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 2hdn_1_H DATA FIRST_RESID 59 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 AKVLG 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 59 G HA2 0.000 nan 3.960 nan 0.000 0.244 59 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 59 G C 0.000 174.912 174.900 0.020 0.000 0.946 59 G CA 0.000 45.102 45.100 0.003 0.000 0.502 60 I N 1.027 121.615 120.570 0.029 0.000 2.710 60 I HA 0.278 4.448 4.170 0.000 0.000 0.286 60 I C 0.984 177.097 176.117 -0.006 0.000 1.181 60 I CA 0.272 61.596 61.300 0.041 0.000 1.430 60 I CB 0.868 38.878 38.000 0.016 0.000 1.367 60 I HN 0.228 nan 8.210 nan 0.000 0.577 61 T N 7.358 121.904 114.554 -0.014 0.000 2.728 61 T HA 0.572 4.922 4.350 0.000 0.000 0.296 61 T C -0.310 174.347 174.700 -0.073 0.000 0.940 61 T CA -0.047 62.033 62.100 -0.033 0.000 1.013 61 T CB 0.093 68.951 68.868 -0.016 0.000 0.912 61 T HN 0.280 nan 8.240 nan 0.000 0.484 62 I N 4.621 125.148 120.570 -0.072 0.000 2.447 62 I HA 0.324 4.494 4.170 0.000 0.000 0.287 62 I C -0.754 175.310 176.117 -0.087 0.000 1.023 62 I CA -0.559 60.683 61.300 -0.097 0.000 1.083 62 I CB 1.438 39.379 38.000 -0.098 0.000 1.245 62 I HN 0.475 nan 8.210 nan 0.000 0.434 63 N N 5.884 124.519 118.700 -0.107 0.000 2.469 63 N HA 0.557 5.297 4.740 0.000 0.000 0.253 63 N C -0.958 174.478 175.510 -0.123 0.000 0.970 63 N CA -0.323 52.670 53.050 -0.094 0.000 0.940 63 N CB 1.739 40.175 38.487 -0.085 0.000 1.128 63 N HN 0.623 nan 8.380 nan 0.000 0.503 64 T N -1.940 112.564 114.554 -0.083 0.000 2.868 64 T HA 0.529 4.879 4.350 0.000 0.000 0.306 64 T C -0.459 174.231 174.700 -0.016 0.000 1.224 64 T CA -0.746 61.309 62.100 -0.076 0.000 1.012 64 T CB 1.787 70.618 68.868 -0.062 0.000 1.221 64 T HN 0.091 nan 8.240 nan 0.000 0.499 65 S N 0.756 116.464 115.700 0.013 0.000 2.500 65 S HA 0.589 5.059 4.470 0.000 0.000 0.301 65 S C -1.469 173.206 174.600 0.126 0.000 1.092 65 S CA -0.686 57.551 58.200 0.061 0.000 1.030 65 S CB 0.734 63.966 63.200 0.053 0.000 1.031 65 S HN 0.843 nan 8.310 nan 0.000 0.483 66 H N 2.791 121.877 119.070 0.028 0.000 2.823 66 H HA 0.604 5.160 4.556 0.000 0.000 0.332 66 H C -1.105 174.248 175.328 0.042 0.000 0.980 66 H CA -0.451 55.621 56.048 0.041 0.000 1.286 66 H CB 0.851 30.625 29.762 0.019 0.000 1.541 66 H HN 0.515 nan 8.280 nan 0.000 0.521 67 V N 2.153 122.027 119.914 -0.067 0.000 3.074 67 V HA 0.702 4.822 4.120 0.000 0.000 0.314 67 V C -0.506 175.518 176.094 -0.117 0.000 1.117 67 V CA -0.854 61.451 62.300 0.008 0.000 1.014 67 V CB 2.600 34.434 31.823 0.017 0.000 1.057 67 V HN 0.745 nan 8.190 nan 0.000 0.438 68 E N 1.416 121.613 120.200 -0.006 0.000 2.288 68 E HA 0.739 5.089 4.350 0.000 0.000 0.268 68 E C -1.888 174.712 176.600 0.001 0.000 0.885 68 E CA -0.538 55.793 56.400 -0.115 0.000 0.767 68 E CB 2.638 32.406 29.700 0.113 0.000 1.220 68 E HN 0.888 nan 8.360 nan 0.000 0.427 69 Y N -1.430 118.838 120.300 -0.054 0.000 2.689 69 Y HA 0.614 5.164 4.550 0.000 0.000 0.333 69 Y C -1.611 174.331 175.900 0.071 0.000 1.208 69 Y CA -1.424 56.691 58.100 0.025 0.000 1.055 69 Y CB 1.057 39.507 38.460 -0.017 0.000 1.304 69 Y HN 0.237 nan 8.280 nan 0.000 0.455 70 D N 0.327 120.957 120.400 0.383 0.000 2.575 70 D HA 0.625 5.265 4.640 0.000 0.000 0.236 70 D C -0.733 175.743 176.300 0.293 0.000 1.075 70 D CA -0.410 53.783 54.000 0.320 0.000 0.860 70 D CB 2.238 43.187 40.800 0.248 0.000 1.475 70 D HN 0.832 nan 8.370 nan 0.000 0.474 71 T N -2.046 112.679 114.554 0.285 0.000 2.940 71 T HA 0.510 4.861 4.350 0.000 0.000 0.288 71 T C -1.978 172.803 174.700 0.135 0.000 1.045 71 T CA -1.914 60.310 62.100 0.207 0.000 1.018 71 T CB 1.555 70.584 68.868 0.268 0.000 1.151 71 T HN -0.046 nan 8.240 nan 0.000 0.529 72 P HA -0.063 nan 4.420 nan 0.000 0.218 72 P C 1.340 178.672 177.300 0.054 0.000 1.146 72 P CA 1.364 64.501 63.100 0.061 0.000 0.813 72 P CB -0.036 31.689 31.700 0.041 0.000 0.778 73 T N -6.188 108.403 114.554 0.061 0.000 2.959 73 T HA 0.257 4.607 4.350 0.000 0.000 0.254 73 T C 0.742 175.450 174.700 0.013 0.000 1.003 73 T CA -0.329 61.792 62.100 0.035 0.000 0.950 73 T CB 0.372 69.257 68.868 0.029 0.000 1.090 73 T HN -0.045 nan 8.240 nan 0.000 0.503 74 R N 0.323 120.830 120.500 0.012 0.000 2.837 74 R HA 0.561 4.901 4.340 0.000 0.000 0.271 74 R C -1.763 174.447 176.300 -0.150 0.000 0.993 74 R CA -0.804 55.217 56.100 -0.133 0.000 0.931 74 R CB 1.308 31.408 30.300 -0.333 0.000 1.206 74 R HN 0.282 nan 8.270 nan 0.000 0.474 75 H N 0.783 119.649 119.070 -0.340 0.000 2.481 75 H HA 0.396 4.952 4.556 0.000 0.000 0.333 75 H C -1.415 173.635 175.328 -0.463 0.000 1.066 75 H CA -0.375 55.521 56.048 -0.253 0.000 1.209 75 H CB 0.613 30.294 29.762 -0.136 0.000 1.445 75 H HN 0.392 nan 8.280 nan 0.000 0.488 76 Y N 2.522 122.315 120.300 -0.845 0.000 2.409 76 Y HA 0.616 5.166 4.550 0.000 0.000 0.339 76 Y C -0.139 175.243 175.900 -0.864 0.000 1.033 76 Y CA -0.810 56.839 58.100 -0.753 0.000 1.094 76 Y CB 1.964 39.946 38.460 -0.797 0.000 1.210 76 Y HN 0.802 nan 8.280 nan 0.000 0.456 77 A N 2.453 125.061 122.820 -0.353 0.000 2.287 77 A HA 0.533 4.853 4.320 0.000 0.000 0.317 77 A C -1.655 175.768 177.584 -0.268 0.000 1.220 77 A CA -0.535 51.306 52.037 -0.327 0.000 0.835 77 A CB 0.163 19.086 19.000 -0.129 0.000 1.180 77 A HN 0.942 nan 8.150 nan 0.000 0.500 78 H N 1.894 120.685 119.070 -0.465 0.000 2.727 78 H HA 0.582 5.138 4.556 0.000 0.000 0.330 78 H C -0.591 174.611 175.328 -0.210 0.000 0.986 78 H CA -0.804 55.093 56.048 -0.252 0.000 1.251 78 H CB 1.352 31.038 29.762 -0.128 0.000 1.493 78 H HN 0.608 nan 8.280 nan 0.000 0.515 79 V N 2.228 122.113 119.914 -0.049 0.000 2.716 79 V HA 0.494 4.614 4.120 0.000 0.000 0.304 79 V C -0.220 175.926 176.094 0.088 0.000 1.053 79 V CA -0.690 61.625 62.300 0.026 0.000 0.984 79 V CB 1.683 33.494 31.823 -0.020 0.000 1.021 79 V HN 0.872 nan 8.190 nan 0.000 0.467 80 D N 0.925 121.380 120.400 0.093 0.000 2.990 80 D HA 0.593 5.233 4.640 0.000 0.000 0.227 80 D C -1.267 175.010 176.300 -0.037 0.000 1.249 80 D CA -0.085 53.987 54.000 0.120 0.000 0.891 80 D CB 1.833 42.741 40.800 0.179 0.000 1.647 80 D HN 0.923 nan 8.370 nan 0.000 0.530 81 C N 4.774 123.949 119.300 -0.208 0.000 2.493 81 C HA 0.605 5.065 4.460 0.000 0.000 0.326 81 C C -0.902 173.975 174.990 -0.189 0.000 1.200 81 C CA -1.087 57.668 59.018 -0.439 0.000 1.739 81 C CB 1.977 29.076 27.740 -1.068 0.000 2.300 81 C HN 0.593 nan 8.230 nan 0.000 0.500 82 P HA 0.070 nan 4.420 nan 0.000 0.214 82 P C 0.532 177.877 177.300 0.076 0.000 1.162 82 P CA 1.355 64.460 63.100 0.008 0.000 0.871 82 P CB 0.270 31.965 31.700 -0.009 0.000 0.783 83 G N -2.008 106.815 108.800 0.039 0.000 2.537 83 G HA2 0.195 4.155 3.960 0.000 0.000 0.323 83 G HA3 0.195 4.155 3.960 0.000 0.000 0.323 83 G C 0.536 175.587 174.900 0.251 0.000 1.207 83 G CA -0.236 44.949 45.100 0.142 0.000 0.976 83 G HN 0.108 nan 8.290 nan 0.000 0.487 84 H N 0.777 119.989 119.070 0.238 0.000 2.319 84 H HA -0.190 4.366 4.556 0.000 0.000 0.297 84 H C 2.643 178.102 175.328 0.217 0.000 1.097 84 H CA 2.260 58.496 56.048 0.313 0.000 1.285 84 H CB -0.227 29.640 29.762 0.175 0.000 1.368 84 H HN 0.454 nan 8.280 nan 0.000 0.495 85 A N 0.845 123.841 122.820 0.293 0.000 1.978 85 A HA -0.178 4.142 4.320 0.000 0.000 0.220 85 A C 2.199 179.775 177.584 -0.013 0.000 1.170 85 A CA 1.786 53.911 52.037 0.147 0.000 0.636 85 A CB -0.288 18.760 19.000 0.080 0.000 0.810 85 A HN 0.495 nan 8.150 nan 0.000 0.448 86 D N -1.274 119.084 120.400 -0.069 0.000 2.097 86 D HA -0.138 4.502 4.640 0.000 0.000 0.197 86 D C 1.708 177.825 176.300 -0.305 0.000 0.984 86 D CA 1.365 55.229 54.000 -0.226 0.000 0.826 86 D CB -0.428 40.196 40.800 -0.294 0.000 0.973 86 D HN 0.558 nan 8.370 nan 0.000 0.460 87 Y N 1.575 121.774 120.300 -0.168 0.000 2.081 87 Y HA -0.227 4.323 4.550 0.000 0.000 0.280 87 Y C 2.678 178.438 175.900 -0.234 0.000 1.163 87 Y CA 0.652 58.581 58.100 -0.285 0.000 1.135 87 Y CB -0.938 37.192 38.460 -0.549 0.000 0.970 87 Y HN -0.190 nan 8.280 nan 0.000 0.498 88 V N 0.324 120.232 119.914 -0.009 0.000 2.231 88 V HA -0.374 3.746 4.120 0.000 0.000 0.248 88 V C 2.177 178.206 176.094 -0.109 0.000 1.054 88 V CA 2.357 64.654 62.300 -0.005 0.000 1.015 88 V CB -0.708 31.171 31.823 0.093 0.000 0.638 88 V HN 0.390 nan 8.190 nan 0.000 0.444 89 K N -0.024 120.231 120.400 -0.241 0.000 2.063 89 K HA -0.174 4.146 4.320 0.000 0.000 0.208 89 K C 2.117 178.587 176.600 -0.217 0.000 1.048 89 K CA 1.545 57.608 56.287 -0.374 0.000 0.928 89 K CB -0.359 31.834 32.500 -0.512 0.000 0.713 89 K HN 0.445 nan 8.250 nan 0.000 0.442 90 N N 0.714 119.303 118.700 -0.184 0.000 2.106 90 N HA -0.078 4.662 4.740 0.000 0.000 0.188 90 N C 1.856 177.311 175.510 -0.092 0.000 1.029 90 N CA 1.204 54.169 53.050 -0.141 0.000 0.848 90 N CB -0.009 38.373 38.487 -0.175 0.000 1.007 90 N HN 0.206 nan 8.380 nan 0.000 0.423 91 M N 0.452 120.007 119.600 -0.075 0.000 2.086 91 M HA -0.101 4.379 4.480 0.000 0.000 0.261 91 M C 2.151 178.430 176.300 -0.035 0.000 1.067 91 M CA 1.245 56.520 55.300 -0.042 0.000 1.116 91 M CB -0.460 32.120 32.600 -0.032 0.000 1.348 91 M HN 0.078 nan 8.290 nan 0.000 0.407 92 I N 0.259 120.805 120.570 -0.039 0.000 2.133 92 I HA -0.249 3.921 4.170 0.000 0.000 0.238 92 I C 2.549 178.627 176.117 -0.065 0.000 1.074 92 I CA 1.848 63.129 61.300 -0.033 0.000 1.342 92 I CB -0.808 37.194 38.000 0.003 0.000 1.053 92 I HN 0.393 nan 8.210 nan 0.000 0.404 93 T N -1.053 113.457 114.554 -0.073 0.000 3.077 93 T HA -0.003 4.347 4.350 0.000 0.000 0.269 93 T C 1.630 176.293 174.700 -0.062 0.000 1.146 93 T CA 0.694 62.749 62.100 -0.075 0.000 1.091 93 T CB -0.524 68.302 68.868 -0.070 0.000 0.892 93 T HN 0.654 nan 8.240 nan 0.000 0.533 94 G N 0.688 109.457 108.800 -0.052 0.000 2.155 94 G HA2 -0.215 3.745 3.960 0.000 0.000 0.257 94 G HA3 -0.215 3.745 3.960 0.000 0.000 0.257 94 G C 1.150 176.034 174.900 -0.027 0.000 0.983 94 G CA 0.484 45.564 45.100 -0.033 0.000 0.676 94 G HN 1.088 nan 8.290 nan 0.000 0.528 95 A N -0.057 122.739 122.820 -0.040 0.000 1.865 95 A HA 0.415 4.735 4.320 0.000 0.000 0.217 95 A C 1.933 179.506 177.584 -0.019 0.000 1.191 95 A CA 2.286 54.303 52.037 -0.034 0.000 0.623 95 A CB -0.382 18.586 19.000 -0.053 0.000 0.826 95 A HN 2.115 nan 8.150 nan 0.000 0.444 96 A N 0.315 123.118 122.820 -0.029 0.000 2.444 96 A HA 0.511 4.831 4.320 0.000 0.000 0.332 96 A C 0.068 177.645 177.584 -0.012 0.000 1.430 96 A CA -0.486 51.541 52.037 -0.015 0.000 0.975 96 A CB 0.086 19.062 19.000 -0.039 0.000 1.147 96 A HN 0.435 nan 8.150 nan 0.000 0.524 97 Q N 3.359 123.160 119.800 0.002 0.000 2.235 97 Q HA 0.657 4.997 4.340 0.000 0.000 0.250 97 Q C -1.218 174.788 176.000 0.009 0.000 0.909 97 Q CA 0.068 55.874 55.803 0.006 0.000 0.910 97 Q CB 0.974 29.719 28.738 0.012 0.000 1.223 97 Q HN 0.721 nan 8.270 nan 0.000 0.432 98 M N 3.017 122.625 119.600 0.013 0.000 2.464 98 M HA 0.292 4.772 4.480 0.000 0.000 0.308 98 M C -0.145 176.185 176.300 0.050 0.000 1.127 98 M CA -0.702 54.609 55.300 0.019 0.000 0.913 98 M CB 2.071 34.671 32.600 0.001 0.000 1.689 98 M HN 0.507 nan 8.290 nan 0.000 0.445 99 D N 1.270 121.715 120.400 0.073 0.000 2.346 99 D HA 0.228 4.869 4.640 0.000 0.000 0.206 99 D C 0.574 176.991 176.300 0.195 0.000 1.001 99 D CA 0.616 54.689 54.000 0.122 0.000 0.871 99 D CB 0.925 41.793 40.800 0.113 0.000 0.943 99 D HN 0.817 nan 8.370 nan 0.000 0.518 100 G N -0.364 108.525 108.800 0.148 0.000 2.632 100 G HA2 0.565 4.525 3.960 0.000 0.000 0.292 100 G HA3 0.565 4.525 3.960 0.000 0.000 0.292 100 G C -1.820 173.120 174.900 0.066 0.000 1.465 100 G CA -0.229 44.978 45.100 0.179 0.000 0.824 100 G HN 0.144 nan 8.290 nan 0.000 0.509 101 A N 0.155 122.992 122.820 0.030 0.000 2.454 