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 1ulk_1_B DATA FIRST_RESID 201 DATA SEQUENCE APVcGVRASG RVcPDGYccS QWGYcGTTEE YcGKGcQSQc DYNRcGKEFG DATA SEQUENCE GKEcHDELcc SQYGWcGNSD GHcGEGcQSQ cSYWRcGKDF GGRLcTEDMc DATA SEQUENCE cSQYGWcGLT DDHcEDGcQS QcDLPT 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 201 A HA 0.000 nan 4.320 nan 0.000 0.244 201 A C 0.000 177.580 177.584 -0.007 0.000 1.274 201 A CA 0.000 52.061 52.037 0.040 0.000 0.836 201 A CB 0.000 19.011 19.000 0.018 0.000 0.831 202 P HA 0.261 nan 4.420 nan 0.000 0.267 202 P C 1.041 178.209 177.300 -0.220 0.000 1.201 202 P CA 0.279 63.182 63.100 -0.329 0.000 0.775 202 P CB 0.499 32.051 31.700 -0.246 0.000 0.854 203 V N -1.209 118.539 119.914 -0.277 0.000 3.590 203 V HA 0.158 4.267 4.120 -0.018 0.000 0.265 203 V C 0.536 176.580 176.094 -0.083 0.000 1.239 203 V CA 0.542 62.776 62.300 -0.110 0.000 1.117 203 V CB -0.966 30.837 31.823 -0.033 0.000 0.818 203 V HN 0.750 nan 8.190 nan 0.000 0.451 204 c N -2.096 116.437 118.600 -0.111 0.000 3.318 204 c HA 0.970 5.529 4.570 -0.018 0.000 0.322 204 c C 0.507 174.563 174.090 -0.057 0.000 1.398 204 c CA -0.259 56.036 56.329 -0.056 0.000 1.339 204 c CB 1.005 43.504 42.510 -0.017 0.000 1.668 204 c HN 1.910 nan 8.230 nan 0.000 0.462 205 G N 0.072 108.854 108.800 -0.030 0.000 2.627 205 G HA2 0.115 4.064 3.960 -0.018 0.000 0.214 205 G HA3 0.115 4.064 3.960 -0.018 0.000 0.214 205 G C 0.344 175.226 174.900 -0.029 0.000 1.331 205 G CA 0.214 45.298 45.100 -0.027 0.000 0.891 205 G HN 2.261 nan 8.290 nan 0.000 0.539 206 V N 0.872 120.769 119.914 -0.029 0.000 2.469 206 V HA -0.099 4.010 4.120 -0.018 0.000 0.251 206 V C 2.661 178.741 176.094 -0.024 0.000 1.064 206 V CA 2.852 65.137 62.300 -0.025 0.000 1.066 206 V CB -0.482 31.324 31.823 -0.028 0.000 0.667 206 V HN 0.622 nan 8.190 nan 0.000 0.461 207 R N 0.232 120.714 120.500 -0.030 0.000 2.323 207 R HA 0.233 4.562 4.340 -0.018 0.000 0.198 207 R C 1.025 177.307 176.300 -0.029 0.000 0.988 207 R CA 0.853 56.939 56.100 -0.024 0.000 1.041 207 R CB -0.430 29.858 30.300 -0.021 0.000 0.926 207 R HN 0.538 nan 8.270 nan 0.000 0.476 208 A N 0.293 123.093 122.820 -0.034 0.000 2.812 208 A HA 0.287 4.596 4.320 -0.018 0.000 0.294 208 A C 0.226 177.797 177.584 -0.022 0.000 1.014 208 A CA -0.400 51.617 52.037 -0.032 0.000 1.024 208 A CB 0.280 19.252 19.000 -0.046 0.000 1.162 208 A HN 0.091 nan 8.150 nan 0.000 0.511 209 S N -0.707 114.983 115.700 -0.016 0.000 3.533 209 S HA -0.205 4.254 4.470 -0.018 0.000 0.347 209 S C 1.529 176.122 174.600 -0.011 0.000 1.101 209 S CA 1.512 59.705 58.200 -0.012 0.000 1.009 209 S CB -1.708 61.486 63.200 -0.010 0.000 0.916 209 S HN 2.488 nan 8.310 nan 0.000 0.496 210 G N 0.003 108.795 108.800 -0.013 0.000 2.184 210 G HA2 -0.345 3.604 3.960 -0.018 0.000 0.264 210 G HA3 -0.345 3.604 3.960 -0.018 0.000 0.264 210 G C 0.011 174.906 174.900 -0.008 0.000 0.975 210 G CA 0.410 45.505 45.100 -0.009 0.000 0.642 210 G HN 0.723 nan 8.290 nan 0.000 0.536 211 R N 0.257 120.750 120.500 -0.012 0.000 2.585 211 R HA 0.371 4.700 4.340 -0.018 0.000 0.275 211 R C 1.126 177.421 176.300 -0.008 0.000 1.018 211 R CA 0.569 56.662 56.100 -0.011 0.000 1.072 211 R CB 0.785 31.075 30.300 -0.016 0.000 0.953 211 R HN 0.613 nan 8.270 nan 0.000 0.419 212 V N 0.278 120.190 119.914 -0.003 0.000 2.973 212 V HA 0.361 4.470 4.120 -0.018 0.000 0.314 212 V C 0.455 176.548 176.094 -0.002 0.000 1.066 212 V CA -1.165 61.139 62.300 0.006 0.000 1.021 212 V CB 1.425 33.257 31.823 0.014 0.000 1.076 212 V HN 0.747 nan 8.190 nan 0.000 0.462 213 c N 2.970 121.575 118.600 0.008 0.000 2.604 213 c HA 0.500 5.059 4.570 -0.018 0.000 0.396 213 c C -1.808 172.246 174.090 -0.059 0.000 1.282 213 c CA -0.173 56.148 56.329 -0.013 0.000 2.292 213 c CB -0.074 42.456 42.510 0.034 0.000 2.633 213 c HN 0.828 nan 8.230 nan 0.000 0.620 214 P HA 0.206 nan 4.420 nan 0.000 0.274 214 P C -0.234 176.889 177.300 -0.296 0.000 1.237 214 P CA 0.317 63.306 63.100 -0.184 0.000 0.793 214 P CB 0.311 31.886 31.700 -0.208 0.000 0.977 215 D N 0.663 120.943 120.400 -0.200 0.000 2.811 215 D HA -0.186 4.443 4.640 -0.018 0.000 0.231 215 D C 1.014 177.345 176.300 0.052 0.000 1.157 215 D CA 1.834 55.745 54.000 -0.149 0.000 0.716 215 D CB -1.807 38.783 40.800 -0.349 0.000 1.077 215 D HN 0.841 nan 8.370 nan 0.000 0.428 216 G N -0.996 107.856 108.800 0.088 0.000 2.166 216 G HA2 -0.395 3.554 3.960 -0.018 0.000 0.260 216 G HA3 -0.395 3.554 3.960 -0.018 0.000 0.260 