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 1xqs_1_D DATA FIRST_RESID 192 DATA SEQUENCE ERNVLIFDLG GGTFDVSILT IDDGIFEVKA TAGDTHLGGE DFDNRLVNHF DATA SEQUENCE VEEFKRKHKK DISQNKRAVR RLRTACERAK RTLSSSTQAS LEIDSLFEGI DATA SEQUENCE DFYTSITRAR FEELCSDLFR STLEPVEKAL RDAKLDKAQI HDLVLVGGST DATA SEQUENCE RIPKVQKLLQ DFFNG 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 192 E HA 0.000 nan 4.350 nan 0.000 0.291 192 E C 0.000 176.440 176.600 -0.267 0.000 1.382 192 E CA 0.000 56.322 56.400 -0.131 0.000 0.976 192 E CB 0.000 29.664 29.700 -0.059 0.000 0.812 193 R N 3.673 124.022 120.500 -0.252 0.000 2.603 193 R HA 0.448 4.788 4.340 -0.001 0.000 0.280 193 R C -1.488 174.774 176.300 -0.064 0.000 1.185 193 R CA -0.622 55.251 56.100 -0.380 0.000 1.039 193 R CB 0.673 30.778 30.300 -0.326 0.000 1.247 193 R HN 0.464 nan 8.270 nan 0.000 0.413 194 N N 3.659 122.511 118.700 0.253 0.000 2.426 194 N HA 0.249 4.989 4.740 -0.001 0.000 0.257 194 N C -0.872 174.761 175.510 0.206 0.000 1.002 194 N CA -0.379 52.815 53.050 0.241 0.000 0.942 194 N CB 2.186 40.829 38.487 0.261 0.000 1.112 194 N HN 0.226 nan 8.380 nan 0.000 0.499 195 V N 2.884 122.874 119.914 0.128 0.000 2.398 195 V HA 0.359 4.478 4.120 -0.001 0.000 0.286 195 V C 0.269 176.429 176.094 0.110 0.000 1.026 195 V CA -0.873 61.495 62.300 0.113 0.000 0.868 195 V CB 1.902 33.785 31.823 0.099 0.000 0.982 195 V HN 0.500 nan 8.190 nan 0.000 0.443 196 L N 6.598 127.885 121.223 0.108 0.000 2.280 196 L HA 0.614 4.954 4.340 -0.001 0.000 0.287 196 L C -0.677 176.260 176.870 0.112 0.000 1.023 196 L CA -0.306 54.608 54.840 0.123 0.000 0.819 196 L CB 0.837 42.994 42.059 0.164 0.000 1.212 196 L HN 0.552 nan 8.230 nan 0.000 0.420 197 I N 4.471 125.105 120.570 0.106 0.000 2.385 197 I HA 0.254 4.423 4.170 -0.001 0.000 0.294 197 I C -0.917 175.292 176.117 0.153 0.000 0.988 197 I CA -0.323 61.041 61.300 0.107 0.000 1.265 197 I CB 1.591 39.625 38.000 0.056 0.000 1.388 197 I HN 0.502 nan 8.210 nan 0.000 0.480 198 F N 5.328 125.277 119.950 -0.003 0.000 2.382 198 F HA 0.321 4.848 4.527 -0.000 0.000 0.361 198 F C -0.421 175.403 175.800 0.040 0.000 1.109 198 F CA -0.586 57.434 58.000 0.034 0.000 1.031 198 F CB 0.765 39.823 39.000 0.095 0.000 1.234 198 F HN 0.325 nan 8.300 nan 0.000 0.445 199 D N 6.406 126.707 120.400 -0.165 0.000 2.461 199 D HA 0.241 4.881 4.640 -0.001 0.000 0.240 199 D C -1.650 174.628 176.300 -0.036 0.000 1.094 199 D CA -0.307 53.651 54.000 -0.070 0.000 0.868 199 D CB 1.264 41.999 40.800 -0.109 0.000 1.062 199 D HN 0.436 nan 8.370 nan 0.000 0.530 200 L N 4.563 125.885 121.223 0.165 0.000 2.324 200 L HA 0.668 5.007 4.340 -0.001 0.000 0.274 200 L C 0.376 177.332 176.870 0.143 0.000 1.012 200 L CA -0.257 54.737 54.840 0.257 0.000 0.859 200 L CB 1.234 43.488 42.059 0.325 0.000 1.224 200 L HN 0.389 nan 8.230 nan 0.000 0.429 201 G N 2.298 111.145 108.800 0.078 0.000 2.773 201 G HA2 0.412 4.372 3.960 -0.001 0.000 0.186 201 G HA3 0.412 4.372 3.960 -0.001 0.000 0.186 201 G C 0.667 175.581 174.900 0.023 0.000 1.411 201 G CA -0.029 45.099 45.100 0.046 0.000 1.054 201 G HN 0.666 nan 8.290 nan 0.000 0.579 202 G N -1.319 107.483 108.800 0.004 0.000 2.551 202 G HA2 0.326 4.286 3.960 -0.001 0.000 0.216 202 G HA3 0.326 4.286 3.960 -0.001 0.000 0.216 202 G C 1.128 175.994 174.900 -0.056 0.000 1.137 202 G CA 1.431 46.522 45.100 -0.015 0.000 0.798 202 G HN 1.043 nan 8.290 nan 0.000 0.536 203 G N -0.814 107.951 108.800 -0.058 0.000 2.663 203 G HA2 0.349 4.309 3.960 -0.001 0.000 0.200 203 G HA3 0.349 4.309 3.960 -0.001 0.000 0.200 203 G C 0.375 175.224 174.900 -0.085 0.000 1.114 203 G CA 0.895 45.946 45.100 -0.083 0.000 0.861 203 G HN 0.634 nan 8.290 nan 0.000 0.702 204 T N -1.745 112.777 114.554 -0.053 0.000 2.893 204 T HA 0.642 4.992 4.350 -0.001 0.000 0.293 204 T C -1.597 173.121 174.700 0.030 0.000 1.027 204 T CA -0.836 61.246 62.100 -0.030 0.000 0.988 204 T CB 2.497 71.330 68.868 -0.058 0.000 1.043 204 T HN 0.150 nan 8.240 nan 0.000 0.461 205 F N 2.173 122.048 119.950 -0.124 0.000 2.402 205 F HA 0.576 5.103 4.527 -0.001 0.000 0.355 205 F C -1.017 174.680 175.800 -0.171 0.000 1.123 205 F CA -1.088 56.813 58.000 -0.164 0.000 1.021 205 F CB 1.012 39.908 39.000 -0.174 0.000 1.160 205 F HN 0.628 nan 8.300 nan 0.000 0.451 206 D N 5.500 125.414 120.400 -0.810 0.000 2.505 206 D HA 0.361 5.001 4.640 -0.001 0.000 0.249 206 D C -1.370 174.395 176.300 -0.892 0.000 1.082 206 D CA -0.251 53.306 54.000 -0.738 0.000 0.839 206 D CB 2.947 43.541 40.800 -0.343 0.000 1.317 206 D HN 0.429 nan 8.370 nan 0.000 0.497 207 V N 1.689 121.146 119.914 -0.762 0.000 2.487 207 V HA 0.558 4.678 4.120 -0.001 0.000 0.298 207 V C -1.032 174.945 176.094 -0.194 0.000 1.028 207 V CA -0.109 61.909 62.300 -0.469 0.000 0.860 207 V CB 1.747 33.326 31.823 -0.406 0.000 0.991 207 V HN 0.472 nan 8.190 nan 0.000 0.427 208 S N 6.324 121.973 115.700 -0.086 0.000 2.538 208 S HA 0.688 5.158 4.470 -0.001 0.000 0.288 208 S C -0.884 173.737 174.600 0.034 0.000 1.108 208 S CA -0.639 57.544 58.200 -0.027 0.000 0.971 208 S CB 1.395 64.573 63.200 -0.036 0.000 1.041 208 S HN 0.692 nan 8.310 nan 0.000 0.483 209 I N 4.830 125.430 120.570 0.050 0.000 2.312 209 I HA 0.425 4.595 4.170 -0.001 0.000 0.290 209 I C -0.368 175.788 176.117 0.066 0.000 1.008 209 I CA -0.510 60.837 61.300 0.077 0.000 1.226 209 I CB 1.210 39.262 38.000 0.087 0.000 1.371 209 I HN 0.488 nan 8.210 nan 0.000 0.468 210 L N 6.369 127.637 121.223 0.076 0.000 2.346 210 L HA 0.626 4.966 4.340 -0.001 0.000 0.276 210 L C -0.648 176.261 176.870 0.066 0.000 1.006 210 L CA 0.044 54.930 54.840 0.075 0.000 0.817 210 L CB 2.021 44.138 42.059 0.096 0.000 1.272 210 L HN 0.421 nan 8.230 nan 0.000 0.421 211 T N 6.234 120.812 114.554 0.039 0.000 2.786 211 T HA 0.468 4.817 4.350 -0.001 0.000 0.283 211 T C -0.760 173.887 174.700 -0.088 0.000 0.992 211 T CA -0.237 61.861 62.100 -0.005 0.000 0.954 211 T CB 1.172 70.043 