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 1w01_1_B DATA FIRST_RESID 202 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVEDP FGQPPIHGRE DATA SEQUENCE QIAAFFRQGL GGGKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE ILVMRFDEHG RIQTMQAYWS EVNLSVR 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 202 N HA 0.000 nan 4.740 nan 0.000 0.220 202 N C 0.000 175.467 175.510 -0.072 0.000 1.280 202 N CA 0.000 52.994 53.050 -0.093 0.000 0.885 202 N CB 0.000 38.452 38.487 -0.059 0.000 1.341 203 L N 2.525 123.714 121.223 -0.058 0.000 2.456 203 L HA 0.436 4.776 4.340 -0.001 0.000 0.277 203 L C -1.547 175.305 176.870 -0.030 0.000 1.124 203 L CA -1.548 53.276 54.840 -0.026 0.000 0.880 203 L CB 0.134 42.186 42.059 -0.011 0.000 1.192 203 L HN 0.454 nan 8.230 nan 0.000 0.463 204 P HA 0.028 nan 4.420 nan 0.000 0.264 204 P C -0.419 176.838 177.300 -0.072 0.000 1.179 204 P CA -0.139 62.902 63.100 -0.098 0.000 0.763 204 P CB 0.053 31.618 31.700 -0.224 0.000 0.806 205 T N -1.282 113.236 114.554 -0.061 0.000 2.788 205 T HA 0.405 4.755 4.350 -0.001 0.000 0.280 205 T C 1.565 176.240 174.700 -0.042 0.000 0.984 205 T CA -0.099 61.991 62.100 -0.016 0.000 0.972 205 T CB 0.556 69.422 68.868 -0.004 0.000 1.039 205 T HN 0.402 nan 8.240 nan 0.000 0.530 206 A N 0.536 123.356 122.820 0.001 0.000 1.892 206 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 206 A C 2.451 179.990 177.584 -0.076 0.000 1.188 206 A CA 1.888 53.887 52.037 -0.064 0.000 0.631 206 A CB -1.168 17.766 19.000 -0.109 0.000 0.822 206 A HN 0.934 nan 8.150 nan 0.000 0.447 207 Q N -0.576 119.195 119.800 -0.047 0.000 2.124 207 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 207 Q C 1.874 177.826 176.000 -0.079 0.000 0.977 207 Q CA 1.541 57.313 55.803 -0.052 0.000 0.850 207 Q CB -0.260 28.460 28.738 -0.029 0.000 0.901 207 Q HN 0.796 nan 8.270 nan 0.000 0.429 208 E N 0.370 120.510 120.200 -0.100 0.000 2.107 208 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 208 E C 2.135 178.597 176.600 -0.230 0.000 0.982 208 E CA 0.966 57.282 56.400 -0.140 0.000 0.809 208 E CB 0.064 29.681 29.700 -0.139 0.000 0.756 208 E HN 0.099 nan 8.360 nan 0.000 0.459 209 V N 1.788 121.540 119.914 -0.269 0.000 2.343 209 V HA -0.297 3.823 4.120 -0.001 0.000 0.247 209 V C 2.260 178.222 176.094 -0.219 0.000 1.051 209 V CA 1.872 63.940 62.300 -0.386 0.000 1.036 209 V CB -0.547 31.113 31.823 -0.270 0.000 0.654 209 V HN 0.273 nan 8.190 nan 0.000 0.451 210 Q N 0.046 119.770 119.800 -0.126 0.000 2.135 210 Q HA -0.153 4.186 4.340 -0.001 0.000 0.204 210 Q C 2.383 178.348 176.000 -0.058 0.000 0.981 210 Q CA 1.730 57.492 55.803 -0.067 0.000 0.856 210 Q CB -0.561 28.147 28.738 -0.049 0.000 0.902 210 Q HN 0.723 nan 8.270 nan 0.000 0.425 211 G N 1.158 109.911 108.800 -0.079 0.000 2.434 211 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.214 211 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.214 211 G C 1.425 176.296 174.900 -0.049 0.000 1.202 211 G CA 0.507 45.573 45.100 -0.057 0.000 0.788 211 G HN 0.161 nan 8.290 nan 0.000 0.539 212 L N -0.105 121.056 121.223 -0.104 0.000 2.043 212 L HA -0.133 4.206 4.340 -0.001 0.000 0.212 212 L C 3.131 180.040 176.870 0.065 0.000 1.075 212 L CA 1.341 56.146 54.840 -0.059 0.000 0.752 212 L CB -0.290 41.613 42.059 -0.260 0.000 0.891 212 L HN 0.251 nan 8.230 nan 0.000 0.432 213 M N -1.267 118.361 119.600 0.046 0.000 2.254 213 M HA -0.130 4.350 4.480 -0.001 0.000 0.265 213 M C 2.450 178.802 176.300 0.087 0.000 1.066 213 M CA 1.549 56.910 55.300 0.102 0.000 1.123 213 M CB -0.412 32.234 32.600 0.077 0.000 1.388 213 M HN 0.311 nan 8.290 nan 0.000 0.425 214 A N 0.414 123.261 122.820 0.044 0.000 1.930 214 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 214 A C 2.151 179.759 177.584 0.039 0.000 1.175 214 A CA 1.604 53.660 52.037 0.032 0.000 0.627 214 A CB -0.653 18.355 19.000 0.013 0.000 0.815 214 A HN 0.473 nan 8.150 nan 0.000 0.443 215 R N -2.026 118.504 120.500 0.050 0.000 2.092 215 R HA -0.176 4.164 4.340 -0.001 0.000 0.231 215 R C 1.994 178.329 176.300 0.058 0.000 1.119 215 R CA 1.708 57.832 56.100 0.042 0.000 0.970 215 R CB -0.534 29.790 30.300 0.039 0.000 0.864 215 R HN 0.553 nan 8.270 nan 0.000 0.440 216 Y N 1.028 121.313 120.300 -0.025 0.000 2.114 216 Y HA -0.265 4.285 4.550 -0.000 0.000 0.282 216 Y C 1.930 177.788 175.900 -0.070 0.000 1.165 216 Y CA 1.796 59.874 58.100 -0.036 0.000 1.148 216 Y CB -0.055 38.388 38.460 -0.028 0.000 0.972 216 Y HN 0.062 nan 8.280 nan 0.000 0.504 217 I N 