101 A HA 0.861 5.182 4.320 0.000 0.000 0.302 101 A C -0.847 176.698 177.584 -0.065 0.000 1.079 101 A CA -0.694 51.310 52.037 -0.055 0.000 0.731 101 A CB 1.330 20.274 19.000 -0.094 0.000 1.299 101 A HN 0.760 nan 8.150 nan 0.000 0.413 102 I N 2.027 122.540 120.570 -0.094 0.000 2.371 102 I HA 0.210 4.380 4.170 0.000 0.000 0.282 102 I C -0.717 175.359 176.117 -0.067 0.000 1.031 102 I CA -0.545 60.714 61.300 -0.069 0.000 1.180 102 I CB 1.322 39.285 38.000 -0.062 0.000 1.336 102 I HN 0.555 nan 8.210 nan 0.000 0.467 103 L N 8.839 130.017 121.223 -0.074 0.000 2.315 103 L HA 0.335 4.675 4.340 0.000 0.000 0.283 103 L C -0.388 176.473 176.870 -0.016 0.000 1.089 103 L CA 0.174 54.969 54.840 -0.075 0.000 0.833 103 L CB 0.923 42.915 42.059 -0.112 0.000 1.170 103 L HN 0.268 nan 8.230 nan 0.000 0.442 104 V N 6.319 126.232 119.914 -0.002 0.000 2.407 104 V HA 0.474 4.595 4.120 0.000 0.000 0.278 104 V C -0.285 175.800 176.094 -0.014 0.000 1.037 104 V CA -0.505 61.823 62.300 0.046 0.000 0.900 104 V CB 1.597 33.465 31.823 0.075 0.000 0.983 104 V HN 0.535 nan 8.190 nan 0.000 0.459 105 V N 4.374 124.267 119.914 -0.036 0.000 2.482 105 V HA 0.590 4.710 4.120 0.000 0.000 0.295 105 V C 0.374 176.416 176.094 -0.087 0.000 1.026 105 V CA -0.827 61.435 62.300 -0.063 0.000 0.856 105 V CB 1.737 33.519 31.823 -0.068 0.000 1.001 105 V HN 0.971 nan 8.190 nan 0.000 0.424 106 A N 3.574 126.349 122.820 -0.076 0.000 2.492 106 A HA 0.583 4.903 4.320 0.000 0.000 0.254 106 A C 1.510 179.039 177.584 -0.091 0.000 1.091 106 A CA 0.513 52.496 52.037 -0.090 0.000 0.768 106 A CB 0.603 19.562 19.000 -0.068 0.000 1.028 106 A HN 1.436 nan 8.150 nan 0.000 0.498 107 A N 2.541 125.294 122.820 -0.111 0.000 2.015 107 A HA -0.050 4.270 4.320 0.000 0.000 0.219 107 A C 2.267 179.812 177.584 -0.064 0.000 1.163 107 A CA 2.249 54.233 52.037 -0.089 0.000 0.646 107 A CB -1.109 17.832 19.000 -0.098 0.000 0.806 107 A HN 1.270 nan 8.150 nan 0.000 0.448 108 T N -1.794 112.721 114.554 -0.065 0.000 2.708 108 T HA -0.150 4.200 4.350 0.000 0.000 0.266 108 T C 1.213 175.889 174.700 -0.040 0.000 1.037 108 T CA 1.730 63.801 62.100 -0.049 0.000 1.146 108 T CB -0.457 68.381 68.868 -0.050 0.000 0.865 108 T HN 0.358 nan 8.240 nan 0.000 0.435 109 D N 1.174 121.548 120.400 -0.043 0.000 2.305 109 D HA 0.366 5.006 4.640 0.000 0.000 0.206 109 D C 1.421 177.700 176.300 -0.035 0.000 0.974 109 D CA 1.026 55.005 54.000 -0.036 0.000 0.871 109 D CB -0.320 40.459 40.800 -0.035 0.000 0.947 109 D HN 0.784 nan 8.370 nan 0.000 0.516 110 G N 0.917 109.692 108.800 -0.042 0.000 2.796 110 G HA2 -0.210 3.750 3.960 0.000 0.000 0.226 110 G HA3 -0.210 3.750 3.960 0.000 0.000 0.226 110 G C -2.438 172.439 174.900 -0.038 0.000 1.381 110 G CA -1.000 44.078 45.100 -0.038 0.000 0.867 110 G HN 0.039 nan 8.290 nan 0.000 0.552 111 P HA 0.360 nan 4.420 nan 0.000 0.269 111 P C 0.365 177.644 177.300 -0.035 0.000 1.211 111 P CA 0.390 63.469 63.100 -0.034 0.000 0.781 111 P CB 0.340 32.029 31.700 -0.018 0.000 0.877 112 M N 1.098 120.670 119.600 -0.046 0.000 2.755 112 M HA 0.267 4.747 4.480 0.000 0.000 0.273 112 M C -1.960 174.308 176.300 -0.052 0.000 1.278 112 M CA -2.170 53.103 55.300 -0.045 0.000 0.819 112 M CB 0.866 33.435 32.600 -0.051 0.000 1.694 112 M HN 0.041 nan 8.290 nan 0.000 0.460 113 P HA -0.162 nan 4.420 nan 0.000 0.214 113 P C 1.116 178.375 177.300 -0.068 0.000 1.169 113 P CA 1.872 64.946 63.100 -0.043 0.000 0.908 113 P CB 0.053 31.726 31.700 -0.045 0.000 0.791 114 Q N -1.218 118.524 119.800 -0.096 0.000 2.181 114 Q HA -0.134 4.206 4.340 0.000 0.000 0.205 114 Q C 2.066 177.787 176.000 -0.464 0.000 0.980 114 Q CA 1.766 57.438 55.803 -0.219 0.000 0.862 114 Q CB -1.086 27.541 28.738 -0.185 0.000 0.905 114 Q HN 0.311 nan 8.270 nan 0.000 0.429 115 T N 0.990 115.379 114.554 -0.275 0.000 2.652 115 T HA -0.231 4.119 4.350 0.000 0.000 0.267 115 T C 1.743 176.342 174.700 -0.169 0.000 1.039 115 T CA 1.697 63.671 62.100 -0.210 0.000 1.153 115 T CB -0.230 68.567 68.868 -0.118 0.000 0.863 115 T HN 0.324 nan 8.240 nan 0.000 0.428 116 R N 0.867 121.294 120.500 -0.121 0.000 2.073 116 R HA -0.078 4.262 4.340 0.000 0.000 0.234 116 R C 2.404 178.599 176.300 -0.175 0.000 1.134 116 R CA 1.699 57.730 56.100 -0.116 0.000 0.952 116 R CB -0.186 30.115 30.300 0.002 0.000 0.850 116 R HN 0.445 nan 8.270 nan 0.000 0.433 117 E N -0.890 119.260 120.200 -0.083 0.000 2.085 117 E HA -0.227 4.123 4.350 0.000 0.000 0.194 117 E C 1.909 178.533 176.600 0.040 0.000 0.994 117 E CA 1.511 57.919 56.400 0.012 0.000 0.801 117 E CB 0.014 29.819 29.700 0.175 0.000 0.743 117 E HN 0.464 nan 8.360 nan 0.000 0.453 118 H N 0.139 119.126 119.070 -0.139 0.000 2.321 118 H HA -0.093 4.463 4.556 0.000 0.000 0.300 118 H C 2.147 177.365 175.328 -0.183 0.000 1.087 118 H CA 1.200 57.129 56.048 -0.199 0.000 1.319 118 H CB -0.380 29.206 29.762 -0.293 0.000 1.379 118 H HN 0.219 nan 8.280 nan 0.000 0.501 119 I N 0.063 120.571 120.570 -0.103 0.000 2.163 119 I HA -0.265 3.906 4.170 0.000 0.000 0.243 119 I C 2.596 178.626 176.117 -0.146 0.000 1.085 119 I CA 1.072 62.273 61.300 -0.165 0.000 1.347 119 I CB -0.332 37.512 38.000 -0.260 0.000 1.044 119 I HN 0.137 nan 8.210 nan 0.000 0.408 120 L N 0.661 121.653 121.223 -0.385 0.000 2.012 120 L HA -0.233 4.107 4.340 0.000 0.000 0.210 120 L C 2.530 179.406 176.870 0.010 0.000 1.073 120 L CA 1.594 56.279 54.840 -0.258 0.000 0.748 120 L CB -0.188 41.748 42.059 -0.205 0.000 0.891 120 L HN 0.140 nan 8.230 nan 0.000 0.431 121 L N -0.363 120.873 121.223 0.020 0.000 2.079 121 L HA -0.184 4.156 4.340 0.000 0.000 0.210 121 L C 2.538 179.446 176.870 0.064 0.000 1.081 121 L CA 1.489 56.362 54.840 0.055 0.000 0.752 121 L CB -1.091 40.994 42.059 0.043 0.000 0.896 121 L HN 0.456 nan 8.230 nan 0.000 0.433 122 G N -0.590 108.253 108.800 0.073 0.000 2.446 122 G HA2 -0.351 3.609 3.960 0.000 0.000 0.217 122 G HA3 -0.351 3.609 3.960 0.000 0.000 0.217 122 G C 1.630 176.665 174.900 0.225 0.000 1.168 122 G CA 0.979 46.160 45.100 0.134 0.000 0.771 122 G HN 0.213 nan 8.290 nan 0.000 0.551 123 R N -0.004 120.656 120.500 0.266 0.000 2.080 123 R HA -0.086 4.254 4.340 0.000 0.000 0.236 123 R C 2.790 179.128 176.300 0.064 0.000 1.137 123 R CA 1.765 57.923 56.100 0.097 0.000 0.943 123 R CB -0.499 29.832 30.300 0.052 0.000 0.846 123 R HN 0.279 nan 8.270 nan 0.000 0.431 124 Q N -0.110 119.743 119.800 0.088 0.000 2.014 124 Q HA -0.135 4.205 4.340 0.000 0.000 0.207 124 Q C 2.092 178.134 176.000 0.070 0.000 0.993 124 Q CA 2.255 58.108 55.803 0.083 0.000 0.850 124 Q CB -0.705 28.091 28.738 0.098 0.000 0.916 124 Q HN 0.494 nan 8.270 nan 0.000 0.417 125 V N -3.274 116.679 119.914 0.065 0.000 3.380 125 V HA 0.287 4.407 4.120 0.000 0.000 0.268 125 V C 1.169 177.287 176.094 0.039 0.000 1.168 125 V CA 1.115 63.443 62.300 0.047 0.000 1.156 125 V CB -0.413 31.429 31.823 0.032 0.000 0.785 125 V HN 0.467 nan 8.190 nan 0.000 0.487 126 G N -0.240 108.588 108.800 0.046 0.000 2.141 126 G HA2 -0.168 3.792 3.960 0.000 0.000 0.195 126 G HA3 -0.168 3.792 3.960 0.000 0.000 0.195 126 G C -0.119 174.807 174.900 0.043 0.000 1.012 126 G CA -0.156 44.962 45.100 0.031 0.000 0.696 126 G HN 0.739 nan 8.290 nan 0.000 0.508 127 V N 2.097 122.065 119.914 0.089 0.000 2.415 127 V HA 0.231 4.351 4.120 0.000 0.000 0.267 127 V C 0.251 176.421 176.094 0.126 0.000 1.042 127 V CA -0.376 61.978 62.300 0.091 0.000 1.000 127 V CB 1.243 33.115 31.823 0.081 0.000 1.015 127 V HN 0.283 nan 8.190 nan 0.000 0.478 128 P HA -0.061 nan 4.420 nan 0.000 0.219 128 P C -0.272 176.710 177.300 -0.530 0.000 1.150 128 P CA 1.171 64.085 63.100 -0.309 0.000 0.814 128 P CB 0.289 31.700 31.700 -0.481 0.000 0.787 129 Y N -1.133 119.277 120.300 0.183 0.000 2.545 129 Y HA 0.586 5.136 4.550 0.000 0.000 0.348 129 Y C 0.342 176.279 175.900 0.062 0.000 1.002 129 Y CA -1.098 57.109 58.100 0.179 0.000 1.039 129 Y CB 1.933 40.479 38.460 0.143 0.000 1.271 129 Y HN -0.312 nan 8.280 nan 0.000 0.467 130 I N 3.632 124.322 120.570 0.200 0.000 2.571 130 I HA 0.429 4.599 4.170 0.000 0.000 0.289 130 I C -1.117 174.977 176.117 -0.038 0.000 1.115 130 I CA -0.548 60.718 61.300 -0.058 0.000 1.045 130 I CB 2.048 39.800 38.000 -0.413 0.000 1.238 130 I HN 0.459 nan 8.210 nan 0.000 0.424 131 I N 5.861 126.386 120.570 -0.076 0.000 2.562 131 I HA 0.512 4.682 4.170 0.000 0.000 0.301 131 I C -0.585 175.449 176.117 -0.138 0.000 1.003 131 I CA -0.977 60.212 61.300 -0.185 0.000 1.127 131 I CB 2.336 40.263 38.000 -0.121 0.000 1.304 131 I HN 0.151 nan 8.210 nan 0.000 0.446 132 V N 5.154 124.974 119.914 -0.156 0.000 2.628 132 V HA 0.381 4.501 4.120 0.000 0.000 0.306 132 V C -0.966 175.158 176.094 0.051 0.000 1.045 132 V CA -0.677 61.583 62.300 -0.066 0.000 0.905 132 V CB 1.954 33.719 31.823 -0.097 0.000 0.997 132 V HN 0.423 nan 8.190 nan 0.000 0.436 133 F N 4.955 124.851 119.950 -0.090 0.000 2.434 133 F HA 0.567 5.094 4.527 0.000 0.000 0.355 133 F C -0.435 175.333 175.800 -0.052 0.000 1.115 133 F CA -0.925 57.041 58.000 -0.057 0.000 1.010 133 F CB 1.096 40.073 39.000 -0.040 0.000 1.234 133 F HN 0.318 nan 8.300 nan 0.000 0.439 134 L N 5.963 126.966 121.223 -0.366 0.000 2.385 134 L HA 0.181 4.521 4.340 0.000 0.000 0.281 134 L C 0.054 176.546 176.870 -0.631 0.000 1.106 134 L CA -0.092 54.536 54.840 -0.354 0.000 0.856 134 L CB 0.185 42.108 42.059 -0.227 0.000 1.186 134 L HN 0.613 nan 8.230 nan 0.000 0.453 135 N N 2.920 121.339 118.700 -0.467 0.000 2.476 135 N HA 0.251 4.991 4.740 0.000 0.000 0.276 135 N C -0.174 175.155 175.510 -0.301 0.000 1.204 135 N CA -0.439 52.335 53.050 -0.460 0.000 0.974 135 N CB 0.841 39.203 38.487 -0.209 0.000 1.204 135 N HN 0.367 nan 8.380 nan 0.000 0.543 136 K N -0.343 119.881 120.400 -0.293 0.000 3.129 136 K HA -0.195 4.125 4.320 0.000 0.000 0.273 136 K C 0.202 176.662 176.600 -0.234 0.000 1.123 136 K CA 0.371 56.513 56.287 -0.242 0.000 0.800 136 K CB -2.195 30.213 32.500 -0.154 0.000 1.238 136 K HN 0.460 nan 8.250 nan 0.000 0.492 137 C N 1.489 120.610 119.300 -0.298 0.000 2.491 137 C HA -0.056 4.404 4.460 0.000 0.000 0.277 137 C C 1.960 176.904 174.990 -0.077 0.000 1.455 137 C CA 0.817 59.751 59.018 -0.140 0.000 1.758 137 C CB -0.721 27.005 27.740 -0.023 0.000 1.745 137 C HN 0.600 nan 8.230 nan 0.000 0.558 138 D N -0.392 119.834 120.400 -0.290 0.000 2.363 138 D HA -0.063 4.577 4.640 0.000 0.000 0.226 138 D C 1.507 177.785 176.300 -0.037 0.000 1.020 138 D CA 0.520 54.443 54.000 -0.127 0.000 0.892 138 D CB -0.096 40.486 40.800 -0.365 0.000 0.900 138 D HN 0.355 nan 8.370 nan 0.000 0.531 139 M N 0.098 119.664 119.600 -0.057 0.000 2.800 139 M HA 0.124 4.604 4.480 0.000 0.000 0.257 139 M C 0.381 176.677 176.300 -0.007 0.000 1.309 139 M CA 0.398 55.678 55.300 -0.034 0.000 1.202 139 M CB 0.902 33.467 32.600 -0.057 0.000 1.273 139 M HN -0.248 nan 8.290 nan 0.000 0.528 140 V N 1.847 121.758 119.914 -0.005 0.000 2.904 140 V HA 0.232 4.352 4.120 0.000 0.000 0.305 140 V C -0.141 175.974 176.094 0.036 0.000 1.067 140 V CA -0.230 62.074 62.300 0.007 0.000 1.044 140 V CB 1.155 32.975 31.823 -0.005 0.000 1.050 140 V HN 0.574 nan 8.190 nan 0.000 0.475 141 D N 0.411 120.827 120.400 0.027 0.000 3.120 141 D HA 0.068 4.708 4.640 0.000 0.000 0.331 141 D C -0.729 175.582 176.300 0.018 0.000 1.595 141 D CA -0.197 53.823 54.000 0.033 0.000 0.771 141 D CB 0.506 41.327 40.800 0.035 0.000 1.274 141 D HN 0.523 nan 8.370 nan 0.000 0.503 142 D N 1.220 121.629 120.400 0.014 0.000 2.389 142 D HA 0.113 4.753 4.640 0.000 0.000 0.256 142 D C 0.956 177.259 176.300 0.005 0.000 1.239 142 D CA -0.312 53.692 54.000 0.007 0.000 0.925 142 D CB 1.850 42.651 40.800 0.003 0.000 1.145 142 D HN -0.089 nan 8.370 nan 0.000 0.542 143 E N 2.235 122.438 120.200 0.006 