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 2zxx_1_F DATA FIRST_RESID 179 DATA SEQUENCE KAPAYQRFHA LAQPGLPGLV LPYKYQVLVE XFRSXDTIVS XLHNRSETVT DATA SEQUENCE FAKVKQGVQE XXRKRFEERN VGQIKTVYPT SYRFRQECNV PTFKDSIKRS DATA SEQUENCE DYQLTIEPLL GQEXXXATQL TATCLLQRRQ VFRQNLVERV KEQHKVFLAS DATA SEQUENCE LNPPXAVPDD QLTRWHPRFN VDEVPDIEPA ELPQPPV 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 179 K HA 0.000 nan 4.320 nan 0.000 0.191 179 K C 0.000 176.540 176.600 -0.100 0.000 0.988 179 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 179 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 180 A N 0.403 123.157 122.820 -0.111 0.000 2.420 180 A HA 0.011 4.331 4.320 0.000 0.000 0.680 180 A C -2.744 174.706 177.584 -0.223 0.000 0.159 180 A CA -0.346 51.586 52.037 -0.176 0.000 0.078 180 A CB -1.592 17.286 19.000 -0.204 0.000 3.939 180 A HN 0.234 nan 8.150 nan 0.000 0.543 181 P HA 0.340 nan 4.420 nan 0.000 0.266 181 P C 1.304 178.407 177.300 -0.328 0.000 1.193 181 P CA 0.677 63.643 63.100 -0.223 0.000 0.770 181 P CB 0.676 32.215 31.700 -0.269 0.000 0.836 182 A N 3.701 126.451 122.820 -0.116 0.000 1.877 182 A HA -0.234 4.087 4.320 0.000 0.000 0.216 182 A C 1.930 179.480 177.584 -0.057 0.000 1.186 182 A CA 1.952 53.965 52.037 -0.041 0.000 0.620 182 A CB -2.012 17.134 19.000 0.243 0.000 0.822 182 A HN 0.767 nan 8.150 nan 0.000 0.443 183 Y N -0.222 120.051 120.300 -0.044 0.000 2.446 183 Y HA -0.180 4.370 4.550 0.000 0.000 0.287 183 Y C 1.908 177.711 175.900 -0.162 0.000 1.159 183 Y CA 1.569 59.644 58.100 -0.042 0.000 1.297 183 Y CB -0.543 37.889 38.460 -0.046 0.000 0.974 183 Y HN 0.448 nan 8.280 nan 0.000 0.557 184 Q N 0.330 119.603 119.800 -0.877 0.000 2.389 184 Q HA 0.102 4.442 4.340 0.000 0.000 0.201 184 Q C 2.270 177.997 176.000 -0.455 0.000 0.956 184 Q CA 0.186 55.469 55.803 -0.866 0.000 0.871 184 Q CB -0.082 27.946 28.738 -1.183 0.000 0.990 184 Q HN 0.411 nan 8.270 nan 0.000 0.554 185 R N 0.455 120.607 120.500 -0.579 0.000 2.154 185 R HA -0.137 4.203 4.340 0.000 0.000 0.248 185 R C 0.755 176.598 176.300 -0.762 0.000 1.155 185 R CA 1.262 56.916 56.100 -0.743 0.000 0.979 185 R CB -0.176 29.447 30.300 -1.129 0.000 0.869 185 R HN 0.200 nan 8.270 nan 0.000 0.452 186 F N -0.895 119.015 119.950 -0.065 0.000 2.772 186 F HA 0.202 4.729 4.527 0.000 0.000 0.302 186 F C 1.742 177.557 175.800 0.025 0.000 1.136 186 F CA -0.628 57.358 58.000 -0.024 0.000 1.322 186 F CB -0.464 38.522 39.000 -0.023 0.000 0.967 186 F HN 0.045 nan 8.300 nan 0.000 0.513 187 H N 0.981 120.078 119.070 0.046 0.000 2.256 187 H HA -0.153 4.403 4.556 0.000 0.000 0.299 187 H C 2.236 177.638 175.328 0.123 0.000 1.071 187 H CA 1.806 57.920 56.048 0.110 0.000 1.280 187 H CB 0.016 29.881 29.762 0.171 0.000 1.370 187 H HN 0.290 nan 8.280 nan 0.000 0.490 188 A N 1.591 124.468 122.820 0.095 0.000 1.896 188 A HA -0.226 4.095 4.320 0.000 0.000 0.220 188 A C 2.483 180.080 177.584 0.021 0.000 1.206 188 A CA 1.975 54.047 52.037 0.059 0.000 0.647 188 A CB -1.074 17.990 19.000 0.107 0.000 0.828 188 A HN 0.425 nan 8.150 nan 0.000 0.455 189 L N -1.026 120.233 121.223 0.060 0.000 2.353 189 L HA -0.046 4.294 4.340 0.000 0.000 0.220 189 L C 2.558 179.441 176.870 0.022 0.000 1.133 189 L CA 1.673 56.549 54.840 0.060 0.000 0.798 189 L CB -0.932 41.185 42.059 0.097 0.000 0.922 189 L HN 0.445 nan 8.230 nan 0.000 0.445 190 A N -2.370 120.445 122.820 -0.009 0.000 2.238 190 A HA 0.088 4.408 4.320 0.000 0.000 0.210 190 A C 0.985 178.538 177.584 -0.052 0.000 1.179 190 A CA -0.163 51.860 52.037 -0.022 0.000 0.827 190 A CB -0.154 18.848 19.000 0.003 0.000 0.856 190 A HN 0.286 nan 8.150 nan 0.000 0.488 191 Q N 1.401 121.148 119.800 -0.088 0.000 2.313 191 Q HA 0.382 4.722 4.340 0.000 0.000 0.266 191 Q C -1.924 174.064 176.000 -0.019 0.000 0.989 191 Q CA -1.729 54.033 55.803 -0.069 0.000 0.890 191 Q CB 0.681 29.372 28.738 -0.078 0.000 1.200 191 Q HN 0.426 nan 8.270 nan 0.000 0.396 192 P HA 0.547 nan 4.420 nan 0.000 0.297 192 P C -0.124 177.178 177.300 0.004 0.000 1.303 192 P CA -0.088 63.012 63.100 0.001 0.000 0.753 192 P CB 0.313 32.016 31.700 0.006 0.000 1.281 193 G N -1.088 107.713 108.800 0.003 0.000 2.741 193 G HA2 -0.179 3.781 3.960 0.000 0.000 0.222 193 G HA3 -0.179 3.781 3.960 0.000 0.000 0.222 193 G C -1.014 173.884 174.900 -0.004 0.000 1.364 193 G CA -0.280 44.820 45.100 0.001 0.000 0.866 193 G HN 0.713 nan 8.290 nan 0.000 0.555 194 L N 3.023 124.240 121.223 -0.009 0.000 2.485 194 L HA 0.478 4.818 4.340 0.000 0.000 0.279 194 L C -0.940 175.916 176.870 -0.025 0.000 1.124 194 L CA -1.583 53.246 54.840 -0.017 0.000 0.888 194 L CB -0.196 41.850 42.059 -0.022 0.000 1.217 194 L HN 0.552 nan 8.230 nan 0.000 0.464 195 P HA 0.346 nan 4.420 nan 0.000 0.267 195 P C -0.254 176.998 177.300 -0.080 0.000 1.200 195 P CA -0.202 62.882 63.100 -0.027 0.000 0.772 195 P CB 0.746 32.443 31.700 -0.006 0.000 0.855 196 G N 1.766 110.499 108.800 -0.112 0.000 3.919 196 G HA2 0.391 4.351 3.960 0.000 0.000 0.284 196 G HA3 0.391 4.351 3.960 0.000 0.000 0.284 196 G C -0.378 174.351 174.900 -0.286 0.000 2.841 196 G CA -0.549 44.424 45.100 -0.212 0.000 0.605 196 G HN 0.550 nan 8.290 nan 0.000 0.337 197 L N -0.412 120.473 121.223 -0.563 0.000 3.624 197 L HA -0.185 4.155 4.340 0.000 0.000 0.425 197 L C 0.776 177.732 176.870 0.143 0.000 1.247 197 L CA 0.036 54.521 54.840 -0.591 0.000 0.861 197 L CB -1.793 40.025 42.059 -0.402 0.000 1.965 197 L HN 0.593 nan 8.230 nan 0.000 0.751 198 V N -1.163 118.973 119.914 0.370 0.000 2.572 198 V HA 0.292 4.412 4.120 0.000 0.000 0.291 198 V C 0.820 177.192 176.094 0.464 0.000 1.039 198 V CA -0.671 61.854 62.300 0.376 0.000 1.055 198 V CB 1.073 33.071 31.823 0.291 0.000 0.969 198 V HN 0.216 nan 8.190 nan 0.000 0.482 199 L N 7.826 129.234 