216 G C 0.322 175.405 174.900 0.305 0.000 0.986 216 G CA 0.480 45.717 45.100 0.229 0.000 0.683 216 G HN 0.599 nan 8.290 nan 0.000 0.527 217 Y N -0.423 119.793 120.300 -0.140 0.000 2.457 217 Y HA 0.243 4.782 4.550 -0.018 0.000 0.341 217 Y C 1.789 177.601 175.900 -0.146 0.000 1.240 217 Y CA -0.594 57.302 58.100 -0.339 0.000 1.437 217 Y CB 0.448 38.693 38.460 -0.358 0.000 1.328 217 Y HN 0.254 nan 8.280 nan 0.000 0.588 218 c N 2.123 120.705 118.600 -0.029 0.000 2.652 218 c HA 0.168 4.727 4.570 -0.018 0.000 0.412 218 c C 0.534 174.699 174.090 0.124 0.000 1.294 218 c CA -1.151 55.222 56.329 0.073 0.000 2.127 218 c CB -0.224 42.350 42.510 0.106 0.000 2.691 218 c HN 0.829 nan 8.230 nan 0.000 0.615 219 c N 4.691 123.370 118.600 0.131 0.000 2.264 219 c HA 0.600 5.159 4.570 -0.018 0.000 0.324 219 c C 0.913 175.099 174.090 0.160 0.000 1.267 219 c CA -0.277 56.139 56.329 0.144 0.000 1.618 219 c CB -0.959 41.597 42.510 0.075 0.000 2.278 219 c HN 1.099 nan 8.230 nan 0.000 0.499 220 S N 4.286 120.134 115.700 0.247 0.000 2.617 220 S HA 0.125 4.585 4.470 -0.018 0.000 0.259 220 S C 1.118 175.741 174.600 0.039 0.000 1.301 220 S CA 0.270 58.562 58.200 0.152 0.000 0.984 220 S CB 0.635 63.927 63.200 0.153 0.000 0.954 220 S HN 0.923 nan 8.310 nan 0.000 0.572 221 Q N -0.400 119.342 119.800 -0.096 0.000 2.291 221 Q HA -0.064 4.265 4.340 -0.018 0.000 0.206 221 Q C 1.061 176.851 176.000 -0.349 0.000 0.976 221 Q CA 1.313 56.944 55.803 -0.285 0.000 0.875 221 Q CB -0.513 27.932 28.738 -0.487 0.000 0.927 221 Q HN 0.882 nan 8.270 nan 0.000 0.450 222 W N 0.529 121.865 121.300 0.060 0.000 3.139 222 W HA 0.355 5.004 4.660 -0.018 0.000 0.260 222 W C 0.846 177.371 176.519 0.010 0.000 1.312 222 W CA 0.273 57.680 57.345 0.104 0.000 1.606 222 W CB 0.568 30.158 29.460 0.217 0.000 1.118 222 W HN 0.357 nan 8.180 nan 0.000 0.675 223 G N -0.714 108.141 108.800 0.091 0.000 2.140 223 G HA2 -0.272 3.677 3.960 -0.018 0.000 0.211 223 G HA3 -0.272 3.677 3.960 -0.018 0.000 0.211 223 G C -0.665 173.971 174.900 -0.440 0.000 1.013 223 G CA -0.564 44.432 45.100 -0.174 0.000 0.705 223 G HN 0.223 nan 8.290 nan 0.000 0.508 224 Y N -1.123 119.315 120.300 0.230 0.000 2.598 224 Y HA 0.680 5.219 4.550 -0.019 0.000 0.340 224 Y C 0.879 176.959 175.900 0.300 0.000 1.038 224 Y CA -1.121 57.134 58.100 0.259 0.000 1.100 224 Y CB 1.549 40.203 38.460 0.323 0.000 1.281 224 Y HN 0.247 nan 8.280 nan 0.000 0.488 225 c N 1.516 120.304 118.600 0.313 0.000 2.319 225 c HA 0.931 5.491 4.570 -0.018 0.000 0.335 225 c C 0.671 174.532 174.090 -0.382 0.000 1.274 225 c CA -0.365 56.016 56.329 0.086 0.000 1.806 225 c CB -0.059 42.512 42.510 0.102 0.000 2.329 225 c HN 0.978 nan 8.230 nan 0.000 0.524 226 G N 1.164 109.532 108.800 -0.719 0.000 2.548 226 G HA2 0.583 4.532 3.960 -0.018 0.000 0.301 226 G HA3 0.583 4.532 3.960 -0.018 0.000 0.301 226 G C 0.017 174.372 174.900 -0.908 0.000 1.349 226 G CA 0.403 44.658 45.100 -1.409 0.000 0.792 226 G HN 0.651 nan 8.290 nan 0.000 0.481 227 T N -3.036 111.078 114.554 -0.734 0.000 3.058 227 T HA 0.343 4.682 4.350 -0.018 0.000 0.278 227 T C 1.036 175.708 174.700 -0.047 0.000 0.974 227 T CA 1.130 62.939 62.100 -0.485 0.000 0.893 227 T CB -0.029 68.417 68.868 -0.704 0.000 1.138 227 T HN 1.069 nan 8.240 nan 0.000 0.529 228 T N -0.777 113.840 114.554 0.105 0.000 2.884 228 T HA 0.445 4.784 4.350 -0.018 0.000 0.277 228 T C 1.096 175.927 174.700 0.218 0.000 0.976 228 T CA -0.461 61.749 62.100 0.184 0.000 0.956 228 T CB 1.766 70.746 68.868 0.187 0.000 1.113 228 T HN 0.124 nan 8.240 nan 0.000 0.554 229 E N 0.009 120.289 120.200 0.133 0.000 2.171 229 E HA -0.261 4.078 4.350 -0.018 0.000 0.197 229 E C 1.939 178.574 176.600 0.058 0.000 0.997 229 E CA 1.552 58.008 56.400 0.094 0.000 0.810 229 E CB -0.111 29.615 29.700 0.044 0.000 0.738 229 E HN 0.840 nan 8.360 nan 0.000 0.467 230 E N -0.901 119.296 120.200 -0.005 0.000 2.160 230 E HA -0.224 4.115 4.350 -0.018 0.000 0.195 230 E C 1.341 177.789 176.600 -0.253 0.000 0.991 230 E CA 1.427 57.713 56.400 -0.189 0.000 0.810 230 E CB -0.037 29.411 29.700 -0.421 0.000 0.742 230 E HN 0.459 nan 8.360 nan 0.000 0.466 231 Y N -1.400 118.939 120.300 0.065 0.000 2.441 231 Y HA 0.077 4.616 4.550 -0.019 0.000 0.288 231 Y C 2.252 178.184 175.900 0.053 0.000 1.118 231 Y CA 0.290 58.426 58.100 0.061 0.000 1.215 231 Y CB 0.204 38.677 38.460 0.021 0.000 1.118 231 Y HN 0.158 nan 8.280 nan 0.000 0.547 232 c N -0.321 118.413 118.600 0.223 0.000 2.926 232 c HA 0.458 