0.000 2.187 143 E HA -0.245 4.105 4.350 0.000 0.000 0.199 143 E C 1.441 178.042 176.600 0.000 0.000 1.004 143 E CA 1.509 57.912 56.400 0.004 0.000 0.813 143 E CB 0.222 29.923 29.700 0.002 0.000 0.736 143 E HN 0.698 nan 8.360 nan 0.000 0.468 144 E N -0.119 120.081 120.200 -0.000 0.000 2.031 144 E HA -0.215 4.135 4.350 0.000 0.000 0.193 144 E C 2.062 178.659 176.600 -0.004 0.000 0.994 144 E CA 1.354 57.753 56.400 -0.002 0.000 0.800 144 E CB -0.178 29.521 29.700 -0.001 0.000 0.752 144 E HN 0.312 nan 8.360 nan 0.000 0.447 145 L N 0.798 122.018 121.223 -0.005 0.000 2.012 145 L HA -0.244 4.096 4.340 0.000 0.000 0.210 145 L C 2.738 179.600 176.870 -0.012 0.000 1.073 145 L CA 1.070 55.905 54.840 -0.008 0.000 0.748 145 L CB -0.615 41.439 42.059 -0.009 0.000 0.891 145 L HN 0.289 nan 8.230 nan 0.000 0.431 146 L N -0.402 120.815 121.223 -0.011 0.000 1.989 146 L HA -0.228 4.112 4.340 0.000 0.000 0.211 146 L C 2.593 179.453 176.870 -0.017 0.000 1.071 146 L CA 1.514 56.344 54.840 -0.017 0.000 0.749 146 L CB -0.728 41.325 42.059 -0.010 0.000 0.890 146 L HN 0.328 nan 8.230 nan 0.000 0.431 147 E N 0.196 120.390 120.200 -0.010 0.000 2.171 147 E HA -0.231 4.119 4.350 0.000 0.000 0.197 147 E C 2.299 178.893 176.600 -0.010 0.000 0.997 147 E CA 1.101 57.496 56.400 -0.009 0.000 0.810 147 E CB -0.161 29.536 29.700 -0.005 0.000 0.738 147 E HN 0.508 nan 8.360 nan 0.000 0.467 148 L N 0.270 121.487 121.223 -0.010 0.000 2.005 148 L HA -0.161 4.179 4.340 0.000 0.000 0.207 148 L C 2.533 179.396 176.870 -0.012 0.000 1.072 148 L CA 0.759 55.593 54.840 -0.009 0.000 0.744 148 L CB -0.632 41.422 42.059 -0.008 0.000 0.895 148 L HN 0.030 nan 8.230 nan 0.000 0.433 149 V N -0.013 119.889 119.914 -0.018 0.000 2.287 149 V HA -0.292 3.828 4.120 0.000 0.000 0.248 149 V C 2.433 178.512 176.094 -0.025 0.000 1.053 149 V CA 1.879 64.164 62.300 -0.024 0.000 1.027 149 V CB -0.696 31.105 31.823 -0.036 0.000 0.646 149 V HN 0.459 nan 8.190 nan 0.000 0.447 150 E N -0.320 119.864 120.200 -0.027 0.000 2.049 150 E HA -0.321 4.030 4.350 0.000 0.000 0.198 150 E C 2.186 178.777 176.600 -0.016 0.000 1.007 150 E CA 1.958 58.341 56.400 -0.028 0.000 0.809 150 E CB -0.290 29.393 29.700 -0.028 0.000 0.749 150 E HN 0.582 nan 8.360 nan 0.000 0.450 151 M N 0.981 120.575 119.600 -0.009 0.000 2.080 151 M HA -0.239 4.241 4.480 0.000 0.000 0.260 151 M C 1.998 178.301 176.300 0.005 0.000 1.068 151 M CA 1.673 56.973 55.300 -0.001 0.000 1.109 151 M CB -0.021 32.579 32.600 -0.000 0.000 1.342 151 M HN 0.049 nan 8.290 nan 0.000 0.405 152 E N -0.510 119.691 120.200 0.001 0.000 2.023 152 E HA -0.224 4.126 4.350 0.000 0.000 0.196 152 E C 1.923 178.533 176.600 0.015 0.000 1.003 152 E CA 1.981 58.385 56.400 0.008 0.000 0.809 152 E CB -0.474 29.226 29.700 0.001 0.000 0.755 152 E HN 0.426 nan 8.360 nan 0.000 0.449 153 V N 1.657 121.573 119.914 0.003 0.000 2.282 153 V HA -0.304 3.816 4.120 0.000 0.000 0.249 153 V C 2.349 178.456 176.094 0.022 0.000 1.057 153 V CA 2.035 64.337 62.300 0.003 0.000 1.032 153 V CB -0.660 31.149 31.823 -0.024 0.000 0.645 153 V HN 0.244 nan 8.190 nan 0.000 0.447 154 R N -0.218 120.290 120.500 0.014 0.000 2.105 154 R HA -0.224 4.116 4.340 0.000 0.000 0.239 154 R C 2.310 178.644 176.300 0.056 0.000 1.135 154 R CA 1.882 57.999 56.100 0.028 0.000 0.967 154 R CB -0.356 29.954 30.300 0.015 0.000 0.861 154 R HN 0.615 nan 8.270 nan 0.000 0.442 155 E N 0.533 120.762 120.200 0.048 0.000 2.047 155 E HA -0.167 4.183 4.350 0.000 0.000 0.191 155 E C 1.882 178.535 176.600 0.089 0.000 0.987 155 E CA 0.680 57.112 56.400 0.054 0.000 0.799 155 E CB -0.070 29.651 29.700 0.036 0.000 0.752 155 E HN 0.038 nan 8.360 nan 0.000 0.449 156 L N 0.996 122.281 121.223 0.104 0.000 2.043 156 L HA -0.205 4.135 4.340 0.000 0.000 0.212 156 L C 1.898 178.940 176.870 0.285 0.000 1.075 156 L CA 1.645 56.592 54.840 0.179 0.000 0.752 156 L CB -0.585 41.549 42.059 0.124 0.000 0.891 156 L HN 0.190 nan 8.230 nan 0.000 0.432 157 L N -1.467 119.880 121.223 0.207 0.000 2.027 157 L HA -0.186 4.154 4.340 0.000 0.000 0.206 157 L C 2.442 179.516 176.870 0.340 0.000 1.074 157 L CA 1.361 56.371 54.840 0.284 0.000 0.745 157 L CB -0.636 41.525 42.059 0.170 0.000 0.898 157 L HN 0.192 nan 8.230 nan 0.000 0.433 158 S N -0.600 115.222 115.700 0.203 0.000 2.383 158 S HA -0.248 4.222 4.470 0.000 0.000 0.229 158 S C 1.884 176.535 174.600 0.084 0.000 1.030 158 S CA 1.196 59.476 58.200 0.134 0.000 1.002 158 S CB -0.266 62.982 63.200 0.080 0.000 0.829 158 S HN 0.446 nan 8.310 nan 0.000 0.467 159 Q N -0.528 119.313 119.800 0.068 0.000 2.181 159 Q HA -0.134 4.207 4.340 0.000 0.000 0.205 159 Q C 0.438 176.255 176.000 -0.305 0.000 0.980 159 Q CA 1.280 56.996 55.803 -0.144 0.000 0.862 159 Q CB -0.182 28.416 28.738 -0.232 0.000 0.905 159 Q HN 0.677 nan 8.270 nan 0.000 0.429 160 Y N -0.105 120.241 120.300 0.076 0.000 2.708 160 Y HA 0.128 4.678 4.550 0.000 0.000 0.287 160 Y C -0.346 175.476 175.900 -0.130 0.000 1.145 160 Y CA -0.383 57.734 58.100 0.029 0.000 1.249 160 Y CB 0.364 38.900 38.460 0.127 0.000 1.152 160 Y HN 0.054 nan 8.280 nan 0.000 0.532 161 D N -1.194 119.202 120.400 -0.007 0.000 3.090 161 D HA -0.211 4.429 4.640 0.000 0.000 0.215 161 D C -0.670 175.520 176.300 -0.184 0.000 1.140 161 D CA 0.716 54.644 54.000 -0.119 0.000 0.937 161 D CB -1.498 39.190 40.800 -0.186 0.000 1.108 161 D HN 0.228 nan 8.370 nan 0.000 0.420 162 F N 0.723 120.727 119.950 0.091 0.000 2.399 162 F HA 0.318 4.845 4.527 0.000 0.000 0.334 162 F C -1.463 174.388 175.800 0.085 0.000 1.097 162 F CA -2.220 55.830 58.000 0.083 0.000 1.076 162 F CB 0.651 39.705 39.000 0.091 0.000 1.162 162 F HN -0.302 nan 8.300 nan 0.000 0.495 163 P HA 0.013 nan 4.420 nan 0.000 0.245 163 P C 0.954 178.358 177.300 0.174 0.000 1.670 163 P CA 0.376 63.597 63.100 0.201 0.000 1.146 163 P CB -0.263 31.567 31.700 0.216 0.000 1.954 164 G N 2.051 110.942 108.800 0.152 0.000 2.532 164 G HA2 -0.253 3.707 3.960 0.000 0.000 0.222 164 G HA3 -0.253 3.707 3.960 0.000 0.000 0.222 164 G C 1.096 176.032 174.900 0.060 0.000 1.102 164 G CA 0.526 45.687 45.100 0.101 0.000 0.742 164 G HN 0.288 nan 8.290 nan 0.000 0.577 165 D N 0.546 120.986 120.400 0.066 0.000 2.201 165 D HA -0.032 4.608 4.640 0.000 0.000 0.209 165 D C 1.493 177.818 176.300 0.042 0.000 0.961 165 D CA 0.645 54.672 54.000 0.046 0.000 0.861 165 D CB -0.106 40.723 40.800 0.048 0.000 0.997 165 D HN 0.168 nan 8.370 nan 0.000 0.486 166 D N 0.549 120.995 120.400 0.077 0.000 2.349 166 D HA -0.013 4.627 4.640 0.000 0.000 0.224 166 D C 0.229 176.553 176.300 0.040 0.000 1.029 166 D CA 0.348 54.404 54.000 0.093 0.000 0.879 166 D CB 0.007 40.909 40.800 0.170 0.000 0.906 166 D HN -0.016 nan 8.370 nan 0.000 0.528 167 T N 2.990 117.537 114.554 -0.012 0.000 2.853 167 T HA 0.181 4.531 4.350 0.000 0.000 0.298 167 T C -2.360 172.129 174.700 -0.351 0.000 0.978 167 T CA -0.987 61.005 62.100 -0.180 0.000 1.152 167 T CB 1.282 70.096 68.868 -0.089 0.000 0.914 167 T HN -0.064 nan 8.240 nan 0.000 0.539 168 P HA 0.364 nan 4.420 nan 0.000 0.276 168 P C -0.685 176.271 177.300 -0.574 0.000 1.230 168 P CA -0.202 62.398 63.100 -0.833 0.000 0.776 168 P CB 0.481 31.218 31.700 -1.606 0.000 0.888 169 I N 2.634 122.964 120.570 -0.401 0.000 2.468 169 I HA 0.269 4.439 4.170 0.000 0.000 0.285 169 I C -0.575 175.484 176.117 -0.097 0.000 1.039 169 I CA -1.038 60.139 61.300 -0.204 0.000 1.074 169 I CB 2.110 40.032 38.000 -0.130 0.000 1.228 169 I HN -0.040 nan 8.210 nan 0.000 0.436 170 V N 6.564 126.492 119.914 0.024 0.000 2.472 170 V HA 0.449 4.569 4.120 0.000 0.000 0.290 170 V C 0.202 176.333 176.094 0.063 0.000 1.037 170 V CA -0.715 61.690 62.300 0.175 0.000 0.908 170 V CB 1.790 33.864 31.823 0.419 0.000 0.985 170 V HN 0.647 nan 8.190 nan 0.000 0.454 171 R N 3.138 123.669 120.500 0.052 0.000 2.229 171 R HA 0.702 5.043 4.340 0.000 0.000 0.332 171 R C 0.225 176.563 176.300 0.063 0.000 0.989 171 R CA -0.200 55.877 56.100 -0.039 0.000 0.842 171 R CB 1.569 31.895 30.300 0.043 0.000 1.119 171 R HN 0.935 nan 8.270 nan 0.000 0.456 172 G N 0.087 108.733 108.800 -0.255 0.000 2.782 172 G HA2 0.390 4.350 3.960 0.000 0.000 0.304 172 G HA3 0.390 4.350 3.960 0.000 0.000 0.304 172 G C -1.439 173.181 174.900 -0.467 0.000 1.315 172 G CA -0.426 44.680 45.100 0.010 0.000 0.791 172 G HN 0.346 nan 8.290 nan 0.000 0.519 173 S N -1.156 114.289 115.700 -0.424 0.000 2.737 173 S HA 0.550 5.020 4.470 0.000 0.000 0.269 173 S C 0.942 175.422 174.600 -0.202 0.000 1.150 173 S CA 0.712 58.545 58.200 -0.611 0.000 1.077 173 S CB 1.027 63.387 63.200 -1.399 0.000 1.075 173 S HN 1.685 nan 8.310 nan 0.000 0.476 174 A N 4.535 127.358 122.820 0.005 0.000 1.972 174 A HA 0.047 4.367 4.320 0.000 0.000 0.219 174 A C 1.869 179.426 177.584 -0.045 0.000 1.169 174 A CA 1.410 53.484 52.037 0.061 0.000 0.635 174 A CB -0.599 18.465 19.000 0.107 0.000 0.810 174 A HN 0.848 nan 8.150 nan 0.000 0.446 175 L N -0.324 120.833 121.223 -0.110 0.000 1.973 175 L HA -0.103 4.237 4.340 0.000 0.000 0.208 175 L C 2.181 178.985 176.870 -0.110 0.000 1.073 175 L CA 2.087 56.863 54.840 -0.106 0.000 0.746 175 L CB -0.673 41.311 42.059 -0.125 0.000 0.891 175 L HN 0.138 nan 8.230 nan 0.000 0.433 176 K N 0.082 120.358 120.400 -0.207 0.000 2.044 176 K HA -0.114 4.206 4.320 0.000 0.000 0.210 176 K C 2.119 178.724 176.600 0.009 0.000 1.049 176 K CA 1.583 57.791 56.287 -0.132 0.000 0.927 176 K CB -1.095 31.193 32.500 -0.352 0.000 0.713 176 K HN 0.478 nan 8.250 nan 0.000 0.443 177 A N 1.133 123.965 122.820 0.020 0.000 1.948 177 A HA -0.177 4.143 4.320 0.000 0.000 0.220 177 A C 2.201 179.806 177.584 0.035 0.000 1.177 177 A CA 1.439 53.531 52.037 0.092 0.000 0.636 177 A CB -0.549 18.506 19.000 0.093 0.000 0.815 177 A HN 0.219 nan 8.150 nan 0.000 0.449 178 L N -0.035 121.187 121.223 -0.001 0.000 2.141 178 L HA -0.068 4.272 4.340 0.000 0.000 0.209 178 L C 2.029 178.898 176.870 -0.002 0.000 1.094 178 L CA 1.983 56.816 54.840 -0.013 0.000 0.763 178 L CB -0.548 41.495 42.059 -0.026 0.000 0.908 178 L HN 0.508 nan 8.230 nan 0.000 0.437 179 E N -1.221 118.982 120.200 0.006 0.000 2.358 179 E HA 0.075 4.425 4.350 0.000 0.000 0.195 179 E C 1.486 178.103 176.600 0.029 0.000 1.010 179 E CA 0.624 57.032 56.400 0.014 0.000 0.856 179 E CB -0.020 29.688 29.700 0.014 0.000 0.795 179 E HN 0.616 nan 8.360 nan 0.000 0.504 180 G N 1.698 110.523 108.800 0.042 0.000 2.253 180 G HA2 -0.230 3.730 3.960 0.000 0.000 0.209 180 G HA3 -0.230 3.730 3.960 0.000 0.000 0.209 180 G C 0.069 175.011 174.900 0.069 0.000 0.997 180 G CA -0.075 45.052 45.100 0.045 0.000 0.640 180 G HN 0.288 nan 8.290 nan 0.000 0.496 181 D N 1.716 122.180 120.400 0.107 0.000 2.455 181 D HA 0.431 5.072 4.640 0.000 0.000 0.265 181 D C 1.678 178.061 176.300 0.138 0.000 1.284 181 D CA 0.836 54.922 54.000 0.144 0.000 0.944 181 D CB 0.662 41.623 40.800 0.269 0.000 1.121 181 D HN 0.597 nan 8.370 nan 0.000 0.525 182 A N 4.496 127.357 122.820 0.068 0.000 2.070 182 A HA -0.178 4.143 4.320 0.000 0.000 0.220 182 A C 1.942 179.534 177.584 0.013 0.000 1.159 182 A CA 1.089 53.151 52.037 0.041 0.000 0.656 182 A CB -0.314 18.694 19.000 0.013 0.000 0.800 182 A HN 0.729 nan 8.150 nan 0.000 0.453 183 E N -1.264 118.909 120.200 -0.044 0.000 2.204 183 E HA -0.197 4.153 4.350 0.000 0.000 0.194 183 E C 1.542 178.016 176.600 -0.210 0.000 0.989 183 E CA 1.096 57.382 56.400 -0.190 0.000 0.824 183 E CB -0.113 29.392 29.700 -0.326 0.000 0.756 183 E HN 0.885 nan 8.360 nan 0.000 0.477 184 W N 0.660 121.970 121.300 0.017 0.000 2.704 184 W HA 0.090 4.750 4.660 0.000 0.000 0.266 184 W C 2.099 178.640 176.519 0.037 0.000 1.266 184 W CA -0.163 57.202 57.345 0.033 0.000 1.377 184 W CB 0.368 29.847 29.460 0.032 0.000 1.082 184 W HN 