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 2vyx_1_C DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDFFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.899 174.900 -0.001 0.000 0.946 2 G CA 0.000 45.105 45.100 0.009 0.000 0.502 3 K N -0.295 120.114 120.400 0.016 0.000 2.444 3 K HA 0.767 5.087 4.320 0.000 0.000 0.252 3 K C -1.590 175.000 176.600 -0.017 0.000 0.993 3 K CA -0.765 55.497 56.287 -0.042 0.000 0.847 3 K CB 3.359 35.819 32.500 -0.067 0.000 1.340 3 K HN 0.161 nan 8.250 nan 0.000 0.446 4 V N 1.985 121.819 119.914 -0.132 0.000 2.638 4 V HA 0.408 4.528 4.120 0.000 0.000 0.306 4 V C -1.459 174.508 176.094 -0.212 0.000 1.052 4 V CA -0.911 61.355 62.300 -0.057 0.000 0.885 4 V CB 1.012 32.806 31.823 -0.049 0.000 0.999 4 V HN 0.588 nan 8.190 nan 0.000 0.424 5 Y N 2.146 122.407 120.300 -0.065 0.000 2.528 5 Y HA 0.658 5.208 4.550 0.000 0.000 0.335 5 Y C 0.196 175.948 175.900 -0.247 0.000 1.093 5 Y CA -0.998 57.021 58.100 -0.135 0.000 1.134 5 Y CB 1.661 40.125 38.460 0.007 0.000 1.253 5 Y HN 0.466 nan 8.280 nan 0.000 0.478 6 K N 1.673 121.834 120.400 -0.399 0.000 2.259 6 K HA 0.515 4.835 4.320 0.000 0.000 0.252 6 K C -1.408 174.973 176.600 -0.365 0.000 0.936 6 K CA -0.853 55.171 56.287 -0.439 0.000 0.810 6 K CB 1.160 33.279 32.500 -0.635 0.000 1.143 6 K HN 0.646 nan 8.250 nan 0.000 0.427 7 K N 2.292 122.623 120.400 -0.115 0.000 2.244 7 K HA 0.354 4.675 4.320 0.000 0.000 0.260 7 K C -0.834 175.802 176.600 0.060 0.000 0.951 7 K CA -0.914 55.360 56.287 -0.022 0.000 0.826 7 K CB 1.888 34.395 32.500 0.011 0.000 1.108 7 K HN 0.392 nan 8.250 nan 0.000 0.433 8 V N -0.932 119.056 119.914 0.123 0.000 2.769 8 V HA 0.474 4.594 4.120 0.000 0.000 0.312 8 V C -0.614 175.522 176.094 0.071 0.000 1.061 8 V CA -0.926 61.443 62.300 0.115 0.000 0.931 8 V CB 1.768 33.687 31.823 0.160 0.000 1.010 8 V HN 0.836 nan 8.190 nan 0.000 0.433 9 E N 3.099 123.331 120.200 0.054 0.000 2.109 9 E HA 0.645 4.995 4.350 0.000 0.000 0.278 9 E C -1.333 175.284 176.600 0.029 0.000 0.954 9 E CA -0.552 55.873 56.400 0.042 0.000 0.779 9 E CB 1.254 30.977 29.700 0.039 0.000 1.093 9 E HN 0.781 nan 8.360 nan 0.000 0.401 10 L N 3.336 124.571 121.223 0.020 0.000 2.319 10 L HA 0.608 4.949 4.340 0.000 0.000 0.267 10 L C -0.826 176.045 176.870 0.002 0.000 1.011 10 L CA -1.364 53.478 54.840 0.004 0.000 0.818 10 L CB 2.139 44.190 42.059 -0.013 0.000 1.316 10 L HN 0.312 nan 8.230 nan 0.000 0.432 11 V N 0.684 120.596 119.914 -0.003 0.000 2.376 11 V HA 0.526 4.646 4.120 0.000 0.000 0.287 11 V C 0.373 176.461 176.094 -0.011 0.000 1.015 11 V CA -0.561 61.738 62.300 -0.002 0.000 0.834 11 V CB 1.350 33.177 31.823 0.006 0.000 1.001 11 V HN 0.865 