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 3m1a_1_G DATA FIRST_RESID 2 DATA SEQUENCE SESAKVWLVT GASSGFGRAI AEAAVAAGDT VIGTARRTEA LDDLVAAYPD DATA SEQUENCE RAEAISLDVT DGERIDVVAA DVLARYGRVD VLVNNAGRTQ VGAFEETTER DATA SEQUENCE ELRDLFELHV FGPARLTRAL LPQXRERGSG SVVNISSFGG QLSFAGFSAY DATA SEQUENCE SATKAALEQL SEGLADEVAP FGIKVLIVEP GAFRTNLFGK GAAYFSEENP DATA SEQUENCE AYAEKVGPTR QLVQXXXXXQ PGDPAKAAAA IRLALDTEKT PLRLALGGDA DATA SEQUENCE VDFLTGHLDS VRAELTEWEK VSRGTD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.620 174.600 0.034 0.000 1.055 2 S CA 0.000 58.219 58.200 0.032 0.000 1.107 2 S CB 0.000 63.218 63.200 0.029 0.000 0.593 3 E N 1.606 121.823 120.200 0.029 0.000 2.153 3 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 3 E C 1.697 178.316 176.600 0.032 0.000 0.988 3 E CA 2.007 58.424 56.400 0.028 0.000 0.811 3 E CB -0.048 29.666 29.700 0.023 0.000 0.746 3 E HN 0.744 nan 8.360 nan 0.000 0.466 4 S N -1.088 114.632 115.700 0.033 0.000 2.556 4 S HA 0.406 4.876 4.470 -0.000 0.000 0.216 4 S C 0.749 175.378 174.600 0.048 0.000 0.970 4 S CA -0.095 58.127 58.200 0.037 0.000 0.912 4 S CB 0.461 63.680 63.200 0.032 0.000 0.790 4 S HN 0.269 nan 8.310 nan 0.000 0.504 5 A N 1.442 124.292 122.820 0.049 0.000 2.407 5 A HA 0.652 4.972 4.320 -0.000 0.000 0.248 5 A C 0.047 177.684 177.584 0.089 0.000 1.082 5 A CA -0.209 51.864 52.037 0.061 0.000 0.785 5 A CB 0.279 19.311 19.000 0.053 0.000 1.020 5 A HN 0.319 nan 8.150 nan 0.000 0.489 6 K N 0.354 120.835 120.400 0.135 0.000 2.259 6 K HA 0.568 4.888 4.320 -0.000 0.000 0.249 6 K C -1.108 175.628 176.600 0.228 0.000 0.942 6 K CA -0.430 55.967 56.287 0.183 0.000 0.816 6 K CB 1.999 34.662 32.500 0.273 0.000 1.155 6 K HN 0.353 nan 8.250 nan 0.000 0.428 7 V N 3.445 123.440 119.914 0.134 0.000 2.385 7 V HA 0.289 4.409 4.120 -0.000 0.000 0.269 7 V C -0.916 175.219 176.094 0.068 0.000 1.043 7 V CA -0.565 61.785 62.300 0.082 0.000 0.906 7 V CB 0.212 32.032 31.823 -0.005 0.000 0.995 7 V HN 0.601 nan 8.190 nan 0.000 0.467 8 W N 5.334 126.551 121.300 -0.138 0.000 2.478 8 W HA 0.659 5.319 4.660 -0.000 0.000 0.318 8 W C -0.489 175.931 176.519 -0.165 0.000 1.062 8 W CA -0.746 56.519 57.345 -0.133 0.000 1.210 8 W CB 1.647 31.034 29.460 -0.122 0.000 1.325 8 W HN 0.360 nan 8.180 nan 0.000 0.496 9 L N 5.169 126.392 121.223 -0.001 0.000 2.316 9 L HA 0.674 5.014 4.340 -0.000 0.000 0.280 9 L C -1.226 175.639 176.870 -0.008 0.000 1.006 9 L CA -0.716 54.100 54.840 -0.041 0.000 0.836 9 L CB 1.068 43.071 42.059 -0.093 0.000 1.221 9 L HN 0.137 nan 8.230 nan 0.000 0.418 10 V N 3.848 123.770 119.914 0.013 0.000 2.350 10 V HA 0.438 4.558 4.120 -0.000 0.000 0.285 10 V C 0.397 176.482 176.094 -0.016 0.000 1.014 10 V CA -0.408 61.896 62.300 0.008 0.000 0.831 10 V CB 1.500 33.338 31.823 0.025 0.000 1.000 10 V HN 0.852 nan 8.190 nan 0.000 0.433 11 T N 0.979 115.518 114.554 -0.024 0.000 2.907 11 T HA 0.520 4.869 4.350 -0.000 0.000 0.298 11 T C 1.022 175.716 174.700 -0.010 0.000 1.017 11 T CA 0.441 62.532 62.100 -0.015 0.000 1.118 11 T CB 1.284 70.144 68.868 -0.013 0.000 0.948 11 T HN 1.942 nan 8.240 nan 0.000 0.531 12 G N 1.414 110.216 108.800 0.004 0.000 2.272 12 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.280 12 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.280 12 G C 0.696 175.603 174.900 0.011 0.000 1.067 12 G CA -0.064 45.046 45.100 0.017 0.000 0.902 12 G HN 1.540 nan 8.290 nan 0.000 0.500 13 A N -0.189 122.635 122.820 0.006 0.000 2.251 13 A HA 0.478 4.798 4.320 -0.000 0.000 0.209 13 A C 2.351 179.951 177.584 0.025 0.000 1.187 13 A CA 1.762 53.799 52.037 -0.000 0.000 0.823 13 A CB -0.235 18.761 19.000 -0.007 0.000 0.846 13 A HN 1.690 nan 8.150 nan 0.000 0.486 14 S N -0.465 115.259 115.700 0.040 0.000 2.496 14 S HA 0.157 4.627 4.470 -0.000 0.000 0.224 14 S C 0.794 175.443 174.600 0.080 0.000 0.996 14 S CA 0.605 58.838 58.200 0.056 0.000 0.927 14 S CB -0.407 62.822 63.200 0.048 0.000 0.774 14 S HN 1.006 nan 8.310 nan 0.000 0.524 15 S N -1.132 114.620 115.700 0.087 0.000 2.638 15 S HA 0.738 5.208 4.470 -0.000 0.000 0.274 15 S C 0.482 175.158 174.600 0.125 0.000 1.157 15 S CA -0.273 58.001 58.200 0.122 0.000 0.826 15 S CB 0.892 64.158 63.200 0.110 0.000 1.139 15 S HN 1.550 nan 8.310 nan 0.000 0.474 16 G N 1.446 110.349 108.800 0.171 0.000 2.574 16 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.282 16 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.282 16 G C 0.408 175.306 174.900 -0.003 0.000 1.257 16 G CA 0.584 45.763 45.100 0.131 0.000 0.956 16 G HN 1.378 nan 8.290 nan 0.000 0.560 17 F N 2.790 122.574 119.950 -0.276 0.000 2.126 17 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 17 F C 2.786 178.407 175.800 -0.298 0.000 1.096 17 F CA 2.665 60.374 58.000 -0.486 0.000 1.255 17 F CB -1.033 37.709 39.000 -0.431 0.000 0.997 17 F HN 0.644 nan 8.300 nan 0.000 0.479 18 G N -0.528 108.189 108.800 -0.139 0.000 2.450 18 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 18 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 18 G C 1.788 176.604 174.900 -0.140 0.000 1.130 18 G CA 0.899 45.887 45.100 -0.187 0.000 0.760 18 G HN 0.290 nan 8.290 nan 0.000 0.557 19 R N 1.116 121.575 120.500 -0.069 0.000 2.075 19 R HA 0.183 4.522 4.340 -0.000 0.000 0.232 19 R C 2.747 179.007 176.300 -0.066 0.000 1.126 19 R CA 1.689 57.796 56.100 0.012 0.000 0.963 19 R CB -0.911 29.497 30.300 0.181 0.000 0.858 19 R HN 0.207 nan 8.270 nan 0.000 0.435 20 A N 0.343 122.955 122.820 -0.347 0.000 1.933 20 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 20 A C 2.276 179.671 177.584 -0.316 0.000 1.175 20 A CA 1.599 53.282 52.037 -0.590 0.000 0.628 20 A CB -0.568 17.814 19.000 -1.031 0.000 0.814 20 A HN 0.362 nan 8.150 nan 0.000 0.444 21 I N -0.360 120.010 120.570 -0.332 0.000 2.202 21 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 21 I C 2.988 178.922 176.117 -0.305 0.000 1.091 21 I CA 0.984 62.086 61.300 -0.330 0.000 1.368 21 I CB -0.352 37.425 38.000 -0.373 0.000 1.058 21 I HN 0.346 nan 8.210 nan 0.000 0.410 22 A N 0.467 123.160 122.820 -0.211 0.000 1.883 22 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 22 A C 2.242 179.703 177.584 -0.205 0.000 1.186 22 A CA 1.840 53.772 52.037 -0.177 0.000 0.624 22 A CB -0.645 18.305 19.000 -0.084 0.000 0.822 22 A HN 0.441 nan 8.150 nan 0.000 0.444 23 E N -0.480 119.644 120.200 -0.126 0.000 2.077 23 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 23 E C 2.337 178.838 176.600 -0.164 0.000 0.989 23 E CA 0.899 57.250 56.400 -0.083 0.000 0.800 23 E CB -0.282 29.473 29.700 0.092 0.000 0.746 23 E HN 0.619 nan 8.360 nan 0.000 0.452 24 A N 1.497 124.197 122.820 -0.200 0.000 1.933 24 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 24 A C 2.373 179.737 177.584 -0.368 0.000 1.175 24 A CA 1.638 53.535 52.037 -0.234 0.000 0.628 24 A CB -0.526 18.340 19.000 -0.222 0.000 0.814 24 A HN 0.294 nan 8.150 nan 0.000 0.444 25 A N 0.076 122.569 122.820 -0.544 0.000 1.877 25 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 25 A C 2.361 179.659 177.584 -0.477 0.000 1.186 25 A CA 2.369 53.971 52.037 -0.726 0.000 0.620 25 A CB -1.344 17.023 19.000 -1.054 0.000 0.822 25 A HN 1.143 nan 8.150 nan 0.000 0.443 26 V N -2.121 117.532 119.914 -0.436 0.000 2.343 26 V HA -0.111 4.009 4.120 -0.000 0.000 0.247 26 V C 2.566 178.392 176.094 -0.447 0.000 1.051 26 V CA 1.943 63.928 62.300 -0.525 0.000 1.036 26 V CB -1.663 29.637 31.823 -0.870 0.000 0.654 26 V HN 0.533 nan 8.190 nan 0.000 0.451 27 A N 0.750 123.379 122.820 -0.318 0.000 1.972 27 A HA 0.144 4.464 4.320 -0.000 0.000 0.219 27 A C 2.286 179.797 177.584 -0.122 0.000 1.169 27 A CA 1.999 53.945 52.037 -0.153 0.000 0.635 27 A CB -0.888 18.063 19.000 -0.082 0.000 0.810 27 A HN 1.088 nan 8.150 nan 0.000 0.446 28 A N -1.940 120.778 122.820 -0.169 0.000 2.251 28 A HA 0.426 4.746 4.320 -0.000 0.000 0.209 28 A C 1.714 179.239 177.584 -0.099 0.000 1.187 28 A CA 1.116 53.078 52.037 -0.125 0.000 0.823 28 A CB -0.898 18.009 19.000 -0.155 0.000 0.846 28 A HN 1.850 nan 8.150 nan 0.000 0.486 29 G N -0.586 108.145 108.800 -0.115 0.000 2.157 29 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 29 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 29 G C -0.167 174.692 174.900 -0.069 0.000 0.979 29 G CA 0.192 45.250 45.100 -0.070 0.000 0.650 29 G HN 0.477 nan 8.290 nan 0.000 0.529 30 D N 0.432 120.757 120.400 -0.125 0.000 2.377 30 D HA 0.527 5.167 4.640 -0.000 0.000 0.245 30 D C 0.493 176.742 176.300 -0.086 0.000 1.196 30 D CA 0.553 54.500 54.000 -0.090 0.000 0.962 30 D CB 0.809 41.490 40.800 -0.198 0.000 1.127 30 D HN 0.045 nan 8.370 nan 0.000 0.471 31 T N 0.467 115.021 114.554 0.001 0.000 2.794 31 T HA 0.456 4.805 4.350 -0.000 0.000 0.280 31 T C -0.320 174.376 174.700 -0.006 0.000 0.987 31 T CA -0.578 61.533 62.100 0.018 0.000 0.993 31 T CB 1.114 70.044 68.868 0.103 0.000 0.939 31 T HN -0.024 nan 8.240 nan 0.000 0.449 32 V N 4.770 124.657 119.914 -0.046 0.000 2.487 32 V HA 0.523 4.643 4.120 -0.000 0.000 0.298 32 V C -0.608 175.438 176.094 -0.081 0.000 1.028 32 V CA -0.893 61.374 62.300 -0.055 0.000 0.860 32 V CB 1.590 33.359 31.823 -0.090 0.000 0.991 32 V HN 0.747 nan 8.190 nan 0.000 0.427 33 I N 4.001 124.497 120.570 -0.123 0.000 2.354 33 I HA 0.639 4.808 4.170 -0.000 0.000 0.286 33 I C 0.797 176.884 176.117 -0.049 0.000 1.007 33 I CA 0.225 61.457 61.300 -0.114 0.000 1.167 33 I CB 1.577 39.446 38.000 -0.218 0.000 1.320 33 I HN 0.692 nan 8.210 nan 0.000 0.458 34 G N 3.501 112.289 108.800 -0.019 0.000 