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 3ghb_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKPGGSLRL TcVASGFTFS DVWLNWVRQA PGKGLEWVGR DATA SEQUENCE ITDGGTTDYA ASVKGRFTIS RDDSKNTLYL QLKTEDTAVY ScTTDGFIMM DATA SEQUENCE DVWGKGTTVT VSSASTKGPS VFPLAPCSRS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYTcNVNH DATA SEQUENCE KPSNTKVDKR VELKTPT 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.656 176.600 0.093 0.000 1.382 1 E CA 0.000 56.433 56.400 0.055 0.000 0.976 1 E CB 0.000 29.727 29.700 0.045 0.000 0.812 2 V N 2.524 122.494 119.914 0.094 0.000 2.394 2 V HA 0.455 4.575 4.120 0.000 0.000 0.282 2 V C 0.001 176.171 176.094 0.126 0.000 1.031 2 V CA 0.124 62.512 62.300 0.147 0.000 0.881 2 V CB 1.159 32.999 31.823 0.029 0.000 0.982 2 V HN 0.629 nan 8.190 nan 0.000 0.451 3 Q N 5.017 124.945 119.800 0.214 0.000 2.633 3 Q HA 0.770 5.110 4.340 0.000 0.000 0.289 3 Q C -2.196 173.929 176.000 0.207 0.000 0.940 3 Q CA -1.045 54.853 55.803 0.159 0.000 0.785 3 Q CB 2.383 31.183 28.738 0.104 0.000 1.467 3 Q HN 0.507 nan 8.270 nan 0.000 0.401 4 L N 1.223 122.529 121.223 0.139 0.000 2.410 4 L HA 0.769 5.109 4.340 0.000 0.000 0.270 4 L C -1.242 175.672 176.870 0.074 0.000 0.983 4 L CA -1.167 53.740 54.840 0.112 0.000 0.822 4 L CB 2.500 44.612 42.059 0.088 0.000 1.285 4 L HN 0.529 nan 8.230 nan 0.000 0.409 5 V N 2.754 122.698 119.914 0.049 0.000 2.482 5 V HA 0.367 4.487 4.120 0.000 0.000 0.295 5 V C -0.436 175.694 176.094 0.060 0.000 1.026 5 V CA -0.701 61.632 62.300 0.054 0.000 0.856 5 V CB 1.839 33.687 31.823 0.040 0.000 1.001 5 V HN 0.741 nan 8.190 nan 0.000 0.424 6 E N 3.699 123.960 120.200 0.102 0.000 2.222 6 E HA 0.816 5.166 4.350 0.000 0.000 0.272 6 E C -0.547 176.137 176.600 0.141 0.000 0.982 6 E CA -0.636 55.860 56.400 0.160 0.000 0.842 6 E CB 2.302 32.170 29.700 0.280 0.000 1.144 6 E HN 0.623 nan 8.360 nan 0.000 0.397 7 S N -1.153 114.631 115.700 0.139 0.000 2.625 7 S HA 0.738 5.208 4.470 0.000 0.000 0.271 7 S C 0.531 175.176 174.600 0.075 0.000 1.161 7 S CA -0.324 57.932 58.200 0.094 0.000 0.820 7 S CB 1.442 64.681 63.200 0.066 0.000 1.137 7 S HN 1.182 nan 8.310 nan 0.000 0.470 8 G N -0.403 108.422 108.800 0.042 0.000 2.231 8 G HA2 0.073 4.033 3.960 0.000 0.000 0.206 8 G HA3 0.073 4.033 3.960 0.000 0.000 0.206 8 G C 0.637 175.524 174.900 -0.022 0.000 0.996 8 G CA 0.021 45.124 45.100 0.005 0.000 0.645 8 G HN 1.559 nan 8.290 nan 0.000 0.498 9 G N 0.102 108.903 108.800 0.002 0.000 2.554 9 G HA2 0.669 4.629 3.960 0.000 0.000 0.238 9 G HA3 0.669 4.629 3.960 0.000 0.000 0.238 9 G C 0.554 175.460 174.900 0.010 0.000 1.259 9 G CA 0.921 46.019 45.100 -0.003 0.000 0.843 9 G HN 1.626 nan 8.290 nan 0.000 0.582 10 G N -0.603 108.204 108.800 0.012 0.000 2.342 10 G HA2 0.495 4.455 3.960 0.000 0.000 0.297 10 G HA3 0.495 4.455 3.960 0.000 0.000 0.297 10 G C -1.682 173.247 174.900 0.049 0.000 1.313 10 G CA -0.799 44.321 45.100 0.033 0.000 0.830 10 G HN 1.061 nan 8.290 nan 0.000 0.506 11 L N 0.599 121.866 121.223 0.073 0.000 2.305 11 L HA 0.770 5.110 4.340 0.000 0.000 0.281 11 L C -0.331 176.565 176.870 0.043 0.000 1.085 11 L CA -0.351 54.545 54.840 0.094 0.000 0.813 11 L CB 1.227 43.382 42.059 0.159 0.000 1.157 11 L HN 0.476 nan 8.230 nan 0.000 0.436 12 V N 4.324 124.252 119.914 0.024 0.000 2.841 12 V HA 0.507 4.627 4.120 0.000 0.000 0.310 12 V C -0.376 175.714 176.094 -0.008 0.000 1.090 12 V CA -1.207 61.091 62.300 -0.003 0.000 0.930 12 V CB 1.926 33.733 31.823 -0.026 0.000 1.014 12 V HN 0.589 nan 8.190 nan 0.000 0.425 13 K N 2.557 122.947 120.400 -0.015 0.000 2.237 13 K HA 0.391 4.711 4.320 0.000 0.000 0.270 13 K C -2.592 173.997 176.600 -0.017 0.000 1.015 13 K CA -1.812 54.462 56.287 -0.022 0.000 0.949 13 K CB 0.768 33.254 32.500 -0.023 0.000 0.976 13 K HN 0.346 nan 8.250 nan 0.000 0.472 14 P HA -0.043 nan 4.420 nan 0.000 0.266 14 P C 0.668 177.962 177.300 -0.009 0.000 1.195 14 P CA 0.900 63.995 63.100 -0.009 0.000 0.768 14 P CB 0.397 32.089 31.700 -0.013 0.000 0.838 15 G N 1.309 110.108 108.800 -0.003 0.000 2.199 15 G HA2 -0.169 3.792 3.960 0.000 0.000 0.254 15 G HA3 -0.169 3.792 3.960 0.000 0.000 0.254 15 G C 0.654 175.547 174.900 -0.012 0.000 0.982 15 G CA -0.080 45.016 45.100 -0.006 0.000 0.632 15 G HN 0.887 nan 8.290 nan 0.000 0.529 16 G N -0.264 108.526 108.800 -0.017 0.000 2.563 16 G HA2 0.731 4.691 3.960 0.000 0.000 0.283 16 G HA3 0.731 4.691 3.960 0.000 0.000 0.283 16 G C 0.296 175.170 174.900 -0.045 0.000 1.309 16 G CA 0.869 45.951 45.100 -0.030 0.000 1.022 16 G HN 1.707 nan 8.290 nan 0.000 0.501 17 S N -1.785 113.875 115.700 -0.066 0.000 2.599 17 S HA 0.780 5.250 4.470 0.000 0.000 0.287 17 S C -1.259 173.263 174.600 -0.131 0.000 1.105 17 S CA -0.744 57.394 58.200 -0.104 0.000 0.899 17 S CB 2.104 65.246 63.200 -0.096 0.000 1.100 17 S HN 1.095 nan 8.310 nan 0.000 0.482 18 L N 0.622 121.727 121.223 -0.196 0.000 2.545 18 L HA 0.639 4.979 4.340 0.000 0.000 0.258 18 L C -1.141 175.569 176.870 -0.267 0.000 0.942 18 L CA -0.380 54.337 54.840 -0.205 0.000 0.855 18 L CB 2.232 44.161 42.059 -0.218 0.000 1.374 18 L HN 0.993 nan 8.230 nan 0.000 0.411 19 R N 4.270 124.649 120.500 -0.202 0.000 2.437 19 R HA 0.763 5.103 4.340 0.000 0.000 0.310 19 R C -1.670 174.538 176.300 -0.154 0.000 0.955 19 R CA -0.634 55.350 56.100 -0.193 0.000 0.851 19 R CB 1.085 31.316 30.300 -0.114 0.000 1.161 19 R HN 0.743 nan 8.270 nan 0.000 0.446 20 L N 2.674 123.763 121.223 -0.224 0.000 2.334 20 L HA 0.549 4.889 4.340 0.000 0.000 0.275 20 L C -0.053 176.871 176.870 0.089 0.000 1.036 20 L CA -0.825 53.929 54.840 -0.144 0.000 0.807 20 L CB 2.131 43.951 42.059 -0.398 0.000 1.231 20 L HN 0.637 nan 8.230 nan 0.000 0.438 21 T N 0.414 115.079 114.554 0.185 0.000 2.887 21 T HA 0.384 4.734 4.350 0.000 0.000 0.288 21 T C -1.145 173.686 174.700 0.219 0.000 1.021 21 T CA -0.403 61.804 62.100 0.179 0.000 1.000 21 T CB 1.877 70.805 68.868 0.100 0.000 1.034 21 T HN 0.686 nan 8.240 nan 0.000 0.467 22 c N 3.699 122.353 118.600 0.089 0.000 2.442 22 c HA 0.721 5.291 4.570 0.000 0.000 0.335 22 c C -0.863 173.161 174.090 -0.111 0.000 1.134 22 c CA -0.370 55.965 56.329 0.011 0.000 1.344 22 c CB -0.791 41.645 42.510 -0.122 0.000 1.956 22 c HN 0.720 nan 8.230 nan 0.000 0.438 23 V N 6.186 126.044 119.914 -0.093 0.000 2.407 23 V HA 0.739 4.859 4.120 0.000 0.000 0.278 23 V C 0.842 176.866 176.094 -0.116 0.000 1.037 23 V CA 0.094 62.298 62.300 -0.161 0.000 0.900 23 V CB 1.264 33.015 31.823 -0.119 0.000 0.983 23 V HN 1.107 nan 8.190 nan 0.000 0.459 24 A N 4.326 127.015 122.820 -0.218 0.000 2.294 24 A HA 0.985 5.305 4.320 0.000 0.000 0.330 24 A C 0.031 177.500 177.584 -0.191 0.000 1.133 24 A CA -0.192 51.786 52.037 -0.097 0.000 0.836 24 A CB 1.426 20.404 19.000 -0.037 0.000 1.190 24 A HN 1.254 nan 8.150 nan 0.000 0.492 25 S N -1.141 114.511 115.700 -0.081 0.000 2.552 25 S HA 0.640 5.110 4.470 0.000 0.000 0.272 25 S C 0.269 174.914 174.600 0.074 0.000 1.150 25 S CA 0.217 58.365 58.200 -0.086 0.000 0.849 25 S CB 0.931 64.115 63.200 -0.027 0.000 1.113 25 S HN 2.673 nan 8.310 nan 0.000 0.458 26 G N 0.321 109.146 108.800 0.042 0.000 2.195 26 G HA2 -0.059 3.901 3.960 0.000 0.000 0.246 26 G HA3 -0.059 3.901 3.960 0.000 0.000 0.246 26 G C -0.201 174.864 174.900 0.275 0.000 0.984 26 G CA 0.638 45.836 45.100 0.163 0.000 0.633 26 G HN 2.057 nan 8.290 nan 0.000 0.525 27 F N -1.823 118.150 119.950 0.038 0.000 2.711 27 F HA 0.733 5.260 4.527 0.000 0.000 0.313 27 F C -0.115 175.730 175.800 0.075 0.000 1.141 27 F CA -1.015 57.010 58.000 