nan 8.190 nan 0.000 0.428 12 G N 2.718 111.507 108.800 -0.020 0.000 2.377 12 G HA2 0.646 4.606 3.960 0.000 0.000 0.299 12 G HA3 0.646 4.606 3.960 0.000 0.000 0.299 12 G C -0.070 174.828 174.900 -0.002 0.000 1.150 12 G CA -0.135 44.950 45.100 -0.025 0.000 0.847 12 G HN 0.783 nan 8.290 nan 0.000 0.501 13 T N -1.824 112.732 114.554 0.004 0.000 2.893 13 T HA 0.750 5.100 4.350 0.000 0.000 0.291 13 T C -0.512 174.209 174.700 0.036 0.000 1.028 13 T CA -0.799 61.319 62.100 0.029 0.000 0.995 13 T CB 2.084 70.964 68.868 0.021 0.000 1.051 13 T HN 1.003 nan 8.240 nan 0.000 0.470 14 S N 0.503 116.250 115.700 0.079 0.000 2.535 14 S HA 0.320 4.791 4.470 0.000 0.000 0.272 14 S C 0.239 174.930 174.600 0.151 0.000 1.149 14 S CA -0.660 57.590 58.200 0.084 0.000 0.888 14 S CB 1.761 64.996 63.200 0.059 0.000 1.110 14 S HN 0.818 nan 8.310 nan 0.000 0.463 15 E N 1.611 121.873 120.200 0.104 0.000 2.358 15 E HA -0.028 4.322 4.350 0.000 0.000 0.195 15 E C 1.048 177.761 176.600 0.188 0.000 1.010 15 E CA 0.493 56.959 56.400 0.111 0.000 0.856 15 E CB 0.212 29.941 29.700 0.048 0.000 0.795 15 E HN 0.581 nan 8.360 nan 0.000 0.504 16 E N 0.204 120.499 120.200 0.158 0.000 2.075 16 E HA 0.082 4.432 4.350 0.000 0.000 0.190 16 E C 1.060 177.697 176.600 0.062 0.000 0.969 16 E CA 0.730 57.193 56.400 0.104 0.000 0.815 16 E CB 0.607 30.326 29.700 0.031 0.000 0.776 16 E HN 0.174 nan 8.360 nan 0.000 0.457 17 G N -0.713 108.034 108.800 -0.089 0.000 2.320 17 G HA2 0.204 4.164 3.960 0.000 0.000 0.296 17 G HA3 0.204 4.164 3.960 0.000 0.000 0.296 17 G C 0.083 174.678 174.900 -0.508 0.000 1.306 17 G CA -0.715 44.052 45.100 -0.555 0.000 0.836 17 G HN 0.008 nan 8.290 nan 0.000 0.517 18 L N -0.292 120.610 121.223 -0.536 0.000 2.044 18 L HA 0.039 4.379 4.340 0.000 0.000 0.205 18 L C 2.816 179.591 176.870 -0.158 0.000 1.075 18 L CA 1.542 56.208 54.840 -0.291 0.000 0.747 18 L CB -0.343 41.584 42.059 -0.221 0.000 0.903 18 L HN 0.650 nan 8.230 nan 0.000 0.435 19 E N 0.518 120.634 120.200 -0.140 0.000 2.085 19 E HA -0.224 4.126 4.350 0.000 0.000 0.194 19 E C 2.262 178.805 176.600 -0.094 0.000 0.994 19 E CA 1.509 57.852 56.400 -0.095 0.000 0.801 19 E CB -0.340 29.319 29.700 -0.069 0.000 0.743 19 E HN 0.451 nan 8.360 nan 0.000 0.453 20 A N 0.800 123.566 122.820 -0.090 0.000 1.933 20 A HA -0.105 4.215 4.320 0.000 0.000 0.218 20 A C 2.332 179.882 177.584 -0.056 0.000 1.175 20 A CA 1.799 53.798 52.037 -0.062 0.000 0.628 20 A CB -0.749 18.226 19.000 -0.043 0.000 0.814 20 A HN 0.294 nan 8.150 nan 0.000 0.444 21 A N -0.154 122.633 122.820 -0.056 0.000 1.898 21 A HA -0.025 4.295 4.320 0.000 0.000 0.216 21 A C 2.108 179.645 177.584 -0.077 0.000 1.181 21 A CA 1.417 53.432 