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 3m84_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXAGLKYE DAGVNIEAGN QAVERXKQHV KKTFTQDVLT GLGSFGSLYS DATA SEQUENCE LKNIINNYDD PVLVQSIDGV GTKTKVAVXC GKFENLGYDL FSAATNDIVV DATA SEQUENCE XGAKPITFLD YVAHDKLDPA IXEELVKGXS KACAECGVSL VGGETAEXPG DATA SEQUENCE VYQAGEIDXV GVITGIVDRK RIINGENIKE GDIVFGLSSS GLHTNGYSFA DATA SEQUENCE RKLFFDVAGN KHTDTYPELE GKTIGDVLLE PHINYTNIIH DFLDNGVDIK DATA SEQUENCE GXAHITGGGF IENIPRVLPQ GLGAQIDKDS FATPAIFKLX QRIGDISEFE DATA SEQUENCE XYRSFNXGIG XTIIASQDQF DKXQELAKKH TNTKLYQIGK ITNSGKVEII 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.605 174.600 0.008 0.000 1.055 -2 S CA 0.000 58.204 58.200 0.006 0.000 1.107 -2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 -1 N N -0.444 118.261 118.700 0.010 0.000 2.740 -1 N HA -0.137 4.602 4.740 -0.002 0.000 0.248 -1 N C 0.350 175.870 175.510 0.016 0.000 1.062 -1 N CA 1.041 54.099 53.050 0.013 0.000 0.704 -1 N CB -1.905 36.589 38.487 0.012 0.000 0.968 -1 N HN 1.337 nan 8.380 nan 0.000 0.547 3 G N 0.020 108.860 108.800 0.068 0.000 2.171 3 G HA2 -0.146 3.812 3.960 -0.002 0.000 0.238 3 G HA3 -0.146 3.812 3.960 -0.002 0.000 0.238 3 G C -0.041 174.898 174.900 0.065 0.000 1.039 3 G CA 0.462 45.589 45.100 0.046 0.000 0.759 3 G HN 0.832 nan 8.290 nan 0.000 0.501 4 L N -0.639 120.661 121.223 0.129 0.000 2.375 4 L HA 0.572 4.911 4.340 -0.002 0.000 0.268 4 L C 0.842 177.811 176.870 0.164 0.000 1.058 4 L CA -0.971 53.977 54.840 0.179 0.000 0.803 4 L CB 1.477 43.691 42.059 0.260 0.000 1.212 4 L HN 0.115 nan 8.230 nan 0.000 0.451 5 K N 2.433 122.926 120.400 0.155 0.000 2.264 5 K HA 0.409 4.728 4.320 -0.002 0.000 0.277 5 K C -1.716 174.999 176.600 0.192 0.000 1.067 5 K CA -0.301 56.034 56.287 0.081 0.000 0.900 5 K CB 0.476 33.008 32.500 0.053 0.000 1.124 5 K HN 0.501 nan 8.250 nan 0.000 0.469 6 Y N 0.296 120.603 120.300 0.011 0.000 2.662 6 Y HA 0.487 5.035 4.550 -0.003 0.000 0.334 6 Y C -1.679 174.228 175.900 0.012 0.000 1.185 6 Y CA -1.207 56.900 58.100 0.012 0.000 1.074 6 Y CB 1.199 39.666 38.460 0.011 0.000 1.330 6 Y HN 0.361 nan 8.280 nan 0.000 0.458 7 E N 0.981 121.254 120.200 0.122 0.000 2.390 7 E HA 0.191 4.539 4.350 -0.002 0.000 0.280 7 E C -1.815 174.851 176.600 0.110 0.000 0.992 7 E CA -0.884 55.538 56.400 0.037 0.000 0.790 7 E CB 2.419 32.108 29.700 -0.019 0.000 1.248 7 E HN 0.737 nan 8.360 nan 0.000 0.447 8 D N 0.944 121.397 120.400 0.088 0.000 2.443 8 D HA 0.119 4.758 4.640 -0.002 0.000 0.239 8 D C 1.018 177.346 176.300 0.047 0.000 1.136 8 D CA 0.238 54.283 54.000 0.075 0.000 0.879 8 D CB 1.246 42.082 40.800 0.059 0.000 1.195 8 D HN 0.552 nan 8.370 nan 0.000 0.443 9 A N 2.565 125.413 122.820 0.046 0.000 1.940 9 A HA -0.075 4.243 4.320 -0.002 0.000 0.219 9 A C 1.858 179.441 177.584 -0.001 0.000 1.176 9 A CA 1.744 53.796 52.037 0.026 0.000 0.631 9 A CB -0.455 18.572 19.000 0.045 0.000 0.814 9 A HN 0.605 nan 8.150 nan 0.000 0.446 10 G N -0.875 107.935 108.800 0.018 0.000 3.314 10 G HA2 0.354 4.312 3.960 -0.002 0.000 0.238 10 G HA3 0.354 4.312 3.960 -0.002 0.000 0.238 10 G C 0.408 175.317 174.900 0.014 0.000 1.184 10 G CA 0.388 45.495 45.100 0.011 0.000 0.806 10 G HN 0.467 nan 8.290 nan 0.000 0.536 11 V N 0.574 120.495 119.914 0.012 0.000 2.790 11 V HA -0.046 4.073 4.120 -0.002 0.000 0.304 11 V C 0.341 176.445 176.094 0.017 0.000 1.142 11 V CA 0.143 62.451 62.300 0.013 0.000 1.282 11 V CB 0.124 31.950 31.823 0.006 0.000 0.877 11 V HN 0.425 nan 8.190 nan 0.000 0.504 12 N N 4.126 122.838 118.700 0.021 0.000 2.434 12 N HA 0.433 5.172 4.740 -0.002 0.000 0.266 12 N C -0.072 175.452 175.510 0.023 0.000 1.223 12 N CA -0.314 52.754 53.050 0.031 0.000 0.972 12 N CB 1.113 39.617 38.487 0.029 0.000 1.207 12 N HN 0.822 nan 8.380 nan 0.000 0.525 13 I N 0.154 120.744 120.570 0.032 0.000 2.529 13 I HA 0.087 4.255 4.170 -0.002 0.000 0.284 13 I C 0.008 176.129 176.117 0.008 0.000 1.082 13 I CA -0.441 60.870 61.300 0.018 0.000 1.406 13 I CB 0.492 38.505 38.000 0.022 0.000 1.405 13 I HN 0.544 nan 8.210 nan 0.000 0.548 14 E N 5.136 125.335 120.200 -0.003 0.000 2.565 14 E HA 0.030 4.379 4.350 -0.002 0.000 0.268 14 E C 0.092 176.687 176.600 -0.009 0.000 1.000 14 E CA 0.229 56.623 56.400 -0.008 0.000 0.964 14 E CB 0.418 30.111 29.700 -0.013 0.000 0.955 14 E HN 0.748 nan 8.360 nan 0.000 0.459 15 A N 2.300 125.112 122.820 -0.013 0.000 2.488 15 A HA 0.423 4.742 4.320 -0.002 0.000 0.249 15 A C 1.257 178.831 177.584 -0.016 0.000 1.083 15 A CA 0.544 52.572 52.037 -0.016 0.000 0.768 15 A CB -0.095 18.894 19.000 -0.018 0.000 1.017 15 A HN 0.816 nan 8.150 nan 0.000 0.496 16 G N 1.866 110.655 108.800 -0.018 0.000 2.279 16 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.223 16 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.223 16 G C 0.508 175.398 174.900 -0.016 0.000 1.015 16 G CA 0.126 45.215 45.100 -0.018 0.000 0.621 16 G HN 0.993 nan 8.290 nan 0.000 0.506 17 N N 1.764 120.456 118.700 -0.014 0.000 2.294 17 N HA -0.008 4.731 4.740 -0.002 0.000 0.263 17 N C 1.731 177.234 175.510 -0.012 0.000 1.281 17 N CA 0.840 53.883 53.050 -0.012 0.000 0.846 17 N CB 0.722 39.203 38.487 -0.010 0.000 1.061 17 N HN 0.586 nan 8.380 nan 0.000 0.478 18 Q N 4.212 124.003 119.800 -0.014 0.000 2.368 18 Q HA -0.187 4.152 4.340 -0.002 0.000 0.210 18 Q C 1.070 177.061 176.000 -0.015 0.000 0.982 18 Q CA 1.724 57.517 55.803 -0.017 0.000 0.884 18 Q CB -0.152 28.576 28.738 -0.017 0.000 0.933 18 Q HN 0.687 nan 8.270 nan 0.000 0.460 19 A N 0.457 123.273 122.820 -0.006 0.000 1.873 19 A HA -0.097 4.222 4.320 -0.002 0.000 0.215 19 A C 2.347 179.949 177.584 0.030 0.000 1.186 19 A CA 1.583 53.623 52.037 0.005 0.000 0.616 19 A CB -0.669 18.331 19.000 0.000 0.000 0.823 19 A HN 0.258 nan 8.150 nan 0.000 0.442 20 V N 0.311 120.251 119.914 0.043 0.000 2.343 20 V HA -0.247 3.872 4.120 -0.002 0.000 0.247 20 V C 2.584 178.714 176.094 0.061 0.000 1.051 20 V CA 2.429 64.785 62.300 0.094 0.000 1.036 20 V CB -0.816 31.035 31.823 0.046 0.000 0.654 20 V HN 0.783 nan 8.190 nan 0.000 0.451 21 E N 0.799 120.995 120.200 -0.006 0.000 2.072 21 E HA -0.132 4.217 4.350 -0.002 0.000 0.191 21 E C 1.569 178.123 176.600 -0.076 0.000 0.985 21 E CA 0.769 57.145 56.400 -0.040 0.000 0.801 21 E CB -0.100 29.571 29.700 -0.048 0.000 0.750 21 E HN 0.560 nan 8.360 nan 0.000 0.452 25 Q N 0.885 120.615 119.800 -0.116 0.000 2.119 25 Q HA -0.097 4.241 4.340 -0.002 0.000 0.201 25 Q C 1.727 177.649 176.000 -0.130 0.000 0.972 25 Q CA 1.568 57.275 55.803 -0.161 0.000 0.847 25 Q CB -0.174 28.444 28.738 -0.200 0.000 0.903 25 Q HN 0.415 nan 8.270 nan 0.000 0.433 26 H N -0.141 118.904 119.070 -0.041 0.000 2.353 26 H HA -0.038 4.517 4.556 -0.002 0.000 0.300 26 H C 2.316 177.581 175.328 -0.105 0.000 1.090 26 H CA 1.105 57.114 56.048 -0.065 0.000 1.327 26 H CB -0.428 29.306 29.762 -0.046 0.000 1.383 26 H HN 0.007 nan 8.280 nan 0.000 0.508 27 V N 1.651 121.586 119.914 0.035 0.000 2.358 27 V HA -0.252 3.866 4.120 -0.002 0.000 0.246 27 V C 2.446 178.300 176.094 -0.399 0.000 1.047 27 V CA 2.199 64.475 62.300 -0.041 0.000 1.035 27 V CB -0.398 31.504 31.823 0.131 0.000 0.658 27 V HN 0.500 nan 8.190 nan 0.000 0.452 28 K N 0.655 120.734 120.400 -0.536 0.000 2.283 28 K HA -0.142 4.176 4.320 -0.002 0.000 0.202 28 K C 1.876 178.063 176.600 -0.689 0.000 1.048 28 K CA 1.443 57.077 56.287 -1.087 0.000 0.948 28 K CB -0.339 31.817 32.500 -0.573 0.000 0.742 28 K HN 0.294 nan 8.250 nan 0.000 0.458 29 K N 0.720 120.930 120.400 -0.317 0.000 2.280 29 K HA -0.087 4.232 4.320 -0.002 0.000 0.202 29 K C 1.886 178.419 176.600 -0.112 0.000 1.047 29 K CA 1.653 57.846 56.287 -0.156 0.000 0.942 29 K CB -0.183 32.273 32.500 -0.073 0.000 0.739 29 K HN 0.556 nan 8.250 nan 0.000 0.457 30 T N -1.183 113.291 114.554 -0.133 0.000 3.085 30 T HA 0.007 4.356 4.350 -0.002 0.000 0.263 30 T C 0.554 175.387 174.700 0.222 0.000 1.127 30 T CA -0.074 62.040 62.100 0.023 0.000 1.103 30 T CB -0.157 68.752 68.868 0.069 0.000 0.921 30 T HN -0.191 nan 8.240 nan 0.000 0.510 31 F N 4.139 124.120 119.950 0.053 0.000 2.495 31 F HA 0.401 4.926 4.527 -0.003 0.000 0.365 31 F C 1.513 177.348 175.800 0.059 0.000 1.090 31 F CA -1.550 56.492 58.000 0.069 0.000 1.235 31 F CB 0.195 39.231 39.000 0.060 0.000 1.119 31 F HN 0.187 nan 8.300 nan 0.000 0.562 32 T N -0.173 114.540 114.554 0.265 0.000 2.849 32 T HA 0.217 4.565 4.350 -0.002 0.000 0.276 32 T C 0.983 175.742 174.700 0.097 0.000 0.971 32 T CA -0.607 61.588 62.100 0.158 0.000 0.949 32 T CB 0.822 69.783 68.868 0.154 0.000 1.093 32 T HN 0.665 nan 8.240 nan 0.000 0.545 33 Q N -0.181 119.647 119.800 0.046 0.000 2.437 33 Q HA -0.097 4.242 4.340 -0.002 0.000 0.210 33 Q C 0.578 176.536 176.000 -0.070 0.000 0.972 33 Q CA 1.245 57.050 55.803 0.003 0.000 0.903 33 Q CB -0.273 28.466 28.738 0.001 0.000 0.967 33 Q HN 0.624 nan 8.270 nan 0.000 0.486 34 D N 0.852 121.175 120.400 -0.129 0.000 2.340 34 D HA 0.074 4.713 4.640 -0.002 0.000 0.220 34 D C -0.064 176.008 176.300 -0.379 0.000 1.039 34 D CA 0.149 53.951 54.000 -0.331 0.000 0.866 34 D CB 0.556 40.997 40.800 -0.598 0.000 0.913 34 D HN 0.066 nan 8.370 nan 0.000 0.523 35 V N 1.916 121.694 119.914 -0.226 0.000 2.583 35 V HA 0.207 4.326 4.120 -0.002 0.000 0.287 35 V C 0.532 176.477 176.094 -0.247 0.000 1.051 35 V CA -0.267 61.876 62.300 -0.262 0.000 1.010 35 V CB 1.488 33.034 31.823 -0.463 0.000 0.988 35 V HN -0.060 nan 8.190 nan 0.000 0.478 36 L N 3.189 124.284 121.223 -0.214 0.000 2.303 36 L HA 0.581 4.920 4.340 -0.002 0.000 0.266 36 L C 0.659 177.442 176.870 -0.145 0.000 1.011 36 L CA -0.792 53.958 54.840 -0.150 0.000 0.818 36 L CB 2.221 44.217 42.059 -0.104 0.000 1.326 36 L HN 0.746 nan 8.230 nan 0.000 0.435 37 T N -1.459 113.042 114.554 -0.087 0.000 2.903 37 T HA 0.451 4.800 4.350 -0.002 0.000 0.314 37 T C 0.256 174.930 174.700 -0.043 0.000 1.078 37 T CA -0.054 62.013 62.100 -0.055 0.000 1.114 37 T CB 1.338 70.193 68.868 -0.023 0.000 0.987 37 T HN 0.764 nan 8.240 nan 0.000 0.548 38 G N 1.137 109.923 108.800 -0.023 0.000 3.259 38 G HA2 0.633 4.591 3.960 -0.002 0.000 0.178 38 G HA3 0.633 4.591 3.960 -0.002 0.000 0.178 38 G C -1.189 173.712 174.900 0.002 0.000 1.129 38 G CA -1.199 43.896 45.100 -0.008 0.000 0.816 38 G HN 0.794 nan 8.290 nan 0.000 0.634 39 L N 0.581 121.812 121.223 0.013 0.000 2.346 39 L HA 0.659 4.998 4.340 -0.002 0.000 0.276 39 L C 0.732 177.614 176.870 0.020 0.000 1.006 39 L CA 0.076 54.923 54.840 0.012 0.000 0.817 39 L CB 1.365 43.431 42.059 0.012 0.000 1.272 39 L HN 1.227 nan 8.230 nan 0.000 0.421 40 G N 1.482 110.285 108.800 0.004 0.000 2.757 40 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.638 40 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.638 40 G C 0.422 175.293 174.900 -0.048 0.000 1.344 40 G CA -0.172 44.926 45.100 -0.003 0.000 0.855 40 G HN 0.585 nan 8.290 nan 0.000 0.537 41 S N -0.697 114.934 115.700 -0.115 0.000 2.383 41 S HA -0.015 4.454 4.470 -0.002 0.000 0.229 41 S C 1.465 