0.041 0.000 0.941 27 F CB 0.487 39.503 39.000 0.027 0.000 1.349 27 F HN -0.006 nan 8.300 nan 0.000 0.464 28 T N 3.308 117.942 114.554 0.134 0.000 2.840 28 T HA 0.066 4.416 4.350 0.000 0.000 0.276 28 T C 0.748 175.490 174.700 0.070 0.000 0.912 28 T CA 0.122 62.257 62.100 0.057 0.000 1.116 28 T CB -0.534 68.393 68.868 0.099 0.000 0.895 28 T HN 0.585 nan 8.240 nan 0.000 0.570 29 F N 3.838 123.617 119.950 -0.285 0.000 2.065 29 F HA -0.228 4.299 4.527 0.000 0.000 0.298 29 F C 2.596 178.401 175.800 0.008 0.000 1.112 29 F CA 2.231 60.100 58.000 -0.220 0.000 1.212 29 F CB -0.581 38.247 39.000 -0.288 0.000 0.975 29 F HN 0.580 nan 8.300 nan 0.000 0.476 30 S N -0.828 114.916 115.700 0.073 0.000 2.462 30 S HA -0.226 4.244 4.470 0.000 0.000 0.243 30 S C 1.460 176.058 174.600 -0.002 0.000 1.003 30 S CA 1.672 59.879 58.200 0.012 0.000 0.970 30 S CB -0.742 62.511 63.200 0.088 0.000 0.762 30 S HN 0.490 nan 8.310 nan 0.000 0.510 31 D N 0.897 121.320 120.400 0.037 0.000 2.349 31 D HA 0.181 4.821 4.640 0.000 0.000 0.215 31 D C 0.673 177.036 176.300 0.105 0.000 1.016 31 D CA 0.575 54.625 54.000 0.083 0.000 0.870 31 D CB 0.713 41.578 40.800 0.108 0.000 0.917 31 D HN 0.569 nan 8.370 nan 0.000 0.524 32 V N -3.152 116.798 119.914 0.060 0.000 2.919 32 V HA 0.618 4.738 4.120 0.000 0.000 0.316 32 V C -0.842 175.351 176.094 0.165 0.000 1.077 32 V CA -1.108 61.257 62.300 0.108 0.000 0.977 32 V CB 1.647 33.519 31.823 0.082 0.000 1.039 32 V HN -0.160 nan 8.190 nan 0.000 0.441 33 W N 2.393 123.641 121.300 -0.088 0.000 2.313 33 W HA 0.796 5.456 4.660 0.000 0.000 0.328 33 W C -0.392 176.058 176.519 -0.115 0.000 1.197 33 W CA -0.834 56.459 57.345 -0.087 0.000 1.235 33 W CB 0.692 30.130 29.460 -0.036 0.000 1.158 33 W HN 0.555 nan 8.180 nan 0.000 0.578 34 L N 3.523 124.786 121.223 0.067 0.000 2.354 34 L HA 0.489 4.829 4.340 0.000 0.000 0.264 34 L C -0.040 176.811 176.870 -0.032 0.000 1.008 34 L CA -0.730 54.088 54.840 -0.037 0.000 0.819 34 L CB 1.568 43.555 42.059 -0.120 0.000 1.339 34 L HN 0.323 nan 8.230 nan 0.000 0.420 35 N N 0.395 119.031 118.700 -0.107 0.000 2.312 35 N HA 0.460 5.200 4.740 0.000 0.000 0.296 35 N C -1.791 173.564 175.510 -0.259 0.000 1.193 35 N CA -0.550 52.463 53.050 -0.062 0.000 0.773 35 N CB 2.230 40.789 38.487 0.121 0.000 1.435 35 N HN 0.428 nan 8.380 nan 0.000 0.484 36 W N 1.008 122.243 121.300 -0.108 0.000 2.587 36 W HA 0.521 5.181 4.660 0.000 0.000 0.324 36 W C -0.050 176.408 176.519 -0.101 0.000 1.040 36 W CA -0.605 56.717 57.345 -0.039 0.000 1.222 36 W CB 1.495 30.969 29.460 0.025 0.000 1.381 36 W HN 0.212 nan 8.180 nan 0.000 0.483 37 V N 1.561 121.616 119.914 0.235 0.000 3.102 37 V HA 0.853 4.973 4.120 0.000 0.000 0.312 37 V C -0.720 175.421 176.094 0.079 0.000 1.135 37 V CA -1.472 60.912 62.300 0.139 0.000 1.022 37 V CB 2.051 33.964 31.823 0.150 0.000 1.056 37 V HN 0.692 nan 8.190 nan 0.000 0.436 38 R N 1.440 121.907 120.500 -0.055 0.000 2.739 38 R HA 0.783 5.123 4.340 0.000 0.000 0.271 38 R C -1.442 174.796 176.300 -0.104 0.000 1.010 38 R CA -0.832 55.098 56.100 -0.284 0.000 0.897 38 R CB 2.171 31.933 30.300 -0.898 0.000 1.236 38 R HN 0.850 nan 8.270 nan 0.000 0.466 39 Q N 1.719 121.471 119.800 -0.080 0.000 2.275 39 Q HA 0.529 4.869 4.340 0.000 0.000 0.258 39 Q C -1.530 174.479 176.000 0.016 0.000 0.960 39 Q CA -0.521 55.285 55.803 0.005 0.000 0.801 39 Q CB 2.333 31.106 28.738 0.058 0.000 1.302 39 Q HN 0.856 nan 8.270 nan 0.000 0.433 40 A N 4.652 127.485 122.820 0.021 0.000 2.351 40 A HA 0.591 4.911 4.320 0.000 0.000 0.257 40 A C -2.332 175.283 177.584 0.052 0.000 1.087 40 A CA -1.217 50.846 52.037 0.043 0.000 0.798 40 A CB -0.083 18.940 19.000 0.038 0.000 1.033 40 A HN 0.605 nan 8.150 nan 0.000 0.488 41 P HA 0.195 nan 4.420 nan 0.000 0.261 41 P C 0.887 178.218 177.300 0.052 0.000 1.183 41 P CA 2.015 65.154 63.100 0.065 0.000 0.761 41 P CB 0.387 32.131 31.700 0.073 0.000 0.785 42 G N 1.780 110.611 108.800 0.051 0.000 2.225 42 G HA2 -0.275 3.685 3.960 0.000 0.000 0.267 42 G HA3 -0.275 3.685 3.960 0.000 0.000 0.267 42 G C 0.042 174.965 174.900 0.038 0.000 1.024 42 G CA 0.204 45.330 45.100 0.044 0.000 0.784 42 G HN 0.552 nan 8.290 nan 0.000 0.507 43 K N -1.079 119.345 120.400 0.039 0.000 2.439 43 K HA 0.649 4.969 4.320 0.000 0.000 0.260 43 K C 0.651 177.275 176.600 0.042 0.000 1.032 43 K CA -0.526 55.783 56.287 0.037 0.000 0.882 43 K CB 1.548 34.069 32.500 0.035 0.000 1.420 43 K HN 0.269 nan 8.250 nan 0.000 0.455 44 G N 0.578 109.404 108.800 0.044 0.000 2.507 44 G HA2 0.290 4.250 3.960 0.000 0.000 0.271 44 G HA3 0.290 4.250 3.960 0.000 0.000 0.271 44 G C -0.220 174.721 174.900 0.068 0.000 1.189 44 G CA -0.652 44.480 45.100 0.054 0.000 0.859 44 G HN 0.384 nan 8.290 nan 0.000 0.542 45 L N 0.083 121.360 121.223 0.091 0.000 2.485 45 L HA 0.212 4.552 4.340 0.000 0.000 0.275 45 L C 0.452 177.398 176.870 0.126 0.000 1.207 45 L CA 0.369 55.283 54.840 0.125 0.000 0.855 45 L CB 0.957 43.131 42.059 0.191 0.000 1.114 45 L HN 0.642 nan 8.230 nan 0.000 0.485 46 E N 3.761 124.035 120.200 0.123 0.000 2.246 46 E HA 0.107 4.457 4.350 0.000 0.000 0.266 46 E C -1.516 175.206 176.600 0.204 0.000 0.880 46 E CA -0.811 55.676 56.400 0.144 0.000 0.762 46 E CB 1.101 30.851 29.700 0.083 0.000 1.180 46 E HN 0.498 nan 8.360 nan 0.000 0.416 47 W N 5.687 127.020 121.300 0.056 0.000 2.253 47 W HA 0.183 4.843 4.660 0.000 0.000 0.322 47 W C -0.157 176.421 176.519 0.099 0.000 1.342 47 W CA -0.054 57.333 57.345 0.070 0.000 1.218 47 W CB 1.065 30.557 29.460 0.053 0.000 1.205 47 W HN 0.424 nan 8.180 nan 0.000 0.551 48 V N 5.514 125.213 119.914 -0.359 0.000 2.672 48 V HA 0.445 4.565 4.120 0.000 0.000 0.242 48 V C 1.111 176.756 176.094 -0.747 0.000 1.059 48 V CA 1.217 63.336 62.300 -0.302 0.000 1.081 48 V CB -0.548 31.313 31.823 0.063 0.000 0.752 48 V HN 0.839 nan 8.190 nan 0.000 0.472 49 G N 0.129 108.096 108.800 -1.388 0.000 2.328 49 G HA2 0.529 4.489 3.960 0.000 0.000 0.295 49 G HA3 0.529 4.489 3.960 0.000 0.000 0.295 49 G C -1.399 173.074 174.900 -0.712 0.000 1.413 49 G CA -0.564 43.706 45.100 -1.383 0.000 0.817 49 G HN 0.428 nan 8.290 nan 0.000 0.546 50 R N -1.035 119.310 120.500 -0.257 0.000 2.855 50 R HA 0.908 5.248 4.340 0.000 0.000 0.266 50 R C -1.143 175.078 176.300 -0.131 0.000 1.034 50 R CA -0.981 55.132 56.100 0.022 0.000 0.944 50 R CB 2.134 32.625 30.300 0.318 0.000 1.219 50 R HN 0.820 nan 8.270 nan 0.000 0.474 51 I N -0.723 119.771 120.570 -0.128 0.000 3.354 51 I HA 0.230 4.400 4.170 0.000 0.000 0.316 51 I C 0.287 176.193 176.117 -0.351 0.000 1.182 51 I CA -0.731 60.451 61.300 -0.197 0.000 0.942 51 I CB 2.499 40.456 38.000 -0.072 0.000 1.299 51 I HN 0.942 nan 8.210 nan 0.000 0.473 52 T N 0.665 115.253 114.554 0.057 0.000 9.127 52 T HA -0.274 4.076 4.350 0.000 0.000 0.416 52 T C 0.569 175.319 174.700 0.083 0.000 1.437 52 T CA 2.337 64.478 62.100 0.069 0.000 2.459 52 T CB -0.759 68.158 68.868 0.081 0.000 2.981 52 T HN 0.647 nan 8.240 nan 0.000 1.250 53 D N -0.033 120.431 120.400 0.106 0.000 2.368 53 D HA 0.425 5.065 4.640 0.000 0.000 0.218 53 D C 1.599 177.910 176.300 0.017 0.000 1.112 53 D CA 0.918 54.992 54.000 0.123 0.000 0.834 53 D CB 0.383 41.375 40.800 0.320 0.000 0.953 53 D HN 0.667 nan 8.370 nan 0.000 0.505 54 G N 0.336 109.133 108.800 -0.006 0.000 2.278 54 G HA2 -0.224 3.736 3.960 0.000 0.000 0.210 54 G HA3 -0.224 3.736 3.960 0.000 0.000 0.210 54 G C 1.126 175.991 174.900 -0.058 0.000 1.000 54 G CA 0.039 45.121 45.100 -0.031 0.000 0.635 54 G HN 0.688 nan 8.290 nan 0.000 0.495 55 G N -0.106 108.631 