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 2bvn_1_A DATA FIRST_RESID 9 DATA SEQUENCE KPHVNVGTIG HVDHGKTTLT AAITTVLAKT YGGXXXXXXX XXXXXXEKAR DATA SEQUENCE GITINTSHVE YDTPTRHYAH VDCPGHADYV KNMITGAAQM DGAILVVAAT DATA SEQUENCE DGPMPQTREH ILLGRQVGVP YIIVFLNKCD MVDDEELLEL VEMEVRELLS DATA SEQUENCE QYDFPGDDTP IVRGSALKAL EGDAEWEAKI LELAGFLDSY IPEPERAIDK DATA SEQUENCE PFLLPIEDVF SISGRGTVVT GRVERGIIKV GEEVEIVGIK ETQKSTCTGV DATA SEQUENCE EMFRKLLDEG RAGENVGVLL RGIKREEIER GQVLAKPGTI KPHTKFESEV DATA SEQUENCE YILSKDEGGR HTPFFKGYRP QFYFRTTDVT GTIELPEGVE MVMPGDNIKM DATA SEQUENCE VVTLIHPIAM DDGLRFAIRE GGRTVGAGVV AKVLS 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.646 176.600 0.077 0.000 0.988 9 K CA 0.000 56.314 56.287 0.045 0.000 0.838 9 K CB 0.000 32.530 32.500 0.050 0.000 1.064 10 P HA 0.064 nan 4.420 nan 0.000 0.265 10 P C -0.550 176.778 177.300 0.046 0.000 1.193 10 P CA 0.209 63.333 63.100 0.040 0.000 0.765 10 P CB 0.378 32.071 31.700 -0.010 0.000 0.823 11 H N 1.223 120.266 119.070 -0.045 0.000 2.527 11 H HA 0.379 4.935 4.556 0.000 0.000 0.321 11 H C -0.616 174.635 175.328 -0.128 0.000 1.087 11 H CA -0.450 55.572 56.048 -0.043 0.000 1.337 11 H CB 1.077 30.862 29.762 0.038 0.000 1.440 11 H HN 0.108 nan 8.280 nan 0.000 0.490 12 V N 4.858 124.638 119.914 -0.223 0.000 2.686 12 V HA 0.114 4.234 4.120 0.000 0.000 0.306 12 V C -0.099 175.943 176.094 -0.087 0.000 1.065 12 V CA -1.017 61.170 62.300 -0.187 0.000 0.894 12 V CB 1.933 33.541 31.823 -0.358 0.000 1.004 12 V HN 0.801 nan 8.190 nan 0.000 0.424 13 N N 2.978 121.693 118.700 0.025 0.000 2.422 13 N HA 0.636 5.376 4.740 0.000 0.000 0.266 13 N C -0.413 175.126 175.510 0.049 0.000 1.007 13 N CA -0.079 52.992 53.050 0.035 0.000 0.941 13 N CB 2.462 40.977 38.487 0.046 0.000 1.115 13 N HN 0.627 nan 8.380 nan 0.000 0.492 14 V N -0.480 119.441 119.914 0.011 0.000 3.119 14 V HA 1.022 5.142 4.120 0.000 0.000 0.309 14 V C 0.257 176.175 176.094 -0.292 0.000 1.304 14 V CA -0.714 61.556 62.300 -0.051 0.000 1.057 14 V CB 1.450 33.301 31.823 0.046 0.000 1.150 14 V HN 0.681 nan 8.190 nan 0.000 0.474 15 G N -0.524 108.008 108.800 -0.446 0.000 2.349 15 G HA2 0.603 4.563 3.960 0.000 0.000 0.294 15 G HA3 0.603 4.563 3.960 0.000 0.000 0.294 15 G C -0.916 173.707 174.900 -0.462 0.000 1.380 15 G CA 0.032 44.697 45.100 -0.724 0.000 0.811 15 G HN 1.451 nan 8.290 nan 0.000 0.519 16 T N -0.808 113.567 114.554 -0.299 0.000 2.855 16 T HA 0.769 5.119 4.350 0.000 0.000 0.281 16 T C 0.192 174.857 174.700 -0.059 0.000 1.007 16 T CA -0.473 61.584 62.100 -0.072 0.000 1.009 16 T CB 1.492 70.406 68.868 0.075 0.000 0.983 16 T HN 1.344 nan 8.240 nan 0.000 0.455 17 I N -1.815 118.748 120.570 -0.011 0.000 3.191 17 I HA 0.958 5.128 4.170 0.000 0.000 0.313 17 I C -0.114 176.110 176.117 0.177 0.000 1.193 17 I CA -1.188 60.134 61.300 0.037 0.000 0.968 17 I CB 2.012 39.983 38.000 -0.050 0.000 1.262 17 I HN 1.124 nan 8.210 nan 0.000 0.456 18 G N 0.796 109.846 108.800 0.417 0.000 2.351 18 G HA2 0.064 4.024 3.960 0.000 0.000 0.353 18 G HA3 0.064 4.024 3.960 0.000 0.000 0.353 18 G C -1.544 173.321 174.900 -0.058 0.000 1.358 18 G CA -0.833 44.346 45.100 0.133 0.000 0.995 18 G HN 1.104 nan 8.290 nan 0.000 0.611 19 H N -0.282 118.562 119.070 -0.376 0.000 2.929 19 H HA 0.246 4.802 4.556 0.000 0.000 0.358 19 H C 0.995 176.137 175.328 -0.311 0.000 1.111 19 H CA 0.884 56.621 56.048 -0.518 0.000 1.409 19 H CB 0.911 30.148 29.762 -0.876 0.000 1.373 19 H HN 0.389 nan 8.280 nan 0.000 0.610 20 V N 5.293 124.801 119.914 -0.678 0.000 2.625 20 V HA -0.174 3.946 4.120 0.000 0.000 0.305 20 V C 0.709 176.832 176.094 0.048 0.000 1.055 20 V CA 0.887 63.034 62.300 -0.255 0.000 1.209 20 V CB -0.035 31.605 31.823 -0.306 0.000 0.877 20 V HN 0.984 nan 8.190 nan 0.000 0.489 21 D N 2.134 122.591 120.400 0.095 0.000 3.059 21 D HA -0.212 4.428 4.640 0.000 0.000 0.220 21 D C 0.893 177.340 176.300 0.244 0.000 1.169 21 D CA 1.232 55.321 54.000 0.149 0.000 0.902 21 D CB -0.987 39.892 40.800 0.133 0.000 1.116 21 D HN 0.862 nan 8.370 nan 0.000 0.417 22 H N -0.563 118.554 119.070 0.078 0.000 2.524 22 H HA 0.307 4.863 4.556 0.000 0.000 0.282 22 H C 2.041 177.401 175.328 0.054 0.000 1.016 22 H CA 1.829 57.920 56.048 0.072 0.000 1.270 22 H CB 0.323 30.139 29.762 0.090 0.000 1.394 22 H HN 0.446 nan 8.280 nan 0.000 0.568 23 G N -0.383 108.507 108.800 0.149 0.000 2.155 23 G HA2 -0.198 3.762 3.960 0.000 0.000 0.130 23 G HA3 -0.198 3.762 3.960 0.000 0.000 0.130 23 G C 1.227 176.154 174.900 0.045 0.000 1.027 23 G CA 0.146 45.290 45.100 0.074 0.000 0.705 23 G HN 0.328 nan 8.290 nan 0.000 0.496 24 K N -0.078 120.359 120.400 0.062 0.000 2.009 24 K HA -0.088 4.232 4.320 0.000 0.000 0.210 24 K C 2.537 179.141 176.600 0.006 0.000 1.049 24 K CA 2.042 58.354 56.287 0.041 0.000 0.929 24 K CB -0.299 32.236 32.500 0.058 0.000 0.714 24 K HN 0.295 nan 8.250 nan 0.000 0.440 25 T N 0.691 115.245 114.554 -0.000 0.000 2.777 25 T HA -0.104 4.246 4.350 0.000 0.000 0.266 25 T C 1.954 176.619 174.700 -0.059 0.000 1.040 25 T CA 1.742 63.827 62.100 -0.026 0.000 1.141 25 T CB -0.351 68.505 68.868 -0.020 0.000 0.868 25 T HN 0.290 nan 8.240 nan 0.000 0.444 26 T N 2.495 117.017 114.554 -0.054 0.000 2.746 26 T HA -0.028 4.322 4.350 0.000 0.000 0.267 26 T C 1.895 176.520 174.700 -0.125 0.000 1.039 26 T CA 0.791 62.846 62.100 -0.075 0.000 1.142 26 T CB -0.469 68.365 68.868 -0.056 0.000 0.866 26 T HN 0.121 nan 8.240 nan 0.000 0.444 27 L N 1.327 122.460 121.223 -0.149 0.000 2.046 27 L HA -0.086 4.254 4.340 0.000 0.000 0.208 27 L C 2.458 179.159 176.870 -0.282 0.000 1.077 27 L CA 1.859 56.536 54.840 -0.270 0.000 0.747 27 L CB -1.313 40.541 42.059 -0.341 0.000 0.896 27 L HN 0.180 nan 8.230 nan 0.000 0.432 28 T N -0.028 114.390 114.554 -0.227 0.000 2.720 28 T HA -0.208 4.143 4.350 0.000 0.000 0.268 28 T C 1.902 176.419 174.700 -0.306 0.000 1.037 28 T CA 1.501 63.395 62.100 -0.344 0.000 1.144 28 T CB -0.612 68.096 68.868 -0.266 0.000 0.864 28 T HN 0.550 nan 8.240 nan 0.000 0.444 29 A N 1.483 124.182 122.820 -0.202 0.000 1.873 29 A HA 0.190 4.511 4.320 0.000 0.000 0.215 29 A C 2.691 180.172 177.584 -0.172 0.000 1.186 29 A CA 1.815 53.757 52.037 -0.158 0.000 0.616 29 A CB -1.206 17.731 19.000 -0.106 0.000 0.823 29 A HN 0.507 nan 8.150 nan 0.000 0.442 30 A N -0.026 122.685 122.820 -0.182 0.000 1.940 30 A HA -0.127 4.193 4.320 0.000 0.000 0.219 30 A C 2.125 179.574 177.584 -0.226 0.000 1.176 30 A CA 1.618 53.552 52.037 -0.172 0.000 0.631 30 A CB -0.650 18.249 19.000 -0.168 0.000 0.814 30 A HN 0.524 nan 8.150 nan 0.000 0.446 31 I N 0.164 120.534 120.570 -0.335 0.000 2.142 31 I HA -0.258 3.912 4.170 0.000 0.000 0.240 31 I C 2.936 178.781 176.117 -0.454 0.000 1.078 31 I CA 1.934 62.956 61.300 -0.463 0.000 1.343 31 I CB -0.811 36.768 38.000 -0.702 0.000 1.046 31 I HN 0.560 nan 8.210 nan 0.000 0.405 32 T N -2.176 112.144 114.554 -0.390 0.000 2.746 32 T HA -0.237 4.113 4.350 0.000 0.000 0.267 32 T C 1.932 176.572 174.700 -0.100 0.000 1.039 32 T CA 1.977 63.957 62.100 -0.201 0.000 1.142 32 T CB -1.068 67.747 68.868 -0.090 0.000 0.866 32 T HN 0.475 nan 8.240 nan 0.000 0.444 33 T N 0.099 114.591 114.554 -0.102 0.000 2.942 33 T HA 0.042 4.392 4.350 0.000 0.000 0.265 33 T C 2.008 176.669 174.700 -0.065 0.000 1.062 33 T CA 0.896 62.961 62.100 -0.059 0.000 1.139 33 T CB -0.715 68.123 68.868 -0.051 0.000 0.883 33 T HN 0.251 nan 8.240 nan 0.000 0.468 34 V N 1.073 120.929 119.914 -0.097 0.000 2.379 34 V HA 0.023 4.143 4.120 0.000 0.000 0.245 34 V C 2.685 178.713 176.094 -0.110 0.000 1.044 34 V CA 1.066 63.308 62.300 -0.097 0.000 1.036 34 V CB -0.643 31.122 31.823 -0.096 0.000 0.664 34 V HN 0.344 nan 8.190 nan 0.000 0.453 35 L N 0.479 121.648 121.223 -0.090 0.000 2.046 35 L HA -0.070 4.270 4.340 0.000 0.000 0.208 35 L C 2.563 179.464 176.870 0.051 0.000 1.077 35 L CA 2.238 57.082 54.840 0.007 0.000 0.747 35 L CB -1.223 40.862 42.059 0.044 0.000 0.896 35 L HN 0.293 nan 8.230 nan 0.000 0.432 36 A N -0.891 121.950 122.820 0.036 0.000 1.930 36 A HA -0.233 4.087 4.320 0.000 0.000 0.217 36 A C 2.419 180.015 177.584 0.019 0.000 1.175 36 A CA 1.773 53.847 52.037 0.061 0.000 0.627 36 A CB -0.450 18.588 19.000 0.064 0.000 0.815 36 A HN 0.406 nan 8.150 nan 0.000 0.443 37 K N -0.955 119.430 120.400 -0.026 0.000 2.155 37 K HA -0.085 4.235 4.320 0.000 0.000 0.203 37 K C 1.714 178.260 176.600 -0.090 0.000 1.052 37 K CA 1.737 57.997 56.287 -0.046 0.000 0.948 37 K CB -0.156 32.313 32.500 -0.051 0.000 0.728 37 K HN 0.421 nan 8.250 nan 0.000 0.448 38 T N -0.418 114.029 114.554 -0.179 0.000 2.866 38 T HA -0.016 4.334 4.350 0.000 0.000 0.250 38 T C 0.642 175.137 174.700 -0.341 0.000 1.033 38 T CA 0.874 62.761 62.100 -0.355 0.000 1.145 38 T CB -0.125 68.338 68.868 -0.675 0.000 0.866 38 T HN 0.207 nan 8.240 nan 0.000 0.434 39 Y N 1.027 121.340 120.300 0.022 0.000 2.555 39 Y HA 0.471 5.021 4.550 0.000 0.000 0.259 39 Y C 1.600 177.524 175.900 0.040 0.000 1.179 39 Y CA -1.573 56.546 58.100 0.033 0.000 1.230 39 Y CB -0.296 38.191 38.460 0.045 0.000 1.146 39 Y HN 0.136 nan 8.280 nan 0.000 0.526 40 G N 0.991 109.866 108.800 0.125 0.000 2.726 40 G HA2 0.393 4.353 3.960 0.000 0.000 0.283 40 G HA3 0.393 4.353 3.960 0.000 0.000 0.283 40 G C 0.556 175.507 174.900 0.086 0.000 0.689 40 G CA 0.866 46.025 45.100 0.099 0.000 2.087 40 G HN 0.560 nan 8.290 nan 0.000 0.546 56 K N 1.786 122.174 120.400 -0.021 0.000 2.469 56 K HA 0.523 4.843 4.320 0.000 0.000 0.201 56 K C -0.502 176.112 176.600 0.024 0.000 1.028 56 K CA 0.473 56.762 56.287 0.003 0.000 1.170 56 K CB 0.379 32.887 32.500 0.013 0.000 0.874 56 K HN 0.421 nan 8.250 nan 0.000 0.507 57 A N 1.771 124.595 122.820 0.006 0.000 2.347 57 A HA 0.356 4.676 4.320 0.000 0.000 0.287 57 A C -0.602 177.041 177.584 0.098 0.000 1.199 57 A CA -0.411 51.653 52.037 0.045 0.000 0.851 57 A CB -0.137 18.869 19.000 0.010 0.000 1.118 57 A HN 0.406 nan 8.150 nan 0.000 0.525 58 R N 3.127 123.726 120.500 0.165 0.000 2.680 58 R HA 0.480 4.820 4.340 0.000 0.000 0.278 58 R C 0.607 177.056 176.300 0.248 0.000 1.582 58 R CA -0.147 56.092 56.100 0.232 0.000 1.177 58 R CB 0.503 30.883 30.300 0.132 0.000 1.232 58 R HN 0.523 nan 8.270 nan 0.000 0.528 59 G N 2.607 111.572 108.800 0.275 0.000 2.752 59 G HA2 -0.147 3.813 3.960 0.000 0.000 0.209 59 G HA3 -0.147 3.813 3.960 0.000 0.000 0.209 59 G C 1.114 176.177 174.900 0.272 0.000 1.392 59 G CA 0.543 45.812 45.100 0.282 0.000 0.873 59 G HN 0.701 nan 8.290 nan 0.000 0.586 60 I N -0.181 120.512 120.570 0.204 0.000 2.928 60 I HA 0.053 4.223 4.170 0.000 0.000 0.266 60 I C 2.333 178.486 176.117 0.061 0.000 1.234 60 I CA 1.749 63.121 61.300 0.120 0.000 1.483 60 I CB -0.574 37.519 38.000 0.154 0.000 1.097 60 I HN 0.237 nan 8.210 nan 0.000 0.455 61 T N -0.755 113.857 114.554 0.097 0.000 3.163 61 T HA -0.018 4.332 4.350 0.000 0.000 0.260 61 T C 1.687 176.376 174.700 -0.019 0.000 1.156 61 T CA 0.526 62.644 62.100 0.031 0.000 1.072 61 T CB -0.556 68.300 68.868 -0.020 0.000 0.937 61 T HN 0.409 nan 8.240 nan 0.000 0.528 62 I N 2.026 122.558 120.570 -0.062 0.000 2.567 62 I HA 0.041 4.211 4.170 0.000 0.000 0.257 62 I C 0.623 176.665 176.117 -0.125 0.000 1.184 62 I CA 0.245 61.423 61.300 -0.205 0.000 1.451 62 I CB -0.619 37.114 38.000 -0.445 0.000 1.089 62 I HN 0.228 nan 8.210 nan 0.000 0.441 63 N N 0.148 118.796 118.700 -0.086 0.000 2.422 63 N HA 0.030 4.771 4.740 0.000 0.000 0.264 63 N C 0.855 176.369 175.510 0.007 0.000 1.063 63 N CA 0.443 53.453 53.050 -0.067 0.000 0.959 63 N CB 1.304 39.672 38.487 -0.197 0.000 1.087 63 N HN 0.117 nan 8.380 nan 0.000 0.483 64 T N 1.423 115.979 114.554 0.003 0.000 2.737 64 T HA -0.162 4.188 4.350 0.000 0.000 0.269 64 T C 1.465 176.187 174.700 0.037 0.000 1.040 64 T CA 2.009 64.113 62.100 0.007 0.000 1.142 64 T CB -0.138 68.724 68.868 -0.010 0.000 0.861 64 T HN 0.725 nan 8.240 nan 0.000 0.456 65 S N 0.131 115.885 115.700 0.090 0.000 2.710 65 S HA 0.116 4.586 4.470 0.000 0.000 0.224 65 S C -0.083 174.596 174.600 0.132 0.000 0.948 65 S CA -0.406 57.852 58.200 0.096 0.000 0.949 65 S CB -0.350 62.896 63.200 0.076 0.000 0.778 65 S HN 0.481 nan 8.310 nan 0.000 0.498 66 H N 1.152 120.216 119.070 -0.011 0.000 2.708 66 H HA 0.631 5.187 4.556 0.000 0.000 0.320 66 H C -0.111 175.170 175.328 -0.078 0.000 0.991 66 H CA -0.642 55.400 56.048 -0.010 0.000 1.243 66 H CB 1.563 31.324 29.762 -0.001 0.000 1.446 66 H HN 0.257 nan 8.280 nan 0.000 0.502 67 V N 0.555 120.449 119.914 -0.033 0.000 3.113 67 V HA 0.710 4.830 4.120 0.000 0.000 0.316 67 V C -0.302 175.660 176.094 -0.220 0.000 1.125 67 V CA -0.930 61.263 62.300 -0.178 0.000 1.026 67 V CB 2.698 34.435 31.823 -0.144 0.000 1.080 67 V HN 0.689 nan 8.190 nan 0.000 0.444 68 E N 0.669 120.661 120.200 -0.346 0.000 2.314 68 E HA 0.688 5.038 4.350 0.000 0.000 0.272 68 E C -1.997 174.547 176.600 -0.094 0.000 0.884 68 E CA -0.497 55.720 56.400 -0.305 0.000 0.753 68 E CB 2.627 32.296 29.700 -0.052 0.000 1.213 68 E HN 0.869 nan 8.360 