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 1mk9_1_F DATA FIRST_RESID 209 DATA SEQUENCE PVQLNLLYVQ ARDDILNGSH PVSFDKACEF AGYQCQIQFG PHNEQKHKPG DATA SEQUENCE FLELKDFLPK EYIKQKGERK IFMAHKNCGN MSEIEAKVRY VKLARSLKTY DATA SEQUENCE GVSFFLVKEK MKGKNKLVPR LLGITKECVM RVDEKTKEVI QEWSLTNIKR DATA SEQUENCE WAASPKSFTL DFGDYQDGYY SVQTTEGEQI AQLIAGYIDI 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 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P C 0.000 177.300 177.300 0.001 0.000 1.155 209 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 209 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 210 V N 0.234 120.149 119.914 0.002 0.000 2.231 210 V HA -0.324 3.796 4.120 -0.001 0.000 0.250 210 V C 2.361 178.459 176.094 0.006 0.000 1.058 210 V CA 2.366 64.668 62.300 0.003 0.000 1.022 210 V CB -1.483 30.341 31.823 0.002 0.000 0.640 210 V HN 0.132 nan 8.190 nan 0.000 0.445 211 Q N -0.087 119.716 119.800 0.006 0.000 2.030 211 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 211 Q C 2.351 178.362 176.000 0.017 0.000 0.986 211 Q CA 2.205 58.014 55.803 0.010 0.000 0.843 211 Q CB -0.683 28.060 28.738 0.008 0.000 0.904 211 Q HN 0.694 nan 8.270 nan 0.000 0.420 212 L N 1.675 122.906 121.223 0.014 0.000 2.012 212 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 212 L C 1.841 178.739 176.870 0.047 0.000 1.073 212 L CA 2.445 57.297 54.840 0.020 0.000 0.748 212 L CB -0.949 41.108 42.059 -0.002 0.000 0.891 212 L HN 0.228 nan 8.230 nan 0.000 0.431 213 N N -1.033 117.692 118.700 0.042 0.000 2.453 213 N HA -0.196 4.544 4.740 -0.001 0.000 0.183 213 N C 1.834 177.379 175.510 0.057 0.000 1.041 213 N CA 1.159 54.257 53.050 0.079 0.000 0.900 213 N CB -0.284 38.231 38.487 0.047 0.000 0.961 213 N HN 0.568 nan 8.380 nan 0.000 0.443 214 L N -0.148 121.092 121.223 0.029 0.000 2.068 214 L HA -0.006 4.333 4.340 -0.001 0.000 0.204 214 L C 1.798 178.671 176.870 0.005 0.000 1.076 214 L CA 0.809 55.651 54.840 0.004 0.000 0.753 214 L CB -0.193 41.869 42.059 0.005 0.000 0.910 214 L HN 0.282 nan 8.230 nan 0.000 0.439 215 L N -1.389 119.857 121.223 0.038 0.000 2.093 215 L HA -0.263 4.077 4.340 -0.001 0.000 0.208 215 L C 2.581 179.495 176.870 0.074 0.000 1.085 215 L CA 1.209 56.085 54.840 0.059 0.000 0.755 215 L CB -0.930 41.173 42.059 0.073 0.000 0.904 215 L HN 0.304 nan 8.230 nan 0.000 0.435 216 Y N 0.998 121.265 120.300 -0.055 0.000 2.109 216 Y HA -0.176 4.373 4.550 -0.001 0.000 0.285 216 Y C 2.439 178.241 175.900 -0.165 0.000 1.131 216 Y CA 1.397 59.419 58.100 -0.131 0.000 1.121 216 Y CB -0.676 37.670 38.460 -0.190 0.000 0.987 216 Y HN -0.191 nan 8.280 nan 0.000 0.495 217 V N 1.364 120.999 119.914 -0.465 0.000 2.688 217 V HA -0.299 3.821 4.120 -0.001 0.000 0.256 217 V C 2.464 178.361 176.094 -0.328 0.000 1.084 217 V CA 2.086 64.073 62.300 -0.521 0.000 1.103 217 V CB -0.650 31.012 31.823 -0.269 0.000 0.688 217 V HN 0.489 nan 8.190 nan 0.000 0.480 218 Q N -0.355 119.332 119.800 -0.188 0.000 2.008 218 Q HA -0.073 4.266 4.340 -0.001 0.000 0.196 218 Q C 2.500 178.452 176.000 -0.081 0.000 0.973 218 Q CA 1.819 57.560 55.803 -0.102 0.000 0.826 218 Q CB -0.445 28.272 28.738 -0.034 0.000 0.894 218 Q HN 0.596 nan 8.270 nan 0.000 0.439 219 A N 1.477 124.285 122.820 -0.020 0.000 1.873 219 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 219 A C 2.183 179.762 177.584 -0.009 0.000 1.193 219 A CA 1.973 54.064 52.037 0.089 0.000 0.629 219 A CB -0.771 18.375 19.000 0.243 0.000 0.826 219 A HN 0.372 nan 8.150 nan 0.000 0.447 220 R N -0.388 120.000 120.500 -0.187 0.000 2.112 220 R HA -0.244 4.095 4.340 -0.001 0.000 0.242 220 R C 1.669 177.839 176.300 -0.217 0.000 1.137 220 R CA 2.348 58.279 56.100 -0.282 0.000 0.944 220 R CB -0.543 29.278 30.300 -0.798 0.000 0.857 220 R HN 0.513 nan 8.270 nan 0.000 0.435 221 D N 0.368 120.631 120.400 -0.228 0.000 2.078 221 D HA -0.145 4.495 4.640 -0.001 0.000 0.193 221 D C 1.589 177.824 176.300 -0.108 0.000 0.990 221 D CA 1.500 55.404 54.000 -0.161 0.000 0.827 221 D CB -0.554 40.155 40.800 -0.151 0.000 0.975 221 D HN 0.240 nan 8.370 nan 0.000 0.451 222 D N -0.152 120.202 120.400 -0.078 0.000 2.203 222 D HA -0.143 4.497 4.640 -0.001 0.000 0.199 222 D C 2.103 178.379 176.300 -0.039 0.000 0.997 222 D CA 0.558 54.535 54.000 -0.038 0.000 0.863 222 D CB -0.156 40.645 40.800 0.002 0.000 0.928 222 D HN 0.298 nan 8.370 nan 0.000 0.458 223 I N -0.125 120.386 120.570 -0.097 0.000 2.235 223 I HA -0.179 3.990 4.170 -0.001 0.000 0.241 223 I C 2.372 178.406 176.117 -0.138 0.000 1.085 223 I CA 0.464 61.653 61.300 -0.185 0.000 1.378 223 I CB -0.109 37.662 38.000 -0.382 0.000 1.076 223 I HN -0.022 nan 8.210 nan 0.000 0.415 224 L N 1.108 122.259 121.223 -0.119 0.000 2.083 224 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 224 L C 1.909 178.735 176.870 -0.072 0.000 1.083 224 L CA 1.916 56.707 54.840 -0.082 0.000 0.752 224 L CB -0.834 41.174 42.059 -0.085 0.000 0.899 224 L HN 0.524 nan 8.230 nan 0.000 0.433 225 N N -0.444 118.210 118.700 -0.076 0.000 2.434 225 N HA 0.015 4.754 4.740 -0.001 0.000 0.196 225 N C 1.197 176.665 175.510 -0.069 0.000 1.183 225 N CA 0.543 53.553 53.050 -0.065 0.000 0.849 225 N CB 0.272 38.722 38.487 -0.061 0.000 0.992 225 N HN 0.252 nan 8.380 nan 0.000 0.460 226 G N -0.008 108.741 108.800 -0.084 0.000 2.153 226 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.252 226 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.252 226 G C 0.832 175.688 174.900 -0.074 0.000 0.994 226 G CA 0.534 45.576 45.100 -0.098 0.000 0.698 226 G HN 0.430 nan 8.290 nan 0.000 0.521 227 S N -1.127 114.548 115.700 -0.043 0.000 2.414 227 S HA 0.059 4.529 4.470 -0.001 0.000 0.227 227 S C 0.887 175.533 174.600 0.076 0.000 1.022 227 S CA 1.039 59.234 58.200 -0.008 0.000 0.958 227 S CB 0.027 63.213 63.200 -0.023 0.000 0.797 227 S HN 0.816 nan 8.310 nan 0.000 0.493 228 H N 1.750 120.774 119.070 -0.076 0.000 2.725 228 H HA 0.326 4.882 4.556 -0.001 0.000 0.283 228 H C -3.180 172.065 175.328 -0.139 0.000 1.110 228 H CA -2.737 53.276 56.048 -0.059 0.000 1.289 228 H CB 0.797 30.544 29.762 -0.026 0.000 1.400 228 H HN 0.035 nan 8.280 nan 0.000 0.493 229 P HA -0.059 nan 4.420 nan 0.000 0.267 229 P C -0.821 176.396 177.300 -0.138 0.000 1.209 229 P CA 0.038 62.998 63.100 -0.232 0.000 0.763 229 P CB 0.935 32.340 31.700 -0.490 0.000 0.816 230 V N 0.356 120.235 119.914 -0.059 0.000 3.078 230 V HA 0.712 4.831 4.120 -0.001 0.000 0.311 230 V C -0.102 176.132 176.094 0.232 0.000 1.138 230 V CA -1.143 61.187 62.300 0.051 0.000 1.007 230 V CB 1.812 33.667 31.823 0.055 0.000 1.045 230 V HN 0.520 nan 8.190 nan 0.000 0.432 231 S N 2.061 117.861 115.700 0.167 0.000 2.573 231 S HA 0.220 4.689 4.470 -0.001 0.000 0.277 231 S C 0.709 175.326 174.600 0.029 0.000 1.346 231 S CA 0.262 58.550 58.200 