5.017 4.570 -0.018 0.000 0.272 232 c C 1.894 176.077 174.090 0.155 0.000 1.249 232 c CA 0.017 56.453 56.329 0.178 0.000 1.691 232 c CB -1.138 41.493 42.510 0.202 0.000 1.983 232 c HN 0.555 nan 8.230 nan 0.000 0.615 233 G N 0.478 109.353 108.800 0.126 0.000 2.829 233 G HA2 0.283 4.232 3.960 -0.018 0.000 0.173 233 G HA3 0.283 4.232 3.960 -0.018 0.000 0.173 233 G C -0.435 174.507 174.900 0.069 0.000 1.476 233 G CA -0.476 44.687 45.100 0.105 0.000 1.072 233 G HN 0.372 nan 8.290 nan 0.000 0.577 234 K N 0.098 120.526 120.400 0.046 0.000 2.524 234 K HA 0.316 4.625 4.320 -0.018 0.000 0.279 234 K C 1.109 177.706 176.600 -0.005 0.000 0.993 234 K CA 1.128 57.428 56.287 0.022 0.000 1.030 234 K CB 0.466 32.973 32.500 0.011 0.000 0.891 234 K HN 0.955 nan 8.250 nan 0.000 0.488 235 G N 1.800 110.588 108.800 -0.020 0.000 2.199 235 G HA2 -0.321 3.628 3.960 -0.018 0.000 0.254 235 G HA3 -0.321 3.628 3.960 -0.018 0.000 0.254 235 G C 0.422 175.297 174.900 -0.042 0.000 0.982 235 G CA 0.045 45.108 45.100 -0.062 0.000 0.632 235 G HN 0.768 nan 8.290 nan 0.000 0.529 236 c N 1.347 119.951 118.600 0.007 0.000 2.596 236 c HA 0.469 5.028 4.570 -0.018 0.000 0.414 236 c C 2.015 176.120 174.090 0.025 0.000 1.396 236 c CA 1.066 57.418 56.329 0.039 0.000 1.698 236 c CB 0.190 42.746 42.510 0.077 0.000 2.572 236 c HN 0.624 nan 8.230 nan 0.000 0.604 237 Q N 2.647 122.463 119.800 0.025 0.000 2.339 237 Q HA 0.135 4.464 4.340 -0.018 0.000 0.205 237 Q C 0.677 176.693 176.000 0.028 0.000 0.925 237 Q CA 0.924 56.735 55.803 0.013 0.000 0.898 237 Q CB 0.213 28.951 28.738 -0.001 0.000 1.013 237 Q HN 0.943 nan 8.270 nan 0.000 0.504 238 S N -1.520 114.208 115.700 0.046 0.000 2.578 238 S HA 0.185 4.644 4.470 -0.018 0.000 0.272 238 S C -0.935 173.708 174.600 0.071 0.000 1.145 238 S CA -0.947 57.284 58.200 0.051 0.000 0.835 238 S CB 1.351 64.574 63.200 0.039 0.000 1.104 238 S HN 0.236 nan 8.310 nan 0.000 0.458 239 Q N -0.413 119.432 119.800 0.075 0.000 2.453 239 Q HA -0.208 4.121 4.340 -0.018 0.000 0.294 239 Q C 0.553 176.622 176.000 0.114 0.000 1.295 239 Q CA 0.763 56.624 55.803 0.098 0.000 0.853 239 Q CB -2.530 26.272 28.738 0.107 0.000 1.193 239 Q HN 0.785 nan 8.270 nan 0.000 0.461 240 c N -0.467 118.192 118.600 0.099 0.000 2.500 240 c HA -0.044 4.515 4.570 -0.018 0.000 0.273 240 c C 1.202 175.345 174.090 0.088 0.000 1.428 240 c CA 0.113 56.505 56.329 0.105 0.000 1.766 240 c CB -0.186 42.382 42.510 0.097 0.000 1.817 240 c HN 0.476 nan 8.230 nan 0.000 0.543 241 D N -0.470 119.960 120.400 0.050 0.000 2.460 241 D HA 0.049 4.678 4.640 -0.018 0.000 0.229 241 D C 1.092 177.326 176.300 -0.110 0.000 1.170 241 D CA -0.114 53.828 54.000 -0.096 0.000 0.827 241 D CB -0.425 40.310 40.800 -0.107 0.000 0.973 241 D HN 0.585 nan 8.370 nan 0.000 0.496 242 Y N 1.799 122.054 120.300 -0.075 0.000 2.102 242 Y HA -0.266 4.275 4.550 -0.015 0.000 0.280 242 Y C 1.449 177.325 175.900 -0.041 0.000 1.178 242 Y CA 1.586 59.662 58.100 -0.041 0.000 1.146 242 Y CB 0.096 38.539 38.460 -0.029 0.000 0.968 242 Y HN -0.066 nan 8.280 nan 0.000 0.504 243 N N 0.715 119.388 118.700 -0.046 0.000 2.313 243 N HA 0.022 4.751 4.740 -0.018 0.000 0.207 243 N C -0.506 174.802 175.510 -0.336 0.000 1.141 243 N CA 0.186 53.188 53.050 -0.081 0.000 0.830 243 N CB 0.095 38.742 38.487 0.266 0.000 1.008 243 N HN 0.179 nan 8.380 nan 0.000 0.481 244 R N 0.436 120.557 120.500 -0.632 0.000 2.532 244 R HA 0.488 4.817 4.340 -0.018 0.000 0.272 244 R C 0.430 176.272 176.300 -0.763 0.000 1.032 244 R CA -0.471 54.979 56.100 -1.083 0.000 1.089 244 R CB 0.677 29.820 30.300 -1.930 0.000 1.098 244 R HN 0.182 nan 8.270 nan 0.000 0.526 245 c N -2.941 115.292 118.600 -0.612 0.000 3.259 245 c HA 0.880 5.439 4.570 -0.018 0.000 0.344 245 c C 0.362 174.484 174.090 0.054 0.000 1.401 245 c CA -0.080 56.132 56.329 -0.195 0.000 1.219 245 c CB 1.041 43.466 42.510 -0.141 0.000 1.521 245 c HN 1.108 nan 8.230 nan 0.000 0.455 246 G N 1.400 110.251 108.800 0.084 0.000 2.582 246 G HA2 0.012 3.961 3.960 -0.018 0.000 0.222 246 G HA3 0.012 3.961 3.960 -0.018 0.000 0.222 246 G C 0.204 175.170 174.900 0.110 0.000 1.311 246 G CA 0.574 45.735 45.100 0.101 0.000 0.915 246 G HN 1.767 nan 8.290 nan 0.000 0.528 247 K N -0.004 120.434 120.400 0.063 0.000 2.152 247 K HA -0.030 4.279 4.320 -0.018 0.000 0.206 247 K C 1.655 178.236 176.600 -0.030 0.000 1.048 247 K CA 2.100 58.398 56.287 0.018 0.000 0.933 247 K CB -0.115 32.388 32.500 0.005 0.000 0.721 247 K HN 0.583 nan 8.250 