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_J 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 3.961 3.960 0.002 0.000 0.244 59 G C 0.000 174.901 174.900 0.002 0.000 0.946 59 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 60 I N 0.994 121.567 120.570 0.006 0.000 2.648 60 I HA 0.163 4.334 4.170 0.002 0.000 0.284 60 I C 0.633 176.738 176.117 -0.021 0.000 1.153 60 I CA 0.339 61.648 61.300 0.016 0.000 1.426 60 I CB 1.099 39.097 38.000 -0.003 0.000 1.381 60 I HN 0.255 nan 8.210 nan 0.000 0.571 61 T N 7.181 121.721 114.554 -0.024 0.000 2.743 61 T HA 0.382 4.733 4.350 0.002 0.000 0.293 61 T C -0.089 174.558 174.700 -0.088 0.000 0.945 61 T CA -0.237 61.836 62.100 -0.045 0.000 1.030 61 T CB 0.217 69.068 68.868 -0.028 0.000 0.912 61 T HN 0.160 nan 8.240 nan 0.000 0.483 62 I N 5.203 125.721 120.570 -0.086 0.000 2.439 62 I HA 0.352 4.523 4.170 0.002 0.000 0.285 62 I C -0.396 175.660 176.117 -0.103 0.000 1.021 62 I CA -1.016 60.216 61.300 -0.114 0.000 1.091 62 I CB 1.657 39.595 38.000 -0.103 0.000 1.242 62 I HN 0.542 nan 8.210 nan 0.000 0.439 63 N N 5.691 124.315 118.700 -0.126 0.000 2.444 63 N HA 0.543 5.284 4.740 0.002 0.000 0.262 63 N C -0.293 175.136 175.510 -0.134 0.000 0.974 63 N CA -0.250 52.735 53.050 -0.107 0.000 0.933 63 N CB 2.185 40.616 38.487 -0.094 0.000 1.137 63 N HN 0.587 nan 8.380 nan 0.000 0.498 64 T N -1.956 112.543 114.554 -0.093 0.000 2.864 64 T HA 0.558 4.909 4.350 0.002 0.000 0.299 64 T C -0.392 174.295 174.700 -0.021 0.000 1.166 64 T CA -0.750 61.301 62.100 -0.082 0.000 1.007 64 T CB 1.852 70.680 68.868 -0.067 0.000 1.219 64 T HN 0.100 nan 8.240 nan 0.000 0.506 65 S N 0.620 116.327 115.700 0.011 0.000 2.500 65 S HA 0.587 5.058 4.470 0.002 0.000 0.301 65 S C -1.517 173.160 174.600 0.129 0.000 1.092 65 S CA -0.686 57.550 58.200 0.061 0.000 1.030 65 S CB 0.758 63.991 63.200 0.054 0.000 1.031 65 S HN 0.845 nan 8.310 nan 0.000 0.483 66 H N 2.865 121.951 119.070 0.028 0.000 2.823 66 H HA 0.657 5.214 4.556 0.001 0.000 0.332 66 H C -1.757 173.597 175.328 0.043 0.000 0.980 66 H CA -0.237 55.836 56.048 0.042 0.000 1.286 66 H CB 0.907 30.681 29.762 0.020 0.000 1.541 66 H HN 0.394 nan 8.280 nan 0.000 0.521 67 V N 4.790 124.650 119.914 -0.090 0.000 3.001 67 V HA 0.374 4.495 4.120 0.002 0.000 0.314 67 V C -0.424 175.583 176.094 -0.146 0.000 1.099 67 V CA -0.689 61.601 62.300 -0.017 0.000 0.989 67 V CB 2.440 34.253 31.823 -0.016 0.000 1.040 67 V HN 0.785 nan 8.190 nan 0.000 0.434 68 E N 2.079 122.265 120.200 -0.023 0.000 2.317 68 E HA 0.706 5.057 4.350 0.002 0.000 0.270 68 E C -1.991 174.602 176.600 -0.013 0.000 0.885 68 E CA -0.530 55.786 56.400 -0.139 0.000 0.760 68 E CB 2.829 32.575 29.700 0.076 0.000 1.227 68 E HN 0.658 nan 8.360 nan 0.000 0.434 69 Y N -1.434 118.812 120.300 -0.089 0.000 2.689 69 Y HA 0.623 5.174 4.550 0.001 0.000 0.333 69 Y C -1.644 174.275 175.900 0.032 0.000 1.208 69 Y CA -1.393 56.706 58.100 -0.002 0.000 1.055 69 Y CB 1.075 39.520 38.460 -0.026 0.000 1.304 69 Y HN 0.244 nan 8.280 nan 0.000 0.455 70 D N 0.252 120.881 120.400 0.382 0.000 2.575 70 D HA 0.625 5.266 4.640 0.002 0.000 0.236 70 D C -0.814 175.664 176.300 0.296 0.000 1.075 70 D CA -0.432 53.755 54.000 0.313 0.000 0.860 70 D CB 2.275 43.221 40.800 0.243 0.000 1.475 70 D HN 0.833 nan 8.370 nan 0.000 0.474 71 T N -1.998 112.727 114.554 0.285 0.000 2.940 71 T HA 0.514 4.865 4.350 0.002 0.000 0.288 71 T C -1.979 172.804 174.700 0.140 0.000 1.045 71 T CA -1.914 60.314 62.100 0.215 0.000 1.018 71 T CB 1.565 70.597 68.868 0.272 0.000 1.151 71 T HN -0.039 nan 8.240 nan 0.000 0.529 72 P HA -0.074 nan 4.420 nan 0.000 0.218 72 P C 1.399 178.733 177.300 0.057 0.000 1.146 72 P CA 1.381 64.520 63.100 0.065 0.000 0.813 72 P CB -0.055 31.672 31.700 0.046 0.000 0.778 73 T N -5.913 108.679 114.554 0.063 0.000 2.971 73 T HA 0.243 4.594 4.350 0.002 0.000 0.252 73 T C 0.791 175.495 174.700 0.008 0.000 1.022 73 T CA -0.289 61.833 62.100 0.036 0.000 0.980 73 T CB 0.316 69.203 68.868 0.032 0.000 1.044 73 T HN -0.039 nan 8.240 nan 0.000 0.501 74 R N 0.241 120.738 120.500 -0.004 0.000 2.867 74 R HA 0.570 4.911 4.340 0.002 0.000 0.268 74 R C -1.710 174.469 176.300 -0.201 0.000 1.014 74 R CA -0.809 55.193 56.100 -0.164 0.000 0.946 74 R CB 1.247 31.323 30.300 -0.372 0.000 1.208 74 R HN 0.296 nan 8.270 nan 0.000 0.477 75 H N 0.580 119.422 119.070 -0.379 0.000 2.466 75 H HA 0.407 4.964 4.556 0.002 0.000 0.338 75 H C -1.423 173.604 175.328 -0.501 0.000 1.091 75 H CA -0.374 55.505 56.048 -0.282 0.000 1.207 75 H CB 0.683 30.358 29.762 -0.146 0.000 1.466 75 H HN 0.384 nan 8.280 nan 0.000 0.493 76 Y N 2.394 122.187 120.300 -0.846 0.000 2.429 76 Y HA 0.620 5.171 4.550 0.001 0.000 0.342 76 Y C -0.189 175.209 175.900 -0.837 0.000 1.004 76 Y CA -0.778 56.873 58.100 -0.749 0.000 1.075 76 Y CB 1.998 39.951 38.460 -0.845 0.000 1.214 76 Y HN 0.806 nan 8.280 nan 0.000 0.455 77 A N 2.452 125.076 122.820 -0.326 0.000 2.318 77 A HA 0.571 4.892 4.320 0.002 0.000 0.317 77 A C -1.669 175.759 177.584 -0.260 0.000 1.159 77 A CA -0.537 51.308 52.037 -0.320 0.000 0.799 77 A CB 0.259 19.195 19.000 -0.106 0.000 1.194 77 A HN 0.944 nan 8.150 nan 0.000 0.479 78 H N 1.690 120.480 119.070 -0.467 0.000 2.658 78 H HA 0.592 5.149 4.556 0.002 0.000 0.337 78 H C -0.723 174.486 175.328 -0.198 0.000 1.009 78 H CA -0.832 55.069 56.048 -0.244 0.000 1.231 78 H CB 1.461 31.151 29.762 -0.121 0.000 1.508 78 H HN 0.613 nan 8.280 nan 0.000 0.517 79 V N 2.225 122.122 119.914 -0.027 0.000 2.716 79 V HA 0.497 4.618 4.120 0.002 0.000 0.304 79 V C -0.252 175.897 176.094 0.091 0.000 1.053 79 V CA -0.693 61.631 62.300 0.040 0.000 0.984 79 V CB 1.673 33.494 31.823 -0.004 0.000 1.021 79 V HN 0.867 nan 8.190 nan 0.000 0.467 80 D N 0.951 121.409 120.400 0.097 0.000 2.990 80 D HA 0.600 5.241 4.640 0.002 0.000 0.227 80 D C -1.245 175.036 176.300 -0.031 0.000 1.249 80 D CA -0.074 54.000 54.000 0.123 0.000 0.891 80 D CB 1.830 42.736 40.800 0.177 0.000 1.647 80 D HN 0.916 nan 8.370 nan 0.000 0.530 81 C N 4.729 123.912 119.300 -0.194 0.000 2.529 81 C HA 0.599 5.060 4.460 0.002 0.000 0.329 81 C C -0.883 174.006 174.990 -0.169 0.000 1.194 81 C CA -1.093 57.675 59.018 -0.416 0.000 1.779 81 C CB 2.024 29.169 27.740 -0.992 0.000 2.322 81 C HN 0.589 nan 8.230 nan 0.000 0.500 82 P HA 0.070 nan 4.420 nan 0.000 0.215 82 P C 0.514 177.863 177.300 0.082 0.000 1.157 82 P CA 1.351 64.457 63.100 0.011 0.000 0.859 82 P CB 0.311 32.004 31.700 -0.011 0.000 0.786 83 G N -1.998 106.826 108.800 0.041 0.000 2.568 83 G HA2 0.197 4.159 3.960 0.002 0.000 0.313 83 G HA3 0.197 4.159 3.960 0.002 0.000 0.313 83 G C 0.481 175.525 174.900 0.239 0.000 1.227 83 G CA -0.288 44.895 45.100 0.138 0.000 0.979 83 G HN 0.130 nan 8.290 nan 0.000 0.486 84 H N 0.471 119.679 119.070 0.230 0.000 2.353 84 H HA -0.190 4.367 4.556 0.002 0.000 0.298 84 H C 2.544 177.991 175.328 0.199 0.000 1.103 84 H CA 1.979 58.213 56.048 0.310 0.000 1.293 84 H CB 0.066 29.941 29.762 0.188 0.000 1.372 84 H HN 0.468 nan 8.280 nan 0.000 0.501 85 A N 1.101 123.855 122.820 -0.110 0.000 1.940 85 A HA -0.203 4.118 4.320 0.002 0.000 0.219 85 A C 2.137 179.561 177.584 -0.266 0.000 1.176 85 A CA 1.877 53.796 52.037 -0.196 0.000 0.631 85 A CB -0.394 18.559 19.000 -0.079 0.000 0.814 85 A HN 0.536 nan 8.150 nan 0.000 0.446 86 D N -1.306 118.962 120.400 -0.221 0.000 2.097 86 D HA -0.158 4.483 4.640 0.002 0.000 0.195 86 D C 1.721 177.788 176.300 -0.389 0.000 0.989 86 D CA 1.464 55.276 54.000 -0.314 0.000 0.827 86 D CB -0.410 40.188 40.800 -0.337 0.000 0.966 86 D HN 0.592 nan 8.370 nan 0.000 0.456 87 Y N 1.264 121.424 120.300 -0.234 0.000 2.145 87 Y HA -0.184 4.367 4.550 0.002 0.000 0.286 87 Y C 2.627 178.343 175.900 -0.307 0.000 1.145 87 Y CA 0.515 58.438 58.100 -0.296 0.000 1.148 87 Y CB -0.756 37.437 38.460 -0.444 0.000 0.981 87 Y HN -0.182 nan 8.280 nan 0.000 0.507 88 V N 0.246 120.032 119.914 -0.213 0.000 2.255 88 V HA -0.338 3.783 4.120 0.002 0.000 0.247 88 V C 2.149 178.088 176.094 -0.258 0.000 1.051 88 V CA 2.165 64.338 62.300 -0.211 0.000 1.018 88 V CB -0.618 31.062 31.823 -0.239 0.000 0.641 88 V HN 0.368 nan 8.190 nan 0.000 0.445 89 K N 0.086 120.237 120.400 -0.415 0.000 2.057 89 K HA -0.162 4.159 4.320 0.002 0.000 0.207 89 K C 2.087 178.526 176.600 -0.267 0.000 1.049 89 K CA 1.594 57.598 56.287 -0.471 0.000 0.931 89 K CB -0.345 31.806 32.500 -0.581 0.000 0.714 89 K HN 0.482 nan 8.250 nan 0.000 0.440 90 N N 0.658 119.217 118.700 -0.235 0.000 2.142 90 N HA -0.088 4.653 4.740 0.002 0.000 0.186 90 N C 1.893 177.333 175.510 -0.116 0.000 1.023 90 N CA 1.218 54.166 53.050 -0.170 0.000 0.852 90 N CB -0.019 38.352 38.487 -0.193 0.000 0.998 90 N HN 0.212 nan 8.380 nan 0.000 0.424 91 M N 0.502 120.042 119.600 -0.100 0.000 2.132 91 M HA -0.095 4.387 4.480 0.002 0.000 0.263 91 M C 2.113 178.379 176.300 -0.057 0.000 1.065 91 M CA 1.269 56.534 55.300 -0.058 0.000 1.122 91 M CB -0.392 32.183 32.600 -0.042 0.000 1.365 91 M HN 0.083 nan 8.290 nan 0.000 0.411 92 I N 0.247 120.774 120.570 -0.073 0.000 2.163 92 I HA -0.237 3.934 4.170 0.002 0.000 0.240 92 I C 2.584 178.646 176.117 -0.092 0.000 1.081 92 I CA 1.780 63.039 61.300 -0.068 0.000 1.353 92 I CB -0.646 37.325 38.000 -0.047 0.000 1.054 92 I HN 0.395 nan 8.210 nan 0.000 0.407 93 T N -1.233 113.262 114.554 -0.100 0.000 3.025 93 T HA 0.003 4.354 4.350 0.002 0.000 0.270 93 T C 1.644 176.300 174.700 -0.073 0.000 1.126 93 T CA 0.695 62.739 62.100 -0.093 0.000 1.105 93 T CB -0.453 68.361 68.868 -0.091 0.000 0.884 93 T HN 0.621 nan 8.240 nan 0.000 0.522 94 G N 0.707 109.469 108.800 -0.063 0.000 2.155 94 G HA2 -0.209 3.752 3.960 0.002 0.000 0.257 94 G HA3 -0.209 3.752 3.960 0.002 0.000 0.257 94 G C 1.146 176.025 174.900 -0.035 0.000 0.983 94 G CA 0.487 45.562 45.100 -0.041 0.000 0.676 94 G HN 1.081 nan 8.290 nan 0.000 0.528 95 A N -0.049 122.741 122.820 -0.050 0.000 1.865 95 A HA 0.412 4.733 4.320 0.002 0.000 0.217 95 A C 1.926 179.494 177.584 -0.025 0.000 1.191 95 A CA 2.299 54.310 52.037 -0.044 0.000 0.623 95 A CB -0.399 18.561 19.000 -0.066 0.000 0.826 95 A HN 2.129 nan 8.150 nan 0.000 0.444 96 A N 1.223 124.023 122.820 -0.034 0.000 2.444 96 A HA 0.524 4.845 4.320 0.002 0.000 0.332 96 A C 0.081 177.660 177.584 -0.008 0.000 1.430 96 A CA -0.709 51.320 52.037 -0.014 0.000 0.975 96 A CB 0.049 19.026 19.000 -0.037 0.000 1.147 96 A HN 0.523 nan 8.150 nan 0.000 0.524 97 Q N 2.668 122.472 119.800 0.008 0.000 2.230 97 Q HA 0.686 5.027 4.340 0.002 0.000 0.248 97 Q C -0.967 175.044 176.000 0.019 0.000 0.915 97 Q CA -0.072 55.739 55.803 0.013 0.000 0.900 97 Q CB 1.358 30.108 28.738 0.020 0.000 1.229 97 Q HN 0.639 nan 8.270 nan 0.000 0.439 98 M N 1.986 121.601 119.600 0.025 0.000 2.393 98 M HA 0.272 4.753 4.480 0.002 0.000 0.299 98 M C -0.410 175.929 176.300 0.066 0.000 1.103 98 M CA -0.664 54.657 55.300 0.034 0.000 0.910 98 M CB 2.348 34.959 32.600 0.017 0.000 1.659 98 M HN 0.524 nan 8.290 nan 0.000 0.445 99 D N 1.465 121.919 120.400 0.089 0.000 2.333 99 D HA 0.209 4.850 4.640 0.002 0.000 0.208 99 D C 0.629 177.055 176.300 0.210 0.000 0.984 99 D CA 0.667 54.749 54.000 0.136 0.000 0.873 99 D CB 0.870 41.745 40.800 0.125 0.000 0.935 99 D HN 0.822 nan 8.370 nan 0.000 0.521 100 G N -0.445 108.454 108.800 0.164 0.000 2.632 100 G HA2 0.563 4.524 3.960 0.002 0.000 0.292 100 G HA3 0.563 4.524 3.960 0.002 0.000 0.292 100 G C -1.819 173.131 174.900 0.083 0.000 1.465 100 G CA -0.228 44.988 45.100 0.193 0.000 0.824 100 G HN 0.141 nan 8.290 nan 0.000 0.509 101 A N 0.200 123.051 122.820 0.050 0.000 2.413 101 A HA 0.857 5.178 4.320 0.002 0.000 0.307 101 A C -0.792 176.767 177.584 -0.042 0.000 1.087 101 A CA -0.692 