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 1p3h_1_K DATA FIRST_RESID 2 DATA SEQUENCE KVNIKPLEDK ILVQANEAET TTASGLVIPD TAKEKPQEGT VVAVGPGRWD DATA SEQUENCE EDGEKRIPLD VAEGDTVIYS KYGGTEIKYN GEEYLILSAR DVLAVVSK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.601 176.600 0.002 0.000 0.988 2 K CA 0.000 56.334 56.287 0.079 0.000 0.838 2 K CB 0.000 32.568 32.500 0.113 0.000 1.064 3 V N 0.249 120.130 119.914 -0.055 0.000 2.694 3 V HA 0.154 4.274 4.120 0.000 0.000 0.306 3 V C -0.242 175.708 176.094 -0.240 0.000 1.054 3 V CA -0.059 62.136 62.300 -0.176 0.000 1.161 3 V CB -0.096 31.559 31.823 -0.281 0.000 0.916 3 V HN 0.837 nan 8.190 nan 0.000 0.490 4 N N 3.561 122.152 118.700 -0.182 0.000 2.354 4 N HA 0.658 5.398 4.740 0.000 0.000 0.287 4 N C -0.971 174.433 175.510 -0.177 0.000 1.016 4 N CA -0.826 52.118 53.050 -0.176 0.000 0.871 4 N CB 1.905 40.328 38.487 -0.106 0.000 1.299 4 N HN 0.693 nan 8.380 nan 0.000 0.482 5 I N 1.688 122.132 120.570 -0.210 0.000 2.371 5 I HA 0.161 4.331 4.170 0.000 0.000 0.290 5 I C -0.003 176.038 176.117 -0.128 0.000 1.028 5 I CA -0.581 60.611 61.300 -0.181 0.000 1.345 5 I CB 0.725 38.589 38.000 -0.227 0.000 1.407 5 I HN 0.387 nan 8.210 nan 0.000 0.501 6 K N 7.107 127.448 120.400 -0.099 0.000 2.404 6 K HA 0.458 4.778 4.320 0.000 0.000 0.257 6 K C -2.566 173.994 176.600 -0.066 0.000 1.026 6 K CA -1.769 54.473 56.287 -0.075 0.000 0.951 6 K CB 0.929 33.392 32.500 -0.061 0.000 1.203 6 K HN 0.232 nan 8.250 nan 0.000 0.446 7 P HA 0.073 nan 4.420 nan 0.000 0.267 7 P C -0.264 177.007 177.300 -0.049 0.000 1.200 7 P CA -0.028 63.038 63.100 -0.057 0.000 0.772 7 P CB 0.564 32.229 31.700 -0.057 0.000 0.855 8 L N 1.864 123.063 121.223 -0.040 0.000 2.352 8 L HA 0.294 4.634 4.340 0.000 0.000 0.269 8 L C 1.131 177.980 176.870 -0.034 0.000 1.034 8 L CA -0.683 54.139 54.840 -0.031 0.000 0.806 8 L CB 0.764 42.813 42.059 -0.016 0.000 1.244 8 L HN 0.460 nan 8.230 nan 0.000 0.447 9 E N 1.000 121.179 120.200 -0.035 0.000 3.304 9 E HA -0.316 4.034 4.350 0.000 0.000 0.365 9 E C 0.132 176.693 176.600 -0.064 0.000 1.512 9 E CA 2.055 58.429 56.400 -0.044 0.000 1.642 9 E CB -0.549 29.143 29.700 -0.012 0.000 1.738 9 E HN 0.969 nan 8.360 nan 0.000 0.483 10 D N 1.005 121.377 120.400 -0.047 0.000 2.427 10 D HA 0.147 4.787 4.640 0.000 0.000 0.224 10 D C -0.367 175.911 176.300 -0.038 0.000 1.157 10 D CA 0.044 54.016 54.000 -0.047 0.000 0.828 10 D CB -0.158 40.621 40.800 -0.036 0.000 0.974 10 D HN 0.170 nan 8.370 nan 0.000 0.498 11 K N 0.579 120.955 120.400 -0.039 0.000 2.098 11 K HA 0.612 4.932 4.320 0.000 0.000 0.257 11 K C 0.432 177.003 176.600 -0.048 0.000 0.999 11 K CA -0.712 55.552 56.287 -0.039 0.000 0.924 11 K CB 1.814 34.292 32.500 -0.036 0.000 1.028 11 K HN 0.198 nan 8.250 nan 0.000 0.466 12 I N -1.658 118.879 120.570 -0.055 0.000 3.074 12 I HA 0.483 4.653 4.170 0.000 0.000 0.310 12 I C -1.480 174.596 176.117 -0.068 0.000 1.153 12 I CA -1.493 59.771 61.300 -0.060 0.000 0.993 12 I CB 1.522 39.485 38.000 -0.062 0.000 1.237 12 I HN 0.305 nan 8.210 nan 0.000 0.443 13 L N 4.196 125.386 121.223 -0.056 0.000 2.296 13 L HA 0.738 5.078 4.340 0.000 0.000 0.286 13 L C -0.912 175.950 176.870 -0.012 0.000 1.023 13 L CA -0.311 54.508 54.840 -0.034 0.000 0.812 13 L CB 1.560 43.592 42.059 -0.044 0.000 1.223 13 L HN 0.546 nan 8.230 nan 0.000 0.421 14 V N 