121.223 0.308 0.000 2.417 199 L HA 0.413 4.753 4.340 0.000 0.000 0.268 199 L C -1.542 175.407 176.870 0.131 0.000 1.158 199 L CA -1.098 53.875 54.840 0.222 0.000 0.819 199 L CB -0.122 42.088 42.059 0.251 0.000 1.112 199 L HN 0.522 nan 8.230 nan 0.000 0.458 200 P HA -0.076 nan 4.420 nan 0.000 0.272 200 P C 0.393 177.693 177.300 -0.001 0.000 1.254 200 P CA -0.185 62.868 63.100 -0.077 0.000 0.795 200 P CB 0.489 31.982 31.700 -0.344 0.000 1.022 201 Y N 1.686 121.906 120.300 -0.133 0.000 2.014 201 Y HA -0.332 4.218 4.550 0.000 0.000 0.272 201 Y C 2.576 178.415 175.900 -0.102 0.000 1.164 201 Y CA 2.929 60.880 58.100 -0.248 0.000 1.114 201 Y CB -0.783 37.504 38.460 -0.288 0.000 0.961 201 Y HN 0.368 nan 8.280 nan 0.000 0.489 202 K N -1.409 119.031 120.400 0.067 0.000 2.009 202 K HA -0.260 4.061 4.320 0.000 0.000 0.210 202 K C 1.848 178.567 176.600 0.199 0.000 1.049 202 K CA 2.014 58.367 56.287 0.110 0.000 0.929 202 K CB -1.335 31.262 32.500 0.162 0.000 0.714 202 K HN 0.285 nan 8.250 nan 0.000 0.440 203 Y N 2.208 122.491 120.300 -0.029 0.000 2.193 203 Y HA -0.172 4.379 4.550 0.000 0.000 0.285 203 Y C 2.686 178.588 175.900 0.004 0.000 1.166 203 Y CA 0.795 58.894 58.100 -0.003 0.000 1.181 203 Y CB -0.968 37.487 38.460 -0.009 0.000 0.976 203 Y HN 0.210 nan 8.280 nan 0.000 0.520 204 Q N -0.193 119.658 119.800 0.086 0.000 2.061 204 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 204 Q C 2.676 178.636 176.000 -0.065 0.000 0.984 204 Q CA 1.893 57.687 55.803 -0.015 0.000 0.846 204 Q CB -0.969 27.685 28.738 -0.141 0.000 0.902 204 Q HN 0.510 nan 8.270 nan 0.000 0.421 205 V N 0.361 120.158 119.914 -0.194 0.000 2.287 205 V HA -0.254 3.866 4.120 0.000 0.000 0.248 205 V C 2.270 178.399 176.094 0.058 0.000 1.053 205 V CA 1.506 63.738 62.300 -0.113 0.000 1.027 205 V CB -0.637 31.095 31.823 -0.152 0.000 0.646 205 V HN 0.330 nan 8.190 nan 0.000 0.447 206 L N -0.022 121.284 121.223 0.139 0.000 2.034 206 L HA -0.227 4.113 4.340 0.000 0.000 0.217 206 L C 2.640 179.713 176.870 0.339 0.000 1.077 206 L CA 2.238 57.244 54.840 0.277 0.000 0.769 206 L CB -0.810 41.438 42.059 0.315 0.000 0.890 206 L HN 0.333 nan 8.230 nan 0.000 0.435 207 V N -0.694 119.431 119.914 0.351 0.000 2.490 207 V HA -0.221 3.899 4.120 0.000 0.000 0.250 207 V C 1.562 177.740 176.094 0.141 0.000 1.061 207 V CA 1.116 63.618 62.300 0.336 0.000 1.064 207 V CB -0.555 31.445 31.823 0.295 0.000 0.670 207 V HN 0.455 nan 8.190 nan 0.000 0.461 211 R N 1.710 122.094 120.500 -0.195 0.000 2.369 211 R HA 0.123 4.463 4.340 0.000 0.000 0.200 211 R C -0.017 176.134 176.300 -0.249 0.000 1.046 211 R CA 1.131 57.113 56.100 -0.196 0.000 1.057 211 R CB -0.377 29.896 30.300 -0.045 0.000 0.888 211 R HN 0.283 nan 8.270 nan 0.000 0.474 215 T N 1.175 115.597 114.554 -0.221 0.000 2.737 215 T HA -0.027 4.323 4.350 0.000 0.000 0.265 215 T C 1.871 176.506 174.700 -0.107 0.000 1.038 215 T CA 0.922 62.936 62.100 -0.144 0.000 1.144 215 T CB 0.001 68.784 68.868 -0.141 0.000 0.866 215 T HN 0.162 nan 8.240 nan 0.000 0.434 216 I N 1.476 121.971 120.570 -0.125 0.000 2.202 216 I HA -0.080 4.091 4.170 0.000 0.000 0.242 216 I C 2.779 178.858 176.117 -0.064 0.000 1.091 216 I CA 1.115 62.357 61.300 -0.097 0.000 1.368 216 I CB -1.466 36.459 38.000 -0.124 0.000 1.058 216 I HN 0.179 nan 8.210 nan 0.000 0.410 217 V N 0.015 119.887 119.914 -0.071 0.000 2.427 217 V HA -0.122 3.998 4.120 0.000 0.000 0.248 217 V C 1.879 177.979 176.094 0.010 0.000 1.051 217 V CA 1.279 63.562 62.300 -0.028 0.000 1.048 217 V CB -0.499 31.288 31.823 -0.060 0.000 0.666 217 V HN 0.478 nan 8.190 nan 0.000 0.456 221 H N 1.981 121.047 119.070 -0.006 0.000 2.319 221 H HA -0.114 4.443 4.556 0.000 0.000 0.299 221 H C 1.375 176.703 175.328 0.001 0.000 1.092 221 H CA 2.549 58.599 56.048 0.003 0.000 1.302 221 H CB 0.064 29.833 29.762 0.012 0.000 1.373 221 H HN 0.406 nan 8.280 nan 0.000 0.497 222 N N 0.151 118.957 118.700 0.176 0.000 2.149 222 N HA -0.174 4.566 4.740 0.000 0.000 0.188 222 N C 1.606 177.106 175.510 -0.016 0.000 1.019 222 N CA 1.260 54.367 53.050 0.094 0.000 0.857 222 N CB -0.033 38.513 38.487 0.098 0.000 0.997 222 N HN 0.510 nan 8.380 nan 0.000 0.426 223 R N 0.180 120.669 120.500 -0.017 0.000 2.391 223 R HA 0.308 4.648 4.340 0.000 0.000 0.249 223 R C -0.019 176.249 176.300 -0.052 0.000 0.957 223 R CA 0.024 56.107 56.100 -0.029 0.000 1.093 223 R CB 0.232 30.523 30.300 -0.014 0.000 1.156 223 R HN -0.219 nan 8.270 nan 0.000 0.526 224 S N 0.085 115.726 115.700 -0.100 0.000 3.682 224 S HA -0.207 4.263 4.470 0.000 0.000 0.354 224 S C -0.133 174.428 174.600 -0.065 0.000 1.034 224 S CA 1.243 59.375 58.200 -0.113 0.000 1.084 224 S CB -1.286 61.863 63.200 -0.086 0.000 0.903 224 S HN 0.812 nan 8.310 nan 0.000 0.470 225 E N 0.304 120.478 120.200 -0.045 0.000 2.232 225 E HA 0.465 4.816 4.350 0.000 0.000 0.265 225 E C -0.240 176.358 176.600 -0.003 0.000 1.001 225 E CA -0.628 55.761 56.400 -0.018 0.000 0.870 225 E CB 0.915 30.610 29.700 -0.008 0.000 1.175 225 E HN 0.221 nan 8.360 nan 0.000 0.407 226 T N 1.755 116.312 114.554 0.005 0.000 2.749 226 T HA 0.173 4.523 4.350 0.000 0.000 0.295 226 T C -0.430 174.289 174.700 0.031 0.000 0.936 226 T CA -0.508 61.605 62.100 0.020 0.000 1.060 226 T CB 0.891 69.769 68.868 0.017 0.000 0.904 226 T HN 0.310 nan 8.240 nan 0.000 0.500 227 V N 5.606 125.550 119.914 0.051 0.000 2.304 227 V HA 0.506 4.627 4.120 0.000 0.000 0.262 227 V C 0.332 176.466 176.094 0.066 0.000 1.061 227 V CA -0.371 61.958 62.300 0.049 0.000 0.872 227 V CB -0.340 31.514 31.823 0.052 0.000 1.077 227 V HN 1.024 nan 8.190 nan 0.000 0.480 228 T N 2.537 117.125 114.554 0.057 0.000 2.943 228 T HA 0.403 4.753 4.350 0.000 0.000 0.284 228 T C 0.618 175.382 174.700 0.106 0.000 1.015 228 T CA -0.269 61.886 62.100 0.091 