175.765 174.600 -0.499 0.000 1.030 41 S CA 2.389 60.372 58.200 -0.362 0.000 1.002 41 S CB -0.202 62.679 63.200 -0.531 0.000 0.829 41 S HN 0.516 nan 8.310 nan 0.000 0.467 42 F N 0.860 120.844 119.950 0.057 0.000 2.698 42 F HA 0.399 4.926 4.527 -0.000 0.000 0.304 42 F C 1.119 176.979 175.800 0.100 0.000 1.108 42 F CA -0.817 57.237 58.000 0.089 0.000 1.263 42 F CB 0.070 39.116 39.000 0.077 0.000 1.013 42 F HN 0.051 nan 8.300 nan 0.000 0.532 43 G N 0.169 109.074 108.800 0.174 0.000 2.338 43 G HA2 0.517 4.476 3.960 -0.002 0.000 0.298 43 G HA3 0.517 4.476 3.960 -0.002 0.000 0.298 43 G C -0.393 174.554 174.900 0.078 0.000 1.140 43 G CA -0.066 45.106 45.100 0.120 0.000 0.860 43 G HN 0.127 nan 8.290 nan 0.000 0.470 44 S N 0.140 115.866 115.700 0.044 0.000 2.697 44 S HA 0.716 5.184 4.470 -0.002 0.000 0.289 44 S C -0.485 174.095 174.600 -0.032 0.000 1.149 44 S CA -0.597 57.570 58.200 -0.056 0.000 0.850 44 S CB 1.554 64.613 63.200 -0.234 0.000 1.151 44 S HN 0.528 nan 8.310 nan 0.000 0.491 45 L N 0.786 121.975 121.223 -0.057 0.000 2.279 45 L HA 0.639 4.977 4.340 -0.002 0.000 0.262 45 L C -1.518 175.367 176.870 0.026 0.000 1.019 45 L CA -0.922 53.916 54.840 -0.004 0.000 0.823 45 L CB 1.155 43.203 42.059 -0.018 0.000 1.358 45 L HN 0.716 nan 8.230 nan 0.000 0.432 46 Y N 0.466 120.724 120.300 -0.070 0.000 2.327 46 Y HA 0.333 4.882 4.550 -0.002 0.000 0.325 46 Y C -0.015 175.856 175.900 -0.048 0.000 0.999 46 Y CA -0.536 57.526 58.100 -0.064 0.000 1.195 46 Y CB 1.919 40.352 38.460 -0.044 0.000 1.132 46 Y HN 0.541 nan 8.280 nan 0.000 0.455 47 S N 5.878 121.300 115.700 -0.463 0.000 2.510 47 S HA 0.204 4.673 4.470 -0.002 0.000 0.279 47 S C 0.672 175.050 174.600 -0.370 0.000 1.284 47 S CA -0.303 57.705 58.200 -0.320 0.000 1.059 47 S CB 0.360 63.400 63.200 -0.267 0.000 0.901 47 S HN 0.904 nan 8.310 nan 0.000 0.491 48 L N 4.108 125.268 121.223 -0.105 0.000 2.558 48 L HA 0.153 4.492 4.340 -0.002 0.000 0.225 48 L C 2.292 179.151 176.870 -0.019 0.000 1.128 48 L CA 0.061 54.903 54.840 0.003 0.000 0.868 48 L CB -0.319 41.771 42.059 0.052 0.000 1.006 48 L HN 0.584 nan 8.230 nan 0.000 0.454 49 K N 1.149 121.518 120.400 -0.053 0.000 2.034 49 K HA -0.226 4.092 4.320 -0.002 0.000 0.214 49 K C 1.815 178.415 176.600 0.000 0.000 1.051 49 K CA 1.859 58.131 56.287 -0.025 0.000 0.931 49 K CB -0.167 32.310 32.500 -0.039 0.000 0.715 49 K HN 0.203 nan 8.250 nan 0.000 0.446 50 N N 0.147 118.838 118.700 -0.014 0.000 2.106 50 N HA -0.133 4.606 4.740 -0.002 0.000 0.188 50 N C 1.891 177.452 175.510 0.084 0.000 1.029 50 N CA 1.445 54.511 53.050 0.028 0.000 0.848 50 N CB -0.303 38.191 38.487 0.011 0.000 1.007 50 N HN 0.271 nan 8.380 nan 0.000 0.423 51 I N 1.644 122.270 120.570 0.094 0.000 2.394 51 I HA -0.114 4.055 4.170 -0.002 0.000 0.251 51 I C 1.937 178.134 176.117 0.133 0.000 1.136 51 I CA 0.835 62.218 61.300 0.140 0.000 1.425 51 I CB 0.011 38.097 38.000 0.144 0.000 1.079 51 I HN 0.160 nan 8.210 nan 0.000 0.425 52 I N -1.980 118.631 120.570 0.068 0.000 3.783 52 I HA 0.006 4.175 4.170 -0.002 0.000 0.310 52 I C 2.001 178.239 176.117 0.201 0.000 1.274 52 I CA 0.552 61.891 61.300 0.064 0.000 1.294 52 I CB -0.951 37.040 38.000 -0.014 0.000 1.051 52 I HN 0.231 nan 8.210 nan 0.000 0.435 53 N N 3.598 122.390 118.700 0.154 0.000 2.133 53 N HA -0.308 4.431 4.740 -0.002 0.000 0.193 53 N C 1.112 176.712 175.510 0.150 0.000 1.012 53 N CA 2.665 55.789 53.050 0.123 0.000 0.871 53 N CB -0.542 37.998 38.487 0.088 0.000 1.011 53 N HN 0.533 nan 8.380 nan 0.000 0.435 54 N N -0.852 117.988 118.700 0.233 0.000 2.300 54 N HA -0.022 4.717 4.740 -0.002 0.000 0.179 54 N C -0.136 175.408 175.510 0.055 0.000 1.016 54 N CA 0.718 53.824 53.050 0.093 0.000 0.876 54 N CB -0.274 38.178 38.487 -0.059 0.000 0.979 54 N HN 0.419 nan 8.380 nan 0.000 0.432 55 Y N 0.623 120.942 120.300 0.032 0.000 2.320 55 Y HA 0.216 4.765 4.550 -0.002 0.000 0.334 55 Y C 0.804 176.719 175.900 0.024 0.000 1.055 55 Y CA -0.998 57.120 58.100 0.030 0.000 1.143 55 Y CB 1.174 39.654 38.460 0.033 0.000 1.193 55 Y HN -0.135 nan 8.280 nan 0.000 0.477 56 D N 0.684 121.173 120.400 0.149 0.000 2.162 56 D HA -0.104 4.535 4.640 -0.002 0.000 0.203 56 D C 0.096 176.454 176.300 0.097 0.000 0.967 56 D CA 1.543 55.601 54.000 0.096 0.000 0.840 56 D CB 0.221 41.056 40.800 0.059 0.000 0.972 56 D HN 0.507 nan 8.370 nan 0.000 0.482 57 D N 0.137 120.608 120.400 0.120 0.000 2.443 57 D HA 0.160 4.799 4.640 -0.002 0.000 0.281 57 D C -2.728 173.644 176.300 0.119 0.000 1.210 57 D CA -2.124 51.931 54.000 0.092 0.000 0.875 57 D CB 1.308 42.148 40.800 0.066 0.000 1.125 57 D HN -0.075 nan 8.370 nan 0.000 0.503 58 P HA 0.070 nan 4.420 nan 0.000 0.271 58 P C -0.359 176.926 177.300 -0.025 0.000 1.220 58 P CA -0.299 62.792 63.100 -0.016 0.000 0.768 58 P CB 1.424 33.026 31.700 -0.164 0.000 0.848 59 V N 5.046 124.944 119.914 -0.026 0.000 2.495 59 V HA 0.213 4.332 4.120 -0.002 0.000 0.298 59 V C 0.350 176.420 176.094 -0.039 0.000 1.031 59 V CA -0.922 61.370 62.300 -0.013 0.000 0.871 59 V CB 1.805 33.641 31.823 0.022 0.000 0.988 59 V HN 0.391 nan 8.190 nan 0.000 0.432 60 L N 6.105 127.306 121.223 -0.037 0.000 2.319 60 L HA 0.516 4.855 4.340 -0.002 0.000 0.280 60 L C -0.310 176.543 176.870 -0.028 0.000 1.099 60 L CA 0.537 55.351 54.840 -0.043 0.000 0.828 60 L CB 1.343 43.379 42.059 -0.038 0.000 1.150 60 L HN 0.478 nan 8.230 nan 0.000 0.442 61 V N 5.432 125.328 119.914 -0.031 0.000 2.444 61 V HA 0.540 4.659 4.120 -0.002 0.000 0.294 61 V C -0.396 175.681 176.094 -0.029 0.000 1.022 61 V CA -0.656 61.632 62.300 -0.020 0.000 0.850 61 V CB 1.512 33.329 31.823 -0.010 0.000 0.992 61 V HN 0.793 nan 8.190 nan 0.000 0.426 62 Q N 2.155 121.940 119.800 -0.026 0.000 2.421 62 Q HA 0.811 5.149 4.340 -0.002 0.000 0.280 62 Q C -0.986 174.997 176.000 -0.027 0.000 1.085 62 Q CA -0.600 55.184 55.803 -0.032 0.000 0.807 62 Q CB 2.808 31.525 28.738 -0.035 0.000 1.405 62 Q HN 0.691 nan 8.270 nan 0.000 0.419 63 S N 1.230 116.911 115.700 -0.032 0.000 2.537 63 S HA 0.696 5.164 4.470 -0.002 0.000 0.270 63 S C -1.905 172.677 174.600 -0.029 0.000 1.142 63 S CA -0.581 57.605 58.200 -0.024 0.000 0.870 63 S CB 1.278 64.467 63.200 -0.017 0.000 1.112 63 S HN 0.612 nan 8.310 nan 0.000 0.466 64 I N 2.846 123.403 120.570 -0.021 0.000 2.545 64 I HA 0.688 4.857 4.170 -0.002 0.000 0.292 64 I C -1.632 174.485 176.117 -0.001 0.000 1.040 64 I CA -0.224 61.060 61.300 -0.026 0.000 1.068 64 I CB 1.708 39.682 38.000 -0.043 0.000 1.251 64 I HN 0.681 nan 8.210 nan 0.000 0.424 65 D N 3.624 124.032 120.400 0.014 0.000 2.622 65 D HA 0.576 5.215 4.640 -0.002 0.000 0.255 65 D C -1.024 175.312 176.300 0.060 0.000 1.246 65 D CA -0.124 53.900 54.000 0.040 0.000 0.795 65 D CB 2.471 43.303 40.800 0.054 0.000 1.369 65 D HN 0.705 nan 8.370 nan 0.000 0.425 66 G N -0.517 108.329 108.800 0.076 0.000 2.489 66 G HA2 0.440 4.399 3.960 -0.002 0.000 0.327 66 G HA3 0.440 4.399 3.960 -0.002 0.000 0.327 66 G C 0.587 175.553 174.900 0.110 0.000 1.189 66 G CA -0.273 44.885 45.100 0.097 0.000 0.962 66 G HN 0.333 nan 8.290 nan 0.000 0.486 67 V N 0.686 120.669 119.914 0.115 0.000 2.379 67 V HA 0.408 4.526 4.120 -0.002 0.000 0.245 67 V C 1.606 177.773 176.094 0.123 0.000 1.044 67 V CA 2.842 65.212 62.300 0.116 0.000 1.036 67 V CB -0.864 31.017 31.823 0.097 0.000 0.664 67 V HN 2.194 nan 8.190 nan 0.000 0.453 68 G N -0.355 108.516 108.800 0.118 0.000 2.587 68 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.212 68 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.212 68 G C 0.541 175.512 174.900 0.118 0.000 1.327 68 G CA 0.530 45.707 45.100 0.128 0.000 0.898 68 G HN 1.244 nan 8.290 nan 0.000 0.551 69 T N -1.112 113.530 114.554 0.147 0.000 3.163 69 T HA 0.112 4.461 4.350 -0.002 0.000 0.260 69 T C 1.871 176.634 174.700 0.106 0.000 1.156 69 T CA 1.722 63.910 62.100 0.147 0.000 1.072 69 T CB 0.012 68.989 68.868 0.183 0.000 0.937 69 T HN 0.774 nan 8.240 nan 0.000 0.528 70 K N 1.557 121.944 120.400 -0.020 0.000 2.211 70 K HA -0.178 4.141 4.320 -0.002 0.000 0.204 70 K C 2.395 178.899 176.600 -0.161 0.000 1.047 70 K CA 1.761 57.829 56.287 -0.365 0.000 0.935 70 K CB -0.620 31.434 32.500 -0.744 0.000 0.728 70 K HN 0.665 nan 8.250 nan 0.000 0.452 71 T N -0.979 113.556 114.554 -0.032 0.000 2.759 71 T HA -0.179 4.170 4.350 -0.002 0.000 0.269 71 T C 1.601 176.320 174.700 0.030 0.000 1.042 71 T CA 1.465 63.582 62.100 0.028 0.000 1.140 71 T CB -0.204 68.715 68.868 0.085 0.000 0.864 71 T HN 0.304 nan 8.240 nan 0.000 0.455 72 K N 0.669 121.097 120.400 0.046 0.000 2.148 72 K HA 0.043 4.362 4.320 -0.002 0.000 0.204 72 K C 2.368 178.972 176.600 0.007 0.000 1.050 72 K CA 1.116 57.435 56.287 0.054 0.000 0.942 72 K CB -0.358 32.199 32.500 0.094 0.000 0.724 72 K HN 0.254 nan 8.250 nan 0.000 0.446 73 V N 1.269 121.183 119.914 -0.001 0.000 2.379 73 V HA -0.188 3.931 4.120 -0.002 0.000 0.245 73 V C 2.342 178.320 176.094 -0.193 0.000 1.044 73 V CA 1.860 64.140 62.300 -0.034 0.000 1.036 73 V CB -0.583 31.286 31.823 0.078 0.000 0.664 73 V HN 0.325 nan 8.190 nan 0.000 0.453 74 A N -0.138 122.541 122.820 -0.235 0.000 1.908 74 A HA -0.089 4.229 4.320 -0.002 0.000 0.218 74 A C 1.575 178.768 177.584 -0.650 0.000 1.181 74 A CA 1.422 53.185 52.037 -0.457 0.000 0.627 74 A CB -0.582 18.191 19.000 -0.378 0.000 0.818 74 A HN 0.317 nan 8.150 nan 0.000 0.445 78 G N 1.902 110.423 108.800 -0.464 0.000 2.225 78 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.267 78 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.267 78 G C -0.391 174.266 174.900 -0.406 0.000 1.024 78 G CA 0.810 45.719 45.100 -0.317 0.000 0.784 78 G HN 0.647 nan 8.290 nan 0.000 0.507 79 K N -0.867 119.106 120.400 -0.710 0.000 2.502 79 K HA 0.596 4.914 4.320 -0.002 0.000 0.254 79 K C -0.280 175.940 176.600 -0.633 0.000 0.947 79 K CA -0.863 55.141 56.287 -0.471 0.000 0.834 79 K CB 0.970 33.288 32.500 -0.304 0.000 1.112 79 K HN 0.055 nan 8.250 nan 0.000 0.427 80 F N 1.162 121.068 119.950 -0.073 0.000 2.746 80 F HA 0.049 4.575 4.527 -0.002 0.000 0.320 80 F C 1.754 177.521 175.800 -0.055 0.000 1.097 80 F CA -0.405 57.556 58.000 -0.064 0.000 1.195 80 F CB 0.450 39.412 39.000 -0.063 0.000 1.056 80 F HN 0.592 nan 8.300 nan 0.000 0.562 81 E N 0.568 120.806 120.200 0.064 0.000 2.048 81 E HA -0.263 4.086 4.350 -0.002 0.000 0.202 81 E C 0.946 177.552 176.600 0.010 0.000 1.021 81 E CA 2.006 58.416 56.400 0.016 0.000 0.825 81 E CB -0.551 29.131 29.700 -0.029 0.000 0.756 81 E HN 0.231 nan 8.360 nan 0.000 0.454 82 N N 0.221 118.909 118.700 -0.019 0.000 2.461 82 N HA -0.007 4.732 4.740 -0.002 0.000 0.188 82 N C 1.449 176.993 175.510 0.056 0.000 1.134 82 N CA 0.294 53.334 53.050 -0.015 0.000 0.878 82 N CB 0.148 38.595 38.487 -0.067 0.000 0.972 82 N HN 0.174 nan 8.380 nan 0.000 0.456 83 L N 0.447 121.707 121.223 0.063 0.000 2.131 83 L HA 0.185 4.524 4.340 -0.002 0.000 0.206 83 L C 2.036 178.972 176.870 0.109 0.000 1.087 83 L CA 1.085 55.972 54.840 0.080 0.000 0.767 83 L CB -0.737 41.385 42.059 0.105 0.000 0.917 83 L HN 0.098 nan 8.230 nan 0.000 0.441 84 G N -1.838 107.026 108.800 0.108 0.000 2.422 84 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.218 84 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.218 84 G C 1.581 176.542 174.900 0.101 0.000 1.140 84 G CA 0.869 46.026 45.100 0.095 0.000 0.775 84 G HN 0.484 nan 8.290 nan 0.000 0.545 85 Y N 1.378 121.664 120.300 -0.024 0.000 2.200 85 Y HA -0.093 4.456 4.550 -0.002 0.000 0.290 85 Y C 2.559 178.457 175.900 -0.002 0.000 1.137 85 Y CA 1.547 59.619 58.100 -0.046 0.000 1.163 85 Y CB 0.135 38.553 38.460 -0.070 0.000 0.988 85 Y HN 0.139 nan 8.280 nan 0.000 0.518 86 D N 0.358 120.908 120.400 0.250 0.000 2.116 86 D HA -0.237 4.401 4.640 -0.002 0.000 0.193 86 D C 2.125 178.463 176.300 0.064 0.000 0.998 86 D CA 1.676 55.778 54.000 0.169 0.000 0.836 86 D CB -0.506 40.374 40.800 0.133 0.000 0.951 86 D HN 0.382 nan 8.370 nan 0.000 0.449 87 L N 0.145 121.420 121.223 0.087 0.000 2.012 87 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 87 L C 2.223 179.118 176.870 0.043 0.000 1.073 87 L CA 1.453 56.355 54.840 0.103 0.000 0.748 87 L CB -0.792 41.378 42.059 0.185 0.000 0.891 87 L HN -0.037 nan 8.230 nan 0.000 0.431 88 F N -0.227 119.580 119.950 -0.239 0.000 2.095 88 F HA -0.239 4.287 4.527 -0.003 0.000 0.298 88 F C 2.458 178.000 175.800 -0.430 0.000 1.104 88 F CA 2.014 59.674 58.000 -0.566 0.000 1.232 88 F CB -0.484 38.008 39.000 -0.847 0.000 0.987 88 F HN 0.118 nan 8.300 nan 0.000 0.475 89 S N 0.494 116.016 115.700 -0.297 0.000 2.368 89 S HA -0.143 4.326 4.470 -0.002 0.000 0.224 89 S C 2.305 176.530 174.600 -0.625 0.000 1.029 89 S CA 0.928 58.852 58.200 -0.461 0.000 0.988 89 S CB -0.877 62.086 63.200 -0.395 0.000 0.838 89 S HN 0.549 nan 8.310 nan 0.000 0.462 90 A N 1.531 124.043 122.820 -0.514 0.000 1.908 90 A HA 0.007 4.326 4.320 -0.002 0.000 0.218 90 A C 2.303 179.824 177.584 -0.104 0.000 1.181 90 A CA 1.873 53.765 52.037 -0.241 0.000 0.627 90 A CB -0.956 18.034 19.000 -0.016 0.000 0.818 90 A HN 0.534 nan 8.150 nan 0.000 0.445 91 A N -1.720 121.006 122.820 -0.158 0.000 1.903 91 A HA 0.057 4.375 4.320 -0.002 0.000 0.213 91 A C 2.279 179.725 177.584 -0.229 0.000 1.185 91 A CA 1.958 53.926 52.037 -0.115 0.000 0.628 91 A CB -0.879 18.122 19.000 0.003 0.000 0.830 91 A HN 0.400 nan 8.150 nan 0.000 0.446 92 T N 0.612 114.885 114.554 -0.468 0.000 2.896 92 T HA -0.071 4.278 4.350 -0.002 0.000 0.263 92 T C 1.733 176.241 174.700 -0.320 0.000 1.050 92 T CA 1.118 62.916 62.100 -0.504 0.000 1.140 92 T CB -0.327 67.954 68.868 -0.978 0.000 0.877 92 T HN 0.410 nan 8.240 nan 0.000 0.457 93 N N 1.590 120.071 118.700 -0.365 0.000 2.289 93 N HA -0.111 4.628 4.740 -0.002 0.000 0.184 93 N C 1.523 176.855 175.510 -0.296 0.000 1.016 93 N CA 0.886 53.700 53.050 -0.392 0.000 0.872 93 N CB -0.399 37.595 38.487 -0.822 0.000 0.973 93 N HN 0.376 nan 8.380 nan 0.000 0.433 94 D N 0.819 121.122 120.400 -0.161 0.000 2.178 94 D HA -0.092 4.546 4.640 -0.002 0.000 0.201 94 D C 1.914 178.206 176.300 -0.013 0.000 0.980 94 D CA 0.674 54.677 54.000 0.006 0.000 0.842 94 D CB 0.056 40.882 40.800 0.043 0.000 0.948 94 D HN 0.533 nan 8.370 nan 0.000 0.472 95 I N -3.500 117.038 120.570 -0.054 0.000 3.645 95 I HA 0.072 4.240 4.170 -0.002 0.000 0.300 95 I C 1.690 177.795 176.117 -0.019 0.000 1.260 95 I CA -0.028 61.254 61.300 -0.030 0.000 1.365 95 I CB 0.096 38.072 38.000 -0.039 0.000 1.077 95 I HN -0.238 nan 8.210 nan 0.000 0.439 96 V N 2.703 122.594 119.914 -0.038 0.000 2.469 96 V HA -0.162 3.956 4.120 -0.002 0.000 0.251 96 V C 1.956 178.060 176.094 0.017 0.000 1.064 96 V CA 1.463 63.759 62.300 -0.007 0.000 1.066 96 V CB -0.716 31.098 31.823 -0.015 0.000 0.667 96 V HN 0.532 nan 8.190 nan 0.000 0.461 100 A N 0.625 123.486 122.820 0.068 0.000 2.386 100 A HA 0.642 4.961 4.320 -0.002 0.000 0.248 100 A C 0.341 177.973 177.584 0.080 0.000 1.082 100 A CA -0.035 52.045 52.037 0.070 0.000 0.789 100 A CB 0.584 19.604 19.000 0.032 0.000 1.025 100 A HN 0.257 nan 8.150 nan 0.000 0.490 101 K N 2.595 123.051 120.400 0.092 0.000 2.264 101 K HA 0.396 4.715 4.320 -0.002 0.000 0.277 101 K C -2.771 173.842 176.600 0.022 0.000 1.067 101 K CA -1.901 54.437 56.287 0.085 0.000 0.900 101 K CB 0.645 33.226 32.500 0.135 0.000 1.124 101 K HN 0.325 nan 8.250 nan 0.000 0.469 102 P HA 0.004 nan 4.420 nan 0.000 0.268 102 P C 0.017 177.297 177.300 -0.033 0.000 1.204 102 P CA 0.036 63.126 63.100 -0.016 0.000 0.768 102 P CB 0.540 32.243 31.700 0.007 0.000 0.842 103 I N -0.280 120.230 120.570 -0.100 0.000 4.398 103 I HA 0.259 4.428 4.170 -0.002 0.000 0.310 103 I C 0.205 176.161 176.117 -0.269 0.000 1.232 103 I CA 0.023 61.186 61.300 -0.228 0.000 1.312 103 I CB 0.532 38.264 38.000 -0.447 0.000 1.347 103 I HN 0.272 nan 8.210 nan 0.000 0.454 104 T N -1.326 113.126 114.554 -0.171 0.000 2.896 104 T HA 0.669 5.017 4.350 -0.002 0.000 0.297 104 T C -1.307 173.476 174.700 0.139 0.000 1.108 104 T CA -0.486 61.579 62.100 -0.057 0.000 1.004 104 T CB 2.778 71.561 68.868 -0.141 0.000 1.159 104 T HN 0.182 nan 8.240 nan 0.000 0.499 105 F N 1.273 121.235 119.950 0.019 0.000 2.578 105 F HA 0.784 5.310 4.527 -0.002 0.000 0.311 105 F C -2.312 173.516 175.800 0.047 0.000 1.094 105 F CA -1.343 56.684 58.000 0.046 0.000 0.923 105 F CB 1.533 40.632 39.000 0.165 0.000 1.230 105 F HN 0.683 nan 8.300 nan 0.000 0.450 106 L N 4.736 125.603 121.223 -0.594 0.000 2.350 106 L HA 0.580 4.919 4.340 -0.002 0.000 0.260 106 L C -1.145 175.278 176.870 -0.746 0.000 1.015 106 L CA -0.621 53.945 54.840 -0.456 0.000 0.821 106 L CB 2.171 44.104 42.059 -0.210 0.000 1.370 106 L HN 0.648 nan 8.230 nan 0.000 0.416 107 D N -0.338 119.838 120.400 -0.374 0.000 2.645 107 D HA 0.349 4.988 4.640 -0.002 0.000 0.228 107 D C -1.684 174.602 176.300 -0.022 0.000 1.148 107 D CA -0.411 53.442 54.000 -0.245 0.000 0.860 107 D CB 2.608 43.338 40.800 -0.118 0.000 1.548 107 D HN 0.394 nan 8.370 nan 0.000 0.460 108 Y N 0.855 121.091 120.300 -0.108 0.000 2.373 108 Y HA 0.483 5.032 4.550 -0.003 0.000 0.336 108 Y C -1.923 173.953 175.900 -0.040 0.000 0.979 108 Y CA -0.578 57.483 58.100 -0.065 0.000 1.080 108 Y CB 1.825 40.252 38.460 -0.055 0.000 1.190 108 Y HN 0.334 nan 8.280 nan 0.000 0.446 109 V N 5.633 125.263 119.914 -0.472 0.000 2.531 109 V HA 0.904 5.023 4.120 -0.002 0.000 0.301 109 V C -0.571 175.149 176.094 -0.624 0.000 1.034 109 V CA -0.423 61.663 62.300 -0.358 0.000 0.865 109 V CB 1.195 32.927 31.823 -0.152 0.000 0.995 109 V HN 0.950 nan 8.190 nan 0.000 0.424 110 A N 3.973 126.465 122.820 -0.547 0.000 2.413 110 A HA 1.081 5.400 4.320 -0.002 0.000 0.307 110 A C -0.842 176.184 177.584 -0.930 0.000 1.087 110 A CA -0.421 51.140 52.037 -0.794 0.000 0.750 110 A CB 1.653 20.370 19.000 -0.471 0.000 1.296 110 A HN 1.426 nan 8.150 nan 0.000 0.423 111 H N -1.301 117.222 119.070 -0.912 0.000 2.887 111 H HA 0.453 5.007 4.556 -0.003 0.000 0.290 111 H C -0.069 175.042 175.328 -0.362 0.000 1.429 111 H CA -0.202 55.405 56.048 -0.735 0.000 1.137 111 H CB 0.189 29.734 29.762 -0.362 0.000 1.824 111 H HN 0.445 nan 8.280 nan 0.000 0.520 112 D N 1.055 121.508 120.400 0.090 0.000 2.083 112 D HA 0.020 4.659 4.640 -0.002 0.000 0.225 112 D C -0.225 176.201 176.300 0.210 0.000 0.974 112 D CA 0.625 54.717 54.000 0.153 0.000 0.906 112 D CB -0.017 40.870 40.800 0.144 0.000 1.028 112 D HN 0.431 nan 8.370 nan 0.000 0.446 113 K N -0.668 119.807 120.400 0.124 0.000 2.156 113 K HA 0.589 4.907 4.320 -0.002 0.000 0.250 113 K C -1.111 175.370 176.600 -0.198 0.000 0.955 113 K CA -0.921 55.387 56.287 0.036 0.000 0.855 113 K CB 2.075 34.570 32.500 -0.009 0.000 1.101 113 K HN 0.108 nan 8.250 nan 0.000 0.434 114 L N 1.994 122.968 121.223 -0.413 0.000 2.562 114 L HA 0.191 4.530 4.340 -0.002 0.000 0.266 114 L C -1.269 175.381 176.870 -0.366 0.000 0.949 114 L CA -0.498 53.993 54.840 -0.580 0.000 0.879 114 L CB 1.678 43.016 42.059 -1.202 0.000 1.278 114 L HN 0.552 nan 8.230 nan 0.000 0.404 115 D N 6.103 126.338 120.400 -0.275 0.000 2.533 115 D HA 0.049 4.688 4.640 -0.002 0.000 0.236 115 D C -1.690 174.486 176.300 -0.208 0.000 1.137 115 D CA -0.926 52.955 54.000 -0.198 0.000 0.867 115 D CB 1.694 42.390 40.800 -0.173 0.000 1.170 115 D HN 0.390 nan 8.370 nan 0.000 0.474 116 P HA -0.107 nan 4.420 nan 0.000 0.219 116 P C 0.848 178.082 177.300 -0.109 0.000 1.146 116 P CA 1.409 64.444 63.100 -0.109 0.000 0.808 116 P CB 0.145 31.808 31.700 -0.061 0.000 0.779 117 A N -0.955 121.799 122.820 -0.109 0.000 1.969 117 A HA -0.096 4.223 4.320 -0.002 0.000 0.218 117 A C 1.408 178.907 177.584 -0.141 0.000 1.169 117 A CA 0.830 52.813 52.037 -0.090 0.000 0.635 117 A CB -1.189 17.771 19.000 -0.066 0.000 0.810 117 A HN 0.115 nan 8.150 nan 0.000 0.445 121 E N 1.713 121.896 120.200 -0.029 0.000 2.085 121 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 121 E C 2.136 178.725 176.600 -0.018 0.000 0.994 121 E CA 1.212 57.604 56.400 -0.014 0.000 0.801 121 E CB 0.028 29.749 29.700 0.035 0.000 0.743 121 E HN 0.220 nan 8.360 nan 0.000 0.453 122 L N 0.437 121.639 121.223 -0.035 0.000 2.017 122 L HA -0.177 4.161 4.340 -0.002 0.000 0.208 122 L C 2.505 179.364 176.870 -0.018 0.000 1.073 122 L CA 0.820 55.654 54.840 -0.011 0.000 0.745 122 L CB -0.448 41.587 42.059 -0.040 0.000 0.894 122 L HN 0.057 nan 8.230 nan 0.000 0.432 123 V N -0.007 119.885 119.914 -0.038 0.000 2.427 123 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 123 V C 2.563 178.620 176.094 -0.062 0.000 1.051 123 V CA 1.680 63.959 62.300 -0.036 0.000 1.048 123 V CB -0.513 31.278 31.823 -0.054 0.000 0.666 123 V HN 0.433 nan 8.190 nan 0.000 0.456 124 K N 0.409 120.722 120.400 -0.144 0.000 2.032 124 K HA -0.095 4.224 4.320 -0.002 0.000 0.209 124 K C 1.319 177.778 176.600 -0.236 0.000 1.048 124 K CA 1.310 57.327 56.287 -0.449 0.000 0.927 124 K CB -0.531 31.635 32.500 -0.557 0.000 0.712 124 K HN 0.532 nan 8.250 nan 0.000 0.441 128 K N 2.445 122.728 120.400 -0.195 0.000 2.032 128 K HA -0.015 4.304 4.320 -0.002 0.000 0.209 128 K C 2.072 178.513 176.600 -0.264 0.000 1.048 128 K CA 1.603 57.802 56.287 -0.146 0.000 0.927 128 K CB -0.347 32.142 32.500 -0.018 0.000 0.712 128 K HN 0.331 nan 8.250 nan 0.000 0.441 129 A N 0.845 123.344 122.820 -0.535 0.000 1.902 129 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 129 A C 2.471 179.283 177.584 -1.287 0.000 1.181 129 A CA 1.632 53.004 52.037 -1.108 0.000 0.623 129 A CB -1.015 16.968 19.000 -1.695 0.000 0.818 129 A HN 0.579 nan 8.150 nan 0.000 0.443 130 C N -1.060 117.515 119.300 -1.208 0.000 2.432 130 C HA 0.025 4.483 4.460 -0.002 0.000 0.277 130 C C 3.346 178.088 174.990 -0.414 0.000 1.249 130 C CA 0.915 59.425 59.018 -0.848 0.000 1.725 130 C CB -1.330 26.160 27.740 -0.417 0.000 2.028 130 C HN 0.703 nan 8.230 nan 0.000 0.477 131 A N 1.240 123.881 122.820 -0.298 0.000 1.933 131 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 131 A C 2.102 179.604 177.584 -0.137 0.000 1.175 131 A CA 1.882 