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 1ogx_1_B DATA FIRST_RESID 202 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVENP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL GGGKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLSV 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 0.000 175.517 175.510 0.011 0.000 1.280 202 N CA 0.000 53.065 53.050 0.024 0.000 0.885 202 N CB 0.000 38.502 38.487 0.024 0.000 1.341 203 L N -1.894 119.325 121.223 -0.007 0.000 2.249 203 L HA 0.152 nan 4.340 nan 0.000 0.207 203 L C -1.253 175.601 176.870 -0.026 0.000 1.090 203 L CA 1.137 55.968 54.840 -0.016 0.000 0.802 203 L CB -1.136 40.904 42.059 -0.031 0.000 0.947 203 L HN -0.128 8.095 8.230 -0.012 0.000 0.453 204 P HA -0.011 nan 4.420 nan 0.000 0.265 204 P C -1.569 175.675 177.300 -0.093 0.000 1.187 204 P CA -0.042 62.999 63.100 -0.099 0.000 0.766 204 P CB 0.430 32.012 31.700 -0.197 0.000 0.820 205 T N -1.646 112.851 114.554 -0.096 0.000 2.754 205 T HA 0.050 nan 4.350 nan 0.000 0.286 205 T C 1.323 175.927 174.700 -0.160 0.000 0.997 205 T CA -1.404 60.641 62.100 -0.092 0.000 0.982 205 T CB 2.060 70.895 68.868 -0.055 0.000 1.027 205 T HN -0.667 7.733 8.240 -0.095 -0.217 0.529 206 A N -0.004 122.676 122.820 -0.234 0.000 1.940 206 A HA -0.225 nan 4.320 nan 0.000 0.219 206 A C 2.521 180.004 177.584 -0.168 0.000 1.176 206 A CA 3.444 55.315 52.037 -0.275 0.000 0.631 206 A CB -0.571 18.162 19.000 -0.446 0.000 0.814 206 A HN 0.545 8.541 8.150 -0.258 0.000 0.446 207 Q N -2.402 117.323 119.800 -0.125 0.000 2.079 207 Q HA -0.304 nan 4.340 nan 0.000 0.200 207 Q C 2.689 178.621 176.000 -0.113 0.000 0.974 207 Q CA 3.488 59.235 55.803 -0.093 0.000 0.840 207 Q CB -0.323 28.379 28.738 -0.061 0.000 0.898 207 Q HN 0.347 8.545 8.270 -0.115 0.003 0.430 208 E N 0.474 120.593 120.200 -0.134 0.000 2.077 208 E HA -0.321 nan 4.350 nan 0.000 0.193 208 E C 2.482 178.927 176.600 -0.259 0.000 0.989 208 E CA 3.139 59.436 56.400 -0.171 0.000 0.800 208 E CB -0.105 29.492 29.700 -0.171 0.000 0.746 208 E HN -0.592 7.694 8.360 -0.123 0.000 0.452 209 V N 0.302 120.043 119.914 -0.289 0.000 2.332 209 V HA -0.448 nan 4.120 nan 0.000 0.248 209 V C 2.074 178.033 176.094 -0.224 0.000 1.055 209 V CA 4.456 66.531 62.300 -0.375 0.000 1.038 209 V CB -0.981 30.704 31.823 -0.230 0.000 0.651 209 V HN 0.343 8.393 8.190 -0.234 0.000 0.450 210 Q N -1.336 118.382 119.800 -0.138 0.000 2.096 210 Q HA -0.406 nan 4.340 nan 0.000 0.204 210 Q C 2.636 178.592 176.000 -0.074 0.000 0.982 210 Q CA 3.521 59.278 55.803 -0.077 0.000 0.850 210 Q CB -0.344 28.358 28.738 -0.060 0.000 0.901 210 Q HN -0.255 7.931 8.270 -0.141 0.000 0.422 211 G N -0.769 107.971 108.800 -0.100 0.000 2.402 211 G HA2 -0.256 nan 3.960 nan 0.000 0.216 211 G HA3 -0.256 nan 3.960 nan 0.000 0.216 211 G C 1.124 175.970 174.900 -0.090 0.000 1.162 211 G CA 1.676 46.726 45.100 -0.083 0.000 0.777 211 G HN -0.456 7.685 8.290 -0.120 0.077 0.539 212 L N 1.866 122.986 121.223 -0.172 0.000 2.093 212 L HA -0.367 nan 4.340 nan 0.000 0.208 212 L C 2.188 179.054 176.870 -0.006 0.000 1.085 212 L CA 3.054 57.795 54.840 -0.166 0.000 0.755 212 L CB -0.023 41.740 42.059 -0.492 0.000 0.904 212 L HN 0.255 8.339 8.230 -0.242 0.000 0.435 213 M N -1.757 117.845 119.600 0.005 0.000 2.200 213 M HA -0.376 nan 4.480 nan 0.000 0.265 213 M C 2.003 178.358 176.300 0.091 0.000 1.066 213 M CA 3.877 59.239 55.300 0.104 0.000 1.127 213 M CB -0.067 32.590 32.600 0.096 0.000 1.379 213 M HN 0.174 8.414 8.290 -0.084 0.000 0.420 214 A N -1.193 121.650 122.820 0.037 0.000 1.933 214 A HA -0.295 nan 4.320 nan 0.000 0.218 214 A C 1.629 179.225 177.584 0.020 0.000 1.175 214 A CA 3.029 55.081 52.037 0.024 0.000 0.628 214 A CB -0.855 18.148 19.000 0.004 0.000 0.814 214 A HN -0.064 8.091 8.150 0.009 0.000 0.444 215 R N -0.808 119.706 120.500 0.023 0.000 2.073 215 R HA -0.380 nan 4.340 nan 0.000 0.234 215 R C 1.565 177.877 176.300 0.019 0.000 1.134 215 R CA 3.208 59.315 56.100 0.011 0.000 0.952 215 R CB -0.213 30.092 30.300 0.008 0.000 0.850 215 R HN -0.329 7.944 8.270 0.016 0.006 0.433 216 Y N 0.493 120.758 120.300 -0.059 0.000 2.139 216 Y HA -0.407 nan 4.550 nan 0.000 0.282 216 Y C 2.039 177.872 175.900 -0.111 0.000 1.179 216 Y CA 3.257 61.308 58.100 -0.082 0.000 1.161 216 Y CB -0.090 38.324 38.460 -0.077 0.000 0.970 216 Y HN -0.482 7.910 8.280 0.186 0.000 0.511 217 I N -3.221 117.288 120.570 -0.101 0.000 