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 1hdb_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKTLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.108 176.094 0.023 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 2 H N 3.209 122.257 119.070 -0.037 0.000 2.640 2 H HA 0.694 5.257 4.556 0.011 0.000 0.297 2 H C -1.490 173.814 175.328 -0.040 0.000 1.073 2 H CA -0.451 55.576 56.048 -0.036 0.000 1.305 2 H CB 1.089 30.835 29.762 -0.027 0.000 1.404 2 H HN 0.615 nan 8.280 nan 0.000 0.459 3 L N 4.717 125.509 121.223 -0.719 0.000 2.365 3 L HA 0.188 4.534 4.340 0.011 0.000 0.273 3 L C 0.928 177.468 176.870 -0.550 0.000 1.000 3 L CA -0.887 53.639 54.840 -0.523 0.000 0.819 3 L CB 2.212 44.105 42.059 -0.277 0.000 1.284 3 L HN 0.664 nan 8.230 nan 0.000 0.418 4 T N -0.814 113.527 114.554 -0.354 0.000 2.802 4 T HA 0.161 4.517 4.350 0.011 0.000 0.305 4 T C -1.877 172.750 174.700 -0.123 0.000 1.053 4 T CA -1.131 60.863 62.100 -0.178 0.000 1.058 4 T CB 1.049 69.865 68.868 -0.087 0.000 0.988 4 T HN 0.348 nan 8.240 nan 0.000 0.539 5 P HA -0.130 nan 4.420 nan 0.000 0.216 5 P C 1.629 178.895 177.300 -0.056 0.000 1.150 5 P CA 1.031 64.100 63.100 -0.051 0.000 0.837 5 P CB 0.049 31.735 31.700 -0.025 0.000 0.786 6 E N 0.362 120.531 120.200 -0.053 0.000 2.072 6 E HA -0.193 4.164 4.350 0.011 0.000 0.191 6 E C 1.800 178.361 176.600 -0.065 0.000 0.985 6 E CA 1.295 57.665 56.400 -0.049 0.000 0.801 6 E CB -1.065 28.612 29.700 -0.039 0.000 0.750 6 E HN 0.430 nan 8.360 nan 0.000 0.452 7 E N 1.077 121.224 120.200 -0.089 0.000 2.072 7 E HA -0.179 4.177 4.350 0.011 0.000 0.191 7 E C 2.068 178.590 176.600 -0.130 0.000 0.985 7 E CA 1.393 57.725 56.400 -0.114 0.000 0.801 7 E CB -0.088 29.527 29.700 -0.140 0.000 0.750 7 E HN 0.077 nan 8.360 nan 0.000 0.452 8 K N 1.228 121.553 120.400 -0.125 0.000 2.057 8 K HA -0.147 4.179 4.320 0.011 0.000 0.207 8 K C 2.176 178.723 176.600 -0.087 0.000 1.049 8 K CA 1.811 58.026 56.287 -0.120 0.000 0.931 8 K CB -0.272 32.163 32.500 -0.108 0.000 0.714 8 K HN 0.095 nan 8.250 nan 0.000 0.440 9 S N -0.290 115.372 115.700 -0.062 0.000 2.402 9 S HA -0.030 4.446 4.470 0.011 0.000 0.229 9 S C 2.152 176.740 174.600 -0.021 0.000 1.021 9 S CA 0.788 58.967 58.200 -0.035 0.000 0.974 9 S CB -0.441 62.743 63.200 -0.026 0.000 0.800 9 S HN 0.382 nan 8.310 nan 0.000 0.484 10 A N 1.643 124.441 122.820 -0.035 0.000 1.858 10 A HA 0.068 4.395 4.320 0.011 0.000 0.216 10 A C 2.443 180.049 177.584 0.036 0.000 1.190 10 A CA 1.746 53.778 52.037 -0.010 0.000 0.617 10 A CB -1.268 17.713 19.000 -0.032 0.000 0.827 10 A HN 0.460 nan 8.150 nan 0.000 0.443 11 V N -0.303 119.568 119.914 -0.071 0.000 2.237 11 V HA -0.254 3.873 4.120 0.011 0.000 0.245 11 V C 2.781 178.925 176.094 0.082 0.000 1.046 11 V CA 2.595 64.785 62.300 -0.184 0.000 1.007 11 V CB -1.359 30.183 31.823 -0.468 0.000 0.638 11 V HN 0.615 nan 8.190 nan 0.000 0.445 12 T N 0.373 114.945 114.554 0.031 0.000 2.635 12 T HA -0.242 4.115 4.350 0.011 0.000 0.267 12 T C 2.018 176.799 174.700 0.136 0.000 1.040 12 T CA 1.923 64.078 62.100 0.092 0.000 1.156 12 T CB -0.523 68.358 68.868 0.020 0.000 0.863 12 T HN 0.585 nan 8.240 nan 0.000 0.430 13 A N 0.941 123.812 122.820 0.086 0.000 1.877 13 A HA -0.008 4.319 4.320 0.011 0.000 0.216 13 A C 2.260 179.887 177.584 0.072 0.000 1.186 13 A CA 1.378 53.455 52.037 0.067 0.000 0.620 13 A CB -0.828 18.191 19.000 0.033 0.000 0.822 13 A HN 0.412 nan 8.150 nan 0.000 0.443 14 L N -1.202 120.080 121.223 0.098 0.000 2.083 14 L HA -0.119 4.227 4.340 0.011 0.000 0.209 14 L C 2.276 179.193 176.870 0.078 0.000 1.083 14 L CA 1.737 56.569 54.840 -0.014 0.000 0.752 14 L CB -0.561 41.502 42.059 0.006 0.000 0.899 14 L HN 0.674 nan 8.230 nan 0.000 0.433 15 W N 0.491 121.871 121.300 0.134 0.000 2.338 15 W HA -0.183 4.483 4.660 0.010 0.000 0.304 15 W C 2.054 178.643 176.519 0.118 0.000 1.212 15 W CA 1.747 59.195 57.345 0.171 0.000 1.264 15 W CB -0.590 29.011 29.460 0.235 0.000 1.142 15 W HN 0.387 nan 8.180 nan 0.000 0.512 16 G N 0.831 109.701 108.800 0.118 0.000 2.503 16 G HA2 -0.324 3.642 3.960 0.011 0.000 0.221 16 G HA3 -0.324 3.642 3.960 0.011 0.000 0.221 16 G C 1.512 176.408 174.900 -0.006 0.000 1.131 16 G CA 1.147 46.278 45.100 0.052 0.000 0.756 16 G HN 0.314 nan 8.290 nan 0.000 0.572 17 K N -0.324 120.076 120.400 0.001 0.000 2.418 17 K HA 0.192 4.518 4.320 0.011 0.000 0.195 17 K C 0.331 176.975 176.600 0.073 0.000 1.035 17 K CA -0.279 56.055 56.287 0.077 0.000 1.003 17 K CB 0.551 33.165 32.500 0.191 0.000 0.793 17 K HN 0.167 nan 8.250 nan 0.000 0.494 18 V N 2.532 122.371 119.914 -0.126 0.000 2.583 18 V HA -0.003 4.124 4.120 0.011 0.000 0.287 18 V C 0.092 175.998 176.094 -0.313 0.000 1.051 18 V CA -0.634 61.493 62.300 -0.287 0.000 1.010 18 V CB 1.035 32.375 31.823 -0.805 0.000 0.988 18 V HN 0.274 nan 8.190 nan 0.000 0.478 19 N N 3.503 122.042 118.700 -0.270 0.000 2.462 19 N HA 0.193 4.939 4.740 0.011 0.000 0.242 19 N C 0.842 176.221 175.510 -0.218 0.000 1.010 19 N CA -0.543 52.387 53.050 -0.200 0.000 