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_L 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 3.958 3.960 -0.004 0.000 0.244 59 G C 0.000 174.908 174.900 0.013 0.000 0.946 59 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 60 I N 1.066 121.649 120.570 0.022 0.000 2.775 60 I HA 0.116 4.284 4.170 -0.004 0.000 0.290 60 I C 0.456 176.566 176.117 -0.012 0.000 1.203 60 I CA 0.484 61.801 61.300 0.029 0.000 1.433 60 I CB 0.513 38.508 38.000 -0.008 0.000 1.354 60 I HN 0.234 nan 8.210 nan 0.000 0.579 61 T N 7.883 122.427 114.554 -0.017 0.000 2.728 61 T HA 0.557 4.905 4.350 -0.004 0.000 0.296 61 T C 0.088 174.745 174.700 -0.071 0.000 0.940 61 T CA -0.242 61.838 62.100 -0.033 0.000 1.013 61 T CB 0.283 69.141 68.868 -0.016 0.000 0.912 61 T HN 0.300 nan 8.240 nan 0.000 0.484 62 I N 3.380 123.906 120.570 -0.073 0.000 2.533 62 I HA 0.418 4.586 4.170 -0.004 0.000 0.290 62 I C -0.499 175.565 176.117 -0.089 0.000 1.056 62 I CA -1.103 60.136 61.300 -0.100 0.000 1.057 62 I CB 2.039 39.965 38.000 -0.124 0.000 1.240 62 I HN 0.406 nan 8.210 nan 0.000 0.423 63 N N 5.190 123.826 118.700 -0.106 0.000 2.444 63 N HA 0.504 5.241 4.740 -0.004 0.000 0.262 63 N C -0.593 174.843 175.510 -0.124 0.000 0.974 63 N CA -0.193 52.800 53.050 -0.094 0.000 0.933 63 N CB 2.248 40.686 38.487 -0.081 0.000 1.137 63 N HN 0.739 nan 8.380 nan 0.000 0.498 64 T N -1.920 112.582 114.554 -0.087 0.000 2.864 64 T HA 0.535 4.882 4.350 -0.004 0.000 0.299 64 T C -0.431 174.255 174.700 -0.022 0.000 1.166 64 T CA -0.764 61.287 62.100 -0.082 0.000 1.007 64 T CB 1.828 70.652 68.868 -0.073 0.000 1.219 64 T HN 0.104 nan 8.240 nan 0.000 0.506 65 S N 0.692 116.396 115.700 0.007 0.000 2.521 65 S HA 0.567 5.034 4.470 -0.004 0.000 0.295 65 S C -1.528 173.144 174.600 0.121 0.000 1.098 65 S CA -0.688 57.544 58.200 0.055 0.000 0.999 65 S CB 0.743 63.970 63.200 0.045 0.000 1.034 65 S HN 0.839 nan 8.310 nan 0.000 0.483 66 H N 3.112 122.195 119.070 0.021 0.000 2.800 66 H HA 0.615 5.168 4.556 -0.004 0.000 0.322 66 H C -1.012 174.339 175.328 0.039 0.000 0.979 66 H CA -0.448 55.622 56.048 0.036 0.000 1.277 66 H CB 0.762 30.533 29.762 0.016 0.000 1.484 66 H HN 0.506 nan 8.280 nan 0.000 0.512 67 V N 2.139 122.025 119.914 -0.048 0.000 3.046 67 V HA 0.710 4.828 4.120 -0.004 0.000 0.316 67 V C -0.414 175.610 176.094 -0.116 0.000 1.104 67 V CA -0.896 61.411 62.300 0.011 0.000 1.006 67 V CB 2.577 34.410 31.823 0.018 0.000 1.058 67 V HN 0.743 nan 8.190 nan 0.000 0.440 68 E N 1.076 121.269 120.200 -0.010 0.000 2.317 68 E HA 0.729 5.077 4.350 -0.004 0.000 0.270 68 E C -1.941 174.661 176.600 0.003 0.000 0.885 68 E CA -0.548 55.773 56.400 -0.132 0.000 0.760 68 E CB 2.709 32.457 29.700 0.080 0.000 1.227 68 E HN 0.889 nan 8.360 nan 0.000 0.434 69 Y N -1.407 118.851 120.300 -0.070 0.000 2.689 69 Y HA 0.630 5.177 4.550 -0.004 0.000 0.333 69 Y C -1.610 174.330 175.900 0.066 0.000 1.208 69 Y CA -1.409 56.703 58.100 0.021 0.000 1.055 69 Y CB 1.075 39.531 38.460 -0.005 0.000 1.304 69 Y HN 0.241 nan 8.280 nan 0.000 0.455 70 D N 0.385 121.023 120.400 0.396 0.000 2.575 70 D HA 0.626 5.264 4.640 -0.004 0.000 0.236 70 D C -0.746 175.738 176.300 0.308 0.000 1.075 70 D CA -0.409 53.791 54.000 0.333 0.000 0.860 70 D CB 2.219 43.174 40.800 0.258 0.000 1.475 70 D HN 0.827 nan 8.370 nan 0.000 0.474 71 T N -1.955 112.779 114.554 0.300 0.000 2.949 71 T HA 0.502 4.850 4.350 -0.004 0.000 0.287 71 T C -1.972 172.818 174.700 0.149 0.000 1.034 71 T CA -1.921 60.314 62.100 0.225 0.000 1.018 71 T CB 1.550 70.591 68.868 0.288 0.000 1.135 71 T HN -0.038 nan 8.240 nan 0.000 0.532 72 P HA -0.072 nan 4.420 nan 0.000 0.218 72 P C 1.322 178.660 177.300 0.064 0.000 1.146 72 P CA 1.375 64.518 63.100 0.072 0.000 0.813 72 P CB -0.045 31.686 31.700 0.051 0.000 0.778 73 T N -6.303 108.294 114.554 0.072 0.000 2.975 73 T HA 0.261 4.609 4.350 -0.004 0.000 0.257 73 T C 0.725 175.439 174.700 0.022 0.000 1.003 73 T CA -0.359 61.769 62.100 0.045 0.000 0.932 73 T CB 0.390 69.281 68.868 0.039 0.000 1.087 73 T HN -0.050 nan 8.240 nan 0.000 0.512 74 R N 0.280 120.793 120.500 0.023 0.000 2.808 74 R HA 0.555 4.893 4.340 -0.004 0.000 0.272 74 R C -1.791 174.429 176.300 -0.134 0.000 0.995 74 R CA -0.797 55.230 56.100 -0.121 0.000 0.917 74 R CB 1.324 31.437 30.300 -0.311 0.000 1.217 74 R HN 0.292 nan 8.270 nan 0.000 0.471 75 H N 0.727 119.595 119.070 -0.337 0.000 2.466 75 H HA 0.408 4.962 4.556 -0.004 0.000 0.338 75 H C -1.436 173.619 175.328 -0.455 0.000 1.091 75 H CA -0.368 55.532 56.048 -0.247 0.000 1.207 75 H CB 0.647 30.328 29.762 -0.134 0.000 1.466 75 H HN 0.392 nan 8.280 nan 0.000 0.493 76 Y N 2.503 122.297 120.300 -0.842 0.000 2.429 76 Y HA 0.615 5.163 4.550 -0.004 0.000 0.342 76 Y C -0.158 175.222 175.900 -0.867 0.000 1.004 76 Y CA -0.812 56.840 58.100 -0.747 0.000 1.075 76 Y CB 1.988 39.973 38.460 -0.791 0.000 1.214 76 Y HN 0.806 nan 8.280 nan 0.000 0.455 77 A N 2.482 125.093 122.820 -0.350 0.000 2.287 77 A HA 0.544 4.862 4.320 -0.004 0.000 0.317 77 A C -1.637 175.788 177.584 -0.265 0.000 1.220 77 A CA -0.522 51.316 52.037 -0.332 0.000 0.835 77 A CB 0.155 19.069 19.000 -0.143 0.000 1.180 77 A HN 0.940 nan 8.150 nan 0.000 0.500 78 H N 1.827 120.620 119.070 -0.461 0.000 2.727 78 H HA 0.571 5.125 4.556 -0.004 0.000 0.330 78 H C -0.651 174.556 175.328 -0.203 0.000 0.986 78 H CA -0.796 55.105 56.048 -0.246 0.000 1.251 78 H CB 1.374 31.066 29.762 -0.118 0.000 1.493 78 H HN 0.607 nan 8.280 nan 0.000 0.515 79 V N 2.277 122.163 119.914 -0.047 0.000 2.617 79 V HA 0.472 4.590 4.120 -0.004 0.000 0.298 79 V C -0.206 175.937 176.094 0.081 0.000 1.048 79 V CA -0.675 61.639 62.300 0.023 0.000 0.964 79 V CB 1.645 33.452 31.823 -0.027 0.000 1.004 79 V HN 0.857 nan 8.190 nan 0.000 0.466 80 D N 1.343 121.796 120.400 0.088 0.000 2.970 80 D HA 0.590 5.228 4.640 -0.004 0.000 0.230 80 D C -1.193 175.079 176.300 -0.046 0.000 1.276 80 D CA -0.082 53.983 54.000 0.109 0.000 0.910 80 D CB 1.813 42.710 40.800 0.162 0.000 1.590 80 D HN 0.906 nan 8.370 nan 0.000 0.551 81 C N 4.827 123.996 119.300 -0.219 0.000 2.529 81 C HA 0.596 5.053 4.460 -0.004 0.000 0.329 81 C C -0.878 174.005 174.990 -0.178 0.000 1.194 81 C CA -1.109 57.650 59.018 -0.432 0.000 1.779 81 C CB 1.951 29.064 27.740 -1.044 0.000 2.322 81 C HN 0.597 nan 8.230 nan 0.000 0.500 82 P HA 0.068 nan 4.420 nan 0.000 0.214 82 P C 0.521 177.871 177.300 0.083 0.000 1.162 82 P CA 1.372 64.478 63.100 0.009 0.000 0.874 82 P CB 0.250 31.944 31.700 -0.010 0.000 0.784 83 G N -2.016 106.817 108.800 0.055 0.000 2.568 83 G HA2 0.201 4.159 3.960 -0.004 0.000 0.313 83 G HA3 0.201 4.159 3.960 -0.004 0.000 0.313 83 G C 0.526 175.600 174.900 0.289 0.000 1.227 83 G CA -0.220 44.975 45.100 0.159 0.000 0.979 83 G HN 0.120 nan 8.290 nan 0.000 0.486 84 H N 0.829 120.043 119.070 0.240 0.000 2.319 84 H HA -0.184 4.373 4.556 0.001 0.000 0.297 84 H C 2.596 178.058 175.328 0.223 0.000 1.097 84 H CA 2.269 58.509 56.048 0.319 0.000 1.285 84 H CB -0.280 29.590 29.762 0.180 0.000 1.368 84 H HN 0.451 nan 8.280 nan 0.000 0.495 85 A N 0.968 123.987 122.820 0.331 0.000 1.940 85 A HA -0.191 4.127 4.320 -0.004 0.000 0.219 85 A C 2.233 179.824 177.584 0.012 0.000 1.176 85 A CA 1.825 53.968 52.037 0.178 0.000 0.631 85 A CB -0.347 18.710 19.000 0.094 0.000 0.814 85 A HN 0.509 nan 8.150 nan 0.000 0.446 86 D N -1.215 119.158 120.400 -0.046 0.000 2.084 86 D HA -0.156 4.482 4.640 -0.004 0.000 0.194 86 D C 1.741 177.867 176.300 -0.291 0.000 0.990 86 D CA 1.487 55.362 54.000 -0.209 0.000 0.826 86 D CB -0.475 40.157 40.800 -0.279 0.000 0.971 86 D HN 0.572 nan 8.370 nan 0.000 0.453 87 Y N 1.455 121.659 120.300 -0.159 0.000 2.114 87 Y HA -0.220 4.327 4.550 -0.006 0.000 0.282 87 Y C 2.659 178.407 175.900 -0.254 0.000 1.165 87 Y CA 0.649 58.574 58.100 -0.291 0.000 1.148 87 Y CB -0.879 37.243 38.460 -0.564 0.000 0.972 87 Y HN -0.178 nan 8.280 nan 0.000 0.504 88 V N 0.229 120.125 119.914 -0.031 0.000 2.255 88 V HA -0.352 3.766 4.120 -0.004 0.000 0.247 88 V C 2.171 178.183 176.094 -0.136 0.000 1.051 88 V CA 2.265 64.547 62.300 -0.029 0.000 1.018 88 V CB -0.660 31.215 31.823 0.088 0.000 0.641 88 V HN 0.376 nan 8.190 nan 0.000 0.445 89 K N -0.038 120.203 120.400 -0.265 0.000 2.057 89 K HA -0.178 4.140 4.320 -0.004 0.000 0.207 89 K C 2.159 178.606 176.600 -0.254 0.000 1.049 89 K CA 1.510 57.540 56.287 -0.427 0.000 0.931 89 K CB -0.349 31.827 32.500 -0.540 0.000 0.714 89 K HN 0.416 nan 8.250 nan 0.000 0.440 90 N N 0.785 119.361 118.700 -0.206 0.000 2.084 90 N HA -0.094 4.644 4.740 -0.004 0.000 0.190 90 N C 1.845 177.289 175.510 -0.110 0.000 1.030 90 N CA 1.292 54.247 53.050 -0.159 0.000 0.849 90 N CB -0.011 38.363 38.487 -0.187 0.000 1.012 90 N HN 0.196 nan 8.380 nan 0.000 0.423 91 M N 0.371 119.914 119.600 -0.094 0.000 2.086 91 M HA -0.119 4.359 4.480 -0.004 0.000 0.261 91 M C 2.148 178.418 176.300 -0.050 0.000 1.067 91 M CA 1.268 56.533 55.300 -0.059 0.000 1.116 91 M CB -0.401 32.169 32.600 -0.050 0.000 1.348 91 M HN 0.092 nan 8.290 nan 0.000 0.407 92 I N 0.177 120.714 120.570 -0.055 0.000 2.133 92 I HA -0.246 3.921 4.170 -0.004 0.000 0.238 92 I C 2.588 178.659 176.117 -0.076 0.000 1.074 92 I CA 1.835 63.109 61.300 -0.044 0.000 1.342 92 I CB -0.796 37.202 38.000 -0.003 0.000 1.053 92 I HN 0.395 nan 8.210 nan 0.000 0.404 93 T N -1.048 113.452 114.554 -0.090 0.000 3.077 93 T HA 0.008 4.356 4.350 -0.004 0.000 0.269 93 T C 1.609 176.263 174.700 -0.077 0.000 1.146 93 T CA 0.693 62.739 62.100 -0.090 0.000 1.091 93 T CB -0.488 68.328 68.868 -0.087 0.000 0.892 93 T HN 0.658 nan 8.240 nan 0.000 0.533 94 G N 0.606 109.367 108.800 -0.065 0.000 2.155 94 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.257 94 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.257 94 G C 1.138 176.016 174.900 -0.038 0.000 0.983 94 G CA 0.445 45.518 45.100 -0.044 0.000 0.676 94 G HN 1.111 nan 8.290 nan 0.000 0.528 95 A N -0.282 122.508 122.820 -0.051 0.000 1.883 95 A HA 0.429 4.747 4.320 -0.004 0.000 0.217 95 A C 1.877 179.445 177.584 -0.026 0.000 1.186 95 A CA 2.253 54.264 52.037 -0.044 0.000 0.624 95 A CB -0.242 18.720 19.000 -0.064 0.000 0.822 95 A HN 2.125 nan 8.150 nan 0.000 0.444 96 A N 0.625 123.425 122.820 -0.035 0.000 2.511 96 A HA 0.576 4.893 4.320 -0.004 0.000 0.340 96 A C -0.680 176.894 177.584 -0.016 0.000 1.396 96 A CA -0.731 51.294 52.037 -0.019 0.000 0.887 96 A CB 0.091 19.066 19.000 -0.042 0.000 1.145 96 A HN 0.397 nan 8.150 nan 0.000 0.497 97 Q N 1.255 121.056 119.800 0.000 0.000 2.293 97 Q HA 0.698 5.035 4.340 -0.004 0.000 0.251 97 Q C -0.380 175.625 176.000 0.009 0.000 0.930 97 Q CA 0.443 56.249 55.803 0.006 0.000 0.893 97 Q CB 1.007 29.754 28.738 0.015 0.000 1.215 97 Q HN 0.715 nan 8.270 nan 0.000 0.425 98 M N 1.561 121.170 119.600 0.015 0.000 2.395 98 M HA 0.317 4.795 4.480 -0.004 0.000 0.307 98 M C -0.405 175.929 176.300 0.057 0.000 1.091 98 M CA -0.612 54.701 55.300 0.022 0.000 0.919 98 M CB 2.199 34.800 32.600 0.002 0.000 1.662 98 M HN 0.560 nan 8.290 nan 0.000 0.440 99 D N 1.444 121.893 120.400 0.081 0.000 2.333 99 D HA 0.206 4.844 4.640 -0.004 0.000 0.208 99 D C 0.616 177.038 176.300 0.204 0.000 0.984 99 D CA 0.647 54.725 54.000 0.131 0.000 0.873 99 D CB 0.839 41.711 40.800 0.120 0.000 0.935 99 D HN 0.812 nan 8.370 nan 0.000 0.521 100 G N -0.454 108.442 108.800 0.159 0.000 2.632 100 G HA2 0.569 4.526 3.960 -0.004 0.000 0.292 100 G HA3 0.569 4.526 3.960 -0.004 0.000 0.292 100 G C -1.814 173.131 174.900 0.075 0.000 1.465 100 G CA -0.216 44.998 45.100 0.189 0.000 0.824 100 G HN 0.145 nan 8.290 nan 0.000 0.509 101 A N 0.176 123.018 122.820 0.036 0.000 2.454 101 A HA 0.862 5.179 4.320 -0.004 0.000 0.302 101 A C -0.841 176.713 177.584 -0.051 0.000 1.079 101 A CA -0.694 51.314 52.037 -0.047 0.000 