2.286 217 I HA -0.475 nan 4.170 nan 0.000 0.248 217 I C 2.392 178.391 176.117 -0.197 0.000 1.115 217 I CA 2.614 63.780 61.300 -0.223 0.000 1.392 217 I CB -1.638 36.288 38.000 -0.124 0.000 1.065 217 I HN -0.578 7.672 8.210 0.077 0.006 0.418 218 E N 0.349 120.473 120.200 -0.127 0.000 2.051 218 E HA -0.260 nan 4.350 nan 0.000 0.192 218 E C 2.660 179.185 176.600 -0.126 0.000 0.991 218 E CA 3.425 59.767 56.400 -0.096 0.000 0.799 218 E CB -0.578 29.086 29.700 -0.060 0.000 0.748 218 E HN -0.732 7.487 8.360 -0.090 0.088 0.449 219 L N -1.604 119.518 121.223 -0.169 0.000 2.083 219 L HA -0.342 nan 4.340 nan 0.000 0.209 219 L C 2.118 178.856 176.870 -0.219 0.000 1.083 219 L CA 3.214 57.946 54.840 -0.180 0.000 0.752 219 L CB -0.377 41.565 42.059 -0.195 0.000 0.899 219 L HN -0.078 8.050 8.230 -0.170 0.000 0.433 220 V N -0.948 118.772 119.914 -0.323 0.000 2.453 220 V HA -0.429 nan 4.120 nan 0.000 0.247 220 V C 1.058 177.073 176.094 -0.132 0.000 1.048 220 V CA 3.402 65.546 62.300 -0.261 0.000 1.049 220 V CB -0.632 30.973 31.823 -0.363 0.000 0.672 220 V HN -0.231 7.613 8.190 -0.418 0.096 0.457 221 D N -1.395 118.931 120.400 -0.123 0.000 2.117 221 D HA -0.164 nan 4.640 nan 0.000 0.197 221 D C 1.757 178.027 176.300 -0.051 0.000 0.987 221 D CA 3.092 57.053 54.000 -0.064 0.000 0.829 221 D CB 0.787 41.556 40.800 -0.051 0.000 0.961 221 D HN -0.215 7.871 8.370 -0.160 0.187 0.460 222 V N -8.558 111.319 119.914 -0.062 0.000 2.871 222 V HA 0.126 nan 4.120 nan 0.000 0.256 222 V C 1.467 177.536 176.094 -0.042 0.000 1.082 222 V CA 0.561 62.834 62.300 -0.046 0.000 1.105 222 V CB -0.249 31.548 31.823 -0.044 0.000 0.713 222 V HN -0.323 7.817 8.190 -0.082 0.000 0.473 223 G N 0.726 109.493 108.800 -0.055 0.000 2.149 223 G HA2 -0.323 nan 3.960 nan 0.000 0.235 223 G HA3 -0.323 nan 3.960 nan 0.000 0.235 223 G C -0.722 174.154 174.900 -0.040 0.000 1.018 223 G CA 0.067 45.143 45.100 -0.040 0.000 0.728 223 G HN -0.189 7.928 8.290 -0.077 0.127 0.508 224 D N 0.661 121.027 120.400 -0.057 0.000 2.470 224 D HA 0.146 nan 4.640 nan 0.000 0.226 224 D C 0.590 176.857 176.300 -0.055 0.000 1.196 224 D CA -1.742 52.230 54.000 -0.047 0.000 0.979 224 D CB -0.777 39.995 40.800 -0.047 0.000 1.059 224 D HN -0.508 7.818 8.370 -0.074 0.000 0.515 225 I N 4.169 124.720 120.570 -0.031 0.000 2.194 225 I HA -0.635 nan 4.170 nan 0.000 0.246 225 I C 1.303 177.409 176.117 -0.019 0.000 1.093 225 I CA 3.871 65.160 61.300 -0.018 0.000 1.355 225 I CB 0.193 38.208 38.000 0.025 0.000 1.046 225 I HN -0.256 7.916 8.210 -0.018 0.028 0.413 226 E N -1.639 118.557 120.200 -0.007 0.000 2.106 226 E HA -0.336 nan 4.350 nan 0.000 0.192 226 E C 2.104 178.704 176.600 0.001 0.000 0.984 226 E CA 2.876 59.278 56.400 0.005 0.000 0.806 226 E CB -0.561 29.143 29.700 0.007 0.000 0.750 226 E HN 0.053 8.409 8.360 -0.007 0.000 0.458 227 A N -0.789 122.021 122.820 -0.017 0.000 1.968 227 A HA -0.158 nan 4.320 nan 0.000 0.217 227 A C 2.069 179.642 177.584 -0.018 0.000 1.169 227 A CA 2.552 54.580 52.037 -0.016 0.000 0.638 227 A CB -0.540 18.442 19.000 -0.029 0.000 0.812 227 A HN -0.645 7.705 8.150 -0.027 -0.215 0.446 228 I N -1.511 119.020 120.570 -0.065 0.000 2.202 228 I HA -0.489 nan 4.170 nan 0.000 0.242 228 I C 2.232 178.388 176.117 0.064 0.000 1.091 228 I CA 4.087 65.328 61.300 -0.097 0.000 1.368 228 I CB 0.059 37.845 38.000 -0.357 0.000 1.058 228 I HN -0.476 7.667 8.210 -0.084 0.017 0.410 229 V N -0.251 119.691 119.914 0.047 0.000 2.490 229 V HA -0.407 nan 4.120 nan 0.000 0.250 229 V C 2.729 178.929 176.094 0.176 0.000 1.061 229 V CA 3.679 66.064 62.300 0.141 0.000 1.064 229 V CB -1.159 30.711 31.823 0.078 0.000 0.670 229 V HN -0.338 7.842 8.190 -0.016 0.000 0.461 230 Q N -1.378 118.486 119.800 0.108 0.000 2.291 230 Q HA -0.209 nan 4.340 nan 0.000 0.205 230 Q C 1.903 177.964 176.000 0.102 0.000 0.970 230 Q CA 2.086 57.942 55.803 0.089 0.000 0.876 230 Q CB -0.365 28.403 28.738 0.050 0.000 0.935 230 Q HN -0.387 7.817 8.270 0.070 0.109 0.455 231 M N -1.430 118.236 119.600 0.111 0.000 2.419 231 M HA -0.292 nan 4.480 nan 0.000 0.264 231 M C -0.049 176.253 176.300 0.004 0.000 1.082 231 M CA 2.229 57.561 55.300 0.055 0.000 1.119 231 M CB 0.762 33.374 32.600 0.020 0.000 1.398 231 M HN -0.576 7.634 8.290 0.127 0.156 0.453 232 Y N -1.564 118.769 120.300 0.056 0.000 2.301 232 Y HA -0.113 nan 4.550 nan 0.000 0.325 232 Y C -0.606 175.323 175.900 0.048 0.000 1.203 232 Y CA 0.029 