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 2ofa_1_B DATA FIRST_RESID 204 DATA SEQUENCE cSLTGKWTNN LGSIMTIRAV NSRGEFTGTY LTAVADNPGN ITLSPLLGIQ DATA SEQUENCE HKRASQPTFG FTVHWNFSES TTVFTGQcFI DRNGKEVLKT MWLLRSSVND DATA SEQUENCE ISYDWKATLV GYNNFTRLS 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 204 c HA 0.000 nan 4.570 nan 0.000 0.325 204 c C 0.000 174.115 174.090 0.041 0.000 1.270 204 c CA 0.000 56.369 56.329 0.067 0.000 1.963 204 c CB 0.000 42.551 42.510 0.068 0.000 2.134 205 S N 4.039 119.766 115.700 0.045 0.000 2.578 205 S HA 0.788 5.257 4.470 -0.001 0.000 0.301 205 S C 0.295 174.902 174.600 0.012 0.000 1.091 205 S CA -0.650 57.548 58.200 -0.002 0.000 1.032 205 S CB 1.426 64.619 63.200 -0.012 0.000 1.064 205 S HN 0.521 nan 8.310 nan 0.000 0.508 206 L N 1.790 122.914 121.223 -0.164 0.000 2.341 206 L HA 0.215 4.555 4.340 -0.001 0.000 0.214 206 L C 1.344 178.173 176.870 -0.069 0.000 1.115 206 L CA 0.948 55.609 54.840 -0.297 0.000 0.820 206 L CB -0.992 40.523 42.059 -0.908 0.000 0.944 206 L HN 0.809 nan 8.230 nan 0.000 0.452 207 T N 0.663 115.151 114.554 -0.111 0.000 2.905 207 T HA 0.409 4.759 4.350 -0.001 0.000 0.299 207 T C 0.605 175.284 174.700 -0.035 0.000 1.024 207 T CA 0.951 63.009 62.100 -0.070 0.000 1.151 207 T CB 0.020 68.846 68.868 -0.070 0.000 0.987 207 T HN 0.602 nan 8.240 nan 0.000 0.535 208 G N 2.748 111.510 108.800 -0.065 0.000 2.293 208 G HA2 0.106 4.065 3.960 -0.001 0.000 0.282 208 G HA3 0.106 4.065 3.960 -0.001 0.000 0.282 208 G C -1.768 172.998 174.900 -0.223 0.000 1.299 208 G CA -1.054 43.927 45.100 -0.199 0.000 1.018 208 G HN 0.663 nan 8.290 nan 0.000 0.478 209 K N -0.572 119.584 120.400 -0.407 0.000 2.292 209 K HA 0.621 4.941 4.320 -0.001 0.000 0.257 209 K C -1.489 174.852 176.600 -0.431 0.000 0.940 209 K CA -0.409 55.721 56.287 -0.262 0.000 0.811 209 K CB 2.236 34.635 32.500 -0.170 0.000 1.120 209 K HN 0.476 nan 8.250 nan 0.000 0.428 210 W N 0.274 121.538 121.300 -0.060 0.000 2.950 210 W HA 0.390 5.049 4.660 -0.001 0.000 0.340 210 W C -0.028 176.538 176.519 0.077 0.000 1.139 210 W CA -0.648 56.712 57.345 0.025 0.000 1.188 210 W CB 2.186 31.662 29.460 0.025 0.000 1.426 210 W HN 0.356 nan 8.180 nan 0.000 0.531 211 T N 1.841 116.621 114.554 0.376 0.000 2.916 211 T HA 0.549 4.899 4.350 -0.001 0.000 0.292 211 T C -0.587 174.206 174.700 0.156 0.000 1.055 211 T CA -0.549 61.675 62.100 0.207 0.000 1.009 211 T CB 0.772 69.695 68.868 0.092 0.000 1.118 211 T HN 0.517 nan 8.240 nan 0.000 0.497 212 N N 1.446 120.091 118.700 -0.093 0.000 2.653 212 N HA 0.333 5.073 4.740 -0.001 0.000 0.294 212 N C 0.928 176.364 175.510 -0.123 0.000 1.305 212 N CA -0.819 52.038 53.050 -0.322 0.000 0.827 212 N CB 0.242 38.125 38.487 -1.007 0.000 1.415 212 N HN 0.587 nan 8.380 nan 0.000 0.546 213 N N -0.233 118.407 118.700 -0.099 0.000 2.520 213 N HA -0.099 4.640 4.740 -0.001 0.000 0.185 213 N C 0.724 176.223 175.510 -0.019 0.000 1.068 213 N CA 0.796 53.839 53.050 -0.011 0.000 0.911 213 N CB -0.174 38.343 38.487 0.049 0.000 0.961 213 N HN 0.574 nan 8.380 nan 0.000 0.446 214 L N -0.762 120.435 121.223 -0.045 0.000 2.592 214 L HA 0.278 4.617 4.340 -0.001 0.000 0.227 214 L C 1.371 178.236 176.870 -0.009 0.000 1.127 214 L CA 0.411 55.240 54.840 -0.019 0.000 0.884 214 L CB -0.133 41.920 42.059 -0.010 0.000 1.065 214 L HN 0.331 nan 8.230 nan 0.000 0.457 215 G N -0.465 108.325 108.800 -0.016 0.000 2.157 215 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.239 215 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.239 215 G C 0.309 175.204 174.900 -0.008 0.000 0.982 215 G CA 0.211 45.307 45.100 -0.007 0.000 0.650 215 G HN 0.303 nan 8.290 nan 0.000 0.527 216 S N 0.333 116.027 115.700 -0.009 0.000 2.585 216 S HA 0.656 5.126 4.470 -0.001 0.000 0.273 216 S C 0.576 175.129 174.600 -0.078 0.000 1.339 216 S CA 0.492 58.679 58.200 -0.022 0.000 1.028 216 S CB 1.045 64.285 63.200 0.067 0.000 0.906 216 S HN 1.125 nan 8.310 nan 0.000 0.528 217 I N -0.394 120.083 120.570 -0.154 0.000 2.785 217 I HA 0.792 4.962 4.170 -0.001 0.000 0.302 217 I C -0.786 175.166 176.117 -0.275 0.000 1.069 217 I CA -1.231 60.002 61.300 -0.112 0.000 1.045 217 I CB 2.022 39.995 38.000 -0.044 0.000 1.236 217 I HN 0.737 nan 8.210 nan 