0.146 0.000 1.034 231 S CB 0.324 63.556 63.200 0.053 0.000 0.879 231 S HN 1.291 nan 8.310 nan 0.000 0.528 232 F N 2.144 121.823 119.950 -0.451 0.000 2.120 232 F HA -0.198 4.328 4.527 -0.001 0.000 0.300 232 F C 1.715 177.258 175.800 -0.428 0.000 1.095 232 F CA 2.124 59.508 58.000 -1.028 0.000 1.249 232 F CB -0.879 37.596 39.000 -0.875 0.000 0.995 232 F HN 0.721 nan 8.300 nan 0.000 0.480 233 D N 0.519 120.624 120.400 -0.492 0.000 2.087 233 D HA -0.199 4.440 4.640 -0.001 0.000 0.192 233 D C 2.175 178.252 176.300 -0.371 0.000 0.993 233 D CA 1.344 55.048 54.000 -0.494 0.000 0.828 233 D CB -0.356 40.296 40.800 -0.247 0.000 0.968 233 D HN 0.243 nan 8.370 nan 0.000 0.448 234 K N 1.192 121.461 120.400 -0.218 0.000 2.015 234 K HA -0.142 4.178 4.320 -0.001 0.000 0.216 234 K C 2.251 178.810 176.600 -0.067 0.000 1.052 234 K CA 1.221 57.393 56.287 -0.192 0.000 0.937 234 K CB -0.889 31.600 32.500 -0.019 0.000 0.719 234 K HN 0.116 nan 8.250 nan 0.000 0.446 235 A N 0.793 123.683 122.820 0.117 0.000 2.042 235 A HA -0.237 4.082 4.320 -0.001 0.000 0.222 235 A C 2.622 180.253 177.584 0.079 0.000 1.167 235 A CA 2.039 54.227 52.037 0.251 0.000 0.649 235 A CB -0.960 18.214 19.000 0.290 0.000 0.809 235 A HN 0.457 nan 8.150 nan 0.000 0.457 236 C N -1.464 117.724 119.300 -0.187 0.000 2.485 236 C HA 0.062 4.521 4.460 -0.001 0.000 0.277 236 C C 2.495 177.378 174.990 -0.179 0.000 1.376 236 C CA 0.694 59.579 59.018 -0.221 0.000 1.759 236 C CB -1.024 26.453 27.740 -0.439 0.000 1.970 236 C HN 0.692 nan 8.230 nan 0.000 0.509 237 E N 0.394 120.442 120.200 -0.253 0.000 2.072 237 E HA -0.103 4.246 4.350 -0.001 0.000 0.190 237 E C 1.705 178.149 176.600 -0.260 0.000 0.982 237 E CA 1.182 57.380 56.400 -0.335 0.000 0.803 237 E CB -0.152 29.293 29.700 -0.425 0.000 0.755 237 E HN 0.680 nan 8.360 nan 0.000 0.453 238 F N 0.851 120.726 119.950 -0.125 0.000 2.102 238 F HA -0.195 4.332 4.527 -0.001 0.000 0.298 238 F C 2.462 178.369 175.800 0.178 0.000 1.105 238 F CA 0.898 58.811 58.000 -0.144 0.000 1.239 238 F CB -0.278 38.562 39.000 -0.267 0.000 0.991 238 F HN 0.045 nan 8.300 nan 0.000 0.474 239 A N 0.293 123.289 122.820 0.293 0.000 2.019 239 A HA -0.052 4.267 4.320 -0.001 0.000 0.219 239 A C 2.449 180.138 177.584 0.175 0.000 1.164 239 A CA 1.602 53.793 52.037 0.256 0.000 0.644 239 A CB -1.562 17.598 19.000 0.266 0.000 0.805 239 A HN 0.426 nan 8.150 nan 0.000 0.449 240 G N -1.330 107.491 108.800 0.035 0.000 2.421 240 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.216 240 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.216 240 G C 1.463 176.309 174.900 -0.090 0.000 1.171 240 G CA 1.189 46.237 45.100 -0.086 0.000 0.775 240 G HN 0.608 nan 8.290 nan 0.000 0.543 241 Y N 0.125 120.483 120.300 0.097 0.000 2.263 241 Y HA -0.045 4.504 4.550 -0.001 0.000 0.292 241 Y C 3.101 179.038 175.900 0.062 0.000 1.130 241 Y CA 1.287 59.456 58.100 0.116 0.000 1.179 241 Y CB -0.136 38.487 38.460 0.271 0.000 0.998 241 Y HN 0.208 nan 8.280 nan 0.000 0.532 242 Q N -0.311 119.671 119.800 0.303 0.000 2.045 242 Q HA -0.253 4.087 4.340 -0.001 0.000 0.206 242 Q C 2.354 178.295 176.000 -0.098 0.000 0.991 242 Q CA 2.372 58.204 55.803 0.049 0.000 0.851 242 Q CB -0.428 28.258 28.738 -0.086 0.000 0.911 242 Q HN 0.525 nan 8.270 nan 0.000 0.418 243 C N 0.173 119.479 119.300 0.010 0.000 2.398 243 C HA -0.177 4.282 4.460 -0.001 0.000 0.276 243 C C 2.675 177.485 174.990 -0.301 0.000 1.222 243 C CA 1.247 60.239 59.018 -0.045 0.000 1.746 243 C CB -0.961 26.626 27.740 -0.255 0.000 2.039 243 C HN 0.623 nan 8.230 nan 0.000 0.470 244 Q N 0.495 120.110 119.800 -0.308 0.000 2.234 244 Q HA -0.071 4.268 4.340 -0.001 0.000 0.206 244 Q C 1.728 177.717 176.000 -0.019 0.000 0.980 244 Q CA 1.674 57.458 55.803 -0.032 0.000 0.869 244 Q CB -0.352 28.446 28.738 0.100 0.000 0.912 244 Q HN 0.711 nan 8.270 nan 0.000 0.436 245 I N -0.719 119.783 120.570 -0.113 0.000 2.333 245 I HA -0.216 3.953 4.170 -0.001 0.000 0.246 245 I C 2.074 178.082 176.117 -0.182 0.000 1.106 245 I CA 1.088 62.287 61.300 -0.167 0.000 1.411 245 I CB -0.057 37.772 38.000 -0.286 0.000 1.082 245 I HN 0.220 nan 8.210 nan 0.000 0.420 246 Q N -0.442 119.155 119.800 -0.337 0.000 2.339 246 Q HA 0.078 4.417 4.340 -0.001 0.000 0.205 246 Q C 1.569 177.336 176.000 -0.388 0.000 0.925 246 Q CA 1.050 56.578 55.803 -0.458 0.000 0.898 246 Q CB 0.283 28.580 28.738 -0.735 0.000 1.013 246 Q HN 0.466 nan 8.270 nan 0.000 0.504 247 F N -0.672 119.372 119.950 0.156 0.000 2.717 247 F HA 0.377 4.903 4.527 -0.001 0.000 0.297 247 F C 1.167 177.110 175.800 0.238 0.000 1.113 247 F CA -0.012 58.121 58.000 0.222 0.000 1.319 247 F CB 0.890 40.021 39.000 0.219 0.000 1.097 247 F HN 0.056 nan 8.300 nan 0.000 0.595 248 G N 0.798 109.781 108.800 0.304 0.000 2.685 248 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.387 248 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.387 248 G C -2.972 172.164 174.900 0.393 0.000 1.324 248 G CA -1.549 43.718 45.100 0.278 0.000 0.878 248 G HN -0.085 nan 8.290 nan 0.000 0.527 249 P HA 0.112 nan 4.420 nan 0.000 0.263 249 P C 0.388 177.843 177.300 0.259 0.000 1.175 249 P CA 0.379 63.633 63.100 0.256 0.000 0.761 249 P CB 0.101 31.891 31.700 0.150 0.000 0.794 250 H N 3.286 122.280 119.070 -0.126 0.000 3.140 250 H HA -0.065 4.490 4.556 -0.001 0.000 0.316 250 H C 0.536 175.804 175.328 -0.099 0.000 0.986 250 H CA 0.068 55.869 56.048 -0.412 0.000 1.397 250 H CB 0.239 29.620 29.762 -0.636 0.000 1.377 250 H HN 0.304 nan 8.280 nan 0.000 0.585 251 N N 4.947 123.816 118.700 0.282 0.000 2.851 251 N HA -0.025 4.715 4.740 -0.001 0.000 0.248 251 N C 0.678 175.938 175.510 -0.418 0.000 1.221 251 N CA -0.191 52.721 53.050 -0.230 0.000 0.847 251 N CB 0.550 38.765 38.487 -0.453 0.000 1.150 251 N HN 0.830 nan 8.380 nan 0.000 0.507 252 E N 1.215 121.122 120.200 -0.487 0.000 2.196 252 E HA -0.397 3.952 4.350 -0.001 0.000 0.222 252 E C 1.336 177.716 176.600 -0.367 0.000 1.072 252 E CA 2.089 58.202 56.400 -0.479 0.000 0.902 252 E CB 0.167 29.643 29.700 -0.373 0.000 0.780 252 E HN 0.741 nan 8.360 nan 0.000 0.467 253 Q N 0.378 119.980 119.800 -0.330 0.000 2.045 253 Q HA -0.235 4.104 4.340 -0.001 0.000 0.206 253 Q C 1.888 177.679 176.000 -0.348 0.000 0.991 253 Q CA 2.167 57.800 55.803 -0.283 0.000 0.851 253 Q CB -0.107 28.491 28.738 -0.232 0.000 0.911 253 Q HN 0.066 nan 8.270 nan 0.000 0.418 254 K N -1.055 119.023 120.400 -0.537 0.000 2.358 254 K HA 0.042 4.362 4.320 -0.001 0.000 0.197 254 K C -0.498 175.437 176.600 -1.109 0.000 1.025 254 K CA -0.043 55.832 56.287 -0.688 0.000 1.104 254 K CB 0.355 32.459 32.500 -0.660 0.000 0.855 254 K HN 0.372 nan 8.250 nan 0.000 0.531 255 H N 1.311 119.875 119.070 -0.843 0.000 2.355 255 H HA 0.121 4.677 4.556 -0.001 0.000 0.232 255 H C -0.609 173.970 175.328 -1.249 