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 2ox5_1_F DATA FIRST_RESID 1 DATA SEQUENCE STVDELTAAF TGGAATGEGG LTLTAPEIAE NGNTVPIEVK APGAVAIXLL DATA SEQUENCE AAGNPEPAVA TFNFGPAAAD QRAATRIRLA QTQDVIALAK XADGSVVKAQ DATA SEQUENCE TTVKVTIGGX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXH DATA SEQUENCE GS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.011 0.000 1.055 1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 1 S CB 0.000 63.215 63.200 0.024 0.000 0.593 2 T N -1.762 112.799 114.554 0.011 0.000 2.926 2 T HA 0.687 5.037 4.350 0.000 0.000 0.289 2 T C 1.149 175.854 174.700 0.008 0.000 1.054 2 T CA -0.325 61.780 62.100 0.008 0.000 1.015 2 T CB 0.978 69.852 68.868 0.009 0.000 1.167 2 T HN 0.797 nan 8.240 nan 0.000 0.526 3 V N 1.020 120.937 119.914 0.006 0.000 2.332 3 V HA -0.158 3.962 4.120 0.000 0.000 0.248 3 V C 2.409 178.511 176.094 0.014 0.000 1.055 3 V CA 2.216 64.519 62.300 0.005 0.000 1.038 3 V CB -0.902 30.923 31.823 0.004 0.000 0.651 3 V HN 0.881 nan 8.190 nan 0.000 0.450 4 D N -0.209 120.201 120.400 0.017 0.000 2.123 4 D HA -0.162 4.478 4.640 0.000 0.000 0.196 4 D C 2.275 178.593 176.300 0.030 0.000 0.992 4 D CA 1.418 55.432 54.000 0.023 0.000 0.833 4 D CB -0.130 40.681 40.800 0.019 0.000 0.954 4 D HN 0.568 nan 8.370 nan 0.000 0.455 5 E N -0.155 120.060 120.200 0.026 0.000 2.047 5 E HA -0.069 4.281 4.350 0.000 0.000 0.191 5 E C 2.332 178.955 176.600 0.040 0.000 0.987 5 E CA 0.389 56.807 56.400 0.030 0.000 0.799 5 E CB -0.055 29.660 29.700 0.025 0.000 0.752 5 E HN 0.214 nan 8.360 nan 0.000 0.449 6 L N 0.678 121.920 121.223 0.032 0.000 2.083 6 L HA -0.180 4.160 4.340 0.000 0.000 0.209 6 L C 2.505 179.417 176.870 0.070 0.000 1.083 6 L CA 1.170 56.032 54.840 0.037 0.000 0.752 6 L CB -0.472 41.588 42.059 0.002 0.000 0.899 6 L HN 0.203 nan 8.230 nan 0.000 0.433 7 T N -0.164 114.427 114.554 0.062 0.000 2.652 7 T HA -0.229 4.121 4.350 0.000 0.000 0.267 7 T C 1.982 176.762 174.700 0.134 0.000 1.039 7 T CA 1.482 63.643 62.100 0.102 0.000 1.153 7 T CB -0.312 68.597 68.868 0.069 0.000 0.863 7 T HN 0.463 nan 8.240 nan 0.000 0.428 8 A N 1.378 124.250 122.820 0.086 0.000 1.933 8 A HA 0.150 4.470 4.320 0.000 0.000 0.218 8 A C 2.644 180.274 177.584 0.077 0.000 1.175 8 A CA 1.873 53.952 52.037 0.070 0.000 0.628 8 A CB -1.106 17.922 19.000 0.046 0.000 0.814 8 A HN 0.516 nan 8.150 nan 0.000 0.444 9 A N -1.166 121.708 122.820 0.090 0.000 1.877 9 A HA -0.073 4.247 4.320 0.000 0.000 0.216 9 A C 2.050 179.716 177.584 0.135 0.000 1.186 9 A CA 1.687 53.779 52.037 0.092 0.000 0.620 9 A CB -0.749 18.303 19.000 0.087 0.000 0.822 9 A HN 0.601 nan 8.150 nan 0.000 0.443 10 F N 1.663 121.618 119.950 0.008 0.000 2.134 10 F HA -0.146 4.381 4.527 0.000 0.000 0.299 10 F C 2.679 178.488 175.800 0.015 0.000 1.097 10 F CA 2.254 60.261 58.000 0.012 0.000 1.264 10 F CB -0.406 38.603 39.000 0.016 0.000 1.001 10 F HN 0.340 nan 8.300 nan 0.000 0.479 11 T N -2.972 111.631 114.554 0.083 0.000 3.081 11 T HA 0.253 4.603 4.350 0.000 0.000 0.255 11 T C 1.678 176.357 174.700 -0.035 0.000 1.113 11 T CA 0.536 62.627 62.100 -0.015 0.000 1.082 11 T CB -0.478 68.424 68.868 0.056 0.000 0.939 11 T HN 0.603 nan 8.240 nan 0.000 0.506 12 G N 0.985 109.776 108.800 -0.015 0.000 2.179 12 G HA2 0.076 4.036 3.960 0.000 0.000 0.257 12 G HA3 0.076 4.036 3.960 0.000 0.000 0.257 12 G C 1.114 176.015 174.900 0.002 0.000 1.010 12 G CA 0.445 45.537 45.100 -0.012 0.000 0.736 12 G HN 1.776 nan 8.290 nan 0.000 0.513 13 G N -1.951 106.859 108.800 0.017 0.000 2.179 13 G HA2 0.166 4.126 