4.411 124.313 119.914 -0.019 0.000 2.823 14 V HA 0.474 4.594 4.120 0.000 0.000 0.312 14 V C -0.602 175.514 176.094 0.036 0.000 1.072 14 V CA -0.731 61.536 62.300 -0.055 0.000 0.937 14 V CB 1.914 33.544 31.823 -0.322 0.000 1.013 14 V HN 0.794 nan 8.190 nan 0.000 0.430 15 Q N 2.349 122.153 119.800 0.006 0.000 2.325 15 Q HA 0.705 5.045 4.340 0.000 0.000 0.262 15 Q C -0.192 175.764 176.000 -0.073 0.000 0.968 15 Q CA -0.513 55.203 55.803 -0.145 0.000 0.877 15 Q CB 1.569 30.194 28.738 -0.188 0.000 1.253 15 Q HN 0.977 nan 8.270 nan 0.000 0.448 16 A N 3.509 126.285 122.820 -0.073 0.000 2.407 16 A HA 0.130 4.450 4.320 0.000 0.000 0.248 16 A C 0.350 177.927 177.584 -0.010 0.000 1.082 16 A CA 0.166 52.225 52.037 0.036 0.000 0.785 16 A CB 0.055 19.085 19.000 0.051 0.000 1.020 16 A HN 1.084 nan 8.150 nan 0.000 0.489 17 N N 0.090 118.804 118.700 0.023 0.000 2.211 17 N HA -0.018 4.722 4.740 0.000 0.000 0.216 17 N C -0.836 174.672 175.510 -0.004 0.000 1.240 17 N CA -0.315 52.735 53.050 -0.000 0.000 0.895 17 N CB 0.261 38.754 38.487 0.010 0.000 1.102 17 N HN 0.565 nan 8.380 nan 0.000 0.498 18 E N 2.404 122.603 120.200 -0.002 0.000 2.175 18 E HA 0.086 4.436 4.350 0.000 0.000 0.247 18 E C -0.010 176.584 176.600 -0.010 0.000 1.259 18 E CA 0.082 56.474 56.400 -0.012 0.000 0.969 18 E CB 0.275 29.962 29.700 -0.021 0.000 1.051 18 E HN 0.380 nan 8.360 nan 0.000 0.448 19 A N 4.194 127.007 122.820 -0.012 0.000 2.511 19 A HA 0.007 4.327 4.320 0.000 0.000 0.242 19 A C 0.448 178.026 177.584 -0.009 0.000 1.069 19 A CA -0.211 51.820 52.037 -0.011 0.000 0.763 19 A CB 0.137 19.130 19.000 -0.011 0.000 1.001 19 A HN 0.479 nan 8.150 nan 0.000 0.498 20 E N 1.731 121.927 120.200 -0.008 0.000 2.417 20 E HA 0.179 4.529 4.350 0.000 0.000 0.261 20 E C -0.183 176.413 176.600 -0.006 0.000 1.000 20 E CA 0.390 56.787 56.400 -0.006 0.000 0.919 20 E CB 0.361 30.059 29.700 -0.003 0.000 0.955 20 E HN 0.618 nan 8.360 nan 0.000 0.455 21 T N 2.236 116.786 114.554 -0.006 0.000 2.907 21 T HA 0.172 4.522 4.350 0.000 0.000 0.284 21 T C 0.224 174.921 174.700 -0.005 0.000 1.004 21 T CA -0.600 61.497 62.100 -0.006 0.000 1.063 21 T CB 1.602 70.465 68.868 -0.007 0.000 0.992 21 T HN 0.347 nan 8.240 nan 0.000 0.483 22 T N 2.062 116.613 114.554 -0.005 0.000 2.909 22 T HA 0.432 4.782 4.350 0.000 0.000 0.289 22 T C 0.795 175.493 174.700 -0.004 0.000 1.005 22 T CA -0.661 61.437 62.100 -0.004 0.000 1.084 22 T CB 0.331 69.197 68.868 -0.003 0.000 0.975 22 T HN 0.801 nan 8.240 nan 0.000 0.509 23 T N 1.565 116.117 114.554 -0.003 0.000 2.754 23 T HA 0.454 4.804 4.350 0.000 0.000 0.286 23 T C 1.581 176.280 174.700 -0.003 0.000 0.997 23 T CA -0.247 61.851 62.100 -0.003 0.000 0.982 23 T CB 0.295 69.162 68.868 -0.002 0.000 1.027 23 T HN 0.677 nan 8.240 nan 0.000 0.529 24 A N 0.152 122.971 122.820 -0.003 0.000 2.239 24 A HA 0.227 4.547 4.320 0.000 0.000 0.209 24 A C 1.964 179.547 177.584 -0.002 0.000 1.171 24 A CA 0.437 52.472 52.037 -0.003 0.000 0.768 24 A CB -0.680 18.319 19.000 -0.003 0.000 0.790 24 A HN 0.697 nan 8.150 nan 0.000 0.478 25 S N -1.730 113.968 115.700 -0.002 0.000 2.664 25 S HA 0.415 4.885 4.470 0.000 0.000 0.245 25 S C 1.365 175.965 174.600 -0.002 0.000 1.019 25 S CA 0.474 58.673 58.200 -0.002 0.000 0.996 25 S CB 0.267 63.466 63.200 -0.001 0.000 0.878 25 S HN 1.368 nan 8.310 nan 0.000 0.493 26 G N 1.238 