0.939 19 N CB 1.446 39.842 38.487 -0.151 0.000 1.127 19 N HN 0.439 nan 8.380 nan 0.000 0.509 20 V N 3.557 123.370 119.914 -0.168 0.000 2.380 20 V HA -0.287 3.840 4.120 0.011 0.000 0.251 20 V C 1.302 177.365 176.094 -0.052 0.000 1.063 20 V CA 1.907 64.162 62.300 -0.075 0.000 1.055 20 V CB -0.596 31.268 31.823 0.070 0.000 0.657 20 V HN 0.738 nan 8.190 nan 0.000 0.455 21 D N 0.462 120.830 120.400 -0.053 0.000 2.127 21 D HA -0.250 4.396 4.640 0.011 0.000 0.190 21 D C 2.157 178.417 176.300 -0.067 0.000 1.000 21 D CA 2.016 55.989 54.000 -0.045 0.000 0.839 21 D CB -0.219 40.556 40.800 -0.041 0.000 0.955 21 D HN 0.791 nan 8.370 nan 0.000 0.446 22 E N 0.284 120.421 120.200 -0.105 0.000 2.190 22 E HA -0.007 4.350 4.350 0.011 0.000 0.191 22 E C 2.010 178.517 176.600 -0.154 0.000 0.978 22 E CA 0.343 56.668 56.400 -0.124 0.000 0.839 22 E CB -0.130 29.486 29.700 -0.139 0.000 0.787 22 E HN 0.084 nan 8.360 nan 0.000 0.473 23 V N 1.891 121.685 119.914 -0.200 0.000 2.515 23 V HA -0.155 3.972 4.120 0.011 0.000 0.250 23 V C 2.392 178.421 176.094 -0.109 0.000 1.058 23 V CA 1.986 64.167 62.300 -0.198 0.000 1.064 23 V CB -0.689 30.976 31.823 -0.263 0.000 0.675 23 V HN 0.524 nan 8.190 nan 0.000 0.461 24 G N 0.152 108.909 108.800 -0.072 0.000 2.414 24 G HA2 -0.145 3.821 3.960 0.011 0.000 0.215 24 G HA3 -0.145 3.821 3.960 0.011 0.000 0.215 24 G C 1.664 176.539 174.900 -0.043 0.000 1.188 24 G CA 0.844 45.922 45.100 -0.036 0.000 0.783 24 G HN 0.559 nan 8.290 nan 0.000 0.537 25 G N 0.191 108.963 108.800 -0.047 0.000 2.442 25 G HA2 -0.151 3.816 3.960 0.011 0.000 0.219 25 G HA3 -0.151 3.816 3.960 0.011 0.000 0.219 25 G C 1.679 176.549 174.900 -0.050 0.000 1.141 25 G CA 1.168 46.241 45.100 -0.044 0.000 0.763 25 G HN 0.369 nan 8.290 nan 0.000 0.554 26 E N 0.636 120.798 120.200 -0.063 0.000 2.028 26 E HA -0.011 4.346 4.350 0.011 0.000 0.190 26 E C 3.038 179.601 176.600 -0.061 0.000 0.984 26 E CA 0.952 57.314 56.400 -0.065 0.000 0.800 26 E CB -0.481 29.173 29.700 -0.077 0.000 0.758 26 E HN 0.291 nan 8.360 nan 0.000 0.448 27 A N 1.396 124.179 122.820 -0.062 0.000 1.865 27 A HA -0.203 4.124 4.320 0.011 0.000 0.217 27 A C 2.280 179.844 177.584 -0.033 0.000 1.191 27 A CA 1.565 53.572 52.037 -0.051 0.000 0.623 27 A CB -0.794 18.170 19.000 -0.059 0.000 0.826 27 A HN 0.254 nan 8.150 nan 0.000 0.444 28 L N 0.009 121.214 121.223 -0.030 0.000 1.994 28 L HA -0.028 4.318 4.340 0.011 0.000 0.208 28 L C 2.515 179.362 176.870 -0.039 0.000 1.071 28 L CA 2.450 57.275 54.840 -0.025 0.000 0.745 28 L CB -1.183 40.867 42.059 -0.015 0.000 0.892 28 L HN 0.332 nan 8.230 nan 0.000 0.431 29 G N -0.878 107.897 108.800 -0.041 0.000 2.469 29 G HA2 -0.306 3.661 3.960 0.011 0.000 0.219 29 G HA3 -0.306 3.661 3.960 0.011 0.000 0.219 29 G C 1.773 176.641 174.900 -0.055 0.000 1.150 29 G CA 1.000 46.075 45.100 -0.043 0.000 0.763 29 G HN 0.406 nan 8.290 nan 0.000 0.561 30 R N -0.638 119.826 120.500 -0.061 0.000 2.075 30 R HA 0.052 4.398 4.340 0.011 0.000 0.232 30 R C 2.518 178.775 176.300 -0.071 0.000 1.126 30 R CA 1.002 57.053 56.100 -0.081 0.000 0.963 30 R CB -0.536 29.710 30.300 -0.089 0.000 0.858 30 R HN 0.378 nan 8.270 nan 0.000 0.435 31 L N 0.888 122.100 121.223 -0.018 0.000 2.013 31 L HA -0.197 4.150 4.340 0.011 0.000 0.212 31 L C 1.811 178.674 176.870 -0.012 0.000 1.073 31 L CA 1.726 56.592 54.840 0.043 0.000 0.753 31 L CB -0.325 41.772 42.059 0.064 0.000 0.890 31 L HN 0.086 nan 8.230 nan 0.000 0.432 32 L N -1.491 119.711 121.223 -0.035 0.000 2.291 32 L HA -0.073 4.273 4.340 0.011 0.000 0.214 32 L C 2.228 179.055 176.870 -0.071 0.000 1.120 32 L CA 1.078 55.895 54.840 -0.037 0.000 0.799 32 L CB -0.646 41.397 42.059 -0.026 0.000 0.925 32 L HN 0.138 nan 8.230 nan 0.000 0.446 33 V N -2.239 117.614 119.914 -0.101 0.000 2.500 33 V HA -0.084 4.043 4.120 0.011 0.000 0.243 33 V C 2.214 178.188 176.094 -0.201 0.000 1.039 33 V CA 0.889 63.117 62.300 -0.120 0.000 1.053 33 V CB 0.045 31.804 31.823 -0.108 0.000 0.695 33 V HN 0.146 nan 8.190 nan 0.000 0.463 34 V N -1.390 118.337 119.914 -0.312 0.000 2.591 34 V HA -0.071 4.056 4.120 0.011 0.000 0.249 34 V C 0.652 176.266 176.094 -0.800 0.000 1.053 34 V CA 1.253 63.205 62.300 -0.580 0.000 1.068 34 V CB -0.510 30.860 31.823 -0.755 0.000 0.689 34 V HN 0.597 nan 8.190 nan 0.000 0.462 35 Y N -0.701 119.354 120.300 -0.408 0.000 2.748 35 Y HA 0.407 4.964 4.550 0.011 0.000 0.359 35 Y C -1.964 173.444 175.900 -0.819 0.000 1.030 35 Y CA -2.987 54.521 58.100 -0.987 0.000 1.169 35 Y CB 0.560 38.396 38.460 -1.040 0.000 1.127 35 Y HN 0.160 nan 8.280 nan 0.000 0.644 36 P HA -0.179 nan 4.420 nan 0.000 0.221 36 P C 1.176 178.516 177.300 0.067 0.000 1.145 36 P CA 1.604 64.677 63.100 -0.046 0.000 0.795 36 P CB -0.060 31.684 31.700 0.073 0.000 0.775 37 W N -0.208 121.148 121.300 0.093 0.000 2.465 37 W HA -0.076 4.590 4.660 0.010 0.000 0.268 37 W C 1.584 178.128 176.519 0.042 0.000 1.242 37 W CA 1.324 58.693 57.345 0.041 0.000 1.248 37 W CB -2.444 27.035 29.460 0.032 0.000 1.118 37 W HN -0.061 nan 8.180 nan 