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 2grj_1_H DATA FIRST_RESID -2 DATA SEQUENCE HHHXVIGVTG KIGTGKSTVC EILKNKYGAH VVNVDRIGHE VLEEVKEKLV DATA SEQUENCE ELFGGSVLED GKVNRKKLAG IVFESRENLK KLELLVHPLX KKRVQEIINK DATA SEQUENCE TSGLIVIEAA LLKRXGLDQL CDHVITVVAS RETILKRNRE ADRRLKFQED DATA SEQUENCE IVPQGIVVAN NSTLEDLEKK VEEVXKLVW 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.135 175.328 -0.322 0.000 0.993 -2 H CA 0.000 55.969 56.048 -0.131 0.000 1.023 -2 H CB 0.000 29.727 29.762 -0.058 0.000 1.292 -1 H N 3.015 121.991 119.070 -0.157 0.000 2.620 -1 H HA 0.557 5.113 4.556 -0.000 0.000 0.313 -1 H C 0.044 175.334 175.328 -0.064 0.000 1.075 -1 H CA 0.204 56.148 56.048 -0.174 0.000 1.397 -1 H CB 0.804 30.525 29.762 -0.068 0.000 1.446 -1 H HN 0.817 nan 8.280 nan 0.000 0.493 3 I N 3.347 123.899 120.570 -0.030 0.000 2.418 3 I HA 0.680 4.850 4.170 -0.000 0.000 0.287 3 I C 0.830 176.929 176.117 -0.030 0.000 1.008 3 I CA -0.414 60.882 61.300 -0.007 0.000 1.104 3 I CB 2.139 40.125 38.000 -0.023 0.000 1.264 3 I HN 0.763 nan 8.210 nan 0.000 0.438 4 G N 5.425 114.214 108.800 -0.018 0.000 2.372 4 G HA2 0.526 4.486 3.960 -0.000 0.000 0.283 4 G HA3 0.526 4.486 3.960 -0.000 0.000 0.283 4 G C -0.680 174.205 174.900 -0.025 0.000 1.177 4 G CA -0.224 44.859 45.100 -0.027 0.000 0.842 4 G HN 0.352 nan 8.290 nan 0.000 0.503 5 V N 1.871 121.765 119.914 -0.032 0.000 2.376 5 V HA 0.576 4.696 4.120 -0.000 0.000 0.287 5 V C 0.336 176.415 176.094 -0.026 0.000 1.015 5 V CA -0.526 61.756 62.300 -0.030 0.000 0.834 5 V CB 0.960 32.761 31.823 -0.038 0.000 1.001 5 V HN 0.914 nan 8.190 nan 0.000 0.428 6 T N 2.801 117.343 114.554 -0.020 0.000 2.773 6 T HA 0.959 5.309 4.350 -0.000 0.000 0.278 6 T C -0.202 174.491 174.700 -0.011 0.000 1.011 6 T CA 0.217 62.308 62.100 -0.016 0.000 1.014 6 T CB 1.934 70.793 68.868 -0.014 0.000 1.293 6 T HN 1.631 nan 8.240 nan 0.000 0.554 7 G N 1.097 109.893 108.800 -0.006 0.000 2.334 7 G HA2 0.181 4.141 3.960 -0.000 0.000 0.566 7 G HA3 0.181 4.141 3.960 -0.000 0.000 0.566 7 G C -1.390 173.509 174.900 -0.001 0.000 1.413 7 G CA -0.897 44.200 45.100 -0.004 0.000 0.993 7 G HN 0.806 nan 8.290 nan 0.000 0.642 8 K N -0.387 120.013 120.400 -0.000 0.000 2.187 8 K HA 0.395 4.715 4.320 -0.000 0.000 0.247 8 K C 1.167 177.764 176.600 -0.004 0.000 1.019 8 K CA -0.353 55.935 56.287 0.001 0.000 0.893 8 K CB 1.095 33.594 32.500 -0.002 0.000 1.025 8 K HN 0.574 nan 8.250 nan 0.000 0.500 9 I N 0.891 121.456 120.570 -0.007 0.000 2.775 9 I HA -0.118 4.052 4.170 -0.000 0.000 0.290 9 I C 1.036 177.144 176.117 -0.016 0.000 1.203 9 I CA 1.583 62.875 61.300 -0.014 0.000 1.433 9 I CB 0.004 37.986 38.000 -0.029 0.000 1.354 9 I HN 0.925 nan 8.210 nan 0.000 0.579 10 G N 3.434 112.226 108.800 -0.014 0.000 2.184 10 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.264 10 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.264 10 G C 0.790 175.683 174.900 -0.011 0.000 0.975 10 G CA 0.832 45.924 45.100 -0.013 0.000 0.642 10 G HN 0.900 nan 8.290 nan 0.000 0.536 11 T N -2.797 111.751 114.554 -0.010 0.000 2.942 11 T HA 0.395 4.745 4.350 -0.000 0.000 0.265 11 T C 2.193 176.888 174.700 -0.009 0.000 1.062 11 T CA 1.983 64.078 62.100 -0.009 0.000 1.139 11 T CB 0.166 69.029 68.868 -0.009 0.000 0.883 11 T HN 2.155 nan 8.240 nan 0.000 0.468 12 G N 0.702 109.496 108.800 -0.009 0.000 2.240 12 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.181 12 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.181 12 G C 0.647 175.540 174.900 -0.012 0.000 1.028 12 G CA 0.135 45.230 45.100 -0.009 0.000 0.760 12 G HN 0.452 nan 8.290 nan 0.000 0.508 13 K N 0.762 121.154 120.400 -0.014 0.000 2.009 13 K HA -0.072 4.248 4.320 -0.000 0.000 0.210 13 K C 2.593 179.181 176.600 -0.020 0.000 1.049 13 K CA 1.808 58.085 56.287 -0.018 0.000 0.929 13 K CB -0.246 32.243 32.500 -0.019 0.000 0.714 13 K HN 0.274 nan 8.250 nan 0.000 0.440 14 S N 0.639 116.328 115.700 -0.017 0.000 2.370 14 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 14 S C 2.069 176.659 174.600 -0.016 0.000 1.033 14 S CA 1.879 60.068 58.200 -0.018 0.000 1.011 14 S CB -0.459 62.732 63.200 -0.014 0.000 0.852 14 S HN 0.367 nan 8.310 nan 0.000 0.457 15 T N 2.050 116.597 114.554 -0.011 0.000 2.737 15 T HA -0.033 4.317 4.350 -0.000 0.000 0.265 15 T C 1.987 176.685 174.700 -0.004 0.000 1.038 15 T CA 1.190 63.286 62.100 -0.007 0.000 1.144 15 T CB -0.493 68.372 68.868 -0.005 0.000 0.866 15 T HN 0.190 nan 8.240 nan 0.000 0.434 16 V N 1.117 121.026 119.914 -0.008 0.000 2.287 16 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 16 V C 2.859 178.946 176.094 -0.012 0.000 1.053 16 V CA 1.480 63.775 62.300 -0.008 0.000 1.027 16 V CB -0.796 31.016 31.823 -0.019 0.000 0.646 16 V HN 0.616 nan 8.190 nan 0.000 0.447 17 C N -0.635 118.651 119.300 -0.022 0.000 2.425 17 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 17 C C 2.724 177.702 174.990 -0.022 0.000 1.280 17 C CA 0.497 59.497 59.018 -0.031 0.000 1.744 17 C CB -0.976 26.739 27.740 -0.042 0.000 1.989 17 C HN 0.565 nan 8.230 nan 0.000 0.491 18 E N 0.762 120.953 120.200 -0.016 0.000 2.085 18 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 18 E C 1.964 178.567 176.600 0.005 0.000 0.994 18 E CA 1.238 57.631 56.400 -0.011 0.000 0.801 18 E CB -0.331 29.363 29.700 -0.010 0.000 0.743 18 E HN 0.666 nan 8.360 nan 0.000 0.453 19 I N 0.906 121.489 120.570 0.021 0.000 2.142 19 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 19 I C 2.516 178.700 176.117 0.112 0.000 1.078 19 I CA 0.907 62.241 61.300 0.056 0.000 1.343 19 I CB -0.306 37.741 38.000 0.079 0.000 1.046 19 I HN 0.064 nan 8.210 nan 0.000 0.405 20 L N 0.629 121.915 121.223 0.105 0.000 2.081 20 L HA -0.281 4.058 4.340 -0.000 0.000 0.212 20 L C 2.622 179.538 176.870 0.078 0.000 1.080 20 L CA 1.645 56.559 54.840 0.125 0.000 0.754 20 L CB -0.723 41.317 42.059 -0.032 0.000 0.893 20 L HN 0.307 nan 8.230 nan 0.000 0.433 21 K N 0.154 120.564 120.400 0.017 0.000 2.025 21 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 