0.000 1.042 228 T CB 1.463 70.371 68.868 0.067 0.000 1.055 228 T HN 0.511 nan 8.240 nan 0.000 0.500 229 F N 2.123 122.086 119.950 0.022 0.000 2.134 229 F HA 0.072 4.599 4.527 0.000 0.000 0.299 229 F C 2.517 178.332 175.800 0.024 0.000 1.097 229 F CA 1.744 59.753 58.000 0.016 0.000 1.264 229 F CB -1.006 37.985 39.000 -0.015 0.000 1.001 229 F HN 0.802 nan 8.300 nan 0.000 0.479 230 A N 0.456 123.216 122.820 -0.100 0.000 1.881 230 A HA -0.361 3.959 4.320 0.000 0.000 0.219 230 A C 2.212 179.659 177.584 -0.228 0.000 1.215 230 A CA 2.484 54.410 52.037 -0.185 0.000 0.648 230 A CB -1.129 17.851 19.000 -0.033 0.000 0.832 230 A HN 0.420 nan 8.150 nan 0.000 0.455 231 K N -0.893 119.432 120.400 -0.126 0.000 2.074 231 K HA -0.122 4.198 4.320 0.000 0.000 0.209 231 K C 1.809 178.327 176.600 -0.138 0.000 1.048 231 K CA 1.709 57.936 56.287 -0.100 0.000 0.926 231 K CB -0.412 32.058 32.500 -0.049 0.000 0.713 231 K HN 0.321 nan 8.250 nan 0.000 0.444 232 V N 0.588 120.392 119.914 -0.183 0.000 2.239 232 V HA -0.228 3.892 4.120 0.000 0.000 0.242 232 V C 2.167 178.138 176.094 -0.205 0.000 1.038 232 V CA 1.805 64.006 62.300 -0.166 0.000 1.002 232 V CB -0.538 31.239 31.823 -0.076 0.000 0.641 232 V HN 0.380 nan 8.190 nan 0.000 0.449 233 K N -0.189 119.981 120.400 -0.383 0.000 2.081 233 K HA -0.398 3.922 4.320 0.000 0.000 0.222 233 K C 2.318 178.837 176.600 -0.136 0.000 1.055 233 K CA 2.764 58.904 56.287 -0.245 0.000 0.954 233 K CB -0.359 31.782 32.500 -0.599 0.000 0.732 233 K HN 0.516 nan 8.250 nan 0.000 0.458 234 Q N -0.732 118.970 119.800 -0.163 0.000 2.124 234 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 234 Q C 2.041 177.987 176.000 -0.090 0.000 0.977 234 Q CA 1.781 57.525 55.803 -0.099 0.000 0.850 234 Q CB -0.215 28.472 28.738 -0.086 0.000 0.901 234 Q HN 0.568 nan 8.270 nan 0.000 0.429 235 G N 0.324 109.058 108.800 -0.109 0.000 2.421 235 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 235 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 235 G C 1.343 176.163 174.900 -0.133 0.000 1.171 235 G CA 0.950 45.986 45.100 -0.107 0.000 0.775 235 G HN 0.383 nan 8.290 nan 0.000 0.543 236 V N -0.315 119.488 119.914 -0.185 0.000 2.719 236 V HA -0.019 4.101 4.120 0.000 0.000 0.252 236 V C 2.388 178.373 176.094 -0.182 0.000 1.065 236 V CA 2.218 64.358 62.300 -0.266 0.000 1.086 236 V CB -0.133 31.356 31.823 -0.557 0.000 0.700 236 V HN 0.471 nan 8.190 nan 0.000 0.467 237 Q N 0.168 119.906 119.800 -0.103 0.000 2.049 237 Q HA -0.061 4.279 4.340 0.000 0.000 0.198 237 Q C 1.186 177.160 176.000 -0.043 0.000 0.971 237 Q CA 1.158 56.937 55.803 -0.040 0.000 0.833 237 Q CB -0.026 28.714 28.738 0.004 0.000 0.896 237 Q HN 0.744 nan 8.270 nan 0.000 0.434 242 K N -0.265 120.151 120.400 0.026 0.000 2.352 242 K HA 0.519 4.839 4.320 0.000 0.000 0.240 242 K C -0.343 176.308 176.600 0.084 0.000 1.017 242 K CA -1.098 55.223 56.287 0.057 0.000 0.851 242 K CB 1.785 34.327 32.500 0.070 0.000 1.261 242 K HN -0.092 nan 8.250 nan 0.000 0.451 243 R N 0.595 121.159 120.500 0.105 0.000 2.811 243 R HA 0.086 4.426 4.340 0.000 0.000 0.265 243 R C -1.130 175.318 176.300 0.246 0.000 1.026 243 R CA 0.449 56.630 56.100 0.135 0.000 1.142 243 R CB 0.259 30.625 30.300 0.110 0.000 1.027 243 R HN 0.545 nan 8.270 nan 0.000 0.465 244 F N 2.301 122.279 119.950 0.048 0.000 3.152 244 F HA 0.269 4.796 4.527 0.000 0.000 0.367 244 F C -1.232 174.659 175.800 0.152 0.000 1.272 244 F CA -0.752 57.292 58.000 0.074 0.000 1.172 244 F CB 1.050 40.072 39.000 0.036 0.000 1.552 244 F HN 0.504 nan 8.300 nan 0.000 0.616 245 E N 2.948 123.013 120.200 -0.226 0.000 2.254 245 E HA 0.251 4.601 4.350 0.000 0.000 0.261 245 E C 1.024 177.398 176.600 -0.376 0.000 1.051 245 E CA -0.337 55.964 56.400 -0.164 0.000 0.902 245 E CB 1.179 30.820 29.700 -0.098 0.000 1.168 245 E HN 0.764 nan 8.360 nan 0.000 0.423 246 E N 1.498 121.479 120.200 -0.365 0.000 2.021 246 E HA -0.324 4.026 4.350 0.000 0.000 0.200 246 E C 1.785 178.127 176.600 -0.429 0.000 1.015 246 E CA 1.676 57.680 56.400 -0.659 0.000 0.824 246 E CB 0.003 29.281 29.700 -0.703 0.000 0.762 246 E HN 0.507 nan 8.360 nan 0.000 0.454 247 R N 0.493 120.818 120.500 -0.292 0.000 2.279 247 R HA -0.302 4.038 4.340 0.000 0.000 0.264 247 R C 1.847 178.053 176.300 -0.156 0.000 1.138 247 R CA 2.378 58.366 56.100 -0.187 0.000 0.981 247 R CB -0.519 29.707 30.300 -0.124 0.000 0.909 247 R HN 0.233 nan 8.270 nan 0.000 0.462 248 N N 0.041 118.611 118.700 -0.216 0.000 2.058 248 N HA -0.123 4.617 4.740 0.000 0.000 0.191 248 N C 1.915 177.410 175.510 -0.025 0.000 1.037 248 N CA 1.738 54.715 53.050 -0.122 0.000 0.848 248 N CB -0.541 37.791 38.487 -0.260 0.000 1.021 248 N HN 0.125 nan 8.380 nan 0.000 0.422 249 V N 1.394 121.208 119.914 -0.167 0.000 2.250 249 V HA -0.259 3.861 4.120 0.000 0.000 0.250 249 V C 2.538 178.617 176.094 -0.025 0.000 1.060 249 V CA 2.195 64.496 62.300 0.002 0.000 1.030 249 V CB -1.537 30.196 31.823 -0.150 0.000 0.643 249 V HN 0.380 nan 8.190 nan 0.000 0.445 250 G N -1.008 107.699 108.800 -0.155 0.000 2.624 250 G HA2 -0.376 3.584 3.960 0.000 0.000 0.221 250 G HA3 -0.376 3.584 3.960 0.000 0.000 0.221 250 G C 1.468 176.376 174.900 0.014 0.000 1.169 250 G CA 1.427 46.465 45.100 -0.103 0.000 0.771 250 G HN 0.599 nan 8.290 nan 0.000 0.598 251 Q N -0.183 119.642 119.800 0.042 0.000 2.020 251 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 251 Q C 2.704 178.811 176.000 0.178 0.000 0.982 251 Q CA 1.263 57.120 55.803 0.089 0.000 0.838 251 Q CB -0.274 28.523 28.738 0.098 0.000 0.899 251 Q HN 0.559 nan 8.270 nan 0.000 0.423 252 I N 1.064 121.811 120.570 0.294 0.000 2.236 252 I HA -0.364 3.806 4.170 0.000 0.000 0.249 252 I C 2.553 178.914 176.117 0.406 0.000 1.102 252 I CA 1.325 62.904 61.300 0.466 0.000 1.365 252 I