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 1y39_1_A DATA FIRST_RESID 2 DATA SEQUENCE TFITKTPPAA VLLKKAAGIE SGSGEPNRNK VATIKRDKVR EIAELKMPDL DATA SEQUENCE NAASIEAAMR MIEGTARNMG IVVE 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 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.618 174.700 -0.137 0.000 0.000 2 T CA 0.000 62.035 62.100 -0.108 0.000 0.000 2 T CB 0.000 68.753 68.868 -0.192 0.000 0.000 3 F N 2.902 122.852 119.950 -0.000 0.000 2.413 3 F HA 0.493 5.020 4.527 -0.000 0.000 0.359 3 F C 0.818 176.618 175.800 -0.000 0.000 1.122 3 F CA -1.448 56.552 58.000 -0.000 0.000 1.160 3 F CB 0.734 39.734 39.000 -0.000 0.000 1.146 3 F HN 0.311 nan 8.300 nan 0.000 0.514 4 I N 1.581 122.271 120.570 0.200 0.000 2.421 4 I HA 0.221 4.391 4.170 0.000 0.000 0.291 4 I C -0.033 176.145 176.117 0.102 0.000 1.089 4 I CA 0.164 61.533 61.300 0.115 0.000 1.354 4 I CB 0.188 38.229 38.000 0.069 0.000 1.413 4 I HN 0.312 nan 8.210 nan 0.000 0.513 5 T N 6.217 120.815 114.554 0.072 0.000 2.727 5 T HA 0.247 4.597 4.350 0.000 0.000 0.298 5 T C 0.039 174.757 174.700 0.030 0.000 0.942 5 T CA -0.486 61.639 62.100 0.042 0.000 0.997 5 T CB 0.219 69.105 68.868 0.030 0.000 0.917 5 T HN 0.599 nan 8.240 nan 0.000 0.487 6 K N 3.217 123.632 120.400 0.025 0.000 2.201 6 K HA 0.345 4.665 4.320 0.000 0.000 0.278 6 K C 0.709 177.316 176.600 0.011 0.000 1.027 6 K CA -0.587 55.712 56.287 0.019 0.000 0.909 6 K CB 0.656 33.167 32.500 0.019 0.000 1.062 6 K HN 0.679 nan 8.250 nan 0.000 0.465 7 T N 1.791 116.351 114.554 0.010 0.000 2.882 7 T HA 0.344 4.694 4.350 0.000 0.000 0.287 7 T C -2.330 172.373 174.700 0.005 0.000 1.014 7 T CA -1.706 60.398 62.100 0.007 0.000 1.049 7 T CB 0.954 69.826 68.868 0.007 0.000 1.001 7 T HN 0.324 nan 8.240 nan 0.000 0.525 8 P HA 0.275 nan 4.420 nan 0.000 0.269 8 P C -2.470 174.832 177.300 0.003 0.000 1.215 8 P CA -1.144 61.958 63.100 0.002 0.000 0.780 8 P CB -0.647 31.054 31.700 0.001 0.000 0.898 9 P HA -0.064 nan 4.420 nan 0.000 0.267 9 P C 0.561 177.863 177.300 0.002 0.000 1.200 9 P CA 0.391 63.493 63.100 0.003 0.000 0.772 9 P CB 0.328 32.030 31.700 0.003 0.000 0.855 10 A N 3.647 126.469 122.820 0.003 0.000 1.917 10 A HA -0.232 4.088 4.320 0.000 0.000 0.219 10 A C 2.116 179.701 177.584 0.002 0.000 1.182 10 A CA 2.364 54.403 52.037 0.002 0.000 0.633 10 A CB -1.661 17.340 19.000 0.002 0.000 0.819 10 A HN 0.568 nan 8.150 nan 0.000 0.448 11 A N -0.453 122.368 122.820 0.002 0.000 1.849 11 A HA -0.106 4.214 4.320 0.000 0.000 0.217 11 A C 2.430 