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 1hgb_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 0.000 175.985 176.094 -0.182 0.000 1.182 1 V CA 0.000 62.144 62.300 -0.260 0.000 1.235 1 V CB 0.000 31.722 31.823 -0.168 0.000 1.184 2 H N 2.683 121.725 119.070 -0.047 0.000 2.872 2 H HA 0.715 5.270 4.556 -0.001 0.000 0.273 2 H C -0.480 174.818 175.328 -0.050 0.000 1.205 2 H CA -0.290 55.732 56.048 -0.044 0.000 1.342 2 H CB 0.966 30.707 29.762 -0.034 0.000 1.469 2 H HN 0.548 nan 8.280 nan 0.000 0.487 3 L N 1.735 123.003 121.223 0.074 0.000 2.334 3 L HA 0.241 4.580 4.340 -0.000 0.000 0.275 3 L C 1.025 177.895 176.870 -0.000 0.000 1.036 3 L CA -0.240 54.600 54.840 0.000 0.000 0.807 3 L CB 1.667 43.697 42.059 -0.048 0.000 1.231 3 L HN 0.410 nan 8.230 nan 0.000 0.438 4 T N 3.609 118.151 114.554 -0.020 0.000 2.828 4 T HA 0.187 4.537 4.350 -0.000 0.000 0.290 4 T C -1.747 172.932 174.700 -0.035 0.000 1.019 4 T CA -0.795 61.290 62.100 -0.026 0.000 1.031 4 T CB 1.047 69.898 68.868 -0.028 0.000 1.001 4 T HN 0.493 nan 8.240 nan 0.000 0.531 5 P HA 0.081 nan 4.420 nan 0.000 0.227 5 P C 0.869 178.147 177.300 -0.037 0.000 1.161 5 P CA 0.694 63.775 63.100 -0.033 0.000 0.788 5 P CB 0.351 32.035 31.700 -0.027 0.000 0.822 6 E N 0.151 120.329 120.200 -0.036 0.000 2.371 6 E HA -0.060 4.289 4.350 -0.000 0.000 0.194 6 E C 1.904 178.471 176.600 -0.055 0.000 1.012 6 E CA 0.598 56.975 56.400 -0.038 0.000 0.860 6 E CB -0.384 29.297 29.700 -0.031 0.000 0.811 6 E HN 0.297 nan 8.360 nan 0.000 0.502 7 E N 0.213 120.376 120.200 -0.061 0.000 2.046 7 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 7 E C 1.731 178.260 176.600 -0.118 0.000 0.982 7 E CA 1.007 57.354 56.400 -0.089 0.000 0.800 7 E CB 0.082 29.735 29.700 -0.079 0.000 0.756 7 E HN 0.165 nan 8.360 nan 0.000 0.449 8 K N 0.664 121.009 120.400 -0.092 0.000 2.103 8 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 8 K C 2.293 178.842 176.600 -0.084 0.000 1.052 8 K CA 0.968 57.195 56.287 -0.100 0.000 0.945 8 K CB -0.564 31.893 32.500 -0.072 0.000 0.722 8 K HN -0.043 nan 8.250 nan 0.000 0.443 9 S N 1.650 117.314 115.700 -0.060 0.000 2.359 9 S HA -0.203 4.266 4.470 -0.000 0.000 0.222 9 S C 2.268 176.845 174.600 -0.038 0.000 1.038 9 S CA 1.783 59.960 58.200 -0.039 0.000 1.051 9 S CB -0.352 62.831 63.200 -0.030 0.000 0.944 9 S HN 0.457 nan 8.310 nan 0.000 0.433 10 A N 0.462 123.248 122.820 -0.056 0.000 1.968 10 A HA 0.109 4.428 4.320 -0.000 0.000 0.217 10 A C 2.387 179.934 177.584 -0.062 0.000 1.169 10 A CA 1.457 53.466 52.037 -0.048 0.000 0.638 10 A CB -0.942 18.024 19.000 -0.058 0.000 0.812 10 A HN 0.464 nan 8.150 nan 0.000 0.446 11 V N -0.888 118.918 119.914 -0.181 0.000 2.223 11 V HA -0.247 3.873 4.120 -0.000 0.000 0.244 11 V C 2.749 178.816 176.094 -0.044 0.000 1.045 11 V CA 2.608 64.685 62.300 -0.373 0.000 1.000 11 V CB -1.057 30.442 31.823 -0.540 0.000 0.635 11 V HN 0.590 nan 8.190 nan 0.000 0.445 12 T N -0.358 114.180 114.554 -0.027 0.000 2.699 12 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 12 T C 1.825 176.604 174.700 0.131 0.000 1.036 12 T CA 1.825 63.968 62.100 0.071 0.000 1.147 12 T CB -0.336 68.540 68.868 0.013 0.000 0.862 12 T HN 0.565 nan 8.240 nan 0.000 0.446 13 A N 0.100 122.965 122.820 0.075 0.000 2.067 13 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 13 A C 2.104 179.729 177.584 0.068 0.000 1.158 13 A CA 1.140 53.215 52.037 0.063 0.000 0.661 13 A CB -0.419 18.598 19.000 0.029 0.000 0.801 13 A HN 0.509 nan 8.150 nan 0.000 0.452 14 L N -2.330 118.958 121.223 0.109 0.000 2.298 14 L HA 0.158 4.498 4.340 -0.000 0.000 0.209 14 L C 2.016 178.925 176.870 0.065 0.000 1.084 14 L CA 0.853 55.690 54.840 -0.005 0.000 0.816 14 L CB -0.450 41.634 42.059 0.042 0.000 0.967 14 L HN 0.623 nan 8.230 nan 0.000 0.460 15 W N 0.547 121.882 121.300 0.059 0.000 2.374 15 W HA -0.132 4.528 4.660 0.000 0.000 0.288 15 W C 1.920 178.474 176.519 0.059 0.000 1.218 15 W CA 1.085 58.489 57.345 0.099 0.000 1.245 15 W CB -0.143 29.427 29.460 0.184 0.000 1.126 15 W HN 0.390 nan 8.180 nan 0.000 0.545 16 G N 0.926 109.843 108.800 0.195 0.000 2.503 16 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.221 16 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.221 16 G C 1.439 176.347 174.900 0.015 0.000 1.131 16 G CA 0.990 46.142 45.100 0.088 0.000 0.756 16 G HN 0.283 nan 8.290 nan 0.000 0.572 17 K N 0.154 120.565 120.400 0.019 0.000 2.426 17 K HA 0.186 4.506 4.320 -0.000 0.000 0.193 17 K C 0.779 177.414 176.600 0.058 0.000 1.028 17 K CA -0.073 56.261 56.287 0.079 0.000 1.047 17 K CB 0.633 33.256 32.500 0.205 0.000 0.821 17 K HN 0.327 nan 8.250 nan 0.000 0.513 18 V N 1.326 121.151 119.914 -0.149 0.000 2.488 18 V HA 0.208 4.328 4.120 -0.000 0.000 0.277 18 V C -0.376 175.509 176.094 -0.348 0.000 1.046 18 V CA -0.905 61.192 62.300 -0.339 0.000 0.986 18 V CB 0.942 32.303 31.823 -0.771 0.000 0.989 18 V HN 0.093 nan 8.190 nan 0.000 0.475 19 N N 4.950 123.489 118.700 -0.267 0.000 2.439 19 N HA 0.170 4.909 4.740 -0.000 0.000 0.243 19 N C 0.552 175.943 175.510 -0.199 0.000 1.088 19 N CA 0.048 52.998 53.050 -0.167 0.000 0.940 19 N