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 1eqq_1_B DATA FIRST_RESID 201 DATA SEQUENCE ASRGVNKVIL VGNLGQDPEV RYMPNGGAVA NITLATSESW RDKATGEMKE DATA SEQUENCE QTEWHRVVLF GKLAEVASEY LRKGSQVYIE GQLRTRKWTD QSGQDRYTTE DATA SEQUENCE VVVNVGGTMQ MLGGRQGGGA 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 0.000 177.587 177.584 0.006 0.000 1.274 201 A CA 0.000 52.040 52.037 0.005 0.000 0.836 201 A CB 0.000 19.002 19.000 0.004 0.000 0.831 202 S N 0.209 115.913 115.700 0.006 0.000 2.603 202 S HA 0.705 5.170 4.470 -0.009 0.000 0.268 202 S C 0.872 175.477 174.600 0.008 0.000 1.317 202 S CA -0.269 57.935 58.200 0.007 0.000 1.012 202 S CB 1.534 64.739 63.200 0.008 0.000 0.926 202 S HN 0.574 nan 8.310 nan 0.000 0.539 203 R N -0.039 120.466 120.500 0.009 0.000 2.873 203 R HA 0.645 4.979 4.340 -0.009 0.000 0.093 203 R C 0.494 176.801 176.300 0.011 0.000 0.634 203 R CA 0.621 56.727 56.100 0.010 0.000 0.452 203 R CB -0.163 30.142 30.300 0.009 0.000 0.377 203 R HN 0.984 nan 8.270 nan 0.000 0.326 204 G N 0.162 108.968 108.800 0.011 0.000 2.428 204 G HA2 -0.126 3.828 3.960 -0.009 0.000 0.202 204 G HA3 -0.126 3.828 3.960 -0.009 0.000 0.202 204 G C -1.639 173.268 174.900 0.012 0.000 1.247 204 G CA -0.311 44.796 45.100 0.011 0.000 1.020 204 G HN 0.478 nan 8.290 nan 0.000 0.529 205 V N 1.254 121.176 119.914 0.013 0.000 2.532 205 V HA 0.582 4.697 4.120 -0.009 0.000 0.294 205 V C -0.468 175.635 176.094 0.015 0.000 1.036 205 V CA -0.382 61.926 62.300 0.014 0.000 0.876 205 V CB 1.583 33.413 31.823 0.013 0.000 1.012 205 V HN 1.044 nan 8.190 nan 0.000 0.432 206 N N 4.284 122.994 118.700 0.017 0.000 2.621 206 N HA 0.413 5.147 4.740 -0.009 0.000 0.237 206 N C -0.892 174.628 175.510 0.016 0.000 0.997 206 N CA -0.389 52.672 53.050 0.018 0.000 0.918 206 N CB 1.133 39.633 38.487 0.022 0.000 1.122 206 N HN 0.731 nan 8.380 nan 0.000 0.510 207 K N 2.495 122.902 120.400 0.012 0.000 2.427 207 K HA 0.577 4.891 4.320 -0.009 0.000 0.252 207 K C -1.642 174.956 176.600 -0.003 0.000 0.931 207 K CA -0.734 55.557 56.287 0.006 0.000 0.793 207 K CB 1.487 33.993 32.500 0.009 0.000 1.211 207 K HN 0.173 nan 8.250 nan 0.000 0.426 208 V N 5.257 125.159 119.914 -0.020 0.000 2.604 208 V HA 0.529 4.643 4.120 -0.009 0.000 0.305 208 V C -0.413 175.627 176.094 -0.089 0.000 1.043 208 V CA -0.821 61.456 62.300 -0.038 0.000 0.888 208 V CB 1.679 33.483 31.823 -0.031 0.000 0.995 208 V HN 0.717 nan 8.190 nan 0.000 0.429 209 I N 5.346 125.856 120.570 -0.099 0.000 2.436 209 I HA 0.574 4.738 4.170 -0.009 0.000 0.289 209 I C -1.042 174.959 176.117 -0.194 0.000 1.010 209 I CA -0.458 60.746 61.300 -0.160 0.000 1.098 209 I CB 1.915 39.885 38.000 -0.050 0.000 1.266 209 I HN 0.363 nan 8.210 nan 0.000 0.434 210 L N 6.649 127.688 121.223 -0.308 0.000 2.422 210 L HA 0.630 4.964 4.340 -0.009 0.000 0.264 210 L C -1.126 175.619 176.870 -0.208 0.000 0.984 210 L CA -0.909 53.763 54.840 -0.280 0.000 0.819 210 L CB 2.656 44.496 42.059 -0.365 0.000 1.330 210 L HN 0.184 nan 8.230 nan 0.000 0.410 211 V N 1.609 121.453 119.914 -0.117 0.000 2.409 211 V HA 0.903 5.018 4.120 -0.009 0.000 0.290 211 V C 0.102 176.150 176.094 -0.076 0.000 1.017 211 V CA -0.189 62.098 62.300 -0.021 0.000 0.841 211 V CB 1.438 33.288 31.823 0.044 0.000 1.003 211 V HN 0.955 nan 8.190 nan 0.000 0.426 212 G N 3.905 112.662 108.800 -0.071 0.000 2.600 212 G HA2 0.454 4.409 3.960 -0.009 0.000 0.293 212 G HA3 0.454 4.409 3.960 -0.009 0.000 0.293 212 G C -1.663 173.211 174.900 -0.043 0.000 1.408 212 G CA -0.887 44.163 45.100 -0.083 0.000 0.782 212 G HN 0.572 nan 8.290 nan 0.000 0.482 213 N N -0.463 118.210 118.700 -0.046 0.000 2.399 213 N HA 0.517 5.251 4.740 -0.009 0.000 0.295 213 N C -0.830 174.711 175.510 0.051 0.000 1.048 213 N CA -0.729 52.321 53.050 0.000 0.000 0.886 213 N CB 2.256 40.741 38.487 -0.003 0.000 1.185 213 N HN 0.186 nan 8.380 nan 0.000 0.487 214 L N 1.133 122.407 121.223 0.084 0.000 2.453 214 L HA 0.178 4.513 4.340 -0.009 0.000 0.272 214 L C 1.679 178.684 176.870 0.225 0.000 1.182 214 L CA 0.524 55.450 54.840 0.144 0.000 0.858 214 L CB 0.435 42.550 42.059 0.095 0.000 1.120 214 L HN 0.831 nan 8.230 nan 0.000 0.474 215 G N 1.858 110.904 108.800 0.411 0.000 2.887 215 G HA2 0.116 4.070 3.960 -0.009 0.000 0.211 215 G HA3 