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 1pgx_1_A DATA FIRST_RESID 8 DATA SEQUENCE ELTPAVTTYK LVINGKTLKG ETTTKAVDAE TAEKAFKQYA NDNGVDGVWT DATA SEQUENCE YDDATKTFTV TEMVTEVPVA 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 8 E HA 0.000 nan 4.350 nan 0.000 0.000 8 E C 0.000 176.602 176.600 0.004 0.000 0.000 8 E CA 0.000 56.403 56.400 0.004 0.000 0.000 8 E CB 0.000 29.704 29.700 0.006 0.000 0.000 9 L N 1.691 122.916 121.223 0.003 0.000 2.209 9 L HA 0.083 4.423 4.340 -0.000 0.000 0.207 9 L C 0.994 177.866 176.870 0.003 0.000 1.094 9 L CA 1.900 56.742 54.840 0.003 0.000 0.790 9 L CB 0.354 42.414 42.059 0.002 0.000 0.932 9 L HN 0.702 nan 8.230 nan 0.000 0.447 10 T N -2.613 111.944 114.554 0.004 0.000 2.925 10 T HA 0.563 4.913 4.350 -0.000 0.000 0.285 10 T C -2.469 172.235 174.700 0.006 0.000 1.021 10 T CA -2.041 60.061 62.100 0.004 0.000 1.042 10 T CB 0.892 69.763 68.868 0.004 0.000 1.037 10 T HN -0.139 nan 8.240 nan 0.000 0.481 11 P HA 0.348 nan 4.420 nan 0.000 0.261 11 P C -0.804 176.504 177.300 0.013 0.000 1.183 11 P CA -0.207 62.898 63.100 0.009 0.000 0.761 11 P CB 0.016 31.720 31.700 0.007 0.000 0.785 12 A N 3.652 126.482 122.820 0.017 0.000 2.269 12 A HA 0.499 4.818 4.320 -0.000 0.000 0.302 12 A C 0.194 177.797 177.584 0.031 0.000 1.266 12 A CA -0.492 51.557 52.037 0.019 0.000 0.894 12 A CB 0.025 19.036 19.000 0.018 0.000 1.147 12 A HN 0.481 nan 8.150 nan 0.000 0.537 13 V N 1.233 121.164 119.914 0.029 0.000 2.630 13 V HA 0.861 4.980 4.120 -0.000 0.000 0.305 13 V C -0.005 176.108 176.094 0.031 0.000 1.046 13 V CA -0.302 62.026 62.300 0.047 0.000 0.934 13 V CB 1.438 33.286 31.823 0.042 0.000 1.003 13 V HN 0.689 nan 8.190 nan 0.000 0.451 14 T N 2.707 117.290 114.554 0.049 0.000 2.918 14 T HA 0.516 4.866 4.350 -0.000 0.000 0.286 14 T C -0.028 174.602 174.700 -0.117 0.000 1.026 14 T CA -0.258 61.788 62.100 -0.091 0.000 1.031 14 T CB 1.550 70.283 68.868 -0.226 0.000 1.046 14 T HN 0.931 nan 8.240 nan 0.000 0.479 15 T N 2.906 117.350 114.554 -0.183 0.000 2.771 15 T HA 0.500 4.850 4.350 -0.000 0.000 0.291 15 T C -0.995 173.595 174.700 -0.184 0.000 0.954 15 T CA -0.174 61.887 62.100 -0.065 0.000 1.045 15 T CB 0.043 68.905 68.868 -0.011 0.000 0.917 15 T HN 0.365 nan 8.240 nan 0.000 0.484 16 Y N 1.439 121.864 120.300 0.209 0.000 2.549 16 Y HA 0.603 5.153 4.550 -0.000 0.000 0.339 16 Y C 0.523 176.710 175.900 0.478 0.000 1.053 16 Y CA -1.138 57.192 58.100 0.384 0.000 1.105 16 Y CB 1.684 40.455 38.460 0.518 0.000 1.258 16 Y HN 0.408 nan 8.280 nan 0.000 0.478 17 K N 1.580 122.344 120.400 0.608 0.000 2.328 17 K HA 0.705 5.025 4.320 -0.000 0.000 0.246 17 K C -1.897 174.780 176.600 0.128 0.000 0.955 17 K CA -0.966 55.517 56.287 0.327 0.000 0.817 17 K CB 2.457 35.060 32.500 0.172 0.000 1.208 17 K HN 0.431 nan 8.250 nan 