51.326 52.037 -0.032 0.000 0.750 101 A CB 1.306 20.266 19.000 -0.066 0.000 1.296 101 A HN 0.748 nan 8.150 nan 0.000 0.423 102 I N 2.156 122.682 120.570 -0.074 0.000 2.371 102 I HA 0.200 4.371 4.170 0.002 0.000 0.282 102 I C -0.698 175.386 176.117 -0.054 0.000 1.031 102 I CA -0.552 60.716 61.300 -0.053 0.000 1.180 102 I CB 1.278 39.244 38.000 -0.057 0.000 1.336 102 I HN 0.553 nan 8.210 nan 0.000 0.467 103 L N 8.850 130.040 121.223 -0.056 0.000 2.315 103 L HA 0.321 4.662 4.340 0.002 0.000 0.283 103 L C -0.355 176.514 176.870 -0.002 0.000 1.089 103 L CA 0.189 54.995 54.840 -0.056 0.000 0.833 103 L CB 0.938 42.942 42.059 -0.091 0.000 1.170 103 L HN 0.262 nan 8.230 nan 0.000 0.442 104 V N 6.352 126.272 119.914 0.010 0.000 2.407 104 V HA 0.464 4.585 4.120 0.002 0.000 0.278 104 V C -0.258 175.845 176.094 0.015 0.000 1.037 104 V CA -0.527 61.813 62.300 0.067 0.000 0.900 104 V CB 1.554 33.421 31.823 0.073 0.000 0.983 104 V HN 0.534 nan 8.190 nan 0.000 0.459 105 V N 4.351 124.271 119.914 0.010 0.000 2.482 105 V HA 0.600 4.721 4.120 0.002 0.000 0.295 105 V C 0.400 176.470 176.094 -0.039 0.000 1.026 105 V CA -0.816 61.465 62.300 -0.031 0.000 0.856 105 V CB 1.742 33.536 31.823 -0.048 0.000 1.001 105 V HN 0.971 nan 8.190 nan 0.000 0.424 106 A N 3.611 126.408 122.820 -0.039 0.000 2.492 106 A HA 0.588 4.909 4.320 0.002 0.000 0.254 106 A C 1.500 179.047 177.584 -0.060 0.000 1.091 106 A CA 0.498 52.506 52.037 -0.049 0.000 0.768 106 A CB 0.608 19.583 19.000 -0.042 0.000 1.028 106 A HN 1.413 nan 8.150 nan 0.000 0.498 107 A N 2.527 125.301 122.820 -0.076 0.000 1.969 107 A HA -0.058 4.263 4.320 0.002 0.000 0.218 107 A C 2.275 179.827 177.584 -0.053 0.000 1.169 107 A CA 2.270 54.266 52.037 -0.070 0.000 0.635 107 A CB -1.075 17.877 19.000 -0.081 0.000 0.810 107 A HN 1.302 nan 8.150 nan 0.000 0.445 108 T N -2.188 112.335 114.554 -0.053 0.000 2.777 108 T HA -0.129 4.223 4.350 0.002 0.000 0.266 108 T C 1.191 175.869 174.700 -0.037 0.000 1.040 108 T CA 1.726 63.801 62.100 -0.042 0.000 1.141 108 T CB -0.388 68.456 68.868 -0.041 0.000 0.868 108 T HN 0.348 nan 8.240 nan 0.000 0.444 109 D N 1.058 121.435 120.400 -0.040 0.000 2.301 109 D HA 0.373 5.014 4.640 0.002 0.000 0.206 109 D C 1.436 177.713 176.300 -0.039 0.000 0.979 109 D CA 1.058 55.035 54.000 -0.038 0.000 0.874 109 D CB -0.192 40.583 40.800 -0.040 0.000 0.968 109 D HN 0.757 nan 8.370 nan 0.000 0.510 110 G N 0.771 109.545 108.800 -0.042 0.000 2.741 110 G HA2 -0.210 3.751 3.960 0.002 0.000 0.222 110 G HA3 -0.210 3.751 3.960 0.002 0.000 0.222 110 G C -2.461 172.411 174.900 -0.046 0.000 1.364 110 G CA -0.983 44.092 45.100 -0.041 0.000 0.866 110 G HN 0.046 nan 8.290 nan 0.000 0.555 111 P HA 0.425 nan 4.420 nan 0.000 0.269 111 P C 0.297 177.563 177.300 -0.057 0.000 1.217 111 P CA 0.289 63.359 63.100 -0.049 0.000 0.783 111 P CB 0.428 32.109 31.700 -0.032 0.000 0.898 112 M N 1.632 121.184 119.600 -0.080 0.000 2.716 112 M HA 0.280 4.761 4.480 0.002 0.000 0.278 112 M C -1.956 174.273 176.300 -0.117 0.000 1.281 112 M CA -2.243 53.002 55.300 -0.090 0.000 0.814 112 M CB 0.897 33.436 32.600 -0.101 0.000 1.719 112 M HN 0.038 nan 8.290 nan 0.000 0.457 113 P HA -0.149 nan 4.420 nan 0.000 0.214 113 P C 1.052 178.209 177.300 -0.239 0.000 1.163 113 P CA 1.838 64.849 63.100 -0.148 0.000 0.889 113 P CB 0.114 31.730 31.700 -0.140 0.000 0.790 114 Q N -1.360 118.229 119.800 -0.351 0.000 2.226 114 Q HA -0.116 4.226 4.340 0.002 0.000 0.204 114 Q C 2.042 177.692 176.000 -0.583 0.000 0.975 114 Q CA 1.631 57.085 55.803 -0.583 0.000 0.866 114 Q CB -0.874 27.467 28.738 -0.661 0.000 0.915 114 Q HN 0.294 nan 8.270 nan 0.000 0.440 115 T N 0.655 114.997 114.554 -0.353 0.000 2.652 115 T HA -0.216 4.135 4.350 0.002 0.000 0.267 115 T C 1.686 176.281 174.700 -0.175 0.000 1.039 115 T CA 1.392 63.347 62.100 -0.241 0.000 1.153 115 T CB -0.177 68.606 68.868 -0.143 0.000 0.863 115 T HN 0.292 nan 8.240 nan 0.000 0.428 116 R N 0.813 121.230 120.500 -0.138 0.000 2.066 116 R HA -0.078 4.263 4.340 0.002 0.000 0.232 116 R C 2.401 178.611 176.300 -0.149 0.000 1.131 116 R CA 1.332 57.379 56.100 -0.088 0.000 0.955 116 R CB -0.147 30.146 30.300 -0.012 0.000 0.851 116 R HN 0.413 nan 8.270 nan 0.000 0.432 117 E N -0.421 119.703 120.200 -0.127 0.000 2.077 117 E HA -0.205 4.146 4.350 0.002 0.000 0.193 117 E C 1.949 178.597 176.600 0.079 0.000 0.989 117 E CA 1.271 57.653 56.400 -0.031 0.000 0.800 117 E CB -0.129 29.575 29.700 0.006 0.000 0.746 117 E HN 0.486 nan 8.360 nan 0.000 0.452 118 H N 0.549 119.575 119.070 -0.073 0.000 2.321 118 H HA -0.059 4.498 4.556 0.002 0.000 0.300 118 H C 2.240 177.495 175.328 -0.122 0.000 1.087 118 H CA 0.923 56.919 56.048 -0.088 0.000 1.319 118 H CB -0.471 29.193 29.762 -0.162 0.000 1.379 118 H HN 0.176 nan 8.280 nan 0.000 0.501 119 I N -0.056 120.487 120.570 -0.044 0.000 2.163 119 I HA -0.264 3.907 4.170 0.002 0.000 0.243 119 I C 2.446 178.484 176.117 -0.131 0.000 1.085 119 I CA 1.007 62.242 61.300 -0.107 0.000 1.347 119 I CB -0.302 37.619 38.000 -0.131 0.000 1.044 119 I HN 0.146 nan 8.210 nan 0.000 0.408 120 L N 0.874 121.845 121.223 -0.421 0.000 2.012 120 L HA -0.207 4.134 4.340 0.002 0.000 0.210 120 L C 2.319 179.141 176.870 -0.080 0.000 1.073 120 L CA 1.831 56.396 54.840 -0.459 0.000 0.748 120 L CB -0.598 41.176 42.059 -0.474 0.000 0.891 120 L HN 0.134 nan 8.230 nan 0.000 0.431 121 L N -0.629 120.584 121.223 -0.016 0.000 2.042 121 L HA -0.160 4.181 4.340 0.002 0.000 0.210 121 L C 2.475 179.377 176.870 0.053 0.000 1.076 121 L CA 1.365 56.227 54.840 0.037 0.000 0.749 121 L CB -1.183 40.906 42.059 0.049 0.000 0.893 121 L HN 0.514 nan 8.230 nan 0.000 0.432 122 G N -0.440 108.402 108.800 0.070 0.000 2.446 122 G HA2 -0.348 3.613 3.960 0.002 0.000 0.217 122 G HA3 -0.348 3.613 3.960 0.002 0.000 0.217 122 G C 1.627 176.661 174.900 0.224 0.000 1.168 122 G CA 0.971 46.152 45.100 0.134 0.000 0.771 122 G HN 0.221 nan 8.290 nan 0.000 0.551 123 R N -0.002 120.653 120.500 0.258 0.000 2.080 123 R HA -0.074 4.267 4.340 0.002 0.000 0.236 123 R C 2.780 179.112 176.300 0.054 0.000 1.137 123 R CA 1.718 57.876 56.100 0.095 0.000 0.943 123 R CB -0.435 29.890 30.300 0.041 0.000 0.846 123 R HN 0.270 nan 8.270 nan 0.000 0.431 124 Q N -0.066 119.775 119.800 0.068 0.000 2.030 124 Q HA -0.112 4.229 4.340 0.002 0.000 0.204 124 Q C 2.114 178.147 176.000 0.054 0.000 0.986 124 Q CA 2.077 57.918 55.803 0.064 0.000 0.843 124 Q CB -0.613 28.170 28.738 0.076 0.000 0.904 124 Q HN 0.498 nan 8.270 nan 0.000 0.420 125 V N -3.110 116.834 119.914 0.050 0.000 3.380 125 V HA 0.305 4.427 4.120 0.002 0.000 0.268 125 V C 1.158 177.271 176.094 0.033 0.000 1.168 125 V CA 1.154 63.474 62.300 0.035 0.000 1.156 125 V CB -0.401 31.435 31.823 0.021 0.000 0.785 125 V HN 0.435 nan 8.190 nan 0.000 0.487 126 G N -0.256 108.569 108.800 0.042 0.000 2.141 126 G HA2 -0.171 3.790 3.960 0.002 0.000 0.195 126 G HA3 -0.171 3.790 3.960 0.002 0.000 0.195 126 G C -0.103 174.826 174.900 0.048 0.000 1.012 126 G CA -0.146 44.972 45.100 0.031 0.000 0.696 126 G HN 0.777 nan 8.290 nan 0.000 0.508 127 V N 2.249 122.220 119.914 0.096 0.000 2.415 127 V HA 0.221 4.342 4.120 0.002 0.000 0.267 127 V C 0.311 176.492 176.094 0.145 0.000 1.042 127 V CA -0.318 62.046 62.300 0.107 0.000 1.000 127 V CB 1.242 33.126 31.823 0.102 0.000 1.015 127 V HN 0.303 nan 8.190 nan 0.000 0.478 128 P HA -0.062 nan 4.420 nan 0.000 0.219 128 P C -0.265 176.734 177.300 -0.502 0.000 1.150 128 P CA 1.134 64.068 63.100 -0.276 0.000 0.814 128 P CB 0.327 31.781 31.700 -0.410 0.000 0.787 129 Y N -1.048 119.374 120.300 0.204 0.000 2.545 129 Y HA 0.580 5.132 4.550 0.002 0.000 0.348 129 Y C 0.336 176.293 175.900 0.095 0.000 1.002 129 Y CA -1.078 57.144 58.100 0.203 0.000 1.039 129 Y CB 1.986 40.537 38.460 0.152 0.000 1.271 129 Y HN -0.309 nan 8.280 nan 0.000 0.467 130 I N 3.725 124.431 120.570 0.227 0.000 2.571 130 I HA 0.424 4.595 4.170 0.002 0.000 0.289 130 I C -1.116 174.996 176.117 -0.009 0.000 1.115 130 I CA -0.535 60.746 61.300 -0.032 0.000 1.045 130 I CB 1.954 39.719 38.000 -0.391 0.000 1.238 130 I HN 0.460 nan 8.210 nan 0.000 0.424 131 I N 5.974 126.516 120.570 -0.047 0.000 2.525 131 I HA 0.498 4.669 4.170 0.002 0.000 0.301 131 I C -0.500 175.546 176.117 -0.117 0.000 0.992 131 I CA -0.964 60.239 61.300 -0.162 0.000 1.162 131 I CB 2.285 40.227 38.000 -0.098 0.000 1.332 131 I HN 0.155 nan 8.210 nan 0.000 0.458 132 V N 5.243 125.070 119.914 -0.146 0.000 2.581 132 V HA 0.372 4.493 4.120 0.002 0.000 0.303 132 V C -0.948 175.163 176.094 0.029 0.000 1.041 132 V CA -0.677 61.584 62.300 -0.066 0.000 0.907 132 V CB 1.922 33.683 31.823 -0.103 0.000 0.994 132 V HN 0.448 nan 8.190 nan 0.000 0.442 133 F N 4.691 124.592 119.950 -0.081 0.000 2.513 133 F HA 0.536 5.064 4.527 0.002 0.000 0.358 133 F C -0.325 175.446 175.800 -0.048 0.000 1.118 133 F CA -0.625 57.345 58.000 -0.050 0.000 1.037 133 F CB 1.010 39.992 39.000 -0.031 0.000 1.276 133 F HN 0.329 nan 8.300 nan 0.000 0.446 134 L N 5.797 126.796 121.223 -0.373 0.000 2.485 134 L HA 0.122 4.463 4.340 0.002 0.000 0.279 134 L C 0.018 176.610 176.870 -0.464 0.000 1.124 134 L CA 0.051 54.710 54.840 -0.301 0.000 0.888 134 L CB -0.049 41.871 42.059 -0.232 0.000 1.217 134 L HN 0.620 nan 8.230 nan 0.000 0.464 135 N N 3.103 121.661 118.700 -0.236 0.000 2.476 135 N HA 0.237 4.978 4.740 0.002 0.000 0.276 135 N C -0.106 175.307 175.510 -0.162 0.000 1.204 135 N CA -0.413 52.537 53.050 -0.167 0.000 0.974 135 N CB 0.859 39.395 38.487 0.081 0.000 1.204 135 N HN 0.358 nan 8.380 nan 0.000 0.543 136 K N -0.351 119.943 120.400 -0.178 0.000 3.160 136 K HA -0.199 4.122 4.320 0.002 0.000 0.280 136 K C 0.253 176.730 176.600 -0.205 0.000 1.154 136 K CA 0.409 56.584 56.287 -0.187 0.000 0.822 136 K CB -2.201 30.232 32.500 -0.111 0.000 1.239 136 K HN 0.463 nan 8.250 nan 0.000 0.489 137 C N 1.544 120.679 119.300 -0.276 0.000 2.491 137 C HA -0.060 4.401 4.460 0.002 0.000 0.277 137 C C 1.972 176.888 174.990 -0.125 0.000 1.455 137 C CA 0.823 59.746 59.018 -0.157 0.000 1.758 137 C CB -0.748 26.955 27.740 -0.061 0.000 1.745 137 C HN 0.595 nan 8.230 nan 0.000 0.558 138 D N -0.084 120.121 120.400 -0.325 0.000 2.352 138 D HA -0.072 4.569 4.640 0.002 0.000 0.232 138 D C 1.573 177.837 176.300 -0.061 0.000 1.055 138 D CA 0.702 54.595 54.000 -0.178 0.000 0.891 138 D CB -0.113 40.453 40.800 -0.391 0.000 0.897 138 D HN 0.372 nan 8.370 nan 0.000 0.529 139 M N 0.210 119.769 119.600 -0.068 0.000 2.730 139 M HA 0.142 4.623 4.480 0.002 0.000 0.258 139 M C 0.731 177.023 176.300 -0.014 0.000 1.279 139 M CA 0.239 55.515 55.300 -0.039 0.000 1.183 139 M CB 0.553 33.121 32.600 -0.053 0.000 1.291 139 M HN -0.190 nan 8.290 nan 0.000 0.518 140 V N 2.579 122.486 119.914 -0.012 0.000 2.863 140 V HA 0.207 4.328 4.120 0.002 0.000 0.307 140 V C -0.219 175.891 176.094 0.026 0.000 1.061 140 V CA -0.307 61.994 62.300 0.001 0.000 1.024 140 V CB 1.296 33.113 31.823 -0.010 0.000 1.049 140 V HN 0.454 nan 8.190 nan 0.000 0.471 141 D N -0.344 120.069 120.400 0.022 0.000 2.881 141 D HA 0.142 4.783 4.640 0.002 0.000 0.325 141 D C -0.606 175.704 176.300 0.016 0.000 1.621 141 D CA -0.245 53.773 54.000 0.029 0.000 0.785 141 D CB 0.012 40.830 40.800 0.031 0.000 1.233 141 D HN 0.434 nan 8.370 nan 0.000 0.447 142 D N 1.231 121.637 120.400 0.010 0.000 2.446 142 D HA 0.104 4.745 4.640 0.002 0.000 0.251 142 D C 0.996 177.298 176.300 0.002 0.000 1.137 142 D CA -0.249 53.753 54.000 0.004 0.000 0.890 142 D CB 1.275 42.075 40.800 0.000 0.000 1.071 142 D HN -0.182 nan 8.370 nan 0.000 0.528 143 E N 2.061 122.262 120.200 0.003 0.000 2.187 143 E HA -0.232 4.119 4.350 0.002 0.000 0.199 143 E C 1.138 177.736 176.600 -0.004 0.000 1.004 143 E CA 0.952 57.353 56.400 0.001 0.000 0.813 143 E CB 0.357 30.057 29.700 -0.000 0.000 0.736 143 E HN 0.701 nan 8.360 nan 0.000 0.468 144 E N 0.235 120.432 120.200 -0.004 0.000 2.046 144 E HA -0.103 4.248 4.350 0.002 0.000 0.190 144 E C 2.352 178.947 176.600 -0.008 0.000 0.982 144 E CA 0.390 56.786 56.400 -0.006 0.000 0.800 144 E CB 0.042 29.740 29.700 -0.005 0.000 0.756 144 E HN 0.167 nan 8.360 nan 0.000 0.449 145 L N 0.726 121.944 121.223 -0.008 0.000 2.012 145 L HA -0.245 4.096 4.340 0.002 0.000 0.210 145 L C 2.559 179.419 176.870 -0.016 0.000 1.073 145 L CA 1.020 55.853 54.840 -0.012 0.000 0.748 145 L CB -0.509 41.543 42.059 -0.012 0.000 0.891 145 L HN 0.271 nan 8.230 nan 0.000 0.431 146 L N -0.589 120.624 121.223 -0.016 0.000 2.017 146 L HA -0.220 4.121 4.340 0.002 0.000 0.208 146 L C 2.561 179.417 176.870 -0.024 0.000 1.073 146 L CA 1.390 56.217 54.840 -0.022 0.000 0.745 146 L CB -0.668 41.380 42.059 -0.017 0.000 0.894 146 L HN 0.322 nan 8.230 nan 0.000 0.432 147 E N -0.092 120.098 120.200 -0.017 0.000 2.209 147 E HA -0.232 4.119 4.350 0.002 0.000 0.196 147 E C 2.154 178.744 176.600 -0.017 0.000 0.993 147 E CA 0.935 57.325 56.400 -0.017 0.000 0.819 147 E CB -0.011 29.682 29.700 -0.012 0.000 0.745 147 E HN 0.267 nan 8.360 nan 0.000 0.477 148 L N 0.077 121.291 121.223 -0.016 0.000 2.023 148 L HA -0.143 4.198 4.340 0.002 0.000 0.205 148 L C 2.382 179.241 176.870 -0.019 0.000 1.073 148 L CA 1.163 55.993 54.840 -0.015 0.000 0.745 148 L CB -0.895 41.156 42.059 -0.014 0.000 0.900 148 L HN -0.017 nan 8.230 nan 0.000 0.435 149 V N -0.367 119.532 119.914 -0.024 0.000 2.287 149 V HA -0.313 3.808 4.120 0.002 0.000 0.248 149 V C 2.411 178.486 176.094 -0.032 0.000 1.053 149 V CA 1.763 64.045 62.300 -0.030 0.000 1.027 149 V CB -0.742 31.057 31.823 -0.039 0.000 0.646 149 V HN 0.481 nan 8.190 nan 0.000 0.447 150 E N -0.106 120.073 120.200 -0.035 0.000 2.049 150 E HA -0.276 4.075 4.350 0.002 0.000 0.198 150 E C 2.242 178.827 176.600 -0.026 0.000 1.007 150 E CA 1.830 58.207 56.400 -0.038 0.000 0.809 150 E CB -0.315 29.361 29.700 -0.041 0.000 0.749 150 E HN 0.547 nan 8.360 nan 0.000 0.450 151 M N 0.522 120.110 119.600 -0.019 0.000 2.108 151 M HA -0.219 4.263 4.480 0.002 0.000 0.261 151 M C 2.352 178.648 176.300 -0.006 0.000 1.066 151 M CA 1.449 56.743 55.300 -0.011 0.000 1.107 151 M CB -0.264 32.331 32.600 -0.009 0.000 1.356 151 M HN 0.106 nan 8.290 nan 0.000 0.406 152 E N 0.100 120.295 120.200 -0.009 0.000 2.038 152 E HA -0.195 4.156 4.350 0.002 0.000 0.195 152 E C 1.909 178.510 176.600 0.002 0.000 1.000 152 E CA 1.703 58.100 56.400 -0.005 0.000 0.803 152 E CB 0.062 29.756 29.700 -0.010 0.000 0.750 152 E HN 0.272 nan 8.360 nan 0.000 0.448 153 V N 1.141 121.050 119.914 -0.008 0.000 2.287 153 V HA -0.300 3.821 4.120 0.002 0.000 0.248 153 V C 2.357 178.457 176.094 0.010 0.000 1.053 153 V CA 2.178 64.474 62.300 -0.006 0.000 1.027 153 V CB -0.568 31.237 31.823 -0.031 0.000 0.646 153 V HN 0.276 nan 8.190 nan 0.000 0.447 154 R N -0.200 120.302 120.500 0.002 0.000 2.127 154 R HA -0.219 4.123 4.340 0.002 0.000 0.238 154 R C 2.351 178.674 176.300 0.039 0.000 1.134 154 R CA 1.743 57.853 56.100 0.016 0.000 0.975 154 R CB -0.332 29.971 30.300 0.004 0.000 0.865 154 R HN 0.698 nan 8.270 nan 0.000 0.447 155 E N 0.906 121.123 120.200 0.029 0.000 2.047 155 E HA -0.185 4.166 4.350 0.002 0.000 0.191 155 E C 1.933 178.564 176.600 0.052 0.000 0.987 155 E CA 0.669 57.087 56.400 0.030 0.000 0.799 155 E CB 0.026 29.735 29.700 0.014 0.000 0.752 155 E HN 0.090 nan 8.360 nan 0.000 0.449 156 L N 1.266 122.530 121.223 0.068 0.000 2.042 156 L HA -0.182 4.159 4.340 0.002 0.000 0.210 156 L C 2.146 179.149 176.870 0.221 0.000 1.076 156 L CA 1.608 56.525 54.840 0.127 0.000 0.749 156 L CB -0.715 41.405 42.059 0.102 0.000 0.893 156 L HN 0.275 nan 8.230 nan 0.000 0.432 157 L N -1.410 119.920 121.223 0.177 0.000 2.017 157 L HA -0.198 4.143 4.340 0.002 0.000 0.208 157 L C 2.453 179.505 176.870 0.302 0.000 1.073 157 L CA 1.400 56.398 54.840 0.264 0.000 0.745 157 L CB -0.663 41.495 42.059 0.165 0.000 0.894 157 L HN 0.194 nan 8.230 nan 0.000 0.432 158 S N -0.798 115.002 115.700 0.167 0.000 2.383 158 S HA -0.289 4.182 4.470 0.002 0.000 0.229 158 S C 1.907 176.529 174.600 0.038 0.000 1.030 158 S CA 1.256 59.517 58.200 0.102 0.000 1.002 158 S CB -0.253 62.980 63.200 0.054 0.000 0.829 158 S HN 0.402 nan 8.310 nan 0.000 0.467 159 Q N -0.534 119.265 119.800 -0.002 0.000 2.181 159 Q HA -0.125 4.216 4.340 0.002 0.000 0.205 159 Q C 0.316 176.073 176.000 -0.405 0.000 0.980 159 Q CA 1.324 56.997 55.803 -0.216 0.000 0.862 159 Q CB -0.022 28.543 28.738 -0.288 0.000 0.905 159 Q HN 0.669 nan 8.270 nan 0.000 0.429 160 Y N -0.121 120.227 120.300 0.079 0.000 2.708 160 Y HA 0.153 4.705 4.550 0.002 0.000 0.287 160 Y C -0.408 175.422 175.900 -0.117 0.000 1.145 160 Y CA -0.301 57.822 58.100 0.039 0.000 1.249 160 Y CB 0.737 39.286 38.460 0.149 0.000 1.152 160 Y HN 0.090 nan 8.280 nan 0.000 0.532 161 D N -1.148 119.241 120.400 -0.019 0.000 3.090 161 D HA -0.211 4.430 4.640 0.002 0.000 0.215 161 D C -0.671 175.513 176.300 -0.193 0.000 1.140 161 D CA 0.736 54.660 54.000 -0.127 0.000 0.937 161 D CB -1.526 39.160 40.800 -0.191 0.000 1.108 161 D HN 0.217 nan 8.370 nan 0.000 0.420 162 F N 0.741 120.740 119.950 0.082 0.000 2.399 162 F HA 0.318 4.846 4.527 0.002 0.000 0.334 162 F C -1.450 174.396 175.800 0.077 0.000 1.097 162 F CA -2.201 55.846 58.000 0.077 0.000 1.076 162 F CB 0.693 39.749 39.000 0.092 0.000 1.162 162 F HN -0.298 nan 8.300 nan 0.000 0.495 163 P HA 0.004 nan 4.420 nan 0.000 0.245 163 P C 0.925 178.327 177.300 0.169 0.000 1.670 163 P CA 0.391 63.608 63.100 0.195 0.000 1.146 163 P CB -0.269 31.561 31.700 0.217 0.000 1.954 164 G N 2.061 110.947 108.800 0.143 0.000 2.499 164 G HA2 -0.248 3.713 3.960 0.002 0.000 0.221 164 G HA3 -0.248 3.713 3.960 0.002 0.000 0.221 164 G C 1.091 176.022 174.900 0.051 0.000 1.109 164 G CA 0.498 45.654 45.100 0.092 0.000 0.749 164 G HN 0.289 nan 8.290 nan 0.000 0.568 165 D N 0.637 121.073 120.400 0.059 0.000 2.197 165 D HA -0.035 4.606 4.640 0.002 0.000 0.212 165 D C 1.514 177.836 176.300 0.037 0.000 0.963 165 D CA 0.661 54.684 54.000 0.039 0.000 0.864 165 D CB -0.135 40.691 40.800 0.042 0.000 1.009 165 D HN 0.168 nan 8.370 nan 0.000 0.479 166 D N 0.633 121.077 120.400 0.074 0.000 2.349 166 D HA -0.017 4.624 4.640 0.002 0.000 0.224 166 D C 0.205 176.528 176.300 0.038 0.000 1.029 166 D CA 0.354 54.409 54.000 0.091 0.000 0.879 166 D CB -0.068 40.834 40.800 0.170 0.000 0.906 166 D HN -0.004 nan 8.370 nan 0.000 0.528 167 T N 3.086 117.631 114.554 -0.014 0.000 2.853 167 T HA 0.174 4.525 4.350 0.002 0.000 0.298 167 T C -2.345 172.141 174.700 -0.358 0.000 0.978 167 T CA -0.943 61.048 62.100 -0.182 0.000 1.152 167 T CB 1.223 70.038 68.868 -0.089 0.000 0.914 167 T HN -0.053 nan 8.240 nan 0.000 0.539 168 P HA 0.376 nan 4.420 nan 0.000 0.276 168 P C -0.658 176.292 177.300 -0.583 0.000 1.230 168 P CA -0.235 62.362 63.100 -0.838 0.000 0.776 168 P CB 0.503 31.242 31.700 -1.603 0.000 0.888 169 I N 2.619 122.934 120.570 -0.424 0.000 2.478 169 I HA 0.269 4.440 4.170 0.002 0.000 0.287 169 I C -0.587 175.431 176.117 -0.164 0.000 1.042 169 I CA -1.048 60.106 61.300 -0.244 0.000 1.067 169 I CB 2.150 40.051 38.000 -0.164 0.000 1.233 169 I HN -0.042 nan 8.210 nan 0.000 0.431 170 V N 6.615 126.471 119.914 -0.095 0.000 2.472 170 V HA 0.441 4.562 4.120 0.002 0.000 0.290 170 V C 0.190 176.160 176.094 -0.206 0.000 1.037 170 V CA -0.694 61.599 62.300 -0.012 0.000 0.908 170 V CB 1.764 33.716 31.823 0.214 0.000 0.985 170 V HN 0.645 nan 8.190 nan 0.000 0.454 171 R N 3.154 123.577 120.500 -0.128 0.000 2.229 171 R HA 0.693 5.034 4.340 0.002 0.000 0.332 171 R C 0.237 176.493 176.300 -0.074 0.000 0.989 171 R CA -0.183 55.821 56.100 -0.162 0.000 0.842 171 R CB 1.570 31.853 30.300 -0.028 0.000 1.119 171 R HN 0.934 nan 8.270 nan 0.000 0.456 172 G N 0.020 108.607 108.800 -0.355 0.000 2.782 172 G HA2 0.396 4.357 3.960 0.002 0.000 0.304 172 G HA3 0.396 4.357 3.960 0.002 0.000 0.304 172 G C -1.437 173.204 174.900 -0.432 0.000 1.315 172 G CA -0.427 44.635 45.100 -0.063 0.000 0.791 172 G HN 0.337 nan 8.290 nan 0.000 0.519 173 S N -1.144 114.313 115.700 -0.405 0.000 2.775 173 S HA 0.547 5.018 4.470 0.002 0.000 0.277 173 S C 0.960 175.466 174.600 -0.157 0.000 1.156 173 S CA 0.666 58.525 58.200 -0.568 0.000 1.081 173 S CB 1.019 63.364 63.200 -1.426 0.000 1.054 173 S HN 1.638 nan 8.310 nan 0.000 0.482 174 A N 4.506 127.345 122.820 0.032 0.000 1.972 174 A HA 0.044 4.365 4.320 0.002 0.000 0.219 174 A C 1.851 179.404 177.584 -0.051 0.000 1.169 174 A CA 1.388 53.439 52.037 0.024 0.000 0.635 174 A CB -0.561 18.454 19.000 0.026 0.000 0.810 174 A HN 0.840 nan 8.150 nan 0.000 0.446 175 L N 0.001 121.163 121.223 -0.102 0.000 2.007 175 L HA -0.078 4.263 4.340 0.002 0.000 0.205 175 L C 2.224 179.040 176.870 -0.090 0.000 1.073 175 L CA 2.158 56.941 54.840 -0.094 0.000 0.744 175 L CB -0.679 41.314 42.059 -0.109 0.000 0.898 175 L HN 0.308 nan 8.230 nan 0.000 0.435 176 K N -0.365 119.932 120.400 -0.172 0.000 2.097 176 K HA -0.113 4.208 4.320 0.002 0.000 0.206 176 K C 2.020 178.654 176.600 0.057 0.000 1.049 176 K CA 1.316 57.556 56.287 -0.078 0.000 0.933 176 K CB -0.454 31.929 32.500 -0.196 0.000 0.717 176 K HN 0.455 nan 8.250 nan 0.000 0.442 177 A N 1.613 124.477 122.820 0.073 0.000 1.940 177 A HA -0.173 4.148 4.320 0.002 0.000 0.219 177 A C 2.102 179.719 177.584 0.055 0.000 1.176 177 A CA 1.239 53.355 52.037 0.132 0.000 0.631 177 A CB -0.462 18.617 19.000 0.132 0.000 0.814 177 A HN 0.198 nan 8.150 nan 0.000 0.446 178 L N -0.031 121.199 121.223 0.012 0.000 2.217 178 L HA -0.054 4.287 4.340 0.002 0.000 0.211 178 L C 2.013 178.886 176.870 0.005 0.000 1.107 178 L CA 1.924 56.760 54.840 -0.007 0.000 0.783 178 L CB -0.541 41.503 42.059 -0.025 0.000 0.919 178 L HN 0.501 nan 8.230 nan 0.000 0.442 179 E N -1.170 119.040 120.200 0.016 0.000 2.347 179 E HA 0.064 4.415 4.350 0.002 0.000 0.196 179 E C 1.492 178.113 176.600 0.035 0.000 1.008 179 E CA 0.641 57.055 56.400 0.022 0.000 0.852 179 E CB -0.021 29.694 29.700 0.025 0.000 0.783 179 E HN 0.620 nan 8.360 nan 0.000 0.505 180 G N 1.723 110.553 108.800 0.050 0.000 2.253 180 G HA2 -0.231 3.730 3.960 0.002 0.000 0.209 180 G HA3 -0.231 3.730 3.960 0.002 0.000 0.209 180 G C 0.089 175.031 174.900 0.070 0.000 0.997 180 G CA -0.065 45.065 45.100 0.049 0.000 0.640 180 G HN 0.294 nan 8.290 nan 0.000 0.496 181 D N 1.796 122.261 120.400 0.108 0.000 2.433 181 D HA 0.409 5.050 4.640 0.002 0.000 0.274 181 D C 1.692 178.063 176.300 0.118 0.000 1.344 181 D CA 0.842 54.923 54.000 0.134 0.000 0.989 181 D CB 0.581 41.534 40.800 0.255 0.000 1.116 181 D HN 0.628 nan 8.370 nan 0.000 0.533 182 A N 4.313 127.163 122.820 0.049 0.000 2.070 182 A HA -0.219 4.102 4.320 0.002 0.000 0.220 182 A C 1.902 179.471 177.584 -0.025 0.000 1.159 182 A CA 1.635 53.684 52.037 0.020 0.000 0.656 182 A CB -0.439 18.561 19.000 -0.000 0.000 0.800 182 A HN 0.780 nan 8.150 nan 0.000 0.453 183 E N -1.978 118.164 120.200 -0.097 0.000 2.268 183 E HA -0.204 4.147 4.350 0.002 0.000 0.195 183 E C 1.643 178.028 176.600 -0.359 0.000 0.995 183 E CA 0.911 57.156 56.400 -0.257 0.000 0.836 183 E CB -0.353 29.121 29.700 -0.376 0.000 0.763 183 E HN 0.844 nan 8.360 nan 0.000 0.491 184 W N 1.602 122.910 121.300 0.013 0.000 2.630 184 W HA 0.153 4.814 4.660 0.001 0.000 0.271 184 W C 2.073 178.614 176.519 0.037 0.000 1.244 184 W CA 0.099 57.461 57.345 0.027 0.000 1.353 184 W CB 0.465 29.942 29.460 0.028 0.000 1.080 184 W HN 0.026 nan 8.180 nan 0.000 0.594 185 E N 0.536 120.867 