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 1v8f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRTVSTVAEL RAALPREGVG FVPTMGYLHR GHLALVERAR RENPFVVVSV DATA SEQUENCE FVNPLQFGPG EDYHRYPRDL ERDRALLQEA GVDLLFAPGV EEMYPEGFAT DATA SEQUENCE RVQVEGPLTA LWEGAVRPGH FQGVATVVAR LFLLVQPQRA YFGEKDYQQL DATA SEQUENCE LVVRRMVRDL GFPVEVVGVP TVREEDGLAL SSRNVYLSPE TRKKAPVLYR DATA SEQUENCE ALLAMREVAG QGGSVAEALR AGEEALRAVP EFRKDYLAIV HPETLLPLSD DATA SEQUENCE WVAGARGIVA GRFPEARLID NLEVYP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 2 R N 2.768 123.281 120.500 0.020 0.000 2.265 2 R HA 0.625 4.965 4.340 -0.000 0.000 0.319 2 R C -1.263 175.075 176.300 0.064 0.000 1.006 2 R CA -0.041 56.086 56.100 0.046 0.000 0.880 2 R CB 1.500 31.840 30.300 0.067 0.000 1.077 2 R HN 0.732 nan 8.270 nan 0.000 0.454 3 T N 3.825 118.415 114.554 0.059 0.000 2.767 3 T HA 0.402 4.752 4.350 -0.000 0.000 0.284 3 T C -0.756 173.998 174.700 0.090 0.000 0.973 3 T CA -0.440 61.704 62.100 0.074 0.000 0.996 3 T CB 1.443 70.341 68.868 0.049 0.000 0.927 3 T HN 0.284 nan 8.240 nan 0.000 0.456 4 V N 2.609 122.605 119.914 0.137 0.000 2.914 4 V HA 0.573 4.693 4.120 -0.000 0.000 0.314 4 V C 0.569 176.780 176.094 0.195 0.000 1.084 4 V CA -0.724 61.674 62.300 0.164 0.000 0.963 4 V CB 2.321 34.257 31.823 0.188 0.000 1.025 4 V HN 1.004 nan 8.190 nan 0.000 0.432 5 S N -0.351 115.433 115.700 0.141 0.000 2.733 5 S HA 0.185 4.655 4.470 -0.000 0.000 0.247 5 S C 0.427 175.091 174.600 0.107 0.000 1.043 5 S CA 0.279 58.504 58.200 0.041 0.000 1.066 5 S CB 0.416 63.612 63.200 -0.007 0.000 1.045 5 S HN 0.958 nan 8.310 nan 0.000 0.586 6 T N -1.521 113.162 114.554 0.215 0.000 2.932 6 T HA 0.658 5.008 4.350 -0.000 0.000 0.289 6 T C 1.063 175.897 174.700 0.223 0.000 1.039 6 T CA -0.542 61.667 62.100 0.182 0.000 1.024 6 T CB 1.526 70.446 68.868 0.088 0.000 1.090 6 T HN -0.128 nan 8.240 nan 0.000 0.496 7 V N 1.632 121.621 119.914 0.126 0.000 2.427 7 V HA -0.030 4.090 4.120 -0.000 0.000 0.248 7 V C 3.086 179.149 176.094 -0.051 0.000 1.051 7 V CA 2.189 64.483 62.300 -0.010 0.000 1.048 7 V CB -1.502 30.318 31.823 -0.005 0.000 0.666 7 V HN 1.079 nan 8.190 nan 0.000 0.456 8 A N 0.234 123.050 122.820 -0.007 0.000 1.865 8 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 8 A C 2.165 179.735 177.584 -0.023 0.000 1.191 8 A CA 2.175 54.203 52.037 -0.015 0.000 0.623 8 A CB -0.544 18.458 19.000 0.004 0.000 0.826 8 A HN 0.638 nan 8.150 nan 0.000 0.444 9 E N -0.726 119.474 120.200 0.001 0.000 2.106 9 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 9 E C 1.950 178.534 176.600 -0.026 0.000 0.984 9 E CA 1.063 57.465 56.400 0.005 0.000 0.806 9 E CB -0.304 29.420 29.700 0.041 0.000 0.750 9 E HN 0.513 nan 8.360 nan 0.000 0.458 10 L N 1.566 122.745 121.223 -0.073 0.000 1.989 10 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 10 L C 2.173 178.934 176.870 -0.181 0.000 1.071 10 L CA 1.831 56.558 54.840 -0.189 0.000 0.749 10 L CB -0.210 41.542 42.059 -0.512 0.000 0.890 10 L HN -0.100 nan 8.230 nan 0.000 0.431 11 R N -0.659 119.741 120.500 -0.166 0.000 2.120 11 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 11 R C 2.143 178.377 176.300 -0.110 0.000 1.123 11 R CA 1.177 57.192 56.100 -0.142 0.000 0.975 11 R CB -0.524 29.710 30.300 -0.111 0.000 0.866 11 R HN 0.564 nan 8.270 nan 0.000 0.446 12 A N 0.479 123.252 122.820 -0.079 0.000 2.072 12 A HA 0.117 4.437 4.320 -0.000 0.000 0.216 12 A C 2.031 179.580 177.584 -0.059 0.000 1.156 12 A CA 1.089 53.090 52.037 -0.059 0.000 0.701 12 A CB -0.045 18.934 19.000 -0.034 0.000 0.816 12 A HN 0.334 nan 8.150 nan 0.000 0.458 13 A N -0.863 121.924 122.820 -0.055 0.000 2.218 13 A HA 0.489 4.809 4.320 -0.000 0.000 0.209 13 A C 0.672 178.194 177.584 -0.103 0.000 1.168 13 A CA -0.057 51.968 52.037 -0.020 0.000 0.804 13 A CB -0.217 18.810 19.000 0.044 0.000 0.834 13 A HN 0.388 nan 8.150 nan 0.000 0.482 14 L N 1.863 122.965 121.223 -0.202 0.000 2.307 14 L HA 0.365 4.705 4.340 -0.000 0.000 0.282 14 L C -1.944 174.687 176.870 -0.399 0.000 1.051 14 L CA -1.979 52.627 54.840 -0.390 0.000 0.804 14 L CB 1.487 43.370 42.059 -0.294 0.000 1.197 14 L HN 0.174 nan 8.230 nan 0.000 0.431 15 P HA 0.256 nan 4.420 nan 0.000 0.280 15 P C -0.389 176.755 177.300 -0.259 0.000 1.272 15 P CA -0.745 62.138 63.100 -0.362 0.000 0.819 15 P CB 0.982 32.437 31.700 -0.407 0.000 1.122 16 R N -0.574 119.831 120.500 -0.158 0.000 2.246 16 R HA 0.210 4.550 4.340 -0.000 0.000 0.199 16 R C 0.236 176.483 176.300 -0.087 0.000 0.984 16 R CA 0.377 56.409 56.100 -0.113 0.000 1.015 16 R CB 0.246 30.499 30.300 -0.079 0.000 0.930 16 R HN 0.369 nan 8.270 nan 0.000 0.475 17 E N 0.408 120.560 120.200 -0.081 0.000 2.263 17 E HA 0.288 4.638 4.350 -0.000 0.000 0.264 17 E C -0.082 176.509 176.600 -0.014 0.000 0.923 17 E CA -0.441 55.936 56.400 -0.038 0.000 0.802 17 E CB 1.661 31.350 29.700 -0.020 0.000 1.228 17 E HN 0.245 nan 8.360 nan 0.000 0.417 18 G N 0.639 109.452 108.800 0.022 0.000 2.341 18 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.292 18 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.292 18 G C 0.042 175.012 174.900 0.118 0.000 1.021 18 G CA 0.484 45.625 45.100 0.068 0.000 0.905 18 G HN 0.192 nan 8.290 nan 0.000 0.508 19 V N 0.257 120.226 119.914 0.092 0.000 2.432 19 V HA 0.691 4.811 4.120 -0.000 0.000 0.275 19 V C 1.058 177.271 176.094 0.199 0.000 1.043 19 V CA 0.161 62.556 62.300 0.158 0.000 0.925 19 V CB 1.604 33.462 31.823 0.058 0.000 0.985 19 V HN 0.703 nan 8.190 nan 0.000 0.466 20 G N 3.952 112.915 108.800 0.272 0.000 2.372 20 G HA2 0.629 4.589 3.960 -0.000 0.000 0.323 20 G HA3 0.629 4.589 3.960 -0.000 0.000 0.323 20 G C -1.298 173.842 174.900 0.400 0.000 1.152 20 G CA -0.387 44.917 45.100 0.340 0.000 0.906 20 G HN 0.588 nan 8.290 nan 0.000 0.460 21 F N 3.057 123.150 119.950 0.238 0.000 2.520 21 F HA 0.640 5.167 4.527 -0.000 0.000 0.322 21 F C -0.892 175.020 175.800 0.187 0.000 1.103 21 F CA -0.997 57.113 58.000 0.184 0.000 0.926 21 F CB 2.241 41.329 39.000 0.148 0.000 1.154 21 F HN 0.309 nan 8.300 nan 0.000 0.453 22 V N 6.955 126.626 119.914 -0.405 0.000 2.357 22 V HA 0.342 4.462 4.120 -0.000 0.000 0.281 22 V C -2.395 173.235 176.094 -0.774 0.000 1.015 22 V CA -1.529 60.441 62.300 -0.550 0.000 0.827 22 V CB 1.321 33.031 31.823 -0.189 0.000 1.018 22 V HN 0.543 nan 8.190 nan 0.000 0.432 23 P HA 0.415 nan 4.420 nan 0.000 0.287 23 P C -0.424 176.761 177.300 -0.192 0.000 1.281 23 P CA 0.128 62.917 63.100 -0.518 0.000 0.781 23 P CB 1.712 33.151 31.700 -0.435 0.000 0.903 24 T N -0.381 114.162 114.554 -0.019 0.000 2.812 24 T HA 0.508 4.858 4.350 -0.000 0.000 0.294 24 T C 0.513 175.261 174.700 0.080 0.000 1.159 24 T CA -0.860 61.261 62.100 0.036 0.000 1.008 24 T CB 1.190 70.024 68.868 -0.057 0.000 1.289 24 T HN 0.210 nan 8.240 nan 0.000 0.514 25 M N 1.318 120.978 119.600 0.099 0.000 2.560 25 M HA 0.377 4.857 4.480 -0.000 0.000 0.297 25 M C 1.062 177.466 176.300 0.172 0.000 1.201 25 M CA 0.107 55.474 55.300 0.112 0.000 0.973 25 M CB -0.145 32.482 32.600 0.044 0.000 1.401 25 M HN 1.256 nan 8.290 nan 0.000 0.497 26 G N 0.525 109.357 108.800 0.053 0.000 2.760 26 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.246 26 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.246 26 G C -0.358 174.587 174.900 0.075 0.000 1.359 26 G CA -0.308 44.815 45.100 0.038 0.000 0.861 26 G HN 0.611 nan 8.290 nan 0.000 0.541 27 Y N -1.576 118.672 120.300 -0.087 0.000 3.027 27 Y HA -0.180 4.370 4.550 -0.000 0.000 0.195 27 Y C 1.035 176.853 175.900 -0.137 0.000 1.381 27 Y CA 0.727 58.774 58.100 -0.089 0.000 1.015 27 Y CB -1.288 37.117 38.460 -0.093 0.000 1.329 27 Y HN 0.667 nan 8.280 nan 0.000 0.462 28 L N 2.979 124.028 121.223 -0.289 0.000 2.461 28 L HA 0.219 4.559 4.340 -0.000 0.000 0.272 28 L C 0.789 177.596 176.870 -0.104 0.000 1.197 28 L CA 0.359 54.968 54.840 -0.385 0.000 0.836 28 L CB 0.336 42.187 42.059 -0.346 0.000 1.105 28 L HN 0.580 nan 8.230 nan 0.000 0.477 29 H N -0.788 118.436 119.070 0.257 0.000 2.949 29 H HA 0.424 4.980 4.556 -0.000 0.000 0.310 29 H C 0.570 175.959 175.328 0.102 0.000 1.405 29 H CA -1.156 54.967 56.048 0.125 0.000 1.253 29 H CB 0.641 30.476 29.762 0.122 0.000 1.932 29 H HN 0.319 nan 8.280 nan 0.000 0.602 30 R N -0.267 120.412 120.500 0.298 0.000 2.133 30 R HA -0.170 4.170 4.340 -0.000 0.000 0.247 30 R C 1.924 178.341 176.300 0.196 0.000 1.151 30 R CA 2.080 58.280 56.100 0.166 0.000 0.971 30 R CB -0.977 29.371 30.300 0.080 0.000 0.866 30 R HN 0.886 nan 8.270 nan 0.000 0.447 31 G N -0.756 108.309 108.800 0.443 0.000 2.421 31 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 31 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 31 G C 0.901 175.785 174.900 -0.025 0.000 1.171 31 G CA 1.240 46.467 45.100 0.211 0.000 0.775 31 G HN 0.470 nan 8.290 nan 0.000 0.543 32 H N 0.230 119.223 119.070 -0.128 0.000 2.353 32 H HA 0.069 4.625 4.556 -0.000 0.000 0.300 32 H C 2.609 177.880 175.328 -0.095 0.000 1.090 32 H CA 1.148 57.097 56.048 -0.165 0.000 1.327 32 H CB -0.191 29.408 29.762 -0.272 0.000 1.383 32 H HN 0.227 nan 8.280 nan 0.000 0.508 33 L N 0.018 121.273 121.223 0.052 0.000 2.187 33 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 33 L C 2.660 179.519 176.870 -0.017 0.000 1.100 33 L CA 0.756 55.600 54.840 0.006 0.000 0.765 33 L CB -0.516 41.548 42.059 0.008 0.000 0.904 33 L HN 0.380 nan 8.230 nan 0.000 0.437 34 A N 0.186 123.002 122.820 -0.006 0.000 1.969 34 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 34 A C 2.240 179.797 177.584 -0.046 0.000 1.169 34 A CA 1.189 53.215 52.037 -0.017 0.000 0.635 34 A CB -0.449 18.553 19.000 0.003 0.000 0.810 34 A HN 0.368 nan 8.150 nan 0.000 0.445 35 L N -0.737 120.458 121.223 -0.048 0.000 2.044 