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 1rxy_1_B DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.574 174.600 -0.044 0.000 1.055 4 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 4 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 5 D N 1.343 121.729 120.400 -0.024 0.000 2.349 5 D HA 0.149 4.789 4.640 0.000 0.000 0.215 5 D C 0.918 177.218 176.300 0.000 0.000 1.016 5 D CA 1.096 55.090 54.000 -0.010 0.000 0.870 5 D CB 0.474 41.274 40.800 0.000 0.000 0.917 5 D HN 0.534 nan 8.370 nan 0.000 0.524 6 V N -2.799 117.109 119.914 -0.009 0.000 3.074 6 V HA 0.387 4.507 4.120 0.000 0.000 0.314 6 V C 0.780 176.874 176.094 -0.001 0.000 1.117 6 V CA -1.032 61.280 62.300 0.019 0.000 1.014 6 V CB 1.719 33.559 31.823 0.027 0.000 1.057 6 V HN -0.160 nan 8.190 nan 0.000 0.438 7 F N 0.759 120.629 119.950 -0.133 0.000 2.206 7 F HA 0.087 4.614 4.527 0.000 0.000 0.298 7 F C 1.897 177.476 175.800 -0.367 0.000 1.090 7 F CA 2.375 60.212 58.000 -0.272 0.000 1.323 7 F CB 0.083 38.864 39.000 -0.365 0.000 1.028 7 F HN 0.828 nan 8.300 nan 0.000 0.492 8 H N -1.559 117.568 119.070 0.095 0.000 2.594 8 H HA 0.241 4.797 4.556 -0.000 0.000 0.274 8 H C 1.979 177.259 175.328 -0.080 0.000 0.982 8 H CA 0.719 56.777 56.048 0.017 0.000 1.228 8 H CB 0.005 29.786 29.762 0.030 0.000 1.447 8 H HN 0.103 nan 8.280 nan 0.000 0.485 9 L N -0.150 121.073 121.223 -0.000 0.000 2.313 9 L HA 0.133 4.473 4.340 0.000 0.000 0.214 9 L C 1.037 177.984 176.870 0.128 0.000 1.119 9 L CA 0.734 55.597 54.840 0.039 0.000 0.809 9 L CB -0.197 41.850 42.059 -0.020 0.000 0.933 9 L HN 0.556 nan 8.230 nan 0.000 0.449 10 G N 1.273 110.044 108.800 -0.048 0.000 2.256 10 G HA2 -0.258 3.702 3.960 0.000 0.000 0.272 10 G HA3 -0.258 3.702 3.960 0.000 0.000 0.272 10 G C -0.252 174.694 174.900 0.077 0.000 1.076 10 G CA -0.037 45.031 45.100 -0.054 0.000 0.882 10 G HN 0.236 nan 8.290 nan 0.000 0.497 11 L N 0.155 121.396 121.223 0.030 0.000 2.370 11 L HA 0.787 5.127 4.340 0.000 0.000 0.266 11 L C 0.757 177.633 176.870 0.009 0.000 1.002 11 L CA -0.606 54.252 54.840 0.030 0.000 0.818 11 L CB 2.410 44.492 42.059 0.038 0.000 1.325 11 L HN 0.364 nan 8.230 nan 0.000 0.418 12 T N -2.674 111.883 114.554 0.006 0.000 2.952 12 T HA 0.288 4.638 4.350 0.000 0.000 0.286 12 T C 0.676 175.378 174.700 0.004 0.000 1.024 12 T CA -0.776 61.324 62.100 0.001 0.000 1.029 12 T CB 2.176 71.042 68.868 -0.004 0.000 1.094 12 T HN 0.654 nan 8.240 nan 0.000 0.515 13 K N 0.739 121.141 120.400 0.003 0.000 2.097 13 K HA -0.183 4.138 4.320 0.000 0.000 0.206 13 K C 2.116 178.716 176.600 0.000 0.000 1.049 13 K CA 1.660 57.950 56.287 0.004 0.000 0.933 13 K CB -0.366 32.137 32.500 0.004 0.000 0.717 13 K HN 0.687 nan 8.250 nan 0.000 0.442 14 N N 1.154 119.853 118.700 -0.002 0.000 2.149 14 N HA -0.197 4.543 4.740 0.000 0.000 0.188 14 N C 1.124 176.630 175.510 -0.006 0.000 1.019 14 N CA 1.973 55.020 53.050 -0.005 0.000 0.857 14 N CB -0.198 38.285 38.487 -0.007 0.000 0.997 14 N HN 0.195 nan 8.380 nan 0.000 0.426 15 D N -0.344 120.052 120.400 -0.006 0.000 2.190 15 D HA -0.141 4.499 4.640 0.000 0.000 0.200 15 D C 1.590 177.887 176.300 -0.006 0.000 0.992 15 D CA 0.793 54.787 54.000 -0.009 0.000 0.854 15 D CB -0.195 40.602 40.800 -0.006 0.000 0.936 15 D HN 0.304 nan 8.370 nan 0.000 0.462 16 L N 0.246 121.468 121.223 -0.001 0.000 2.395 16 L HA 0.013 4.353 4.340 0.000 0.000 0.218 16 L C 0.821 177.689 176.870 -0.004 0.000 1.130 16 L CA 0.622 55.462 54.840 -0.000 0.000 0.826 16 L CB -0.338 41.720 42.059 -0.001 0.000 0.941 16 L HN 0.038 nan 8.230 nan 0.000 0.451 17 Q N -0.483 119.314 119.800 -0.005 0.000 2.457 17 Q HA -0.291 4.049 4.340 0.000 0.000 0.283 17 Q C 1.121 177.117 176.000 -0.006 0.000 1.234 17 Q CA 0.407 56.207 55.803 -0.005 0.000 0.877 17 Q CB -2.267 26.468 28.738 -0.004 0.000 1.250 17 Q HN 0.620 nan 8.270 nan 0.000 0.481 18 G N -1.782 107.013 108.800 -0.008 0.000 2.176 18 G HA2 -0.239 3.721 3.960 0.000 0.000 0.253 18 G HA3 -0.239 3.721 3.960 0.000 0.000 0.253 18 G C 0.297 175.187 174.900 -0.017 0.000 0.979 18 G CA 0.169 45.263 45.100 -0.010 0.000 0.641 18 G HN 1.163 nan 8.290 nan 0.000 0.530 19 A N 0.346 123.154 122.820 -0.019 0.000 2.540 19 A HA 0.590 4.910 4.320 0.000 0.000 0.239 19 A C 1.478 179.032 177.584 -0.050 0.000 1.061 19 A CA 1.851 53.869 52.037 -0.032 0.000 0.758 19 A CB 0.233 19.216 19.000 -0.028 0.000 0.991 19 A HN 1.671 nan 8.150 nan 0.000 0.502 20 T N 0.083 114.597 114.554 -0.068 0.000 3.043 20 T HA 0.406 4.756 4.350 0.000 0.000 0.272 20 T C 0.042 174.643 174.700 -0.165 0.000 0.990 20 T CA 0.027 62.068 62.100 -0.098 0.000 0.897 20 T CB -0.451 68.377 68.868 -0.067 0.000 1.111 20 T HN 0.516 nan 8.240 nan 0.000 0.529 21 L N 1.728 122.859 121.223 -0.154 0.000 2.365 21 L HA 0.871 5.211 4.340 0.000 0.000 0.273 21 L C -1.266 175.493 176.870 -0.185 0.000 1.000 21 L CA -0.927 53.797 54.840 -0.194 0.000 0.819 21 L CB 1.846 43.836 42.059 -0.116 0.000 1.284 21 L HN 0.230 nan 8.230 nan 0.000 0.418 22 A N 5.726 128.392 122.820 -0.257 0.000 2.371 22 A HA 0.703 5.023 4.320 0.000 0.000 0.311 22 A C -0.967 176.587 177.584 -0.050 0.000 1.068 22 A CA -0.552 51.402 52.037 -0.138 0.000 0.744 22 A CB 1.067 19.980 19.000 -0.145 0.000 1.239 22 A HN 0.667 nan 8.150 nan 0.000 0.435 23 I N 2.542 123.114 120.570 0.004 0.000 2.342 23 I HA 0.359 4.529 4.170 0.000 0.000 0.291 23 I C -0.178 175.980 176.117 0.069 0.000 1.010 23 I CA -0.591 60.728 61.300 0.032 0.000 1.308 23 I CB 1.703 39.711 38.000 0.012 0.000 1.400 23 I HN 0.456 nan 8.210 nan 0.000 0.488 24 V N 5.616 125.584 119.914 0.090 0.000 2.276 24 V HA 0.490 4.610 4.120 0.000 0.000 0.268 24 V C -2.493 173.644 176.094 0.073 0.000 1.032 24 V CA -1.842 60.524 62.300 0.110 0.000 0.810 24 V CB 0.310 32.233 31.823 0.167 0.000 1.060 24 V HN 0.470 nan 8.190 nan 0.000 0.446 25 P HA 0.330 nan 4.420 nan 0.000 0.276 25 P C 0.968 178.290 177.300 0.037 0.000 1.261 25 P CA 0.246 63.365 63.100 0.032 0.000 0.800 25 P CB 1.786 33.494 31.700 0.013 0.000 1.066 26 G N -0.565 108.246 108.800 0.018 0.000 2.426 26 G HA2 -0.059 3.902 3.960 0.000 0.000 0.214 26 G HA3 -0.059 3.902 3.960 0.000 0.000 0.214 26 G C 0.225 175.121 174.900 -0.007 0.000 1.156 26 G CA 0.420 45.525 45.100 0.009 0.000 0.802 26 G HN 0.527 nan 8.290 nan 0.000 0.534 27 D N 0.298 120.691 120.400 -0.012 0.000 2.274 27 D HA 0.287 4.927 4.640 0.000 0.000 0.239 27 D C -1.247 175.043 176.300 -0.017 0.000 1.104 27 D CA -2.538 51.446 54.000 -0.025 0.000 0.840 27 D CB 2.171 42.952 40.800 -0.030 0.000 1.100 27 D HN -0.047 nan 8.370 nan 0.000 0.477 28 P HA -0.142 nan 4.420 nan 0.000 0.219 28 P C 0.742 178.041 177.300 -0.002 0.000 1.146 28 P CA 0.878 63.982 63.100 0.007 0.000 0.808 28 P CB 0.366 32.067 31.700 0.003 0.000 0.779 29 D N -0.588 119.799 120.400 -0.021 0.000 2.347 29 D HA -0.079 4.561 4.640 0.000 0.000 0.215 29 D C 2.023 178.284 176.300 -0.065 0.000 0.976 29 D CA 0.746 54.725 54.000 -0.034 0.000 0.884 29 D CB -0.339 40.443 40.800 -0.031 0.000 0.915 29 D HN -0.027 nan 8.370 nan 0.000 0.526 30 R N -0.242 120.221 120.500 -0.062 0.000 2.276 30 R HA 0.217 4.558 4.340 0.000 0.000 0.196 30 R C 2.131 178.358 176.300 -0.122 0.000 0.961 30 R CA 0.830 56.882 56.100 -0.080 0.000 1.024 30 R CB -1.160 29.110 30.300 -0.050 0.000 0.940 30 R HN 0.210 nan 8.270 nan 0.000 0.480 31 V N 0.816 120.652 119.914 -0.130 0.000 2.307 31 V HA -0.255 3.865 4.120 0.000 0.000 0.245 31 V C 2.474 178.297 176.094 -0.452 0.000 1.045 31 V CA 2.227 64.421 62.300 -0.177 0.000 1.024 31 V CB -0.282 31.517 31.823 -0.039 0.000 0.651 31 V HN 0.730 nan 8.190 nan 0.000 0.449 32 E N 0.765 120.561 120.200 -0.674 0.000 2.077 32 E HA -0.251 4.099 4.350 0.000 0.000 0.193 32 E C 2.382 178.621 176.600 -0.602 0.000 0.989 32 E CA 1.821 57.571 56.400 -1.084 0.000 0.800 32 E CB -0.135 29.045 29.700 -0.867 0.000 0.746 32 E HN 0.618 nan 8.360 nan 0.000 0.452 33 K N 0.692 120.885 120.400 -0.345 0.000 2.097 33 K HA -0.105 4.216 4.320 0.000 0.000 0.206 33 K C 1.861 178.357 176.600 -0.174 0.000 1.049 33 K CA 1.531 57.690 56.287 -0.213 0.000 0.933 33 K CB -0.758 31.659 32.500 -0.139 0.000 0.717 33 K HN 0.218 nan 8.250 nan 0.000 0.442 34 I N 0.422 120.889 120.570 -0.171 0.000 2.233 34 I HA -0.121 4.049 4.170 0.000 0.000 0.243 34 I C 3.001 179.051 176.117 -0.111 0.000 1.093 34 I CA 1.012 62.245 61.300 -0.112 0.000 1.380 34 I CB -0.148 37.804 38.000 -0.080 0.000 1.067 34 I HN 0.354 nan 8.210 nan 0.000 0.413 35 A N 0.692 123.413 122.820 -0.166 0.000 1.972 35 A HA -0.140 4.180 4.320 0.000 0.000 0.219 35 A C 2.425 179.965 177.584 -0.073 0.000 1.169 35 A CA 1.751 53.732 52.037 -0.094 0.000 0.635 35 A CB -0.752 18.199 19.000 -0.082 0.000 0.810 35 A HN 0.434 nan 8.150 nan 