0.731 101 A CB 1.321 20.267 19.000 -0.091 0.000 1.299 101 A HN 0.752 nan 8.150 nan 0.000 0.413 102 I N 2.038 122.562 120.570 -0.078 0.000 2.359 102 I HA 0.221 4.389 4.170 -0.004 0.000 0.284 102 I C -0.729 175.349 176.117 -0.065 0.000 1.018 102 I CA -0.563 60.709 61.300 -0.046 0.000 1.173 102 I CB 1.367 39.353 38.000 -0.023 0.000 1.326 102 I HN 0.564 nan 8.210 nan 0.000 0.462 103 L N 8.894 130.076 121.223 -0.069 0.000 2.315 103 L HA 0.365 4.703 4.340 -0.004 0.000 0.283 103 L C -0.441 176.416 176.870 -0.022 0.000 1.089 103 L CA 0.129 54.924 54.840 -0.075 0.000 0.833 103 L CB 1.017 43.013 42.059 -0.105 0.000 1.170 103 L HN 0.276 nan 8.230 nan 0.000 0.442 104 V N 6.302 126.201 119.914 -0.025 0.000 2.407 104 V HA 0.483 4.601 4.120 -0.004 0.000 0.278 104 V C -0.295 175.800 176.094 0.002 0.000 1.037 104 V CA -0.499 61.810 62.300 0.015 0.000 0.900 104 V CB 1.600 33.409 31.823 -0.024 0.000 0.983 104 V HN 0.550 nan 8.190 nan 0.000 0.459 105 V N 4.400 124.334 119.914 0.033 0.000 2.482 105 V HA 0.596 4.714 4.120 -0.004 0.000 0.295 105 V C 0.370 176.477 176.094 0.023 0.000 1.026 105 V CA -0.808 61.495 62.300 0.006 0.000 0.856 105 V CB 1.745 33.564 31.823 -0.007 0.000 1.001 105 V HN 0.972 nan 8.190 nan 0.000 0.424 106 A N 3.578 126.402 122.820 0.006 0.000 2.488 106 A HA 0.599 4.916 4.320 -0.004 0.000 0.249 106 A C 1.496 179.080 177.584 0.001 0.000 1.083 106 A CA 0.504 52.544 52.037 0.006 0.000 0.768 106 A CB 0.651 19.646 19.000 -0.008 0.000 1.017 106 A HN 1.422 nan 8.150 nan 0.000 0.496 107 A N 2.740 125.561 122.820 0.002 0.000 2.015 107 A HA -0.020 4.297 4.320 -0.004 0.000 0.219 107 A C 2.139 179.720 177.584 -0.006 0.000 1.163 107 A CA 2.269 54.304 52.037 -0.003 0.000 0.646 107 A CB -0.860 18.138 19.000 -0.003 0.000 0.806 107 A HN 0.778 nan 8.150 nan 0.000 0.448 108 T N 0.424 114.973 114.554 -0.009 0.000 2.622 108 T HA -0.130 4.218 4.350 -0.004 0.000 0.266 108 T C 1.347 176.042 174.700 -0.009 0.000 1.047 108 T CA 1.888 63.983 62.100 -0.010 0.000 1.159 108 T CB -0.374 68.486 68.868 -0.015 0.000 0.863 108 T HN 0.536 nan 8.240 nan 0.000 0.422 109 D N -0.080 120.314 120.400 -0.010 0.000 2.305 109 D HA 0.321 4.959 4.640 -0.004 0.000 0.206 109 D C 1.260 177.554 176.300 -0.010 0.000 0.974 109 D CA 0.857 54.851 54.000 -0.011 0.000 0.871 109 D CB -0.371 40.420 40.800 -0.014 0.000 0.947 109 D HN 0.542 nan 8.370 nan 0.000 0.516 110 G N 0.863 109.657 108.800 -0.010 0.000 2.796 110 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.226 110 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.226 110 G C -2.448 172.444 174.900 -0.014 0.000 1.381 110 G CA -0.996 44.099 45.100 -0.009 0.000 0.867 110 G HN 0.037 nan 8.290 nan 0.000 0.552 111 P HA 0.366 nan 4.420 nan 0.000 0.269 111 P C 0.381 177.668 177.300 -0.021 0.000 1.211 111 P CA 0.370 63.459 63.100 -0.018 0.000 0.781 111 P CB 0.335 32.033 31.700 -0.004 0.000 0.877 112 M N 0.944 120.523 119.600 -0.035 0.000 2.843 112 M HA 0.268 4.746 4.480 -0.004 0.000 0.273 112 M C -1.956 174.318 176.300 -0.044 0.000 1.286 112 M CA -2.132 53.147 55.300 -0.036 0.000 0.807 112 M CB 0.780 33.355 32.600 -0.043 0.000 1.684 112 M HN 0.039 nan 8.290 nan 0.000 0.458 113 P HA -0.134 nan 4.420 nan 0.000 0.214 113 P C 1.114 178.378 177.300 -0.061 0.000 1.163 113 P CA 1.799 64.879 63.100 -0.034 0.000 0.889 113 P CB 0.073 31.754 31.700 -0.033 0.000 0.790 114 Q N -1.198 118.547 119.800 -0.092 0.000 2.181 114 Q HA -0.126 4.212 4.340 -0.004 0.000 0.205 114 Q C 2.079 177.804 176.000 -0.458 0.000 0.980 114 Q CA 1.741 57.411 55.803 -0.222 0.000 0.862 114 Q CB -0.955 27.665 28.738 -0.197 0.000 0.905 114 Q HN 0.296 nan 8.270 nan 0.000 0.429 115 T N 0.808 115.200 114.554 -0.270 0.000 2.652 115 T HA -0.232 4.116 4.350 -0.004 0.000 0.267 115 T C 1.712 176.315 174.700 -0.162 0.000 1.039 115 T CA 1.656 63.632 62.100 -0.206 0.000 1.153 115 T CB -0.217 68.585 68.868 -0.111 0.000 0.863 115 T HN 0.332 nan 8.240 nan 0.000 0.428 116 R N 0.901 121.336 120.500 -0.109 0.000 2.066 116 R HA -0.078 4.259 4.340 -0.004 0.000 0.232 116 R C 2.369 178.566 176.300 -0.173 0.000 1.131 116 R CA 1.365 57.407 56.100 -0.096 0.000 0.955 116 R CB -0.130 30.181 30.300 0.018 0.000 0.851 116 R HN 0.361 nan 8.270 nan 0.000 0.432 117 E N -0.178 119.966 120.200 -0.094 0.000 2.085 117 E HA -0.219 4.128 4.350 -0.004 0.000 0.194 117 E C 1.962 178.564 176.600 0.003 0.000 0.994 117 E CA 1.356 57.749 56.400 -0.012 0.000 0.801 117 E CB -0.221 29.577 29.700 0.163 0.000 0.743 117 E HN 0.532 nan 8.360 nan 0.000 0.453 118 H N 0.549 119.512 119.070 -0.178 0.000 2.321 118 H HA -0.039 4.514 4.556 -0.004 0.000 0.300 118 H C 2.273 177.479 175.328 -0.203 0.000 1.087 118 H CA 0.883 56.793 56.048 -0.229 0.000 1.319 118 H CB -0.483 29.092 29.762 -0.312 0.000 1.379 118 H HN 0.165 nan 8.280 nan 0.000 0.501 119 I N 0.047 120.550 120.570 -0.110 0.000 2.208 119 I HA -0.257 3.911 4.170 -0.004 0.000 0.245 119 I C 2.436 178.450 176.117 -0.171 0.000 1.097 119 I CA 0.932 62.134 61.300 -0.164 0.000 1.363 119 I CB -0.284 37.585 38.000 -0.217 0.000 1.051 119 I HN 0.157 nan 8.210 nan 0.000 0.413 120 L N 1.001 121.963 121.223 -0.436 0.000 2.012 120 L HA -0.194 4.143 4.340 -0.004 0.000 0.210 120 L C 2.288 179.132 176.870 -0.043 0.000 1.073 120 L CA 1.828 56.447 54.840 -0.367 0.000 0.748 120 L CB -0.790 41.079 42.059 -0.318 0.000 0.891 120 L HN 0.144 nan 8.230 nan 0.000 0.431 121 L N -0.429 120.781 121.223 -0.021 0.000 2.042 121 L HA -0.173 4.165 4.340 -0.004 0.000 0.210 121 L C 2.484 179.380 176.870 0.043 0.000 1.076 121 L CA 1.412 56.267 54.840 0.025 0.000 0.749 121 L CB -1.226 40.838 42.059 0.008 0.000 0.893 121 L HN 0.532 nan 8.230 nan 0.000 0.432 122 G N -0.455 108.375 108.800 0.051 0.000 2.446 122 G HA2 -0.343 3.614 3.960 -0.004 0.000 0.217 122 G HA3 -0.343 3.614 3.960 -0.004 0.000 0.217 122 G C 1.620 176.655 174.900 0.224 0.000 1.168 122 G CA 0.933 46.102 45.100 0.114 0.000 0.771 122 G HN 0.217 nan 8.290 nan 0.000 0.551 123 R N -0.067 120.600 120.500 0.278 0.000 2.080 123 R HA -0.092 4.245 4.340 -0.004 0.000 0.236 123 R C 2.765 179.109 176.300 0.072 0.000 1.137 123 R CA 1.760 57.935 56.100 0.124 0.000 0.943 123 R CB -0.468 29.875 30.300 0.070 0.000 0.846 123 R HN 0.249 nan 8.270 nan 0.000 0.431 124 Q N -0.132 119.719 119.800 0.086 0.000 2.030 124 Q HA -0.109 4.229 4.340 -0.004 0.000 0.204 124 Q C 2.102 178.143 176.000 0.069 0.000 0.986 124 Q CA 2.097 57.947 55.803 0.079 0.000 0.843 124 Q CB -0.627 28.166 28.738 0.090 0.000 0.904 124 Q HN 0.496 nan 8.270 nan 0.000 0.420 125 V N -3.377 116.573 119.914 0.061 0.000 3.380 125 V HA 0.327 4.444 4.120 -0.004 0.000 0.268 125 V C 1.143 177.261 176.094 0.040 0.000 1.168 125 V CA 1.040 63.367 62.300 0.044 0.000 1.156 125 V CB -0.409 31.429 31.823 0.025 0.000 0.785 125 V HN 0.415 nan 8.190 nan 0.000 0.487 126 G N -0.179 108.651 108.800 0.051 0.000 2.141 126 G HA2 -0.169 3.789 3.960 -0.004 0.000 0.195 126 G HA3 -0.169 3.789 3.960 -0.004 0.000 0.195 126 G C -0.121 174.810 174.900 0.051 0.000 1.012 126 G CA -0.145 44.978 45.100 0.039 0.000 0.696 126 G HN 0.746 nan 8.290 nan 0.000 0.508 127 V N 2.098 122.069 119.914 0.094 0.000 2.427 127 V HA 0.238 4.356 4.120 -0.004 0.000 0.268 127 V C 0.246 176.419 176.094 0.132 0.000 1.046 127 V CA -0.413 61.943 62.300 0.092 0.000 0.970 127 V CB 1.276 33.142 31.823 0.071 0.000 1.001 127 V HN 0.283 nan 8.190 nan 0.000 0.476 128 P HA -0.061 nan 4.420 nan 0.000 0.219 128 P C -0.285 176.691 177.300 -0.539 0.000 1.150 128 P CA 1.165 64.085 63.100 -0.299 0.000 0.814 128 P CB 0.302 31.729 31.700 -0.455 0.000 0.787 129 Y N -1.097 119.309 120.300 0.177 0.000 2.553 129 Y HA 0.577 5.125 4.550 -0.004 0.000 0.347 129 Y C 0.335 176.271 175.900 0.059 0.000 1.019 129 Y CA -1.081 57.125 58.100 0.176 0.000 1.032 129 Y CB 1.959 40.507 38.460 0.147 0.000 1.284 129 Y HN -0.308 nan 8.280 nan 0.000 0.466 130 I N 3.774 124.464 120.570 0.200 0.000 2.569 130 I HA 0.447 4.615 4.170 -0.004 0.000 0.290 130 I C -1.087 175.011 176.117 -0.031 0.000 1.088 130 I CA -0.580 60.687 61.300 -0.055 0.000 1.047 130 I CB 2.050 39.808 38.000 -0.403 0.000 1.237 130 I HN 0.467 nan 8.210 nan 0.000 0.421 131 I N 5.837 126.367 120.570 -0.067 0.000 2.562 131 I HA 0.513 4.681 4.170 -0.004 0.000 0.301 131 I C -0.596 175.443 176.117 -0.130 0.000 1.003 131 I CA -0.987 60.207 61.300 -0.177 0.000 1.127 131 I CB 2.372 40.309 38.000 -0.105 0.000 1.304 131 I HN 0.147 nan 8.210 nan 0.000 0.446 132 V N 5.043 124.857 119.914 -0.166 0.000 2.628 132 V HA 0.384 4.502 4.120 -0.004 0.000 0.306 132 V C -0.994 175.093 176.094 -0.012 0.000 1.045 132 V CA -0.680 61.570 62.300 -0.083 0.000 0.905 132 V CB 1.927 33.683 31.823 -0.112 0.000 0.997 132 V HN 0.437 nan 8.190 nan 0.000 0.436 133 F N 4.862 124.764 119.950 -0.081 0.000 2.500 133 F HA 0.558 5.083 4.527 -0.004 0.000 0.349 133 F C -0.381 175.394 175.800 -0.042 0.000 1.127 133 F CA -0.727 57.245 58.000 -0.048 0.000 0.998 133 F CB 1.101 40.084 39.000 -0.028 0.000 1.237 133 F HN 0.322 nan 8.300 nan 0.000 0.439 134 L N 5.910 127.086 121.223 -0.079 0.000 2.385 134 L HA 0.160 4.497 4.340 -0.004 0.000 0.281 134 L C 0.015 176.926 176.870 0.067 0.000 1.106 134 L CA -0.046 54.786 54.840 -0.014 0.000 0.856 134 L CB 0.066 42.077 42.059 -0.079 0.000 1.186 134 L HN 0.615 nan 8.230 nan 0.000 0.453 135 N N 3.028 121.847 118.700 0.199 0.000 2.476 135 N HA 0.246 4.984 4.740 -0.004 0.000 0.276 135 N C -0.153 175.384 175.510 0.045 0.000 1.204 135 N CA -0.432 52.752 53.050 0.223 0.000 0.974 135 N CB 0.866 39.462 38.487 0.183 0.000 1.204 135 N HN 0.362 nan 8.380 nan 0.000 0.543 136 K N -0.221 120.164 120.400 -0.025 0.000 3.129 136 K HA -0.191 4.127 4.320 -0.004 0.000 0.273 136 K C 0.197 176.735 176.600 -0.103 0.000 1.123 136 K CA 0.376 56.606 56.287 -0.094 0.000 0.800 136 K CB -2.186 30.282 32.500 -0.053 0.000 1.238 136 K HN 0.467 nan 8.250 nan 0.000 0.492 137 C N 1.461 120.685 119.300 -0.127 0.000 2.491 137 C HA -0.055 4.403 4.460 -0.004 0.000 0.277 137 C C 1.961 176.923 174.990 -0.047 0.000 1.455 137 C CA 0.796 59.791 59.018 -0.039 0.000 1.758 137 C CB -0.725 27.062 27.740 0.077 0.000 1.745 137 C HN 0.601 nan 8.230 nan 0.000 0.558 138 D N -0.221 120.017 120.400 -0.269 0.000 2.363 138 D HA -0.065 4.573 4.640 -0.004 0.000 0.226 138 D C 1.604 177.871 176.300 -0.055 0.000 1.020 138 D CA 0.669 54.556 54.000 -0.188 0.000 0.892 138 D CB -0.103 40.429 40.800 -0.448 0.000 0.900 138 D HN 0.332 nan 8.370 nan 0.000 0.531 139 M N 0.288 119.861 119.600 -0.046 0.000 2.800 139 M HA 0.139 4.617 4.480 -0.004 0.000 0.257 139 M C 0.845 177.150 176.300 0.008 0.000 1.309 139 M CA 0.225 55.513 55.300 -0.020 0.000 1.202 139 M CB 0.216 32.797 32.600 -0.033 0.000 1.273 139 M HN -0.195 nan 8.290 nan 0.000 0.528 140 V N 2.759 122.682 119.914 0.015 0.000 3.083 140 V HA 0.149 4.266 4.120 -0.004 0.000 0.306 140 V C 0.361 176.484 176.094 0.048 0.000 1.077 140 V CA -0.147 62.168 62.300 0.026 0.000 1.073 140 V CB 1.003 32.839 31.823 0.022 0.000 1.081 140 V HN 0.541 nan 8.190 nan 0.000 0.474 141 D N 0.191 120.615 120.400 0.040 0.000 3.120 141 D HA 0.052 4.690 4.640 -0.004 0.000 0.331 141 D C -0.695 175.623 176.300 0.029 0.000 1.595 141 D CA -0.221 53.806 54.000 0.045 0.000 0.771 141 D CB 0.345 41.172 40.800 0.045 0.000 1.274 141 D HN 0.524 nan 8.370 nan 0.000 0.503 142 D N 1.478 121.893 120.400 0.024 0.000 2.438 142 D HA 0.089 4.726 4.640 -0.004 0.000 0.257 142 D C 1.230 177.538 176.300 0.013 0.000 1.148 142 D CA -0.253 53.757 54.000 0.016 0.000 0.902 142 D CB 1.396 42.203 40.800 0.012 0.000 1.062 142 D HN -0.206 nan 8.370 nan 0.000 0.518 143 E N 2.061 122.268 120.200 0.012 0.000 2.136 143 E HA -0.278 4.070 4.350 -0.004 0.000 0.208 143 E C 1.232 177.834 176.600 0.004 0.000 1.035 143 E CA 1.283 57.687 56.400 0.007 0.000 0.838 