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 2y0n_1_B DATA FIRST_RESID 171 DATA SEQUENCE TITIEIPEVL KKQLEDDCYY INRRKRLVKL PCQTNIITIL ESYVKHFAIN DATA SEQUENCE AAFSAXXXXX XXXXXXXXXX XXXXXXAEKN VDLCKEMVDG LRITFDYTLP DATA SEQUENCE LVLLYPYEQA QYKKVTSSXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXE FDQPPPPSYI YGAQHLLRLF VKLPEILGKM DATA SEQUENCE SFSEKNLKAL LKHFDLFLRF LAEYHDDFFP ESAYVAA 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 171 T HA 0.000 nan 4.350 nan 0.000 0.228 171 T C 0.000 174.718 174.700 0.030 0.000 1.109 171 T CA 0.000 62.117 62.100 0.028 0.000 1.349 171 T CB 0.000 68.882 68.868 0.023 0.000 0.612 172 I N 2.859 123.448 120.570 0.032 0.000 2.441 172 I HA 0.464 4.634 4.170 -0.000 0.000 0.287 172 I C 0.910 177.047 176.117 0.033 0.000 1.049 172 I CA -0.179 61.141 61.300 0.033 0.000 1.381 172 I CB 1.425 39.444 38.000 0.031 0.000 1.409 172 I HN 0.940 nan 8.210 nan 0.000 0.523 173 T N 4.984 119.562 114.554 0.040 0.000 2.807 173 T HA 0.671 5.021 4.350 -0.000 0.000 0.279 173 T C -0.554 174.185 174.700 0.065 0.000 0.993 173 T CA -0.659 61.468 62.100 0.044 0.000 0.970 173 T CB 1.082 69.973 68.868 0.038 0.000 0.950 173 T HN 0.330 nan 8.240 nan 0.000 0.441 174 I N 2.899 123.513 120.570 0.072 0.000 2.405 174 I HA 0.279 4.449 4.170 -0.000 0.000 0.280 174 I C 0.512 176.682 176.117 0.089 0.000 1.027 174 I CA -0.726 60.640 61.300 0.109 0.000 1.161 174 I CB 1.264 39.347 38.000 0.138 0.000 1.300 174 I HN 0.647 nan 8.210 nan 0.000 0.463 175 E N 6.158 126.404 120.200 0.075 0.000 2.376 175 E HA 0.263 4.613 4.350 -0.000 0.000 0.266 175 E C -0.478 176.145 176.600 0.038 0.000 1.009 175 E CA 0.060 56.489 56.400 0.048 0.000 0.902 175 E CB 1.518 31.241 29.700 0.038 0.000 0.972 175 E HN 0.479 nan 8.360 nan 0.000 0.439 176 I N 5.685 126.265 120.570 0.016 0.000 2.336 176 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 176 I C -2.100 173.996 176.117 -0.034 0.000 0.991 176 I CA -2.333 58.959 61.300 -0.013 0.000 1.227 176 I CB 1.239 39.234 38.000 -0.008 0.000 1.366 176 I HN 0.192 nan 8.210 nan 0.000 0.466 177 P HA -0.032 nan 4.420 nan 0.000 0.261 177 P C 0.293 177.541 177.300 -0.086 0.000 1.173 177 P CA 0.292 63.354 63.100 -0.064 0.000 0.760 177 P CB 0.514 32.169 31.700 -0.076 0.000 0.783 178 E N 1.529 121.680 120.200 -0.080 0.000 2.209 178 E HA -0.152 4.197 4.350 -0.000 0.000 0.196 178 E C 1.601 178.118 176.600 -0.138 0.000 0.993 178 E CA 0.863 57.208 56.400 -0.092 0.000 0.819 178 E CB -0.161 29.494 29.700 -0.074 0.000 0.745 178 E HN 0.207 nan 8.360 nan 0.000 0.477 179 V N 0.757 120.569 119.914 -0.171 0.000 2.392 179 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 179 V C 2.090 177.978 176.094 -0.344 0.000 1.059 179 V CA 1.543 63.678 62.300 -0.275 0.000 1.051 179 V CB -0.410 31.240 31.823 -0.288 0.000 0.658 179 V HN 0.313 nan 8.190 nan 0.000 0.455 180 L N -1.140 119.931 121.223 -0.253 0.000 2.307 180 L HA -0.001 4.339 4.340 -0.000 0.000 0.211 180 L C 2.506 179.271 176.870 -0.176 0.000 1.099 180 L CA 0.905 55.595 54.840 -0.249 0.000 0.816 180 L CB -0.521 41.429 42.059 -0.182 0.000 0.952 180 L HN 0.209 nan 8.230 nan 0.000 0.455 181 K N 0.801 121.123 120.400 -0.129 0.000 2.032 181 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 181 K C 2.116 178.659 176.600 -0.095 0.000 1.048 181 K CA 1.555 57.791 56.287 -0.085 0.000 0.927 181 K CB -0.021 32.439 32.500 -0.067 0.000 0.712 181 K HN 0.233 nan 8.250 nan 0.000 0.441 182 K N 0.603 120.925 120.400 -0.130 0.000 2.009 182 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 182 K C 2.245 178.768 176.600 -0.129 0.000 1.049 182 K CA 1.692 57.900 56.287 -0.132 0.000 0.929 182 K CB -0.170 32.234 32.500 -0.159 0.000 0.714 182 K HN 0.025 nan 8.250 nan 0.000 0.440 183 Q N 1.474 121.166 119.800 -0.181 0.000 2.112 183 Q HA -0.148 4.192 4.340 -0.000 0.000 0.206 183 Q C 1.824 177.778 176.000 -0.077 0.000 0.987 183 Q CA 1.591 57.294 55.803 -0.168 0.000 0.858 183 Q CB -0.364 28.138 28.738 -0.393 0.000 0.905 183 Q HN 0.344 nan 8.270 nan 0.000 0.420 184 L N -0.127 121.057 121.223 -0.064 0.000 2.093 184 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 184 L C 2.307 179.204 176.870 0.046 0.000 1.085 184 L CA 1.551 56.405 54.840 0.024 0.000 0.755 184 L CB -0.291 41.785 42.059 0.028 0.000 0.904 184 L HN 0.332 nan 8.230 nan 0.000 0.435 185 E N -0.313 119.883 120.200 -0.006 0.000 2.072 185 E HA -0.199 4.150 4.350 -0.000 0.000 0.191 185 E C 1.725 178.298 176.600 -0.045 0.000 0.985 185 E CA 1.086 57.475 56.400 -0.017 0.000 0.801 185 E CB -0.014 29.653 29.700 -0.054 0.000 0.750 185 E HN 0.440 nan 8.360 nan 0.000 0.452 186 D N 1.008 121.357 120.400 -0.085 0.000 2.106 186 D HA -0.197 4.443 4.640 -0.000 0.000 0.191 186 D C 1.705 177.966 176.300 -0.065 0.000 0.997 186 D CA 1.318 55.217 54.000 -0.169 0.000 0.834 186 D CB -0.439 40.313 40.800 -0.079 0.000 0.956 186 D HN 0.083 nan 8.370 nan 0.000 0.448 187 D N 0.169 120.647 120.400 0.129 0.000 2.126 187 D HA -0.182 4.457 4.640 -0.000 0.000 0.190 187 D C 2.249 178.647 176.300 0.165 0.000 1.001 187 D CA 1.219 55.375 54.000 0.260 0.000 0.841 187 D CB -0.557 40.416 40.800 0.289 0.000 0.949 187 D HN 0.212 nan 8.370 nan 0.000 0.446 188 C N -0.625 118.730 119.300 0.091 0.000 2.413 188 C HA -0.201 4.259 4.460 -0.000 0.000 0.278 188 C C 2.613 177.517 174.990 -0.143 0.000 1.224 188 C CA 1.286 60.265 59.018 -0.064 0.000 1.732 188 C CB -1.802 25.958 27.740 0.034 0.000 2.050 188 C HN 0.517 nan 8.230 nan 0.000 0.463 189 Y N -0.056 120.110 120.300 -0.223 0.000 2.139 189 Y HA -0.273 4.277 4.550 -0.000 0.000 0.282 189 Y C 2.234 177.970 175.900 -0.273 0.000 1.179 189 Y CA 2.576 60.509 58.100 -0.278 0.000 1.161 189 Y CB -0.748 37.500 38.460 -0.354 0.000 0.970 189 Y HN 0.521 nan 8.280 nan 0.000 0.511 190 Y N -0.594 119.644 120.300 -0.103 0.000 2.224 190 Y HA -0.249 4.301 4.550 -0.000 0.000 0.289 190 Y C 2.333 178.107 175.900 -0.209 0.000 1.146 190 Y CA 1.876 59.853 58.100 -0.205 0.000 1.182 190 Y CB -0.518 37.676 38.460 -0.444 0.000 0.983 190 Y HN 0.153 nan 8.280 nan 0.000 0.524 191 I N -0.475 120.064 120.570 -0.053 0.000 2.429 191 I HA -0.182 3.988 4.170 -0.000 0.000 0.247 191 I C 1.014 176.905 176.117 -0.377 0.000 1.099 191 I CA 1.196 62.431 61.300 -0.109 0.000 1.422 191 I CB -0.203 37.780 38.000 -0.028 0.000 1.112 191 I HN 0.220 nan 8.210 nan 0.000 0.430 192 N N -0.192 118.217 118.700 -0.485 0.000 2.214 192 N HA 0.126 4.866 4.740 -0.000 0.000 0.214 192 N C 1.229 176.442 175.510 -0.495 0.000 1.132 192 N CA -0.042 52.638 53.050 -0.617 0.000 0.856 192 N CB 0.317 38.580 38.487 -0.373 0.000 1.020 192 N HN 0.182 nan 8.380 nan 0.000 0.509 193 R N -0.257 119.954 120.500 -0.481 0.000 2.610 193 R HA 0.330 4.670 4.340 -0.000 0.000 0.171 193 R C 1.250 177.290 176.300 -0.435 0.000 0.892 193 R CA -0.208 55.597 56.100 -0.491 0.000 1.086 193 R CB 0.254 30.112 30.300 -0.737 0.000 1.320 193 R HN -0.039 nan 8.270 nan 0.000 0.582 194 R N 1.670 121.904 120.500 -0.445 0.000 2.323 194 R HA 0.097 4.437 4.340 -0.000 0.000 0.198 194 R C -0.373 175.845 176.300 -0.137 0.000 0.988 194 R CA 0.266 56.227 56.100 -0.230 0.000 1.041 194 R CB 0.064 30.300 30.300 -0.106 0.000 0.926 194 R HN 0.078 nan 8.270 nan 0.000 0.476 195 K N 1.269 121.540 120.400 -0.215 0.000 4.040 195 K HA -0.239 4.080 4.320 -0.000 0.000 0.279 195 K C -0.656 175.916 176.600 -0.048 0.000 0.890 195 K CA 0.854 57.029 56.287 -0.187 0.000 0.782 195 K CB -0.776 31.631 32.500 -0.156 0.000 1.613 195 K HN 0.275 nan 8.250 nan 0.000 0.440 196 R N 0.299 120.803 120.500 0.007 0.000 2.892 196 R HA 0.720 5.060 4.340 -0.000 0.000 0.265 196 R C -0.358 176.054 176.300 0.185 0.000 1.025 196 R CA -1.011 55.156 56.100 0.112 0.000 0.982 196 R CB 1.325 31.718 30.300 0.156 0.000 1.185 196 R HN 0.118 nan 8.270 nan 0.000 0.484 197 L N 0.878 122.222 121.223 0.200 0.000 2.422 197 L HA 0.449 4.789 4.340 -0.000 0.000 0.264 197 L C -0.625 176.301 176.870 0.092 0.000 0.984 197 L CA -1.297 53.660 54.840 0.194 0.000 0.819 197 L CB 2.367 44.516 42.059 0.149 0.000 1.330 197 L HN 0.286 nan 8.230 nan 0.000 0.410 198 V N 1.918 121.839 119.914 0.012 0.000 2.599 198 V HA -0.008 4.112 4.120 -0.000 0.000 0.300 198 V C 0.587 176.628 176.094 -0.088 0.000 1.034 198 V CA -0.138 62.046 62.300 -0.193 0.000 1.115 198 V CB 0.646 32.418 31.823 -0.085 0.000 0.934 198 V HN 0.638 nan 8.190 nan 0.000 0.485 199 K N 5.107 125.437 120.400 -0.116 0.000 2.416 199 K HA 0.364 4.684 4.320 -0.000 0.000 0.283 199 K C -0.940 175.593 176.600 -0.112 0.000 1.037 199 K CA -0.181 56.057 56.287 -0.082 0.000 0.995 199 K CB 0.239 32.701 32.500 -0.064 0.000 0.938 199 K HN 0.572 nan 8.250 nan 0.000 0.475 200 L N 6.069 127.220 121.223 -0.121 0.000 2.362 200 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 200 L C -1.887 174.912 176.870 -0.118 0.000 1.002 200 L CA -2.287 52.446 54.840 -0.179 0.000 0.818 200 L CB 1.667 43.545 42.059 -0.302 0.000 1.298 200 L HN 0.697 nan 8.230 nan 0.000 0.420 201 P HA 0.182 nan 4.420 nan 0.000 0.275 201 P C -0.773 176.474 177.300 -0.088 0.000 1.228 201 P CA -0.531 62.501 63.100 -0.114 0.000 0.786 201 P CB 0.740 32.409 31.700 -0.053 0.000 0.927 202 C N 2.223 121.467 119.300 -0.093 0.000 2.634 202 C HA 0.017 4.477 4.460 -0.000 0.000 0.418 202 C C 2.369 177.341 174.990 -0.031 0.000 1.373 202 C CA -0.138 58.843 59.018 -0.061 0.000 1.756 202 C CB -1.010 26.702 27.740 -0.047 0.000 2.589 202 C HN 0.675 nan 8.230 nan 0.000 0.602 203 Q N 0.750 120.534 119.800 -0.027 0.000 2.135 203 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 203 Q C 1.234 177.235 176.000 0.002 0.000 0.981 203 Q CA 1.521 57.317 55.803 -0.011 0.000 0.856 203 Q CB -0.008 28.723 28.738 -0.012 0.000 0.902 203 Q HN 0.869 nan 8.270 nan 0.000 0.425 204 T N 1.167 115.721 114.554 -0.001 0.000 2.893 204 T HA 0.249 4.599 4.350 -0.000 0.000 0.324 204 T C -0.552 174.148 174.700 -0.000 0.000 1.082 204 T CA -1.043 61.066 62.100 0.016 0.000 0.983 204 T CB 0.186 69.080 68.868 0.043 0.000 1.005 204 T HN 0.253 nan 8.240 nan 0.000 0.475 205 N N 4.588 123.283 118.700 -0.007 0.000 2.405 205 N HA 0.291 5.031 4.740 -0.000 0.000 0.269 205 N C 1.252 176.719 175.510 -0.073 0.000 1.249 205 N CA -0.858 52.174 53.050 -0.031 0.000 0.974 205 N CB 0.255 38.730 38.487 -0.021 0.000 1.204 205 N HN 0.475 nan 8.380 nan 0.000 0.565 206 I N -0.249 120.247 120.570 -0.123 0.000 2.315 206 I HA -0.169 4.000 4.170 -0.000 0.000 0.248 206 I C 1.697 177.714 176.117 -0.166 0.000 1.117 206 I CA 0.557 61.748 61.300 -0.182 0.000 1.404 206 I CB -0.174 37.623 38.000 -0.338 0.000 1.071 206 I HN 0.431 nan 8.210 nan 0.000 0.419 207 I N 0.997 121.423 120.570 -0.241 0.000 2.151 207 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 207 I C 2.866 178.923 176.117 -0.100 0.000 1.080 207 I CA 2.451 63.598 61.300 -0.256 0.000 1.339 207 I CB -1.860 35.828 38.000 -0.519 0.000 1.039 207 I HN 0.399 nan 8.210 nan 0.000 0.409 208 T N -1.013 113.508 114.554 -0.056 0.000 2.857 208 T HA -0.011 4.339 4.350 -0.000 0.000 0.266 208 T C 2.046 176.800 174.700 0.090 0.000 1.048 208 T CA 0.709 62.826 62.100 0.028 0.000 1.139 208 T CB -0.662 68.233 68.868 0.045 0.000 0.874 208 T HN 0.245 nan 8.240 nan 0.000 0.455 209 I N 1.102 121.709 120.570 0.062 0.000 2.163 209 I HA -0.122 4.048 4.170 -0.000 0.000 0.243 209 I C 2.586 178.819 176.117 0.193 0.000 1.085 209 I CA 1.383 62.738 61.300 0.092 0.000 1.347 209 I CB -0.411 37.526 38.000 -0.105 0.000 1.044 209 I HN 0.221 nan 8.210 nan 0.000 0.408 210 L N 0.077 121.373 121.223 0.122 0.000 2.056 210 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 