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 3lxf_1_C DATA FIRST_RESID 2 DATA SEQUENCE TAILVTTRDG TRTEIQAEPG LSLMEALRDA GIDELLALCG GCCSCATCHV DATA SEQUENCE LVAPAFADRL PALSGDENDL LDSSDHRTPH SRLSCQITIN DKLEGLEVEI DATA SEQUENCE APED 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.687 174.700 -0.021 0.000 1.109 2 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 3 A N 1.980 124.787 122.820 -0.021 0.000 2.309 3 A HA 0.726 5.047 4.320 0.002 0.000 0.290 3 A C -0.420 177.129 177.584 -0.059 0.000 1.206 3 A CA -0.550 51.469 52.037 -0.030 0.000 0.850 3 A CB -0.463 18.528 19.000 -0.016 0.000 1.118 3 A HN 0.742 nan 8.150 nan 0.000 0.523 4 I N 2.703 123.232 120.570 -0.068 0.000 2.433 4 I HA 0.265 4.436 4.170 0.002 0.000 0.292 4 I C -0.331 175.735 176.117 -0.086 0.000 1.001 4 I CA -0.112 61.125 61.300 -0.105 0.000 1.119 4 I CB 1.867 39.805 38.000 -0.103 0.000 1.289 4 I HN 0.463 nan 8.210 nan 0.000 0.438 5 L N 6.670 127.831 121.223 -0.104 0.000 2.259 5 L HA 0.452 4.793 4.340 0.002 0.000 0.288 5 L C -0.317 176.510 176.870 -0.073 0.000 1.051 5 L CA -0.523 54.275 54.840 -0.070 0.000 0.824 5 L CB 1.112 43.141 42.059 -0.051 0.000 1.206 5 L HN 0.363 nan 8.230 nan 0.000 0.429 6 V N 3.940 123.820 119.914 -0.056 0.000 2.398 6 V HA 0.443 4.564 4.120 0.002 0.000 0.286 6 V C 0.207 176.277 176.094 -0.041 0.000 1.026 6 V CA -0.032 62.236 62.300 -0.052 0.000 0.868 6 V CB 1.996 33.789 31.823 -0.049 0.000 0.982 6 V HN 0.768 nan 8.190 nan 0.000 0.443 7 T N 6.122 120.651 114.554 -0.042 0.000 2.733 7 T HA 0.425 4.776 4.350 0.002 0.000 0.294 7 T C 0.356 175.030 174.700 -0.043 0.000 0.956 7 T CA 0.037 62.115 62.100 -0.038 0.000 0.987 7 T CB 0.721 69.568 68.868 -0.035 0.000 0.920 7 T HN 1.027 nan 8.240 nan 0.000 0.470 8 T N 1.563 116.093 114.554 -0.039 0.000 2.788 8 T HA 0.303 4.655 4.350 0.002 0.000 0.280 8 T C 1.517 176.188 174.700 -0.049 0.000 0.984 8 T CA -0.932 61.143 62.100 -0.042 0.000 0.972 8 T CB 0.957 69.805 68.868 -0.034 0.000 1.039 8 T HN 0.494 nan 8.240 nan 0.000 0.530 9 R N 0.693 121.160 120.500 -0.055 0.000 2.152 9 R HA -0.082 4.259 4.340 0.002 0.000 0.232 9 R C 1.687 177.955 176.300 -0.053 0.000 1.117 9 R CA 1.531 57.591 56.100 -0.066 0.000 0.981 9 R CB -0.448 29.809 30.300 -0.072 0.000 0.870 9 R HN 0.820 nan 8.270 nan 0.000 0.451 10 D N -0.916 119.460 120.400 -0.040 0.000 2.371 10 D HA -0.014 4.627 4.640 0.002 0.000 0.221 10 D C 1.228 177.510 176.300 -0.029 0.000 0.986 10 D CA 0.996 54.977 54.000 -0.032 0.000 0.899 10 D CB 0.020 40.805 40.800 -0.025 0.000 0.902 10 D HN 0.295 nan 8.370 nan 0.000 0.530 11 G N -0.227 108.553 108.800 -0.033 0.000 2.195 11 G HA2 -0.267 3.694 3.960 0.002 0.000 0.246 11 G HA3 -0.267 3.694 3.960 0.002 0.000 0.246 11 G C 0.532 175.418 174.900 -0.023 0.000 0.984 11 G CA 0.521 45.604 45.100 -0.028 0.000 0.633 11 G HN 0.838 nan 8.290 nan 0.000 0.525 12 T N -1.365 113.175 114.554 -0.023 0.000 2.849 12 T HA 0.683 5.034 4.350 0.002 0.000 0.284 12 T C 0.079 174.766 174.700 -0.022 0.000 1.004 12 T CA 0.384 62.472 62.100 -0.020 0.000 1.021 12 T CB 1.766 70.623 68.868 -0.018 0.000 1.013 12 T HN 1.379 nan 8.240 nan 0.000 0.527 13 R N -0.112 120.377 120.500 -0.019 0.000 2.673 13 R HA 0.677 5.018 4.340 0.002 0.000 0.281 13 R C -1.412 174.876 176.300 -0.019 0.000 0.991 13 R CA -0.618 55.469 56.100 -0.021 0.000 0.896 13 R CB 1.464 31.753 30.300 -0.020 0.000 1.201 13 R HN 0.661 nan 8.270 nan 0.000 0.457 14 T N 1.671 116.211 114.554 -0.023 0.000 2.863 14 T HA 0.311 4.662 4.350 0.002 0.000 0.285 14 T C -1.121 173.564 174.700 -0.025 0.000 1.009 