0.041 nan 8.180 nan 0.000 0.608 185 E N 0.643 120.983 120.200 0.234 0.000 2.204 185 E HA -0.194 4.156 4.350 0.000 0.000 0.195 185 E C 2.258 178.912 176.600 0.090 0.000 0.990 185 E CA 1.080 57.555 56.400 0.125 0.000 0.821 185 E CB -0.286 29.455 29.700 0.069 0.000 0.750 185 E HN 0.251 nan 8.360 nan 0.000 0.477 186 A N 2.214 125.082 122.820 0.081 0.000 1.883 186 A HA -0.232 4.088 4.320 0.000 0.000 0.217 186 A C 1.982 179.614 177.584 0.078 0.000 1.186 186 A CA 1.418 53.481 52.037 0.044 0.000 0.624 186 A CB -0.227 18.775 19.000 0.004 0.000 0.822 186 A HN 0.002 nan 8.150 nan 0.000 0.444 187 K N -0.110 120.388 120.400 0.163 0.000 2.147 187 K HA -0.073 4.247 4.320 0.000 0.000 0.205 187 K C 1.764 178.470 176.600 0.177 0.000 1.049 187 K CA 0.930 57.358 56.287 0.236 0.000 0.936 187 K CB -0.685 32.067 32.500 0.419 0.000 0.722 187 K HN 0.475 nan 8.250 nan 0.000 0.446 188 I N 1.395 122.026 120.570 0.102 0.000 2.226 188 I HA -0.198 3.972 4.170 0.000 0.000 0.245 188 I C 2.354 178.429 176.117 -0.070 0.000 1.100 188 I CA 1.054 62.319 61.300 -0.058 0.000 1.374 188 I CB -1.098 36.853 38.000 -0.081 0.000 1.057 188 I HN 0.056 nan 8.210 nan 0.000 0.413 189 L N 0.143 121.348 121.223 -0.030 0.000 2.083 189 L HA -0.203 4.137 4.340 0.000 0.000 0.209 189 L C 2.546 179.384 176.870 -0.053 0.000 1.083 189 L CA 1.244 56.056 54.840 -0.046 0.000 0.752 189 L CB -0.513 41.528 42.059 -0.031 0.000 0.899 189 L HN 0.319 nan 8.230 nan 0.000 0.433 190 E N 0.396 120.586 120.200 -0.017 0.000 2.077 190 E HA -0.271 4.079 4.350 0.000 0.000 0.193 190 E C 2.203 178.804 176.600 0.002 0.000 0.989 190 E CA 1.158 57.537 56.400 -0.035 0.000 0.800 190 E CB 0.009 29.759 29.700 0.083 0.000 0.746 190 E HN 0.272 nan 8.360 nan 0.000 0.452 191 L N 0.879 122.156 121.223 0.090 0.000 2.017 191 L HA -0.123 4.217 4.340 0.000 0.000 0.208 191 L C 2.238 179.129 176.870 0.034 0.000 1.073 191 L CA 2.271 57.184 54.840 0.122 0.000 0.745 191 L CB -0.767 41.228 42.059 -0.108 0.000 0.894 191 L HN 0.123 nan 8.230 nan 0.000 0.432 192 A N -0.519 122.260 122.820 -0.068 0.000 1.933 192 A HA -0.083 4.237 4.320 0.000 0.000 0.218 192 A C 2.342 179.900 177.584 -0.044 0.000 1.175 192 A CA 1.552 53.537 52.037 -0.086 0.000 0.628 192 A CB -1.595 17.348 19.000 -0.095 0.000 0.814 192 A HN 0.554 nan 8.150 nan 0.000 0.444 193 G N -1.244 107.492 108.800 -0.107 0.000 2.418 193 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 193 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 193 G C 1.298 176.098 174.900 -0.168 0.000 1.158 193 G CA 1.097 46.089 45.100 -0.180 0.000 0.771 193 G HN 0.416 nan 8.290 nan 0.000 0.545 194 F N 0.710 120.668 119.950 0.013 0.000 2.186 194 F HA 0.139 4.666 4.527 0.000 0.000 0.299 194 F C 2.608 178.450 175.800 0.070 0.000 1.090 194 F CA 0.417 58.435 58.000 0.031 0.000 1.307 194 F CB -0.422 38.561 39.000 -0.028 0.000 1.019 194 F HN 0.022 nan 8.300 nan 0.000 0.489 195 L N -0.477 120.861 121.223 0.192 0.000 2.046 195 L HA -0.238 4.102 4.340 0.000 0.000 0.208 195 L C 2.087 179.099 176.870 0.236 0.000 1.077 195 L CA 1.318 56.240 54.840 0.137 0.000 0.747 195 L CB -0.631 41.347 42.059 -0.134 0.000 0.896 195 L HN 0.039 nan 8.230 nan 0.000 0.432 196 D N -0.619 119.904 120.400 0.205 0.000 2.117 196 D HA -0.124 4.516 4.640 0.000 0.000 0.198 196 D C 2.391 178.763 176.300 0.120 0.000 0.982 196 D CA 1.723 55.838 54.000 0.192 0.000 0.828 196 D CB 0.045 40.923 40.800 0.130 0.000 0.967 196 D HN 0.358 nan 8.370 nan 0.000 0.464 197 S N -0.913 114.857 115.700 0.117 0.000 2.412 197 S HA -0.086 4.384 4.470 0.000 0.000 0.223 197 S C 2.146 176.829 174.600 0.138 0.000 1.048 197 S CA 0.060 58.324 58.200 0.107 0.000 0.954 197 S CB -0.698 62.559 63.200 0.095 0.000 0.840 197 S HN 0.215 nan 8.310 nan 0.000 0.503 198 Y N 2.367 122.711 120.300 0.073 0.000 2.220 198 Y HA 0.339 4.889 4.550 0.000 0.000 0.291 198 Y C 0.649 176.407 175.900 -0.236 0.000 1.129 198 Y CA 0.284 58.377 58.100 -0.011 0.000 1.161 198 Y CB -0.197 38.309 38.460 0.077 0.000 0.997 198 Y HN 0.180 nan 8.280 nan 0.000 0.522 199 I N 4.461 124.965 120.570 -0.109 0.000 2.379 199 I HA 0.149 4.319 4.170 0.000 0.000 0.290 199 I C -2.088 173.881 176.117 -0.246 0.000 1.063 199 I CA -1.958 59.150 61.300 -0.320 0.000 1.351 199 I CB 0.602 38.609 38.000 0.012 0.000 1.410 199 I HN 0.063 nan 8.210 nan 0.000 0.505 200 P HA 0.054 nan 4.420 nan 0.000 0.274 200 P C -0.391 176.879 177.300 -0.050 0.000 1.231 200 P CA -0.439 62.567 63.100 -0.157 0.000 0.790 200 P CB 0.689 32.305 31.700 -0.140 0.000 0.951 201 E N 2.829 123.014 120.200 -0.025 0.000 2.585 201 E HA 0.021 4.371 4.350 0.000 0.000 0.252 201 E C -1.464 175.142 176.600 0.011 0.000 0.981 201 E CA -1.181 55.212 56.400 -0.011 0.000 0.943 201 E CB -0.050 29.642 29.700 -0.013 0.000 0.923 201 E HN 0.315 nan 8.360 nan 0.000 0.486 202 P HA -0.009 nan 4.420 nan 0.000 0.271 202 P C -0.647 176.669 177.300 0.026 0.000 1.216 202 P CA -0.014 63.109 63.100 0.038 0.000 0.776 202 P CB 0.807 32.531 31.700 0.040 0.000 0.881 203 E N 2.609 122.829 120.200 0.033 0.000 2.384 203 E HA 0.022 4.372 4.350 0.000 0.000 0.266 203 E C 0.049 176.663 176.600 0.023 0.000 1.012 203 E CA -0.364 56.051 56.400 0.026 0.000 0.901 203 E CB 0.539 30.257 29.700 0.030 0.000 0.967 203 E HN 0.286 nan 8.360 nan 0.000 0.435 204 R N 2.287 122.799 120.500 0.019 0.000 2.641 204 R HA 0.146 4.486 4.340 0.000 0.000 0.269 204 R C 0.991 177.306 176.300 0.023 0.000 1.074 204 R CA 0.522 56.633 56.100 0.019 0.000 1.133 204 R CB 0.731 31.040 30.300 0.015 0.000 1.029 204 R HN 0.749 nan 8.270 nan 0.000 0.488 205 A N 4.409 127.243 122.820 0.024 0.000 1.892 205 A HA -0.196 4.124 4.320 0.000 0.000 0.218 205 A C 1.880 179.486 177.584 0.036 0.000 1.188 205 A CA 1.802 53.855 52.037 0.027 0.000 0.631 205 A CB -0.811 18.203 19.000 0.025 0.000 0.822 205 A HN 0.797 nan 8.150 nan 0.000 0.447 206 I N -1.692 118.901 120.570 0.038 0.000 2.567 206 I HA -0.150 4.020 4.170 0.000 0.000 0.257 206 I C 0.698 176.844 176.117 0.047 0.000 1.184 206 I CA 1.476 62.805 61.300 0.048 0.000 1.451 206 I CB -0.811 37.213 38.000 0.040 0.000 1.089 206 I HN 0.157 nan 8.210 nan 0.000 0.441 207 D N 1.490 121.912 120.400 0.037 0.000 2.348 207 D HA 0.085 4.725 4.640 0.000 0.000 0.211 207 D C 0.831 177.154 176.300 0.039 0.000 0.998 207 D CA 0.505 54.526 54.000 0.035 0.000 0.873 207 D CB 0.365 41.181 40.800 0.026 0.000 0.925 207 D HN 0.410 nan 8.370 nan 0.000 0.524 208 K N 1.153 121.579 120.400 0.042 0.000 2.107 208 K HA 0.285 4.605 4.320 0.000 0.000 0.251 208 K C -2.494 174.143 176.600 0.062 0.000 1.012 208 K CA -1.702 54.610 56.287 0.042 0.000 0.920 208 K CB 0.650 33.168 32.500 0.030 0.000 1.033 208 K HN -0.200 nan 8.250 nan 0.000 0.478 209 P HA -0.068 nan 4.420 nan 0.000 0.268 209 P C -0.576 176.799 177.300 0.125 0.000 1.205 209 P CA -0.062 63.092 63.100 0.091 0.000 0.771 209 P CB 0.246 31.985 31.700 0.065 0.000 0.858 210 F N 4.450 124.404 119.950 0.008 0.000 2.629 210 F HA 0.205 4.732 4.527 0.000 0.000 0.377 210 F C -0.358 175.446 175.800 0.007 0.000 1.101 210 F CA 0.595 58.600 58.000 0.008 0.000 1.301 210 F CB 0.068 39.073 39.000 0.008 0.000 1.062 210 F HN 0.087 nan 8.300 nan 0.000 0.583 211 L N 8.716 129.484 121.223 -0.758 0.000 2.543 211 L HA 0.522 4.862 4.340 0.000 0.000 0.265 211 L C -2.254 174.127 176.870 -0.815 0.000 0.945 211 L CA -0.791 53.663 54.840 -0.643 0.000 0.869 211 L CB 1.617 43.517 42.059 -0.266 0.000 1.294 211 L HN 0.771 nan 8.230 nan 0.000 0.405 212 L N 7.367 128.163 121.223 -0.711 0.000 2.446 212 L HA 0.674 5.014 4.340 0.000 0.000 0.268 212 L C -2.636 174.121 176.870 -0.188 0.000 0.975 212 L CA -1.022 53.569 54.840 -0.416 0.000 0.848 212 L CB 2.378 44.233 42.059 -0.341 0.000 1.225 212 L HN 0.374 nan 8.230 nan 0.000 0.410 213 P HA 0.300 nan 4.420 nan 0.000 0.282 213 P C -0.572 176.705 177.300 -0.038 0.000 1.274 213 P CA 0.059 63.117 63.100 -0.069 0.000 0.770 213 P CB 0.525 32.196 31.700 -0.048 0.000 0.867 214 I N 3.169 123.719 120.570 -0.034 0.000 2.581 214 I HA -0.001 4.169 4.170 0.000 0.000 0.285 214 I C 1.368 177.473 176.117 -0.020 0.000 1.129 214 I CA 0.630 61.918 61.300 -0.020 0.000 1.397 214 I CB 0.307 38.291 38.000 -0.028 0.000 1.399 214 I HN 0.448 nan 8.210 nan 0.000 0.537 215 E N 2.616 122.811 120.200 -0.008 0.000 2.307 215 E HA 0.044 4.394 4.350 0.000 0.000 0.195 215 E C -0.303 176.275 176.600 -0.037 0.000 0.975 215 E CA 0.388 56.787 56.400 -0.002 0.000 0.878 215 E CB 0.535 30.252 29.700 0.028 0.000 0.845 215 E HN 0.637 nan 8.360 nan 0.000 0.488 216 D N -1.608 118.743 120.400 -0.081 0.000 2.671 216 D HA 0.269 4.909 4.640 0.000 0.000 0.273 216 D C -1.778 174.332 176.300 -0.316 0.000 1.264 216 D CA -0.515 53.352 54.000 -0.222 0.000 0.788 216 D CB 2.075 42.727 40.800 -0.246 0.000 1.324 216 D HN -0.210 nan 8.370 nan 0.000 0.424 217 V N 1.095 120.676 119.914 -0.555 0.000 2.841 217 V HA 0.763 4.883 4.120 0.000 0.000 0.310 217 V C -0.958 174.683 176.094 -0.754 0.000 1.090 217 V CA -0.693 61.338 62.300 -0.448 0.000 0.930 217 V CB 1.752 33.442 31.823 -0.222 0.000 1.014 217 V HN 0.472 nan 8.190 nan 0.000 0.425 218 F N 0.637 120.587 119.950 -0.000 0.000 2.626 218 F HA 0.720 5.247 4.527 0.000 0.000 0.311 218 F C 0.129 175.926 175.800 -0.004 0.000 1.088 218 F CA -0.783 57.214 58.000 -0.005 0.000 0.949 218 F CB 2.348 41.342 39.000 -0.010 0.000 1.322 218 F HN 0.397 nan 8.300 nan 0.000 0.461 219 S N 2.419 118.250 115.700 0.217 0.000 2.745 219 S HA 0.690 5.160 4.470 0.000 0.000 0.283 219 S C -1.043 173.609 174.600 0.087 0.000 1.170 219 S CA -0.519 57.748 58.200 0.111 0.000 1.119 219 S CB -0.306 62.935 63.200 0.069 0.000 1.035 219 S HN 0.489 nan 8.310 nan 0.000 0.483 220 I N 2.213 122.820 120.570 0.061 0.000 2.428 220 I HA 0.551 4.721 4.170 0.000 0.000 0.296 220 I C 0.583 176.708 176.117 0.013 0.000 0.985 220 I CA -0.407 60.905 61.300 0.019 0.000 1.260 220 I CB 1.221 39.214 38.000 -0.012 0.000 1.389 220 I HN 0.382 nan 8.210 nan 0.000 0.484 221 S N 4.924 120.625 115.700 0.003 0.000 3.897 221 S HA 0.134 4.604 4.470 0.000 0.000 0.466 221 S C 1.490 176.091 174.600 0.002 0.000 1.095 221 S CA 1.016 59.217 58.200 0.002 0.000 1.179 221 S CB -0.968 62.229 63.200 -0.005 0.000 0.777 221 S HN 1.470 nan 8.310 nan 0.000 0.521 222 G N 3.839 112.642 108.800 0.005 0.000 2.228 222 G HA2 -0.376 3.585 3.960 0.000 0.000 0.270 222 G HA3 -0.376 3.585 3.960 0.000 0.000 0.270 222 G C 0.947 175.850 174.900 0.005 0.000 0.976 222 G CA 0.952 46.055 45.100 0.004 0.000 0.636 222 G HN 0.646 nan 8.290 nan 0.000 0.542 223 R N -0.321 120.184 120.500 0.007 0.000 2.195 223 R HA 0.493 4.833 4.340 0.000 0.000 0.197 223 R C 1.582 177.890 176.300 0.013 0.000 0.990 223 R CA 1.196 57.301 56.100 0.008 0.000 1.048 223 R CB 0.382 30.686 30.300 0.007 0.000 0.997 223 R HN 1.279 nan 8.270 nan 0.000 0.502 224 G N -0.570 108.241 108.800 0.018 0.000 2.270 224 G HA2 -0.139 3.821 3.960 0.000 0.000 0.268 224 G HA3 -0.139 3.821 3.960 0.000 0.000 0.268 224 G C -1.122 173.799 174.900 0.035 0.000 1.312 224 G CA -0.819 44.295 45.100 0.022 0.000 1.050 224 G HN 0.016 nan 8.290 nan 0.000 0.474 225 T N 0.570 115.145 114.554 0.034 0.000 2.799 225 T HA 0.585 4.935 4.350 0.000 0.000 0.286 225 T C -0.032 174.701 174.700 0.056 0.000 0.973 225 T CA -0.307 61.819 62.100 0.045 0.000 1.035 225 T CB 1.676 70.560 68.868 0.027 0.000 0.932 225 T HN 1.068 nan 8.240 nan 0.000 0.469 226 V N 3.991 123.959 119.914 0.090 0.000 2.409 226 V HA 0.523 4.643 4.120 0.000 0.000 0.291 226 V C 0.201 176.359 176.094 0.106 0.000 1.020 226 V CA -1.043 61.323 62.300 0.110 0.000 0.848 226 V CB 1.265 33.182 31.823 0.157 0.000 0.990 226 V HN 0.837 nan 8.190 nan 0.000 0.430 227 V N 2.009 121.969 119.914 0.077 0.000 2.472 227 V HA 0.924 5.045 4.120 0.000 0.000 