nan 0.000 0.447 248 E N 0.038 120.204 120.200 -0.057 0.000 2.511 248 E HA -0.014 4.325 4.350 -0.018 0.000 0.196 248 E C -0.315 175.861 176.600 -0.705 0.000 1.066 248 E CA 0.351 56.550 56.400 -0.333 0.000 0.871 248 E CB 0.073 29.544 29.700 -0.381 0.000 0.863 248 E HN 0.350 nan 8.360 nan 0.000 0.520 249 F N 0.169 120.089 119.950 -0.050 0.000 2.679 249 F HA 0.317 4.827 4.527 -0.027 0.000 0.354 249 F C 1.012 176.789 175.800 -0.039 0.000 1.423 249 F CA -0.489 57.479 58.000 -0.053 0.000 1.141 249 F CB 1.176 40.127 39.000 -0.082 0.000 1.168 249 F HN -0.066 nan 8.300 nan 0.000 0.530 250 G N 0.223 109.043 108.800 0.033 0.000 2.258 250 G HA2 -0.093 3.856 3.960 -0.018 0.000 0.274 250 G HA3 -0.093 3.856 3.960 -0.018 0.000 0.274 250 G C 1.277 176.201 174.900 0.040 0.000 1.021 250 G CA 0.460 45.577 45.100 0.029 0.000 0.798 250 G HN 1.471 nan 8.290 nan 0.000 0.507 251 G N -1.029 107.801 108.800 0.050 0.000 2.153 251 G HA2 -0.328 3.621 3.960 -0.018 0.000 0.252 251 G HA3 -0.328 3.621 3.960 -0.018 0.000 0.252 251 G C 0.468 175.392 174.900 0.040 0.000 0.994 251 G CA 1.292 46.416 45.100 0.040 0.000 0.698 251 G HN 1.263 nan 8.290 nan 0.000 0.521 252 K N 0.730 121.164 120.400 0.058 0.000 2.485 252 K HA 0.179 4.488 4.320 -0.018 0.000 0.277 252 K C 0.423 177.020 176.600 -0.005 0.000 0.990 252 K CA 0.479 56.782 56.287 0.026 0.000 0.994 252 K CB 0.207 32.721 32.500 0.023 0.000 0.906 252 K HN 0.536 nan 8.250 nan 0.000 0.488 253 E N 1.772 121.961 120.200 -0.019 0.000 2.227 253 E HA 0.200 4.539 4.350 -0.018 0.000 0.268 253 E C -0.487 176.071 176.600 -0.071 0.000 0.990 253 E CA -0.994 55.385 56.400 -0.035 0.000 0.856 253 E CB 1.416 31.104 29.700 -0.019 0.000 1.159 253 E HN 0.553 nan 8.360 nan 0.000 0.401 254 c N 1.876 120.414 118.600 -0.104 0.000 2.604 254 c HA 0.177 4.736 4.570 -0.018 0.000 0.396 254 c C 0.421 174.406 174.090 -0.175 0.000 1.282 254 c CA -0.474 55.740 56.329 -0.191 0.000 2.292 254 c CB -0.853 41.500 42.510 -0.262 0.000 2.633 254 c HN 0.804 nan 8.230 nan 0.000 0.620 255 H N -0.456 118.530 119.070 -0.140 0.000 2.603 255 H HA 0.268 4.814 4.556 -0.016 0.000 0.370 255 H C 0.336 175.644 175.328 -0.032 0.000 1.225 255 H CA -0.190 55.812 56.048 -0.077 0.000 1.410 255 H CB 0.114 29.821 29.762 -0.092 0.000 1.495 255 H HN 0.708 nan 8.280 nan 0.000 0.602 256 D N 0.705 121.175 120.400 0.116 0.000 2.811 256 D HA -0.249 4.380 4.640 -0.018 0.000 0.231 256 D C -0.371 175.934 176.300 0.008 0.000 1.157 256 D CA 1.299 55.351 54.000 0.087 0.000 0.716 256 D CB -1.202 39.710 40.800 0.186 0.000 1.077 256 D HN 0.931 nan 8.370 nan 0.000 0.428 257 E N -1.718 118.470 120.200 -0.019 0.000 2.539 257 E HA -0.250 4.089 4.350 -0.018 0.000 0.253 257 E C 0.397 177.007 176.600 0.018 0.000 1.145 257 E CA 0.456 56.857 56.400 0.002 0.000 0.738 257 E CB -1.095 28.620 29.700 0.025 0.000 1.308 257 E HN 0.556 nan 8.360 nan 0.000 0.409 258 L N 0.067 121.204 121.223 -0.142 0.000 2.453 258 L HA 0.174 4.503 4.340 -0.018 0.000 0.261 258 L C 0.967 177.752 176.870 -0.141 0.000 1.179 258 L CA -0.644 54.051 54.840 -0.243 0.000 0.813 258 L CB 0.588 42.407 42.059 -0.401 0.000 1.110 258 L HN 0.098 nan 8.230 nan 0.000 0.466 259 c N 0.767 119.296 118.600 -0.118 0.000 2.601 259 c HA 0.154 4.713 4.570 -0.018 0.000 0.409 259 c C 0.603 174.721 174.090 0.046 0.000 1.293 259 c CA -1.054 55.281 56.329 0.010 0.000 2.101 259 c CB 0.189 42.756 42.510 0.095 0.000 2.639 259 c HN 0.802 nan 8.230 nan 0.000 0.592 260 c N 4.849 123.480 118.600 0.052 0.000 2.246 260 c HA 0.551 5.110 4.570 -0.018 0.000 0.329 260 c C 0.979 175.123 174.090 0.090 0.000 1.221 260 c CA -0.279 56.088 56.329 0.064 0.000 1.697 260 c CB -1.294 41.227 42.510 0.018 0.000 2.312 260 c HN 1.088 nan 8.230 nan 0.000 0.509 261 S N 4.493 120.278 115.700 0.142 0.000 2.596 261 S HA 0.090 4.550 4.470 -0.018 0.000 0.260 261 S C 1.189 175.774 174.600 -0.025 0.000 1.336 261 S CA 0.238 58.462 58.200 0.040 0.000 0.993 261 S CB 0.668 63.848 63.200 -0.035 0.000 0.923 261 S HN 0.925 nan 8.310 nan 0.000 0.567 262 Q N 0.094 119.781 119.800 -0.189 0.000 2.364 262 Q HA -0.150 4.179 4.340 -0.018 0.000 0.209 262 Q C 0.483 176.325 176.000 -0.263 0.000 0.977 262 Q CA 1.493 57.128 55.803 -0.280 0.000 0.885 262 Q CB -0.580 27.887 28.738 -0.451 0.000 0.941 262 Q HN 0.880 nan 8.270 nan 0.000 0.464 263 Y N 0.328 120.698 120.300 0.117 0.000 2.466 263 Y HA 0.350 4.915 4.550 0.026 0.000 0.272 263 Y C 1.374 177.408 175.900 0.223 0.000 1.169 263 Y CA -0.015 58.203 58.100 