CB 1.288 39.730 38.487 -0.075 0.000 1.180 19 N HN 0.587 nan 8.380 nan 0.000 0.505 20 V N 3.142 122.936 119.914 -0.199 0.000 2.626 20 V HA -0.167 3.952 4.120 -0.000 0.000 0.252 20 V C 1.282 177.327 176.094 -0.080 0.000 1.067 20 V CA 1.386 63.585 62.300 -0.167 0.000 1.081 20 V CB -0.447 31.304 31.823 -0.120 0.000 0.686 20 V HN 0.583 nan 8.190 nan 0.000 0.468 21 D N 0.573 120.937 120.400 -0.060 0.000 2.104 21 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 21 D C 2.189 178.473 176.300 -0.027 0.000 0.994 21 D CA 1.877 55.858 54.000 -0.032 0.000 0.830 21 D CB -0.064 40.720 40.800 -0.027 0.000 0.959 21 D HN 0.777 nan 8.370 nan 0.000 0.452 22 E N -0.416 119.765 120.200 -0.030 0.000 2.415 22 E HA 0.051 4.400 4.350 -0.000 0.000 0.197 22 E C 1.775 178.368 176.600 -0.012 0.000 1.007 22 E CA 0.138 56.528 56.400 -0.017 0.000 0.890 22 E CB 0.151 29.846 29.700 -0.010 0.000 0.891 22 E HN 0.031 nan 8.360 nan 0.000 0.496 23 V N 1.606 121.496 119.914 -0.039 0.000 2.488 23 V HA -0.067 4.052 4.120 -0.000 0.000 0.246 23 V C 2.357 178.427 176.094 -0.041 0.000 1.046 23 V CA 1.942 64.210 62.300 -0.053 0.000 1.053 23 V CB -0.301 31.426 31.823 -0.159 0.000 0.679 23 V HN 0.512 nan 8.190 nan 0.000 0.458 24 G N 0.061 108.839 108.800 -0.037 0.000 2.414 24 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.215 24 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.215 24 G C 1.625 176.524 174.900 -0.001 0.000 1.188 24 G CA 0.914 46.009 45.100 -0.009 0.000 0.783 24 G HN 0.559 nan 8.290 nan 0.000 0.537 25 G N 0.358 109.156 108.800 -0.003 0.000 2.402 25 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.216 25 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.216 25 G C 1.595 176.493 174.900 -0.004 0.000 1.162 25 G CA 1.176 46.277 45.100 0.002 0.000 0.777 25 G HN 0.501 nan 8.290 nan 0.000 0.539 26 E N 0.437 120.634 120.200 -0.006 0.000 2.150 26 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 26 E C 2.576 179.169 176.600 -0.012 0.000 0.985 26 E CA 1.230 57.626 56.400 -0.006 0.000 0.814 26 E CB -0.217 29.489 29.700 0.010 0.000 0.752 26 E HN 0.339 nan 8.360 nan 0.000 0.466 27 A N 0.082 122.896 122.820 -0.010 0.000 1.861 27 A HA -0.026 4.294 4.320 -0.000 0.000 0.212 27 A C 2.077 179.663 177.584 0.003 0.000 1.199 27 A CA 0.923 52.955 52.037 -0.009 0.000 0.613 27 A CB -0.675 18.314 19.000 -0.019 0.000 0.846 27 A HN 0.342 nan 8.150 nan 0.000 0.446 28 L N 0.236 121.462 121.223 0.005 0.000 2.046 28 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 28 L C 2.422 179.271 176.870 -0.036 0.000 1.077 28 L CA 2.079 56.917 54.840 -0.004 0.000 0.747 28 L CB -0.847 41.213 42.059 0.001 0.000 0.896 28 L HN 0.348 nan 8.230 nan 0.000 0.432 29 G N -0.929 107.854 108.800 -0.028 0.000 2.480 29 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 29 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 29 G C 1.752 176.627 174.900 -0.042 0.000 1.200 29 G CA 0.834 45.914 45.100 -0.034 0.000 0.782 29 G HN 0.340 nan 8.290 nan 0.000 0.554 30 R N -0.551 119.924 120.500 -0.043 0.000 2.127 30 R HA -0.024 4.316 4.340 -0.000 0.000 0.238 30 R C 2.494 178.753 176.300 -0.068 0.000 1.134 30 R CA 1.006 57.066 56.100 -0.066 0.000 0.975 30 R CB -0.411 29.849 30.300 -0.067 0.000 0.865 30 R HN 0.380 nan 8.270 nan 0.000 0.447 31 L N 0.349 121.567 121.223 -0.008 0.000 2.046 31 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 31 L C 1.692 178.558 176.870 -0.006 0.000 1.077 31 L CA 1.657 56.533 54.840 0.061 0.000 0.747 31 L CB -0.274 41.840 42.059 0.091 0.000 0.896 31 L HN 0.083 nan 8.230 nan 0.000 0.432 32 L N -1.445 119.762 121.223 -0.027 0.000 2.141 32 L HA -0.116 4.223 4.340 -0.000 0.000 0.209 32 L C 2.308 179.128 176.870 -0.082 0.000 1.094 32 L CA 1.188 56.011 54.840 -0.028 0.000 0.763 32 L CB -0.745 41.309 42.059 -0.009 0.000 0.908 32 L HN 0.109 nan 8.230 nan 0.000 0.437 33 V N -1.957 117.892 119.914 -0.109 0.000 2.379 33 V HA -0.126 3.994 4.120 -0.000 0.000 0.243 33 V C 2.230 178.186 176.094 -0.230 0.000 1.035 33 V CA 1.095 63.317 62.300 -0.131 0.000 1.035 33 V CB -0.076 31.682 31.823 -0.108 0.000 0.673 33 V HN 0.185 nan 8.190 nan 0.000 0.457 34 V N -1.467 118.230 119.914 -0.361 0.000 2.591 34 V HA -0.075 4.045 4.120 -0.000 0.000 0.249 34 V C 0.721 176.215 176.094 -1.000 0.000 1.053 34 V CA 1.210 63.104 62.300 -0.675 0.000 1.068 34 V CB -0.579 30.731 31.823 -0.854 0.000 0.689 34 V HN 0.611 nan 8.190 nan 0.000 0.462 35 Y N -0.933 119.070 120.300 -0.496 0.000 2.658 35 Y HA 0.413 4.963 4.550 0.000 0.000 0.362 35 Y C -1.856 173.430 175.900 -1.024 0.000 1.017 35 Y CA -3.168 54.200 58.100 -1.221 0.000 1.134 35 Y CB 0.326 38.111 38.460 -1.125 0.000 1.144 35 Y HN 0.135 nan 8.280 nan 0.000 0.655 36 P HA -0.248 nan 4.420 nan 0.000 0.218 36 P C 1.315 178.616 177.300 0.002 0.000 1.152 36 P CA 2.349 65.385 63.100 -0.108 0.000 0.857 36 P CB -0.050 31.691 31.700 0.069 0.000 0.787 37 W N -0.297 121.069 121.300 0.110 0.000 2.364 37 W HA -0.158 4.502 4.660 0.001 0.000 0.281 37 W C 1.805 178.381 176.519 0.095 0.000 1.219 37 W CA 1.506 58.891 57.345 0.067 0.000 1.220 37 W CB -2.659 26.834 29.460 0.056 0.000 1.127 37 W HN -0.037 nan 8.180 nan 0.000 0.556 38 T N -1.066 113.461 114.554 -0.045 0.000 2.881 38 T HA -0.257 4.093 4.350 -0.000 0.000 0.270 38 T C 1.536 176.430 174.700 0.322 0.000 1.068 38 T CA 1.689 63.927 62.100 0.229 0.000 1.131 38 T CB -0.747 68.208 68.868 0.145 0.000 0.871 38 T HN 0.480 nan 8.240 nan 0.000 0.479 39 Q N 1.486 121.396 119.800 0.183 0.000 2.197 39 Q HA -0.207 4.132 4.340 -0.000 0.000 0.207 39 Q C 2.531 178.537 176.000 0.011 0.000 0.984 39 Q CA 1.677 57.600 55.803 0.201 0.000 0.869 39 Q CB -0.579 28.227 28.738 0.114 0.000 0.906 39 Q HN 0.776 nan 8.270 nan 0.000 0.426 40 R N 0.457 120.866 120.500 -0.152 0.000 2.196 40 R HA -0.234 4.105 4.340 -0.000 0.000 0.259 40 R C 1.445 177.431 176.300 -0.525 0.000 1.154 40 R CA 2.240 58.087 56.100 -0.423 0.000 0.976 40 R CB -1.155 28.730 30.300 -0.691 0.000 0.888 40 R HN 0.286 nan 8.270 nan 0.000 0.453 41 F N -0.199 119.490 119.950 -0.434 0.000 2.811 41 F HA 0.211 4.737 4.527 -0.002 0.000 0.301 41 F C 0.552 175.721 175.800 -1.052 0.000 1.151 41 F CA 0.028 57.565 58.000 -0.772 0.000 1.412 41 F CB 0.175 38.596 39.000 -0.965 0.000 1.113 41 F HN -0.098 nan 8.300 nan 0.000 0.579 42 F N -0.195 119.651 119.950 -0.173 0.000 2.818 42 F HA 0.241 4.767 4.527 -0.001 0.000 0.369 42 F C 1.311 177.015 175.800 -0.160 0.000 1.327 42 F CA -1.150 56.565 58.000 -0.475 0.000 1.211 42 F CB -0.729 37.738 39.000 -0.889 0.000 1.036 42 F HN 0.011 nan 8.300 nan 0.000 0.510 43 E N -0.291 119.925 120.200 0.027 0.000 2.150 43 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 43 E C 2.072 178.759 176.600 0.146 0.000 0.985 43 E CA 1.441 57.884 56.400 0.072 0.000 0.814 43 E CB -0.267 29.441 29.700 0.014 0.000 0.752 43 E HN 0.386 nan 8.360 nan 0.000 0.466 44 S N 0.193 116.005 115.700 0.187 0.000 2.507 44 S HA -0.075 4.394 4.470 -0.000 0.000 0.235 44 S C 1.468 176.317 174.600 0.414 0.000 0.988 44 S CA 0.224 58.577 58.200 0.256 0.000 0.944 44 S CB -0.399 62.955 63.200 0.257 0.000 0.762 44 S HN 0.159 nan 8.310 nan 0.000 0.526 45 F N 2.436 122.450 119.950 0.106 0.000 2.558 45 F HA 0.389 4.917 4.527 0.000 0.000 0.298 45 F C 2.002 177.836 175.800 0.058 0.000 1.119 45 F CA -0.150 57.903 58.000 0.089 0.000 1.451 45 F CB -0.603 38.464 39.000 0.112 0.000 1.091 45 F HN 0.538 nan 8.300 nan 0.000 0.563 46 G N 0.005 108.947 108.800 0.236 0.000 2.464 46 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 46 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 46 G C -0.850 174.119 174.900 0.116 0.000 1.186 46 G CA -0.355 44.824 45.100 0.133 0.000 1.010 46 G HN 0.214 nan 8.290 nan 0.000 0.585 47 D N 1.268 121.716 120.400 0.080 0.000 2.348 47 D HA 0.437 5.076 4.640 -0.000 0.000 0.259 47 D C 1.320 177.659 176.300 0.065 0.000 1.296 47 D CA 0.190 54.226 54.000 0.060 0.000 0.931 47 D CB -0.158 40.666 40.800 0.040 0.000 1.067 47 D HN 0.514 nan 8.370 nan 0.000 0.503 48 L N 2.825 124.089 121.223 0.067 0.000 3.069 48 L HA 0.114 4.454 4.340 -0.000 0.000 0.271 48 L C 2.001 178.895 176.870 0.039 0.000 1.201 48 L CA -0.145 54.733 54.840 0.062 0.000 1.015 48 L CB 0.057 42.168 42.059 0.088 0.000 1.371 48 L HN 0.376 nan 8.230 nan 0.000 0.574 49 S N -1.258 114.462 115.700 0.034 0.000 2.493 49 S HA -0.035 4.435 4.470 -0.000 0.000 0.243 49 S C 0.812 175.420 174.600 0.014 0.000 0.991 49 S CA 0.768 58.982 58.200 0.024 0.000 0.957 49 S CB -0.538 62.675 63.200 0.022 0.000 0.756 49 S HN 0.395 nan 8.310 nan 0.000 0.521 50 T N 1.001 115.562 114.554 0.011 0.000 2.883 50 T HA 0.497 4.846 4.350 -0.000 0.000 0.296 50 T C -2.578 172.119 174.700 -0.005 0.000 1.117 50 T CA -1.483 60.617 62.100 0.001 0.000 1.006 50 T CB 1.864 70.733 68.868 0.001 0.000 1.191 50 T HN -0.212 nan 8.240 nan 0.000 0.508 51 P HA -0.062 nan 4.420 nan 0.000 0.216 51 P C 0.873 178.161 177.300 -0.019 0.000 1.153 51 P CA 1.166 64.250 63.100 -0.026 0.000 0.848 51 P CB 0.146 31.825 31.700 -0.035 0.000 0.787 52 D N -0.134 120.257 120.400 -0.014 0.000 2.123 52 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 52 D C 2.023 178.321 176.300 -0.003 0.000 0.976 52 D CA 1.359 55.352 54.000 -0.011 0.000 0.831 52 D CB -0.592 40.202 40.800 -0.011 0.000 0.974 52 D HN 0.080 nan 8.370 nan 0.000 0.469 53 A N 1.099 123.921 122.820 0.002 0.000 1.978 53 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 53 A C 2.523 180.119 177.584 0.020 0.000 1.170 53 A CA 1.204 53.248 52.037 0.012 0.000 0.636 53 A CB -0.551 18.460 19.000 0.018 0.000 0.810 53 A HN 0.143 nan 8.150 nan 0.000 0.448 54 V N -0.701 119.223 119.914 0.016 0.000 2.331 54 V HA -0.172 3.948 4.120 -0.000 0.000 0.242 54 V C 2.584 178.684 176.094 0.010 0.000 1.034 54 V CA 1.605 63.918 62.300 0.021 0.000 1.027 54 V CB -0.635 31.193 31.823 0.008 0.000 0.667 54 V HN 0.434 nan 8.190 nan 0.000 0.457 55 M N 1.101 120.698 119.600 -0.005 0.000 2.073 55 M HA -0.111 4.369 4.480 -0.000 0.000 0.258 55 M C 2.086 178.381 176.300 -0.008 0.000 1.070 55 M CA 2.200 57.493 55.300 -0.011 0.000 1.103 55 M CB -1.787 30.801 32.600 -0.020 0.000 1.321 55 M HN 0.430 nan 8.290 nan 0.000 0.405 56 G N 0.058 108.854 108.800 -0.007 0.000 3.181 56 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.219 56 