3.960 0.000 0.000 0.260 13 G HA3 0.166 4.126 3.960 0.000 0.000 0.260 13 G C 0.854 175.764 174.900 0.016 0.000 0.977 13 G CA 1.216 46.327 45.100 0.019 0.000 0.641 13 G HN 2.317 nan 8.290 nan 0.000 0.533 14 A N 0.100 122.927 122.820 0.011 0.000 2.351 14 A HA 0.869 5.189 4.320 0.000 0.000 0.257 14 A C 1.002 178.597 177.584 0.019 0.000 1.087 14 A CA 0.830 52.872 52.037 0.009 0.000 0.798 14 A CB 0.546 19.545 19.000 -0.002 0.000 1.033 14 A HN 2.085 nan 8.150 nan 0.000 0.488 15 A N 1.393 124.224 122.820 0.018 0.000 2.477 15 A HA 0.498 4.818 4.320 0.000 0.000 0.246 15 A C 0.921 178.522 177.584 0.029 0.000 1.078 15 A CA 0.501 52.552 52.037 0.023 0.000 0.770 15 A CB -0.578 18.433 19.000 0.018 0.000 1.011 15 A HN 1.507 nan 8.150 nan 0.000 0.494 16 T N 1.135 115.712 114.554 0.039 0.000 2.897 16 T HA 0.565 4.915 4.350 0.000 0.000 0.294 16 T C 0.672 175.394 174.700 0.037 0.000 1.004 16 T CA -0.086 62.043 62.100 0.048 0.000 1.106 16 T CB 1.358 70.264 68.868 0.064 0.000 0.949 16 T HN 1.026 nan 8.240 nan 0.000 0.520 17 G N 1.267 110.089 108.800 0.037 0.000 2.525 17 G HA2 0.588 4.548 3.960 0.000 0.000 0.287 17 G HA3 0.588 4.548 3.960 0.000 0.000 0.287 17 G C -0.480 174.439 174.900 0.031 0.000 1.350 17 G CA -0.948 44.169 45.100 0.029 0.000 1.039 17 G HN 1.038 nan 8.290 nan 0.000 0.513 18 E N -1.796 118.419 120.200 0.025 0.000 2.369 18 E HA 0.592 4.942 4.350 0.000 0.000 0.270 18 E C 0.080 176.692 176.600 0.020 0.000 0.909 18 E CA -0.445 55.969 56.400 0.023 0.000 0.775 18 E CB 1.667 31.378 29.700 0.018 0.000 1.270 18 E HN 1.704 nan 8.360 nan 0.000 0.445 19 G N -0.158 108.653 108.800 0.019 0.000 2.828 19 G HA2 0.139 4.099 3.960 0.000 0.000 0.463 19 G HA3 0.139 4.099 3.960 0.000 0.000 0.463 19 G C 0.748 175.657 174.900 0.016 0.000 1.394 19 G CA 0.283 45.391 45.100 0.014 0.000 0.862 19 G HN 1.789 nan 8.290 nan 0.000 0.540 20 G N -2.215 106.590 108.800 0.009 0.000 2.155 20 G HA2 0.185 4.145 3.960 0.000 0.000 0.257 20 G HA3 0.185 4.145 3.960 0.000 0.000 0.257 20 G C 0.252 175.157 174.900 0.008 0.000 0.983 20 G CA 1.500 46.603 45.100 0.006 0.000 0.676 20 G HN 2.343 nan 8.290 nan 0.000 0.528 21 L N 0.407 121.636 121.223 0.011 0.000 2.505 21 L HA 0.762 5.102 4.340 0.000 0.000 0.266 21 L C -0.408 176.466 176.870 0.007 0.000 0.954 21 L CA -0.313 54.535 54.840 0.014 0.000 0.852 21 L CB 2.030 44.109 42.059 0.035 0.000 1.282 21 L HN 0.074 nan 8.230 nan 0.000 0.403 22 T N 5.946 120.499 114.554 -0.002 0.000 2.771 22 T HA 0.517 4.867 4.350 0.000 0.000 0.281 22 T C -0.655 174.041 174.700 -0.006 0.000 0.982 22 T CA -0.281 61.816 62.100 -0.006 0.000 0.978 22 T CB 1.118 69.977 68.868 -0.015 0.000 0.930 22 T HN 0.571 nan 8.240 nan 0.000 0.447 23 L N 3.635 124.857 121.223 -0.002 0.000 2.305 23 L HA 0.494 4.834 4.340 0.000 0.000 0.284 23 L C -0.526 176.342 176.870 -0.005 0.000 1.013 23 L CA -0.427 54.413 54.840 -0.002 0.000 0.819 23 L CB 1.247 43.309 42.059 0.005 0.000 1.227 23 L HN 0.646 nan 8.230 nan 0.000 0.417 24 T N 4.185 118.733 114.554 -0.009 0.000 2.770 24 T HA 0.751 5.101 4.350 0.000 0.000 0.283 24 T C -0.273 174.424 174.700 -0.005 0.000 0.988 24 T CA -0.409 61.686 62.100 -0.009 0.000 0.957 24 T CB 1.575 70.434 68.868 -0.014 0.000 0.930 24 T HN 0.703 nan 8.240 nan 0.000 0.443 25 A N 4.444 127.263 122.820 -0.002 0.000 2.566 25 A HA 0.963 5.283 4.320 0.000 0.000 0.292 25 A C -2.783 174.802 177.584 0.001 0.000 1.112 25 A CA -1.649 50.389 52.037 0.001 0.000 0.707 25 A CB 0.880 19.882 19.000 0.004 0.000 1.302 25 A HN 0.582 nan 8.150 nan 0.000 0.409 26 P HA 0.331 nan 4.420 nan 0.000 