210 L C 2.489 179.455 176.870 0.160 0.000 1.078 210 L CA 1.379 56.304 54.840 0.142 0.000 0.749 210 L CB -0.635 41.427 42.059 0.004 0.000 0.901 210 L HN 0.255 nan 8.230 nan 0.000 0.433 211 E N -0.492 119.773 120.200 0.108 0.000 2.118 211 E HA -0.243 4.106 4.350 -0.000 0.000 0.195 211 E C 2.352 179.043 176.600 0.151 0.000 0.992 211 E CA 1.528 57.989 56.400 0.102 0.000 0.804 211 E CB -0.064 29.681 29.700 0.074 0.000 0.741 211 E HN 0.283 nan 8.360 nan 0.000 0.458 212 S N -0.336 115.502 115.700 0.230 0.000 2.368 212 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 212 S C 1.870 176.674 174.600 0.341 0.000 1.029 212 S CA 0.978 59.378 58.200 0.334 0.000 0.988 212 S CB -0.283 63.190 63.200 0.454 0.000 0.838 212 S HN 0.410 nan 8.310 nan 0.000 0.462 213 Y N 2.244 122.593 120.300 0.081 0.000 2.145 213 Y HA -0.123 4.427 4.550 -0.000 0.000 0.286 213 Y C 2.135 177.998 175.900 -0.061 0.000 1.145 213 Y CA 1.779 59.685 58.100 -0.324 0.000 1.148 213 Y CB -0.721 37.631 38.460 -0.181 0.000 0.981 213 Y HN 0.108 nan 8.280 nan 0.000 0.507 214 V N 0.984 120.894 119.914 -0.006 0.000 2.287 214 V HA -0.369 3.750 4.120 -0.000 0.000 0.248 214 V C 2.306 178.383 176.094 -0.028 0.000 1.053 214 V CA 2.433 64.700 62.300 -0.056 0.000 1.027 214 V CB -0.702 31.129 31.823 0.014 0.000 0.646 214 V HN 0.365 nan 8.190 nan 0.000 0.447 215 K N -1.019 119.382 120.400 0.002 0.000 2.032 215 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 215 K C 2.210 178.755 176.600 -0.092 0.000 1.048 215 K CA 1.709 57.975 56.287 -0.035 0.000 0.927 215 K CB -0.361 32.108 32.500 -0.050 0.000 0.712 215 K HN 0.581 nan 8.250 nan 0.000 0.441 216 H N -0.817 118.193 119.070 -0.100 0.000 2.389 216 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 216 H C 2.061 177.301 175.328 -0.147 0.000 1.081 216 H CA 1.333 57.318 56.048 -0.105 0.000 1.345 216 H CB -0.144 29.545 29.762 -0.122 0.000 1.393 216 H HN 0.165 nan 8.280 nan 0.000 0.520 217 F N 1.478 121.217 119.950 -0.353 0.000 2.134 217 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 217 F C 2.635 178.353 175.800 -0.136 0.000 1.097 217 F CA 1.247 59.045 58.000 -0.337 0.000 1.264 217 F CB -0.171 38.518 39.000 -0.519 0.000 1.001 217 F HN 0.072 nan 8.300 nan 0.000 0.479 218 A N 0.159 123.023 122.820 0.074 0.000 1.930 218 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 218 A C 2.220 179.790 177.584 -0.024 0.000 1.175 218 A CA 1.815 53.878 52.037 0.043 0.000 0.627 218 A CB -1.013 18.022 19.000 0.058 0.000 0.815 218 A HN 0.499 nan 8.150 nan 0.000 0.443 219 I N -0.645 119.929 120.570 0.006 0.000 2.584 219 I HA -0.108 4.062 4.170 -0.000 0.000 0.255 219 I C 1.988 178.179 176.117 0.124 0.000 1.145 219 I CA 0.684 62.056 61.300 0.120 0.000 1.462 219 I CB -0.212 37.861 38.000 0.121 0.000 1.102 219 I HN 0.234 nan 8.210 nan 0.000 0.433 220 N N 1.125 119.823 118.700 -0.003 0.000 2.573 220 N HA -0.043 4.697 4.740 -0.000 0.000 0.187 220 N C 1.392 176.814 175.510 -0.147 0.000 1.107 220 N CA 1.058 54.083 53.050 -0.043 0.000 0.918 220 N CB 0.215 38.655 38.487 -0.078 0.000 0.966 220 N HN 0.379 nan 8.380 nan 0.000 0.448 221 A N 0.180 122.872 122.820 -0.215 0.000 1.884 221 A HA 0.362 4.682 4.320 -0.000 0.000 0.212 221 A C 2.259 179.720 177.584 -0.204 0.000 1.265 221 A CA 1.002 52.899 52.037 -0.233 0.000 0.626 221 A CB -1.168 17.677 19.000 -0.258 0.000 0.943 221 A HN 0.206 nan 8.150 nan 0.000 0.466 222 A N -0.761 121.890 122.820 -0.282 0.000 1.971 222 A HA 0.014 4.334 4.320 -0.000 0.000 0.222 222 A C 0.442 177.552 177.584 -0.789 0.000 1.182 222 A CA 1.266 52.958 52.037 -0.575 0.000 0.649 222 A CB -0.695 17.835 19.000 -0.783 0.000 0.818 222 A HN 0.488 nan 8.150 nan 0.000 0.458 223 F N -1.620 118.301 119.950 -0.047 0.000 2.493 223 F HA 0.662 5.189 4.527 -0.000 0.000 0.329 223 F C 0.195 175.971 175.800 -0.041 0.000 1.126 223 F CA -0.237 57.742 58.000 -0.035 0.000 0.937 223 F CB 2.052 41.037 39.000 -0.025 0.000 1.146 223 F HN -0.033 nan 8.300 nan 0.000 0.442 224 S N 2.163 117.928 115.700 0.108 0.000 2.754 224 S HA 0.556 5.026 4.470 -0.000 0.000 0.302 224 S C -0.542 174.074 174.600 0.026 0.000 0.922 224 S CA -0.188 58.039 58.200 0.046 0.000 0.822 224 S CB 0.353 63.549 63.200 -0.008 0.000 1.020 224 S HN 2.176 nan 8.310 nan 0.000 0.475 248 E N 0.961 121.215 120.200 0.090 0.000 2.051 248 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 248 E C 1.021 177.673 176.600 0.087 0.000 0.991 248 E CA 1.388 57.796 56.400 0.013 0.000 0.799 248 E CB -0.129 29.565 29.700 -0.009 0.000 0.748 248 E HN 0.517 nan 8.360 nan 0.000 0.449 249 K N 0.734 121.183 120.400 0.082 0.000 2.397 249 K HA 0.084 4.404 4.320 -0.000 0.000 0.202 249 K C 0.186 176.898 176.600 0.186 0.000 1.022 249 K CA -0.230 56.063 56.287 0.011 0.000 1.141 249 K CB 0.227 32.693 32.500 -0.057 0.000 0.857 249 K HN -0.064 nan 8.250 nan 0.000 0.514 250 N N 2.105 121.019 118.700 0.357 0.000 2.415 250 N HA -0.033 4.707 4.740 -0.000 0.000 0.250 250 N C 0.855 176.606 175.510 0.402 0.000 1.127 250 N CA 0.030 53.261 53.050 0.301 0.000 0.945 250 N CB 1.158 39.767 38.487 0.205 0.000 1.196 250 N HN -0.133 nan 8.380 nan 0.000 0.499 251 V N 3.690 123.816 119.914 0.353 0.000 2.407 251 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 251 V C 1.372 177.495 176.094 0.047 0.000 1.055 251 V CA 1.825 64.305 62.300 0.300 0.000 1.049 251 V CB -0.150 31.812 31.823 0.232 0.000 0.662 251 V HN 0.600 nan 8.190 nan 0.000 0.455 252 D N -0.333 120.086 120.400 0.032 0.000 2.117 252 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 252 D C 1.960 178.207 176.300 -0.088 0.000 0.982 252 D CA 1.464 55.450 54.000 -0.024 0.000 0.828 252 D CB -0.085 40.712 40.800 -0.006 0.000 0.967 252 D HN 0.432 nan 8.370 nan 0.000 0.464 253 L N 0.823 121.987 121.223 -0.099 0.000 2.093 