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.219 56 G C 0.497 175.393 174.900 -0.007 0.000 1.182 56 G CA -0.215 44.879 45.100 -0.009 0.000 0.791 56 G HN 0.412 nan 8.290 nan 0.000 0.537 57 N N 1.334 120.035 118.700 0.001 0.000 2.420 57 N HA 0.124 4.864 4.740 -0.000 0.000 0.262 57 N C -1.253 174.243 175.510 -0.023 0.000 1.144 57 N CA -1.830 51.221 53.050 0.001 0.000 0.952 57 N CB 2.209 40.720 38.487 0.040 0.000 1.081 57 N HN -0.020 nan 8.380 nan 0.000 0.480 58 P HA -0.069 nan 4.420 nan 0.000 0.226 58 P C 0.499 177.723 177.300 -0.128 0.000 1.153 58 P CA 0.896 63.955 63.100 -0.068 0.000 0.777 58 P CB 0.500 32.162 31.700 -0.063 0.000 0.794 59 K N -0.397 119.868 120.400 -0.224 0.000 2.305 59 K HA 0.061 4.381 4.320 -0.000 0.000 0.199 59 K C 1.994 178.326 176.600 -0.447 0.000 1.047 59 K CA 0.459 56.413 56.287 -0.554 0.000 0.976 59 K CB -0.458 31.387 32.500 -1.091 0.000 0.765 59 K HN 0.119 nan 8.250 nan 0.000 0.474 60 V N 1.550 121.427 119.914 -0.062 0.000 2.379 60 V HA -0.148 3.972 4.120 -0.000 0.000 0.243 60 V C 2.026 178.175 176.094 0.090 0.000 1.035 60 V CA 1.464 63.857 62.300 0.156 0.000 1.035 60 V CB -0.204 31.685 31.823 0.110 0.000 0.673 60 V HN 0.235 nan 8.190 nan 0.000 0.457 61 K N 0.360 120.775 120.400 0.025 0.000 2.152 61 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 61 K C 2.095 178.708 176.600 0.022 0.000 1.048 61 K CA 1.507 57.802 56.287 0.014 0.000 0.933 61 K CB -0.304 32.192 32.500 -0.008 0.000 0.721 61 K HN 0.490 nan 8.250 nan 0.000 0.447 62 A N 0.011 122.844 122.820 0.022 0.000 1.975 62 A HA -0.116 4.203 4.320 -0.000 0.000 0.215 62 A C 1.840 179.478 177.584 0.090 0.000 1.170 62 A CA 1.159 53.214 52.037 0.031 0.000 0.656 62 A CB -0.418 18.577 19.000 -0.009 0.000 0.821 62 A HN 0.317 nan 8.150 nan 0.000 0.449 63 H N -0.400 118.712 119.070 0.069 0.000 2.372 63 H HA 0.089 4.644 4.556 -0.001 0.000 0.301 63 H C 2.176 177.572 175.328 0.114 0.000 1.065 63 H CA 1.668 57.808 56.048 0.154 0.000 1.364 63 H CB -0.461 29.491 29.762 0.318 0.000 1.406 63 H HN 0.317 nan 8.280 nan 0.000 0.521 64 G N 0.859 109.705 108.800 0.077 0.000 2.529 64 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.219 64 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.219 64 G C 1.643 176.542 174.900 -0.002 0.000 1.177 64 G CA 1.090 46.204 45.100 0.023 0.000 0.773 64 G HN 0.390 nan 8.290 nan 0.000 0.573 65 K N 0.346 120.749 120.400 0.006 0.000 2.063 65 K HA -0.087 4.232 4.320 -0.000 0.000 0.208 65 K C 2.669 179.281 176.600 0.020 0.000 1.048 65 K CA 1.325 57.620 56.287 0.013 0.000 0.928 65 K CB -0.120 32.388 32.500 0.013 0.000 0.713 65 K HN 0.225 nan 8.250 nan 0.000 0.442 66 K N 0.536 120.926 120.400 -0.017 0.000 2.026 66 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 66 K C 2.197 178.805 176.600 0.013 0.000 1.048 66 K CA 1.206 57.484 56.287 -0.014 0.000 0.929 66 K CB -0.372 32.089 32.500 -0.065 0.000 0.713 66 K HN -0.015 nan 8.250 nan 0.000 0.439 67 V N 2.316 122.200 119.914 -0.050 0.000 2.261 67 V HA -0.238 3.881 4.120 -0.000 0.000 0.246 67 V C 2.459 178.655 176.094 0.171 0.000 1.047 67 V CA 1.424 63.751 62.300 0.045 0.000 1.015 67 V CB -0.409 31.414 31.823 0.001 0.000 0.642 67 V HN 0.267 nan 8.190 nan 0.000 0.446 68 L N 0.511 121.824 121.223 0.150 0.000 2.042 68 L HA -0.131 4.208 4.340 -0.000 0.000 0.210 68 L C 2.578 179.653 176.870 0.341 0.000 1.076 68 L CA 2.472 57.458 54.840 0.244 0.000 0.749 68 L CB -1.880 40.258 42.059 0.133 0.000 0.893 68 L HN 0.478 nan 8.230 nan 0.000 0.432 69 G N -0.834 108.098 108.800 0.221 0.000 2.421 69 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 69 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 69 G C 1.739 176.787 174.900 0.245 0.000 1.171 69 G CA 0.930 46.158 45.100 0.213 0.000 0.775 69 G HN 0.501 nan 8.290 nan 0.000 0.543 70 A N 0.286 123.244 122.820 0.230 0.000 1.898 70 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 70 A C 2.167 179.972 177.584 0.368 0.000 1.181 70 A CA 1.564 53.742 52.037 0.235 0.000 0.620 70 A CB -0.561 18.583 19.000 0.241 0.000 0.819 70 A HN 0.377 nan 8.150 nan 0.000 0.442 71 F N 1.083 121.196 119.950 0.271 0.000 2.046 71 F HA -0.190 4.336 4.527 -0.001 0.000 0.297 71 F C 2.730 178.663 175.800 0.223 0.000 1.123 71 F CA 1.935 60.079 58.000 0.240 0.000 1.199 71 F CB -0.705 38.375 39.000 0.134 0.000 0.972 71 F HN 0.240 nan 8.300 nan 0.000 0.474 72 S N -0.477 115.636 115.700 0.688 0.000 2.407 72 S HA -0.349 4.121 4.470 -0.000 0.000 0.235 72 S C 1.828 176.635 174.600 0.345 0.000 1.036 72 S CA 2.173 60.772 58.200 0.665 0.000 1.013 72 S CB -0.893 62.725 63.200 0.697 0.000 0.820 72 S HN 0.735 nan 8.310 nan 0.000 0.476 73 D N -0.639 119.909 120.400 0.246 0.000 2.249 73 D HA 0.096 4.736 4.640 -0.000 0.000 0.205 73 D C 2.020 178.409 176.300 0.149 0.000 0.962 73 D CA 1.103 55.205 54.000 0.171 0.000 0.860 73 D CB -0.785 40.081 40.800 0.109 0.000 0.955 73 D HN 0.420 nan 8.370 nan 0.000 0.505 74 G N 0.341 109.174 108.800 0.055 0.000 2.471 74 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.219 74 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.219 74 G C 1.605 176.528 174.900 0.038 0.000 