120.200 0.218 0.000 2.204 185 E HA -0.199 4.152 4.350 0.002 0.000 0.195 185 E C 2.256 178.912 176.600 0.094 0.000 0.990 185 E CA 1.108 57.586 56.400 0.130 0.000 0.821 185 E CB -0.329 29.414 29.700 0.072 0.000 0.750 185 E HN 0.247 nan 8.360 nan 0.000 0.477 186 A N 2.116 124.974 122.820 0.062 0.000 1.908 186 A HA -0.229 4.092 4.320 0.002 0.000 0.218 186 A C 1.974 179.603 177.584 0.075 0.000 1.181 186 A CA 1.394 53.448 52.037 0.029 0.000 0.627 186 A CB -0.216 18.768 19.000 -0.028 0.000 0.818 186 A HN -0.008 nan 8.150 nan 0.000 0.445 187 K N -0.124 120.365 120.400 0.150 0.000 2.147 187 K HA -0.059 4.262 4.320 0.002 0.000 0.205 187 K C 1.759 178.512 176.600 0.255 0.000 1.049 187 K CA 0.865 57.291 56.287 0.233 0.000 0.936 187 K CB -0.662 32.061 32.500 0.372 0.000 0.722 187 K HN 0.475 nan 8.250 nan 0.000 0.446 188 I N 1.315 122.002 120.570 0.195 0.000 2.179 188 I HA -0.200 3.971 4.170 0.002 0.000 0.242 188 I C 2.312 178.446 176.117 0.029 0.000 1.088 188 I CA 1.090 62.437 61.300 0.079 0.000 1.357 188 I CB -1.111 36.891 38.000 0.004 0.000 1.051 188 I HN 0.053 nan 8.210 nan 0.000 0.409 189 L N 0.124 121.363 121.223 0.027 0.000 2.131 189 L HA -0.198 4.143 4.340 0.002 0.000 0.210 189 L C 2.509 179.374 176.870 -0.009 0.000 1.092 189 L CA 1.178 56.015 54.840 -0.004 0.000 0.759 189 L CB -0.521 41.533 42.059 -0.008 0.000 0.903 189 L HN 0.337 nan 8.230 nan 0.000 0.435 190 E N 0.459 120.677 120.200 0.029 0.000 2.072 190 E HA -0.255 4.096 4.350 0.002 0.000 0.191 190 E C 2.205 178.841 176.600 0.060 0.000 0.985 190 E CA 0.961 57.361 56.400 0.000 0.000 0.801 190 E CB 0.045 29.805 29.700 0.100 0.000 0.750 190 E HN 0.278 nan 8.360 nan 0.000 0.452 191 L N 0.970 122.307 121.223 0.190 0.000 2.012 191 L HA -0.126 4.215 4.340 0.002 0.000 0.210 191 L C 2.255 179.199 176.870 0.123 0.000 1.073 191 L CA 2.295 57.284 54.840 0.249 0.000 0.748 191 L CB -0.778 41.370 42.059 0.147 0.000 0.891 191 L HN 0.122 nan 8.230 nan 0.000 0.431 192 A N -0.604 122.224 122.820 0.013 0.000 1.978 192 A HA -0.084 4.237 4.320 0.002 0.000 0.220 192 A C 2.316 179.900 177.584 0.001 0.000 1.170 192 A CA 1.513 53.535 52.037 -0.025 0.000 0.636 192 A CB -1.542 17.432 19.000 -0.043 0.000 0.810 192 A HN 0.566 nan 8.150 nan 0.000 0.448 193 G N -1.321 107.439 108.800 -0.067 0.000 2.402 193 G HA2 -0.117 3.844 3.960 0.002 0.000 0.216 193 G HA3 -0.117 3.844 3.960 0.002 0.000 0.216 193 G C 1.272 176.088 174.900 -0.140 0.000 1.162 193 G CA 1.016 46.023 45.100 -0.155 0.000 0.777 193 G HN 0.424 nan 8.290 nan 0.000 0.539 194 F N 0.681 120.658 119.950 0.044 0.000 2.259 194 F HA 0.176 4.704 4.527 0.002 0.000 0.298 194 F C 2.569 178.425 175.800 0.094 0.000 1.088 194 F CA 0.330 58.365 58.000 0.057 0.000 1.358 194 F CB -0.374 38.627 39.000 0.001 0.000 1.040 194 F HN 0.019 nan 8.300 nan 0.000 0.505 195 L N -0.434 120.922 121.223 0.221 0.000 2.046 195 L HA -0.241 4.100 4.340 0.002 0.000 0.208 195 L C 2.120 179.135 176.870 0.242 0.000 1.077 195 L CA 1.356 56.288 54.840 0.152 0.000 0.747 195 L CB -0.621 41.372 42.059 -0.111 0.000 0.896 195 L HN 0.036 nan 8.230 nan 0.000 0.432 196 D N -0.630 119.901 120.400 0.219 0.000 2.117 196 D HA -0.128 4.513 4.640 0.002 0.000 0.198 196 D C 2.374 178.754 176.300 0.134 0.000 0.982 196 D CA 1.750 55.873 54.000 0.205 0.000 0.828 196 D CB 0.054 40.939 40.800 0.142 0.000 0.967 196 D HN 0.367 nan 8.370 nan 0.000 0.464 197 S N -1.040 114.741 115.700 0.135 0.000 2.427 197 S HA -0.073 4.398 4.470 0.002 0.000 0.224 197 S C 2.114 176.811 174.600 0.161 0.000 1.047 197 S CA -0.021 58.254 58.200 0.125 0.000 0.953 197 S CB -0.587 62.681 63.200 0.113 0.000 0.824 197 S HN 0.216 nan 8.310 nan 0.000 0.502 198 Y N 2.281 122.635 120.300 0.090 0.000 2.243 198 Y HA 0.382 4.933 4.550 0.001 0.000 0.293 198 Y C 0.626 176.401 175.900 -0.210 0.000 1.124 198 Y CA 0.136 58.240 58.100 0.008 0.000 1.159 198 Y CB -0.117 38.399 38.460 0.093 0.000 1.008 198 Y HN 0.170 nan 8.280 nan 0.000 0.527 199 I N 4.443 124.958 120.570 -0.091 0.000 2.396 199 I HA 0.161 4.332 4.170 0.002 0.000 0.289 199 I C -2.111 173.859 176.117 -0.245 0.000 1.056 199 I CA -1.964 59.149 61.300 -0.312 0.000 1.365 199 I CB 0.726 38.733 38.000 0.011 0.000 1.407 199 I HN 0.057 nan 8.210 nan 0.000 0.509 200 P HA 0.074 nan 4.420 nan 0.000 0.277 200 P C -0.570 176.699 177.300 -0.051 0.000 1.240 200 P CA -0.499 62.504 63.100 -0.160 0.000 0.798 200 P CB 0.745 32.356 31.700 -0.149 0.000 0.979 201 E N 3.903 124.091 120.200 -0.021 0.000 2.480 201 E HA 0.049 4.400 4.350 0.002 0.000 0.258 201 E C -1.522 175.089 176.600 0.018 0.000 0.984 201 E CA -1.286 55.112 56.400 -0.003 0.000 0.930 201 E CB -0.163 29.533 29.700 -0.007 0.000 0.936 201 E HN 0.303 nan 8.360 nan 0.000 0.466 202 P HA -0.012 nan 4.420 nan 0.000 0.272 202 P C -0.767 176.554 177.300 0.036 0.000 1.223 202 P CA -0.068 63.061 63.100 0.048 0.000 0.784 202 P CB 0.788 32.519 31.700 0.052 0.000 0.923 203 E N 2.054 122.280 120.200 0.043 0.000 2.257 203 E HA 0.074 4.425 4.350 0.002 0.000 0.278 203 E C -0.036 176.583 176.600 0.032 0.000 1.049 203 E CA -0.402 56.019 56.400 0.036 0.000 0.876 203 E CB 0.435 30.158 29.700 0.039 0.000 1.035 203 E HN 0.254 nan 8.360 nan 0.000 0.419 204 R N 2.394 122.911 120.500 0.027 0.000 2.641 204 R HA 0.132 4.473 4.340 0.002 0.000 0.269 204 R C 1.061 177.378 176.300 0.029 0.000 1.074 204 R CA 0.459 56.575 56.100 0.026 0.000 1.133 204 R CB 0.756 31.069 30.300 0.023 0.000 1.029 204 R HN 0.744 nan 8.270 nan 0.000 0.488 205 A N 3.897 126.734 122.820 0.028 0.000 1.883 205 A HA -0.190 4.131 4.320 0.002 0.000 0.217 205 A C 1.911 179.519 177.584 0.039 0.000 1.186 205 A CA 1.764 53.819 52.037 0.030 0.000 0.624 205 A CB -0.813 18.203 19.000 0.028 0.000 0.822 205 A HN 0.807 nan 8.150 nan 0.000 0.444 206 I N -1.913 118.682 120.570 0.041 0.000 2.567 206 I HA -0.159 4.013 4.170 0.002 0.000 0.257 206 I C 0.795 176.942 176.117 0.050 0.000 1.184 206 I CA 1.560 62.890 61.300 0.051 0.000 1.451 206 I CB -0.743 37.282 38.000 0.042 0.000 1.089 206 I HN 0.124 nan 8.210 nan 0.000 0.441 207 D N 1.695 122.119 120.400 0.041 0.000 2.347 207 D HA 0.065 4.706 4.640 0.002 0.000 0.213 207 D C 0.728 177.053 176.300 0.042 0.000 0.985 207 D CA 0.558 54.581 54.000 0.038 0.000 0.879 207 D CB 0.239 41.058 40.800 0.031 0.000 0.919 207 D HN 0.471 nan 8.370 nan 0.000 0.526 208 K N 1.117 121.544 120.400 0.044 0.000 2.107 208 K HA 0.304 4.625 4.320 0.002 0.000 0.251 208 K C -2.478 174.157 176.600 0.059 0.000 1.012 208 K CA -1.619 54.693 56.287 0.042 0.000 0.920 208 K CB 0.363 32.882 32.500 0.031 0.000 1.033 208 K HN -0.192 nan 8.250 nan 0.000 0.478 209 P HA -0.062 nan 4.420 nan 0.000 0.268 209 P C -0.704 176.657 177.300 0.101 0.000 1.205 209 P CA -0.129 63.019 63.100 0.080 0.000 0.771 209 P CB 0.259 31.992 31.700 0.056 0.000 0.858 210 F N 4.561 124.518 119.950 0.011 0.000 2.602 210 F HA 0.203 4.731 4.527 0.002 0.000 0.385 210 F C -0.403 175.404 175.800 0.011 0.000 1.063 210 F CA 0.493 58.500 58.000 0.011 0.000 1.233 210 F CB -0.043 38.963 39.000 0.010 0.000 1.067 210 F HN 0.084 nan 8.300 nan 0.000 0.564 211 L N 9.004 129.689 121.223 -0.897 0.000 2.505 211 L HA 0.533 4.874 4.340 0.002 0.000 0.266 211 L C -2.259 174.131 176.870 -0.800 0.000 0.954 211 L CA -0.894 53.517 54.840 -0.715 0.000 0.852 211 L CB 1.763 43.645 42.059 -0.295 0.000 1.282 211 L HN 0.760 nan 8.230 nan 0.000 0.403 212 L N 7.281 128.105 121.223 -0.664 0.000 2.446 212 L HA 0.659 5.001 4.340 0.002 0.000 0.268 212 L C -2.638 174.143 176.870 -0.148 0.000 0.975 212 L CA -1.069 53.568 54.840 -0.338 0.000 0.848 212 L CB 2.258 44.203 42.059 -0.189 0.000 1.225 212 L HN 0.360 nan 8.230 nan 0.000 0.410 213 P HA 0.292 nan 4.420 nan 0.000 0.276 213 P C -0.498 176.791 177.300 -0.019 0.000 1.253 213 P CA 0.124 63.195 63.100 -0.049 0.000 0.766 213 P CB 0.548 32.229 31.700 -0.031 0.000 0.845 214 I N 3.295 123.856 120.570 -0.015 0.000 2.517 214 I HA -0.023 4.148 4.170 0.002 0.000 0.285 214 I C 1.469 177.587 176.117 0.002 0.000 1.106 214 I CA 0.751 62.051 61.300 0.001 0.000 1.402 214 I CB 0.421 38.416 38.000 -0.007 0.000 1.399 214 I HN 0.447 nan 8.210 nan 0.000 0.535 215 E N 2.609 122.820 120.200 0.019 0.000 2.340 215 E HA 0.059 4.410 4.350 0.002 0.000 0.198 215 E C -0.207 176.396 176.600 0.004 0.000 0.961 215 E CA 0.374 56.788 56.400 0.024 0.000 0.905 215 E CB 0.562 30.291 29.700 0.047 0.000 0.884 215 E HN 0.566 nan 8.360 nan 0.000 0.491 216 D N -1.293 119.100 120.400 -0.012 0.000 2.671 216 D HA 0.274 4.915 4.640 0.002 0.000 0.273 216 D C -1.672 174.506 176.300 -0.204 0.000 1.264 216 D CA -0.501 53.422 54.000 -0.128 0.000 0.788 216 D CB 2.311 43.066 40.800 -0.076 0.000 1.324 216 D HN -0.211 nan 8.370 nan 0.000 0.424 217 V N 1.227 120.841 119.914 -0.500 0.000 2.841 217 V HA 0.743 4.864 4.120 0.002 0.000 0.310 217 V C -0.795 174.829 176.094 -0.783 0.000 1.090 217 V CA -0.679 61.385 62.300 -0.394 0.000 0.930 217 V CB 1.779 33.474 31.823 -0.213 0.000 1.014 217 V HN 0.475 nan 8.190 nan 0.000 0.425 218 F N 0.359 120.307 119.950 -0.004 0.000 2.664 218 F HA 0.715 5.243 4.527 0.002 0.000 0.317 218 F C 0.161 175.958 175.800 -0.005 0.000 1.108 218 F CA -0.783 57.213 58.000 -0.007 0.000 0.957 218 F CB 2.309 41.301 39.000 -0.013 0.000 1.365 218 F HN 0.363 nan 8.300 nan 0.000 0.475 219 S N 1.517 117.350 115.700 0.222 0.000 2.756 219 S HA 0.637 5.108 4.470 0.002 0.000 0.303 219 S C -0.958 173.702 174.600 0.099 0.000 1.135 219 S CA -0.413 57.857 58.200 0.116 0.000 1.066 219 S CB 0.172 63.413 63.200 0.069 0.000 1.008 219 S HN 0.459 nan 8.310 nan 0.000 0.482 220 I N 3.445 124.058 120.570 0.071 0.000 2.365 220 I HA 0.211 4.382 4.170 0.002 0.000 0.291 220 I C 0.634 176.767 176.117 0.027 0.000 1.004 220 I CA -0.535 60.786 61.300 0.035 0.000 1.311 220 I CB 1.546 39.556 38.000 0.017 0.000 1.401 220 I HN 0.507 nan 8.210 nan 0.000 0.491 221 S N 5.111 120.822 115.700 0.019 0.000 2.998 221 S HA -0.000 4.471 4.470 0.002 0.000 0.348 221 S C 1.314 175.923 174.600 0.014 0.000 1.210 221 S CA 0.635 58.844 58.200 0.016 0.000 1.118 221 S CB -0.123 63.084 63.200 0.011 0.000 0.832 221 S HN 1.149 nan 8.310 nan 0.000 0.516 222 G N 3.250 112.059 108.800 0.014 0.000 2.228 222 G HA2 -0.342 3.619 3.960 0.002 0.000 0.270 222 G HA3 -0.342 3.619 3.960 0.002 0.000 0.270 222 G C 1.035 175.943 174.900 0.012 0.000 0.976 222 G CA 0.721 45.828 45.100 0.012 0.000 0.636 222 G HN 0.613 nan 8.290 nan 0.000 0.542 223 R N 0.054 120.563 120.500 0.015 0.000 2.167 223 R HA 0.441 4.782 4.340 0.002 0.000 0.201 223 R C 1.461 177.772 176.300 0.018 0.000 1.024 223 R CA 1.569 57.678 56.100 0.015 0.000 1.053 223 R CB 0.361 30.670 30.300 0.015 0.000 0.987 223 R HN 1.249 nan 8.270 nan 0.000 0.493 224 G N -0.449 108.365 108.800 0.024 0.000 2.278 224 G HA2 -0.145 3.816 3.960 0.002 0.000 0.265 224 G HA3 -0.145 3.816 3.960 0.002 0.000 0.265 224 G C -1.170 173.754 174.900 0.040 0.000 1.329 224 G CA -0.787 44.329 45.100 0.027 0.000 1.017 224 G HN 0.048 nan 8.290 nan 0.000 0.472 225 T N 0.559 115.136 114.554 0.038 0.000 2.806 225 T HA 0.570 4.921 4.350 0.002 0.000 0.290 225 T C -0.010 174.728 174.700 0.063 0.000 0.966 225 T CA -0.276 61.854 62.100 0.050 0.000 1.060 225 T CB 1.604 70.490 68.868 0.030 0.000 0.927 225 T HN 1.038 nan 8.240 nan 0.000 0.485 226 V N 4.098 124.073 119.914 0.101 0.000 2.409 226 V HA 0.508 4.629 4.120 0.002 0.000 0.291 226 V C 0.188 176.371 176.094 0.149 0.000 1.020 226 V CA -1.046 61.327 62.300 0.123 0.000 0.848 226 V CB 1.272 33.184 31.823 0.149 0.000 0.990 226 V HN 0.834 nan 8.190 nan 0.000 0.430 227 V N 2.030 122.009 119.914 0.109 0.000 2.472 227 V HA 0.924 5.045 4.120 0.002 0.000 0.290 227 V C 0.238 176.405 176.094 0.122 0.000 1.037 227 V CA -0.158 62.199 62.300 0.096 0.000 0.908 227 V CB 1.387 33.248 31.823 0.063 0.000 0.985 227 V HN 0.958 nan 8.190 nan 0.000 0.454 228 T N 1.031 115.665 114.554 0.133 0.000 2.950 228 T HA 0.993 5.345 4.350 0.002 0.000 0.288 228 T C 0.148 174.904 174.700 0.093 0.000 1.035 228 T CA -0.141 62.038 62.100 0.131 0.000 1.028 228 T CB 1.524 70.503 68.868 0.185 0.000 1.109 228 T HN 2.264 nan 8.240 nan 0.000 0.514 229 G N 0.374 109.224 108.800 0.084 0.000 2.336 229 G HA2 0.351 4.312 3.960 0.002 0.000 0.300 229 G HA3 0.351 4.312 3.960 0.002 0.000 0.300 229 G C -1.665 173.272 174.900 0.062 0.000 1.375 229 G CA -1.189 43.949 45.100 0.063 0.000 0.885 229 G HN 0.820 nan 8.290 nan 0.000 0.599 230 R N 0.361 120.888 120.500 0.046 0.000 2.254 230 R HA 0.537 4.878 4.340 0.002 0.000 0.318 230 R C -0.023 176.297 176.300 0.033 0.000 1.031 230 R CA -0.500 55.627 56.100 0.045 0.000 0.905 230 R CB 1.124 31.446 30.300 0.036 0.000 1.050 230 R HN 0.381 nan 8.270 nan 0.000 0.456 231 V N 5.306 125.257 119.914 0.062 0.000 2.493 231 V HA -0.063 4.059 4.120 0.002 0.000 0.292 231 V C 1.584 177.680 176.094 0.002 0.000 1.016 231 V CA 0.573 62.903 62.300 0.050 0.000 1.097 231 V CB 1.005 32.934 31.823 0.177 0.000 0.947 231 V HN 0.927 nan 8.190 nan 0.000 0.479 232 E N 4.661 124.821 120.200 -0.067 0.000 2.076 232 E HA -0.021 4.330 4.350 0.002 0.000 0.190 232 E C 0.851 177.434 176.600 -0.029 0.000 0.979 232 E CA 0.686 57.058 56.400 -0.047 0.000 0.807 232 E CB 0.390 30.045 29.700 -0.074 0.000 0.761 232 E HN 0.799 nan 8.360 nan 0.000 0.454 233 R N -2.016 118.454 120.500 -0.050 0.000 2.690 233 R HA 0.483 4.824 4.340 0.002 0.000 0.269 233 R C -0.014 176.324 176.300 0.064 0.000 1.037 233 R CA -0.229 55.874 56.100 0.004 0.000 0.877 233 R CB 0.947 31.241 30.300 -0.009 0.000 1.255 233 R HN 0.113 nan 8.270 nan 0.000 0.467 234 G N 0.946 109.813 108.800 0.111 0.000 2.632 234 G HA2 -0.105 3.856 3.960 0.002 0.000 0.224 234 G HA3 -0.105 3.856 3.960 0.002 0.000 0.224 234 G C -0.919 174.124 174.900 0.238 0.000 1.341 234 G CA -0.159 45.051 45.100 0.182 0.000 0.880 234 G HN 0.687 nan 8.290 nan 0.000 0.566 235 I N -0.438 120.269 120.570 0.228 0.000 2.686 235 I HA 0.614 4.785 4.170 0.002 0.000 0.295 235 I C -0.708 175.320 176.117 -0.147 0.000 1.114 235 I CA -0.828 60.527 61.300 0.092 0.000 1.038 235 I CB 2.059 40.076 38.000 0.029 0.000 1.238 235 I HN 0.666 nan 8.210 nan 0.000 0.420 236 I N 5.906 126.268 120.570 -0.347 0.000 2.436 236 I HA 0.442 4.613 4.170 0.002 0.000 0.289 236 I C -0.983 174.957 176.117 -0.294 0.000 1.010 236 I CA -0.269 60.643 61.300 -0.648 0.000 1.098 236 I CB 0.983 38.219 38.000 -1.273 0.000 1.266 236 I HN 0.422 nan 8.210 nan 0.000 0.434 237 K N 5.903 126.169 120.400 -0.223 0.000 2.207 237 K HA 0.591 4.912 4.320 0.002 0.000 0.255 237 K C -0.965 175.569 176.600 -0.110 0.000 0.941 237 K CA -1.032 55.179 56.287 -0.126 0.000 0.825 237 K CB 2.140 34.589 32.500 -0.086 0.000 1.119 237 K HN 0.368 nan 8.250 nan 0.000 0.430 238 V N 2.187 122.056 119.914 -0.074 0.000 2.644 238 V HA 0.024 4.146 4.120 0.002 0.000 0.305 238 V C 1.424 177.488 176.094 -0.050 0.000 1.053 238 V CA 1.763 64.030 62.300 -0.055 0.000 1.186 238 V CB 0.129 31.931 31.823 -0.034 0.000 0.895 238 V HN 1.198 nan 8.190 nan 0.000 0.490 239 G N 3.267 112.039 108.800 -0.045 0.000 2.279 239 G HA2 -0.186 3.776 3.960 0.002 0.000 0.223 239 G HA3 -0.186 3.776 3.960 0.002 0.000 0.223 239 G C 0.109 174.984 174.900 -0.041 0.000 1.015 239 G CA 0.071 45.150 45.100 -0.036 0.000 0.621 239 G HN 0.667 nan 8.290 nan 0.000 0.506 240 E N 1.240 121.403 120.200 -0.062 0.000 2.404 240 E HA 0.378 4.729 4.350 0.002 0.000 0.261 240 E C 0.043 176.612 176.600 -0.052 0.000 1.074 240 E CA 0.007 56.368 56.400 -0.065 0.000 0.917 240 E CB 0.850 30.486 29.700 -0.106 0.000 0.965 240 E HN 0.475 nan 8.360 nan 0.000 0.433 241 E N 1.201 121.383 120.200 -0.030 0.000 2.301 241 E HA 0.264 4.615 4.350 0.002 0.000 0.275 241 E C -0.750 175.853 176.600 0.006 0.000 1.030 241 E CA -0.533 55.861 56.400 -0.010 0.000 0.852 241 E CB 1.295 30.994 29.700 -0.002 0.000 1.060 241 E HN 0.294 nan 8.360 nan 0.000 0.401 242 V N -0.005 119.924 119.914 0.025 0.000 3.102 242 V HA 0.595 4.716 4.120 0.002 0.000 0.312 242 V C -0.669 175.463 176.094 0.062 0.000 1.135 242 V CA -0.883 61.461 62.300 0.073 0.000 1.022 242 V CB 2.018 33.909 31.823 0.113 0.000 1.056 242 V HN 0.636 nan 8.190 nan 0.000 0.436 243 E N 1.053 121.298 120.200 0.075 0.000 2.227 243 E HA 0.653 5.004 4.350 0.002 0.000 0.268 243 E C -1.671 174.952 176.600 0.038 0.000 0.907 243 E CA -0.870 55.555 56.400 0.041 0.000 0.786 243 E CB 2.513 32.228 29.700 0.025 0.000 1.191 243 E HN 0.648 nan 8.360 nan 0.000 0.411 244 I N 2.439 123.019 120.570 0.016 0.000 2.330 244 I HA 0.178 4.349 4.170 0.002 0.000 0.286 244 I C -0.483 175.625 176.117 -0.015 0.000 1.025 244 I CA -0.494 60.808 61.300 0.004 0.000 1.197 244 I CB 1.359 39.358 38.000 -0.001 0.000 1.358 244 I HN 0.162 nan 8.210 nan 0.000 0.467 245 V N 6.136 126.035 119.914 -0.025 0.000 2.715 245 V HA 1.041 5.162 4.120 0.002 0.000 0.310 245 V C 0.014 176.076 176.094 -0.053 0.000 1.054 245 V CA 0.214 62.490 62.300 -0.040 0.000 0.928 245 V CB 1.247 33.045 31.823 -0.041 0.000 1.007 245 V HN 1.073 nan 8.190 nan 0.000 0.437 246 G N 4.475 113.239 108.800 -0.061 0.000 2.539 246 G HA2 0.269 4.230 3.960 0.002 0.000 0.686 246 G HA3 0.269 4.230 3.960 0.002 0.000 0.686 246 G C -0.306 174.554 174.900 -0.066 0.000 1.258 246 G CA -0.355 44.703 45.100 -0.069 0.000 0.846 246 G HN 1.728 nan 8.290 nan 0.000 0.647 247 I N -1.414 119.118 120.570 -0.063 0.000 4.817 247 I HA -0.315 3.856 4.170 0.002 0.000 0.041 247 I C 1.676 177.745 176.117 -0.079 0.000 0.632 247 I CA 2.680 63.926 61.300 -0.090 0.000 0.510 247 I CB -1.968 35.948 38.000 -0.140 0.000 0.512 247 I HN 1.088 nan 8.210 nan 0.000 0.153 248 K N 1.559 121.912 120.400 -0.077 0.000 2.829 248 K HA 0.185 4.507 4.320 0.002 0.000 0.302 248 K C 0.449 177.022 176.600 -0.044 0.000 1.028 248 K CA -0.010 56.242 56.287 -0.059 0.000 1.054 248 K CB 0.346 32.812 32.500 -0.056 0.000 1.279 248 K HN 0.382 nan 8.250 nan 0.000 0.485 249 E N -0.182 119.996 120.200 -0.038 0.000 2.231 249 E HA 0.119 4.470 4.350 0.002 0.000 0.277 249 E C -1.164 175.415 176.600 -0.035 0.000 0.999 249 E CA -0.585 55.794 56.400 -0.035 0.000 0.827 249 E CB 1.255 30.937 29.700 -0.029 0.000 1.101 249 E HN 0.427 nan 8.360 nan 0.000 0.393 250 T N 3.967 118.499 114.554 -0.037 0.000 2.822 250 T HA -0.044 4.307 4.350 0.002 0.000 0.288 250 T C -0.297 174.389 174.700 -0.022 0.000 0.991 250 T CA 0.587 62.669 62.100 -0.031 0.000 1.176 250 T CB 0.238 69.085 68.868 -0.034 0.000 0.951 250 T HN 0.420 nan 8.240 nan 0.000 0.526 251 Q N 2.082 121.872 119.800 -0.016 0.000 2.301 251 Q HA 0.555 4.897 4.340 0.002 0.000 0.267 251 Q C -0.253 175.746 176.000 -0.002 0.000 1.035 251 Q CA -0.841 54.956 55.803 -0.010 0.000 0.856 251 Q CB 2.188 30.919 28.738 -0.010 0.000 1.337 251 Q HN 0.463 nan 8.270 nan 0.000 0.450 252 K N 0.315 120.714 120.400 -0.000 0.000 2.208 252 K HA 0.713 5.034 4.320 0.002 0.000 0.247 252 K C -1.074 175.530 176.600 0.007 0.000 0.953 252 K CA -0.302 55.989 56.287 0.006 0.000 0.837 252 K CB 1.793 34.295 32.500 0.003 0.000 1.131 252 K HN 0.521 nan 8.250 nan 0.000 0.431 253 S N 0.142 115.850 115.700 0.012 0.000 2.703 253 S HA 0.503 4.974 4.470 0.002 0.000 0.273 253 S C -1.702 172.903 174.600 0.008 0.000 1.178 253 S CA -0.656 57.550 58.200 0.010 0.000 0.838 253 S CB 1.738 64.947 63.200 0.014 0.000 1.178 253 S HN 0.531 nan 8.310 nan 0.000 0.494 254 T N 1.273 115.829 114.554 0.003 0.000 2.861 254 T HA 0.426 4.777 4.350 0.002 0.000 0.287 254 T C -0.619 174.076 174.700 -0.008 0.000 1.003 254 T CA -0.301 61.796 62.100 -0.005 0.000 0.977 254 T CB 1.030 69.894 68.868 -0.007 0.000 0.996 254 T HN 0.764 nan 8.240 nan 0.000 0.448 255 C N 4.346 123.632 119.300 -0.023 0.000 2.555 255 C HA 0.419 4.880 4.460 0.002 0.000 0.385 255 C C 1.884 176.860 174.990 -0.025 0.000 1.296 255 C CA 0.025 59.025 59.018 -0.030 0.000 1.757 255 C CB -1.446 26.250 27.740 -0.072 0.000 2.445 255 C HN 1.043 nan 8.230 nan 0.000 0.571 256 T N 2.168 116.715 114.554 -0.012 0.000 3.134 256 T HA 0.516 4.867 4.350 0.002 0.000 0.260 256 T C 0.488 175.183 174.700 -0.007 0.000 1.027 256 T CA 0.362 62.457 62.100 -0.009 0.000 0.913 256 T CB -0.028 68.839 68.868 -0.002 0.000 1.046 256 T HN 1.501 nan 8.240 nan 0.000 0.553 257 G N -0.024 108.770 108.800 -0.010 0.000 2.361 257 G HA2 0.457 4.418 3.960 0.002 0.000 0.299 257 G HA3 0.457 4.418 3.960 0.002 0.000 0.299 257 G C -2.124 172.774 174.900 -0.003 0.000 1.544 257 G CA -0.620 44.477 45.100 -0.006 0.000 0.860 257 G HN 0.335 nan 8.290 nan 0.000 0.610 258 V N 1.010 120.924 119.914 -0.000 0.000 2.569 258 V HA 0.696 4.817 4.120 0.002 0.000 0.301 258 V C -0.264 175.842 176.094 0.019 0.000 1.044 258 V CA -0.546 61.758 62.300 0.008 0.000 0.874 258 V CB 1.504 33.324 31.823 -0.005 0.000 1.002 258 V HN 1.179 nan 8.190 nan 0.000 0.424 259 E N 4.989 125.207 120.200 0.030 0.000 2.336 259 E HA 0.837 5.188 4.350 0.002 0.000 0.267 259 E C -0.943 175.687 176.600 0.049 0.000 0.906 259 E CA -1.039 55.382 56.400 0.036 0.000 0.781 259 E CB 2.974 32.692 29.700 0.030 0.000 1.261 259 E HN 0.551 nan 8.360 nan 0.000 0.436 260 M N 4.026 123.669 119.600 0.070 0.000 2.213 260 M HA 0.292 4.773 4.480 0.002 0.000 0.243 260 M C -1.505 174.907 176.300 0.186 0.000 0.979 260 M CA -0.702 54.656 55.300 0.097 0.000 1.037 260 M CB 0.830 33.477 32.600 0.080 0.000 2.200 260 M HN 0.808 nan 8.290 nan 0.000 0.465 261 F N 5.545 125.484 119.950 -0.017 0.000 2.526 261 F HA -0.338 4.190 4.527 0.002 0.000 0.225 261 F C 0.725 176.512 175.800 -0.021 0.000 1.031 261 F CA 2.101 60.087 58.000 -0.024 0.000 0.915 261 F CB -0.749 38.239 39.000 -0.019 0.000 0.952 261 F HN 1.019 nan 8.300 nan 0.000 0.834 262 R N -0.973 119.741 120.500 0.356 0.000 3.075 262 R HA -0.319 4.022 4.340 0.002 0.000 0.235 262 R C 0.815 177.169 176.300 0.090 0.000 0.799 262 R CA 2.047 58.260 56.100 0.188 0.000 1.783 262 R CB -0.928 29.476 30.300 0.174 0.000 1.344 262 R HN 0.576 nan 8.270 nan 0.000 0.587 263 K N 3.165 123.609 120.400 0.074 0.000 2.437 263 K HA -0.023 4.299 4.320 0.002 0.000 0.277 263 K C -0.295 176.325 176.600 0.034 0.000 1.073 263 K CA 0.105 56.410 56.287 0.030 0.000 1.105 263 K CB 0.204 32.713 32.500 0.014 0.000 0.881 263 K HN 0.133 nan 8.250 nan 0.000 0.475 264 L N 4.681 125.916 121.223 0.020 0.000 2.562 264 L HA 0.232 4.573 4.340 0.002 0.000 0.271 264 L C -0.343 176.534 176.870 0.011 0.000 1.167 264 L CA 0.393 55.242 54.840 0.015 0.000 0.917 264 L CB -0.332 41.731 42.059 0.007 0.000 1.187 264 L HN 0.373 nan 8.230 nan 0.000 0.482 265 L N 2.978 124.208 121.223 0.011 0.000 2.323 265 L HA 0.486 4.827 4.340 0.002 0.000 0.265 265 L C 0.677 177.545 176.870 -0.003 0.000 1.012 265 L CA -0.657 54.187 54.840 0.006 0.000 0.820 265 L CB 2.189 44.255 42.059 0.012 0.000 1.334 265 L HN 0.733 nan 8.230 nan 0.000 0.427 266 D N -0.173 120.223 120.400 -0.008 0.000 2.367 266 D HA -0.005 4.636 4.640 0.002 0.000 0.207 266 D C 0.052 176.335 176.300 -0.027 0.000 1.034 266 D CA 0.233 54.224 54.000 -0.016 0.000 0.861 266 D CB 0.766 41.557 40.800 -0.015 0.000 0.943 266 D HN 0.730 nan 8.370 nan 0.000 0.515 267 E N -1.076 119.109 120.200 -0.024 0.000 2.407 267 E HA 0.563 4.914 4.350 0.002 0.000 0.279 267 E C -1.073 175.517 176.600 -0.017 0.000 1.012 267 E CA -1.339 55.038 56.400 -0.038 0.000 0.800 267 E CB 1.328 31.006 29.700 -0.037 0.000 1.276 267 E HN -0.038 nan 8.360 nan 0.000 0.452 268 G N 1.399 110.184 108.800 -0.025 0.000 2.470 268 G HA2 0.579 4.540 3.960 0.002 0.000 0.320 268 G HA3 0.579 4.540 3.960 0.002 0.000 0.320 268 G