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 1geg_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKKVALVTGA GQGIGKAIAL RLVKDGFAVA IADYNDATAK AVASEINQAG DATA SEQUENCE GHAVAVKVDV SDRDQVFAAV EQARKTLGGF DVIVNNAGVA PSTPIESITP DATA SEQUENCE EIVDKVYNIN VKGVIWGIQA AVEAFKKEGH GGKIINACSQ AGHVGNPELA DATA SEQUENCE VYSSSKFAVR GLTQTAARDL APLGITVNGY CPGIVKTPMW AEIDRQVSEA DATA SEQUENCE AGKPLGYGTA EFAKRITLGR LSEPEDVAAC VSYLASPDSD YMTGQSLLID DATA SEQUENCE GGMVFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 K N 1.614 122.005 120.400 -0.015 0.000 2.440 2 K HA 0.194 4.514 4.320 0.001 0.000 0.270 2 K C -0.238 176.327 176.600 -0.059 0.000 0.980 2 K CA -0.208 56.045 56.287 -0.057 0.000 0.953 2 K CB 0.392 32.880 32.500 -0.020 0.000 0.925 2 K HN 0.287 nan 8.250 nan 0.000 0.497 3 K N 1.207 121.491 120.400 -0.194 0.000 2.355 3 K HA 0.134 4.455 4.320 0.001 0.000 0.270 3 K C -0.255 176.396 176.600 0.085 0.000 1.003 3 K CA -0.176 56.014 56.287 -0.161 0.000 0.957 3 K CB 0.752 32.933 32.500 -0.532 0.000 0.939 3 K HN 0.235 nan 8.250 nan 0.000 0.482 4 V N 1.191 121.208 119.914 0.171 0.000 2.555 4 V HA 0.612 4.733 4.120 0.001 0.000 0.302 4 V C -0.280 175.821 176.094 0.012 0.000 1.038 4 V CA -0.948 61.441 62.300 0.147 0.000 0.887 4 V CB 1.613 33.496 31.823 0.100 0.000 0.991 4 V HN 0.863 nan 8.190 nan 0.000 0.434 5 A N 4.771 127.563 122.820 -0.048 0.000 2.393 5 A HA 0.884 5.205 4.320 0.001 0.000 0.306 5 A C -1.306 176.166 177.584 -0.187 0.000 1.050 5 A CA -0.536 51.336 52.037 -0.275 0.000 0.724 5 A CB 1.618 20.339 19.000 -0.465 0.000 1.248 5 A HN 0.909 nan 8.150 nan 0.000 0.424 6 L N 2.850 123.969 121.223 -0.172 0.000 2.322 6 L HA 0.798 5.139 4.340 0.001 0.000 0.281 6 L C -1.488 175.381 176.870 -0.002 0.000 1.014 6 L CA -0.686 54.163 54.840 0.014 0.000 0.815 6 L CB 1.751 43.950 42.059 0.233 0.000 1.247 6 L HN 0.444 nan 8.230 nan 0.000 0.421 7 V N 3.209 123.124 119.914 0.002 0.000 2.407 7 V HA 0.372 4.493 4.120 0.001 0.000 0.291 7 V C 0.297 176.414 176.094 0.038 0.000 1.018 7 V CA -0.515 61.789 62.300 0.007 0.000 0.842 7 V CB 1.707 33.515 31.823 -0.024 0.000 0.996 7 V HN 0.873 nan 8.190 nan 0.000 0.426 8 T N 0.789 115.376 114.554 0.055 0.000 2.904 8 T HA 0.534 4.884 4.350 0.001 0.000 0.290 8 T C 1.130 175.870 174.700 0.067 0.000 1.018 8 T CA 0.395 62.534 62.100 0.065 0.000 1.075 8 T CB 1.368 70.278 68.868 0.069 0.000 0.986 8 T HN 1.933 nan 8.240 nan 0.000 0.523 9 G N 0.902 109.745 108.800 0.072 0.000 2.198 9 G HA2 -0.093 3.867 3.960 0.001 0.000 0.260 9 G HA3 -0.093 3.867 3.960 0.001 0.000 0.260 9 G C 0.720 175.655 174.900 0.059 0.000 1.025 9 G CA 0.040 45.183 45.100 0.072 0.000 0.769 9 G HN 1.565 nan 8.290 nan 0.000 0.507 10 A N -0.279 122.570 122.820 0.048 0.000 2.259 10 A HA 0.562 4.883 4.320 0.001 0.000 0.208 10 A C 2.303 179.905 177.584 0.030 0.000 1.201 10 A CA 1.580 53.636 52.037 0.032 0.000 0.824 10 A CB -0.223 18.788 19.000 0.020 0.000 0.838 10 A HN 1.425 nan 8.150 nan 0.000 0.485 11 G N -0.355 108.470 108.800 0.040 0.000 2.484 11 G HA2 0.211 4.172 3.960 0.001 0.000 0.218 11 G HA3 0.211 4.172 3.960 0.001 0.000 0.218 11 G C 0.611 175.531 174.900 0.033 0.000 1.130 11 G CA 0.907 46.029 45.100 0.037 0.000 0.784 11 G HN 0.778 nan 8.290 nan 0.000 0.543 12 Q N -3.353 116.469 119.800 0.035 0.000 2.832 12 Q HA 0.492 4.833 4.340 0.001 0.000 0.322 12 Q C 0.615 176.634 176.000 0.033 0.000 0.842 12 Q CA -0.427 55.395 55.803 0.031 0.000 0.780 12 Q CB 0.358 29.116 28.738 0.033 0.000 1.411 12 Q HN 0.764 nan 8.270 nan 0.000 0.490 13 G N 0.843 109.661 108.800 0.031 0.000 2.627 13 G HA2 -0.366 3.594 3.960 0.001 0.000 0.312 13 G HA3 -0.366 3.594 3.960 0.001 0.000 0.312 13 G C 0.751 175.669 174.900 0.030 0.000 1.299 13 G CA 0.789 45.910 45.100 0.034 0.000 0.989 13 G HN 0.787 nan 8.290 nan 0.000 0.547 14 I N 1.608 122.203 120.570 0.042 0.000 2.208 14 I HA -0.103 4.068 4.170 0.001 0.000 0.245 14 I C 3.136 179.262 176.117 0.015 0.000 1.097 14 I CA 1.888 63.208 61.300 0.033 0.000 1.363 14 I CB -0.834 37.213 38.000 0.079 0.000 1.051 14 I HN 0.633 nan 8.210 nan 0.000 0.413 15 G N 0.825 109.648 108.800 0.039 0.000 2.446 15 G HA2 -0.315 3.646 3.960 0.001 0.000 0.217 15 G HA3 -0.315 3.646 3.960 0.001 0.000 0.217 15 G C 1.710 176.613 174.900 0.004 0.000 1.168 15 G CA 1.005 46.122 45.100 0.028 0.000 0.771 15 G HN 0.332 nan 8.290 nan 0.000 0.551 16 K N 0.557 120.963 120.400 0.010 0.000 2.057 16 K HA 0.055 4.376 4.320 0.001 0.000 0.207 16 K C 2.807 179.402 176.600 -0.009 0.000 1.049 16 K CA 1.241 57.531 56.287 0.004 0.000 0.931 16 K CB -0.329 32.178 32.500 0.011 0.000 0.714 16 K HN 0.204 nan 8.250 nan 0.000 0.440 17 A N 1.359 124.172 122.820 -0.013 0.000 1.902 17 A HA -0.142 4.178 4.320 0.001 0.000 0.217 17 A C 2.077 179.633 177.584 -0.046 0.000 1.181 17 A CA 1.477 53.499 52.037 -0.024 0.000 0.623 17 A CB -0.549 18.437 19.000 -0.024 0.000 0.818 17 A HN 0.357 nan 8.150 nan 0.000 0.443 18 I N -0.396 120.133 120.570 -0.068 0.000 2.179 18 I HA -0.273 3.898 4.170 0.001 0.000 0.242 18 I C 3.004 179.066 176.117 -0.092 0.000 1.088 18 I CA 1.006 62.240 61.300 -0.109 0.000 1.357 18 I CB -0.382 37.530 38.000 -0.147 0.000 1.051 18 I HN 0.366 nan 8.210 nan 0.000 0.409 19 A N 1.086 123.868 122.820 -0.063 0.000 1.883 19 A HA -0.187 4.134 4.320 0.001 0.000 0.217 19 A C 2.305 179.871 177.584 -0.030 0.000 1.186 19 A CA 1.522 53.528 52.037 -0.051 0.000 0.624 19 A CB -0.938 18.046 19.000 -0.027 0.000 0.822 19 A HN 0.383 nan 8.150 nan 0.000 0.444 20 L N -1.282 119.931 121.223 -0.018 0.000 2.046 20 L HA -0.188 4.153 4.340 0.001 0.000 0.208 20 L C 2.788 179.660 176.870 0.002 0.000 1.077 20 L CA 1.741 56.580 54.840 -0.002 0.000 0.747 20 L CB -0.479 41.580 42.059 -0.001 0.000 0.896 20 L HN 0.402 nan 8.230 nan 0.000 0.432 21 R N 0.900 121.392 120.500 -0.014 0.000 2.075 21 R HA -0.101 4.240 4.340 0.001 0.000 0.232 21 R C 2.096 178.407 176.300 0.017 0.000 1.126 21 R CA 1.502 57.598 56.100 -0.006 0.000 0.963 21 R CB -0.670 29.613 30.300 -0.029 0.000 0.858 21 R HN 0.262 nan 8.270 nan 0.000 0.435 22 L N -0.342 120.872 121.223 -0.016 0.000 2.141 22 L HA -0.117 4.224 4.340 0.001 0.000 0.209 22 L C 2.239 179.211 176.870 0.171 0.000 1.094 22 L CA 0.895 55.746 54.840 0.019 0.000 0.763 22 L CB -0.422 41.497 42.059 -0.233 0.000 0.908 22 L HN 0.042 nan 8.230 nan 0.000 0.437 23 V N 0.147 120.118 119.914 0.095 0.000 2.343 23 V HA -0.308 3.813 4.120 0.001 0.000 0.247 23 V C 2.559 178.711 176.094 0.096 0.000 1.051 23 V CA 1.850 64.215 62.300 0.108 0.000 1.036 23 V CB -0.479 31.383 31.823 0.065 0.000 0.654 23 V HN 0.432 nan 8.190 nan 0.000 0.451 24 K N -0.156 120.286 120.400 0.071 0.000 2.147 24 K HA -0.209 4.111 4.320 0.001 0.000 0.205 24 K C 1.661 178.301 176.600 0.065 0.000 1.049 24 K CA 1.675 57.994 56.287 0.054 0.000 0.936 24 K CB -0.158 32.365 32.500 0.037 0.000 0.722 24 K HN 0.440 nan 8.250 nan 0.000 0.446 25 D N -0.966 119.500 120.400 0.110 0.000 2.312 25 D HA -0.027 4.613 4.640 0.001 0.000 0.211 25 D C 1.061 177.400 176.300 0.065 0.000 0.964 25 D CA 1.315 55.389 54.000 0.124 0.000 0.877 25 D CB 0.524 41.468 40.800 0.241 0.000 0.924 25 D HN 0.540 nan 8.370 nan 0.000 0.515 26 G N -0.586 108.259 108.800 0.074 0.000 2.183 26 G HA2 -0.202 3.759 3.960 0.001 0.000 0.168 26 G HA3 -0.202 3.759 3.960 0.001 0.000 0.168 26 G C 0.044 174.902 174.900 -0.070 0.000 1.008 26 G CA -0.649 44.432 45.100 -0.032 0.000 0.677 26 G HN 0.174 nan 8.290 nan 0.000 0.498 27 F N 1.562 121.507 119.950 -0.008 0.000 2.371 27 F HA 0.689 5.217 4.527 0.001 0.000 0.329 27 F C 0.918 176.726 175.800 0.012 0.000 1.107 27 F CA 0.120 58.114 58.000 -0.011 0.000 1.137 27 F CB 1.454 40.434 39.000 -0.035 0.000 1.214 27 F HN 0.253 nan 8.300 nan 0.000 0.536 28 A N 2.191 125.150 122.820 0.232 0.000 2.290 28 A HA 0.710 5.031 4.320 0.001 0.000 0.310 28 A C -1.004 176.640 177.584 0.101 0.000 1.202 28 A CA -0.522 51.608 52.037 0.155 0.000 0.837 28 A CB 0.528 19.642 19.000 0.190 0.000 1.139 28 A HN 0.531 nan 8.150 nan 0.000 0.509 29 V N 1.311 121.238 119.914 0.022 0.000 2.735 29 V HA 0.693 4.814 4.120 0.001 0.000 0.310 29 V C 0.377 176.450 176.094 -0.035 0.000 1.061 29 V CA -0.499 61.796 62.300 -0.008 0.000 0.913 29 V CB 1.760 33.576 31.823 -0.011 0.000 1.005 29 V HN 1.176 nan 8.190 nan 0.000 0.428 30 A N 5.113 127.925 122.820 -0.013 0.000 2.260 30 A HA 0.728 5.049 4.320 0.001 0.000 0.308 30 A C -0.393 177.197 177.584 0.010 0.000 1.254 30 A CA -0.419 51.621 52.037 0.006 0.000 0.874 30 A CB 0.141 19.177 19.000 0.060 0.000 1.153 30 A HN 0.624 nan 8.150 nan 0.000 0.527 31 I N 3.128 123.701 120.570 0.006 0.000 2.256 31 I HA 0.279 4.450 4.170 0.001 0.000 0.294 31 I C 0.782 176.913 176.117 0.025 0.000 1.127 31 I CA 0.048 61.355 61.300 0.012 0.000 1.247 31 I CB -0.150 37.855 38.000 0.008 0.000 1.460 31 I HN 0.640 nan 8.210 nan 0.000 0.511 32 A N 5.971 128.813 122.820 0.037 0.000 2.274 32 A HA 0.631 4.951 4.320 0.001 0.000 0.309 32 A C -0.202 177.418 177.584 