0.000 1.422 255 H CA -0.920 54.382 56.048 -1.244 0.000 1.261 255 H CB 0.463 29.649 29.762 -0.960 0.000 1.595 255 H HN 0.003 nan 8.280 nan 0.000 0.529 256 K N 0.068 120.193 120.400 -0.459 0.000 2.346 256 K HA 0.522 4.842 4.320 -0.001 0.000 0.238 256 K C -3.279 173.539 176.600 0.364 0.000 1.039 256 K CA -2.557 53.708 56.287 -0.037 0.000 0.861 256 K CB 0.742 33.222 32.500 -0.033 0.000 1.278 256 K HN -0.076 nan 8.250 nan 0.000 0.460 257 P HA 0.046 nan 4.420 nan 0.000 0.264 257 P C 0.568 177.998 177.300 0.217 0.000 1.183 257 P CA 1.782 65.052 63.100 0.283 0.000 0.763 257 P CB 0.203 32.010 31.700 0.178 0.000 0.807 258 G N 2.136 111.046 108.800 0.184 0.000 2.308 258 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.221 258 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.221 258 G C 0.893 175.882 174.900 0.149 0.000 1.032 258 G CA 0.187 45.364 45.100 0.129 0.000 0.623 258 G HN 0.498 nan 8.290 nan 0.000 0.506 259 F N 1.706 121.701 119.950 0.075 0.000 2.186 259 F HA 0.416 4.943 4.527 -0.001 0.000 0.299 259 F C 1.262 177.042 175.800 -0.033 0.000 1.090 259 F CA 0.993 59.016 58.000 0.037 0.000 1.307 259 F CB -0.031 39.023 39.000 0.089 0.000 1.019 259 F HN 0.195 nan 8.300 nan 0.000 0.489 260 L N 0.908 122.099 121.223 -0.053 0.000 2.375 260 L HA 0.188 4.527 4.340 -0.001 0.000 0.271 260 L C 0.009 176.722 176.870 -0.261 0.000 1.107 260 L CA -0.483 54.157 54.840 -0.333 0.000 0.806 260 L CB 1.162 42.987 42.059 -0.389 0.000 1.146 260 L HN -0.142 nan 8.230 nan 0.000 0.447 261 E N 2.420 122.437 120.200 -0.304 0.000 2.127 261 E HA 0.161 4.510 4.350 -0.001 0.000 0.262 261 E C 1.009 177.580 176.600 -0.047 0.000 1.144 261 E CA -0.045 56.280 56.400 -0.125 0.000 1.144 261 E CB -0.113 29.550 29.700 -0.062 0.000 1.297 261 E HN 0.511 nan 8.360 nan 0.000 0.469 262 L N 1.716 122.913 121.223 -0.044 0.000 2.119 262 L HA -0.387 3.952 4.340 -0.001 0.000 0.226 262 L C 2.371 179.318 176.870 0.127 0.000 1.093 262 L CA 1.688 56.557 54.840 0.047 0.000 0.806 262 L CB -0.578 41.509 42.059 0.046 0.000 0.902 262 L HN 0.447 nan 8.230 nan 0.000 0.444 263 K N 0.218 120.673 120.400 0.091 0.000 2.286 263 K HA -0.207 4.112 4.320 -0.001 0.000 0.203 263 K C 0.809 177.486 176.600 0.128 0.000 1.045 263 K CA 1.795 58.136 56.287 0.090 0.000 0.935 263 K CB -0.201 32.333 32.500 0.056 0.000 0.737 263 K HN 0.522 nan 8.250 nan 0.000 0.460 264 D N -1.677 118.861 120.400 0.229 0.000 2.395 264 D HA 0.054 4.693 4.640 -0.001 0.000 0.213 264 D C 0.515 177.016 176.300 0.335 0.000 1.110 264 D CA -0.026 54.132 54.000 0.263 0.000 0.835 264 D CB -0.073 40.914 40.800 0.312 0.000 0.965 264 D HN 0.161 nan 8.370 nan 0.000 0.505 265 F N 0.148 120.124 119.950 0.043 0.000 2.798 265 F HA 0.342 4.868 4.527 -0.001 0.000 0.328 265 F C 0.214 176.064 175.800 0.083 0.000 1.098 265 F CA -0.149 57.889 58.000 0.063 0.000 1.172 265 F CB 1.215 40.248 39.000 0.056 0.000 1.072 265 F HN -0.280 nan 8.300 nan 0.000 0.555 266 L N -0.632 120.722 121.223 0.218 0.000 2.622 266 L HA 0.444 4.783 4.340 -0.001 0.000 0.258 266 L C -2.817 174.130 176.870 0.128 0.000 0.996 266 L CA -2.145 52.818 54.840 0.205 0.000 0.858 266 L CB 2.303 44.524 42.059 0.271 0.000 1.449 266 L HN -0.326 nan 8.230 nan 0.000 0.411 267 P HA 0.121 nan 4.420 nan 0.000 0.271 267 P C -0.310 176.947 177.300 -0.071 0.000 1.218 267 P CA -0.581 62.496 63.100 -0.038 0.000 0.780 267 P CB 0.728 32.346 31.700 -0.136 0.000 0.901 268 K N 3.047 123.397 120.400 -0.084 0.000 2.066 268 K HA -0.331 3.989 4.320 -0.001 0.000 0.221 268 K C 1.289 177.829 176.600 -0.101 0.000 1.056 268 K CA 2.583 58.827 56.287 -0.071 0.000 0.950 268 K CB -1.423 31.032 32.500 -0.075 0.000 0.726 268 K HN 0.492 nan 8.250 nan 0.000 0.456 269 E N -0.031 120.032 120.200 -0.228 0.000 2.187 269 E HA -0.233 4.116 4.350 -0.001 0.000 0.199 269 E C 1.201 177.724 176.600 -0.129 0.000 1.004 269 E CA 1.550 57.790 56.400 -0.267 0.000 0.813 269 E CB -0.531 28.875 29.700 -0.490 0.000 0.736 269 E HN 0.697 nan 8.360 nan 0.000 0.468 270 Y N 0.094 120.415 120.300 0.035 0.000 2.683 270 Y HA 0.301 4.850 4.550 -0.001 0.000 0.297 270 Y C 1.493 177.435 175.900 0.071 0.000 1.147 270 Y CA -0.781 57.356 58.100 0.062 0.000 1.274 270 Y CB 0.181 38.784 38.460 0.239 0.000 1.143 270 Y HN 0.001 nan 8.280 nan 0.000 0.527 271 I N 0.080 120.741 120.570 0.152 0.000 2.364 271 I HA -0.177 3.992 4.170 -0.001 0.000 0.241 271 I C 1.854 178.015 176.117 0.073 0.000 1.082 271 I CA 1.001 62.368 61.300 0.111 0.000 1.401 271 I CB -0.083 37.958 38.000 0.068 0.000 1.126 271 I HN 0.123 nan 8.210 nan 0.000 0.429 272 K N 0.581 121.005 120.400 0.041 0.000 2.152 272 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 272 K C 1.089 177.686 176.600 -0.006 0.000 1.048 272 K CA 0.873 57.170 56.287 0.016 0.000 0.933 272 K CB -0.133 32.370 32.500 0.004 0.000 0.721 272 K HN 0.310 nan 8.250 nan 0.000 0.447 273 Q N 2.273 122.053 119.800 -0.034 0.000 3.159 273 Q HA 0.012 4.351 4.340 -0.001 0.000 0.280 273 Q C -1.100 174.821 176.000 -0.132 0.000 1.403 273 Q CA -0.041 55.673 55.803 -0.148 0.000 0.957 273 Q CB -0.009 28.536 28.738 -0.323 0.000 1.729 273 Q HN 0.182 nan 8.270 nan 0.000 0.551 274 K N 0.242 120.627 120.400 -0.026 0.000 2.367 274 K HA 0.059 4.378 4.320 -0.001 0.000 0.275 274 K C 0.399 177.065 176.600 0.110 0.000 1.125 274 K CA 0.178 56.493 56.287 0.047 0.000 1.133 274 K CB 0.096 32.620 32.500 0.040 0.000 0.875 274 K HN 0.349 nan 8.250 nan 0.000 0.467 275 G N 2.734 111.685 108.800 0.252 0.000 4.142 275 G HA2 0.133 4.093 3.960 -0.001 0.000 0.310 275 G HA3 0.133 4.093 3.960 -0.001 0.000 0.310 275 G C -0.178 174.832 174.900 0.183 0.000 1.384 275 G CA -0.425 44.923 45.100 0.414 0.000 0.838 275 G HN 0.586 nan 8.290 nan 0.000 0.512 276 E N 0.744 120.993 120.200 0.081 0.000 2.541 276 E HA 0.138 4.488 4.350 -0.001 0.000 0.219 276 E C 2.123 178.706 176.600 -0.028 0.000 0.922 276 E CA -0.049 56.325 56.400 -0.043 0.000 1.095 276 E CB 0.390 30.072 29.700 -0.030 0.000 1.112 276 E HN 0.406 nan 8.360 nan 0.000 0.516 277 R N 0.637 121.179 120.500 0.070 0.000 2.090 277 R HA 0.033 4.372 4.340 -0.001 0.000 0.228 277 R C 1.672 178.025 176.300 0.088 0.000 1.110 277 R CA 1.392 57.565 56.100 0.122 0.000 0.973 277 R CB 0.087 30.450 30.300 0.104 0.000 0.869 277 R HN -0.086 nan 8.270 nan 0.000 0.440 278 K N -0.085 120.330 120.400 0.026 0.000 2.148 278 K HA -0.086 4.233 4.320 -0.001 0.000 0.204 278 K C 1.827 178.381 176.600 -0.077 0.000 1.050 278 K CA 1.170 57.430 56.287 -0.045 0.000 0.942 278 K CB -0.042 32.370 32.500 -0.147 0.000 0.724 278 K HN 0.108 nan 8.250 nan 0.000 0.446 279 I N 0.356 120.858 120.570 -0.114 0.000 2.133 279 I HA -0.225 3.944 4.170 -0.001 0.000 0.238 279 I C 1.826 177.922 176.117 -0.035 0.000 1.074 279 I CA 1.529 62.739 61.300 -0.151 0.000 1.342 279 I CB -0.437 37.381 38.000 -0.302 0.000 