0.000 0.587 38 T N -1.561 112.966 114.554 -0.044 0.000 3.051 38 T HA -0.147 4.210 4.350 0.011 0.000 0.269 38 T C 1.512 176.362 174.700 0.250 0.000 1.127 38 T CA 1.338 63.535 62.100 0.161 0.000 1.107 38 T CB -0.492 68.439 68.868 0.104 0.000 0.898 38 T HN 0.467 nan 8.240 nan 0.000 0.517 39 Q N 0.985 120.867 119.800 0.137 0.000 2.364 39 Q HA -0.083 4.263 4.340 0.011 0.000 0.207 39 Q C 2.578 178.590 176.000 0.020 0.000 0.970 39 Q CA 1.014 56.909 55.803 0.153 0.000 0.888 39 Q CB -0.266 28.525 28.738 0.087 0.000 0.951 39 Q HN 0.768 nan 8.270 nan 0.000 0.469 40 R N 0.080 120.484 120.500 -0.160 0.000 2.159 40 R HA -0.149 4.197 4.340 0.011 0.000 0.237 40 R C 1.019 176.986 176.300 -0.556 0.000 1.131 40 R CA 1.490 57.359 56.100 -0.384 0.000 0.982 40 R CB -0.495 29.479 30.300 -0.543 0.000 0.868 40 R HN 0.196 nan 8.270 nan 0.000 0.453 41 F N -0.344 119.440 119.950 -0.276 0.000 2.797 41 F HA 0.230 4.762 4.527 0.009 0.000 0.302 41 F C 0.373 175.562 175.800 -1.018 0.000 1.130 41 F CA 0.043 57.640 58.000 -0.672 0.000 1.387 41 F CB 0.250 38.720 39.000 -0.883 0.000 1.107 41 F HN -0.112 nan 8.300 nan 0.000 0.577 42 F N -0.523 119.303 119.950 -0.208 0.000 2.790 42 F HA 0.277 4.810 4.527 0.010 0.000 0.371 42 F C 1.354 176.995 175.800 -0.264 0.000 1.293 42 F CA -0.778 56.906 58.000 -0.527 0.000 1.205 42 F CB -0.185 38.315 39.000 -0.833 0.000 1.047 42 F HN -0.200 nan 8.300 nan 0.000 0.510 43 E N 0.212 120.387 120.200 -0.041 0.000 2.160 43 E HA -0.171 4.186 4.350 0.011 0.000 0.195 43 E C 2.135 178.795 176.600 0.099 0.000 0.991 43 E CA 1.644 58.061 56.400 0.028 0.000 0.810 43 E CB -0.267 29.429 29.700 -0.007 0.000 0.742 43 E HN 0.417 nan 8.360 nan 0.000 0.466 44 S N -0.049 115.728 115.700 0.128 0.000 2.555 44 S HA -0.035 4.442 4.470 0.011 0.000 0.230 44 S C 1.596 176.422 174.600 0.375 0.000 0.978 44 S CA 0.188 58.513 58.200 0.208 0.000 0.934 44 S CB -0.290 63.023 63.200 0.188 0.000 0.766 44 S HN 0.027 nan 8.310 nan 0.000 0.533 45 F N 2.632 122.642 119.950 0.101 0.000 2.456 45 F HA 0.365 4.896 4.527 0.007 0.000 0.298 45 F C 1.994 177.826 175.800 0.052 0.000 1.104 45 F CA -0.203 57.846 58.000 0.082 0.000 1.435 45 F CB -0.801 38.260 39.000 0.100 0.000 1.078 45 F HN 0.494 nan 8.300 nan 0.000 0.546 46 G N -0.138 108.813 108.800 0.251 0.000 2.516 46 G HA2 -0.233 3.733 3.960 0.011 0.000 0.220 46 G HA3 -0.233 3.733 3.960 0.011 0.000 0.220 46 G C -0.882 174.090 174.900 0.120 0.000 1.165 46 G CA -0.317 44.866 45.100 0.139 0.000 1.013 46 G HN 0.132 nan 8.290 nan 0.000 0.590 47 D N 1.359 121.808 120.400 0.082 0.000 2.338 47 D HA 0.496 5.143 4.640 0.011 0.000 0.255 47 D C 1.190 177.530 176.300 0.067 0.000 1.237 47 D CA 0.137 54.174 54.000 0.061 0.000 0.883 47 D CB 0.148 40.971 40.800 0.038 0.000 1.087 47 D HN 0.449 nan 8.370 nan 0.000 0.485 48 L N 2.946 124.209 121.223 0.067 0.000 3.168 48 L HA 0.102 4.449 4.340 0.011 0.000 0.277 48 L C 1.877 178.769 176.870 0.037 0.000 1.245 48 L CA -0.188 54.688 54.840 0.061 0.000 1.035 48 L CB 0.168 42.279 42.059 0.086 0.000 1.399 48 L HN 0.343 nan 8.230 nan 0.000 0.580 49 S N -1.854 113.864 115.700 0.031 0.000 2.368 49 S HA -0.070 4.406 4.470 0.011 0.000 0.224 49 S C 1.077 175.684 174.600 0.012 0.000 1.029 49 S CA 0.953 59.166 58.200 0.022 0.000 0.988 49 S CB -0.066 63.146 63.200 0.020 0.000 0.838 49 S HN 0.352 nan 8.310 nan 0.000 0.462 50 T N 1.008 115.567 114.554 0.007 0.000 2.887 50 T HA 0.530 4.886 4.350 0.011 0.000 0.288 50 T C -2.440 172.254 174.700 -0.009 0.000 1.021 50 T CA -2.026 60.073 62.100 -0.002 0.000 1.000 50 T CB 1.450 70.316 68.868 -0.002 0.000 1.034 50 T HN -0.155 nan 8.240 nan 0.000 0.467 51 P HA -0.116 nan 4.420 nan 0.000 0.218 51 P C 0.628 177.913 177.300 -0.025 0.000 1.154 51 P CA 1.416 64.499 63.100 -0.029 0.000 0.872 51 P CB 0.124 31.801 31.700 -0.037 0.000 0.790 52 D N -1.267 119.121 120.400 -0.020 0.000 2.144 52 D HA -0.113 4.534 4.640 0.011 0.000 0.199 52 D C 2.040 178.332 176.300 -0.013 0.000 0.984 52 D CA 1.453 55.443 54.000 -0.017 0.000 0.834 52 D CB -0.740 40.051 40.800 -0.015 0.000 0.955 52 D HN 0.053 nan 8.370 nan 0.000 0.465 53 A N 0.249 123.066 122.820 -0.006 0.000 1.865 53 A HA -0.170 4.156 4.320 0.011 0.000 0.217 53 A C 2.416 180.002 177.584 0.003 0.000 1.191 53 A CA 1.417 53.454 52.037 0.001 0.000 0.623 53 A CB -0.971 18.035 19.000 0.010 0.000 0.826 53 A HN 0.130 nan 8.150 nan 0.000 0.444 54 V N 0.245 120.162 119.914 0.004 0.000 2.255 54 V HA -0.341 3.786 4.120 0.011 0.000 0.247 54 V C 2.751 178.840 176.094 -0.009 0.000 1.051 54 V CA 2.238 64.542 62.300 0.007 0.000 1.018 54 V CB -0.775 31.047 31.823 -0.001 0.000 0.641 54 V HN 0.523 nan 8.190 nan 0.000 0.445 55 M N 0.621 120.209 119.600 -0.021 0.000 2.080 55 M HA -0.101 4.386 4.480 0.011 0.000 0.260 55 M C 2.222 178.505 176.300 -0.029 0.000 1.068 55 M CA 2.223 57.505 55.300 -0.029 0.000 1.109 55 M CB -1.899 30.681 32.600 -0.034 0.000 1.342 55 M HN 0.454 nan 8.290 nan 0.000 0.405 56 G N 0.178 108.964 108.800 -0.024 0.000 2.920 56 G HA2 -0.109 3.858 3.960 0.011 0.000 0.208 56 