108.800 -0.105 0.000 2.203 55 G HA2 0.068 4.028 3.960 0.000 0.000 0.263 55 G HA3 0.068 4.028 3.960 0.000 0.000 0.263 55 G C 0.747 175.579 174.900 -0.114 0.000 1.012 55 G CA 1.825 46.860 45.100 -0.108 0.000 0.749 55 G HN 2.323 nan 8.290 nan 0.000 0.512 56 T N -1.531 112.930 114.554 -0.156 0.000 2.849 56 T HA 0.693 5.043 4.350 0.000 0.000 0.284 56 T C 0.508 175.101 174.700 -0.180 0.000 1.004 56 T CA 0.408 62.432 62.100 -0.125 0.000 1.021 56 T CB 1.912 70.718 68.868 -0.103 0.000 1.013 56 T HN 1.189 nan 8.240 nan 0.000 0.527 57 T N -0.997 113.476 114.554 -0.136 0.000 2.912 57 T HA 0.654 5.004 4.350 0.000 0.000 0.288 57 T C -1.419 173.119 174.700 -0.271 0.000 1.030 57 T CA -0.966 60.983 62.100 -0.250 0.000 1.020 57 T CB 1.673 70.379 68.868 -0.271 0.000 1.056 57 T HN 0.631 nan 8.240 nan 0.000 0.480 58 D N 0.511 120.677 120.400 -0.390 0.000 2.738 58 D HA 0.464 5.104 4.640 0.000 0.000 0.237 58 D C -1.370 174.680 176.300 -0.418 0.000 1.123 58 D CA -0.197 53.714 54.000 -0.148 0.000 0.856 58 D CB 1.989 42.900 40.800 0.184 0.000 1.552 58 D HN 0.584 nan 8.370 nan 0.000 0.480 59 Y N 0.077 120.443 120.300 0.110 0.000 2.477 59 Y HA 0.539 5.089 4.550 0.000 0.000 0.347 59 Y C 0.506 176.455 175.900 0.081 0.000 0.981 59 Y CA -1.133 56.949 58.100 -0.030 0.000 1.033 59 Y CB 1.690 40.137 38.460 -0.022 0.000 1.245 59 Y HN 0.399 nan 8.280 nan 0.000 0.455 60 A N 1.202 124.111 122.820 0.148 0.000 2.466 60 A HA 0.466 4.786 4.320 0.000 0.000 0.238 60 A C 1.337 179.002 177.584 0.135 0.000 1.074 60 A CA 0.316 52.496 52.037 0.238 0.000 0.774 60 A CB -0.050 19.048 19.000 0.163 0.000 1.015 60 A HN 1.106 nan 8.150 nan 0.000 0.498 61 A N 1.295 124.188 122.820 0.122 0.000 1.978 61 A HA -0.084 4.236 4.320 0.000 0.000 0.220 61 A C 2.294 179.876 177.584 -0.003 0.000 1.170 61 A CA 2.280 54.353 52.037 0.060 0.000 0.636 61 A CB -1.040 17.995 19.000 0.057 0.000 0.810 61 A HN 1.693 nan 8.150 nan 0.000 0.448 62 S N -0.557 115.132 115.700 -0.017 0.000 2.474 62 S HA -0.019 4.451 4.470 0.000 0.000 0.235 62 S C 1.306 175.785 174.600 -0.201 0.000 0.997 62 S CA 1.301 59.453 58.200 -0.079 0.000 0.949 62 S CB -0.478 62.688 63.200 -0.057 0.000 0.766 62 S HN 1.222 nan 8.310 nan 0.000 0.517 63 V N -3.185 116.580 119.914 -0.250 0.000 3.485 63 V HA 0.441 4.561 4.120 0.000 0.000 0.280 63 V C 0.364 176.252 176.094 -0.344 0.000 1.495 63 V CA -0.520 61.473 62.300 -0.512 0.000 1.018 63 V CB -0.621 30.678 31.823 -0.874 0.000 0.818 63 V HN 0.246 nan 8.190 nan 0.000 0.436 64 K N 1.518 121.816 120.400 -0.171 0.000 2.484 64 K HA 0.396 4.716 4.320 0.000 0.000 0.280 64 K C 1.293 177.783 176.600 -0.184 0.000 1.013 64 K CA 1.448 57.628 56.287 -0.178 0.000 1.029 64 K CB 0.201 32.697 32.500 -0.008 0.000 0.902 64 K HN 0.873 nan 8.250 nan 0.000 0.481 65 G N 3.821 112.477 108.800 -0.240 0.000 2.234 65 G HA2 -0.262 3.698 3.960 0.000 0.000 0.235 65 G HA3 -0.262 3.698 3.960 0.000 0.000 0.235 65 G C 0.869 175.702 174.900 -0.111 0.000 0.997 65 G CA 0.318 45.330 45.100 -0.147 0.000 0.623 65 G HN 0.693 nan 8.290 nan 0.000 0.514 66 R N -1.317 119.122 120.500 -0.102 0.000 2.310 66 R HA 0.389 4.729 4.340 0.000 0.000 0.199 66 R C 0.014 176.467 176.300 0.256 0.000 0.891 66 R CA 0.123 56.251 56.100 0.046 0.000 1.060 66 R CB 0.453 30.783 30.300 0.049 0.000 1.188 66 R HN 0.235 nan 8.270 nan 0.000 0.607 67 F N 1.036 120.838 119.950 -0.247 0.000 2.450 67 F HA 0.413 4.940 4.527 0.000 0.000 0.332 67 F C 0.201 175.795 175.800 -0.342 0.000 1.093 67 F CA -0.975 56.884 58.000 -0.235 0.000 1.003 67 F CB 1.991 40.903 39.000 -0.146 0.000 1.151 67 F HN -0.302 nan 8.300 nan 0.000 0.474 68 T N 4.699 119.244 114.554 -0.015 0.000 2.841 68 T HA 0.623 4.973 4.350 0.000 0.000 0.285 68 T C -0.304 174.511 174.700 0.192 0.000 0.991 68 T CA -0.403 61.731 62.100 0.058 0.000 0.966 68 T CB 1.173 70.040 68.868 -0.002 0.000 0.962 68 T HN 0.256 nan 8.240 nan 0.000 0.438 69 I N 3.276 124.083 120.570 0.395 0.000 2.412 69 I HA 0.599 4.769 4.170 0.000 0.000 0.296 69 I C 0.267 176.536 176.117 0.254 0.000 0.987 69 I CA -0.439 61.048 61.300 0.312 0.000 1.180 69 I CB 1.656 39.833 38.000 0.293 0.000 1.340 69 I HN 0.719 nan 8.210 nan 0.000 0.455 70 S N 6.045 121.920 115.700 0.292 0.000 2.579 70 S HA 0.781 5.251 4.470 0.000 0.000 0.272 70 S C -0.879 173.936 174.600 0.360 0.000 1.141 70 S CA -1.093 57.266 58.200 0.265 0.000 0.843 70 S CB 2.462 65.787 63.200 0.209 0.000 1.122 70 S HN 0.767 nan 8.310 nan 0.000 0.468 71 R N 0.077 120.753 120.500 0.293 0.000 2.837 71 R HA 0.741 5.081 4.340 0.000 0.000 0.271 71 R C -1.965 174.521 176.300 0.309 0.000 0.993 71 R CA -0.726 55.566 56.100 0.321 0.000 0.931 71 R CB 1.591 32.052 30.300 0.268 0.000 1.206 71 R HN 0.592 nan 8.270 nan 0.000 0.474 72 D N 1.101 121.679 120.400 0.295 0.000 2.375 72 D HA 0.138 4.778 4.640 0.000 0.000 0.259 72 D C -0.396 176.001 176.300 0.162 0.000 1.235 72 D CA -0.381 53.749 54.000 0.216 0.000 0.924 72 D CB 1.200 42.142 40.800 0.236 0.000 1.143 72 D HN 0.513 nan 8.370 nan 0.000 0.529 73 D N 0.746 121.288 120.400 0.236 0.000 2.221 73 D HA -0.174 4.466 4.640 0.000 0.000 0.204 73 D C 1.920 178.279 176.300 0.098 0.000 0.982 73 D CA 1.114 55.281 54.000 0.278 0.000 0.857 73 D CB 0.117 41.058 40.800 0.234 0.000 0.934 73 D HN 0.485 nan 8.370 nan 0.000 0.475 74 S N -0.166 115.568 115.700 0.055 0.000 2.481 74 S HA -0.049 4.421 4.470 0.000 0.000 0.231 74 S C 1.451 176.028 174.600 -0.039 0.000 0.996 74 S CA 0.568 58.776 58.200 0.013 0.000 0.942 74 S CB 0.019 63.233 63.200 0.024 0.000 0.768 74 S HN 0.168 nan 8.310 nan 0.000 0.520 75 K N 0.727 121.081 120.400 -0.078 0.000 2.387 75 K HA 0.300 4.620 4.320 0.000 0.000 0.203 75 K C -0.226 176.183 176.600 -0.317 0.000 1.030 75 K CA -0.098 56.107 56.287 -0.137 0.000 1.099 75 K CB -0.038 32.420 32.500 -0.070 0.000 0.863 75 K HN 0.413 nan 8.250 nan 0.000 0.529 76 N N 1.491 119.895 118.700 -0.494 0.000 2.708 76 N HA -0.149 4.591 4.740 0.000 0.000 0.249 76 N C -1.060 173.680 175.510 -1.283 0.000 1.097 76 N CA 0.559 52.937 53.050 -1.119 0.000 0.710 76 N CB -0.663 37.417 38.487 -0.677 0.000 1.032 76 N HN 0.113 nan 8.380 nan 0.000 0.551 77 T N 0.750 114.780 114.554 -0.874 0.000 2.856 77 T HA 0.607 4.957 4.350 0.000 0.000 0.283 77 T C -0.426 174.032 174.700 -0.403 0.000 1.008 77 T CA -0.543 61.188 62.100 -0.615 0.000 0.997 77 T CB 2.485 71.039 68.868 -0.523 0.000 0.992 77 T HN 0.168 nan 8.240 nan 0.000 0.454 78 L N 3.088 124.133 121.223 -0.296 0.000 2.346 78 L HA 0.721 5.062 4.340 0.000 0.000 0.274 78 L C -1.828 174.997 176.870 -0.074 0.000 1.007 78 L CA -0.586 54.252 54.840 -0.003 0.000 0.818 78 L CB 1.054 43.181 42.059 0.114 0.000 1.284 78 L HN 0.618 nan 8.230 nan 0.000 0.424 79 Y N 4.296 124.834 120.300 0.395 0.000 2.536 79 Y HA 0.724 5.274 4.550 0.000 0.000 0.347 79 Y C -0.941 175.098 175.900 0.232 0.000 1.000 79 Y CA -0.887 57.393 58.100 0.301 0.000 1.051 79 Y CB 2.023 40.557 38.460 0.123 0.000 1.259 79 Y HN 0.503 nan 8.280 nan 0.000 0.468 80 L N 2.787 124.006 121.223 -0.007 0.000 2.457 80 L HA 0.495 4.835 4.340 0.000 0.000 0.266 80 L C -1.120 175.504 176.870 -0.409 0.000 0.979 80 L CA -0.551 54.005 54.840 -0.474 0.000 0.857 80 L CB 1.299 42.478 42.059 -1.466 0.000 1.213 80 L HN 0.665 nan 8.230 nan 0.000 0.418 81 Q N 4.136 123.771 119.800 -0.276 0.000 2.230 81 Q HA 0.868 5.208 4.340 0.000 0.000 0.248 81 Q C -1.775 173.958 176.000 -0.445 0.000 0.915 81 Q CA -0.027 55.604 55.803 -0.287 0.000 0.900 81 Q CB 1.406 30.046 28.738 -0.163 0.000 1.229 81 Q HN 0.736 nan 8.270 nan 0.000 0.439 82 L N 2.326 123.589 121.223 