1.053 279 I HN 0.074 nan 8.210 nan 0.000 0.404 280 F N -0.625 119.362 119.950 0.062 0.000 2.333 280 F HA -0.212 4.314 4.527 -0.002 0.000 0.300 280 F C 2.344 178.224 175.800 0.133 0.000 1.083 280 F CA 0.527 58.561 58.000 0.057 0.000 1.395 280 F CB -0.355 38.722 39.000 0.129 0.000 1.056 280 F HN 0.063 nan 8.300 nan 0.000 0.529 281 M N -0.864 118.889 119.600 0.255 0.000 2.447 281 M HA -0.024 4.455 4.480 -0.001 0.000 0.264 281 M C 2.225 178.580 176.300 0.092 0.000 1.095 281 M CA 1.020 56.419 55.300 0.165 0.000 1.125 281 M CB -0.149 32.505 32.600 0.090 0.000 1.389 281 M HN 0.135 nan 8.290 nan 0.000 0.459 282 A N -1.074 121.774 122.820 0.046 0.000 1.984 282 A HA -0.077 4.242 4.320 -0.001 0.000 0.214 282 A C 1.790 179.371 177.584 -0.005 0.000 1.173 282 A CA 0.849 52.851 52.037 -0.058 0.000 0.673 282 A CB -0.819 18.083 19.000 -0.163 0.000 0.830 282 A HN 0.527 nan 8.150 nan 0.000 0.453 283 H N 0.163 119.213 119.070 -0.033 0.000 2.253 283 H HA -0.177 4.378 4.556 -0.001 0.000 0.296 283 H C 2.263 177.636 175.328 0.076 0.000 1.067 283 H CA 1.773 57.809 56.048 -0.019 0.000 1.245 283 H CB -0.089 29.621 29.762 -0.085 0.000 1.364 283 H HN 0.388 nan 8.280 nan 0.000 0.494 284 K N 0.328 120.910 120.400 0.303 0.000 2.077 284 K HA -0.262 4.057 4.320 -0.001 0.000 0.213 284 K C 1.857 178.527 176.600 0.117 0.000 1.051 284 K CA 2.083 58.522 56.287 0.253 0.000 0.929 284 K CB -0.207 32.428 32.500 0.225 0.000 0.715 284 K HN 0.314 nan 8.250 nan 0.000 0.451 285 N N 0.468 119.216 118.700 0.080 0.000 2.334 285 N HA -0.148 4.591 4.740 -0.001 0.000 0.187 285 N C 1.475 177.008 175.510 0.040 0.000 1.016 285 N CA 1.159 54.227 53.050 0.030 0.000 0.879 285 N CB -0.494 37.982 38.487 -0.018 0.000 0.965 285 N HN 0.292 nan 8.380 nan 0.000 0.438 286 C N -0.591 118.752 119.300 0.072 0.000 2.472 286 C HA 0.200 4.659 4.460 -0.001 0.000 0.278 286 C C 1.891 176.949 174.990 0.113 0.000 1.447 286 C CA 0.288 59.369 59.018 0.105 0.000 1.773 286 C CB -1.666 26.173 27.740 0.164 0.000 1.793 286 C HN 0.636 nan 8.230 nan 0.000 0.544 287 G N 1.565 110.422 108.800 0.095 0.000 2.629 287 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.313 287 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.313 287 G C 0.272 175.226 174.900 0.090 0.000 1.217 287 G CA 0.754 45.898 45.100 0.073 0.000 0.994 287 G HN 0.496 nan 8.290 nan 0.000 0.549 288 N N 0.949 119.694 118.700 0.075 0.000 2.467 288 N HA 0.221 4.961 4.740 -0.001 0.000 0.278 288 N C 0.629 176.184 175.510 0.075 0.000 1.306 288 N CA -0.003 53.093 53.050 0.076 0.000 0.905 288 N CB 0.534 39.053 38.487 0.053 0.000 1.236 288 N HN 0.633 nan 8.380 nan 0.000 0.509 289 M N 1.610 121.265 119.600 0.091 0.000 2.252 289 M HA 0.026 4.505 4.480 -0.001 0.000 0.333 289 M C 0.721 177.064 176.300 0.072 0.000 1.111 289 M CA 0.131 55.480 55.300 0.082 0.000 1.140 289 M CB 0.619 33.287 32.600 0.114 0.000 1.538 289 M HN 0.175 nan 8.290 nan 0.000 0.448 290 S N 3.176 118.902 115.700 0.043 0.000 2.617 290 S HA 0.148 4.617 4.470 -0.001 0.000 0.269 290 S C 1.026 175.627 174.600 0.002 0.000 1.292 290 S CA -0.308 57.907 58.200 0.026 0.000 1.010 290 S CB 0.963 64.169 63.200 0.011 0.000 0.944 290 S HN 0.799 nan 8.310 nan 0.000 0.536 291 E N 1.355 121.546 120.200 -0.014 0.000 2.219 291 E HA -0.191 4.159 4.350 -0.001 0.000 0.198 291 E C 1.560 178.094 176.600 -0.110 0.000 0.998 291 E CA 0.941 57.302 56.400 -0.064 0.000 0.818 291 E CB -0.540 29.124 29.700 -0.060 0.000 0.741 291 E HN 0.663 nan 8.360 nan 0.000 0.477 292 I N 1.599 122.126 120.570 -0.072 0.000 2.188 292 I HA -0.151 4.018 4.170 -0.001 0.000 0.237 292 I C 2.493 178.558 176.117 -0.087 0.000 1.073 292 I CA 0.852 62.103 61.300 -0.081 0.000 1.359 292 I CB -1.137 36.836 38.000 -0.045 0.000 1.083 292 I HN 0.054 nan 8.210 nan 0.000 0.412 293 E N 1.125 121.295 120.200 -0.051 0.000 2.108 293 E HA -0.262 4.088 4.350 -0.001 0.000 0.203 293 E C 2.209 178.760 176.600 -0.082 0.000 1.022 293 E CA 1.844 58.218 56.400 -0.044 0.000 0.823 293 E CB -0.226 29.472 29.700 -0.003 0.000 0.744 293 E HN 0.479 nan 8.360 nan 0.000 0.456 294 A N 1.094 123.874 122.820 -0.067 0.000 1.902 294 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 294 A C 2.103 179.536 177.584 -0.251 0.000 1.181 294 A CA 1.833 53.820 52.037 -0.083 0.000 0.623 294 A CB -0.359 18.658 19.000 0.027 0.000 0.818 294 A HN 0.164 nan 8.150 nan 0.000 0.443 295 K N -0.506 119.701 120.400 -0.322 0.000 2.097 295 K HA -0.050 4.270 4.320 -0.001 0.000 0.205 295 K C 1.809 178.299 176.600 -0.182 0.000 1.050 295 K CA 1.360 57.376 56.287 -0.453 0.000 0.938 295 K CB -0.252 31.977 32.500 -0.451 0.000 0.718 295 K HN 0.347 nan 8.250 nan 0.000 0.442 296 V N 1.352 121.179 119.914 -0.145 0.000 2.453 296 V HA -0.169 3.951 4.120 -0.001 0.000 0.247 296 V C 2.108 178.128 176.094 -0.123 0.000 1.048 296 V CA 1.467 63.713 62.300 -0.091 0.000 1.049 296 V CB -0.437 31.341 31.823 -0.074 0.000 0.672 296 V HN 0.261 nan 8.190 nan 0.000 0.457 297 R N -1.167 119.191 120.500 -0.237 0.000 2.115 297 R HA -0.112 4.227 4.340 -0.001 0.000 0.226 297 R C 2.270 178.299 176.300 -0.452 0.000 1.100 297 R CA 1.482 57.365 56.100 -0.361 0.000 0.980 297 R CB -0.481 29.516 30.300 -0.506 0.000 0.875 297 R HN 0.594 nan 8.270 nan 0.000 0.445 298 Y N 1.516 121.459 120.300 -0.595 0.000 2.089 298 Y HA -0.277 4.273 4.550 -0.001 0.000 0.282 298 Y C 2.292 178.222 175.900 0.050 0.000 1.139 298 Y CA 1.629 59.580 58.100 -0.249 0.000 1.123 298 Y CB -0.156 38.273 38.460 -0.051 0.000 0.980 298 Y HN -0.261 nan 8.280 nan 0.000 0.493 299 V N 0.796 120.914 119.914 0.340 0.000 2.490 299 V HA -0.295 3.824 4.120 -0.001 0.000 0.250 299 V C 1.971 178.109 176.094 0.073 0.000 1.061 299 V CA 2.163 64.616 62.300 0.254 0.000 1.064 299 V CB -0.560 31.369 31.823 0.176 0.000 0.670 299 V HN 0.378 nan 8.190 nan 0.000 0.461 300 K N -0.437 119.961 120.400 -0.003 0.000 2.296 300 K HA -0.014 4.305 4.320 -0.001 0.000 0.200 300 K C 2.006 178.569 176.600 -0.062 0.000 1.048 300 K CA 0.735 56.987 56.287 -0.058 0.000 0.966 300 K CB -0.108 32.350 32.500 -0.071 0.000 0.754 300 K HN 0.318 nan 8.250 nan 0.000 0.466 301 L N 1.014 122.205 121.223 -0.054 0.000 2.131 301 L HA -0.002 4.337 4.340 -0.001 0.000 0.206 301 L C 2.185 179.095 176.870 0.067 0.000 1.087 301 L CA 1.324 56.119 54.840 -0.076 0.000 0.767 301 L CB -0.454 41.454 42.059 -0.251 0.000 0.917 301 L HN 0.056 nan 8.230 nan 0.000 0.441 302 A N 0.179 123.133 122.820 0.222 0.000 1.851 302 A HA -0.265 4.055 4.320 -0.001 0.000 0.216 302 A C 2.386 180.014 177.584 0.073 0.000 1.195 302 A CA 2.146 54.387 52.037 0.341 0.000 0.622 302 A CB -0.679 18.530 19.000 0.348 0.000 0.831 302 A HN 0.495 nan 8.150 nan 0.000 0.444 303 R N 0.048 120.343 120.500 -0.342 0.000 2.127 303 R HA -0.140 4.199 4.340 -0.001 0.000 0.238 303 R C 2.612 178.746 176.300 -0.276 