0.196 0.000 1.285 263 Y CB 0.523 39.135 38.460 0.253 0.000 1.078 263 Y HN 0.302 nan 8.280 nan 0.000 0.523 264 G N -1.088 107.842 108.800 0.217 0.000 2.171 264 G HA2 -0.274 3.675 3.960 -0.018 0.000 0.238 264 G HA3 -0.274 3.675 3.960 -0.018 0.000 0.238 264 G C -0.572 174.192 174.900 -0.226 0.000 1.039 264 G CA -0.351 44.779 45.100 0.050 0.000 0.759 264 G HN 0.308 nan 8.290 nan 0.000 0.501 265 W N -0.808 120.544 121.300 0.086 0.000 2.666 265 W HA 0.646 5.289 4.660 -0.027 0.000 0.334 265 W C 0.552 177.158 176.519 0.145 0.000 1.051 265 W CA -1.146 56.252 57.345 0.088 0.000 1.224 265 W CB 1.247 30.800 29.460 0.156 0.000 1.405 265 W HN 0.255 nan 8.180 nan 0.000 0.513 266 c N 2.831 121.579 118.600 0.247 0.000 2.452 266 c HA 0.927 5.487 4.570 -0.018 0.000 0.379 266 c C 0.860 174.933 174.090 -0.027 0.000 1.275 266 c CA 0.118 56.486 56.329 0.065 0.000 2.056 266 c CB -0.377 42.050 42.510 -0.139 0.000 2.506 266 c HN 0.845 nan 8.230 nan 0.000 0.560 267 G N 2.578 111.222 108.800 -0.261 0.000 2.322 267 G HA2 0.385 4.334 3.960 -0.018 0.000 0.295 267 G HA3 0.385 4.334 3.960 -0.018 0.000 0.295 267 G C -0.482 174.067 174.900 -0.584 0.000 1.369 267 G CA -0.129 44.578 45.100 -0.655 0.000 0.821 267 G HN 0.627 nan 8.290 nan 0.000 0.536 268 N N -1.639 116.765 118.700 -0.493 0.000 2.143 268 N HA 0.170 4.900 4.740 -0.018 0.000 0.222 268 N C 0.911 176.546 175.510 0.208 0.000 1.264 268 N CA 0.749 53.650 53.050 -0.247 0.000 0.897 268 N CB 0.517 38.505 38.487 -0.832 0.000 1.092 268 N HN 0.781 nan 8.380 nan 0.000 0.516 269 S N -0.395 115.327 115.700 0.036 0.000 2.608 269 S HA 0.148 4.607 4.470 -0.018 0.000 0.261 269 S C 0.107 174.883 174.600 0.294 0.000 1.314 269 S CA -0.675 57.633 58.200 0.180 0.000 0.992 269 S CB 0.474 63.741 63.200 0.113 0.000 0.935 269 S HN 0.183 nan 8.310 nan 0.000 0.564 270 D N 0.181 120.676 120.400 0.158 0.000 2.583 270 D HA 0.309 4.938 4.640 -0.018 0.000 0.232 270 D C 1.450 177.844 176.300 0.156 0.000 1.128 270 D CA 2.066 56.130 54.000 0.107 0.000 0.859 270 D CB -0.143 40.671 40.800 0.024 0.000 1.169 270 D HN 1.089 nan 8.370 nan 0.000 0.481 271 G N 3.060 111.926 108.800 0.110 0.000 2.194 271 G HA2 -0.294 3.655 3.960 -0.018 0.000 0.236 271 G HA3 -0.294 3.655 3.960 -0.018 0.000 0.236 271 G C 0.873 175.739 174.900 -0.057 0.000 0.987 271 G CA 0.567 45.683 45.100 0.027 0.000 0.635 271 G HN 0.638 nan 8.290 nan 0.000 0.520 272 H N -1.193 117.940 119.070 0.105 0.000 2.506 272 H HA 0.280 4.829 4.556 -0.013 0.000 0.289 272 H C 2.280 177.668 175.328 0.100 0.000 1.009 272 H CA 1.426 57.535 56.048 0.101 0.000 1.303 272 H CB 0.167 29.984 29.762 0.091 0.000 1.453 272 H HN 0.437 nan 8.280 nan 0.000 0.526 273 c N 0.413 119.177 118.600 0.272 0.000 2.926 273 c HA 0.441 5.000 4.570 -0.018 0.000 0.272 273 c C 1.919 176.128 174.090 0.198 0.000 1.249 273 c CA 0.097 56.573 56.329 0.245 0.000 1.691 273 c CB -0.557 42.176 42.510 0.371 0.000 1.983 273 c HN 0.611 nan 8.230 nan 0.000 0.615 274 G N 0.790 109.685 108.800 0.157 0.000 2.873 274 G HA2 0.330 4.279 3.960 -0.018 0.000 0.170 274 G HA3 0.330 4.279 3.960 -0.018 0.000 0.170 274 G C -0.611 174.334 174.900 0.076 0.000 1.608 274 G CA -0.204 44.970 45.100 0.124 0.000 1.084 274 G HN 0.447 nan 8.290 nan 0.000 0.563 275 E N -0.307 119.922 120.200 0.048 0.000 2.414 275 E HA 0.386 4.725 4.350 -0.018 0.000 0.263 275 E C 0.996 177.585 176.600 -0.018 0.000 1.000 275 E CA 1.165 57.578 56.400 0.020 0.000 0.914 275 E CB 0.597 30.305 29.700 0.013 0.000 0.948 275 E HN 0.989 nan 8.360 nan 0.000 0.444 276 G N 2.127 110.912 108.800 -0.024 0.000 2.225 276 G HA2 -0.365 3.584 3.960 -0.018 0.000 0.254 276 G HA3 -0.365 3.584 3.960 -0.018 0.000 0.254 276 G C 0.585 175.454 174.900 -0.051 0.000 0.988 276 G CA -0.133 44.928 45.100 -0.065 0.000 0.625 276 G HN 0.818 nan 8.290 nan 0.000 0.527 277 c N 1.344 119.939 118.600 -0.008 0.000 2.563 277 c HA 0.431 4.990 4.570 -0.018 0.000 0.411 277 c C 2.037 176.137 174.090 0.017 0.000 1.386 277 c CA 1.191 57.532 56.329 0.020 0.000 1.703 277 c CB 0.208 42.758 42.510 0.066 0.000 2.596 277 c HN 0.630 nan 8.230 nan 0.000 0.605 278 Q N 2.536 122.347 119.800 0.018 0.000 2.339 278 Q HA 0.145 4.474 4.340 -0.018 0.000 0.205 278 Q C 0.638 176.651 176.000 0.022 0.000 0.925 278 Q CA 0.907 56.719 55.803 0.017 0.000 0.898 278 Q CB 0.207 28.955 28.738 0.017 0.000 1.013 278 Q HN 0.951 nan 8.270 nan 0.000 0.504 279 S N -1.471 114.246 115.700 0.027 0.000 2.597 279 S HA 0.159 4.618 4.470 -0.018 0.000 0.274 279 S