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 1y19_1_L DATA FIRST_RESID 209 DATA SEQUENCE PVQLNLLYVQ ARDDILNGSH PVSFDKACEF AGFQCQIQFG PHNEQKHKAG DATA SEQUENCE FLDLKDFLPK EYVKQKGERK IFQAHKNCGQ MSEIEAKVRY VKLARSLKTY DATA SEQUENCE GVSFFLVKEK MKGKNKLVPR LLGITKECVM RVDEKTKEVI QEWSLTNIKR DATA SEQUENCE WAASPKSFTL DFGDYQDGYY SVQTTEGEQI AQLIAGYIDI IL 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 -0.005 0.000 0.800 209 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 210 V N 1.680 121.595 119.914 0.003 0.000 2.358 210 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 210 V C 2.644 178.744 176.094 0.011 0.000 1.047 210 V CA 2.485 64.789 62.300 0.006 0.000 1.035 210 V CB -0.718 31.107 31.823 0.005 0.000 0.658 210 V HN 0.281 nan 8.190 nan 0.000 0.452 211 Q N -0.595 119.211 119.800 0.010 0.000 2.170 211 Q HA -0.202 4.137 4.340 -0.001 0.000 0.203 211 Q C 2.238 178.251 176.000 0.022 0.000 0.976 211 Q CA 1.433 57.244 55.803 0.013 0.000 0.858 211 Q CB -0.308 28.436 28.738 0.011 0.000 0.907 211 Q HN 0.515 nan 8.270 nan 0.000 0.433 212 L N 1.246 122.480 121.223 0.019 0.000 2.056 212 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 212 L C 1.860 178.764 176.870 0.057 0.000 1.078 212 L CA 1.873 56.728 54.840 0.026 0.000 0.749 212 L CB -0.566 41.493 42.059 0.001 0.000 0.901 212 L HN 0.129 nan 8.230 nan 0.000 0.433 213 N N -0.994 117.734 118.700 0.047 0.000 2.106 213 N HA -0.182 4.557 4.740 -0.001 0.000 0.188 213 N C 1.724 177.285 175.510 0.086 0.000 1.029 213 N CA 1.326 54.429 53.050 0.088 0.000 0.848 213 N CB -0.243 38.274 38.487 0.050 0.000 1.007 213 N HN 0.220 nan 8.380 nan 0.000 0.423 214 L N 0.829 122.077 121.223 0.041 0.000 2.012 214 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 214 L C 2.146 179.027 176.870 0.018 0.000 1.073 214 L CA 1.359 56.209 54.840 0.017 0.000 0.748 214 L CB -1.109 40.956 42.059 0.011 0.000 0.891 214 L HN 0.318 nan 8.230 nan 0.000 0.431 215 L N -2.470 118.779 121.223 0.043 0.000 2.046 215 L HA -0.280 4.060 4.340 -0.001 0.000 0.208 215 L C 2.524 179.435 176.870 0.069 0.000 1.077 215 L CA 1.333 56.207 54.840 0.056 0.000 0.747 215 L CB -0.793 41.305 42.059 0.064 0.000 0.896 215 L HN 0.278 nan 8.230 nan 0.000 0.432 216 Y N 0.773 121.047 120.300 -0.044 0.000 2.049 216 Y HA -0.267 4.283 4.550 -0.001 0.000 0.277 216 Y C 2.457 178.273 175.900 -0.140 0.000 1.143 216 Y CA 1.730 59.767 58.100 -0.105 0.000 1.115 216 Y CB -0.806 37.561 38.460 -0.155 0.000 0.975 216 Y HN -0.169 nan 8.280 nan 0.000 0.487 217 V N 0.815 120.493 119.914 -0.393 0.000 2.277 217 V HA -0.412 3.707 4.120 -0.001 0.000 0.253 217 V C 2.459 178.351 176.094 -0.336 0.000 1.067 217 V CA 2.460 64.490 62.300 -0.450 0.000 1.047 217 V CB -1.042 30.669 31.823 -0.186 0.000 0.649 217 V HN 0.450 nan 8.190 nan 0.000 0.447 218 Q N 0.134 119.828 119.800 -0.177 0.000 2.002 218 Q HA -0.162 4.178 4.340 -0.001 0.000 0.204 218 Q C 2.239 178.189 176.000 -0.084 0.000 0.988 218 Q CA 2.462 58.203 55.803 -0.104 0.000 0.843 218 Q CB -0.887 27.829 28.738 -0.037 0.000 0.908 218 Q HN 0.599 nan 8.270 nan 0.000 0.420 219 A N 0.707 123.512 122.820 -0.025 0.000 1.917 219 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 219 A C 2.183 179.783 177.584 0.028 0.000 1.182 219 A CA 1.943 54.033 52.037 0.088 0.000 0.633 219 A CB -0.756 18.376 19.000 0.220 0.000 0.819 219 A HN 0.433 nan 8.150 nan 0.000 0.448 220 R N -0.378 120.019 120.500 -0.170 0.000 2.070 220 R HA -0.182 4.157 4.340 -0.001 0.000 0.232 220 R C 1.557 177.743 176.300 -0.190 0.000 1.138 220 R CA 2.043 57.989 56.100 -0.258 0.000 0.936 220 R CB -0.517 29.298 30.300 -0.809 0.000 0.839 220 R HN 0.440 nan 8.270 nan 0.000 0.429 221 D N 0.668 120.934 120.400 -0.222 0.000 2.149 221 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 221 D C 1.498 177.739 176.300 -0.098 0.000 0.990 221 D CA 1.275 55.181 54.000 -0.156 0.000 0.839 221 D CB -0.407 40.303 40.800 -0.150 0.000 0.948 221 D HN 0.289 nan 8.370 nan 0.000 0.460 222 D N -0.168 120.190 120.400 -0.070 0.000 2.144 222 D HA -0.056 4.584 4.640 -0.001 0.000 0.199 222 D C 2.198 178.494 176.300 -0.007 0.000 0.984 222 D CA 0.434 54.420 54.000 -0.023 0.000 0.834 222 D CB -0.108 40.701 40.800 0.014 0.000 0.955 222 D HN 0.279 nan 8.370 nan 0.000 0.465 223 I N 0.219 120.761 120.570 -0.047 0.000 2.286 223 I HA -0.161 4.008 4.170 -0.001 0.000 0.245 223 I C 2.252 178.326 176.117 -0.071 0.000 1.104 223 I CA 0.505 61.740 61.300 -0.108 0.000 1.397 223 I CB -0.029 37.808 38.000 -0.272 0.000 1.072 223 I HN -0.033 nan 8.210 nan 0.000 0.417 224 L N 0.986 122.169 121.223 -0.067 0.000 2.141 224 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 224 L C 2.013 178.846 176.870 -0.061 0.000 1.094 224 L CA 1.663 56.470 54.840 -0.055 0.000 0.763 224 L CB -0.725 41.283 42.059 -0.084 0.000 0.908 224 L HN 0.518 nan 8.230 nan 0.000 0.437 225 N N -1.004 117.656 118.700 -0.067 0.000 2.353 225 N HA 0.032 4.771 4.740 -0.001 0.000 0.185 225 N C 1.339 176.808 175.510 -0.069 0.000 1.098 225 N CA 0.642 53.653 53.050 -0.066 0.000 0.872 225 N CB 0.651 39.099 38.487 -0.065 0.000 0.970 225 N HN 0.236 nan 8.380 nan 0.000 0.467 226 G N 0.208 108.966 108.800 -0.070 0.000 2.194 226 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.236 226 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.236 226 G C 0.966 175.837 174.900 -0.048 0.000 0.987 226 G CA 0.308 45.360 45.100 -0.081 0.000 0.635 226 G HN 0.332 nan 8.290 nan 0.000 0.520 227 S N -0.029 115.655 115.700 -0.026 0.000 2.370 227 S HA -0.092 4.378 4.470 -0.001 0.000 0.226 227 S C 1.093 175.746 174.600 0.088 0.000 1.033 227 S CA 1.608 59.806 58.200 -0.003 0.000 1.011 227 S CB -0.134 63.050 63.200 -0.027 0.000 0.852 227 S HN 0.807 nan 8.310 nan 0.000 0.457 228 H N 2.092 121.139 119.070 -0.039 0.000 2.680 228 H HA 0.429 4.984 4.556 -0.001 0.000 0.260 228 H C -3.156 172.149 175.328 -0.037 0.000 1.328 228 H CA -3.393 52.652 56.048 -0.005 0.000 1.269 228 H CB -0.025 29.729 29.762 -0.012 0.000 1.446 228 H HN 0.010 nan 8.280 nan 0.000 0.527 229 P HA -0.003 nan 4.420 nan 0.000 0.262 229 P C -0.575 176.645 177.300 -0.134 0.000 1.199 229 P CA 0.160 63.157 63.100 -0.173 0.000 0.763 229 P CB 0.635 32.063 31.700 -0.452 0.000 0.790 230 V N 0.677 120.551 119.914 -0.066 0.000 3.126 230 V HA 0.776 4.895 4.120 -0.001 0.000 0.314 230 V C 0.117 176.329 176.094 0.197 0.000 1.138 230 V CA -1.074 61.242 62.300 0.026 0.000 1.034 230 V CB 1.739 33.590 31.823 0.047 0.000 1.075 230 V HN 0.493 nan 8.190 nan 0.000 0.442 231 S N 0.752 116.542 115.700 0.151 0.000 2.624 231 S HA 0.355 4.824 4.470 -0.001 0.000 0.263 231 S C 0.675 175.287 174.600 0.020 0.000 1.287 231 S CA 0.194 58.479 58.200 0.142 0.000 0.990 231 S CB 0.544 63.776 63.200 0.053 0.000 0.950 231 S HN 1.054 nan 8.310 nan 0.000 0.561 232 F N 1.226 120.921 119.950 -0.426 0.000 2.134 232 F HA -0.049 4.477 4.527 -0.001 0.000 0.299 