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 2vxa_1_C DATA FIRST_RESID 3 DATA SEQUENCE DHVYKIVELT GSSPNGIEEA VNNAIARAGE TLRHLRWFEV VDTRGHIEGG DATA SEQUENCE RVNHWQVTVK VGFTLEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.305 176.300 0.009 0.000 2.045 3 D CA 0.000 53.960 54.000 -0.066 0.000 0.868 3 D CB 0.000 40.646 40.800 -0.257 0.000 0.688 4 H N -0.532 118.481 119.070 -0.095 0.000 2.730 4 H HA 0.667 5.222 4.556 -0.001 0.000 0.376 4 H C 0.006 175.169 175.328 -0.276 0.000 1.299 4 H CA -0.758 55.154 56.048 -0.227 0.000 1.447 4 H CB 0.396 29.940 29.762 -0.364 0.000 1.493 4 H HN 0.544 nan 8.280 nan 0.000 0.619 5 V N 1.105 120.865 119.914 -0.257 0.000 2.735 5 V HA 0.308 4.426 4.120 -0.003 0.000 0.310 5 V C -1.108 174.736 176.094 -0.416 0.000 1.061 5 V CA -0.824 61.348 62.300 -0.213 0.000 0.913 5 V CB 1.166 32.941 31.823 -0.080 0.000 1.005 5 V HN 0.683 nan 8.190 nan 0.000 0.428 6 Y N 1.938 122.216 120.300 -0.036 0.000 2.524 6 Y HA 0.664 5.216 4.550 0.003 0.000 0.344 6 Y C 0.054 175.805 175.900 -0.248 0.000 1.012 6 Y CA -0.960 57.069 58.100 -0.117 0.000 1.068 6 Y CB 1.793 40.292 38.460 0.066 0.000 1.249 6 Y HN 0.485 nan 8.280 nan 0.000 0.468 7 K N 2.316 122.447 120.400 -0.448 0.000 2.207 7 K HA 0.706 5.024 4.320 -0.003 0.000 0.255 7 K C -1.550 174.726 176.600 -0.541 0.000 0.941 7 K CA -0.475 55.490 56.287 -0.536 0.000 0.825 7 K CB 0.974 33.024 32.500 -0.750 0.000 1.119 7 K HN 0.716 nan 8.250 nan 0.000 0.430 8 I N 5.174 125.610 120.570 -0.223 0.000 2.382 8 I HA 0.227 4.395 4.170 -0.003 0.000 0.286 8 I C -0.414 175.700 176.117 -0.005 0.000 1.002 8 I CA -1.137 60.084 61.300 -0.132 0.000 1.135 8 I CB 1.631 39.590 38.000 -0.069 0.000 1.288 8 I HN 0.338 nan 8.210 nan 0.000 0.448 9 V N 2.036 122.003 119.914 0.089 0.000 2.630 9 V HA 0.558 4.677 4.120 -0.003 0.000 0.305 9 V C -0.323 175.800 176.094 0.049 0.000 1.046 9 V CA -0.689 61.672 62.300 0.102 0.000 0.934 9 V CB 1.875 33.799 31.823 0.167 0.000 1.003 9 V HN 0.791 nan 8.190 nan 0.000 0.451 10 E N 2.665 122.888 120.200 0.037 0.000 2.109 10 E HA 0.681 5.029 4.350 -0.003 0.000 0.278 10 E C -1.402 175.207 176.600 0.015 0.000 0.954 10 E CA -0.558 55.858 56.400 0.026 0.000 0.779 10 E CB 1.321 31.037 29.700 0.027 0.000 1.093 10 E HN 0.762 nan 8.360 nan 0.000 0.401 11 L N 2.622 123.848 121.223 0.006 0.000 2.354 11 L HA 0.514 4.853 4.340 -0.003 0.000 0.264 11 L C -0.171 176.696 176.870 -0.006 0.000 1.008 11 L CA -0.933 53.903 54.840 -0.008 0.000 0.819 11 L CB 2.300 44.342 42.059 -0.028 0.000 1.339 11 L HN 0.391 nan 8.230 nan 0.000 0.420 12 T N 0.466 115.014 114.554 -0.009 0.000 2.809 12 T HA 0.676 5.024 4.350 -0.003 0.000 0.284 12 T C -0.117 