58.153 58.100 0.040 0.000 1.255 232 Y CB 0.793 39.283 38.460 0.050 0.000 1.232 232 Y HN -0.806 7.526 8.280 0.350 0.159 0.501 233 A N 3.563 126.511 122.820 0.213 0.000 2.366 233 A HA 0.021 nan 4.320 nan 0.000 0.249 233 A C 0.938 178.611 177.584 0.148 0.000 1.084 233 A CA -1.040 51.089 52.037 0.153 0.000 0.794 233 A CB 1.306 20.381 19.000 0.125 0.000 1.034 233 A HN 0.466 8.742 8.150 0.211 0.000 0.491 234 D N 1.228 121.694 120.400 0.109 0.000 2.133 234 D HA -0.368 nan 4.640 nan 0.000 0.195 234 D C 0.208 176.559 176.300 0.085 0.000 0.997 234 D CA 3.590 57.641 54.000 0.086 0.000 0.840 234 D CB -0.032 40.807 40.800 0.065 0.000 0.947 234 D HN 0.594 9.026 8.370 0.102 0.000 0.452 235 D N -5.642 114.811 120.400 0.089 0.000 2.427 235 D HA 0.060 nan 4.640 nan 0.000 0.224 235 D C -0.807 175.557 176.300 0.106 0.000 1.157 235 D CA -1.886 52.168 54.000 0.090 0.000 0.828 235 D CB -1.073 39.772 40.800 0.075 0.000 0.974 235 D HN -0.155 8.259 8.370 0.093 0.012 0.498 236 A N -0.550 122.340 122.820 0.117 0.000 2.448 236 A HA 0.018 nan 4.320 nan 0.000 0.239 236 A C -0.865 176.761 177.584 0.071 0.000 1.080 236 A CA 1.010 53.124 52.037 0.128 0.000 0.779 236 A CB 0.832 19.993 19.000 0.268 0.000 1.026 236 A HN -0.436 7.622 8.150 0.127 0.168 0.499 237 T N -3.272 111.301 114.554 0.032 0.000 2.861 237 T HA 0.697 nan 4.350 nan 0.000 0.287 237 T C -1.584 173.056 174.700 -0.101 0.000 1.003 237 T CA -1.860 60.179 62.100 -0.102 0.000 0.977 237 T CB 2.050 70.839 68.868 -0.131 0.000 0.996 237 T HN -0.233 8.039 8.240 0.054 0.000 0.448 238 V N 3.727 123.525 119.914 -0.193 0.000 2.680 238 V HA 0.663 nan 4.120 nan 0.000 0.309 238 V C -1.723 174.240 176.094 -0.218 0.000 1.052 238 V CA -1.081 61.119 62.300 -0.167 0.000 0.908 238 V CB 3.195 34.873 31.823 -0.241 0.000 1.001 238 V HN 0.851 8.874 8.190 -0.279 0.000 0.431 239 E N 7.341 127.448 120.200 -0.155 0.000 2.267 239 E HA 0.376 nan 4.350 nan 0.000 0.248 239 E C -2.578 173.938 176.600 -0.140 0.000 0.899 239 E CA -1.397 54.905 56.400 -0.164 0.000 0.764 239 E CB 1.905 31.546 29.700 -0.099 0.000 1.227 239 E HN 0.332 8.635 8.360 -0.095 0.000 0.421 240 N N 4.138 122.722 118.700 -0.192 0.000 2.599 240 N HA 0.233 nan 4.740 nan 0.000 0.283 240 N C -2.754 172.730 175.510 -0.043 0.000 1.160 240 N CA -2.353 50.641 53.050 -0.094 0.000 0.869 240 N CB 1.418 39.758 38.487 -0.246 0.000 1.448 240 N HN 0.200 8.441 8.380 -0.231 0.000 0.535 241 P HA 0.347 nan 4.420 nan 0.000 0.277 241 P C -1.524 175.587 177.300 -0.315 0.000 1.240 241 P CA -0.576 62.290 63.100 -0.389 0.000 0.798 241 P CB 1.008 32.091 31.700 -1.027 0.000 0.979 242 F N 2.752 122.411 119.950 -0.485 0.000 2.602 242 F HA -0.361 nan 4.527 nan 0.000 0.385 242 F C 0.061 175.649 175.800 -0.354 0.000 1.063 242 F CA 2.029 59.742 58.000 -0.478 0.000 1.233 242 F CB 0.468 38.956 39.000 -0.854 0.000 1.067 242 F HN 0.351 8.482 8.300 -0.282 0.000 0.564 243 G N 6.759 115.061 108.800 -0.829 0.000 2.255 243 G HA2 -0.227 nan 3.960 nan 0.000 0.196 243 G HA3 -0.227 nan 3.960 nan 0.000 0.196 243 G C -1.209 173.462 174.900 -0.382 0.000 0.998 243 G CA -0.388 44.369 45.100 -0.573 0.000 0.656 243 G HN 0.235 7.948 8.290 -0.961 0.000 0.490 244 Q N 1.306 120.897 119.800 -0.348 0.000 2.204 244 Q HA 0.460 nan 4.340 nan 0.000 0.254 244 Q C -2.119 173.747 176.000 -0.223 0.000 0.981 244 Q CA -2.638 53.022 55.803 -0.239 0.000 0.897 244 Q CB 0.463 29.081 28.738 -0.200 0.000 1.273 244 Q HN -0.545 7.426 8.270 -0.393 0.063 0.464 245 P HA 0.181 nan 4.420 nan 0.000 0.267 245 P C -2.202 175.003 177.300 -0.157 0.000 1.200 245 P CA -0.804 62.221 63.100 -0.125 0.000 0.772 245 P CB -0.558 31.099 31.700 -0.072 0.000 0.855 246 P HA 0.252 nan 4.420 nan 0.000 0.276 246 P C -1.116 175.973 177.300 -0.353 0.000 1.244 246 P CA -0.916 61.992 63.100 -0.319 0.000 0.801 246 P CB 0.782 32.206 31.700 -0.459 0.000 1.006 247 I N 1.381 121.728 120.570 -0.371 0.000 2.321 247 I HA 0.081 nan 4.170 nan 0.000 0.291 247 I C -0.697 175.228 176.117 -0.320 0.000 0.998 247 I CA -0.566 60.586 61.300 -0.246 0.000 1.227 247 I CB 1.073 38.946 38.000 -0.213 0.000 1.368 247 I HN 0.643 8.523 8.210 -0.368 0.110 0.466 248 H N 7.302 126.346 119.070 -0.043 0.000 2.476 248 H HA 0.488 nan 4.556 nan 0.000 0.328 248 H C 0.213 175.529 175.328 -0.019 0.000 1.073 248 H CA -1.175 54.856 56.048 -0.028 0.000 1.229 248 H CB 1.367 31.118 29.762 -0.019 0.000 1.432 248 H HN -0.028 8.561 8.280 0.054 -0.276 0.477 249 G