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 1xql_1_A DATA FIRST_RESID 2 DATA SEQUENCE NDFHRDTWAE VDLDAIYDNV ENLRRLLPDD THIMAVVKAN AYGHGDVQVA DATA SEQUENCE RTALEAGASR LAVAFLDEAL ALREKGIEAP ILVLGASRPA DAALAAQQRI DATA SEQUENCE ALTVFRSDWL EEASALYSGP FPIHFHLXMD TGMGRLGVKD EEETKRIVAL DATA SEQUENCE IERHPHFVLE GLYTHFATAD EVNTDYFSYQ YTRFLHMLEW LPSRPPLVHC DATA SEQUENCE ANSAASLRFP DRTFNMVRFG IAMYGLAPSP GIKPLLPYPL KEAFSLHSRL DATA SEQUENCE VHVKKLQPGE KVSFGATYTA QTEEWIGTIP IGYADGWLRR LQHFHVLVDG DATA SEQUENCE QKAPIVGRIC MDQCMIRLPG PLPVGTKVTL IGRQGDEVIS IDDVARHLET DATA SEQUENCE INYEVPCTIS YRVPRIFFRH KRIMEVRNAI GR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.565 175.510 0.091 0.000 1.280 2 N CA 0.000 53.100 53.050 0.083 0.000 0.885 2 N CB 0.000 38.522 38.487 0.058 0.000 1.341 3 D N 0.611 121.080 120.400 0.115 0.000 2.596 3 D HA 0.647 5.287 4.640 0.001 0.000 0.262 3 D C -1.294 175.098 176.300 0.153 0.000 1.210 3 D CA -0.175 53.865 54.000 0.067 0.000 0.873 3 D CB 2.389 43.152 40.800 -0.062 0.000 1.408 3 D HN 0.047 nan 8.370 nan 0.000 0.441 4 F N -0.945 118.839 119.950 -0.278 0.000 2.613 4 F HA 0.541 5.068 4.527 0.001 0.000 0.310 4 F C -0.550 174.948 175.800 -0.502 0.000 1.085 4 F CA -0.772 57.098 58.000 -0.218 0.000 0.945 4 F CB 1.214 40.161 39.000 -0.089 0.000 1.298 4 F HN 0.222 nan 8.300 nan 0.000 0.455 5 H N -0.129 118.980 119.070 0.065 0.000 2.510 5 H HA 0.429 4.985 4.556 0.001 0.000 0.266 5 H C -0.482 174.866 175.328 0.033 0.000 1.146 5 H CA -0.295 55.731 56.048 -0.036 0.000 0.993 5 H CB 0.468 30.216 29.762 -0.023 0.000 1.727 5 H HN 0.556 nan 8.280 nan 0.000 0.590 6 R N 0.546 121.161 120.500 0.193 0.000 2.621 6 R HA 0.172 4.513 4.340 0.001 0.000 0.284 6 R C -1.132 175.342 176.300 0.291 0.000 0.998 6 R CA -0.696 55.521 56.100 0.195 0.000 0.895 6 R CB 1.177 31.586 30.300 0.181 0.000 1.195 6 R HN 0.101 nan 8.270 nan 0.000 0.450 7 D N 2.772 123.311 120.400 0.232 0.000 2.982 7 D HA 0.110 4.750 4.640 0.001 0.000 0.238 7 D C -0.836 175.754 176.300 0.482 0.000 1.168 7 D CA 0.658 54.872 54.000 0.356 0.000 0.947 7 D CB 0.568 41.512 40.800 0.239 0.000 1.147 7 D HN 0.331 nan 8.370 nan 0.000 0.450 8 T N 0.800 115.654 114.554 0.500 0.000 2.991 8 T HA 0.501 4.851 4.350 0.001 0.000 0.303 8 T C -0.906 173.966 174.700 0.286 0.000 1.015 8 T CA -0.887 61.362 62.100 0.248 0.000 1.007 8 T CB 1.240 70.131 68.868 0.039 0.000 1.034 8 T HN 0.326 nan 8.240 nan 0.000 0.446 9 W N 1.866 123.080 121.300 -0.144 0.000 3.146 9 W HA 0.834 5.494 4.660 0.001 0.000 0.319 9 W C -1.708 174.659 176.519 -0.253 0.000 1.258 9 W CA -1.397 55.770 57.345 -0.296 0.000 1.189 9 W CB 0.652 29.849 29.460 -0.437 0.000 1.412 9 W HN 0.762 nan 8.180 nan 0.000 0.567 10 A N 1.490 124.145 122.820 -0.275 0.000 2.340 10 A HA 0.768 5.089 4.320 0.001 0.000 0.331 10 A C -0.983 176.398 177.584 -0.339 0.000 1.140 10 A CA -0.805 50.913 52.037 -0.532 0.000 0.801 10 A CB 1.298 19.897 19.000 -0.668 0.000 1.234 10 A HN 0.679 nan 8.150 nan 0.000 0.469 11 E N 0.548 120.526 120.200 -0.371 0.000 2.199 11 E HA 0.523 4.873 4.350 0.001 0.000 0.269 11 E C -1.436 175.031 176.600 -0.222 0.000 0.899 11 E CA -0.679 55.683 56.400 -0.064 0.000 0.772 11 E CB 2.311 32.139 29.700 0.214 0.000 1.155 11 E HN 0.331 nan 8.360 nan 0.000 0.408 12 V N 2.912 122.769 119.914 -0.095 0.000 2.378 12 V HA 0.106 4.226 4.120 0.001 0.000 0.288 12 V C -0.559 175.690 176.094 0.258 0.000 1.016 12 V CA -0.793 61.538 62.300 0.052 0.000 0.840 12 V CB 1.554 33.394 31.823 0.028 0.000 0.994 12 V HN 0.638 nan 8.190 nan 0.000 0.431 13 D N 4.510 125.049 120.400 0.232 0.000 2.393 13 D HA 0.238 4.879 4.640 0.001 0.000 0.232 13 D C 0.953 177.392 176.300 0.232 0.000 1.192 13 D CA -0.044 54.086 54.000 0.218 0.000 0.882 13 D CB 1.199 42.065 