0.278 26 P C 0.059 177.360 177.300 0.002 0.000 1.238 26 P CA -0.176 62.925 63.100 0.001 0.000 0.794 26 P CB 0.951 32.652 31.700 0.002 0.000 0.955 27 E N 0.995 121.196 120.200 0.001 0.000 2.085 27 E HA -0.102 4.248 4.350 0.000 0.000 0.194 27 E C 0.730 177.331 176.600 0.002 0.000 0.994 27 E CA 1.020 57.421 56.400 0.001 0.000 0.801 27 E CB -0.023 29.678 29.700 0.001 0.000 0.743 27 E HN 0.422 nan 8.360 nan 0.000 0.453 28 I N -0.396 120.175 120.570 0.002 0.000 2.499 28 I HA 0.391 4.561 4.170 0.000 0.000 0.288 28 I C -1.656 174.463 176.117 0.002 0.000 1.048 28 I CA -0.870 60.431 61.300 0.002 0.000 1.062 28 I CB 1.571 39.572 38.000 0.002 0.000 1.238 28 I HN -0.120 nan 8.210 nan 0.000 0.426 29 A N 6.485 129.307 122.820 0.003 0.000 2.249 29 A HA 0.463 4.783 4.320 0.000 0.000 0.314 29 A C 0.639 178.225 177.584 0.003 0.000 1.290 29 A CA -0.527 51.512 52.037 0.003 0.000 0.893 29 A CB 0.631 19.634 19.000 0.004 0.000 1.165 29 A HN 0.811 nan 8.150 nan 0.000 0.530 30 E N 1.361 121.562 120.200 0.003 0.000 2.072 30 E HA -0.108 4.242 4.350 0.000 0.000 0.191 30 E C 0.141 176.743 176.600 0.002 0.000 0.985 30 E CA 0.940 57.341 56.400 0.002 0.000 0.801 30 E CB 0.072 29.774 29.700 0.002 0.000 0.750 30 E HN 0.658 nan 8.360 nan 0.000 0.452 31 N N 0.281 118.983 118.700 0.003 0.000 2.511 31 N HA 0.131 4.871 4.740 0.000 0.000 0.249 31 N C 0.546 176.058 175.510 0.004 0.000 0.971 31 N CA -0.047 53.005 53.050 0.003 0.000 0.938 31 N CB 1.305 39.794 38.487 0.003 0.000 1.131 31 N HN -0.022 nan 8.380 nan 0.000 0.505 32 G N 2.470 111.272 108.800 0.003 0.000 2.679 32 G HA2 -0.167 3.793 3.960 0.000 0.000 0.212 32 G HA3 -0.167 3.793 3.960 0.000 0.000 0.212 32 G C 1.090 175.993 174.900 0.004 0.000 1.137 32 G CA 0.075 45.178 45.100 0.004 0.000 0.787 32 G HN 0.568 nan 8.290 nan 0.000 0.534 33 N N -0.078 118.624 118.700 0.004 0.000 2.494 33 N HA -0.042 4.698 4.740 0.000 0.000 0.182 33 N C 0.361 175.875 175.510 0.005 0.000 1.076 33 N CA 0.858 53.910 53.050 0.004 0.000 0.908 33 N CB 0.371 38.859 38.487 0.003 0.000 0.967 33 N HN 0.232 nan 8.380 nan 0.000 0.449 34 T N 0.742 115.300 114.554 0.007 0.000 3.233 34 T HA 0.275 4.625 4.350 0.000 0.000 0.324 34 T C -1.336 173.369 174.700 0.010 0.000 0.992 34 T CA -0.388 61.718 62.100 0.009 0.000 1.414 34 T CB -0.270 68.603 68.868 0.008 0.000 0.935 34 T HN -0.312 nan 8.240 nan 0.000 0.544 35 V N 7.049 126.970 119.914 0.012 0.000 2.398 35 V HA 0.570 4.690 4.120 0.000 0.000 0.286 35 V C -2.121 173.983 176.094 0.016 0.000 1.026 35 V CA -2.086 60.221 62.300 0.012 0.000 0.868 35 V CB 1.601 33.430 31.823 0.011 0.000 0.982 35 V HN 0.591 nan 8.190 nan 0.000 0.443 36 P HA 0.384 nan 4.420 nan 0.000 0.282 36 P C -1.097 176.209 177.300 0.011 0.000 1.262 36 P CA -0.052 63.055 63.100 0.012 0.000 0.773 36 P CB 1.031 32.735 31.700 0.007 0.000 0.879 37 I N 2.285 122.863 120.570 0.013 0.000 2.533 37 I HA 0.423 4.593 4.170 0.000 0.000 0.290 37 I C 0.192 176.299 176.117 -0.017 0.000 1.056 37 I CA -0.700 60.604 61.300 0.007 0.000 1.057 37 I CB 2.257 40.274 38.000 0.028 0.000 1.240 37 I HN 0.389 nan 8.210 nan 0.000 0.423 38 E N 4.946 125.128 120.200 -0.030 0.000 2.266 38 E HA 0.707 5.057 4.350 0.000 0.000 0.268 38 E C -1.552 175.011 176.600 -0.062 0.000 0.879 38 E CA -0.615 55.748 56.400 -0.062 0.000 0.762 38 E CB 3.066 32.737 29.700 -0.047 0.000 1.199 38 E HN 0.465 nan 8.360 nan 0.000 0.422 39 V N 0.700 120.555 119.914 -0.098 0.000 2.823 39 V HA 0.754 4.874 4.120 0.000 0.000 0.312 39 V C -1.179 174.879 176.094 -0.060 0.000 1.072 39 V CA -0.896 61.367 62.300 -0.062 0.000 