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 2o3k_1_B DATA FIRST_RESID 206 DATA SEQUENCE MASKWDQKGM DIAYEEALLG YKEGGVPIGG CLINNKDGSV LGRGHNMRFQ DATA SEQUENCE KGSATLHGEI STLENCGRLE GKVYKDTTLY TTLSPCEMCT GAIIMYGIPR DATA SEQUENCE CVIGENVNFK SKGEKYLQTR GHEVVVVDDE RCKKLMKQFI DERPQDWFED DATA SEQUENCE IGE 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 206 M HA 0.000 nan 4.480 nan 0.000 0.227 206 M C 0.000 176.314 176.300 0.023 0.000 1.140 206 M CA 0.000 55.311 55.300 0.019 0.000 0.988 206 M CB 0.000 32.614 32.600 0.024 0.000 1.302 207 A N 1.421 124.258 122.820 0.028 0.000 1.715 207 A HA 0.492 4.811 4.320 -0.001 0.000 0.273 207 A C -0.817 176.789 177.584 0.037 0.000 1.136 207 A CA -0.247 51.810 52.037 0.035 0.000 0.907 207 A CB 0.333 19.344 19.000 0.018 0.000 1.152 207 A HN 0.684 nan 8.150 nan 0.000 0.375 208 S N 0.844 116.590 115.700 0.076 0.000 2.563 208 S HA 0.205 4.675 4.470 -0.001 0.000 0.284 208 S C 1.446 176.066 174.600 0.033 0.000 1.331 208 S CA 0.720 58.979 58.200 0.099 0.000 1.047 208 S CB 0.397 63.727 63.200 0.217 0.000 0.859 208 S HN 0.842 nan 8.310 nan 0.000 0.514 209 K N 2.275 122.603 120.400 -0.120 0.000 2.486 209 K HA 0.048 4.367 4.320 -0.001 0.000 0.194 209 K C 0.477 176.868 176.600 -0.348 0.000 1.033 209 K CA 0.594 56.696 56.287 -0.309 0.000 1.004 209 K CB -0.051 32.136 32.500 -0.522 0.000 0.798 209 K HN 0.709 nan 8.250 nan 0.000 0.495 210 W N 1.458 122.801 121.300 0.071 0.000 3.239 210 W HA 0.219 4.879 4.660 -0.001 0.000 0.348 210 W C 0.452 176.974 176.519 0.005 0.000 1.183 210 W CA -0.690 56.685 57.345 0.049 0.000 1.819 210 W CB 0.322 29.837 29.460 0.092 0.000 1.091 210 W HN 0.006 nan 8.180 nan 0.000 0.629 211 D N 0.451 120.989 120.400 0.229 0.000 2.149 211 D HA -0.227 4.412 4.640 -0.001 0.000 0.198 211 D C 1.990 178.263 176.300 -0.045 0.000 0.990 211 D CA 1.420 55.522 54.000 0.169 0.000 0.839 211 D CB -0.241 40.695 40.800 0.227 0.000 0.948 211 D HN 0.160 nan 8.370 nan 0.000 0.460 212 Q N 0.767 120.554 119.800 -0.022 0.000 2.172 212 Q HA -0.057 4.282 4.340 -0.001 0.000 0.200 212 Q C 1.875 177.829 176.000 -0.077 0.000 0.964 212 Q CA 1.249 57.025 55.803 -0.045 0.000 0.855 212 Q CB -0.004 28.720 28.738 -0.024 0.000 0.918 212 Q HN 0.213 nan 8.270 nan 0.000 0.444 213 K N -1.102 119.265 120.400 -0.055 0.000 2.001 213 K HA -0.096 4.223 4.320 -0.001 0.000 0.208 213 K C 1.896 178.381 176.600 -0.191 0.000 1.048 213 K CA 1.465 57.727 56.287 -0.041 0.000 0.932 213 K CB -0.636 31.926 32.500 0.103 0.000 0.715 213 K HN 0.308 nan 8.250 nan 0.000 0.437 214 G N 1.325 109.828 108.800 -0.496 0.000 2.421 214 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.216 214 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.216 214 G C 1.401 175.934 174.900 -0.610 0.000 1.171 214 G CA 1.073 45.588 45.100 -0.975 0.000 0.775 214 G HN 0.312 nan 8.290 nan 0.000 0.543 215 M N 1.086 120.391 119.600 -0.492 0.000 2.159 215 M HA 0.008 4.487 4.480 -0.001 0.000 0.263 215 M C 1.728 178.019 176.300 -0.015 0.000 1.063 215 M CA 1.302 56.536 55.300 -0.109 0.000 1.110 215 M CB -0.471 32.112 32.600 -0.028 0.000 1.374 215 M HN 0.090 nan 8.290 nan 0.000 0.411 216 D N -0.175 120.203 120.400 -0.036 0.000 2.117 216 D HA -0.100 4.540 4.640 -0.001 0.000 0.198 216 D C 2.110 178.454 176.300 0.072 0.000 0.982 216 D CA 1.524 55.555 54.000 0.051 0.000 0.828 216 D CB -0.273 40.542 40.800 0.025 0.000 0.967 216 D HN 0.432 nan 8.370 nan 0.000 0.464 217 I N 1.141 121.716 120.570 0.009 0.000 2.252 217 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 217 I C 2.488 178.633 176.117 0.048 0.000 1.102 217 I CA 0.874 62.185 61.300 0.018 0.000 1.385 217 I CB -0.218 37.782 38.000 0.000 0.000 1.064 217 I HN -0.086 nan 8.210 nan 0.000 0.414 218 A N 0.346 123.207 122.820 0.070 0.000 1.908 218 A HA -0.301 4.019 4.320 -0.001 0.000 0.218 218 A C 2.311 179.970 177.584 0.126 0.000 1.181 218 A CA 1.760 53.865 52.037 0.113 0.000 0.627 218 A CB -1.040 18.050 19.000 0.150 0.000 0.818 218 A HN 0.528 nan 8.150 nan 0.000 0.445 219 Y N 0.983 121.283 120.300 0.001 0.000 2.200 219 Y HA -0.150 4.399 4.550 -0.001 0.000 0.290 219 Y C 2.175 178.062 175.900 -0.022 0.000 1.137 219 Y CA 1.873 59.964 58.100 -0.015 0.000 1.163 219 Y CB -0.462 37.984 38.460 -0.023 0.000 0.988 219 Y HN 0.520 nan 8.280 nan 0.000 0.518 220 E N -0.288 119.832 120.200 -0.133 0.000 2.085 220 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 220 E C 2.039 178.523 176.600 -0.193 0.000 0.994 220 E CA 1.283 57.556 56.400 -0.212 0.000 0.801 220 E CB -0.111 29.541 29.700 -0.080 0.000 0.743 220 E HN 0.460 nan 8.360 nan 0.000 0.453 221 E N 0.499 120.645 120.200 -0.090 0.000 2.110 221 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 221 E C 2.052 178.551 176.600 -0.169 0.000 0.988 221 E CA 1.017 57.375 56.400 -0.069 0.000 0.804 221 E CB -0.221 29.534 29.700 0.090 0.000 0.745 221 E HN 0.252 nan 8.360 nan 0.000 0.458 222 A N 0.901 123.653 122.820 -0.115 0.000 1.933 222 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 222 A C 2.369 179.851 177.584 -0.171 0.000 1.175 222 A CA 0.965 52.939 52.037 -0.104 0.000 0.628 222 A CB -0.566 18.421 19.000 -0.022 0.000 0.814 222 A HN 0.170 nan 8.150 nan 0.000 0.444 223 L N -1.252 119.795 121.223 -0.294 0.000 2.044 223 L HA -0.131 4.209 4.340 -0.001 0.000 0.205 223 L C 2.520 179.302 176.870 -0.147 0.000 1.075 223 L CA 0.988 55.686 54.840 -0.236 0.000 0.747 223 L CB -0.546 41.288 42.059 -0.375 0.000 0.903 223 L HN 0.444 nan 8.230 nan 0.000 0.435 224 L N 0.474 121.551 