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 1k3z_1_A DATA FIRST_RESID 191 DATA SEQUENCE TAELKICRVN RNSGSCLGGD EIFLLCDKVQ KEDIEVYFTG PGWEARGSFS DATA SEQUENCE QADVHRQVAI VFRTPPYADP SLQAPVRVSM QLRRPSDREL SEPMEFQYLP DATA SEQUENCE DTDDRHRIEE KRKRTYETFK SIMKKSPFNG 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 191 T HA 0.000 nan 4.350 nan 0.000 0.228 191 T C 0.000 174.696 174.700 -0.006 0.000 1.109 191 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 191 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 192 A N 1.739 124.555 122.820 -0.007 0.000 2.346 192 A HA 0.725 5.046 4.320 0.001 0.000 0.252 192 A C 0.264 177.844 177.584 -0.007 0.000 1.089 192 A CA -0.245 51.788 52.037 -0.007 0.000 0.797 192 A CB 0.528 19.524 19.000 -0.007 0.000 1.047 192 A HN 0.703 nan 8.150 nan 0.000 0.494 193 E N 0.829 121.026 120.200 -0.006 0.000 2.263 193 E HA 0.443 4.794 4.350 0.001 0.000 0.268 193 E C -1.340 175.257 176.600 -0.005 0.000 0.884 193 E CA -0.734 55.663 56.400 -0.005 0.000 0.766 193 E CB 0.905 30.603 29.700 -0.003 0.000 1.196 193 E HN 0.517 nan 8.360 nan 0.000 0.416 194 L N 3.676 124.895 121.223 -0.007 0.000 2.397 194 L HA 0.404 4.745 4.340 0.001 0.000 0.271 194 L C -0.095 176.772 176.870 -0.005 0.000 1.148 194 L CA 0.358 55.194 54.840 -0.007 0.000 0.825 194 L CB 0.683 42.735 42.059 -0.012 0.000 1.117 194 L HN 0.635 nan 8.230 nan 0.000 0.456 195 K N 3.600 123.999 120.400 -0.003 0.000 2.589 195 K HA 0.452 4.773 4.320 0.001 0.000 0.253 195 K C -1.355 175.246 176.600 0.003 0.000 0.974 195 K CA -0.480 55.807 56.287 -0.000 0.000 0.835 195 K CB 1.456 33.958 32.500 0.003 0.000 1.272 195 K HN 0.458 nan 8.250 nan 0.000 0.444 196 I N 4.817 125.388 120.570 0.003 0.000 2.342 196 I HA 0.117 4.288 4.170 0.001 0.000 0.291 196 I C 0.777 176.903 176.117 0.016 0.000 1.010 196 I CA -0.730 60.577 61.300 0.011 0.000 1.308 196 I CB 1.096 39.100 38.000 0.007 0.000 1.400 196 I HN 0.790 nan 8.210 nan 0.000 0.488 197 C N 4.411 123.725 119.300 0.023 0.000 2.513 197 C HA 0.238 4.698 4.460 0.001 0.000 0.292 197 C C 1.122 176.128 174.990 0.028 0.000 1.359 197 C CA 0.041 59.073 59.018 0.023 0.000 1.778 197 C CB -0.275 27.479 27.740 0.024 0.000 2.180 197 C HN 0.759 nan 8.230 nan 0.000 0.509 198 R N -0.438 120.085 120.500 0.038 0.000 2.680 198 R HA 0.628 4.969 4.340 0.001 0.000 0.269 198 R C -2.224 174.113 176.300 0.061 0.000 1.026 198 R CA -0.141 55.984 56.100 0.042 0.000 0.889 198 R CB 1.623 31.945 30.300 0.037 0.000 1.241 198 R HN 0.070 nan 8.270 nan 0.000 0.463 199 V N 3.410 123.360 119.914 0.060 0.000 2.876 199 V HA 0.259 4.379 4.120 0.001 0.000 0.312 199 V C 0.390 176.517 176.094 0.055 0.000 1.085 199 V CA -0.833 61.514 62.300 0.079 0.000 0.945 199 V CB 2.008 33.891 31.823 0.100 0.000 1.017 199 V HN 0.968 nan 8.190 nan 0.000 0.428 200 N N 2.622 121.355 118.700 0.055 0.000 2.412 200 N HA 0.023 4.763 4.740 0.001 0.000 0.184 200 N C 0.284 175.797 175.510 0.005 0.000 1.101 200 N CA -0.086 52.967 53.050 0.005 0.000 0.881 200 N CB 0.598 39.055 38.487 -0.050 0.000 0.969 200 N HN 0.850 nan 8.380 nan 0.000 0.459 201 R N -1.599 118.926 120.500 0.042 0.000 2.604 201 R HA 0.323 4.664 4.340 0.001 0.000 0.261 201 R C -1.541 174.802 176.300 0.073 0.000 1.080 201 R CA -0.628 55.493 56.100 0.035 0.000 0.917 201 R CB 0.123 30.446 30.300 0.039 0.000 1.252 201 R HN -0.189 nan 8.270 nan 0.000 0.456 202 N N 0.367 119.050 118.700 -0.028 0.000 2.234 202 N HA 0.098 4.839 4.740 0.001 0.000 0.227 202 N C -1.082 174.107 175.510 -0.535 0.000 1.151 202 N CA -0.018 52.966 53.050 -0.109 0.000 0.865 202 N CB 0.928 39.363 38.487 -0.087 0.000 1.066 202 N HN 0.703 nan 8.380 nan 0.000 0.515 203 S N -1.433 113.932 115.700 -0.559 0.000 2.547 203 S HA 0.848 5.319 4.470 0.001 0.000 0.270 203 S C -0.427 173.950 174.600 -0.371 0.000 1.150 203 S CA -0.780 56.937 58.200 -0.805 0.000 0.850 203 S CB 2.378 65.328 63.200 -0.417 0.000 1.118 203 S HN 0.071 nan 8.310 nan 0.000 0.461 204 G N 0.271 108.929 108.800 -0.236 0.000 2.554 204 G HA2 0.600 4.561 3.960 0.001 0.000 0.306 204 G HA3 0.600 4.561 3.960 0.001 0.000 0.306 204 G C -1.059 173.962 174.900 0.202 0.000 1.320 204 G CA -0.165 45.011 45.100 0.128 0.000 0.800 204 G HN 1.176 nan 8.290 nan 0.000 0.481 205 S N -1.274 114.570 115.700 0.239 0.000 2.576 205 S HA 0.221 4.692 4.470 0.001 0.000 0.276 205 S C 1.898 176.730 174.600 0.387 0.000 1.339 205 S CA 0.063 58.406 58.200 0.238 0.000 1.039 205 S CB 0.118 63.415 63.200 0.163 0.000 0.902 205 S HN 1.444 nan 8.310 nan 0.000 0.516 206 C N 4.469 123.944 119.300 