68.868 0.004 0.000 0.934 211 T HN 0.477 nan 8.240 nan 0.000 0.440 212 I N 4.239 124.693 120.570 -0.193 0.000 2.382 212 I HA 0.530 4.700 4.170 -0.001 0.000 0.286 212 I C -1.272 174.632 176.117 -0.354 0.000 1.002 212 I CA -0.408 60.623 61.300 -0.448 0.000 1.135 212 I CB 0.990 38.476 38.000 -0.857 0.000 1.288 212 I HN 0.628 nan 8.210 nan 0.000 0.448 213 D N 5.912 126.137 120.400 -0.292 0.000 2.753 213 D HA 0.184 4.824 4.640 -0.001 0.000 0.224 213 D C -0.243 175.969 176.300 -0.147 0.000 1.213 213 D CA -0.057 53.828 54.000 -0.191 0.000 0.833 213 D CB 2.084 42.811 40.800 -0.122 0.000 1.607 213 D HN 0.585 nan 8.370 nan 0.000 0.463 214 D N 1.765 122.099 120.400 -0.110 0.000 2.882 214 D HA -0.180 4.459 4.640 -0.001 0.000 0.229 214 D C 0.914 177.182 176.300 -0.052 0.000 1.167 214 D CA 2.160 56.120 54.000 -0.066 0.000 0.759 214 D CB -1.145 39.629 40.800 -0.044 0.000 1.088 214 D HN 0.914 nan 8.370 nan 0.000 0.425 215 G N -0.920 107.827 108.800 -0.089 0.000 2.136 215 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.242 215 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.242 215 G C 0.352 175.279 174.900 0.044 0.000 0.989 215 G CA 0.227 45.320 45.100 -0.012 0.000 0.682 215 G HN 0.541 nan 8.290 nan 0.000 0.522 216 I N 0.759 121.292 120.570 -0.061 0.000 2.390 216 I HA 0.416 4.586 4.170 -0.001 0.000 0.283 216 I C -0.299 175.796 176.117 -0.037 0.000 1.016 216 I CA -0.956 60.365 61.300 0.035 0.000 1.151 216 I CB 0.790 38.799 38.000 0.016 0.000 1.293 216 I HN -0.086 nan 8.210 nan 0.000 0.458 217 F N 4.676 124.626 119.950 -0.000 0.000 2.445 217 F HA 0.367 4.894 4.527 -0.000 0.000 0.359 217 F C 0.624 176.426 175.800 0.003 0.000 1.101 217 F CA -0.371 57.630 58.000 0.002 0.000 1.177 217 F CB 0.634 39.635 39.000 0.002 0.000 1.110 217 F HN 0.442 nan 8.300 nan 0.000 0.522 218 E N 2.424 122.698 120.200 0.124 0.000 2.263 218 E HA 0.428 4.778 4.350 -0.001 0.000 0.268 218 E C -1.621 175.019 176.600 0.066 0.000 0.884 218 E CA -0.709 55.741 56.400 0.083 0.000 0.766 218 E CB 1.766 31.493 29.700 0.045 0.000 1.196 218 E HN 0.359 nan 8.360 nan 0.000 0.416 219 V N 6.341 126.291 119.914 0.060 0.000 2.403 219 V HA 0.035 4.154 4.120 -0.001 0.000 0.265 219 V C 1.016 177.131 176.094 0.034 0.000 1.034 219 V CA 0.061 62.389 62.300 0.046 0.000 1.036 219 V CB 0.423 32.266 31.823 0.033 0.000 1.032 219 V HN 0.641 nan 8.190 nan 0.000 0.478 220 K N 3.224 123.646 120.400 0.036 0.000 2.361 220 K HA 0.429 4.748 4.320 -0.001 0.000 0.196 220 K C 0.531 177.147 176.600 0.027 0.000 1.039 220 K CA 0.708 57.013 56.287 0.030 0.000 1.001 220 K CB 0.710 33.230 32.500 0.034 0.000 0.795 220 K HN 0.736 nan 8.250 nan 0.000 0.495 221 A N 0.408 123.244 122.820 0.026 0.000 2.594 221 A HA 0.584 4.904 4.320 -0.001 0.000 0.296 221 A C -1.183 176.405 177.584 0.007 0.000 1.061 221 A CA -0.563 51.485 52.037 0.019 0.000 0.689 221 A CB 1.399 20.416 19.000 0.029 0.000 1.280 221 A HN -0.011 nan 8.150 nan 0.000 0.406 222 T N 0.485 115.034 114.554 -0.008 0.000 2.971 222 T HA 0.808 5.158 4.350 -0.001 0.000 0.304 222 T C -0.177 174.497 174.700 -0.044 0.000 1.038 222 T CA 0.284 62.364 62.100 -0.034 0.000 1.007 222 T CB 1.629 70.474 68.868 -0.038 0.000 1.055 222 T HN 1.977 nan 8.240 nan 0.000 0.451 223 A N 1.479 124.251 122.820 -0.079 0.000 2.524 223 A HA 1.118 5.437 4.320 -0.001 0.000 0.289 223 A C 0.031 177.525 177.584 -0.149 0.000 1.248 223 A CA -0.214 51.777 52.037 -0.077 0.000 0.712 223 A CB 1.510 20.487 19.000 -0.039 0.000 1.312 223 A HN 1.606 nan 8.150 nan 0.000 0.441 224 G N -1.090 107.648 108.800 -0.103 0.000 2.345 224 G HA2 0.485 4.444 3.960 -0.001 0.000 0.285 224 G HA3 0.485 4.444 3.960 -0.001 0.000 0.285 224 G C -2.475 172.442 174.900 0.029 0.000 1.297 224 G CA 0.269 45.290 45.100 -0.131 0.000 0.875 224 G HN 1.174 nan 8.290 nan 0.000 0.506 225 D N -1.271 119.177 120.400 0.080 0.000 2.966 225 D HA 0.523 5.163 4.640 -0.001 0.000 0.222 225 D C 1.127 177.487 176.300 0.101 0.000 1.292 225 D CA 0.438 54.516 54.000 0.131 0.000 0.907 225 D CB 1.785 42.702 40.800 0.195 0.000 1.621 225 D HN 0.690 nan 8.370 nan 0.000 0.557 226 T N 0.830 115.445 114.554 0.101 0.000 3.081 226 T HA 0.020 4.369 4.350 -0.001 0.000 0.255 226 T C 0.436 175.065 174.700 -0.118 0.000 1.113 226 T CA 0.808 62.907 62.100 -0.002 0.000 1.082 226 T CB -0.201 68.650 68.868 -0.029 0.000 0.939 226 T HN 0.374 nan 8.240 nan 0.000 0.506 227 H N 0.490 119.556 119.070 -0.006 0.000 2.507 227 H HA 0.621 5.177 4.556 -0.001 0.000 0.281 227 H C -0.596 174.708 175.328 -0.041 0.000 1.160 227 H CA -0.463 55.571 56.048 -0.023 0.000 0.981 227 H CB 0.034 29.785 29.762 -0.018 0.000 1.665 227 H HN 0.267 nan 8.280 nan 0.000 0.554 228 L N 0.430 121.664 121.223 0.018 0.000 2.464 228 L HA 0.718 5.057 4.340 -0.001 0.000 0.266 228 L C -0.302 176.489 176.870 -0.132 0.000 0.965 228 L CA -0.383 54.422 54.840 -0.059 0.000 0.833 228 L CB 1.967 44.026 42.059 0.001 0.000 1.296 228 L HN 0.580 nan 8.230 nan 0.000 0.405 229 G N 1.412 109.994 108.800 -0.364 0.000 2.321 229 G HA2 0.291 4.250 3.960 -0.001 0.000 0.296 229 G HA3 0.291 4.250 3.960 -0.001 0.000 0.296 229 G C 0.261 174.721 174.900 -0.734 0.000 1.287 229 G CA -0.010 44.862 45.100 -0.380 0.000 0.846 229 G HN 0.734 nan 8.290 nan 0.000 0.508 230 G N -0.366 108.230 108.800 -0.340 0.000 2.433 230 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.216 230 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.216 230 G C 1.393 176.228 174.900 -0.108 0.000 1.186 230 G CA 1.986 47.005 45.100 -0.136 0.000 0.779 230 G HN 0.881 nan 8.290 nan 0.000 0.543 231 E N 1.281 121.427 120.200 -0.090 0.000 2.136 231 E HA -0.209 4.140 4.350 -0.001 0.000 0.202 231 E C 1.891 178.459 176.600 -0.054 0.000 1.019 231 E CA 2.127 58.500 56.400 -0.044 0.000 0.819 231 E CB -0.572 29.096 29.700 -0.054 0.000 0.739 231 E HN 0.521 nan 8.360 nan 0.000 0.458 232 D N -1.263 119.039 120.400 -0.162 0.000 2.178 232 D HA -0.110 4.529 4.640 -0.001 0.000 