143 E CB 0.196 29.898 29.700 0.003 0.000 0.748 143 E HN 0.725 nan 8.360 nan 0.000 0.459 144 E N -0.031 120.172 120.200 0.004 0.000 2.051 144 E HA -0.184 4.164 4.350 -0.004 0.000 0.192 144 E C 2.183 178.784 176.600 0.002 0.000 0.991 144 E CA 0.917 57.318 56.400 0.002 0.000 0.799 144 E CB -0.165 29.536 29.700 0.002 0.000 0.748 144 E HN 0.090 nan 8.360 nan 0.000 0.449 145 L N 0.916 122.141 121.223 0.004 0.000 1.990 145 L HA -0.221 4.117 4.340 -0.004 0.000 0.213 145 L C 2.047 178.918 176.870 0.001 0.000 1.072 145 L CA 1.749 56.591 54.840 0.003 0.000 0.755 145 L CB -0.629 41.433 42.059 0.005 0.000 0.889 145 L HN 0.245 nan 8.230 nan 0.000 0.432 146 L N -0.845 120.379 121.223 0.002 0.000 1.989 146 L HA -0.249 4.088 4.340 -0.004 0.000 0.211 146 L C 2.586 179.452 176.870 -0.007 0.000 1.071 146 L CA 1.728 56.567 54.840 -0.002 0.000 0.749 146 L CB -0.800 41.260 42.059 0.003 0.000 0.890 146 L HN 0.282 nan 8.230 nan 0.000 0.431 147 E N 0.126 120.323 120.200 -0.006 0.000 2.171 147 E HA -0.254 4.094 4.350 -0.004 0.000 0.197 147 E C 1.913 178.509 176.600 -0.007 0.000 0.997 147 E CA 1.050 57.446 56.400 -0.008 0.000 0.810 147 E CB -0.173 29.524 29.700 -0.005 0.000 0.738 147 E HN 0.225 nan 8.360 nan 0.000 0.467 148 L N -0.628 120.593 121.223 -0.004 0.000 1.988 148 L HA -0.152 4.185 4.340 -0.004 0.000 0.207 148 L C 2.116 178.984 176.870 -0.004 0.000 1.071 148 L CA 1.389 56.228 54.840 -0.003 0.000 0.744 148 L CB -0.618 41.441 42.059 -0.001 0.000 0.893 148 L HN 0.039 nan 8.230 nan 0.000 0.433 149 V N -0.065 119.845 119.914 -0.006 0.000 2.282 149 V HA -0.339 3.779 4.120 -0.004 0.000 0.249 149 V C 2.482 178.569 176.094 -0.011 0.000 1.057 149 V CA 2.179 64.475 62.300 -0.007 0.000 1.032 149 V CB -0.973 30.845 31.823 -0.009 0.000 0.645 149 V HN 0.515 nan 8.190 nan 0.000 0.447 150 E N -0.305 119.884 120.200 -0.017 0.000 2.049 150 E HA -0.317 4.030 4.350 -0.004 0.000 0.198 150 E C 2.191 178.782 176.600 -0.015 0.000 1.007 150 E CA 1.924 58.309 56.400 -0.024 0.000 0.809 150 E CB -0.301 29.380 29.700 -0.032 0.000 0.749 150 E HN 0.575 nan 8.360 nan 0.000 0.450 151 M N 1.013 120.608 119.600 -0.008 0.000 2.106 151 M HA -0.240 4.237 4.480 -0.004 0.000 0.259 151 M C 1.986 178.289 176.300 0.006 0.000 1.068 151 M CA 1.644 56.943 55.300 -0.001 0.000 1.100 151 M CB -0.027 32.573 32.600 0.000 0.000 1.351 151 M HN 0.049 nan 8.290 nan 0.000 0.404 152 E N -0.480 119.723 120.200 0.005 0.000 2.023 152 E HA -0.220 4.128 4.350 -0.004 0.000 0.196 152 E C 1.979 178.591 176.600 0.020 0.000 1.003 152 E CA 1.912 58.319 56.400 0.012 0.000 0.809 152 E CB -0.622 29.082 29.700 0.008 0.000 0.755 152 E HN 0.432 nan 8.360 nan 0.000 0.449 153 V N 1.791 121.711 119.914 0.010 0.000 2.287 153 V HA -0.278 3.839 4.120 -0.004 0.000 0.248 153 V C 2.403 178.512 176.094 0.025 0.000 1.053 153 V CA 1.993 64.299 62.300 0.011 0.000 1.027 153 V CB -0.605 31.211 31.823 -0.013 0.000 0.646 153 V HN 0.234 nan 8.190 nan 0.000 0.447 154 R N -0.166 120.342 120.500 0.014 0.000 2.105 154 R HA -0.191 4.147 4.340 -0.004 0.000 0.239 154 R C 2.239 178.570 176.300 0.051 0.000 1.135 154 R CA 1.692 57.807 56.100 0.026 0.000 0.967 154 R CB -0.360 29.947 30.300 0.011 0.000 0.861 154 R HN 0.649 nan 8.270 nan 0.000 0.442 155 E N 0.683 120.909 120.200 0.043 0.000 2.047 155 E HA -0.175 4.172 4.350 -0.004 0.000 0.191 155 E C 1.950 178.595 176.600 0.075 0.000 0.987 155 E CA 0.726 57.154 56.400 0.046 0.000 0.799 155 E CB -0.144 29.574 29.700 0.030 0.000 0.752 155 E HN 0.058 nan 8.360 nan 0.000 0.449 156 L N 1.331 122.610 121.223 0.093 0.000 2.043 156 L HA -0.199 4.138 4.340 -0.004 0.000 0.212 156 L C 2.006 179.035 176.870 0.266 0.000 1.075 156 L CA 1.600 56.537 54.840 0.163 0.000 0.752 156 L CB -0.577 41.558 42.059 0.127 0.000 0.891 156 L HN 0.142 nan 8.230 nan 0.000 0.432 157 L N -1.498 119.848 121.223 0.204 0.000 2.027 157 L HA -0.176 4.161 4.340 -0.004 0.000 0.206 157 L C 2.439 179.503 176.870 0.323 0.000 1.074 157 L CA 1.322 56.336 54.840 0.290 0.000 0.745 157 L CB -0.638 41.531 42.059 0.184 0.000 0.898 157 L HN 0.178 nan 8.230 nan 0.000 0.433 158 S N -0.643 115.167 115.700 0.183 0.000 2.400 158 S HA -0.247 4.221 4.470 -0.004 0.000 0.232 158 S C 1.900 176.530 174.600 0.050 0.000 1.025 158 S CA 1.165 59.431 58.200 0.111 0.000 0.993 158 S CB -0.246 62.992 63.200 0.064 0.000 0.808 158 S HN 0.435 nan 8.310 nan 0.000 0.478 159 Q N -0.639 119.175 119.800 0.023 0.000 2.181 159 Q HA -0.125 4.212 4.340 -0.004 0.000 0.205 159 Q C 0.451 176.229 176.000 -0.371 0.000 0.980 159 Q CA 1.289 56.980 55.803 -0.187 0.000 0.862 159 Q CB -0.140 28.448 28.738 -0.251 0.000 0.905 159 Q HN 0.670 nan 8.270 nan 0.000 0.429 160 Y N -0.203 120.137 120.300 0.068 0.000 2.708 160 Y HA 0.098 4.645 4.550 -0.005 0.000 0.287 160 Y C -0.362 175.444 175.900 -0.157 0.000 1.145 160 Y CA -0.340 57.773 58.100 0.021 0.000 1.249 160 Y CB 0.579 39.121 38.460 0.137 0.000 1.152 160 Y HN 0.052 nan 8.280 nan 0.000 0.532 161 D N -1.214 119.158 120.400 -0.048 0.000 3.090 161 D HA -0.213 4.425 4.640 -0.004 0.000 0.215 161 D C -0.670 175.496 176.300 -0.224 0.000 1.140 161 D CA 0.772 54.680 54.000 -0.153 0.000 0.937 161 D CB -1.563 39.108 40.800 -0.214 0.000 1.108 161 D HN 0.215 nan 8.370 nan 0.000 0.420 162 F N 0.710 120.711 119.950 0.085 0.000 2.399 162 F HA 0.323 4.847 4.527 -0.005 0.000 0.334 162 F C -1.440 174.408 175.800 0.079 0.000 1.097 162 F CA -2.248 55.800 58.000 0.079 0.000 1.076 162 F CB 0.669 39.724 39.000 0.092 0.000 1.162 162 F HN -0.301 nan 8.300 nan 0.000 0.495 163 P HA 0.005 nan 4.420 nan 0.000 0.245 163 P C 0.940 178.341 177.300 0.168 0.000 1.670 163 P CA 0.389 63.605 63.100 0.195 0.000 1.146 163 P CB -0.289 31.541 31.700 0.218 0.000 1.954 164 G N 2.010 110.897 108.800 0.145 0.000 2.549 164 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.222 164 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.222 164 G C 1.095 176.026 174.900 0.053 0.000 1.100 164 G CA 0.506 45.663 45.100 0.096 0.000 0.739 164 G HN 0.291 nan 8.290 nan 0.000 0.577 165 D N 0.538 120.974 120.400 0.060 0.000 2.201 165 D HA -0.031 4.606 4.640 -0.004 0.000 0.209 165 D C 1.488 177.808 176.300 0.033 0.000 0.961 165 D CA 0.620 54.643 54.000 0.038 0.000 0.861 165 D CB -0.101 40.724 40.800 0.041 0.000 0.997 165 D HN 0.166 nan 8.370 nan 0.000 0.486 166 D N 0.582 121.024 120.400 0.070 0.000 2.349 166 D HA -0.016 4.622 4.640 -0.004 0.000 0.224 166 D C 0.251 176.569 176.300 0.029 0.000 1.029 166 D CA 0.353 54.405 54.000 0.086 0.000 0.879 166 D CB -0.032 40.867 40.800 0.165 0.000 0.906 166 D HN -0.017 nan 8.370 nan 0.000 0.528 167 T N 2.962 117.502 114.554 -0.024 0.000 2.853 167 T HA 0.177 4.524 4.350 -0.004 0.000 0.298 167 T C -2.357 172.118 174.700 -0.375 0.000 0.978 167 T CA -0.955 61.025 62.100 -0.199 0.000 1.152 167 T CB 1.266 70.073 68.868 -0.102 0.000 0.914 167 T HN -0.059 nan 8.240 nan 0.000 0.539 168 P HA 0.392 nan 4.420 nan 0.000 0.275 168 P C -0.696 176.237 177.300 -0.611 0.000 1.227 168 P CA -0.254 62.335 63.100 -0.853 0.000 0.781 168 P CB 0.521 31.242 31.700 -1.631 0.000 0.906 169 I N 2.447 122.741 120.570 -0.459 0.000 2.468 169 I HA 0.274 4.441 4.170 -0.004 0.000 0.285 169 I C -0.564 175.403 176.117 -0.250 0.000 1.039 169 I CA -1.040 60.083 61.300 -0.294 0.000 1.074 169 I CB 2.115 40.001 38.000 -0.190 0.000 1.228 169 I HN -0.039 nan 8.210 nan 0.000 0.436 170 V N 6.460 126.219 119.914 -0.258 0.000 2.532 170 V HA 0.454 4.572 4.120 -0.004 0.000 0.295 170 V C 0.158 175.994 176.094 -0.430 0.000 1.041 170 V CA -0.676 61.464 62.300 -0.268 0.000 0.926 170 V CB 1.888 33.565 31.823 -0.244 0.000 0.992 170 V HN 0.648 nan 8.190 nan 0.000 0.457 171 R N 2.497 122.822 120.500 -0.291 0.000 2.265 171 R HA 0.696 5.034 4.340 -0.004 0.000 0.328 171 R C 0.226 176.430 176.300 -0.161 0.000 0.969 171 R CA -0.104 55.863 56.100 -0.223 0.000 0.832 171 R CB 1.642 31.910 30.300 -0.052 0.000 1.139 171 R HN 0.974 nan 8.270 nan 0.000 0.457 172 G N -0.117 108.533 108.800 -0.251 0.000 2.815 172 G HA2 0.403 4.361 3.960 -0.004 0.000 0.305 172 G HA3 0.403 4.361 3.960 -0.004 0.000 0.305 172 G C -1.453 173.466 174.900 0.032 0.000 1.277 172 G CA -0.409 44.772 45.100 0.135 0.000 0.795 172 G HN 0.350 nan 8.290 nan 0.000 0.528 173 S N -1.159 114.515 115.700 -0.043 0.000 2.737 173 S HA 0.549 5.017 4.470 -0.004 0.000 0.269 173 S C 0.939 175.466 174.600 -0.122 0.000 1.150 173 S CA 0.708 58.699 58.200 -0.348 0.000 1.077 173 S CB 1.042 63.521 63.200 -1.202 0.000 1.075 173 S HN 1.676 nan 8.310 nan 0.000 0.476 174 A N 4.540 127.318 122.820 -0.070 0.000 1.972 174 A HA 0.045 4.362 4.320 -0.004 0.000 0.219 174 A C 1.859 179.367 177.584 -0.127 0.000 1.169 174 A CA 1.397 53.352 52.037 -0.137 0.000 0.635 174 A CB -0.578 18.291 19.000 -0.219 0.000 0.810 174 A HN 0.843 nan 8.150 nan 0.000 0.446 175 L N 0.072 121.202 121.223 -0.154 0.000 1.973 175 L HA -0.114 4.224 4.340 -0.004 0.000 0.208 175 L C 2.258 179.051 176.870 -0.129 0.000 1.073 175 L CA 2.137 56.896 54.840 -0.135 0.000 0.746 175 L CB -0.715 41.258 42.059 -0.143 0.000 0.891 175 L HN 0.264 nan 8.230 nan 0.000 0.433 176 K N -0.050 120.217 120.400 -0.221 0.000 2.044 176 K HA -0.182 4.135 4.320 -0.004 0.000 0.210 176 K C 2.038 178.644 176.600 0.009 0.000 1.049 176 K CA 1.606 57.800 56.287 -0.155 0.000 0.927 176 K CB -0.887 31.332 32.500 -0.468 0.000 0.713 176 K HN 0.467 nan 8.250 nan 0.000 0.443 177 A N 1.685 124.528 122.820 0.037 0.000 1.917 177 A HA -0.182 4.136 4.320 -0.004 0.000 0.219 177 A C 2.195 179.802 177.584 0.038 0.000 1.182 177 A CA 1.393 53.497 52.037 0.111 0.000 0.633 177 A CB -0.554 18.516 19.000 0.118 0.000 0.819 177 A HN 0.214 nan 8.150 nan 0.000 0.448 178 L N -0.053 121.163 121.223 -0.011 0.000 2.141 178 L HA -0.067 4.271 4.340 -0.004 0.000 0.209 178 L C 2.036 178.901 176.870 -0.009 0.000 1.094 178 L CA 1.986 56.811 54.840 -0.025 0.000 0.763 178 L CB -0.563 41.466 42.059 -0.050 0.000 0.908 178 L HN 0.508 nan 8.230 nan 0.000 0.437 179 E N -1.168 119.032 120.200 -0.001 0.000 2.347 179 E HA 0.056 4.404 4.350 -0.004 0.000 0.196 179 E C 1.488 178.105 176.600 0.028 0.000 1.008 179 E CA 0.649 57.055 56.400 0.009 0.000 0.852 179 E CB -0.031 29.674 29.700 0.008 0.000 0.783 179 E HN 0.624 nan 8.360 nan 0.000 0.505 180 G N 1.687 110.513 108.800 0.044 0.000 2.253 180 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.209 180 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.209 180 G C 0.049 174.993 174.900 0.074 0.000 0.997 180 G CA -0.064 45.065 45.100 0.048 0.000 0.640 180 G HN 0.284 nan 8.290 nan 0.000 0.496 181 D N 1.700 122.169 120.400 0.115 0.000 2.402 181 D HA 0.453 5.090 4.640 -0.004 0.000 0.268 181 D C 1.673 178.058 176.300 0.141 0.000 1.294 181 D CA 0.820 54.913 54.000 0.154 0.000 0.945 181 D CB 0.692 41.667 40.800 0.292 0.000 1.112 181 D HN 0.588 nan 8.370 nan 0.000 0.517 182 A N 4.410 127.268 122.820 0.064 0.000 2.019 182 A HA -0.197 4.121 4.320 -0.004 0.000 0.219 182 A C 1.932 179.508 177.584 -0.014 0.000 1.164 182 A CA 1.474 53.529 52.037 0.031 0.000 0.644 182 A CB -0.422 18.581 19.000 0.006 0.000 0.805 182 A HN 0.770 nan 8.150 nan 0.000 0.449 183 E N -1.376 118.774 120.200 -0.084 0.000 2.204 183 E HA -0.218 4.130 4.350 -0.004 0.000 0.195 183 E C 1.618 178.017 176.600 -0.335 0.000 0.990 183 E CA 1.156 57.403 56.400 -0.256 0.000 0.821 183 E CB -0.208 29.258 29.700 -0.390 0.000 0.750 183 E HN 0.852 nan 8.360 nan 0.000 0.477 184 W N 1.043 122.349 121.300 0.011 0.000 2.630 184 W HA 0.125 4.783 4.660 -0.003 0.000 0.271 184 W C 2.201 178.741 176.519 0.035 0.000 1.244 184 W CA 0.052 57.412 57.345 0.025 0.000 1.353 184 W CB 0.382 29.861 29.460 0.031 0.000 1.080 184 W HN 0.067 nan 8.180 nan 0.000 0.594 185 E N 0.596 120.931 120.200 0.225 0.000 2.153 185 E HA -0.213 4.135 4.350 -0.004 0.000 