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 2v21_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV 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 0.000 174.872 174.900 -0.046 0.000 0.946 2 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 3 K N 1.000 121.368 120.400 -0.054 0.000 2.270 3 K HA 0.591 4.911 4.320 0.000 0.000 0.276 3 K C -0.835 175.678 176.600 -0.146 0.000 1.023 3 K CA -0.105 56.094 56.287 -0.145 0.000 0.955 3 K CB 2.432 34.829 32.500 -0.171 0.000 0.975 3 K HN 0.032 nan 8.250 nan 0.000 0.471 4 V N 3.715 123.479 119.914 -0.251 0.000 2.588 4 V HA 0.339 4.459 4.120 0.000 0.000 0.304 4 V C -1.124 174.781 176.094 -0.315 0.000 1.042 4 V CA -0.978 61.230 62.300 -0.154 0.000 0.877 4 V CB 0.910 32.686 31.823 -0.078 0.000 0.996 4 V HN 0.577 nan 8.190 nan 0.000 0.425 5 Y N 2.185 122.475 120.300 -0.016 0.000 2.528 5 Y HA 0.683 5.233 4.550 0.000 0.000 0.335 5 Y C 0.167 175.953 175.900 -0.189 0.000 1.093 5 Y CA -0.900 57.165 58.100 -0.059 0.000 1.134 5 Y CB 1.716 40.270 38.460 0.157 0.000 1.253 5 Y HN 0.504 nan 8.280 nan 0.000 0.478 6 K N 1.443 121.627 120.400 -0.360 0.000 2.318 6 K HA 0.545 4.865 4.320 0.000 0.000 0.249 6 K C -1.560 174.723 176.600 -0.529 0.000 0.942 6 K CA -0.860 55.137 56.287 -0.484 0.000 0.808 6 K CB 1.250 33.349 32.500 -0.668 0.000 1.189 6 K HN 0.640 nan 8.250 nan 0.000 0.428 7 K N 2.138 122.412 120.400 -0.210 0.000 2.292 7 K HA 0.430 4.750 4.320 0.000 0.000 0.257 7 K C -1.325 175.284 176.600 0.015 0.000 0.940 7 K CA -0.870 55.348 56.287 -0.116 0.000 0.811 7 K CB 2.261 34.733 32.500 -0.047 0.000 1.120 7 K HN 0.208 nan 8.250 nan 0.000 0.428 8 V N 2.218 122.188 119.914 0.093 0.000 2.628 8 V HA 0.245 4.365 4.120 0.000 0.000 0.306 8 V C -0.616 175.506 176.094 0.047 0.000 1.045 8 V CA -0.743 61.621 62.300 0.108 0.000 0.905 8 V CB 1.860 33.792 31.823 0.182 0.000 0.997 8 V HN 0.742 nan 8.190 nan 0.000 0.436 9 E N 4.168 124.390 120.200 0.035 0.000 2.134 9 E HA 0.613 4.963 4.350 0.000 0.000 0.278 9 E C -1.478 175.129 176.600 0.013 0.000 0.959 9 E CA -0.365 56.049 56.400 0.023 0.000 0.783 9 E CB 1.062 30.777 29.700 0.025 0.000 1.095 9 E HN 0.523 nan 8.360 nan 0.000 0.399 10 L N 3.197 124.422 121.223 0.003 0.000 2.323 10 L HA 0.593 4.933 4.340 0.000 0.000 0.265 10 L C -0.878 175.987 176.870 -0.008 0.000 1.012 10 L CA -1.321 53.514 54.840 -0.009 0.000 0.820 10 L CB 2.193 44.236 42.059 -0.027 0.000 1.334 10 L HN 0.306 nan 8.230 nan 0.000 0.427 11 V N 0.744 120.652 119.914 -0.011 0.000 2.349 11 V HA 0.490 4.610 4.120 0.000 0.000 0.284 11 V C 0.408 176.493 176.094 -0.016 0.000 1.014 11 V CA -0.591 61.704 62.300 -0.007 0.000 0.826 11 V CB 1.219 33.043 31.823 0.001 0.000 1.009 