0.000 0.432 18 L N 1.567 122.638 121.223 -0.253 0.000 2.410 18 L HA 0.483 4.823 4.340 -0.000 0.000 0.270 18 L C -1.647 175.095 176.870 -0.213 0.000 0.983 18 L CA -0.653 53.892 54.840 -0.491 0.000 0.822 18 L CB 2.039 43.296 42.059 -1.337 0.000 1.285 18 L HN 0.381 nan 8.230 nan 0.000 0.409 19 V N 6.229 126.071 119.914 -0.121 0.000 2.398 19 V HA 0.498 4.618 4.120 -0.000 0.000 0.286 19 V C -0.287 175.735 176.094 -0.119 0.000 1.026 19 V CA -0.317 61.933 62.300 -0.084 0.000 0.868 19 V CB 1.509 33.304 31.823 -0.048 0.000 0.982 19 V HN 0.592 nan 8.190 nan 0.000 0.443 20 I N 4.310 124.828 120.570 -0.087 0.000 2.355 20 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 20 I C 0.387 176.454 176.117 -0.084 0.000 0.999 20 I CA 0.139 61.380 61.300 -0.099 0.000 1.163 20 I CB 1.184 39.169 38.000 -0.025 0.000 1.316 20 I HN 0.604 nan 8.210 nan 0.000 0.454 21 N N 5.316 123.947 118.700 -0.116 0.000 3.044 21 N HA 0.462 5.202 4.740 -0.000 0.000 0.254 21 N C -0.289 175.167 175.510 -0.090 0.000 1.253 21 N CA -0.190 52.808 53.050 -0.087 0.000 0.944 21 N CB 0.568 39.005 38.487 -0.084 0.000 1.217 21 N HN 0.862 nan 8.380 nan 0.000 0.498 22 G N 0.830 109.586 108.800 -0.073 0.000 2.552 22 G HA2 0.128 4.088 3.960 -0.000 0.000 0.324 22 G HA3 0.128 4.088 3.960 -0.000 0.000 0.324 22 G C 0.565 175.437 174.900 -0.046 0.000 1.217 22 G CA -0.418 44.642 45.100 -0.067 0.000 0.989 22 G HN 0.339 nan 8.290 nan 0.000 0.490 23 K N -1.403 118.972 120.400 -0.041 0.000 2.002 23 K HA -0.107 4.212 4.320 -0.000 0.000 0.209 23 K C 2.182 178.766 176.600 -0.026 0.000 1.048 23 K CA 2.210 58.478 56.287 -0.030 0.000 0.930 23 K CB -0.136 32.349 32.500 -0.026 0.000 0.714 23 K HN 0.573 nan 8.250 nan 0.000 0.438 24 T N -2.060 112.477 114.554 -0.027 0.000 2.955 24 T HA 0.148 4.498 4.350 -0.000 0.000 0.251 24 T C 0.303 174.990 174.700 -0.021 0.000 1.002 24 T CA -0.548 61.539 62.100 -0.022 0.000 0.970 24 T CB 0.213 69.069 68.868 -0.019 0.000 1.091 24 T HN 0.041 nan 8.240 nan 0.000 0.495 25 L N 1.949 123.154 121.223 -0.029 0.000 2.289 25 L HA 0.686 5.026 4.340 -0.000 0.000 0.285 25 L C -0.808 176.051 176.870 -0.019 0.000 1.049 25 L CA -0.356 54.471 54.840 -0.022 0.000 0.804 25 L CB 0.844 42.881 42.059 -0.037 0.000 1.195 25 L HN 0.097 nan 8.230 nan 0.000 0.428 26 K N 3.523 123.921 120.400 -0.004 0.000 2.508 26 K HA 0.880 5.200 4.320 -0.000 0.000 0.260 26 K C -0.595 176.009 176.600 0.007 0.000 0.949 26 K CA -0.514 55.768 56.287 -0.008 0.000 0.834 26 K CB 2.202 34.695 32.500 -0.011 0.000 1.365 26 K HN 0.900 nan 8.250 nan 0.000 0.437 27 G N 0.964 109.763 108.800 -0.002 0.000 2.278 27 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.265 27 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.265 27 G C -1.762 173.135 174.900 -0.005 0.000 1.329 27 G CA -0.722 44.381 45.100 0.005 