CB -0.309 38.028 38.000 0.562 0.000 1.051 252 I HN 0.220 nan 8.210 nan 0.000 0.420 253 K N 0.667 121.269 120.400 0.336 0.000 2.001 253 K HA -0.177 4.143 4.320 0.000 0.000 0.208 253 K C 2.070 178.788 176.600 0.196 0.000 1.048 253 K CA 2.133 58.612 56.287 0.319 0.000 0.932 253 K CB -0.209 32.496 32.500 0.341 0.000 0.715 253 K HN 0.228 nan 8.250 nan 0.000 0.437 254 T N 1.044 115.673 114.554 0.126 0.000 2.649 254 T HA -0.184 4.166 4.350 0.000 0.000 0.268 254 T C 1.892 176.606 174.700 0.022 0.000 1.036 254 T CA 1.824 63.958 62.100 0.057 0.000 1.157 254 T CB -0.390 68.490 68.868 0.020 0.000 0.861 254 T HN 0.042 nan 8.240 nan 0.000 0.445 255 V N -0.919 119.006 119.914 0.019 0.000 2.548 255 V HA -0.006 4.114 4.120 0.000 0.000 0.249 255 V C 0.853 176.914 176.094 -0.055 0.000 1.055 255 V CA 0.988 63.202 62.300 -0.142 0.000 1.065 255 V CB -0.344 31.240 31.823 -0.399 0.000 0.681 255 V HN 0.555 nan 8.190 nan 0.000 0.462 256 Y N 0.557 120.832 120.300 -0.043 0.000 2.529 256 Y HA 0.410 4.960 4.550 0.000 0.000 0.319 256 Y C -2.532 173.371 175.900 0.006 0.000 1.063 256 Y CA -3.285 54.787 58.100 -0.046 0.000 1.178 256 Y CB 1.002 39.434 38.460 -0.046 0.000 1.123 256 Y HN 0.266 nan 8.280 nan 0.000 0.625 257 P HA -0.045 nan 4.420 nan 0.000 0.225 257 P C 1.532 178.853 177.300 0.036 0.000 1.156 257 P CA 1.365 64.544 63.100 0.133 0.000 0.787 257 P CB 0.132 31.898 31.700 0.110 0.000 0.802 258 T N -1.981 112.600 114.554 0.045 0.000 3.215 258 T HA 0.008 4.358 4.350 0.000 0.000 0.254 258 T C 1.567 176.109 174.700 -0.263 0.000 1.149 258 T CA 1.116 63.199 62.100 -0.029 0.000 1.042 258 T CB -0.872 68.051 68.868 0.093 0.000 0.966 258 T HN 0.155 nan 8.240 nan 0.000 0.534 259 S N -0.883 114.478 115.700 -0.564 0.000 2.441 259 S HA 0.264 4.734 4.470 0.000 0.000 0.224 259 S C -0.071 174.030 174.600 -0.833 0.000 1.043 259 S CA -0.365 57.216 58.200 -1.032 0.000 0.948 259 S CB -0.151 61.972 63.200 -1.794 0.000 0.810 259 S HN 0.487 nan 8.310 nan 0.000 0.504 260 Y N 0.911 121.002 120.300 -0.349 0.000 2.512 260 Y HA 0.763 5.313 4.550 0.000 0.000 0.348 260 Y C -0.167 175.326 175.900 -0.678 0.000 0.990 260 Y CA -1.529 56.274 58.100 -0.496 0.000 1.033 260 Y CB 1.316 39.392 38.460 -0.639 0.000 1.259 260 Y HN 0.043 nan 8.280 nan 0.000 0.461 261 R N 1.831 122.104 120.500 -0.379 0.000 2.312 261 R HA 0.615 4.955 4.340 0.000 0.000 0.311 261 R C -1.962 174.049 176.300 -0.482 0.000 1.004 261 R CA -0.752 55.134 56.100 -0.357 0.000 0.902 261 R CB 0.079 30.303 30.300 -0.127 0.000 1.073 261 R HN 0.413 nan 8.270 nan 0.000 0.457 262 F N 2.683 122.677 119.950 0.073 0.000 2.483 262 F HA 0.664 5.191 4.527 0.000 0.000 0.329 262 F C 0.495 176.319 175.800 0.041 0.000 1.064 262 F CA -0.598 57.431 58.000 0.049 0.000 0.986 262 F CB 1.606 40.625 39.000 0.032 0.000 1.218 262 F HN 0.293 nan 8.300 nan 0.000 0.484 263 R N 0.239 120.884 120.500 0.242 0.000 2.710 263 R HA 0.333 4.673 4.340 0.000 0.000 0.270 263 R C -1.487 174.896 176.300 0.138 0.000 1.021 263 R CA -1.166 55.025 56.100 0.152 0.000 0.889 263 R CB 2.147 32.518 30.300 0.119 0.000 1.243 263 R HN 0.435 nan 8.270 nan 0.000 0.464 264 Q N 2.055 121.923 119.800 0.113 0.000 2.421 264 Q HA 0.239 4.579 4.340 0.000 0.000 0.242 264 Q C -0.845 175.308 176.000 0.256 0.000 1.024 264 Q CA 0.088 55.982 55.803 0.150 0.000 0.891 264 Q CB 1.611 30.387 28.738 0.064 0.000 1.222 264 Q HN 0.484 nan 8.270 nan 0.000 0.483 265 E N 0.470 120.808 120.200 0.230 0.000 2.232 265 E HA 0.465 4.815 4.350 0.000 0.000 0.264 265 E C -1.010 175.641 176.600 0.084 0.000 0.973 265 E CA -0.613 55.898 56.400 0.185 0.000 0.849 265 E CB 1.910 31.671 29.700 0.102 0.000 1.198 265 E HN 0.558 nan 8.360 nan 0.000 0.407 266 C N 1.761 120.996 119.300 -0.108 0.000 2.408 266 C HA 0.514 4.974 4.460 0.000 0.000 0.321 266 C C -0.765 174.123 174.990 -0.171 0.000 1.245 266 C CA -0.450 58.367 59.018 -0.335 0.000 1.523 266 C CB -0.251 27.004 27.740 -0.809 0.000 2.178 266 C HN 0.877 nan 8.230 nan 0.000 0.488 267 N N 4.949 123.569 118.700 -0.133 0.000 2.733 267 N HA 0.254 4.994 4.740 0.000 0.000 0.271 267 N C -0.692 174.775 175.510 -0.072 0.000 1.720 267 N CA -0.234 52.769 53.050 -0.078 0.000 0.803 267 N CB 0.963 39.428 38.487 -0.036 0.000 1.208 267 N HN 0.640 nan 8.380 nan 0.000 0.498 268 V N 2.754 122.610 119.914 -0.097 0.000 2.814 268 V HA 0.032 4.152 4.120 0.000 0.000 0.307 268 V C -0.713 175.357 176.094 -0.040 0.000 1.089 268 V CA -0.616 61.639 62.300 -0.076 0.000 1.212 268 V CB 0.759 32.521 31.823 -0.102 0.000 0.912 268 V HN 0.538 nan 8.190 nan 0.000 0.497 269 P HA -0.025 nan 4.420 nan 0.000 0.217 269 P C 0.700 178.006 177.300 0.010 0.000 1.154 269 P CA 0.905 64.000 63.100 -0.008 0.000 0.841 269 P CB 0.165 31.861 31.700 -0.007 0.000 0.788 270 T N -1.580 112.979 114.554 0.009 0.000 2.934 270 T HA 0.393 4.743 4.350 0.000 0.000 0.283 270 T C -0.670 174.067 174.700 0.062 0.000 1.005 270 T CA -0.988 61.137 62.100 0.042 0.000 1.041 270 T CB 0.271 69.159 68.868 0.033 0.000 1.042 270 T HN -0.142 nan 8.240 nan 0.000 0.505 271 F N 3.497 123.437 119.950 -0.015 0.000 2.471 271 F HA 0.505 5.032 4.527 0.000 0.000 0.353 271 F C 0.284 176.077 175.800 -0.013 0.000 1.113 271 F CA 0.014 58.006 58.000 -0.014 0.000 1.262 271 F CB 0.344 39.338 39.000 -0.010 0.000 1.146 271 F HN 0.731 nan 8.300 nan 0.000 0.578 272 K N 3.486 123.268 120.400 -1.030 0.000 2.562 272 K HA 0.260 4.580 4.320 0.000 0.000 0.267 272 K C -0.591 175.465 176.600 -0.906 0.000 0.938 272 K CA -0.919 54.895 56.287 -0.789 0.000 0.840 272 K CB 1.425 33.740 32.500 -0.307 0.000 1.390 272 K HN 0.356 nan 8.250 nan 0.000 0.428 273 D N 1.285 121.390 120.400 -0.492 0.000 2.127 273 D HA -0.153 4.487 4.640 0.000 0.000 0.190 273 D C 0.541 176.722 176.300 -0.199 0.000 1.000 273 D CA 2.242 56.090 54.000 -0.255 