232 F C 1.871 177.443 175.800 -0.380 0.000 1.097 232 F CA 1.807 59.297 58.000 -0.851 0.000 1.264 232 F CB -0.662 37.891 39.000 -0.744 0.000 1.001 232 F HN 0.652 nan 8.300 nan 0.000 0.479 233 D N 0.170 120.411 120.400 -0.264 0.000 2.144 233 D HA -0.159 4.480 4.640 -0.001 0.000 0.199 233 D C 2.146 178.276 176.300 -0.283 0.000 0.984 233 D CA 0.997 54.824 54.000 -0.287 0.000 0.834 233 D CB -0.150 40.567 40.800 -0.140 0.000 0.955 233 D HN 0.265 nan 8.370 nan 0.000 0.465 234 K N 0.856 121.136 120.400 -0.201 0.000 2.103 234 K HA 0.050 4.369 4.320 -0.001 0.000 0.204 234 K C 2.083 178.592 176.600 -0.151 0.000 1.052 234 K CA 0.513 56.662 56.287 -0.230 0.000 0.945 234 K CB -0.273 32.160 32.500 -0.110 0.000 0.722 234 K HN 0.017 nan 8.250 nan 0.000 0.443 235 A N 0.859 123.678 122.820 -0.002 0.000 1.908 235 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 235 A C 2.575 180.183 177.584 0.041 0.000 1.181 235 A CA 1.717 53.857 52.037 0.171 0.000 0.627 235 A CB -0.946 18.176 19.000 0.203 0.000 0.818 235 A HN 0.367 nan 8.150 nan 0.000 0.445 236 C N -0.824 118.341 119.300 -0.225 0.000 2.450 236 C HA -0.024 4.435 4.460 -0.001 0.000 0.279 236 C C 2.598 177.490 174.990 -0.163 0.000 1.335 236 C CA 0.913 59.789 59.018 -0.238 0.000 1.749 236 C CB -1.210 26.266 27.740 -0.440 0.000 1.963 236 C HN 0.676 nan 8.230 nan 0.000 0.501 237 E N 0.319 120.378 120.200 -0.235 0.000 2.031 237 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 237 E C 1.825 178.340 176.600 -0.142 0.000 0.994 237 E CA 1.370 57.592 56.400 -0.296 0.000 0.800 237 E CB -0.286 29.169 29.700 -0.408 0.000 0.752 237 E HN 0.683 nan 8.360 nan 0.000 0.447 238 F N 1.143 121.141 119.950 0.080 0.000 2.095 238 F HA -0.265 4.261 4.527 -0.001 0.000 0.298 238 F C 2.590 178.639 175.800 0.414 0.000 1.104 238 F CA 0.802 58.937 58.000 0.226 0.000 1.232 238 F CB -0.425 38.547 39.000 -0.045 0.000 0.987 238 F HN 0.052 nan 8.300 nan 0.000 0.475 239 A N 0.626 123.709 122.820 0.438 0.000 1.903 239 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 239 A C 2.501 180.247 177.584 0.271 0.000 1.191 239 A CA 2.102 54.369 52.037 0.384 0.000 0.638 239 A CB -1.729 17.406 19.000 0.225 0.000 0.823 239 A HN 0.449 nan 8.150 nan 0.000 0.451 240 G N -1.314 107.543 108.800 0.096 0.000 2.476 240 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.218 240 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.218 240 G C 1.339 176.259 174.900 0.033 0.000 1.164 240 G CA 1.227 46.318 45.100 -0.015 0.000 0.768 240 G HN 0.428 nan 8.290 nan 0.000 0.560 241 F N 0.576 120.646 119.950 0.199 0.000 2.102 241 F HA -0.023 4.503 4.527 -0.001 0.000 0.298 241 F C 2.908 178.803 175.800 0.158 0.000 1.105 241 F CA 1.485 59.618 58.000 0.222 0.000 1.239 241 F CB -0.716 38.531 39.000 0.412 0.000 0.991 241 F HN 0.160 nan 8.300 nan 0.000 0.474 242 Q N -0.551 119.523 119.800 0.458 0.000 2.152 242 Q HA -0.237 4.102 4.340 -0.001 0.000 0.206 242 Q C 2.332 178.406 176.000 0.123 0.000 0.985 242 Q CA 2.031 57.999 55.803 0.275 0.000 0.863 242 Q CB -0.348 28.592 28.738 0.337 0.000 0.904 242 Q HN 0.467 nan 8.270 nan 0.000 0.422 243 C N -0.149 119.168 119.300 0.029 0.000 2.453 243 C HA -0.112 4.347 4.460 -0.001 0.000 0.277 243 C C 2.643 177.395 174.990 -0.397 0.000 1.262 243 C CA 0.938 59.733 59.018 -0.372 0.000 1.718 243 C CB -0.831 26.487 27.740 -0.704 0.000 2.031 243 C HN 0.616 nan 8.230 nan 0.000 0.480 244 Q N 1.078 120.741 119.800 -0.228 0.000 2.077 244 Q HA -0.160 4.179 4.340 -0.001 0.000 0.206 244 Q C 1.819 177.871 176.000 0.087 0.000 0.989 244 Q CA 1.968 57.861 55.803 0.150 0.000 0.853 244 Q CB -0.423 28.463 28.738 0.248 0.000 0.907 244 Q HN 0.674 nan 8.270 nan 0.000 0.418 245 I N -0.169 120.401 120.570 0.000 0.000 2.179 245 I HA -0.318 3.851 4.170 -0.001 0.000 0.242 245 I C 2.298 178.363 176.117 -0.087 0.000 1.088 245 I CA 1.673 62.929 61.300 -0.073 0.000 1.357 245 I CB -0.280 37.605 38.000 -0.191 0.000 1.051 245 I HN 0.353 nan 8.210 nan 0.000 0.409 246 Q N -0.606 119.074 119.800 -0.200 0.000 2.302 246 Q HA 0.028 4.367 4.340 -0.001 0.000 0.202 246 Q C 1.624 177.546 176.000 -0.130 0.000 0.936 246 Q CA 1.085 56.722 55.803 -0.276 0.000 0.886 246 Q CB 0.256 28.678 28.738 -0.526 0.000 0.986 246 Q HN 0.526 nan 8.270 nan 0.000 0.487 247 F N -0.734 119.310 119.950 0.157 0.000 2.752 247 F HA 0.347 4.874 4.527 -0.001 0.000 0.310 247 F C 1.192 177.138 175.800 0.242 0.000 1.097 247 F CA -0.136 57.982 58.000 0.195 0.000 1.238 247 F CB 1.048 40.099 39.000 0.084 0.000 1.061 247 F HN 0.079 nan 8.300 nan 0.000 0.591 248 G N 1.073 110.091 108.800 0.364 0.000 2.698 248 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.225 248 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.225 248 G C -2.903 172.249 174.900 0.421 0.000 1.345 248 G CA -1.498 43.786 45.100 0.307 0.000 0.871 248 G HN -0.080 nan 8.290 nan 0.000 0.540 249 P HA 0.138 nan 4.420 nan 0.000 0.264 249 P C 0.076 177.463 177.300 0.144 0.000 1.173 249 P CA 0.515 63.730 63.100 0.190 0.000 0.761 249 P CB 0.179 31.930 31.700 0.086 0.000 0.794 250 H N 3.057 121.973 119.070 -0.258 0.000 2.929 250 H HA 0.114 4.669 4.556 -0.001 0.000 0.317 250 H C 0.091 175.262 175.328 -0.262 0.000 1.031 250 H CA 0.552 56.346 56.048 -0.424 0.000 1.466 250 H CB -0.135 29.181 29.762 -0.744 0.000 1.482 250 H HN 0.200 nan 8.280 nan 0.000 0.561 251 N N 4.385 122.507 118.700 -0.964 0.000 2.443 251 N HA 0.026 4.765 4.740 -0.001 0.000 0.269 251 N C 0.368 175.258 175.510 -1.033 0.000 0.985 251 N CA -0.416 52.106 53.050 -0.880 0.000 0.921 251 N CB 1.016 39.024 38.487 -0.799 0.000 1.195 251 N HN 0.757 nan 8.380 nan 0.000 0.492 252 E N 1.817 121.619 120.200 -0.663 0.000 2.118 252 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 252 E C 0.642 176.999 176.600 -0.405 0.000 0.992 252 E CA 1.234 57.355 56.400 -0.465 0.000 0.804 252 E CB 0.319 29.877 29.700 -0.236 0.000 0.741 252 E HN 0.627 nan 8.360 nan 0.000 0.458 253 Q N 0.457 120.027 119.800 -0.384 0.000 2.245 253 Q HA 0.007 4.346 4.340 -0.001 0.000 0.201 253 Q C 1.738 177.517 176.000 -0.368 0.000 0.955 253 Q CA 0.957 56.578 55.803 -0.303 0.000 0.870 253 Q CB 0.053 28.648 28.738 -0.237 0.000 0.945 253 Q HN 0.288 nan 8.270 nan 0.000 0.461 254 K N -0.547 119.509 120.400 -0.574 0.000 2.190 254 K HA 0.071 4.391 4.320 -0.001 0.000 0.202 254 K C 0.261 176.358 176.600 -0.839 0.000 1.045 254 K CA 0.357 56.244 56.287 -0.667 0.000 0.976 254 K CB 0.194 32.187 32.500 -0.845 0.000 0.849 254 K HN 0.329 nan 8.250 nan 0.000 0.468 255 H N 2.328 120.863 119.070 -0.892 0.000 2.788 255 H HA 0.128 4.683 4.556 -0.001 0.000 0.254 255 H C -0.650 174.236 175.328 -0.736 0.000 1.541 255 H CA -0.711 54.719 56.048 -1.030 0.000 1.295 255 H CB 0.092 29.313 29.762 -0.901 0.000 1.592 255 H HN 0.104 nan 8.280 nan 0.000 0.545 256 K N 0.417 120.661 120.400 -0.260 0.000 2.306 256 K HA 0.748 5.067 4.320 -0.001 0.000 0.236 256 K C -0.251 