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 1jmx_1_G DATA FIRST_RESID 3 DATA SEQUENCE AVAGCTATTD PGWEVDAFGG VSSLCQPMEA DLYGCSDPCW XPAQVPDMMS DATA SEQUENCE TYQDWNAQAS NSAEDWRNLG TVFPKDK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.000 3 A C 0.000 177.591 177.584 0.011 0.000 0.000 3 A CA 0.000 52.045 52.037 0.013 0.000 0.000 3 A CB 0.000 19.007 19.000 0.012 0.000 0.000 4 V N 1.647 121.569 119.914 0.014 0.000 2.667 4 V HA 0.606 4.725 4.120 -0.000 0.000 0.308 4 V C 1.515 177.616 176.094 0.012 0.000 1.048 4 V CA 0.374 62.682 62.300 0.012 0.000 0.928 4 V CB 1.743 33.575 31.823 0.014 0.000 1.004 4 V HN 1.869 nan 8.190 nan 0.000 0.444 5 A N 3.711 126.535 122.820 0.006 0.000 1.917 5 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 5 A C 1.815 179.400 177.584 0.003 0.000 1.182 5 A CA 2.029 54.067 52.037 0.002 0.000 0.633 5 A CB -0.714 18.284 19.000 -0.003 0.000 0.819 5 A HN 1.195 nan 8.150 nan 0.000 0.448 6 G N -2.039 106.766 108.800 0.008 0.000 3.383 6 G HA2 0.363 4.323 3.960 -0.000 0.000 0.251 6 G HA3 0.363 4.323 3.960 -0.000 0.000 0.251 6 G C -0.098 174.822 174.900 0.032 0.000 1.203 6 G CA 0.281 45.388 45.100 0.011 0.000 0.852 6 G HN 0.422 nan 8.290 nan 0.000 0.531 7 C N 0.207 119.535 119.300 0.045 0.000 2.634 7 C HA 0.596 5.056 4.460 -0.000 0.000 0.313 7 C C 0.548 175.572 174.990 0.057 0.000 1.198 7 C CA -0.688 58.373 59.018 0.072 0.000 1.605 7 C CB 1.363 29.142 27.740 0.066 0.000 2.196 7 C HN 0.356 nan 8.230 nan 0.000 0.486 8 T N 1.295 115.903 114.554 0.090 0.000 2.926 8 T HA 0.363 4.713 4.350 -0.000 0.000 0.307 8 T C 0.894 175.631 174.700 0.061 0.000 1.059 8 T CA 0.072 62.215 62.100 0.072 0.000 1.122 8 T CB 0.908 69.840 68.868 0.106 0.000 0.972 8 T HN 0.880 nan 8.240 nan 0.000 0.545 9 A N 1.578 124.420 122.820 0.036 0.000 2.343 9 A HA 0.278 4.598 4.320 -0.000 0.000 0.223 9 A C 1.449 179.049 177.584 0.027 0.000 1.214 9 A CA -0.037 52.016 52.037 0.026 0.000 0.900 9 A CB -0.018 18.988 19.000 0.009 0.000 0.942 9 A HN 0.800 nan 8.150 nan 0.000 0.507 10 T N 1.771 116.347 114.554 0.036 0.000 2.782 10 T HA 0.338 4.688 4.350 -0.000 0.000 0.298 10 T C 0.174 174.940 174.700 0.109 0.000 0.944 10 T CA 0.298 62.427 62.100 0.048 0.000 1.001 10 T CB -0.562 68.303 68.868 -0.004 0.000 0.932 10 T HN 0.319 nan 8.240 nan 0.000 0.524 11 T N 1.718 116.320 114.554 0.080 0.000 3.151 11 T HA 0.364 4.714 4.350 -0.000 0.000 0.332 11 T C -0.373 174.372 174.700 0.075 0.000 1.245 11 T CA -0.852 61.288 62.100 0.067 0.000 1.019 11 T CB 0.266 69.127 68.868 -0.011 0.000 1.109 11 T