110.037 108.800 -0.002 0.000 2.302 26 G HA2 -0.276 3.684 3.960 0.000 0.000 0.263 26 G HA3 -0.276 3.684 3.960 0.000 0.000 0.263 26 G C 0.167 175.067 174.900 -0.002 0.000 0.995 26 G CA 0.487 45.586 45.100 -0.002 0.000 0.622 26 G HN 0.426 nan 8.290 nan 0.000 0.538 27 L N 0.070 121.293 121.223 -0.001 0.000 2.461 27 L HA 0.524 4.864 4.340 0.000 0.000 0.259 27 L C 0.841 177.711 176.870 -0.001 0.000 1.248 27 L CA 0.255 55.095 54.840 -0.001 0.000 0.823 27 L CB 0.875 42.934 42.059 -0.000 0.000 1.111 27 L HN 0.175 nan 8.230 nan 0.000 0.516 28 V N 1.287 121.201 119.914 -0.000 0.000 2.623 28 V HA 0.390 4.510 4.120 0.000 0.000 0.304 28 V C -0.457 175.637 176.094 0.001 0.000 1.054 28 V CA -0.668 61.632 62.300 -0.000 0.000 0.882 28 V CB 1.639 33.462 31.823 -0.001 0.000 1.002 28 V HN 0.569 nan 8.190 nan 0.000 0.424 29 I N 2.510 123.080 120.570 0.000 0.000 2.330 29 I HA 0.672 4.842 4.170 0.000 0.000 0.286 29 I C -2.232 173.886 176.117 0.002 0.000 1.025 29 I CA -1.632 59.668 61.300 0.001 0.000 1.197 29 I CB 0.876 38.877 38.000 0.000 0.000 1.358 29 I HN 0.369 nan 8.210 nan 0.000 0.467 30 P HA 0.195 nan 4.420 nan 0.000 0.282 30 P C -0.994 176.312 177.300 0.009 0.000 1.286 30 P CA -0.202 62.902 63.100 0.007 0.000 0.777 30 P CB 0.490 32.196 31.700 0.010 0.000 1.184 31 D N -1.125 119.284 120.400 0.013 0.000 2.549 31 D HA 0.217 4.857 4.640 0.000 0.000 0.251 31 D C -0.176 176.140 176.300 0.026 0.000 1.153 31 D CA -0.249 53.761 54.000 0.017 0.000 0.861 31 D CB 1.242 42.050 40.800 0.013 0.000 1.207 31 D HN 0.122 nan 8.370 nan 0.000 0.543 32 T N 1.756 116.328 114.554 0.029 0.000 3.038 32 T HA 0.168 4.518 4.350 0.000 0.000 0.244 32 T C 1.694 176.425 174.700 0.051 0.000 1.016 32 T CA 0.655 62.777 62.100 0.036 0.000 1.098 32 T CB 0.300 69.186 68.868 0.029 0.000 0.954 32 T HN 0.450 nan 8.240 nan 0.000 0.469 33 A N 1.576 124.430 122.820 0.056 0.000 2.216 33 A HA 0.048 4.369 4.320 0.000 0.000 0.214 33 A C 0.797 178.463 177.584 0.138 0.000 1.160 33 A CA 0.619 52.707 52.037 0.085 0.000 0.725 33 A CB -0.373 18.666 19.000 0.065 0.000 0.784 33 A HN 0.296 nan 8.150 nan 0.000 0.472 34 K N -0.772 119.697 120.400 0.114 0.000 3.150 34 K HA -0.167 4.153 4.320 0.000 0.000 0.267 34 K C 0.311 177.030 176.600 0.199 0.000 1.028 34 K CA 1.027 57.407 56.287 0.154 0.000 0.753 34 K CB -1.301 31.296 32.500 0.162 0.000 1.288 34 K HN 0.673 nan 8.250 nan 0.000 0.473 35 E N 0.533 120.789 120.200 0.094 0.000 2.391 35 E HA 0.083 4.433 4.350 0.000 0.000 0.206 35 E C 0.259 176.858 176.600 -0.002 0.000 0.851 35 E CA 0.290 56.704 56.400 0.023 0.000 1.059 35 E CB 0.437 30.122 29.700 -0.024 0.000 1.065 35 E HN 0.371 nan 8.360 nan 0.000 0.512 36 K N 2.936 123.334 120.400 -0.004 0.000 2.368 36 K HA 0.141 4.461 4.320 0.000 0.000 0.282 36 K C -2.270 174.296 176.600 -0.057 0.000 1.035 36 K CA -1.532 54.736 56.287 -0.031 0.000 0.973 36 K CB 0.753 33.235 32.500 -0.031 0.000 0.957 36 K HN -0.060 nan 8.250 nan 0.000 0.474 37 P HA 0.077 nan 4.420 nan 0.000 0.276 37 P C -1.108 176.031 177.300 -0.269 0.000 1.244 37 P CA -0.190 62.809 63.100 -0.167 0.000 0.801 37 P CB 1.205 32.830 31.700 -0.126 0.000 1.006 38 Q N -0.311 119.151 119.800 -0.563 0.000 2.668 38 Q HA 0.443 4.783 4.340 0.000 0.000 0.298 38 Q C -0.776 174.835 176.000 -0.648 0.000 1.071 38 Q CA -0.825 54.636 55.803 -0.571 0.000 0.789 38 Q CB 2.206 30.637 28.738 -0.511 0.000 1.497 38 Q HN 0.461 nan 8.270 nan 0.000 0.460 39 E N -0.501 119.531 120.200 -0.280 0.000 2.199 39 E HA 0.665 5.015 4.350 0.000 0.000 0.269 39 E C -1.232 175.451 176.600 0.138 0.000 0.899 39 E CA -0.497 55.868 56.400 -0.060 0.000 0.772 39 E CB 1.653 31.334 29.700 -0.030 0.000 1.155 39 E HN 0.725 nan 8.360 nan 0.000 0.408 40 G N 1.376 110.357 108.800 0.302 0.000 2.663 40 G HA2 0.389 4.349 3.960 0.000 0.000 0.299 40 G HA3 0.389 4.349 3.960 0.000 0.000 0.299 40 G C -1.255 173.728 174.900 0.138 0.000 1.372 40 G CA -0.508 44.743 45.100 0.252 0.000 0.781 40 G HN 0.379 nan 8.290 nan 0.000 0.491 41 T N 0.596 115.192 114.554 0.070 0.000 2.797 41 T HA 0.490 4.840 4.350 0.000 0.000 0.279 41 T C 0.125 174.842 174.700 0.028 0.000 0.991 41 T CA -0.292 61.835 62.100 0.045 0.000 0.979 41 T CB 1.657 70.547 68.868 0.036 0.000 0.943 41 T HN 0.454 nan 8.240 nan 0.000 0.444 42 V N 4.507 124.432 119.914 0.019 0.000 2.479 42 V HA 0.055 4.175 4.120 0.000 0.000 0.281 42 V C 1.157 177.265 176.094 0.023 0.000 1.031 42 V CA 0.164 62.467 62.300 0.004 0.000 1.038 42 V CB 0.711 32.532 31.823 -0.003 0.000 0.981 42 V HN 0.849 nan 8.190 nan 0.000 0.478 43 V N 3.676 123.612 119.914 0.036 0.000 2.922 43 V HA 0.451 4.571 4.120 0.000 0.000 0.242 43 V C 0.786 176.886 176.094 0.010 0.000 1.094 43 V CA 1.173 63.504 62.300 0.052 0.000 1.106 43 V CB 0.359 32.258 31.823 0.126 0.000 0.799 43 V HN 0.933 nan 8.190 nan 0.000 0.474 44 A N 0.182 122.995 122.820 -0.012 0.000 2.574 44 A HA 0.741 5.061 4.320 0.000 0.000 0.297 44 A C -1.090 176.471 177.584 -0.039 0.000 1.062 44 A CA -0.221 51.796 52.037 -0.033 0.000 0.686 44 A CB 2.044 21.012 19.000 -0.054 0.000 1.285 44 A HN 0.583 nan 8.150 nan 0.000 0.403 45 V N -0.329 119.560 119.914 -0.041 0.000 2.864 45 V HA 0.990 5.110 4.120 0.000 0.000 0.314 45 V C 0.491 176.552 176.094 -0.054 0.000 1.073 45 V CA -0.067 62.206 62.300 -0.046 0.000 0.956 45 V CB 1.348 33.146 31.823 -0.042 0.000 1.023 45 V HN 1.646 nan 8.190 nan 0.000 0.435 46 G N 1.581 110.346 108.800 -0.058 0.000 2.562 46 G HA2 0.542 4.502 3.960 0.000 0.000 0.275 46 G HA3 0.542 4.502 3.960 0.000 0.000 0.275 46 G C -1.157 173.693 174.900 -0.083 0.000 1.196 46 G CA -0.844 44.217 45.100 -0.066 0.000 0.908 46 G HN 0.719 nan 8.290 nan 0.000 0.524 47 P HA 0.096 nan 4.420 nan 0.000 0.223 47 P C 0.873 178.063 177.300 -0.182 0.000 1.151 47 P CA 1.435 64.451 63.100 -0.141 0.000 0.787 47 P CB 0.203 31.807 31.700 -0.160 0.000 0.788 48 G N -0.266 108.434 108.800 -0.167 0.000 2.515 48 G HA2 -0.096 3.864 3.960 0.000 0.000 0.686 48 G HA3 -0.096 3.864 3.960 0.000 0.000 0.686 48 G C -1.341 173.429 174.900 -0.216 0.000 1.274 48 G CA -0.840 44.158 45.100 -0.170 0.000 0.874 48 G HN 0.416 nan 8.290 nan 0.000 0.631 49 R N -0.540 119.872 120.500 -0.148 0.000 2.410 49 R HA 0.494 4.834 4.340 0.000 0.000 0.288 49 R C 0.022 176.252 176.300 -0.116 0.000 1.051 49 R CA -0.706 55.335 56.100 -0.100 0.000 1.021 49 R CB 0.539 30.832 30.300 -0.012 0.000 1.032 49 R HN 0.553 nan 8.270 nan 0.000 0.481 50 W N 3.422 124.720 121.300 -0.003 0.000 2.158 50 W HA -0.021 4.639 4.660 0.000 0.000 0.339 50 W C 0.602 177.120 176.519 -0.002 0.000 1.294 50 W CA -0.240 57.103 57.345 -0.003 0.000 1.231 50 W CB 0.436 29.893 29.460 -0.003 0.000 1.143 50 W HN 0.669 nan 8.180 nan 0.000 0.571 51 D N 0.899 121.494 120.400 0.325 0.000 2.380 51 