0.000 0.446 36 A N -0.642 122.093 122.820 -0.141 0.000 2.168 36 A HA 0.183 4.504 4.320 0.000 0.000 0.215 36 A C 1.865 179.423 177.584 -0.044 0.000 1.152 36 A CA 0.914 52.901 52.037 -0.084 0.000 0.716 36 A CB -0.488 18.440 19.000 -0.119 0.000 0.794 36 A HN 0.470 nan 8.150 nan 0.000 0.465 37 L N -1.136 120.060 121.223 -0.046 0.000 2.478 37 L HA 0.058 4.399 4.340 0.000 0.000 0.223 37 L C 1.211 178.072 176.870 -0.014 0.000 1.140 37 L CA 0.296 55.119 54.840 -0.028 0.000 0.842 37 L CB -0.335 41.705 42.059 -0.032 0.000 0.953 37 L HN 0.414 nan 8.230 nan 0.000 0.452 38 M N -1.680 117.916 119.600 -0.006 0.000 2.872 38 M HA 0.299 4.779 4.480 0.000 0.000 0.290 38 M C -0.658 175.654 176.300 0.020 0.000 1.180 38 M CA -0.825 54.479 55.300 0.007 0.000 0.839 38 M CB 1.146 33.752 32.600 0.011 0.000 1.667 38 M HN -0.192 nan 8.290 nan 0.000 0.512 39 D N 0.996 121.411 120.400 0.024 0.000 2.225 39 D HA 0.201 4.841 4.640 0.000 0.000 0.249 39 D C -0.511 175.815 176.300 0.044 0.000 1.052 39 D CA -0.108 53.909 54.000 0.029 0.000 0.909 39 D CB 0.930 41.742 40.800 0.019 0.000 1.186 39 D HN 0.440 nan 8.370 nan 0.000 0.431 40 K N -0.087 120.341 120.400 0.047 0.000 3.451 40 K HA -0.136 4.184 4.320 0.000 0.000 0.273 40 K C -2.344 174.310 176.600 0.089 0.000 0.944 40 K CA 0.082 56.402 56.287 0.055 0.000 0.734 40 K CB -1.278 31.243 32.500 0.036 0.000 1.437 40 K HN 0.357 nan 8.250 nan 0.000 0.454 41 P HA 0.149 nan 4.420 nan 0.000 0.276 41 P C -0.264 177.200 177.300 0.273 0.000 1.230 41 P CA -0.204 63.053 63.100 0.263 0.000 0.776 41 P CB 1.325 33.205 31.700 0.301 0.000 0.888 42 V N -0.226 119.799 119.914 0.184 0.000 2.808 42 V HA 0.479 4.599 4.120 0.000 0.000 0.308 42 V C -0.357 175.333 176.094 -0.673 0.000 1.099 42 V CA -1.247 60.931 62.300 -0.204 0.000 0.920 42 V CB 1.972 33.713 31.823 -0.136 0.000 1.014 42 V HN 0.440 nan 8.190 nan 0.000 0.425 43 K N 2.928 122.484 120.400 -1.406 0.000 2.322 43 K HA 0.510 4.830 4.320 0.000 0.000 0.283 43 K C 0.018 176.233 176.600 -0.641 0.000 1.042 43 K CA -0.441 54.895 56.287 -1.585 0.000 0.958 43 K CB 1.222 32.862 32.500 -1.433 0.000 0.984 43 K HN 0.869 nan 8.250 nan 0.000 0.473 44 L N 2.476 123.451 121.223 -0.415 0.000 2.269 44 L HA 0.307 4.647 4.340 0.000 0.000 0.200 44 L C 0.545 177.341 176.870 -0.123 0.000 1.069 44 L CA 0.149 54.877 54.840 -0.187 0.000 0.804 44 L CB 0.317 42.329 42.059 -0.079 0.000 0.987 44 L HN 0.758 nan 8.230 nan 0.000 0.468 45 A N -1.131 121.627 122.820 -0.102 0.000 2.586 45 A HA 0.608 4.928 4.320 0.000 0.000 0.291 45 A C -1.231 176.299 177.584 -0.089 0.000 1.062 45 A CA -0.289 51.700 52.037 -0.080 0.000 0.666 45 A CB 1.612 20.655 19.000 0.072 0.000 1.281 45 A HN -0.154 nan 8.150 nan 0.000 0.421 46 S N -0.025 115.503 115.700 -0.286 0.000 2.706 46 S HA 0.667 5.137 4.470 0.000 0.000 0.270 46 S C -1.775 172.564 174.600 -0.435 0.000 1.163 46 S CA -0.283 57.802 58.200 -0.192 0.000 1.042 46 S CB 0.274 63.420 63.200 -0.089 0.000 1.079 46 S HN 0.841 nan 8.310 nan 0.000 0.474 47 H N 2.739 121.894 119.070 0.141 0.000 2.877 47 H HA 0.635 5.192 4.556 0.000 0.000 0.347 47 H C 0.330 175.761 175.328 0.172 0.000 1.042 47 H CA -0.728 55.409 56.048 0.148 0.000 1.276 47 H CB 1.256 31.123 29.762 0.176 0.000 1.681 47 H HN 0.732 nan 8.280 nan 0.000 0.521 48 R N 0.654 121.265 120.500 0.185 0.000 3.815 48 R HA -0.221 4.119 4.340 0.000 0.000 0.470 48 R C 0.932 177.167 176.300 -0.109 0.000 0.241 48 R CA 1.568 57.692 56.100 0.039 0.000 1.481 48 R CB -0.662 29.682 30.300 0.074 0.000 0.988 48 R HN 0.866 nan 8.270 nan 0.000 0.570 49 E N 1.780 121.739 120.200 -0.402 0.000 2.502 49 E HA -0.015 4.335 4.350 0.000 0.000 0.194 49 E C -0.186 176.179 176.600 -0.392 0.000 1.062 49 E CA 0.763 56.903 56.400 -0.433 0.000 0.867 49 E CB 0.067 29.454 29.700 -0.522 0.000 0.888 49 E HN 0.299 nan 8.360 nan 0.000 0.510 50 F N 1.822 121.821 119.950 0.081 0.000 2.303 50 F HA 0.317 4.844 4.527 -0.000 0.000 0.368 50 F C 0.196 176.059 175.800 0.104 0.000 1.105 50 F CA -0.569 57.490 58.000 0.099 0.000 1.153 50 F CB 1.404 40.480 39.000 0.128 0.000 1.362 50 F HN -0.334 nan 8.300 nan 0.000 0.511 51 T N 2.052 116.748 114.554 0.236 0.000 2.771 51 T HA 0.521 4.871 4.350 0.000 0.000 0.281 51 T C -0.087 174.767 174.700 0.256 0.000 0.982 51 T CA -0.494 61.731 62.100 0.210 0.000 0.978 51 T CB 1.138 70.115 68.868 0.180 0.000 0.930 51 T HN 0.398 nan 8.240 nan 0.000 0.447 52 T N 3.468 118.171 114.554 0.249 0.000 2.812 52 T HA 0.504 4.854 4.350 0.000 0.000 0.282 52 T C -1.144 173.717 174.700 0.268 0.000 0.990 52 T CA -0.624 61.621 62.100 0.241 0.000 0.960 52 T CB 0.738 69.698 68.868 0.153 0.000 0.948 52 T HN 0.445 nan 8.240 nan 0.000 0.438 53 W N 1.694 123.012 121.300 0.031 0.000 2.799 53 W HA 0.684 5.344 4.660 -0.000 0.000 0.349 53 W C 0.223 176.750 176.519 0.013 0.000 1.100 53 W CA -1.132 56.224 57.345 0.018 0.000 1.174 53 W CB 1.277 30.745 29.460 0.012 0.000 1.427 53 W HN 0.386 nan 8.180 nan 0.000 0.547 54 R N 1.385 122.005 120.500 0.199 0.000 2.664 54 R HA 0.879 5.219 4.340 0.000 0.000 0.286 54 R C -0.667 175.723 176.300 0.149 0.000 0.967 54 R CA -0.376 55.799 56.100 0.126 0.000 0.933 54 R CB 1.543 31.872 30.300 0.049 0.000 1.146 54 R HN 0.650 nan 8.270 nan 0.000 0.468 55 A N 2.405 125.287 122.820 0.103 0.000 2.533 55 A HA 0.510 4.830 4.320 0.000 0.000 0.293 55 A C -1.581 176.031 177.584 0.047 0.000 1.228 55 A CA -0.684 51.405 52.037 0.086 0.000 0.689 55 A CB 1.760 20.815 19.000 0.092 0.000 1.303 55 A HN 0.696 nan 8.150 nan 0.000 0.444 56 E N -0.517 119.704 120.200 0.036 0.000 2.234 56 E HA 0.529 4.879 4.350 0.000 0.000 0.266 56 E C -2.132 174.476 176.600 0.013 0.000 0.877 56 E CA -0.599 55.813 56.400 0.020 0.000 0.758 56 E CB 2.169 31.879 29.700 0.018 0.000 1.170 56 E HN 0.428 nan 8.360 nan 0.000 0.415 57 L N 4.112 125.338 121.223 0.004 0.000 2.372 57 L HA 0.349 4.689 4.340 0.000 0.000 0.274 57 L C -1.017 175.850 176.870 -0.004 0.000 0.988 57 L CA -0.091 54.748 54.840 -0.001 0.000 0.833 57 L CB 1.214 43.269 42.059 -0.006 0.000 1.236 57 L HN 0.528 nan 8.230 nan 0.000 0.410 58 D N 4.531 124.929 120.400 -0.003 0.000 2.701 58 D HA -0.188 4.452 4.640 0.000 0.000 0.235 58 D C 1.177 177.475 176.300 -0.003 0.000 1.155 58 D CA 1.710 55.708 54.000 -0.004 0.000 0.649 58 D CB -1.054 39.742 40.800 -0.007 0.000 1.050 58 D HN 1.205 nan 8.370 nan 0.000 0.425 59 G N -1.532 107.267 108.800 -0.001 0.000 2.199 59 G HA2 -0.332 3.628 3.960 0.000 0.000 0.254 59 G HA3 -0.332 3.628 3.960 0.000 0.000 0.254 59 G C 0.208 175.107 174.900 -0.001 0.000 0.982 59 G CA 0.548 45.648 45.100 -0.000 0.000 0.632 59 G HN 0.362 nan 8.290 nan 0.000 0.529 60 K N 1.259 121.657 120.400 -0.003 0.000 2.182 60 K HA 0.510 4.830 4.320 0.000 0.000 0.262 60 K C -2.632 173.966 176.600 -0.003 0.000 0.957 60 K CA -2.199 54.084 56.287 -0.005 0.000 0.842 60 K CB 2.457 34.951 32.500 -0.010 0.000 1.099 60 K HN 0.122 nan 8.250 nan 0.000 0.438 61 P HA 0.070 nan 4.420 nan 0.000 0.271 61 P C -0.317 176.979 177.300 -0.006 0.000 1.216 61 P CA -0.313 62.787 63.100 0.000 0.000 0.776 61 P CB 0.756 32.455 31.700 -0.001 0.000 0.881 62 V N 1.304 121.219 119.914 0.002 0.000 3.007 62 V HA 0.592 4.712 4.120 0.000 0.000 0.311 62 V C -0.569 175.534 176.094 0.016 0.000 1.120 62 V CA -1.018 61.279 62.300 -0.005 0.000 0.980 62 V CB 2.477 34.296 31.823 -0.007 0.000 1.033 62 V HN 0.269 nan 8.190 nan 0.000 0.429 63 I N 2.691 123.265 120.570 0.006 0.000 2.460 63 I HA 0.625 4.795 4.170 0.000 0.000 0.298 63 I C -0.452 175.696 176.117 0.053 0.000 0.989 63 I CA -0.684 60.640 61.300 0.039 0.000 1.173 63 I CB 2.052 40.064 38.000 0.021 0.000 1.338 63 I HN 0.553 nan 8.210 nan 0.000 0.456 64 V N 4.902 124.876 119.914 0.100 0.000 2.444 64 V HA 0.418 4.538 4.120 0.000 0.000 0.294 64 V C -0.497 175.680 176.094 0.138 0.000 1.022 64 V CA -0.503 61.854 62.300 0.096 0.000 0.850 64 V CB 2.050 33.916 31.823 0.071 0.000 0.992 64 V HN 0.895 nan 8.190 nan 0.000 0.426 65 C N 5.051 124.430 119.300 0.132 0.000 2.551 65 C HA 0.701 5.161 4.460 0.000 0.000 0.332 65 C C 0.468 175.560 174.990 0.170 0.000 1.139 65 C CA -0.399 58.721 59.018 0.169 0.000 1.328 65 C CB 1.050 28.892 27.740 0.170 0.000 1.903 65 C HN 1.044 nan 8.230 nan 0.000 0.459 66 S N 3.359 119.168 115.700 0.181 0.000 2.580 66 S HA 0.366 4.836 4.470 0.000 0.000 0.274 66 S C 0.951 175.685 174.600 0.223 0.000 1.329 66 S CA 0.388 58.677 58.200 0.148 0.000 1.036 66 S CB 1.362 64.615 63.200 0.088 0.000 0.919 66 S HN 1.043 nan 8.310 nan 0.000 0.515 67 T N -0.744 113.901 114.554 0.151 0.000 3.037 67 T HA 0.496 4.846 4.350 0.000 0.000 0.251 67 T C 1.231 175.960 174.700 0.049 0.000 1.079 67 T CA 0.280 62.489 62.100 0.182 0.000 1.067 67 T CB -1.016 67.918 68.868 0.111 0.000 0.948 67 T