HN 0.515 nan 8.240 nan 0.000 0.621 12 D N 3.809 124.301 120.400 0.153 0.000 2.963 12 D HA 0.193 4.833 4.640 -0.000 0.000 0.361 12 D C -1.001 175.320 176.300 0.036 0.000 1.317 12 D CA -0.962 53.112 54.000 0.123 0.000 0.832 12 D CB 1.225 42.209 40.800 0.305 0.000 1.135 12 D HN 0.485 nan 8.370 nan 0.000 0.476 13 P HA 0.208 nan 4.420 nan 0.000 0.245 13 P C 0.671 177.994 177.300 0.039 0.000 1.206 13 P CA 0.310 63.411 63.100 0.002 0.000 0.781 13 P CB 1.224 32.921 31.700 -0.006 0.000 0.994 14 G N -0.992 107.883 108.800 0.125 0.000 2.325 14 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.285 14 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.285 14 G C -0.959 174.119 174.900 0.298 0.000 1.303 14 G CA -0.211 44.995 45.100 0.176 0.000 0.970 14 G HN 0.152 nan 8.290 nan 0.000 0.490 15 W N -0.980 120.343 121.300 0.039 0.000 4.545 15 W HA 0.279 4.939 4.660 -0.000 0.000 0.198 15 W C 1.692 178.224 176.519 0.022 0.000 1.012 15 W CA 1.031 58.398 57.345 0.036 0.000 1.903 15 W CB 0.726 30.212 29.460 0.044 0.000 0.746 15 W HN 0.635 nan 8.180 nan 0.000 0.948 16 E N 0.234 120.446 120.200 0.021 0.000 2.244 16 E HA 0.130 4.480 4.350 -0.000 0.000 0.196 16 E C -0.325 176.257 176.600 -0.031 0.000 0.939 16 E CA 0.885 57.278 56.400 -0.012 0.000 0.884 16 E CB 1.107 30.862 29.700 0.091 0.000 0.850 16 E HN -0.195 nan 8.360 nan 0.000 0.481 17 V N 1.774 121.698 119.914 0.016 0.000 3.000 17 V HA 0.160 4.280 4.120 -0.000 0.000 0.300 17 V C -1.116 174.988 176.094 0.017 0.000 1.251 17 V CA -1.125 61.180 62.300 0.008 0.000 0.972 17 V CB 2.059 33.892 31.823 0.017 0.000 1.065 17 V HN 0.220 nan 8.190 nan 0.000 0.431 18 D N 3.023 123.431 120.400 0.015 0.000 2.414 18 D HA 0.471 5.111 4.640 -0.000 0.000 0.251 18 D C 1.269 177.529 176.300 -0.068 0.000 1.252 18 D CA 0.208 54.204 54.000 -0.007 0.000 0.999 18 D CB 0.974 41.798 40.800 0.041 0.000 1.093 18 D HN 0.623 nan 8.370 nan 0.000 0.515 19 A N -0.724 121.956 122.820 -0.233 0.000 1.972 19 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 19 A C 1.934 179.346 177.584 -0.287 0.000 1.169 19 A CA 0.798 52.639 52.037 -0.326 0.000 0.635 19 A CB -1.073 17.616 19.000 -0.519 0.000 0.810 19 A HN 0.569 nan 8.150 nan 0.000 0.446 20 F N -0.645 119.312 119.950 0.011 0.000 2.802 20 F HA 0.270 4.797 4.527 -0.000 0.000 0.300 20 F C 1.917 177.719 175.800 0.002 0.000 1.168 20 F CA 0.688 58.691 58.000 0.005 0.000 1.433 20 F CB -0.025 38.975 39.000 -0.000 0.000 1.115 20 F HN 0.382 nan 8.300 nan 0.000 0.582 21 G N 0.151 109.026 108.800 0.125 0.000 2.157 21 