253 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 253 L C 2.576 179.163 176.870 -0.472 0.000 1.085 253 L CA 1.234 55.938 54.840 -0.225 0.000 0.755 253 L CB -0.613 41.351 42.059 -0.159 0.000 0.904 253 L HN 0.132 nan 8.230 nan 0.000 0.435 254 C N -0.109 118.892 119.300 -0.499 0.000 2.413 254 C HA -0.226 4.234 4.460 -0.000 0.000 0.277 254 C C 2.820 177.595 174.990 -0.358 0.000 1.228 254 C CA 1.387 60.025 59.018 -0.633 0.000 1.731 254 C CB -0.830 26.217 27.740 -1.155 0.000 2.042 254 C HN 0.540 nan 8.230 nan 0.000 0.468 255 K N 0.204 120.459 120.400 -0.242 0.000 2.103 255 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 255 K C 2.012 178.538 176.600 -0.123 0.000 1.048 255 K CA 2.065 58.270 56.287 -0.137 0.000 0.930 255 K CB -0.300 32.150 32.500 -0.084 0.000 0.716 255 K HN 0.656 nan 8.250 nan 0.000 0.444 256 E N 0.656 120.769 120.200 -0.145 0.000 2.051 256 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 256 E C 2.017 178.546 176.600 -0.119 0.000 0.991 256 E CA 1.107 57.439 56.400 -0.113 0.000 0.799 256 E CB -0.026 29.607 29.700 -0.112 0.000 0.748 256 E HN 0.246 nan 8.360 nan 0.000 0.449 257 M N 0.706 120.187 119.600 -0.199 0.000 2.073 257 M HA -0.207 4.273 4.480 -0.000 0.000 0.258 257 M C 2.192 178.428 176.300 -0.106 0.000 1.070 257 M CA 1.600 56.796 55.300 -0.174 0.000 1.103 257 M CB -0.123 32.306 32.600 -0.285 0.000 1.321 257 M HN 0.057 nan 8.290 nan 0.000 0.405 258 V N 0.705 120.537 119.914 -0.137 0.000 2.343 258 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 258 V C 2.032 178.074 176.094 -0.087 0.000 1.051 258 V CA 2.346 64.564 62.300 -0.138 0.000 1.036 258 V CB -1.126 30.646 31.823 -0.085 0.000 0.654 258 V HN 0.526 nan 8.190 nan 0.000 0.451 259 D N 0.565 120.930 120.400 -0.058 0.000 2.117 259 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 259 D C 2.218 178.513 176.300 -0.008 0.000 0.982 259 D CA 1.471 55.455 54.000 -0.027 0.000 0.828 259 D CB -0.470 40.318 40.800 -0.020 0.000 0.967 259 D HN 0.327 nan 8.370 nan 0.000 0.464 260 G N 0.535 109.332 108.800 -0.005 0.000 2.476 260 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 260 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 260 G C 1.797 176.713 174.900 0.027 0.000 1.164 260 G CA 0.851 45.969 45.100 0.030 0.000 0.768 260 G HN 0.360 nan 8.290 nan 0.000 0.560 261 L N 0.660 121.877 121.223 -0.011 0.000 2.042 261 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 261 L C 3.092 179.961 176.870 -0.000 0.000 1.076 261 L CA 2.031 56.836 54.840 -0.058 0.000 0.749 261 L CB -0.280 41.683 42.059 -0.160 0.000 0.893 261 L HN 0.391 nan 8.230 nan 0.000 0.432 262 R N 0.060 120.560 120.500 0.000 0.000 2.115 262 R HA -0.068 4.272 4.340 -0.000 0.000 0.226 262 R C 2.017 178.390 176.300 0.122 0.000 1.100 262 R CA 1.256 57.386 56.100 0.050 0.000 0.980 262 R CB -0.590 29.708 30.300 -0.003 0.000 0.875 262 R HN 0.243 nan 8.270 nan 0.000 0.445 263 I N 1.333 121.955 120.570 0.087 0.000 2.163 263 I HA -0.193 3.977 4.170 -0.000 0.000 0.240 263 I C 1.886 178.075 176.117 0.120 0.000 1.081 263 I CA 1.733 63.089 61.300 0.094 0.000 1.353 263 I CB -0.453 37.581 38.000 0.056 0.000 1.054 263 I HN 0.236 nan 8.210 nan 0.000 0.407 264 T N 1.010 115.625 114.554 0.103 0.000 2.720 264 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 264 T C 1.706 176.472 174.700 0.111 0.000 1.037 264 T CA 1.705 63.868 62.100 0.105 0.000 1.144 264 T CB -0.535 68.359 68.868 0.043 0.000 0.864 264 T HN 0.267 nan 8.240 nan 0.000 0.444 265 F N 2.359 122.291 119.950 -0.030 0.000 2.084 265 F HA -0.111 4.416 4.527 -0.000 0.000 0.296 265 F C 2.078 177.868 175.800 -0.017 0.000 1.111 265 F CA 1.342 59.312 58.000 -0.050 0.000 1.224 265 F CB -0.428 38.544 39.000 -0.047 0.000 0.991 265 F HN 0.012 nan 8.300 nan 0.000 0.471 266 D N -0.706 119.786 120.400 0.152 0.000 2.149 266 D HA -0.285 4.355 4.640 -0.000 0.000 0.194 266 D C 1.933 178.243 176.300 0.016 0.000 1.001 266 D CA 1.841 55.895 54.000 0.089 0.000 0.849 266 D CB -0.588 40.318 40.800 0.177 0.000 0.939 266 D HN 0.453 nan 8.370 nan 0.000 0.449 267 Y N 1.130 121.373 120.300 -0.095 0.000 2.269 267 Y HA -0.067 4.483 4.550 -0.000 0.000 0.294 267 Y C 2.312 178.106 175.900 -0.176 0.000 1.120 267 Y CA 1.409 59.449 58.100 -0.100 0.000 1.159 267 Y CB -0.380 38.044 38.460 -0.060 0.000 1.024 267 Y HN -0.144 nan 8.280 nan 0.000 0.532 268 T N 1.646 115.974 114.554 -0.376 0.000 2.770 268 T HA -0.146 4.204 4.350 -0.000 0.000 0.263 268 T C 1.900 176.269 174.700 -0.551 0.000 1.039 268 T CA 1.239 63.032 62.100 -0.511 0.000 1.142 268 T CB -0.835 67.839 68.868 -0.323 0.000 0.868 268 T HN 0.344 nan 8.240 nan 0.000 0.435 269 L N 2.813 123.617 121.223 -0.698 0.000 1.997 269 L HA -0.150 4.190 4.340 -0.000 0.000 0.227 269 L C -0.824 175.671 176.870 -0.626 0.000 1.087 269 L CA 2.195 56.563 54.840 -0.785 0.000 0.797 269 L CB -1.169 40.191 42.059 -1.165 0.000 0.902 269 L HN 0.193 nan 8.230 nan 0.000 0.441 270 P HA -0.085 nan 4.420 nan 0.000 0.237 270 P C 1.648 178.638 177.300 -0.517 0.000 1.178 270 P CA 1.282 63.909 63.100 -0.787 0.000 0.766 270 P CB 0.095 31.266 31.700 -0.882 0.000 0.876 271 L N -1.440 119.514 121.223 -0.449 0.000 2.269 271 L HA 0.139 4.479 4.340 -0.000 0.000 0.200 271 L C 2.142 178.834 176.870 -0.296 0.000 1.069 271 L CA 0.697 55.324 54.840 -0.356 0.000 0.804 271 L CB -0.299 41.508 42.059 -0.421 0.000 0.987 271 L HN -0.223 nan 8.230 nan 0.000 0.468 272 V N -0.716 119.009 119.914 -0.316 0.000 3.398 272 V HA 0.208 4.328 4.120 -0.000 0.000 0.298 272 V C 1.138 177.090 176.094 -0.236 0.000 1.496 272 V CA 0.221 62.373 62.300 -0.246 0.000 1.044 272 V CB 1.101 32.790 31.823 -0.223 0.000 0.880 272 V HN 0.240 nan 8.190 nan 0.000 0.443 273 L N -0.020 121.042 121.223 -0.268 0.000 2.766 273 L HA 0.398 4.738 4.340 -0.000 0.000 0.242 273 L C 0.285 177.041 176.870 -0.191 0.000 1.136 273 L CA 0.223 54.931 54.840 -0.219 0.000 0.933 273 L CB 0.496 42.441 42.059 -0.190 0.000 1.241 273 L HN 0.152 nan 8.230 nan 0.000 0.522 274 L N -0.738 120.362 121.223 -0.205 0.000 2.379 274 L HA 0.340 4.679 4.340 -0.000 0.000 0.269 274 L C -0.589 176.207 176.870 -0.123 0.000 1.084 274 L CA -0.642 54.141 54.840 -0.096 0.000 0.802 274 L CB 1.025 43.030 42.059 -0.089 0.000 1.175 274 L HN -0.095 nan 8.230 nan 0.000 0.448 275 Y N 1.523 121.891 120.300 0.113 0.000 2.320 275 Y HA 0.213 4.763 4.550 0.000 0.000 0.324 275 Y C -1.408 174.571 175.900 0.131 0.000 1.190 275 Y CA -1.695 56.484 58.100 0.132 0.000 1.215 275 Y CB 0.556 39.129 38.460 0.188 0.000 1.221 275 Y HN 0.415 nan 8.280 nan 0.000 0.486 276 P HA -0.253 nan 4.420 nan 0.000 0.218 276 P C 0.907 178.245 177.300 0.064 0.000 1.154 276 P CA 1.954 65.113 63.100 0.098 0.000 0.872 276 P CB -0.021 31.686 31.700 0.013 0.000 0.790 277 Y N -0.222 120.161 120.300 0.138 0.000 2.293 277 Y HA -0.114 4.436 4.550 -0.000 0.000 0.291 277 Y C 2.091 178.077 175.900 0.143 0.000 1.137 277 Y CA 1.155 59.324 58.100 0.115 0.000 1.202 277 Y CB -0.924 37.591 38.460 0.091 0.000 0.990 277 Y HN 0.083 nan 8.280 nan 0.000 0.537 278 E N -0.112 120.296 120.200 0.347 0.000 2.511 278 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 278 E C 1.771 178.516 176.600 0.242 0.000 1.066 278 E CA 0.020 56.605 56.400 0.309 0.000 0.871 278 E CB 0.053 29.977 29.700 0.373 0.000 0.863 278 E HN 0.492 nan 8.360 nan 0.000 0.520 279 Q N 0.086 119.993 119.800 0.179 0.000 2.046 279 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 279 Q C 2.250 178.352 176.000 0.170 0.000 0.975 279 Q CA 1.333 57.222 55.803 0.144 0.000 0.836 279 Q CB -0.353 28.430 28.738 0.075 0.000 0.896 279 Q HN 0.290 nan 8.270 nan 0.000 0.428 280 A N 1.000 123.902 122.820 0.136 0.000 1.972 280 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 280 A C 2.100 179.758 177.584 0.124 0.000 1.169 280 A CA 1.764 53.869 52.037 0.113 0.000 0.635 280 A CB -0.551 18.503 19.000 0.088 0.000 0.810 280 A HN 0.445 nan 8.150 nan 0.000 0.446 281 Q N -1.854 118.040 119.800 0.156 0.000 2.050 281 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 281 Q C 1.946 178.040 176.000 0.157 0.000 0.980 281 Q CA 2.010 57.899 55.803 0.143 0.000 0.840 281 Q CB -0.374 28.466 28.738 0.170 0.000 0.898 281 Q HN 0.745 nan 8.270 nan 0.000 0.424 282 Y N 1.121 121.492 120.300 0.118 0.000 2.097 282 Y HA -0.249 4.301 4.550 -0.000 0.000 0.282 282 Y C 2.054 177.999 175.900 0.075 0.000 1.152 282 Y CA 2.092 60.266 58.100 0.123 0.000 1.136 282 Y CB -0.066 38.453 38.460 0.098 0.000 0.975 282 Y HN -0.000 nan 8.280 nan 0.000 0.498 283 K N 0.172 120.641 120.400 0.116 0.000 2.034 283 K HA -0.260 4.060 4.320 -0.000 0.000 0.214 283 K C 2.151 178.715 176.600 -0.061 0.000 1.051 283 K CA 2.266 58.562 56.287 0.014 0.000 0.931 283 K CB -0.220 32.330 32.500 0.082 0.000 0.715 283 K HN 0.327 nan 8.250 nan 0.000 0.446 284 K N 0.334 120.723 120.400 -0.020 0.000 2.057 284 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 284 K C 2.111 178.673 176.600 -0.064 0.000 1.049 284 K CA 1.059 57.330 56.287 -0.027 0.000 0.931 284 K CB -0.072 32.429 32.500 0.001 0.000 0.714 284 K HN -0.041 nan 8.250 nan 0.000 0.440 285 V N 1.424 121.282 119.914 -0.092 0.000 2.307 285 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 285 V C 2.498 178.505 176.094 -0.145 0.000 1.045 285 V CA 2.399 64.631 62.300 -0.112 0.000 1.024 285 V CB -0.585 31.171 31.823 -0.111 0.000 0.651 285 V HN 0.569 nan 8.190 nan 0.000 0.449 286 T N -3.279 111.120 114.554 -0.258 0.000 2.995 286 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 286 T C 1.971 176.592 174.700 -0.132 0.000 1.091 286 T CA 1.431 63.391 62.100 -0.234 0.000 1.128 286 T CB -0.265 68.354 68.868 -0.415 0.000 0.891 286 T HN 0.363 nan 8.240 nan 0.000 0.492 287 S N 0.512 116.145 115.700 -0.111 0.000 2.402 287 S HA 0.090 4.560 4.470 -0.000 0.000 0.229 287 S C 1.193 175.767 174.600 -0.044 0.000 1.021 287 S CA 0.375 58.538 58.200 -0.061 0.000 0.974 287 S CB -0.381 62.792 63.200 -0.045 0.000 0.800 287 S HN 0.552 nan 8.310 nan 0.000 0.484 441 F N 1.948 121.880 119.950 -0.031 0.000 2.708 441 F HA 0.262 4.789 4.527 -0.000 0.000 0.300 441 F C -0.418 175.369 175.800 -0.022 0.000 1.118 441 F CA -0.227 57.759 58.000 -0.023 0.000 1.307 441 F CB 0.783 39.773 39.000 -0.017 0.000 0.986 441 F HN -0.167 nan 8.300 nan 0.000 0.522 442 D N 0.222 120.666 120.400 0.075 0.000 2.835 442 D HA -0.149 4.491 4.640 -0.000 0.000 0.230 442 D C 0.363 176.694 176.300 0.051 0.000 1.130 442 D CA 0.483 54.509 54.000 0.042 0.000 0.738 442 D CB -0.844 39.980 40.800 0.041 0.000 1.090 442 D HN 0.265 nan 8.370 nan 0.000 0.433 443 Q N -0.348 119.488 119.800 0.061 0.000 2.179 443 Q HA 0.511 4.851 4.340 -0.000 0.000 0.174 443 Q C -1.917 174.095 176.000 0.020 0.000 1.044 443 Q CA -0.903 54.931 55.803 0.052 0.000 1.105 443 Q CB -0.126 28.660 28.738 0.081 0.000 1.213 443 Q HN 0.148 nan 8.270 nan 0.000 0.574 444 P HA 0.272 nan 4.420 nan 0.000 0.287 444 P C -2.469 174.841 177.300 0.016 0.000 1.307 444 P CA -1.376 61.727 63.100 0.005 0.000 0.777 444 P CB 0.012 31.714 31.700 0.005 0.000 0.883 445 P HA 0.075 nan 4.420 nan 0.000 0.263 445 P C -2.431 174.928 177.300 0.097 0.000 1.175 445 P CA -0.582 62.528 63.100 0.016 0.000 0.761 445 P CB -0.902 30.803 31.700 0.009 0.000 0.794 446 P HA 0.180 nan 4.420 nan 0.000 0.275 446 P C -1.935 175.560 177.300 0.325 0.000 1.227 446 P CA -1.718 61.524 63.100 0.237 0.000 0.781 446 P CB -0.324 31.544 31.700 0.279 0.000 0.906 447 P HA -0.204 nan 4.420 nan 0.000 0.218 447 P C 1.271 178.928 177.300 0.595 0.000 1.150 447 P CA 1.721 65.086 63.100 0.442 0.000 0.841 447 P CB -0.238 