53.826 52.037 -0.154 0.000 0.628 131 A CB -0.733 18.199 19.000 -0.114 0.000 0.814 131 A HN 0.843 nan 8.150 nan 0.000 0.444 132 E N -0.492 119.601 120.200 -0.177 0.000 2.268 132 E HA -0.155 4.194 4.350 -0.002 0.000 0.195 132 E C 1.386 177.929 176.600 -0.094 0.000 0.995 132 E CA 1.319 57.653 56.400 -0.110 0.000 0.836 132 E CB -0.572 29.078 29.700 -0.084 0.000 0.763 132 E HN 0.750 nan 8.360 nan 0.000 0.491 133 C N -1.285 117.934 119.300 -0.135 0.000 3.115 133 C HA 0.754 5.213 4.460 -0.002 0.000 0.277 133 C C 1.436 176.388 174.990 -0.064 0.000 1.460 133 C CA -0.244 58.725 59.018 -0.081 0.000 1.789 133 C CB -0.379 27.332 27.740 -0.048 0.000 2.674 133 C HN 0.512 nan 8.230 nan 0.000 0.582 134 G N 1.195 109.960 108.800 -0.057 0.000 2.147 134 G HA2 -0.173 3.785 3.960 -0.002 0.000 0.244 134 G HA3 -0.173 3.785 3.960 -0.002 0.000 0.244 134 G C -0.188 174.726 174.900 0.022 0.000 1.005 134 G CA 0.311 45.405 45.100 -0.010 0.000 0.713 134 G HN 0.892 nan 8.290 nan 0.000 0.515 135 V N 1.019 120.937 119.914 0.006 0.000 2.439 135 V HA 0.586 4.704 4.120 -0.002 0.000 0.282 135 V C 0.735 176.885 176.094 0.093 0.000 1.039 135 V CA -0.157 62.179 62.300 0.059 0.000 0.913 135 V CB 1.765 33.677 31.823 0.149 0.000 0.983 135 V HN 0.356 nan 8.190 nan 0.000 0.460 136 S N 5.238 121.021 115.700 0.139 0.000 2.499 136 S HA 0.484 4.953 4.470 -0.002 0.000 0.279 136 S C -0.286 174.469 174.600 0.259 0.000 1.219 136 S CA -0.406 57.941 58.200 0.245 0.000 1.062 136 S CB 1.015 64.378 63.200 0.271 0.000 0.978 136 S HN 0.637 nan 8.310 nan 0.000 0.489 137 L N 5.324 126.744 121.223 0.328 0.000 2.295 137 L HA 0.301 4.640 4.340 -0.002 0.000 0.288 137 L C 0.692 177.758 176.870 0.326 0.000 1.079 137 L CA -0.287 54.752 54.840 0.331 0.000 0.830 137 L CB 0.431 42.666 42.059 0.294 0.000 1.200 137 L HN 0.675 nan 8.230 nan 0.000 0.438 138 V N 1.325 121.365 119.914 0.209 0.000 3.578 138 V HA 0.655 4.773 4.120 -0.002 0.000 0.290 138 V C 0.522 176.695 176.094 0.131 0.000 1.376 138 V CA 0.448 62.838 62.300 0.150 0.000 1.083 138 V CB -0.240 31.630 31.823 0.079 0.000 0.911 138 V HN 0.783 nan 8.190 nan 0.000 0.433 139 G N -1.690 107.185 108.800 0.125 0.000 2.387 139 G HA2 0.632 4.591 3.960 -0.002 0.000 0.294 139 G HA3 0.632 4.591 3.960 -0.002 0.000 0.294 139 G C -0.741 174.193 174.900 0.056 0.000 1.509 139 G CA 0.062 45.229 45.100 0.113 0.000 0.806 139 G HN 1.013 nan 8.290 nan 0.000 0.546 140 G N -1.078 107.767 108.800 0.075 0.000 2.623 140 G HA2 0.760 4.719 3.960 -0.002 0.000 0.290 140 G HA3 0.760 4.719 3.960 -0.002 0.000 0.290 140 G C -1.701 173.233 174.900 0.058 0.000 1.437 140 G CA -0.037 45.070 45.100 0.012 0.000 0.798 140 G HN 0.939 nan 8.290 nan 0.000 0.488 141 E N -0.901 119.322 120.200 0.039 0.000 2.366 141 E HA 0.699 5.047 4.350 -0.002 0.000 0.278 141 E C -0.472 176.064 176.600 -0.106 0.000 0.923 141 E CA -0.636 55.799 56.400 0.059 0.000 0.761 141 E CB 2.155 31.975 29.700 0.200 0.000 1.231 141 E HN 0.805 nan 8.360 nan 0.000 0.443 142 T N 0.292 114.760 114.554 -0.142 0.000 2.916 142 T HA 0.923 5.271 4.350 -0.002 0.000 0.292 142 T C -0.710 173.800 174.700 -0.315 0.000 1.055 142 T CA -0.637 61.278 62.100 -0.308 0.000 1.009 142 T CB 1.709 70.490 68.868 -0.144 0.000 1.118 142 T HN 0.698 nan 8.240 nan 0.000 0.497 143 A N 1.007 123.528 122.820 -0.497 0.000 2.427 143 A HA 0.769 5.088 4.320 -0.002 0.000 0.298 143 A C -0.522 176.724 177.584 -0.564 0.000 1.036 143 A CA -0.787 51.043 52.037 -0.344 0.000 0.701 143 A CB 1.649 20.558 19.000 -0.152 0.000 1.250 143 A HN 1.059 nan 8.150 nan 0.000 0.412 147 G N 0.686 109.534 108.800 0.079 0.000 2.985 147 G HA2 0.286 4.244 3.960 -0.002 0.000 0.209 147 G HA3 0.286 4.244 3.960 -0.002 0.000 0.209 147 G C 0.965 175.882 174.900 0.028 0.000 1.165 147 G CA 0.870 46.000 45.100 0.050 0.000 0.776 147 G HN 0.215 nan 8.290 nan 0.000 0.541 148 V N -1.072 118.866 119.914 0.041 0.000 3.013 148 V HA 0.302 4.421 4.120 -0.002 0.000 0.238 148 V C 0.243 176.208 176.094 -0.215 0.000 1.161 148 V CA 0.149 62.404 62.300 -0.075 0.000 1.170 148 V CB -0.140 31.649 31.823 -0.056 0.000 0.917 148 V HN 0.196 nan 8.190 nan 0.000 0.478 149 Y N 1.145 121.464 120.300 0.031 0.000 2.323 149 Y HA 0.463 5.011 4.550 -0.002 0.000 0.331 149 Y C 0.758 176.684 175.900 0.043 0.000 1.092 149 Y CA -0.478 57.647 58.100 0.041 0.000 1.150 149 Y CB 0.678 39.165 38.460 0.046 0.000 1.200 149 Y HN 0.206 nan 8.280 nan 0.000 0.472 150 Q N 1.600 121.490 119.800 0.151 0.000 2.454 150 Q HA 0.397 4.735 4.340 -0.002 0.000 0.247 150 Q C -0.111 175.971 176.000 0.138 0.000 1.028 150 Q CA -0.549 55.323 55.803 0.116 0.000 0.910 150 Q CB 0.723 29.512 28.738 0.084 0.000 1.276 150 Q HN 0.813 nan 8.270 nan 0.000 0.489 151 A N 0.939 123.817 122.820 0.098 0.000 2.567 151 A HA 0.315 4.633 4.320 -0.002 0.000 0.240 151 A C 1.220 178.853 177.584 0.083 0.000 1.053 151 A CA 0.781 52.868 52.037 0.084 0.000 0.755 151 A CB -0.773 18.263 19.000 0.059 0.000 0.978 151 A HN 1.004 nan 8.150 nan 0.000 0.507 152 G N 1.370 110.213 108.800 0.073 0.000 2.184 152 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.264 152 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.264 152 G C 0.113 175.063 174.900 0.083 0.000 0.975 152 G CA 0.582 45.718 45.100 0.061 0.000 0.642 152 G HN 0.843 nan 8.290 nan 0.000 0.536 153 E N -0.191 120.084 120.200 0.125 0.000 2.319 153 E HA 0.722 5.070 4.350 -0.002 0.000 0.268 153 E C 0.480 177.164 176.600 0.139 0.000 1.050 153 E CA -0.231 56.267 56.400 0.164 0.000 0.878 153 E CB 1.540 31.381 29.700 0.235 0.000 1.066 153 E HN 0.457 nan 8.360 nan 0.000 0.406 154 I N 0.838 121.485 120.570 0.129 0.000 2.802 154 I HA 0.261 4.430 4.170 -0.002 0.000 0.298 154 I C -0.316 175.871 176.117 0.117 0.000 1.176 154 I CA -0.807 60.515 61.300 0.036 0.000 1.025 154 I CB 2.346 40.366 38.000 0.034 0.000 1.243 154 I HN 0.305 nan 8.210 nan 0.000 0.424 158 G N 0.946 109.754 108.800 0.012 0.000 2.524 158 G HA2 0.719 4.678 3.960 -0.002 0.000 0.310 158 G HA3 0.719 4.678 3.960 -0.002 0.000 0.310 158 G C -1.763 173.034 174.900 -0.172 0.000 1.279 158 G CA -0.832 44.175 45.100 -0.156 0.000 0.974 158 G HN 1.035 nan 8.290 nan 0.000 0.484 159 V N 2.936 122.615 119.914 -0.391 0.000 2.444 159 V HA 0.724 4.843 4.120 -0.002 0.000 0.294 159 V C -1.038 174.980 176.094 -0.127 0.000 1.022 159 V CA -0.846 61.336 62.300 -0.197 0.000 0.850 159 V CB 1.199 32.919 31.823 -0.173 0.000 0.992 159 V HN 0.713 nan 8.190 nan 0.000 0.426 160 I N 5.754 126.321 120.570 -0.006 0.000 2.525 160 I HA 0.750 4.918 4.170 -0.002 0.000 0.301 160 I C 0.060 176.163 176.117 -0.024 0.000 0.992 160 I CA 0.581 61.906 61.300 0.042 0.000 1.162 160 I CB 2.353 40.328 38.000 -0.042 0.000 1.332 160 I HN 0.740 nan 8.210 nan 0.000 0.458 161 T N 5.332 119.869 114.554 -0.029 0.000 2.881 161 T HA 0.806 5.154 4.350 -0.002 0.000 0.290 161 T C -0.326 174.327 174.700 -0.078 0.000 1.000 161 T CA -0.598 61.465 62.100 -0.062 0.000 0.978 161 T CB 1.476 70.295 68.868 -0.082 0.000 0.997 161 T HN 0.854 nan 8.240 nan 0.000 0.443 162 G N 1.239 109.997 108.800 -0.070 0.000 2.733 162 G HA2 0.818 4.777 3.960 -0.002 0.000 0.288 162 G HA3 0.818 4.777 3.960 -0.002 0.000 0.288 162 G C -1.762 173.097 174.900 -0.068 0.000 1.373 162 G CA -0.637 44.425 45.100 -0.064 0.000 0.895 162 G HN 0.801 nan 8.290 nan 0.000 0.479 163 I N -0.126 120.406 120.570 -0.063 0.000 2.647 163 I HA 0.754 4.922 4.170 -0.002 0.000 0.295 163 I C -1.309 174.803 176.117 -0.008 0.000 1.078 163 I CA -1.106 60.129 61.300 -0.109 0.000 1.048 163 I CB 2.132 39.975 38.000 -0.263 0.000 1.239 163 I HN 0.466 nan 8.210 nan 0.000 0.421 164 V N 6.106 126.040 119.914 0.032 0.000 2.971 164 V HA 0.446 4.565 4.120 -0.002 0.000 0.309 164 V C -1.201 175.077 176.094 0.306 0.000 1.130 164 V CA -0.513 61.913 62.300 0.211 0.000 0.964 164 V CB 2.224 34.122 31.823 0.124 0.000 1.029 164 V HN 0.791 nan 8.190 nan 0.000 0.427 165 D N 3.348 124.033 120.400 0.475 0.000 2.350 165 D HA 0.237 4.875 4.640 -0.002 0.000 0.249 165 D C 1.136 177.539 176.300 0.172 0.000 1.119 165 D CA 0.139 54.371 54.000 0.388 0.000 0.886 165 D CB 1.325 42.215 40.800 0.151 0.000 1.195 165 D HN 0.584 nan 8.370 nan 0.000 0.437 166 R N 3.071 123.649 120.500 0.129 0.000 2.103 166 R HA -0.198 4.141 4.340 -0.002 0.000 0.242 166 R C 1.682 178.018 176.300 0.061 0.000 1.142 166 R CA 1.801 57.948 56.100 0.079 0.000 0.960 166 R CB 0.010 30.347 30.300 0.061 0.000 0.858 166 R HN 0.516 nan 8.270 nan 0.000 0.439 167 K N -0.434 119.998 120.400 0.054 0.000 2.504 167 K HA -0.053 4.266 4.320 -0.002 0.000 0.195 167 K C 1.227 177.847 176.600 0.033 0.000 1.036 167 K CA 0.873 57.181 56.287 0.036 0.000 0.984 167 K CB 0.155 32.669 32.500 0.025 0.000 0.788 167 K HN 0.088 nan 8.250 nan 0.000 0.488 168 R N 0.962 121.488 120.500 0.044 0.000 2.393 168 R HA 0.282 4.621 4.340 -0.002 0.000 0.244 168 R C 0.093 176.424 176.300 0.052 0.000 0.920 168 R CA -0.253 55.872 56.100 0.041 0.000 1.076 168 R CB 0.108 30.430 30.300 0.037 0.000 1.119 168 R HN 0.195 nan 8.270 nan 0.000 0.524 169 I N 2.296 122.898 120.570 0.054 0.000 2.752 169 I HA -0.071 4.097 4.170 -0.002 0.000 0.289 169 I C 0.496 176.637 176.117 0.041 0.000 1.197 169 I CA 0.688 62.017 61.300 0.049 0.000 1.432 169 I CB 0.405 38.431 38.000 0.044 0.000 1.359 169 I HN -0.117 nan 8.210 nan 0.000 0.571 170 I N 7.213 127.808 120.570 0.042 0.000 2.321 170 I HA 0.167 4.336 4.170 -0.002 0.000 0.291 170 I C 0.171 176.310 176.117 0.036 0.000 0.998 170 I CA -0.150 61.174 61.300 0.039 0.000 1.227 170 I CB 0.877 38.903 38.000 0.044 0.000 1.368 170 I HN 0.698 nan 8.210 nan 0.000 0.466 171 N N 4.048 122.767 118.700 0.032 0.000 2.142 171 N HA 0.152 4.891 4.740 -0.002 0.000 0.233 171 N C 0.644 176.170 175.510 0.027 0.000 1.335 171 N CA 0.194 53.262 53.050 0.030 0.000 0.837 171 N CB 0.990 39.493 38.487 0.026 0.000 1.238 171 N HN 0.752 nan 8.380 nan 0.000 0.501 172 G N 1.434 110.250 108.800 0.027 0.000 2.179 172 G HA2 -0.426 3.532 3.960 -0.002 0.000 0.260 172 G HA3 -0.426 3.532 3.960 -0.002 0.000 0.260 172 G C 0.773 175.684 174.900 0.018 0.000 0.977 172 G CA 0.654 45.768 45.100 0.023 0.000 0.641 172 G HN 0.679 nan 8.290 nan 0.000 0.533 173 E N 0.015 120.225 120.200 0.018 0.000 2.204 173 E HA -0.112 4.236 4.350 -0.002 0.000 0.195 173 E C 1.593 178.200 176.600 0.012 0.000 0.990 173 E CA 1.214 57.623 56.400 0.014 0.000 0.821 173 E CB -0.223 29.486 29.700 0.014 0.000 0.750 173 E HN 0.417 nan 8.360 nan 0.000 0.477 174 N N 0.609 119.317 118.700 0.014 0.000 2.280 174 N HA 0.180 4.918 4.740 -0.002 0.000 0.192 174 N C 0.092 175.609 175.510 0.011 0.000 1.109 174 N CA 0.077 53.134 53.050 0.012 0.000 0.855 174 N CB 0.262 38.757 38.487 0.014 0.000 0.974 174 N HN 0.250 nan 8.380 nan 0.000 0.482 175 I N 1.356 121.933 120.570 0.011 0.000 2.710 175 I HA -0.063 4.106 4.170 -0.002 0.000 0.286 175 I C 0.457 176.575 176.117 0.001 0.000 1.181 175 I CA 0.714 62.018 61.300 0.007 0.000 1.430 175 I CB 0.406 38.410 38.000 0.006 0.000 1.367 175 I HN -0.202 nan 8.210 nan 