0.194 185 E C 2.265 178.923 176.600 0.098 0.000 0.988 185 E CA 1.163 57.644 56.400 0.136 0.000 0.811 185 E CB -0.326 29.421 29.700 0.078 0.000 0.746 185 E HN 0.254 nan 8.360 nan 0.000 0.466 186 A N 2.166 125.023 122.820 0.061 0.000 1.883 186 A HA -0.232 4.086 4.320 -0.004 0.000 0.217 186 A C 1.980 179.595 177.584 0.052 0.000 1.186 186 A CA 1.439 53.488 52.037 0.020 0.000 0.624 186 A CB -0.245 18.733 19.000 -0.038 0.000 0.822 186 A HN 0.007 nan 8.150 nan 0.000 0.444 187 K N -0.135 120.329 120.400 0.106 0.000 2.147 187 K HA -0.073 4.245 4.320 -0.004 0.000 0.205 187 K C 1.761 178.483 176.600 0.203 0.000 1.049 187 K CA 0.913 57.282 56.287 0.138 0.000 0.936 187 K CB -0.655 31.966 32.500 0.201 0.000 0.722 187 K HN 0.479 nan 8.250 nan 0.000 0.446 188 I N 1.357 122.059 120.570 0.219 0.000 2.252 188 I HA -0.192 3.975 4.170 -0.004 0.000 0.245 188 I C 2.357 178.527 176.117 0.089 0.000 1.102 188 I CA 1.037 62.444 61.300 0.179 0.000 1.385 188 I CB -1.096 36.956 38.000 0.085 0.000 1.064 188 I HN 0.055 nan 8.210 nan 0.000 0.414 189 L N 0.184 121.439 121.223 0.052 0.000 2.083 189 L HA -0.206 4.132 4.340 -0.004 0.000 0.209 189 L C 2.537 179.405 176.870 -0.003 0.000 1.083 189 L CA 1.254 56.101 54.840 0.012 0.000 0.752 189 L CB -0.512 41.547 42.059 -0.000 0.000 0.899 189 L HN 0.331 nan 8.230 nan 0.000 0.433 190 E N 0.384 120.592 120.200 0.014 0.000 2.110 190 E HA -0.263 4.085 4.350 -0.004 0.000 0.193 190 E C 2.197 178.819 176.600 0.037 0.000 0.988 190 E CA 1.041 57.423 56.400 -0.031 0.000 0.804 190 E CB 0.042 29.759 29.700 0.029 0.000 0.745 190 E HN 0.285 nan 8.360 nan 0.000 0.458 191 L N 0.813 122.143 121.223 0.178 0.000 2.046 191 L HA -0.087 4.250 4.340 -0.004 0.000 0.208 191 L C 2.230 179.201 176.870 0.168 0.000 1.077 191 L CA 2.192 57.202 54.840 0.283 0.000 0.747 191 L CB -0.727 41.522 42.059 0.318 0.000 0.896 191 L HN 0.107 nan 8.230 nan 0.000 0.432 192 A N -0.426 122.430 122.820 0.059 0.000 1.940 192 A HA -0.087 4.231 4.320 -0.004 0.000 0.219 192 A C 2.348 179.943 177.584 0.019 0.000 1.176 192 A CA 1.558 53.599 52.037 0.008 0.000 0.631 192 A CB -1.621 17.372 19.000 -0.011 0.000 0.814 192 A HN 0.549 nan 8.150 nan 0.000 0.446 193 G N -1.166 107.601 108.800 -0.055 0.000 2.440 193 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.218 193 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.218 193 G C 1.305 176.128 174.900 -0.129 0.000 1.154 193 G CA 1.162 46.172 45.100 -0.149 0.000 0.767 193 G HN 0.425 nan 8.290 nan 0.000 0.552 194 F N 0.649 120.626 119.950 0.044 0.000 2.186 194 F HA 0.157 4.682 4.527 -0.003 0.000 0.299 194 F C 2.614 178.475 175.800 0.101 0.000 1.090 194 F CA 0.392 58.426 58.000 0.058 0.000 1.307 194 F CB -0.442 38.555 39.000 -0.005 0.000 1.019 194 F HN 0.020 nan 8.300 nan 0.000 0.489 195 L N -0.409 120.957 121.223 0.238 0.000 2.042 195 L HA -0.242 4.095 4.340 -0.004 0.000 0.210 195 L C 2.106 179.132 176.870 0.259 0.000 1.076 195 L CA 1.343 56.286 54.840 0.172 0.000 0.749 195 L CB -0.650 41.354 42.059 -0.091 0.000 0.893 195 L HN 0.048 nan 8.230 nan 0.000 0.432 196 D N -0.593 119.947 120.400 0.233 0.000 2.117 196 D HA -0.128 4.510 4.640 -0.004 0.000 0.198 196 D C 2.387 178.770 176.300 0.139 0.000 0.982 196 D CA 1.763 55.893 54.000 0.217 0.000 0.828 196 D CB 0.024 40.916 40.800 0.154 0.000 0.967 196 D HN 0.373 nan 8.370 nan 0.000 0.464 197 S N -0.943 114.838 115.700 0.136 0.000 2.427 197 S HA -0.080 4.388 4.470 -0.004 0.000 0.224 197 S C 2.133 176.824 174.600 0.151 0.000 1.047 197 S CA 0.006 58.278 58.200 0.120 0.000 0.953 197 S CB -0.626 62.636 63.200 0.103 0.000 0.824 197 S HN 0.207 nan 8.310 nan 0.000 0.502 198 Y N 2.374 122.726 120.300 0.087 0.000 2.184 198 Y HA 0.346 4.893 4.550 -0.004 0.000 0.290 198 Y C 0.675 176.450 175.900 -0.210 0.000 1.129 198 Y CA 0.265 58.367 58.100 0.004 0.000 1.144 198 Y CB -0.195 38.316 38.460 0.085 0.000 0.995 198 Y HN 0.175 nan 8.280 nan 0.000 0.513 199 I N 4.508 125.024 120.570 -0.091 0.000 2.379 199 I HA 0.133 4.300 4.170 -0.004 0.000 0.290 199 I C -2.075 173.898 176.117 -0.240 0.000 1.063 199 I CA -1.904 59.213 61.300 -0.304 0.000 1.351 199 I CB 0.535 38.546 38.000 0.019 0.000 1.410 199 I HN 0.077 nan 8.210 nan 0.000 0.505 200 P HA 0.088 nan 4.420 nan 0.000 0.274 200 P C -0.537 176.732 177.300 -0.051 0.000 1.231 200 P CA -0.441 62.563 63.100 -0.160 0.000 0.790 200 P CB 0.608 32.218 31.700 -0.150 0.000 0.951 201 E N 2.710 122.897 120.200 -0.022 0.000 2.585 201 E HA 0.024 4.372 4.350 -0.004 0.000 0.252 201 E C -1.430 175.179 176.600 0.015 0.000 0.981 201 E CA -0.831 55.566 56.400 -0.006 0.000 0.943 201 E CB -0.211 29.485 29.700 -0.007 0.000 0.923 201 E HN 0.395 nan 8.360 nan 0.000 0.486 202 P HA 0.002 nan 4.420 nan 0.000 0.271 202 P C -0.487 176.831 177.300 0.031 0.000 1.218 202 P CA -0.072 63.054 63.100 0.042 0.000 0.780 202 P CB 0.736 32.464 31.700 0.045 0.000 0.901 203 E N 2.095 122.317 120.200 0.037 0.000 2.344 203 E HA 0.056 4.404 4.350 -0.004 0.000 0.270 203 E C 0.009 176.625 176.600 0.027 0.000 1.021 203 E CA -0.407 56.011 56.400 0.031 0.000 0.887 203 E CB 0.523 30.244 29.700 0.034 0.000 0.997 203 E HN 0.265 nan 8.360 nan 0.000 0.429 204 R N 2.289 122.803 120.500 0.024 0.000 2.641 204 R HA 0.128 4.466 4.340 -0.004 0.000 0.269 204 R C 0.990 177.307 176.300 0.028 0.000 1.074 204 R CA 0.502 56.616 56.100 0.023 0.000 1.133 204 R CB 0.752 31.064 30.300 0.020 0.000 1.029 204 R HN 0.749 nan 8.270 nan 0.000 0.488 205 A N 4.352 127.189 122.820 0.029 0.000 1.883 205 A HA -0.190 4.127 4.320 -0.004 0.000 0.217 205 A C 1.893 179.504 177.584 0.044 0.000 1.186 205 A CA 1.786 53.844 52.037 0.034 0.000 0.624 205 A CB -0.813 18.207 19.000 0.034 0.000 0.822 205 A HN 0.817 nan 8.150 nan 0.000 0.444 206 I N -2.162 118.434 120.570 0.043 0.000 2.567 206 I HA -0.149 4.018 4.170 -0.004 0.000 0.257 206 I C 0.671 176.817 176.117 0.048 0.000 1.184 206 I CA 1.572 62.902 61.300 0.051 0.000 1.451 206 I CB -0.765 37.259 38.000 0.040 0.000 1.089 206 I HN 0.134 nan 8.210 nan 0.000 0.441 207 D N 1.415 121.839 120.400 0.040 0.000 2.348 207 D HA 0.061 4.698 4.640 -0.004 0.000 0.211 207 D C 0.800 177.125 176.300 0.042 0.000 0.998 207 D CA 0.513 54.535 54.000 0.037 0.000 0.873 207 D CB 0.242 41.059 40.800 0.029 0.000 0.925 207 D HN 0.372 nan 8.370 nan 0.000 0.524 208 K N 1.449 121.877 120.400 0.047 0.000 2.107 208 K HA 0.312 4.630 4.320 -0.004 0.000 0.251 208 K C -2.405 174.235 176.600 0.066 0.000 1.012 208 K CA -1.761 54.554 56.287 0.046 0.000 0.920 208 K CB 0.142 32.664 32.500 0.037 0.000 1.033 208 K HN -0.140 nan 8.250 nan 0.000 0.478 209 P HA -0.015 nan 4.420 nan 0.000 0.269 209 P C -0.309 177.066 177.300 0.125 0.000 1.209 209 P CA -0.198 62.957 63.100 0.090 0.000 0.776 209 P CB 0.196 31.933 31.700 0.061 0.000 0.876 210 F N 4.439 124.394 119.950 0.009 0.000 2.623 210 F HA 0.177 4.702 4.527 -0.003 0.000 0.383 210 F C -0.373 175.432 175.800 0.008 0.000 1.077 210 F CA 0.440 58.446 58.000 0.009 0.000 1.268 210 F CB -0.059 38.946 39.000 0.008 0.000 1.053 210 F HN 0.075 nan 8.300 nan 0.000 0.571 211 L N 9.098 129.897 121.223 -0.708 0.000 2.505 211 L HA 0.540 4.878 4.340 -0.004 0.000 0.266 211 L C -2.266 174.152 176.870 -0.753 0.000 0.954 211 L CA -0.862 53.599 54.840 -0.633 0.000 0.852 211 L CB 1.647 43.553 42.059 -0.256 0.000 1.282 211 L HN 0.769 nan 8.230 nan 0.000 0.403 212 L N 7.457 128.258 121.223 -0.704 0.000 2.446 212 L HA 0.675 5.012 4.340 -0.004 0.000 0.268 212 L C -2.640 174.116 176.870 -0.190 0.000 0.975 212 L CA -1.064 53.541 54.840 -0.391 0.000 0.848 212 L CB 2.389 44.271 42.059 -0.296 0.000 1.225 212 L HN 0.386 nan 8.230 nan 0.000 0.410 213 P HA 0.296 nan 4.420 nan 0.000 0.282 213 P C -0.627 176.647 177.300 -0.043 0.000 1.274 213 P CA -0.094 62.963 63.100 -0.072 0.000 0.770 213 P CB 0.655 32.326 31.700 -0.048 0.000 0.867 214 I N 3.294 123.838 120.570 -0.044 0.000 2.587 214 I HA -0.038 4.130 4.170 -0.004 0.000 0.284 214 I C 1.531 177.629 176.117 -0.031 0.000 1.134 214 I CA 1.046 62.327 61.300 -0.032 0.000 1.410 214 I CB 0.219 38.193 38.000 -0.043 0.000 1.392 214 I HN 0.444 nan 8.210 nan 0.000 0.545 215 E N 2.188 122.376 120.200 -0.021 0.000 2.340 215 E HA 0.087 4.435 4.350 -0.004 0.000 0.198 215 E C -0.204 176.360 176.600 -0.059 0.000 0.961 215 E CA 0.349 56.739 56.400 -0.018 0.000 0.905 215 E CB 0.520 30.229 29.700 0.015 0.000 0.884 215 E HN 0.606 nan 8.360 nan 0.000 0.491 216 D N -1.395 118.939 120.400 -0.109 0.000 2.671 216 D HA 0.281 4.919 4.640 -0.004 0.000 0.273 216 D C -1.715 174.369 176.300 -0.361 0.000 1.264 216 D CA -0.532 53.305 54.000 -0.273 0.000 0.788 216 D CB 2.193 42.780 40.800 -0.355 0.000 1.324 216 D HN -0.209 nan 8.370 nan 0.000 0.424 217 V N 1.213 120.767 119.914 -0.599 0.000 2.789 217 V HA 0.754 4.872 4.120 -0.004 0.000 0.311 217 V C -0.889 174.794 176.094 -0.686 0.000 1.073 217 V CA -0.675 61.355 62.300 -0.449 0.000 0.921 217 V CB 1.748 33.441 31.823 -0.216 0.000 1.009 217 V HN 0.464 nan 8.190 nan 0.000 0.426 218 F N 0.427 120.375 119.950 -0.002 0.000 2.643 218 F HA 0.713 5.238 4.527 -0.004 0.000 0.314 218 F C 0.052 175.850 175.800 -0.005 0.000 1.096 218 F CA -0.801 57.195 58.000 -0.006 0.000 0.953 218 F CB 2.450 41.443 39.000 -0.011 0.000 1.345 218 F HN 0.428 nan 8.300 nan 0.000 0.468 219 S N 1.533 117.370 115.700 0.228 0.000 2.718 219 S HA 0.656 5.124 4.470 -0.004 0.000 0.294 219 S C -0.894 173.753 174.600 0.079 0.000 1.157 219 S CA -0.580 57.687 58.200 0.113 0.000 1.121 219 S CB 0.154 63.400 63.200 0.076 0.000 1.015 219 S HN 0.485 nan 8.310 nan 0.000 0.479 220 I N 3.241 123.844 120.570 0.054 0.000 2.474 220 I HA 0.162 4.330 4.170 -0.004 0.000 0.287 220 I C 0.913 177.037 176.117 0.011 0.000 1.048 220 I CA -0.486 60.821 61.300 0.012 0.000 1.383 220 I CB 1.225 39.224 38.000 -0.001 0.000 1.412 220 I HN 0.831 nan 8.210 nan 0.000 0.531 221 S N 4.544 120.244 115.700 0.000 0.000 2.885 221 S HA 0.023 4.491 4.470 -0.004 0.000 0.334 221 S C 1.329 175.930 174.600 0.002 0.000 1.224 221 S CA -0.070 58.131 58.200 0.001 0.000 1.080 221 S CB 0.206 63.403 63.200 -0.005 0.000 0.801 221 S HN 1.188 nan 8.310 nan 0.000 0.510 222 G N 4.199 113.002 108.800 0.005 0.000 2.228 222 G HA2 -0.416 3.541 3.960 -0.004 0.000 0.270 222 G HA3 -0.416 3.541 3.960 -0.004 0.000 0.270 222 G C 0.909 175.813 174.900 0.006 0.000 0.976 222 G CA 0.793 45.896 45.100 0.005 0.000 0.636 222 G HN 1.038 nan 8.290 nan 0.000 0.542 223 R N -0.384 120.121 120.500 0.008 0.000 2.279 223 R HA 0.549 4.887 4.340 -0.004 0.000 0.195 223 R C 1.236 177.545 176.300 0.014 0.000 0.905 223 R CA 1.083 57.188 56.100 0.009 0.000 1.044 223 R CB 0.337 30.642 30.300 0.008 0.000 1.056 223 R HN 1.724 nan 8.270 nan 0.000 0.535 224 G N 0.268 109.079 108.800 0.019 0.000 2.315 224 G HA2 -0.085 3.873 3.960 -0.004 0.000 0.296 224 G HA3 -0.085 3.873 3.960 -0.004 0.000 0.296 224 G C -1.266 173.656 174.900 0.037 0.000 1.289 224 G CA -0.546 44.568 45.100 0.024 0.000 0.996 224 G HN 0.054 nan 8.290 nan 0.000 0.487 225 T N 0.451 115.027 114.554 0.037 0.000 2.817 225 T HA 0.557 4.904 4.350 -0.004 0.000 0.293 225 T C 0.130 174.865 174.700 0.059 0.000 0.964 225 T CA -0.255 61.874 62.100 0.048 0.000 1.085 225 T CB 1.562 70.448 68.868 0.030 0.000 0.921 225 T HN 1.087 nan 8.240 nan 0.000 0.502 226 V N 4.084 124.054 119.914 0.093 0.000 2.409 226 V HA 0.515 4.632 4.120 -0.004 0.000 0.291 226 V C 0.199 176.357 176.094 0.108 0.000 1.020 226 V CA -1.054 61.312 62.300 0.111 0.000 0.848 226 V CB 1.268 33.184 31.823 0.155 0.000 0.990 226 V HN 0.831 nan 8.190 nan 0.000 0.430 227 V N 2.042 122.001 119.914 0.075 0.000 2.472 227 V HA 0.920 5.037 4.120 -0.004 0.000 0.290 227 V C 0.231 176.370 176.094 0.075 0.000 1.037 227 V CA -0.137 62.188 62.300 0.043 0.000 0.908 227 V CB 1.358 33.197 31.823 0.028 0.000 0.985 