52.037 -0.036 0.000 0.620 21 A CB -0.524 18.478 19.000 0.004 0.000 0.819 21 A HN 0.482 nan 8.150 nan 0.000 0.442 22 I N -0.477 120.021 120.570 -0.120 0.000 2.202 22 I HA -0.259 3.911 4.170 0.000 0.000 0.242 22 I C 2.674 178.661 176.117 -0.216 0.000 1.091 22 I CA 1.120 62.294 61.300 -0.211 0.000 1.368 22 I CB -0.300 37.530 38.000 -0.283 0.000 1.058 22 I HN 0.334 nan 8.210 nan 0.000 0.410 23 Q N 0.548 120.255 119.800 -0.155 0.000 2.124 23 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 23 Q C 2.441 178.385 176.000 -0.093 0.000 0.977 23 Q CA 1.787 57.519 55.803 -0.118 0.000 0.850 23 Q CB -0.434 28.256 28.738 -0.079 0.000 0.901 23 Q HN 0.582 nan 8.270 nan 0.000 0.429 24 A N 1.081 123.854 122.820 -0.077 0.000 1.933 24 A HA -0.068 4.252 4.320 0.000 0.000 0.218 24 A C 2.347 179.891 177.584 -0.067 0.000 1.175 24 A CA 1.764 53.766 52.037 -0.059 0.000 0.628 24 A CB -0.585 18.391 19.000 -0.040 0.000 0.814 24 A HN 0.367 nan 8.150 nan 0.000 0.444 25 A N -0.120 122.649 122.820 -0.084 0.000 1.877 25 A HA -0.037 4.283 4.320 0.000 0.000 0.216 25 A C 2.152 179.679 177.584 -0.095 0.000 1.186 25 A CA 1.509 53.494 52.037 -0.086 0.000 0.620 25 A CB -0.626 18.315 19.000 -0.099 0.000 0.822 25 A HN 0.465 nan 8.150 nan 0.000 0.443 26 L N -0.881 120.268 121.223 -0.123 0.000 2.141 26 L HA -0.142 4.198 4.340 0.000 0.000 0.209 26 L C 3.049 179.871 176.870 -0.081 0.000 1.094 26 L CA 0.870 55.645 54.840 -0.109 0.000 0.763 26 L CB -0.588 41.390 42.059 -0.134 0.000 0.908 26 L HN 0.452 nan 8.230 nan 0.000 0.437 27 A N 0.343 123.118 122.820 -0.074 0.000 1.902 27 A HA -0.238 4.082 4.320 0.000 0.000 0.217 27 A C 2.370 179.918 177.584 -0.061 0.000 1.181 27 A CA 1.728 53.730 52.037 -0.059 0.000 0.623 27 A CB -0.416 18.554 19.000 -0.050 0.000 0.818 27 A HN 0.273 nan 8.150 nan 0.000 0.443 28 R N 0.258 120.721 120.500 -0.063 0.000 2.092 28 R HA 0.058 4.398 4.340 0.000 0.000 0.231 28 R C 2.120 178.372 176.300 -0.081 0.000 1.119 28 R CA 1.808 57.870 56.100 -0.063 0.000 0.970 28 R CB -1.003 29.264 30.300 -0.055 0.000 0.864 28 R HN 0.366 nan 8.270 nan 0.000 0.440 29 A N 1.084 123.849 122.820 -0.091 0.000 1.908 29 A HA -0.210 4.110 4.320 0.000 0.000 0.218 29 A C 2.214 179.713 177.584 -0.141 0.000 1.181 29 A CA 1.793 53.756 52.037 -0.123 0.000 0.627 29 A CB -0.682 18.249 19.000 -0.116 0.000 0.818 29 A HN 0.478 nan 8.150 nan 0.000 0.445 30 R N -0.027 120.409 120.500 -0.108 0.000 2.193 30 R HA -0.102 4.239 4.340 0.000 0.000 0.229 30 R C 1.727 177.968 176.300 -0.099 0.000 1.110 30 R CA 1.670 57.709 56.100 -0.101 0.000 0.988 30 R CB -0.263 29.996 30.300 -0.069 0.000 0.871 30 R HN 0.490 nan 8.270 nan 0.000 0.458 31 K N -0.368 119.978 120.400 -0.090 