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 2p06_1_B DATA FIRST_RESID -4 DATA SEQUENCE LYFQGXDYFR LAEKFLREXH AKYXKRVSRP GNTPRPWFDF SEERLLSRLF DATA SEQUENCE EEXDELREAV EKEDWENLRD ELLDVANFCX YLWGKLSV 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 -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.942 176.870 0.120 0.000 1.165 -4 L CA 0.000 54.885 54.840 0.074 0.000 0.813 -4 L CB 0.000 42.072 42.059 0.021 0.000 0.961 -3 Y N 2.845 123.167 120.300 0.038 0.000 2.342 -3 Y HA 0.504 5.054 4.550 -0.001 0.000 0.334 -3 Y C -0.525 175.459 175.900 0.139 0.000 1.067 -3 Y CA -0.420 57.730 58.100 0.083 0.000 1.128 -3 Y CB 1.256 39.757 38.460 0.068 0.000 1.200 -3 Y HN 0.490 nan 8.280 nan 0.000 0.464 -2 F N 6.785 126.416 119.950 -0.531 0.000 2.619 -2 F HA 0.179 4.706 4.527 -0.000 0.000 0.350 -2 F C 1.137 176.796 175.800 -0.236 0.000 1.259 -2 F CA -0.371 57.451 58.000 -0.296 0.000 1.204 -2 F CB -0.141 38.704 39.000 -0.258 0.000 1.556 -2 F HN 0.749 nan 8.300 nan 0.000 0.650 -1 Q N 2.727 122.754 119.800 0.379 0.000 2.135 -1 Q HA -0.084 4.255 4.340 -0.001 0.000 0.204 -1 Q C 1.677 177.842 176.000 0.275 0.000 0.981 -1 Q CA 1.060 57.105 55.803 0.404 0.000 0.856 -1 Q CB -0.301 28.624 28.738 0.311 0.000 0.902 -1 Q HN 0.732 nan 8.270 nan 0.000 0.425 3 Y N 0.840 121.063 120.300 -0.128 0.000 2.114 3 Y HA -0.220 4.330 4.550 -0.001 0.000 0.282 3 Y C 1.714 177.426 175.900 -0.313 0.000 1.165 3 Y CA 1.991 59.919 58.100 -0.286 0.000 1.148 3 Y CB -0.194 37.972 38.460 -0.490 0.000 0.972 3 Y HN -0.064 nan 8.280 nan 0.000 0.504 4 F N -0.388 119.613 119.950 0.084 0.000 2.367 4 F HA -0.002 4.525 4.527 -0.001 0.000 0.298 4 F C 2.593 178.360 175.800 -0.054 0.000 1.094 4 F CA 1.309 59.316 58.000 0.011 0.000 1.409 4 F CB -0.635 38.376 39.000 0.017 0.000 1.064 4 F HN -0.081 nan 8.300 nan 0.000 0.528 5 R N 0.283 120.842 120.500 0.099 0.000 2.081 5 R HA -0.182 4.158 4.340 -0.001 0.000 0.235 5 R C 2.185 178.481 176.300 -0.008 0.000 1.131 5 R CA 1.333 57.458 56.100 0.042 0.000 0.960 5 R CB -0.518 29.805 30.300 0.038 0.000 0.856 5 R HN 0.285 nan 8.270 nan 0.000 0.436 6 L N 0.421 121.594 121.223 -0.083 0.000 2.005 6 L HA 0.012 4.351 4.340 -0.001 0.000 0.207 6 L C 2.223 179.024 176.870 -0.116 0.000 1.072 6 L CA 2.197 56.957 54.840 -0.133 0.000 0.744 6 L CB -0.862 41.049 42.059 -0.246 0.000 0.895 6 L HN 0.203 nan 8.230 nan 0.000 0.433 7 A N -0.831 121.860 122.820 -0.214 0.000 1.933 7 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 7 A C 2.295 179.903 177.584 0.040 0.000 1.175 7 A CA 1.689 53.660 52.037 -0.110 0.000 0.628 7 A CB -0.784 18.099 19.000 -0.195 0.000 0.814 7 A HN 0.610 nan 8.150 nan 0.000 0.444 8 E N 0.474 120.705 120.200 0.052 0.000 2.118 8 E HA -0.230 4.120 4.350 -0.001 0.000 0.195 8 E C 1.827 178.454 176.600 0.045 0.000 0.992 8 E CA 1.654 58.087 56.400 0.056 0.000 0.804 8 E CB -0.136 29.597 29.700 0.055 0.000 0.741 8 E HN 0.702 nan 8.360 nan 0.000 