35 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 35 L C 2.476 179.216 176.870 -0.215 0.000 1.075 35 L CA 0.927 55.714 54.840 -0.088 0.000 0.747 35 L CB -0.737 41.300 42.059 -0.037 0.000 0.903 35 L HN 0.209 nan 8.230 nan 0.000 0.435 36 V N 0.077 119.905 119.914 -0.143 0.000 2.407 36 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 36 V C 2.545 178.534 176.094 -0.176 0.000 1.055 36 V CA 1.961 64.168 62.300 -0.155 0.000 1.049 36 V CB -0.447 31.325 31.823 -0.085 0.000 0.662 36 V HN 0.423 nan 8.190 nan 0.000 0.455 37 E N 0.675 120.793 120.200 -0.136 0.000 2.072 37 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 37 E C 2.229 178.735 176.600 -0.157 0.000 0.985 37 E CA 1.401 57.732 56.400 -0.115 0.000 0.801 37 E CB -0.308 29.349 29.700 -0.072 0.000 0.750 37 E HN 0.398 nan 8.360 nan 0.000 0.452 38 R N 0.352 120.727 120.500 -0.208 0.000 2.083 38 R HA -0.040 4.300 4.340 -0.000 0.000 0.237 38 R C 2.107 178.143 176.300 -0.439 0.000 1.137 38 R CA 1.952 57.903 56.100 -0.250 0.000 0.951 38 R CB -0.975 29.189 30.300 -0.226 0.000 0.851 38 R HN 0.223 nan 8.270 nan 0.000 0.434 39 A N 0.152 122.522 122.820 -0.751 0.000 1.898 39 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 39 A C 2.192 179.644 177.584 -0.220 0.000 1.181 39 A CA 1.666 53.286 52.037 -0.695 0.000 0.620 39 A CB -0.556 18.079 19.000 -0.608 0.000 0.819 39 A HN 0.331 nan 8.150 nan 0.000 0.442 40 R N 0.229 120.623 120.500 -0.177 0.000 2.081 40 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 40 R C 2.113 178.378 176.300 -0.059 0.000 1.131 40 R CA 1.944 57.987 56.100 -0.095 0.000 0.960 40 R CB -0.468 29.776 30.300 -0.093 0.000 0.856 40 R HN 0.558 nan 8.270 nan 0.000 0.436 41 R N -0.285 120.176 120.500 -0.064 0.000 2.189 41 R HA 0.001 4.341 4.340 -0.000 0.000 0.218 41 R C 1.535 177.837 176.300 0.004 0.000 1.074 41 R CA 1.496 57.580 56.100 -0.027 0.000 0.991 41 R CB 0.027 30.311 30.300 -0.027 0.000 0.883 41 R HN 0.390 nan 8.270 nan 0.000 0.457 42 E N -0.306 119.904 120.200 0.017 0.000 2.476 42 E HA 0.117 4.467 4.350 -0.000 0.000 0.199 42 E C -0.309 176.347 176.600 0.095 0.000 1.021 42 E CA 0.027 56.472 56.400 0.076 0.000 0.907 42 E CB 0.481 30.271 29.700 0.149 0.000 0.974 42 E HN 0.240 nan 8.360 nan 0.000 0.489 43 N N 0.706 119.454 118.700 0.080 0.000 2.235 43 N HA 0.133 4.873 4.740 -0.000 0.000 0.293 43 N C -2.243 173.320 175.510 0.087 0.000 1.083 43 N CA -1.288 51.824 53.050 0.104 0.000 0.801 43 N CB 2.114 40.694 38.487 0.155 0.000 1.559 43 N HN -0.182 nan 8.380 nan 0.000 0.472 44 P HA -0.036 nan 4.420 nan 0.000 0.223 44 P C -0.251 177.141 177.300 0.153 0.000 1.151 44 P CA 0.981 64.144 63.100 0.105 0.000 0.787 44 P CB 0.417 32.182 31.700 0.108 0.000 0.788 45 F N 0.190 120.157 119.950 0.028 0.000 2.539 45 F HA 0.435 4.962 4.527 -0.000 0.000 0.318 45 F C -1.050 174.777 175.800 0.046 0.000 1.135 45 F CA -1.140 56.877 58.000 0.028 0.000 0.915 45 F CB 1.853 40.866 39.000 0.021 0.000 1.176 45 F HN -0.441 nan 8.300 nan 0.000 0.440 46 V N 6.352 126.184 119.914 -0.137 0.000 2.495 46 V HA 0.630 4.750 4.120 -0.000 0.000 0.298 46 V C -0.886 175.240 176.094 0.053 0.000 1.031 46 V CA -0.790 61.523 62.300 0.020 0.000 0.871 46 V CB 1.730 33.518 31.823 -0.058 0.000 0.988 46 V HN 0.567 nan 8.190 nan 0.000 0.432 47 V N 5.288 125.358 119.914 0.261 0.000 2.604 47 V HA 0.640 4.760 4.120 -0.000 0.000 0.305 47 V C -0.515 175.819 176.094 0.400 0.000 1.043 47 V CA -0.580 61.914 62.300 0.324 0.000 0.888 47 V CB 2.197 34.232 31.823 0.353 0.000 0.995 47 V HN 0.593 nan 8.190 nan 0.000 0.429 48 V N 3.311 123.412 119.914 0.312 0.000 2.709 48 V HA 0.660 4.780 4.120 -0.000 0.000 0.308 48 V C -0.079 176.217 176.094 0.337 0.000 1.062 48 V CA -0.485 61.969 62.300 0.256 0.000 0.901 48 V CB 2.434 34.312 31.823 0.092 0.000 1.003 48 V HN 0.998 nan 8.190 nan 0.000 0.425 49 S N 3.363 119.295 115.700 0.386 0.000 2.537 49 S HA 0.849 5.319 4.470 -0.000 0.000 0.301 49 S C -0.939 173.775 174.600 0.190 0.000 1.092 49 S CA -0.733 57.697 58.200 0.383 0.000 1.048 49 S CB 1.956 65.520 63.200 0.607 0.000 1.053 49 S HN 0.459 nan 8.310 nan 0.000 0.501 50 V N 3.546 123.538 119.914 0.129 0.000 2.409 50 V HA 0.658 4.778 4.120 -0.000 0.000 0.290 50 V C -1.275 174.917 176.094 0.163 0.000 1.017 50 V CA -0.492 61.866 62.300 0.097 0.000 0.841 50 V CB 0.611 32.460 31.823 0.043 0.000 1.003 50 V HN 0.927 nan 8.190 nan 0.000 0.426 51 F N 4.714 124.658 119.950 -0.010 0.000 2.749 51 F HA 0.505 5.032 4.527 -0.000 0.000 0.339 51 F C -0.732 175.093 175.800 0.042 0.000 1.211 51 F CA -0.642 57.344 58.000 -0.023 0.000 1.099 51 F CB 1.440 40.394 39.000 -0.077 0.000 1.359 51 F HN 0.218 nan 8.300 nan 0.000 0.549 52 V N 4.909 124.533 119.914 -0.483 0.000 2.397 52 V HA 0.048 4.168 4.120 -0.000 0.000 0.262 52 V C 0.092 175.745 176.094 -0.736 0.000 1.047 52 V CA -0.195 61.862 62.300 -0.405 0.000 1.003 52 V CB 0.331 31.979 31.823 -0.291 0.000 1.037 52 V HN 0.642 nan 8.190 nan 0.000 0.480 53 N N 8.938 127.402 118.700 -0.393 0.000 2.402 53 N HA 0.206 4.946 4.740 -0.000 0.000 0.252 53 N C -0.807 174.752 175.510 0.081 0.000 1.118 53 N CA -1.924 51.008 53.050 -0.196 0.000 0.945 53 N CB 1.244 39.822 38.487 0.150 0.000 1.147 53 N HN 0.275 nan 8.380 nan 0.000 0.495 54 P HA -0.185 nan 4.420 nan 0.000 0.218 54 P C 1.320 178.531 177.300 -0.149 0.000 1.148 54 P CA 1.093 63.947 63.100 -0.411 0.000 0.822 54 P CB 0.343 31.673 31.700 -0.618 0.000 0.784 55 L N 0.165 121.340 121.223 -0.079 0.000 2.191 55 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 55 L C 2.645 179.491 176.870 -0.041 0.000 1.103 55 L CA 1.567 56.349 54.840 -0.098 0.000 0.769 55 L CB -0.994 40.986 42.059 -0.132 0.000 0.908 55 L HN 0.152 nan 8.230 nan 0.000 0.438 56 Q N -0.957 118.839 119.800 -0.006 0.000 2.320 56 Q HA 0.039 4.379 4.340 -0.000 0.000 0.201 56 Q C -0.245 175.693 176.000 -0.103 0.000 0.910 56 Q CA 0.016 55.759 55.803 -0.100 0.000 0.946 56 Q CB 0.115 28.712 28.738 -0.235 0.000 1.062 56 Q HN 0.230 nan 8.270 nan 0.000 0.503 57 F N 1.131 121.048 119.950 -0.055 0.000 2.411 57 F HA 0.590 5.117 4.527 -0.000 0.000 0.352 57 F C 0.892 176.650 175.800 -0.070 0.000 1.123 57 F CA -0.641 57.331 58.000 -0.047 0.000 1.044 57 F CB 1.617 40.572 39.000 -0.076 0.000 1.135 57 F HN 0.040 nan 8.300 nan 0.000 0.461 58 G N 2.785 111.643 108.800 0.097 0.000 2.583 58 G HA2 0.553 4.513 3.960 -0.000 0.000 0.280 58 G HA3 0.553 4.513 3.960 -0.000 0.000 0.280 58 G C -2.679 172.256 174.900 0.059 0.000 1.376 58 G CA -1.523 43.606 45.100 0.049 0.000 1.043 58 G HN 0.355 nan 8.290 nan 0.000 0.538 59 P HA 0.204 nan 4.420 nan 0.000 0.271 59 P C 0.638 177.965 177.300 0.046 0.000 1.220 59 P CA 1.163 64.286 63.100 0.038 0.000 0.768 59 P CB 1.017 32.731 31.700 0.023 0.000 0.848 60 G N 2.048 110.882 108.800 0.057 0.000 2.159 60 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.256 60 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.256 60 G C 0.113 175.059 174.900 0.077 0.000 0.977 60 G CA 0.011 45.144 45.100 0.055 0.000 0.652 60 G HN 0.587 nan 8.290 nan 0.000 0.531 61 E N 0.145 120.415 120.200 0.118 0.000 2.700 61 E HA 0.435 4.785 4.350 -0.000 0.000 0.253 61 E C -0.029 176.712 176.600 0.235 0.000 1.175 61 E CA -0.139 56.369 56.400 0.180 0.000 1.010 61 E CB 0.325 30.155 29.700 0.217 0.000 1.284 61 E HN 0.261 nan 8.360 nan 0.000 0.557 62 D N 0.396 121.009 120.400 0.354 0.000 3.072 62 D HA -0.032 4.608 4.640 -0.000 0.000 0.250 62 D C 0.525 176.962 176.300 0.228 0.000 1.304 62 D CA -0.190 53.998 54.000 0.313 0.000 0.861 62 D CB -0.350 40.676 40.800 0.377 0.000 1.062 62 D HN 0.381 nan 8.370 nan 0.000 0.481 63 Y N 1.753 121.921 120.300 -0.220 0.000 2.089 63 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 63 Y C 1.845 177.406 175.900 -0.566 0.000 1.139 63 Y CA 1.798 59.319 58.100 -0.965 0.000 1.123 63 Y CB -0.255 37.636 38.460 -0.950 0.000 0.980 63 Y HN 0.221 nan 8.280 nan 0.000 0.493 64 H N -0.147 118.718 119.070 -0.342 0.000 2.491 64 H HA -0.030 4.526 4.556 -0.000 0.000 0.290 64 H C 2.208 177.411 175.328 -0.208 0.000 1.050 64 H CA 1.501 57.336 56.048 -0.355 0.000 1.309 64 H CB -0.145 29.527 29.762 -0.149 0.000 1.392 64 H HN 0.377 nan 8.280 nan 0.000 0.554 65 R N 0.063 120.560 120.500 -0.005 0.000 2.240 65 R HA -0.069 4.271 4.340 -0.000 0.000 0.203 65 R C -0.018 176.339 176.300 0.095 0.000 1.011 65 R CA -0.182 55.930 56.100 0.020 0.000 1.007 65 R CB -0.050 30.239 30.300 -0.019 0.000 0.911 65 R HN 0.051 nan 8.270 nan 0.000 0.468 66 Y N 2.834 123.111 120.300 -0.038 0.000 2.810 66 Y HA 0.019 4.569 4.550 -0.000 0.000 0.332 66 Y C -2.052 173.792 175.900 -0.094 0.000 1.243 66 Y CA -1.815 56.286 58.100 0.001 0.000 1.537 66 Y CB 0.447 38.860 38.460 -0.080 0.000 1.265 66 Y HN 0.083 nan 8.280 nan 0.000 0.572 67 P HA 0.106 nan 4.420 nan 0.000 0.263 67 P C -1.193 175.932 177.300 -0.293 0.000 1.195 67 P CA 0.597 63.275 63.100 -0.704 0.000 0.762 67 P CB 0.391 31.204 31.700 -1.478 0.000 0.799 68 R N 2.628 123.095 120.500 -0.056 0.000 2.538 68 R HA 0.503 4.843 4.340 -0.000 0.000 0.292 68 R C -1.057 175.345 176.300 0.170 0.000 1.008 68 R CA -0.592 55.570 56.100 0.104 0.000 0.896 68 R CB 1.951 32.273 30.300 0.035 0.000 1.187 68 R HN 0.321 nan 8.270 nan 0.000 0.440 69 D N 3.747 124.254 120.400 0.179 0.000 2.826 69 D HA 0.015 4.655 4.640 -0.000 0.000 0.239 69 D C 0.167 176.486 176.300 0.030 0.000 1.329 69 D CA -0.277 53.781 54.000 0.098 0.000 0.854 69 D CB 1.067 41.922 40.800 0.093 0.000 1.494 69 D HN 0.324 nan 8.370 nan 0.000 0.540 70 L N 2.463 123.702 121.223 0.026 0.000 1.989 70 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 70 L C 1.902 178.766 176.870 -0.010 0.000 1.071 70 L CA 2.037 56.882 54.840 0.008 0.000 0.749 70 L CB -0.143 41.923 42.059 0.013 0.000 0.890 70 L HN 