0.000 0.429 218 M N 2.446 121.968 119.600 -0.130 0.000 2.484 218 M HA 0.657 5.137 4.480 -0.001 0.000 0.289 218 M C -1.571 174.724 176.300 -0.009 0.000 1.206 218 M CA -0.327 54.883 55.300 -0.150 0.000 0.892 218 M CB 2.428 34.877 32.600 -0.252 0.000 1.712 218 M HN 0.547 nan 8.290 nan 0.000 0.462 219 T N 3.072 117.609 114.554 -0.028 0.000 2.855 219 T HA 0.748 5.097 4.350 -0.001 0.000 0.281 219 T C -0.597 174.077 174.700 -0.043 0.000 1.007 219 T CA -0.520 61.572 62.100 -0.013 0.000 1.009 219 T CB 1.328 70.181 68.868 -0.025 0.000 0.983 219 T HN 0.585 nan 8.240 nan 0.000 0.455 220 I N 2.508 123.054 120.570 -0.039 0.000 2.465 220 I HA 0.445 4.614 4.170 -0.001 0.000 0.291 220 I C 0.609 176.692 176.117 -0.056 0.000 1.014 220 I CA -0.955 60.290 61.300 -0.092 0.000 1.093 220 I CB 2.030 39.872 38.000 -0.264 0.000 1.267 220 I HN 0.421 nan 8.210 nan 0.000 0.431 221 R N 3.003 123.492 120.500 -0.018 0.000 2.527 221 R HA 0.654 4.994 4.340 -0.001 0.000 0.236 221 R C 0.104 176.401 176.300 -0.004 0.000 1.257 221 R CA -0.741 55.354 56.100 -0.008 0.000 1.088 221 R CB 0.356 30.662 30.300 0.010 0.000 1.396 221 R HN 0.672 nan 8.270 nan 0.000 0.571 222 A N 0.803 123.625 122.820 0.004 0.000 2.462 222 A HA 0.245 4.565 4.320 -0.001 0.000 0.243 222 A C -0.093 177.512 177.584 0.035 0.000 1.076 222 A CA -0.336 51.703 52.037 0.003 0.000 0.773 222 A CB 0.348 19.348 19.000 0.001 0.000 1.010 222 A HN 0.316 nan 8.150 nan 0.000 0.493 223 V N 4.304 124.235 119.914 0.027 0.000 2.432 223 V HA 0.177 4.296 4.120 -0.001 0.000 0.275 223 V C 0.526 176.652 176.094 0.054 0.000 1.043 223 V CA -0.592 61.752 62.300 0.073 0.000 0.925 223 V CB 0.687 32.534 31.823 0.041 0.000 0.985 223 V HN 1.098 nan 8.190 nan 0.000 0.466 224 N N 3.562 122.298 118.700 0.060 0.000 2.366 224 N HA 0.091 4.830 4.740 -0.001 0.000 0.277 224 N C 1.319 176.847 175.510 0.030 0.000 1.275 224 N CA 0.006 53.076 53.050 0.033 0.000 0.964 224 N CB 0.329 38.829 38.487 0.022 0.000 1.167 224 N HN 0.507 nan 8.380 nan 0.000 0.568 225 S N -0.941 114.769 115.700 0.018 0.000 2.447 225 S HA -0.075 4.395 4.470 -0.001 0.000 0.233 225 S C 1.318 175.926 174.600 0.014 0.000 1.006 225 S CA 0.474 58.683 58.200 0.016 0.000 0.957 225 S CB -0.378 62.828 63.200 0.010 0.000 0.773 225 S HN 0.606 nan 8.310 nan 0.000 0.507 226 R N 0.728 121.234 120.500 0.010 0.000 2.310 226 R HA 0.272 4.612 4.340 -0.001 0.000 0.202 226 R C 1.538 177.839 176.300 0.002 0.000 0.933 226 R CA 0.411 56.510 56.100 -0.001 0.000 1.054 226 R CB -0.218 30.074 30.300 -0.012 0.000 0.985 226 R HN 0.589 nan 8.270 nan 0.000 0.489 227 G N 1.367 110.188 108.800 0.035 0.000 2.159 227 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.256 227 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.256 227 G C -0.284 174.699 174.900 0.139 0.000 0.977 227 G CA -0.092 45.057 45.100 0.082 0.000 0.652 227 G HN 0.398 nan 8.290 nan 0.000 0.531 228 E N -0.305 119.934 120.200 0.065 0.000 2.331 228 E HA 0.609 4.959 4.350 -0.001 0.000 0.272 228 E C 0.024 176.679 176.600 0.093 0.000 1.036 228 E CA -0.239 56.153 56.400 -0.012 0.000 0.864 228 E CB 0.618 30.282 29.700 -0.060 0.000 1.035 228 E HN 0.645 nan 8.360 nan 0.000 0.408 229 F N -1.458 118.470 119.950 -0.037 0.000 2.631 229 F HA 0.609 5.136 4.527 -0.001 0.000 0.308 229 F C -0.726 175.031 175.800 -0.072 0.000 1.097 229 F CA -0.935 57.028 58.000 -0.062 0.000 0.952 229 F CB 1.308 40.253 39.000 -0.093 0.000 1.307 229 F HN 0.131 nan 8.300 nan 0.000 0.450 230 T N 0.610 115.233 114.554 0.114 0.000 2.940 230 T HA 0.942 5.292 4.350 -0.001 0.000 0.288 230 T C -0.208 174.535 174.700 0.072 0.000 1.045 230 T CA -0.435 61.685 62.100 0.032 0.000 1.018 230 T CB 1.733 70.595 68.868 -0.010 0.000 1.151 230 T HN 1.270 nan 8.240 nan 0.000 0.529 231 G N -0.104 108.703 108.800 0.012 0.000 2.428 231 G HA2 0.559 4.518 3.960 -0.001 0.000 0.304 231 G HA3 0.559 4.518 3.960 -0.001 0.000 0.304 231 G C -1.670 173.227 174.900 -0.006 0.000 1.303 231 G CA -0.628 44.466 45.100 -0.010 0.000 0.825 231 G HN 0.734 nan 8.290 nan 0.000 0.484 232 T N -0.075 114.482 114.554 0.005 0.000 2.921 232 T HA 0.559 4.909 4.350 -0.001 0.000 0.297 232 T C -1.869 172.885 174.700 0.090 0.000 1.013 232 T CA -0.221 61.911 62.100 0.053 0.000 0.990 232 T