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 2j6g_1_A DATA FIRST_RESID 0 DATA SEQUENCE SWMTGDFNGS VDIGGSITAD DYRQKWEWKV GTGLNGFGNV LNDLTNGGTK DATA SEQUENCE LTITVTGNKP ILLGRTKEAF ATPVTGGVDG IPHIAFTDYE GASVVLRKPX DATA SEQUENCE XXTNKNGLAY FVLPMKNAGG TKVGSVKVNA SYAGVLGRGG VTSADGELLS DATA SEQUENCE LFADGLSSIF YGGLPRGSEL SAGSAAAART KLFGSLSRDD ILGQIQRVNA DATA SEQUENCE NVTSLVDVAG SYRENMEYTD GNVVSAAYAL GIANGQTIEA TFNQAVTTST DATA SEQUENCE QWSAPLNVAI TYY 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.545 174.600 -0.092 0.000 1.055 0 S CA 0.000 58.223 58.200 0.039 0.000 1.107 0 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 1 W N 1.677 123.002 121.300 0.042 0.000 2.689 1 W HA 0.825 5.487 4.660 0.003 0.000 0.340 1 W C -0.058 176.493 176.519 0.053 0.000 1.060 1 W CA -0.867 56.494 57.345 0.027 0.000 1.218 1 W CB 1.293 30.761 29.460 0.013 0.000 1.410 1 W HN 0.073 nan 8.180 nan 0.000 0.528 2 M N 2.126 121.895 119.600 0.281 0.000 2.383 2 M HA 0.453 4.935 4.480 0.002 0.000 0.325 2 M C -0.115 176.338 176.300 0.254 0.000 1.092 2 M CA -0.368 55.096 55.300 0.273 0.000 0.961 2 M CB 2.046 34.881 32.600 0.392 0.000 1.672 2 M HN 0.318 nan 8.290 nan 0.000 0.438 3 T N 1.169 115.845 114.554 0.204 0.000 2.912 3 T HA 0.797 5.148 4.350 0.002 0.000 0.280 3 T C 0.369 175.182 174.700 0.189 0.000 0.989 3 T CA 0.441 62.639 62.100 0.164 0.000 0.995 3 T CB 1.583 70.493 68.868 0.071 0.000 1.077 3 T HN 1.001 nan 8.240 nan 0.000 0.531 4 G N 1.313 110.210 108.800 0.162 0.000 2.593 4 G HA2 -0.176 3.785 3.960 0.002 0.000 0.237 4 G HA3 -0.176 3.785 3.960 0.002 0.000 0.237 4 G C -1.080 174.084 174.900 0.440 0.000 1.312 4 G CA -0.574 44.645 45.100 0.199 0.000 0.896 4 G HN 0.695 nan 8.290 nan 0.000 0.574 5 D N 0.818 121.421 120.400 0.339 0.000 2.398 5 D HA 0.418 5.060 4.640 0.002 0.000 0.250 5 D C 0.192 176.614 176.300 0.204 0.000 1.287 5 D CA 0.239 54.398 54.000 0.264 0.000 0.992 5 D CB -0.156 40.737 40.800 0.154 0.000 1.071 5 D HN 0.456 nan 8.370 nan 0.000 0.514 6 F N 2.439 122.434 119.950 0.074 0.000 2.412 6 F HA 0.269 4.798 4.527 0.004 0.000 0.348 6 F C -0.082 175.719 175.800 0.002 0.000 1.102 6 F CA -0.479 57.550 58.000 0.048 0.000 1.196 6 F CB 0.576 39.615 39.000 0.065 0.000 1.144 6 F HN 0.042 nan 8.300 nan 0.000 0.541 7 N N 3.151 121.383 118.700 -0.780 0.000 2.295 7 N HA 0.737 5.479 4.740 0.002 0.000 0.293 7 N C -0.684 174.236 175.510 -0.984 0.000 1.040 7 N CA -0.666 51.998 53.050 -0.642 0.000 0.840 7 N CB 2.126 40.434 38.487 -0.298 0.000 1.468 7 N HN 0.843 nan 8.380 nan 0.000 0.478 8 G N -0.462 107.981 108.800 -0.596 0.000 2.687 8 G HA2 0.688 4.650 3.960 0.002 0.000 0.291 8 G HA3 0.688 4.650 3.960 0.002 0.000 0.291 8 G C -1.573 173.294 174.900 -0.054 0.000 1.420 8 G CA -0.679 44.236 45.100 -0.308 0.000 0.796 8 G HN 0.571 nan 8.290 nan 0.000 0.485 9 S N -1.751 113.953 115.700 0.006 0.000 2.556 9 S HA 0.754 5.225 4.470 0.002 0.000 0.271 9 S C -1.465 173.169 174.600 0.056 0.000 1.135 9 S CA -0.753 57.470 58.200 0.038 0.000 0.858 9 S CB 2.011 65.220 63.200 0.016 0.000 1.114 9 S HN 1.036 nan 8.310 nan 0.000 0.468 10 V N 2.293 122.248 119.914 0.069 0.000 2.443 10 V HA 0.434 4.556 4.120 0.002 0.000 0.293 10 V C -1.105 175.028 176.094 0.065 0.000 1.021 10 V CA -0.666 61.674 62.300 0.067 0.000 0.848 10 V CB 1.563 33.439 31.823 0.089 0.000 0.998 10 V HN 0.943 nan 8.190 nan 0.000 0.424 11 D N 5.041 125.460 120.400 0.032 0.000 2.264 11 D HA 0.505 5.147 4.640 0.002 0.000 0.250 11 D C -0.323 175.984 176.300 0.012 0.000 1.113 11 D CA 0.117 54.125 54.000 0.013 0.000 0.871 11 D CB 2.300 43.079 40.800 -0.034 0.000 1.167 11 D HN 0.345 nan 8.370 nan 0.000 0.447 12 I N 1.619 122.211 120.570 0.036 0.000 2.406 12 I HA 0.599 4.770 4.170 0.002 0.000 0.290 12 I C 0.846 176.863 176.117 -0.167 0.000 0.999 12 I CA -0.250 61.085 61.300 0.060 0.000 1.124 12 I CB 1.851 39.974 38.000 0.204 0.000 1.289 12 I HN 0.430 nan 8.210 nan 0.000 0.441 13 G N 3.313 111.847 108.800 -0.444 0.000 2.323 13 G HA2 0.649 4.611 3.960 0.002 0.000 0.291 13 G HA3 0.649 4.611 3.960 0.002 0.000 0.291 13 G C -0.974 173.269 174.900 -1.095 0.000 1.278 13 G CA 0.065 44.343 45.100 -1.371 0.000 0.860 13 G HN 0.959 nan 8.290 nan 0.000 0.504 14 G N -1.433 106.591 108.800 -1.294 0.000 2.356 14 G HA2 0.748 4.710 3.960 0.002 0.000 0.281 14 G HA3 0.748 4.710 3.960 0.002 0.000 0.281 14 G C -0.679 174.066 174.900 -0.258 0.000 1.246 14 G CA 1.054 45.874 45.100 -0.466 0.000 0.889 14 G HN 2.225 nan 8.290 nan 0.000 0.486 15 S N -1.057 114.711 115.700 0.113 0.000 2.549 15 S HA 0.806 5.278 4.470 0.002 0.000 0.280 15 S C -1.000 173.775 174.600 0.292 0.000 1.109 15 S CA -0.723 57.601 58.200 0.207 0.000 0.905 15 S CB 1.833 65.097 63.200 0.107 0.000 1.081 15 S HN 0.811 nan 8.310 nan 0.000 0.477 16 I N 2.676 123.401 120.570 0.259 0.000 2.433 16 I HA 0.562 4.734 4.170 0.002 0.000 0.292 16 I C 0.113 176.280 176.117 0.083 0.000 1.001 16 I CA -0.414 60.979 61.300 0.155 0.000 1.119 16 I CB 2.326 40.366 38.000 0.067 0.000 1.289 16 I HN 0.952 nan 8.210 nan 0.000 0.438 17 T N 2.044 116.638 114.554 0.066 0.000 2.901 17 T HA 0.809 5.161 4.350 0.002 0.000 0.293 17 T C -0.308 174.408 174.700 0.027 0.000 1.084 17 T CA -0.970 61.157 62.100 0.045 0.000 1.008 17 T CB 1.810 70.712 68.868 0.057 0.000 1.170 17 T HN 0.612 nan 8.240 nan 0.000 0.509 18 A N 0.514 123.345 122.820 0.018 0.000 2.440 18 A HA 0.577 4.898 4.320 0.002 0.000 0.251 18 A C 0.693 178.293 177.584 0.026 0.000 1.089 18 A CA 0.070 52.116 52.037 0.015 0.000 0.779 18 A CB -1.069 17.937 19.000 0.010 0.000 1.022 18 A HN 1.272 nan 8.150 nan 0.000 0.492 19 D N 1.235 121.654 120.400 0.030 0.000 2.458 19 D HA 0.408 5.049 4.640 0.002 0.000 0.243 19 D C -0.350 175.977 176.300 0.046 0.000 1.146 19 D CA 0.642 54.667 54.000 0.042 0.000 0.877 19 D CB 0.445 41.272 40.800 0.046 0.000 1.176 19 D HN 0.620 nan 8.370 nan 0.000 0.461 20 D N 0.206 120.629 120.400 0.039 0.000 2.478 20 D HA 0.102 4.744 4.640 0.002 0.000 0.240 20 D C 0.556 176.837 176.300 -0.031 0.000 1.364 20 D CA -0.682 53.315 54.000 -0.007 0.000 0.987 20 D CB 0.539 41.309 40.800 -0.050 0.000 1.328 20 D HN 0.488 nan 8.370 nan 0.000 0.584 21 Y N 3.127 123.438 120.300 0.018 0.000 2.465 21 Y HA 0.000 4.552 4.550 0.003 0.000 0.289 21 Y C 1.498 177.408 175.900 0.017 0.000 1.150 21 Y CA 0.957 59.064 58.100 0.011 0.000 1.293 21 Y CB -0.228 38.234 38.460 0.005 0.000 0.977 21 Y HN 0.214 nan 8.280 nan 0.000 0.556 22 R N 0.716 120.809 120.500 -0.679 0.000 2.236 22 R HA 0.024 4.366 4.340 0.002 0.000 0.208 22 R C 0.205 176.432 176.300 -0.123 0.000 1.036 22 R CA 0.541 56.371 56.100 -0.451 0.000 1.001 22 R CB -0.119 29.879 30.300 -0.503 0.000 0.896 22 R HN 0.498 nan 8.270 nan 0.000 0.464 23 Q N 1.034 120.794 119.800 -0.067 0.000 2.337 23 Q HA 0.123 4.464 4.340 0.002 0.000 0.255 23 Q C 0.187 176.219 176.000 0.053 0.000 0.997 23 Q CA -0.059 55.772 55.803 0.047 0.000 0.925 23 Q CB 1.143 29.917 28.738 0.059 0.000 1.212 23 Q HN -0.104 nan 8.270 nan 0.000 0.436 24 K N 1.508 121.955 120.400 0.078 0.000 2.358 24 K HA 0.126 4.448 4.320 0.002 0.000 0.200 24 K C -0.681 175.723 176.600 -0.327 0.000 1.030 24 K CA 0.266 56.464 56.287 -0.149 0.000 1.097 24 K CB 0.710 33.045 32.500 -0.276 0.000 0.862 24 K HN 0.478 nan 8.250 nan 0.000 0.534 25 W N 1.934 123.248 121.300 0.025 0.000 2.844 25 W HA 0.294 4.956 4.660 0.003 0.000 0.340 25 W C -0.116 176.361 176.519 -0.071 0.000 1.093 25 W CA -0.758 56.559 57.345 -0.046 0.000 1.212 25 W CB 1.272 30.800 29.460 0.112 0.000 1.422 25 W HN -0.089 nan 8.180 nan 0.000 0.515 26 E N 0.517 120.663 120.200 -0.091 0.000 2.393 26 E HA 0.745 5.096 4.350 0.002 0.000 0.273 26 E C -1.695 174.625 176.600 -0.466 0.000 0.918 26 E CA -1.059 55.286 56.400 -0.091 0.000 0.773 26 E CB 2.265 31.965 29.700 0.001 0.000 1.275 26 E HN 0.424 nan 8.360 nan 0.000 0.451 27 W N 0.686 122.032 121.300 0.076 0.000 3.083 27 W HA 0.484 5.146 4.660 0.004 0.000 0.333 27 W C -0.875 175.650 176.519 0.009 0.000 1.217 27 W CA -0.629 56.742 57.345 0.043 0.000 1.170 27 W CB 1.974 31.448 29.460 0.022 0.000 1.437 27 W HN 0.694 nan 8.180 nan 0.000 0.557 28 K N -0.387 120.156 120.400 0.240 0.000 2.551 28 K HA 0.811 5.132 4.320 0.002 0.000 0.269 28 K C -1.400 175.256 176.600 0.094 0.000 0.949 28 K CA -1.046 55.308 56.287 0.112 0.000 0.849 28 K CB 2.045 34.562 32.500 0.028 0.000 1.411 28 K HN 0.452 nan 8.250 nan 0.000 0.432 29 V N -1.387 118.545 119.914 0.031 0.000 2.715 29 V HA 0.843 4.964 4.120 0.002 0.000 0.310 29 V C 0.695 176.780 176.094 -0.014 0.000 1.054 29 V CA 0.356 62.664 62.300 0.013 0.000 0.928 29 V CB 0.424 32.243 31.823 -0.006 0.000 1.007 29 V HN 1.263 nan 8.190 nan 0.000 0.437 30 G N 3.475 112.271 108.800 -0.007 0.000 2.578 30 G HA2 -0.098 3.863 3.960 0.002 0.000 0.284 30 G HA3 -0.098 3.863 3.960 0.002 0.000 0.284 30 G C 0.305 175.192 174.900 -0.021 0.000 1.283 30 G CA 0.617 45.709 45.100 -0.014 0.000 0.944 30 G HN 2.528 nan 8.290 nan 0.000 0.558 31 T N -2.603 111.935 114.554 -0.026 0.000 3.198 31 T HA 0.737 5.089 4.350 0.002 0.000 0.352 31 T C 0.275 174.955 174.700 -0.034 0.000 