0.246 nan 8.230 nan 0.000 0.431 71 E N -0.351 119.845 120.200 -0.008 0.000 2.118 71 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 71 E C 2.361 178.941 176.600 -0.033 0.000 0.992 71 E CA 1.209 57.599 56.400 -0.016 0.000 0.804 71 E CB -0.419 29.275 29.700 -0.011 0.000 0.741 71 E HN 0.518 nan 8.360 nan 0.000 0.458 72 R N 0.659 121.130 120.500 -0.048 0.000 2.092 72 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 72 R C 1.482 177.726 176.300 -0.093 0.000 1.119 72 R CA 1.389 57.440 56.100 -0.081 0.000 0.970 72 R CB 0.129 30.352 30.300 -0.129 0.000 0.864 72 R HN 0.075 nan 8.270 nan 0.000 0.440 73 D N -0.118 120.230 120.400 -0.086 0.000 2.123 73 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 73 D C 1.910 178.175 176.300 -0.058 0.000 0.976 73 D CA 0.926 54.873 54.000 -0.088 0.000 0.831 73 D CB -0.191 40.564 40.800 -0.076 0.000 0.974 73 D HN 0.180 nan 8.370 nan 0.000 0.469 74 R N 0.615 121.093 120.500 -0.037 0.000 2.120 74 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 74 R C 2.109 178.393 176.300 -0.028 0.000 1.123 74 R CA 1.333 57.419 56.100 -0.023 0.000 0.975 74 R CB -0.039 30.254 30.300 -0.011 0.000 0.866 74 R HN 0.100 nan 8.270 nan 0.000 0.446 75 A N 0.325 123.125 122.820 -0.035 0.000 1.929 75 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 75 A C 2.058 179.618 177.584 -0.040 0.000 1.176 75 A CA 0.814 52.831 52.037 -0.034 0.000 0.628 75 A CB -0.335 18.644 19.000 -0.035 0.000 0.816 75 A HN 0.266 nan 8.150 nan 0.000 0.444 76 L N -0.563 120.629 121.223 -0.051 0.000 2.056 76 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 76 L C 2.509 179.351 176.870 -0.048 0.000 1.078 76 L CA 1.005 55.813 54.840 -0.053 0.000 0.749 76 L CB -0.549 41.468 42.059 -0.070 0.000 0.901 76 L HN 0.358 nan 8.230 nan 0.000 0.433 77 L N -1.031 120.164 121.223 -0.047 0.000 2.072 77 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 77 L C 2.765 179.610 176.870 -0.040 0.000 1.079 77 L CA 0.747 55.562 54.840 -0.042 0.000 0.752 77 L CB -0.615 41.424 42.059 -0.032 0.000 0.906 77 L HN 0.307 nan 8.230 nan 0.000 0.436 78 Q N 0.617 120.396 119.800 -0.035 0.000 2.112 78 Q HA -0.282 4.058 4.340 -0.000 0.000 0.206 78 Q C 2.012 177.989 176.000 -0.038 0.000 0.987 78 Q CA 2.038 57.820 55.803 -0.034 0.000 0.858 78 Q CB -0.013 28.709 28.738 -0.027 0.000 0.905 78 Q HN 0.427 nan 8.270 nan 0.000 0.420 79 E N -0.447 119.731 120.200 -0.036 0.000 2.216 79 E HA 0.007 4.357 4.350 -0.000 0.000 0.192 79 E C 1.438 178.015 176.600 -0.039 0.000 0.988 79 E CA 1.069 57.448 56.400 -0.035 0.000 0.834 79 E CB -0.234 29.446 29.700 -0.032 0.000 0.772 79 E HN 0.323 nan 8.360 nan 0.000 0.479 80 A N -0.351 122.443 122.820 -0.043 0.000 2.167 80 A HA 0.301 4.621 4.320 -0.000 0.000 0.214 80 A C 1.779 179.329 177.584 -0.056 0.000 1.151 80 A CA 0.967 52.975 52.037 -0.047 0.000 0.735 80 A CB -0.592 18.378 19.000 -0.049 0.000 0.802 80 A HN 0.526 nan 8.150 nan 0.000 0.467 81 G N -1.650 107.114 108.800 -0.060 0.000 2.134 81 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.209 81 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.209 81 G C 0.094 174.934 174.900 -0.100 0.000 0.993 81 G CA -0.031 45.025 45.100 -0.073 0.000 0.669 81 G HN 0.730 nan 8.290 nan 0.000 0.519 82 V N 1.126 120.984 119.914 -0.093 0.000 2.715 82 V HA 0.196 4.316 4.120 -0.000 0.000 0.299 82 V C 1.310 177.304 176.094 -0.166 0.000 1.054 82 V CA 0.685 62.916 62.300 -0.114 0.000 1.077 82 V CB 1.272 33.058 31.823 -0.062 0.000 0.972 82 V HN 0.362 nan 8.190 nan 0.000 0.484 83 D N 2.316 122.532 120.400 -0.306 0.000 2.240 83 D HA 0.109 4.749 4.640 -0.000 0.000 0.206 83 D C 0.080 176.238 176.300 -0.236 0.000 0.963 83 D CA 0.733 54.468 54.000 -0.442 0.000 0.863 83 D CB 0.816 40.919 40.800 -1.162 0.000 0.973 83 D HN 0.256 nan 8.370 nan 0.000 0.501 84 L N 1.081 122.241 121.223 -0.105 0.000 2.464 84 L HA 0.370 4.710 4.340 -0.000 0.000 0.266 84 L C -1.895 175.053 176.870 0.129 0.000 0.965 84 L CA -0.936 53.958 54.840 0.090 0.000 0.833 84 L CB 2.320 44.544 42.059 0.275 0.000 1.296 84 L HN -0.217 nan 8.230 nan 0.000 0.405 85 L N 5.026 126.330 121.223 0.135 0.000 2.305 85 L HA 0.613 4.953 4.340 -0.000 0.000 0.284 85 L C -1.684 175.331 176.870 0.242 0.000 1.013 85 L CA -0.121 54.813 54.840 0.157 0.000 0.819 85 L CB 1.309 43.421 42.059 0.088 0.000 1.227 85 L HN 0.561 nan 8.230 nan 0.000 0.417 86 F N 5.847 125.850 119.950 0.088 0.000 2.332 86 F HA 0.727 5.254 4.527 -0.000 0.000 0.368 86 F C -0.155 175.686 175.800 0.068 0.000 1.110 86 F CA -1.045 56.993 58.000 0.062 0.000 1.087 86 F CB 1.134 40.167 39.000 0.055 0.000 1.235 86 F HN 0.631 nan 8.300 nan 0.000 0.470 87 A N 8.917 131.598 122.820 -0.232 0.000 2.938 87 A HA 0.515 4.835 4.320 -0.000 0.000 0.344 87 A C -2.807 174.557 177.584 -0.366 0.000 1.142 87 A CA -1.310 50.579 52.037 -0.246 0.000 0.841 87 A CB -0.396 18.568 19.000 -0.060 0.000 1.083 87 A HN 0.477 nan 8.150 nan 0.000 0.479 88 P HA 0.405 nan 4.420 nan 0.000 0.278 88 P C 0.432 177.610 177.300 -0.203 0.000 1.258 88 P CA 0.097 62.859 63.100 -0.564 0.000 0.811 88 P CB 1.495 32.602 31.700 -0.989 0.000 1.063 89 G N -0.136 108.605 108.800 -0.100 0.000 2.502 89 G HA2 0.306 4.266 3.960 -0.000 0.000 0.305 89 G HA3 0.306 4.266 3.960 -0.000 0.000 0.305 89 G C 1.132 176.110 174.900 0.130 0.000 1.190 89 G CA -0.692 44.447 45.100 0.065 0.000 0.933 89 G HN 0.249 nan 8.290 nan 0.000 0.503 90 V N 0.223 120.314 119.914 0.295 0.000 2.392 90 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 90 V C 2.549 178.731 176.094 0.146 0.000 1.059 90 V CA 2.158 64.674 62.300 0.361 0.000 1.051 90 V CB -0.551 31.460 31.823 0.314 0.000 0.658 90 V HN 0.796 nan 8.190 nan 0.000 0.455 91 E N -0.424 119.833 120.200 0.095 0.000 2.347 91 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 91 E C 2.129 178.732 176.600 0.006 0.000 1.008 91 E CA 0.813 57.252 56.400 0.064 0.000 0.852 91 E CB 0.073 29.814 29.700 0.068 0.000 0.783 91 E HN 0.612 nan 8.360 nan 0.000 0.505 92 E N 0.509 120.677 120.200 -0.054 0.000 2.086 92 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 92 E C 1.874 178.372 176.600 -0.170 0.000 0.975 92 E CA 0.868 57.221 56.400 -0.078 0.000 0.813 92 E CB 0.154 29.803 29.700 -0.086 0.000 0.768 92 E HN 0.034 nan 8.360 nan 0.000 0.457 93 M N -0.506 118.856 119.600 -0.398 0.000 2.193 93 M HA -0.020 4.460 4.480 -0.000 0.000 0.265 93 M C 0.273 176.115 176.300 -0.763 0.000 1.071 93 M CA 1.176 56.044 55.300 -0.720 0.000 1.140 93 M CB -0.168 31.604 32.600 -1.379 0.000 1.369 93 M HN 0.090 nan 8.290 nan 0.000 0.423 94 Y N 0.834 120.995 120.300 -0.231 0.000 2.658 94 Y HA 0.312 4.862 4.550 -0.000 0.000 0.362 94 Y C -1.954 173.920 175.900 -0.042 0.000 1.017 94 Y CA -2.392 55.504 58.100 -0.340 0.000 1.134 94 Y CB 0.019 38.203 38.460 -0.461 0.000 1.144 94 Y HN 0.114 nan 8.280 nan 0.000 0.655 95 P HA -0.034 nan 4.420 nan 0.000 0.272 95 P C -0.151 177.266 177.300 0.195 0.000 1.254 95 P CA -0.166 63.028 63.100 0.156 0.000 0.795 95 P CB 1.088 32.868 31.700 0.132 0.000 1.022 96 E N -0.160 120.123 120.200 0.139 0.000 2.465 96 E HA 0.205 4.555 4.350 -0.000 0.000 0.260 96 E C 1.388 178.067 176.600 0.133 0.000 0.980 96 E CA 1.185 57.660 56.400 0.125 0.000 0.927 96 E CB -0.371 29.381 29.700 0.086 0.000 0.934 96 E HN 0.838 nan 8.360 nan 0.000 0.459 97 G N 3.371 112.252 108.800 0.136 0.000 2.213 97 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.226 97 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.226 97 G C 0.124 175.099 174.900 0.126 0.000 0.992 97 G CA -0.202 44.961 45.100 0.105 0.000 0.632 97 G HN 0.476 nan 8.290 nan 0.000 0.511 98 F N 1.873 121.863 119.950 0.067 0.000 2.602 98 F HA 0.423 4.949 4.527 -0.000 0.000 0.385 98 F C 0.978 176.803 175.800 0.042 0.000 1.063 98 F CA 1.243 59.292 58.000 0.083 0.000 1.233 98 F CB 1.006 40.097 39.000 0.153 0.000 1.067 98 F HN 0.507 nan 8.300 nan 0.000 0.564 99 A N 3.692 126.277 122.820 -0.392 0.000 2.596 99 A HA 0.256 4.576 4.320 -0.000 0.000 0.276 99 A C 0.021 177.442 177.584 -0.271 0.000 0.962 99 A CA -0.174 51.747 52.037 -0.192 0.000 1.010 99 A CB -0.392 18.553 19.000 -0.092 0.000 1.220 99 A HN 0.573 nan 8.150 nan 0.000 0.549 100 T N 1.328 115.542 114.554 -0.566 0.000 2.902 100 T HA 0.666 5.016 4.350 -0.000 0.000 0.283 100 T C -0.324 174.323 174.700 -0.088 0.000 1.009 100 T CA -0.403 61.511 62.100 -0.309 0.000 1.051 100 T CB 1.211 69.877 68.868 -0.336 0.000 0.999 100 T HN 0.275 nan 8.240 nan 0.000 0.474 101 R N 1.253 121.753 120.500 -0.001 0.000 2.725 101 R HA 0.702 5.042 4.340 -0.000 0.000 0.277 101 R C -1.475 174.865 176.300 0.066 0.000 0.987 101 R CA -0.746 55.397 56.100 0.072 0.000 0.901 101 R CB 2.075 32.406 30.300 0.051 0.000 1.207 101 R HN 0.427 nan 8.270 nan 0.000 0.463 102 V N 2.011 121.980 119.914 0.091 0.000 2.540 102 V HA 0.493 4.613 4.120 -0.000 0.000 0.302 102 V C -0.336 175.799 176.094 0.068 0.000 1.035 102 V CA -0.717 61.635 62.300 0.085 0.000 0.873 102 V CB 1.946 33.842 31.823 0.121 0.000 0.992 102 V HN 0.647 nan 8.190 nan 0.000 0.428 103 Q N 3.034 122.866 119.800 0.053 0.000 2.309 103 Q HA 0.623 4.963 4.340 -0.000 0.000 0.273 103 Q C -2.114 173.903 176.000 0.029 0.000 1.040 103 Q CA -0.514 55.315 55.803 0.043 0.000 0.834 103 Q CB 2.684 31.445 28.738 0.039 0.000 1.345 103 Q HN 0.535 nan 8.270 nan 0.000 0.414 104 V N 3.957 123.881 119.914 0.016 0.000 2.432 104 V HA 0.295 4.415 4.120 -0.000 0.000 0.275 104 V C -0.079 176.006 176.094 -0.015 0.000 1.043 104 V CA -0.138 62.155 62.300 -0.012 0.000 0.925 104 V CB 1.266 33.056 31.823 -0.054 0.000 0.985 104 V HN 0.796 nan 8.190 nan 0.000 0.466 105 E N 2.692 122.882 120.200 -0.017 0.000 2.284 105 E HA 0.782 5.132 4.350 -0.000 0.000 0.255 105 E C 0.441 177.020 176.600 -0.035 0.000 1.052 105 E CA -0.114 56.276 56.400 -0.018 0.000 0.904 105 E CB 1.581 31.274 29.700 -0.011 0.000 1.217 105 E HN 0.973 nan 8.360 nan 0.000 0.438 106 G N 0.127 108.905 108.800 -0.037 0.000 2.660 106 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.247 106 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.247 106 G C -2.233 172.627 174.900 -0.067 0.000 1.328 106 G CA -0.584 44.487 45.100 -0.049 0.000 0.884 106 G HN 0.441 nan 8.290 nan 0.000 0.531 107 P HA -0.033 nan 4.420 nan 0.000 0.217 107 P C 2.251 179.485 177.300 -0.110 0.000 1.148 107 P CA 1.201 64.237 63.100 -0.106 0.000 0.828 107 P CB 0.054 31.700 31.700 -0.090 0.000 0.783 108 L N -0.403 120.766 121.223 -0.089 0.000 2.127 108 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 108 L C 1.793 178.561 176.870 -0.170 0.000 1.089 108 L CA 2.446 57.222 54.840 -0.106 0.000 0.757 108 L CB -1.275 40.712 42.059 -0.120 0.000 0.899 108 L HN 0.107 nan 8.230 nan 0.000 0.434 109 T N -5.764 108.711 114.554 -0.132 0.000 3.010 109 T HA 0.344 4.694 4.350 -0.000 0.000 0.257 109 T C 1.523 176.250 174.700 0.045 0.000 1.020 109 T CA 0.285 62.342 62.100 -0.071 0.000 0.938 109 T CB 0.071 68.930 68.868 -0.015 0.000 1.049 109 T HN 0.172 nan 8.240 nan 0.000 0.522 110 A N 1.212 124.003 122.820 -0.049 0.000 1.984 110 A HA 0.532 4.852 4.320 -0.000 0.000 0.214 110 A C 0.969 178.454 177.584 -0.164 0.000 1.173 110 A CA 0.138 52.131 52.037 -0.073 0.000 0.673 110 A CB -0.312 18.629 19.000 -0.099 0.000 0.830 110 A HN 0.513 nan 8.150 nan 0.000 0.453 111 L N -2.462 118.579 121.223 -0.304 0.000 2.439 111 L HA 0.322 4.662 4.340 -0.000 0.000 0.259 111 L C 0.773 177.346 176.870 -0.496 0.000 1.129 111 L CA -0.645 53.775 54.840 -0.700 0.000 0.803 111 L CB 0.149 41.447 42.059 -1.268 0.000 1.161 111 L HN 0.794 nan 8.230 nan 0.000 0.462 112 W N -0.666 120.500 121.300 -0.223 0.000 2.450 112 W HA -0.371 4.289 4.660 -0.000 0.000 0.300 112 W C 1.868 178.353 176.519 -0.056 0.000 1.567 112 W CA 0.792 57.829 57.345 -0.513 0.000 1.558 112 W CB -0.998 28.059 29.460 -0.672 0.000 0.906 112 W HN 0.473 nan 8.180 nan 0.000 0.490 113 E N 0.725 121.180 120.200 0.426 0.000 2.160 113 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 113 E C 2.219 178.988 176.600 0.281 0.000 0.991 113 E CA 1.722 58.363 56.400 0.402 0.000 0.810 113 E CB -1.089 28.874 29.700 0.437 0.000 0.742 113 E HN 0.540 nan 8.360 nan 0.000 0.466 114 G N 0.902 109.945 108.800 0.406 0.000 2.432 114 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 114 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 114 G C 1.686 176.660 174.900 0.123 0.000 1.135 114 G CA 1.004 46.291 45.100 0.311 0.000 0.767 114 G HN 0.392 nan 8.290 nan 0.000 0.550 115 A N -0.043 122.820 122.820 0.070 0.000 1.970 115 A HA 0.248 4.568 4.320 -0.000 0.000 0.216 115 A C 2.477 180.094 177.584 0.055 0.000 1.170 115 A CA 1.452 53.504 52.037 0.025 0.000 0.645 115 A CB -0.217 18.764 19.000 -0.031 0.000 0.816 115 A HN 0.223 nan 8.150 nan 0.000 0.447 116 V N -0.275 119.698 119.914 0.099 0.000 2.649 116 V HA -0.026 4.094 4.120 -0.000 0.000 0.248 116 V C 1.069 177.177 176.094 0.024 0.000 1.054 116 V CA 1.160 63.508 62.300 0.081 0.000 1.073 116 V CB -0.618 31.287 31.823 0.136 0.000 0.699 116 V HN 0.474 nan 8.190 nan 0.000 0.463 117 R N 0.380 120.881 120.500 0.001 0.000 2.724 117 R HA 0.324 4.664 4.340 -0.000 0.000 0.284 117 R C -2.779 173.517 176.300 -0.007 0.000 1.481 117 R CA -1.701 54.369 56.100 -0.051 0.000 1.652 117 R CB 0.646 30.826 30.300 -0.201 0.000 1.175 117 R HN 0.277 nan 8.270 nan 0.000 0.613 118 P HA -0.040 nan 4.420 nan 0.000 0.262 118 P C 0.912 178.227 177.300 0.025 0.000 1.182 118 P CA 1.137 64.254 63.100 0.028 0.000 0.761 118 P CB 0.837 32.548 31.700 0.018 0.000 0.795 119 G N 2.298 111.121 108.800 0.038 0.000 2.225 119 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.254 119 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.254 119 G C 1.137 176.035 174.900 -0.004 0.000 0.988 119 G CA 0.753 45.866 45.100 0.022 0.000 0.625 119 G HN 0.654 nan 8.290 nan 0.000 0.527 120 H N -0.077 118.908 119.070 -0.143 0.000 2.319 120 H HA 0.085 4.641 4.556 -0.000 0.000 0.299 120 H C 2.262 177.435 175.328 -0.259 0.000 1.092 120 H CA 2.317 58.196 56.048 -0.281 0.000 1.302 120 H CB -0.453 29.017 29.762 -0.487 0.000 1.373 120 H HN 0.488 nan 8.280 nan 0.000 0.497 121 F N 0.191 120.052 119.950 -0.149 0.000 2.407 121 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 121 F C 2.835 178.552 175.800 -0.137 0.000 1.097 121 F CA 0.967 58.852 58.000 -0.192 0.000 1.422 121 F CB -0.038 38.934 39.000 -0.048 0.000 1.067 121 F HN 0.350 nan 8.300 nan 0.000 0.539 122 Q N 0.472 120.306 119.800 0.056 0.000 2.123 122 Q HA -0.080 4.260 4.340 -0.000 0.000 0.199 122 Q C 2.433 178.437 176.000 0.006 0.000 0.966 122 Q CA 1.361 57.189 55.803 0.041 0.000 0.845 122 Q CB -0.345 28.413 28.738 0.035 0.000 0.907 122 Q HN 0.413 nan 8.270 nan 0.000 0.439 123 G N 0.059 108.822 108.800 -0.060 0.000 2.408 123 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 123 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 123 G C 1.379 176.253 174.900 -0.043 0.000 1.150 123 G CA 0.852 45.916 45.100 -0.059 0.000 0.776 123 G HN 0.264 nan 8.290 nan 0.000 0.542 124 V N 1.548 121.379 119.914 -0.138 0.000 2.270 124 V HA -0.084 4.036 4.120 -0.000 0.000 0.245 124 V C 3.334 179.428 176.094 -0.000 0.000 1.043 124 V CA 1.961 64.216 62.300 -0.075 0.000 1.014 124 V CB -0.909 30.849 31.823 -0.108 0.000 0.645 124 V HN 0.448 nan 8.190 nan 0.000 0.447 125 A N -0.166 122.661 122.820 0.012 0.000 1.908 125 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 125 A C 2.390 179.998 177.584 0.040 0.000 1.181 125 A CA 2.727 54.768 52.037 0.008 0.000 0.627 125 A CB -1.058 17.962 19.000 0.033 0.000 0.818 125 A HN 0.521 nan 8.150 nan 0.000 0.445 126 T N -0.986 113.622 114.554 0.090 0.000 2.708 126 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 126 T C 1.857 176.683 174.700 0.210 0.000 1.037 126 T CA 1.504 63.709 62.100 0.174 0.000 1.146 126 T CB -0.513 68.481 68.868 0.211 0.000 0.865 126 T HN 0.197 nan 8.240 nan 0.000 0.435 127 V N 1.188 121.222 119.914 0.199 0.000 2.515 127 V HA -0.100 4.020 4.120 -0.000 0.000 0.250 127 V C 2.420 178.569 176.094 0.091 0.000 1.058 127 V CA 1.314 63.742 62.300 0.214 0.000 1.064 127 V CB -0.354 31.642 31.823 0.289 0.000 0.675 127 V HN 0.330 nan 8.190 nan 0.000 0.461 128 V N 0.407 120.307 119.914 -0.024 0.000 2.358 128 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 128 V C 2.780 178.587 176.094 -0.478 0.000 1.047 128 V CA 1.878 64.007 62.300 -0.285 0.000 1.035 128 V CB -1.099 30.484 31.823 -0.400 0.000 0.658 128 V HN 0.621 nan 8.190 nan 0.000 0.452 129 A N 0.308 122.991 122.820 -0.227 0.000 1.883 129 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 129 A C 2.384 180.062 177.584 0.158 0.000 1.186 129 A CA 2.326 54.350 52.037 -0.022 0.000 0.624 129 A CB -0.593 18.550 19.000 0.238 0.000 0.822 129 A HN 0.504 nan 8.150 nan 0.000 0.444 130 R N -0.397 120.198 120.500 0.157 0.000 2.073 130 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 130 R C 2.039 178.410 176.300 0.119 0.000 1.134 130 R CA 1.630 57.834 56.100 0.174 0.000 0.952 130 R CB -0.455 29.954 30.300 0.183 0.000 0.850 130 R HN 0.509 nan 8.270 nan 0.000 0.433 131 L N -0.259 121.019 121.223 0.092 0.000 2.042 131 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 131 L C 2.382 179.325 176.870 0.121 0.000 1.076 131 L CA 1.513 56.411 54.840 0.097 0.000 0.749 131 L CB -0.476 41.742 42.059 0.266 0.000 0.893 131 L HN 0.285 nan 8.230 nan 0.000 0.432 132 F N -0.312 119.641 119.950 0.004 0.000 2.171 132 F HA -0.252 4.276 4.527 -0.000 0.000 0.300 132 F C 2.368 178.206 175.800 0.063 0.000 1.090 132 F CA 0.570 58.553 58.000 -0.028 0.000 1.293 132 F CB -0.069 38.780 39.000 -0.250 0.000 1.013 132 F HN 0.081 nan 8.300 nan 0.000 0.486 133 L N -0.264 121.166 121.223 0.345 0.000 2.109 133 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 133 L C 2.221 179.133 176.870 0.069 0.000 1.086 133 L CA 0.787 55.772 54.840 0.241 0.000 0.760 133 L CB -0.423 41.781 42.059 0.241 0.000 0.910 133 L HN 0.201 nan 8.230 nan 0.000 0.437 134 L N -1.334 119.889 121.223 -0.000 0.000 2.131 134 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 134 L C 2.281 179.026 176.870 -0.208 0.000 1.087 134 L CA 0.560 55.326 54.840 -0.124 0.000 0.767 134 L CB -0.277 41.663 42.059 -0.198 0.000 0.917 134 L HN 0.049 nan 8.230 nan 0.000 0.441 135 V N -2.054 117.714 119.914 -0.243 0.000 2.725 135 V HA -0.026 4.094 4.120 -0.000 0.000 0.247 135 V C 0.782 176.760 176.094 -0.194 0.000 1.058 135 V CA 0.258 62.367 62.300 -0.319 0.000 1.080 135 V CB -0.291 31.161 31.823 -0.619 0.000 0.713 135 V HN 0.491 nan 8.190 nan 0.000 0.465 136 Q N -0.541 119.198 119.800 -0.103 0.000 2.452 136 Q HA -0.156 4.184 4.340 -0.000 0.000 0.318 136 Q C -2.115 173.836 176.000 -0.082 0.000 1.386 136 Q CA 0.677 56.446 55.803 -0.057 0.000 0.872 136 Q CB -1.860 26.843 28.738 -0.058 0.000 1.151 136 Q HN 0.512 nan 8.270 nan 0.000 0.417 137 P HA 0.011 nan 4.420 nan 0.000 0.276 137 P C 0.465 177.726 177.300 -0.064 0.000 1.244 137 P CA -0.108 62.959 63.100 -0.055 0.000 0.801 137 P CB 0.857 32.563 31.700 0.010 0.000 1.006 138 Q N 1.697 121.491 119.800 -0.010 0.000 2.123 138 Q HA 0.002 4.342 4.340 -0.000 0.000 0.196 138 Q C 0.236 176.212 176.000 -0.040 0.000 0.958 138 Q CA 0.872 56.667 55.803 -0.014 0.000 0.841 138 Q CB 0.355 29.107 28.738 0.022 0.000 0.915 138 Q HN 0.416 nan 8.270 nan 0.000 0.455 139 R N -0.543 119.952 120.500 -0.009 0.000 2.686 139 R HA 0.700 5.040 4.340 -0.000 0.000 0.283 139 R C -1.620 174.641 176.300 -0.064 0.000 0.978 139 R CA -0.425 55.618 56.100 -0.094 0.000 0.897 139 R CB 2.213 32.454 