0.292 0.000 2.437 206 C HA 0.125 4.586 4.460 0.001 0.000 0.283 206 C C 2.072 177.107 174.990 0.075 0.000 1.424 206 C CA -0.056 59.071 59.018 0.181 0.000 1.782 206 C CB -1.904 25.898 27.740 0.102 0.000 1.833 206 C HN 0.831 nan 8.230 nan 0.000 0.532 207 L N 1.531 122.824 121.223 0.117 0.000 2.552 207 L HA 0.275 4.616 4.340 0.001 0.000 0.227 207 L C 1.752 178.685 176.870 0.105 0.000 1.146 207 L CA 0.818 55.707 54.840 0.081 0.000 0.858 207 L CB -1.255 40.853 42.059 0.082 0.000 0.969 207 L HN 0.714 nan 8.230 nan 0.000 0.451 208 G N -0.264 108.647 108.800 0.185 0.000 2.750 208 G HA2 -0.004 3.956 3.960 0.001 0.000 0.228 208 G HA3 -0.004 3.956 3.960 0.001 0.000 0.228 208 G C 0.640 175.625 174.900 0.141 0.000 1.367 208 G CA -0.311 44.904 45.100 0.191 0.000 0.871 208 G HN 0.639 nan 8.290 nan 0.000 0.560 209 G N -1.751 107.119 108.800 0.116 0.000 2.194 209 G HA2 -0.163 3.798 3.960 0.001 0.000 0.236 209 G HA3 -0.163 3.798 3.960 0.001 0.000 0.236 209 G C 0.079 175.036 174.900 0.095 0.000 0.987 209 G CA 1.034 46.192 45.100 0.097 0.000 0.635 209 G HN 1.279 nan 8.290 nan 0.000 0.520 210 D N 1.134 121.602 120.400 0.113 0.000 2.351 210 D HA 0.362 5.003 4.640 0.001 0.000 0.251 210 D C 0.456 176.785 176.300 0.049 0.000 1.137 210 D CA 0.073 54.134 54.000 0.101 0.000 0.879 210 D CB 1.393 42.287 40.800 0.157 0.000 1.181 210 D HN 0.546 nan 8.370 nan 0.000 0.448 211 E N 2.229 122.447 120.200 0.030 0.000 2.223 211 E HA 0.260 4.611 4.350 0.001 0.000 0.282 211 E C -0.861 175.706 176.600 -0.055 0.000 1.046 211 E CA -0.514 55.872 56.400 -0.024 0.000 0.857 211 E CB 0.458 30.191 29.700 0.055 0.000 1.055 211 E HN 0.223 nan 8.360 nan 0.000 0.409 212 I N 4.405 124.777 120.570 -0.330 0.000 2.493 212 I HA 0.288 4.459 4.170 0.001 0.000 0.298 212 I C -0.856 175.104 176.117 -0.263 0.000 0.998 212 I CA -0.424 60.689 61.300 -0.312 0.000 1.137 212 I CB 1.218 38.882 38.000 -0.561 0.000 1.310 212 I HN 0.482 nan 8.210 nan 0.000 0.445 213 F N 5.956 125.762 119.950 -0.240 0.000 2.388 213 F HA 0.509 5.033 4.527 -0.005 0.000 0.358 213 F C -0.239 175.510 175.800 -0.085 0.000 1.122 213 F CA -0.559 57.349 58.000 -0.154 0.000 1.056 213 F CB 1.240 40.182 39.000 -0.097 0.000 1.155 213 F HN 0.184 nan 8.300 nan 0.000 0.461 214 L N 5.967 127.214 121.223 0.040 0.000 2.294 214 L HA 0.536 4.876 4.340 0.001 0.000 0.283 214 L C -1.320 175.589 176.870 0.066 0.000 1.015 214 L CA -0.492 54.405 54.840 0.094 0.000 0.831 214 L CB 0.653 42.825 42.059 0.189 0.000 1.217 214 L HN 0.462 nan 8.230 nan 0.000 0.420 215 L N 5.876 127.144 121.223 0.075 0.000 2.265 215 L HA 0.444 4.785 4.340 0.001 0.000 0.288 215 L C 0.089 176.986 176.870 0.044 0.000 1.058 215 L CA -0.588 54.290 54.840 0.063 0.000 0.809 215 L CB 0.859 42.960 42.059 0.069 0.000 1.179 215 L HN 0.774 nan 8.230 nan 0.000 0.429 216 C N -0.137 119.184 119.300 0.034 0.000 3.277 216 C HA 0.651 5.112 4.460 0.001 0.000 0.367 216 C C -0.182 174.818 174.990 0.017 0.000 1.949 216 C CA -0.916 58.114 59.018 0.021 0.000 1.428 216 C CB 1.742 29.488 27.740 0.010 0.000 2.409 216 C HN 0.599 nan 8.230 nan 0.000 0.460 217 D N 0.467 120.874 120.400 0.010 0.000 2.340 217 D HA 0.425 5.066 4.640 0.001 0.000 0.251 217 D C -0.558 175.745 176.300 0.005 0.000 1.080 217 D CA -0.063 53.941 54.000 0.008 0.000 0.971 217 D CB 0.742 41.544 40.800 0.004 0.000 1.137 217 D HN 0.431 nan 8.370 nan 0.000 0.475 218 K N 0.127 120.528 120.400 0.002 0.000 2.511 218 K HA 0.147 4.468 4.320 0.001 0.000 0.277 218 K C -0.195 176.405 176.600 -0.000 0.000 1.025 218 K CA 0.224 56.510 56.287 -0.001 0.000 1.112 218 K CB -0.213 32.285 32.500 -0.004 0.000 0.859 218 K HN 0.220 nan 8.250 nan 0.000 0.485 219 V N -0.629 119.286 119.914 0.002 0.000 3.126 219 V HA 0.482 4.603 4.120 0.001 0.000 0.314 219 V C -0.785 175.316 176.094 0.011 0.000 1.138 219 V CA -1.205 61.099 62.300 0.007 0.000 1.034 219 V CB 2.273 34.103 31.823 0.012 0.000 1.075 219 V HN 0.450 nan 8.190 nan 0.000 0.442 220 Q N 1.632 121.442 119.800 0.017 0.000 2.398 220 Q HA 0.285 4.626 4.340 0.001 0.000 0.251 220 Q C 0.961 176.986 176.000 0.040 0.000 0.999 220 Q CA -0.294 55.520 55.803 0.019 0.000 0.874 220 Q CB 1.714 30.457 28.738 0.009 0.000 1.215 220 Q HN 1.019 nan 8.270 nan 0.000 0.470 221 K N 2.090 122.520 120.400 0.050 0.000 2.144 221 K HA -0.232 4.088 4.320 0.001 0.000 0.209 221 K C 0.925 177.571 176.600 0.077 0.000 1.047 221 K CA 1.943 58.284 56.287 0.089 0.000 0.927 221 K CB 0.181 32.727 32.500 0.076 0.000 0.716 221 K HN 0.381 nan 8.250 nan 0.000 0.454 222 E N 0.825 121.044 120.200 0.033 0.000 