C -0.820 174.116 174.900 0.060 0.000 1.245 268 G CA -0.744 44.373 45.100 0.030 0.000 0.935 268 G HN 0.322 nan 8.290 nan 0.000 0.476 269 R N 1.117 121.662 120.500 0.075 0.000 2.732 269 R HA 0.634 4.975 4.340 0.002 0.000 0.278 269 R C 0.324 176.685 176.300 0.102 0.000 0.976 269 R CA -0.725 55.425 56.100 0.084 0.000 0.963 269 R CB 2.045 32.377 30.300 0.054 0.000 1.150 269 R HN 0.672 nan 8.270 nan 0.000 0.478 270 A N 0.946 123.829 122.820 0.105 0.000 2.598 270 A HA 0.287 4.608 4.320 0.002 0.000 0.239 270 A C 1.290 178.909 177.584 0.059 0.000 1.032 270 A CA 1.353 53.439 52.037 0.082 0.000 0.760 270 A CB -0.667 18.372 19.000 0.065 0.000 0.946 270 A HN 0.983 nan 8.150 nan 0.000 0.512 271 G N 1.750 110.580 108.800 0.051 0.000 2.279 271 G HA2 -0.196 3.766 3.960 0.002 0.000 0.223 271 G HA3 -0.196 3.766 3.960 0.002 0.000 0.223 271 G C 0.056 174.983 174.900 0.045 0.000 1.015 271 G CA 0.343 45.467 45.100 0.041 0.000 0.621 271 G HN 0.896 nan 8.290 nan 0.000 0.506 272 E N 1.200 121.434 120.200 0.056 0.000 2.283 272 E HA 0.372 4.723 4.350 0.002 0.000 0.278 272 E C -0.469 176.169 176.600 0.064 0.000 1.027 272 E CA -0.666 55.768 56.400 0.057 0.000 0.843 272 E CB 0.644 30.380 29.700 0.059 0.000 1.062 272 E HN 0.183 nan 8.360 nan 0.000 0.401 273 N N 2.732 121.466 118.700 0.058 0.000 2.439 273 N HA 0.100 4.841 4.740 0.002 0.000 0.243 273 N C -0.495 175.054 175.510 0.064 0.000 1.088 273 N CA 0.033 53.118 53.050 0.059 0.000 0.940 273 N CB 0.875 39.393 38.487 0.051 0.000 1.180 273 N HN 0.305 nan 8.380 nan 0.000 0.505 274 V N -0.452 119.508 119.914 0.075 0.000 3.229 274 V HA 0.963 5.084 4.120 0.002 0.000 0.310 274 V C 0.403 176.543 176.094 0.077 0.000 1.206 274 V CA -0.940 61.404 62.300 0.074 0.000 1.051 274 V CB 1.542 33.412 31.823 0.079 0.000 1.183 274 V HN 0.380 nan 8.190 nan 0.000 0.466 275 G N -0.222 108.619 108.800 0.068 0.000 2.609 275 G HA2 0.617 4.578 3.960 0.002 0.000 0.308 275 G HA3 0.617 4.578 3.960 0.002 0.000 0.308 275 G C -1.399 173.543 174.900 0.071 0.000 1.369 275 G CA -0.560 44.585 45.100 0.074 0.000 0.958 275 G HN 0.882 nan 8.290 nan 0.000 0.499 276 V N 3.207 123.171 119.914 0.084 0.000 2.435 276 V HA 0.410 4.531 4.120 0.002 0.000 0.290 276 V C -0.013 176.116 176.094 0.058 0.000 1.030 276 V CA -0.625 61.715 62.300 0.067 0.000 0.881 276 V CB 1.516 33.394 31.823 0.092 0.000 0.983 276 V HN 0.619 nan 8.190 nan 0.000 0.445 277 L N 6.029 127.274 121.223 0.037 0.000 2.276 277 L HA 0.505 4.846 4.340 0.002 0.000 0.286 277 L C -0.433 176.451 176.870 0.025 0.000 1.061 277 L CA 0.139 54.999 54.840 0.033 0.000 0.807 277 L CB 1.055 43.129 42.059 0.024 0.000 1.177 277 L HN 0.440 nan 8.230 nan 0.000 0.429 278 L N 4.091 125.331 121.223 0.028 0.000 2.329 278 L HA 0.529 4.870 4.340 0.002 0.000 0.279 278 L C 0.174 177.053 176.870 0.015 0.000 1.014 278 L CA -0.715 54.138 54.840 0.021 0.000 0.814 278 L CB 1.681 43.755 42.059 0.026 0.000 1.257 278 L HN 0.563 nan 8.230 nan 0.000 0.424 279 R N 2.511 123.017 120.500 0.010 0.000 2.370 279 R HA 0.186 4.527 4.340 0.002 0.000 0.309 279 R C 0.391 176.695 176.300 0.006 0.000 1.059 279 R CA 0.434 56.538 56.100 0.007 0.000 0.981 279 R CB 0.483 30.785 30.300 0.003 0.000 0.972 279 R HN 0.871 nan 8.270 nan 0.000 0.437 280 G N 5.157 113.961 108.800 0.007 0.000 2.247 280 G HA2 -0.244 3.717 3.960 0.002 0.000 0.265 280 G HA3 -0.244 3.717 3.960 0.002 0.000 0.265 280 G C -0.430 174.472 174.900 0.004 0.000 0.861 280 G CA 0.830 45.933 45.100 0.005 0.000 1.289 280 G HN 0.734 nan 8.290 nan 0.000 0.403 281 I N -0.826 119.747 120.570 0.005 0.000 2.651 281 I HA 0.501 4.672 4.170 0.002 0.000 0.287 281 I C -0.168 175.950 176.117 0.001 0.000 1.244 281 I CA -1.921 59.380 61.300 0.002 0.000 1.061 281 I CB 0.966 38.967 38.000 0.003 0.000 1.286 281 I HN 0.236 nan 8.210 nan 0.000 0.434 282 K N 5.753 126.151 120.400 -0.003 0.000 2.485 282 K HA 0.111 4.432 4.320 0.002 0.000 0.277 282 K C 0.999 177.592 176.600 -0.010 0.000 0.990 282 K CA -0.080 56.204 56.287 -0.005 0.000 0.994 282 K CB 0.623 33.118 32.500 -0.009 0.000 0.906 282 K HN 0.662 nan 8.250 nan 0.000 0.488 283 R N 1.963 122.457 120.500 -0.010 0.000 2.249 283 R HA -0.191 4.150 4.340 0.002 0.000 0.230 283 R C 0.356 176.633 176.300 -0.039 0.000 1.121 283 R CA 1.591 57.677 56.100 -0.024 0.000 0.997 283 R CB 0.210 30.497 30.300 -0.021 0.000 0.867 283 R HN 0.564 nan 8.270 nan 0.000 0.465 284 E N -0.046 120.136 120.200 -0.030 0.000 2.447 284 E HA -0.025 4.326 4.350 0.002 0.000 0.195 284 E C 0.735 177.314 176.600 -0.035 0.000 1.028 284 E CA 0.552 56.932 56.400 -0.034 0.000 0.876 284 E CB 0.449 30.133 29.700 -0.026 0.000 0.885 284 E HN 0.467 nan 8.360 nan 0.000 0.500 285 E N 0.239 120.421 120.200 -0.030 0.000 2.489 285 E HA 0.029 4.380 4.350 0.002 0.000 0.193 285 E C -0.129 176.450 176.600 -0.035 0.000 1.057 285 E CA 0.078 56.461 56.400 -0.030 0.000 0.866 285 E CB 0.410 30.096 29.700 -0.022 0.000 0.916 285 E HN 0.125 nan 8.360 nan 0.000 0.500 286 I N 2.444 122.990 120.570 -0.040 0.000 2.304 286 I HA 0.165 4.336 4.170 0.002 0.000 0.291 286 I C 0.333 176.417 176.117 -0.056 0.000 1.018 286 I CA -0.419 60.854 61.300 -0.044 0.000 1.260 286 I CB 0.831 38.805 38.000 -0.044 0.000 1.390 286 I HN -0.101 nan 8.210 nan 0.000 0.475 287 E N 5.168 125.333 120.200 -0.059 0.000 2.231 287 E HA 0.312 4.663 4.350 0.002 0.000 0.277 287 E C 0.017 176.579 176.600 -0.063 0.000 0.999 287 E CA -0.937 55.422 56.400 -0.069 0.000 0.827 287 E CB 1.517 31.164 29.700 -0.089 0.000 1.101 287 E HN 0.340 nan 8.360 nan 0.000 0.393 288 R N 0.187 120.652 120.500 -0.058 0.000 2.538 288 R HA 0.186 4.527 4.340 0.002 0.000 0.282 288 R C 0.945 177.216 176.300 -0.048 0.000 1.009 288 R CA 1.520 57.593 56.100 -0.045 0.000 1.063 288 R CB -0.086 30.197 30.300 -0.028 0.000 0.945 288 R HN 0.757 nan 8.270 nan 0.000 0.414 289 G N 2.142 110.914 108.800 -0.047 0.000 2.213 289 G HA2 -0.244 3.717 3.960 0.002 0.000 0.226 289 G HA3 -0.244 3.717 3.960 0.002 0.000 0.226 289 G C -0.105 174.762 174.900 -0.055 0.000 0.992 289 G CA -0.118 44.950 45.100 -0.053 0.000 0.632 289 G HN 0.593 nan 8.290 nan 0.000 0.511 290 Q N 0.104 119.873 119.800 -0.053 0.000 2.312 290 Q HA 0.611 4.952 4.340 0.002 0.000 0.236 290 Q C 0.303 176.276 176.000 -0.045 0.000 0.965 290 Q CA 0.054 55.826 55.803 -0.051 0.000 0.894 290 Q CB 2.383 31.094 28.738 -0.046 0.000 1.225 290 Q HN 0.930 nan 8.270 nan 0.000 0.478 291 V N -1.167 118.719 119.914 -0.047 0.000 2.962 291 V HA 0.579 4.700 4.120 0.002 0.000 0.313 291 V C -1.261 174.808 176.094 -0.041 0.000 1.099 291 V CA -1.190 61.077 62.300 -0.055 0.000 0.971 291 V CB 1.693 33.468 31.823 -0.079 0.000 1.028 291 V HN 0.510 nan 8.190 nan 0.000 0.430 292 L N 2.980 124.176 121.223 -0.045 0.000 2.307 292 L HA 0.962 5.303 4.340 0.002 0.000 0.282 292 L C 0.295 177.136 176.870 -0.048 0.000 1.051 292 L CA 0.435 55.294 54.840 0.033 0.000 0.804 292 L CB 0.981 43.132 42.059 0.153 0.000 1.197 292 L HN 1.325 nan 8.230 nan 0.000 0.431 293 A N 3.597 126.466 122.820 0.081 0.000 2.594 293 A HA 0.520 4.841 4.320 0.002 0.000 0.295 293 A C -1.008 176.707 177.584 0.219 0.000 1.071 293 A CA -0.870 51.207 52.037 0.067 0.000 0.685 293 A CB 0.941 19.928 19.000 -0.022 0.000 1.285 293 A HN 0.555 nan 8.150 nan 0.000 0.405 294 K N 1.507 122.064 120.400 0.261 0.000 2.472 294 K HA 0.280 4.601 4.320 0.002 0.000 0.280 294 K C -2.455 174.205 176.600 0.101 0.000 1.028 294 K CA -0.953 55.449 56.287 0.192 0.000 1.045 294 K CB 0.054 32.655 32.500 0.168 0.000 0.902 294 K HN 0.351 nan 8.250 nan 0.000 0.478 295 P HA -0.086 nan 4.420 nan 0.000 0.263 295 P C 0.142 177.461 177.300 0.032 0.000 1.168 295 P CA 1.179 64.305 63.100 0.042 0.000 0.759 295 P CB 0.497 32.215 31.700 0.031 0.000 0.782 296 G N 2.404 111.215 108.800 0.019 0.000 2.187 296 G HA2 -0.318 3.643 3.960 0.002 0.000 0.261 296 G HA3 -0.318 3.643 3.960 0.002 0.000 0.261 296 G C 0.843 175.754 174.900 0.019 0.000 1.000 296 G CA 0.855 45.964 45.100 0.013 0.000 0.718 296 G HN 0.642 nan 8.290 nan 0.000 0.519 297 T N -2.912 111.657 114.554 0.025 0.000 3.015 297 T HA 0.585 4.936 4.350 0.002 0.000 0.250 297 T C 0.848 175.561 174.700 0.021 0.000 1.057 297 T CA 0.805 62.921 62.100 0.027 0.000 1.066 297 T CB 0.693 69.582 68.868 0.036 0.000 0.959 297 T HN 0.952 nan 8.240 nan 0.000 0.488 298 I N 1.010 121.588 120.570 0.014 0.000 2.571 298 I HA 0.451 4.622 4.170 0.002 0.000 0.289 298 I C -1.647 174.474 176.117 0.007 0.000 1.115 298 I CA -1.022 60.288 61.300 0.017 0.000 1.045 298 I CB 2.033 40.030 38.000 -0.004 0.000 1.238 298 I HN -0.029 nan 8.210 nan 0.000 0.424 299 K N 8.072 128.488 120.400 0.027 0.000 2.208 299 K HA 0.575 4.896 4.320 0.002 0.000 0.247 299 K C -2.694 173.833 176.600 -0.122 0.000 0.953 299 K CA -1.763 54.481 56.287 -0.072 0.000 0.837 299 K CB 1.665 34.086 32.500 -0.132 0.000 1.131 299 K HN 0.320 nan 8.250 nan 0.000 0.431 300 P HA 0.176 nan 4.420 nan 0.000 0.275 300 P C -1.138 175.955 177.300 -0.344 0.000 1.227 300 P CA 0.005 63.002 63.100 -0.172 0.000 0.781 300 P CB 0.721 32.340 31.700 -0.135 0.000 0.906 301 H N -0.254 118.762 119.070 -0.090 0.000 2.949 301 H HA 0.503 5.061 4.556 0.002 0.000 0.356 301 H C 0.880 176.163 175.328 -0.074 0.000 1.212 301 H CA -0.329 55.680 56.048 -0.065 0.000 1.136 301 H CB 1.879 31.618 29.762 -0.039 0.000 1.869 301 H HN 0.351 nan 8.280 nan 0.000 0.556 302 T N -3.009 111.606 114.554 0.100 0.000 2.992 302 T HA 0.261 4.612 4.350 0.002 0.000 0.255 302 T C 0.368 175.034 174.700 -0.057 0.000 0.938 302 T CA -0.275 61.822 62.100 -0.005 0.000 0.895 302 T CB 0.570 69.409 68.868 -0.049 0.000 1.221 302 T HN 0.234 nan 8.240 nan 0.000 0.512 303 K N 1.243 121.632 120.400 -0.019 0.000 2.358 303 K HA 0.627 4.948 4.320 0.002 0.000 0.260 303 K C -1.673 174.897 176.600 -0.051 0.000 0.956 303 K CA -1.001 55.201 56.287 -0.142 0.000 0.834 303 K CB 1.310 33.750 32.500 -0.100 0.000 1.102 303 K HN 0.376 nan 8.250 nan 0.000 0.431 304 F N -0.019 119.863 119.950 -0.113 0.000 2.662 304 F HA 0.481 5.009 4.527 0.002 0.000 0.312 304 F C -0.829 174.948 175.800 -0.037 0.000 1.113 304 F CA -1.214 56.734 58.000 -0.087 0.000 0.951 304 F CB 1.064 40.003 39.000 -0.102 0.000 1.344 304 F HN 0.376 nan 8.300 nan 0.000 0.462 305 E N 1.248 121.589 120.200 0.234 0.000 2.214 305 E HA 0.689 5.040 4.350 0.002 0.000 0.274 305 E C -1.195 175.634 176.600 0.382 0.000 0.977 305 E CA -0.582 55.930 56.400 0.187 0.000 0.827 305 E CB 1.712 31.485 29.700 0.120 0.000 1.130 305 E HN 0.942 nan 8.360 nan 0.000 0.394 306 S N 2.520 118.434 115.700 0.356 0.000 2.596 306 S HA 0.426 4.897 4.470 0.002 0.000 0.270 306 S C -1.219 173.568 174.600 0.311 0.000 1.155 306 S CA -1.063 57.394 58.200 0.428 0.000 0.827 306 S CB 1.682 65.345 63.200 0.771 0.000 1.130 306 S HN 0.479 nan 8.310 nan 0.000 0.467 307 E N 0.468 120.820 120.200 0.254 0.000 2.171 307 E HA 0.650 5.001 4.350 0.002 0.000 0.271 307 E C -0.731 175.971 176.600 0.170 0.000 0.916 307 E CA -0.653 55.857 56.400 0.183 0.000 0.774 307 E CB 1.704 31.479 29.700 0.124 0.000 1.128 307 E HN 1.003 nan 8.360 nan 0.000 0.403 308 V N 1.633 121.659 119.914 0.186 0.000 2.962 308 V HA 0.665 4.786 4.120 0.002 0.000 0.313 308 V C -1.447 174.754 176.094 0.177 0.000 1.099 308 V CA -1.034 61.367 62.300 0.167 0.000 0.971 308 V CB 1.578 33.553 31.823 0.254 0.000 1.028 308 V HN 0.671 nan 8.190 nan 0.000 0.430 309 Y N 3.804 124.118 120.300 0.024 0.000 2.376 309 Y HA 0.782 5.333 4.550 0.002 0.000 0.340 309 Y C -0.812 175.106 175.900 0.030 0.000 0.965 309 Y CA -1.670 56.437 58.100 0.012 0.000 1.078 309 Y CB 1.760 40.203 38.460 -0.029 0.000 1.193 309 Y HN 0.664 nan 8.280 nan 0.000 0.452 310 I N 7.745 127.877 120.570 -0.730 0.000 2.312 310 I HA 0.205 4.376 4.170 0.002 