0.000 1.134 303 R CA 1.575 57.207 56.100 -0.780 0.000 0.975 303 R CB -0.533 29.399 30.300 -0.614 0.000 0.865 303 R HN 0.718 nan 8.270 nan 0.000 0.447 304 S N 1.081 116.717 115.700 -0.108 0.000 2.374 304 S HA -0.144 4.325 4.470 -0.001 0.000 0.227 304 S C 0.819 175.442 174.600 0.038 0.000 1.037 304 S CA 0.667 58.847 58.200 -0.032 0.000 1.024 304 S CB -0.337 62.846 63.200 -0.027 0.000 0.861 304 S HN 0.085 nan 8.310 nan 0.000 0.456 305 L N 2.464 123.762 121.223 0.124 0.000 2.499 305 L HA 0.174 4.513 4.340 -0.001 0.000 0.273 305 L C 1.488 178.492 176.870 0.224 0.000 1.195 305 L CA 0.284 55.252 54.840 0.213 0.000 0.882 305 L CB 0.268 42.553 42.059 0.377 0.000 1.133 305 L HN 0.193 nan 8.230 nan 0.000 0.483 306 K N 0.684 121.190 120.400 0.175 0.000 2.442 306 K HA -0.106 4.213 4.320 -0.001 0.000 0.198 306 K C 1.219 177.940 176.600 0.202 0.000 1.044 306 K CA 1.381 57.760 56.287 0.153 0.000 0.948 306 K CB -0.250 32.316 32.500 0.109 0.000 0.762 306 K HN 0.859 nan 8.250 nan 0.000 0.472 307 T N -2.445 112.283 114.554 0.290 0.000 3.122 307 T HA 0.008 4.357 4.350 -0.001 0.000 0.250 307 T C 0.230 174.995 174.700 0.107 0.000 1.067 307 T CA -0.493 61.830 62.100 0.373 0.000 0.966 307 T CB -0.336 68.796 68.868 0.439 0.000 1.002 307 T HN 0.081 nan 8.240 nan 0.000 0.542 308 Y N 2.620 122.836 120.300 -0.139 0.000 2.411 308 Y HA 0.400 4.950 4.550 -0.001 0.000 0.333 308 Y C 1.282 177.054 175.900 -0.213 0.000 1.186 308 Y CA 0.247 58.113 58.100 -0.390 0.000 1.381 308 Y CB 0.065 38.448 38.460 -0.129 0.000 1.273 308 Y HN 0.414 nan 8.280 nan 0.000 0.546 309 G N 3.764 111.944 108.800 -1.032 0.000 2.366 309 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.299 309 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.299 309 G C -1.121 173.577 174.900 -0.337 0.000 1.020 309 G CA 0.459 45.150 45.100 -0.681 0.000 1.026 309 G HN 0.739 nan 8.290 nan 0.000 0.512 310 V N -0.370 119.370 119.914 -0.290 0.000 2.709 310 V HA 0.611 4.730 4.120 -0.001 0.000 0.308 310 V C 0.391 176.234 176.094 -0.418 0.000 1.062 310 V CA -0.735 61.358 62.300 -0.345 0.000 0.901 310 V CB 2.210 33.756 31.823 -0.462 0.000 1.003 310 V HN 0.350 nan 8.190 nan 0.000 0.425 311 S N 4.131 119.584 115.700 -0.412 0.000 2.465 311 S HA 0.660 5.129 4.470 -0.001 0.000 0.279 311 S C -0.674 173.484 174.600 -0.737 0.000 1.201 311 S CA -0.128 57.815 58.200 -0.429 0.000 1.053 311 S CB -0.011 63.055 63.200 -0.223 0.000 0.953 311 S HN 0.428 nan 8.310 nan 0.000 0.488 312 F N 2.747 122.370 119.950 -0.545 0.000 2.458 312 F HA 0.652 5.179 4.527 -0.001 0.000 0.330 312 F C -0.314 174.986 175.800 -0.834 0.000 1.082 312 F CA -0.872 56.851 58.000 -0.462 0.000 0.995 312 F CB 1.170 40.057 39.000 -0.189 0.000 1.170 312 F HN 0.406 nan 8.300 nan 0.000 0.478 313 F N 2.727 122.789 119.950 0.186 0.000 2.561 313 F HA 0.421 4.948 4.527 -0.001 0.000 0.313 313 F C -0.789 175.084 175.800 0.121 0.000 1.126 313 F CA -1.027 57.029 58.000 0.093 0.000 0.918 313 F CB 1.361 40.361 39.000 0.000 0.000 1.199 313 F HN 0.092 nan 8.300 nan 0.000 0.444 314 L N 5.210 126.569 121.223 0.227 0.000 2.369 314 L HA 0.624 4.963 4.340 -0.001 0.000 0.279 314 L C -0.331 176.642 176.870 0.172 0.000 1.108 314 L CA -0.242 54.698 54.840 0.166 0.000 0.852 314 L CB 0.369 42.488 42.059 0.099 0.000 1.169 314 L HN 0.471 nan 8.230 nan 0.000 0.452 315 V N 2.680 122.702 119.914 0.180 0.000 3.040 315 V HA 0.728 4.847 4.120 -0.001 0.000 0.312 315 V C 0.074 176.248 176.094 0.134 0.000 1.115 315 V CA -1.108 61.288 62.300 0.159 0.000 0.998 315 V CB 1.837 33.783 31.823 0.205 0.000 1.042 315 V HN 0.564 nan 8.190 nan 0.000 0.433 316 K N 0.781 121.239 120.400 0.097 0.000 2.868 316 K HA 0.654 4.973 4.320 -0.001 0.000 0.304 316 K C -0.384 176.267 176.600 0.085 0.000 1.007 316 K CA -0.394 55.941 56.287 0.081 0.000 1.123 316 K CB 0.230 32.763 32.500 0.054 0.000 1.408 316 K HN 0.979 nan 8.250 nan 0.000 0.522 317 E N 0.596 120.835 120.200 0.066 0.000 3.575 317 E HA -0.003 4.346 4.350 -0.001 0.000 0.390 317 E C -1.806 174.834 176.600 0.067 0.000 1.009 317 E CA -0.251 56.191 56.400 0.071 0.000 0.750 317 E CB 0.672 30.460 29.700 0.146 0.000 1.339 317 E HN 0.191 nan 8.360 nan 0.000 0.475 318 K N 4.784 125.211 120.400 0.045 0.000 2.378 318 K HA 0.222 4.541 4.320 -0.001 0.000 0.288 318 K C -0.375 176.263 176.600 0.063 0.000 1.057 318 K CA 0.082 56.396 56.287 0.046 0.000 0.971 318 K CB 0.342 32.861 32.500 0.032 0.000 0.975 318 K HN 0.339 nan 8.250 nan 0.000 0.475 319 M N 3.097 122.735 119.600 0.063 0.000 2.444 319 M HA 0.279 4.758 4.480 -0.001 0.000 0.319 319 M C 0.095 176.427 176.300 0.053 0.000 1.183 319 M CA -0.687 54.653 55.300 0.067 0.000 1.032 319 M CB 1.130 33.771 32.600 0.067 0.000 1.569 319 M HN 0.522 nan 8.290 nan 0.000 0.468 320 K N 0.514 120.945 120.400 0.052 0.000 2.383 320 K HA 0.369 4.688 4.320 -0.001 0.000 0.286 320 K C 0.624 177.244 176.600 0.033 0.000 1.051 320 K CA 0.990 57.301 56.287 0.040 0.000 0.974 320 K CB 0.185 32.709 32.500 0.039 0.000 0.968 320 K HN 0.842 nan 8.250 nan 0.000 0.475 321 G N 3.898 112.715 108.800 0.027 0.000 2.134 321 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.225 321 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.225 321 G C -1.282 173.632 174.900 0.023 0.000 1.944 321 G CA -0.085 45.029 45.100 0.023 0.000 1.512 321 G HN 0.639 nan 8.290 nan 0.000 0.493 322 K N 1.492 121.907 120.400 0.025 0.000 2.156 322 K HA 0.653 4.972 4.320 -0.001 0.000 0.250 322 K C -0.371 176.244 176.600 0.025 0.000 0.955 322 K CA -0.521 55.780 56.287 0.023 0.000 0.855 322 K CB 0.600 33.113 32.500 0.022 0.000 1.101 322 K HN 0.709 nan 8.250 nan 0.000 0.434 323 N N 1.640 120.353 118.700 0.022 0.000 2.402 323 N HA 0.205 4.945 4.740 -0.001 0.000 0.259 323 N C -1.055 174.468 175.510 0.023 0.000 1.167 323 N CA -0.397 52.666 53.050 0.021 0.000 0.949 323 N CB 0.539 39.036 38.487 0.018 0.000 1.212 323 N HN 0.715 nan 8.380 nan 0.000 0.493 324 K N 1.880 122.296 120.400 0.027 0.000 2.768 324 K HA 0.146 4.466 4.320 -0.001 0.000 0.283 324 K C -1.980 174.641 176.600 0.035 0.000 1.078 324 K CA -0.616 55.688 56.287 0.028 0.000 0.920 324 K CB 0.751 33.268 32.500 0.028 0.000 1.390 324 K HN 0.427 nan 8.250 nan 0.000 0.389 325 L N 3.602 124.846 121.223 0.036 0.000 2.262 325 L HA 0.416 4.756 4.340 -0.001 0.000 0.288 325 L C 0.190 177.090 176.870 0.051 0.000 1.035 325 L CA -1.077 53.790 54.840 0.044 0.000 0.820 325 L CB 1.428 43.510 42.059 0.040 0.000 1.204 325 L HN 0.300 nan 8.230 nan 0.000 0.424 326 V N 6.545 126.496 119.914 0.061 0.000 2.455 326 V HA 0.284 4.404 4.120 -0.001 0.000 0.273 326 V C -1.894 174.246 176.094 0.077 0.000 1.045 326 V CA -1.591 60.747 62.300 0.063 0.000 0.976 326 V CB 1.314 33.177 31.823 0.067 0.000 0.993 326 V HN 0.519 nan 8.190 nan 0.000 0.475 327 P HA 0.264 nan 4.420 nan 0.000 0.267 