180.015 177.584 0.001 0.000 1.202 11 A CA 2.394 54.431 52.037 0.001 0.000 0.629 11 A CB -1.396 17.605 19.000 0.001 0.000 0.834 11 A HN 1.183 nan 8.150 nan 0.000 0.447 12 V N 0.067 119.982 119.914 0.001 0.000 2.332 12 V HA -0.233 3.887 4.120 0.000 0.000 0.248 12 V C 2.316 178.410 176.094 0.000 0.000 1.055 12 V CA 2.347 64.647 62.300 0.001 0.000 1.038 12 V CB -0.581 31.242 31.823 0.000 0.000 0.651 12 V HN 0.540 nan 8.190 nan 0.000 0.450 13 L N -0.718 120.505 121.223 0.001 0.000 2.081 13 L HA -0.216 4.124 4.340 0.000 0.000 0.212 13 L C 2.573 179.444 176.870 0.001 0.000 1.080 13 L CA 2.025 56.866 54.840 0.001 0.000 0.754 13 L CB -0.461 41.598 42.059 0.001 0.000 0.893 13 L HN 0.375 nan 8.230 nan 0.000 0.433 14 L N -0.649 120.574 121.223 0.001 0.000 2.005 14 L HA -0.223 4.117 4.340 0.000 0.000 0.207 14 L C 2.653 179.523 176.870 0.000 0.000 1.072 14 L CA 1.388 56.228 54.840 0.001 0.000 0.744 14 L CB -0.405 41.654 42.059 0.001 0.000 0.895 14 L HN 0.166 nan 8.230 nan 0.000 0.433 15 K N 0.074 120.475 120.400 0.000 0.000 2.074 15 K HA -0.284 4.036 4.320 0.000 0.000 0.209 15 K C 2.095 178.695 176.600 -0.000 0.000 1.048 15 K CA 1.758 58.045 56.287 0.000 0.000 0.926 15 K CB -0.167 32.333 32.500 0.000 0.000 0.713 15 K HN 0.056 nan 8.250 nan 0.000 0.444 16 K N 1.179 121.579 120.400 -0.000 0.000 2.001 16 K HA -0.177 4.143 4.320 0.000 0.000 0.214 16 K C 1.976 178.576 176.600 -0.000 0.000 1.050 16 K CA 1.798 58.085 56.287 -0.000 0.000 0.934 16 K CB -0.428 32.072 32.500 -0.000 0.000 0.718 16 K HN 0.143 nan 8.250 nan 0.000 0.443 17 A N 0.086 122.906 122.820 -0.000 0.000 2.019 17 A HA -0.013 4.307 4.320 0.000 0.000 0.219 17 A C 2.207 179.791 177.584 -0.000 0.000 1.164 17 A CA 1.875 53.912 52.037 -0.000 0.000 0.644 17 A CB -0.771 18.229 19.000 0.000 0.000 0.805 17 A HN 0.493 nan 8.150 nan 0.000 0.449 18 A N -1.627 121.193 122.820 -0.000 0.000 2.132 18 A HA 0.421 4.741 4.320 0.000 0.000 0.213 18 A C 1.684 179.268 177.584 -0.000 0.000 1.154 18 A CA 1.110 53.147 52.037 -0.000 0.000 0.753 18 A CB -0.824 18.176 19.000 0.000 0.000 0.826 18 A HN 1.910 nan 8.150 nan 0.000 0.469 19 G N 0.194 108.994 108.800 -0.000 0.000 2.324 19 G HA2 -0.167 3.793 3.960 0.000 0.000 0.292 19 G HA3 -0.167 3.793 3.960 0.000 0.000 0.292 19 G C -0.107 174.793 174.900 -0.000 0.000 1.079 19 G CA 0.445 45.545 45.100 -0.000 0.000 1.026 19 G HN 1.471 nan 8.290 nan 0.000 0.506 20 I N -4.343 116.227 120.570 -0.000 0.000 2.686 20 I HA 0.604 4.774 4.170 0.000 0.000 0.295 20 I C 0.719 176.835 176.117 -0.000 0.000 1.114 20 I CA -1.300 60.000 61.300 -0.000 0.000 1.038 20 I CB 1.878 39.878 38.000 -0.000 0.000 1.238 20 I HN -0.023 nan 8.210 nan 0.000 0.420 21 E N 2.456 122.656 120.200 -0.000 0.000 2.072 21 E HA 0.026 4.376 4.350 0.000 0.000 0.190 21 E C 0.067 176.667 176.600 -0.000 0.000 0.982 21 E CA 0.995 57.394 56.400 -0.000 0.000 0.803 21 E CB 0.408 30.108 29.700 -0.000 0.000 0.755 21 E HN 0.772 nan 8.360 nan 0.000 0.453 22 S N -1.657 114.043 115.700 -0.000 0.000 2.595 22 S HA 0.576 5.046 4.470 0.000 0.000 0.281 22 S C -0.218 174.382 174.600 0.000 0.000 1.117 22 S CA -0.536 57.664 58.200 0.000 0.000 0.873 22 S CB 1.980 65.180 63.200 0.000 0.000 1.108 22 S HN 0.263 nan 8.310 nan 0.000 0.477 23 G N 0.736 109.536 108.800 0.000 0.000 2.537 23 G HA2 0.465 4.425 3.960 0.000 0.000 0.273 23 G HA3 0.465 4.425 3.960 0.000 0.000 0.273 23 G C -0.058 174.842 174.900 0.000 0.000 1.189 23 G CA -0.316 44.784 45.100 0.000 0.000 0.881 23 G HN 0.613 nan 8.290 nan 0.000 0.535 24 S N -1.019 114.682 115.700 0.000 0.000 2.572 24 S HA 0.341 4.811 4.470 0.000 0.000 0.279 24 S C 1.628 176.228 174.600 0.000 0.000 1.341 24 S CA 0.237 58.437 58.200 0.000 0.000 1.043 24 S CB 0.858 64.058 63.200 0.000 0.000 0.887 24 S HN 0.876 nan 8.310 nan 0.000 0.516 25 G N 2.409 111.210 108.800 0.000 0.000 2.777 25 G HA2 0.162 4.122 3.960 0.000 0.000 0.211 25 G HA3 0.162 4.122 3.960 0.000 0.000 0.211 25 G C -0.316 174.584 174.900 0.000 0.000 1.149 25 G CA -0.024 45.077 45.100 0.000 0.000 0.785 25 G HN 0.706 nan 8.290 nan 0.000 0.536 26 E N -0.028 120.172 120.200 0.000 0.000 2.914 26 E HA 0.283 4.633 4.350 0.000 0.000 0.246 26 E C -2.110 174.490 176.600 0.000 0.000 1.146 26 E CA -1.637 54.764 56.400 0.000 0.000 0.803 26 E CB 2.232 31.932 29.700 0.000 0.000 1.409 26 E HN -0.029 nan 8.360 nan 0.000 0.392 27 P HA -0.230 nan 4.420 nan 0.000 0.217 27 P C 0.894 178.195 177.300 0.000 0.000 1.148 27 P CA 1.229 64.329 63.100 0.000 0.000 0.828 27 P CB 0.239 31.940 31.700 0.001 0.000 0.783 28 N N -0.486 118.214 118.700 0.000 0.000 2.251 28 N HA -0.068 4.672 4.740 0.000 0.000 0.181 28 N C 1.656 177.166 175.510 0.000 0.000 1.019 28 N CA 1.079 54.129 53.050 0.000 0.000 0.862 28 N CB -0.653 37.835 38.487 0.000 0.000 0.992 28 N HN 0.160 nan 8.380 nan 0.000 0.429 29 R N 0.062 120.562 120.500 0.000 0.000 2.066 29 R HA 0.144 4.484 4.340 0.000 0.000 0.224 29 R C 0.038 176.338 176.300 0.000 0.000 1.122 29 R CA 0.662 56.762 56.100 0.000 0.000 0.974 29 R CB -0.205 30.096 30.300 0.000 0.000 0.871 29 R HN 