1.197 31 T CA 0.694 62.779 62.100 -0.026 0.000 1.427 31 T CB 0.873 69.739 68.868 -0.004 0.000 0.983 31 T HN 2.104 nan 8.240 nan 0.000 0.560 32 G N 0.823 109.578 108.800 -0.075 0.000 3.135 32 G HA2 0.642 4.603 3.960 0.002 0.000 0.278 32 G HA3 0.642 4.603 3.960 0.002 0.000 0.278 32 G C -0.263 174.552 174.900 -0.142 0.000 1.302 32 G CA -1.136 43.918 45.100 -0.078 0.000 0.880 32 G HN 0.523 nan 8.290 nan 0.000 0.574 33 L N 0.826 121.985 121.223 -0.107 0.000 2.910 33 L HA 0.240 4.582 4.340 0.002 0.000 0.252 33 L C 0.900 177.660 176.870 -0.183 0.000 1.195 33 L CA -0.136 54.657 54.840 -0.079 0.000 1.003 33 L CB 0.242 42.402 42.059 0.169 0.000 1.328 33 L HN 0.544 nan 8.230 nan 0.000 0.540 34 N N -0.479 118.053 118.700 -0.279 0.000 2.275 34 N HA 0.097 4.839 4.740 0.002 0.000 0.236 34 N C 0.738 176.054 175.510 -0.323 0.000 1.154 34 N CA 0.085 52.972 53.050 -0.270 0.000 0.866 34 N CB 0.735 39.116 38.487 -0.177 0.000 1.093 34 N HN 0.048 nan 8.380 nan 0.000 0.515 35 G N -0.253 108.262 108.800 -0.475 0.000 4.238 35 G HA2 0.265 4.227 3.960 0.002 0.000 0.292 35 G HA3 0.265 4.227 3.960 0.002 0.000 0.292 35 G C -0.817 173.903 174.900 -0.301 0.000 1.036 35 G CA -0.482 44.419 45.100 -0.331 0.000 0.812 35 G HN 0.136 nan 8.290 nan 0.000 0.489 36 F N 1.358 121.294 119.950 -0.023 0.000 2.495 36 F HA 0.461 4.990 4.527 0.002 0.000 0.365 36 F C 1.172 177.040 175.800 0.113 0.000 1.090 36 F CA -0.103 57.943 58.000 0.077 0.000 1.235 36 F CB 1.544 40.648 39.000 0.174 0.000 1.119 36 F HN 0.079 nan 8.300 nan 0.000 0.562 37 G N 3.029 112.013 108.800 0.306 0.000 2.422 37 G HA2 0.547 4.508 3.960 0.002 0.000 0.317 37 G HA3 0.547 4.508 3.960 0.002 0.000 0.317 37 G C -1.232 173.801 174.900 0.222 0.000 1.210 37 G CA -0.605 44.631 45.100 0.227 0.000 0.930 37 G HN 0.674 nan 8.290 nan 0.000 0.468 38 N N -0.588 118.240 118.700 0.213 0.000 2.509 38 N HA 0.688 5.429 4.740 0.002 0.000 0.280 38 N C -0.384 175.191 175.510 0.109 0.000 1.306 38 N CA -0.758 52.385 53.050 0.155 0.000 0.782 38 N CB 2.772 41.357 38.487 0.163 0.000 1.493 38 N HN 0.521 nan 8.380 nan 0.000 0.498 39 V N -0.991 118.965 119.914 0.069 0.000 2.994 39 V HA 0.446 4.567 4.120 0.002 0.000 0.318 39 V C 1.136 177.237 176.094 0.011 0.000 1.085 39 V CA -0.783 61.542 62.300 0.041 0.000 0.998 39 V CB 1.048 32.893 31.823 0.037 0.000 1.063 39 V HN 0.660 nan 8.190 nan 0.000 0.447 40 L N 0.454 121.673 121.223 -0.007 0.000 2.081 40 L HA -0.132 4.209 4.340 0.002 0.000 0.212 40 L C 2.314 179.164 176.870 -0.032 0.000 1.080 40 L CA 1.764 56.582 54.840 -0.038 0.000 0.754 40 L CB -0.538 41.498 42.059 -0.038 0.000 0.893 40 L HN 0.797 nan 8.230 nan 0.000 0.433 41 N N -0.234 118.458 118.700 -0.013 0.000 2.520 41 N HA -0.140 4.601 4.740 0.002 0.000 0.185 41 N C 1.193 176.696 175.510 -0.011 0.000 1.068 41 N CA 0.823 53.867 53.050 -0.011 0.000 0.911 41 N CB -0.227 38.259 38.487 -0.001 0.000 0.961 41 N HN 0.337 nan 8.380 nan 0.000 0.446 42 D N 0.231 120.626 120.400 -0.008 0.000 2.312 42 D HA 0.002 4.644 4.640 0.002 0.000 0.211 42 D C 0.526 176.814 176.300 -0.021 0.000 0.964 42 D CA 0.272 54.268 54.000 -0.007 0.000 0.877 42 D CB 0.240 41.045 40.800 0.009 0.000 0.924 42 D HN 0.244 nan 8.370 nan 0.000 0.515 43 L N 0.852 122.054 121.223 -0.034 0.000 2.397 43 L HA 0.185 4.526 4.340 0.002 0.000 0.271 43 L C 1.197 178.046 176.870 -0.034 0.000 1.148 43 L CA -0.094 54.719 54.840 -0.044 0.000 0.825 43 L CB 1.082 43.096 42.059 -0.074 0.000 1.117 43 L HN -0.048 nan 8.230 nan 0.000 0.456 44 T N -1.650 112.885 114.554 -0.031 0.000 2.841 44 T HA 0.410 4.761 4.350 0.002 0.000 0.276 44 T C 0.094 174.780 174.700 -0.024 0.000 1.003 44 T CA -0.873 61.210 62.100 -0.028 0.000 0.995 44 T CB 1.164 70.014 68.868 -0.030 0.000 1.260 44 T HN 0.524 nan 8.240 nan 0.000 0.581 45 N N 0.379 119.065 118.700 -0.022 0.000 2.708 45 N HA -0.114 4.627 4.740 0.002 0.000 0.255 45 N C 0.822 176.323 175.510 -0.015 0.000 1.046 45 N CA 1.453 54.492 53.050 -0.019 0.000 0.715 45 N CB -1.670 36.805 38.487 -0.021 0.000 0.895 45 N HN 1.739 nan 8.380 nan 0.000 0.545 46 G N -1.074 107.716 108.800 -0.017 0.000 2.273 46 G HA2 0.082 4.043 3.960 0.002 0.000 0.280 46 G HA3 0.082 4.043 3.960 0.002 0.000 0.280 46 G C 1.098 175.985 174.900 -0.021 0.000 1.047 46 G CA 1.101 46.191 45.100 -0.016 0.000 0.869 46 G HN 1.797 nan 8.290 nan 0.000 0.502 47 G N -1.804 106.978 108.800 -0.030 0.000 2.160 47 G HA2 -0.017 3.944 3.960 0.002 0.000 0.251 47 G HA3 -0.017 3.944 3.960 0.002 0.000 0.251 47 G C 1.152 176.020 174.900 -0.052 0.000 1.008 47 G CA 1.759 46.827 45.100 -0.053 0.000 0.724 47 G HN 2.277 nan 8.290 nan 0.000 0.514 48 T N -3.656 110.896 114.554 -0.003 0.000 2.969 48 T HA 0.415 4.767 4.350 0.002 0.000 0.250 48 T C 0.754 175.532 174.700 0.129 0.000 1.021 48 T CA 0.903 63.047 62.100 0.073 0.000 1.003 48 T CB 0.709 69.612 68.868 0.059 0.000 1.040 48 T HN 0.451 nan 8.240 nan 0.000 0.492 49 K N 1.004 121.428 120.400 0.041 0.000 2.358 49 K HA 0.589 4.910 4.320 0.002 0.000 0.260 49 K C -1.843 174.745 176.600 -0.020 0.000 0.956 49 K CA -1.059 55.230 56.287 0.003 0.000 0.834 49 K CB 1.380 33.858 32.500 -0.036 0.000 1.102 49 K HN 0.140 nan 8.250 nan 0.000 0.431 50 L N 3.631 124.826 121.223 -0.047 0.000 2.313 50 L HA 0.449 4.790 4.340 0.002 0.000 0.283 50 L C -1.103 175.690 176.870 -0.129 0.000 1.013 50 L CA 0.166 54.957 54.840 -0.081 0.000 0.816 50 L CB 1.907 43.910 42.059 -0.094 0.000 1.236 50 L HN 0.572 nan 8.230 nan 0.000 0.419 51 T N 6.570 121.065 114.554 -0.099 0.000 2.770 51 T HA 0.601 4.953 4.350 0.002 0.000 0.283 51 T C -0.139 174.494 174.700 -0.111 0.000 0.988 51 T CA -0.067 61.967 62.100 -0.111 0.000 0.957 51 T CB 0.545 69.361 68.868 -0.088 0.000 0.930 51 T HN 0.400 nan 8.240 nan 0.000 0.443 52 I N 2.684 123.159 120.570 -0.159 0.000 2.404 52 I HA 0.348 4.520 4.170 0.002 0.000 0.293 52 I C 0.237 176.238 176.117 -0.193 0.000 0.992 52 I CA -0.614 60.554 61.300 -0.221 0.000 1.149 52 I CB 1.956 39.687 38.000 -0.448 0.000 1.315 52 I HN 0.481 nan 8.210 nan 0.000 0.446 53 T N 5.718 120.195 114.554 -0.129 0.000 2.771 53 T HA 0.366 4.718 4.350 0.002 0.000 0.281 53 T C -0.142 174.544 174.700 -0.024 0.000 0.982 53 T CA -0.538 61.524 62.100 -0.064 0.000 0.978 53 T CB 1.359 70.212 68.868 -0.026 0.000 0.930 53 T HN 0.407 nan 8.240 nan 0.000 0.447 54 V N 2.149 122.073 119.914 0.015 0.000 2.732 54 V HA 0.630 4.752 4.120 0.002 0.000 0.297 54 V C 0.085 176.246 176.094 0.113 0.000 1.060 54 V CA -0.360 62.011 62.300 0.119 0.000 1.038 54 V CB 1.016 32.941 31.823 0.170 0.000 1.003 54 V HN 0.805 nan 8.190 nan 0.000 0.481 55 T N 4.361 119.001 114.554 0.144 0.000 2.756 55 T HA 0.725 5.076 4.350 0.002 0.000 0.290 55 T C 0.290 175.048 174.700 0.095 0.000 0.985 55 T CA 0.699 62.859 62.100 0.101 0.000 0.955 55 T CB 0.255 69.180 68.868 0.096 0.000 0.930 55 T HN 1.994 nan 8.240 nan 0.000 0.451 56 G N 3.985 112.828 108.800 0.071 0.000 2.730 56 G HA2 -0.175 3.786 3.960 0.002 0.000 0.686 56 G HA3 -0.175 3.786 3.960 0.002 0.000 0.686 56 G C -0.787 174.165 174.900 0.086 0.000 1.343 56 G CA -1.209 43.927 45.100 0.061 0.000 0.826 56 G HN 0.784 nan 8.290 nan 0.000 0.582 57 N N 1.032 119.769 118.700 0.061 0.000 2.488 57 N HA 0.472 5.214 4.740 0.002 0.000 0.274 57 N C -0.266 175.393 175.510 0.249 0.000 1.111 57 N CA -0.309 52.812 53.050 0.118 0.000 0.974 57 N CB 0.823 39.222 38.487 -0.147 0.000 1.089 57 N HN 0.362 nan 8.380 nan 0.000 0.465 58 K N 3.041 123.669 120.400 0.381 0.000 2.473 58 K HA 0.348 4.670 4.320 0.002 0.000 0.246 58 K C -2.678 174.059 176.600 0.228 0.000 1.011 58 K CA -1.964 54.481 56.287 0.263 0.000 0.984 58 K CB 1.319 33.941 32.500 0.202 0.000 1.250 58 K HN 0.348 nan 8.250 nan 0.000 0.454 59 P HA 0.210 nan 4.420 nan 0.000 0.268 59 P C 0.490 177.776 177.300 -0.023 0.000 1.204 59 P CA -0.083 63.035 63.100 0.031 0.000 0.768 59 P CB 0.837 32.593 31.700 0.094 0.000 0.842 60 I N 1.635 122.147 120.570 -0.097 0.000 2.900 60 I HA 0.131 4.302 4.170 0.002 0.000 0.251 60 I C 0.521 176.657 176.117 0.032 0.000 1.102 60 I CA 0.589 61.887 61.300 -0.004 0.000 1.457 60 I CB 0.142 38.147 38.000 0.008 0.000 1.285 60 I HN 0.186 nan 8.210 nan 0.000 0.459 61 L N 1.318 122.565 121.223 0.039 0.000 2.436 61 L HA 0.593 4.935 4.340 0.002 0.000 0.268 61 L C -1.486 175.451 176.870 0.111 0.000 0.974 61 L CA -0.306 54.599 54.840 0.110 0.000 0.826 61 L CB 1.768 43.985 42.059 0.263 0.000 1.291 61 L HN -0.064 nan 8.230 nan 0.000 0.406 62 L N 4.362 125.616 121.223 0.052 0.000 2.381 62 L HA 0.957 5.298 4.340 0.002 0.000 0.268 62 L C 0.094 177.122 176.870 0.263 0.000 0.997 62 L CA -0.640 54.291 54.840 0.152 0.000 0.818 62 L CB 2.098 44.203 42.059 0.076 0.000 1.310 62 L HN 0.770 nan 8.230 nan 0.000 0.416 63 G N 1.736 110.755 108.800 0.365 0.000 2.612 63 G HA2 0.833 4.795 3.960 0.002 0.000 0.298 63 G HA3 0.833 4.795 3.960 0.002 0.000 0.298 63 G C -1.609 173.479 174.900 0.314 0.000 1.336 63 G CA -0.633 44.683 45.100 0.361 0.000 0.953 63 G HN 0.697 nan 8.290 nan 0.000 0.482 64 R N -0.758 119.869 120.500 0.212 0.000 2.680 64 R HA 0.647 4.989 4.340 0.002 0.000 0.269 64 R C -0.466 175.894 176.300 0.101 0.000 1.026 64 R CA -0.837 55.313 56.100 0.083 0.000 0.889 64 R CB 0.856 31.030 30.300 -0.210 0.000 1.241 64 R HN 0.639 nan 8.270 nan 0.000 0.463 65 T N -0.198 114.439 114.554 0.139 0.000 2.930 65 T HA 0.157 4.508 4.350 0.002 0.000 0.306 65 T C 0.721 175.428 174.700 0.012 0.000 1.045 65 T CA -0.611 61.571 62.100 0.137 0.000 1.134 65 T CB 1.195 70.192 68.868 0.214 0.000 0.961 65 T HN 0.675 nan 8.240 nan 0.000 0.545 66 K N 1.137 121.530 120.400 -0.012 0.000 2.305 66 K HA 0.060 4.381 4.320 0.002 0.000 0.199 66 K C 0.816 177.394 176.600 -0.037 0.000 1.047 66 K CA 0.758 57.007 56.287 -0.065 0.000 0.976 66 K CB 0.114 32.566 32.500 -0.080 0.000 0.765 66 K HN 0.916 nan 8.250 nan 0.000 0.474 67 E N -0.815 119.395 120.200 0.017 0.000 2.407 67 E HA 0.504 4.855 4.350 0.002 0.000 0.279 67 E C -1.668 175.023 176.600 0.152 0.000 1.012 67 E CA -1.103 55.324 56.400 0.045 0.000 0.800 67 E CB 1.144 30.852 29.700 0.013 0.000 1.276 67 E HN -0.053 nan 8.360 nan 0.000 0.452 68 A N 1.588 124.480 122.820 0.119 0.000 2.401 68 A HA 0.615 4.936 4.320 0.002 0.000 0.259 68 A C -0.629 177.092 177.584 0.228 0.000 1.103 68 A CA -0.075 52.042 52.037 0.132 0.000 0.789 68 A CB -0.465 18.556 19.000 0.034 0.000 1.035 68 A HN 0.660 nan 8.150 nan 0.000 0.491 69 F N -0.320 119.621 119.950 -0.015 0.000 2.779 69 F HA 0.840 5.368 4.527 0.002 0.000 0.316 69 F C -0.489 175.323 175.800 0.020 0.000 1.164 69 F CA -0.733 57.263 58.000 -0.007 0.000 0.924 69 F CB 0.967 39.960 39.000 -0.011 0.000 1.348 69 F HN 0.940 nan 8.300 nan 0.000 0.467 70 A N 0.634 123.434 122.820 -0.033 0.000 2.539 70 A HA 0.844 5.166 4.320 0.002 0.000 0.296 70 A C -1.169 176.490 177.584 0.124 0.000 1.073 70 A CA -0.483 51.492 52.037 -0.103 0.000 0.700 70 A CB 1.698 20.744 19.000 0.076 0.000 1.296 70 A HN 1.251 nan 8.150 nan 0.000 0.405 71 T N 1.804 116.401 114.554 0.071 0.000 3.047 71 T HA 0.644 4.995 4.350 0.002 0.000 0.340 71 T C -3.175 171.546 174.700 0.034 0.000 1.421 71 T CA -0.923 61.248 62.100 0.118 0.000 1.090 71 T CB 1.822 70.833 68.868 0.239 0.000 1.292 71 T HN 0.485 nan 8.240 nan 0.000 0.480 72 P HA 0.158 nan 4.420 nan 0.000 0.269 72 P C 1.055 178.339 177.300 -0.026 0.000 1.215 72 P CA -0.189 62.898 63.100 -0.022 0.000 0.780 72 P CB 0.693 32.380 31.700 -0.021 0.000 0.898 73 V N 1.766 121.655 119.914 -0.042 0.000 2.261 73 V HA -0.139 3.982 4.120 0.002 0.000 0.246 73 V C 1.199 177.249 176.094 -0.073 0.000 1.047 73 V CA 2.075 64.351 62.300 -0.040 0.000 1.015 73 V CB -1.142 30.667 31.823 -0.023 0.000 0.642 73 V HN 0.609 nan 8.190 nan 0.000 0.446 74 T N 0.691 115.207 114.554 -0.063 0.000 2.738 74 T HA 0.568 4.919 4.350 0.002 0.000 0.298 74 T C 0.377 175.042 174.700 -0.059 0.000 0.962 74 T CA 0.573 62.629 62.100 -0.073 0.000 0.972 74 T CB 0.611 69.446 68.868 -0.054 0.000 0.928 74 T HN 0.889 nan 8.240 nan 0.000 0.474 75 G N 2.824 111.582 108.800 -0.070 0.000 2.527 75 G HA2 0.287 4.248 3.960 0.002 0.000 0.227 75 G HA3 0.287 4.248 3.960 0.002 0.000 0.227 75 G C 0.462 175.337 174.900 -0.040 0.000 1.291 75 G CA -0.257 44.812 45.100 -0.051 0.000 0.904 75 G HN 1.671 nan 8.290 nan 0.000 0.577 76 G N -1.735 107.050 108.800 -0.024 0.000 2.596 76 G HA2 0.236 4.198 3.960 0.002 0.000 0.295 76 G HA3 0.236 4.198 3.960 0.002 0.000 0.295 76 G C 1.188 176.076 174.900 -0.020 0.000 1.240 76 G CA 2.527 47.623 45.100 -0.008 0.000 0.985 76 G HN 2.553 nan 8.290 nan 0.000 0.555 77 V N -2.186 117.725 119.914 -0.006 0.000 3.096 77 V HA 0.722 4.844 4.120 0.002 0.000 0.319 77 V C -0.144 175.937 176.094 -0.023 0.000 1.082 77 V CA -0.375 61.902 62.300 -0.038 0.000 1.022 77 V CB 1.814 33.586 31.823 -0.085 0.000 1.103 77 V HN 0.588 nan 8.190 nan 0.000 0.455 78 D N 2.611 122.982 120.400 -0.049 0.000 2.416 78 D HA 0.326 4.967 4.640 0.002 0.000 0.240 78 D C 1.003 177.332 176.300 0.049 0.000 1.250 78 D CA 0.689 54.684 54.000 -0.009 0.000 0.967 78 D CB 0.944 41.750 40.800 0.011 0.000 1.059 78 D HN 0.918 nan 8.370 nan 0.000 0.512 79 G N 1.472 110.349 108.800 0.130 0.000 2.939 79 G HA2 0.077 4.039 3.960 0.002 0.000 0.210 79 G HA3 0.077 4.039 3.960 0.002 0.000 0.210 79 G C 0.668 175.739 174.900 0.286 0.000 1.160 79 G CA -0.167 45.106 45.100 0.289 0.000 0.770 79 G HN 0.396 nan 8.290 nan 0.000 0.543 80 I N 2.106 122.804 120.570 0.213 0.000 2.330 80 I HA 0.274 4.445 4.170 0.002 0.000 0.286 80 I C -2.459 173.738 176.117 0.133 0.000 1.025 80 I CA -2.314 59.071 61.300 0.142 0.000 1.197 80 I CB 2.293 40.380 38.000 0.146 0.000 1.358 80 I HN -0.159 nan 8.210 nan 0.000 0.467 81 P HA 0.180 nan 4.420 nan 0.000 0.275 81 P C -1.004 176.355 177.300 0.099 0.000 1.227 81 P CA 0.020 63.111 63.100 -0.015 0.000 0.781 81 P CB 0.400 32.146 31.700 0.077 0.000 0.906 82 H N 1.475 120.447 119.070 -0.163 0.000 2.524 82 H HA 0.509 5.066 4.556 0.002 0.000 0.353 82 H C -0.293 174.889 175.328 -0.243 0.000 1.136 82 H CA -0.918 55.053 56.048 -0.128 0.000 1.193 82 H CB 1.444 31.161 29.762 -0.075 0.000 1.558 82 H HN 0.249 nan 8.280 nan 0.000 0.515 83 I N 2.371 122.811 120.570 -0.217 0.000 2.389 83 I HA 0.401 4.572 4.170 0.002 0.000 0.288 83 I C -0.407 175.370 176.117 -0.567 0.000 0.999 83 I CA -0.512 60.514 61.300 -0.457 0.000 1.129 83 I CB 1.557 39.177 38.000 -0.633 0.000 1.288 83 I HN 0.538 nan 8.210 nan 0.000 0.444 84 A N 6.923 129.425 122.820 -0.529 0.000 2.319 84 A HA 0.783 5.104 4.320 0.002 0.000 0.310 84 A C -1.069 176.226 177.584 -0.481 0.000 1.152 84 A CA -0.323 51.455 52.037 -0.433 0.000 0.783 84 A CB 0.382 19.252 19.000 -0.218 0.000 1.184 84 A HN 0.491 nan 8.150 nan 0.000 0.474 85 F N 1.695 121.551 119.950 -0.157 0.000 2.404 85 F HA 0.651 5.179 4.527 0.002 0.000 0.339 85 F C 1.089 176.814 175.800 -0.126 0.000 1.105 85 F CA 0.042 57.944 58.000 -0.163 0.000 1.087 85 F CB 2.272 41.123 39.000 -0.249 0.000 1.143 85 F HN 0.618 nan 8.300 nan 0.000 0.491 86 T N -1.294 113.316 114.554 0.093 0.000 2.883 86 T HA 0.601 4.952 4.350 0.002 0.000 0.296 86 T C -0.900 173.825 174.700 0.042 0.000 1.117 86 T CA -1.049 61.073 62.100 0.037 0.000 1.006 86 T CB 2.102 70.972 68.868 0.003 0.000 1.191 86 T HN 0.445 nan 8.240 nan 0.000 0.508 87 D N -0.188 120.221 120.400 0.016 0.000 2.511 87 D HA 0.179 4.820 4.640 0.002 0.000 0.276 87 D C 1.257 177.579 176.300 0.036 0.000 1.220 87 D CA -0.927 53.091 54.000 0.030 0.000 1.077 87 D CB -0.063 40.723 40.800 -0.023 0.000 1.126 87 D HN 0.704 nan 8.370 nan 0.000 0.583 88 Y N -1.912 118.411 120.300 0.038 0.000 2.497 88 Y HA 0.176 4.726 4.550 0.000 0.000 0.292 88 Y C 1.248 177.161 175.900 0.021 0.000 1.137 88 Y CA 0.795 58.912 58.100 0.029 0.000 1.285 88 Y CB -0.450 38.030 38.460 0.034 0.000 0.991 88 Y HN 0.337 nan 8.280 nan 0.000 0.556 89 E N 0.259 120.244 120.200 -0.357 0.000 2.479 89 E HA 0.201 4.553 4.350 0.002 0.000 0.193 89 E C 1.470 178.004 176.600 -0.109 0.000 1.049 89 E CA 0.351 56.599 56.400 -0.252 0.000 0.870 89 E CB 0.129 29.596 29.700 -0.388 0.000 0.944 89 E HN 0.706 nan 8.360 nan 0.000 0.492 90 G N 1.401 110.158 108.800 -0.072 0.000 2.159 90 G HA2 -0.319 3.642 3.960 0.002 0.000 0.256 90 G HA3 -0.319 3.642 3.960 0.002 0.000 0.256 90 G C 0.352 175.226 174.900 -0.044 0.000 0.977 90 G CA 0.106 45.183 45.100 -0.038 0.000 0.652 90 G HN 0.447 nan 8.290 nan 0.000 0.531 91 A N 0.099 122.880 122.820 -0.065 0.000 2.340 91 A HA 0.762 5.083 4.320 0.002 0.000 0.268 91 A C 0.957 178.522 177.584 -0.032 0.000 1.100 91 A CA 0.973 52.979 52.037 -0.052 0.000 0.803 91 A CB 0.756 19.715 19.000 -0.068 0.000 1.043 91 A HN 1.667 nan 8.150 nan 0.000 0.488 92 S N 0.726 116.411 115.700 -0.025 0.000 2.549 92 S HA 0.328 4.799 4.470 0.002 0.000 0.286 92 S C -0.161 174.438 174.600 -0.002 0.000 1.314 92 S CA -0.230 57.961 58.200 -0.015 0.000 1.062 92 S CB -0.187 62.998 63.200 -0.025 0.000 0.865 92 S HN 0.723 nan 8.310 nan 0.000 0.498 93 V N 6.072 125.999 119.914 0.021 0.000 2.495 93 V HA 0.498 4.620 4.120 0.002 0.000 0.298 93 V C -0.382 175.716 176.094 0.006 0.000 1.031 93 V CA -0.706 61.601 62.300 0.012 0.000 0.871 93 V CB 1.814 33.627 31.823 -0.017 0.000 0.988 93 V HN 0.752 nan 8.190 nan 0.000 0.432 94 V N 5.647 125.544 119.914 -0.028 0.000 2.459 94 V HA 0.436 4.557 4.120 0.002 0.000 0.295 94 V C -0.000 176.025 176.094 -0.115 0.000 1.029 94 V CA -0.729 61.535 62.300 -0.059 0.000 0.874 94 V CB 1.815 33.597 31.823 -0.067 0.000 0.985 94 V HN 0.650 nan 8.190 nan 0.000 0.438 95 L N 6.135 127.270 121.223 -0.147 0.000 2.477 95 L HA 0.334 4.675 4.340 0.002 0.000 0.272 95 L C 0.538 177.258 176.870 -0.249 0.000 1.157 95 L CA 0.183 54.907 54.840 -0.194 0.000 0.889 95 L CB 0.079 42.001 42.059 -0.228 0.000 1.158 95 L HN 0.603 nan 8.230 nan 0.000 0.473 96 R N 2.543 122.788 120.500 -0.426 0.000 2.856 96 R HA 0.645 4.986 4.340 0.002 0.000 0.258 96 R C -0.230 175.840 176.300 -0.383 0.000 1.066 96 R CA -0.875 54.903 56.100 -0.537 0.000 1.045 96 R CB 1.117 30.777 30.300 -1.066 0.000 1.178 96 R HN 0.434 nan 8.270 nan 0.000 0.499 97 K N 1.759 122.068 120.400 -0.151 0.000 2.156 97 K HA 0.460 4.781 4.320 0.002 0.000 0.271 97 K C -2.228 174.514 176.600 0.236 0.000 0.995 97 K CA -1.646 54.671 56.287 0.051 0.000 0.890 97 K CB -0.217 nan 32.500 nan 0.000 1.073 97 K HN 0.341 nan 8.250 nan 0.000 0.454 103 N N 2.068 120.780 118.700 0.021 0.000 2.430 103 N HA 0.346 5.088 4.740 0.002 0.000 0.290 103 N C -0.601 174.916 175.510 0.012 0.000 1.063 103 N CA -0.560 52.499 53.050 0.015 0.000 0.883 103 N CB 1.720 40.219 38.487 0.019 0.000 1.465 103 N HN 0.557 nan 8.380 nan 0.000 0.493 104 K N 2.169 122.571 120.400 0.003 0.000 3.006 104 K HA 0.121 4.442 4.320 0.002 0.000 0.262 104 K C 0.331 176.917 176.600 -0.023 0.000 1.289 104 K CA -0.151 56.133 56.287 -0.005 0.000 1.245 104 K CB -0.270 32.228 32.500 -0.003 0.000 1.614 104 K HN 0.459 nan 8.250 nan 0.000 0.322 105 N N -0.385 118.296 118.700 -0.032 0.000 2.184 105 N HA 0.034 4.775 4.740 0.002 0.000 0.206 105 N C 0.853 176.290 175.510 -0.121 0.000 1.151 105 N CA 0.110 53.129 53.050 -0.051 0.000 0.878 105 N CB 0.584 39.060 38.487 -0.019 0.000 1.014 105 N HN 0.261 nan 8.380 nan 0.000 0.512 106 G N 0.632 109.306 108.800 -0.210 0.000 2.249 106 G HA2 -0.265 3.697 3.960 0.002 0.000 0.273 106 G HA3 -0.265 3.697 3.960 0.002 0.000 0.273 106 G C -0.516 174.173 174.900 -0.351 0.000 1.036 106 G CA 0.388 45.130 45.100 -0.597 0.000 0.824 106 G HN 0.362 nan 8.290 nan 0.000 0.504 107 L N -0.431 120.778 121.223 -0.023 0.000 2.325 107 L HA 0.803 5.145 4.340 0.002 0.000 0.279 107 L C 0.597 177.621 176.870 0.257 0.000 1.054 107 L CA -0.152 54.761 54.840 0.122 0.000 0.804 107 L CB 1.672 43.782 42.059 0.085 0.000 1.200 107 L HN 0.418 nan 8.230 nan 0.000 0.436 108 A N 2.301 125.287 122.820 0.276 0.000 2.567 108 A HA 0.846 5.168 4.320 0.002 0.000 0.289 108 A C -1.820 175.886 177.584 0.203 0.000 1.177 108 A CA -0.452 51.716 52.037 0.219 0.000 0.694 108 A CB 1.880 20.982 19.000 0.169 0.000 1.292 108 A HN 0.676 nan 8.150 nan 0.000 0.425 109 Y N -1.811 118.516 120.300 0.045 0.000 2.615 109 Y HA 0.852 5.403 4.550 0.002 0.000 0.341 109 Y C -1.046 174.873 175.900 0.031 0.000 1.089 109 Y CA -1.913 56.159 58.100 -0.046 0.000 1.049 109 Y CB 1.079 39.484 38.460 -0.092 0.000 1.296 109 Y HN 1.102 nan 8.280 nan 0.000 0.470 110 F N -0.525 119.457 119.950 0.054 0.000 2.613 110 F HA 0.881 5.410 4.527 0.002 0.000 0.314 110 F C -1.989 173.874 175.800 0.105 0.000 1.075 110 F CA -1.685 56.288 58.000 -0.046 0.000 0.945 110 F CB 1.536 40.422 39.000 -0.189 0.000 1.310 110 F HN 0.401 nan 8.300 nan 0.000 0.467 111 V N 3.213 123.285 119.914 0.264 0.000 2.495 111 V HA 0.592 4.713 4.120 0.002 0.000 0.298 111 V C -0.475 175.730 176.094 0.185 0.000 1.031 111 V CA -0.702 61.697 62.300 0.166 0.000 0.871 111 V CB 1.621 33.531 31.823 0.146 0.000 0.988 111 V HN 0.743 nan 8.190 nan 0.000 0.432 112 L N 6.462 127.779 121.223 0.157 0.000 2.381 112 L HA 0.595 4.936 4.340 0.002 0.000 0.268 112 L C -2.488 174.457 176.870 0.124 0.000 0.997 112 L CA -1.911 53.029 54.840 0.167 0.000 0.818 112 L CB 3.041 45.244 42.059 0.241 0.000 1.310 112 L HN 0.403 nan 8.230 nan 0.000 0.416 113 P HA 0.171 nan 4.420 nan 0.000 0.272 113 P C -1.289 176.195 177.300 0.306 0.000 1.223 113 P CA -0.331 62.861 63.100 0.154 0.000 0.784 113 P CB 0.995 32.738 31.700 0.072 0.000 0.923 114 M N 0.948 120.692 119.600 0.239 0.000 2.602 114 M HA 0.691 5.173 4.480 0.002 0.000 0.312 114 M C -0.492 175.903 176.300 0.159 0.000 1.181 114 M CA -0.768 54.660 55.300 0.213 0.000 0.910 114 M CB 3.033 35.731 32.600 0.164 0.000 1.723 114 M HN 0.173 nan 8.290 nan 0.000 0.459 115 K N 0.376 120.786 120.400 0.017 0.000 2.395 115 K HA 0.649 4.970 4.320 0.002 0.000 0.247 115 K C -1.238 175.388 176.600 0.043 0.000 0.973 115 K CA -0.999 55.262 56.287 -0.044 0.000 0.828 115 K CB 1.325 33.604 32.500 -0.369 0.000 1.272 115 K HN 0.824 nan 8.250 nan 0.000 0.439 116 N N 0.242 118.986 118.700 0.073 0.000 2.476 116 N HA 0.186 4.927 4.740 0.002 0.000 0.287 116 N C 0.820 176.347 175.510 0.028 0.000 1.262 116 N CA -0.183 52.929 53.050 0.102 0.000 0.980 116 N CB 0.162 38.727 38.487 0.130 0.000 1.163 116 N HN 0.681 nan 8.380 nan 0.000 0.592 117 A N -1.078 121.762 122.820 0.033 0.000 2.024 117 A HA 0.028 4.350 4.320 0.002 0.000 0.220 117 A C 1.790 179.369 177.584 -0.007 0.000 1.164 117 A CA 1.673 53.710 52.037 0.001 0.000 0.643 117 A CB -1.493 17.511 19.000 0.006 0.000 0.806 117 A HN 0.817 nan 8.150 nan 0.000 0.451 118 G N -2.346 106.458 108.800 0.008 0.000 2.985 118 G HA2 0.370 4.331 3.960 0.002 0.000 0.209 118 G HA3 0.370 4.331 3.960 0.002 0.000 0.209 118 G C 1.129 176.031 174.900 0.004 0.000 1.165 118 G CA 0.507 45.611 45.100 0.007 0.000 0.776 118 G HN 1.605 nan 8.290 nan 0.000 0.541 119 G N -0.651 108.140 108.800 -0.014 0.000 2.176 119 G HA2 -0.271 3.691 3.960 0.002 0.000 0.253 119 G HA3 -0.271 3.691 3.960 0.002 0.000 0.253 119 G C 0.410 175.323 174.900 0.021 0.000 0.979 119 G CA 0.333 45.416 45.100 -0.028 0.000 0.641 119 G HN 0.589 nan 8.290 nan 0.000 0.530 120 T N 1.199 115.778 114.554 0.042 0.000 2.870 120 T HA 0.374 4.726 4.350 0.002 0.000 0.300 120 T C 0.570 175.331 174.700 0.102 0.000 0.989 120 T CA 0.267 62.413 62.100 0.075 0.000 1.139 120 T CB 1.462 70.372 68.868 0.071 0.000 0.920 120 T HN 0.449 nan 8.240 nan 0.000 0.537 121 K N 2.882 123.370 120.400 0.146 0.000 2.412 121 K HA 0.180 4.501 4.320 0.002 0.000 0.284 121 K C 0.909 177.586 176.600 0.129 0.000 1.046 121 K CA -0.284 56.112 56.287 0.181 0.000 0.999 121 K CB 0.238 32.858 32.500 0.200 0.000 0.941 121 K HN 0.518 nan 8.250 nan 0.000 0.474 122 V N 0.768 120.756 119.914 0.123 0.000 3.528 122 V HA 0.474 4.596 4.120 0.002 0.000 0.294 122 V C 0.562 176.686 176.094 0.049 0.000 1.404 122 V CA 0.526 62.907 62.300 0.135 0.000 1.065 122 V CB -0.054 31.921 31.823 0.253 0.000 0.904 122 V HN 0.920 nan 8.190 nan 0.000 0.435 123 G N 0.541 109.325 108.800 -0.026 0.000 2.404 123 G HA2 0.466 4.427 3.960 0.002 0.000 0.253 123 G HA3 0.466 4.427 3.960 0.002 0.000 0.253 123 G C -0.868 173.970 174.900 -0.102 0.000 1.253 123 G CA 0.134 45.164 45.100 -0.116 0.000 0.917 123 G HN 1.224 nan 8.290 nan 0.000 0.480 124 S N -1.781 113.822 115.700 -0.161 0.000 2.627 124 S HA 0.838 5.310 4.470 0.002 0.000 0.283 124 S C -1.280 173.227 174.600 -0.156 0.000 1.127 124 S CA -0.678 57.466 58.200 -0.093 0.000 0.863 124 S CB 2.032 65.205 63.200 -0.045 0.000 1.121 124 S HN 1.448 nan 8.310 nan 0.000 0.479 125 V N 1.398 121.267 119.914 -0.075 0.000 2.588 125 V HA 0.573 4.695 4.120 0.002 0.000 0.304 125 V C -0.414 175.630 176.094 -0.084 0.000 1.042 125 V CA -0.720 61.521 62.300 -0.099 0.000 0.877 125 V CB 1.832 33.665 31.823 0.017 0.000 0.996 125 V HN 0.990 nan 8.190 nan 0.000 0.425 126 K N 3.717 124.032 120.400 -0.141 0.000 2.240 126 K HA 0.685 5.007 4.320 0.002 0.000 0.271 126 K C -1.470 174.987 176.600 -0.240 0.000 1.018 126 K CA -0.392 55.797 56.287 -0.164 0.000 0.874 126 K CB 1.673 34.056 32.500 -0.196 0.000 1.098 126 K HN 0.496 nan 8.250 nan 0.000 0.458 127 V N 4.989 124.650 119.914 -0.421 0.000 2.357 127 V HA 0.207 4.329 4.120 0.002 0.000 0.284 127 V C -0.245 175.601 176.094 -0.413 0.000 1.018 127 V CA -1.086 60.892 62.300 -0.537 0.000 0.841 127 V CB 1.290 32.469 31.823 -1.073 0.000 0.991 127 V HN 0.795 nan 8.190 nan 0.000 0.437 128 N N 3.511 122.097 118.700 -0.190 0.000 2.514 128 N HA 0.694 5.435 4.740 0.002 0.000 0.277 128 N C -0.146 175.354 175.510 -0.017 0.000 1.126 128 N CA 0.077 53.093 53.050 -0.057 0.000 0.978 128 N CB 2.199 40.668 38.487 -0.030 0.000 1.106 128 N HN 0.857 nan 8.380 nan 0.000 0.461 129 A N 1.066 123.924 122.820 0.063 0.000 2.569 129 A HA 0.760 5.081 4.320 0.002 0.000 0.290 129 A C -0.898 176.782 177.584 0.160 0.000 1.136 129 A CA -0.594 51.510 52.037 0.110 0.000 0.710 129 A CB 1.296 20.392 19.000 0.161 0.000 1.303 129 A HN 0.465 nan 8.150 nan 0.000 0.413 130 S N -0.227 115.567 115.700 0.156 0.000 2.521 130 S HA 0.773 5.244 4.470 0.002 0.000 0.295 130 S C -1.307 173.375 174.600 0.137 0.000 1.098 130 S CA -0.354 57.946 58.200 0.168 0.000 0.999 130 S CB 1.188 64.536 63.200 0.247 0.000 1.034 130 S HN 1.073 nan 8.310 nan 0.000 0.483 131 Y N -0.557 119.738 120.300 -0.007 0.000 2.615 131 Y HA 0.930 5.482 4.550 0.003 0.000 0.341 131 Y C -0.918 174.930 175.900 -0.086 0.000 1.089 131 Y CA -1.488 56.536 58.100 -0.126 0.000 1.049 131 Y CB 0.938 39.326 38.460 -0.120 0.000 1.296 131 Y HN 0.826 nan 8.280 nan 0.000 0.470 132 A N 0.756 123.506 122.820 -0.116 0.000 2.566 132 A HA 0.767 5.089 4.320 0.002 0.000 0.297 132 A C -0.977 176.552 177.584 -0.091 0.000 1.059 132 A CA -0.310 51.677 52.037 -0.084 0.000 0.691 132 A CB 1.128 20.090 19.000 -0.064 0.000 1.282 132 A HN 1.672 nan 8.150 nan 0.000 0.401 133 G N -0.335 108.531 108.800 0.110 0.000 2.461 133 G HA2 0.691 4.652 3.960 0.002 0.000 0.323 133 G HA3 0.691 4.652 3.960 0.002 0.000 0.323 133 G C -1.362 173.671 174.900 0.222 0.000 1.229 133 G CA -0.540 44.671 45.100 0.186 0.000 0.941 133 G HN 1.665 nan 8.290 nan 0.000 0.477 134 V N 2.741 122.800 119.914 0.242 0.000 2.971 134 V HA 0.815 4.937 4.120 0.002 0.000 0.309 134 V C -1.254 174.974 176.094 0.224 0.000 1.130 134 V CA -0.735 61.684 62.300 0.198 0.000 0.964 134 V CB 2.102 33.999 31.823 