0.000 0.577 176 K N 4.775 125.173 120.400 -0.003 0.000 2.482 176 K HA 0.304 4.622 4.320 -0.002 0.000 0.257 176 K C -0.849 175.742 176.600 -0.015 0.000 0.969 176 K CA -0.970 55.313 56.287 -0.007 0.000 0.842 176 K CB 2.033 34.531 32.500 -0.004 0.000 1.359 176 K HN 0.506 nan 8.250 nan 0.000 0.441 177 E N 0.175 120.364 120.200 -0.017 0.000 2.502 177 E HA -0.033 4.315 4.350 -0.002 0.000 0.261 177 E C 0.618 177.202 176.600 -0.027 0.000 0.974 177 E CA 1.595 57.980 56.400 -0.025 0.000 0.936 177 E CB 0.107 29.794 29.700 -0.021 0.000 0.926 177 E HN 0.744 nan 8.360 nan 0.000 0.459 178 G N 3.873 112.649 108.800 -0.038 0.000 2.234 178 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.235 178 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.235 178 G C -0.038 174.834 174.900 -0.046 0.000 0.997 178 G CA 0.111 45.187 45.100 -0.040 0.000 0.623 178 G HN 0.667 nan 8.290 nan 0.000 0.514 179 D N 0.909 121.284 120.400 -0.042 0.000 2.378 179 D HA 0.379 5.017 4.640 -0.002 0.000 0.238 179 D C 1.000 177.235 176.300 -0.108 0.000 1.180 179 D CA 0.204 54.178 54.000 -0.043 0.000 0.895 179 D CB 0.597 41.384 40.800 -0.021 0.000 1.192 179 D HN 0.156 nan 8.370 nan 0.000 0.438 180 I N 1.148 121.624 120.570 -0.157 0.000 2.498 180 I HA 0.173 4.341 4.170 -0.002 0.000 0.301 180 I C 0.172 176.006 176.117 -0.470 0.000 0.984 180 I CA -0.765 60.293 61.300 -0.403 0.000 1.204 180 I CB 1.436 39.036 38.000 -0.666 0.000 1.362 180 I HN -0.022 nan 8.210 nan 0.000 0.471 181 V N 6.387 125.997 119.914 -0.506 0.000 2.383 181 V HA 0.369 4.487 4.120 -0.002 0.000 0.275 181 V C -0.219 175.543 176.094 -0.554 0.000 1.036 181 V CA -0.402 61.671 62.300 -0.378 0.000 0.889 181 V CB 0.762 32.428 31.823 -0.261 0.000 0.985 181 V HN 0.371 nan 8.190 nan 0.000 0.459 182 F N 2.148 122.024 119.950 -0.122 0.000 2.483 182 F HA 0.839 5.365 4.527 -0.002 0.000 0.329 182 F C 0.820 176.591 175.800 -0.047 0.000 1.064 182 F CA -0.490 57.441 58.000 -0.116 0.000 0.986 182 F CB 2.079 40.999 39.000 -0.132 0.000 1.218 182 F HN 0.570 nan 8.300 nan 0.000 0.484 183 G N 1.487 110.409 108.800 0.203 0.000 2.571 183 G HA2 0.687 4.645 3.960 -0.002 0.000 0.304 183 G HA3 0.687 4.645 3.960 -0.002 0.000 0.304 183 G C -1.871 173.162 174.900 0.221 0.000 1.314 183 G CA -0.771 44.410 45.100 0.134 0.000 0.975 183 G HN 0.534 nan 8.290 nan 0.000 0.485 184 L N 1.887 123.192 121.223 0.137 0.000 2.307 184 L HA 0.429 4.768 4.340 -0.002 0.000 0.284 184 L C 1.044 178.076 176.870 0.270 0.000 1.023 184 L CA -0.923 54.035 54.840 0.196 0.000 0.810 184 L CB 1.898 44.000 42.059 0.073 0.000 1.231 184 L HN 0.709 nan 8.230 nan 0.000 0.423 185 S N 1.460 117.384 115.700 0.372 0.000 2.563 185 S HA 0.196 4.665 4.470 -0.002 0.000 0.284 185 S C 0.267 175.095 174.600 0.380 0.000 1.331 185 S CA -0.732 57.695 58.200 0.377 0.000 1.047 185 S CB 0.938 64.388 63.200 0.415 0.000 0.859 185 S HN 0.680 nan 8.310 nan 0.000 0.514 186 S N 0.997 116.841 115.700 0.239 0.000 2.713 186 S HA 0.491 4.960 4.470 -0.002 0.000 0.283 186 S C 0.835 175.535 174.600 0.166 0.000 1.161 186 S CA -0.266 57.998 58.200 0.106 0.000 0.999 186 S CB 1.175 64.136 63.200 -0.399 0.000 1.039 186 S HN 1.265 nan 8.310 nan 0.000 0.548 187 S N -0.644 115.201 115.700 0.242 0.000 2.556 187 S HA 0.569 5.038 4.470 -0.002 0.000 0.216 187 S C 1.004 175.660 174.600 0.094 0.000 0.970 187 S CA 0.107 58.425 58.200 0.196 0.000 0.912 187 S CB -0.844 62.496 63.200 0.233 0.000 0.790 187 S HN 1.784 nan 8.310 nan 0.000 0.504 188 G N 1.097 109.907 108.800 0.017 0.000 2.292 188 G HA2 0.042 4.001 3.960 -0.002 0.000 0.194 188 G HA3 0.042 4.001 3.960 -0.002 0.000 0.194 188 G C -0.211 174.623 174.900 -0.110 0.000 1.329 188 G CA -0.326 44.689 45.100 -0.140 0.000 1.100 188 G HN 0.179 nan 8.290 nan 0.000 0.470 189 L N 0.819 121.937 121.223 -0.175 0.000 2.275 189 L HA 0.198 4.537 4.340 -0.002 0.000 0.215 189 L C 1.826 178.839 176.870 0.237 0.000 1.119 189 L CA 2.396 57.229 54.840 -0.012 0.000 0.790 189 L CB -0.964 40.852 42.059 -0.405 0.000 0.919 189 L HN 0.787 nan 8.230 nan 0.000 0.443 190 H N -0.764 118.400 119.070 0.156 0.000 1.453 190 H HA -0.245 4.310 4.556 -0.002 0.000 0.090 190 H C 1.270 176.790 175.328 0.321 0.000 0.621 190 H CA 1.577 57.648 56.048 0.039 0.000 1.901 190 H CB -1.674 27.820 29.762 -0.448 0.000 2.257 190 H HN 0.348 nan 8.280 nan 0.000 0.961 191 T N -1.091 113.742 114.554 0.466 0.000 3.516 191 T HA 0.563 4.912 4.350 -0.002 0.000 0.300 191 T C -0.271 174.687 174.700 0.431 0.000 0.995 191 T CA -0.128 62.259 62.100 0.478 0.000 0.982 191 T CB -0.072 69.046 68.868 0.417 0.000 1.199 191 T HN 0.454 nan 8.240 nan 0.000 0.481 192 N N 0.137 119.091 118.700 0.423 0.000 2.235 192 N HA 0.618 5.356 4.740 -0.002 0.000 0.293 192 N C 0.684 176.335 175.510 0.234 0.000 1.083 192 N CA -0.064 53.154 53.050 0.280 0.000 0.801 192 N CB 1.859 40.431 38.487 0.142 0.000 1.559 192 N HN 0.308 nan 8.380 nan 0.000 0.472 193 G N -0.156 108.771 108.800 0.212 0.000 2.157 193 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.239 193 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.239 193 G C 0.218 175.233 174.900 0.192 0.000 0.982 193 G CA 0.014 45.271 45.100 0.261 0.000 0.650 193 G HN 0.607 nan 8.290 nan 0.000 0.527 194 Y N 1.313 121.761 120.300 0.247 0.000 2.516 194 Y HA 0.120 4.669 4.550 -0.002 0.000 0.291 194 Y C 2.860 178.872 175.900 0.187 0.000 1.131 194 Y CA 1.557 59.779 58.100 0.203 0.000 1.281 194 Y CB 0.177 38.734 38.460 0.161 0.000 1.013 194 Y HN 0.348 nan 8.280 nan 0.000 0.554 195 S N 0.079 115.960 115.700 0.302 0.000 2.355 195 S HA -0.186 4.283 4.470 -0.002 0.000 0.222 195 S C 1.792 176.521 174.600 0.215 0.000 1.031 195 S CA 1.258 59.596 58.200 0.231 0.000 0.993 195 S CB -0.660 62.654 63.200 0.191 0.000 0.859 195 S HN 0.523 nan 8.310 nan 0.000 0.453 196 F N 2.903 122.912 119.950 0.098 0.000 2.069 196 F HA -0.166 4.360 4.527 -0.002 0.000 0.298 196 F C 2.345 178.153 175.800 0.013 0.000 1.113 196 F CA 1.220 59.257 58.000 0.060 0.000 1.214 196 F CB -0.967 38.100 39.000 0.112 0.000 0.978 196 F HN 0.166 nan 8.300 nan 0.000 0.474 197 A N 0.681 123.432 122.820 -0.114 0.000 1.883 197 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 197 A C 2.446 179.971 177.584 -0.098 0.000 1.186 197 A CA 1.944 53.843 52.037 -0.231 0.000 0.624 197 A CB -1.000 17.979 19.000 -0.035 0.000 0.822 197 A HN 0.518 nan 8.150 nan 0.000 0.444 198 R N -0.179 120.384 120.500 0.104 0.000 2.073 198 R HA -0.142 4.197 4.340 -0.002 0.000 0.234 198 R C 2.123 178.493 176.300 0.116 0.000 1.134 198 R CA 1.912 58.165 56.100 0.254 0.000 0.952 198 R CB -0.234 30.256 30.300 0.316 0.000 0.850 198 R HN 0.532 nan 8.270 nan 0.000 0.433 199 K N 0.200 120.603 120.400 0.005 0.000 2.103 199 K HA -0.129 4.189 4.320 -0.002 0.000 0.204 199 K C 2.100 178.589 176.600 -0.186 0.000 1.052 199 K CA 1.060 57.331 56.287 -0.027 0.000 0.945 199 K CB -0.214 32.288 32.500 0.003 0.000 0.722 199 K HN 0.106 nan 8.250 nan 0.000 0.443 200 L N 0.452 121.404 121.223 -0.451 0.000 1.989 200 L HA -0.172 4.167 4.340 -0.002 0.000 0.211 200 L C 1.908 178.408 176.870 -0.617 0.000 1.071 200 L CA 1.821 56.258 54.840 -0.670 0.000 0.749 200 L CB -0.337 40.978 42.059 -1.241 0.000 0.890 200 L HN 0.011 nan 8.230 nan 0.000 0.431 201 F N -1.508 118.111 119.950 -0.552 0.000 2.187 201 F HA -0.015 4.511 4.527 -0.002 0.000 0.295 201 F C 1.885 177.359 175.800 -0.543 0.000 1.091 201 F CA 1.418 59.004 58.000 -0.690 0.000 1.308 201 F CB -0.465 37.806 39.000 -1.215 0.000 1.030 201 F HN 0.001 nan 8.300 nan 0.000 0.487 202 F N -1.176 118.870 119.950 0.160 0.000 2.678 202 F HA 0.099 4.625 4.527 -0.002 0.000 0.291 202 F C 1.556 177.395 175.800 0.064 0.000 1.123 202 F CA -0.097 57.972 58.000 0.115 0.000 1.395 202 F CB 0.014 39.082 39.000 0.113 0.000 1.121 202 F HN -0.178 nan 8.300 nan 0.000 0.592 203 D N -0.217 120.278 120.400 0.159 0.000 2.431 203 D HA 0.024 4.663 4.640 -0.002 0.000 0.235 203 D C 2.331 178.658 176.300 0.045 0.000 0.980 203 D CA 0.878 54.937 54.000 0.099 0.000 0.912 203 D CB -0.209 40.640 40.800 0.080 0.000 1.056 203 D HN 0.011 nan 8.370 nan 0.000 0.494 204 V N 1.243 121.152 119.914 -0.009 0.000 2.300 204 V HA 0.007 4.126 4.120 -0.002 0.000 0.241 204 V C 2.355 178.440 176.094 -0.015 0.000 1.034 204 V CA 1.670 63.953 62.300 -0.028 0.000 1.021 204 V CB -0.625 31.149 31.823 -0.082 0.000 0.662 204 V HN 0.162 nan 8.190 nan 0.000 0.458 205 A N -0.392 122.406 122.820 -0.037 0.000 2.066 205 A HA 0.224 4.543 4.320 -0.002 0.000 0.218 205 A C 2.034 179.661 177.584 0.072 0.000 1.157 205 A CA 1.288 53.335 52.037 0.018 0.000 0.670 205 A CB -0.836 18.183 19.000 0.031 0.000 0.804 205 A HN 1.353 nan 8.150 nan 0.000 0.453 206 G N -0.475 108.379 108.800 0.090 0.000 2.179 206 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.257 206 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.257 206 G C 0.069 175.064 174.900 0.159 0.000 1.010 206 G CA 0.300 45.473 45.100 0.121 0.000 0.736 206 G HN 0.542 nan 8.290 nan 0.000 0.513 207 N N 0.113 118.944 118.700 0.218 0.000 2.371 207 N HA 0.297 5.036 4.740 -0.002 0.000 0.243 207 N C 0.503 176.231 175.510 0.362 0.000 1.287 207 N CA 0.242 53.441 53.050 0.248 0.000 0.911 207 N CB 0.457 39.114 38.487 0.283 0.000 1.142 207 N HN 0.166 nan 8.380 nan 0.000 0.451 208 K N 0.716 121.248 120.400 0.219 0.000 2.123 208 K HA 0.118 4.437 4.320 -0.002 0.000 0.248 208 K C 1.203 177.896 176.600 0.156 0.000 0.969 208 K CA -0.515 55.839 56.287 0.111 0.000 0.882 208 K CB 0.719 33.183 32.500 -0.061 0.000 1.080 208 K HN 0.653 nan 8.250 nan 0.000 0.441 209 H N -0.418 118.648 119.070 -0.008 0.000 2.521 209 H HA -0.058 4.497 4.556 -0.002 0.000 0.286 209 H C 0.638 175.978 175.328 0.019 0.000 1.034 209 H CA 1.565 57.628 56.048 0.025 0.000 1.278 209 H CB 0.019 29.643 29.762 -0.230 0.000 1.386 209 H HN 0.548 nan 8.280 nan 0.000 0.567 210 T N -1.832 112.502 114.554 -0.366 0.000 3.100 210 T HA 0.003 4.352 4.350 -0.002 0.000 0.253 210 T C 0.309 174.951 174.700 -0.097 0.000 1.118 210 T CA -0.259 61.714 62.100 -0.211 0.000 1.058 210 T CB -0.016 68.682 68.868 -0.283 0.000 0.953 210 T HN 0.102 nan 8.240 nan 0.000 0.515 211 D N 1.984 122.348 120.400 -0.061 0.000 2.361 211 D HA 0.367 5.006 4.640 -0.002 0.000 0.239 211 D C 0.244 176.510 176.300 -0.058 0.000 1.200 211 D CA 0.360 54.318 54.000 -0.070 0.000 0.915 211 D CB 1.164 41.922 40.800 -0.071 0.000 1.170 211 D HN 0.189 nan 8.370 nan 0.000 0.444 212 T N -0.584 113.911 114.554 -0.097 0.000 2.858 212 T HA 0.613 4.962 4.350 -0.002 0.000 0.285 212 T C -1.517 173.122 174.700 -0.102 0.000 1.052 212 T CA -0.433 61.642 62.100 -0.043 0.000 1.009 212 T CB 0.546 69.397 68.868 -0.027 0.000 1.241 212 T HN 0.236 nan 8.240 nan 0.000 0.542 213 Y N -0.041 120.239 120.300 -0.033 0.000 2.615 213 Y HA 0.389 4.938 4.550 -0.002 0.000 0.341 213 Y C -1.751 174.145 175.900 -0.007 0.000 1.089 213 Y CA -1.700 56.394 58.100 -0.010 0.000 1.049 213 Y CB 1.987 40.450 38.460 0.005 0.000 1.296 213 Y HN 0.427 nan 8.280 nan 0.000 