0.061 0.000 1.226 32 A CA -0.314 51.752 52.037 0.050 0.000 0.853 32 A CB 0.956 19.993 19.000 0.061 0.000 1.146 32 A HN 0.683 nan 8.150 nan 0.000 0.518 33 D N 0.742 121.182 120.400 0.067 0.000 2.663 33 D HA 0.095 4.736 4.640 0.001 0.000 0.233 33 D C -0.281 176.089 176.300 0.117 0.000 1.240 33 D CA -0.369 53.688 54.000 0.095 0.000 0.774 33 D CB 1.058 41.903 40.800 0.075 0.000 1.443 33 D HN 0.386 nan 8.370 nan 0.000 0.441 34 Y N 2.726 123.045 120.300 0.032 0.000 2.293 34 Y HA 0.044 4.595 4.550 0.001 0.000 0.291 34 Y C 0.893 176.808 175.900 0.025 0.000 1.137 34 Y CA 1.237 59.356 58.100 0.031 0.000 1.202 34 Y CB 0.083 38.563 38.460 0.034 0.000 0.990 34 Y HN 0.373 nan 8.280 nan 0.000 0.537 35 N N 1.046 119.803 118.700 0.096 0.000 2.415 35 N HA -0.027 4.714 4.740 0.001 0.000 0.250 35 N C 0.484 175.982 175.510 -0.019 0.000 1.127 35 N CA 0.015 53.078 53.050 0.022 0.000 0.945 35 N CB 0.396 38.931 38.487 0.080 0.000 1.196 35 N HN 0.271 nan 8.380 nan 0.000 0.499 36 D N 3.437 123.795 120.400 -0.071 0.000 2.123 36 D HA -0.177 4.464 4.640 0.001 0.000 0.196 36 D C 1.802 178.089 176.300 -0.022 0.000 0.992 36 D CA 1.641 55.611 54.000 -0.051 0.000 0.833 36 D CB 0.187 40.944 40.800 -0.071 0.000 0.954 36 D HN 0.653 nan 8.370 nan 0.000 0.455 37 A N -0.343 122.468 122.820 -0.016 0.000 1.845 37 A HA -0.175 4.145 4.320 0.001 0.000 0.215 37 A C 2.440 180.028 177.584 0.006 0.000 1.195 37 A CA 2.942 54.976 52.037 -0.004 0.000 0.616 37 A CB -1.505 17.494 19.000 -0.000 0.000 0.832 37 A HN 0.455 nan 8.150 nan 0.000 0.443 38 T N -1.950 112.612 114.554 0.013 0.000 2.833 38 T HA 0.077 4.428 4.350 0.001 0.000 0.269 38 T C 1.893 176.603 174.700 0.018 0.000 1.054 38 T CA 1.654 63.766 62.100 0.019 0.000 1.135 38 T CB -0.546 68.339 68.868 0.029 0.000 0.869 38 T HN 0.578 nan 8.240 nan 0.000 0.466 39 A N 2.188 125.018 122.820 0.016 0.000 1.898 39 A HA -0.003 4.318 4.320 0.001 0.000 0.216 39 A C 2.439 180.029 177.584 0.010 0.000 1.181 39 A CA 1.454 53.500 52.037 0.015 0.000 0.620 39 A CB -0.520 18.489 19.000 0.014 0.000 0.819 39 A HN 0.561 nan 8.150 nan 0.000 0.442 40 K N -0.309 120.094 120.400 0.006 0.000 2.148 40 K HA 0.027 4.347 4.320 0.001 0.000 0.204 40 K C 2.252 178.857 176.600 0.008 0.000 1.050 40 K CA 0.941 57.231 56.287 0.005 0.000 0.942 40 K CB -0.257 32.244 32.500 0.002 0.000 0.724 40 K HN 0.432 nan 8.250 nan 0.000 0.446 41 A N 0.983 123.809 122.820 0.009 0.000 1.898 41 A HA -0.099 4.221 4.320 0.001 0.000 0.216 41 A C 2.333 179.924 177.584 0.012 0.000 1.181 41 A CA 1.233 53.277 52.037 0.011 0.000 0.620 41 A CB -0.511 18.496 19.000 0.012 0.000 0.819 41 A HN 0.054 nan 8.150 nan 0.000 0.442 42 V N -0.186 119.736 119.914 0.013 0.000 2.358 42 V HA -0.195 3.926 4.120 0.001 0.000 0.246 42 V C 3.039 179.140 176.094 0.012 0.000 1.047 42 V CA 1.789 64.097 62.300 0.013 0.000 1.035 42 V CB -1.190 30.640 31.823 0.013 0.000 0.658 42 V HN 0.596 nan 8.190 nan 0.000 0.452 43 A N 0.925 123.751 122.820 0.010 0.000 1.902 43 A HA -0.217 4.104 4.320 0.001 0.000 0.217 43 A C 2.568 180.161 177.584 0.016 0.000 1.181 43 A CA 2.331 54.373 52.037 0.009 0.000 0.623 43 A CB -0.795 18.207 19.000 0.004 0.000 0.818 43 A HN 0.682 nan 8.150 nan 0.000 0.443 44 S N -0.111 115.599 115.700 0.016 0.000 2.368 44 S HA -0.243 4.228 4.470 0.001 0.000 0.225 44 S C 1.901 176.514 174.600 0.021 0.000 1.030 44 S CA 1.486 59.697 58.200 0.019 0.000 0.999 44 S CB -0.520 62.689 63.200 0.016 0.000 0.844 44 S HN 0.712 nan 8.310 nan 0.000 0.459 45 E N 1.258 121.469 120.200 0.018 0.000 2.058 45 E HA -0.150 4.201 4.350 0.001 0.000 0.194 45 E C 2.020 178.633 176.600 0.022 0.000 0.997 45 E CA 1.543 57.954 56.400 0.018 0.000 0.801 45 E CB -0.334 29.375 29.700 0.016 0.000 0.746 45 E HN 0.694 nan 8.360 nan 0.000 0.450 46 I N 1.283 121.867 120.570 0.024 0.000 2.179 46 I HA -0.280 3.891 4.170 0.001 0.000 0.242 46 I C 2.227 178.369 176.117 0.043 0.000 1.088 46 I CA 0.938 62.257 61.300 0.032 0.000 1.357 46 I CB -0.422 37.596 38.000 0.030 0.000 1.051 46 I HN 0.175 nan 8.210 nan 0.000 0.409 47 N N 0.689 119.417 118.700 0.046 0.000 2.188 47 N HA -0.190 4.551 4.740 0.001 0.000 0.184 47 N C 1.842 177.378 175.510 0.044 0.000 1.018 47 N CA 1.228 54.314 53.050 0.059 0.000 0.858 47 N CB -0.300 38.225 38.487 0.062 0.000 0.989 47 N HN 0.497 nan 8.380 nan 0.000 0.426 48 Q N 0.212 120.032 119.800 0.033 0.000 2.170 48 Q HA 0.059 4.400 4.340 0.001 0.000 0.203 48 Q C 1.441 177.455 176.000 0.024 0.000 0.976 48 Q CA 1.141 56.959 55.803 0.026 0.000 0.858 48 Q CB -0.016 28.734 28.738 0.021 0.000 0.907 48 Q HN 0.343 nan 8.270 nan 0.000 0.433 49 A N -0.331 122.505 122.820 0.026 0.000 2.238 49 A HA 0.326 4.647 4.320 0.001 0.000 0.208 49 A C 1.383 178.983 177.584 0.026 0.000 1.177 49 A CA 0.763 52.814 52.037 0.024 0.000 0.804 49 A CB -0.129 18.885 19.000 0.023 0.000 0.823 49 A HN 0.450 nan 8.150 nan 0.000 0.482 50 G N -2.188 106.630 108.800 0.031 0.000 2.176 50 G HA2 -0.040 3.921 3.960 0.001 0.000 0.232 50 G HA3 -0.040 3.921 3.960 0.001 0.000 0.232 50 G C 0.746 175.672 174.900 0.044 0.000 0.986 50 G CA 0.184 45.302 45.100 0.030 0.000 0.643 50 G HN 1.308 nan 8.290 nan 0.000 0.522 51 G N -1.015 107.821 108.800 0.060 0.000 2.543 51 G HA2 0.532 4.493 3.960 0.001 0.000 0.290 51 G HA3 0.532 4.493 3.960 0.001 0.000 0.290 51 G C -0.607 174.385 174.900 0.153 0.000 1.310 51 G CA -0.099 45.054 45.100 0.089 0.000 1.025 51 G HN 0.725 nan 8.290 nan 0.000 0.502 52 H N -0.916 118.174 119.070 0.033 0.000 2.860 52 H HA 0.684 5.240 4.556 0.001 0.000 0.312 52 H C -0.353 175.001 175.328 0.044 0.000 0.995 52 H CA -0.035 56.034 56.048 0.036 0.000 1.311 52 H CB 0.724 30.508 29.762 0.036 0.000 1.478 52 H HN 0.683 nan 8.280 nan 0.000 0.508 53 A N 3.603 126.359 122.820 -0.106 0.000 2.594 53 A HA 0.757 5.078 4.320 0.001 0.000 0.291 53 A C -1.492 176.013 177.584 -0.132 0.000 1.105 53 A CA -0.440 51.517 52.037 -0.132 0.000 0.694 53 A CB 1.746 20.728 19.000 -0.030 0.000 1.291 53 A HN 0.620 nan 8.150 nan 0.000 0.410 54 V N -0.096 119.762 119.914 -0.093 0.000 2.851 54 V HA 0.753 4.874 4.120 0.001 0.000 0.307 54 V C -0.312 175.771 176.094 -0.019 0.000 1.129 54 V CA 0.100 62.369 62.300 -0.052 0.000 0.932 54 V CB 1.746 33.534 31.823 -0.059 0.000 1.024 54 V HN 2.055 nan 8.190 nan 0.000 0.426 55 A N 5.407 128.224 122.820 -0.006 0.000 2.309 55 A HA 0.836 5.157 4.320 0.001 0.000 0.298 55 A C -0.874 176.714 177.584 0.006 0.000 1.165 55 A CA -0.413 51.626 52.037 0.002 0.000 0.821 55 A CB 1.288 20.290 19.000 0.003 0.000 1.102 55 A HN 1.254 nan 8.150 nan 0.000 0.500 56 V N 3.217 123.138 119.914 0.012 0.000 2.524 56 V HA 0.287 4.408 4.120 0.001 0.000 0.297 56 V C 0.016 176.119 176.094 0.014 0.000 1.035 56 V CA -0.787 61.522 62.300 0.014 0.000 0.867 56 V CB 1.606 33.444 31.823 0.025 0.000 1.004 56 V HN 0.966 nan 8.190 nan 0.000 0.426 57 K N 3.401 123.801 120.400 -0.001 0.000 2.322 57 K HA 0.685 5.006 4.320 0.001 0.000 0.283 57 K C -1.103 175.501 176.600 0.008 0.000 1.042 57 K CA -0.095 56.182 56.287 -0.016 0.000 0.958 57 K CB 1.417 33.883 32.500 -0.055 0.000 0.984 57 K HN 0.531 nan 8.250 nan 0.000 0.473 58 V N 3.447 123.386 119.914 0.041 0.000 3.023 58 V HA 0.188 4.309 4.120 0.001 0.000 0.294 58 V C -2.093 174.112 176.094 0.185 0.000 1.324 58 V CA -0.882 61.471 62.300 0.089 0.000 0.979 58 V CB 2.086 33.958 31.823 0.083 0.000 1.093 58 V HN 0.931 nan 8.190 nan 0.000 0.434 59 D N 4.362 124.896 120.400 0.223 0.000 2.443 59 D HA 0.277 4.917 4.640 0.001 0.000 0.221 59 D C 1.153 177.576 176.300 0.205 0.000 1.097 59 D CA 0.308 54.490 54.000 0.303 0.000 0.865 59 D CB 1.737 42.735 40.800 0.330 0.000 1.034 59 D HN 0.721 nan 8.370 nan 0.000 0.511 60 V N 2.356 122.378 119.914 0.180 0.000 2.828 60 V HA -0.187 3.933 4.120 0.001 0.000 0.260 60 V C 1.768 178.030 176.094 0.280 0.000 1.101 60 V CA 1.959 64.374 62.300 0.192 0.000 1.123 60 V CB -1.145 30.752 31.823 0.123 0.000 0.704 60 V HN 0.517 nan 8.190 nan 0.000 0.493 61 S N 0.023 115.859 115.700 0.227 0.000 2.481 61 S HA -0.074 4.397 4.470 0.001 0.000 0.231 61 S C 0.751 175.601 174.600 0.417 0.000 0.996 61 S CA 0.770 59.142 58.200 0.286 0.000 0.942 61 S CB -0.629 62.667 63.200 0.161 0.000 0.768 61 S HN 0.751 nan 8.310 nan 0.000 0.520 62 D N 0.880 121.440 120.400 0.266 0.000 2.317 62 D HA 0.333 4.973 4.640 0.001 0.000 0.234 62 D C 1.029 177.283 176.300 -0.076 0.000 1.112 62 D CA -0.641 53.415 54.000 0.093 0.000 0.840 62 D CB 1.013 41.850 40.800 0.062 0.000 1.078 62 D HN 0.068 nan 8.370 nan 0.000 0.486 63 R N 2.928 123.078 120.500 -0.585 0.000 2.083 63 R HA -0.166 4.175 4.340 0.001 0.000 0.237 63 R C 0.694 176.880 176.300 -0.190 0.000 1.137 63 R CA 1.686 57.274 56.100 -0.853 0.000 0.951 63 R CB 0.040 29.487 30.300 -1.423 0.000 0.851 63 R HN 0.587 nan 8.270 nan 0.000 0.434 64 D N 0.212 120.499 120.400 -0.190 0.000 2.144 64 D HA -0.169 4.472 4.640 0.001 0.000 0.199 64 D C 1.973 178.286 176.300 0.022 0.000 0.984 64 D CA 1.165 55.114 54.000 -0.085 0.000 