0.458 9 K N -0.629 119.803 120.400 0.054 0.000 2.044 9 K HA -0.077 4.243 4.320 -0.001 0.000 0.204 9 K C 2.183 178.842 176.600 0.099 0.000 1.049 9 K CA 0.949 57.275 56.287 0.065 0.000 0.945 9 K CB -0.342 32.195 32.500 0.063 0.000 0.724 9 K HN 0.057 nan 8.250 nan 0.000 0.440 10 F N 2.247 122.168 119.950 -0.048 0.000 2.102 10 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 10 F C 1.845 177.629 175.800 -0.027 0.000 1.105 10 F CA 1.159 59.130 58.000 -0.048 0.000 1.239 10 F CB -0.158 38.787 39.000 -0.092 0.000 0.991 10 F HN -0.103 nan 8.300 nan 0.000 0.474 11 L N 0.119 121.318 121.223 -0.040 0.000 2.131 11 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 11 L C 2.495 179.311 176.870 -0.090 0.000 1.092 11 L CA 1.614 56.382 54.840 -0.120 0.000 0.759 11 L CB -1.110 40.925 42.059 -0.040 0.000 0.903 11 L HN 0.221 nan 8.230 nan 0.000 0.435 12 R N -0.587 119.894 120.500 -0.033 0.000 2.075 12 R HA -0.067 4.273 4.340 -0.001 0.000 0.232 12 R C 0.979 177.291 176.300 0.020 0.000 1.126 12 R CA 0.316 56.430 56.100 0.024 0.000 0.963 12 R CB 0.008 30.327 30.300 0.032 0.000 0.858 12 R HN 0.389 nan 8.270 nan 0.000 0.435 16 A N 1.204 124.005 122.820 -0.031 0.000 1.933 16 A HA -0.061 4.259 4.320 -0.001 0.000 0.218 16 A C 2.109 179.666 177.584 -0.046 0.000 1.175 16 A CA 2.022 54.012 52.037 -0.078 0.000 0.628 16 A CB -0.416 18.580 19.000 -0.005 0.000 0.814 16 A HN 0.320 nan 8.150 nan 0.000 0.444 17 K N -1.030 119.374 120.400 0.007 0.000 2.057 17 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 17 K C 0.942 177.602 176.600 0.101 0.000 1.050 17 K CA 0.738 57.053 56.287 0.047 0.000 0.935 17 K CB -0.581 31.951 32.500 0.054 0.000 0.715 17 K HN 0.501 nan 8.250 nan 0.000 0.439 21 R N 0.857 121.327 120.500 -0.049 0.000 2.254 21 R HA 0.232 4.571 4.340 -0.001 0.000 0.193 21 R C 1.672 177.941 176.300 -0.051 0.000 0.929 21 R CA 0.527 56.626 56.100 -0.001 0.000 1.038 21 R CB -0.086 30.277 30.300 0.105 0.000 1.009 21 R HN -0.007 nan 8.270 nan 0.000 0.512 22 V N 1.968 121.757 119.914 -0.208 0.000 2.453 22 V HA -0.276 3.844 4.120 -0.001 0.000 0.252 22 V C 1.718 177.723 176.094 -0.150 0.000 1.068 22 V CA 2.551 64.686 62.300 -0.274 0.000 1.070 22 V CB -0.224 31.219 31.823 -0.633 0.000 0.664 22 V HN 0.542 nan 8.190 nan 0.000 0.461 23 S N -0.404 115.222 115.700 -0.123 0.000 2.383 23 S HA -0.035 4.435 4.470 -0.001 0.000 0.227 23 S C 1.144 175.723 174.600 -0.035 0.000 1.026 23 S CA 0.629 58.785 58.200 -0.073 0.000 0.981 23 S CB -0.302 62.859 63.200 -0.065 0.000 0.818 23 S HN 0.631 nan 8.310 nan 0.000 0.472 24 R N 1.916 122.406 120.500 -0.016 0.000 2.694 24 R HA 0.235 4.574 4.340 -0.001 0.000 0.268 24 R C -2.770 173.543 176.300 0.022 0.000 1.061 24 R CA -1.663 54.442 56.100 0.008 0.000 1.133 24 R CB -0.457 29.858 30.300 0.024 0.000 1.020 24 R HN 0.106 nan 8.270 nan 0.000 0.475 25 P HA -0.036 nan 4.420 nan 0.000 0.262 25 P C 0.351 177.683 177.300 0.053 0.000 1.182 25 P