0.597 121.185 120.570 0.030 0.000 2.394 217 I HA -0.253 3.916 4.170 -0.001 0.000 0.251 217 I C 2.401 178.462 176.117 -0.093 0.000 1.136 217 I CA 1.672 62.912 61.300 -0.099 0.000 1.425 217 I CB -1.376 36.558 38.000 -0.110 0.000 1.079 217 I HN 0.445 nan 8.210 nan 0.000 0.425 218 E N 1.374 121.539 120.200 -0.058 0.000 2.058 218 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 218 E C 2.405 178.960 176.600 -0.076 0.000 0.997 218 E CA 1.211 57.582 56.400 -0.048 0.000 0.801 218 E CB -0.003 29.681 29.700 -0.028 0.000 0.746 218 E HN 0.438 nan 8.360 nan 0.000 0.450 219 L N 0.416 121.567 121.223 -0.119 0.000 2.046 219 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 219 L C 2.617 179.392 176.870 -0.158 0.000 1.077 219 L CA 0.713 55.466 54.840 -0.144 0.000 0.747 219 L CB -0.438 41.503 42.059 -0.197 0.000 0.896 219 L HN 0.112 nan 8.230 nan 0.000 0.432 220 V N 0.116 119.901 119.914 -0.215 0.000 2.407 220 V HA -0.315 3.805 4.120 -0.001 0.000 0.248 220 V C 2.174 178.231 176.094 -0.062 0.000 1.055 220 V CA 2.158 64.371 62.300 -0.145 0.000 1.049 220 V CB -0.470 31.264 31.823 -0.148 0.000 0.662 220 V HN 0.466 nan 8.190 nan 0.000 0.455 221 D N 0.244 120.611 120.400 -0.055 0.000 2.084 221 D HA -0.153 4.487 4.640 -0.001 0.000 0.196 221 D C 2.135 178.422 176.300 -0.022 0.000 0.985 221 D CA 1.813 55.800 54.000 -0.022 0.000 0.826 221 D CB -0.127 40.665 40.800 -0.014 0.000 0.978 221 D HN 0.330 nan 8.370 nan 0.000 0.456 222 V N -2.390 117.504 119.914 -0.033 0.000 2.407 222 V HA 0.133 4.253 4.120 -0.001 0.000 0.248 222 V C 1.763 177.841 176.094 -0.027 0.000 1.055 222 V CA 1.693 63.977 62.300 -0.027 0.000 1.049 222 V CB -0.858 30.946 31.823 -0.032 0.000 0.662 222 V HN 0.422 nan 8.190 nan 0.000 0.455 223 G N -0.020 108.757 108.800 -0.037 0.000 2.138 223 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.193 223 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.193 223 G C -0.045 174.832 174.900 -0.038 0.000 0.998 223 G CA 0.180 45.262 45.100 -0.030 0.000 0.668 223 G HN 0.641 nan 8.290 nan 0.000 0.516 224 D N 0.969 121.336 120.400 -0.056 0.000 2.545 224 D HA 0.273 4.913 4.640 -0.001 0.000 0.227 224 D C 2.002 178.255 176.300 -0.079 0.000 1.150 224 D CA -0.339 53.626 54.000 -0.058 0.000 1.046 224 D CB -0.431 40.333 40.800 -0.059 0.000 1.098 224 D HN 0.426 nan 8.370 nan 0.000 0.502 225 I N 1.248 121.783 120.570 -0.058 0.000 2.248 225 I HA -0.288 3.881 4.170 -0.001 0.000 0.248 225 I C 2.177 178.240 176.117 -0.090 0.000 1.107 225 I CA 0.943 62.203 61.300 -0.067 0.000 1.373 225 I CB 0.022 38.016 38.000 -0.010 0.000 1.055 225 I HN 0.260 nan 8.210 nan 0.000 0.418 226 E N 1.508 121.675 120.200 -0.056 0.000 2.107 226 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 226 E C 2.084 178.655 176.600 -0.049 0.000 0.982 226 E CA 1.521 57.895 56.400 -0.044 0.000 0.809 226 E CB -0.147 29.539 29.700 -0.023 0.000 0.756 226 E HN 0.397 nan 8.360 nan 0.000 0.459 227 A N 0.330 123.116 122.820 -0.057 0.000 2.015 227 A HA -0.047 4.273 4.320 -0.001 0.000 0.219 227 A C 2.251 179.798 177.584 -0.061 0.000 1.163 227 A CA 1.110 53.118 52.037 -0.047 0.000 0.646 227 A CB -0.536 18.434 19.000 -0.050 0.000 0.806 227 A HN 0.356 nan 8.150 nan 0.000 0.448 228 I N -0.607 119.885 120.570 -0.129 0.000 2.233 228 I HA -0.155 4.015 4.170 -0.001 0.000 0.243 228 I C 2.149 178.236 176.117 -0.049 0.000 1.093 228 I CA 0.910 62.102 61.300 -0.180 0.000 1.380 228 I CB -0.220 37.523 38.000 -0.429 0.000 1.067 228 I HN 0.122 nan 8.210 nan 0.000 0.413 229 V N 0.537 120.376 119.914 -0.126 0.000 2.759 229 V HA -0.217 3.902 4.120 -0.001 0.000 0.256 229 V C 2.390 178.541 176.094 0.096 0.000 1.080 229 V CA 1.324 63.602 62.300 -0.036 0.000 1.101 229 V CB -0.710 31.073 31.823 -0.065 0.000 0.698 229 V HN 0.458 nan 8.190 nan 0.000 0.477 230 Q N -0.664 119.170 119.800 0.057 0.000 2.224 230 Q HA -0.038 4.302 4.340 -0.001 0.000 0.203 230 Q C 2.149 178.203 176.000 0.089 0.000 0.970 230 Q CA 1.275 57.114 55.803 0.061 0.000 0.865 230 Q CB -0.209 28.547 28.738 0.029 0.000 0.922 230 Q HN 0.592 nan 8.270 nan 0.000 0.445 231 M N -0.643 119.023 119.600 0.110 0.000 2.394 231 M HA -0.067 4.413 4.480 -0.001 0.000 0.264 231 M C -0.107 176.184 176.300 -0.016 0.000 1.073 231 M CA 0.574 55.911 55.300 0.061 0.000 1.111 231 M CB 0.074 32.712 32.600 0.063 0.000 1.401 231 M HN -0.022 nan 8.290 nan 0.000 0.448 232 Y N 0.381 120.698 120.300 0.028 0.000 2.299 232 Y HA 0.442 4.991 4.550 -0.000 0.000 0.326 232 Y C 0.681 176.596 175.900 0.024 0.000 1.164 232 Y CA -1.260 56.850 58.100 0.017 0.000 1.234 232 Y CB 0.429 38.907 38.460 0.031 0.000 1.219 232 Y HN 0.029 nan 8.280 nan 0.000 0.497 233 A N 1.976 124.887 122.820 0.153 0.000 2.386 233 A HA 0.086 4.406 4.320 -0.001 0.000 0.246 233 A C 0.987 178.645 177.584 0.122 0.000 1.089 233 A CA -0.341 51.762 52.037 0.110 0.000 0.790 233 A CB 0.172 19.225 19.000 0.088 0.000 1.042 233 A HN 0.858 nan 8.150 nan 0.000 0.497 234 D N 0.296 120.747 120.400 0.084 0.000 2.123 234 D HA -0.137 4.503 4.640 -0.001 0.000 0.196 234 D C 0.795 177.143 176.300 0.080 0.000 0.992 234 D CA 1.943 55.986 54.000 0.073 0.000 0.833 234 D CB -0.034 40.795 40.800 0.049 0.000 0.954 234 D HN 0.749 nan 8.370 nan 0.000 0.455 235 D N -0.210 120.239 120.400 0.082 0.000 2.525 235 D HA 0.228 4.868 4.640 -0.001 0.000 0.229 235 D C 0.286 176.653 176.300 0.111 0.000 1.202 235 D CA -0.338 53.715 54.000 0.088 0.000 0.828 235 D CB -0.227 40.614 40.800 0.068 0.000 1.008 235 D HN -0.041 nan 8.370 nan 0.000 0.493 236 A N 0.849 123.745 122.820 0.127 0.000 2.429 236 A HA 0.478 4.797 4.320 -0.001 0.000 0.242 236 A C 0.687 178.346 177.584 0.126 0.000 1.088 236 A CA 0.079 52.208 52.037 0.152 0.000 0.784 236 A CB 0.149 19.316 19.000 0.278 0.000 1.038 236 A HN 0.394 nan 8.150 nan 0.000 0.501 237 T N -1.728 112.889 114.554 0.105 0.000 2.887 237 T HA 0.650 5.000 4.350 -0.001 0.000 0.288 237 T C -0.719 173.983 174.700 0.003 0.000 1.021 237 T CA -0.710 61.398 62.100 0.014 0.000 1.000 237 T CB 1.374 70.260 68.868 0.031 0.000 1.034 237 T HN 0.695 nan 8.240 nan 0.000 0.467 238 V N 1.905 121.746 119.914 -0.121 0.000 2.709 238 V HA 0.557 4.677 4.120 -0.001 0.000 0.308 238 V C -0.755 175.213 176.094 -0.210 0.000 1.062 238 V CA -0.797 61.427 62.300 -0.128 0.000 0.901 238 V CB 2.006 33.684 31.823 -0.242 0.000 1.003 238 V HN 1.040 nan 8.190 nan 0.000 0.425 239 E N 3.015 123.143 120.200 -0.119 0.000 2.373 239 E HA 0.427 4.777 4.350 -0.001 0.000 0.251 239 E C -1.671 174.890 176.600 -0.065 0.000 0.923 239 E CA -0.438 55.890 56.400 -0.119 0.000 0.798 239 E CB 1.882 31.581 29.700 -0.001 0.000 1.303 239 E HN 0.595 nan 8.360 nan 0.000 0.412 240 D N 3.912 124.240 120.400 -0.119 0.000 2.478 240 D HA 0.200 4.839 4.640 -0.001 0.000 0.240 240 D C -2.613 173.745 176.300 0.096 0.000 1.364 240 D CA -1.705 52.344 54.000 0.082 0.000 0.987 240 D CB 1.701 42.626 40.800 0.208 0.000 1.328 240 D HN 0.131 nan 8.370 nan 0.000 0.584 241 P HA 0.295 nan 4.420 nan 0.000 0.279 241 P C -0.092 177.014 177.300 -0.323 0.000 1.252 241 P CA -0.628 62.220 63.100 -0.419 0.000 0.811 241 P CB 0.766 31.741 31.700 -1.208 0.000 1.035 242 F N 1.208 120.866 119.950 -0.487 0.000 2.607 242 F HA 0.325 4.852 4.527 0.000 0.000 0.374 242 F C 1.474 177.048 175.800 -0.376 0.000 1.104 242 F CA 2.130 59.836 58.000 -0.490 0.000 1.296 242 F CB -0.068 38.394 39.000 -0.896 0.000 1.085 242 F HN 0.741 nan 8.300 nan 0.000 0.584 243 G N 3.328 111.489 108.800 -1.064 0.000 2.253 243 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.209 243 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.209 243 G C -0.068 174.556 174.900 -0.461 0.000 0.997 243 G CA 0.021 44.684 45.100 -0.728 0.000 0.640 243 G HN 0.768 nan 8.290 nan 0.000 0.496 244 Q N 1.170 120.729 119.800 -0.402 0.000 2.205 244 Q HA 0.649 4.989 4.340 -0.001 0.000 0.249 244 Q C -2.383 173.466 176.000 -0.252 0.000 0.948 244 Q CA -1.789 53.853 55.803 -0.269 0.000 0.895 244 Q CB 1.242 29.849 28.738 -0.219 0.000 1.249 244 Q HN 0.198 nan 8.270 nan 0.000 0.458 245 P HA 0.111 nan 4.420 nan 0.000 0.268 245 P C -2.485 174.698 177.300 -0.196 0.000 1.204 245 P CA -0.712 62.295 63.100 -0.155 0.000 0.768 245 P CB 0.110 31.750 31.700 -0.100 0.000 0.842 246 P HA 0.217 nan 4.420 nan 0.000 0.277 246 P C -0.554 176.449 177.300 -0.495 0.000 1.240 246 P CA -0.256 62.640 63.100 -0.340 0.000 0.798 246 P CB 0.803 32.313 31.700 -0.317 0.000 0.979 247 I N -0.210 120.068 120.570 -0.487 0.000 2.359 247 I HA 0.447 4.616 4.170 -0.001 0.000 0.294 247 I C -0.162 175.686 176.117 -0.447 0.000 0.987 247 I CA -0.754 60.305 61.300 -0.401 0.000 1.225 247 I CB 0.908 38.730 38.000 -0.297 0.000 1.366 247 I HN 0.278 nan 8.210 nan 0.000 0.466 248 H N 4.490 123.537 119.070 -0.038 0.000 2.457 248 H HA 0.616 5.171 4.556 -0.001 0.000 0.335 248 H C 0.425 175.753 175.328 -0.000 0.000 1.115 248 H CA -0.002 56.038 56.048 -0.013 0.000 1.219 248 H CB 1.837 31.595 29.762 -0.007 0.000 1.471 248 H HN 1.127 nan 8.280 nan 0.000 0.491 249 G N 2.071 110.943 108.800 0.121 0.000 2.879 249 