0.257 nan 8.270 nan 0.000 0.435 30 N N 1.344 120.044 118.700 0.000 0.000 2.511 30 N HA 0.126 4.866 4.740 0.000 0.000 0.249 30 N C -1.385 174.126 175.510 0.000 0.000 0.971 30 N CA -0.351 52.699 53.050 0.000 0.000 0.938 30 N CB 1.364 39.851 38.487 0.000 0.000 1.131 30 N HN -0.245 nan 8.380 nan 0.000 0.505 31 K N 1.387 121.787 120.400 0.000 0.000 2.285 31 K HA 0.119 4.439 4.320 0.000 0.000 0.286 31 K C 0.719 177.319 176.600 0.000 0.000 1.072 31 K CA -0.330 55.957 56.287 0.000 0.000 0.913 31 K CB 1.132 33.632 32.500 0.000 0.000 1.067 31 K HN 0.290 nan 8.250 nan 0.000 0.479 32 V N 1.603 121.517 119.914 0.000 0.000 2.548 32 V HA 0.163 4.283 4.120 0.000 0.000 0.249 32 V C 0.342 176.436 176.094 0.000 0.000 1.055 32 V CA 1.978 64.278 62.300 0.000 0.000 1.065 32 V CB -0.020 31.803 31.823 0.000 0.000 0.681 32 V HN 0.785 nan 8.190 nan 0.000 0.462 33 A N -0.928 121.892 122.820 0.000 0.000 2.536 33 A HA 0.709 5.029 4.320 0.000 0.000 0.293 33 A C -0.336 177.248 177.584 0.000 0.000 1.119 33 A CA 0.134 52.171 52.037 0.000 0.000 0.654 33 A CB 1.250 20.250 19.000 0.000 0.000 1.291 33 A HN 0.705 nan 8.150 nan 0.000 0.439 34 T N -0.923 113.631 114.554 0.000 0.000 2.971 34 T HA 0.696 5.046 4.350 0.000 0.000 0.304 34 T C -0.283 174.417 174.700 0.000 0.000 1.038 34 T CA 0.051 62.151 62.100 0.000 0.000 1.007 34 T CB 0.471 69.339 68.868 0.000 0.000 1.055 34 T HN 1.692 nan 8.240 nan 0.000 0.451 35 I N -0.582 119.988 120.570 0.000 0.000 3.617 35 I HA 0.771 4.941 4.170 0.000 0.000 0.283 35 I C -0.641 175.476 176.117 0.000 0.000 1.160 35 I CA -1.685 59.615 61.300 0.000 0.000 1.084 35 I CB 1.600 39.601 38.000 0.000 0.000 1.365 35 I HN 0.503 nan 8.210 nan 0.000 0.494 36 K N 0.078 120.478 120.400 0.000 0.000 2.306 36 K HA 0.524 4.844 4.320 0.000 0.000 0.236 36 K C 0.563 177.163 176.600 0.001 0.000 1.013 36 K CA -0.838 55.450 56.287 0.000 0.000 0.857 36 K CB 2.163 34.663 32.500 0.000 0.000 1.214 36 K HN 0.458 nan 8.250 nan 0.000 0.449 37 R N 0.837 121.337 120.500 0.001 0.000 2.075 37 R HA -0.122 4.218 4.340 0.000 0.000 0.232 37 R C 0.822 177.123 176.300 0.001 0.000 1.126 37 R CA 1.797 57.897 56.100 0.001 0.000 0.963 37 R CB -0.320 29.980 30.300 0.001 0.000 0.858 37 R HN 0.654 nan 8.270 nan 0.000 0.435 38 D N 0.530 120.930 120.400 0.001 0.000 2.311 38 D HA -0.103 4.537 4.640 0.000 0.000 0.212 38 D C 1.629 177.929 176.300 0.001 0.000 0.972 38 D CA 0.894 54.894 54.000 0.001 0.000 0.887 38 D CB 0.161 40.961 40.800 0.001 0.000 0.915 38 D HN 0.025 nan 8.370 nan 0.000 0.497 39 K N -0.082 120.318 120.400 0.001 0.000 2.202 39 K HA 0.103 4.423 4.320 0.000 0.000 0.201 39 K C 2.025 178.626 176.600 0.001 0.000 1.051 39 K CA 0.203 56.490 56.287 0.001 0.000 0.977 39 K CB -0.320 32.180 32.500 0.001 0.000 0.792 39 K HN 0.104 nan 8.250 nan 0.000 0.469 40 V N 1.455 121.369 119.914 0.001 0.000 2.515 40 V HA -0.203 3.918 4.120 0.000 0.000 0.250 40 V C 2.490 178.585 176.094 0.001 0.000 1.058 40 V CA 1.456 63.757 62.300 0.001 0.000 1.064 40 V CB -0.460 31.363 31.823 0.001 0.000 0.675 40 V HN 0.193 nan 8.190 nan 0.000 0.461 41 R N 0.703 121.204 120.500 0.001 0.000 2.082 41 R HA -0.193 4.147 4.340 0.000 0.000 0.234 41 R C 2.300 178.601 176.300 0.001 0.000 1.136 41 R CA 2.174 58.275 56.100 0.001 0.000 0.935 41 R CB -0.430 29.870 30.300 0.001 0.000 0.842 41 R HN 0.622 nan 8.270 nan 0.000 0.430 42 E N -0.302 119.899 120.200 0.001 0.000 2.077 42 E HA -0.194 4.156 4.350 0.000 0.000 0.193 42 E C 2.073 178.674 176.600 0.002 0.000 0.989 42 E CA 1.541 57.942 56.400 0.001 0.000 0.800 42 E CB -0.185 29.515 29.700 0.001 0.000 0.746 42 E HN 0.398 nan 8.360 nan 0.000 0.452 43 I N 1.167 121.738 120.570 0.001 0.000 2.179 43 I HA -0.269 3.901 4.170 0.000 0.000 0.242 43 I C 2.591 178.710 176.117 0.002 0.000 1.088 43 I CA 1.006 62.307 61.300 0.002 0.000 1.357 43 I CB -0.375 37.626 38.000 0.001 0.000 1.051 43 I HN 0.083 nan 8.210 nan 0.000 0.409 44 A N 0.458 123.280 122.820 0.002 0.000 1.933 44 A HA -0.205 4.115 4.320 0.000 0.000 0.218 44 A C 2.203 179.789 177.584 0.003 0.000 1.175 44 A CA 1.582 53.620 52.037 0.002 0.000 0.628 44 A CB -0.516 18.486 19.000 0.002 0.000 0.814 44 A HN 0.453 nan 8.150 nan 0.000 0.444 45 E N -0.740 119.462 120.200 0.002 0.000 2.047 45 E HA -0.165 4.185 4.350 0.000 0.000 0.191 45 E C 1.999 178.601 176.600 0.003 0.000 0.987 45 E CA 1.210 57.611 56.400 0.003 0.000 0.799 45 E CB -0.282 29.420 29.700 0.002 0.000 0.752 45 E HN 0.520 nan 8.360 nan 0.000 0.449 46 L N 1.734 122.959 121.223 0.003 0.000 1.994 46 L HA -0.166 4.174 4.340 0.000 0.000 0.208 46 L C 2.121 178.993 176.870 0.004 0.000 1.071 46 L CA 1.895 56.737 54.840 0.003 0.000 0.745 46 L CB -0.236 41.825 42.059 0.003 0.000 0.892 46 L HN -0.147 nan 8.230 nan 0.000 0.431 47 K N -0.957 119.446 120.400 0.004 0.000 2.504 47 K HA -0.131 4.189 4.320 0.000 0.000 0.195 47 K C 1.892 178.495 176.600 0.005 0.000 1.036 47 K CA 0.903 57.193 56.287 0.005 0.000 0.984 47 K CB -0.241 32.261 32.500 0.004 0.000 0.788 47 K HN 0.294 nan 8.250 nan 0.000 0.488 48 M N 1.193 120.796 119.600 0.005 0.000 