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.239 21 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.239 21 G C 0.486 175.428 174.900 0.071 0.000 0.982 21 G CA -0.219 44.928 45.100 0.079 0.000 0.650 21 G HN 0.748 nan 8.290 nan 0.000 0.527 22 G N -1.631 107.227 108.800 0.096 0.000 3.212 22 G HA2 0.742 4.702 3.960 -0.000 0.000 0.188 22 G HA3 0.742 4.702 3.960 -0.000 0.000 0.188 22 G C 0.902 175.826 174.900 0.039 0.000 1.254 22 G CA 0.777 45.913 45.100 0.059 0.000 0.957 22 G HN 1.378 nan 8.290 nan 0.000 0.596 23 V N -1.938 117.987 119.914 0.017 0.000 3.398 23 V HA 0.236 4.356 4.120 -0.000 0.000 0.298 23 V C 1.880 177.966 176.094 -0.012 0.000 1.496 23 V CA 1.170 63.460 62.300 -0.017 0.000 1.044 23 V CB 0.155 31.947 31.823 -0.052 0.000 0.880 23 V HN 0.733 nan 8.190 nan 0.000 0.443 24 S N 0.046 115.756 115.700 0.018 0.000 2.395 24 S HA -0.085 4.385 4.470 -0.000 0.000 0.225 24 S C 1.916 176.541 174.600 0.042 0.000 1.027 24 S CA 1.560 59.765 58.200 0.009 0.000 0.965 24 S CB -0.315 62.879 63.200 -0.011 0.000 0.812 24 S HN 0.546 nan 8.310 nan 0.000 0.482 25 S N 0.569 116.348 115.700 0.131 0.000 2.555 25 S HA 0.301 4.770 4.470 -0.000 0.000 0.230 25 S C 0.717 175.370 174.600 0.087 0.000 0.978 25 S CA -0.229 58.086 58.200 0.192 0.000 0.934 25 S CB -0.753 62.729 63.200 0.471 0.000 0.766 25 S HN 0.442 nan 8.310 nan 0.000 0.533 26 L N 0.489 121.730 121.223 0.031 0.000 2.470 26 L HA 0.192 4.532 4.340 -0.000 0.000 0.243 26 L C 0.837 177.685 176.870 -0.038 0.000 1.227 26 L CA -0.745 54.081 54.840 -0.025 0.000 0.824 26 L CB -0.019 41.986 42.059 -0.091 0.000 1.175 26 L HN 0.129 nan 8.230 nan 0.000 0.503 27 C N 1.043 120.303 119.300 -0.066 0.000 2.637 27 C HA 0.149 4.609 4.460 -0.000 0.000 0.418 27 C C -0.003 174.933 174.990 -0.090 0.000 1.319 27 C CA -0.518 58.464 59.018 -0.061 0.000 1.949 27 C CB -0.293 27.418 27.740 -0.048 0.000 2.639 27 C HN 0.522 nan 8.230 nan 0.000 0.594 28 Q N 5.361 125.119 119.800 -0.069 0.000 2.394 28 Q HA 0.366 4.706 4.340 -0.000 0.000 0.261 28 Q C -1.967 173.990 176.000 -0.072 0.000 1.023 28 Q CA -1.048 54.709 55.803 -0.077 0.000 0.720 28 Q CB 1.185 29.887 28.738 -0.059 0.000 1.241 28 Q HN 0.711 nan 8.270 nan 0.000 0.483 29 P HA 0.196 nan 4.420 nan 0.000 0.277 29 P C 0.842 178.057 177.300 -0.141 0.000 1.271 29 P CA -0.656 62.365 63.100 -0.133 0.000 0.795 29 P CB 0.945 32.548 31.700 -0.161 0.000 1.101 30 M N 0.488 119.974 119.600 -0.191 0.000 2.195 30 M HA -0.198 4.282 4.480 -0.000 0.000 0.260 30 M C 1.180 177.414 176.300 -0.111 0.000 1.066 30 M CA 2.077 