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.686 249 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.686 249 G C 0.764 175.698 174.900 0.057 0.000 1.115 249 G CA -0.437 44.713 45.100 0.084 0.000 0.770 249 G HN 0.716 nan 8.290 nan 0.000 0.601 250 R N 0.491 121.026 120.500 0.059 0.000 2.133 250 R HA -0.188 4.151 4.340 -0.001 0.000 0.247 250 R C 2.406 178.736 176.300 0.050 0.000 1.151 250 R CA 2.167 58.298 56.100 0.050 0.000 0.971 250 R CB -0.164 30.170 30.300 0.057 0.000 0.866 250 R HN 0.827 nan 8.270 nan 0.000 0.447 251 E N 0.876 121.107 120.200 0.051 0.000 2.013 251 E HA -0.274 4.075 4.350 -0.001 0.000 0.202 251 E C 1.979 178.618 176.600 0.065 0.000 1.018 251 E CA 1.647 58.078 56.400 0.052 0.000 0.834 251 E CB -0.001 29.727 29.700 0.045 0.000 0.770 251 E HN 0.372 nan 8.360 nan 0.000 0.459 252 Q N -0.233 119.602 119.800 0.059 0.000 2.077 252 Q HA -0.225 4.115 4.340 -0.001 0.000 0.206 252 Q C 2.363 178.423 176.000 0.100 0.000 0.989 252 Q CA 1.694 57.535 55.803 0.063 0.000 0.853 252 Q CB -0.264 28.493 28.738 0.031 0.000 0.907 252 Q HN 0.343 nan 8.270 nan 0.000 0.418 253 I N 0.970 121.586 120.570 0.076 0.000 2.127 253 I HA -0.304 3.866 4.170 -0.001 0.000 0.241 253 I C 2.367 178.687 176.117 0.338 0.000 1.075 253 I CA 1.700 63.086 61.300 0.143 0.000 1.334 253 I CB -0.884 37.103 38.000 -0.020 0.000 1.040 253 I HN 0.156 nan 8.210 nan 0.000 0.405 254 A N 0.159 123.094 122.820 0.192 0.000 1.883 254 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 254 A C 2.525 180.227 177.584 0.196 0.000 1.186 254 A CA 2.184 54.329 52.037 0.179 0.000 0.624 254 A CB -1.244 17.807 19.000 0.085 0.000 0.822 254 A HN 0.434 nan 8.150 nan 0.000 0.444 255 A N -1.154 121.758 122.820 0.153 0.000 1.908 255 A HA -0.076 4.244 4.320 -0.001 0.000 0.218 255 A C 2.042 179.703 177.584 0.128 0.000 1.181 255 A CA 1.732 53.838 52.037 0.115 0.000 0.627 255 A CB -0.755 18.302 19.000 0.094 0.000 0.818 255 A HN 0.719 nan 8.150 nan 0.000 0.445 256 F N -0.117 119.845 119.950 0.021 0.000 2.046 256 F HA -0.187 4.340 4.527 -0.001 0.000 0.297 256 F C 1.897 177.637 175.800 -0.101 0.000 1.123 256 F CA 1.919 59.872 58.000 -0.078 0.000 1.199 256 F CB -0.638 38.248 39.000 -0.190 0.000 0.972 256 F HN 0.209 nan 8.300 nan 0.000 0.474 257 F N 0.195 120.085 119.950 -0.100 0.000 2.269 257 F HA -0.130 4.396 4.527 -0.001 0.000 0.301 257 F C 2.367 178.067 175.800 -0.166 0.000 1.082 257 F CA 1.049 58.938 58.000 -0.184 0.000 1.360 257 F CB -0.694 38.298 39.000 -0.013 0.000 1.041 257 F HN -0.140 nan 8.300 nan 0.000 0.512 258 R N 0.576 121.111 120.500 0.059 0.000 2.080 258 R HA -0.136 4.203 4.340 -0.001 0.000 0.236 258 R C 2.319 178.586 176.300 -0.055 0.000 1.137 258 R CA 1.338 57.446 56.100 0.014 0.000 0.943 258 R CB -0.848 29.467 30.300 0.025 0.000 0.846 258 R HN 0.243 nan 8.270 nan 0.000 0.431 259 Q N -0.751 118.979 119.800 -0.116 0.000 1.993 259 Q HA -0.047 4.292 4.340 -0.001 0.000 0.202 259 Q C 2.028 177.923 176.000 -0.175 0.000 0.984 259 Q CA 1.865 57.586 55.803 -0.138 0.000 0.837 259 Q CB -1.078 27.564 28.738 -0.159 0.000 0.902 259 Q HN 0.449 nan 8.270 nan 0.000 0.423 260 G N 1.595 110.202 108.800 -0.322 0.000 2.770 260 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.212 260 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.212 260 G C 1.578 176.396 174.900 -0.135 0.000 1.357 260 G CA 0.733 45.664 45.100 -0.282 0.000 0.837 260 G HN 0.256 nan 8.290 nan 0.000 0.610 261 L N 1.283 122.451 121.223 -0.092 0.000 2.079 261 L HA -0.043 4.297 4.340 -0.001 0.000 0.210 261 L C 3.163 180.028 176.870 -0.009 0.000 1.081 261 L CA 0.956 55.792 54.840 -0.007 0.000 0.752 261 L CB -1.177 40.925 42.059 0.071 0.000 0.896 261 L HN 0.422 nan 8.230 nan 0.000 0.433 262 G N 0.274 109.065 108.800 -0.014 0.000 2.777 262 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 262 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 262 G C 0.860 175.750 174.900 -0.016 0.000 1.295 262 G CA 0.671 45.765 45.100 -0.011 0.000 0.800 262 G HN 0.466 nan 8.290 nan 0.000 0.637 263 G N -0.489 108.296 108.800 -0.026 0.000 2.358 263 G HA2 0.602 4.562 3.960 -0.001 0.000 0.273 263 G HA3 0.602 4.562 3.960 -0.001 0.000 0.273 263 G C 0.231 175.120 174.900 -0.019 0.000 1.215 263 G CA 0.678 45.766 45.100 -0.021 0.000 0.910 263 G HN 1.577 nan 8.290 nan 0.000 0.467 264 G N 0.035 108.828 108.800 -0.011 0.000 3.187 264 G HA2 0.451 4.410 3.960 -0.001 0.000 0.682 264 G HA3 0.451 4.410 3.960 -0.001 0.000 0.682 264 G C -0.146 174.753 174.900 -0.001 0.000 1.266 264 G CA -0.074 