C -1.021 173.596 174.600 0.028 0.000 1.132 279 S CA -0.985 57.229 58.200 0.024 0.000 0.835 279 S CB 1.167 64.375 63.200 0.013 0.000 1.092 279 S HN 0.231 nan 8.310 nan 0.000 0.457 280 Q N -0.425 119.391 119.800 0.027 0.000 2.435 280 Q HA -0.204 4.125 4.340 -0.018 0.000 0.312 280 Q C 0.399 176.434 176.000 0.058 0.000 1.333 280 Q CA 0.759 56.581 55.803 0.031 0.000 0.883 280 Q CB -2.460 26.286 28.738 0.013 0.000 1.170 280 Q HN 0.780 nan 8.270 nan 0.000 0.443 281 c N -1.250 117.391 118.600 0.069 0.000 2.562 281 c HA 0.036 4.595 4.570 -0.018 0.000 0.266 281 c C 1.698 175.857 174.090 0.114 0.000 1.382 281 c CA 0.359 56.750 56.329 0.104 0.000 1.742 281 c CB -0.151 42.417 42.510 0.097 0.000 1.812 281 c HN 0.516 nan 8.230 nan 0.000 0.559 282 S N -0.149 115.586 115.700 0.059 0.000 2.622 282 S HA 0.045 4.504 4.470 -0.018 0.000 0.236 282 S C 1.064 175.620 174.600 -0.073 0.000 0.956 282 S CA -0.408 57.775 58.200 -0.029 0.000 0.971 282 S CB -0.572 62.593 63.200 -0.058 0.000 0.782 282 S HN 0.696 nan 8.310 nan 0.000 0.468 283 Y N 1.369 121.595 120.300 -0.123 0.000 2.139 283 Y HA -0.246 4.293 4.550 -0.019 0.000 0.282 283 Y C 1.035 176.730 175.900 -0.342 0.000 1.179 283 Y CA 1.698 59.635 58.100 -0.271 0.000 1.161 283 Y CB -0.147 38.092 38.460 -0.369 0.000 0.970 283 Y HN 0.431 nan 8.280 nan 0.000 0.511 284 W N 0.753 122.099 121.300 0.078 0.000 3.353 284 W HA 0.187 4.832 4.660 -0.024 0.000 0.304 284 W C 0.345 176.690 176.519 -0.291 0.000 1.273 284 W CA -0.473 56.896 57.345 0.041 0.000 1.773 284 W CB 0.164 29.867 29.460 0.404 0.000 1.095 284 W HN -0.322 nan 8.180 nan 0.000 0.676 285 R N 0.868 121.122 120.500 -0.411 0.000 2.598 285 R HA 0.620 4.949 4.340 -0.018 0.000 0.279 285 R C -0.025 175.838 176.300 -0.729 0.000 0.984 285 R CA -0.727 54.829 56.100 -0.906 0.000 0.999 285 R CB 0.429 29.773 30.300 -1.593 0.000 1.114 285 R HN 0.062 nan 8.270 nan 0.000 0.493 286 c N -2.488 115.723 118.600 -0.649 0.000 3.295 286 c HA 0.914 5.473 4.570 -0.018 0.000 0.341 286 c C 0.355 174.439 174.090 -0.009 0.000 1.418 286 c CA -0.112 56.065 56.329 -0.253 0.000 1.240 286 c CB 1.131 43.559 42.510 -0.136 0.000 1.562 286 c HN 1.115 nan 8.230 nan 0.000 0.457 287 G N 1.148 109.983 108.800 0.058 0.000 2.610 287 G HA2 0.068 4.017 3.960 -0.018 0.000 0.304 287 G HA3 0.068 4.017 3.960 -0.018 0.000 0.304 287 G C -0.184 174.789 174.900 0.121 0.000 1.309 287 G CA 0.227 45.384 45.100 0.095 0.000 0.906 287 G HN 1.115 nan 8.290 nan 0.000 0.521 288 K N 0.062 120.504 120.400 0.070 0.000 2.103 288 K HA 0.025 4.335 4.320 -0.018 0.000 0.207 288 K C 1.911 178.512 176.600 0.002 0.000 1.048 288 K CA 1.899 58.205 56.287 0.031 0.000 0.930 288 K CB -0.132 32.373 32.500 0.008 0.000 0.716 288 K HN 0.462 nan 8.250 nan 0.000 0.444 289 D N -0.776 119.624 120.400 -0.001 0.000 2.371 289 D HA -0.075 4.554 4.640 -0.018 0.000 0.221 289 D C -0.050 175.945 176.300 -0.508 0.000 0.986 289 D CA 0.835 54.707 54.000 -0.214 0.000 0.899 289 D CB 0.157 40.816 40.800 -0.235 0.000 0.902 289 D HN 0.184 nan 8.370 nan 0.000 0.530 290 F N -0.593 119.327 119.950 -0.051 0.000 2.850 290 F HA 0.321 4.835 4.527 -0.022 0.000 0.329 290 F C 1.531 177.303 175.800 -0.046 0.000 1.182 290 F CA -0.448 57.518 58.000 -0.056 0.000 1.270 290 F CB 0.849 39.801 39.000 -0.080 0.000 0.979 290 F HN -0.107 nan 8.300 nan 0.000 0.506 291 G N 0.109 108.933 108.800 0.040 0.000 2.155 291 G HA2 -0.085 3.864 3.960 -0.018 0.000 0.257 291 G HA3 -0.085 3.864 3.960 -0.018 0.000 0.257 291 G C 1.219 176.139 174.900 0.032 0.000 0.983 291 G CA 0.212 45.326 45.100 0.024 0.000 0.676 291 G HN 1.350 nan 8.290 nan 0.000 0.528 292 G N -1.112 107.718 108.800 0.051 0.000 2.141 292 G HA2 -0.194 3.755 3.960 -0.018 0.000 0.231 292 G HA3 -0.194 3.755 3.960 -0.018 0.000 0.231 292 G C 0.355 175.270 174.900 0.024 0.000 0.984 292 G CA 1.053 46.173 45.100 0.032 0.000 0.660 292 G HN 1.400 nan 8.290 nan 0.000 0.525 293 R N 0.155 120.678 120.500 0.039 0.000 2.583 293 R HA 0.353 4.682 4.340 -0.018 0.000 0.274 293 R C 0.345 176.625 176.300 -0.034 0.000 0.998 293 R CA 0.181 56.279 56.100 -0.003 0.000 1.081 293 R CB 0.035 30.328 30.300 -0.012 0.000 0.940 293 R HN 0.329 nan 8.270 nan 0.000 0.413 294 L N 4.132 125.324 121.223 -0.051 0.000 2.344 294 L HA 0.367 4.696 4.340 -0.018 0.000 0.272 294 L C 0.093 176.902 176.870 -0.101 0.000 1.035 294 L CA -1.178 53.628 54.840 -0.057 0.000 0.807 294 L CB 1.705 43.739 42.059 -0.042 0.000 1.237 294 L HN 0.733 nan 8.230 nan 0.000 0.442 295 c N 