nan 0.000 0.432 69 Y N -1.299 118.942 120.300 -0.097 0.000 2.670 69 Y HA 0.635 5.185 4.550 0.000 0.000 0.334 69 Y C -1.494 174.443 175.900 0.062 0.000 1.185 69 Y CA -1.420 56.696 58.100 0.027 0.000 1.053 69 Y CB 1.164 39.617 38.460 -0.012 0.000 1.298 69 Y HN 0.263 nan 8.280 nan 0.000 0.459 70 D N 0.374 121.021 120.400 0.412 0.000 2.619 70 D HA 0.593 5.233 4.640 0.000 0.000 0.241 70 D C -0.745 175.740 176.300 0.310 0.000 1.087 70 D CA -0.638 53.567 54.000 0.342 0.000 0.851 70 D CB 2.283 43.250 40.800 0.279 0.000 1.474 70 D HN 0.824 nan 8.370 nan 0.000 0.478 71 T N -1.644 113.061 114.554 0.251 0.000 2.937 71 T HA 0.427 4.777 4.350 0.000 0.000 0.283 71 T C -1.973 172.655 174.700 -0.119 0.000 1.012 71 T CA -1.942 60.185 62.100 0.046 0.000 0.997 71 T CB 1.492 70.434 68.868 0.124 0.000 1.136 71 T HN -0.039 nan 8.240 nan 0.000 0.551 72 P HA -0.069 nan 4.420 nan 0.000 0.217 72 P C 1.283 178.524 177.300 -0.098 0.000 1.148 72 P CA 1.502 64.435 63.100 -0.279 0.000 0.828 72 P CB -0.057 31.413 31.700 -0.385 0.000 0.783 73 T N -6.289 108.229 114.554 -0.059 0.000 3.091 73 T HA 0.342 4.692 4.350 0.000 0.000 0.277 73 T C 0.523 175.222 174.700 -0.001 0.000 0.996 73 T CA -0.410 61.679 62.100 -0.019 0.000 0.897 73 T CB 0.331 69.188 68.868 -0.018 0.000 1.109 73 T HN -0.073 nan 8.240 nan 0.000 0.534 74 R N -0.076 120.437 120.500 0.021 0.000 2.774 74 R HA 0.558 4.898 4.340 0.000 0.000 0.272 74 R C -1.926 174.358 176.300 -0.026 0.000 1.000 74 R CA -0.852 55.218 56.100 -0.051 0.000 0.906 74 R CB 1.514 31.709 30.300 -0.176 0.000 1.227 74 R HN 0.315 nan 8.270 nan 0.000 0.468 75 H N 0.739 119.627 119.070 -0.302 0.000 2.489 75 H HA 0.439 4.995 4.556 0.000 0.000 0.343 75 H C -1.533 173.438 175.328 -0.594 0.000 1.086 75 H CA -0.346 55.511 56.048 -0.319 0.000 1.198 75 H CB 0.736 30.260 29.762 -0.397 0.000 1.490 75 H HN 0.378 nan 8.280 nan 0.000 0.504 76 Y N 2.252 122.000 120.300 -0.920 0.000 2.446 76 Y HA 0.620 5.170 4.550 0.000 0.000 0.345 76 Y C -0.265 175.097 175.900 -0.897 0.000 0.984 76 Y CA -0.865 56.756 58.100 -0.798 0.000 1.058 76 Y CB 2.067 40.035 38.460 -0.820 0.000 1.220 76 Y HN 0.802 nan 8.280 nan 0.000 0.455 77 A N 2.356 124.973 122.820 -0.339 0.000 2.287 77 A HA 0.540 4.860 4.320 0.000 0.000 0.317 77 A C -1.633 175.872 177.584 -0.131 0.000 1.220 77 A CA -0.504 51.423 52.037 -0.185 0.000 0.835 77 A CB 0.089 19.091 19.000 0.004 0.000 1.180 77 A HN 0.928 nan 8.150 nan 0.000 0.500 78 H N 1.448 120.360 119.070 -0.263 0.000 2.589 78 H HA 0.556 5.112 4.556 0.000 0.000 0.335 78 H C -1.299 173.875 175.328 -0.258 0.000 1.019 78 H CA -0.613 55.322 56.048 -0.189 0.000 1.213 78 H CB 1.627 31.352 29.762 -0.062 0.000 1.472 78 H HN 0.566 nan 8.280 nan 0.000 0.508 79 V N 5.199 124.926 119.914 -0.312 0.000 2.347 79 V HA 0.195 4.315 4.120 0.000 0.000 0.280 79 V C -0.724 175.283 176.094 -0.146 0.000 1.021 79 V CA -0.547 61.538 62.300 -0.358 0.000 0.847 79 V CB 1.181 32.724 31.823 -0.466 0.000 0.990 79 V HN 0.913 nan 8.190 nan 0.000 0.444 80 D N 6.401 126.812 120.400 0.019 0.000 2.347 80 D HA 0.337 4.977 4.640 0.000 0.000 0.235 80 D C -0.304 175.985 176.300 -0.017 0.000 1.149 80 D CA -0.027 54.008 54.000 0.057 0.000 0.850 80 D CB 0.520 41.370 40.800 0.083 0.000 1.061 80 D HN 0.683 nan 8.370 nan 0.000 0.487 81 C N 6.494 125.767 119.300 -0.044 0.000 2.401 81 C HA 0.553 5.013 4.460 0.000 0.000 0.365 81 C C -1.846 173.126 174.990 -0.031 0.000 1.250 81 C CA -1.370 57.610 59.018 -0.063 0.000 2.131 81 C CB 0.923 28.584 27.740 -0.131 0.000 2.445 81 C HN 0.574 nan 8.230 nan 0.000 0.550 82 P HA 0.193 nan 4.420 nan 0.000 0.275 82 P C 0.387 177.759 177.300 0.119 0.000 1.228 82 P CA 0.320 63.411 63.100 -0.015 0.000 0.786 82 P CB 0.841 32.426 31.700 -0.191 0.000 0.927 83 G N 0.601 109.488 108.800 0.146 0.000 2.939 83 G HA2 -0.067 3.893 3.960 0.000 0.000 0.210 83 G HA3 -0.067 3.893 3.960 0.000 0.000 0.210 83 G C 0.677 175.629 174.900 0.086 0.000 1.160 83 G CA 0.263 45.466 45.100 0.172 0.000 0.770 83 G HN 0.614 nan 8.290 nan 0.000 0.543 84 H N 1.044 120.193 119.070 0.131 0.000 2.683 84 H HA 0.363 4.919 4.556 0.000 0.000 0.339 84 H C 1.599 176.967 175.328 0.067 0.000 1.081 84 H CA 0.207 56.296 56.048 0.069 0.000 1.432 84 H CB 1.685 31.520 29.762 0.120 0.000 1.462 84 H HN 0.042 nan 8.280 nan 0.000 0.557 85 A N 4.393 127.134 122.820 -0.132 0.000 1.997 85 A HA -0.233 4.087 4.320 0.000 0.000 0.221 85 A C 1.905 179.568 177.584 0.131 0.000 1.172 85 A CA 1.872 53.917 52.037 0.013 0.000 0.645 85 A CB -0.215 18.721 19.000 -0.106 0.000 0.813 85 A HN 0.769 nan 8.150 nan 0.000 0.454 86 D N -1.767 118.793 120.400 0.267 0.000 2.311 86 D HA -0.123 4.517 4.640 0.000 0.000 0.212 86 D C 0.521 176.649 176.300 -0.286 0.000 0.972 86 D CA 1.123 55.022 54.000 -0.169 0.000 0.887 86 D CB -0.235 40.213 40.800 -0.587 0.000 0.915 86 D HN 0.694 nan 8.370 nan 0.000 0.497 87 Y N -0.700 119.675 120.300 0.124 0.000 2.555 87 Y HA 0.116 4.666 4.550 0.000 0.000 0.259 87 Y C 1.962 177.902 175.900 0.068 0.000 1.179 87 Y CA -0.433 57.714 58.100 0.078 0.000 1.230 87 Y CB -0.324 38.177 38.460 0.069 0.000 1.146 87 Y HN -0.165 nan 8.280 nan 0.000 0.526 88 V N -1.517 118.502 119.914 0.175 0.000 2.380 88 V HA -0.332 3.788 4.120 0.000 0.000 0.251 88 V C 2.152 178.297 176.094 0.085 0.000 1.063 88 V CA 1.727 64.096 62.300 0.115 0.000 1.055 88 V CB -0.491 31.381 31.823 0.081 0.000 0.657 88 V HN 0.266 nan 8.190 nan 0.000 0.455 89 K N 0.881 121.345 120.400 0.107 0.000 2.000 89 K HA -0.233 4.087 4.320 0.000 0.000 0.218 89 K C 2.208 178.887 176.600 0.132 0.000 1.053 89 K CA 2.058 58.423 56.287 0.130 0.000 0.946 89 K CB -0.641 31.956 32.500 0.163 0.000 0.723 89 K HN 0.601 nan 8.250 nan 0.000 0.446 90 N N 1.373 120.156 118.700 0.138 0.000 2.089 90 N HA -0.244 4.496 4.740 0.000 0.000 0.198 90 N C 1.879 177.434 175.510 0.075 0.000 1.017 90 N CA 2.347 55.465 53.050 0.113 0.000 0.880 90 N CB -0.486 38.068 38.487 0.111 0.000 1.042 90 N HN 0.473 nan 8.380 nan 0.000 0.446 91 M N -0.786 118.834 119.600 0.033 0.000 2.419 91 M HA 0.121 4.601 4.480 0.000 0.000 0.264 91 M C 1.941 178.231 176.300 -0.016 0.000 1.082 91 M CA 0.998 56.283 55.300 -0.024 0.000 1.119 91 M CB -0.372 32.155 32.600 -0.121 0.000 1.398 91 M HN -0.067 nan 8.290 nan 0.000 0.453 92 I N 1.358 121.929 120.570 0.003 0.000 2.118 92 I HA -0.260 3.910 4.170 0.000 0.000 0.241 92 I C 2.351 178.488 176.117 0.033 0.000 1.070 92 I CA 1.782 63.073 61.300 -0.016 0.000 1.327 92 I CB -0.817 37.136 38.000 -0.079 0.000 1.034 92 I HN 0.363 nan 8.210 nan 0.000 0.405 93 T N 0.205 114.822 114.554 0.106 0.000 2.929 93 T HA -0.092 4.258 4.350 0.000 0.000 0.271 93 T C 1.653 176.409 174.700 0.092 0.000 1.085 93 T CA 1.287 63.466 62.100 0.131 0.000 1.125 93 T CB -0.396 68.570 68.868 0.163 0.000 0.874 93 T HN 0.631 nan 8.240 nan 0.000 0.494 94 G N 0.696 109.536 108.800 0.066 0.000 2.417 94 G HA2 0.154 4.114 3.960 0.000 0.000 0.212 94 G HA3 0.154 4.114 3.960 0.000 0.000 0.212 94 G C 1.842 176.749 174.900 0.011 0.000 1.187 94 G CA 0.609 45.737 45.100 0.046 0.000 0.804 94 G HN 0.496 nan 8.290 nan 0.000 0.534 95 A N 1.362 124.174 122.820 -0.014 0.000 1.948 95 A HA 0.162 4.482 4.320 0.000 0.000 0.220 95 A C 2.730 180.319 177.584 0.009 0.000 1.177 95 A CA 2.360 54.384 52.037 -0.021 0.000 0.636 95 A CB -0.778 18.198 19.000 -0.040 0.000 0.815 95 A HN 0.864 nan 8.150 nan 0.000 0.449 96 A N -1.266 121.566 122.820 0.019 0.000 2.070 96 A HA -0.148 4.172 4.320 0.000 0.000 0.220 96 A C 1.947 179.557 177.584 0.044 0.000 1.159 96 A CA 1.483 53.538 52.037 0.030 0.000 0.656 96 A CB -0.332 18.692 19.000 0.039 0.000 0.800 96 A HN 0.677 nan 8.150 nan 0.000 0.453 97 Q N -1.219 118.609 119.800 0.047 0.000 2.282 97 Q HA 0.287 4.627 4.340 0.000 0.000 0.206 97 Q C -0.172 175.858 176.000 0.049 0.000 0.878 97 Q CA -0.278 55.558 55.803 0.056 0.000 0.944 97 Q CB 0.268 29.049 28.738 0.071 0.000 1.100 97 Q HN 0.639 nan 8.270 nan 0.000 0.509 98 M N 0.915 120.537 119.600 0.037 0.000 2.217 98 M HA 0.023 4.504 4.480 0.000 0.000 0.354 98 M C 0.320 176.664 176.300 0.073 0.000 1.225 98 M CA 0.191 55.513 55.300 0.037 0.000 1.137 98 M CB 0.729 33.336 32.600 0.010 0.000 1.576 98 M HN -0.049 nan 8.290 nan 0.000 0.461 99 D N 1.484 121.940 120.400 0.092 0.000 2.305 99 D HA 0.182 4.822 4.640 0.000 0.000 0.206 99 D C 0.632 177.054 176.300 0.204 0.000 0.974 99 D CA 0.607 54.689 54.000 0.135 0.000 0.871 99 D CB 0.623 41.492 40.800 0.115 0.000 0.947 99 D HN 0.800 nan 8.370 nan 0.000 0.516 100 G N -0.580 108.319 108.800 0.165 0.000 2.632 100 G HA2 0.569 4.529 3.960 0.000 0.000 0.292 100 G HA3 0.569 4.529 3.960 0.000 0.000 0.292 100 G C -1.843 173.114 174.900 0.095 0.000 1.465 100 G CA -0.160 45.059 45.100 0.198 0.000 0.824 100 G HN 0.144 nan 8.290 nan 0.000 0.509 101 A N 0.090 122.950 122.820 0.066 0.000 2.454 101 A HA 0.846 5.166 4.320 0.000 0.000 0.302 101 A C -0.798 176.776 177.584 -0.017 0.000 1.079 101 A CA -0.673 51.353 52.037 -0.018 0.000 0.731 101 A CB 1.275 20.241 19.000 -0.057 0.000 1.299 101 A HN 0.767 nan 8.150 nan 0.000 0.413 102 I N 2.051 122.598 120.570 -0.038 0.000 2.328 102 I HA 0.236 4.406 4.170 0.000 0.000 0.287 102 I C -0.709 175.408 176.117 0.001 0.000 1.012 102 I CA -0.558 60.741 61.300 -0.003 0.000 1.195 102 I CB 1.379 39.388 38.000 0.016 0.000 1.350 102 I HN 0.543 nan 8.210 nan 0.000 0.464 103 L N 8.946 130.170 121.223 0.001 0.000 2.283 103 L HA 0.352 4.692 4.340 0.000 0.000 0.287 103 L C -0.331 176.591 176.870 0.085 0.000 1.073 103 L CA -0.036 54.815 54.840 0.017 0.000 0.822 103 L CB 0.992 43.029 42.059 -0.037 0.000 1.186 103 L HN 0.286 nan 8.230 nan 0.000 0.436 104 V N 6.273 126.259 119.914 0.120 0.000 2.432 104 V HA 0.444 4.564 4.120 0.000 0.000 0.275 104 V C -0.169 176.053 176.094 0.214 0.000 1.043 104 V CA -0.489 61.924 62.300 0.188 0.000 0.925 104 V CB 1.377 33.307 31.823 0.179 0.000 0.985 104 V HN 0.517 nan 8.190 nan 0.000 0.466 105 V N 4.220 124.251 119.914 0.196 0.000 2.525 105 V HA 0.626 4.746 4.120 0.000 0.000 0.299 105 V C 0.362 176.474 176.094 0.030 0.000 1.034 105 V CA -0.789 61.648 62.300 0.228 0.000 0.863 105 V CB 1.796 33.690 31.823 0.119 0.000 0.999 105 V HN 0.975 nan 8.190 nan 0.000 0.423 106 A N 3.491 126.146 122.820 -0.274 0.000 2.488 106 A HA 0.622 4.942 4.320 0.000 0.000 0.249 106 A C 1.476 178.906 177.584 -0.256 0.000 1.083 106 A CA 0.452 52.236 52.037 -0.422 0.000 0.768 106 A CB 0.703 19.207 19.000 -0.825 0.000 1.017 106 A HN 1.441 nan 8.150 nan 0.000 0.496 107 A N 2.511 125.229 122.820 -0.170 0.000 2.019 107 A HA -0.047 4.273 4.320 0.000 0.000 0.219 107 A C 2.228 179.745 177.584 -0.110 0.000 1.164 107 A CA 2.297 54.264 52.037 -0.118 0.000 0.644 107 A CB -1.127 17.814 19.000 -0.099 0.000 0.805 107 A HN 1.162 nan 8.150 nan 0.000 0.449 108 T N -1.433 113.039 114.554 -0.137 0.000 2.588 108 T HA -0.165 4.185 4.350 0.000 0.000 0.261 108 T C 1.438 176.078 174.700 -0.099 0.000 1.069 108 T CA 1.674 63.710 62.100 -0.107 0.000 1.172 108 T CB -0.688 68.115 68.868 -0.109 0.000 0.863 108 T HN 0.319 nan 8.240 nan 0.000 0.408 109 D N 1.526 121.843 120.400 -0.138 0.000 2.097 109 D HA 0.306 4.946 4.640 0.000 0.000 0.197 109 D C 1.428 177.702 176.300 -0.043 0.000 0.984 109 D CA 1.703 55.655 54.000 -0.079 0.000 0.826 109 D CB -0.838 39.937 40.800 -0.041 0.000 0.973 109 D HN 0.882 nan 8.370 nan 0.000 0.460 110 G N -0.342 108.429 108.800 -0.048 0.000 2.725 110 G HA2 -0.184 3.777 3.960 0.000 0.000 0.220 110 G HA3 -0.184 3.777 3.960 0.000 0.000 0.220 110 G C -2.552 172.384 174.900 0.059 0.000 1.357 110 G CA -0.908 44.187 45.100 -0.007 0.000 0.866 110 G HN 0.027 nan 8.290 nan 0.000 0.548 111 P HA 0.365 nan 4.420 nan 0.000 0.265 111 P C 0.152 177.416 177.300 -0.059 0.000 1.193 111 P CA 0.380 63.486 63.100 0.010 0.000 0.765 111 P CB 0.463 32.165 31.700 0.004 0.000 0.823 112 M N 4.547 124.049 119.600 -0.164 0.000 2.755 112 M HA 0.330 4.810 4.480 0.000 0.000 0.298 112 M C -1.717 174.471 176.300 -0.186 0.000 1.251 112 M CA -2.662 52.437 55.300 -0.335 0.000 0.817 112 M CB 0.740 32.744 32.600 -0.993 0.000 1.760 112 M HN 0.029 nan 8.290 nan 0.000 0.473 113 P HA -0.219 nan 4.420 nan 0.000 0.219 113 P C 1.063 178.349 177.300 -0.024 0.000 1.161 113 P CA 1.715 64.806 63.100 -0.015 0.000 0.909 113 P CB 0.176 31.887 31.700 0.019 0.000 0.793 114 Q N -1.614 118.237 119.800 0.085 0.000 2.436 114 Q HA -0.024 4.317 4.340 0.000 0.000 0.209 114 Q C 1.907 177.669 176.000 -0.397 0.000 0.965 114 Q CA 1.200 56.838 55.803 -0.275 0.000 0.910 114 Q CB -1.150 27.265 28.738 -0.538 0.000 0.980 114 Q HN 0.335 nan 8.270 nan 0.000 0.491 115 T N 0.116 114.557 114.554 -0.188 0.000 2.812 115 T HA -0.059 4.291 4.350 0.000 0.000 0.264 115 T C 1.873 176.470 174.700 -0.172 0.000 1.042 115 T CA 0.755 62.756 62.100 -0.164 0.000 1.140 115 T CB 0.040 68.851 68.868 -0.095 0.000 0.870 115 T HN 0.245 nan 8.240 nan 0.000 0.445 116 R N 0.766 121.171 120.500 -0.158 0.000 2.070 116 R HA -0.081 4.259 4.340 0.000 0.000 0.233 116 R C 2.654 178.787 176.300 -0.277 