1.125 74 G CA 0.212 45.335 45.100 0.037 0.000 0.775 74 G HN 0.332 nan 8.290 nan 0.000 0.548 75 L N 0.431 121.621 121.223 -0.056 0.000 2.275 75 L HA -0.011 4.329 4.340 -0.000 0.000 0.215 75 L C 3.154 180.005 176.870 -0.031 0.000 1.119 75 L CA 0.726 55.501 54.840 -0.109 0.000 0.790 75 L CB -0.132 41.807 42.059 -0.200 0.000 0.919 75 L HN 0.320 nan 8.230 nan 0.000 0.443 76 A N -1.202 121.632 122.820 0.024 0.000 2.067 76 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 76 A C 1.080 178.494 177.584 -0.283 0.000 1.156 76 A CA 0.627 52.574 52.037 -0.151 0.000 0.683 76 A CB -0.381 18.440 19.000 -0.299 0.000 0.808 76 A HN 0.599 nan 8.150 nan 0.000 0.455 77 H N -1.185 117.840 119.070 -0.075 0.000 2.674 77 H HA 0.252 4.807 4.556 -0.000 0.000 0.235 77 H C 0.387 175.672 175.328 -0.072 0.000 1.330 77 H CA -0.861 55.143 56.048 -0.073 0.000 1.052 77 H CB 0.196 29.904 29.762 -0.089 0.000 1.954 77 H HN 0.133 nan 8.280 nan 0.000 0.566 78 L N 2.471 123.715 121.223 0.034 0.000 2.103 78 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 78 L C 1.718 178.580 176.870 -0.013 0.000 1.080 78 L CA 2.270 57.098 54.840 -0.019 0.000 0.764 78 L CB -0.866 41.161 42.059 -0.053 0.000 0.890 78 L HN 0.610 nan 8.230 nan 0.000 0.435 79 D N -2.211 118.192 120.400 0.005 0.000 2.384 79 D HA -0.161 4.479 4.640 -0.000 0.000 0.222 79 D C 1.064 177.365 176.300 0.002 0.000 0.976 79 D CA 0.876 54.880 54.000 0.007 0.000 0.915 79 D CB -0.353 40.453 40.800 0.010 0.000 0.896 79 D HN 0.524 nan 8.370 nan 0.000 0.523 80 N N 0.056 118.758 118.700 0.003 0.000 2.658 80 N HA -0.005 4.735 4.740 -0.000 0.000 0.238 80 N C 0.390 175.875 175.510 -0.043 0.000 1.495 80 N CA -0.133 52.903 53.050 -0.024 0.000 0.883 80 N CB 0.018 38.497 38.487 -0.013 0.000 1.463 80 N HN 0.046 nan 8.380 nan 0.000 0.531 81 L N 0.703 121.913 121.223 -0.022 0.000 2.127 81 L HA -0.139 4.200 4.340 -0.000 0.000 0.211 81 L C 2.332 179.266 176.870 0.107 0.000 1.089 81 L CA 1.297 56.178 54.840 0.068 0.000 0.757 81 L CB -0.133 41.928 42.059 0.002 0.000 0.899 81 L HN 0.294 nan 8.230 nan 0.000 0.434 82 K N -0.162 120.220 120.400 -0.030 0.000 2.062 82 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 82 K C 2.196 178.791 176.600 -0.008 0.000 1.051 82 K CA 1.152 57.406 56.287 -0.056 0.000 0.941 82 K CB -0.367 31.974 32.500 -0.265 0.000 0.719 82 K HN 0.372 nan 8.250 nan 0.000 0.440 83 G N 0.783 109.549 108.800 -0.056 0.000 2.404 83 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.215 83 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.215 83 G C 1.480 176.289 174.900 -0.152 0.000 1.174 83 G CA 1.235 46.293 45.100 -0.070 0.000 0.780 83 G HN 0.194 nan 8.290 nan 0.000 0.537 84 T N 1.043 115.432 114.554 -0.276 0.000 2.665 84 T HA -0.136 4.213 4.350 -0.000 0.000 0.268 84 T C 1.835 176.157 174.700 -0.630 0.000 1.035 84 T CA 1.300 63.044 62.100 -0.594 0.000 1.151 84 T CB -0.320 68.043 68.868 -0.842 0.000 0.862 84 T HN 0.237 nan 8.240 nan 0.000 0.438 85 F N 0.808 120.671 119.950 -0.145 0.000 2.765 85 F HA 0.483 5.010 4.527 0.001 0.000 0.302 85 F C 2.175 177.958 175.800 -0.029 0.000 1.111 85 F CA -0.439 57.499 58.000 -0.104 0.000 1.359 85 F CB -0.687 38.223 39.000 -0.150 0.000 1.097 85 F HN 0.090 nan 8.300 nan 0.000 0.577 86 A N 0.593 123.469 122.820 0.094 0.000 1.896 86 A HA -0.340 3.979 4.320 -0.000 0.000 0.220 86 A C 2.393 180.029 177.584 0.087 0.000 1.206 86 A CA 3.002 55.103 52.037 0.106 0.000 0.647 86 A CB -1.437 17.598 19.000 0.059 0.000 0.828 86 A HN 0.418 nan 8.150 nan 0.000 0.455 87 T N -2.198 112.384 114.554 0.046 0.000 2.904 87 T HA 0.076 4.426 4.350 -0.000 0.000 0.267 87 T C 1.802 176.557 174.700 0.091 0.000 1.059 87 T CA 1.206 63.333 62.100 0.045 0.000 1.137 87 T CB -0.395 68.479 68.868 0.011 0.000 0.879 87 T HN 0.286 nan 8.240 nan 0.000 0.467 88 L N 0.961 122.265 121.223 0.134 0.000 2.217 88 L HA -0.002 4.337 4.340 -0.000 0.000 0.211 88 L C 3.101 180.155 176.870 0.306 0.000 1.107 88 L CA 0.865 55.855 54.840 0.249 0.000 0.783 88 L CB -0.516 41.705 42.059 0.271 0.000 0.919 88 L HN 0.366 nan 8.230 nan 0.000 0.442 89 S N 0.285 116.112 115.700 0.212 0.000 2.344 89 S HA -0.216 4.254 4.470 -0.000 0.000 0.217 89 S C 1.782 176.474 174.600 0.153 0.000 1.033 89 S CA 1.697 60.042 58.200 0.241 0.000 1.017 89 S CB -0.119 63.225 63.200 0.241 0.000 0.941 89 S HN 0.493 nan 8.310 nan 0.000 0.430 90 E N 0.815 121.066 120.200 0.085 0.000 2.130 90 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 90 E C 2.152 178.746 176.600 -0.009 0.000 0.998 90 E CA 1.340 57.749 56.400 0.015 0.000 0.806 90 E CB -0.463 29.248 29.700 0.019 0.000 0.738 90 E HN 0.462 nan 8.360 nan 0.000 0.459 91 L N 1.087 122.334 121.223 0.041 0.000 1.961 91 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 91 L C 2.135 178.972 176.870 -0.055 0.000 1.072 91 L CA 2.118 56.951 54.840 -0.011 0.000 0.749 91 L CB -0.666 41.397 42.059 0.007 0.000 0.889 91 L HN 0.027 nan 8.230 nan 0.000 0.432 92 H N -1.728 117.359 119.070 0.029 0.000 2.460 92 H HA -0.197 4.359 4.556 -0.000 0.000 0.297 92 H C 2.314 177.620 175.328 -0.036 0.000 1.103 92 H CA 1.730 57.841 56.048 0.105 0.000 1.292 92 H CB -0.421 29.582 29.762 0.401 0.000 1.376 92 H HN 0.613 nan 8.280 nan 0.000 0.531 93 C N 0.110 119.257 119.300 -0.255 0.000 2.739 93 C HA -0.063 4.397 4.460 -0.000 0.000 0.285 93 C C 2.332 177.154 174.990 -0.279 0.000 1.301 93 C CA 0.803 59.416 59.018 -0.674 0.000 1.700 93 C CB -0.398 26.660 27.740 -1.136 0.000 2.147 93 C HN 0.493 nan 8.230 nan 0.000 0.510 94 D N 0.214 120.483 120.400 -0.217 0.000 2.219 94 D HA -0.038 4.602 4.640 -0.000 0.000 0.205 94 D C 2.265 178.407 176.300 -0.264 0.000 0.970 94 D CA 1.024 54.953 54.000 -0.118 0.000 0.851 94 D CB -0.165 40.632 40.800 -0.004 0.000 0.943 94 D HN 0.521 nan 8.370 nan 0.000 0.488 95 K N -0.365 119.835 120.400 -0.334 0.000 2.273 95 K HA 0.228 4.547 4.320 -0.000 0.000 0.206 95 K C 2.085 178.379 176.600 -0.510 0.000 1.072 95 K CA 0.066 56.140 56.287 -0.355 0.000 0.953 95 K CB 0.194 32.588 32.500 -0.177 0.000 1.043 95 K HN 0.126 nan 8.250 nan 0.000 0.477 96 L N 0.504 121.510 121.223 -0.363 0.000 2.341 96 L HA 0.051 4.391 4.340 -0.000 0.000 0.214 96 L C -0.102 176.715 176.870 -0.089 0.000 1.115 96 L CA 0.324 55.041 54.840 -0.205 0.000 0.820 96 L CB -0.563 41.395 42.059 -0.168 0.000 0.944 96 L HN 0.325 nan 8.230 nan 0.000 0.452 97 H N -1.015 118.098 119.070 0.071 0.000 2.741 97 H HA -0.111 4.444 4.556 -0.001 0.000 0.305 97 H C -0.061 175.398 175.328 0.219 0.000 1.169 97 H CA 0.169 56.286 56.048 0.115 0.000 1.144 97 H CB -2.172 27.651 29.762 0.101 0.000 1.397 97 H HN 0.091 nan 8.280 nan 0.000 0.409 98 V N 1.504 121.555 119.914 0.227 0.000 2.488 98 V HA 0.022 4.142 4.120 -0.000 0.000 0.277 98 V C 1.044 177.168 176.094 0.049 0.000 1.046 98 V CA -0.322 61.970 62.300 -0.014 0.000 0.986 98 V CB 1.683 33.380 31.823 -0.211 0.000 0.989 98 V HN 0.293 nan 8.190 nan 0.000 0.475 99 D N 7.209 127.583 120.400 -0.043 0.000 2.371 99 D HA 0.158 4.797 4.640 -0.000 0.000 0.256 99 D C -1.564 174.396 176.300 -0.567 0.000 1.193 99 D CA -1.894 52.017 54.000 -0.150 0.000 0.881 99 D CB 1.776 42.582 40.800 0.009 0.000 1.143 99 D HN 0.209 nan 8.370 nan 0.000 0.473 100 P HA -0.168 nan 4.420 nan 0.000 0.218 100 P C 0.890 177.802 177.300 -0.648 0.000 1.146 100 P CA 0.947 63.428 63.100 -1.031 0.000 0.813 100 P CB 0.257 31.522 31.700 -0.724 0.000 0.778 101 E N 0.026 119.997 120.200 -0.382 0.000 2.265 101 E HA -0.183 4.166 4.350 -0.000 0.000 0.196 101 E C 1.455 177.943 176.600 -0.187 0.000 0.996 101 E CA 1.379 57.658 56.400 -0.202 0.000 0.832 101 E CB -1.002 28.633 29.700 -0.108 0.000 0.756 101 E HN 0.292 nan 8.360 nan 0.000 0.491 102 N N -0.895 117.627 118.700 -0.297 0.000 2.120 102 N HA -0.122 4.617 4.740 -0.000 0.000 0.188 102 N C 1.131 176.596 175.510 -0.074 0.000 1.024 102 N CA 1.339 54.276 53.050 -0.188 0.000 0.852 102 N CB -0.222 38.121 38.487 -0.241 0.000 1.003 102 N HN 0.141 nan 8.380 nan 0.000 0.424 103 F N 1.192 121.090 119.950 -0.087 0.000 2.161 103 F HA -0.072 4.454 4.527 -0.000 0.000 0.300 103 F C 2.264 178.024 175.800 -0.067 0.000 1.089 103 F CA 0.880 58.825 58.000 -0.090 0.000 1.282 103 F CB -0.724 38.192 39.000 -0.140 0.000 1.010 103 F HN -0.043 nan 8.300 nan 0.000 0.485 104 R N -0.027 120.521 120.500 0.080 0.000 2.092 104 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 104 R C 2.280 178.578 176.300 -0.004 0.000 1.119 104 R CA 0.844 56.962 56.100 0.029 0.000 0.970 104 R CB -0.508 29.786 30.300 -0.010 0.000 0.864 104 R HN 0.294 nan 8.270 nan 0.000 0.440 105 L N 0.182 121.368 121.223 -0.061 0.000 2.093 105 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 105 L C 2.229 179.083 176.870 -0.027 0.000 1.085 105 L CA 0.644 55.389 54.840 -0.160 0.000 0.755 105 L CB -0.288 41.561 42.059 -0.349 0.000 0.904 105 L HN 0.219 nan 8.230 nan 0.000 0.435 106 L N 0.026 121.269 121.223 0.034 0.000 2.056 106 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 106 L C 2.356 179.260 176.870 0.056 0.000 1.078 106 L CA 2.032 56.916 54.840 0.073 0.000 0.749 106 L CB -1.030 41.096 42.059 0.111 0.000 0.901 106 L HN 0.126 nan 8.230 nan 0.000 0.433 107 G N -0.624 108.214 108.800 0.065 0.000 2.442 107 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.219 107 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.219 107 G C 1.432 176.369 174.900 0.061 0.000 1.141 107 G CA 0.965 46.104 45.100 0.066 0.000 0.763 107 G HN 0.459 nan 8.290 nan 0.000 0.554 108 N N 0.134 118.874 118.700 0.066 0.000 2.216 108 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 108 N C 2.355 177.914 175.510 0.082 0.000 1.017 108 N CA 0.870 53.969 53.050 0.083 0.000 0.861 108 N CB -0.348 38.191 38.487 0.086 0.000 0.986 108 N HN 0.200 nan 8.380 nan 0.000 0.428 109 V N 1.444 121.411 119.914 0.089 0.000 2.343 109 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 109 V C 2.340 178.439 176.094 0.008 0.000 1.051 109 V CA 1.008 63.351 62.300 0.072 0.000 1.036 109 V CB -0.516 31.365 31.823 0.098 0.000 0.654 109 V HN 0.194 nan 8.190 nan 0.000 0.451 110 L N -0.018 121.199 121.223 -0.009 0.000 2.046 110 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 110 L C 2.320 179.132 176.870 -0.098 0.000 1.077 110 L CA 1.792 56.591 54.840 -0.069 0.000 0.747 110 L CB -0.500 41.488 42.059 -0.119 