31.552 31.700 0.151 0.000 0.784 448 S N -2.330 113.651 115.700 0.469 0.000 2.419 448 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 448 S C 1.369 175.991 174.600 0.036 0.000 1.016 448 S CA 1.134 59.471 58.200 0.228 0.000 0.974 448 S CB -0.944 62.303 63.200 0.079 0.000 0.786 448 S HN 0.294 nan 8.310 nan 0.000 0.492 449 Y N 0.040 120.435 120.300 0.158 0.000 2.466 449 Y HA 0.361 4.911 4.550 -0.000 0.000 0.272 449 Y C 1.533 177.476 175.900 0.072 0.000 1.169 449 Y CA 0.048 58.202 58.100 0.091 0.000 1.285 449 Y CB -0.020 38.480 38.460 0.066 0.000 1.078 449 Y HN 0.228 nan 8.280 nan 0.000 0.523 450 I N -2.784 117.929 120.570 0.238 0.000 3.565 450 I HA 0.003 4.173 4.170 -0.000 0.000 0.287 450 I C -0.152 175.926 176.117 -0.066 0.000 1.193 450 I CA -0.017 61.324 61.300 0.068 0.000 1.402 450 I CB 0.297 38.322 38.000 0.043 0.000 1.284 450 I HN -0.177 nan 8.210 nan 0.000 0.454 451 Y N 0.894 121.252 120.300 0.095 0.000 2.374 451 Y HA 0.588 5.138 4.550 0.000 0.000 0.322 451 Y C 0.908 176.810 175.900 0.004 0.000 1.275 451 Y CA -0.243 57.898 58.100 0.067 0.000 1.307 451 Y CB 0.742 39.307 38.460 0.175 0.000 1.282 451 Y HN -0.085 nan 8.280 nan 0.000 0.509 452 G N -0.471 108.447 108.800 0.196 0.000 3.252 452 G HA2 0.454 4.414 3.960 -0.000 0.000 0.181 452 G HA3 0.454 4.414 3.960 -0.000 0.000 0.181 452 G C 0.522 175.437 174.900 0.025 0.000 1.187 452 G CA -0.287 44.840 45.100 0.044 0.000 0.886 452 G HN 0.715 nan 8.290 nan 0.000 0.615 453 A N -1.003 121.758 122.820 -0.098 0.000 1.972 453 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 453 A C 2.282 179.931 177.584 0.109 0.000 1.169 453 A CA 2.269 54.180 52.037 -0.211 0.000 0.635 453 A CB -0.527 18.024 19.000 -0.749 0.000 0.810 453 A HN 0.493 nan 8.150 nan 0.000 0.446 454 Q N -0.594 119.329 119.800 0.206 0.000 2.061 454 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 454 Q C 1.840 177.958 176.000 0.198 0.000 0.984 454 Q CA 2.334 58.326 55.803 0.315 0.000 0.846 454 Q CB -0.479 28.358 28.738 0.165 0.000 0.902 454 Q HN 0.873 nan 8.270 nan 0.000 0.421 455 H N -0.998 118.252 119.070 0.301 0.000 2.448 455 H HA 0.025 4.581 4.556 -0.000 0.000 0.292 455 H C 1.580 177.108 175.328 0.334 0.000 1.035 455 H CA 0.684 56.938 56.048 0.342 0.000 1.349 455 H CB -0.108 29.915 29.762 0.435 0.000 1.425 455 H HN 0.101 nan 8.280 nan 0.000 0.539 456 L N 0.542 121.902 121.223 0.228 0.000 2.043 456 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 456 L C 2.005 179.092 176.870 0.363 0.000 1.075 456 L CA 1.378 56.276 54.840 0.097 0.000 0.752 456 L CB -0.720 41.335 42.059 -0.008 0.000 0.891 456 L HN 0.294 nan 8.230 nan 0.000 0.432 457 L N -0.435 121.015 121.223 0.378 0.000 2.093 457 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 457 L C 2.666 179.749 176.870 0.356 0.000 1.085 457 L CA 1.495 56.583 54.840 0.412 0.000 0.755 457 L CB -0.703 41.552 42.059 0.327 0.000 0.904 457 L HN 0.269 nan 8.230 nan 0.000 0.435 458 R N -0.661 119.996 120.500 0.260 0.000 2.103 458 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 458 R C 2.180 178.553 176.300 0.122 0.000 1.142 458 R CA 1.673 57.870 56.100 0.162 0.000 0.960 458 R CB -1.195 29.174 30.300 0.115 0.000 0.858 458 R HN 0.343 nan 8.270 nan 0.000 0.439 459 L N 0.691 121.996 121.223 0.136 0.000 2.081 459 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 459 L C 1.868 178.633 176.870 -0.175 0.000 1.080 459 L CA 1.684 56.504 54.840 -0.034 0.000 0.754 459 L CB -0.507 41.523 42.059 -0.047 0.000 0.893 459 L HN -0.007 nan 8.230 nan 0.000 0.433 460 F N -1.841 118.093 119.950 -0.026 0.000 2.546 460 F HA -0.118 4.409 4.527 0.000 0.000 0.298 460 F C 2.196 177.959 175.800 -0.061 0.000 1.120 460 F CA 0.855 58.806 58.000 -0.081 0.000 1.456 460 F CB -0.552 38.425 39.000 -0.038 0.000 1.088 460 F HN -0.077 nan 8.300 nan 0.000 0.572 461 V N -0.507 119.465 119.914 0.097 0.000 2.446 461 V HA -0.156 3.964 4.120 -0.000 0.000 0.244 461 V C 2.276 178.363 176.094 -0.012 0.000 1.039 461 V CA 1.427 63.753 62.300 0.043 0.000 1.045 461 V CB -0.246 31.600 31.823 0.039 0.000 0.681 461 V HN 0.152 nan 8.190 nan 0.000 0.459 462 K N -0.465 119.905 120.400 -0.050 0.000 2.305 462 K HA 0.102 4.422 4.320 -0.000 0.000 0.199 462 K C 1.978 178.524 176.600 -0.091 0.000 1.047 462 K CA 0.434 56.678 56.287 -0.072 0.000 0.976 462 K CB -0.239 32.204 32.500 -0.095 0.000 0.765 462 K HN 0.253 nan 8.250 nan 0.000 0.474 463 L N 2.137 123.272 121.223 -0.147 0.000 2.013 463 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 463 L C -0.929 175.879 176.870 -0.104 0.000 1.073 463 L CA 2.151 56.872 54.840 -0.198 0.000 0.753 463 L CB -1.090 40.720 42.059 -0.415 0.000 0.890 463 L HN 0.101 nan 8.230 nan 0.000 0.432 464 P HA -0.222 nan 4.420 nan 0.000 0.215 464 P C 1.346 178.647 177.300 0.002 0.000 1.157 464 P CA 1.636 64.726 63.100 -0.016 0.000 0.874 464 P CB -0.004 31.697 31.700 0.002 0.000 0.790 465 E N -0.232 119.965 120.200 -0.006 0.000 2.065 465 E HA -0.199 4.151 4.350 -0.000 0.000 0.201 465 E C 2.201 178.812 176.600 0.017 0.000 1.016 465 E CA 1.465 57.867 56.400 0.002 0.000 0.818 465 E CB -0.630 29.062 29.700 -0.014 0.000 0.749 465 E HN 0.260 nan 8.360 nan 0.000 0.453 466 I N 0.513 121.088 120.570 0.008 0.000 2.202 466 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 466 I C 2.297 178.470 176.117 0.094 0.000 1.091 466 I CA 0.952 62.274 61.300 0.037 0.000 1.368 466 I CB -0.279 37.729 38.000 0.013 0.000 1.058 466 I HN 0.111 nan 8.210 nan 0.000 0.410 467 L N 0.676 121.957 121.223 0.095 0.000 2.191 467 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 467 L C 2.629 179.628 176.870 0.215 0.000 1.103 467 L CA 1.201 56.154 54.840 0.188 0.000 0.769 467 L CB -0.962 41.118 42.059 0.034 0.000 0.908 467 L HN 0.320 nan 8.230 nan 0.000 0.438 468 G N 0.051 