21 K C 1.922 178.522 176.600 -0.000 0.000 1.049 21 K CA 1.484 57.767 56.287 -0.008 0.000 0.933 21 K CB -0.001 32.479 32.500 -0.034 0.000 0.714 21 K HN 0.291 nan 8.250 nan 0.000 0.438 22 N N 0.226 118.923 118.700 -0.004 0.000 2.290 22 N HA -0.048 4.692 4.740 -0.000 0.000 0.179 22 N C 1.451 176.927 175.510 -0.056 0.000 1.016 22 N CA 0.861 53.898 53.050 -0.023 0.000 0.871 22 N CB 0.235 38.709 38.487 -0.021 0.000 0.987 22 N HN 0.245 nan 8.380 nan 0.000 0.431 23 K N -0.326 120.020 120.400 -0.089 0.000 2.202 23 K HA 0.039 4.359 4.320 -0.000 0.000 0.201 23 K C 0.687 177.055 176.600 -0.387 0.000 1.051 23 K CA 0.673 56.790 56.287 -0.282 0.000 0.977 23 K CB 0.197 32.428 32.500 -0.449 0.000 0.792 23 K HN 0.187 nan 8.250 nan 0.000 0.469 24 Y N -0.093 120.186 120.300 -0.036 0.000 2.531 24 Y HA 0.220 4.770 4.550 -0.000 0.000 0.249 24 Y C 1.040 176.897 175.900 -0.073 0.000 1.168 24 Y CA 0.068 58.133 58.100 -0.059 0.000 1.226 24 Y CB 1.085 39.445 38.460 -0.168 0.000 1.177 24 Y HN 0.221 nan 8.280 nan 0.000 0.527 25 G N 0.867 109.699 108.800 0.054 0.000 2.179 25 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 25 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 25 G C 0.398 175.308 174.900 0.017 0.000 1.010 25 G CA 0.063 45.190 45.100 0.045 0.000 0.736 25 G HN 0.630 nan 8.290 nan 0.000 0.513 26 A N -0.371 122.435 122.820 -0.023 0.000 2.445 26 A HA 0.545 4.865 4.320 -0.000 0.000 0.242 26 A C 0.293 177.882 177.584 0.010 0.000 1.075 26 A CA 0.515 52.520 52.037 -0.053 0.000 0.777 26 A CB 0.227 19.169 19.000 -0.096 0.000 1.013 26 A HN 1.228 nan 8.150 nan 0.000 0.493 27 H N 1.458 120.500 119.070 -0.047 0.000 2.652 27 H HA 0.467 5.023 4.556 0.000 0.000 0.298 27 H C -0.784 174.516 175.328 -0.047 0.000 1.076 27 H CA -0.265 55.765 56.048 -0.030 0.000 1.360 27 H CB 0.605 30.358 29.762 -0.014 0.000 1.421 27 H HN 0.314 nan 8.280 nan 0.000 0.464 28 V N 7.065 126.797 119.914 -0.304 0.000 2.385 28 V HA 0.097 4.217 4.120 -0.000 0.000 0.269 28 V C -0.169 175.819 176.094 -0.177 0.000 1.043 28 V CA -0.733 61.462 62.300 -0.176 0.000 0.906 28 V CB 1.134 32.868 31.823 -0.147 0.000 0.995 28 V HN 0.582 nan 8.190 nan 0.000 0.467 29 V N 5.367 125.255 119.914 -0.044 0.000 2.339 29 V HA 0.208 4.328 4.120 -0.000 0.000 0.261 29 V C 0.731 176.796 176.094 -0.049 0.000 1.058 29 V CA -0.481 61.809 62.300 -0.016 0.000 0.897 29 V CB 0.782 32.619 31.823 0.024 0.000 1.052 29 V HN 0.870 nan 8.190 nan 0.000 0.480 30 N N 4.426 123.088 118.700 -0.063 0.000 2.421 30 N HA 0.069 4.809 4.740 -0.000 0.000 0.260 30 N C 0.946 176.410 175.510 -0.077 0.000 1.173 30 N CA -0.008 53.001 53.050 -0.069 0.000 0.960 30 N CB 1.695 40.139 38.487 -0.072 0.000 1.273 30 N HN 0.440 nan 8.380 nan 0.000 0.497 31 V N 3.087 122.958 119.914 -0.073 0.000 2.515 31 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 31 V C 1.575 177.602 176.094 -0.113 0.000 1.058 31 V CA 1.270 63.523 62.300 -0.077 0.000 1.064 31 V CB -0.276 31.507 31.823 -0.068 0.000 0.675 31 V HN 0.551 nan 8.190 nan 0.000 0.461 32 D N 0.798 121.114 120.400 -0.139 0.000 2.104 32 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 32 D C 2.492 178.476 176.300 -0.527 0.000 0.994 32 D CA 2.101 55.950 54.000 -0.251 0.000 0.830 32 D CB -0.264 40.422 40.800 -0.191 0.000 0.959 32 D HN 0.467 nan 8.370 nan 0.000 0.452 33 R N 0.908 121.177 120.500 -0.385 0.000 2.091 33 R HA -0.078 4.262 4.340 -0.000 0.000 0.238 33 R C 2.482 178.668 176.300 -0.191 0.000 1.136 33 R CA 1.403 57.307 56.100 -0.326 0.000 0.959 33 R CB -1.626 28.611 30.300 -0.105 0.000 0.856 33 R HN 0.312 nan 8.270 nan 0.000 0.437 34 I N 0.423 120.918 120.570 -0.125 0.000 2.208 34 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 34 I C 2.917 179.007 176.117 -0.044 0.000 1.097 34 I CA 1.456 62.722 61.300 -0.057 0.000 1.363 34 I CB -0.536 37.439 38.000 -0.041 0.000 1.051 34 I HN 0.505 nan 8.210 nan 0.000 0.413 35 G N -0.001 108.748 108.800 -0.085 0.000 2.469 35 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 35 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 35 G C 1.371 176.305 174.900 0.056 0.000 1.150 35 G CA 1.105 46.193 45.100 -0.020 0.000 0.763 35 G HN 0.496 nan 8.290 nan 0.000 0.561 36 H N 0.167 119.249 119.070 0.021 0.000 2.387 36 H HA 0.020 4.575 4.556 -0.000 0.000 0.299 36 H C 2.611 177.947 175.328 0.012 0.000 1.090 36 H CA 1.113 57.169 56.048 0.014 0.000 1.332 36 H CB 0.177 29.946 29.762 0.011 0.000 1.386 36 H HN 0.442 nan 8.280 nan 0.000 0.516 37 E N 0.473 120.744 120.200 0.119 0.000 2.072 37 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 37 E C 2.355 178.987 176.600 0.054 0.000 0.985 37 E CA 0.954 57.396 56.400 0.070 0.000 0.801 37 E CB 0.083 29.809 29.700 0.044 0.000 0.750 37 E HN 0.188 nan 8.360 nan 0.000 0.452 38 V N 1.665 121.609 119.914 0.050 0.000 2.407 38 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 38 V C 2.288 178.409 176.094 0.046 0.000 1.055 38 V CA 1.355 63.681 62.300 0.042 0.000 1.049 38 V CB -0.403 31.445 31.823 0.042 0.000 0.662 38 V HN 0.281 nan 8.190 nan 0.000 0.455 39 L N -0.364 120.895 121.223 0.060 0.000 2.013 39 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 39 L C 2.739 179.633 176.870 0.039 0.000 1.073 39 L CA 1.573 56.444 54.840 0.052 0.000 0.753 39 L CB -0.700 41.396 42.059 0.061 0.000 0.890 39 L HN 0.340 nan 8.230 nan 0.000 0.432 40 E N 0.035 120.258 120.200 0.039 0.000 2.153 40 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 40 E C 1.994 178.608 176.600 0.022 0.000 0.988 40 E CA 0.966 57.382 56.400 0.027 0.000 0.811 40 E CB -0.140 29.576 29.700 0.027 0.000 0.746 40 E HN 0.550 nan 8.360 nan 0.000 0.466 41 E N 0.090 120.304 120.200 0.024 0.000 2.268 41 E HA -0.069 4.281 4.350 -0.000 0.000 0.195 41 E C 0.733 177.342 176.600 0.014 0.000 0.995 41 E CA 0.534 56.945 56.400 0.018 0.000 0.836 41 E CB 0.431 30.142 29.700 0.019 0.000 0.763 41 E HN -0.014 nan 8.360 nan 0.000 0.491 42 V N 0.768 120.692 119.914 0.017 0.000 2.988 42 V HA 0.079 4.199 4.120 -0.000 0.000 