2.379 34 G HA2 0.633 4.593 3.960 -0.000 0.000 0.327 34 G HA3 0.633 4.593 3.960 -0.000 0.000 0.327 34 G C -0.346 174.555 174.900 0.001 0.000 1.145 34 G CA -0.424 44.672 45.100 -0.007 0.000 0.905 34 G HN 0.521 nan 8.290 nan 0.000 0.466 35 T N -1.205 113.350 114.554 0.000 0.000 2.918 35 T HA 0.854 5.203 4.350 -0.000 0.000 0.286 35 T C -0.090 174.618 174.700 0.012 0.000 1.026 35 T CA -0.149 61.954 62.100 0.006 0.000 1.031 35 T CB 2.069 70.938 68.868 0.001 0.000 1.046 35 T HN 1.643 nan 8.240 nan 0.000 0.479 36 A N 0.928 123.758 122.820 0.016 0.000 2.599 36 A HA 0.850 5.170 4.320 -0.000 0.000 0.290 36 A C 1.180 178.775 177.584 0.018 0.000 1.101 36 A CA -0.277 51.772 52.037 0.020 0.000 0.674 36 A CB 0.086 19.102 19.000 0.026 0.000 1.277 36 A HN 1.282 nan 8.150 nan 0.000 0.419 37 R N 0.202 120.714 120.500 0.019 0.000 2.066 37 R HA 0.101 4.441 4.340 -0.000 0.000 0.232 37 R C 1.018 177.328 176.300 0.017 0.000 1.131 37 R CA 1.859 57.969 56.100 0.016 0.000 0.955 37 R CB -0.482 29.827 30.300 0.015 0.000 0.851 37 R HN 0.666 nan 8.270 nan 0.000 0.432 38 R N 1.451 121.963 120.500 0.021 0.000 2.239 38 R HA 0.160 4.500 4.340 -0.000 0.000 0.332 38 R C 1.058 177.372 176.300 0.024 0.000 0.988 38 R CA 0.449 56.562 56.100 0.021 0.000 0.859 38 R CB 1.362 31.675 30.300 0.022 0.000 1.148 38 R HN 0.644 nan 8.270 nan 0.000 0.482 39 T N -0.702 113.866 114.554 0.023 0.000 2.759 39 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 39 T C 1.422 176.138 174.700 0.027 0.000 1.042 39 T CA 1.207 63.322 62.100 0.026 0.000 1.140 39 T CB 0.018 68.902 68.868 0.026 0.000 0.864 39 T HN 0.551 nan 8.240 nan 0.000 0.455 40 E N 2.596 122.811 120.200 0.025 0.000 2.273 40 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 40 E C 2.302 178.918 176.600 0.026 0.000 1.002 40 E CA 1.248 57.663 56.400 0.024 0.000 0.828 40 E CB -0.944 28.768 29.700 0.020 0.000 0.747 40 E HN 0.741 nan 8.360 nan 0.000 0.491 41 A N 1.390 124.227 122.820 0.029 0.000 2.019 41 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 41 A C 2.210 179.817 177.584 0.037 0.000 1.164 41 A CA 0.870 52.927 52.037 0.033 0.000 0.644 41 A CB -0.459 18.563 19.000 0.037 0.000 0.805 41 A HN 0.246 nan 8.150 nan 0.000 0.449 42 L N -0.476 120.770 121.223 0.038 0.000 2.653 42 L HA 0.070 4.410 4.340 -0.000 0.000 0.231 42 L C 0.917 177.813 176.870 0.043 0.000 1.153 42 L CA -0.235 54.631 54.840 0.043 0.000 0.933 42 L CB -0.005 42.079 42.059 0.042 0.000 1.175 42 L HN 0.181 nan 8.230 nan 0.000 0.473 43 D N 0.964 121.385 120.400 0.036 0.000 2.104 43 D HA -0.233 4.407 4.640 -0.000 0.000 0.194 43 D C 1.781 178.100 176.300 0.033 0.000 0.994 43 D CA 1.778 55.797 54.000 0.032 0.000 0.830 43 D CB -0.002 40.812 40.800 0.024 0.000 0.959 43 D HN 0.456 nan 8.370 nan 0.000 0.452 44 D N 0.325 120.743 120.400 0.030 0.000 2.218 44 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 44 D C 2.159 178.485 176.300 0.042 0.000 0.976 44 D CA 0.437 54.452 54.000 0.025 0.000 0.853 44 D CB -0.442 40.368 40.800 0.017 0.000 0.939 44 D HN 0.240 nan 8.370 nan 0.000 0.481 45 L N 0.547 121.813 121.223 0.070 0.000 2.162 45 L HA 0.018 4.358 4.340 -0.000 0.000 0.205 45 L C 2.283 179.244 176.870 0.151 0.000 1.086 45 L CA 0.863 55.779 54.840 0.126 0.000 0.778 45 L CB -0.306 41.823 42.059 0.116 0.000 0.928 45 L HN -0.139 nan 8.230 nan 0.000 0.446 46 V N 0.315 120.288 119.914 0.099 0.000 2.427 46 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 46 V C 2.786 178.924 176.094 0.073 0.000 1.051 46 V CA 1.518 63.876 62.300 0.096 0.000 1.048 46 V CB -1.158 30.707 31.823 0.070 0.000 0.666 46 V HN 0.579 nan 8.190 nan 0.000 0.456 47 A N -0.183 122.660 122.820 0.039 0.000 1.969 47 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 47 A C 2.312 179.870 177.584 -0.042 0.000 1.169 47 A CA 1.711 53.750 52.037 0.003 0.000 0.635 47 A CB -0.514 18.483 19.000 -0.004 0.000 0.810 47 A HN 0.554 nan 8.150 nan 0.000 0.445 48 A N -2.379 120.400 122.820 -0.068 0.000 2.119 48 A HA 0.249 4.569 4.320 -0.000 0.000 0.216 48 A C 0.404 177.674 177.584 -0.524 0.000 1.152 48 A CA 0.641 52.514 52.037 -0.273 0.000 0.708 48 A CB -0.212 18.624 19.000 -0.274 0.000 0.805 48 A HN 0.491 nan 8.150 nan 0.000 0.460 49 Y N -0.916 119.389 120.300 0.008 0.000 2.513 49 Y HA 0.264 4.814 4.550 -0.000 0.000 0.341 49 Y C -1.950 173.962 175.900 0.019 0.000 1.075 49 Y CA -2.143 55.963 58.100 0.011 0.000 1.190 49 Y CB 0.947 39.412 38.460 0.007 0.000 1.111 49 Y HN 0.132 nan 8.280 nan 0.000 0.644 50 P HA -0.158 nan 4.420 nan 0.000 0.215 50 P C 0.604 177.960 177.300 0.092 0.000 1.153 50 P CA 1.691 64.838 63.100 0.079 0.000 0.853 50 P CB 0.648 32.372 31.700 0.039 0.000 0.788 51 D N -1.614 118.846 120.400 0.100 0.000 2.350 51 D HA 0.070 4.710 4.640 -0.000 0.000 0.213 51 D C 1.580 177.949 176.300 0.115 0.000 1.031 51 D CA 0.373 54.427 54.000 0.089 0.000 0.861 51 D CB 0.030 40.869 40.800 0.065 0.000 0.926 51 D HN 0.143 nan 8.370 nan 0.000 0.520 52 R N -0.444 120.136 120.500 0.135 0.000 2.535 52 R HA 0.510 4.850 4.340 -0.000 0.000 0.323 52 R C -0.282 176.061 176.300 0.071 0.000 0.979 52 R CA -0.093 56.068 56.100 0.100 0.000 1.120 52 R CB 1.639 31.968 30.300 0.048 0.000 1.306 52 R HN -0.086 nan 8.270 nan 0.000 0.540 53 A N 1.346 124.232 122.820 0.111 0.000 2.408 53 A HA 0.446 4.766 4.320 -0.000 0.000 0.295 53 A C -1.313 176.334 177.584 0.105 0.000 1.040 53 A CA -0.535 51.551 52.037 0.082 0.000 0.707 53 A CB 1.637 20.690 19.000 0.089 0.000 1.235 53 A HN 0.121 nan 8.150 nan 0.000 0.418 54 E N 1.742 121.996 120.200 0.090 0.000 2.293 54 E HA 0.685 5.035 4.350 -0.000 0.000 0.270 54 E C -0.737 175.899 176.600 0.060 0.000 0.879 54 E CA -0.780 55.680 56.400 0.099 0.000 0.756 54 E CB 2.021 31.824 29.700 0.172 0.000 1.208 54 E HN 0.928 nan 8.360 nan 0.000 0.428 55 A N 5.338 128.193 122.820 0.057 0.000 2.276 55 A HA 0.594 4.914 4.320 -0.000 0.000 0.316 55 A C -0.628 176.981 177.584 0.042 0.000 1.229 55 A CA -0.507 51.555 52.037 0.042 0.000 0.851 55 A CB 0.290 19.314 19.000 0.040 0.000 1.165 55 A HN 0.588 nan 8.150 nan 0.000 0.513 56 I N 1.585 122.174 120.570 0.032 0.000 2.465 56 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 56 I C 0.468 176.599 176.117 0.022 0.000 1.014 56 I CA -0.551 60.767 61.300 0.030 0.000 1.093 56 I CB 2.196 40.215 38.000 0.032 0.000 1.267 56 I HN 0.585 nan 8.210 nan 0.000 0.431 57 S N 6.027 121.740 115.700 0.021 0.000 2.510 57 S HA 0.487 4.957 4.470 -0.000 0.000 0.279 57 S C -0.729 173.879 174.600 0.013 0.000 1.284 57 S CA -0.090 58.120 58.200 0.017 0.000 1.059 57 S CB 0.017 63.227 63.200 0.016 0.000 0.901 57 S HN 0.389 nan 8.310 nan 0.000 0.491 58 L N 5.156 126.385 121.223 0.011 0.000 2.614 58 L HA 0.477 4.817 4.340 -0.000 0.000 0.264 58 L C -1.634 175.240 176.870 0.007 0.000 0.940 58 L CA -0.341 54.504 54.840 0.008 0.000 0.903 58 L CB 2.183 44.246 42.059 0.006 0.000 1.306 58 L HN 0.549 nan 8.230 nan 0.000 0.410 59 D N 3.622 124.025 120.400 0.005 0.000 2.373 59 D HA 0.250 4.890 4.640 -0.000 0.000 0.227 59 D C 0.875 177.177 176.300 0.004 0.000 1.091 59 D CA -0.121 53.881 54.000 0.003 0.000 0.840 59 D CB 1.910 42.709 40.800 -0.001 0.000 1.060 59 D HN 0.398 nan 8.370 nan 0.000 0.502 60 V N 3.463 123.380 119.914 0.005 0.000 2.720 60 V HA -0.171 3.949 4.120 -0.000 0.000 0.256 60 V C 2.357 178.461 176.094 0.017 0.000 1.082 60 V CA 1.519 63.825 62.300 0.011 0.000 1.101 60 V CB -0.448 31.382 31.823 0.012 0.000 0.693 60 V HN 0.621 nan 8.190 nan 0.000 0.479 61 T N -0.873 113.686 114.554 0.009 0.000 2.929 61 T HA -0.139 4.211 4.350 -0.000 0.000 0.271 61 T C 0.899 175.604 174.700 0.009 0.000 1.085 61 T CA 1.191 63.298 62.100 0.011 0.000 1.125 61 T CB -0.269 68.595 68.868 -0.007 0.000 0.874 61 T HN 0.452 nan 8.240 nan 0.000 0.494 62 D N 0.267 120.669 120.400 0.004 0.000 2.467 62 D HA 0.361 5.001 4.640 -0.000 0.000 0.220 62 D C 1.222 177.523 176.300 0.001 0.000 1.103 62 D CA -0.314 53.685 54.000 -0.002 0.000 0.886 62 D CB 0.780 41.578 40.800 -0.004 0.000 1.025 62 D HN 0.162 nan 8.370 nan 0.000 0.514 63 G N 3.089 111.888 108.800 -0.002 0.000 2.422 63 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 63 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 63 G C 1.355 176.252 174.900 -0.005 0.000 1.140 63 G CA 0.344 45.443 45.100 -0.001 0.000 0.775 63 G HN 0.402 nan 8.290 nan 0.000 0.545 64 E N 0.173 120.368 120.200 -0.010 0.000 2.051 64 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 64 E C 2.493 179.090 176.600 -0.005 0.000 0.991 64 E CA 0.847 57.242 56.400 -0.009 0.000 0.799 64 E CB -0.185 29.508 29.700 -0.011 0.000 0.748 64 E HN 0.297 nan 8.360 nan 0.000 0.449 65 R N 0.413 120.911 120.500 -0.003 0.000 2.120 65 R HA -0.015 4.325 4.340 -0.000 0.000 0.234 65 R C 2.073 178.374 176.300 0.001 0.000 1.123 65 R CA 1.045 57.145 56.100 0.000 0.000 0.975 65 R CB -0.555 29.745 30.300 0.001 0.000 0.866 65 R HN 0.228 nan 8.270 nan 0.000 0.446 66 I N 0.658 121.228 120.570 0.001 0.000 2.118 66 I HA -0.336 3.833 4.170 -0.000 0.000 0.241 66 I C 1.510 177.627 176.117 -0.001 0.000 1.070 66 I CA 1.844 63.145 61.300 0.001 0.000 1.327 66 I CB -0.444 37.558 38.000 0.004 0.000 1.034 66 I HN 0.227 nan 8.210 nan 0.000 0.405 67 D N 0.451 120.850 120.400 -0.002 0.000 2.123 67 D HA -0.146 4.493 4.640 -0.000 0.000 0.196 67 D C 2.331 178.631 176.300 -0.001 0.000 0.992 67 D CA 1.111 55.109 54.000 -0.004 0.000 0.833 67 D CB -0.467 40.330 40.800 -0.006 0.000 0.954 67 D HN 0.155 nan 8.370 nan 0.000 0.455 68 V N 0.661 120.576 119.914 0.001 0.000 2.295 68 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 