0.290 227 V C 0.231 176.374 176.094 0.083 0.000 1.037 227 V CA -0.167 62.162 62.300 0.048 0.000 0.908 227 V CB 1.380 33.224 31.823 0.035 0.000 0.985 227 V HN 0.958 nan 8.190 nan 0.000 0.454 228 T N 0.989 115.586 114.554 0.072 0.000 2.950 228 T HA 0.997 5.347 4.350 0.000 0.000 0.288 228 T C 0.154 174.896 174.700 0.069 0.000 1.035 228 T CA -0.164 61.997 62.100 0.101 0.000 1.028 228 T CB 1.549 70.513 68.868 0.159 0.000 1.109 228 T HN 2.227 nan 8.240 nan 0.000 0.514 229 G N 0.275 109.121 108.800 0.077 0.000 2.337 229 G HA2 0.372 4.332 3.960 0.000 0.000 0.298 229 G HA3 0.372 4.332 3.960 0.000 0.000 0.298 229 G C -1.731 173.206 174.900 0.061 0.000 1.335 229 G CA -1.218 43.916 45.100 0.057 0.000 0.875 229 G HN 0.809 nan 8.290 nan 0.000 0.579 230 R N 0.096 120.622 120.500 0.043 0.000 2.265 230 R HA 0.556 4.896 4.340 0.000 0.000 0.319 230 R C 0.035 176.347 176.300 0.021 0.000 1.006 230 R CA -0.545 55.581 56.100 0.043 0.000 0.880 230 R CB 1.265 31.587 30.300 0.037 0.000 1.077 230 R HN 0.379 nan 8.270 nan 0.000 0.454 231 V N 5.203 125.146 119.914 0.049 0.000 2.450 231 V HA -0.063 4.057 4.120 0.000 0.000 0.281 231 V C 1.468 177.551 176.094 -0.017 0.000 1.019 231 V CA 0.577 62.890 62.300 0.022 0.000 1.062 231 V CB 1.008 32.930 31.823 0.165 0.000 0.979 231 V HN 0.922 nan 8.190 nan 0.000 0.477 232 E N 4.572 124.718 120.200 -0.090 0.000 2.072 232 E HA -0.035 4.315 4.350 0.000 0.000 0.190 232 E C 0.827 177.405 176.600 -0.037 0.000 0.982 232 E CA 0.801 57.165 56.400 -0.060 0.000 0.803 232 E CB 0.372 30.020 29.700 -0.086 0.000 0.755 232 E HN 0.810 nan 8.360 nan 0.000 0.453 233 R N -2.105 118.361 120.500 -0.057 0.000 2.692 233 R HA 0.504 4.844 4.340 0.000 0.000 0.269 233 R C 0.028 176.367 176.300 0.064 0.000 1.030 233 R CA -0.270 55.832 56.100 0.002 0.000 0.882 233 R CB 1.002 31.298 30.300 -0.006 0.000 1.250 233 R HN 0.101 nan 8.270 nan 0.000 0.465 234 G N 0.892 109.757 108.800 0.108 0.000 2.632 234 G HA2 -0.093 3.867 3.960 0.000 0.000 0.224 234 G HA3 -0.093 3.867 3.960 0.000 0.000 0.224 234 G C -0.897 174.141 174.900 0.229 0.000 1.341 234 G CA -0.172 45.033 45.100 0.175 0.000 0.880 234 G HN 0.700 nan 8.290 nan 0.000 0.566 235 I N -0.532 120.168 120.570 0.217 0.000 2.722 235 I HA 0.626 4.796 4.170 0.000 0.000 0.295 235 I C -0.803 175.235 176.117 -0.131 0.000 1.161 235 I CA -0.847 60.509 61.300 0.093 0.000 1.032 235 I CB 2.099 40.116 38.000 0.029 0.000 1.244 235 I HN 0.671 nan 8.210 nan 0.000 0.421 236 I N 5.209 125.582 120.570 -0.328 0.000 2.436 236 I HA 0.491 4.661 4.170 0.000 0.000 0.289 236 I C -0.947 174.996 176.117 -0.290 0.000 1.010 236 I CA -0.427 60.499 61.300 -0.624 0.000 1.098 236 I CB 1.159 38.427 38.000 -1.220 0.000 1.266 236 I HN 0.372 nan 8.210 nan 0.000 0.434 237 K N 5.101 125.370 120.400 -0.219 0.000 2.207 237 K HA 0.637 4.957 4.320 0.000 0.000 0.255 237 K C -1.070 175.464 176.600 -0.109 0.000 0.941 237 K CA -0.618 55.594 56.287 -0.125 0.000 0.825 237 K CB 1.982 34.431 32.500 -0.084 0.000 1.119 237 K HN 0.393 nan 8.250 nan 0.000 0.430 238 V N 2.987 122.857 119.914 -0.074 0.000 2.644 238 V HA 0.133 4.253 4.120 0.000 0.000 0.305 238 V C 1.487 177.550 176.094 -0.050 0.000 1.053 238 V CA 1.792 64.059 62.300 -0.056 0.000 1.186 238 V CB 0.106 31.909 31.823 -0.034 0.000 0.895 238 V HN 1.058 nan 8.190 nan 0.000 0.490 239 G N 3.171 111.943 108.800 -0.046 0.000 2.279 239 G HA2 -0.181 3.779 3.960 0.000 0.000 0.223 239 G HA3 -0.181 3.779 3.960 0.000 0.000 0.223 239 G C 0.070 174.944 174.900 -0.042 0.000 1.015 239 G CA 0.062 45.139 45.100 -0.037 0.000 0.621 239 G HN 0.692 nan 8.290 nan 0.000 0.506 240 E N 1.331 121.493 120.200 -0.063 0.000 2.398 240 E HA 0.386 4.736 4.350 0.000 0.000 0.263 240 E C 0.213 176.781 176.600 -0.054 0.000 1.046 240 E CA -0.041 56.319 56.400 -0.066 0.000 0.908 240 E CB 1.011 30.647 29.700 -0.107 0.000 0.963 240 E HN 0.527 nan 8.360 nan 0.000 0.431 241 E N 1.860 122.040 120.200 -0.033 0.000 2.283 241 E HA 0.284 4.634 4.350 0.000 0.000 0.278 241 E C -0.861 175.739 176.600 -0.001 0.000 1.027 241 E CA -0.670 55.722 56.400 -0.014 0.000 0.843 241 E CB 1.086 30.783 29.700 -0.005 0.000 1.062 241 E HN 0.333 nan 8.360 nan 0.000 0.401 242 V N 0.412 120.337 119.914 0.019 0.000 3.102 242 V HA 0.625 4.745 4.120 0.000 0.000 0.312 242 V C -0.835 175.293 176.094 0.056 0.000 1.135 242 V CA -0.891 61.446 62.300 0.061 0.000 1.022 242 V CB 1.891 33.773 31.823 0.098 0.000 1.056 242 V HN 0.767 nan 8.190 nan 0.000 0.436 243 E N 1.355 121.597 120.200 0.069 0.000 2.227 243 E HA 0.653 5.003 4.350 0.000 0.000 0.268 243 E C -1.416 175.207 176.600 0.039 0.000 0.907 243 E CA -0.822 55.602 56.400 0.040 0.000 0.786 243 E CB 2.844 32.561 29.700 0.028 0.000 1.191 243 E HN 0.693 nan 8.360 nan 0.000 0.411 244 I N 2.461 123.041 120.570 0.017 0.000 2.359 244 I HA 0.252 4.422 4.170 0.000 0.000 0.284 244 I C -0.422 175.687 176.117 -0.012 0.000 1.018 244 I CA -0.788 60.515 61.300 0.005 0.000 1.173 244 I CB 1.313 39.313 38.000 -0.001 0.000 1.326 244 I HN 0.150 nan 8.210 nan 0.000 0.462 245 V N 5.885 125.786 119.914 -0.021 0.000 2.715 245 V HA 1.041 5.161 4.120 0.000 0.000 0.310 245 V C 0.024 176.091 176.094 -0.047 0.000 1.054 245 V CA 0.156 62.437 62.300 -0.033 0.000 0.928 245 V CB 1.455 33.260 31.823 -0.031 0.000 1.007 245 V HN 1.025 nan 8.190 nan 0.000 0.437 246 G N 4.431 113.200 108.800 -0.051 0.000 2.576 246 G HA2 0.286 4.246 3.960 0.000 0.000 0.686 246 G HA3 0.286 4.246 3.960 0.000 0.000 0.686 246 G C -0.341 174.525 174.900 -0.057 0.000 1.242 246 G CA -0.345 44.719 45.100 -0.059 0.000 0.819 246 G HN 1.745 nan 8.290 nan 0.000 0.655 247 I N -1.502 119.038 120.570 -0.050 0.000 4.817 247 I HA -0.318 3.852 4.170 0.000 0.000 0.041 247 I C 1.880 177.959 176.117 -0.062 0.000 0.632 247 I CA 2.471 63.726 61.300 -0.075 0.000 0.510 247 I CB -2.083 35.835 38.000 -0.136 0.000 0.512 247 I HN 0.930 nan 8.210 nan 0.000 0.153 248 K N 1.150 121.509 120.400 -0.067 0.000 2.829 248 K HA 0.236 4.556 4.320 0.000 0.000 0.302 248 K C 0.522 177.100 176.600 -0.037 0.000 1.028 248 K CA -0.368 55.889 56.287 -0.049 0.000 1.054 248 K CB 0.169 32.640 32.500 -0.048 0.000 1.279 248 K HN 0.371 nan 8.250 nan 0.000 0.485 249 E N 0.846 121.027 120.200 -0.032 0.000 2.231 249 E HA 0.091 4.441 4.350 0.000 0.000 0.277 249 E C -1.059 175.523 176.600 -0.029 0.000 0.999 249 E CA -0.514 55.868 56.400 -0.030 0.000 0.827 249 E CB 1.144 30.829 29.700 -0.025 0.000 1.101 249 E HN 0.357 nan 8.360 nan 0.000 0.393 250 T N 3.813 118.349 114.554 -0.030 0.000 2.800 250 T HA -0.045 4.305 4.350 0.000 0.000 0.283 250 T C -0.099 174.591 174.700 -0.017 0.000 0.999 250 T CA 0.409 62.495 62.100 -0.025 0.000 1.176 250 T CB 0.144 68.997 68.868 -0.025 0.000 0.973 250 T HN 0.389 nan 8.240 nan 0.000 0.519 251 Q N 2.036 121.828 119.800 -0.013 0.000 2.301 251 Q HA 0.507 4.847 4.340 0.000 0.000 0.267 251 Q C -0.225 175.775 176.000 -0.001 0.000 1.035 251 Q CA -0.930 54.868 55.803 -0.008 0.000 0.856 251 Q CB 2.291 31.023 28.738 -0.010 0.000 1.337 251 Q HN 0.500 nan 8.270 nan 0.000 0.450 252 K N 0.586 120.986 120.400 0.001 0.000 2.208 252 K HA 0.706 5.026 4.320 0.000 0.000 0.247 252 K C -0.787 175.817 176.600 0.006 0.000 0.953 252 K CA -0.350 55.941 56.287 0.006 0.000 0.837 252 K CB 2.028 34.530 32.500 0.003 0.000 1.131 252 K HN 0.524 nan 8.250 nan 0.000 0.431 253 S N -0.177 115.529 115.700 0.010 0.000 2.703 253 S HA 0.456 4.926 4.470 0.000 0.000 0.273 253 S C -1.658 172.945 174.600 0.005 0.000 1.178 253 S CA -0.585 57.620 58.200 0.008 0.000 0.838 253 S CB 1.851 65.058 63.200 0.012 0.000 1.178 253 S HN 0.455 nan 8.310 nan 0.000 0.494 254 T N 1.285 115.840 114.554 0.001 0.000 2.861 254 T HA 0.431 4.781 4.350 0.000 0.000 0.287 254 T C -0.592 174.102 174.700 -0.011 0.000 1.003 254 T CA -0.307 61.788 62.100 -0.008 0.000 0.977 254 T CB 1.008 69.870 68.868 -0.009 0.000 0.996 254 T HN 0.783 nan 8.240 nan 0.000 0.448 255 C N 4.387 123.671 119.300 -0.026 0.000 2.555 255 C HA 0.428 4.888 4.460 0.000 0.000 0.385 255 C C 1.866 176.840 174.990 -0.026 0.000 1.296 255 C CA 0.036 59.034 59.018 -0.033 0.000 1.757 255 C CB -1.417 26.278 27.740 -0.075 0.000 2.445 255 C HN 1.040 nan 8.230 nan 0.000 0.571 256 T N 2.224 116.770 114.554 -0.013 0.000 3.134 256 T HA 0.525 4.875 4.350 0.000 0.000 0.260 256 T C 0.485 175.180 174.700 -0.008 0.000 1.027 256 T CA 0.359 62.453 62.100 -0.010 0.000 0.913 256 T CB -0.070 68.796 68.868 -0.003 0.000 1.046 256 T HN 1.559 nan 8.240 nan 0.000 0.553 257 G N -0.031 108.763 108.800 -0.011 0.000 2.361 257 G HA2 0.453 4.413 3.960 0.000 0.000 0.299 257 G HA3 0.453 4.413 3.960 0.000 0.000 0.299 257 G C -2.127 172.772 174.900 -0.002 0.000 1.544 257 G CA -0.618 44.479 45.100 -0.006 0.000 0.860 257 G HN 0.350 nan 8.290 nan 0.000 0.610 258 V N 1.250 121.165 119.914 0.002 0.000 2.524 258 V HA 0.666 4.786 4.120 0.000 0.000 0.297 258 V C -0.373 175.735 176.094 0.025 0.000 1.035 258 V CA -0.690 61.618 62.300 0.014 0.000 0.867 258 V CB 1.618 33.441 31.823 0.000 0.000 1.004 258 V HN 0.873 nan 8.190 nan 0.000 0.426 259 E N 5.061 125.283 120.200 0.037 0.000 2.277 259 E HA 0.656 5.006 4.350 0.000 0.000 0.266 259 E C -1.531 175.105 176.600 0.060 0.000 0.901 259 E CA -0.874 55.551 56.400 0.041 0.000 0.782 259 E CB 2.444 32.161 29.700 0.029 0.000 1.228 259 E HN 0.665 nan 8.360 nan 0.000 0.424 260 M N 4.955 124.603 119.600 0.079 0.000 2.197 260 M HA 0.216 4.696 4.480 0.000 0.000 0.226 260 M C -1.528 174.901 176.300 0.216 0.000 0.970 260 M CA -0.417 54.955 55.300 0.121 0.000 1.036 260 M CB 0.205 32.869 32.600 0.107 0.000 2.437 260 M HN 0.721 nan 8.290 nan 0.000 0.432 261 F N 3.691 123.642 119.950 0.002 0.000 2.890 261 F HA -0.323 4.204 4.527 0.000 0.000 0.333 261 F C 0.553 176.347 175.800 -0.010 0.000 1.012 261 F CA 1.619 59.614 58.000 -0.007 0.000 1.090 261 F CB -0.880 38.118 39.000 -0.003 0.000 1.281 261 F HN 0.940 nan 8.300 nan 0.000 0.786 262 R N -1.451 119.085 120.500 0.059 0.000 3.702 262 R HA -0.289 4.051 4.340 0.000 0.000 0.318 262 R C 0.285 176.629 176.300 0.073 0.000 0.704 262 R CA 2.188 58.317 56.100 0.048 0.000 1.693 262 R CB -0.993 29.343 30.300 0.059 0.000 1.795 262 R HN 0.563 nan 8.270 nan 0.000 0.489 263 K N 1.915 122.384 120.400 0.114 0.000 2.402 263 K HA 0.083 4.403 4.320 0.000 0.000 0.279 263 K C -0.302 176.331 176.600 0.055 0.000 1.082 263 K CA 0.172 56.505 56.287 0.076 0.000 1.080 263 K CB 0.181 32.727 32.500 0.076 0.000 0.899 263 K HN 0.003 nan 8.250 nan 0.000 0.469 264 L N 4.169 125.414 121.223 0.036 0.000 2.371 264 L HA 0.319 4.659 4.340 0.000 0.000 0.272 264 L C -0.006 176.877 176.870 0.022 0.000 1.124 264 L CA 0.075 54.931 54.840 0.027 0.000 0.816 264 L CB 0.574 42.643 42.059 0.017 0.000 1.129 264 L HN 0.474 nan 8.230 nan 0.000 0.448 265 L N 1.126 122.360 121.223 0.019 0.000 2.279 265 L HA 0.421 4.761 4.340 0.000 0.000 0.262 265 L C 0.197 177.068 176.870 0.002 0.000 1.019 265 L CA -0.698 54.149 54.840 0.013 0.000 0.823 265 L CB 1.847 43.918 42.059 0.019 0.000 1.358 265 L HN 0.609 nan 8.230 nan 0.000 0.432 266 D N -0.924 119.474 120.400 -0.003 0.000 2.201 266 D HA -0.022 4.618 4.640 0.000 0.000 0.209 266 D C -0.181 176.105 176.300 -0.025 0.000 0.961 266 D CA 0.496 54.489 54.000 -0.012 0.000 0.861 266 D CB 0.231 41.026 40.800 -0.010 0.000 0.997 266 D HN 0.576 nan 8.370 nan 0.000 0.486 267 E N -0.663 119.525 120.200 -0.021 0.000 2.408 267 E HA 0.630 4.980 4.350 0.000 0.000 0.275 267 E C -0.807 175.785 176.600 -0.013 0.000 0.935 267 E CA -1.512 54.867 56.400 -0.035 0.000 0.775 267 E CB 1.701 31.382 29.700 -0.032 0.000 1.277 267 E HN 0.014 nan 8.360 nan 0.000 0.455 268 G N 1.261 110.048 108.800 -0.021 0.000 2.416 268 G HA2 0.540 4.500 3.960 0.000 0.000 0.324 268 G HA3 0.540 