30.300 -0.098 0.000 1.192 139 R HN 0.099 nan 8.270 nan 0.000 0.457 140 A N 2.395 125.103 122.820 -0.185 0.000 2.356 140 A HA 0.653 4.973 4.320 -0.000 0.000 0.310 140 A C -1.581 175.886 177.584 -0.194 0.000 1.075 140 A CA -0.588 51.449 52.037 -0.001 0.000 0.746 140 A CB 0.819 19.982 19.000 0.272 0.000 1.221 140 A HN 0.611 nan 8.150 nan 0.000 0.443 141 Y N 0.801 121.025 120.300 -0.126 0.000 2.360 141 Y HA 0.702 5.252 4.550 -0.000 0.000 0.337 141 Y C -0.547 175.128 175.900 -0.376 0.000 1.039 141 Y CA -0.484 57.559 58.100 -0.095 0.000 1.109 141 Y CB 1.478 39.891 38.460 -0.079 0.000 1.201 141 Y HN 0.568 nan 8.280 nan 0.000 0.458 142 F N 0.154 120.177 119.950 0.122 0.000 2.588 142 F HA 0.677 5.204 4.527 -0.000 0.000 0.314 142 F C 0.543 176.400 175.800 0.095 0.000 1.069 142 F CA -1.427 56.625 58.000 0.088 0.000 0.931 142 F CB 1.885 40.921 39.000 0.059 0.000 1.260 142 F HN 0.555 nan 8.300 nan 0.000 0.465 143 G N 0.561 109.512 108.800 0.252 0.000 2.395 143 G HA2 0.305 4.265 3.960 -0.000 0.000 0.283 143 G HA3 0.305 4.265 3.960 -0.000 0.000 0.283 143 G C 0.239 175.263 174.900 0.208 0.000 1.178 143 G CA -0.367 44.840 45.100 0.179 0.000 0.837 143 G HN 0.825 nan 8.290 nan 0.000 0.518 144 E N 0.886 121.203 120.200 0.194 0.000 2.418 144 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 144 E C 2.069 178.818 176.600 0.249 0.000 1.026 144 E CA 0.263 56.814 56.400 0.252 0.000 0.862 144 E CB 0.223 30.070 29.700 0.244 0.000 0.799 144 E HN 0.646 nan 8.360 nan 0.000 0.518 145 K N 1.192 121.698 120.400 0.178 0.000 2.063 145 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 145 K C 0.245 176.967 176.600 0.204 0.000 1.048 145 K CA 1.086 57.467 56.287 0.156 0.000 0.928 145 K CB 0.175 32.741 32.500 0.111 0.000 0.713 145 K HN -0.008 nan 8.250 nan 0.000 0.442 146 D N 0.634 121.168 120.400 0.224 0.000 2.767 146 D HA -0.021 4.619 4.640 -0.000 0.000 0.241 146 D C 0.278 176.735 176.300 0.262 0.000 1.187 146 D CA -0.114 54.039 54.000 0.255 0.000 0.999 146 D CB 0.297 41.249 40.800 0.254 0.000 1.042 146 D HN 0.201 nan 8.370 nan 0.000 0.510 147 Y N 1.817 122.204 120.300 0.145 0.000 2.128 147 Y HA -0.307 4.243 4.550 -0.000 0.000 0.284 147 Y C 2.470 178.424 175.900 0.089 0.000 1.154 147 Y CA 2.006 60.169 58.100 0.106 0.000 1.149 147 Y CB 0.179 38.692 38.460 0.088 0.000 0.976 147 Y HN 0.201 nan 8.280 nan 0.000 0.505 148 Q N -0.162 119.753 119.800 0.192 0.000 2.084 148 Q HA -0.314 4.026 4.340 -0.000 0.000 0.202 148 Q C 2.439 178.373 176.000 -0.110 0.000 0.978 148 Q CA 2.049 57.881 55.803 0.049 0.000 0.844 148 Q CB -0.292 28.583 28.738 0.229 0.000 0.898 148 Q HN 0.705 nan 8.270 nan 0.000 0.426 149 Q N -0.091 119.790 119.800 0.134 0.000 2.096 149 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 149 Q C 2.106 178.024 176.000 -0.138 0.000 0.982 149 Q CA 1.482 57.371 55.803 0.143 0.000 0.850 149 Q CB -0.197 28.738 28.738 0.328 0.000 0.901 149 Q HN 0.461 nan 8.270 nan 0.000 0.422 150 L N 0.600 121.724 121.223 -0.165 0.000 2.012 150 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 150 L C 2.059 178.720 176.870 -0.349 0.000 1.073 150 L CA 1.726 56.384 54.840 -0.303 0.000 0.748 150 L CB -0.538 41.386 42.059 -0.224 0.000 0.891 150 L HN 0.343 nan 8.230 nan 0.000 0.431 151 L N -1.661 119.341 121.223 -0.367 0.000 2.093 151 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 151 L C 2.437 179.154 176.870 -0.254 0.000 1.085 151 L CA 0.905 55.562 54.840 -0.305 0.000 0.755 151 L CB -0.644 41.237 42.059 -0.296 0.000 0.904 151 L HN 0.157 nan 8.230 nan 0.000 0.435 152 V N -0.622 119.110 119.914 -0.303 0.000 2.343 152 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 152 V C 2.447 178.412 176.094 -0.216 0.000 1.051 152 V CA 1.385 63.511 62.300 -0.290 0.000 1.036 152 V CB -0.178 31.388 31.823 -0.428 0.000 0.654 152 V HN 0.187 nan 8.190 nan 0.000 0.451 153 V N -0.215 119.534 119.914 -0.274 0.000 2.343 153 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 153 V C 2.587 178.577 176.094 -0.172 0.000 1.051 153 V CA 1.997 64.124 62.300 -0.287 0.000 1.036 153 V CB -0.768 30.693 31.823 -0.603 0.000 0.654 153 V HN 0.460 nan 8.190 nan 0.000 0.451 154 R N -0.299 120.090 120.500 -0.186 0.000 2.081 154 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 154 R C 2.523 178.796 176.300 -0.045 0.000 1.131 154 R CA 1.630 57.672 56.100 -0.097 0.000 0.960 154 R CB -0.378 29.856 30.300 -0.111 0.000 0.856 154 R HN 0.294 nan 8.270 nan 0.000 0.436 155 R N 1.381 121.840 120.500 -0.069 0.000 2.073 155 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 155 R C 2.085 178.391 176.300 0.009 0.000 1.134 155 R CA 1.737 57.815 56.100 -0.036 0.000 0.952 155 R CB -0.621 29.640 30.300 -0.066 0.000 0.850 155 R HN 0.220 nan 8.270 nan 0.000 0.433 156 M N -0.412 119.195 119.600 0.011 0.000 2.117 156 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 156 M C 1.626 178.049 176.300 0.205 0.000 1.065 156 M CA 1.832 57.184 55.300 0.088 0.000 1.114 156 M CB -0.020 32.618 32.600 0.062 0.000 1.361 156 M HN 0.091 nan 8.290 nan 0.000 0.408 157 V N 0.696 120.723 119.914 0.188 0.000 2.261 157 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 157 V C 2.548 178.770 176.094 0.213 0.000 1.047 157 V CA 2.389 64.869 62.300 0.300 0.000 1.015 157 V CB -0.944 30.995 31.823 0.192 0.000 0.642 157 V HN 0.577 nan 8.190 nan 0.000 0.446 158 R N -0.055 120.512 120.500 0.111 0.000 2.081 158 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 158 R C 2.007 178.345 176.300 0.063 0.000 1.131 158 R CA 2.206 58.349 56.100 0.070 0.000 0.960 158 R CB -0.377 29.945 30.300 0.036 0.000 0.856 158 R HN 0.504 nan 8.270 nan 0.000 0.436 159 D N 0.530 120.969 120.400 0.065 0.000 2.084 159 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 159 D C 1.915 178.240 176.300 0.043 0.000 0.985 159 D CA 1.262 55.289 54.000 0.045 0.000 0.826 159 D CB -0.122 40.702 40.800 0.040 0.000 0.978 159 D HN 0.280 nan 8.370 nan 0.000 0.456 160 L N -0.793 120.476 121.223 0.076 0.000 2.418 160 L HA 0.158 4.498 4.340 -0.000 0.000 0.218 160 L C 1.344 178.178 176.870 -0.060 0.000 1.125 160 L CA 0.575 55.419 54.840 0.006 0.000 0.835 160 L CB -0.148 41.921 42.059 0.017 0.000 0.953 160 L HN 0.178 nan 8.230 nan 0.000 0.454 161 G N -0.091 108.723 108.800 0.023 0.000 2.142 161 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.225 161 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.225 161 G C 0.060 174.965 174.900 0.008 0.000 1.015 161 G CA -0.599 44.503 45.100 0.003 0.000 0.716 161 G HN 0.135 nan 8.290 nan 0.000 0.508 162 F N 1.323 121.305 119.950 0.053 0.000 2.578 162 F HA 0.313 4.840 4.527 -0.000 0.000 0.376 162 F C -0.503 175.299 175.800 0.003 0.000 1.085 162 F CA -0.680 57.354 58.000 0.056 0.000 1.260 162 F CB 0.818 39.900 39.000 0.136 0.000 1.095 162 F HN -0.010 nan 8.300 nan 0.000 0.573 163 P HA 0.119 nan 4.420 nan 0.000 0.218 163 P C -0.964 176.349 177.300 0.022 0.000 1.793 163 P CA 0.320 63.459 63.100 0.065 0.000 0.941 163 P CB 0.092 31.811 31.700 0.032 0.000 1.919 164 V N 0.512 120.428 119.914 0.003 0.000 2.588 164 V HA 0.265 4.385 4.120 -0.000 0.000 0.304 164 V C 0.301 176.336 176.094 -0.099 0.000 1.042 164 V CA -0.828 61.389 62.300 -0.138 0.000 0.877 164 V CB 2.611 34.163 31.823 -0.452 0.000 0.996 164 V HN 0.200 nan 8.190 nan 0.000 0.425 165 E N 3.787 123.927 120.200 -0.101 0.000 2.105 165 E HA 0.390 4.740 4.350 -0.000 0.000 0.285 165 E C -1.085 175.449 176.600 -0.111 0.000 1.055 165 E CA -0.425 55.928 56.400 -0.079 0.000 0.843 165 E CB 1.388 31.048 29.700 -0.068 0.000 1.067 165 E HN 0.519 nan 8.360 nan 0.000 0.398 166 V N 5.778 125.659 119.914 -0.056 0.000 2.408 166 V HA 0.128 4.248 4.120 -0.000 0.000 0.267 166 V C 0.019 176.091 176.094 -0.037 0.000 1.047 166 V CA -0.552 61.746 62.300 -0.003 0.000 0.937 166 V CB 1.101 32.930 31.823 0.010 0.000 0.999 166 V HN 0.470 nan 8.190 nan 0.000 0.472 167 V N 4.458 124.312 119.914 -0.100 0.000 2.394 167 V HA 0.670 4.790 4.120 -0.000 0.000 0.282 167 V C 0.799 176.950 176.094 0.094 0.000 1.031 167 V CA -0.343 61.904 62.300 -0.089 0.000 0.881 167 V CB 1.637 33.255 31.823 -0.342 0.000 0.982 167 V HN 0.916 nan 8.190 nan 0.000 0.451 168 G N 3.444 112.312 108.800 0.114 0.000 2.332 168 G HA2 0.587 4.547 3.960 -0.000 0.000 0.310 168 G HA3 0.587 4.547 3.960 -0.000 0.000 0.310 168 G C -0.924 174.079 174.900 0.171 0.000 1.123 168 G CA -0.358 44.839 45.100 0.162 0.000 0.873 168 G HN 0.553 nan 8.290 nan 0.000 0.460 169 V N 4.139 124.164 119.914 0.185 0.000 2.495 169 V HA 0.339 4.459 4.120 -0.000 0.000 0.298 169 V C -2.011 174.157 176.094 0.123 0.000 1.031 169 V CA -1.720 60.671 62.300 0.152 0.000 0.871 169 V CB 2.176 34.089 31.823 0.151 0.000 0.988 169 V HN 0.583 nan 8.190 nan 0.000 0.432 170 P HA 0.035 nan 4.420 nan 0.000 0.266 170 P C 0.027 177.364 177.300 0.061 0.000 1.186 170 P CA 0.302 63.448 63.100 0.078 0.000 0.767 170 P CB 0.200 31.933 31.700 0.056 0.000 0.820 171 T N 1.943 116.528 114.554 0.051 0.000 2.901 171 T HA 0.164 4.514 4.350 -0.000 0.000 0.301 171 T C 0.227 174.918 174.700 -0.015 0.000 1.012 171 T CA -0.203 61.912 62.100 0.024 0.000 1.135 171 T CB 0.121 68.999 68.868 0.017 0.000 0.936 171 T HN 0.028 nan 8.240 nan 0.000 0.539 172 V N 5.397 125.298 119.914 -0.023 0.000 2.465 172 V HA 0.423 4.543 4.120 -0.000 0.000 0.279 172 V C 0.527 176.561 176.094 -0.100 0.000 1.045 172 V CA -0.439 61.833 62.300 -0.046 0.000 0.938 172 V CB 1.023 32.836 31.823 -0.018 0.000 0.986 172 V HN 0.737 nan 8.190 nan 0.000 0.467 173 R N 2.531 122.953 120.500 -0.130 0.000 2.892 173 R HA 0.549 4.889 4.340 -0.000 0.000 0.265 173 R C -0.688 175.520 176.300 -0.153 0.000 1.025 173 R CA -0.992 54.994 56.100 -0.189 0.000 0.982 173 R CB 1.801 31.911 30.300 -0.317 0.000 1.185 173 R HN 0.592 nan 