57.243 55.300 -0.223 0.000 1.089 30 M CB -1.011 31.373 32.600 -0.360 0.000 1.377 30 M HN 0.324 nan 8.290 nan 0.000 0.411 31 E N 0.705 120.834 120.200 -0.117 0.000 2.209 31 E HA -0.078 4.272 4.350 -0.000 0.000 0.196 31 E C 1.976 178.513 176.600 -0.105 0.000 0.993 31 E CA 1.596 57.936 56.400 -0.100 0.000 0.819 31 E CB -0.482 29.148 29.700 -0.116 0.000 0.745 31 E HN 0.687 nan 8.360 nan 0.000 0.477 32 A N 0.465 123.241 122.820 -0.073 0.000 2.067 32 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 32 A C 1.612 179.186 177.584 -0.016 0.000 1.158 32 A CA 1.666 53.676 52.037 -0.045 0.000 0.661 32 A CB -0.095 18.883 19.000 -0.037 0.000 0.801 32 A HN 0.224 nan 8.150 nan 0.000 0.452 33 D N -1.732 118.675 120.400 0.013 0.000 2.469 33 D HA 0.154 4.794 4.640 -0.000 0.000 0.215 33 D C 1.353 177.766 176.300 0.188 0.000 1.154 33 D CA -0.226 53.824 54.000 0.084 0.000 0.832 33 D CB -0.058 40.795 40.800 0.089 0.000 1.008 33 D HN 0.253 nan 8.370 nan 0.000 0.506 34 L N -0.172 121.120 121.223 0.115 0.000 2.005 34 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 34 L C 1.342 178.311 176.870 0.166 0.000 1.072 34 L CA 1.356 56.299 54.840 0.170 0.000 0.744 34 L CB -0.260 41.764 42.059 -0.058 0.000 0.895 34 L HN 0.282 nan 8.230 nan 0.000 0.433 35 Y N -1.171 119.251 120.300 0.203 0.000 2.516 35 Y HA -0.056 4.494 4.550 -0.000 0.000 0.291 35 Y C 2.412 178.386 175.900 0.123 0.000 1.131 35 Y CA 0.162 58.365 58.100 0.172 0.000 1.281 35 Y CB -0.267 38.272 38.460 0.131 0.000 1.013 35 Y HN 0.260 nan 8.280 nan 0.000 0.554 36 G N -1.131 107.792 108.800 0.204 0.000 2.448 36 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 36 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 36 G C 1.639 176.594 174.900 0.092 0.000 1.135 36 G CA 1.003 46.166 45.100 0.105 0.000 0.784 36 G HN 0.492 nan 8.290 nan 0.000 0.543 37 C N -0.509 118.880 119.300 0.148 0.000 2.507 37 C HA 0.244 4.704 4.460 -0.000 0.000 0.280 37 C C 3.139 178.207 174.990 0.130 0.000 1.345 37 C CA 1.383 60.478 59.018 0.130 0.000 1.736 37 C CB -0.492 27.272 27.740 0.040 0.000 2.060 37 C HN 0.355 nan 8.230 nan 0.000 0.498 38 S N 0.326 116.138 115.700 0.187 0.000 2.362 38 S HA -0.100 4.370 4.470 -0.000 0.000 0.221 38 S C 1.457 176.175 174.600 0.196 0.000 1.032 38 S CA 1.810 60.133 58.200 0.205 0.000 0.973 38 S CB -0.486 62.984 63.200 0.451 0.000 0.849 38 S HN 0.644 nan 8.310 nan 0.000 0.465 39 D N 1.674 122.201 120.400 0.212 0.000 2.116 39 D HA -0.072 4.568 4.640 -0.000 0.000 0.193 39 D C -1.030 175.353 176.300 0.138 0.000 0.998 39 D CA 1.443 