G HA3 -0.109 3.858 3.960 0.011 0.000 0.208 56 G C 0.655 175.536 174.900 -0.031 0.000 1.159 56 G CA -0.162 44.923 45.100 -0.026 0.000 0.784 56 G HN 0.405 nan 8.290 nan 0.000 0.535 57 N N 1.254 119.936 118.700 -0.030 0.000 2.452 57 N HA 0.111 4.857 4.740 0.011 0.000 0.266 57 N C -1.228 174.233 175.510 -0.082 0.000 1.175 57 N CA -1.828 51.195 53.050 -0.044 0.000 0.945 57 N CB 2.105 40.582 38.487 -0.017 0.000 1.063 57 N HN -0.056 nan 8.380 nan 0.000 0.472 58 P HA -0.046 nan 4.420 nan 0.000 0.219 58 P C 0.684 177.872 177.300 -0.187 0.000 1.150 58 P CA 1.196 64.230 63.100 -0.111 0.000 0.814 58 P CB 0.525 32.174 31.700 -0.085 0.000 0.787 59 K N -0.340 119.871 120.400 -0.315 0.000 2.097 59 K HA -0.033 4.293 4.320 0.011 0.000 0.205 59 K C 2.051 178.238 176.600 -0.689 0.000 1.050 59 K CA 0.785 56.688 56.287 -0.639 0.000 0.938 59 K CB -1.110 30.723 32.500 -1.112 0.000 0.718 59 K HN -0.087 nan 8.250 nan 0.000 0.442 60 V N 1.018 120.683 119.914 -0.415 0.000 2.295 60 V HA -0.283 3.843 4.120 0.011 0.000 0.246 60 V C 2.122 178.196 176.094 -0.035 0.000 1.049 60 V CA 1.698 63.948 62.300 -0.083 0.000 1.024 60 V CB -0.342 31.480 31.823 -0.003 0.000 0.648 60 V HN 0.209 nan 8.190 nan 0.000 0.447 61 K N 0.498 120.854 120.400 -0.072 0.000 1.991 61 K HA -0.113 4.213 4.320 0.011 0.000 0.212 61 K C 2.210 178.791 176.600 -0.031 0.000 1.049 61 K CA 1.784 58.041 56.287 -0.049 0.000 0.932 61 K CB -0.926 31.539 32.500 -0.059 0.000 0.717 61 K HN 0.425 nan 8.250 nan 0.000 0.441 62 A N -0.243 122.550 122.820 -0.046 0.000 1.908 62 A HA -0.238 4.088 4.320 0.011 0.000 0.218 62 A C 2.108 179.731 177.584 0.065 0.000 1.181 62 A CA 2.162 54.197 52.037 -0.002 0.000 0.627 62 A CB -0.931 18.055 19.000 -0.023 0.000 0.818 62 A HN 0.514 nan 8.150 nan 0.000 0.445 63 H N -0.431 118.640 119.070 0.001 0.000 2.321 63 H HA -0.022 4.541 4.556 0.012 0.000 0.300 63 H C 2.258 177.653 175.328 0.112 0.000 1.087 63 H CA 1.839 57.961 56.048 0.123 0.000 1.319 63 H CB -0.675 29.270 29.762 0.304 0.000 1.379 63 H HN 0.349 nan 8.280 nan 0.000 0.501 64 G N 0.456 109.258 108.800 0.004 0.000 2.440 64 G HA2 -0.340 3.627 3.960 0.011 0.000 0.218 64 G HA3 -0.340 3.627 3.960 0.011 0.000 0.218 64 G C 1.726 176.603 174.900 -0.039 0.000 1.154 64 G CA 0.908 45.984 45.100 -0.041 0.000 0.767 64 G HN 0.440 nan 8.290 nan 0.000 0.552 65 K N 0.590 120.981 120.400 -0.015 0.000 2.063 65 K HA -0.120 4.207 4.320 0.011 0.000 0.208 65 K C 2.485 179.101 176.600 0.028 0.000 1.048 65 K CA 1.441 57.734 56.287 0.010 0.000 0.928 65 K CB -0.186 32.321 32.500 0.012 0.000 0.713 65 K HN 0.246 nan 8.250 nan 0.000 0.442 66 K N -0.350 120.049 120.400 -0.002 0.000 2.057 66 K HA -0.086 4.240 4.320 0.011 0.000 0.207 66 K C 2.162 178.775 176.600 0.023 0.000 1.049 66 K CA 1.866 58.164 56.287 0.020 0.000 0.931 66 K CB -0.149 32.370 32.500 0.032 0.000 0.714 66 K HN 0.190 nan 8.250 nan 0.000 0.440 67 T N 1.848 116.363 114.554 -0.066 0.000 2.708 67 T HA -0.120 4.237 4.350 0.011 0.000 0.266 67 T C 1.835 176.611 174.700 0.127 0.000 1.037 67 T CA 1.000 63.099 62.100 -0.001 0.000 1.146 67 T CB -0.176 68.639 68.868 -0.088 0.000 0.865 67 T HN 0.017 nan 8.240 nan 0.000 0.435 68 L N 0.968 122.265 121.223 0.123 0.000 2.093 68 L HA 0.152 4.498 4.340 0.011 0.000 0.208 68 L C 2.683 179.770 176.870 0.362 0.000 1.085 68 L CA 1.429 56.419 54.840 0.251 0.000 0.755 68 L CB -1.020 41.157 42.059 0.197 0.000 0.904 68 L HN 0.345 nan 8.230 nan 0.000 0.435 69 G N -1.183 107.765 108.800 0.247 0.000 2.440 69 G HA2 -0.305 3.661 3.960 0.011 0.000 0.218 69 G HA3 -0.305 3.661 3.960 0.011 0.000 0.218 69 G C 1.647 176.687 174.900 0.232 0.000 1.154 69 G CA 0.834 46.074 45.100 0.232 0.000 0.767 69 G HN 0.530 nan 8.290 nan 0.000 0.552 70 A N 0.267 123.221 122.820 0.224 0.000 1.898 70 A HA 0.102 4.429 4.320 0.011 0.000 0.216 70 A C 2.170 179.938 177.584 0.307 0.000 1.181 70 A CA 1.482 53.660 52.037 0.236 0.000 0.620 70 A CB -0.570 18.583 19.000 0.256 0.000 0.819 70 A HN 0.390 nan 8.150 nan 0.000 0.442 71 F N 1.644 121.698 119.950 0.173 0.000 2.120 71 F HA -0.232 4.301 4.527 0.010 0.000 0.300 71 F C 2.539 178.353 175.800 0.023 0.000 1.095 71 F CA 2.025 60.080 58.000 0.091 0.000 1.249 71 F CB -0.193 38.807 39.000 0.001 0.000 0.995 71 F HN 0.221 nan 8.300 nan 0.000 0.480 72 S N 0.151 115.989 115.700 0.229 0.000 2.368 72 S HA -0.203 4.273 4.470 0.011 0.000 0.225 72 S C 1.487 176.084 174.600 -0.005 0.000 1.030 72 S CA 1.380 59.658 58.200 0.130 0.000 0.999 72 S CB -0.525 62.943 63.200 0.446 0.000 0.844 72 S HN 0.460 nan 8.310 nan 0.000 0.459 73 D N 1.458 121.890 120.400 0.053 0.000 2.221 73 D HA -0.050 4.597 4.640 0.011 0.000 0.204 73 D C 2.042 178.339 176.300 -0.004 0.000 0.982 73 D CA 1.141 55.159 54.000 0.030 0.000 0.857 73 D CB -0.816 39.993 40.800 0.015 0.000 0.934 73 D HN 0.497 nan 8.370 nan 0.000 0.475 74 G N 0.593 109.337 108.800 -0.092 0.000 2.422 74 G HA2 -0.157 3.810 3.960 0.011 0.000 0.218 74 G HA3 -0.157 3.810 3.960 0.011 0.000 0.218 74 G C 1.732 176.521 174.900 -0.185 0.000 1.140 74 G CA 0.037 