CA 0.908 64.026 63.100 0.029 0.000 0.761 25 P CB 0.506 32.220 31.700 0.022 0.000 0.795 26 G N 1.596 110.435 108.800 0.066 0.000 2.148 26 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.254 26 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.254 26 G C -0.002 175.014 174.900 0.192 0.000 0.981 26 G CA -0.417 44.750 45.100 0.113 0.000 0.670 26 G HN 0.560 nan 8.290 nan 0.000 0.528 27 N N 0.075 118.854 118.700 0.132 0.000 2.342 27 N HA 0.655 5.395 4.740 -0.001 0.000 0.293 27 N C -0.103 175.405 175.510 -0.003 0.000 1.026 27 N CA 0.322 53.451 53.050 0.132 0.000 0.857 27 N CB 1.876 40.423 38.487 0.099 0.000 1.256 27 N HN 0.311 nan 8.380 nan 0.000 0.484 28 T N -0.062 114.420 114.554 -0.122 0.000 2.925 28 T HA 0.453 4.803 4.350 -0.001 0.000 0.285 28 T C -1.754 172.787 174.700 -0.265 0.000 1.021 28 T CA -2.131 59.817 62.100 -0.253 0.000 1.042 28 T CB 1.302 69.887 68.868 -0.472 0.000 1.037 28 T HN 0.203 nan 8.240 nan 0.000 0.481 29 P HA 0.055 nan 4.420 nan 0.000 0.226 29 P C 0.175 177.284 177.300 -0.317 0.000 1.153 29 P CA 0.693 63.701 63.100 -0.154 0.000 0.777 29 P CB 0.178 31.827 31.700 -0.084 0.000 0.794 30 R N -0.242 119.840 120.500 -0.696 0.000 2.653 30 R HA 0.203 4.543 4.340 -0.001 0.000 0.269 30 R C -1.945 173.523 176.300 -1.385 0.000 1.603 30 R CA -1.382 53.804 56.100 -1.523 0.000 1.671 30 R CB 0.942 30.597 30.300 -1.075 0.000 1.300 30 R HN 0.074 nan 8.270 nan 0.000 0.668 31 P HA -0.190 nan 4.420 nan 0.000 0.218 31 P C 0.965 178.076 177.300 -0.315 0.000 1.148 31 P CA 1.209 63.879 63.100 -0.716 0.000 0.822 31 P CB -0.044 31.417 31.700 -0.399 0.000 0.784 32 W N -1.512 119.703 121.300 -0.142 0.000 2.424 32 W HA -0.009 4.651 4.660 -0.000 0.000 0.264 32 W C 1.787 178.377 176.519 0.118 0.000 1.229 32 W CA 0.174 57.557 57.345 0.062 0.000 1.208 32 W CB -1.615 27.906 29.460 0.102 0.000 1.127 32 W HN -0.100 nan 8.180 nan 0.000 0.588 33 F N 0.892 120.604 119.950 -0.397 0.000 2.592 33 F HA 0.152 4.679 4.527 -0.001 0.000 0.280 33 F C 1.774 177.440 175.800 -0.225 0.000 1.083 33 F CA 0.740 58.604 58.000 -0.225 0.000 1.365 33 F CB -0.246 38.578 39.000 -0.292 0.000 1.100 33 F HN -0.338 nan 8.300 nan 0.000 0.633 34 D N 0.089 120.302 120.400 -0.311 0.000 2.194 34 D HA -0.005 4.635 4.640 -0.001 0.000 0.204 34 D C 0.170 176.329 176.300 -0.235 0.000 0.964 34 D CA 0.965 54.746 54.000 -0.366 0.000 0.846 34 D CB 0.019 40.494 40.800 -0.543 0.000 0.962 34 D HN 0.054 nan 8.370 nan 0.000 0.490 35 F N 0.877 120.763 119.950 -0.107 0.000 2.440 35 F HA 0.284 4.810 4.527 -0.001 0.000 0.328 35 F C 1.206 176.980 175.800 -0.043 0.000 1.070 35 F CA -1.992 55.981 58.000 -0.046 0.000 1.011 35 F CB 0.865 39.878 39.000 0.021 0.000 1.226 35 F HN -0.315 nan 8.300 nan 0.000 0.491 36 S N 0.400 116.213 115.700 0.187 0.000 2.614 36 S HA 0.169 4.639 4.470 -0.001 0.000 0.265 36 S C 0.870 175.526 174.600 0.092 0.000 1.303 36 S CA -0.525 57.722 58.200 0.078 0.000 1.000 36 S CB 