68 V C 2.648 178.748 176.094 0.010 0.000 1.049 68 V CA 1.077 63.380 62.300 0.005 0.000 1.024 68 V CB -0.340 31.485 31.823 0.004 0.000 0.648 68 V HN 0.059 nan 8.190 nan 0.000 0.447 69 V N 0.029 119.948 119.914 0.009 0.000 2.358 69 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 69 V C 2.652 178.754 176.094 0.013 0.000 1.047 69 V CA 1.945 64.253 62.300 0.013 0.000 1.035 69 V CB -0.975 30.853 31.823 0.009 0.000 0.658 69 V HN 0.566 nan 8.190 nan 0.000 0.452 70 A N -0.022 122.800 122.820 0.003 0.000 1.902 70 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 70 A C 2.418 180.006 177.584 0.008 0.000 1.181 70 A CA 2.083 54.119 52.037 -0.002 0.000 0.623 70 A CB -0.793 18.200 19.000 -0.011 0.000 0.818 70 A HN 0.569 nan 8.150 nan 0.000 0.443 71 A N -0.161 122.665 122.820 0.009 0.000 1.933 71 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 71 A C 1.841 179.441 177.584 0.027 0.000 1.175 71 A CA 2.168 54.213 52.037 0.013 0.000 0.628 71 A CB -0.625 18.379 19.000 0.007 0.000 0.814 71 A HN 0.559 nan 8.150 nan 0.000 0.444 72 D N -0.376 120.045 120.400 0.034 0.000 2.097 72 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 72 D C 1.825 178.182 176.300 0.095 0.000 0.984 72 D CA 1.648 55.679 54.000 0.052 0.000 0.826 72 D CB -0.168 40.662 40.800 0.050 0.000 0.973 72 D HN 0.136 nan 8.370 nan 0.000 0.460 73 V N 0.587 120.563 119.914 0.103 0.000 2.343 73 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 73 V C 2.709 178.914 176.094 0.185 0.000 1.051 73 V CA 1.302 63.704 62.300 0.171 0.000 1.036 73 V CB -0.519 31.325 31.823 0.035 0.000 0.654 73 V HN 0.311 nan 8.190 nan 0.000 0.451 74 L N -0.180 121.097 121.223 0.090 0.000 2.056 74 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 74 L C 2.761 179.671 176.870 0.067 0.000 1.078 74 L CA 1.409 56.291 54.840 0.069 0.000 0.749 74 L CB -0.812 41.263 42.059 0.027 0.000 0.901 74 L HN 0.363 nan 8.230 nan 0.000 0.433 75 A N 0.321 123.173 122.820 0.053 0.000 1.865 75 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 75 A C 2.390 179.988 177.584 0.024 0.000 1.191 75 A CA 1.825 53.881 52.037 0.031 0.000 0.623 75 A CB -0.502 18.511 19.000 0.020 0.000 0.826 75 A HN 0.326 nan 8.150 nan 0.000 0.444 76 R N -2.757 117.764 120.500 0.036 0.000 2.127 76 R HA 0.019 4.358 4.340 -0.000 0.000 0.217 76 R C 1.564 177.761 176.300 -0.171 0.000 1.074 76 R CA 1.301 57.359 56.100 -0.069 0.000 0.991 76 R CB -0.169 30.071 30.300 -0.099 0.000 0.895 76 R HN 0.698 nan 8.270 nan 0.000 0.450 77 Y N -1.406 118.897 120.300 0.005 0.000 2.481 77 Y HA 0.218 4.768 4.550 -0.000 0.000 0.258 77 Y C 1.753 177.655 175.900 0.004 0.000 1.103 77 Y CA 0.493 58.597 58.100 0.007 0.000 1.287 77 Y CB 1.035 39.502 38.460 0.011 0.000 1.108 77 Y HN 0.244 nan 8.280 nan 0.000 0.529 78 G N 1.116 109.990 108.800 0.124 0.000 2.304 78 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.252 78 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.252 78 G C 0.416 175.353 174.900 0.061 0.000 1.014 78 G CA 0.489 45.630 45.100 0.069 0.000 0.619 78 G HN 0.464 nan 8.290 nan 0.000 0.525 79 R N -1.920 118.630 120.500 0.084 0.000 2.728 79 R HA 0.686 5.026 4.340 -0.000 0.000 0.274 79 R C -1.888 174.419 176.300 0.011 0.000 1.030 79 R CA -0.751 55.369 56.100 0.035 0.000 0.876 79 R CB 1.290 31.604 30.300 0.022 0.000 1.259 79 R HN 0.466 nan 8.270 nan 0.000 0.468 80 V N 1.760 121.652 119.914 -0.037 0.000 2.483 80 V HA 0.209 4.329 4.120 -0.000 0.000 0.297 80 V C -0.235 175.793 176.094 -0.110 0.000 1.027 80 V CA -0.572 61.677 62.300 -0.085 0.000 0.855 80 V CB 1.694 33.454 31.823 -0.105 0.000 0.995 80 V HN 0.857 nan 8.190 nan 0.000 0.424 81 D N 2.537 122.857 120.400 -0.134 0.000 2.162 81 D HA 0.051 4.691 4.640 -0.000 0.000 0.205 81 D C 0.346 176.462 176.300 -0.307 0.000 0.964 81 D CA 1.342 55.242 54.000 -0.168 0.000 0.847 81 D CB 0.875 41.606 40.800 -0.115 0.000 0.988 81 D HN 0.346 nan 8.370 nan 0.000 0.480 82 V N 1.950 121.564 119.914 -0.499 0.000 2.483 82 V HA 0.277 4.397 4.120 -0.000 0.000 0.297 82 V C -0.606 175.164 176.094 -0.540 0.000 1.027 82 V CA -0.939 60.916 62.300 -0.743 0.000 0.855 82 V CB 2.390 33.200 31.823 -1.689 0.000 0.995 82 V HN -0.035 nan 8.190 nan 0.000 0.424 83 L N 6.692 127.693 121.223 -0.371 0.000 2.282 83 L HA 0.757 5.097 4.340 -0.000 0.000 0.288 83 L C -0.585 176.155 176.870 -0.217 0.000 1.033 83 L CA 0.079 54.778 54.840 -0.234 0.000 0.807 83 L CB 1.728 43.691 42.059 -0.160 0.000 1.209 83 L HN 0.444 nan 8.230 nan 0.000 0.423 84 V N 4.771 124.600 119.914 -0.141 0.000 2.334 84 V HA 0.357 4.477 4.120 -0.000 0.000 0.281 84 V C -0.095 175.951 176.094 -0.079 0.000 1.016 84 V CA -0.546 61.692 62.300 -0.102 0.000 0.832 84 V CB 1.033 32.831 31.823 -0.041 0.000 0.999 84 V HN 0.792 nan 8.190 nan 0.000 0.439 85 N N 3.677 122.330 118.700 -0.079 0.000 2.663 85 N HA 0.127 4.866 4.740 -0.000 0.000 0.250 85 N C 0.920 176.395 175.510 -0.058 0.000 1.129 85 N CA -0.177 52.837 53.050 -0.061 0.000 0.995 85 N CB 0.153 38.604 38.487 -0.061 0.000 1.324 85 N HN 0.736 nan 8.380 nan 0.000 0.512 86 N N 1.532 120.203 118.700 -0.049 0.000 2.348 86 N HA 0.119 4.859 4.740 -0.000 0.000 0.183 86 N C 0.070 175.583 175.510 0.006 0.000 1.094 86 N CA -0.206 52.819 53.050 -0.041 0.000 0.885 86 N CB 0.398 38.834 38.487 -0.084 0.000 1.065 86 N HN 0.394 nan 8.380 nan 0.000 0.472 87 A N -0.143 122.687 122.820 0.016 0.000 2.540 87 A HA 0.523 4.843 4.320 -0.000 0.000 0.239 87 A C 0.684 178.329 177.584 0.102 0.000 1.061 87 A CA 0.767 52.832 52.037 0.047 0.000 0.758 87 A CB -0.491 18.528 19.000 0.031 0.000 0.991 87 A HN 0.484 nan 8.150 nan 0.000 0.502 88 G N 0.667 109.548 108.800 0.134 0.000 2.356 88 G HA2 0.531 4.491 3.960 -0.000 0.000 0.294 88 G HA3 0.531 4.491 3.960 -0.000 0.000 0.294 88 G C -1.176 173.858 174.900 0.223 0.000 1.423 88 G CA -0.622 44.641 45.100 0.272 0.000 0.806 88 G HN 0.994 nan 8.290 nan 0.000 0.527 89 R N -0.392 120.286 120.500 0.297 0.000 2.621 89 R HA 0.643 4.983 4.340 -0.000 0.000 0.284 89 R C -0.704 175.748 176.300 0.252 0.000 0.998 89 R CA -0.510 55.689 56.100 0.164 0.000 0.895 89 R CB 1.782 32.095 30.300 0.023 0.000 1.195 89 R HN 0.560 nan 8.270 nan 0.000 0.450 90 T N 3.410 118.041 114.554 0.129 0.000 2.870 90 T HA 0.129 4.479 4.350 -0.000 0.000 0.300 90 T C -0.511 174.120 174.700 -0.116 0.000 0.989 90 T CA 0.082 62.181 62.100 -0.001 0.000 1.139 90 T CB 0.936 69.772 68.868 -0.053 0.000 0.920 90 T HN 0.525 nan 8.240 nan 0.000 0.537 91 Q N 2.309 122.054 119.800 -0.091 0.000 2.289 91 Q HA 0.620 4.960 4.340 -0.000 0.000 0.270 91 Q C -2.012 173.958 176.000 -0.051 0.000 1.038 91 Q CA -0.659 55.075 55.803 -0.115 0.000 0.812 91 Q CB 1.570 30.314 28.738 0.010 0.000 1.300 91 Q HN 0.485 nan 8.270 nan 0.000 0.427 92 V N 2.279 122.130 119.914 -0.104 0.000 2.789 92 V HA 1.005 5.125 4.120 -0.000 0.000 0.311 92 V C -0.095 176.044 176.094 0.075 0.000 1.073 92 V CA 0.079 62.439 62.300 0.101 0.000 0.921 92 V CB 1.963 33.942 31.823 0.260 0.000 1.009 92 V HN 0.949 nan 8.190 nan 0.000 0.426 93 G N 2.208 111.068 108.800 0.099 0.000 2.376 93 G HA2 0.630 4.590 3.960 -0.000 0.000 0.302 93 G HA3 0.630 4.590 3.960 -0.000 0.000 0.302 93 G C -0.768 174.137 174.900 0.010 0.000 1.586 93 G CA -0.124 45.004 45.100 0.046 0.000 0.907 93 G HN 1.178 nan 8.290 nan 0.000 0.655 94 A N 0.601 123.367 122.820 -0.091 0.000 2.498 94 A HA 0.486 4.806 4.320 -0.000 0.000 0.239 94 A C 1.191 178.706 177.584 -0.114 0.000 1.068 94 A CA 0.693 52.584 52.037 -0.244 0.000 0.766 94 A CB 0.025 18.555 19.000 -0.784 0.000 1.003 94 A HN 1.689 nan 8.150 nan 0.000 0.497 95 F N 0.984 120.827 119.950 -0.179 0.000 2.063 95 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 95 F C 2.072 177.824 175.800 -0.080 0.000 1.109 95 F CA 2.655 60.604 58.000 -0.085 0.000 1.212 95 F CB 0.026 39.000 39.000 -0.043 0.000 0.973 95 F HN 0.840 nan 8.300 nan 0.000 0.480 96 E N -0.163 120.067 120.200 0.049 0.000 2.204 96 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 96 E C 2.177 178.743 176.600 -0.057 0.000 0.990 96 E CA 1.216 57.635 56.400 0.031 0.000 0.821 96 E CB -0.124 29.676 29.700 0.167 0.000 0.750 96 E HN 0.684 nan 8.360 nan 0.000 0.477 97 E N 0.147 120.286 120.200 -0.102 0.000 2.216 97 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 97 E C 1.015 177.587 176.600 -0.047 0.000 0.988 97 E CA 0.862 57.233 56.400 -0.049 0.000 0.834 97 E CB -0.542 29.135 29.700 -0.038 0.000 0.772 97 E HN 0.101 nan 8.360 nan 0.000 0.479 98 T N 2.720 117.213 114.554 -0.102 0.000 2.799 98 T HA 0.333 4.683 4.350 -0.000 0.000 0.296 98 T C 0.580 175.209 174.700 -0.118 0.000 0.947 98 T CA 0.382 62.425 62.100 -0.095 0.000 1.141 98 T CB 0.767 69.553 68.868 -0.138 0.000 0.891 98 T HN 0.557 nan 8.240 nan 0.000 0.533 99 T N 0.367 114.881 114.554 -0.067 0.000 2.868 99 T HA 0.198 4.548 4.350 -0.000 0.000 0.292 99 T C 1.335 175.989 174.700 -0.077 0.000 1.028 99 T CA -0.827 61.233 62.100 -0.067 0.000 1.059 99 T CB 1.035 69.876 68.868 -0.045 0.000 0.991 99 T HN 0.699 nan 8.240 nan 0.000 0.531 100 E N 0.558 120.715 120.200 -0.071 0.000 2.153 100 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 100 E C 2.163 178.740 176.600 -0.038 0.000 0.988 100 E CA 0.869 57.233 56.400 -0.059 0.000 0.811 100 E CB -0.040 29.628 29.700 -0.053 0.000 0.746 100 E HN 0.646 nan 8.360 nan 0.000 0.466 101 R N 1.065 121.539 120.500 -0.042 0.000 2.062 101 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 101 R C 1.901 178.175 176.300 -0.043 0.000 1.136 101 R CA 2.227 58.302 56.100 -0.041 0.000 0.948 101 R CB -0.328 