177.471 175.800 -0.058 0.000 1.103 385 F CA 0.067 58.023 58.000 -0.073 0.000 1.342 385 F CB -0.398 38.616 39.000 0.023 0.000 1.098 385 F HN -0.269 nan 8.300 nan 0.000 0.586 386 K N 0.672 121.133 120.400 0.100 0.000 2.444 386 K HA 0.218 4.327 4.320 -0.350 0.000 0.193 386 K C 0.575 177.170 176.600 -0.007 0.000 1.024 386 K CA 0.200 56.528 56.287 0.068 0.000 1.077 386 K CB -0.010 32.545 32.500 0.093 0.000 0.833 386 K HN 0.284 nan 8.250 nan 0.000 0.517 387 L N 1.924 123.085 121.223 -0.103 0.000 2.436 387 L HA 0.246 4.376 4.340 -0.350 0.000 0.265 387 L C 0.827 177.622 176.870 -0.126 0.000 1.168 387 L CA -0.639 54.109 54.840 -0.153 0.000 0.815 387 L CB 0.437 42.264 42.059 -0.388 0.000 1.109 387 L HN 0.042 nan 8.230 nan 0.000 0.462 388 I N -0.186 120.336 120.570 -0.079 0.000 2.634 388 I HA 0.505 4.465 4.170 -0.350 0.000 0.284 388 I C 0.904 176.988 176.117 -0.056 0.000 1.124 388 I CA -0.288 60.978 61.300 -0.056 0.000 1.417 388 I CB 0.115 38.089 38.000 -0.044 0.000 1.396 388 I HN 0.762 nan 8.210 nan 0.000 0.571 389 G N 4.577 113.354 108.800 -0.038 0.000 2.801 389 G HA2 -0.261 3.488 3.960 -0.350 0.000 0.244 389 G HA3 -0.261 3.488 3.960 -0.350 0.000 0.244 389 G C -0.696 174.182 174.900 -0.037 0.000 1.385 389 G CA 0.175 45.262 45.100 -0.021 0.000 0.894 389 G HN 1.096 nan 8.290 nan 0.000 0.562 390 D N -1.132 119.268 120.400 -0.001 0.000 2.198 390 D HA 0.608 5.038 4.640 -0.350 0.000 0.247 390 D C -0.545 175.787 176.300 0.054 0.000 1.010 390 D CA 0.343 54.353 54.000 0.016 0.000 0.880 390 D CB 1.678 42.505 40.800 0.046 0.000 1.209 390 D HN 1.288 nan 8.370 nan 0.000 0.451 391 V N 4.193 124.165 119.914 0.095 0.000 2.850 391 V HA 0.230 4.140 4.120 -0.350 0.000 0.276 391 V C -2.756 173.521 176.094 0.306 0.000 1.467 391 V CA -1.172 61.234 62.300 0.177 0.000 0.926 391 V CB 2.061 34.005 31.823 0.202 0.000 1.131 391 V HN 0.503 nan 8.190 nan 0.000 0.453 392 P HA 0.130 nan 4.420 nan 0.000 0.266 392 P C 1.273 178.716 177.300 0.238 0.000 1.193 392 P CA -0.010 63.231 63.100 0.235 0.000 0.770 392 P CB 0.860 32.642 31.700 0.136 0.000 0.836 393 I N 2.191 122.758 120.570 -0.005 0.000 2.087 393 I HA -0.265 3.695 4.170 -0.350 0.000 0.240 393 I C 1.758 177.879 176.117 0.007 0.000 1.054 393 I CA 1.943 63.078 61.300 -0.275 0.000 1.311 393 I CB -1.059 36.509 38.000 -0.720 0.000 1.024 393 I HN 0.428 nan 8.210 nan 0.000 0.402 394 D N -0.152 120.246 120.400 -0.003 0.000 2.221 394 D HA -0.150 4.279 4.640 -0.350 0.000 0.204 394 D C 2.007 178.365 176.300 0.096 0.000 0.982 394 D CA 1.531 55.557 54.000 0.044 0.000 0.857 394 D CB -0.003 40.814 