0.000 0.839 273 D CB 0.022 40.780 40.800 -0.070 0.000 0.955 273 D HN 0.662 nan 8.370 nan 0.000 0.446 274 S N -0.512 115.096 115.700 -0.153 0.000 2.548 274 S HA 0.641 5.111 4.470 0.000 0.000 0.286 274 S C -0.218 174.322 174.600 -0.099 0.000 1.098 274 S CA -1.075 57.068 58.200 -0.096 0.000 0.930 274 S CB 2.138 65.312 63.200 -0.044 0.000 1.070 274 S HN 0.232 nan 8.310 nan 0.000 0.480 275 I N -0.223 120.307 120.570 -0.066 0.000 2.530 275 I HA 0.630 4.800 4.170 0.000 0.000 0.297 275 I C -0.107 176.020 176.117 0.016 0.000 1.011 275 I CA -1.074 60.191 61.300 -0.058 0.000 1.107 275 I CB 1.796 39.730 38.000 -0.109 0.000 1.285 275 I HN 0.726 nan 8.210 nan 0.000 0.436 276 K N 5.272 125.682 120.400 0.017 0.000 2.127 276 K HA 0.318 4.638 4.320 0.000 0.000 0.240 276 K C 0.591 177.277 176.600 0.144 0.000 1.024 276 K CA -0.464 55.859 56.287 0.061 0.000 0.918 276 K CB 1.494 34.012 32.500 0.030 0.000 1.108 276 K HN 0.886 nan 8.250 nan 0.000 0.485 277 R N 0.626 121.210 120.500 0.140 0.000 2.096 277 R HA -0.168 4.172 4.340 0.000 0.000 0.240 277 R C 1.785 178.219 176.300 0.223 0.000 1.139 277 R CA 2.345 58.555 56.100 0.183 0.000 0.952 277 R CB -0.545 29.790 30.300 0.058 0.000 0.854 277 R HN 0.832 nan 8.270 nan 0.000 0.436 278 S N -0.289 115.479 115.700 0.113 0.000 2.653 278 S HA -0.056 4.414 4.470 0.000 0.000 0.233 278 S C 0.694 175.334 174.600 0.065 0.000 0.970 278 S CA 0.907 59.155 58.200 0.080 0.000 0.947 278 S CB 0.072 63.296 63.200 0.040 0.000 0.771 278 S HN 0.336 nan 8.310 nan 0.000 0.538 279 D N -0.049 120.388 120.400 0.062 0.000 2.346 279 D HA 0.168 4.808 4.640 0.000 0.000 0.206 279 D C -0.001 176.203 176.300 -0.160 0.000 1.001 279 D CA 0.303 54.249 54.000 -0.089 0.000 0.871 279 D CB 0.056 40.733 40.800 -0.205 0.000 0.943 279 D HN 0.473 nan 8.370 nan 0.000 0.518 280 Y N 1.189 121.489 120.300 0.001 0.000 2.295 280 Y HA 0.282 4.832 4.550 0.000 0.000 0.331 280 Y C 0.839 176.749 175.900 0.016 0.000 1.311 280 Y CA -0.274 57.831 58.100 0.007 0.000 1.430 280 Y CB 0.717 39.179 38.460 0.002 0.000 1.339 280 Y HN -0.172 nan 8.280 nan 0.000 0.552 281 Q N -0.052 119.867 119.800 0.199 0.000 2.545 281 Q HA 0.299 4.639 4.340 0.000 0.000 0.273 281 Q C -1.820 174.259 176.000 0.131 0.000 0.975 281 Q CA -1.040 54.846 55.803 0.137 0.000 0.876 281 Q CB 1.121 29.930 28.738 0.119 0.000 1.472 281 Q HN 0.563 nan 8.270 nan 0.000 0.389 282 L N 2.719 123.995 121.223 0.088 0.000 2.653 282 L HA 0.092 4.432 4.340 0.000 0.000 0.288 282 L C -0.447 176.520 176.870 0.161 0.000 1.243 282 L CA 1.902 56.791 54.840 0.082 0.000 0.906 282 L CB 0.265 42.295 42.059 -0.049 0.000 1.154 282 L HN 1.034 nan 8.230 nan 0.000 0.498 283 T N 2.777 117.440 114.554 0.181 0.000 2.916 283 T HA 0.626 4.976 4.350 0.000 0.000 0.298 283 T C -0.589 174.240 174.700 0.215 0.000 1.031 283 T CA -0.832 61.373 62.100 0.176 0.000 0.993 283 T CB 1.811 70.756 68.868 0.128 0.000 1.045 283 T HN 0.285 nan 8.240 nan 0.000 0.454 284 I N 2.297 122.968 120.570 0.169 0.000 2.412 284 I HA 0.589 4.759 4.170 0.000 0.000 0.296 284 I C 0.119 176.258 176.117 0.036 0.000 0.987 284 I CA -0.490 60.874 61.300 0.108 0.000 1.180 284 I CB 1.830 39.837 38.000 0.011 0.000 1.340 284 I HN 0.835 nan 8.210 nan 0.000 0.455 285 E N 7.636 127.833 120.200 -0.005 0.000 2.263 285 E HA 0.461 4.811 4.350 0.000 0.000 0.268 285 E C -2.764 173.880 176.600 0.073 0.000 0.884 285 E CA -2.148 54.284 56.400 0.054 0.000 0.766 285 E CB 2.330 32.059 29.700 0.049 0.000 1.196 285 E HN 0.223 nan 8.360 nan 0.000 0.416 286 P HA 0.116 nan 4.420 nan 0.000 0.275 286 P C -0.732 176.508 177.300 -0.100 0.000 1.227 286 P CA -0.508 62.590 63.100 -0.003 0.000 0.781 286 P CB 0.761 32.360 31.700 -0.168 0.000 0.906 287 L N 3.984 125.115 121.223 -0.154 0.000 2.260 287 L HA 0.214 4.554 4.340 0.000 0.000 0.289 287 L C 1.439 178.244 176.870 -0.108 0.000 1.057 287 L CA 0.380 55.148 54.840 -0.120 0.000 0.811 287 L CB 0.215 42.193 42.059 -0.135 0.000 1.184 287 L HN 0.337 nan 8.230 nan 0.000 0.429 288 L N 1.763 122.949 121.223 -0.062 0.000 2.575 288 L HA 0.406 4.746 4.340 0.000 0.000 0.228 288 L C 1.540 178.402 176.870 -0.015 0.000 1.075 288 L CA 0.678 55.494 54.840 -0.040 0.000 0.867 288 L CB -0.091 41.952 42.059 -0.026 0.000 1.097 288 L HN 0.876 nan 8.230 nan 0.000 0.485 289 G N -0.385 108.409 108.800 -0.010 0.000 3.642 289 G HA2 -0.253 3.708 3.960 0.000 0.000 0.205 289 G HA3 -0.253 3.708 3.960 0.000 0.000 0.205 289 G C 0.616 175.519 174.900 0.005 0.000 1.526 289 G CA 0.025 45.124 45.100 -0.003 0.000 1.097 289 G HN 0.171 nan 8.290 nan 0.000 0.596 290 Q N 0.962 120.767 119.800 0.009 0.000 2.618 290 Q HA 0.442 4.782 4.340 0.000 0.000 0.194 290 Q C 0.885 176.894 176.000 0.015 0.000 1.131 290 Q CA 0.769 56.578 55.803 0.012 0.000 0.910 290 Q CB -0.301 28.444 28.738 0.012 0.000 3.508 290 Q HN 0.708 nan 8.270 nan 0.000 0.473 296 T N -0.014 114.569 114.554 0.049 0.000 2.637 296 T HA 0.709 5.059 4.350 0.000 0.000 0.303 296 T C -2.019 172.773 174.700 0.154 0.000 1.288 296 T CA -0.192 61.965 62.100 0.095 0.000 1.040 296 T CB 1.553 70.489 68.868 0.112 0.000 1.644 296 T HN 0.594 nan 8.240 nan 0.000 0.480 297 Q N 1.395 121.300 119.800 0.174 0.000 2.295 297 Q HA 0.367 4.707 4.340 0.000 0.000 0.268 297 Q C -1.474 174.593 176.000 0.112 0.000 1.010 297 Q CA -0.430 55.478 55.803 0.175 0.000 0.856 297 Q CB 2.349 31.138 28.738 0.085 0.000 1.349 297 Q HN 0.639 nan 8.270 nan 0.000 0.412 298 L N 3.534 124.815 121.223 0.096 0.000 2.334 298 L HA 0.212 4.552 4.340 0.000 0.000 0.286 298 L C 0.503 177.384 176.870 0.018 0.000 1.108 298 L CA 0.079 54.920 54.840 0.001 0.000 0.875 298 L CB 0.500 42.523 42.059 -0.060 0.000 1.246 298 L HN 0.669 nan 8.230 nan 0.000 0.439 299 T N 0.216 114.779 114.554 0.015 0.000 2.899 299 T HA 0.378 4.729 4.350 0.000 0.000 0.284 