108.924 108.800 0.121 0.000 2.408 468 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.217 468 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.217 468 G C 1.695 176.660 174.900 0.108 0.000 1.150 468 G CA 0.390 45.555 45.100 0.107 0.000 0.776 468 G HN 0.314 nan 8.290 nan 0.000 0.542 469 K N -0.228 120.229 120.400 0.095 0.000 2.296 469 K HA 0.137 4.457 4.320 -0.000 0.000 0.200 469 K C 0.760 177.394 176.600 0.057 0.000 1.048 469 K CA 0.313 56.640 56.287 0.066 0.000 0.966 469 K CB -0.014 32.518 32.500 0.052 0.000 0.754 469 K HN 0.394 nan 8.250 nan 0.000 0.466 470 M N 1.308 120.961 119.600 0.088 0.000 2.113 470 M HA 0.161 4.641 4.480 -0.000 0.000 0.352 470 M C -0.324 175.976 176.300 -0.001 0.000 1.170 470 M CA -0.569 54.727 55.300 -0.007 0.000 1.053 470 M CB 1.519 34.080 32.600 -0.065 0.000 1.601 470 M HN -0.177 nan 8.290 nan 0.000 0.459 471 S N 2.752 118.417 115.700 -0.059 0.000 2.423 471 S HA 0.414 4.884 4.470 -0.000 0.000 0.302 471 S C -0.570 173.995 174.600 -0.057 0.000 1.143 471 S CA -0.612 57.590 58.200 0.003 0.000 1.080 471 S CB -0.679 62.523 63.200 0.004 0.000 1.081 471 S HN 0.476 nan 8.310 nan 0.000 0.522 472 F N 2.765 122.727 119.950 0.020 0.000 2.389 472 F HA 0.360 4.887 4.527 -0.000 0.000 0.337 472 F C 1.505 177.315 175.800 0.017 0.000 1.112 472 F CA -0.302 57.709 58.000 0.020 0.000 1.192 472 F CB 1.005 40.023 39.000 0.030 0.000 1.185 472 F HN 0.720 nan 8.300 nan 0.000 0.552 473 S N 1.827 117.638 115.700 0.185 0.000 2.585 473 S HA 0.108 4.578 4.470 -0.000 0.000 0.273 473 S C 0.997 175.677 174.600 0.133 0.000 1.339 473 S CA -0.811 57.461 58.200 0.119 0.000 1.028 473 S CB 1.048 64.293 63.200 0.075 0.000 0.906 473 S HN 0.651 nan 8.310 nan 0.000 0.528 474 E N 2.170 122.423 120.200 0.088 0.000 2.033 474 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 474 E C 1.903 178.541 176.600 0.063 0.000 1.011 474 E CA 1.649 58.091 56.400 0.070 0.000 0.815 474 E CB -0.380 29.350 29.700 0.050 0.000 0.755 474 E HN 0.745 nan 8.360 nan 0.000 0.451 475 K N 0.474 120.908 120.400 0.058 0.000 2.057 475 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 475 K C 1.983 178.617 176.600 0.056 0.000 1.049 475 K CA 1.003 57.319 56.287 0.049 0.000 0.931 475 K CB -0.154 32.372 32.500 0.042 0.000 0.714 475 K HN 0.150 nan 8.250 nan 0.000 0.440 476 N N 0.864 119.614 118.700 0.082 0.000 2.216 476 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 476 N C 1.864 177.416 175.510 0.070 0.000 1.017 476 N CA 0.597 53.707 53.050 0.100 0.000 0.861 476 N CB 0.003 38.588 38.487 0.163 0.000 0.986 476 N HN 0.038 nan 8.380 nan 0.000 0.428 477 L N 2.241 123.503 121.223 0.065 0.000 2.027 477 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 477 L C 2.097 178.922 176.870 -0.074 0.000 1.074 477 L CA 1.730 56.520 54.840 -0.083 0.000 0.745 477 L CB -0.405 41.629 42.059 -0.042 0.000 0.898 477 L HN -0.081 nan 8.230 nan 0.000 0.433 478 K N -0.587 119.807 120.400 -0.011 0.000 2.032 478 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 478 K C 2.062 178.661 176.600 -0.001 0.000 1.048 478 K CA 1.510 57.798 56.287 0.001 0.000 0.927 478 K CB -0.424 32.088 32.500 0.020 0.000 0.712 478 K HN 0.510 nan 8.250 nan 0.000 0.441 479 A N 1.171 123.998 122.820 0.012 0.000 1.933 479 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 479 A C 2.070 179.681 177.584 0.044 0.000 1.175 479 A CA 1.233 53.301 52.037 0.053 0.000 0.628 479 A CB -0.449 18.590 19.000 0.066 0.000 0.814 479 A HN 0.276 nan 8.150 nan 0.000 0.444 480 L N -0.401 120.758 121.223 -0.107 0.000 2.044 480 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 480 L C 2.283 178.846 176.870 -0.511 0.000 1.075 480 L CA 1.594 56.225 54.840 -0.347 0.000 0.747 480 L CB -0.412 41.407 42.059 -0.401 0.000 0.903 480 L HN 0.377 nan 8.230 nan 0.000 0.435 481 L N -0.479 120.612 121.223 -0.220 0.000 2.079 481 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 481 L C 2.608 179.508 176.870 0.051 0.000 1.081 481 L CA 1.483 56.331 54.840 0.013 0.000 0.752 481 L CB -0.692 41.413 42.059 0.077 0.000 0.896 481 L HN 0.249 nan 8.230 nan 0.000 0.433 482 K N -0.722 119.682 120.400 0.007 0.000 2.063 482 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 482 K C 2.023 178.626 176.600 0.005 0.000 1.048 482 K CA 1.671 57.967 56.287 0.016 0.000 0.928 482 K CB -0.316 32.176 32.500 -0.014 0.000 0.713 482 K HN 0.376 nan 8.250 nan 0.000 0.442 483 H N -0.919 118.107 119.070 -0.074 0.000 2.491 483 H HA -0.056 4.500 4.556 -0.000 0.000 0.290 483 H C 1.529 176.887 175.328 0.049 0.000 1.050 483 H CA 1.214 57.238 56.048 -0.041 0.000 1.309 483 H CB 0.097 29.736 29.762 -0.205 0.000 1.392 483 H HN 0.097 nan 8.280 nan 0.000 0.554 484 F N 0.343 120.440 119.950 0.246 0.000 2.163 484 F HA -0.078 4.449 4.527 -0.000 0.000 0.297 484 F C 1.939 177.863 175.800 0.207 0.000 1.094 484 F CA 0.786 58.955 58.000 0.281 0.000 1.290 484 F CB -0.636 38.559 39.000 0.324 0.000 1.017 484 F HN 0.100 nan 8.300 nan 0.000 0.483 485 D N 0.444 121.040 120.400 0.326 0.000 2.104 485 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 485 D C 2.493 178.908 176.300 0.192 0.000 0.994 485 D CA 1.205 55.323 54.000 0.197 0.000 0.830 485 D CB -0.559 40.324 40.800 0.138 0.000 0.959 485 D HN 0.151 nan 8.370 nan 0.000 0.452 486 L N -0.494 120.869 121.223 0.232 0.000 2.012 486 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 486 L C 2.288 179.397 176.870 0.398 0.000 1.073 486 L CA 0.921 55.949 54.840 0.314 0.000 0.748 486 L CB -0.449 41.836 42.059 0.378 0.000 0.891 486 L HN 0.049 nan 8.230 nan 0.000 0.431 487 F N 0.542 120.566 119.950 0.123 0.000 2.171 487 F HA -0.193 4.334 4.527 -0.000 0.000 0.300 487 F C 2.190 177.988 175.800 -0.004 0.000 1.090 487 F CA 1.407 59.306 58.000 -0.168 0.000 1.293 487 F CB -0.134 38.667 