0.000 0.290 310 I C -0.070 175.542 176.117 -0.841 0.000 1.008 310 I CA -0.748 60.244 61.300 -0.512 0.000 1.226 310 I CB 0.779 38.654 38.000 -0.208 0.000 1.371 310 I HN 0.625 nan 8.210 nan 0.000 0.468 311 L N 4.999 125.922 121.223 -0.500 0.000 2.529 311 L HA -0.021 4.320 4.340 0.002 0.000 0.287 311 L C 1.277 178.016 176.870 -0.218 0.000 1.241 311 L CA 0.264 54.939 54.840 -0.275 0.000 0.857 311 L CB 0.079 42.094 42.059 -0.072 0.000 1.113 311 L HN 0.763 nan 8.230 nan 0.000 0.504 312 S N 2.215 117.854 115.700 -0.102 0.000 2.634 312 S HA 0.108 4.579 4.470 0.002 0.000 0.261 312 S C 0.909 175.448 174.600 -0.102 0.000 1.271 312 S CA -0.570 57.581 58.200 -0.081 0.000 0.985 312 S CB 1.463 64.660 63.200 -0.006 0.000 0.968 312 S HN 0.707 nan 8.310 nan 0.000 0.568 313 K N 0.547 120.874 120.400 -0.122 0.000 2.032 313 K HA -0.192 4.129 4.320 0.002 0.000 0.209 313 K C 1.332 177.854 176.600 -0.130 0.000 1.048 313 K CA 2.222 58.393 56.287 -0.194 0.000 0.927 313 K CB -0.726 31.669 32.500 -0.175 0.000 0.712 313 K HN 0.747 nan 8.250 nan 0.000 0.441 314 D N 0.582 120.943 120.400 -0.065 0.000 2.149 314 D HA -0.153 4.488 4.640 0.002 0.000 0.198 314 D C 1.142 177.427 176.300 -0.025 0.000 0.990 314 D CA 1.319 55.300 54.000 -0.032 0.000 0.839 314 D CB -0.009 40.784 40.800 -0.012 0.000 0.948 314 D HN 0.406 nan 8.370 nan 0.000 0.460 315 E N -0.355 119.833 120.200 -0.019 0.000 2.516 315 E HA 0.128 4.479 4.350 0.002 0.000 0.199 315 E C 1.021 177.608 176.600 -0.022 0.000 1.069 315 E CA 0.361 56.760 56.400 -0.003 0.000 0.876 315 E CB 0.111 29.835 29.700 0.040 0.000 0.843 315 E HN 0.349 nan 8.360 nan 0.000 0.530 316 G N 0.863 109.633 108.800 -0.051 0.000 2.140 316 G HA2 -0.209 3.752 3.960 0.002 0.000 0.211 316 G HA3 -0.209 3.752 3.960 0.002 0.000 0.211 316 G C 0.376 175.229 174.900 -0.078 0.000 1.013 316 G CA -0.261 44.804 45.100 -0.058 0.000 0.705 316 G HN 0.486 nan 8.290 nan 0.000 0.508 317 G N -0.786 107.945 108.800 -0.114 0.000 2.641 317 G HA2 0.645 4.606 3.960 0.002 0.000 0.239 317 G HA3 0.645 4.606 3.960 0.002 0.000 0.239 317 G C 0.412 175.208 174.900 -0.173 0.000 1.402 317 G CA -0.805 44.228 45.100 -0.111 0.000 1.046 317 G HN 0.512 nan 8.290 nan 0.000 0.565 318 R N -1.315 119.117 120.500 -0.113 0.000 2.784 318 R HA 0.191 4.532 4.340 0.002 0.000 0.266 318 R C 0.777 176.957 176.300 -0.201 0.000 1.044 318 R CA 0.113 56.167 56.100 -0.077 0.000 1.151 318 R CB 0.324 30.624 30.300 0.000 0.000 1.037 318 R HN 0.641 nan 8.270 nan 0.000 0.478 319 H N -1.096 117.974 119.070 -0.001 0.000 2.516 319 H HA 0.041 4.598 4.556 0.002 0.000 0.284 319 H C 0.384 175.707 175.328 -0.008 0.000 0.999 319 H CA 0.981 57.027 56.048 -0.003 0.000 1.303 319 H CB 0.543 30.309 29.762 0.007 0.000 1.452 319 H HN 0.609 nan 8.280 nan 0.000 0.530 320 T N -0.622 114.004 114.554 0.120 0.000 2.912 320 T HA 0.407 4.759 4.350 0.002 0.000 0.288 320 T C -2.750 171.944 174.700 -0.010 0.000 1.030 320 T CA -2.357 59.784 62.100 0.068 0.000 1.020 320 T CB 2.781 71.718 68.868 0.114 0.000 1.056 320 T HN -0.141 nan 8.240 nan 0.000 0.480 321 P HA 0.335 nan 4.420 nan 0.000 0.273 321 P C -0.855 176.248 177.300 -0.328 0.000 1.250 321 P CA -0.483 62.417 63.100 -0.334 0.000 0.793 321 P CB 0.347 31.761 31.700 -0.476 0.000 1.011 322 F N -1.216 118.391 119.950 -0.571 0.000 2.575 322 F HA 0.763 5.291 4.527 0.002 0.000 0.330 322 F C -0.861 174.525 175.800 -0.689 0.000 1.056 322 F CA -1.358 56.334 58.000 -0.513 0.000 0.964 322 F CB 0.611 39.078 39.000 -0.887 0.000 1.258 322 F HN 0.069 nan 8.300 nan 0.000 0.484 323 F N -0.096 119.974 119.950 0.199 0.000 2.712 323 F HA 0.569 5.098 4.527 0.002 0.000 0.367 323 F C 0.105 176.056 175.800 0.252 0.000 1.132 323 F CA -1.487 56.599 58.000 0.144 0.000 1.066 323 F CB 0.507 39.548 39.000 0.069 0.000 1.416 323 F HN 0.472 nan 8.300 nan 0.000 0.515 324 K N 0.329 120.954 120.400 0.374 0.000 2.518 324 K HA 0.374 4.695 4.320 0.002 0.000 0.276 324 K C 0.768 177.526 176.600 0.263 0.000 0.974 324 K CA 1.244 57.693 56.287 0.270 0.000 0.986 324 K CB -0.200 32.413 32.500 0.189 0.000 0.901 324 K HN 0.870 nan 8.250 nan 0.000 0.497 325 G N 1.917 110.845 108.800 0.214 0.000 2.157 325 G HA2 -0.298 3.663 3.960 0.002 0.000 0.248 325 G HA3 -0.298 3.663 3.960 0.002 0.000 0.248 325 G C -0.558 174.467 174.900 0.209 0.000 0.979 325 G CA 0.317 45.520 45.100 0.173 0.000 0.650 325 G HN 0.655 nan 8.290 nan 0.000 0.529 326 Y N 1.679 122.035 120.300 0.093 0.000 2.442 326 Y HA 0.596 5.147 4.550 0.002 0.000 0.330 326 Y C 0.770 176.652 175.900 -0.030 0.000 1.129 326 Y CA -0.902 57.198 58.100 -0.000 0.000 1.365 326 Y CB 0.515 38.879 38.460 -0.161 0.000 1.233 326 Y HN 0.193 nan 8.280 nan 0.000 0.529 327 R N 7.617 127.948 120.500 -0.281 0.000 2.494 327 R HA 0.314 4.655 4.340 0.002 0.000 0.284 327 R C -2.518 173.519 176.300 -0.439 0.000 1.525 327 R CA -1.506 54.442 56.100 -0.254 0.000 1.460 327 R CB 0.653 30.896 30.300 -0.095 0.000 1.134 327 R HN 0.512 nan 8.270 nan 0.000 0.592 328 P HA 0.191 nan 4.420 nan 0.000 0.310 328 P C -0.982 176.096 177.300 -0.371 0.000 1.309 328 P CA -0.651 62.038 63.100 -0.685 0.000 0.769 328 P CB 0.991 32.054 31.700 -1.061 0.000 1.327 329 Q N -0.667 118.923 119.800 -0.350 0.000 2.309 329 Q HA 0.545 4.887 4.340 0.002 0.000 0.264 329 Q C -1.169 174.667 176.000 -0.274 0.000 1.008 329 Q CA -0.406 55.318 55.803 -0.132 0.000 0.853 329 Q CB 1.311 30.032 28.738 -0.029 0.000 1.314 329 Q HN 0.283 nan 8.270 nan 0.000 0.448 330 F N 1.475 121.467 119.950 0.069 0.000 2.388 330 F HA 0.230 4.758 4.527 0.002 0.000 0.358 330 F C -0.558 175.296 175.800 0.091 0.000 1.122 330 F CA -0.943 57.095 58.000 0.062 0.000 1.056 330 F CB 0.656 39.695 39.000 0.066 0.000 1.155 330 F HN 0.495 nan 8.300 nan 0.000 0.461 331 Y N 4.260 124.568 120.300 0.013 0.000 2.452 331 Y HA 0.398 4.949 4.550 0.002 0.000 0.348 331 Y C -1.241 174.578 175.900 -0.136 0.000 0.985 331 Y CA -0.850 57.255 58.100 0.008 0.000 1.214 331 Y CB 0.098 38.554 38.460 -0.005 0.000 1.136 331 Y HN 0.415 nan 8.280 nan 0.000 0.523 332 F N 6.861 126.636 119.950 -0.291 0.000 2.366 332 F HA 0.414 4.942 4.527 0.002 0.000 0.366 332 F C 0.691 176.276 175.800 -0.358 0.000 1.096 332 F CA -0.770 57.117 58.000 -0.188 0.000 1.060 332 F CB 0.889 39.826 39.000 -0.105 0.000 1.282 332 F HN 0.666 nan 8.300 nan 0.000 0.450 333 R N -0.441 119.973 120.500 -0.145 0.000 1.206 333 R HA -0.299 4.042 4.340 0.002 0.000 0.020 333 R C 1.407 177.567 176.300 -0.234 0.000 0.960 333 R CA 2.349 58.389 56.100 -0.100 0.000 1.963 333 R CB -1.627 28.659 30.300 -0.024 0.000 0.163 333 R HN 0.621 nan 8.270 nan 0.000 0.724 334 T N -2.993 111.358 114.554 -0.340 0.000 2.986 334 T HA 0.217 4.569 4.350 0.002 0.000 0.264 334 T C 0.424 175.003 174.700 -0.202 0.000 0.964 334 T CA 0.540 62.525 62.100 -0.192 0.000 0.895 334 T CB 0.757 69.600 68.868 -0.041 0.000 1.163 334 T HN 0.526 nan 8.240 nan 0.000 0.517 335 T N -0.035 114.292 114.554 -0.378 0.000 2.812 335 T HA 0.616 4.967 4.350 0.002 0.000 0.294 335 T C -1.782 172.907 174.700 -0.019 0.000 1.159 335 T CA -0.911 61.150 62.100 -0.066 0.000 1.008 335 T CB 1.830 70.710 68.868 0.019 0.000 1.289 335 T HN -0.037 nan 8.240 nan 0.000 0.514 336 D N 0.384 120.906 120.400 0.202 0.000 2.225 336 D HA 0.595 5.236 4.640 0.002 0.000 0.249 336 D C -0.790 175.635 176.300 0.208 0.000 1.052 336 D CA -0.218 53.928 54.000 0.243 0.000 0.909 336 D CB 1.976 42.903 40.800 0.211 0.000 1.186 336 D HN 0.321 nan 8.370 nan 0.000 0.431 337 V N 1.837 121.910 119.914 0.266 0.000 2.612 337 V HA 0.168 4.289 4.120 0.002 0.000 0.301 337 V C 0.198 176.448 176.094 0.261 0.000 1.059 337 V CA -0.762 61.688 62.300 0.251 0.000 0.886 337 V CB 2.041 34.016 31.823 0.254 0.000 1.007 337 V HN 0.520 nan 8.190 nan 0.000 0.426 338 T N 3.456 118.098 114.554 0.146 0.000 2.900 338 T HA 0.579 4.930 4.350 0.002 0.000 0.307 338 T C 0.475 175.242 174.700 0.112 0.000 1.065 338 T CA 0.400 62.575 62.100 0.125 0.000 1.105 338 T CB 1.198 70.079 68.868 0.022 0.000 0.979 338 T HN 1.084 nan 8.240 nan 0.000 0.544 339 G N 0.715 109.625 108.800 0.183 0.000 2.684 339 G HA2 0.629 4.590 3.960 0.002 0.000 0.290 339 G HA3 0.629 4.590 3.960 0.002 0.000 0.290 339 G C -0.638 174.286 174.900 0.039 0.000 1.425 339 G CA -0.824 44.288 45.100 0.020 0.000 0.822 339 G HN 0.836 nan 8.290 nan 0.000 0.482 340 T N -1.710 112.800 114.554 -0.072 0.000 2.943 340 T HA 0.770 5.121 4.350 0.002 0.000 0.284 340 T C -0.246 174.434 174.700 -0.035 0.000 1.015 340 T CA -0.665 61.415 62.100 -0.033 0.000 1.042 340 T CB 1.703 70.543 68.868 -0.048 0.000 1.055 340 T HN 0.400 nan 8.240 nan 0.000 0.500 341 I N 1.172 121.766 120.570 0.040 0.000 2.406 341 I HA 0.379 4.550 4.170 0.002 0.000 0.290 341 I C -0.071 176.095 176.117 0.081 0.000 0.999 341 I CA -0.671 60.679 61.300 0.083 0.000 1.124 341 I CB 1.962 40.077 38.000 0.191 0.000 1.289 341 I HN 0.772 nan 8.210 nan 0.000 0.441 342 E N 7.583 127.814 120.200 0.052 0.000 2.145 342 E HA 0.449 4.800 4.350 0.002 0.000 0.262 342 E C -1.217 175.432 176.600 0.082 0.000 0.883 342 E CA -0.595 55.837 56.400 0.054 0.000 0.748 342 E CB 1.228 30.934 29.700 0.011 0.000 1.140 342 E HN 0.512 nan 8.360 nan 0.000 0.417 343 L N 5.124 126.410 121.223 0.104 0.000 2.456 343 L HA 0.430 4.771 4.340 0.002 0.000 0.257 343 L C -1.680 175.232 176.870 0.070 0.000 1.162 343 L CA -1.824 53.078 54.840 0.103 0.000 0.808 343 L CB 0.212 42.332 42.059 0.101 0.000 1.136 343 L HN 0.496 nan 8.230 nan 0.000 0.466 344 P HA 0.061 nan 4.420 nan 0.000 0.274 344 P C -1.196 176.129 177.300 0.041 0.000 1.246 344 P CA -0.594 62.537 63.100 0.051 0.000 0.795 344 P CB 0.317 32.049 31.700 0.053 0.000 1.006 345 E N -0.227 119.995 120.200 0.036 0.000 2.415 345 E HA 0.297 4.648 4.350 0.002 0.000 0.263 345 E C 0.759 177.375 176.600 0.028 0.000 0.995 345 E CA -0.141 56.277 56.400 0.031 0.000 0.915 345 E CB -0.467 29.249 29.700 0.026 0.000 0.951 345 E HN 0.778 nan 8.360 nan 0.000 0.449 346 G N 2.107 110.924 108.800 0.027 0.000 2.259 346 G HA2 -0.297 3.664 3.960 0.002 0.000 0.217 346 G HA3 -0.297 3.664 3.960 0.002 0.000 0.217 346 G C 0.236 175.148 174.900 0.019 0.000 1.001 346 G CA -0.107 45.006 45.100 0.022 0.000 0.627 346 G HN 1.145 nan 8.290 nan 0.000 0.501 347 V N -1.158 118.766 119.914 0.017 0.000 2.407 347 V HA 0.849 4.970 4.120 0.002 0.000 0.278 347 V C 0.690 176.791 176.094 0.011 0.000 1.037 347 V CA 0.321 62.620 62.300 -0.002 0.000 0.900 347 V CB 1.521 33.333 31.823 -0.018 0.000 0.983 347 V HN 0.328 nan 8.190 nan 0.000 0.459 348 E N 4.420 124.624 120.200 0.008 0.000 2.413 348 E HA 0.321 4.672 4.350 0.002 0.000 0.203 348 E C 0.218 176.831 176.600 0.021 0.000 0.957 348 E CA 0.453 56.897 56.400 0.073 0.000 0.950 348 E CB 0.804 30.578 29.700 0.125 0.000 0.957 348 E HN 0.945 nan 8.360 nan 0.000 0.497 349 M N -0.845 118.628 119.600 -0.211 0.000 2.421 349 M HA 0.505 4.987 4.480 0.002 0.000 0.287 349 M C -1.326 174.590 176.300 -0.641 0.000 1.183 349 M CA -1.041 53.851 55.300 -0.681 0.000 0.916 349 M CB 2.457 34.510 32.600 -0.911 0.000 1.701 349 M HN -0.359 nan 8.290 nan 0.000 0.470 350 V N 3.685 123.009 119.914 -0.983 0.000 2.417 350 V HA 0.511 4.632 4.120 0.002 0.000 0.291 350 V C 0.060 175.666 176.094 -0.815 0.000 1.024 350 V CA -0.610 61.147 62.300 -0.904 0.000 0.861 350 V CB 1.691 32.761 31.823 -1.256 0.000 0.985 350 V HN 0.882 nan 8.190 nan 0.000 0.436 351 M N 5.557 124.875 119.600 -0.470 0.000 2.288 351 M HA 0.428 4.909 4.480 0.002 0.000 0.334 351 M C -2.506 173.633 176.300 -0.267 0.000 1.150 351 M CA -2.653 52.453 55.300 -0.324 0.000 1.118 351 M CB 0.651 33.129 32.600 -0.204 0.000 1.501 351 M HN 0.254 nan 8.290 nan 0.000 0.462 352 P HA 0.251 nan 4.420 nan 0.000 0.271 352 P C 0.634 177.831 177.300 -0.173 