174.576 174.700 -0.011 0.000 0.992 12 T CA -0.427 61.672 62.100 -0.002 0.000 0.957 12 T CB 0.967 69.840 68.868 0.009 0.000 0.942 12 T HN 0.742 nan 8.240 nan 0.000 0.439 13 G N 2.436 111.230 108.800 -0.010 0.000 2.425 13 G HA2 0.545 4.503 3.960 -0.003 0.000 0.302 13 G HA3 0.545 4.503 3.960 -0.003 0.000 0.302 13 G C -0.720 174.195 174.900 0.025 0.000 1.159 13 G CA -0.521 44.573 45.100 -0.011 0.000 0.865 13 G HN 0.770 nan 8.290 nan 0.000 0.515 14 S N -0.796 114.922 115.700 0.029 0.000 2.513 14 S HA 0.777 5.245 4.470 -0.003 0.000 0.299 14 S C -0.529 174.137 174.600 0.110 0.000 1.087 14 S CA -0.486 57.758 58.200 0.073 0.000 1.012 14 S CB 1.688 64.896 63.200 0.013 0.000 1.044 14 S HN 1.082 nan 8.310 nan 0.000 0.485 15 S N 3.202 119.021 115.700 0.199 0.000 2.548 15 S HA 0.541 5.009 4.470 -0.003 0.000 0.278 15 S C -2.619 172.159 174.600 0.297 0.000 1.150 15 S CA -1.061 57.256 58.200 0.195 0.000 0.907 15 S CB 1.848 65.117 63.200 0.115 0.000 1.108 15 S HN 0.496 nan 8.310 nan 0.000 0.459 16 P HA 0.136 nan 4.420 nan 0.000 0.245 16 P C 0.383 177.836 177.300 0.255 0.000 1.212 16 P CA 0.474 63.692 63.100 0.196 0.000 0.774 16 P CB 0.045 31.790 31.700 0.074 0.000 0.999 17 N N -0.468 118.338 118.700 0.177 0.000 2.414 17 N HA 0.160 4.899 4.740 -0.003 0.000 0.177 17 N C 1.246 176.655 175.510 -0.169 0.000 1.062 17 N CA 1.138 54.217 53.050 0.048 0.000 0.890 17 N CB 0.930 39.417 38.487 -0.001 0.000 1.070 17 N HN 0.202 nan 8.380 nan 0.000 0.454 18 G N -0.069 108.514 108.800 -0.361 0.000 2.352 18 G HA2 0.075 4.033 3.960 -0.003 0.000 0.283 18 G HA3 0.075 4.033 3.960 -0.003 0.000 0.283 18 G C 0.291 174.874 174.900 -0.529 0.000 1.308 18 G CA -0.593 43.936 45.100 -0.952 0.000 0.892 18 G HN -0.026 nan 8.290 nan 0.000 0.504 19 I N 0.340 120.593 120.570 -0.529 0.000 2.193 19 I HA -0.020 4.149 4.170 -0.003 0.000 0.240 19 I C 2.636 178.680 176.117 -0.122 0.000 1.084 19 I CA 1.671 62.840 61.300 -0.218 0.000 1.365 19 I CB -0.197 37.697 38.000 -0.175 0.000 1.064 19 I HN 0.615 nan 8.210 nan 0.000 0.410 20 E N 0.789 120.909 120.200 -0.133 0.000 2.110 20 E HA -0.217 4.132 4.350 -0.003 0.000 0.193 20 E C 2.015 178.563 176.600 -0.087 0.000 0.988 20 E CA 1.076 57.424 56.400 -0.087 0.000 0.804 20 E CB -0.108 29.550 29.700 -0.070 0.000 0.745 20 E HN 0.424 nan 8.360 nan 0.000 0.458 21 E N 0.531 120.677 120.200 -0.090 0.000 2.072 21 E HA -0.090 4.258 4.350 -0.003 0.000 0.191 21 E C 1.942 178.515 176.600 -0.044 0.000 0.985 21 E CA 1.187 57.551 56.400 -0.061 0.000 0.801 21 E CB -0.391 29.279 29.700 -0.050 0.000 0.750 21 E HN 0.294 nan 8.360 nan 0.000 0.452 22 A N 0.877 123.681 122.820 -0.028 0.000 1.902 22 A HA -0.150 4.169 4.320 -0.003 0.000 0.217 22 A C 2.460 180.017 177.584 -0.045 0.000 1.181 22 A CA 1.708 53.748 52.037 0.006 0.000 0.623 22 A CB -0.921 18.124 19.000 0.075 0.000 0.818 22 A HN 0.245 nan 8.150 nan 0.000 0.443 23 V N 0.067 119.927 119.914 -0.090 0.000 2.453 23 V HA -0.241 3.877 4.120 -0.003 0.000 0.247 23 V C 1.752 177.717 176.094 -0.215 0.000 1.048 23 V CA 2.622 64.812 62.300 -0.184 0.000 1.049 23 V CB -1.115 30.537 31.823 -0.285 0.000 0.672 23 V HN 0.630 nan 8.190 nan 0.000 0.457 24 N N 1.101 119.703 118.700 -0.163 0.000 2.104 24 N HA -0.211 4.527 4.740 -0.003 0.000 0.190 24 N C 1.704 177.152 175.510 -0.103 0.000 1.024 24 N CA 2.135 55.106 53.050 -0.132 0.000 0.853 24 N CB -0.395 38.039 38.487 -0.088 0.000 1.008 24 N HN 0.701 nan 8.380 nan 0.000 0.424 25 N N 0.229 118.883 118.700 -0.077 0.000 2.149 25 N HA -0.149 4.589 4.740 -0.003 0.000 0.188 25 N C 1.753 177.219 175.510 -0.073 0.000 1.019 25 N CA 0.889 53.904 53.050 -0.059 0.000 0.857 25 N CB -0.096 38.371 38.487 -0.033 0.000 0.997 25 N HN 0.255 nan 8.380 nan 0.000 0.426 26 A N 1.067 123.832 122.820 -0.091 0.000 1.898 26 A HA -0.061 4.257 4.320 -0.003 0.000 0.216 26 A C 2.110 179.626 177.584 -0.113 0.000 1.181 26 A CA 0.981 52.961 52.037 -0.095 0.000 0.620 26 A CB -0.458 18.481 19.000 -0.101 0.000 0.819 26 A HN 0.174 nan 8.150 nan 0.000 0.442 27 I N -0.443 120.040 120.570 -0.146 0.000 2.353 27 I HA -0.185 3.983 4.170 -0.003 0.000 0.248 27 I C 2.921 178.975 176.117 -0.105 0.000 1.119 27 I CA 0.784 61.999 61.300 -0.142 0.000 1.417 27 I CB -0.218 37.667 38.000 -0.191 0.000 1.078 27 I HN 0.343 nan 8.210 nan 0.000 0.421 28 A N 0.730 123.495 122.820 -0.091 0.000 1.865 28 A HA -0.232 4.087 4.320 -0.003 0.000 0.217 28 A C 2.419 179.958 177.584 -0.076 0.000 1.191 28 A CA 1.527 53.521 52.037 -0.073 0.000 0.623 28 A CB -0.564 18.401 19.000 -0.059 0.000 0.826 28 A HN 0.234 nan 8.150 nan 0.000 0.444 29 R N -0.705 119.749 120.500 -0.076 0.000 2.120 29 R HA -0.090 4.248 4.340 -0.003 0.000 0.234 29 R C 2.363 178.605 176.300 -0.096 0.000 1.123 29 R CA 1.273 57.327 56.100 -0.076 0.000 0.975 29 R CB -0.586 29.675 30.300 -0.065 0.000 0.866 29 R HN 0.552 nan 8.270 nan 0.000 0.446 30 A N -0.055 122.697 122.820 -0.113 0.000 1.929 30 A HA -0.020 4.298 4.320 -0.003 0.000 0.216 30 A C 2.309 179.787 177.584 -0.177 0.000 1.176 30 A CA 1.517 53.461 52.037 -0.154 0.000 0.628 30 A CB -0.744 18.161 19.000 -0.157 0.000 0.816 30 A HN 0.423 nan 8.150 nan 0.000 0.444 31 G N -0.312 108.407 108.800 -0.136 0.000 2.432 31 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.219 31 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.219 31 G C 1.361 176.192 174.900 -0.116 0.000 