227 V HN 0.960 nan 8.190 nan 0.000 0.454 228 T N 1.128 115.718 114.554 0.060 0.000 2.950 228 T HA 1.000 5.348 4.350 -0.004 0.000 0.288 228 T C 0.193 174.929 174.700 0.060 0.000 1.035 228 T CA -0.196 61.958 62.100 0.091 0.000 1.028 228 T CB 1.539 70.494 68.868 0.145 0.000 1.109 228 T HN 2.258 nan 8.240 nan 0.000 0.514 229 G N 0.200 109.044 108.800 0.073 0.000 2.352 229 G HA2 0.373 4.330 3.960 -0.004 0.000 0.302 229 G HA3 0.373 4.330 3.960 -0.004 0.000 0.302 229 G C -1.640 173.299 174.900 0.066 0.000 1.370 229 G CA -1.189 43.944 45.100 0.055 0.000 0.918 229 G HN 0.849 nan 8.290 nan 0.000 0.610 230 R N 0.158 120.689 120.500 0.051 0.000 2.265 230 R HA 0.593 4.931 4.340 -0.004 0.000 0.319 230 R C -0.019 176.309 176.300 0.047 0.000 1.006 230 R CA -0.552 55.582 56.100 0.057 0.000 0.880 230 R CB 1.237 31.566 30.300 0.047 0.000 1.077 230 R HN 0.418 nan 8.270 nan 0.000 0.454 231 V N 5.039 125.004 119.914 0.085 0.000 2.493 231 V HA -0.062 4.056 4.120 -0.004 0.000 0.292 231 V C 1.435 177.551 176.094 0.037 0.000 1.016 231 V CA 0.560 62.915 62.300 0.093 0.000 1.097 231 V CB 0.993 32.956 31.823 0.232 0.000 0.947 231 V HN 0.972 nan 8.190 nan 0.000 0.479 232 E N 4.741 124.921 120.200 -0.033 0.000 2.112 232 E HA -0.008 4.340 4.350 -0.004 0.000 0.190 232 E C 0.816 177.416 176.600 0.000 0.000 0.979 232 E CA 0.563 56.950 56.400 -0.021 0.000 0.814 232 E CB 0.380 30.049 29.700 -0.051 0.000 0.762 232 E HN 0.806 nan 8.360 nan 0.000 0.460 233 R N -2.111 118.388 120.500 -0.003 0.000 2.690 233 R HA 0.521 4.858 4.340 -0.004 0.000 0.269 233 R C -0.082 176.289 176.300 0.118 0.000 1.037 233 R CA -0.470 55.656 56.100 0.043 0.000 0.877 233 R CB 0.896 31.206 30.300 0.017 0.000 1.255 233 R HN 0.119 nan 8.270 nan 0.000 0.467 234 G N 0.953 109.834 108.800 0.135 0.000 2.632 234 G HA2 -0.097 3.861 3.960 -0.004 0.000 0.224 234 G HA3 -0.097 3.861 3.960 -0.004 0.000 0.224 234 G C -0.911 174.115 174.900 0.209 0.000 1.341 234 G CA -0.171 45.039 45.100 0.184 0.000 0.880 234 G HN 0.697 nan 8.290 nan 0.000 0.566 235 I N -0.478 120.192 120.570 0.166 0.000 2.722 235 I HA 0.609 4.777 4.170 -0.004 0.000 0.295 235 I C -0.788 175.172 176.117 -0.262 0.000 1.161 235 I CA -0.809 60.496 61.300 0.010 0.000 1.032 235 I CB 2.086 40.079 38.000 -0.012 0.000 1.244 235 I HN 0.678 nan 8.210 nan 0.000 0.421 236 I N 5.802 126.082 120.570 -0.483 0.000 2.436 236 I HA 0.442 4.610 4.170 -0.004 0.000 0.289 236 I C -1.000 174.916 176.117 -0.334 0.000 1.010 236 I CA -0.317 60.544 61.300 -0.732 0.000 1.098 236 I CB 1.013 38.170 38.000 -1.405 0.000 1.266 236 I HN 0.417 nan 8.210 nan 0.000 0.434 237 K N 6.165 126.422 120.400 -0.238 0.000 2.207 237 K HA 0.579 4.897 4.320 -0.004 0.000 0.255 237 K C -0.910 175.623 176.600 -0.110 0.000 0.941 237 K CA -1.042 55.164 56.287 -0.134 0.000 0.825 237 K CB 2.098 34.542 32.500 -0.093 0.000 1.119 237 K HN 0.368 nan 8.250 nan 0.000 0.430 238 V N 2.136 122.005 119.914 -0.075 0.000 2.644 238 V HA 0.019 4.137 4.120 -0.004 0.000 0.305 238 V C 1.447 177.514 176.094 -0.045 0.000 1.053 238 V CA 1.730 63.998 62.300 -0.053 0.000 1.186 238 V CB 0.099 31.902 31.823 -0.033 0.000 0.895 238 V HN 1.203 nan 8.190 nan 0.000 0.490 239 G N 3.260 112.037 108.800 -0.038 0.000 2.279 239 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.223 239 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.223 239 G C 0.116 174.997 174.900 -0.032 0.000 1.015 239 G CA 0.091 45.173 45.100 -0.029 0.000 0.621 239 G HN 0.665 nan 8.290 nan 0.000 0.506 240 E N 1.166 121.336 120.200 -0.050 0.000 2.404 240 E HA 0.402 4.749 4.350 -0.004 0.000 0.261 240 E C 0.144 176.726 176.600 -0.030 0.000 1.074 240 E CA -0.049 56.322 56.400 -0.047 0.000 0.917 240 E CB 0.895 30.547 29.700 -0.080 0.000 0.965 240 E HN 0.476 nan 8.360 nan 0.000 0.433 241 E N 1.385 121.579 120.200 -0.011 0.000 2.266 241 E HA 0.291 4.638 4.350 -0.004 0.000 0.277 241 E C -0.959 175.659 176.600 0.030 0.000 1.018 241 E CA -0.652 55.753 56.400 0.007 0.000 0.840 241 E CB 1.112 30.817 29.700 0.009 0.000 1.082 241 E HN 0.298 nan 8.360 nan 0.000 0.395 242 V N 0.153 120.095 119.914 0.047 0.000 3.102 242 V HA 0.613 4.730 4.120 -0.004 0.000 0.312 242 V C -0.794 175.339 176.094 0.065 0.000 1.135 242 V CA -0.875 61.479 62.300 0.090 0.000 1.022 242 V CB 1.942 33.850 31.823 0.143 0.000 1.056 242 V HN 0.707 nan 8.190 nan 0.000 0.436 243 E N 1.211 121.451 120.200 0.066 0.000 2.227 243 E HA 0.649 4.996 4.350 -0.004 0.000 0.268 243 E C -1.678 174.935 176.600 0.022 0.000 0.907 243 E CA -0.859 55.560 56.400 0.032 0.000 0.786 243 E CB 2.589 32.300 29.700 0.018 0.000 1.191 243 E HN 0.647 nan 8.360 nan 0.000 0.411 244 I N 2.246 122.818 120.570 0.004 0.000 2.359 244 I HA 0.179 4.347 4.170 -0.004 0.000 0.284 244 I C -0.367 175.734 176.117 -0.026 0.000 1.018 244 I CA -0.563 60.730 61.300 -0.010 0.000 1.173 244 I CB 1.337 39.330 38.000 -0.011 0.000 1.326 244 I HN 0.165 nan 8.210 nan 0.000 0.462 245 V N 5.972 125.863 119.914 -0.038 0.000 2.715 245 V HA 1.042 5.160 4.120 -0.004 0.000 0.310 245 V C 0.057 176.114 176.094 -0.061 0.000 1.054 245 V CA 0.193 62.464 62.300 -0.048 0.000 0.928 245 V CB 1.295 33.090 31.823 -0.047 0.000 1.007 245 V HN 1.100 nan 8.190 nan 0.000 0.437 246 G N 4.402 113.163 108.800 -0.065 0.000 2.576 246 G HA2 0.267 4.224 3.960 -0.004 0.000 0.686 246 G HA3 0.267 4.224 3.960 -0.004 0.000 0.686 246 G C -0.318 174.541 174.900 -0.069 0.000 1.242 246 G CA -0.357 44.699 45.100 -0.073 0.000 0.819 246 G HN 1.735 nan 8.290 nan 0.000 0.655 247 I N -1.545 118.987 120.570 -0.063 0.000 4.817 247 I HA -0.328 3.840 4.170 -0.004 0.000 0.041 247 I C 1.879 177.953 176.117 -0.071 0.000 0.632 247 I CA 2.547 63.795 61.300 -0.086 0.000 0.510 247 I CB -2.088 35.825 38.000 -0.146 0.000 0.512 247 I HN 0.928 nan 8.210 nan 0.000 0.153 248 K N 1.206 121.561 120.400 -0.075 0.000 2.863 248 K HA 0.258 4.576 4.320 -0.004 0.000 0.304 248 K C 0.566 177.142 176.600 -0.041 0.000 1.015 248 K CA -0.439 55.816 56.287 -0.054 0.000 1.093 248 K CB 0.202 32.670 32.500 -0.053 0.000 1.345 248 K HN 0.396 nan 8.250 nan 0.000 0.500 249 E N 0.954 121.133 120.200 -0.036 0.000 2.231 249 E HA 0.084 4.432 4.350 -0.004 0.000 0.277 249 E C -1.013 175.566 176.600 -0.034 0.000 0.999 249 E CA -0.445 55.934 56.400 -0.034 0.000 0.827 249 E CB 1.179 30.862 29.700 -0.028 0.000 1.101 249 E HN 0.327 nan 8.360 nan 0.000 0.393 250 T N 4.050 118.582 114.554 -0.037 0.000 2.822 250 T HA -0.028 4.319 4.350 -0.004 0.000 0.288 250 T C -0.172 174.514 174.700 -0.023 0.000 0.991 250 T CA 0.503 62.584 62.100 -0.032 0.000 1.176 250 T CB 0.230 69.078 68.868 -0.034 0.000 0.951 250 T HN 0.393 nan 8.240 nan 0.000 0.526 251 Q N 2.182 121.971 119.800 -0.018 0.000 2.301 251 Q HA 0.517 4.855 4.340 -0.004 0.000 0.267 251 Q C -0.236 175.761 176.000 -0.004 0.000 1.035 251 Q CA -0.851 54.945 55.803 -0.012 0.000 0.856 251 Q CB 2.107 30.838 28.738 -0.012 0.000 1.337 251 Q HN 0.493 nan 8.270 nan 0.000 0.450 252 K N 0.467 120.867 120.400 -0.000 0.000 2.221 252 K HA 0.752 5.070 4.320 -0.004 0.000 0.243 252 K C -0.782 175.824 176.600 0.009 0.000 0.968 252 K CA -0.490 55.801 56.287 0.007 0.000 0.846 252 K CB 2.079 34.582 32.500 0.005 0.000 1.141 252 K HN 0.488 nan 8.250 nan 0.000 0.434 253 S N -0.326 115.383 115.700 0.015 0.000 2.703 253 S HA 0.466 4.934 4.470 -0.004 0.000 0.273 253 S C -1.658 172.951 174.600 0.016 0.000 1.178 253 S CA -0.620 57.589 58.200 0.014 0.000 0.838 253 S CB 1.820 65.031 63.200 0.017 0.000 1.178 253 S HN 0.458 nan 8.310 nan 0.000 0.494 254 T N 1.290 115.851 114.554 0.012 0.000 2.861 254 T HA 0.429 4.777 4.350 -0.004 0.000 0.287 254 T C -0.587 174.115 174.700 0.004 0.000 1.003 254 T CA -0.307 61.796 62.100 0.006 0.000 0.977 254 T CB 1.022 69.891 68.868 0.001 0.000 0.996 254 T HN 0.782 nan 8.240 nan 0.000 0.448 255 C N 4.398 123.694 119.300 -0.007 0.000 2.555 255 C HA 0.408 4.866 4.460 -0.004 0.000 0.385 255 C C 1.897 176.879 174.990 -0.014 0.000 1.296 255 C CA 0.041 59.051 59.018 -0.014 0.000 1.757 255 C CB -1.471 26.239 27.740 -0.049 0.000 2.445 255 C HN 1.042 nan 8.230 nan 0.000 0.571 256 T N 2.238 116.789 114.554 -0.004 0.000 3.145 256 T HA 0.517 4.865 4.350 -0.004 0.000 0.255 256 T C 0.516 175.214 174.700 -0.004 0.000 1.039 256 T CA 0.373 62.471 62.100 -0.004 0.000 0.928 256 T CB -0.066 68.803 68.868 0.002 0.000 1.029 256 T HN 1.546 nan 8.240 nan 0.000 0.554 257 G N -0.056 108.741 108.800 -0.006 0.000 2.361 257 G HA2 0.452 4.410 3.960 -0.004 0.000 0.299 257 G HA3 0.452 4.410 3.960 -0.004 0.000 0.299 257 G C -2.130 172.770 174.900 -0.000 0.000 1.544 257 G CA -0.613 44.485 45.100 -0.003 0.000 0.860 257 G HN 0.351 nan 8.290 nan 0.000 0.610 258 V N 0.926 120.841 119.914 0.001 0.000 2.569 258 V HA 0.703 4.821 4.120 -0.004 0.000 0.301 258 V C -0.254 175.854 176.094 0.022 0.000 1.044 258 V CA -0.636 61.670 62.300 0.010 0.000 0.874 258 V CB 1.670 33.488 31.823 -0.007 0.000 1.002 258 V HN 0.933 nan 8.190 nan 0.000 0.424 259 E N 4.985 125.206 120.200 0.036 0.000 2.312 259 E HA 0.702 5.049 4.350 -0.004 0.000 0.267 259 E C -1.550 175.086 176.600 0.061 0.000 0.894 259 E CA -0.899 55.526 56.400 0.042 0.000 0.773 259 E CB 2.524 32.243 29.700 0.031 0.000 1.241 259 E HN 0.668 nan 8.360 nan 0.000 0.432 260 M N 5.146 124.795 119.600 0.082 0.000 2.150 260 M HA 0.245 4.723 4.480 -0.004 0.000 0.255 260 M C -1.512 174.923 176.300 0.224 0.000 0.963 260 M CA -0.445 54.930 55.300 0.126 0.000 1.033 260 M CB 0.403 33.070 32.600 0.112 0.000 2.007 260 M HN 0.798 nan 8.290 nan 0.000 0.462 261 F N 5.208 125.161 119.950 0.005 0.000 2.983 261 F HA -0.352 4.172 4.527 -0.004 0.000 0.288 261 F C 0.654 176.450 175.800 -0.007 0.000 0.980 261 F CA 2.048 60.046 58.000 -0.003 0.000 0.965 261 F CB -0.797 38.203 39.000 0.000 0.000 0.967 261 F HN 0.962 nan 8.300 nan 0.000 0.800 262 R N -2.359 118.211 120.500 0.116 0.000 2.991 262 R HA -0.294 4.044 4.340 -0.004 0.000 0.236 262 R C 0.352 176.701 176.300 0.080 0.000 0.788 262 R CA 1.931 58.078 56.100 0.079 0.000 1.764 262 R CB -1.227 29.129 30.300 0.094 0.000 1.289 262 R HN 0.505 nan 8.270 nan 0.000 0.583 263 K N 2.757 123.222 120.400 0.108 0.000 2.453 263 K HA 0.189 4.507 4.320 -0.004 0.000 0.280 263 K C 0.209 176.840 176.600 0.051 0.000 1.045 263 K CA 0.083 56.410 56.287 0.067 0.000 1.059 263 K CB 0.516 33.051 32.500 0.059 0.000 0.901 263 K HN 0.138 nan 8.250 nan 0.000 0.475 264 L N 4.988 126.231 121.223 0.033 0.000 2.380 264 L HA 0.240 4.578 4.340 -0.004 0.000 0.273 264 L C -0.478 176.403 176.870 0.019 0.000 1.138 264 L CA -0.313 54.541 54.840 0.024 0.000 0.832 264 L CB 0.409 42.477 42.059 0.016 0.000 1.124 264 L HN 0.489 nan 8.230 nan 0.000 0.454 265 L N 2.836 124.069 121.223 0.016 0.000 2.313 265 L HA 0.409 4.746 4.340 -0.004 0.000 0.268 265 L C 0.395 177.263 176.870 -0.003 0.000 1.010 265 L CA -0.921 53.924 54.840 0.009 0.000 0.814 265 L CB 1.552 43.619 42.059 0.013 0.000 1.304 265 L HN 0.604 nan 8.230 nan 0.000 0.441 266 D N -0.273 120.122 120.400 -0.009 0.000 2.240 266 D HA -0.035 4.603 4.640 -0.004 0.000 0.206 266 D C 0.162 176.443 176.300 -0.033 0.000 0.963 266 D CA 0.554 54.543 54.000 -0.018 0.000 0.863 266 D CB 0.539 41.330 40.800 -0.016 0.000 0.973 266 D HN 0.746 nan 8.370 nan 0.000 0.501 267 E N -0.545 119.636 120.200 -0.032 0.000 2.412 267 E HA 0.587 4.935 4.350 -0.004 0.000 0.279 267 E C -0.925 175.653 176.600 -0.037 0.000 0.984 267 E CA -1.332 55.036 56.400 -0.054 0.000 0.788 267 E CB 1.666 31.333 29.700 -0.055 0.000 1.277 267 E HN -0.028 nan 8.360 nan 0.000 0.455 268 G N 1.215 109.979 108.800 -0.060 0.000 2.416 268 G HA2 0.573 4.530 3.960 -0.004 0.000 0.324 268 G HA3 0.573 4.530 3.960 -0.004 0.000 0.324 268 G C -0.806 174.105 174.900 0.019 0.000 1.194 268 G CA -0.735 44.363 45.100 -0.004 0.000 0.922 268 G HN 0.310 nan 8.290 