40.800 0.109 0.000 1.038 13 D HN 0.460 nan 8.370 nan 0.000 0.499 14 L N 2.527 123.901 121.223 0.251 0.000 2.376 14 L HA -0.065 4.276 4.340 0.001 0.000 0.219 14 L C 1.443 178.394 176.870 0.135 0.000 1.133 14 L CA 0.476 55.434 54.840 0.197 0.000 0.816 14 L CB 0.023 42.187 42.059 0.174 0.000 0.933 14 L HN 0.299 nan 8.230 nan 0.000 0.449 15 D N 0.495 120.956 120.400 0.101 0.000 2.183 15 D HA -0.102 4.539 4.640 0.001 0.000 0.203 15 D C 2.242 178.625 176.300 0.138 0.000 0.969 15 D CA 1.304 55.350 54.000 0.077 0.000 0.842 15 D CB 0.171 40.993 40.800 0.037 0.000 0.957 15 D HN 0.300 nan 8.370 nan 0.000 0.484 16 A N 0.992 123.887 122.820 0.125 0.000 1.873 16 A HA -0.111 4.210 4.320 0.001 0.000 0.215 16 A C 2.353 180.003 177.584 0.109 0.000 1.186 16 A CA 0.748 52.855 52.037 0.117 0.000 0.616 16 A CB -0.682 18.388 19.000 0.116 0.000 0.823 16 A HN 0.149 nan 8.150 nan 0.000 0.442 17 I N -1.975 118.658 120.570 0.105 0.000 2.226 17 I HA -0.275 3.895 4.170 0.001 0.000 0.245 17 I C 2.461 178.602 176.117 0.042 0.000 1.100 17 I CA 1.789 63.111 61.300 0.037 0.000 1.374 17 I CB -0.400 37.619 38.000 0.032 0.000 1.057 17 I HN 0.550 nan 8.210 nan 0.000 0.413 18 Y N 2.071 122.369 120.300 -0.003 0.000 2.097 18 Y HA -0.341 4.209 4.550 0.001 0.000 0.282 18 Y C 2.281 178.170 175.900 -0.018 0.000 1.152 18 Y CA 2.011 60.102 58.100 -0.015 0.000 1.136 18 Y CB -0.286 38.162 38.460 -0.020 0.000 0.975 18 Y HN 0.192 nan 8.280 nan 0.000 0.498 19 D N -0.115 120.372 120.400 0.145 0.000 2.123 19 D HA -0.196 4.445 4.640 0.001 0.000 0.196 19 D C 1.744 178.009 176.300 -0.059 0.000 0.992 19 D CA 1.378 55.406 54.000 0.047 0.000 0.833 19 D CB -0.455 40.405 40.800 0.100 0.000 0.954 19 D HN 0.438 nan 8.370 nan 0.000 0.455 20 N N 0.226 118.941 118.700 0.027 0.000 2.166 20 N HA -0.101 4.640 4.740 0.001 0.000 0.186 20 N C 1.976 177.542 175.510 0.093 0.000 1.019 20 N CA 0.510 53.644 53.050 0.140 0.000 0.856 20 N CB -0.231 38.356 38.487 0.166 0.000 0.993 20 N HN 0.132 nan 8.380 nan 0.000 0.426 21 V N 1.127 121.012 119.914 -0.049 0.000 2.446 21 V HA -0.087 4.034 4.120 0.001 0.000 0.244 21 V C 2.321 178.222 176.094 -0.323 0.000 1.039 21 V CA 1.113 63.316 62.300 -0.161 0.000 1.045 21 V CB -0.412 31.310 31.823 -0.168 0.000 0.681 21 V HN 0.298 nan 8.190 nan 0.000 0.459 22 E N 0.616 120.565 120.200 -0.417 0.000 2.077 22 E HA -0.256 4.094 4.350 0.001 0.000 0.193 22 E C 2.031 178.422 176.600 -0.349 0.000 0.989 22 E CA 1.374 57.532 56.400 -0.402 0.000 0.800 22 E CB -0.068 29.373 29.700 -0.431 0.000 0.746 22 E HN 0.548 nan 8.360 nan 0.000 0.452 23 N N 0.682 119.111 118.700 -0.453 0.000 2.223 23 N HA -0.158 4.582 4.740 0.001 0.000 0.185 23 N C 1.856 177.010 175.510 -0.592 0.000 1.016 23 N CA 0.633 53.261 53.050 -0.702 0.000 0.863 23 N CB -0.187 37.426 38.487 -1.457 0.000 0.983 23 N HN 0.218 nan 8.380 nan 0.000 0.429 24 L N 1.348 122.318 121.223 -0.422 0.000 2.109 24 L HA -0.002 4.338 4.340 0.001 0.000 0.207 24 L C 2.319 179.039 176.870 -0.249 0.000 1.086 24 L CA 1.391 56.060 54.840 -0.285 0.000 0.760 24 L CB -0.455 41.241 42.059 -0.604 0.000 0.910 24 L HN -0.108 nan 8.230 nan 0.000 0.437 25 R N 0.090 120.435 120.500 -0.258 0.000 2.105 25 R HA -0.145 4.195 4.340 0.001 0.000 0.239 25 R C 2.320 178.537 176.300 -0.137 0.000 1.135 25 R CA 1.783 57.773 56.100 -0.183 0.000 0.967 25 R CB -0.335 29.859 30.300 -0.177 0.000 0.861 25 R HN 0.371 nan 8.270 nan 0.000 0.442 26 R N -0.692 119.717 120.500 -0.152 0.000 2.153 26 R HA 0.007 4.347 4.340 0.001 0.000 0.218 26 R C 2.038 178.289 176.300 -0.081 0.000 1.072 26 R CA 0.973 57.008 56.100 -0.109 0.000 0.990 26 R CB -0.334 29.893 30.300 -0.121 0.000 0.889 26 R HN 0.171 nan 8.270 nan 0.000 0.452 27 L N 0.826 122.000 121.223 -0.082 0.000 2.109 27 L HA 0.042 