176.523 176.600 0.289 0.000 1.013 256 K CA -1.300 54.959 56.287 -0.046 0.000 0.857 256 K CB 1.505 33.974 32.500 -0.051 0.000 1.214 256 K HN 0.247 nan 8.250 nan 0.000 0.449 257 A N 0.238 123.252 122.820 0.323 0.000 2.609 257 A HA 0.294 4.613 4.320 -0.001 0.000 0.232 257 A C 1.320 179.063 177.584 0.266 0.000 1.041 257 A CA 1.184 53.427 52.037 0.345 0.000 0.753 257 A CB -1.414 17.711 19.000 0.208 0.000 0.966 257 A HN 1.394 nan 8.150 nan 0.000 0.510 258 G N 0.808 109.744 108.800 0.228 0.000 2.225 258 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.254 258 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.254 258 G C 0.788 175.803 174.900 0.192 0.000 0.988 258 G CA 1.058 46.254 45.100 0.160 0.000 0.625 258 G HN 1.474 nan 8.290 nan 0.000 0.527 259 F N 1.205 121.241 119.950 0.144 0.000 2.084 259 F HA 0.365 4.891 4.527 -0.001 0.000 0.296 259 F C 1.518 177.360 175.800 0.070 0.000 1.111 259 F CA 0.999 59.067 58.000 0.113 0.000 1.224 259 F CB -0.203 38.903 39.000 0.177 0.000 0.991 259 F HN 0.159 nan 8.300 nan 0.000 0.471 260 L N 1.616 122.866 121.223 0.046 0.000 2.453 260 L HA 0.019 4.359 4.340 -0.001 0.000 0.272 260 L C -0.010 176.799 176.870 -0.102 0.000 1.182 260 L CA 0.017 54.748 54.840 -0.181 0.000 0.858 260 L CB 0.076 41.957 42.059 -0.296 0.000 1.120 260 L HN 0.115 nan 8.230 nan 0.000 0.474 261 D N 4.135 124.525 120.400 -0.016 0.000 2.479 261 D HA 0.123 4.763 4.640 -0.001 0.000 0.218 261 D C 1.160 177.581 176.300 0.202 0.000 1.131 261 D CA -0.229 53.825 54.000 0.090 0.000 0.916 261 D CB 0.923 41.800 40.800 0.127 0.000 1.022 261 D HN 0.464 nan 8.370 nan 0.000 0.515 262 L N 2.839 124.131 121.223 0.115 0.000 2.189 262 L HA -0.199 4.141 4.340 -0.001 0.000 0.214 262 L C 2.323 179.301 176.870 0.180 0.000 1.097 262 L CA 1.037 55.967 54.840 0.150 0.000 0.764 262 L CB -0.187 41.926 42.059 0.091 0.000 0.900 262 L HN 0.248 nan 8.230 nan 0.000 0.436 263 K N -0.299 120.182 120.400 0.134 0.000 2.283 263 K HA -0.126 4.194 4.320 -0.001 0.000 0.202 263 K C 0.828 177.472 176.600 0.073 0.000 1.048 263 K CA 0.940 57.281 56.287 0.089 0.000 0.948 263 K CB 0.038 32.572 32.500 0.056 0.000 0.742 263 K HN 0.331 nan 8.250 nan 0.000 0.458 264 D N -1.168 119.305 120.400 0.122 0.000 2.363 264 D HA 0.064 4.703 4.640 -0.001 0.000 0.214 264 D C 0.267 176.395 176.300 -0.286 0.000 1.093 264 D CA 0.374 54.342 54.000 -0.054 0.000 0.837 264 D CB 0.429 41.185 40.800 -0.073 0.000 0.948 264 D HN 0.129 nan 8.370 nan 0.000 0.507 265 F N -0.191 119.779 119.950 0.034 0.000 2.871 265 F HA 0.296 4.823 4.527 -0.001 0.000 0.344 265 F C 0.387 176.237 175.800 0.084 0.000 1.078 265 F CA -0.048 57.984 58.000 0.054 0.000 1.149 265 F CB 1.295 40.322 39.000 0.044 0.000 1.087 265 F HN -0.261 nan 8.300 nan 0.000 0.557 266 L N 0.252 121.608 121.223 0.223 0.000 2.409 266 L HA 0.522 4.861 4.340 -0.001 0.000 0.262 266 L C -2.640 174.323 176.870 0.154 0.000 0.992 266 L CA -2.154 52.819 54.840 0.223 0.000 0.817 266 L CB 2.380 44.599 42.059 0.266 0.000 1.350 266 L HN -0.331 nan 8.230 nan 0.000 0.411 267 P HA 0.130 nan 4.420 nan 0.000 0.269 267 P C -0.003 177.273 177.300 -0.041 0.000 1.209 267 P CA -0.269 62.828 63.100 -0.005 0.000 0.776 267 P CB 0.678 32.317 31.700 -0.102 0.000 0.876 268 K N 2.442 122.801 120.400 -0.068 0.000 2.023 268 K HA -0.310 4.009 4.320 -0.001 0.000 0.227 268 K C 1.765 178.319 176.600 -0.076 0.000 1.054 268 K CA 2.511 58.765 56.287 -0.055 0.000 0.977 268 K CB -0.574 31.886 32.500 -0.068 0.000 0.733 268 K HN 0.669 nan 8.250 nan 0.000 0.451 269 E N 0.271 120.351 120.200 -0.199 0.000 2.352 269 E HA -0.249 4.100 4.350 -0.001 0.000 0.203 269 E C 1.217 177.766 176.600 -0.085 0.000 1.024 269 E CA 1.611 57.870 56.400 -0.235 0.000 0.842 269 E CB -0.359 29.081 29.700 -0.433 0.000 0.753 269 E HN 0.643 nan 8.360 nan 0.000 0.508 270 Y N 0.260 120.606 120.300 0.076 0.000 2.444 270 Y HA 0.098 4.647 4.550 -0.001 0.000 0.249 270 Y C 2.386 178.376 175.900 0.151 0.000 1.134 270 Y CA -0.217 57.975 58.100 0.153 0.000 1.261 270 Y CB 0.736 39.396 38.460 0.334 0.000 1.143 270 Y HN 0.031 nan 8.280 nan 0.000 0.523 271 V N 0.277 120.321 119.914 0.217 0.000 2.231 271 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 271 V C 1.614 177.781 176.094 0.123 0.000 1.054 271 V CA 2.133 64.525 62.300 0.153 0.000 1.015 271 V CB -0.792 31.085 31.823 0.090 0.000 0.638 271 V HN 0.418 nan 8.190 nan 0.000 0.444 272 K N 0.351 120.801 120.400 0.083 0.000 2.836 272 K HA 0.116 4.435 4.320 -0.001 0.000 0.236 272 K C 1.135 177.752 176.600 0.027 0.000 1.015 272 K CA 0.258 56.573 56.287 0.048 0.000 1.194 272 K CB -0.034 32.481 32.500 0.024 0.000 1.002 272 K HN 0.477 nan 8.250 nan 0.000 0.479 273 Q N 1.124 120.956 119.800 0.054 0.000 2.282 273 Q HA 0.087 4.427 4.340 -0.001 0.000 0.206 273 Q C -0.397 175.642 176.000 0.065 0.000 0.878 273 Q CA 0.023 55.801 55.803 -0.041 0.000 0.944 273 Q CB 0.486 29.057 28.738 -0.279 0.000 1.100 273 Q HN 0.243 nan 8.270 nan 0.000 0.509 274 K N 0.438 120.898 120.400 0.099 0.000 3.419 274 K HA -0.161 4.159 4.320 -0.001 0.000 0.272 274 K C 0.535 177.218 176.600 0.140 0.000 0.973 274 K CA 0.846 57.187 56.287 0.090 0.000 0.749 274 K CB -2.030 30.502 32.500 0.053 0.000 1.403 274 K HN 0.471 nan 8.250 nan 0.000 0.456 275 G N -0.125 108.781 108.800 0.177 0.000 3.575 275 G HA2 0.016 3.975 3.960 -0.001 0.000 0.273 275 G HA3 0.016 3.975 3.960 -0.001 0.000 0.273 275 G C 0.984 175.842 174.900 -0.070 0.000 1.053 275 G CA 0.097 45.267 45.100 0.118 0.000 0.803 275 G HN 0.461 nan 8.290 nan 0.000 0.528 276 E N 0.606 120.745 120.200 -0.103 0.000 2.265 276 E HA -0.131 4.218 4.350 -0.001 0.000 0.196 276 E C 2.208 178.625 176.600 -0.306 0.000 0.996 276 E CA 0.525 56.739 56.400 -0.310 0.000 0.832 276 E CB 0.118 29.645 29.700 -0.288 0.000 0.756 276 E HN 0.148 nan 8.360 nan 0.000 0.491 277 R N 0.510 120.958 120.500 -0.086 0.000 2.075 277 R HA -0.024 4.315 4.340 -0.001 0.000 0.226 277 R C 2.134 178.422 176.300 -0.019 0.000 1.114 277 R CA 0.928 57.037 56.100 0.014 0.000 0.972 277 R CB -0.317 30.006 30.300 0.039 0.000 0.869 277 R HN 0.189 nan 8.270 nan 0.000 0.437 278 K N 0.341 120.694 120.400 -0.078 0.000 2.103 278 K HA 0.027 4.346 4.320 -0.001 0.000 0.204 278 K C 2.213 178.731 176.600 -0.137 0.000 1.052 278 K CA 0.933 57.147 56.287 -0.121 0.000 0.945 278 K CB -0.077 32.300 32.500 -0.205 0.000 0.722 278 K HN 0.117 nan 8.250 nan 0.000 0.443 279 I N 0.313 120.782 120.570 -0.168 0.000 2.202 279 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 279 I C 2.106 178.221 176.117 -0.004 0.000 1.091 279 I CA 1.463 62.676 61.300 -0.145 0.000 1.368 279 I CB -0.280 37.577 38.000 -0.238 0.000 1.058 279 I HN 0.085 nan 8.210 nan 0.000 0.410 280 F N 0.592 120.505 119.950 -0.060 0.000 2.216 280 F HA -0.283 4.244 4.527 -0.001 0.000 0.300 280 F C 2.779 178.437 175.800 -0.236 0.000 1.085 280 F CA 0.679 58.597 58.000 -0.138 0.000 1.326 280 