55.534 54.000 0.152 0.000 0.836 39 D CB -1.157 39.723 40.800 0.132 0.000 0.951 39 D HN 0.480 nan 8.370 nan 0.000 0.449 40 P HA 0.240 nan 4.420 nan 0.000 0.263 40 P C -0.480 176.955 177.300 0.225 0.000 1.448 40 P CA -0.048 63.182 63.100 0.218 0.000 0.983 40 P CB -0.174 31.710 31.700 0.306 0.000 1.481 41 C N -1.321 118.072 119.300 0.155 0.000 4.056 41 C HA -0.150 4.310 4.460 -0.000 0.000 0.302 41 C C 1.144 176.171 174.990 0.062 0.000 1.356 41 C CA -0.458 58.602 59.018 0.070 0.000 2.074 41 C CB -3.116 24.628 27.740 0.007 0.000 1.328 41 C HN 0.499 nan 8.230 nan 0.000 0.684 45 A N 0.375 123.130 122.820 -0.108 0.000 2.067 45 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 45 A C 2.039 179.558 177.584 -0.108 0.000 1.156 45 A CA 1.910 53.897 52.037 -0.083 0.000 0.683 45 A CB -0.019 18.944 19.000 -0.061 0.000 0.808 45 A HN 0.347 nan 8.150 nan 0.000 0.455 46 Q N -1.606 118.086 119.800 -0.180 0.000 2.580 46 Q HA 0.268 4.608 4.340 -0.000 0.000 0.239 46 Q C -0.109 175.684 176.000 -0.345 0.000 0.873 46 Q CA 0.577 56.257 55.803 -0.205 0.000 0.951 46 Q CB 0.639 29.266 28.738 -0.186 0.000 1.172 46 Q HN 0.278 nan 8.270 nan 0.000 0.616 47 V N 3.083 122.685 119.914 -0.521 0.000 2.370 47 V HA 0.380 4.500 4.120 -0.000 0.000 0.279 47 V C -2.412 173.353 176.094 -0.549 0.000 1.029 47 V CA -2.152 59.778 62.300 -0.617 0.000 0.870 47 V CB 1.175 32.512 31.823 -0.809 0.000 0.984 47 V HN 0.038 nan 8.190 nan 0.000 0.451 48 P HA 0.061 nan 4.420 nan 0.000 0.262 48 P C -0.353 176.754 177.300 -0.323 0.000 1.199 48 P CA -0.082 62.558 63.100 -0.767 0.000 0.763 48 P CB 0.229 30.936 31.700 -1.654 0.000 0.790 49 D N 4.682 125.103 120.400 0.035 0.000 2.363 49 D HA -0.026 4.614 4.640 -0.000 0.000 0.263 49 D C 0.501 176.872 176.300 0.118 0.000 1.258 49 D CA 0.141 54.186 54.000 0.074 0.000 0.907 49 D CB 0.692 41.508 40.800 0.026 0.000 1.107 49 D HN 0.351 nan 8.370 nan 0.000 0.495 50 M N 2.372 122.051 119.600 0.131 0.000 2.541 50 M HA -0.009 4.471 4.480 -0.000 0.000 0.252 50 M C 1.975 178.319 176.300 0.075 0.000 1.125 50 M CA 0.181 55.563 55.300 0.137 0.000 1.091 50 M CB 0.121 32.822 32.600 0.169 0.000 1.420 50 M HN 0.493 nan 8.290 nan 0.000 0.486 51 M N -0.652 118.983 119.600 0.058 0.000 2.288 51 M HA -0.116 4.364 4.480 -0.000 0.000 0.266 51 M C 1.052 177.355 176.300 0.005 0.000 1.072 51 M CA 1.493 56.816 55.300 0.037 0.000 1.132 51 M CB 0.277 32.905 32.600 0.045 0.000 1.386 51 M HN 0.119 nan 8.290 nan 0.000 0.432 52 S N -1.450 114.237 115.700 -0.021 0.000 3.472 52 S HA 0.104 4.574 4.470 -0.000 0.000 