0.124 0.000 1.029 134 V HN 1.092 nan 8.190 nan 0.000 0.427 135 L N 3.978 125.297 121.223 0.161 0.000 2.376 135 L HA 1.128 5.469 4.340 0.002 0.000 0.258 135 L C -0.167 176.737 176.870 0.056 0.000 1.013 135 L CA -0.251 54.656 54.840 0.112 0.000 0.822 135 L CB 1.859 43.971 42.059 0.087 0.000 1.388 135 L HN 0.736 nan 8.230 nan 0.000 0.413 136 G N 0.756 109.570 108.800 0.024 0.000 2.452 136 G HA2 0.783 4.745 3.960 0.002 0.000 0.324 136 G HA3 0.783 4.745 3.960 0.002 0.000 0.324 136 G C -1.284 173.582 174.900 -0.057 0.000 1.214 136 G CA -0.968 44.125 45.100 -0.013 0.000 0.947 136 G HN 0.991 nan 8.290 nan 0.000 0.478 137 R N 0.298 120.742 120.500 -0.093 0.000 2.744 137 R HA 0.852 5.193 4.340 0.002 0.000 0.279 137 R C -0.508 175.698 176.300 -0.156 0.000 0.977 137 R CA -1.054 54.944 56.100 -0.169 0.000 0.906 137 R CB 2.304 32.452 30.300 -0.253 0.000 1.197 137 R HN 0.825 nan 8.270 nan 0.000 0.463 138 G N 0.233 108.926 108.800 -0.178 0.000 2.746 138 G HA2 0.576 4.538 3.960 0.002 0.000 0.297 138 G HA3 0.576 4.538 3.960 0.002 0.000 0.297 138 G C -1.070 173.739 174.900 -0.152 0.000 1.426 138 G CA -0.608 44.410 45.100 -0.136 0.000 0.989 138 G HN 0.746 nan 8.290 nan 0.000 0.520 139 G N -1.147 107.580 108.800 -0.122 0.000 2.702 139 G HA2 0.577 4.538 3.960 0.002 0.000 0.254 139 G HA3 0.577 4.538 3.960 0.002 0.000 0.254 139 G C 1.130 175.991 174.900 -0.065 0.000 1.380 139 G CA 0.357 45.395 45.100 -0.103 0.000 1.042 139 G HN 1.466 nan 8.290 nan 0.000 0.557 140 V N -3.187 116.698 119.914 -0.048 0.000 3.506 140 V HA 0.192 4.314 4.120 0.002 0.000 0.263 140 V C 1.581 177.659 176.094 -0.026 0.000 1.203 140 V CA 1.838 64.118 62.300 -0.032 0.000 1.133 140 V CB -0.161 31.648 31.823 -0.023 0.000 0.802 140 V HN 0.525 nan 8.190 nan 0.000 0.459 141 T N -0.719 113.819 114.554 -0.027 0.000 3.182 141 T HA 0.166 4.517 4.350 0.002 0.000 0.244 141 T C 0.997 175.683 174.700 -0.022 0.000 0.981 141 T CA 0.887 62.974 62.100 -0.021 0.000 1.182 141 T CB 0.031 68.888 68.868 -0.017 0.000 1.043 141 T HN 0.461 nan 8.240 nan 0.000 0.424 142 S N 1.503 117.187 115.700 -0.027 0.000 2.546 142 S HA 0.331 4.802 4.470 0.002 0.000 0.290 142 S C 1.456 176.040 174.600 -0.026 0.000 1.290 142 S CA 0.093 58.278 58.200 -0.026 0.000 1.069 142 S CB 0.604 63.785 63.200 -0.031 0.000 0.846 142 S HN 0.445 nan 8.310 nan 0.000 0.495 143 A N 4.209 127.017 122.820 -0.021 0.000 2.121 143 A HA 0.084 4.406 4.320 0.002 0.000 0.218 143 A C 0.480 178.051 177.584 -0.022 0.000 1.154 143 A CA 0.755 52.780 52.037 -0.019 0.000 0.679 143 A CB -0.180 18.811 19.000 -0.014 0.000 0.795 143 A HN 0.811 nan 8.150 nan 0.000 0.458 144 D N -0.587 119.799 120.400 -0.024 0.000 2.256 144 D HA 0.504 5.145 4.640 0.002 0.000 0.240 144 D C 0.469 176.747 176.300 -0.037 0.000 1.062 144 D CA 0.261 54.245 54.000 -0.026 0.000 0.832 144 D CB 1.600 42.387 40.800 -0.021 0.000 1.135 144 D HN 0.191 nan 8.370 nan 0.000 0.484 145 G N 1.065 109.841 108.800 -0.040 0.000 2.583 145 G HA2 0.532 4.494 3.960 0.002 0.000 0.280 145 G HA3 0.532 4.494 3.960 0.002 0.000 0.280 145 G C -0.486 174.385 174.900 -0.050 0.000 1.376 145 G CA -0.459 44.608 45.100 -0.056 0.000 1.043 145 G HN 0.376 nan 8.290 nan 0.000 0.538 146 E N -1.318 118.846 120.200 -0.060 0.000 2.293 146 E HA 0.410 4.762 4.350 0.002 0.000 0.270 146 E C -1.629 174.949 176.600 -0.037 0.000 0.879 146 E CA -0.715 55.654 56.400 -0.052 0.000 0.756 146 E CB 2.804 32.456 29.700 -0.081 0.000 1.208 146 E HN 0.205 nan 8.360 nan 0.000 0.428 147 L N 4.124 125.340 121.223 -0.012 0.000 2.298 147 L HA 0.453 4.794 4.340 0.002 0.000 0.284 147 L C -1.708 175.187 176.870 0.042 0.000 1.013 147 L CA -0.240 54.609 54.840 0.016 0.000 0.824 147 L CB 0.582 42.655 42.059 0.024 0.000 1.221 147 L HN 0.439 nan 8.230 nan 0.000 0.418 148 L N 3.511 124.773 121.223 0.065 0.000 2.365 148 L HA 0.559 4.900 4.340 0.002 0.000 0.273 148 L C 0.166 177.148 176.870 0.187 0.000 1.000 148 L CA -0.660 54.262 54.840 0.136 0.000 0.819 148 L CB 1.906 44.022 42.059 0.094 0.000 1.284 148 L HN 0.552 nan 8.230 nan 0.000 0.418 149 S N 2.647 118.486 115.700 0.232 0.000 2.565 149 S HA 0.688 5.159 4.470 0.002 0.000 0.274 149 S C -0.462 174.287 174.600 0.248 0.000 1.309 149 S CA -0.443 57.879 58.200 0.203 0.000 1.043 149 S CB 0.458 63.751 63.200 0.154 0.000 0.939 149 S HN 0.427 nan 8.310 nan 0.000 0.504 150 L N 4.552 125.918 121.223 0.239 0.000 2.342 150 L HA 0.700 5.042 4.340 0.002 0.000 0.271 150 L C -0.472 176.579 176.870 0.303 0.000 1.008 150 L CA -1.007 53.965 54.840 0.220 0.000 0.818 150 L CB 1.497 43.713 42.059 0.262 0.000 1.296 150 L HN 0.755 nan 8.230 nan 0.000 0.427 151 F N 0.290 120.370 119.950 0.216 0.000 2.639 151 F HA 0.949 5.477 4.527 0.002 0.000 0.339 151 F C -0.563 175.366 175.800 0.214 0.000 1.071 151 F CA -1.229 56.900 58.000 0.215 0.000 0.994 151 F CB 1.815 40.901 39.000 0.143 0.000 1.341 151 F HN 0.363 nan 8.300 nan 0.000 0.498 152 A N 1.440 124.505 122.820 0.409 0.000 2.599 152 A HA 0.445 4.766 4.320 0.002 0.000 0.281 152 A C -0.918 176.929 177.584 0.439 0.000 1.137 152 A CA -0.358 51.855 52.037 0.293 0.000 0.767 152 A CB 0.145 19.313 19.000 0.279 0.000 1.266 152 A HN 0.829 nan 8.150 nan 0.000 0.420 153 D N 1.545 122.195 120.400 0.417 0.000 2.369 153 D HA 0.362 5.003 4.640 0.002 0.000 0.211 153 D C 0.605 176.983 176.300 0.131 0.000 1.077 153 D CA 0.757 54.962 54.000 0.342 0.000 0.842 153 D CB 0.657 41.645 40.800 0.312 0.000 0.947 153 D HN 0.752 nan 8.370 nan 0.000 0.509 154 G N -0.515 108.193 108.800 -0.153 0.000 2.660 154 G HA2 0.367 4.328 3.960 0.002 0.000 0.290 154 G HA3 0.367 4.328 3.960 0.002 0.000 0.290 154 G C 0.408 174.700 174.900 -1.014 0.000 1.432 154 G CA -0.821 43.893 45.100 -0.642 0.000 0.807 154 G HN 0.047 nan 8.290 nan 0.000 0.485 155 L N 0.463 121.069 121.223 -1.027 0.000 2.089 155 L HA -0.153 4.188 4.340 0.002 0.000 0.213 155 L C 2.832 179.479 176.870 -0.372 0.000 1.079 155 L CA 2.072 56.396 54.840 -0.859 0.000 0.758 155 L CB -0.255 41.320 42.059 -0.806 0.000 0.891 155 L HN 0.607 nan 8.230 nan 0.000 0.433 156 S N -2.520 113.064 115.700 -0.194 0.000 2.631 156 S HA 0.094 4.566 4.470 0.002 0.000 0.217 156 S C 0.709 175.310 174.600 0.001 0.000 0.958 156 S CA -0.509 57.707 58.200 0.028 0.000 0.920 156 S CB 0.008 63.242 63.200 0.057 0.000 0.776 156 S HN 0.182 nan 8.310 nan 0.000 0.517 157 S N 2.923 118.598 115.700 -0.042 0.000 2.442 157 S HA 0.510 4.982 4.470 0.002 0.000 0.297 157 S C 0.379 174.983 174.600 0.005 0.000 1.131 157 S CA -0.966 57.215 58.200 -0.031 0.000 1.092 157 S CB 0.727 63.914 63.200 -0.022 0.000 0.998 157 S HN 0.607 nan 8.310 nan 0.000 0.478 158 I N 0.567 121.071 120.570 -0.110 0.000 2.775 158 I HA 0.134 4.306 4.170 0.002 0.000 0.290 158 I C -0.402 175.561 176.117 -0.257 0.000 1.203 158 I CA -0.051 61.056 61.300 -0.322 0.000 1.433 158 I CB -0.496 37.116 38.000 -0.647 0.000 1.354 158 I HN 0.739 nan 8.210 nan 0.000 0.579 159 F N 3.217 123.223 119.950 0.094 0.000 2.884 159 F HA -0.251 4.277 4.527 0.002 0.000 0.294 159 F C 0.380 176.159 175.800 -0.035 0.000 0.723 159 F CA 0.394 58.373 58.000 -0.034 0.000 1.294 159 F CB -3.126 35.875 39.000 0.003 0.000 1.551 159 F HN 0.715 nan 8.300 nan 0.000 0.363 160 Y N 1.713 122.024 120.300 0.019 0.000 2.721 160 Y HA 0.348 4.899 4.550 0.002 0.000 0.329 160 Y C 1.283 177.068 175.900 -0.191 0.000 1.211 160 Y CA 1.316 59.347 58.100 -0.116 0.000 1.512 160 Y CB 0.508 38.787 38.460 -0.301 0.000 1.249 160 Y HN 0.559 nan 8.280 nan 0.000 0.549 161 G N 3.168 111.502 108.800 -0.778 0.000 2.259 161 G HA2 -0.234 3.727 3.960 0.002 0.000 0.217 161 G HA3 -0.234 3.727 3.960 0.002 0.000 0.217 161 G C 0.873 175.608 174.900 -0.275 0.000 1.001 161 G CA 0.081 44.800 45.100 -0.636 0.000 0.627 161 G HN 1.450 nan 8.290 nan 0.000 0.501 162 G N -0.263 108.439 108.800 -0.163 0.000 3.228 162 G HA2 0.525 4.487 3.960 0.002 0.000 0.245 162 G HA3 0.525 4.487 3.960 0.002 0.000 0.245 162 G C 0.365 175.344 174.900 0.131 0.000 1.051 162 G CA 0.180 45.304 45.100 0.041 0.000 0.809 162 G HN 0.620 nan 8.290 nan 0.000 0.531 163 L N 2.392 123.664 121.223 0.082 0.000 2.502 163 L HA 0.301 4.642 4.340 0.002 0.000 0.249 163 L C -2.508 174.438 176.870 0.126 0.000 1.446 163 L CA -1.626 53.302 54.840 0.146 0.000 0.887 163 L CB 2.087 44.378 42.059 0.387 0.000 1.126 163 L HN -0.100 nan 8.230 nan 0.000 0.509 164 P HA 0.010 nan 4.420 nan 0.000 0.267 164 P C -0.336 177.027 177.300 0.106 0.000 1.209 164 P CA -0.121 62.987 63.100 0.012 0.000 0.763 164 P CB 0.714 32.366 31.700 -0.081 0.000 0.816 165 R N 2.307 122.866 120.500 0.099 0.000 2.489 165 R HA 0.351 4.692 4.340 0.002 0.000 0.287 165 R C 1.103 177.381 176.300 -0.036 0.000 1.053 165 R CA 1.144 57.242 56.100 -0.003 0.000 1.036 165 R CB -0.239 29.923 30.300 -0.231 0.000 0.966 165 R HN 0.798 nan 8.270 nan 0.000 0.432 166 G N 1.247 110.030 108.800 -0.028 0.000 4.386 166 G HA2 -0.189 3.772 3.960 0.002 0.000 0.185 166 G HA3 -0.189 3.772 3.960 0.002 0.000 0.185 166 G C 0.265 175.179 174.900 0.024 0.000 1.725 166 G CA -0.039 45.046 45.100 -0.024 0.000 0.941 166 G HN 0.515 nan 8.290 nan 