0.000 2.211 31 K HA -0.060 4.260 4.320 0.000 0.000 0.203 31 K C 1.322 177.868 176.600 -0.090 0.000 1.050 31 K CA 1.782 58.022 56.287 -0.078 0.000 0.945 31 K CB 0.287 32.748 32.500 -0.064 0.000 0.732 31 K HN 0.469 nan 8.250 nan 0.000 0.451 32 T N -3.192 111.291 114.554 -0.119 0.000 2.993 32 T HA 0.264 4.614 4.350 0.000 0.000 0.260 32 T C 0.440 175.028 174.700 -0.187 0.000 0.939 32 T CA -0.440 61.582 62.100 -0.129 0.000 0.886 32 T CB 0.239 69.040 68.868 -0.112 0.000 1.209 32 T HN -0.133 nan 8.240 nan 0.000 0.518 33 L N 1.747 122.818 121.223 -0.253 0.000 2.325 33 L HA 0.678 5.019 4.340 0.000 0.000 0.278 33 L C -0.071 176.612 176.870 -0.311 0.000 1.023 33 L CA -1.185 53.422 54.840 -0.388 0.000 0.811 33 L CB 1.929 43.598 42.059 -0.649 0.000 1.249 33 L HN -0.005 nan 8.230 nan 0.000 0.431 34 R N 1.192 121.500 120.500 -0.321 0.000 2.732 34 R HA 0.485 4.825 4.340 0.000 0.000 0.278 34 R C -0.673 175.426 176.300 -0.336 0.000 0.976 34 R CA -0.971 54.868 56.100 -0.436 0.000 0.963 34 R CB 1.206 31.112 30.300 -0.657 0.000 1.150 34 R HN 0.663 nan 8.270 nan 0.000 0.478 35 H N -0.194 118.911 119.070 0.059 0.000 2.886 35 H HA -0.144 4.413 4.556 0.000 0.000 0.294 35 H C -0.621 174.813 175.328 0.176 0.000 1.246 35 H CA 0.225 56.340 56.048 0.112 0.000 1.142 35 H CB -1.926 27.902 29.762 0.110 0.000 1.358 35 H HN 0.441 nan 8.280 nan 0.000 0.406 36 L N 1.227 122.548 121.223 0.163 0.000 2.418 36 L HA 0.050 4.390 4.340 0.000 0.000 0.274 36 L C 1.197 178.182 176.870 0.192 0.000 1.135 36 L CA 0.410 55.347 54.840 0.161 0.000 0.870 36 L CB 0.533 42.624 42.059 0.052 0.000 1.154 36 L HN 0.110 nan 8.230 nan 0.000 0.462 37 D N 2.176 122.709 120.400 0.221 0.000 2.766 37 D HA 0.159 4.799 4.640 0.000 0.000 0.284 37 D C -0.219 176.275 176.300 0.324 0.000 1.050 37 D CA 0.812 54.992 54.000 0.300 0.000 0.945 37 D CB 0.686 41.773 40.800 0.478 0.000 1.272 37 D HN 0.314 nan 8.370 nan 0.000 0.482 38 F N 0.029 120.064 119.950 0.142 0.000 2.662 38 F HA 0.659 5.186 4.527 0.000 0.000 0.312 38 F C -1.495 174.402 175.800 0.161 0.000 1.113 38 F CA -1.735 56.300 58.000 0.058 0.000 0.951 38 F CB 1.038 40.005 39.000 -0.055 0.000 1.344 38 F HN -0.163 nan 8.300 nan 0.000 0.462 39 F N -0.968 119.092 119.950 0.183 0.000 2.643 39 F HA 0.872 5.399 4.527 0.000 0.000 0.314 39 F C -1.831 174.067 175.800 0.163 0.000 1.096 39 F CA -1.159 56.892 58.000 0.084 0.000 0.953 39 F CB 2.213 41.232 39.000 0.031 0.000 1.345 39 F HN 0.627 nan 8.300 nan 0.000 0.468 40 E N 1.568 121.977 120.200 0.348 0.000 2.274 40 E HA 0.472 4.822 4.350 0.000 0.000 0.269 40 E C -1.617 175.137 176.600 0.256 0.000 0.891 40 E CA -1.175 55.356 56.400 0.219 0.000 0.784 40 E CB 2.734 32.532 29.700 0.163 0.000 