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 1d2v_1_B DATA FIRST_RESID 1 DATA SEQUENCE cPEQDKYRTI TGMcNNRRSP TLGASNRAFV RWLPAEYEDG FSLPYGWTPG DATA SEQUENCE VKRNGFPVAL ARAVSNEIVR FPTDQLTPDQ ERSLMFMQWG QLLDHDLDFT DATA SEQUENCE PEPA 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 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.092 174.090 0.004 0.000 1.270 1 c CA 0.000 56.332 56.329 0.005 0.000 1.963 1 c CB 0.000 42.514 42.510 0.006 0.000 2.134 2 P HA 0.155 nan 4.420 nan 0.000 0.265 2 P C 0.939 178.239 177.300 -0.001 0.000 1.193 2 P CA 0.228 63.330 63.100 0.003 0.000 0.765 2 P CB 0.677 32.379 31.700 0.004 0.000 0.823 3 E N 1.556 121.755 120.200 -0.002 0.000 2.130 3 E HA -0.238 4.112 4.350 0.001 0.000 0.196 3 E C 0.418 177.013 176.600 -0.008 0.000 0.998 3 E CA 1.125 57.523 56.400 -0.004 0.000 0.806 3 E CB 0.301 29.999 29.700 -0.004 0.000 0.738 3 E HN 0.561 nan 8.360 nan 0.000 0.459 4 Q N 0.095 119.888 119.800 -0.011 0.000 2.389 4 Q HA 0.240 4.580 4.340 0.001 0.000 0.277 4 Q C -1.865 174.120 176.000 -0.024 0.000 1.082 4 Q CA -0.757 55.034 55.803 -0.020 0.000 0.810 4 Q CB 1.807 30.531 28.738 -0.023 0.000 1.374 4 Q HN 0.075 nan 8.270 nan 0.000 0.422 5 D N 0.574 120.950 120.400 -0.040 0.000 2.652 5 D HA 0.346 4.987 4.640 0.001 0.000 0.285 5 D C -0.413 175.813 176.300 -0.122 0.000 1.173 5 D CA -0.631 53.339 54.000 -0.050 0.000 0.981 5 D CB 1.191 41.979 40.800 -0.020 0.000 1.440 5 D HN 0.508 nan 8.370 nan 0.000 0.485 6 K N -1.602 118.680 120.400 -0.198 0.000 2.436 6 K HA 0.220 4.541 4.320 0.001 0.000 0.198 6 K C -0.508 175.628 176.600 -0.774 0.000 1.174 6 K CA 0.161 56.132 56.287 -0.527 0.000 0.951 6 K CB 0.695 32.778 32.500 -0.696 0.000 1.040 6 K HN 0.337 nan 8.250 nan 0.000 0.536 7 Y N 0.320 120.625 120.300 0.009 0.000 2.689 7 Y HA 0.363 4.914 4.550 0.001 0.000 0.333 7 Y C -0.345 175.561 175.900 0.010 0.000 1.190 7 Y CA -1.446 56.660 58.100 0.010 0.000 1.063 7 Y CB 0.743 39.209 38.460 0.009 0.000 1.294 7 Y HN -0.318 nan 8.280 nan 0.000 0.466 8 R N 0.559 121.179 120.500 0.200 0.000 2.679 8 R HA 0.287 4.627 4.340 0.001 0.000 0.268 8 R C 0.051 176.408 176.300 0.094 0.000 1.044 8 R CA 0.050 56.215 56.100 0.109 0.000 1.105 8 R CB 0.249 30.599 30.300 0.082 0.000 0.989 8 R HN 0.766 nan 8.270 nan 0.000 0.447 9 T N -0.861 113.730 114.554 0.062 0.000 2.813 9 T HA 0.114 4.465 4.350 0.001 0.000 0.297 9 T C 1.546 176.266 174.700 0.032 0.000 1.036 9 T CA -0.851 61.276 62.100 0.045 0.000 1.044 9 T CB 0.658 69.544 68.868 0.031 0.000 0.993 9 T HN 0.319 nan 8.240 nan 0.000 0.535 10 I N 1.803 122.385 120.570 0.020 0.000 2.353 10 I HA -0.094 4.076 4.170 0.001 0.000 0.248 10 I C 2.758 178.878 176.117 0.007 0.000 1.119 10 I CA 1.793 63.099 61.300 0.009 0.000 1.417 10 I CB -1.482 36.518 38.000 0.001 0.000 1.078 10 I HN 0.970 nan 8.210 nan 0.000 0.421 11 T N -2.349 112.208 114.554 0.006 0.000 3.088 11 T HA 0.202 4.552 4.350 0.001 0.000 0.259 11 T C 1.636 176.338 174.700 0.004 0.000 1.122 11 T CA 0.764 62.864 62.100 0.001 0.000 1.095 11 T CB 0.214 69.080 68.868 -0.002 0.000 0.930 11 T HN 0.451 nan 8.240 nan 0.000 0.508 12 G N 1.038 109.846 108.800 0.012 0.000 2.225 12 G HA2 -0.299 3.661 3.960 0.001 0.000 0.254 12 G HA3 -0.299 3.661 3.960 0.001 0.000 0.254 12 G C 0.050 174.959 174.900 0.014 0.000 0.988 12 G CA 0.164 45.274 45.100 0.016 0.000 0.625 12 G HN 0.761 nan 8.290 nan 0.000 0.527 13 M N 0.778 120.384 119.600 0.009 0.000 2.245 13 M HA 0.422 4.902 4.480 0.001 0.000 0.335 13 M C 1.621 177.929 176.300 