nan 0.000 0.467 269 R N 1.106 121.638 120.500 0.053 0.000 2.732 269 R HA 0.634 4.972 4.340 -0.004 0.000 0.278 269 R C 0.348 176.707 176.300 0.098 0.000 0.976 269 R CA -0.704 55.437 56.100 0.067 0.000 0.963 269 R CB 2.014 32.339 30.300 0.041 0.000 1.150 269 R HN 0.675 nan 8.270 nan 0.000 0.478 270 A N 1.031 123.915 122.820 0.106 0.000 2.591 270 A HA 0.289 4.607 4.320 -0.004 0.000 0.244 270 A C 1.299 178.923 177.584 0.067 0.000 1.031 270 A CA 1.347 53.441 52.037 0.095 0.000 0.767 270 A CB -0.725 18.321 19.000 0.077 0.000 0.942 270 A HN 0.982 nan 8.150 nan 0.000 0.514 271 G N 1.751 110.589 108.800 0.063 0.000 2.254 271 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.225 271 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.225 271 G C 0.062 174.994 174.900 0.054 0.000 1.003 271 G CA 0.343 45.473 45.100 0.050 0.000 0.622 271 G HN 0.887 nan 8.290 nan 0.000 0.507 272 E N 0.680 120.920 120.200 0.066 0.000 2.301 272 E HA 0.337 4.684 4.350 -0.004 0.000 0.275 272 E C -0.074 176.573 176.600 0.079 0.000 1.030 272 E CA -0.477 55.964 56.400 0.068 0.000 0.852 272 E CB 0.996 30.736 29.700 0.066 0.000 1.060 272 E HN 0.367 nan 8.360 nan 0.000 0.401 273 N N 2.925 121.672 118.700 0.078 0.000 2.469 273 N HA 0.168 4.905 4.740 -0.004 0.000 0.239 273 N C -0.638 174.929 175.510 0.095 0.000 1.053 273 N CA -0.446 52.655 53.050 0.085 0.000 0.937 273 N CB 0.485 39.023 38.487 0.084 0.000 1.163 273 N HN 0.279 nan 8.380 nan 0.000 0.509 274 V N 0.689 120.663 119.914 0.099 0.000 3.182 274 V HA 0.910 5.028 4.120 -0.004 0.000 0.311 274 V C 0.281 176.434 176.094 0.100 0.000 1.221 274 V CA -0.797 61.561 62.300 0.097 0.000 1.060 274 V CB 1.416 33.294 31.823 0.093 0.000 1.164 274 V HN 0.437 nan 8.190 nan 0.000 0.466 275 G N -0.161 108.693 108.800 0.090 0.000 2.609 275 G HA2 0.617 4.575 3.960 -0.004 0.000 0.308 275 G HA3 0.617 4.575 3.960 -0.004 0.000 0.308 275 G C -1.420 173.529 174.900 0.082 0.000 1.369 275 G CA -0.548 44.609 45.100 0.095 0.000 0.958 275 G HN 0.894 nan 8.290 nan 0.000 0.499 276 V N 3.292 123.260 119.914 0.090 0.000 2.435 276 V HA 0.411 4.529 4.120 -0.004 0.000 0.290 276 V C 0.052 176.184 176.094 0.062 0.000 1.030 276 V CA -0.686 61.658 62.300 0.074 0.000 0.881 276 V CB 1.587 33.475 31.823 0.107 0.000 0.983 276 V HN 0.664 nan 8.190 nan 0.000 0.445 277 L N 5.919 127.168 121.223 0.042 0.000 2.276 277 L HA 0.529 4.866 4.340 -0.004 0.000 0.286 277 L C -0.660 176.227 176.870 0.029 0.000 1.061 277 L CA -0.005 54.857 54.840 0.036 0.000 0.807 277 L CB 1.026 43.100 42.059 0.026 0.000 1.177 277 L HN 0.506 nan 8.230 nan 0.000 0.429 278 L N 4.725 125.966 121.223 0.030 0.000 2.334 278 L HA 0.536 4.874 4.340 -0.004 0.000 0.276 278 L C 0.065 176.946 176.870 0.018 0.000 1.014 278 L CA -0.642 54.212 54.840 0.024 0.000 0.815 278 L CB 1.606 43.682 42.059 0.027 0.000 1.268 278 L HN 0.523 nan 8.230 nan 0.000 0.428 279 R N 2.026 122.534 120.500 0.013 0.000 2.316 279 R HA 0.241 4.579 4.340 -0.004 0.000 0.314 279 R C 0.367 176.672 176.300 0.008 0.000 1.069 279 R CA 0.362 56.467 56.100 0.009 0.000 0.959 279 R CB 0.636 30.939 30.300 0.006 0.000 0.987 279 R HN 0.881 nan 8.270 nan 0.000 0.446 280 G N 6.142 114.947 108.800 0.008 0.000 2.195 280 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.256 280 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.256 280 G C -0.240 174.663 174.900 0.005 0.000 0.817 280 G CA 0.145 45.249 45.100 0.006 0.000 1.235 280 G HN 0.513 nan 8.290 nan 0.000 0.358 281 I N 1.589 122.163 120.570 0.006 0.000 2.590 281 I HA 0.189 4.356 4.170 -0.004 0.000 0.283 281 I C 0.373 176.492 176.117 0.003 0.000 1.154 281 I CA -1.122 60.180 61.300 0.003 0.000 1.067 281 I CB 1.412 39.414 38.000 0.004 0.000 1.243 281 I HN 0.250 nan 8.210 nan 0.000 0.451 282 K N 4.448 124.848 120.400 0.000 0.000 2.436 282 K HA 0.133 4.451 4.320 -0.004 0.000 0.275 282 K C 1.158 177.756 176.600 -0.004 0.000 0.999 282 K CA -0.405 55.882 56.287 0.001 0.000 0.980 282 K CB 1.535 34.035 32.500 -0.001 0.000 0.919 282 K HN 0.524 nan 8.250 nan 0.000 0.484 283 R N 1.868 122.368 120.500 -0.000 0.000 2.316 283 R HA -0.202 4.136 4.340 -0.004 0.000 0.232 283 R C 0.405 176.690 176.300 -0.024 0.000 1.137 283 R CA 1.630 57.725 56.100 -0.010 0.000 1.012 283 R CB 0.196 30.498 30.300 0.003 0.000 0.859 283 R HN 0.568 nan 8.270 nan 0.000 0.474 284 E N -0.295 119.894 120.200 -0.019 0.000 2.472 284 E HA -0.003 4.345 4.350 -0.004 0.000 0.196 284 E C 0.718 177.301 176.600 -0.028 0.000 1.033 284 E CA 0.312 56.697 56.400 -0.024 0.000 0.886 284 E CB 0.576 30.266 29.700 -0.017 0.000 0.944 284 E HN 0.413 nan 8.360 nan 0.000 0.492 285 E N -0.028 120.157 120.200 -0.025 0.000 2.481 285 E HA 0.063 4.411 4.350 -0.004 0.000 0.195 285 E C -0.057 176.521 176.600 -0.035 0.000 1.047 285 E CA 0.148 56.532 56.400 -0.027 0.000 0.867 285 E CB 0.414 30.103 29.700 -0.020 0.000 0.858 285 E HN 0.240 nan 8.360 nan 0.000 0.513 286 I N 2.332 122.878 120.570 -0.040 0.000 2.315 286 I HA 0.088 4.255 4.170 -0.004 0.000 0.291 286 I C 0.140 176.222 176.117 -0.059 0.000 1.006 286 I CA -0.496 60.775 61.300 -0.048 0.000 1.265 286 I CB 0.985 38.957 38.000 -0.047 0.000 1.387 286 I HN -0.154 nan 8.210 nan 0.000 0.475 287 E N 5.791 125.952 120.200 -0.065 0.000 2.242 287 E HA 0.310 4.658 4.350 -0.004 0.000 0.275 287 E C -0.282 176.275 176.600 -0.072 0.000 1.002 287 E CA -0.907 55.448 56.400 -0.075 0.000 0.841 287 E CB 1.377 31.019 29.700 -0.096 0.000 1.109 287 E HN 0.373 nan 8.360 nan 0.000 0.394 288 R N 0.080 120.540 120.500 -0.066 0.000 2.570 288 R HA 0.231 4.569 4.340 -0.004 0.000 0.277 288 R C 0.975 177.241 176.300 -0.057 0.000 1.039 288 R CA 1.492 57.559 56.100 -0.054 0.000 1.065 288 R CB -0.041 30.239 30.300 -0.034 0.000 0.964 288 R HN 0.727 nan 8.270 nan 0.000 0.428 289 G N 1.901 110.668 108.800 -0.056 0.000 2.195 289 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.224 289 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.224 289 G C -0.120 174.740 174.900 -0.067 0.000 0.990 289 G CA 0.011 45.075 45.100 -0.061 0.000 0.639 289 G HN 0.594 nan 8.290 nan 0.000 0.514 290 Q N 0.016 119.776 119.800 -0.067 0.000 2.317 290 Q HA 0.619 4.956 4.340 -0.004 0.000 0.229 290 Q C 0.351 176.311 176.000 -0.066 0.000 0.984 290 Q CA 0.033 55.796 55.803 -0.066 0.000 0.911 290 Q CB 2.348 31.050 28.738 -0.060 0.000 1.217 290 Q HN 0.923 nan 8.270 nan 0.000 0.501 291 V N -1.298 118.574 119.914 -0.070 0.000 3.040 291 V HA 0.576 4.694 4.120 -0.004 0.000 0.312 291 V C -1.238 174.808 176.094 -0.080 0.000 1.115 291 V CA -1.188 61.060 62.300 -0.085 0.000 0.998 291 V CB 1.662 33.421 31.823 -0.106 0.000 1.042 291 V HN 0.492 nan 8.190 nan 0.000 0.433 292 L N 2.893 124.053 121.223 -0.106 0.000 2.307 292 L HA 0.959 5.296 4.340 -0.004 0.000 0.282 292 L C 0.314 177.080 176.870 -0.173 0.000 1.051 292 L CA 0.445 55.252 54.840 -0.056 0.000 0.804 292 L CB 0.957 43.045 42.059 0.048 0.000 1.197 292 L HN 1.317 nan 8.230 nan 0.000 0.431 293 A N 3.163 125.970 122.820 -0.023 0.000 2.594 293 A HA 0.578 4.896 4.320 -0.004 0.000 0.295 293 A C -1.017 176.656 177.584 0.148 0.000 1.071 293 A CA -0.902 51.121 52.037 -0.023 0.000 0.685 293 A CB 0.977 19.936 19.000 -0.069 0.000 1.285 293 A HN 0.507 nan 8.150 nan 0.000 0.405 294 K N 1.430 121.950 120.400 0.201 0.000 2.491 294 K HA 0.272 4.589 4.320 -0.004 0.000 0.279 294 K C -2.544 174.108 176.600 0.087 0.000 1.026 294 K CA -0.747 55.641 56.287 0.169 0.000 1.070 294 K CB -0.032 32.557 32.500 0.148 0.000 0.887 294 K HN 0.361 nan 8.250 nan 0.000 0.481 295 P HA -0.034 nan 4.420 nan 0.000 0.263 295 P C 0.093 177.409 177.300 0.028 0.000 1.175 295 P CA 1.132 64.255 63.100 0.038 0.000 0.761 295 P CB 0.544 32.262 31.700 0.031 0.000 0.794 296 G N 2.452 111.262 108.800 0.016 0.000 2.203 296 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.263 296 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.263 296 G C 0.810 175.720 174.900 0.016 0.000 1.012 296 G CA 0.831 45.937 45.100 0.011 0.000 0.749 296 G HN 0.635 nan 8.290 nan 0.000 0.512 297 T N -2.961 111.605 114.554 0.019 0.000 3.015 297 T HA 0.587 4.935 4.350 -0.004 0.000 0.250 297 T C 0.832 175.541 174.700 0.014 0.000 1.057 297 T CA 0.780 62.892 62.100 0.021 0.000 1.066 297 T CB 0.718 69.604 68.868 0.030 0.000 0.959 297 T HN 0.961 nan 8.240 nan 0.000 0.488 298 I N 1.634 122.208 120.570 0.007 0.000 2.571 298 I HA 0.449 4.617 4.170 -0.004 0.000 0.289 298 I C -1.743 174.378 176.117 0.007 0.000 1.115 298 I CA -1.198 60.107 61.300 0.009 0.000 1.045 298 I CB 2.075 40.067 38.000 -0.014 0.000 1.238 298 I HN 0.151 nan 8.210 nan 0.000 0.424 299 K N 7.893 128.316 120.400 0.039 0.000 2.203 299 K HA 0.675 4.992 4.320 -0.004 0.000 0.251 299 K C -2.879 173.705 176.600 -0.027 0.000 0.944 299 K CA -1.873 54.400 56.287 -0.023 0.000 0.829 299 K CB 1.609 34.068 32.500 -0.069 0.000 1.125 299 K HN 0.190 nan 8.250 nan 0.000 0.430 300 P HA 0.155 nan 4.420 nan 0.000 0.275 300 P C -1.187 175.961 177.300 -0.252 0.000 1.227 300 P CA -0.049 62.982 63.100 -0.115 0.000 0.781 300 P CB 0.665 32.298 31.700 -0.113 0.000 0.906 301 H N -0.075 118.933 119.070 -0.103 0.000 2.949 301 H HA 0.512 5.065 4.556 -0.004 0.000 0.356 301 H C 0.914 176.192 175.328 -0.083 0.000 1.212 301 H CA -0.277 55.726 56.048 -0.075 0.000 1.136 301 H CB 1.862 31.593 29.762 -0.051 0.000 1.869 301 H HN 0.354 nan 8.280 nan 0.000 0.556 302 T N -2.987 111.622 114.554 0.091 0.000 2.992 302 T HA 0.233 4.581 4.350 -0.004 0.000 0.255 302 T C 0.290 174.967 174.700 -0.039 0.000 0.938 302 T CA -0.319 61.779 62.100 -0.003 0.000 0.895 302 T CB 0.465 69.302 68.868 -0.052 0.000 1.221 302 T HN 0.308 nan 8.240 nan 0.000 0.512 303 K N 1.080 121.482 120.400 0.003 0.000 2.376 303 K HA 0.626 4.944 4.320 -0.004 0.000 0.257 303 K C -1.584 174.999 176.600 -0.027 0.000 0.939 303 K CA -1.136 55.077 56.287 -0.125 0.000 0.809 303 K CB 1.174 33.614 32.500 -0.101 0.000 1.121 303 K HN 0.320 nan 8.250 nan 0.000 0.425 304 F N 0.150 120.036 119.950 -0.106 0.000 2.645 304 F HA 0.510 5.035 4.527 -0.004 0.000 0.310 304 F C -0.969 174.810 175.800 -0.036 0.000 1.102 304 F CA -1.125 56.827 58.000 -0.082 0.000 0.952 304 F CB 1.190 40.128 39.000 -0.104 0.000 1.326 304 F HN 0.450 nan 8.300 nan 0.000 0.456 305 E N 1.238 121.570 120.200 0.220 0.000 2.214 305 E HA 0.700 5.047 4.350 -0.004 0.000 0.274 305 E C -1.201 175.620 176.600 0.368 0.000 0.977 305 E CA -0.591 55.911 56.400 0.169 0.000 0.827 305 E CB 1.754 31.522 29.700 0.113 0.000 1.130 305 E HN 0.951 nan 8.360 nan 0.000 0.394 306 S N 2.378 118.282 115.700 0.341 0.000 2.615 306 S HA 0.412 4.879 4.470 -0.004 0.000 0.269 306 S C -1.266 173.523 174.600 0.315 0.000 1.161 306 S CA -1.066 57.389 58.200 0.426 0.000 0.817 306 S CB 1.654 65.310 63.200 0.760 0.000 1.131 306 S HN 0.480 nan 8.310 nan 0.000 0.467 307 E N 0.443 120.804 120.200 0.267 0.000 2.171 307 E HA 0.658 5.006 4.350 -0.004 0.000 0.271 307 E C -0.753 175.959 176.600 0.187 0.000 0.916 307 E CA -0.659 55.859 56.400 0.196 0.000 0.774 307 E CB 1.718 31.502 29.700 0.139 0.000 1.128 307 E HN 1.049 nan 8.360 nan 0.000 0.403 308 V N 1.638 121.672 119.914 0.200 0.000 2.962 308 V HA 0.657 4.774 4.120 -0.004 0.000 0.313 308 V C -1.434 174.774 176.094 0.192 0.000 1.099 308 V CA -1.048 61.359 62.300 0.178 0.000 0.971 308 V CB 1.551 33.528 31.823 0.256 0.000 1.028 308 V HN 0.678 nan 8.190 nan 0.000 0.430 309 Y N 3.761 124.085 120.300 0.040 0.000 2.364 309 Y HA 0.779 5.326 4.550 -0.005 0.000 0.340 309 Y C -0.726 175.204 175.900 0.049 0.000 0.975 309 Y CA -1.625 56.497 58.100 0.036 0.000 1.089 309 Y CB 1.730 40.191 38.460 0.002 0.000 1.192 309 Y HN 0.664 nan 8.280 nan 0.000 0.454 310 I N 7.805 127.967 120.570 -0.680 0.000 2.312 310 I HA 0.207 4.374 4.170 -0.004 0.000 0.290 310 I C -0.095 175.543 176.117 -0.797 