4.500 3.960 0.000 0.000 0.324 268 G C -0.775 174.167 174.900 0.071 0.000 1.194 268 G CA -0.729 44.394 45.100 0.039 0.000 0.922 268 G HN 0.291 nan 8.290 nan 0.000 0.467 269 R N 1.043 121.593 120.500 0.083 0.000 2.732 269 R HA 0.619 4.959 4.340 0.000 0.000 0.278 269 R C 0.331 176.694 176.300 0.106 0.000 0.976 269 R CA -0.717 55.437 56.100 0.090 0.000 0.963 269 R CB 2.043 32.376 30.300 0.055 0.000 1.150 269 R HN 0.672 nan 8.270 nan 0.000 0.478 270 A N 0.859 123.742 122.820 0.105 0.000 2.580 270 A HA 0.289 4.609 4.320 0.000 0.000 0.244 270 A C 1.248 178.866 177.584 0.057 0.000 1.045 270 A CA 1.358 53.443 52.037 0.080 0.000 0.761 270 A CB -0.617 18.420 19.000 0.062 0.000 0.962 270 A HN 0.977 nan 8.150 nan 0.000 0.512 271 G N 1.758 110.587 108.800 0.049 0.000 2.254 271 G HA2 -0.193 3.767 3.960 0.000 0.000 0.225 271 G HA3 -0.193 3.767 3.960 0.000 0.000 0.225 271 G C 0.055 174.983 174.900 0.046 0.000 1.003 271 G CA 0.343 45.467 45.100 0.040 0.000 0.622 271 G HN 0.882 nan 8.290 nan 0.000 0.507 272 E N 1.463 121.699 120.200 0.059 0.000 2.301 272 E HA 0.373 4.723 4.350 0.000 0.000 0.275 272 E C -0.497 176.146 176.600 0.073 0.000 1.030 272 E CA -0.653 55.785 56.400 0.062 0.000 0.852 272 E CB 0.544 30.283 29.700 0.066 0.000 1.060 272 E HN 0.344 nan 8.360 nan 0.000 0.401 273 N N 2.827 121.570 118.700 0.072 0.000 2.469 273 N HA 0.131 4.871 4.740 0.000 0.000 0.239 273 N C -0.228 175.337 175.510 0.091 0.000 1.053 273 N CA -0.057 53.041 53.050 0.080 0.000 0.937 273 N CB 1.078 39.612 38.487 0.078 0.000 1.163 273 N HN 0.264 nan 8.380 nan 0.000 0.509 274 V N -0.980 118.993 119.914 0.098 0.000 3.182 274 V HA 0.973 5.093 4.120 0.000 0.000 0.311 274 V C 0.339 176.496 176.094 0.104 0.000 1.221 274 V CA -0.985 61.374 62.300 0.100 0.000 1.060 274 V CB 1.601 33.484 31.823 0.100 0.000 1.164 274 V HN 0.443 nan 8.190 nan 0.000 0.466 275 G N -0.193 108.664 108.800 0.095 0.000 2.609 275 G HA2 0.618 4.578 3.960 0.000 0.000 0.308 275 G HA3 0.618 4.578 3.960 0.000 0.000 0.308 275 G C -1.419 173.532 174.900 0.085 0.000 1.369 275 G CA -0.559 44.600 45.100 0.099 0.000 0.958 275 G HN 0.895 nan 8.290 nan 0.000 0.499 276 V N 3.164 123.133 119.914 0.092 0.000 2.398 276 V HA 0.387 4.507 4.120 0.000 0.000 0.286 276 V C -0.336 175.793 176.094 0.058 0.000 1.026 276 V CA -0.698 61.645 62.300 0.072 0.000 0.868 276 V CB 1.425 33.307 31.823 0.099 0.000 0.982 276 V HN 0.579 nan 8.190 nan 0.000 0.443 277 L N 6.301 127.547 121.223 0.038 0.000 2.276 277 L HA 0.481 4.821 4.340 0.000 0.000 0.286 277 L C -0.166 176.717 176.870 0.023 0.000 1.061 277 L CA 0.432 55.291 54.840 0.032 0.000 0.807 277 L CB 0.899 42.972 42.059 0.022 0.000 1.177 277 L HN 0.408 nan 8.230 nan 0.000 0.429 278 L N 3.314 124.552 121.223 0.025 0.000 2.334 278 L HA 0.540 4.880 4.340 0.000 0.000 0.276 278 L C 0.263 177.140 176.870 0.013 0.000 1.014 278 L CA -0.845 54.005 54.840 0.018 0.000 0.815 278 L CB 1.830 43.903 42.059 0.022 0.000 1.268 278 L HN 0.571 nan 8.230 nan 0.000 0.428 279 R N 1.864 122.369 120.500 0.007 0.000 2.316 279 R HA 0.271 4.611 4.340 0.000 0.000 0.314 279 R C 0.456 176.758 176.300 0.005 0.000 1.069 279 R CA 0.398 56.501 56.100 0.005 0.000 0.959 279 R CB 0.546 30.846 30.300 0.001 0.000 0.987 279 R HN 0.849 nan 8.270 nan 0.000 0.446 280 G N 4.713 113.516 108.800 0.005 0.000 2.195 280 G HA2 -0.245 3.716 3.960 0.000 0.000 0.256 280 G HA3 -0.245 3.716 3.960 0.000 0.000 0.256 280 G C -0.584 174.318 174.900 0.003 0.000 0.817 280 G CA 0.362 45.464 45.100 0.004 0.000 1.235 280 G HN 0.543 nan 8.290 nan 0.000 0.358 281 I N 0.422 120.994 120.570 0.004 0.000 2.675 281 I HA 0.327 4.497 4.170 0.000 0.000 0.284 281 I C -0.125 175.992 176.117 0.001 0.000 1.285 281 I CA -1.251 60.050 61.300 0.001 0.000 1.079 281 I CB 1.348 39.349 38.000 0.002 0.000 1.318 281 I HN 0.308 nan 8.210 nan 0.000 0.439 282 K N 5.375 125.774 120.400 -0.002 0.000 2.484 282 K HA 0.119 4.439 4.320 0.000 0.000 0.280 282 K C 1.281 177.877 176.600 -0.007 0.000 1.013 282 K CA 0.065 56.351 56.287 -0.002 0.000 1.029 282 K CB 0.417 32.915 32.500 -0.004 0.000 0.902 282 K HN 0.451 nan 8.250 nan 0.000 0.481 283 R N 2.066 122.564 120.500 -0.004 0.000 2.332 283 R HA -0.243 4.097 4.340 0.000 0.000 0.239 283 R C 0.253 176.536 176.300 -0.028 0.000 1.160 283 R CA 1.612 57.703 56.100 -0.015 0.000 1.020 283 R CB 0.204 30.502 30.300 -0.004 0.000 0.859 283 R HN 0.554 nan 8.270 nan 0.000 0.478 284 E N -0.239 119.948 120.200 -0.021 0.000 2.452 284 E HA 0.007 4.357 4.350 0.000 0.000 0.197 284 E C 0.762 177.345 176.600 -0.029 0.000 1.022 284 E CA 0.393 56.777 56.400 -0.026 0.000 0.890 284 E CB 0.457 30.146 29.700 -0.018 0.000 0.918 284 E HN 0.378 nan 8.360 nan 0.000 0.496 285 E N 0.047 120.232 120.200 -0.025 0.000 2.502 285 E HA 0.061 4.411 4.350 0.000 0.000 0.194 285 E C -0.079 176.501 176.600 -0.033 0.000 1.062 285 E CA 0.105 56.489 56.400 -0.027 0.000 0.867 285 E CB 0.325 30.014 29.700 -0.019 0.000 0.888 285 E HN 0.265 nan 8.360 nan 0.000 0.510 286 I N 2.190 122.737 120.570 -0.038 0.000 2.297 286 I HA 0.129 4.299 4.170 0.000 0.000 0.291 286 I C 0.087 176.171 176.117 -0.055 0.000 1.033 286 I CA -0.403 60.870 61.300 -0.045 0.000 1.253 286 I CB 0.845 38.816 38.000 -0.049 0.000 1.396 286 I HN -0.192 nan 8.210 nan 0.000 0.476 287 E N 5.774 125.938 120.200 -0.060 0.000 2.204 287 E HA 0.341 4.691 4.350 0.000 0.000 0.276 287 E C -0.198 176.363 176.600 -0.065 0.000 0.974 287 E CA -0.781 55.576 56.400 -0.070 0.000 0.815 287 E CB 1.161 30.805 29.700 -0.093 0.000 1.119 287 E HN 0.317 nan 8.360 nan 0.000 0.393 288 R N 0.978 121.442 120.500 -0.059 0.000 2.585 288 R HA 0.238 4.578 4.340 0.000 0.000 0.275 288 R C 0.712 176.984 176.300 -0.046 0.000 1.018 288 R CA 1.483 57.556 56.100 -0.045 0.000 1.072 288 R CB -0.024 30.261 30.300 -0.025 0.000 0.953 288 R HN 0.769 nan 8.270 nan 0.000 0.419 289 G N 2.089 110.862 108.800 -0.045 0.000 2.195 289 G HA2 -0.249 3.711 3.960 0.000 0.000 0.224 289 G HA3 -0.249 3.711 3.960 0.000 0.000 0.224 289 G C -0.053 174.814 174.900 -0.055 0.000 0.990 289 G CA -0.126 44.945 45.100 -0.049 0.000 0.639 289 G HN 0.591 nan 8.290 nan 0.000 0.514 290 Q N 0.019 119.786 119.800 -0.055 0.000 2.312 290 Q HA 0.619 4.959 4.340 0.000 0.000 0.236 290 Q C 0.349 176.318 176.000 -0.051 0.000 0.965 290 Q CA 0.023 55.794 55.803 -0.053 0.000 0.894 290 Q CB 2.363 31.072 28.738 -0.048 0.000 1.225 290 Q HN 0.916 nan 8.270 nan 0.000 0.478 291 V N -1.261 118.622 119.914 -0.052 0.000 3.040 291 V HA 0.578 4.698 4.120 0.000 0.000 0.312 291 V C -1.256 174.812 176.094 -0.043 0.000 1.115 291 V CA -1.196 61.068 62.300 -0.062 0.000 0.998 291 V CB 1.694 33.465 31.823 -0.086 0.000 1.042 291 V HN 0.497 nan 8.190 nan 0.000 0.433 292 L N 2.845 124.038 121.223 -0.050 0.000 2.289 292 L HA 0.958 5.298 4.340 0.000 0.000 0.285 292 L C 0.280 177.134 176.870 -0.027 0.000 1.049 292 L CA 0.341 55.202 54.840 0.035 0.000 0.804 292 L CB 0.867 43.018 42.059 0.154 0.000 1.195 292 L HN 1.319 nan 8.230 nan 0.000 0.428 293 A N 3.849 126.729 122.820 0.100 0.000 2.594 293 A HA 0.479 4.799 4.320 0.000 0.000 0.295 293 A C -0.949 176.763 177.584 0.213 0.000 1.071 293 A CA -0.852 51.248 52.037 0.105 0.000 0.685 293 A CB 1.003 20.003 19.000 -0.001 0.000 1.285 293 A HN 0.569 nan 8.150 nan 0.000 0.405 294 K N 1.479 122.026 120.400 0.245 0.000 2.472 294 K HA 0.220 4.540 4.320 0.000 0.000 0.280 294 K C -2.371 174.283 176.600 0.091 0.000 1.028 294 K CA -0.934 55.453 56.287 0.166 0.000 1.045 294 K CB 0.062 32.647 32.500 0.142 0.000 0.902 294 K HN 0.323 nan 8.250 nan 0.000 0.478 295 P HA -0.089 nan 4.420 nan 0.000 0.263 295 P C 0.123 177.441 177.300 0.030 0.000 1.175 295 P CA 1.122 64.246 63.100 0.039 0.000 0.761 295 P CB 0.455 32.172 31.700 0.027 0.000 0.794 296 G N 2.364 111.176 108.800 0.020 0.000 2.187 296 G HA2 -0.319 3.641 3.960 0.000 0.000 0.261 296 G HA3 -0.319 3.641 3.960 0.000 0.000 0.261 296 G C 0.849 175.761 174.900 0.019 0.000 1.000 296 G CA 0.874 45.983 45.100 0.015 0.000 0.718 296 G HN 0.647 nan 8.290 nan 0.000 0.519 297 T N -2.910 111.659 114.554 0.025 0.000 3.037 297 T HA 0.574 4.924 4.350 0.000 0.000 0.252 297 T C 0.870 175.581 174.700 0.017 0.000 1.073 297 T CA 0.813 62.928 62.100 0.025 0.000 1.091 297 T CB 0.670 69.559 68.868 0.035 0.000 0.935 297 T HN 0.940 nan 8.240 nan 0.000 0.488 298 I N 1.000 121.578 120.570 0.013 0.000 2.571 298 I HA 0.449 4.619 4.170 0.000 0.000 0.289 298 I C -1.580 174.544 176.117 0.012 0.000 1.115 298 I CA -1.031 60.276 61.300 0.010 0.000 1.045 298 I CB 1.854 39.848 38.000 -0.010 0.000 1.238 298 I HN -0.138 nan 8.210 nan 0.000 0.424 299 K N 8.356 128.781 120.400 0.042 0.000 2.138 299 K HA 0.536 4.856 4.320 0.000 0.000 0.263 299 K C -2.605 174.001 176.600 0.010 0.000 0.965 299 K CA -1.717 54.573 56.287 0.004 0.000 0.868 299 K CB 1.767 34.261 32.500 -0.010 0.000 1.083 299 K HN 0.355 nan 8.250 nan 0.000 0.443 300 P HA 0.225 nan 4.420 nan 0.000 0.279 300 P C -0.985 176.181 177.300 -0.223 0.000 1.239 300 P CA -0.059 62.987 63.100 -0.090 0.000 0.789 300 P CB 0.822 32.464 31.700 -0.096 0.000 0.933 301 H N -0.101 118.913 119.070 -0.093 0.000 2.941 301 H HA 0.518 5.074 4.556 0.000 0.000 0.344 301 H C 0.905 176.191 175.328 -0.069 0.000 1.235 301 H CA -0.256 55.752 56.048 -0.065 0.000 1.149 301 H CB 1.837 31.572 29.762 -0.045 0.000 1.885 301 H HN 0.362 nan 8.280 nan 0.000 0.558 302 T N -3.155 111.462 114.554 0.104 0.000 3.029 302 T HA 0.226 4.576 4.350 0.000 0.000 0.256 302 T C 0.311 174.994 174.700 -0.029 0.000 0.914 302 T CA -0.332 61.774 62.100 0.011 0.000 0.880 302 T CB 0.538 69.382 68.868 -0.040 0.000 1.246 302 T HN 0.299 nan 8.240 nan 0.000 0.523 303 K N 1.087 121.494 120.400 0.011 0.000 2.358 303 K HA 0.614 4.934 4.320 0.000 0.000 0.260 303 K C -1.651 174.947 176.600 -0.003 0.000 0.956 303 K CA -1.089 55.133 56.287 -0.107 0.000 0.834 303 K CB 1.210 33.661 32.500 -0.082 0.000 1.102 303 K HN 0.347 nan 8.250 nan 0.000 0.431 304 F N 0.143 120.035 119.950 -0.096 0.000 2.645 304 F HA 0.495 5.022 4.527 0.000 0.000 0.310 304 F C -0.920 174.862 175.800 -0.030 0.000 1.102 304 F CA -1.152 56.803 58.000 -0.074 0.000 0.952 304 F CB 1.134 40.075 39.000 -0.098 0.000 1.326 304 F HN 0.427 nan 8.300 nan 0.000 0.456 305 E N 1.165 121.514 120.200 0.247 0.000 2.222 305 E HA 0.705 5.055 4.350 0.000 0.000 0.272 305 E C -1.190 175.647 176.600 0.395 0.000 0.982 305 E CA -0.600 55.914 56.400 0.190 0.000 0.842 305 E CB 1.782 31.558 29.700 0.126 0.000 1.144 305 E HN 0.946 nan 8.360 nan 0.000 0.397 306 S N 2.286 118.203 115.700 0.361 0.000 2.615 306 S HA 0.410 4.880 4.470 0.000 0.000 0.269 306 S C -1.292 173.505 174.600 0.328 0.000 1.161 306 S CA -1.061 57.404 58.200 0.442 0.000 0.817 306 S CB 1.655 65.326 63.200 0.785 0.000 1.131 306 S HN 0.460 nan 8.310 nan 0.000 0.467 307 E N 0.454 120.823 120.200 0.281 0.000 2.171 307 E HA 0.659 5.009 4.350 0.000 0.000 0.271 307 E C -0.750 175.971 176.600 0.203 0.000 0.916 307 E CA -0.654 55.872 56.400 0.209 0.000 0.774 307 E CB 1.715 31.506 29.700 0.151 0.000 1.128 307 E HN 1.078 nan 8.360 nan 0.000 0.403 308 V N 1.693 121.734 119.914 0.212 0.000 2.962 308 V HA 0.663 4.783 4.120 0.000 0.000 0.313 308 V C -1.441 174.772 176.094 0.197 0.000 1.099 308 V CA -1.036 61.377 62.300 0.189 0.000 0.971 308 V CB 1.570 33.552 31.823 0.266 0.000 1.028 308 V HN 0.670 nan 8.190 nan 0.000 0.430 309 Y N 4.000 124.327 120.300 0.046 0.000 2.364 309 Y HA 0.782 5.332 4.550 0.000 0.000 0.340 309 Y C -0.734 175.194 175.900 0.048 0.000 0.975 309 Y CA -1.663 56.460 58.100 0.038 0.000 1.089 309 Y CB 1.750 40.214 38.460 0.007 0.000 1.192 309 Y HN 0.668 nan 8.280 nan 0.000 0.454 310 I N 7.803 127.945 120.570 -0.714 0.000 2.330 310 I HA 0.204 4.375 4.170 