45.024 45.100 -0.005 0.000 0.902 264 G HN 1.327 nan 8.290 nan 0.000 0.589 265 K N 2.139 122.541 120.400 0.002 0.000 2.449 265 K HA 0.628 4.948 4.320 -0.001 0.000 0.237 265 K C 1.001 177.606 176.600 0.007 0.000 1.265 265 K CA 0.411 56.700 56.287 0.003 0.000 1.193 265 K CB 0.137 32.639 32.500 0.004 0.000 1.515 265 K HN 1.609 nan 8.250 nan 0.000 0.259 266 V N 1.699 121.618 119.914 0.007 0.000 2.763 266 V HA 0.202 4.322 4.120 -0.001 0.000 0.306 266 V C 0.788 176.891 176.094 0.016 0.000 1.059 266 V CA -0.143 62.164 62.300 0.012 0.000 1.138 266 V CB 0.990 32.822 31.823 0.015 0.000 0.940 266 V HN 0.843 nan 8.190 nan 0.000 0.489 267 R N 2.329 122.842 120.500 0.022 0.000 2.686 267 R HA 0.784 5.123 4.340 -0.001 0.000 0.286 267 R C -1.062 175.269 176.300 0.051 0.000 0.969 267 R CA -0.365 55.752 56.100 0.027 0.000 0.898 267 R CB 1.976 32.288 30.300 0.021 0.000 1.183 267 R HN 0.865 nan 8.270 nan 0.000 0.456 268 A N 2.331 125.188 122.820 0.062 0.000 2.566 268 A HA 0.611 4.930 4.320 -0.001 0.000 0.297 268 A C -1.369 176.276 177.584 0.101 0.000 1.059 268 A CA -0.700 51.407 52.037 0.118 0.000 0.691 268 A CB 0.784 19.874 19.000 0.149 0.000 1.282 268 A HN 0.968 nan 8.150 nan 0.000 0.401 269 C N 0.723 120.113 119.300 0.149 0.000 3.086 269 C HA 0.804 5.264 4.460 -0.001 0.000 0.311 269 C C -0.482 174.610 174.990 0.170 0.000 1.260 269 C CA -1.036 58.050 59.018 0.114 0.000 1.426 269 C CB 0.035 27.820 27.740 0.075 0.000 1.826 269 C HN 0.947 nan 8.230 nan 0.000 0.474 270 L N 2.423 123.721 121.223 0.125 0.000 2.426 270 L HA 0.367 4.706 4.340 -0.001 0.000 0.271 270 L C 1.528 178.468 176.870 0.117 0.000 1.169 270 L CA 0.592 55.519 54.840 0.145 0.000 0.836 270 L CB 1.521 43.633 42.059 0.089 0.000 1.112 270 L HN 1.063 nan 8.230 nan 0.000 0.465 271 T N -1.968 112.659 114.554 0.122 0.000 3.085 271 T HA 0.445 4.795 4.350 -0.001 0.000 0.264 271 T C 0.349 175.082 174.700 0.055 0.000 1.019 271 T CA 0.043 62.187 62.100 0.073 0.000 0.910 271 T CB 0.519 69.421 68.868 0.056 0.000 1.059 271 T HN 0.764 nan 8.240 nan 0.000 0.542 272 G N 1.838 110.675 108.800 0.063 0.000 2.466 272 G HA2 0.568 4.528 3.960 -0.001 0.000 0.291 272 G HA3 0.568 4.528 3.960 -0.001 0.000 0.291 272 G C -3.256 171.670 174.900 0.044 0.000 1.460 272 G CA -1.091 44.035 45.100 0.044 0.000 0.791 272 G HN 0.041 nan 8.290 nan 0.000 0.505 273 P HA 0.365 nan 4.420 nan 0.000 0.272 273 P C -0.088 177.227 177.300 0.025 0.000 1.240 273 P CA -0.216 62.897 63.100 0.022 0.000 0.791 273 P CB 1.187 32.893 31.700 0.009 0.000 0.978 274 V N 2.833 122.758 119.914 0.019 0.000 2.488 274 V HA 0.175 4.295 4.120 -0.001 0.000 0.277 274 V C 0.931 177.024 176.094 -0.002 0.000 1.046 274 V CA -0.148 62.163 62.300 0.018 0.000 0.986 274 V CB 0.114 31.944 31.823 0.012 0.000 0.989 274 V HN 0.473 nan 8.190 nan 0.000 0.475 275 R N 3.303 123.802 120.500 -0.002 0.000 2.297 275 R HA 0.742 5.082 4.340 -0.001 0.000 0.308 275 R C -0.172 176.108 176.300 -0.034 0.000 1.029 275 R CA 0.063 56.149 56.100 -0.024 0.000 0.929 275 R CB 1.401 31.686 30.300 -0.024 0.000 1.046 275 R HN 0.911 nan 8.270 nan 0.000 0.461 276 A N 1.502 124.281 122.820 -0.067 0.000 2.422 276 A HA 0.587 4.907 4.320 -0.001 0.000 0.302 276 A C -0.403 177.089 177.584 -0.154 0.000 1.041 276 A CA -0.694 51.291 52.037 -0.086 0.000 0.708 276 A CB 1.296 20.242 19.000 -0.091 0.000 1.257 276 A HN 0.783 nan 8.150 nan 0.000 0.414 277 S N 0.935 116.559 115.700 -0.126 0.000 2.694 277 S HA 0.436 4.905 4.470 -0.001 0.000 0.278 277 S C 0.250 174.729 174.600 -0.201 0.000 1.152 277 S CA -0.388 57.711 58.200 -0.167 0.000 1.010 277 S CB 0.300 63.468 63.200 -0.055 0.000 1.104 277 S HN 0.683 nan 8.310 nan 0.000 0.547 278 H N 0.603 119.669 119.070 -0.005 0.000 2.549 278 H HA 0.260 4.815 4.556 -0.002 0.000 0.279 278 H C 0.257 175.582 175.328 -0.005 0.000 1.018 278 H CA 0.289 56.331 56.048 -0.010 0.000 1.175 278 H CB -0.514 29.242 29.762 -0.010 0.000 1.485 278 H HN 0.844 nan 8.280 nan 0.000 0.543 279 N N -1.090 117.666 118.700 0.094 0.000 2.541 279 N HA 0.209 4.949 4.740 -0.001 0.000 0.297 279 N C 0.621 176.169 175.510 0.064 0.000 1.503 279 N CA 0.057 53.148 53.050 0.069 0.000 0.919 279 N CB 0.989 39.510 38.487 0.058 0.000 1.305 279 N HN 0.046 nan 8.380 nan 0.000 0.501 280 G N 0.140 108.977 108.800 0.062 0.000 2.176 280 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.252 280 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.252 280 G C -0.141 174.869 174.900 0.183 0.000 1.024 280 G CA 0.157 45.316 45.100 0.100 0.000 0.755 280 G