0.013 0.000 1.155 13 M CA 1.385 56.690 55.300 0.008 0.000 1.055 13 M CB -0.068 32.535 32.600 0.005 0.000 1.670 13 M HN 1.057 nan 8.290 nan 0.000 0.447 14 c N 2.414 121.022 118.600 0.012 0.000 4.784 14 c HA -0.208 4.363 4.570 0.001 0.000 0.261 14 c C 2.119 176.218 174.090 0.016 0.000 1.492 14 c CA 0.743 57.080 56.329 0.013 0.000 1.622 14 c CB -3.272 39.246 42.510 0.013 0.000 1.855 14 c HN 1.058 nan 8.230 nan 0.000 0.662 15 N N 1.773 120.485 118.700 0.020 0.000 2.043 15 N HA -0.139 4.601 4.740 0.001 0.000 0.193 15 N C 0.446 175.969 175.510 0.021 0.000 1.037 15 N CA 1.601 54.666 53.050 0.023 0.000 0.851 15 N CB -0.218 38.286 38.487 0.028 0.000 1.027 15 N HN 0.810 nan 8.380 nan 0.000 0.422 16 N N 0.882 119.594 118.700 0.021 0.000 2.462 16 N HA 0.088 4.829 4.740 0.001 0.000 0.242 16 N C 0.624 176.144 175.510 0.016 0.000 1.010 16 N CA -0.161 52.901 53.050 0.020 0.000 0.939 16 N CB 0.597 39.098 38.487 0.024 0.000 1.127 16 N HN 0.209 nan 8.380 nan 0.000 0.509 17 R N 2.304 122.812 120.500 0.013 0.000 2.092 17 R HA -0.010 4.330 4.340 0.001 0.000 0.231 17 R C 1.707 178.013 176.300 0.010 0.000 1.119 17 R CA 1.062 57.168 56.100 0.010 0.000 0.970 17 R CB 0.183 30.488 30.300 0.008 0.000 0.864 17 R HN 0.492 nan 8.270 nan 0.000 0.440 18 R N -0.320 120.187 120.500 0.012 0.000 2.115 18 R HA 0.038 4.378 4.340 0.001 0.000 0.226 18 R C 0.614 176.922 176.300 0.012 0.000 1.100 18 R CA 0.767 56.874 56.100 0.011 0.000 0.980 18 R CB 0.184 30.492 30.300 0.012 0.000 0.875 18 R HN -0.072 nan 8.270 nan 0.000 0.445 19 S N -0.036 115.673 115.700 0.014 0.000 2.279 19 S HA 0.278 4.748 4.470 0.001 0.000 0.176 19 S C -2.228 172.380 174.600 0.013 0.000 1.554 19 S CA -1.538 56.671 58.200 0.015 0.000 1.242 19 S CB 1.152 64.363 63.200 0.019 0.000 1.163 19 S HN -0.112 nan 8.310 nan 0.000 0.449 20 P HA -0.134 nan 4.420 nan 0.000 0.219 20 P C 1.446 178.750 177.300 0.006 0.000 1.144 20 P CA 1.400 64.505 63.100 0.008 0.000 0.806 20 P CB -0.031 31.673 31.700 0.006 0.000 0.771 21 T N -4.686 109.870 114.554 0.003 0.000 3.081 21 T HA 0.110 4.461 4.350 0.001 0.000 0.250 21 T C 0.649 175.348 174.700 -0.002 0.000 1.100 21 T CA -0.091 62.007 62.100 -0.003 0.000 1.038 21 T CB -0.800 68.061 68.868 -0.010 0.000 0.962 21 T HN -0.053 nan 8.240 nan 0.000 0.516 22 L N 2.051 123.279 121.223 0.009 0.000 2.500 22 L HA 0.433 4.774 4.340 0.001 0.000 0.272 22 L C 1.669 178.551 176.870 0.019 0.000 1.149 22 L CA 0.826 55.676 54.840 0.018 0.000 0.897 22 L CB -0.052 42.026 42.059 0.031 0.000 1.178 22 L HN 0.584 nan 8.230 nan 0.000 0.473 23 G N 2.243 111.051 108.800 0.014 0.000 2.217 23 G HA2 -0.257 3.703 3.960 0.001 0.000 0.246 23 G HA3 -0.257 3.703 3.960 0.001 0.000 0.246 23 G C 0.420 175.321 174.900 0.002 0.000 0.990 23 G CA 0.007 45.117 45.100 0.017 0.000 0.627 23 G HN 0.888 nan 8.290 nan 0.000 0.522 24 A N 0.432 123.247 122.820 -0.008 0.000 2.313 24 A HA 0.767 5.087 4.320 0.001 0.000 0.261 24 A C 1.108 178.670 177.584 -0.037 0.000 1.090 24 A CA 0.982 53.010 52.037 -0.015 0.000 0.807 24 A CB 0.374 19.367 19.000 -0.012 0.000 1.055 24 A HN 1.966 nan 8.150 nan 0.000 0.492 25 S N 1.029 116.709 115.700 -0.033 0.000 2.593 25 S HA 0.235 4.705 4.470 0.001 0.000 0.269 25 S C 0.265 174.828 174.600 -0.062 0.000 1.334 25 S CA -0.083 58.090 58.200 -0.045 0.000 1.015 25 S CB 0.147 63.334 63.200 -0.023 0.000 0.912 25 S HN 0.787 nan 8.310 nan 0.000 0.541 26 N N 1.034 119.685 118.700 -0.081 0.000 2.714 26 N HA -0.129 4.612 4.740 0.001 0.000 0.253 26 N C -0.989 174.456 175.510 -0.108 0.000 1.024 26 N CA 0.767 53.763 53.050 -0.090 0.000 0.726 26 N CB -0.827 37.630 38.487 -0.051 0.000 0.908 26 N HN 0.573 nan 8.380 nan 0.000 0.542 27 R N -0.302 120.102 120.500 -0.161 0.000 2.744 27 R HA 0.654 4.995 4.340 0.001 0.000 0.279 27 R C 0.004 176.155 176.300 -0.249 0.000 0.977 27 R CA -0.641 55.366 56.100 -0.155 0.000 0.906 27 R CB 1.240 31.474 30.300 -0.111 0.000 1.197 27 R HN 0.195 nan 8.270 nan 0.000 0.463 28 A N 2.633 125.350 122.820 -0.171 0.000 2.498 28 A HA 0.306 4.626 4.320 0.001 0.000 0.239 28 A C -0.232 177.252 177.584 -0.166 0.000 1.068 28 A CA 0.060 52.000 52.037 -0.163 0.000 0.766 28 A CB -0.225 18.750 19.000 -0.042 0.000 1.003 28 A HN 0.496 nan 8.150 nan 0.000 0.497 29 F N 1.062 120.983 119.950 -0.050 0.000 2.490 29 F HA 0.276 4.803 4.527 0.001 0.000 0.336 29 F C 1.009 176.766 175.800 -0.072 0.000 1.178 29 F CA 0.434 58.387 58.000 -0.078 0.000 1.301 29 F CB 0.605 39.536 39.000 -0.115 0.000 1.175 29 F HN 0.383 nan 8.300 nan 0.000 0.593 30 V N 3.992 123.975 119.914 0.115 0.000 2.732 30 V HA 0.312 4.432 4.120 0.001 0.000 0.297 30 V C -0.046 176.036 176.094 -0.020 0.000 1.060 30 V CA -0.809 61.524 62.300 0.055 0.000 1.038 30 V CB 0.823 32.695 31.823 0.083 0.000 1.003 30 V HN 0.540 nan 8.190 nan 0.000 0.481 31 R N 5.691 126.217 120.500 0.044 0.000 2.207 31 R HA 0.168 4.508 4.340 0.001 0.000 0.334 31 R C 0.121 176.529 176.300 0.181 0.000 1.013 31 R CA -0.260 55.865 56.100 0.041 0.000 0.858 31 R CB 0.889 31.227 30.300 0.063 0.000 1.094 31 R HN 0.862 nan 8.270 nan 0.000 0.457 32 W N 2.352 123.659 121.300 0.012 0.000 2.770 32 W HA 0.151 4.811 4.660 -0.001 0.000 0.256 32 W C 0.385 176.905 176.519 0.002 0.000 1.291 32 W CA 0.200 57.550 57.345 0.008 0.000 1.396 32 W CB -0.009 29.453 29.460 0.002 0.000 1.114 32 W HN 0.280 nan 8.180 nan 0.000 0.637 33 L N -0.225 121.121 121.223 0.205 0.000 2.434 33 L HA 0.349 4.689 4.340 0.001 0.000 0.260 33 L C -2.167 174.741 176.870 0.063 0.000 0.983 33 L CA -2.058 52.849 54.840 0.112 0.000 0.820 33 L CB 2.087 44.198 42.059 0.087 0.000 1.361 33 L HN -0.509 nan 8.230 nan 0.000 0.410 34 P HA 0.095 nan 4.420 nan 0.000 0.266 34 P C -0.659 176.635 177.300 -0.010 0.000 1.195 34 P CA -0.103 63.017 63.100 0.033 0.000 0.768 34 P CB 0.631 32.354 31.700 0.039 0.000 0.838 35 A N 2.907 125.703 122.820 -0.040 0.000 2.386 35 A HA 0.188 4.508 4.320 0.001 0.000 0.248 35 A C 0.035 177.496 177.584 -0.204 0.000 1.082 35 A CA -0.154 51.772 52.037 -0.185 0.000 0.789 35 A CB 0.079 18.913 19.000 -0.277 0.000 1.025 35 A HN 0.580 nan 8.150 nan 0.000 0.490 36 E N 0.675 120.682 120.200 -0.323 0.000 2.255 36 E HA 0.388 4.738 4.350 0.001 0.000 0.245 36 E C -1.811 174.633 176.600 -0.259 0.000 0.909 36 E CA -0.027 56.294 56.400 -0.131 0.000 0.747 36 E CB 1.076 30.809 29.700 0.055 0.000 1.215 36 E HN 0.597 nan 8.360 nan 0.000 0.424 37 Y N 0.679 120.906 120.300 -0.121 0.000 2.487 37 Y HA 0.117 4.667 4.550 0.000 0.000 0.337 37 Y C 1.630 177.143 175.900 -0.645 0.000 1.076 37 Y CA -0.873 56.995 58.100 -0.388 0.000 1.115 37 Y CB 1.219 39.482 38.460 -0.329 0.000 1.235 37 Y HN 0.471 nan 8.280 nan 0.000 0.468 38 E N 0.741 120.456 120.200 -0.810 0.000 2.097 38 E HA -0.260 4.090 4.350 0.001 0.000 0.196 38 E C 0.504 176.919 176.600 -0.309 0.000 1.000 38 E CA 2.014 57.974 56.400 -0.734 0.000 0.804 38 E CB 0.120 29.526 29.700 -0.491 0.000 0.740 38 E HN 0.868 nan 8.360 nan 0.000 0.454 39 D N -2.247 117.929 120.400 -0.373 0.000 2.369 39 D HA 0.102 4.742 4.640 0.001 0.000 0.211 39 D C 1.218 