2.478 222 E HA -0.067 4.284 4.350 0.001 0.000 0.194 222 E C -0.200 176.398 176.600 -0.003 0.000 1.045 222 E CA 0.602 57.005 56.400 0.005 0.000 0.868 222 E CB 0.116 29.812 29.700 -0.007 0.000 0.885 222 E HN 0.345 nan 8.360 nan 0.000 0.505 223 D N 0.330 120.737 120.400 0.012 0.000 2.886 223 D HA 0.399 5.039 4.640 0.001 0.000 0.355 223 D C -1.379 174.931 176.300 0.016 0.000 1.274 223 D CA -0.472 53.529 54.000 0.001 0.000 0.836 223 D CB -0.192 40.604 40.800 -0.006 0.000 1.109 223 D HN 0.081 nan 8.370 nan 0.000 0.488 224 I N 0.601 121.198 120.570 0.045 0.000 2.947 224 I HA 0.416 4.586 4.170 0.001 0.000 0.301 224 I C -1.867 174.342 176.117 0.153 0.000 1.453 224 I CA -0.438 60.908 61.300 0.078 0.000 0.984 224 I CB 1.728 39.789 38.000 0.102 0.000 1.333 224 I HN 0.170 nan 8.210 nan 0.000 0.475 225 E N 4.030 124.304 120.200 0.123 0.000 2.416 225 E HA 0.587 4.938 4.350 0.001 0.000 0.280 225 E C -1.887 174.737 176.600 0.040 0.000 1.055 225 E CA -0.967 55.536 56.400 0.173 0.000 0.825 225 E CB 1.849 31.590 29.700 0.069 0.000 1.312 225 E HN 0.221 nan 8.360 nan 0.000 0.452 226 V N 2.055 121.959 119.914 -0.018 0.000 2.311 226 V HA 0.193 4.314 4.120 0.001 0.000 0.275 226 V C -1.186 174.899 176.094 -0.014 0.000 1.022 226 V CA -0.667 61.497 62.300 -0.227 0.000 0.830 226 V CB -0.003 31.358 31.823 -0.769 0.000 1.012 226 V HN 0.603 nan 8.190 nan 0.000 0.452 227 Y N 6.287 126.469 120.300 -0.195 0.000 2.454 227 Y HA 0.580 5.131 4.550 0.000 0.000 0.345 227 Y C -0.561 175.225 175.900 -0.190 0.000 0.970 227 Y CA -1.712 56.316 58.100 -0.121 0.000 1.204 227 Y CB 0.438 38.833 38.460 -0.109 0.000 1.122 227 Y HN 0.512 nan 8.280 nan 0.000 0.514 228 F N 3.913 123.648 119.950 -0.359 0.000 2.411 228 F HA 0.460 4.987 4.527 -0.001 0.000 0.350 228 F C 0.518 175.929 175.800 -0.649 0.000 1.114 228 F CA -0.395 57.387 58.000 -0.364 0.000 1.135 228 F CB 1.170 40.069 39.000 -0.168 0.000 1.120 228 F HN 0.432 nan 8.300 nan 0.000 0.495 229 T N 0.051 114.458 114.554 -0.244 0.000 2.903 229 T HA 0.931 5.282 4.350 0.001 0.000 0.299 229 T C -0.324 174.514 174.700 0.230 0.000 1.093 229 T CA -0.896 61.086 62.100 -0.196 0.000 1.002 229 T CB 1.928 70.570 68.868 -0.376 0.000 1.127 229 T HN 0.852 nan 8.240 nan 0.000 0.488 230 G N 0.507 109.534 108.800 0.379 0.000 2.721 230 G HA2 0.685 4.645 3.960 0.001 0.000 0.296 230 G HA3 0.685 4.645 3.960 0.001 0.000 0.296 230 G C -3.248 171.835 174.900 0.305 0.000 1.383 230 G CA -1.501 43.847 45.100 0.414 0.000 0.788 230 G HN 0.638 nan 8.290 nan 0.000 0.500 231 P HA 0.253 nan 4.420 nan 0.000 0.257 231 P C 0.918 178.332 177.300 0.189 0.000 1.189 231 P CA 1.752 64.954 63.100 0.168 0.000 0.780 231 P CB 0.625 32.402 31.700 0.128 0.000 0.772 232 G N 1.647 110.542 108.800 0.158 0.000 2.187 232 G HA2 -0.237 3.724 3.960 0.001 0.000 0.261 232 G HA3 -0.237 3.724 3.960 0.001 0.000 0.261 232 G C -0.445 174.594 174.900 0.231 0.000 1.000 232 G CA -0.017 45.173 45.100 0.151 0.000 0.718 232 G HN 0.564 nan 8.290 nan 0.000 0.519 233 W N 0.721 122.043 121.300 0.037 0.000 2.957 233 W HA 0.638 5.296 4.660 -0.002 0.000 0.336 233 W C -0.554 175.985 176.519 0.032 0.000 1.087 233 W CA -0.707 56.657 57.345 0.032 0.000 1.235 233 W CB 1.160 30.643 29.460 0.037 0.000 1.399 233 W HN 0.428 nan 8.180 nan 0.000 0.480 234 E N 4.241 123.979 120.200 -0.771 0.000 2.331 234 E HA 0.876 5.226 4.350 0.001 0.000 0.275 234 E C -1.518 174.540 176.600 -0.903 0.000 0.895 234 E CA -1.168 54.711 56.400 -0.868 0.000 0.753 234 E CB 2.051 31.557 29.700 -0.324 0.000 1.216 234 E HN 0.635 nan 8.360 nan 0.000 0.434 235 A N 1.948 124.309 122.820 -0.766 0.000 2.609 235 A HA 0.790 5.111 4.320 0.001 0.000 0.291 235 A C -1.345 176.200 177.584 -0.065 0.000 1.096 235 A CA -1.084 50.732 52.037 -0.368 0.000 0.684 235 A CB 1.599 20.380 19.000 -0.364 0.000 1.282 235 A HN 0.464 nan 8.150 nan 0.000 0.412 236 R N 0.218 120.725 120.500 0.011 0.000 2.711 236 R HA 0.612 4.953 4.340 0.001 0.000 0.284 236 R C 0.383 176.718 176.300 0.059 0.000 0.968 236 R CA -0.230 55.931 56.100 0.102 0.000 0.924 236 R CB 1.506 31.845 30.300 0.065 0.000 1.162 236 R HN 1.019 nan 8.270 nan 0.000 0.465 237 G N 0.460 109.316 108.800 0.095 0.000 2.569 237 G HA2 0.220 4.180 3.960 0.001 0.000 0.249 237 G HA3 0.220 4.180 3.960 0.001 0.000 0.249 237 G C -0.282 174.749 174.900 0.218 0.000 1.216 237 G CA -0.321 44.823 45.100 0.073 0.000 0.845 237 G HN 0.528 nan 8.290 nan 0.000 0.568 238 S N -0.122 115.764 115.700 0.310 0.000 2.437 238 S HA 0.826 5.297 4.470 0.001 0.000 0.305 238 S C -0.604 174.255 174.600 0.432 