4.382 4.340 0.001 0.000 0.207 27 L C 0.459 177.313 176.870 -0.026 0.000 1.086 27 L CA 1.415 56.239 54.840 -0.026 0.000 0.760 27 L CB -0.023 42.059 42.059 0.038 0.000 0.910 27 L HN -0.020 nan 8.230 nan 0.000 0.437 28 L N 0.477 121.671 121.223 -0.048 0.000 2.418 28 L HA 0.298 4.639 4.340 0.001 0.000 0.265 28 L C -1.861 174.987 176.870 -0.037 0.000 1.143 28 L CA -2.082 52.736 54.840 -0.037 0.000 0.809 28 L CB -0.175 41.853 42.059 -0.052 0.000 1.124 28 L HN -0.059 nan 8.230 nan 0.000 0.456 29 P HA 0.005 nan 4.420 nan 0.000 0.267 29 P C -0.378 176.893 177.300 -0.048 0.000 1.200 29 P CA -0.033 63.049 63.100 -0.031 0.000 0.772 29 P CB 0.490 32.175 31.700 -0.024 0.000 0.855 30 D N 0.595 120.968 120.400 -0.044 0.000 2.228 30 D HA -0.176 4.464 4.640 0.001 0.000 0.203 30 D C 0.935 177.189 176.300 -0.076 0.000 0.988 30 D CA 1.387 55.358 54.000 -0.048 0.000 0.864 30 D CB -0.334 40.448 40.800 -0.031 0.000 0.928 30 D HN 0.540 nan 8.370 nan 0.000 0.469 31 D N -0.396 119.950 120.400 -0.090 0.000 2.395 31 D HA -0.017 4.624 4.640 0.001 0.000 0.226 31 D C -0.343 175.798 176.300 -0.264 0.000 1.146 31 D CA 0.035 53.944 54.000 -0.151 0.000 0.830 31 D CB -0.075 40.675 40.800 -0.084 0.000 0.958 31 D HN -0.106 nan 8.370 nan 0.000 0.501 32 T N 1.213 115.633 114.554 -0.223 0.000 2.791 32 T HA 0.179 4.529 4.350 0.001 0.000 0.288 32 T C -0.271 174.311 174.700 -0.197 0.000 0.999 32 T CA -0.578 61.406 62.100 -0.194 0.000 0.952 32 T CB 1.194 70.034 68.868 -0.047 0.000 0.938 32 T HN 0.135 nan 8.240 nan 0.000 0.444 33 H N 2.343 121.424 119.070 0.018 0.000 2.607 33 H HA 0.399 4.955 4.556 0.001 0.000 0.367 33 H C 0.124 175.438 175.328 -0.024 0.000 1.181 33 H CA -0.529 55.512 56.048 -0.011 0.000 1.402 33 H CB 0.930 30.683 29.762 -0.014 0.000 1.474 33 H HN 0.473 nan 8.280 nan 0.000 0.596 34 I N 2.702 123.324 120.570 0.086 0.000 2.362 34 I HA 0.170 4.340 4.170 0.001 0.000 0.289 34 I C 0.250 176.372 176.117 0.008 0.000 0.994 34 I CA -0.313 60.993 61.300 0.011 0.000 1.158 34 I CB 1.222 39.181 38.000 -0.069 0.000 1.315 34 I HN 0.271 nan 8.210 nan 0.000 0.451 35 M N 6.731 126.339 119.600 0.013 0.000 2.061 35 M HA 0.586 5.067 4.480 0.001 0.000 0.346 35 M C -0.472 175.845 176.300 0.028 0.000 1.112 35 M CA -0.424 54.863 55.300 -0.021 0.000 1.021 35 M CB 1.080 33.630 32.600 -0.083 0.000 1.530 35 M HN 0.677 nan 8.290 nan 0.000 0.437 36 A N 5.099 127.926 122.820 0.011 0.000 2.362 36 A HA 0.527 4.847 4.320 0.001 0.000 0.276 36 A C -0.514 177.073 177.584 0.004 0.000 1.153 36 A CA -0.587 51.464 52.037 0.022 0.000 0.813 36 A CB 0.329 19.320 19.000 -0.014 0.000 1.081 36 A HN 0.693 nan 8.150 nan 0.000 0.507 37 V N 4.234 124.155 119.914 0.012 0.000 2.389 37 V HA 0.248 4.369 4.120 0.001 0.000 0.264 37 V C 0.754 176.895 176.094 0.078 0.000 1.049 37 V CA 0.256 62.591 62.300 0.057 0.000 0.932 37 V CB 0.852 32.750 31.823 0.124 0.000 1.011 37 V HN 0.964 nan 8.190 nan 0.000 0.475 38 V N 2.480 122.459 119.914 0.108 0.000 2.915 38 V HA 0.331 4.452 4.120 0.001 0.000 0.364 38 V C 0.609 176.809 176.094 0.176 0.000 1.354 38 V CA -0.749 61.647 62.300 0.160 0.000 1.213 38 V CB -0.562 31.318 31.823 0.094 0.000 1.268 38 V HN 0.825 nan 8.190 nan 0.000 0.557 39 K N 0.833 121.362 120.400 0.215 0.000 2.230 39 K HA 0.656 4.976 4.320 0.001 0.000 0.253 39 K C 0.720 177.411 176.600 0.151 0.000 1.008 39 K CA 0.207 56.567 56.287 0.123 0.000 0.910 39 K CB 0.601 33.162 32.500 0.101 0.000 0.994 39 K HN 1.252 nan 8.250 nan 0.000 0.495 40 A N 1.465 124.319 122.820 0.057 0.000 2.800 40 A HA -0.231 4.089 4.320 0.001 0.000 0.292 40 A C 0.342 177.985 177.584 0.099 0.000 1.474 40 A CA 0.927 53.001 52.037 0.061 0.000 0.744 40 A CB -2.475 16.521 19.000 -0.007 0.000 1.044 40 A HN 1.058 nan 8.150 nan 0.000 0.489 41 N N -2.248 116.507 118.700 0.093 0.000 2.725 41 N HA 0.068 4.808 4.740 0.001 0.000 0.251 41 N C 0.434 176.058 175.510 0.190 0.000 1.031 41 N CA 2.389 55.515 53.050 0.126 0.000 0.720 41 N CB -1.587 36.980 38.487 0.133 0.000 0.930 41 N HN 2.397 nan 8.380 nan 0.000 0.543 42 A N 0.365 123.314 122.820 0.215 0.000 2.578 42 A HA -0.203 4.118 4.320 0.001 0.000 0.298 42 A C 0.608 178.288 177.584 0.159 0.000 1.472 42 A CA 1.159 53.361 52.037 0.276 0.000 0.734 42 A CB -2.333 16.861 19.000 0.323 0.000 1.091 42 A HN 1.292 nan 8.150 nan 0.000 0.426 43 Y N -2.731 117.476 120.300 -0.154 0.000 3.305 43 Y HA -0.143 4.407 4.550 0.000 0.000 0.212 43 Y C 1.965 177.802 175.900 -0.105 0.000 1.248 43 Y CA 1.933 59.870 58.100 -0.272 0.000 1.359 43 Y CB -1.831 36.157 38.460 -0.786 0.000 1.407 43 Y HN 2.424 nan 8.280 nan 0.000 0.572 44 G N -1.690 107.186 108.800 0.128 0.000 2.162 44 G HA2 -0.411 3.550 3.960 0.001 0.000 0.260 44 G HA3 -0.411 3.550 3.960 0.001 0.000 0.260 44 G C 0.609 175.597 174.900 0.147 0.000 0.976 44 G CA 0.716 45.859 45.100 0.073 0.000 0.655 44 G HN 0.637 nan 8.290 nan 0.000 0.533 45 H N -0.113 119.051 119.070 0.156 0.000 2.595 45 H HA 0.459 5.015 4.556 0.001 0.000 0.265 45 H C 1.578 177.175 175.328 0.447 0.000 0.953 45 H CA 1.427 57.680 56.048 0.342 0.000 1.197 45 H CB 0.838 30.826 29.762 0.378 0.000 1.438 45 H HN 1.429 nan 8.280 nan 0.000 0.531 46 G N 1.465 110.544 108.800 0.465 0.000 3.152 46 G HA2 -0.162 3.799 3.960 0.001 0.000 0.666 46 G HA3 -0.162 3.799 3.960 0.001 0.000 0.666 46 G C 0.250 175.294 174.900 0.240 0.000 1.205 46 G CA -0.032 45.320 45.100 0.420 0.000 1.178 46 G HN 0.298 nan 8.290 nan 0.000 0.510 47 D N 1.484 121.981 120.400 0.161 0.000 2.108 47 D HA -0.198 4.442 4.640 0.001 0.000 0.190 47 D C 2.312 178.634 176.300 0.037 0.000 0.995 47 D CA 2.049 56.108 54.000 0.097 0.000 0.834 47 D CB -0.526 40.310 40.800 0.060 0.000 0.967 47 D HN 0.991 nan 8.370 nan 0.000 0.446 48 V N 0.155 120.064 119.914 -0.009 0.000 2.427 48 V HA -0.259 3.862 4.120 0.001 0.000 0.248 48 V C 2.364 178.400 176.094 -0.098 0.000 1.051 48 V CA 2.128 64.397 62.300 -0.052 0.000 1.048 48 V CB -0.476 31.310 31.823 -0.063 0.000 0.666 48 V HN 0.072 nan 8.190 nan 0.000 0.456 49 Q N -0.190 119.494 119.800 -0.193 0.000 2.050 49 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 49 Q C 2.139 178.084 176.000 -0.091 0.000 0.980 49 Q CA 2.337 57.961 55.803 -0.297 0.000 0.840 49 Q CB -0.689 27.533 28.738 -0.861 0.000 0.898 49 Q HN 0.571 nan 8.270 nan 0.000 0.424 50 V N 0.555 120.482 119.914 0.021 0.000 2.358 50 V HA -0.233 3.888 4.120 0.001 0.000 0.246 50 V C 2.126 178.227 176.094 0.012 0.000 1.047 50 V CA 1.589 63.931 62.300 0.070 0.000 1.035 50 V CB -1.113 30.807 31.823 0.163 0.000 0.658 50 V HN 0.424 nan 8.190 nan 0.000 0.452 51 A N 0.186 123.008 122.820 0.004 0.000 1.883 51 A HA -0.254 4.067 4.320 0.001 0.000 0.217 51 A C 2.377 179.949 177.584 -0.019 0.000 1.186 51 A CA 1.997 54.026 52.037 -0.013 0.000 0.624 51 A CB -0.537 18.454 19.000 -0.016 0.000 0.822 51 A HN 0.498 nan 8.150 nan 0.000 0.444 52 R N -1.052 119.433 120.500 -0.025 0.000 2.091 52 R HA -0.101 4.239 4.340 0.001 0.000 0.238 52 R C 2.279 178.585 176.300 0.009 0.000 1.136 52 R CA 1.853 57.942 56.100 -0.018 0.000 0.959 52 R CB -0.801 29.478 30.300 -0.035 0.000 0.856 52 R HN 0.563 nan 8.270 nan 0.000 0.437 53 T N 0.836 115.401 114.554 0.019 0.000 2.777 53 T HA -0.097 4.254 4.350 0.001 0.000 0.266 53 T C 1.958 176.691 174.700 0.055 0.000 1.040 53 T CA 1.324 63.468 62.100 0.072 0.000 1.141 53 T CB -0.198 68.719 68.868 0.082 0.000 0.868 53 T HN 0.369 nan 8.240 nan 0.000 0.444 54 A N 1.298 124.115 122.820 -0.005 0.000 1.902 54 A HA 0.029 4.349 4.320 0.001 0.000 0.217 54 A C 2.286 179.843 177.584 -0.046 0.000 