HN 0.508 nan 8.290 nan 0.000 0.507 281 C N -0.857 118.512 119.300 0.116 0.000 2.707 281 C HA 1.013 5.473 4.460 -0.001 0.000 0.313 281 C C 0.726 175.768 174.990 0.087 0.000 1.209 281 C CA 0.039 59.133 59.018 0.127 0.000 1.635 281 C CB 1.597 29.374 27.740 0.061 0.000 2.206 281 C HN 1.236 nan 8.230 nan 0.000 0.485 282 G N 0.091 108.958 108.800 0.110 0.000 2.692 282 G HA2 0.871 4.831 3.960 -0.001 0.000 0.291 282 G HA3 0.871 4.831 3.960 -0.001 0.000 0.291 282 G C -1.814 173.120 174.900 0.057 0.000 1.423 282 G CA -0.132 45.008 45.100 0.066 0.000 0.843 282 G HN 1.269 nan 8.290 nan 0.000 0.486 283 A N 0.488 123.330 122.820 0.036 0.000 2.486 283 A HA 0.917 5.237 4.320 -0.001 0.000 0.300 283 A C -0.454 177.165 177.584 0.059 0.000 1.048 283 A CA -0.473 51.590 52.037 0.042 0.000 0.696 283 A CB 1.654 20.654 19.000 0.001 0.000 1.278 283 A HN 1.847 nan 8.150 nan 0.000 0.405 284 M N 1.275 120.940 119.600 0.108 0.000 2.465 284 M HA 0.778 5.258 4.480 -0.001 0.000 0.284 284 M C -3.246 173.194 176.300 0.233 0.000 1.212 284 M CA -1.696 53.689 55.300 0.141 0.000 0.910 284 M CB 2.999 35.680 32.600 0.135 0.000 1.725 284 M HN 0.341 nan 8.290 nan 0.000 0.477 285 P HA 0.654 nan 4.420 nan 0.000 0.301 285 P C -1.850 175.627 177.300 0.294 0.000 1.337 285 P CA -0.223 62.986 63.100 0.181 0.000 0.889 285 P CB 1.166 32.912 31.700 0.077 0.000 1.050 286 F N 0.059 120.040 119.950 0.051 0.000 2.711 286 F HA 0.761 5.287 4.527 -0.001 0.000 0.313 286 F C -1.252 174.563 175.800 0.024 0.000 1.141 286 F CA -1.455 56.571 58.000 0.043 0.000 0.941 286 F CB 1.786 40.825 39.000 0.066 0.000 1.349 286 F HN 0.270 nan 8.300 nan 0.000 0.464 287 R N 1.646 122.192 120.500 0.077 0.000 2.670 287 R HA 0.837 5.177 4.340 -0.001 0.000 0.289 287 R C -2.286 174.051 176.300 0.062 0.000 0.965 287 R CA -0.748 55.321 56.100 -0.052 0.000 0.899 287 R CB 2.268 32.557 30.300 -0.018 0.000 1.173 287 R HN 0.735 nan 8.270 nan 0.000 0.456 288 V N 3.060 122.948 119.914 -0.044 0.000 2.555 288 V HA 0.404 4.524 4.120 -0.001 0.000 0.302 288 V C -0.577 175.492 176.094 -0.041 0.000 1.038 288 V CA -0.748 61.557 62.300 0.008 0.000 0.887 288 V CB 1.833 33.638 31.823 -0.030 0.000 0.991 288 V HN 0.831 nan 8.190 nan 0.000 0.434 289 E N 5.922 126.117 120.200 -0.009 0.000 2.199 289 E HA 0.741 5.090 4.350 -0.001 0.000 0.265 289 E C -0.609 175.988 176.600 -0.004 0.000 0.882 289 E CA -0.568 55.822 56.400 -0.015 0.000 0.759 289 E CB 2.259 31.959 29.700 -0.001 0.000 1.148 289 E HN 0.659 nan 8.360 nan 0.000 0.412 290 M N -0.238 119.363 119.600 0.001 0.000 3.604 290 M HA 0.396 4.875 4.480 -0.001 0.000 0.301 290 M C -1.939 174.396 176.300 0.058 0.000 1.414 290 M CA -0.807 54.508 55.300 0.026 0.000 0.860 290 M CB 0.691 33.307 32.600 0.027 0.000 1.797 290 M HN 0.172 nan 8.290 nan 0.000 0.489 291 V N 1.417 121.377 119.914 0.076 0.000 2.350 291 V HA 0.404 4.524 4.120 -0.001 0.000 0.276 291 V C -1.553 174.645 176.094 0.173 0.000 1.028 291 V CA 0.038 62.397 62.300 0.099 0.000 0.860 291 V CB 0.880 32.735 31.823 0.053 0.000 0.990 291 V HN 0.737 nan 8.190 nan 0.000 0.453 292 W N 5.343 126.631 121.300 -0.020 0.000 2.529 292 W HA 0.481 5.141 4.660 0.000 0.000 0.321 292 W C 0.845 177.360 176.519 -0.005 0.000 1.047 292 W CA -0.681 56.655 57.345 -0.015 0.000 1.216 292 W CB 1.042 30.493 29.460 -0.015 0.000 1.357 292 W HN 0.694 nan 8.180 nan 0.000 0.489 293 N N 3.834 122.346 118.700 -0.313 0.000 2.701 293 N HA -0.220 4.519 4.740 -0.001 0.000 0.252 293 N C 0.706 176.170 175.510 -0.078 0.000 1.002 293 N CA 2.164 55.041 53.050 -0.288 0.000 0.758 293 N CB -1.192 37.040 38.487 -0.424 0.000 0.937 293 N HN 1.116 nan 8.380 nan 0.000 0.538 294 G N -1.145 107.636 108.800 -0.032 0.000 2.182 294 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.248 294 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.248 294 G C -0.352 174.571 174.900 0.038 0.000 1.042 294 G CA 0.371 45.472 45.100 0.000 0.000 0.775 294 G HN 0.488 nan 8.290 nan 0.000 0.501 295 Q N -1.286 118.562 119.800 0.079 0.000 2.435 295 Q HA 0.360 4.700 4.340 -0.001 0.000 0.282 295 Q C -3.002 173.059 176.000 0.101 0.000 1.020 295 Q CA -1.628 54.228 55.803 0.089 0.000 0.820 295 Q CB 2.726 31.532 28.738 0.113 0.000 1.436 295 Q HN 0.118 nan 8.270 nan 0.000 0.395 296 P HA 0.247 nan 4.420 nan 0.000 0.276 296 P C -0.841 176.488 177.300 0.047 0.000 1.243 296 P CA 0.035 63.165 63.100 0.051 0.000 0.768 296 P CB 0.500 32.218 31.700 0.031 0.000 0.856 297 C N 3.053 122.375 119.300 0.037 0.000 3.080 297 C HA 0.890 5.350 4.460 -0.001 0.000 