0.834 64 D CB -0.145 40.583 40.800 -0.120 0.000 0.955 64 D HN 0.453 nan 8.370 nan 0.000 0.465 65 Q N 0.242 120.053 119.800 0.019 0.000 2.119 65 Q HA -0.076 4.265 4.340 0.001 0.000 0.201 65 Q C 2.433 178.477 176.000 0.074 0.000 0.972 65 Q CA 0.662 56.495 55.803 0.050 0.000 0.847 65 Q CB 0.158 28.933 28.738 0.063 0.000 0.903 65 Q HN 0.149 nan 8.270 nan 0.000 0.433 66 V N 0.217 120.191 119.914 0.100 0.000 2.307 66 V HA -0.237 3.883 4.120 0.001 0.000 0.245 66 V C 1.842 177.936 176.094 -0.001 0.000 1.045 66 V CA 1.692 64.037 62.300 0.074 0.000 1.024 66 V CB -0.565 31.338 31.823 0.134 0.000 0.651 66 V HN 0.257 nan 8.190 nan 0.000 0.449 67 F N 0.753 120.665 119.950 -0.064 0.000 2.134 67 F HA -0.168 4.360 4.527 0.001 0.000 0.299 67 F C 2.425 178.165 175.800 -0.101 0.000 1.097 67 F CA 1.570 59.508 58.000 -0.102 0.000 1.264 67 F CB -0.768 38.164 39.000 -0.113 0.000 1.001 67 F HN 0.092 nan 8.300 nan 0.000 0.479 68 A N -0.237 122.652 122.820 0.114 0.000 1.933 68 A HA -0.078 4.243 4.320 0.001 0.000 0.218 68 A C 2.384 179.974 177.584 0.009 0.000 1.175 68 A CA 1.699 53.762 52.037 0.043 0.000 0.628 68 A CB -1.273 17.745 19.000 0.031 0.000 0.814 68 A HN 0.319 nan 8.150 nan 0.000 0.444 69 A N -0.577 122.247 122.820 0.007 0.000 1.873 69 A HA 0.007 4.328 4.320 0.001 0.000 0.215 69 A C 2.231 179.799 177.584 -0.026 0.000 1.186 69 A CA 1.748 53.788 52.037 0.004 0.000 0.616 69 A CB -0.985 18.029 19.000 0.024 0.000 0.823 69 A HN 0.379 nan 8.150 nan 0.000 0.442 70 V N 0.349 120.195 119.914 -0.114 0.000 2.343 70 V HA -0.218 3.902 4.120 0.001 0.000 0.247 70 V C 2.589 178.519 176.094 -0.274 0.000 1.051 70 V CA 2.177 64.305 62.300 -0.287 0.000 1.036 70 V CB -0.701 30.768 31.823 -0.590 0.000 0.654 70 V HN 0.508 nan 8.190 nan 0.000 0.451 71 E N -0.274 119.821 120.200 -0.175 0.000 2.106 71 E HA -0.247 4.104 4.350 0.001 0.000 0.192 71 E C 2.177 178.756 176.600 -0.034 0.000 0.984 71 E CA 1.309 57.648 56.400 -0.103 0.000 0.806 71 E CB -0.246 29.427 29.700 -0.045 0.000 0.750 71 E HN 0.736 nan 8.360 nan 0.000 0.458 72 Q N 0.330 120.123 119.800 -0.013 0.000 2.079 72 Q HA -0.112 4.229 4.340 0.001 0.000 0.200 72 Q C 2.054 178.077 176.000 0.038 0.000 0.974 72 Q CA 1.499 57.310 55.803 0.014 0.000 0.840 72 Q CB -0.057 28.689 28.738 0.015 0.000 0.898 72 Q HN 0.195 nan 8.270 nan 0.000 0.430 73 A N 1.152 124.008 122.820 0.059 0.000 1.902 73 A HA -0.213 4.107 4.320 0.001 0.000 0.217 73 A C 2.117 179.802 177.584 0.168 0.000 1.181 73 A CA 1.565 53.674 52.037 0.120 0.000 0.623 73 A CB -0.641 18.486 19.000 0.212 0.000 0.818 73 A HN 0.427 nan 8.150 nan 0.000 0.443 74 R N -0.184 120.415 120.500 0.164 0.000 2.096 74 R HA -0.122 4.218 4.340 0.001 0.000 0.235 74 R C 2.062 178.438 176.300 0.126 0.000 1.127 74 R CA 1.829 58.043 56.100 0.190 0.000 0.968 74 R CB -0.173 30.167 30.300 0.067 0.000 0.861 74 R HN 0.532 nan 8.270 nan 0.000 0.440 75 K N -1.125 119.321 120.400 0.077 0.000 2.076 75 K HA -0.011 4.310 4.320 0.001 0.000 0.204 75 K C 2.024 178.671 176.600 0.078 0.000 1.051 75 K CA 1.712 58.039 56.287 0.067 0.000 0.949 75 K CB 0.028 32.553 32.500 0.042 0.000 0.726 75 K HN 0.145 nan 8.250 nan 0.000 0.443 76 T N 1.845 116.443 114.554 0.074 0.000 2.812 76 T HA -0.013 4.338 4.350 0.001 0.000 0.264 76 T C 1.671 176.441 174.700 0.117 0.000 1.042 76 T CA 0.924 63.071 62.100 0.079 0.000 1.140 76 T CB 0.009 68.906 68.868 0.047 0.000 0.870 76 T HN 0.091 nan 8.240 nan 0.000 0.445 77 L N 0.321 121.609 121.223 0.108 0.000 2.592 77 L HA 0.303 4.644 4.340 0.001 0.000 0.227 77 L C 1.566 178.548 176.870 0.186 0.000 1.127 77 L CA 0.066 54.993 54.840 0.145 0.000 0.884 77 L CB -0.407 41.689 42.059 0.062 0.000 1.065 77 L HN 0.436 nan 8.230 nan 0.000 0.457 78 G N 0.722 109.615 108.800 0.155 0.000 2.298 78 G HA2 -0.008 3.953 3.960 0.001 0.000 0.287 78 G HA3 -0.008 3.953 3.960 0.001 0.000 0.287 78 G C 0.349 175.342 174.900 0.156 0.000 1.075 78 G CA 0.104 45.287 45.100 0.139 0.000 0.960 78 G HN 0.760 nan 8.290 nan 0.000 0.502 79 G N -1.766 107.153 108.800 0.198 0.000 2.352 79 G HA2 0.578 4.539 3.960 0.001 0.000 0.302 79 G HA3 0.578 4.539 3.960 0.001 0.000 0.302 79 G C -1.314 173.808 174.900 0.370 0.000 1.370 79 G CA -0.060 45.193 45.100 0.255 0.000 0.918 79 G HN 1.545 nan 8.290 nan 0.000 0.610 80 F N 1.039 121.142 119.950 0.256 0.000 2.722 80 F HA 0.520 5.048 4.527 0.001 0.000 0.336 80 F C -0.294 175.821 175.800 0.525 0.000 1.216 80 F CA -0.735 57.442 58.000 0.296 0.000 1.065 80 F CB 1.858 40.968 39.000 0.185 0.000 1.325 80 F HN 0.443 nan 8.300 nan 0.000 0.524 81 D N 3.100 123.555 120.400 0.091 0.000 2.457 81 D HA 0.250 4.891 4.640 0.001 0.000 0.254 81 D C -0.586 175.789 176.300 0.125 0.000 1.097 81 D CA 0.670 54.779 54.000 0.181 0.000 0.870 81 D CB 1.892 42.742 40.800 0.083 0.000 1.253 81 D HN 0.131 nan 8.370 nan 0.000 0.500 82 V N 1.836 121.686 119.914 -0.106 0.000 2.851 82 V HA 0.428 4.549 4.120 0.001 0.000 0.307 82 V C -0.928 175.025 176.094 -0.236 0.000 1.129 82 V CA -0.847 61.407 62.300 -0.076 0.000 0.932 82 V CB 3.243 34.961 31.823 -0.175 0.000 1.024 82 V HN -0.008 nan 8.190 nan 0.000 0.426 83 I N 3.802 124.374 120.570 0.004 0.000 2.545 83 I HA 0.685 4.855 4.170 0.001 0.000 0.292 83 I C -1.250 174.891 176.117 0.041 0.000 1.040 83 I CA -0.727 60.601 61.300 0.046 0.000 1.068 83 I CB 2.042 40.171 38.000 0.215 0.000 1.251 83 I HN 0.423 nan 8.210 nan 0.000 0.424 84 V N 6.931 126.862 119.914 0.027 0.000 2.304 84 V HA 0.337 4.458 4.120 0.001 0.000 0.278 84 V C -0.221 175.922 176.094 0.082 0.000 1.018 84 V CA -0.801 61.538 62.300 0.064 0.000 0.814 84 V CB 0.937 32.778 31.823 0.029 0.000 1.021 84 V HN 0.627 nan 8.190 nan 0.000 0.440 85 N N 3.864 122.606 118.700 0.070 0.000 2.739 85 N HA 0.054 4.795 4.740 0.001 0.000 0.266 85 N C 0.867 176.399 175.510 0.037 0.000 1.168 85 N CA 0.133 53.204 53.050 0.036 0.000 1.055 85 N CB 0.591 39.073 38.487 -0.009 0.000 1.393 85 N HN 0.736 nan 8.380 nan 0.000 0.514 86 N N 1.185 119.936 118.700 0.085 0.000 2.432 86 N HA 0.033 4.774 4.740 0.001 0.000 0.174 86 N C 0.299 175.855 175.510 0.077 0.000 1.037 86 N CA -0.137 52.987 53.050 0.124 0.000 0.892 86 N CB 0.255 38.855 38.487 0.188 0.000 1.049 86 N HN 0.387 nan 8.380 nan 0.000 0.442 87 A N -0.295 122.562 122.820 0.061 0.000 2.565 87 A HA 0.492 4.813 4.320 0.001 0.000 0.237 87 A C 0.603 178.208 177.584 0.034 0.000 1.053 87 A CA 0.759 52.828 52.037 0.053 0.000 0.755 87 A CB -0.518 18.516 19.000 0.057 0.000 0.980 87 A HN 0.473 nan 8.150 nan 0.000 0.506 88 G N -0.504 108.321 108.800 0.042 0.000 2.547 88 G HA2 0.641 4.601 3.960 0.001 0.000 0.291 88 G HA3 0.641 4.601 3.960 0.001 0.000 0.291 88 G C -0.947 173.988 174.900 0.057 0.000 1.471 88 G CA 0.106 45.235 45.100 0.048 0.000 0.798 88 G HN 2.001 nan 8.290 nan 0.000 0.504 89 V N -2.657 117.301 119.914 0.073 0.000 2.864 89 V HA 0.972 5.093 4.120 0.001 0.000 0.314 89 V C 0.182 176.324 176.094 0.079 0.000 1.073 89 V CA -0.636 61.689 62.300 0.043 0.000 0.956 89 V CB 1.751 33.584 31.823 0.016 0.000 1.023 89 V HN 2.230 nan 8.190 nan 0.000 0.435 90 A N 3.309 126.085 122.820 -0.073 0.000 3.370 90 A HA 0.715 5.035 4.320 0.001 0.000 0.295 90 A C -2.433 175.014 177.584 -0.228 0.000 1.030 90 A CA -1.077 50.787 52.037 -0.290 0.000 0.883 90 A CB 0.154 18.639 19.000 -0.858 0.000 1.191 90 A HN 0.770 nan 8.150 nan 0.000 0.507 91 P HA 0.292 nan 4.420 nan 0.000 0.277 91 P C 0.222 177.489 177.300 -0.054 0.000 1.240 91 P CA 0.160 63.216 63.100 -0.073 0.000 0.798 91 P CB 1.442 33.130 31.700 -0.020 0.000 0.979 92 S N 0.649 116.303 115.700 -0.076 0.000 2.584 92 S HA 0.485 4.956 4.470 0.001 0.000 0.273 92 S C 0.107 174.714 174.600 0.011 0.000 1.311 92 S CA -0.353 57.827 58.200 -0.032 0.000 1.034 92 S CB 0.004 63.167 63.200 -0.062 0.000 0.939 92 S HN 0.618 nan 8.310 nan 0.000 0.513 93 T N -0.614 113.968 114.554 0.047 0.000 3.103 93 T HA 0.472 4.823 4.350 0.001 0.000 0.352 93 T C -3.234 171.494 174.700 0.046 0.000 1.048 93 T CA -1.715 60.412 62.100 0.045 0.000 1.175 93 T CB 0.669 69.574 68.868 0.061 0.000 1.029 93 T HN 0.378 nan 8.240 nan 0.000 0.498 94 P HA 0.197 nan 4.420 nan 0.000 0.261 94 P C 1.270 178.586 177.300 0.028 0.000 1.183 94 P CA -0.293 62.827 63.100 0.034 0.000 0.761 94 P CB 0.476 32.191 31.700 0.025 0.000 0.785 95 I N 3.236 123.823 120.570 0.028 0.000 2.145 95 I HA -0.327 3.844 4.170 0.001 0.000 0.244 95 I C 2.129 178.252 176.117 0.009 0.000 1.075 95 I CA 1.826 63.137 61.300 0.018 0.000 1.332 95 I CB -0.517 37.491 38.000 0.015 0.000 1.033 95 I HN 0.539 nan 8.210 nan 0.000 0.410 96 E N 0.277 120.482 120.200 0.009 0.000 2.338 96 E HA -0.136 4.215 4.350 0.001 0.000 0.197 96 E C 1.688 178.289 176.600 0.002 0.000 1.007 96 E CA 1.272 57.674 56.400 0.004 0.000 0.849 96 E CB -0.184 29.518 29.700 0.004 0.000 0.774 96 E HN 0.354 nan 8.360 nan 0.000 0.506 97 S N 0.507 116.210 115.700 0.005 0.000 2.540 97 S HA 0.228 4.699 4.470 0.001 0.000 0.218 97 S C 0.727 175.328 174.600 0.002 0.000 0.977 97 S