29.941 30.300 -0.051 0.000 0.845 101 R HN 0.274 nan 8.270 nan 0.000 0.430 102 E N -0.157 120.008 120.200 -0.059 0.000 2.118 102 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 102 E C 1.855 178.433 176.600 -0.036 0.000 0.992 102 E CA 1.358 57.715 56.400 -0.071 0.000 0.804 102 E CB -0.234 29.423 29.700 -0.073 0.000 0.741 102 E HN 0.181 nan 8.360 nan 0.000 0.458 103 L N 1.102 122.323 121.223 -0.004 0.000 2.027 103 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 103 L C 2.163 179.152 176.870 0.199 0.000 1.074 103 L CA 1.714 56.602 54.840 0.081 0.000 0.745 103 L CB -0.126 41.976 42.059 0.071 0.000 0.898 103 L HN -0.089 nan 8.230 nan 0.000 0.433 104 R N -0.585 119.988 120.500 0.123 0.000 2.096 104 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 104 R C 1.930 178.318 176.300 0.147 0.000 1.127 104 R CA 1.422 57.615 56.100 0.156 0.000 0.968 104 R CB -0.445 29.889 30.300 0.057 0.000 0.861 104 R HN 0.408 nan 8.270 nan 0.000 0.440 105 D N 0.627 121.053 120.400 0.043 0.000 2.104 105 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 105 D C 1.767 178.028 176.300 -0.065 0.000 0.994 105 D CA 0.992 54.983 54.000 -0.014 0.000 0.830 105 D CB -0.113 40.648 40.800 -0.065 0.000 0.959 105 D HN 0.035 nan 8.370 nan 0.000 0.452 106 L N -0.417 120.738 121.223 -0.113 0.000 2.056 106 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 106 L C 2.033 178.687 176.870 -0.361 0.000 1.078 106 L CA 1.162 55.806 54.840 -0.327 0.000 0.749 106 L CB -0.500 41.352 42.059 -0.346 0.000 0.901 106 L HN -0.062 nan 8.230 nan 0.000 0.433 107 F N -0.050 119.820 119.950 -0.133 0.000 2.161 107 F HA -0.234 4.293 4.527 -0.000 0.000 0.300 107 F C 2.514 178.290 175.800 -0.039 0.000 1.089 107 F CA 1.419 59.341 58.000 -0.130 0.000 1.282 107 F CB -0.398 38.572 39.000 -0.049 0.000 1.010 107 F HN 0.133 nan 8.300 nan 0.000 0.485 108 E N 0.206 120.566 120.200 0.267 0.000 2.051 108 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 108 E C 2.539 179.187 176.600 0.080 0.000 0.991 108 E CA 0.980 57.533 56.400 0.255 0.000 0.799 108 E CB -0.748 29.035 29.700 0.139 0.000 0.748 108 E HN 0.404 nan 8.360 nan 0.000 0.449 109 L N -0.113 121.075 121.223 -0.060 0.000 2.005 109 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 109 L C 2.345 179.196 176.870 -0.031 0.000 1.072 109 L CA 1.441 56.222 54.840 -0.099 0.000 0.744 109 L CB -0.310 41.590 42.059 -0.265 0.000 0.895 109 L HN 0.267 nan 8.230 nan 0.000 0.433 110 H N -2.530 116.430 119.070 -0.183 0.000 2.544 110 H HA 0.022 4.577 4.556 -0.000 0.000 0.269 110 H C 1.516 176.690 175.328 -0.257 0.000 0.970 110 H CA 0.344 56.236 56.048 -0.260 0.000 1.219 110 H CB 0.878 30.389 29.762 -0.419 0.000 1.421 110 H HN 0.138 nan 8.280 nan 0.000 0.555 111 V N -1.136 118.694 119.914 -0.140 0.000 3.449 111 V HA -0.065 4.055 4.120 -0.000 0.000 0.208 111 V C 1.274 177.245 176.094 -0.206 0.000 1.269 111 V CA 0.212 62.359 62.300 -0.255 0.000 1.301 111 V CB -0.457 31.114 31.823 -0.419 0.000 1.306 111 V HN 0.116 nan 8.190 nan 0.000 0.531 112 F N 2.358 122.341 119.950 0.055 0.000 2.146 112 F HA 0.072 4.599 4.527 -0.000 0.000 0.298 112 F C 2.416 178.220 175.800 0.005 0.000 1.096 112 F CA 1.563 59.579 58.000 0.027 0.000 1.275 112 F CB -1.441 37.575 39.000 0.026 0.000 1.008 112 F HN 0.228 nan 8.300 nan 0.000 0.480 113 G N 0.891 109.789 108.800 0.163 0.000 2.545 113 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 113 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 113 G C -0.612 174.313 174.900 0.041 0.000 1.218 113 G CA 0.934 46.082 45.100 0.080 0.000 0.787 113 G HN 0.225 nan 8.290 nan 0.000 0.571 114 P HA -0.029 nan 4.420 nan 0.000 0.216 114 P C 2.173 179.468 177.300 -0.008 0.000 1.150 114 P CA 1.948 65.041 63.100 -0.012 0.000 0.837 114 P CB -0.161 31.517 31.700 -0.037 0.000 0.786 115 A N -0.227 122.599 122.820 0.009 0.000 1.877 115 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 115 A C 2.419 180.019 177.584 0.028 0.000 1.186 115 A CA 1.736 53.786 52.037 0.021 0.000 0.620 115 A CB -1.188 17.845 19.000 0.055 0.000 0.822 115 A HN 0.023 nan 8.150 nan 0.000 0.443 116 R N -0.733 119.795 120.500 0.047 0.000 2.066 116 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 116 R C 2.178 178.482 176.300 0.006 0.000 1.131 116 R CA 1.322 57.440 56.100 0.030 0.000 0.955 116 R CB -0.357 29.966 30.300 0.038 0.000 0.851 116 R HN 0.552 nan 8.270 nan 0.000 0.432 117 L N 0.308 121.531 121.223 0.001 0.000 1.994 117 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 117 L C 2.020 178.873 176.870 -0.029 0.000 1.071 117 L CA 2.001 56.832 54.840 -0.015 0.000 0.745 117 L CB -0.557 41.491 42.059 -0.019 0.000 0.892 117 L HN 0.368 nan 8.230 nan 0.000 0.431 118 T N -0.573 113.962 114.554 -0.031 0.000 2.624 118 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 118 T C 1.896 176.573 174.700 -0.038 0.000 1.041 118 T CA 1.632 63.707 62.100 -0.041 0.000 1.159 118 T CB -0.320 68.525 68.868 -0.039 0.000 0.863 118 T HN 0.336 nan 8.240 nan 0.000 0.434 119 R N 0.812 121.297 120.500 -0.025 0.000 2.105 119 R HA -0.010 4.330 4.340 -0.000 0.000 0.239 119 R C 2.780 179.060 176.300 -0.033 0.000 1.135 119 R CA 1.294 57.378 56.100 -0.026 0.000 0.967 119 R CB -0.459 29.834 30.300 -0.012 0.000 0.861 119 R HN 0.411 nan 8.270 nan 0.000 0.442 120 A N 0.504 123.307 122.820 -0.028 0.000 1.968 120 A HA -0.049 4.270 4.320 -0.000 0.000 0.217 120 A C 1.939 179.500 177.584 -0.039 0.000 1.169 120 A CA 0.998 53.018 52.037 -0.029 0.000 0.638 120 A CB -0.103 18.884 19.000 -0.022 0.000 0.812 120 A HN 0.192 nan 8.150 nan 0.000 0.446 121 L N -1.258 119.937 121.223 -0.047 0.000 2.590 121 L HA 0.113 4.453 4.340 -0.000 0.000 0.227 121 L C 2.002 178.830 176.870 -0.069 0.000 1.099 121 L CA -0.213 54.592 54.840 -0.057 0.000 0.872 121 L CB -0.073 41.947 42.059 -0.066 0.000 1.088 121 L HN 0.223 nan 8.230 nan 0.000 0.479 122 L N 1.165 122.345 121.223 -0.072 0.000 2.042 122 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 122 L C -0.221 176.579 176.870 -0.116 0.000 1.076 122 L CA 2.203 56.989 54.840 -0.090 0.000 0.749 122 L CB -1.520 40.488 42.059 -0.084 0.000 0.893 122 L HN 0.116 nan 8.230 nan 0.000 0.432 123 P HA -0.137 nan 4.420 nan 0.000 0.216 123 P C 0.269 177.507 177.300 -0.104 0.000 1.153 123 P CA 0.641 63.669 63.100 -0.119 0.000 0.848 123 P CB -0.089 31.557 31.700 -0.089 0.000 0.787 127 E N 1.591 121.726 120.200 -0.109 0.000 2.077 127 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 127 E C 1.617 178.205 176.600 -0.020 0.000 0.989 127 E CA 1.668 58.035 56.400 -0.055 0.000 0.800 127 E CB -0.513 29.157 29.700 -0.050 0.000 0.746 127 E HN 0.345 nan 8.360 nan 0.000 0.452 128 R N -0.974 119.513 120.500 -0.022 0.000 2.115 128 R HA 0.060 4.400 4.340 -0.000 0.000 0.226 128 R C 1.708 178.015 176.300 0.012 0.000 1.100 128 R CA 1.178 57.275 56.100 -0.005 0.000 0.980 128 R CB -0.213 30.080 30.300 -0.012 0.000 0.875 128 R HN 0.650 nan 8.270 nan 0.000 0.445 129 G N 0.480 109.292 108.800 0.021 0.000 2.160 129 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.244 129 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.244 129 G C -0.285 174.644 174.900 0.048 0.000 1.022 129 G CA 0.506 45.645 45.100 0.065 0.000 0.741 129 G HN 0.678 nan 8.290 nan 0.000 0.508 130 S N -1.725 113.987 115.700 0.019 0.000 2.537 130 S HA 1.003 5.473 4.470 -0.000 0.000 0.271 130 S C -0.223 174.361 174.600 -0.027 0.000 1.148 130 S CA 0.359 58.561 58.200 0.003 0.000 0.868 130 S CB 2.290 65.490 63.200 0.000 0.000 1.115 130 S HN 2.393 nan 8.310 nan 0.000 0.461 131 G N 0.637 109.410 108.800 -0.045 0.000 2.339 131 G HA2 0.488 4.448 3.960 -0.000 0.000 0.302 131 G HA3 0.488 4.448 3.960 -0.000 0.000 0.302 131 G C -1.504 173.331 174.900 -0.109 0.000 1.425 131 G CA -0.479 44.566 45.100 -0.091 0.000 0.899 131 G HN 1.191 nan 8.290 nan 0.000 0.619 132 S N -1.134 114.460 115.700 -0.177 0.000 2.547 132 S HA 0.704 5.174 4.470 -0.000 0.000 0.281 132 S C -0.502 173.973 174.600 -0.209 0.000 1.118 132 S CA -0.637 57.451 58.200 -0.186 0.000 0.947 132 S CB 2.015 65.069 63.200 -0.243 0.000 1.053 132 S HN 1.001 nan 8.310 nan 0.000 0.482 133 V N 3.287 123.112 119.914 -0.148 0.000 2.357 133 V HA 0.459 4.579 4.120 -0.000 0.000 0.284 133 V C -0.595 175.425 176.094 -0.123 0.000 1.018 133 V CA -0.592 61.626 62.300 -0.137 0.000 0.841 133 V CB 1.468 33.236 31.823 -0.092 0.000 0.991 133 V HN 0.703 nan 8.190 nan 0.000 0.437 134 V N 5.039 124.868 119.914 -0.142 0.000 2.334 134 V HA 0.395 4.515 4.120 -0.000 0.000 0.281 134 V C -0.036 176.009 176.094 -0.082 0.000 1.016 134 V CA -0.671 61.567 62.300 -0.104 0.000 0.832 134 V CB 1.225 32.976 31.823 -0.121 0.000 0.999 134 V HN 0.912 nan 8.190 nan 0.000 0.439 135 N N 5.162 123.827 118.700 -0.059 0.000 2.444 135 N HA 0.449 5.189 4.740 -0.000 0.000 0.262 135 N C -0.703 174.781 175.510 -0.043 0.000 0.974 135 N CA -0.781 52.232 53.050 -0.062 0.000 0.933 135 N CB 1.425 39.870 38.487 -0.068 0.000 1.137 135 N HN 0.459 nan 8.380 nan 0.000 0.498 136 I N 2.052 122.595 120.570 -0.046 0.000 2.329 136 I HA 0.054 4.224 4.170 -0.000 0.000 0.295 136 I C 1.014 177.095 176.117 -0.061 0.000 1.109 136 I CA 0.586 61.889 61.300 0.004 0.000 1.297 136 I CB -0.186 37.837 38.000 0.039 0.000 1.433 136 I HN 0.521 nan 8.210 nan 0.000 0.509 137 S N 4.717 120.388 115.700 -0.049 0.000 3.006 137 S HA 0.647 5.117 4.470 -0.000 0.000 0.225 137 S C 0.232 174.781 174.600 -0.086 0.000 1.097 137 S CA -0.093 58.024 58.200 -0.139 0.000 1.260 137 S CB 1.251 64.383 63.200 -0.115 0.000 1.085 137 S HN 0.699 nan 8.310 