0.116 4.070 3.960 -0.009 0.000 0.211 215 G C 0.204 175.198 174.900 0.157 0.000 1.152 215 G CA 0.090 45.480 45.100 0.484 0.000 0.769 215 G HN 0.656 nan 8.290 nan 0.000 0.541 216 Q N 0.208 120.065 119.800 0.094 0.000 2.379 216 Q HA 0.469 4.803 4.340 -0.009 0.000 0.278 216 Q C -1.811 174.208 176.000 0.032 0.000 1.068 216 Q CA -0.954 54.861 55.803 0.021 0.000 0.816 216 Q CB 1.532 30.249 28.738 -0.035 0.000 1.387 216 Q HN -0.079 nan 8.270 nan 0.000 0.413 217 D N 2.077 122.488 120.400 0.018 0.000 2.341 217 D HA 0.122 4.756 4.640 -0.009 0.000 0.235 217 D C -2.256 174.048 176.300 0.007 0.000 1.265 217 D CA -0.438 53.572 54.000 0.017 0.000 0.888 217 D CB 0.443 41.249 40.800 0.010 0.000 1.192 217 D HN 0.347 nan 8.370 nan 0.000 0.462 218 P HA 0.113 nan 4.420 nan 0.000 0.276 218 P C -1.000 176.287 177.300 -0.022 0.000 1.243 218 P CA -0.035 63.057 63.100 -0.013 0.000 0.768 218 P CB 0.505 32.195 31.700 -0.017 0.000 0.856 219 E N 3.503 123.683 120.200 -0.034 0.000 2.052 219 E HA 0.265 4.610 4.350 -0.009 0.000 0.283 219 E C -1.094 175.474 176.600 -0.053 0.000 1.071 219 E CA -0.455 55.922 56.400 -0.038 0.000 0.851 219 E CB 0.351 30.024 29.700 -0.045 0.000 1.066 219 E HN 0.123 nan 8.360 nan 0.000 0.396 220 V N 5.210 125.102 119.914 -0.037 0.000 2.581 220 V HA 0.574 4.688 4.120 -0.009 0.000 0.303 220 V C 0.109 176.184 176.094 -0.032 0.000 1.041 220 V CA -0.722 61.538 62.300 -0.068 0.000 0.907 220 V CB 1.803 33.602 31.823 -0.040 0.000 0.994 220 V HN 0.717 nan 8.190 nan 0.000 0.442 221 R N 2.271 122.694 120.500 -0.127 0.000 2.869 221 R HA 0.696 5.031 4.340 -0.009 0.000 0.263 221 R C -2.016 174.176 176.300 -0.180 0.000 1.066 221 R CA -0.895 55.192 56.100 -0.021 0.000 0.960 221 R CB 2.290 32.580 30.300 -0.015 0.000 1.221 221 R HN 0.615 nan 8.270 nan 0.000 0.474 222 Y N 2.034 122.341 120.300 0.011 0.000 2.301 222 Y HA 0.355 4.897 4.550 -0.012 0.000 0.325 222 Y C -0.561 175.348 175.900 0.014 0.000 1.103 222 Y CA -0.860 57.250 58.100 0.016 0.000 1.182 222 Y CB 1.732 40.196 38.460 0.007 0.000 1.139 222 Y HN 0.346 nan 8.280 nan 0.000 0.443 223 M N 3.073 122.741 119.600 0.114 0.000 2.267 223 M HA 0.538 5.012 4.480 -0.009 0.000 0.289 223 M C -3.211 173.120 176.300 0.053 0.000 1.043 223 M CA -1.985 53.361 55.300 0.076 0.000 0.928 223 M CB 2.795 35.423 32.600 0.048 0.000 1.613 223 M HN 0.252 nan 8.290 nan 0.000 0.450 224 P HA 0.181 nan 4.420 nan 0.000 0.235 224 P C -0.705 176.638 177.300 0.070 0.000 1.765 224 P CA 0.295 63.424 63.100 0.048 0.000 1.034 224 P CB -0.518 31.199 31.700 0.029 0.000 1.984 225 N N 0.285 119.053 118.700 0.113 0.000 2.829 225 N HA -0.140 4.594 4.740 -0.009 0.000 0.250 225 N C 0.823 176.450 175.510 0.196 0.000 1.090 225 N CA 1.377 54.507 53.050 0.134 0.000 0.781 225 N CB -1.897 36.617 38.487 0.044 0.000 1.124 225 N HN 0.576 nan 8.380 nan 0.000 0.559 226 G N -1.319 107.626 108.800 0.241 0.000 3.858 226 G HA2 0.250 4.204 3.960 -0.009 0.000 0.164 226 G HA3 0.250 4.204 3.960 -0.009 0.000 0.164 226 G C 0.759 175.750 174.900 0.152 0.000 1.116 226 G CA 0.391 45.648 45.100 0.261 0.000 0.830 226 G HN 0.386 nan 8.290 nan 0.000 0.666 227 G N 1.386 110.243 108.800 0.095 0.000 3.374 227 G HA2 0.478 4.432 3.960 -0.009 0.000 0.252 227 G HA3 0.478 4.432 3.960 -0.009 0.000 0.252 227 G C 0.936 175.840 174.900 0.006 0.000 1.326 227 G CA 0.766 45.889 45.100 0.038 0.000 1.133 227 G HN 1.137 nan 8.290 nan 0.000 0.528 228 A N -0.477 122.285 122.820 -0.097 0.000 2.583 228 A HA 0.192 4.506 4.320 -0.009 0.000 0.254 228 A C 0.144 177.642 177.584 -0.144 0.000 0.960 228 A CA 0.628 52.430 52.037 -0.392 0.000 0.904 228 A CB 0.135 18.808 19.000 -0.544 0.000 0.827 228 A HN 0.803 nan 8.150 nan 0.000 0.450 229 V N 3.034 122.837 119.914 -0.186 0.000 2.509 229 V HA 0.554 4.669 4.120 -0.009 0.000 0.289 229 V C 0.454 176.442 176.094 -0.177 0.000 1.026 229 V CA -0.083 62.169 62.300 -0.080 0.000 0.872 229 V CB 1.113 32.976 31.823 0.066 0.000 1.017 229 V HN 1.473 nan 8.190 nan 0.000 0.436 230 A N 3.668 126.358 122.820 -0.216 0.000 2.316 230 A HA 0.769 5.083 4.320 -0.009 0.000 0.284 230 A C 0.100 177.577 177.584 -0.178 0.000 1.115 230 A CA -0.373 51.558 52.037 -0.177 0.000 0.812 230 A CB 0.309 19.218 19.000 -0.153 0.000 1.064 230 A HN 0.835 nan 8.150 nan 0.000 0.489 231 N