N 4.257 113.116 108.800 0.098 0.000 2.716 249 G HA2 -0.448 nan 3.960 nan 0.000 0.686 249 G HA3 -0.448 nan 3.960 nan 0.000 0.686 249 G C -0.193 174.721 174.900 0.024 0.000 1.337 249 G CA -0.397 44.741 45.100 0.064 0.000 0.829 249 G HN 0.826 9.170 8.290 0.090 0.000 0.599 250 R N 3.315 123.836 120.500 0.035 0.000 2.112 250 R HA -0.522 nan 4.340 nan 0.000 0.242 250 R C 1.779 178.096 176.300 0.029 0.000 1.137 250 R CA 4.510 60.628 56.100 0.030 0.000 0.944 250 R CB -0.028 30.305 30.300 0.055 0.000 0.857 250 R HN 0.027 8.328 8.270 0.052 0.000 0.435 251 E N -2.005 118.216 120.200 0.035 0.000 2.049 251 E HA -0.393 nan 4.350 nan 0.000 0.198 251 E C 2.960 179.583 176.600 0.039 0.000 1.007 251 E CA 3.665 60.087 56.400 0.037 0.000 0.809 251 E CB -0.926 28.794 29.700 0.033 0.000 0.749 251 E HN 0.430 8.812 8.360 0.037 0.000 0.450 252 Q N -1.463 118.357 119.800 0.033 0.000 2.123 252 Q HA -0.223 nan 4.340 nan 0.000 0.199 252 Q C 2.818 178.839 176.000 0.035 0.000 0.966 252 Q CA 2.690 58.513 55.803 0.033 0.000 0.845 252 Q CB -0.097 28.657 28.738 0.027 0.000 0.907 252 Q HN -0.373 7.917 8.270 0.033 0.000 0.439 253 I N -0.030 120.541 120.570 0.001 0.000 2.315 253 I HA -0.492 nan 4.170 nan 0.000 0.248 253 I C 1.455 177.668 176.117 0.160 0.000 1.117 253 I CA 3.446 64.736 61.300 -0.017 0.000 1.404 253 I CB -0.299 37.572 38.000 -0.215 0.000 1.071 253 I HN 0.077 8.209 8.210 -0.011 0.072 0.419 254 A N -0.820 122.074 122.820 0.125 0.000 1.902 254 A HA -0.336 nan 4.320 nan 0.000 0.217 254 A C 1.603 179.279 177.584 0.153 0.000 1.181 254 A CA 3.224 55.357 52.037 0.161 0.000 0.623 254 A CB -1.081 17.973 19.000 0.090 0.000 0.818 254 A HN 0.478 8.556 8.150 0.069 0.113 0.443 255 A N -1.544 121.337 122.820 0.102 0.000 1.933 255 A HA -0.270 nan 4.320 nan 0.000 0.218 255 A C 1.673 179.284 177.584 0.044 0.000 1.175 255 A CA 2.798 54.873 52.037 0.063 0.000 0.628 255 A CB -0.836 18.194 19.000 0.050 0.000 0.814 255 A HN -0.453 7.750 8.150 0.088 0.000 0.444 256 F N 0.010 119.924 119.950 -0.060 0.000 2.075 256 F HA -0.432 nan 4.527 nan 0.000 0.297 256 F C 1.306 176.994 175.800 -0.187 0.000 1.113 256 F CA 3.802 61.702 58.000 -0.166 0.000 1.218 256 F CB 0.200 39.013 39.000 -0.311 0.000 0.984 256 F HN -0.708 7.604 8.300 0.195 0.105 0.472 257 Y N -2.224 118.079 120.300 0.005 0.000 2.242 257 Y HA -0.486 nan 4.550 nan 0.000 0.291 257 Y C 2.147 177.967 175.900 -0.132 0.000 1.137 257 Y CA 4.107 62.162 58.100 -0.075 0.000 1.181 257 Y CB -0.234 38.287 38.460 0.102 0.000 0.989 257 Y HN -0.649 7.796 8.280 0.275 0.000 0.527 258 R N -0.821 119.715 120.500 0.060 0.000 2.073 258 R HA -0.441 nan 4.340 nan 0.000 0.234 258 R C 2.227 178.490 176.300 -0.062 0.000 1.134 258 R CA 3.684 59.791 56.100 0.010 0.000 0.952 258 R CB -0.272 30.042 30.300 0.023 0.000 0.850 258 R HN 0.250 8.585 8.270 0.107 0.000 0.433 259 Q N -1.410 118.316 119.800 -0.123 0.000 2.119 259 Q HA -0.214 nan 4.340 nan 0.000 0.201 259 Q C 2.435 178.304 176.000 -0.217 0.000 0.972 259 Q CA 2.719 58.431 55.803 -0.151 0.000 0.847 259 Q CB -0.023 28.622 28.738 -0.156 0.000 0.903 259 Q HN -0.257 7.939 8.270 -0.123 0.000 0.433 260 G N -2.037 106.534 108.800 -0.382 0.000 2.426 260 G HA2 -0.045 nan 3.960 nan 0.000 0.214 260 G HA3 -0.045 nan 3.960 nan 0.000 0.214 260 G C 0.608 175.391 174.900 -0.195 0.000 1.156 260 G CA 1.139 46.008 45.100 -0.386 0.000 0.802 260 G HN -0.157 7.835 8.290 -0.497 0.000 0.534 261 L N -1.905 119.246 121.223 -0.121 0.000 2.470 261 L HA 0.251 nan 4.340 nan 0.000 0.219 261 L C 1.180 178.033 176.870 -0.028 0.000 1.071 261 L CA 0.292 55.109 54.840 -0.038 0.000 0.850 261 L CB 0.786 42.863 42.059 0.029 0.000 1.040 261 L HN -0.141 7.898 8.230 -0.134 0.111 0.475 262 G N -2.725 106.056 108.800 -0.032 0.000 2.432 262 G HA2 -0.196 nan 3.960 nan 0.000 0.219 262 G HA3 -0.196 nan 3.960 nan 0.000 0.219 262 G C 0.033 174.921 174.900 -0.021 0.000 1.135 262 G CA 1.427 46.514 45.100 -0.020 0.000 0.767 262 G HN -0.308 7.850 8.290 -0.046 0.105 0.550 263 G N 0.051 108.833 108.800 -0.030 0.000 2.474 263 G HA2 -0.183 nan 3.960 nan 0.000 0.157 263 G HA3 -0.183 nan 3.960 nan 0.000 0.157 263 G C 0.231 175.126 174.900 -0.010 0.000 1.720 263 G CA 0.108 45.197 45.100 -0.019 0.000 0.931 263 G HN -0.613 7.627 8.290 -0.046 0.023 0.376 264 G N -1.424 107.373 108.800 -0.004 0.000 2.481 264 G HA2 0.007 nan 3.960 nan 0.000 0.251 264 G HA3 0.007 nan 3.960 nan 0.000 0.251 264 G C -0.587 174.312 