177.348 176.300 -0.282 0.000 1.077 39 D CA 0.726 54.500 54.000 -0.377 0.000 0.842 39 D CB 0.535 40.922 40.800 -0.688 0.000 0.947 39 D HN 0.316 nan 8.370 nan 0.000 0.509 40 G N 0.464 109.174 108.800 -0.150 0.000 2.225 40 G HA2 -0.341 3.619 3.960 0.001 0.000 0.254 40 G HA3 -0.341 3.619 3.960 0.001 0.000 0.254 40 G C 0.607 175.631 174.900 0.206 0.000 0.988 40 G CA 0.477 45.618 45.100 0.068 0.000 0.625 40 G HN 0.540 nan 8.290 nan 0.000 0.527 41 F N -2.854 117.125 119.950 0.048 0.000 2.912 41 F HA 0.686 5.213 4.527 0.001 0.000 0.357 41 F C 1.360 176.946 175.800 -0.357 0.000 1.003 41 F CA 0.858 58.854 58.000 -0.008 0.000 1.132 41 F CB 0.182 39.150 39.000 -0.053 0.000 1.055 41 F HN 0.297 nan 8.300 nan 0.000 0.572 42 S N -0.264 114.851 115.700 -0.976 0.000 2.786 42 S HA 0.409 4.879 4.470 0.001 0.000 0.269 42 S C -0.062 173.850 174.600 -1.146 0.000 1.040 42 S CA -0.244 57.288 58.200 -1.112 0.000 1.099 42 S CB -0.264 62.640 63.200 -0.493 0.000 0.936 42 S HN 0.121 nan 8.310 nan 0.000 0.450 43 L N 4.506 125.188 121.223 -0.901 0.000 2.331 43 L HA 0.439 4.779 4.340 0.001 0.000 0.278 43 L C -2.257 174.398 176.870 -0.358 0.000 1.106 43 L CA -1.922 52.475 54.840 -0.737 0.000 0.824 43 L CB 0.695 42.313 42.059 -0.735 0.000 1.142 43 L HN 0.232 nan 8.230 nan 0.000 0.443 44 P HA 0.018 nan 4.420 nan 0.000 0.275 44 P C -0.948 176.363 177.300 0.017 0.000 1.228 44 P CA -0.289 62.848 63.100 0.062 0.000 0.786 44 P CB 0.490 32.280 31.700 0.150 0.000 0.927 45 Y N 0.743 121.123 120.300 0.134 0.000 2.712 45 Y HA 0.212 4.762 4.550 0.000 0.000 0.333 45 Y C 2.069 178.047 175.900 0.131 0.000 1.225 45 Y CA 2.021 60.187 58.100 0.110 0.000 1.499 45 Y CB -0.056 38.443 38.460 0.066 0.000 1.288 45 Y HN 0.811 nan 8.280 nan 0.000 0.575 46 G N 2.400 111.385 108.800 0.308 0.000 2.176 46 G HA2 -0.280 3.680 3.960 0.001 0.000 0.232 46 G HA3 -0.280 3.680 3.960 0.001 0.000 0.232 46 G C 0.965 175.977 174.900 0.186 0.000 0.986 46 G CA 0.255 45.478 45.100 0.205 0.000 0.643 46 G HN 0.823 nan 8.290 nan 0.000 0.522 47 W N 1.468 122.780 121.300 0.020 0.000 2.407 47 W HA 0.135 4.796 4.660 0.001 0.000 0.305 47 W C 0.155 176.668 176.519 -0.009 0.000 1.196 47 W CA 1.851 59.189 57.345 -0.012 0.000 1.311 47 W CB -0.066 29.361 29.460 -0.054 0.000 1.135 47 W HN 0.195 nan 8.180 nan 0.000 0.514 48 T N 2.884 117.584 114.554 0.242 0.000 2.767 48 T HA 0.274 4.625 4.350 0.001 0.000 0.284 48 T C -2.484 172.257 174.700 0.070 0.000 0.973 48 T CA -1.118 61.063 62.100 0.134 0.000 0.996 48 T CB 1.505 70.479 68.868 0.177 0.000 0.927 48 T HN -0.206 nan 8.240 nan 0.000 0.456 49 P HA 0.245 nan 4.420 nan 0.000 0.264 49 P C 1.114 178.433 177.300 0.031 0.000 1.193 49 P CA 0.712 63.819 63.100 0.013 0.000 0.763 49 P CB 0.342 32.035 31.700 -0.012 0.000 0.810 50 G N 1.429 110.250 108.800 0.035 0.000 2.225 50 G HA2 -0.234 3.726 3.960 0.001 0.000 0.254 50 G HA3 -0.234 3.726 3.960 0.001 0.000 0.254 50 G C 0.099 175.029 174.900 0.050 0.000 0.988 50 G CA -0.062 45.058 45.100 0.035 0.000 0.625 50 G HN 0.542 nan 8.290 nan 0.000 0.527 51 V N 2.306 122.266 119.914 0.076 0.000 2.427 51 V HA 0.388 4.508 4.120 0.001 0.000 0.268 51 V C 0.845 177.017 176.094 0.131 0.000 1.046 51 V CA 0.029 62.391 62.300 0.104 0.000 0.970 51 V CB 1.137 33.037 31.823 0.127 0.000 1.001 51 V HN 0.383 nan 8.190 nan 0.000 0.476 52 K N 3.944 124.402 120.400 0.097 0.000 2.098 52 K HA 0.576 4.896 4.320 0.001 0.000 0.244 52 K C 0.029 176.669 176.600 0.065 0.000 1.014 52 K CA -0.791 55.536 56.287 0.067 0.000 0.917 52 K CB 