11 V HN 0.855 nan 8.190 nan 0.000 0.431 12 G N 2.910 111.695 108.800 -0.025 0.000 2.395 12 G HA2 0.615 4.575 3.960 0.000 0.000 0.283 12 G HA3 0.615 4.575 3.960 0.000 0.000 0.283 12 G C 0.022 174.919 174.900 -0.006 0.000 1.178 12 G CA -0.049 45.033 45.100 -0.031 0.000 0.837 12 G HN 0.767 nan 8.290 nan 0.000 0.518 13 T N -1.729 112.826 114.554 0.000 0.000 2.907 13 T HA 0.770 5.120 4.350 0.000 0.000 0.292 13 T C -0.424 174.296 174.700 0.032 0.000 1.043 13 T CA -0.812 61.303 62.100 0.026 0.000 1.003 13 T CB 2.118 70.997 68.868 0.017 0.000 1.084 13 T HN 1.087 nan 8.240 nan 0.000 0.483 14 S N 0.094 115.839 115.700 0.075 0.000 2.558 14 S HA 0.298 4.768 4.470 0.000 0.000 0.277 14 S C -0.043 174.649 174.600 0.154 0.000 1.143 14 S CA -0.665 57.584 58.200 0.081 0.000 0.865 14 S CB 1.634 64.866 63.200 0.052 0.000 1.102 14 S HN 0.817 nan 8.310 nan 0.000 0.454 15 E N 1.575 121.841 120.200 0.111 0.000 2.481 15 E HA 0.018 4.368 4.350 0.000 0.000 0.195 15 E C 0.932 177.648 176.600 0.194 0.000 1.047 15 E CA 0.427 56.900 56.400 0.122 0.000 0.867 15 E CB 0.271 30.003 29.700 0.053 0.000 0.858 15 E HN 0.676 nan 8.360 nan 0.000 0.513 16 E N 0.375 120.666 120.200 0.153 0.000 2.057 16 E HA 0.132 4.482 4.350 0.000 0.000 0.190 16 E C 1.028 177.641 176.600 0.021 0.000 0.969 16 E CA 0.567 57.019 56.400 0.087 0.000 0.812 16 E CB 0.461 30.173 29.700 0.020 0.000 0.777 16 E HN 0.146 nan 8.360 nan 0.000 0.455 17 G N -0.722 107.995 108.800 -0.138 0.000 2.325 17 G HA2 0.166 4.126 3.960 0.000 0.000 0.295 17 G HA3 0.166 4.126 3.960 0.000 0.000 0.295 17 G C -0.131 174.458 174.900 -0.518 0.000 1.274 17 G CA -0.802 43.929 45.100 -0.615 0.000 0.857 17 G HN 0.009 nan 8.290 nan 0.000 0.499 18 L N -0.254 120.666 121.223 -0.504 0.000 2.072 18 L HA 0.081 4.421 4.340 0.000 0.000 0.205 18 L C 2.788 179.568 176.870 -0.150 0.000 1.079 18 L CA 1.426 56.105 54.840 -0.268 0.000 0.752 18 L CB -0.346 41.595 42.059 -0.198 0.000 0.906 18 L HN 0.613 nan 8.230 nan 0.000 0.436 19 E N 0.612 120.731 120.200 -0.134 0.000 2.058 19 E HA -0.207 4.143 4.350 0.000 0.000 0.194 19 E C 2.276 178.816 176.600 -0.100 0.000 0.997 19 E CA 1.495 57.838 56.400 -0.095 0.000 0.801 19 E CB -0.319 29.340 29.700 -0.067 0.000 0.746 19 E HN 0.440 nan 8.360 nan 0.000 0.450 20 A N 0.889 123.652 122.820 -0.094 0.000 1.933 20 A HA -0.086 4.234 4.320 0.000 0.000 0.218 20 A C 2.354 179.898 177.584 -0.066 0.000 1.175 20 A CA 1.755 53.750 52.037 -0.070 0.000 0.628 20 A CB -0.814 18.156 19.000 -0.050 0.000 0.814 20 A HN 0.290 nan 8.150 nan 0.000 0.444 21 A N 0.063 122.844 122.820 -0.064 0.000 1.902 21 A HA -0.107 4.213 4.320 0.000 0.000 0.217 21 A C 2.121 179.652 177.584 -0.087 0.000 1.181 21 A