14 T CA -0.782 61.306 62.100 -0.021 0.000 0.989 14 T CB 1.609 70.464 68.868 -0.021 0.000 1.004 14 T HN 0.685 nan 8.240 nan 0.000 0.455 15 E N 2.913 123.100 120.200 -0.021 0.000 2.167 15 E HA 0.497 4.849 4.350 0.002 0.000 0.284 15 E C -0.528 176.059 176.600 -0.023 0.000 1.016 15 E CA -0.696 55.690 56.400 -0.024 0.000 0.817 15 E CB 0.453 30.142 29.700 -0.017 0.000 1.080 15 E HN 0.645 nan 8.360 nan 0.000 0.397 16 I N 0.581 121.133 120.570 -0.029 0.000 2.863 16 I HA 0.490 4.661 4.170 0.002 0.000 0.311 16 I C -0.766 175.337 176.117 -0.025 0.000 1.026 16 I CA -1.187 60.099 61.300 -0.025 0.000 1.077 16 I CB 1.844 39.828 38.000 -0.026 0.000 1.262 16 I HN 0.298 nan 8.210 nan 0.000 0.461 17 Q N 2.705 122.493 119.800 -0.019 0.000 2.278 17 Q HA 0.748 5.089 4.340 0.002 0.000 0.257 17 Q C -0.914 175.075 176.000 -0.018 0.000 0.928 17 Q CA -0.350 55.443 55.803 -0.017 0.000 0.932 17 Q CB 1.891 30.622 28.738 -0.012 0.000 1.221 17 Q HN 0.829 nan 8.270 nan 0.000 0.434 18 A N 2.897 125.705 122.820 -0.019 0.000 2.330 18 A HA 0.431 4.752 4.320 0.002 0.000 0.313 18 A C -0.760 176.816 177.584 -0.013 0.000 1.124 18 A CA -0.678 51.348 52.037 -0.018 0.000 0.774 18 A CB 0.929 19.913 19.000 -0.026 0.000 1.198 18 A HN 0.694 nan 8.150 nan 0.000 0.465 19 E N 3.253 123.447 120.200 -0.010 0.000 2.290 19 E HA 0.240 4.591 4.350 0.002 0.000 0.277 19 E C -2.275 174.322 176.600 -0.006 0.000 1.035 19 E CA -1.750 54.646 56.400 -0.007 0.000 0.873 19 E CB 0.501 30.198 29.700 -0.005 0.000 1.029 19 E HN 0.300 nan 8.360 nan 0.000 0.419 20 P HA -0.042 nan 4.420 nan 0.000 0.263 20 P C 0.449 177.749 177.300 -0.001 0.000 1.175 20 P CA 1.251 64.350 63.100 -0.002 0.000 0.761 20 P CB 0.555 32.255 31.700 0.001 0.000 0.794 21 G N 1.016 109.816 108.800 -0.000 0.000 2.299 21 G HA2 -0.236 3.725 3.960 0.002 0.000 0.237 21 G HA3 -0.236 3.725 3.960 0.002 0.000 0.237 21 G C -0.032 174.868 174.900 -0.000 0.000 1.027 21 G CA -0.328 44.772 45.100 0.001 0.000 0.619 21 G HN 0.468 nan 8.290 nan 0.000 0.513 22 L N 2.142 123.364 121.223 -0.002 0.000 2.472 22 L HA 0.611 4.952 4.340 0.002 0.000 0.260 22 L C 1.625 178.493 176.870 -0.003 0.000 1.209 22 L CA 0.402 55.240 54.840 -0.003 0.000 0.817 22 L CB 1.080 43.136 42.059 -0.005 0.000 1.106 22 L HN 0.691 nan 8.230 nan 0.000 0.479 23 S N 0.773 116.472 115.700 -0.002 0.000 2.632 23 S HA 0.180 4.651 4.470 0.002 0.000 0.267 23 S C 0.992 175.589 174.600 -0.005 0.000 1.276 23 S CA -0.503 57.696 58.200 -0.001 0.000 0.998 23 S CB 0.561 63.762 63.200 0.002 0.000 0.953 23 S HN 0.523 nan 8.310 nan 0.000 0.547 24 L N 1.545 122.764 121.223 -0.006 0.000 2.083 24 L HA -0.058 4.283 4.340 0.002 0.000 0.209 24 L C 2.425 179.290 176.870 -0.008 0.000 1.083 24 L CA 1.892 56.725 54.840 -0.012 0.000 0.752 24 L CB -0.935 41.116 42.059 -0.014 0.000 0.899 24 L HN 0.918 nan 8.230 nan 0.000 0.433 25 M N -0.395 119.204 119.600 -0.001 0.000 2.065 25 M HA -0.261 4.220 4.480 0.002 0.000 0.259 25 M C 2.079 178.378 176.300 -0.002 0.000 1.069 25 M CA 2.135 57.436 55.300 0.002 0.000 1.110 25 M CB -0.592 32.013 32.600 0.008 0.000 1.328 25 M HN 0.428 nan 8.290 nan 0.000 0.405 26 E N 0.103 120.302 120.200 -0.002 0.000 2.077 26 E HA -0.137 4.214 4.350 0.002 0.000 0.193 26 E C 2.036 178.632 176.600 -0.007 0.000 0.989 26 E CA 1.307 57.705 56.400 -0.003 0.000 0.800 26 E CB -0.251 29.448 29.700 -0.003 0.000 0.746 26 E HN 0.658 nan 8.360 nan 0.000 0.452 27 A N 1.340 124.154 122.820 -0.009 0.000 1.865 27 A HA -0.200 4.121 4.320 0.002 0.000 0.217 27 A C 2.117 179.692 177.584 -0.015 0.000 1.191 27 A CA 1.157 53.186 