1.091 33.593 32.500 0.002 0.000 1.072 52 K HN 0.521 nan 8.250 nan 0.000 0.477 53 R N 1.452 121.906 120.500 -0.076 0.000 2.360 53 R HA 0.100 4.441 4.340 0.001 0.000 0.318 53 R C -0.693 175.511 176.300 -0.159 0.000 0.950 53 R CA -0.026 55.856 56.100 -0.363 0.000 0.837 53 R CB 0.197 30.021 30.300 -0.794 0.000 1.165 53 R HN 0.889 nan 8.270 nan 0.000 0.458 54 N N 3.006 121.648 118.700 -0.097 0.000 2.721 54 N HA -0.246 4.495 4.740 0.001 0.000 0.249 54 N C 0.397 175.927 175.510 0.033 0.000 1.072 54 N CA 0.854 53.897 53.050 -0.011 0.000 0.710 54 N CB -0.533 37.950 38.487 -0.006 0.000 0.993 54 N HN 1.089 nan 8.380 nan 0.000 0.547 55 G N -2.172 106.583 108.800 -0.075 0.000 2.175 55 G HA2 -0.269 3.691 3.960 0.001 0.000 0.244 55 G HA3 -0.269 3.691 3.960 0.001 0.000 0.244 55 G C -0.139 174.358 174.900 -0.672 0.000 0.982 55 G CA 0.341 45.251 45.100 -0.318 0.000 0.641 55 G HN 0.365 nan 8.290 nan 0.000 0.527 56 F N 0.323 120.246 119.950 -0.045 0.000 2.599 56 F HA 0.612 5.139 4.527 0.000 0.000 0.311 56 F C -2.329 173.449 175.800 -0.037 0.000 1.076 56 F CA -2.444 55.533 58.000 -0.038 0.000 0.937 56 F CB 2.002 40.975 39.000 -0.045 0.000 1.282 56 F HN -0.201 nan 8.300 nan 0.000 0.460 57 P HA 0.101 nan 4.420 nan 0.000 0.268 57 P C -0.770 176.583 177.300 0.088 0.000 1.204 57 P CA -0.150 63.009 63.100 0.098 0.000 0.768 57 P CB 0.475 32.227 31.700 0.087 0.000 0.842 58 V N 2.911 122.869 119.914 0.072 0.000 2.521 58 V HA 0.256 4.376 4.120 0.001 0.000 0.286 58 V C 0.868 176.994 176.094 0.054 0.000 1.034 58 V CA -0.217 62.121 62.300 0.064 0.000 1.045 58 V CB 0.053 31.943 31.823 0.111 0.000 0.974 58 V HN 0.646 nan 8.190 nan 0.000 0.480 59 A N 5.937 128.780 122.820 0.038 0.000 2.366 59 A HA 0.593 4.913 4.320 0.001 0.000 0.272 59 A C -0.284 177.319 177.584 0.032 0.000 1.135 59 A CA -0.551 51.504 52.037 0.029 0.000 0.804 59 A CB 0.073 19.081 19.000 0.014 0.000 1.064 59 A HN 0.725 nan 8.150 nan 0.000 0.499 60 L N 2.346 123.586 121.223 0.027 0.000 2.559 60 L HA 0.063 4.403 4.340 0.001 0.000 0.274 60 L C 1.828 178.712 176.870 0.023 0.000 1.205 60 L CA 1.223 56.078 54.840 0.025 0.000 0.907 60 L CB 0.087 42.155 42.059 0.016 0.000 1.153 60 L HN 0.901 nan 8.230 nan 0.000 0.490 61 A N 3.984 126.821 122.820 0.027 0.000 1.917 61 A HA -0.253 4.068 4.320 0.001 0.000 0.219 61 A C 2.305 179.901 177.584 0.020 0.000 1.182 61 A CA 1.939 53.992 52.037 0.025 0.000 0.633 61 A CB -0.390 18.628 19.000 0.029 0.000 0.819 61 A HN 0.807 nan 8.150 nan 0.000 0.448 62 R N -0.032 120.478 120.500 0.017 0.000 2.092 62 R HA 0.059 4.399 4.340 0.001 0.000 0.231 62 R C 2.140 178.448 176.300 0.014 0.000 1.119 62 R CA 1.766 57.875 56.100 0.015 0.000 0.970 62 R CB -0.874 29.432 30.300 0.010 0.000 0.864 62 R HN 0.396 nan 8.270 nan 0.000 0.440 63 A N -0.225 122.603 122.820 0.013 0.000 1.877 63 A HA -0.088 4.232 4.320 0.001 0.000 0.216 63 A C 2.271 179.864 177.584 0.014 0.000 1.186 63 A CA 1.771 53.815 52.037 0.013 0.000 0.620 63 A CB -0.732 18.275 19.000 0.012 0.000 0.822 63 A HN 0.168 nan 8.150 nan 0.000 0.443 64 V N -0.427 119.495 119.914 0.014 0.000 2.343 64 V HA -0.216 3.904 4.120 0.001 0.000 0.247 64 V C 2.782 178.887 176.094 0.018 0.000 1.051 64 V CA 2.294 64.602 62.300 0.012 0.000 1.036 64 V CB -0.914 30.914 31.823 0.009 0.000 0.654 64 V HN 0.650 nan 8.190 nan 0.000 0.451 65 S N 0.394 116.107 115.700 0.022 0.000 2.368 65 S HA -0.226 4.245 4.470 0.001 0.000 0.225 65 S C 1.949 176.569 174.600 0.034 0.000 1.030 65 S CA 1.899 60.117 58.200 0.029 0.000 0.999 65 S