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 1zcp_1_C DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CACAKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.315 176.300 0.026 0.000 2.045 2 D CA 0.000 54.016 54.000 0.027 0.000 0.868 2 D CB 0.000 40.810 40.800 0.016 0.000 0.688 3 K N 0.187 120.598 120.400 0.018 0.000 2.361 3 K HA 0.636 4.956 4.320 -0.000 0.000 0.194 3 K C 0.891 177.492 176.600 0.002 0.000 1.032 3 K CA 0.300 56.595 56.287 0.012 0.000 1.048 3 K CB -0.140 32.368 32.500 0.013 0.000 0.842 3 K HN 0.690 nan 8.250 nan 0.000 0.526 4 I N 2.956 123.523 120.570 -0.005 0.000 2.396 4 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 4 I C -0.337 175.752 176.117 -0.045 0.000 1.056 4 I CA -0.764 60.504 61.300 -0.054 0.000 1.365 4 I CB 1.159 39.099 38.000 -0.101 0.000 1.407 4 I HN 0.141 nan 8.210 nan 0.000 0.509 5 I N 6.398 126.925 120.570 -0.072 0.000 2.395 5 I HA 0.154 4.324 4.170 -0.000 0.000 0.289 5 I C 0.039 176.100 176.117 -0.093 0.000 1.023 5 I CA -0.393 60.891 61.300 -0.027 0.000 1.350 5 I CB 0.444 38.426 38.000 -0.029 0.000 1.409 5 I HN 0.468 nan 8.210 nan 0.000 0.507 6 H N 5.872 124.959 119.070 0.029 0.000 2.690 6 H HA 0.469 5.025 4.556 -0.000 0.000 0.289 6 H C -0.081 175.281 175.328 0.056 0.000 1.089 6 H CA -0.289 55.795 56.048 0.061 0.000 1.299 6 H CB 0.825 30.634 29.762 0.079 0.000 1.405 6 H HN 0.402 nan 8.280 nan 0.000 0.463 7 L N 2.410 123.704 121.223 0.118 0.000 2.456 7 L HA 0.444 4.784 4.340 -0.000 0.000 0.257 7 L C 0.676 177.626 176.870 0.133 0.000 1.162 7 L CA -0.512 54.400 54.840 0.120 0.000 0.808 7 L CB 0.882 43.029 42.059 0.146 0.000 1.136 7 L HN 0.639 nan 8.230 nan 0.000 0.466 8 T N -4.447 110.187 114.554 0.134 0.000 2.903 8 T HA 0.241 4.590 4.350 -0.000 0.000 0.299 8 T C 0.255 175.029 174.700 0.123 0.000 1.093 8 T CA -0.814 61.348 62.100 0.103 0.000 1.002 8 T CB 1.785 70.700 68.868 0.079 0.000 1.127 8 T HN 0.441 nan 8.240 nan 0.000 0.488 9 D N 0.999 121.447 120.400 0.081 0.000 2.203 9 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 9 D C 1.706 178.069 176.300 0.106 0.000 0.997 9 D CA 1.763 55.808 54.000 0.075 0.000 0.863 9 D CB 0.023 40.844 40.800 0.035 0.000 0.928 9 D HN 0.838 nan 8.370 nan 0.000 0.458 10 D N -0.693 119.762 120.400 0.090 0.000 2.333 10 D HA -0.040 4.600 4.640 -0.000 0.000 0.208 10 D C 1.453 177.809 176.300 0.093 0.000 0.984 10 D CA 0.511 54.560 54.000 0.081 0.000 0.873 10 D CB -0.156 40.675 40.800 0.052 0.000 0.935 10 D HN 0.214 nan 8.370 nan 0.000 0.521 11 S N -0.947 114.819 115.700 0.110 0.000 2.540 11 S HA 0.068 4.538 4.470 -0.000 0.000 0.218 11 S C 1.551 176.209 174.600 0.095 0.000 0.977 11 S CA -0.658 57.591 58.200 0.082 0.000 0.918 11 S CB -0.675 62.562 63.200 0.061 0.000 0.806 11 S HN 0.082 nan 8.310 nan 0.000 0.496 12 F N 3.481 123.435 119.950 0.007 0.000 2.126 12 F HA -0.108 4.418 4.527 -0.000 0.000 0.299 12 F C 1.985 177.765 175.800 -0.033 0.000 1.096 12 F CA 1.877 59.873 58.000 -0.006 0.000 1.255 12 F CB -0.626 38.409 39.000 0.058 0.000 0.997 12 F HN 0.322 nan 8.300 nan 0.000 0.479 13 D N -1.044 119.405 120.400 0.082 0.000 2.087 13 D HA -0.187 4.453 4.640 -0.000 0.000 0.192 13 D C 2.107 178.347 176.300 -0.101 0.000 0.993 13 D CA 2.289 56.285 54.000 -0.007 0.000 0.828 13 D CB -0.403 40.433 40.800 0.059 0.000 0.968 13 D HN 0.244 nan 8.370 nan 0.000 0.448 14 T N -0.023 114.494 114.554 -0.062 0.000 2.746 14 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 14 T C 1.209 175.836 174.700 -0.120 0.000 1.039 14 T CA 1.451 63.509 62.100 -0.070 0.000 1.142 14 T CB -0.303 68.545 68.868 -0.033 0.000 0.866 14 T HN 0.207 nan 8.240 nan 0.000 0.444 15 D N 0.172 120.475 120.400 -0.161 0.000 2.162 15 