52.037 -0.013 0.000 0.623 27 A CB -0.641 18.348 19.000 -0.017 0.000 0.826 27 A HN 0.117 nan 8.150 nan 0.000 0.444 28 L N 0.023 121.236 121.223 -0.016 0.000 2.021 28 L HA -0.217 4.124 4.340 0.002 0.000 0.215 28 L C 2.697 179.559 176.870 -0.013 0.000 1.074 28 L CA 2.096 56.926 54.840 -0.017 0.000 0.760 28 L CB -1.035 41.015 42.059 -0.016 0.000 0.889 28 L HN 0.413 nan 8.230 nan 0.000 0.433 29 R N -0.818 119.676 120.500 -0.009 0.000 2.090 29 R HA -0.120 4.221 4.340 0.002 0.000 0.228 29 R C 1.769 178.065 176.300 -0.008 0.000 1.110 29 R CA 1.216 57.311 56.100 -0.007 0.000 0.973 29 R CB -0.459 29.838 30.300 -0.004 0.000 0.869 29 R HN 0.358 nan 8.270 nan 0.000 0.440 30 D N 1.026 121.422 120.400 -0.008 0.000 2.218 30 D HA -0.096 4.545 4.640 0.002 0.000 0.204 30 D C 1.418 177.713 176.300 -0.009 0.000 0.976 30 D CA 1.215 55.211 54.000 -0.007 0.000 0.853 30 D CB -0.052 40.744 40.800 -0.007 0.000 0.939 30 D HN 0.251 nan 8.370 nan 0.000 0.481 31 A N -0.456 122.357 122.820 -0.011 0.000 2.238 31 A HA 0.431 4.753 4.320 0.002 0.000 0.208 31 A C 1.684 179.261 177.584 -0.012 0.000 1.177 31 A CA 0.864 52.894 52.037 -0.012 0.000 0.804 31 A CB -0.272 18.718 19.000 -0.016 0.000 0.823 31 A HN 0.222 nan 8.150 nan 0.000 0.482 32 G N -0.375 108.419 108.800 -0.011 0.000 2.137 32 G HA2 -0.182 3.779 3.960 0.002 0.000 0.237 32 G HA3 -0.182 3.779 3.960 0.002 0.000 0.237 32 G C 0.052 174.945 174.900 -0.012 0.000 1.002 32 G CA 0.096 45.190 45.100 -0.010 0.000 0.702 32 G HN 0.413 nan 8.290 nan 0.000 0.515 33 I N 1.787 122.349 120.570 -0.013 0.000 2.270 33 I HA 0.141 4.312 4.170 0.002 0.000 0.294 33 I C 0.829 176.938 176.117 -0.013 0.000 1.164 33 I CA -0.368 60.923 61.300 -0.015 0.000 1.680 33 I CB -0.163 37.826 38.000 -0.019 0.000 1.494 33 I HN 0.003 nan 8.210 nan 0.000 0.767 34 D N 2.618 123.011 120.400 -0.011 0.000 2.264 34 D HA -0.155 4.486 4.640 0.002 0.000 0.208 34 D C 1.698 177.992 176.300 -0.009 0.000 0.966 34 D CA 0.767 54.762 54.000 -0.008 0.000 0.864 34 D CB 0.301 41.096 40.800 -0.007 0.000 0.933 34 D HN 0.496 nan 8.370 nan 0.000 0.499 35 E N -0.046 120.147 120.200 -0.013 0.000 2.164 35 E HA -0.212 4.139 4.350 0.002 0.000 0.206 35 E C 0.623 177.216 176.600 -0.011 0.000 1.032 35 E CA 0.501 56.892 56.400 -0.015 0.000 0.832 35 E CB -0.081 29.605 29.700 -0.023 0.000 0.742 35 E HN 0.134 nan 8.360 nan 0.000 0.460 36 L N 1.864 123.082 121.223 -0.009 0.000 2.342 36 L HA 0.136 4.477 4.340 0.002 0.000 0.285 36 L C -0.580 176.293 176.870 0.004 0.000 1.095 36 L CA 0.262 55.101 54.840 -0.003 0.000 0.843 36 L CB 0.319 42.376 42.059 -0.004 0.000 1.201 36 L HN -0.030 nan 8.230 nan 0.000 0.445 37 L N 4.713 125.942 121.223 0.010 0.000 2.395 37 L HA 0.499 4.840 4.340 0.002 0.000 0.269 37 L C 0.609 177.489 176.870 0.016 0.000 1.133 37 L CA 0.200 55.047 54.840 0.012 0.000 0.812 37 L CB 1.147 43.215 42.059 0.015 0.000 1.125 37 L HN 0.737 nan 8.230 nan 0.000 0.452 38 A N 3.042 125.869 122.820 0.013 0.000 3.248 38 A HA 0.240 4.561 4.320 0.002 0.000 0.315 38 A C 1.011 178.603 177.584 0.012 0.000 0.974 38 A CA -0.401 51.645 52.037 0.014 0.000 0.939 38 A CB 0.074 19.080 19.000 0.010 0.000 1.061 38 A HN 0.669 nan 8.150 nan 0.000 0.481 39 L N 0.602 121.834 121.223 0.014 0.000 2.034 39 L HA -0.254 4.087 4.340 0.002 0.000 0.217 39 L C 2.594 179.470 176.870 0.009 0.000 1.077 39 L CA 3.111 57.958 54.840 0.012 0.000 0.769 39 L CB -0.979 41.089 42.059 0.014 0.000 0.890 39 L HN 0.871 nan 8.230 nan 0.000 0.435 40 C N -1.799 117.507 119.300 0.009 0.000 2.626 40 C HA 0.473 4.934 4.460 0.002 0.000 0.266 40 C C 