F CB -0.123 38.802 39.000 -0.125 0.000 1.027 280 F HN 0.137 nan 8.300 nan 0.000 0.497 281 Q N 1.133 120.951 119.800 0.030 0.000 2.020 281 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 281 Q C 2.175 178.131 176.000 -0.074 0.000 0.982 281 Q CA 2.167 57.941 55.803 -0.048 0.000 0.838 281 Q CB -0.552 28.156 28.738 -0.051 0.000 0.899 281 Q HN 0.296 nan 8.270 nan 0.000 0.423 282 A N -0.727 122.046 122.820 -0.078 0.000 1.972 282 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 282 A C 2.056 179.597 177.584 -0.071 0.000 1.169 282 A CA 1.687 53.645 52.037 -0.132 0.000 0.635 282 A CB -0.984 17.900 19.000 -0.193 0.000 0.810 282 A HN 0.732 nan 8.150 nan 0.000 0.446 283 H N -0.824 118.189 119.070 -0.095 0.000 2.395 283 H HA -0.046 4.509 4.556 -0.001 0.000 0.299 283 H C 2.194 177.501 175.328 -0.035 0.000 1.070 283 H CA 1.415 57.452 56.048 -0.018 0.000 1.356 283 H CB 0.039 29.872 29.762 0.118 0.000 1.401 283 H HN 0.487 nan 8.280 nan 0.000 0.524 284 K N 0.317 120.640 120.400 -0.127 0.000 2.057 284 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 284 K C 1.641 178.202 176.600 -0.064 0.000 1.050 284 K CA 1.318 57.506 56.287 -0.164 0.000 0.935 284 K CB 0.149 32.519 32.500 -0.216 0.000 0.715 284 K HN 0.308 nan 8.250 nan 0.000 0.439 285 N N 0.433 119.093 118.700 -0.066 0.000 2.573 285 N HA -0.114 4.626 4.740 -0.001 0.000 0.187 285 N C 1.191 176.680 175.510 -0.036 0.000 1.107 285 N CA 0.665 53.681 53.050 -0.057 0.000 0.918 285 N CB -0.331 38.104 38.487 -0.086 0.000 0.966 285 N HN 0.265 nan 8.380 nan 0.000 0.448 286 C N 0.028 119.323 119.300 -0.009 0.000 2.522 286 C HA 0.193 4.652 4.460 -0.001 0.000 0.271 286 C C 1.879 176.909 174.990 0.067 0.000 1.425 286 C CA 0.251 59.295 59.018 0.043 0.000 1.751 286 C CB -1.444 26.364 27.740 0.114 0.000 1.775 286 C HN 0.603 nan 8.230 nan 0.000 0.557 287 G N 0.720 109.545 108.800 0.041 0.000 2.611 287 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.301 287 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.301 287 G C 0.294 175.228 174.900 0.056 0.000 1.233 287 G CA 0.906 46.027 45.100 0.036 0.000 0.993 287 G HN 0.404 nan 8.290 nan 0.000 0.553 288 Q N 0.091 119.921 119.800 0.051 0.000 2.204 288 Q HA 0.479 4.818 4.340 -0.001 0.000 0.209 288 Q C 1.295 177.337 176.000 0.070 0.000 0.861 288 Q CA -0.074 55.763 55.803 0.057 0.000 0.971 288 Q CB 0.223 28.983 28.738 0.036 0.000 1.095 288 Q HN 0.569 nan 8.270 nan 0.000 0.486 289 M N 1.347 120.999 119.600 0.086 0.000 2.255 289 M HA -0.060 4.419 4.480 -0.001 0.000 0.356 289 M C 0.120 176.474 176.300 0.090 0.000 1.338 289 M CA 0.222 55.579 55.300 0.095 0.000 0.962 289 M CB 0.442 33.124 32.600 0.136 0.000 1.877 289 M HN 0.334 nan 8.290 nan 0.000 0.463 290 S N 3.224 118.962 115.700 0.064 0.000 2.589 290 S HA 0.035 4.504 4.470 -0.001 0.000 0.265 290 S C 0.832 175.454 174.600 0.036 0.000 1.342 290 S CA 0.009 58.237 58.200 0.047 0.000 1.005 290 S CB 1.122 64.339 63.200 0.027 0.000 0.909 290 S HN 0.913 nan 8.310 nan 0.000 0.555 291 E N 0.326 120.534 120.200 0.013 0.000 2.058 291 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 291 E C 1.725 178.280 176.600 -0.074 0.000 0.997 291 E CA 1.407 57.787 56.400 -0.032 0.000 0.801 291 E CB -0.167 29.508 29.700 -0.042 0.000 0.746 291 E HN 0.717 nan 8.360 nan 0.000 0.450 292 I N 1.507 122.046 120.570 -0.052 0.000 2.118 292 I HA -0.289 3.880 4.170 -0.001 0.000 0.241 292 I C 2.555 178.639 176.117 -0.055 0.000 1.070 292 I CA 1.687 62.952 61.300 -0.059 0.000 1.327 292 I CB -1.282 36.700 38.000 -0.030 0.000 1.034 292 I HN 0.365 nan 8.210 nan 0.000 0.405 293 E N 0.727 120.915 120.200 -0.020 0.000 2.110 293 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 293 E C 2.271 178.862 176.600 -0.014 0.000 0.988 293 E CA 1.356 57.753 56.400 -0.004 0.000 0.804 293 E CB 0.078 29.797 29.700 0.031 0.000 0.745 293 E HN 0.463 nan 8.360 nan 0.000 0.458 294 A N 1.326 124.150 122.820 0.006 0.000 1.902 294 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 294 A C 2.005 179.494 177.584 -0.159 0.000 1.181 294 A CA 1.628 53.685 52.037 0.034 0.000 0.623 294 A CB -0.314 18.750 19.000 0.106 0.000 0.818 294 A HN 0.138 nan 8.150 nan 0.000 0.443 295 K N -0.446 119.819 120.400 -0.225 0.000 2.057 295 K HA -0.049 4.270 4.320 -0.001 0.000 0.206 295 K C 1.855 178.383 176.600 -0.121 0.000 1.050 295 K CA 1.350 57.447 56.287 -0.317 0.000 0.935 295 K CB -0.353 31.923 32.500 -0.374 0.000 0.715 295 K HN 0.320 nan 8.250 nan 0.000 0.439 296 V N 1.511 121.365 119.914 -0.101 0.000 2.343 296 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 296 V C 2.170 178.208 176.094 -0.093 0.000 1.051 296 V CA 1.673 63.936 62.300 -0.062 0.000 1.036 296 V CB -0.500 31.296 31.823 -0.045 0.000 0.654 296 V HN 0.273 nan 8.190 nan 0.000 0.451 297 R N -1.447 118.935 120.500 -0.196 0.000 2.115 297 R HA -0.118 4.221 4.340 -0.001 0.000 0.226 297 R C 2.296 178.317 176.300 -0.466 0.000 1.100 297 R CA 1.529 57.432 56.100 -0.329 0.000 0.980 297 R CB -0.412 29.634 30.300 -0.423 0.000 0.875 297 R HN 0.614 nan 8.270 nan 0.000 0.445 298 Y N 0.994 120.927 120.300 -0.612 0.000 2.145 298 Y HA -0.244 4.305 4.550 -0.001 0.000 0.286 298 Y C 2.111 178.037 175.900 0.043 0.000 1.145 298 Y CA 1.411 59.362 58.100 -0.249 0.000 1.148 298 Y CB 0.025 38.477 38.460 -0.012 0.000 0.981 298 Y HN -0.230 nan 8.280 nan 0.000 0.507 299 V N 0.536 120.597 119.914 0.245 0.000 2.307 299 V HA -0.306 3.813 4.120 -0.001 0.000 0.245 299 V C 2.161 178.261 176.094 0.010 0.000 1.045 299 V CA 2.232 64.625 62.300 0.156 0.000 1.024 299 V CB -0.613 31.272 31.823 0.103 0.000 0.651 299 V HN 0.311 nan 8.190 nan 0.000 0.449 300 K N -0.400 119.985 120.400 -0.024 0.000 2.097 300 K HA -0.175 4.145 4.320 -0.001 0.000 0.206 300 K C 2.107 178.682 176.600 -0.041 0.000 1.049 300 K CA 1.344 57.597 56.287 -0.056 0.000 0.933 300 K CB -0.357 32.113 32.500 -0.050 0.000 0.717 300 K HN 0.266 nan 8.250 nan 0.000 0.442 301 L N 1.147 122.367 121.223 -0.006 0.000 2.005 301 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 301 L C 2.221 179.190 176.870 0.166 0.000 1.072 301 L CA 1.889 56.750 54.840 0.034 0.000 0.744 301 L CB -0.868 41.164 42.059 -0.045 0.000 0.895 301 L HN 0.115 nan 8.230 nan 0.000 0.433 302 A N -0.304 122.681 122.820 0.274 0.000 1.892 302 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 302 A C 2.409 180.013 177.584 0.033 0.000 1.188 302 A CA 2.107 54.321 52.037 0.295 0.000 0.631 302 A CB -0.619 18.465 19.000 0.140 0.000 0.822 302 A HN 0.540 nan 8.150 nan 0.000 0.447 303 R N 0.052 120.335 120.500 -0.363 0.000 2.148 303 R HA -0.067 4.272 4.340 -0.001 0.000 0.223 303 R C 2.321 178.465 176.300 -0.260 0.000 1.088 303 R CA 1.339 56.982 56.100 -0.761 0.000 0.985 303 R CB -0.289 29.643 30.300 -0.613 0.000 0.880 303 R HN 0.715 nan 8.270 nan 0.000 0.451 304 S N 0.228 115.880 115.700 -0.080 0.000 2.527 304 S HA 0.067 4.536 4.470 -0.001 0.000 