D HA 0.026 4.666 4.640 -0.000 0.000 0.203 15 D C 2.085 178.194 176.300 -0.319 0.000 0.967 15 D CA 0.764 54.645 54.000 -0.197 0.000 0.840 15 D CB 0.049 40.749 40.800 -0.165 0.000 0.972 15 D HN 0.266 nan 8.370 nan 0.000 0.482 16 V N 0.406 119.996 119.914 -0.540 0.000 2.854 16 V HA 0.031 4.151 4.120 -0.000 0.000 0.236 16 V C 2.482 178.221 176.094 -0.592 0.000 1.157 16 V CA 0.139 62.007 62.300 -0.720 0.000 1.187 16 V CB -0.049 30.953 31.823 -1.369 0.000 0.949 16 V HN 0.057 nan 8.190 nan 0.000 0.488 17 L N 1.032 121.935 121.223 -0.534 0.000 2.079 17 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 17 L C 2.706 179.493 176.870 -0.138 0.000 1.081 17 L CA 2.273 56.958 54.840 -0.258 0.000 0.752 17 L CB -0.876 41.121 42.059 -0.102 0.000 0.896 17 L HN 0.474 nan 8.230 nan 0.000 0.433 18 K N 0.304 120.622 120.400 -0.137 0.000 2.444 18 K HA 0.457 4.777 4.320 -0.000 0.000 0.193 18 K C 0.919 177.472 176.600 -0.079 0.000 1.024 18 K CA 0.618 56.858 56.287 -0.079 0.000 1.077 18 K CB -0.581 31.882 32.500 -0.063 0.000 0.833 18 K HN 0.346 nan 8.250 nan 0.000 0.517 19 A N 1.463 124.213 122.820 -0.116 0.000 2.425 19 A HA 0.396 4.716 4.320 -0.000 0.000 0.249 19 A C 0.243 177.797 177.584 -0.049 0.000 1.084 19 A CA -0.043 51.939 52.037 -0.090 0.000 0.781 19 A CB 0.370 19.294 19.000 -0.126 0.000 1.019 19 A HN 0.339 nan 8.150 nan 0.000 0.490 20 D N 1.514 121.896 120.400 -0.029 0.000 2.216 20 D HA 0.115 4.755 4.640 -0.000 0.000 0.208 20 D C 1.457 177.757 176.300 0.001 0.000 0.960 20 D CA 1.554 55.548 54.000 -0.009 0.000 0.861 20 D CB -0.145 40.651 40.800 -0.008 0.000 0.985 20 D HN 0.650 nan 8.370 nan 0.000 0.493 21 G N -0.112 108.686 108.800 -0.003 0.000 2.531 21 G HA2 0.513 4.473 3.960 -0.000 0.000 0.253 21 G HA3 0.513 4.473 3.960 -0.000 0.000 0.253 21 G C -0.513 174.399 174.900 0.020 0.000 1.439 21 G CA 0.022 45.127 45.100 0.009 0.000 1.056 21 G HN 0.216 nan 8.290 nan 0.000 0.555 22 A N -0.886 121.949 122.820 0.026 0.000 2.301 22 A HA 0.638 4.958 4.320 -0.000 0.000 0.298 22 A C -0.999 176.609 177.584 0.039 0.000 1.185 22 A CA -0.198 51.864 52.037 0.041 0.000 0.830 22 A CB 0.468 19.485 19.000 0.029 0.000 1.112 22 A HN 0.342 nan 8.150 nan 0.000 0.508 23 I N 2.592 123.205 120.570 0.071 0.000 2.468 23 I HA 0.275 4.445 4.170 -0.000 0.000 0.285 23 I C -0.549 175.641 176.117 0.120 0.000 1.039 23 I CA -0.241 61.090 61.300 0.053 0.000 1.074 23 I CB 1.763 39.747 38.000 -0.026 0.000 1.228 23 I HN 0.605 nan 8.210 nan 0.000 0.436 24 L N 8.397 129.666 121.223 0.076 0.000 2.290 24 L HA 0.639 4.979 4.340 -0.000 0.000 0.284 24 L C -0.753 176.167 176.870 0.083 0.000 1.078 24 L CA 0.018 54.919 54.840 0.101 0.000 0.815 24 L CB 0.973 43.065 42.059 0.055 0.000 1.162 24 L HN 0.358 nan 8.230 nan 0.000 0.435 25 V N 4.396 124.393 119.914 0.139 0.000 2.409 25 V HA 0.346 4.466 4.120 -0.000 0.000 0.291 25 V C -0.738 175.362 176.094 0.011 0.000 1.020 25 V CA -0.670 61.660 62.300 0.050 0.000 0.848 25 V CB 1.502 33.414 31.823 0.150 0.000 0.990 25 V HN 0.775 nan 8.190 nan 0.000 0.430 26 D N 3.669 124.030 120.400 -0.065 0.000 2.329 26 D HA 0.452 5.092 4.640 -0.000 0.000 0.232 26 D C -0.872 175.454 176.300 0.043 0.000 1.088 26 D CA -0.186 53.830 54.000 0.026 0.000 0.835 26 D CB 0.691 41.492 40.800 0.002 0.000 1.078 26 D HN 0.301 nan 8.370 nan 0.000 0.495 27 F N 5.367 125.418 119.950 0.167 0.000 2.404 27 F HA 0.408 4.935 4.527 -0.000 0.000 0.358 27 F C 0.076 176.013 175.800 0.229 0.000 1.120 27 F CA -0.465 57.632 58.000 0.161 0.000 1.144 27 F CB 0.559 39.599 39.000 0.066 0.000 1.133 27 F HN 0.338 nan 8.300 nan 0.000 0.495 28 W N 2.506 123.884 121.300 0.130 0.000 3.038 28 W HA 0.903 5.564 4.660 0.000 0.000 0.347 28 W C -1.985 174.579 176.519 0.076 0.000 1.219 28 W CA -2.003 55.392 57.345 0.084 0.000 1.142 28 W CB 1.351 30.836 29.460 0.043 0.000 1.484 28 W HN 0.652 nan 8.180 nan 0.000 0.586 29 A N -0.611 122.211 122.820 0.004 0.000 2.577 29 A HA 0.521 4.841 4.320 -0.000 0.000 0.297 29 A C 0.284 177.937 177.584 0.114 0.000 1.060 29 A CA 0.198 52.076 52.037 -0.265 0.000 0.697 29 A CB 0.802 19.708 19.000 -0.156 0.000 1.281 29 A HN 1.235 nan 8.150 nan 0.000 0.402 30 E N -0.020 120.225 120.200 0.076 0.000 2.209 30 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 30 E C 2.222 178.897 176.600 0.124 0.000 0.993 30 E CA 2.756 59.288 56.400 0.220 0.000 0.819 30 E CB -1.366 28.436 29.700 0.169 0.000 0.745 30 E HN 2.017 nan 8.360 nan 0.000 0.477 31 W N -0.552 120.784 121.300 0.060 0.000 2.392 31 W HA 0.159 4.819 4.660 -0.000 0.000 0.279 31 W C 1.828 178.380 176.519 0.055 0.000 1.225 31 W CA 0.663 58.033 57.345 0.041 0.000 1.233 31 W CB -0.945 28.521 29.460 0.011 0.000 1.122 31 W HN 0.527 nan 8.180 nan 0.000 0.561 32 C N 1.829 121.177 119.300 0.081 0.000 2.225 32 C HA 0.759 5.219 4.460 -0.000 0.000 0.323 32 C C 0.920 175.969 174.990 0.098 0.000 1.164 32 C CA -0.658 58.407 59.018 0.079 0.000 1.565 32 C CB -1.306 26.482 27.740 0.081 0.000 2.124 32 C HN 0.753 nan 8.230 nan 0.000 0.461 33 A N 5.060 127.923 122.820 0.071 0.000 2.354 33 A HA 0.725 5.045 4.320 -0.000 0.000 0.269 33 A C 0.085 177.696 177.584 0.045 0.000 1.109 33 A CA -0.152 51.923 52.037 0.063 0.000 0.800 33 A CB 0.240 19.268 19.000 0.047 0.000 1.045 33 A HN 0.968 nan 8.150 nan 0.000 0.489 34 C N 0.074 119.396 119.300 0.037 0.000 3.256 34 C HA 0.819 5.279 4.460 -0.000 0.000 0.361 34 C C 1.008 176.003 174.990 0.009 0.000 1.665 34 C CA -0.166 58.865 59.018 0.021 0.000 1.445 34 C CB 1.048 28.800 27.740 0.020 0.000 2.144 34 C HN 1.186 nan 8.230 nan 0.000 0.448 35 A N 0.764 123.585 122.820 0.002 0.000 2.580 35 A HA 0.408 4.728 4.320 -0.000 0.000 0.244 35 A C 1.399 178.978 177.584 -0.008 0.000 1.045 35 A CA 1.044 53.079 52.037 -0.003 0.000 0.761 35 A CB -0.311 18.686 19.000 -0.006 0.000 0.962 35 A HN 1.287 nan 8.150 nan 0.000 0.512 36 K N 1.902 122.298 120.400 -0.006 0.000 2.218 36 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 36 K C 1.688 178.278 176.600 -0.017 0.000 1.046 36 K CA 2.953 59.235 56.287 -0.010 0.000 0.933 36 K CB -1.125 31.372 32.500 -0.005 0.000 0.728 36 K HN 1.823 nan 8.250 nan 0.000 0.454 37 M N -0.104 119.487 119.600 -0.015 0.000 2.475 37 M HA 0.658 5.138 4.480 -0.000 0.000 0.283 37 M C 2.203 178.490 176.300 -0.022 0.000 1.165 37 M CA 0.716 56.006 55.300 -0.017 0.000 0.976 37 M CB -0.927 31.667 32.600 -0.011 0.000 1.428 37 M HN 0.698 nan 8.290 nan 0.000 0.495 38 I N -1.635 118.919 120.570 -0.028 0.000 3.603 38 I HA 0.649 4.819 4.170 -0.000 0.000 0.297 38 I C 2.230 178.313 176.117 -0.055 0.000 1.269 38 I CA 1.599 62.879 61.300 -0.034 0.000 1.361 38 I CB -1.244 36.740 38.000 -0.027 0.000 1.063 38 I HN 0.692 nan 8.210 nan 0.000 0.448 39 A N 1.153 123.933 122.820 -0.067 0.000 1.887 39 A HA 0.159 4.479 4.320 -0.000 0.000 0.212 39 A C 0.732 178.267 177.584 -0.082 0.000 1.198 39 A CA 1.184 53.160 52.037 -0.102 0.000 0.628 39 A CB -1.193 17.734 19.000 -0.122 0.000 0.847 39 A HN 0.532 nan 8.150 nan 0.000 0.449 40 P HA -0.016 nan 4.420 nan 0.000 0.239 40 P C 1.166 178.449 177.300 -0.027 0.000 1.184 40 P CA 0.621 63.698 63.100 -0.039 0.000 0.760 40 P CB -0.090 31.593 31.700 -0.027 0.000 0.884 41 I N -0.647 119.905 120.570 -0.030 0.000 2.439 41 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 41 I C 2.398 178.504 176.117 -0.018 0.000 1.139 41 I CA 0.932 62.222 61.300 -0.016 0.000 1.438 41 I CB -0.382 37.607 38.000 -0.018 