1.135 31 G CA 0.972 45.998 45.100 -0.123 0.000 0.767 31 G HN 0.660 nan 8.290 nan 0.000 0.550 32 E N -0.652 119.488 120.200 -0.101 0.000 2.077 32 E HA -0.113 4.235 4.350 -0.003 0.000 0.193 32 E C 2.495 179.035 176.600 -0.099 0.000 0.989 32 E CA 1.488 57.837 56.400 -0.086 0.000 0.800 32 E CB -0.088 29.570 29.700 -0.071 0.000 0.746 32 E HN 0.430 nan 8.360 nan 0.000 0.452 33 T N -0.514 113.966 114.554 -0.123 0.000 3.034 33 T HA 0.078 4.426 4.350 -0.003 0.000 0.248 33 T C 0.432 175.027 174.700 -0.176 0.000 1.040 33 T CA -0.139 61.885 62.100 -0.126 0.000 1.107 33 T CB 0.251 69.052 68.868 -0.111 0.000 0.932 33 T HN -0.181 nan 8.240 nan 0.000 0.474 34 L N 2.538 123.603 121.223 -0.264 0.000 2.365 34 L HA 0.666 5.005 4.340 -0.003 0.000 0.267 34 L C 0.309 176.995 176.870 -0.307 0.000 1.033 34 L CA -0.762 53.840 54.840 -0.396 0.000 0.802 34 L CB 1.325 42.885 42.059 -0.832 0.000 1.267 34 L HN 0.385 nan 8.230 nan 0.000 0.457 35 R N -0.560 119.772 120.500 -0.281 0.000 2.725 35 R HA 0.485 4.823 4.340 -0.003 0.000 0.277 35 R C -1.000 175.216 176.300 -0.139 0.000 0.987 35 R CA -0.734 55.190 56.100 -0.293 0.000 0.901 35 R CB 1.073 31.144 30.300 -0.381 0.000 1.207 35 R HN 0.728 nan 8.270 nan 0.000 0.463 36 H N 0.434 119.550 119.070 0.077 0.000 2.882 36 H HA -0.105 4.449 4.556 -0.002 0.000 0.314 36 H C -0.547 174.909 175.328 0.213 0.000 1.270 36 H CA 0.381 56.519 56.048 0.150 0.000 1.165 36 H CB -1.508 28.362 29.762 0.180 0.000 1.436 36 H HN 0.440 nan 8.280 nan 0.000 0.431 37 L N 0.555 121.893 121.223 0.192 0.000 2.513 37 L HA 0.068 4.406 4.340 -0.003 0.000 0.272 37 L C 1.549 178.553 176.870 0.224 0.000 1.187 37 L CA 0.283 55.231 54.840 0.181 0.000 0.895 37 L CB 0.535 42.630 42.059 0.061 0.000 1.147 37 L HN 0.376 nan 8.230 nan 0.000 0.483 38 R N 2.850 123.506 120.500 0.259 0.000 2.144 38 R HA 0.182 4.520 4.340 -0.003 0.000 0.195 38 R C -0.248 176.287 176.300 0.392 0.000 1.077 38 R CA 0.517 56.824 56.100 0.344 0.000 1.120 38 R CB 0.460 31.056 30.300 0.494 0.000 1.060 38 R HN 0.782 nan 8.270 nan 0.000 0.520 39 W N 0.526 121.884 121.300 0.097 0.000 3.042 39 W HA 0.626 5.283 4.660 -0.006 0.000 0.342 39 W C -1.397 175.216 176.519 0.157 0.000 1.240 39 W CA -1.485 55.892 57.345 0.054 0.000 1.166 39 W CB 0.508 29.919 29.460 -0.081 0.000 1.469 39 W HN -0.079 nan 8.180 nan 0.000 0.579 40 F N 0.031 120.013 119.950 0.054 0.000 2.643 40 F HA 0.771 5.296 4.527 -0.004 0.000 0.314 40 F C -1.313 174.563 175.800 0.126 0.000 1.096 40 F CA -1.536 56.427 58.000 -0.062 0.000 0.953 40 F CB 2.268 41.244 39.000 -0.040 0.000 1.345 40 F HN 0.606 nan 8.300 nan 0.000 0.468 41 E N 1.761 122.085 120.200 0.208 0.000 2.275 41 E HA 0.514 