0.660 119.203 118.600 -0.095 0.000 2.604 295 c HA 0.375 4.934 4.570 -0.018 0.000 0.396 295 c C 1.179 175.176 174.090 -0.155 0.000 1.282 295 c CA -0.648 55.593 56.329 -0.145 0.000 2.292 295 c CB 0.481 42.946 42.510 -0.075 0.000 2.633 295 c HN 0.864 nan 8.230 nan 0.000 0.620 296 T N -0.502 113.903 114.554 -0.247 0.000 2.824 296 T HA 0.308 4.647 4.350 -0.018 0.000 0.277 296 T C 0.276 174.902 174.700 -0.124 0.000 0.975 296 T CA -0.149 61.834 62.100 -0.195 0.000 0.966 296 T CB 0.498 69.204 68.868 -0.270 0.000 1.054 296 T HN 0.741 nan 8.240 nan 0.000 0.533 297 E N 0.384 120.543 120.200 -0.068 0.000 2.539 297 E HA -0.211 4.128 4.350 -0.018 0.000 0.253 297 E C -0.086 176.509 176.600 -0.009 0.000 1.145 297 E CA 1.129 57.515 56.400 -0.022 0.000 0.738 297 E CB -2.269 27.428 29.700 -0.004 0.000 1.308 297 E HN 0.921 nan 8.360 nan 0.000 0.409 298 D N -1.626 118.764 120.400 -0.017 0.000 2.811 298 D HA -0.235 4.394 4.640 -0.018 0.000 0.231 298 D C 0.338 176.647 176.300 0.015 0.000 1.157 298 D CA 1.335 55.334 54.000 -0.002 0.000 0.716 298 D CB -1.063 39.741 40.800 0.006 0.000 1.077 298 D HN 0.435 nan 8.370 nan 0.000 0.428 299 M N -0.068 119.542 119.600 0.015 0.000 2.241 299 M HA 0.146 4.615 4.480 -0.018 0.000 0.335 299 M C 0.964 177.305 176.300 0.069 0.000 1.122 299 M CA -0.100 55.234 55.300 0.057 0.000 1.164 299 M CB 1.040 33.690 32.600 0.084 0.000 1.459 299 M HN 0.029 nan 8.290 nan 0.000 0.461 300 c N 1.100 119.764 118.600 0.107 0.000 2.605 300 c HA 0.224 4.783 4.570 -0.018 0.000 0.404 300 c C 0.447 174.623 174.090 0.144 0.000 1.284 300 c CA -1.152 55.245 56.329 0.112 0.000 2.199 300 c CB 0.001 42.592 42.510 0.135 0.000 2.647 300 c HN 0.877 nan 8.230 nan 0.000 0.604 301 c N 4.502 123.158 118.600 0.093 0.000 2.255 301 c HA 0.569 5.129 4.570 -0.018 0.000 0.326 301 c C 0.945 175.069 174.090 0.057 0.000 1.258 301 c CA -0.287 56.090 56.329 0.081 0.000 1.676 301 c CB -1.178 41.351 42.510 0.032 0.000 2.314 301 c HN 1.093 nan 8.230 nan 0.000 0.509 302 S N 4.434 120.159 115.700 0.042 0.000 2.596 302 S HA 0.098 4.557 4.470 -0.018 0.000 0.260 302 S C 1.181 175.735 174.600 -0.077 0.000 1.336 302 S CA 0.277 58.432 58.200 -0.074 0.000 0.993 302 S CB 0.626 63.636 63.200 -0.316 0.000 0.923 302 S HN 0.912 nan 8.310 nan 0.000 0.567 303 Q N -0.137 119.541 119.800 -0.203 0.000 2.291 303 Q HA -0.134 4.195 4.340 -0.018 0.000 0.206 303 Q C 0.548 176.360 176.000 -0.312 0.000 0.976 303 Q CA 1.524 57.144 55.803 -0.305 0.000 0.875 303 Q CB -0.642 27.805 28.738 -0.485 0.000 0.927 303 Q HN 0.872 nan 8.270 nan 0.000 0.450 304 Y N 0.427 120.770 120.300 0.071 0.000 2.461 304 Y HA 0.356 4.895 4.550 -0.018 0.000 0.277 304 Y C 1.313 177.327 175.900 0.190 0.000 1.182 304 Y CA -0.037 58.161 58.100 0.163 0.000 1.276 304 Y CB 0.583 39.181 38.460 0.228 0.000 1.087 304 Y HN 0.294 nan 8.280 nan 0.000 0.519 305 G N -0.971 107.938 108.800 0.180 0.000 2.182 305 G HA2 -0.284 3.666 3.960 -0.018 0.000 0.248 305 G HA3 -0.284 3.666 3.960 -0.018 0.000 0.248 305 G C -0.542 174.238 174.900 -0.201 0.000 1.042 305 G CA -0.300 44.824 45.100 0.040 0.000 0.775 305 G HN 0.332 nan 8.290 nan 0.000 0.501 306 W N -0.883 120.450 121.300 0.055 0.000 2.666 306 W HA 0.641 5.286 4.660 -0.024 0.000 0.334 306 W C 0.558 177.202 176.519 0.210 0.000 1.051 306 W CA -1.131 56.282 57.345 0.114 0.000 1.224 306 W CB 1.267 30.811 29.460 0.140 0.000 1.405 306 W HN 0.253 nan 8.180 nan 0.000 0.513 307 c N 2.801 121.725 118.600 0.540 0.000 2.527 307 c HA 0.914 5.473 4.570 -0.018 0.000 0.396 307 c C 0.870 175.330 174.090 0.618 0.000 1.289 307 c CA 0.019 56.633 56.329 0.475 0.000 2.047 307 c CB -0.426 42.263 42.510 0.299 0.000 2.568 307 c HN 0.818 nan 8.230 nan 0.000 0.573 308 G N 1.700 110.766 108.800 0.444 0.000 2.495 308 G HA2 0.526 4.475 3.960 -0.018 0.000 0.294 308 G HA3 0.526 4.475 3.960 -0.018 0.000 0.294 308 G C -0.640 174.313 174.900 0.088 0.000 1.397 308 G CA -0.519 44.671 45.100 0.150 0.000 0.790 308 G HN 0.580 nan 8.290 nan 0.000 0.486 309 L N 0.538 121.752 121.223 -0.014 0.000 2.966 309 L HA 0.230 4.559 4.340 -0.018 0.000 0.262 309 L C 1.517 178.385 176.870 -0.003 0.000 1.165 309 L CA 0.206 55.061 54.840 0.025 0.000 0.978 309 L CB 0.637 42.719 42.059 0.038 0.000 1.337 309 L HN 0.731 nan 8.230 nan 0.000 0.563 310 T N -4.084 110.421 114.554 -0.083 0.000 2.860 310 T HA 0.047 4.386 4.350 -0.018 0.000 0.299 310 T C 0.821 175.552 174.700 0.051 0.000 1.045 310 T CA -0.505 61.569 62.100 -0.043 0.000 1.071 310 T CB 1.201 