121.223 -0.242 0.000 1.971 224 L HA -0.152 4.187 4.340 -0.001 0.000 0.215 224 L C 2.400 179.071 176.870 -0.332 0.000 1.072 224 L CA 2.392 57.069 54.840 -0.271 0.000 0.758 224 L CB -1.345 40.514 42.059 -0.333 0.000 0.889 224 L HN 0.188 nan 8.230 nan 0.000 0.433 225 G N -2.008 106.431 108.800 -0.601 0.000 2.469 225 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.219 225 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.219 225 G C 1.607 176.469 174.900 -0.063 0.000 1.150 225 G CA 1.143 46.037 45.100 -0.343 0.000 0.763 225 G HN 0.560 nan 8.290 nan 0.000 0.561 226 Y N 1.341 121.551 120.300 -0.149 0.000 2.181 226 Y HA -0.081 4.468 4.550 -0.001 0.000 0.288 226 Y C 2.705 178.576 175.900 -0.049 0.000 1.146 226 Y CA 2.121 60.177 58.100 -0.073 0.000 1.164 226 Y CB -0.152 38.263 38.460 -0.075 0.000 0.982 226 Y HN 0.184 nan 8.280 nan 0.000 0.515 227 K N 0.467 120.805 120.400 -0.103 0.000 2.283 227 K HA -0.170 4.150 4.320 -0.001 0.000 0.202 227 K C 1.279 177.793 176.600 -0.143 0.000 1.048 227 K CA 1.625 57.826 56.287 -0.143 0.000 0.948 227 K CB -0.105 32.358 32.500 -0.062 0.000 0.742 227 K HN 0.505 nan 8.250 nan 0.000 0.458 228 E N -0.986 119.150 120.200 -0.105 0.000 2.489 228 E HA 0.029 4.378 4.350 -0.001 0.000 0.193 228 E C 0.600 177.167 176.600 -0.054 0.000 1.057 228 E CA 0.371 56.745 56.400 -0.045 0.000 0.866 228 E CB 0.417 30.136 29.700 0.032 0.000 0.916 228 E HN 0.543 nan 8.360 nan 0.000 0.500 229 G N 0.893 109.608 108.800 -0.142 0.000 2.141 229 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.242 229 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.242 229 G C 0.363 175.210 174.900 -0.088 0.000 0.982 229 G CA -0.181 44.824 45.100 -0.159 0.000 0.662 229 G HN 0.484 nan 8.290 nan 0.000 0.527 230 G N -1.356 107.455 108.800 0.018 0.000 2.753 230 G HA2 0.689 4.649 3.960 -0.001 0.000 0.285 230 G HA3 0.689 4.649 3.960 -0.001 0.000 0.285 230 G C 0.137 175.061 174.900 0.040 0.000 1.344 230 G CA -0.087 45.108 45.100 0.158 0.000 1.050 230 G HN 0.929 nan 8.290 nan 0.000 0.532 231 V N 2.245 122.151 119.914 -0.013 0.000 2.485 231 V HA 0.151 4.270 4.120 -0.001 0.000 0.287 231 V C -1.425 174.499 176.094 -0.284 0.000 1.022 231 V CA -0.748 61.236 62.300 -0.526 0.000 1.067 231 V CB 1.018 32.689 31.823 -0.253 0.000 0.967 231 V HN 0.586 nan 8.190 nan 0.000 0.479 232 P HA 0.215 nan 4.420 nan 0.000 0.238 232 P C -0.507 176.727 177.300 -0.110 0.000 1.729 232 P CA 0.460 63.492 63.100 -0.114 0.000 1.055 232 P CB -0.233 31.420 31.700 -0.078 0.000 1.980 233 I N 0.884 121.424 120.570 -0.050 0.000 2.500 233 I HA 0.491 4.660 4.170 -0.001 0.000 0.286 233 I C 0.530 176.694 176.117 0.078 0.000 1.063 233 I CA -0.630 60.668 61.300 -0.004 0.000 1.062 233 I CB 2.440 40.417 38.000 -0.037 0.000 1.223 233 I HN 0.086 nan 8.210 nan 0.000 0.435 234 G N 3.207 112.062 108.800 0.091 0.000 2.685 234 G HA2 0.908 4.867 3.960 -0.001 0.000 0.298 234 G HA3 0.908 4.867 3.960 -0.001 0.000 0.298 234 G C -0.830 174.148 174.900 0.131 0.000 1.277 234 G CA -0.855 44.324 45.100 0.131 0.000 0.986 234 G HN 0.814 nan 8.290 nan 0.000 0.487 235 G N -2.174 106.709 108.800 0.138 0.000 2.550 235 G HA2 0.692 4.651 3.960 -0.001 0.000 0.293 235 G HA3 0.692 4.651 3.960 -0.001 0.000 0.293 235 G C -1.007 173.980 174.900 0.144 0.000 1.402 235 G CA 0.218 45.409 45.100 0.151 0.000 0.784 235 G HN 1.987 nan 8.290 nan 0.000 0.482 236 C N -1.443 117.965 119.300 0.179 0.000 3.307 236 C HA 0.816 5.275 4.460 -0.001 0.000 0.333 236 C C -1.577 173.532 174.990 0.199 0.000 1.291 236 C CA -1.012 58.100 59.018 0.157 0.000 1.273 236 C CB 0.734 28.551 27.740 0.128 0.000 1.580 236 C HN 1.168 nan 8.230 nan 0.000 0.481 237 L N 2.367 123.667 121.223 0.127 0.000 2.333 237 L HA 0.861 5.200 4.340 -0.001 0.000 0.280 237 L C -0.713 176.198 176.870 0.068 0.000 1.004 237 L CA -0.690 54.209 54.840 0.098 0.000 0.820 237 L CB 1.110 43.203 42.059 0.057 0.000 1.247 237 L HN 0.800 nan 8.230 nan 0.000 0.416 238 I N 4.194 124.814 120.570 0.083 0.000 2.569 238 I HA 0.351 4.520 4.170 -0.001 0.000 0.296 238 I C -0.313 175.749 176.117 -0.091 0.000 1.028 238 I CA -0.857 60.438 61.300 -0.008 0.000 1.082 238 I CB 1.912 39.956 38.000 0.073 0.000 1.264 238 I HN 0.582 nan 8.210 nan 0.000 0.429 239 N N 4.812 123.397 118.700 -0.192 0.000 2.442 239 N HA 0.066 4.805 4.740 -0.001 0.000 0.265 239 N C 0.508 175.876 175.510 -0.237 0.000 1.138 239 N CA 0.149 53.090 53.050 -0.183 0.000 0.956 239 N CB 0.804 39.177 38.487 -0.190 0.000 1.067 239 N HN 0.523 nan 8.380 nan 0.000 0.474 240 N N 3.698 122.349 118.700 -0.081 0.000 2.289 240 N HA -0.119 4.621 4.740 -0.001 0.000 0.184 240 N C 0.993 176.592 175.510 0.147 0.000 1.016 240 N CA 1.085 54.164 53.050 0.048 0.000 0.872 240 N CB 0.239 38.789 38.487 0.105 0.000 0.973 240 N HN 0.599 nan 8.380 nan 0.000 0.433 241 K N 0.519 120.953 120.400 0.056 0.000 1.991 241 K HA -0.082 4.238 4.320 -0.001 0.000 0.207 241 K C 0.815 177.515 176.600 0.166 0.000 1.045 241 K CA 1.544 57.901 56.287 0.116 0.000 0.937 241 K CB 0.062 32.593 32.500 0.051 0.000 0.720 241 K HN 0.247 nan 8.250 nan 0.000 0.438 242 D N -1.688 118.705 120.400 -0.011 0.000 2.431 242 D HA 0.104 4.744 4.640 -0.001 0.000 0.213 242 D C 0.717 176.722 176.300 -0.492 0.000 1.130 242 D CA 0.306 54.292 54.000 -0.023 0.000 0.834 242 D CB 0.499 41.278 40.800 -0.035 0.000 0.985 242 D HN 0.261 nan 8.370 nan 0.000 0.504 243 G N 0.405 108.507 108.800 -1.162 0.000 2.179 243 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.257 243 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.257 