CB 1.769 70.662 68.868 0.043 0.000 1.023 232 T HN 0.520 nan 8.240 nan 0.000 0.447 233 Y N 2.836 123.157 120.300 0.036 0.000 2.350 233 Y HA 0.676 5.225 4.550 -0.001 0.000 0.338 233 Y C -1.282 174.743 175.900 0.209 0.000 0.961 233 Y CA -1.438 56.723 58.100 0.101 0.000 1.100 233 Y CB 1.195 39.696 38.460 0.068 0.000 1.179 233 Y HN 0.528 nan 8.280 nan 0.000 0.454 234 L N 6.429 127.718 121.223 0.109 0.000 2.301 234 L HA 0.415 4.755 4.340 -0.001 0.000 0.278 234 L C -0.117 176.887 176.870 0.222 0.000 1.022 234 L CA -0.068 54.892 54.840 0.200 0.000 0.854 234 L CB 1.050 43.147 42.059 0.064 0.000 1.226 234 L HN 0.697 nan 8.230 nan 0.000 0.429 235 T N 3.017 117.881 114.554 0.516 0.000 2.907 235 T HA 0.437 4.786 4.350 -0.001 0.000 0.298 235 T C 1.208 175.988 174.700 0.133 0.000 1.017 235 T CA 0.279 62.631 62.100 0.421 0.000 1.118 235 T CB 1.230 70.332 68.868 0.390 0.000 0.948 235 T HN 0.773 nan 8.240 nan 0.000 0.531 236 A N 4.016 126.886 122.820 0.085 0.000 2.178 236 A HA 0.388 4.707 4.320 -0.001 0.000 0.211 236 A C 0.760 178.333 177.584 -0.018 0.000 1.157 236 A CA 0.665 52.711 52.037 0.015 0.000 0.780 236 A CB -0.143 18.864 19.000 0.012 0.000 0.828 236 A HN 1.001 nan 8.150 nan 0.000 0.476 237 V N -4.617 115.283 119.914 -0.024 0.000 2.789 237 V HA 0.943 5.062 4.120 -0.001 0.000 0.311 237 V C -0.540 175.483 176.094 -0.119 0.000 1.073 237 V CA -0.449 61.813 62.300 -0.064 0.000 0.921 237 V CB 0.964 32.757 31.823 -0.051 0.000 1.009 237 V HN 1.069 nan 8.190 nan 0.000 0.426 238 A N 2.267 125.020 122.820 -0.112 0.000 2.586 238 A HA 0.666 4.986 4.320 -0.001 0.000 0.290 238 A C 0.145 177.683 177.584 -0.076 0.000 1.086 238 A CA -0.046 51.924 52.037 -0.113 0.000 0.665 238 A CB 1.234 20.194 19.000 -0.066 0.000 1.279 238 A HN 0.717 nan 8.150 nan 0.000 0.423 239 D N 0.724 121.086 120.400 -0.063 0.000 2.106 239 D HA -0.094 4.546 4.640 -0.001 0.000 0.191 239 D C 0.012 176.292 176.300 -0.033 0.000 0.997 239 D CA 1.700 55.674 54.000 -0.044 0.000 0.834 239 D CB 0.069 40.843 40.800 -0.042 0.000 0.956 239 D HN 0.485 nan 8.370 nan 0.000 0.448 240 N N 0.573 119.259 118.700 -0.023 0.000 2.706 240 N HA 0.140 4.879 4.740 -0.001 0.000 0.240 240 N C -2.014 173.449 175.510 -0.079 0.000 1.039 240 N CA -1.042 51.987 53.050 -0.034 0.000 0.888 240 N CB 2.115 40.595 38.487 -0.011 0.000 1.128 240 N HN 0.071 nan 8.380 nan 0.000 0.512 241 P HA -0.078 nan 4.420 nan 0.000 0.220 241 P C 1.426 178.635 177.300 -0.153 0.000 1.148 241 P CA 0.816 63.833 63.100 -0.138 0.000 0.803 241 P CB 0.306 31.950 31.700 -0.094 0.000 0.782 242 G N 0.470 109.206 108.800 -0.106 0.000 2.462 242 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.220 242 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.220 242 G C 1.397 176.227 174.900 -0.117 0.000 1.121 242 G CA 0.445 45.489 45.100 -0.093 0.000 0.758 242 G HN 0.250 nan 8.290 nan 0.000 0.559 243 N N 0.166 118.777 118.700 -0.148 0.000 2.398 243 N HA 0.112 4.852 4.740 -0.001 0.000 0.188 243 N C 0.658 175.913 175.510 -0.425 0.000 1.122 243 N CA -0.124 52.830 53.050 -0.160 0.000 0.866 243 N CB 0.275 38.744 38.487 -0.031 0.000 0.970 243 N HN 0.301 nan 8.380 nan 0.000 0.462 244 I N 1.537 121.727 120.570 -0.633 0.000 2.683 244 I HA -0.065 4.105 4.170 -0.001 0.000 0.286 244 I C 0.862 176.680 176.117 -0.498 0.000 1.175 244 I CA 0.388 61.048 61.300 -1.066 0.000 1.429 244 I CB 0.358 37.971 38.000 -0.644 0.000 1.371 244 I HN 0.061 nan 8.210 nan 0.000 0.569 245 T N 3.988 118.353 114.554 -0.315 0.000 2.907 245 T HA 0.595 4.945 4.350 -0.001 0.000 0.290 245 T C -0.265 174.587 174.700 0.253 0.000 1.066 245 T CA -1.081 61.061 62.100 0.069 0.000 1.012 245 T CB 1.165 70.135 68.868 0.172 0.000 1.184 245 T HN 0.286 nan 8.240 nan 0.000 0.522 246 L N 1.764 123.112 121.223 0.207 0.000 2.485 246 L HA 0.425 4.764 4.340 -0.001 0.000 0.275 246 L C 0.335 177.382 176.870 0.295 0.000 1.207 246 L CA -0.012 54.969 54.840 0.236 0.000 0.855 246 L CB 0.687 42.831 42.059 0.143 0.000 1.114 246 L HN 0.736 nan 8.230 nan 0.000 0.485 247 S N 2.950 118.836 115.700 0.311 0.000 2.538 247 S HA 0.506 4.976 4.470 -0.001 0.000 0.288 247 S C -2.525 172.145 174.600 0.116 0.000 1.108 247 S CA -1.051 57.294 58.200 0.243 0.000 0.971 247 S CB 2.261 65.628 63.200 0.278 