D HA -0.033 4.607 4.640 0.000 0.000 0.254 51 D C 1.182 177.575 176.300 0.155 0.000 1.288 51 D CA -0.163 53.946 54.000 0.181 0.000 1.008 51 D CB 0.303 41.191 40.800 0.147 0.000 1.099 51 D HN 0.366 nan 8.370 nan 0.000 0.537 52 E N 0.470 120.726 120.200 0.093 0.000 2.103 52 E HA -0.275 4.075 4.350 0.000 0.000 0.229 52 E C 1.504 178.130 176.600 0.045 0.000 1.061 52 E CA 2.186 58.622 56.400 0.060 0.000 0.916 52 E CB -0.691 29.034 29.700 0.040 0.000 0.806 52 E HN 0.789 nan 8.360 nan 0.000 0.489 53 D N -0.935 119.485 120.400 0.033 0.000 2.096 53 D HA -0.051 4.589 4.640 0.000 0.000 0.207 53 D C 1.206 177.463 176.300 -0.071 0.000 0.976 53 D CA 1.451 55.443 54.000 -0.013 0.000 0.875 53 D CB -0.150 40.642 40.800 -0.013 0.000 1.009 53 D HN 0.363 nan 8.370 nan 0.000 0.449 54 G N 0.665 109.422 108.800 -0.071 0.000 3.715 54 G HA2 -0.014 3.946 3.960 0.000 0.000 0.228 54 G HA3 -0.014 3.946 3.960 0.000 0.000 0.228 54 G C 0.199 174.899 174.900 -0.334 0.000 1.825 54 G CA 0.291 45.187 45.100 -0.341 0.000 1.134 54 G HN 0.485 nan 8.290 nan 0.000 0.556 55 E N -0.475 119.801 120.200 0.127 0.000 2.514 55 E HA 0.373 4.723 4.350 0.000 0.000 0.215 55 E C 0.550 177.445 176.600 0.492 0.000 0.946 55 E CA -0.070 56.468 56.400 0.229 0.000 1.038 55 E CB 0.926 30.692 29.700 0.109 0.000 1.069 55 E HN 0.223 nan 8.360 nan 0.000 0.503 56 K N 0.738 121.488 120.400 0.583 0.000 2.542 56 K HA 0.397 4.717 4.320 0.000 0.000 0.259 56 K C -1.267 175.298 176.600 -0.058 0.000 0.932 56 K CA -0.946 55.480 56.287 0.230 0.000 0.820 56 K CB 2.029 34.596 32.500 0.111 0.000 1.345 56 K HN -0.149 nan 8.250 nan 0.000 0.432 57 R N 2.298 122.562 120.500 -0.393 0.000 2.221 57 R HA 0.344 4.684 4.340 0.000 0.000 0.327 57 R C -0.042 176.124 176.300 -0.223 0.000 1.033 57 R CA -0.526 55.274 56.100 -0.501 0.000 0.887 57 R CB 0.079 30.005 30.300 -0.623 0.000 1.057 57 R HN 0.589 nan 8.270 nan 0.000 0.455 58 I N 6.358 126.841 120.570 -0.146 0.000 2.483 58 I HA 0.038 4.208 4.170 0.000 0.000 0.291 58 I C -1.593 174.469 176.117 -0.092 0.000 1.112 58 I CA -1.417 59.835 61.300 -0.080 0.000 1.350 58 I CB 0.267 38.242 38.000 -0.042 0.000 1.419 58 I HN 0.162 nan 8.210 nan 0.000 0.523 59 P HA 0.032 nan 4.420 nan 0.000 0.266 59 P C -0.338 176.929 177.300 -0.055 0.000 1.193 59 P CA 0.064 63.120 63.100 -0.074 0.000 0.770 59 P CB 0.517 32.184 31.700 -0.056 0.000 0.836 60 L N 2.153 123.344 121.223 -0.053 0.000 2.468 60 L HA 0.215 4.555 4.340 0.000 0.000 0.254 60 L C 1.145 177.999 176.870 -0.026 0.000 1.171 60 L CA -0.045 54.772 54.840 -0.038 0.000 0.809 60 L CB 0.347 42.382 42.059 -0.040 0.000 1.155 60 L HN 0.337 nan 8.230 nan 0.000 0.473 61 D N 0.737 121.127 120.400 -0.016 0.000 2.427 61 D HA 0.155 4.795 4.640 0.000 0.000 0.224 61 D C -0.371 175.926 176.300 -0.005 0.000 1.157 61 D CA 0.369 54.364 54.000 -0.009 0.000 0.828 61 D CB 0.671 41.469 40.800 -0.003 0.000 0.974 61 D HN 0.238 nan 8.370 nan 0.000 0.498 62 V N -2.656 117.252 119.914 -0.010 0.000 2.962 62 V HA 0.956 5.077 4.120 0.000 0.000 0.313 62 V C -0.660 175.427 176.094 -0.012 0.000 1.099 62 V CA -1.099 61.198 62.300 -0.006 0.000 0.971 62 V CB 2.020 33.842 31.823 -0.003 0.000 1.028 62 V HN -0.020 nan 8.190 nan 0.000 0.430 63 A N 1.626 124.442 122.820 -0.007 0.000 2.532 63 A HA 0.779 5.099 4.320 0.000 0.000 0.290 63 A C -0.410 177.172 177.584 -0.004 0.000 1.143 63 A CA -0.907 51.124 52.037 -0.009 0.000 0.728 63 A CB 1.243 20.238 19.000 -0.008 0.000 1.317 63 A HN 0.942 nan 8.150 nan 0.000 0.414 64 E N -0.290 119.907 120.200 -0.005 0.000 2.414 64 E HA 0.343 4.693 4.350 0.000 0.000 0.263 64 E C 1.052 177.656 176.600 0.008 0.000 1.000 64 E CA 1.278 57.679 56.400 0.002 0.000 0.914 64 E CB 0.381 30.081 29.700 0.000 0.000 0.948 64 E HN 1.500 nan 8.360 nan 0.000 0.444 65 G N 3.284 112.093 108.800 0.014 0.000 2.234 65 G HA2 -0.215 3.745 3.960 0.000 0.000 0.235 65 G HA3 -0.215 3.745 3.960 0.000 0.000 0.235 65 G C -0.084 174.827 174.900 0.018 0.000 0.997 65 G CA -0.098 45.012 45.100 0.017 0.000 0.623 65 G HN 0.566 nan 8.290 nan 0.000 0.514 66 D N 1.689 122.099 120.400 0.017 0.000 2.414 66 D HA 0.480 5.120 4.640 0.000 0.000 0.242 66 D C 0.478 176.797 176.300 0.032 0.000 1.129 66 D CA 0.767 54.779 54.000 0.021 0.000 0.885 66 D CB 1.014 41.824 40.800 0.018 0.000 1.198 66 D HN 0.123 nan 8.370 nan 0.000 0.437 67 T N 1.356 115.932 114.554 0.036 0.000 2.767 67 T HA 0.495 4.845 4.350 0.000 0.000 0.288 67 T C 0.119 174.857 174.700 0.063 0.000 0.963 67 T CA -0.700 61.430 62.100 0.050 0.000 1.019 67 T CB 0.850 69.741 68.868 0.038 0.000 0.923 67 T HN 0.218 nan 8.240 nan 0.000 0.468 68 V N 1.370 121.347 119.914 0.105 0.000 3.001 68 V HA 0.720 4.840 4.120 0.000 0.000 0.314 68 V C -0.650 175.558 176.094 0.189 0.000 1.099 68 V CA -1.287 61.095 62.300 0.136 0.000 0.989 68 V CB 1.777 33.687 31.823 0.146 0.000 1.040 68 V HN 0.807 nan 8.190 nan 0.000 0.434 69 I N 3.946 124.591 120.570 0.125 0.000 2.336 69 I HA 0.673 4.843 4.170 0.000 0.000 0.292 69 I C -0.587 175.587 176.117 0.095 0.000 0.991 69 I CA -0.450 60.865 61.300 0.025 0.000 1.227 69 I CB 1.403 39.394 38.000 -0.014 0.000 1.366 69 I HN 0.943 nan 8.210 nan 0.000 0.466 70 Y N 2.504 122.813 120.300 0.015 0.000 2.689 70 Y HA 0.676 5.226 4.550 0.000 0.000 0.333 70 Y C -0.959 174.959 175.900 0.029 0.000 1.190 70 Y CA -1.362 56.751 58.100 0.022 0.000 1.063 70 Y CB 0.833 39.307 38.460 0.023 0.000 1.294 70 Y HN 0.334 nan 8.280 nan 0.000 0.466 71 S N 1.016 116.846 115.700 0.216 0.000 2.462 71 S HA 0.346 4.816 4.470 0.000 0.000 0.294 71 S C 0.246 175.017 174.600 0.285 0.000 1.144 71 S CA -1.103 57.190 58.200 0.156 0.000 1.088 71 S CB 1.600 64.883 63.200 0.138 0.000 1.009 71 S HN 0.684 nan 8.310 nan 0.000 0.484 72 K N 0.770 121.309 120.400 0.231 0.000 2.432 72 K HA 0.006 4.326 4.320 0.000 0.000 0.196 72 K C -0.141 176.573 176.600 0.190 0.000 1.038 72 K CA 0.344 56.777 56.287 0.243 0.000 0.986 72 K CB -0.010 32.600 32.500 0.183 0.000 0.782 72 K HN 0.627 nan 8.250 nan 0.000 0.485 73 Y N 1.301 121.645 120.300 0.074 0.000 2.632 73 Y HA 0.011 4.561 4.550 0.000 0.000 0.329 73 Y C 1.329 177.258 175.900 0.047 0.000 1.174 73 Y CA 1.222 59.351 58.100 0.049 0.000 1.469 73 Y CB 0.401 38.883 38.460 0.035 0.000 1.242 73 Y HN 0.427 nan 8.280 nan 0.000 0.540 74 G N 3.081 111.649 108.800 -0.387 0.000 2.205 74 G HA2 -0.264 3.696 3.960 0.000 0.000 0.261 74 G HA3 -0.264 3.696 3.960 0.000 0.000 0.261 74 G C 0.618 175.459 174.900 -0.098 0.000 0.980 74 G CA 0.139 45.093 45.100 -0.243 0.000 0.632 74 G HN 1.219 nan 8.290 nan 0.000 0.533 75 G N -0.818 107.958 108.800 -0.041 0.000 2.606 75 G HA2 0.536 4.496 3.960 0.000 0.000 0.252 75 G HA3 0.536 4.496 3.960 0.000 0.000 0.252 75 G C -0.178 174.711 174.900 -0.018 0.000 