243 G C 0.199 174.550 174.900 -0.915 0.000 1.010 243 G CA 0.413 44.222 45.100 -2.152 0.000 0.736 243 G HN 0.411 nan 8.290 nan 0.000 0.513 244 S N -0.914 114.480 115.700 -0.510 0.000 2.549 244 S HA 0.392 4.861 4.470 -0.001 0.000 0.283 244 S C 0.651 175.118 174.600 -0.221 0.000 1.320 244 S CA -0.320 57.712 58.200 -0.279 0.000 1.058 244 S CB 2.174 65.260 63.200 -0.190 0.000 0.882 244 S HN 0.575 nan 8.310 nan 0.000 0.498 245 V N 5.391 125.219 119.914 -0.144 0.000 2.322 245 V HA 0.109 4.228 4.120 -0.001 0.000 0.258 245 V C 1.171 177.225 176.094 -0.067 0.000 1.074 245 V CA -0.067 62.182 62.300 -0.085 0.000 0.909 245 V CB -0.071 31.722 31.823 -0.050 0.000 1.090 245 V HN 0.835 nan 8.190 nan 0.000 0.486 246 L N 3.735 124.915 121.223 -0.071 0.000 2.131 246 L HA 0.157 4.496 4.340 -0.001 0.000 0.210 246 L C 1.201 178.044 176.870 -0.044 0.000 1.092 246 L CA 1.452 56.247 54.840 -0.075 0.000 0.759 246 L CB -0.222 41.774 42.059 -0.105 0.000 0.903 246 L HN 0.770 nan 8.230 nan 0.000 0.435 247 G N -0.541 108.251 108.800 -0.014 0.000 2.489 247 G HA2 0.561 4.520 3.960 -0.001 0.000 0.291 247 G HA3 0.561 4.520 3.960 -0.001 0.000 0.291 247 G C -1.704 173.215 174.900 0.033 0.000 1.487 247 G CA -0.855 44.248 45.100 0.006 0.000 0.795 247 G HN 0.111 nan 8.290 nan 0.000 0.513 248 R N -0.583 119.940 120.500 0.039 0.000 2.680 248 R HA 0.878 5.217 4.340 -0.001 0.000 0.269 248 R C -0.273 176.067 176.300 0.065 0.000 1.026 248 R CA -0.612 55.526 56.100 0.063 0.000 0.889 248 R CB 1.837 32.173 30.300 0.061 0.000 1.241 248 R HN 1.814 nan 8.270 nan 0.000 0.463 249 G N 0.863 109.719 108.800 0.093 0.000 2.488 249 G HA2 0.522 4.482 3.960 -0.001 0.000 0.301 249 G HA3 0.522 4.482 3.960 -0.001 0.000 0.301 249 G C -1.730 173.261 174.900 0.151 0.000 1.339 249 G CA -0.643 44.497 45.100 0.068 0.000 0.803 249 G HN 0.937 nan 8.290 nan 0.000 0.482 250 H N -1.016 118.077 119.070 0.038 0.000 2.990 250 H HA 0.497 5.052 4.556 -0.001 0.000 0.336 250 H C -0.835 174.520 175.328 0.044 0.000 1.306 250 H CA -0.937 55.133 56.048 0.036 0.000 1.118 250 H CB 1.034 30.808 29.762 0.021 0.000 1.856 250 H HN 0.538 nan 8.280 nan 0.000 0.538 251 N N 0.751 119.538 118.700 0.145 0.000 2.412 251 N HA -0.057 4.682 4.740 -0.001 0.000 0.258 251 N C 0.127 175.690 175.510 0.088 0.000 1.236 251 N CA 0.209 53.317 53.050 0.096 0.000 0.882 251 N CB 0.379 38.916 38.487 0.083 0.000 1.066 251 N HN 0.500 nan 8.380 nan 0.000 0.465 252 M N 3.420 123.042 119.600 0.037 0.000 2.596 252 M HA 0.096 4.575 4.480 -0.001 0.000 0.364 252 M C 1.462 177.776 176.300 0.023 0.000 1.158 252 M CA -0.203 55.112 55.300 0.024 0.000 0.940 252 M CB -0.494 32.078 32.600 -0.046 0.000 1.388 252 M HN 0.619 nan 8.290 nan 0.000 0.522 253 R N 0.421 120.928 120.500 0.011 0.000 2.080 253 R HA -0.131 4.208 4.340 -0.001 0.000 0.236 253 R C 1.298 177.446 176.300 -0.254 0.000 1.137 253 R CA 2.097 58.105 56.100 -0.154 0.000 0.943 253 R CB -0.020 30.121 30.300 -0.265 0.000 0.846 253 R HN 0.183 nan 8.270 nan 0.000 0.431 254 F N 0.358 120.347 119.950 0.065 0.000 2.335 254 F HA 0.030 4.556 4.527 -0.001 0.000 0.296 254 F C 2.347 178.174 175.800 0.045 0.000 1.091 254 F CA 0.657 58.694 58.000 0.062 0.000 1.399 254 F CB -0.072 38.977 39.000 0.081 0.000 1.067 254 F HN 0.045 nan 8.300 nan 0.000 0.520 255 Q N 0.261 120.178 119.800 0.195 0.000 2.297 255 Q HA -0.043 4.296 4.340 -0.001 0.000 0.204 255 Q C 1.077 177.115 176.000 0.064 0.000 0.962 255 Q CA 1.159 57.035 55.803 0.122 0.000 0.879 255 Q CB -0.028 28.779 28.738 0.114 0.000 0.947 255 Q HN 0.312 nan 8.270 nan 0.000 0.462 256 K N -1.604 118.816 120.400 0.034 0.000 2.520 256 K HA 0.280 4.599 4.320 -0.001 0.000 0.206 256 K C 0.068 176.659 176.600 -0.016 0.000 1.122 256 K CA 0.285 56.576 56.287 0.006 0.000 1.045 256 K CB 1.481 33.977 32.500 -0.007 0.000 0.932 256 K HN 0.124 nan 8.250 nan 0.000 0.571 257 G N 2.600 111.380 108.800 -0.034 0.000 2.338 257 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.296 257 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.296 257 G C -0.258 174.595 174.900 -0.079 0.000 1.040 257 G CA 0.811 45.869 45.100 -0.070 0.000 1.004 257 G HN 0.279 nan 8.290 nan 0.000 0.509 258 S N -0.712 114.934 115.700 -0.091 0.000 2.451 258 S HA 0.761 5.230 4.470 -0.001 0.000 0.301 258 S C 1.094 175.636 174.600 -0.096 0.000 1.116 258 S CA 0.513 58.667 58.200 -0.077 0.000 1.093 258 S CB 1.572 64.740 63.200 -0.053 0.000 1.017 258 S HN 1.554 nan 8.310 nan 0.000 0.482 259 A N 3.161 125.926 122.820 -0.091 0.000 2.308 259 A HA 0.220 4.539 4.320 -0.001 0.000 0.217 259 A C 1.656 179.155 177.584 -0.141 0.000 1.216 259 A CA 0.816 52.791 52.037 -0.103 0.000 0.864 259 A CB -0.355 18.591 19.000 -0.090 0.000 0.902 259 A HN 0.968 nan 8.150 nan 0.000 0.499 260 T N -3.753 110.722 114.554 -0.130 0.000 2.958 260 T HA 0.298 4.647 4.350 -0.001 0.000 0.256 260 T C 0.625 175.238 174.700 -0.146 0.000 0.983 260 T CA -0.112 61.882 62.100 -0.177 0.000 0.924 260 T CB -0.411 68.386 68.868 -0.118 0.000 1.136 260 T HN 0.110 nan 8.240 nan 0.000 0.506 261 L N 2.978 124.163 121.223 -0.064 0.000 2.416 261 L HA 0.278 4.617 4.340 -0.001 0.000 0.243 261 L C 0.537 177.461 176.870 0.090 0.000 1.373 261 L CA -0.241 54.596 54.840 -0.005 0.000 1.227 261 L CB -0.800 41.250 42.059 -0.015 0.000 1.428 261 L HN 0.415 nan 8.230 nan 0.000 0.425 262 H N -0.324 118.739 119.070 -0.012 0.000 2.639 262 H HA 0.033 4.588 4.556 -0.001 0.000 0.373 262 H C 1.297 176.636 175.328 0.019 0.000 1.372 262 H CA -0.110 55.941 