0.000 1.041 247 S HN 0.389 nan 8.310 nan 0.000 0.483 248 P HA 0.432 nan 4.420 nan 0.000 0.277 248 P C -1.232 176.049 177.300 -0.031 0.000 1.240 248 P CA -0.624 62.483 63.100 0.011 0.000 0.798 248 P CB 0.478 32.166 31.700 -0.021 0.000 0.979 249 L N 1.121 122.327 121.223 -0.029 0.000 2.354 249 L HA 0.895 5.235 4.340 -0.001 0.000 0.264 249 L C -1.234 175.601 176.870 -0.058 0.000 1.008 249 L CA -1.072 53.751 54.840 -0.028 0.000 0.819 249 L CB 1.761 43.788 42.059 -0.052 0.000 1.339 249 L HN 0.178 nan 8.230 nan 0.000 0.420 250 L N 1.364 122.547 121.223 -0.066 0.000 2.505 250 L HA 1.002 5.342 4.340 -0.001 0.000 0.266 250 L C -0.344 176.361 176.870 -0.274 0.000 0.954 250 L CA 0.453 55.182 54.840 -0.185 0.000 0.852 250 L CB 1.716 43.697 42.059 -0.131 0.000 1.282 250 L HN 1.074 nan 8.230 nan 0.000 0.403 251 G N 4.147 112.513 108.800 -0.724 0.000 2.663 251 G HA2 0.713 4.672 3.960 -0.001 0.000 0.299 251 G HA3 0.713 4.672 3.960 -0.001 0.000 0.299 251 G C -1.819 172.517 174.900 -0.940 0.000 1.372 251 G CA -0.604 44.025 45.100 -0.784 0.000 0.781 251 G HN 0.573 nan 8.290 nan 0.000 0.491 252 I N 0.248 120.600 120.570 -0.363 0.000 2.619 252 I HA 0.410 4.579 4.170 -0.001 0.000 0.292 252 I C -0.413 175.885 176.117 0.302 0.000 1.100 252 I CA -0.862 60.409 61.300 -0.048 0.000 1.043 252 I CB 2.400 40.362 38.000 -0.064 0.000 1.239 252 I HN 0.756 nan 8.210 nan 0.000 0.420 253 Q N 3.118 123.145 119.800 0.378 0.000 2.359 253 Q HA 0.556 4.896 4.340 -0.001 0.000 0.275 253 Q C -1.195 174.874 176.000 0.114 0.000 1.082 253 Q CA -0.946 55.059 55.803 0.338 0.000 0.849 253 Q CB 1.742 30.665 28.738 0.307 0.000 1.377 253 Q HN 0.518 nan 8.270 nan 0.000 0.452 254 H N 0.573 119.729 119.070 0.144 0.000 2.732 254 H HA 0.137 4.692 4.556 -0.000 0.000 0.351 254 H C 0.372 175.743 175.328 0.073 0.000 1.090 254 H CA -0.035 56.065 56.048 0.087 0.000 1.431 254 H CB 1.131 30.930 29.762 0.061 0.000 1.447 254 H HN 0.556 nan 8.280 nan 0.000 0.582 255 K N 2.414 122.899 120.400 0.141 0.000 2.168 255 K HA -0.000 4.319 4.320 -0.001 0.000 0.201 255 K C 2.039 178.689 176.600 0.083 0.000 1.049 255 K CA 0.445 56.787 56.287 0.090 0.000 0.974 255 K CB 0.204 32.739 32.500 0.058 0.000 0.792 255 K HN 0.468 nan 8.250 nan 0.000 0.463 256 R N 1.030 121.585 120.500 0.091 0.000 2.093 256 R HA 0.071 4.410 4.340 -0.001 0.000 0.224 256 R C 0.440 176.775 176.300 0.058 0.000 1.101 256 R CA 0.625 56.764 56.100 0.066 0.000 0.979 256 R CB -0.030 30.307 30.300 0.061 0.000 0.877 256 R HN 0.031 nan 8.270 nan 0.000 0.441 257 A N 0.490 123.351 122.820 0.069 0.000 2.511 257 A HA 0.072 4.391 4.320 -0.001 0.000 0.242 257 A C 1.139 178.746 177.584 0.039 0.000 1.069 257 A CA 0.462 52.524 52.037 0.041 0.000 0.763 257 A CB 0.486 19.497 19.000 0.019 0.000 1.001 257 A HN 0.578 nan 8.150 nan 0.000 0.498 258 S N 1.677 117.396 115.700 0.032 0.000 2.423 258 S HA -0.102 4.368 4.470 -0.001 0.000 0.231 258 S C 0.705 175.324 174.600 0.031 0.000 1.014 258 S CA 1.315 59.537 58.200 0.036 0.000 0.965 258 S CB -0.138 63.087 63.200 0.041 0.000 0.785 258 S HN 0.746 nan 8.310 nan 0.000 0.495 259 Q N 2.342 122.147 119.800 0.009 0.000 2.849 259 Q HA 0.392 4.731 4.340 -0.001 0.000 0.289 259 Q C -2.785 173.162 176.000 -0.088 0.000 1.012 259 Q CA -2.135 53.638 55.803 -0.049 0.000 0.899 259 Q CB 1.742 30.450 28.738 -0.050 0.000 1.235 259 Q HN 0.447 nan 8.270 nan 0.000 0.457 260 P HA 0.051 nan 4.420 nan 0.000 0.275 260 P C -0.201 177.140 177.300 0.068 0.000 1.228 260 P CA -0.065 63.067 63.100 0.054 0.000 0.786 260 P CB 1.302 33.089 31.700 0.144 0.000 0.927 261 T N 2.580 117.159 114.554 0.043 0.000 2.849 261 T HA 0.589 4.939 4.350 -0.001 0.000 0.284 261 T C 0.039 174.892 174.700 0.256 0.000 1.004 261 T CA 0.255 62.359 62.100 0.007 0.000 1.021 261 T CB -0.024 68.798 68.868 -0.078 0.000 1.013 261 T HN 0.487 nan 8.240 nan 0.000 0.527 262 F N -2.082 117.950 119.950 0.137 0.000 2.773 262 F HA 0.776 5.303 4.527 -0.000 0.000 0.314 262 F C -0.495 175.408 175.800 0.170 0.000 1.160 262 F CA -1.354 56.763 58.000 0.195 0.000 0.920 262 F CB 1.009 40.141 39.000 0.219 0.000 1.323 262 F HN 0.803 nan 8.300 nan 0.000 0.457 263 G N 0.416 109.470 108.800 0.423 0.000 2.696 263 G HA2 0.748 4.707 3.960 -0.001 0.000 0.295 263 G HA3 0.748 