0.000 1.216 352 P CA 0.736 63.727 63.100 -0.182 0.000 0.771 352 P CB 0.619 32.234 31.700 -0.141 0.000 0.864 353 G N 1.559 110.209 108.800 -0.250 0.000 2.176 353 G HA2 -0.163 3.798 3.960 0.002 0.000 0.232 353 G HA3 -0.163 3.798 3.960 0.002 0.000 0.232 353 G C -0.111 174.736 174.900 -0.087 0.000 0.986 353 G CA -0.353 44.651 45.100 -0.160 0.000 0.643 353 G HN 0.486 nan 8.290 nan 0.000 0.522 354 D N 1.178 121.485 120.400 -0.156 0.000 2.294 354 D HA 0.502 5.143 4.640 0.002 0.000 0.250 354 D C 0.353 176.644 176.300 -0.016 0.000 1.058 354 D CA -0.262 53.705 54.000 -0.055 0.000 0.950 354 D CB 0.787 41.527 40.800 -0.100 0.000 1.158 354 D HN 0.498 nan 8.370 nan 0.000 0.453 355 N N 0.770 119.530 118.700 0.100 0.000 2.314 355 N HA 0.599 5.340 4.740 0.002 0.000 0.304 355 N C -1.271 174.302 175.510 0.104 0.000 1.073 355 N CA -0.544 52.596 53.050 0.150 0.000 0.822 355 N CB 2.259 40.878 38.487 0.221 0.000 1.280 355 N HN 0.234 nan 8.380 nan 0.000 0.489 356 I N -0.157 120.482 120.570 0.116 0.000 2.841 356 I HA 0.276 4.447 4.170 0.002 0.000 0.298 356 I C -0.478 175.723 176.117 0.141 0.000 1.304 356 I CA -0.644 60.720 61.300 0.107 0.000 1.019 356 I CB 2.357 40.403 38.000 0.077 0.000 1.282 356 I HN 0.572 nan 8.210 nan 0.000 0.432 357 K N 6.413 126.889 120.400 0.127 0.000 2.270 357 K HA 0.612 4.933 4.320 0.002 0.000 0.276 357 K C -0.972 175.718 176.600 0.151 0.000 1.023 357 K CA -0.300 56.071 56.287 0.140 0.000 0.955 357 K CB 0.630 33.200 32.500 0.116 0.000 0.975 357 K HN 0.728 nan 8.250 nan 0.000 0.471 358 M N 4.163 123.868 119.600 0.174 0.000 2.284 358 M HA 0.198 4.679 4.480 0.002 0.000 0.281 358 M C -1.929 174.433 176.300 0.103 0.000 1.083 358 M CA -0.769 54.631 55.300 0.167 0.000 0.965 358 M CB 1.755 34.504 32.600 0.248 0.000 1.717 358 M HN 0.279 nan 8.290 nan 0.000 0.479 359 V N 5.188 125.115 119.914 0.021 0.000 2.432 359 V HA 0.555 4.676 4.120 0.002 0.000 0.275 359 V C -0.344 175.606 176.094 -0.240 0.000 1.043 359 V CA -0.486 61.752 62.300 -0.104 0.000 0.925 359 V CB 1.370 33.148 31.823 -0.074 0.000 0.985 359 V HN 0.692 nan 8.190 nan 0.000 0.466 360 V N 3.807 123.371 119.914 -0.584 0.000 2.680 360 V HA 0.585 4.706 4.120 0.002 0.000 0.309 360 V C 0.034 175.657 176.094 -0.784 0.000 1.052 360 V CA -0.419 61.417 62.300 -0.775 0.000 0.908 360 V CB 2.433 33.498 31.823 -1.262 0.000 1.001 360 V HN 0.913 nan 8.190 nan 0.000 0.431 361 T N 5.337 119.581 114.554 -0.518 0.000 2.840 361 T HA 0.590 4.941 4.350 0.002 0.000 0.287 361 T C -0.431 174.075 174.700 -0.323 0.000 0.991 361 T CA -0.326 61.556 62.100 -0.363 0.000 0.964 361 T CB 0.903 69.643 68.868 -0.214 0.000 0.954 361 T HN 0.340 nan 8.240 nan 0.000 0.438 362 L N 3.455 124.510 121.223 -0.279 0.000 2.399 362 L HA 0.476 4.817 4.340 0.002 0.000 0.266 362 L C 1.554 178.320 176.870 -0.174 0.000 1.114 362 L CA -0.710 54.005 54.840 -0.207 0.000 0.804 362 L CB 0.909 42.877 42.059 -0.152 0.000 1.146 362 L HN 0.664 nan 8.230 nan 0.000 0.451 363 I N 0.168 120.613 120.570 -0.207 0.000 2.252 363 I HA -0.152 4.019 4.170 0.002 0.000 0.245 363 I C 0.416 176.292 176.117 -0.402 0.000 1.102 363 I CA 0.957 62.057 61.300 -0.333 0.000 1.385 363 I CB 0.040 37.713 38.000 -0.543 0.000 1.064 363 I HN 0.598 nan 8.210 nan 0.000 0.414 364 H N 0.170 119.215 119.070 -0.041 0.000 2.621 364 H HA 0.341 4.898 4.556 0.002 0.000 0.360 364 H C -2.369 172.915 175.328 -0.073 0.000 1.163 364 H CA -2.212 53.807 56.048 -0.048 0.000 1.194 364 H CB 1.272 31.012 29.762 -0.037 0.000 1.649 364 H HN -0.111 nan 8.280 nan 0.000 0.532 365 P HA 0.163 nan 4.420 nan 0.000 0.278 365 P C -0.735 176.525 177.300 -0.067 0.000 1.238 365 P CA -0.099 62.983 63.100 -0.030 0.000 0.794 365 P CB 1.481 33.155 31.700 -0.044 0.000 0.955 366 I N 1.124 121.610 120.570 -0.140 0.000 2.608 366 I HA 0.311 4.482 4.170 0.002 0.000 0.295 366 I C 0.369 176.381 176.117 -0.176 0.000 1.049 366 I CA -1.238 59.935 61.300 -0.211 0.000 1.063 366 I CB 1.918 39.636 38.000 -0.470 0.000 1.248 366 I HN 0.365 nan 8.210 nan 0.000 0.424 367 A N 8.289 131.029 122.820 -0.132 0.000 2.484 367 A HA 0.516 4.837 4.320 0.002 0.000 0.268 367 A C 0.004 177.531 177.584 -0.094 0.000 1.114 367 A CA 0.128 52.116 52.037 -0.081 0.000 0.780 367 A CB -0.180 18.779 19.000 -0.067 0.000 1.061 367 A HN 0.745 nan 8.150 nan 0.000 0.505 368 M N 1.713 121.291 119.600 -0.036 0.000 2.578 368 M HA 0.781 5.262 4.480 0.002 0.000 0.276 368 M C -2.045 174.226 176.300 -0.048 0.000 1.245 368 M CA -0.861 54.391 55.300 -0.080 0.000 0.871 368 M CB 2.437 34.898 32.600 -0.231 0.000 1.722 368 M HN 0.476 nan 8.290 nan 0.000 0.473 369 D N -0.723 119.638 120.400 -0.066 0.000 2.579 369 D HA 0.498 5.139 4.640 0.002 0.000 0.257 369 D C -1.542 174.720 176.300 -0.063 0.000 1.176 369 D CA -0.533 53.428 54.000 -0.065 0.000 0.914 369 D CB 0.654 41.439 40.800 -0.024 0.000 1.431 369 D HN 0.605 nan 8.370 nan 0.000 0.454 370 D N -0.847 119.520 120.400 -0.054 0.000 2.548 370 D HA 0.377 5.018 4.640 0.002 0.000 0.231 370 D C 1.621 177.916 176.300 -0.009 0.000 1.142 370 D CA 2.348 56.331 54.000 -0.029 0.000 0.866 370 D CB 0.368 41.155 40.800 -0.022 0.000 1.190 370 D HN 0.804 nan 8.370 nan 0.000 0.469 371 G N 0.813 109.619 108.800 0.009 0.000 2.225 371 G HA2 -0.280 3.681 3.960 0.002 0.000 0.254 371 G HA3 -0.280 3.681 3.960 0.002 0.000 0.254 371 G C 0.287 175.203 174.900 0.026 0.000 0.988 371 G CA 0.188 45.298 45.100 0.017 0.000 0.625 371 G HN 0.544 nan 8.290 nan 0.000 0.527 372 L N 1.271 122.518 121.223 0.040 0.000 2.490 372 L HA 0.733 5.074 4.340 0.002 0.000 0.274 372 L C 0.711 177.651 176.870 0.116 0.000 1.201 372 L CA -0.345 54.545 54.840 0.083 0.000 0.869 372 L CB 0.438 42.566 42.059 0.115 0.000 1.123 372 L HN 0.273 nan 8.230 nan 0.000 0.484 373 R N 3.888 124.426 120.500 0.065 0.000 2.573 373 R HA 0.769 5.110 4.340 0.002 0.000 0.272 373 R C -1.024 175.261 176.300 -0.026 0.000 1.009 373 R CA -0.006 56.063 56.100 -0.051 0.000 1.059 373 R CB 1.136 31.394 30.300 -0.071 0.000 1.112 373 R HN 0.627 nan 8.270 nan 0.000 0.517 374 F N -1.662 118.195 119.950 -0.156 0.000 2.713 374 F HA 0.817 5.345 4.527 0.002 0.000 0.311 374 F C -1.470 174.246 175.800 -0.141 0.000 1.141 374 F CA -1.580 56.223 58.000 -0.328 0.000 0.939 374 F CB 0.958 39.393 39.000 -0.943 0.000 1.325 374 F HN 0.536 nan 8.300 nan 0.000 0.453 375 A N 1.509 124.417 122.820 0.146 0.000 2.330 375 A HA 0.883 5.204 4.320 0.002 0.000 0.329 375 A C -1.178 176.497 177.584 0.152 0.000 1.135 375 A CA -0.955 51.141 52.037 0.097 0.000 0.817 375 A CB 1.117 20.149 19.000 0.054 0.000 1.269 375 A HN 0.762 nan 8.150 nan 0.000 0.469 376 I N 1.330 121.913 120.570 0.022 0.000 2.362 376 I HA 0.426 4.597 4.170 0.002 0.000 0.289 376 I C -0.107 175.929 176.117 -0.135 0.000 0.994 376 I CA -0.321 60.877 61.300 -0.169 0.000 1.158 376 I CB 1.608 39.501 38.000 -0.178 0.000 1.315 376 I HN 0.684 nan 8.210 nan 0.000 0.451 377 R N 4.609 125.009 120.500 -0.167 0.000 2.740 377 R HA 0.528 4.869 4.340 0.002 0.000 0.282 377 R C -0.855 175.375 176.300 -0.116 0.000 0.969 377 R CA -0.855 55.182 56.100 -0.106 0.000 0.918 377 R CB 2.366 32.624 30.300 -0.069 0.000 1.175 377 R HN 0.507 nan 8.270 nan 0.000 0.464 378 E N 1.198 121.362 120.200 -0.060 0.000 2.256 378 E HA 0.212 4.563 4.350 0.002 0.000 0.243 378 E C -0.459 176.132 176.600 -0.016 0.000 0.925 378 E CA -0.383 55.997 56.400 -0.034 0.000 0.748 378 E CB 1.415 31.134 29.700 0.031 0.000 1.206 378 E HN 0.891 nan 8.360 nan 0.000 0.428 379 G N 2.437 111.224 108.800 -0.022 0.000 2.381 379 G HA2 -0.243 3.718 3.960 0.002 0.000 0.281 379 G HA3 -0.243 3.718 3.960 0.002 0.000 0.281 379 G C 0.921 175.813 174.900 -0.013 0.000 0.984 379 G CA 0.424 45.520 45.100 -0.008 0.000 1.339 379 G HN 1.023 nan 8.290 nan 0.000 0.485 380 G N 0.450 109.236 108.800 -0.022 0.000 2.674 380 G HA2 -0.385 3.576 3.960 0.002 0.000 0.236 380 G HA3 -0.385 3.576 3.960 0.002 0.000 0.236 380 G C 0.874 175.741 174.900 -0.055 0.000 1.178 380 G CA 1.232 46.309 45.100 -0.039 0.000 0.721 380 G HN 1.146 nan 8.290 nan 0.000 0.515 381 R N 1.626 122.105 120.500 -0.035 0.000 2.537 381 R HA 0.441 4.782 4.340 0.002 0.000 0.280 381 R C -0.105 176.167 176.300 -0.046 0.000 1.058 381 R CA 0.521 56.601 56.100 -0.033 0.000 1.057 381 R CB 0.328 30.624 30.300 -0.008 0.000 0.973 381 R HN 0.217 nan 8.270 nan 0.000 0.438 382 T N 3.107 117.628 114.554 -0.054 0.000 2.749 382 T HA 0.142 4.493 4.350 0.002 0.000 0.295 382 T C 1.148 175.825 174.700 -0.038 0.000 0.936 382 T CA -0.496 61.570 62.100 -0.056 0.000 1.060 382 T CB 1.132 69.961 68.868 -0.064 0.000 0.904 382 T HN 0.562 nan 8.240 nan 0.000 0.500 383 V N 0.934 120.827 119.914 -0.035 0.000 3.645 383 V HA 0.681 4.802 4.120 0.002 0.000 0.275 383 V C 0.719 176.792 176.094 -0.036 0.000 1.356 383 V CA 0.440 62.725 62.300 -0.025 0.000 1.051 383 V CB -0.089 31.741 31.823 0.011 0.000 0.828 383 V HN 0.887 nan 8.190 nan 0.000 0.441 384 G N -0.823 107.961 108.800 -0.027 0.000 2.559 384 G HA2 0.795 4.756 3.960 0.002 0.000 0.291 384 G HA3 0.795 4.756 3.960 0.002 0.000 0.291 384 G C -1.565 173.335 174.900 0.001 0.000 1.424 384 G CA -0.165 44.923 45.100 -0.020 0.000 0.786 384 G HN 0.984 nan 8.290 nan 0.000 0.485 385 A N -1.252 121.574 122.820 0.010 0.000 2.498 385 A HA 1.036 5.357 4.320 0.002 0.000 0.298 385 A C -0.014 177.441 177.584 -0.216 0.000 1.075 385 A CA 0.027 52.005 52.037 -0.098 0.000 0.714 385 A CB 1.972 20.947 19.000 -0.041 0.000 1.299 385 A HN 2.275 nan 8.150 nan 0.000 0.407 386 G N -1.132 107.257 108.800 -0.685 0.000 2.660 386 G HA2 0.685 4.646 3.960 0.002 0.000 0.290 386 G HA3 0.685 4.646 3.960 0.002 0.000 0.290 386 G C -1.760 172.529 174.900 -1.018 0.000 1.432 386 G CA 0.013 44.627 45.100 -0.810 0.000 0.807 386 G HN 1.848 nan 8.290 nan 0.000 0.485 387 V N -0.061 119.620 119.914 -0.388 0.000 2.789 387 V HA 0.662 4.783 4.120 0.002 0.000 0.311 387 V C -0.536 175.672 176.094 0.191 0.000 1.073 387 V CA -0.741 61.488 62.300 -0.118 0.000 0.921 387 V CB 1.995 33.785 31.823 -0.054 0.000 1.009 387 V HN 0.716 nan 8.190 nan 0.000 0.426 388 V N 7.479 127.524 119.914 0.218 0.000 2.403 388 V HA 0.278 4.400 4.120 0.002 0.000 0.265 388 V C 1.407 177.573 176.094 0.121 0.000 1.034 388 V CA 0.907 63.296 62.300 0.149 0.000 1.036 388 V CB 0.334 32.111 31.823 -0.076 0.000 1.032 388 V HN 1.154 nan 8.190 nan 0.000 0.478 389 A N 5.834 128.758 122.820 0.175 0.000 1.897 389 A HA 0.066 4.387 4.320 0.002 0.000 0.215 389 A C 0.903 178.534 177.584 0.077 0.000 1.181 389 A CA 1.094 53.201 52.037 0.116 0.000 0.620 389 A CB 0.099 19.180 19.000 0.134 0.000 0.821 389 A HN 0.827 nan 8.150 nan 0.000 0.443 390 K N -0.960 119.497 120.400 0.094 0.000 2.569 390 K HA 0.492 4.813 4.320 0.002 0.000 0.259 390 K C -0.899 175.728 176.600 0.045 0.000 0.932 390 K CA -0.534 55.776 56.287 0.040 0.000 0.833 390 K CB 1.157 33.675 32.500 0.030 0.000 1.340 390 K HN 0.333 nan 8.250 nan 0.000 0.429 391 V N 1.449 121.331 119.914 -0.053 0.000 2.834 391 V HA 0.359 4.480 4.120 0.002 0.000 0.301 391 V C 0.369 176.422 176.094 -0.069 0.000 1.066 391 V CA -0.272 61.960 62.300 -0.114 0.000 1.052 391 V CB 0.695 32.214 31.823 -0.506 0.000 1.021 391 V HN 0.940 nan 8.190 nan 0.000 0.480 392 L N 2.898 124.110 121.223 -0.018 0.000 2.663 392 L HA 0.637 4.978 4.340 0.002 0.000 0.218 392 L C 1.199 178.105 176.870 0.060 0.000 1.043 392 L CA 0.740 55.588 54.840 0.013 0.000 0.876 392 L CB 0.171 42.231 42.059 0.002 0.000 1.263 392 L HN 0.913 nan 8.230 nan 0.000 0.486 393 G N 0.000 108.864 108.800 0.106 0.000 5.446 393 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 393 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 393 G CA 0.000 45.185 45.100 0.142 0.000 0.502 393 G HN 0.000 nan 8.290 nan 0.000 0.925