N 1.084 119.712 118.700 -0.120 0.000 2.813 231 N HA 0.291 5.025 4.740 -0.009 0.000 0.282 231 N C -0.386 175.089 175.510 -0.057 0.000 1.748 231 N CA -0.256 52.735 53.050 -0.098 0.000 0.860 231 N CB 0.701 39.139 38.487 -0.082 0.000 1.204 231 N HN 0.739 nan 8.380 nan 0.000 0.490 232 I N -2.028 118.512 120.570 -0.050 0.000 2.662 232 I HA 0.484 4.648 4.170 -0.009 0.000 0.291 232 I C -0.398 175.737 176.117 0.030 0.000 1.046 232 I CA -0.024 61.272 61.300 -0.007 0.000 1.361 232 I CB 1.203 39.200 38.000 -0.005 0.000 1.429 232 I HN -0.024 nan 8.210 nan 0.000 0.558 233 T N 7.427 122.030 114.554 0.082 0.000 2.842 233 T HA 0.463 4.808 4.350 -0.009 0.000 0.308 233 T C 0.021 174.897 174.700 0.293 0.000 1.041 233 T CA -0.409 61.794 62.100 0.171 0.000 0.964 233 T CB 0.557 69.508 68.868 0.140 0.000 0.972 233 T HN 0.399 nan 8.240 nan 0.000 0.460 234 L N 2.421 123.792 121.223 0.247 0.000 2.439 234 L HA 0.737 5.071 4.340 -0.009 0.000 0.261 234 L C 0.386 177.362 176.870 0.177 0.000 1.153 234 L CA -0.758 54.189 54.840 0.178 0.000 0.808 234 L CB 0.902 42.980 42.059 0.033 0.000 1.126 234 L HN 0.621 nan 8.230 nan 0.000 0.460 235 A N 0.993 123.722 122.820 -0.151 0.000 2.357 235 A HA 0.603 4.918 4.320 -0.009 0.000 0.295 235 A C -0.275 177.091 177.584 -0.362 0.000 1.121 235 A CA -0.506 51.135 52.037 -0.661 0.000 0.742 235 A CB 1.230 19.294 19.000 -1.560 0.000 1.181 235 A HN 0.681 nan 8.150 nan 0.000 0.454 236 T N -0.388 114.045 114.554 -0.201 0.000 2.944 236 T HA 0.852 5.196 4.350 -0.009 0.000 0.284 236 T C 0.085 174.698 174.700 -0.145 0.000 1.010 236 T CA -0.547 61.487 62.100 -0.111 0.000 1.025 236 T CB 1.433 70.308 68.868 0.011 0.000 1.079 236 T HN 0.650 nan 8.240 nan 0.000 0.516 237 S N 0.406 116.056 115.700 -0.085 0.000 2.564 237 S HA 0.599 5.064 4.470 -0.009 0.000 0.274 237 S C -1.346 173.262 174.600 0.012 0.000 1.124 237 S CA -1.059 57.109 58.200 -0.055 0.000 0.869 237 S CB 1.805 64.964 63.200 -0.069 0.000 1.105 237 S HN 0.826 nan 8.310 nan 0.000 0.472 238 E N 1.437 121.681 120.200 0.073 0.000 2.317 238 E HA 0.405 4.749 4.350 -0.009 0.000 0.270 238 E C -0.802 175.981 176.600 0.304 0.000 0.899 238 E CA -0.389 56.093 56.400 0.136 0.000 0.814 238 E CB 1.875 31.635 29.700 0.100 0.000 1.296 238 E HN 0.645 nan 8.360 nan 0.000 0.404 239 S N 2.225 118.087 115.700 0.269 0.000 2.718 239 S HA 0.805 5.269 4.470 -0.009 0.000 0.292 239 S C -0.775 174.171 174.600 0.577 0.000 1.125 239 S CA -0.565 57.810 58.200 0.293 0.000 1.013 239 S CB 0.997 64.197 63.200 -0.000 0.000 1.192 239 S HN 0.660 nan 8.310 nan 0.000 0.535 240 W N -1.718 119.578 121.300 -0.007 0.000 3.536 240 W HA 0.476 5.130 4.660 -0.010 0.000 0.301 240 W C -1.976 174.541 176.519 -0.003 0.000 1.092 240 W CA -1.083 56.258 57.345 -0.005 0.000 1.070 240 W CB 0.009 29.466 29.460 -0.005 0.000 1.335 240 W HN 0.727 nan 8.180 nan 0.000 0.565 241 R N 2.547 123.020 120.500 -0.044 0.000 2.347 241 R HA 0.230 4.564 4.340 -0.009 0.000 0.304 241 R C -0.053 176.213 176.300 -0.056 0.000 1.072 241 R CA -0.445 55.576 56.100 -0.132 0.000 0.980 241 R CB 0.446 30.732 30.300 -0.024 0.000 0.986 241 R HN 0.364 nan 8.270 nan 0.000 0.448 242 D N 2.466 122.767 120.400 -0.166 0.000 2.425 242 D HA -0.024 4.610 4.640 -0.009 0.000 0.247 242 D C 0.261 176.613 176.300 0.087 0.000 1.147 242 D CA 0.194 54.234 54.000 0.067 0.000 0.879 242 D CB 0.970 41.783 40.800 0.022 0.000 1.179 242 D HN 0.417 nan 8.370 nan 0.000 0.456 243 K N 2.675 123.161 120.400 0.143 0.000 2.103 243 K HA -0.018 4.296 4.320 -0.009 0.000 0.204 243 K C 1.606 178.240 176.600 0.058 0.000 1.052 243 K CA 1.114 57.454 56.287 0.089 0.000 0.945 243 K CB 0.063 32.617 32.500 0.091 0.000 0.722 243 K HN 0.430 nan 8.250 nan 0.000 0.443 244 A N 1.066 123.923 122.820 0.063 0.000 2.238 244 A HA -0.045 4.269 4.320 -0.009 0.000 0.208 244 A C 1.855 179.456 177.584 0.029 0.000 1.177 244 A CA 1.422 53.484 52.037 0.043 0.000 0.804 244 A CB -0.366 18.662 19.000 0.046 0.000 0.823 244 A HN 0.429 nan 8.150 nan 0.000 0.482 245 T N -6.935 107.633 114.554 0.023 0.000 2.992 245 T HA 0.396 4.740 4.350 -0.009 0.000 0.255 245 T C 1.434 176.132 174.700 -0.004 0.000 0.938 245 T CA 1.155 63.258 62.100 0.006 0.000 0.895 245 T CB -0.010 68.856 68.868 -0.003 0.000 1.221 245 T HN 1.615 nan 8.240 nan 0.000 