4.707 3.960 -0.001 0.000 0.295 263 G C -2.191 172.959 174.900 0.416 0.000 1.398 263 G CA -0.869 44.391 45.100 0.266 0.000 0.920 263 G HN 1.285 nan 8.290 nan 0.000 0.492 264 F N -1.357 118.749 119.950 0.260 0.000 2.668 264 F HA 0.826 5.353 4.527 -0.000 0.000 0.309 264 F C -0.583 175.281 175.800 0.107 0.000 1.117 264 F CA -1.216 56.846 58.000 0.104 0.000 0.951 264 F CB 1.522 40.606 39.000 0.140 0.000 1.323 264 F HN 0.439 nan 8.300 nan 0.000 0.451 265 T N 2.013 116.697 114.554 0.218 0.000 2.824 265 T HA 0.612 4.962 4.350 -0.001 0.000 0.280 265 T C -0.899 173.854 174.700 0.089 0.000 0.995 265 T CA -0.621 61.532 62.100 0.089 0.000 1.009 265 T CB 1.708 70.582 68.868 0.009 0.000 0.955 265 T HN 0.563 nan 8.240 nan 0.000 0.452 266 V N 3.569 123.427 119.914 -0.093 0.000 2.347 266 V HA 0.247 4.367 4.120 -0.001 0.000 0.280 266 V C -0.080 175.658 176.094 -0.593 0.000 1.021 266 V CA -0.868 61.176 62.300 -0.426 0.000 0.847 266 V CB 0.598 31.881 31.823 -0.899 0.000 0.990 266 V HN 0.935 nan 8.190 nan 0.000 0.444 267 H N 4.741 123.542 119.070 -0.450 0.000 2.911 267 H HA 0.270 4.826 4.556 -0.001 0.000 0.273 267 H C -0.577 174.544 175.328 -0.344 0.000 1.157 267 H CA -0.516 55.331 56.048 -0.336 0.000 1.402 267 H CB 0.235 29.900 29.762 -0.162 0.000 1.463 267 H HN 0.669 nan 8.280 nan 0.000 0.475 268 W N 4.971 126.052 121.300 -0.366 0.000 2.308 268 W HA 0.036 4.696 4.660 -0.001 0.000 0.324 268 W C 0.768 177.007 176.519 -0.467 0.000 1.387 268 W CA -0.653 56.418 57.345 -0.456 0.000 1.250 268 W CB 0.408 29.413 29.460 -0.759 0.000 1.257 268 W HN 0.675 nan 8.180 nan 0.000 0.554 269 N N 2.001 120.771 118.700 0.116 0.000 2.398 269 N HA 0.005 4.744 4.740 -0.001 0.000 0.188 269 N C 0.648 176.277 175.510 0.198 0.000 1.122 269 N CA 0.444 53.616 53.050 0.202 0.000 0.866 269 N CB -0.105 38.566 38.487 0.307 0.000 0.970 269 N HN 0.474 nan 8.380 nan 0.000 0.462 270 F N -1.892 118.134 119.950 0.127 0.000 2.729 270 F HA 0.514 5.041 4.527 -0.001 0.000 0.315 270 F C 0.435 176.248 175.800 0.021 0.000 1.102 270 F CA -0.779 57.261 58.000 0.066 0.000 1.204 270 F CB -0.201 38.834 39.000 0.057 0.000 1.052 270 F HN -0.145 nan 8.300 nan 0.000 0.551 271 S N -0.980 114.516 115.700 -0.339 0.000 2.688 271 S HA 0.403 4.872 4.470 -0.001 0.000 0.275 271 S C 0.022 174.499 174.600 -0.205 0.000 1.175 271 S CA -0.688 57.367 58.200 -0.242 0.000 0.818 271 S CB 1.480 64.468 63.200 -0.354 0.000 1.157 271 S HN 0.029 nan 8.310 nan 0.000 0.482 272 E N 0.888 121.001 120.200 -0.146 0.000 2.465 272 E HA 0.306 4.656 4.350 -0.001 0.000 0.191 272 E C -0.014 176.519 176.600 -0.112 0.000 1.053 272 E CA 0.075 56.403 56.400 -0.120 0.000 0.869 272 E CB 0.280 29.932 29.700 -0.080 0.000 0.977 272 E HN 0.509 nan 8.360 nan 0.000 0.483 273 S N 0.194 115.831 115.700 -0.106 0.000 2.669 273 S HA 0.479 4.948 4.470 -0.001 0.000 0.270 273 S C 0.259 174.920 174.600 0.101 0.000 1.225 273 S CA -0.268 57.925 58.200 -0.012 0.000 0.991 273 S CB 1.527 64.698 63.200 -0.049 0.000 0.987 273 S HN -0.052 nan 8.310 nan 0.000 0.552 274 T N 1.616 116.238 114.554 0.113 0.000 2.933 274 T HA 0.536 4.886 4.350 -0.001 0.000 0.305 274 T C -0.835 173.916 174.700 0.085 0.000 1.092 274 T CA -0.549 61.562 62.100 0.017 0.000 1.008 274 T CB 1.797 70.639 68.868 -0.043 0.000 1.102 274 T HN 0.501 nan 8.240 nan 0.000 0.469 275 T N 2.231 116.782 114.554 -0.005 0.000 2.856 275 T HA 0.692 5.042 4.350 -0.001 0.000 0.283 275 T C -0.155 174.485 174.700 -0.100 0.000 1.008 275 T CA -0.703 61.392 62.100 -0.007 0.000 0.997 275 T CB 1.308 70.218 68.868 0.071 0.000 0.992 275 T HN 0.614 nan 8.240 nan 0.000 0.454 276 V N 0.455 120.298 119.914 -0.118 0.000 2.628 276 V HA 0.849 4.968 4.120 -0.001 0.000 0.306 276 V C -1.277 174.676 176.094 -0.235 0.000 1.045 276 V CA -1.041 61.192 62.300 -0.112 0.000 0.905 276 V CB 1.108 32.894 31.823 -0.061 0.000 0.997 276 V HN 0.717 nan 8.190 nan 0.000 0.436 277 F N 2.027 121.765 119.950 -0.353 0.000 2.508 277 F HA 0.845 5.372 4.527 -0.001 0.000 0.325 277 F C 0.601 176.210 175.800 -0.318 0.000 1.090 277 F CA -0.187 57.609 58.000 -0.340 0.000 0.945 277 F CB 2.508 41.055 39.000 -0.755 0.000 1.156 277 F HN 0.877 nan 8.300 nan 0.000 0.463 278 T N -0.532 114.006 114.554 -0.026 0.000 2.903 278 T HA 0.958 