0.307 297 C C -0.105 174.849 174.990 -0.061 0.000 1.311 297 C CA -0.343 58.664 59.018 -0.018 0.000 1.533 297 C CB 1.899 29.618 27.740 -0.034 0.000 1.970 297 C HN 0.561 nan 8.230 nan 0.000 0.467 298 A N 1.287 124.043 122.820 -0.106 0.000 2.401 298 A HA 0.875 5.195 4.320 -0.001 0.000 0.310 298 A C -1.485 175.989 177.584 -0.183 0.000 1.075 298 A CA -0.389 51.580 52.037 -0.114 0.000 0.746 298 A CB 1.087 20.039 19.000 -0.079 0.000 1.277 298 A HN 0.940 nan 8.150 nan 0.000 0.425 299 L N 2.165 123.264 121.223 -0.207 0.000 2.372 299 L HA 0.404 4.743 4.340 -0.001 0.000 0.274 299 L C -1.398 175.312 176.870 -0.267 0.000 0.988 299 L CA -0.683 53.989 54.840 -0.280 0.000 0.833 299 L CB 1.571 43.377 42.059 -0.422 0.000 1.236 299 L HN 0.678 nan 8.230 nan 0.000 0.410 300 D N 4.599 124.877 120.400 -0.204 0.000 2.295 300 D HA 0.393 5.032 4.640 -0.001 0.000 0.248 300 D C -0.384 175.777 176.300 -0.232 0.000 1.154 300 D CA 0.112 53.992 54.000 -0.201 0.000 0.857 300 D CB 2.292 43.028 40.800 -0.108 0.000 1.117 300 D HN 0.152 nan 8.370 nan 0.000 0.468 301 V N 2.759 122.402 119.914 -0.451 0.000 3.074 301 V HA 0.553 4.672 4.120 -0.001 0.000 0.314 301 V C 0.123 176.030 176.094 -0.312 0.000 1.117 301 V CA -0.892 61.151 62.300 -0.428 0.000 1.014 301 V CB 2.653 33.979 31.823 -0.828 0.000 1.057 301 V HN 0.376 nan 8.190 nan 0.000 0.438 302 I N 2.632 123.217 120.570 0.024 0.000 2.478 302 I HA 0.402 4.571 4.170 -0.001 0.000 0.287 302 I C -1.506 174.810 176.117 0.330 0.000 1.042 302 I CA -0.504 60.891 61.300 0.159 0.000 1.067 302 I CB 1.966 40.016 38.000 0.083 0.000 1.233 302 I HN 0.337 nan 8.210 nan 0.000 0.431 303 L N 7.354 128.817 121.223 0.399 0.000 2.325 303 L HA 0.590 4.930 4.340 -0.001 0.000 0.278 303 L C -0.488 176.497 176.870 0.193 0.000 1.023 303 L CA -0.536 54.511 54.840 0.346 0.000 0.811 303 L CB 1.933 44.203 42.059 0.351 0.000 1.249 303 L HN 0.210 nan 8.230 nan 0.000 0.431 304 V N 4.733 124.741 119.914 0.157 0.000 2.487 304 V HA 0.583 4.703 4.120 -0.001 0.000 0.298 304 V C -0.150 175.954 176.094 0.018 0.000 1.028 304 V CA -0.507 61.842 62.300 0.081 0.000 0.860 304 V CB 1.671 33.547 31.823 0.089 0.000 0.991 304 V HN 0.712 nan 8.190 nan 0.000 0.427 305 M N 4.633 124.221 119.600 -0.020 0.000 2.518 305 M HA 0.631 5.110 4.480 -0.001 0.000 0.300 305 M C -0.689 175.547 176.300 -0.106 0.000 1.175 305 M CA -0.612 54.597 55.300 -0.151 0.000 0.890 305 M CB 3.100 35.512 32.600 -0.315 0.000 1.710 305 M HN 0.591 nan 8.290 nan 0.000 0.453 306 R N 1.963 122.325 120.500 -0.229 0.000 2.513 306 R HA 0.646 4.986 4.340 -0.001 0.000 0.301 306 R C -2.025 174.120 176.300 -0.259 0.000 0.968 306 R CA -0.332 55.716 56.100 -0.087 0.000 0.872 306 R CB 1.260 31.541 30.300 -0.033 0.000 1.177 306 R HN 0.515 nan 8.270 nan 0.000 0.444 307 F N 2.101 122.029 119.950 -0.037 0.000 2.440 307 F HA 0.264 4.790 4.527 -0.001 0.000 0.328 307 F C 0.754 176.548 175.800 -0.010 0.000 1.070 307 F CA -0.407 57.572 58.000 -0.035 0.000 1.011 307 F CB 1.049 40.024 39.000 -0.042 0.000 1.226 307 F HN 0.608 nan 8.300 nan 0.000 0.491 308 D N -0.065 120.436 120.400 0.167 0.000 2.529 308 D HA 0.085 4.725 4.640 -0.001 0.000 0.273 308 D C 0.837 177.188 176.300 0.086 0.000 1.197 308 D CA -0.474 53.594 54.000 0.113 0.000 1.070 308 D CB 0.130 40.999 40.800 0.116 0.000 1.134 308 D HN 0.573 nan 8.370 nan 0.000 0.590 309 E N -0.433 119.769 120.200 0.004 0.000 2.510 309 E HA -0.235 4.115 4.350 -0.001 0.000 0.202 309 E C 0.052 176.457 176.600 -0.326 0.000 1.072 309 E CA 1.113 57.416 56.400 -0.162 0.000 0.883 309 E CB -0.695 28.857 29.700 -0.247 0.000 0.818 309 E HN 0.649 nan 8.360 nan 0.000 0.548 310 H N -1.123 117.981 119.070 0.056 0.000 2.785 310 H HA 0.369 4.924 4.556 -0.000 0.000 0.268 310 H C 0.857 176.222 175.328 0.062 0.000 1.153 310 H CA 0.158 56.235 56.048 0.048 0.000 1.111 310 H CB 1.424 31.212 29.762 0.043 0.000 1.633 310 H HN 0.290 nan 8.280 nan 0.000 0.576 311 G N 1.317 110.219 108.800 0.169 0.000 2.137 311 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.237 311 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.237 311 G C 0.075 175.144 174.900 0.282 0.000 1.002 311 G CA -0.250 44.955 45.100 0.175 0.000 0.702 311 G HN 0.336 nan 8.290 nan 0.000 0.515 312 R N -0.661 119.986 120.500 0.246 0.000 2.540 312 R HA 0.634 4.974 4.340 -0.001 0.000 0.287 312 R C 0.692 176.987 176.300 -0.008 0.000 0.980 312 R CA -0.999 55.184 56.100 0.138 0.000 0.966 312 R CB 1.254 31.614 30.300 0.099 0.000 1.106 312 R HN 0.248 nan 8.270 nan 0.000 0.480 313 