0.000 1.137 116 R CA 1.247 57.220 56.100 -0.213 0.000 0.945 116 R CB -0.139 30.122 30.300 -0.065 0.000 0.845 116 R HN 0.303 nan 8.270 nan 0.000 0.430 117 E N -0.108 119.993 120.200 -0.165 0.000 2.085 117 E HA -0.202 4.148 4.350 0.000 0.000 0.194 117 E C 1.934 178.531 176.600 -0.004 0.000 0.994 117 E CA 1.470 57.817 56.400 -0.087 0.000 0.801 117 E CB -0.377 29.289 29.700 -0.057 0.000 0.743 117 E HN 0.615 nan 8.360 nan 0.000 0.453 118 H N -0.049 118.949 119.070 -0.119 0.000 2.389 118 H HA 0.001 4.557 4.556 0.000 0.000 0.299 118 H C 2.351 177.603 175.328 -0.127 0.000 1.081 118 H CA 0.692 56.679 56.048 -0.102 0.000 1.345 118 H CB 0.084 29.792 29.762 -0.089 0.000 1.393 118 H HN 0.089 nan 8.280 nan 0.000 0.520 119 I N 0.414 120.935 120.570 -0.081 0.000 2.179 119 I HA -0.252 3.918 4.170 0.000 0.000 0.242 119 I C 2.458 178.516 176.117 -0.098 0.000 1.088 119 I CA 0.618 61.824 61.300 -0.157 0.000 1.357 119 I CB -0.099 37.715 38.000 -0.310 0.000 1.051 119 I HN 0.193 nan 8.210 nan 0.000 0.409 120 L N 0.936 121.981 121.223 -0.297 0.000 1.989 120 L HA -0.225 4.115 4.340 0.000 0.000 0.211 120 L C 2.309 179.215 176.870 0.059 0.000 1.071 120 L CA 1.848 56.639 54.840 -0.081 0.000 0.749 120 L CB -0.803 41.232 42.059 -0.039 0.000 0.890 120 L HN 0.190 nan 8.230 nan 0.000 0.431 121 L N -0.019 121.222 121.223 0.030 0.000 2.079 121 L HA -0.016 4.324 4.340 0.000 0.000 0.210 121 L C 2.284 179.183 176.870 0.048 0.000 1.081 121 L CA 2.107 56.963 54.840 0.027 0.000 0.752 121 L CB -1.487 40.577 42.059 0.008 0.000 0.896 121 L HN 0.320 nan 8.230 nan 0.000 0.433 122 G N -0.740 108.108 108.800 0.080 0.000 2.446 122 G HA2 -0.365 3.596 3.960 0.000 0.000 0.217 122 G HA3 -0.365 3.596 3.960 0.000 0.000 0.217 122 G C 1.741 176.798 174.900 0.262 0.000 1.168 122 G CA 0.875 46.059 45.100 0.141 0.000 0.771 122 G HN 0.404 nan 8.290 nan 0.000 0.551 123 R N 0.648 121.345 120.500 0.329 0.000 2.081 123 R HA -0.016 4.324 4.340 0.000 0.000 0.235 123 R C 2.692 179.017 176.300 0.042 0.000 1.131 123 R CA 1.876 58.057 56.100 0.135 0.000 0.960 123 R CB -0.655 29.697 30.300 0.086 0.000 0.856 123 R HN 0.517 nan 8.270 nan 0.000 0.436 124 Q N -0.368 119.468 119.800 0.061 0.000 2.084 124 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 124 Q C 1.912 177.910 176.000 -0.003 0.000 0.978 124 Q CA 1.923 57.740 55.803 0.024 0.000 0.844 124 Q CB -0.109 28.640 28.738 0.019 0.000 0.898 124 Q HN 0.438 nan 8.270 nan 0.000 0.426 125 V N -3.295 116.621 119.914 0.003 0.000 3.306 125 V HA 0.302 4.422 4.120 0.000 0.000 0.264 125 V C 1.123 177.218 176.094 0.002 0.000 1.149 125 V CA 0.858 63.151 62.300 -0.011 0.000 1.143 125 V CB -0.394 31.421 31.823 -0.013 0.000 0.767 125 V HN 0.444 nan 8.190 nan 0.000 0.476 126 G N 0.187 108.997 108.800 0.017 0.000 2.142 126 G HA2 -0.191 3.770 3.960 0.000 0.000 0.225 126 G HA3 -0.191 3.770 3.960 0.000 0.000 0.225 126 G C -0.040 174.890 174.900 0.049 0.000 1.015 126 G CA -0.076 45.027 45.100 0.005 0.000 0.716 126 G HN 0.836 nan 8.290 nan 0.000 0.508 127 V N 1.814 121.801 119.914 0.121 0.000 2.475 127 V HA 0.074 4.194 4.120 0.000 0.000 0.292 127 V C 0.487 176.679 176.094 0.163 0.000 1.003 127 V CA 0.103 62.486 62.300 0.138 0.000 1.120 127 V CB 0.914 32.822 31.823 0.142 0.000 0.937 127 V HN 0.374 nan 8.190 nan 0.000 0.476 128 P HA -0.087 nan 4.420 nan 0.000 0.218 128 P C -0.216 176.812 177.300 -0.453 0.000 1.149 128 P CA 1.292 64.268 63.100 -0.205 0.000 0.817 128 P CB 0.245 31.828 31.700 -0.196 0.000 0.785 129 Y N -1.302 119.112 120.300 0.191 0.000 2.534 129 Y HA 0.554 5.104 4.550 0.000 0.000 0.345 129 Y C 0.228 176.208 175.900 0.133 0.000 1.031 129 Y CA -1.027 57.202 58.100 0.215 0.000 1.022 129 Y CB 2.019 40.580 38.460 0.169 0.000 1.292 129 Y HN -0.319 nan 8.280 nan 0.000 0.459 130 I N 4.187 124.909 120.570 0.252 0.000 2.499 130 I HA 0.463 4.634 4.170 0.000 0.000 0.288 130 I C -1.082 175.028 176.117 -0.011 0.000 1.048 130 I CA -0.595 60.693 61.300 -0.020 0.000 1.062 130 I CB 1.932 39.690 38.000 -0.404 0.000 1.238 130 I HN 0.464 nan 8.210 nan 0.000 0.426 131 I N 6.137 126.681 120.570 -0.043 0.000 2.474 131 I HA 0.453 4.623 4.170 0.000 0.000 0.294 131 I C -0.531 175.534 176.117 -0.087 0.000 1.005 131 I CA -0.997 60.218 61.300 -0.143 0.000 1.113 131 I CB 2.296 40.250 38.000 -0.077 0.000 1.289 131 I HN 0.141 nan 8.210 nan 0.000 0.436 132 V N 5.778 125.621 119.914 -0.118 0.000 2.435 132 V HA 0.310 4.430 4.120 0.000 0.000 0.290 132 V C -0.742 175.381 176.094 0.048 0.000 1.030 132 V CA -0.581 61.698 62.300 -0.035 0.000 0.881 132 V CB 1.659 33.438 31.823 -0.074 0.000 0.983 132 V HN 0.459 nan 8.190 nan 0.000 0.445 133 F N 5.622 125.550 119.950 -0.036 0.000 2.366 133 F HA 0.542 5.070 4.527 0.000 0.000 0.366 133 F C -0.316 175.480 175.800 -0.007 0.000 1.096 133 F CA -0.801 57.193 58.000 -0.009 0.000 1.060 133 F CB 1.227 40.230 39.000 0.005 0.000 1.282 133 F HN 0.398 nan 8.300 nan 0.000 0.450 134 L N 7.430 128.454 121.223 -0.332 0.000 2.433 134 L HA 0.194 4.535 4.340 0.000 0.000 0.284 134 L C 0.107 176.764 176.870 -0.356 0.000 1.120 134 L CA 0.492 55.191 54.840 -0.235 0.000 0.879 134 L CB -0.416 41.525 42.059 -0.197 0.000 1.232 134 L HN 0.665 nan 8.230 nan 0.000 0.454 135 N N 3.076 121.704 118.700 -0.119 0.000 2.434 135 N HA 0.156 4.896 4.740 0.000 0.000 0.266 135 N C -0.149 175.290 175.510 -0.117 0.000 1.223 135 N CA -0.471 52.566 53.050 -0.021 0.000 0.972 135 N CB 0.535 39.137 38.487 0.191 0.000 1.207 135 N HN 0.527 nan 8.380 nan 0.000 0.525 136 K N -0.172 120.149 120.400 -0.132 0.000 3.088 136 K HA -0.185 4.135 4.320 0.000 0.000 0.273 136 K C 0.524 176.995 176.600 -0.215 0.000 1.111 136 K CA 0.104 56.278 56.287 -0.189 0.000 0.803 136 K CB -2.318 30.091 32.500 -0.151 0.000 1.226 136 K HN 0.515 nan 8.250 nan 0.000 0.485 137 C N 1.566 120.712 119.300 -0.256 0.000 2.491 137 C HA -0.062 4.398 4.460 0.000 0.000 0.277 137 C C 2.220 177.123 174.990 -0.145 0.000 1.455 137 C CA 0.826 59.757 59.018 -0.145 0.000 1.758 137 C CB -0.862 26.870 27.740 -0.014 0.000 1.745 137 C HN 0.610 nan 8.230 nan 0.000 0.558 138 D N 0.126 120.281 120.400 -0.409 0.000 2.312 138 D HA -0.121 4.520 4.640 0.000 0.000 0.211 138 D C 1.637 177.880 176.300 -0.095 0.000 0.964 138 D CA 0.828 54.652 54.000 -0.294 0.000 0.877 138 D CB -0.231 40.255 40.800 -0.524 0.000 0.924 138 D HN 0.365 nan 8.370 nan 0.000 0.515 139 M N 0.515 120.047 119.600 -0.112 0.000 2.495 139 M HA 0.136 4.616 4.480 0.000 0.000 0.237 139 M C -0.395 175.884 176.300 -0.036 0.000 1.131 139 M CA 0.200 55.460 55.300 -0.066 0.000 1.032 139 M CB 0.879 33.429 32.600 -0.083 0.000 1.513 139 M HN -0.248 nan 8.290 nan 0.000 0.488 140 V N 0.117 120.018 119.914 -0.021 0.000 2.487 140 V HA 0.275 4.396 4.120 0.000 0.000 0.298 140 V C 0.092 176.203 176.094 0.029 0.000 1.028 140 V CA -0.667 61.630 62.300 -0.005 0.000 0.860 140 V CB 1.816 33.627 31.823 -0.020 0.000 0.991 140 V HN 0.044 nan 8.190 nan 0.000 0.427 141 D N 1.814 122.227 120.400 0.023 0.000 2.407 141 D HA 0.056 4.696 4.640 0.000 0.000 0.208 141 D C 0.208 176.519 176.300 0.018 0.000 1.083 141 D CA 0.095 54.114 54.000 0.031 0.000 0.844 141 D CB 0.599 41.416 40.800 0.027 0.000 0.967 141 D HN 0.644 nan 8.370 nan 0.000 0.506 142 D N 0.766 121.171 120.400 0.009 0.000 2.339 142 D HA 0.033 4.673 4.640 0.000 0.000 0.241 142 D C 1.066 177.367 176.300 0.001 0.000 1.183 142 D CA -0.047 53.955 54.000 0.003 0.000 0.859 142 D CB 1.253 42.052 40.800 -0.003 0.000 1.067 142 D HN -0.222 nan 8.370 nan 0.000 0.484 143 E N 2.363 122.564 120.200 0.002 0.000 2.204 143 E HA -0.152 4.198 4.350 0.000 0.000 0.195 143 E C 1.153 177.750 176.600 -0.005 0.000 0.990 143 E CA 1.143 57.542 56.400 -0.001 0.000 0.821 143 E CB 0.224 29.923 29.700 -0.002 0.000 0.750 143 E HN 0.621 nan 8.360 nan 0.000 0.477 144 E N -0.596 119.601 120.200 -0.005 0.000 2.107 144 E HA -0.143 4.207 4.350 0.000 0.000 0.191 144 E C 1.890 178.485 176.600 -0.009 0.000 0.982 144 E CA 0.598 56.994 56.400 -0.006 0.000 0.809 144 E CB -0.054 29.642 29.700 -0.005 0.000 0.756 144 E HN 0.173 nan 8.360 nan 0.000 0.459 145 L N 1.066 122.283 121.223 -0.010 0.000 2.017 145 L HA -0.159 4.181 4.340 0.000 0.000 0.208 145 L C 2.002 178.862 176.870 -0.018 0.000 1.073 145 L CA 1.526 56.358 54.840 -0.014 0.000 0.745 145 L CB -0.303 41.747 42.059 -0.015 0.000 0.894 145 L HN 0.104 nan 8.230 nan 0.000 0.432 146 L N -0.822 120.391 121.223 -0.016 0.000 2.017 146 L HA -0.214 4.126 4.340 0.000 0.000 0.208 146 L C 2.532 179.389 176.870 -0.022 0.000 1.073 146 L CA 1.560 56.387 54.840 -0.022 0.000 0.745 146 L CB -0.756 41.294 42.059 -0.016 0.000 0.894 146 L HN 0.338 nan 8.230 nan 0.000 0.432 147 E N 0.238 120.428 120.200 -0.016 0.000 2.085 147 E HA -0.274 4.077 4.350 0.000 0.000 0.194 147 E C 2.284 178.876 176.600 -0.014 0.000 0.994 147 E CA 1.270 57.662 56.400 -0.014 0.000 0.801 147 E CB -0.190 29.504 29.700 -0.010 0.000 0.743 147 E HN 0.426 nan 8.360 nan 0.000 0.453 148 L N 0.764 121.980 121.223 -0.013 0.000 2.017 148 L HA -0.193 4.147 4.340 0.000 0.000 0.208 148 L C 2.376 179.239 176.870 -0.013 0.000 1.073 148 L CA 1.014 55.847 54.840 -0.011 0.000 0.745 148 L CB -0.099 41.954 42.059 -0.011 0.000 0.894 148 L HN 0.006 nan 8.230 nan 0.000 0.432 149 V N 0.024 119.927 119.914 -0.018 0.000 2.343 149 V HA -0.290 3.830 4.120 0.000 0.000 0.247 149 V C 2.391 178.473 176.094 -0.020 0.000 1.051 149 V CA 2.089 64.377 62.300 -0.020 0.000 1.036 149 V CB -0.647 31.158 31.823 -0.031 0.000 0.654 149 V HN 0.499 nan 8.190 nan 0.000 0.451 150 E N -0.423 119.762 120.200 -0.025 0.000 2.058 150 E HA -0.285 4.065 4.350 0.000 0.000 0.194 150 E C 2.195 178.785 176.600 -0.017 0.000 0.997 150 E CA 1.717 58.100 56.400 -0.028 0.000 0.801 150 E CB -0.252 29.428 29.700 -0.034 0.000 0.746 150 E HN 0.538 nan 8.360 nan 0.000 0.450 151 M N 1.134 120.727 119.600 -0.011 0.000 2.082 151 M HA -0.260 4.220 4.480 0.000 0.000 0.258 151 M C 2.286 178.588 176.300 0.004 0.000 1.069 151 M CA 2.076 57.374 55.300 -0.003 0.000 1.102 151 M CB -0.179 32.419 32.600 -0.003 0.000 1.336 151 M HN 0.068 nan 8.290 nan 0.000 0.404 152 E N -1.171 119.031 120.200 0.003 0.000 2.347 152 E HA -0.101 4.249 4.350 0.000 0.000 0.196 152 E C 1.560 178.172 176.600 0.021 0.000 1.008 152 E CA 1.092 57.499 56.400 0.012 0.000 0.852 152 E CB -0.318 29.387 29.700 0.009 0.000 0.783 152 E HN 0.400 nan 8.360 nan 0.000 0.505 153 V N 1.362 121.283 119.914 0.011 0.000 2.453 153 V HA -0.144 3.976 4.120 0.000 0.000 0.247 153 V C 2.437 178.545 176.094 0.024 0.000 1.048 153 V CA 1.746 64.054 62.300 0.013 0.000 1.049 153 V CB -0.462 31.357 31.823 -0.006 0.000 0.672 153 V HN 0.260 nan 8.190 nan 0.000 0.457 154 R N -0.011 120.499 120.500 0.017 0.000 2.081 154 R HA -0.151 4.189 4.340 0.000 0.000 0.235 154 R C 2.254 178.586 176.300 0.054 0.000 1.131 154 R CA 1.623 57.740 56.100 0.028 0.000 0.960 154 R CB -0.254 30.054 30.300 0.013 0.000 0.856 154 R HN 0.619 nan 8.270 nan 0.000 0.436 155 E N 0.568 120.796 120.200 0.046 0.000 2.106 155 E HA -0.182 4.168 4.350 0.000 0.000 0.192 155 E C 1.916 178.567 176.600 0.086 0.000 0.984 155 E CA 0.710 57.142 56.400 0.052 0.000 0.806 155 E CB -0.072 29.648 29.700 0.034 0.000 0.750 155 E HN 0.093 nan 8.360 nan 0.000 0.458 156 L N 1.058 122.344 121.223 0.105 0.000 2.046 156 L HA -0.147 4.193 4.340 0.000 0.000 0.208 156 L C 2.036 179.075 176.870 0.282 0.000 1.077 156 L CA 1.477 56.426 54.840 0.182 0.000 0.747 156 L CB -0.294 41.845 42.059 0.134 0.000 0.896 156 L HN 0.112 nan 8.230 nan 0.000 0.432 157 L N -1.437 119.905 121.223 0.199 0.000 2.046 157 L HA -0.200 4.141 4.340 0.000 0.000 0.208 157 L C 2.469 179.521 176.870 0.303 0.000 1.077 157 L CA 1.397 56.393 54.840 0.259 0.000 0.747 157 L CB -0.580 41.571 42.059 0.153 0.000 0.896 157 L HN 0.215 nan 8.230 nan 0.000 0.432 158 S N -0.786 115.023 115.700 0.182 0.000 2.382 158 S HA -0.275 4.195 4.470 0.000 0.000 0.228 158 S C 1.863 176.505 174.600 0.070 0.000 1.027 158 S CA 1.294 59.566 58.200 0.119 0.000 0.991 158 S CB -0.209 63.032 63.200 0.069 0.000 0.823 158 S HN 0.424 nan 8.310 nan 0.000 0.469 159 Q N -0.349 119.485 119.800 0.057 0.000 2.364 159 Q HA -0.070 4.270 4.340 0.000 0.000 0.209 159 Q C 0.392 176.215 176.000 -0.295 0.000 0.977 159 Q CA 1.228 56.964 55.803 -0.111 0.000 0.885 159 Q CB -0.066 28.586 28.738 -0.144 0.000 0.941 159 Q HN 0.643 nan 8.270 nan 0.000 0.464 160 Y N -0.320 120.027 120.300 0.078 0.000 2.607 160 Y HA 0.183 4.733 4.550 0.000 0.000 0.266 160 Y C -0.296 175.573 175.900 -0.051 0.000 1.178 160 Y CA 0.006 58.149 58.100 0.072 0.000 1.226 160 Y CB 0.627 39.204 38.460 0.196 0.000 1.144 160 Y HN 0.154 nan 8.280 nan 0.000 0.528 161 D N -0.544 119.854 120.400 -0.002 0.000 2.835 161 D HA -0.232 4.408 4.640 0.000 0.000 0.230 161 D C -0.978 175.168 176.300 -0.255 0.000 1.130 161 D CA 0.562 54.484 54.000 -0.131 0.000 0.738 161 D CB -1.474 39.208 40.800 -0.197 0.000 1.090 161 D HN 0.146 nan 8.370 nan 0.000 0.433 162 F N -0.659 119.330 119.950 0.065 0.000 2.507 162 F HA 