HN 1.906 nan 8.240 nan 0.000 0.496 68 G N 1.497 110.265 108.800 -0.052 0.000 2.855 68 G HA2 -0.139 3.821 3.960 0.000 0.000 0.352 68 G HA3 -0.139 3.821 3.960 0.000 0.000 0.352 68 G C -0.561 174.307 174.900 -0.053 0.000 1.415 68 G CA -0.464 44.570 45.100 -0.110 0.000 0.871 68 G HN 0.653 nan 8.290 nan 0.000 0.543 69 I N 2.108 122.640 120.570 -0.062 0.000 2.395 69 I HA 0.538 4.708 4.170 0.000 0.000 0.289 69 I C 1.087 177.188 176.117 -0.026 0.000 1.023 69 I CA 1.083 62.360 61.300 -0.038 0.000 1.350 69 I CB 0.720 38.691 38.000 -0.049 0.000 1.409 69 I HN 1.969 nan 8.210 nan 0.000 0.507 70 G N 3.830 112.624 108.800 -0.009 0.000 2.629 70 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 70 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 70 G C 0.514 175.414 174.900 -0.000 0.000 1.232 70 G CA -0.473 44.624 45.100 -0.004 0.000 0.803 70 G HN 0.917 nan 8.290 nan 0.000 0.638 71 G N 0.248 109.046 108.800 -0.003 0.000 2.442 71 G HA2 0.076 4.036 3.960 0.000 0.000 0.219 71 G HA3 0.076 4.036 3.960 0.000 0.000 0.219 71 G C 0.133 175.033 174.900 -0.000 0.000 1.141 71 G CA 2.120 47.217 45.100 -0.005 0.000 0.763 71 G HN 0.686 nan 8.290 nan 0.000 0.554 72 P HA -0.115 nan 4.420 nan 0.000 0.214 72 P C 2.458 179.779 177.300 0.035 0.000 1.163 72 P CA 2.321 65.418 63.100 -0.004 0.000 0.883 72 P CB -0.222 31.468 31.700 -0.017 0.000 0.788 73 S N -1.950 113.782 115.700 0.053 0.000 2.387 73 S HA -0.117 4.353 4.470 0.000 0.000 0.226 73 S C 1.945 176.670 174.600 0.207 0.000 1.026 73 S CA 1.736 60.028 58.200 0.154 0.000 0.972 73 S CB -1.998 61.233 63.200 0.052 0.000 0.814 73 S HN 0.079 nan 8.310 nan 0.000 0.477 74 T N 3.144 117.758 114.554 0.100 0.000 2.665 74 T HA -0.147 4.203 4.350 0.000 0.000 0.268 74 T C 2.325 177.026 174.700 0.002 0.000 1.035 74 T CA 2.025 64.158 62.100 0.056 0.000 1.151 74 T CB -0.805 68.064 68.868 0.003 0.000 0.862 74 T HN 0.807 nan 8.240 nan 0.000 0.438 75 S N 1.074 116.776 115.700 0.004 0.000 2.402 75 S HA -0.007 4.463 4.470 0.000 0.000 0.229 75 S C 2.078 176.681 174.600 0.005 0.000 1.021 75 S CA 0.707 58.907 58.200 -0.000 0.000 0.974 75 S CB -0.710 62.567 63.200 0.130 0.000 0.800 75 S HN 0.508 nan 8.310 nan 0.000 0.484 76 I N 2.105 122.674 120.570 -0.000 0.000 2.202 76 I HA -0.092 4.078 4.170 0.000 0.000 0.242 76 I C 3.109 179.134 176.117 -0.154 0.000 1.091 76 I CA 1.099 62.352 61.300 -0.078 0.000 1.368 76 I CB -0.675 37.218 38.000 -0.178 0.000 1.058 76 I HN 0.427 nan 8.210 nan 0.000 0.410 77 A N 0.411 123.141 122.820 -0.151 0.000 1.902 77 A HA -0.152 4.168 4.320 0.000 0.000 0.217 77 A C 2.414 179.973 177.584 -0.041 0.000 1.181 77 A CA 1.783 53.735 52.037 -0.141 0.000 0.623 77 A CB -0.952 18.084 19.000 0.060 0.000 0.818 77 A HN 0.243 nan 8.150 nan 0.000 0.443 78 V N 0.081 119.935 119.914 -0.101 0.000 2.307 78 V HA -0.231 3.889 4.120 0.000 0.000 0.245 78 V C 2.613 178.629 176.094 -0.131 0.000 1.045 78 V CA 2.408 64.549 62.300 -0.264 0.000 1.024 78 V CB -0.733 30.757 31.823 -0.555 0.000 0.651 78 V HN 0.757 nan 8.190 nan 0.000 0.449 79 E N 0.922 121.073 120.200 -0.082 0.000 2.058 79 E HA -0.246 4.104 4.350 0.000 0.000 0.194 79 E C 2.088 178.710 176.600 0.037 0.000 0.997 79 E CA 2.010 58.409 56.400 -0.002 0.000 0.801 79 E CB -0.277 29.447 29.700 0.039 0.000 0.746 79 E HN 0.680 nan 8.360 nan 0.000 0.450 80 E N -0.179 120.034 120.200 0.022 0.000 2.152 80 E HA -0.080 4.270 4.350 0.000 0.000 0.192 80 E C 2.275 178.911 176.600 0.060 0.000 0.983 80 E CA 0.798 57.218 56.400 0.033 0.000 0.818 80 E CB -0.097 29.606 29.700 0.005 0.000 0.758 80 E HN 0.302 nan 8.360 nan 0.000 0.467 81 L N 0.759 122.041 121.223 0.099 0.000 2.046 81 L HA -0.192 4.148 4.340 0.000 0.000 0.208 81 L C 2.607 179.582 176.870 0.175 0.000 1.077 81 L CA 1.076 56.011 54.840 0.158 0.000 0.747 81 L CB -0.473 41.755 42.059 0.282 0.000 0.896 81 L HN 0.141 nan 8.230 nan 0.000 0.432 82 A N -0.542 122.421 122.820 0.239 0.000 1.933 82 A HA -0.253 4.067 4.320 0.000 0.000 0.218 82 A C 2.209 179.855 177.584 0.103 0.000 1.175 82 A CA 1.520 53.677 52.037 0.200 0.000 0.628 82 A CB -0.469 18.641 19.000 0.183 0.000 0.814 82 A HN 0.484 nan 8.150 nan 0.000 0.444 83 Q N -1.121 118.727 119.800 0.080 0.000 2.170 83 Q HA -0.089 4.251 4.340 0.000 0.000 0.203 83 Q C 1.138 177.164 176.000 0.043 0.000 0.976 83 Q CA 0.832 56.667 55.803 0.054 0.000 0.858 83 Q CB -0.137 28.629 28.738 0.047 0.000 0.907 83 Q HN 0.448 nan 8.270 nan 0.000 0.433 84 L N -1.459 119.791 121.223 0.046 0.000 2.592 84 L HA 0.169 4.509 4.340 0.000 0.000 0.227 84 L C 1.283 178.165 176.870 0.020 0.000 1.127 84 L CA 1.361 56.218 54.840 0.030 0.000 0.884 84 L CB 0.012 42.089 42.059 0.029 0.000 1.065 84 L HN 0.373 nan 8.230 nan 0.000 0.457 85 G N -1.057 107.758 108.800 0.025 0.000 2.192 85 G HA2 -0.182 3.778 3.960 0.000 0.000 0.193 85 G HA3 -0.182 3.778 3.960 0.000 0.000 0.193 85 G C 0.367 175.256 174.900 -0.019 0.000 0.999 85 G CA -0.485 44.620 45.100 0.008 0.000 0.659 85 G HN 0.081 nan 8.290 nan 0.000 0.503 86 I N 1.221 121.770 120.570 -0.035 0.000 2.556 86 I HA 0.348 4.518 4.170 0.000 0.000 0.284 86 I C 1.303 177.330 176.117 -0.150 0.000 1.114 86 I CA 0.151 61.345 61.300 -0.177 0.000 1.418 86 I CB 1.080 38.879 38.000 -0.335 0.000 1.394 86 I HN 0.093 nan 8.210 nan 0.000 0.552 87 R N 2.883 123.263 120.500 -0.201 0.000 2.469 87 R HA 0.197 4.537 4.340 0.000 0.000 0.250 87 R C -0.197 176.057 176.300 -0.077 0.000 0.909 87 R CA 0.201 56.268 56.100 -0.055 0.000 1.050 87 R CB 0.565 30.857 30.300 -0.015 0.000 1.256 87 R HN 0.528 nan 8.270 nan 0.000 0.550 88 T N 1.201 115.577 114.554 -0.296 0.000 2.848 88 T HA 0.594 4.944 4.350 0.000 0.000 0.285 88 T C -0.990 173.449 174.700 -0.434 0.000 0.995 88 T CA -0.281 61.705 62.100 -0.190 0.000 0.970 88 T CB 1.314 70.115 68.868 -0.111 0.000 0.976 88 T HN -0.148 nan 8.240 nan 0.000 0.441 89 F N 2.625 122.572 119.950 -0.006 0.000 2.507 89 F HA 0.549 5.076 4.527 0.000 0.000 0.328 89 F C -0.332 175.464 175.800 -0.007 0.000 1.136 89 F CA -1.019 56.978 58.000 -0.006 0.000 0.930 89 F CB 1.325 40.318 39.000 -0.012 0.000 1.166 89 F HN 0.202 nan 8.300 nan 0.000 0.436 90 L N 4.132 125.430 121.223 0.125 0.000 2.316 90 L HA 0.533 4.873 4.340 0.000 0.000 0.280 90 L C -0.089 176.824 176.870 0.072 0.000 1.006 90 L CA -0.738 54.145 54.840 0.072 0.000 0.836 90 L CB 1.704 43.777 42.059 0.023 0.000 1.221 90 L HN 0.558 nan 8.230 nan 0.000 0.418 91 R N 3.072 123.610 120.500 0.063 0.000 2.340 91 R HA 0.552 4.892 4.340 0.000 0.000 0.300 91 R C -0.940 175.375 176.300 0.026 0.000 1.069 91 R CA -0.288 55.840 56.100 0.047 0.000 0.984 91 R CB 1.004 31.326 30.300 0.036 0.000 1.003 91 R HN 0.556 nan 8.270 nan 0.000 0.459 92 I N 3.417 124.000 120.570 0.022 0.000 2.498 92 I HA 0.737 4.907 4.170 0.000 0.000 0.290 92 I C -0.661 175.463 176.117 0.011 0.000 1.032 92 I CA -0.069 61.237 61.300 0.010 0.000 1.073 92 I CB 2.111 40.112 38.000 0.002 0.000 1.251 92 I HN 0.743 nan 8.210 nan 0.000 0.426 93 G N 3.695 112.502 108.800 0.011 0.000 2.721 93 G HA2 0.680 4.640 3.960 0.000 0.000 0.296 93 G HA3 0.680 4.640 3.960 0.000 0.000 0.296 93 G C -1.340 173.570 174.900 0.017 0.000 1.383 93 G CA -0.226 44.882 45.100 0.014 0.000 0.788 93 G HN 0.672 nan 8.290 nan 0.000 0.500 94 T N -2.720 111.846 114.554 0.021 0.000 2.924 94 T HA 0.810 5.160 4.350 0.000 0.000 0.291 94 T C -0.416 174.304 174.700 0.034 0.000 1.045 94 T CA -0.671 61.445 62.100 0.027 0.000 1.015 94 T CB 2.171 71.054 68.868 0.025 0.000 1.103 94 T HN 1.025 nan 8.240 nan 0.000 0.496 95 T N -0.688 113.887 114.554 0.035 0.000 2.802 95 T HA 0.657 5.007 4.350 0.000 0.000 0.311 95 T C -0.835 173.884 174.700 0.032 0.000 1.405 95 T CA -0.378 61.745 62.100 0.038 0.000 1.016 95 T CB 1.350 70.235 68.868 0.029 0.000 1.352 95 T HN 1.187 nan 8.240 nan 0.000 0.498 96 G N 1.256 110.076 108.800 0.034 0.000 2.370 96 G HA2 0.658 4.618 3.960 0.000 0.000 0.317 96 G HA3 0.658 4.618 3.960 0.000 0.000 0.317 96 G C -0.053 174.853 174.900 0.010 0.000 1.162 96 G CA -0.125 44.988 45.100 0.023 0.000 0.922 96 G HN 0.953 nan 8.290 nan 0.000 0.454 97 A N 2.152 124.959 122.820 -0.022 0.000 2.351 97 A HA 0.581 4.901 4.320 0.000 0.000 0.257 97 A C 1.009 178.560 177.584 -0.054 0.000 1.087 97 A CA -0.503 51.494 52.037 -0.066 0.000 0.798 97 A CB 0.334 19.266 19.000 -0.113 0.000 1.033 97 A HN 1.301 nan 8.150 nan 0.000 0.488 98 I N -2.308 118.212 120.570 -0.084 0.000 4.050 98 I HA 0.285 4.455 4.170 0.000 0.000 0.327 98 I C -0.357 175.722 176.117 -0.064 0.000 1.473 98 I CA -0.299 60.969 61.300 -0.053 0.000 1.124 98 I CB 0.232 38.195 38.000 -0.062 0.000 1.129 98 I HN 0.307 nan 8.210 nan 0.000 0.428 99 Q N 1.763 121.487 119.800 -0.128 0.000 2.316 99 Q HA 0.416 4.756 4.340 0.000 0.000 0.264 99 