45.073 45.100 -0.108 0.000 0.775 74 G HN 0.251 nan 8.290 nan 0.000 0.545 75 L N 0.582 121.616 121.223 -0.316 0.000 2.083 75 L HA -0.076 4.270 4.340 0.011 0.000 0.209 75 L C 3.305 180.031 176.870 -0.239 0.000 1.083 75 L CA 1.010 55.655 54.840 -0.326 0.000 0.752 75 L CB -0.331 41.469 42.059 -0.431 0.000 0.899 75 L HN 0.327 nan 8.230 nan 0.000 0.433 76 A N -0.985 121.690 122.820 -0.242 0.000 2.121 76 A HA -0.164 4.163 4.320 0.011 0.000 0.218 76 A C 0.691 177.838 177.584 -0.727 0.000 1.154 76 A CA 1.174 52.962 52.037 -0.414 0.000 0.679 76 A CB -0.628 18.138 19.000 -0.390 0.000 0.795 76 A HN 0.609 nan 8.150 nan 0.000 0.458 77 H N -2.160 116.826 119.070 -0.141 0.000 2.790 77 H HA 0.305 4.868 4.556 0.011 0.000 0.232 77 H C 0.528 175.780 175.328 -0.126 0.000 1.313 77 H CA -0.653 55.316 56.048 -0.132 0.000 1.011 77 H CB 0.150 29.818 29.762 -0.158 0.000 2.105 77 H HN 0.164 nan 8.280 nan 0.000 0.580 78 L N 0.550 121.724 121.223 -0.083 0.000 2.349 78 L HA -0.137 4.210 4.340 0.011 0.000 0.220 78 L C 1.215 178.053 176.870 -0.054 0.000 1.130 78 L CA 1.586 56.373 54.840 -0.089 0.000 0.791 78 L CB -0.185 41.796 42.059 -0.131 0.000 0.918 78 L HN 0.410 nan 8.230 nan 0.000 0.444 79 D N -1.581 118.798 120.400 -0.034 0.000 2.305 79 D HA -0.025 4.621 4.640 0.011 0.000 0.206 79 D C 0.513 176.805 176.300 -0.014 0.000 0.974 79 D CA 0.454 54.443 54.000 -0.019 0.000 0.871 79 D CB 0.184 40.975 40.800 -0.015 0.000 0.947 79 D HN 0.121 nan 8.370 nan 0.000 0.516 80 N N 0.039 118.733 118.700 -0.010 0.000 2.726 80 N HA 0.138 4.885 4.740 0.011 0.000 0.253 80 N C 0.349 175.835 175.510 -0.040 0.000 1.530 80 N CA -0.054 52.978 53.050 -0.030 0.000 0.772 80 N CB 0.166 38.633 38.487 -0.033 0.000 1.220 80 N HN -0.033 nan 8.380 nan 0.000 0.508 81 L N 0.518 121.731 121.223 -0.016 0.000 2.056 81 L HA -0.060 4.287 4.340 0.011 0.000 0.207 81 L C 2.131 179.041 176.870 0.067 0.000 1.078 81 L CA 0.767 55.640 54.840 0.055 0.000 0.749 81 L CB -0.181 41.923 42.059 0.075 0.000 0.901 81 L HN 0.240 nan 8.230 nan 0.000 0.433 82 K N 0.557 120.941 120.400 -0.026 0.000 2.000 82 K HA -0.183 4.144 4.320 0.011 0.000 0.218 82 K C 2.095 178.669 176.600 -0.043 0.000 1.053 82 K CA 1.868 58.104 56.287 -0.084 0.000 0.946 82 K CB -1.244 31.116 32.500 -0.234 0.000 0.723 82 K HN 0.397 nan 8.250 nan 0.000 0.446 83 G N 0.457 109.214 108.800 -0.072 0.000 2.422 83 G HA2 -0.236 3.731 3.960 0.011 0.000 0.218 83 G HA3 -0.236 3.731 3.960 0.011 0.000 0.218 83 G C 1.583 176.399 174.900 -0.139 0.000 1.146 83 G CA 1.503 46.555 45.100 -0.081 0.000 0.769 83 G HN 0.309 nan 8.290 nan 0.000 0.547 84 T N 0.674 115.095 114.554 -0.222 0.000 2.821 84 T HA -0.037 4.319 4.350 0.011 0.000 0.267 84 T C 1.697 176.075 174.700 -0.536 0.000 1.046 84 T CA 0.889 62.725 62.100 -0.440 0.000 1.139 84 T CB -0.239 68.264 68.868 -0.607 0.000 0.871 84 T HN 0.261 nan 8.240 nan 0.000 0.454 85 F N 0.645 120.542 119.950 -0.089 0.000 2.695 85 F HA 0.513 5.045 4.527 0.010 0.000 0.303 85 F C 2.155 177.945 175.800 -0.017 0.000 1.091 85 F CA -0.603 57.355 58.000 -0.070 0.000 1.300 85 F CB -0.573 38.360 39.000 -0.111 0.000 1.071 85 F HN 0.066 nan 8.300 nan 0.000 0.578 86 A N 0.197 123.075 122.820 0.096 0.000 1.903 86 A HA -0.263 4.064 4.320 0.011 0.000 0.219 86 A C 2.310 179.952 177.584 0.096 0.000 1.191 86 A CA 2.755 54.857 52.037 0.109 0.000 0.638 86 A CB -1.253 17.784 19.000 0.061 0.000 0.823 86 A HN 0.329 nan 8.150 nan 0.000 0.451 87 T N 0.368 114.957 114.554 0.059 0.000 2.643 87 T HA -0.078 4.279 4.350 0.011 0.000 0.264 87 T C 1.845 176.608 174.700 0.105 0.000 1.045 87 T CA 1.462 63.596 62.100 0.056 0.000 1.155 87 T CB -0.435 68.446 68.868 0.021 0.000 0.863 87 T HN 0.377 nan 8.240 nan 0.000 0.420 88 L N 0.962 122.281 121.223 0.159 0.000 2.079 88 L HA -0.137 4.209 4.340 0.011 0.000 0.210 88 L C 2.898 179.971 176.870 0.338 0.000 1.081 88 L CA 1.060 56.064 54.840 0.274 0.000 0.752 88 L CB -0.717 41.536 42.059 0.323 0.000 0.896 88 L HN 0.301 nan 8.230 nan 0.000 0.433 89 S N -0.134 115.712 115.700 0.244 0.000 2.353 89 S HA -0.238 4.238 4.470 0.011 0.000 0.222 89 S C 1.865 176.574 174.600 0.181 0.000 1.035 89 S CA 1.682 60.036 58.200 0.258 0.000 1.025 89 S CB -0.110 63.239 63.200 0.247 0.000 0.902 89 S HN 0.437 nan 8.310 nan 0.000 0.440 90 E N 0.192 120.454 120.200 0.103 0.000 2.085 90 E HA -0.174 4.182 4.350 0.011 0.000 0.194 90 E C 2.140 178.728 176.600 -0.020 0.000 0.994 90 E CA 1.381 57.792 56.400 0.019 0.000 0.801 90 E CB -0.331 29.381 29.700 0.020 0.000 0.743 90 E HN 0.467 nan 8.360 nan 0.000 0.453 91 L N 0.707 121.944 121.223 0.024 0.000 2.012 91 L HA -0.216 4.131 4.340 0.011 0.000 0.210 91 L C 2.000 178.791 176.870 -0.132 0.000 1.073 91 L CA 2.048 56.856 54.840 -0.052 0.000 0.748 91 L CB -0.469 41.569 42.059 -0.035 0.000 0.891 91 L HN 0.093 nan 8.230 nan 0.000 0.431 92 H N -1.943 117.136 119.070 0.015 0.000 2.421 92 H HA -0.167 4.398 4.556 0.014 0.000 0.298 92 H C 2.328 177.612 175.328 -0.074 0.000 1.087 92 H CA 1.702 57.796 56.048 0.077 0.000 1.330 92 H CB -0.520 29.461 