0.931 64.151 63.200 0.032 0.000 0.935 36 S HN 0.568 nan 8.310 nan 0.000 0.551 37 E N 1.099 121.334 120.200 0.058 0.000 2.085 37 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 37 E C 1.866 178.489 176.600 0.038 0.000 0.994 37 E CA 1.858 58.295 56.400 0.062 0.000 0.801 37 E CB -0.325 29.395 29.700 0.034 0.000 0.743 37 E HN 0.800 nan 8.360 nan 0.000 0.453 38 E N -0.151 120.051 120.200 0.003 0.000 2.077 38 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 38 E C 1.994 178.565 176.600 -0.048 0.000 0.989 38 E CA 1.065 57.443 56.400 -0.036 0.000 0.800 38 E CB -0.068 29.605 29.700 -0.045 0.000 0.746 38 E HN -0.044 nan 8.360 nan 0.000 0.452 39 R N 0.631 121.106 120.500 -0.042 0.000 2.075 39 R HA 0.013 4.352 4.340 -0.001 0.000 0.232 39 R C 1.989 178.267 176.300 -0.037 0.000 1.126 39 R CA 1.125 57.159 56.100 -0.109 0.000 0.963 39 R CB -0.621 29.537 30.300 -0.237 0.000 0.858 39 R HN 0.218 nan 8.270 nan 0.000 0.435 40 L N -0.146 121.138 121.223 0.101 0.000 2.046 40 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 40 L C 2.359 179.367 176.870 0.230 0.000 1.077 40 L CA 1.148 56.151 54.840 0.272 0.000 0.747 40 L CB -0.482 41.779 42.059 0.338 0.000 0.896 40 L HN 0.201 nan 8.230 nan 0.000 0.432 41 L N -0.384 120.902 121.223 0.104 0.000 1.970 41 L HA -0.262 4.077 4.340 -0.001 0.000 0.212 41 L C 2.919 179.755 176.870 -0.057 0.000 1.071 41 L CA 1.980 56.827 54.840 0.013 0.000 0.751 41 L CB -0.439 41.538 42.059 -0.136 0.000 0.889 41 L HN 0.420 nan 8.230 nan 0.000 0.432 42 S N -0.906 114.728 115.700 -0.110 0.000 2.382 42 S HA -0.152 4.318 4.470 -0.001 0.000 0.228 42 S C 2.065 176.654 174.600 -0.019 0.000 1.027 42 S CA 0.516 58.655 58.200 -0.102 0.000 0.991 42 S CB -0.382 62.749 63.200 -0.114 0.000 0.823 42 S HN 0.309 nan 8.310 nan 0.000 0.469 43 R N 0.759 121.236 120.500 -0.038 0.000 2.081 43 R HA 0.082 4.422 4.340 -0.001 0.000 0.235 43 R C 2.350 178.539 176.300 -0.186 0.000 1.131 43 R CA 1.139 57.148 56.100 -0.153 0.000 0.960 43 R CB -1.325 28.886 30.300 -0.149 0.000 0.856 43 R HN 0.478 nan 8.270 nan 0.000 0.436 44 L N 0.413 121.681 121.223 0.075 0.000 2.012 44 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 44 L C 2.051 179.042 176.870 0.203 0.000 1.073 44 L CA 1.717 56.670 54.840 0.188 0.000 0.748 44 L CB -0.759 41.518 42.059 0.362 0.000 0.891 44 L HN -0.059 nan 8.230 nan 0.000 0.431 45 F N 0.668 120.610 119.950 -0.014 0.000 2.126 45 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 45 F C 2.518 178.290 175.800 -0.047 0.000 1.096 45 F CA 1.716 59.706 58.000 -0.017 0.000 1.255 45 F CB -0.810 38.184 39.000 -0.009 0.000 0.997 45 F HN 0.266 nan 8.300 nan 0.000 0.479 46 E N -0.432 119.825 120.200 0.094 0.000 2.077 46 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 46 E C 1.099 177.667 176.600 -0.052 0.000 0.989 46 E CA 0.828 57.223 56.400 -0.009 0.000 0.800 46 E CB -0.094 29.566 29.700 -0.067 0.000 0.746 46 E HN 0.290 nan 8.360 