1.181 54 A CA 1.142 53.150 52.037 -0.048 0.000 0.623 54 A CB -0.826 18.142 19.000 -0.054 0.000 0.818 54 A HN 0.476 nan 8.150 nan 0.000 0.443 55 L N -0.884 120.327 121.223 -0.021 0.000 2.093 55 L HA -0.178 4.162 4.340 0.001 0.000 0.208 55 L C 2.546 179.420 176.870 0.005 0.000 1.085 55 L CA 1.441 56.271 54.840 -0.018 0.000 0.755 55 L CB -0.552 41.497 42.059 -0.016 0.000 0.904 55 L HN 0.466 nan 8.230 nan 0.000 0.435 56 E N 0.199 120.429 120.200 0.050 0.000 2.106 56 E HA -0.176 4.175 4.350 0.001 0.000 0.192 56 E C 2.150 178.838 176.600 0.147 0.000 0.984 56 E CA 1.077 57.554 56.400 0.130 0.000 0.806 56 E CB -0.072 29.758 29.700 0.216 0.000 0.750 56 E HN 0.481 nan 8.360 nan 0.000 0.458 57 A N -0.284 122.513 122.820 -0.038 0.000 2.206 57 A HA 0.183 4.504 4.320 0.001 0.000 0.211 57 A C 1.676 179.104 177.584 -0.259 0.000 1.158 57 A CA 1.144 52.922 52.037 -0.431 0.000 0.761 57 A CB 0.124 18.650 19.000 -0.789 0.000 0.801 57 A HN 0.379 nan 8.150 nan 0.000 0.473 58 G N -2.530 106.194 108.800 -0.127 0.000 2.551 58 G HA2 0.245 4.205 3.960 0.001 0.000 0.186 58 G HA3 0.245 4.205 3.960 0.001 0.000 0.186 58 G C 0.444 175.300 174.900 -0.072 0.000 1.002 58 G CA -0.004 45.038 45.100 -0.097 0.000 0.723 58 G HN 1.306 nan 8.290 nan 0.000 0.481 59 A N 0.757 123.531 122.820 -0.078 0.000 2.425 59 A HA 0.666 4.986 4.320 0.001 0.000 0.242 59 A C 1.476 179.035 177.584 -0.042 0.000 1.077 59 A CA 1.385 53.390 52.037 -0.054 0.000 0.781 59 A CB 0.527 19.499 19.000 -0.048 0.000 1.020 59 A HN 1.562 nan 8.150 nan 0.000 0.494 60 S N 0.706 116.381 115.700 -0.043 0.000 2.604 60 S HA 0.335 4.805 4.470 0.001 0.000 0.235 60 S C 0.591 175.136 174.600 -0.092 0.000 1.043 60 S CA -0.324 57.835 58.200 -0.068 0.000 0.997 60 S CB 0.251 63.396 63.200 -0.092 0.000 0.956 60 S HN 0.746 nan 8.310 nan 0.000 0.535 61 R N -0.228 120.221 120.500 -0.085 0.000 2.817 61 R HA 0.760 5.100 4.340 0.001 0.000 0.268 61 R C -1.721 174.530 176.300 -0.082 0.000 1.027 61 R CA -0.786 55.254 56.100 -0.100 0.000 0.928 61 R CB 1.471 31.692 30.300 -0.131 0.000 1.228 61 R HN 0.124 nan 8.270 nan 0.000 0.469 62 L N 0.236 121.405 121.223 -0.091 0.000 2.350 62 L HA 0.877 5.217 4.340 0.001 0.000 0.260 62 L C -0.859 175.957 176.870 -0.089 0.000 1.015 62 L CA -1.083 53.714 54.840 -0.071 0.000 0.821 62 L CB 2.260 44.285 42.059 -0.057 0.000 1.370 62 L HN 0.719 nan 8.230 nan 0.000 0.416 63 A N 1.118 123.902 122.820 -0.060 0.000 2.414 63 A HA 0.890 5.210 4.320 0.001 0.000 0.306 63 A C -0.878 176.690 177.584 -0.026 0.000 1.054 63 A CA -0.560 51.438 52.037 -0.066 0.000 0.724 63 A CB 1.939 20.902 19.000 -0.061 0.000 1.267 63 A HN 0.573 nan 8.150 nan 0.000 0.418 64 V N -1.566 118.323 119.914 -0.042 0.000 3.158 64 V HA 0.907 5.027 4.120 0.001 0.000 0.311 64 V C 0.812 176.889 176.094 -0.029 0.000 1.181 64 V CA -0.030 62.241 62.300 -0.049 0.000 1.054 64 V CB 1.180 32.932 31.823 -0.118 0.000 1.085 64 V HN 1.558 nan 8.190 nan 0.000 0.446 65 A N 0.825 123.621 122.820 -0.041 0.000 1.903 65 A HA 0.577 4.897 4.320 0.001 0.000 0.213 65 A C 0.685 178.400 177.584 0.219 0.000 1.185 65 A CA 1.610 53.706 52.037 0.098 0.000 0.628 65 A CB -0.413 18.714 19.000 0.212 0.000 0.830 65 A HN 1.521 nan 8.150 nan 0.000 0.446 66 F N -5.538 114.428 119.950 0.025 0.000 2.664 66 F HA 0.621 5.148 4.527 0.000 0.000 0.317 66 F C 0.296 176.113 175.800 0.029 0.000 1.108 66 F CA -1.273 56.746 58.000 0.032 0.000 0.957 66 F CB 0.404 39.425 39.000 0.035 0.000 1.365 66 F HN -0.100 nan 8.300 nan 0.000 0.475 67 L N 1.575 122.932 121.223 0.224 0.000 2.043 67 L HA -0.149 4.191 4.340 0.001 0.000 0.212 67 L C 1.450 178.336 176.870 0.027 0.000 1.075 67 L CA 2.290 57.191 54.840 0.102 0.000 0.752 67 L CB -1.145 40.997 42.059 0.139 0.000 0.891 67 L HN 0.805 nan 