nan 0.000 0.568 138 S N -1.713 113.929 115.700 -0.097 0.000 2.615 138 S HA 0.338 4.808 4.470 -0.000 0.000 0.268 138 S C 0.199 174.744 174.600 -0.092 0.000 1.146 138 S CA -0.036 58.090 58.200 -0.124 0.000 0.818 138 S CB -0.111 62.990 63.200 -0.165 0.000 1.111 138 S HN 0.738 nan 8.310 nan 0.000 0.465 139 F N 1.046 121.051 119.950 0.092 0.000 2.333 139 F HA 0.250 4.776 4.527 -0.000 0.000 0.300 139 F C 1.949 177.762 175.800 0.022 0.000 1.083 139 F CA 1.284 59.331 58.000 0.078 0.000 1.395 139 F CB -1.122 37.965 39.000 0.146 0.000 1.056 139 F HN 0.553 nan 8.300 nan 0.000 0.529 140 G N 0.512 109.112 108.800 -0.334 0.000 2.509 140 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.218 140 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.218 140 G C 1.828 176.604 174.900 -0.207 0.000 1.124 140 G CA 0.459 45.432 45.100 -0.212 0.000 0.776 140 G HN 0.631 nan 8.290 nan 0.000 0.547 141 G N -0.277 108.415 108.800 -0.179 0.000 2.509 141 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.218 141 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.218 141 G C 1.518 176.356 174.900 -0.103 0.000 1.124 141 G CA 0.580 45.582 45.100 -0.165 0.000 0.776 141 G HN 0.543 nan 8.290 nan 0.000 0.547 142 Q N -1.210 118.544 119.800 -0.076 0.000 2.189 142 Q HA 0.380 4.719 4.340 -0.000 0.000 0.223 142 Q C -0.374 175.461 176.000 -0.275 0.000 0.828 142 Q CA -0.177 55.578 55.803 -0.081 0.000 0.967 142 Q CB 0.949 29.691 28.738 0.007 0.000 1.139 142 Q HN 0.487 nan 8.270 nan 0.000 0.497 143 L N -4.782 116.276 121.223 -0.275 0.000 2.710 143 L HA 0.808 5.148 4.340 -0.000 0.000 0.260 143 L C -0.967 175.784 176.870 -0.199 0.000 0.993 143 L CA -0.686 53.908 54.840 -0.412 0.000 0.877 143 L CB 1.949 43.654 42.059 -0.590 0.000 1.461 143 L HN -0.202 nan 8.230 nan 0.000 0.413 144 S N -0.115 115.495 115.700 -0.151 0.000 2.671 144 S HA 0.987 5.456 4.470 -0.000 0.000 0.277 144 S C -1.529 172.999 174.600 -0.120 0.000 1.165 144 S CA -0.245 57.797 58.200 -0.262 0.000 0.822 144 S CB 1.299 64.403 63.200 -0.160 0.000 1.150 144 S HN 1.109 nan 8.310 nan 0.000 0.479 145 F N -0.726 119.316 119.950 0.153 0.000 2.926 145 F HA 0.796 5.323 4.527 -0.000 0.000 0.321 145 F C -0.271 175.607 175.800 0.129 0.000 1.168 145 F CA -1.249 56.816 58.000 0.109 0.000 0.890 145 F CB 0.397 39.433 39.000 0.059 0.000 1.357 145 F HN 0.684 nan 8.300 nan 0.000 0.468 146 A N 0.677 123.743 122.820 0.410 0.000 2.584 146 A HA 0.388 4.708 4.320 -0.000 0.000 0.239 146 A C 1.435 179.192 177.584 0.288 0.000 1.043 146 A CA 1.235 53.441 52.037 0.281 0.000 0.756 146 A CB -1.259 17.882 19.000 0.235 0.000 0.963 146 A HN 2.513 nan 8.150 nan 0.000 0.511 147 G N 0.914 109.832 108.800 0.198 0.000 2.205 147 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.261 147 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.261 147 G C 0.448 175.513 174.900 0.274 0.000 0.980 147 G CA 0.819 46.033 45.100 0.190 0.000 0.632 147 G HN 1.122 nan 8.290 nan 0.000 0.533 148 F N 1.475 121.408 119.950 -0.029 0.000 2.683 148 F HA 0.252 4.779 4.527 -0.000 0.000 0.306 148 F C 2.258 177.999 175.800 -0.099 0.000 1.102 148 F CA 0.722 58.637 58.000 -0.140 0.000 1.244 148 F CB 0.537 39.256 39.000 -0.468 0.000 1.029 148 F HN 0.277 nan 8.300 nan 0.000 0.545 149 S N 0.177 115.908 115.700 0.052 0.000 2.368 149 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 149 S C 2.201 176.792 174.600 -0.016 0.000 1.029 149 S CA 0.968 59.189 58.200 0.034 0.000 0.988 149 S CB -0.459 62.847 63.200 0.177 0.000 0.838 149 S HN 0.282 nan 8.310 nan 0.000 0.462 150 A N 0.679 123.490 122.820 -0.015 0.000 1.898 150 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 150 A C 2.084 179.538 177.584 -0.217 0.000 1.181 150 A CA 1.394 53.393 52.037 -0.064 0.000 0.620 150 A CB -1.263 17.712 19.000 -0.042 0.000 0.819 150 A HN 0.661 nan 8.150 nan 0.000 0.442 151 Y N 1.110 121.159 120.300 -0.418 0.000 2.145 151 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 151 Y C 2.785 178.307 175.900 -0.630 0.000 1.145 151 Y CA 1.996 59.749 58.100 -0.579 0.000 1.148 151 Y CB -0.302 37.606 38.460 -0.920 0.000 0.981 151 Y HN 0.301 nan 8.280 nan 0.000 0.507 152 S N 0.426 115.802 115.700 -0.540 0.000 2.370 152 S HA -0.252 4.218 4.470 -0.000 0.000 0.226 152 S C 2.246 176.643 174.600 -0.338 0.000 1.033 152 S CA 1.098 59.036 58.200 -0.437 0.000 1.011 152 S CB -0.877 62.130 63.200 -0.321 0.000 0.852 152 S HN 0.654 nan 8.310 nan 0.000 0.457 153 A N 1.618 124.290 122.820 -0.248 0.000 1.908 153 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 153 A C 2.474 179.891 177.584 -0.278 0.000 1.181 153 A CA 2.385 54.349 52.037 -0.122 0.000 0.627 153 A CB -1.525 17.524 19.000 0.083 0.000 0.818 153 A HN 0.668 nan 8.150 nan 0.000 0.445 154 T N -2.769 111.403 114.554 -0.637 0.000 2.812 154 T HA -0.086 4.264 4.350 -0.000 0.000 0.264 154 T C 1.826 176.208 174.700 -0.531 0.000 1.042 154 T CA 1.382 62.986 62.100 -0.827 0.000 1.140 154 T CB -0.169 68.169 68.868 -0.884 0.000 0.870 154 T HN 0.278 nan 8.240 nan 0.000 0.445 155 K N 1.821 121.865 120.400 -0.592 0.000 2.103 155 K HA 0.290 4.610 4.320 -0.000 0.000 0.204 155 K C 2.728 179.145 176.600 -0.306 0.000 1.052 155 K CA 1.307 57.288 56.287 -0.511 0.000 0.945 155 K CB -1.141 30.987 32.500 -0.620 0.000 0.722 155 K HN 0.517 nan 8.250 nan 0.000 0.443 156 A N 1.540 124.209 122.820 -0.252 0.000 1.933 156 A HA -0.096 4.223 4.320 -0.000 0.000 0.218 156 A C 2.409 179.929 177.584 -0.106 0.000 1.175 156 A CA 2.063 54.012 52.037 -0.146 0.000 0.628 156 A CB -0.581 18.354 19.000 -0.107 0.000 0.814 156 A HN 0.287 nan 8.150 nan 0.000 0.444 157 A N -0.322 122.434 122.820 -0.107 0.000 1.877 157 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 157 A C 2.186 179.713 177.584 -0.095 0.000 1.186 157 A CA 1.464 53.466 52.037 -0.058 0.000 0.620 157 A CB -0.637 18.376 19.000 0.022 0.000 0.822 157 A HN 0.509 nan 8.150 nan 0.000 0.443 158 L N -0.357 120.777 121.223 -0.149 0.000 2.079 158 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 158 L C 2.504 179.311 176.870 -0.104 0.000 1.081 158 L CA 2.082 56.838 54.840 -0.141 0.000 0.752 158 L CB -0.538 41.405 42.059 -0.192 0.000 0.896 158 L HN 0.544 nan 8.230 nan 0.000 0.433 159 E N -0.768 119.369 120.200 -0.104 0.000 2.072 159 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 159 E C 2.107 178.681 176.600 -0.044 0.000 0.985 159 E CA 0.969 57.328 56.400 -0.069 0.000 0.801 159 E CB 0.031 29.692 29.700 -0.065 0.000 0.750 159 E HN 0.553 nan 8.360 nan 0.000 0.452 160 Q N 0.228 120.003 119.800 -0.042 0.000 2.123 160 Q HA -0.074 4.266 4.340 -0.000 0.000 0.199 160 Q C 2.290 178.277 176.000 -0.022 0.000 0.966 160 Q CA 0.509 56.297 55.803 -0.024 0.000 0.845 160 Q CB -0.252 28.475 28.738 -0.018 0.000 0.907 160 Q HN 0.196 nan 8.270 nan 0.000 0.439 161 L N 0.803 122.006 121.223 -0.032 0.000 2.013 161 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 161 L C 2.272 179.128 176.870 -0.024 0.000 1.073 161 L CA 1.779 56.602 54.840 -0.028 0.000 0.753 161 L CB -1.260 40.774 42.059 -0.042 0.000 0.890 161 L HN 0.097 nan 8.230 nan 0.000 0.432 162 S N -1.050 114.631 115.700 -0.032 0.000 2.368 162 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 162 S C 1.793 176.385 174.600 -0.014 0.000 1.030 162 S CA 1.083 59.267 58.200 -0.026 0.000 0.999 162 S CB -0.234 62.946 63.200 -0.033 0.000 0.844 162 S HN 0.480 nan 8.310 nan 0.000 0.459 163 E N 0.772 120.966 120.200 -0.011 0.000 2.058 163 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 163 E C 2.395 178.996 176.600 0.001 0.000 0.997 163 E CA 1.105 57.503 56.400 -0.002 0.000 0.801 163 E CB -0.464 29.236 29.700 -0.000 0.000 0.746 163 E HN 0.570 nan 8.360 nan 0.000 0.450 164 G N 1.585 110.386 108.800 0.001 0.000 2.433 164 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 164 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 164 G C 1.587 176.493 174.900 0.011 0.000 1.186 164 G CA 0.755 45.858 45.100 0.006 0.000 0.779 164 G HN 0.194 nan 8.290 nan 0.000 0.543 165 L N 1.531 122.758 121.223 0.008 0.000 2.042 165 L HA 0.033 4.373 4.340 -0.000 0.000 0.210 165 L C 3.052 179.935 176.870 0.023 0.000 1.076 165 L CA 2.355 57.204 54.840 0.015 0.000 0.749 165 L CB -0.748 41.312 42.059 0.002 0.000 0.893 165 L HN 0.251 nan 8.230 nan 0.000 0.432 166 A N -0.764 122.063 122.820 0.012 0.000 1.917 166 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 166 A C 2.133 179.728 177.584 0.018 0.000 1.182 166 A CA 2.082 54.127 52.037 0.013 0.000 0.633 166 A CB -1.107 17.896 19.000 0.005 0.000 0.819 166 A HN 0.597 nan 8.150 nan 0.000 0.448 167 D N -0.557 119.852 120.400 0.014 0.000 2.144 167 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 167 D C 1.929 178.238 176.300 0.016 0.000 0.984 167 D CA 1.518 55.523 54.000 0.009 0.000 0.834 167 D CB -0.197 40.608 40.800 0.007 0.000 0.955 167 D HN 0.654 nan 8.370 nan 0.000 0.465 168 E N -0.700 119.524 120.200 0.040 0.000 2.152 168 E HA -0.052 4.297 4.350 -0.000 0.000 0.192 168 E C 1.669 178.357 176.600 0.146 0.000 0.983 168 E CA 0.411 56.857 56.400 0.077 0.000 0.818 168 E CB 0.428 30.180 29.700 0.085 0.000 0.758 168 E HN 0.113 nan 8.360 nan 0.000 0.467 169 V N -0.050 119.952 119.914 0.147 0.000 3.605 169 V HA 0.209 4.329 4.120 -0.000 0.000 0.284 169 V C 1.667 177.867 176.094 0.176 0.000 1.386 169 V CA 0.732 63.206 62.300 0.289 0.000 1.053 169 V CB 0.453 32.391 31.823 0.192 0.000 0.857 169 V HN 0.242 nan 8.190 nan 0.000 0.436 170 A N 1.399 124.246 122.820 0.044 0.000 1.917 170 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 