4.862 4.350 -0.003 0.000 0.270 41 E C -1.800 174.958 176.600 0.264 0.000 0.882 41 E CA -1.007 55.480 56.400 0.145 0.000 0.758 41 E CB 2.681 32.465 29.700 0.140 0.000 1.195 41 E HN 0.707 nan 8.360 nan 0.000 0.419 42 V N 5.045 125.107 119.914 0.247 0.000 2.479 42 V HA -0.008 4.110 4.120 -0.003 0.000 0.281 42 V C 1.203 177.372 176.094 0.125 0.000 1.031 42 V CA 0.276 62.697 62.300 0.202 0.000 1.038 42 V CB 1.045 32.981 31.823 0.189 0.000 0.981 42 V HN 0.689 nan 8.190 nan 0.000 0.478 43 V N 2.799 122.776 119.914 0.105 0.000 3.354 43 V HA 0.303 4.421 4.120 -0.003 0.000 0.258 43 V C 0.290 176.426 176.094 0.069 0.000 1.159 43 V CA 1.375 63.722 62.300 0.078 0.000 1.125 43 V CB 0.147 32.010 31.823 0.066 0.000 0.774 43 V HN 0.999 nan 8.190 nan 0.000 0.464 44 D N -1.335 119.111 120.400 0.077 0.000 2.721 44 D HA 0.319 4.957 4.640 -0.003 0.000 0.221 44 D C -1.134 175.217 176.300 0.085 0.000 1.208 44 D CA -0.037 54.005 54.000 0.071 0.000 0.755 44 D CB 1.436 42.270 40.800 0.057 0.000 1.732 44 D HN 0.119 nan 8.370 nan 0.000 0.490 45 T N 3.601 118.212 114.554 0.095 0.000 2.812 45 T HA 0.773 5.122 4.350 -0.003 0.000 0.282 45 T C -0.245 174.523 174.700 0.112 0.000 0.990 45 T CA -0.665 61.513 62.100 0.129 0.000 0.960 45 T CB 1.195 70.163 68.868 0.168 0.000 0.948 45 T HN 0.327 nan 8.240 nan 0.000 0.438 46 R N 0.870 121.434 120.500 0.106 0.000 2.885 46 R HA 0.895 5.233 4.340 -0.003 0.000 0.260 46 R C -0.485 175.823 176.300 0.014 0.000 1.107 46 R CA -1.277 54.852 56.100 0.049 0.000 0.978 46 R CB 2.128 32.451 30.300 0.038 0.000 1.227 46 R HN 0.798 nan 8.270 nan 0.000 0.473 47 G N -0.668 108.103 108.800 -0.048 0.000 2.601 47 G HA2 0.208 4.166 3.960 -0.003 0.000 0.291 47 G HA3 0.208 4.166 3.960 -0.003 0.000 0.291 47 G C -2.109 172.762 174.900 -0.049 0.000 1.456 47 G CA -0.499 44.536 45.100 -0.107 0.000 0.804 47 G HN 0.472 nan 8.290 nan 0.000 0.499 48 H N 0.109 119.122 119.070 -0.094 0.000 2.463 48 H HA 0.612 5.166 4.556 -0.003 0.000 0.332 48 H C -0.626 174.636 175.328 -0.109 0.000 1.127 48 H CA -0.250 55.771 56.048 -0.044 0.000 1.238 48 H CB 1.464 31.279 29.762 0.090 0.000 1.478 48 H HN 0.290 nan 8.280 nan 0.000 0.499 49 I N 3.742 123.964 120.570 -0.581 0.000 2.378 49 I HA 0.151 4.319 4.170 -0.003 0.000 0.291 49 I C -0.398 175.512 176.117 -0.346 0.000 0.992 49 I CA -0.492 60.589 61.300 -0.365 0.000 1.154 49 I CB 1.881 39.718 38.000 -0.273 0.000 1.315 49 I HN 0.510 nan 8.210 nan 0.000 0.448 50 E N 4.069 124.187 120.200 -0.137 0.000 2.272 50 E HA 0.654 5.003 4.350 -0.003 0.000 0.269 50 E C 0.323 176.894 176.600 -0.048 0.000 0.877 50 E CA 0.251 56.628 56.400 -0.039 0.000 0.755 50 E CB 1.831 31.558 29.700 0.044 0.000 