0.000 0.000 0.289 310 I C -0.113 175.510 176.117 -0.823 0.000 1.001 310 I CA -0.716 60.281 61.300 -0.505 0.000 1.193 310 I CB 0.836 38.711 38.000 -0.208 0.000 1.345 310 I HN 0.620 nan 8.210 nan 0.000 0.461 311 L N 4.999 125.932 121.223 -0.484 0.000 2.529 311 L HA -0.022 4.318 4.340 0.000 0.000 0.287 311 L C 1.280 178.021 176.870 -0.214 0.000 1.241 311 L CA 0.292 54.975 54.840 -0.261 0.000 0.857 311 L CB 0.101 42.120 42.059 -0.067 0.000 1.113 311 L HN 0.762 nan 8.230 nan 0.000 0.504 312 S N 2.290 117.930 115.700 -0.100 0.000 2.634 312 S HA 0.106 4.576 4.470 0.000 0.000 0.261 312 S C 0.903 175.432 174.600 -0.118 0.000 1.271 312 S CA -0.581 57.566 58.200 -0.089 0.000 0.985 312 S CB 1.477 64.671 63.200 -0.011 0.000 0.968 312 S HN 0.717 nan 8.310 nan 0.000 0.568 313 K N 0.513 120.821 120.400 -0.154 0.000 2.057 313 K HA -0.186 4.134 4.320 0.000 0.000 0.207 313 K C 1.232 177.726 176.600 -0.177 0.000 1.049 313 K CA 2.147 58.279 56.287 -0.258 0.000 0.931 313 K CB -0.721 31.607 32.500 -0.288 0.000 0.714 313 K HN 0.738 nan 8.250 nan 0.000 0.440 314 D N 0.695 121.038 120.400 -0.095 0.000 2.149 314 D HA -0.144 4.496 4.640 0.000 0.000 0.198 314 D C 1.094 177.373 176.300 -0.035 0.000 0.990 314 D CA 1.260 55.230 54.000 -0.050 0.000 0.839 314 D CB 0.002 40.788 40.800 -0.024 0.000 0.948 314 D HN 0.405 nan 8.370 nan 0.000 0.460 315 E N -0.322 119.863 120.200 -0.025 0.000 2.516 315 E HA 0.140 4.490 4.350 0.000 0.000 0.199 315 E C 0.992 177.579 176.600 -0.022 0.000 1.069 315 E CA 0.327 56.725 56.400 -0.003 0.000 0.876 315 E CB 0.105 29.831 29.700 0.044 0.000 0.843 315 E HN 0.340 nan 8.360 nan 0.000 0.530 316 G N 0.842 109.610 108.800 -0.053 0.000 2.142 316 G HA2 -0.216 3.744 3.960 0.000 0.000 0.225 316 G HA3 -0.216 3.744 3.960 0.000 0.000 0.225 316 G C 0.383 175.244 174.900 -0.064 0.000 1.015 316 G CA -0.238 44.830 45.100 -0.053 0.000 0.716 316 G HN 0.488 nan 8.290 nan 0.000 0.508 317 G N -0.824 107.914 108.800 -0.103 0.000 2.641 317 G HA2 0.648 4.608 3.960 0.000 0.000 0.239 317 G HA3 0.648 4.608 3.960 0.000 0.000 0.239 317 G C 0.403 175.226 174.900 -0.129 0.000 1.402 317 G CA -0.811 44.233 45.100 -0.094 0.000 1.046 317 G HN 0.506 nan 8.290 nan 0.000 0.565 318 R N -1.283 119.168 120.500 -0.082 0.000 2.784 318 R HA 0.196 4.536 4.340 0.000 0.000 0.266 318 R C 0.729 176.951 176.300 -0.129 0.000 1.044 318 R CA 0.074 56.155 56.100 -0.031 0.000 1.151 318 R CB 0.321 30.612 30.300 -0.016 0.000 1.037 318 R HN 0.622 nan 8.270 nan 0.000 0.478 319 H N -1.133 117.913 119.070 -0.040 0.000 2.553 319 H HA 0.052 4.608 4.556 0.000 0.000 0.276 319 H C 0.314 175.607 175.328 -0.058 0.000 0.979 319 H CA 0.858 56.882 56.048 -0.040 0.000 1.268 319 H CB 0.562 30.310 29.762 -0.024 0.000 1.450 319 H HN 0.599 nan 8.280 nan 0.000 0.527 320 T N -0.573 114.012 114.554 0.052 0.000 2.912 320 T HA 0.412 4.762 4.350 0.000 0.000 0.288 320 T C -2.768 171.837 174.700 -0.159 0.000 1.030 320 T CA -2.341 59.735 62.100 -0.039 0.000 1.020 320 T CB 2.812 71.673 68.868 -0.013 0.000 1.056 320 T HN -0.144 nan 8.240 nan 0.000 0.480 321 P HA 0.309 nan 4.420 nan 0.000 0.273 321 P C -0.813 176.070 177.300 -0.694 0.000 1.250 321 P CA -0.454 62.345 63.100 -0.503 0.000 0.793 321 P CB 0.329 31.725 31.700 -0.506 0.000 1.011 322 F N -1.193 118.282 119.950 -0.791 0.000 2.575 322 F HA 0.768 5.295 4.527 0.000 0.000 0.330 322 F C -0.722 174.536 175.800 -0.904 0.000 1.056 322 F CA -1.458 55.999 58.000 -0.905 0.000 0.964 322 F CB 0.560 38.901 39.000 -1.098 0.000 1.258 322 F HN 0.105 nan 8.300 nan 0.000 0.484 323 F N -0.652 119.435 119.950 0.227 0.000 2.712 323 F HA 0.553 5.080 4.527 0.000 0.000 0.367 323 F C 0.015 175.977 175.800 0.270 0.000 1.132 323 F CA -1.612 56.489 58.000 0.169 0.000 1.066 323 F CB 0.929 39.979 39.000 0.082 0.000 1.416 323 F HN 0.317 nan 8.300 nan 0.000 0.515 324 K N 0.363 121.006 120.400 0.405 0.000 2.559 324 K HA 0.295 4.615 4.320 0.000 0.000 0.279 324 K C 0.786 177.545 176.600 0.265 0.000 0.967 324 K CA 1.005 57.460 56.287 0.280 0.000 1.000 324 K CB -0.329 32.281 32.500 0.183 0.000 0.890 324 K HN 0.950 nan 8.250 nan 0.000 0.501 325 G N 1.158 110.084 108.800 0.209 0.000 2.157 325 G HA2 -0.306 3.654 3.960 0.000 0.000 0.248 325 G HA3 -0.306 3.654 3.960 0.000 0.000 0.248 325 G C -0.391 174.626 174.900 0.196 0.000 0.979 325 G CA 0.087 45.287 45.100 0.167 0.000 0.650 325 G HN 0.636 nan 8.290 nan 0.000 0.529 326 Y N 1.422 121.764 120.300 0.070 0.000 2.442 326 Y HA 0.598 5.148 4.550 0.000 0.000 0.330 326 Y C 0.817 176.684 175.900 -0.055 0.000 1.129 326 Y CA -0.842 57.236 58.100 -0.036 0.000 1.365 326 Y CB 0.538 38.864 38.460 -0.223 0.000 1.233 326 Y HN 0.162 nan 8.280 nan 0.000 0.529 327 R N 8.202 128.487 120.500 -0.357 0.000 2.494 327 R HA 0.327 4.667 4.340 0.000 0.000 0.284 327 R C -2.621 173.402 176.300 -0.462 0.000 1.525 327 R CA -1.674 54.253 56.100 -0.289 0.000 1.460 327 R CB 0.619 30.852 30.300 -0.112 0.000 1.134 327 R HN 0.534 nan 8.270 nan 0.000 0.592 328 P HA 0.220 nan 4.420 nan 0.000 0.310 328 P C -1.041 176.051 177.300 -0.346 0.000 1.309 328 P CA -0.585 62.115 63.100 -0.666 0.000 0.769 328 P CB 1.147 32.246 31.700 -1.002 0.000 1.327 329 Q N -0.870 118.739 119.800 -0.318 0.000 2.274 329 Q HA 0.530 4.870 4.340 0.000 0.000 0.260 329 Q C -1.155 174.692 176.000 -0.255 0.000 0.974 329 Q CA -0.377 55.361 55.803 -0.108 0.000 0.876 329 Q CB 1.338 30.070 28.738 -0.010 0.000 1.297 329 Q HN 0.294 nan 8.270 nan 0.000 0.446 330 F N 1.437 121.411 119.950 0.040 0.000 2.388 330 F HA 0.234 4.761 4.527 0.000 0.000 0.358 330 F C -0.624 175.181 175.800 0.007 0.000 1.122 330 F CA -0.861 57.139 58.000 -0.001 0.000 1.056 330 F CB 0.655 39.635 39.000 -0.033 0.000 1.155 330 F HN 0.474 nan 8.300 nan 0.000 0.461 331 Y N 4.324 124.600 120.300 -0.039 0.000 2.452 331 Y HA 0.397 4.947 4.550 0.000 0.000 0.348 331 Y C -1.259 174.545 175.900 -0.160 0.000 0.985 331 Y CA -0.890 57.194 58.100 -0.026 0.000 1.214 331 Y CB 0.070 38.520 38.460 -0.017 0.000 1.136 331 Y HN 0.400 nan 8.280 nan 0.000 0.523 332 F N 6.792 126.565 119.950 -0.295 0.000 2.366 332 F HA 0.426 4.953 4.527 0.000 0.000 0.366 332 F C 0.737 176.305 175.800 -0.387 0.000 1.096 332 F CA -0.826 57.050 58.000 -0.207 0.000 1.060 332 F CB 0.945 39.878 39.000 -0.113 0.000 1.282 332 F HN 0.665 nan 8.300 nan 0.000 0.450 333 R N -0.295 120.114 120.500 -0.152 0.000 1.206 333 R HA -0.302 4.038 4.340 0.000 0.000 0.020 333 R C 1.423 177.569 176.300 -0.256 0.000 0.960 333 R CA 2.439 58.468 56.100 -0.118 0.000 1.963 333 R CB -1.592 28.685 30.300 -0.039 0.000 0.163 333 R HN 0.636 nan 8.270 nan 0.000 0.724 334 T N -3.125 111.220 114.554 -0.348 0.000 2.969 334 T HA 0.217 4.567 4.350 0.000 0.000 0.258 334 T C 0.421 175.016 174.700 -0.175 0.000 0.962 334 T CA 0.549 62.537 62.100 -0.187 0.000 0.903 334 T CB 0.769 69.612 68.868 -0.042 0.000 1.177 334 T HN 0.513 nan 8.240 nan 0.000 0.511 335 T N 0.081 114.429 114.554 -0.343 0.000 2.812 335 T HA 0.609 4.959 4.350 0.000 0.000 0.294 335 T C -1.803 172.906 174.700 0.015 0.000 1.159 335 T CA -0.922 61.157 62.100 -0.035 0.000 1.008 335 T CB 1.867 70.752 68.868 0.028 0.000 1.289 335 T HN -0.020 nan 8.240 nan 0.000 0.514 336 D N 0.372 120.896 120.400 0.207 0.000 2.193 336 D HA 0.600 5.240 4.640 0.000 0.000 0.249 336 D C -0.818 175.607 176.300 0.207 0.000 1.034 336 D CA -0.232 53.911 54.000 0.240 0.000 0.902 336 D CB 2.052 42.974 40.800 0.204 0.000 1.182 336 D HN 0.308 nan 8.370 nan 0.000 0.436 337 V N 1.778 121.848 119.914 0.260 0.000 2.567 337 V HA 0.154 4.274 4.120 0.000 0.000 0.298 337 V C 0.154 176.404 176.094 0.260 0.000 1.047 337 V CA -0.759 61.694 62.300 0.256 0.000 0.880 337 V CB 2.042 34.031 31.823 0.276 0.000 1.009 337 V HN 0.522 nan 8.190 nan 0.000 0.429 338 T N 3.488 118.132 114.554 0.151 0.000 2.926 338 T HA 0.575 4.925 4.350 0.000 0.000 0.307 338 T C 0.475 175.236 174.700 0.102 0.000 1.059 338 T CA 0.409 62.584 62.100 0.124 0.000 1.122 338 T CB 1.182 70.065 68.868 0.025 0.000 0.972 338 T HN 1.082 nan 8.240 nan 0.000 0.545 339 G N 0.824 109.724 108.800 0.167 0.000 2.692 339 G HA2 0.623 4.583 3.960 0.000 0.000 0.291 339 G HA3 0.623 4.583 3.960 0.000 0.000 0.291 339 G C -0.605 174.311 174.900 0.027 0.000 1.423 339 G CA -0.847 44.254 45.100 0.001 0.000 0.843 339 G HN 0.828 nan 8.290 nan 0.000 0.486 340 T N -1.624 112.882 114.554 -0.079 0.000 2.943 340 T HA 0.764 5.114 4.350 0.000 0.000 0.284 340 T C -0.198 174.477 174.700 -0.043 0.000 1.015 340 T CA -0.632 61.442 62.100 -0.044 0.000 1.042 340 T CB 1.631 70.466 68.868 -0.055 0.000 1.055 340 T HN 0.396 nan 8.240 nan 0.000 0.500 341 I N 1.387 121.973 120.570 0.026 0.000 2.465 341 I HA 0.338 4.509 4.170 0.000 0.000 0.291 341 I C -0.110 176.051 176.117 0.074 0.000 1.014 341 I CA -0.746 60.595 61.300 0.069 0.000 1.093 341 I CB 1.962 40.060 38.000 0.164 0.000 1.267 341 I HN 0.705 nan 8.210 nan 0.000 0.431 342 E N 7.326 127.556 120.200 0.049 0.000 2.102 342 E HA 0.436 4.786 4.350 0.000 0.000 0.263 342 E C -0.916 175.736 176.600 0.087 0.000 0.894 342 E CA -0.541 55.892 56.400 0.054 0.000 0.746 342 E CB 1.906 31.611 29.700 0.010 0.000 1.129 342 E HN 0.438 nan 8.360 nan 0.000 0.416 343 L N 3.964 125.257 121.223 0.117 0.000 2.456 343 L HA 0.362 4.702 4.340 0.000 0.000 0.257 343 L C -1.617 175.305 176.870 0.086 0.000 1.162 343 L CA -1.812 53.102 54.840 0.123 0.000 0.808 343 L CB -0.072 42.068 42.059 0.135 0.000 1.136 343 L HN 0.310 nan 8.230 nan 0.000 0.466 344 P HA 0.044 nan 4.420 nan 0.000 0.272 344 P C -1.084 176.248 177.300 0.053 0.000 1.240 344 P CA -0.524 62.613 63.100 0.062 0.000 0.791 344 P CB 0.375 32.113 31.700 0.064 0.000 0.978 345 E N 0.224 120.450 120.200 0.043 0.000 2.376 345 E HA 0.224 4.574 4.350 0.000 0.000 0.266 345 E C 0.709 177.330 176.600 0.035 0.000 1.009 345 E CA 0.237 56.659 56.400 0.037 0.000 0.902 345 E CB -0.126 29.592 29.700 0.029 0.000 0.972 345 E HN 0.812 nan 8.360 nan 0.000 0.439 346 G N 2.196 111.016 108.800 0.034 0.000 2.284 346 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 346 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 346 G C 0.209 175.129 174.900 0.032 0.000 1.009 346 G CA -0.071 45.047 45.100 0.029 0.000 0.625 346 G HN 1.128 nan 8.290 nan 0.000 0.501 347 V N -1.361 118.576 119.914 0.039 0.000 2.383 347 V HA 0.842 4.962 4.120 0.000 0.000 0.275 347 V C 0.824 176.954 176.094 0.060 0.000 1.036 347 V CA -0.105 62.218 62.300 0.038 0.000 0.889 347 V CB 1.702 33.542 31.823 0.029 0.000 0.985 347 V HN 0.181 nan 8.190 nan 0.000 0.459 348 E N 4.659 124.901 120.200 0.070 0.000 2.340 348 E HA 0.238 4.588 4.350 0.000 0.000 0.198 348 E C 0.388 177.115 176.600 0.212 0.000 0.961 348 E CA 0.758 57.233 56.400 0.125 0.000 0.905 348 E CB 0.958 30.721 29.700 0.105 0.000 0.884 348 E HN 0.957 nan 8.360 nan 0.000 0.491 349 M N -0.909 118.750 119.600 0.099 0.000 2.484 349 M HA 0.475 4.956 4.480 0.000 0.000 0.289 349 M C -1.357 174.754 176.300 -0.315 0.000 1.206 349 M CA -0.848 54.406 55.300 -0.077 0.000 0.892 349 M CB 2.568 35.184 32.600 0.027 0.000 1.712 349 M HN -0.380 nan 8.290 nan 0.000 0.462 350 V N 4.000 123.484 119.914 -0.717 0.000 2.370 350 V HA 0.462 4.582 4.120 0.000 0.000 0.283 350 V C 0.155 175.799 176.094 -0.750 0.000 1.023 350 V CA -0.640 61.189 62.300 -0.786 0.000 0.857 350 V CB 1.616 32.702 31.823 -1.228 0.000 0.985 350 V HN 0.879 nan 8.190 nan 0.000 0.443 351 M N 5.692 125.038 119.600 -0.423 0.000 2.255 351 M HA 0.412 4.892 4.480 0.000 0.000 0.336 351 M C -2.497 173.638 176.300 -0.275 0.000 1.135 351 M CA -2.539 52.576 55.300 -0.309 0.000 1.145 351 M CB 0.555 33.044 32.600 -0.186 0.000 1.473 351 M HN 0.247 nan 8.290 nan 0.000 0.462 352 P HA 0.245 nan 4.420 nan 0.000 0.271 352 P C 0.634 177.826 177.300 -0.180 0.000 1.216 352 P CA 0.736 63.715 63.100 -0.201 0.000 0.771 352 P CB 0.615 32.216 31.700 -0.164 0.000 0.864 353 G N 1.561 110.208 108.800 -0.254 0.000 2.176 353 G HA2 -0.160 3.800 3.960 0.000 0.000 0.232 353 G HA3 -0.160 3.800 3.960 0.000 0.000 0.232 353 G C -0.101 174.752 174.900 -0.078 0.000 0.986 353 G CA -0.375 44.629 45.100 -0.161 0.000 0.643 353 G HN 0.479 nan 8.290 nan 0.000 0.522 354 D N 1.086 121.395 120.400 -0.152 0.000 2.294 354 D HA 0.502 5.142 4.640 0.000 0.000 0.250 354 D C 0.334 176.635 176.300 0.003 0.000 1.058 354 D CA -0.276 53.698 54.000 -0.043 0.000 0.950 354 D CB 0.805 41.553 40.800 -0.086 0.000 1.158 354 D HN 0.483 nan 8.370 nan 0.000 0.453 355 N N 0.861 119.633 118.700 0.120 0.000 2.314 355 N HA 0.578 5.318 4.740 0.000 0.000 0.304 355 N C -0.991 174.592 175.510 0.122 0.000 1.073 355 N CA -0.569 52.585 53.050 0.174 0.000 0.822 355 N CB 2.541 41.183 38.487 0.258 0.000 1.280 355 N HN 0.438 nan 8.380 nan 0.000 0.489 356 I N -0.582 120.070 120.570 0.137 0.000 2.841 356 I HA 0.279 4.449 4.170 0.000 0.000 0.298 356 I C -0.813 175.401 176.117 0.160 0.000 1.304 356 I CA -0.924 60.453 61.300 0.128 0.000 1.019 356 I CB 2.532 40.594 38.000 0.103 0.000 1.282 356 I HN 0.537 nan 8.210 nan 0.000 0.432 357 K N 7.075 127.561 120.400 0.143 0.000 2.326 357 K HA 0.478 4.798 4.320 0.000 0.000 0.275 357 K C -1.027 175.669 176.600 0.161 0.000 1.018 357 K CA -0.216 56.161 56.287 0.151 0.000 0.962 357 K CB 0.768 33.342 32.500 0.122 0.000 0.953 357 K HN 0.673 nan 8.250 nan 0.000 0.475 358 M N 4.296 124.004 119.600 0.180 0.000 2.294 358 M HA 0.195 4.675 4.480 0.000 0.000 0.280 358 M C -1.935 174.425 176.300 0.101 0.000 1.085 358 M CA -0.767 54.635 55.300 0.169 0.000 0.969 358 M CB 1.748 34.498 32.600 0.250 0.000 1.770 358 M HN 0.290 nan 8.290 nan 0.000 0.485 359 V N 5.179 125.105 119.914 0.021 0.000 2.432 359 V HA 0.532 4.652 4.120 0.000 0.000 0.275 359 V C -0.325 175.623 176.094 -0.242 0.000 1.043 359 V CA -0.513 61.724 62.300 -0.105 0.000 0.925 359 V CB 1.316 33.096 31.823 -0.071 0.000 0.985 359 V HN 0.681 nan 8.190 nan 0.000 0.466 360 V N 3.885 123.445 119.914 -0.590 0.000 2.628 360 V HA 0.566 4.686 4.120 0.000 0.000 0.306 360 V C 0.107 175.738 176.094 -0.771 0.000 1.045 360 V CA -0.384 61.444 62.300 -0.786 0.000 0.905 360 V CB 2.348 33.389 31.823 -1.305 0.000 0.997 360 V HN 0.918 nan 8.190 nan 0.000 0.436 361 T N 5.549 119.801 114.554 -0.504 0.000 2.847 361 T HA 0.578 4.928 4.350 0.000 0.000 0.291 361 T C -0.384 174.132 174.700 -0.307 0.000 0.998 361 T CA -0.313 61.579 62.100 -0.347 0.000 0.967 361 T CB 0.805 69.549 68.868 -0.208 0.000 0.954 361 T HN 0.338 nan 8.240 nan 0.000 0.441 362 L N 3.405 124.472 121.223 -0.260 0.000 2.399 362 L HA 0.470 4.810 4.340 0.000 0.000 0.266 362 L C 1.549 178.321 176.870 -0.162 0.000 1.114 362 L CA -0.654 54.073 54.840 -0.188 0.000 0.804 362 L CB 0.857 42.848 42.059 -0.114 0.000 1.146 362 L HN 0.661 nan 8.230 nan 0.000 0.451 363 I N 0.068 120.519 120.570 -0.198 0.000 2.353 363 I HA -0.117 4.053 4.170 0.000 0.000 0.248 363 I C 0.353 176.212 176.117 -0.430 0.000 1.119 363 I CA 0.732 61.836 61.300 -0.327 0.000 1.417 363 I CB 0.095 37.852 38.000 -0.404 0.000 1.078 363 I HN 0.607 nan 8.210 nan 0.000 0.421 364 H N 0.037 119.090 119.070 -0.028 0.000 2.679 364 H HA 0.351 4.907 4.556 0.000 0.000 0.367 364 H C -2.388 172.907 175.328 -0.055 0.000 1.162 364 H CA -2.160 53.867 56.048 -0.035 0.000 1.181 364 H CB 1.302 31.049 29.762 -0.024 0.000 1.693 364 H HN -0.134 nan 8.280 nan 0.000 0.538 365 P HA 0.170 nan 4.420 nan 0.000 0.278 365 P C -0.797 176.474 177.300 -0.049 0.000 1.238 365 P CA -0.132 62.960 63.100 -0.014 0.000 0.794 365 P CB 1.482 33.163 31.700 -0.032 0.000 0.955 366 I N 1.199 121.696 120.570 -0.122 0.000 2.608 366 I HA 0.319 4.489 4.170 0.000 0.000 0.295 366 I C 0.291 176.300 176.117 -0.180 0.000 1.049 366 I CA -1.490 59.691 61.300 -0.197 0.000 1.063 366 I CB 1.790 39.547 38.000 -0.405 0.000 1.248 366 I HN 0.374 nan 8.210 nan 0.000 0.424 367 A N 8.246 130.982 122.820 -0.140 0.000 2.484 367 A HA 0.520 4.840 4.320 0.000 0.000 0.268 367 A C 0.006 177.510 177.584 -0.135 0.000 1.114 367 A CA 0.128 52.110 52.037 -0.092 0.000 0.780 367 A CB -0.257 18.699 19.000 -0.073 0.000 1.061 367 A HN 0.726 nan 8.150 nan 0.000 0.505 368 M N 1.616 121.161 119.600 -0.092 0.000 2.578 368 M HA 0.784 5.265 4.480 0.000 0.000 0.276 368 M C -2.083 174.134 176.300 -0.139 0.000 1.245 368 M CA -0.869 54.334 55.300 -0.162 0.000 0.871 368 M CB 2.430 34.827 32.600 -0.338 0.000 1.722 368 M HN 0.450 nan 8.290 nan 0.000 0.473 369 D N -0.688 119.634 120.400 -0.131 0.000 2.579 369 D HA 0.492 5.132 4.640 0.000 0.000 0.257 369 D C -1.569 174.670 176.300 -0.102 0.000 1.176 369 D CA -0.535 53.394 54.000 -0.119 0.000 0.914 369 D CB 0.674 41.439 40.800 -0.058 0.000 1.431 369 D HN 0.577 nan 8.370 nan 0.000 0.454 370 D N -0.647 119.703 120.400 -0.084 0.000 2.548 370 D HA 0.365 5.005 4.640 0.000 0.000 0.231 370 D C 1.637 177.925 176.300 -0.020 0.000 1.142 370 D CA 2.267 56.239 54.000 -0.046 0.000 0.866 370 D CB 0.369 41.149 40.800 -0.034 0.000 1.190 370 D HN 0.794 nan 8.370 nan 0.000 0.469 371 G N 0.845 109.648 108.800 0.005 0.000 2.225 371 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 371 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 371 G C 0.300 175.219 174.900 0.032 0.000 0.988 371 G CA 0.214 45.325 45.100 0.019 0.000 0.625 371 G HN 0.550 nan 8.290 nan 0.000 0.527 372 L N 1.245 122.491 121.223 0.039 0.000 2.490 372 L HA 0.736 5.077 4.340 0.000 0.000 0.274 372 L C 0.701 177.663 176.870 0.152 0.000 1.201 372 L CA -0.336 54.556 54.840 0.087 0.000 0.869 372 L CB 0.450 42.562 42.059 0.089 0.000 1.123 372 L HN 0.268 nan 8.230 nan 0.000 0.484 373 R N 3.869 124.434 120.500 0.110 0.000 2.573 373 R HA 0.761 5.101 4.340 0.000 0.000 0.272 373 R C -1.025 175.314 176.300 0.065 0.000 1.009 373 R CA 0.012 56.118 56.100 0.010 0.000 1.059 373 R CB 1.131 31.409 30.300 -0.037 0.000 1.112 373 R HN 0.630 nan 8.270 nan 0.000 0.517 374 F N -1.538 118.355 119.950 -0.095 0.000 2.741 374 F HA 0.830 5.357 4.527 0.000 0.000 0.313 374 F C -1.440 174.292 175.800 -0.114 0.000 1.153 374 F CA -1.570 56.270 58.000 -0.267 0.000 0.931 374 F CB 1.018 39.512 39.000 -0.844 0.000 1.335 374 F HN 0.530 nan 8.300 nan 0.000 0.460 375 A N 1.424 124.332 122.820 0.147 0.000 2.356 375 A HA 0.873 5.193 4.320 0.000 0.000 0.323 375 A C -1.259 176.406 177.584 0.134 0.000 1.119 375 A CA -0.928 51.162 52.037 0.089 0.000 0.790 375 A CB 1.168 20.201 19.000 0.054 0.000 1.273 375 A HN 0.769 nan 8.150 nan 0.000 0.452 376 I N 1.385 121.960 120.570 0.010 0.000 2.362 376 I HA 0.419 4.589 4.170 0.000 0.000 0.289 376 I C -0.013 176.024 176.117 -0.135 0.000 0.994 376 I CA -0.254 60.939 61.300 -0.177 0.000 1.158 376 I CB 1.598 39.476 38.000 -0.205 0.000 1.315 376 I HN 0.686 nan 8.210 nan 0.000 0.451 377 R N 4.667 125.070 120.500 -0.162 0.000 2.740 377 R HA 0.534 4.874 4.340 0.000 0.000 0.282 377 R C -0.861 175.374 176.300 -0.108 0.000 0.969 377 R CA -0.862 55.177 56.100 -0.101 0.000 0.918 377 R CB 2.291 32.550 30.300 -0.069 0.000 1.175 377 R HN 0.489 nan 8.270 nan 0.000 0.464 378 E N 1.124 121.291 120.200 -0.055 0.000 2.346 378 E HA 0.214 4.564 4.350 0.000 0.000 0.239 378 E C -0.514 176.076 176.600 -0.016 0.000 0.943 378 E CA -0.377 56.005 56.400 -0.030 0.000 0.751 378 E CB 1.413 31.133 29.700 0.032 0.000 1.241 378 E HN 0.890 nan 8.360 nan 0.000 0.423 379 G N 2.517 111.304 108.800 -0.022 0.000 2.354 379 G HA2 -0.245 3.715 3.960 0.000 0.000 0.278 379 G HA3 -0.245 3.715 3.960 0.000 0.000 0.278 379 G C 0.920 175.812 174.900 -0.014 0.000 0.953 379 G CA 0.455 45.549 45.100 -0.009 0.000 1.346 379 G HN 1.047 nan 8.290 nan 0.000 0.467 380 G N 0.341 109.127 108.800 -0.023 0.000 2.674 380 G HA2 -0.384 3.576 3.960 0.000 0.000 0.236 380 G HA3 -0.384 3.576 3.960 0.000 0.000 0.236 380 G C 0.872 175.739 174.900 -0.055 0.000 1.178 380 G CA 1.223 46.299 45.100 -0.040 0.000 0.721 380 G HN 1.106 nan 8.290 nan 0.000 0.515 381 R N 1.530 122.009 120.500 -0.035 0.000 2.491 381 R HA 0.443 4.784 4.340 0.000 0.000 0.283 381 R C -0.193 176.080 176.300 -0.044 0.000 1.072 381 R CA 0.392 56.472 56.100 -0.033 0.000 1.048 381 R CB 0.338 30.634 30.300 -0.007 0.000 0.983 381 R HN 0.210 nan 8.270 nan 0.000 0.450 382 T N 3.134 117.658 114.554 -0.051 0.000 2.749 382 T HA 0.125 4.475 4.350 0.000 0.000 0.295 382 T C 1.207 175.887 174.700 -0.034 0.000 0.936 382 T CA -0.472 61.596 62.100 -0.053 0.000 1.060 382 T CB 1.046 69.878 68.868 -0.059 0.000 0.904 382 T HN 0.559 nan 8.240 nan 0.000 0.500 383 V N 1.068 120.963 119.914 -0.031 0.000 3.645 383 V HA 0.669 4.789 4.120 0.000 0.000 0.275 383 V C 0.761 176.835 176.094 -0.032 0.000 1.356 383 V CA 0.445 62.732 62.300 -0.021 0.000 1.051 383 V CB -0.136 31.695 31.823 0.014 0.000 0.828 383 V HN 0.875 nan 8.190 nan 0.000 0.441 384 G N -0.843 107.942 108.800 -0.025 0.000 2.576 384 G HA2 0.780 4.740 3.960 0.000 0.000 0.290 384 G HA3 0.780 4.740 3.960 0.000 0.000 0.290 384 G C -1.581 173.319 174.900 -0.001 0.000 1.442 384 G CA -0.176 44.913 45.100 -0.018 0.000 0.792 384 G HN 0.951 nan 8.290 nan 0.000 0.491 385 A N -1.111 121.715 122.820 0.009 0.000 2.475 385 A HA 1.028 5.348 4.320 0.000 0.000 0.301 385 A C 0.041 177.491 177.584 -0.223 0.000 1.059 385 A CA 0.043 52.019 52.037 -0.103 0.000 0.710 385 A CB 1.967 20.944 19.000 -0.038 0.000 1.288 385 A HN 2.220 nan 8.150 nan 0.000 0.408 386 G N -1.073 107.297 108.800 -0.717 0.000 2.682 386 G HA2 0.695 4.655 3.960 0.000 0.000 0.290 386 G HA3 0.695 4.655 3.960 0.000 0.000 0.290 386 G C -1.723 172.570 174.900 -1.011 0.000 1.425 386 G CA -0.067 44.529 45.100 -0.839 0.000 0.807 386 G HN 1.830 nan 8.290 nan 0.000 0.482 387 V N -0.159 119.546 119.914 -0.348 0.000 2.789 387 V HA 0.635 4.755 4.120 0.000 0.000 0.311 387 V C -0.605 175.644 176.094 0.259 0.000 1.073 387 V CA -0.727 61.544 62.300 -0.048 0.000 0.921 387 V CB 1.987 33.803 31.823 -0.013 0.000 1.009 387 V HN 0.699 nan 8.190 nan 0.000 0.426 388 V N 7.561 127.631 119.914 0.261 0.000 2.403 388 V HA 0.273 4.393 4.120 0.000 0.000 0.265 388 V C 1.442 177.615 176.094 0.133 0.000 1.034 388 V CA 0.910 63.307 62.300 0.162 0.000 1.036 388 V CB 0.367 32.135 31.823 -0.092 0.000 1.032 388 V HN 1.158 nan 8.190 nan 0.000 0.478 389 A N 5.808 128.742 122.820 0.190 0.000 1.897 389 A HA 0.046 4.366 4.320 0.000 0.000 0.215 389 A C 0.906 178.539 177.584 0.082 0.000 1.181 389 A CA 1.183 53.298 52.037 0.129 0.000 0.620 389 A CB 0.074 19.165 19.000 0.151 0.000 0.821 389 A HN 0.843 nan 8.150 nan 0.000 0.443 390 K N -1.060 119.399 120.400 0.097 0.000 2.580 390 K HA 0.476 4.796 4.320 0.000 0.000 0.258 390 K C -0.897 175.736 176.600 0.054 0.000 0.936 390 K CA -0.506 55.807 56.287 0.043 0.000 0.852 390 K CB 1.001 33.523 32.500 0.036 0.000 1.329 390 K HN 0.354 nan 8.250 nan 0.000 0.430 391 V N 1.428 121.316 119.914 -0.044 0.000 2.834 391 V HA 0.331 4.451 4.120 0.000 0.000 0.301 391 V C 0.420 176.504 176.094 -0.016 0.000 1.066 391 V CA -0.351 61.895 62.300 -0.090 0.000 1.052 391 V CB 0.708 32.224 31.823 -0.512 0.000 1.021 391 V HN 0.923 nan 8.190 nan 0.000 0.480 392 L N 3.278 124.530 121.223 0.049 0.000 2.672 392 L HA 0.663 5.003 4.340 0.000 0.000 0.236 392 L C 1.118 178.059 176.870 0.119 0.000 1.092 392 L CA 0.650 55.527 54.840 0.062 0.000 0.887 392 L CB 0.221 42.298 42.059 0.030 0.000 1.168 392 L HN 1.228 nan 8.230 nan 0.000 0.502 393 G N 0.000 108.958 108.800 0.263 0.000 5.446 393 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 393 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 393 G CA 0.000 45.286 45.100 0.311 0.000 0.502 393 G HN 0.000 nan 8.290 nan 0.000 0.925