0.356 42 V C 1.050 177.153 176.094 0.014 0.000 1.380 42 V CA -0.180 62.128 62.300 0.013 0.000 1.184 42 V CB 0.309 32.142 31.823 0.016 0.000 1.204 42 V HN 0.088 nan 8.190 nan 0.000 0.530 43 K N 1.451 121.860 120.400 0.014 0.000 2.032 43 K HA -0.295 4.025 4.320 -0.000 0.000 0.218 43 K C 2.441 179.045 176.600 0.007 0.000 1.054 43 K CA 2.575 58.871 56.287 0.014 0.000 0.941 43 K CB -0.154 32.352 32.500 0.010 0.000 0.720 43 K HN 0.671 nan 8.250 nan 0.000 0.449 44 E N 1.497 121.696 120.200 -0.002 0.000 2.077 44 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 44 E C 1.969 178.554 176.600 -0.025 0.000 0.989 44 E CA 1.867 58.260 56.400 -0.012 0.000 0.800 44 E CB -0.621 nan 29.700 nan 0.000 0.746 44 E HN 0.193 nan 8.360 nan 0.000 0.452 45 K N -0.600 119.783 120.400 -0.028 0.000 2.155 45 K HA 0.130 4.450 4.320 -0.000 0.000 0.203 45 K C 2.417 178.968 176.600 -0.081 0.000 1.052 45 K CA 0.910 57.163 56.287 -0.056 0.000 0.948 45 K CB -0.697 31.774 32.500 -0.048 0.000 0.728 45 K HN 0.552 nan 8.250 nan 0.000 0.448 46 L N -0.135 121.075 121.223 -0.022 0.000 2.046 46 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 46 L C 2.394 179.271 176.870 0.011 0.000 1.077 46 L CA 1.186 56.049 54.840 0.038 0.000 0.747 46 L CB -0.495 41.641 42.059 0.127 0.000 0.896 46 L HN 0.085 nan 8.230 nan 0.000 0.432 47 V N -0.275 119.640 119.914 0.002 0.000 2.343 47 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 47 V C 2.381 178.442 176.094 -0.055 0.000 1.051 47 V CA 1.745 64.044 62.300 -0.002 0.000 1.036 47 V CB -0.430 31.392 31.823 -0.002 0.000 0.654 47 V HN 0.439 nan 8.190 nan 0.000 0.451 48 E N -0.253 119.894 120.200 -0.088 0.000 2.118 48 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 48 E C 2.210 178.687 176.600 -0.205 0.000 0.992 48 E CA 1.286 57.615 56.400 -0.118 0.000 0.804 48 E CB -0.108 29.526 29.700 -0.110 0.000 0.741 48 E HN 0.517 nan 8.360 nan 0.000 0.458 49 L N -0.973 120.034 121.223 -0.361 0.000 2.095 49 L HA -0.072 4.268 4.340 -0.000 0.000 0.204 49 L C 1.252 177.690 176.870 -0.719 0.000 1.080 49 L CA 0.841 55.252 54.840 -0.715 0.000 0.759 49 L CB 0.084 41.374 42.059 -1.282 0.000 0.914 49 L HN 0.136 nan 8.230 nan 0.000 0.439 50 F N -0.823 119.102 119.950 -0.042 0.000 2.729 50 F HA 0.486 5.013 4.527 0.000 0.000 0.315 50 F C 1.029 176.808 175.800 -0.035 0.000 1.102 50 F CA -0.090 57.883 58.000 -0.045 0.000 1.204 50 F CB 0.032 38.996 39.000 -0.060 0.000 1.052 50 F HN 0.031 nan 8.300 nan 0.000 0.551 51 G N 0.410 109.254 108.800 0.073 0.000 2.756 51 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.678 51 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.678 51 G C 0.894 175.821 174.900 0.046 0.000 1.349 51 G CA -0.557 44.570 45.100 0.045 0.000 0.847 51 G HN 0.526 nan 8.290 nan 0.000 0.548 52 G N -0.356 108.459 108.800 0.025 0.000 2.509 52 G HA2 0.176 4.136 3.960 -0.000 0.000 0.218 52 G HA3 0.176 4.136 3.960 -0.000 0.000 0.218 52 G C 2.178 177.090 174.900 0.020 0.000 1.124 52 G CA 1.870 46.981 45.100 0.019 0.000 0.776 52 G HN 2.112 nan 8.290 nan 0.000 0.547 53 S N 0.623 116.337 115.700 0.023 0.000 2.440 53 S HA -0.178 4.292 4.470 -0.000 0.000 0.240 53 S C 2.189 176.794 174.600 0.009 0.000 1.014 53 S CA 1.507 59.716 58.200 0.014 0.000 0.980 53 S CB -0.568 62.640 63.200 0.014 0.000 0.775 53 S HN 0.770 nan 8.310 nan 0.000 0.499 54 V N -1.744 118.183 119.914 0.021 0.000 3.623 54 V HA 0.447 4.567 4.120 -0.000 0.000 0.271 54 V C 0.437 176.535 176.094 0.006 0.000 1.248 54 V CA 0.015 62.320 62.300 0.010 0.000 1.156 54 V CB -0.789 31.053 31.823 0.032 0.000 0.870 54 V HN 0.462 nan 8.190 nan 0.000 0.453 55 L N 1.353 122.581 121.223 0.008 0.000 2.277 55 L HA 0.628 4.967 4.340 -0.000 0.000 0.284 55 L C 1.618 178.487 176.870 -0.002 0.000 1.028 55 L CA 0.395 55.236 54.840 0.003 0.000 0.835 55 L CB 1.123 43.186 42.059 0.007 0.000 1.215 55 L HN 0.389 nan 8.230 nan 0.000 0.425 56 E N 2.271 122.467 120.200 -0.007 0.000 2.021 56 E HA -0.106 4.244 4.350 -0.000 0.000 0.189 56 E C 0.571 177.167 176.600 -0.006 0.000 0.980 56 E CA 1.772 58.167 56.400 -0.009 0.000 0.803 56 E CB 0.112 29.804 29.700 -0.014 0.000 0.766 56 E HN 0.773 nan 8.360 nan 0.000 0.449 57 D N -2.519 117.877 120.400 -0.006 0.000 3.208 57 D HA 0.334 4.974 4.640 -0.000 0.000 0.193 57 D C 1.675 177.974 176.300 -0.002 0.000 1.283 57 D CA 0.639 54.637 54.000 -0.004 0.000 1.473 57 D CB 0.061 40.858 40.800 -0.005 0.000 1.040 57 D HN 0.271 nan 8.370 nan 0.000 0.173 58 G N -0.040 108.758 108.800 -0.002 0.000 3.141 58 G HA2 0.140 4.100 3.960 -0.000 0.000 0.218 58 G HA3 0.140 4.100 3.960 -0.000 0.000 0.218 58 G C 0.077 174.977 174.900 -0.000 0.000 1.170 58 G CA 0.063 45.163 45.100 -0.001 0.000 0.769 58 G HN 0.214 nan 8.290 nan 0.000 0.546 59 K N -0.624 119.774 120.400 -0.003 0.000 2.385 59 K HA 0.610 4.930 4.320 -0.000 0.000 0.248 59 K C -1.022 175.574 176.600 -0.007 0.000 0.955 59 K CA -0.797 55.487 56.287 -0.004 0.000 0.816 59 K CB 2.340 34.835 32.500 -0.008 0.000 1.250 59 K HN -0.195 nan 8.250 nan 0.000 0.434 60 V N 2.916 122.826 119.914 -0.007 0.000 2.485 60 V HA -0.036 4.084 4.120 -0.000 0.000 0.287 60 V C 0.201 176.278 176.094 -0.029 0.000 1.022 60 V CA -0.339 61.955 62.300 -0.010 0.000 1.067 60 V CB 0.140 31.961 31.823 -0.002 0.000 0.967 60 V HN 0.790 nan 8.190 nan 0.000 0.479 61 N N 5.372 124.054 118.700 -0.030 0.000 2.469 61 N HA 0.195 4.935 4.740 -0.000 0.000 0.239 61 N C 1.134 176.612 175.510 -0.054 0.000 1.053 61 N CA -0.171 52.854 53.050 -0.041 0.000 0.937 61 N CB 0.626 39.095 38.487 -0.029 0.000 1.163 61 N HN 0.523 nan 8.380 nan 0.000 0.509 62 R N 1.440 121.896 120.500 -0.073 0.000 2.115 62 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 62 R C 1.714 177.982 176.300 -0.053 0.000 1.111 62 R CA 0.830 56.884 56.100 -0.077 0.000 0.976 62 R CB 0.032 30.262 30.300 -0.118 0.000 0.870 62 R HN 0.332 nan 8.270 nan 0.000 0.445 63 K N 1.165 121.540 120.400 -0.042 0.000 2.002 63 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 63 K C 2.624 179.207 176.600 -0.028 0.000 1.048 63 K CA 2.087 58.361 56.287 -0.021 0.000 0.930 63 K CB -0.410 32.079 32.500 -0.018 0.000 0.714 63 K HN 0.442 nan 8.250 nan 0.000 0.438 64 K N 0.439 120.816 120.400 -0.039 0.000 2.148 64 K HA 0.031 4.351 4.320 -0.000 0.000 0.204 64 K C 2.106 178.655 176.600 -0.086 0.000 1.050 64 K CA 1.743 58.002 56.287 -0.046 0.000 0.942 64 K CB -0.872 31.608 32.500 -0.034 0.000 0.724 64 K HN 0.291 nan 8.250 nan 0.000 0.446 65 L N 0.319 121.475 121.223 -0.112 0.000 2.072 65 L HA 0.178 4.518 4.340 -0.000 0.000 0.205 65 L C 2.764 179.467 176.870 -0.280 0.000 1.079 65 L CA 2.099 56.814 54.840 -0.210 0.000 0.752 65 L CB -0.776 41.168 42.059 -0.191 0.000 0.906 65 L HN 0.370 nan 8.230 nan 0.000 0.436 66 A N -0.240 122.476 122.820 -0.174 0.000 1.917 66 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 66 A C 2.369 179.918 177.584 -0.058 0.000 1.182 66 A CA 1.763 53.736 52.037 -0.105 0.000 0.633 66 A CB -1.726 17.361 19.000 0.145 0.000 0.819 66 A HN 0.546 nan 8.150 nan 0.000 0.448 67 G N -0.322 108.454 108.800 -0.040 0.000 2.469 67 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 67 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 67 G C 1.515 176.373 174.900 -0.069 0.000 1.136 67 G CA 1.245 46.332 45.100 -0.020 0.000 0.759 67 G HN 0.510 nan 8.290 nan 0.000 0.562 68 I N 0.503 120.973 120.570 -0.167 0.000 2.296 68 I HA -0.075 4.095 4.170 -0.000 0.000 0.242 68 I C 2.909 178.839 176.117 -0.312 0.000 1.087 68 I CA 1.024 62.195 61.300 -0.215 0.000 1.393 68 I CB -0.193 37.636 38.000 -0.286 0.000 1.093 68 I HN 0.169 nan 8.210 nan 0.000 0.421 69 V N -1.955 117.645 119.914 -0.523 0.000 2.548 69 V HA -0.129 3.991 4.120 -0.000 0.000 0.249 69 V C 1.805 177.491 176.094 -0.680 0.000 1.055 69 V CA 1.335 63.232 62.300 -0.672 0.000 1.065 69 V CB -0.921 30.361 31.823 -0.901 0.000 0.681 69 V HN 0.192 nan 8.190 nan 0.000 0.462 70 F N 0.844 120.580 119.950 -0.356 0.000 2.693 70 F HA 0.402 4.929 4.527 0.000 0.000 0.303 70 F C 1.891 177.670 175.800 -0.035 0.000 1.143 70 F CA -0.076 57.670 58.000 -0.423 0.000 1.389 70 F CB -0.291 38.572 39.000 -0.229 0.000 1.060 70 F HN 0.224 nan 8.300 nan 0.000 0.535 71 E N -0.581 119.678 120.200 0.098 0.000 2.498 71 E HA 0.132 4.482 4.350 -0.000 0.000 0.203 71 E C 0.293 177.013 176.600 0.201 0.000 1.013 71 E CA 0.220 56.728 56.400 0.180 0.000 0.927 71 E CB 0.564 30.317 29.700 0.089 0.000 1.012 71 E HN 0.157 nan 8.360 nan 0.000 0.482 72 S N -0.429 115.367 115.700 0.160 0.000 2.566 72 S HA 0.359 4.829 4.470 -0.000 0.000 0.273 72 S C 0.444 175.150 174.600 0.176 0.000 1.157 72 S CA -0.701 57.599 58.200 0.167 0.000 0.938 72 S CB 1.395 64.638 63.200 0.072 0.000 1.087 72 S HN -0.055 nan 8.310 nan 0.000 0.474 73 R N 1.922 122.604 120.500 0.303 0.000 2.092 73 R HA -0.012 4.328 4.340 -0.000 0.000 0.231 73 R C 2.493 178.858 176.300 0.109 0.000 1.119 73 R CA 1.769 58.028 56.100 0.266 0.000 0.970 73 R CB -0.771 29.676 30.300 0.244 0.000 0.864 73 R HN 0.883 nan 8.270 nan 0.000 0.440 74 E N 1.872 122.126 120.200 0.089 0.000 2.051 74 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 74 E C 1.637 178.271 176.600 0.056 0.000 0.991 74 E CA 1.572 58.010 56.400 0.062 0.000 0.799 74 E CB -0.693 29.042 29.700 0.058 0.000 0.748 74 E HN 0.361 nan 8.360 nan 0.000 0.449 75 N N -0.038 118.689 118.700 0.045 0.000 2.142 75 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 75 N C 1.899 177.377 175.510 -0.052 0.000 1.023 75 N CA 1.399 54.487 53.050 0.063 0.000 0.852 75 N CB -0.330 38.143 38.487 -0.022 0.000 0.998 75 N HN 0.361 nan 8.380 nan 0.000 0.424 76 L N 1.875 122.992 121.223 -0.177 0.000 2.042 76 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 76 L C 2.067 178.858 176.870 -0.131 0.000 1.076 76 L CA 1.824 56.501 54.840 -0.272 0.000 0.749 76 L CB -0.630 41.221 42.059 -0.346 0.000 0.893 76 L HN -0.093 nan 8.230 nan 0.000 0.432 77 K N -0.017 120.358 120.400 -0.041 0.000 2.097 77 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 77 K C 2.069 178.660 176.600 -0.014 0.000 1.050 77 K CA 1.459 57.735 56.287 -0.019 0.000 0.938 77 K CB -0.122 32.390 32.500 0.019 0.000 0.718 77 K HN 0.335 nan 8.250 nan 0.000 0.442 78 K N -0.133 120.289 120.400 0.036 0.000 2.057 78 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 78 K C 1.989 178.635 176.600 0.077 0.000 1.049 78 K CA 1.435 57.756 56.287 0.057 0.000 0.931 78 K CB -0.294 32.263 32.500 0.095 0.000 0.714 78 K HN 0.088 nan 8.250 nan 0.000 0.440 79 L N 1.916 123.222 121.223 0.139 0.000 2.046 79 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 79 L C 1.873 178.673 176.870 -0.117 0.000 1.077 79 L CA 1.787 56.665 54.840 0.064 0.000 0.747 79 L CB -0.238 41.774 42.059 -0.078 0.000 0.896 79 L HN 0.134 nan 8.230 nan 0.000 0.432 80 E N -0.403 119.656 120.200 -0.235 0.000 2.077 80 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 80 E C 2.256 178.689 176.600 -0.280 0.000 0.989 80 E CA 1.556 57.652 56.400 -0.506 0.000 0.800 80 E CB -0.288 29.127 29.700 -0.475 0.000 0.746 80 E HN 0.529 nan 8.360 nan 0.000 0.452 81 L N 0.514 121.669 121.223 -0.114 0.000 2.201 81 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 81 L C 2.478 179.332 176.870 -0.026 0.000 1.105 81 L CA 0.327 55.144 54.840 -0.039 0.000 0.775 81 L CB -0.251 41.797 42.059 -0.020 0.000 0.913 81 L HN 0.199 nan 8.230 nan 0.000 0.440 82 L N -0.115 121.086 121.223 -0.036 0.000 2.068 82 L HA -0.093 4.247 4.340 -0.000 0.000 0.204 82 L C 2.239 179.108 176.870 -0.000 0.000 1.076 82 L CA 1.767 56.597 54.840 -0.017 0.000 0.753 82 L CB -0.112 41.940 42.059 -0.011 0.000 0.910 82 L HN 0.143 nan 8.230 nan 0.000 0.439 83 V N -5.153 114.755 119.914 -0.011 0.000 3.263 83 V HA 0.009 4.129 4.120 -0.000 0.000 0.248 83 V C 2.212 178.379 176.094 0.121 0.000 1.145 83 V CA 0.759 63.081 62.300 0.036 0.000 1.107 83 V CB -0.915 30.927 31.823 0.032 0.000 0.797 83 V HN 0.491 nan 8.190 nan 0.000 0.467 84 H N 1.719 120.793 119.070 0.007 0.000 2.319 84 H HA -0.043 4.513 4.556 -0.000 0.000 0.299 84 H C -0.040 175.289 175.328 