0.937 39 V CB 1.625 33.421 31.823 -0.045 0.000 1.013 39 V HN 0.741 nan 8.190 nan 0.000 0.430 40 K N 2.410 122.785 120.400 -0.041 0.000 2.501 40 K HA 0.907 5.227 4.320 0.000 0.000 0.252 40 K C -1.062 175.511 176.600 -0.045 0.000 0.934 40 K CA -0.500 55.749 56.287 -0.063 0.000 0.797 40 K CB 2.523 34.979 32.500 -0.074 0.000 1.270 40 K HN 1.458 nan 8.250 nan 0.000 0.431 41 A N 3.350 126.127 122.820 -0.072 0.000 2.876 41 A HA 0.400 4.720 4.320 0.000 0.000 0.309 41 A C -2.783 174.748 177.584 -0.088 0.000 1.168 41 A CA -1.420 50.593 52.037 -0.041 0.000 0.762 41 A CB 0.621 19.638 19.000 0.029 0.000 1.262 41 A HN 0.506 nan 8.150 nan 0.000 0.435 42 P HA 0.252 nan 4.420 nan 0.000 0.261 42 P C 1.270 178.528 177.300 -0.071 0.000 1.183 42 P CA 2.350 65.392 63.100 -0.096 0.000 0.761 42 P CB 0.718 32.379 31.700 -0.066 0.000 0.785 43 G N 2.299 111.049 108.800 -0.085 0.000 2.225 43 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 43 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 43 G C 0.460 175.351 174.900 -0.015 0.000 0.988 43 G CA -0.028 45.046 45.100 -0.044 0.000 0.625 43 G HN 0.853 nan 8.290 nan 0.000 0.527 44 A N 0.403 123.213 122.820 -0.015 0.000 2.520 44 A HA 0.598 4.918 4.320 0.000 0.000 0.245 44 A C 1.820 179.502 177.584 0.164 0.000 1.072 44 A CA 0.880 52.967 52.037 0.084 0.000 0.761 44 A CB 0.626 19.710 19.000 0.141 0.000 1.004 44 A HN 1.653 nan 8.150 nan 0.000 0.499 45 V N -0.060 119.963 119.914 0.182 0.000 2.788 45 V HA 0.472 4.592 4.120 0.000 0.000 0.251 45 V C 0.841 177.125 176.094 0.316 0.000 1.068 45 V CA 1.176 63.606 62.300 0.216 0.000 1.090 45 V CB -1.280 30.609 31.823 0.109 0.000 0.710 45 V HN 1.690 nan 8.190 nan 0.000 0.467 46 A N -0.499 122.531 122.820 0.349 0.000 2.547 46 A HA 0.844 5.164 4.320 0.000 0.000 0.297 46 A C -1.023 176.858 177.584 0.495 0.000 1.056 46 A CA -0.593 51.675 52.037 0.386 0.000 0.688 46 A CB 1.664 20.888 19.000 0.373 0.000 1.282 46 A HN 0.270 nan 8.150 nan 0.000 0.400 50 L N 1.919 123.112 121.223 -0.050 0.000 2.371 50 L HA 0.917 5.257 4.340 0.000 0.000 0.262 50 L C -0.341 176.517 176.870 -0.020 0.000 1.006 50 L CA -0.724 54.091 54.840 -0.043 0.000 0.818 50 L CB 2.213 44.243 42.059 -0.048 0.000 1.354 50 L HN 0.669 nan 8.230 nan 0.000 0.415 51 A N 0.851 123.661 122.820 -0.016 0.000 2.323 51 A HA 0.690 5.010 4.320 0.000 0.000 0.305 51 A C 0.540 178.120 177.584 -0.006 0.000 1.275 51 A CA -0.123 51.910 52.037 -0.008 0.000 0.804 51 A CB 1.339 20.335 19.000 -0.006 0.000 1.152 51 A HN 0.870 nan 8.150 nan 0.000 0.487 52 A N 1.870 124.688 122.820 -0.004 0.000 2.168 52 A HA 0.273 4.593 4.320 0.000 0.000 0.215 52 A C 1.639 179.222 177.584 -0.001 0.000 1.152 52 A CA 1.715 53.751 52.037 -0.002 0.000 0.716 52 A CB -0.104 18.896 19.000 0.000 0.000 0.794 52 A HN 1.308 nan 8.150 nan 0.000 0.465 53 G N -1.057 107.742 108.800 -0.001 0.000 3.192 53 G HA2 0.157 4.117 3.960 0.000 0.000 0.239 53 G HA3 0.157 4.117 3.960 0.000 0.000 0.239 53 G C 0.191 175.090 174.900 -0.001 0.000 1.084 53 G CA -0.354 44.746 45.100 -0.000 0.000 0.784 53 G HN 0.332 nan 8.290 nan 0.000 0.540 54 N N 1.040 119.739 118.700 -0.002 0.000 2.424 54 N HA 0.268 5.008 4.740 0.000 0.000 0.257 54 N C -1.440 174.069 175.510 -0.002 0.000 1.250 54 N CA -1.735 51.314 53.050 -0.002 0.000 0.946 54 N CB 1.259 39.743 38.487 -0.004 0.000 1.175 54 N HN -0.182 nan 8.380 nan 0.000 0.477 55 P HA -0.054 nan 4.420 nan 0.000 0.218 55 P C -0.392 176.908 177.300 -0.000 0.000 1.148 55 P CA 1.523 64.623 63.100 -0.001 0.000 0.822 55 P CB 0.378 32.078 31.700 -0.001 0.000 0.784 56 E