0.000 1.085 41 I HN -0.106 nan 8.210 nan 0.000 0.427 42 L N 0.128 121.327 121.223 -0.041 0.000 2.217 42 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 42 L C 1.763 178.613 176.870 -0.033 0.000 1.107 42 L CA 1.156 55.967 54.840 -0.048 0.000 0.783 42 L CB -0.496 41.511 42.059 -0.085 0.000 0.919 42 L HN 0.184 nan 8.230 nan 0.000 0.442 43 D N -0.095 120.287 120.400 -0.031 0.000 2.149 43 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 43 D C 2.110 178.415 176.300 0.009 0.000 0.972 43 D CA 0.849 54.839 54.000 -0.016 0.000 0.835 43 D CB 0.199 40.987 40.800 -0.019 0.000 0.966 43 D HN 0.282 nan 8.370 nan 0.000 0.476 44 E N -0.033 120.176 120.200 0.016 0.000 2.072 44 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 44 E C 1.852 178.500 176.600 0.080 0.000 0.985 44 E CA 0.483 56.906 56.400 0.038 0.000 0.801 44 E CB 0.142 29.862 29.700 0.034 0.000 0.750 44 E HN 0.262 nan 8.360 nan 0.000 0.452 45 I N 1.142 121.762 120.570 0.084 0.000 2.252 45 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 45 I C 2.477 178.695 176.117 0.169 0.000 1.102 45 I CA 0.954 62.344 61.300 0.151 0.000 1.385 45 I CB -1.338 36.670 38.000 0.013 0.000 1.064 45 I HN 0.007 nan 8.210 nan 0.000 0.414 46 A N 0.325 123.190 122.820 0.075 0.000 1.940 46 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 46 A C 2.205 179.836 177.584 0.078 0.000 1.176 46 A CA 2.072 54.146 52.037 0.062 0.000 0.631 46 A CB -0.640 18.370 19.000 0.017 0.000 0.814 46 A HN 0.531 nan 8.150 nan 0.000 0.446 47 D N -0.679 119.762 120.400 0.069 0.000 2.110 47 D HA -0.132 4.508 4.640 -0.000 0.000 0.202 47 D C 1.768 178.097 176.300 0.049 0.000 0.975 47 D CA 1.278 55.306 54.000 0.048 0.000 0.839 47 D CB -0.157 40.661 40.800 0.030 0.000 0.996 47 D HN 0.589 nan 8.370 nan 0.000 0.464 48 E N -0.596 119.650 120.200 0.077 0.000 2.058 48 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 48 E C 1.589 178.122 176.600 -0.111 0.000 0.997 48 E CA 1.019 57.416 56.400 -0.005 0.000 0.801 48 E CB -0.206 29.518 29.700 0.040 0.000 0.746 48 E HN 0.473 nan 8.360 nan 0.000 0.450 49 Y N 1.613 121.912 120.300 -0.000 0.000 2.470 49 Y HA 0.032 4.582 4.550 -0.000 0.000 0.284 49 Y C 0.815 176.712 175.900 -0.004 0.000 1.188 49 Y CA -0.202 57.897 58.100 -0.001 0.000 1.269 49 Y CB -0.350 38.112 38.460 0.003 0.000 1.094 49 Y HN 0.074 nan 8.280 nan 0.000 0.518 50 Q N -0.523 119.329 119.800 0.087 0.000 2.479 50 Q HA 0.276 4.616 4.340 -0.000 0.000 0.267 50 Q C 1.374 177.391 176.000 0.028 0.000 1.071 50 Q CA 0.734 56.567 55.803 0.050 0.000 0.935 50 Q CB 0.453 29.206 28.738 0.025 0.000 1.295 50 Q HN 0.445 nan 8.270 nan 0.000 0.476 51 G N 0.684 109.498 108.800 0.023 0.000 2.284 51 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.247 51 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.247 51 G C 0.801 175.713 174.900 0.021 0.000 1.012 51 G CA 0.803 45.910 45.100 0.011 0.000 0.618 51 G HN 0.988 nan 8.290 nan 0.000 0.521 52 K N -1.617 118.812 120.400 0.047 0.000 2.567 52 K HA 0.825 5.145 4.320 -0.000 0.000 0.218 52 K C 0.258 176.906 176.600 0.081 0.000 1.440 52 K CA 1.304 57.628 56.287 0.061 0.000 0.995 52 K CB 0.775 33.321 32.500 0.076 0.000 1.186 52 K HN 1.615 nan 8.250 nan 0.000 0.593 53 L N 0.163 121.446 121.223 0.100 0.000 2.506 53 L HA 0.705 5.045 4.340 -0.000 0.000 0.257 53 L C -1.591 175.315 176.870 0.060 0.000 0.964 53 L CA -0.080 54.808 54.840 0.081 0.000 0.836 53 L CB 2.532 44.652 42.059 0.101 0.000 1.384 53 L HN 0.026 nan 8.230 nan 0.000 0.410 54 T N 3.092 117.663 114.554 0.028 0.000 2.824 54 T HA 0.701 5.051 4.350 -0.000 0.000 0.282 54 T C -0.670 174.028 174.700 -0.003 0.000 0.993 54 T CA -0.366 61.740 62.100 0.009 0.000 0.967 54 