0.247 52 S C 1.512 176.034 174.600 -0.130 0.000 1.084 52 S CA 0.450 58.612 58.200 -0.064 0.000 0.795 52 S CB 0.212 63.371 63.200 -0.069 0.000 0.892 52 S HN 0.366 nan 8.310 nan 0.000 0.513 53 T N 1.338 115.757 114.554 -0.224 0.000 2.770 53 T HA 0.060 4.410 4.350 -0.000 0.000 0.258 53 T C -0.078 174.243 174.700 -0.632 0.000 1.039 53 T CA 1.135 62.928 62.100 -0.511 0.000 1.143 53 T CB -0.308 68.090 68.868 -0.784 0.000 0.866 53 T HN 0.376 nan 8.240 nan 0.000 0.428 54 Y N 1.946 122.233 120.300 -0.022 0.000 2.726 54 Y HA 0.411 4.961 4.550 -0.000 0.000 0.367 54 Y C 1.473 177.422 175.900 0.081 0.000 1.038 54 Y CA -1.094 57.018 58.100 0.020 0.000 1.174 54 Y CB -0.340 38.095 38.460 -0.042 0.000 1.265 54 Y HN 0.144 nan 8.280 nan 0.000 0.622 55 Q N 0.269 120.141 119.800 0.120 0.000 2.234 55 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 55 Q C 0.208 176.279 176.000 0.119 0.000 0.980 55 Q CA 1.374 57.237 55.803 0.100 0.000 0.869 55 Q CB 0.197 28.959 28.738 0.040 0.000 0.912 55 Q HN 0.611 nan 8.270 nan 0.000 0.436 56 D N -1.221 119.266 120.400 0.147 0.000 2.643 56 D HA -0.011 4.629 4.640 -0.000 0.000 0.244 56 D C 0.534 176.934 176.300 0.167 0.000 1.257 56 D CA -0.218 53.849 54.000 0.111 0.000 0.831 56 D CB 0.003 40.844 40.800 0.068 0.000 1.043 56 D HN 0.284 nan 8.370 nan 0.000 0.488 57 W N 3.121 124.450 121.300 0.049 0.000 2.338 57 W HA -0.198 4.462 4.660 -0.000 0.000 0.304 57 W C 1.440 177.975 176.519 0.027 0.000 1.212 57 W CA 1.373 58.750 57.345 0.052 0.000 1.264 57 W CB -0.096 29.410 29.460 0.077 0.000 1.142 57 W HN 0.026 nan 8.180 nan 0.000 0.512 58 N N 0.480 119.079 118.700 -0.167 0.000 2.346 58 N HA 0.115 4.855 4.740 -0.000 0.000 0.225 58 N C 1.148 176.529 175.510 -0.215 0.000 1.144 58 N CA 0.836 53.670 53.050 -0.359 0.000 0.837 58 N CB -0.821 37.337 38.487 -0.550 0.000 1.069 58 N HN 0.141 nan 8.380 nan 0.000 0.487 59 A N 0.782 123.524 122.820 -0.130 0.000 1.892 59 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 59 A C 1.807 179.342 177.584 -0.082 0.000 1.188 59 A CA 1.311 53.298 52.037 -0.082 0.000 0.631 59 A CB -0.248 18.728 19.000 -0.039 0.000 0.822 59 A HN 0.346 nan 8.150 nan 0.000 0.447 60 Q N -1.274 118.468 119.800 -0.097 0.000 2.246 60 Q HA 0.443 4.783 4.340 -0.000 0.000 0.202 60 Q C 0.259 176.206 176.000 -0.087 0.000 0.883 60 Q CA 0.759 56.513 55.803 -0.083 0.000 0.952 60 Q CB 0.174 28.864 28.738 -0.080 0.000 1.078 60 Q HN 0.600 nan 8.270 nan 0.000 0.493 61 A N -0.262 122.502 122.820 -0.092 0.000 3.234 61 A HA 0.346 4.666 4.320 -0.000 0.000 0.247 61 A C 