0.000 1.017 27 G HN 0.561 nan 8.290 nan 0.000 0.472 28 E N -1.153 119.046 120.200 -0.001 0.000 2.356 28 E HA 0.661 5.011 4.350 -0.000 0.000 0.275 28 E C -1.083 175.504 176.600 -0.022 0.000 0.904 28 E CA -0.360 56.027 56.400 -0.022 0.000 0.757 28 E CB 2.439 32.132 29.700 -0.013 0.000 1.232 28 E HN 0.720 nan 8.360 nan 0.000 0.442 29 T N 0.675 115.192 114.554 -0.062 0.000 2.812 29 T HA 0.673 5.023 4.350 -0.000 0.000 0.294 29 T C -1.190 173.529 174.700 0.032 0.000 1.159 29 T CA -0.104 61.967 62.100 -0.049 0.000 1.008 29 T CB 1.671 70.435 68.868 -0.173 0.000 1.289 29 T HN 0.622 nan 8.240 nan 0.000 0.514 30 T N -1.203 113.425 114.554 0.123 0.000 2.865 30 T HA 0.794 5.144 4.350 -0.000 0.000 0.294 30 T C -0.745 174.112 174.700 0.263 0.000 1.119 30 T CA -0.692 61.573 62.100 0.275 0.000 1.007 30 T CB 1.731 70.694 68.868 0.158 0.000 1.225 30 T HN 0.703 nan 8.240 nan 0.000 0.515 31 T N -0.165 114.530 114.554 0.235 0.000 2.853 31 T HA 0.558 4.908 4.350 -0.000 0.000 0.311 31 T C -1.851 172.903 174.700 0.091 0.000 1.307 31 T CA -0.793 61.319 62.100 0.020 0.000 1.019 31 T CB 1.598 70.269 68.868 -0.328 0.000 1.264 31 T HN 0.751 nan 8.240 nan 0.000 0.497 32 K N 1.551 121.978 120.400 0.045 0.000 2.244 32 K HA 0.835 5.155 4.320 -0.000 0.000 0.260 32 K C -0.927 175.717 176.600 0.072 0.000 0.951 32 K CA -0.786 55.558 56.287 0.096 0.000 0.826 32 K CB 1.943 34.474 32.500 0.052 0.000 1.108 32 K HN 0.679 nan 8.250 nan 0.000 0.433 33 A N 1.118 124.038 122.820 0.166 0.000 2.594 33 A HA 0.387 4.707 4.320 -0.000 0.000 0.291 33 A C 0.557 178.239 177.584 0.163 0.000 1.105 33 A CA -0.770 51.317 52.037 0.083 0.000 0.694 33 A CB 0.832 19.787 19.000 -0.076 0.000 1.291 33 A HN 0.516 nan 8.150 nan 0.000 0.410 34 V N -1.727 118.229 119.914 0.071 0.000 2.667 34 V HA 0.220 4.339 4.120 -0.000 0.000 0.252 34 V C 0.299 176.461 176.094 0.113 0.000 1.065 34 V CA 2.100 64.445 62.300 0.075 0.000 1.083 34 V CB -1.181 30.659 31.823 0.027 0.000 0.692 34 V HN 1.030 nan 8.190 nan 0.000 0.468 35 D N -2.614 117.834 120.400 0.080 0.000 2.665 35 D HA 0.595 5.235 4.640 -0.000 0.000 0.287 35 D C 0.642 176.867 176.300 -0.125 0.000 1.266 35 D CA -0.060 53.991 54.000 0.085 0.000 0.830 35 D CB 1.143 41.963 40.800 0.033 0.000 1.356 35 D HN 0.142 nan 8.370 nan 0.000 0.437 36 A N -0.082 122.685 122.820 -0.088 0.000 1.933 36 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 36 A C 1.675 179.079 177.584 -0.300 0.000 1.175 36 A CA 1.289 53.125 52.037 -0.334 0.000 0.628 36 A CB -0.659 18.235 19.000 -0.177 0.000 0.814 36 A HN 0.553 nan 8.150 nan 0.000 0.444 37 E N -0.316 119.770 120.200 -0.190 0.000 2.077 37 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 37 E C 2.115 178.579 176.600 -0.227 0.000 0.989 37 E CA 1.749 58.046 56.400 -0.171 0.000 0.800 37 E CB -0.729 28.904 29.700 -0.112 0.000 0.746 37 E HN 0.597 nan 8.360 nan 0.000 0.452 38 T N 1.397 115.813 114.554 -0.229 0.000 2.746 38 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 38 T C 1.985 176.462 174.700 -0.373 0.000 1.039 38 T CA 1.455 63.407 62.100 -0.246 0.000 1.142 38 T CB -0.197 68.564 68.868 -0.178 0.000 0.866 38 T HN 0.264 nan 8.240 nan 0.000 0.444 39 A N 1.273 123.779 122.820 -0.524 0.000 1.933 39 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 39 A C 2.218 179.293 177.584 -0.848 0.000 1.175 39 A CA 1.826 53.404 52.037 -0.765 0.000 0.628 39 A CB -0.578 17.822 19.000 -1.001 0.000 0.814 39 A HN 0.613 nan 8.150 nan 0.000 0.444 40 E N -0.275 119.509 120.200 -0.693 0.000 2.051 40 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 40 E C 1.807 178.081 176.600 -0.542 0.000 0.991 40 E CA 1.486 57.419 56.400 -0.779 0.000 0.799 40 E CB -0.038 29.433 29.700 -0.382 0.000 0.748 40 E HN 0.334 nan 8.360 nan 0.000 0.449 41 K N 0.600 120.763 120.400 -0.395 0.000 2.057 41 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 41 K C 1.854 178.306 176.600 -0.247 0.000 1.049 41 K CA 1.350 57.469 56.287 -0.281 0.000 0.931 41 K CB -0.743 31.628 32.500 -0.214 0.000 0.714 41 K HN 0.237 nan 8.250 nan 0.000 0.440 42 A N -0.021 122.610 122.820 -0.315 0.000 1.930 42 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 42 A C 1.969 179.487 177.584 -0.110 0.000 1.175 42 A CA 1.244 53.125 52.037 -0.260 0.000 0.627 42 A CB -0.650 18.105 19.000 -0.408 0.000 0.815 42 A HN 0.197 nan 8.150 nan 0.000 0.443 43 F N 0.232 120.071 119.950 -0.184 0.000 2.163 43 F HA -0.018 4.509 4.527 -0.000 0.000 0.297 43 F C 2.262 178.142 175.800 0.133 0.000 1.094 43 F CA 1.376 59.355 58.000 -0.035 0.000 1.290 43 F CB -0.481 38.431 39.000 -0.148 0.000 1.017 43 F HN 0.125 nan 8.300 nan 0.000 0.483 44 K N -0.077 120.317 120.400 -0.010 0.000 2.057 44 K HA -0.219 4.100 4.320 -0.000 0.000 0.206 44 K C 2.150 178.806 176.600 0.094 0.000 1.050 44 K CA 1.362 57.609 56.287 -0.067 0.000 0.935 44 K CB -0.318 31.944 32.500 -0.396 0.000 0.715 44 K HN 0.315 nan 8.250 nan 0.000 0.439 45 Q N 0.149 119.981 119.800 0.053 0.000 2.020 45 Q HA -0.234 4.105 4.340 -0.000 0.000 0.202 45 Q C 2.113 178.187 176.000 0.124 0.000 0.982 45 Q CA 1.622 57.461 55.803 0.060 0.000 0.838 45 Q CB -0.221 28.527 28.738 0.018 0.000 0.899 45 Q HN 0.367 nan 8.270 nan 0.000 0.423 46 Y N 0.579 120.931 120.300 0.087 0.000 2.114 46 Y HA -0.287 4.262 4.550 -0.000 0.000 0.282 46 Y C 2.017 177.993 175.900 0.126 0.000 1.165 46 Y CA 1.990 60.159 58.100 0.115 0.000 1.148 46 Y CB -0.707 37.867 38.460 0.189 0.000 0.972 46 Y HN 0.221 nan 8.280 nan 0.000 0.504 47 A N 0.860 123.751 122.820 0.117 0.000 1.858 47 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 47 A C 2.364 179.923 177.584 -0.042 0.000 1.190 47 A CA 1.920 