0.222 304 S C 0.874 175.514 174.600 0.066 0.000 0.985 304 S CA 0.004 58.201 58.200 -0.005 0.000 0.921 304 S CB -0.088 63.111 63.200 -0.002 0.000 0.772 304 S HN 0.085 nan 8.310 nan 0.000 0.529 305 L N 1.546 122.857 121.223 0.146 0.000 2.397 305 L HA 0.364 4.704 4.340 -0.001 0.000 0.271 305 L C 1.583 178.597 176.870 0.239 0.000 1.148 305 L CA -0.673 54.298 54.840 0.219 0.000 0.825 305 L CB 0.661 42.930 42.059 0.349 0.000 1.117 305 L HN 0.070 nan 8.230 nan 0.000 0.456 306 K N 1.019 121.536 120.400 0.195 0.000 2.209 306 K HA -0.135 4.184 4.320 -0.001 0.000 0.204 306 K C 1.639 178.384 176.600 0.243 0.000 1.048 306 K CA 1.804 58.197 56.287 0.177 0.000 0.940 306 K CB -0.112 32.470 32.500 0.136 0.000 0.729 306 K HN 0.817 nan 8.250 nan 0.000 0.451 307 T N -2.539 112.227 114.554 0.352 0.000 3.100 307 T HA 0.000 4.350 4.350 -0.001 0.000 0.253 307 T C 0.527 175.413 174.700 0.309 0.000 1.118 307 T CA -0.405 61.988 62.100 0.488 0.000 1.058 307 T CB -0.495 68.692 68.868 0.532 0.000 0.953 307 T HN 0.138 nan 8.240 nan 0.000 0.515 308 Y N 2.590 122.917 120.300 0.045 0.000 2.526 308 Y HA 0.392 4.941 4.550 -0.001 0.000 0.330 308 Y C 1.357 177.155 175.900 -0.171 0.000 1.156 308 Y CA 0.417 58.337 58.100 -0.300 0.000 1.419 308 Y CB -0.046 38.338 38.460 -0.126 0.000 1.250 308 Y HN 0.406 nan 8.280 nan 0.000 0.540 309 G N 3.727 111.945 108.800 -0.969 0.000 2.176 309 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.252 309 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.252 309 G C -0.945 173.774 174.900 -0.301 0.000 1.024 309 G CA 0.247 44.982 45.100 -0.608 0.000 0.755 309 G HN 0.751 nan 8.290 nan 0.000 0.507 310 V N 0.602 120.358 119.914 -0.264 0.000 2.444 310 V HA 0.562 4.681 4.120 -0.001 0.000 0.294 310 V C 0.614 176.492 176.094 -0.360 0.000 1.022 310 V CA -0.500 61.611 62.300 -0.315 0.000 0.850 310 V CB 1.910 33.455 31.823 -0.463 0.000 0.992 310 V HN 0.331 nan 8.190 nan 0.000 0.426 311 S N 5.390 120.926 115.700 -0.273 0.000 2.443 311 S HA 0.478 4.947 4.470 -0.001 0.000 0.284 311 S C -0.451 173.947 174.600 -0.338 0.000 1.206 311 S CA 0.029 58.088 58.200 -0.235 0.000 1.074 311 S CB -0.292 62.847 63.200 -0.102 0.000 0.963 311 S HN 0.445 nan 8.310 nan 0.000 0.501 312 F N 2.508 122.330 119.950 -0.213 0.000 2.425 312 F HA 0.633 5.159 4.527 -0.002 0.000 0.331 312 F C -0.105 175.468 175.800 -0.378 0.000 1.085 312 F CA -0.785 57.143 58.000 -0.121 0.000 1.028 312 F CB 1.089 40.063 39.000 -0.043 0.000 1.177 312 F HN 0.391 nan 8.300 nan 0.000 0.487 313 F N 2.507 122.584 119.950 0.212 0.000 2.556 313 F HA 0.449 4.975 4.527 -0.002 0.000 0.314 313 F C -0.818 175.056 175.800 0.123 0.000 1.106 313 F CA -1.019 57.040 58.000 0.099 0.000 0.911 313 F CB 1.651 40.655 39.000 0.006 0.000 1.190 313 F HN 0.094 nan 8.300 nan 0.000 0.448 314 L N 5.485 126.846 121.223 0.232 0.000 2.261 314 L HA 0.709 5.048 4.340 -0.001 0.000 0.289 314 L C -0.414 176.546 176.870 0.151 0.000 1.059 314 L CA -0.359 54.575 54.840 0.158 0.000 0.816 314 L CB 0.282 42.391 42.059 0.082 0.000 1.191 314 L HN 0.480 nan 8.230 nan 0.000 0.431 315 V N 2.397 122.402 119.914 0.152 0.000 3.182 315 V HA 0.740 4.859 4.120 -0.001 0.000 0.311 315 V C -0.674 175.479 176.094 0.097 0.000 1.221 315 V CA -1.039 61.330 62.300 0.116 0.000 1.060 315 V CB 1.958 33.852 31.823 0.120 0.000 1.164 315 V HN 0.680 nan 8.190 nan 0.000 0.466 316 K N 0.337 120.780 120.400 0.072 0.000 2.427 316 K HA 0.589 4.909 4.320 -0.001 0.000 0.252 316 K C -1.334 175.297 176.600 0.052 0.000 0.931 316 K CA -0.461 55.864 56.287 0.063 0.000 0.793 316 K CB 2.594 35.122 32.500 0.047 0.000 1.211 316 K HN 0.779 nan 8.250 nan 0.000 0.426 317 E N 2.027 122.270 120.200 0.073 0.000 2.151 317 E HA 0.153 4.502 4.350 -0.001 0.000 0.275 317 E C -0.959 175.681 176.600 0.066 0.000 0.936 317 E CA -0.915 55.529 56.400 0.074 0.000 0.777 317 E CB 1.648 31.433 29.700 0.142 0.000 1.108 317 E HN 0.130 nan 8.360 nan 0.000 0.401 318 K N 4.593 125.024 120.400 0.051 0.000 2.268 318 K HA 0.295 4.614 4.320 -0.001 0.000 0.276 318 K C -0.947 175.691 176.600 0.063 0.000 1.080 318 K CA 0.193 56.510 56.287 0.049 0.000 0.910 318 K CB 0.243 32.763 32.500 0.034 0.000 1.163 318 K HN 0.488 nan 8.250 nan 0.000 0.465 319 M N 2.176 121.816 119.600 0.067 0.000 2.792 319 M HA 0.453 4.932 4.480 -0.001 0.000 0.290 319 M C 0.218 176.552 176.300 0.056 0.000 1.155 319 M CA -1.157 54.187 55.300 0.073 0.000 0.781 319 M CB 1.099 33.752 32.600 0.089 0.000 1.741 319 M HN 0.391 nan 8.290 nan 0.000 0.473 320 K N -0.008 120.425 120.400 0.054 0.000 2.440 320 K HA 0.570 4.889 4.320 -0.001 0.000 0.252 320 K C 0.700 177.324 176.600 0.039 0.000 1.044 320 K CA 0.308 56.621 56.287 0.042 0.000 0.962 320 K CB 0.181 32.705 32.500 0.039 0.000 1.269 320 K HN 0.863 nan 8.250 nan 0.000 0.505 321 G N -0.212 108.607 108.800 0.032 0.000 2.320 321 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.242 321 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.242 321 G C -0.138 174.778 174.900 0.026 0.000 1.033 321 G CA 0.991 46.108 45.100 0.028 0.000 0.620 321 G HN 1.022 nan 8.290 nan 0.000 0.517 322 K N -1.579 118.838 120.400 0.028 0.000 2.755 322 K HA 0.492 4.812 4.320 -0.001 0.000 0.294 322 K C 0.225 176.841 176.600 0.027 0.000 1.060 322 K CA -0.123 56.180 56.287 0.025 0.000 0.845 322 K CB -0.224 32.291 32.500 0.025 0.000 1.539 322 K HN 0.269 nan 8.250 nan 0.000 0.379 323 N N -0.219 118.495 118.700 0.023 0.000 2.299 323 N HA 0.035 4.774 4.740 -0.001 0.000 0.187 323 N C -0.247 175.278 175.510 0.024 0.000 1.099 323 N CA -0.243 52.821 53.050 0.023 0.000 0.867 323 N CB 0.456 38.954 38.487 0.019 0.000 0.974 323 N HN 0.491 nan 8.380 nan 0.000 0.477 324 K N 0.577 120.991 120.400 0.025 0.000 2.202 324 K HA 0.219 4.538 4.320 -0.001 0.000 0.264 324 K C -0.865 175.754 176.600 0.032 0.000 1.010 324 K CA -0.588 55.715 56.287 0.026 0.000 0.940 324 K CB 0.494 33.008 32.500 0.024 0.000 0.983 324 K HN 0.009 nan 8.250 nan 0.000 0.475 325 L N 3.280 124.522 121.223 0.032 0.000 2.312 325 L HA 0.258 4.597 4.340 -0.001 0.000 0.281 325 L C -0.586 176.311 176.870 0.045 0.000 1.070 325 L CA -0.562 54.301 54.840 0.039 0.000 0.805 325 L CB 1.582 43.662 42.059 0.035 0.000 1.174 325 L HN 0.270 nan 8.230 nan 0.000 0.434 326 V N 4.602 124.549 119.914 0.057 0.000 2.368 326 V HA 0.274 4.393 4.120 -0.001 0.000 0.266 326 V C -2.051 174.087 176.094 0.073 0.000 1.045 326 V CA -1.637 60.700 62.300 0.063 0.000 0.899 326 V CB 0.930 32.797 31.823 0.073 0.000 1.006 326 V HN 0.613 nan 8.190 nan 0.000 0.470 327 P HA 0.244 nan 4.420 nan 0.000 0.263 327 P C -0.442 176.912 177.300 0.090 0.000 1.195 327 P CA 0.010 63.152 63.100 0.069 0.000 0.762 327 P CB 0.490 32.219 31.700 0.049 0.000 0.799 328 R N 3.180 123.752 120.500 0.120 0.000 2.795 328 R HA 0.579 4.918 4.340 -0.001 0.000 0.275 328 R C -1.341 175.070 176.300 0.184 0.000 0.981 328 R CA -0.875 55.320 56.100 0.158 0.000 