0.506 5.033 4.527 0.000 0.000 0.327 162 F C -1.523 174.311 175.800 0.057 0.000 1.068 162 F CA -2.314 55.721 58.000 0.058 0.000 0.965 162 F CB 1.313 40.358 39.000 0.076 0.000 1.192 162 F HN -0.262 nan 8.300 nan 0.000 0.476 163 P HA 0.084 nan 4.420 nan 0.000 0.238 163 P C 0.990 178.387 177.300 0.162 0.000 1.729 163 P CA 0.338 63.554 63.100 0.192 0.000 1.055 163 P CB -0.232 31.605 31.700 0.228 0.000 1.980 164 G N 1.413 110.297 108.800 0.141 0.000 2.505 164 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 164 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 164 G C 1.134 176.065 174.900 0.053 0.000 1.145 164 G CA 0.756 45.912 45.100 0.093 0.000 0.761 164 G HN 0.278 nan 8.290 nan 0.000 0.571 165 D N 0.653 121.086 120.400 0.055 0.000 2.234 165 D HA -0.031 4.609 4.640 0.000 0.000 0.205 165 D C 1.293 177.616 176.300 0.038 0.000 0.962 165 D CA 0.741 54.763 54.000 0.038 0.000 0.855 165 D CB -0.064 40.759 40.800 0.039 0.000 0.951 165 D HN 0.271 nan 8.370 nan 0.000 0.500 166 D N 0.392 120.833 120.400 0.070 0.000 2.349 166 D HA 0.006 4.646 4.640 0.000 0.000 0.214 166 D C 0.127 176.445 176.300 0.030 0.000 1.063 166 D CA 0.227 54.281 54.000 0.091 0.000 0.847 166 D CB 0.374 41.278 40.800 0.173 0.000 0.933 166 D HN -0.030 nan 8.370 nan 0.000 0.513 167 T N 4.210 118.742 114.554 -0.036 0.000 2.799 167 T HA 0.161 4.511 4.350 0.000 0.000 0.296 167 T C -2.232 172.245 174.700 -0.371 0.000 0.947 167 T CA -0.938 61.041 62.100 -0.202 0.000 1.141 167 T CB 1.362 70.163 68.868 -0.112 0.000 0.891 167 T HN 0.045 nan 8.240 nan 0.000 0.533 168 P HA 0.355 nan 4.420 nan 0.000 0.276 168 P C -0.775 176.176 177.300 -0.581 0.000 1.235 168 P CA -0.247 62.334 63.100 -0.866 0.000 0.772 168 P CB 0.679 31.305 31.700 -1.789 0.000 0.871 169 I N 3.155 123.498 120.570 -0.378 0.000 2.418 169 I HA 0.264 4.434 4.170 0.000 0.000 0.287 169 I C -0.164 175.873 176.117 -0.133 0.000 1.008 169 I CA -1.143 60.029 61.300 -0.213 0.000 1.104 169 I CB 2.290 40.204 38.000 -0.143 0.000 1.264 169 I HN -0.008 nan 8.210 nan 0.000 0.438 170 V N 6.748 126.598 119.914 -0.107 0.000 2.394 170 V HA 0.398 4.518 4.120 0.000 0.000 0.282 170 V C 0.252 176.160 176.094 -0.309 0.000 1.031 170 V CA -0.694 61.560 62.300 -0.077 0.000 0.881 170 V CB 1.543 33.418 31.823 0.086 0.000 0.982 170 V HN 0.645 nan 8.190 nan 0.000 0.451 171 R N 3.356 123.740 120.500 -0.192 0.000 2.196 171 R HA 0.635 4.975 4.340 0.000 0.000 0.340 171 R C 0.379 176.593 176.300 -0.144 0.000 1.043 171 R CA -0.027 55.955 56.100 -0.196 0.000 0.883 171 R CB 1.303 31.577 30.300 -0.043 0.000 1.078 171 R HN 0.935 nan 8.270 nan 0.000 0.462 172 G N -0.111 108.446 108.800 -0.405 0.000 2.827 172 G HA2 0.382 4.342 3.960 0.000 0.000 0.296 172 G HA3 0.382 4.342 3.960 0.000 0.000 0.296 172 G C -1.406 173.376 174.900 -0.196 0.000 1.362 172 G CA -0.406 44.659 45.100 -0.059 0.000 0.809 172 G HN 0.327 nan 8.290 nan 0.000 0.522 173 S N -1.057 114.565 115.700 -0.131 0.000 2.789 173 S HA 0.541 5.011 4.470 0.000 0.000 0.286 173 S C 1.016 175.579 174.600 -0.061 0.000 1.153 173 S CA 0.571 58.531 58.200 -0.400 0.000 1.084 173 S CB 0.923 63.353 63.200 -1.283 0.000 1.036 173 S HN 1.479 nan 8.310 nan 0.000 0.484 174 A N 4.525 127.389 122.820 0.073 0.000 1.933 174 A HA 0.013 4.333 4.320 0.000 0.000 0.218 174 A C 1.879 179.420 177.584 -0.071 0.000 1.175 174 A CA 1.517 53.545 52.037 -0.015 0.000 0.628 174 A CB -0.650 18.310 19.000 -0.067 0.000 0.814 174 A HN 0.841 nan 8.150 nan 0.000 0.444 175 L N -0.116 121.045 121.223 -0.103 0.000 2.005 175 L HA -0.114 4.226 4.340 0.000 0.000 0.207 175 L C 2.250 179.058 176.870 -0.103 0.000 1.072 175 L CA 2.097 56.876 54.840 -0.101 0.000 0.744 175 L CB -0.466 41.528 42.059 -0.108 0.000 0.895 175 L HN 0.249 nan 8.230 nan 0.000 0.433 176 K N -0.317 119.974 120.400 -0.183 0.000 2.097 176 K HA -0.111 4.209 4.320 0.000 0.000 0.206 176 K C 2.030 178.645 176.600 0.025 0.000 1.049 176 K CA 1.339 57.556 56.287 -0.116 0.000 0.933 176 K CB -0.483 31.821 32.500 -0.326 0.000 0.717 176 K HN 0.479 nan 8.250 nan 0.000 0.442 177 A N 1.879 124.725 122.820 0.042 0.000 1.902 177 A HA -0.121 4.199 4.320 0.000 0.000 0.217 177 A C 2.156 179.752 177.584 0.020 0.000 1.181 177 A CA 0.975 53.067 52.037 0.092 0.000 0.623 177 A CB -0.596 18.467 19.000 0.104 0.000 0.818 177 A HN 0.216 nan 8.150 nan 0.000 0.443 178 L N -0.503 120.708 121.223 -0.020 0.000 2.131 178 L HA -0.153 4.187 4.340 0.000 0.000 0.210 178 L C 2.008 178.866 176.870 -0.020 0.000 1.092 178 L CA 1.653 56.471 54.840 -0.037 0.000 0.759 178 L CB -0.327 41.700 42.059 -0.054 0.000 0.903 178 L HN 0.513 nan 8.230 nan 0.000 0.435 179 E N -0.893 119.301 120.200 -0.009 0.000 2.502 179 E HA 0.021 4.371 4.350 0.000 0.000 0.194 179 E C 1.150 177.759 176.600 0.015 0.000 1.062 179 E CA 0.480 56.880 56.400 -0.000 0.000 0.867 179 E CB 0.196 29.895 29.700 -0.002 0.000 0.888 179 E HN 0.643 nan 8.360 nan 0.000 0.510 180 G N 1.971 110.785 108.800 0.023 0.000 2.159 180 G HA2 -0.228 3.732 3.960 0.000 0.000 0.227 180 G HA3 -0.228 3.732 3.960 0.000 0.000 0.227 180 G C -0.089 174.841 174.900 0.050 0.000 0.986 180 G CA -0.024 45.092 45.100 0.027 0.000 0.651 180 G HN 0.303 nan 8.290 nan 0.000 0.523 181 D N 1.132 121.589 120.400 0.096 0.000 2.349 181 D HA 0.520 5.161 4.640 0.000 0.000 0.266 181 D C 1.702 178.067 176.300 0.109 0.000 1.293 181 D CA 0.650 54.730 54.000 0.134 0.000 0.926 181 D CB 0.844 41.812 40.800 0.279 0.000 1.090 181 D HN 0.439 nan 8.370 nan 0.000 0.502 182 A N 4.849 127.693 122.820 0.039 0.000 1.917 182 A HA -0.234 4.086 4.320 0.000 0.000 0.219 182 A C 1.914 179.479 177.584 -0.031 0.000 1.182 182 A CA 1.456 53.493 52.037 0.000 0.000 0.633 182 A CB -0.337 18.650 19.000 -0.023 0.000 0.819 182 A HN 0.741 nan 8.150 nan 0.000 0.448 183 E N -1.698 118.447 120.200 -0.092 0.000 2.153 183 E HA -0.231 4.119 4.350 0.000 0.000 0.194 183 E C 1.745 178.173 176.600 -0.287 0.000 0.988 183 E CA 1.344 57.598 56.400 -0.243 0.000 0.811 183 E CB -0.199 29.268 29.700 -0.388 0.000 0.746 183 E HN 0.918 nan 8.360 nan 0.000 0.466 184 W N 1.029 122.329 121.300 -0.000 0.000 2.523 184 W HA 0.018 4.678 4.660 0.000 0.000 0.278 184 W C 2.011 178.544 176.519 0.024 0.000 1.236 184 W CA 0.025 57.380 57.345 0.017 0.000 1.306 184 W CB 0.242 29.715 29.460 0.022 0.000 1.101 184 W HN 0.024 nan 8.180 nan 0.000 0.577 185 E N 0.531 120.847 120.200 0.192 0.000 2.153 185 E HA -0.200 4.150 4.350 0.000 0.000 0.194 185 E C 2.285 178.923 176.600 0.062 0.000 0.988 185 E CA 1.168 57.627 56.400 0.099 0.000 0.811 185 E CB -0.353 29.367 29.700 0.033 0.000 0.746 185 E HN 0.247 nan 8.360 nan 0.000 0.466 186 A N 1.678 124.519 122.820 0.035 0.000 1.972 186 A HA -0.201 4.120 4.320 0.000 0.000 0.219 186 A C 1.935 179.552 177.584 0.055 0.000 1.169 186 A CA 1.198 53.239 52.037 0.007 0.000 0.635 186 A CB -0.143 18.833 19.000 -0.039 0.000 0.810 186 A HN -0.031 nan 8.150 nan 0.000 0.446 187 K N -0.168 120.308 120.400 0.126 0.000 2.148 187 K HA -0.006 4.314 4.320 0.000 0.000 0.204 187 K C 1.785 178.545 176.600 0.266 0.000 1.050 187 K CA 0.733 57.143 56.287 0.204 0.000 0.942 187 K CB -0.490 32.193 32.500 0.305 0.000 0.724 187 K HN 0.461 nan 8.250 nan 0.000 0.446 188 I N 1.278 121.978 120.570 0.216 0.000 2.226 188 I HA -0.224 3.947 4.170 0.000 0.000 0.245 188 I C 2.290 178.446 176.117 0.065 0.000 1.100 188 I CA 1.137 62.507 61.300 0.116 0.000 1.374 188 I CB -1.002 37.002 38.000 0.005 0.000 1.057 188 I HN 0.066 nan 8.210 nan 0.000 0.413 189 L N 0.184 121.436 121.223 0.049 0.000 2.141 189 L HA -0.193 4.147 4.340 0.000 0.000 0.209 189 L C 2.544 179.443 176.870 0.048 0.000 1.094 189 L CA 1.136 56.005 54.840 0.048 0.000 0.763 189 L CB -0.499 41.572 42.059 0.019 0.000 0.908 189 L HN 0.324 nan 8.230 nan 0.000 0.437 190 E N 0.603 120.835 120.200 0.052 0.000 2.051 190 E HA -0.268 4.082 4.350 0.000 0.000 0.192 190 E C 2.230 178.870 176.600 0.066 0.000 0.991 190 E CA 1.159 57.560 56.400 0.002 0.000 0.799 190 E CB -0.014 29.722 29.700 0.060 0.000 0.748 190 E HN 0.290 nan 8.360 nan 0.000 0.449 191 L N 1.067 122.416 121.223 0.210 0.000 2.012 191 L HA -0.150 4.190 4.340 0.000 0.000 0.210 191 L C 2.288 179.253 176.870 0.158 0.000 1.073 191 L CA 2.375 57.386 54.840 0.285 0.000 0.748 191 L CB -0.785 41.435 42.059 0.270 0.000 0.891 191 L HN 0.166 nan 8.230 nan 0.000 0.431 192 A N -0.532 122.321 122.820 0.055 0.000 1.933 192 A HA -0.081 4.239 4.320 0.000 0.000 0.218 192 A C 2.345 179.952 177.584 0.038 0.000 1.175 192 A CA 1.537 53.577 52.037 0.004 0.000 0.628 192 A CB -1.608 17.402 19.000 0.016 0.000 0.814 192 A HN 0.566 nan 8.150 nan 0.000 0.444 193 G N -1.183 107.619 108.800 0.002 0.000 2.418 193 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 193 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 193 G C 1.296 176.170 174.900 -0.043 0.000 1.158 193 G CA 1.122 46.177 45.100 -0.075 0.000 0.771 193 G HN 0.415 nan 8.290 nan 0.000 0.545 194 F N 0.731 120.721 119.950 0.068 0.000 2.234 194 F HA 0.139 4.666 4.527 0.000 0.000 0.299 194 F C 2.613 178.485 175.800 0.120 0.000 1.087 194 F CA 0.385 58.435 58.000 0.083 0.000 1.340 194 F CB -0.403 38.615 39.000 0.031 0.000 1.031 194 F HN 0.025 nan 8.300 nan 0.000 0.500 195 L N -0.480 120.898 121.223 0.258 0.000 2.046 195 L HA -0.243 4.098 4.340 0.000 0.000 0.208 195 L C 2.133 179.175 176.870 0.286 0.000 1.077 195 L CA 1.356 56.323 54.840 0.212 0.000 0.747 195 L CB -0.675 41.365 42.059 -0.032 0.000 0.896 195 L HN 0.038 nan 8.230 nan 0.000 0.432 196 D N -0.496 120.051 120.400 0.246 0.000 2.117 196 D HA -0.141 4.499 4.640 0.000 0.000 0.197 196 D C 2.393 178.775 176.300 0.138 0.000 0.987 196 D CA 1.822 55.948 54.000 0.209 0.000 0.829 196 D CB -0.013 40.867 40.800 0.134 0.000 0.961 196 D HN 0.369 nan 8.370 nan 0.000 0.460 197 S N -1.125 114.665 115.700 0.150 0.000 2.441 197 S HA -0.074 4.396 4.470 0.000 0.000 0.224 197 S C 2.142 176.840 174.600 0.164 0.000 1.043 197 S CA -0.041 58.241 58.200 0.136 0.000 0.948 197 S CB -0.668 62.612 63.200 0.133 0.000 0.810 197 S HN 0.303 nan 8.310 nan 0.000 0.504 198 Y N 1.917 122.279 120.300 0.104 0.000 2.337 198 Y HA 0.392 4.943 4.550 0.000 0.000 0.293 198 Y C 0.502 176.261 175.900 -0.235 0.000 1.123 198 Y CA 0.462 58.570 58.100 0.014 0.000 1.201 198 Y CB 0.111 38.627 38.460 0.093 0.000 1.011 198 Y HN 0.180 nan 8.280 nan 0.000 0.545 199 I N 4.451 124.938 120.570 -0.137 0.000 2.297 199 I HA 0.195 4.365 4.170 0.000 0.000 0.291 199 I C -2.126 173.834 176.117 -0.262 0.000 1.033 199 I CA -2.192 58.888 61.300 -0.366 0.000 1.253 199 I CB 0.786 38.768 38.000 -0.031 0.000 1.396 199 I HN 0.018 nan 8.210 nan 0.000 0.476 200 P HA -0.001 nan 4.420 nan 0.000 0.269 200 P C -0.316 176.946 177.300 -0.063 0.000 1.215 200 P CA -0.280 62.723 63.100 -0.161 0.000 0.780 200 P CB 0.708 32.326 31.700 -0.137 0.000 0.898 201 E N 2.765 122.946 120.200 -0.031 0.000 2.493 201 E HA 0.062 4.413 4.350 0.000 0.000 0.255 201 E C -1.778 174.826 176.600 0.007 0.000 0.999 201 E CA -1.368 55.024 56.400 -0.013 0.000 0.934 201 E CB -0.262 29.433 29.700 -0.008 0.000 0.940 201 E HN 0.283 nan 8.360 nan 0.000 0.473 202 P HA 0.036 nan 4.420 nan 0.000 0.271 202 P C -1.042 176.277 177.300 0.032 0.000 1.216 202 P CA 0.093 63.215 63.100 0.038 0.000 0.776 202 P CB 0.622 32.349 31.700 0.046 0.000 0.881 203 E N 2.518 122.739 120.200 0.035 0.000 2.313 203 E HA 0.242 4.592 4.350 0.000 0.000 0.276 203 E C -0.104 176.514 176.600 0.030 0.000 1.031 203 E CA -0.508 55.909 56.400 0.029 0.000 0.857 203 E CB 0.650 30.367 29.700 0.027 0.000 1.040 203 E HN 0.181 nan 8.360 nan 0.000 0.408 204 R N 1.134 121.649 120.500 0.026 0.000 2.494 204 R HA 0.341 4.682 4.340 0.000 0.000 0.305 204 R C -0.674 175.641 176.300 0.025 0.000 0.959 204 R CA -0.880 55.236 56.100 0.027 0.000 0.864 204 R CB 1.626 31.940 30.300 0.024 0.000 1.159 204 R HN 0.527 nan 8.270 nan 0.000 0.446 205 A N 4.303 127.140 122.820 0.028 0.000 3.051 205 A HA 0.124 4.445 4.320 0.000 0.000 0.257 205 A C 1.355 178.959 177.584 0.033 0.000 1.785 205 A CA -0.098 51.956 52.037 0.028 0.000 1.420 205 A CB -0.930 18.085 19.000 0.026 0.000 1.063 205 A HN 0.822 nan 8.150 nan 0.000 0.630 206 I N -0.522 120.066 120.570 0.030 0.000 2.493 206 I HA -0.126 4.044 4.170 0.000 0.000 0.254 206 I C 0.702 176.839 176.117 0.034 0.000 1.160 206 I CA 0.887 62.207 61.300 0.033 0.000 1.445 206 I CB 0.126 38.139 38.000 0.021 0.000 1.086 206 I HN 0.379 nan 8.210 nan 0.000 0.433 207 D N 1.580 121.996 120.400 0.028 0.000 2.352 207 D HA 0.098 4.739 4.640 0.000 0.000 0.236 207 D C 0.277 176.595 176.300 0.029 0.000 1.148 207 D CA 0.449 54.464 54.000 0.026 0.000 0.844 207 D CB 0.168 40.980 40.800 0.019 0.000 0.933 207 D HN 0.331 nan 8.370 nan 0.000 0.507 208 K N 0.970 121.393 120.400 0.038 0.000 2.306 208 K HA 0.402 4.722 4.320 0.000 0.000 0.236 208 K C -2.505 174.127 176.600 0.055 0.000 1.013 208 K CA -1.842 54.467 56.287 0.037 0.000 0.857 208 K CB 1.798 34.315 32.500 0.028 0.000 1.214 208 K HN -0.142 nan 8.250 nan 0.000 0.449 209 