CA -0.462 57.739 58.200 0.003 0.000 0.918 97 S CB 0.020 63.223 63.200 0.005 0.000 0.806 97 S HN 0.177 nan 8.310 nan 0.000 0.496 98 I N 3.614 124.186 120.570 0.003 0.000 2.752 98 I HA 0.013 4.183 4.170 0.001 0.000 0.289 98 I C 0.914 177.026 176.117 -0.009 0.000 1.197 98 I CA 0.284 61.584 61.300 0.000 0.000 1.432 98 I CB 0.446 38.446 38.000 -0.002 0.000 1.359 98 I HN 0.180 nan 8.210 nan 0.000 0.571 99 T N 2.672 117.220 114.554 -0.010 0.000 2.930 99 T HA 0.420 4.771 4.350 0.001 0.000 0.290 99 T C -2.135 172.551 174.700 -0.024 0.000 1.052 99 T CA -1.943 60.148 62.100 -0.015 0.000 1.017 99 T CB 2.011 70.874 68.868 -0.009 0.000 1.137 99 T HN 0.209 nan 8.240 nan 0.000 0.511 100 P HA -0.026 nan 4.420 nan 0.000 0.216 100 P C 1.139 178.423 177.300 -0.027 0.000 1.150 100 P CA 0.986 64.063 63.100 -0.037 0.000 0.837 100 P CB 0.092 31.774 31.700 -0.030 0.000 0.786 101 E N -0.640 119.552 120.200 -0.013 0.000 2.077 101 E HA -0.145 4.206 4.350 0.001 0.000 0.193 101 E C 1.984 178.587 176.600 0.004 0.000 0.989 101 E CA 0.999 57.397 56.400 -0.003 0.000 0.800 101 E CB -0.922 28.777 29.700 -0.000 0.000 0.746 101 E HN 0.253 nan 8.360 nan 0.000 0.452 102 I N 0.003 120.575 120.570 0.004 0.000 2.226 102 I HA -0.252 3.919 4.170 0.001 0.000 0.245 102 I C 2.056 178.195 176.117 0.036 0.000 1.100 102 I CA 0.750 62.062 61.300 0.020 0.000 1.374 102 I CB -0.248 37.764 38.000 0.019 0.000 1.057 102 I HN 0.016 nan 8.210 nan 0.000 0.413 103 V N 0.794 120.707 119.914 -0.002 0.000 2.295 103 V HA -0.297 3.824 4.120 0.001 0.000 0.246 103 V C 2.093 178.188 176.094 0.001 0.000 1.049 103 V CA 2.000 64.272 62.300 -0.046 0.000 1.024 103 V CB -0.705 31.003 31.823 -0.192 0.000 0.648 103 V HN 0.397 nan 8.190 nan 0.000 0.447 104 D N -0.056 120.340 120.400 -0.006 0.000 2.117 104 D HA -0.192 4.448 4.640 0.001 0.000 0.197 104 D C 2.138 178.483 176.300 0.076 0.000 0.987 104 D CA 1.571 55.590 54.000 0.032 0.000 0.829 104 D CB -0.240 40.571 40.800 0.017 0.000 0.961 104 D HN 0.456 nan 8.370 nan 0.000 0.460 105 K N 0.819 121.255 120.400 0.060 0.000 2.009 105 K HA -0.130 4.191 4.320 0.001 0.000 0.210 105 K C 2.021 178.667 176.600 0.078 0.000 1.049 105 K CA 1.129 57.447 56.287 0.052 0.000 0.929 105 K CB -0.051 32.467 32.500 0.030 0.000 0.714 105 K HN -0.060 nan 8.250 nan 0.000 0.440 106 V N 0.424 120.415 119.914 0.128 0.000 2.307 106 V HA -0.221 3.899 4.120 0.001 0.000 0.245 106 V C 2.119 178.297 176.094 0.140 0.000 1.045 106 V CA 1.626 64.016 62.300 0.150 0.000 1.024 106 V CB -0.653 31.301 31.823 0.218 0.000 0.651 106 V HN 0.302 nan 8.190 nan 0.000 0.449 107 Y N 0.891 121.185 120.300 -0.011 0.000 2.293 107 Y HA -0.085 4.466 4.550 0.001 0.000 0.291 107 Y C 2.530 178.401 175.900 -0.048 0.000 1.137 107 Y CA 1.020 59.098 58.100 -0.036 0.000 1.202 107 Y CB -0.581 37.858 38.460 -0.034 0.000 0.990 107 Y HN 0.298 nan 8.280 nan 0.000 0.537 108 N N -0.032 118.746 118.700 0.130 0.000 2.244 108 N HA -0.126 4.615 4.740 0.001 0.000 0.183 108 N C 1.802 177.330 175.510 0.030 0.000 1.016 108 N CA 1.382 54.480 53.050 0.082 0.000 0.866 108 N CB -0.238 38.310 38.487 0.101 0.000 0.980 108 N HN 0.356 nan 8.380 nan 0.000 0.430 109 I N 0.531 121.109 120.570 0.014 0.000 2.385 109 I HA -0.102 4.069 4.170 0.001 0.000 0.244 109 I C 1.350 177.431 176.117 -0.061 0.000 1.089 109 I CA 0.634 61.928 61.300 -0.010 0.000 1.410 109 I CB -0.127 37.867 38.000 -0.010 0.000 1.117 109 I HN -0.024 nan 8.210 nan 0.000 0.429 110 N N 0.400 119.048 118.700 -0.087 0.000 2.188 110 N HA -0.092 4.648 4.740 0.001 0.000 0.184 110 N C 1.652 177.022 175.510 -0.233 0.000 1.018 110 N CA 1.111 54.069 53.050 -0.154 0.000 0.858 110 N CB -0.150 38.226 38.487 -0.186 0.000 0.989 110 N HN 0.157 nan 8.380 nan 0.000 0.426 111 V N 0.496 120.250 119.914 -0.267 0.000 2.599 111 V HA 0.047 4.168 4.120 0.001 0.000 0.237 111 V C 1.920 177.800 176.094 -0.357 0.000 1.081 111 V CA 0.780 62.902 62.300 -0.297 0.000 1.107 111 V CB -0.271 31.377 31.823 -0.291 0.000 0.808 111 V HN 0.098 nan 8.190 nan 0.000 0.486 112 K N 0.865 121.034 120.400 -0.385 0.000 2.103 112 K HA -0.119 4.201 4.320 0.001 0.000 0.207 112 K C 2.171 178.148 176.600 -1.038 0.000 1.048 112 K CA 1.561 57.362 56.287 -0.810 0.000 0.930 112 K CB -0.667 31.550 32.500 -0.471 0.000 0.716 112 K HN 0.532 nan 8.250 nan 0.000 0.444 113 G N 0.964 109.499 108.800 -0.442 0.000 2.440 113 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 113 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 113 G C 1.555 176.335 174.900 -0.201 0.000 1.154 113 G CA 0.806 45.785 45.100 -0.203 0.000 0.767 113 G HN 0.111 nan 8.290 nan 0.000 0.552 114 V N 1.122 120.889 119.914 -0.245 0.000 2.358 114 V HA -0.122 3.999 4.120 0.001 0.000 0.246 114 V C 2.793 178.772 176.094 -0.191 0.000 1.047 114 V CA 1.446 63.638 62.300 -0.180 0.000 1.035 114 V CB -0.350 31.362 31.823 -0.184 0.000 0.658 114 V HN 0.405 nan 8.190 nan 0.000 0.452 115 I N -1.053 119.306 120.570 -0.351 0.000 2.163 115 I HA -0.294 3.877 4.170 0.001 0.000 0.243 115 I C 2.486 178.596 176.117 -0.013 0.000 1.085 115 I CA 2.216 63.343 61.300 -0.287 0.000 1.347 115 I CB -0.442 37.217 38.000 -0.569 0.000 1.044 115 I HN 0.377 nan 8.210 nan 0.000 0.408 116 W N 0.761 122.066 121.300 0.008 0.000 2.363 116 W HA -0.113 4.548 4.660 0.001 0.000 0.296 116 W C 2.611 179.050 176.519 -0.134 0.000 1.212 116 W CA 0.323 57.672 57.345 0.006 0.000 1.260 116 W CB -0.842 28.646 29.460 0.046 0.000 1.131 116 W HN 0.146 nan 8.180 nan 0.000 0.530 117 G N 1.113 109.966 108.800 0.088 0.000 2.418 117 G HA2 -0.244 3.717 3.960 0.001 0.000 0.217 117 G HA3 -0.244 3.717 3.960 0.001 0.000 0.217 117 G C 1.351 176.204 174.900 -0.079 0.000 1.158 117 G CA 1.168 46.251 45.100 -0.027 0.000 0.771 117 G HN 0.212 nan 8.290 nan 0.000 0.545 118 I N 0.306 120.855 120.570 -0.034 0.000 2.142 118 I HA -0.241 3.930 4.170 0.001 0.000 0.240 118 I C 3.082 179.165 176.117 -0.057 0.000 1.078 118 I CA 1.359 62.645 61.300 -0.024 0.000 1.343 118 I CB -0.336 37.666 38.000 0.004 0.000 1.046 118 I HN 0.240 nan 8.210 nan 0.000 0.405 119 Q N 0.592 120.385 119.800 -0.012 0.000 2.061 119 Q HA -0.220 4.120 4.340 0.001 0.000 0.204 119 Q C 2.466 178.287 176.000 -0.297 0.000 0.984 119 Q CA 1.864 57.676 55.803 0.014 0.000 0.846 119 Q CB -0.369 28.544 28.738 0.292 0.000 0.902 119 Q HN 0.595 nan 8.270 nan 0.000 0.421 120 A N 1.150 123.492 122.820 -0.798 0.000 1.902 120 A HA -0.122 4.198 4.320 0.001 0.000 0.217 120 A C 2.313 179.464 177.584 -0.722 0.000 1.181 120 A CA 1.619 52.911 52.037 -1.241 0.000 0.623 120 A CB -0.777 17.501 19.000 -1.204 0.000 0.818 120 A HN 0.404 nan 8.150 nan 0.000 0.443 121 A N -0.582 121.904 122.820 -0.557 0.000 1.898 121 A HA 0.013 4.334 4.320 0.001 0.000 0.216 121 A C 2.219 179.307 177.584 -0.828 0.000 1.181 121 A CA 1.703 53.319 52.037 -0.702 0.000 0.620 121 A CB -0.953 17.807 19.000 -0.401 0.000 0.819 121 A HN 0.382 nan 8.150 nan 0.000 0.442 122 V N 0.397 120.101 119.914 -0.351 0.000 2.332 122 V HA -0.283 3.838 4.120 0.001 0.000 0.248 122 V C 2.480 178.532 176.094 -0.069 0.000 1.055 122 V CA 2.317 64.569 62.300 -0.079 0.000 1.038 122 V CB -0.784 31.058 31.823 0.033 0.000 0.651 122 V HN 0.607 nan 8.190 nan 0.000 0.450 123 E N 0.051 120.181 120.200 -0.116 0.000 2.072 123 E HA -0.169 4.181 4.350 0.001 0.000 0.191 123 E C 2.361 178.896 176.600 -0.108 0.000 0.985 123 E CA 1.280 57.654 56.400 -0.042 0.000 0.801 123 E CB -0.284 29.456 29.700 0.068 0.000 0.750 123 E HN 0.600 nan 8.360 nan 0.000 0.452 124 A N 1.076 123.721 122.820 -0.291 0.000 1.902 124 A HA -0.150 4.171 4.320 0.001 0.000 0.217 124 A C 1.994 179.560 177.584 -0.030 0.000 1.181 124 A CA 1.076 52.939 52.037 -0.290 0.000 0.623 124 A CB -0.926 17.631 19.000 -0.738 0.000 0.818 124 A HN 0.199 nan 8.150 nan 0.000 0.443 125 F N -0.108 119.848 119.950 0.010 0.000 2.102 125 F HA -0.194 4.334 4.527 0.001 0.000 0.298 125 F C 2.472 178.188 175.800 -0.139 0.000 1.105 125 F CA 1.487 59.467 58.000 -0.033 0.000 1.239 125 F CB -0.112 38.939 39.000 0.084 0.000 0.991 125 F HN 0.198 nan 8.300 nan 0.000 0.474 126 K N 1.270 121.750 120.400 0.133 0.000 2.063 126 K HA -0.206 4.115 4.320 0.001 0.000 0.208 126 K C 1.823 178.427 176.600 0.005 0.000 1.048 126 K CA 1.523 57.843 56.287 0.056 0.000 0.928 126 K CB -0.112 32.422 32.500 0.057 0.000 0.713 126 K HN 0.173 nan 8.250 nan 0.000 0.442 127 K N 0.114 120.512 120.400 -0.003 0.000 2.283 127 K HA -0.084 4.237 4.320 0.001 0.000 0.202 127 K C 1.680 178.266 176.600 -0.024 0.000 1.048 127 K CA 0.885 57.166 56.287 -0.010 0.000 0.948 127 K CB 0.158 32.650 32.500 -0.013 0.000 0.742 127 K HN 0.175 nan 8.250 nan 0.000 0.458 128 E N -0.462 119.692 120.200 -0.077 0.000 2.442 128 E HA -0.001 4.350 4.350 0.001 0.000 0.195 128 E C 0.930 177.416 176.600 -0.190 0.000 1.030 128 E CA 0.545 56.860 56.400 -0.143 0.000 0.869 128 E CB 0.625 30.163 29.700 -0.270 0.000 0.857 128 E HN 0.446 nan 8.360 nan 0.000 0.505 129 G N 2.231 110.935 108.800 -0.160 