0.917 328 R CB 1.014 31.444 30.300 0.217 0.000 1.202 328 R HN 0.348 nan 8.270 nan 0.000 0.469 329 L N 3.879 125.220 121.223 0.198 0.000 2.257 329 L HA 0.457 4.797 4.340 -0.001 0.000 0.290 329 L C -0.774 176.351 176.870 0.426 0.000 1.044 329 L CA -0.935 54.062 54.840 0.262 0.000 0.810 329 L CB 1.308 43.428 42.059 0.101 0.000 1.193 329 L HN 0.426 nan 8.230 nan 0.000 0.425 330 L N 3.910 125.416 121.223 0.472 0.000 2.272 330 L HA 0.674 5.013 4.340 -0.001 0.000 0.289 330 L C 0.176 177.256 176.870 0.352 0.000 1.032 330 L CA 0.072 55.165 54.840 0.423 0.000 0.810 330 L CB 1.379 43.648 42.059 0.350 0.000 1.205 330 L HN 0.473 nan 8.230 nan 0.000 0.422 331 G N 6.163 115.024 108.800 0.101 0.000 2.415 331 G HA2 0.639 4.598 3.960 -0.001 0.000 0.327 331 G HA3 0.639 4.598 3.960 -0.001 0.000 0.327 331 G C -1.123 173.692 174.900 -0.143 0.000 1.182 331 G CA -0.443 44.403 45.100 -0.423 0.000 0.924 331 G HN 0.420 nan 8.290 nan 0.000 0.470 332 I N 2.139 122.641 120.570 -0.115 0.000 2.418 332 I HA 0.418 4.587 4.170 -0.001 0.000 0.287 332 I C 0.515 176.670 176.117 0.064 0.000 1.008 332 I CA -0.651 60.669 61.300 0.034 0.000 1.104 332 I CB 1.159 39.217 38.000 0.097 0.000 1.264 332 I HN 0.614 nan 8.210 nan 0.000 0.438 333 T N 2.011 116.577 114.554 0.020 0.000 2.927 333 T HA 0.365 4.714 4.350 -0.001 0.000 0.286 333 T C 0.903 175.313 174.700 -0.483 0.000 1.040 333 T CA -0.743 61.270 62.100 -0.145 0.000 1.010 333 T CB 2.212 70.986 68.868 -0.158 0.000 1.177 333 T HN 0.606 nan 8.240 nan 0.000 0.546 334 K N 0.563 120.373 120.400 -0.983 0.000 2.574 334 K HA -0.060 4.259 4.320 -0.001 0.000 0.193 334 K C 0.807 177.127 176.600 -0.467 0.000 1.035 334 K CA 1.464 56.963 56.287 -1.313 0.000 0.982 334 K CB -0.257 31.660 32.500 -0.973 0.000 0.795 334 K HN 0.949 nan 8.250 nan 0.000 0.491 335 E N -0.823 119.215 120.200 -0.270 0.000 2.702 335 E HA 0.108 4.457 4.350 -0.001 0.000 0.225 335 E C 0.135 176.709 176.600 -0.044 0.000 0.942 335 E CA -0.263 56.067 56.400 -0.116 0.000 1.210 335 E CB -0.073 29.569 29.700 -0.098 0.000 1.143 335 E HN 0.329 nan 8.360 nan 0.000 0.544 336 C N -0.619 118.662 119.300 -0.031 0.000 3.312 336 C HA 0.765 5.224 4.460 -0.001 0.000 0.332 336 C C -1.380 173.656 174.990 0.076 0.000 1.340 336 C CA -0.655 58.383 59.018 0.034 0.000 1.265 336 C CB 1.458 29.204 27.740 0.011 0.000 1.563 336 C HN 0.025 nan 8.230 nan 0.000 0.471 337 V N 3.409 123.425 119.914 0.170 0.000 2.487 337 V HA 0.714 4.833 4.120 -0.001 0.000 0.298 337 V C 0.174 176.413 176.094 0.243 0.000 1.028 337 V CA -0.162 62.282 62.300 0.241 0.000 0.860 337 V CB 1.476 33.531 31.823 0.386 0.000 0.991 337 V HN 1.081 nan 8.190 nan 0.000 0.427 338 M N 3.739 123.426 119.600 0.146 0.000 2.662 338 M HA 0.745 5.224 4.480 -0.001 0.000 0.310 338 M C -0.796 175.579 176.300 0.124 0.000 1.204 338 M CA -0.861 54.471 55.300 0.052 0.000 0.891 338 M CB 2.546 35.163 32.600 0.028 0.000 1.732 338 M HN 0.302 nan 8.290 nan 0.000 0.467 339 R N 1.694 122.198 120.500 0.006 0.000 2.288 339 R HA 0.673 5.012 4.340 -0.001 0.000 0.326 339 R C -1.488 174.882 176.300 0.117 0.000 0.959 339 R CA -0.583 55.576 56.100 0.097 0.000 0.834 339 R CB 1.978 32.262 30.300 -0.027 0.000 1.157 339 R HN 0.641 nan 8.270 nan 0.000 0.470 340 V N 2.173 122.217 119.914 0.216 0.000 2.547 340 V HA 0.112 4.231 4.120 -0.001 0.000 0.299 340 V C 0.244 176.406 176.094 0.113 0.000 1.040 340 V CA -0.879 61.523 62.300 0.171 0.000 0.913 340 V CB 2.048 34.014 31.823 0.237 0.000 0.992 340 V HN 0.602 nan 8.190 nan 0.000 0.449 341 D N 2.995 123.439 120.400 0.073 0.000 2.382 341 D HA -0.020 4.619 4.640 -0.001 0.000 0.259 341 D C 1.141 177.466 176.300 0.041 0.000 1.224 341 D CA 0.141 54.177 54.000 0.059 0.000 0.894 341 D CB 1.210 42.039 40.800 0.048 0.000 1.127 341 D HN 0.671 nan 8.370 nan 0.000 0.487 342 E N 4.060 124.289 120.200 0.047 0.000 2.171 342 E HA -0.226 4.123 4.350 -0.001 0.000 0.197 342 E C 1.117 177.733 176.600 0.025 0.000 0.997 342 E CA 1.272 57.688 56.400 0.026 0.000 0.810 342 E CB 0.306 30.029 29.700 0.039 0.000 0.738 342 E HN 0.566 nan 8.360 nan 0.000 0.467 343 K N -0.884 119.542 120.400 0.044 0.000 2.218 343 K HA -0.016 4.303 4.320 -0.001 0.000 0.214 343 K C 2.171 178.821 176.600 0.083 0.000 1.033 343 K CA 1.081 57.408 56.287 0.067 0.000 0.949 343 K CB -0.226 32.304 32.500 0.050 0.000 0.993 343 K HN 0.096 nan 8.250 nan 0.000 0.464 344 T N -0.002 114.588 114.554 0.059 0.000 2.977 344 T HA -0.045 4.304 4.350 -0.001 0.000 0.271 344 T C 0.480 175.214 174.700 0.057 0.000 1.105 344 T CA 0.881 63.015 62.100 0.056 0.000 1.116 344 T CB -0.127 68.765 68.868 0.040 0.000 0.878 344 T HN 0.248 nan 8.240 nan 0.000 0.509 345 K N 0.134 120.562 120.400 0.047 0.000 3.281 345 K HA -0.113 4.206 4.320 -0.001 0.000 0.295 345 K C -0.399 176.228 176.600 0.046 0.000 1.233 345 K CA 0.801 57.104 56.287 0.026 0.000 0.866 345 K CB -1.709 30.810 32.500 0.032 0.000 1.265 345 K HN 0.594 nan 8.250 nan 0.000 0.482 346 E N 0.396 120.624 120.200 0.047 0.000 2.343 346 E HA 0.233 4.582 4.350 -0.001 0.000 0.269 346 E C 0.101 176.733 176.600 0.052 0.000 1.047 346 E CA -0.530 55.898 56.400 0.046 0.000 0.874 346 E CB 1.255 30.974 29.700 0.032 0.000 1.033 346 E HN -0.100 nan 8.360 nan 0.000 0.409 347 V N 4.973 124.916 119.914 0.048 0.000 2.405 347 V HA 0.045 4.164 4.120 -0.001 0.000 0.264 347 V C 1.594 177.679 176.094 -0.016 0.000 1.048 347 V CA 0.146 62.466 62.300 0.034 0.000 0.966 347 V CB 0.076 31.916 31.823 0.029 0.000 1.015 347 V HN 0.610 nan 8.190 nan 0.000 0.477 348 I N 2.915 123.471 120.570 -0.024 0.000 2.233 348 I HA -0.026 4.143 4.170 -0.001 0.000 0.243 348 I C 1.124 177.154 176.117 -0.146 0.000 1.093 348 I CA 1.138 62.406 61.300 -0.054 0.000 1.380 348 I CB 0.130 38.120 38.000 -0.018 0.000 1.067 348 I HN 0.642 nan 8.210 nan 0.000 0.413 349 Q N 0.647 120.293 119.800 -0.258 0.000 2.377 349 Q HA 0.353 4.692 4.340 -0.001 0.000 0.279 349 Q C -1.262 174.342 176.000 -0.659 0.000 1.049 349 Q CA -0.616 54.885 55.803 -0.504 0.000 0.825 349 Q CB 2.529 30.847 28.738 -0.699 0.000 1.401 349 Q HN 0.160 nan 8.270 nan 0.000 0.404 350 E N 3.333 123.120 120.200 -0.688 0.000 2.256 350 E HA 0.392 4.742 4.350 -0.001 0.000 0.268 350 E C -1.516 174.743 176.600 -0.569 0.000 0.877 350 E CA -0.593 55.500 56.400 -0.512 0.000 0.757 350 E CB 1.232 30.800 29.700 -0.219 0.000 1.183 350 E HN 0.484 nan 8.360 nan 0.000 0.418 351 W N 1.635 122.856 121.300 -0.132 0.000 2.719 351 W HA 0.402 5.061 4.660 -0.001 0.000 0.352 351 W C -0.018 176.419 176.519 -0.136 0.000 1.085 351 W CA -0.950 56.256 57.345 -0.231 0.000 1.187 351 W CB 1.985 31.248 29.460 -0.328 0.000 1.417 351 W HN 0.416 nan 8.180 nan 0.000 0.557 352 S N 1.322 117.057 115.700 0.058 0.000 2.480 352 S HA 0.286 4.755 4.470 -0.001 0.000 0.286 352 S C 1.207 175.853 174.600 0.076 0.000 1.180 352 S CA -0.592 57.629 58.200 0.034 0.000 1.075 352 S CB 0.624 63.815 63.200 -0.016 0.000 