N -1.929 118.270 120.200 -0.001 0.000 2.293 56 E HA 0.211 4.561 4.350 0.000 0.000 0.270 56 E C -2.030 174.567 176.600 -0.006 0.000 0.879 56 E CA -2.061 54.339 56.400 -0.001 0.000 0.756 56 E CB 1.620 31.321 29.700 0.002 0.000 1.208 56 E HN -0.019 nan 8.360 nan 0.000 0.428 57 P HA 0.082 nan 4.420 nan 0.000 0.230 57 P C 0.237 177.522 177.300 -0.024 0.000 1.168 57 P CA 0.252 63.344 63.100 -0.013 0.000 0.793 57 P CB 0.331 32.025 31.700 -0.010 0.000 0.851 58 A N 0.069 122.873 122.820 -0.027 0.000 2.498 58 A HA 0.263 4.583 4.320 0.000 0.000 0.239 58 A C 1.137 178.692 177.584 -0.049 0.000 1.068 58 A CA 0.237 52.247 52.037 -0.045 0.000 0.766 58 A CB 0.123 19.097 19.000 -0.044 0.000 1.003 58 A HN -0.005 nan 8.150 nan 0.000 0.497 59 V N 1.176 121.050 119.914 -0.067 0.000 3.449 59 V HA 0.638 4.758 4.120 0.000 0.000 0.208 59 V C 0.778 176.805 176.094 -0.111 0.000 1.269 59 V CA 1.075 63.337 62.300 -0.063 0.000 1.301 59 V CB -0.321 31.483 31.823 -0.032 0.000 1.306 59 V HN 1.544 nan 8.190 nan 0.000 0.531 60 A N -0.588 122.136 122.820 -0.161 0.000 2.599 60 A HA 0.684 5.005 4.320 0.000 0.000 0.294 60 A C -0.945 176.420 177.584 -0.364 0.000 1.055 60 A CA -0.209 51.637 52.037 -0.318 0.000 0.683 60 A CB 1.514 20.219 19.000 -0.492 0.000 1.278 60 A HN 0.134 nan 8.150 nan 0.000 0.412 61 T N 1.600 115.893 114.554 -0.434 0.000 2.809 61 T HA 0.573 4.923 4.350 0.000 0.000 0.284 61 T C -1.115 173.313 174.700 -0.454 0.000 0.992 61 T CA 0.083 61.984 62.100 -0.332 0.000 0.957 61 T CB 0.100 68.871 68.868 -0.161 0.000 0.942 61 T HN 0.345 nan 8.240 nan 0.000 0.439 62 F N 3.147 122.995 119.950 -0.169 0.000 2.375 62 F HA 0.395 4.922 4.527 0.000 0.000 0.362 62 F C 0.801 176.343 175.800 -0.431 0.000 1.129 62 F CA -1.064 56.728 58.000 -0.347 0.000 1.154 62 F CB 0.386 39.114 39.000 -0.454 0.000 1.205 62 F HN 0.331 nan 8.300 nan 0.000 0.513 63 N N 3.554 122.119 118.700 -0.225 0.000 2.455 63 N HA 0.327 5.067 4.740 0.000 0.000 0.280 63 N C -1.050 174.296 175.510 -0.274 0.000 1.055 63 N CA -0.369 52.591 53.050 -0.149 0.000 0.961 63 N CB 0.593 39.056 38.487 -0.039 0.000 1.121 63 N HN 0.259 nan 8.380 nan 0.000 0.476 64 F N 0.314 120.326 119.950 0.103 0.000 2.415 64 F HA 0.525 5.052 4.527 0.000 0.000 0.348 64 F C 1.406 177.238 175.800 0.053 0.000 1.119 64 F CA -0.714 57.332 58.000 0.076 0.000 1.069 64 F CB 1.225 40.264 39.000 0.064 0.000 1.124 64 F HN 0.366 nan 8.300 nan 0.000 0.472 65 G N 2.508 111.428 108.800 0.200 0.000 2.537 65 G HA2 0.407 4.367 3.960 0.000 0.000 0.297 65 G HA3 0.407 4.367 3.960 0.000 0.000 0.297 65 G C -1.914 173.052 174.900 0.109 0.000 1.310 65 G CA -1.360 43.813 45.100 0.121 0.000 1.027 65 G HN 0.409 nan 8.290 nan 0.000 0.505 66 P HA 0.005 nan 4.420 nan 0.000 0.220 66 P C 1.520 178.850 177.300 0.049 0.000 1.148 66 P CA 1.494 64.626 63.100 0.053 0.000 0.803 66 P CB 0.259 31.981 31.700 0.038 0.000 0.782 67 A N -0.840 122.013 122.820 0.055 0.000 2.251 67 A HA 0.425 4.745 4.320 0.000 0.000 0.209 67 A C 1.180 178.800 177.584 0.059 0.000 1.187 67 A CA 0.127 52.193 52.037 0.048 0.000 0.823 67 A CB -0.865 18.160 19.000 0.042 0.000 0.846 67 A HN 0.214 nan 8.150 nan 0.000 0.486 68 A N -0.225 122.647 122.820 0.087 0.000 2.488 68 A HA 0.522 4.842 4.320 0.000 0.000 0.249 68 A C 1.454 179.058 177.584 0.034 0.000 1.083 68 A CA 0.324 52.419 52.037 0.096 0.000 0.768 68 A CB 0.172 19.283 19.000 0.186 0.000 1.017 68 A HN 1.024 nan 8.150 nan 0.000 0.496 69 A N 2.375 125.205 122.820 0.016 0.000 1.968 69 A HA 0.264 4.584 4.320 0.000 0.000 0.217 69 A C 0.671 178.224 177.584 -0.050 0.000 