2.103 48 M HA -0.146 4.334 4.480 0.000 0.000 0.255 48 M C -1.277 175.027 176.300 0.006 0.000 1.074 48 M CA 1.750 57.053 55.300 0.005 0.000 1.090 48 M CB -0.920 31.683 32.600 0.004 0.000 1.325 48 M HN 0.046 nan 8.290 nan 0.000 0.403 49 P HA -0.112 nan 4.420 nan 0.000 0.216 49 P C 0.599 177.904 177.300 0.008 0.000 1.150 49 P CA 1.496 64.601 63.100 0.008 0.000 0.837 49 P CB -0.159 31.547 31.700 0.010 0.000 0.786 50 D N -1.356 119.049 120.400 0.008 0.000 2.234 50 D HA 0.006 4.646 4.640 0.000 0.000 0.205 50 D C 0.995 177.299 176.300 0.006 0.000 0.962 50 D CA 0.489 54.493 54.000 0.008 0.000 0.855 50 D CB -0.482 40.323 40.800 0.008 0.000 0.951 50 D HN 0.144 nan 8.370 nan 0.000 0.500 51 L N 1.085 122.311 121.223 0.005 0.000 2.475 51 L HA 0.132 4.472 4.340 0.000 0.000 0.250 51 L C 1.224 178.097 176.870 0.004 0.000 1.224 51 L CA -0.178 54.665 54.840 0.004 0.000 0.821 51 L CB 0.201 42.262 42.059 0.004 0.000 1.141 51 L HN 0.038 nan 8.230 nan 0.000 0.494 52 N N -0.507 118.195 118.700 0.003 0.000 2.299 52 N HA 0.182 4.922 4.740 0.000 0.000 0.246 52 N C -0.467 175.044 175.510 0.002 0.000 1.254 52 N CA -0.311 52.741 53.050 0.003 0.000 0.879 52 N CB 0.394 38.882 38.487 0.003 0.000 1.214 52 N HN 0.523 nan 8.380 nan 0.000 0.510 53 A N 0.008 122.830 122.820 0.003 0.000 2.322 53 A HA 0.759 5.079 4.320 0.000 0.000 0.269 53 A C 1.264 178.849 177.584 0.002 0.000 1.094 53 A CA 0.058 52.096 52.037 0.002 0.000 0.807 53 A CB 0.624 19.625 19.000 0.002 0.000 1.047 53 A HN 0.334 nan 8.150 nan 0.000 0.487 54 A N 1.375 124.196 122.820 0.002 0.000 1.835 54 A HA 0.275 4.595 4.320 0.000 0.000 0.213 54 A C 1.567 179.152 177.584 0.002 0.000 1.210 54 A CA 1.679 53.717 52.037 0.002 0.000 0.605 54 A CB -0.981 18.020 19.000 0.001 0.000 0.860 54 A HN 1.464 nan 8.150 nan 0.000 0.447 55 S N -1.816 113.885 115.700 0.002 0.000 2.768 55 S HA 0.609 5.079 4.470 0.000 0.000 0.300 55 S C 0.827 175.428 174.600 0.002 0.000 1.122 55 S CA -0.333 57.868 58.200 0.002 0.000 0.995 55 S CB 0.738 63.939 63.200 0.001 0.000 1.195 55 S HN 0.228 nan 8.310 nan 0.000 0.547 56 I N 1.269 121.840 120.570 0.002 0.000 2.716 56 I HA -0.069 4.101 4.170 0.000 0.000 0.259 56 I C 2.163 178.281 176.117 0.002 0.000 1.172 56 I CA 0.555 61.856 61.300 0.002 0.000 1.478 56 I CB -0.387 37.614 38.000 0.002 0.000 1.104 56 I HN 0.679 nan 8.210 nan 0.000 0.439 57 E N 1.828 122.029 120.200 0.001 0.000 2.077 57 E HA -0.214 4.136 4.350 0.000 0.000 0.193 57 E C 2.260 178.860 176.600 0.001 0.000 0.989 57 E CA 1.602 58.003 56.400 0.001 