T CB 1.673 70.535 68.868 -0.010 0.000 0.960 54 T HN 0.409 nan 8.240 nan 0.000 0.441 55 V N 2.012 121.917 119.914 -0.014 0.000 2.837 55 V HA 0.947 5.067 4.120 -0.000 0.000 0.310 55 V C 0.159 176.214 176.094 -0.065 0.000 1.059 55 V CA -0.612 61.667 62.300 -0.034 0.000 1.004 55 V CB 1.541 33.339 31.823 -0.041 0.000 1.045 55 V HN 1.129 nan 8.190 nan 0.000 0.465 56 A N 2.983 125.751 122.820 -0.086 0.000 2.594 56 A HA 0.770 5.090 4.320 -0.000 0.000 0.296 56 A C -1.193 176.301 177.584 -0.150 0.000 1.061 56 A CA -0.872 51.088 52.037 -0.129 0.000 0.689 56 A CB 1.616 20.559 19.000 -0.095 0.000 1.280 56 A HN 0.734 nan 8.150 nan 0.000 0.406 57 K N 0.704 120.984 120.400 -0.201 0.000 2.371 57 K HA 0.716 5.036 4.320 -0.000 0.000 0.251 57 K C -1.528 175.111 176.600 0.065 0.000 0.934 57 K CA -0.479 55.771 56.287 -0.063 0.000 0.798 57 K CB 2.809 35.234 32.500 -0.125 0.000 1.204 57 K HN 0.580 nan 8.250 nan 0.000 0.427 58 L N 2.719 123.980 121.223 0.064 0.000 2.406 58 L HA 0.343 4.683 4.340 -0.000 0.000 0.270 58 L C -0.928 175.862 176.870 -0.134 0.000 0.982 58 L CA -0.692 54.132 54.840 -0.027 0.000 0.843 58 L CB 1.253 43.176 42.059 -0.227 0.000 1.225 58 L HN 0.630 nan 8.230 nan 0.000 0.412 59 N N 5.290 123.828 118.700 -0.271 0.000 2.431 59 N HA 0.047 4.787 4.740 -0.000 0.000 0.265 59 N C 1.134 176.426 175.510 -0.363 0.000 1.184 59 N CA -0.030 52.551 53.050 -0.783 0.000 0.943 59 N CB 0.975 39.037 38.487 -0.708 0.000 1.080 59 N HN 0.843 nan 8.380 nan 0.000 0.477 60 I N 0.507 120.899 120.570 -0.296 0.000 3.444 60 I HA 0.002 4.172 4.170 -0.000 0.000 0.287 60 I C 1.168 177.208 176.117 -0.129 0.000 1.302 60 I CA 0.561 61.797 61.300 -0.107 0.000 1.368 60 I CB -0.062 37.924 38.000 -0.024 0.000 1.048 60 I HN 0.350 nan 8.210 nan 0.000 0.487 61 D N 1.723 122.001 120.400 -0.204 0.000 2.162 61 D HA -0.195 4.445 4.640 -0.000 0.000 0.205 61 D C 2.259 178.495 176.300 -0.108 0.000 0.964 61 D CA 1.780 55.691 54.000 -0.148 0.000 0.847 61 D CB 0.119 40.815 40.800 -0.174 0.000 0.988 61 D HN 0.434 nan 8.370 nan 0.000 0.480 62 Q N -1.083 118.645 119.800 -0.120 0.000 2.319 62 Q HA 0.257 4.597 4.340 -0.000 0.000 0.202 62 Q C -0.020 175.953 176.000 -0.044 0.000 0.896 62 Q CA -0.074 55.688 55.803 -0.068 0.000 0.942 62 Q CB -0.552 28.152 28.738 -0.057 0.000 1.083 62 Q HN 0.369 nan 8.270 nan 0.000 0.510 63 N N 0.983 119.653 118.700 -0.052 0.000 2.664 63 N HA 0.187 4.927 4.740 -0.000 0.000 0.287 63 N C -2.532 172.968 175.510 -0.017 0.000 1.869 63 N CA -0.926 52.112 53.050 -0.019 0.000 0.832 63 N CB 1.735 40.221 38.487 -0.001 0.000 1.293 63 N HN 0.306 nan 8.380 nan 0.000 0.498 64 P HA 0.004 nan 4.420 nan 0.000 0.244 64 P C 1.132 178.417 177.300 -0.025 0.000 1.211 64 P CA 0.587 63.670 63.100 -0.029 0.000 0.760 64 P CB 0.103 31.782 31.700 -0.035 0.000 0.961 65 G N -0.283 108.506 108.800 -0.019 0.000 2.545 65 G HA2 -0.068 3.891 3.960 -0.000 0.000 0.212 65 G HA3 -0.068 3.891 3.960 -0.000 0.000 0.212 65 G C 1.341 176.216 174.900 -0.043 0.000 1.144 65 G CA 0.520 45.603 45.100 -0.028 0.000 0.813 65 G HN 0.172 nan 8.290 nan 0.000 0.531 66 T N 1.891 116.425 114.554 -0.034 0.000 2.732 66 T HA 0.098 4.448 4.350 -0.000 0.000 0.261 66 T C 2.864 177.538 174.700 -0.044 0.000 1.040 66 T CA 1.299 63.362 62.100 -0.062 0.000 1.145 66 T CB -0.448 68.335 68.868 -0.143 0.000 0.866 66 T HN 0.304 nan 8.240 nan 0.000 0.427 67 A N 2.550 125.336 122.820 -0.058 0.000 1.896 67 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 67 A C 0.201 177.686 177.584 -0.165 0.000 1.206 67 A CA 1.901 53.787 52.037 -0.251 0.000 0.647 67 A CB -1.834 17.038 19.000 -0.213 0.000 0.828 67 A HN 0.380 nan 8.150 nan 0.000 0.455 68 P HA -0.138 nan 4.420 nan 0.000 