CB -0.455 62.762 63.200 0.028 0.000 0.844 65 S HN 0.650 nan 8.310 nan 0.000 0.459 66 N N 1.158 119.873 118.700 0.025 0.000 2.120 66 N HA -0.039 4.701 4.740 0.001 0.000 0.188 66 N C 1.746 177.273 175.510 0.028 0.000 1.024 66 N CA 1.161 54.226 53.050 0.024 0.000 0.852 66 N CB -0.407 38.090 38.487 0.016 0.000 1.003 66 N HN 0.451 nan 8.380 nan 0.000 0.424 67 E N 0.118 120.333 120.200 0.024 0.000 2.086 67 E HA 0.122 4.473 4.350 0.001 0.000 0.190 67 E C 2.002 178.618 176.600 0.026 0.000 0.975 67 E CA 0.462 56.875 56.400 0.022 0.000 0.813 67 E CB 0.244 29.952 29.700 0.013 0.000 0.768 67 E HN 0.404 nan 8.360 nan 0.000 0.457 68 I N -0.429 120.157 120.570 0.027 0.000 3.445 68 I HA -0.055 4.115 4.170 0.001 0.000 0.288 68 I C 2.051 178.194 176.117 0.044 0.000 1.198 68 I CA 0.227 61.542 61.300 0.026 0.000 1.417 68 I CB 0.317 38.323 38.000 0.011 0.000 1.205 68 I HN -0.139 nan 8.210 nan 0.000 0.448 69 V N 0.575 120.524 119.914 0.059 0.000 2.446 69 V HA -0.032 4.088 4.120 0.001 0.000 0.244 69 V C 1.477 177.677 176.094 0.177 0.000 1.039 69 V CA 0.471 62.827 62.300 0.093 0.000 1.045 69 V CB -0.550 31.319 31.823 0.078 0.000 0.681 69 V HN 0.311 nan 8.190 nan 0.000 0.459 70 R N 1.211 121.790 120.500 0.132 0.000 2.523 70 R HA 0.084 4.425 4.340 0.001 0.000 0.281 70 R C -0.746 175.692 176.300 0.231 0.000 0.969 70 R CA 0.421 56.597 56.100 0.127 0.000 1.093 70 R CB -0.012 30.323 30.300 0.058 0.000 0.917 70 R HN 0.430 nan 8.270 nan 0.000 0.408 71 F N 2.696 122.649 119.950 0.005 0.000 2.678 71 F HA 0.519 5.046 4.527 0.000 0.000 0.308 71 F C -2.855 172.948 175.800 0.006 0.000 1.118 71 F CA -2.767 55.236 58.000 0.005 0.000 0.959 71 F CB 0.797 39.801 39.000 0.006 0.000 1.305 71 F HN 0.388 nan 8.300 nan 0.000 0.443 72 P HA 0.273 nan 4.420 nan 0.000 0.271 72 P C 0.561 177.676 177.300 -0.310 0.000 1.233 72 P CA -0.152 62.846 63.100 -0.172 0.000 0.764 72 P CB 1.257 32.955 31.700 -0.004 0.000 0.825 73 T N 0.908 115.210 114.554 -0.419 0.000 2.778 73 T HA -0.203 4.148 4.350 0.001 0.000 0.269 73 T C 1.255 175.924 174.700 -0.051 0.000 1.050 73 T CA 1.895 63.793 62.100 -0.336 0.000 1.137 73 T CB -0.557 68.174 68.868 -0.229 0.000 0.860 73 T HN 0.620 nan 8.240 nan 0.000 0.468 74 D N 1.127 121.516 120.400 -0.020 0.000 2.310 74 D HA -0.122 4.518 4.640 0.001 0.000 0.212 74 D C 1.864 178.217 176.300 0.087 0.000 0.965 74 D CA 0.702 54.721 54.000 0.032 0.000 0.879 74 D CB -0.354 40.455 40.800 0.015 0.000 0.921 74 D HN 0.244 nan 8.370 nan 0.000 0.510 75 Q N 0.021 119.918 119.800 0.161 0.000 2.432 75 Q HA 0.130 4.470 4.340 0.001 0.000 0.205 75 Q C 1.019 177.161 176.000 0.236 0.000 0.945 75 Q CA -0.267 55.658 55.803 0.204 0.000 0.924 75 Q CB 0.071 28.969 28.738 0.266 0.000 1.016 75 Q HN 0.462 nan 8.270 nan 0.000 0.503 76 L N 2.254 123.683 121.223 0.343 0.000 2.615 76 L HA -0.067 4.273 4.340 0.001 0.000 0.284 76 L C -0.585 176.361 176.870 0.127 0.000 1.237 76 L CA 0.742 55.758 54.840 0.294 0.000 0.905 76 L CB 0.493 42.713 42.059 0.269 0.000 1.149 76 L HN -0.069 nan 8.230 nan 0.000 0.499 77 T N 6.411 121.006 114.554 0.069 0.000 2.801 77 T HA 0.405 4.755 4.350 0.001 0.000 0.306 77 T C -2.175 172.546 174.700 0.034 0.000 1.020 77 T CA -0.887 61.233 62.100 0.032 0.000 0.948 77 T CB 0.879 69.744 68.868 -0.005 0.000 0.962 77 T HN 0.509 nan 8.240 nan 0.000 0.465 78 P HA 0.156 nan 4.420 nan 0.000 0.267 78 P C -0.358 176.954 177.300 0.020 0.000 1.205 78 P CA -0.450 62.670 63.100 0.034 0.000 0.765 78 P CB 0.447 32.165 31.700 0.029 0.000 0.828 79 D N 2.426 