0.000 0.315 167 S N 2.309 118.068 115.700 0.098 0.000 2.557 167 S HA 0.256 4.727 4.470 0.002 0.000 0.223 167 S C 0.628 175.277 174.600 0.082 0.000 0.969 167 S CA 0.222 58.481 58.200 0.099 0.000 0.927 167 S CB 0.260 63.539 63.200 0.131 0.000 0.806 167 S HN 0.747 nan 8.310 nan 0.000 0.489 168 E N 1.840 122.117 120.200 0.128 0.000 2.418 168 E HA 0.076 4.427 4.350 0.002 0.000 0.261 168 E C -0.240 176.351 176.600 -0.016 0.000 1.070 168 E CA -0.217 56.214 56.400 0.051 0.000 0.931 168 E CB 0.565 30.405 29.700 0.233 0.000 0.954 168 E HN 0.239 nan 8.360 nan 0.000 0.439 169 L N 1.621 122.796 121.223 -0.080 0.000 2.529 169 L HA -0.068 4.273 4.340 0.002 0.000 0.287 169 L C 1.231 178.115 176.870 0.023 0.000 1.241 169 L CA 0.339 55.158 54.840 -0.035 0.000 0.857 169 L CB 0.214 42.245 42.059 -0.047 0.000 1.113 169 L HN 0.607 nan 8.230 nan 0.000 0.504 170 S N 1.171 116.886 115.700 0.025 0.000 2.711 170 S HA 0.571 5.042 4.470 0.002 0.000 0.247 170 S C -0.318 174.319 174.600 0.061 0.000 1.079 170 S CA -0.141 58.083 58.200 0.040 0.000 1.050 170 S CB 0.104 63.315 63.200 0.018 0.000 0.885 170 S HN 0.680 nan 8.310 nan 0.000 0.498 171 A N -0.790 122.070 122.820 0.067 0.000 2.488 171 A HA 0.690 5.011 4.320 0.002 0.000 0.298 171 A C 1.023 178.657 177.584 0.083 0.000 1.044 171 A CA -0.256 51.828 52.037 0.077 0.000 0.693 171 A CB 0.625 19.656 19.000 0.051 0.000 1.272 171 A HN 0.302 nan 8.150 nan 0.000 0.402 172 G N 0.898 109.756 108.800 0.097 0.000 2.442 172 G HA2 -0.176 3.785 3.960 0.002 0.000 0.219 172 G HA3 -0.176 3.785 3.960 0.002 0.000 0.219 172 G C 1.718 176.654 174.900 0.058 0.000 1.141 172 G CA 1.920 47.071 45.100 0.086 0.000 0.763 172 G HN 1.449 nan 8.290 nan 0.000 0.554 173 S N 1.258 116.985 115.700 0.045 0.000 2.368 173 S HA 0.111 4.583 4.470 0.002 0.000 0.225 173 S C 2.602 177.217 174.600 0.025 0.000 1.030 173 S CA 1.512 59.730 58.200 0.031 0.000 0.999 173 S CB -0.507 62.707 63.200 0.024 0.000 0.844 173 S HN 0.596 nan 8.310 nan 0.000 0.459 174 A N 2.137 124.971 122.820 0.024 0.000 1.898 174 A HA 0.366 4.688 4.320 0.002 0.000 0.216 174 A C 2.531 180.122 177.584 0.011 0.000 1.181 174 A CA 1.618 53.661 52.037 0.011 0.000 0.620 174 A CB -1.426 17.578 19.000 0.006 0.000 0.819 174 A HN 0.820 nan 8.150 nan 0.000 0.442 175 A N -0.093 122.742 122.820 0.026 0.000 1.902 175 A HA 0.178 4.500 4.320 0.002 0.000 0.217 175 A C 2.476 180.081 177.584 0.036 0.000 1.181 175 A CA 2.014 54.069 52.037 0.029 0.000 0.623 175 A CB -0.954 18.082 19.000 0.062 0.000 0.818 175 A HN 1.034 nan 8.150 nan 0.000 0.443 176 A N -0.305 122.540 122.820 0.042 0.000 1.969 176 A HA 0.245 4.567 4.320 0.002 0.000 0.218 176 A C 2.429 180.030 177.584 0.028 0.000 1.169 176 A CA 1.745 53.807 52.037 0.041 0.000 0.635 176 A CB -0.836 18.189 19.000 0.041 0.000 0.810 176 A HN 1.002 nan 8.150 nan 0.000 0.445 177 A N -0.133 122.696 122.820 0.015 0.000 1.933 177 A HA -0.156 4.166 4.320 0.002 0.000 0.218 177 A C 2.219 179.796 177.584 -0.012 0.000 1.175 177 A CA 1.749 53.784 52.037 -0.002 0.000 0.628 177 A CB -0.419 18.575 19.000 -0.011 0.000 0.814 177 A HN 0.556 nan 8.150 nan 0.000 0.444 178 R N -0.332 120.171 120.500 0.004 0.000 2.073 178 R HA -0.103 4.238 4.340 0.002 0.000 0.229 178 R C 2.395 178.755 176.300 0.101 0.000 1.120 178 R CA 2.025 58.140 56.100 0.026 0.000 0.967 178 R CB -0.512 29.816 30.300 0.047 0.000 0.862 178 R HN 0.644 nan 8.270 nan 0.000 0.436 179 T N -0.966 113.638 114.554 0.083 0.000 2.746 179 T HA -0.151 4.201 4.350 0.002 0.000 0.267 179 T C 1.866 176.640 174.700 0.124 0.000 1.039 179 T CA 1.354 63.521 62.100 0.111 0.000 1.142 179 T CB -0.260 68.651 68.868 0.071 0.000 0.866 179 T HN 0.246 nan 8.240 nan 0.000 0.444 180 K N 0.537 120.980 120.400 0.071 0.000 2.032 180 K HA -0.075 4.247 4.320 0.002 0.000 0.209 180 K C 2.356 178.970 176.600 0.024 0.000 1.048 180 K CA 1.385 57.705 56.287 0.055 0.000 0.927 180 K CB -0.438 32.078 32.500 0.027 0.000 0.712 180 K HN 0.331 nan 8.250 nan 0.000 0.441 181 L N 0.475 121.666 121.223 -0.054 0.000 2.013 181 L HA -0.176 4.165 4.340 0.002 0.000 0.212 181 L C 1.813 178.549 176.870 -0.224 0.000 1.073 181 L CA 1.814 56.530 54.840 -0.207 0.000 0.753 181 L CB -0.353 41.465 42.059 -0.401 0.000 0.890 181 L HN 0.146 nan 8.230 nan 0.000 0.432 182 F N -0.403 119.565 119.950 0.030 0.000 2.789 182 F HA 0.313 4.841 4.527 0.003 0.000 0.300 182 F C 1.881 177.714 175.800 0.056 0.000 1.132 182 F CA 0.627 58.648 58.000 0.034 0.000 1.404 182 F CB 0.066 39.077 39.000 0.019 0.000 1.114 182 F HN 0.230 nan 8.300 nan 0.000 0.584 183 G N -0.883 108.052 108.800 0.226 0.000 2.205 183 G HA2 -0.205 3.757 3.960 0.002 0.000 0.180 183 G HA3 -0.205 3.757 3.960 0.002 0.000 0.180 183 G C 0.552 175.664 174.900 0.354 0.000 1.004 183 G CA 0.194 45.433 45.100 0.231 0.000 0.670 183 G HN 0.337 nan 8.290 nan 0.000 0.496 184 S N -0.875 115.020 115.700 0.326 0.000 2.566 184 S HA 0.789 5.261 4.470 0.002 0.000 0.277 184 S C 0.919 175.613 174.600 0.157 0.000 1.150 184 S CA -0.578 57.820 58.200 0.331 0.000 1.032 184 S CB 0.229 63.614 63.200 0.308 0.000 1.157 184 S HN 0.501 nan 8.310 nan 0.000 0.507 185 L N 2.338 123.612 121.223 0.084 0.000 2.456 185 L HA 0.249 4.590 4.340 0.002 0.000 0.272 185 L C 0.758 177.659 176.870 0.052 0.000 1.189 185 L CA -0.462 54.401 54.840 0.039 0.000 0.846 185 L CB 0.758 42.829 42.059 0.020 0.000 1.111 185 L HN 0.700 nan 8.230 nan 0.000 0.475 186 S N 2.606 118.328 115.700 0.036 0.000 2.669 186 S HA 0.264 4.735 4.470 0.002 0.000 0.270 186 S C 0.996 175.612 174.600 0.026 0.000 1.225 186 S CA -0.718 57.501 58.200 0.031 0.000 0.991 186 S CB 1.498 64.713 63.200 0.024 0.000 0.987 186 S HN 0.716 nan 8.310 nan 0.000 0.552 187 R N 0.363 120.878 120.500 0.024 0.000 2.103 187 R HA -0.173 4.169 4.340 0.002 0.000 0.242 187 R C 0.990 177.298 176.300 0.013 0.000 1.142 187 R CA 2.253 58.365 56.100 0.020 0.000 0.960 187 R CB -0.698 29.612 30.300 0.017 0.000 0.858 187 R HN 0.757 nan 8.270 nan 0.000 0.439 188 D N 0.495 120.901 120.400 0.010 0.000 2.117 188 D HA -0.139 4.502 4.640 0.002 0.000 0.197 188 D C 1.468 177.770 176.300 0.003 0.000 0.987 188 D CA 1.203 55.206 54.000 0.005 0.000 0.829 188 D CB -0.382 40.422 40.800 0.005 0.000 0.961 188 D HN 0.292 nan 8.370 nan 0.000 0.460 189 D N 0.408 120.811 120.400 0.004 0.000 2.117 189 D HA -0.100 4.542 4.640 0.002 0.000 0.197 189 D C 2.320 178.619 176.300 -0.002 0.000 0.987 189 D CA 0.443 54.441 54.000 -0.003 0.000 0.829 189 D CB -0.223 40.573 40.800 -0.007 0.000 0.961 189 D HN 0.288 nan 8.370 nan 0.000 0.460 190 I N 0.403 120.977 120.570 0.007 0.000 2.202 190 I HA -0.231 3.940 4.170 0.002 0.000 0.242 190 I C 2.378 178.495 176.117 0.000 0.000 1.091 190 I CA 0.443 61.749 61.300 0.010 0.000 1.368 190 I CB -0.131 37.883 38.000 0.023 0.000 1.058 190 I HN -0.006 nan 8.210 nan 0.000 0.410 191 L N 1.274 122.496 121.223 -0.002 0.000 2.042 191 L HA -0.118 4.223 4.340 0.002 0.000 0.210 191 L C 2.329 179.193 176.870 -0.010 0.000 1.076 191 L CA 2.292 57.127 54.840 -0.008 0.000 0.749 191 L CB -1.296 40.759 42.059 -0.006 0.000 0.893 191 L HN 0.205 nan 8.230 nan 0.000 0.432 192 G N -1.411 107.385 108.800 -0.007 0.000 2.440 192 G HA2 -0.293 3.669 3.960 0.002 0.000 0.218 192 G HA3 -0.293 3.669 3.960 0.002 0.000 0.218 192 G C 1.461 176.355 174.900 -0.009 0.000 1.154 192 G CA 0.845 45.940 45.100 -0.008 0.000 0.767 192 G HN 0.571 nan 8.290 nan 0.000 0.552 193 Q N -0.296 119.500 119.800 -0.007 0.000 2.079 193 Q HA 0.007 4.348 4.340 0.002 0.000 0.200 193 Q C 2.677 178.675 176.000 -0.003 0.000 0.974 193 Q CA 0.930 56.731 55.803 -0.003 0.000 0.840 193 Q CB -0.166 28.575 28.738 0.006 0.000 0.898 193 Q HN 0.547 nan 8.270 nan 0.000 0.430 194 I N 0.825 121.387 120.570 -0.012 0.000 2.179 194 I HA -0.307 3.864 4.170 0.002 0.000 0.242 194 I C 2.344 178.448 176.117 -0.023 0.000 1.088 194 I CA 1.309 62.594 61.300 -0.024 0.000 1.357 194 I CB -0.259 37.718 38.000 -0.039 0.000 1.051 194 I HN 0.223 nan 8.210 nan 0.000 0.409 195 Q N 0.054 119.843 119.800 -0.018 0.000 2.226 195 Q HA -0.169 4.172 4.340 0.002 0.000 0.204 195 Q C 2.519 178.511 176.000 -0.013 0.000 0.975 195 Q CA 1.095 56.888 55.803 -0.017 0.000 0.866 195 Q CB -0.130 28.599 28.738 -0.013 0.000 0.915 195 Q HN 0.320 nan 8.270 nan 0.000 0.440 196 R N -0.555 119.939 120.500 -0.010 0.000 2.189 196 R HA -0.045 4.297 4.340 0.002 0.000 0.223 196 R C 2.075 178.372 176.300 -0.006 0.000 1.092 196 R CA 0.979 57.074 56.100 -0.007 0.000 0.989 196 R CB -0.609 29.687 30.300 -0.006 0.000 0.876 196 R HN 0.224 nan 8.270 nan 0.000 0.457 197 V N 0.101 120.011 119.914 -0.007 0.000 2.521 197 V HA 0.184 4.306 4.120 0.002 0.000 0.239 197 V C 0.264 176.350 176.094 -0.014 0.000 1.053 197 V CA 0.622 62.918 62.300 -0.007 0.000 1.073 197 V CB -0.114 31.708 31.823 -0.003 0.000 0.746 197 V HN 0.348 nan 8.190 nan 0.000 0.476 198 N N 0.679 119.366 118.700 -0.022 0.000 2.706 198 N HA 0.461 5.203 4.740 0.002 0.000 0.240 198 N C 0.640 176.137 175.510 -0.023 0.000 1.039 198 N CA 0.421 53.456 53.050 -0.026 0.000 0.888 198 N CB 1.503 39.966 38.487 -0.039 0.000 1.128 198 N HN 