0.996 352 S HN 0.443 nan 8.310 nan 0.000 0.487 353 L N 3.691 124.961 121.223 0.079 0.000 2.189 353 L HA -0.125 4.214 4.340 -0.001 0.000 0.214 353 L C 2.689 179.610 176.870 0.086 0.000 1.097 353 L CA 1.709 56.602 54.840 0.088 0.000 0.764 353 L CB -1.229 40.866 42.059 0.060 0.000 0.900 353 L HN 0.846 nan 8.230 nan 0.000 0.436 354 T N -4.316 110.273 114.554 0.059 0.000 3.051 354 T HA -0.067 4.282 4.350 -0.001 0.000 0.269 354 T C 1.437 176.172 174.700 0.060 0.000 1.127 354 T CA 0.789 62.924 62.100 0.058 0.000 1.107 354 T CB -0.274 68.619 68.868 0.041 0.000 0.898 354 T HN 0.303 nan 8.240 nan 0.000 0.517 355 N N 0.704 119.430 118.700 0.043 0.000 2.280 355 N HA 0.260 4.999 4.740 -0.001 0.000 0.192 355 N C 0.127 175.729 175.510 0.154 0.000 1.109 355 N CA 0.021 53.091 53.050 0.032 0.000 0.855 355 N CB 0.334 38.670 38.487 -0.253 0.000 0.974 355 N HN 0.499 nan 8.380 nan 0.000 0.482 356 I N 1.554 122.219 120.570 0.157 0.000 2.452 356 I HA 0.001 4.170 4.170 -0.001 0.000 0.287 356 I C 1.607 177.784 176.117 0.101 0.000 1.079 356 I CA 0.037 61.404 61.300 0.113 0.000 1.387 356 I CB 1.245 39.327 38.000 0.137 0.000 1.404 356 I HN -0.058 nan 8.210 nan 0.000 0.522 357 K N 7.584 128.000 120.400 0.026 0.000 2.099 357 K HA 0.108 4.428 4.320 -0.001 0.000 0.203 357 K C 0.443 176.996 176.600 -0.078 0.000 1.047 357 K CA 0.670 56.957 56.287 -0.001 0.000 0.963 357 K CB 0.485 32.982 32.500 -0.004 0.000 0.759 357 K HN 0.731 nan 8.250 nan 0.000 0.451 358 R N -1.566 118.852 120.500 -0.138 0.000 2.747 358 R HA 0.372 4.711 4.340 -0.001 0.000 0.272 358 R C -1.959 174.198 176.300 -0.238 0.000 1.032 358 R CA -1.141 54.752 56.100 -0.346 0.000 0.896 358 R CB 0.543 30.606 30.300 -0.395 0.000 1.253 358 R HN 0.146 nan 8.270 nan 0.000 0.461 359 W N -0.756 120.350 121.300 -0.322 0.000 3.372 359 W HA 0.815 5.474 4.660 -0.002 0.000 0.315 359 W C -1.954 174.301 176.519 -0.440 0.000 1.223 359 W CA -1.075 55.984 57.345 -0.476 0.000 1.202 359 W CB 1.386 30.594 29.460 -0.419 0.000 1.367 359 W HN 0.830 nan 8.180 nan 0.000 0.531 360 A N 2.282 124.870 122.820 -0.387 0.000 2.318 360 A HA 0.915 5.234 4.320 -0.001 0.000 0.317 360 A C -0.657 176.797 177.584 -0.216 0.000 1.159 360 A CA -0.524 51.339 52.037 -0.290 0.000 0.799 360 A CB 0.703 19.515 19.000 -0.315 0.000 1.194 360 A HN 1.443 nan 8.150 nan 0.000 0.479 361 A N 1.892 124.708 122.820 -0.007 0.000 2.306 361 A HA 0.922 5.241 4.320 -0.001 0.000 0.330 361 A C 0.264 177.872 177.584 0.040 0.000 1.146 361 A CA 0.179 52.287 52.037 0.118 0.000 0.827 361 A CB 0.711 19.830 19.000 0.199 0.000 1.178 361 A HN 2.379 nan 8.150 nan 0.000 0.490 362 S N 0.559 116.294 115.700 0.059 0.000 2.578 362 S HA 0.594 5.063 4.470 -0.001 0.000 0.272 362 S C -2.770 171.848 174.600 0.029 0.000 1.145 362 S CA -0.507 57.706 58.200 0.022 0.000 0.835 362 S CB 1.466 64.663 63.200 -0.006 0.000 1.104 362 S HN 0.431 nan 8.310 nan 0.000 0.458 363 P HA 0.088 nan 4.420 nan 0.000 0.239 363 P C 0.361 177.670 177.300 0.015 0.000 1.184 363 P CA 0.846 63.954 63.100 0.014 0.000 0.760 363 P CB 0.070 31.774 31.700 0.008 0.000 0.884 364 K N -0.703 119.707 120.400 0.015 0.000 2.585 364 K HA 0.102 4.421 4.320 -0.001 0.000 0.210 364 K C 0.147 176.758 176.600 0.019 0.000 1.504 364 K CA 0.129 56.425 56.287 0.014 0.000 1.029 364 K CB 0.974 33.478 32.500 0.007 0.000 1.332 364 K HN 0.104 nan 8.250 nan 0.000 0.569 365 S N -0.774 114.939 115.700 0.021 0.000 2.595 365 S HA 0.613 5.082 4.470 -0.001 0.000 0.281 365 S C -1.311 173.333 174.600 0.073 0.000 1.117 365 S CA -0.813 57.401 58.200 0.024 0.000 0.873 365 S CB 1.603 64.792 63.200 -0.019 0.000 1.108 365 S HN 0.113 nan 8.310 nan 0.000 0.477 366 F N 1.268 121.156 119.950 -0.103 0.000 2.539 366 F HA 0.663 5.189 4.527 -0.002 0.000 0.318 366 F C -0.799 174.920 175.800 -0.136 0.000 1.135 366 F CA 0.012 57.946 58.000 -0.110 0.000 0.915 366 F CB 2.009 40.933 39.000 -0.126 0.000 1.176 366 F HN 0.762 nan 8.300 nan 0.000 0.440 367 T N 6.786 120.891 114.554 -0.749 0.000 2.856 367 T HA 0.649 4.998 4.350 -0.001 0.000 0.283 367 T C -0.844 173.399 174.700 -0.762 0.000 1.008 367 T CA -0.632 61.107 62.100 -0.601 0.000 0.997 367 T CB 1.727 70.303 68.868 -0.487 0.000 0.992 367 T HN 0.480 nan 8.240 nan 0.000 0.454 368 L N 2.366 123.277 121.223 -0.520 0.000 2.362 368 L HA 0.527 4.866 4.340 -0.001 0.000 0.275 368 L C -0.744 175.687 176.870 -0.732 0.000 0.998 368 L CA -0.876 53.588 54.840 -0.627 0.000 0.820 368 L CB 1.830 43.512 42.059 -0.629 0.000 1.270 368 L HN 0.606 nan 8.230 nan 0.000 0.415 369 D N 2.982 122.979 120.400 -0.672 0.000 2.464 369 D HA 0.295 4.934 4.640 -0.001 0.000 0.243 369 D C -1.044 175.046 176.300 -0.351 0.000 1.104 369 D CA -0.316 53.475 54.000 -0.348 0.000 0.883 369 D CB 0.466 41.121 40.800 -0.241 0.000 1.050 369 D HN 0.088 nan 8.370 nan 0.000 0.524 370 F N 2.946 122.915 119.950 0.033 0.000 2.451 370 F HA 0.379 4.906 4.527 -0.001 0.000 0.356 370 F C 1.835 177.696 175.800 0.102 0.000 1.178 370 F CA -0.787 57.219 58.000 0.011 0.000 1.210 370 F CB 0.644 39.614 39.000 -0.051 0.000 1.504 370 F HN 0.415 nan 8.300 nan 0.000 0.598 371 G N 1.894 110.808 108.800 0.190 0.000 2.955 371 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.210 371 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.210 371 G C 0.476 175.485 174.900 0.181 0.000 1.364 371 G CA 0.901 46.095 45.100 0.157 0.000 0.788 371 G HN 0.527 nan 8.290 nan 0.000 0.715 372 D N -0.690 119.814 120.400 0.174 0.000 2.856 372 D HA 0.302 4.941 4.640 -0.001 0.000 0.242 372 D C 0.413 176.857 176.300 0.240 0.000 1.226 372 D CA -0.004 54.095 54.000 0.165 0.000 0.855 372 D CB 0.241 41.115 40.800 0.123 0.000 1.065 372 D HN 0.352 nan 8.370 nan 0.000 0.462 373 Y N 0.926 121.299 120.300 0.121 0.000 2.740 373 Y HA 0.167 4.716 4.550 -0.001 0.000 0.257 373 Y C 0.340 176.297 175.900 0.096 0.000 1.064 373 Y CA 0.242 58.410 58.100 0.113 0.000 1.351 373 Y CB 0.522 39.068 38.460 0.142 0.000 1.439 373 Y HN -0.006 nan 8.280 nan 0.000 0.488 374 Q N 0.151 120.084 119.800 0.221 0.000 2.528 374 Q HA 0.435 4.774 4.340 -0.001 0.000 0.289 374 Q C -1.761 174.315 176.000 0.127 0.000 1.091 374 Q CA -1.097 54.775 55.803 0.115 0.000 0.797 374 Q CB 2.215 31.065 28.738 0.186 0.000 1.466 374 Q HN 0.043 nan 8.270 nan 0.000 0.436 375 D N 0.112 120.556 120.400 0.073 0.000 2.283 375 D HA 0.539 5.178 4.640 -0.001 0.000 0.248 375 D C 0.186 176.502 176.300 0.027 0.000 1.072 375 D CA 1.287 55.305 54.000 0.030 0.000 0.929 375 D CB 1.113 41.917 40.800 0.007 0.000 1.182 375 D HN 0.927 nan 8.370 nan 0.000 0.433 376 G N -0.395 108.352 108.800 -0.089 0.000 2.880 376 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.617 376 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.617 376 G C -0.714 174.148 174.900 -0.063 0.000 1.493 376 G CA -0.579 44.420 45.100 -0.169 0.000 0.916 376 G HN 0.285 nan 8.290 nan 0.000 0.553 377 Y N -1.002 119.360 120.300 0.104 