174.900 -0.001 0.000 1.492 264 G CA -0.374 44.727 45.100 0.003 0.000 1.060 264 G HN 0.059 8.347 8.290 -0.004 0.000 0.553 265 K N 0.102 120.504 120.400 0.004 0.000 2.263 265 K HA 0.195 nan 4.320 nan 0.000 0.272 265 K C -1.271 175.330 176.600 0.002 0.000 1.033 265 K CA -0.660 55.628 56.287 0.001 0.000 0.884 265 K CB 0.686 33.188 32.500 0.004 0.000 1.107 265 K HN 0.024 8.279 8.250 0.009 0.000 0.460 266 V N 3.415 123.327 119.914 -0.003 0.000 2.495 266 V HA 0.419 nan 4.120 nan 0.000 0.298 266 V C -0.294 175.800 176.094 0.002 0.000 1.031 266 V CA -1.271 61.028 62.300 -0.003 0.000 0.871 266 V CB 1.829 33.647 31.823 -0.010 0.000 0.988 266 V HN 0.165 8.351 8.190 -0.006 0.000 0.432 267 R N 4.737 125.242 120.500 0.010 0.000 2.711 267 R HA 0.664 nan 4.340 nan 0.000 0.284 267 R C -2.227 174.094 176.300 0.036 0.000 0.968 267 R CA -1.954 54.154 56.100 0.014 0.000 0.924 267 R CB 3.986 34.295 30.300 0.015 0.000 1.162 267 R HN 0.627 8.904 8.270 0.011 0.000 0.465 268 A N 1.372 124.214 122.820 0.037 0.000 2.398 268 A HA 0.800 nan 4.320 nan 0.000 0.301 268 A C -1.654 175.971 177.584 0.068 0.000 1.041 268 A CA -1.065 51.023 52.037 0.084 0.000 0.711 268 A CB 2.499 21.529 19.000 0.049 0.000 1.240 268 A HN -0.077 8.354 8.150 0.013 -0.274 0.420 269 C N 0.529 119.906 119.300 0.128 0.000 2.698 269 C HA 0.459 nan 4.460 nan 0.000 0.309 269 C C -1.042 174.051 174.990 0.173 0.000 1.186 269 C CA -2.402 56.678 59.018 0.103 0.000 1.474 269 C CB 2.603 30.386 27.740 0.072 0.000 2.020 269 C HN 0.619 8.964 8.230 0.192 0.000 0.474 270 L N 1.639 122.942 121.223 0.132 0.000 2.453 270 L HA 0.018 nan 4.340 nan 0.000 0.272 270 L C 0.807 177.754 176.870 0.128 0.000 1.182 270 L CA 1.193 56.131 54.840 0.164 0.000 0.858 270 L CB 0.664 42.784 42.059 0.101 0.000 1.120 270 L HN 0.400 8.679 8.230 0.081 0.000 0.474 271 T N -1.017 113.617 114.554 0.134 0.000 3.085 271 T HA 0.301 nan 4.350 nan 0.000 0.264 271 T C 0.140 174.878 174.700 0.064 0.000 1.019 271 T CA -0.710 61.440 62.100 0.082 0.000 0.910 271 T CB 0.202 69.109 68.868 0.066 0.000 1.059 271 T HN 0.494 8.730 8.240 0.174 0.109 0.542 272 G N 1.972 110.816 108.800 0.073 0.000 2.506 272 G HA2 0.228 nan 3.960 nan 0.000 0.292 272 G HA3 0.228 nan 3.960 nan 0.000 0.292 272 G C -3.169 171.765 174.900 0.056 0.000 1.425 272 G CA -0.540 44.593 45.100 0.054 0.000 0.788 272 G HN -0.587 7.698 8.290 0.095 0.061 0.490 273 P HA 0.037 nan 4.420 nan 0.000 0.274 273 P C -1.184 176.140 177.300 0.039 0.000 1.231 273 P CA -0.404 62.717 63.100 0.034 0.000 0.790 273 P CB 0.882 32.594 31.700 0.020 0.000 0.951 274 V N 0.608 120.542 119.914 0.033 0.000 2.508 274 V HA 0.051 nan 4.120 nan 0.000 0.281 274 V C 0.342 176.445 176.094 0.015 0.000 1.041 274 V CA 0.172 62.492 62.300 0.034 0.000 1.016 274 V CB -0.217 31.620 31.823 0.025 0.000 0.984 274 V HN 0.209 8.414 8.190 0.025 0.000 0.478 275 R N 7.678 128.189 120.500 0.018 0.000 2.221 275 R HA 0.287 nan 4.340 nan 0.000 0.327 275 R C -1.788 174.509 176.300 -0.005 0.000 1.033 275 R CA -1.625 54.477 56.100 0.003 0.000 0.887 275 R CB 0.823 31.125 30.300 0.004 0.000 1.057 275 R HN 0.606 8.895 8.270 0.032 0.000 0.455 276 A N 3.951 126.752 122.820 -0.031 0.000 2.355 276 A HA 0.690 nan 4.320 nan 0.000 0.317 276 A C -1.433 176.093 177.584 -0.096 0.000 1.094 276 A CA -1.386 50.616 52.037 -0.059 0.000 0.764 276 A CB 2.117 21.061 19.000 -0.094 0.000 1.230 276 A HN 0.291 8.421 8.150 -0.035 0.000 0.448 277 S N 2.163 117.813 115.700 -0.083 0.000 2.690 277 S HA 0.296 nan 4.470 nan 0.000 0.285 277 S C 0.551 175.030 174.600 -0.201 0.000 1.135 277 S CA -0.977 57.181 58.200 -0.071 0.000 1.020 277 S CB 1.666 64.870 63.200 0.006 0.000 1.159 277 S HN 0.442 8.721 8.310 -0.052 0.000 0.534 278 H N -2.263 116.809 119.070 0.003 0.000 2.549 278 H HA 0.155 nan 4.556 nan 0.000 0.279 278 H C -0.337 174.993 175.328 0.004 0.000 1.018 278 H CA 0.903 56.951 56.048 -0.001 0.000 1.175 278 H CB 0.088 29.848 29.762 -0.004 0.000 1.485 278 H HN 0.332 8.691 8.280 0.131 0.000 0.543 279 N N -1.770 116.972 118.700 0.070 0.000 2.328 279 N HA 0.117 nan 4.740 nan 0.000 0.247 279 N C 0.168 175.705 175.510 0.046 0.000 1.165 279 N CA -0.501 52.583 53.050 0.056 0.000 0.873 279 N CB 0.346 38.864 38.487 0.052 0.000 1.125 279 N HN -0.807 7.533 8.380 0.047 0.068 0.513 280 G N -0.882 107.939 108.800 0.035 0.000 2.182 280 G HA2 -0.382 nan 3.960 nan 0.000 0.248 280 G HA3 -0.382 nan 3.960 nan 0.000 0.248 280 G C -1.277 173.718 174.900 0.158 0.000 1.042 280 G CA 0.568 45.715 45.100 0.077 0.000 0.775 280 G HN 0.161 8.381 8.290 0.005 0.072 0.501 281 C N -1.529 117.831 119.300 0.101 0.000 2.779 281 C HA 1.020 nan 4.460 nan 0.000 0.314 281 C C -1.340 173.704 174.990 0.090 0.000 1.231 281 C CA -1.698 57.385 59.018 0.108 0.000 1.652 281 C CB 3.625 31.394 27.740 0.048 0.000 2.198 281 C HN -0.661 7.597 8.230 0.047 0.000 0.483 282 G N -0.995 107.865 108.800 0.101 0.000 2.684 282 G HA2 0.766 nan 3.960 nan 0.000 0.290 282 G HA3 0.766 nan 3.960 nan 0.000 0.290 282 G C -3.589 171.346 174.900 0.059 0.000 1.425 282 G CA -0.218 44.927 45.100 0.075 0.000 0.822 282 G HN 0.567 8.914 8.290 0.094 0.000 0.482 283 A N -0.821 122.028 122.820 0.049 0.000 2.486 283 A HA 1.149 nan 4.320 nan 0.000 0.300 283 A C -2.569 175.063 177.584 0.080 0.000 1.048 283 A CA -1.044 51.026 52.037 0.056 0.000 0.696 283 A CB 3.245 22.254 19.000 0.014 0.000 1.278 283 A HN 0.687 8.862 8.150 0.041 0.000 0.405 284 M N -1.971 117.711 119.600 0.137 0.000 2.470 284 M HA 0.764 nan 4.480 nan 0.000 0.285 284 M C -3.328 173.131 176.300 0.266 0.000 1.213 284 M CA -2.650 52.758 55.300 0.180 0.000 0.901 284 M CB 3.071 35.786 32.600 0.191 0.000 1.718 284 M HN 0.647 9.036 8.290 0.164 0.000 0.469 285 P HA 0.848 nan 4.420 nan 0.000 0.300 285 P C -1.901 175.557 177.300 0.264 0.000 1.326 285 P CA -0.868 62.322 63.100 0.149 0.000 0.844 285 P CB 0.188 31.931 31.700 0.072 0.000 0.992 286 F N -1.331 118.658 119.950 0.064 0.000 2.686 286 F HA 0.808 nan 4.527 nan 0.000 0.311 286 F C -3.067 172.757 175.800 0.040 0.000 1.128 286 F CA -1.684 56.350 58.000 0.057 0.000 0.946 286 F CB 3.330 42.377 39.000 0.079 0.000 1.336 286 F HN 0.619 8.739 8.300 -0.299 0.000 0.457 287 R N -0.848 119.746 120.500 0.157 0.000 2.562 287 R HA 0.778 nan 4.340 nan 0.000 0.298 287 R C -2.065 174.314 176.300 0.132 0.000 0.961 287 R CA -1.792 54.329 56.100 0.036 0.000 0.881 287 R CB 3.706 34.024 30.300 0.031 0.000 1.159 287 R HN 0.627 9.064 8.270 0.278 0.000 0.450 288 V N 6.237 126.175 119.914 0.039 0.000 2.459 288 V HA 0.592 nan 4.120 nan 0.000 0.295 288 V C -1.597 174.495 176.094 -0.003 0.000 1.029 288 V CA -1.069 61.264 62.300 0.056 0.000 0.874 288 V CB 2.198 34.033 31.823 0.019 0.000 0.985 288 V HN 0.921 9.076 8.190 -0.060 0.000 0.438 289 E N 6.587 126.795 120.200 0.013 0.000 2.183 289 E HA 0.896 nan 4.350 nan 0.000 0.271 289 E C -1.456 175.146 176.600 0.003 0.000 0.919 289 E CA -1.321 55.082 56.400 0.006 0.000 0.781 289 E CB 2.483 32.194 29.700 0.018 0.000 1.140 289 E HN 0.907 9.169 8.360 0.028 0.114 0.402 290 M N -0.476 119.129 119.600 0.008 0.000 3.517 290 M HA 0.588 nan 4.480 nan 0.000 0.293 290 M C -2.416 173.915 176.300 0.052 0.000 1.404 290 M CA -0.981 54.330 55.300 0.018 0.000 0.837 290 M CB 3.663 36.259 32.600 -0.006 0.000 1.756 290 M HN 0.901 9.199 8.290 0.013 0.000 0.474 291 V N -0.760 119.199 119.914 0.075 0.000 2.531 291 V HA 0.578 nan 4.120 nan 0.000 0.301 291 V C -1.841 174.369 176.094 0.193 0.000 1.034 291 V CA -1.053 61.311 62.300 0.107 0.000 0.865 291 V CB 2.226 34.086 31.823 0.063 0.000 0.995 291 V HN 0.109 8.337 8.190 0.064 0.000 0.424 292 W N 9.446 130.740 121.300 -0.010 0.000 2.318 292 W HA 0.384 nan 4.660 nan 0.000 0.315 292 W C -1.282 175.235 176.519 -0.003 0.000 1.033 292 W CA -2.701 54.640 57.345 -0.007 0.000 1.275 292 W CB 1.021 30.480 29.460 -0.003 0.000 1.250 292 W HN 1.207 9.469 8.180 0.299 0.098 0.421 293 N N 8.101 126.745 118.700 -0.093 0.000 2.725 293 N HA -0.489 nan 4.740 nan 0.000 0.251 293 N C -0.224 175.202 175.510 -0.139 0.000 1.031 293 N CA 0.367 53.293 53.050 -0.208 0.000 0.720 293 N CB -0.645 37.567 38.487 -0.457 0.000 0.930 293 N HN 0.635 9.064 8.380 0.081 0.000 0.543 294 G N -6.452 102.318 108.800 -0.049 0.000 2.212 294 G HA2 -0.366 nan 3.960 nan 0.000 0.266 294 G HA3 -0.366 nan 3.960 nan 0.000 0.266 294 G C -0.926 173.961 174.900 -0.021 0.000 0.978 294 G CA 0.126 45.207 45.100 -0.032 0.000 0.632 294 G HN 0.034 8.318 8.290 -0.009 0.000 0.537 295 Q N 2.163 121.950 119.800 -0.022 0.000 2.296 295 Q HA 0.395 nan 4.340 nan 0.000 0.257 295 Q C -2.081 173.968 176.000 0.080 0.000 0.942 295 Q CA -3.295 52.517 55.803 0.015 0.000 0.939 295 Q CB 0.701 29.433 28.738 -0.009 0.000 1.198 295 Q HN -0.197 7.816 8.270 -0.050 0.227 0.429 296 P HA 0.273 nan 4.420 nan 0.000 0.276 296 P C -1.091 176.259 177.300 0.082 0.000 1.243 296 P CA -0.315 62.823 63.100 