1.192 50 E HN 0.734 nan 8.360 nan 0.000 0.422 51 G N 3.094 111.875 108.800 -0.032 0.000 2.611 51 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.301 51 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.301 51 G C 0.605 175.475 174.900 -0.050 0.000 1.233 51 G CA 0.109 45.190 45.100 -0.033 0.000 0.993 51 G HN 1.119 nan 8.290 nan 0.000 0.553 52 G N 0.318 109.090 108.800 -0.046 0.000 4.222 52 G HA2 0.624 4.582 3.960 -0.003 0.000 0.301 52 G HA3 0.624 4.582 3.960 -0.003 0.000 0.301 52 G C 0.256 175.122 174.900 -0.057 0.000 1.171 52 G CA 0.623 45.691 45.100 -0.053 0.000 0.937 52 G HN 0.902 nan 8.290 nan 0.000 0.557 53 R N -1.011 119.447 120.500 -0.070 0.000 2.771 53 R HA 0.617 4.955 4.340 -0.003 0.000 0.274 53 R C -1.084 175.143 176.300 -0.123 0.000 0.987 53 R CA -0.966 55.089 56.100 -0.074 0.000 0.908 53 R CB 1.802 32.077 30.300 -0.041 0.000 1.213 53 R HN -0.125 nan 8.270 nan 0.000 0.468 54 V N 3.127 122.944 119.914 -0.161 0.000 2.485 54 V HA -0.034 4.085 4.120 -0.003 0.000 0.287 54 V C 0.720 176.685 176.094 -0.215 0.000 1.022 54 V CA -0.031 62.097 62.300 -0.287 0.000 1.067 54 V CB 0.287 31.779 31.823 -0.551 0.000 0.967 54 V HN 0.986 nan 8.190 nan 0.000 0.479 55 N N 3.660 122.232 118.700 -0.214 0.000 2.294 55 N HA 0.015 4.753 4.740 -0.003 0.000 0.186 55 N C 0.164 175.387 175.510 -0.477 0.000 1.107 55 N CA 0.096 52.974 53.050 -0.285 0.000 0.884 55 N CB 0.353 38.670 38.487 -0.283 0.000 1.030 55 N HN 0.782 nan 8.380 nan 0.000 0.482 56 H N -0.992 118.041 119.070 -0.061 0.000 2.840 56 H HA 0.322 4.876 4.556 -0.003 0.000 0.340 56 H C -1.431 173.825 175.328 -0.119 0.000 1.004 56 H CA -0.722 55.318 56.048 -0.013 0.000 1.288 56 H CB 0.697 30.470 29.762 0.017 0.000 1.607 56 H HN 0.039 nan 8.280 nan 0.000 0.522 57 W N 2.896 124.276 121.300 0.133 0.000 2.322 57 W HA 0.366 5.024 4.660 -0.003 0.000 0.307 57 W C -0.289 176.274 176.519 0.073 0.000 1.220 57 W CA -0.459 56.936 57.345 0.083 0.000 1.210 57 W CB 0.896 30.385 29.460 0.048 0.000 1.223 57 W HN 0.478 nan 8.180 nan 0.000 0.511 58 Q N 2.604 122.547 119.800 0.238 0.000 2.401 58 Q HA 0.412 4.750 4.340 -0.003 0.000 0.260 58 Q C -0.950 175.130 176.000 0.133 0.000 1.034 58 Q CA -0.639 55.250 55.803 0.143 0.000 0.737 58 Q CB 1.748 30.534 28.738 0.079 0.000 1.227 58 Q HN 0.210 nan 8.270 nan 0.000 0.488 59 V N 2.107 122.089 119.914 0.115 0.000 2.350 59 V HA 0.361 4.479 4.120 -0.003 0.000 0.276 59 V C 0.350 176.476 176.094 0.054 0.000 1.028 59 V CA -0.567 61.787 62.300 0.091 0.000 0.860 59 V CB 1.390 33.260 31.823 0.078 0.000 0.990 59 V HN 0.726 nan 8.190 nan 0.000 0.453 60 T N 4.167 118.756 114.554 0.058 0.000 2.875 60 T HA 0.693 5.041 4.350 -0.003 