8.230 nan 0.000 0.432 68 D N -0.814 119.650 120.400 0.107 0.000 2.123 68 D HA -0.215 4.425 4.640 0.001 0.000 0.196 68 D C 2.032 178.246 176.300 -0.145 0.000 0.992 68 D CA 1.632 55.653 54.000 0.035 0.000 0.833 68 D CB -0.107 40.823 40.800 0.217 0.000 0.954 68 D HN 0.524 nan 8.370 nan 0.000 0.455 69 E N 0.252 120.203 120.200 -0.414 0.000 2.106 69 E HA -0.124 4.226 4.350 0.001 0.000 0.192 69 E C 2.133 178.623 176.600 -0.183 0.000 0.984 69 E CA 0.898 57.088 56.400 -0.350 0.000 0.806 69 E CB -0.089 29.297 29.700 -0.524 0.000 0.750 69 E HN 0.296 nan 8.360 nan 0.000 0.458 70 A N 1.213 123.941 122.820 -0.154 0.000 1.898 70 A HA -0.117 4.203 4.320 0.001 0.000 0.216 70 A C 2.189 179.731 177.584 -0.069 0.000 1.181 70 A CA 0.855 52.835 52.037 -0.095 0.000 0.620 70 A CB -0.555 18.399 19.000 -0.076 0.000 0.819 70 A HN 0.112 nan 8.150 nan 0.000 0.442 71 L N -0.670 120.520 121.223 -0.055 0.000 2.083 71 L HA -0.199 4.141 4.340 0.001 0.000 0.209 71 L C 3.071 179.921 176.870 -0.034 0.000 1.083 71 L CA 1.021 55.840 54.840 -0.036 0.000 0.752 71 L CB -0.572 41.479 42.059 -0.014 0.000 0.899 71 L HN 0.440 nan 8.230 nan 0.000 0.433 72 A N 0.119 122.915 122.820 -0.039 0.000 1.933 72 A HA -0.161 4.160 4.320 0.001 0.000 0.218 72 A C 2.264 179.830 177.584 -0.029 0.000 1.175 72 A CA 1.391 53.411 52.037 -0.028 0.000 0.628 72 A CB -0.630 18.352 19.000 -0.029 0.000 0.814 72 A HN 0.362 nan 8.150 nan 0.000 0.444 73 L N -1.198 120.000 121.223 -0.041 0.000 2.093 73 L HA -0.144 4.196 4.340 0.001 0.000 0.208 73 L C 2.853 179.700 176.870 -0.038 0.000 1.085 73 L CA 0.875 55.691 54.840 -0.039 0.000 0.755 73 L CB -0.406 41.625 42.059 -0.046 0.000 0.904 73 L HN 0.292 nan 8.230 nan 0.000 0.435 74 R N 0.274 120.749 120.500 -0.042 0.000 2.092 74 R HA -0.134 4.207 4.340 0.001 0.000 0.231 74 R C 1.985 178.266 176.300 -0.032 0.000 1.119 74 R CA 1.141 57.216 56.100 -0.042 0.000 0.970 74 R CB -0.358 29.914 30.300 -0.048 0.000 0.864 74 R HN 0.499 nan 8.270 nan 0.000 0.440 75 E N 0.434 120.618 120.200 -0.026 0.000 2.204 75 E HA -0.123 4.227 4.350 0.001 0.000 0.194 75 E C 1.199 177.789 176.600 -0.016 0.000 0.989 75 E CA 0.838 57.227 56.400 -0.017 0.000 0.824 75 E CB 0.094 29.788 29.700 -0.010 0.000 0.756 75 E HN 0.254 nan 8.360 nan 0.000 0.477 76 K N -0.610 119.779 120.400 -0.019 0.000 2.417 76 K HA 0.095 4.415 4.320 0.001 0.000 0.196 76 K C 0.793 177.379 176.600 -0.025 0.000 1.023 76 K CA 0.420 56.695 56.287 -0.020 0.000 1.122 76 K CB 0.875 33.362 32.500 -0.022 0.000 0.850 76 K HN 0.202 nan 8.250 nan 0.000 0.521 77 G N 1.237 110.022 108.800 -0.025 0.000 2.176 77 G HA2 -0.193 3.767 3.960 0.001 0.000 0.232 77 G HA3 -0.193 3.767 3.960 0.001 0.000 0.232 77 G C 0.067 174.949 174.900 -0.031 0.000 0.986 77 G CA -0.544 44.541 45.100 -0.026 0.000 0.643 77 G HN 0.142 nan 8.290 nan 0.000 0.522 78 I N 1.423 121.972 120.570 -0.035 0.000 2.471 78 I HA 0.230 4.400 4.170 0.001 0.000 0.286 78 I C 1.146 177.237 176.117 -0.043 0.000 1.079 78 I CA 0.362 61.639 61.300 -0.039 0.000 1.398 78 I CB 0.901 38.876 38.000 -0.041 0.000 1.403 78 I HN 0.301 nan 8.210 nan 0.000 0.530 79 E N 3.827 124.001 120.200 -0.043 0.000 2.511 79 E HA 0.217 4.568 4.350 0.001 0.000 0.209 79 E C 0.592 177.157 176.600 -0.057 0.000 0.986 79 E CA -0.210 56.161 56.400 -0.048 0.000 0.974 79 E CB 0.794 30.470 29.700 -0.039 0.000 1.030 79 E HN 0.744 nan 8.360 nan 0.000 0.490 80 A N 2.849 125.634 122.820 -0.058 0.000 2.406 80 A HA 0.257 4.577 4.320 0.001 0.000 0.243 80 A C -2.284 175.249 177.584 -0.085 0.000 1.082 80 A CA -0.991 51.005 52.037 -0.069 0.000 0.786 80 A CB -0.227 18.734 19.000 -0.064 0.000 1.029 80 A HN -0.136 nan 8.150 nan 0.000 0.495 81 P HA 0.297 nan 4.420 nan 0.000 0.267 81 P C -0.874 176.356 177.300 -0.118 0.000 1.200 