0.064 0.000 0.768 296 P CB 0.522 32.246 31.700 0.040 0.000 0.856 297 C N 4.779 124.130 119.300 0.086 0.000 2.971 297 C HA 0.449 nan 4.460 nan 0.000 0.310 297 C C -1.882 173.126 174.990 0.030 0.000 1.285 297 C CA -1.622 57.442 59.018 0.077 0.000 1.593 297 C CB 4.427 32.236 27.740 0.115 0.000 2.076 297 C HN 0.800 8.967 8.230 0.079 0.110 0.472 298 A N 0.313 123.140 122.820 0.011 0.000 2.449 298 A HA 0.971 nan 4.320 nan 0.000 0.302 298 A C -3.056 174.500 177.584 -0.047 0.000 1.048 298 A CA -1.243 50.785 52.037 -0.015 0.000 0.708 298 A CB 3.087 22.087 19.000 0.000 0.000 1.274 298 A HN 0.682 8.845 8.150 0.023 0.000 0.410 299 L N 0.781 121.948 121.223 -0.095 0.000 2.381 299 L HA 0.647 nan 4.340 nan 0.000 0.274 299 L C -2.217 174.557 176.870 -0.160 0.000 0.988 299 L CA -1.422 53.328 54.840 -0.150 0.000 0.824 299 L CB 3.420 45.292 42.059 -0.310 0.000 1.263 299 L HN 0.833 8.906 8.230 -0.089 0.104 0.410 300 D N 6.868 127.199 120.400 -0.115 0.000 2.225 300 D HA 0.531 nan 4.640 nan 0.000 0.248 300 D C -1.288 174.899 176.300 -0.189 0.000 1.096 300 D CA 0.127 54.041 54.000 -0.143 0.000 0.863 300 D CB 1.408 42.170 40.800 -0.062 0.000 1.156 300 D HN -0.125 8.210 8.370 -0.060 0.000 0.450 301 V N 1.496 121.154 119.914 -0.426 0.000 3.078 301 V HA 0.674 nan 4.120 nan 0.000 0.311 301 V C -1.569 174.260 176.094 -0.442 0.000 1.138 301 V CA -1.912 60.123 62.300 -0.442 0.000 1.007 301 V CB 4.523 35.863 31.823 -0.804 0.000 1.045 301 V HN 0.669 8.525 8.190 -0.556 0.000 0.432 302 I N 1.581 122.117 120.570 -0.058 0.000 2.499 302 I HA 0.478 nan 4.170 nan 0.000 0.288 302 I C -2.171 174.121 176.117 0.291 0.000 1.048 302 I CA -0.963 60.395 61.300 0.096 0.000 1.062 302 I CB 3.564 41.604 38.000 0.066 0.000 1.238 302 I HN -0.086 8.192 8.210 0.113 0.000 0.426 303 D N 7.661 128.298 120.400 0.395 0.000 2.256 303 D HA 0.663 nan 4.640 nan 0.000 0.246 303 D C -1.858 174.556 176.300 0.189 0.000 1.042 303 D CA -1.188 53.013 54.000 0.336 0.000 0.841 303 D CB 2.613 43.618 40.800 0.341 0.000 1.223 303 D HN 0.019 8.654 8.370 0.440 0.000 0.470 304 V N 3.212 123.210 119.914 0.140 0.000 2.448 304 V HA 0.719 nan 4.120 nan 0.000 0.295 304 V C -1.466 174.620 176.094 -0.013 0.000 1.025 304 V CA -0.918 61.423 62.300 0.068 0.000 0.859 304 V CB 2.218 34.094 31.823 0.088 0.000 0.988 304 V HN 0.279 8.566 8.190 0.161 0.000 0.431 305 M N 6.099 125.659 119.600 -0.067 0.000 2.457 305 M HA 0.651 nan 4.480 nan 0.000 0.300 305 M C -2.436 173.738 176.300 -0.209 0.000 1.141 305 M CA -0.679 54.480 55.300 -0.234 0.000 0.901 305 M CB 5.193 37.515 32.600 -0.464 0.000 1.687 305 M HN 0.788 9.069 8.290 -0.014 0.000 0.449 306 R N 0.897 121.223 120.500 -0.289 0.000 2.437 306 R HA 0.729 nan 4.340 nan 0.000 0.310 306 R C -1.764 174.350 176.300 -0.311 0.000 0.955 306 R CA -1.167 54.840 56.100 -0.156 0.000 0.851 306 R CB 3.101 33.357 30.300 -0.072 0.000 1.161 306 R HN 0.280 8.351 8.270 -0.331 0.000 0.446 307 F N 6.778 126.698 119.950 -0.051 0.000 2.458 307 F HA 0.527 nan 4.527 nan 0.000 0.330 307 F C -0.255 175.520 175.800 -0.042 0.000 1.082 307 F CA -1.091 56.877 58.000 -0.054 0.000 0.995 307 F CB 1.972 40.934 39.000 -0.064 0.000 1.170 307 F HN 0.533 8.980 8.300 0.246 0.000 0.478 308 D N 1.772 122.252 120.400 0.133 0.000 2.478 308 D HA 0.078 nan 4.640 nan 0.000 0.274 308 D C 1.190 177.483 176.300 -0.010 0.000 1.234 308 D CA -1.515 52.508 54.000 0.039 0.000 1.069 308 D CB 0.611 41.422 40.800 0.019 0.000 1.113 308 D HN 0.464 8.925 8.370 0.151 0.000 0.571 309 E N -1.542 118.563 120.200 -0.159 0.000 2.265 309 E HA -0.302 nan 4.350 nan 0.000 0.196 309 E C 0.443 176.905 176.600 -0.229 0.000 0.996 309 E CA 2.717 58.979 56.400 -0.230 0.000 0.832 309 E CB -1.104 28.403 29.700 -0.323 0.000 0.756 309 E HN 0.583 8.832 8.360 -0.186 0.000 0.491 310 H N -2.227 116.871 119.070 0.047 0.000 2.526 310 H HA 0.082 nan 4.556 nan 0.000 0.274 310 H C -0.134 175.221 175.328 0.045 0.000 0.999 310 H CA -0.739 55.332 56.048 0.040 0.000 1.157 310 H CB -0.138 29.648 29.762 0.041 0.000 1.407 310 H HN -0.665 7.595 8.280 -0.272 -0.144 0.568 311 G N -1.170 107.706 108.800 0.127 0.000 2.143 311 G HA2 -0.405 nan 3.960 nan 0.000 0.248 311 G HA3 -0.405 nan 3.960 nan 0.000 0.248 311 G C -0.267 174.777 174.900 0.240 0.000 0.991 311 G CA 0.386 45.550 45.100 0.106 0.000 0.689 311 G HN -0.314 7.882 8.290 0.086 0.146 0.522 312 R N -1.336 119.318 120.500 0.256 0.000 2.598 312 R HA 0.333 nan 4.340 nan 