0.512 246 G N 1.449 110.248 108.800 -0.002 0.000 2.168 246 G HA2 -0.230 3.724 3.960 -0.009 0.000 0.263 246 G HA3 -0.230 3.724 3.960 -0.009 0.000 0.263 246 G C -0.129 174.751 174.900 -0.034 0.000 0.977 246 G CA 0.541 45.635 45.100 -0.009 0.000 0.659 246 G HN 0.708 nan 8.290 nan 0.000 0.533 247 E N -1.103 119.065 120.200 -0.053 0.000 2.330 247 E HA 0.637 4.981 4.350 -0.009 0.000 0.256 247 E C 0.311 176.825 176.600 -0.144 0.000 1.146 247 E CA -0.983 55.368 56.400 -0.081 0.000 0.945 247 E CB 0.626 30.281 29.700 -0.074 0.000 1.182 247 E HN 0.191 nan 8.360 nan 0.000 0.480 248 M N 1.281 120.783 119.600 -0.162 0.000 2.249 248 M HA 0.209 4.684 4.480 -0.009 0.000 0.351 248 M C -0.765 175.324 176.300 -0.352 0.000 1.180 248 M CA 0.596 55.752 55.300 -0.241 0.000 1.127 248 M CB 0.550 33.050 32.600 -0.167 0.000 1.546 248 M HN 0.187 nan 8.290 nan 0.000 0.461 249 K N 1.972 121.998 120.400 -0.624 0.000 2.433 249 K HA 0.597 4.912 4.320 -0.009 0.000 0.252 249 K C -1.533 174.562 176.600 -0.841 0.000 1.015 249 K CA -0.823 54.970 56.287 -0.823 0.000 0.860 249 K CB 1.997 33.695 32.500 -1.338 0.000 1.359 249 K HN 0.700 nan 8.250 nan 0.000 0.452 250 E N 1.888 121.750 120.200 -0.562 0.000 2.651 250 E HA -0.007 4.337 4.350 -0.009 0.000 0.360 250 E C -1.850 174.798 176.600 0.080 0.000 0.932 250 E CA -0.152 56.143 56.400 -0.174 0.000 0.761 250 E CB 1.462 31.091 29.700 -0.118 0.000 1.462 250 E HN 0.478 nan 8.360 nan 0.000 0.392 251 Q N 2.290 122.298 119.800 0.346 0.000 2.259 251 Q HA 0.413 4.748 4.340 -0.009 0.000 0.249 251 Q C -0.942 175.122 176.000 0.108 0.000 0.914 251 Q CA -0.105 55.839 55.803 0.235 0.000 0.904 251 Q CB 1.240 30.128 28.738 0.250 0.000 1.213 251 Q HN 0.527 nan 8.270 nan 0.000 0.428 252 T N 0.601 115.175 114.554 0.033 0.000 2.965 252 T HA 0.332 4.677 4.350 -0.009 0.000 0.306 252 T C -0.546 174.041 174.700 -0.188 0.000 0.991 252 T CA -1.020 61.018 62.100 -0.104 0.000 1.001 252 T CB 1.430 70.180 68.868 -0.197 0.000 0.984 252 T HN 0.433 nan 8.240 nan 0.000 0.446 253 E N 2.239 122.330 120.200 -0.182 0.000 2.373 253 E HA 0.187 4.531 4.350 -0.009 0.000 0.267 253 E C -1.105 175.270 176.600 -0.375 0.000 1.032 253 E CA -0.165 56.098 56.400 -0.229 0.000 0.889 253 E CB 0.808 30.348 29.700 -0.267 0.000 0.984 253 E HN 0.738 nan 8.360 nan 0.000 0.425 254 W N 2.303 123.472 121.300 -0.218 0.000 2.362 254 W HA 0.186 4.847 4.660 0.002 0.000 0.316 254 W C -0.154 176.236 176.519 -0.215 0.000 1.024 254 W CA -0.605 56.674 57.345 -0.109 0.000 1.270 254 W CB 0.684 30.108 29.460 -0.062 0.000 1.273 254 W HN 0.429 nan 8.180 nan 0.000 0.424 255 H N 1.648 120.808 119.070 0.151 0.000 2.481 255 H HA 0.468 5.018 4.556 -0.010 0.000 0.339 255 H C 0.160 175.542 175.328 0.089 0.000 1.131 255 H CA -0.712 55.382 56.048 0.076 0.000 1.301 255 H CB 1.039 30.808 29.762 0.010 0.000 1.476 255 H HN 0.103 nan 8.280 nan 0.000 0.529 256 R N 2.665 123.251 120.500 0.143 0.000 2.471 256 R HA 0.263 4.597 4.340 -0.009 0.000 0.292 256 R C -0.810 175.521 176.300 0.052 0.000 1.192 256 R CA -0.490 55.661 56.100 0.084 0.000 1.257 256 R CB 0.441 30.771 30.300 0.050 0.000 1.130 256 R HN 0.313 nan 8.270 nan 0.000 0.558 257 V N 2.171 122.104 119.914 0.033 0.000 2.953 257 V HA 0.286 4.400 4.120 -0.009 0.000 0.304 257 V C 0.519 176.557 176.094 -0.093 0.000 1.073 257 V CA -0.531 61.752 62.300 -0.029 0.000 1.064 257 V CB 1.883 33.679 31.823 -0.045 0.000 1.047 257 V HN 0.290 nan 8.190 nan 0.000 0.478 258 V N 4.515 124.327 119.914 -0.169 0.000 2.524 258 V HA 0.428 4.543 4.120 -0.009 0.000 0.297 258 V C -0.370 175.407 176.094 -0.528 0.000 1.035 258 V CA -0.318 61.782 62.300 -0.334 0.000 0.867 258 V CB 1.461 33.080 31.823 -0.339 0.000 1.004 258 V HN 0.621 nan 8.190 nan 0.000 0.426 259 L N 4.562 125.474 121.223 -0.518 0.000 2.387 259 L HA 0.749 5.084 4.340 -0.009 0.000 0.266 259 L C -0.775 175.691 176.870 -0.673 0.000 1.059 259 L CA -0.336 54.234 54.840 -0.450 0.000 0.801 259 L CB 1.363 43.293 42.059 -0.215 0.000 1.223 259 L HN 0.413 nan 8.230 nan 0.000 0.456 260 F N -1.149 118.775 119.950 -0.044 0.000 2.692 260 F HA 0.681 5.203 4.527 -0.008 0.000 0.320 260 F C 0.895 176.668 175.800 -0.045 0.000 1.123 260 F CA -0.208 57.761 58.000 -0.052 0.000 0.961 260 F CB 0.766 39.746 39.000 -0.034 0.000 1.383 260 F