Q C -2.021 173.880 176.000 -0.164 0.000 0.987 99 Q CA -1.913 53.807 55.803 -0.138 0.000 0.852 99 Q CB 2.159 30.742 28.738 -0.259 0.000 1.287 99 Q HN -0.035 nan 8.270 nan 0.000 0.448 100 P HA -0.173 nan 4.420 nan 0.000 0.218 100 P C 0.889 178.175 177.300 -0.024 0.000 1.148 100 P CA 1.446 64.536 63.100 -0.016 0.000 0.822 100 P CB 0.125 31.849 31.700 0.042 0.000 0.784 101 H N -1.832 117.213 119.070 -0.042 0.000 2.551 101 H HA 0.152 4.708 4.556 0.000 0.000 0.266 101 H C 0.534 175.828 175.328 -0.056 0.000 0.977 101 H CA 0.012 56.043 56.048 -0.028 0.000 1.163 101 H CB -0.578 29.178 29.762 -0.009 0.000 1.381 101 H HN 0.140 nan 8.280 nan 0.000 0.581 102 I N 3.147 123.384 120.570 -0.555 0.000 2.325 102 I HA 0.066 4.236 4.170 0.000 0.000 0.291 102 I C -0.205 175.815 176.117 -0.162 0.000 1.019 102 I CA -0.433 60.584 61.300 -0.472 0.000 1.302 102 I CB 0.847 38.445 38.000 -0.670 0.000 1.401 102 I HN 0.088 nan 8.210 nan 0.000 0.485 103 N N 5.054 123.741 118.700 -0.022 0.000 2.466 103 N HA 0.316 5.056 4.740 0.000 0.000 0.294 103 N C -0.511 175.008 175.510 0.014 0.000 1.129 103 N CA -0.597 52.457 53.050 0.007 0.000 0.931 103 N CB 2.137 40.646 38.487 0.037 0.000 1.193 103 N HN 0.171 nan 8.380 nan 0.000 0.500 104 V N 1.017 120.935 119.914 0.006 0.000 2.617 104 V HA 0.213 4.333 4.120 0.000 0.000 0.304 104 V C 1.490 177.593 176.094 0.014 0.000 1.040 104 V CA 1.614 63.920 62.300 0.010 0.000 1.149 104 V CB 0.215 32.041 31.823 0.005 0.000 0.914 104 V HN 1.058 nan 8.190 nan 0.000 0.487 105 G N 3.887 112.699 108.800 0.021 0.000 2.232 105 G HA2 -0.179 3.781 3.960 0.000 0.000 0.226 105 G HA3 -0.179 3.781 3.960 0.000 0.000 0.226 105 G C -0.010 174.921 174.900 0.052 0.000 0.996 105 G CA 0.030 45.137 45.100 0.011 0.000 0.626 105 G HN 0.665 nan 8.290 nan 0.000 0.509 106 D N 0.045 120.494 120.400 0.082 0.000 2.371 106 D HA 0.525 5.165 4.640 0.000 0.000 0.242 106 D C 0.475 176.858 176.300 0.138 0.000 1.218 106 D CA 0.100 54.179 54.000 0.131 0.000 0.945 106 D CB 1.593 42.529 40.800 0.226 0.000 1.137 106 D HN 0.238 nan 8.370 nan 0.000 0.464 107 V N 1.217 121.210 119.914 0.133 0.000 2.555 107 V HA 0.388 4.508 4.120 0.000 0.000 0.302 107 V C -0.204 175.950 176.094 0.100 0.000 1.038 107 V CA -0.765 61.590 62.300 0.092 0.000 0.887 107 V CB 1.597 33.445 31.823 0.041 0.000 0.991 107 V HN 0.267 nan 8.190 nan 0.000 0.434 108 L N 4.843 126.111 121.223 0.075 0.000 2.313 108 L HA 0.674 5.014 4.340 0.000 0.000 0.283 108 L C -0.805 176.086 176.870 0.034 0.000 1.013 108 L CA -0.820 54.064 54.840 0.073 0.000 0.816 108 L CB 1.929 44.019 42.059 0.050 0.000 1.236 108 L HN 0.310 nan 8.230 nan 0.000 0.419 109 V N 1.685 121.618 119.914 0.031 0.000 2.384 109 V HA 0.324 4.444 4.120 0.000 0.000 0.287 109 V C 0.195 176.297 176.094 0.014 0.000 1.020 109 V CA -0.405 61.901 62.300 0.010 0.000 0.850 109 V CB 1.850 33.669 31.823 -0.007 0.000 0.987 109 V HN 0.743 nan 8.190 nan 0.000 0.436 110 T N 3.297 117.855 114.554 0.006 0.000 2.743 110 T HA 0.208 4.558 4.350 0.000 0.000 0.293 110 T C 1.312 176.017 174.700 0.008 0.000 0.945 110 T CA 0.181 62.283 62.100 0.004 0.000 1.030 110 T CB 1.212 70.077 68.868 -0.004 0.000 0.912 110 T HN 0.962 nan 8.240 nan 0.000 0.483 111 T N 0.636 115.197 114.554 0.012 0.000 2.978 111 T HA 0.486 4.836 4.350 0.000 0.000 0.262 111 T C 0.714 175.424 174.700 0.016 0.000 1.063 111 T CA 0.286 62.399 62.100 0.022 0.000 1.140 111 T CB 0.159 69.046 68.868 0.031 0.000 0.886 111 T HN 0.775 nan 8.240 nan 0.000 0.470 112 A N -0.097 122.723 122.820 0.001 0.000 2.586 112 A HA 0.659 4.979 4.320 0.000 0.000 0.291 112 A C -1.130 176.436 177.584 -0.029 0.000 1.062 112 A CA -0.861 51.171 52.037 -0.008 0.000 0.666 112 A CB 1.041 20.034 19.000 -0.011 0.000 1.281 112 A HN 0.203 nan 8.150 nan 0.000 0.421 113 S N -0.294 115.386 115.700 -0.033 0.000 2.513 113 S HA 0.600 5.070 4.470 0.000 0.000 0.299 113 S C -0.366 174.182 174.600 -0.086 0.000 1.087 113 S CA -0.575 57.586 58.200 -0.064 0.000 1.012 113 S CB 1.703 64.875 63.200 -0.046 0.000 1.044 113 S HN 0.983 nan 8.310 nan 0.000 0.485 114 V N 3.191 123.004 119.914 -0.169 0.000 2.529 114 V HA 0.153 4.273 4.120 0.000 0.000 0.292 114 V C 0.613 176.626 176.094 -0.136 0.000 1.028 114 V CA 0.099 62.261 62.300 -0.230 0.000 1.074 114 V CB -0.190 31.295 31.823 -0.564 0.000 0.958 114 V HN 0.702 nan 8.190 nan 0.000 0.481 115 R N 5.264 125.735 120.500 -0.049 0.000 2.891 115 R HA 0.332 4.672 4.340 0.000 0.000 0.248 115 R C -0.018 176.324 176.300 0.069 0.000 1.439 115 R CA -0.163 55.950 56.100 0.022 0.000 1.288 115 R CB 0.044 30.380 30.300 0.060 0.000 1.212 115 R HN 0.671 nan 8.270 nan 0.000 0.605 116 L N 2.094 123.363 121.223 0.077 0.000 2.851 116 L HA 0.137 4.477 4.340 0.000 0.000 0.237 116 L C 0.223 177.184 176.870 0.151 0.000 1.257 116 L CA -0.225 54.728 54.840 0.189 0.000 1.061 116 L CB -0.759 41.454 42.059 0.256 0.000 1.372 116 L HN 0.483 nan 8.230 nan 0.000 0.493 117 D N -1.424 119.040 120.400 0.106 0.000 2.497 117 D HA 0.298 4.938 4.640 0.000 0.000 0.243 117 D C 0.714 177.061 176.300 0.078 0.000 1.039 117 D CA -0.426 53.619 54.000 0.075 0.000 1.052 117 D CB 1.933 42.760 40.800 0.045 0.000 1.344 117 D HN -0.065 nan 8.370 nan 0.000 0.553 118 G N -0.825 108.003 108.800 0.047 0.000 2.608 118 G HA2 0.198 4.158 3.960 0.000 0.000 0.210 118 G HA3 0.198 4.158 3.960 0.000 0.000 0.210 118 G C 1.278 176.163 174.900 -0.026 0.000 1.139 118 G CA 0.604 45.728 45.100 0.040 0.000 0.812 118 G HN 0.616 nan 8.290 nan 0.000 0.529 119 A N 1.659 124.426 122.820 -0.089 0.000 1.968 119 A HA 0.036 4.356 4.320 0.000 0.000 0.217 119 A C 2.669 180.321 177.584 0.113 0.000 1.169 119 A CA 2.199 54.138 52.037 -0.163 0.000 0.638 119 A CB -0.633 18.322 19.000 -0.074 0.000 0.812 119 A HN 0.665 nan 8.150 nan 0.000 0.446 120 S N 0.469 116.255 115.700 0.143 0.000 2.383 120 S HA -0.159 4.311 4.470 0.000 0.000 0.229 120 S C 1.771 176.515 174.600 0.239 0.000 1.030 120 S CA 1.551 59.877 58.200 0.209 0.000 1.002 120 S CB -0.828 62.445 63.200 0.122 0.000 0.829 120 S HN 0.465 nan 8.310 nan 0.000 0.467 121 L N 0.505 121.847 121.223 0.197 0.000 2.265 121 L HA -0.060 4.280 4.340 0.000 0.000 0.215 121 L C 2.256 179.222 176.870 0.160 0.000 1.117 121 L CA 1.205 56.151 54.840 0.177 0.000 0.782 121 L CB -0.744 41.419 42.059 0.173 0.000 0.914 121 L HN 0.356 nan 8.230 nan 0.000 0.441 122 H N -1.760 117.261 119.070 -0.082 0.000 2.555 122 H HA 0.008 4.564 4.556 0.000 0.000 0.269 122 H C 1.324 176.296 175.328 -0.594 0.000 0.988 122 H CA 0.758 56.615 56.048 -0.319 0.000 1.178 122 H CB -0.025 29.493 29.762 -0.407 0.000 1.373 122 H HN 0.262 nan 8.280 nan 0.000 0.588 123 F N -1.021 118.948 119.950 0.033 0.000 2.637 123 F HA 0.559 5.086 4.527 0.000 0.000 0.284 123 F C 0.981 176.696 175.800 -0.142 0.000 1.105 123 F CA 0.387 58.350 58.000 -0.063 0.000 1.356 123 F CB 0.757 39.704 39.000 -0.088 0.000 1.096 123 F HN 0.039 nan 8.300 nan 0.000 0.616 124 A N 0.239 123.080 122.820 0.035 0.000 2.589 124 A HA 0.619 4.939 4.320 0.000 0.000 0.296 124 A C -2.776 174.825 177.584 0.028 0.000 1.062 124 A CA -1.386 50.603 52.037 -0.081 0.000 0.686 124 A CB 0.591 19.357 19.000 -0.390 0.000 1.282 124 A HN -0.168 nan 8.150 nan 0.000 0.404 125 P HA 0.138 nan 4.420 nan 0.000 0.272 125 P C 0.864 178.241 177.300 0.128 0.000 1.240 125 P CA -0.321 62.826 63.100 0.080 0.000 0.791 125 P CB 0.670 32.412 31.700 0.069 0.000 0.978 126 L N 1.595 122.883 121.223 0.108 0.000 2.129 126 L HA -0.213 4.128 4.340 0.000 0.000 0.212 126 L C 2.321 179.266 176.870 0.126 0.000 1.087 126 L CA 1.941 56.850 54.840 0.115 0.000 0.757 126 L CB -1.301 40.812 42.059 0.091 0.000 0.896 126 L HN 0.483 nan 8.230 nan 0.000 0.434 127 E N -0.968 119.304 120.200 0.120 0.000 2.265 127 E HA -0.268 4.082 4.350 0.000 0.000 0.196 127 E C 0.904 177.575 176.600 0.118 0.000 0.996 127 E CA 0.253 56.714 56.400 0.102 0.000 0.832 127 E CB -0.842 28.907 29.700 0.082 0.000 0.756 127 E HN 0.439 nan 8.360 nan 0.000 0.491 128 F N 4.282 124.253 119.950 0.034 0.000 2.495 128 F HA 0.190 4.717 4.527 0.000 0.000 0.365 128 F C -1.938 173.879 175.800 0.028 0.000 1.090 128 F CA -2.396 55.624 58.000 0.032 0.000 1.235 128 F CB 0.656 39.681 39.000 0.041 0.000 1.119 128 F HN -0.151 nan 8.300 nan 0.000 0.562 129 P HA 0.139 nan 4.420 nan 0.000 0.281 129 P C -1.206 176.108 177.300 0.024 0.000 1.252 129 P CA -0.395 62.617 63.100 -0.146 0.000 0.778 129 P CB 1.272 32.828 31.700 -0.240 0.000 0.895 130 A N 4.018 126.885 122.820 0.078 0.000 3.048 130 A HA 0.252 4.572 4.320 0.000 0.000 0.264 130 A C 0.271 177.881 177.584 0.043 0.000 1.796 130 A CA -0.295 51.797 52.037 0.092 0.000 1.445 130 A CB -0.972 18.064 19.000 0.060 0.000 1.074 130 A HN 0.472 nan 8.150 nan 0.000 0.621 