1.206 75 G CA 0.770 45.865 45.100 -0.007 0.000 0.861 75 G HN 0.692 nan 8.290 nan 0.000 0.561 76 T N 0.674 115.223 114.554 -0.009 0.000 2.864 76 T HA 0.290 4.640 4.350 0.000 0.000 0.299 76 T C -0.118 174.594 174.700 0.019 0.000 1.011 76 T CA -0.380 61.718 62.100 -0.004 0.000 0.975 76 T CB 1.507 70.367 68.868 -0.014 0.000 0.962 76 T HN 0.635 nan 8.240 nan 0.000 0.448 77 E N 3.421 123.641 120.200 0.032 0.000 2.392 77 E HA 0.269 4.619 4.350 0.000 0.000 0.264 77 E C -0.664 175.977 176.600 0.068 0.000 1.024 77 E CA -0.189 56.245 56.400 0.057 0.000 0.903 77 E CB 0.409 30.140 29.700 0.053 0.000 0.963 77 E HN 0.353 nan 8.360 nan 0.000 0.432 78 I N 4.591 125.230 120.570 0.116 0.000 2.571 78 I HA 0.214 4.384 4.170 0.000 0.000 0.286 78 I C -0.483 175.781 176.117 0.245 0.000 1.134 78 I CA -0.549 60.830 61.300 0.131 0.000 1.052 78 I CB 1.536 39.582 38.000 0.078 0.000 1.237 78 I HN 0.550 nan 8.210 nan 0.000 0.435 79 K N 5.860 126.385 120.400 0.207 0.000 2.164 79 K HA 0.537 4.857 4.320 0.000 0.000 0.258 79 K C -1.999 174.792 176.600 0.319 0.000 0.951 79 K CA -0.586 55.851 56.287 0.250 0.000 0.844 79 K CB 2.471 35.053 32.500 0.137 0.000 1.099 79 K HN 0.599 nan 8.250 nan 0.000 0.435 80 Y N 3.610 124.024 120.300 0.191 0.000 2.299 80 Y HA 0.116 4.666 4.550 0.000 0.000 0.318 80 Y C -0.940 175.046 175.900 0.144 0.000 1.205 80 Y CA -0.452 57.723 58.100 0.125 0.000 1.106 80 Y CB 0.785 39.277 38.460 0.053 0.000 1.246 80 Y HN 0.948 nan 8.280 nan 0.000 0.415 81 N N 4.423 122.878 118.700 -0.409 0.000 2.726 81 N HA -0.205 4.535 4.740 0.000 0.000 0.253 81 N C 0.798 176.249 175.510 -0.099 0.000 1.059 81 N CA 0.736 53.597 53.050 -0.314 0.000 0.701 81 N CB -0.938 37.313 38.487 -0.392 0.000 0.899 81 N HN 1.367 nan 8.380 nan 0.000 0.548 82 G N -0.222 108.546 108.800 -0.054 0.000 2.200 82 G HA2 -0.350 3.610 3.960 0.000 0.000 0.267 82 G HA3 -0.350 3.610 3.960 0.000 0.000 0.267 82 G C -0.063 174.832 174.900 -0.009 0.000 0.993 82 G CA 1.248 46.335 45.100 -0.022 0.000 0.701 82 G HN 0.657 nan 8.290 nan 0.000 0.524 83 E N -0.040 120.178 120.200 0.030 0.000 2.195 83 E HA 0.545 4.895 4.350 0.000 0.000 0.271 83 E C -0.099 176.467 176.600 -0.057 0.000 0.923 83 E CA -0.594 55.781 56.400 -0.042 0.000 0.790 83 E CB 0.977 30.667 29.700 -0.017 0.000 1.155 83 E HN 0.452 nan 8.360 nan 0.000 0.402 84 E N 2.063 122.140 120.200 -0.206 0.000 2.197 84 E HA 0.327 4.677 4.350 0.000 0.000 0.281 84 E C -1.183 175.221 176.600 -0.327 0.000 0.995 84 E CA -0.330 55.995 56.400 -0.125 0.000 0.808 84 E CB 0.997 30.656 29.700 -0.069 0.000 1.093 84 E HN 0.353 nan 8.360 nan 0.000 0.394 85 Y N 1.277 121.599 120.300 0.036 0.000 2.576 85 Y HA 0.556 5.106 4.550 0.000 0.000 0.346 85 Y C -0.811 175.086 175.900 -0.006 0.000 1.018 85 Y CA -1.139 56.968 58.100 0.012 0.000 1.050 85 Y CB 1.588 40.054 38.460 0.010 0.000 1.280 85 Y HN 0.360 nan 8.280 nan 0.000 0.474 86 L N 2.633 123.934 121.223 0.130 0.000 2.436 86 L HA 0.648 4.989 4.340 0.000 0.000 0.268 86 L C -1.625 175.233 176.870 -0.019 0.000 0.974 86 L CA -0.379 54.479 54.840 0.030 0.000 0.826 86 L CB 1.534 43.578 42.059 -0.026 0.000 1.291 86 L HN 0.536 nan 8.230 nan 0.000 0.406 87 I N 6.375 126.933 120.570 -0.019 0.000 2.321 87 I HA 0.508 4.678 4.170 0.000 0.000 0.291 87 I C -0.540 175.548 176.117 -0.047 0.000 0.998 87 I CA -0.544 60.732 61.300 -0.041 0.000 1.227 87 I CB 