0.067 0.000 2.643 82 L HA 0.472 4.812 4.340 0.000 0.000 0.256 82 L C -1.159 175.747 176.870 0.061 0.000 0.931 82 L CA -0.714 54.183 54.840 0.095 0.000 0.895 82 L CB 2.348 44.434 42.059 0.045 0.000 1.430 82 L HN 0.579 nan 8.230 nan 0.000 0.419 83 K N -0.596 119.848 120.400 0.073 0.000 2.328 83 K HA 0.471 4.791 4.320 0.000 0.000 0.246 83 K C 0.788 177.417 176.600 0.049 0.000 0.955 83 K CA -0.362 55.950 56.287 0.041 0.000 0.817 83 K CB 2.068 34.583 32.500 0.024 0.000 1.208 83 K HN 0.702 nan 8.250 nan 0.000 0.432 84 T N -1.629 112.941 114.554 0.026 0.000 2.737 84 T HA -0.214 4.136 4.350 0.000 0.000 0.269 84 T C 1.305 176.032 174.700 0.044 0.000 1.040 84 T CA 1.578 63.694 62.100 0.026 0.000 1.142 84 T CB -0.278 68.591 68.868 0.001 0.000 0.861 84 T HN 0.757 nan 8.240 nan 0.000 0.456 85 E N 1.445 121.668 120.200 0.038 0.000 2.515 85 E HA -0.123 4.227 4.350 0.000 0.000 0.201 85 E C 0.748 177.395 176.600 0.078 0.000 1.071 85 E CA 0.778 57.204 56.400 0.043 0.000 0.880 85 E CB -0.352 29.361 29.700 0.022 0.000 0.828 85 E HN 0.525 nan 8.360 nan 0.000 0.540 86 D N 1.427 121.900 120.400 0.121 0.000 2.340 86 D HA 0.011 4.651 4.640 0.000 0.000 0.220 86 D C -0.077 176.399 176.300 0.294 0.000 1.039 86 D CA 0.320 54.459 54.000 0.232 0.000 0.866 86 D CB 0.206 41.185 40.800 0.298 0.000 0.913 86 D HN 0.049 nan 8.370 nan 0.000 0.523 87 T N 1.452 116.120 114.554 0.189 0.000 2.867 87 T HA 0.425 4.775 4.350 0.000 0.000 0.297 87 T C 0.274 175.095 174.700 0.201 0.000 0.989 87 T CA 0.121 62.336 62.100 0.192 0.000 1.159 87 T CB 0.964 69.902 68.868 0.117 0.000 0.928 87 T HN 0.192 nan 8.240 nan 0.000 0.538 88 A N 2.898 125.879 122.820 0.269 0.000 2.402 88 A HA 0.511 4.831 4.320 0.000 0.000 0.295 88 A C -1.265 176.471 177.584 0.253 0.000 1.001 88 A CA -0.836 51.303 52.037 0.169 0.000 0.592 88 A CB 0.497 19.488 19.000 -0.014 0.000 1.404 88 A HN 0.565 nan 8.150 nan 0.000 0.493 89 V N 1.282 121.285 119.914 0.148 0.000 2.406 89 V HA 0.440 4.560 4.120 0.000 0.000 0.272 89 V C -1.059 175.143 176.094 0.180 0.000 1.043 89 V CA 0.080 62.505 62.300 0.209 0.000 0.915 89 V CB 0.449 32.363 31.823 0.152 0.000 0.988 89 V HN 0.623 nan 8.190 nan 0.000 0.466 90 Y N 2.725 123.136 120.300 0.185 0.000 2.328 90 Y HA 0.559 5.109 4.550 0.000 0.000 0.337 90 Y C 0.714 176.825 175.900 0.352 0.000 1.008 90 Y CA -0.191 58.067 58.100 0.264 0.000 1.129 90 Y CB 1.853 40.436 38.460 0.205 0.000 1.185 90 Y HN 0.605 nan 8.280 nan 0.000 0.476 91 S N 2.000 117.970 115.700 0.451 0.000 2.568 91 S HA 0.662 5.132 4.470 0.000 0.000 0.293 91 S C -0.883 173.792 174.600 0.126 0.000 1.089 91 S CA -0.904 57.484 58.200 0.314 0.000 0.945 91 S CB 0.993 64.358 63.200 0.275 0.000 1.077 91 S HN 0.754 nan 8.310 nan 0.000 0.485 92 c N 1.176 119.666 118.600 -0.184 0.000 2.391 92 c HA 0.999 5.569 4.570 0.000 0.000 0.339 92 c C 0.345 174.244 174.090 -0.317 0.000 1.205 92 c CA -0.713 55.273 56.329 -0.571 0.000 1.937 92 c CB 0.208 42.164 42.510 -0.924 0.000 2.341 92 c HN 0.954 nan 8.230 nan 0.000 0.516 93 T N -0.929 113.402 114.554 -0.371 0.000 2.864 93 T HA 0.803 5.153 4.350 0.000 0.000 0.299 93 T C -0.397 174.132 174.700 -0.284 0.000 1.166 93 T CA -0.094 61.766 62.100 -0.400 0.000 1.007 93 T CB 1.385 69.812 68.868 -0.734 0.000 1.219 93 T HN 1.254 nan 8.240 nan 0.000 0.506 94 T N -0.759 113.636 114.554 -0.265 0.000 2.952 94 T HA 0.653 5.003 4.350 0.000 0.000 0.286 94 T C -1.120 173.481 174.700 -0.164 0.000 1.024 94 T CA -0.753 61.247 62.100 -0.166 0.000 1.029 94 T CB 1.295 70.043 68.868 -0.200 0.000 1.094 94 T HN 0.550 nan 8.240 nan 0.000 0.515 95 D N 0.543 120.900 120.400 -0.072 0.000 2.280 95 D HA 0.626 5.266 4.640 0.000 0.000 0.236 95 D C 0.397 176.635 176.300 -0.103 0.000 1.082 95 D CA 0.054 54.011 54.000 -0.072 0.000 0.834 95 D CB 1.399 42.185 40.800 -0.023 0.000 1.100 95 D HN 0.871 nan 8.370 nan 0.000 0.486 96 G N 0.644 109.373 108.800 -0.119 0.000 3.075 96 G HA2 0.765 4.725 3.960 0.000 0.000 0.253 96 G HA3 0.765 4.725 3.960 0.000 0.000 0.253 96 G C -1.141 173.726 174.900 -0.056 0.000 1.353 96 G CA -0.730 44.262 45.100 -0.180 0.000 1.051 96 G HN 0.380 nan 8.290 nan 0.000 0.553 97 F N -2.224 117.660 119.950 -0.110 0.000 2.713 97 F HA 0.705 5.232 4.527 0.000 0.000 0.311 97 F C -1.568 174.188 175.800 -0.072 0.000 1.141 97 F CA -1.846 56.093 58.000 -0.101 0.000 0.939 97 F CB 1.244 40.168 39.000 -0.127 0.000 1.325 97 F HN 0.315 nan 8.300 nan 0.000 0.453 98 I N 3.673 124.404 120.570 0.268 0.000 2.389 98 I HA 0.325 4.495 4.170 0.000 0.000 0.288 98 I C -0.098 176.165 176.117 0.244 0.000 0.999 98 I CA -0.393 61.010 61.300 0.171 0.000 1.129 98 I CB 1.758 39.799 38.000 0.068 0.000 1.288 98 I HN 0.948 nan 8.210 nan 0.000 0.444 99 M N 6.961 126.716 119.600 0.258 0.000 2.859 99 M HA 0.281 4.761 4.480 0.000 0.000 0.297 99 M C -0.104 176.230 176.300 0.057 0.000 1.268 99 M CA -0.350 55.030 55.300 0.133 0.000 1.003 99 M CB -0.031 32.665 32.600 0.160 0.000 1.308 99 M HN 0.466 nan 8.290 nan 0.000 0.502 100 M N 1.462 121.036 119.600 -0.042 0.000 2.409 100 M HA -0.126 4.354 4.480 0.000 0.000 0.376 100 M C 0.658 176.926 176.300 -0.053 0.000 1.631 100 M CA 0.617 55.799 55.300 -0.196 0.000 0.987 100 M CB 0.060 32.381 32.600 -0.464 0.000 2.090 100 M HN 0.303 nan 8.290 nan 0.000 0.474 101 D N 3.262 123.587 120.400 -0.125 0.000 2.429 101 D HA 0.073 4.713 4.640 0.000 0.000 0.242 101 D C -0.126 176.208 176.300 0.058 0.000 1.076 101 D CA 0.762 54.745 54.000 -0.029 0.000 0.955 101 D CB 0.507 41.222 40.800 -0.142 0.000 1.076 101 D HN 0.343 nan 8.370 nan 0.000 0.448 102 V N 1.061 120.912 119.914 -0.106 0.000 2.509 102 V HA 0.326 4.446 4.120 0.000 0.000 0.284 102 V C -0.813 175.286 176.094 0.009 0.000 1.047 102 V CA -0.432 61.857 62.300 -0.017 0.000 0.952 102 V CB 1.062 32.762 31.823 -0.204 0.000 0.988 102 V HN 0.190 nan 8.190 nan 0.000 0.469 103 W N 2.066 123.335 121.300 -0.050 0.000 2.785 103 W HA 0.719 5.380 4.660 0.000 0.000 0.333 103 W C 0.498 177.013 176.519 -0.007 0.000 1.062 103 W CA -0.643 56.688 57.345 -0.022 0.000 1.233 103 W CB 1.545 31.002 29.460 -0.006 0.000 1.413 103 W HN 0.795 nan 8.180 nan 0.000 0.489 104 G N 1.330 110.256 108.800 0.209 0.000 2.580 104 G HA2 0.246 4.206 3.960 0.000 0.000 0.278 104 G HA3 0.246 4.206 3.960 0.000 0.000 0.278 104 G C 0.367 175.373 174.900 0.176 0.000 1.212 104 G CA -0.618 44.571 45.100 0.148 0.000 0.939 104 G HN 0.537 nan 8.290 nan 0.000 0.513 105 K N -0.187 120.293 120.400 0.135 0.000 2.459 105 K HA 0.226 4.546 4.320 0.000 0.000 0.193 105 K C 1.177 177.864 176.600 0.145 0.000 1.030 105 K CA 0.708 57.069 56.287 0.123 0.000 1.026 105 K CB 0.019 32.573 32.500 0.089 0.000 0.809 105 K HN 0.958 nan 8.250 nan 0.000 0.504 106 G N 0.917 109.821 108.800 0.174 0.000 2.712 106 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 106 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 106 G C -0.722 174.297 174.900 0.198 0.000 1.321 106 G CA -0.448 44.782 45.100 0.215 0.000 0.813 106 G HN 0.073 nan 8.290 nan 0.000 0.599 107 T N 0.076 114.775 114.554 0.241 0.000 2.893 107 T HA 0.729 5.079 4.350 0.000 0.000 0.293 107 T C 0.285 175.111 174.700 0.211 0.000 1.027 107 T CA 0.450 62.664 62.100 0.190 0.000 0.988 107 T CB 1.388 70.358 68.868 0.170 0.000 1.043 107 T HN 1.009 nan 8.240 nan 0.000 0.461 108 T N 3.572 118.224 114.554 0.162 0.000 2.806 108 T HA 0.546 4.896 4.350 0.000 0.000 0.290 108 T C -0.435 174.350 174.700 0.141 0.000 0.966 108 T CA -0.431 61.774 62.100 0.175 0.000 1.060 108 T CB 0.908 69.862 68.868 0.144 0.000 0.927 108 T HN 0.454 nan 8.240 