HN 0.645 nan 8.300 nan 0.000 0.483 261 G N 1.338 110.256 108.800 0.197 0.000 2.602 261 G HA2 -0.406 3.548 3.960 -0.009 0.000 0.317 261 G HA3 -0.406 3.548 3.960 -0.009 0.000 0.317 261 G C 1.245 176.179 174.900 0.056 0.000 1.327 261 G CA 0.926 46.081 45.100 0.092 0.000 0.971 261 G HN 0.950 nan 8.290 nan 0.000 0.540 262 K N -0.887 119.547 120.400 0.056 0.000 2.015 262 K HA -0.184 4.130 4.320 -0.009 0.000 0.220 262 K C 2.770 179.393 176.600 0.038 0.000 1.055 262 K CA 2.367 58.684 56.287 0.050 0.000 0.951 262 K CB -0.391 32.142 32.500 0.055 0.000 0.725 262 K HN 0.323 nan 8.250 nan 0.000 0.449 263 L N 0.676 121.923 121.223 0.039 0.000 2.034 263 L HA -0.257 4.077 4.340 -0.009 0.000 0.217 263 L C 2.695 179.557 176.870 -0.013 0.000 1.077 263 L CA 2.196 57.050 54.840 0.022 0.000 0.769 263 L CB -1.948 40.121 42.059 0.017 0.000 0.890 263 L HN 0.435 nan 8.230 nan 0.000 0.435 264 A N -0.193 122.606 122.820 -0.034 0.000 1.873 264 A HA -0.253 4.061 4.320 -0.009 0.000 0.218 264 A C 2.214 179.745 177.584 -0.089 0.000 1.193 264 A CA 1.991 53.972 52.037 -0.093 0.000 0.629 264 A CB -0.577 18.355 19.000 -0.113 0.000 0.826 264 A HN 0.554 nan 8.150 nan 0.000 0.447 265 E N -0.390 119.775 120.200 -0.057 0.000 2.023 265 E HA -0.158 4.186 4.350 -0.009 0.000 0.196 265 E C 2.067 178.645 176.600 -0.037 0.000 1.003 265 E CA 1.490 57.876 56.400 -0.023 0.000 0.809 265 E CB -0.550 29.173 29.700 0.037 0.000 0.755 265 E HN 0.400 nan 8.360 nan 0.000 0.449 266 V N 1.985 121.899 119.914 0.001 0.000 2.231 266 V HA -0.373 3.741 4.120 -0.009 0.000 0.250 266 V C 2.492 178.586 176.094 0.000 0.000 1.058 266 V CA 2.156 64.478 62.300 0.038 0.000 1.022 266 V CB -1.149 30.732 31.823 0.097 0.000 0.640 266 V HN 0.374 nan 8.190 nan 0.000 0.445 267 A N -0.366 122.454 122.820 -0.001 0.000 1.884 267 A HA -0.352 3.962 4.320 -0.009 0.000 0.219 267 A C 2.574 180.132 177.584 -0.043 0.000 1.197 267 A CA 2.988 55.020 52.037 -0.009 0.000 0.637 267 A CB -1.189 17.791 19.000 -0.033 0.000 0.827 267 A HN 0.546 nan 8.150 nan 0.000 0.450 268 S N -0.434 115.224 115.700 -0.070 0.000 2.365 268 S HA -0.227 4.237 4.470 -0.009 0.000 0.225 268 S C 1.886 176.397 174.600 -0.150 0.000 1.039 268 S CA 1.848 60.002 58.200 -0.075 0.000 1.033 268 S CB -0.480 62.700 63.200 -0.033 0.000 0.887 268 S HN 0.678 nan 8.310 nan 0.000 0.447 269 E N -1.259 118.754 120.200 -0.311 0.000 2.208 269 E HA -0.075 4.269 4.350 -0.009 0.000 0.193 269 E C 0.782 176.898 176.600 -0.808 0.000 0.988 269 E CA 0.980 56.983 56.400 -0.662 0.000 0.828 269 E CB -0.035 29.022 29.700 -1.072 0.000 0.763 269 E HN 0.732 nan 8.360 nan 0.000 0.478 270 Y N -0.602 119.714 120.300 0.025 0.000 2.610 270 Y HA 0.317 4.862 4.550 -0.008 0.000 0.254 270 Y C 0.395 176.307 175.900 0.019 0.000 1.110 270 Y CA -0.371 57.741 58.100 0.021 0.000 1.238 270 Y CB 0.710 39.182 38.460 0.020 0.000 1.322 270 Y HN -0.142 nan 8.280 nan 0.000 0.547 271 L N 2.768 124.046 121.223 0.091 0.000 2.257 271 L HA 0.469 4.803 4.340 -0.009 0.000 0.290 271 L C -0.337 176.561 176.870 0.047 0.000 1.044 271 L CA -0.398 54.483 54.840 0.069 0.000 0.810 271 L CB 0.490 42.574 42.059 0.043 0.000 1.193 271 L HN -0.035 nan 8.230 nan 0.000 0.425 272 R N 2.665 123.198 120.500 0.055 0.000 2.892 272 R HA 0.351 4.686 4.340 -0.009 0.000 0.265 272 R C -0.657 175.672 176.300 0.048 0.000 1.025 272 R CA -1.191 54.937 56.100 0.045 0.000 0.982 272 R CB 1.400 31.728 30.300 0.047 0.000 1.185 272 R HN 0.394 nan 8.270 nan 0.000 0.484 273 K N 0.315 120.742 120.400 0.045 0.000 2.543 273 K HA -0.053 4.261 4.320 -0.009 0.000 0.279 273 K C 0.772 177.409 176.600 0.060 0.000 1.001 273 K CA 1.844 58.165 56.287 0.057 0.000 1.088 273 K CB -0.051 32.478 32.500 0.049 0.000 0.863 273 K HN 0.769 nan 8.250 nan 0.000 0.488 274 G N 2.132 110.977 108.800 0.075 0.000 2.225 274 G HA2 -0.285 3.670 3.960 -0.009 0.000 0.254 274 G HA3 -0.285 3.670 3.960 -0.009 0.000 0.254 274 G C 0.130 175.060 174.900 0.049 0.000 0.988 274 G CA 0.309 45.447 45.100 0.063 0.000 0.625 274 G HN 0.670 nan 8.290 nan 0.000 0.527 275 S N 0.222 115.952 115.700 0.050 0.000 2.569 275 S HA 0.387 4.851 4.470 -0.009 0.000 0.274 275 S C 0.306 174.929 174.600 0.038 0.000 1.353 275 S CA 0.467 58.694 58.200 0.045 0.000 1.023 275 S CB 1.343 64.574 63.200 0.051 0.000 