0.001 0.000 1.092 84 H CA 1.911 57.962 56.048 0.004 0.000 1.302 84 H CB -1.050 28.716 29.762 0.007 0.000 1.373 84 H HN 0.458 nan 8.280 nan 0.000 0.497 85 P HA -0.125 nan 4.420 nan 0.000 0.215 85 P C 0.408 177.734 177.300 0.042 0.000 1.153 85 P CA 0.892 64.030 63.100 0.063 0.000 0.853 85 P CB 0.049 31.777 31.700 0.046 0.000 0.788 89 K N 1.596 121.993 120.400 -0.005 0.000 2.063 89 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 89 K C 2.046 178.640 176.600 -0.010 0.000 1.048 89 K CA 2.064 58.347 56.287 -0.006 0.000 0.928 89 K CB -0.032 32.468 32.500 0.001 0.000 0.713 89 K HN 0.056 nan 8.250 nan 0.000 0.442 90 R N 0.166 120.661 120.500 -0.008 0.000 2.073 90 R HA -0.050 4.290 4.340 -0.000 0.000 0.229 90 R C 1.977 178.266 176.300 -0.019 0.000 1.120 90 R CA 1.276 57.370 56.100 -0.010 0.000 0.967 90 R CB -0.317 29.981 30.300 -0.003 0.000 0.862 90 R HN 0.058 nan 8.270 nan 0.000 0.436 91 V N 0.854 120.753 119.914 -0.024 0.000 2.295 91 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 91 V C 2.355 178.422 176.094 -0.043 0.000 1.049 91 V CA 2.145 64.425 62.300 -0.034 0.000 1.024 91 V CB -0.625 31.173 31.823 -0.042 0.000 0.648 91 V HN 0.412 nan 8.190 nan 0.000 0.447 92 Q N 0.474 120.251 119.800 -0.038 0.000 2.112 92 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 92 Q C 2.079 178.055 176.000 -0.039 0.000 0.987 92 Q CA 2.280 58.061 55.803 -0.037 0.000 0.858 92 Q CB -0.365 28.359 28.738 -0.023 0.000 0.905 92 Q HN 0.712 nan 8.270 nan 0.000 0.420 93 E N -0.523 119.656 120.200 -0.034 0.000 2.085 93 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 93 E C 2.030 178.593 176.600 -0.062 0.000 0.994 93 E CA 1.389 57.765 56.400 -0.039 0.000 0.801 93 E CB -0.197 29.486 29.700 -0.028 0.000 0.743 93 E HN 0.439 nan 8.360 nan 0.000 0.453 94 I N 0.857 121.390 120.570 -0.062 0.000 2.179 94 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 94 I C 2.322 178.360 176.117 -0.132 0.000 1.088 94 I CA 0.959 62.206 61.300 -0.088 0.000 1.357 94 I CB -0.190 37.781 38.000 -0.048 0.000 1.051 94 I HN 0.108 nan 8.210 nan 0.000 0.409 95 I N 0.979 121.475 120.570 -0.123 0.000 2.151 95 I HA -0.353 3.817 4.170 -0.000 0.000 0.243 95 I C 2.143 178.216 176.117 -0.072 0.000 1.080 95 I CA 1.464 62.651 61.300 -0.187 0.000 1.339 95 I CB -0.593 37.282 38.000 -0.209 0.000 1.039 95 I HN 0.334 nan 8.210 nan 0.000 0.409 96 N N 1.078 119.760 118.700 -0.030 0.000 2.205 96 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 96 N C 1.343 176.741 175.510 -0.187 0.000 1.015 96 N CA 1.273 54.325 53.050 0.003 0.000 0.862 96 N CB -0.203 38.273 38.487 -0.019 0.000 0.986 96 N HN 0.443 nan 8.380 nan 0.000 0.429 97 K N -0.365 119.862 120.400 -0.289 0.000 2.372 97 K HA 0.171 4.491 4.320 -0.000 0.000 0.200 97 K C -0.253 175.977 176.600 -0.617 0.000 1.022 97 K CA 0.187 56.147 56.287 -0.544 0.000 1.125 97 K CB 0.728 33.071 32.500 -0.261 0.000 0.855 97 K HN -0.033 nan 8.250 nan 0.000 0.524 98 T N 0.336 114.693 114.554 -0.327 0.000 2.848 98 T HA 0.307 4.657 4.350 -0.000 0.000 0.285 98 T C -0.429 174.427 174.700 0.261 0.000 0.995 98 T CA -0.609 61.446 62.100 -0.076 0.000 0.970 98 T CB 2.069 70.796 68.868 -0.234 0.000 0.976 98 T HN -0.142 nan 8.240 nan 0.000 0.441 99 S N 1.279 117.163 115.700 0.306 0.000 2.690 99 S HA 0.894 5.364 4.470 -0.000 0.000 0.291 99 S C 0.862 175.598 174.600 0.228 0.000 1.138 99 S CA 0.168 58.541 58.200 0.289 0.000 1.013 99 S CB 1.328 64.644 63.200 0.194 0.000 1.053 99 S HN 1.319 nan 8.310 nan 0.000 0.539 100 G N 0.437 109.397 108.800 0.267 0.000 2.542 100 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.235 100 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.235 100 G C -0.861 174.192 174.900 0.256 0.000 1.286 100 G CA -0.189 45.098 45.100 0.311 0.000 0.904 100 G HN 0.909 nan 8.290 nan 0.000 0.577 101 L N 0.940 122.206 121.223 0.072 0.000 2.315 101 L HA 0.749 5.089 4.340 -0.000 0.000 0.283 101 L C 0.160 176.979 176.870 -0.085 0.000 1.089 101 L CA -0.297 54.411 54.840 -0.221 0.000 0.833 101 L CB 0.297 41.901 42.059 -0.759 0.000 1.170 101 L HN 0.480 nan 8.230 nan 0.000 0.442 102 I N 5.544 126.076 120.570 -0.064 0.000 2.433 102 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 102 I C -0.781 175.299 176.117 -0.062 0.000 1.001 102 I CA -0.791 60.491 61.300 -0.031 0.000 1.119 102 I CB 2.014 39.971 38.000 -0.072 0.000 1.289 102 I HN 0.234 nan 8.210 nan 0.000 0.438 103 V N 6.875 126.765 119.914 -0.040 0.000 2.409 103 V HA 0.390 4.510 4.120 -0.000 0.000 0.291 103 V C -0.070 175.999 176.094 -0.043 0.000 1.020 103 V CA -0.586 61.679 62.300 -0.059 0.000 0.848 103 V CB 1.871 33.650 31.823 -0.073 0.000 0.990 103 V HN 0.398 nan 8.190 nan 0.000 0.430 104 I N 4.478 125.019 120.570 -0.047 0.000 2.291 104 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 104 I C 0.437 176.527 176.117 -0.046 0.000 1.050 104 I CA -0.042 61.231 61.300 -0.045 0.000 1.245 104 I CB 1.123 39.093 38.000 -0.050 0.000 1.405 104 I HN 0.738 nan 8.210 nan 0.000 0.478 105 E N 6.042 126.214 120.200 -0.047 0.000 2.089 105 E HA 0.610 4.960 4.350 -0.000 0.000 0.284 105 E C -0.960 175.614 176.600 -0.045 0.000 1.023 105 E CA -0.444 55.929 56.400 -0.045 0.000 0.819 105 E CB 0.866 30.537 29.700 -0.047 0.000 1.076 105 E HN 0.740 nan 8.360 nan 0.000 0.396 106 A N 3.588 126.385 122.820 -0.039 0.000 2.500 106 A HA 0.548 4.868 4.320 -0.000 0.000 0.291 106 A C 0.291 177.860 177.584 -0.025 0.000 1.048 106 A CA 0.026 52.040 52.037 -0.038 0.000 0.791 106 A CB 1.028 19.995 19.000 -0.055 0.000 1.309 106 A HN 0.682 nan 8.150 nan 0.000 0.397 107 A N 1.877 124.690 122.820 -0.012 0.000 1.940 107 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 107 A C 1.184 178.771 177.584 0.004 0.000 1.176 107 A CA 1.725 53.763 52.037 0.002 0.000 0.631 107 A CB -0.444 18.567 19.000 0.018 0.000 0.814 107 A HN 0.965 nan 8.150 nan 0.000 0.446 108 L N 0.103 121.323 121.223 -0.005 0.000 2.928 108 L HA 0.166 4.506 4.340 -0.000 0.000 0.236 108 L C 1.528 178.361 176.870 -0.061 0.000 1.290 108 L CA -0.432 