0.000 0.284 60 T C -0.837 173.898 174.700 0.058 0.000 0.995 60 T CA -0.399 61.727 62.100 0.045 0.000 1.060 60 T CB 1.550 70.441 68.868 0.039 0.000 0.967 60 T HN 0.484 nan 8.240 nan 0.000 0.476 61 V N 3.852 123.795 119.914 0.048 0.000 2.888 61 V HA 0.586 4.705 4.120 -0.003 0.000 0.309 61 V C -1.021 175.112 176.094 0.066 0.000 1.114 61 V CA -0.962 61.384 62.300 0.076 0.000 0.940 61 V CB 2.486 34.323 31.823 0.024 0.000 1.021 61 V HN 1.024 nan 8.190 nan 0.000 0.426 62 K N 3.471 123.927 120.400 0.093 0.000 2.206 62 K HA 0.760 5.078 4.320 -0.003 0.000 0.264 62 K C -1.364 175.230 176.600 -0.011 0.000 0.967 62 K CA -0.486 55.825 56.287 0.039 0.000 0.844 62 K CB 2.025 34.550 32.500 0.043 0.000 1.099 62 K HN 0.456 nan 8.250 nan 0.000 0.441 63 V N 2.038 121.911 119.914 -0.069 0.000 2.448 63 V HA 0.478 4.596 4.120 -0.003 0.000 0.295 63 V C 0.174 176.096 176.094 -0.285 0.000 1.025 63 V CA -0.893 61.326 62.300 -0.134 0.000 0.859 63 V CB 1.820 33.630 31.823 -0.021 0.000 0.988 63 V HN 0.916 nan 8.190 nan 0.000 0.431 64 G N 4.188 112.511 108.800 -0.794 0.000 2.372 64 G HA2 0.751 4.709 3.960 -0.003 0.000 0.323 64 G HA3 0.751 4.709 3.960 -0.003 0.000 0.323 64 G C -1.121 173.552 174.900 -0.377 0.000 1.152 64 G CA -0.357 44.033 45.100 -1.184 0.000 0.906 64 G HN 0.734 nan 8.290 nan 0.000 0.460 65 F N -0.513 119.341 119.950 -0.160 0.000 2.601 65 F HA 0.664 5.188 4.527 -0.005 0.000 0.309 65 F C -0.113 175.826 175.800 0.233 0.000 1.089 65 F CA -1.360 56.693 58.000 0.088 0.000 0.940 65 F CB 0.919 39.939 39.000 0.034 0.000 1.273 65 F HN 0.368 nan 8.300 nan 0.000 0.450 66 T N 3.889 118.661 114.554 0.364 0.000 2.870 66 T HA 0.371 4.719 4.350 -0.003 0.000 0.300 66 T C 0.020 174.783 174.700 0.106 0.000 0.989 66 T CA -0.183 61.952 62.100 0.058 0.000 1.139 66 T CB 0.445 69.310 68.868 -0.004 0.000 0.920 66 T HN 0.527 nan 8.240 nan 0.000 0.537 67 L N 3.633 124.814 121.223 -0.069 0.000 2.276 67 L HA 0.304 4.642 4.340 -0.003 0.000 0.286 67 L C 0.850 177.716 176.870 -0.007 0.000 1.061 67 L CA -0.464 54.386 54.840 0.016 0.000 0.807 67 L CB 1.073 43.105 42.059 -0.047 0.000 1.177 67 L HN 0.778 nan 8.230 nan 0.000 0.429 68 E N 1.953 122.183 120.200 0.050 0.000 2.645 68 E HA 0.629 4.977 4.350 -0.003 0.000 0.198 68 E C 0.446 177.063 176.600 0.028 0.000 1.091 68 E CA -0.097 56.308 56.400 0.009 0.000 1.096 68 E CB 0.119 29.810 29.700 -0.016 0.000 2.013 68 E HN 0.547 nan 8.360 nan 0.000 0.537 69 G N 0.000 108.831 108.800 0.051 0.000 5.446 69 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 69 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 69 G CA 0.000 nan 45.100 nan 0.000 0.502 69 G HN 0.000 nan 8.290 nan 0.000 0.925