8.270 nan 0.000 0.484 174 E N 1.411 121.517 120.200 -0.156 0.000 2.369 174 E HA -0.000 4.350 4.350 -0.000 0.000 0.255 174 E C 0.758 177.296 176.600 -0.103 0.000 1.172 174 E CA -0.159 56.174 56.400 -0.112 0.000 0.932 174 E CB 0.626 30.266 29.700 -0.099 0.000 1.040 174 E HN 0.489 nan 8.360 nan 0.000 0.454 175 E N 0.980 121.140 120.200 -0.067 0.000 2.160 175 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 175 E C 1.095 177.673 176.600 -0.036 0.000 0.991 175 E CA 1.357 57.729 56.400 -0.047 0.000 0.810 175 E CB -0.162 29.520 29.700 -0.030 0.000 0.742 175 E HN 0.467 nan 8.360 nan 0.000 0.466 176 D N -1.371 119.006 120.400 -0.039 0.000 2.349 176 D HA 0.068 4.708 4.640 -0.000 0.000 0.224 176 D C 1.325 177.624 176.300 -0.002 0.000 1.029 176 D CA 0.854 54.850 54.000 -0.007 0.000 0.879 176 D CB 0.150 40.946 40.800 -0.008 0.000 0.906 176 D HN 0.199 nan 8.370 nan 0.000 0.528 177 G N -0.187 108.536 108.800 -0.129 0.000 2.232 177 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.226 177 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.226 177 G C 0.029 174.686 174.900 -0.406 0.000 0.996 177 G CA -0.071 44.782 45.100 -0.413 0.000 0.626 177 G HN 0.454 nan 8.290 nan 0.000 0.509 178 L N 2.474 123.594 121.223 -0.172 0.000 2.584 178 L HA 0.631 4.971 4.340 -0.000 0.000 0.272 178 L C 1.035 177.807 176.870 -0.163 0.000 1.195 178 L CA 0.325 55.092 54.840 -0.121 0.000 0.920 178 L CB 0.094 42.108 42.059 -0.074 0.000 1.173 178 L HN 1.008 nan 8.230 nan 0.000 0.489 179 A N 5.559 128.294 122.820 -0.141 0.000 2.477 179 A HA 0.351 4.671 4.320 -0.000 0.000 0.246 179 A C -0.096 177.407 177.584 -0.135 0.000 1.078 179 A CA -0.481 51.477 52.037 -0.131 0.000 0.770 179 A CB -0.160 18.800 19.000 -0.066 0.000 1.011 179 A HN 0.691 nan 8.150 nan 0.000 0.494 180 L N 1.959 123.066 121.223 -0.194 0.000 2.456 180 L HA 0.450 4.790 4.340 -0.000 0.000 0.272 180 L C 0.847 177.508 176.870 -0.348 0.000 1.189 180 L CA 1.244 55.867 54.840 -0.360 0.000 0.846 180 L CB 1.073 42.796 42.059 -0.560 0.000 1.111 180 L HN 0.771 nan 8.230 nan 0.000 0.475 181 S N 0.232 115.726 115.700 -0.343 0.000 2.548 181 S HA 0.266 4.736 4.470 -0.000 0.000 0.278 181 S C 0.621 175.252 174.600 0.051 0.000 1.150 181 S CA -0.446 57.741 58.200 -0.022 0.000 0.907 181 S CB 1.298 64.509 63.200 0.018 0.000 1.108 181 S HN 0.543 nan 8.310 nan 0.000 0.459 182 S N 2.973 118.852 115.700 0.298 0.000 2.419 182 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 182 S C 1.686 176.145 174.600 -0.236 0.000 1.019 182 S CA 1.033 59.349 58.200 0.193 0.000 0.982 182 S CB -0.215 63.109 63.200 0.208 0.000 0.789 182 S HN 0.683 nan 8.310 nan 0.000 0.490 183 R N 1.112 121.452 120.500 -0.267 0.000 2.276 183 R HA 0.135 4.475 4.340 -0.000 0.000 0.203 183 R C 1.261 177.290 176.300 -0.453 0.000 1.017 183 R CA 0.325 56.061 56.100 -0.606 0.000 1.010 183 R CB -0.213 29.903 30.300 -0.307 0.000 0.900 183 R HN 0.290 nan 8.270 nan 0.000 0.469 184 N N 0.619 119.197 118.700 -0.204 0.000 2.364 184 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 184 N C 1.625 177.082 175.510 -0.088 0.000 1.022 184 N CA 0.602 53.590 53.050 -0.103 0.000 0.883 184 N CB -0.186 38.252 38.487 -0.081 0.000 0.965 184 N HN 0.022 nan 8.380 nan 0.000 0.438 185 V N 0.312 120.137 119.914 -0.147 0.000 2.688 185 V HA -0.230 3.890 4.120 -0.000 0.000 0.256 185 V C 1.434 177.558 176.094 0.049 0.000 1.084 185 V CA 1.413 63.674 62.300 -0.065 0.000 1.103 185 V CB -0.566 31.180 31.823 -0.128 0.000 0.688 185 V HN 0.388 nan 8.190 nan 0.000 0.480 186 Y N -0.137 120.125 120.300 -0.063 0.000 2.224 186 Y HA -0.028 4.522 4.550 -0.000 0.000 0.289 186 Y C 1.306 177.185 175.900 -0.035 0.000 1.146 186 Y CA -0.232 57.841 58.100 -0.045 0.000 1.182 186 Y CB -0.041 38.407 38.460 -0.020 0.000 0.983 186 Y HN 0.193 nan 8.280 nan 0.000 0.524 187 L N 1.917 123.213 121.223 0.122 0.000 2.540 187 L HA -0.041 4.299 4.340 -0.000 0.000 0.276 187 L C 0.836 177.701 176.870 -0.008 0.000 1.212 187 L CA -0.193 54.657 54.840 0.017 0.000 0.893 187 L CB 0.226 42.258 42.059 -0.045 0.000 1.138 187 L HN 0.123 nan 8.230 nan 0.000 0.491 188 S N 2.787 118.468 115.700 -0.033 0.000 2.645 188 S HA 0.305 4.775 4.470 -0.000 0.000 0.266 188 S C -1.812 172.758 174.600 -0.051 0.000 1.258 188 S CA -1.233 56.949 58.200 -0.031 0.000 0.990 188 S CB 1.053 64.236 63.200 -0.029 0.000 0.967 188 S HN 0.410 nan 8.310 nan 0.000 0.556 189 P HA -0.113 nan 4.420 nan 0.000 0.218 189 P C 1.497 178.764 177.300 -0.055 0.000 1.148 189 P CA 0.986 64.062 63.100 -0.041 0.000 0.822 189 P CB 0.065 31.749 31.700 -0.026 0.000 0.784 190 E N -0.776 119.390 120.200 -0.056 0.000 2.072 190 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 190 E C 1.523 178.056 176.600 -0.110 0.000 0.982 190 E CA 1.420 57.784 56.400 -0.060 0.000 0.803 190 E CB -0.531 29.147 29.700 -0.037 0.000 0.755 190 E HN 0.126 nan 8.360 nan 0.000 0.453 191 T N 0.882 115.337 114.554 -0.166 0.000 2.904 191 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 191 T C 1.835 176.298 174.700 -0.396 0.000 1.059 191 T CA 1.232 63.115 62.100 -0.361 0.000 1.137 191 T CB -0.195 68.427 68.868 -0.411 0.000 0.879 191 T HN 0.066 nan 8.240 nan 0.000 0.467 192 R N 1.833 122.199 120.500 -0.224 0.000 2.159 192 R HA -0.009 4.331 4.340 -0.000 0.000 0.237 192 R C 1.960 178.181 176.300 -0.131 0.000 1.131 192 R CA 1.494 57.496 56.100 -0.164 0.000 0.982 192 R CB -0.256 29.986 30.300 -0.097 0.000 0.868 192 R HN 0.318 nan 8.270 nan 0.000 0.453 193 K N -0.134 120.198 120.400 -0.114 0.000 2.155 193 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 193 K C 1.722 178.288 176.600 -0.056 0.000 1.052 193 K CA 1.514 57.760 56.287 -0.068 0.000 0.948 193 K CB 0.065 32.537 32.500 -0.047 0.000 0.728 193 K HN 0.186 nan 8.250 nan 0.000 0.448 194 K N 0.266 120.609 120.400 -0.094 0.000 2.323 194 K HA 0.134 4.454 4.320 -0.000 0.000 0.197 194 K C 2.026 178.657 176.600 0.053 0.000 1.043 194 K CA 0.477 56.763 56.287 -0.002 0.000 0.997 194 K CB 0.247 32.789 32.500 0.070 0.000 0.807 194 K HN 0.043 nan 8.250 nan 0.000 0.497 195 A N 2.500 125.262 122.820 -0.097 0.000 1.986 195 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 195 A C -0.647 176.971 177.584 0.056 0.000 1.171 195 A CA 1.234 53.287 52.037 0.027 0.000 0.640 195 A CB -1.327 17.632 19.000 -0.067 0.000 0.811 195 A HN 0.136 nan 8.150 nan 0.000 0.451 196 P HA -0.068 nan 4.420 nan 0.000 0.236 196 P C 1.353 178.671 177.300 0.029 0.000 1.172 196 P CA 0.608 63.733 63.100 0.041 0.000 0.759 196 P CB -0.067 31.656 31.700 0.039 0.000 0.843 197 V N -0.915 118.985 119.914 -0.022 0.000 2.490 197 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 197 V C 1.879 177.855 176.094 -0.196 0.000 1.061 197 V CA 1.714 63.947 62.300 -0.111 0.000 1.064 197 V CB -0.818 30.910 31.823 -0.158 0.000 0.670 197 V HN -0.027 nan 8.190 nan 0.000 0.461 198 L N -0.691 120.395 121.223 -0.229 0.000 1.994 198 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 198 L C 2.399 179.246 176.870 -0.038 0.000 1.071 198 L CA 2.658 57.376 54.840 -0.204 0.000 0.745 198 L CB -1.344 40.635 42.059 -0.134 0.000 0.892 198 L HN 0.508 nan 8.230 nan 0.000 0.431 199 Y N 0.481 120.723 120.300 -0.096 0.000 2.207 199 Y HA -0.257 4.293 4.550 -0.000 0.000 0.287 199 Y C 2.865 178.728 175.900 -0.061 0.000 1.156 199 Y CA 1.642 59.703 58.100 -0.064 0.000 1.182 199 Y CB -0.290 38.142 38.460 -0.048 0.000 0.979 199 Y HN 0.076 nan 8.280 nan 0.000 0.521 200 R N 0.098 120.535 120.500 -0.105 0.000 2.073 200 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 200 R C 2.372 178.564 176.300 -0.180 0.000 1.134 200 R CA 1.426 57.420 56.100 -0.177 0.000 0.952 200 R CB -0.575 29.676 30.300 -0.082 0.000 0.850 200 R HN 0.406 nan 8.270 nan 0.000 0.433 201 A N 1.157 123.894 122.820 -0.139 0.000 1.902 201 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 201 A C 2.233 179.751 177.584 -0.110 0.000 1.181 201 A CA 1.309 53.280 52.037 -0.110 0.000 0.623 201 A CB -0.585 18.352 19.000 -0.106 0.000 0.818 201 A HN 0.354 nan 8.150 nan 0.000 0.443 202 L N -0.636 120.510 121.223 -0.128 0.000 2.046 202 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 202 L C 2.547 179.319 176.870 -0.164 0.000 1.077 202 L CA 1.118 55.890 54.840 -0.113 0.000 0.747 202 L CB -0.552 41.461 42.059 -0.076 0.000 0.896 202 L HN 0.377 nan 8.230 nan 0.000 0.432 203 L N -0.555 120.488 121.223 -0.301 0.000 2.093 203 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 203 L C 2.880 179.652 176.870 -0.163 0.000 1.085 203 L CA 0.980 55.642 54.840 -0.296 0.000 0.755 203 L CB -0.756 41.032 42.059 -0.452 0.000 0.904 203 L HN 0.249 nan 8.230 nan 0.000 0.435 204 A N 0.008 122.748 122.820 -0.133 0.000 1.933 204 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 204 A C 2.325 179.889 177.584 -0.034 0.000 1.175 204 A CA 1.678 53.670 52.037 -0.074 0.000 0.628 204 A CB -0.386 18.578 19.000 -0.060 0.000 0.814 204 A HN 0.334 nan 8.150 nan 0.000 0.444 205 M N -1.542 118.045 119.600 -0.021 0.000 2.099 205 M HA -0.099 4.381 4.480 -0.000 0.000 0.262 205 M C 2.418 178.745 176.300 0.045 0.000 1.067 205 M CA 1.822 57.148 55.300 0.044 0.000 1.124 205 M CB -0.406 32.231 32.600 0.062 0.000 1.353 205 M HN 0.497 nan 8.290 nan 0.000 0.410 206 R N 0.841 121.332 120.500 -0.015 0.000 2.105 206 R HA -0.206 4.134 4.340 -0.000 0.000 0.239 206 R C 1.979 178.236 176.300 -0.072 0.000 1.135 206 R CA 1.918 57.987 56.100 -0.052 0.000 0.967 206 R CB -0.165 30.088 30.300 -0.077 0.000 0.861 206 R HN 0.430 nan 8.270 nan 0.000 0.442 207 E N -0.305 119.858 120.200 -0.061 0.000 2.051 207 E HA -0.170 4.179 4.350 -0.000 0.000 0.192 207 E C 1.822 178.399 176.600 -0.038 0.000 0.991 207 E CA 1.722 58.087 56.400 -0.057 0.000 0.799 207 E CB 0.066 29.735 29.700 -0.052 