0.000 0.800 57 E CB -0.542 29.158 29.700 0.001 0.000 0.746 57 E HN 0.475 nan 8.360 nan 0.000 0.452 58 A N 1.766 124.587 122.820 0.001 0.000 1.968 58 A HA 0.119 4.439 4.320 0.000 0.000 0.217 58 A C 2.474 180.059 177.584 0.002 0.000 1.169 58 A CA 1.757 53.794 52.037 0.001 0.000 0.638 58 A CB -0.529 18.471 19.000 0.001 0.000 0.812 58 A HN 0.301 nan 8.150 nan 0.000 0.446 59 A N -0.273 122.548 122.820 0.002 0.000 1.877 59 A HA -0.128 4.192 4.320 0.000 0.000 0.216 59 A C 2.238 179.823 177.584 0.002 0.000 1.186 59 A CA 1.801 53.840 52.037 0.002 0.000 0.620 59 A CB -0.544 18.458 19.000 0.002 0.000 0.822 59 A HN 0.508 nan 8.150 nan 0.000 0.443 60 M N -1.793 117.808 119.600 0.002 0.000 2.229 60 M HA -0.114 4.366 4.480 0.000 0.000 0.264 60 M C 2.315 178.615 176.300 0.001 0.000 1.063 60 M CA 1.383 56.684 55.300 0.002 0.000 1.114 60 M CB -0.197 32.404 32.600 0.001 0.000 1.387 60 M HN 0.278 nan 8.290 nan 0.000 0.420 61 R N 0.299 120.799 120.500 0.001 0.000 2.096 61 R HA -0.034 4.306 4.340 0.000 0.000 0.235 61 R C 1.943 178.244 176.300 0.001 0.000 1.127 61 R CA 1.640 57.741 56.100 0.001 0.000 0.968 61 R CB -0.221 30.080 30.300 0.001 0.000 0.861 61 R HN 0.362 nan 8.270 nan 0.000 0.440 62 M N -0.729 118.872 119.600 0.002 0.000 2.123 62 M HA -0.115 4.365 4.480 0.000 0.000 0.263 62 M C 1.683 177.984 176.300 0.002 0.000 1.069 62 M CA 1.114 56.415 55.300 0.002 0.000 1.133 62 M CB -0.199 32.402 32.600 0.002 0.000 1.356 62 M HN 0.046 nan 8.290 nan 0.000 0.415 63 I N 0.769 121.340 120.570 0.002 0.000 2.208 63 I HA -0.249 3.921 4.170 0.000 0.000 0.245 63 I C 2.109 178.227 176.117 0.001 0.000 1.097 63 I CA 1.779 63.080 61.300 0.002 0.000 1.363 63 I CB -1.436 36.565 38.000 0.002 0.000 1.051 63 I HN 0.393 nan 8.210 nan 0.000 0.413 64 E N 0.599 120.800 120.200 0.001 0.000 2.110 64 E HA -0.150 4.200 4.350 0.000 0.000 0.193 64 E C 2.333 178.934 176.600 0.001 0.000 0.988 64 E CA 1.141 57.542 56.400 0.001 0.000 0.804 64 E CB -0.373 29.328 29.700 0.001 0.000 0.745 64 E HN 0.581 nan 8.360 nan 0.000 0.458 65 G N 0.538 109.339 108.800 0.001 0.000 2.422 65 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 65 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 65 G C 1.606 176.507 174.900 0.001 0.000 1.146 65 G CA 1.279 46.379 45.100 0.001 0.000 0.769 65 G HN 0.188 nan 8.290 nan 0.000 0.547 66 T N 1.463 116.018 114.554 0.001 0.000 2.812 66 T HA 0.112 4.462 4.350 0.000 0.000 0.264 66 T C 2.817 177.517 174.700 0.001 0.000 1.042 66 T CA 1.301 63.401 62.100 0.001 0.000 1.140 