0.000 1.109 238 S CA -0.697 57.654 58.200 0.251 0.000 1.099 238 S CB 0.837 64.121 63.200 0.139 0.000 1.004 238 S HN 1.457 nan 8.310 nan 0.000 0.475 239 F N -0.779 119.227 119.950 0.093 0.000 2.842 239 F HA 0.743 5.270 4.527 -0.001 0.000 0.319 239 F C -0.864 174.963 175.800 0.046 0.000 1.159 239 F CA -0.745 57.308 58.000 0.088 0.000 0.902 239 F CB 0.555 39.639 39.000 0.141 0.000 1.311 239 F HN 0.714 nan 8.300 nan 0.000 0.453 240 S N 0.164 115.895 115.700 0.050 0.000 2.704 240 S HA 0.397 4.867 4.470 0.001 0.000 0.305 240 S C 0.125 174.777 174.600 0.088 0.000 1.107 240 S CA -0.539 57.618 58.200 -0.071 0.000 0.993 240 S CB 1.867 65.064 63.200 -0.006 0.000 1.110 240 S HN 0.836 nan 8.310 nan 0.000 0.534 241 Q N 0.293 120.106 119.800 0.021 0.000 2.439 241 Q HA -0.025 4.315 4.340 0.001 0.000 0.211 241 Q C 1.849 177.919 176.000 0.116 0.000 0.978 241 Q CA 1.171 57.033 55.803 0.099 0.000 0.897 241 Q CB -0.506 28.252 28.738 0.034 0.000 0.956 241 Q HN 0.853 nan 8.270 nan 0.000 0.483 242 A N 0.795 123.673 122.820 0.098 0.000 2.208 242 A HA -0.079 4.242 4.320 0.001 0.000 0.209 242 A C 0.900 178.548 177.584 0.106 0.000 1.161 242 A CA 0.683 52.769 52.037 0.083 0.000 0.782 242 A CB 0.250 19.285 19.000 0.058 0.000 0.816 242 A HN 0.133 nan 8.150 nan 0.000 0.477 243 D N -0.619 119.884 120.400 0.171 0.000 2.369 243 D HA 0.163 4.804 4.640 0.001 0.000 0.211 243 D C -0.108 176.244 176.300 0.087 0.000 1.077 243 D CA 0.300 54.384 54.000 0.141 0.000 0.842 243 D CB 0.591 41.531 40.800 0.233 0.000 0.947 243 D HN 0.139 nan 8.370 nan 0.000 0.509 244 V N 1.514 121.506 119.914 0.130 0.000 2.406 244 V HA 0.100 4.221 4.120 0.001 0.000 0.272 244 V C -0.177 175.967 176.094 0.082 0.000 1.043 244 V CA -0.672 61.675 62.300 0.077 0.000 0.915 244 V CB 0.951 32.838 31.823 0.106 0.000 0.988 244 V HN 0.092 nan 8.190 nan 0.000 0.466 245 H N 6.865 125.919 119.070 -0.026 0.000 2.690 245 H HA 0.384 4.944 4.556 0.007 0.000 0.289 245 H C 0.784 176.111 175.328 -0.001 0.000 1.089 245 H CA -0.469 55.571 56.048 -0.013 0.000 1.299 245 H CB 0.044 29.792 29.762 -0.024 0.000 1.405 245 H HN 0.556 nan 8.280 nan 0.000 0.463 246 R N 3.937 124.225 120.500 -0.354 0.000 3.627 246 R HA -0.320 4.020 4.340 0.001 0.000 0.281 246 R C 0.246 176.478 176.300 -0.113 0.000 1.140 246 R CA 0.947 56.881 56.100 -0.276 0.000 0.761 246 R CB -2.761 27.292 30.300 -0.412 0.000 1.181 246 R HN 1.102 nan 8.270 nan 0.000 0.472 247 Q N -2.822 116.944 119.800 -0.056 0.000 2.407 247 Q HA -0.238 4.103 4.340 0.001 0.000 0.277 247 Q C -0.132 175.863 176.000 -0.009 0.000 1.161 247 Q CA 1.629 57.422 55.803 -0.016 0.000 0.924 247 Q CB -1.817 26.912 28.738 -0.014 0.000 1.318 247 Q HN 0.295 nan 8.270 nan 0.000 0.513 248 V N -1.235 118.678 119.914 -0.001 0.000 3.355 248 V HA 0.684 4.805 4.120 0.001 0.000 0.330 248 V C -0.105 176.017 176.094 0.047 0.000 1.479 248 V CA 0.427 62.739 62.300 0.019 0.000 1.150 248 V CB 1.062 32.894 31.823 0.015 0.000 1.044 248 V HN 0.711 nan 8.190 nan 0.000 0.501 249 A N 0.492 123.339 122.820 0.046 0.000 2.594 249 A HA 0.833 5.154 4.320 0.001 0.000 0.296 249 A C -1.618 175.953 177.584 -0.023 0.000 1.056 249 A CA -0.325 51.737 52.037 0.041 0.000 0.693 249 A CB 1.500 20.564 19.000 0.107 0.000 1.278 249 A HN 0.168 nan 8.150 nan 0.000 0.408 250 I N 1.064 121.580 120.570 -0.090 0.000 2.619 250 I HA 0.519 4.690 4.170 0.001 0.000 0.292 250 I C -1.020 174.934 176.117 -0.271 0.000 1.100 250 I CA -1.051 60.130 61.300 -0.198 0.000 1.043 250 I CB 2.412 40.243 38.000 -0.282 0.000 1.239 250 I HN 0.355 nan 8.210 nan 0.000 0.420 251 V N 6.380 126.083 119.914 -0.351 0.000 2.378 251 V HA 0.562 4.683 4.120 0.001 0.000 0.288 251 V C -0.589 175.388 176.094 -0.195 0.000 1.016 251 V CA -0.484 61.523 62.300 -0.488 0.000 0.840 251 V CB 1.076 32.473 31.823 -0.710 0.000 0.994 251 V HN 0.619 nan 8.190 nan 0.000 0.431 252 F N 3.027 122.891 119.950 -0.142 0.000 2.726 252 F HA 0.962 5.498 4.527 0.016 0.000 0.324 252 F C -0.763 175.077 175.800 0.066 0.000 1.140 252 F CA -1.713 56.302 58.000 0.026 0.000 0.964 252 F CB 1.546 40.573 39.000 0.045 0.000 1.399 252 F HN 0.166 nan 8.300 nan 0.000 0.491 253 R N 0.641 121.342 120.500 0.335 0.000 2.494 253 R HA 0.468 4.808 4.340 0.001 0.000 0.305 253 R C -0.750 175.736 176.300 0.309 0.000 0.959 253 R CA -0.618 55.598 56.100 0.194 0.000 0.864 253 R CB 1.432 31.815 30.300 0.139 0.000 1.159 253 R HN 0.900 nan 8.270 nan 0.000 0.446 254 T N 1.354 116.016 114.554 0.179 0.000 2.946 254 T HA 0.123 4.474 4.350 0.001 0.000 0.312 254 T C -1.836 172.819 174.700 -0.075 0.000 1.066 254 T CA -0.956 61.117 62.100 -0.043 0.000 1.138 254 T CB 0.279 69.072 68.868 -0.125 0.000 1.014 254 T HN 0.342 nan 8.240 nan 0.000 0.544 255 P HA 0.371 nan 4.420 nan 0.000 0.281 255 P C -2.819 174.522 177.300 0.069 0.000 1.249 255 P CA -2.169 60.886 63.100 -0.075 0.000 0.810 255 P CB -0.050 31.564 31.700 -0.142 0.000 1.008 256 P HA 0.117 nan 4.420 nan 0.000 0.271 256 P C -0.377 176.912 177.300 -0.019 0.000 1.216 256 P CA 0.132 63.258 63.100 0.044 0.000 0.776 256 P CB 0.112 31.831 31.700 0.031 0.000 0.881 257 Y N 2.257 122.224 120.300 -0.555 0.000 2.397 257 Y HA 0.155 4.705 4.550 0.000 0.000 0.335 257 Y C 1.720 177.263 175.900 -0.595 0.000 1.213 257 Y CA -0.559 56.977 58.100 -0.940 0.000 1.391 257 Y CB 0.888 38.548 38.460 -1.333 0.000 1.293 257 Y HN 0.539 nan 8.280 nan 0.000 0.557 258 A N 2.984 124.833 122.820 -1.617 0.000 1.971 258 A HA -0.248 4.073 4.320 0.001 0.000 0.222 258 A C 0.713 177.830 177.584 -0.777 0.000 1.182 258 A CA 2.153 53.509 52.037 -1.134 0.000 0.649 258 A CB -0.436 17.679 19.000 -1.474 0.000 0.818 258 A HN 0.785 nan 8.150 nan 0.000 0.458 259 D N -2.160 117.678 120.400 -0.935 0.000 2.425 259 D HA 0.407 5.048 4.640 0.001 0.000 0.240 259 D C -2.230 173.931 176.300 -0.232 0.000 1.080 259 D CA -1.868 51.869 54.000 -0.438 0.000 0.836 259 D CB 1.719 42.311 40.800 -0.348 0.000 1.125 259 D HN -0.033 nan 8.370 nan 0.000 0.525 260 P HA -0.030 nan 4.420 nan 0.000 0.220 260 P C 0.768 178.039 177.300 -0.049 0.000 1.152 260 P CA 0.580 63.635 63.100 -0.075 0.000 0.812 260 P CB 0.243 31.906 31.700 -0.061 0.000 0.792 261 S N -0.632 115.028 115.700 -0.067 0.000 2.768 261 S HA 0.162 4.632 4.470 0.001 0.000 0.246 261 S C 0.464 175.041 174.600 -0.039 0.000 1.006 261 S CA -0.523 57.639 58.200 -0.063 0.000 1.075 261 S CB -1.397 61.756 63.200 -0.078 0.000 0.786 261 S HN -0.086 nan 8.310 nan 0.000 0.468 262 L N 1.736 122.951 121.223 -0.013 0.000 2.615 262 L HA 0.109 4.449 4.340 0.001 0.000 0.284 262 L C 1.103 177.979 176.870 0.010 0.000 1.237 262 L CA 0.860 55.712 54.840 0.020 0.000 0.905 262 L CB 0.535 42.639 42.059 0.075 0.000 1.149 262 L HN 0.232 nan 8.230 nan 0.000 0.499 263 Q N 3.129 122.933 119.800 0.006 0.000 2.247 263 Q HA 0.545 4.885 4.340 0.001 0.000 0.211 263 Q C -0.670 175.333 176.000 0.005 0.000 0.861 263 Q CA 0.579 56.382 55.803 0.000 0.000 0.949 263 Q CB 0.723 29.456 28.738 -0.007 0.000 1.115 263 Q HN 0.745 nan 8.270 nan 0.000 0.507 264 A N -0.231 122.596 122.820 0.012 0.000 2.604 264 A HA 0.676 4.997 4.320 0.001 0.000 0.295 264 A C -2.837 174.751 177.584 0.007 0.000 1.067 264 A CA -1.496 50.545 52.037 0.007 0.000 0.683 264 A CB 0.913 19.916 19.000 0.004 0.000 1.281 264 A HN -0.081 nan 8.150 nan 0.000 0.407 265 P HA 0.309 nan 4.420 nan 0.000 0.265 265 P C -0.828 176.455 177.300 -0.029 0.000 1.193 265 P CA 0.141 63.229 63.100 -0.021 0.000 0.765 265 P CB 0.742 32.419 31.700 -0.037 0.000 0.823 266 V N 5.508 125.388 119.914 -0.056 0.000 2.376 266 V HA 0.285 4.406 4.120 0.001 0.000 0.287 266 V C 0.393 176.437 176.094 -0.084 0.000 1.015 266 V CA -0.634 61.617 62.300 -0.082 0.000 0.834 266 V CB 1.292 33.013 31.823 -0.169 0.000 1.001 266 V HN 0.450 nan 8.190 nan 0.000 0.428 267 R N 3.489 123.968 120.500 -0.034 0.000 2.347 267 R HA 0.577 4.917 4.340 0.001 0.000 0.304 267 R C -0.227 176.114 176.300 0.068 0.000 1.072 267 R CA -0.202 55.895 56.100 -0.006 0.000 0.980 267 R CB 1.361 31.656 30.300 -0.008 0.000 0.986 267 R HN 0.636 nan 8.270 nan 0.000 0.448 268 V N -0.978 119.027 119.914 0.151 0.000 3.158 268 V HA 0.605 4.725 4.120 0.001 0.000 0.315 268 V C -0.102 176.118 176.094 0.211 0.000 1.148 268 V CA -0.959 61.497 62.300 0.260 0.000 1.042 268 V CB 2.246 34.380 31.823 0.517 0.000 1.101 268 V HN 0.600 nan 8.190 nan 0.000 0.448 269 S N 1.968 117.767 115.700 0.165 0.000 2.578 269 S HA 0.755 5.226 4.470 0.001 0.000 0.283 269 S C -0.483 174.060 174.600 -0.094 0.000 1.195 269 S CA -0.526 57.697 58.200 0.039 0.000 1.050 269 S CB 1.089 64.291 63.200 0.003 0.000 1.012 269 S HN 0.987 nan 8.310 nan 0.000 0.511 270 M N 3.913 123.393 119.600 -0.199 0.000 2.213 270 M HA 0.410 4.891 4.480 0.001 0.000 0.286 270 M C -1.649 174.471 176.300 -0.301 0.000 1.008 270 M CA -0.315 54.677 55.300 -0.514 0.000 0.937 270 M CB 1.211 33.408 32.600 -0.670 0.000 1.600 270 M HN 0.820 nan 8.290 nan 0.000 0.450 271 Q N 2.966 122.601 119.800 -0.275 0.000 2.565 271 Q HA 0.573 4.913 4.340 0.001 0.000 0.294 271 Q C -1.815 174.132 176.000 -0.089 0.000 1.005 271 Q CA -1.242 54.490 55.803 -0.118 0.000 0.771 271 Q CB 