0.000 0.748 207 E HN 0.226 nan 8.360 nan 0.000 0.449 208 V N 1.335 121.247 119.914 -0.003 0.000 2.287 208 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 208 V C 2.492 178.595 176.094 0.014 0.000 1.053 208 V CA 1.875 64.195 62.300 0.033 0.000 1.027 208 V CB -0.925 30.953 31.823 0.091 0.000 0.646 208 V HN 0.475 nan 8.190 nan 0.000 0.447 209 A N 0.540 123.335 122.820 -0.041 0.000 1.940 209 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 209 A C 2.381 179.819 177.584 -0.244 0.000 1.176 209 A CA 2.034 53.886 52.037 -0.309 0.000 0.631 209 A CB -1.131 17.488 19.000 -0.636 0.000 0.814 209 A HN 0.558 nan 8.150 nan 0.000 0.446 210 G N -1.174 107.529 108.800 -0.162 0.000 2.448 210 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.218 210 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.218 210 G C 1.438 176.286 174.900 -0.087 0.000 1.135 210 G CA 0.732 45.749 45.100 -0.138 0.000 0.784 210 G HN 0.658 nan 8.290 nan 0.000 0.543 211 Q N -0.364 119.403 119.800 -0.056 0.000 2.444 211 Q HA 0.270 4.610 4.340 -0.000 0.000 0.206 211 Q C 1.616 177.611 176.000 -0.010 0.000 0.948 211 Q CA 0.309 56.095 55.803 -0.027 0.000 0.946 211 Q CB 0.371 29.101 28.738 -0.012 0.000 1.027 211 Q HN 0.478 nan 8.270 nan 0.000 0.513 212 G N 0.353 109.144 108.800 -0.016 0.000 2.141 212 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.231 212 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.231 212 G C 0.361 175.308 174.900 0.078 0.000 0.984 212 G CA -0.401 44.710 45.100 0.018 0.000 0.660 212 G HN 0.522 nan 8.290 nan 0.000 0.525 213 G N 0.248 109.108 108.800 0.100 0.000 2.606 213 G HA2 0.615 4.575 3.960 -0.000 0.000 0.252 213 G HA3 0.615 4.575 3.960 -0.000 0.000 0.252 213 G C 0.740 175.849 174.900 0.349 0.000 1.206 213 G CA 0.925 46.128 45.100 0.171 0.000 0.861 213 G HN 1.603 nan 8.290 nan 0.000 0.561 214 S N -0.717 115.142 115.700 0.265 0.000 2.645 214 S HA 0.215 4.685 4.470 -0.000 0.000 0.266 214 S C 1.462 176.128 174.600 0.110 0.000 1.258 214 S CA -0.320 58.013 58.200 0.222 0.000 0.990 214 S CB 1.473 64.700 63.200 0.046 0.000 0.967 214 S HN 0.372 nan 8.310 nan 0.000 0.556 215 V N 1.561 121.223 119.914 -0.421 0.000 2.287 215 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 215 V C 2.997 178.941 176.094 -0.250 0.000 1.053 215 V CA 2.446 64.313 62.300 -0.721 0.000 1.027 215 V CB -1.826 29.447 31.823 -0.918 0.000 0.646 215 V HN 1.013 nan 8.190 nan 0.000 0.447 216 A N -0.369 122.353 122.820 -0.163 0.000 1.883 216 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 216 A C 2.160 179.734 177.584 -0.017 0.000 1.186 216 A CA 2.091 54.083 52.037 -0.075 0.000 0.624 216 A CB -0.549 18.417 19.000 -0.056 0.000 0.822 216 A HN 0.633 nan 8.150 nan 0.000 0.444 217 E N -0.370 119.841 120.200 0.018 0.000 2.110 217 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 217 E C 2.262 178.905 176.600 0.072 0.000 0.988 217 E CA 0.937 57.367 56.400 0.050 0.000 0.804 217 E CB -0.274 29.471 29.700 0.075 0.000 0.745 217 E HN 0.641 nan 8.360 nan 0.000 0.458 218 A N 1.100 123.991 122.820 0.118 0.000 1.898 218 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 218 A C 2.084 179.713 177.584 0.074 0.000 1.181 218 A CA 0.850 52.978 52.037 0.151 0.000 0.620 218 A CB -0.364 18.836 19.000 0.334 0.000 0.819 218 A HN 0.118 nan 8.150 nan 0.000 0.442 219 L N -0.141 121.101 121.223 0.032 0.000 2.042 219 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 219 L C 2.656 179.537 176.870 0.018 0.000 1.076 219 L CA 1.743 56.590 54.840 0.013 0.000 0.749 219 L CB -1.359 40.695 42.059 -0.009 0.000 0.893 219 L HN 0.453 nan 8.230 nan 0.000 0.432 220 R N -0.413 120.098 120.500 0.019 0.000 2.083 220 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 220 R C 2.245 178.555 176.300 0.016 0.000 1.137 220 R CA 1.483 57.593 56.100 0.017 0.000 0.951 220 R CB -0.479 29.832 30.300 0.017 0.000 0.851 220 R HN 0.347 nan 8.270 nan 0.000 0.434 221 A N 0.835 123.667 122.820 0.020 0.000 1.940 221 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 221 A C 2.392 179.976 177.584 0.000 0.000 1.176 221 A CA 1.928 53.971 52.037 0.011 0.000 0.631 221 A CB -1.067 17.943 19.000 0.017 0.000 0.814 221 A HN 0.499 nan 8.150 nan 0.000 0.446 222 G N -0.673 108.129 108.800 0.004 0.000 2.402 222 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 222 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 222 G C 1.386 176.283 174.900 -0.005 0.000 1.162 222 G CA 0.850 45.945 45.100 -0.009 0.000 0.777 222 G HN 0.496 nan 8.290 nan 0.000 0.539 223 E N 1.031 121.237 120.200 0.010 0.000 2.051 223 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 223 E C 2.365 178.974 176.600 0.014 0.000 0.991 223 E CA 1.056 57.467 56.400 0.019 0.000 0.799 223 E CB -0.332 29.383 29.700 0.025 0.000 0.748 223 E HN 0.603 nan 8.360 nan 0.000 0.449 224 E N 0.893 121.098 120.200 0.008 0.000 2.085 224 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 224 E C 2.090 178.689 176.600 -0.002 0.000 0.994 224 E CA 1.119 57.522 56.400 0.006 0.000 0.801 224 E CB -0.173 29.529 29.700 0.003 0.000 0.743 224 E HN 0.219 nan 8.360 nan 0.000 0.453 225 A N 1.284 124.095 122.820 -0.015 0.000 1.908 225 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 225 A C 2.216 179.779 177.584 -0.034 0.000 1.181 225 A CA 1.203 53.221 52.037 -0.031 0.000 0.627 225 A CB -0.660 18.308 19.000 -0.053 0.000 0.818 225 A HN 0.137 nan 8.150 nan 0.000 0.445 226 L N -1.386 119.819 121.223 -0.030 0.000 2.093 226 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 226 L C 2.757 179.649 176.870 0.036 0.000 1.085 226 L CA 1.544 56.373 54.840 -0.018 0.000 0.755 226 L CB -0.488 41.592 42.059 0.034 0.000 0.904 226 L HN 0.441 nan 8.230 nan 0.000 0.435 227 R N 0.618 121.139 120.500 0.034 0.000 2.159 227 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 227 R C 2.122 178.444 176.300 0.036 0.000 1.131 227 R CA 1.220 57.343 56.100 0.038 0.000 0.982 227 R CB -0.140 30.177 30.300 0.027 0.000 0.868 227 R HN 0.347 nan 8.270 nan 0.000 0.453 228 A N -0.018 122.818 122.820 0.026 0.000 2.168 228 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 228 A C 0.589 178.200 177.584 0.044 0.000 1.152 228 A CA 0.648 52.701 52.037 0.027 0.000 0.716 228 A CB 0.459 19.467 19.000 0.014 0.000 0.794 228 A HN 0.123 nan 8.150 nan 0.000 0.465 229 V N 1.274 121.224 119.914 0.060 0.000 2.383 229 V HA 0.172 4.292 4.120 -0.000 0.000 0.261 229 V C -1.756 174.414 176.094 0.126 0.000 0.987 229 V CA -0.781 61.581 62.300 0.104 0.000 0.853 229 V CB 1.192 33.088 31.823 0.122 0.000 1.095 229 V HN 0.276 nan 8.190 nan 0.000 0.461 230 P HA -0.139 nan 4.420 nan 0.000 0.221 230 P C 0.974 178.313 177.300 0.065 0.000 1.145 230 P CA 1.106 64.247 63.100 0.069 0.000 0.795 230 P CB 0.670 32.400 31.700 0.051 0.000 0.775 231 E N -0.554 119.719 120.200 0.123 0.000 2.204 231 E HA -0.069 4.281 4.350 -0.000 0.000 0.195 231 E C 0.613 177.210 176.600 -0.005 0.000 0.990 231 E CA 0.401 56.892 56.400 0.151 0.000 0.821 231 E CB -0.856 29.040 29.700 0.327 0.000 0.750 231 E HN 0.345 nan 8.360 nan 0.000 0.477 232 F N 2.002 121.778 119.950 -0.291 0.000 2.413 232 F HA 0.199 4.726 4.527 -0.000 0.000 0.359 232 F C 0.031 175.626 175.800 -0.343 0.000 1.122 232 F CA -0.636 56.966 58.000 -0.663 0.000 1.160 232 F CB 0.399 39.017 39.000 -0.636 0.000 1.146 232 F HN -0.323 nan 8.300 nan 0.000 0.514 233 R N 6.169 126.179 120.500 -0.816 0.000 2.220 233 R HA 0.127 4.467 4.340 -0.000 0.000 0.340 233 R C -0.072 175.740 176.300 -0.812 0.000 1.076 233 R CA -0.586 55.170 56.100 -0.573 0.000 0.920 233 R CB 0.772 30.852 30.300 -0.365 0.000 1.062 233 R HN 0.612 nan 8.270 nan 0.000 0.469 234 K N 2.629 122.717 120.400 -0.519 0.000 2.401 234 K HA -0.053 4.267 4.320 -0.000 0.000 0.278 234 K C -0.115 176.358 176.600 -0.213 0.000 1.018 234 K CA -0.055 56.029 56.287 -0.338 0.000 0.981 234 K CB 0.742 33.239 32.500 -0.005 0.000 0.933 234 K HN 0.455 nan 8.250 nan 0.000 0.477 235 D N 2.292 122.568 120.400 -0.207 0.000 2.269 235 D HA 0.018 4.658 4.640 -0.000 0.000 0.220 235 D C -0.272 176.116 176.300 0.147 0.000 0.962 235 D CA 1.074 55.042 54.000 -0.055 0.000 0.884 235 D CB 0.180 40.931 40.800 -0.082 0.000 1.023 235 D HN 0.577 nan 8.370 nan 0.000 0.484 236 Y N -1.217 119.154 120.300 0.118 0.000 2.641 236 Y HA 0.575 5.125 4.550 -0.000 0.000 0.333 236 Y C -1.937 174.013 175.900 0.083 0.000 1.174 236 Y CA -1.617 56.579 58.100 0.160 0.000 1.057 236 Y CB 1.075 39.733 38.460 0.330 0.000 1.322 236 Y HN -0.208 nan 8.280 nan 0.000 0.457 237 L N 2.330 123.713 121.223 0.268 0.000 2.580 237 L HA 0.989 5.329 4.340 -0.000 0.000 0.266 237 L C -1.465 175.432 176.870 0.044 0.000 0.955 237 L CA -0.339 54.570 54.840 0.115 0.000 0.886 237 L CB 1.445 43.546 42.059 0.070 0.000 1.263 237 L HN 1.360 nan 8.230 nan 0.000 0.406 238 A N 4.800 127.568 122.820 -0.085 0.000 2.602 238 A HA 0.854 5.174 4.320 -0.000 0.000 0.290 238 A C -1.633 175.851 177.584 -0.168 0.000 1.114 238 A CA -0.543 51.394 52.037 -0.168 0.000 0.683 238 A CB 1.384 20.145 19.000 -0.399 0.000 1.281 238 A HN 0.560 nan 8.150 nan 0.000 0.416 239 I N 1.666 122.162 120.570 -0.124 0.000 2.411 239 I HA 0.488 4.658 4.170 -0.000 0.000 0.284 239 I C -0.325 175.745 176.117 -0.077 0.000 1.012 239 I CA -0.791 60.457 61.300 -0.087 0.000 1.119 239 I CB 1.556 39.499 38.000 -0.095 0.000 1.261 239 I HN 0.630 nan 8.210 nan 0.000 0.448 240 V N 2.564 122.444 119.914 -0.057 0.000 3.113 240 V HA 0.510 4.630 4.120 -0.000 0.000 0.316 240 V C -0.030 176.120 176.094 0.093 0.000 1.125 240 V CA -0.824 61.498 62.300 0.036 0.000 1.026 240 V CB 1.815 33.664 31.823 0.044 0.000 1.080 240 V HN 0.644 nan 8.190 nan 0.000 0.444 241 H N 3.697 122.815 119.070 0.080 0.000 2.848 241 H HA 0.245 4.801 4.556 -0.000 0.000 0.341 