122.839 120.400 0.022 0.000 2.344 79 D HA -0.013 4.628 4.640 0.001 0.000 0.253 79 D C 0.860 177.154 176.300 -0.011 0.000 1.255 79 D CA 0.214 54.216 54.000 0.003 0.000 0.894 79 D CB 0.620 41.425 40.800 0.009 0.000 1.067 79 D HN 0.308 nan 8.370 nan 0.000 0.492 80 Q N 2.272 122.062 119.800 -0.017 0.000 2.297 80 Q HA -0.164 4.176 4.340 0.001 0.000 0.208 80 Q C 0.368 176.346 176.000 -0.038 0.000 0.981 80 Q CA 1.105 56.896 55.803 -0.021 0.000 0.876 80 Q CB 0.302 29.028 28.738 -0.019 0.000 0.921 80 Q HN 0.525 nan 8.270 nan 0.000 0.446 81 E N -0.544 119.620 120.200 -0.060 0.000 2.734 81 E HA 0.147 4.498 4.350 0.001 0.000 0.211 81 E C -0.745 175.768 176.600 -0.145 0.000 0.991 81 E CA -0.084 56.262 56.400 -0.089 0.000 1.065 81 E CB 0.754 30.400 29.700 -0.091 0.000 1.047 81 E HN -0.062 nan 8.360 nan 0.000 0.470 82 R N 0.393 120.818 120.500 -0.124 0.000 2.621 82 R HA 0.375 4.716 4.340 0.001 0.000 0.284 82 R C -0.454 175.829 176.300 -0.028 0.000 0.998 82 R CA -0.605 55.395 56.100 -0.168 0.000 0.895 82 R CB 1.719 31.858 30.300 -0.269 0.000 1.195 82 R HN 0.142 nan 8.270 nan 0.000 0.450 83 S N 1.095 116.804 115.700 0.014 0.000 2.632 83 S HA 0.170 4.641 4.470 0.001 0.000 0.271 83 S C 1.124 175.810 174.600 0.142 0.000 1.260 83 S CA -0.716 57.524 58.200 0.067 0.000 1.010 83 S CB 1.091 64.325 63.200 0.057 0.000 0.965 83 S HN 0.543 nan 8.310 nan 0.000 0.534 84 L N 1.154 122.444 121.223 0.112 0.000 2.265 84 L HA 0.073 4.413 4.340 0.001 0.000 0.215 84 L C 2.218 179.169 176.870 0.135 0.000 1.117 84 L CA 1.609 56.521 54.840 0.119 0.000 0.782 84 L CB -1.087 41.019 42.059 0.079 0.000 0.914 84 L HN 0.921 nan 8.230 nan 0.000 0.441 85 M N -1.673 118.011 119.600 0.139 0.000 2.267 85 M HA -0.230 4.250 4.480 0.001 0.000 0.263 85 M C 1.923 178.360 176.300 0.228 0.000 1.063 85 M CA 1.542 56.936 55.300 0.157 0.000 1.090 85 M CB -0.716 31.960 32.600 0.126 0.000 1.392 85 M HN 0.341 nan 8.290 nan 0.000 0.422 86 F N 0.118 120.113 119.950 0.074 0.000 2.134 86 F HA -0.222 4.305 4.527 0.001 0.000 0.299 86 F C 2.218 178.082 175.800 0.106 0.000 1.097 86 F CA 1.964 60.015 58.000 0.085 0.000 1.264 86 F CB -0.555 38.472 39.000 0.046 0.000 1.001 86 F HN 0.259 nan 8.300 nan 0.000 0.479 87 M N 0.143 119.770 119.600 0.043 0.000 2.099 87 M HA -0.211 4.270 4.480 0.001 0.000 0.262 87 M C 2.163 178.428 176.300 -0.058 0.000 1.067 87 M CA 1.834 57.090 55.300 -0.072 0.000 1.124 87 M CB -0.917 31.694 32.600 0.018 0.000 1.353 87 M HN 0.287 nan 8.290 nan 0.000 0.410 88 Q N 0.003 119.816 119.800 0.022 0.000 2.084 88 Q HA -0.206 4.135 4.340 0.001 0.000 0.202 88 Q C 1.883 177.885 176.000 0.003 0.000 0.978 88 Q CA 2.196 58.004 55.803 0.009 0.000 0.844 88 Q CB -0.964 27.806 28.738 0.053 0.000 0.898 88 Q HN 0.709 nan 8.270 nan 0.000 0.426 89 W N 0.301 121.554 121.300 -0.078 0.000 2.342 89 W HA -0.148 4.512 4.660 0.000 0.000 0.297 89 W C 1.628 178.073 176.519 -0.123 0.000 1.213 89 W CA 1.702 59.002 57.345 -0.075 0.000 1.251 89 W CB -0.566 28.874 29.460 -0.034 0.000 1.136 89 W HN 0.307 nan 8.180 nan 0.000 0.526 90 G N 0.429 109.193 108.800 -0.061 0.000 2.491 90 G HA2 -0.400 3.560 3.960 0.001 0.000 0.218 90 G HA3 -0.400 3.560 3.960 0.001 0.000 0.218 90 G C 1.431 176.182 174.900 -0.248 0.000 1.180 90 G CA 1.335 46.331 45.100 -0.173 0.000 0.774 90 G HN 0.434 nan 8.290 nan 0.000 0.562 91 Q N -0.538 119.102 119.800 -0.267 0.000 2.084 91 Q HA -0.074 4.266 4.340 0.001 0.000 0.202 91 Q C 2.503 178.151 176.000 -0.587 0.000 0.978 91 Q CA 1.312 56.878 55.803 -0.394 0.000 