327 P C -0.843 176.517 177.300 0.100 0.000 1.200 327 P CA 0.126 63.273 63.100 0.079 0.000 0.772 327 P CB 0.464 32.199 31.700 0.059 0.000 0.855 328 R N 1.875 122.453 120.500 0.130 0.000 2.764 328 R HA 0.632 4.971 4.340 -0.001 0.000 0.270 328 R C -1.657 174.756 176.300 0.189 0.000 1.014 328 R CA -0.826 55.371 56.100 0.161 0.000 0.904 328 R CB 0.994 31.422 30.300 0.214 0.000 1.236 328 R HN 0.307 nan 8.270 nan 0.000 0.466 329 L N 2.726 124.074 121.223 0.209 0.000 2.298 329 L HA 0.516 4.856 4.340 -0.001 0.000 0.284 329 L C -0.976 176.134 176.870 0.401 0.000 1.013 329 L CA -0.950 54.057 54.840 0.279 0.000 0.824 329 L CB 1.568 43.728 42.059 0.169 0.000 1.221 329 L HN 0.455 nan 8.230 nan 0.000 0.418 330 L N 3.932 125.411 121.223 0.427 0.000 2.275 330 L HA 0.755 5.095 4.340 -0.001 0.000 0.288 330 L C 0.165 177.212 176.870 0.294 0.000 1.046 330 L CA 0.170 55.249 54.840 0.399 0.000 0.805 330 L CB 1.396 43.703 42.059 0.414 0.000 1.193 330 L HN 0.481 nan 8.230 nan 0.000 0.426 331 G N 6.027 114.880 108.800 0.089 0.000 2.420 331 G HA2 0.713 4.672 3.960 -0.001 0.000 0.331 331 G HA3 0.713 4.672 3.960 -0.001 0.000 0.331 331 G C -1.285 173.548 174.900 -0.111 0.000 1.168 331 G CA -0.487 44.389 45.100 -0.372 0.000 0.936 331 G HN 0.495 nan 8.290 nan 0.000 0.479 332 I N 1.318 121.802 120.570 -0.144 0.000 2.571 332 I HA 0.462 4.631 4.170 -0.001 0.000 0.289 332 I C -0.071 176.066 176.117 0.034 0.000 1.115 332 I CA -0.678 60.645 61.300 0.039 0.000 1.045 332 I CB 1.249 39.347 38.000 0.164 0.000 1.238 332 I HN 0.683 nan 8.210 nan 0.000 0.424 333 T N 0.929 115.478 114.554 -0.008 0.000 2.883 333 T HA 0.429 4.778 4.350 -0.001 0.000 0.296 333 T C 0.664 175.104 174.700 -0.434 0.000 1.117 333 T CA -0.897 61.089 62.100 -0.191 0.000 1.006 333 T CB 2.370 71.133 68.868 -0.175 0.000 1.191 333 T HN 0.711 nan 8.240 nan 0.000 0.508 334 K N -0.022 119.847 120.400 -0.885 0.000 2.585 334 K HA 0.014 4.333 4.320 -0.001 0.000 0.194 334 K C 0.779 177.205 176.600 -0.290 0.000 1.037 334 K CA 1.221 57.002 56.287 -0.843 0.000 0.964 334 K CB -0.089 31.943 32.500 -0.780 0.000 0.787 334 K HN 0.653 nan 8.250 nan 0.000 0.488 335 E N -0.114 119.977 120.200 -0.182 0.000 2.541 335 E HA 0.094 4.444 4.350 -0.001 0.000 0.219 335 E C -0.043 176.564 176.600 0.011 0.000 0.922 335 E CA 0.028 56.391 56.400 -0.062 0.000 1.095 335 E CB 1.061 30.729 29.700 -0.053 0.000 1.112 335 E HN 0.566 nan 8.360 nan 0.000 0.516 336 C N -2.614 116.701 119.300 0.025 0.000 3.284 336 C HA 0.761 5.220 4.460 -0.001 0.000 0.348 336 C C -1.350 173.732 174.990 0.154 0.000 1.448 336 C CA -0.938 58.145 59.018 0.108 0.000 1.223 336 C CB 0.806 28.593 27.740 0.079 0.000 1.588 336 C HN -0.108 nan 8.230 nan 0.000 0.451 337 V N 2.364 122.443 119.914 0.275 0.000 2.638 337 V HA 0.749 4.868 4.120 -0.001 0.000 0.306 337 V C -0.099 176.211 176.094 0.360 0.000 1.052 337 V CA -0.157 62.356 62.300 0.354 0.000 0.885 337 V CB 1.481 33.625 31.823 0.536 0.000 0.999 337 V HN 1.131 nan 8.190 nan 0.000 0.424 338 M N 3.472 123.201 119.600 0.214 0.000 2.518 338 M HA 0.736 5.215 4.480 -0.001 0.000 0.300 338 M C -1.046 175.330 176.300 0.126 0.000 1.175 338 M CA -0.799 54.553 55.300 0.087 0.000 0.890 338 M CB 2.665 35.292 32.600 0.046 0.000 1.710 338 M HN 0.351 nan 8.290 nan 0.000 0.453 339 R N 1.999 122.501 120.500 0.003 0.000 2.255 339 R HA 0.713 5.052 4.340 -0.001 0.000 0.326 339 R C -1.316 175.049 176.300 0.109 0.000 0.986 339 R CA -0.620 55.526 56.100 0.078 0.000 0.847 339 R CB 1.951 32.234 30.300 -0.028 0.000 1.111 339 R HN 0.652 nan 8.270 nan 0.000 0.452 340 V N 2.231 122.262 119.914 0.196 0.000 2.715 340 V HA 0.133 4.252 4.120 -0.001 0.000 0.310 340 V C 0.065 176.231 176.094 0.120 0.000 1.054 340 V CA -0.863 61.538 62.300 0.168 0.000 0.928 340 V CB 2.231 34.203 31.823 0.249 0.000 1.007 340 V HN 0.659 nan 8.190 nan 0.000 0.437 341 D N 2.859 123.307 120.400 0.080 0.000 2.325 341 D HA 0.027 4.666 4.640 -0.001 0.000 0.251 341 D C 0.966 177.297 176.300 0.052 0.000 1.196 341 D CA -0.104 53.937 54.000 0.069 0.000 0.866 341 D CB 1.256 42.091 40.800 0.058 0.000 1.101 341 D HN 0.694 nan 8.370 nan 0.000 0.476 342 E N 3.637 123.871 120.200 0.056 0.000 2.448 342 E HA -0.204 4.145 4.350 -0.001 0.000 0.203 342 E C 0.859 177.477 176.600 0.030 0.000 1.046 342 E CA 1.011 57.431 56.400 0.033 0.000 0.871 342 E CB 0.339 30.066 29.700 0.045 0.000 0.790 342 E HN 0.524 nan 8.360 nan 0.000 0.545 343 K N -1.228 119.206 120.400 0.055 0.000 2.485 343 K HA 0.016 4.335 4.320 -0.001 0.000 0.200 343 K C 1.793 178.467 176.600 0.124 0.000 1.352 343 K CA 0.863 57.202 56.287 0.086 0.000 0.953 343 K CB 0.297 32.840 32.500 0.071 0.000 1.387 343 K HN 0.070 nan 8.250 nan 0.000 0.512 344 T N -1.290 113.318 114.554 0.090 0.000 3.037 344 T HA 0.156 4.505 4.350 -0.001 0.000 0.251 344 T C 0.250 174.998 174.700 0.081 0.000 1.079 344 T CA 0.105 62.257 62.100 0.087 0.000 1.067 344 T CB 0.077 68.981 68.868 0.061 0.000 0.948 344 T HN 0.056 nan 8.240 nan 0.000 0.496 345 K N 1.134 121.573 120.400 0.064 0.000 3.069 345 K HA -0.139 4.180 4.320 -0.001 0.000 0.267 345 K C -0.198 176.435 176.600 0.056 0.000 1.082 345 K CA 0.592 56.904 56.287 0.041 0.000 0.782 345 K CB -1.950 30.572 32.500 0.036 0.000 1.230 345 K HN 0.637 nan 8.250 nan 0.000 0.488 346 E N 0.093 120.327 120.200 0.055 0.000 2.231 346 E HA 0.244 4.593 4.350 -0.001 0.000 0.277 346 E C -0.310 176.323 176.600 0.054 0.000 0.999 346 E CA -0.767 55.664 56.400 0.052 0.000 0.827 346 E CB 1.326 31.047 29.700 0.036 0.000 1.101 346 E HN -0.023 nan 8.360 nan 0.000 0.393 347 V N 5.829 125.774 119.914 0.053 0.000 2.425 347 V HA -0.036 4.084 4.120 -0.001 0.000 0.276 347 V C 1.448 177.536 176.094 -0.009 0.000 1.017 347 V CA 0.522 62.846 62.300 0.040 0.000 1.062 347 V CB -0.197 31.646 31.823 0.034 0.000 0.997 347 V HN 0.684 nan 8.190 nan 0.000 0.476 348 I N 2.538 123.098 120.570 -0.017 0.000 2.235 348 I HA -0.018 4.152 4.170 -0.001 0.000 0.241 348 I C 1.287 177.320 176.117 -0.140 0.000 1.085 348 I CA 1.189 62.459 61.300 -0.051 0.000 1.378 348 I CB 0.062 38.051 38.000 -0.018 0.000 1.076 348 I HN 0.638 nan 8.210 nan 0.000 0.415 349 Q N 0.170 119.828 119.800 -0.238 0.000 2.587 349 Q HA 0.505 4.844 4.340 -0.001 0.000 0.293 349 Q C -1.325 174.348 176.000 -0.545 0.000 1.083 349 Q CA -0.596 54.925 55.803 -0.471 0.000 0.792 349 Q CB 2.745 31.035 28.738 -0.745 0.000 1.484 349 Q HN 0.108 nan 8.270 nan 0.000 0.446 350 E N 0.337 120.092 120.200 -0.742 0.000 2.352 350 E HA 0.395 4.744 4.350 -0.001 0.000 0.280 350 E C -1.791 174.450 176.600 -0.598 0.000 0.930 350 E CA -0.565 55.534 56.400 -0.502 0.000 0.765 350 E CB 1.715 31.279 29.700 -0.227 0.000 1.219 350 E HN 0.395 nan 8.360 nan 0.000 0.434 351 W N 0.648 121.883 121.300 -0.109 0.000 3.033 351 W HA 0.381 5.041 4.660 -0.001 0.000 0.336 351 W