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 3hxn_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA 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 0.000 176.051 176.094 -0.072 0.000 1.182 1 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 H N 0.352 119.406 119.070 -0.027 0.000 2.809 2 H HA 0.737 5.308 4.556 0.024 0.000 0.268 2 H C -1.434 173.874 175.328 -0.034 0.000 1.403 2 H CA -0.310 55.721 56.048 -0.028 0.000 1.564 2 H CB 0.949 30.697 29.762 -0.022 0.000 1.834 2 H HN 0.521 nan 8.280 nan 0.000 0.613 3 L N 3.008 124.281 121.223 0.082 0.000 2.296 3 L HA 0.362 4.716 4.340 0.025 0.000 0.286 3 L C 0.866 177.752 176.870 0.026 0.000 1.023 3 L CA -0.746 54.108 54.840 0.023 0.000 0.812 3 L CB 1.662 43.702 42.059 -0.033 0.000 1.223 3 L HN 0.564 nan 8.230 nan 0.000 0.421 4 T N -0.340 114.219 114.554 0.009 0.000 2.698 4 T HA 0.201 4.566 4.350 0.025 0.000 0.295 4 T C -1.658 173.034 174.700 -0.014 0.000 1.007 4 T CA -1.239 60.862 62.100 0.002 0.000 0.980 4 T CB 0.685 69.546 68.868 -0.012 0.000 1.036 4 T HN 0.432 nan 8.240 nan 0.000 0.526 5 P HA -0.096 nan 4.420 nan 0.000 0.218 5 P C 1.478 178.762 177.300 -0.026 0.000 1.152 5 P CA 1.092 64.180 63.100 -0.021 0.000 0.826 5 P CB -0.026 31.665 31.700 -0.016 0.000 0.790 6 E N 0.955 121.140 120.200 -0.024 0.000 2.204 6 E HA -0.196 4.169 4.350 0.025 0.000 0.195 6 E C 1.610 178.186 176.600 -0.039 0.000 0.990 6 E CA 1.123 57.507 56.400 -0.027 0.000 0.821 6 E CB -0.637 29.048 29.700 -0.024 0.000 0.750 6 E HN 0.380 nan 8.360 nan 0.000 0.477 7 E N 1.076 121.249 120.200 -0.046 0.000 2.042 7 E HA -0.009 4.356 4.350 0.025 0.000 0.189 7 E C 2.038 178.583 176.600 -0.092 0.000 0.974 7 E CA 0.512 56.871 56.400 -0.068 0.000 0.806 7 E CB 0.113 29.778 29.700 -0.059 0.000 0.769 7 E HN 0.169 nan 8.360 nan 0.000 0.451 8 K N 0.508 120.863 120.400 -0.075 0.000 2.283 8 K HA -0.063 4.272 4.320 0.025 0.000 0.202 8 K C 2.243 178.803 176.600 -0.067 0.000 1.048 8 K CA 0.742 56.979 56.287 -0.084 0.000 0.948 8 K CB -0.020 32.441 32.500 -0.065 0.000 0.742 8 K HN -0.055 nan 8.250 nan 0.000 0.458 9 S N 0.681 116.352 115.700 -0.049 0.000 2.362 9 S HA -0.043 4.442 4.470 0.025 0.000 0.221 9 S C 2.094 176.680 174.600 -0.023 0.000 1.032 9 S CA 0.945 59.128 58.200 -0.028 0.000 0.973 9 S CB -0.063 63.125 63.200 -0.021 0.000 0.849 9 S HN 0.334 nan 8.310 nan 0.000 0.465 10 A N 1.012 123.809 122.820 -0.038 0.000 1.902 10 A HA 0.015 4.350 4.320 0.025 0.000 0.217 10 A C 2.304 179.878 177.584 -0.017 0.000 1.181 10 A CA 1.809 53.829 52.037 -0.028 0.000 0.623 10 A CB -1.054 17.918 19.000 -0.046 0.000 0.818 10 A HN 0.446 nan 8.150 nan 0.000 0.443 11 V N -0.467 119.384 119.914 -0.106 0.000 2.229 11 V HA -0.225 3.910 4.120 0.025 0.000 0.243 11 V C 2.744 178.848 176.094 0.016 0.000 1.042 11 V CA 2.510 64.688 62.300 -0.204 0.000 1.000 11 V CB -1.384 30.167 31.823 -0.452 0.000 0.637 11 V HN 0.584 nan 8.190 nan 0.000 0.446 12 T N 0.481 115.031 114.554 -0.006 0.000 2.737 12 T HA -0.245 4.120 4.350 0.025 0.000 0.269 12 T C 1.982 176.774 174.700 0.153 0.000 1.040 12 T CA 1.754 63.902 62.100 0.080 0.000 1.142 12 T CB -0.511 68.374 68.868 0.027 0.000 0.861 12 T HN 0.577 nan 8.240 nan 0.000 0.456 13 A N 1.833 124.714 122.820 0.101 0.000 1.841 13 A HA -0.025 4.310 4.320 0.025 0.000 0.216 13 A C 2.299 179.960 177.584 0.127 0.000 1.199 13 A CA 1.198 53.294 52.037 0.098 0.000 0.621 13 A CB -1.011 18.023 19.000 0.057 0.000 0.835 13 A HN 0.400 nan 8.150 nan 0.000 0.445 14 L N -1.024 120.272 121.223 0.121 0.000 2.042 14 L HA -0.197 4.158 4.340 0.025 0.000 0.210 14 L C 2.364 179.301 176.870 0.112 0.000 1.076 14 L CA 2.170 57.023 54.840 0.022 0.000 0.749 14 L CB -0.992 41.060 42.059 -0.012 0.000 0.893 14 L HN 0.799 nan 8.230 nan 0.000 0.432 15 W N 0.888 122.251 121.300 0.104 0.000 2.342 15 W HA -0.203 4.471 4.660 0.022 0.000 0.297 15 W C 1.990 178.597 176.519 0.146 0.000 1.213 15 W CA 1.524 58.963 57.345 0.156 0.000 1.251 15 W CB -0.371 29.207 29.460 0.197 0.000 1.136 15 W HN 0.325 nan 8.180 nan 0.000 0.526 16 G N 0.795 109.748 108.800 0.254 0.000 2.450 16 G HA2 -0.303 3.672 3.960 0.025 0.000 0.220 16 G HA3 -0.303 3.672 3.960 0.025 0.000 0.220 16 G C 1.421 176.370 174.900 0.082 0.000 1.130 16 G CA 0.821 46.006 45.100 0.143 0.000 0.760 16 G HN 0.279 nan 8.290 nan 0.000 0.557 17 K N 0.080 120.566 120.400 0.144 0.000 2.505 17 K HA 0.202 4.537 4.320 0.025 0.000 0.192 17 K C -0.011 176.748 176.600 0.264 0.000 1.025 17 K CA -0.377 56.039 56.287 0.215 0.000 1.086 17 K CB 0.579 33.294 32.500 0.358 0.000 0.840 17 K HN 0.143 nan 8.250 nan 0.000 0.514 18 V N 2.623 122.591 119.914 0.089 0.000 2.530 18 V HA -0.016 4.118 4.120 0.025 0.000 0.282 18 V C 0.520 176.499 176.094 -0.191 0.000 1.048 18 V CA -0.831 61.430 62.300 -0.065 0.000 0.997 18 V CB 1.004 32.483 31.823 -0.573 0.000 0.987 18 V HN 0.293 nan 8.190 nan 0.000 0.477 19 N N 4.465 123.020 118.700 -0.241 0.000 2.434 19 N HA 0.010 4.765 4.740 0.025 0.000 0.273 19 N C 0.986 176.350 175.510 -0.244 0.000 1.210 19 N CA 0.128 53.039 