5.308 4.350 -0.001 0.000 0.299 278 T C -0.434 174.075 174.700 -0.319 0.000 1.093 278 T CA -0.641 61.331 62.100 -0.214 0.000 1.002 278 T CB 1.972 70.746 68.868 -0.156 0.000 1.127 278 T HN 1.084 nan 8.240 nan 0.000 0.488 279 G N 0.251 108.585 108.800 -0.778 0.000 2.348 279 G HA2 0.518 4.478 3.960 -0.001 0.000 0.296 279 G HA3 0.518 4.478 3.960 -0.001 0.000 0.296 279 G C -2.180 172.247 174.900 -0.788 0.000 1.258 279 G CA -0.744 44.011 45.100 -0.576 0.000 0.868 279 G HN 0.906 nan 8.290 nan 0.000 0.488 280 Q N -1.296 118.311 119.800 -0.322 0.000 2.359 280 Q HA 0.537 4.877 4.340 -0.001 0.000 0.274 280 Q C -1.320 174.599 176.000 -0.135 0.000 1.074 280 Q CA -0.726 54.910 55.803 -0.280 0.000 0.810 280 Q CB 2.575 30.991 28.738 -0.537 0.000 1.342 280 Q HN 0.810 nan 8.270 nan 0.000 0.427 281 c N 4.746 123.298 118.600 -0.081 0.000 2.303 281 c HA 0.630 5.200 4.570 -0.001 0.000 0.341 281 c C -1.046 172.904 174.090 -0.233 0.000 1.244 281 c CA -0.359 55.936 56.329 -0.057 0.000 1.765 281 c CB -1.205 41.309 42.510 0.006 0.000 2.379 281 c HN 0.674 nan 8.230 nan 0.000 0.530 282 F N 5.676 125.714 119.950 0.147 0.000 2.450 282 F HA 0.666 5.192 4.527 -0.001 0.000 0.332 282 F C 0.394 176.264 175.800 0.118 0.000 1.093 282 F CA -0.807 57.262 58.000 0.116 0.000 1.003 282 F CB 1.088 40.150 39.000 0.103 0.000 1.151 282 F HN 0.324 nan 8.300 nan 0.000 0.474 283 I N 2.677 123.421 120.570 0.291 0.000 2.389 283 I HA 0.246 4.415 4.170 -0.001 0.000 0.288 283 I C -0.543 175.669 176.117 0.159 0.000 0.999 283 I CA -0.895 60.519 61.300 0.190 0.000 1.129 283 I CB 1.274 39.354 38.000 0.133 0.000 1.288 283 I HN 0.548 nan 8.210 nan 0.000 0.444 284 D N 5.026 125.501 120.400 0.126 0.000 0.000 284 D HA 0.169 4.809 4.640 -0.001 0.000 0.000 284 D C 0.924 177.263 176.300 0.065 0.000 0.000 284 D CA -0.452 53.599 54.000 0.084 0.000 0.000 284 D CB 0.738 41.579 40.800 0.068 0.000 0.000 284 D HN 0.311 nan 8.370 nan 0.000 0.000 285 R N -1.006 119.523 120.500 0.047 0.000 2.193 285 R HA 0.000 4.340 4.340 -0.001 0.000 0.229 285 R C 1.140 177.461 176.300 0.034 0.000 1.110 285 R CA 1.177 57.300 56.100 0.038 0.000 0.988 285 R CB -0.450 29.867 30.300 0.028 0.000 0.871 285 R HN 0.520 nan 8.270 nan 0.000 0.458 286 N N -0.968 117.753 118.700 0.035 0.000 2.398 286 N HA 0.097 4.837 4.740 -0.001 0.000 0.188 286 N C 0.592 176.121 175.510 0.031 0.000 1.122 286 N CA 0.501 53.568 53.050 0.030 0.000 0.866 286 N CB 1.142 39.645 38.487 0.027 0.000 0.970 286 N HN 0.294 nan 8.380 nan 0.000 0.462 287 G N 1.001 109.826 108.800 0.042 0.000 2.176 287 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.253 287 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.253 287 G C 0.105 175.036 174.900 0.052 0.000 0.979 287 G CA -0.218 44.908 45.100 0.043 0.000 0.641 287 G HN 0.341 nan 8.290 nan 0.000 0.530 288 K N 1.195 121.632 120.400 0.061 0.000 2.339 288 K HA 0.398 4.717 4.320 -0.001 0.000 0.286 288 K C 0.170 176.846 176.600 0.126 0.000 1.050 288 K CA -0.102 56.230 56.287 0.075 0.000 0.956 288 K CB 0.255 32.798 32.500 0.071 0.000 0.990 288 K HN 0.454 nan 8.250 nan 0.000 0.475 289 E N 2.051 122.343 120.200 0.152 0.000 2.231 289 E HA 0.330 4.679 4.350 -0.001 0.000 0.277 289 E C -1.135 175.671 176.600 0.344 0.000 0.999 289 E CA -0.906 55.646 56.400 0.254 0.000 0.827 289 E CB 2.067 31.949 29.700 0.304 0.000 1.101 289 E HN 0.181 nan 8.360 nan 0.000 0.393 290 V N 3.564 123.700 119.914 0.369 0.000 2.686 290 V HA 0.263 4.383 4.120 -0.001 0.000 0.306 290 V C -0.697 175.611 176.094 0.357 0.000 1.065 290 V CA -0.804 61.730 62.300 0.389 0.000 0.894 290 V CB 1.484 33.507 31.823 0.333 0.000 1.004 290 V HN 0.527 nan 8.190 nan 0.000 0.424 291 L N 5.034 126.432 121.223 0.292 0.000 2.260 291 L HA 0.539 4.879 4.340 -0.001 0.000 0.289 291 L C 0.063 177.192 176.870 0.431 0.000 1.057 291 L CA -0.571 54.422 54.840 0.256 0.000 0.811 291 L CB 0.799 42.836 42.059 -0.037 0.000 1.184 291 L HN 0.436 nan 8.230 nan 0.000 0.429 292 K N 3.336 123.988 120.400 0.419 0.000 2.253 292 K HA 0.441 4.760 4.320 -0.001 0.000 0.277 292 K C 0.024 176.828 176.600 0.340 0.000 1.053 292 K CA -0.222 56.305 56.287 0.399 0.000 0.892 292 K CB 1.777 34.534 32.500 0.428 0.000 1.102 292 K HN 0.720 nan 8.250 nan 0.000 0.469 293 T N -0.101 114.701 114.554 0.414 0.000 2.906 293 T HA 0.685 5.035 4.350 -0.001 0.000 0.295 293 T C -0.084 174.824 174.700 0.346 0.000 1.075 293 T CA -0.985 61.347 62.100 0.387 0.000 1.005 293 T CB 1.499 70.764 68.868 0.661 0.000 1.136 293 T HN 0.198 nan 8.240 nan 0.000 0.498 294 M N 2.182 121.907 119.600 0.208 0.000 2.602 294 M HA 0.602 5.082 4.480 -0.001 0.000 0.312 294 M C -1.041 175.298 176.300 0.064 0.000 1.181 294 M CA -0.739 54.599 55.300 0.064 0.000 0.910 294 M CB 2.221 34.797 32.600 -0.039 0.000 1.723 294 M HN 0.946 nan 8.290 nan 0.000 0.459 295 W N 1.736 122.961 121.300 -0.126 0.000 3.083 295 W HA 0.778 5.438 4.660 -0.000 0.000 0.333 295 W C -2.588 173.786 176.519 -0.243 0.000 1.217 295 W CA -0.946 56.181 57.345 -0.362 0.000 1.170 295 W CB 0.997 29.946 29.460 -0.852 0.000 1.437 295 W HN 0.514 nan 8.180 nan 0.000 0.557 296 L N 3.513 124.833 121.223 0.162 0.000 2.362 296 L HA 0.474 4.814 4.340 -0.001 0.000 0.275 296 L C -0.823 176.185 176.870 0.230 0.000 0.998 296 L CA -1.076 53.867 54.840 0.173 0.000 0.820 296 L CB 1.933 44.012 42.059 0.035 0.000 1.270 296 L HN 0.332 nan 8.230 nan 0.000 0.415 297 L N 3.919 125.323 121.223 0.303 0.000 2.294 297 L HA 0.551 4.890 4.340 -0.001 0.000 0.283 297 L C -0.385 176.537 176.870 0.087 0.000 1.015 297 L CA -0.367 54.564 54.840 0.153 0.000 0.831 297 L CB 1.167 43.278 42.059 0.087 0.000 1.217 297 L HN 0.522 nan 8.230 nan 0.000 0.420 298 R N 3.260 123.791 120.500 0.051 0.000 2.229 298 R HA 0.633 4.973 4.340 -0.001 0.000 0.328 298 R C -0.458 175.837 176.300 -0.009 0.000 1.009 298 R CA 0.088 56.197 56.100 0.014 0.000 0.864 298 R CB 0.712 31.017 30.300 0.007 0.000 1.085 298 R HN 0.837 nan 8.270 nan 0.000 0.453 299 S N 2.077 117.754 115.700 -0.038 0.000 2.672 299 S HA 0.373 4.843 4.470 -0.001 0.000 0.276 299 S C -0.187 174.374 174.600 -0.066 0.000 1.207 299 S CA -0.808 57.353 58.200 -0.064 0.000 1.002 299 S CB 1.591 64.739 63.200 -0.086 0.000 0.998 299 S HN 0.558 nan 8.310 nan 0.000 0.542 300 S N 0.894 116.550 115.700 -0.075 0.000 2.489 300 S HA 0.513 4.983 4.470 -0.001 0.000 0.277 300 S C -0.092 174.451 174.600 -0.096 0.000 1.230 300 S CA -0.543 57.614 58.200 -0.071 0.000 1.053 300 S CB -0.712 62.447 63.200 -0.068 0.000 0.955 300 S HN 1.203 nan 8.310 nan 0.000 0.488 301 V N 3.696 123.557 119.914 -0.089 0.000 3.019 301 V HA 0.628 4.748 4.120 -0.001 0.000 0.317 301 V C 0.782 176.808 176.094 -0.113 0.000 1.094 301 V CA -0.911 61.310 62.300 -0.132 0.000 1.000 301 V CB 1.437 33.202 31.823 -0.096 0.000 1.060 301 V HN 0.749 nan 8.190 nan 0.000 0.443 302 N N 1.578 120.150 118.700 -0.214 0.000 2.216 302 N HA 0.022 4.762 4.740 -0.001 0.000 0.183 302 N C 0.108 175.632 175.510 0.023 0.000 1.017 302 N CA 1.718 54.693 53.050 -0.126 0.000 0.861 302 N CB -0.387 37.966 38.487 -0.223 0.000 0.986 302 N HN 1.069 nan 8.380 nan 0.000 0.428 303 D N -2.365 118.128 120.400 0.154 0.000 2.692 303 D HA 0.124 4.764 4.640 -0.001 0.000 0.303 303 D C 0.490 176.912 176.300 0.203 0.000 1.278 303 D CA -0.712 53.391 54.000 0.172 0.000 0.852 303 D CB 0.398 41.302 40.800 0.173 0.000 1.375 303 D HN -0.127 nan 8.370 nan 0.000 0.453 304 I N 0.350 120.996 120.570 0.126 0.000 2.454 304 I HA -0.206 3.963 4.170 -0.001 0.000 0.254 304 I C 1.704 177.886 176.117 0.108 0.000 1.156 304 I CA 1.762 63.122 61.300 0.100 0.000 1.433 304 I CB -0.023 38.016 38.000 0.064 0.000 1.082 304 I HN 0.525 nan 8.210 nan 0.000 0.432 305 S N -0.514 115.236 115.700 0.082 0.000 2.507 305 S HA -0.160 4.310 4.470 -0.001 0.000 0.235 305 S C 1.390 175.979 174.600 -0.019 0.000 0.988 305 S CA 0.708 58.898 58.200 -0.016 0.000 0.944 305 S CB -0.559 62.548 63.200 -0.155 0.000 0.762 305 S HN 0.606 nan 8.310 nan 0.000 0.526 306 Y N 0.934 121.305 120.300 0.117 0.000 2.458 306 Y HA 0.323 4.873 4.550 -0.000 0.000 0.256 306 Y C 1.766 177.577 175.900 -0.147 0.000 1.159 306 Y CA -0.483 57.628 58.100 0.019 0.000 1.261 306 Y CB -0.171 38.257 38.460 -0.053 0.000 1.119 306 Y HN 0.284 nan 8.280 nan 0.000 0.524 307 D N 0.829 121.300 120.400 0.119 0.000 2.149 307 D HA -0.236 4.404 4.640 -0.001 0.000 0.198 307 D C 2.073 178.371 176.300 -0.003 0.000 0.990 307 D CA 1.817 55.846 54.000 0.048 0.000 0.839 307 D CB -0.213 40.639 40.800 0.087 0.000 0.948 307 D HN 0.511 