1.169 69 A CA 1.778 53.807 52.037 -0.012 0.000 0.638 69 A CB -0.425 18.570 19.000 -0.008 0.000 0.812 69 A HN 1.031 nan 8.150 nan 0.000 0.446 70 D N -4.402 115.943 120.400 -0.090 0.000 2.713 70 D HA 0.439 5.079 4.640 0.000 0.000 0.306 70 D C -1.078 175.001 176.300 -0.368 0.000 1.299 70 D CA -0.671 53.225 54.000 -0.174 0.000 0.823 70 D CB 0.168 40.891 40.800 -0.128 0.000 1.353 70 D HN -0.152 nan 8.370 nan 0.000 0.447 71 Q N -0.370 119.116 119.800 -0.523 0.000 2.715 71 Q HA 0.361 4.701 4.340 0.000 0.000 0.399 71 Q C -0.829 174.778 176.000 -0.655 0.000 1.017 71 Q CA -0.271 54.835 55.803 -1.163 0.000 1.077 71 Q CB 0.910 29.028 28.738 -1.033 0.000 1.350 71 Q HN 0.282 nan 8.270 nan 0.000 0.421 72 R N 0.493 120.794 120.500 -0.331 0.000 2.514 72 R HA 0.875 5.215 4.340 0.000 0.000 0.301 72 R C -1.341 174.975 176.300 0.027 0.000 0.962 72 R CA -0.502 55.533 56.100 -0.108 0.000 0.882 72 R CB 1.059 31.306 30.300 -0.087 0.000 1.143 72 R HN 0.329 nan 8.270 nan 0.000 0.452 73 A N 2.422 125.199 122.820 -0.072 0.000 2.520 73 A HA 0.783 5.103 4.320 0.000 0.000 0.298 73 A C -1.708 175.684 177.584 -0.319 0.000 1.051 73 A CA -0.514 51.367 52.037 -0.259 0.000 0.690 73 A CB 1.947 20.495 19.000 -0.752 0.000 1.281 73 A HN 0.808 nan 8.150 nan 0.000 0.402 74 A N 0.758 123.452 122.820 -0.210 0.000 2.435 74 A HA 0.978 5.298 4.320 0.000 0.000 0.304 74 A C -0.256 177.318 177.584 -0.018 0.000 1.064 74 A CA -0.005 51.964 52.037 -0.114 0.000 0.727 74 A CB 1.834 20.804 19.000 -0.051 0.000 1.284 74 A HN 1.773 nan 8.150 nan 0.000 0.415 75 T N 0.044 114.621 114.554 0.039 0.000 2.645 75 T HA 0.653 5.003 4.350 0.000 0.000 0.300 75 T C -1.392 173.348 174.700 0.066 0.000 1.210 75 T CA -0.577 61.584 62.100 0.103 0.000 1.034 75 T CB 1.110 70.119 68.868 0.236 0.000 1.537 75 T HN 0.733 nan 8.240 nan 0.000 0.492 76 R N 0.937 121.475 120.500 0.063 0.000 2.628 76 R HA 0.756 5.096 4.340 0.000 0.000 0.288 76 R C -0.710 175.613 176.300 0.038 0.000 0.980 76 R CA -0.755 55.369 56.100 0.041 0.000 0.891 76 R CB 1.761 32.077 30.300 0.028 0.000 1.188 76 R HN 0.701 nan 8.270 nan 0.000 0.450 77 I N -1.853 118.735 120.570 0.030 0.000 3.042 77 I HA 0.613 4.783 4.170 0.000 0.000 0.310 77 I C -0.876 175.249 176.117 0.013 0.000 1.117 77 I CA -1.544 59.770 61.300 0.022 0.000 1.003 77 I CB 2.381 40.398 38.000 0.027 0.000 1.228 77 I HN 0.365 nan 8.210 nan 0.000 0.443 78 R N 3.163 123.667 120.500 0.007 0.000 2.297 78 R HA 0.699 5.039 4.340 0.000 0.000 0.308 78 R C -1.219 175.083 176.300 0.003 0.000 1.029 78 R CA -0.504 55.598 56.100 0.004 0.000 0.929 78 R CB 1.370 31.670 30.300 0.000 0.000 1.046 78 R HN 0.520 nan 8.270 nan 0.000 0.461 79 L N 2.334 123.559 121.223 0.003 0.000 2.343 79 L HA 0.379 4.719 4.340 0.000 0.000 0.278 79 L C 0.836 177.707 176.870 0.002 0.000 0.996 79 L CA -0.559 54.282 54.840 0.002 0.000 0.831 79 L CB 1.962 44.024 42.059 0.004 0.000 1.232 79 L HN 0.824 nan 8.230 nan 0.000 0.413 80 A N 3.516 126.336 122.820 0.001 0.000 2.066 80 A HA 0.003 4.323 4.320 0.000 0.000 0.218 80 A C 0.642 178.226 177.584 0.001 0.000 1.157 80 A CA 1.059 53.096 52.037 0.000 0.000 0.670 80 A CB 0.025 19.024 19.000 -0.000 0.000 0.804 80 A HN 0.830 nan 8.150 nan 0.000 0.453 81 Q N -3.589 116.211 119.800 0.001 0.000 2.756 81 Q HA 0.330 4.670 4.340 0.000 0.000 0.295 81 Q C -1.115 174.886 176.000 0.002 0.000 0.903 81 Q CA -0.811 54.993 55.803 0.001 0.000 0.768 81 Q CB 0.008 28.747 28.738 0.001 0.000 1.472 81 Q HN -0.043 nan 8.270 nan 0.000 0.416 82 T N 2.391 116.946 114.554 0.002 0.000 2.905 82 T HA 0.184 4.534 4.350 0.000 