0.216 68 P C 1.806 179.026 177.300 -0.135 0.000 1.153 68 P CA 2.670 65.707 63.100 -0.105 0.000 0.858 68 P CB -0.185 31.466 31.700 -0.083 0.000 0.789 69 K N -1.120 119.171 120.400 -0.181 0.000 2.281 69 K HA -0.178 4.142 4.320 -0.000 0.000 0.203 69 K C 1.483 177.798 176.600 -0.475 0.000 1.046 69 K CA 1.677 57.776 56.287 -0.313 0.000 0.938 69 K CB -2.026 30.248 32.500 -0.376 0.000 0.737 69 K HN 0.334 nan 8.250 nan 0.000 0.458 70 Y N -0.523 119.708 120.300 -0.115 0.000 2.607 70 Y HA 0.358 4.908 4.550 0.001 0.000 0.266 70 Y C 1.698 177.520 175.900 -0.131 0.000 1.178 70 Y CA -0.214 57.821 58.100 -0.108 0.000 1.226 70 Y CB 0.394 38.768 38.460 -0.144 0.000 1.144 70 Y HN 0.356 nan 8.280 nan 0.000 0.528 71 G N 1.354 110.124 108.800 -0.049 0.000 2.203 71 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.263 71 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.263 71 G C 0.152 175.011 174.900 -0.068 0.000 1.012 71 G CA 0.127 45.196 45.100 -0.053 0.000 0.749 71 G HN 0.411 nan 8.290 nan 0.000 0.512 72 I N -0.661 119.841 120.570 -0.113 0.000 2.556 72 I HA 0.254 4.424 4.170 -0.000 0.000 0.284 72 I C 1.571 177.623 176.117 -0.108 0.000 1.114 72 I CA 0.207 61.416 61.300 -0.153 0.000 1.418 72 I CB 0.908 38.722 38.000 -0.310 0.000 1.394 72 I HN 0.173 nan 8.210 nan 0.000 0.552 73 R N 3.661 124.114 120.500 -0.078 0.000 2.517 73 R HA 0.265 4.605 4.340 -0.000 0.000 0.265 73 R C 0.381 176.657 176.300 -0.040 0.000 0.921 73 R CA -0.265 55.803 56.100 -0.054 0.000 1.054 73 R CB 1.110 31.384 30.300 -0.042 0.000 1.340 73 R HN 0.730 nan 8.270 nan 0.000 0.551 74 G N 1.871 110.647 108.800 -0.039 0.000 2.643 74 G HA2 0.591 4.551 3.960 -0.000 0.000 0.305 74 G HA3 0.591 4.551 3.960 -0.000 0.000 0.305 74 G C -0.682 174.214 174.900 -0.006 0.000 1.387 74 G CA -0.575 44.513 45.100 -0.020 0.000 0.982 74 G HN 0.130 nan 8.290 nan 0.000 0.501 75 I N 0.127 120.708 120.570 0.019 0.000 2.846 75 I HA 0.768 4.938 4.170 -0.000 0.000 0.307 75 I C -2.270 173.884 176.117 0.062 0.000 1.053 75 I CA -2.818 58.516 61.300 0.058 0.000 1.050 75 I CB 2.626 40.680 38.000 0.090 0.000 1.239 75 I HN 0.274 nan 8.210 nan 0.000 0.439 76 P HA 0.233 nan 4.420 nan 0.000 0.274 76 P C -0.742 176.606 177.300 0.081 0.000 1.231 76 P CA 0.048 63.219 63.100 0.119 0.000 0.790 76 P CB 1.149 32.919 31.700 0.115 0.000 0.951 77 T N 2.478 117.115 114.554 0.138 0.000 2.848 77 T HA 0.449 4.799 4.350 -0.000 0.000 0.285 77 T C -0.196 174.605 174.700 0.169 0.000 0.995 77 T CA -0.456 61.701 62.100 0.095 0.000 0.970 77 T CB 0.663 69.555 68.868 0.040 0.000 0.976 77 T HN 0.219 nan 8.240 nan 0.000 0.441 78 L N 3.959 125.203 121.223 0.036 0.000 2.287 78 L HA 0.543 4.883 4.340 -0.000 0.000 0.287 78 L C -1.022 175.883 176.870 0.059 0.000 1.022 78 L CA -0.940 53.920 54.840 0.033 0.000 0.814 78 L CB 1.119 43.089 42.059 -0.148 0.000 1.217 78 L HN 0.327 nan 8.230 nan 0.000 0.420 79 L N 4.644 125.971 121.223 0.172 0.000 2.298 79 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 79 L C -0.442 176.490 176.870 0.103 0.000 1.013 79 L CA -0.225 54.666 54.840 0.084 0.000 0.824 79 L CB 1.645 43.750 42.059 0.077 0.000 1.221 79 L HN 0.376 nan 8.230 nan 0.000 0.418 80 L N 4.334 125.614 121.223 0.095 0.000 2.265 80 L HA 0.538 4.878 4.340 -0.000 0.000 0.288 80 L C -1.084 175.758 176.870 -0.048 0.000 1.058 80 L CA 0.424 55.321 54.840 0.096 0.000 0.809 80 L CB 0.296 42.395 42.059 0.066 0.000 1.179 80 L HN 0.272 nan 8.230 nan 0.000 0.429 81 F N 4.425 124.387 119.950 0.020 0.000 2.450 81 F HA 0.558 5.085 4.527 -0.000 0.000 0.332 81 F C 0.154 175.946 175.800 -0.013 0.000 1.093 81 F CA -0.419 57.581 58.000 0.001 0.000 1.003 81 F CB 1.593 40.579 39.000 -0.023 0.000 1.151 