0.299 nan 8.380 nan 0.000 0.512 199 A N 1.906 124.716 122.820 -0.017 0.000 2.121 199 A HA -0.168 4.153 4.320 0.002 0.000 0.218 199 A C 1.815 179.389 177.584 -0.015 0.000 1.154 199 A CA 0.807 52.835 52.037 -0.015 0.000 0.679 199 A CB -0.292 18.702 19.000 -0.011 0.000 0.795 199 A HN 0.669 nan 8.150 nan 0.000 0.458 200 N N 0.349 119.038 118.700 -0.018 0.000 2.364 200 N HA -0.070 4.671 4.740 0.002 0.000 0.183 200 N C 0.191 175.689 175.510 -0.020 0.000 1.022 200 N CA 1.004 54.043 53.050 -0.018 0.000 0.883 200 N CB -0.524 37.951 38.487 -0.019 0.000 0.965 200 N HN 0.224 nan 8.380 nan 0.000 0.438 201 V N 2.485 122.385 119.914 -0.024 0.000 2.415 201 V HA 0.071 4.193 4.120 0.002 0.000 0.267 201 V C 1.406 177.487 176.094 -0.020 0.000 1.042 201 V CA 0.333 62.617 62.300 -0.027 0.000 1.000 201 V CB 0.730 32.532 31.823 -0.035 0.000 1.015 201 V HN 0.467 nan 8.190 nan 0.000 0.478 202 T N -0.264 114.280 114.554 -0.017 0.000 2.985 202 T HA 0.253 4.604 4.350 0.002 0.000 0.254 202 T C 0.558 175.251 174.700 -0.011 0.000 1.021 202 T CA 0.408 62.500 62.100 -0.013 0.000 0.957 202 T CB 0.318 69.180 68.868 -0.011 0.000 1.047 202 T HN 0.766 nan 8.240 nan 0.000 0.511 203 S N 0.419 116.111 115.700 -0.014 0.000 2.615 203 S HA 0.712 5.183 4.470 0.002 0.000 0.269 203 S C -1.736 172.855 174.600 -0.015 0.000 1.161 203 S CA -1.168 57.026 58.200 -0.011 0.000 0.817 203 S CB 1.164 64.359 63.200 -0.008 0.000 1.131 203 S HN 0.272 nan 8.310 nan 0.000 0.467 204 L N 1.700 122.917 121.223 -0.011 0.000 2.346 204 L HA 0.636 4.978 4.340 0.002 0.000 0.276 204 L C -0.628 176.238 176.870 -0.007 0.000 1.006 204 L CA -1.258 53.574 54.840 -0.013 0.000 0.817 204 L CB 1.918 43.971 42.059 -0.010 0.000 1.272 204 L HN 0.562 nan 8.230 nan 0.000 0.421 205 V N 1.078 120.986 119.914 -0.011 0.000 2.555 205 V HA 0.029 4.150 4.120 0.002 0.000 0.286 205 V C 0.063 176.160 176.094 0.005 0.000 1.044 205 V CA -0.216 62.082 62.300 -0.003 0.000 1.026 205 V CB 1.341 33.159 31.823 -0.008 0.000 0.981 205 V HN 0.662 nan 8.190 nan 0.000 0.480 206 D N 4.357 124.766 120.400 0.015 0.000 2.338 206 D HA 0.200 4.842 4.640 0.002 0.000 0.255 206 D C -0.357 175.968 176.300 0.041 0.000 1.237 206 D CA 0.092 54.110 54.000 0.029 0.000 0.883 206 D CB 0.993 41.810 40.800 0.028 0.000 1.087 206 D HN 0.244 nan 8.370 nan 0.000 0.485 207 V N 3.394 123.342 119.914 0.056 0.000 2.465 207 V HA 0.571 4.693 4.120 0.002 0.000 0.279 207 V C 0.784 176.967 176.094 0.149 0.000 1.045 207 V CA -1.008 61.344 62.300 0.086 0.000 0.938 207 V CB 1.062 32.914 31.823 0.048 0.000 0.986 207 V HN 0.728 nan 8.190 nan 0.000 0.467 208 A N 3.857 126.765 122.820 0.147 0.000 2.340 208 A HA 0.847 5.168 4.320 0.002 0.000 0.268 208 A C 0.761 178.473 177.584 0.214 0.000 1.100 208 A CA 0.560 52.683 52.037 0.144 0.000 0.803 208 A CB 0.262 19.319 19.000 0.096 0.000 1.043 208 A HN 2.067 nan 8.150 nan 0.000 0.488 209 G N 0.002 108.875 108.800 0.122 0.000 2.483 209 G HA2 0.440 4.401 3.960 0.002 0.000 0.521 209 G HA3 0.440 4.401 3.960 0.002 0.000 0.521 209 G C -0.277 174.564 174.900 -0.099 0.000 1.278 209 G CA 0.072 45.161 45.100 -0.018 0.000 0.965 209 G HN 2.458 nan 8.290 nan 0.000 0.504 210 S N -1.249 114.183 115.700 -0.446 0.000 2.564 210 S HA 0.882 5.354 4.470 0.002 0.000 0.274 210 S C -1.249 173.017 174.600 -0.556 0.000 1.124 210 S CA -0.805 57.251 58.200 -0.239 0.000 0.869 210 S CB 2.349 65.636 63.200 0.145 0.000 1.105 210 S HN 1.436 nan 8.310 nan 0.000 0.472 211 Y N 0.015 120.426 120.300 0.185 0.000 2.588 211 Y HA 0.648 5.199 4.550 0.002 0.000 0.343 211 Y C 0.081 175.587 175.900 -0.657 0.000 1.065 211 Y CA -1.186 56.870 58.100 -0.073 0.000 1.038 211 Y CB 1.805 40.263 38.460 -0.004 0.000 1.297 211 Y HN 0.916 nan 8.280 nan 0.000 0.467 212 R N 0.768 120.883 120.500 -0.641 0.000 2.598 212 R HA 0.769 5.110 4.340 0.002 0.000 0.279 212 R C -1.303 174.891 176.300 -0.176 0.000 0.984 212 R CA -0.818 54.949 56.100 -0.555 0.000 0.999 212 R CB 2.230 32.184 30.300 -0.576 0.000 1.114 212 R HN 0.648 nan 8.270 nan 0.000 0.493 213 E N 1.536 121.656 120.200 -0.133 0.000 2.256 213 E HA 0.162 4.514 4.350 0.002 0.000 0.268 213 E C -0.878 175.662 176.600 -0.100 0.000 0.877 213 E CA -0.794 55.558 56.400 -0.081 0.000 0.757 213 E CB 1.443 31.117 29.700 -0.043 0.000 1.183 213 E HN 0.779 nan 8.360 nan 0.000 0.418 214 N N 4.933 123.568 118.700 -0.109 0.000 2.205 214 N HA 0.062 4.804 4.740 0.002 0.000 0.201 214 N C 0.185 175.629 175.510 -0.109 0.000 1.128 214 N CA 0.150 53.143 53.050 -0.094 0.000 0.867 214 N CB 0.199 38.637 38.487 -0.081 0.000 0.996 214 N HN 0.491 nan 8.380 nan 0.000 0.503 215 M N -1.452 118.066 119.600 -0.136 0.000 2.961 215 M HA -0.210 4.271 4.480 0.002 0.000 0.198 215 M C -0.202 176.014 176.300 -0.140 0.000 0.610 215 M CA 0.738 55.950 55.300 -0.146 0.000 0.755 215 M CB -2.201 30.270 32.600 -0.216 0.000 2.707 215 M HN 0.598 nan 8.290 nan 0.000 0.299 216 E N 0.542 120.576 120.200 -0.277 0.000 2.152 216 E HA 0.452 4.803 4.350 0.002 0.000 0.285 216 E C -1.278 174.976 176.600 -0.576 0.000 1.043 216 E CA -0.082 56.153 56.400 -0.275 0.000 0.839 216 E CB 0.634 30.205 29.700 -0.215 0.000 1.069 216 E HN 0.300 nan 8.360 nan 0.000 0.399 217 Y N 1.510 121.771 120.300 -0.065 0.000 2.470 217 Y HA 0.168 4.719 4.550 0.002 0.000 0.341 217 Y C 0.847 176.726 175.900 -0.036 0.000 1.021 217 Y CA -0.713 57.355 58.100 -0.053 0.000 1.025 217 Y CB 2.437 40.857 38.460 -0.067 0.000 1.266 217 Y HN 0.580 nan 8.280 nan 0.000 0.448 218 T N -4.117 110.500 114.554 0.106 0.000 3.054 218 T HA 0.034 4.386 4.350 0.002 0.000 0.255 218 T C 0.348 175.084 174.700 0.061 0.000 1.035 218 T CA 0.310 62.445 62.100 0.060 0.000 0.941 218 T CB -0.036 68.846 68.868 0.022 0.000 1.026 218 T HN 0.605 nan 8.240 nan 0.000 0.533 219 D N 0.427 120.879 120.400 0.088 0.000 2.402 219 D HA 0.338 4.979 4.640 0.002 0.000 0.216 219 D C 1.594 177.907 176.300 0.023 0.000 1.128 219 D CA 0.222 54.253 54.000 0.052 0.000 0.833 219 D CB -0.284 40.551 40.800 0.059 0.000 0.971 219 D HN 0.472 nan 8.370 nan 0.000 0.503 220 G N 0.111 108.924 108.800 0.021 0.000 2.213 220 G HA2 -0.275 3.686 3.960 0.002 0.000 0.236 220 G HA3 -0.275 3.686 3.960 0.002 0.000 0.236 220 G C 0.133 174.993 174.900 -0.066 0.000 0.991 220 G CA -0.302 44.790 45.100 -0.013 0.000 0.629 220 G HN 0.375 nan 8.290 nan 0.000 0.517 221 N N 0.783 119.408 118.700 -0.125 0.000 2.454 221 N HA 0.386 5.127 4.740 0.002 0.000 0.254 221 N C 0.513 175.831 175.510 -0.321 0.000 1.228 221 N CA 1.248 54.101 53.050 -0.328 0.000 0.900 221 N CB 1.675 39.728 38.487 -0.723 0.000 1.089 221 N HN 0.978 nan 8.380 nan 0.000 0.449 222 V N -0.718 119.019 119.914 -0.294 0.000 3.001 222 V HA 0.704 4.826 4.120 0.002 0.000 0.314 222 V C -0.212 175.727 176.094 -0.257 0.000 1.099 222 V CA -0.867 61.300 62.300 -0.221 0.000 0.989 222 V CB 1.985 33.755 31.823 -0.088 0.000 1.040 222 V HN 0.203 nan 8.190 nan 0.000 0.434 223 V N 1.859 121.637 119.914 -0.226 0.000 2.540 223 V HA 0.705 4.826 4.120 0.002 0.000 0.302 223 V C -0.000 176.038 176.094 -0.092 0.000 1.035 223 V CA -0.064 62.127 62.300 -0.181 0.000 0.873 223 V CB 1.783 33.489 31.823 -0.194 0.000 0.992 223 V HN 1.167 nan 8.190 nan 0.000 0.428 224 S N 3.429 119.112 115.700 -0.028 0.000 2.472 224 S HA 0.916 5.387 4.470 0.002 0.000 0.303 224 S C -0.439 174.204 174.600 0.073 0.000 1.099 224 S CA 0.176 58.398 58.200 0.037 0.000 1.077 224 S CB 1.398 64.614 63.200 0.026 0.000 1.031 224 S HN 1.311 nan 8.310 nan 0.000 0.487 225 A N 2.714 125.618 122.820 0.140 0.000 2.587 225 A HA 0.980 5.301 4.320 0.002 0.000 0.293 225 A C -0.897 176.878 177.584 0.317 0.000 1.087 225 A CA -0.398 51.782 52.037 0.238 0.000 0.692 225 A CB 1.389 20.551 19.000 0.270 0.000 1.291 225 A HN 1.630 nan 8.150 nan 0.000 0.407 226 A N -0.092 122.940 122.820 0.353 0.000 2.549 226 A HA 0.747 5.069 4.320 0.002 0.000 0.297 226 A C -1.749 175.857 177.584 0.038 0.000 1.061 226 A CA -0.357 51.814 52.037 0.223 0.000 0.690 226 A CB 1.106 20.184 19.000 0.131 0.000 1.287 226 A HN 1.851 nan 8.150 nan 0.000 0.402 227 Y N 0.884 121.011 120.300 -0.287 0.000 2.425 227 Y HA 0.688 5.240 4.550 0.003 0.000 0.344 227 Y C -0.296 175.514 175.900 -0.149 0.000 0.969 227 Y CA -0.176 57.614 58.100 -0.517 0.000 1.052 227 Y CB 1.945 39.758 38.460 -1.078 0.000 1.215 227 Y HN 1.213 nan 8.280 nan 0.000 0.451 228 A N 5.818 128.169 122.820 -0.782 0.000 2.455 228 A HA 0.703 5.025 4.320 0.002 0.000 0.300 228 A C -2.554 174.601 177.584 -0.715 0.000 1.040 228 A CA -0.612 51.130 52.037 -0.492 0.000 0.697 228 A CB 1.512 20.473 19.000 -0.064 0.000 1.265 228 A HN 0.757 nan 8.150 nan 0.000 0.407 229 L N 1.931 122.877 121.223 -0.461 0.000 2.385 229 L HA 0.940 5.281 4.340 0.002 0.000 0.273 229 L C 0.077 176.618 176.870 -0.549 0.000 0.990 229 L CA 0.484 55.129 54.840 -0.324 0.000 0.821 229 L CB 1.928 43.991 42.059 0.007 0.000 1.279 229 L HN 1.224 nan 8.230 nan 0.000 0.412 230 G N 4.236 112.570 108.800 -0.776 0.000 2.608 230 G HA2 0.481 4.443 3.960 0.002 0.000 0.291 230 G HA3 0.481 4.443 3.960 0.002 0.000 0.291 230 G C -1.646 173.094 174.900 -0.267 0.000 1.425 