nan 8.370 nan 0.000 0.460 308 W N 2.063 123.387 121.300 0.039 0.000 2.331 308 W HA -0.205 4.455 4.660 -0.000 0.000 0.291 308 W C 1.038 177.578 176.519 0.035 0.000 1.214 308 W CA 1.270 58.630 57.345 0.025 0.000 1.228 308 W CB -0.823 28.642 29.460 0.008 0.000 1.135 308 W HN 0.179 nan 8.180 nan 0.000 0.537 309 K N 0.398 120.162 120.400 -1.061 0.000 2.410 309 K HA 0.492 4.811 4.320 -0.001 0.000 0.200 309 K C 1.527 177.870 176.600 -0.429 0.000 1.023 309 K CA 0.617 56.295 56.287 -1.015 0.000 1.149 309 K CB 0.079 31.622 32.500 -1.595 0.000 0.859 309 K HN -0.009 nan 8.250 nan 0.000 0.514 310 A N 0.883 123.547 122.820 -0.259 0.000 2.267 310 A HA 0.132 4.451 4.320 -0.001 0.000 0.213 310 A C 0.215 177.754 177.584 -0.075 0.000 1.192 310 A CA 0.169 52.119 52.037 -0.146 0.000 0.851 310 A CB 0.255 19.195 19.000 -0.100 0.000 0.881 310 A HN 0.236 nan 8.150 nan 0.000 0.494 311 T N 1.146 115.669 114.554 -0.051 0.000 2.864 311 T HA 0.560 4.910 4.350 -0.001 0.000 0.299 311 T C -0.474 174.235 174.700 0.014 0.000 1.011 311 T CA -0.244 61.854 62.100 -0.003 0.000 0.975 311 T CB 1.015 69.885 68.868 0.003 0.000 0.962 311 T HN 0.185 nan 8.240 nan 0.000 0.448 312 L N 2.854 124.116 121.223 0.065 0.000 2.379 312 L HA 0.770 5.110 4.340 -0.001 0.000 0.269 312 L C 0.028 176.935 176.870 0.063 0.000 1.084 312 L CA -0.892 54.008 54.840 0.100 0.000 0.802 312 L CB 1.374 43.566 42.059 0.222 0.000 1.175 312 L HN 0.321 nan 8.230 nan 0.000 0.448 313 V N 1.201 121.013 119.914 -0.170 0.000 2.823 313 V HA 0.994 5.114 4.120 -0.001 0.000 0.312 313 V C -0.153 175.307 176.094 -1.057 0.000 1.072 313 V CA 0.168 62.163 62.300 -0.510 0.000 0.937 313 V CB 1.861 33.513 31.823 -0.287 0.000 1.013 313 V HN 0.876 nan 8.190 nan 0.000 0.430 314 G N 3.565 111.293 108.800 -1.787 0.000 2.561 314 G HA2 0.563 4.522 3.960 -0.001 0.000 0.310 314 G HA3 0.563 4.522 3.960 -0.001 0.000 0.310 314 G C -1.831 172.356 174.900 -1.189 0.000 1.292 314 G CA -0.056 44.119 45.100 -1.542 0.000 0.811 314 G HN 1.472 nan 8.290 nan 0.000 0.482 315 Y N -0.935 119.058 120.300 -0.510 0.000 2.602 315 Y HA 0.850 5.400 4.550 -0.000 0.000 0.342 315 Y C -0.740 175.381 175.900 0.369 0.000 1.029 315 Y CA -1.450 56.617 58.100 -0.056 0.000 1.080 315 Y CB 1.803 40.259 38.460 -0.007 0.000 1.284 315 Y HN 0.582 nan 8.280 nan 0.000 0.485 316 N N 1.221 120.247 118.700 0.542 0.000 2.371 316 N HA 0.315 5.054 4.740 -0.001 0.000 0.280 316 N C -2.190 173.563 175.510 0.405 0.000 1.084 316 N CA -1.048 52.212 53.050 0.350 0.000 0.892 316 N CB 1.431 40.115 38.487 0.328 0.000 1.653 316 N HN 0.579 nan 8.380 nan 0.000 0.480 317 N N 1.592 120.444 118.700 0.252 0.000 2.408 317 N HA 0.419 5.158 4.740 -0.001 0.000 0.280 317 N C -1.450 174.150 175.510 0.150 0.000 1.002 317 N CA -0.088 53.138 53.050 0.293 0.000 0.907 317 N CB 1.109 39.766 38.487 0.283 0.000 1.161 317 N HN 0.310 nan 8.380 nan 0.000 0.488 318 F N 0.333 120.429 119.950 0.244 0.000 2.480 318 F HA 0.453 4.980 4.527 -0.001 0.000 0.329 318 F C 1.087 177.107 175.800 0.366 0.000 1.091 318 F CA -0.575 57.576 58.000 0.251 0.000 0.972 318 F CB 1.748 40.813 39.000 0.108 0.000 1.150 318 F HN 0.261 nan 8.300 nan 0.000 0.467 319 T N -0.515 114.384 114.554 0.575 0.000 2.916 319 T HA 0.591 4.941 4.350 -0.001 0.000 0.292 319 T C -0.408 174.513 174.700 0.367 0.000 1.055 319 T CA -1.223 61.164 62.100 0.478 0.000 1.009 319 T CB 1.612 70.628 68.868 0.246 0.000 1.118 319 T HN 0.511 nan 8.240 nan 0.000 0.497 320 R N 0.627 121.120 120.500 -0.012 0.000 2.438 320 R HA 0.341 4.681 4.340 -0.001 0.000 0.287 320 R C -0.560 175.611 176.300 -0.214 0.000 1.077 320 R CA -0.804 55.021 56.100 -0.458 0.000 1.034 320 R CB 0.289 30.208 30.300 -0.636 0.000 0.993 320 R HN 0.360 nan 8.270 nan 0.000 0.459 321 L N 3.815 124.898 121.223 -0.233 0.000 2.385 321 L HA 0.033 4.372 4.340 -0.001 0.000 0.281 321 L C 0.473 177.259 176.870 -0.140 0.000 1.106 321 L CA 1.069 55.832 54.840 -0.129 0.000 0.856 321 L CB -0.213 41.785 42.059 -0.102 0.000 1.186 321 L HN 0.964 nan 8.230 nan 0.000 0.453 322 S N 0.000 115.643 115.700 -0.095 0.000 2.498 322 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 322 S CA 0.000 58.150 58.200 -0.083 0.000 1.107 322 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517