P HA -0.062 nan 4.420 nan 0.000 0.268 209 P C -0.483 176.873 177.300 0.093 0.000 1.204 209 P CA -0.102 63.040 63.100 0.071 0.000 0.768 209 P CB 0.250 31.975 31.700 0.042 0.000 0.842 210 F N 4.676 124.624 119.950 -0.005 0.000 2.623 210 F HA 0.198 4.725 4.527 0.000 0.000 0.383 210 F C -0.305 175.493 175.800 -0.004 0.000 1.077 210 F CA 0.244 58.240 58.000 -0.006 0.000 1.268 210 F CB -0.067 38.927 39.000 -0.010 0.000 1.053 210 F HN 0.258 nan 8.300 nan 0.000 0.571 211 L N 8.154 128.816 121.223 -0.935 0.000 2.526 211 L HA 0.590 4.931 4.340 0.000 0.000 0.263 211 L C -2.192 174.213 176.870 -0.774 0.000 0.943 211 L CA -0.833 53.508 54.840 -0.830 0.000 0.859 211 L CB 1.758 43.619 42.059 -0.330 0.000 1.313 211 L HN 0.796 nan 8.230 nan 0.000 0.406 212 L N 7.092 127.931 121.223 -0.640 0.000 2.491 212 L HA 0.676 5.016 4.340 0.000 0.000 0.267 212 L C -2.639 174.152 176.870 -0.132 0.000 0.971 212 L CA -1.164 53.512 54.840 -0.274 0.000 0.857 212 L CB 2.602 44.593 42.059 -0.113 0.000 1.226 212 L HN 0.362 nan 8.230 nan 0.000 0.408 213 P HA 0.218 nan 4.420 nan 0.000 0.282 213 P C -0.485 176.818 177.300 0.004 0.000 1.262 213 P CA 0.022 63.110 63.100 -0.020 0.000 0.773 213 P CB 1.074 32.782 31.700 0.014 0.000 0.879 214 I N 3.533 124.104 120.570 0.001 0.000 2.471 214 I HA 0.053 4.223 4.170 0.000 0.000 0.286 214 I C 1.497 177.626 176.117 0.021 0.000 1.079 214 I CA 0.220 61.525 61.300 0.008 0.000 1.398 214 I CB 0.521 38.517 38.000 -0.006 0.000 1.403 214 I HN 0.396 nan 8.210 nan 0.000 0.530 215 E N 3.588 123.803 120.200 0.025 0.000 2.101 215 E HA 0.106 4.456 4.350 0.000 0.000 0.194 215 E C -0.335 176.279 176.600 0.025 0.000 0.950 215 E CA -0.070 56.347 56.400 0.028 0.000 0.917 215 E CB 0.352 30.065 29.700 0.022 0.000 0.963 215 E HN 0.561 nan 8.360 nan 0.000 0.476 216 D N 0.781 121.200 120.400 0.032 0.000 2.181 216 D HA 0.345 4.985 4.640 0.000 0.000 0.248 216 D C -0.935 175.399 176.300 0.057 0.000 1.020 216 D CA -0.309 53.733 54.000 0.069 0.000 0.891 216 D CB 2.608 43.480 40.800 0.119 0.000 1.187 216 D HN -0.165 nan 8.370 nan 0.000 0.443 217 V N 3.234 123.188 119.914 0.068 0.000 2.439 217 V HA 0.283 4.404 4.120 0.000 0.000 0.277 217 V C -0.815 175.310 176.094 0.052 0.000 1.008 217 V CA -0.843 61.445 62.300 -0.020 0.000 0.846 217 V CB 0.153 31.960 31.823 -0.026 0.000 1.031 217 V HN 0.374 nan 8.190 nan 0.000 0.441 218 F N 1.789 121.741 119.950 0.002 0.000 2.480 218 F HA 0.852 5.379 4.527 0.000 0.000 0.329 218 F C 0.170 175.973 175.800 0.006 0.000 1.091 218 F CA -1.056 56.946 58.000 0.004 0.000 0.972 218 F CB 1.792 40.795 39.000 0.005 0.000 1.150 218 F HN 0.262 nan 8.300 nan 0.000 0.467 219 S N 3.271 119.087 115.700 0.193 0.000 2.525 219 S HA 0.608 5.078 4.470 0.000 0.000 0.278 219 S C -0.648 174.061 174.600 0.181 0.000 1.234 219 S CA -0.664 57.599 58.200 0.105 0.000 1.058 219 S CB 0.202 63.441 63.200 0.066 0.000 0.983 219 S HN 0.531 nan 8.310 nan 0.000 0.495 220 I N 4.255 124.900 120.570 0.125 0.000 2.355 220 I HA 0.225 4.395 4.170 0.000 0.000 0.288 220 I C 0.687 176.846 176.117 0.070 0.000 0.999 220 I CA -0.349 61.031 61.300 0.134 0.000 1.163 220 I CB 1.025 39.112 38.000 0.144 0.000 1.316 220 I HN 0.655 nan 8.210 nan 0.000 0.454 221 S N 4.853 120.590 115.700 0.061 0.000 2.596 221 S HA 0.218 4.688 4.470 0.000 0.000 0.298 221 S C 1.290 175.908 174.600 0.031 0.000 1.255 221 S CA 1.009 59.233 58.200 0.039 0.000 1.083 221 S CB -0.156 63.064 63.200 0.033 0.000 0.837 221 S HN 1.147 nan 8.310 nan 0.000 0.499 222 G N 4.742 113.555 108.800 0.021 0.000 2.136 222 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 222 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 222 G C 0.650 175.558 174.900 0.013 0.000 0.989 222 G CA 0.581 45.690 45.100 0.015 0.000 0.682 222 G HN 0.713 nan 8.290 nan 0.000 0.522 223 R N -1.201 119.308 120.500 0.014 0.000 2.561 223 R HA 0.480 4.820 4.340 0.000 0.000 0.213 223 R C 1.343 177.639 176.300 -0.006 0.000 0.885 223 R CA 0.908 57.013 56.100 0.007 0.000 1.002 223 R CB 0.932 31.242 30.300 0.017 0.000 1.432 223 R HN 1.458 nan 8.270 nan 0.000 0.651 224 G N 0.314 109.110 108.800 -0.007 0.000 2.342 224 G HA2 -0.177 3.783 3.960 0.000 0.000 0.220 224 G HA3 -0.177 3.783 3.960 0.000 0.000 0.220 224 G C -0.857 174.020 174.900 -0.038 0.000 1.243 224 G CA -0.664 44.423 45.100 -0.021 0.000 1.083 224 G HN 0.037 nan 8.290 nan 0.000 0.500 225 T N -0.022 114.495 114.554 -0.062 0.000 2.902 225 T HA 0.642 4.992 4.350 0.000 0.000 0.283 225 T C -0.257 174.334 174.700 -0.181 0.000 1.009 225 T CA -0.318 61.717 62.100 -0.108 0.000 1.051 225 T CB 1.920 70.736 68.868 -0.086 0.000 0.999 225 T HN 1.045 nan 8.240 nan 0.000 0.474 226 V N 3.241 122.944 119.914 -0.352 0.000 2.531 226 V HA 0.554 4.674 4.120 0.000 0.000 0.301 226 V C -0.099 175.679 176.094 -0.526 0.000 1.034 226 V CA -0.877 61.139 62.300 -0.474 0.000 0.865 226 V CB 1.665 33.051 31.823 -0.727 0.000 0.995 226 V HN 0.827 nan 8.190 nan 0.000 0.424 227 V N 2.099 121.848 119.914 -0.274 0.000 2.547 227 V HA 0.973 5.093 4.120 0.000 0.000 0.299 227 V C 0.082 176.119 176.094 -0.094 0.000 1.040 227 V CA -0.238 61.963 62.300 -0.166 0.000 0.913 227 V CB 1.617 33.395 31.823 -0.075 0.000 0.992 227 V HN 0.950 nan 8.190 nan 0.000 0.449 228 T N 0.456 114.995 114.554 -0.025 0.000 2.926 228 T HA 1.014 5.364 4.350 0.000 0.000 0.289 228 T C 0.130 174.860 174.700 0.050 0.000 1.054 228 T CA -0.189 61.938 62.100 0.045 0.000 1.015 228 T CB 1.572 70.509 68.868 0.115 0.000 1.167 228 T HN 2.323 nan 8.240 nan 0.000 0.526 229 G N 0.122 108.966 108.800 0.073 0.000 2.341 229 G HA2 0.377 4.337 3.960 0.000 0.000 0.293 229 G HA3 0.377 4.337 3.960 0.000 0.000 0.293 229 G C -1.748 173.208 174.900 0.093 0.000 1.298 229 G CA -1.169 43.976 45.100 0.074 0.000 0.868 229 G HN 0.810 nan 8.290 nan 0.000 0.540 230 R N -0.203 120.350 120.500 0.089 0.000 2.346 230 R HA 0.581 4.921 4.340 0.000 0.000 0.311 230 R C -0.129 176.213 176.300 0.070 0.000 0.983 230 R CA -0.583 55.571 56.100 0.090 0.000 0.880 230 R CB 1.441 31.798 30.300 0.095 0.000 1.100 230 R HN 0.376 nan 8.270 nan 0.000 0.453 231 V N 5.028 124.991 119.914 0.081 0.000 2.421 231 V HA -0.053 4.067 4.120 0.000 0.000 0.271 231 V C 1.577 177.701 176.094 0.049 0.000 1.031 231 V CA 0.475 62.835 62.300 0.100 0.000 1.032 231 V CB 0.817 32.747 31.823 0.178 0.000 1.009 231 V HN 0.945 nan 8.190 nan 0.000 0.477 232 E N 5.204 125.402 120.200 -0.003 0.000 2.077 232 E HA -0.115 4.235 4.350 0.000 0.000 0.193 232 E C 0.851 177.457 176.600 0.010 0.000 0.989 232 E CA 1.024 57.423 56.400 -0.003 0.000 0.800 232 E CB 0.349 30.030 29.700 -0.032 0.000 0.746 232 E HN 0.834 nan 8.360 nan 0.000 0.452 233 R N -2.551 117.952 120.500 0.005 0.000 2.690 233 R HA 0.546 4.886 4.340 0.000 0.000 0.269 233 R C -0.014 176.351 176.300 0.108 0.000 1.037 233 R CA -0.619 55.505 56.100 0.039 0.000 0.877 233 R CB 0.855 31.164 30.300 0.015 0.000 1.255 233 R HN 0.137 nan 8.270 nan 0.000 0.467 234 G N 0.755 109.626 108.800 0.119 0.000 2.584 234 G HA2 -0.108 3.852 3.960 0.000 0.000 0.229 234 G HA3 -0.108 3.852 3.960 0.000 0.000 0.229 234 G C -0.844 174.170 174.900 0.189 0.000 1.320 234 G CA -0.162 45.041 45.100 0.172 0.000 0.891 234 G HN 0.709 nan 8.290 nan 0.000 0.573 235 I N -0.430 120.231 120.570 0.151 0.000 2.692 235 I HA 0.514 4.684 4.170 0.000 0.000 0.293 235 I C -0.904 175.020 176.117 -0.322 0.000 1.200 235 I CA -0.768 60.510 61.300 -0.037 0.000 1.036 235 I CB 2.033 40.004 38.000 -0.048 0.000 1.258 235 I HN 0.644 nan 8.210 nan 0.000 0.421 236 I N 6.584 126.768 120.570 -0.642 0.000 2.362 236 I HA 0.423 4.593 4.170 0.000 0.000 0.289 236 I C -0.809 175.056 176.117 -0.420 0.000 0.994 236 I CA -0.134 60.624 61.300 -0.904 0.000 1.158 236 I CB 0.793 37.822 38.000 -1.617 0.000 1.315 236 I HN 0.428 nan 8.210 nan 0.000 0.451 237 K N 5.817 126.046 120.400 -0.285 0.000 2.203 237 K HA 0.570 4.890 4.320 0.000 0.000 0.251 237 K C -0.945 175.571 176.600 -0.140 0.000 0.944 237 K CA -1.090 55.094 56.287 -0.172 0.000 0.829 237 K CB 2.156 34.584 32.500 -0.120 0.000 1.125 237 K HN 0.343 nan 8.250 nan 0.000 0.430 238 V N 2.011 121.863 119.914 -0.103 0.000 2.617 238 V HA 0.035 4.155 4.120 0.000 0.000 0.304 238 V C 1.393 177.448 176.094 -0.066 0.000 1.040 238 V CA 1.876 64.129 62.300 -0.078 0.000 1.149 238 V CB 0.182 31.970 31.823 -0.059 0.000 0.914 238 V HN 1.196 nan 8.190 nan 0.000 0.487 239 G N 3.609 112.375 108.800 -0.058 0.000 2.279 239 G HA2 -0.187 3.773 3.960 0.000 0.000 0.223 239 G HA3 -0.187 3.773 3.960 0.000 0.000 0.223 239 G C 0.114 174.987 174.900 -0.045 0.000 1.015 239 G CA 0.074 45.147 45.100 -0.045 0.000 0.621 239 G HN 0.648 nan 8.290 nan 0.000 0.506 240 E N 1.752 121.915 120.200 -0.061 0.000 2.383 240 E HA 0.437 4.787 4.350 0.000 0.000 0.264 240 E C 0.618 177.194 176.600 -0.039 0.000 1.050 240 E CA 0.161 56.528 56.400 -0.055 0.000 0.896 240 E CB 0.519 30.169 29.700 -0.083 0.000 0.982 240 E HN 0.716 nan 8.360 nan 0.000 0.424 241 E N 0.701 120.891 120.200 -0.017 0.000 2.283 241 E HA 0.474 4.824 4.350 0.000 0.000 0.267 241 E C -0.462 176.153 176.600 0.025 0.000 1.045 241 E CA -0.878 55.521 56.400 -0.001 0.000 0.884 241 E CB 1.390 31.090 29.700 -0.000 0.000 1.106 241 E HN 0.234 nan 8.360 nan 0.000 0.408 242 V N -1.895 118.042 119.914 0.038 0.000 3.206 242 V HA 0.576 4.696 4.120 0.000 0.000 0.305 242 V C -1.010 175.111 176.094 0.044 0.000 1.257 242 V CA -1.094 61.252 62.300 0.078 0.000 1.057 242 V CB 1.793 33.700 31.823 0.140 0.000 1.075 242 V HN 0.854 nan 8.190 nan 0.000 0.443 243 E N 0.671 120.895 120.200 0.040 0.000 2.244 243 E HA 0.680 5.030 4.350 0.000 0.000 0.266 243 E C -1.722 174.876 176.600 -0.004 0.000 0.914 243 E CA -0.877 55.527 56.400 0.007 0.000 0.794 243 E CB 2.665 32.360 29.700 -0.008 0.000 1.210 243 E HN 0.624 nan 8.360 nan 0.000 0.414 244 I N 2.116 122.675 120.570 -0.019 0.000 2.359 244 I HA 0.172 4.342 4.170 0.000 0.000 0.284 244 I C -0.770 175.320 176.117 -0.045 0.000 1.018 244 I CA -0.425 60.857 61.300 -0.030 0.000 1.173 244 I CB 1.268 39.251 38.000 -0.029 0.000 1.326 244 I HN 0.149 nan 8.210 nan 0.000 0.462 245 V N 5.171 125.051 119.914 -0.056 0.000 2.513 245 V HA 0.977 5.097 4.120 0.000 0.000 0.299 245 V C 0.447 176.497 176.094 -0.074 0.000 1.035 245 V CA -0.538 61.721 62.300 -0.070 0.000 0.889 245 V CB 1.201 32.977 31.823 -0.078 0.000 0.988 245 V HN 0.992 nan 8.190 nan 0.000 0.440 246 G N 3.022 111.773 108.800 -0.081 0.000 2.640 246 G HA2 0.128 4.088 3.960 0.000 0.000 0.686 246 G HA3 0.128 4.088 3.960 0.000 0.000 0.686 246 G C -0.197 174.651 174.900 -0.086 0.000 1.229 246 G CA -0.292 44.763 45.100 -0.074 0.000 0.796 246 G HN 1.151 nan 8.290 nan 0.000 0.654 247 I N -1.553 118.966 120.570 -0.086 0.000 4.701 247 I HA -0.350 3.820 4.170 0.000 0.000 0.046 247 I C 1.619 177.621 176.117 -0.192 0.000 0.626 247 I CA 2.385 63.535 61.300 -0.249 0.000 0.723 247 I CB -1.273 36.513 38.000 -0.357 0.000 0.675 247 I HN 0.737 nan 8.210 nan 0.000 0.157 248 K N 1.251 121.565 120.400 -0.143 0.000 2.399 248 K HA 0.408 4.728 4.320 0.000 0.000 0.247 248 K C 0.053 176.606 176.600 -0.079 0.000 1.036 248 K CA -0.601 55.624 56.287 -0.103 0.000 0.977 248 K CB 0.508 32.955 32.500 -0.089 0.000 1.272 248 K HN 0.189 nan 8.250 nan 0.000 0.501 249 E N 0.907 121.069 120.200 -0.063 0.000 2.360 249 E HA 0.010 4.360 4.350 0.000 0.000 0.269 249 E C -0.860 175.708 176.600 -0.054 0.000 1.022 249 E CA -0.239 56.128 56.400 -0.055 0.000 0.887 249 E CB 0.705 30.378 29.700 -0.045 0.000 0.990 249 E HN 0.310 nan 8.360 nan 0.000 0.426 250 T N 4.536 119.056 114.554 -0.056 0.000 2.866 250 T HA -0.044 4.306 4.350 0.000 0.000 0.293 250 T C -0.157 174.519 174.700 -0.040 0.000 1.005 250 T CA 0.508 62.577 62.100 -0.052 0.000 1.162 250 T CB 0.356 69.191 68.868 -0.055 0.000 0.968 250 T HN 0.435 nan 8.240 nan 0.000 0.530 251 Q N 1.825 121.604 119.800 -0.036 0.000 2.378 251 Q HA 0.631 4.971 4.340 0.000 0.000 0.276 251 Q C -0.429 175.558 176.000 -0.021 0.000 1.083 251 Q CA -1.032 54.754 55.803 -0.028 0.000 0.856 251 Q CB 2.346 31.067 28.738 -0.028 0.000 1.383 251 Q HN 0.451 nan 8.270 nan 0.000 0.458 252 K N 0.097 120.487 120.400 -0.016 0.000 2.375 252 K HA 0.668 4.988 4.320 0.000 0.000 0.249 252 K C -1.339 175.256 176.600 -0.009 0.000 0.942 252 K CA -0.262 56.019 56.287 -0.010 0.000 0.806 252 K CB 2.120 34.615 32.500 -0.009 0.000 1.227 252 K HN 0.542 nan 8.250 nan 0.000 0.430 253 S N 0.473 116.171 115.700 -0.003 0.000 2.727 253 S HA 0.561 5.031 4.470 0.000 0.000 0.278 253 S C -1.687 172.911 174.600 -0.004 0.000 1.186 253 S CA -0.564 57.632 58.200 -0.006 0.000 0.836 253 S CB 1.840 65.035 63.200 -0.009 0.000 1.186 253 S HN 0.516 nan 8.310 nan 0.000 0.499 254 T N 1.228 115.776 114.554 -0.011 0.000 2.861 254 T HA 0.410 4.760 4.350 0.000 0.000 0.287 254 T C -0.625 174.060 174.700 -0.025 0.000 1.003 254 T CA -0.345 61.745 62.100 -0.017 0.000 0.977 254 T CB 1.040 69.896 68.868 -0.019 0.000 0.996 254 T HN 0.783 nan 8.240 nan 0.000 0.448 255 C N 3.451 122.730 119.300 -0.036 0.000 2.540 255 C HA 0.325 4.785 4.460 0.000 0.000 0.377 255 C C 1.717 176.677 174.990 -0.049 0.000 1.274 255 C CA 0.083 59.070 59.018 -0.051 0.000 1.718 255 C CB -1.459 26.228 27.740 -0.088 0.000 2.391 255 C HN 0.997 nan 8.230 nan 0.000 0.565 256 T N 3.966 118.494 114.554 -0.042 0.000 3.060 256 T HA 0.376 4.726 4.350 0.000 0.000 0.249 256 T C 0.646 175.324 174.700 -0.036 0.000 1.079 256 T CA 0.844 62.923 62.100 -0.036 0.000 1.013 256 T CB 0.090 68.941 68.868 -0.029 0.000 0.975 256 T HN 1.102 nan 8.240 nan 0.000 0.518 257 G N 0.011 108.785 108.800 -0.043 0.000 2.387 257 G HA2 0.480 4.441 3.960 0.000 0.000 0.294 257 G HA3 0.480 4.441 3.960 0.000 0.000 0.294 257 G C -2.202 172.673 174.900 -0.041 0.000 1.509 257 G CA -0.591 44.487 45.100 -0.038 0.000 0.806 257 G HN 0.053 nan 8.290 nan 0.000 0.546 258 V N 0.719 120.613 119.914 -0.033 0.000 2.760 258 V HA 0.750 4.870 4.120 0.000 0.000 0.309 258 V C -0.256 175.837 176.094 -0.001 0.000 1.077 258 V CA -0.691 61.593 62.300 -0.026 0.000 0.910 258 V CB 1.656 33.449 31.823 -0.051 0.000 1.008 258 V HN 1.138 nan 8.190 nan 0.000 0.424 259 E N 4.514 124.730 120.200 0.027 0.000 2.410 259 E HA 0.893 5.243 4.350 0.000 0.000 0.269 259 E C -1.024 175.628 176.600 0.086 0.000 0.937 259 E CA -1.046 55.387 56.400 0.054 0.000 0.793 259 E CB 3.155 32.904 29.700 0.081 0.000 1.314 259 E HN 0.527 nan 8.360 nan 0.000 0.447 260 M N 0.764 120.425 119.600 0.101 0.000 2.683 260 M HA 0.383 4.863 4.480 0.000 0.000 0.274 260 M C -1.606 174.813 176.300 0.197 0.000 1.272 260 M CA -1.073 54.322 55.300 0.159 0.000 0.833 260 M CB 2.245 34.916 32.600 0.118 0.000 1.708 260 M HN 0.688 nan 8.290 nan 0.000 0.463 261 F N 3.817 123.841 119.950 0.124 0.000 2.546 261 F HA 0.183 4.710 4.527 0.000 0.000 0.388 261 F C 0.426 176.278 175.800 0.086 0.000 1.051 261 F CA 0.822 58.890 58.000 0.113 0.000 1.130 261 F CB -0.048 39.041 39.000 0.148 0.000 1.044 261 F HN 0.583 nan 8.300 nan 0.000 0.553 262 R N 2.981 123.200 120.500 -0.467 0.000 3.418 262 R HA -0.209 4.132 4.340 0.000 0.000 0.274 262 R C -0.813 175.368 176.300 -0.199 0.000 1.108 262 R CA 1.009 56.831 56.100 -0.463 0.000 0.741 262 R CB -2.122 27.715 30.300 -0.771 0.000 1.223 262 R HN 0.935 nan 8.270 nan 0.000 0.434 263 K N -1.909 118.433 120.400 -0.096 0.000 2.774 263 K HA 0.384 4.704 4.320 0.000 0.000 0.283 263 K C -1.530 175.061 176.600 -0.016 0.000 1.050 263 K CA -1.090 55.166 56.287 -0.051 0.000 0.872 263 K CB 0.765 33.234 32.500 -0.052 0.000 1.434 263 K HN -0.086 nan 8.250 nan 0.000 0.372 264 L N 2.231 123.444 121.223 -0.016 0.000 2.325 264 L HA 0.633 4.973 4.340 0.000 0.000 0.278 264 L C -0.497 176.364 176.870 -0.016 0.000 1.023 264 L CA -0.400 54.435 54.840 -0.008 0.000 0.811 264 L CB 1.457 43.511 42.059 -0.008 0.000 1.249 264 L HN 0.646 nan 8.230 nan 0.000 0.431 265 L N 0.837 122.050 121.223 -0.018 0.000 2.230 265 L HA 0.575 4.915 4.340 0.000 0.000 0.255 265 L C 0.059 176.908 176.870 -0.036 0.000 1.039 265 L CA -0.676 54.147 54.840 -0.028 0.000 0.846 265 L CB 1.736 43.776 42.059 -0.033 0.000 1.419 265 L HN 0.511 nan 8.230 nan 0.000 0.435 266 D N -0.601 119.773 120.400 -0.044 0.000 2.441 266 D HA 0.174 4.814 4.640 0.000 0.000 0.210 266 D C -0.286 175.971 176.300 -0.071 0.000 1.102 266 D CA 0.459 54.428 54.000 -0.051 0.000 0.840 266 D CB 1.363 42.137 40.800 -0.044 0.000 0.990 266 D HN 0.499 nan 8.370 nan 0.000 0.505 267 E N -0.466 119.689 120.200 -0.076 0.000 2.413 267 E HA 0.591 4.941 4.350 0.000 0.000 0.277 267 E C -0.668 175.870 176.600 -0.102 0.000 0.958 267 E CA -0.934 55.405 56.400 -0.103 0.000 0.779 267 E CB 2.547 32.193 29.700 -0.089 0.000 1.278 267 E HN -0.045 nan 8.360 nan 0.000 0.456 268 G N 1.513 110.232 108.800 -0.135 0.000 2.574 268 G HA2 0.511 4.471 3.960 0.000 0.000 0.306 268 G HA3 0.511 4.471 3.960 0.000 0.000 0.306 268 G C -0.676 174.180 174.900 -0.072 0.000 1.334 268 G CA -0.515 44.527 45.100 -0.097 0.000 0.954 268 G HN 0.198 nan 8.290 nan 0.000 0.500 269 R N 1.496 121.960 120.500 -0.060 0.000 2.598 269 R HA 0.657 4.997 4.340 0.000 0.000 0.279 269 R C 0.409 176.706 176.300 -0.004 0.000 0.984 269 R CA -0.703 55.379 56.100 -0.030 0.000 0.999 269 R CB 1.868 32.138 30.300 -0.051 0.000 1.114 269 R HN 0.610 nan 8.270 nan 0.000 0.493 270 A N 1.048 123.889 122.820 0.035 0.000 2.566 270 A HA 0.330 4.650 4.320 0.000 0.000 0.245 270 A C 1.293 178.883 177.584 0.009 0.000 1.056 270 A CA 1.133 53.196 52.037 0.043 0.000 0.757 270 A CB -0.707 18.322 19.000 0.047 0.000 0.979 270 A HN 0.976 nan 8.150 nan 0.000 0.508 271 G N 1.820 110.630 108.800 0.016 0.000 2.213 271 G HA2 -0.186 3.774 3.960 0.000 0.000 0.236 271 G HA3 -0.186 3.774 3.960 0.000 0.000 0.236 271 G C 0.004 174.893 174.900 -0.018 0.000 0.991 271 G CA 0.369 45.481 45.100 0.020 0.000 0.629 271 G HN 0.855 nan 8.290 nan 0.000 0.517 272 E N 0.647 120.769 120.200 -0.130 0.000 2.249 272 E HA 0.475 4.825 4.350 0.000 0.000 0.280 272 E C -0.526 176.038 176.600 -0.059 0.000 1.016 272 E CA -0.642 55.547 56.400 -0.352 0.000 0.830 272 E CB 0.602 30.003 29.700 -0.499 0.000 1.081 272 E HN 0.365 nan 8.360 nan 0.000 0.395 273 N N 1.598 120.355 118.700 0.094 0.000 2.419 273 N HA 0.260 5.000 4.740 0.000 0.000 0.264 273 N C -0.691 174.917 175.510 0.163 0.000 1.031 273 N CA -0.341 52.817 53.050 0.180 0.000 0.951 273 N CB 1.227 39.874 38.487 0.267 0.000 1.101 273 N HN 0.267 nan 8.380 nan 0.000 0.488 274 V N -1.109 118.879 119.914 0.124 0.000 3.103 274 V HA 0.975 5.095 4.120 0.000 0.000 0.311 274 V C -0.024 176.136 176.094 0.110 0.000 1.322 274 V CA -1.052 61.314 62.300 0.111 0.000 1.063 274 V CB 1.513 33.373 31.823 0.062 0.000 1.090 274 V HN 0.516 nan 8.190 nan 0.000 0.462 275 G N -0.401 108.454 108.800 0.092 0.000 2.590 275 G HA2 0.650 4.610 3.960 0.000 0.000 0.310 275 G HA3 0.650 4.610 3.960 0.000 0.000 0.310 275 G C -1.543 173.361 174.900 0.007 0.000 1.347 275 G CA -0.648 44.486 45.100 0.057 0.000 0.963 275 G HN 1.083 nan 8.290 nan 0.000 0.494 276 V N 3.206 123.099 119.914 -0.034 0.000 2.407 276 V HA 0.360 4.480 4.120 0.000 0.000 0.291 276 V C -0.258 175.791 176.094 -0.075 0.000 1.018 276 V CA -0.835 61.444 62.300 -0.036 0.000 0.842 276 V CB 1.391 33.219 31.823 0.009 0.000 0.996 276 V HN 0.730 nan 8.190 nan 0.000 0.426 277 L N 6.820 128.003 121.223 -0.068 0.000 2.331 277 L HA 0.539 4.879 4.340 0.000 0.000 0.278 277 L C -0.581 176.255 176.870 -0.056 0.000 1.106 277 L CA 0.568 55.364 54.840 -0.074 0.000 0.824 277 L CB 0.585 42.614 42.059 -0.051 0.000 1.142 277 L HN 0.529 nan 8.230 nan 0.000 0.443 278 L N 5.120 126.308 121.223 -0.058 0.000 2.362 278 L HA 0.622 4.962 4.340 0.000 0.000 0.271 278 L C -0.312 176.537 176.870 -0.036 0.000 1.002 278 L CA -0.983 53.833 54.840 -0.041 0.000 0.818 278 L CB 1.892 43.928 42.059 -0.038 0.000 1.298 278 L HN 0.664 nan 8.230 nan 0.000 0.420 279 R N 0.909 121.393 120.500 -0.027 0.000 2.428 279 R HA 0.662 5.002 4.340 0.000 0.000 0.294 279 R C 0.572 176.860 176.300 -0.020 0.000 1.000 279 R CA 0.253 56.340 56.100 -0.023 0.000 0.960 279 R CB 1.387 31.675 30.300 -0.020 0.000 1.076 279 R HN 0.774 nan 8.270 nan 0.000 0.475 280 G N 2.468 111.257 108.800 -0.018 0.000 2.198 280 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 280 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 280 G C -0.203 174.686 174.900 -0.018 0.000 1.025 280 G CA 0.415 45.505 45.100 -0.016 0.000 0.769 280 G HN 0.570 nan 8.290 nan 0.000 0.507 281 I N -0.048 120.509 120.570 -0.022 0.000 2.478 281 I HA 0.292 4.462 4.170 0.000 0.000 0.287 281 I C 0.202 176.304 176.117 -0.025 0.000 1.042 281 I CA -0.907 60.379 61.300 -0.024 0.000 1.067 281 I CB 1.770 39.753 38.000 -0.028 0.000 1.233 281 I HN -0.035 nan 8.210 nan 0.000 0.431 282 K N 4.761 125.148 120.400 -0.021 0.000 2.218 282 K HA 0.287 4.607 4.320 0.000 0.000 0.276 282 K C 1.120 177.708 176.600 -0.020 0.000 1.022 282 K CA -0.714 55.562 56.287 -0.018 0.000 0.946 282 K CB 1.168 33.660 32.500 -0.013 0.000 1.000 282 K HN 0.419 nan 8.250 nan 0.000 0.468 283 R N 2.500 122.990 120.500 -0.015 0.000 2.140 283 R HA -0.196 4.145 4.340 0.000 0.000 0.250 283 R C 0.844 177.137 176.300 -0.012 0.000 1.150 283 R CA 1.858 57.950 56.100 -0.013 0.000 0.966 283 R CB -0.105 30.198 30.300 0.005 0.000 0.869 283 R HN 0.766 nan 8.270 nan 0.000 0.445 284 E N 0.026 120.220 120.200 -0.010 0.000 2.320 284 E HA -0.021 4.329 4.350 0.000 0.000 0.189 284 E C 0.195 176.783 176.600 -0.021 0.000 1.100 284 E CA 0.234 56.627 56.400 -0.013 0.000 1.009 284 E CB 0.125 29.820 29.700 -0.009 0.000 1.145 284 E HN 0.468 nan 8.360 nan 0.000 0.454 285 E N 0.260 120.445 120.200 -0.025 0.000 2.514 285 E HA 0.303 4.653 4.350 0.000 0.000 0.215 285 E C 0.212 176.790 176.600 -0.036 0.000 0.946 285 E CA -0.026 56.356 56.400 -0.030 0.000 1.038 285 E CB 0.934 30.617 29.700 -0.028 0.000 1.069 285 E HN 0.203 nan 8.360 nan 0.000 0.503 286 I N 2.358 122.907 120.570 -0.035 0.000 2.465 286 I HA 0.238 4.408 4.170 0.000 0.000 0.291 286 I C -0.360 175.737 176.117 -0.034 0.000 1.014 286 I CA -0.665 60.612 61.300 -0.038 0.000 1.093 286 I CB 1.758 39.735 38.000 -0.039 0.000 1.267 286 I HN -0.019 nan 8.210 nan 0.000 0.431 287 E N 5.512 125.690 120.200 -0.037 0.000 2.416 287 E HA 0.498 4.848 4.350 0.000 0.000 0.273 287 E C -0.753 175.836 176.600 -0.019 0.000 0.935 287 E CA -1.238 55.145 56.400 -0.028 0.000 0.784 287 E CB 1.733 31.410 29.700 -0.039 0.000 1.301 287 E HN 0.417 nan 8.360 nan 0.000 0.454 288 R N -0.128 120.370 120.500 -0.004 0.000 2.537 288 R HA 0.189 4.529 4.340 0.000 0.000 0.281 288 R C 0.770 177.079 176.300 0.016 0.000 0.988 288 R CA 2.029 58.136 56.100 0.011 0.000 1.077 288 R CB -0.162 30.151 30.300 0.022 0.000 0.932 288 R HN 0.910 nan 8.270 nan 0.000 0.409 289 G N 2.149 110.965 108.800 0.026 0.000 2.313 289 G HA2 -0.255 3.705 3.960 0.000 0.000 0.215 289 G HA3 -0.255 3.705 3.960 0.000 0.000 0.215 289 G C -0.014 174.899 174.900 0.022 0.000 1.023 289 G CA -0.094 45.032 45.100 0.044 0.000 0.626 289 G HN 0.601 nan 8.290 nan 0.000 0.503 290 Q N 0.369 120.164 119.800 -0.008 0.000 2.471 290 Q HA 0.541 4.881 4.340 0.000 0.000 0.223 290 Q C 0.443 176.426 176.000 -0.029 0.000 1.045 290 Q CA 0.312 56.098 55.803 -0.029 0.000 0.956 290 Q CB 1.993 30.705 28.738 -0.043 0.000 1.249 290 Q HN 0.985 nan 8.270 nan 0.000 0.549 291 V N -1.240 118.645 119.914 -0.048 0.000 3.001 291 V HA 0.606 4.726 4.120 0.000 0.000 0.314 291 V C -1.155 174.891 176.094 -0.080 0.000 1.099 291 V CA -1.154 61.105 62.300 -0.069 0.000 0.989 291 V CB 1.621 33.390 31.823 -0.089 0.000 1.040 291 V HN 0.496 nan 8.190 nan 0.000 0.434 292 L N 3.063 124.220 121.223 -0.111 0.000 2.295 292 L HA 0.968 5.309 4.340 0.000 0.000 0.285 292 L C 0.260 176.994 176.870 -0.227 0.000 1.035 292 L CA 0.410 55.208 54.840 -0.070 0.000 0.806 292 L CB 1.011 43.100 42.059 0.050 0.000 1.214 292 L HN 1.317 nan 8.230 nan 0.000 0.426 293 A N 3.654 126.420 122.820 -0.091 0.000 2.609 293 A HA 0.496 4.816 4.320 0.000 0.000 0.291 293 A C -1.088 176.546 177.584 0.083 0.000 1.096 293 A CA -0.839 51.126 52.037 -0.121 0.000 0.684 293 A CB 1.029 19.952 19.000 -0.129 0.000 1.282 293 A HN 0.546 nan 8.150 nan 0.000 0.412 294 K N 1.123 121.594 120.400 0.120 0.000 2.447 294 K HA 0.261 4.581 4.320 0.000 0.000 0.281 294 K C -2.381 174.253 176.600 0.058 0.000 1.031 294 K CA -1.112 55.255 56.287 0.134 0.000 1.019 294 K CB 0.089 32.663 32.500 0.124 0.000 0.918 294 K HN 0.301 nan 8.250 nan 0.000 0.476 295 P HA -0.098 nan 4.420 nan 0.000 0.259 295 P C 0.067 177.373 177.300 0.011 0.000 1.163 295 P CA 1.217 64.329 63.100 0.021 0.000 0.760 295 P CB 0.419 32.130 31.700 0.018 0.000 0.762 296 G N 2.605 111.404 108.800 -0.001 0.000 2.179 296 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 296 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 296 G C 0.730 175.629 174.900 -0.002 0.000 1.010 296 G CA 0.707 45.804 45.100 -0.005 0.000 0.736 296 G HN 0.620 nan 8.290 nan 0.000 0.513 297 T N -2.834 111.718 114.554 -0.004 0.000 3.001 297 T HA 0.637 4.987 4.350 0.000 0.000 0.251 297 T C 0.699 175.392 174.700 -0.012 0.000 1.040 297 T CA 0.672 62.770 62.100 -0.003 0.000 0.985 297 T CB 0.805 69.675 68.868 0.003 0.000 1.011 297 T HN 0.974 nan 8.240 nan 0.000 0.509 298 I N 0.594 121.149 120.570 -0.025 0.000 2.752 298 I HA 0.499 4.669 4.170 0.000 0.000 0.295 298 I C -1.785 174.296 176.117 -0.059 0.000 1.219 298 I CA -0.970 60.310 61.300 -0.033 0.000 1.030 298 I CB 2.017 39.988 38.000 -0.048 0.000 1.259 298 I HN -0.174 nan 8.210 nan 0.000 0.423 299 K N 7.097 127.451 120.400 -0.076 0.000 2.281 299 K HA 0.629 4.949 4.320 0.000 0.000 0.242 299 K C -2.719 173.688 176.600 -0.321 0.000 0.971 299 K CA -1.862 54.309 56.287 -0.193 0.000 0.834 299 K CB 1.865 34.227 32.500 -0.231 0.000 1.181 299 K HN 0.306 nan 8.250 nan 0.000 0.435 300 P HA 0.300 nan 4.420 nan 0.000 0.290 300 P C -0.912 176.075 177.300 -0.522 0.000 1.276 300 P CA -0.138 62.769 63.100 -0.322 0.000 0.808 300 P CB 1.024 32.607 31.700 -0.196 0.000 0.966 301 H N 