56.048 0.005 0.000 1.448 262 H CB 1.279 31.046 29.762 0.009 0.000 1.544 262 H HN 0.496 nan 8.280 nan 0.000 0.615 263 G N 0.951 109.837 108.800 0.144 0.000 2.529 263 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.219 263 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.219 263 G C 1.253 176.218 174.900 0.110 0.000 1.177 263 G CA 1.303 46.467 45.100 0.107 0.000 0.773 263 G HN 0.618 nan 8.290 nan 0.000 0.573 264 E N 0.230 120.507 120.200 0.128 0.000 2.072 264 E HA -0.043 4.306 4.350 -0.001 0.000 0.191 264 E C 2.547 179.206 176.600 0.098 0.000 0.985 264 E CA 0.610 57.078 56.400 0.113 0.000 0.801 264 E CB -0.139 29.631 29.700 0.118 0.000 0.750 264 E HN 0.361 nan 8.360 nan 0.000 0.452 265 I N 0.519 121.149 120.570 0.100 0.000 2.252 265 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 265 I C 2.352 178.498 176.117 0.050 0.000 1.102 265 I CA 1.135 62.474 61.300 0.065 0.000 1.385 265 I CB -1.266 36.753 38.000 0.030 0.000 1.064 265 I HN 0.108 nan 8.210 nan 0.000 0.414 266 S N 0.399 116.124 115.700 0.042 0.000 2.368 266 S HA -0.175 4.294 4.470 -0.001 0.000 0.225 266 S C 2.103 176.711 174.600 0.013 0.000 1.030 266 S CA 2.232 60.435 58.200 0.004 0.000 0.999 266 S CB -0.218 62.959 63.200 -0.039 0.000 0.844 266 S HN 0.477 nan 8.310 nan 0.000 0.459 267 T N 2.851 117.429 114.554 0.040 0.000 2.708 267 T HA 0.008 4.357 4.350 -0.001 0.000 0.266 267 T C 1.743 176.474 174.700 0.052 0.000 1.037 267 T CA 1.471 63.602 62.100 0.051 0.000 1.146 267 T CB -0.406 68.509 68.868 0.077 0.000 0.865 267 T HN 0.322 nan 8.240 nan 0.000 0.435 268 L N 0.570 121.832 121.223 0.066 0.000 2.046 268 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 268 L C 2.805 179.711 176.870 0.061 0.000 1.077 268 L CA 1.349 56.234 54.840 0.076 0.000 0.747 268 L CB -0.510 41.608 42.059 0.098 0.000 0.896 268 L HN 0.230 nan 8.230 nan 0.000 0.432 269 E N 0.743 120.973 120.200 0.050 0.000 2.085 269 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 269 E C 1.842 178.454 176.600 0.021 0.000 0.994 269 E CA 1.348 57.770 56.400 0.036 0.000 0.801 269 E CB -0.041 29.671 29.700 0.020 0.000 0.743 269 E HN 0.330 nan 8.360 nan 0.000 0.453 270 N N -0.680 118.027 118.700 0.013 0.000 2.453 270 N HA -0.099 4.640 4.740 -0.001 0.000 0.183 270 N C 1.181 176.692 175.510 0.001 0.000 1.041 270 N CA 0.846 53.898 53.050 0.004 0.000 0.900 270 N CB -0.367 38.121 38.487 0.001 0.000 0.961 270 N HN 0.269 nan 8.380 nan 0.000 0.443 271 C N -0.023 119.280 119.300 0.005 0.000 2.514 271 C HA 0.307 4.766 4.460 -0.001 0.000 0.271 271 C C 1.489 176.461 174.990 -0.029 0.000 1.399 271 C CA 0.328 59.335 59.018 -0.019 0.000 1.765 271 C CB -1.407 26.321 27.740 -0.021 0.000 1.893 271 C HN 0.597 nan 8.230 nan 0.000 0.531 272 G N 0.493 109.291 108.800 -0.004 0.000 2.828 272 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.463 272 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.463 272 G C -0.565 174.339 174.900 0.007 0.000 1.394 272 G CA -0.854 44.246 45.100 -0.000 0.000 0.862 272 G HN 0.556 nan 8.290 nan 0.000 0.540 273 R N -0.789 119.721 120.500 0.017 0.000 2.522 273 R HA 0.488 4.827 4.340 -0.001 0.000 0.284 273 R C 0.358 176.653 176.300 -0.007 0.000 1.032 273 R CA 0.320 56.442 56.100 0.036 0.000 1.049 273 R CB 0.139 30.463 30.300 0.039 0.000 0.956 273 R HN 0.470 nan 8.270 nan 0.000 0.422 274 L N 1.135 122.357 121.223 -0.002 0.000 2.415 274 L HA 0.311 4.650 4.340 -0.001 0.000 0.256 274 L C -0.182 176.672 176.870 -0.026 0.000 1.010 274 L CA -1.211 53.565 54.840 -0.108 0.000 0.826 274 L CB 2.114 43.943 42.059 -0.384 0.000 1.405 274 L HN 0.441 nan 8.230 nan 0.000 0.410 275 E N 0.786 120.949 120.200 -0.062 0.000 2.414 275 E HA 0.017 4.367 4.350 -0.001 0.000 0.263 275 E C 0.863 177.501 176.600 0.063 0.000 1.000 275 E CA 0.625 57.030 56.400 0.008 0.000 0.914 275 E CB 1.436 31.124 29.700 -0.019 0.000 0.948 275 E HN 0.805 nan 8.360 nan 0.000 0.444 276 G N 3.763 112.668 108.800 0.175 0.000 2.469 276 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.220 276 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.220 276 G C 1.361 176.402 174.900 0.234 0.000 1.136 276 G CA 0.755 46.035 45.100 0.299 0.000 0.759 276 G HN 0.438 nan 8.290 nan 0.000 0.562 277 K N -0.188 120.274 120.400 0.103 0.000 2.209 277 K HA 0.028 4.347 4.320 -0.001 0.000 0.204 277 K C 2.527 179.133 176.600 0.010 0.000 1.048 277 K CA 0.635 56.958 56.287 0.059 0.000 0.940 277 K CB -0.105 32.411 32.500 0.027 0.000 0.729 277 K HN 0.238 nan 8.250 nan 0.000 0.451 278 V N 0.581 120.446 119.914 -0.081 0.000 2.392 278 V HA -0.265 3.854 4.120 -0.001 0.000 0.249 278 V C 1.688 177.657 176.094 -0.208 0.000 1.059 278 V CA 1.714 63.891 62.300 -0.205 0.000 1.051 278 V CB -0.589 31.008 31.823 -0.376 0.000 0.658 278 V HN 0.264 nan 8.190 nan 0.000 0.455 279 Y N 0.203 120.473 120.300 -0.049 0.000 2.373 279 Y HA -0.061 4.488 4.550 -0.001 0.000 0.293 279 Y C 2.352 178.254 175.900 0.002 0.000 1.129 279 Y CA 0.643 58.719 58.100 -0.041 0.000 1.226 279 Y CB -0.355 38.084 38.460 -0.036 0.000 1.000 279 Y HN 0.123 nan 8.280 nan 0.000 0.549 280 K N -0.143 120.351 120.400 0.156 0.000 2.360 280 K HA -0.151 4.168 4.320 -0.001 0.000 0.201 280 K C 0.100 176.734 176.600 0.056 0.000 1.046 280 K CA 1.081 57.428 56.287 0.099 0.000 0.940 280 K CB -0.124 32.421 32.500 0.074 0.000 0.748 280 K HN 0.245 nan 8.250 nan 0.000 0.465 281 D N 0.887 121.309 120.400 0.036 0.000 2.938 281 D HA 0.055 4.694 4.640 -0.001 0.000 0.369 281 D C -0.793 175.513 176.300 0.010 0.000 1.301 281 D CA -0.115 53.898 54.000 0.022 0.000 0.805 281 D CB 0.343 41.150 40.800 0.011 0.000 1.161 281 D HN 0.122 nan 8.370 nan 0.000 0.474 282 T N -3.107 111.460 114.554 0.023 0.000 2.831 282 T HA 0.747 5.096 4.350 -0.001 0.000 0.287 282 T C -0.235 174.464 174.700 -0.002 0.000 1.070 282 T CA -0.596 61.506 62.100 0.004 0.000 1.010 282 T CB 2.138 71.008 68.868 0.005 0.000 1.264 282 T HN -0.140 nan 8.240 nan 0.000 0.532 283 T N 2.259 116.784 114.554 -0.048 0.000 2.879 283 T HA 0.527 4.876 4.350 -0.001 0.000 0.290 283 T C -1.252 173.276 174.700 -0.286 0.000 0.993 283 T CA -0.739 61.245 62.100 -0.194 0.000 0.975 283 T CB 1.291 69.975 68.868 -0.307 0.000 0.981 283 T HN 0.675 nan 8.240 nan 0.000 0.439 284 L N 4.627 125.693 121.223 -0.262 0.000 2.275 284 L HA 0.541 4.881 4.340 -0.001 0.000 0.288 284 L C -1.492 175.214 176.870 -0.274 0.000 1.046 284 L CA -0.575 54.173 54.840 -0.152 0.000 0.805 284 L CB 0.334 42.375 42.059 -0.031 0.000 1.193 284 L HN 0.685 nan 8.230 nan 0.000 0.426 285 Y N 3.153 123.496 120.300 0.072 0.000 2.331 285 Y HA 0.456 5.005 4.550 -0.001 0.000 0.338 285 Y C 0.614 176.560 175.900 0.077 0.000 0.992 285 Y CA -0.375 57.770 58.100 0.075 0.000 1.121 285 Y CB 1.878 40.383 38.460 0.076 0.000 1.184 285 Y HN 0.561 nan 8.280 nan 0.000 0.469 286 T N 0.834 115.511 114.554 0.206 0.000 2.921 286 T HA 0.200 4.549 4.350 -0.001 0.000 0.297 286 T C 0.865 175.653 174.700 0.148 0.000 1.013 286 T CA -0.262 61.934 62.100 0.159 0.000 0.990 286 T CB 0.850 69.795 68.868 0.127 0.000 1.023 286 T HN 0.784 nan 8.240 nan 0.000 0.447 287 T N 2.878 117.511 114.554 0.131 0.000 3.007 287 T HA 0.118 4.467 4.350 -0.001 0.000 0.270 287 T C 0.512 175.266 174.700 0.089 0.000 1.107 287 T CA 0.498 62.663 62.100 0.109 0.000 1.118 287 T CB -0.161 68.772 68.868 0.109 0.000 0.889 287 T HN 0.327 nan 8.240 nan 0.000 0.506 288 L N 0.677 121.964 121.223 0.106 0.000 2.431 288 L HA 0.621 4.960 4.340 -0.001 0.000 0.266 288 L C -0.147 176.841 176.870 0.196 0.000 0.978 288 L CA -0.775 54.148 54.840 0.140 0.000 0.822 288 L CB 2.209 44.344 42.059 0.126 0.000 1.310 288 L HN 0.055 nan 8.230 nan 0.000 0.409 289 S N 5.570 121.401 115.700 0.219 0.000 2.593 289 S HA 0.156 4.625 4.470 -0.001 0.000 0.300 289 S C -2.249 172.540 174.600 0.315 0.000 1.267 289 S CA -0.604 57.715 58.200 0.199 0.000 1.065 289 S CB 0.052 63.317 63.200 0.109 0.000 0.807 289 S HN 0.508 nan 8.310 nan 0.000 0.499 290 P HA 0.121 nan 4.420 nan 0.000 0.268 290 P C 0.409 177.924 177.300 0.358 0.000 1.205 290 P CA -0.501 62.752 63.100 0.255 0.000 0.771 290 P CB -0.089 31.701 31.700 0.149 0.000 0.858 291 C N 2.127 121.668 119.300 0.401 0.000 2.470 291 C HA 0.287 4.746 4.460 -0.001 0.000 0.350 291 C C 2.060 177.196 174.990 0.242 0.000 1.341 291 C CA -0.331 58.946 59.018 0.431 0.000 2.440 291 C CB -0.680 27.263 27.740 0.338 0.000 2.295 291 C HN 0.606 nan 8.230 nan 0.000 0.645 292 E N -0.291 120.022 120.200 0.188 0.000 2.160 292 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 292 E C 2.022 178.672 176.600 0.084 0.000 0.991 292 E CA 2.059 58.525 56.400 0.110 0.000 0.810 292 E CB -0.245 29.491 29.700 0.060 0.000 0.742 292 E HN 0.810 nan 8.360 nan 0.000 0.466 293 M N -0.337 119.308 119.600 0.075 0.000 2.077 293 M HA -0.168 4.311 4.480 -0.001 0.000 0.261 293 M C 1.896 178.220 176.300 0.041 0.000 1.070 293 M CA 1.528 56.843 55.300 0.025 0.000 1.125 293 M CB -0.090 32.486 32.600 -0.040 0.000 1.339 293 M HN 0.224 nan 8.290 nan 0.000 0.409 294 C N 0.378 119.734 119.300 0.094 0.000 2.435 294 C HA -0.086 4.373 4.460 -0.001 0.000 0.279 294 C C 2.630 177.658 174.990 0.063 0.000 1.321 294 C CA 1.428 60.502 59.018 0.095 0.000 1.752 294 C CB -1.321 26.512 27.740 0.156 0.000 1.959 294 C HN 0.633 nan 8.230 nan 0.000 0.500 295 T N 0.672 115.272 114.554 0.076 0.000 2.708 295 T HA -0.081 4.268 4.350 -0.001 0.000 0.266 295 T C 2.020 176.725 174.700 0.008 0.000 1.037 295 T CA 1.899 64.026 62.100 0.045 0.000 1.146 295 T CB -0.613 68.318 68.868 0.105 0.000 0.865 295 T HN 0.678 nan 8.240 nan 0.000 0.435 296 G N 0.802 109.625 108.800 0.038 0.000 2.432 296 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.219 296 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.219 296 G C 1.739 176.612 174.900 -0.046 0.000 1.135 296 G CA 0.932 46.040 45.100 0.014 0.000 0.767 296 G HN 0.585 nan 8.290 nan 0.000 0.550 297 A N 0.868 123.666 122.820 -0.037 0.000 1.929 297 A HA 0.127 4.446 4.320 -0.001 0.000 0.216 297 A C 2.314 179.881 177.584 -0.028 0.000 1.176 297 A CA 1.064 53.072 52.037 -0.048 0.000 0.628 297 A CB -0.190 18.820 19.000 0.016 0.000 0.816 297 A HN 0.259 nan 8.150 nan 0.000 0.444 298 I N 0.254 120.801 120.570 -0.039 0.000 2.179 298 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 298 I C 2.427 178.480 176.117 -0.107 0.000 1.088 298 I CA 1.387 62.646 61.300 -0.069 0.000 1.357 298 I CB -1.300 36.605 38.000 -0.160 0.000 1.051 298 I HN 0.298 nan 8.210 nan 0.000 0.409 299 I N -0.093 120.366 120.570 -0.185 0.000 2.179 299 I HA -0.312 3.857 4.170 -0.001 0.000 0.242 299 I C 2.709 178.816 176.117 -0.017 0.000 1.088 299 I CA 1.148 62.385 61.300 -0.105 0.000 1.357 299 I CB -0.383 37.540 38.000 -0.128 0.000 1.051 299 I HN 0.238 nan 8.210 nan 0.000 0.409 300 M N 0.408 119.947 119.600 -0.101 0.000 2.080 300 M HA -0.272 4.207 4.480 -0.001 0.000 0.260 300 M C 2.142 178.318 176.300 -0.206 0.000 1.068 300 M CA 2.258 57.444 55.300 -0.191 0.000 1.109 300 M CB -0.643 31.758 32.600 -0.333 0.000 1.342 300 M HN 0.181 nan 8.290 nan 0.000 0.405 301 Y N 0.308 