1.225 40 E HN 0.516 nan 8.360 nan 0.000 0.412 41 V N 4.106 124.167 119.914 0.245 0.000 2.508 41 V HA 0.018 4.138 4.120 0.000 0.000 0.281 41 V C 0.961 177.120 176.094 0.108 0.000 1.041 41 V CA 0.002 62.406 62.300 0.173 0.000 1.016 41 V CB 0.720 32.638 31.823 0.158 0.000 0.984 41 V HN 0.679 nan 8.190 nan 0.000 0.478 42 K N 2.967 123.419 120.400 0.086 0.000 2.287 42 K HA 0.290 4.610 4.320 0.000 0.000 0.199 42 K C 0.289 176.920 176.600 0.052 0.000 1.061 42 K CA 0.585 56.910 56.287 0.064 0.000 0.976 42 K CB 0.688 33.222 32.500 0.058 0.000 0.898 42 K HN 0.796 nan 8.250 nan 0.000 0.492 43 E N 0.299 120.530 120.200 0.051 0.000 2.390 43 E HA 0.467 4.817 4.350 0.000 0.000 0.277 43 E C -0.976 175.654 176.600 0.049 0.000 0.939 43 E CA -0.522 55.905 56.400 0.045 0.000 0.769 43 E CB 2.591 32.313 29.700 0.037 0.000 1.251 43 E HN -0.095 nan 8.360 nan 0.000 0.450 44 I N 2.549 123.150 120.570 0.052 0.000 2.410 44 I HA 0.454 4.624 4.170 0.000 0.000 0.286 44 I C -0.101 176.055 176.117 0.065 0.000 1.009 44 I CA -0.552 60.787 61.300 0.066 0.000 1.111 44 I CB 0.956 38.999 38.000 0.072 0.000 1.262 44 I HN 0.473 nan 8.210 nan 0.000 0.443 45 R N 4.423 124.963 120.500 0.066 0.000 2.906 45 R HA 0.980 5.320 4.340 0.000 0.000 0.258 45 R C -0.694 175.629 176.300 0.039 0.000 1.156 45 R CA -1.107 55.020 56.100 0.045 0.000 0.996 45 R CB 2.124 32.440 30.300 0.027 0.000 1.259 45 R HN 0.631 nan 8.270 nan 0.000 0.462 46 G N -0.342 108.455 108.800 -0.004 0.000 2.342 46 G HA2 0.392 4.352 3.960 0.000 0.000 0.297 46 G HA3 0.392 4.352 3.960 0.000 0.000 0.297 46 G C -1.360 173.499 174.900 -0.068 0.000 1.313 46 G CA -0.238 44.831 45.100 -0.051 0.000 0.830 46 G HN 0.830 nan 8.290 nan 0.000 0.506 47 T N -1.860 112.635 114.554 -0.097 0.000 2.950 47 T HA 0.800 5.150 4.350 0.000 0.000 0.288 47 T C -0.322 174.315 174.700 -0.105 0.000 1.035 47 T CA -0.726 61.326 62.100 -0.079 0.000 1.028 47 T CB 1.814 70.645 68.868 -0.060 0.000 1.109 47 T HN 0.598 nan 8.240 nan 0.000 0.514 48 I N 0.848 121.373 120.570 -0.075 0.000 2.509 48 I HA 0.673 4.843 4.170 0.000 0.000 0.293 48 I C 0.682 176.766 176.117 -0.056 0.000 1.020 48 I CA -0.836 60.420 61.300 -0.073 0.000 1.088 48 I CB 2.006 39.973 38.000 -0.054 0.000 1.267 48 I HN 0.984 nan 8.210 nan 0.000 0.430 49 G N 3.092 111.858 108.800 -0.056 0.000 3.251 49 G HA2 0.329 4.289 3.960 0.000 0.000 0.248 49 G HA3 0.329 4.289 3.960 0.000 0.000 0.248 49 G C 0.201 175.081 174.900 -0.033 0.000 1.320 49 G CA -0.190 44.886 45.100 -0.040 0.000 0.982 49 G HN 0.490 nan 8.290 nan 0.000 0.575 50 E N -0.219 119.966 120.200 -0.025 0.000 2.418 50 E HA 0.007 4.357 4.350 0.000 0.000 0.197 50 E C 1.861 178.451 176.600 -0.018 0.000 1.026 50 