CA 1.576 53.586 52.037 -0.044 0.000 0.623 21 A CB -0.613 18.383 19.000 -0.007 0.000 0.818 21 A HN 0.499 nan 8.150 nan 0.000 0.443 22 I N -0.501 119.989 120.570 -0.133 0.000 2.179 22 I HA -0.290 3.880 4.170 0.000 0.000 0.242 22 I C 2.749 178.726 176.117 -0.233 0.000 1.088 22 I CA 1.334 62.494 61.300 -0.234 0.000 1.357 22 I CB -0.383 37.415 38.000 -0.337 0.000 1.051 22 I HN 0.369 nan 8.210 nan 0.000 0.409 23 Q N 0.551 120.248 119.800 -0.173 0.000 2.124 23 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 23 Q C 2.461 178.399 176.000 -0.104 0.000 0.977 23 Q CA 1.776 57.498 55.803 -0.134 0.000 0.850 23 Q CB -0.393 28.290 28.738 -0.091 0.000 0.901 23 Q HN 0.595 nan 8.270 nan 0.000 0.429 24 A N 1.263 124.032 122.820 -0.086 0.000 1.902 24 A HA -0.114 4.206 4.320 0.000 0.000 0.217 24 A C 2.374 179.913 177.584 -0.074 0.000 1.181 24 A CA 1.884 53.882 52.037 -0.065 0.000 0.623 24 A CB -0.679 18.293 19.000 -0.046 0.000 0.818 24 A HN 0.380 nan 8.150 nan 0.000 0.443 25 A N -0.209 122.555 122.820 -0.093 0.000 1.877 25 A HA -0.064 4.256 4.320 0.000 0.000 0.216 25 A C 2.178 179.699 177.584 -0.105 0.000 1.186 25 A CA 1.566 53.546 52.037 -0.095 0.000 0.620 25 A CB -0.623 18.312 19.000 -0.109 0.000 0.822 25 A HN 0.479 nan 8.150 nan 0.000 0.443 26 L N -0.975 120.168 121.223 -0.133 0.000 2.093 26 L HA -0.157 4.183 4.340 0.000 0.000 0.208 26 L C 3.107 179.925 176.870 -0.087 0.000 1.085 26 L CA 0.945 55.715 54.840 -0.118 0.000 0.755 26 L CB -0.679 41.296 42.059 -0.140 0.000 0.904 26 L HN 0.456 nan 8.230 nan 0.000 0.435 27 A N 0.473 123.246 122.820 -0.079 0.000 1.877 27 A HA -0.264 4.056 4.320 0.000 0.000 0.216 27 A C 2.370 179.915 177.584 -0.064 0.000 1.186 27 A CA 1.976 53.975 52.037 -0.062 0.000 0.620 27 A CB -0.481 18.487 19.000 -0.053 0.000 0.822 27 A HN 0.288 nan 8.150 nan 0.000 0.443 28 R N 0.216 120.676 120.500 -0.066 0.000 2.092 28 R HA 0.042 4.382 4.340 0.000 0.000 0.231 28 R C 2.107 178.359 176.300 -0.081 0.000 1.119 28 R CA 1.845 57.906 56.100 -0.065 0.000 0.970 28 R CB -1.011 29.254 30.300 -0.057 0.000 0.864 28 R HN 0.380 nan 8.270 nan 0.000 0.440 29 A N 1.467 124.231 122.820 -0.093 0.000 1.908 29 A HA -0.216 4.104 4.320 0.000 0.000 0.218 29 A C 2.079 179.577 177.584 -0.143 0.000 1.181 29 A CA 1.876 53.839 52.037 -0.123 0.000 0.627 29 A CB -0.610 18.317 19.000 -0.122 0.000 0.818 29 A HN 0.570 nan 8.150 nan 0.000 0.445 30 R N -0.337 120.096 120.500 -0.113 0.000 2.307 30 R HA 0.068 4.408 4.340 0.000 0.000 0.199 30 R C 1.531 177.769 176.300 -0.104 0.000 1.000 30 R CA 1.208 57.241 56.100 -0.111 0.000 1.023 30 R CB -0.240 30.014 30.300 -0.077 0.000 0.908 30 R HN 0.416 nan 8.270 nan 0.000 0.473 31 K N 0.047 120.391 