0.000 1.008 310 I CA -0.689 60.327 61.300 -0.474 0.000 1.226 310 I CB 0.849 38.738 38.000 -0.185 0.000 1.371 310 I HN 0.623 nan 8.210 nan 0.000 0.468 311 L N 5.016 125.967 121.223 -0.452 0.000 2.529 311 L HA -0.001 4.337 4.340 -0.004 0.000 0.287 311 L C 1.284 178.031 176.870 -0.204 0.000 1.241 311 L CA 0.212 54.906 54.840 -0.243 0.000 0.857 311 L CB 0.145 42.175 42.059 -0.050 0.000 1.113 311 L HN 0.754 nan 8.230 nan 0.000 0.504 312 S N 2.046 117.691 115.700 -0.091 0.000 2.634 312 S HA 0.096 4.563 4.470 -0.004 0.000 0.261 312 S C 0.901 175.441 174.600 -0.101 0.000 1.271 312 S CA -0.558 57.596 58.200 -0.078 0.000 0.985 312 S CB 1.368 64.565 63.200 -0.004 0.000 0.968 312 S HN 0.712 nan 8.310 nan 0.000 0.568 313 K N 0.503 120.830 120.400 -0.122 0.000 2.026 313 K HA -0.183 4.135 4.320 -0.004 0.000 0.208 313 K C 1.270 177.791 176.600 -0.132 0.000 1.048 313 K CA 2.125 58.295 56.287 -0.195 0.000 0.929 313 K CB -0.704 31.686 32.500 -0.184 0.000 0.713 313 K HN 0.732 nan 8.250 nan 0.000 0.439 314 D N 0.652 121.013 120.400 -0.065 0.000 2.149 314 D HA -0.145 4.492 4.640 -0.004 0.000 0.198 314 D C 1.119 177.405 176.300 -0.024 0.000 0.990 314 D CA 1.268 55.248 54.000 -0.032 0.000 0.839 314 D CB 0.013 40.806 40.800 -0.011 0.000 0.948 314 D HN 0.404 nan 8.370 nan 0.000 0.460 315 E N -0.342 119.848 120.200 -0.016 0.000 2.516 315 E HA 0.131 4.479 4.350 -0.004 0.000 0.199 315 E C 1.017 177.606 176.600 -0.020 0.000 1.069 315 E CA 0.356 56.757 56.400 0.002 0.000 0.876 315 E CB 0.128 29.858 29.700 0.049 0.000 0.843 315 E HN 0.341 nan 8.360 nan 0.000 0.530 316 G N 0.882 109.652 108.800 -0.051 0.000 2.140 316 G HA2 -0.210 3.747 3.960 -0.004 0.000 0.211 316 G HA3 -0.210 3.747 3.960 -0.004 0.000 0.211 316 G C 0.383 175.236 174.900 -0.079 0.000 1.013 316 G CA -0.255 44.809 45.100 -0.060 0.000 0.705 316 G HN 0.485 nan 8.290 nan 0.000 0.508 317 G N -0.781 107.953 108.800 -0.111 0.000 2.641 317 G HA2 0.639 4.596 3.960 -0.004 0.000 0.239 317 G HA3 0.639 4.596 3.960 -0.004 0.000 0.239 317 G C 0.413 175.208 174.900 -0.175 0.000 1.402 317 G CA -0.797 44.236 45.100 -0.111 0.000 1.046 317 G HN 0.505 nan 8.290 nan 0.000 0.565 318 R N -1.287 119.139 120.500 -0.124 0.000 2.784 318 R HA 0.188 4.525 4.340 -0.004 0.000 0.266 318 R C 0.800 176.971 176.300 -0.216 0.000 1.044 318 R CA 0.113 56.151 56.100 -0.103 0.000 1.151 318 R CB 0.340 30.619 30.300 -0.035 0.000 1.037 318 R HN 0.643 nan 8.270 nan 0.000 0.478 319 H N -1.028 118.024 119.070 -0.030 0.000 2.516 319 H HA 0.039 4.591 4.556 -0.006 0.000 0.284 319 H C 0.345 175.646 175.328 -0.046 0.000 0.999 319 H CA 1.011 57.040 56.048 -0.031 0.000 1.303 319 H CB 0.569 30.321 29.762 -0.017 0.000 1.452 319 H HN 0.603 nan 8.280 nan 0.000 0.530 320 T N -0.535 114.060 114.554 0.067 0.000 2.912 320 T HA 0.394 4.742 4.350 -0.004 0.000 0.288 320 T C -2.747 171.882 174.700 -0.118 0.000 1.030 320 T CA -2.357 59.738 62.100 -0.009 0.000 1.020 320 T CB 2.721 71.606 68.868 0.029 0.000 1.056 320 T HN -0.139 nan 8.240 nan 0.000 0.480 321 P HA 0.305 nan 4.420 nan 0.000 0.273 321 P C -0.811 176.135 177.300 -0.590 0.000 1.250 321 P CA -0.452 62.374 63.100 -0.457 0.000 0.793 321 P CB 0.318 31.709 31.700 -0.515 0.000 1.011 322 F N -1.211 118.316 119.950 -0.706 0.000 2.575 322 F HA 0.760 5.290 4.527 0.004 0.000 0.330 322 F C -0.790 174.491 175.800 -0.866 0.000 1.056 322 F CA -1.471 56.058 58.000 -0.785 0.000 0.964 322 F CB 0.584 39.007 39.000 -0.962 0.000 1.258 322 F HN 0.077 nan 8.300 nan 0.000 0.484 323 F N -0.243 119.829 119.950 0.204 0.000 2.631 323 F HA 0.595 5.117 4.527 -0.009 0.000 0.350 323 F C 0.049 176.011 175.800 0.270 0.000 1.080 323 F CA -1.488 56.607 58.000 0.158 0.000 1.026 323 F CB 1.060 40.107 39.000 0.078 0.000 1.347 323 F HN 0.347 nan 8.300 nan 0.000 0.501 324 K N 0.130 120.770 120.400 0.400 0.000 2.518 324 K HA 0.341 4.659 4.320 -0.004 0.000 0.276 324 K C 0.791 177.556 176.600 0.275 0.000 0.974 324 K CA 1.046 57.508 56.287 0.291 0.000 0.986 324 K CB -0.265 32.353 32.500 0.198 0.000 0.901 324 K HN 0.912 nan 8.250 nan 0.000 0.497 325 G N 0.803 109.735 108.800 0.220 0.000 2.157 325 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.248 325 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.248 325 G C -0.529 174.503 174.900 0.220 0.000 0.979 325 G CA -0.018 45.189 45.100 0.177 0.000 0.650 325 G HN 0.584 nan 8.290 nan 0.000 0.529 326 Y N 1.746 122.101 120.300 0.092 0.000 2.442 326 Y HA 0.571 5.121 4.550 -0.001 0.000 0.330 326 Y C 0.755 176.635 175.900 -0.033 0.000 1.129 326 Y CA -1.059 57.037 58.100 -0.007 0.000 1.365 326 Y CB 0.547 38.900 38.460 -0.178 0.000 1.233 326 Y HN 0.225 nan 8.280 nan 0.000 0.529 327 R N 8.922 129.307 120.500 -0.192 0.000 2.494 327 R HA 0.346 4.684 4.340 -0.004 0.000 0.284 327 R C -2.836 173.241 176.300 -0.371 0.000 1.525 327 R CA -1.672 54.297 56.100 -0.218 0.000 1.460 327 R CB 0.595 30.862 30.300 -0.056 0.000 1.134 327 R HN 0.523 nan 8.270 nan 0.000 0.592 328 P HA 0.252 nan 4.420 nan 0.000 0.310 328 P C -1.102 175.995 177.300 -0.338 0.000 1.309 328 P CA -0.548 62.172 63.100 -0.634 0.000 0.769 328 P CB 1.158 32.206 31.700 -1.087 0.000 1.327 329 Q N -0.931 118.679 119.800 -0.316 0.000 2.274 329 Q HA 0.535 4.873 4.340 -0.004 0.000 0.260 329 Q C -1.174 174.671 176.000 -0.260 0.000 0.974 329 Q CA -0.310 55.432 55.803 -0.101 0.000 0.876 329 Q CB 1.312 30.050 28.738 -0.000 0.000 1.297 329 Q HN 0.282 nan 8.270 nan 0.000 0.446 330 F N 1.504 121.483 119.950 0.049 0.000 2.388 330 F HA 0.241 4.766 4.527 -0.004 0.000 0.358 330 F C -0.651 175.173 175.800 0.039 0.000 1.122 330 F CA -0.874 57.136 58.000 0.017 0.000 1.056 330 F CB 0.656 39.651 39.000 -0.008 0.000 1.155 330 F HN 0.476 nan 8.300 nan 0.000 0.461 331 Y N 4.281 124.569 120.300 -0.019 0.000 2.452 331 Y HA 0.394 4.942 4.550 -0.004 0.000 0.348 331 Y C -1.248 174.564 175.900 -0.146 0.000 0.985 331 Y CA -0.849 57.245 58.100 -0.010 0.000 1.214 331 Y CB 0.088 38.540 38.460 -0.013 0.000 1.136 331 Y HN 0.407 nan 8.280 nan 0.000 0.523 332 F N 6.902 126.670 119.950 -0.302 0.000 2.366 332 F HA 0.422 4.946 4.527 -0.004 0.000 0.366 332 F C 0.724 176.295 175.800 -0.382 0.000 1.096 332 F CA -0.793 57.082 58.000 -0.208 0.000 1.060 332 F CB 0.877 39.802 39.000 -0.124 0.000 1.282 332 F HN 0.672 nan 8.300 nan 0.000 0.450 333 R N -0.280 120.131 120.500 -0.147 0.000 1.206 333 R HA -0.303 4.035 4.340 -0.004 0.000 0.020 333 R C 1.395 177.549 176.300 -0.244 0.000 0.960 333 R CA 2.418 58.453 56.100 -0.109 0.000 1.963 333 R CB -1.630 28.649 30.300 -0.034 0.000 0.163 333 R HN 0.626 nan 8.270 nan 0.000 0.724 334 T N -2.927 111.419 114.554 -0.348 0.000 2.986 334 T HA 0.216 4.564 4.350 -0.004 0.000 0.264 334 T C 0.405 174.982 174.700 -0.205 0.000 0.964 334 T CA 0.554 62.532 62.100 -0.203 0.000 0.895 334 T CB 0.760 69.598 68.868 -0.051 0.000 1.163 334 T HN 0.527 nan 8.240 nan 0.000 0.517 335 T N -0.099 114.226 114.554 -0.381 0.000 2.812 335 T HA 0.610 4.958 4.350 -0.004 0.000 0.294 335 T C -1.810 172.880 174.700 -0.017 0.000 1.159 335 T CA -0.910 61.152 62.100 -0.062 0.000 1.008 335 T CB 1.842 70.721 68.868 0.019 0.000 1.289 335 T HN -0.036 nan 8.240 nan 0.000 0.514 336 D N 0.361 120.882 120.400 0.202 0.000 2.225 336 D HA 0.601 5.238 4.640 -0.004 0.000 0.249 336 D C -0.800 175.625 176.300 0.208 0.000 1.052 336 D CA -0.218 53.928 54.000 0.243 0.000 0.909 336 D CB 1.986 42.911 40.800 0.209 0.000 1.186 336 D HN 0.326 nan 8.370 nan 0.000 0.431 337 V N 1.824 121.897 119.914 0.266 0.000 2.567 337 V HA 0.155 4.273 4.120 -0.004 0.000 0.298 337 V C 0.166 176.421 176.094 0.269 0.000 1.047 337 V CA -0.770 61.685 62.300 0.258 0.000 0.880 337 V CB 2.023 34.007 31.823 0.269 0.000 1.009 337 V HN 0.520 nan 8.190 nan 0.000 0.429 338 T N 3.432 118.083 114.554 0.163 0.000 2.900 338 T HA 0.572 4.920 4.350 -0.004 0.000 0.307 338 T C 0.478 175.247 174.700 0.114 0.000 1.065 338 T CA 0.410 62.593 62.100 0.138 0.000 1.105 338 T CB 1.175 70.069 68.868 0.043 0.000 0.979 338 T HN 1.086 nan 8.240 nan 0.000 0.544 339 G N 0.784 109.688 108.800 0.172 0.000 2.692 339 G HA2 0.618 4.575 3.960 -0.004 0.000 0.291 339 G HA3 0.618 4.575 3.960 -0.004 0.000 0.291 339 G C -0.603 174.308 174.900 0.018 0.000 1.423 339 G CA -0.845 44.253 45.100 -0.004 0.000 0.843 339 G HN 0.832 nan 8.290 nan 0.000 0.486 340 T N -1.600 112.900 114.554 -0.089 0.000 2.943 340 T HA 0.771 5.119 4.350 -0.004 0.000 0.284 340 T C -0.182 174.483 174.700 -0.059 0.000 1.015 340 T CA -0.648 61.421 62.100 -0.051 0.000 1.042 340 T CB 1.642 70.476 68.868 -0.057 0.000 1.055 340 T HN 0.402 nan 8.240 nan 0.000 0.500 341 I N 1.239 121.816 120.570 0.011 0.000 2.465 341 I HA 0.357 4.525 4.170 -0.004 0.000 0.291 341 I C -0.213 175.943 176.117 0.065 0.000 1.014 341 I CA -0.788 60.542 61.300 0.051 0.000 1.093 341 I CB 2.097 40.181 38.000 0.140 0.000 1.267 341 I HN 0.720 nan 8.210 nan 0.000 0.431 342 E N 6.866 127.090 120.200 0.040 0.000 2.145 342 E HA 0.463 4.811 4.350 -0.004 0.000 0.262 342 E C -1.035 175.615 176.600 0.083 0.000 0.883 342 E CA -0.562 55.868 56.400 0.050 0.000 0.748 342 E CB 1.867 31.571 29.700 0.007 0.000 1.140 342 E HN 0.405 nan 8.360 nan 0.000 0.417 343 L N 4.133 125.424 121.223 0.112 0.000 2.456 343 L HA 0.394 4.732 4.340 -0.004 0.000 0.257 343 L C -1.647 175.272 176.870 0.081 0.000 1.162 343 L CA -1.846 53.064 54.840 0.117 0.000 0.808 343 L CB -0.086 42.051 42.059 0.130 0.000 1.136 343 L HN 0.364 nan 8.230 nan 0.000 0.466 344 P HA 0.031 nan 4.420 nan 0.000 0.272 344 P C -1.092 176.238 177.300 0.051 0.000 1.240 344 P CA -0.529 62.607 63.100 0.059 0.000 0.791 344 P CB 0.397 32.134 31.700 0.061 0.000 0.978 345 E N -0.226 119.999 120.200 0.042 0.000 2.344 345 E HA 0.338 4.685 4.350 -0.004 0.000 0.270 345 E C 0.730 177.351 176.600 0.035 0.000 1.021 345 E CA -0.091 56.331 56.400 0.037 0.000 0.887 345 E CB -0.370 29.347 29.700 0.029 0.000 0.997 345 E HN 0.772 nan 8.360 nan 0.000 0.429 346 G N 2.319 111.139 108.800 0.034 0.000 2.259 346 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.217 346 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.217 346 G C 0.161 175.080 174.900 0.031 0.000 1.001 346 G CA -0.102 45.016 45.100 0.030 0.000 0.627 346 G HN 1.264 nan 8.290 nan 0.000 0.501 347 V N -1.345 118.590 119.914 0.036 0.000 2.383 347 V HA 0.838 4.955 4.120 -0.004 0.000 0.275 347 V C 0.811 176.934 176.094 0.048 0.000 1.036 347 V CA -0.080 62.237 62.300 0.028 0.000 0.889 347 V CB 1.674 33.508 31.823 0.019 0.000 0.985 347 V HN 0.196 nan 8.190 nan 0.000 0.459 348 E N 4.735 124.968 120.200 0.055 0.000 2.340 348 E HA 0.248 4.596 4.350 -0.004 0.000 0.198 348 E C 0.262 176.952 176.600 0.150 0.000 0.961 348 E CA 0.772 57.243 56.400 0.118 0.000 0.905 348 E CB 0.898 30.677 29.700 0.132 0.000 0.884 348 E HN 0.965 nan 8.360 nan 0.000 0.491 349 M N -0.980 118.612 119.600 -0.014 0.000 2.470 349 M HA 0.491 4.968 4.480 -0.004 0.000 0.285 349 M C -1.085 174.957 176.300 -0.430 0.000 1.213 349 M CA -0.942 54.181 55.300 -0.295 0.000 0.901 349 M CB 2.575 34.945 32.600 -0.384 0.000 1.718 349 M HN -0.390 nan 8.290 nan 0.000 0.469 350 V N 3.514 122.944 119.914 -0.807 0.000 2.417 350 V HA 0.503 4.620 4.120 -0.004 0.000 0.291 350 V C 0.049 175.694 176.094 -0.748 0.000 1.024 350 V CA -0.628 61.191 62.300 -0.801 0.000 0.861 350 V CB 1.738 32.860 31.823 -1.169 0.000 0.985 350 V HN 0.869 nan 8.190 nan 0.000 0.436 351 M N 5.601 124.946 119.600 -0.425 0.000 2.250 351 M HA 0.417 4.894 4.480 -0.004 0.000 0.344 351 M C -2.504 173.641 176.300 -0.258 0.000 1.150 351 M CA -2.603 52.514 55.300 -0.305 0.000 1.147 351 M CB 0.500 32.985 32.600 -0.192 0.000 1.498 351 M HN 0.247 nan 8.290 nan 0.000 0.461 352 P HA 0.250 nan 4.420 nan 0.000 0.271 352 P C 0.663 177.859 177.300 -0.174 0.000 1.216 352 P CA 0.742 63.731 63.100 -0.184 0.000 0.771 352 P CB 0.624 32.234 31.700 -0.149 0.000 0.864 353 G N 1.450 110.100 108.800 -0.251 0.000 2.176 353 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.232 353 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.232 353 G C -0.082 174.759 174.900 -0.098 0.000 0.986 353 G CA -0.356 44.642 45.100 -0.170 0.000 0.643 353 G HN 0.483 nan 8.290 nan 0.000 0.522 354 D N 1.075 121.380 120.400 -0.159 0.000 2.294 354 D HA 0.489 5.127 4.640 -0.004 0.000 0.250 354 D C 0.268 176.563 176.300 -0.008 0.000 1.058 354 D CA -0.288 53.683 54.000 -0.049 0.000 0.950 354 D CB 0.825 41.575 40.800 -0.083 0.000 1.158 354 D HN 0.477 nan 8.370 nan 0.000 0.453 355 N N 0.922 119.691 118.700 0.114 0.000 2.321 355 N HA 0.538 5.276 4.740 -0.004 0.000 0.299 355 N C -1.268 174.314 175.510 0.120 0.000 1.048 355 N CA -0.566 52.585 53.050 0.169 0.000 0.836 355 N CB 2.399 41.037 38.487 0.252 0.000 1.269 355 N HN 0.239 nan 8.380 nan 0.000 0.486 356 I N -0.278 120.372 120.570 0.132 0.000 2.913 356 I HA 0.327 4.495 4.170 -0.004 0.000 0.302 356 I C -0.599 175.611 176.117 0.155 0.000 1.246 356 I CA -1.091 60.283 61.300 0.123 0.000 1.010 356 I CB 2.179 40.236 38.000 0.095 0.000 1.259 356 I HN 0.627 nan 8.210 nan 0.000 0.434 357 K N 6.889 127.371 120.400 0.137 0.000 2.326 357 K HA 0.514 4.832 4.320 -0.004 0.000 0.275 357 K C -1.024 175.668 176.600 0.154 0.000 1.018 357 K CA -0.251 56.123 56.287 0.145 0.000 0.962 357 K CB 0.529 33.099 32.500 0.117 0.000 0.953 357 K HN 0.779 nan 8.250 nan 0.000 0.475 358 M N 4.271 123.973 119.600 0.170 0.000 2.294 358 M HA 0.191 4.668 4.480 -0.004 0.000 0.280 358 M C -1.967 174.384 176.300 0.086 0.000 1.085 358 M CA -0.768 54.626 55.300 0.158 0.000 0.969 358 M CB 1.832 34.576 32.600 0.240 0.000 1.770 358 M HN 0.285 nan 8.290 nan 0.000 0.485 359 V N 5.068 124.986 119.914 0.006 0.000 2.407 359 V HA 0.572 4.690 4.120 -0.004 0.000 0.278 359 V C -0.372 175.568 176.094 -0.256 0.000 1.037 359 V CA -0.529 61.698 62.300 -0.122 0.000 0.900 359 V CB 1.443 33.215 31.823 -0.085 0.000 0.983 359 V HN 0.690 nan 8.190 nan 0.000 0.459 360 V N 3.775 123.326 119.914 -0.604 0.000 2.628 360 V HA 0.579 4.696 4.120 -0.004 0.000 0.306 360 V C 0.071 175.707 176.094 -0.763 0.000 1.045 360 V CA -0.388 61.438 62.300 -0.790 0.000 0.905 360 V CB 2.402 33.440 31.823 -1.308 0.000 0.997 360 V HN 0.921 nan 8.190 nan 0.000 0.436 361 T N 5.463 119.714 114.554 -0.504 0.000 2.847 361 T HA 0.594 4.941 4.350 -0.004 0.000 0.291 361 T C -0.433 174.082 174.700 -0.309 0.000 0.998 361 T CA -0.309 61.583 62.100 -0.348 0.000 0.967 361 T CB 0.856 69.598 68.868 -0.210 0.000 0.954 361 T HN 0.337 nan 8.240 nan 0.000 0.441 362 L N 3.392 124.460 121.223 -0.258 0.000 2.379 362 L HA 0.489 4.826 4.340 -0.004 0.000 0.269 362 L C 1.606 178.376 176.870 -0.167 0.000 1.084 362 L CA -0.715 54.011 54.840 -0.190 0.000 0.802 362 L CB 0.949 42.932 42.059 -0.127 0.000 1.175 362 L HN 0.655 nan 8.230 nan 0.000 0.448 363 I N 0.099 120.549 120.570 -0.199 0.000 2.315 363 I HA -0.155 4.013 4.170 -0.004 0.000 0.248 363 I C 0.369 176.207 176.117 -0.465 0.000 1.117 363 I CA 0.963 62.056 61.300 -0.344 0.000 1.404 363 I CB 0.111 37.842 38.000 -0.449 0.000 1.071 363 I HN 0.609 nan 8.210 nan 0.000 0.419 364 H N -0.219 118.828 119.070 -0.038 0.000 2.679 364 H HA 0.348 4.902 4.556 -0.004 0.000 0.367 364 H C -2.383 172.901 175.328 -0.072 0.000 1.162 364 H CA -2.162 53.858 56.048 -0.047 0.000 1.181 364 H CB 1.318 31.058 29.762 -0.036 0.000 1.693 364 H HN -0.123 nan 8.280 nan 0.000 0.538 365 P HA 0.156 nan 4.420 nan 0.000 0.278 365 P C -0.786 176.470 177.300 -0.072 0.000 1.238 365 P CA -0.109 62.972 63.100 -0.031 0.000 0.794 365 P CB 1.406 33.080 31.700 -0.044 0.000 0.955 366 I N 1.337 121.815 120.570 -0.153 0.000 2.608 366 I HA 0.325 4.492 4.170 -0.004 0.000 0.295 366 I C 0.383 176.380 176.117 -0.199 0.000 1.049 366 I CA -1.506 59.653 61.300 -0.235 0.000 1.063 366 I CB 1.712 39.405 38.000 -0.511 0.000 1.248 366 I HN 0.366 nan 8.210 nan 0.000 0.424 367 A N 8.302 131.030 122.820 -0.153 0.000 2.484 367 A HA 0.548 4.866 4.320 -0.004 0.000 0.268 367 A C 0.014 177.522 177.584 -0.127 0.000 1.114 367 A CA 0.086 52.065 52.037 -0.097 0.000 0.780 367 A CB -0.195 18.756 19.000 -0.082 0.000 1.061 367 A HN 0.747 nan 8.150 nan 0.000 0.505 368 M N 1.627 121.181 119.600 -0.077 0.000 2.603 368 M HA 0.771 5.249 4.480 -0.004 0.000 0.275 368 M C -2.102 174.129 176.300 -0.115 0.000 1.226 368 M CA -0.861 54.358 55.300 -0.135 0.000 0.870 368 M CB 2.391 34.811 32.600 -0.300 0.000 1.716 368 M HN 0.460 nan 8.290 nan 0.000 0.482 369 D N -0.690 119.643 120.400 -0.111 0.000 2.579 369 D HA 0.500 5.138 4.640 -0.004 0.000 0.257 369 D C -1.579 174.669 176.300 -0.087 0.000 1.176 369 D CA -0.540 53.398 54.000 -0.103 0.000 0.914 369 D CB 0.652 41.424 40.800 -0.047 0.000 1.431 369 D HN 0.579 nan 8.370 nan 0.000 0.454 370 D N -0.709 119.649 120.400 -0.071 0.000 2.571 370 D HA 0.380 5.018 4.640 -0.004 0.000 0.231 370 D C 1.617 177.911 176.300 -0.011 0.000 1.133 370 D CA 2.155 56.133 54.000 -0.036 0.000 0.862 370 D CB 0.415 41.199 40.800 -0.025 0.000 1.179 370 D HN 0.795 nan 8.370 nan 0.000 0.474 371 G N 0.866 109.673 108.800 0.012 0.000 2.217 371 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.246 371 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.246 371 G C 0.287 175.207 174.900 0.034 0.000 0.990 371 G CA 0.176 45.290 45.100 0.023 0.000 0.627 371 G HN 0.544 nan 8.290 nan 0.000 0.522 372 L N 1.206 122.455 121.223 0.043 0.000 2.490 372 L HA 0.738 5.075 4.340 -0.004 0.000 0.274 372 L C 0.694 177.646 176.870 0.138 0.000 1.201 372 L CA -0.323 54.569 54.840 0.087 0.000 0.869 372 L CB 0.453 42.574 42.059 0.103 0.000 1.123 372 L HN 0.264 nan 8.230 nan 0.000 0.484 373 R N 3.822 124.376 120.500 0.091 0.000 2.536 373 R HA 0.759 5.096 4.340 -0.004 0.000 0.279 373 R C -1.027 175.287 176.300 0.023 0.000 1.001 373 R CA -0.004 56.088 56.100 -0.014 0.000 1.027 373 R CB 1.143 31.412 30.300 -0.052 0.000 1.096 373 R HN 0.628 nan 8.270 nan 0.000 0.502 374 F N -1.466 118.403 119.950 -0.135 0.000 2.741 374 F HA 0.839 5.363 4.527 -0.005 0.000 0.313 374 F C -1.423 174.298 175.800 -0.131 0.000 1.153 374 F CA -1.559 56.261 58.000 -0.300 0.000 0.931 374 F CB 1.030 39.507 39.000 -0.873 0.000 1.335 374 F HN 0.530 nan 8.300 nan 0.000 0.460 375 A N 1.358 124.259 122.820 0.134 0.000 2.354 375 A HA 0.877 5.195 4.320 -0.004 0.000 0.321 375 A C -1.266 176.397 177.584 0.132 0.000 1.125 375 A CA -0.941 51.141 52.037 0.075 0.000 0.799 375 A CB 1.186 20.213 19.000 0.045 0.000 1.293 375 A HN 0.764 nan 8.150 nan 0.000 0.452 376 I N 1.297 121.867 120.570 -0.000 0.000 2.362 376 I HA 0.438 4.606 4.170 -0.004 0.000 0.289 376 I C -0.042 175.983 176.117 -0.152 0.000 0.994 376 I CA -0.287 60.895 61.300 -0.196 0.000 1.158 376 I CB 1.643 39.505 38.000 -0.231 0.000 1.315 376 I HN 0.693 nan 8.210 nan 0.000 0.451 377 R N 4.550 124.944 120.500 -0.177 0.000 2.740 377 R HA 0.555 4.892 4.340 -0.004 0.000 0.282 377 R C -0.910 175.327 176.300 -0.106 0.000 0.969 377 R CA -0.880 55.156 56.100 -0.107 0.000 0.918 377 R CB 2.283 32.539 30.300 -0.073 0.000 1.175 377 R HN 0.483 nan 8.270 nan 0.000 0.464 378 E N 1.083 121.254 120.200 -0.048 0.000 2.255 378 E HA 0.231 4.579 4.350 -0.004 0.000 0.245 378 E C -0.527 176.072 176.600 -0.002 0.000 0.909 378 E CA -0.381 56.012 56.400 -0.012 0.000 0.747 378 E CB 1.444 31.172 29.700 0.046 0.000 1.215 378 E HN 0.881 nan 8.360 nan 0.000 0.424 379 G N 2.607 111.404 108.800 -0.005 0.000 2.381 379 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.281 379 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.281 379 G C 0.922 175.818 174.900 -0.006 0.000 0.984 379 G CA 0.445 45.547 45.100 0.003 0.000 1.339 379 G HN 1.061 nan 8.290 nan 0.000 0.485 380 G N 0.451 109.240 108.800 -0.017 0.000 2.562 380 G HA2 -0.393 3.565 3.960 -0.004 0.000 0.241 380 G HA3 -0.393 3.565 3.960 -0.004 0.000 0.241 380 G C 0.889 175.757 174.900 -0.054 0.000 1.120 380 G CA 1.422 46.499 45.100 -0.037 0.000 0.673 380 G HN 1.350 nan 8.290 nan 0.000 0.519 381 R N 1.585 122.064 120.500 -0.034 0.000 2.490 381 R HA 0.474 4.811 4.340 -0.004 0.000 0.280 381 R C -0.331 175.940 176.300 -0.048 0.000 1.077 381 R CA 0.384 56.463 56.100 -0.036 0.000 1.065 381 R CB 0.275 30.568 30.300 -0.012 0.000 1.003 381 R HN 0.174 nan 8.270 nan 0.000 0.470 382 T N 3.976 118.497 114.554 -0.056 0.000 2.749 382 T HA 0.151 4.499 4.350 -0.004 0.000 0.295 382 T C 1.033 175.709 174.700 -0.040 0.000 0.936 382 T CA -0.528 61.537 62.100 -0.058 0.000 1.060 382 T CB 1.196 70.025 68.868 -0.065 0.000 0.904 382 T HN 0.588 nan 8.240 nan 0.000 0.500 383 V N 0.984 120.876 119.914 -0.037 0.000 3.645 383 V HA 0.680 4.797 4.120 -0.004 0.000 0.275 383 V C 0.736 176.813 176.094 -0.029 0.000 1.356 383 V CA 0.438 62.723 62.300 -0.024 0.000 1.051 383 V CB -0.123 31.706 31.823 0.010 0.000 0.828 383 V HN 0.888 nan 8.190 nan 0.000 0.441 384 G N -0.841 107.944 108.800 -0.024 0.000 2.576 384 G HA2 0.780 4.738 3.960 -0.004 0.000 0.290 384 G HA3 0.780 4.738 3.960 -0.004 0.000 0.290 384 G C -1.578 173.319 174.900 -0.005 0.000 1.442 384 G CA -0.155 44.937 45.100 -0.012 0.000 0.792 384 G HN 0.979 nan 8.290 nan 0.000 0.491 385 A N -1.129 121.693 122.820 0.003 0.000 2.475 385 A HA 1.032 5.349 4.320 -0.004 0.000 0.301 385 A C 0.043 177.476 177.584 -0.251 0.000 1.059 385 A CA 0.066 52.028 52.037 -0.125 0.000 0.710 385 A CB 1.956 20.920 19.000 -0.060 0.000 1.288 385 A HN 2.242 nan 8.150 nan 0.000 0.408 386 G N -1.097 107.247 108.800 -0.759 0.000 2.682 386 G HA2 0.700 4.658 3.960 -0.004 0.000 0.290 386 G HA3 0.700 4.658 3.960 -0.004 0.000 0.290 386 G C -1.698 172.618 174.900 -0.973 0.000 1.425 386 G CA -0.037 44.563 45.100 -0.833 0.000 0.807 386 G HN 1.844 nan 8.290 nan 0.000 0.482 387 V N -0.264 119.444 119.914 -0.344 0.000 2.789 387 V HA 0.651 4.769 4.120 -0.004 0.000 0.311 387 V C -0.627 175.619 176.094 0.254 0.000 1.073 387 V CA -0.733 61.532 62.300 -0.059 0.000 0.921 387 V CB 1.999 33.806 31.823 -0.026 0.000 1.009 387 V HN 0.694 nan 8.190 nan 0.000 0.426 388 V N 7.394 127.465 119.914 0.261 0.000 2.415 388 V HA 0.303 4.421 4.120 -0.004 0.000 0.267 388 V C 1.394 177.572 176.094 0.141 0.000 1.042 388 V CA 0.885 63.294 62.300 0.181 0.000 1.000 388 V CB 0.419 32.200 31.823 -0.071 0.000 1.015 388 V HN 1.154 nan 8.190 nan 0.000 0.478 389 A N 5.785 128.721 122.820 0.192 0.000 1.930 389 A HA 0.083 4.401 4.320 -0.004 0.000 0.215 389 A C 0.886 178.519 177.584 0.082 0.000 1.176 389 A CA 1.034 53.146 52.037 0.124 0.000 0.632 389 A CB 0.100 19.182 19.000 0.137 0.000 0.819 389 A HN 0.833 nan 8.150 nan 0.000 0.445 390 K N -0.936 119.523 120.400 0.098 0.000 2.580 390 K HA 0.487 4.805 4.320 -0.004 0.000 0.258 390 K C -0.887 175.745 176.600 0.053 0.000 0.936 390 K CA -0.545 55.768 56.287 0.044 0.000 0.852 390 K CB 1.094 33.614 32.500 0.034 0.000 1.329 390 K HN 0.313 nan 8.250 nan 0.000 0.430 391 V N 1.337 121.224 119.914 -0.044 0.000 2.834 391 V HA 0.359 4.477 4.120 -0.004 0.000 0.301 391 V C 0.409 176.488 176.094 -0.026 0.000 1.066 391 V CA -0.300 61.944 62.300 -0.093 0.000 1.052 391 V CB 0.714 32.233 31.823 -0.505 0.000 1.021 391 V HN 0.942 nan 8.190 nan 0.000 0.480 392 L N 2.678 123.921 121.223 0.034 0.000 2.663 392 L HA 0.659 4.997 4.340 -0.004 0.000 0.218 392 L C 1.156 178.087 176.870 0.101 0.000 1.043 392 L CA 0.761 55.631 54.840 0.051 0.000 0.876 392 L CB 0.325 42.396 42.059 0.020 0.000 1.263 392 L HN 0.943 nan 8.230 nan 0.000 0.486 393 G N 0.000 108.896 108.800 0.160 0.000 5.446 393 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 393 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 393 G CA 0.000 45.191 45.100 0.152 0.000 0.502 393 G HN 0.000 nan 8.290 nan 0.000 0.925