nan 0.000 0.452 50 E N 0.870 121.056 120.200 -0.024 0.000 2.110 50 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 50 E C 1.990 178.583 176.600 -0.011 0.000 0.988 50 E CA 0.774 57.163 56.400 -0.018 0.000 0.804 50 E CB 0.185 29.876 29.700 -0.015 0.000 0.745 50 E HN 0.080 nan 8.360 nan 0.000 0.458 51 L N 1.441 122.662 121.223 -0.003 0.000 2.027 51 L HA -0.148 4.192 4.340 -0.001 0.000 0.206 51 L C 2.020 178.894 176.870 0.006 0.000 1.074 51 L CA 1.744 56.592 54.840 0.013 0.000 0.745 51 L CB -0.370 41.703 42.059 0.024 0.000 0.898 51 L HN -0.098 nan 8.230 nan 0.000 0.433 52 R N -0.446 120.049 120.500 -0.008 0.000 2.091 52 R HA -0.223 4.117 4.340 -0.001 0.000 0.238 52 R C 2.213 178.501 176.300 -0.021 0.000 1.136 52 R CA 1.521 57.615 56.100 -0.010 0.000 0.959 52 R CB -0.416 29.870 30.300 -0.023 0.000 0.856 52 R HN 0.414 nan 8.270 nan 0.000 0.437 53 E N 0.902 121.084 120.200 -0.029 0.000 2.077 53 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 53 E C 1.822 178.382 176.600 -0.068 0.000 0.989 53 E CA 1.619 57.994 56.400 -0.042 0.000 0.800 53 E CB -0.164 29.514 29.700 -0.037 0.000 0.746 53 E HN 0.340 nan 8.360 nan 0.000 0.452 54 A N -0.069 122.714 122.820 -0.062 0.000 1.902 54 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 54 A C 2.487 179.962 177.584 -0.182 0.000 1.181 54 A CA 1.638 53.612 52.037 -0.105 0.000 0.623 54 A CB -0.731 18.238 19.000 -0.050 0.000 0.818 54 A HN 0.200 nan 8.150 nan 0.000 0.443 55 V N 0.088 119.951 119.914 -0.085 0.000 2.295 55 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 55 V C 2.373 178.389 176.094 -0.130 0.000 1.049 55 V CA 2.300 64.568 62.300 -0.053 0.000 1.024 55 V CB -0.910 30.975 31.823 0.103 0.000 0.648 55 V HN 0.646 nan 8.190 nan 0.000 0.447 56 E N -0.027 120.122 120.200 -0.084 0.000 2.153 56 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 56 E C 2.045 178.567 176.600 -0.131 0.000 0.988 56 E CA 1.062 57.417 56.400 -0.076 0.000 0.811 56 E CB -0.132 29.539 29.700 -0.048 0.000 0.746 56 E HN 0.562 nan 8.360 nan 0.000 0.466 57 K N 0.445 120.733 120.400 -0.187 0.000 2.487 57 K HA -0.010 4.309 4.320 -0.001 0.000 0.192 57 K C -0.188 176.194 176.600 -0.363 0.000 1.027 57 K CA 0.219 56.377 56.287 -0.215 0.000 1.054 57 K CB 0.255 32.647 32.500 -0.180 0.000 0.824 57 K HN 0.079 nan 8.250 nan 0.000 0.510 58 E N 1.253 121.093 120.200 -0.599 0.000 2.539 58 E HA -0.209 4.141 4.350 -0.001 0.000 0.253 58 E C -0.479 175.281 176.600 -1.399 0.000 1.145 58 E CA 0.462 56.114 56.400 -1.247 0.000 0.738 58 E CB -1.089 28.255 29.700 -0.593 0.000 1.308 58 E HN 0.247 nan 8.360 nan 0.000 0.409 59 D N -0.353 119.526 120.400 -0.868 0.000 2.517 59 D HA 0.077 4.716 4.640 -0.001 0.000 0.220 59 D C 0.384 176.482 176.300 -0.336 0.000 1.158 59 D CA -0.250 53.457 54.000 -0.489 0.000 0.992 59 D CB -0.338 40.312 40.800 -0.250 0.000 1.058 59 D HN 0.287 nan 8.370 nan 0.000 0.516 60 W N 1.647 122.950 121.300 0.005 0.000 