C -0.705 175.818 176.519 0.005 0.000 1.173 351 W CA -0.745 56.512 57.345 -0.145 0.000 1.185 351 W CB 2.084 31.352 29.460 -0.320 0.000 1.425 351 W HN 0.363 nan 8.180 nan 0.000 0.536 352 S N 1.866 117.738 115.700 0.287 0.000 2.457 352 S HA 0.140 4.609 4.470 -0.001 0.000 0.289 352 S C 0.832 175.586 174.600 0.257 0.000 1.163 352 S CA -0.653 57.672 58.200 0.209 0.000 1.078 352 S CB 1.912 65.196 63.200 0.140 0.000 0.987 352 S HN 0.444 nan 8.310 nan 0.000 0.482 353 L N 3.944 125.285 121.223 0.197 0.000 2.089 353 L HA -0.170 4.169 4.340 -0.001 0.000 0.213 353 L C 2.566 179.530 176.870 0.156 0.000 1.079 353 L CA 2.148 57.091 54.840 0.172 0.000 0.758 353 L CB -1.060 41.061 42.059 0.104 0.000 0.891 353 L HN 0.935 nan 8.230 nan 0.000 0.433 354 T N -3.992 110.641 114.554 0.131 0.000 3.139 354 T HA -0.069 4.280 4.350 -0.001 0.000 0.267 354 T C 1.412 176.196 174.700 0.140 0.000 1.164 354 T CA 1.003 63.171 62.100 0.115 0.000 1.075 354 T CB -0.551 68.368 68.868 0.087 0.000 0.904 354 T HN 0.314 nan 8.240 nan 0.000 0.540 355 N N 0.262 119.082 118.700 0.200 0.000 2.250 355 N HA 0.324 5.063 4.740 -0.001 0.000 0.190 355 N C 0.230 175.900 175.510 0.266 0.000 1.116 355 N CA -0.187 53.012 53.050 0.248 0.000 0.881 355 N CB 0.316 38.990 38.487 0.312 0.000 1.006 355 N HN 0.489 nan 8.380 nan 0.000 0.491 356 I N 1.306 121.984 120.570 0.180 0.000 2.648 356 I HA -0.065 4.104 4.170 -0.001 0.000 0.284 356 I C 1.647 177.781 176.117 0.030 0.000 1.153 356 I CA 0.271 61.562 61.300 -0.016 0.000 1.426 356 I CB 1.074 39.059 38.000 -0.026 0.000 1.381 356 I HN -0.004 nan 8.210 nan 0.000 0.571 357 K N 6.667 127.041 120.400 -0.043 0.000 2.108 357 K HA 0.145 4.464 4.320 -0.001 0.000 0.204 357 K C 0.565 177.134 176.600 -0.051 0.000 1.036 357 K CA 0.515 56.791 56.287 -0.018 0.000 0.965 357 K CB 0.489 32.974 32.500 -0.025 0.000 0.804 357 K HN 0.773 nan 8.250 nan 0.000 0.454 358 R N -1.967 118.472 120.500 -0.102 0.000 2.902 358 R HA 0.381 4.720 4.340 -0.001 0.000 0.264 358 R C -1.826 174.417 176.300 -0.095 0.000 1.059 358 R CA -1.053 54.895 56.100 -0.253 0.000 0.935 358 R CB 0.604 30.663 30.300 -0.403 0.000 1.325 358 R HN 0.206 nan 8.270 nan 0.000 0.438 359 W N -1.486 119.651 121.300 -0.273 0.000 3.161 359 W HA 0.807 5.467 4.660 -0.001 0.000 0.314 359 W C -2.127 174.200 176.519 -0.319 0.000 1.245 359 W CA -0.634 56.485 57.345 -0.377 0.000 1.191 359 W CB 0.864 30.183 29.460 -0.234 0.000 1.392 359 W HN 0.888 nan 8.180 nan 0.000 0.568 360 A N 1.343 124.006 122.820 -0.261 0.000 2.527 360 A HA 1.050 5.369 4.320 -0.001 0.000 0.293 360 A C -1.304 176.243 177.584 -0.062 0.000 1.117 360 A CA -0.581 51.342 52.037 -0.190 0.000 0.723 360 A CB 1.444 20.287 19.000 -0.261 0.000 1.313 360 A HN 2.082 nan 8.150 nan 0.000 0.411 361 A N 0.236 123.078 122.820 0.037 0.000 2.547 361 A HA 0.834 5.153 4.320 -0.001 0.000 0.297 361 A C -0.430 177.181 177.584 0.044 0.000 1.056 361 A CA 0.218 52.331 52.037 0.127 0.000 0.688 361 A CB 1.215 20.362 19.000 0.245 0.000 1.282 361 A HN 2.271 nan 8.150 nan 0.000 0.400 362 S N 1.502 117.224 115.700 0.038 0.000 2.595 362 S HA 0.789 5.258 4.470 -0.001 0.000 0.281 362 S C -2.238 172.374 174.600 0.021 0.000 1.117 362 S CA -1.179 57.028 58.200 0.012 0.000 0.873 362 S CB 1.813 65.009 63.200 -0.008 0.000 1.108 362 S HN 0.448 nan 8.310 nan 0.000 0.477 363 P HA -0.112 nan 4.420 nan 0.000 0.221 363 P C 0.266 177.575 177.300 0.016 0.000 1.141 363 P CA 1.294 64.401 63.100 0.012 0.000 0.794 363 P CB 0.045 31.749 31.700 0.006 0.000 0.764 364 K N -1.110 119.300 120.400 0.017 0.000 2.644 364 K HA 0.309 4.629 4.320 -0.001 0.000 0.198 364 K C -0.141 176.473 176.600 0.024 0.000 1.113 364 K CA 0.078 56.377 56.287 0.019 0.000 1.073 364 K CB 1.365 33.873 32.500 0.013 0.000 0.811 364 K HN 0.026 nan 8.250 nan 0.000 0.508 365 S N 0.107 115.828 115.700 0.035 0.000 2.587 365 S HA 0.562 5.031 4.470 -0.001 0.000 0.269 365 S C -1.831 172.832 174.600 0.105 0.000 1.154 365 S CA -0.762 57.462 58.200 0.041 0.000 0.824 365 S CB 1.687 64.882 63.200 -0.008 0.000 1.118 365 S HN 0.207 nan 8.310 nan 0.000 0.462 366 F N 1.169 121.079 119.950 -0.066 0.000 2.596 366 F HA 0.710 5.236 4.527 -0.001 0.000 0.311 366 F C -1.288 174.464 175.800 -0.079 0.000 1.116 366 F CA 0.014 57.976 58.000 -0.063 0.000 0.957 366 F CB 1.819 40.776 39.000 -0.072 0.000 1.250 366 F HN 0.544 nan 8.300 nan 0.000 0.444 367 T N 6.518 120.410 114.554 -1.103 0.000 2.916 367 T HA 0.596 4.945 4.350 -0.001 0.000 0.298 367 T C -1.205 172.968 174.700 -0.879 0.000 1.031 367 T CA -0.564 61.066 62.100 -0.784 0.000 0.993 367 T CB 1.754 70.337 68.868 -0.474 0.000 1.045 367 T HN 0.579 nan 8.240 nan 0.000 0.454 368 L N 2.598 123.506 121.223 -0.525 0.000 2.341 368 L HA 0.573 4.912 4.340 -0.001 0.000 0.278 368 L C -0.653 176.006 176.870 -0.351 0.000 1.005 368 L CA -0.839 53.744 54.840 -0.429 0.000 0.818 368 L CB 1.659 43.523 42.059 -0.326 0.000 1.259 368 L HN 0.584 nan 8.230 nan 0.000 0.418 369 D N 2.288 122.442 120.400 -0.410 0.000 2.308 369 D HA 0.269 4.908 4.640 -0.001 0.000 0.242 369 D C -0.415 175.697 176.300 -0.313 0.000 1.059 369 D CA -0.245 53.665 54.000 -0.150 0.000 0.830 369 D CB 1.460 42.191 40.800 -0.115 0.000 1.161 369 D HN 0.242 nan 8.370 nan 0.000 0.494 370 F N 1.283 121.265 119.950 0.054 0.000 2.668 370 F HA 0.274 4.800 4.527 -0.001 0.000 0.301 370 F C 1.982 177.826 175.800 0.074 0.000 1.106 370 F CA 0.051 58.063 58.000 0.020 0.000 1.289 370 F CB 0.782 39.751 39.000 -0.051 0.000 1.006 370 F HN 0.666 nan 8.300 nan 0.000 0.535 371 G N 0.150 109.083 108.800 0.222 0.000 2.382 371 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.259 371 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.259 371 G C 0.272 175.287 174.900 0.191 0.000 1.009 371 G CA 0.445 45.649 45.100 0.172 0.000 0.625 371 G HN 0.351 nan 8.290 nan 0.000 0.541 372 D N -0.111 120.433 120.400 0.242 0.000 2.503 372 D HA 0.144 4.783 4.640 -0.001 0.000 0.280 372 D C 1.187 177.615 176.300 0.214 0.000 1.405 372 D CA 0.390 54.521 54.000 0.218 0.000 1.049 372 D CB -0.377 40.556 40.800 0.221 0.000 1.127 372 D HN 0.455 nan 8.370 nan 0.000 0.551 373 Y N 2.787 123.117 120.300 0.050 0.000 2.062 373 Y HA -0.425 4.124 4.550 -0.001 0.000 0.276 373 Y C 2.200 178.103 175.900 0.005 0.000 1.189 373 Y CA 1.756 59.866 58.100 0.018 0.000 1.130 373 Y CB 0.218 38.690 38.460 0.020 0.000 0.959 373 Y HN 0.549 nan 8.280 nan 0.000 0.499 374 Q N -1.056 118.708 119.800 -0.061 0.000 2.376 374 Q HA -0.077 4.262 4.340 -0.001 0.000 0.206 374 Q C 1.059 177.022 176.000 -0.063 0.000 0.921 374 Q CA 1.161 56.847 55.803 -0.194 0.000 0.911 374 Q CB 0.038 28.655 28.738 -0.202 0.000 1.032 374 Q HN 0.347 nan 8.270 nan 0.000 0.510 375 D N 0.709 121.126 120.400 0.028 0.000 2.234 375 D HA 0.149 4.788 4.640 -0.001 0.000 0.205 375 D C 0.879 177.222 