0.000 2.149 129 G HA2 -0.246 3.715 3.960 0.001 0.000 0.235 129 G HA3 -0.246 3.715 3.960 0.001 0.000 0.235 129 G C -0.013 174.895 174.900 0.013 0.000 1.018 129 G CA 0.890 45.961 45.100 -0.048 0.000 0.728 129 G HN 0.533 nan 8.290 nan 0.000 0.508 130 H N -3.481 115.635 119.070 0.075 0.000 2.950 130 H HA 0.774 5.331 4.556 0.001 0.000 0.272 130 H C 0.787 176.105 175.328 -0.016 0.000 1.495 130 H CA -0.084 55.977 56.048 0.021 0.000 1.183 130 H CB 0.450 30.209 29.762 -0.005 0.000 1.867 130 H HN 0.693 nan 8.280 nan 0.000 0.597 131 G N -1.534 107.376 108.800 0.182 0.000 2.582 131 G HA2 0.596 4.557 3.960 0.001 0.000 0.232 131 G HA3 0.596 4.557 3.960 0.001 0.000 0.232 131 G C -0.056 174.563 174.900 -0.469 0.000 1.458 131 G CA -0.442 44.622 45.100 -0.060 0.000 1.062 131 G HN 1.186 nan 8.290 nan 0.000 0.566 132 G N -1.978 106.403 108.800 -0.698 0.000 2.320 132 G HA2 0.497 4.457 3.960 0.001 0.000 0.296 132 G HA3 0.497 4.457 3.960 0.001 0.000 0.296 132 G C -1.797 172.834 174.900 -0.449 0.000 1.306 132 G CA -0.865 43.557 45.100 -1.130 0.000 0.836 132 G HN 0.546 nan 8.290 nan 0.000 0.517 133 K N 0.020 120.316 120.400 -0.173 0.000 2.376 133 K HA 0.632 4.953 4.320 0.001 0.000 0.257 133 K C -0.832 175.888 176.600 0.200 0.000 0.939 133 K CA -0.548 55.758 56.287 0.031 0.000 0.809 133 K CB 2.520 35.010 32.500 -0.016 0.000 1.121 133 K HN 0.348 nan 8.250 nan 0.000 0.425 134 I N 4.692 125.366 120.570 0.174 0.000 2.378 134 I HA 0.402 4.572 4.170 0.001 0.000 0.291 134 I C -0.503 175.666 176.117 0.088 0.000 0.992 134 I CA -0.784 60.613 61.300 0.161 0.000 1.154 134 I CB 1.197 39.290 38.000 0.156 0.000 1.315 134 I HN 0.418 nan 8.210 nan 0.000 0.448 135 I N 6.346 126.966 120.570 0.083 0.000 2.439 135 I HA 0.339 4.509 4.170 0.001 0.000 0.285 135 I C -0.718 175.458 176.117 0.097 0.000 1.021 135 I CA -0.655 60.706 61.300 0.102 0.000 1.091 135 I CB 1.441 39.517 38.000 0.127 0.000 1.242 135 I HN 0.506 nan 8.210 nan 0.000 0.439 136 N N 4.580 123.282 118.700 0.003 0.000 2.405 136 N HA 0.538 5.279 4.740 0.001 0.000 0.299 136 N C -0.411 174.807 175.510 -0.487 0.000 1.075 136 N CA -0.560 52.405 53.050 -0.141 0.000 0.884 136 N CB 2.389 40.788 38.487 -0.146 0.000 1.194 136 N HN 0.625 nan 8.380 nan 0.000 0.491 137 A N 0.862 123.330 122.820 -0.587 0.000 2.350 137 A HA 0.338 4.659 4.320 0.001 0.000 0.293 137 A C 0.512 177.764 177.584 -0.552 0.000 1.231 137 A CA -0.443 50.988 52.037 -1.010 0.000 0.883 137 A CB -0.311 18.428 19.000 -0.435 0.000 1.133 137 A HN 0.788 nan 8.150 nan 0.000 0.533 138 C N 1.936 120.915 119.300 -0.535 0.000 3.036 138 C HA 0.962 5.423 4.460 0.001 0.000 0.227 138 C C 0.696 175.577 174.990 -0.181 0.000 2.998 138 C CA 0.742 59.573 59.018 -0.311 0.000 1.926 138 C CB 1.383 28.961 27.740 -0.271 0.000 3.074 138 C HN 1.291 nan 8.230 nan 0.000 0.408 139 S N -1.502 114.134 115.700 -0.106 0.000 2.633 139 S HA 0.257 4.728 4.470 0.001 0.000 0.271 139 S C -0.313 174.320 174.600 0.055 0.000 1.112 139 S CA 0.348 58.559 58.200 0.019 0.000 0.828 139 S CB 0.690 63.940 63.200 0.083 0.000 1.086 139 S HN 0.787 nan 8.310 nan 0.000 0.461 140 Q N 1.904 121.764 119.800 0.100 0.000 2.291 140 Q HA 0.224 4.564 4.340 0.001 0.000 0.206 140 Q C 1.625 177.692 176.000 0.113 0.000 0.976 140 Q CA 2.035 57.905 55.803 0.111 0.000 0.875 140 Q CB -0.604 28.174 28.738 0.068 0.000 0.927 140 Q HN 0.836 nan 8.270 nan 0.000 0.450 141 A N 0.753 123.651 122.820 0.130 0.000 2.206 141 A HA 0.250 4.571 4.320 0.001 0.000 0.211 141 A C 1.992 179.622 177.584 0.076 0.000 1.158 141 A CA 0.730 52.874 52.037 0.178 0.000 0.761 141 A CB -0.641 18.535 19.000 0.293 0.000 0.801 141 A HN 0.509 nan 8.150 nan 0.000 0.473 142 G N -2.539 106.157 108.800 -0.172 0.000 3.088 142 G HA2 0.221 4.182 3.960 0.001 0.000 0.217 142 G HA3 0.221 4.182 3.960 0.001 0.000 0.217 142 G C 0.968 175.088 174.900 -1.301 0.000 1.159 142 G CA 0.432 45.185 45.100 -0.578 0.000 0.760 142 G HN 0.668 nan 8.290 nan 0.000 0.550 143 H N -1.718 116.939 119.070 -0.688 0.000 2.594 143 H HA 0.381 4.938 4.556 0.001 0.000 0.274 143 H C -0.165 175.054 175.328 -0.182 0.000 0.982 143 H CA 0.198 55.916 56.048 -0.550 0.000 1.228 143 H CB 1.537 31.164 29.762 -0.226 0.000 1.447 143 H HN 0.089 nan 8.280 nan 0.000 0.485 144 V N 1.151 121.177 119.914 0.186 0.000 2.569 144 V HA 0.403 4.524 4.120 0.001 0.000 0.301 144 V C 0.287 176.609 176.094 0.381 0.000 1.044 144 V CA -1.001 61.492 62.300 0.322 0.000 0.874 144 V CB 1.521 33.439 31.823 0.157 0.000 1.002 144 V HN 0.441 nan 8.190 nan 0.000 0.424 145 G N 3.455 112.478 108.800 0.370 0.000 2.272 145 G HA2 0.086 4.046 3.960 0.001 0.000 0.247 145 G HA3 0.086 4.046 3.960 0.001 0.000 0.247 145 G C -0.085 174.921 174.900 0.177 0.000 1.272 145 G CA -0.013 45.221 45.100 0.223 0.000 0.921 145 G HN 0.738 nan 8.290 nan 0.000 0.495 146 N N 2.917 121.750 118.700 0.222 0.000 2.509 146 N HA 0.306 5.047 4.740 0.001 0.000 0.287 146 N C -2.278 173.351 175.510 0.199 0.000 1.121 146 N CA -1.157 52.033 53.050 0.234 0.000 0.977 146 N CB 1.926 40.666 38.487 0.423 0.000 1.167 146 N HN 0.344 nan 8.380 nan 0.000 0.476 147 P HA 0.050 nan 4.420 nan 0.000 0.271 147 P C -0.378 177.057 177.300 0.224 0.000 1.218 147 P CA 0.318 63.483 63.100 0.107 0.000 0.780 147 P CB 0.749 32.446 31.700 -0.005 0.000 0.901 148 E N 0.094 120.393 120.200 0.165 0.000 3.799 148 E HA -0.198 4.152 4.350 0.001 0.000 0.320 148 E C 0.113 176.812 176.600 0.165 0.000 0.760 148 E CA 0.991 57.488 56.400 0.162 0.000 1.153 148 E CB -1.876 27.944 29.700 0.199 0.000 1.589 148 E HN 0.548 nan 8.360 nan 0.000 0.448 149 L N -0.437 120.910 121.223 0.206 0.000 3.096 149 L HA 0.455 4.796 4.340 0.001 0.000 0.272 149 L C 1.723 178.719 176.870 0.210 0.000 1.311 149 L CA 0.304 55.282 54.840 0.230 0.000 0.943 149 L CB 0.537 42.797 42.059 0.335 0.000 1.348 149 L HN 0.108 nan 8.230 nan 0.000 0.562 150 A N 0.210 123.115 122.820 0.141 0.000 1.873 150 A HA -0.153 4.168 4.320 0.001 0.000 0.218 150 A C 2.120 179.779 177.584 0.125 0.000 1.193 150 A CA 2.206 54.304 52.037 0.101 0.000 0.629 150 A CB -0.410 18.627 19.000 0.062 0.000 0.826 150 A HN 0.239 nan 8.150 nan 0.000 0.447 151 V N -1.499 118.507 119.914 0.153 0.000 2.295 151 V HA -0.265 3.856 4.120 0.001 0.000 0.246 151 V C 2.380 178.619 176.094 0.241 0.000 1.049 151 V CA 2.138 64.568 62.300 0.217 0.000 1.024 151 V CB -1.113 30.827 31.823 0.194 0.000 0.648 151 V HN 0.689 nan 8.190 nan 0.000 0.447 152 Y N 1.450 121.810 120.300 0.100 0.000 2.114 152 Y HA -0.236 4.315 4.550 0.001 0.000 0.284 152 Y C 2.795 178.738 175.900 0.072 0.000 1.143 152 Y CA 1.837 59.975 58.100 0.063 0.000 1.135 152 Y CB -0.519 37.977 38.460 0.061 0.000 0.980 152 Y HN 0.186 nan 8.280 nan 0.000 0.499 153 S N -0.048 115.696 115.700 0.073 0.000 2.353 153 S HA -0.263 4.208 4.470 0.001 0.000 0.222 153 S C 2.241 176.883 174.600 0.070 0.000 1.035 153 S CA 1.915 60.151 58.200 0.059 0.000 1.025 153 S CB -0.895 62.419 63.200 0.191 0.000 0.902 153 S HN 0.736 nan 8.310 nan 0.000 0.440 154 S N 2.176 117.897 115.700 0.035 0.000 2.383 154 S HA -0.147 4.324 4.470 0.001 0.000 0.229 154 S C 2.041 176.616 174.600 -0.042 0.000 1.030 154 S CA 1.457 59.672 58.200 0.025 0.000 1.002 154 S CB -0.821 62.438 63.200 0.099 0.000 0.829 154 S HN 0.648 nan 8.310 nan 0.000 0.467 155 S N 1.981 117.530 115.700 -0.253 0.000 2.383 155 S HA 0.013 4.484 4.470 0.001 0.000 0.227 155 S C 1.823 176.171 174.600 -0.421 0.000 1.026 155 S CA 0.579 58.393 58.200 -0.644 0.000 0.981 155 S CB -0.353 62.416 63.200 -0.719 0.000 0.818 155 S HN 0.325 nan 8.310 nan 0.000 0.472 156 K N 0.475 120.653 120.400 -0.370 0.000 2.228 156 K HA 0.220 4.541 4.320 0.001 0.000 0.202 156 K C 1.568 178.033 176.600 -0.224 0.000 1.051 156 K CA 0.559 56.638 56.287 -0.346 0.000 0.960 156 K CB -0.736 31.493 32.500 -0.452 0.000 0.743 156 K HN 0.467 nan 8.250 nan 0.000 0.458 157 F N 1.505 121.299 119.950 -0.260 0.000 2.146 157 F HA -0.155 4.373 4.527 0.001 0.000 0.298 157 F C 2.364 178.051 175.800 -0.189 0.000 1.096 157 F CA 1.278 59.157 58.000 -0.201 0.000 1.275 157 F CB -0.541 38.380 39.000 -0.130 0.000 1.008 157 F HN 0.002 nan 8.300 nan 0.000 0.480 158 A N -0.378 122.439 122.820 -0.004 0.000 1.902 158 A HA -0.147 4.173 4.320 0.001 0.000 0.217 158 A C 2.346 179.848 177.584 -0.136 0.000 1.181 158 A CA 1.889 53.882 52.037 -0.074 0.000 0.623 158 A CB -1.245 17.673 19.000 -0.137 0.000 0.818 158 A HN 0.179 nan 8.150 nan 0.000 0.443 159 V N -0.206 119.589 119.914 -0.199 0.000 2.407 159 V HA -0.251 3.869 4.120 0.001 0.000 0.248 159 V C 2.631 178.613 176.094 -0.186 0.000 1.055 159 V CA 2.328 64.504 62.300 -0.207 0.000 1.049 159 V CB -0.779 30.896 31.823 -0.246 0.000 0.662 159 V HN 0.666 nan 8.190 nan 0.000 0.455 160 R N 0.172 120.543 120.500 -0.215 0.000 2.092 160 R HA -0.083 4.257 4.340 0.001 0.000 0.231 160 R C 2.350 178.564 176.300 -0.143 0.000 1.119 160 R CA 1.503 57.470 56.100 -0.222 0.000 0.970 160 R CB -0.691 29.391 30.300 -0.364 0.000 0.864 160 R HN 