170 A C 0.309 177.844 177.584 -0.082 0.000 1.182 170 A CA 2.175 54.205 52.037 -0.010 0.000 0.633 170 A CB -1.773 17.213 19.000 -0.024 0.000 0.819 170 A HN 0.579 nan 8.150 nan 0.000 0.448 171 P HA -0.112 nan 4.420 nan 0.000 0.221 171 P C 0.569 177.603 177.300 -0.443 0.000 1.145 171 P CA 0.916 63.769 63.100 -0.411 0.000 0.795 171 P CB -0.179 31.099 31.700 -0.702 0.000 0.775 172 F N -2.082 117.860 119.950 -0.013 0.000 2.765 172 F HA 0.355 4.882 4.527 -0.000 0.000 0.302 172 F C 1.779 177.568 175.800 -0.017 0.000 1.111 172 F CA 0.364 58.355 58.000 -0.015 0.000 1.359 172 F CB -0.489 38.500 39.000 -0.017 0.000 1.097 172 F HN -0.043 nan 8.300 nan 0.000 0.577 173 G N 1.255 110.107 108.800 0.086 0.000 2.162 173 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 173 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 173 G C 0.267 175.196 174.900 0.049 0.000 0.976 173 G CA -0.173 44.958 45.100 0.050 0.000 0.655 173 G HN 0.332 nan 8.290 nan 0.000 0.533 174 I N 0.872 121.488 120.570 0.076 0.000 2.441 174 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 174 I C 0.682 176.808 176.117 0.015 0.000 1.049 174 I CA -0.106 61.217 61.300 0.038 0.000 1.381 174 I CB 0.949 38.981 38.000 0.053 0.000 1.409 174 I HN -0.031 nan 8.210 nan 0.000 0.523 175 K N 5.408 125.799 120.400 -0.015 0.000 2.156 175 K HA 0.609 4.929 4.320 -0.000 0.000 0.271 175 K C -1.138 175.441 176.600 -0.036 0.000 0.995 175 K CA -0.641 55.633 56.287 -0.022 0.000 0.890 175 K CB 2.181 34.663 32.500 -0.030 0.000 1.073 175 K HN 0.291 nan 8.250 nan 0.000 0.454 176 V N 4.491 124.391 119.914 -0.023 0.000 2.443 176 V HA 0.320 4.439 4.120 -0.000 0.000 0.293 176 V C -1.146 174.936 176.094 -0.020 0.000 1.021 176 V CA -0.912 61.371 62.300 -0.029 0.000 0.848 176 V CB 1.410 33.222 31.823 -0.018 0.000 0.998 176 V HN 0.537 nan 8.190 nan 0.000 0.424 177 L N 6.738 127.945 121.223 -0.026 0.000 2.356 177 L HA 0.687 5.027 4.340 -0.000 0.000 0.277 177 L C -0.710 176.158 176.870 -0.004 0.000 0.996 177 L CA -0.026 54.810 54.840 -0.006 0.000 0.822 177 L CB 1.612 43.671 42.059 0.001 0.000 1.256 177 L HN 0.566 nan 8.230 nan 0.000 0.413 178 I N 5.868 126.444 120.570 0.010 0.000 2.312 178 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 178 I C -0.552 175.592 176.117 0.045 0.000 1.008 178 I CA -0.717 60.589 61.300 0.010 0.000 1.226 178 I CB 1.519 39.520 38.000 0.001 0.000 1.371 178 I HN 0.259 nan 8.210 nan 0.000 0.468 179 V N 6.290 126.245 119.914 0.068 0.000 2.465 179 V HA 0.249 4.369 4.120 -0.000 0.000 0.279 179 V C 0.171 176.347 176.094 0.137 0.000 1.045 179 V CA -0.494 61.889 62.300 0.138 0.000 0.938 179 V CB 1.172 33.130 31.823 0.225 0.000 0.986 179 V HN 0.698 nan 8.190 nan 0.000 0.467 180 E N 6.223 126.508 120.200 0.142 0.000 3.037 180 E HA 0.291 4.641 4.350 -0.000 0.000 0.220 180 E C -2.630 174.057 176.600 0.144 0.000 1.142 180 E CA -1.526 54.950 56.400 0.126 0.000 0.888 180 E CB 1.542 31.318 29.700 0.126 0.000 1.329 180 E HN 0.537 nan 8.360 nan 0.000 0.409 181 P HA 0.177 nan 4.420 nan 0.000 0.278 181 P C 0.230 177.527 177.300 -0.005 0.000 1.266 181 P CA -0.170 62.905 63.100 -0.041 0.000 0.807 181 P CB 1.442 33.042 31.700 -0.167 0.000 1.094 182 G N -0.350 108.382 108.800 -0.113 0.000 2.630 182 G HA2 0.532 4.492 3.960 -0.000 0.000 0.223 182 G HA3 0.532 4.492 3.960 -0.000 0.000 0.223 182 G C -0.530 174.175 174.900 -0.325 0.000 1.434 182 G CA -0.492 44.641 45.100 0.055 0.000 1.057 182 G HN 0.646 nan 8.290 nan 0.000 0.570 183 A N -1.289 121.431 122.820 -0.168 0.000 2.351 183 A HA 0.653 4.973 4.320 -0.000 0.000 0.257 183 A C -1.119 176.261 177.584 -0.339 0.000 1.087 183 A CA -0.155 51.770 52.037 -0.187 0.000 0.798 183 A CB 0.189 19.188 19.000 -0.001 0.000 1.033 183 A HN 0.326 nan 8.150 nan 0.000 0.488 184 F N -0.177 119.779 119.950 0.011 0.000 2.507 184 F HA 0.634 5.161 4.527 -0.000 0.000 0.327 184 F C 1.225 177.047 175.800 0.037 0.000 1.068 184 F CA -0.094 57.898 58.000 -0.013 0.000 0.965 184 F CB 1.218 40.183 39.000 -0.058 0.000 1.192 184 F HN 0.850 nan 8.300 nan 0.000 0.476 185 R N -0.532 120.126 120.500 0.265 0.000 2.640 185 R HA 0.386 4.726 4.340 -0.000 0.000 0.270 185 R C 0.726 177.161 176.300 0.225 0.000 1.024 185 R CA 0.553 56.770 56.100 0.195 0.000 1.085 185 R CB -0.983 29.417 30.300 0.166 0.000 0.963 185 R HN 0.910 nan 8.270 nan 0.000 0.426 186 T N -2.895 111.763 114.554 0.173 0.000 3.003 186 T HA 0.082 4.432 4.350 -0.000 0.000 0.261 186 T C 1.999 176.775 174.700 0.126 0.000 1.003 186 T CA 1.043 63.245 62.100 0.171 0.000 0.917 186 T CB -0.374 68.580 68.868 0.143 0.000 1.084 186 T HN 0.896 nan 8.240 nan 0.000 0.522 187 N N 1.594 120.351 118.700 0.095 0.000 2.094 187 N HA 0.031 4.771 4.740 -0.000 0.000 0.191 187 N C 2.344 177.852 175.510 -0.003 0.000 1.023 187 N CA 2.615 55.691 53.050 0.045 0.000 0.857 187 N CB -1.133 37.376 38.487 0.036 0.000 1.013 187 N HN 0.719 nan 8.380 nan 0.000 0.426 188 L N -2.490 118.717 121.223 -0.027 0.000 2.221 188 L HA 0.572 4.912 4.340 -0.000 0.000 0.202 188 L C 2.255 178.900 176.870 -0.375 0.000 1.074 188 L CA 1.168 55.858 54.840 -0.250 0.000 0.795 188 L CB -1.043 40.776 42.059 -0.400 0.000 0.960 188 L HN 0.521 nan 8.230 nan 0.000 0.458 189 F N 0.017 119.984 119.950 0.030 0.000 2.721 189 F HA 0.546 5.072 4.527 -0.000 0.000 0.301 189 F C 1.666 177.489 175.800 0.039 0.000 1.096 189 F CA 0.180 58.196 58.000 0.027 0.000 1.308 189 F CB -0.057 38.950 39.000 0.012 0.000 1.086 189 F HN 0.466 nan 8.300 nan 0.000 0.587 190 G N 0.784 109.686 108.800 0.171 0.000 2.645 190 G HA2 0.164 4.124 3.960 -0.000 0.000 0.239 190 G HA3 0.164 4.124 3.960 -0.000 0.000 0.239 190 G C -0.450 174.549 174.900 0.165 0.000 1.331 190 G CA -0.191 44.992 45.100 0.139 0.000 0.890 190 G HN 0.563 nan 8.290 nan 0.000 0.572 191 K N -1.262 119.224 120.400 0.143 0.000 2.522 191 K HA 0.968 5.288 4.320 -0.000 0.000 0.275 191 K C 0.582 177.263 176.600 0.134 0.000 1.006 191 K CA 0.725 57.104 56.287 0.153 0.000 0.890 191 K CB 1.030 33.624 32.500 0.156 0.000 1.475 191 K HN 2.380 nan 8.250 nan 0.000 0.441 192 G N -0.232 108.653 108.800 0.141 0.000 2.616 192 G HA2 0.584 4.544 3.960 -0.000 0.000 0.268 192 G HA3 0.584 4.544 3.960 -0.000 0.000 0.268 192 G C 0.581 175.549 174.900 0.113 0.000 1.213 192 G CA 0.246 45.418 45.100 0.121 0.000 0.926 192 G HN 1.564 nan 8.290 nan 0.000 0.523 193 A N -0.875 122.001 122.820 0.093 0.000 2.448 193 A HA 0.602 4.922 4.320 -0.000 0.000 0.239 193 A C 0.588 178.218 177.584 0.076 0.000 1.080 193 A CA 0.767 52.855 52.037 0.086 0.000 0.779 193 A CB 0.181 19.219 19.000 0.063 0.000 1.026 193 A HN 2.173 nan 8.150 nan 0.000 0.499 194 A N 0.042 122.904 122.820 0.071 0.000 2.517 194 A HA 0.587 4.907 4.320 -0.000 0.000 0.297 194 A C -1.429 176.116 177.584 -0.064 0.000 1.050 194 A CA -0.300 51.713 52.037 -0.040 0.000 0.694 194 A CB 0.881 19.923 19.000 0.071 0.000 1.277 194 A HN 1.470 nan 8.150 nan 0.000 0.400 195 Y N 1.411 121.437 120.300 -0.457 0.000 2.391 195 Y HA 0.747 5.297 4.550 -0.000 0.000 0.341 195 Y C -1.854 173.684 175.900 -0.603 0.000 0.965 195 Y CA -1.498 56.401 58.100 -0.334 0.000 1.067 195 Y CB 1.548 39.917 38.460 -0.153 0.000 1.199 195 Y HN 0.539 nan 8.280 nan 0.000 0.450 196 F N 3.533 123.059 119.950 -0.707 0.000 2.445 196 F HA 0.424 4.951 4.527 -0.000 0.000 0.348 196 F C 0.482 175.860 175.800 -0.704 0.000 1.125 196 F CA -0.785 56.924 58.000 -0.485 0.000 0.983 196 F CB 1.715 40.573 39.000 -0.236 0.000 1.198 196 F HN 0.354 nan 8.300 nan 0.000 0.436 197 S N 1.527 117.038 115.700 -0.314 0.000 2.573 197 S HA -0.023 4.447 4.470 -0.000 0.000 0.277 197 S C 0.163 174.731 174.600 -0.053 0.000 1.346 197 S CA -0.483 57.627 58.200 -0.149 0.000 1.034 197 S CB 0.384 63.595 63.200 0.019 0.000 0.879 197 S HN 0.708 nan 8.310 nan 0.000 0.528 198 E N 1.295 121.495 120.200 -0.000 0.000 2.708 198 E HA -0.135 4.215 4.350 -0.000 0.000 0.260 198 E C -0.637 175.992 176.600 0.049 0.000 0.937 198 E CA 0.683 57.103 56.400 0.033 0.000 0.953 198 E CB 0.276 30.010 29.700 0.058 0.000 0.915 198 E HN 0.453 nan 8.360 nan 0.000 0.487 199 E N 2.689 122.923 120.200 0.056 0.000 2.063 199 E HA 0.223 4.573 4.350 -0.000 0.000 0.265 199 E C -0.054 176.608 176.600 0.103 0.000 0.919 199 E CA -0.210 56.243 56.400 0.087 0.000 0.756 199 E CB 0.868 30.612 29.700 0.074 0.000 1.120 199 E HN 0.670 nan 8.360 nan 0.000 0.414 200 N N 3.396 122.185 118.700 0.149 0.000 2.482 200 N HA 0.080 4.820 4.740 -0.000 0.000 0.260 200 N C -1.708 173.872 175.510 0.116 0.000 1.236 200 N CA -1.338 51.792 53.050 0.134 0.000 0.938 200 N CB -0.146 38.438 38.487 0.162 0.000 1.128 200 N HN 0.115 nan 8.380 nan 0.000 0.448 201 P HA -0.221 nan 4.420 nan 0.000 0.218 201 P C 1.531 178.829 177.300 -0.003 0.000 1.154 201 P CA 2.347 65.464 63.100 0.029 0.000 0.872 201 P CB 0.073 31.781 31.700 0.013 0.000 0.790 202 A N -2.607 120.180 122.820 -0.054 0.000 2.070 202 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 202 A C 1.450 178.834 177.584 -0.334 0.000 1.159 202 A CA 1.465 53.367 52.037 -0.225 0.000 0.656 202 A CB -1.325 17.468 19.000 -0.345 0.000 0.800 202 A HN 0.234 nan 8.150 nan 0.000 0.453 203 Y N -2.144 118.183 120.300 0.046 0.000 2.426 203 Y HA 0.404 4.954 4.550 -0.000 0.000 0.249 203 Y C 2.436 178.364 175.900 0.048 0.000 1.103 203 Y CA -0.338 57.795 58.100 0.055 0.000 1.256 203 Y CB -0.282 38.220 38.460 0.070 0.000 1.208 203 Y HN 0.235 nan 8.280 nan 0.000 0.519 204 A N 0.605 123.519 122.820 0.158 0.000 1.927 204 A HA -0.315 4.005 4.320 -0.000 0.000 0.220 204 A C 2.099 179.730 177.584 0.078 0.000 1.185 