299 T C 1.403 176.109 174.700 0.011 0.000 1.004 299 T CA -0.113 61.997 62.100 0.017 0.000 1.043 299 T CB 1.823 70.702 68.868 0.019 0.000 1.013 299 T HN 0.549 nan 8.240 nan 0.000 0.518 300 A N 1.918 124.744 122.820 0.010 0.000 1.915 300 A HA -0.163 4.158 4.320 0.000 0.000 0.220 300 A C 2.461 180.053 177.584 0.014 0.000 1.198 300 A CA 2.812 54.854 52.037 0.009 0.000 0.647 300 A CB -2.056 16.949 19.000 0.008 0.000 0.825 300 A HN 0.970 nan 8.150 nan 0.000 0.456 301 T N -0.215 114.349 114.554 0.017 0.000 2.635 301 T HA -0.255 4.096 4.350 0.000 0.000 0.267 301 T C 2.033 176.750 174.700 0.029 0.000 1.040 301 T CA 2.025 64.138 62.100 0.021 0.000 1.156 301 T CB -0.942 67.938 68.868 0.019 0.000 0.863 301 T HN 0.853 nan 8.240 nan 0.000 0.430 302 C N 0.933 120.248 119.300 0.025 0.000 2.485 302 C HA 0.344 4.804 4.460 0.000 0.000 0.278 302 C C 2.498 177.516 174.990 0.047 0.000 1.356 302 C CA -0.611 58.428 59.018 0.036 0.000 1.747 302 C CB -1.769 25.985 27.740 0.024 0.000 2.001 302 C HN 0.433 nan 8.230 nan 0.000 0.501 303 L N 0.351 121.587 121.223 0.023 0.000 2.064 303 L HA -0.213 4.127 4.340 0.000 0.000 0.216 303 L C 2.649 179.550 176.870 0.052 0.000 1.077 303 L CA 1.712 56.562 54.840 0.015 0.000 0.766 303 L CB -0.289 41.765 42.059 -0.009 0.000 0.890 303 L HN 0.323 nan 8.230 nan 0.000 0.435 304 L N -1.325 119.930 121.223 0.053 0.000 2.179 304 L HA -0.156 4.184 4.340 0.000 0.000 0.208 304 L C 2.493 179.417 176.870 0.090 0.000 1.096 304 L CA 1.346 56.225 54.840 0.065 0.000 0.779 304 L CB -0.207 41.879 42.059 0.044 0.000 0.922 304 L HN 0.277 nan 8.230 nan 0.000 0.443 305 Q N -1.047 118.805 119.800 0.087 0.000 2.096 305 Q HA -0.142 4.198 4.340 0.000 0.000 0.197 305 Q C 2.261 178.346 176.000 0.141 0.000 0.964 305 Q CA 1.101 56.957 55.803 0.089 0.000 0.838 305 Q CB -0.154 28.627 28.738 0.071 0.000 0.906 305 Q HN 0.410 nan 8.270 nan 0.000 0.444 306 R N 0.686 121.309 120.500 0.205 0.000 2.103 306 R HA -0.139 4.201 4.340 0.000 0.000 0.242 306 R C 2.361 178.919 176.300 0.431 0.000 1.142 306 R CA 1.337 57.669 56.100 0.386 0.000 0.960 306 R CB -0.268 30.260 30.300 0.380 0.000 0.858 306 R HN 0.159 nan 8.270 nan 0.000 0.439 307 R N 0.899 121.610 120.500 0.351 0.000 2.080 307 R HA -0.196 4.144 4.340 0.000 0.000 0.236 307 R C 2.381 178.817 176.300 0.226 0.000 1.137 307 R CA 1.993 58.296 56.100 0.338 0.000 0.943 307 R CB -0.127 30.296 30.300 0.206 0.000 0.846 307 R HN 0.402 nan 8.270 nan 0.000 0.431 308 Q N -0.362 119.519 119.800 0.135 0.000 2.096 308 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 308 Q C 2.173 178.179 176.000 0.011 0.000 0.982 308 Q CA 1.772 57.616 55.803 0.070 0.000 0.850 308 Q CB -0.150 28.614 28.738 0.044 0.000 0.901 308 Q HN 0.219 nan 8.270 nan 0.000 0.422 309 V N 0.622 120.515 119.914 -0.036 0.000 2.343 309 V HA -0.241 3.879 4.120 0.000 0.000 0.247 309 V C 1.940 177.831 176.094 -0.337 0.000 1.051 309 V CA 1.806 63.974 62.300 -0.220 0.000 1.036 309 V CB -0.651 30.965 31.823 -0.345 0.000 0.654 309 V HN 0.273 nan 8.190 nan 0.000 0.451 310 F N 1.056 120.761 119.950 -0.408 0.000 2.113 310 F HA -0.123 4.404 4.527 0.000 0.000 0.297 310 F C 2.621 178.283 175.800 -0.230 0.000 1.103 310 F CA 2.024 59.751 58.000 -0.455 0.000 1.248 310 F CB -0.216 38.455 39.000 -0.550 0.000 0.999 310 F HN -0.075 nan 8.300 nan 0.000 0.475 311 R N 0.164 120.711 120.500 0.078 0.000 2.103 311 R HA -0.264 4.077 4.340 0.000 0.000 0.234 311 R C 2.304 178.559 176.300 -0.076 0.000 1.132 311 R CA 2.240 58.362 56.100 0.037 0.000 0.925 311 R CB -0.611 29.750 30.300 0.101 0.000 0.842 311 R HN 0.194 nan 8.270 nan 0.000 0.430 312 Q N 0.567 120.317 119.800 -0.082 0.000 2.096 312 Q HA -0.195 4.145 4.340 0.000 0.000 0.208 312 Q C 1.698 177.616 176.000 -0.136 0.000 0.993 312 Q CA 2.460 58.210 55.803 -0.088 0.000 0.862 312 Q CB -0.512 28.175 28.738 -0.085 0.000 0.915 312 Q HN 0.559 nan 8.270 nan 0.000 0.416 313 N N -0.876 117.670 118.700 -0.256 0.000 2.223 313 N HA -0.146 4.594 4.740 0.000 0.000 0.185 313 N C 1.164 176.523 175.510 -0.251 0.000 1.016 313 N CA 0.448 53.334 53.050 -0.274 0.000 0.863 313 N CB -0.016 38.233 38.487 -0.397 0.000 0.983 313 N HN 0.085 nan 8.380 nan 0.000 0.429 314 L N 0.806 121.850 121.223 -0.299 0.000 2.007 314 L HA -0.061 4.279 4.340 0.000 0.000 0.205 314 L C 2.285 179.185 176.870 0.051 0.000 1.073 314 L CA 1.094 55.809 54.840 -0.209 0.000 0.744 314 L CB -1.062 40.855 42.059 -0.237 0.000 0.898 314 L HN -0.026 nan 8.230 nan 0.000 0.435 315 V N -0.229 119.733 119.914 0.081 0.000 2.277 315 V HA -0.350 3.770 4.120 0.000 0.000 0.253 315 V C 2.603 178.802 176.094 0.175 0.000 1.067 315 V CA 2.091 64.502 62.300 0.185 0.000 1.047 315 V CB -0.588 31.316 31.823 0.135 0.000 0.649 315 V HN 0.406 nan 8.190 nan 0.000 0.447 316 E N -0.234 120.011 120.200 0.075 0.000 2.106 316 E HA -0.172 4.178 4.350 0.000 0.000 0.192 316 E C 2.280 178.920 176.600 0.067 0.000 0.984 316 E CA 1.058 57.495 56.400 0.062 0.000 0.806 316 E CB -0.227 29.474 29.700 0.002 0.000 0.750 316 E HN 0.434 nan 8.360 nan 0.000 0.458 317 R N -0.753 119.779 120.500 0.054 0.000 2.091 317 R HA -0.097 4.243 4.340 0.000 0.000 0.238 317 R C 2.173 178.545 176.300 0.121 0.000 1.136 317 R CA 1.323 57.471 56.100 0.080 0.000 0.959 317 R CB -0.369 29.986 30.300 0.092 0.000 0.856 317 R HN 0.085 nan 8.270 nan 0.000 0.437 318 V N 0.424 120.417 119.914 0.132 0.000 2.244 318 V HA -0.243 3.877 4.120 0.000 0.000 0.244 318 V C 2.037 178.107 176.094 -0.041 0.000 1.042 318 V CA 1.809 64.104 62.300 -0.008 0.000 1.006 318 V CB -0.463 31.274 31.823 -0.143 0.000 0.641 318 V HN 0.283 nan 8.190 nan 0.000 0.446 319 K N -0.165 120.296 120.400 0.102 0.000 2.137 319 K HA -0.355 3.965 4.320 0.000 0.000 0.216 319 K C 2.151 178.835 176.600 0.141 0.000 1.052 319 K CA 2.615 59.034 56.287 