0.470 214 P HA -0.204 nan 4.420 nan 0.000 0.216 214 P C 0.681 178.032 177.300 0.086 0.000 1.157 214 P CA 1.979 65.142 63.100 0.105 0.000 0.880 214 P CB 0.390 32.153 31.700 0.105 0.000 0.791 215 E N -1.138 119.119 120.200 0.095 0.000 2.204 215 E HA -0.081 4.267 4.350 -0.002 0.000 0.194 215 E C 1.749 178.373 176.600 0.041 0.000 0.989 215 E CA 0.776 57.208 56.400 0.053 0.000 0.824 215 E CB -0.653 29.064 29.700 0.028 0.000 0.756 215 E HN 0.269 nan 8.360 nan 0.000 0.477 216 L N 0.146 121.401 121.223 0.053 0.000 2.529 216 L HA 0.108 4.446 4.340 -0.002 0.000 0.223 216 L C -0.029 176.855 176.870 0.023 0.000 1.113 216 L CA 0.059 54.915 54.840 0.027 0.000 0.861 216 L CB -0.307 41.767 42.059 0.025 0.000 1.012 216 L HN 0.054 nan 8.230 nan 0.000 0.461 217 E N 0.682 120.900 120.200 0.030 0.000 2.199 217 E HA -0.292 4.057 4.350 -0.002 0.000 0.208 217 E C 1.140 177.746 176.600 0.010 0.000 1.310 217 E CA 0.202 56.614 56.400 0.020 0.000 0.709 217 E CB -1.352 28.360 29.700 0.020 0.000 1.127 217 E HN 0.709 nan 8.360 nan 0.000 0.354 218 G N -0.158 108.645 108.800 0.006 0.000 2.308 218 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.221 218 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.221 218 G C 0.286 175.182 174.900 -0.007 0.000 1.032 218 G CA 0.159 45.257 45.100 -0.004 0.000 0.623 218 G HN 0.257 nan 8.290 nan 0.000 0.506 219 K N 2.235 122.633 120.400 -0.004 0.000 2.382 219 K HA 0.444 4.763 4.320 -0.002 0.000 0.275 219 K C 0.978 177.571 176.600 -0.013 0.000 1.009 219 K CA 0.559 56.840 56.287 -0.010 0.000 0.970 219 K CB 0.667 33.160 32.500 -0.012 0.000 0.934 219 K HN 0.473 nan 8.250 nan 0.000 0.479 220 T N -0.939 113.607 114.554 -0.012 0.000 2.904 220 T HA 0.198 4.547 4.350 -0.002 0.000 0.290 220 T C 1.561 176.247 174.700 -0.022 0.000 1.018 220 T CA -0.646 61.449 62.100 -0.008 0.000 1.075 220 T CB 0.499 69.376 68.868 0.015 0.000 0.986 220 T HN 0.473 nan 8.240 nan 0.000 0.523 221 I N 1.834 122.383 120.570 -0.034 0.000 2.208 221 I HA -0.058 4.110 4.170 -0.002 0.000 0.245 221 I C 2.832 178.928 176.117 -0.035 0.000 1.097 221 I CA 1.723 62.935 61.300 -0.145 0.000 1.363 221 I CB -0.933 36.913 38.000 -0.257 0.000 1.051 221 I HN 0.943 nan 8.210 nan 0.000 0.413 222 G N 0.508 109.369 108.800 0.102 0.000 2.421 222 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.216 222 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.216 222 G C 1.291 176.194 174.900 0.006 0.000 1.171 222 G CA 1.043 46.194 45.100 0.084 0.000 0.775 222 G HN 0.280 nan 8.290 nan 0.000 0.543 223 D N 0.161 120.563 120.400 0.004 0.000 2.117 223 D HA -0.089 4.550 4.640 -0.002 0.000 0.197 223 D C 2.797 179.082 176.300 -0.025 0.000 0.987 223 D CA 0.795 54.783 54.000 -0.020 0.000 0.829 223 D CB -0.467 40.324 40.800 -0.016 0.000 0.961 223 D HN 0.199 nan 8.370 nan 0.000 0.460 224 V N 1.046 120.938 119.914 -0.038 0.000 2.343 224 V HA -0.199 3.920 4.120 -0.002 0.000 0.247 224 V C 2.627 178.698 176.094 -0.038 0.000 1.051 224 V CA 1.072 63.338 62.300 -0.056 0.000 1.036 224 V CB -0.423 31.340 31.823 -0.101 0.000 0.654 224 V HN 0.197 nan 8.190 nan 0.000 0.451 225 L N -0.823 120.391 121.223 -0.014 0.000 2.093 225 L HA -0.100 4.238 4.340 -0.002 0.000 0.208 225 L C 2.048 179.026 176.870 0.180 0.000 1.085 225 L CA 1.345 56.253 54.840 0.114 0.000 0.755 225 L CB -0.275 41.894 42.059 0.183 0.000 0.904 225 L HN 0.303 nan 8.230 nan 0.000 0.435 226 L N -0.958 120.297 121.223 0.053 0.000 2.592 226 L HA 0.074 4.412 4.340 -0.002 0.000 0.227 226 L C 0.556 177.424 176.870 -0.003 0.000 1.127 226 L CA -0.347 54.489 54.840 -0.007 0.000 0.884 226 L CB -0.130 41.879 42.059 -0.084 0.000 1.065 226 L HN 0.121 nan 8.230 nan 0.000 0.457 227 E N 2.539 122.753 120.200 0.022 0.000 2.502 227 E HA 0.009 4.358 4.350 -0.002 0.000 0.261 227 E C -2.093 174.538 176.600 0.050 0.000 0.974 227 E CA -1.229 55.181 56.400 0.016 0.000 0.936 227 E CB 0.060 29.780 29.700 0.033 0.000 0.926 227 E HN 0.042 nan 8.360 nan 0.000 0.459 228 P HA 0.034 nan 4.420 nan 0.000 0.275 228 P C -0.314 177.048 177.300 0.102 0.000 1.228 228 P CA -0.098 63.016 63.100 0.023 0.000 0.786 228 P CB 0.400 31.980 31.700 -0.199 0.000 0.927 229 H N 2.608 121.678 119.070 0.000 0.000 3.107 229 H HA 0.081 4.635 4.556 -0.002 0.000 0.301 229 H C 0.358 175.520 175.328 -0.277 0.000 0.981 229 H CA -0.321 55.530 56.048 -0.329 0.000 1.443 229 H CB -0.227 29.445 29.762 -0.149 0.000 1.479 229 H HN 0.271 nan 8.280 nan 0.000 0.564 230 I N 4.517 124.926 120.570 -0.269 0.000 2.648 230 I HA -0.146 4.023 4.170 -0.002 0.000 0.284 230 I C 0.674 176.599 176.117 -0.319 0.000 1.153 230 I CA 0.227 61.398 61.300 -0.214 0.000 1.426 230 I CB 0.284 38.048 38.000 -0.392 0.000 1.381 230 I HN 0.685 nan 8.210 nan 0.000 0.571 231 N N 5.816 124.429 118.700 -0.145 0.000 2.437 231 N HA 0.098 4.837 4.740 -0.002 0.000 0.243 231 N C -0.143 175.254 175.510 -0.190 0.000 1.041 231 N CA -0.040 52.925 53.050 -0.141 0.000 0.940 231 N CB 0.319 38.780 38.487 -0.044 0.000 1.133 231 N HN 0.316 nan 8.380 nan 0.000 0.506 232 Y N 1.614 121.924 120.300 0.017 0.000 2.490 232 Y HA 0.074 4.622 4.550 -0.002 0.000 0.281 232 Y C 2.029 177.892 175.900 -0.062 0.000 1.174 232 Y CA 0.097 58.186 58.100 -0.018 0.000 1.295 232 Y CB -0.083 38.373 38.460 -0.007 0.000 1.062 232 Y HN 0.454 nan 8.280 nan 0.000 0.522 233 T N 0.037 114.632 114.554 0.069 0.000 2.635 233 T HA -0.223 4.125 4.350 -0.002 0.000 0.267 233 T C 1.760 176.478 174.700 0.030 0.000 1.040 233 T CA 1.940 64.069 62.100 0.048 0.000 1.156 233 T CB -0.191 68.712 68.868 0.059 0.000 0.863 233 T HN 0.356 nan 8.240 nan 0.000 0.430 234 N N 0.830 119.536 118.700 0.011 0.000 2.142 234 N HA 0.056 4.795 4.740 -0.002 0.000 0.186 234 N C 1.852 177.261 175.510 -0.169 0.000 1.023 234 N CA 0.638 53.705 53.050 0.027 0.000 0.852 234 N CB -0.518 38.037 38.487 0.113 0.000 0.998 234 N HN 0.383 nan 8.380 nan 0.000 0.424 235 I N 0.577 120.860 120.570 -0.478 0.000 2.226 235 I HA -0.203 3.966 4.170 -0.002 0.000 0.245 235 I C 1.436 177.034 176.117 -0.865 0.000 1.100 235 I CA 0.982 61.647 61.300 -1.059 0.000 1.374 235 I CB 0.082 37.533 38.000 -0.914 0.000 1.057 235 I HN -0.034 nan 8.210 nan 0.000 0.413 236 I N 0.567 120.887 120.570 -0.417 0.000 2.252 236 I HA -0.313 3.856 4.170 -0.002 0.000 0.245 236 I C 2.576 178.645 176.117 -0.079 0.000 1.102 236 I CA 1.604 62.777 61.300 -0.210 0.000 1.385 236 I CB -2.056 35.926 38.000 -0.030 0.000 1.064 236 I HN 0.454 nan 8.210 nan 0.000 0.414 237 H N 0.876 119.888 119.070 -0.097 0.000 2.352 237 H HA -0.225 4.330 4.556 -0.002 0.000 0.299 237 H C 1.803 177.134 175.328 0.005 0.000 1.097 237 H CA 2.146 58.185 56.048 -0.015 0.000 1.311 237 H CB 0.084 29.850 29.762 0.007 0.000 1.377 237 H HN 0.237 nan 8.280 nan 0.000 0.504 238 D N -0.118 120.233 120.400 -0.081 0.000 2.117 238 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 238 D C 2.224 178.558 176.300 0.057 0.000 0.987 238 D CA 0.724 54.717 54.000 -0.013 0.000 0.829 238 D CB -0.352 40.531 40.800 0.137 0.000 0.961 238 D HN 0.203 nan 8.370 nan 0.000 0.460 239 F N 0.718 120.629 119.950 -0.065 0.000 2.069 239 F HA -0.092 4.433 4.527 -0.002 0.000 0.298 239 F C 2.512 178.260 175.800 -0.086 0.000 1.113 239 F CA 0.652 58.614 58.000 -0.064 0.000 1.214 239 F CB -1.207 37.755 39.000 -0.063 0.000 0.978 239 F HN 0.031 nan 8.300 nan 0.000 0.474 240 L N -0.493 120.784 121.223 0.091 0.000 2.093 240 L HA -0.210 4.128 4.340 -0.002 0.000 0.208 240 L C 2.102 178.931 176.870 -0.068 0.000 1.085 240 L CA 1.593 56.437 54.840 0.005 0.000 0.755 240 L CB -0.659 41.397 42.059 -0.004 0.000 0.904 240 L HN 0.074 nan 8.230 nan 0.000 0.435 241 D N 0.084 120.372 120.400 -0.187 0.000 2.219 241 D HA -0.164 4.475 4.640 -0.002 0.000 0.205 241 D C 1.502 177.760 176.300 -0.070 0.000 0.970 241 D CA 0.972 54.854 54.000 -0.196 0.000 0.851 241 D CB 0.077 40.642 40.800 -0.391 0.000 0.943 241 D HN 0.201 nan 8.370 nan 0.000 0.488 242 N N -0.975 117.711 118.700 -0.025 0.000 2.238 242 N HA 0.165 4.904 4.740 -0.002 0.000 0.222 242 N C 0.697 176.208 175.510 0.001 0.000 1.133 242 N CA 0.558 53.612 53.050 0.007 0.000 0.854 242 N CB 1.172 39.687 38.487 0.046 0.000 1.041 242 N HN 0.242 nan 8.380 nan 0.000 0.510 243 G N 0.659 109.454 108.800 -0.008 0.000 2.143 243 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.249 243 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.249 243 G C 0.157 175.044 174.900 -0.021 0.000 0.981 243 G CA -0.100 44.992 45.100 -0.013 0.000 0.665 243 G HN 0.169 nan 8.290 nan 0.000 0.528 244 V N 1.391 121.290 119.914 -0.024 0.000 2.585 244 V HA 0.192 4.311 4.120 -0.002 0.000 0.296 244 V C 0.382 176.453 176.094 -0.037 0.000 1.035 244 V CA 0.065 62.325 62.300 -0.067 0.000 1.084 244 V CB 1.156 32.895 31.823 -0.140 0.000 0.953 244 V HN 0.294 nan 8.190 nan 0.000 0.483 245 D N 5.433 125.809 120.400 -0.040 0.000 2.522 245 D HA 0.296 4.935 4.640 -0.002 0.000 0.218 245 D C 0.101 176.399 176.300 -0.004 0.000 1.149 245 D CA 0.117 54.110 54.000 -0.013 0.000 0.981 245 D CB 0.533 41.329 40.800 -0.006 0.000 1.041 245 D HN 0.394 nan 8.370 nan 0.000 0.518 246 I N 1.778 122.353 120.570 0.008 0.000 2.396 246 I HA 0.034 4.203 4.170 -0.002 0.000 0.289 246 I C 1.674 177.813 176.117 0.037 0.000 1.056 246 I CA -0.136 61.181 61.300 0.028 0.000 1.365 246 I CB 1.173 39.205 38.000 0.053 0.000 1.407 246 I HN -0.045 nan 8.210 nan 0.000 0.509 247 K N 4.265 124.690 120.400 0.043 0.000 2.323 247 K HA 0.266 4.585 4.320 -0.002 0.000 0.197 247 K C 0.775 177.399 176.600 0.039 0.000 1.043 247 K CA 0.038 56.347 56.287 0.037 0.000 0.997 247 K CB 0.552 33.072 32.500 0.034 0.000 0.807 247 K HN 0.858 nan 8.250 nan 0.000 0.497 251 H N 4.051 123.151 119.070 0.050 0.000 2.742 251 H HA 0.400 4.955 4.556 -0.002 0.000 0.302 251 H C -0.553 174.821 175.328 0.077 0.000 1.069 251 H CA -0.512 55.583 56.048 0.079 0.000 1.446 251 H CB 0.451 30.283 29.762 0.117 0.000 1.462 251 H HN 0.473 nan 8.280 nan 0.000 0.499 252 I N 7.348 127.899 120.570 -0.031 0.000 2.269 252 I HA -0.006 4.163 4.170 -0.002 0.000 0.293 252 I C 1.216 177.185 176.117 -0.248 0.000 1.106 252 I CA 0.018 61.230 61.300 -0.147 0.000 1.248 252 I CB -0.165 37.724 38.000 -0.184 0.000 1.444 252 I HN 0.685 nan 8.210 nan 0.000 0.497 253 T N 2.451 116.857 114.554 -0.246 0.000 2.624 253 T HA 0.509 4.857 4.350 -0.002 0.000 0.223 253 T C 0.804 175.432 174.700 -0.120 0.000 0.992 253 T CA -0.461 61.530 62.100 -0.183 0.000 1.111 253 T CB -0.209 68.556 68.868 -0.172 0.000 2.611 253 T HN 0.474 nan 8.240 nan 0.000 0.489 254 G N -0.692 108.063 108.800 -0.076 0.000 2.414 254 G HA2 0.393 4.352 3.960 -0.002 0.000 0.236 254 G HA3 0.393 4.352 3.960 -0.002 0.000 0.236 254 G C 1.127 175.945 174.900 -0.137 0.000 1.293 254 G CA 0.037 45.078 45.100 -0.098 0.000 0.869 254 G HN 1.942 nan 8.290 nan 0.000 0.556 255 G N 0.322 109.003 108.800 -0.197 0.000 2.159 255 G HA2 0.208 4.166 3.960 -0.002 0.000 0.256 255 G HA3 0.208 4.166 3.960 -0.002 0.000 0.256 255 G C 1.427 176.211 174.900 -0.193 0.000 