53.050 -0.231 0.000 0.992 19 N CB 1.179 39.485 38.487 -0.301 0.000 1.355 19 N HN 0.480 nan 8.380 nan 0.000 0.495 20 V N 2.090 121.895 119.914 -0.182 0.000 2.794 20 V HA -0.195 3.940 4.120 0.025 0.000 0.260 20 V C 0.859 176.893 176.094 -0.099 0.000 1.103 20 V CA 1.595 63.812 62.300 -0.139 0.000 1.125 20 V CB -0.267 31.513 31.823 -0.071 0.000 0.702 20 V HN 0.561 nan 8.190 nan 0.000 0.494 21 D N -1.659 118.680 120.400 -0.102 0.000 2.398 21 D HA 0.101 4.755 4.640 0.025 0.000 0.210 21 D C 1.712 177.954 176.300 -0.097 0.000 1.094 21 D CA 0.195 54.149 54.000 -0.077 0.000 0.839 21 D CB 0.938 41.704 40.800 -0.056 0.000 0.963 21 D HN 0.523 nan 8.370 nan 0.000 0.506 22 E N -0.401 119.708 120.200 -0.151 0.000 2.441 22 E HA 0.020 4.384 4.350 0.025 0.000 0.207 22 E C 1.724 178.204 176.600 -0.200 0.000 0.803 22 E CA 0.118 56.417 56.400 -0.168 0.000 1.240 22 E CB 0.909 30.489 29.700 -0.200 0.000 1.233 22 E HN -0.134 nan 8.360 nan 0.000 0.590 23 V N 0.763 120.513 119.914 -0.273 0.000 2.427 23 V HA -0.141 3.994 4.120 0.025 0.000 0.248 23 V C 2.292 178.295 176.094 -0.151 0.000 1.051 23 V CA 2.052 64.193 62.300 -0.265 0.000 1.048 23 V CB -0.717 30.891 31.823 -0.357 0.000 0.666 23 V HN 0.381 nan 8.190 nan 0.000 0.456 24 G N 0.269 109.002 108.800 -0.111 0.000 2.404 24 G HA2 -0.131 3.844 3.960 0.025 0.000 0.215 24 G HA3 -0.131 3.844 3.960 0.025 0.000 0.215 24 G C 1.642 176.518 174.900 -0.041 0.000 1.174 24 G CA 0.886 45.958 45.100 -0.047 0.000 0.780 24 G HN 0.571 nan 8.290 nan 0.000 0.537 25 G N 0.317 109.088 108.800 -0.049 0.000 2.422 25 G HA2 -0.108 3.867 3.960 0.025 0.000 0.218 25 G HA3 -0.108 3.867 3.960 0.025 0.000 0.218 25 G C 1.621 176.494 174.900 -0.044 0.000 1.146 25 G CA 0.994 46.072 45.100 -0.036 0.000 0.769 25 G HN 0.490 nan 8.290 nan 0.000 0.547 26 E N 0.445 120.607 120.200 -0.063 0.000 2.072 26 E HA -0.039 4.325 4.350 0.025 0.000 0.191 26 E C 2.968 179.537 176.600 -0.052 0.000 0.985 26 E CA 0.743 57.106 56.400 -0.062 0.000 0.801 26 E CB -0.133 29.521 29.700 -0.076 0.000 0.750 26 E HN 0.402 nan 8.360 nan 0.000 0.452 27 A N 1.435 124.227 122.820 -0.048 0.000 1.855 27 A HA -0.165 4.170 4.320 0.025 0.000 0.215 27 A C 2.187 179.770 177.584 -0.003 0.000 1.191 27 A CA 1.074 53.096 52.037 -0.024 0.000 0.613 27 A CB -0.625 18.364 19.000 -0.019 0.000 0.829 27 A HN 0.230 nan 8.150 nan 0.000 0.442 28 L N 0.143 121.364 121.223 -0.004 0.000 2.131 28 L HA -0.015 4.340 4.340 0.025 0.000 0.210 28 L C 2.310 179.149 176.870 -0.050 0.000 1.092 28 L CA 2.207 57.040 54.840 -0.011 0.000 0.759 28 L CB -0.884 41.162 42.059 -0.021 0.000 0.903 28 L HN 0.305 nan 8.230 nan 0.000 0.435 29 G N -0.614 108.156 108.800 -0.049 0.000 2.414 29 G HA2 -0.242 3.732 3.960 0.025 0.000 0.215 29 G HA3 -0.242 3.732 3.960 0.025 0.000 0.215 29 G C 1.673 176.540 174.900 -0.055 0.000 1.188 29 G CA 0.702 45.767 45.100 -0.057 0.000 0.783 29 G HN 0.423 nan 8.290 nan 0.000 0.537 30 R N -0.355 120.115 120.500 -0.049 0.000 2.189 30 R HA 0.067 4.421 4.340 0.025 0.000 0.223 30 R C 2.387 178.663 176.300 -0.038 0.000 1.092 30 R CA 0.687 56.751 56.100 -0.060 0.000 0.989 30 R CB -0.416 29.844 30.300 -0.066 0.000 0.876 30 R HN 0.359 nan 8.270 nan 0.000 0.457 31 L N 0.672 121.905 121.223 0.017 0.000 2.017 31 L HA -0.145 4.210 4.340 0.025 0.000 0.208 31 L C 1.690 178.577 176.870 0.029 0.000 1.073 31 L CA 1.714 56.615 54.840 0.103 0.000 0.745 31 L CB -0.281 41.836 42.059 0.096 0.000 0.894 31 L HN 0.048 nan 8.230 nan 0.000 0.432 32 L N -1.366 119.842 121.223 -0.025 0.000 2.201 32 L HA -0.102 4.252 4.340 0.025 0.000 0.212 32 L C 2.311 179.123 176.870 -0.097 0.000 1.105 32 L CA 1.061 55.871 54.840 -0.050 0.000 0.775 32 L CB -0.923 41.107 42.059 -0.049 0.000 0.913 32 L HN 0.111 nan 8.230 nan 0.000 0.440 33 V N -1.890 117.956 119.914 -0.114 0.000 2.379 33 V HA -0.119 4.016 4.120 0.025 0.000 0.243 33 V C 2.240 178.195 176.094 -0.232 0.000 1.035 33 V CA 1.054 63.272 62.300 -0.137 0.000 1.035 33 V CB -0.057 31.699 31.823 -0.112 0.000 0.673 33 V HN 0.183 nan 8.190 nan 0.000 0.457 34 V N -1.431 118.278 119.914 -0.342 0.000 2.591 34 V HA -0.072 4.063 4.120 0.025 0.000 0.249 34 V C 0.652 176.124 176.094 -1.037 0.000 1.053 34 V CA 1.197 63.107 62.300 -0.650 0.000 1.068 34 V CB -0.565 30.784 31.823 -0.791 0.000 0.689 34 V HN 0.616 nan 8.190 nan 0.000 0.462 35 Y N 0.456 120.468 120.300 -0.481 0.000 2.748 35 Y HA 0.378 4.941 4.550 0.021 0.000 0.359 35 Y C -1.602 173.726 175.900 -0.952 0.000 1.030 35 Y CA -2.698 54.720 58.100 -1.138 0.000 1.169 35 Y CB 0.568 38.374 38.460 -1.090 0.000 1.127 35 Y HN 0.084 nan 8.280 nan 0.000 0.644 36 P HA -0.199 nan 4.420 nan 0.000 0.221 36 P C 0.964 178.263 177.300 -0.002 0.000 1.145 36 P CA 1.618 64.631 63.100 -0.146 0.000 0.795 36 P CB -0.019 31.674 31.700 -0.013 0.000 0.775 37 W N 1.089 122.451 121.300 0.103 0.000 2.538 37 W HA -0.034 4.639 4.660 0.021 0.000 0.254 37 W C 1.569 178.142 176.519 0.090 0.000 1.249 37 W CA 1.332 58.717 57.345 0.068 0.000 1.253 37 W CB -2.313 27.184 29.460 0.062 0.000 1.130 37 W HN -0.024 nan 8.180 nan 0.000 0.618 38 T N -2.313 112.250 114.554 0.015 0.000 3.088 38 T HA -0.025 4.339 4.350 0.025 0.000 0.259 38 T C 1.526 176.403 174.700 0.296 0.000 1.122 38 T CA 0.791 63.025 62.100 0.223 0.000 1.095 38 T CB -0.352 68.596 68.868 0.134 0.000 0.930 38 T HN 0.406 nan 8.240 nan 0.000 0.508 39 Q N 0.516 120.410 119.800 0.156 0.000 2.364 39 Q HA -0.016 4.339 4.340 0.025 0.000 0.207 39 Q C 2.457 178.523 176.000 0.109 0.000 0.970 39 Q CA 0.576 56.475 55.803 0.161 0.000 0.888 39 Q CB -0.224 28.562 28.738 0.080 0.000 0.951 39 Q HN 0.552 nan 8.270 nan 0.000 0.469 40 R N 0.503 120.991 120.500 -0.020 0.000 2.117 40 R HA -0.172 4.183 4.340 0.025 0.000 0.243 40 R C 1.087 177.197 176.300 -0.317 0.000 1.143 40 R CA 1.433 57.393 56.100 -0.234 0.000 0.968 40 R CB -0.151 29.863 30.300 -0.476 0.000 0.863 40 R HN 0.248 nan 8.270 nan 0.000 0.444 41 F N -1.132 118.756 119.950 -0.102 0.000 2.797 41 F HA 0.136 4.677 4.527 0.024 0.000 0.302 41 F C 0.414 175.788 175.800 -0.710 0.000 1.130 41 F CA 0.190 57.965 58.000 -0.375 0.000 1.387 41 F CB 0.369 39.067 39.000 -0.504 0.000 1.107 41 F HN -0.083 nan 8.300 nan 0.000 0.577 42 F N -0.680 119.194 119.950 -0.127 0.000 2.790 42 F HA 0.224 4.766 4.527 0.024 0.000 0.371 42 F C 1.178 176.836 175.800 -0.237 0.000 1.293 42 F CA -0.427 57.298 58.000 -0.458 0.000 1.205 42 F CB -0.120 38.503 39.000 -0.628 0.000 1.047 42 F HN -0.099 nan 8.300 nan 0.000 0.510 43 E N -0.220 119.995 120.200 0.025 0.000 2.478 43 E HA -0.070 4.294 4.350 0.025 0.000 0.198 43 E C 1.500 178.173 176.600 0.122 0.000 1.046 43 E CA 0.647 57.088 56.400 0.067 0.000 0.870 43 E CB 0.130 29.846 29.700 0.027 0.000 0.818 43 E HN 0.265 nan 8.360 nan 0.000 0.527 44 S N -0.212 115.589 115.700 0.168 0.000 2.558 44 S HA 0.082 4.567 4.470 0.025 0.000 0.217 44 S C 1.106 175.994 174.600 0.480 0.000 0.975 44 S CA 0.046 58.410 58.200 0.273 0.000 0.912 44 S CB 0.047 63.412 63.200 0.276 0.000 0.776 44 S HN 0.289 nan 8.310 nan 0.000 0.526 45 F N 1.884 121.899 119.950 0.108 0.000 2.765 45 F HA 0.296 4.838 4.527 0.025 0.000 0.302 45 F C 1.853 177.686 175.800 0.054 0.000 1.111 45 F CA -0.165 57.886 58.000 0.085 0.000 1.359 45 F CB 0.131 39.192 39.000 0.101 0.000 1.097 45 F HN 0.407 nan 8.300 nan 0.000 0.577 46 G N 0.674 109.612 108.800 0.230 0.000 2.475 46 G HA2 -0.269 3.706 3.960 0.025 0.000 0.223 46 G HA3 -0.269 3.706 3.960 0.025 0.000 0.223 46 G C -0.913 174.050 174.900 0.106 0.000 1.201 46 G CA -0.522 44.657 45.100 0.131 0.000 0.962 46 G HN 0.127 nan 8.290 nan 0.000 0.586 47 D N 1.083 121.528 120.400 0.075 0.000 2.450 47 D HA 0.409 5.064 4.640 0.025 0.000 0.247 47 D C 1.201 177.535 176.300 0.058 0.000 1.162 47 D CA 0.557 54.590 54.000 0.054 0.000 0.879 47 D CB 0.398 41.220 40.800 0.037 0.000 1.163 47 D HN 0.507 nan 8.370 nan 0.000 0.472 48 L N 2.225 123.477 121.223 0.047 0.000 3.664 48 L HA 0.010 4.365 4.340 0.025 0.000 0.341 48 L C 1.651 178.533 176.870 0.021 0.000 1.247 48 L CA -0.089 54.773 54.840 0.037 0.000 1.133 48 L CB 0.262 42.351 42.059 0.050 0.000 1.498 48 L HN 0.289 nan 8.230 nan 0.000 0.628 49 S N -0.725 114.987 115.700 0.021 0.000 2.595 49 S HA 0.037 4.522 4.470 0.025 0.000 0.235 49 S C 0.743 175.346 174.600 0.005 0.000 0.974 49 S CA 0.558 58.766 58.200 0.014 0.000 0.942 49 S CB -0.713 62.496 63.200 0.016 0.000 0.766 49 S HN 0.473 nan 8.310 nan 0.000 0.536 50 T N -3.267 111.287 114.554 0.000 0.000 2.840 50 T HA 0.447 4.811 4.350 0.025 0.000 0.317 50 T C -2.971 171.719 174.700 -0.017 0.000 1.401 50 T CA -1.423 60.672 62.100 -0.009 0.000 1.028 50 T CB 1.343 70.208 68.868 -0.006 0.000 1.317 50 T HN -0.277 nan 8.240 nan 0.000 0.495 51 P HA -0.076 nan 4.420 nan 0.000 0.215 51 P C 0.952 178.236 177.300 -0.027 0.000 1.153 51 P CA 1.158 64.238 63.100 -0.034 0.000 0.853 51 P CB 0.034 31.710 31.700 -0.040 0.000 0.788 52 D N -0.950 119.438 120.400 -0.020 0.000 2.277 52 D HA -0.025 4.630 4.640 0.025 0.000 0.208 52 D C 1.851 178.145 176.300 -0.010 0.000 0.962 52 D CA 0.999 54.990 54.000 -0.016 0.000 0.865 52 D CB -0.215 40.577 40.800 -0.013 0.000 0.939 52 D HN 0.133 nan 8.370 nan 0.000 0.510 53 A N 1.051 123.868 122.820 -0.006 0.000 1.872 53 A HA -0.066 4.269 4.320 0.025 0.000 0.214 53 A C 2.537 180.124 177.584 0.005 0.000 1.187 53 A CA 0.810 52.849 52.037 0.003 0.000 0.614 53 A CB -0.639 18.365 19.000 0.008 0.000 0.826 53 A HN 0.092 nan 8.150 nan 0.000 0.442 54 V N 0.048 119.961 119.914 -0.002 0.000 2.270 54 V HA -0.248 3.887 4.120 0.025 0.000 0.245 54 V C 2.699 178.786 176.094 -0.011 0.000 1.043 54 V CA 1.916 64.213 62.300 -0.004 0.000 1.014 54 V CB -0.733 31.077 31.823 -0.021 0.000 0.645 54 V HN 0.452 nan 8.190 nan 0.000 0.447 55 M N 0.940 120.528 119.600 -0.021 0.000 2.065 55 M HA -0.099 4.396 4.480 0.025 0.000 0.259 55 M C 2.245 178.535 176.300 -0.017 0.000 1.071 55 M CA 2.264 57.550 55.300 -0.024 0.000 1.109 55 M CB -1.956 30.627 32.600 -0.029 0.000 1.313 55 M HN 0.428 nan 8.290 nan 0.000 0.408 56 G N 0.613 109.405 108.800 -0.014 0.000 2.882 56 G HA2 -0.132 3.842 3.960 