2.103 30.824 28.738 -0.027 0.000 1.486 271 Q HN 0.593 nan 8.270 nan 0.000 0.422 272 L N 1.486 122.677 121.223 -0.053 0.000 2.305 272 L HA 0.466 4.807 4.340 0.001 0.000 0.281 272 L C -0.293 176.564 176.870 -0.022 0.000 1.085 272 L CA 0.383 55.196 54.840 -0.045 0.000 0.813 272 L CB 0.903 42.941 42.059 -0.035 0.000 1.157 272 L HN 0.675 nan 8.230 nan 0.000 0.436 273 R N 3.317 123.797 120.500 -0.033 0.000 2.476 273 R HA 0.427 4.767 4.340 0.001 0.000 0.305 273 R C -0.682 175.574 176.300 -0.075 0.000 0.965 273 R CA -0.737 55.313 56.100 -0.083 0.000 0.867 273 R CB 0.953 31.131 30.300 -0.204 0.000 1.176 273 R HN 0.605 nan 8.270 nan 0.000 0.447 274 R N 6.237 126.695 120.500 -0.070 0.000 2.287 274 R HA 0.270 4.611 4.340 0.001 0.000 0.327 274 R C -1.947 174.309 176.300 -0.072 0.000 1.109 274 R CA -1.913 54.156 56.100 -0.052 0.000 1.013 274 R CB 0.928 31.207 30.300 -0.035 0.000 1.126 274 R HN 0.439 nan 8.270 nan 0.000 0.503 275 P HA -0.266 nan 4.420 nan 0.000 0.217 275 P C 1.182 178.442 177.300 -0.066 0.000 1.148 275 P CA 1.171 64.219 63.100 -0.087 0.000 0.834 275 P CB 0.243 31.896 31.700 -0.078 0.000 0.783 276 S N 0.613 116.283 115.700 -0.049 0.000 2.427 276 S HA -0.234 4.237 4.470 0.001 0.000 0.231 276 S C 1.305 175.881 174.600 -0.040 0.000 1.045 276 S CA 2.347 60.524 58.200 -0.039 0.000 1.154 276 S CB -1.078 62.104 63.200 -0.030 0.000 1.093 276 S HN 0.241 nan 8.310 nan 0.000 0.422 277 D N -1.030 119.346 120.400 -0.040 0.000 2.440 277 D HA 0.254 4.894 4.640 0.001 0.000 0.216 277 D C 0.529 176.801 176.300 -0.048 0.000 1.150 277 D CA -0.247 53.731 54.000 -0.038 0.000 0.832 277 D CB -0.359 40.423 40.800 -0.029 0.000 0.992 277 D HN 0.584 nan 8.370 nan 0.000 0.502 278 R N -0.987 119.473 120.500 -0.066 0.000 3.951 278 R HA -0.214 4.127 4.340 0.001 0.000 0.352 278 R C -0.290 175.963 176.300 -0.078 0.000 1.178 278 R CA 0.831 56.877 56.100 -0.089 0.000 0.949 278 R CB -2.249 28.003 30.300 -0.080 0.000 1.452 278 R HN 0.321 nan 8.270 nan 0.000 0.540 279 E N 1.331 121.496 120.200 -0.058 0.000 2.414 279 E HA 0.272 4.623 4.350 0.001 0.000 0.263 279 E C -0.250 176.324 176.600 -0.044 0.000 1.000 279 E CA 0.381 56.756 56.400 -0.041 0.000 0.914 279 E CB 0.546 30.228 29.700 -0.030 0.000 0.948 279 E HN 0.245 nan 8.360 nan 0.000 0.444 280 L N 2.551 123.759 121.223 -0.025 0.000 2.301 280 L HA 0.511 4.852 4.340 0.001 0.000 0.264 280 L C 0.030 176.899 176.870 -0.002 0.000 1.016 280 L CA -1.033 53.802 54.840 -0.010 0.000 0.821 280 L CB 1.978 44.049 42.059 0.019 0.000 1.346 280 L HN 0.685 nan 8.230 nan 0.000 0.429 281 S N -0.849 114.852 115.700 0.001 0.000 2.722 281 S HA 0.377 4.848 4.470 0.001 0.000 0.292 281 S C -0.280 174.321 174.600 0.001 0.000 1.135 281 S CA -0.862 57.337 58.200 -0.003 0.000 1.003 281 S CB 1.613 64.806 63.200 -0.011 0.000 1.067 281 S HN 0.517 nan 8.310 nan 0.000 0.546 282 E N 1.979 122.179 120.200 -0.000 0.000 2.465 282 E HA 0.148 4.499 4.350 0.001 0.000 0.260 282 E C -2.237 174.361 176.600 -0.003 0.000 0.980 282 E CA -1.088 55.313 56.400 0.002 0.000 0.927 282 E CB 0.108 29.809 29.700 0.002 0.000 0.934 282 E HN 0.411 nan 8.360 nan 0.000 0.459 283 P HA 0.013 nan 4.420 nan 0.000 0.268 283 P C -0.362 176.932 177.300 -0.010 0.000 1.204 283 P CA 0.517 63.612 63.100 -0.009 0.000 0.768 283 P CB 0.446 32.148 31.700 0.002 0.000 0.842 284 M N 2.554 122.140 119.600 -0.022 0.000 2.535 284 M HA 0.297 4.778 4.480 0.001 0.000 0.314 284 M C -0.338 175.969 176.300 0.011 0.000 1.153 284 M CA -0.809 54.488 55.300 -0.005 0.000 0.924 284 M CB 1.764 34.362 32.600 -0.003 0.000 1.710 284 M HN 0.243 nan 8.290 nan 0.000 0.451 285 E N 3.308 123.524 120.200 0.027 0.000 2.259 285 E HA 0.259 4.609 4.350 0.001 0.000 0.281 285 E C -1.900 174.751 176.600 0.085 0.000 1.027 285 E CA -0.195 56.230 56.400 0.043 0.000 0.838 285 E CB 1.365 31.070 29.700 0.008 0.000 1.066 285 E HN 0.609 nan 8.360 nan 0.000 0.401 286 F N 1.763 121.692 119.950 -0.035 0.000 2.547 286 F HA 0.249 4.773 4.527 -0.006 0.000 0.316 286 F C -0.831 174.904 175.800 -0.108 0.000 1.121 286 F CA -0.783 57.187 58.000 -0.051 0.000 0.911 286 F CB 2.155 41.163 39.000 0.013 0.000 1.179 286 F HN 0.513 nan 8.300 nan 0.000 0.443 287 Q N 5.649 124.955 119.800 -0.823 0.000 2.322 287 Q HA 0.360 4.701 4.340 0.001 0.000 0.265 287 Q C -1.882 173.748 176.000 -0.615 0.000 0.985 287 Q CA -0.631 54.864 55.803 -0.513 0.000 0.849 287 Q CB 1.259 29.796 28.738 -0.335 0.000 1.274 287 Q HN 0.792 nan 8.270 nan 0.000 0.449 288 Y N 3.284 123.479 120.300 -0.175 0.000 2.308 288 Y HA 0.404 4.953 4.550 -0.001 