2.467 60 W HA -0.011 4.649 4.660 -0.000 0.000 0.275 60 W C 2.173 178.698 176.519 0.010 0.000 1.239 60 W CA -0.142 57.207 57.345 0.006 0.000 1.266 60 W CB 0.094 29.556 29.460 0.003 0.000 1.112 60 W HN 0.378 nan 8.180 nan 0.000 0.576 61 E N 1.193 121.497 120.200 0.174 0.000 2.017 61 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 61 E C 2.033 178.682 176.600 0.082 0.000 0.997 61 E CA 1.414 57.879 56.400 0.109 0.000 0.804 61 E CB -0.358 29.381 29.700 0.065 0.000 0.757 61 E HN 0.056 nan 8.360 nan 0.000 0.448 62 N N 0.473 119.200 118.700 0.044 0.000 2.381 62 N HA -0.127 4.613 4.740 -0.001 0.000 0.182 62 N C 1.806 177.350 175.510 0.057 0.000 1.025 62 N CA 0.325 53.395 53.050 0.034 0.000 0.888 62 N CB -0.199 38.287 38.487 -0.002 0.000 0.965 62 N HN 0.203 nan 8.380 nan 0.000 0.438 63 L N 1.497 122.773 121.223 0.088 0.000 2.042 63 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 63 L C 2.128 179.073 176.870 0.127 0.000 1.076 63 L CA 1.604 56.520 54.840 0.127 0.000 0.749 63 L CB -0.482 41.725 42.059 0.246 0.000 0.893 63 L HN 0.022 nan 8.230 nan 0.000 0.432 64 R N -0.401 120.176 120.500 0.129 0.000 2.096 64 R HA -0.188 4.152 4.340 -0.001 0.000 0.240 64 R C 1.996 178.368 176.300 0.120 0.000 1.139 64 R CA 1.712 57.887 56.100 0.124 0.000 0.952 64 R CB -0.596 29.771 30.300 0.111 0.000 0.854 64 R HN 0.437 nan 8.270 nan 0.000 0.436 65 D N 0.247 120.704 120.400 0.094 0.000 2.117 65 D HA -0.137 4.503 4.640 -0.001 0.000 0.197 65 D C 1.839 178.194 176.300 0.091 0.000 0.987 65 D CA 1.048 55.097 54.000 0.083 0.000 0.829 65 D CB -0.075 40.763 40.800 0.063 0.000 0.961 65 D HN 0.189 nan 8.370 nan 0.000 0.460 66 E N 0.297 120.548 120.200 0.086 0.000 2.150 66 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 66 E C 2.482 179.145 176.600 0.105 0.000 0.985 66 E CA 0.172 56.622 56.400 0.082 0.000 0.814 66 E CB -0.220 29.516 29.700 0.059 0.000 0.752 66 E HN 0.381 nan 8.360 nan 0.000 0.466 67 L N 0.341 121.640 121.223 0.127 0.000 2.093 67 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 67 L C 2.544 179.547 176.870 0.222 0.000 1.085 67 L CA 0.756 55.696 54.840 0.166 0.000 0.755 67 L CB -0.474 41.690 42.059 0.174 0.000 0.904 67 L HN 0.086 nan 8.230 nan 0.000 0.435 68 L N -0.548 120.783 121.223 0.180 0.000 2.017 68 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 68 L C 2.290 179.207 176.870 0.078 0.000 1.073 68 L CA 1.156 56.034 54.840 0.064 0.000 0.745 68 L CB -0.685 41.377 42.059 0.005 0.000 0.894 68 L HN 0.282 nan 8.230 nan 0.000 0.432 69 D N -0.220 120.261 120.400 0.134 0.000 2.097 69 D HA -0.151 4.489 4.640 -0.001 0.000 0.195 69 D C 2.350 178.805 176.300 0.258 0.000 0.989 69 D CA 1.201 55.333 54.000 0.221 0.000 0.827 69 D CB -0.265 40.645 40.800 0.183 0.000 0.966 69 D HN 0.086 nan 8.370 nan 0.000 0.456 70 V N 1.475 121.494 119.914 0.174 0.000 2.343 70 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 70 V C 2.534 178.717 176.094 0.148 