230 G CA -0.759 43.835 45.100 -0.843 0.000 0.787 230 G HN 0.566 nan 8.290 nan 0.000 0.484 231 I N 1.810 122.398 120.570 0.030 0.000 2.297 231 I HA 0.468 4.639 4.170 0.002 0.000 0.291 231 I C 0.966 177.288 176.117 0.341 0.000 1.033 231 I CA -0.545 60.858 61.300 0.172 0.000 1.253 231 I CB 1.307 39.391 38.000 0.139 0.000 1.396 231 I HN 0.593 nan 8.210 nan 0.000 0.476 232 A N 5.220 128.259 122.820 0.365 0.000 2.386 232 A HA 0.121 4.443 4.320 0.002 0.000 0.248 232 A C 0.388 178.059 177.584 0.145 0.000 1.082 232 A CA -0.317 51.888 52.037 0.280 0.000 0.789 232 A CB 0.099 19.210 19.000 0.186 0.000 1.025 232 A HN 0.800 nan 8.150 nan 0.000 0.490 233 N N 0.368 119.117 118.700 0.081 0.000 2.217 233 N HA 0.221 4.962 4.740 0.002 0.000 0.268 233 N C 1.270 176.808 175.510 0.047 0.000 1.290 233 N CA 2.203 55.287 53.050 0.057 0.000 0.831 233 N CB 0.097 38.596 38.487 0.020 0.000 1.057 233 N HN 1.542 nan 8.380 nan 0.000 0.481 234 G N 1.660 110.488 108.800 0.046 0.000 2.225 234 G HA2 -0.290 3.671 3.960 0.002 0.000 0.254 234 G HA3 -0.290 3.671 3.960 0.002 0.000 0.254 234 G C 0.047 174.960 174.900 0.022 0.000 0.988 234 G CA 0.329 45.445 45.100 0.028 0.000 0.625 234 G HN 0.691 nan 8.290 nan 0.000 0.527 235 Q N 1.088 120.910 119.800 0.037 0.000 2.417 235 Q HA 0.496 4.837 4.340 0.002 0.000 0.241 235 Q C 0.715 176.711 176.000 -0.007 0.000 1.008 235 Q CA 0.782 56.599 55.803 0.023 0.000 0.901 235 Q CB 0.747 29.515 28.738 0.050 0.000 1.259 235 Q HN 0.556 nan 8.270 nan 0.000 0.489 236 T N -1.712 112.819 114.554 -0.037 0.000 2.918 236 T HA 0.703 5.054 4.350 0.002 0.000 0.286 236 T C -0.186 174.452 174.700 -0.103 0.000 1.026 236 T CA -0.793 61.261 62.100 -0.076 0.000 1.031 236 T CB 0.746 69.564 68.868 -0.083 0.000 1.046 236 T HN 0.391 nan 8.240 nan 0.000 0.479 237 I N 1.645 122.135 120.570 -0.134 0.000 2.378 237 I HA 0.366 4.537 4.170 0.002 0.000 0.291 237 I C -0.009 176.012 176.117 -0.160 0.000 0.992 237 I CA -0.687 60.532 61.300 -0.135 0.000 1.154 237 I CB 1.718 39.662 38.000 -0.094 0.000 1.315 237 I HN 0.695 nan 8.210 nan 0.000 0.448 238 E N 5.739 125.835 120.200 -0.174 0.000 2.141 238 E HA 0.545 4.896 4.350 0.002 0.000 0.259 238 E C -0.800 175.649 176.600 -0.252 0.000 0.883 238 E CA -0.670 55.612 56.400 -0.195 0.000 0.744 238 E CB 1.930 31.526 29.700 -0.173 0.000 1.150 238 E HN 0.664 nan 8.360 nan 0.000 0.420 239 A N 3.007 125.610 122.820 -0.361 0.000 2.260 239 A HA 0.401 4.722 4.320 0.002 0.000 0.308 239 A C -0.095 177.230 177.584 -0.432 0.000 1.254 239 A CA -0.415 51.289 52.037 -0.554 0.000 0.874 239 A CB 0.568 18.925 19.000 -1.072 0.000 1.153 239 A HN 0.439 nan 8.150 nan 0.000 0.527 240 T N 3.730 118.049 114.554 -0.393 0.000 2.821 240 T HA 0.459 4.811 4.350 0.002 0.000 0.307 240 T C -0.495 174.030 174.700 -0.292 0.000 1.034 240 T CA 0.084 62.047 62.100 -0.229 0.000 0.953 240 T CB -0.282 68.503 68.868 -0.137 0.000 0.968 240 T HN 0.364 nan 8.240 nan 0.000 0.462 241 F N 2.518 122.397 119.950 -0.119 0.000 2.429 241 F HA 0.268 4.796 4.527 0.002 0.000 0.348 241 F C 1.841 177.614 175.800 -0.046 0.000 1.109 241 F CA -0.685 57.268 58.000 -0.078 0.000 1.232 241 F CB 0.588 39.537 39.000 -0.085 0.000 1.157 241 F HN 0.424 nan 8.300 nan 0.000 0.564 242 N N 0.807 119.582 118.700 0.125 0.000 2.244 242 N HA -0.124 4.617 4.740 0.002 0.000 0.183 242 N C 0.151 175.706 175.510 0.075 0.000 1.016 242 N CA 0.812 53.906 53.050 0.072 0.000 0.866 242 N CB -0.019 38.503 38.487 0.058 0.000 0.980 242 N HN 0.744 nan 8.380 nan 0.000 0.430 243 Q N -1.151 118.710 119.800 0.102 0.000 2.495 243 Q HA 0.687 5.028 4.340 0.002 0.000 0.287 243 Q C -1.267 174.761 176.000 0.048 0.000 1.078 243 Q CA -1.075 54.764 55.803 0.061 0.000 0.793 243 Q CB 1.823 30.586 28.738 0.042 0.000 1.459 243 Q HN -0.040 nan 8.270 nan 0.000 0.422 244 A N 1.219 124.042 122.820 0.005 0.000 2.567 244 A HA 0.294 4.616 4.320 0.002 0.000 0.240 244 A C 0.072 177.602 177.584 -0.091 0.000 1.053 244 A CA -0.260 51.754 52.037 -0.040 0.000 0.755 244 A CB -0.045 18.934 19.000 -0.035 0.000 0.978 244 A HN 0.471 nan 8.150 nan 0.000 0.507 245 V N 3.624 123.419 119.914 -0.199 0.000 2.470 245 V HA 0.246 4.367 4.120 0.002 0.000 0.276 245 V C 1.493 177.492 176.094 -0.158 0.000 1.040 245 V CA 0.938 63.074 62.300 -0.273 0.000 1.008 245 V CB 0.669 32.165 31.823 -0.546 0.000 0.990 245 V HN 1.155 nan 8.190 nan 0.000 0.477 246 T N -0.317 114.173 114.554 -0.106 0.000 2.959 246 T HA 0.179 4.530 4.350 0.002 0.000 0.254 246 T C 0.604 175.274 174.700 -0.050 0.000 1.003 246 T CA 0.526 62.587 62.100 -0.065 0.000 0.950 246 T CB 0.463 69.307 68.868 -0.040 0.000 1.090 246 T HN 0.730 nan 8.240 nan 0.000 0.503 247 T N 0.451 114.974 114.554 -0.053 0.000 2.865 247 T HA 0.625 4.976 4.350 0.002 0.000 0.294 247 T C -0.217 174.464 174.700 -0.032 0.000 1.119 247 T CA -0.328 61.754 62.100 -0.031 0.000 1.007 247 T CB 1.527 70.386 68.868 -0.015 0.000 1.225 247 T HN 0.385 nan 8.240 nan 0.000 0.515 248 S N 0.761 116.456 115.700 -0.009 0.000 2.573 248 S HA 0.398 4.869 4.470 0.002 0.000 0.297 248 S C 0.161 174.774 174.600 0.021 0.000 1.280 248 S CA -0.217 57.989 58.200 0.010 0.000 1.061 248 S CB -0.187 63.026 63.200 0.022 0.000 0.812 248 S HN 1.149 nan 8.310 nan 0.000 0.500 249 T N 1.906 116.489 114.554 0.049 0.000 2.889 249 T HA 0.365 4.717 4.350 0.002 0.000 0.315 249 T C -1.450 173.355 174.700 0.175 0.000 1.291 249 T CA -0.742 61.413 62.100 0.092 0.000 1.028 249 T CB 1.493 70.409 68.868 0.081 0.000 1.235 249 T HN 0.814 nan 8.240 nan 0.000 0.491 250 Q N 2.308 122.207 119.800 0.165 0.000 2.222 250 Q HA 0.574 4.916 4.340 0.002 0.000 0.252 250 Q C -0.797 175.389 176.000 0.309 0.000 0.926 250 Q CA -0.831 55.071 55.803 0.164 0.000 0.899 250 Q CB 1.365 30.131 28.738 0.047 0.000 1.250 250 Q HN 0.663 nan 8.270 nan 0.000 0.441 251 W N 0.041 121.425 121.300 0.140 0.000 2.936 251 W HA 0.711 5.372 4.660 0.002 0.000 0.338 251 W C -1.373 175.188 176.519 0.071 0.000 1.121 251 W CA -1.187 56.240 57.345 0.138 0.000 1.209 251 W CB 1.212 30.817 29.460 0.242 0.000 1.420 251 W HN 0.590 nan 8.180 nan 0.000 0.516 252 S N 1.635 117.409 115.700 0.123 0.000 2.614 252 S HA 0.707 5.178 4.470 0.002 0.000 0.275 252 S C -1.448 173.194 174.600 0.070 0.000 1.161 252 S CA -0.210 57.963 58.200 -0.045 0.000 0.969 252 S CB 0.999 64.133 63.200 -0.111 0.000 1.059 252 S HN 1.090 nan 8.310 nan 0.000 0.482 253 A N 5.898 128.791 122.820 0.121 0.000 2.842 253 A HA 0.678 4.999 4.320 0.002 0.000 0.339 253 A C -3.031 174.661 177.584 0.179 0.000 1.177 253 A CA -1.533 50.629 52.037 0.208 0.000 0.797 253 A CB 0.324 19.493 19.000 0.282 0.000 1.094 253 A HN 0.566 nan 8.150 nan 0.000 0.474 254 P HA 0.240 nan 4.420 nan 0.000 0.268 254 P C -0.539 176.856 177.300 0.159 0.000 1.204 254 P CA -0.021 63.160 63.100 0.135 0.000 0.768 254 P CB 0.758 32.531 31.700 0.123 0.000 0.842 255 L N 4.362 125.659 121.223 0.124 0.000 2.298 255 L HA 0.431 4.773 4.340 0.002 0.000 0.284 255 L C -0.564 176.358 176.870 0.086 0.000 1.013 255 L CA -0.219 54.675 54.840 0.089 0.000 0.824 255 L CB 0.462 42.541 42.059 0.034 0.000 1.221 255 L HN 0.202 nan 8.230 nan 0.000 0.418 256 N N 4.107 122.858 118.700 0.086 0.000 2.473 256 N HA 0.530 5.272 4.740 0.002 0.000 0.291 256 N C -1.226 174.336 175.510 0.087 0.000 1.083 256 N CA -0.361 52.729 53.050 0.066 0.000 0.951 256 N CB 2.460 40.968 38.487 0.035 0.000 1.164 256 N HN 0.357 nan 8.380 nan 0.000 0.480 257 V N 0.735 120.682 119.914 0.055 0.000 2.531 257 V HA 0.695 4.817 4.120 0.002 0.000 0.301 257 V C -0.414 175.659 176.094 -0.035 0.000 1.034 257 V CA -0.907 61.405 62.300 0.020 0.000 0.865 257 V CB 1.494 33.410 31.823 0.155 0.000 0.995 257 V HN 0.791 nan 8.190 nan 0.000 0.424 258 A N 6.245 129.002 122.820 -0.106 0.000 2.332 258 A HA 0.844 5.166 4.320 0.002 0.000 0.300 258 A C -0.887 176.639 177.584 -0.096 0.000 1.153 258 A CA -0.467 51.521 52.037 -0.082 0.000 0.764 258 A CB 0.712 19.658 19.000 -0.089 0.000 1.174 258 A HN 0.596 nan 8.150 nan 0.000 0.467 259 I N 3.160 123.720 120.570 -0.017 0.000 2.359 259 I HA 0.510 4.682 4.170 0.002 0.000 0.294 259 I C 0.713 176.704 176.117 -0.209 0.000 0.987 259 I CA 0.136 61.362 61.300 -0.122 0.000 1.225 259 I CB 1.054 39.025 38.000 -0.049 0.000 1.366 259 I HN 0.806 nan 8.210 nan 0.000 0.466 260 T N 2.997 117.349 114.554 -0.337 0.000 2.864 260 T HA 0.738 5.090 4.350 0.002 0.000 0.289 260 T C -0.992 173.328 174.700 -0.633 0.000 1.082 260 T CA -0.723 61.181 62.100 -0.326 0.000 1.009 260 T CB 1.933 70.756 68.868 -0.075 0.000 1.234 260 T HN 0.270 nan 8.240 nan 0.000 0.526 261 Y N -1.073 119.207 120.300 -0.032 0.000 2.545 261 Y HA 0.750 5.301 4.550 0.002 0.000 0.348 261 Y C -0.681 175.160 175.900 -0.098 0.000 1.002 261 Y CA -1.074 56.981 58.100 -0.074 0.000 1.039 261 Y CB 1.930 40.376 38.460 -0.024 0.000 1.271 261 Y HN 0.896 nan 8.280 nan 0.000 0.467 262 Y N 0.000 120.210 120.300 -0.151 0.000 2.660 262 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 262 Y CA 0.000 57.975 58.100 -0.208 0.000 1.940 262 Y CB 0.000 38.161 38.460 -0.499 0.000 1.050 262 Y HN 0.000 nan 8.280 nan 0.000 0.758