120.400 -0.093 0.000 2.155 31 K HA -0.017 4.304 4.320 0.000 0.000 0.203 31 K C 1.235 177.779 176.600 -0.093 0.000 1.052 31 K CA 1.637 57.876 56.287 -0.080 0.000 0.948 31 K CB 0.141 32.602 32.500 -0.065 0.000 0.728 31 K HN 0.118 nan 8.250 nan 0.000 0.448 32 T N 0.219 114.703 114.554 -0.117 0.000 2.999 32 T HA 0.231 4.582 4.350 0.000 0.000 0.247 32 T C 0.307 174.896 174.700 -0.184 0.000 1.012 32 T CA -0.102 61.922 62.100 -0.126 0.000 1.048 32 T CB 0.430 69.233 68.868 -0.108 0.000 1.020 32 T HN -0.082 nan 8.240 nan 0.000 0.478 33 L N 2.088 123.153 121.223 -0.264 0.000 2.343 33 L HA 0.592 4.932 4.340 0.000 0.000 0.275 33 L C 0.103 176.775 176.870 -0.330 0.000 1.056 33 L CA -0.850 53.732 54.840 -0.430 0.000 0.804 33 L CB 1.389 43.001 42.059 -0.746 0.000 1.203 33 L HN -0.070 nan 8.230 nan 0.000 0.440 34 R N 0.813 121.128 120.500 -0.309 0.000 2.778 34 R HA 0.444 4.784 4.340 0.000 0.000 0.277 34 R C -0.707 175.508 176.300 -0.141 0.000 0.977 34 R CA -0.980 54.938 56.100 -0.303 0.000 0.950 34 R CB 1.246 31.296 30.300 -0.418 0.000 1.165 34 R HN 0.658 nan 8.270 nan 0.000 0.474 35 H N 0.213 119.326 119.070 0.073 0.000 2.826 35 H HA -0.150 4.406 4.556 0.000 0.000 0.306 35 H C -0.550 174.915 175.328 0.227 0.000 1.235 35 H CA 0.261 56.399 56.048 0.150 0.000 1.150 35 H CB -1.735 28.130 29.762 0.172 0.000 1.409 35 H HN 0.440 nan 8.280 nan 0.000 0.420 36 L N 1.099 122.443 121.223 0.201 0.000 2.462 36 L HA 0.010 4.350 4.340 0.000 0.000 0.272 36 L C 1.343 178.359 176.870 0.242 0.000 1.166 36 L CA 0.527 55.484 54.840 0.195 0.000 0.880 36 L CB 0.485 42.584 42.059 0.066 0.000 1.142 36 L HN 0.192 nan 8.230 nan 0.000 0.473 37 D N 1.869 122.447 120.400 0.296 0.000 2.929 37 D HA 0.095 4.735 4.640 0.000 0.000 0.291 37 D C -0.208 176.336 176.300 0.406 0.000 1.086 37 D CA 0.576 54.805 54.000 0.381 0.000 0.971 37 D CB 0.607 41.748 40.800 0.568 0.000 1.275 37 D HN 0.553 nan 8.370 nan 0.000 0.469 38 W N 1.021 122.387 121.300 0.110 0.000 3.042 38 W HA 0.577 5.237 4.660 0.000 0.000 0.342 38 W C -1.755 174.851 176.519 0.145 0.000 1.240 38 W CA -1.312 56.057 57.345 0.039 0.000 1.166 38 W CB 0.432 29.839 29.460 -0.088 0.000 1.469 38 W HN -0.158 nan 8.180 nan 0.000 0.579 39 F N -0.095 119.876 119.950 0.034 0.000 2.613 39 F HA 0.821 5.348 4.527 0.000 0.000 0.314 39 F C -1.092 174.780 175.800 0.121 0.000 1.075 39 F CA -1.643 56.309 58.000 -0.080 0.000 0.945 39 F CB 2.101 41.076 39.000 -0.041 0.000 1.310 39 F HN 0.479 nan 8.300 nan 0.000 0.467 40 E N 1.689 122.039 120.200 0.250 0.000 2.260 40 E HA 0.441 4.791 4.350 0.000 0.000 0.266 40 E C -1.526 175.212 176.600 0.229 0.000 0.887 40 E CA -1.088 55.432 56.400 0.200 0.000 0.777 40 E CB 2.817 32.630 