0.202 232 D C 1.414 177.707 176.300 -0.013 0.000 0.974 232 D CA 1.094 55.016 54.000 -0.131 0.000 0.841 232 D CB -0.139 40.538 40.800 -0.205 0.000 0.953 232 D HN 0.219 nan 8.370 nan 0.000 0.478 233 F N 1.292 121.300 119.950 0.098 0.000 2.084 233 F HA -0.072 4.454 4.527 -0.000 0.000 0.296 233 F C 2.112 178.009 175.800 0.161 0.000 1.111 233 F CA 0.700 58.788 58.000 0.146 0.000 1.224 233 F CB -1.009 38.170 39.000 0.299 0.000 0.991 233 F HN -0.125 nan 8.300 nan 0.000 0.471 234 D N 0.093 120.684 120.400 0.319 0.000 2.149 234 D HA -0.222 4.417 4.640 -0.001 0.000 0.194 234 D C 1.872 178.241 176.300 0.116 0.000 1.001 234 D CA 1.437 55.547 54.000 0.183 0.000 0.849 234 D CB -0.669 40.202 40.800 0.117 0.000 0.939 234 D HN 0.212 nan 8.370 nan 0.000 0.449 235 N N -0.126 118.628 118.700 0.091 0.000 2.244 235 N HA -0.049 4.691 4.740 -0.001 0.000 0.183 235 N C 1.603 177.139 175.510 0.043 0.000 1.016 235 N CA 0.485 53.566 53.050 0.051 0.000 0.866 235 N CB 0.176 38.681 38.487 0.030 0.000 0.980 235 N HN 0.029 nan 8.380 nan 0.000 0.430 236 R N 0.077 120.614 120.500 0.062 0.000 2.115 236 R HA 0.012 4.352 4.340 -0.001 0.000 0.230 236 R C 1.702 177.998 176.300 -0.007 0.000 1.111 236 R CA 0.592 56.706 56.100 0.023 0.000 0.976 236 R CB -0.449 29.854 30.300 0.004 0.000 0.870 236 R HN 0.364 nan 8.270 nan 0.000 0.445 237 L N 0.192 121.412 121.223 -0.005 0.000 2.313 237 L HA -0.057 4.282 4.340 -0.001 0.000 0.214 237 L C 2.136 178.890 176.870 -0.192 0.000 1.119 237 L CA 0.412 55.153 54.840 -0.166 0.000 0.809 237 L CB -0.006 41.976 42.059 -0.129 0.000 0.933 237 L HN -0.065 nan 8.230 nan 0.000 0.449 238 V N -0.423 119.474 119.914 -0.027 0.000 2.535 238 V HA -0.160 3.959 4.120 -0.001 0.000 0.246 238 V C 1.878 177.992 176.094 0.034 0.000 1.045 238 V CA 1.491 63.809 62.300 0.031 0.000 1.058 238 V CB -0.487 31.356 31.823 0.033 0.000 0.689 238 V HN 0.476 nan 8.190 nan 0.000 0.461 239 N N -0.252 118.462 118.700 0.023 0.000 2.080 239 N HA -0.226 4.514 4.740 -0.001 0.000 0.189 239 N C 1.934 177.485 175.510 0.068 0.000 1.036 239 N CA 1.421 54.491 53.050 0.034 0.000 0.846 239 N CB -0.253 38.251 38.487 0.028 0.000 1.015 239 N HN 0.552 nan 8.380 nan 0.000 0.423 240 H N 0.485 119.520 119.070 -0.058 0.000 2.292 240 H HA -0.187 4.368 4.556 -0.001 0.000 0.292 240 H C 1.503 176.912 175.328 0.136 0.000 1.100 240 H CA 2.004 58.026 56.048 -0.044 0.000 1.238 240 H CB -0.297 29.338 29.762 -0.212 0.000 1.355 240 H HN 0.179 nan 8.280 nan 0.000 0.484 241 F N -0.598 119.388 119.950 0.060 0.000 2.206 241 F HA -0.073 4.454 4.527 -0.001 0.000 0.298 241 F C 2.744 178.539 175.800 -0.010 0.000 1.090 241 F CA 0.805 58.840 58.000 0.058 0.000 1.323 241 F CB -1.049 38.090 39.000 0.232 0.000 1.028 241 F HN 0.084 nan 8.300 nan 0.000 0.492 242 V N 0.105 120.097 119.914 0.130 0.000 2.287 242 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 242 V C 2.488 178.618 176.094 0.060 0.000 1.053 242 V CA 2.191 64.494 62.300 0.005 0.000 1.027 242 V CB -0.583 31.218 31.823 -0.038 0.000 0.646 242 V HN 0.197 nan 8.190 nan 0.000 0.447 243 E N 0.585 120.816 120.200 0.052 0.000 2.085 243 E HA -0.270 4.079 4.350 -0.001 0.000 0.194 243 E C 2.203 178.831 176.600 0.047 0.000 0.994 243 E CA 2.009 58.432 56.400 0.039 0.000 0.801 243 E CB -0.346 29.371 29.700 0.029 0.000 0.743 243 E HN 0.662 nan 8.360 nan 0.000 0.453 244 E N -1.314 118.921 120.200 0.059 0.000 2.110 244 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 244 E C 1.860 178.524 176.600 0.107 0.000 0.988 244 E CA 0.949 57.391 56.400 0.070 0.000 0.804 244 E CB -0.300 29.477 29.700 0.127 0.000 0.745 244 E HN 0.364 nan 8.360 nan 0.000 0.458 245 F N 1.746 121.681 119.950 -0.024 0.000 2.134 245 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 245 F C 2.112 177.894 175.800 -0.030 0.000 1.097 245 F CA 1.530 59.498 58.000 -0.053 0.000 1.264 245 F CB 0.031 38.908 39.000 -0.206 0.000 1.001 245 F HN -0.119 nan 8.300 nan 0.000 0.479 246 K N -0.304 120.167 120.400 0.118 0.000 2.063 246 K HA -0.252 4.067 4.320 -0.001 0.000 0.208 246 K C 2.318 178.896 176.600 -0.036 0.000 1.048 246 K CA 1.720 58.030 56.287 0.039 0.000 0.928 246 K CB -0.293 32.231 32.500 0.041 0.000 0.713 246 K HN 0.250 nan 8.250 nan 0.000 0.442 247 R N 1.553 122.027 120.500 -0.044 0.000 2.062 247 R HA -0.112 4.228 4.340 -0.001 0.000 0.231 247 R C 1.919 178.137 176.300 -0.136 0.000 1.136 247 R CA 1.641 57.702 56.100 -0.065 0.000 0.948 247 R CB 0.085 30.361 30.300 -0.040 0.000 0.845 247 R HN 0.028 nan 8.270 nan 0.000 0.430 248 K N -1.206 119.049 120.400 -0.242 0.000 2.167 248 K HA -0.065 4.255 4.320 -0.001 0.000 0.203 248 K C 1.312 177.572 176.600 -0.566 0.000 1.052 248 K CA 0.936 56.972 56.287 -0.418 0.000 0.956 248 K CB 0.141 32.306 32.500 -0.558 0.000 0.735 248 K HN 0.402 nan 8.250 nan 0.000 0.451 249 H N -0.136 118.738 119.070 -0.326 0.000 2.893 249 H HA 0.209 4.765 4.556 -0.001 0.000 0.270 249 H C -0.212 174.991 175.328 -0.209 0.000 1.095 249 H CA 0.003 55.837 56.048 -0.356 0.000 1.186 249 H CB 0.881 30.191 29.762 -0.755 0.000 1.562 249 H HN -0.040 nan 8.280 nan 0.000 0.536 250 K N 1.151 121.504 120.400 -0.077 0.000 3.096 250 K HA -0.180 4.140 4.320 -0.001 0.000 0.266 250 K C -0.423 176.206 176.600 0.048 0.000 1.043 250 K CA 0.590 56.872 56.287 -0.009 0.000 0.758 250 K CB -1.588 30.915 32.500 0.005 0.000 1.260 250 K HN 0.481 nan 8.250 nan 0.000 0.481 251 K N 0.532 120.980 120.400 0.079 0.000 2.501 251 K HA 0.221 4.540 4.320 -0.001 0.000 0.252 251 K C -0.993 175.694 176.600 0.145 0.000 0.934 251 K CA -0.864 55.528 56.287 0.175 0.000 0.797 251 K CB 2.086 34.806 32.500 0.367 0.000 1.270 251 K HN 0.000 nan 8.250 nan 0.000 0.431 252 D N 3.867 124.284 120.400 0.028 0.000 2.280 252 D HA 0.170 4.810 4.640 -0.001 0.000 0.243 252 D C 0.653 176.775 176.300 -0.297 0.000 1.129 252 D CA -0.378 53.580 54.000 -0.069 0.000 0.848 252 D CB 0.990 41.769 40.800 -0.035 0.000 1.107 252 D HN 0.619 nan 8.370 nan 