0.977 255 G CA 0.653 45.639 45.100 -0.190 0.000 0.652 255 G HN 2.774 nan 8.290 nan 0.000 0.531 256 G N -1.010 107.643 108.800 -0.246 0.000 2.601 256 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.261 256 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.261 256 G C 0.645 175.409 174.900 -0.227 0.000 1.289 256 G CA 0.490 45.395 45.100 -0.325 0.000 0.920 256 G HN 0.946 nan 8.290 nan 0.000 0.571 257 F N 0.032 119.953 119.950 -0.049 0.000 2.171 257 F HA 0.087 4.613 4.527 -0.002 0.000 0.300 257 F C 2.895 178.669 175.800 -0.043 0.000 1.090 257 F CA 1.737 59.713 58.000 -0.039 0.000 1.293 257 F CB -0.548 38.443 39.000 -0.015 0.000 1.013 257 F HN 0.314 nan 8.300 nan 0.000 0.486 258 I N -0.256 120.391 120.570 0.128 0.000 2.315 258 I HA -0.230 3.939 4.170 -0.002 0.000 0.248 258 I C 2.402 178.530 176.117 0.018 0.000 1.117 258 I CA 1.439 62.772 61.300 0.055 0.000 1.404 258 I CB -0.383 37.624 38.000 0.011 0.000 1.071 258 I HN 0.090 nan 8.210 nan 0.000 0.419 259 E N 1.222 121.413 120.200 -0.014 0.000 2.107 259 E HA -0.175 4.173 4.350 -0.002 0.000 0.191 259 E C 1.823 178.421 176.600 -0.004 0.000 0.982 259 E CA 1.389 57.775 56.400 -0.024 0.000 0.809 259 E CB 0.100 29.766 29.700 -0.057 0.000 0.756 259 E HN 0.400 nan 8.360 nan 0.000 0.459 260 N N -0.349 118.355 118.700 0.008 0.000 2.454 260 N HA 0.090 4.829 4.740 -0.002 0.000 0.177 260 N C 1.800 177.338 175.510 0.047 0.000 1.049 260 N CA 0.483 53.545 53.050 0.020 0.000 0.887 260 N CB 0.242 38.730 38.487 0.001 0.000 1.095 260 N HN 0.239 nan 8.380 nan 0.000 0.446 261 I N 1.850 122.461 120.570 0.068 0.000 2.315 261 I HA -0.108 4.061 4.170 -0.002 0.000 0.248 261 I C -0.808 175.330 176.117 0.036 0.000 1.117 261 I CA 0.984 62.321 61.300 0.062 0.000 1.404 261 I CB -1.142 36.899 38.000 0.068 0.000 1.071 261 I HN -0.032 nan 8.210 nan 0.000 0.419 262 P HA -0.159 nan 4.420 nan 0.000 0.218 262 P C 1.390 178.701 177.300 0.018 0.000 1.148 262 P CA 1.387 64.498 63.100 0.018 0.000 0.822 262 P CB -0.100 31.608 31.700 0.014 0.000 0.784 263 R N -0.819 119.695 120.500 0.023 0.000 2.119 263 R HA -0.116 4.223 4.340 -0.002 0.000 0.246 263 R C 2.102 178.416 176.300 0.024 0.000 1.146 263 R CA 1.333 57.447 56.100 0.023 0.000 0.962 263 R CB -1.324 28.993 30.300 0.029 0.000 0.863 263 R HN 0.132 nan 8.270 nan 0.000 0.442 264 V N 1.067 120.997 119.914 0.027 0.000 3.506 264 V HA 0.115 4.233 4.120 -0.002 0.000 0.263 264 V C 0.425 176.531 176.094 0.019 0.000 1.203 264 V CA 0.274 62.590 62.300 0.027 0.000 1.133 264 V CB 0.058 31.902 31.823 0.035 0.000 0.802 264 V HN 0.103 nan 8.190 nan 0.000 0.459 265 L N 2.546 123.777 121.223 0.014 0.000 2.367 265 L HA 0.330 4.668 4.340 -0.002 0.000 0.275 265 L C -1.974 174.900 176.870 0.007 0.000 1.129 265 L CA -1.641 53.203 54.840 0.007 0.000 0.839 265 L CB 0.473 42.533 42.059 0.002 0.000 1.133 265 L HN 0.125 nan 8.230 nan 0.000 0.453 266 P HA -0.067 nan 4.420 nan 0.000 0.268 266 P C -0.553 176.749 177.300 0.002 0.000 1.208 266 P CA -0.219 62.883 63.100 0.005 0.000 0.777 266 P CB 0.377 32.079 31.700 0.003 0.000 0.875 267 Q N 1.314 121.116 119.800 0.003 0.000 2.283 267 Q HA 0.127 4.466 4.340 -0.002 0.000 0.301 267 Q C 1.114 177.113 176.000 -0.001 0.000 1.063 267 Q CA 1.395 57.199 55.803 0.002 0.000 0.952 267 Q CB -0.479 28.260 28.738 0.002 0.000 1.166 267 Q HN 0.843 nan 8.270 nan 0.000 0.381 268 G N 3.079 111.878 108.800 -0.002 0.000 2.217 268 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.246 268 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.246 268 G C -0.004 174.891 174.900 -0.007 0.000 0.990 268 G CA 0.110 45.208 45.100 -0.004 0.000 0.627 268 G HN 0.527 nan 8.290 nan 0.000 0.522 269 L N 0.634 121.853 121.223 -0.007 0.000 2.360 269 L HA 0.728 5.067 4.340 -0.002 0.000 0.271 269 L C 1.085 177.946 176.870 -0.014 0.000 1.057 269 L CA -0.158 54.674 54.840 -0.012 0.000 0.803 269 L CB 1.493 43.545 42.059 -0.012 0.000 1.207 269 L HN 0.287 nan 8.230 nan 0.000 0.445 270 G N 0.256 109.042 108.800 -0.022 0.000 3.105 270 G HA2 0.827 4.785 3.960 -0.002 0.000 0.277 270 G HA3 0.827 4.785 3.960 -0.002 0.000 0.277 270 G C -1.821 173.055 174.900 -0.041 0.000 1.375 270 G CA -0.321 44.763 45.100 -0.026 0.000 0.962 270 G HN 0.783 nan 8.290 nan 0.000 0.541 271 A N -0.677 122.113 122.820 -0.051 0.000 2.539 271 A HA 0.776 5.095 4.320 -0.002 0.000 0.296 271 A C -0.967 176.560 177.584 -0.094 0.000 1.073 271 A CA -0.579 51.410 52.037 -0.080 0.000 0.700 271 A CB 1.821 20.767 19.000 -0.091 0.000 1.296 271 A HN 1.061 nan 8.150 nan 0.000 0.405 272 Q N 1.608 121.336 119.800 -0.120 0.000 2.310 272 Q HA 0.685 5.024 4.340 -0.002 0.000 0.270 272 Q C -1.510 174.384 176.000 -0.177 0.000 1.025 272 Q CA -0.665 55.061 55.803 -0.129 0.000 0.772 272 Q CB 1.647 30.323 28.738 -0.103 0.000 1.253 272 Q HN 0.480 nan 8.270 nan 0.000 0.450 273 I N 2.790 123.231 120.570 -0.214 0.000 2.339 273 I HA 0.261 4.430 4.170 -0.002 0.000 0.290 273 I C -0.555 175.444 176.117 -0.197 0.000 0.994 273 I CA -0.619 60.516 61.300 -0.275 0.000 1.191 273 I CB 1.526 39.219 38.000 -0.510 0.000 1.343 273 I HN 0.755 nan 8.210 nan 0.000 0.458 274 D N 7.151 127.465 120.400 -0.144 0.000 2.374 274 D HA 0.061 4.700 4.640 -0.002 0.000 0.240 274 D C 1.337 177.534 176.300 -0.172 0.000 1.229 274 D CA -0.139 53.778 54.000 -0.139 0.000 0.895 274 D CB 1.149 41.883 40.800 -0.109 0.000 1.046 274 D HN 0.545 nan 8.370 nan 0.000 0.498 275 K N 1.270 121.506 120.400 -0.272 0.000 2.209 275 K HA -0.130 4.189 4.320 -0.002 0.000 0.204 275 K C 0.341 176.540 176.600 -0.668 0.000 1.048 275 K CA 0.892 56.906 56.287 -0.455 0.000 0.940 275 K CB 0.285 32.471 32.500 -0.523 0.000 0.729 275 K HN 0.093 nan 8.250 nan 0.000 0.451 276 D N 1.433 121.593 120.400 -0.400 0.000 2.349 276 D HA -0.041 4.598 4.640 -0.002 0.000 0.224 276 D C 1.418 177.534 176.300 -0.307 0.000 1.029 276 D CA 0.905 54.708 54.000 -0.328 0.000 0.879 276 D CB 0.425 41.119 40.800 -0.178 0.000 0.906 276 D HN 0.447 nan 8.370 nan 0.000 0.528 277 S N -0.043 115.467 115.700 -0.317 0.000 2.562 277 S HA 0.026 4.494 4.470 -0.002 0.000 0.221 277 S C 0.506 175.035 174.600 -0.118 0.000 0.975 277 S CA -0.330 57.805 58.200 -0.108 0.000 0.918 277 S CB -0.446 62.764 63.200 0.016 0.000 0.772 277 S HN 0.227 nan 8.310 nan 0.000 0.531 278 F N -0.830 118.921 119.950 -0.332 0.000 2.626 278 F HA 0.903 5.429 4.527 -0.002 0.000 0.311 278 F C -0.329 175.264 175.800 -0.345 0.000 1.088 278 F CA -1.914 55.605 58.000 -0.802 0.000 0.949 278 F CB 0.824 39.187 39.000 -1.063 0.000 1.322 278 F HN 0.022 nan 8.300 nan 0.000 0.461 279 A N 1.062 123.853 122.820 -0.049 0.000 2.440 279 A HA 0.547 4.866 4.320 -0.002 0.000 0.251 279 A C -0.120 177.578 177.584 0.191 0.000 1.089 279 A CA -0.212 51.889 52.037 0.106 0.000 0.779 279 A CB -0.110 19.025 19.000 0.225 0.000 1.022 279 A HN 0.785 nan 8.150 nan 0.000 0.492 280 T N 5.139 119.765 114.554 0.119 0.000 2.744 280 T HA 0.448 4.797 4.350 -0.002 0.000 0.291 280 T C -2.388 172.434 174.700 0.204 0.000 0.957 280 T CA -0.589 61.614 62.100 0.171 0.000 1.002 280 T CB 0.705 69.622 68.868 0.081 0.000 0.919 280 T HN 0.464 nan 8.240 nan 0.000 0.468 281 P HA 0.095 nan 4.420 nan 0.000 0.265 281 P C 0.624 177.986 177.300 0.102 0.000 1.187 281 P CA -0.093 63.118 63.100 0.186 0.000 0.766 281 P CB 0.447 32.250 31.700 0.171 0.000 0.820 282 A N 3.458 126.298 122.820 0.033 0.000 1.948 282 A HA -0.243 4.076 4.320 -0.002 0.000 0.220 282 A C 1.961 179.508 177.584 -0.063 0.000 1.177 282 A CA 1.703 53.741 52.037 0.001 0.000 0.636 282 A CB -1.388 17.611 19.000 -0.002 0.000 0.815 282 A HN 0.598 nan 8.150 nan 0.000 0.449 283 I N -1.410 119.057 120.570 -0.171 0.000 2.286 283 I HA -0.190 3.979 4.170 -0.002 0.000 0.248 283 I C 1.965 177.897 176.117 -0.309 0.000 1.115 283 I CA 1.325 62.456 61.300 -0.283 0.000 1.392 283 I CB -0.457 37.290 38.000 -0.421 0.000 1.065 283 I HN 0.300 nan 8.210 nan 0.000 0.418 284 F N 0.857 120.708 119.950 -0.165 0.000 2.146 284 F HA -0.101 4.425 4.527 -0.002 0.000 0.298 284 F C 2.385 178.083 175.800 -0.169 0.000 1.096 284 F CA 1.332 59.184 58.000 -0.247 0.000 1.275 284 F CB -0.923 37.918 39.000 -0.266 0.000 1.008 284 F HN -0.028 nan 8.300 nan 0.000 0.480 285 K N -0.079 120.368 120.400 0.077 0.000 2.057 285 K HA -0.135 4.184 4.320 -0.002 0.000 0.207 285 K C 1.045 177.637 176.600 -0.013 0.000 1.049 285 K CA 0.550 56.855 56.287 0.030 0.000 0.931 285 K CB -0.622 31.898 32.500 0.033 0.000 0.714 285 K HN 0.087 nan 8.250 nan 0.000 0.440 289 R N 0.970 121.453 120.500 -0.028 0.000 2.057 289 R HA 0.077 4.415 4.340 -0.002 0.000 0.229 289 R C 2.085 178.361 176.300 -0.041 0.000 1.136 289 R CA 1.522 57.608 56.100 -0.024 0.000 0.952 289 R CB -0.195 30.092 30.300 -0.022 0.000 0.848 289 R HN 0.355 nan 8.270 nan 0.000 0.430 290 I N 0.365 120.876 120.570 -0.098 0.000 2.118 290 I HA -0.241 3.928 4.170 -0.002 0.000 0.241 290 I C 2.262 178.334 176.117 -0.076 0.000 1.070 290 I CA 1.791 63.019 61.300 -0.120 0.000 1.327 290 I CB -0.531 37.307 38.000 -0.271 0.000 1.034 290 I HN 0.456 nan 8.210 nan 0.000 0.405 291 G N -0.877 107.890 108.800 -0.056 0.000 2.813 291 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.209 291 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.209 291 G C 0.220 175.135 174.900 0.025 0.000 1.150 291 G CA 0.100 45.204 45.100 0.007 0.000 0.785 291 G HN 0.449 nan 8.290 nan 0.000 0.535 292 D N -0.231 120.179 120.400 0.015 0.000 2.737 292 D HA -0.148 4.491 4.640 -0.002 0.000 0.238 292 D C 0.101 176.422 176.300 0.034 0.000 1.157 292 D CA 0.778 54.791 54.000 0.022 0.000 0.694 292 D CB -1.318 39.493 40.800 0.018 0.000 1.021 292 D HN 0.384 nan 8.370 nan 0.000 0.420 293 I N 0.393 120.988 120.570 0.041 0.000 2.412 293 I HA 0.164 4.333 4.170 -0.002 0.000 0.296 293 I C 1.142 177.294 176.117 0.059 0.000 0.987 293 I CA -0.837 60.491 61.300 0.047 0.000 1.180 293 I CB 1.647 39.675 38.000 0.047 0.000 1.340 293 I HN 0.060 nan 8.210 nan 0.000 0.455 294 S N 4.557 120.302 115.700 0.076 0.000 2.579 294 S HA 0.127 4.595 4.470 -0.002 0.000 0.275 294 S C 0.936 175.618 174.600 0.138 0.000 1.345 294 S CA -0.486 57.777 58.200 0.105 0.000 1.031 294 S CB 1.178 64.456 63.200 0.130 0.000 0.892 294 S HN 0.621 nan 8.310 nan 0.000 0.529 295 E N 0.791 121.086 120.200 0.158 0.000 2.058 295 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 295 E C 1.541 178.313 176.600 0.287 0.000 0.997 295 E CA 1.306 57.839 56.400 0.223 0.000 0.801 295 E CB -0.380 29.438 29.700 0.196 0.000 0.746 295 E HN 0.853 nan 8.360 nan 0.000 0.450 296 F N 2.275 122.289 119.950 0.106 0.000 2.091 296 F HA -0.178 4.348 4.527 -0.002 0.000 0.299 296 F C 1.368 177.216 175.800 0.081 0.000 1.103 296 F CA 1.250 59.301 58.000 0.086 0.000 1.228 296 F CB 0.108 39.126 39.000 0.030 0.000 0.984 296 F HN -0.156 nan 8.300 nan 0.000 0.477 300 R N 0.306 120.636 120.500 -0.284 0.000 2.115 300 R HA -0.042 4.296 4.340 -0.002 0.000 0.230 300 R C 1.165 177.254 176.300 -0.351 0.000 1.111 300 R CA 2.073 57.955 56.100 -0.364 0.000 