0.025 0.000 0.206 56 G HA3 -0.132 3.842 3.960 0.025 0.000 0.206 56 G C 0.610 175.506 174.900 -0.007 0.000 1.155 56 G CA -0.069 45.024 45.100 -0.012 0.000 0.800 56 G HN 0.443 nan 8.290 nan 0.000 0.524 57 N N 1.058 119.758 118.700 -0.000 0.000 2.470 57 N HA 0.118 4.873 4.740 0.025 0.000 0.268 57 N C -0.904 174.604 175.510 -0.004 0.000 1.136 57 N CA -1.965 51.089 53.050 0.007 0.000 0.961 57 N CB 2.197 40.703 38.487 0.032 0.000 1.067 57 N HN -0.051 nan 8.380 nan 0.000 0.468 58 P HA -0.131 nan 4.420 nan 0.000 0.217 58 P C 0.643 177.906 177.300 -0.061 0.000 1.150 58 P CA 1.357 64.436 63.100 -0.036 0.000 0.832 58 P CB 0.519 32.195 31.700 -0.040 0.000 0.787 59 K N -0.326 120.008 120.400 -0.110 0.000 2.148 59 K HA -0.027 4.308 4.320 0.025 0.000 0.204 59 K C 2.170 178.730 176.600 -0.068 0.000 1.050 59 K CA 0.790 56.921 56.287 -0.260 0.000 0.942 59 K CB -0.498 31.613 32.500 -0.648 0.000 0.724 59 K HN -0.016 nan 8.250 nan 0.000 0.446 60 V N 1.959 121.907 119.914 0.057 0.000 2.295 60 V HA -0.276 3.859 4.120 0.025 0.000 0.246 60 V C 2.037 178.168 176.094 0.063 0.000 1.049 60 V CA 1.767 64.129 62.300 0.103 0.000 1.024 60 V CB -0.319 31.528 31.823 0.039 0.000 0.648 60 V HN 0.300 nan 8.190 nan 0.000 0.447 61 K N 0.192 120.604 120.400 0.020 0.000 2.025 61 K HA -0.090 4.245 4.320 0.025 0.000 0.207 61 K C 2.306 178.915 176.600 0.015 0.000 1.049 61 K CA 1.466 57.754 56.287 0.002 0.000 0.933 61 K CB -0.431 32.059 32.500 -0.016 0.000 0.714 61 K HN 0.458 nan 8.250 nan 0.000 0.438 62 A N 0.924 123.755 122.820 0.018 0.000 1.930 62 A HA -0.208 4.127 4.320 0.025 0.000 0.217 62 A C 1.961 179.602 177.584 0.095 0.000 1.175 62 A CA 1.760 53.814 52.037 0.028 0.000 0.627 62 A CB -0.632 18.363 19.000 -0.008 0.000 0.815 62 A HN 0.369 nan 8.150 nan 0.000 0.443 63 H N -0.614 118.486 119.070 0.048 0.000 2.403 63 H HA 0.108 4.678 4.556 0.024 0.000 0.298 63 H C 2.105 177.516 175.328 0.139 0.000 1.059 63 H CA 1.410 57.549 56.048 0.151 0.000 1.363 63 H CB -0.503 29.469 29.762 0.350 0.000 1.410 63 H HN 0.312 nan 8.280 nan 0.000 0.528 64 G N 0.489 109.300 108.800 0.019 0.000 2.432 64 G HA2 -0.305 3.670 3.960 0.025 0.000 0.219 64 G HA3 -0.305 3.670 3.960 0.025 0.000 0.219 64 G C 1.706 176.586 174.900 -0.033 0.000 1.135 64 G CA 0.791 45.867 45.100 -0.039 0.000 0.767 64 G HN 0.443 nan 8.290 nan 0.000 0.550 65 K N 0.473 120.866 120.400 -0.012 0.000 2.057 65 K HA -0.038 4.297 4.320 0.025 0.000 0.206 65 K C 2.459 179.074 176.600 0.025 0.000 1.050 65 K CA 1.176 57.467 56.287 0.008 0.000 0.935 65 K CB -0.154 32.353 32.500 0.012 0.000 0.715 65 K HN 0.198 nan 8.250 nan 0.000 0.439 66 K N 0.189 120.589 120.400 -0.001 0.000 2.026 66 K HA -0.116 4.218 4.320 0.025 0.000 0.208 66 K C 2.000 178.611 176.600 0.018 0.000 1.048 66 K CA 1.542 57.841 56.287 0.019 0.000 0.929 66 K CB -0.100 32.423 32.500 0.038 0.000 0.713 66 K HN -0.011 nan 8.250 nan 0.000 0.439 67 V N 1.968 121.840 119.914 -0.070 0.000 2.407 67 V HA -0.232 3.903 4.120 0.025 0.000 0.248 67 V C 2.188 178.398 176.094 0.193 0.000 1.055 67 V CA 1.339 63.652 62.300 0.021 0.000 1.049 67 V CB -0.387 31.420 31.823 -0.026 0.000 0.662 67 V HN 0.375 nan 8.190 nan 0.000 0.455 68 L N 0.687 122.021 121.223 0.184 0.000 2.156 68 L HA -0.013 4.342 4.340 0.025 0.000 0.208 68 L C 2.415 179.498 176.870 0.355 0.000 1.095 68 L CA 2.115 57.134 54.840 0.297 0.000 0.770 68 L CB -1.439 40.713 42.059 0.155 0.000 0.914 68 L HN 0.417 nan 8.230 nan 0.000 0.439 69 G N -0.518 108.419 108.800 0.229 0.000 2.440 69 G HA2 -0.284 3.690 3.960 0.025 0.000 0.218 69 G HA3 -0.284 3.690 3.960 0.025 0.000 0.218 69 G C 1.692 176.741 174.900 0.247 0.000 1.154 69 G CA 0.913 46.142 45.100 0.217 0.000 0.767 69 G HN 0.534 nan 8.290 nan 0.000 0.552 70 A N 0.145 123.109 122.820 0.240 0.000 1.902 70 A HA 0.093 4.428 4.320 0.025 0.000 0.217 70 A C 2.218 180.037 177.584 0.392 0.000 1.181 70 A CA 1.335 53.538 52.037 0.276 0.000 0.623 70 A CB -0.578 18.565 19.000 0.238 0.000 0.818 70 A HN 0.341 nan 8.150 nan 0.000 0.443 71 F N 0.843 120.937 119.950 0.241 0.000 2.134 71 F HA -0.193 4.348 4.527 0.024 0.000 0.299 71 F C 2.797 178.671 175.800 0.122 0.000 1.097 71 F CA 1.679 59.797 58.000 0.197 0.000 1.264 71 F CB 0.006 39.105 39.000 0.165 0.000 1.001 71 F HN 0.199 nan 8.300 nan 0.000 0.479 72 S N -0.040 115.929 115.700 0.449 0.000 2.370 72 S HA -0.242 4.243 4.470 0.025 0.000 0.226 72 S C 1.367 176.077 174.600 0.183 0.000 1.033 72 S CA 1.666 60.062 58.200 0.328 0.000 1.011 72 S CB -0.489 62.999 63.200 0.479 0.000 0.852 72 S HN 0.401 nan 8.310 nan 0.000 0.457 73 D N 0.933 121.436 120.400 0.171 0.000 2.263 73 D HA -0.014 4.641 4.640 0.025 0.000 0.208 73 D C 1.958 178.271 176.300 0.022 0.000 0.971 73 D CA 1.057 55.089 54.000 0.053 0.000 0.867 73 D CB -0.633 40.101 40.800 -0.111 0.000 0.929 73 D HN 0.483 nan 8.370 nan 0.000 0.492 74 G N 0.099 108.943 108.800 0.073 0.000 2.411 74 G HA2 -0.100 3.875 3.960 0.025 0.000 0.213 74 G HA3 -0.100 3.875 3.960 0.025 0.000 0.213 74 G C 1.184 176.108 174.900 0.040 0.000 1.166 74 G CA -0.092 45.050 45.100 0.071 0.000 0.802 74 G HN 0.196 nan 8.290 nan 0.000 0.533 75 L N 1.288 122.486 121.223 -0.042 0.000 2.737 75 L HA 0.335 4.690 4.340 0.025 0.000 0.246 75 L C 2.236 179.043 176.870 -0.104 0.000 1.153 75 L CA 0.920 55.663 54.840 -0.163 0.000 0.920 75 L CB 0.063 41.855 42.059 -0.446 0.000 1.090 75 L HN 0.293 nan 8.230 nan 0.000 0.430 76 A N -2.193 120.608 122.820 -0.032 0.000 2.066 76 A HA 0.171 4.506 4.320 0.025 0.000 0.198 76 A C 0.779 178.179 177.584 -0.306 0.000 1.405 76 A CA -0.064 51.883 52.037 -0.151 0.000 0.973 76 A CB -0.061 18.849 19.000 -0.150 0.000 1.026 76 A HN 0.437 nan 8.150 nan 0.000 0.474 77 H N 0.594 119.602 119.070 -0.105 0.000 2.507 77 H HA 0.370 4.940 4.556 0.024 0.000 0.271 77 H C 0.910 176.171 175.328 -0.112 0.000 1.224 77 H CA -0.564 55.414 56.048 -0.116 0.000 1.000 77 H CB 0.293 29.959 29.762 -0.160 0.000 1.663 77 H HN 0.136 nan 8.280 nan 0.000 0.548 78 L N 0.307 121.516 121.223 -0.023 0.000 2.187 78 L HA -0.147 4.208 4.340 0.025 0.000 0.213 78 L C 0.982 177.821 176.870 -0.052 0.000 1.100 78 L CA 1.433 56.250 54.840 -0.038 0.000 0.765 78 L CB -0.427 41.594 42.059 -0.062 0.000 0.904 78 L HN 0.431 nan 8.230 nan 0.000 0.437 79 D N -0.482 119.884 120.400 -0.057 0.000 2.312 79 D HA -0.094 4.561 4.640 0.025 0.000 0.211 79 D C 0.874 177.136 176.300 -0.063 0.000 0.964 79 D CA 0.730 54.687 54.000 -0.072 0.000 0.877 79 D CB -0.073 40.687 40.800 -0.067 0.000 0.924 79 D HN 0.282 nan 8.370 nan 0.000 0.515 80 N N -0.302 118.374 118.700 -0.040 0.000 2.785 80 N HA 0.091 4.845 4.740 0.025 0.000 0.224 80 N C 0.174 175.645 175.510 -0.064 0.000 1.448 80 N CA -0.041 52.980 53.050 -0.048 0.000 0.748 80 N CB -0.025 38.440 38.487 -0.036 0.000 1.385 80 N HN -0.169 nan 8.380 nan 0.000 0.538 81 L N 0.690 121.883 121.223 -0.051 0.000 2.141 81 L HA 0.018 4.373 4.340 0.025 0.000 0.209 81 L C 2.114 178.973 176.870 -0.018 0.000 1.094 81 L CA 0.939 55.758 54.840 -0.035 0.000 0.763 81 L CB -0.069 42.035 42.059 0.075 0.000 0.908 81 L HN 0.420 nan 8.230 nan 0.000 0.437 82 K N 0.012 120.403 120.400 -0.014 0.000 2.009 82 K HA -0.144 4.191 4.320 0.025 0.000 0.210 82 K C 2.142 178.751 176.600 0.016 0.000 1.049 82 K CA 1.501 57.805 56.287 0.027 0.000 0.929 82 K CB -0.599 31.886 32.500 -0.026 0.000 0.714 82 K HN 0.371 nan 8.250 nan 0.000 0.440 83 G N 0.415 109.191 108.800 -0.041 0.000 2.440 83 G HA2 -0.261 3.714 3.960 0.025 0.000 0.218 83 G HA3 -0.261 3.714 3.960 0.025 0.000 0.218 83 G C 1.440 176.252 174.900 -0.146 0.000 1.154 83 G CA 1.540 46.602 45.100 -0.063 0.000 0.767 83 G HN 0.276 nan 8.290 nan 0.000 0.552 84 T N 0.701 115.082 114.554 -0.288 0.000 2.720 84 T HA -0.094 4.271 4.350 0.025 0.000 0.268 84 T C 1.798 176.169 174.700 -0.548 0.000 1.037 84 T CA 1.128 62.896 62.100 -0.553 0.000 1.144 84 T CB -0.317 68.018 68.868 -0.889 0.000 0.864 84 T HN 0.353 nan 8.240 nan 0.000 0.444 85 F N 0.430 120.315 119.950 -0.109 0.000 2.695 85 F HA 0.516 5.058 4.527 0.025 0.000 0.303 85 F C 2.280 178.051 175.800 -0.047 0.000 1.091 85 F CA -0.411 57.526 58.000 -0.105 0.000 1.300 85 F CB -0.204 38.697 39.000 -0.164 0.000 1.071 85 F HN 0.082 nan 8.300 nan 0.000 0.578 86 A N 0.866 123.747 122.820 0.103 0.000 1.884 86 A HA -0.263 4.072 4.320 0.025 0.000 0.219 86 A C 2.292 179.919 177.584 0.072 0.000 1.197 86 A CA 2.786 54.879 52.037 0.094 0.000 0.637 86 A CB -1.326 17.707 19.000 0.056 0.000 0.827 86 A HN 0.368 nan 8.150 nan 0.000 0.450 87 T N 0.182 114.764 114.554 0.047 0.000 2.720 87 T HA -0.124 4.240 4.350 0.025 0.000 0.268 87 T C 1.826 176.568 174.700 0.069 0.000 1.037 87 T CA 1.501 63.624 62.100 0.039 0.000 1.144 87 T CB -0.517 68.362 68.868 0.019 0.000 0.864 87 T HN 0.334 nan 8.240 nan 0.000 0.444 88 L N 1.001 122.292 121.223 0.115 0.000 2.083 88 L HA -0.090 4.265 4.340 0.025 0.000 0.209 88 L C 3.051 180.064 176.870 0.238 0.000 1.083 88 L CA 1.147 56.102 54.840 0.191 0.000 0.752 88 L CB -0.661 41.510 42.059 0.186 0.000 0.899 88 L HN 0.324 nan 8.230 nan 0.000 0.433 89 S N -0.188 115.594 115.700 0.137 0.000 2.359 89 S HA -0.285 4.200 4.470 0.025 0.000 0.224 89 S C 1.962 176.577 174.600 0.025 0.000 1.035 89 S CA 1.867 60.151 58.200 0.139 0.000 1.018 89 S CB -0.145 63.154 63.200 0.165 0.000 0.876 89 S HN 0.461 nan 8.310 nan 0.000 0.448 90 E N -0.220 119.988 120.200 0.012 0.000 2.150 90 E HA -0.138 4.227 4.350 0.025 0.000 0.193 90 E C 2.066 178.623 176.600 -0.071 0.000 0.985 90 E CA 1.133 57.508 56.400 -0.042 0.000 0.814 90 E CB -0.184 29.512 29.700 -0.007 0.000 0.752 90 E HN 0.537 nan 8.360 nan 0.000 0.466 91 L N 0.241 121.446 121.223 -0.030 0.000 1.988 91 L HA -0.141 4.214 4.340 0.025 0.000 0.207 91 L C 1.951 178.710 176.870 -0.185 0.000 1.071 91 L CA 2.096 56.872 54.840 -0.107 0.000 0.744 91 L CB -0.686 41.307 42.059 -0.111 0.000 0.893 91 L HN 0.116 nan 8.230 nan 0.000 0.433 92 H N -1.448 117.578 119.070 -0.073 0.000 2.390 92 H HA -0.221 4.350 4.556 0.025 0.000 0.298 92 H C 2.407 177.663 175.328 -0.119 0.000 1.106 92 H CA 2.105 58.148 56.048 -0.008 0.000 1.297 92 H CB -0.601 29.317 29.762 0.258 0.000 1.375 92 H HN 0.610 nan 8.280 nan 0.000 0.509 93 C N 0.320 119.446 119.300 -0.291 0.000 2.675 93 C HA -0.091 4.384 4.460 0.025 0.000 0.285 93 C C 2.395 177.187 174.990 -0.330 0.000 1.282 93 C CA 0.981 59.619 59.018 -0.634 0.000 1.708 93 C CB -0.513 26.486 27.740 -1.235 0.000 2.134 93 C HN 0.538 nan 8.230 nan 0.000 0.494 94 D N 0.348 120.591 120.400 -0.261 0.000 2.144 94 D HA -0.069 4.586 4.640 0.025 0.000 0.199 94 D C 2.161 178.308 176.300 -0.254 0.000 0.984 94 D CA 1.221 55.128 54.000 -0.154 0.000 0.834 94 D CB -0.258 40.516 40.800 -0.044 0.000 0.955 94 D HN 0.509 nan 8.370 nan 0.000 0.465 95 K N -0.283 119.920 120.400 -0.330 0.000 2.350 95 K HA 0.232 4.567 4.320 0.025 0.000 0.196 95 K C 2.040 178.311 176.600 -0.548 0.000 1.084 95 K CA 0.012 56.075 56.287 -0.374 0.000 0.967 95 K CB 0.473 32.854 32.500 -0.198 0.000 0.950 95 K HN 0.169 nan 8.250 nan 0.000 0.512 96 L N 0.625 121.574 121.223 -0.456 0.000 2.554 96 L HA 0.095 4.450 4.340 0.025 0.000 0.225 96 L C -0.248 176.540 176.870 -0.136 0.000 1.104 96 L CA 0.074 54.736 54.840 -0.296 0.000 0.866 96 L CB -0.391 41.511 42.059 -0.261 0.000 1.047 96 L HN 0.308 nan 8.230 nan 0.000 0.468 97 H N -0.692 118.417 119.070 0.065 0.000 2.655 97 H HA -0.122 4.449 4.556 0.024 0.000 0.313 97 H C -0.091 175.373 175.328 0.226 0.000 1.141 97 H CA 0.222 56.349 56.048 0.132 0.000 1.138 97 H CB -2.209 27.628 29.762 0.125 0.000 1.446 97 H HN 0.063 nan 8.280 nan 0.000 0.415 98 V N 1.376 121.393 119.914 0.171 0.000 2.406 98 V HA 0.021 4.156 4.120 0.025 0.000 0.272 98 V C 1.049 177.101 176.094 -0.071 0.000 1.043 98 V CA -0.614 61.602 62.300 -0.140 0.000 0.915 98 V CB 1.749 33.353 31.823 -0.364 0.000 0.988 98 V HN 0.251 nan 8.190 nan 0.000 0.466 99 D N 8.778 129.130 120.400 -0.079 0.000 2.389 99 D HA 0.049 4.703 4.640 0.025 0.000 0.263 99 D C -1.018 174.898 176.300 -0.639 0.000 1.255 99 D CA -1.725 52.148 54.000 -0.212 0.000 0.914 99 D CB 1.430 42.206 40.800 -0.040 0.000 1.116 99 D HN 0.290 nan 8.370 nan 0.000 0.502 100 P HA -0.192 nan 4.420 nan 0.000 0.224 100 P C 0.944 177.698 177.300 -0.910 0.000 1.142 100 P CA 0.677 62.860 63.100 -1.530 0.000 0.778 100 P CB 0.431 31.434 31.700 -1.162 0.000 0.764 101 E N 0.777 120.673 120.200 -0.508 0.000 2.204 101 E HA -0.141 4.223 4.350 0.025 0.000 0.194 101 E C 1.726 178.189 176.600 -0.228 0.000 0.989 101 E CA 0.999 57.242 56.400 -0.262 0.000 0.824 101 E CB -0.828 28.788 29.700 -0.140 0.000 0.756 101 E HN 0.144 nan 8.360 nan 0.000 0.477 102 N N -0.228 118.284 118.700 -0.314 0.000 2.381 102 N HA -0.113 4.642 4.740 0.025 0.000 0.182 102 N C 1.001 176.480 175.510 -0.053 0.000 1.025 102 N CA 0.673 53.623 53.050 -0.167 0.000 0.888 102 N CB -0.177 38.236 38.487 -0.122 0.000 0.965 102 N HN 0.236 nan 8.380 nan 0.000 0.438 103 F N 1.523 121.401 119.950 -0.121 0.000 2.259 103 F HA 0.065 4.606 4.527 0.023 0.000 0.298 103 F C 2.316 178.066 175.800 -0.084 0.000 1.088 103 F CA 0.381 58.304 58.000 -0.128 0.000 1.358 103 F CB -0.606 38.279 39.000 -0.191 0.000 1.040 103 F HN -0.040 nan 8.300 nan 0.000 0.505 104 R N 0.123 120.661 120.500 0.064 0.000 2.073 104 R HA -0.050 4.305 4.340 0.025 0.000 0.229 104 R C 2.234 178.530 176.300 -0.006 0.000 1.120 104 R CA 0.996 57.111 56.100 0.026 0.000 0.967 104 R CB -0.606 29.686 30.300 -0.014 0.000 0.862 104 R HN 0.283 nan 8.270 nan 0.000 0.436 105 L N 0.398 121.570 121.223 -0.085 0.000 2.017 105 L HA -0.187 4.167 4.340 0.025 0.000 0.208 105 L C 2.362 179.187 176.870 -0.074 0.000 1.073 105 L CA 0.792 55.505 54.840 -0.212 0.000 0.745 105 L CB -0.433 41.350 42.059 -0.460 0.000 0.894 105 L HN 0.184 nan 8.230 nan 0.000 0.432 106 L N 0.229 121.459 121.223 0.013 0.000 2.141 106 L HA -0.031 4.324 4.340 0.025 0.000 0.209 106 L C 2.284 179.228 176.870 0.124 0.000 1.094 106 L CA 1.849 56.743 54.840 0.090 0.000 0.763 106 L CB -0.926 41.217 42.059 0.139 0.000 0.908 106 L HN 0.117 nan 8.230 nan 0.000 0.437 107 G N -0.747 108.137 108.800 0.141 0.000 2.404 107 G HA2 -0.278 3.697 3.960 0.025 0.000 0.215 107 G HA3 -0.278 3.697 3.960 0.025 0.000 0.215 107 G C 1.436 176.413 174.900 0.127 0.000 1.174 107 G CA 0.679 45.891 45.100 0.185 0.000 0.780 107 G HN 0.427 nan 8.290 nan 0.000 0.537 108 N N 0.324 119.082 118.700 0.097 0.000 2.244 108 N HA -0.071 4.684 4.740 0.025 0.000 0.183 108 N C 2.286 177.848 175.510 0.086 0.000 1.016 108 N CA 0.787 53.894 53.050 0.094 0.000 0.866 108 N CB -0.182 38.356 38.487 0.085 0.000 0.980 108 N HN 0.193 nan 8.380 nan 0.000 0.430 109 V N 1.189 121.156 119.914 0.088 0.000 2.427 109 V HA -0.137 3.997 4.120 0.025 0.000 0.248 109 V C 2.306 178.412 176.094 0.021 0.000 1.051 109 V CA 0.792 63.139 62.300 0.078 0.000 1.048 109 V CB -0.426 31.465 31.823 0.113 0.000 0.666 109 V HN 0.177 nan 8.190 nan 0.000 0.456 110 L N 0.119 121.352 121.223 0.017 0.000 2.046 110 L HA -0.110 4.245 4.340 0.025 0.000 0.208 110 L C 2.366 179.184 176.870 -0.086 0.000 1.077 110 L CA 1.862 56.676 54.840 -0.044 0.000 0.747 110 L CB -0.527 41.487 42.059 -0.075 0.000 