54.398 54.840 -0.016 0.000 1.099 108 L CB -0.086 41.968 42.059 -0.008 0.000 1.437 108 L HN 0.290 nan 8.230 nan 0.000 0.493 109 L N 0.846 122.042 121.223 -0.045 0.000 1.990 109 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 109 L C 2.618 179.460 176.870 -0.046 0.000 1.072 109 L CA 2.069 56.878 54.840 -0.051 0.000 0.755 109 L CB -0.306 41.732 42.059 -0.035 0.000 0.889 109 L HN 0.362 nan 8.230 nan 0.000 0.432 110 K N -0.824 119.561 120.400 -0.025 0.000 2.031 110 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 110 K C 1.497 178.088 176.600 -0.014 0.000 1.049 110 K CA 0.431 56.709 56.287 -0.015 0.000 0.939 110 K CB -0.066 32.434 32.500 -0.000 0.000 0.717 110 K HN 0.203 nan 8.250 nan 0.000 0.438 114 L N 1.117 122.306 121.223 -0.057 0.000 2.217 114 L HA 0.036 4.376 4.340 -0.000 0.000 0.211 114 L C 2.715 179.558 176.870 -0.045 0.000 1.107 114 L CA 1.404 56.210 54.840 -0.056 0.000 0.783 114 L CB -0.240 41.777 42.059 -0.070 0.000 0.919 114 L HN 0.321 nan 8.230 nan 0.000 0.442 115 D N 0.202 120.580 120.400 -0.038 0.000 2.190 115 D HA -0.289 4.351 4.640 -0.000 0.000 0.200 115 D C 1.789 178.071 176.300 -0.030 0.000 0.992 115 D CA 1.380 55.362 54.000 -0.030 0.000 0.854 115 D CB -0.435 40.353 40.800 -0.021 0.000 0.936 115 D HN 0.429 nan 8.370 nan 0.000 0.462 116 Q N -0.082 119.702 119.800 -0.028 0.000 2.291 116 Q HA 0.041 4.381 4.340 -0.000 0.000 0.206 116 Q C 2.259 178.241 176.000 -0.029 0.000 0.976 116 Q CA 0.623 56.411 55.803 -0.025 0.000 0.875 116 Q CB -0.155 28.572 28.738 -0.018 0.000 0.927 116 Q HN 0.404 nan 8.270 nan 0.000 0.450 117 L N -0.359 120.843 121.223 -0.035 0.000 2.599 117 L HA 0.057 4.397 4.340 -0.000 0.000 0.230 117 L C 0.433 177.273 176.870 -0.051 0.000 1.141 117 L CA -0.369 54.446 54.840 -0.040 0.000 0.877 117 L CB -0.043 41.986 42.059 -0.050 0.000 1.009 117 L HN 0.183 nan 8.230 nan 0.000 0.447 118 C N 0.232 119.500 119.300 -0.052 0.000 2.366 118 C HA 0.195 4.655 4.460 -0.000 0.000 0.345 118 C C 1.588 176.520 174.990 -0.096 0.000 1.209 118 C CA -0.899 58.082 59.018 -0.062 0.000 2.050 118 C CB 1.547 29.260 27.740 -0.045 0.000 2.359 118 C HN 0.377 nan 8.230 nan 0.000 0.527 119 D N -0.214 120.106 120.400 -0.134 0.000 2.213 119 D HA 0.016 4.656 4.640 -0.000 0.000 0.205 119 D C 0.460 176.346 176.300 -0.690 0.000 0.961 119 D CA 1.396 55.201 54.000 -0.326 0.000 0.853 119 D CB 0.231 40.896 40.800 -0.226 0.000 0.967 119 D HN 0.649 nan 8.370 nan 0.000 0.496 120 H N -1.026 118.049 119.070 0.007 0.000 2.980 120 H HA 0.458 5.014 4.556 0.000 0.000 0.367 120 H C -0.829 174.489 175.328 -0.017 0.000 1.206 120 H CA -0.628 55.419 56.048 -0.001 0.000 1.126 120 H CB 2.164 31.927 29.762 0.001 0.000 1.838 120 H HN -0.298 nan 8.280 nan 0.000 0.552 121 V N 2.890 122.873 119.914 0.114 0.000 2.588 121 V HA 0.352 4.472 4.120 -0.000 0.000 0.304 121 V C 0.143 176.257 176.094 0.032 0.000 1.042 121 V CA -0.628 61.699 62.300 0.045 0.000 0.877 121 V CB 2.043 33.878 31.823 0.020 0.000 0.996 121 V HN 0.483 nan 8.190 nan 0.000 0.425 122 I N 3.254 123.828 120.570 0.006 0.000 2.336 122 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 122 I C 0.115 176.226 176.117 -0.010 0.000 0.991 122 I CA -0.127 61.167 61.300 -0.010 0.000 1.227 122 I CB 1.886 39.868 38.000 -0.029 0.000 1.366 122 I HN 0.529 nan 8.210 nan 0.000 0.466 123 T N 5.721 120.271 114.554 -0.008 0.000 2.771 123 T HA 0.363 4.713 4.350 -0.000 0.000 0.281 123 T C -0.040 174.654 174.700 -0.010 0.000 0.982 123 T CA -0.469 61.626 62.100 -0.008 0.000 0.978 123 T CB 1.494 70.360 68.868 -0.003 0.000 0.930 123 T HN 0.183 nan 8.240 nan 0.000 0.447 124 V N 4.922 124.830 119.914 -0.011 0.000 2.461 124 V HA 0.505 4.625 4.120 -0.000 0.000 0.275 124 V C 0.474 176.564 176.094 -0.008 0.000 1.047 124 V CA -0.594 61.700 62.300 -0.011 0.000 0.955 124 V CB 0.792 32.608 31.823 -0.012 0.000 0.988 124 V HN 0.775 nan 8.190 nan 0.000 0.471 125 V N 2.010 121.919 119.914 -0.007 0.000 2.960 125 V HA 1.103 5.223 4.120 -0.000 0.000 0.315 125 V C -0.250 175.840 176.094 -0.007 0.000 1.087 125 V CA -0.580 61.716 62.300 -0.006 0.000 0.982 125 V CB 1.807 33.627 31.823 -0.005 0.000 1.039 125 V HN 1.361 nan 8.190 nan 0.000 0.437 126 A N 1.830 124.645 122.820 -0.007 0.000 2.605 126 A HA 0.812 5.132 4.320 -0.000 0.000 0.294 126 A C -0.260 177.319 177.584 -0.008 0.000 1.062 126 A CA -0.085 51.948 52.037 -0.007 0.000 0.682 126 A CB 1.144 20.140 19.000 -0.008 0.000 1.278 126 A HN 2.285 nan 8.150 nan 0.000 0.410 127 S N 0.725 116.420 115.700 -0.008 0.000 2.576 127 S HA 0.234 4.704 4.470 -0.000 0.000 0.272 127 S C 1.209 175.803 174.600 -0.011 0.000 1.352 127 S CA 0.529 58.724 58.200 -0.009 0.000 1.021 127 S CB 0.733 63.928 63.200 -0.008 0.000 0.887 127 S HN 1.141 nan 8.310 nan 0.000 0.542 128 R N 1.173 121.666 120.500 -0.012 0.000 2.091 128 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 128 R C 2.387 178.679 176.300 -0.014 0.000 1.136 128 R CA 2.018 58.109 56.100 -0.015 0.000 0.959 128 R CB -1.270 29.019 30.300 -0.017 0.000 0.856 128 R HN 0.895 nan 8.270 nan 0.000 0.437 129 E N 0.090 120.282 120.200 -0.012 0.000 2.106 129 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 129 E C 1.926 178.520 176.600 -0.010 0.000 0.984 129 E CA 1.631 58.025 56.400 -0.011 0.000 0.806 129 E CB -1.207 28.487 29.700 -0.010 0.000 0.750 129 E HN 0.584 nan 8.360 nan 0.000 0.458 130 T N 0.370 114.919 114.554 -0.010 0.000 2.708 130 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 130 T C 2.102 176.796 174.700 -0.010 0.000 1.037 130 T CA 1.312 63.406 62.100 -0.009 0.000 1.146 130 T CB -0.317 68.546 68.868 -0.008 0.000 0.865 130 T HN 0.438 nan 8.240 nan 0.000 0.435 131 I N 0.632 121.195 120.570 -0.012 0.000 2.226 131 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 131 I C 2.215 178.323 176.117 -0.015 0.000 1.100 131 I CA 1.204 62.495 61.300 -0.014 0.000 1.374 131 I CB -0.321 37.669 38.000 -0.016 0.000 1.057 131 I HN 0.200 nan 8.210 nan 0.000 0.413 132 L N 0.038 121.251 121.223 -0.016 0.000 2.093 132 