120.509 120.300 -0.165 0.000 2.578 301 Y HA 0.219 4.768 4.550 -0.001 0.000 0.297 301 Y C 1.594 177.448 175.900 -0.076 0.000 1.176 301 Y CA 0.567 58.504 58.100 -0.272 0.000 1.315 301 Y CB -0.773 37.266 38.460 -0.701 0.000 1.031 301 Y HN 0.567 nan 8.280 nan 0.000 0.524 302 G N 0.998 109.889 108.800 0.151 0.000 2.221 302 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.265 302 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.265 302 G C 0.093 175.122 174.900 0.216 0.000 1.041 302 G CA 0.075 45.286 45.100 0.185 0.000 0.807 302 G HN 0.347 nan 8.290 nan 0.000 0.502 303 I N 1.542 122.255 120.570 0.239 0.000 2.505 303 I HA 0.092 4.261 4.170 -0.001 0.000 0.287 303 I C 0.216 176.487 176.117 0.255 0.000 1.104 303 I CA -1.593 59.827 61.300 0.200 0.000 1.387 303 I CB 1.022 39.108 38.000 0.143 0.000 1.404 303 I HN 0.031 nan 8.210 nan 0.000 0.528 304 P HA -0.114 nan 4.420 nan 0.000 0.217 304 P C 0.193 177.567 177.300 0.123 0.000 1.150 304 P CA 1.367 64.520 63.100 0.088 0.000 0.832 304 P CB 0.365 32.079 31.700 0.023 0.000 0.787 305 R N -1.459 119.086 120.500 0.074 0.000 2.740 305 R HA 0.589 4.929 4.340 -0.001 0.000 0.282 305 R C -1.078 175.200 176.300 -0.038 0.000 0.969 305 R CA -0.664 55.450 56.100 0.023 0.000 0.918 305 R CB 1.957 32.246 30.300 -0.018 0.000 1.175 305 R HN 0.017 nan 8.270 nan 0.000 0.464 306 C N 2.879 122.153 119.300 -0.043 0.000 2.478 306 C HA 0.456 4.915 4.460 -0.001 0.000 0.334 306 C C -0.740 174.217 174.990 -0.057 0.000 1.106 306 C CA -0.393 58.581 59.018 -0.073 0.000 1.363 306 C CB 0.452 28.175 27.740 -0.029 0.000 1.941 306 C HN 0.598 nan 8.230 nan 0.000 0.436 307 V N 7.750 127.593 119.914 -0.117 0.000 2.407 307 V HA 0.473 4.592 4.120 -0.001 0.000 0.278 307 V C 0.185 176.341 176.094 0.104 0.000 1.037 307 V CA -0.057 62.258 62.300 0.023 0.000 0.900 307 V CB 1.383 33.281 31.823 0.124 0.000 0.983 307 V HN 0.743 nan 8.190 nan 0.000 0.459 308 I N 3.530 124.161 120.570 0.102 0.000 2.404 308 I HA 0.411 4.580 4.170 -0.001 0.000 0.293 308 I C 1.503 177.679 176.117 0.097 0.000 0.992 308 I CA -0.286 61.076 61.300 0.103 0.000 1.149 308 I CB 1.894 39.941 38.000 0.079 0.000 1.315 308 I HN 0.685 nan 8.210 nan 0.000 0.446 309 G N 5.059 113.917 108.800 0.097 0.000 2.453 309 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.215 309 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.215 309 G C 0.171 175.093 174.900 0.037 0.000 1.201 309 G CA 0.924 46.060 45.100 0.061 0.000 0.784 309 G HN 0.748 nan 8.290 nan 0.000 0.545 310 E N -1.370 118.858 120.200 0.047 0.000 2.388 310 E HA 0.402 4.752 4.350 -0.001 0.000 0.280 310 E C -1.009 175.627 176.600 0.059 0.000 1.019 310 E CA -0.955 55.467 56.400 0.036 0.000 0.806 310 E CB 0.706 30.414 29.700 0.013 0.000 1.246 310 E HN 0.120 nan 8.360 nan 0.000 0.443 311 N N 1.042 119.769 118.700 0.046 0.000 2.365 311 N HA 0.133 4.872 4.740 -0.001 0.000 0.257 311 N C -0.278 175.254 175.510 0.036 0.000 1.287 311 N CA -0.262 52.816 53.050 0.047 0.000 0.882 311 N CB 0.490 38.987 38.487 0.017 0.000 1.250 311 N HN 0.259 nan 8.380 nan 0.000 0.507 312 V N 0.697 120.637 119.914 0.042 0.000 2.426 312 V HA -0.007 4.112 4.120 -0.001 0.000 0.242 312 V C 1.552 177.686 176.094 0.066 0.000 1.036 312 V CA 1.431 63.754 62.300 0.038 0.000 1.044 312 V CB -0.620 31.215 31.823 0.020 0.000 0.688 312 V HN 0.317 nan 8.190 nan 0.000 0.462 313 N N -1.126 117.618 118.700 0.074 0.000 2.331 313 N HA 0.055 4.794 4.740 -0.001 0.000 0.180 313 N C -0.064 175.618 175.510 0.288 0.000 1.019 313 N CA 0.753 53.860 53.050 0.094 0.000 0.881 313 N CB 0.298 38.761 38.487 -0.040 0.000 0.972 313 N HN 0.491 nan 8.380 nan 0.000 0.435 314 F N -0.083 119.940 119.950 0.122 0.000 2.672 314 F HA 0.415 4.941 4.527 -0.001 0.000 0.311 314 F C -1.798 174.093 175.800 0.153 0.000 1.113 314 F CA -1.004 57.129 58.000 0.221 0.000 0.996 314 F CB 1.402 40.645 39.000 0.406 0.000 1.286 314 F HN -0.402 nan 8.300 nan 0.000 0.441 315 K N 4.080 123.889 120.400 -0.983 0.000 2.571 315 K HA 0.523 4.842 4.320 -0.001 0.000 0.252 315 K C -1.591 174.511 176.600 -0.830 0.000 0.956 315 K CA -0.436 55.415 56.287 -0.727 0.000 0.822 315 K CB 1.767 34.108 32.500 -0.266 0.000 1.286 315 K HN 0.810 nan 8.250 nan 0.000 0.439 316 S N 2.313 117.648 115.700 -0.608 0.000 2.767 316 S HA 0.393 4.862 4.470 -0.001 0.000 0.300 316 S C 0.637 175.172 174.600 -0.108 0.000 1.123 316 S CA -0.768 57.269 58.200 -0.273 0.000 0.992 316 S CB 1.462 64.649 63.200 -0.021 0.000 1.138 316 S HN 0.665 nan 8.310 nan 0.000 0.550 317 K N 0.002 120.375 120.400 -0.044 0.000 2.439 317 K HA 0.049 4.368 4.320 -0.001 0.000 0.197 317 K C 1.970 178.595 176.600 0.040 0.000 1.041 317 K CA 0.764 57.041 56.287 -0.016 0.000 0.970 317 K CB -0.719 31.759 32.500 -0.037 0.000 0.773 317 K HN 0.777 nan 8.250 nan 0.000 0.479 318 G N 1.529 110.364 108.800 0.059 0.000 2.450 318 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.220 318 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.220 318 G C 1.273 176.240 174.900 0.112 0.000 1.130 318 G CA 0.540 45.717 45.100 0.128 0.000 0.760 318 G HN 0.343 nan 8.290 nan 0.000 0.557 319 E N -0.143 120.092 120.200 0.059 0.000 2.031 319 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 319 E C 2.451 179.086 176.600 0.058 0.000 0.994 319 E CA 1.170 57.597 56.400 0.044 0.000 0.800 319 E CB -0.001 29.708 29.700 0.015 0.000 0.752 319 E HN 0.183 nan 8.360 nan 0.000 0.447 320 K N 0.083 120.524 120.400 0.069 0.000 2.155 320 K HA -0.154 4.165 4.320 -0.001 0.000 0.203 320 K C 1.876 178.558 