nan 0.000 0.485 109 V N 4.030 124.051 119.914 0.179 0.000 2.409 109 V HA 0.447 4.567 4.120 0.000 0.000 0.291 109 V C 0.092 176.267 176.094 0.136 0.000 1.020 109 V CA -0.734 61.618 62.300 0.088 0.000 0.848 109 V CB 1.876 33.660 31.823 -0.065 0.000 0.990 109 V HN 0.969 nan 8.190 nan 0.000 0.430 110 T N 4.486 119.104 114.554 0.107 0.000 2.791 110 T HA 0.470 4.821 4.350 0.000 0.000 0.288 110 T C -0.346 174.402 174.700 0.080 0.000 0.999 110 T CA -0.359 61.815 62.100 0.123 0.000 0.952 110 T CB 1.389 70.362 68.868 0.175 0.000 0.938 110 T HN 0.316 nan 8.240 nan 0.000 0.444 111 V N 3.473 123.427 119.914 0.068 0.000 2.311 111 V HA 0.753 4.873 4.120 0.000 0.000 0.275 111 V C 0.142 176.242 176.094 0.010 0.000 1.022 111 V CA -0.335 61.986 62.300 0.035 0.000 0.830 111 V CB 0.833 32.684 31.823 0.047 0.000 1.012 111 V HN 0.921 nan 8.190 nan 0.000 0.452 112 S N 2.865 118.553 115.700 -0.021 0.000 2.567 112 S HA 0.369 4.839 4.470 0.000 0.000 0.270 112 S C 0.589 175.129 174.600 -0.101 0.000 1.152 112 S CA 0.136 58.294 58.200 -0.071 0.000 0.835 112 S CB 2.109 65.243 63.200 -0.110 0.000 1.115 112 S HN 0.864 nan 8.310 nan 0.000 0.459 113 S N 1.554 117.184 115.700 -0.117 0.000 2.605 113 S HA 0.513 4.983 4.470 0.000 0.000 0.217 113 S C 0.770 175.265 174.600 -0.175 0.000 0.958 113 S CA 0.158 58.291 58.200 -0.112 0.000 0.919 113 S CB -0.200 62.953 63.200 -0.080 0.000 0.780 113 S HN 1.116 nan 8.310 nan 0.000 0.507 114 A N 1.952 124.590 122.820 -0.304 0.000 2.386 114 A HA 0.685 5.005 4.320 0.000 0.000 0.248 114 A C 0.517 177.767 177.584 -0.556 0.000 1.082 114 A CA -0.127 51.606 52.037 -0.505 0.000 0.789 114 A CB 0.348 18.839 19.000 -0.849 0.000 1.025 114 A HN 0.896 nan 8.150 nan 0.000 0.490 115 S N -0.483 114.981 115.700 -0.394 0.000 2.596 115 S HA 0.576 5.046 4.470 0.000 0.000 0.270 115 S C -0.377 174.372 174.600 0.247 0.000 1.155 115 S CA -0.514 57.661 58.200 -0.042 0.000 0.827 115 S CB 0.435 63.644 63.200 0.016 0.000 1.130 115 S HN 0.898 nan 8.310 nan 0.000 0.467 116 T N 2.074 116.872 114.554 0.406 0.000 2.656 116 T HA 0.087 4.437 4.350 0.000 0.000 0.258 116 T C -0.146 174.740 174.700 0.310 0.000 1.020 116 T CA 0.886 63.223 62.100 0.395 0.000 1.191 116 T CB -0.762 68.243 68.868 0.228 0.000 1.004 116 T HN 0.675 nan 8.240 nan 0.000 0.498 117 K N 2.103 122.736 120.400 0.389 0.000 2.525 117 K HA 0.543 4.863 4.320 0.000 0.000 0.254 117 K C 0.225 176.986 176.600 0.268 0.000 0.934 117 K CA -0.772 55.675 56.287 0.267 0.000 0.802 117 K CB 1.727 34.343 32.500 0.193 0.000 1.295 117 K HN 0.651 nan 8.250 nan 0.000 0.433 118 G N 3.129 112.052 108.800 0.205 0.000 2.572 118 G HA2 0.392 4.352 3.960 0.000 0.000 0.261 118 G HA3 0.392 4.352 3.960 0.000 0.000 0.261 118 G C -2.470 172.444 174.900 0.023 0.000 1.197 118 G CA -0.987 44.202 45.100 0.149 0.000 0.870 118 G HN 0.463 nan 8.290 nan 0.000 0.548 119 P HA 0.333 nan 4.420 nan 0.000 0.285 119 P C -0.656 176.612 177.300 -0.054 0.000 1.269 119 P CA -0.508 62.584 63.100 -0.013 0.000 0.844 119 P CB 1.894 33.546 31.700 -0.080 0.000 1.094 120 S N 0.186 115.852 115.700 -0.056 0.000 2.480 120 S HA 0.398 4.868 4.470 0.000 0.000 0.286 120 S C -0.122 174.249 174.600 -0.381 0.000 1.180 120 S CA -0.534 57.529 58.200 -0.230 0.000 1.075 120 S CB 0.521 63.631 63.200 -0.150 0.000 0.996 120 S HN 0.181 nan 8.310 nan 0.000 0.487 121 V N 4.741 124.335 119.914 -0.532 0.000 2.417 121 V HA 0.574 4.694 4.120 0.000 0.000 0.291 121 V C -0.996 174.713 176.094 -0.642 0.000 1.024 121 V CA -0.551 61.498 62.300 -0.418 0.000 0.861 121 V CB 0.729 32.409 31.823 -0.239 0.000 0.985 121 V HN 0.732 nan 8.190 nan 0.000 0.436 122 F N 5.399 125.362 119.950 0.022 0.000 2.546 122 F HA 0.643 5.170 4.527 0.000 0.000 0.320 122 F C -2.215 173.610 175.800 0.043 0.000 1.076 122 F CA -2.666 55.351 58.000 0.028 0.000 0.928 122 F CB 2.269 41.286 39.000 0.028 0.000 1.189 122 F HN 0.287 nan 8.300 nan 0.000 0.465 123 P HA 0.267 nan 4.420 nan 0.000 0.279 123 P C -1.109 176.288 177.300 0.162 0.000 1.239 123 P CA -0.121 63.085 63.100 0.177 0.000 0.789 123 P CB 1.439 33.228 31.700 0.148 0.000 0.933 124 L N 2.508 123.818 121.223 0.146 0.000 2.316 124 L HA 0.665 5.005 4.340 0.000 0.000 0.280 124 L C 0.205 177.116 176.870 0.069 0.000 1.006 124 L CA -0.569 54.328 54.840 0.096 0.000 0.836 124 L CB 1.480 43.592 42.059 0.088 0.000 1.221 124 L HN 0.435 nan 8.230 nan 0.000 0.418 125 A N 5.122 127.970 122.820 0.047 0.000 2.414 125 A HA 0.897 5.217 4.320 0.000 0.000 0.306 125 A C -2.522 175.069 177.584 0.011 0.000 1.054 125 A CA -1.267 50.788 52.037 0.030 0.000 0.724 125 A CB 1.218 20.243 19.000 0.042 0.000 1.267 125 A HN 0.485 nan 8.150 nan 0.000 0.418 126 P HA 0.082 nan 4.420 nan 0.000 0.266 126 P C 1.044 178.343 177.300 -0.001 0.000 1.195 126 P CA -0.234 62.863 63.100 -0.006 0.000 0.768 126 P CB 0.756 32.450 31.700 -0.011 0.000 0.838 127 C N 2.623 121.920 119.300 -0.005 0.000 2.418 127 C HA -0.080 4.380 4.460 0.000 0.000 0.280 127 C C 1.746 176.735 174.990 -0.002 0.000 1.223 127 C CA 1.470 60.486 59.018 -0.004 0.000 1.736 127 C CB -0.932 26.803 27.740 -0.008 0.000 2.056 127 C HN 0.782 nan 8.230 nan 0.000 0.459 128 S N 0.743 116.441 115.700 -0.003 0.000 2.549 128 S HA 0.252 4.722 4.470 0.000 0.000 0.279 128 S C 0.111 174.711 174.600 -0.000 0.000 1.321 128 S CA -0.454 57.745 58.200 -0.002 0.000 1.054 128 S CB 0.146 63.344 63.200 -0.003 0.000 0.899 128 S HN 0.623 nan 8.310 nan 0.000 0.497 129 R N 3.559 124.061 120.500 0.003 0.000 2.638 129 R HA 0.036 4.377 4.340 0.000 0.000 0.268 129 R C -0.246 176.056 176.300 0.003 0.000 1.006 129 R CA 0.110 56.213 56.100 0.005 0.000 1.088 129 R CB 0.108 30.413 30.300 0.007 0.000 0.950 129 R HN 0.678 nan 8.270 nan 0.000 0.419 130 S N 2.233 117.935 115.700 0.003 0.000 2.549 130 S HA 0.079 4.550 4.470 0.000 0.000 0.283 130 S C -0.186 174.416 174.600 0.003 0.000 1.320 130 S CA -0.200 58.000 58.200 0.000 0.000 1.058 130 S CB 1.106 64.305 63.200 -0.001 0.000 0.882 130 S HN 0.701 nan 8.310 nan 0.000 0.498 131 T N -0.086 114.468 114.554 0.001 0.000 2.797 131 T HA 0.547 4.897 4.350 0.000 0.000 0.279 131 T C 0.246 174.947 174.700 0.003 0.000 0.991 131 T CA -0.991 61.110 62.100 0.003 0.000 0.979 131 T CB 1.021 69.890 68.868 0.001 0.000 0.943 131 T HN 0.573 nan 8.240 nan 0.000 0.444 132 S N 2.198 117.901 115.700 0.005 0.000 2.549 132 S HA 0.425 4.895 4.470 0.000 0.000 0.278 132 S C 0.989 175.591 174.600 0.003 0.000 1.344 132 S CA -0.104 58.099 58.200 0.005 0.000 1.025 132 S CB -0.900 62.304 63.200 0.007 0.000 0.851 132 S HN 2.458 nan 8.310 nan 0.000 0.530 133 G N 0.466 109.268 108.800 0.003 0.000 2.862 133 G HA2 0.447 4.407 3.960 0.000 0.000 0.686 133 G HA3 0.447 4.407 3.960 0.000 0.000 0.686 133 G C 0.537 175.437 174.900 -0.001 0.000 1.134 133 G CA -0.050 45.051 45.100 0.001 0.000 0.791 133 G HN 2.708 nan 8.290 nan 0.000 0.592 134 G N 0.300 109.098 108.800 -0.003 0.000 2.615 134 G HA2 0.457 4.417 3.960 0.000 0.000 0.218 134 G HA3 0.457 4.417 3.960 0.000 0.000 0.218 134 G C 0.454 175.348 174.900 -0.010 0.000 1.339 134 G CA 0.813 45.909 45.100 -0.005 0.000 0.884 134 G HN 3.028 nan 8.290 nan 0.000 0.559 135 T N -2.270 112.275 114.554 -0.015 0.000 2.930 135 T HA 0.986 5.336 4.350 0.000 0.000 0.290 135 T C -0.017 174.664 174.700 -0.033 0.000 1.052 135 T CA 0.583 62.668 62.100 -0.025 0.000 1.017 135 T CB 1.970 70.820 68.868 -0.029 0.000 1.137 135 T HN 2.461 nan 8.240 nan 0.000 0.511 136 A N 0.554 123.342 122.820 -0.052 0.000 2.401 136 A HA 0.932 5.252 4.320 0.000 0.000 0.310 136 A C -0.359 177.166 177.584 -0.097 