29.700 0.189 0.000 1.205 40 E HN 0.530 nan 8.360 nan 0.000 0.414 41 V N 4.537 124.590 119.914 0.232 0.000 2.470 41 V HA 0.015 4.135 4.120 0.000 0.000 0.276 41 V C 1.023 177.182 176.094 0.108 0.000 1.040 41 V CA 0.103 62.506 62.300 0.172 0.000 1.008 41 V CB 0.762 32.686 31.823 0.168 0.000 0.990 41 V HN 0.636 nan 8.190 nan 0.000 0.477 42 K N 3.148 123.600 120.400 0.086 0.000 2.276 42 K HA 0.264 4.584 4.320 0.000 0.000 0.198 42 K C 0.542 177.175 176.600 0.053 0.000 1.052 42 K CA 0.423 56.748 56.287 0.064 0.000 0.984 42 K CB 0.798 33.332 32.500 0.056 0.000 0.836 42 K HN 0.796 nan 8.250 nan 0.000 0.490 43 E N -0.113 120.119 120.200 0.053 0.000 2.378 43 E HA 0.340 4.690 4.350 0.000 0.000 0.283 43 E C -1.636 174.994 176.600 0.050 0.000 0.979 43 E CA -0.352 56.076 56.400 0.046 0.000 0.795 43 E CB 1.622 31.345 29.700 0.038 0.000 1.221 43 E HN -0.084 nan 8.360 nan 0.000 0.428 44 I N 4.784 125.385 120.570 0.052 0.000 2.439 44 I HA 0.519 4.689 4.170 0.000 0.000 0.285 44 I C -0.064 176.090 176.117 0.063 0.000 1.021 44 I CA -0.497 60.842 61.300 0.065 0.000 1.091 44 I CB 1.220 39.264 38.000 0.073 0.000 1.242 44 I HN 0.492 nan 8.210 nan 0.000 0.439 45 R N 4.431 124.969 120.500 0.063 0.000 2.962 45 R HA 0.984 5.324 4.340 0.000 0.000 0.256 45 R C -0.694 175.628 176.300 0.035 0.000 1.199 45 R CA -1.198 54.928 56.100 0.043 0.000 1.012 45 R CB 2.067 32.382 30.300 0.025 0.000 1.289 45 R HN 0.614 nan 8.270 nan 0.000 0.462 46 G N -0.277 108.518 108.800 -0.009 0.000 2.451 46 G HA2 0.386 4.346 3.960 0.000 0.000 0.292 46 G HA3 0.386 4.346 3.960 0.000 0.000 0.292 46 G C -1.293 173.564 174.900 -0.072 0.000 1.427 46 G CA -0.398 44.668 45.100 -0.057 0.000 0.792 46 G HN 0.778 nan 8.290 nan 0.000 0.498 47 T N -1.588 112.910 114.554 -0.094 0.000 2.943 47 T HA 0.774 5.125 4.350 0.000 0.000 0.284 47 T C -0.067 174.570 174.700 -0.105 0.000 1.015 47 T CA -0.637 61.416 62.100 -0.078 0.000 1.042 47 T CB 1.617 70.450 68.868 -0.060 0.000 1.055 47 T HN 0.522 nan 8.240 nan 0.000 0.500 48 I N 1.122 121.646 120.570 -0.076 0.000 2.433 48 I HA 0.638 4.808 4.170 0.000 0.000 0.292 48 I C 0.781 176.864 176.117 -0.057 0.000 1.001 48 I CA -0.837 60.419 61.300 -0.074 0.000 1.119 48 I CB 1.914 39.881 38.000 -0.056 0.000 1.289 48 I HN 0.959 nan 8.210 nan 0.000 0.438 49 G N 2.860 111.626 108.800 -0.057 0.000 3.175 49 G HA2 0.302 4.262 3.960 0.000 0.000 0.255 49 G HA3 0.302 4.262 3.960 0.000 0.000 0.255 49 G C 0.182 175.063 174.900 -0.032 0.000 1.352 49 G CA -0.106 44.969 45.100 -0.041 0.000 1.037 49 G HN 0.506 nan 8.290 nan 0.000 0.556 50 E N -0.522 119.663 120.200 -0.024 0.000 2.204 50 E HA 0.052 4.403 4.350 0.000 0.000 0.194 50 E C 2.061 178.651 176.600 -0.017 