39.000 -0.331 0.000 1.013 487 F HN -0.122 nan 8.300 nan 0.000 0.486 488 L N -0.240 120.959 121.223 -0.041 0.000 2.093 488 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 488 L C 2.702 179.520 176.870 -0.087 0.000 1.085 488 L CA 0.788 55.501 54.840 -0.212 0.000 0.755 488 L CB -0.566 41.385 42.059 -0.179 0.000 0.904 488 L HN -0.013 nan 8.230 nan 0.000 0.435 489 R N -0.350 120.178 120.500 0.048 0.000 2.083 489 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 489 R C 2.247 178.632 176.300 0.142 0.000 1.137 489 R CA 1.731 57.885 56.100 0.090 0.000 0.951 489 R CB -1.029 29.359 30.300 0.147 0.000 0.851 489 R HN 0.289 nan 8.270 nan 0.000 0.434 490 F N 1.372 121.374 119.950 0.088 0.000 2.134 490 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 490 F C 2.030 177.938 175.800 0.181 0.000 1.097 490 F CA 1.096 59.223 58.000 0.212 0.000 1.264 490 F CB -0.285 38.919 39.000 0.341 0.000 1.001 490 F HN -0.105 nan 8.300 nan 0.000 0.479 491 L N 0.421 121.531 121.223 -0.188 0.000 2.093 491 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 491 L C 2.557 179.456 176.870 0.048 0.000 1.085 491 L CA 1.821 56.528 54.840 -0.221 0.000 0.755 491 L CB -1.409 40.415 42.059 -0.391 0.000 0.904 491 L HN 0.251 nan 8.230 nan 0.000 0.435 492 A N -1.347 121.466 122.820 -0.012 0.000 1.897 492 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 492 A C 2.294 179.864 177.584 -0.023 0.000 1.181 492 A CA 1.333 53.367 52.037 -0.005 0.000 0.620 492 A CB -0.521 18.442 19.000 -0.062 0.000 0.821 492 A HN 0.469 nan 8.150 nan 0.000 0.443 493 E N -1.525 118.615 120.200 -0.100 0.000 2.153 493 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 493 E C 0.124 176.395 176.600 -0.547 0.000 0.988 493 E CA 1.092 57.301 56.400 -0.318 0.000 0.811 493 E CB -0.094 29.381 29.700 -0.374 0.000 0.746 493 E HN 0.766 nan 8.360 nan 0.000 0.466 494 Y N -0.758 119.461 120.300 -0.135 0.000 2.734 494 Y HA 0.113 4.662 4.550 -0.000 0.000 0.278 494 Y C 1.307 177.154 175.900 -0.089 0.000 1.108 494 Y CA -0.345 57.615 58.100 -0.234 0.000 1.211 494 Y CB -0.033 38.085 38.460 -0.569 0.000 1.182 494 Y HN 0.185 nan 8.280 nan 0.000 0.547 495 H N 0.451 119.585 119.070 0.107 0.000 2.387 495 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 495 H C 0.680 176.178 175.328 0.284 0.000 1.099 495 H CA 2.223 58.450 56.048 0.299 0.000 1.315 495 H CB 0.276 30.111 29.762 0.121 0.000 1.380 495 H HN 0.331 nan 8.280 nan 0.000 0.513 496 D N 0.546 120.874 120.400 -0.120 0.000 2.144 496 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 496 D C 1.869 178.080 176.300 -0.149 0.000 0.984 496 D CA 1.114 55.005 54.000 -0.181 0.000 0.834 496 D CB -0.238 40.534 40.800 -0.048 0.000 0.955 496 D HN 0.523 nan 8.370 nan 0.000 0.465 497 D N -0.568 119.724 120.400 -0.180 0.000 2.120 497 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 497 D C 1.897 178.026 176.300 -0.286 0.000 0.972 497 D CA 0.495 54.333 54.000 -0.269 0.000 0.837 497 D CB -0.290 40.267 40.800 -0.406 0.000 0.989 497 D HN 0.211 nan 8.370 nan 0.000 0.469 498 F N -0.011 119.823 119.950 -0.193 0.000 2.325 498 F HA 0.036 4.563 4.527 0.000 0.000 0.299 498 F C 0.953 176.362 175.800 -0.652 0.000 1.090 498 F CA 0.445 58.181 58.000 -0.440 0.000 1.392 498 F CB -0.283 38.357 39.000 -0.600 0.000 1.053 498 F HN -0.174 nan 8.300 nan 0.000 0.521 499 F N 1.575 121.530 119.950 0.009 0.000 2.449 499 F HA 0.354 4.881 4.527 -0.000 0.000 0.329 499 F C -2.310 173.457 175.800 -0.055 0.000 1.245 499 F CA -2.719 55.272 58.000 -0.015 0.000 1.193 499 F CB -0.314 38.666 39.000 -0.034 0.000 1.425 499 F HN -0.259 nan 8.300 nan 0.000 0.544 500 P HA 0.129 nan 4.420 nan 0.000 0.279 500 P C 0.449 177.827 177.300 0.131 0.000 1.239 500 P CA -0.157 62.982 63.100 0.065 0.000 0.789 500 P CB 1.413 33.123 31.700 0.017 0.000 0.933 501 E N 1.141 121.411 120.200 0.117 0.000 2.153 501 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 501 E C 1.628 178.288 176.600 0.101 0.000 0.988 501 E CA 1.550 58.017 56.400 0.112 0.000 0.811 501 E CB -0.494 29.260 29.700 0.091 0.000 0.746 501 E HN 0.581 nan 8.360 nan 0.000 0.466 502 S N 0.786 116.525 115.700 0.065 0.000 2.595 502 S HA 0.063 4.533 4.470 -0.000 0.000 0.235 502 S C 1.986 176.597 174.600 0.018 0.000 0.974 502 S CA 0.630 58.853 58.200 0.039 0.000 0.942 502 S CB -0.088 63.125 63.200 0.021 0.000 0.766 502 S HN 0.259 nan 8.310 nan 0.000 0.536 503 A N -0.029 122.800 122.820 0.015 0.000 2.121 503 A HA 0.210 4.530 4.320 -0.000 0.000 0.218 503 A C 0.411 177.834 177.584 -0.268 0.000 1.154 503 A CA 0.416 52.376 52.037 -0.128 0.000 0.679 503 A CB -0.482 18.407 19.000 -0.184 0.000 0.795 503 A HN 0.608 nan 8.150 nan 0.000 0.458 504 Y N -1.854 118.375 120.300 -0.117 0.000 2.376 504 Y HA 0.550 5.100 4.550 -0.000 0.000 0.325 504 Y C 0.225 176.080 175.900 -0.075 0.000 1.199 504 Y CA -0.719 57.302 58.100 -0.131 0.000 1.206 504 Y CB 1.339 39.600 38.460 -0.330 0.000 1.229 504 Y HN -0.104 nan 8.280 nan 0.000 0.480 505 V N 0.714 120.691 119.914 0.105 0.000 3.007 505 V HA 0.576 4.696 4.120 -0.000 0.000 0.311 505 V C 0.156 176.292 176.094 0.070 0.000 1.120 505 V CA -0.565 61.772 62.300 0.061 0.000 0.980 505 V CB 1.919 33.759 31.823 0.028 0.000 1.033 505 V HN 0.908 nan 8.190 nan 0.000 0.429 506 A N 2.221 125.072 122.820 0.051 0.000 2.140 506 A HA 0.756 5.076 4.320 -0.000 0.000 0.209 506 A C 1.140 178.749 177.584 0.042 0.000 1.181 506 A CA 0.890 52.955 52.037 0.047 0.000 0.824 506 A CB -0.232 18.791 19.000 0.039 0.000 0.879 506 A HN 2.261 nan 8.150 nan 0.000 0.480 507 A N 0.000 122.842 122.820 0.037 0.000 2.254 507 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 507 A CA 0.000 52.057 52.037 0.034 0.000 0.836 507 A CB 0.000 19.025 19.000 0.041 0.000 0.831 507 A HN 0.000 nan 8.150 nan 0.000 0.486