0.522 nan 8.270 nan 0.000 0.440 161 G N 0.868 109.605 108.800 -0.105 0.000 2.421 161 G HA2 -0.240 3.721 3.960 0.001 0.000 0.216 161 G HA3 -0.240 3.721 3.960 0.001 0.000 0.216 161 G C 1.395 176.260 174.900 -0.058 0.000 1.171 161 G CA 0.755 45.819 45.100 -0.059 0.000 0.775 161 G HN 0.237 nan 8.290 nan 0.000 0.543 162 L N 0.418 121.596 121.223 -0.075 0.000 2.046 162 L HA -0.096 4.244 4.340 0.001 0.000 0.208 162 L C 3.200 180.035 176.870 -0.059 0.000 1.077 162 L CA 1.548 56.346 54.840 -0.069 0.000 0.747 162 L CB -0.864 41.136 42.059 -0.098 0.000 0.896 162 L HN 0.173 nan 8.230 nan 0.000 0.432 163 T N -0.845 113.664 114.554 -0.075 0.000 2.684 163 T HA -0.249 4.102 4.350 0.001 0.000 0.267 163 T C 1.914 176.591 174.700 -0.040 0.000 1.036 163 T CA 1.448 63.513 62.100 -0.059 0.000 1.148 163 T CB -0.176 68.644 68.868 -0.080 0.000 0.863 163 T HN 0.397 nan 8.240 nan 0.000 0.436 164 Q N 0.153 119.926 119.800 -0.045 0.000 2.046 164 Q HA -0.070 4.271 4.340 0.001 0.000 0.200 164 Q C 2.721 178.710 176.000 -0.019 0.000 0.975 164 Q CA 1.489 57.273 55.803 -0.030 0.000 0.836 164 Q CB -0.367 28.351 28.738 -0.033 0.000 0.896 164 Q HN 0.411 nan 8.270 nan 0.000 0.428 165 T N 1.014 115.558 114.554 -0.018 0.000 2.746 165 T HA -0.158 4.192 4.350 0.001 0.000 0.267 165 T C 1.909 176.609 174.700 -0.000 0.000 1.039 165 T CA 1.243 63.339 62.100 -0.007 0.000 1.142 165 T CB -0.314 68.550 68.868 -0.006 0.000 0.866 165 T HN 0.396 nan 8.240 nan 0.000 0.444 166 A N 1.449 124.268 122.820 -0.002 0.000 1.908 166 A HA 0.088 4.409 4.320 0.001 0.000 0.218 166 A C 2.641 180.235 177.584 0.017 0.000 1.181 166 A CA 1.935 53.979 52.037 0.012 0.000 0.627 166 A CB -1.116 17.890 19.000 0.011 0.000 0.818 166 A HN 0.513 nan 8.150 nan 0.000 0.445 167 A N -0.133 122.690 122.820 0.005 0.000 1.908 167 A HA -0.192 4.128 4.320 0.001 0.000 0.218 167 A C 2.268 179.852 177.584 -0.000 0.000 1.181 167 A CA 1.662 53.700 52.037 0.001 0.000 0.627 167 A CB -0.442 18.550 19.000 -0.013 0.000 0.818 167 A HN 0.590 nan 8.150 nan 0.000 0.445 168 R N -0.593 119.906 120.500 -0.001 0.000 2.062 168 R HA -0.066 4.275 4.340 0.001 0.000 0.229 168 R C 1.520 177.826 176.300 0.010 0.000 1.128 168 R CA 1.349 57.449 56.100 -0.000 0.000 0.960 168 R CB -0.392 29.908 30.300 -0.001 0.000 0.855 168 R HN 0.405 nan 8.270 nan 0.000 0.432 169 D N 0.618 121.027 120.400 0.016 0.000 2.178 169 D HA -0.064 4.577 4.640 0.001 0.000 0.202 169 D C 1.600 177.921 176.300 0.035 0.000 0.974 169 D CA 1.033 55.048 54.000 0.025 0.000 0.841 169 D CB 0.142 40.959 40.800 0.029 0.000 0.953 169 D HN 0.190 nan 8.370 nan 0.000 0.478 170 L N -0.101 121.146 121.223 0.040 0.000 2.607 170 L HA 0.297 4.638 4.340 0.001 0.000 0.228 170 L C 2.178 179.077 176.870 0.048 0.000 1.123 170 L CA -0.041 54.833 54.840 0.057 0.000 0.890 170 L CB -0.013 42.094 42.059 0.080 0.000 1.103 170 L HN -0.103 nan 8.230 nan 0.000 0.468 171 A N 1.507 124.343 122.820 0.028 0.000 1.917 171 A HA -0.133 4.187 4.320 0.001 0.000 0.219 171 A C -0.044 177.554 177.584 0.023 0.000 1.182 171 A CA 1.675 53.722 52.037 0.016 0.000 0.633 171 A CB -1.608 17.392 19.000 -0.000 0.000 0.819 171 A HN 0.273 nan 8.150 nan 0.000 0.448 172 P HA -0.087 nan 4.420 nan 0.000 0.221 172 P C 0.874 178.197 177.300 0.039 0.000 1.145 172 P CA 0.769 63.888 63.100 0.031 0.000 0.795 172 P CB -0.080 31.639 31.700 0.031 0.000 0.775 173 L N -2.452 118.802 121.223 0.051 0.000 2.612 173 L HA 0.268 4.609 4.340 0.001 0.000 0.230 173 L C 1.271 178.175 176.870 0.056 0.000 1.140 173 L CA 0.419 55.299 54.840 0.066 0.000 0.896 173 L CB -0.954 41.163 42.059 0.096 0.000 1.065 173 L HN 0.093 nan 8.230 nan 0.000 0.447 174 G N 1.269 110.090 108.800 0.034 0.000 2.176 174 G HA2 -0.281 3.680 3.960 0.001 0.000 0.252 174 G HA3 -0.281 3.680 3.960 0.001 0.000 0.252 174 G C 0.034 174.924 174.900 -0.018 0.000 1.024 174 G CA -0.019 45.087 45.100 0.010 0.000 0.755 174 G HN 0.337 nan 8.290 nan 0.000 0.507 175 I N 1.327 121.905 120.570 0.014 0.000 2.441 175 I HA 0.531 4.702 4.170 0.001 0.000 0.295 175 I C 0.777 176.906 176.117 0.020 0.000 0.994 175 I CA -0.417 60.895 61.300 0.019 0.000 1.144 175 I CB 2.018 40.102 38.000 0.139 0.000 1.314 175 I HN 0.247 nan 8.210 nan 0.000 0.445 176 T N 2.758 117.315 114.554 0.006 0.000 2.918 176 T HA 0.771 5.122 4.350 0.001 0.000 0.286 176 T C -0.581 174.138 174.700 0.030 0.000 1.026 176 T CA -0.745 61.355 62.100 0.000 0.000 1.031 176 T CB 1.991 70.842 68.868 -0.028 0.000 1.046 176 T HN 0.237 nan 8.240 nan 0.000 0.479 177 V N 3.041 122.966 119.914 0.019 0.000 2.524 177 V HA 0.569 4.690 4.120 0.001 0.000 0.297 177 V C -0.858 175.243 176.094 0.011 0.000 1.035 177 V CA -0.878 61.438 62.300 0.027 0.000 0.867 177 V CB 1.399 33.237 31.823 0.025 0.000 1.004 177 V HN 0.958 nan 8.190 nan 0.000 0.426 178 N N 2.033 120.745 118.700 0.020 0.000 2.697 178 N HA 0.818 5.559 4.740 0.001 0.000 0.272 178 N C -0.261 175.267 175.510 0.031 0.000 1.381 178 N CA -0.308 52.757 53.050 0.026 0.000 0.797 178 N CB 2.844 41.358 38.487 0.045 0.000 1.523 178 N HN 0.837 nan 8.380 nan 0.000 0.518 179 G N -0.622 108.198 108.800 0.033 0.000 2.680 179 G HA2 0.632 4.593 3.960 0.001 0.000 0.290 179 G HA3 0.632 4.593 3.960 0.001 0.000 0.290 179 G C -1.913 173.043 174.900 0.092 0.000 1.355 179 G CA -0.548 44.545 45.100 -0.012 0.000 0.903 179 G HN 0.491 nan 8.290 nan 0.000 0.474 180 Y N -2.107 118.200 120.300 0.013 0.000 2.409 180 Y HA 0.657 5.208 4.550 0.001 0.000 0.343 180 Y C -0.499 175.418 175.900 0.028 0.000 0.973 180 Y CA -1.778 56.339 58.100 0.028 0.000 1.064 180 Y CB 1.493 39.967 38.460 0.023 0.000 1.207 180 Y HN 0.412 nan 8.280 nan 0.000 0.452 181 C N 5.169 124.566 119.300 0.162 0.000 2.362 181 C HA 0.483 4.944 4.460 0.001 0.000 0.309 181 C C -2.403 172.660 174.990 0.122 0.000 1.110 181 C CA -1.524 57.554 59.018 0.101 0.000 1.485 181 C CB -0.222 27.595 27.740 0.128 0.000 1.949 181 C HN 0.623 nan 8.230 nan 0.000 0.419 182 P HA 0.350 nan 4.420 nan 0.000 0.274 182 P C 0.502 177.834 177.300 0.055 0.000 1.256 182 P CA 0.326 63.489 63.100 0.105 0.000 0.795 182 P CB 0.890 32.669 31.700 0.132 0.000 1.038 183 G N 0.427 109.228 108.800 0.001 0.000 3.223 183 G HA2 0.289 4.249 3.960 0.001 0.000 0.198 183 G HA3 0.289 4.249 3.960 0.001 0.000 0.198 183 G C -0.514 174.290 174.900 -0.160 0.000 1.980 183 G CA -0.035 45.035 45.100 -0.051 0.000 0.828 183 G HN 0.377 nan 8.290 nan 0.000 0.680 184 I N 2.237 122.635 120.570 -0.286 0.000 2.337 184 I HA 0.363 4.534 4.170 0.001 0.000 0.285 184 I C -0.436 175.448 176.117 -0.388 0.000 1.041 184 I CA -0.710 60.230 61.300 -0.599 0.000 1.199 184 I CB 0.561 38.070 38.000 -0.817 0.000 1.370 184 I HN -0.139 nan 8.210 nan 0.000 0.470 185 V N 6.422 126.191 119.914 -0.241 0.000 2.427 185 V HA 0.297 4.418 4.120 0.001 0.000 0.286 185 V C 0.771 176.855 176.094 -0.016 0.000 1.034 185 V CA -1.097 61.148 62.300 -0.091 0.000 0.893 185 V CB 1.535 33.351 31.823 -0.011 0.000 0.982 185 V HN 0.528 nan 8.190 nan 0.000 0.452 186 K N 4.167 124.566 120.400 -0.000 0.000 2.095 186 K HA 0.255 4.575 4.320 0.001 0.000 0.258 186 K C 0.392 177.036 176.600 0.074 0.000 1.120 186 K CA 0.046 56.371 56.287 0.064 0.000 1.026 186 K CB -0.108 32.417 32.500 0.042 0.000 1.256 186 K HN 0.984 nan 8.250 nan 0.000 0.360 187 T N -1.503 113.116 114.554 0.109 0.000 2.838 187 T HA 0.324 4.675 4.350 0.001 0.000 0.292 187 T C -2.322 172.423 174.700 0.075 0.000 1.113 187 T CA -1.935 60.212 62.100 0.078 0.000 1.008 187 T CB 1.814 70.725 68.868 0.071 0.000 1.259 187 T HN -0.062 nan 8.240 nan 0.000 0.520 188 P HA -0.028 nan 4.420 nan 0.000 0.220 188 P C 1.764 179.056 177.300 -0.013 0.000 1.148 188 P CA 0.798 63.905 63.100 0.011 0.000 0.803 188 P CB -0.027 31.677 31.700 0.007 0.000 0.782 189 M N -1.709 117.895 119.600 0.007 0.000 2.067 189 M HA -0.184 4.297 4.480 0.001 0.000 0.260 189 M C 2.101 178.363 176.300 -0.064 0.000 1.069 189 M CA 1.951 57.233 55.300 -0.031 0.000 1.117 189 M CB -0.734 31.864 32.600 -0.003 0.000 1.334 189 M HN 0.042 nan 8.290 nan 0.000 0.407 190 W N 1.160 122.386 121.300 -0.123 0.000 2.388 190 W HA -0.169 4.491 4.660 0.001 0.000 0.294 190 W C 2.054 178.497 176.519 -0.127 0.000 1.212 190 W CA 1.644 58.897 57.345 -0.154 0.000 1.271 190 W CB -0.360 29.022 29.460 -0.131 0.000 1.126 190 W HN 0.463 nan 8.180 nan 0.000 0.535 191 A N 0.821 123.542 122.820 -0.164 0.000 1.892 191 A HA -0.321 4.000 4.320 0.001 0.000 0.218 191 A C 1.757 179.158 177.584 -0.305 0.000 1.188 191 A CA 2.420 54.338 52.037 -0.198 0.000 0.631 191 A CB -1.079 17.886 19.000 -0.059 0.000 0.822 191 A HN 0.374 nan 8.150 nan 0.000 0.447 192 E N 0.129 120.170 120.200 -0.266 0.000 2.072 192 E HA -0.109 4.242 4.350 0.001 0.000 0.191 192 E C 1.717 178.100 176.600 -0.362 0.000 0.985 192 E CA 1.303 57.555 56.400 -0.247 0.000 0.801 192 E CB -0.391 29.204 29.700 -0.175 0.000 0.750 192 E HN 0.648 nan 8.360 nan 0.000 0.452 193 I N 0.600 120.834 120.570 -0.559 0.000 2.179 193 I HA -0.256 3.914 