176.600 0.137 0.000 1.052 320 K CA 0.955 57.291 56.287 0.081 0.000 0.948 320 K CB -0.679 31.867 32.500 0.077 0.000 0.728 320 K HN 0.166 nan 8.250 nan 0.000 0.448 321 Y N 0.972 121.275 120.300 0.005 0.000 2.181 321 Y HA -0.122 4.427 4.550 -0.002 0.000 0.288 321 Y C 1.679 177.593 175.900 0.024 0.000 1.146 321 Y CA 1.437 59.543 58.100 0.011 0.000 1.164 321 Y CB -0.352 38.108 38.460 0.001 0.000 0.982 321 Y HN -0.010 nan 8.280 nan 0.000 0.515 322 L N -0.258 120.958 121.223 -0.013 0.000 2.042 322 L HA -0.325 4.014 4.340 -0.001 0.000 0.210 322 L C 2.501 179.380 176.870 0.016 0.000 1.076 322 L CA 1.919 56.699 54.840 -0.099 0.000 0.749 322 L CB -0.610 41.403 42.059 -0.076 0.000 0.893 322 L HN 0.285 nan 8.230 nan 0.000 0.432 323 Q N -1.033 118.786 119.800 0.033 0.000 2.079 323 Q HA -0.168 4.171 4.340 -0.001 0.000 0.200 323 Q C 2.174 178.186 176.000 0.019 0.000 0.974 323 Q CA 1.868 57.695 55.803 0.040 0.000 0.840 323 Q CB -0.269 28.493 28.738 0.039 0.000 0.898 323 Q HN 0.438 nan 8.270 nan 0.000 0.430 324 T N 0.785 115.347 114.554 0.013 0.000 2.803 324 T HA -0.089 4.261 4.350 -0.001 0.000 0.269 324 T C 1.401 176.070 174.700 -0.052 0.000 1.052 324 T CA 0.922 63.028 62.100 0.009 0.000 1.136 324 T CB 0.012 68.935 68.868 0.090 0.000 0.864 324 T HN 0.105 nan 8.240 nan 0.000 0.467 325 R N 0.489 120.918 120.500 -0.118 0.000 2.335 325 R HA 0.260 4.599 4.340 -0.001 0.000 0.223 325 R C 1.525 177.798 176.300 -0.045 0.000 0.940 325 R CA 0.351 56.393 56.100 -0.098 0.000 1.086 325 R CB -0.504 29.698 30.300 -0.164 0.000 1.073 325 R HN 0.502 nan 8.270 nan 0.000 0.504 326 G N 1.316 110.089 108.800 -0.045 0.000 2.147 326 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.244 326 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.244 326 G C -0.072 174.718 174.900 -0.185 0.000 1.005 326 G CA -0.038 44.999 45.100 -0.106 0.000 0.713 326 G HN 0.436 nan 8.290 nan 0.000 0.515 327 H N -0.086 118.952 119.070 -0.054 0.000 2.496 327 H HA 0.473 5.028 4.556 -0.001 0.000 0.342 327 H C -0.024 175.289 175.328 -0.024 0.000 1.170 327 H CA -0.365 55.660 56.048 -0.039 0.000 1.274 327 H CB 1.647 31.380 29.762 -0.049 0.000 1.538 327 H HN 0.395 nan 8.280 nan 0.000 0.542 328 E N 1.703 121.962 120.200 0.099 0.000 2.197 328 E HA 0.332 4.681 4.350 -0.001 0.000 0.281 328 E C -1.266 175.367 176.600 0.056 0.000 0.995 328 E CA -0.660 55.773 56.400 0.056 0.000 0.808 328 E CB 0.994 30.715 29.700 0.035 0.000 1.093 328 E HN 0.197 nan 8.360 nan 0.000 0.394 329 V N 4.979 124.920 119.914 0.044 0.000 2.487 329 V HA 0.324 4.443 4.120 -0.001 0.000 0.298 329 V C -0.560 175.555 176.094 0.035 0.000 1.028 329 V CA -0.788 61.533 62.300 0.036 0.000 0.860 329 V CB 1.758 33.603 31.823 0.036 0.000 0.991 329 V HN 0.474 nan 8.190 nan 0.000 0.427 330 V N 5.521 125.457 119.914 0.037 0.000 2.443 330 V HA 0.416 4.535 4.120 -0.001 0.000 0.293 330 V C -0.281 175.845 176.094 0.053 0.000 1.021 330 V CA -0.632 61.696 62.300 0.046 0.000 0.848 330 V CB 1.950 33.808 31.823 0.059 0.000 0.998 330 V HN 0.588 nan 8.190 nan 0.000 0.424 331 V N 6.079 126.020 119.914 0.044 0.000 2.333 331 V HA 0.147 4.266 4.120 -0.001 0.000 0.274 331 V C 1.099 177.216 176.094 0.039 0.000 1.028 331 V CA 0.068 62.394 62.300 0.044 0.000 0.851 331 V CB 1.474 33.316 31.823 0.033 0.000 1.000 331 V HN 0.828 nan 8.190 nan 0.000 0.456 332 V N 0.938 120.880 119.914 0.046 0.000 2.871 332 V HA 0.060 4.179 4.120 -0.001 0.000 0.256 332 V C 1.011 177.112 176.094 0.012 0.000 1.082 332 V CA 1.023 63.343 62.300 0.033 0.000 1.105 332 V CB -0.720 31.127 31.823 0.041 0.000 0.713 332 V HN 0.946 nan 8.190 nan 0.000 0.473 333 D N 1.239 121.646 120.400 0.010 0.000 2.760 333 D HA -0.187 4.452 4.640 -0.001 0.000 0.244 333 D C -0.260 176.025 176.300 -0.025 0.000 1.123 333 D CA 1.019 55.017 54.000 -0.004 0.000 0.719 333 D CB -1.712 39.086 40.800 -0.003 0.000 1.045 333 D HN 0.803 nan 8.370 nan 0.000 0.426 334 D N 1.038 121.415 120.400 -0.037 0.000 2.336 334 D HA 0.019 4.658 4.640 -0.001 0.000 0.249 334 D C 1.251 177.487 176.300 -0.106 0.000 1.213 334 D CA -0.192 53.759 54.000 -0.083 0.000 0.870 334 D CB 0.810 41.548 40.800 -0.102 0.000 1.076 334 D HN 0.192 nan 8.370 nan 0.000 0.483 335 E N 3.649 123.785 120.200 -0.107 0.000 2.204 335 E HA -0.158 4.191 4.350 -0.001 0.000 0.195 335 E C 1.781 178.295 176.600 -0.143 0.000 0.990 335 E CA 0.734 57.072 56.400 -0.102 0.000 0.821 335 E CB 0.138 29.790 29.700 -0.081 0.000 0.750 335 E HN 0.598 nan 8.360 nan 0.000 0.477 336 R N -0.090 120.263 120.500 -0.245 0.000 2.092 336 R HA -0.056 4.284 4.340 -0.001 0.000 0.231 336 R C 2.559 178.696 176.300 -0.272 0.000 1.119 336 R CA 1.373 57.260 56.100 -0.355 0.000 0.970 336 R CB -0.520 29.309 30.300 -0.785 0.000 0.864 336 R HN 0.186 nan 8.270 nan 0.000 0.440 337 C N 0.856 120.003 119.300 -0.256 0.000 2.446 337 C HA -0.030 4.429 4.460 -0.001 0.000 0.277 337 C C 2.611 177.571 174.990 -0.051 0.000 1.275 337 C CA 0.339 59.318 59.018 -0.064 0.000 1.727 337 C CB -0.583 27.137 27.740 -0.034 0.000 2.010 337 C HN 0.478 nan 8.230 nan 0.000 0.486 338 K N 1.451 121.810 120.400 -0.069 0.000 2.032 338 K HA -0.227 4.093 4.320 -0.001 0.000 0.209 338 K C 2.233 178.793 176.600 -0.066 0.000 1.048 338 K CA 1.606 57.858 56.287 -0.057 0.000 0.927 338 K CB -0.253 32.218 32.500 -0.048 0.000 0.712 338 K HN 0.456 nan 8.250 nan 0.000 0.441 339 K N 0.587 120.946 120.400 -0.069 0.000 2.026 339 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 339 K C 2.230 178.777 176.600 -0.089 0.000 1.048 339 K CA 1.355 