0.876 275 S HN 0.614 nan 8.310 nan 0.000 0.540 276 Q N 1.583 121.403 119.800 0.033 0.000 2.341 276 Q HA 0.563 4.897 4.340 -0.009 0.000 0.268 276 Q C -1.059 174.963 176.000 0.037 0.000 1.013 276 Q CA -0.642 55.176 55.803 0.026 0.000 0.798 276 Q CB 1.020 29.769 28.738 0.019 0.000 1.253 276 Q HN 0.611 nan 8.270 nan 0.000 0.457 277 V N 1.288 121.222 119.914 0.032 0.000 3.046 277 V HA 0.618 4.732 4.120 -0.009 0.000 0.316 277 V C -1.491 174.642 176.094 0.065 0.000 1.104 277 V CA -1.001 61.330 62.300 0.052 0.000 1.006 277 V CB 1.676 33.516 31.823 0.029 0.000 1.058 277 V HN 0.766 nan 8.190 nan 0.000 0.440 278 Y N 3.267 123.551 120.300 -0.026 0.000 2.328 278 Y HA 0.798 5.343 4.550 -0.009 0.000 0.333 278 Y C -0.938 174.942 175.900 -0.032 0.000 0.958 278 Y CA -1.203 56.876 58.100 -0.034 0.000 1.167 278 Y CB 1.238 39.684 38.460 -0.025 0.000 1.151 278 Y HN 0.635 nan 8.280 nan 0.000 0.470 279 I N 5.548 125.730 120.570 -0.647 0.000 2.562 279 I HA 0.300 4.465 4.170 -0.009 0.000 0.301 279 I C 0.071 175.771 176.117 -0.695 0.000 1.003 279 I CA -0.655 60.345 61.300 -0.499 0.000 1.127 279 I CB 1.927 39.762 38.000 -0.275 0.000 1.304 279 I HN 0.749 nan 8.210 nan 0.000 0.446 280 E N 2.588 122.545 120.200 -0.404 0.000 3.157 280 E HA 0.310 4.654 4.350 -0.009 0.000 0.203 280 E C 0.583 177.117 176.600 -0.111 0.000 0.982 280 E CA -0.281 55.963 56.400 -0.260 0.000 1.217 280 E CB 0.907 30.550 29.700 -0.094 0.000 1.123 280 E HN 0.903 nan 8.360 nan 0.000 0.457 281 G N 0.939 109.672 108.800 -0.112 0.000 2.468 281 G HA2 0.125 4.080 3.960 -0.009 0.000 0.264 281 G HA3 0.125 4.080 3.960 -0.009 0.000 0.264 281 G C -0.097 174.789 174.900 -0.024 0.000 1.460 281 G CA -0.119 44.953 45.100 -0.047 0.000 1.060 281 G HN 0.277 nan 8.290 nan 0.000 0.543 282 Q N -1.603 118.199 119.800 0.003 0.000 2.416 282 Q HA 0.575 4.909 4.340 -0.009 0.000 0.281 282 Q C -1.054 174.963 176.000 0.028 0.000 1.067 282 Q CA -0.996 54.816 55.803 0.016 0.000 0.809 282 Q CB 1.911 30.666 28.738 0.029 0.000 1.418 282 Q HN 0.357 nan 8.270 nan 0.000 0.411 283 L N 2.015 123.255 121.223 0.029 0.000 2.490 283 L HA 0.277 4.611 4.340 -0.009 0.000 0.274 283 L C 0.250 177.151 176.870 0.051 0.000 1.201 283 L CA 0.177 55.041 54.840 0.039 0.000 0.869 283 L CB 0.307 42.387 42.059 0.035 0.000 1.123 283 L HN 0.643 nan 8.230 nan 0.000 0.484 284 R N 2.424 122.962 120.500 0.063 0.000 2.921 284 R HA 0.201 4.535 4.340 -0.009 0.000 0.269 284 R C -1.365 174.992 176.300 0.095 0.000 1.696 284 R CA -0.379 55.767 56.100 0.077 0.000 1.161 284 R CB 1.138 31.491 30.300 0.089 0.000 1.337 284 R HN 0.609 nan 8.270 nan 0.000 0.496 285 T N 5.147 119.757 114.554 0.092 0.000 2.779 285 T HA 0.278 4.622 4.350 -0.009 0.000 0.296 285 T C 0.302 175.085 174.700 0.137 0.000 0.938 285 T CA -0.239 61.933 62.100 0.120 0.000 1.119 285 T CB 0.418 69.343 68.868 0.095 0.000 0.891 285 T HN 0.491 nan 8.240 nan 0.000 0.526 286 R N 2.139 122.756 120.500 0.195 0.000 2.534 286 R HA 0.522 4.856 4.340 -0.009 0.000 0.301 286 R C -0.681 175.789 176.300 0.283 0.000 0.961 286 R CA -1.117 55.104 56.100 0.201 0.000 0.871 286 R CB 1.574 31.983 30.300 0.182 0.000 1.170 286 R HN 0.382 nan 8.270 nan 0.000 0.446 287 K N 4.817 125.332 120.400 0.193 0.000 2.205 287 K HA 0.254 4.568 4.320 -0.009 0.000 0.279 287 K C -1.245 175.485 176.600 0.218 0.000 1.027 287 K CA -0.489 55.877 56.287 0.131 0.000 0.932 287 K CB 0.785 33.309 32.500 0.039 0.000 1.032 287 K HN 0.782 nan 8.250 nan 0.000 0.466 288 W N 1.656 122.938 121.300 -0.030 0.000 3.425 288 W HA 0.198 4.854 4.660 -0.007 0.000 0.318 288 W C -1.298 175.186 176.519 -0.058 0.000 1.201 288 W CA -0.871 56.442 57.345 -0.053 0.000 1.212 288 W CB -0.192 29.213 29.460 -0.091 0.000 1.355 288 W HN 0.540 nan 8.180 nan 0.000 0.515 289 T N 0.767 115.319 114.554 -0.002 0.000 2.749 289 T HA 0.238 4.583 4.350 -0.009 0.000 0.295 289 T C 0.412 175.109 174.700 -0.005 0.000 0.936 289 T CA -0.336 61.688 62.100 -0.126 0.000 1.060 289 T CB 1.372 70.212 68.868 -0.047 0.000 0.904 289 T HN 0.410 nan 8.240 nan 0.000 0.500 290 D N 2.744 123.035 120.400 -0.182 0.000 2.228 290 D HA -0.032 4.603 4.640 -0.009 0.000 0.259 290 D C 0.849 177.186 176.300 0.060 0.000 1.249 290 D CA -0.398 53.634 54.000 0.052 0.000 0.997 290 D CB 0.082 40.837 40.800 -0.074 