1.630 176.623 174.990 0.006 0.000 1.317 40 C CA 0.041 59.063 59.018 0.006 0.000 1.716 40 C CB -0.986 26.757 27.740 0.006 0.000 1.819 40 C HN 0.778 nan 8.230 nan 0.000 0.578 41 G N 0.363 109.167 108.800 0.006 0.000 2.182 41 G HA2 0.291 4.252 3.960 0.002 0.000 0.248 41 G HA3 0.291 4.252 3.960 0.002 0.000 0.248 41 G C 0.966 175.869 174.900 0.005 0.000 1.042 41 G CA 0.504 45.607 45.100 0.005 0.000 0.775 41 G HN 2.232 nan 8.290 nan 0.000 0.501 42 G N -2.515 106.289 108.800 0.006 0.000 2.137 42 G HA2 -0.150 3.811 3.960 0.002 0.000 0.237 42 G HA3 -0.150 3.811 3.960 0.002 0.000 0.237 42 G C 0.859 175.761 174.900 0.004 0.000 1.002 42 G CA 0.564 45.668 45.100 0.006 0.000 0.702 42 G HN 1.487 nan 8.290 nan 0.000 0.515 43 C N -0.175 119.127 119.300 0.004 0.000 2.563 43 C HA 0.548 5.009 4.460 0.002 0.000 0.307 43 C C 1.852 176.842 174.990 0.001 0.000 1.371 43 C CA 0.133 59.152 59.018 0.002 0.000 1.772 43 C CB -1.622 26.119 27.740 0.002 0.000 2.283 43 C HN 1.435 nan 8.230 nan 0.000 0.570 44 C N 1.218 120.519 119.300 0.001 0.000 4.300 44 C HA -0.154 4.307 4.460 0.002 0.000 0.304 44 C C 1.121 176.109 174.990 -0.004 0.000 1.367 44 C CA 1.135 60.152 59.018 -0.002 0.000 2.032 44 C CB -2.403 25.335 27.740 -0.003 0.000 1.285 44 C HN 0.765 nan 8.230 nan 0.000 0.737 45 S N -1.061 114.638 115.700 -0.002 0.000 2.847 45 S HA 0.364 4.835 4.470 0.002 0.000 0.254 45 S C 0.220 174.819 174.600 -0.001 0.000 1.039 45 S CA 0.404 58.603 58.200 -0.002 0.000 1.113 45 S CB 0.454 63.653 63.200 -0.001 0.000 1.092 45 S HN 1.173 nan 8.310 nan 0.000 0.620 46 C N -0.672 118.629 119.300 0.001 0.000 3.336 46 C HA 0.974 5.436 4.460 0.002 0.000 0.352 46 C C 0.441 175.433 174.990 0.004 0.000 1.567 46 C CA -0.330 58.691 59.018 0.005 0.000 1.328 46 C CB 0.993 28.740 27.740 0.012 0.000 1.922 46 C HN 0.189 nan 8.230 nan 0.000 0.439 47 A N -0.291 122.538 122.820 0.015 0.000 2.606 47 A HA 0.406 4.727 4.320 0.002 0.000 0.290 47 A C 1.223 178.851 177.584 0.074 0.000 1.174 47 A CA 0.784 52.832 52.037 0.018 0.000 0.958 47 A CB -0.766 18.229 19.000 -0.008 0.000 1.194 47 A HN 1.487 nan 8.150 nan 0.000 0.526 48 T N -3.575 111.016 114.554 0.061 0.000 3.081 48 T HA -0.078 4.273 4.350 0.002 0.000 0.255 48 T C 1.458 176.201 174.700 0.072 0.000 1.113 48 T CA 1.154 63.295 62.100 0.069 0.000 1.082 48 T CB -1.101 67.792 68.868 0.043 0.000 0.939 48 T HN 0.900 nan 8.240 nan 0.000 0.506 49 C N 0.959 120.302 119.300 0.072 0.000 2.625 49 C HA 0.381 4.842 4.460 0.002 0.000 0.285 49 C C 1.107 176.165 174.990 0.114 0.000 1.279 49 C CA -1.496 57.562 59.018 0.067 0.000 1.698 49 C CB -2.782 24.983 27.740 0.042 0.000 1.821 49 C HN 0.668 nan 8.230 nan 0.000 0.600 50 H N 1.623 120.702 119.070 0.015 0.000 3.157 50 H HA 0.331 4.888 4.556 0.002 0.000 0.299 50 H C 0.036 175.374 175.328 0.017 0.000 0.961 50 H CA 0.811 56.872 56.048 0.022 0.000 1.428 50 H CB 0.626 30.410 29.762 0.036 0.000 1.459 50 H HN 0.576 nan 8.280 nan 0.000 0.566 51 V N 3.413 123.458 119.914 0.219 0.000 3.001 51 V HA 0.514 4.636 4.120 0.002 0.000 0.314 51 V C -0.727 175.421 176.094 0.090 0.000 1.099 51 V CA -1.240 61.086 62.300 0.043 0.000 0.989 51 V CB 2.181 34.021 31.823 0.028 0.000 1.040 51 V HN 0.577 nan 8.190 nan 0.000 0.434 52 L N 2.528 123.759 121.223 0.014 0.000 2.287 52 L HA 0.663 5.005 4.340 0.002 0.000 0.287 52 L C -0.366 176.541 176.870 0.061 0.000 1.022 52 L CA -0.721 54.160 54.840 0.068 0.000 0.814 52 L CB 1.676 43.749 42.059 0.025 0.000 1.217 52 L HN 0.513 nan 8.230 nan 0.000 0.420 53 V N 2.702 122.684 119.914 0.113 0.000 2.465 53 V HA 0.450 4.571 4.120 