81 P CA 0.540 63.567 63.100 -0.123 0.000 0.772 81 P CB 0.348 31.962 31.700 -0.144 0.000 0.855 82 I N 2.428 122.926 120.570 -0.121 0.000 2.533 82 I HA 0.349 4.519 4.170 0.001 0.000 0.290 82 I C -0.781 175.253 176.117 -0.138 0.000 1.056 82 I CA -1.033 60.196 61.300 -0.117 0.000 1.057 82 I CB 2.026 39.970 38.000 -0.094 0.000 1.240 82 I HN 0.136 nan 8.210 nan 0.000 0.423 83 L N 7.570 128.692 121.223 -0.169 0.000 2.322 83 L HA 0.570 4.911 4.340 0.001 0.000 0.281 83 L C -0.870 175.922 176.870 -0.131 0.000 1.014 83 L CA -0.427 54.287 54.840 -0.210 0.000 0.815 83 L CB 1.802 43.623 42.059 -0.397 0.000 1.247 83 L HN 0.312 nan 8.230 nan 0.000 0.421 84 V N 7.117 126.985 119.914 -0.075 0.000 2.408 84 V HA 0.149 4.269 4.120 0.001 0.000 0.267 84 V C 1.268 177.377 176.094 0.025 0.000 1.047 84 V CA -0.134 62.158 62.300 -0.013 0.000 0.937 84 V CB 1.064 32.903 31.823 0.027 0.000 0.999 84 V HN 0.841 nan 8.190 nan 0.000 0.472 85 L N 4.146 125.392 121.223 0.038 0.000 2.240 85 L HA 0.180 4.520 4.340 0.001 0.000 0.211 85 L C 1.609 178.559 176.870 0.134 0.000 1.106 85 L CA 1.032 55.931 54.840 0.097 0.000 0.793 85 L CB -0.309 41.786 42.059 0.059 0.000 0.927 85 L HN 0.773 nan 8.230 nan 0.000 0.446 86 G N -0.683 108.191 108.800 0.124 0.000 2.583 86 G HA2 0.602 4.562 3.960 0.001 0.000 0.280 86 G HA3 0.602 4.562 3.960 0.001 0.000 0.280 86 G C -0.538 174.468 174.900 0.176 0.000 1.376 86 G CA -0.020 45.157 45.100 0.129 0.000 1.043 86 G HN 0.169 nan 8.290 nan 0.000 0.538 87 A N -0.786 122.153 122.820 0.197 0.000 2.332 87 A HA 0.660 4.981 4.320 0.001 0.000 0.258 87 A C 0.596 178.287 177.584 0.177 0.000 1.087 87 A CA 0.501 52.673 52.037 0.225 0.000 0.802 87 A CB 0.314 19.485 19.000 0.286 0.000 1.042 87 A HN 1.763 nan 8.150 nan 0.000 0.489 88 S N 0.581 116.393 115.700 0.186 0.000 2.685 88 S HA 0.715 5.186 4.470 0.001 0.000 0.282 88 S C -0.699 174.177 174.600 0.460 0.000 1.159 88 S CA -1.052 57.312 58.200 0.274 0.000 0.833 88 S CB 1.139 64.493 63.200 0.257 0.000 1.151 88 S HN 0.724 nan 8.310 nan 0.000 0.485 89 R N 0.589 121.294 120.500 0.341 0.000 2.349 89 R HA 0.377 4.717 4.340 0.001 0.000 0.299 89 R C -2.059 174.328 176.300 0.145 0.000 1.027 89 R CA -2.078 54.165 56.100 0.239 0.000 0.958 89 R CB 0.410 30.776 30.300 0.110 0.000 1.047 89 R HN 0.431 nan 8.270 nan 0.000 0.468 90 P HA -0.179 nan 4.420 nan 0.000 0.218 90 P C 0.768 177.901 177.300 -0.277 0.000 1.148 90 P CA 1.213 63.865 63.100 -0.746 0.000 0.822 90 P CB 0.244 31.378 31.700 -0.943 0.000 0.784 91 A N -0.595 122.149 122.820 -0.127 0.000 2.119 91 A HA -0.132 4.188 4.320 0.001 0.000 0.217 91 A C 1.570 179.158 177.584 0.007 0.000 1.153 91 A CA 1.443 53.456 52.037 -0.039 0.000 0.692 91 A CB -0.873 18.117 19.000 -0.017 0.000 0.799 91 A HN 0.074 nan 8.150 nan 0.000 0.458 92 D N -0.439 119.981 120.400 0.032 0.000 2.339 92 D HA 0.301 4.941 4.640 0.001 0.000 0.217 92 D C 1.853 178.174 176.300 0.035 0.000 1.050 92 D CA 0.749 54.780 54.000 0.053 0.000 0.856 92 D CB 0.151 41.005 40.800 0.089 0.000 0.922 92 D HN 0.388 nan 8.370 nan 0.000 0.518 93 A N 1.193 124.022 122.820 0.015 0.000 1.908 93 A HA -0.153 4.168 4.320 0.001 0.000 0.218 93 A C 2.310 179.737 177.584 -0.262 0.000 1.181 93 A CA 2.002 54.006 52.037 -0.055 0.000 0.627 93 A CB -0.483 18.487 19.000 -0.051 0.000 0.818 93 A HN 0.254 nan 8.150 nan 0.000 0.445 94 A N -0.763 121.917 122.820 -0.233 0.000 1.933 94 A HA -0.005 4.315 4.320 0.001 0.000 0.218 94 A C 2.123 179.668 177.584 -0.066 0.000 1.175 94 A CA 1.720 53.635 52.037 -0.204 0.000 0.628 94 A CB -0.545 18.540 19.000 0.141 0.000 0.814 94 A HN 0.680 nan 8.150 nan 0.000 0.444 95 L N -0.258 120.946 121.223 -0.031 0.000 2.027 95 L HA -0.004 4.336 4.340 0.001 0.000 0.206 95 L C 2.655 179.490 176.870 -0.058 