29.762 0.365 0.000 1.388 92 H HN 0.572 nan 8.280 nan 0.000 0.526 93 C N 0.301 119.429 119.300 -0.287 0.000 2.631 93 C HA -0.074 4.393 4.460 0.011 0.000 0.283 93 C C 2.233 176.973 174.990 -0.417 0.000 1.295 93 C CA 0.845 59.453 59.018 -0.684 0.000 1.697 93 C CB -0.431 26.613 27.740 -1.159 0.000 2.128 93 C HN 0.546 nan 8.230 nan 0.000 0.503 94 D N 0.252 120.472 120.400 -0.300 0.000 2.117 94 D HA -0.123 4.524 4.640 0.011 0.000 0.198 94 D C 2.083 178.185 176.300 -0.330 0.000 0.982 94 D CA 1.421 55.301 54.000 -0.200 0.000 0.828 94 D CB -0.452 40.318 40.800 -0.050 0.000 0.967 94 D HN 0.670 nan 8.370 nan 0.000 0.464 95 K N -0.167 120.021 120.400 -0.354 0.000 2.335 95 K HA 0.135 4.461 4.320 0.011 0.000 0.195 95 K C 1.855 178.180 176.600 -0.458 0.000 1.058 95 K CA 0.076 56.168 56.287 -0.324 0.000 0.988 95 K CB 0.452 32.857 32.500 -0.158 0.000 0.880 95 K HN 0.041 nan 8.250 nan 0.000 0.513 96 L N -0.393 120.546 121.223 -0.472 0.000 2.425 96 L HA 0.141 4.488 4.340 0.011 0.000 0.215 96 L C -0.008 176.748 176.870 -0.190 0.000 1.065 96 L CA -0.044 54.625 54.840 -0.284 0.000 0.842 96 L CB -0.029 41.880 42.059 -0.249 0.000 1.033 96 L HN 0.283 nan 8.230 nan 0.000 0.474 97 H N -1.047 118.038 119.070 0.025 0.000 2.903 97 H HA -0.091 4.470 4.556 0.009 0.000 0.285 97 H C -0.267 175.160 175.328 0.165 0.000 1.231 97 H CA 0.178 56.279 56.048 0.089 0.000 1.135 97 H CB -2.195 27.622 29.762 0.092 0.000 1.328 97 H HN 0.065 nan 8.280 nan 0.000 0.388 98 V N 1.748 121.718 119.914 0.092 0.000 2.387 98 V HA 0.021 4.148 4.120 0.011 0.000 0.260 98 V C 1.112 177.176 176.094 -0.050 0.000 1.054 98 V CA -0.394 61.788 62.300 -0.195 0.000 0.967 98 V CB 1.307 32.921 31.823 -0.349 0.000 1.036 98 V HN 0.250 nan 8.190 nan 0.000 0.481 99 D N 8.884 129.280 120.400 -0.007 0.000 2.531 99 D HA 0.016 4.663 4.640 0.011 0.000 0.239 99 D C -1.060 174.958 176.300 -0.471 0.000 1.144 99 D CA -1.577 52.365 54.000 -0.096 0.000 0.869 99 D CB 1.599 42.417 40.800 0.030 0.000 1.160 99 D HN 0.270 nan 8.370 nan 0.000 0.484 100 P HA -0.157 nan 4.420 nan 0.000 0.223 100 P C 0.969 177.872 177.300 -0.662 0.000 1.144 100 P CA 0.671 63.193 63.100 -0.963 0.000 0.783 100 P CB 0.373 31.646 31.700 -0.711 0.000 0.771 101 E N 0.843 120.814 120.200 -0.381 0.000 2.204 101 E HA -0.170 4.187 4.350 0.011 0.000 0.195 101 E C 1.831 178.311 176.600 -0.199 0.000 0.990 101 E CA 1.166 57.448 56.400 -0.197 0.000 0.821 101 E CB -0.974 28.671 29.700 -0.093 0.000 0.750 101 E HN 0.151 nan 8.360 nan 0.000 0.477 102 N N -0.392 118.119 118.700 -0.316 0.000 2.289 102 N HA -0.138 4.609 4.740 0.011 0.000 0.184 102 N C 1.311 176.742 175.510 -0.132 0.000 1.016 102 N CA 1.019 53.936 53.050 -0.222 0.000 0.872 102 N CB -0.234 38.099 38.487 -0.257 0.000 0.973 102 N HN 0.235 nan 8.380 nan 0.000 0.433 103 F N 1.630 121.529 119.950 -0.085 0.000 2.134 103 F HA -0.052 4.481 4.527 0.009 0.000 0.299 103 F C 2.307 178.065 175.800 -0.070 0.000 1.097 103 F CA 0.735 58.678 58.000 -0.096 0.000 1.264 103 F CB -0.672 38.245 39.000 -0.137 0.000 1.001 103 F HN -0.118 nan 8.300 nan 0.000 0.479 104 R N 0.580 121.130 120.500 0.084 0.000 2.073 104 R HA -0.081 4.265 4.340 0.011 0.000 0.234 104 R C 2.363 178.660 176.300 -0.005 0.000 1.134 104 R CA 1.028 57.148 56.100 0.033 0.000 0.952 104 R CB -1.345 28.954 30.300 -0.002 0.000 0.850 104 R HN 0.284 nan 8.270 nan 0.000 0.433 105 L N -0.016 121.164 121.223 -0.072 0.000 2.042 105 L HA -0.170 4.176 4.340 0.011 0.000 0.210 105 L C 2.207 179.061 176.870 -0.027 0.000 1.076 105 L CA 0.920 55.664 54.840 -0.159 0.000 0.749 105 L CB -0.619 41.202 42.059 -0.396 0.000 0.893 105 L HN 0.149 nan 8.230 nan 0.000 0.432 106 L N 0.436 121.670 121.223 0.018 0.000 2.046 106 L HA -0.083 4.264 4.340 0.011 0.000 0.208 106 L C 2.386 179.271 176.870 0.024 0.000 1.077 106 L CA 2.105 56.971 54.840 0.043 0.000 0.747 106 L CB -1.109 40.993 42.059 0.071 0.000 0.896 106 L HN 0.143 nan 8.230 nan 0.000 0.432 107 G N -0.738 108.085 108.800 0.039 0.000 2.446 107 G HA2 -0.347 3.620 3.960 0.011 0.000 0.217 107 G HA3 -0.347 3.620 3.960 0.011 0.000 0.217 107 G C 1.453 176.389 174.900 0.060 0.000 1.168 107 G CA 0.971 46.100 45.100 0.049 0.000 0.771 107 G HN 0.453 nan 8.290 nan 0.000 0.551 108 N N 0.266 119.005 118.700 0.065 0.000 2.084 108 N HA -0.093 4.653 4.740 0.011 0.000 0.190 108 N C 2.367 177.926 175.510 0.082 0.000 1.030 108 N CA 1.181 54.283 53.050 0.085 0.000 0.849 108 N CB -0.744 37.796 38.487 0.088 0.000 1.012 108 N HN 0.176 nan 8.380 nan 0.000 0.423 109 V N 1.342 121.307 119.914 0.084 0.000 2.332 109 V HA -0.191 3.936 4.120 0.011 0.000 0.248 109 V C 2.353 178.445 176.094 -0.003 0.000 1.055 109 V CA 1.156 63.488 62.300 0.054 0.000 1.038 109 V CB -0.589 31.277 31.823 0.072 0.000 0.651 109 V HN 0.225 nan 8.190 nan 0.000 0.450 110 L N -0.045 121.166 121.223 -0.020 0.000 2.042 110 L HA -0.132 4.214 4.340 0.011 0.000 0.210 110 L C 2.350 179.180 176.870 -0.067 0.000 1.076 110 L CA 1.858 56.659 54.840 -0.065 0.000 0.749 110 L CB -0.497 41.486 42.059 -0.127 0.000 0.893 110 L