0.976 300 R CB 0.025 30.043 30.300 -0.471 0.000 0.870 300 R HN 0.136 nan 8.270 nan 0.000 0.445 301 S N -1.100 114.322 115.700 -0.463 0.000 2.499 301 S HA 0.235 4.704 4.470 -0.002 0.000 0.225 301 S C -0.353 173.744 174.600 -0.838 0.000 1.050 301 S CA 0.017 57.770 58.200 -0.744 0.000 0.928 301 S CB 0.324 62.832 63.200 -1.153 0.000 0.803 301 S HN 0.075 nan 8.310 nan 0.000 0.506 302 F N 2.308 122.050 119.950 -0.346 0.000 2.598 302 F HA 0.460 4.986 4.527 -0.002 0.000 0.327 302 F C 0.405 175.839 175.800 -0.611 0.000 1.057 302 F CA -1.873 55.881 58.000 -0.411 0.000 0.957 302 F CB 0.710 39.425 39.000 -0.474 0.000 1.278 302 F HN 0.020 nan 8.300 nan 0.000 0.484 306 I N 2.514 122.968 120.570 -0.194 0.000 2.382 306 I HA 0.537 4.706 4.170 -0.002 0.000 0.286 306 I C 0.825 176.883 176.117 -0.098 0.000 1.002 306 I CA -0.680 60.528 61.300 -0.155 0.000 1.135 306 I CB 0.811 38.685 38.000 -0.210 0.000 1.288 306 I HN 0.038 nan 8.210 nan 0.000 0.448 310 I N 1.969 122.609 120.570 0.117 0.000 2.499 310 I HA 0.517 4.685 4.170 -0.002 0.000 0.288 310 I C -0.778 175.454 176.117 0.193 0.000 1.048 310 I CA -1.095 60.294 61.300 0.147 0.000 1.062 310 I CB 1.955 40.059 38.000 0.174 0.000 1.238 310 I HN 0.617 nan 8.210 nan 0.000 0.426 311 I N 5.730 126.378 120.570 0.131 0.000 2.354 311 I HA 0.795 4.964 4.170 -0.002 0.000 0.292 311 I C 0.051 176.250 176.117 0.136 0.000 0.989 311 I CA -0.171 61.194 61.300 0.108 0.000 1.188 311 I CB 1.641 39.664 38.000 0.039 0.000 1.342 311 I HN 0.684 nan 8.210 nan 0.000 0.457 312 A N 3.864 126.803 122.820 0.199 0.000 2.601 312 A HA 0.669 4.987 4.320 -0.002 0.000 0.291 312 A C -0.447 177.253 177.584 0.193 0.000 1.075 312 A CA -0.649 51.495 52.037 0.177 0.000 0.671 312 A CB 1.362 20.450 19.000 0.146 0.000 1.277 312 A HN 0.674 nan 8.150 nan 0.000 0.417 313 S N 0.162 115.935 115.700 0.121 0.000 2.579 313 S HA 0.242 4.710 4.470 -0.002 0.000 0.275 313 S C 0.969 175.674 174.600 0.175 0.000 1.345 313 S CA 0.677 58.937 58.200 0.101 0.000 1.031 313 S CB 1.046 64.281 63.200 0.060 0.000 0.892 313 S HN 1.039 nan 8.310 nan 0.000 0.529 314 Q N 1.532 121.414 119.800 0.137 0.000 2.173 314 Q HA -0.224 4.115 4.340 -0.002 0.000 0.208 314 Q C 1.310 177.450 176.000 0.232 0.000 0.989 314 Q CA 2.484 58.404 55.803 0.195 0.000 0.872 314 Q CB -0.646 28.154 28.738 0.104 0.000 0.909 314 Q HN 0.965 nan 8.270 nan 0.000 0.420 315 D N -1.137 119.345 120.400 0.137 0.000 2.378 315 D HA -0.137 4.502 4.640 -0.002 0.000 0.227 315 D C 0.921 177.263 176.300 0.070 0.000 1.012 315 D CA 0.457 54.517 54.000 0.100 0.000 0.905 315 D CB -0.139 40.695 40.800 0.056 0.000 0.895 315 D HN 0.309 nan 8.370 nan 0.000 0.532 316 Q N -0.871 118.969 119.800 0.066 0.000 2.424 316 Q HA 0.042 4.380 4.340 -0.002 0.000 0.204 316 Q C 1.266 177.203 176.000 -0.104 0.000 0.933 316 Q CA -0.026 55.748 55.803 -0.049 0.000 0.929 316 Q CB -0.384 28.291 28.738 -0.104 0.000 1.037 316 Q HN 0.299 nan 8.270 nan 0.000 0.511 317 F N 2.980 122.815 119.950 -0.191 0.000 2.171 317 F HA -0.170 4.356 4.527 -0.002 0.000 0.300 317 F C 0.998 176.691 175.800 -0.177 0.000 1.090 317 F CA 1.141 58.989 58.000 -0.253 0.000 1.293 317 F CB -0.153 38.891 39.000 0.073 0.000 1.013 317 F HN 0.054 nan 8.300 nan 0.000 0.486 318 D N 0.329 120.709 120.400 -0.033 0.000 2.103 318 D HA -0.186 4.453 4.640 -0.002 0.000 0.190 318 D C 1.450 177.669 176.300 -0.135 0.000 0.997 318 D CA 1.287 55.208 54.000 -0.132 0.000 0.833 318 D CB -0.576 40.186 40.800 -0.064 0.000 0.961 318 D HN 0.094 nan 8.370 nan 0.000 0.447 322 E N 1.390 121.572 120.200 -0.030 0.000 2.047 322 E HA -0.080 4.268 4.350 -0.002 0.000 0.191 322 E C 2.010 178.660 176.600 0.085 0.000 0.987 322 E CA 1.151 57.556 56.400 0.009 0.000 0.799 322 E CB -0.126 29.566 29.700 -0.013 0.000 0.752 322 E HN 0.470 nan 8.360 nan 0.000 0.449 323 L N 0.393 121.707 121.223 0.150 0.000 2.141 323 L HA -0.100 4.239 4.340 -0.002 0.000 0.209 323 L C 2.666 179.768 176.870 0.387 0.000 1.094 323 L CA 0.974 55.979 54.840 0.275 0.000 0.763 323 L CB -0.419 41.880 42.059 0.401 0.000 0.908 323 L HN 0.111 nan 8.230 nan 0.000 0.437 324 A N -0.073 122.996 122.820 0.415 0.000 2.066 324 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 324 A C 2.260 180.002 177.584 0.264 0.000 1.157 324 A CA 1.095 53.374 52.037 0.404 0.000 0.670 324 A CB -0.242 18.988 19.000 0.383 0.000 0.804 324 A HN 0.300 nan 8.150 nan 0.000 0.453 325 K N 0.496 120.990 120.400 0.158 0.000 2.074 325 K HA -0.222 4.096 4.320 -0.002 0.000 0.209 325 K C 1.981 178.600 176.600 0.032 0.000 1.048 325 K CA 1.876 58.210 56.287 0.078 0.000 0.926 325 K CB -0.217 32.308 32.500 0.042 0.000 0.713 325 K HN 0.740 nan 8.250 nan 0.000 0.444 326 K N 0.345 120.725 120.400 -0.034 0.000 2.362 326 K HA -0.089 4.229 4.320 -0.002 0.000 0.200 326 K C 0.070 176.518 176.600 -0.254 0.000 1.046 326 K CA 0.993 57.178 56.287 -0.169 0.000 0.952 326 K CB -0.035 32.309 32.500 -0.260 0.000 0.753 326 K HN 0.194 nan 8.250 nan 0.000 0.466 327 H N 2.415 121.504 119.070 0.031 0.000 2.908 327 H HA 0.056 4.610 4.556 -0.002 0.000 0.269 327 H C 0.406 175.756 175.328 0.037 0.000 1.303 327 H CA 0.326 56.389 56.048 0.025 0.000 1.341 327 H CB 1.144 30.912 29.762 0.009 0.000 1.519 327 H HN 0.310 nan 8.280 nan 0.000 0.505 328 T N -1.420 113.186 114.554 0.086 0.000 3.129 328 T HA -0.023 4.325 4.350 -0.002 0.000 0.251 328 T C 1.111 175.855 174.700 0.074 0.000 1.117 328 T CA -0.065 62.075 62.100 0.065 0.000 1.034 328 T CB 0.183 69.067 68.868 0.028 0.000 0.968 328 T HN 0.265 nan 8.240 nan 0.000 0.526 329 N N 1.125 119.879 118.700 0.091 0.000 2.336 329 N HA 0.144 4.883 4.740 -0.002 0.000 0.189 329 N C 0.245 175.824 175.510 0.115 0.000 1.113 329 N CA 0.273 53.369 53.050 0.077 0.000 0.858 329 N CB 0.921 39.437 38.487 0.048 0.000 0.970 329 N HN 0.485 nan 8.380 nan 0.000 0.471 330 T N -0.572 114.074 114.554 0.153 0.000 2.821 330 T HA 0.370 4.718 4.350 -0.002 0.000 0.306 330 T C -1.804 172.998 174.700 0.169 0.000 1.313 330 T CA -0.743 61.482 62.100 0.209 0.000 1.012 330 T CB 1.989 71.052 68.868 0.324 0.000 1.298 330 T HN -0.078 nan 8.240 nan 0.000 0.502 331 K N 2.562 123.054 120.400 0.154 0.000 2.378 331 K HA 0.685 5.004 4.320 -0.002 0.000 0.252 331 K C -1.343 175.238 176.600 -0.032 0.000 0.931 331 K CA -0.895 55.397 56.287 0.009 0.000 0.794 331 K CB 1.531 33.961 32.500 -0.117 0.000 1.181 331 K HN 0.448 nan 8.250 nan 0.000 0.425 332 L N 4.692 125.905 121.223 -0.015 0.000 2.305 332 L HA 0.407 4.745 4.340 -0.002 0.000 0.281 332 L C -1.749 175.120 176.870 -0.002 0.000 1.085 332 L CA 0.224 55.126 54.840 0.104 0.000 0.813 332 L CB 0.276 42.483 42.059 0.247 0.000 1.157 332 L HN 0.578 nan 8.230 nan 0.000 0.436 333 Y N 2.419 122.869 120.300 0.250 0.000 2.536 333 Y HA 0.454 5.003 4.550 -0.002 0.000 0.347 333 Y C -0.278 175.702 175.900 0.133 0.000 1.000 333 Y CA -0.657 57.581 58.100 0.229 0.000 1.051 333 Y CB 1.566 40.154 38.460 0.213 0.000 1.259 333 Y HN 0.562 nan 8.280 nan 0.000 0.468 334 Q N 3.568 123.475 119.800 0.179 0.000 2.322 334 Q HA 0.403 4.742 4.340 -0.002 0.000 0.256 334 Q C 0.056 176.014 176.000 -0.069 0.000 0.960 334 Q CA -0.136 55.565 55.803 -0.170 0.000 0.934 334 Q CB 0.539 29.034 28.738 -0.405 0.000 1.200 334 Q HN 0.893 nan 8.270 nan 0.000 0.435 335 I N 0.336 120.811 120.570 -0.159 0.000 4.327 335 I HA 0.605 4.774 4.170 -0.002 0.000 0.331 335 I C 0.453 176.473 176.117 -0.161 0.000 1.348 335 I CA -0.085 61.175 61.300 -0.067 0.000 1.152 335 I CB 1.027 38.999 38.000 -0.046 0.000 1.151 335 I HN 0.590 nan 8.210 nan 0.000 0.410 336 G N 1.929 110.574 108.800 -0.259 0.000 2.428 336 G HA2 0.447 4.406 3.960 -0.002 0.000 0.305 336 G HA3 0.447 4.406 3.960 -0.002 0.000 0.305 336 G C -1.929 172.814 174.900 -0.262 0.000 1.260 336 G CA -0.444 44.513 45.100 -0.238 0.000 0.853 336 G HN 0.388 nan 8.290 nan 0.000 0.480 337 K N -1.230 119.047 120.400 -0.205 0.000 2.556 337 K HA 0.687 5.005 4.320 -0.002 0.000 0.274 337 K C -1.383 175.137 176.600 -0.133 0.000 0.966 337 K CA -1.012 55.169 56.287 -0.177 0.000 0.865 337 K CB 1.936 34.349 32.500 -0.144 0.000 1.444 337 K HN 0.344 nan 8.250 nan 0.000 0.433 338 I N 2.439 122.945 120.570 -0.107 0.000 2.472 338 I HA 0.251 4.419 4.170 -0.002 0.000 0.290 338 I C 0.688 176.768 176.117 -0.061 0.000 1.016 338 I CA 0.055 61.309 61.300 -0.076 0.000 1.348 338 I CB 0.998 38.963 38.000 -0.057 0.000 1.417 338 I HN 0.971 nan 8.210 nan 0.000 0.521 339 T N 1.535 116.059 114.554 -0.051 0.000 2.773 339 T HA 0.384 4.732 4.350 -0.002 0.000 0.278 339 T C 0.396 175.078 174.700 -0.031 0.000 1.011 339 T CA -0.740 61.335 62.100 -0.042 0.000 1.014 339 T CB 1.653 70.495 68.868 -0.044 0.000 1.293 339 T HN 0.524 nan 8.240 nan 0.000 0.554 340 N N 0.003 118.687 118.700 -0.026 0.000 2.235 340 N HA 0.064 4.803 4.740 -0.002 0.000 0.209 340 N C 1.690 177.189 175.510 -0.017 0.000 1.122 340 N CA 0.263 53.302 53.050 -0.019 0.000 0.845 340 N CB 0.232 38.709 38.487 -0.016 0.000 1.004 340 N HN 0.691 nan 8.380 nan 0.000 0.499 341 S N -0.294 115.394 115.700 -0.020 0.000 2.447 341 S HA -0.007 4.462 4.470 -0.002 0.000 0.233 341 S C 1.691 176.284 174.600 -0.013 0.000 1.006 341 S CA 1.192 59.382 58.200 -0.017 0.000 0.957 341 S CB -0.191 62.996 63.200 -0.021 0.000 0.773 341 S HN 0.388 nan 8.310 nan 0.000 0.507 342 G N 0.729 109.521 108.800 -0.012 0.000 2.184 342 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.264 342 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.264 342 G C -0.018 174.879 174.900 -0.006 0.000 0.975 342 G CA 0.626 45.722 45.100 -0.008 0.000 0.642 342 G HN 0.660 nan 8.290 nan 0.000 0.536 343 K N -0.547 119.848 120.400 -0.008 0.000 2.395 343 K HA 0.660 4.978 4.320 -0.002 0.000 0.247 343 K C -0.559 176.034 176.600 -0.011 0.000 0.973 343 K CA -0.954 55.330 56.287 -0.004 0.000 0.828 343 K CB 2.979 35.479 32.500 0.001 0.000 1.272 343 K HN 0.006 nan 8.250 nan 0.000 0.439 344 V N 1.873 121.784 119.914 -0.004 0.000 2.364 344 V HA 0.204 4.323 4.120 -0.002 0.000 0.272 344 V C -0.187 175.901 176.094 -0.011 0.000 1.036 344 V CA -0.373 61.919 62.300 -0.013 0.000 0.880 344 V CB 0.962 32.790 31.823 0.008 0.000 0.991 344 V HN 0.725 nan 8.190 nan 0.000 0.460 345 E N 4.906 125.083 120.200 -0.037 0.000 2.222 345 E HA 0.593 4.942 4.350 -0.002 0.000 0.267 345 E C -1.344 175.209 176.600 -0.078 0.000 0.884 345 E CA -0.758 55.621 56.400 -0.036 0.000 0.764 345 E CB 1.776 31.456 29.700 -0.034 0.000 1.169 345 E HN 0.635 nan 8.360 nan 0.000 0.413 346 I N 6.250 126.773 120.570 -0.078 0.000 2.339 346 I HA 0.343 4.511 4.170 -0.002 0.000 0.290 346 I C -0.098 175.922 176.117 -0.162 0.000 0.994 346 I CA -0.635 60.571 61.300 -0.157 0.000 1.191 346 I CB 0.804 38.680 38.000 -0.206 0.000 1.343 346 I HN 0.480 nan 8.210 nan 0.000 0.458 347 I N 0.000 120.465 120.570 -0.174 0.000 2.984 347 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 347 I CA 0.000 61.215 61.300 -0.141 0.000 1.566 347 I CB 0.000 37.938 38.000 -0.103 0.000 1.214 347 I HN 0.000 nan 8.210 nan 0.000 0.494