53.961 52.037 0.007 0.000 0.617 47 A CB -1.342 17.836 19.000 0.295 0.000 0.827 47 A HN 0.722 nan 8.150 nan 0.000 0.443 48 N N -0.096 118.635 118.700 0.051 0.000 2.069 48 N HA -0.219 4.520 4.740 -0.000 0.000 0.191 48 N C 1.042 176.533 175.510 -0.032 0.000 1.031 48 N CA 1.903 54.966 53.050 0.021 0.000 0.852 48 N CB -0.371 38.142 38.487 0.044 0.000 1.018 48 N HN 0.367 nan 8.380 nan 0.000 0.423 49 D N 0.712 121.083 120.400 -0.048 0.000 2.190 49 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 49 D C 0.918 177.158 176.300 -0.099 0.000 0.992 49 D CA 0.896 54.860 54.000 -0.060 0.000 0.854 49 D CB -0.438 40.337 40.800 -0.042 0.000 0.936 49 D HN 0.360 nan 8.370 nan 0.000 0.462 50 N N -0.331 118.261 118.700 -0.180 0.000 2.314 50 N HA 0.096 4.836 4.740 -0.000 0.000 0.200 50 N C 0.956 176.390 175.510 -0.126 0.000 1.135 50 N CA 0.627 53.560 53.050 -0.195 0.000 0.835 50 N CB 1.072 39.335 38.487 -0.374 0.000 0.989 50 N HN 0.171 nan 8.380 nan 0.000 0.478 51 G N 0.531 109.280 108.800 -0.085 0.000 2.176 51 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 51 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 51 G C -0.194 174.678 174.900 -0.046 0.000 1.024 51 G CA 0.113 45.182 45.100 -0.051 0.000 0.755 51 G HN 0.184 nan 8.290 nan 0.000 0.507 52 V N 1.068 120.950 119.914 -0.054 0.000 2.384 52 V HA 0.582 4.702 4.120 -0.000 0.000 0.287 52 V C -0.499 175.603 176.094 0.014 0.000 1.020 52 V CA -0.792 61.481 62.300 -0.044 0.000 0.850 52 V CB 1.774 33.547 31.823 -0.084 0.000 0.987 52 V HN 0.310 nan 8.190 nan 0.000 0.436 53 D N 3.345 123.759 120.400 0.023 0.000 2.879 53 D HA 0.734 5.373 4.640 -0.000 0.000 0.236 53 D C 0.112 176.443 176.300 0.052 0.000 1.171 53 D CA -0.068 53.988 54.000 0.094 0.000 0.868 53 D CB 3.014 43.866 40.800 0.086 0.000 1.598 53 D HN 0.762 nan 8.370 nan 0.000 0.497 54 G N -0.187 108.673 108.800 0.099 0.000 2.450 54 G HA2 0.442 4.402 3.960 -0.000 0.000 0.273 54 G HA3 0.442 4.402 3.960 -0.000 0.000 0.273 54 G C -1.164 173.801 174.900 0.109 0.000 1.221 54 G CA -0.326 44.787 45.100 0.022 0.000 0.900 54 G HN 0.437 nan 8.290 nan 0.000 0.483 55 V N -2.682 117.233 119.914 0.003 0.000 2.532 55 V HA 0.888 5.008 4.120 -0.000 0.000 0.295 55 V C -0.982 175.112 176.094 0.001 0.000 1.041 55 V CA -0.988 61.382 62.300 0.115 0.000 0.926 55 V CB 1.359 33.224 31.823 0.069 0.000 0.992 55 V HN 0.660 nan 8.190 nan 0.000 0.457 56 W N 1.412 122.758 121.300 0.078 0.000 2.799 56 W HA 0.812 5.472 4.660 0.000 0.000 0.349 56 W C 0.122 176.716 176.519 0.125 0.000 1.100 56 W CA -0.118 57.299 57.345 0.119 0.000 1.174 56 W CB 2.285 31.838 29.460 0.156 0.000 1.427 56 W HN 0.952 nan 8.180 nan 0.000 0.547 57 T N -1.000 113.796 114.554 0.402 0.000 2.896 57 T HA 0.674 5.023 4.350 -0.000 0.000 0.297 57 T C -1.962 172.953 174.700 0.359 0.000 1.108 57 T