0.000 2.707 377 Y HA 0.694 5.243 4.550 -0.001 0.000 0.409 377 Y C 0.591 176.628 175.900 0.229 0.000 1.343 377 Y CA -0.224 57.930 58.100 0.091 0.000 1.663 377 Y CB 0.199 38.643 38.460 -0.026 0.000 1.678 377 Y HN 0.857 nan 8.280 nan 0.000 0.687 378 Y N 0.037 120.464 120.300 0.212 0.000 2.325 378 Y HA 0.498 5.047 4.550 -0.001 0.000 0.336 378 Y C -1.349 174.601 175.900 0.084 0.000 1.130 378 Y CA -0.973 57.227 58.100 0.166 0.000 1.264 378 Y CB 0.804 39.355 38.460 0.153 0.000 1.128 378 Y HN 0.387 nan 8.280 nan 0.000 0.469 379 S N 4.457 120.025 115.700 -0.220 0.000 2.501 379 S HA 0.872 5.342 4.470 -0.001 0.000 0.301 379 S C -0.784 173.631 174.600 -0.309 0.000 1.096 379 S CA -0.525 57.529 58.200 -0.244 0.000 1.063 379 S CB 1.653 64.798 63.200 -0.092 0.000 1.042 379 S HN 0.775 nan 8.310 nan 0.000 0.494 380 V N 0.860 120.648 119.914 -0.210 0.000 3.049 380 V HA 0.603 4.722 4.120 -0.001 0.000 0.309 380 V C -0.922 175.156 176.094 -0.027 0.000 1.148 380 V CA -1.059 61.166 62.300 -0.125 0.000 0.990 380 V CB 1.798 33.547 31.823 -0.125 0.000 1.039 380 V HN 0.853 nan 8.190 nan 0.000 0.430 381 Q N 1.495 121.293 119.800 -0.002 0.000 2.294 381 Q HA 0.630 4.969 4.340 -0.001 0.000 0.257 381 Q C -0.580 175.438 176.000 0.030 0.000 0.955 381 Q CA 0.145 55.957 55.803 0.015 0.000 0.936 381 Q CB 1.186 29.934 28.738 0.017 0.000 1.188 381 Q HN 1.131 nan 8.270 nan 0.000 0.420 382 T N 0.988 115.560 114.554 0.031 0.000 2.957 382 T HA 0.192 4.541 4.350 -0.001 0.000 0.336 382 T C 0.187 174.902 174.700 0.026 0.000 1.462 382 T CA -0.060 62.060 62.100 0.033 0.000 1.073 382 T CB 1.374 70.255 68.868 0.022 0.000 1.319 382 T HN 0.627 nan 8.240 nan 0.000 0.485 383 T N 0.144 114.716 114.554 0.029 0.000 3.163 383 T HA 0.361 4.711 4.350 -0.001 0.000 0.252 383 T C 0.582 175.293 174.700 0.019 0.000 1.056 383 T CA 0.125 62.239 62.100 0.024 0.000 0.947 383 T CB -0.126 68.757 68.868 0.025 0.000 1.016 383 T HN 0.682 nan 8.240 nan 0.000 0.554 384 E N 0.238 120.442 120.200 0.007 0.000 2.624 384 E HA 0.302 4.651 4.350 -0.001 0.000 0.210 384 E C 1.936 178.449 176.600 -0.145 0.000 0.997 384 E CA -0.266 56.120 56.400 -0.023 0.000 0.999 384 E CB 0.229 29.971 29.700 0.069 0.000 1.040 384 E HN 0.544 nan 8.360 nan 0.000 0.469 385 G N 1.681 110.437 108.800 -0.073 0.000 2.503 385 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.221 385 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.221 385 G C 1.517 176.400 174.900 -0.028 0.000 1.131 385 G CA 1.118 46.208 45.100 -0.016 0.000 0.756 385 G HN 0.192 nan 8.290 nan 0.000 0.572 386 E N 0.283 120.468 120.200 -0.024 0.000 2.047 386 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 386 E C 2.653 179.199 176.600 -0.090 0.000 0.987 386 E CA 1.286 57.678 56.400 -0.013 0.000 0.799 386 E CB -0.261 29.439 29.700 0.001 0.000 0.752 386 E HN 0.406 nan 8.360 nan 0.000 0.449 387 Q N 0.076 119.801 119.800 -0.125 0.000 2.084 387 Q HA -0.062 4.278 4.340 -0.001 0.000 0.202 387 Q C 2.268 178.069 176.000 -0.331 0.000 0.978 387 Q CA 1.686 57.412 55.803 -0.127 0.000 0.844 387 Q CB -0.265 28.491 28.738 0.031 0.000 0.898 387 Q HN 0.415 nan 8.270 nan 0.000 0.426 388 I N 0.022 120.177 120.570 -0.692 0.000 2.226 388 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 388 I C 2.188 177.840 176.117 -0.775 0.000 1.100 388 I CA 0.986 61.632 61.300 -1.090 0.000 1.374 388 I CB -0.547 36.460 38.000 -1.655 0.000 1.057 388 I HN 0.170 nan 8.210 nan 0.000 0.413 389 A N 0.394 122.934 122.820 -0.465 0.000 1.877 389 A HA -0.295 4.024 4.320 -0.001 0.000 0.216 389 A C 2.358 179.803 177.584 -0.233 0.000 1.186 389 A CA 1.972 53.941 52.037 -0.112 0.000 0.620 389 A CB -0.789 18.376 19.000 0.275 0.000 0.822 389 A HN 0.520 nan 8.150 nan 0.000 0.443 390 Q N -1.030 118.673 119.800 -0.161 0.000 2.170 390 Q HA -0.147 4.192 4.340 -0.001 0.000 0.203 390 Q C 1.922 177.775 176.000 -0.245 0.000 0.976 390 Q CA 1.490 57.210 55.803 -0.138 0.000 0.858 390 Q CB -0.200 28.484 28.738 -0.090 0.000 0.907 390 Q HN 0.528 nan 8.270 nan 0.000 0.433 391 L N 0.407 121.438 121.223 -0.321 0.000 2.093 391 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 391 L C 1.933 178.476 176.870 -0.545 0.000 1.085 391 L CA 1.468 56.042 54.840 -0.443 0.000 0.755 391 L CB -0.157 41.698 42.059 -0.340 0.000 0.904 391 L HN 0.297 nan 8.230 nan 0.000 0.435 392 I N -1.048 119.247 120.570 -0.459 0.000 2.333 392 I HA -0.190 3.979 4.170 -0.001 0.000 0.246 392 I C 2.548 178.399 176.117 -0.444 0.000 1.106 392 I CA 0.896 61.929 61.300 -0.445 0.000 1.411 392 I CB -0.597 37.014 38.000 -0.649 0.000 1.082 392 I HN 0.287 nan 8.210 nan 0.000 0.420 393 A N 1.175 123.722 122.820 -0.455 0.000 1.908 393 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 393 A C 2.424 179.971 177.584 -0.061 0.000 1.181 393 A CA 2.074 54.023 52.037 -0.146 0.000 0.627 393 A CB -1.471 17.572 19.000 0.072 0.000 0.818 393 A HN 0.456 nan 8.150 nan 0.000 0.445 394 G N -1.683 107.034 108.800 -0.139 0.000 2.421 394 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.216 394 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.216 394 G C 1.559 176.467 174.900 0.014 0.000 1.171 394 G CA 1.118 46.159 45.100 -0.099 0.000 0.775 394 G HN 0.642 nan 8.290 nan 0.000 0.543 395 Y N 0.320 120.580 120.300 -0.067 0.000 2.181 395 Y HA -0.073 4.476 4.550 -0.001 0.000 0.288 395 Y C 2.856 178.736 175.900 -0.033 0.000 1.146 395 Y CA 0.353 58.420 58.100 -0.054 0.000 1.164 395 Y CB -0.082 38.334 38.460 -0.074 0.000 0.982 395 Y HN 0.119 nan 8.280 nan 0.000 0.515 396 I N -0.018 120.629 120.570 0.129 0.000 2.286 396 I HA -0.303 3.866 4.170 -0.001 0.000 0.248 396 I C 1.598 177.774 176.117 0.098 0.000 1.115 396 I CA 1.173 62.533 61.300 0.099 0.000 1.392 396 I CB -0.377 37.684 38.000 0.102 0.000 1.065 396 I HN 0.242 nan 8.210 nan 0.000 0.418 397 D N 0.844 121.300 120.400 0.093 0.000 2.218 397 D HA -0.111 4.528 4.640 -0.001 0.000 0.204 397 D C 2.165 178.504 176.300 0.065 0.000 0.976 397 D CA 1.216 55.263 54.000 0.078 0.000 0.853 397 D CB 0.008 40.848 40.800 0.067 0.000 0.939 397 D HN 0.388 nan 8.370 nan 0.000 0.481 398 I N 0.287 120.902 120.570 0.074 0.000 2.584 398 I HA -0.114 4.055 4.170 -0.001 0.000 0.255 398 I C 2.257 178.400 176.117 0.043 0.000 1.145 398 I CA 0.282 61.618 61.300 0.059 0.000 1.462 398 I CB 0.053 38.096 38.000 0.073 0.000 1.102 398 I HN -0.068 nan 8.210 nan 0.000 0.433 399 I N 0.320 120.918 120.570 0.046 0.000 2.099 399 I HA -0.235 3.934 4.170 -0.001 0.000 0.239 399 I C 1.653 177.789 176.117 0.032 0.000 1.066 399 I CA 0.806 62.126 61.300 0.032 0.000 1.324 399 I CB -0.300 37.721 38.000 0.035 0.000 1.037 399 I HN 0.147 nan 8.210 nan 0.000 0.401 400 L N 0.000 121.247 121.223 0.040 0.000 2.949 400 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 400 L CA 0.000 54.861 54.840 0.035 0.000 0.813 400 L CB 0.000 42.084 42.059 0.041 0.000 0.961 400 L HN 0.000 nan 8.230 nan 0.000 0.502