204 A CA 2.395 54.493 52.037 0.102 0.000 0.639 204 A CB -0.552 18.486 19.000 0.062 0.000 0.820 204 A HN 0.533 nan 8.150 nan 0.000 0.451 205 E N -0.875 119.364 120.200 0.065 0.000 2.106 205 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 205 E C 1.835 178.472 176.600 0.060 0.000 0.984 205 E CA 1.070 57.498 56.400 0.046 0.000 0.806 205 E CB 0.027 29.744 29.700 0.028 0.000 0.750 205 E HN 0.379 nan 8.360 nan 0.000 0.458 206 K N -0.062 120.398 120.400 0.100 0.000 2.098 206 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 206 K C 2.080 178.755 176.600 0.124 0.000 1.051 206 K CA 0.638 56.996 56.287 0.119 0.000 0.957 206 K CB 0.001 32.605 32.500 0.173 0.000 0.738 206 K HN 0.093 nan 8.250 nan 0.000 0.447 207 V N 0.471 120.471 119.914 0.143 0.000 2.725 207 V HA -0.040 4.079 4.120 -0.000 0.000 0.247 207 V C 2.353 178.498 176.094 0.086 0.000 1.058 207 V CA 1.578 63.956 62.300 0.131 0.000 1.080 207 V CB -0.729 31.176 31.823 0.136 0.000 0.713 207 V HN 0.331 nan 8.190 nan 0.000 0.465 208 G N 1.487 110.324 108.800 0.062 0.000 2.599 208 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.219 208 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.219 208 G C -0.180 174.719 174.900 -0.001 0.000 1.193 208 G CA 1.482 46.595 45.100 0.022 0.000 0.778 208 G HN 0.478 nan 8.290 nan 0.000 0.589 209 P HA -0.051 nan 4.420 nan 0.000 0.216 209 P C 2.056 179.327 177.300 -0.049 0.000 1.150 209 P CA 1.800 64.878 63.100 -0.037 0.000 0.843 209 P CB -0.289 31.382 31.700 -0.048 0.000 0.787 210 T N -0.763 113.781 114.554 -0.016 0.000 2.746 210 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 210 T C 1.874 176.574 174.700 0.001 0.000 1.039 210 T CA 1.285 63.384 62.100 -0.001 0.000 1.142 210 T CB -0.484 68.461 68.868 0.129 0.000 0.866 210 T HN 0.148 nan 8.240 nan 0.000 0.444 211 R N 0.780 121.301 120.500 0.036 0.000 2.083 211 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 211 R C 2.514 178.771 176.300 -0.072 0.000 1.137 211 R CA 1.436 57.545 56.100 0.016 0.000 0.951 211 R CB -0.158 30.105 30.300 -0.061 0.000 0.851 211 R HN 0.342 nan 8.270 nan 0.000 0.434 212 Q N 0.641 120.397 119.800 -0.074 0.000 2.061 212 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 212 Q C 2.183 178.156 176.000 -0.044 0.000 0.984 212 Q CA 1.169 56.928 55.803 -0.074 0.000 0.846 212 Q CB -0.504 28.197 28.738 -0.062 0.000 0.902 212 Q HN 0.400 nan 8.270 nan 0.000 0.421 213 L N 0.558 121.759 121.223 -0.037 0.000 2.017 213 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 213 L C 2.233 179.111 176.870 0.013 0.000 1.073 213 L CA 1.409 56.241 54.840 -0.014 0.000 0.745 213 L CB -0.634 41.403 42.059 -0.036 0.000 0.894 213 L HN 0.033 nan 8.230 nan 0.000 0.432 214 V N 0.199 120.111 119.914 -0.002 0.000 2.427 214 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 214 V C 1.720 177.877 176.094 0.105 0.000 1.051 214 V CA 0.883 63.204 62.300 0.035 0.000 1.048 214 V CB -0.263 31.587 31.823 0.044 0.000 0.666 214 V HN 0.542 nan 8.190 nan 0.000 0.456 222 P HA 0.524 nan 4.420 nan 0.000 0.271 222 P C 0.738 178.041 177.300 0.006 0.000 1.216 222 P CA 0.434 63.534 63.100 -0.001 0.000 0.771 222 P CB 1.423 33.148 31.700 0.042 0.000 0.864 223 G N 1.266 110.047 108.800 -0.031 0.000 2.539 223 G HA2 0.247 4.207 3.960 -0.000 0.000 0.258 223 G HA3 0.247 4.207 3.960 -0.000 0.000 0.258 223 G C -0.776 174.281 174.900 0.262 0.000 1.202 223 G CA -0.251 44.879 45.100 0.050 0.000 0.851 223 G HN 0.489 nan 8.290 nan 0.000 0.556 224 D N 1.113 121.647 120.400 0.223 0.000 2.412 224 D HA 0.315 4.955 4.640 -0.000 0.000 0.224 224 D C -1.529 174.832 176.300 0.102 0.000 1.093 224 D CA -2.268 51.837 54.000 0.176 0.000 0.850 224 D CB 1.911 42.782 40.800 0.117 0.000 1.046 224 D HN -0.043 nan 8.370 nan 0.000 0.507 225 P HA -0.046 nan 4.420 nan 0.000 0.218 225 P C 0.973 178.079 177.300 -0.323 0.000 1.149 225 P CA 0.943 63.704 63.100 -0.564 0.000 0.817 225 P CB 0.292 31.507 31.700 -0.809 0.000 0.785 226 A N 0.356 123.075 122.820 -0.169 0.000 1.873 226 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 226 A C 2.130 179.718 177.584 0.007 0.000 1.186 226 A CA 1.581 53.587 52.037 -0.053 0.000 0.616 226 A CB -0.990 18.083 19.000 0.122 0.000 0.823 226 A HN 0.104 nan 8.150 nan 0.000 0.442 227 K N -0.260 120.164 120.400 0.039 0.000 2.097 227 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 227 K C 2.298 178.944 176.600 0.076 0.000 1.049 227 K CA 1.002 57.322 56.287 0.056 0.000 0.933 227 K CB -0.325 32.212 32.500 0.063 0.000 0.717 227 K HN 0.438 nan 8.250 nan 0.000 0.442 228 A N 1.731 124.601 122.820 0.083 0.000 1.908 228 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 228 A C 2.398 180.145 177.584 0.272 0.000 1.181 228 A CA 1.981 54.106 52.037 0.147 0.000 0.627 228 A CB -0.682 18.319 19.000 0.001 0.000 0.818 228 A HN 0.342 nan 8.150 nan 0.000 0.445 229 A N -0.259 122.706 122.820 0.242 0.000 1.933 229 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 229 A C 2.483 180.100 177.584 0.055 0.000 1.175 229 A CA 1.983 54.095 52.037 0.126 0.000 0.628 229 A CB -0.970 18.005 19.000 -0.042 0.000 0.814 229 A HN 1.099 nan 8.150 nan 0.000 0.444 230 A N -0.188 122.658 122.820 0.042 0.000 1.972 230 A HA 0.159 4.478 4.320 -0.000 0.000 0.219 230 A C 2.432 180.056 177.584 0.066 0.000 1.169 230 A CA 1.983 54.040 52.037 0.034 0.000 0.635 230 A CB -0.826 18.191 19.000 0.029 0.000 0.810 230 A HN 1.007 nan 8.150 nan 0.000 0.446 231 A N -0.122 122.754 122.820 0.095 0.000 1.929 231 A HA -0.003 4.316 4.320 -0.000 0.000 0.216 231 A C 2.083 179.739 177.584 0.119 0.000 1.176 231 A CA 1.283 53.382 52.037 0.103 0.000 0.628 231 A CB -0.525 18.543 19.000 0.114 0.000 0.816 231 A HN 0.480 nan 8.150 nan 0.000 0.444 232 I N -0.602 120.059 120.570 0.152 0.000 2.163 232 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 232 I C 2.758 178.967 176.117 0.152 0.000 1.085 232 I CA 1.509 62.904 61.300 0.159 0.000 1.347 232 I CB -0.317 37.789 38.000 0.176 0.000 1.044 232 I HN 0.322 nan 8.210 nan 0.000 0.408 233 R N 0.219 120.806 120.500 0.145 0.000 2.092 233 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 233 R C 2.346 178.709 176.300 0.105 0.000 1.119 233 R CA 0.996 57.186 56.100 0.149 0.000 0.970 233 R CB -0.318 30.034 30.300 0.086 0.000 0.864 233 R HN 0.398 nan 8.270 nan 0.000 0.440 234 L N 0.504 121.777 121.223 0.082 0.000 2.017 234 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 234 L C 2.409 179.318 176.870 0.064 0.000 1.073 234 L CA 1.500 56.379 54.840 0.065 0.000 0.745 234 L CB -0.503 41.590 42.059 0.058 0.000 0.894 234 L HN 0.226 nan 8.230 nan 0.000 0.432 235 A N 0.004 122.867 122.820 0.072 0.000 1.902 235 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 235 A C 2.126 179.742 177.584 0.054 0.000 1.181 235 A CA 1.527 53.602 52.037 0.062 0.000 0.623 235 A CB -0.739 18.303 19.000 0.070 0.000 0.818 235 A HN 0.485 nan 8.150 nan 0.000 0.443 236 L N -0.926 120.336 121.223 0.065 0.000 2.201 236 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 236 L C 2.045 178.943 176.870 0.048 0.000 1.105 236 L CA 1.576 56.446 54.840 0.049 0.000 0.775 236 L CB -0.400 41.697 42.059 0.062 0.000 0.913 236 L HN 0.386 nan 8.230 nan 0.000 0.440 237 D N -1.045 119.390 120.400 0.059 0.000 2.349 237 D HA -0.039 4.601 4.640 -0.000 0.000 0.215 237 D C 0.516 176.838 176.300 0.037 0.000 1.016 237 D CA 0.215 54.245 54.000 0.050 0.000 0.870 237 D CB 0.282 41.115 40.800 0.056 0.000 0.917 237 D HN 0.035 nan 8.370 nan 0.000 0.524 238 T N 0.228 114.803 114.554 0.036 0.000 2.907 238 T HA 0.011 4.361 4.350 -0.000 0.000 0.298 238 T C 1.096 175.810 174.700 0.023 0.000 1.017 238 T CA -0.289 61.828 62.100 0.029 0.000 1.118 238 T CB 1.638 70.524 68.868 0.030 0.000 0.948 238 T HN 0.144 nan 8.240 nan 0.000 0.531 239 E N 2.570 122.781 120.200 0.019 0.000 2.033 239 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 239 E C 1.094 177.702 176.600 0.013 0.000 1.011 239 E CA 1.420 57.829 56.400 0.015 0.000 0.815 239 E CB -0.025 29.682 29.700 0.012 0.000 0.755 239 E HN 0.621 nan 8.360 nan 0.000 0.451 240 K N 1.487 121.895 120.400 0.014 0.000 2.219 240 K HA 0.174 4.494 4.320 -0.000 0.000 0.280 240 K C -0.490 176.121 176.600 0.017 0.000 1.104 240 K CA 0.132 56.427 56.287 0.013 0.000 0.925 240 K CB 0.221 32.729 32.500 0.013 0.000 1.261 240 K HN 0.112 nan 8.250 nan 0.000 0.445 241 T N 5.849 120.413 114.554 0.016 0.000 2.834 241 T HA 0.267 4.617 4.350 -0.000 0.000 0.298 241 T C -1.721 172.991 174.700 0.020 0.000 0.966 241 T CA -0.645 61.467 62.100 0.019 0.000 1.141 241 T CB 0.685 69.562 68.868 0.014 0.000 0.905 241 T HN 0.626 nan 8.240 nan 0.000 0.535 242 P HA 0.099 nan 4.420 nan 0.000 0.269 242 P C 0.833 178.148 177.300 0.026 0.000 1.209 242 P CA -0.571 62.546 63.100 0.028 0.000 0.776 242 P CB 0.760 32.482 31.700 0.036 0.000 0.876 243 L N 2.313 123.550 121.223 0.023 0.000 2.093 243 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 243 L C 0.997 177.882 176.870 0.025 0.000 1.085 243 L CA 1.719 56.570 54.840 0.019 0.000 0.755 243 L CB -0.386 41.683 42.059 0.017 0.000 0.904 243 L HN 0.372 nan 8.230 nan 0.000 0.435 244 R N -0.739 119.783 120.500 0.036 0.000 2.670 244 R HA 0.547 4.887 4.340 -0.000 0.000 0.289 244 R C -1.559 174.777 176.300 0.059 0.000 0.965 244 R CA -0.830 55.298 56.100 0.047 0.000 0.899 244 R CB 2.022 32.353 30.300 0.051 0.000 1.173 244 R HN -0.000 nan 8.270 nan 0.000 0.456 245 L N 2.491 123.759 121.223 0.074 0.000 2.353 245 L HA 0.529 4.869 4.340 -0.000 0.000 0.270 245 L C -0.617 176.317 176.870 0.106 0.000 1.003 245 