0.220 0.000 0.939 319 K CB -0.265 32.370 32.500 0.224 0.000 0.724 319 K HN 0.575 nan 8.250 nan 0.000 0.465 320 E N -0.390 119.868 120.200 0.098 0.000 2.031 320 E HA -0.232 4.118 4.350 0.000 0.000 0.193 320 E C 2.122 178.770 176.600 0.080 0.000 0.994 320 E CA 1.347 57.793 56.400 0.077 0.000 0.800 320 E CB 0.104 29.841 29.700 0.062 0.000 0.752 320 E HN 0.243 nan 8.360 nan 0.000 0.447 321 Q N -0.202 119.659 119.800 0.101 0.000 2.135 321 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 321 Q C 2.081 178.184 176.000 0.171 0.000 0.981 321 Q CA 1.379 57.279 55.803 0.161 0.000 0.856 321 Q CB -0.669 28.196 28.738 0.212 0.000 0.902 321 Q HN 0.556 nan 8.270 nan 0.000 0.425 322 H N 0.925 119.888 119.070 -0.178 0.000 2.265 322 H HA -0.149 4.407 4.556 0.000 0.000 0.295 322 H C 2.177 177.423 175.328 -0.137 0.000 1.084 322 H CA 2.058 57.752 56.048 -0.589 0.000 1.261 322 H CB 0.279 29.692 29.762 -0.582 0.000 1.360 322 H HN 0.151 nan 8.280 nan 0.000 0.487 323 K N 0.172 120.545 120.400 -0.045 0.000 2.059 323 K HA -0.156 4.164 4.320 0.000 0.000 0.212 323 K C 2.203 178.763 176.600 -0.066 0.000 1.050 323 K CA 1.923 58.176 56.287 -0.056 0.000 0.927 323 K CB -0.092 32.417 32.500 0.014 0.000 0.714 323 K HN 0.120 nan 8.250 nan 0.000 0.447 324 V N 0.784 120.700 119.914 0.002 0.000 2.515 324 V HA -0.201 3.919 4.120 0.000 0.000 0.250 324 V C 1.959 178.072 176.094 0.033 0.000 1.058 324 V CA 1.724 64.039 62.300 0.024 0.000 1.064 324 V CB -0.609 31.254 31.823 0.066 0.000 0.675 324 V HN 0.346 nan 8.190 nan 0.000 0.461 325 F N 0.528 120.427 119.950 -0.085 0.000 2.084 325 F HA -0.125 4.403 4.527 0.000 0.000 0.296 325 F C 1.985 177.680 175.800 -0.175 0.000 1.111 325 F CA 1.488 59.445 58.000 -0.072 0.000 1.224 325 F CB -0.405 38.616 39.000 0.035 0.000 0.991 325 F HN 0.049 nan 8.300 nan 0.000 0.471 326 L N 0.954 121.923 121.223 -0.424 0.000 2.129 326 L HA -0.190 4.150 4.340 0.000 0.000 0.212 326 L C 2.714 179.381 176.870 -0.338 0.000 1.087 326 L CA 1.827 56.385 54.840 -0.469 0.000 0.757 326 L CB -1.760 40.093 42.059 -0.343 0.000 0.896 326 L HN 0.305 nan 8.230 nan 0.000 0.434 327 A N -1.047 121.636 122.820 -0.227 0.000 1.940 327 A HA -0.234 4.086 4.320 0.000 0.000 0.219 327 A C 2.481 179.955 177.584 -0.183 0.000 1.176 327 A CA 2.134 54.076 52.037 -0.159 0.000 0.631 327 A CB -0.715 18.229 19.000 -0.093 0.000 0.814 327 A HN 0.567 nan 8.150 nan 0.000 0.446 328 S N -0.689 114.862 115.700 -0.248 0.000 2.458 328 S HA 0.219 4.689 4.470 0.000 0.000 0.223 328 S C 0.771 175.216 174.600 -0.259 0.000 1.019 328 S CA -0.229 57.843 58.200 -0.213 0.000 0.937 328 S CB -0.718 62.382 63.200 -0.166 0.000 0.788 328 S HN 0.381 nan 8.310 nan 0.000 0.511 329 L N 2.868 123.844 121.223 -0.411 0.000 2.529 329 L HA 0.041 4.381 4.340 0.000 0.000 0.287 329 L C 1.983 178.732 176.870 -0.202 0.000 1.241 329 L CA 0.053 54.674 54.840 -0.365 0.000 0.857 329 L CB -0.164 41.599 42.059 -0.493 0.000 1.113 329 L HN 0.242 nan 8.230 nan 0.000 0.504 330 N N 3.130 121.747 118.700 -0.139 0.000 2.122 330 N HA -0.177 4.563 4.740 0.000 0.000 0.190 330 N C -1.812 173.652 175.510 -0.076 0.000 0.966 330 N CA 1.652 54.653 53.050 -0.082 0.000 0.891 330 N CB -1.321 37.137 38.487 -0.049 0.000 1.065 330 N HN 0.474 nan 8.380 nan 0.000 0.704 331 P HA 0.379 nan 4.420 nan 0.000 0.292 331 P C -2.383 174.863 177.300 -0.090 0.000 1.326 331 P CA -1.222 61.839 63.100 -0.064 0.000 0.787 331 P CB 1.031 32.705 31.700 -0.043 0.000 0.903 335 V N -1.146 118.778 119.914 0.016 0.000 2.808 335 V HA 0.818 4.938 4.120 0.000 0.000 0.308 335 V C -2.995 173.122 176.094 0.039 0.000 1.099 335 V CA -2.325 59.995 62.300 0.033 0.000 0.920 335 V CB 1.356 33.211 31.823 0.054 0.000 1.014 335 V HN 0.685 nan 8.190 nan 0.000 0.425 336 P HA 0.146 nan 4.420 nan 0.000 0.260 336 P C 0.085 177.405 177.300 0.034 0.000 1.185 336 P CA 0.313 63.427 63.100 0.024 0.000 0.763 336 P CB 0.454 32.162 31.700 0.013 0.000 0.776 337 D N 2.273 122.699 120.400 0.043 0.000 2.133 337 D HA -0.224 4.416 4.640 0.000 0.000 0.192 337 D C 1.386 177.702 176.300 0.027 0.000 1.001 337 D CA 1.683 55.715 54.000 0.053 0.000 0.844 337 D CB -0.466 40.366 40.800 0.053 0.000 0.944 337 D HN 0.537 nan 8.370 nan 0.000 0.447 338 D N 0.479 120.888 120.400 0.015 0.000 2.190 338 D HA -0.226 4.414 4.640 0.000 0.000 0.200 338 D C 1.715 178.011 176.300 -0.007 0.000 0.992 338 D CA 1.029 55.030 54.000 0.002 0.000 0.854 338 D CB -0.454 40.346 40.800 0.001 0.000 0.936 338 D HN 0.360 nan 8.370 nan 0.000 0.462 339 Q N -0.505 119.293 119.800 -0.004 0.000 2.339 339 Q HA 0.091 4.431 4.340 0.000 0.000 0.205 339 Q C 0.791 176.773 176.000 -0.030 0.000 0.925 339 Q CA -0.535 55.260 55.803 -0.013 0.000 0.898 339 Q CB 0.266 29.002 28.738 -0.004 0.000 1.013 339 Q HN 0.140 nan 8.270 nan 0.000 0.504 340 L N -0.265 120.941 121.223 -0.029 0.000 2.484 340 L HA -0.170 4.170 4.340 0.000 0.000 0.297 340 L C 0.847 177.624 176.870 -0.154 0.000 1.292 340 L CA 1.650 56.447 54.840 -0.072 0.000 0.827 340 L CB 0.458 42.481 42.059 -0.059 0.000 1.077 340 L HN 0.015 nan 8.230 nan 0.000 0.560 341 T N 0.724 115.129 114.554 -0.248 0.000 3.231 341 T HA 0.306 4.657 4.350 0.000 0.000 0.269 341 T C -0.148 174.317 174.700 -0.391 0.000 0.849 341 T CA -0.261 61.682 62.100 -0.261 0.000 0.837 341 T CB 0.260 69.038 68.868 -0.150 0.000 1.254 341 T HN 0.536 nan 8.240 nan 0.000 0.640 342 R N -0.561 119.630 120.500 -0.515 0.000 2.664 342 R HA 0.343 4.683 4.340 0.000 0.000 0.260 342 R C -1.908 174.068 176.300 -0.539 0.000 1.062 342 R CA -0.765 55.006 56.100 -0.547 0.000 0.902 342 R CB 1.477 31.640 30.300 -0.229 0.000 1.258 342 R HN 0.127 nan 8.270 nan 0.000 0.465 343 W N 2.034 123.282 121.300 -0.087 0.000 2.215 343 W HA 0.281 4.941 4.660 0.000 0.000 0.342 343 W C 0.928 177.562 176.519 0.192 0.000 