131 V N 1.812 121.753 119.914 0.045 0.000 2.472 131 V HA 0.695 4.816 4.120 0.000 0.000 0.290 131 V C 0.636 176.757 176.094 0.046 0.000 1.037 131 V CA -0.243 62.071 62.300 0.022 0.000 0.908 131 V CB 1.372 33.186 31.823 -0.015 0.000 0.985 131 V HN 0.906 nan 8.190 nan 0.000 0.454 132 A N 4.273 127.118 122.820 0.042 0.000 2.366 132 A HA 0.357 4.677 4.320 0.000 0.000 0.249 132 A C 0.099 177.728 177.584 0.074 0.000 1.084 132 A CA -0.155 51.912 52.037 0.050 0.000 0.794 132 A CB 0.090 19.112 19.000 0.036 0.000 1.034 132 A HN 1.030 nan 8.150 nan 0.000 0.491 133 D N 0.076 120.522 120.400 0.077 0.000 2.425 133 D HA 0.109 4.749 4.640 0.000 0.000 0.247 133 D C 0.685 177.055 176.300 0.117 0.000 1.147 133 D CA 0.100 54.161 54.000 0.101 0.000 0.879 133 D CB 0.142 40.992 40.800 0.084 0.000 1.179 133 D HN 0.408 nan 8.370 nan 0.000 0.456 134 F N 3.020 122.978 119.950 0.013 0.000 2.134 134 F HA -0.090 4.437 4.527 0.000 0.000 0.299 134 F C 1.809 177.613 175.800 0.007 0.000 1.097 134 F CA 1.301 59.305 58.000 0.007 0.000 1.264 134 F CB 0.139 39.142 39.000 0.004 0.000 1.001 134 F HN 0.524 nan 8.300 nan 0.000 0.479 135 E N -0.440 119.752 120.200 -0.014 0.000 2.110 135 E HA -0.227 4.123 4.350 0.000 0.000 0.193 135 E C 2.319 178.837 176.600 -0.136 0.000 0.988 135 E CA 1.509 57.840 56.400 -0.115 0.000 0.804 135 E CB -0.446 29.260 29.700 0.010 0.000 0.745 135 E HN 0.463 nan 8.360 nan 0.000 0.458 136 C N 0.344 119.603 119.300 -0.068 0.000 2.446 136 C HA -0.072 4.388 4.460 0.000 0.000 0.277 136 C C 2.864 177.800 174.990 -0.089 0.000 1.275 136 C CA 0.934 59.919 59.018 -0.055 0.000 1.727 136 C CB -0.883 26.853 27.740 -0.006 0.000 2.010 136 C HN 0.491 nan 8.230 nan 0.000 0.486 137 T N 0.731 115.221 114.554 -0.107 0.000 2.746 137 T HA -0.165 4.185 4.350 0.000 0.000 0.267 137 T C 1.813 176.403 174.700 -0.185 0.000 1.039 137 T CA 2.166 64.196 62.100 -0.116 0.000 1.142 137 T CB -0.511 68.310 68.868 -0.078 0.000 0.866 137 T HN 0.584 nan 8.240 nan 0.000 0.444 138 T N 1.939 116.296 114.554 -0.329 0.000 2.708 138 T HA -0.038 4.312 4.350 0.000 0.000 0.266 138 T C 2.403 176.987 174.700 -0.194 0.000 1.037 138 T CA 1.214 63.108 62.100 -0.342 0.000 1.146 138 T CB -0.552 67.981 68.868 -0.558 0.000 0.865 138 T HN 0.440 nan 8.240 nan 0.000 0.435 139 A N 1.065 123.789 122.820 -0.159 0.000 1.902 139 A HA 0.014 4.334 4.320 0.000 0.000 0.217 139 A C 2.298 179.830 177.584 -0.085 0.000 1.181 139 A CA 1.210 53.186 52.037 -0.103 0.000 0.623 139 A CB -0.819 18.132 19.000 -0.082 0.000 0.818 139 A HN 0.475 nan 8.150 nan 0.000 0.443 140 L N -0.711 120.462 121.223 -0.083 0.000 2.056 140 L HA -0.147 4.193 4.340 0.000 0.000 0.207 140 L C 2.524 179.352 176.870 -0.071 0.000 1.078 140 L CA 0.990 55.789 54.840 -0.069 0.000 0.749 140 L CB -0.536 41.490 42.059 -0.055 0.000 0.901 140 L HN 0.240 nan 8.230 nan 0.000 0.433 141 V N -0.196 119.671 119.914 -0.078 0.000 2.307 141 V HA -0.260 3.860 4.120 0.000 0.000 0.245 141 V C 2.355 178.409 176.094 -0.067 0.000 1.045 141 V CA 1.804 64.063 62.300 -0.069 0.000 1.024 141 V CB -0.443 31.337 31.823 -0.071 0.000 0.651 141 V HN 0.449 nan 8.190 nan 0.000 0.449 142 E N 0.134 120.290 120.200 -0.073 0.000 2.150 142 E HA -0.157 4.193 4.350 0.000 0.000 0.193 142 E C 2.283 178.849 176.600 -0.056 0.000 0.985 142 E CA 1.195 57.559 56.400 -0.061 0.000 0.814 142 E CB -0.276 29.386 29.700 -0.063 0.000 0.752 142 E HN 0.608 nan 8.360 nan 0.000 0.466 143 A N 1.488 124.271 122.820 -0.063 0.000 1.897 143 A HA -0.036 4.284 4.320 0.000 0.000 0.215 143 A C 2.401 179.938 177.584 -0.078 0.000 1.181 143 A CA 1.415 53.412 52.037 -0.065 0.000 0.620 143 A CB -0.550 18.409 19.000 -0.068 0.000 0.821 143 A HN 0.280 nan 8.150 nan 0.000 0.443 144 A N -0.256 122.513 122.820 -0.085 0.000 1.908 144 A HA -0.038 4.282 4.320 0.000 0.000 0.218 144 A C 2.389 179.933 177.584 -0.067 0.000 1.181 144 A CA 2.989 54.967 52.037 -0.098 0.000 0.627 144 A CB -0.956 17.993 19.000 -0.085 0.000 0.818 144 A HN 0.710 nan 8.150 nan 0.000 0.445 145 K N 0.051 120.421 120.400 -0.051 0.000 2.148 145 K HA -0.089 4.231 4.320 0.000 0.000 0.204 145 K C 2.283 178.867 176.600 -0.027 0.000 1.050 145 K CA 2.093 58.359 56.287 -0.034 0.000 0.942 145 K CB -1.387 31.094 32.500 -0.032 0.000 0.724 145 K HN 1.000 nan 8.250 nan 0.000 0.446 146 S N 0.637 116.317 115.700 -0.033 0.000 2.423 146 S HA -0.085 4.385 4.470 0.000 0.000 0.231 146 S C 1.935 176.524 174.600 -0.017 0.000 1.014 146 S CA 1.257 59.442 58.200 -0.025 0.000 0.965 146 S CB -0.627 62.555 63.200 -0.030 0.000 0.785 146 S HN 0.833 nan 8.310 nan 0.000 0.495 147 I N -2.825 117.731 120.570 -0.023 0.000 3.956 147 I HA 0.573 4.743 4.170 0.000 0.000 0.333 147 I C 1.212 177.361 176.117 0.053 0.000 1.302 147 I CA 0.201 61.503 61.300 0.003 0.000 1.122 147 I CB -0.033 37.951 38.000 -0.028 0.000 1.013 147 I HN 0.349 nan 8.210 nan 0.000 0.405 148 G N 1.709 110.531 108.800 0.037 0.000 2.132 148 G HA2 -0.155 3.805 3.960 0.000 0.000 0.228 148 G HA3 -0.155 3.805 3.960 0.000 0.000 0.228 148 G C 0.308 175.264 174.900 0.094 0.000 1.000 148 G CA -0.052 45.080 45.100 0.054 0.000 0.693 148 G HN 0.914 nan 8.290 nan 0.000 0.515 149 A N 0.310 123.194 122.820 0.107 0.000 2.351 149 A HA 0.771 5.091 4.320 0.000 0.000 0.257 149 A C 0.960 178.580 177.584 0.060 0.000 1.087 149 A CA 0.812 52.965 52.037 0.193 0.000 0.798 149 A CB 0.341 19.414 19.000 0.122 0.000 1.033 149 A HN 1.703 nan 8.150 nan 0.000 0.488 150 T N 0.384 114.966 114.554 0.046 0.000 2.729 150 T HA 0.543 4.893 4.350 0.000 0.000 0.296 150 T C -0.043 174.577 174.700 -0.133 0.000 0.928 150 T CA -0.311 61.758 62.100 -0.051 0.000 1.045 150 T CB 0.334 69.183 68.868 -0.032 0.000 0.902 150 T HN 0.493 nan 8.240 nan 0.000 0.500 151 T N 3.823 118.239 114.554 -0.230 0.000 2.856 151 T HA 0.431 4.781 4.350 0.000 0.000 0.283 151 T C -0.625 173.823 174.700 -0.420 0.000 1.008 151 T CA -0.796 61.173 62.100 -0.219 0.000 0.997 151 T CB 0.873 69.680 68.868 -0.101 0.000 0.992 151 T HN 0.677 nan 8.240 nan 0.000 0.454 152 H N 0.914 120.000 119.070 0.026 0.000 2.495 152 H HA 0.579 5.135 4.556 0.000 0.000 0.348 152 H C -0.979 174.362 175.328 0.021 0.000 1.113 152 H CA -0.569 55.501 56.048 0.037 0.000 1.195 152 H CB 1.842 31.628 29.762 0.040 0.000 1.521 152 H HN 0.264 nan 8.280 nan 0.000 0.509 153 V N 2.253 122.241 119.914 0.122 0.000 2.444 153 V HA 0.704 4.824 4.120 0.000 0.000 0.294 153 V C 0.495 176.631 176.094 0.070 0.000 1.022 153 V CA -0.259 62.083 62.300 0.069 0.000 0.850 153 V CB 1.381 33.227 31.823 0.038 0.000 0.992 153 V HN 1.105 nan 8.190 nan 0.000 0.426 154 G N 3.185 112.014 108.800 0.049 0.000 2.360 154 G HA2 0.393 4.353 3.960 0.000 0.000 0.276 154 G HA3 0.393 4.353 3.960 0.000 0.000 0.276 154 G C -1.473 173.432 174.900 0.009 0.000 1.256 154 G CA -0.436 44.685 45.100 0.035 0.000 0.890 154 G HN 0.498 nan 8.290 nan 0.000 0.486 155 V N 0.796 120.706 119.914 -0.007 0.000 2.546 155 V HA 0.628 4.748 4.120 0.000 0.000 0.284 155 V C 0.334 176.383 176.094 -0.075 0.000 1.050 155 V CA -0.041 62.235 62.300 -0.039 0.000 0.981 155 V CB 1.314 33.112 31.823 -0.042 0.000 0.990 155 V HN 0.770 nan 8.190 nan 0.000 0.474 156 T N 3.588 118.084 114.554 -0.096 0.000 2.856 156 T HA 0.651 5.001 4.350 0.000 0.000 0.283 156 T C -0.068 174.514 174.700 -0.197 0.000 1.008 156 T CA -0.288 61.735 62.100 -0.127 0.000 0.997 156 T CB 1.640 70.464 68.868 -0.073 0.000 0.992 156 T HN 0.907 nan 8.240 nan 0.000 0.454 157 A N 2.221 124.870 122.820 -0.285 0.000 2.276 157 A HA 0.625 4.945 4.320 0.000 0.000 0.300 157 A C 0.315 177.844 177.584 -0.091 0.000 1.235 157 A CA -0.459 51.371 52.037 -0.345 0.000 0.867 157 A CB 0.384 18.989 19.000 -0.657 0.000 1.137 157 A HN 0.630 nan 8.150 nan 0.000 0.527 158 S N 2.144 117.803 115.700 -0.068 0.000 2.566 158 S HA 0.539 5.009 4.470 0.000 0.000 0.324 158 S C -0.260 174.357 174.600 0.027 0.000 1.081 158 S CA -0.344 57.857 58.200 0.001 0.000 1.105 158 S CB 0.496 63.687 63.200 -0.016 0.000 0.981 158 S HN 0.954 nan 8.310 nan 0.000 0.464 159 S N 3.296 119.017 115.700 0.035 0.000 2.472 159 S HA 0.362 4.832 4.470 0.000 0.000 0.303 159 S C 0.390 174.982 174.600 -0.014 0.000 1.099 159 S CA -0.623 57.581 58.200 0.006 0.000 1.077 159 S CB 1.170 64.324 63.200 -0.077 0.000 1.031 159 S HN 0.725 nan 8.310 nan 0.000 0.487 160 D N 2.143 122.540 120.400 -0.005 0.000 2.371 160 D HA 0.077 4.717 4.640 0.000 0.000 0.221 160 D C 0.793 177.080 176.300 -0.022 0.000 0.986 160 D CA 0.886 54.884 54.000 -0.004 0.000 0.899 160 D CB 0.141 40.953 40.800 0.019 0.000 0.902 160 D HN 0.709 nan 8.370 nan 0.000 0.530 161 T N -3.927 110.585 114.554 -0.070 0.000 2.907 161 T HA 0.288 4.638 4.350 0.000 0.000 0.292 161 T C 0.532 175.174 174.700 -0.096 0.000 1.043 