0.000 0.329 288 Y C -0.213 175.624 175.900 -0.105 0.000 1.111 288 Y CA -0.457 57.598 58.100 -0.075 0.000 1.179 288 Y CB 1.032 39.373 38.460 -0.199 0.000 1.201 288 Y HN 0.492 nan 8.280 nan 0.000 0.483 289 L N 4.724 126.028 121.223 0.134 0.000 2.323 289 L HA 0.564 4.905 4.340 0.001 0.000 0.265 289 L C -2.581 174.338 176.870 0.082 0.000 1.012 289 L CA -2.697 52.180 54.840 0.061 0.000 0.820 289 L CB 1.674 43.743 42.059 0.017 0.000 1.334 289 L HN 0.358 nan 8.230 nan 0.000 0.427 290 P HA -0.033 nan 4.420 nan 0.000 0.266 290 P C -1.059 176.274 177.300 0.054 0.000 1.195 290 P CA -0.160 62.967 63.100 0.044 0.000 0.768 290 P CB 0.232 31.946 31.700 0.023 0.000 0.838 291 D N 1.369 121.805 120.400 0.059 0.000 2.419 291 D HA -0.030 4.611 4.640 0.001 0.000 0.236 291 D C -0.224 176.117 176.300 0.068 0.000 1.165 291 D CA 0.283 54.326 54.000 0.073 0.000 0.882 291 D CB 0.315 41.163 40.800 0.081 0.000 1.201 291 D HN 0.231 nan 8.370 nan 0.000 0.443 292 T N 0.371 114.967 114.554 0.070 0.000 3.214 292 T HA -0.008 4.342 4.350 0.001 0.000 0.264 292 T C 0.422 175.159 174.700 0.060 0.000 1.012 292 T CA -0.536 61.598 62.100 0.057 0.000 0.901 292 T CB -0.232 68.663 68.868 0.044 0.000 1.070 292 T HN 0.448 nan 8.240 nan 0.000 0.561 293 D N 2.107 122.560 120.400 0.089 0.000 2.629 293 D HA -0.097 4.544 4.640 0.001 0.000 0.228 293 D C 0.206 176.522 176.300 0.027 0.000 1.127 293 D CA 0.466 54.509 54.000 0.071 0.000 0.855 293 D CB 0.810 41.714 40.800 0.172 0.000 1.180 293 D HN 0.080 nan 8.370 nan 0.000 0.484 294 D N 3.363 123.749 120.400 -0.024 0.000 2.213 294 D HA -0.049 4.592 4.640 0.001 0.000 0.205 294 D C 1.925 178.185 176.300 -0.066 0.000 0.961 294 D CA 0.464 54.444 54.000 -0.032 0.000 0.853 294 D CB 0.205 40.986 40.800 -0.032 0.000 0.967 294 D HN 0.346 nan 8.370 nan 0.000 0.496 295 R N 0.334 120.744 120.500 -0.151 0.000 2.070 295 R HA -0.083 4.257 4.340 0.001 0.000 0.233 295 R C 2.102 178.310 176.300 -0.154 0.000 1.137 295 R CA 1.036 57.015 56.100 -0.202 0.000 0.945 295 R CB -0.896 29.196 30.300 -0.347 0.000 0.845 295 R HN 0.424 nan 8.270 nan 0.000 0.430 296 H N 0.207 119.272 119.070 -0.008 0.000 2.353 296 H HA -0.050 4.507 4.556 0.001 0.000 0.300 296 H C 2.113 177.436 175.328 -0.008 0.000 1.090 296 H CA 1.135 57.178 56.048 -0.009 0.000 1.327 296 H CB -0.291 29.468 29.762 -0.004 0.000 1.383 296 H HN 0.173 nan 8.280 nan 0.000 0.508 297 R N 0.784 121.344 120.500 0.101 0.000 2.117 297 R HA -0.118 4.223 4.340 0.001 0.000 0.243 297 R C 2.190 178.506 176.300 0.027 0.000 1.143 297 R CA 1.287 57.419 56.100 0.053 0.000 0.968 297 R CB -0.193 30.125 30.300 0.030 0.000 0.863 297 R HN 0.266 nan 8.270 nan 0.000 0.444 298 I N 0.120 120.695 120.570 0.009 0.000 2.333 298 I HA -0.159 4.011 4.170 0.001 0.000 0.246 298 I C 2.348 178.463 176.117 -0.003 0.000 1.106 298 I CA 0.822 62.116 61.300 -0.010 0.000 1.411 298 I CB -0.221 37.760 38.000 -0.032 0.000 1.082 298 I HN 0.203 nan 8.210 nan 0.000 0.420 299 E N 1.825 122.037 120.200 0.019 0.000 2.051 299 E HA -0.274 4.077 4.350 0.001 0.000 0.192 299 E C 1.825 178.441 176.600 0.027 0.000 0.991 299 E CA 2.039 58.455 56.400 0.027 0.000 0.799 299 E CB -0.127 29.614 29.700 0.069 0.000 0.748 299 E HN 0.581 nan 8.360 nan 0.000 0.449 300 E N 0.710 120.935 120.200 0.041 0.000 2.153 300 E HA -0.211 4.140 4.350 0.001 0.000 0.194 300 E C 2.027 178.641 176.600 0.023 0.000 0.988 300 E CA 1.742 58.160 56.400 0.029 0.000 0.811 300 E CB -0.412 29.306 29.700 0.031 0.000 0.746 300 E HN 0.271 nan 8.360 nan 0.000 0.466 301 K N 0.558 120.968 120.400 0.017 0.000 2.217 301 K HA -0.069 4.252 4.320 0.001 0.000 0.202 301 K C 2.346 178.950 176.600 0.007 0.000 1.051 301 K CA 0.752 57.046 56.287 0.011 0.000 0.952 301 K CB -0.045 32.456 32.500 0.001 0.000 0.736 301 K HN 0.155 nan 8.250 nan 0.000 0.453 302 R N 1.159 121.657 120.500 -0.003 0.000 2.070 302 R HA -0.141 4.200 4.340 0.001 0.000 0.233 302 R C 1.817 178.136 176.300 0.031 0.000 1.137 302 R CA 1.803 57.894 56.100 -0.014 0.000 0.945 302 R CB 0.003 30.282 30.300 -0.036 0.000 0.845 302 R HN 0.071 nan 8.270 nan 0.000 0.430 303 K N 0.218 120.638 120.400 0.034 0.000 1.978 303 K HA -0.190 4.130 4.320 0.001 0.000 0.214 303 K C 2.195 178.854 176.600 0.099 0.000 1.049 303 K CA 1.759 58.085 56.287 0.065 0.000 0.939 303 K CB -0.400 32.123 32.500 0.040 0.000 0.721 303 K HN 0.129 nan 8.250 nan 0.000 0.441 304 R N 1.224 121.762 120.500 0.064 0.000 2.332 304 R HA -0.148 4.193 4.340 0.001 0.000 0.239 304 R C 0.825 177.166 176.300 0.069 0.000 1.160 304 R CA 1.866 58.000 56.100 0.058 