L CA -0.225 54.668 54.840 0.089 0.000 0.862 245 L CB 1.411 43.530 42.059 0.100 0.000 1.221 245 L HN 0.796 nan 8.230 nan 0.000 0.430 246 A N 5.640 128.518 122.820 0.098 0.000 2.462 246 A HA 0.600 4.920 4.320 -0.000 0.000 0.243 246 A C -0.664 176.978 177.584 0.097 0.000 1.076 246 A CA -0.037 52.065 52.037 0.108 0.000 0.773 246 A CB 0.120 19.180 19.000 0.100 0.000 1.010 246 A HN 0.742 nan 8.150 nan 0.000 0.493 247 L N 1.960 123.237 121.223 0.089 0.000 2.404 247 L HA 0.654 4.994 4.340 -0.000 0.000 0.272 247 L C 0.393 177.258 176.870 -0.009 0.000 0.980 247 L CA 0.029 54.901 54.840 0.053 0.000 0.836 247 L CB 1.673 43.778 42.059 0.075 0.000 1.238 247 L HN 1.350 nan 8.230 nan 0.000 0.408 248 G N 1.551 110.346 108.800 -0.008 0.000 2.712 248 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.686 248 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.686 248 G C 0.586 175.465 174.900 -0.035 0.000 1.181 248 G CA -0.357 44.719 45.100 -0.039 0.000 0.762 248 G HN 0.884 nan 8.290 nan 0.000 0.641 249 G N -0.065 108.701 108.800 -0.056 0.000 2.442 249 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.219 249 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.219 249 G C 1.282 176.098 174.900 -0.140 0.000 1.141 249 G CA 1.970 47.021 45.100 -0.082 0.000 0.763 249 G HN 0.768 nan 8.290 nan 0.000 0.554 250 D N 1.058 121.362 120.400 -0.160 0.000 2.097 250 D HA -0.052 4.588 4.640 -0.000 0.000 0.195 250 D C 2.838 178.999 176.300 -0.231 0.000 0.989 250 D CA 1.370 55.201 54.000 -0.281 0.000 0.827 250 D CB -0.585 40.111 40.800 -0.173 0.000 0.966 250 D HN 0.304 nan 8.370 nan 0.000 0.456 251 A N 0.592 123.405 122.820 -0.011 0.000 1.877 251 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 251 A C 2.551 180.186 177.584 0.085 0.000 1.186 251 A CA 1.404 53.527 52.037 0.143 0.000 0.620 251 A CB -0.821 18.330 19.000 0.251 0.000 0.822 251 A HN 0.146 nan 8.150 nan 0.000 0.443 252 V N 0.747 120.672 119.914 0.020 0.000 2.295 252 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 252 V C 2.228 178.307 176.094 -0.025 0.000 1.049 252 V CA 2.376 64.684 62.300 0.013 0.000 1.024 252 V CB -0.920 30.901 31.823 -0.002 0.000 0.648 252 V HN 0.506 nan 8.190 nan 0.000 0.447 253 D N -0.235 120.088 120.400 -0.127 0.000 2.104 253 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 253 D C 1.988 178.199 176.300 -0.147 0.000 0.994 253 D CA 1.436 55.317 54.000 -0.197 0.000 0.830 253 D CB -0.391 40.190 40.800 -0.365 0.000 0.959 253 D HN 0.405 nan 8.370 nan 0.000 0.452 254 F N 0.548 120.407 119.950 -0.151 0.000 2.102 254 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 254 F C 2.430 178.242 175.800 0.021 0.000 1.105 254 F CA 0.648 58.563 58.000 -0.140 0.000 1.239 254 F CB -0.734 38.009 39.000 -0.429 0.000 0.991 254 F HN -0.061 nan 8.300 nan 0.000 0.474 255 L N -0.673 120.692 121.223 0.238 0.000 2.072 255 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 255 L C 2.549 179.529 176.870 0.183 0.000 1.079 255 L CA 1.767 56.740 54.840 0.221 0.000 0.752 255 L CB -1.200 40.971 42.059 0.187 0.000 0.906 255 L HN 0.249 nan 8.230 nan 0.000 0.436 256 T N -3.403 111.221 114.554 0.118 0.000 2.904 256 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 256 T C 1.952 176.704 174.700 0.088 0.000 1.059 256 T CA 0.858 63.009 62.100 0.084 0.000 1.137 256 T CB -0.765 68.127 68.868 0.041 0.000 0.879 256 T HN 0.358 nan 8.240 nan 0.000 0.467 257 G N 0.417 109.276 108.800 0.099 0.000 2.408 257 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.217 257 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.217 257 G C 1.563 176.551 174.900 0.146 0.000 1.150 257 G CA 0.709 45.867 45.100 0.098 0.000 0.776 257 G HN 0.659 nan 8.290 nan 0.000 0.542 258 H N 0.122 119.261 119.070 0.114 0.000 2.395 258 H HA 0.133 4.689 4.556 -0.000 0.000 0.299 258 H C 2.467 177.847 175.328 0.087 0.000 1.070 258 H CA 1.063 57.181 56.048 0.117 0.000 1.356 258 H CB 0.036 29.888 29.762 0.150 0.000 1.401 258 H HN 0.308 nan 8.280 nan 0.000 0.524 259 L N 0.878 122.172 121.223 0.118 0.000 2.046 259 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 259 L C 2.451 179.314 176.870 -0.011 0.000 1.077 259 L CA 2.068 56.935 54.840 0.046 0.000 0.747 259 L CB -0.463 41.647 42.059 0.084 0.000 0.896 259 L HN 0.237 nan 8.230 nan 0.000 0.432 260 D N -0.527 119.880 120.400 0.012 0.000 2.106 260 D HA -0.257 4.383 4.640 -0.000 0.000 0.191 260 D C 2.282 178.571 176.300 -0.018 0.000 0.997 260 D CA 1.949 55.951 54.000 0.005 0.000 0.834 260 D CB -0.168 40.643 40.800 0.018 0.000 0.956 260 D HN 0.521 nan 8.370 nan 0.000 0.448 261 S N -0.616 115.059 115.700 -0.041 0.000 2.368 261 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 261 S C 2.350 176.898 174.600 -0.086 0.000 1.029 261 S CA 1.424 59.594 58.200 -0.050 0.000 0.988 261 S CB -0.777 62.402 63.200 -0.035 0.000 0.838 261 S HN 0.149 nan 8.310 nan 0.000 0.462 262 V N 2.450 122.253 119.914 -0.185 0.000 2.287 262 V HA -0.152 3.967 4.120 -0.000 0.000 0.248 262 V C 2.982 179.047 176.094 -0.049 0.000 1.053 262 V CA 2.301 64.511 62.300 -0.151 0.000 1.027 262 V CB -0.944 30.753 31.823 -0.210 0.000 0.646 262 V HN 0.530 nan 8.190 nan 0.000 0.447 263 R N 1.046 121.527 120.500 -0.032 0.000 2.073 263 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 263 R C 2.200 178.512 176.300 0.019 0.000 1.134 263 R CA 2.033 58.134 56.100 0.002 0.000 0.952 263 R CB -1.079 29.224 30.300 0.006 0.000 0.850 263 R HN 0.415 nan 8.270 nan 0.000 0.433 264 A N 0.472 123.302 122.820 0.016 0.000 1.917 264 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 264 A C 2.183 179.806 177.584 0.065 0.000 1.182 264 A CA 1.930 53.986 52.037 0.032 0.000 0.633 264 A CB -0.740 18.276 19.000 0.026 0.000 0.819 264 A HN 0.629 nan 8.150 nan 0.000 0.448 265 E N -0.949 119.295 120.200 0.073 0.000 2.106 265 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 265 E C 1.893 178.604 176.600 0.185 0.000 0.984 265 E CA 1.053 57.539 56.400 0.144 0.000 0.806 265 E CB -0.152 29.598 29.700 0.083 0.000 0.750 265 E HN 0.439 nan 8.360 nan 0.000 0.458 266 L N 0.736 122.021 121.223 0.104 0.000 2.046 266 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 266 L C 2.260 179.198 176.870 0.113 0.000 1.077 266 L CA 1.910 56.812 54.840 0.103 0.000 0.747 266 L CB -0.752 41.340 42.059 0.055 0.000 0.896 266 L HN 0.103 nan 8.230 nan 0.000 0.432 267 T N -0.838 113.764 114.554 0.080 0.000 2.708 267 T HA -0.238 4.112 4.350 -0.000 0.000 0.266 267 T C 1.753 176.481 174.700 0.046 0.000 1.037 267 T CA 1.665 63.796 62.100 0.052 0.000 1.146 267 T CB -0.176 68.710 68.868 0.030 0.000 0.865 267 T HN 0.491 nan 8.240 nan 0.000 0.435 268 E N -0.606 119.634 120.200 0.066 0.000 2.077 268 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 268 E C 1.145 177.661 176.600 -0.140 0.000 0.989 268 E CA 0.998 57.379 56.400 -0.031 0.000 0.800 268 E CB -0.064 29.640 29.700 0.006 0.000 0.746 268 E HN 0.633 nan 8.360 nan 0.000 0.452 269 W N 1.022 122.321 121.300 -0.002 0.000 3.388 269 W HA 0.172 4.832 4.660 -0.000 0.000 0.324 269 W C 1.764 178.283 176.519 0.000 0.000 1.250 269 W CA -0.172 57.173 57.345 -0.000 0.000 1.809 269 W CB 0.302 29.762 29.460 0.000 0.000 1.083 269 W HN 0.244 nan 8.180 nan 0.000 0.685 270 E N 1.380 121.656 120.200 0.128 0.000 2.077 270 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 270 E C 2.505 179.143 176.600 0.064 0.000 0.989 270 E CA 2.335 58.789 56.400 0.090 0.000 0.800 270 E CB 0.125 29.857 29.700 0.052 0.000 0.746 270 E HN 0.170 nan 8.360 nan 0.000 0.452 271 K N 0.455 120.869 120.400 0.024 0.000 2.063 271 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 271 K C 2.133 178.756 176.600 0.039 0.000 1.048 271 K CA 1.635 57.929 56.287 0.011 0.000 0.928 271 K CB -1.263 31.220 32.500 -0.027 0.000 0.713 271 K HN 0.107 nan 8.250 nan 0.000 0.442 272 V N 1.456 121.412 119.914 0.071 0.000 2.295 272 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 272 V C 2.719 178.894 176.094 0.135 0.000 1.049 272 V CA 2.332 64.713 62.300 0.135 0.000 1.024 272 V CB -0.470 31.526 31.823 0.290 0.000 0.648 272 V HN 0.631 nan 8.190 nan 0.000 0.447 273 S N -0.361 115.430 115.700 0.152 0.000 2.365 273 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 273 S C 2.074 176.715 174.600 0.067 0.000 1.039 273 S CA 1.729 59.992 58.200 0.106 0.000 1.033 273 S CB -0.363 62.900 63.200 0.104 0.000 0.887 273 S HN 0.524 nan 8.310 nan 0.000 0.447 274 R N 0.434 120.968 120.500 0.058 0.000 2.148 274 R HA 0.016 4.356 4.340 -0.000 0.000 0.223 274 R C 2.351 178.671 176.300 0.034 0.000 1.088 274 R CA 0.823 56.946 56.100 0.039 0.000 0.985 274 R CB -0.493 29.826 30.300 0.031 0.000 0.880 274 R HN 0.446 nan 8.270 nan 0.000 0.451 275 G N 0.675 109.498 108.800 0.039 0.000 2.708 275 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.210 275 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.210 275 G C 1.007 175.926 174.900 0.031 0.000 1.141 275 G CA 0.874 45.993 45.100 0.032 0.000 0.788 275 G HN 0.374 nan 8.290 nan 0.000 0.531 276 T N -1.965 112.609 114.554 0.033 0.000 3.312 276 T HA 0.255 4.605 4.350 -0.000 0.000 0.251 276 T C -0.057 174.655 174.700 0.021 0.000 1.012 276 T CA -0.610 61.507 62.100 0.028 0.000 0.925 276 T CB 0.298 69.184 68.868 0.030 0.000 1.049 276 T HN -0.033 nan 8.240 nan 0.000 0.583 277 D N 0.000 120.411 120.400 0.019 0.000 6.856 277 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 277 D CA 0.000 54.009 54.000 0.014 0.000 0.868 277 D CB 0.000 40.808 40.800 0.013 0.000 0.688 277 D HN 0.000 nan 8.370 nan 0.000 0.683