161 T CA -0.888 61.179 62.100 -0.055 0.000 1.003 161 T CB 1.301 70.124 68.868 -0.076 0.000 1.084 161 T HN -0.144 nan 8.240 nan 0.000 0.483 162 F N 0.351 120.169 119.950 -0.220 0.000 2.335 162 F HA 0.184 4.712 4.527 0.000 0.000 0.296 162 F C 0.883 176.365 175.800 -0.531 0.000 1.091 162 F CA 0.783 58.537 58.000 -0.410 0.000 1.399 162 F CB -0.094 38.590 39.000 -0.526 0.000 1.067 162 F HN 0.679 nan 8.300 nan 0.000 0.520 163 Y N 0.491 120.734 120.300 -0.095 0.000 2.414 163 Y HA 0.173 4.723 4.550 -0.000 0.000 0.248 163 Y C -0.458 175.270 175.900 -0.287 0.000 1.054 163 Y CA 0.254 58.259 58.100 -0.159 0.000 1.156 163 Y CB -1.962 36.490 38.460 -0.013 0.000 1.051 163 Y HN -0.247 nan 8.280 nan 0.000 0.485 164 P HA -0.084 nan 4.420 nan 0.000 0.218 164 P C 1.425 178.454 177.300 -0.451 0.000 1.149 164 P CA 2.167 65.122 63.100 -0.242 0.000 0.817 164 P CB -0.168 31.442 31.700 -0.149 0.000 0.785 165 G N 0.030 108.471 108.800 -0.597 0.000 2.534 165 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 165 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 165 G C 1.367 175.897 174.900 -0.618 0.000 1.128 165 G CA 0.214 44.771 45.100 -0.904 0.000 0.784 165 G HN 0.373 nan 8.290 nan 0.000 0.542 166 Q N -0.448 118.939 119.800 -0.688 0.000 2.204 166 Q HA 0.198 4.538 4.340 0.000 0.000 0.209 166 Q C 0.037 175.712 176.000 -0.541 0.000 0.861 166 Q CA -0.256 54.910 55.803 -1.062 0.000 0.971 166 Q CB 0.427 28.445 28.738 -1.200 0.000 1.095 166 Q HN 0.570 nan 8.270 nan 0.000 0.486 167 E N 1.719 121.720 120.200 -0.332 0.000 2.269 167 E HA -0.229 4.121 4.350 0.000 0.000 0.223 167 E C -0.922 175.508 176.600 -0.283 0.000 1.244 167 E CA 0.124 56.377 56.400 -0.245 0.000 0.713 167 E CB -0.351 29.352 29.700 0.005 0.000 1.178 167 E HN 0.348 nan 8.360 nan 0.000 0.370 168 R N 0.118 120.428 120.500 -0.317 0.000 2.308 168 R HA 0.188 4.528 4.340 0.000 0.000 0.305 168 R C 0.231 176.384 176.300 -0.245 0.000 1.053 168 R CA -0.107 55.892 56.100 -0.170 0.000 0.957 168 R CB 0.470 30.737 30.300 -0.055 0.000 1.022 168 R HN 0.208 nan 8.270 nan 0.000 0.461 169 Y N 0.103 120.430 120.300 0.046 0.000 2.444 169 Y HA 0.003 4.554 4.550 0.000 0.000 0.249 169 Y C 0.633 176.554 175.900 0.035 0.000 1.134 169 Y CA -0.328 57.793 58.100 0.035 0.000 1.261 169 Y CB 0.526 38.998 38.460 0.020 0.000 1.143 169 Y HN 0.544 nan 8.280 nan 0.000 0.523 170 D N 1.273 121.777 120.400 0.173 0.000 2.801 170 D HA 0.062 4.702 4.640 0.000 0.000 0.232 170 D C 0.173 176.521 176.300 0.080 0.000 1.128 170 D CA 0.225 54.300 54.000 0.126 0.000 1.003 170 D CB -0.431 40.449 40.800 0.133 0.000 1.110 170 D HN 0.233 nan 8.370 nan 0.000 0.477 171 T N -3.693 110.880 114.554 0.032 0.000 2.838 171 T HA 0.200 4.550 4.350 0.000 0.000 0.292 171 T C 0.792 175.490 174.700 -0.003 0.000 1.113 171 T CA -0.919 61.152 62.100 -0.048 0.000 1.008 171 T CB 1.034 69.853 68.868 -0.081 0.000 1.259 171 T HN 0.017 nan 8.240 nan 0.000 0.520 172 Y N 1.744 121.976 120.300 -0.113 0.000 2.114 172 Y HA -0.163 4.387 4.550 0.000 0.000 0.282 172 Y C 2.720 178.600 175.900 -0.034 0.000 1.165 172 Y CA 2.853 60.911 58.100 -0.070 0.000 1.148 172 Y CB -0.581 37.829 38.460 -0.083 0.000 0.972 172 Y HN 0.760 nan 8.280 nan 0.000 0.504 173 S N -1.282 114.305 115.700 -0.188 0.000 2.458 173 S HA 0.184 4.654 4.470 0.000 0.000 0.223 173 S C 1.870 176.406 174.600 -0.107 0.000 1.019 173 S CA 0.552 58.615 58.200 -0.227 0.000 0.937 173 S CB -0.527 62.635 63.200 -0.063 0.000 0.788 173 S HN 1.015 nan 8.310 nan 0.000 0.511 174 G N 2.161 110.943 108.800 -0.029 0.000 2.168 174 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 174 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 174 G C 0.003 174.999 174.900 0.160 0.000 0.997 174 G CA 0.565 45.705 45.100 0.066 0.000 0.708 174 G HN 1.033 nan 8.290 nan 0.000 0.520 175 R N -1.391 119.170 120.500 0.101 0.000 2.803 175 R HA 0.806 5.146 4.340 0.000 0.000 0.276 175 R C -1.120 175.214 176.300 0.056 0.000 0.978 175 R CA -0.962 55.216 56.100 0.130 0.000 0.939 175 R CB 2.236 32.579 30.300 0.071 0.000 1.179 175 R HN 0.241 nan 8.270 nan 0.000 0.472 176 V N 3.030 122.999 119.914 0.091 0.000 2.588 176 V HA 0.257 4.377 4.120 0.000 0.000 0.304 176 V C -0.026 176.137 176.094 0.116 0.000 1.042 176 V CA -1.053 61.256 62.300 0.016 0.000 0.877 176 V CB 1.784 33.522 31.823 -0.141 0.000 0.996 176 V HN 0.710 nan 8.190 nan 0.000 0.425 177 V N 5.680 125.678 119.914 0.140 0.000 2.901 177 V HA 0.035 4.155 4.120 0.000 0.000 0.307 177 V C 1.870 178.071 176.094 0.178 0.000 1.084 177 V CA 0.721 63.121 62.300 0.166 0.000 1.184 177 V CB 0.862 32.807 31.823 0.204 0.000 0.941 177 V HN 0.971 nan 8.190 nan 0.000 0.493 178 R N 2.998 123.576 120.500 0.130 0.000 2.113 178 R HA -0.265 4.075 4.340 0.000 0.000 0.244 178 R C 2.006 178.349 176.300 0.073 0.000 1.142 178 R CA 2.746 58.902 56.100 0.094 0.000 0.953 178 R CB -0.629 29.713 30.300 0.069 0.000 0.860 178 R HN 1.007 nan 8.270 nan 0.000 0.438 179 H N -1.028 118.028 119.070 -0.023 0.000 2.426 179 H HA -0.152 4.404 4.556 0.000 0.000 0.298 179 H C 1.190 176.340 175.328 -0.297 0.000 1.107 179 H CA 2.308 58.248 56.048 -0.179 0.000 1.298 179 H CB -0.154 29.450 29.762 -0.264 0.000 1.377 179 H HN 0.262 nan 8.280 nan 0.000 0.519 180 F N -0.570 119.393 119.950 0.020 0.000 2.721 180 F HA 0.126 4.653 4.527 0.000 0.000 0.301 180 F C 0.863 176.646 175.800 -0.028 0.000 1.096 180 F CA -0.206 57.782 58.000 -0.019 0.000 1.308 180 F CB 0.472 39.508 39.000 0.059 0.000 1.086 180 F HN -0.231 nan 8.300 nan 0.000 0.587 181 K N 0.387 120.861 120.400 0.125 0.000 2.416 181 K HA 0.381 4.701 4.320 0.000 0.000 0.283 181 K C 1.078 177.698 176.600 0.033 0.000 1.037 181 K CA 0.400 56.760 56.287 0.122 0.000 0.995 181 K CB 0.136 32.705 32.500 0.115 0.000 0.938 181 K HN 0.547 nan 8.250 nan 0.000 0.475 182 G N 1.071 109.905 108.800 0.056 0.000 2.168 182 G HA2 -0.369 3.591 3.960 0.000 0.000 0.263 182 G HA3 -0.369 3.591 3.960 0.000 0.000 0.263 182 G C 1.187 176.014 174.900 -0.121 0.000 0.977 182 G CA 1.046 46.132 45.100 -0.023 0.000 0.659 182 G HN 0.884 nan 8.290 nan 0.000 0.533 183 S N -0.575 115.054 115.700 -0.118 0.000 2.368 183 S HA -0.005 4.465 4.470 0.000 0.000 0.224 183 S C 2.278 176.662 174.600 -0.360 0.000 1.029 183 S CA 1.714 59.714 58.200 -0.333 0.000 0.988 183 S CB -0.324 62.827 63.200 -0.082 0.000 0.838 183 S HN 0.676 nan 8.310 nan 0.000 0.462 184 M N 2.475 122.097 119.600 0.036 0.000 2.108 184 M HA -0.204 4.276 4.480 0.000 0.000 0.261 184 M C 2.432 178.748 176.300 0.026 0.000 1.066 184 M CA 2.267 57.674 55.300 0.178 0.000 1.107 184 M CB -0.425 32.339 32.600 0.273 0.000 1.356 184 M HN 0.638 nan 8.290 nan 0.000 0.406 185 E N -0.471 119.713 120.200 -0.027 0.000 2.150 185 E HA -0.234 4.116 4.350 0.000 0.000 0.193 185 E C 1.508 178.054 176.600 -0.092 0.000 0.985 185 E CA 1.522 57.900 56.400 -0.037 0.000 0.814 185 E CB -0.572 29.112 29.700 -0.027 0.000 0.752 185 E HN 0.673 nan 8.360 nan 0.000 0.466 186 E N 0.893 120.958 120.200 -0.226 0.000 2.051 186 E HA -0.156 4.194 4.350 0.000 0.000 0.192 186 E C 1.828 178.337 176.600 -0.152 0.000 0.991 186 E CA 1.682 57.907 56.400 -0.292 0.000 0.799 186 E CB -0.298 29.078 29.700 -0.540 0.000 0.748 186 E HN 0.455 nan 8.360 nan 0.000 0.449 187 W N 1.439 122.729 121.300 -0.016 0.000 2.363 187 W HA -0.169 4.491 4.660 0.000 0.000 0.296 187 W C 2.470 178.952 176.519 -0.062 0.000 1.212 187 W CA 0.268 57.581 57.345 -0.053 0.000 1.260 187 W CB -0.179 29.213 29.460 -0.114 0.000 1.131 187 W HN 0.103 nan 8.180 nan 0.000 0.530 188 Q N 0.523 120.403 119.800 0.134 0.000 2.061 188 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 188 Q C 2.523 178.558 176.000 0.058 0.000 0.984 188 Q CA 1.837 57.681 55.803 0.068 0.000 0.846 188 Q CB -0.679 28.084 28.738 0.041 0.000 0.902 188 Q HN 0.339 nan 8.270 nan 0.000 0.421 189 A N 0.587 123.430 122.820 0.039 0.000 2.019 189 A HA -0.129 4.191 4.320 0.000 0.000 0.219 189 A C 1.861 179.473 177.584 0.045 0.000 1.164 189 A CA 1.207 53.261 52.037 0.028 0.000 0.644 189 A CB -0.368 18.633 19.000 0.001 0.000 0.805 189 A HN 0.312 nan 8.150 nan 0.000 0.449 190 M N -1.228 118.420 119.600 0.079 0.000 2.561 190 M HA 0.170 4.650 4.480 0.000 0.000 0.238 190 M C 1.314 177.663 176.300 0.081 0.000 1.131 190 M CA 0.730 56.087 55.300 0.096 0.000 1.046 190 M CB 0.193 32.894 32.600 0.168 0.000 1.532 190 M HN 0.613 nan 8.290 nan 0.000 0.497 191 G N 0.565 109.407 108.800 0.071 0.000 2.157 191 G HA2 -0.208 3.753 3.960 0.000 0.000 0.248 191 G HA3 -0.208 3.753 3.960 0.000 0.000 0.248 191 G C 0.097 175.022 174.900 0.042 0.000 0.979 191 G CA -0.185 44.951 45.100 0.060 0.000 0.650 191 G HN 0.316 nan 8.290 nan 0.000 0.529 192 V N 1.819 121.753 119.914 0.033 0.000 2.673 