0.934 178.543 177.584 0.041 0.000 0.938 61 A CA -0.328 51.688 52.037 -0.035 0.000 1.039 61 A CB 0.297 19.263 19.000 -0.057 0.000 1.197 61 A HN 0.041 nan 8.150 nan 0.000 0.498 62 S N 0.743 116.444 115.700 0.002 0.000 2.383 62 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 62 S C 1.118 175.804 174.600 0.144 0.000 1.030 62 S CA 1.271 59.481 58.200 0.017 0.000 1.002 62 S CB -0.162 63.034 63.200 -0.007 0.000 0.829 62 S HN 0.712 nan 8.310 nan 0.000 0.467 63 N N 1.160 119.933 118.700 0.121 0.000 2.589 63 N HA 0.177 4.917 4.740 -0.000 0.000 0.232 63 N C 0.789 176.388 175.510 0.148 0.000 1.015 63 N CA 0.029 53.156 53.050 0.129 0.000 0.931 63 N CB 1.086 39.618 38.487 0.075 0.000 1.150 63 N HN 0.187 nan 8.380 nan 0.000 0.512 64 S N 2.358 118.164 115.700 0.176 0.000 2.423 64 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 64 S C 1.873 176.574 174.600 0.168 0.000 1.014 64 S CA 0.833 59.099 58.200 0.109 0.000 0.965 64 S CB -0.147 62.947 63.200 -0.176 0.000 0.785 64 S HN 0.466 nan 8.310 nan 0.000 0.495 65 A N 2.713 125.607 122.820 0.123 0.000 1.933 65 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 65 A C 2.235 179.976 177.584 0.263 0.000 1.175 65 A CA 1.480 53.598 52.037 0.135 0.000 0.628 65 A CB -0.485 18.558 19.000 0.071 0.000 0.814 65 A HN 0.879 nan 8.150 nan 0.000 0.444 66 E N -1.961 118.359 120.200 0.199 0.000 2.447 66 E HA 0.056 4.406 4.350 -0.000 0.000 0.204 66 E C -0.293 176.326 176.600 0.031 0.000 0.977 66 E CA 0.303 56.797 56.400 0.157 0.000 0.950 66 E CB 0.110 29.856 29.700 0.077 0.000 0.975 66 E HN 0.388 nan 8.360 nan 0.000 0.496 67 D N 1.095 121.512 120.400 0.028 0.000 2.559 67 D HA 0.025 4.665 4.640 -0.000 0.000 0.234 67 D C 1.102 177.323 176.300 -0.132 0.000 1.226 67 D CA -0.308 53.625 54.000 -0.111 0.000 0.830 67 D CB -0.161 40.605 40.800 -0.057 0.000 1.028 67 D HN 0.388 nan 8.370 nan 0.000 0.492 68 W N 0.985 122.269 121.300 -0.027 0.000 2.364 68 W HA -0.080 4.580 4.660 -0.000 0.000 0.281 68 W C 1.208 177.710 176.519 -0.028 0.000 1.219 68 W CA 0.047 57.370 57.345 -0.035 0.000 1.220 68 W CB -0.855 28.590 29.460 -0.024 0.000 1.127 68 W HN -0.033 nan 8.180 nan 0.000 0.556 69 R N 0.788 120.822 120.500 -0.778 0.000 2.148 69 R HA -0.093 4.247 4.340 -0.000 0.000 0.227 69 R C 1.510 177.655 176.300 -0.259 0.000 1.103 69 R CA 1.233 56.967 56.100 -0.610 0.000 0.983 69 R CB -0.372 29.433 30.300 -0.825 0.000 0.874 69 R HN 0.104 nan 8.270 nan 0.000 0.451 70 N N 0.594 119.157 118.700 -0.228 0.000 2.521 70 N HA -0.003 4.737 4.740 -0.000 0.000 0.188 70 N C -0.080 