0.002 0.000 0.279 53 V C 0.748 176.883 176.094 0.068 0.000 1.045 53 V CA -0.636 61.721 62.300 0.095 0.000 0.938 53 V CB 1.561 33.465 31.823 0.134 0.000 0.986 53 V HN 0.886 nan 8.190 nan 0.000 0.467 54 A N 6.969 129.837 122.820 0.081 0.000 2.520 54 A HA 0.332 4.654 4.320 0.002 0.000 0.245 54 A C -1.124 176.484 177.584 0.041 0.000 1.072 54 A CA -0.739 51.338 52.037 0.066 0.000 0.761 54 A CB -0.156 18.968 19.000 0.207 0.000 1.004 54 A HN 0.745 nan 8.150 nan 0.000 0.499 55 P HA -0.271 nan 4.420 nan 0.000 0.218 55 P C 1.615 178.906 177.300 -0.015 0.000 1.154 55 P CA 2.536 65.519 63.100 -0.194 0.000 0.872 55 P CB 0.121 31.672 31.700 -0.250 0.000 0.790 56 A N -2.229 120.545 122.820 -0.077 0.000 2.131 56 A HA -0.146 4.175 4.320 0.002 0.000 0.220 56 A C 1.645 179.021 177.584 -0.347 0.000 1.158 56 A CA 1.317 53.213 52.037 -0.234 0.000 0.665 56 A CB -1.598 17.177 19.000 -0.374 0.000 0.795 56 A HN 0.183 nan 8.150 nan 0.000 0.460 57 F N -1.085 118.871 119.950 0.010 0.000 2.749 57 F HA 0.291 4.819 4.527 0.002 0.000 0.300 57 F C 2.382 178.206 175.800 0.041 0.000 1.103 57 F CA 0.170 58.182 58.000 0.021 0.000 1.342 57 F CB -0.090 38.918 39.000 0.014 0.000 1.098 57 F HN 0.227 nan 8.300 nan 0.000 0.586 58 A N 1.236 124.174 122.820 0.197 0.000 1.896 58 A HA -0.320 4.001 4.320 0.002 0.000 0.220 58 A C 2.133 179.785 177.584 0.113 0.000 1.206 58 A CA 2.413 54.551 52.037 0.168 0.000 0.647 58 A CB -1.075 18.032 19.000 0.178 0.000 0.828 58 A HN 0.505 nan 8.150 nan 0.000 0.455 59 D N -0.676 119.772 120.400 0.080 0.000 2.239 59 D HA -0.219 4.422 4.640 0.002 0.000 0.202 59 D C 1.504 177.843 176.300 0.066 0.000 0.993 59 D CA 1.228 55.260 54.000 0.054 0.000 0.874 59 D CB -0.486 40.329 40.800 0.024 0.000 0.922 59 D HN 0.483 nan 8.370 nan 0.000 0.464 60 R N 0.020 120.582 120.500 0.105 0.000 2.317 60 R HA 0.271 4.612 4.340 0.002 0.000 0.208 60 R C 0.715 177.074 176.300 0.099 0.000 0.914 60 R CA -0.028 56.142 56.100 0.117 0.000 1.060 60 R CB 0.585 31.010 30.300 0.208 0.000 1.015 60 R HN 0.288 nan 8.270 nan 0.000 0.498 61 L N 1.730 123.007 121.223 0.090 0.000 2.352 61 L HA 0.464 4.805 4.340 0.002 0.000 0.269 61 L C -2.075 174.823 176.870 0.047 0.000 1.034 61 L CA -2.315 52.564 54.840 0.065 0.000 0.806 61 L CB 0.607 42.707 42.059 0.068 0.000 1.244 61 L HN -0.212 nan 8.230 nan 0.000 0.447 62 P HA 0.167 nan 4.420 nan 0.000 0.272 62 P C -0.571 176.743 177.300 0.025 0.000 1.223 62 P CA -0.489 62.626 63.100 0.026 0.000 0.784 62 P CB 0.475 32.187 31.700 0.020 0.000 0.923 63 A N 2.717 125.548 122.820 0.019 0.000 2.603 63 A HA -0.037 4.284 4.320 0.002 0.000 0.235 63 A C 0.479 178.070 177.584 0.011 0.000 1.035 63 A CA -0.060 51.986 52.037 0.014 0.000 0.755 63 A CB -0.644 18.362 19.000 0.009 0.000 0.954 63 A HN 0.708 nan 8.150 nan 0.000 0.511 64 L N 2.973 124.201 121.223 0.008 0.000 2.499 64 L HA 0.157 4.498 4.340 0.002 0.000 0.273 64 L C 1.103 177.972 176.870 -0.002 0.000 1.195 64 L CA 0.240 55.082 54.840 0.002 0.000 0.882 64 L CB 0.574 42.631 42.059 -0.003 0.000 1.133 64 L HN 1.038 nan 8.230 nan 0.000 0.483 65 S N 2.761 118.459 115.700 -0.004 0.000 2.652 65 S HA 0.299 4.770 4.470 0.002 0.000 0.270 65 S C 1.126 175.719 174.600 -0.011 0.000 1.243 65 S CA -0.227 57.969 58.200 -0.006 0.000 0.999 65 S CB 1.593 64.790 63.200 -0.005 0.000 0.973 65 S HN 0.779 nan 8.310 nan 0.000 0.544 66 G N 0.385 109.178 108.800 -0.010 0.000 2.408 66 G HA2 -0.129 3.832 3.960 0.002 0.000 0.217 66 G HA3 -0.129 3.832 3.960 0.002 0.000 0.217 66 G C 0.842 175.733 174.900 -0.015 0.000 1.150 66 G CA 0.674 45.766 45.100 -0.013 0.000 0.776 66 G HN 0.734 nan 8.290 nan 0.000 0.542 67 D N 0.034 120.426 120.400 -0.013 0.000 2.123 67 D HA -0.055 4.587 4.640 0.002 0.000 0.200 67 D C 2.251 178.538 176.300 -0.020 0.000 0.976 67 D CA 0.971 54.962 54.000 -0.015 0.000 0.831 67 D CB -0.200 40.594 40.800 -0.011 0.000 0.974 67 D HN 0.538 nan 8.370 nan 0.000 0.469 68 E N 0.547 120.735 120.200 -0.020 0.000 2.077 68 E HA -0.234 4.118 4.350 0.002 0.000 0.193 68 E C 1.831 178.407 176.600 -0.040 0.000 0.989 68 E CA 1.085 57.468 56.400 -0.027 0.000 0.800 68 E CB -0.024 29.665 29.700 -0.019 0.000 0.746 68 E HN 0.046 nan 8.360 nan 0.000 0.452 69 N N 0.735 119.415 118.700 -0.033 0.000 2.104 69 N HA -0.184 4.557 4.740 0.002 0.000 0.190 69 N C 1.415 176.899 175.510 -0.043 0.000 1.024 69 N CA 1.980 55.007 53.050 -0.039 0.000 0.853 69 N CB -0.117 38.353 38.487 -0.029 0.000 1.008 69 N HN 0.190 nan 8.380 nan 0.000 0.424 70 D N -0.235 120.144 120.400 -0.034 0.000 2.117 70 D HA -0.119 4.522 4.640 0.002 0.000 0.197 70 D C 1.814 178.090 176.300 -0.040 0.000 0.987 70 D CA 0.573 54.553 54.000 -0.033 0.000 0.829 70 D CB -0.277 40.509 40.800 -0.024 0.000 0.961 70 D HN 0.213 nan 8.370 nan 0.000 0.460 71 L N 0.611 121.807 121.223 -0.044 0.000 2.046 71 L HA -0.077 4.264 4.340 0.002 0.000 0.208 71 L C 2.501 179.322 176.870 -0.082 0.000 1.077 71 L CA 1.066 55.876 54.840 -0.050 0.000 0.747 71 L CB -1.152 40.881 42.059 -0.043 0.000 0.896 71 L HN 0.095 nan 8.230 nan 0.000 0.432 72 L N -0.859 120.295 121.223 -0.116 0.000 2.141 72 L HA -0.207 4.134 4.340 0.002 0.000 0.209 72 L C 2.058 178.845 176.870 -0.139 0.000 1.094 72 L CA 0.851 55.570 54.840 -0.201 0.000 0.763 72 L CB -0.487 41.438 42.059 -0.223 0.000 0.908 72 L HN 0.236 nan 8.230 nan 0.000 0.437 73 D N -0.514 119.837 120.400 -0.082 0.000 2.263 73 D HA -0.140 4.501 4.640 0.002 0.000 0.208 73 D C 2.302 178.576 176.300 -0.044 0.000 0.971 73 D CA 1.461 55.430 54.000 -0.053 0.000 0.867 73 D CB 0.079 40.856 40.800 -0.039 0.000 0.929 73 D HN 0.357 nan 8.370 nan 0.000 0.492 74 S N -0.736 114.937 115.700 -0.046 0.000 2.481 74 S HA -0.050 4.421 4.470 0.002 0.000 0.231 74 S C 1.120 175.704 174.600 -0.027 0.000 0.996 74 S CA -0.066 58.115 58.200 -0.032 0.000 0.942 74 S CB 0.032 63.218 63.200 -0.024 0.000 0.768 74 S HN 0.042 nan 8.310 nan 0.000 0.520 75 S N 1.088 116.771 115.700 -0.028 0.000 2.475 75 S HA 0.225 4.696 4.470 0.002 0.000 0.281 75 S C 0.499 175.078 174.600 -0.034 0.000 1.198 75 S CA -0.697 57.511 58.200 0.013 0.000 1.063 75 S CB 0.584 63.847 63.200 0.104 0.000 0.972 75 S HN 0.284 nan 8.310 nan 0.000 0.486 76 D N 2.848 123.153 120.400 -0.158 0.000 2.309 76 D HA -0.091 4.550 4.640 0.002 0.000 0.212 76 D C 0.672 176.780 176.300 -0.321 0.000 0.968 76 D CA 1.098 54.927 54.000 -0.286 0.000 0.882 76 D CB -0.013 40.540 40.800 -0.413 0.000 0.918 76 D HN 0.710 nan 8.370 nan 0.000 0.503 77 H N -0.042 119.091 119.070 0.106 0.000 2.520 77 H HA 0.126 4.682 4.556 0.001 0.000 0.284 77 H C 0.699 176.147 175.328 0.199 0.000 1.037 77 H CA -0.284 55.830 56.048 0.110 0.000 1.168 77 H CB 0.316 30.111 29.762 0.055 0.000 1.497 77 H HN 0.046 nan 8.280 nan 0.000 0.547 78 R N 2.462 123.126 120.500 0.273 0.000 2.590 78 R HA 0.136 4.477 4.340 0.002 0.000 0.274 78 R C 0.107 176.504 176.300 0.162 0.000 1.061 78 R CA 0.244 56.489 56.100 0.241 0.000 1.081 78 R CB 0.494 30.822 30.300 0.047 0.000 0.984 78 R HN 0.183 nan 8.270 nan 0.000 0.448 79 T N 0.371 115.027 114.554 0.169 0.000 2.864 79 T HA 0.478 4.829 4.350 0.002 0.000 0.289 79 T C -2.158 172.580 174.700 0.063 0.000 1.082 79 T CA -1.975 60.196 62.100 0.119 0.000 1.009 79 T CB 1.929 70.898 68.868 0.168 0.000 1.234 79 T HN 0.452 nan 8.240 nan 0.000 0.526 80 P HA 0.035 nan 4.420 nan 0.000 0.228 80 P C 0.740 177.882 177.300 -0.263 0.000 1.151 80 P CA 0.793 63.799 63.100 -0.158 0.000 0.770 80 P CB -0.109 31.444 31.700 -0.245 0.000 0.786 81 H N -2.284 116.824 119.070 0.064 0.000 2.549 81 H HA 0.281 4.838 4.556 0.002 0.000 0.279 81 H C 0.308 175.691 175.328 0.092 0.000 1.018 81 H CA -0.036 56.054 56.048 0.070 0.000 1.175 81 H CB 0.218 30.021 29.762 0.069 0.000 1.485 81 H HN 0.055 nan 8.280 nan 0.000 0.543 82 S N 2.090 117.900 115.700 0.184 0.000 2.549 82 S HA 0.233 4.704 4.470 0.002 0.000 0.283 82 S C 0.709 175.386 174.600 0.129 0.000 1.320 82 S CA -0.158 58.180 58.200 0.229 0.000 1.058 82 S CB 0.970 64.320 63.200 0.250 0.000 0.882 82 S HN 0.309 nan 8.310 nan 0.000 0.498 83 R N 1.480 122.076 120.500 0.160 0.000 2.740 83 R HA 0.404 4.745 4.340 0.002 0.000 0.273 83 R C -1.192 175.166 176.300 0.096 0.000 0.998 83 R CA -0.757 55.394 56.100 0.085 0.000 0.900 83 R CB 0.980 31.326 30.300 0.076 0.000 1.223 83 R HN 0.529 nan 8.270 nan 0.000 0.466 84 L N 1.996 123.242 121.223 0.038 0.000 2.315 84 L HA 0.118 4.459 4.340 0.002 0.000 0.283 84 L C 1.659 178.553 176.870 0.041 0.000 1.089 84 L CA -0.069 54.796 54.840 0.041 0.000 0.833 84 L CB 1.171 43.235 42.059 0.008 0.000 1.170 84 L HN 0.819 nan 8.230 nan 0.000 0.442 85 S N 0.344 116.073 115.700 0.048 0.000 2.447 85 S HA -0.166 4.305 4.470 0.002 0.000 0.233 85 S C 1.731 176.341 174.600 0.017 0.000 1.006 85 S CA 0.701 58.918 58.200 0.028 0.000 0.957 85 S CB -0.615 62.597 63.200 0.022 0.000 0.773 85 S HN 0.896 nan 8.310 nan 0.000 0.507 86 C N 0.131 119.442 119.300 0.018 0.000 2.522 86 C HA 0.262 4.723 4.460 0.002 0.000 0.271 86 C C 2.185 177.180 174.990 0.009 0.000 1.425 86 C CA -0.242 58.783 59.018 0.011 0.000 1.751 86 C CB -1.133 26.613 27.740 0.010 0.000 1.775 86 C HN 0.390 nan 8.230 nan 0.000 0.557 87 Q N 0.913 120.720 119.800 0.011 0.000 2.408 87 Q HA 0.393 4.735 4.340 0.002 0.000 0.205 87 Q C 0.524 176.530 176.000 0.010 0.000 0.919 87 Q CA 0.416 56.224 55.803 0.009 0.000 0.932 87 Q CB 0.255 28.998 28.738 0.008 0.000 1.058 87 Q HN 0.753 nan 8.270 nan 0.000 0.517 88 I N 2.057 122.633 120.570 0.011 0.000 2.297 88 I HA 0.115 4.286 4.170 0.002 0.000 0.291 88 I C -0.089 176.031 176.117 0.005 0.000 1.033 88 I CA -0.260 61.046 61.300 0.010 0.000 1.253 88 I CB 1.320 39.326 38.000 0.009 0.000 1.396 88 I HN -0.251 nan 8.210 nan 0.000 0.476 89 T N 6.787 121.344 114.554 0.006 0.000 2.814 89 T HA 0.306 4.657 4.350 0.002 0.000 0.297 89 T C 0.472 175.173 174.700 0.002 0.000 0.956 89 T CA -0.354 61.749 62.100 0.004 0.000 1.123 89 T CB 0.635 69.506 68.868 0.006 0.000 0.902 89 T HN 0.214 nan 8.240 nan 0.000 0.528 90 I N 4.862 125.431 120.570 -0.003 0.000 2.556 90 I HA 0.237 4.408 4.170 0.002 0.000 0.284 90 I C 0.562 176.678 176.117 -0.001 0.000 1.114 90 I CA -0.054 61.242 61.300 -0.006 0.000 1.418 90 I CB -0.237 37.756 38.000 -0.011 0.000 1.394 90 I HN 0.857 nan 8.210 nan 0.000 0.552 91 N N 1.605 120.307 118.700 0.002 0.000 2.823 91 N HA 0.275 5.017 4.740 0.002 0.000 0.251 91 N C 0.243 175.760 175.510 0.012 0.000 1.392 91 N CA -0.152 52.903 53.050 0.008 0.000 0.864 91 N CB 0.717 39.212 38.487 0.012 0.000 1.481 91 N HN 0.347 nan 8.380 nan 0.000 0.508 92 D N -0.093 120.316 120.400 0.015 0.000 2.190 92 D HA -0.233 4.408 4.640 0.002 0.000 0.200 92 D C 1.294 177.615 176.300 0.033 0.000 0.992 92 D CA 1.760 55.772 54.000 0.020 0.000 0.854 92 D CB -0.429 40.382 40.800 