192 V HA 0.208 4.328 4.120 0.000 0.000 0.303 192 V C 1.863 177.914 176.094 -0.070 0.000 1.046 192 V CA 1.097 63.374 62.300 -0.037 0.000 1.126 192 V CB 1.237 33.016 31.823 -0.074 0.000 0.934 192 V HN 0.393 nan 8.190 nan 0.000 0.487 193 M N 3.133 122.678 119.600 -0.093 0.000 2.287 193 M HA 0.108 4.588 4.480 0.000 0.000 0.266 193 M C 0.636 176.849 176.300 -0.144 0.000 1.079 193 M CA 0.987 56.221 55.300 -0.111 0.000 1.146 193 M CB -0.007 32.544 32.600 -0.081 0.000 1.374 193 M HN 0.960 nan 8.290 nan 0.000 0.435 194 N N -1.637 116.959 118.700 -0.174 0.000 3.127 194 N HA 0.124 4.864 4.740 0.000 0.000 0.239 194 N C -2.057 173.324 175.510 -0.216 0.000 1.407 194 N CA -0.654 52.303 53.050 -0.155 0.000 0.891 194 N CB 1.089 39.534 38.487 -0.071 0.000 1.447 194 N HN -0.092 nan 8.380 nan 0.000 0.507 195 Y N -0.042 120.216 120.300 -0.070 0.000 2.387 195 Y HA 0.484 5.034 4.550 0.000 0.000 0.336 195 Y C 0.504 176.361 175.900 -0.073 0.000 1.067 195 Y CA -0.089 57.957 58.100 -0.089 0.000 1.114 195 Y CB 1.537 39.929 38.460 -0.113 0.000 1.208 195 Y HN 0.789 nan 8.280 nan 0.000 0.458 196 E N -0.010 120.258 120.200 0.112 0.000 2.391 196 E HA 0.536 4.886 4.350 0.000 0.000 0.256 196 E C -0.941 175.686 176.600 0.045 0.000 0.975 196 E CA -0.742 55.696 56.400 0.064 0.000 0.881 196 E CB 1.118 30.843 29.700 0.041 0.000 1.728 196 E HN 0.467 nan 8.360 nan 0.000 0.446 197 M N -0.658 118.961 119.600 0.032 0.000 2.289 197 M HA 0.337 4.817 4.480 0.000 0.000 0.335 197 M C -0.153 176.154 176.300 0.011 0.000 0.961 197 M CA 0.204 55.517 55.300 0.021 0.000 1.018 197 M CB 0.732 33.348 32.600 0.027 0.000 1.678 197 M HN 0.479 nan 8.290 nan 0.000 0.589 198 E N -0.652 119.553 120.200 0.008 0.000 2.536 198 E HA 0.077 4.427 4.350 0.000 0.000 0.220 198 E C 1.777 178.369 176.600 -0.012 0.000 0.876 198 E CA 0.534 56.933 56.400 -0.002 0.000 1.190 198 E CB 0.377 30.077 29.700 0.001 0.000 1.191 198 E HN 0.300 nan 8.360 nan 0.000 0.557 199 S N 0.706 116.401 115.700 -0.009 0.000 2.402 199 S HA -0.041 4.429 4.470 0.000 0.000 0.229 199 S C 2.193 176.782 174.600 -0.018 0.000 1.021 199 S CA 0.857 59.048 58.200 -0.015 0.000 0.974 199 S CB -0.184 63.010 63.200 -0.011 0.000 0.800 199 S HN 0.220 nan 8.310 nan 0.000 0.484 200 A N 1.908 124.722 122.820 -0.011 0.000 1.877 200 A HA -0.040 4.280 4.320 0.000 0.000 0.216 200 A C 2.440 180.022 177.584 -0.003 0.000 1.186 200 A CA 2.176 54.213 52.037 0.001 0.000 0.620 200 A CB -1.747 17.261 19.000 0.012 0.000 0.822 200 A HN 0.568 nan 8.150 nan 0.000 0.443 201 T N 0.138 114.682 114.554 -0.017 0.000 2.643 201 T HA -0.162 4.188 4.350 0.000 0.000 0.264 201 T C 1.878 176.496 174.700 -0.137 0.000 1.045 201 T CA 1.606 63.676 62.100 -0.049 0.000 1.155 201 T CB -0.509 68.338 68.868 -0.035 0.000 0.863 201 T HN 0.339 nan 8.240 nan 0.000 0.420 202 L N 0.971 122.121 121.223 -0.122 0.000 1.990 202 L HA -0.063 4.277 4.340 0.000 0.000 0.213 202 L C 2.218 178.998 176.870 -0.150 0.000 1.072 202 L CA 1.759 56.499 54.840 -0.166 0.000 0.755 202 L CB -0.709 41.287 42.059 -0.105 0.000 0.889 202 L HN 0.268 nan 8.230 nan 0.000 0.432 203 L N -1.587 119.592 121.223 -0.073 0.000 2.109 203 L HA -0.149 4.191 4.340 0.000 0.000 0.207 203 L C 2.333 179.200 176.870 -0.005 0.000 1.086 203 L CA 1.500 56.325 54.840 -0.025 0.000 0.760 203 L CB -1.099 40.965 42.059 0.010 0.000 0.910 203 L HN 0.286 nan 8.230 nan 0.000 0.437 204 T N 0.743 115.292 114.554 -0.008 0.000 2.737 204 T HA -0.217 4.133 4.350 0.000 0.000 0.265 204 T C 1.877 176.492 174.700 -0.140 0.000 1.038 204 T CA 1.917 64.032 62.100 0.025 0.000 1.144 204 T CB -0.253 68.653 68.868 0.062 0.000 0.866 204 T HN 0.439 nan 8.240 nan 0.000 0.434 205 M N 0.277 119.665 119.600 -0.353 0.000 2.213 205 M HA -0.028 4.452 4.480 0.000 0.000 0.263 205 M C 2.200 178.267 176.300 -0.388 0.000 1.062 205 M CA 1.530 56.422 55.300 -0.681 0.000 1.105 205 M CB -1.040 30.743 32.600 -1.362 0.000 1.385 205 M HN 0.188 nan 8.290 nan 0.000 0.417 206 C N 1.280 120.428 119.300 -0.254 0.000 2.500 206 C HA 0.193 4.653 4.460 0.000 0.000 0.279 206 C C 3.280 178.258 174.990 -0.020 0.000 1.288 206 C CA 0.925 59.865 59.018 -0.130 0.000 1.710 206 C CB -1.112 26.573 27.740 -0.091 0.000 2.052 206 C HN 0.764 nan 8.230 nan 0.000 0.488 207 A N 1.140 123.984 122.820 0.040 0.000 2.019 207 A HA -0.139 4.181 4.320 0.000 0.000 0.219 207 A C 2.149 179.839 177.584 0.176 0.000 1.164 207 A CA 2.147 54.277 52.037 0.154 0.000 0.644 207 A CB -0.628 18.535 19.000 0.271 0.000 0.805 207 A HN 0.717 nan 8.150 nan 0.000 0.449 208 S N -1.876 113.823 115.700 -0.002 0.000 2.575 208 S HA 0.141 4.612 4.470 0.000 0.000 0.215 208 S C 0.990 175.556 174.600 -0.056 0.000 0.966 208 S CA 0.398 58.508 58.200 -0.150 0.000 0.911 208 S CB 0.063 62.967 63.200 -0.493 0.000 0.780 208 S HN 0.647 nan 8.310 nan 0.000 0.514 209 Q N 0.009 119.798 119.800 -0.018 0.000 2.064 209 Q HA 0.325 4.665 4.340 0.000 0.000 0.213 209 Q C 0.674 176.692 176.000 0.030 0.000 0.779 209 Q CA 0.110 55.915 55.803 0.003 0.000 1.032 209 Q CB 1.155 29.884 28.738 -0.016 0.000 1.203 209 Q HN 0.638 nan 8.270 nan 0.000 0.457 210 G N 1.506 110.334 108.800 0.046 0.000 2.143 210 G HA2 -0.266 3.694 3.960 0.000 0.000 0.248 210 G HA3 -0.266 3.694 3.960 0.000 0.000 0.248 210 G C -0.086 174.856 174.900 0.070 0.000 0.991 210 G CA 0.144 45.280 45.100 0.059 0.000 0.689 210 G HN 0.243 nan 8.290 nan 0.000 0.522 211 L N -0.123 121.148 121.223 0.079 0.000 2.325 211 L HA 0.616 4.956 4.340 0.000 0.000 0.278 211 L C 0.974 177.922 176.870 0.131 0.000 1.023 211 L CA -1.112 53.807 54.840 0.131 0.000 0.811 211 L CB 1.304 43.465 42.059 0.170 0.000 1.249 211 L HN 0.053 nan 8.230 nan 0.000 0.431 212 R N 2.028 122.617 120.500 0.148 0.000 2.308 212 R HA 0.727 5.067 4.340 0.000 0.000 0.305 212 R C -0.608 175.794 176.300 0.169 0.000 1.053 212 R CA -0.398 55.776 56.100 0.123 0.000 0.957 212 R CB 1.382 31.729 30.300 0.079 0.000 1.022 212 R HN 0.715 nan 8.270 nan 0.000 0.461 213 A N 1.535 124.428 122.820 0.122 0.000 2.475 213 A HA 0.827 5.147 4.320 0.000 0.000 0.301 213 A C -0.703 176.922 177.584 0.068 0.000 1.059 213 A CA -0.604 51.505 52.037 0.119 0.000 0.710 213 A CB 2.247 21.297 19.000 0.084 0.000 1.288 213 A HN 0.763 nan 8.150 nan 0.000 0.408 214 G N -0.379 108.457 108.800 0.059 0.000 2.725 214 G HA2 0.684 4.644 3.960 0.000 0.000 0.288 214 G HA3 0.684 4.644 3.960 0.000 0.000 0.288 214 G C -1.214 173.702 174.900 0.026 0.000 1.399 214 G CA -0.485 44.633 45.100 0.029 0.000 0.859 214 G HN 1.092 nan 8.290 nan 0.000 0.479 215 M N 1.011 120.618 119.600 0.012 0.000 2.322 215 M HA 0.631 5.111 4.480 0.000 0.000 0.286 215 M C -1.978 174.323 176.300 0.002 0.000 1.111 215 M CA -0.756 54.550 55.300 0.010 0.000 0.941 215 M CB 2.228 34.834 32.600 0.009 0.000 1.671 215 M HN 0.650 nan 8.290 nan 0.000 0.470 216 V N 4.034 123.949 119.914 0.000 0.000 2.823 216 V HA 1.047 5.167 4.120 0.000 0.000 0.312 216 V C -1.516 174.579 176.094 0.003 0.000 1.072 216 V CA -0.035 62.263 62.300 -0.004 0.000 0.937 216 V CB 2.010 33.822 31.823 -0.020 0.000 1.013 216 V HN 1.053 nan 8.190 nan 0.000 0.430 217 A N 3.674 126.500 122.820 0.009 0.000 2.549 217 A HA 0.891 5.211 4.320 0.000 0.000 0.297 217 A C -0.251 177.351 177.584 0.030 0.000 1.061 217 A CA -0.140 51.907 52.037 0.017 0.000 0.690 217 A CB 1.797 20.809 19.000 0.019 0.000 1.287 217 A HN 1.572 nan 8.150 nan 0.000 0.402 218 G N 0.029 108.851 108.800 0.037 0.000 2.356 218 G HA2 0.524 4.484 3.960 0.000 0.000 0.298 218 G HA3 0.524 4.484 3.960 0.000 0.000 0.298 218 G C -0.554 174.373 174.900 0.047 0.000 1.145 218 G CA -0.342 44.792 45.100 0.057 0.000 0.850 218 G HN 0.917 nan 8.290 nan 0.000 0.487 219 V N 3.838 123.782 119.914 0.050 0.000 2.389 219 V HA 0.132 4.252 4.120 0.000 0.000 0.264 219 V C 1.301 177.411 176.094 0.027 0.000 1.049 219 V CA -0.087 62.232 62.300 0.031 0.000 0.932 219 V CB 0.680 32.517 31.823 0.024 0.000 1.011 219 V HN 0.774 nan 8.190 nan 0.000 0.475 220 I N 3.260 123.844 120.570 0.023 0.000 4.070 220 I HA 0.498 4.668 4.170 0.000 0.000 0.328 220 I C 0.284 176.412 176.117 0.018 0.000 1.298 220 I CA 0.350 61.663 61.300 0.021 0.000 1.173 220 I CB 1.039 39.053 38.000 0.024 0.000 1.051 220 I HN 0.432 nan 8.210 nan 0.000 0.409 221 V N 1.180 121.104 119.914 0.017 0.000 3.178 221 V HA 0.509 4.629 4.120 0.000 0.000 0.302 221 V C -1.914 174.182 176.094 0.003 0.000 1.262 221 V CA -0.596 61.713 62.300 0.014 0.000 1.030 221 V CB 2.422 34.260 31.823 0.025 0.000 1.074 221 V HN 0.369 nan 8.190 nan 0.000 0.438 222 N N 3.573 122.273 118.700 0.001 0.000 2.461 222 N HA 0.416 5.156 4.740 0.000 0.000 0.284 222 N C 0.579 176.090 175.510 0.003 0.000 1.049 222 N CA -0.603 52.441 53.050 -0.010 0.000 0.889 222 N CB 1.989 40.461 