0.000 1.075 136 A CA -0.880 51.120 52.037 -0.061 0.000 0.746 136 A CB 1.321 20.287 19.000 -0.057 0.000 1.277 136 A HN 1.549 nan 8.150 nan 0.000 0.425 137 A N 1.109 123.876 122.820 -0.088 0.000 2.342 137 A HA 0.782 5.102 4.320 0.000 0.000 0.323 137 A C -0.644 176.870 177.584 -0.116 0.000 1.125 137 A CA -0.426 51.545 52.037 -0.110 0.000 0.785 137 A CB 0.500 19.461 19.000 -0.065 0.000 1.221 137 A HN 1.975 nan 8.150 nan 0.000 0.463 138 L N -0.024 121.093 121.223 -0.176 0.000 2.359 138 L HA 1.103 5.443 4.340 0.000 0.000 0.256 138 L C 0.053 176.860 176.870 -0.104 0.000 1.026 138 L CA -0.074 54.690 54.840 -0.126 0.000 0.828 138 L CB 1.605 43.562 42.059 -0.170 0.000 1.406 138 L HN 1.281 nan 8.230 nan 0.000 0.413 139 G N -1.262 107.589 108.800 0.084 0.000 2.427 139 G HA2 0.533 4.493 3.960 0.000 0.000 0.306 139 G HA3 0.533 4.493 3.960 0.000 0.000 0.306 139 G C -2.029 173.116 174.900 0.408 0.000 1.280 139 G CA -0.337 44.941 45.100 0.296 0.000 0.837 139 G HN 0.811 nan 8.290 nan 0.000 0.482 140 c N -0.313 118.527 118.600 0.399 0.000 2.482 140 c HA 0.697 5.267 4.570 0.000 0.000 0.317 140 c C -0.453 173.738 174.090 0.168 0.000 1.197 140 c CA -0.566 55.892 56.329 0.216 0.000 1.432 140 c CB 0.617 43.163 42.510 0.059 0.000 2.062 140 c HN 0.801 nan 8.230 nan 0.000 0.471 141 L N 4.852 126.170 121.223 0.159 0.000 2.264 141 L HA 0.668 5.008 4.340 0.000 0.000 0.289 141 L C -0.541 176.418 176.870 0.147 0.000 1.044 141 L CA 0.241 55.180 54.840 0.166 0.000 0.807 141 L CB 1.055 43.240 42.059 0.210 0.000 1.192 141 L HN 0.503 nan 8.230 nan 0.000 0.425 142 V N 6.140 126.133 119.914 0.132 0.000 2.288 142 V HA 0.387 4.507 4.120 0.000 0.000 0.266 142 V C 0.263 176.492 176.094 0.226 0.000 1.048 142 V CA -0.627 61.732 62.300 0.099 0.000 0.842 142 V CB 0.372 32.204 31.823 0.015 0.000 1.064 142 V HN 0.711 nan 8.190 nan 0.000 0.472 143 K N 2.731 123.259 120.400 0.212 0.000 2.110 143 K HA 0.374 4.694 4.320 0.000 0.000 0.263 143 K C -0.226 176.510 176.600 0.226 0.000 0.975 143 K CA -0.731 55.700 56.287 0.241 0.000 0.895 143 K CB 0.823 33.493 32.500 0.283 0.000 1.060 143 K HN 0.655 nan 8.250 nan 0.000 0.448 144 D N 1.895 122.391 120.400 0.160 0.000 2.890 144 D HA -0.221 4.419 4.640 0.000 0.000 0.226 144 D C -0.799 175.587 176.300 0.144 0.000 1.207 144 D CA 1.194 55.254 54.000 0.099 0.000 0.764 144 D CB -1.408 39.446 40.800 0.090 0.000 0.948 144 D HN 0.444 nan 8.370 nan 0.000 0.404 145 Y N -1.321 119.017 120.300 0.063 0.000 2.587 145 Y HA 0.813 5.363 4.550 0.000 0.000 0.337 145 Y C -0.747 175.289 175.900 0.227 0.000 1.065 145 Y CA -1.907 56.170 58.100 -0.039 0.000 1.126 145 Y CB 1.569 39.791 38.460 -0.397 0.000 1.279 145 Y HN -0.004 nan 8.280 nan 0.000 0.489 146 F N 2.724 122.797 119.950 0.206 0.000 2.660 146 F HA 0.581 5.108 4.527 0.000 0.000 0.320 146 F C -3.206 172.834 175.800 0.400 0.000 1.099 146 F CA -1.805 56.369 58.000 0.289 0.000 1.061 146 F CB 2.056 41.165 39.000 0.182 0.000 1.300 146 F HN 0.471 nan 8.300 nan 0.000 0.479 147 P HA 0.279 nan 4.420 nan 0.000 0.314 147 P C -0.965 176.260 177.300 -0.125 0.000 1.306 147 P CA -0.270 62.358 63.100 -0.787 0.000 0.782 147 P CB 1.316 32.420 31.700 -0.992 0.000 1.337 148 E N 0.197 120.188 120.200 -0.349 0.000 2.408 148 E HA 0.206 4.556 4.350 0.000 0.000 0.259 148 E C -1.703 174.848 176.600 -0.082 0.000 1.110 148 E CA -0.780 55.502 56.400 -0.196 0.000 0.929 148 E CB -0.211 29.243 29.700 -0.409 0.000 0.971 148 E HN 0.448 nan 8.360 nan 0.000 0.438 149 P HA 0.398 nan 4.420 nan 0.000 0.293 149 P C -1.163 176.147 177.300 0.016 0.000 1.305 149 P CA -0.618 62.483 63.100 0.002 0.000 0.874 149 P CB 1.679 33.361 31.700 -0.031 0.000 1.288 150 V N -0.426 119.437 119.914 -0.086 0.000 2.962 150 V HA 0.676 4.796 4.120 0.000 0.000 0.313 150 V C -0.722 175.304 176.094 -0.113 0.000 1.099 150 V CA -0.386 61.800 62.300 -0.190 0.000 0.971 150 V CB 2.165 33.631 31.823 -0.595 0.000 1.028 150 V HN 0.956 nan 8.190 nan 0.000 0.430 151 T N 2.430 116.925 114.554 -0.097 0.000 2.863 151 T HA 0.837 5.187 4.350 0.000 0.000 0.285 151 T C -1.090 173.564 174.700 -0.077 0.000 1.009 151 T CA -0.675 61.389 62.100 -0.061 0.000 0.989 151 T CB 1.635 70.475 68.868 -0.045 0.000 1.004 151 T HN 0.649 nan 8.240 nan 0.000 0.455 152 V N 2.630 122.517 119.914 -0.045 0.000 2.638 152 V HA 0.799 4.919 4.120 0.000 0.000 0.306 152 V C -0.037 176.030 176.094 -0.044 0.000 1.052 152 V CA -0.743 61.507 62.300 -0.083 0.000 0.885 152 V CB 1.734 33.532 31.823 -0.041 0.000 0.999 152 V HN 1.313 nan 8.190 nan 0.000 0.424 153 S N 2.567 118.186 115.700 -0.135 0.000 2.667 153 S HA 0.846 5.316 4.470 0.000 0.000 0.292 153 S C -1.802 172.682 174.600 -0.194 0.000 1.126 153 S CA -0.787 57.398 58.200 -0.025 0.000 0.881 153 S CB 2.014 65.212 63.200 -0.003 0.000 1.132 153 S HN 0.520 nan 8.310 nan 0.000 0.492 154 W N 0.791 122.119 121.300 0.047 0.000 2.702 154 W HA 0.552 5.212 4.660 0.000 0.000 0.331 154 W C -0.220 176.334 176.519 0.059 0.000 1.049 154 W CA -0.267 57.119 57.345 0.070 0.000 1.230 154 W CB 0.892 30.415 29.460 0.104 0.000 1.408 154 W HN 0.832 nan 8.180 nan 0.000 0.492 155 N N 1.937 120.770 118.700 0.221 0.000 2.714 155 N HA -0.235 4.505 4.740 0.000 0.000 0.252 155 N C 0.115 175.670 175.510 0.074 0.000 1.014 155 N CA 1.632 54.761 53.050 0.130 0.000 0.735 155 N CB -1.655 36.920 38.487 0.148 0.000 0.924 155 N HN 0.546 nan 8.380 nan 0.000 0.540 156 S N -2.647 113.073 115.700 0.034 0.000 3.587 156 S HA -0.155 4.315 4.470 0.000 0.000 0.337 156 S C 1.392 176.012 174.600 0.034 0.000 1.119 156 S CA 1.820 60.029 58.200 0.015 0.000 0.976 156 S CB -1.580 61.624 63.200 0.007 0.000 0.922 156 S HN 1.636 nan 8.310 nan 0.000 0.503 157 G N -0.350 108.489 108.800 0.065 0.000 2.205 157 G HA2 -0.185 3.775 3.960 0.000 0.000 0.261 157 G HA3 -0.185 3.775 3.960 0.000 0.000 0.261 157 G C 0.880 175.826 174.900 0.076 0.000 0.980 157 G CA 0.901 46.044 45.100 0.072 0.000 0.632 157 G HN 1.741 nan 8.290 nan 0.000 0.533 158 A N -0.964 121.902 122.820 0.077 0.000 2.066 158 A HA 0.546 4.866 4.320 0.000 0.000 0.218 158 A C 1.161 178.797 177.584 0.086 0.000 1.157 158 A CA 1.670 53.746 52.037 0.066 0.000 0.670 158 A CB 0.068 19.098 19.000 0.050 0.000 0.804 158 A HN 1.343 nan 8.150 nan 0.000 0.453 159 L N 0.522 121.826 121.223 0.136 0.000 2.298 159 L HA 0.509 4.849 4.340 0.000 0.000 0.284 159 L C 0.804 177.762 176.870 0.148 0.000 1.013 159 L CA 0.808 55.739 54.840 0.152 0.000 0.824 159 L CB 1.610 43.806 42.059 0.228 0.000 1.221 159 L HN 0.240 nan 8.230 nan 0.000 0.418 160 T N -0.986 113.620 114.554 0.086 0.000 2.980 160 T HA 0.161 4.512 4.350 0.000 0.000 0.252 160 T C 0.768 175.480 174.700 0.021 0.000 0.962 160 T CA 0.410 62.549 62.100 0.066 0.000 0.932 160 T CB -0.100 68.798 68.868 0.050 0.000 1.188 160 T HN 0.483 nan 8.240 nan 0.000 0.500 161 S N 1.114 116.821 115.700 0.013 0.000 2.516 161 S HA 0.446 4.916 4.470 0.000 0.000 0.282 161 S C 1.592 176.169 174.600 -0.038 0.000 1.286 161 S CA 0.698 58.892 58.200 -0.010 0.000 1.066 161 S CB -0.532 62.669 63.200 0.001 0.000 0.884 161 S HN 1.433 nan 8.310 nan 0.000 0.491 162 G N 3.098 111.868 108.800 -0.050 0.000 2.148 162 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 162 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 162 G C 0.048 174.891 174.900 -0.095 0.000 0.981 162 G CA 0.182 45.239 45.100 -0.071 0.000 0.670 162 G HN 0.974 nan 8.290 nan 0.000 0.528 163 V N 0.414 120.282 119.914 -0.077 0.000 2.465 163 V HA 0.603 4.724 4.120 0.000 0.000 0.279 163 V C 0.255 176.382 176.094 0.054 0.000 1.045 163 V CA -0.289 61.970 62.300 -0.068 0.000 0.938 163 V CB 1.684 33.496 31.823 -0.018 0.000 0.986 163 V HN 0.441 nan 8.190 nan 0.000 0.467 164 H N 2.287 121.344 119.070 -0.021 0.000 3.108 164 H HA 0.389 4.945 4.556 0.000 0.000 0.329 164 H C -0.836 174.524 175.328 0.053 0.000 0.978 164 H CA -0.494 55.517 56.048 -0.061 0.000 1.413 164 H CB 1.242 30.919 29.762 -0.143 0.000 1.670 164 H HN 0.670 nan 8.280 nan 0.000 0.512 165 T N 5.697 120.411 114.554 0.268 0.000 2.767 165 T HA 0.230 4.580 4.350 0.000 0.000 0.288 165 T C -0.465 174.314 174.700 0.132 0.000 0.963 165 T CA -0.307 61.948 62.100 0.259 0.000 1.019 165 T CB 0.180 69.180 68.868 0.220 0.000 0.923 165 T HN 0.222 nan 8.240 nan 0.000 0.468 166 F N 3.213 123.182 119.950 0.031 0.000 2.399 166 F HA 0.455 4.982 4.527 0.000 0.000 0.328 166 F C -1.789 174.053 175.800 0.070 0.000 1.084 166 F CA -2.612 55.391 58.000 0.006 0.000 1.053 166 F CB 0.110 39.066 39.000 -0.072 0.000 1.209 166 F HN 0.330 nan 8.300 nan 0.000 0.502 167 P HA 0.165 nan 4.420 nan 0.000 0.267 167 P C -0.826 176.603 177.300 0.215 0.000 1.200 167 P CA -0.135 63.078 63.100 0.189 0.000 0.772 167 P CB 0.478 32.269 31.700 0.153 0.000 0.855 168 A N 2.653 125.602 122.820 0.215 0.000 2.366 168 A HA 0.354 4.674 4.320 0.000 0.000 0.249 168 A C -0.119 177.601 177.584 0.226 0.000 1.084 168 A CA -0.226 51.962 52.037 0.251 0.000 0.794 168 A CB 0.258 19.449 19.000 0.318 0.000 1.034 168 A HN 0.438 nan 8.150 nan 0.000 0.491 169 V N 1.800 121.824 119.914 0.183 0.000 2.630 169 V HA 0.581 4.701 4.120 0.000 0.000 0.305 169 V C -0.885 175.237 176.094 0.047 0.000 1.046 169 V CA -0.773 61.591 62.300 0.107 0.000 0.934 169 V CB 1.526 33.383 31.823 0.057 0.000 1.003 169 V HN 0.883 nan 8.190 nan 0.000 0.451 170 L N 6.184 127.379 121.223 -0.046 0.000 2.272 170 L HA 0.536 4.876 4.340 0.000 0.000 0.289 170 L C 0.072 176.832 176.870 -0.183 0.000 1.032 170 L CA 0.329 55.003 54.840 -0.275 0.000 0.810 170 L CB 1.437 43.312 42.059 -0.306 0.000 1.205 170 L HN 0.794 nan 8.230 nan 0.000 0.422 171 Q N 1.789 121.466 119.800 -0.205 0.000 2.249 171 Q HA 0.269 4.609 4.340 0.000 0.000 0.226 171 Q C 1.216 177.143 176.000 -0.121 0.000 0.983 171 Q CA 0.227 55.955 55.803 -0.125 0.000 0.930 171 Q CB 0.934 29.611 28.738 -0.101 0.000 1.193 171 Q HN 0.810 nan 8.270 nan 0.000 0.508 172 S N -0.373 115.279 115.700 -0.080 0.000 2.419 172 S HA -0.195 4.275 4.470 0.000 0.000 0.233 172 S C 1.817 176.369 174.600 -0.080 0.000 1.016 172 S CA 1.427 59.586 58.200 -0.067 0.000 0.974 172 S CB -0.456 62.716 63.200 -0.046 0.000 0.786 172 S HN 0.679 nan 8.310 nan 0.000 0.492 173 S N 0.708 116.354 115.700 -0.089 0.000 2.474 173 S HA 0.315 4.785 4.470 0.000 0.000 0.235 173 S C 1.759 176.273 174.600 -0.143 0.000 0.997 173 S CA 0.810 58.950 58.200 -0.099 0.000 0.949 173 S CB -0.890 62.260 63.200 -0.084 0.000 0.766 173 S HN 1.582 nan 8.310 nan 0.000 0.517 174 G N 0.339 109.039 108.800 -0.166 0.000 2.176 174 G HA2 -0.184 3.776 3.960 0.000 0.000 0.232 174 G HA3 -0.184 3.776 3.960 0.000 0.000 0.232 174 G C -0.092 174.686 174.900 -0.204 0.000 0.986 174 G CA 0.078 45.057 45.100 -0.200 0.000 0.643 174 G HN 0.517 nan 8.290 nan 0.000 0.522 175 L N 0.245 121.354 121.223 -0.190 0.000 2.357 175 L HA 0.695 5.035 4.340 0.000 0.000 0.273 175 L C 0.503 177.196 176.870 -0.296 0.000 1.080 175 L CA -1.289 53.481 54.840 -0.117 0.000 0.803 175 L CB 0.755 42.780 42.059 -0.058 0.000 1.174 175 L HN 0.091 nan 8.230 nan 0.000 0.443 176 Y N -0.041 120.050 120.300 -0.350 0.000 2.488 176 Y HA 0.539 5.089 4.550 0.000 0.000 0.325 176 Y C 0.283 175.882 175.900 -0.503 0.000 1.204 176 Y CA -0.519 57.275 58.100 -0.510 0.000 1.229 176 Y CB 1.971 39.930 38.460 -0.834 0.000 1.274 176 Y HN 0.448 nan 8.280 nan 0.000 0.493 177 S N 1.497 117.206 115.700 0.014 0.000 2.533 177 S HA 0.756 5.226 4.470 0.000 0.000 0.271 177 S C -1.764 172.997 174.600 0.268 0.000 1.143 177 S CA -0.767 57.552 58.200 0.199 0.000 0.891 177 S CB 1.728 65.000 63.200 0.121 0.000 1.105 177 S HN 0.540 nan 8.310 nan 0.000 0.468 178 L N -0.746 120.664 121.223 0.313 0.000 2.491 178 L HA 1.002 5.342 4.340 0.000 0.000 0.254 178 L C -0.708 176.268 176.870 0.176 0.000 1.048 178 L CA -0.541 54.442 54.840 0.239 0.000 0.855 178 L CB 1.348 43.575 42.059 0.280 0.000 1.466 178 L HN 0.481 nan 8.230 nan 0.000 0.409 179 S N -0.250 115.543 115.700 0.155 0.000 2.570 179 S HA 0.833 5.303 4.470 0.000 0.000 0.286 179 S C -1.080 173.671 174.600 0.252 0.000 1.099 179 S CA -0.608 57.672 58.200 0.132 0.000 0.913 179 S CB 1.714 64.900 63.200 -0.023 0.000 1.085 179 S HN 0.871 nan 8.310 nan 0.000 0.480 180 S N 1.628 117.504 115.700 0.294 0.000 2.594 180 S HA 0.759 5.229 4.470 0.000 0.000 0.296 180 S C -0.975 173.878 174.600 0.421 0.000 1.124 180 S CA -0.589 57.867 58.200 0.426 0.000 1.011 180 S CB 0.584 64.086 63.200 0.504 0.000 1.016 180 S HN 0.815 nan 8.310 nan 0.000 0.485 181 V N 2.352 122.435 119.914 0.282 0.000 2.876 181 V HA 0.954 5.074 4.120 0.000 0.000 0.312 181 V C -0.607 175.380 176.094 -0.178 0.000 1.085 181 V CA -0.801 61.527 62.300 0.048 0.000 0.945 181 V CB 1.409 33.274 31.823 0.070 0.000 1.017 181 V HN 0.716 nan 8.190 nan 0.000 0.428 182 V N 2.582 122.223 119.914 -0.455 0.000 2.604 182 V HA 0.731 4.851 4.120 0.000 0.000 0.305 182 V C -0.019 175.859 176.094 -0.361 0.000 1.043 182 V CA 0.222 62.213 62.300 -0.515 0.000 0.888 182 V CB 2.266 33.536 31.823 -0.922 0.000 0.995 182 V HN 1.167 nan 8.190 nan 0.000 0.429 183 T N 6.554 120.970 114.554 -0.231 0.000 2.799 183 T HA 0.672 5.022 4.350 0.000 0.000 0.286 183 T C -0.391 174.204 174.700 -0.175 0.000 0.973 183 T CA -0.097 61.904 62.100 -0.165 0.000 1.035 183 T CB 1.207 70.027 68.868 -0.080 0.000 0.932 183 T HN 1.203 nan 8.240 nan 0.000 0.469 184 V N 1.579 121.392 119.914 -0.168 0.000 3.078 184 V HA 0.751 4.871 4.120 0.000 0.000 0.311 184 V C -3.168 172.890 176.094 -0.059 0.000 1.138 184 V CA -3.375 58.854 62.300 -0.118 0.000 1.007 184 V CB 1.823 33.539 31.823 -0.179 0.000 1.045 184 V HN 0.466 nan 8.190 nan 0.000 0.432 185 P HA 0.258 nan 4.420 nan 0.000 0.267 185 P C 0.797 178.097 177.300 -0.001 0.000 1.209 185 P CA 0.436 63.533 63.100 -0.005 0.000 0.763 185 P CB 1.016 32.722 31.700 0.011 0.000 0.816 186 S N 2.360 118.056 115.700 -0.007 0.000 2.365 186 S HA -0.174 4.296 4.470 0.000 0.000 0.225 186 S C 1.759 176.366 174.600 0.011 0.000 1.039 186 S CA 2.052 60.250 58.200 -0.002 0.000 1.033 186 S CB -0.839 62.358 63.200 -0.005 0.000 0.887 186 S HN 0.667 nan 8.310 nan 0.000 0.447 187 S N 1.451 117.158 115.700 0.011 0.000 2.595 187 S HA -0.002 4.468 4.470 0.000 0.000 0.235 187 S C 1.514 176.128 174.600 0.024 0.000 0.974 187 S CA 0.855 59.064 58.200 0.016 0.000 0.942 187 S CB -0.406 62.801 63.200 0.012 0.000 0.766 187 S HN 0.569 nan 8.310 nan 0.000 0.536 188 S N 0.442 116.162 115.700 0.033 0.000 2.511 188 S HA 0.328 4.798 4.470 0.000 0.000 0.214 188 S C 0.478 175.122 174.600 0.073 0.000 0.997 188 S CA -0.658 57.572 58.200 0.050 0.000 0.908 188 S CB -0.578 62.659 63.200 0.061 0.000 0.803 188 S HN 0.486 nan 8.310 nan 0.000 0.504 189 L N 2.176 123.441 121.223 0.070 0.000 2.540 189 L HA 0.345 4.685 4.340 0.000 0.000 0.276 189 L C 1.627 178.542 176.870 0.075 0.000 1.212 189 L CA 1.119 56.014 54.840 0.092 0.000 0.893 189 L CB 0.063 42.161 42.059 0.064 0.000 1.138 189 L HN 0.595 nan 8.230 nan 0.000 0.491 190 G N 1.509 110.362 108.800 0.087 0.000 2.232 190 G HA2 -0.311 3.649 3.960 0.000 0.000 0.226 190 G HA3 -0.311 3.649 3.960 0.000 0.000 0.226 190 G C 0.901 175.821 174.900 0.033 0.000 0.996 190 G