66 T CB -0.267 68.602 68.868 0.001 0.000 0.870 66 T HN 0.349 nan 8.240 nan 0.000 0.445 67 A N 1.566 124.386 122.820 0.001 0.000 1.898 67 A HA -0.027 4.293 4.320 0.000 0.000 0.216 67 A C 2.331 179.915 177.584 0.001 0.000 1.181 67 A CA 1.219 53.257 52.037 0.001 0.000 0.620 67 A CB -0.513 18.487 19.000 0.001 0.000 0.819 67 A HN 0.318 nan 8.150 nan 0.000 0.442 68 R N -0.534 119.967 120.500 0.001 0.000 2.091 68 R HA -0.144 4.196 4.340 0.000 0.000 0.238 68 R C 1.184 177.485 176.300 0.001 0.000 1.136 68 R CA 1.620 57.720 56.100 0.001 0.000 0.959 68 R CB -0.249 30.051 30.300 0.001 0.000 0.856 68 R HN 0.494 nan 8.270 nan 0.000 0.437 69 N N 0.379 119.079 118.700 0.001 0.000 2.434 69 N HA -0.036 4.704 4.740 0.000 0.000 0.196 69 N C 0.386 175.896 175.510 0.001 0.000 1.183 69 N CA 0.399 53.450 53.050 0.001 0.000 0.849 69 N CB 0.281 38.769 38.487 0.001 0.000 0.992 69 N HN 0.322 nan 8.380 nan 0.000 0.460 70 M N -4.737 114.864 119.600 0.001 0.000 3.017 70 M HA 0.429 4.909 4.480 0.000 0.000 0.423 70 M C 0.704 177.005 176.300 0.001 0.000 1.395 70 M CA -0.277 55.023 55.300 0.001 0.000 0.816 70 M CB 0.447 33.047 32.600 0.001 0.000 1.440 70 M HN -0.092 nan 8.290 nan 0.000 0.506 71 G N 1.877 110.678 108.800 0.000 0.000 2.196 71 G HA2 -0.241 3.719 3.960 0.000 0.000 0.268 71 G HA3 -0.241 3.719 3.960 0.000 0.000 0.268 71 G C 0.026 174.926 174.900 0.000 0.000 0.975 71 G CA 0.603 45.704 45.100 0.000 0.000 0.648 71 G HN 0.634 nan 8.290 nan 0.000 0.538 72 I N 0.533 121.103 120.570 0.000 0.000 2.532 72 I HA 0.478 4.648 4.170 0.000 0.000 0.292 72 I C 0.550 176.668 176.117 0.000 0.000 1.014 72 I CA -0.874 60.427 61.300 0.000 0.000 1.340 72 I CB 1.578 39.578 38.000 0.000 0.000 1.422 72 I HN -0.080 nan 8.210 nan 0.000 0.528 73 V N 5.559 125.474 119.914 0.000 0.000 2.735 73 V HA 0.478 4.598 4.120 0.000 0.000 0.310 73 V C -0.183 175.911 176.094 0.000 0.000 1.061 73 V CA -0.836 61.464 62.300 0.000 0.000 0.913 73 V CB 1.852 33.675 31.823 0.000 0.000 1.005 73 V HN 0.535 nan 8.190 nan 0.000 0.428 74 V N 0.568 120.483 119.914 0.000 0.000 2.547 74 V HA 0.816 4.936 4.120 0.000 0.000 0.299 74 V C -0.475 175.619 176.094 0.000 0.000 1.040 74 V CA -0.317 61.984 62.300 0.000 0.000 0.913 74 V CB 1.626 33.450 31.823 0.001 0.000 0.992 74 V HN 0.981 nan 8.190 nan 0.000 0.449 75 E N 0.000 120.200 120.200 0.000 0.000 0.000 75 E HA 0.000 4.350 4.350 0.000 0.000 0.000 75 E CA 0.000 56.400 56.400 0.000 0.000 0.000 75 E CB 0.000 29.700 29.700 0.000 0.000 0.000 75 E HN 0.000 nan 8.360 nan 0.000 0.000