0.000 1.051 70 V CA 1.809 64.206 62.300 0.162 0.000 1.036 70 V CB -0.816 31.071 31.823 0.107 0.000 0.654 70 V HN 0.181 nan 8.190 nan 0.000 0.451 71 A N 0.243 123.141 122.820 0.131 0.000 1.877 71 A HA -0.247 4.073 4.320 -0.001 0.000 0.216 71 A C 2.114 179.657 177.584 -0.068 0.000 1.186 71 A CA 2.089 54.182 52.037 0.094 0.000 0.620 71 A CB -0.714 18.423 19.000 0.229 0.000 0.822 71 A HN 0.571 nan 8.150 nan 0.000 0.443 72 N N -0.686 117.919 118.700 -0.159 0.000 2.069 72 N HA -0.137 4.603 4.740 -0.001 0.000 0.191 72 N C 1.405 176.322 175.510 -0.988 0.000 1.031 72 N CA 1.578 54.285 53.050 -0.571 0.000 0.852 72 N CB -0.604 37.610 38.487 -0.456 0.000 1.018 72 N HN 0.515 nan 8.380 nan 0.000 0.423 73 F N 1.124 120.842 119.950 -0.388 0.000 2.293 73 F HA -0.029 4.497 4.527 -0.001 0.000 0.300 73 F C 1.759 177.566 175.800 0.011 0.000 1.086 73 F CA 0.014 57.929 58.000 -0.142 0.000 1.375 73 F CB -0.298 38.756 39.000 0.091 0.000 1.045 73 F HN -0.050 nan 8.300 nan 0.000 0.516 77 L N 0.182 121.664 121.223 0.432 0.000 2.056 77 L HA -0.070 4.270 4.340 -0.001 0.000 0.207 77 L C 2.155 179.201 176.870 0.294 0.000 1.078 77 L CA 2.162 57.206 54.840 0.341 0.000 0.749 77 L CB -0.752 41.491 42.059 0.307 0.000 0.901 77 L HN 0.439 nan 8.230 nan 0.000 0.433 78 W N 0.415 121.802 121.300 0.145 0.000 2.321 78 W HA -0.154 4.506 4.660 -0.001 0.000 0.306 78 W C 2.228 178.808 176.519 0.102 0.000 1.217 78 W CA 2.449 59.855 57.345 0.101 0.000 1.257 78 W CB -0.618 28.881 29.460 0.065 0.000 1.145 78 W HN 0.236 nan 8.180 nan 0.000 0.509 79 G N 0.220 109.219 108.800 0.331 0.000 2.421 79 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.216 79 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.216 79 G C 1.403 176.334 174.900 0.053 0.000 1.171 79 G CA 1.364 46.552 45.100 0.147 0.000 0.775 79 G HN 0.238 nan 8.290 nan 0.000 0.543 80 K N 0.336 120.837 120.400 0.169 0.000 2.057 80 K HA 0.086 4.406 4.320 -0.001 0.000 0.207 80 K C 2.401 179.001 176.600 -0.000 0.000 1.049 80 K CA 0.932 57.294 56.287 0.126 0.000 0.931 80 K CB -0.501 32.099 32.500 0.166 0.000 0.714 80 K HN 0.343 nan 8.250 nan 0.000 0.440 81 L N -0.036 121.148 121.223 -0.065 0.000 2.291 81 L HA -0.055 4.284 4.340 -0.001 0.000 0.214 81 L C 1.748 178.468 176.870 -0.251 0.000 1.120 81 L CA 0.951 55.712 54.840 -0.130 0.000 0.799 81 L CB -0.078 41.912 42.059 -0.116 0.000 0.925 81 L HN 0.126 nan 8.230 nan 0.000 0.446 82 S N -1.057 114.384 115.700 -0.431 0.000 2.503 82 S HA 0.056 4.526 4.470 -0.001 0.000 0.217 82 S C 0.737 175.175 174.600 -0.271 0.000 0.999 82 S CA -0.056 57.827 58.200 -0.529 0.000 0.914 82 S CB 0.160 62.637 63.200 -1.204 0.000 0.782 82 S HN 0.254 nan 8.310 nan 0.000 0.520 83 V N 0.000 119.821 119.914 -0.155 0.000 2.409 83 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 83 V CA 0.000 62.273 62.300 -0.046 0.000 1.235 83 V CB 0.000 31.851 31.823 0.046 0.000 1.184 83 V HN 0.000 nan 8.190 nan 0.000 0.556