175.343 175.510 -0.145 0.000 1.146 70 N CA 0.535 53.491 53.050 -0.157 0.000 0.893 70 N CB 0.156 38.554 38.487 -0.149 0.000 0.975 70 N HN 0.159 nan 8.380 nan 0.000 0.451 71 L N 0.674 121.817 121.223 -0.133 0.000 2.313 71 L HA 0.348 4.688 4.340 -0.000 0.000 0.282 71 L C 1.163 178.063 176.870 0.050 0.000 1.092 71 L CA -0.625 54.100 54.840 -0.192 0.000 0.831 71 L CB 0.976 42.903 42.059 -0.220 0.000 1.159 71 L HN -0.004 nan 8.230 nan 0.000 0.442 72 G N 1.351 110.226 108.800 0.126 0.000 2.511 72 G HA2 0.545 4.505 3.960 -0.000 0.000 0.316 72 G HA3 0.545 4.505 3.960 -0.000 0.000 0.316 72 G C -0.196 174.904 174.900 0.332 0.000 1.210 72 G CA -0.413 44.813 45.100 0.209 0.000 0.969 72 G HN 0.525 nan 8.290 nan 0.000 0.492 73 T N -2.060 112.607 114.554 0.189 0.000 2.904 73 T HA 0.351 4.701 4.350 -0.000 0.000 0.290 73 T C 1.282 176.015 174.700 0.056 0.000 1.018 73 T CA 0.062 62.235 62.100 0.121 0.000 1.075 73 T CB 1.589 70.519 68.868 0.104 0.000 0.986 73 T HN 1.046 nan 8.240 nan 0.000 0.523 74 V N -1.238 118.633 119.914 -0.071 0.000 3.565 74 V HA 0.415 4.535 4.120 -0.000 0.000 0.260 74 V C 0.571 176.662 176.094 -0.005 0.000 1.231 74 V CA -0.400 61.799 62.300 -0.168 0.000 1.100 74 V CB -1.051 30.303 31.823 -0.781 0.000 0.807 74 V HN 0.747 nan 8.190 nan 0.000 0.454 75 F N 5.258 125.179 119.950 -0.049 0.000 2.504 75 F HA 0.512 5.039 4.527 -0.000 0.000 0.369 75 F C -1.492 174.323 175.800 0.025 0.000 1.082 75 F CA -2.691 55.312 58.000 0.006 0.000 1.216 75 F CB 0.787 39.787 39.000 -0.000 0.000 1.108 75 F HN 0.080 nan 8.300 nan 0.000 0.554 76 P HA -0.016 nan 4.420 nan 0.000 0.244 76 P C -0.465 176.681 177.300 -0.258 0.000 1.723 76 P CA -0.106 62.778 63.100 -0.361 0.000 1.110 76 P CB 0.115 31.592 31.700 -0.372 0.000 1.972 77 K N 2.045 122.460 120.400 0.025 0.000 2.319 77 K HA 0.086 4.406 4.320 -0.000 0.000 0.265 77 K C 0.266 176.910 176.600 0.072 0.000 1.000 77 K CA -0.154 56.230 56.287 0.160 0.000 0.943 77 K CB 0.390 32.998 32.500 0.180 0.000 0.950 77 K HN 0.273 nan 8.250 nan 0.000 0.485 78 D N 3.494 123.946 120.400 0.087 0.000 2.506 78 D HA -0.020 4.620 4.640 -0.000 0.000 0.234 78 D C 0.179 176.503 176.300 0.040 0.000 1.143 78 D CA 1.037 55.069 54.000 0.052 0.000 0.871 78 D CB 0.458 41.291 40.800 0.054 0.000 1.190 78 D HN 0.291 nan 8.370 nan 0.000 0.459 79 K N 0.000 120.415 120.400 0.026 0.000 0.000 79 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 79 K CA 0.000 56.300 56.287 0.021 0.000 0.000 79 K CB 0.000 32.515 32.500 0.025 0.000 0.000 79 K HN 0.000 nan 8.250 nan 0.000 0.000