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 132 L C 2.431 179.293 176.870 -0.013 0.000 1.085 132 L CA 1.191 56.021 54.840 -0.016 0.000 0.755 132 L CB -0.448 41.601 42.059 -0.016 0.000 0.904 132 L HN 0.107 nan 8.230 nan 0.000 0.435 133 K N -0.042 120.351 120.400 -0.011 0.000 2.209 133 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 133 K C 2.154 178.748 176.600 -0.009 0.000 1.048 133 K CA 1.230 57.512 56.287 -0.009 0.000 0.940 133 K CB -0.027 32.468 32.500 -0.008 0.000 0.729 133 K HN 0.202 nan 8.250 nan 0.000 0.451 134 R N -0.611 119.883 120.500 -0.010 0.000 2.140 134 R HA 0.103 4.443 4.340 -0.000 0.000 0.213 134 R C 0.238 176.532 176.300 -0.010 0.000 1.059 134 R CA 0.408 56.503 56.100 -0.009 0.000 1.000 134 R CB 0.148 30.443 30.300 -0.009 0.000 0.910 134 R HN 0.029 nan 8.270 nan 0.000 0.455 135 N N 0.087 118.779 118.700 -0.013 0.000 2.310 135 N HA 0.072 4.812 4.740 -0.000 0.000 0.292 135 N C 0.027 175.526 175.510 -0.019 0.000 1.049 135 N CA -0.352 52.688 53.050 -0.016 0.000 0.849 135 N CB 1.635 40.110 38.487 -0.019 0.000 1.532 135 N HN 0.018 nan 8.380 nan 0.000 0.479 136 R N 0.671 121.160 120.500 -0.018 0.000 2.173 136 R HA 0.131 4.471 4.340 -0.000 0.000 0.208 136 R C 0.778 177.063 176.300 -0.025 0.000 1.035 136 R CA 0.469 56.558 56.100 -0.018 0.000 1.004 136 R CB -0.116 30.177 30.300 -0.012 0.000 0.917 136 R HN 0.254 nan 8.270 nan 0.000 0.462 137 E N 0.808 120.988 120.200 -0.033 0.000 2.418 137 E HA 0.056 4.406 4.350 -0.000 0.000 0.197 137 E C 1.911 178.466 176.600 -0.075 0.000 1.026 137 E CA 0.703 57.069 56.400 -0.055 0.000 0.862 137 E CB 0.249 29.910 29.700 -0.066 0.000 0.799 137 E HN 0.614 nan 8.360 nan 0.000 0.518 138 A N 1.107 123.893 122.820 -0.056 0.000 1.902 138 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 138 A C 2.096 179.646 177.584 -0.055 0.000 1.181 138 A CA 1.909 53.911 52.037 -0.058 0.000 0.623 138 A CB -0.735 18.241 19.000 -0.039 0.000 0.818 138 A HN 0.458 nan 8.150 nan 0.000 0.443 139 D N -0.698 119.676 120.400 -0.042 0.000 2.154 139 D HA -0.258 4.382 4.640 -0.000 0.000 0.190 139 D C 2.134 178.410 176.300 -0.040 0.000 1.003 139 D CA 2.067 56.045 54.000 -0.036 0.000 0.849 139 D CB -0.133 40.651 40.800 -0.025 0.000 0.942 139 D HN 0.451 nan 8.370 nan 0.000 0.446 140 R N -0.683 119.794 120.500 -0.039 0.000 2.075 140 R HA 0.059 4.399 4.340 -0.000 0.000 0.232 140 R C 2.372 178.667 176.300 -0.008 0.000 1.126 140 R CA 1.116 57.209 56.100 -0.012 0.000 0.963 140 R CB 0.084 30.375 30.300 -0.016 0.000 0.858 140 R HN 0.141 nan 8.270 nan 0.000 0.435 141 R N -0.252 120.171 120.500 -0.128 0.000 2.210 141 R HA 0.095 4.435 4.340 -0.000 0.000 0.203 141 R C 2.185 178.481 176.300 -0.006 0.000 1.010 141 R CA 0.342 56.335 56.100 -0.177 0.000 1.008 141 R CB 0.017 30.046 30.300 -0.451 0.000 0.923 141 R HN 0.213 nan 8.270 nan 0.000 0.469 142 L N 1.195 122.394 121.223 -0.040 0.000 2.127 142 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 142 L C 1.965 178.799 176.870 -0.060 0.000 1.089 142 L CA 1.461 56.282 54.840 -0.032 0.000 0.757 142 L CB -0.320 41.714 42.059 -0.043 0.000 0.899 142 L HN 0.132 nan 8.230 nan 0.000 0.434 143 K N -0.315 120.002 120.400 -0.139 0.000 2.281 143 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 143 K C 1.036 177.350 176.600 -0.477 0.000 1.046 143 K CA 1.244 57.328 56.287 -0.337 0.000 0.938 143 K CB -0.132 32.070 32.500 -0.498 0.000 0.737 143 K HN 0.243 nan 8.250 nan 0.000 0.458 144 F N 0.690 120.651 119.950 0.018 0.000 2.668 144 F HA 0.166 4.693 4.527 -0.000 0.000 0.297 144 F C 0.883 176.714 175.800 0.052 0.000 1.124 144 F CA -0.039 58.000 58.000 0.065 0.000 1.353 144 F CB 0.429 39.523 39.000 0.157 0.000 0.992 144 F HN -0.096 nan 8.300 nan 0.000 0.524 145 Q N -0.809 119.060 119.800 0.115 0.000 2.086 145 Q HA 0.083 4.423 4.340 -0.000 0.000 0.220 145 Q C 1.030 177.053 176.000 0.039 0.000 0.792 145 Q CA 0.013 55.866 55.803 0.084 0.000 1.062 145 Q CB 0.445 29.219 28.738 0.059 0.000 1.198 145 Q HN 0.352 nan 8.270 nan 0.000 0.466 146 E N 1.621 121.833 120.200 0.020 0.000 2.265 146 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 146 E C 1.284 177.894 176.600 0.016 0.000 0.996 146 E CA 1.527 57.930 56.400 0.004 0.000 0.832 146 E CB 0.205 29.895 29.700 -0.015 0.000 0.756 146 E HN 0.391 nan 8.360 nan 0.000 0.491 147 D N -0.025 120.395 120.400 0.033 0.000 2.340 147 D HA -0.083 4.557 4.640 -0.000 0.000 0.220 147 D C 0.314 176.632 176.300 0.030 0.000 1.039 147 D CA 0.087 54.106 54.000 0.033 0.000 0.866 147 D CB -0.076 40.752 40.800 0.046 0.000 0.913 147 D HN 0.163 nan 8.370 nan 0.000 0.523 148 I N 2.390 122.978 120.570 0.029 0.000 2.243 148 I HA 0.082 4.252 4.170 -0.000 0.000 0.297 148 I C 0.194 176.319 176.117 0.013 0.000 1.161 148 I CA -0.646 60.668 61.300 0.022 0.000 1.298 148 I CB 0.558 38.573 38.000 0.025 0.000 1.475 148 I HN -0.098 nan 8.210 nan 0.000 0.561 149 V N 4.161 124.081 119.914 0.010 0.000 2.850 149 V HA 0.639 4.759 4.120 -0.000 0.000 0.315 149 V C -2.496 173.601 176.094 0.005 0.000 1.064 149 V CA -2.649 59.654 62.300 0.007 0.000 0.979 149 V CB 0.891 32.718 31.823 0.007 0.000 1.039 149 V HN 0.342 nan 8.190 nan 0.000 0.452 150 P HA 0.258 nan 4.420 nan 0.000 0.264 150 P C -0.863 176.440 177.300 0.004 0.000 1.193 150 P CA 0.229 63.331 63.100 0.002 0.000 0.763 150 P CB 0.206 31.907 31.700 0.001 0.000 0.810 151 Q N 2.101 121.904 119.800 0.004 0.000 2.416 151 Q HA 0.563 4.903 4.340 -0.000 0.000 0.281 151 Q C 0.216 176.223 176.000 0.011 0.000 1.067 151 Q CA -0.534 55.273 55.803 0.007 0.000 0.809 151 Q CB 1.766 30.508 28.738 0.007 0.000 1.418 151 Q HN 0.572 nan 8.270 nan 0.000 0.411 152 G N 1.936 110.747 108.800 0.018 0.000 2.561 152 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.289 152 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.289 152 G C -0.373 174.538 174.900 0.017 0.000 1.169 152 G CA 0.114 45.231 45.100 0.028 0.000 0.980 152 G HN 0.776 nan 8.290 nan 0.000 0.550 153 I N 1.164 121.741 120.570 0.011 0.000 2.304 153 