241 H C -1.747 173.663 175.328 0.137 0.000 1.060 241 H CA -0.886 55.219 56.048 0.095 0.000 1.444 241 H CB 2.069 31.881 29.762 0.083 0.000 1.446 241 H HN 0.561 nan 8.280 nan 0.000 0.583 242 P HA -0.120 nan 4.420 nan 0.000 0.221 242 P C 0.328 177.825 177.300 0.328 0.000 1.145 242 P CA 1.324 64.525 63.100 0.168 0.000 0.795 242 P CB 0.467 32.191 31.700 0.040 0.000 0.775 243 E N -0.967 119.517 120.200 0.474 0.000 2.332 243 E HA 0.002 4.352 4.350 -0.000 0.000 0.202 243 E C 1.846 178.570 176.600 0.208 0.000 0.877 243 E CA 1.059 57.646 56.400 0.312 0.000 0.979 243 E CB -0.130 29.744 29.700 0.290 0.000 0.969 243 E HN 0.282 nan 8.360 nan 0.000 0.495 244 T N -1.211 113.486 114.554 0.238 0.000 3.037 244 T HA 0.168 4.518 4.350 -0.000 0.000 0.251 244 T C 1.221 176.009 174.700 0.148 0.000 1.079 244 T CA -0.174 61.967 62.100 0.067 0.000 1.067 244 T CB 0.039 68.845 68.868 -0.103 0.000 0.948 244 T HN 0.138 nan 8.240 nan 0.000 0.496 245 L N -0.170 121.211 121.223 0.263 0.000 4.496 245 L HA -0.123 4.217 4.340 -0.000 0.000 0.419 245 L C -0.046 177.072 176.870 0.413 0.000 1.139 245 L CA -0.012 55.032 54.840 0.340 0.000 0.975 245 L CB -1.931 40.359 42.059 0.384 0.000 2.099 245 L HN 0.429 nan 8.230 nan 0.000 0.818 246 L N 0.584 121.966 121.223 0.265 0.000 2.371 246 L HA 0.371 4.711 4.340 -0.000 0.000 0.272 246 L C -1.667 175.345 176.870 0.236 0.000 1.124 246 L CA -1.702 53.267 54.840 0.215 0.000 0.816 246 L CB 0.699 42.811 42.059 0.088 0.000 1.129 246 L HN -0.268 nan 8.230 nan 0.000 0.448 247 P HA 0.034 nan 4.420 nan 0.000 0.266 247 P C -0.749 176.594 177.300 0.070 0.000 1.195 247 P CA 0.149 63.352 63.100 0.172 0.000 0.768 247 P CB 0.450 32.259 31.700 0.182 0.000 0.838 248 L N 2.202 123.424 121.223 -0.002 0.000 2.312 248 L HA 0.181 4.521 4.340 -0.000 0.000 0.281 248 L C 1.362 178.158 176.870 -0.124 0.000 1.070 248 L CA 0.077 54.882 54.840 -0.059 0.000 0.805 248 L CB 0.912 42.895 42.059 -0.126 0.000 1.174 248 L HN 0.400 nan 8.230 nan 0.000 0.434 249 S N 0.343 115.983 115.700 -0.100 0.000 2.478 249 S HA 0.035 4.505 4.470 -0.000 0.000 0.222 249 S C -0.026 174.464 174.600 -0.182 0.000 1.008 249 S CA 0.241 58.372 58.200 -0.114 0.000 0.928 249 S CB -0.006 63.157 63.200 -0.063 0.000 0.781 249 S HN 0.726 nan 8.310 nan 0.000 0.518 250 D N -1.718 118.554 120.400 -0.213 0.000 2.622 250 D HA 0.300 4.940 4.640 -0.000 0.000 0.255 250 D C -1.704 174.419 176.300 -0.294 0.000 1.246 250 D CA -0.814 53.016 54.000 -0.284 0.000 0.795 250 D CB 0.567 41.291 40.800 -0.128 0.000 1.369 250 D HN 0.022 nan 8.370 nan 0.000 0.425 251 W N 1.108 122.274 121.300 -0.223 0.000 2.158 251 W HA 0.414 5.074 4.660 0.000 0.000 0.339 251 W C 0.419 176.762 176.519 -0.292 0.000 1.294 251 W CA -0.201 56.908 57.345 -0.394 0.000 1.231 251 W CB 0.548 29.461 29.460 -0.911 0.000 1.143 251 W HN 0.184 nan 8.180 nan 0.000 0.571 252 V N -0.211 119.755 119.914 0.088 0.000 2.971 252 V HA 0.837 4.957 4.120 -0.000 0.000 0.309 252 V C -0.094 176.141 176.094 0.235 0.000 1.130 252 V CA -1.896 60.470 62.300 0.110 0.000 0.964 252 V CB 0.895 32.742 31.823 0.040 0.000 1.029 252 V HN 0.803 nan 8.190 nan 0.000 0.427 253 A N 2.210 125.176 122.820 0.243 0.000 2.546 253 A HA 0.547 4.867 4.320 -0.000 0.000 0.243 253 A C 1.563 179.215 177.584 0.112 0.000 1.063 253 A CA 0.908 53.080 52.037 0.225 0.000 0.757 253 A CB -0.662 18.410 19.000 0.121 0.000 0.991 253 A HN 2.934 nan 8.150 nan 0.000 0.503 254 G N 0.932 109.796 108.800 0.107 0.000 2.175 254 G HA2 0.167 4.127 3.960 -0.000 0.000 0.244 254 G HA3 0.167 4.127 3.960 -0.000 0.000 0.244 254 G C 0.631 175.556 174.900 0.040 0.000 0.982 254 G CA 0.348 45.475 45.100 0.045 0.000 0.641 254 G HN 2.332 nan 8.290 nan 0.000 0.527 255 A N -0.209 122.688 122.820 0.129 0.000 2.591 255 A HA 0.484 4.804 4.320 -0.000 0.000 0.244 255 A C 0.712 178.339 177.584 0.073 0.000 1.031 255 A CA 1.321 53.444 52.037 0.143 0.000 0.767 255 A CB 0.085 19.315 19.000 0.384 0.000 0.942 255 A HN 0.856 nan 8.150 nan 0.000 0.514 256 R N 1.979 122.472 120.500 -0.013 0.000 2.343 256 R HA 0.524 4.864 4.340 -0.000 0.000 0.320 256 R C 0.368 176.608 176.300 -0.099 0.000 0.956 256 R CA 0.581 56.606 56.100 -0.126 0.000 0.836 256 R CB 1.425 31.534 30.300 -0.318 0.000 1.151 256 R HN 0.878 nan 8.270 nan 0.000 0.450 257 G N 5.091 113.845 108.800 -0.077 0.000 2.353 257 G HA2 0.499 4.459 3.960 -0.000 0.000 0.284 257 G HA3 0.499 4.459 3.960 -0.000 0.000 0.284 257 G C -0.361 174.484 174.900 -0.092 0.000 1.172 257 G CA -0.528 44.536 45.100 -0.060 0.000 0.854 257 G HN 0.691 nan 8.290 nan 0.000 0.485 258 I N 0.012 120.522 120.570 -0.101 0.000 2.647 258 I HA 0.852 5.022 4.170 -0.000 0.000 0.295 258 I C -1.205 174.941 176.117 0.048 0.000 1.078 258 I CA -1.316 59.964 61.300 -0.032 0.000 1.048 258 I CB 2.392 40.336 38.000 -0.093 0.000 1.239 258 I HN 0.416 nan 8.210 nan 0.000 0.421 259 V N 4.158 124.100 119.914 0.047 0.000 3.087 259 V HA 0.990 5.110 4.120 -0.000 0.000 0.306 259 V C -1.213 174.737 176.094 -0.240 0.000 1.187 259 V CA 0.101 62.348 62.300 -0.088 0.000 0.999 259 V CB 2.085 33.884 31.823 -0.039 0.000 1.049 259 V HN 1.334 nan 8.190 nan 0.000 0.431 260 A N 3.004 125.554 122.820 -0.451 0.000 2.604 260 A HA 1.035 5.355 4.320 -0.000 0.000 0.295 260 A C -0.316 177.148 177.584 -0.200 0.000 1.067 260 A CA 0.104 51.928 52.037 -0.354 0.000 0.683 260 A CB 1.649 20.202 19.000 -0.745 0.000 1.281 260 A HN 2.325 nan 8.150 nan 0.000 0.407 261 G N 0.060 108.760 108.800 -0.166 0.000 2.340 261 G HA2 0.714 4.674 3.960 -0.000 0.000 0.299 261 G HA3 0.714 4.674 3.960 -0.000 0.000 0.299 261 G C -1.402 173.148 174.900 -0.584 0.000 1.291 261 G CA -0.099 44.578 45.100 -0.705 0.000 0.841 261 G HN 1.592 nan 8.290 nan 0.000 0.500 262 R N -1.155 118.863 120.500 -0.804 0.000 2.668 262 R HA 0.726 5.066 4.340 -0.000 0.000 0.272 262 R C -1.734 174.323 176.300 -0.405 0.000 1.019 262 R CA -0.853 55.023 56.100 -0.373 0.000 0.894 262 R CB 1.294 31.495 30.300 -0.166 0.000 1.228 262 R HN 0.339 nan 8.270 nan 0.000 0.460 263 F N 1.313 121.258 119.950 -0.009 0.000 2.410 263 F HA 0.447 4.974 4.527 -0.000 0.000 0.324 263 F C -1.227 174.576 175.800 0.005 0.000 1.093 263 F CA -2.287 55.731 58.000 0.030 0.000 1.028 263 F CB 1.139 40.195 39.000 0.093 0.000 1.309 263 F HN 0.410 nan 8.300 nan 0.000 0.499 264 P HA -0.212 nan 4.420 nan 0.000 0.216 264 P C 0.962 178.310 177.300 0.079 0.000 1.154 264 P CA 1.728 64.889 63.100 0.102 0.000 0.865 264 P CB 0.079 31.832 31.700 0.087 0.000 0.789 265 E N -0.930 119.332 120.200 0.103 0.000 2.474 265 E HA 0.303 4.653 4.350 -0.000 0.000 0.195 265 E C 0.207 176.862 176.600 0.091 0.000 1.039 265 E CA 0.017 56.445 56.400 0.047 0.000 0.881 265 E CB 0.246 29.959 29.700 0.022 0.000 0.970 265 E HN 0.074 nan 8.360 nan 0.000 0.486 266 A N 0.719 123.652 122.820 0.189 0.000 2.590 266 A HA 0.578 4.898 4.320 -0.000 0.000 0.294 266 A C -1.386 176.348 177.584 0.250 0.000 1.046 266 A CA -0.814 51.386 52.037 0.272 0.000 0.684 266 A CB 1.081 20.308 19.000 0.379 0.000 1.279 266 A HN 0.110 nan 8.150 nan 0.000 0.415 267 R N 1.100 121.723 120.500 0.205 0.000 2.407 267 R HA 0.804 5.144 4.340 -0.000 0.000 0.303 267 R C -1.406 174.993 176.300 0.166 0.000 0.981 267 R CA -0.460 55.719 56.100 0.132 0.000 0.905 267 R CB 0.729 31.067 30.300 0.064 0.000 1.099 267 R HN 0.678 nan 8.270 nan 0.000 0.459 268 L N 6.031 127.367 121.223 0.188 0.000 2.370 268 L HA 0.650 4.990 4.340 -0.000 0.000 0.266 268 L C -0.359 176.603 176.870 0.154 0.000 1.002 268 L CA -1.134 53.826 54.840 0.200 0.000 0.818 268 L CB 2.033 44.270 42.059 0.296 0.000 1.325 268 L HN 0.665 nan 8.230 nan 0.000 0.418 269 I N -1.961 118.679 120.570 0.117 0.000 2.865 269 I HA 0.803 4.973 4.170 -0.000 0.000 0.302 269 I C -1.764 174.410 176.117 0.095 0.000 1.140 269 I CA -0.418 60.938 61.300 0.093 0.000 1.021 269 I CB 2.643 40.712 38.000 0.116 0.000 1.233 269 I HN 0.464 nan 8.210 nan 0.000 0.427 270 D N 1.966 122.418 120.400 0.085 0.000 2.653 270 D HA 0.494 5.134 4.640 -0.000 0.000 0.258 270 D C -1.959 174.387 176.300 0.076 0.000 1.252 270 D CA -0.265 53.785 54.000 0.084 0.000 0.777 270 D CB 2.655 43.501 40.800 0.076 0.000 1.339 270 D HN 0.991 nan 8.370 nan 0.000 0.422 271 N N 0.293 119.032 118.700 0.064 0.000 2.823 271 N HA 0.677 5.417 4.740 -0.000 0.000 0.251 271 N C -2.027 173.477 175.510 -0.011 0.000 1.392 271 N CA -0.824 52.228 53.050 0.003 0.000 0.864 271 N CB 1.904 40.371 38.487 -0.033 0.000 1.481 271 N HN 0.363 nan 8.380 nan 0.000 0.508 272 L N -1.038 120.145 121.223 -0.067 0.000 2.612 272 L HA 0.485 4.825 4.340 -0.000 0.000 0.256 272 L C -1.313 175.506 176.870 -0.085 0.000 0.949 272 L CA -0.466 54.349 54.840 -0.042 0.000 0.867 272 L CB 2.242 44.318 42.059 0.028 0.000 1.417 272 L HN 0.836 nan 8.230 nan 0.000 0.414 273 E N 1.810 121.967 120.200 -0.072 0.000 2.299 273 E HA 0.327 4.677 4.350 -0.000 0.000 0.272 273 E C 0.385 176.969 176.600 -0.026 0.000 1.043 273 E CA 0.196 56.561 56.400 -0.059 0.000 0.895 273 E CB 0.993 30.666 29.700 -0.045 0.000 1.011 273 E HN 0.596 nan 8.360 nan 0.000 0.432 274 V N 3.018 122.944 119.914 0.020 0.000 3.431 274 V HA 0.238 4.358 4.120 -0.000 0.000 0.253 274 V C 0.024 176.109 176.094 -0.014 0.000 1.184 274 V CA 0.068 62.386 62.300 0.030 0.000 1.104 274 V CB -0.497 31.409 31.823 0.139 0.000 0.799 274 V HN 0.625 nan 8.190 nan 0.000 0.462 275 Y N 2.017 122.247 120.300 -0.117 0.000 2.504 275 Y HA 0.749 5.299 4.550 -0.000 0.000 0.344 275 Y C -2.895 172.943 175.900 -0.103 0.000 1.023 275 Y CA -2.494 55.480 58.100 -0.208 0.000 1.020 275 Y CB 2.856 41.164 38.460 -0.254 0.000 1.282 275 Y HN -0.089 nan 8.280 nan 0.000 0.454 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.341 63.100 -1.265 0.000 0.800 276 P CB 0.000 31.160 31.700 -0.900 0.000 0.726