0.000 0.471 253 I N 0.653 120.962 120.570 -0.435 0.000 3.956 253 I HA 0.049 4.218 4.170 -0.001 0.000 0.333 253 I C 1.229 177.131 176.117 -0.358 0.000 1.302 253 I CA -0.388 60.498 61.300 -0.690 0.000 1.122 253 I CB 0.234 37.655 38.000 -0.966 0.000 1.013 253 I HN 0.022 nan 8.210 nan 0.000 0.405 254 S N 1.643 117.213 115.700 -0.217 0.000 2.423 254 S HA -0.191 4.279 4.470 -0.001 0.000 0.238 254 S C 1.879 176.420 174.600 -0.098 0.000 1.028 254 S CA 1.540 59.663 58.200 -0.129 0.000 1.000 254 S CB -0.342 62.811 63.200 -0.077 0.000 0.797 254 S HN 0.593 nan 8.310 nan 0.000 0.487 255 Q N 0.968 120.710 119.800 -0.096 0.000 2.163 255 Q HA 0.158 4.498 4.340 -0.001 0.000 0.198 255 Q C 0.722 176.710 176.000 -0.020 0.000 0.954 255 Q CA 0.327 56.106 55.803 -0.040 0.000 0.851 255 Q CB -0.651 28.082 28.738 -0.009 0.000 0.928 255 Q HN 0.496 nan 8.270 nan 0.000 0.459 256 N N 1.639 120.320 118.700 -0.032 0.000 2.431 256 N HA -0.009 4.730 4.740 -0.001 0.000 0.265 256 N C 0.320 175.820 175.510 -0.018 0.000 1.184 256 N CA 0.214 53.282 53.050 0.030 0.000 0.943 256 N CB 0.667 39.237 38.487 0.138 0.000 1.080 256 N HN -0.120 nan 8.380 nan 0.000 0.477 257 K N 2.167 122.566 120.400 -0.003 0.000 2.296 257 K HA 0.099 4.418 4.320 -0.001 0.000 0.200 257 K C 1.639 178.232 176.600 -0.012 0.000 1.048 257 K CA 0.393 56.672 56.287 -0.014 0.000 0.966 257 K CB 0.209 32.705 32.500 -0.006 0.000 0.754 257 K HN 0.378 nan 8.250 nan 0.000 0.466 258 R N 0.480 120.980 120.500 0.000 0.000 2.073 258 R HA 0.053 4.392 4.340 -0.001 0.000 0.229 258 R C 2.044 178.336 176.300 -0.013 0.000 1.120 258 R CA 1.384 57.484 56.100 -0.000 0.000 0.967 258 R CB -0.234 30.072 30.300 0.011 0.000 0.862 258 R HN 0.195 nan 8.270 nan 0.000 0.436 259 A N 0.114 122.922 122.820 -0.020 0.000 1.897 259 A HA -0.072 4.247 4.320 -0.001 0.000 0.215 259 A C 2.291 179.811 177.584 -0.106 0.000 1.181 259 A CA 1.208 53.200 52.037 -0.073 0.000 0.620 259 A CB -0.479 18.451 19.000 -0.115 0.000 0.821 259 A HN 0.134 nan 8.150 nan 0.000 0.443 260 V N 0.178 120.035 119.914 -0.095 0.000 2.594 260 V HA -0.205 3.914 4.120 -0.001 0.000 0.253 260 V C 2.594 178.664 176.094 -0.039 0.000 1.069 260 V CA 2.038 64.290 62.300 -0.080 0.000 1.082 260 V CB -0.829 30.953 31.823 -0.069 0.000 0.680 260 V HN 0.587 nan 8.190 nan 0.000 0.469 261 R N 0.379 120.863 120.500 -0.027 0.000 2.055 261 R HA -0.107 4.233 4.340 -0.001 0.000 0.228 261 R C 2.588 178.887 176.300 -0.003 0.000 1.143 261 R CA 1.508 57.602 56.100 -0.010 0.000 0.945 261 R CB -0.202 30.095 30.300 -0.006 0.000 0.841 261 R HN 0.386 nan 8.270 nan 0.000 0.429 262 R N 0.614 121.109 120.500 -0.009 0.000 2.103 262 R HA -0.155 4.185 4.340 -0.001 0.000 0.242 262 R C 2.442 178.753 176.300 0.018 0.000 1.142 262 R CA 1.546 57.647 56.100 0.001 0.000 0.960 262 R CB -0.508 29.787 30.300 -0.009 0.000 0.858 262 R HN 0.315 nan 8.270 nan 0.000 0.439 263 L N 0.620 121.843 121.223 0.000 0.000 1.994 263 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 263 L C 2.723 179.649 176.870 0.094 0.000 1.071 263 L CA 1.610 56.480 54.840 0.050 0.000 0.745 263 L CB -0.266 41.789 42.059 -0.006 0.000 0.892 263 L HN 0.183 nan 8.230 nan 0.000 0.431 264 R N -0.499 120.033 120.500 0.053 0.000 2.073 264 R HA -0.183 4.157 4.340 -0.001 0.000 0.234 264 R C 2.317 178.653 176.300 0.059 0.000 1.134 264 R CA 2.276 58.411 56.100 0.058 0.000 0.952 264 R CB -0.427 29.893 30.300 0.033 0.000 0.850 264 R HN 0.609 nan 8.270 nan 0.000 0.433 265 T N -0.823 113.758 114.554 0.044 0.000 2.544 265 T HA -0.220 4.130 4.350 -0.001 0.000 0.264 265 T C 2.041 176.774 174.700 0.053 0.000 1.096 265 T CA 1.503 63.627 62.100 0.040 0.000 1.181 265 T CB -0.977 67.909 68.868 0.029 0.000 0.864 265 T HN 0.357 nan 8.240 nan 0.000 0.415 266 A N 0.601 123.460 122.820 0.065 0.000 2.009 266 A HA -0.177 4.143 4.320 -0.001 0.000 0.222 266 A C 2.790 180.435 177.584 0.101 0.000 1.175 266 A CA 2.052 54.138 52.037 0.081 0.000 0.651 266 A CB -1.688 17.374 19.000 0.102 0.000 0.815 266 A HN 0.785 nan 8.150 nan 0.000 0.459 267 C N -1.433 117.938 119.300 0.118 0.000 2.450 267 C HA -0.008 4.452 4.460 -0.001 0.000 0.279 267 C C 2.574 177.588 174.990 0.040 0.000 1.335 267 C CA 0.957 60.038 59.018 0.107 0.000 1.749 267 C CB -1.046 26.759 27.740 0.108 0.000 1.963 267 C HN 0.756 nan 8.230 nan 0.000 0.501 268 E N 0.651 120.879 120.200 0.047 0.000 2.106 268 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 268 E C 2.279 178.890 176.600 0.019 0.000 0.984 268 E CA 0.963 57.387 56.400 0.040 0.000 0.806 268 E CB 0.024 29.754 29.700 0.049 0.000 0.750 268 E HN 0.584 nan 8.360 nan 0.000 0.458 269 R N 0.127 120.641 120.500 0.022 0.000 2.066 269 R HA -0.069 4.271 4.340 -0.001 0.000 0.232 269 R C 2.407 178.702 176.300 -0.008 0.000 1.131 269 R CA 1.236 57.344 56.100 0.013 0.000 0.955 269 R CB -0.319 29.994 30.300 0.022 0.000 0.851 269 R HN 0.108 nan 8.270 nan 0.000 0.432 270 A N 1.667 124.484 122.820 -0.005 0.000 1.877 270 A HA -0.238 4.082 4.320 -0.001 0.000 0.216 270 A C 2.079 179.577 177.584 -0.142 0.000 1.186 270 A CA 1.676 53.695 52.037 -0.031 0.000 0.620 270 A CB -0.494 18.525 19.000 0.032 0.000 0.822 270 A HN 0.277 nan 8.150 nan 0.000 0.443 271 K N -0.441 119.834 120.400 -0.208 0.000 2.020 271 K HA -0.242 4.078 4.320 -0.001 0.000 0.212 271 K C 2.349 178.810 176.600 -0.231 0.000 1.050 271 K CA 1.878 57.914 56.287 -0.418 0.000 0.929 271 K CB -0.257 32.102 32.500 -0.234 0.000 0.714 271 K HN 0.429 nan 8.250 nan 0.000 0.443 272 R N -0.052 120.403 120.500 -0.075 0.000 2.073 272 R HA -0.091 4.248 4.340 -0.001 0.000 0.234 272 R C 2.034 178.321 176.300 -0.021 0.000 1.134 272 R CA 2.158 58.252 56.100 -0.011 0.000 0.952 272 R CB -0.431 29.878 30.300 0.015 0.000 0.850 272 R HN 0.229 nan 8.270 nan 0.000 0.433 273 T N 1.193 115.727 114.554 -0.034 0.000 2.897 273 T HA -0.120 4.230 4.350 -0.001 0.000 0.271 273 T C 1.264 175.948 174.700 -0.026 0.000 1.084 273 T CA 0.821 62.908 62.100 -0.021 0.000 1.123 273 T CB -0.070 68.787 68.868 -0.017 0.000 0.865 273 T HN 0.084 nan 8.240 nan 0.000 0.496 274 L N 0.719 121.902 121.223 -0.066 0.000 2.610 274 L HA 0.200 4.540 4.340 -0.001 0.000 0.232 274 L C 2.351 179.237 176.870 0.027 0.000 1.149 274 L CA 0.862 55.678 54.840 -0.040 0.000 0.872 274 L CB -0.493 41.480 42.059 -0.144 0.000 0.992 274 L HN 0.109 nan 8.230 nan 0.000 0.447 275 S N -1.926 113.789 115.700 0.025 0.000 2.461 275 S HA -0.007 4.463 4.470 -0.001 0.000 0.228 275 S C 1.905 176.523 174.600 0.030 0.000 1.005 275 S CA 0.870 59.096 58.200 0.044 0.000 0.942 275 S CB 0.250 63.475 63.200 0.042 0.000 0.776 275 S HN 0.439 nan 8.310 nan 0.000 0.514 276 S N 0.935 116.648 115.700 0.021 0.000 2.460 276 S HA 0.217 4.686 4.470 -0.001 0.000 0.185 276 S C 0.986 175.598 174.600 0.019 0.000 0.908 276 S CA -0.287 57.924 58.200 0.017 0.000 0.894 276 S CB -0.255 62.953 63.200 0.013 0.000 0.855 276 S HN 0.376 nan 8.310 nan 0.000 0.574 277 S N 2.094 117.804 115.700 0.016 0.000 2.592 277 S HA 0.089 4.559 4.470 -0.001 0.000 0.256 277 S C 0.954 175.569 174.600 0.026 0.000 1.369 277 S CA 0.307 58.518 58.200 0.018 0.000 0.984 277 S CB 0.202 63.410 63.200 0.013 0.000 0.919 277 S HN 0.682 nan 8.310 nan 0.000 0.576 278 T N -1.012 113.558 114.554 0.027 0.000 3.129 278 T HA 0.277 4.627 4.350 -0.001 0.000 0.267 278 T C -0.048 174.676 174.700 0.039 0.000 1.018 278 T CA -0.530 61.592 62.100 0.037 0.000 0.903 278 T CB -0.351 68.536 68.868 0.032 0.000 1.067 278 T HN 0.690 nan 8.240 nan 0.000 0.549 279 Q N -0.022 119.797 119.800 0.032 0.000 2.686 279 Q HA 0.636 4.976 4.340 -0.001 0.000 0.266 279 Q C -2.357 173.659 176.000 0.027 0.000 0.965 279 Q CA -1.069 54.755 55.803 0.036 0.000 0.894 279 Q CB 1.085 29.845 28.738 0.036 0.000 1.583 279 Q HN 0.203 nan 8.270 nan 0.000 0.405 280 A N 1.175 124.015 122.820 0.034 0.000 2.532 280 A HA 0.927 5.247 4.320 -0.001 0.000 0.290 280 A C -1.032 176.576 177.584 0.040 0.000 1.143 280 A CA -0.072 51.982 52.037 0.028 0.000 0.728 280 A CB 1.913 20.921 19.000 0.013 0.000 1.317 280 A HN 1.181 nan 8.150 nan 0.000 0.414 281 S N -0.354 115.360 115.700 0.024 0.000 2.538 281 S HA 0.756 5.226 4.470 -0.001 0.000 0.288 281 S C -1.264 173.327 174.600 -0.014 0.000 1.108 281 S CA -0.575 57.625 58.200 0.001 0.000 0.971 281 S CB 1.091 64.290 63.200 -0.002 0.000 1.041 281 S HN 0.572 nan 8.310 nan 0.000 0.483 282 L N 1.932 123.104 121.223 -0.086 0.000 2.322 282 L HA 0.623 4.963 4.340 -0.001 0.000 0.281 282 L C 0.022 176.791 176.870 -0.170 0.000 1.014 282 L CA -0.132 54.647 54.840 -0.101 0.000 0.815 282 L CB 1.500 43.494 42.059 -0.109 0.000 1.247 282 L HN 0.910 nan 8.230 nan 0.000 0.421 283 E N 4.532 124.676 120.200 -0.093 0.000 2.235 283 E HA 0.516 4.866 4.350 -0.001 0.000 0.252 283 E C -1.466 175.063 176.600 -0.118 0.000 0.886 283 E CA -0.359 55.959 56.400 -0.138 0.000 0.767 283 E CB 0.971 30.667 29.700 -0.007 0.000 1.205 283 E HN 0.556 nan 8.360 nan 0.000 0.421 284 I N 3.660 124.139 120.570 -0.151 0.000 2.437 284 I HA 0.234 4.404 4.170 -0.001 0.000 0.279 284 I C -0.724 175.341 176.117 -0.086 0.000 1.028 284 I CA -1.012 60.258 61.300 -0.049 0.000 1.142 284 I CB 1.380 39.420 38.000 0.067 0.000 1.266 284 I HN 0.376 nan 8.210 nan 0.000 0.461 285 D N 4.671 125.024 120.400 -0.077 0.000 2.412 285 D HA 0.035 4.675 4.640 -0.001 0.000 0.257 285 D C 0.652 176.938 176.300 -0.024 0.000 1.217 285 D CA 1.043 55.010 54.000 -0.056 0.000 0.897 285 D CB 0.633 41.420 40.800 -0.023 0.000 1.132 285 D HN 0.584 nan 8.370 nan 0.000 0.493 286 S N 2.027 117.719 115.700 -0.013 0.000 3.681 286 S HA -0.195 4.274 4.470 -0.001 0.000 0.473 286 S C 0.561 175.165 174.600 0.006 0.000 0.830 286 S CA -0.194 58.007 58.200 0.001 0.000 1.355 286 S CB -0.946 62.249 63.200 -0.009 0.000 0.892 286 S HN 0.455 nan 8.310 nan 0.000 0.649 287 L N 3.062 124.296 121.223 0.017 0.000 2.558 287 L HA 0.669 5.009 4.340 -0.001 0.000 0.225 287 L C -0.041 176.843 176.870 0.022 0.000 1.128 287 L CA 1.165 55.977 54.840 -0.048 0.000 0.868 287 L CB 0.011 41.965 42.059 -0.175 0.000 1.006 287 L HN 0.742 nan 8.230 nan 0.000 0.454 288 F N -0.342 119.540 119.950 -0.114 0.000 2.625 288 F HA 0.167 4.694 4.527 -0.001 0.000 0.311 288 F C 0.020 175.831 175.800 0.019 0.000 0.999 288 F CA -1.009 56.946 58.000 -0.074 0.000 1.056 288 F CB 0.220 39.126 39.000 -0.157 0.000 1.311 288 F HN 0.162 nan 8.300 nan 0.000 0.548 289 E N 3.563 123.461 120.200 -0.504 0.000 2.403 289 E HA -0.232 4.118 4.350 -0.001 0.000 0.241 289 E C 1.065 177.584 176.600 -0.136 0.000 1.201 289 E CA 1.204 57.384 56.400 -0.367 0.000 0.721 289 E CB -1.336 28.127 29.700 -0.395 0.000 1.245 289 E HN 1.670 nan 8.360 nan 0.000 0.392 290 G N -0.001 108.748 108.800 -0.085 0.000 2.179 290 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.257 290 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.257 290 G C 0.255 175.149 174.900 -0.010 0.000 1.010 290 G CA 0.517 45.594 45.100 -0.038 0.000 0.736 290 G HN 0.448 nan 8.290 nan 0.000 0.513 291 I N 1.336 121.914 120.570 0.014 0.000 2.304 291 I HA 0.240 4.410 4.170 -0.001 0.000 0.291 291 I C -0.372 175.774 176.117 0.048 0.000 1.018 291 I CA -0.864 60.432 61.300 -0.007 0.000 1.260 291 I CB 0.883 38.827 38.000 -0.095 0.000 1.390 291 I HN -0.077 nan 8.210 nan 0.000 0.475 292 D N 6.214 126.639 120.400 0.041 0.000 2.351 292 D HA 0.138 4.778 4.640 -0.001 0.000 0.251 292 D C -0.559 175.736 176.300 -0.009 0.000 1.137 292 D CA 0.138 54.119 54.000 -0.031 0.000 0.879 292 D CB 1.140 41.908 40.800 -0.055 0.000 1.181 292 D HN 0.168 nan 8.370 nan 0.000 0.448 293 F N 3.081 122.864 119.950 -0.278 0.000 2.420 293 F HA 0.349 4.876 4.527 -0.000 0.000 0.342 293 F C -1.204 174.337 175.800 -0.433 0.000 1.113 293 F CA -0.934 56.983 58.000 -0.138 0.000 1.059 293 F CB 0.487 39.483 39.000 -0.007 0.000 1.128 293 F HN 0.163 nan 8.300 nan 0.000 0.475 294 Y N 3.653 123.667 120.300 -0.477 0.000 2.331 294 Y HA 0.573 5.123 