40.800 0.028 0.000 0.934 394 D HN 0.392 nan 8.370 nan 0.000 0.475 395 T N 0.280 114.917 114.554 0.139 0.000 2.852 395 T HA -0.072 4.068 4.350 -0.350 0.000 0.256 395 T C 1.633 176.456 174.700 0.206 0.000 1.038 395 T CA 0.153 62.344 62.100 0.151 0.000 1.141 395 T CB -0.330 68.631 68.868 0.156 0.000 0.869 395 T HN 0.098 nan 8.240 nan 0.000 0.439 396 F N 2.064 122.114 119.950 0.167 0.000 2.120 396 F HA -0.086 4.226 4.527 -0.359 0.000 0.300 396 F C 1.828 177.745 175.800 0.195 0.000 1.095 396 F CA 1.233 59.367 58.000 0.223 0.000 1.249 396 F CB -0.557 38.671 39.000 0.380 0.000 0.995 396 F HN 0.053 nan 8.300 nan 0.000 0.480 397 L N -0.783 120.530 121.223 0.151 0.000 2.005 397 L HA -0.249 3.881 4.340 -0.350 0.000 0.207 397 L C 2.654 179.512 176.870 -0.020 0.000 1.072 397 L CA 1.125 55.984 54.840 0.032 0.000 0.744 397 L CB -0.716 41.440 42.059 0.162 0.000 0.895 397 L HN 0.185 nan 8.230 nan 0.000 0.433 398 M N 0.256 119.871 119.600 0.027 0.000 2.108 398 M HA -0.260 4.010 4.480 -0.350 0.000 0.257 398 M C 2.274 178.568 176.300 -0.010 0.000 1.071 398 M CA 2.181 57.489 55.300 0.013 0.000 1.093 398 M CB -0.768 31.851 32.600 0.031 0.000 1.345 398 M HN 0.438 nan 8.290 nan 0.000 0.403 399 E N -1.567 118.620 120.200 -0.021 0.000 2.170 399 E HA -0.126 4.014 4.350 -0.350 0.000 0.191 399 E C 1.963 178.527 176.600 -0.060 0.000 0.981 399 E CA 0.661 57.046 56.400 -0.025 0.000 0.830 399 E CB -0.330 29.373 29.700 0.004 0.000 0.775 399 E HN 0.376 nan 8.360 nan 0.000 0.470 400 M N 0.793 120.300 119.600 -0.156 0.000 2.229 400 M HA -0.028 4.242 4.480 -0.350 0.000 0.264 400 M C 2.192 178.454 176.300 -0.063 0.000 1.063 400 M CA 1.056 56.263 55.300 -0.156 0.000 1.114 400 M CB -0.331 32.042 32.600 -0.378 0.000 1.387 400 M HN 0.222 nan 8.290 nan 0.000 0.420 401 L N -0.666 120.526 121.223 -0.053 0.000 2.552 401 L HA -0.124 4.006 4.340 -0.350 0.000 0.227 401 L C 1.750 178.608 176.870 -0.019 0.000 1.146 401 L CA 0.581 55.409 54.840 -0.020 0.000 0.858 401 L CB -0.170 41.884 42.059 -0.008 0.000 0.969 401 L HN 0.356 nan 8.230 nan 0.000 0.451 402 E N -0.643 119.549 120.200 -0.014 0.000 2.290 402 E HA 0.097 4.237 4.350 -0.350 0.000 0.199 402 E C 1.361 177.967 176.600 0.010 0.000 0.912 402 E CA 0.187 56.583 56.400 -0.006 0.000 0.924 402 E CB 0.171 29.868 29.700 -0.006 0.000 0.901 402 E HN 0.374 nan 8.360 nan 0.000 0.487 403 G N 0.000 108.814 108.800 0.024 0.000 5.446 403 G HA2 0.000 3.750 3.960 -0.350 0.000 0.244 403 G HA3 0.000 3.750 3.960 -0.350 0.000 0.244 403 G CA 0.000 45.130 45.100 0.050 0.000 0.502 403 G HN 0.000 nan 8.290 nan 0.000 0.925