CA 0.425 45.558 45.100 0.054 0.000 0.626 190 G HN 0.596 nan 8.290 nan 0.000 0.509 191 T N 0.330 114.906 114.554 0.036 0.000 2.951 191 T HA 0.283 4.633 4.350 0.000 0.000 0.268 191 T C 1.039 175.724 174.700 -0.026 0.000 1.073 191 T CA 2.450 64.556 62.100 0.011 0.000 1.134 191 T CB -0.125 68.755 68.868 0.020 0.000 0.884 191 T HN 1.074 nan 8.240 nan 0.000 0.479 192 Q N -0.495 119.268 119.800 -0.061 0.000 2.832 192 Q HA 0.503 4.843 4.340 0.000 0.000 0.331 192 Q C -1.089 174.762 176.000 -0.248 0.000 0.833 192 Q CA -1.051 54.654 55.803 -0.164 0.000 0.794 192 Q CB 1.095 29.688 28.738 -0.242 0.000 1.387 192 Q HN 0.179 nan 8.270 nan 0.000 0.508 193 T N -1.785 112.577 114.554 -0.320 0.000 2.940 193 T HA 0.691 5.041 4.350 0.000 0.000 0.288 193 T C -1.235 173.185 174.700 -0.467 0.000 1.033 193 T CA -0.494 61.457 62.100 -0.249 0.000 1.033 193 T CB 0.890 69.711 68.868 -0.078 0.000 1.079 193 T HN 0.459 nan 8.240 nan 0.000 0.496 194 Y N 0.028 120.413 120.300 0.142 0.000 2.329 194 Y HA 0.525 5.075 4.550 0.000 0.000 0.328 194 Y C 0.109 176.194 175.900 0.310 0.000 0.992 194 Y CA -0.774 57.483 58.100 0.260 0.000 1.151 194 Y CB 2.324 40.930 38.460 0.243 0.000 1.150 194 Y HN 0.783 nan 8.280 nan 0.000 0.450 195 T N 2.877 117.659 114.554 0.379 0.000 2.812 195 T HA 0.406 4.756 4.350 0.000 0.000 0.282 195 T C -0.495 174.104 174.700 -0.168 0.000 0.990 195 T CA -0.694 61.475 62.100 0.115 0.000 0.960 195 T CB 0.293 69.181 68.868 0.034 0.000 0.948 195 T HN 0.752 nan 8.240 nan 0.000 0.438 196 c N 3.078 121.334 118.600 -0.574 0.000 2.388 196 c HA 0.670 5.240 4.570 0.000 0.000 0.362 196 c C 0.068 173.840 174.090 -0.530 0.000 1.266 196 c CA -1.179 54.490 56.329 -1.100 0.000 2.028 196 c CB -1.085 40.563 42.510 -1.436 0.000 2.440 196 c HN 0.887 nan 8.230 nan 0.000 0.547 197 N N 2.086 120.515 118.700 -0.452 0.000 2.501 197 N HA 0.519 5.259 4.740 0.000 0.000 0.245 197 N C -0.936 174.435 175.510 -0.232 0.000 0.974 197 N CA -0.451 52.447 53.050 -0.253 0.000 0.941 197 N CB 1.584 39.971 38.487 -0.166 0.000 1.122 197 N HN 0.641 nan 8.380 nan 0.000 0.507 198 V N 2.102 121.895 119.914 -0.201 0.000 2.427 198 V HA 0.333 4.453 4.120 0.000 0.000 0.286 198 V C 0.001 176.022 176.094 -0.122 0.000 1.034 198 V CA -0.784 61.413 62.300 -0.172 0.000 0.893 198 V CB 1.181 32.896 31.823 -0.180 0.000 0.982 198 V HN 0.738 nan 8.190 nan 0.000 0.452 199 N N 2.495 121.132 118.700 -0.105 0.000 2.346 199 N HA 0.338 5.078 4.740 0.000 0.000 0.289 199 N C -1.076 174.413 175.510 -0.034 0.000 1.027 199 N CA -0.575 52.436 53.050 -0.066 0.000 0.864 199 N CB 1.105 39.553 38.487 -0.064 0.000 1.370 199 N HN 0.924 nan 8.380 nan 0.000 0.481 200 H N 3.600 122.591 119.070 -0.132 0.000 2.645 200 H HA 0.090 4.646 4.556 0.000 0.000 0.257 200 H C 0.463 175.746 175.328 -0.074 0.000 1.269 200 H CA -0.484 55.485 56.048 -0.132 0.000 1.409 200 H CB 1.098 30.782 29.762 -0.130 0.000 1.434 200 H HN 0.584 nan 8.280 nan 0.000 0.505 201 K N 4.196 124.460 120.400 -0.225 0.000 2.074 201 K HA -0.063 4.257 4.320 0.000 0.000 0.209 201 K C -1.141 175.275 176.600 -0.307 0.000 1.048 201 K CA 1.363 57.522 56.287 -0.214 0.000 0.926 201 K CB -0.857 31.558 32.500 -0.142 0.000 0.713 201 K HN 0.448 nan 8.250 nan 0.000 0.444 202 P HA -0.157 nan 4.420 nan 0.000 0.217 202 P C 0.759 177.890 177.300 -0.282 0.000 1.151 202 P CA 1.962 64.828 63.100 -0.389 0.000 0.849 202 P CB -0.042 31.386 31.700 -0.453 0.000 0.787 203 S N -3.441 112.041 115.700 -0.365 0.000 2.578 203 S HA 0.158 4.628 4.470 0.000 0.000 0.231 203 S C 0.348 174.929 174.600 -0.032 0.000 0.994 203 S CA -0.371 57.797 58.200 -0.054 0.000 0.956 203 S CB -1.172 62.137 63.200 0.182 0.000 0.870 203 S HN 0.033 nan 8.310 nan 0.000 0.494 204 N N 1.200 119.844 118.700 -0.092 0.000 2.688 204 N HA -0.126 4.614 4.740 0.000 0.000 0.258 204 N C -1.179 174.323 175.510 -0.013 0.000 1.016 204 N CA 1.141 54.160 53.050 -0.052 0.000 0.747 204 N CB -1.384 37.082 38.487 -0.036 0.000 0.895 204 N HN 0.452 nan 8.380 nan 0.000 0.543 205 T N 0.798 115.357 114.554 0.008 0.000 2.824 205 T HA 0.502 4.852 4.350 0.000 0.000 0.282 205 T C -0.094 174.607 174.700 0.002 0.000 0.993 205 T CA -0.651 61.466 62.100 0.027 0.000 0.967 205 T CB 1.961 70.878 68.868 0.083 0.000 0.960 205 T HN 0.049 nan 8.240 nan 0.000 0.441 206 K N 1.960 122.348 120.400 -0.021 0.000 2.443 206 K HA 0.746 5.067 4.320 0.000 0.000 0.252 206 K C -1.425 175.141 176.600 -0.057 0.000 0.933 206 K CA -0.838 55.423 56.287 -0.044 0.000 0.792 206 K CB 2.522 34.995 32.500 -0.044 0.000 1.185 206 K HN 0.289 nan 8.250 nan 0.000 0.425 207 V N 2.335 122.199 119.914 -0.082 0.000 2.638 207 V HA 0.291 4.411 4.120 0.000 0.000 0.306 207 V C -1.159 174.865 176.094 -0.117 0.000 1.052 207 V CA -0.949 61.293 62.300 -0.097 0.000 0.885 207 V CB 2.062 33.815 31.823 -0.117 0.000 0.999 207 V HN 0.724 nan 8.190 nan 0.000 0.424 208 D N 3.726 124.065 120.400 -0.101 0.000 2.425 208 D HA 0.484 5.124 4.640 0.000 0.000 0.240 208 D C -0.521 175.722 176.300 -0.094 0.000 1.080 208 D CA -0.477 53.458 54.000 -0.107 0.000 0.836 208 D CB 2.446 43.201 40.800 -0.075 0.000 1.125 208 D HN 0.473 nan 8.370 nan 0.000 0.525 209 K N 1.972 122.303 120.400 -0.114 0.000 2.502 209 K HA 0.282 4.602 4.320 0.000 0.000 0.254 209 K C -0.675 175.909 176.600 -0.026 0.000 0.947 209 K CA -0.739 55.506 56.287 -0.071 0.000 0.834 209 K CB 1.569 34.017 32.500 -0.087 0.000 1.112 209 K HN 0.170 nan 8.250 nan 0.000 0.427 210 R N 3.225 123.738 120.500 0.022 0.000 2.438 210 R HA 0.351 4.691 4.340 0.000 0.000 0.287 210 R C -1.024 175.351 176.300 0.125 0.000 1.077 210 R CA -0.466 55.684 56.100 0.084 0.000 1.034 210 R CB 0.768 31.109 30.300 0.069 0.000 0.993 210 R HN 0.430 nan 8.270 nan 0.000 0.459 211 V N 4.628 124.670 119.914 0.213 0.000 2.347 211 V HA 0.227 4.347 4.120 0.000 0.000 0.280 211 V C -0.489 175.723 176.094 0.197 0.000 1.021 211 V CA -0.535 61.895 62.300 0.216 0.000 0.847 211 V CB 1.373 33.378 31.823 0.303 0.000 0.990 211 V HN 0.815 nan 8.190 nan 0.000 0.444 212 E N 5.129 125.412 120.200 0.139 0.000 2.113 212 E HA 0.560 4.910 4.350 0.000 0.000 0.273 212 E C -0.969 175.687 176.600 0.095 0.000 0.924 212 E CA -0.385 56.087 56.400 0.119 0.000 0.764 212 E CB 1.803 31.556 29.700 0.089 0.000 1.104 212 E HN 0.537 nan 8.360 nan 0.000 0.406 213 L N 2.418 123.696 121.223 0.093 0.000 2.344 213 L HA 0.414 4.754 4.340 0.000 0.000 0.272 213 L C 0.421 177.323 176.870 0.053 0.000 1.035 213 L CA -1.166 53.711 54.840 0.061 0.000 0.807 213 L CB 1.042 43.127 42.059 0.043 0.000 1.237 213 L HN 0.288 nan 8.230 nan 0.000 0.442 214 K N 1.378 121.800 120.400 0.038 0.000 2.368 214 K HA 0.159 4.479 4.320 0.000 0.000 0.282 214 K C -0.389 176.229 176.600 0.031 0.000 1.035 214 K CA -0.053 56.254 56.287 0.032 0.000 0.973 214 K CB 0.866 33.381 32.500 0.024 0.000 0.957 214 K HN 0.513 nan 8.250 nan 0.000 0.474 215 T N 6.069 120.642 114.554 0.031 0.000 2.870 215 T HA 0.153 4.503 4.350 0.000 0.000 0.300 215 T C -2.198 172.515 174.700 0.022 0.000 0.989 215 T CA -1.072 61.046 62.100 0.030 0.000 1.139 215 T CB 0.561 69.447 68.868 0.030 0.000 0.920 215 T HN 0.291 nan 8.240 nan 0.000 0.537 216 P HA 0.097 nan 4.420 nan 0.000 0.264 216 P C -0.033 177.275 177.300 0.013 0.000 1.179 216 P CA 0.168 63.276 63.100 0.014 0.000 0.763 216 P CB 0.404 32.112 31.700 0.013 0.000 0.806 217 T N 0.000 114.560 114.554 0.010 0.000 3.816 217 T HA 0.000 4.350 4.350 0.000 0.000 0.228 217 T CA 0.000 62.106 62.100 0.009 0.000 1.349 217 T CB 0.000 68.873 68.868 0.008 0.000 0.612 217 T HN 0.000 nan 8.240 nan 0.000 0.658