81 F HN 0.335 nan 8.300 nan 0.000 0.474 82 K N 2.179 122.705 120.400 0.210 0.000 2.502 82 K HA 0.220 4.540 4.320 -0.000 0.000 0.254 82 K C -0.517 176.152 176.600 0.116 0.000 0.947 82 K CA -0.849 55.505 56.287 0.112 0.000 0.834 82 K CB 1.437 33.968 32.500 0.051 0.000 1.112 82 K HN 0.621 nan 8.250 nan 0.000 0.427 83 N N 1.953 120.697 118.700 0.074 0.000 2.727 83 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 83 N C 0.435 175.988 175.510 0.071 0.000 1.048 83 N CA 1.482 54.563 53.050 0.051 0.000 0.714 83 N CB -0.952 37.561 38.487 0.044 0.000 0.959 83 N HN 1.059 nan 8.380 nan 0.000 0.544 84 G N -1.545 107.303 108.800 0.079 0.000 2.143 84 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 84 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 84 G C -0.501 174.590 174.900 0.318 0.000 0.991 84 G CA 0.571 45.715 45.100 0.072 0.000 0.689 84 G HN 0.507 nan 8.290 nan 0.000 0.522 85 E N -0.307 120.157 120.200 0.441 0.000 2.275 85 E HA 0.425 4.775 4.350 -0.000 0.000 0.270 85 E C 0.208 176.894 176.600 0.144 0.000 0.882 85 E CA -0.798 55.822 56.400 0.367 0.000 0.758 85 E CB 2.392 32.200 29.700 0.179 0.000 1.195 85 E HN 0.126 nan 8.360 nan 0.000 0.419 86 V N 2.354 122.138 119.914 -0.216 0.000 2.557 86 V HA -0.024 4.096 4.120 -0.000 0.000 0.301 86 V C 1.112 177.092 176.094 -0.190 0.000 1.026 86 V CA 1.247 63.219 62.300 -0.548 0.000 1.137 86 V CB 0.763 32.297 31.823 -0.482 0.000 0.917 86 V HN 0.888 nan 8.190 nan 0.000 0.484 87 A N 3.936 126.660 122.820 -0.160 0.000 2.127 87 A HA 0.807 5.127 4.320 -0.000 0.000 0.204 87 A C 0.791 178.341 177.584 -0.057 0.000 1.243 87 A CA 0.712 52.703 52.037 -0.076 0.000 0.887 87 A CB 0.398 19.361 19.000 -0.061 0.000 0.933 87 A HN 1.427 nan 8.150 nan 0.000 0.479 88 A N -1.029 121.768 122.820 -0.039 0.000 2.594 88 A HA 0.601 4.920 4.320 -0.000 0.000 0.296 88 A C -0.416 177.279 177.584 0.185 0.000 1.056 88 A CA 0.260 52.339 52.037 0.070 0.000 0.693 88 A CB 0.200 19.234 19.000 0.057 0.000 1.278 88 A HN 1.024 nan 8.150 nan 0.000 0.408 89 T N -0.782 113.871 114.554 0.164 0.000 2.901 89 T HA 0.851 5.201 4.350 -0.000 0.000 0.293 89 T C -0.757 173.914 174.700 -0.048 0.000 1.084 89 T CA -0.694 61.445 62.100 0.065 0.000 1.008 89 T CB 2.010 70.868 68.868 -0.018 0.000 1.170 89 T HN 0.887 nan 8.240 nan 0.000 0.509 90 K N 1.460 121.731 120.400 -0.215 0.000 2.565 90 K HA 0.584 4.904 4.320 -0.000 0.000 0.251 90 K C -1.794 174.693 176.600 -0.188 0.000 0.956 90 K CA -0.775 55.339 56.287 -0.289 0.000 0.809 90 K CB 2.420 34.522 32.500 -0.663 0.000 1.267 90 K HN 0.586 nan 8.250 nan 0.000 0.438 91 V N 3.029 122.872 119.914 -0.118 0.000 2.427 91 V HA 0.813 4.933 4.120 -0.000 0.000 0.286 91 V C 0.528 176.581 176.094 -0.068 0.000 1.034 91 V CA 0.519 62.774 62.300 -0.074 0.000 0.893 91 V CB 0.802 32.596 31.823 -0.049 0.000 0.982 91 V HN 1.070 nan 8.190 nan 0.000 0.452 92 G N 3.684 112.456 108.800 -0.046 0.000 2.408 92 G HA2 0.418 4.378 3.960 -0.000 0.000 0.682 92 G HA3 0.418 4.378 3.960 -0.000 0.000 0.682 92 G C -0.666 174.209 174.900 -0.040 0.000 1.303 92 G CA -0.333 44.745 45.100 -0.036 0.000 0.966 92 G HN 1.419 nan 8.290 nan 0.000 0.560 93 A N 0.248 123.051 122.820 -0.028 0.000 2.258 93 A HA 0.811 5.131 4.320 -0.000 0.000 0.316 93 A C 0.381 177.942 177.584 -0.038 0.000 1.279 93 A CA 0.004 52.024 52.037 -0.029 0.000 0.876 93 A CB 0.186 19.179 19.000 -0.012 0.000 1.170 93 A HN 1.987 nan 8.150 nan 0.000 0.520 94 L N 1.499 122.691 121.223 -0.052 0.000 2.322 94 L HA 0.864 5.204 4.340 -0.000 0.000 0.269 94 L C 0.434 177.287 176.870 -0.028 0.000 1.012 94 L CA -0.724 54.089 54.840 -0.045 0.000 0.815 94 L CB 1.666 43.684 42.059 -0.069 0.000 1.295 94 L HN 0.640 nan 8.230 