CA -0.714 61.555 62.100 0.281 0.000 1.004 57 T CB 2.272 71.220 68.868 0.133 0.000 1.159 57 T HN 0.385 nan 8.240 nan 0.000 0.499 58 Y N 0.828 121.155 120.300 0.045 0.000 2.470 58 Y HA 0.609 5.159 4.550 -0.000 0.000 0.341 58 Y C -1.948 173.861 175.900 -0.152 0.000 1.021 58 Y CA -1.330 56.645 58.100 -0.209 0.000 1.025 58 Y CB 2.164 40.381 38.460 -0.405 0.000 1.266 58 Y HN 0.860 nan 8.280 nan 0.000 0.448 59 D N 3.946 123.778 120.400 -0.945 0.000 2.425 59 D HA 0.166 4.806 4.640 -0.000 0.000 0.240 59 D C 0.020 175.657 176.300 -1.105 0.000 1.080 59 D CA -0.153 53.403 54.000 -0.740 0.000 0.836 59 D CB 1.644 42.233 40.800 -0.351 0.000 1.125 59 D HN 0.808 nan 8.370 nan 0.000 0.525 60 D N 2.475 122.366 120.400 -0.849 0.000 2.269 60 D HA -0.026 4.614 4.640 -0.000 0.000 0.208 60 D C 1.717 177.896 176.300 -0.202 0.000 0.963 60 D CA 1.115 54.853 54.000 -0.437 0.000 0.864 60 D CB 0.411 41.185 40.800 -0.043 0.000 0.936 60 D HN 0.431 nan 8.370 nan 0.000 0.505 61 A N -0.503 122.193 122.820 -0.206 0.000 1.930 61 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 61 A C 2.231 179.748 177.584 -0.111 0.000 1.175 61 A CA 2.069 54.035 52.037 -0.118 0.000 0.627 61 A CB -0.716 18.225 19.000 -0.098 0.000 0.815 61 A HN 0.386 nan 8.150 nan 0.000 0.443 62 T N -4.965 109.499 114.554 -0.149 0.000 3.054 62 T HA 0.187 4.536 4.350 -0.000 0.000 0.255 62 T C 0.360 175.018 174.700 -0.070 0.000 1.035 62 T CA 0.343 62.383 62.100 -0.100 0.000 0.941 62 T CB 0.060 68.875 68.868 -0.089 0.000 1.026 62 T HN 0.275 nan 8.240 nan 0.000 0.533 63 K N 1.584 121.931 120.400 -0.088 0.000 3.077 63 K HA -0.112 4.208 4.320 -0.000 0.000 0.264 63 K C -0.643 176.120 176.600 0.272 0.000 1.008 63 K CA 0.742 57.108 56.287 0.132 0.000 0.740 63 K CB -2.795 29.687 32.500 -0.031 0.000 1.273 63 K HN 0.607 nan 8.250 nan 0.000 0.477 64 T N 0.484 115.066 114.554 0.048 0.000 2.848 64 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 64 T C -0.089 174.681 174.700 0.117 0.000 0.995 64 T CA -0.534 61.655 62.100 0.149 0.000 0.970 64 T CB 0.833 69.730 68.868 0.048 0.000 0.976 64 T HN 0.065 nan 8.240 nan 0.000 0.441 65 F N 1.421 121.575 119.950 0.340 0.000 2.425 65 F HA 0.633 5.159 4.527 -0.001 0.000 0.331 65 F C 0.967 176.828 175.800 0.101 0.000 1.085 65 F CA -0.601 57.612 58.000 0.354 0.000 1.028 65 F CB 1.917 41.179 39.000 0.437 0.000 1.177 65 F HN 0.367 nan 8.300 nan 0.000 0.487 66 T N 2.105 116.823 114.554 0.273 0.000 2.886 66 T HA 0.543 4.893 4.350 -0.000 0.000 0.292 66 T C -1.416 173.137 174.700 -0.245 0.000 1.012 66 T CA -0.651 61.449 62.100 0.000 0.000 0.982 66 T CB 1.978 70.838 68.868 -0.014 0.000 1.018 66 T HN 0.448 nan 8.240 nan 0.000 0.451 67 V N 2.807 122.423 119.914 -0.497 0.000 2.604 67 V HA 0.723 4.843 4.120 -0.000 0.000 0.305 67 V C -0.821 174.996 176.094 -0.462 0.000 1.043 