0.000 0.299 82 T C -0.456 174.245 174.700 0.002 0.000 1.024 82 T CA 0.945 63.047 62.100 0.002 0.000 1.151 82 T CB -0.106 68.763 68.868 0.002 0.000 0.987 82 T HN 0.568 nan 8.240 nan 0.000 0.535 83 Q N 1.154 120.955 119.800 0.002 0.000 2.829 83 Q HA 0.368 4.708 4.340 0.000 0.000 0.296 83 Q C -2.114 173.888 176.000 0.003 0.000 0.893 83 Q CA -1.167 54.638 55.803 0.002 0.000 0.772 83 Q CB 0.967 29.706 28.738 0.002 0.000 1.489 83 Q HN 0.287 nan 8.270 nan 0.000 0.420 84 D N 0.791 121.193 120.400 0.003 0.000 2.304 84 D HA 0.457 5.097 4.640 0.000 0.000 0.250 84 D C -0.717 175.585 176.300 0.003 0.000 1.107 84 D CA -0.147 53.855 54.000 0.003 0.000 0.885 84 D CB 1.828 42.630 40.800 0.004 0.000 1.192 84 D HN 0.327 nan 8.370 nan 0.000 0.436 85 V N 3.407 123.323 119.914 0.004 0.000 2.483 85 V HA 0.432 4.552 4.120 0.000 0.000 0.295 85 V C 0.355 176.451 176.094 0.003 0.000 1.035 85 V CA -0.678 61.624 62.300 0.004 0.000 0.896 85 V CB 1.401 33.228 31.823 0.007 0.000 0.986 85 V HN 0.338 nan 8.190 nan 0.000 0.447 86 I N 3.602 124.172 120.570 -0.001 0.000 2.474 86 I HA 0.770 4.940 4.170 0.000 0.000 0.294 86 I C 0.157 176.269 176.117 -0.008 0.000 1.005 86 I CA -0.508 60.790 61.300 -0.002 0.000 1.113 86 I CB 1.938 39.934 38.000 -0.006 0.000 1.289 86 I HN 0.668 nan 8.210 nan 0.000 0.436 87 A N 7.394 130.215 122.820 0.001 0.000 2.342 87 A HA 0.905 5.225 4.320 0.000 0.000 0.323 87 A C -0.937 176.652 177.584 0.009 0.000 1.125 87 A CA -0.508 51.529 52.037 0.002 0.000 0.785 87 A CB 0.942 19.957 19.000 0.024 0.000 1.221 87 A HN 0.686 nan 8.150 nan 0.000 0.463 88 L N 1.956 123.167 121.223 -0.021 0.000 2.349 88 L HA 0.698 5.038 4.340 0.000 0.000 0.278 88 L C 0.166 177.156 176.870 0.199 0.000 0.996 88 L CA -0.572 54.310 54.840 0.070 0.000 0.825 88 L CB 1.960 44.031 42.059 0.019 0.000 1.243 88 L HN 0.770 nan 8.230 nan 0.000 0.412 89 A N 3.824 126.801 122.820 0.261 0.000 2.303 89 A HA 0.611 4.931 4.320 0.000 0.000 0.320 89 A C -0.470 177.290 177.584 0.293 0.000 1.192 89 A CA -0.544 51.668 52.037 0.292 0.000 0.821 89 A CB 1.311 20.412 19.000 0.170 0.000 1.188 89 A HN 0.749 nan 8.150 nan 0.000 0.492 93 D N 0.139 120.531 120.400 -0.013 0.000 2.328 93 D HA 0.345 4.985 4.640 0.000 0.000 0.226 93 D C 1.320 177.601 176.300 -0.031 0.000 1.066 93 D CA 1.224 55.214 54.000 -0.018 0.000 0.861 93 D CB -0.219 40.574 40.800 -0.012 0.000 0.912 93 D HN 1.432 nan 8.370 nan 0.000 0.521 94 G N 0.315 109.087 108.800 -0.047 0.000 2.234 94 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 94 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 94 G C 0.497 175.349 174.900 -0.081 0.000 0.987 94 G CA 0.541 45.594 45.100 -0.079 0.000 0.625 94 G HN 0.852 nan 8.290 nan 0.000 0.532 95 S N -0.734 114.939 115.700 -0.044 0.000 2.584 95 S HA 0.639 5.109 4.470 0.000 0.000 0.270 95 S C -0.026 174.564 174.600 -0.016 0.000 1.346 95 S CA 0.113 58.298 58.200 -0.026 0.000 1.018 95 S CB 2.437 65.633 63.200 -0.007 0.000 0.899 95 S HN 1.192 nan 8.310 nan 0.000 0.542 96 V N 1.955 121.877 119.914 0.013 0.000 2.686 96 V HA 0.575 4.695 4.120 0.000 0.000 0.306 96 V C -0.127 176.016 176.094 0.082 0.000 1.065 96 V CA -0.729 61.611 62.300 0.067 0.000 0.894 96 V CB 1.746 33.627 31.823 0.097 0.000 1.004 96 V HN 1.051 nan 8.190 nan 0.000 0.424 97 V N 1.843 121.817 119.914 0.099 0.000 2.732 97 V HA 0.782 4.902 4.120 0.000 0.000 0.310 97 V C -0.525 175.624 176.094 0.093 0.000 1.053 97 V CA -0.857 61.490 62.300 0.079 0.000 0.957 97 V CB 1.798 33.656 31.823 0.058 0.000 1.018 97 V HN 0.898 nan 8.190 nan 0.000 0.452 98 K N 2.005 