0.000 1.020 304 R CB -0.178 30.144 30.300 0.037 0.000 0.859 304 R HN 0.434 nan 8.270 nan 0.000 0.478 305 T N -4.420 110.189 114.554 0.091 0.000 3.209 305 T HA 0.013 4.364 4.350 0.001 0.000 0.295 305 T C 1.011 175.817 174.700 0.178 0.000 0.977 305 T CA -0.541 61.620 62.100 0.102 0.000 0.922 305 T CB -0.336 68.576 68.868 0.073 0.000 1.152 305 T HN 0.378 nan 8.240 nan 0.000 0.527 306 Y N 2.617 122.957 120.300 0.067 0.000 2.081 306 Y HA -0.247 4.303 4.550 0.001 0.000 0.280 306 Y C 2.324 178.305 175.900 0.135 0.000 1.163 306 Y CA 1.664 59.827 58.100 0.104 0.000 1.135 306 Y CB 0.013 38.515 38.460 0.070 0.000 0.970 306 Y HN 0.116 nan 8.280 nan 0.000 0.498 307 E N 0.021 120.064 120.200 -0.262 0.000 2.058 307 E HA -0.176 4.174 4.350 0.001 0.000 0.194 307 E C 2.198 178.711 176.600 -0.146 0.000 0.997 307 E CA 1.914 58.099 56.400 -0.360 0.000 0.801 307 E CB -0.878 28.696 29.700 -0.211 0.000 0.746 307 E HN 0.526 nan 8.360 nan 0.000 0.450 308 T N 1.383 115.923 114.554 -0.025 0.000 2.759 308 T HA -0.171 4.180 4.350 0.001 0.000 0.269 308 T C 1.604 176.343 174.700 0.065 0.000 1.042 308 T CA 1.318 63.430 62.100 0.020 0.000 1.140 308 T CB -0.400 68.499 68.868 0.052 0.000 0.864 308 T HN 0.125 nan 8.240 nan 0.000 0.455 309 F N 2.017 121.952 119.950 -0.024 0.000 2.128 309 F HA 0.084 4.613 4.527 0.002 0.000 0.295 309 F C 2.280 178.077 175.800 -0.004 0.000 1.100 309 F CA 1.149 59.152 58.000 0.005 0.000 1.260 309 F CB -0.312 38.722 39.000 0.057 0.000 1.009 309 F HN -0.067 nan 8.300 nan 0.000 0.476 310 K N -0.300 120.047 120.400 -0.089 0.000 2.286 310 K HA -0.155 4.166 4.320 0.001 0.000 0.203 310 K C 1.966 178.451 176.600 -0.192 0.000 1.045 310 K CA 1.624 57.804 56.287 -0.179 0.000 0.935 310 K CB -0.135 32.232 32.500 -0.221 0.000 0.737 310 K HN 0.305 nan 8.250 nan 0.000 0.460 311 S N 0.896 116.500 115.700 -0.159 0.000 2.371 311 S HA -0.017 4.454 4.470 0.001 0.000 0.219 311 S C 1.857 176.386 174.600 -0.118 0.000 1.040 311 S CA 0.928 59.059 58.200 -0.115 0.000 0.958 311 S CB -0.250 62.903 63.200 -0.079 0.000 0.860 311 S HN 0.422 nan 8.310 nan 0.000 0.487 312 I N 2.020 122.512 120.570 -0.129 0.000 2.194 312 I HA -0.269 3.901 4.170 0.001 0.000 0.246 312 I C 2.518 178.546 176.117 -0.147 0.000 1.093 312 I CA 1.727 62.962 61.300 -0.110 0.000 1.355 312 I CB -0.878 37.081 38.000 -0.068 0.000 1.046 312 I HN 0.319 nan 8.210 nan 0.000 0.413 313 M N 0.649 120.076 119.600 -0.287 0.000 2.419 313 M HA 0.045 4.525 4.480 0.001 0.000 0.264 313 M C 2.103 178.379 176.300 -0.041 0.000 1.082 313 M CA 1.439 56.610 55.300 -0.215 0.000 1.119 313 M CB -0.375 31.955 32.600 -0.450 0.000 1.398 313 M HN 0.046 nan 8.290 nan 0.000 0.453 314 K N 1.770 122.120 120.400 -0.084 0.000 1.984 314 K HA -0.026 4.294 4.320 0.001 0.000 0.209 314 K C 1.660 178.250 176.600 -0.017 0.000 1.046 314 K CA 1.670 57.936 56.287 -0.035 0.000 0.934 314 K CB -0.050 32.416 32.500 -0.057 0.000 0.717 314 K HN 0.348 nan 8.250 nan 0.000 0.438 315 K N 0.974 121.357 120.400 -0.029 0.000 2.555 315 K HA -0.002 4.319 4.320 0.001 0.000 0.193 315 K C 0.361 176.960 176.600 -0.001 0.000 1.032 315 K CA 0.446 56.723 56.287 -0.017 0.000 1.004 315 K CB 0.026 32.513 32.500 -0.023 0.000 0.804 315 K HN 0.281 nan 8.250 nan 0.000 0.496 316 S N 0.433 116.142 115.700 0.015 0.000 2.652 316 S HA 0.218 4.689 4.470 0.001 0.000 0.270 316 S C -2.035 172.607 174.600 0.070 0.000 1.243 316 S CA -1.358 56.868 58.200 0.043 0.000 0.999 316 S CB 1.238 64.469 63.200 0.053 0.000 0.973 316 S HN -0.196 nan 8.310 nan 0.000 0.544 317 P HA 0.086 nan 4.420 nan 0.000 0.231 317 P C -0.062 177.289 177.300 0.086 0.000 1.158 317 P CA 0.335 63.470 63.100 0.058 0.000 0.763 317 P CB -0.141 31.591 31.700 0.052 0.000 0.805 318 F N 1.051 120.986 119.950 -0.025 0.000 2.389 318 F HA 0.312 4.840 4.527 0.002 0.000 0.337 318 F C -0.074 175.710 175.800 -0.027 0.000 1.112 318 F CA -0.540 57.447 58.000 -0.022 0.000 1.192 318 F CB 0.518 39.503 39.000 -0.025 0.000 1.185 318 F HN -0.253 nan 8.300 nan 0.000 0.552 319 N N 3.482 121.541 118.700 -1.069 0.000 2.399 319 N HA 0.753 5.493 4.740 0.001 0.000 0.280 319 N C -0.506 174.358 175.510 -1.077 0.000 1.008 319 N CA -0.242 52.330 53.050 -0.797 0.000 0.894 319 N CB 1.881 40.126 38.487 -0.402 0.000 1.273 319 N HN 1.034 nan 8.380 nan 0.000 0.486 320 G N 0.000 108.467 108.800 -0.555 0.000 5.446 320 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 320 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 320 G CA 0.000 44.975 45.100 -0.208 0.000 0.502 320 G HN 0.000 nan 8.290 nan 0.000 0.925