67 V CA -0.222 61.525 62.300 -0.922 0.000 0.888 67 V CB 2.089 32.928 31.823 -1.641 0.000 0.995 67 V HN 0.991 nan 8.190 nan 0.000 0.429 68 T N 6.050 120.388 114.554 -0.361 0.000 2.786 68 T HA 0.352 4.702 4.350 -0.000 0.000 0.283 68 T C -0.401 174.198 174.700 -0.168 0.000 0.992 68 T CA -0.179 61.804 62.100 -0.194 0.000 0.954 68 T CB 1.149 69.949 68.868 -0.113 0.000 0.934 68 T HN 0.862 nan 8.240 nan 0.000 0.440 69 E N 3.470 123.590 120.200 -0.133 0.000 2.373 69 E HA 0.206 4.556 4.350 -0.000 0.000 0.267 69 E C -0.378 176.190 176.600 -0.054 0.000 1.032 69 E CA -0.495 55.850 56.400 -0.091 0.000 0.889 69 E CB 0.487 30.142 29.700 -0.074 0.000 0.984 69 E HN 0.355 nan 8.360 nan 0.000 0.425 70 M N 4.609 124.191 119.600 -0.031 0.000 2.149 70 M HA 0.162 4.641 4.480 -0.000 0.000 0.342 70 M C -0.453 175.841 176.300 -0.010 0.000 1.068 70 M CA -0.873 54.419 55.300 -0.013 0.000 0.991 70 M CB 1.033 33.635 32.600 0.003 0.000 1.596 70 M HN 0.406 nan 8.290 nan 0.000 0.439 71 V N 1.855 121.762 119.914 -0.011 0.000 2.715 71 V HA 0.377 4.496 4.120 -0.000 0.000 0.299 71 V C 0.228 176.320 176.094 -0.004 0.000 1.054 71 V CA -0.046 62.249 62.300 -0.009 0.000 1.077 71 V CB 0.605 32.422 31.823 -0.011 0.000 0.972 71 V HN 0.847 nan 8.190 nan 0.000 0.484 72 T N 5.459 120.011 114.554 -0.003 0.000 2.853 72 T HA 0.461 4.811 4.350 -0.000 0.000 0.317 72 T C -0.151 174.548 174.700 -0.001 0.000 1.059 72 T CA -0.219 61.881 62.100 -0.000 0.000 0.954 72 T CB 0.251 69.119 68.868 0.001 0.000 0.994 72 T HN 1.098 nan 8.240 nan 0.000 0.479 73 E N 2.205 122.404 120.200 -0.001 0.000 2.232 73 E HA 0.701 5.051 4.350 -0.000 0.000 0.264 73 E C -0.297 176.303 176.600 -0.000 0.000 0.973 73 E CA -1.039 55.360 56.400 -0.001 0.000 0.849 73 E CB 1.205 30.904 29.700 -0.002 0.000 1.198 73 E HN 0.316 nan 8.360 nan 0.000 0.407 74 V N -1.646 118.267 119.914 -0.001 0.000 2.881 74 V HA 0.656 4.775 4.120 -0.000 0.000 0.316 74 V C -2.391 173.703 176.094 -0.000 0.000 1.070 74 V CA -2.421 59.879 62.300 0.000 0.000 0.976 74 V CB 0.653 32.476 31.823 -0.000 0.000 1.038 74 V HN 0.730 nan 8.190 nan 0.000 0.446 75 P HA 0.302 nan 4.420 nan 0.000 0.270 75 P C -0.506 176.794 177.300 -0.000 0.000 1.223 75 P CA -0.085 63.016 63.100 0.000 0.000 0.785 75 P CB 1.044 32.745 31.700 0.001 0.000 0.923 76 V N 0.554 120.468 119.914 -0.000 0.000 2.575 76 V HA 0.515 4.635 4.120 -0.000 0.000 0.281 76 V C 0.086 176.180 176.094 -0.000 0.000 1.087 76 V CA -0.313 61.987 62.300 -0.000 0.000 1.193 76 V CB -0.163 31.659 31.823 -0.001 0.000 1.426 76 V HN 0.745 nan 8.190 nan 0.000 0.623 77 A N 0.000 122.820 122.820 -0.000 0.000 2.254 77 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 77 A CA 0.000 52.037 52.037 0.000 0.000 0.836 77 A CB 0.000 19.000 19.000 0.000 0.000 0.831 77 A HN 0.000 nan 8.150 nan 0.000 0.486