38.487 -0.025 0.000 1.365 222 N HN 0.637 nan 8.380 nan 0.000 0.499 223 R N 0.759 121.265 120.500 0.011 0.000 2.241 223 R HA -0.061 4.279 4.340 0.000 0.000 0.224 223 R C 1.297 177.613 176.300 0.026 0.000 1.101 223 R CA 1.436 57.552 56.100 0.027 0.000 0.995 223 R CB -0.537 29.795 30.300 0.053 0.000 0.870 223 R HN 0.696 nan 8.270 nan 0.000 0.463 224 T N -2.093 112.469 114.554 0.014 0.000 3.060 224 T HA 0.016 4.366 4.350 0.000 0.000 0.249 224 T C 0.427 175.134 174.700 0.011 0.000 1.079 224 T CA -0.274 61.835 62.100 0.014 0.000 1.013 224 T CB 0.183 69.054 68.868 0.006 0.000 0.975 224 T HN 0.231 nan 8.240 nan 0.000 0.518 225 Q N 0.945 120.750 119.800 0.009 0.000 2.275 225 Q HA 0.446 4.786 4.340 0.000 0.000 0.266 225 Q C -0.733 175.274 176.000 0.012 0.000 1.002 225 Q CA -0.939 54.870 55.803 0.009 0.000 0.761 225 Q CB 1.372 30.113 28.738 0.005 0.000 1.255 225 Q HN 0.062 nan 8.270 nan 0.000 0.446 226 Q N 2.388 122.196 119.800 0.014 0.000 2.300 226 Q HA 0.095 4.435 4.340 0.000 0.000 0.280 226 Q C -1.054 174.954 176.000 0.013 0.000 1.033 226 Q CA 0.787 56.599 55.803 0.016 0.000 0.903 226 Q CB 0.753 29.501 28.738 0.016 0.000 1.195 226 Q HN 0.930 nan 8.270 nan 0.000 0.386 227 E N 4.441 124.650 120.200 0.015 0.000 2.381 227 E HA 0.215 4.565 4.350 0.000 0.000 0.286 227 E C -1.009 175.600 176.600 0.015 0.000 0.960 227 E CA -0.666 55.742 56.400 0.013 0.000 0.793 227 E CB 1.025 30.731 29.700 0.010 0.000 1.225 227 E HN 0.543 nan 8.360 nan 0.000 0.420 228 I N 4.566 125.144 120.570 0.013 0.000 2.452 228 I HA 0.195 4.365 4.170 0.000 0.000 0.287 228 I C -1.860 174.264 176.117 0.013 0.000 1.079 228 I CA -1.717 59.592 61.300 0.014 0.000 1.387 228 I CB -0.337 37.671 38.000 0.012 0.000 1.404 228 I HN 0.423 nan 8.210 nan 0.000 0.522 229 P HA 0.101 nan 4.420 nan 0.000 0.269 229 P C -0.163 177.142 177.300 0.009 0.000 1.209 229 P CA -0.200 62.908 63.100 0.013 0.000 0.776 229 P CB 0.551 32.262 31.700 0.018 0.000 0.876 230 N N 1.360 120.063 118.700 0.006 0.000 2.444 230 N HA 0.258 4.998 4.740 0.000 0.000 0.262 230 N C 0.729 176.240 175.510 0.002 0.000 0.974 230 N CA -0.271 52.781 53.050 0.003 0.000 0.933 230 N CB 1.622 40.109 38.487 -0.000 0.000 1.137 230 N HN 0.312 nan 8.380 nan 0.000 0.498 231 A N 3.446 126.267 122.820 0.001 0.000 1.930 231 A HA -0.159 4.161 4.320 0.000 0.000 0.217 231 A C 1.846 179.429 177.584 -0.003 0.000 1.175 231 A CA 1.484 53.522 52.037 0.000 0.000 0.627 231 A CB -0.371 18.628 19.000 -0.000 0.000 0.815 231 A HN 0.770 nan 8.150 nan 0.000 0.443 232 E N -0.130 120.067 120.200 -0.004 0.000 2.051 232 E HA -0.124 4.226 4.350 0.000 0.000 0.192 232 E C 1.978 178.572 176.600 -0.010 0.000 0.991 232 E CA 2.096 58.492 56.400 -0.008 0.000 0.799 232 E CB -0.708 28.987 29.700 -0.008 0.000 0.748 232 E HN 0.464 nan 8.360 nan 0.000 0.449 233 T N 0.479 115.027 114.554 -0.010 0.000 2.759 233 T HA -0.150 4.200 4.350 0.000 0.000 0.269 233 T C 1.815 176.509 174.700 -0.010 0.000 1.042 233 T CA 1.658 63.749 62.100 -0.015 0.000 1.140 233 T CB -0.208 68.653 68.868 -0.012 0.000 0.864 233 T HN 0.205 nan 8.240 nan 0.000 0.455 234 M N 0.482 120.080 119.600 -0.003 0.000 2.200 234 M HA -0.088 4.392 4.480 0.000 0.000 0.265 234 M C 2.651 178.953 176.300 0.004 0.000 1.066 234 M CA 1.100 56.402 55.300 0.003 0.000 1.127 234 M CB -0.116 32.488 32.600 0.006 0.000 1.379 234 M HN 0.047 nan 8.290 nan 0.000 0.420 235 K N 0.049 120.448 120.400 -0.001 0.000 2.097 235 K HA -0.144 4.176 4.320 0.000 0.000 0.205 235 K C 2.481 179.082 176.600 0.002 0.000 1.050 235 K CA 1.671 57.957 56.287 -0.002 0.000 0.938 235 K CB -1.412 31.084 32.500 -0.006 0.000 0.718 235 K HN 0.696 nan 8.250 nan 0.000 0.442 236 Q N 0.339 120.135 119.800 -0.005 0.000 2.167 236 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 236 Q C 2.287 178.290 176.000 0.006 0.000 0.970 236 Q CA 2.220 58.017 55.803 -0.010 0.000 0.855 236 Q CB -1.415 27.301 28.738 -0.036 0.000 0.911 236 Q HN 0.645 nan 8.270 nan 0.000 0.438 237 T N 0.228 114.787 114.554 0.009 0.000 2.812 237 T HA -0.103 4.247 4.350 0.000 0.000 0.264 237 T C 1.832 176.581 174.700 0.081 0.000 1.042 237 T CA 1.122 63.248 62.100 0.044 0.000 1.140 237 T CB -0.177 68.709 68.868 0.029 0.000 0.870 237 T HN 0.774 nan 8.240 nan 0.000 0.445 238 E N 0.916 121.143 120.200 0.045 0.000 2.058 238 E HA -0.150 4.200 4.350 0.000 0.000 0.194 238 E C 2.275 178.899 176.600 0.041 0.000 0.997 238 E CA 1.411 57.831 56.400 0.035 0.000 0.801 238 E CB -0.076 29.632 29.700 0.013 0.000 0.746 238 E HN 0.330 nan 8.360 nan 0.000 0.450 239 S N -0.483 115.244 115.700 0.045 0.000 2.382 239 S HA -0.187 4.283 4.470 0.000 0.000 0.228 239 S C 1.654 176.302 174.600 0.080 0.000 1.027 239 S CA 1.231 59.456 58.200 0.043 0.000 0.991 239 S CB -0.474 62.745 63.200 0.033 0.000 0.823 239 S HN 0.416 nan 8.310 nan 0.000 0.469 240 H N 2.024 121.087 119.070 -0.012 0.000 2.289 240 H HA -0.036 4.520 4.556 -0.000 0.000 0.296 240 H C 2.181 177.503 175.328 -0.011 0.000 1.091 240 H CA 1.840 57.881 56.048 -0.010 0.000 1.274 240 H CB -0.707 29.051 29.762 -0.007 0.000 1.364 240 H HN 0.321 nan 8.280 nan 0.000 0.490 241 A N -0.309 122.528 122.820 0.028 0.000 1.933 241 A HA -0.115 4.205 4.320 0.000 0.000 0.218 241 A C 2.771 180.327 177.584 -0.047 0.000 1.175 241 A CA 1.697 53.710 52.037 -0.041 0.000 0.628 241 A CB -0.894 18.110 19.000 0.006 0.000 0.814 241 A HN 0.328 nan 8.150 nan 0.000 0.444 242 V N 0.037 119.937 119.914 -0.023 0.000 2.343 242 V HA -0.235 3.885 4.120 0.000 0.000 0.247 242 V C 2.738 178.808 176.094 -0.040 0.000 1.051 242 V CA 2.198 64.481 62.300 -0.028 0.000 1.036 242 V CB -0.754 31.056 31.823 -0.022 0.000 0.654 242 V HN 0.546 nan 8.190 nan 0.000 0.451 243 K N -0.453 119.921 120.400 -0.043 0.000 2.097 243 K HA -0.047 4.273 4.320 0.000 0.000 0.206 243 K C 1.882 178.437 176.600 -0.075 0.000 1.049 243 K CA 1.514 57.771 56.287 -0.050 0.000 0.933 243 K CB -0.562 31.916 32.500 -0.037 0.000 0.717 243 K HN 0.600 nan 8.250 nan 0.000 0.442 244 I N -0.199 120.303 120.570 -0.113 0.000 2.252 244 I HA -0.188 3.982 4.170 0.000 0.000 0.245 244 I C 2.359 178.431 176.117 -0.075 0.000 1.102 244 I CA 1.084 62.314 61.300 -0.117 0.000 1.385 244 I CB -0.311 37.592 38.000 -0.163 0.000 1.064 244 I HN 0.063 nan 8.210 nan 0.000 0.414 245 V N 0.332 120.211 119.914 -0.059 0.000 2.515 245 V HA -0.175 3.945 4.120 0.000 0.000 0.250 245 V C 2.336 178.409 176.094 -0.036 0.000 1.058 245 V CA 1.469 63.744 62.300 -0.040 0.000 1.064 245 V CB 0.210 32.017 31.823 -0.027 0.000 0.675 245 V HN 0.204 nan 8.190 nan 0.000 0.461 246 V N 0.147 120.039 119.914 -0.036 0.000 2.358 246 V HA -0.194 3.926 4.120 0.000 0.000 0.246 246 V C 2.521 178.596 176.094 -0.033 0.000 1.047 246 V CA 2.244 64.526 62.300 -0.031 0.000 1.035 246 V CB -0.626 31.180 31.823 -0.029 0.000 0.658 246 V HN 0.670 nan 8.190 nan 0.000 0.452 247 E N 0.867 121.044 120.200 -0.039 0.000 2.106 247 E HA -0.136 4.214 4.350 0.000 0.000 0.192 247 E C 2.081 178.657 176.600 -0.041 0.000 0.984 247 E CA 1.546 57.922 56.400 -0.039 0.000 0.806 247 E CB -0.429 29.244 29.700 -0.045 0.000 0.750 247 E HN 0.498 nan 8.360 nan 0.000 0.458 248 A N 0.918 123.711 122.820 -0.046 0.000 1.902 248 A HA -0.029 4.292 4.320 0.000 0.000 0.217 248 A C 2.477 180.038 177.584 -0.039 0.000 1.181 248 A CA 2.031 54.040 52.037 -0.046 0.000 0.623 248 A CB -1.101 17.870 19.000 -0.048 0.000 0.818 248 A HN 0.390 nan 8.150 nan 0.000 0.443 249 A N -0.371 122.428 122.820 -0.035 0.000 1.908 249 A HA -0.227 4.093 4.320 0.000 0.000 0.218 249 A C 2.243 179.808 177.584 -0.031 0.000 1.181 249 A CA 1.868 53.886 52.037 -0.033 0.000 0.627 249 A CB -0.538 18.444 19.000 -0.030 0.000 0.818 249 A HN 0.545 nan 8.150 nan 0.000 0.445 250 R N -0.570 119.913 120.500 -0.028 0.000 2.105 250 R HA -0.117 4.223 4.340 0.000 0.000 0.239 250 R C 2.201 178.486 176.300 -0.025 0.000 1.135 250 R CA 1.651 57.736 56.100 -0.025 0.000 0.967 250 R CB -0.166 30.120 30.300 -0.023 0.000 0.861 250 R HN 0.539 nan 8.270 nan 0.000 0.442 251 R N -0.382 120.099 120.500 -0.030 0.000 2.276 251 R HA 0.026 4.366 4.340 0.000 0.000 0.203 251 R C 1.389 177.671 176.300 -0.030 0.000 1.017 251 R CA 0.571 56.652 56.100 -0.031 0.000 1.010 251 R CB 0.203 30.480 30.300 -0.039 0.000 0.900 251 R HN 0.235 nan 8.270 nan 0.000 0.469 252 L N 0.504 121.708 121.223 -0.031 0.000 2.728 252 L HA 0.222 4.562 4.340 0.000 0.000 0.238 252 L C 0.324 177.178 176.870 -0.027 0.000 1.143 252 L CA -0.267 54.556 54.840 -0.029 0.000 0.937 252 L CB 0.189 42.229 42.059 -0.033 0.000 1.225 252 L HN 0.037 nan 8.230 nan 0.000 0.507 253 L N 0.000 121.208 121.223 -0.025 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 253 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502