70.005 68.868 -0.106 0.000 0.985 310 T HN -0.060 nan 8.240 nan 0.000 0.537 311 D N 0.875 121.308 120.400 0.055 0.000 2.123 311 D HA -0.144 4.485 4.640 -0.018 0.000 0.196 311 D C 1.981 178.348 176.300 0.111 0.000 0.992 311 D CA 1.643 55.686 54.000 0.072 0.000 0.833 311 D CB -0.327 40.503 40.800 0.050 0.000 0.954 311 D HN 0.865 nan 8.370 nan 0.000 0.455 312 D N -0.427 120.064 120.400 0.151 0.000 2.263 312 D HA -0.183 4.446 4.640 -0.018 0.000 0.208 312 D C 1.316 177.751 176.300 0.224 0.000 0.971 312 D CA 0.956 55.064 54.000 0.180 0.000 0.867 312 D CB -0.397 40.523 40.800 0.199 0.000 0.929 312 D HN 0.292 nan 8.370 nan 0.000 0.492 313 H N -0.548 118.564 119.070 0.071 0.000 2.497 313 H HA 0.198 4.742 4.556 -0.019 0.000 0.282 313 H C 1.849 177.215 175.328 0.063 0.000 1.003 313 H CA 0.576 56.677 56.048 0.088 0.000 1.307 313 H CB 0.022 29.850 29.762 0.110 0.000 1.437 313 H HN 0.257 nan 8.280 nan 0.000 0.544 314 c N -0.004 118.701 118.600 0.175 0.000 2.780 314 c HA 0.180 4.739 4.570 -0.018 0.000 0.267 314 c C 1.375 175.503 174.090 0.064 0.000 1.266 314 c CA -0.338 56.053 56.329 0.103 0.000 1.709 314 c CB 0.260 42.822 42.510 0.087 0.000 1.975 314 c HN 0.398 nan 8.230 nan 0.000 0.582 315 E N 1.692 121.929 120.200 0.062 0.000 4.111 315 E HA 0.206 4.545 4.350 -0.018 0.000 0.312 315 E C -0.262 176.348 176.600 0.018 0.000 1.208 315 E CA -0.055 56.368 56.400 0.038 0.000 1.785 315 E CB 0.038 29.763 29.700 0.041 0.000 1.660 315 E HN 0.423 nan 8.360 nan 0.000 0.734 316 D N -0.469 119.937 120.400 0.009 0.000 2.772 316 D HA 0.138 4.767 4.640 -0.018 0.000 0.227 316 D C 0.789 177.067 176.300 -0.037 0.000 1.114 316 D CA 1.121 55.115 54.000 -0.009 0.000 0.832 316 D CB -0.201 40.596 40.800 -0.005 0.000 1.154 316 D HN 0.666 nan 8.370 nan 0.000 0.514 317 G N 1.561 110.333 108.800 -0.047 0.000 2.213 317 G HA2 -0.335 3.614 3.960 -0.018 0.000 0.236 317 G HA3 -0.335 3.614 3.960 -0.018 0.000 0.236 317 G C 0.647 175.504 174.900 -0.071 0.000 0.991 317 G CA -0.180 44.869 45.100 -0.084 0.000 0.629 317 G HN 1.084 nan 8.290 nan 0.000 0.517 318 c N 1.483 120.061 118.600 -0.036 0.000 2.563 318 c HA 0.425 4.984 4.570 -0.018 0.000 0.411 318 c C 2.063 176.146 174.090 -0.012 0.000 1.386 318 c CA 1.296 57.617 56.329 -0.012 0.000 1.703 318 c CB 0.234 42.755 42.510 0.019 0.000 2.596 318 c HN 0.637 nan 8.230 nan 0.000 0.605 319 Q N 2.513 122.310 119.800 -0.005 0.000 2.297 319 Q HA 0.147 4.476 4.340 -0.018 0.000 0.203 319 Q C 0.660 176.663 176.000 0.005 0.000 0.931 319 Q CA 0.924 56.726 55.803 -0.002 0.000 0.885 319 Q CB 0.202 28.941 28.738 0.001 0.000 0.991 319 Q HN 0.930 nan 8.270 nan 0.000 0.498 320 S N -1.274 114.433 115.700 0.012 0.000 2.567 320 S HA 0.209 4.668 4.470 -0.018 0.000 0.270 320 S C -0.992 173.618 174.600 0.018 0.000 1.152 320 S CA -0.954 57.252 58.200 0.011 0.000 0.835 320 S CB 1.449 64.652 63.200 0.005 0.000 1.115 320 S HN 0.237 nan 8.310 nan 0.000 0.459 321 Q N -0.399 119.409 119.800 0.014 0.000 2.439 321 Q HA -0.196 4.133 4.340 -0.018 0.000 0.325 321 Q C 0.211 176.229 176.000 0.030 0.000 1.372 321 Q CA 0.719 56.533 55.803 0.018 0.000 0.909 321 Q CB -2.429 26.317 28.738 0.013 0.000 1.167 321 Q HN 0.766 nan 8.270 nan 0.000 0.418 322 c N 0.100 118.717 118.600 0.028 0.000 2.573 322 c HA -0.000 4.559 4.570 -0.018 0.000 0.273 322 c C 0.710 174.820 174.090 0.033 0.000 1.346 322 c CA -0.455 55.895 56.329 0.036 0.000 1.702 322 c CB -0.592 41.935 42.510 0.028 0.000 1.751 322 c HN 0.428 nan 8.230 nan 0.000 0.583 323 D N 3.930 124.347 120.400 0.027 0.000 2.359 323 D HA 0.059 4.688 4.640 -0.018 0.000 0.273 323 D C 0.465 176.783 176.300 0.029 0.000 1.362 323 D CA 0.558 54.572 54.000 0.024 0.000 1.010 323 D CB 0.519 41.331 40.800 0.019 0.000 1.090 323 D HN 0.381 nan 8.370 nan 0.000 0.521 324 L N 2.359 123.600 121.223 0.030 0.000 2.485 324 L HA 0.234 4.564 4.340 -0.018 0.000 0.275 324 L C -1.777 175.109 176.870 0.026 0.000 1.207 324 L CA -1.259 53.600 54.840 0.032 0.000 0.855 324 L CB -1.159 40.918 42.059 0.030 0.000 1.114 324 L HN 0.090 nan 8.230 nan 0.000 0.485 325 P HA 0.106 nan 4.420 nan 0.000 0.266 325 P C -0.140 177.171 177.300 0.018 0.000 1.195 325 P CA 0.019 63.132 63.100 0.022 0.000 0.768 325 P CB 1.190 32.904 31.700 0.024 0.000 0.838 326 T N 0.000 114.564 114.554 0.016 0.000 3.816 326 T HA 0.000 4.339 4.350 -0.018 0.000 0.228 326 T CA 0.000 62.108 62.100 0.013 0.000 1.349 326 T CB 0.000 68.875 68.868 0.012 0.000 0.612 326 T HN 0.000 nan 8.240 nan 0.000 0.658