4.170 0.001 0.000 0.242 193 I C 2.161 177.833 176.117 -0.743 0.000 1.088 193 I CA 1.815 62.694 61.300 -0.702 0.000 1.357 193 I CB -0.368 37.002 38.000 -1.051 0.000 1.051 193 I HN 0.228 nan 8.210 nan 0.000 0.409 194 D N 0.716 120.534 120.400 -0.970 0.000 2.144 194 D HA -0.242 4.398 4.640 0.001 0.000 0.199 194 D C 2.354 178.495 176.300 -0.266 0.000 0.984 194 D CA 1.186 54.833 54.000 -0.588 0.000 0.834 194 D CB -0.016 40.491 40.800 -0.488 0.000 0.955 194 D HN 0.079 nan 8.370 nan 0.000 0.465 195 R N -0.185 120.166 120.500 -0.248 0.000 2.073 195 R HA -0.180 4.161 4.340 0.001 0.000 0.234 195 R C 2.374 178.610 176.300 -0.107 0.000 1.134 195 R CA 1.700 57.719 56.100 -0.134 0.000 0.952 195 R CB -0.134 30.093 30.300 -0.122 0.000 0.850 195 R HN 0.356 nan 8.270 nan 0.000 0.433 196 Q N 0.012 119.727 119.800 -0.142 0.000 2.020 196 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 196 Q C 2.252 178.219 176.000 -0.055 0.000 0.982 196 Q CA 2.179 57.924 55.803 -0.098 0.000 0.838 196 Q CB -0.249 28.419 28.738 -0.118 0.000 0.899 196 Q HN 0.413 nan 8.270 nan 0.000 0.423 197 V N -1.899 117.978 119.914 -0.062 0.000 2.343 197 V HA -0.198 3.922 4.120 0.001 0.000 0.247 197 V C 2.069 178.231 176.094 0.114 0.000 1.051 197 V CA 1.980 64.305 62.300 0.042 0.000 1.036 197 V CB -0.758 31.112 31.823 0.078 0.000 0.654 197 V HN 0.139 nan 8.190 nan 0.000 0.451 198 S N 0.201 115.962 115.700 0.103 0.000 2.356 198 S HA -0.185 4.285 4.470 0.001 0.000 0.223 198 S C 1.959 176.570 174.600 0.017 0.000 1.032 198 S CA 1.933 60.210 58.200 0.129 0.000 1.005 198 S CB -0.411 62.854 63.200 0.108 0.000 0.867 198 S HN 0.762 nan 8.310 nan 0.000 0.449 199 E N 1.047 121.245 120.200 -0.003 0.000 2.077 199 E HA -0.108 4.242 4.350 0.001 0.000 0.193 199 E C 2.308 178.896 176.600 -0.021 0.000 0.989 199 E CA 0.992 57.380 56.400 -0.021 0.000 0.800 199 E CB -0.233 29.452 29.700 -0.025 0.000 0.746 199 E HN 0.503 nan 8.360 nan 0.000 0.452 200 A N 1.020 123.837 122.820 -0.006 0.000 2.019 200 A HA -0.042 4.279 4.320 0.001 0.000 0.219 200 A C 2.196 179.776 177.584 -0.008 0.000 1.164 200 A CA 1.494 53.531 52.037 -0.001 0.000 0.644 200 A CB -0.249 18.761 19.000 0.015 0.000 0.805 200 A HN 0.268 nan 8.150 nan 0.000 0.449 201 A N -1.732 121.078 122.820 -0.017 0.000 2.275 201 A HA 0.430 4.751 4.320 0.001 0.000 0.212 201 A C 1.692 179.191 177.584 -0.141 0.000 1.201 201 A CA 1.056 53.048 52.037 -0.075 0.000 0.843 201 A CB -0.862 18.071 19.000 -0.111 0.000 0.873 201 A HN 1.829 nan 8.150 nan 0.000 0.492 202 G N -0.002 108.736 108.800 -0.103 0.000 2.221 202 G HA2 -0.243 3.717 3.960 0.001 0.000 0.265 202 G HA3 -0.243 3.717 3.960 0.001 0.000 0.265 202 G C 0.008 174.820 174.900 -0.147 0.000 1.041 202 G CA 0.672 45.712 45.100 -0.100 0.000 0.807 202 G HN 0.518 nan 8.290 nan 0.000 0.502 203 K N 0.182 120.464 120.400 -0.196 0.000 2.221 203 K HA 0.559 4.880 4.320 0.001 0.000 0.243 203 K C -2.357 174.192 176.600 -0.084 0.000 0.968 203 K CA -1.918 54.227 56.287 -0.238 0.000 0.846 203 K CB 2.371 34.497 32.500 -0.622 0.000 1.141 203 K HN 0.093 nan 8.250 nan 0.000 0.434 204 P HA 0.134 nan 4.420 nan 0.000 0.272 204 P C -0.022 177.314 177.300 0.060 0.000 1.230 204 P CA -0.357 62.752 63.100 0.015 0.000 0.788 204 P CB 0.546 32.259 31.700 0.022 0.000 0.949 205 L N 0.782 122.031 121.223 0.044 0.000 2.543 205 L HA 0.120 4.461 4.340 0.001 0.000 0.285 205 L C 1.857 178.779 176.870 0.086 0.000 1.236 205 L CA 1.393 56.263 54.840 0.050 0.000 0.871 205 L CB -0.840 41.232 42.059 0.022 0.000 1.121 205 L HN 0.905 nan 8.230 nan 0.000 0.501 206 G N 1.540 110.402 108.800 0.102 0.000 2.213 206 G HA2 -0.368 3.593 3.960 0.001 0.000 0.226 206 G HA3 -0.368 3.593 3.960 0.001 0.000 0.226 206 G C 0.488 175.494 174.900 0.177 0.000 0.992 206 G CA 0.402 45.580 45.100 0.130 0.000 0.632 206 G HN 0.709 nan 8.290 nan 0.000 0.511 207 Y N 1.787 122.131 120.300 0.073 0.000 2.145 207 Y HA 0.109 4.660 4.550 0.001 0.000 0.286 207 Y C 2.586 178.579 175.900 0.156 0.000 1.145 207 Y CA 2.896 61.051 58.100 0.091 0.000 1.148 207 Y CB -0.648 37.849 38.460 0.062 0.000 0.981 207 Y HN 0.243 nan 8.280 nan 0.000 0.507 208 G N -1.011 107.857 108.800 0.114 0.000 2.421 208 G HA2 -0.271 3.690 3.960 0.001 0.000 0.216 208 G HA3 -0.271 3.690 3.960 0.001 0.000 0.216 208 G C 1.657 176.779 174.900 0.370 0.000 1.171 208 G CA 1.550 46.738 45.100 0.146 0.000 0.775 208 G HN 0.436 nan 8.290 nan 0.000 0.543 209 T N 1.767 116.547 114.554 0.377 0.000 2.684 209 T HA -0.062 4.288 4.350 0.001 0.000 0.267 209 T C 2.804 177.649 174.700 0.242 0.000 1.036 209 T CA 1.727 64.115 62.100 0.481 0.000 1.148 209 T CB -0.444 68.670 68.868 0.410 0.000 0.863 209 T HN 0.393 nan 8.240 nan 0.000 0.436 210 A N 1.687 124.585 122.820 0.130 0.000 1.902 210 A HA -0.142 4.178 4.320 0.001 0.000 0.217 210 A C 2.348 179.931 177.584 -0.002 0.000 1.181 210 A CA 1.359 53.423 52.037 0.045 0.000 0.623 210 A CB -0.404 18.611 19.000 0.025 0.000 0.818 210 A HN 0.328 nan 8.150 nan 0.000 0.443 211 E N -0.556 119.600 120.200 -0.072 0.000 2.051 211 E HA -0.151 4.200 4.350 0.001 0.000 0.192 211 E C 1.737 178.301 176.600 -0.061 0.000 0.991 211 E CA 1.108 57.425 56.400 -0.137 0.000 0.799 211 E CB -0.534 28.988 29.700 -0.297 0.000 0.748 211 E HN 0.675 nan 8.360 nan 0.000 0.449 212 F N 1.053 120.986 119.950 -0.027 0.000 2.234 212 F HA -0.046 4.482 4.527 0.001 0.000 0.299 212 F C 2.388 178.127 175.800 -0.101 0.000 1.087 212 F CA 0.894 58.872 58.000 -0.036 0.000 1.340 212 F CB -0.641 38.354 39.000 -0.008 0.000 1.031 212 F HN -0.016 nan 8.300 nan 0.000 0.500 213 A N -0.022 122.845 122.820 0.080 0.000 2.070 213 A HA -0.190 4.130 4.320 0.001 0.000 0.220 213 A C 2.147 179.715 177.584 -0.027 0.000 1.159 213 A CA 1.239 53.271 52.037 -0.008 0.000 0.656 213 A CB -0.652 18.345 19.000 -0.005 0.000 0.800 213 A HN 0.343 nan 8.150 nan 0.000 0.453 214 K N -0.539 119.840 120.400 -0.036 0.000 2.281 214 K HA -0.102 4.218 4.320 0.001 0.000 0.203 214 K C 1.646 178.206 176.600 -0.067 0.000 1.046 214 K CA 1.110 57.366 56.287 -0.051 0.000 0.938 214 K CB -0.103 32.358 32.500 -0.066 0.000 0.737 214 K HN 0.401 nan 8.250 nan 0.000 0.458 215 R N 0.446 120.898 120.500 -0.079 0.000 2.334 215 R HA 0.191 4.532 4.340 0.001 0.000 0.216 215 R C 0.246 176.488 176.300 -0.097 0.000 0.905 215 R CA -0.008 56.030 56.100 -0.103 0.000 1.064 215 R CB 0.272 30.498 30.300 -0.122 0.000 1.046 215 R HN 0.124 nan 8.270 nan 0.000 0.508 216 I N 1.617 122.147 120.570 -0.067 0.000 2.421 216 I HA -0.034 4.137 4.170 0.001 0.000 0.291 216 I C 1.276 177.375 176.117 -0.030 0.000 1.089 216 I CA 0.128 61.397 61.300 -0.052 0.000 1.354 216 I CB 1.423 39.392 38.000 -0.051 0.000 1.413 216 I HN 0.007 nan 8.210 nan 0.000 0.513 217 T N 5.983 120.532 114.554 -0.010 0.000 2.746 217 T HA -0.091 4.260 4.350 0.001 0.000 0.267 217 T C 1.588 176.307 174.700 0.030 0.000 1.039 217 T CA 1.322 63.442 62.100 0.033 0.000 1.142 217 T CB -0.074 68.872 68.868 0.130 0.000 0.866 217 T HN 0.500 nan 8.240 nan 0.000 0.444 218 L N 0.814 122.051 121.223 0.024 0.000 2.650 218 L HA 0.201 4.541 4.340 0.001 0.000 0.235 218 L C 1.824 178.694 176.870 -0.000 0.000 1.149 218 L CA 0.121 54.968 54.840 0.012 0.000 0.887 218 L CB -0.878 41.187 42.059 0.009 0.000 1.021 218 L HN 0.444 nan 8.230 nan 0.000 0.441 219 G N 1.984 110.781 108.800 -0.005 0.000 2.296 219 G HA2 -0.326 3.635 3.960 0.001 0.000 0.282 219 G HA3 -0.326 3.635 3.960 0.001 0.000 0.282 219 G C 0.292 175.185 174.900 -0.013 0.000 1.014 219 G CA 0.905 46.000 45.100 -0.009 0.000 0.812 219 G HN 0.647 nan 8.290 nan 0.000 0.508 220 R N -1.558 118.930 120.500 -0.020 0.000 2.604 220 R HA 0.685 5.026 4.340 0.001 0.000 0.270 220 R C -0.114 176.161 176.300 -0.041 0.000 1.052 220 R CA -1.335 54.751 56.100 -0.023 0.000 0.902 220 R CB 0.909 31.200 30.300 -0.016 0.000 1.233 220 R HN 0.091 nan 8.270 nan 0.000 0.455 221 L N 1.501 122.694 121.223 -0.050 0.000 2.476 221 L HA 0.222 4.563 4.340 0.001 0.000 0.264 221 L C 0.705 177.534 176.870 -0.068 0.000 1.224 221 L CA -0.238 54.551 54.840 -0.085 0.000 0.821 221 L CB 1.030 43.037 42.059 -0.086 0.000 1.101 221 L HN 0.749 nan 8.230 nan 0.000 0.488 222 S N 0.065 115.712 115.700 -0.088 0.000 2.646 222 S HA 0.276 4.746 4.470 0.001 0.000 0.276 222 S C -0.424 174.153 174.600 -0.038 0.000 1.222 222 S CA -0.743 57.424 58.200 -0.056 0.000 1.014 222 S CB 0.865 64.030 63.200 -0.059 0.000 0.991 222 S HN 0.474 nan 8.310 nan 0.000 0.533 223 E N 2.047 122.234 120.200 -0.022 0.000 2.244 223 E HA 0.330 4.681 4.350 0.001 0.000 0.266 223 E C -1.927 174.669 176.600 -0.008 0.000 0.914 223 E CA -2.226 54.168 56.400 -0.010 0.000 0.794 223 E CB 1.336 31.032 29.700 -0.008 0.000 1.210 223 E HN 0.291 nan 8.360 nan 0.000 0.414 224 P HA -0.171 nan 4.420 nan 0.000 0.217 224 P C 0.593 177.881 177.300 -0.019 0.000 1.148 224 P CA 1.332 64.430 63.100 -0.002 0.000 0.828 224 P CB 0.433 32.136 31.700 0.004 0.000 0.783 225 E N -0.767 119.423 120.200 -0.017 0.000 2.204 