0.896 110 L HN 0.139 nan 8.230 nan 0.000 0.432 111 V N -1.354 118.541 119.914 -0.033 0.000 2.343 111 V HA -0.352 3.783 4.120 0.025 0.000 0.247 111 V C 2.641 178.636 176.094 -0.165 0.000 1.051 111 V CA 1.853 64.121 62.300 -0.055 0.000 1.036 111 V CB -0.875 31.029 31.823 0.135 0.000 0.654 111 V HN 0.618 nan 8.190 nan 0.000 0.451 112 C N -0.700 118.561 119.300 -0.065 0.000 2.429 112 C HA -0.099 4.375 4.460 0.025 0.000 0.277 112 C C 2.759 177.689 174.990 -0.100 0.000 1.262 112 C CA 0.879 59.858 59.018 -0.065 0.000 1.733 112 C CB -0.782 26.942 27.740 -0.027 0.000 2.010 112 C HN 0.447 nan 8.230 nan 0.000 0.483 113 V N 0.727 120.581 119.914 -0.099 0.000 2.307 113 V HA -0.202 3.933 4.120 0.025 0.000 0.245 113 V C 2.339 178.379 176.094 -0.091 0.000 1.045 113 V CA 1.786 64.047 62.300 -0.065 0.000 1.024 113 V CB -0.615 31.163 31.823 -0.075 0.000 0.651 113 V HN 0.539 nan 8.190 nan 0.000 0.449 114 L N 0.096 121.180 121.223 -0.231 0.000 2.079 114 L HA -0.189 4.166 4.340 0.025 0.000 0.210 114 L C 2.691 179.306 176.870 -0.424 0.000 1.081 114 L CA 1.568 56.248 54.840 -0.267 0.000 0.752 114 L CB -0.730 40.983 42.059 -0.577 0.000 0.896 114 L HN 0.379 nan 8.230 nan 0.000 0.433 115 A N -1.314 121.057 122.820 -0.749 0.000 1.933 115 A HA -0.271 4.064 4.320 0.025 0.000 0.218 115 A C 2.244 179.801 177.584 -0.044 0.000 1.175 115 A CA 1.585 53.336 52.037 -0.476 0.000 0.628 115 A CB -0.849 18.009 19.000 -0.237 0.000 0.814 115 A HN 0.517 nan 8.150 nan 0.000 0.444 116 H N -2.348 116.651 119.070 -0.119 0.000 2.428 116 H HA -0.142 4.428 4.556 0.023 0.000 0.296 116 H C 2.004 177.300 175.328 -0.053 0.000 1.062 116 H CA 1.715 57.725 56.048 -0.062 0.000 1.350 116 H CB 0.060 29.782 29.762 -0.065 0.000 1.403 116 H HN 0.701 nan 8.280 nan 0.000 0.533 117 H N -0.794 118.138 119.070 -0.229 0.000 2.482 117 H HA -0.002 4.568 4.556 0.023 0.000 0.286 117 H C 0.874 175.861 175.328 -0.569 0.000 1.017 117 H CA 1.201 56.970 56.048 -0.465 0.000 1.322 117 H CB 0.004 29.441 29.762 -0.541 0.000 1.426 117 H HN 0.217 nan 8.280 nan 0.000 0.546 118 F N -0.850 119.000 119.950 -0.167 0.000 2.706 118 F HA 0.296 4.837 4.527 0.022 0.000 0.308 118 F C 1.883 177.652 175.800 -0.052 0.000 1.095 118 F CA 0.342 58.262 58.000 -0.133 0.000 1.244 118 F CB 0.365 39.362 39.000 -0.006 0.000 1.063 118 F HN 0.370 nan 8.300 nan 0.000 0.582 119 G N 2.154 111.011 108.800 0.094 0.000 2.614 119 G HA2 -0.472 3.503 3.960 0.025 0.000 0.303 119 G HA3 -0.472 3.503 3.960 0.025 0.000 0.303 119 G C 1.299 176.291 174.900 0.155 0.000 1.270 119 G CA 0.761 45.911 45.100 0.084 0.000 0.988 119 G HN 0.485 nan 8.290 nan 0.000 0.551 120 K N 0.630 121.092 120.400 0.103 0.000 2.286 120 K HA -0.111 4.224 4.320 0.025 0.000 0.203 120 K C 2.080 178.748 176.600 0.115 0.000 1.045 120 K CA 2.314 58.660 56.287 0.098 0.000 0.935 120 K CB -0.157 32.378 32.500 0.059 0.000 0.737 120 K HN 0.627 nan 8.250 nan 0.000 0.460 121 E N 0.209 120.497 120.200 0.147 0.000 2.204 121 E HA -0.135 4.229 4.350 0.025 0.000 0.194 121 E C -0.180 176.510 176.600 0.151 0.000 0.989 121 E CA 0.268 56.751 56.400 0.139 0.000 0.824 121 E CB 0.005 29.813 29.700 0.180 0.000 0.756 121 E HN 0.393 nan 8.360 nan 0.000 0.477 122 F N 2.722 122.706 119.950 0.056 0.000 2.659 122 F HA 0.083 4.621 4.527 0.018 0.000 0.360 122 F C 0.187 176.012 175.800 0.041 0.000 1.218 122 F CA -0.256 57.764 58.000 0.033 0.000 1.317 122 F CB -0.551 38.485 39.000 0.060 0.000 1.697 122 F HN -0.163 nan 8.300 nan 0.000 0.637 123 T N 1.266 115.743 114.554 -0.129 0.000 2.802 123 T HA 0.138 4.502 4.350 0.025 0.000 0.305 123 T C -1.557 173.018 174.700 -0.209 0.000 1.053 123 T CA -1.282 60.753 62.100 -0.109 0.000 1.058 123 T CB 0.916 69.739 68.868 -0.075 0.000 0.988 123 T HN 0.155 nan 8.240 nan 0.000 0.539 124 P HA -0.000 nan 4.420 nan 0.000 0.215 124 P C -1.482 175.744 177.300 -0.124 0.000 1.153 124 P CA 1.189 64.233 63.100 -0.094 0.000 0.853 124 P CB -1.060 30.619 31.700 -0.034 0.000 0.788 125 P HA -0.053 nan 4.420 nan 0.000 0.223 125 P C 1.320 178.545 177.300 -0.125 0.000 1.151 125 P CA 0.902 63.948 63.100 -0.091 0.000 0.787 125 P CB -0.279 31.383 31.700 -0.064 0.000 0.788 126 V N -0.286 119.502 119.914 -0.209 0.000 2.591 126 V HA -0.186 3.948 4.120 0.025 0.000 0.249 126 V C 2.632 178.546 176.094 -0.301 0.000 1.053 126 V CA 1.472 63.638 62.300 -0.223 0.000 1.068 126 V CB -1.020 30.628 31.823 -0.292 0.000 0.689 126 V HN 0.182 nan 8.190 nan 0.000 0.462 127 Q N 0.686 120.164 119.800 -0.537 0.000 1.990 127 Q HA -0.206 4.149 4.340 0.025 0.000 0.200 127 Q C 2.330 178.331 176.000 0.003 0.000 0.980 127 Q CA 2.102 57.692 55.803 -0.356 0.000 0.832 127 Q CB -0.340 28.276 28.738 -0.203 0.000 0.897 127 Q HN 0.544 nan 8.270 nan 0.000 0.427 128 A N 1.158 123.960 122.820 -0.030 0.000 1.903 128 A HA -0.260 4.075 4.320 0.025 0.000 0.219 128 A C 2.342 179.938 177.584 0.020 0.000 1.191 128 A CA 2.328 54.371 52.037 0.010 0.000 0.638 128 A CB -1.266 17.725 19.000 -0.014 0.000 0.823 128 A HN 0.634 nan 8.150 nan 0.000 0.451 129 A N -2.195 120.616 122.820 -0.015 0.000 1.933 129 A HA -0.077 4.257 4.320 0.025 0.000 0.218 129 A C 2.053 179.595 177.584 -0.072 0.000 1.175 129 A CA 1.581 53.580 52.037 -0.064 0.000 0.628 129 A CB -0.686 18.239 19.000 -0.123 0.000 0.814 129 A HN 0.607 nan 8.150 nan 0.000 0.444 130 Y N -0.002 120.314 120.300 0.027 0.000 2.516 130 Y HA -0.074 4.490 4.550 0.023 0.000 0.291 130 Y C 2.654 178.621 175.900 0.112 0.000 1.131 130 Y CA 1.187 59.345 58.100 0.097 0.000 1.281 130 Y CB 0.156 38.743 38.460 0.211 0.000 1.013 130 Y HN 0.339 nan 8.280 nan 0.000 0.554 131 Q N 0.276 120.209 119.800 0.222 0.000 2.083 131 Q HA -0.133 4.222 4.340 0.025 0.000 0.198 131 Q C 1.895 177.966 176.000 0.118 0.000 0.969 131 Q CA 1.129 57.032 55.803 0.167 0.000 0.838 131 Q CB -0.160 28.652 28.738 0.124 0.000 0.900 131 Q HN 0.475 nan 8.270 nan 0.000 0.436 132 K N 0.162 120.607 120.400 0.075 0.000 2.097 132 K HA -0.069 4.265 4.320 0.025 0.000 0.206 132 K C 2.202 178.831 176.600 0.048 0.000 1.049 132 K CA 1.033 57.348 56.287 0.047 0.000 0.933 132 K CB -0.017 32.494 32.500 0.019 0.000 0.717 132 K HN -0.032 nan 8.250 nan 0.000 0.442 133 V N 1.379 121.323 119.914 0.051 0.000 2.270 133 V HA -0.216 3.918 4.120 0.025 0.000 0.245 133 V C 2.366 178.560 176.094 0.166 0.000 1.043 133 V CA 1.921 64.261 62.300 0.068 0.000 1.014 133 V CB -0.456 31.370 31.823 0.005 0.000 0.645 133 V HN 0.251 nan 8.190 nan 0.000 0.447 134 V N -0.971 119.095 119.914 0.254 0.000 2.626 134 V HA -0.038 4.096 4.120 0.025 0.000 0.252 134 V C 2.361 178.533 176.094 0.130 0.000 1.067 134 V CA 1.726 64.208 62.300 0.304 0.000 1.081 134 V CB -1.108 30.923 31.823 0.346 0.000 0.686 134 V HN 0.369 nan 8.190 nan 0.000 0.468 135 A N 1.388 124.266 122.820 0.097 0.000 1.897 135 A HA 0.164 4.499 4.320 0.025 0.000 0.215 135 A C 2.367 179.962 177.584 0.018 0.000 1.181 135 A CA 1.605 53.674 52.037 0.054 0.000 0.620 135 A CB -1.371 17.661 19.000 0.053 0.000 0.821 135 A HN 0.655 nan 8.150 nan 0.000 0.443 136 G N -0.342 108.467 108.800 0.016 0.000 2.418 136 G HA2 -0.095 3.880 3.960 0.025 0.000 0.217 136 G HA3 -0.095 3.880 3.960 0.025 0.000 0.217 136 G C 1.498 176.368 174.900 -0.050 0.000 1.158 136 G CA 1.308 46.405 45.100 -0.006 0.000 0.771 136 G HN 0.305 nan 8.290 nan 0.000 0.545 137 V N 1.673 121.511 119.914 -0.126 0.000 2.261 137 V HA -0.132 4.003 4.120 0.025 0.000 0.246 137 V C 3.334 179.174 176.094 -0.425 0.000 1.047 137 V CA 2.052 64.111 62.300 -0.401 0.000 1.015 137 V CB -1.060 30.286 31.823 -0.795 0.000 0.642 137 V HN 0.453 nan 8.190 nan 0.000 0.446 138 A N -0.007 122.668 122.820 -0.242 0.000 1.972 138 A HA -0.273 4.062 4.320 0.025 0.000 0.219 138 A C 2.039 179.624 177.584 0.001 0.000 1.169 138 A CA 2.359 54.340 52.037 -0.094 0.000 0.635 138 A CB -0.855 18.178 19.000 0.056 0.000 0.810 138 A HN 0.650 nan 8.150 nan 0.000 0.446 139 N N -0.325 118.364 118.700 -0.018 0.000 2.171 139 N HA 0.021 4.775 4.740 0.025 0.000 0.184 139 N C 1.813 177.346 175.510 0.039 0.000 1.021 139 N CA 1.198 54.260 53.050 0.021 0.000 0.854 139 N CB -0.232 38.257 38.487 0.003 0.000 0.994 139 N HN 0.418 nan 8.380 nan 0.000 0.426 140 A N 0.084 122.903 122.820 -0.002 0.000 2.015 140 A HA -0.011 4.323 4.320 0.025 0.000 0.219 140 A C 1.992 179.634 177.584 0.098 0.000 1.163 140 A CA 0.857 52.935 52.037 0.069 0.000 0.646 140 A CB -0.464 18.627 19.000 0.152 0.000 0.806 140 A HN 0.256 nan 8.150 nan 0.000 0.448 141 L N -1.215 119.961 121.223 -0.078 0.000 2.313 141 L HA -0.013 4.342 4.340 0.025 0.000 0.214 141 L C 2.686 179.705 176.870 0.248 0.000 1.119 141 L CA 0.786 55.544 54.840 -0.136 0.000 0.809 141 L CB -0.109 41.466 42.059 -0.807 0.000 0.933 141 L HN 0.398 nan 8.230 nan 0.000 0.449 142 A N -2.020 120.972 122.820 0.286 0.000 2.178 142 A HA -0.143 4.192 4.320 0.025 0.000 0.211 142 A C 2.047 179.864 177.584 0.389 0.000 1.157 142 A CA 0.313 52.537 52.037 0.312 0.000 0.780 142 A CB -0.758 18.289 19.000 0.078 0.000 0.828 142 A HN 0.445 nan 8.150 nan 0.000 0.476 143 H N 0.072 119.268 119.070 0.211 0.000 2.457 143 H HA -0.041 4.530 4.556 0.025 0.000 0.297 143 H C 0.614 176.053 175.328 0.184 0.000 1.092 143 H CA 1.207 57.353 56.048 0.163 0.000 1.309 143 H CB 0.316 30.141 29.762 0.105 0.000 1.382 143 H HN 0.188 nan 8.280 nan 0.000 0.535 144 K N 0.301 120.779 120.400 0.129 0.000 2.397 144 K HA 0.040 4.375 4.320 0.025 0.000 0.202 144 K C -0.492 176.189 176.600 0.135 0.000 1.022 144 K CA -0.217 56.088 56.287 0.031 0.000 1.141 144 K CB -0.204 32.310 32.500 0.024 0.000 0.857 144 K HN 0.260 nan 8.250 nan 0.000 0.514 145 Y N 1.372 121.727 120.300 0.091 0.000 2.426 145 Y HA -0.006 4.560 4.550 0.026 0.000 0.344 145 Y C 1.190 177.146 175.900 0.094 0.000 1.256 145 Y CA 0.512 58.644 58.100 0.054 0.000 1.451 145 Y CB 0.547 39.025 38.460 0.030 0.000 1.342 145 Y HN 0.321 nan 8.280 nan 0.000 0.600 146 H N 0.000 119.137 119.070 0.112 0.000 2.539 146 H HA 0.000 4.571 4.556 0.025 0.000 0.296 146 H CA 0.000 56.087 56.048 0.066 0.000 1.023 146 H CB 0.000 29.769 29.762 0.012 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496