0.000 0.896 110 L HN 0.112 nan 8.230 nan 0.000 0.432 111 V N -1.252 118.643 119.914 -0.033 0.000 2.626 111 V HA -0.305 3.814 4.120 -0.000 0.000 0.252 111 V C 2.544 178.562 176.094 -0.127 0.000 1.067 111 V CA 1.666 63.956 62.300 -0.017 0.000 1.081 111 V CB -0.546 31.378 31.823 0.169 0.000 0.686 111 V HN 0.649 nan 8.190 nan 0.000 0.468 112 C N -1.113 118.153 119.300 -0.058 0.000 2.466 112 C HA -0.064 4.396 4.460 -0.000 0.000 0.278 112 C C 2.688 177.622 174.990 -0.092 0.000 1.288 112 C CA 0.579 59.563 59.018 -0.056 0.000 1.722 112 C CB -0.641 27.086 27.740 -0.022 0.000 2.017 112 C HN 0.425 nan 8.230 nan 0.000 0.488 113 V N 1.277 121.139 119.914 -0.085 0.000 2.255 113 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 113 V C 2.386 178.438 176.094 -0.069 0.000 1.051 113 V CA 1.995 64.276 62.300 -0.033 0.000 1.018 113 V CB -0.712 31.092 31.823 -0.031 0.000 0.641 113 V HN 0.541 nan 8.190 nan 0.000 0.445 114 L N -0.015 121.065 121.223 -0.239 0.000 2.042 114 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 114 L C 2.723 179.275 176.870 -0.530 0.000 1.076 114 L CA 1.755 56.370 54.840 -0.375 0.000 0.749 114 L CB -0.842 40.836 42.059 -0.636 0.000 0.893 114 L HN 0.386 nan 8.230 nan 0.000 0.432 115 A N -1.238 121.120 122.820 -0.769 0.000 1.898 115 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 115 A C 2.216 179.794 177.584 -0.009 0.000 1.181 115 A CA 1.581 53.392 52.037 -0.377 0.000 0.620 115 A CB -0.956 18.003 19.000 -0.068 0.000 0.819 115 A HN 0.532 nan 8.150 nan 0.000 0.442 116 H N -1.765 117.237 119.070 -0.115 0.000 2.265 116 H HA -0.261 4.295 4.556 -0.000 0.000 0.295 116 H C 2.153 177.441 175.328 -0.066 0.000 1.084 116 H CA 2.239 58.246 56.048 -0.069 0.000 1.261 116 H CB -0.220 29.494 29.762 -0.078 0.000 1.360 116 H HN 0.770 nan 8.280 nan 0.000 0.487 117 H N -1.249 117.658 119.070 -0.272 0.000 2.363 117 H HA -0.094 4.462 4.556 -0.001 0.000 0.301 117 H C 1.709 176.690 175.328 -0.578 0.000 1.074 117 H CA 1.510 57.259 56.048 -0.498 0.000 1.354 117 H CB 0.113 29.566 29.762 -0.516 0.000 1.397 117 H HN 0.254 nan 8.280 nan 0.000 0.516 118 F N 0.157 120.135 119.950 0.048 0.000 2.664 118 F HA 0.151 4.677 4.527 -0.001 0.000 0.296 118 F C 2.016 177.870 175.800 0.090 0.000 1.125 118 F CA 0.613 58.656 58.000 0.072 0.000 1.444 118 F CB -0.100 38.957 39.000 0.094 0.000 1.114 118 F HN 0.423 nan 8.300 nan 0.000 0.576 119 G N 0.943 109.851 108.800 0.180 0.000 2.651 119 G HA2 -0.535 3.425 3.960 -0.000 0.000 0.315 119 G HA3 -0.535 3.425 3.960 -0.000 0.000 0.315 119 G C 1.213 176.243 174.900 0.216 0.000 1.258 119 G CA 0.941 46.134 45.100 0.154 0.000 1.002 119 G HN 0.284 nan 8.290 nan 0.000 0.551 120 K N 0.768 121.264 120.400 0.160 0.000 2.286 120 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 120 K C 2.303 179.001 176.600 0.164 0.000 1.045 120 K CA 2.270 58.640 56.287 0.139 0.000 0.935 120 K CB -0.163 32.395 32.500 0.097 0.000 0.737 120 K HN 0.562 nan 8.250 nan 0.000 0.460 121 E N -1.182 119.153 120.200 0.225 0.000 2.371 121 E HA -0.070 4.279 4.350 -0.000 0.000 0.194 121 E C -0.516 176.235 176.600 0.251 0.000 1.012 121 E CA -0.026 56.509 56.400 0.226 0.000 0.860 121 E CB 0.174 30.052 29.700 0.296 0.000 0.811 121 E HN 0.202 nan 8.360 nan 0.000 0.502 122 F N 2.546 122.580 119.950 0.139 0.000 2.541 122 F HA 0.112 4.638 4.527 -0.001 0.000 0.351 122 F C 0.197 176.055 175.800 0.097 0.000 1.209 122 F CA -0.437 57.633 58.000 0.117 0.000 1.277 122 F CB -0.114 38.976 39.000 0.150 0.000 1.632 122 F HN -0.224 nan 8.300 nan 0.000 0.619 123 T N 1.985 116.509 114.554 -0.050 0.000 2.868 123 T HA 0.248 4.597 4.350 -0.000 0.000 0.292 123 T C -1.636 172.964 174.700 -0.166 0.000 1.028 123 T CA -1.579 60.486 62.100 -0.059 0.000 1.059 123 T CB 1.369 70.222 68.868 -0.025 0.000 0.991 123 T HN 0.178 nan 8.240 nan 0.000 0.531 124 P HA -0.105 nan 4.420 nan 0.000 0.217 124 P C -1.448 175.784 177.300 -0.113 0.000 1.162 124 P CA 1.622 64.676 63.100 -0.077 0.000 0.901 124 P CB -1.117 30.569 31.700 -0.025 0.000 0.793 125 P HA -0.123 nan 4.420 nan 0.000 0.216 125 P C 1.494 178.716 177.300 -0.129 0.000 1.150 125 P CA 1.208 64.256 63.100 -0.088 0.000 0.837 125 P CB -0.479 31.185 31.700 -0.061 0.000 0.786 126 V N -0.125 119.672 119.914 -0.195 0.000 2.379 126 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 126 V C 2.741 178.610 176.094 -0.375 0.000 1.044 126 V CA 1.799 63.951 62.300 -0.246 0.000 1.036 126 V CB -1.350 30.325 31.823 -0.246 0.000 0.664 126 V HN 0.170 nan 8.190 nan 0.000 0.453 127 Q N 0.373 119.784 119.800 -0.648 0.000 2.096 127 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 127 Q C 2.266 178.218 176.000 -0.080 0.000 0.982 127 Q CA 2.160 57.654 55.803 -0.516 0.000 0.850 127 Q CB -0.319 28.240 28.738 -0.299 0.000 0.901 127 Q HN 0.602 nan 8.270 nan 0.000 0.422 128 A N 1.173 123.938 122.820 -0.093 0.000 1.869 128 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 128 A C 2.381 179.951 177.584 -0.022 0.000 1.203 128 A CA 2.375 54.391 52.037 -0.034 0.000 0.638 128 A CB -1.401 17.572 19.000 -0.045 0.000 0.831 128 A HN 0.628 nan 8.150 nan 0.000 0.450 129 A N -1.817 120.964 122.820 -0.065 0.000 1.892 129 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 129 A C 2.136 179.651 177.584 -0.114 0.000 1.188 129 A CA 1.885 53.852 52.037 -0.116 0.000 0.631 129 A CB -0.889 17.997 19.000 -0.190 0.000 0.822 129 A HN 0.619 nan 8.150 nan 0.000 0.447 130 Y N 0.027 120.325 120.300 -0.002 0.000 2.293 130 Y HA -0.172 4.377 4.550 -0.001 0.000 0.291 130 Y C 2.830 178.777 175.900 0.080 0.000 1.137 130 Y CA 1.603 59.748 58.100 0.075 0.000 1.202 130 Y CB -0.121 38.461 38.460 0.203 0.000 0.990 130 Y HN 0.327 nan 8.280 nan 0.000 0.537 131 Q N 0.444 120.366 119.800 0.202 0.000 2.084 131 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 131 Q C 2.080 178.127 176.000 0.079 0.000 0.978 131 Q CA 1.417 57.302 55.803 0.136 0.000 0.844 131 Q CB -0.320 28.474 28.738 0.093 0.000 0.898 131 Q HN 0.483 nan 8.270 nan 0.000 0.426 132 K N -0.061 120.359 120.400 0.034 0.000 2.057 132 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 132 K C 2.210 178.795 176.600 -0.025 0.000 1.049 132 K CA 1.214 57.492 56.287 -0.014 0.000 0.931 132 K CB -0.044 32.429 32.500 -0.045 0.000 0.714 132 K HN -0.008 nan 8.250 nan 0.000 0.440 133 V N 1.277 121.188 119.914 -0.005 0.000 2.237 133 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 133 V C 2.380 178.505 176.094 0.051 0.000 1.046 133 V CA 2.025 64.320 62.300 -0.008 0.000 1.007 133 V CB -0.708 31.126 31.823 0.018 0.000 0.638 133 V HN 0.240 nan 8.190 nan 0.000 0.445 134 V N -0.293 119.729 119.914 0.180 0.000 2.453 134 V HA -0.228 3.892 4.120 -0.000 0.000 0.252 134 V C 2.456 178.589 176.094 0.065 0.000 1.068 134 V CA 2.076 64.493 62.300 0.196 0.000 1.070 134 V CB -1.620 30.318 31.823 0.192 0.000 0.664 134 V HN 0.417 nan 8.190 nan 0.000 0.461 135 A N 1.516 124.354 122.820 0.030 0.000 1.855 135 A HA 0.090 4.410 4.320 -0.000 0.000 0.215 135 A C 2.487 180.035 177.584 -0.060 0.000 1.191 135 A CA 1.987 54.018 52.037 -0.010 0.000 0.613 135 A CB -1.642 17.352 19.000 -0.010 0.000 0.829 135 A HN 0.707 nan 8.150 nan 0.000 0.442 136 G N -0.356 108.390 108.800 -0.089 0.000 2.513 136 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 136 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 136 G C 1.540 176.322 174.900 -0.197 0.000 1.160 136 G CA 1.539 46.555 45.100 -0.140 0.000 0.767 136 G HN 0.337 nan 8.290 nan 0.000 0.571 137 V N 1.634 121.389 119.914 -0.265 0.000 2.261 137 V HA -0.146 3.973 4.120 -0.000 0.000 0.246 137 V C 3.363 179.221 176.094 -0.392 0.000 1.047 137 V CA 2.129 64.134 62.300 -0.491 0.000 1.015 137 V CB -1.126 30.351 31.823 -0.576 0.000 0.642 137 V HN 0.522 nan 8.190 nan 0.000 0.446 138 A N 0.598 123.307 122.820 -0.186 0.000 1.884 138 A HA -0.339 3.981 4.320 -0.000 0.000 0.219 138 A C 2.044 179.607 177.584 -0.036 0.000 1.197 138 A CA 2.652 54.658 52.037 -0.052 0.000 0.637 138 A CB -0.915 18.106 19.000 0.034 0.000 0.827 138 A HN 0.610 nan 8.150 nan 0.000 0.450 139 N N 0.100 118.765 118.700 -0.060 0.000 2.084 139 N HA -0.081 4.659 4.740 -0.000 0.000 0.190 139 N C 1.870 177.368 175.510 -0.019 0.000 1.030 139 N CA 1.786 54.819 53.050 -0.028 0.000 0.849 139 N CB -0.672 37.782 38.487 -0.054 0.000 1.012 139 N HN 0.497 nan 8.380 nan 0.000 0.423 140 A N 0.743 123.494 122.820 -0.115 0.000 1.902 140 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 140 A C 2.287 179.864 177.584 -0.012 0.000 1.181 140 A CA 0.909 52.901 52.037 -0.074 0.000 0.623 140 A CB -0.720 18.218 19.000 -0.104 0.000 0.818 140 A HN 0.246 nan 8.150 nan 0.000 0.443 141 L N -1.160 119.927 121.223 -0.226 0.000 2.291 141 L HA -0.105 4.235 4.340 -0.000 0.000 0.214 141 L C 2.743 179.666 176.870 0.088 0.000 1.120 141 L CA 0.810 55.468 54.840 -0.303 0.000 0.799 141 L CB -0.218 41.218 42.059 -1.037 0.000 0.925 141 L HN 0.460 nan 8.230 nan 0.000 0.446 142 A N -1.958 120.973 122.820 0.184 0.000 2.147 142 A HA -0.139 4.180 4.320 -0.000 0.000 0.211 142 A C 2.092 179.861 177.584 0.308 0.000 1.160 142 A CA 0.170 52.325 52.037 0.198 0.000 0.781 142 A CB -0.668 18.345 19.000 0.021 0.000 0.842 142 A HN 0.436 nan 8.150 nan 0.000 0.475 143 H N 0.803 119.977 119.070 0.173 0.000 2.431 143 H HA -0.110 4.445 4.556 -0.001 0.000 0.297 143 H C 0.420 175.869 175.328 0.202 0.000 1.115 143 H CA 1.623 57.760 56.048 0.148 0.000 1.277 143 H CB 0.247 30.059 29.762 0.084 0.000 1.372 143 H HN 0.233 nan 8.280 nan 0.000 0.516 144 K N 0.460 120.927 120.400 0.111 0.000 2.397 144 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 144 K C -0.497 176.228 176.600 0.208 0.000 1.022 144 K CA -0.307 56.001 56.287 0.036 0.000 1.141 144 K CB -0.358 32.168 32.500 0.044 0.000 0.857 144 K HN 0.202 nan 8.250 nan 0.000 0.514 145 Y N 2.082 122.448 120.300 0.111 0.000 2.497 145 Y HA 0.021 4.572 4.550 0.001 0.000 0.334 145 Y C 1.168 177.147 175.900 0.132 0.000 1.199 145 Y CA 0.212 58.379 58.100 0.111 0.000 1.425 145 Y CB 0.373 38.869 38.460 0.061 0.000 1.291 145 Y HN 0.313 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.129 119.070 0.098 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.081 56.048 0.056 0.000 1.023 146 H CB 0.000 29.769 29.762 0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496