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 153 I C 0.405 176.518 176.117 -0.008 0.000 1.018 153 I CA -0.710 60.587 61.300 -0.005 0.000 1.260 153 I CB 1.620 39.607 38.000 -0.022 0.000 1.390 153 I HN 0.314 nan 8.210 nan 0.000 0.475 154 V N 7.698 127.608 119.914 -0.007 0.000 2.461 154 V HA 0.214 4.334 4.120 -0.000 0.000 0.275 154 V C 0.141 176.229 176.094 -0.010 0.000 1.047 154 V CA -0.445 61.851 62.300 -0.007 0.000 0.955 154 V CB 1.569 33.389 31.823 -0.004 0.000 0.988 154 V HN 0.396 nan 8.190 nan 0.000 0.471 155 V N 5.162 125.069 119.914 -0.011 0.000 2.325 155 V HA 0.560 4.680 4.120 -0.000 0.000 0.280 155 V C 0.506 176.595 176.094 -0.009 0.000 1.016 155 V CA -0.622 61.671 62.300 -0.012 0.000 0.818 155 V CB 1.499 33.312 31.823 -0.017 0.000 1.019 155 V HN 0.979 nan 8.190 nan 0.000 0.434 156 A N 3.963 126.779 122.820 -0.006 0.000 2.409 156 A HA 0.486 4.806 4.320 -0.000 0.000 0.262 156 A C 0.405 177.986 177.584 -0.004 0.000 1.113 156 A CA -0.014 52.020 52.037 -0.005 0.000 0.790 156 A CB -0.034 18.964 19.000 -0.004 0.000 1.046 156 A HN 0.776 nan 8.150 nan 0.000 0.496 157 N N 2.149 120.846 118.700 -0.005 0.000 2.886 157 N HA 0.143 4.883 4.740 -0.000 0.000 0.285 157 N C -0.533 174.974 175.510 -0.004 0.000 1.706 157 N CA -0.283 52.765 53.050 -0.004 0.000 0.904 157 N CB 0.113 38.597 38.487 -0.005 0.000 1.224 157 N HN 0.583 nan 8.380 nan 0.000 0.488 158 N N -0.407 118.291 118.700 -0.003 0.000 2.204 158 N HA 0.091 4.831 4.740 -0.000 0.000 0.219 158 N C 0.022 175.530 175.510 -0.003 0.000 1.151 158 N CA 0.120 53.168 53.050 -0.004 0.000 0.867 158 N CB 0.762 39.247 38.487 -0.004 0.000 1.043 158 N HN 0.569 nan 8.380 nan 0.000 0.516 159 S N -0.859 114.840 115.700 -0.002 0.000 4.413 159 S HA 0.328 4.798 4.470 -0.000 0.000 0.213 159 S C 0.445 175.045 174.600 -0.000 0.000 1.104 159 S CA -0.240 57.959 58.200 -0.001 0.000 1.790 159 S CB 0.374 63.574 63.200 -0.000 0.000 0.973 159 S HN 0.077 nan 8.310 nan 0.000 0.757 160 T N -0.334 114.220 114.554 0.001 0.000 2.874 160 T HA 0.511 4.861 4.350 -0.000 0.000 0.281 160 T C 1.097 175.799 174.700 0.002 0.000 0.994 160 T CA -0.306 61.795 62.100 0.001 0.000 1.015 160 T CB 0.768 69.637 68.868 0.002 0.000 1.028 160 T HN 0.555 nan 8.240 nan 0.000 0.523 161 L N 0.645 121.870 121.223 0.002 0.000 2.046 161 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 161 L C 2.660 179.534 176.870 0.007 0.000 1.077 161 L CA 2.243 57.086 54.840 0.004 0.000 0.747 161 L CB -1.108 40.952 42.059 0.003 0.000 0.896 161 L HN 0.999 nan 8.230 nan 0.000 0.432 162 E N -0.904 119.300 120.200 0.006 0.000 2.085 162 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 162 E C 1.604 178.210 176.600 0.011 0.000 0.994 162 E CA 1.656 58.061 56.400 0.008 0.000 0.801 162 E CB -0.157 29.547 29.700 0.006 0.000 0.743 162 E HN 0.540 nan 8.360 nan 0.000 0.453 163 D N 0.352 120.757 120.400 0.008 0.000 2.144 163 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 163 D C 1.952 178.258 176.300 0.010 0.000 0.978 163 D CA 0.587 54.592 54.000 0.009 0.000 0.833 163 D CB -0.202 40.601 40.800 0.005 0.000 0.961 163 D HN 0.211 nan 8.370 nan 0.000 0.470 164 L N 1.341 122.570 121.223 0.009 0.000 2.046 164 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 164 L C 1.908 178.790 176.870 0.020 0.000 1.077 164 L CA 1.699 56.545 54.840 0.010 0.000 0.747 164 L CB -0.365 41.698 42.059 0.007 0.000 0.896 164 L HN -0.045 nan 8.230 nan 0.000 0.432 165 E N -0.852 119.363 120.200 0.025 0.000 2.097 165 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 165 E C 2.307 178.938 176.600 0.051 0.000 1.000 165 E CA 1.684 58.109 56.400 0.042 0.000 0.804 165 E CB -0.143 29.576 29.700 0.033 0.000 0.740 165 E HN 0.278 nan 8.360 nan 0.000 0.454 166 K N 0.958 121.379 120.400 0.036 0.000 2.026 166 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 166 K C 1.943 178.563 176.600 0.033 0.000 1.048 166 K CA 1.551 57.859 56.287 0.035 0.000 0.929 166 K CB -0.167 32.347 32.500 0.023 0.000 0.713 166 K HN 0.120 nan 8.250 nan 0.000 0.439 167 K N -0.295 120.118 120.400 0.021 0.000 2.097 167 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 167 K C 2.058 178.660 176.600 0.003 0.000 1.050 167 K CA 1.320 57.613 56.287 0.009 0.000 0.938 167 K CB -0.187 32.314 32.500 0.002 0.000 0.718 167 K HN 0.062 nan 8.250 nan 0.000 0.442 168 V N 1.603 121.525 119.914 0.013 0.000 2.358 168 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 168 V C 2.761 178.852 176.094 -0.005 0.000 1.047 168 V CA 2.454 64.751 62.300 -0.005 0.000 1.035 168 V CB -0.610 31.226 31.823 0.023 0.000 0.658 168 V HN 0.536 nan 8.190 nan 0.000 0.452 169 E N -0.118 120.137 120.200 0.092 0.000 2.077 169 E HA -0.328 4.022 4.350 -0.000 0.000 0.193 169 E C 1.958 178.600 176.600 0.070 0.000 0.989 169 E CA 1.710 58.209 56.400 0.165 0.000 0.800 169 E CB -0.651 29.154 29.700 0.175 0.000 0.746 169 E HN 0.799 nan 8.360 nan 0.000 0.452 170 E N -0.453 119.768 120.200 0.034 0.000 2.110 170 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 170 E C 1.234 177.822 176.600 -0.019 0.000 0.988 170 E CA 0.624 57.032 56.400 0.013 0.000 0.804 170 E CB -0.074 29.631 29.700 0.009 0.000 0.745 170 E HN 0.396 nan 8.360 nan 0.000 0.458 174 L N 1.356 122.569 121.223 -0.017 0.000 2.044 174 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 174 L C 2.393 179.229 176.870 -0.058 0.000 1.075 174 L CA 2.028 56.843 54.840 -0.043 0.000 0.747 174 L CB 0.389 42.402 42.059 -0.076 0.000 0.903 174 L HN 0.494 nan 8.230 nan 0.000 0.435 175 V N -5.735 114.139 119.914 -0.067 0.000 3.578 175 V HA 0.142 4.262 4.120 -0.000 0.000 0.290 175 V C 0.183 176.370 176.094 0.155 0.000 1.376 175 V CA -0.527 61.719 62.300 -0.091 0.000 1.083 175 V CB 0.235 31.876 31.823 -0.304 0.000 0.911 175 V HN 0.450 nan 8.190 nan 0.000 0.433 176 W N 0.000 121.260 121.300 -0.067 0.000 2.388 176 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 176 W CA 0.000 57.333 57.345 -0.019 0.000 1.226 176 W CB 0.000 29.440 29.460 -0.034 0.000 1.126 176 W HN 0.000 nan 8.180 nan 0.000 0.535