HN 0.129 nan 8.230 nan 0.000 0.432 111 V N -1.170 118.744 119.914 -0.001 0.000 2.287 111 V HA -0.374 3.752 4.120 0.011 0.000 0.248 111 V C 2.656 178.696 176.094 -0.090 0.000 1.053 111 V CA 1.939 64.260 62.300 0.034 0.000 1.027 111 V CB -0.907 31.039 31.823 0.205 0.000 0.646 111 V HN 0.656 nan 8.190 nan 0.000 0.447 112 C N -0.554 118.728 119.300 -0.030 0.000 2.413 112 C HA -0.142 4.324 4.460 0.011 0.000 0.276 112 C C 2.767 177.699 174.990 -0.096 0.000 1.236 112 C CA 1.181 60.172 59.018 -0.045 0.000 1.735 112 C CB -0.889 26.837 27.740 -0.024 0.000 2.031 112 C HN 0.457 nan 8.230 nan 0.000 0.474 113 V N 0.790 120.643 119.914 -0.102 0.000 2.427 113 V HA -0.203 3.924 4.120 0.011 0.000 0.248 113 V C 2.289 178.302 176.094 -0.135 0.000 1.051 113 V CA 1.747 63.998 62.300 -0.082 0.000 1.048 113 V CB -0.608 31.165 31.823 -0.084 0.000 0.666 113 V HN 0.556 nan 8.190 nan 0.000 0.456 114 L N 0.063 121.115 121.223 -0.284 0.000 2.046 114 L HA -0.154 4.192 4.340 0.011 0.000 0.208 114 L C 2.771 179.290 176.870 -0.584 0.000 1.077 114 L CA 1.564 56.164 54.840 -0.401 0.000 0.747 114 L CB -0.864 40.808 42.059 -0.644 0.000 0.896 114 L HN 0.361 nan 8.230 nan 0.000 0.432 115 A N -0.885 121.445 122.820 -0.817 0.000 1.883 115 A HA -0.292 4.035 4.320 0.011 0.000 0.217 115 A C 2.289 179.822 177.584 -0.083 0.000 1.186 115 A CA 1.832 53.631 52.037 -0.396 0.000 0.624 115 A CB -1.027 17.914 19.000 -0.098 0.000 0.822 115 A HN 0.513 nan 8.150 nan 0.000 0.444 116 H N -2.061 116.914 119.070 -0.158 0.000 2.353 116 H HA -0.208 4.354 4.556 0.011 0.000 0.300 116 H C 2.190 177.425 175.328 -0.154 0.000 1.090 116 H CA 2.172 58.150 56.048 -0.116 0.000 1.327 116 H CB -0.094 29.607 29.762 -0.102 0.000 1.383 116 H HN 0.712 nan 8.280 nan 0.000 0.508 117 H N -0.453 118.407 119.070 -0.349 0.000 2.326 117 H HA -0.096 4.467 4.556 0.012 0.000 0.301 117 H C 1.640 176.553 175.328 -0.692 0.000 1.081 117 H CA 2.159 57.853 56.048 -0.591 0.000 1.334 117 H CB -0.269 29.055 29.762 -0.730 0.000 1.385 117 H HN 0.220 nan 8.280 nan 0.000 0.504 118 F N -0.311 119.507 119.950 -0.219 0.000 2.619 118 F HA 0.206 4.739 4.527 0.011 0.000 0.293 118 F C 2.143 177.888 175.800 -0.091 0.000 1.119 118 F CA 0.702 58.608 58.000 -0.156 0.000 1.445 118 F CB -0.294 38.704 39.000 -0.003 0.000 1.119 118 F HN 0.467 nan 8.300 nan 0.000 0.573 119 G N 1.790 110.614 108.800 0.040 0.000 2.629 119 G HA2 -0.459 3.508 3.960 0.011 0.000 0.313 119 G HA3 -0.459 3.508 3.960 0.011 0.000 0.313 119 G C 1.380 176.371 174.900 0.151 0.000 1.217 119 G CA 0.815 45.952 45.100 0.062 0.000 0.994 119 G HN 0.442 nan 8.290 nan 0.000 0.549 120 K N 1.438 121.899 120.400 0.102 0.000 2.504 120 K HA 0.121 4.448 4.320 0.011 0.000 0.195 120 K C 1.987 178.658 176.600 0.119 0.000 1.036 120 K CA 1.694 58.042 56.287 0.102 0.000 0.984 120 K CB 0.099 32.635 32.500 0.060 0.000 0.788 120 K HN 0.647 nan 8.250 nan 0.000 0.488 121 E N 0.679 120.973 120.200 0.156 0.000 2.204 121 E HA -0.122 4.234 4.350 0.011 0.000 0.194 121 E C -0.328 176.379 176.600 0.179 0.000 0.989 121 E CA 0.286 56.776 56.400 0.150 0.000 0.824 121 E CB 0.044 29.850 29.700 0.177 0.000 0.756 121 E HN 0.340 nan 8.360 nan 0.000 0.477 122 F N 2.736 122.732 119.950 0.077 0.000 2.626 122 F HA 0.106 4.640 4.527 0.011 0.000 0.353 122 F C 0.135 175.971 175.800 0.060 0.000 1.230 122 F CA -0.282 57.758 58.000 0.067 0.000 1.298 122 F CB -0.251 38.813 39.000 0.108 0.000 1.670 122 F HN -0.163 nan 8.300 nan 0.000 0.633 123 T N 1.685 116.194 114.554 -0.076 0.000 2.816 123 T HA 0.274 4.631 4.350 0.011 0.000 0.282 123 T C -1.581 173.019 174.700 -0.168 0.000 0.993 123 T CA -1.619 60.438 62.100 -0.073 0.000 0.994 123 T CB 1.193 70.037 68.868 -0.041 0.000 1.025 123 T HN 0.134 nan 8.240 nan 0.000 0.529 124 P HA -0.083 nan 4.420 nan 0.000 0.217 124 P C -1.445 175.789 177.300 -0.110 0.000 1.162 124 P CA 1.629 64.681 63.100 -0.080 0.000 0.901 124 P CB -1.235 30.447 31.700 -0.029 0.000 0.793 125 P HA -0.064 nan 4.420 nan 0.000 0.221 125 P C 1.440 178.672 177.300 -0.112 0.000 1.150 125 P CA 0.933 63.984 63.100 -0.081 0.000 0.800 125 P CB -0.420 31.247 31.700 -0.056 0.000 0.787 126 V N -0.024 119.784 119.914 -0.176 0.000 2.453 126 V HA -0.229 3.897 4.120 0.011 0.000 0.247 126 V C 2.753 178.678 176.094 -0.282 0.000 1.048 126 V CA 1.682 63.860 62.300 -0.204 0.000 1.049 126 V CB -1.245 30.433 31.823 -0.242 0.000 0.672 126 V HN 0.164 nan 8.190 nan 0.000 0.457 127 Q N 0.517 120.013 119.800 -0.507 0.000 2.002 127 Q HA -0.246 4.101 4.340 0.011 0.000 0.204 127 Q C 2.313 178.294 176.000 -0.033 0.000 0.988 127 Q CA 2.325 57.894 55.803 -0.390 0.000 0.843 127 Q CB -0.370 28.236 28.738 -0.220 0.000 0.908 127 Q HN 0.577 nan 8.270 nan 0.000 0.420 128 A N 0.841 123.632 122.820 -0.049 0.000 1.917 128 A HA -0.217 4.109 4.320 0.011 0.000 0.219 128 A C 2.292 179.875 177.584 -0.003 0.000 1.182 128 A CA 2.088 54.120 52.037 -0.008 0.000 0.633 128 A CB -1.135 17.849 19.000 -0.027 0.000 0.819 128 A HN 0.618 nan 8.150 nan 0.000 0.448 129 A N -1.690 121.112 122.820 -0.029 0.000 