0.000 1.151 290 D HN 0.454 nan 8.370 nan 0.000 0.536 291 Q N -1.238 118.602 119.800 0.067 0.000 2.294 291 Q HA 0.164 4.498 4.340 -0.009 0.000 0.222 291 Q C -0.407 175.599 176.000 0.010 0.000 0.903 291 Q CA 0.667 56.494 55.803 0.040 0.000 0.966 291 Q CB -0.670 28.092 28.738 0.040 0.000 1.091 291 Q HN 0.549 nan 8.270 nan 0.000 0.438 292 S N -5.087 110.607 115.700 -0.011 0.000 7.171 292 S HA 0.083 4.548 4.470 -0.009 0.000 0.054 292 S C 0.792 175.360 174.600 -0.053 0.000 1.447 292 S CA -0.365 57.819 58.200 -0.026 0.000 1.096 292 S CB -0.825 62.361 63.200 -0.022 0.000 1.278 292 S HN 0.339 nan 8.310 nan 0.000 0.541 293 G N 2.000 110.752 108.800 -0.080 0.000 2.588 293 G HA2 0.556 4.511 3.960 -0.009 0.000 0.281 293 G HA3 0.556 4.511 3.960 -0.009 0.000 0.281 293 G C -0.903 173.884 174.900 -0.188 0.000 1.236 293 G CA -0.555 44.478 45.100 -0.112 0.000 0.969 293 G HN 0.563 nan 8.290 nan 0.000 0.504 294 Q N 0.216 119.898 119.800 -0.197 0.000 2.274 294 Q HA 0.328 4.662 4.340 -0.009 0.000 0.256 294 Q C -1.225 174.536 176.000 -0.400 0.000 0.927 294 Q CA -0.339 55.298 55.803 -0.276 0.000 0.939 294 Q CB 1.578 30.212 28.738 -0.173 0.000 1.201 294 Q HN 0.359 nan 8.270 nan 0.000 0.426 295 D N 2.054 122.007 120.400 -0.746 0.000 2.433 295 D HA 0.422 5.057 4.640 -0.009 0.000 0.236 295 D C -0.669 175.145 176.300 -0.810 0.000 1.026 295 D CA -0.616 52.868 54.000 -0.859 0.000 0.884 295 D CB 1.399 41.352 40.800 -1.411 0.000 1.384 295 D HN 0.375 nan 8.370 nan 0.000 0.477 296 R N 1.279 121.655 120.500 -0.207 0.000 2.575 296 R HA 0.460 4.794 4.340 -0.009 0.000 0.293 296 R C -1.180 175.463 176.300 0.571 0.000 0.983 296 R CA -0.706 55.477 56.100 0.138 0.000 0.887 296 R CB 1.000 31.351 30.300 0.085 0.000 1.184 296 R HN 0.491 nan 8.270 nan 0.000 0.445 297 Y N 0.614 121.136 120.300 0.370 0.000 2.364 297 Y HA 0.276 4.818 4.550 -0.012 0.000 0.340 297 Y C 0.162 176.154 175.900 0.154 0.000 0.975 297 Y CA -1.048 57.213 58.100 0.268 0.000 1.089 297 Y CB 2.981 41.611 38.460 0.284 0.000 1.192 297 Y HN 0.451 nan 8.280 nan 0.000 0.454 298 T N 3.072 117.721 114.554 0.158 0.000 2.727 298 T HA 0.235 4.579 4.350 -0.009 0.000 0.298 298 T C -0.071 174.675 174.700 0.076 0.000 0.942 298 T CA -0.522 61.637 62.100 0.099 0.000 0.997 298 T CB 0.141 69.036 68.868 0.046 0.000 0.917 298 T HN 0.660 nan 8.240 nan 0.000 0.487 299 T N 1.007 115.617 114.554 0.094 0.000 2.912 299 T HA 0.511 4.855 4.350 -0.009 0.000 0.288 299 T C -0.421 174.309 174.700 0.051 0.000 1.030 299 T CA -1.154 60.988 62.100 0.070 0.000 1.020 299 T CB 1.553 70.465 68.868 0.074 0.000 1.056 299 T HN 0.186 nan 8.240 nan 0.000 0.480 300 E N 1.823 122.043 120.200 0.033 0.000 2.070 300 E HA 0.347 4.691 4.350 -0.009 0.000 0.282 300 E C -0.669 175.917 176.600 -0.023 0.000 1.104 300 E CA -0.222 56.183 56.400 0.009 0.000 0.876 300 E CB 1.068 30.768 29.700 -0.000 0.000 1.055 300 E HN 0.490 nan 8.360 nan 0.000 0.401 301 V N 3.973 123.889 119.914 0.002 0.000 2.370 301 V HA 0.176 4.290 4.120 -0.009 0.000 0.283 301 V C 0.227 176.331 176.094 0.018 0.000 1.023 301 V CA -0.844 61.460 62.300 0.007 0.000 0.857 301 V CB 1.664 33.561 31.823 0.123 0.000 0.985 301 V HN 0.302 nan 8.190 nan 0.000 0.443 302 V N 5.476 125.369 119.914 -0.035 0.000 2.270 302 V HA 0.341 4.456 4.120 -0.009 0.000 0.263 302 V C -0.005 176.165 176.094 0.127 0.000 1.066 302 V CA -0.449 61.853 62.300 0.004 0.000 0.857 302 V CB 1.156 32.946 31.823 -0.055 0.000 1.099 302 V HN 0.574 nan 8.190 nan 0.000 0.476 303 V N 5.910 125.924 119.914 0.167 0.000 2.325 303 V HA 0.429 4.543 4.120 -0.009 0.000 0.280 303 V C 0.648 176.804 176.094 0.103 0.000 1.016 303 V CA 0.015 62.439 62.300 0.207 0.000 0.818 303 V CB 0.224 32.175 31.823 0.212 0.000 1.019 303 V HN 1.026 nan 8.190 nan 0.000 0.434 304 N N 3.111 121.865 118.700 0.090 0.000 3.268 304 N HA -0.306 4.428 4.740 -0.009 0.000 0.220 304 N C 1.095 176.636 175.510 0.050 0.000 0.158 304 N CA 2.108 55.194 53.050 0.059 0.000 3.693 304 N CB -1.420 37.093 38.487 0.042 0.000 1.061 304 N HN 0.534 nan 8.380 nan 0.000 0.266 305 V N 0.276 120.217 119.914 0.045 0.000 2.764 305 V HA -0.104 4.011 4.120 -0.009 0.000 0.261 305 V C 1.543 177.661 176.094 0.041 0.000 1.108 305 V CA 1.963 64.287 62.300 0.039 0.000 1.129 305 V CB -1.334 30.510 31.823 