4.550 -0.000 0.000 0.326 294 Y C -0.142 175.321 175.900 -0.728 0.000 1.020 294 Y CA -0.692 57.107 58.100 -0.503 0.000 1.136 294 Y CB 2.092 40.430 38.460 -0.203 0.000 1.157 294 Y HN 0.558 nan 8.280 nan 0.000 0.444 295 T N 0.616 114.774 114.554 -0.660 0.000 2.787 295 T HA 0.729 5.079 4.350 -0.001 0.000 0.297 295 T C -0.982 173.539 174.700 -0.299 0.000 1.221 295 T CA -1.097 60.666 62.100 -0.562 0.000 1.006 295 T CB 2.171 70.446 68.868 -0.990 0.000 1.328 295 T HN 0.337 nan 8.240 nan 0.000 0.509 296 S N 0.212 115.842 115.700 -0.116 0.000 2.556 296 S HA 0.817 5.287 4.470 -0.001 0.000 0.271 296 S C -1.511 173.205 174.600 0.193 0.000 1.135 296 S CA -0.589 57.632 58.200 0.035 0.000 0.858 296 S CB 1.909 65.120 63.200 0.019 0.000 1.114 296 S HN 0.720 nan 8.310 nan 0.000 0.468 297 I N 1.817 122.518 120.570 0.219 0.000 2.865 297 I HA 0.684 4.853 4.170 -0.001 0.000 0.302 297 I C -0.484 175.707 176.117 0.122 0.000 1.140 297 I CA -0.083 61.357 61.300 0.233 0.000 1.021 297 I CB 2.373 40.548 38.000 0.292 0.000 1.233 297 I HN 0.738 nan 8.210 nan 0.000 0.427 298 T N 2.100 116.715 114.554 0.101 0.000 2.925 298 T HA 0.403 4.752 4.350 -0.001 0.000 0.285 298 T C 0.877 175.634 174.700 0.096 0.000 1.021 298 T CA -0.564 61.582 62.100 0.078 0.000 1.042 298 T CB 1.696 70.602 68.868 0.064 0.000 1.037 298 T HN 0.778 nan 8.240 nan 0.000 0.481 299 R N 1.655 122.212 120.500 0.095 0.000 2.139 299 R HA -0.098 4.242 4.340 -0.001 0.000 0.243 299 R C 2.277 178.664 176.300 0.146 0.000 1.145 299 R CA 2.125 58.315 56.100 0.150 0.000 0.976 299 R CB -1.118 29.249 30.300 0.111 0.000 0.866 299 R HN 0.832 nan 8.270 nan 0.000 0.449 300 A N 0.298 123.167 122.820 0.082 0.000 1.873 300 A HA -0.123 4.197 4.320 -0.001 0.000 0.215 300 A C 2.206 179.803 177.584 0.022 0.000 1.186 300 A CA 1.517 53.580 52.037 0.044 0.000 0.616 300 A CB -0.550 18.467 19.000 0.029 0.000 0.823 300 A HN 0.341 nan 8.150 nan 0.000 0.442 301 R N -0.990 119.528 120.500 0.030 0.000 2.091 301 R HA -0.146 4.194 4.340 -0.001 0.000 0.238 301 R C 1.779 178.051 176.300 -0.047 0.000 1.136 301 R CA 1.854 57.939 56.100 -0.025 0.000 0.959 301 R CB -0.939 29.349 30.300 -0.020 0.000 0.856 301 R HN 0.502 nan 8.270 nan 0.000 0.437 302 F N 1.758 121.619 119.950 -0.147 0.000 2.069 302 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 302 F C 1.621 177.285 175.800 -0.227 0.000 1.113 302 F CA 2.153 60.047 58.000 -0.176 0.000 1.214 302 F CB -0.565 38.381 39.000 -0.090 0.000 0.978 302 F HN 0.160 nan 8.300 nan 0.000 0.474 303 E N -0.083 119.939 120.200 -0.296 0.000 2.118 303 E HA -0.249 4.100 4.350 -0.001 0.000 0.195 303 E C 2.071 178.422 176.600 -0.415 0.000 0.992 303 E CA 1.641 57.781 56.400 -0.433 0.000 0.804 303 E CB -0.383 29.245 29.700 -0.119 0.000 0.741 303 E HN 0.606 nan 8.360 nan 0.000 0.458 304 E N 0.601 120.650 120.200 -0.251 0.000 2.153 304 E HA -0.142 4.208 4.350 -0.001 0.000 0.194 304 E C 2.084 178.535 176.600 -0.248 0.000 0.988 304 E CA 0.643 56.921 56.400 -0.203 0.000 0.811 304 E CB -0.001 29.623 29.700 -0.127 0.000 0.746 304 E HN 0.253 nan 8.360 nan 0.000 0.466 305 L N -0.295 120.750 121.223 -0.297 0.000 2.217 305 L HA -0.088 4.252 4.340 -0.001 0.000 0.211 305 L C 1.559 178.223 176.870 -0.343 0.000 1.107 305 L CA 0.413 55.092 54.840 -0.269 0.000 0.783 305 L CB 0.167 42.081 42.059 -0.241 0.000 0.919 305 L HN 0.236 nan 8.230 nan 0.000 0.442 306 C N -0.916 118.014 119.300 -0.616 0.000 2.668 306 C HA 0.131 4.591 4.460 -0.001 0.000 0.301 306 C C 2.502 176.986 174.990 -0.843 0.000 1.351 306 C CA -0.161 58.354 59.018 -0.837 0.000 1.757 306 C CB -1.244 25.555 27.740 -1.568 0.000 2.179 306 C HN 0.578 nan 8.230 nan 0.000 0.586 307 S N 3.350 118.758 115.700 -0.487 0.000 2.414 307 S HA -0.286 4.184 4.470 -0.001 0.000 0.225 307 S C 1.716 176.234 174.600 -0.137 0.000 1.041 307 S CA 2.342 60.382 58.200 -0.267 0.000 1.114 307 S CB -0.726 62.378 63.200 -0.159 0.000 1.064 307 S HN 0.742 nan 8.310 nan 0.000 0.420 308 D N 2.668 123.006 120.400 -0.104 0.000 2.106 308 D HA -0.199 4.441 4.640 -0.001 0.000 0.191 308 D C 2.263 178.562 176.300 -0.002 0.000 0.997 308 D CA 1.581 55.557 54.000 -0.040 0.000 0.834 308 D CB -0.917 39.861 40.800 -0.037 0.000 0.956 308 D HN 0.504 nan 8.370 nan 0.000 0.448 309 L N -0.246 120.969 121.223 -0.015 0.000 1.978 309 L HA -0.224 4.116 4.340 -0.001 0.000 0.218 309 L C 3.057 180.069 176.870 0.236 0.000 1.075 309 L CA 1.755 56.657 54.840 0.104 0.000 0.767 309 L CB -0.792 41.371 42.059 0.174 0.000 0.890 309 L HN 0.014 nan 8.230 nan 0.000 0.434 310 F N -0.193 119.735 119.950 -0.036 0.000 2.091 310 F HA -0.273 4.253 4.527 -0.001 0.000 0.299 310 F C 2.803 178.559 175.800 -0.072 0.000 1.103 310 F CA 0.835 58.776 58.000 -0.098 0.000 1.228 310 F CB -0.260 38.619 39.000 -0.201 0.000 0.984 310 F HN 0.082 nan 8.300 nan 0.000 0.477 311 R N 0.097 120.681 120.500 0.140 0.000 2.235 311 R HA -0.085 4.255 4.340 -0.001 0.000 0.213 311 R C 1.934 178.253 176.300 0.030 0.000 1.059 311 R CA 1.181 57.319 56.100 0.063 0.000 0.997 311 R CB -0.319 30.007 30.300 0.044 0.000 0.884 311 R HN 0.216 nan 8.270 nan 0.000 0.462 312 S N -0.428 115.291 115.700 0.031 0.000 2.631 312 S HA -0.027 4.443 4.470 -0.001 0.000 0.217 312 S C 1.603 176.180 174.600 -0.037 0.000 0.958 312 S CA 0.575 58.780 58.200 0.008 0.000 0.920 312 S CB 0.127 63.337 63.200 0.018 0.000 0.776 312 S HN 0.284 nan 8.310 nan 0.000 0.517 313 T N 0.412 114.909 114.554 -0.095 0.000 3.014 313 T HA 0.229 4.579 4.350 -0.001 0.000 0.263 313 T C 1.610 176.322 174.700 0.020 0.000 1.078 313 T CA 0.282 62.193 62.100 -0.314 0.000 1.135 313 T CB -0.596 68.055 68.868 -0.361 0.000 0.895 313 T HN 0.409 nan 8.240 nan 0.000 0.480 314 L N 1.144 122.378 121.223 0.017 0.000 2.478 314 L HA 0.148 4.488 4.340 -0.001 0.000 0.223 314 L C 2.893 179.726 176.870 -0.061 0.000 1.140 314 L CA 0.851 55.651 54.840 -0.067 0.000 0.842 314 L CB -0.622 41.278 42.059 -0.265 0.000 0.953 314 L HN 0.402 nan 