0.000 0.989 50 E CA 1.241 57.630 56.400 -0.018 0.000 0.824 50 E CB -0.010 29.681 29.700 -0.014 0.000 0.756 50 E HN 0.437 nan 8.360 nan 0.000 0.477 51 A N -0.911 121.897 122.820 -0.020 0.000 2.610 51 A HA 0.621 4.941 4.320 0.000 0.000 0.286 51 A C 0.965 178.535 177.584 -0.023 0.000 1.306 51 A CA 0.531 52.559 52.037 -0.016 0.000 0.942 51 A CB -0.477 18.517 19.000 -0.011 0.000 1.112 51 A HN 0.254 nan 8.150 nan 0.000 0.527 52 G N -0.945 107.835 108.800 -0.033 0.000 2.578 52 G HA2 -0.133 3.827 3.960 0.000 0.000 0.232 52 G HA3 -0.133 3.827 3.960 0.000 0.000 0.232 52 G C -0.031 174.817 174.900 -0.086 0.000 1.176 52 G CA -0.373 44.700 45.100 -0.046 0.000 0.968 52 G HN 0.875 nan 8.290 nan 0.000 0.583 53 V N 2.720 122.554 119.914 -0.133 0.000 2.509 53 V HA 0.194 4.314 4.120 0.000 0.000 0.297 53 V C 1.796 177.766 176.094 -0.208 0.000 1.014 53 V CA 1.862 64.002 62.300 -0.266 0.000 1.127 53 V CB 1.114 32.602 31.823 -0.558 0.000 0.925 53 V HN 0.873 nan 8.190 nan 0.000 0.480 54 K N 3.943 124.233 120.400 -0.183 0.000 2.063 54 K HA 0.122 4.442 4.320 0.000 0.000 0.204 54 K C 0.704 177.226 176.600 -0.129 0.000 1.039 54 K CA 0.685 56.901 56.287 -0.117 0.000 0.957 54 K CB 0.364 32.815 32.500 -0.083 0.000 0.764 54 K HN 0.763 nan 8.250 nan 0.000 0.447 55 E N -0.275 119.822 120.200 -0.171 0.000 2.263 55 E HA 0.180 4.530 4.350 0.000 0.000 0.268 55 E C -1.733 174.764 176.600 -0.171 0.000 0.884 55 E CA -0.664 55.670 56.400 -0.110 0.000 0.766 55 E CB 1.085 30.757 29.700 -0.047 0.000 1.196 55 E HN 0.068 nan 8.360 nan 0.000 0.416 56 Y N 2.092 122.387 120.300 -0.009 0.000 2.319 56 Y HA 0.209 4.759 4.550 0.000 0.000 0.328 56 Y C 0.241 176.135 175.900 -0.011 0.000 1.133 56 Y CA -0.030 58.065 58.100 -0.008 0.000 1.265 56 Y CB 1.164 39.619 38.460 -0.009 0.000 1.218 56 Y HN 0.336 nan 8.280 nan 0.000 0.508 57 Q N 2.551 122.433 119.800 0.136 0.000 2.309 57 Q HA 0.525 4.865 4.340 0.000 0.000 0.270 57 Q C -1.491 174.549 176.000 0.067 0.000 1.023 57 Q CA -0.772 55.074 55.803 0.072 0.000 0.758 57 Q CB 2.378 31.138 28.738 0.036 0.000 1.247 57 Q HN 0.414 nan 8.270 nan 0.000 0.455 58 V N 3.316 123.256 119.914 0.044 0.000 2.334 58 V HA 0.272 4.392 4.120 0.000 0.000 0.281 58 V C -0.080 176.024 176.094 0.017 0.000 1.016 58 V CA -0.775 61.543 62.300 0.030 0.000 0.832 58 V CB 1.470 33.297 31.823 0.006 0.000 0.999 58 V HN 0.531 nan 8.190 nan 0.000 0.439 59 V N 6.715 126.646 119.914 0.028 0.000 2.488 59 V HA 0.396 4.516 4.120 0.000 0.000 0.277 59 V C -0.138 175.979 176.094 0.037 0.000 1.046 59 V CA -0.147 62.169 62.300 0.026 0.000 0.986 59 V CB 1.215 33.056 31.823 0.030 0.000 0.989 59 V HN 0.599 nan 8.190 nan 0.000 0.475 60 L N 4.972 126.213 121.223 0.030 