225 E HA -0.166 4.185 4.350 0.001 0.000 0.195 225 E C 1.646 178.230 176.600 -0.028 0.000 0.990 225 E CA 1.034 57.420 56.400 -0.023 0.000 0.821 225 E CB -0.814 28.878 29.700 -0.014 0.000 0.750 225 E HN 0.333 nan 8.360 nan 0.000 0.477 226 D N -0.287 120.100 120.400 -0.023 0.000 2.097 226 D HA -0.120 4.521 4.640 0.001 0.000 0.195 226 D C 1.960 178.242 176.300 -0.031 0.000 0.989 226 D CA 1.015 55.002 54.000 -0.022 0.000 0.827 226 D CB -0.209 40.581 40.800 -0.016 0.000 0.966 226 D HN 0.085 nan 8.370 nan 0.000 0.456 227 V N 1.662 121.554 119.914 -0.037 0.000 2.358 227 V HA -0.191 3.930 4.120 0.001 0.000 0.246 227 V C 2.605 178.606 176.094 -0.155 0.000 1.047 227 V CA 1.640 63.897 62.300 -0.072 0.000 1.035 227 V CB -0.859 30.936 31.823 -0.047 0.000 0.658 227 V HN 0.161 nan 8.190 nan 0.000 0.452 228 A N 0.203 122.947 122.820 -0.127 0.000 1.978 228 A HA -0.140 4.180 4.320 0.001 0.000 0.220 228 A C 2.411 179.937 177.584 -0.096 0.000 1.170 228 A CA 2.103 54.059 52.037 -0.135 0.000 0.636 228 A CB -0.707 18.242 19.000 -0.085 0.000 0.810 228 A HN 0.582 nan 8.150 nan 0.000 0.448 229 A N -1.345 121.440 122.820 -0.058 0.000 1.930 229 A HA -0.173 4.148 4.320 0.001 0.000 0.217 229 A C 2.373 179.952 177.584 -0.007 0.000 1.175 229 A CA 1.618 53.640 52.037 -0.025 0.000 0.627 229 A CB -1.263 17.727 19.000 -0.018 0.000 0.815 229 A HN 0.769 nan 8.150 nan 0.000 0.443 230 C N -1.061 118.224 119.300 -0.025 0.000 2.466 230 C HA 0.005 4.466 4.460 0.001 0.000 0.278 230 C C 2.649 177.653 174.990 0.023 0.000 1.288 230 C CA 1.190 60.219 59.018 0.019 0.000 1.722 230 C CB -1.249 26.500 27.740 0.015 0.000 2.017 230 C HN 0.399 nan 8.230 nan 0.000 0.488 231 V N 0.756 120.596 119.914 -0.122 0.000 2.490 231 V HA -0.163 3.958 4.120 0.001 0.000 0.250 231 V C 2.781 178.823 176.094 -0.088 0.000 1.061 231 V CA 2.288 64.481 62.300 -0.178 0.000 1.064 231 V CB -1.058 30.531 31.823 -0.389 0.000 0.670 231 V HN 0.724 nan 8.190 nan 0.000 0.461 232 S N -0.746 114.927 115.700 -0.044 0.000 2.370 232 S HA -0.288 4.183 4.470 0.001 0.000 0.226 232 S C 2.014 176.649 174.600 0.060 0.000 1.033 232 S CA 2.131 60.334 58.200 0.005 0.000 1.011 232 S CB -0.440 62.780 63.200 0.034 0.000 0.852 232 S HN 0.710 nan 8.310 nan 0.000 0.457 233 Y N 1.880 122.170 120.300 -0.016 0.000 2.145 233 Y HA 0.033 4.584 4.550 0.001 0.000 0.286 233 Y C 1.865 177.772 175.900 0.011 0.000 1.145 233 Y CA 1.645 59.748 58.100 0.004 0.000 1.148 233 Y CB -0.504 37.957 38.460 0.001 0.000 0.981 233 Y HN 0.261 nan 8.280 nan 0.000 0.507 234 L N -0.226 120.930 121.223 -0.110 0.000 2.275 234 L HA -0.127 4.214 4.340 0.001 0.000 0.215 234 L C 2.429 179.206 176.870 -0.155 0.000 1.119 234 L CA 0.986 55.724 54.840 -0.171 0.000 0.790 234 L CB -0.686 41.373 42.059 -0.000 0.000 0.919 234 L HN 0.367 nan 8.230 nan 0.000 0.443 235 A N -0.782 121.966 122.820 -0.119 0.000 2.195 235 A HA 0.086 4.407 4.320 0.001 0.000 0.210 235 A C 1.350 178.976 177.584 0.070 0.000 1.165 235 A CA 0.373 52.360 52.037 -0.083 0.000 0.806 235 A CB -0.054 18.796 19.000 -0.249 0.000 0.847 235 A HN 0.395 nan 8.150 nan 0.000 0.482 236 S N -0.380 115.314 115.700 -0.010 0.000 2.669 236 S HA 0.407 4.878 4.470 0.001 0.000 0.270 236 S C -1.574 172.976 174.600 -0.083 0.000 1.225 236 S CA -0.915 57.290 58.200 0.008 0.000 0.991 236 S CB 1.126 64.332 63.200 0.009 0.000 0.987 236 S HN 0.119 nan 8.310 nan 0.000 0.552 237 P HA -0.007 nan 4.420 nan 0.000 0.230 237 P C 0.205 177.463 177.300 -0.070 0.000 1.158 237 P CA 0.786 63.847 63.100 -0.066 0.000 0.769 237 P CB -0.104 31.565 31.700 -0.052 0.000 0.807 238 D N 0.194 120.548 120.400 -0.077 0.000 2.350 238 D HA -0.064 4.577 4.640 0.001 0.000 0.216 238 D C 1.592 177.817 176.300 -0.126 0.000 0.968 238 D CA 1.133 55.129 54.000 -0.006 0.000 0.894 238 D CB -0.187 40.715 40.800 0.170 0.000 0.909 238 D HN 0.329 nan 8.370 nan 0.000 0.520 239 S N -0.808 114.653 115.700 -0.398 0.000 2.554 239 S HA 0.063 4.534 4.470 0.001 0.000 0.226 239 S C 1.092 175.613 174.600 -0.131 0.000 0.980 239 S CA -0.489 57.454 58.200 -0.429 0.000 0.939 239 S CB 0.564 63.293 63.200 -0.785 0.000 0.832 239 S HN -0.178 nan 8.310 nan 0.000 0.486 240 D N 1.563 121.927 120.400 -0.060 0.000 2.158 240 D HA -0.136 4.505 4.640 0.001 0.000 0.197 240 D C 0.781 177.131 176.300 0.083 0.000 0.995 240 D CA 1.251 55.252 54.000 0.002 0.000 0.846 240 D CB -0.287 40.524 40.800 0.019 0.000 0.941 240 D HN 0.596 nan 8.370 nan 0.000 0.456 241 Y N -0.043 120.246 120.300 -0.019 0.000 2.495 241 Y HA 0.300 4.851 4.550 0.001 0.000 0.293 241 Y C 0.182 176.092 175.900 0.017 0.000 1.186 241 Y CA -0.253 57.848 58.100 0.002 0.000 1.266 241 Y CB -0.007 38.461 38.460 0.013 0.000 1.101 241 Y HN -0.167 nan 8.280 nan 0.000 0.517 242 M N 0.818 120.412 119.600 -0.009 0.000 2.227 242 M HA 0.431 4.912 4.480 0.001 0.000 0.335 242 M C -1.204 175.062 176.300 -0.057 0.000 1.053 242 M CA -0.114 55.172 55.300 -0.024 0.000 0.973 242 M CB 1.438 34.081 32.600 0.072 0.000 1.623 242 M HN 0.061 nan 8.290 nan 0.000 0.434 243 T N 2.321 116.832 114.554 -0.072 0.000 2.932 243 T HA 0.604 4.955 4.350 0.001 0.000 0.318 243 T C 0.261 174.938 174.700 -0.038 0.000 1.265 243 T CA 0.636 62.704 62.100 -0.053 0.000 1.036 243 T CB 1.440 70.264 68.868 -0.074 0.000 1.209 243 T HN 1.110 nan 8.240 nan 0.000 0.484 244 G N 2.596 111.384 108.800 -0.021 0.000 2.148 244 G HA2 -0.174 3.787 3.960 0.001 0.000 0.254 244 G HA3 -0.174 3.787 3.960 0.001 0.000 0.254 244 G C -0.121 174.775 174.900 -0.007 0.000 0.981 244 G CA 0.260 45.349 45.100 -0.018 0.000 0.670 244 G HN 0.729 nan 8.290 nan 0.000 0.528 245 Q N 0.104 119.910 119.800 0.010 0.000 2.235 245 Q HA 0.675 5.016 4.340 0.001 0.000 0.256 245 Q C -0.396 175.632 176.000 0.047 0.000 0.951 245 Q CA -0.354 55.470 55.803 0.035 0.000 0.890 245 Q CB 1.872 30.641 28.738 0.052 0.000 1.279 245 Q HN 0.184 nan 8.270 nan 0.000 0.444 246 S N 2.239 117.983 115.700 0.075 0.000 2.532 246 S HA 0.402 4.873 4.470 0.001 0.000 0.256 246 S C 0.104 174.799 174.600 0.158 0.000 1.298 246 S CA -0.586 57.670 58.200 0.093 0.000 1.166 246 S CB 0.199 63.416 63.200 0.028 0.000 1.022 246 S HN 0.346 nan 8.310 nan 0.000 0.480 247 L N 3.057 124.354 121.223 0.123 0.000 2.416 247 L HA 0.307 4.648 4.340 0.001 0.000 0.272 247 L C -0.164 176.755 176.870 0.081 0.000 1.161 247 L CA -0.319 54.576 54.840 0.092 0.000 0.845 247 L CB 0.180 42.303 42.059 0.106 0.000 1.119 247 L HN 0.418 nan 8.230 nan 0.000 0.464 248 L N 5.041 126.273 121.223 0.014 0.000 2.268 248 L HA 0.234 4.575 4.340 0.001 0.000 0.289 248 L C 0.027 176.914 176.870 0.029 0.000 1.064 248 L CA -0.015 54.828 54.840 0.006 0.000 0.824 248 L CB 0.978 43.001 42.059 -0.060 0.000 1.202 248 L HN 0.496 nan 8.230 nan 0.000 0.433 249 I N 3.354 123.956 120.570 0.052 0.000 2.886 249 I HA 0.199 4.370 4.170 0.001 0.000 0.311 249 I C 0.263 176.402 176.117 0.036 0.000 1.287 249 I CA -0.101 61.223 61.300 0.040 0.000 0.995 249 I CB 0.072 38.102 38.000 0.050 0.000 1.962 249 I HN 0.525 nan 8.210 nan 0.000 0.586 250 D N 1.862 122.279 120.400 0.028 0.000 2.479 250 D HA 0.280 4.920 4.640 0.001 0.000 0.218 250 D C 1.284 177.585 176.300 0.002 0.000 1.177 250 D CA 0.265 54.272 54.000 0.012 0.000 0.830 250 D CB 0.079 40.886 40.800 0.012 0.000 1.014 250 D HN 0.467 nan 8.370 nan 0.000 0.503 251 G N 0.194 109.003 108.800 0.015 0.000 2.148 251 G HA2 -0.056 3.905 3.960 0.001 0.000 0.254 251 G HA3 -0.056 3.905 3.960 0.001 0.000 0.254 251 G C 1.028 175.960 174.900 0.054 0.000 0.981 251 G CA 0.282 45.392 45.100 0.017 0.000 0.670 251 G HN 1.410 nan 8.290 nan 0.000 0.528 252 G N -1.435 107.426 108.800 0.102 0.000 2.303 252 G HA2 -0.113 3.848 3.960 0.001 0.000 0.260 252 G HA3 -0.113 3.848 3.960 0.001 0.000 0.260 252 G C 0.829 175.719 174.900 -0.017 0.000 1.106 252 G CA 1.003 46.244 45.100 0.234 0.000 0.900 252 G HN 0.839 nan 8.290 nan 0.000 0.495 253 M N -1.280 118.277 119.600 -0.072 0.000 2.412 253 M HA 0.203 4.684 4.480 0.001 0.000 0.263 253 M C 0.955 177.096 176.300 -0.265 0.000 1.122 253 M CA 1.178 56.382 55.300 -0.160 0.000 1.179 253 M CB 0.461 33.016 32.600 -0.075 0.000 1.335 253 M HN 0.125 nan 8.290 nan 0.000 0.465 254 V N 0.526 120.340 119.914 -0.167 0.000 2.555 254 V HA 0.387 4.508 4.120 0.001 0.000 0.302 254 V C -1.020 175.080 176.094 0.009 0.000 1.038 254 V CA -0.681 61.526 62.300 -0.155 0.000 0.887 254 V CB 1.956 33.727 31.823 -0.088 0.000 0.991 254 V HN 0.129 nan 8.190 nan 0.000 0.434 255 F N 3.536 123.435 119.950 -0.085 0.000 2.444 255 F HA 0.553 5.081 4.527 0.001 0.000 0.342 255 F C 0.445 176.183 175.800 -0.103 0.000 1.121 255 F CA -0.667 57.281 58.000 -0.087 0.000 0.997 255 F CB 1.849 40.816 39.000 -0.055 0.000 1.130 255 F HN 0.490 nan 8.300 nan 0.000 0.454 256 N N 0.000 118.737 118.700 0.061 0.000 1.763 256 N HA 0.000 4.741 4.740 0.001 0.000 0.220 256 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 256 N CB 0.000 38.423 38.487 -0.106 0.000 1.341 256 N HN 0.000 nan 8.380 nan 0.000 0.667