0.019 0.000 0.936 92 D HN 0.633 nan 8.370 nan 0.000 0.462 93 K N -1.006 119.417 120.400 0.038 0.000 2.362 93 K HA 0.000 4.322 4.320 0.002 0.000 0.200 93 K C 1.093 177.745 176.600 0.087 0.000 1.046 93 K CA 0.283 56.605 56.287 0.059 0.000 0.952 93 K CB -0.004 32.528 32.500 0.052 0.000 0.753 93 K HN 0.276 nan 8.250 nan 0.000 0.466 94 L N 1.276 122.531 121.223 0.053 0.000 2.611 94 L HA 0.085 4.427 4.340 0.002 0.000 0.229 94 L C 0.022 176.889 176.870 -0.006 0.000 1.137 94 L CA 0.419 55.273 54.840 0.023 0.000 0.901 94 L CB -0.395 41.649 42.059 -0.025 0.000 1.098 94 L HN 0.042 nan 8.230 nan 0.000 0.456 95 E N 0.905 121.131 120.200 0.044 0.000 2.585 95 E HA 0.276 4.628 4.350 0.002 0.000 0.252 95 E C 1.365 178.007 176.600 0.071 0.000 0.981 95 E CA 0.856 57.279 56.400 0.039 0.000 0.943 95 E CB -0.234 29.497 29.700 0.052 0.000 0.923 95 E HN 0.354 nan 8.360 nan 0.000 0.486 96 G N 3.652 112.449 108.800 -0.004 0.000 2.136 96 G HA2 -0.303 3.658 3.960 0.002 0.000 0.242 96 G HA3 -0.303 3.658 3.960 0.002 0.000 0.242 96 G C 0.019 174.755 174.900 -0.272 0.000 0.989 96 G CA 0.020 45.123 45.100 0.004 0.000 0.682 96 G HN 0.643 nan 8.290 nan 0.000 0.522 97 L N 1.078 121.957 121.223 -0.574 0.000 2.559 97 L HA 0.449 4.791 4.340 0.002 0.000 0.274 97 L C 0.466 176.874 176.870 -0.770 0.000 1.205 97 L CA 0.414 54.533 54.840 -1.203 0.000 0.907 97 L CB 0.252 41.935 42.059 -0.627 0.000 1.153 97 L HN 0.318 nan 8.230 nan 0.000 0.490 98 E N 4.592 124.296 120.200 -0.826 0.000 2.115 98 E HA 0.510 4.861 4.350 0.002 0.000 0.282 98 E C -0.905 175.597 176.600 -0.164 0.000 0.987 98 E CA -0.516 55.733 56.400 -0.252 0.000 0.797 98 E CB 1.373 31.075 29.700 0.002 0.000 1.086 98 E HN 0.553 nan 8.360 nan 0.000 0.397 99 V N 0.154 119.996 119.914 -0.120 0.000 2.962 99 V HA 0.585 4.706 4.120 0.002 0.000 0.313 99 V C -0.569 175.493 176.094 -0.053 0.000 1.099 99 V CA -0.978 61.280 62.300 -0.071 0.000 0.971 99 V CB 2.016 33.797 31.823 -0.069 0.000 1.028 99 V HN 0.681 nan 8.190 nan 0.000 0.430 100 E N 2.891 123.065 120.200 -0.044 0.000 2.210 100 E HA 0.481 4.833 4.350 0.002 0.000 0.266 100 E C -1.018 175.539 176.600 -0.071 0.000 0.883 100 E CA -1.005 55.363 56.400 -0.053 0.000 0.761 100 E CB 1.755 31.425 29.700 -0.050 0.000 1.156 100 E HN 0.731 nan 8.360 nan 0.000 0.412 101 I N 3.263 123.788 120.570 -0.075 0.000 2.662 101 I HA 0.056 4.228 4.170 0.002 0.000 0.285 101 I C 0.860 176.888 176.117 -0.149 0.000 1.161 101 I CA 0.188 61.433 61.300 -0.092 0.000 1.415 101 I CB -0.364 37.595 38.000 -0.069 0.000 1.385 101 I HN 0.553 nan 8.210 nan 0.000 0.552 102 A N 9.549 132.226 122.820 -0.239 0.000 2.445 102 A HA 0.447 4.769 4.320 0.002 0.000 0.242 102 A C -2.074 175.343 177.584 -0.279 0.000 1.075 102 A CA -0.895 50.919 52.037 -0.371 0.000 0.777 102 A CB -0.598 17.837 19.000 -0.940 0.000 1.013 102 A HN 0.525 nan 8.150 nan 0.000 0.493 103 P HA 0.076 nan 4.420 nan 0.000 0.269 103 P C -0.265 176.867 177.300 -0.279 0.000 1.217 103 P CA -0.045 62.800 63.100 -0.424 0.000 0.783 103 P CB 0.356 31.547 31.700 -0.849 0.000 0.898 104 E N 1.914 122.029 120.200 -0.142 0.000 2.360 104 E HA 0.147 4.499 4.350 0.002 0.000 0.269 104 E C -0.479 176.222 176.600 0.168 0.000 1.022 104 E CA 0.424 56.835 56.400 0.018 0.000 0.887 104 E CB 0.158 29.865 29.700 0.012 0.000 0.990 104 E HN 0.456 nan 8.360 nan 0.000 0.426 105 D N 0.000 120.516 120.400 0.193 0.000 6.856 105 D HA 0.000 4.641 4.640 0.002 0.000 0.175 105 D CA 0.000 54.113 54.000 0.189 0.000 0.868 105 D CB 0.000 40.902 40.800 0.171 0.000 0.688 105 D HN 0.000 nan 8.370 nan 0.000 0.683