122.445 120.400 0.067 0.000 2.378 98 K HA 0.860 5.180 4.320 0.000 0.000 0.252 98 K C -0.806 175.817 176.600 0.039 0.000 0.931 98 K CA -0.343 55.979 56.287 0.058 0.000 0.794 98 K CB 2.039 34.571 32.500 0.053 0.000 1.181 98 K HN 1.276 nan 8.250 nan 0.000 0.425 99 A N 2.970 125.809 122.820 0.033 0.000 2.469 99 A HA 0.576 4.896 4.320 0.000 0.000 0.299 99 A C -1.639 175.956 177.584 0.017 0.000 1.098 99 A CA -0.645 51.405 52.037 0.022 0.000 0.737 99 A CB 1.948 20.960 19.000 0.020 0.000 1.312 99 A HN 0.725 nan 8.150 nan 0.000 0.414 100 Q N 0.103 119.911 119.800 0.013 0.000 2.391 100 Q HA 0.653 4.993 4.340 0.000 0.000 0.279 100 Q C -1.790 174.215 176.000 0.008 0.000 1.028 100 Q CA -0.383 55.426 55.803 0.010 0.000 0.836 100 Q CB 2.358 31.102 28.738 0.010 0.000 1.414 100 Q HN 0.847 nan 8.270 nan 0.000 0.397 101 T N 1.085 115.642 114.554 0.006 0.000 2.923 101 T HA 0.465 4.815 4.350 0.000 0.000 0.311 101 T C -1.270 173.433 174.700 0.005 0.000 1.183 101 T CA -0.170 61.933 62.100 0.005 0.000 1.020 101 T CB 1.852 70.723 68.868 0.004 0.000 1.165 101 T HN 0.567 nan 8.240 nan 0.000 0.482 102 T N 3.044 117.600 114.554 0.004 0.000 2.817 102 T HA 0.535 4.885 4.350 0.000 0.000 0.293 102 T C -0.363 174.339 174.700 0.003 0.000 0.964 102 T CA -0.392 61.710 62.100 0.004 0.000 1.085 102 T CB 0.755 69.625 68.868 0.003 0.000 0.921 102 T HN 0.431 nan 8.240 nan 0.000 0.502 103 V N 4.920 124.836 119.914 0.003 0.000 2.378 103 V HA 0.321 4.441 4.120 0.000 0.000 0.288 103 V C 0.217 176.313 176.094 0.003 0.000 1.016 103 V CA -1.031 61.271 62.300 0.003 0.000 0.840 103 V CB 1.322 33.147 31.823 0.004 0.000 0.994 103 V HN 0.757 nan 8.190 nan 0.000 0.431 104 K N 3.343 123.745 120.400 0.003 0.000 2.298 104 K HA 0.601 4.921 4.320 0.000 0.000 0.280 104 K C -0.854 175.747 176.600 0.002 0.000 1.032 104 K CA -0.326 55.962 56.287 0.002 0.000 0.958 104 K CB 1.652 34.153 32.500 0.002 0.000 0.978 104 K HN 0.450 nan 8.250 nan 0.000 0.472 105 V N 2.968 122.883 119.914 0.002 0.000 2.483 105 V HA 0.068 4.188 4.120 0.000 0.000 0.297 105 V C 0.704 176.799 176.094 0.002 0.000 1.027 105 V CA -0.599 61.702 62.300 0.002 0.000 0.855 105 V CB 1.649 33.473 31.823 0.002 0.000 0.995 105 V HN 0.893 nan 8.190 nan 0.000 0.424 106 T N 4.526 119.081 114.554 0.002 0.000 2.735 106 T HA 0.214 4.564 4.350 0.000 0.000 0.256 106 T C 0.633 175.334 174.700 0.001 0.000 1.042 106 T CA 1.326 63.427 62.100 0.002 0.000 1.147 106 T CB -0.015 68.854 68.868 0.002 0.000 0.865 106 T HN 0.462 nan 8.240 nan 0.000 0.421 107 I N 1.879 122.450 120.570 0.002 0.000 2.328 107 I HA 0.403 4.573 4.170 0.000 0.000 0.287 107 I C 0.771 176.889 176.117 0.002 0.000 1.012 107 I CA -0.835 60.466 61.300 0.001 0.000 1.195 107 I CB 1.230 39.231 38.000 0.001 0.000 1.350 107 I HN 0.113 nan 8.210 nan 0.000 0.464 108 G N 4.524 113.324 108.800 0.001 0.000 2.313 108 G HA2 0.389 4.349 3.960 0.000 0.000 0.250 108 G HA3 0.389 4.349 3.960 0.000 0.000 0.250 108 G C 0.460 175.361 174.900 0.001 0.000 1.281 108 G CA -0.193 44.908 45.100 0.001 0.000 0.917 108 G HN 0.741 nan 8.290 nan 0.000 0.501 201 G N 0.072 108.724 108.800 -0.245 0.000 2.516 201 G HA2 0.465 4.425 3.960 0.000 0.000 0.276 201 G HA3 0.465 4.425 3.960 0.000 0.000 0.276 201 G C -0.370 174.520 174.900 -0.015 0.000 1.390 201 G CA 0.188 45.190 45.100 -0.162 0.000 1.050 201 G HN 0.807 nan 8.290 nan 0.000 0.519 202 S N 0.000 115.691 115.700 -0.016 0.000 2.498 202 S HA 0.000 4.470 4.470 0.000 0.000 0.327 202 S CA 0.000 58.203 58.200 0.005 0.000 1.107 202 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517