0.000 0.279 312 R C -0.699 175.667 176.300 0.111 0.000 0.984 312 R CA -2.493 53.724 56.100 0.194 0.000 0.999 312 R CB 1.601 31.991 30.300 0.150 0.000 1.114 312 R HN -0.382 8.291 8.270 0.226 -0.268 0.493 313 I N 2.441 122.917 120.570 -0.156 0.000 2.436 313 I HA -0.180 nan 4.170 nan 0.000 0.289 313 I C -0.027 175.958 176.117 -0.221 0.000 1.083 313 I CA 1.302 62.275 61.300 -0.544 0.000 1.372 313 I CB -1.134 36.320 38.000 -0.910 0.000 1.408 313 I HN 0.602 8.620 8.210 -0.140 0.108 0.516 314 Q N 8.291 127.973 119.800 -0.196 0.000 2.297 314 Q HA 0.030 nan 4.340 nan 0.000 0.203 314 Q C -0.479 175.506 176.000 -0.025 0.000 0.931 314 Q CA 1.867 57.643 55.803 -0.045 0.000 0.885 314 Q CB 2.155 30.877 28.738 -0.027 0.000 0.991 314 Q HN 0.693 8.770 8.270 -0.321 0.000 0.498 315 T N -0.516 113.979 114.554 -0.099 0.000 2.956 315 T HA 0.535 nan 4.350 nan 0.000 0.312 315 T C -2.345 172.299 174.700 -0.095 0.000 1.151 315 T CA 0.080 62.150 62.100 -0.050 0.000 1.024 315 T CB 2.919 71.769 68.868 -0.031 0.000 1.140 315 T HN -0.538 7.573 8.240 -0.214 0.000 0.473 316 M N 3.808 123.395 119.600 -0.022 0.000 2.378 316 M HA 0.608 nan 4.480 nan 0.000 0.289 316 M C -2.725 173.579 176.300 0.007 0.000 1.136 316 M CA -1.211 54.073 55.300 -0.027 0.000 0.917 316 M CB 4.264 36.890 32.600 0.044 0.000 1.669 316 M HN 0.273 8.567 8.290 0.007 0.000 0.461 317 Q N 3.824 123.638 119.800 0.023 0.000 2.304 317 Q HA 0.696 nan 4.340 nan 0.000 0.270 317 Q C -2.256 173.749 176.000 0.008 0.000 1.035 317 Q CA -0.993 54.818 55.803 0.013 0.000 0.781 317 Q CB 4.395 33.128 28.738 -0.007 0.000 1.261 317 Q HN 0.480 8.765 8.270 0.024 0.000 0.444 318 A N 3.187 126.005 122.820 -0.003 0.000 2.287 318 A HA 0.764 nan 4.320 nan 0.000 0.317 318 A C -2.155 175.437 177.584 0.013 0.000 1.220 318 A CA -1.558 50.580 52.037 0.167 0.000 0.835 318 A CB 2.212 21.434 19.000 0.371 0.000 1.180 318 A HN 0.986 9.121 8.150 -0.025 0.000 0.500 319 Y N 3.830 124.236 120.300 0.177 0.000 2.385 319 Y HA 0.391 nan 4.550 nan 0.000 0.341 319 Y C -1.486 174.529 175.900 0.191 0.000 0.965 319 Y CA -0.617 57.529 58.100 0.076 0.000 1.180 319 Y CB 0.601 39.050 38.460 -0.018 0.000 1.139 319 Y HN 0.609 9.144 8.280 0.426 0.000 0.502 320 W N 0.628 121.976 121.300 0.080 0.000 3.189 320 W HA 0.183 nan 4.660 nan 0.000 0.314 320 W C -2.778 173.749 176.519 0.013 0.000 1.204 320 W CA -0.653 56.706 57.345 0.024 0.000 1.171 320 W CB 1.986 31.432 29.460 -0.024 0.000 1.394 320 W HN -0.190 7.855 8.180 -0.226 0.000 0.568 321 S N -2.136 113.654 115.700 0.149 0.000 2.757 321 S HA 0.222 nan 4.470 nan 0.000 0.285 321 S C 0.376 175.092 174.600 0.193 0.000 1.196 321 S CA -0.520 57.660 58.200 -0.034 0.000 0.856 321 S CB 2.136 65.272 63.200 -0.106 0.000 1.212 321 S HN -0.249 8.421 8.310 0.300 -0.180 0.516 322 E N 0.826 121.084 120.200 0.097 0.000 2.209 322 E HA -0.212 nan 4.350 nan 0.000 0.196 322 E C 1.919 178.569 176.600 0.084 0.000 0.993 322 E CA 2.901 59.358 56.400 0.095 0.000 0.819 322 E CB -0.949 28.782 29.700 0.050 0.000 0.745 322 E HN 0.676 9.048 8.360 0.020 0.000 0.477 323 V N -6.279 113.678 119.914 0.072 0.000 2.913 323 V HA -0.203 nan 4.120 nan 0.000 0.260 323 V C 0.752 176.887 176.094 0.068 0.000 1.098 323 V CA 1.902 64.238 62.300 0.060 0.000 1.121 323 V CB -1.006 30.843 31.823 0.045 0.000 0.714 323 V HN -0.652 7.543 8.190 0.061 0.032 0.487 324 N N -1.665 117.095 118.700 0.100 0.000 2.270 324 N HA 0.127 nan 4.740 nan 0.000 0.198 324 N C -1.344 174.200 175.510 0.056 0.000 1.117 324 N CA 0.464 53.566 53.050 0.087 0.000 0.845 324 N CB 0.929 39.496 38.487 0.132 0.000 0.980 324 N HN -0.316 7.975 8.380 0.136 0.170 0.486 325 L N 0.060 121.319 121.223 0.059 0.000 2.350 325 L HA 0.373 nan 4.340 nan 0.000 0.275 325 L C -1.136 175.756 176.870 0.038 0.000 1.099 325 L CA 0.037 54.894 54.840 0.028 0.000 0.808 325 L CB 1.126 43.200 42.059 0.025 0.000 1.149 325 L HN -0.692 7.404 8.230 0.074 0.178 0.442 326 S N 4.385 120.105 115.700 0.034 0.000 2.651 326 S HA 0.401 nan 4.470 nan 0.000 0.279 326 S C -2.315 172.320 174.600 0.057 0.000 1.148 326 S CA -0.633 57.593 58.200 0.043 0.000 0.837 326 S CB 3.180 66.397 63.200 0.028 0.000 1.138 326 S HN 0.536 8.858 8.310 0.020 0.000 0.478 327 V N 0.000 119.948 119.914 0.057 0.000 2.409 327 V HA 0.000 nan 4.120 nan 0.000 0.244 327 V CA 0.000 62.336 62.300 0.060 0.000 1.235 327 V CB 0.000 31.865 31.823 0.070 0.000 1.184 327 V HN 0.000 8.219 8.190 0.049 0.000 0.556