8.230 nan 0.000 0.452 315 E N 1.762 121.968 120.200 0.011 0.000 2.070 315 E HA -0.230 4.119 4.350 -0.001 0.000 0.197 315 E C -0.656 175.980 176.600 0.061 0.000 1.004 315 E CA 1.534 57.952 56.400 0.031 0.000 0.805 315 E CB -0.580 29.148 29.700 0.046 0.000 0.744 315 E HN 0.333 nan 8.360 nan 0.000 0.451 316 P HA -0.007 nan 4.420 nan 0.000 0.231 316 P C 1.411 178.770 177.300 0.099 0.000 1.168 316 P CA 0.438 63.608 63.100 0.116 0.000 0.779 316 P CB 0.241 32.041 31.700 0.166 0.000 0.844 317 V N 0.384 120.377 119.914 0.131 0.000 2.358 317 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 317 V C 2.155 178.305 176.094 0.093 0.000 1.047 317 V CA 1.828 64.215 62.300 0.145 0.000 1.035 317 V CB -0.993 30.907 31.823 0.130 0.000 0.658 317 V HN 0.194 nan 8.190 nan 0.000 0.452 318 E N 0.044 120.259 120.200 0.025 0.000 2.107 318 E HA -0.219 4.131 4.350 -0.001 0.000 0.191 318 E C 2.217 178.860 176.600 0.070 0.000 0.982 318 E CA 0.993 57.437 56.400 0.073 0.000 0.809 318 E CB -0.114 29.624 29.700 0.064 0.000 0.756 318 E HN 0.523 nan 8.360 nan 0.000 0.459 319 K N 0.945 121.377 120.400 0.053 0.000 2.217 319 K HA -0.035 4.285 4.320 -0.001 0.000 0.202 319 K C 1.955 178.581 176.600 0.044 0.000 1.051 319 K CA 0.924 57.237 56.287 0.043 0.000 0.952 319 K CB 0.043 32.563 32.500 0.034 0.000 0.736 319 K HN 0.058 nan 8.250 nan 0.000 0.453 320 A N 0.845 123.697 122.820 0.054 0.000 2.016 320 A HA 0.038 4.358 4.320 -0.001 0.000 0.217 320 A C 1.876 179.501 177.584 0.068 0.000 1.162 320 A CA 0.609 52.678 52.037 0.053 0.000 0.662 320 A CB -0.210 18.824 19.000 0.056 0.000 0.812 320 A HN 0.293 nan 8.150 nan 0.000 0.450 321 L N -1.367 119.908 121.223 0.085 0.000 2.418 321 L HA 0.017 4.356 4.340 -0.001 0.000 0.218 321 L C 2.708 179.611 176.870 0.057 0.000 1.125 321 L CA 0.371 55.260 54.840 0.083 0.000 0.835 321 L CB -0.263 41.857 42.059 0.102 0.000 0.953 321 L HN 0.329 nan 8.230 nan 0.000 0.454 322 R N 0.004 120.535 120.500 0.051 0.000 2.052 322 R HA -0.073 4.267 4.340 -0.001 0.000 0.224 322 R C 1.728 178.047 176.300 0.031 0.000 1.149 322 R CA 1.177 57.299 56.100 0.037 0.000 0.962 322 R CB -0.221 30.100 30.300 0.035 0.000 0.856 322 R HN 0.238 nan 8.270 nan 0.000 0.433 323 D N 0.932 121.350 120.400 0.031 0.000 2.182 323 D HA -0.135 4.504 4.640 -0.001 0.000 0.201 323 D C 1.277 177.593 176.300 0.026 0.000 0.986 323 D CA 1.334 55.349 54.000 0.025 0.000 0.847 323 D CB -0.060 40.753 40.800 0.021 0.000 0.942 323 D HN 0.238 nan 8.370 nan 0.000 0.467 324 A N 0.005 122.845 122.820 0.034 0.000 2.307 324 A HA 0.052 4.371 4.320 -0.001 0.000 0.218 324 A C 0.784 178.388 177.584 0.034 0.000 1.228 324 A CA -0.046 52.013 52.037 0.036 0.000 0.857 324 A CB -0.331 18.698 19.000 0.048 0.000 0.897 324 A HN 0.145 nan 8.150 nan 0.000 0.495 325 K N -1.804 118.614 120.400 0.029 0.000 2.914 325 K HA -0.211 4.108 4.320 -0.001 0.000 0.253 325 K C -0.515 176.100 176.600 0.024 0.000 0.986 325 K CA 0.565 56.867 56.287 0.024 0.000 0.730 325 K CB -1.511 31.000 32.500 0.019 0.000 1.228 325 K HN 0.402 nan 8.250 nan 0.000 0.483 326 L N 0.186 121.427 121.223 0.031 0.000 2.365 326 L HA 0.388 4.728 4.340 -0.001 0.000 0.267 326 L C 0.218 177.097 176.870 0.014 0.000 1.033 326 L CA -0.154 54.702 54.840 0.028 0.000 0.802 326 L CB 1.136 43.223 42.059 0.046 0.000 1.267 326 L HN 0.014 nan 8.230 nan 0.000 0.457 327 D N 0.009 120.405 120.400 -0.006 0.000 2.492 327 D HA 0.149 4.788 4.640 -0.001 0.000 0.248 327 D C 0.654 176.908 176.300 -0.076 0.000 1.101 327 D CA -0.313 53.662 54.000 -0.041 0.000 0.840 327 D CB 1.569 42.339 40.800 -0.049 0.000 1.209 327 D HN 0.594 nan 8.370 nan 0.000 0.524 328 K N 2.659 122.977 120.400 -0.136 0.000 2.159 328 K HA -0.338 3.982 4.320 -0.001 0.000 0.217 328 K C 1.520 178.008 176.600 -0.187 0.000 1.048 328 K CA 2.265 58.386 56.287 -0.277 0.000 0.941 328 K CB -0.545 31.562 32.500 -0.656 0.000 0.738 328 K HN 0.250 nan 8.250 nan 0.000 0.469 329 A N 0.904 123.622 122.820 -0.168 0.000 2.076 329 A HA -0.216 4.104 4.320 -0.001 0.000 0.220 329 A C 1.950 179.468 177.584 -0.109 0.000 1.160 329 A CA 1.815 53.785 52.037 -0.112 0.000 0.653 329 A CB -0.473 18.465 19.000 -0.104 0.000 0.801 329 A HN 0.632 nan 8.150 nan 0.000 0.455 330 Q N -0.673 119.059 119.800 -0.112 0.000 2.432 330 Q HA 0.136 4.475 4.340 -0.001 0.000 0.205 330 Q C -0.227 175.585 176.000 -0.313 0.000 0.945 330 Q CA -0.054 55.636 55.803 -0.188 0.000 0.924 330 Q CB 0.179 28.877 28.738 -0.066 0.000 1.016 330 Q HN 0.470 nan 8.270 nan 0.000 0.503 331 I N 1.813 122.329 120.570 -0.090 0.000 2.421 331 I HA -0.068 4.101 4.170 -0.001 0.000 0.291 331 I C 1.158 177.224 176.117 -0.085 0.000 1.089 331 I CA 0.557 61.873 61.300 0.027 0.000 1.354 331 I CB 0.186 38.370 38.000 0.305 0.000 1.413 331 I HN 0.270 nan 8.210 nan 0.000 0.513 332 H N 3.823 122.940 119.070 0.079 0.000 2.448 332 H HA 0.096 4.651 4.556 -0.001 0.000 0.292 332 H C -0.315 175.031 175.328 0.031 0.000 1.035 332 H CA 0.686 56.763 56.048 0.048 0.000 1.349 332 H CB 0.603 30.381 29.762 0.028 0.000 1.425 332 H HN 0.522 nan 8.280 nan 0.000 0.539 333 D N 0.132 120.617 120.400 0.141 0.000 2.738 333 D HA 0.378 5.018 4.640 -0.001 0.000 0.237 333 D C -0.749 175.557 176.300 0.010 0.000 1.123 333 D CA -0.412 53.626 54.000 0.063 0.000 0.856 333 D CB 2.578 43.422 40.800 0.074 0.000 1.552 333 D HN -0.052 nan 8.370 nan 0.000 0.480 334 L N 2.000 123.189 121.223 -0.058 0.000 2.353 334 L HA 0.468 4.808 4.340 -0.001 0.000 0.270 334 L C -0.673 176.158 176.870 -0.065 0.000 1.003 334 L CA -1.029 53.740 54.840 -0.119 0.000 0.862 334 L CB 1.380 43.256 42.059 -0.305 0.000 1.221 334 L HN 0.268 nan 8.230 nan 0.000 0.430 335 V N 2.921 122.834 119.914 -0.001 0.000 2.483 335 V HA 0.626 4.746 4.120 -0.001 0.000 0.295 335 V C -0.491 175.639 176.094 0.060 0.000 1.035 335 V CA -0.530 61.782 62.300 0.021 0.000 0.896 335 V CB 1.809 33.656 31.823 0.041 0.000 0.986 335 V HN 0.536 nan 8.190 nan 0.000 0.447 336 L N 6.127 