176.300 0.073 0.000 0.962 375 D CA 1.479 55.525 54.000 0.077 0.000 0.855 375 D CB 0.235 41.127 40.800 0.153 0.000 0.951 375 D HN 0.520 nan 8.370 nan 0.000 0.500 376 G N -0.882 107.936 108.800 0.031 0.000 2.584 376 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.229 376 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.229 376 G C -0.605 174.315 174.900 0.034 0.000 1.320 376 G CA -0.356 44.688 45.100 -0.092 0.000 0.891 376 G HN 0.079 nan 8.290 nan 0.000 0.573 377 Y N -0.908 119.461 120.300 0.115 0.000 2.408 377 Y HA 0.653 5.202 4.550 -0.001 0.000 0.324 377 Y C 0.416 176.431 175.900 0.192 0.000 1.302 377 Y CA -0.795 57.370 58.100 0.108 0.000 1.384 377 Y CB 0.590 39.054 38.460 0.007 0.000 1.367 377 Y HN 0.690 nan 8.280 nan 0.000 0.525 378 Y N 0.540 120.968 120.300 0.214 0.000 2.338 378 Y HA 0.553 5.102 4.550 -0.001 0.000 0.328 378 Y C -0.694 175.254 175.900 0.079 0.000 0.965 378 Y CA -0.889 57.309 58.100 0.164 0.000 1.208 378 Y CB 1.280 39.816 38.460 0.127 0.000 1.132 378 Y HN 0.491 nan 8.280 nan 0.000 0.469 379 S N 5.707 121.226 115.700 -0.301 0.000 2.521 379 S HA 0.877 5.346 4.470 -0.001 0.000 0.295 379 S C -1.393 172.988 174.600 -0.366 0.000 1.098 379 S CA -0.386 57.638 58.200 -0.294 0.000 0.999 379 S CB 0.707 63.837 63.200 -0.117 0.000 1.034 379 S HN 0.889 nan 8.310 nan 0.000 0.483 380 V N 2.010 121.777 119.914 -0.245 0.000 3.114 380 V HA 0.649 4.769 4.120 -0.001 0.000 0.308 380 V C -0.970 175.117 176.094 -0.013 0.000 1.168 380 V CA -1.014 61.204 62.300 -0.137 0.000 1.015 380 V CB 1.916 33.663 31.823 -0.127 0.000 1.050 380 V HN 0.737 nan 8.190 nan 0.000 0.433 381 Q N 1.581 121.387 119.800 0.009 0.000 2.295 381 Q HA 0.624 4.964 4.340 -0.001 0.000 0.259 381 Q C -0.282 175.748 176.000 0.051 0.000 0.976 381 Q CA 0.487 56.307 55.803 0.028 0.000 0.923 381 Q CB 1.402 30.156 28.738 0.026 0.000 1.185 381 Q HN 1.126 nan 8.270 nan 0.000 0.410 382 T N -0.064 114.522 114.554 0.052 0.000 2.775 382 T HA 0.297 4.646 4.350 -0.001 0.000 0.320 382 T C 0.119 174.843 174.700 0.040 0.000 1.597 382 T CA -0.140 61.994 62.100 0.056 0.000 1.022 382 T CB 1.033 69.940 68.868 0.065 0.000 1.485 382 T HN 0.530 nan 8.240 nan 0.000 0.494 383 T N -0.213 114.362 114.554 0.035 0.000 3.054 383 T HA 0.370 4.719 4.350 -0.001 0.000 0.255 383 T C 0.554 175.259 174.700 0.008 0.000 1.035 383 T CA -0.032 62.083 62.100 0.024 0.000 0.941 383 T CB 0.058 68.942 68.868 0.027 0.000 1.026 383 T HN 0.577 nan 8.240 nan 0.000 0.533 384 E N 0.981 121.174 120.200 -0.012 0.000 2.651 384 E HA 0.405 4.754 4.350 -0.001 0.000 0.213 384 E C 1.712 178.189 176.600 -0.205 0.000 1.028 384 E CA -0.353 55.999 56.400 -0.080 0.000 1.183 384 E CB 0.135 29.817 29.700 -0.031 0.000 1.188 384 E HN 0.480 nan 8.360 nan 0.000 0.444 385 G N 0.827 109.574 108.800 -0.090 0.000 2.414 385 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.215 385 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.215 385 G C 1.366 176.219 174.900 -0.078 0.000 1.188 385 G CA 0.384 45.462 45.100 -0.036 0.000 0.783 385 G HN 0.285 nan 8.290 nan 0.000 0.537 386 E N -0.003 120.171 120.200 -0.043 0.000 2.033 386 E HA -0.249 4.100 4.350 -0.001 0.000 0.199 386 E C 2.722 179.249 176.600 -0.121 0.000 1.011 386 E CA 1.617 57.995 56.400 -0.037 0.000 0.815 386 E CB -0.039 29.647 29.700 -0.023 0.000 0.755 386 E HN 0.421 nan 8.360 nan 0.000 0.451 387 Q N 0.418 120.115 119.800 -0.171 0.000 2.045 387 Q HA -0.181 4.158 4.340 -0.001 0.000 0.206 387 Q C 2.208 177.952 176.000 -0.428 0.000 0.991 387 Q CA 1.727 57.397 55.803 -0.223 0.000 0.851 387 Q CB -0.291 28.357 28.738 -0.150 0.000 0.911 387 Q HN 0.384 nan 8.270 nan 0.000 0.418 388 I N 0.293 120.428 120.570 -0.724 0.000 2.208 388 I HA -0.330 3.839 4.170 -0.001 0.000 0.245 388 I C 2.217 177.885 176.117 -0.748 0.000 1.097 388 I CA 1.154 61.821 61.300 -1.055 0.000 1.363 388 I CB -0.492 36.614 38.000 -1.491 0.000 1.051 388 I HN 0.223 nan 8.210 nan 0.000 0.413 389 A N -0.329 122.213 122.820 -0.463 0.000 1.972 389 A HA -0.257 4.062 4.320 -0.001 0.000 0.219 389 A C 2.309 179.737 177.584 -0.260 0.000 1.169 389 A CA 1.564 53.461 52.037 -0.233 0.000 0.635 389 A CB -0.554 18.574 19.000 0.215 0.000 0.810 389 A HN 0.509 nan 8.150 nan 0.000 0.446 390 Q N -1.331 118.334 119.800 -0.224 0.000 2.245 390 Q HA -0.043 4.296 4.340 -0.001 0.000 0.201 390 Q C 1.897 177.723 176.000 -0.289 0.000 0.955 390 Q CA 1.003 56.698 55.803 -0.180 0.000 0.870 390 Q CB -0.062 28.597 28.738 -0.131 0.000 0.945 390 Q HN 0.566 nan 8.270 nan 0.000 0.461 391 L N 0.298 121.283 121.223 -0.398 0.000 2.049 391 L HA -0.050 4.289 4.340 -0.001 0.000 0.203 391 L C 1.951 178.416 176.870 -0.675 0.000 1.074 391 L CA 1.373 55.881 54.840 -0.554 0.000 0.749 391 L CB -0.369 41.417 42.059 -0.454 0.000 0.907 391 L HN 0.217 nan 8.230 nan 0.000 0.439 392 I N -0.159 120.064 120.570 -0.579 0.000 2.194 392 I HA -0.366 3.803 4.170 -0.001 0.000 0.246 392 I C 2.532 178.305 176.117 -0.573 0.000 1.093 392 I CA 1.386 62.345 61.300 -0.569 0.000 1.355 392 I CB -0.577 36.909 38.000 -0.857 0.000 1.046 392 I HN 0.388 nan 8.210 nan 0.000 0.413 393 A N 0.712 123.183 122.820 -0.583 0.000 1.933 393 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 393 A C 2.413 179.942 177.584 -0.091 0.000 1.175 393 A CA 1.836 53.759 52.037 -0.189 0.000 0.628 393 A CB -1.326 17.735 19.000 0.103 0.000 0.814 393 A HN 0.473 nan 8.150 nan 0.000 0.444 394 G N -1.394 107.287 108.800 -0.198 0.000 2.433 394 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 394 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 394 G C 1.531 176.417 174.900 -0.023 0.000 1.186 394 G CA 1.105 46.117 45.100 -0.146 0.000 0.779 394 G HN 0.633 nan 8.290 nan 0.000 0.543 395 Y N -0.492 119.762 120.300 -0.078 0.000 2.207 395 Y HA -0.065 4.484 4.550 -0.001 0.000 0.287 395 Y C 2.480 178.359 175.900 -0.035 0.000 1.156 395 Y CA -0.046 58.019 58.100 -0.059 0.000 1.182 395 Y CB 0.014 38.427 38.460 -0.079 0.000 0.979 395 Y HN 0.146 nan 8.280 nan 0.000 0.521 396 I N 0.236 120.873 120.570 0.112 0.000 3.550 396 I HA -0.145 4.024 4.170 -0.001 0.000 0.295 396 I C 1.095 177.277 176.117 0.107 0.000 1.291 396 I CA 1.015 62.377 61.300 0.102 0.000 1.298 396 I CB -0.471 37.592 38.000 0.104 0.000 1.026 396 I HN 0.109 nan 8.210 nan 0.000 0.491 397 D N -0.731 119.725 120.400 0.093 0.000 2.394 397 D HA 0.170 4.809 4.640 -0.001 0.000 0.226 397 D C 1.147 177.486 176.300 0.065 0.000 0.990 397 D CA 0.590 54.636 54.000 0.078 0.000 0.902 397 D CB 0.428 41.267 40.800 0.065 0.000 1.038 397 D HN 0.178 nan 8.370 nan 0.000 0.499 398 I N 0.000 120.613 120.570 0.072 0.000 2.984 398 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 398 I CA 0.000 61.335 61.300 0.058 0.000 1.566 398 I CB 0.000 38.041 38.000 0.068 0.000 1.214 398 I HN 0.000 nan 8.210 nan 0.000 0.494