0.035 0.000 0.701 305 V HN 0.662 nan 8.190 nan 0.000 0.495 306 G N -1.807 107.018 108.800 0.042 0.000 3.247 306 G HA2 0.741 4.695 3.960 -0.009 0.000 0.226 306 G HA3 0.741 4.695 3.960 -0.009 0.000 0.226 306 G C -0.363 174.564 174.900 0.045 0.000 1.220 306 G CA -0.274 44.846 45.100 0.035 0.000 0.875 306 G HN 0.857 nan 8.290 nan 0.000 0.606 307 G N -1.862 106.954 108.800 0.028 0.000 2.386 307 G HA2 0.524 4.479 3.960 -0.009 0.000 0.302 307 G HA3 0.524 4.479 3.960 -0.009 0.000 0.302 307 G C -0.848 174.079 174.900 0.046 0.000 1.629 307 G CA 0.326 45.454 45.100 0.046 0.000 0.917 307 G HN 0.940 nan 8.290 nan 0.000 0.676 308 T N 0.158 114.734 114.554 0.037 0.000 2.913 308 T HA 0.729 5.073 4.350 -0.009 0.000 0.287 308 T C 0.062 174.828 174.700 0.110 0.000 1.008 308 T CA -0.060 62.067 62.100 0.046 0.000 1.067 308 T CB 0.857 69.735 68.868 0.015 0.000 0.996 308 T HN 0.968 nan 8.240 nan 0.000 0.513 309 M N 3.857 123.543 119.600 0.144 0.000 2.325 309 M HA 0.348 4.822 4.480 -0.009 0.000 0.285 309 M C -1.498 174.871 176.300 0.116 0.000 1.119 309 M CA -0.617 54.764 55.300 0.134 0.000 0.959 309 M CB 2.041 34.735 32.600 0.157 0.000 1.737 309 M HN 0.820 nan 8.290 nan 0.000 0.486 310 Q N 3.021 122.867 119.800 0.077 0.000 2.248 310 Q HA 0.742 5.077 4.340 -0.009 0.000 0.263 310 Q C -1.492 174.533 176.000 0.042 0.000 1.007 310 Q CA -1.040 54.801 55.803 0.063 0.000 0.877 310 Q CB 2.346 31.121 28.738 0.063 0.000 1.315 310 Q HN 0.644 nan 8.270 nan 0.000 0.454 311 M N 1.143 120.764 119.600 0.035 0.000 2.753 311 M HA 0.268 4.743 4.480 -0.009 0.000 0.299 311 M C 0.650 176.959 176.300 0.014 0.000 1.219 311 M CA -0.780 54.530 55.300 0.017 0.000 0.900 311 M CB 0.760 33.370 32.600 0.016 0.000 1.628 311 M HN 0.848 nan 8.290 nan 0.000 0.502 312 L N 0.685 121.910 121.223 0.005 0.000 2.191 312 L HA 0.075 4.409 4.340 -0.009 0.000 0.212 312 L C 1.105 177.981 176.870 0.010 0.000 1.103 312 L CA 1.267 56.110 54.840 0.004 0.000 0.769 312 L CB -0.586 41.472 42.059 -0.002 0.000 0.908 312 L HN 0.997 nan 8.230 nan 0.000 0.438 313 G N -0.926 107.881 108.800 0.011 0.000 2.566 313 G HA2 -0.299 3.655 3.960 -0.009 0.000 0.308 313 G HA3 -0.299 3.655 3.960 -0.009 0.000 0.308 313 G C 0.291 175.198 174.900 0.012 0.000 1.317 313 G CA -0.224 44.883 45.100 0.013 0.000 0.930 313 G HN 0.720 nan 8.290 nan 0.000 0.547 314 G N -2.045 106.765 108.800 0.015 0.000 2.417 314 G HA2 0.708 4.662 3.960 -0.009 0.000 0.334 314 G HA3 0.708 4.662 3.960 -0.009 0.000 0.334 314 G C -0.150 174.763 174.900 0.021 0.000 1.150 314 G CA 0.159 45.268 45.100 0.016 0.000 0.923 314 G HN 1.463 nan 8.290 nan 0.000 0.485 315 R N -0.521 119.991 120.500 0.020 0.000 2.496 315 R HA -0.131 4.203 4.340 -0.009 0.000 0.326 315 R C -0.063 176.252 176.300 0.025 0.000 1.032 315 R CA 0.727 56.841 56.100 0.023 0.000 0.827 315 R CB -1.586 28.730 30.300 0.028 0.000 2.368 315 R HN 0.832 nan 8.270 nan 0.000 0.490 316 Q N -0.033 119.780 119.800 0.021 0.000 3.105 316 Q HA 0.620 4.955 4.340 -0.009 0.000 0.280 316 Q C 0.495 176.507 176.000 0.020 0.000 1.042 316 Q CA -0.373 55.444 55.803 0.022 0.000 0.857 316 Q CB 1.581 30.329 28.738 0.017 0.000 1.468 316 Q HN 0.859 nan 8.270 nan 0.000 0.494 317 G N 0.024 108.836 108.800 0.020 0.000 2.272 317 G HA2 -0.206 3.748 3.960 -0.009 0.000 0.280 317 G HA3 -0.206 3.748 3.960 -0.009 0.000 0.280 317 G C 0.158 175.071 174.900 0.022 0.000 1.067 317 G CA 0.133 45.244 45.100 0.018 0.000 0.902 317 G HN 0.709 nan 8.290 nan 0.000 0.500 318 G N -1.067 107.750 108.800 0.028 0.000 2.343 318 G HA2 0.585 4.540 3.960 -0.009 0.000 0.254 318 G HA3 0.585 4.540 3.960 -0.009 0.000 0.254 318 G C 1.199 176.116 174.900 0.028 0.000 1.277 318 G CA 1.065 46.184 45.100 0.030 0.000 0.909 318 G HN 1.948 nan 8.290 nan 0.000 0.502 319 G N 0.489 109.303 108.800 0.023 0.000 2.147 319 G HA2 0.257 4.212 3.960 -0.009 0.000 0.128 319 G HA3 0.257 4.212 3.960 -0.009 0.000 0.128 319 G C 0.695 175.605 174.900 0.016 0.000 1.026 319 G CA 0.301 45.413 45.100 0.021 0.000 0.693 319 G HN 1.759 nan 8.290 nan 0.000 0.499 320 A N 0.000 122.829 122.820 0.015 0.000 2.254 320 A HA 0.000 4.314 4.320 -0.009 0.000 0.244 320 A CA 0.000 52.044 52.037 0.012 0.000 0.836 320 A CB 0.000 19.007 19.000 0.011 0.000 0.831 320 A HN 0.000 nan 8.150 nan 0.000 0.486