I N 2.768 123.161 120.570 -0.295 0.000 2.517 313 I HA -0.091 4.078 4.170 -0.001 0.000 0.285 313 I C 1.241 177.173 176.117 -0.309 0.000 1.106 313 I CA 0.285 61.180 61.300 -0.676 0.000 1.402 313 I CB 0.988 38.349 38.000 -1.066 0.000 1.399 313 I HN 0.607 nan 8.210 nan 0.000 0.535 314 Q N 4.599 124.253 119.800 -0.244 0.000 2.200 314 Q HA 0.024 4.364 4.340 -0.001 0.000 0.197 314 Q C 0.431 176.418 176.000 -0.022 0.000 0.953 314 Q CA 1.034 56.800 55.803 -0.062 0.000 0.851 314 Q CB 0.495 29.218 28.738 -0.026 0.000 0.938 314 Q HN 0.824 nan 8.270 nan 0.000 0.488 315 T N -1.732 112.773 114.554 -0.082 0.000 2.909 315 T HA 0.641 4.991 4.350 -0.001 0.000 0.299 315 T C -0.637 174.031 174.700 -0.054 0.000 1.073 315 T CA -0.860 61.231 62.100 -0.016 0.000 0.999 315 T CB 1.606 70.478 68.868 0.006 0.000 1.098 315 T HN 0.118 nan 8.240 nan 0.000 0.477 316 M N 2.333 121.954 119.600 0.034 0.000 2.324 316 M HA 0.427 4.907 4.480 -0.001 0.000 0.288 316 M C -2.095 174.251 176.300 0.077 0.000 1.097 316 M CA -0.319 55.007 55.300 0.044 0.000 0.928 316 M CB 2.162 34.857 32.600 0.158 0.000 1.648 316 M HN 0.971 nan 8.290 nan 0.000 0.460 317 Q N 2.874 122.724 119.800 0.083 0.000 2.304 317 Q HA 0.798 5.138 4.340 -0.001 0.000 0.270 317 Q C -1.118 174.959 176.000 0.128 0.000 1.035 317 Q CA -0.683 55.167 55.803 0.077 0.000 0.781 317 Q CB 2.520 31.262 28.738 0.008 0.000 1.261 317 Q HN 0.777 nan 8.270 nan 0.000 0.444 318 A N 2.653 125.543 122.820 0.117 0.000 2.287 318 A HA 0.634 4.954 4.320 -0.001 0.000 0.317 318 A C -1.571 176.096 177.584 0.138 0.000 1.220 318 A CA -0.427 51.777 52.037 0.278 0.000 0.835 318 A CB 0.388 19.663 19.000 0.457 0.000 1.180 318 A HN 0.629 nan 8.150 nan 0.000 0.500 319 Y N 3.689 124.116 120.300 0.212 0.000 2.341 319 Y HA 0.594 5.144 4.550 0.001 0.000 0.340 319 Y C 0.206 176.252 175.900 0.243 0.000 0.997 319 Y CA -0.094 58.083 58.100 0.129 0.000 1.149 319 Y CB 0.754 39.242 38.460 0.047 0.000 1.171 319 Y HN 0.765 nan 8.280 nan 0.000 0.494 320 W N 1.472 122.839 121.300 0.110 0.000 3.189 320 W HA 0.566 5.225 4.660 -0.001 0.000 0.314 320 W C -1.759 174.774 176.519 0.023 0.000 1.204 320 W CA -0.876 56.491 57.345 0.035 0.000 1.171 320 W CB 1.022 30.471 29.460 -0.018 0.000 1.394 320 W HN 0.529 nan 8.180 nan 0.000 0.568 321 S N -0.229 115.633 115.700 0.269 0.000 2.790 321 S HA 0.371 4.840 4.470 -0.001 0.000 0.292 321 S C 0.288 175.010 174.600 0.204 0.000 1.197 321 S CA 0.144 58.401 58.200 0.095 0.000 0.851 321 S CB 1.139 64.342 63.200 0.005 0.000 1.217 321 S HN 0.437 nan 8.310 nan 0.000 0.526 322 E N 0.775 121.036 120.200 0.102 0.000 2.204 322 E HA -0.064 4.285 4.350 -0.001 0.000 0.194 322 E C 1.775 178.368 176.600 -0.012 0.000 0.989 322 E CA 1.423 57.839 56.400 0.026 0.000 0.824 322 E CB -0.645 29.081 29.700 0.044 0.000 0.756 322 E HN 0.581 nan 8.360 nan 0.000 0.477 323 V N -0.982 118.944 119.914 0.019 0.000 3.078 323 V HA -0.143 3.977 4.120 -0.001 0.000 0.265 323 V C 0.873 176.966 176.094 -0.002 0.000 1.122 323 V CA 1.715 64.019 62.300 0.007 0.000 1.141 323 V CB -0.689 31.145 31.823 0.018 0.000 0.735 323 V HN 0.130 nan 8.190 nan 0.000 0.498 324 N N -0.100 118.607 118.700 0.013 0.000 2.230 324 N HA 0.328 5.067 4.740 -0.001 0.000 0.202 324 N C -0.181 175.278 175.510 -0.086 0.000 1.119 324 N CA -0.281 52.764 53.050 -0.009 0.000 0.851 324 N CB 0.472 38.992 38.487 0.056 0.000 0.990 324 N HN 0.344 nan 8.380 nan 0.000 0.497 325 L N 0.511 121.652 121.223 -0.137 0.000 2.292 325 L HA 0.394 4.734 4.340 -0.001 0.000 0.284 325 L C -0.095 176.665 176.870 -0.184 0.000 1.065 325 L CA 0.039 54.725 54.840 -0.256 0.000 0.806 325 L CB 1.424 43.208 42.059 -0.459 0.000 1.175 325 L HN -0.177 nan 8.230 nan 0.000 0.431 326 S N 2.541 118.142 115.700 -0.165 0.000 2.542 326 S HA 0.710 5.180 4.470 -0.001 0.000 0.293 326 S C -1.066 173.485 174.600 -0.082 0.000 1.089 326 S CA -0.639 57.502 58.200 -0.100 0.000 0.961 326 S CB 1.549 64.704 63.200 -0.074 0.000 1.062 326 S HN 0.271 nan 8.310 nan 0.000 0.483 327 V N 4.814 124.703 119.914 -0.043 0.000 2.461 327 V HA 0.765 4.885 4.120 -0.001 0.000 0.275 327 V C 0.986 177.074 176.094 -0.009 0.000 1.047 327 V CA 0.657 62.949 62.300 -0.014 0.000 0.955 327 V CB -0.047 31.781 31.823 0.009 0.000 0.988 327 V HN 1.419 nan 8.190 nan 0.000 0.471 328 R N 0.000 120.499 120.500 -0.002 0.000 2.786 328 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 328 R CA 0.000 56.100 56.100 0.000 0.000 0.921 328 R CB 0.000 30.303 30.300 0.005 0.000 0.687 328 R HN 0.000 nan 8.270 nan 0.000 0.535