127.384 121.223 0.056 0.000 2.329 336 L HA 0.847 5.187 4.340 -0.001 0.000 0.279 336 L C -0.392 176.541 176.870 0.106 0.000 1.014 336 L CA -0.883 54.028 54.840 0.119 0.000 0.814 336 L CB 1.952 44.056 42.059 0.075 0.000 1.257 336 L HN 0.790 nan 8.230 nan 0.000 0.424 337 V N -0.803 119.192 119.914 0.133 0.000 2.876 337 V HA 1.030 5.150 4.120 -0.001 0.000 0.312 337 V C -0.022 176.134 176.094 0.103 0.000 1.085 337 V CA -0.631 61.723 62.300 0.089 0.000 0.945 337 V CB 1.340 33.198 31.823 0.057 0.000 1.017 337 V HN 0.992 nan 8.190 nan 0.000 0.428 338 G N 1.739 110.587 108.800 0.080 0.000 3.338 338 G HA2 0.288 4.248 3.960 -0.001 0.000 0.686 338 G HA3 0.288 4.248 3.960 -0.001 0.000 0.686 338 G C 0.713 175.674 174.900 0.102 0.000 1.053 338 G CA -0.218 44.933 45.100 0.084 0.000 0.852 338 G HN 2.003 nan 8.290 nan 0.000 0.545 339 G N 1.200 110.051 108.800 0.086 0.000 2.656 339 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.223 339 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.223 339 G C 1.913 176.889 174.900 0.128 0.000 1.130 339 G CA 1.876 47.031 45.100 0.093 0.000 0.758 339 G HN 1.606 nan 8.290 nan 0.000 0.608 340 S N 0.207 116.008 115.700 0.169 0.000 2.803 340 S HA 0.086 4.555 4.470 -0.001 0.000 0.226 340 S C 2.020 176.746 174.600 0.209 0.000 0.962 340 S CA 1.135 59.483 58.200 0.247 0.000 0.968 340 S CB -0.186 63.228 63.200 0.356 0.000 0.786 340 S HN 0.747 nan 8.310 nan 0.000 0.527 341 T N -1.366 113.284 114.554 0.160 0.000 3.069 341 T HA 0.234 4.583 4.350 -0.001 0.000 0.252 341 T C 1.319 176.049 174.700 0.049 0.000 1.053 341 T CA -0.346 61.837 62.100 0.138 0.000 0.964 341 T CB 0.064 69.037 68.868 0.175 0.000 1.005 341 T HN 0.265 nan 8.240 nan 0.000 0.532 342 R N 0.549 121.080 120.500 0.051 0.000 2.280 342 R HA 0.365 4.705 4.340 -0.001 0.000 0.195 342 R C 0.387 176.690 176.300 0.006 0.000 0.935 342 R CA -0.057 56.058 56.100 0.026 0.000 1.033 342 R CB -0.073 30.253 30.300 0.044 0.000 0.964 342 R HN 0.412 nan 8.270 nan 0.000 0.489 343 I N 3.625 124.190 120.570 -0.010 0.000 2.752 343 I HA -0.058 4.112 4.170 -0.001 0.000 0.286 343 I C -1.449 174.599 176.117 -0.114 0.000 1.180 343 I CA -1.162 60.109 61.300 -0.048 0.000 1.404 343 I CB 0.671 38.545 38.000 -0.211 0.000 1.389 343 I HN -0.179 nan 8.210 nan 0.000 0.549 344 P HA -0.255 nan 4.420 nan 0.000 0.214 344 P C 1.555 178.785 177.300 -0.116 0.000 1.169 344 P CA 1.272 64.338 63.100 -0.056 0.000 0.908 344 P CB 0.161 31.858 31.700 -0.005 0.000 0.791 345 K N -0.247 120.074 120.400 -0.131 0.000 2.218 345 K HA -0.127 4.193 4.320 -0.001 0.000 0.205 345 K C 1.689 178.084 176.600 -0.342 0.000 1.046 345 K CA 1.307 57.491 56.287 -0.172 0.000 0.933 345 K CB -1.167 31.301 32.500 -0.054 0.000 0.728 345 K HN -0.060 nan 8.250 nan 0.000 0.454 346 V N 0.779 120.385 119.914 -0.513 0.000 2.229 346 V HA -0.277 3.843 4.120 -0.001 0.000 0.243 346 V C 2.273 178.199 176.094 -0.281 0.000 1.042 346 V CA 2.041 64.050 62.300 -0.485 0.000 1.000 346 V CB -0.620 30.942 31.823 -0.435 0.000 0.637 346 V HN 0.415 nan 8.190 nan 0.000 0.446 347 Q N -0.141 119.525 119.800 -0.224 0.000 2.118 347 Q HA -0.307 4.033 4.340 -0.001 0.000 0.211 347 Q C 2.419 178.331 176.000 -0.148 0.000 0.998 347 Q CA 1.827 57.517 55.803 -0.188 0.000 0.872 347 Q CB -0.373 28.287 28.738 -0.130 0.000 0.925 347 Q HN 0.369 nan 8.270 nan 0.000 0.414 348 K N 0.799 121.129 120.400 -0.115 0.000 2.026 348 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 348 K C 2.030 178.603 176.600 -0.045 0.000 1.048 348 K CA 0.912 57.158 56.287 -0.067 0.000 0.929 348 K CB -0.356 32.114 32.500 -0.050 0.000 0.713 348 K HN 0.190 nan 8.250 nan 0.000 0.439 349 L N 0.915 122.097 121.223 -0.067 0.000 2.013 349 L HA -0.235 4.105 4.340 -0.001 0.000 0.212 349 L C 2.531 179.421 176.870 0.033 0.000 1.073 349 L CA 1.279 56.108 54.840 -0.018 0.000 0.753 349 L CB -1.059 40.969 42.059 -0.051 0.000 0.890 349 L HN 0.196 nan 8.230 nan 0.000 0.432 350 L N -0.069 121.123 121.223 -0.053 0.000 1.973 350 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 350 L C 2.653 179.574 176.870 0.084 0.000 1.073 350 L CA 1.736 56.553 54.840 -0.037 0.000 0.746 350 L CB -0.887 40.957 42.059 -0.358 0.000 0.891 350 L HN 0.304 nan 8.230 nan 0.000 0.433 351 Q N -0.916 118.863 119.800 -0.035 0.000 2.325 351 Q HA -0.265 4.075 4.340 -0.001 0.000 0.211 351 Q C 1.263 177.319 176.000 0.093 0.000 0.988 351 Q CA 2.049 57.849 55.803 -0.004 0.000 0.887 351 Q CB -0.044 28.668 28.738 -0.043 0.000 0.915 351 Q HN 0.603 nan 8.270 nan 0.000 0.440 352 D N -0.796 119.673 120.400 0.114 0.000 2.240 352 D HA -0.063 4.576 4.640 -0.001 0.000 0.206 352 D C 1.232 177.633 176.300 0.169 0.000 0.963 352 D CA 0.334 54.401 54.000 0.112 0.000 0.863 352 D CB -0.307 40.542 40.800 0.082 0.000 0.973 352 D HN 0.231 nan 8.370 nan 0.000 0.501 353 F N 0.248 120.281 119.950 0.139 0.000 2.216 353 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 353 F C 1.184 177.031 175.800 0.078 0.000 1.085 353 F CA 1.039 59.118 58.000 0.132 0.000 1.326 353 F CB -0.082 39.051 39.000 0.221 0.000 1.027 353 F HN -0.156 nan 8.300 nan 0.000 0.497 354 F N 0.876 120.800 119.950 -0.044 0.000 2.660 354 F HA 0.195 4.722 4.527 -0.001 0.000 0.302 354 F C 0.797 176.531 175.800 -0.110 0.000 1.103 354 F CA -0.312 57.620 58.000 -0.113 0.000 1.340 354 F CB -1.021 37.972 39.000 -0.012 0.000 1.048 354 F HN -0.052 nan 8.300 nan 0.000 0.551 355 N N 0.791 119.510 118.700 0.032 0.000 2.693 355 N HA -0.173 4.567 4.740 -0.001 0.000 0.249 355 N C 0.473 175.999 175.510 0.025 0.000 1.119 355 N CA 1.144 54.192 53.050 -0.002 0.000 0.717 355 N CB -1.315 37.136 38.487 -0.060 0.000 1.071 355 N HN 0.582 nan 8.380 nan 0.000 0.555 356 G N 0.000 108.836 108.800 0.060 0.000 5.446 356 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 356 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 356 G CA 0.000 45.122 45.100 0.037 0.000 0.502 356 G HN 0.000 nan 8.290 nan 0.000 0.925