57.600 56.287 -0.069 0.000 0.929 339 K CB -0.213 32.250 32.500 -0.062 0.000 0.713 339 K HN 0.117 nan 8.250 nan 0.000 0.439 340 L N 1.191 122.361 121.223 -0.088 0.000 2.012 340 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 340 L C 2.457 179.226 176.870 -0.168 0.000 1.073 340 L CA 1.777 56.520 54.840 -0.161 0.000 0.748 340 L CB -0.569 41.438 42.059 -0.087 0.000 0.891 340 L HN 0.316 nan 8.230 nan 0.000 0.431 341 M N -0.321 119.201 119.600 -0.129 0.000 2.132 341 M HA -0.199 4.280 4.480 -0.001 0.000 0.263 341 M C 2.278 178.485 176.300 -0.155 0.000 1.065 341 M CA 1.821 57.019 55.300 -0.170 0.000 1.122 341 M CB -0.596 31.889 32.600 -0.192 0.000 1.365 341 M HN 0.294 nan 8.290 nan 0.000 0.411 342 K N -0.799 119.527 120.400 -0.123 0.000 2.147 342 K HA -0.230 4.089 4.320 -0.001 0.000 0.205 342 K C 2.137 178.690 176.600 -0.079 0.000 1.049 342 K CA 1.605 57.830 56.287 -0.103 0.000 0.936 342 K CB -0.230 32.228 32.500 -0.071 0.000 0.722 342 K HN 0.584 nan 8.250 nan 0.000 0.446 343 Q N -0.280 119.476 119.800 -0.074 0.000 2.084 343 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 343 Q C 1.944 177.934 176.000 -0.017 0.000 0.978 343 Q CA 1.655 57.423 55.803 -0.058 0.000 0.844 343 Q CB -0.199 28.480 28.738 -0.099 0.000 0.898 343 Q HN 0.398 nan 8.270 nan 0.000 0.426 344 F N 0.894 120.768 119.950 -0.127 0.000 2.102 344 F HA -0.191 4.335 4.527 -0.002 0.000 0.298 344 F C 1.844 177.567 175.800 -0.129 0.000 1.105 344 F CA 1.457 59.418 58.000 -0.065 0.000 1.239 344 F CB -0.139 38.821 39.000 -0.067 0.000 0.991 344 F HN 0.060 nan 8.300 nan 0.000 0.474 345 I N 0.195 120.738 120.570 -0.045 0.000 2.264 345 I HA -0.299 3.870 4.170 -0.001 0.000 0.248 345 I C 1.827 177.844 176.117 -0.167 0.000 1.111 345 I CA 1.468 62.662 61.300 -0.176 0.000 1.382 345 I CB -0.599 37.235 38.000 -0.276 0.000 1.060 345 I HN 0.136 nan 8.210 nan 0.000 0.418 346 D N 0.651 120.976 120.400 -0.126 0.000 2.149 346 D HA -0.136 4.504 4.640 -0.001 0.000 0.201 346 D C 2.091 178.318 176.300 -0.121 0.000 0.972 346 D CA 1.156 55.101 54.000 -0.091 0.000 0.835 346 D CB -0.046 40.718 40.800 -0.060 0.000 0.966 346 D HN 0.429 nan 8.370 nan 0.000 0.476 347 E N -0.164 119.927 120.200 -0.181 0.000 2.190 347 E HA 0.087 4.436 4.350 -0.001 0.000 0.191 347 E C 0.431 176.857 176.600 -0.289 0.000 0.978 347 E CA 0.463 56.742 56.400 -0.202 0.000 0.839 347 E CB 0.406 29.997 29.700 -0.182 0.000 0.787 347 E HN 0.036 nan 8.360 nan 0.000 0.473 348 R N 0.643 120.862 120.500 -0.469 0.000 2.653 348 R HA 0.135 4.474 4.340 -0.001 0.000 0.269 348 R C -2.161 173.920 176.300 -0.365 0.000 1.603 348 R CA -0.945 54.870 56.100 -0.475 0.000 1.671 348 R CB 1.020 30.859 30.300 -0.769 0.000 1.300 348 R HN 0.036 nan 8.270 nan 0.000 0.668 349 P HA -0.243 nan 4.420 nan 0.000 0.215 349 P C 0.709 177.746 177.300 -0.440 0.000 1.153 349 P CA 1.306 64.207 63.100 -0.332 0.000 0.853 349 P CB 0.435 32.043 31.700 -0.153 0.000 0.788 350 Q N 0.143 119.905 119.800 -0.064 0.000 2.096 350 Q HA -0.155 4.184 4.340 -0.001 0.000 0.204 350 Q C 1.936 178.032 176.000 0.160 0.000 0.982 350 Q CA 1.448 57.343 55.803 0.153 0.000 0.850 350 Q CB -1.062 27.785 28.738 0.181 0.000 0.901 350 Q HN 0.333 nan 8.270 nan 0.000 0.422 351 D N -0.241 120.255 120.400 0.161 0.000 2.144 351 D HA -0.160 4.480 4.640 -0.001 0.000 0.199 351 D C 1.471 178.069 176.300 0.496 0.000 0.984 351 D CA 0.601 54.844 54.000 0.406 0.000 0.834 351 D CB -0.400 40.621 40.800 0.368 0.000 0.955 351 D HN 0.432 nan 8.370 nan 0.000 0.465 352 W N 0.524 121.909 121.300 0.141 0.000 2.378 352 W HA -0.246 4.413 4.660 -0.001 0.000 0.313 352 W C 1.521 178.060 176.519 0.034 0.000 1.197 352 W CA 0.594 57.999 57.345 0.100 0.000 1.304 352 W CB -0.322 29.088 29.460 -0.083 0.000 1.148 352 W HN -0.132 nan 8.180 nan 0.000 0.494 353 F N 1.585 121.497 119.950 -0.064 0.000 2.161 353 F HA -0.203 4.323 4.527 -0.002 0.000 0.300 353 F C 2.495 178.177 175.800 -0.196 0.000 1.089 353 F CA 1.826 59.672 58.000 -0.256 0.000 1.282 353 F CB -1.507 37.454 39.000 -0.066 0.000 1.010 353 F HN 0.056 nan 8.300 nan 0.000 0.485 354 E N 0.233 120.506 120.200 0.122 0.000 2.077 354 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 354 E C 1.764 178.358 176.600 -0.009 0.000 0.989 354 E CA 1.492 57.934 56.400 0.069 0.000 0.800 354 E CB -0.205 29.561 29.700 0.110 0.000 0.746 354 E HN 0.318 nan 8.360 nan 0.000 0.452 355 D N 0.183 120.569 120.400 -0.024 0.000 2.178 355 D HA -0.138 4.502 4.640 -0.001 0.000 0.201 355 D C 1.741 177.967 176.300 -0.124 0.000 0.980 355 D CA 1.174 55.155 54.000 -0.031 0.000 0.842 355 D CB -0.027 40.776 40.800 0.006 0.000 0.948 355 D HN 0.420 nan 8.370 nan 0.000 0.472 356 I N -4.540 115.805 120.570 -0.374 0.000 3.889 356 I HA 0.455 4.625 4.170 -0.001 0.000 0.332 356 I C 1.075 177.103 176.117 -0.148 0.000 1.493 356 I CA 0.032 61.122 61.300 -0.349 0.000 1.158 356 I CB 0.069 37.658 38.000 -0.686 0.000 1.117 356 I HN 0.004 nan 8.210 nan 0.000 0.411 357 G N 1.273 110.020 108.800 -0.089 0.000 2.249 357 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.273 357 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.273 357 G C -0.007 174.868 174.900 -0.041 0.000 1.036 357 G CA 0.347 45.419 45.100 -0.047 0.000 0.824 357 G HN 0.577 nan 8.290 nan 0.000 0.504 358 E N 0.000 120.177 120.200 -0.039 0.000 2.725 358 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 358 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 358 E CB 0.000 29.641 29.700 -0.099 0.000 0.812 358 E HN 0.000 nan 8.360 nan 0.000 0.440