1.119 39.099 38.000 -0.034 0.000 1.368 87 I HN 0.552 nan 8.210 nan 0.000 0.466 88 L N 2.287 123.472 121.223 -0.064 0.000 2.491 88 L HA 0.683 5.023 4.340 0.000 0.000 0.254 88 L C -0.551 176.298 176.870 -0.036 0.000 1.048 88 L CA -0.820 53.993 54.840 -0.045 0.000 0.855 88 L CB 1.946 43.976 42.059 -0.048 0.000 1.466 88 L HN 0.253 nan 8.230 nan 0.000 0.409 89 S N 0.213 115.905 115.700 -0.013 0.000 2.580 89 S HA 0.419 4.890 4.470 0.000 0.000 0.274 89 S C 1.135 175.733 174.600 -0.002 0.000 1.329 89 S CA 0.011 58.207 58.200 -0.007 0.000 1.036 89 S CB 1.608 64.813 63.200 0.007 0.000 0.919 89 S HN 0.846 nan 8.310 nan 0.000 0.515 90 A N 2.354 125.169 122.820 -0.007 0.000 2.178 90 A HA -0.100 4.220 4.320 0.000 0.000 0.218 90 A C 2.101 179.695 177.584 0.016 0.000 1.157 90 A CA 0.943 52.979 52.037 -0.002 0.000 0.689 90 A CB -0.399 18.594 19.000 -0.012 0.000 0.787 90 A HN 0.708 nan 8.150 nan 0.000 0.465 91 R N 0.168 120.681 120.500 0.022 0.000 2.189 91 R HA -0.095 4.245 4.340 0.000 0.000 0.218 91 R C 0.037 176.367 176.300 0.051 0.000 1.074 91 R CA 1.474 57.593 56.100 0.032 0.000 0.991 91 R CB -0.369 29.949 30.300 0.031 0.000 0.883 91 R HN 0.358 nan 8.270 nan 0.000 0.457 92 D N 0.390 120.828 120.400 0.063 0.000 2.355 92 D HA 0.027 4.667 4.640 0.000 0.000 0.218 92 D C 0.081 176.456 176.300 0.125 0.000 1.004 92 D CA 0.252 54.311 54.000 0.099 0.000 0.880 92 D CB 0.366 41.239 40.800 0.121 0.000 0.911 92 D HN -0.046 nan 8.370 nan 0.000 0.528 93 V N 2.040 122.011 119.914 0.094 0.000 2.455 93 V HA 0.070 4.190 4.120 0.000 0.000 0.273 93 V C 1.625 177.769 176.094 0.082 0.000 1.045 93 V CA -0.070 62.295 62.300 0.110 0.000 0.976 93 V CB 1.256 33.119 31.823 0.066 0.000 0.993 93 V HN 0.014 nan 8.190 nan 0.000 0.475 94 L N 3.768 125.043 121.223 0.087 0.000 2.145 94 L HA 0.447 4.787 4.340 0.000 0.000 0.201 94 L C 1.006 177.900 176.870 0.039 0.000 1.075 94 L CA 1.279 56.150 54.840 0.051 0.000 0.773 94 L CB -0.075 42.005 42.059 0.036 0.000 0.936 94 L HN 0.792 nan 8.230 nan 0.000 0.451 95 A N -1.146 121.702 122.820 0.046 0.000 2.586 95 A HA 0.631 4.951 4.320 0.000 0.000 0.290 95 A C -1.512 176.097 177.584 0.042 0.000 1.086 95 A CA -0.448 51.610 52.037 0.034 0.000 0.665 95 A CB 1.262 20.275 19.000 0.021 0.000 1.279 95 A HN -0.223 nan 8.150 nan 0.000 0.423 96 V N 0.686 120.618 119.914 0.031 0.000 2.435 96 V HA 0.539 4.659 4.120 0.000 0.000 0.290 96 V C -0.375 175.734 176.094 0.025 0.000 1.030 96 V CA -0.550 61.769 62.300 0.032 0.000 0.881 96 V CB 1.526 33.364 31.823 0.024 0.000 0.983 96 V HN 0.693 nan 8.190 nan 0.000 0.445 97 V N 4.357 124.287 119.914 0.027 0.000 2.370 97 V HA 0.620 4.740 4.120 0.000 0.000 0.283 97 V C 0.235 176.339 176.094 0.016 0.000 1.023 97 V CA -0.237 62.075 62.300 0.019 0.000 0.857 97 V CB 1.378 33.212 31.823 0.018 0.000 0.985 97 V HN 1.019 nan 8.190 nan 0.000 0.443 98 S N 3.529 119.236 115.700 0.012 0.000 2.568 98 S HA 0.878 5.348 4.470 0.000 0.000 0.293 98 S C -0.613 173.992 174.600 0.007 0.000 1.089 98 S CA -0.971 57.235 58.200 0.010 0.000 0.945 98 S CB 2.136 65.342 63.200 0.009 0.000 1.077 98 S HN 0.621 nan 8.310 nan 0.000 0.485 99 K N 0.000 120.404 120.400 0.007 0.000 2.780 99 K HA 0.000 4.320 4.320 0.000 0.000 0.191 99 K CA 0.000 56.290 56.287 0.005 0.000 0.838 99 K CB 0.000 32.502 32.500 0.004 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543