1.877 129 A HA -0.092 4.234 4.320 0.011 0.000 0.216 129 A C 2.104 179.648 177.584 -0.066 0.000 1.186 129 A CA 1.583 53.573 52.037 -0.078 0.000 0.620 129 A CB -0.832 18.094 19.000 -0.123 0.000 0.822 129 A HN 0.578 nan 8.150 nan 0.000 0.443 130 Y N 0.264 120.576 120.300 0.020 0.000 2.352 130 Y HA -0.173 4.383 4.550 0.011 0.000 0.292 130 Y C 2.801 178.766 175.900 0.108 0.000 1.136 130 Y CA 1.580 59.746 58.100 0.109 0.000 1.227 130 Y CB 0.028 38.629 38.460 0.234 0.000 0.991 130 Y HN 0.338 nan 8.280 nan 0.000 0.545 131 Q N 0.404 120.331 119.800 0.212 0.000 2.119 131 Q HA -0.177 4.170 4.340 0.011 0.000 0.201 131 Q C 1.965 178.019 176.000 0.089 0.000 0.972 131 Q CA 1.342 57.232 55.803 0.146 0.000 0.847 131 Q CB -0.216 28.587 28.738 0.108 0.000 0.903 131 Q HN 0.522 nan 8.270 nan 0.000 0.433 132 K N 0.024 120.449 120.400 0.042 0.000 2.057 132 K HA -0.064 4.263 4.320 0.011 0.000 0.206 132 K C 2.246 178.844 176.600 -0.004 0.000 1.050 132 K CA 1.093 57.383 56.287 0.004 0.000 0.935 132 K CB -0.067 32.411 32.500 -0.037 0.000 0.715 132 K HN -0.020 nan 8.250 nan 0.000 0.439 133 V N 1.736 121.644 119.914 -0.011 0.000 2.237 133 V HA -0.251 3.876 4.120 0.011 0.000 0.245 133 V C 2.498 178.626 176.094 0.057 0.000 1.046 133 V CA 2.046 64.332 62.300 -0.024 0.000 1.007 133 V CB -0.713 31.058 31.823 -0.087 0.000 0.638 133 V HN 0.237 nan 8.190 nan 0.000 0.445 134 V N -0.303 119.708 119.914 0.162 0.000 2.332 134 V HA -0.198 3.928 4.120 0.011 0.000 0.248 134 V C 2.499 178.644 176.094 0.085 0.000 1.055 134 V CA 2.071 64.481 62.300 0.184 0.000 1.038 134 V CB -1.577 30.367 31.823 0.203 0.000 0.651 134 V HN 0.407 nan 8.190 nan 0.000 0.450 135 A N 1.340 124.198 122.820 0.063 0.000 1.902 135 A HA 0.045 4.372 4.320 0.011 0.000 0.217 135 A C 2.408 179.998 177.584 0.009 0.000 1.181 135 A CA 2.110 54.170 52.037 0.038 0.000 0.623 135 A CB -1.517 17.504 19.000 0.036 0.000 0.818 135 A HN 0.730 nan 8.150 nan 0.000 0.443 136 G N -0.762 108.033 108.800 -0.007 0.000 2.394 136 G HA2 -0.044 3.923 3.960 0.011 0.000 0.215 136 G HA3 -0.044 3.923 3.960 0.011 0.000 0.215 136 G C 1.485 176.342 174.900 -0.072 0.000 1.165 136 G CA 1.095 46.176 45.100 -0.031 0.000 0.784 136 G HN 0.303 nan 8.290 nan 0.000 0.535 137 V N 1.579 121.426 119.914 -0.111 0.000 2.343 137 V HA -0.154 3.972 4.120 0.011 0.000 0.247 137 V C 3.303 179.215 176.094 -0.303 0.000 1.051 137 V CA 2.043 64.179 62.300 -0.273 0.000 1.036 137 V CB -0.765 30.858 31.823 -0.332 0.000 0.654 137 V HN 0.467 nan 8.190 nan 0.000 0.451 138 A N 0.369 123.105 122.820 -0.141 0.000 1.930 138 A HA -0.189 4.138 4.320 0.011 0.000 0.217 138 A C 2.033 179.603 177.584 -0.023 0.000 1.175 138 A CA 1.879 53.877 52.037 -0.064 0.000 0.627 138 A CB -0.599 18.445 19.000 0.074 0.000 0.815 138 A HN 0.590 nan 8.150 nan 0.000 0.443 139 N N 0.608 119.299 118.700 -0.015 0.000 2.244 139 N HA -0.047 4.700 4.740 0.011 0.000 0.183 139 N C 1.782 177.315 175.510 0.038 0.000 1.016 139 N CA 1.453 54.520 53.050 0.028 0.000 0.866 139 N CB -0.555 37.950 38.487 0.029 0.000 0.980 139 N HN 0.467 nan 8.380 nan 0.000 0.430 140 A N 0.863 123.664 122.820 -0.033 0.000 1.898 140 A HA 0.006 4.333 4.320 0.011 0.000 0.216 140 A C 2.286 179.879 177.584 0.015 0.000 1.181 140 A CA 0.801 52.841 52.037 0.005 0.000 0.620 140 A CB -0.679 18.338 19.000 0.029 0.000 0.819 140 A HN 0.207 nan 8.150 nan 0.000 0.442 141 L N -1.057 120.039 121.223 -0.213 0.000 2.201 141 L HA -0.106 4.241 4.340 0.011 0.000 0.212 141 L C 2.736 179.662 176.870 0.094 0.000 1.105 141 L CA 0.895 55.543 54.840 -0.320 0.000 0.775 141 L CB -0.175 41.161 42.059 -1.205 0.000 0.913 141 L HN 0.439 nan 8.230 nan 0.000 0.440 142 A N -2.234 120.682 122.820 0.160 0.000 2.195 142 A HA -0.115 4.212 4.320 0.011 0.000 0.210 142 A C 2.049 179.807 177.584 0.291 0.000 1.165 142 A CA 0.130 52.249 52.037 0.136 0.000 0.806 142 A CB -0.652 18.361 19.000 0.021 0.000 0.847 142 A HN 0.406 nan 8.150 nan 0.000 0.482 143 H N 0.799 119.980 119.070 0.185 0.000 2.321 143 H HA -0.116 4.447 4.556 0.011 0.000 0.295 143 H C 0.682 176.140 175.328 0.217 0.000 1.102 143 H CA 1.697 57.842 56.048 0.163 0.000 1.266 143 H CB 0.231 30.058 29.762 0.109 0.000 1.363 143 H HN 0.214 nan 8.280 nan 0.000 0.492 144 K N 0.673 121.197 120.400 0.208 0.000 2.476 144 K HA -0.001 4.325 4.320 0.011 0.000 0.196 144 K C -0.383 176.341 176.600 0.207 0.000 1.025 144 K CA -0.135 56.226 56.287 0.125 0.000 1.138 144 K CB -0.383 32.188 32.500 0.118 0.000 0.860 144 K HN 0.238 nan 8.250 nan 0.000 0.515 145 Y N 1.787 122.150 120.300 0.106 0.000 2.480 145 Y HA 0.005 4.563 4.550 0.012 0.000 0.338 145 Y C 1.174 177.152 175.900 0.131 0.000 1.220 145 Y CA 0.174 58.336 58.100 0.104 0.000 1.430 145 Y CB 0.392 38.887 38.460 0.059 0.000 1.311 145 Y HN 0.320 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.118 119.070 0.079 0.000 2.539 146 H HA 0.000 4.562 4.556 0.010 0.000 0.296 146 H CA 0.000 56.076 56.048 0.046 0.000 1.023 146 H CB 0.000 29.763 29.762 0.002 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496