1.237 343 W CA -0.480 56.785 57.345 -0.134 0.000 1.283 343 W CB 0.335 29.814 29.460 0.031 0.000 1.131 343 W HN 0.321 nan 8.180 nan 0.000 0.606 344 H N 4.418 123.905 119.070 0.695 0.000 3.094 344 H HA -0.052 4.504 4.556 0.000 0.000 0.320 344 H C -1.259 174.323 175.328 0.423 0.000 1.000 344 H CA -0.380 55.972 56.048 0.507 0.000 1.413 344 H CB 1.194 31.310 29.762 0.589 0.000 1.405 344 H HN 0.136 nan 8.280 nan 0.000 0.586 345 P HA -0.111 nan 4.420 nan 0.000 0.225 345 P C 1.069 178.441 177.300 0.119 0.000 1.148 345 P CA 1.135 64.234 63.100 -0.003 0.000 0.779 345 P CB 0.067 31.699 31.700 -0.113 0.000 0.780 346 R N -1.948 118.736 120.500 0.306 0.000 2.388 346 R HA 0.126 4.466 4.340 0.000 0.000 0.247 346 R C 1.676 178.119 176.300 0.238 0.000 0.931 346 R CA -0.272 56.076 56.100 0.413 0.000 1.082 346 R CB -0.600 30.089 30.300 0.648 0.000 1.135 346 R HN -0.031 nan 8.270 nan 0.000 0.525 347 F N 1.637 121.564 119.950 -0.038 0.000 2.031 347 F HA -0.092 4.435 4.527 0.000 0.000 0.295 347 F C 0.694 176.184 175.800 -0.516 0.000 1.133 347 F CA 1.738 59.392 58.000 -0.577 0.000 1.188 347 F CB -0.064 38.879 39.000 -0.096 0.000 0.974 347 F HN 0.230 nan 8.300 nan 0.000 0.473 348 N N -1.141 117.244 118.700 -0.524 0.000 3.050 348 N HA -0.161 4.579 4.740 0.000 0.000 0.249 348 N C 0.454 175.369 175.510 -0.992 0.000 1.096 348 N CA 0.607 53.297 53.050 -0.600 0.000 0.669 348 N CB -1.539 36.683 38.487 -0.442 0.000 1.013 348 N HN 0.101 nan 8.380 nan 0.000 0.569 349 V N 0.566 119.954 119.914 -0.878 0.000 2.233 349 V HA -0.300 3.820 4.120 0.000 0.000 0.252 349 V C 1.686 177.437 176.094 -0.571 0.000 1.063 349 V CA 2.451 64.287 62.300 -0.774 0.000 1.032 349 V CB -0.308 31.308 31.823 -0.346 0.000 0.645 349 V HN 0.592 nan 8.190 nan 0.000 0.446 350 D N -0.869 119.303 120.400 -0.381 0.000 2.371 350 D HA -0.082 4.558 4.640 0.000 0.000 0.234 350 D C 1.844 177.943 176.300 -0.335 0.000 1.049 350 D CA 0.334 54.156 54.000 -0.297 0.000 0.907 350 D CB 0.155 40.832 40.800 -0.206 0.000 0.891 350 D HN 0.625 nan 8.370 nan 0.000 0.531 351 E N 1.433 121.392 120.200 -0.401 0.000 2.013 351 E HA -0.104 4.247 4.350 0.000 0.000 0.196 351 E C 0.814 177.234 176.600 -0.300 0.000 0.964 351 E CA 0.583 56.784 56.400 -0.333 0.000 0.854 351 E CB -0.068 29.422 29.700 -0.351 0.000 0.816 351 E HN 0.010 nan 8.360 nan 0.000 0.489 352 V N 0.516 120.240 119.914 -0.316 0.000 3.424 352 V HA -0.155 3.965 4.120 0.000 0.000 0.310 352 V C -2.446 173.566 176.094 -0.136 0.000 2.112 352 V CA 0.079 62.237 62.300 -0.236 0.000 2.070 352 V CB -1.445 30.162 31.823 -0.360 0.000 1.384 352 V HN 0.384 nan 8.190 nan 0.000 0.472 353 P HA 0.186 nan 4.420 nan 0.000 0.269 353 P C -0.047 177.317 177.300 0.107 0.000 1.215 353 P CA 0.020 63.136 63.100 0.026 0.000 0.780 353 P CB 0.418 32.143 31.700 0.042 0.000 0.898 354 D N 1.009 121.456 120.400 0.079 0.000 2.364 354 D HA 0.041 4.681 4.640 0.000 0.000 0.236 354 D C 0.297 176.659 176.300 0.104 0.000 1.221 354 D CA 0.545 54.610 54.000 0.109 0.000 0.891 354 D CB 0.471 41.303 40.800 0.053 0.000 1.190 354 D HN 0.149 nan 8.370 nan 0.000 0.449 355 I N 2.066 122.683 120.570 0.079 0.000 2.315 355 I HA 0.042 4.212 4.170 0.000 0.000 0.291 355 I C 0.613 176.735 176.117 0.010 0.000 1.006 355 I CA -0.438 60.864 61.300 0.004 0.000 1.265 355 I CB 0.642 38.604 38.000 -0.063 0.000 1.387 355 I HN 0.089 nan 8.210 nan 0.000 0.475 356 E N 8.402 128.603 120.200 0.000 0.000 2.257 356 E HA 0.203 4.553 4.350 0.000 0.000 0.278 356 E C -2.149 174.449 176.600 -0.003 0.000 1.049 356 E CA -1.859 54.541 56.400 -0.001 0.000 0.876 356 E CB 0.615 30.313 29.700 -0.002 0.000 1.035 356 E HN 0.245 nan 8.360 nan 0.000 0.419 357 P HA -0.002 nan 4.420 nan 0.000 0.266 357 P C -0.433 176.854 177.300 -0.021 0.000 1.215 357 P CA -0.034 63.055 63.100 -0.018 0.000 0.763 357 P CB 0.441 32.114 31.700 -0.045 0.000 0.806 358 A N 3.831 126.649 122.820 -0.005 0.000 2.507 358 A HA 0.020 4.340 4.320 0.000 0.000 0.235 358 A C 0.628 178.194 177.584 -0.031 0.000 1.070 358 A CA -0.145 51.893 52.037 0.001 0.000 0.768 358 A CB -0.169 18.856 19.000 0.041 0.000 1.011 358 A HN 0.594 nan 8.150 nan 0.000 0.502 359 E N 0.027 120.213 120.200 -0.023 0.000 2.383 359 E HA 0.431 4.781 4.350 0.000 0.000 0.264 359 E C -1.067 175.500 176.600 -0.054 0.000 1.050 359 E CA 0.006 56.380 56.400 -0.044 0.000 0.896 359 E CB 0.440 30.124 29.700 -0.027 0.000 0.982 359 E HN 0.527 nan 8.360 nan 0.000 0.424 360 L N 4.342 125.509 121.223 -0.094 0.000 2.381 360 L HA 0.381 4.721 4.340 0.000 0.000 0.268 360 L C -2.179 174.642 176.870 -0.082 0.000 0.997 360 L CA -2.386 52.378 54.840 -0.126 0.000 0.818 360 L CB 2.024 43.922 42.059 -0.269 0.000 1.310 360 L HN 0.452 nan 8.230 nan 0.000 0.416 361 P HA -0.043 nan 4.420 nan 0.000 0.256 361 P C -1.108 176.161 177.300 -0.051 0.000 1.173 361 P CA 0.140 63.232 63.100 -0.014 0.000 0.768 361 P CB 0.300 32.027 31.700 0.045 0.000 0.758 362 Q N 3.966 123.729 119.800 -0.061 0.000 2.226 362 Q HA 0.438 4.778 4.340 0.000 0.000 0.256 362 Q C -2.101 173.842 176.000 -0.096 0.000 0.962 362 Q CA -2.313 53.445 55.803 -0.076 0.000 0.887 362 Q CB 0.048 28.741 28.738 -0.075 0.000 1.282 362 Q HN 0.311 nan 8.270 nan 0.000 0.449 363 P HA 0.033 nan 4.420 nan 0.000 0.267 363 P C -2.267 174.889 177.300 -0.240 0.000 1.195 363 P CA -0.413 62.566 63.100 -0.202 0.000 0.773 363 P CB -0.231 31.404 31.700 -0.109 0.000 0.837 364 P HA 0.324 nan 4.420 nan 0.000 0.281 364 P C -2.092 175.093 177.300 -0.192 0.000 1.281 364 P CA -0.915 62.026 63.100 -0.265 0.000 0.811 364 P CB 1.883 33.399 31.700 -0.305 0.000 1.154 365 V N 0.000 119.846 119.914 -0.114 0.000 2.409 365 V HA 0.000 4.120 4.120 0.000 0.000 0.244 365 V CA 0.000 62.262 62.300 -0.064 0.000 1.235 365 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556