0.844 91 Q CB -0.219 28.309 28.738 -0.350 0.000 0.898 91 Q HN 0.418 nan 8.270 nan 0.000 0.426 92 L N 0.527 121.456 121.223 -0.490 0.000 2.017 92 L HA -0.175 4.165 4.340 0.001 0.000 0.208 92 L C 2.190 178.770 176.870 -0.482 0.000 1.073 92 L CA 1.499 56.039 54.840 -0.501 0.000 0.745 92 L CB -0.657 41.065 42.059 -0.561 0.000 0.894 92 L HN 0.376 nan 8.230 nan 0.000 0.432 93 L N -0.272 120.594 121.223 -0.596 0.000 2.046 93 L HA -0.225 4.115 4.340 0.001 0.000 0.208 93 L C 2.281 179.047 176.870 -0.173 0.000 1.077 93 L CA 2.192 56.781 54.840 -0.418 0.000 0.747 93 L CB -1.085 40.748 42.059 -0.376 0.000 0.896 93 L HN 0.525 nan 8.230 nan 0.000 0.432 94 D N -1.161 119.150 120.400 -0.149 0.000 2.149 94 D HA -0.267 4.373 4.640 0.001 0.000 0.198 94 D C 1.725 178.116 176.300 0.151 0.000 0.990 94 D CA 1.566 55.566 54.000 -0.000 0.000 0.839 94 D CB -0.105 40.693 40.800 -0.002 0.000 0.948 94 D HN 0.673 nan 8.370 nan 0.000 0.460 95 H N -0.892 118.130 119.070 -0.080 0.000 2.547 95 H HA -0.040 4.516 4.556 0.000 0.000 0.272 95 H C 1.221 176.509 175.328 -0.066 0.000 0.989 95 H CA 0.283 56.294 56.048 -0.062 0.000 1.214 95 H CB 0.512 30.216 29.762 -0.098 0.000 1.389 95 H HN 0.109 nan 8.280 nan 0.000 0.577 96 D N 0.432 120.848 120.400 0.027 0.000 2.305 96 D HA -0.036 4.604 4.640 0.001 0.000 0.206 96 D C 1.921 178.238 176.300 0.029 0.000 0.974 96 D CA 0.382 54.380 54.000 -0.004 0.000 0.871 96 D CB 0.428 41.197 40.800 -0.052 0.000 0.947 96 D HN 0.349 nan 8.370 nan 0.000 0.516 97 L N -0.052 121.202 121.223 0.052 0.000 2.262 97 L HA 0.169 4.509 4.340 0.001 0.000 0.197 97 L C 0.321 177.257 176.870 0.110 0.000 1.073 97 L CA 0.543 55.426 54.840 0.071 0.000 0.800 97 L CB 0.069 42.167 42.059 0.064 0.000 0.987 97 L HN -0.003 nan 8.230 nan 0.000 0.470 98 D N -1.355 119.133 120.400 0.146 0.000 2.947 98 D HA 0.292 4.932 4.640 0.001 0.000 0.224 98 D C -1.544 174.905 176.300 0.249 0.000 1.230 98 D CA -0.358 53.768 54.000 0.210 0.000 0.871 98 D CB 2.846 43.816 40.800 0.283 0.000 1.671 98 D HN -0.177 nan 8.370 nan 0.000 0.507 99 F N 0.987 120.971 119.950 0.056 0.000 2.562 99 F HA 0.363 4.890 4.527 0.000 0.000 0.319 99 F C -1.064 174.774 175.800 0.063 0.000 1.154 99 F CA -0.326 57.680 58.000 0.011 0.000 0.931 99 F CB 2.273 41.233 39.000 -0.067 0.000 1.198 99 F HN 0.198 nan 8.300 nan 0.000 0.444 100 T N 7.851 122.090 114.554 -0.526 0.000 2.910 100 T HA 0.319 4.670 4.350 0.001 0.000 0.323 100 T C -2.413 171.896 174.700 -0.650 0.000 1.091 100 T CA -1.064 60.834 62.100 -0.337 0.000 0.960 100 T CB 0.309 69.156 68.868 -0.036 0.000 1.024 100 T HN 0.358 nan 8.240 nan 0.000 0.509 101 P HA 0.230 nan 4.420 nan 0.000 0.266 101 P C -0.358 176.823 177.300 -0.198 0.000 1.195 101 P CA -0.101 62.776 63.100 -0.370 0.000 0.768 101 P CB 1.206 32.813 31.700 -0.155 0.000 0.838 102 E N 1.562 121.686 120.200 -0.127 0.000 2.369 102 E HA 0.440 4.790 4.350 0.001 0.000 0.270 102 E C -2.041 174.549 176.600 -0.017 0.000 0.909 102 E CA -1.799 54.567 56.400 -0.057 0.000 0.775 102 E CB 0.975 30.651 29.700 -0.041 0.000 1.270 102 E HN 0.487 nan 8.360 nan 0.000 0.445 103 P HA 0.211 nan 4.420 nan 0.000 0.271 103 P C -0.872 176.437 177.300 0.015 0.000 1.218 103 P CA -0.323 62.780 63.100 0.005 0.000 0.780 103 P CB 0.874 32.578 31.700 0.005 0.000 0.901 104 A N 0.000 122.831 122.820 0.018 0.000 2.254 104 A HA 0.000 4.320 4.320 0.001 0.000 0.244 104 A CA 0.000 52.050 52.037 0.022 0.000 0.836 104 A CB 0.000 19.013 19.000 0.021 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486