1.172 120.183 119.070 -0.098 0.000 2.851 301 H HA 0.304 4.861 4.556 0.000 0.000 0.372 301 H C 0.466 175.748 175.328 -0.076 0.000 1.158 301 H CA -0.336 55.667 56.048 -0.075 0.000 1.159 301 H CB 2.303 32.023 29.762 -0.069 0.000 1.757 301 H HN 0.267 nan 8.280 nan 0.000 0.546 302 T N 0.836 115.447 114.554 0.096 0.000 2.978 302 T HA 0.092 4.442 4.350 0.000 0.000 0.248 302 T C 0.642 175.340 174.700 -0.004 0.000 1.018 302 T CA 0.296 62.405 62.100 0.015 0.000 1.026 302 T CB 0.979 69.842 68.868 -0.007 0.000 1.032 302 T HN 0.267 nan 8.240 nan 0.000 0.485 303 K N 0.956 121.373 120.400 0.028 0.000 2.316 303 K HA 0.600 4.920 4.320 0.000 0.000 0.251 303 K C -1.698 174.914 176.600 0.020 0.000 0.934 303 K CA -1.002 55.236 56.287 -0.082 0.000 0.802 303 K CB 1.363 33.813 32.500 -0.084 0.000 1.171 303 K HN 0.173 nan 8.250 nan 0.000 0.426 304 F N -0.838 119.030 119.950 -0.138 0.000 2.770 304 F HA 0.420 4.947 4.527 0.000 0.000 0.313 304 F C -1.385 174.378 175.800 -0.061 0.000 1.154 304 F CA -1.077 56.850 58.000 -0.121 0.000 0.923 304 F CB 0.960 39.871 39.000 -0.147 0.000 1.301 304 F HN 0.412 nan 8.300 nan 0.000 0.449 305 E N 1.130 121.454 120.200 0.207 0.000 2.222 305 E HA 0.715 5.065 4.350 0.000 0.000 0.272 305 E C -1.096 175.719 176.600 0.358 0.000 0.982 305 E CA -0.939 55.555 56.400 0.157 0.000 0.842 305 E CB 2.121 31.883 29.700 0.103 0.000 1.144 305 E HN 0.806 nan 8.360 nan 0.000 0.397 306 S N 1.117 117.009 115.700 0.319 0.000 2.565 306 S HA 0.434 4.905 4.470 0.000 0.000 0.269 306 S C -1.084 173.695 174.600 0.299 0.000 1.153 306 S CA -1.127 57.325 58.200 0.420 0.000 0.835 306 S CB 1.614 65.279 63.200 0.775 0.000 1.122 306 S HN 0.355 nan 8.310 nan 0.000 0.462 307 E N 0.759 121.109 120.200 0.251 0.000 2.092 307 E HA 0.640 4.990 4.350 0.000 0.000 0.271 307 E C -1.200 175.498 176.600 0.164 0.000 0.919 307 E CA -0.434 56.069 56.400 0.172 0.000 0.760 307 E CB 1.574 31.344 29.700 0.117 0.000 1.106 307 E HN 0.564 nan 8.360 nan 0.000 0.408 308 V N 3.696 123.719 119.914 0.182 0.000 2.680 308 V HA 0.353 4.473 4.120 0.000 0.000 0.309 308 V C -1.008 175.182 176.094 0.159 0.000 1.052 308 V CA -1.069 61.322 62.300 0.151 0.000 0.908 308 V CB 1.393 33.359 31.823 0.239 0.000 1.001 308 V HN 0.617 nan 8.190 nan 0.000 0.431 309 Y N 4.535 124.839 120.300 0.007 0.000 2.331 309 Y HA 0.617 5.167 4.550 0.000 0.000 0.338 309 Y C -0.389 175.526 175.900 0.026 0.000 0.992 309 Y CA -0.945 57.159 58.100 0.008 0.000 1.121 309 Y CB 1.155 39.600 38.460 -0.024 0.000 1.184 309 Y HN 0.449 nan 8.280 nan 0.000 0.469 310 I N 7.923 128.105 120.570 -0.646 0.000 2.301 310 I HA 0.110 4.280 4.170 0.000 0.000 0.292 310 I C -0.013 175.605 176.117 -0.831 0.000 1.046 310 I CA -0.562 60.448 61.300 -0.482 0.000 1.282 310 I CB 0.500 38.394 38.000 -0.176 0.000 1.409 310 I HN 0.634 nan 8.210 nan 0.000 0.484 311 L N 5.229 126.140 121.223 -0.519 0.000 2.554 311 L HA -0.059 4.281 4.340 0.000 0.000 0.293 311 L C 1.206 177.974 176.870 -0.169 0.000 1.252 311 L CA 0.528 55.208 54.840 -0.268 0.000 0.862 311 L CB -0.024 42.012 42.059 -0.038 0.000 1.113 311 L HN 0.748 nan 8.230 nan 0.000 0.510 312 S N 2.196 117.871 115.700 -0.042 0.000 2.681 312 S HA 0.177 4.647 4.470 0.000 0.000 0.270 312 S C 0.836 175.453 174.600 0.028 0.000 1.209 312 S CA -0.717 57.476 58.200 -0.010 0.000 0.988 312 S CB 1.741 64.959 63.200 0.030 0.000 1.006 312 S HN 0.696 nan 8.310 nan 0.000 0.558 313 K N 0.135 120.552 120.400 0.027 0.000 2.147 313 K HA -0.160 4.161 4.320 0.000 0.000 0.205 313 K C 1.055 177.670 176.600 0.025 0.000 1.049 313 K CA 1.644 57.961 56.287 0.051 0.000 0.936 313 K CB -0.509 31.944 32.500 -0.078 0.000 0.722 313 K HN 0.638 nan 8.250 nan 0.000 0.446 314 D N 1.092 121.493 120.400 0.002 0.000 2.190 314 D HA -0.143 4.497 4.640 0.000 0.000 0.200 314 D C 0.687 176.992 176.300 0.010 0.000 0.992 314 D CA 1.244 55.238 54.000 -0.009 0.000 0.854 314 D CB 0.155 40.949 40.800 -0.009 0.000 0.936 314 D HN 0.405 nan 8.370 nan 0.000 0.462 315 E N -1.580 118.648 120.200 0.047 0.000 2.501 315 E HA 0.342 4.692 4.350 0.000 0.000 0.200 315 E C 0.911 177.570 176.600 0.097 0.000 1.016 315 E CA 0.223 56.667 56.400 0.073 0.000 0.921 315 E CB 0.867 30.628 29.700 0.101 0.000 1.034 315 E HN 0.202 nan 8.360 nan 0.000 0.468 316 G N 0.906 109.766 108.800 0.100 0.000 2.132 316 G HA2 -0.237 3.723 3.960 0.000 0.000 0.234 316 G HA3 -0.237 3.723 3.960 0.000 0.000 0.234 316 G C 0.507 175.457 174.900 0.083 0.000 0.989 316 G CA -0.234 44.933 45.100 0.111 0.000 0.676 316 G HN 0.479 nan 8.290 nan 0.000 0.522 317 G N -0.760 108.086 108.800 0.077 0.000 2.531 317 G HA2 0.622 4.583 3.960 0.000 0.000 0.281 317 G HA3 0.622 4.583 3.960 0.000 0.000 0.281 317 G C 0.458 175.400 174.900 0.070 0.000 1.382 317 G CA -0.657 44.469 45.100 0.044 0.000 1.045 317 G HN 0.535 nan 8.290 nan 0.000 0.533 318 R N -1.418 119.103 120.500 0.035 0.000 2.861 318 R HA 0.129 4.469 4.340 0.000 0.000 0.268 318 R C 0.752 177.143 176.300 0.152 0.000 1.027 318 R CA 0.252 56.362 56.100 0.017 0.000 1.163 318 R CB 0.296 30.604 30.300 0.013 0.000 1.060 318 R HN 0.720 nan 8.270 nan 0.000 0.483 319 H N -1.264 117.797 119.070 -0.016 0.000 2.648 319 H HA 0.066 4.622 4.556 0.000 0.000 0.265 319 H C 0.311 175.617 175.328 -0.038 0.000 0.961 319 H CA 0.187 56.222 56.048 -0.022 0.000 1.185 319 H CB 0.851 30.609 29.762 -0.008 0.000 1.449 319 H HN 0.610 nan 8.280 nan 0.000 0.523 320 T N -0.997 113.595 114.554 0.063 0.000 2.907 320 T HA 0.365 4.715 4.350 0.000 0.000 0.290 320 T C -2.938 171.691 174.700 -0.119 0.000 1.066 320 T CA -2.343 59.748 62.100 -0.015 0.000 1.012 320 T CB 2.861 71.736 68.868 0.012 0.000 1.184 320 T HN -0.172 nan 8.240 nan 0.000 0.522 321 P HA 0.409 nan 4.420 nan 0.000 0.277 321 P C -1.040 175.858 177.300 -0.670 0.000 1.240 321 P CA -0.511 62.293 63.100 -0.494 0.000 0.798 321 P CB 0.451 31.826 31.700 -0.543 0.000 0.979 322 F N 0.124 119.605 119.950 -0.781 0.000 2.575 322 F HA 0.763 5.290 4.527 0.000 0.000 0.330 322 F C -0.861 174.412 175.800 -0.879 0.000 1.056 322 F CA -1.412 56.076 58.000 -0.853 0.000 0.964 322 F CB 0.594 38.919 39.000 -1.125 0.000 1.258 322 F HN 0.092 nan 8.300 nan 0.000 0.484 323 F N -0.235 119.819 119.950 0.173 0.000 2.712 323 F HA 0.571 5.098 4.527 0.000 0.000 0.367 323 F C 0.192 176.147 175.800 0.259 0.000 1.132 323 F CA -1.541 56.540 58.000 0.135 0.000 1.066 323 F CB 0.494 39.530 39.000 0.061 0.000 1.416 323 F HN 0.442 nan 8.300 nan 0.000 0.515 324 K N 0.316 120.948 120.400 0.386 0.000 2.559 324 K HA 0.346 4.666 4.320 0.000 0.000 0.279 324 K C 0.811 177.572 176.600 0.268 0.000 0.967 324 K CA 1.274 57.725 56.287 0.274 0.000 1.000 324 K CB -0.245 32.364 32.500 0.181 0.000 0.890 324 K HN 0.866 nan 8.250 nan 0.000 0.501 325 G N 2.316 111.246 108.800 0.217 0.000 2.153 325 G HA2 -0.332 3.628 3.960 0.000 0.000 0.252 325 G HA3 -0.332 3.628 3.960 0.000 0.000 0.252 325 G C -0.203 174.836 174.900 0.231 0.000 0.994 325 G CA 0.445 45.652 45.100 0.178 0.000 0.698 325 G HN 0.707 nan 8.290 nan 0.000 0.521 326 Y N 0.475 120.842 120.300 0.112 0.000 2.526 326 Y HA 0.443 4.993 4.550 0.000 0.000 0.330 326 Y C 1.088 176.985 175.900 -0.004 0.000 1.156 326 Y CA -0.482 57.632 58.100 0.023 0.000 1.419 326 Y CB 0.452 38.814 38.460 -0.163 0.000 1.250 326 Y HN 0.115 nan 8.280 nan 0.000 0.540 327 R N 8.176 128.527 120.500 -0.248 0.000 2.724 327 R HA 0.291 4.631 4.340 0.000 0.000 0.284 327 R C -2.539 173.520 176.300 -0.401 0.000 1.481 327 R CA -1.779 54.185 56.100 -0.225 0.000 1.652 327 R CB 0.432 30.688 30.300 -0.073 0.000 1.175 327 R HN 0.505 nan 8.270 nan 0.000 0.613 328 P HA 0.162 nan 4.420 nan 0.000 0.306 328 P C -0.934 176.181 177.300 -0.307 0.000 1.309 328 P CA -0.528 62.212 63.100 -0.600 0.000 0.759 328 P CB 0.960 32.116 31.700 -0.907 0.000 1.314 329 Q N -0.267 119.376 119.800 -0.263 0.000 2.271 329 Q HA 0.417 4.757 4.340 0.000 0.000 0.258 329 Q C -0.891 175.023 176.000 -0.143 0.000 0.936 329 Q CA -0.257 55.492 55.803 -0.090 0.000 0.909 329 Q CB 0.906 29.638 28.738 -0.009 0.000 1.253 329 Q HN 0.382 nan 8.270 nan 0.000 0.440 330 F N 1.985 121.938 119.950 0.005 0.000 2.404 330 F HA 0.288 4.815 4.527 0.000 0.000 0.354 330 F C -0.137 175.602 175.800 -0.102 0.000 1.122 330 F CA -0.684 57.322 58.000 0.011 0.000 1.080 330 F CB 0.777 39.798 39.000 0.034 0.000 1.131 330 F HN 0.403 nan 8.300 nan 0.000 0.471 331 Y N 3.716 123.950 120.300 -0.109 0.000 2.425 331 Y HA 0.351 4.901 4.550 0.000 0.000 0.347 331 Y C -0.660 175.089 175.900 -0.252 0.000 0.976 331 Y CA -0.470 57.577 58.100 -0.088 0.000 1.190 331 Y CB 0.407 38.842 38.460 -0.041 0.000 1.136 331 Y HN 0.404 nan 8.280 nan 0.000 0.517 332 F N 3.923 123.983 119.950 0.183 0.000 2.403 332 F HA 0.486 5.013 4.527 0.000 0.000 0.355 332 F C 0.633 176.495 175.800 0.102 0.000 1.119 332 F CA -1.037 57.044 58.000 0.134 0.000 1.007 332 F CB 1.058 40.085 39.000 0.043 0.000 1.194 332 F HN 0.597 nan 8.300 nan 0.000 0.443 333 R N -0.126 120.518 120.500 0.239 0.000 3.950 333 R HA -0.278 4.063 4.340 0.000 0.000 0.351 333 R C 1.517 177.907 176.300 0.150 0.000 0.245 333 R CA 2.222 58.422 56.100 0.166 0.000 1.155 333 R CB -1.564 28.818 30.300 0.136 0.000 0.980 333 R HN 0.691 nan 8.270 nan 0.000 0.569 334 T N -1.617 113.010 114.554 0.122 0.000 3.129 334 T HA 0.160 4.511 4.350 0.000 0.000 0.251 334 T C 0.675 175.432 174.700 0.095 0.000 1.117 334 T CA 0.994 63.158 62.100 0.105 0.000 1.034 334 T CB 0.414 69.328 68.868 0.077 0.000 0.968 334 T HN 0.462 nan 8.240 nan 0.000 0.526 335 T N 1.596 116.208 114.554 0.096 0.000 2.778 335 T HA 0.495 4.845 4.350 0.000 0.000 0.293 335 T C -2.376 172.285 174.700 -0.065 0.000 1.144 335 T CA -0.808 61.312 62.100 0.033 0.000 1.010 335 T CB 1.904 70.810 68.868 0.063 0.000 1.325 335 T HN 0.457 nan 8.240 nan 0.000 0.515 336 D N 0.366 120.639 120.400 -0.212 0.000 2.645 336 D HA 0.599 5.239 4.640 0.000 0.000 0.228 336 D C -1.351 174.857 176.300 -0.154 0.000 1.148 336 D CA -0.679 53.070 54.000 -0.419 0.000 0.860 336 D CB 2.112 42.119 40.800 -1.322 0.000 1.548 336 D HN 0.509 nan 8.370 nan 0.000 0.460 337 V N 0.271 120.157 119.914 -0.047 0.000 2.932 337 V HA 0.377 4.497 4.120 0.000 0.000 0.307 337 V C -0.659 175.462 176.094 0.045 0.000 1.147 337 V CA -0.292 61.971 62.300 -0.062 0.000 0.951 337 V CB 2.094 33.764 31.823 -0.254 0.000 1.031 337 V HN 0.809 nan 8.190 nan 0.000 0.426 338 T N 4.698 119.246 114.554 -0.010 0.000 2.940 338 T HA 0.591 4.941 4.350 0.000 0.000 0.309 338 T C 0.222 174.960 174.700 0.063 0.000 1.056 338 T CA 0.569 62.700 62.100 0.052 0.000 1.137 338 T CB 0.884 69.748 68.868 -0.006 0.000 0.976 338 T HN 1.357 nan 8.240 nan 0.000 0.547 339 G N 0.972 109.876 108.800 0.172 0.000 2.718 339 G HA2 0.566 4.526 3.960 0.000 0.000 0.295 339 G HA3 0.566 4.526 3.960 0.000 0.000 0.295 339 G C -0.978 173.957 174.900 0.059 0.000 1.421 339 G CA -0.680 44.412 45.100 -0.013 0.000 0.902 339 G HN 0.637 nan 8.290 nan 0.000 0.501 340 T N 1.025 115.543 114.554 -0.062 0.000 2.867 340 T HA 0.588 4.938 4.350 0.000 0.000 0.282 340 T C 0.040 174.725 174.700 -0.025 0.000 1.000 340 T CA -0.086 62.008 62.100 -0.011 0.000 1.042 340 T CB 1.147 70.002 68.868 -0.021 0.000 0.973 340 T HN 0.330 nan 8.240 nan 0.000 0.465 341 I N 2.338 122.949 120.570 0.069 0.000 2.441 341 I HA 0.360 4.530 4.170 0.000 0.000 0.295 341 I C 0.281 176.457 176.117 0.097 0.000 0.994 341 I CA -0.653 60.704 61.300 0.095 0.000 1.144 341 I CB 1.664 39.799 38.000 0.225 0.000 1.314 341 I HN 0.504 nan 8.210 nan 0.000 0.445 342 E N 6.243 126.475 120.200 0.053 0.000 2.158 342 E HA 0.529 4.879 4.350 0.000 0.000 0.271 342 E C -1.021 175.626 176.600 0.079 0.000 0.911 342 E CA -0.631 55.802 56.400 0.054 0.000 0.767 342 E CB 2.243 31.947 29.700 0.007 0.000 1.120 342 E HN 0.416 nan 8.360 nan 0.000 0.405 343 L N 3.414 124.693 121.223 0.094 0.000 2.431 343 L HA 0.467 4.807 4.340 0.000 0.000 0.260 343 L C -2.015 174.888 176.870 0.056 0.000 1.098 343 L CA -2.140 52.753 54.840 0.088 0.000 0.800 343 L CB 0.339 42.452 42.059 0.090 0.000 1.210 343 L HN 0.293 nan 8.230 nan 0.000 0.465 344 P HA 0.004 nan 4.420 nan 0.000 0.269 344 P C -0.740 176.577 177.300 0.028 0.000 1.215 344 P CA -0.329 62.791 63.100 0.034 0.000 0.780 344 P CB 0.389 32.107 31.700 0.030 0.000 0.898 345 E N 1.258 121.472 120.200 0.023 0.000 2.480 345 E HA 0.129 4.479 4.350 0.000 0.000 0.258 345 E C 1.079 177.690 176.600 0.018 0.000 0.984 345 E CA 0.966 57.379 56.400 0.020 0.000 0.930 345 E CB -0.597 29.112 29.700 0.016 0.000 0.936 345 E HN 0.726 nan 8.360 nan 0.000 0.466 346 G N 2.914 111.726 108.800 0.019 0.000 2.284 346 G HA2 -0.287 3.674 3.960 0.000 0.000 0.230 346 G HA3 -0.287 3.674 3.960 0.000 0.000 0.230 346 G C 0.173 175.083 174.900 0.016 0.000 1.021 346 G CA 0.025 45.134 45.100 0.016 0.000 0.619 346 G HN 0.575 nan 8.290 nan 0.000 0.510 347 V N 2.107 122.030 119.914 0.015 0.000 2.470 347 V HA 0.358 4.478 4.120 0.000 0.000 0.276 347 V C 1.223 177.331 176.094 0.024 0.000 1.040 347 V CA 0.498 62.802 62.300 0.006 0.000 1.008 