nan 0.000 0.438 95 S N 0.366 116.057 115.700 -0.015 0.000 2.606 95 S HA 0.104 4.574 4.470 -0.000 0.000 0.257 95 S C 0.875 175.477 174.600 0.003 0.000 1.327 95 S CA -0.065 58.132 58.200 -0.004 0.000 0.984 95 S CB 0.947 64.148 63.200 0.003 0.000 0.941 95 S HN 0.913 nan 8.310 nan 0.000 0.576 96 K N 0.641 121.048 120.400 0.011 0.000 2.147 96 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 96 K C 2.057 178.681 176.600 0.039 0.000 1.049 96 K CA 1.348 57.650 56.287 0.025 0.000 0.936 96 K CB -1.123 31.395 32.500 0.030 0.000 0.722 96 K HN 0.821 nan 8.250 nan 0.000 0.446 97 G N 0.557 109.378 108.800 0.034 0.000 2.402 97 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 97 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 97 G C 1.247 176.176 174.900 0.048 0.000 1.162 97 G CA 0.398 45.523 45.100 0.042 0.000 0.777 97 G HN 0.378 nan 8.290 nan 0.000 0.539 98 Q N -0.664 119.158 119.800 0.036 0.000 2.167 98 Q HA 0.013 4.353 4.340 -0.000 0.000 0.202 98 Q C 2.432 178.472 176.000 0.067 0.000 0.970 98 Q CA 0.682 56.510 55.803 0.041 0.000 0.855 98 Q CB -0.188 28.556 28.738 0.010 0.000 0.911 98 Q HN 0.398 nan 8.270 nan 0.000 0.438 99 L N 1.277 122.528 121.223 0.047 0.000 2.027 99 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 99 L C 1.939 178.859 176.870 0.083 0.000 1.074 99 L CA 1.846 56.722 54.840 0.060 0.000 0.745 99 L CB -0.342 41.722 42.059 0.008 0.000 0.898 99 L HN -0.026 nan 8.230 nan 0.000 0.433 100 K N -0.422 120.021 120.400 0.071 0.000 2.032 100 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 100 K C 2.128 178.788 176.600 0.101 0.000 1.048 100 K CA 1.907 58.258 56.287 0.107 0.000 0.927 100 K CB -0.336 32.258 32.500 0.156 0.000 0.712 100 K HN 0.553 nan 8.250 nan 0.000 0.441 101 E N 1.167 121.426 120.200 0.099 0.000 2.049 101 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 101 E C 1.626 178.287 176.600 0.102 0.000 1.007 101 E CA 1.806 58.260 56.400 0.090 0.000 0.809 101 E CB -1.199 28.551 29.700 0.083 0.000 0.749 101 E HN 0.465 nan 8.360 nan 0.000 0.450 102 F N 0.697 120.634 119.950 -0.022 0.000 2.126 102 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 102 F C 2.289 178.062 175.800 -0.045 0.000 1.096 102 F CA 1.931 59.911 58.000 -0.033 0.000 1.255 102 F CB -0.071 38.903 39.000 -0.044 0.000 0.997 102 F HN 0.174 nan 8.300 nan 0.000 0.479 103 L N 0.075 121.209 121.223 -0.149 0.000 2.027 103 L HA -0.195 4.145 4.340 -0.000 0.000 0.206 103 L C 2.091 178.867 176.870 -0.157 0.000 1.074 103 L CA 1.354 56.017 54.840 -0.295 0.000 0.745 103 L CB -0.842 41.003 42.059 -0.356 0.000 0.898 103 L HN 0.081 nan 8.230 nan 0.000 0.433 104 D N 0.340 120.729 120.400 -0.019 0.000 2.218 104 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 104 D C 2.120 178.399 176.300 -0.035 0.000 0.976 104 D CA 1.314 55.332 54.000 0.029 0.000 0.853 104 D CB 0.037 40.878 40.800 0.068 0.000 0.939 104 D HN 0.319 nan 8.370 nan 0.000 0.481 105 A N 0.422 123.190 122.820 -0.086 0.000 2.066 105 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 105 A C 1.871 179.372 177.584 -0.138 0.000 1.157 105 A CA 0.921 52.902 52.037 -0.093 0.000 0.670 105 A CB 0.024 18.976 19.000 -0.081 0.000 0.804 105 A HN 0.115 nan 8.150 nan 0.000 0.453 106 N N -1.208 117.362 118.700 -0.217 0.000 2.317 106 N HA 0.242 4.982 4.740 -0.000 0.000 0.199 106 N C 0.386 175.817 175.510 -0.132 0.000 1.145 106 N CA 0.033 52.958 53.050 -0.208 0.000 0.882 106 N CB 0.383 38.658 38.487 -0.355 0.000 1.113 106 N HN 0.334 nan 8.380 nan 0.000 0.486 107 L N 0.000 121.161 121.223 -0.103 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 107 L CB 0.000 42.070 42.059 0.018 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502