0.000 2.455 60 L HA 0.556 4.897 4.340 0.000 0.000 0.264 60 L C -0.384 176.510 176.870 0.042 0.000 0.968 60 L CA -0.195 54.674 54.840 0.048 0.000 0.827 60 L CB 2.320 44.378 42.059 -0.001 0.000 1.317 60 L HN 0.670 nan 8.230 nan 0.000 0.407 61 E N 2.799 123.036 120.200 0.062 0.000 2.197 61 E HA 0.563 4.913 4.350 0.000 0.000 0.281 61 E C -1.269 175.306 176.600 -0.041 0.000 0.995 61 E CA -0.590 55.821 56.400 0.017 0.000 0.808 61 E CB 2.032 31.750 29.700 0.030 0.000 1.093 61 E HN 0.352 nan 8.360 nan 0.000 0.394 62 V N 2.690 122.550 119.914 -0.090 0.000 2.409 62 V HA 0.487 4.607 4.120 0.000 0.000 0.291 62 V C 0.316 176.234 176.094 -0.294 0.000 1.020 62 V CA -0.712 61.496 62.300 -0.153 0.000 0.848 62 V CB 1.734 33.538 31.823 -0.033 0.000 0.990 62 V HN 0.759 nan 8.190 nan 0.000 0.430 63 G N 4.524 112.810 108.800 -0.857 0.000 2.343 63 G HA2 0.756 4.716 3.960 0.000 0.000 0.319 63 G HA3 0.756 4.716 3.960 0.000 0.000 0.319 63 G C -1.070 173.585 174.900 -0.410 0.000 1.126 63 G CA -0.378 43.951 45.100 -1.285 0.000 0.889 63 G HN 0.722 nan 8.290 nan 0.000 0.457 64 F N 0.127 120.014 119.950 -0.106 0.000 2.613 64 F HA 0.704 5.231 4.527 0.000 0.000 0.310 64 F C -0.320 175.674 175.800 0.323 0.000 1.085 64 F CA -1.728 56.374 58.000 0.169 0.000 0.945 64 F CB 1.671 40.716 39.000 0.075 0.000 1.298 64 F HN 0.512 nan 8.300 nan 0.000 0.455 65 R N 2.902 123.652 120.500 0.416 0.000 2.442 65 R HA 0.482 4.822 4.340 0.000 0.000 0.291 65 R C -1.014 175.321 176.300 0.057 0.000 1.069 65 R CA -0.400 55.691 56.100 -0.015 0.000 1.022 65 R CB 0.530 30.751 30.300 -0.131 0.000 0.976 65 R HN 0.878 nan 8.270 nan 0.000 0.443 66 L N 3.799 124.951 121.223 -0.118 0.000 2.371 66 L HA 0.213 4.553 4.340 0.000 0.000 0.272 66 L C 0.460 177.310 176.870 -0.033 0.000 1.124 66 L CA -0.114 54.721 54.840 -0.009 0.000 0.816 66 L CB 1.318 43.340 42.059 -0.062 0.000 1.129 66 L HN 0.667 nan 8.230 nan 0.000 0.448 67 E N 1.174 121.401 120.200 0.045 0.000 2.314 67 E HA 0.100 4.450 4.350 0.000 0.000 0.262 67 E C -0.071 176.527 176.600 -0.004 0.000 1.093 67 E CA -0.508 55.901 56.400 0.014 0.000 0.908 67 E CB 0.568 30.320 29.700 0.086 0.000 1.091 67 E HN 0.616 nan 8.360 nan 0.000 0.425 68 E N -1.317 118.874 120.200 -0.015 0.000 2.238 68 E HA -0.332 4.018 4.350 0.000 0.000 0.219 68 E C -0.284 176.303 176.600 -0.022 0.000 1.275 68 E CA 0.884 57.276 56.400 -0.014 0.000 0.714 68 E CB -2.393 27.308 29.700 0.002 0.000 1.154 68 E HN 0.683 nan 8.360 nan 0.000 0.363 69 T N 0.000 114.530 114.554 -0.039 0.000 0.000 69 T HA 0.000 4.350 4.350 0.000 0.000 0.000 69 T CA 0.000 nan 62.100 nan 0.000 0.000 69 T CB 0.000 nan 68.868 nan 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000