E CA 0.816 57.205 56.400 -0.019 0.000 0.862 50 E CB 0.222 29.913 29.700 -0.014 0.000 0.799 50 E HN 0.404 nan 8.360 nan 0.000 0.518 51 A N 0.062 122.869 122.820 -0.022 0.000 2.465 51 A HA 0.540 4.860 4.320 0.000 0.000 0.255 51 A C 1.114 178.683 177.584 -0.024 0.000 1.274 51 A CA 0.614 52.640 52.037 -0.018 0.000 0.920 51 A CB 0.121 19.113 19.000 -0.014 0.000 1.033 51 A HN 0.230 nan 8.150 nan 0.000 0.516 52 G N -0.967 107.812 108.800 -0.035 0.000 2.516 52 G HA2 -0.105 3.855 3.960 0.000 0.000 0.220 52 G HA3 -0.105 3.855 3.960 0.000 0.000 0.220 52 G C -0.104 174.742 174.900 -0.090 0.000 1.165 52 G CA -0.392 44.680 45.100 -0.047 0.000 1.013 52 G HN 0.843 nan 8.290 nan 0.000 0.590 53 V N 2.105 121.933 119.914 -0.143 0.000 2.557 53 V HA 0.243 4.363 4.120 0.000 0.000 0.301 53 V C 1.735 177.692 176.094 -0.228 0.000 1.026 53 V CA 1.974 64.100 62.300 -0.290 0.000 1.137 53 V CB 1.094 32.533 31.823 -0.641 0.000 0.917 53 V HN 0.931 nan 8.190 nan 0.000 0.484 54 K N 3.635 123.915 120.400 -0.199 0.000 2.121 54 K HA 0.137 4.457 4.320 0.000 0.000 0.203 54 K C 0.746 177.266 176.600 -0.133 0.000 1.041 54 K CA 0.680 56.891 56.287 -0.126 0.000 0.969 54 K CB 0.348 32.795 32.500 -0.087 0.000 0.799 54 K HN 0.793 nan 8.250 nan 0.000 0.456 55 E N -0.310 119.786 120.200 -0.173 0.000 2.278 55 E HA 0.166 4.516 4.350 0.000 0.000 0.272 55 E C -1.573 174.926 176.600 -0.168 0.000 0.890 55 E CA -0.738 55.595 56.400 -0.111 0.000 0.770 55 E CB 0.834 30.507 29.700 -0.045 0.000 1.212 55 E HN 0.059 nan 8.360 nan 0.000 0.415 56 Y N 2.126 122.422 120.300 -0.007 0.000 2.346 56 Y HA 0.221 4.772 4.550 0.000 0.000 0.330 56 Y C 0.278 176.172 175.900 -0.010 0.000 1.178 56 Y CA 0.072 58.168 58.100 -0.007 0.000 1.331 56 Y CB 1.120 39.575 38.460 -0.007 0.000 1.253 56 Y HN 0.375 nan 8.280 nan 0.000 0.529 57 Q N 2.165 122.050 119.800 0.141 0.000 2.290 57 Q HA 0.536 4.876 4.340 0.000 0.000 0.269 57 Q C -1.607 174.434 176.000 0.068 0.000 1.016 57 Q CA -0.728 55.121 55.803 0.075 0.000 0.754 57 Q CB 2.490 31.251 28.738 0.039 0.000 1.247 57 Q HN 0.403 nan 8.270 nan 0.000 0.451 58 V N 3.006 122.946 119.914 0.044 0.000 2.384 58 V HA 0.360 4.480 4.120 0.000 0.000 0.287 58 V C -0.174 175.931 176.094 0.018 0.000 1.020 58 V CA -0.789 61.529 62.300 0.030 0.000 0.850 58 V CB 1.695 33.521 31.823 0.006 0.000 0.987 58 V HN 0.525 nan 8.190 nan 0.000 0.436 59 V N 6.624 126.556 119.914 0.030 0.000 2.432 59 V HA 0.471 4.591 4.120 0.000 0.000 0.275 59 V C -0.258 175.862 176.094 0.043 0.000 1.043 59 V CA -0.326 61.993 62.300 0.030 0.000 0.925 59 V CB 1.315 33.158 31.823 0.033 0.000 0.985 59 V HN 0.607 nan 8.190 nan 0.000 0.466 60 L N 4.747 125.993 121.223 0.039 0.000 2.436 60 L