347 V CB 1.517 33.337 31.823 -0.004 0.000 0.990 347 V HN 0.368 nan 8.190 nan 0.000 0.477 348 E N 4.027 124.244 120.200 0.028 0.000 2.290 348 E HA 0.190 4.540 4.350 0.000 0.000 0.197 348 E C 0.311 176.978 176.600 0.111 0.000 0.948 348 E CA 0.582 57.035 56.400 0.088 0.000 0.895 348 E CB 0.671 30.433 29.700 0.103 0.000 0.865 348 E HN 0.855 nan 8.360 nan 0.000 0.486 349 M N -1.387 118.181 119.600 -0.054 0.000 2.575 349 M HA 0.561 5.041 4.480 0.000 0.000 0.284 349 M C -1.070 174.955 176.300 -0.457 0.000 1.253 349 M CA -1.010 54.093 55.300 -0.329 0.000 0.861 349 M CB 2.625 34.981 32.600 -0.407 0.000 1.733 349 M HN -0.368 nan 8.290 nan 0.000 0.462 350 V N 2.783 122.202 119.914 -0.826 0.000 2.448 350 V HA 0.522 4.642 4.120 0.000 0.000 0.295 350 V C -0.201 175.448 176.094 -0.741 0.000 1.025 350 V CA -0.611 61.191 62.300 -0.830 0.000 0.859 350 V CB 1.788 32.820 31.823 -1.318 0.000 0.988 350 V HN 0.847 nan 8.190 nan 0.000 0.431 351 M N 6.541 125.885 119.600 -0.426 0.000 2.314 351 M HA 0.438 4.918 4.480 0.000 0.000 0.342 351 M C -2.520 173.638 176.300 -0.237 0.000 1.171 351 M CA -2.692 52.428 55.300 -0.301 0.000 1.098 351 M CB 1.361 33.844 32.600 -0.194 0.000 1.559 351 M HN 0.281 nan 8.290 nan 0.000 0.459 352 P HA 0.176 nan 4.420 nan 0.000 0.267 352 P C 0.659 177.878 177.300 -0.134 0.000 1.209 352 P CA 0.641 63.661 63.100 -0.134 0.000 0.763 352 P CB 0.540 32.200 31.700 -0.066 0.000 0.816 353 G N 2.396 111.070 108.800 -0.210 0.000 2.184 353 G HA2 -0.144 3.816 3.960 0.000 0.000 0.206 353 G HA3 -0.144 3.816 3.960 0.000 0.000 0.206 353 G C -0.270 174.586 174.900 -0.074 0.000 0.995 353 G CA -0.414 44.605 45.100 -0.134 0.000 0.651 353 G HN 0.486 nan 8.290 nan 0.000 0.511 354 D N 1.015 121.330 120.400 -0.141 0.000 2.264 354 D HA 0.460 5.100 4.640 0.000 0.000 0.249 354 D C 0.087 176.378 176.300 -0.016 0.000 1.070 354 D CA -0.219 53.744 54.000 -0.062 0.000 0.912 354 D CB 0.620 41.355 40.800 -0.108 0.000 1.193 354 D HN 0.154 nan 8.370 nan 0.000 0.427 355 N N 1.299 120.045 118.700 0.077 0.000 2.421 355 N HA 0.529 5.269 4.740 0.000 0.000 0.285 355 N C -0.629 174.926 175.510 0.074 0.000 1.027 355 N CA -0.359 52.768 53.050 0.128 0.000 0.918 355 N CB 2.176 40.751 38.487 0.147 0.000 1.152 355 N HN 0.424 nan 8.380 nan 0.000 0.485 356 I N 0.455 121.081 120.570 0.093 0.000 2.918 356 I HA 0.290 4.460 4.170 0.000 0.000 0.301 356 I C -1.191 175.000 176.117 0.122 0.000 1.312 356 I CA -0.795 60.557 61.300 0.086 0.000 1.007 356 I CB 2.182 40.221 38.000 0.066 0.000 1.281 356 I HN 0.184 nan 8.210 nan 0.000 0.440 357 K N 7.921 128.384 120.400 0.105 0.000 2.234 357 K HA 0.587 4.908 4.320 0.000 0.000 0.277 357 K C -1.016 175.656 176.600 0.120 0.000 1.038 357 K CA -0.513 55.846 56.287 0.118 0.000 0.888 357 K CB 1.464 34.017 32.500 0.088 0.000 1.091 357 K HN 0.556 nan 8.250 nan 0.000 0.467 358 M N -0.308 119.379 119.600 0.145 0.000 2.501 358 M HA 0.432 4.912 4.480 0.000 0.000 0.293 358 M C -0.954 175.365 176.300 0.031 0.000 1.192 358 M CA -1.264 54.105 55.300 0.115 0.000 0.886 358 M CB 1.756 34.468 32.600 0.186 0.000 1.710 358 M HN 0.013 nan 8.290 nan 0.000 0.457 359 V N 2.968 122.861 119.914 -0.035 0.000 2.383 359 V HA 0.455 4.575 4.120 0.000 0.000 0.275 359 V C -0.127 175.795 176.094 -0.286 0.000 1.036 359 V CA -0.615 61.592 62.300 -0.155 0.000 0.889 359 V CB 1.259 33.023 31.823 -0.098 0.000 0.985 359 V HN 0.714 nan 8.190 nan 0.000 0.459 360 V N 4.099 123.626 119.914 -0.644 0.000 2.483 360 V HA 0.498 4.618 4.120 0.000 0.000 0.295 360 V C 0.268 175.931 176.094 -0.719 0.000 1.035 360 V CA -0.308 61.505 62.300 -0.812 0.000 0.896 360 V CB 2.095 33.063 31.823 -1.424 0.000 0.986 360 V HN 0.927 nan 8.190 nan 0.000 0.447 361 T N 5.982 120.262 114.554 -0.457 0.000 2.833 361 T HA 0.512 4.863 4.350 0.000 0.000 0.297 361 T C -0.498 174.040 174.700 -0.270 0.000 1.015 361 T CA -0.416 61.503 62.100 -0.301 0.000 0.963 361 T CB 0.893 69.656 68.868 -0.174 0.000 0.955 361 T HN 0.182 nan 8.240 nan 0.000 0.449 362 L N 3.744 124.821 121.223 -0.244 0.000 2.418 362 L HA 0.432 4.772 4.340 0.000 0.000 0.265 362 L C 1.865 178.648 176.870 -0.145 0.000 1.143 362 L CA -0.406 54.310 54.840 -0.208 0.000 0.809 362 L CB 0.299 42.238 42.059 -0.200 0.000 1.124 362 L HN 0.664 nan 8.230 nan 0.000 0.456 363 I N -0.616 119.865 120.570 -0.149 0.000 2.830 363 I HA -0.015 4.155 4.170 0.000 0.000 0.263 363 I C 0.548 176.662 176.117 -0.005 0.000 1.230 363 I CA 0.640 61.895 61.300 -0.075 0.000 1.480 363 I CB -0.620 37.350 38.000 -0.049 0.000 1.095 363 I HN 0.647 nan 8.210 nan 0.000 0.455 364 H N -0.798 118.250 119.070 -0.036 0.000 3.037 364 H HA 0.523 5.079 4.556 0.000 0.000 0.355 364 H C -3.295 171.996 175.328 -0.062 0.000 1.263 364 H CA -2.162 53.860 56.048 -0.043 0.000 1.129 364 H CB 1.158 30.899 29.762 -0.035 0.000 1.861 364 H HN -0.265 nan 8.280 nan 0.000 0.546 365 P HA 0.156 nan 4.420 nan 0.000 0.272 365 P C -0.466 176.887 177.300 0.089 0.000 1.223 365 P CA -0.171 62.966 63.100 0.062 0.000 0.784 365 P CB 0.633 32.328 31.700 -0.008 0.000 0.923 366 I N 0.717 121.238 120.570 -0.082 0.000 2.686 366 I HA 0.363 4.533 4.170 0.000 0.000 0.295 366 I C -0.156 175.842 176.117 -0.198 0.000 1.114 366 I CA -1.192 60.010 61.300 -0.163 0.000 1.038 366 I CB 1.867 39.616 38.000 -0.418 0.000 1.238 366 I HN 0.320 nan 8.210 nan 0.000 0.420 367 A N 8.109 130.839 122.820 -0.150 0.000 2.492 367 A HA 0.617 4.937 4.320 0.000 0.000 0.254 367 A C -0.022 177.478 177.584 -0.139 0.000 1.091 367 A CA 0.108 52.068 52.037 -0.127 0.000 0.768 367 A CB 0.087 19.032 19.000 -0.092 0.000 1.028 367 A HN 0.760 nan 8.150 nan 0.000 0.498 368 M N 1.004 120.552 119.600 -0.086 0.000 2.833 368 M HA 0.769 5.249 4.480 0.000 0.000 0.270 368 M C -1.928 174.381 176.300 0.016 0.000 1.209 368 M CA -0.838 54.413 55.300 -0.080 0.000 0.826 368 M CB 1.957 34.407 32.600 -0.252 0.000 1.657 368 M HN 0.439 nan 8.290 nan 0.000 0.492 369 D N -0.031 120.358 120.400 -0.019 0.000 2.622 369 D HA 0.298 4.938 4.640 0.000 0.000 0.255 369 D C -1.768 174.522 176.300 -0.017 0.000 1.246 369 D CA -0.111 53.887 54.000 -0.003 0.000 0.795 369 D CB 2.506 43.314 40.800 0.014 0.000 1.369 369 D HN 0.766 nan 8.370 nan 0.000 0.425 370 D N -0.147 120.247 120.400 -0.010 0.000 2.506 370 D HA 0.320 4.960 4.640 0.000 0.000 0.234 370 D C 1.353 177.671 176.300 0.030 0.000 1.143 370 D CA 1.689 55.695 54.000 0.011 0.000 0.871 370 D CB 0.833 41.642 40.800 0.015 0.000 1.190 370 D HN 0.704 nan 8.370 nan 0.000 0.459 371 G N 0.835 109.666 108.800 0.052 0.000 2.234 371 G HA2 -0.286 3.674 3.960 0.000 0.000 0.235 371 G HA3 -0.286 3.674 3.960 0.000 0.000 0.235 371 G C 0.333 175.279 174.900 0.075 0.000 0.997 371 G CA 0.118 45.252 45.100 0.056 0.000 0.623 371 G HN 0.516 nan 8.290 nan 0.000 0.514 372 L N 3.059 124.335 121.223 0.089 0.000 2.534 372 L HA 0.483 4.823 4.340 0.000 0.000 0.271 372 L C 1.012 178.014 176.870 0.220 0.000 1.178 372 L CA -0.125 54.797 54.840 0.138 0.000 0.907 372 L CB 0.068 42.211 42.059 0.140 0.000 1.164 372 L HN 0.341 nan 8.230 nan 0.000 0.482 373 R N 5.478 126.073 120.500 0.160 0.000 2.531 373 R HA 0.594 4.935 4.340 0.000 0.000 0.273 373 R C -0.884 175.523 176.300 0.177 0.000 1.070 373 R CA -0.201 55.957 56.100 0.096 0.000 1.112 373 R CB 0.734 31.045 30.300 0.019 0.000 1.049 373 R HN 0.703 nan 8.270 nan 0.000 0.508 374 F N -1.824 118.091 119.950 -0.059 0.000 2.693 374 F HA 0.729 5.257 4.527 0.000 0.000 0.309 374 F C -1.592 174.137 175.800 -0.118 0.000 1.129 374 F CA -1.322 56.549 58.000 -0.215 0.000 0.948 374 F CB 1.209 39.840 39.000 -0.615 0.000 1.315 374 F HN 0.549 nan 8.300 nan 0.000 0.447 375 A N 2.230 125.087 122.820 0.062 0.000 2.354 375 A HA 0.891 5.211 4.320 0.000 0.000 0.321 375 A C -1.212 176.410 177.584 0.064 0.000 1.125 375 A CA -0.975 51.041 52.037 -0.035 0.000 0.799 375 A CB 1.212 20.131 19.000 -0.135 0.000 1.293 375 A HN 0.784 nan 8.150 nan 0.000 0.452 376 I N 1.496 122.026 120.570 -0.066 0.000 2.389 376 I HA 0.428 4.598 4.170 0.000 0.000 0.288 376 I C -0.111 175.898 176.117 -0.179 0.000 0.999 376 I CA -0.320 60.861 61.300 -0.199 0.000 1.129 376 I CB 1.546 39.385 38.000 -0.268 0.000 1.288 376 I HN 0.640 nan 8.210 nan 0.000 0.444 377 R N 5.004 125.424 120.500 -0.133 0.000 2.686 377 R HA 0.663 5.003 4.340 0.000 0.000 0.286 377 R C -0.927 175.326 176.300 -0.078 0.000 0.969 377 R CA -0.877 55.164 56.100 -0.097 0.000 0.898 377 R CB 3.013 33.244 30.300 -0.115 0.000 1.183 377 R HN 0.494 nan 8.270 nan 0.000 0.456 378 E N 0.380 120.541 120.200 -0.064 0.000 2.422 378 E HA 0.197 4.547 4.350 0.000 0.000 0.289 378 E C -0.190 176.404 176.600 -0.010 0.000 0.985 378 E CA 0.260 56.623 56.400 -0.062 0.000 0.812 378 E CB 1.765 31.380 29.700 -0.143 0.000 1.226 378 E HN 0.717 nan 8.360 nan 0.000 0.419 379 G N 2.160 110.957 108.800 -0.004 0.000 2.179 379 G HA2 -0.198 3.762 3.960 0.000 0.000 0.257 379 G HA3 -0.198 3.762 3.960 0.000 0.000 0.257 379 G C 0.941 175.839 174.900 -0.003 0.000 1.010 379 G CA 1.191 46.294 45.100 0.006 0.000 0.736 379 G HN 1.601 nan 8.290 nan 0.000 0.513 380 G N -1.480 107.320 108.800 -0.001 0.000 2.175 380 G HA2 0.012 3.972 3.960 0.000 0.000 0.244 380 G HA3 0.012 3.972 3.960 0.000 0.000 0.244 380 G C 0.258 175.151 174.900 -0.011 0.000 0.982 380 G CA 1.259 46.358 45.100 -0.002 0.000 0.641 380 G HN 2.070 nan 8.290 nan 0.000 0.527 381 R N -1.305 119.182 120.500 -0.021 0.000 2.781 381 R HA 0.706 5.047 4.340 0.000 0.000 0.269 381 R C -0.926 175.344 176.300 -0.051 0.000 1.025 381 R CA -0.445 55.637 56.100 -0.030 0.000 0.914 381 R CB 0.440 30.727 30.300 -0.021 0.000 1.236 381 R HN 0.029 nan 8.270 nan 0.000 0.465 382 T N 1.360 115.880 114.554 -0.056 0.000 2.761 382 T HA 0.180 4.530 4.350 0.000 0.000 0.296 382 T C 0.742 175.414 174.700 -0.047 0.000 0.934 382 T CA -0.505 61.547 62.100 -0.080 0.000 1.091 382 T CB 1.371 70.192 68.868 -0.078 0.000 0.896 382 T HN 0.411 nan 8.240 nan 0.000 0.515 383 V N 2.447 122.327 119.914 -0.056 0.000 3.085 383 V HA 0.398 4.518 4.120 0.000 0.000 0.245 383 V C 1.233 177.303 176.094 -0.039 0.000 1.114 383 V CA 0.779 63.064 62.300 -0.024 0.000 1.108 383 V CB 0.197 32.030 31.823 0.017 0.000 0.798 383 V HN 0.985 nan 8.190 nan 0.000 0.471 384 G N -0.914 107.851 108.800 -0.058 0.000 2.677 384 G HA2 0.704 4.664 3.960 0.000 0.000 0.291 384 G HA3 0.704 4.664 3.960 0.000 0.000 0.291 384 G C -1.754 173.106 174.900 -0.067 0.000 1.435 384 G CA 0.033 45.102 45.100 -0.050 0.000 0.826 384 G HN 0.368 nan 8.290 nan 0.000 0.491 385 A N -0.343 122.444 122.820 -0.055 0.000 2.375 385 A HA 0.953 5.273 4.320 0.000 0.000 0.295 385 A C 0.193 177.632 177.584 -0.242 0.000 1.066 385 A CA 0.197 52.149 52.037 -0.143 0.000 0.722 385 A CB 1.460 20.441 19.000 -0.032 0.000 1.206 385 A HN 1.940 nan 8.150 nan 0.000 0.435 386 G N -0.524 107.878 108.800 -0.664 0.000 2.975 386 G HA2 0.750 4.710 3.960 0.000 0.000 0.291 386 G HA3 0.750 4.710 3.960 0.000 0.000 0.291 386 G C -1.444 173.000 174.900 -0.759 0.000 1.334 386 G CA -0.258 44.429 45.100 -0.689 0.000 0.843 386 G HN 1.742 nan 8.290 nan 0.000 0.548 387 V N -0.697 119.044 119.914 -0.289 0.000 2.932 387 V HA 0.552 4.673 4.120 0.000 0.000 0.307 387 V C -0.741 175.584 176.094 0.386 0.000 1.147 387 V CA -0.679 61.658 62.300 0.062 0.000 0.951 387 V CB 2.006 33.849 31.823 0.034 0.000 1.031 387 V HN 0.709 nan 8.190 nan 0.000 0.426 388 V N 6.464 126.614 119.914 0.393 0.000 2.521 388 V HA 0.396 4.516 4.120 0.000 0.000 0.286 388 V C 1.244 177.450 176.094 0.186 0.000 1.034 388 V CA 1.009 63.462 62.300 0.255 0.000 1.045 388 V CB 0.587 32.392 31.823 -0.030 0.000 0.974 388 V HN 1.166 nan 8.190 nan 0.000 0.480 389 A N 4.932 127.881 122.820 0.215 0.000 1.920 389 A HA 0.255 4.575 4.320 0.000 0.000 0.209 389 A C 1.016 178.657 177.584 0.096 0.000 1.229 389 A CA 0.531 52.653 52.037 0.141 0.000 0.671 389 A CB 0.215 19.303 19.000 0.148 0.000 0.886 389 A HN 0.670 nan 8.150 nan 0.000 0.461 390 K N -0.299 120.167 120.400 0.110 0.000 2.535 390 K HA 0.536 4.856 4.320 0.000 0.000 0.250 390 K C -1.795 174.824 176.600 0.032 0.000 0.948 390 K CA -0.463 55.854 56.287 0.050 0.000 0.796 390 K CB 2.289 34.814 32.500 0.042 0.000 1.216 390 K HN 0.014 nan 8.250 nan 0.000 0.432 391 V N 6.457 126.324 119.914 -0.079 0.000 2.583 391 V HA 0.210 4.331 4.120 0.000 0.000 0.287 391 V C 0.579 176.532 176.094 -0.234 0.000 1.051 391 V CA 0.136 62.286 62.300 -0.251 0.000 1.010 391 V CB 1.118 32.618 31.823 -0.538 0.000 0.988 391 V HN 0.797 nan 8.190 nan 0.000 0.478 392 L N 3.294 124.399 121.223 -0.197 0.000 3.031 392 L HA 0.290 4.630 4.340 0.000 0.000 0.167 392 L C 1.344 178.205 176.870 -0.015 0.000 1.203 392 L CA 0.417 55.206 54.840 -0.085 0.000 0.857 392 L CB -0.640 41.397 42.059 -0.037 0.000 1.368 392 L HN 0.720 nan 8.230 nan 0.000 0.534 393 S N 0.000 115.728 115.700 0.046 0.000 2.498 393 S HA 0.000 4.470 4.470 0.000 0.000 0.327 393 S CA 0.000 58.281 58.200 0.136 0.000 1.107 393 S CB 0.000 63.385 63.200 0.308 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517