HA 0.539 4.879 4.340 0.000 0.000 0.268 60 L C -0.239 176.674 176.870 0.071 0.000 0.974 60 L CA -0.084 54.794 54.840 0.063 0.000 0.826 60 L CB 2.270 44.329 42.059 -0.001 0.000 1.291 60 L HN 0.650 nan 8.230 nan 0.000 0.406 61 E N 2.651 122.915 120.200 0.107 0.000 2.249 61 E HA 0.565 4.915 4.350 0.000 0.000 0.280 61 E C -1.281 175.367 176.600 0.080 0.000 1.016 61 E CA -0.578 55.874 56.400 0.086 0.000 0.830 61 E CB 2.093 31.847 29.700 0.091 0.000 1.081 61 E HN 0.288 nan 8.360 nan 0.000 0.395 62 V N 2.392 122.320 119.914 0.024 0.000 2.444 62 V HA 0.483 4.603 4.120 0.000 0.000 0.294 62 V C 0.195 176.218 176.094 -0.119 0.000 1.022 62 V CA -0.744 61.544 62.300 -0.020 0.000 0.850 62 V CB 1.855 33.697 31.823 0.030 0.000 0.992 62 V HN 0.766 nan 8.190 nan 0.000 0.426 63 G N 4.460 112.940 108.800 -0.534 0.000 2.372 63 G HA2 0.737 4.697 3.960 0.000 0.000 0.323 63 G HA3 0.737 4.697 3.960 0.000 0.000 0.323 63 G C -1.037 173.766 174.900 -0.163 0.000 1.152 63 G CA -0.400 44.279 45.100 -0.702 0.000 0.906 63 G HN 0.708 nan 8.290 nan 0.000 0.460 64 F N 0.527 120.465 119.950 -0.020 0.000 2.565 64 F HA 0.706 5.233 4.527 0.000 0.000 0.313 64 F C -0.163 175.737 175.800 0.166 0.000 1.091 64 F CA -1.698 56.368 58.000 0.111 0.000 0.915 64 F CB 1.789 40.816 39.000 0.046 0.000 1.208 64 F HN 0.436 nan 8.300 nan 0.000 0.453 65 R N 3.745 124.359 120.500 0.190 0.000 2.347 65 R HA 0.445 4.785 4.340 0.000 0.000 0.304 65 R C -0.896 175.363 176.300 -0.068 0.000 1.072 65 R CA -0.512 55.428 56.100 -0.266 0.000 0.980 65 R CB 0.611 30.715 30.300 -0.325 0.000 0.986 65 R HN 0.889 nan 8.270 nan 0.000 0.448 66 L N 4.427 125.527 121.223 -0.206 0.000 2.367 66 L HA 0.133 4.473 4.340 0.000 0.000 0.275 66 L C 0.473 177.305 176.870 -0.063 0.000 1.129 66 L CA 0.084 54.888 54.840 -0.060 0.000 0.839 66 L CB 0.907 42.903 42.059 -0.106 0.000 1.133 66 L HN 0.571 nan 8.230 nan 0.000 0.453 67 E N 2.316 122.534 120.200 0.030 0.000 2.392 67 E HA -0.018 4.332 4.350 0.000 0.000 0.264 67 E C 0.286 176.869 176.600 -0.029 0.000 1.024 67 E CA -0.027 56.363 56.400 -0.017 0.000 0.903 67 E CB 0.979 30.723 29.700 0.074 0.000 0.963 67 E HN 0.553 nan 8.360 nan 0.000 0.432 68 E N 0.653 120.822 120.200 -0.052 0.000 2.340 68 E HA -0.025 4.325 4.350 0.000 0.000 0.194 68 E C 0.590 177.180 176.600 -0.018 0.000 0.996 68 E CA 0.616 56.993 56.400 -0.038 0.000 0.869 68 E CB 0.502 30.173 29.700 -0.049 0.000 0.835 68 E HN 0.583 nan 8.360 nan 0.000 0.493 69 T N 0.000 114.547 114.554 -0.011 0.000 0.000 69 T HA 0.000 4.350 4.350 0.000 0.000 0.000 69 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 69 T CB 0.000 68.865 68.868 -0.004 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000