0.000 1.074 95 L CA 2.180 57.008 54.840 -0.020 0.000 0.745 95 L CB -0.887 41.176 42.059 0.006 0.000 0.898 95 L HN 0.323 nan 8.230 nan 0.000 0.433 96 A N -0.491 122.292 122.820 -0.063 0.000 1.933 96 A HA -0.094 4.227 4.320 0.001 0.000 0.218 96 A C 2.442 179.959 177.584 -0.112 0.000 1.175 96 A CA 1.821 53.815 52.037 -0.073 0.000 0.628 96 A CB -1.140 17.829 19.000 -0.051 0.000 0.814 96 A HN 0.579 nan 8.150 nan 0.000 0.444 97 A N -0.765 121.965 122.820 -0.150 0.000 1.877 97 A HA -0.220 4.100 4.320 0.001 0.000 0.216 97 A C 2.189 179.678 177.584 -0.159 0.000 1.186 97 A CA 1.862 53.833 52.037 -0.109 0.000 0.620 97 A CB -0.615 18.302 19.000 -0.138 0.000 0.822 97 A HN 0.634 nan 8.150 nan 0.000 0.443 98 Q N -1.200 118.458 119.800 -0.236 0.000 2.224 98 Q HA -0.150 4.191 4.340 0.001 0.000 0.203 98 Q C 1.542 177.293 176.000 -0.416 0.000 0.970 98 Q CA 1.296 56.746 55.803 -0.588 0.000 0.865 98 Q CB -0.005 28.530 28.738 -0.337 0.000 0.922 98 Q HN 0.572 nan 8.270 nan 0.000 0.445 99 Q N 0.129 119.795 119.800 -0.224 0.000 2.360 99 Q HA 0.096 4.437 4.340 0.001 0.000 0.202 99 Q C -0.426 175.492 176.000 -0.136 0.000 0.915 99 Q CA 0.151 55.858 55.803 -0.158 0.000 0.943 99 Q CB 0.530 29.206 28.738 -0.103 0.000 1.064 99 Q HN 0.345 nan 8.270 nan 0.000 0.511 100 R N 0.334 120.751 120.500 -0.139 0.000 3.267 100 R HA -0.164 4.177 4.340 0.001 0.000 0.254 100 R C -0.696 175.548 176.300 -0.093 0.000 0.993 100 R CA 0.355 56.397 56.100 -0.095 0.000 0.670 100 R CB -2.180 28.060 30.300 -0.100 0.000 1.125 100 R HN 0.193 nan 8.270 nan 0.000 0.434 101 I N 0.665 121.186 120.570 -0.082 0.000 2.389 101 I HA 0.418 4.589 4.170 0.001 0.000 0.288 101 I C 0.837 176.913 176.117 -0.069 0.000 0.999 101 I CA -0.703 60.550 61.300 -0.079 0.000 1.129 101 I CB 1.756 39.715 38.000 -0.067 0.000 1.288 101 I HN 0.254 nan 8.210 nan 0.000 0.444 102 A N 7.753 130.532 122.820 -0.068 0.000 2.371 102 A HA 0.719 5.040 4.320 0.001 0.000 0.257 102 A C -0.496 177.073 177.584 -0.025 0.000 1.089 102 A CA -0.102 51.922 52.037 -0.023 0.000 0.794 102 A CB 0.440 19.446 19.000 0.010 0.000 1.029 102 A HN 0.704 nan 8.150 nan 0.000 0.488 103 L N 0.981 122.214 121.223 0.017 0.000 2.354 103 L HA 0.440 4.780 4.340 0.001 0.000 0.269 103 L C 0.119 177.106 176.870 0.195 0.000 1.005 103 L CA -0.641 54.243 54.840 0.072 0.000 0.819 103 L CB 2.327 44.423 42.059 0.061 0.000 1.311 103 L HN 0.662 nan 8.230 nan 0.000 0.423 104 T N 1.776 116.407 114.554 0.128 0.000 2.856 104 T HA 0.502 4.853 4.350 0.001 0.000 0.292 104 T C -0.272 174.400 174.700 -0.045 0.000 0.980 104 T CA -0.228 61.991 62.100 0.198 0.000 1.091 104 T CB 1.437 70.472 68.868 0.278 0.000 0.936 104 T HN 0.206 nan 8.240 nan 0.000 0.503 105 V N 4.375 124.246 119.914 -0.073 0.000 2.789 105 V HA 0.575 4.696 4.120 0.001 0.000 0.311 105 V C -0.452 175.531 176.094 -0.185 0.000 1.073 105 V CA -0.724 61.300 62.300 -0.461 0.000 0.921 105 V CB 1.711 33.145 31.823 -0.649 0.000 1.009 105 V HN 0.997 nan 8.190 nan 0.000 0.426 106 F N 1.569 121.372 119.950 -0.245 0.000 3.022 106 F HA 0.536 5.063 4.527 0.001 0.000 0.351 106 F C 0.279 176.031 175.800 -0.081 0.000 1.170 106 F CA -0.795 57.119 58.000 -0.142 0.000 1.066 106 F CB 0.260 39.178 39.000 -0.135 0.000 1.297 106 F HN 0.405 nan 8.300 nan 0.000 0.519 107 R N 0.036 120.353 120.500 -0.305 0.000 2.626 107 R HA 0.497 4.838 4.340 0.001 0.000 0.274 107 R C 0.302 176.566 176.300 -0.060 0.000 1.031 107 R CA -0.058 55.982 56.100 -0.101 0.000 0.898 107 R CB 1.557 31.830 30.300 -0.044 0.000 1.222 107 R HN 0.045 nan 8.270 nan 0.000 0.455 108 S N 0.668 116.365 115.700 -0.006 0.000 2.382 108 S HA -0.224 4.246 4.470 0.001 0.000 0.228 108 S C 1.238 175.865 174.600 0.044 0.000 1.027 108 S CA 1.602 59.812 58.200 0.016 0.000 0.991 108 S CB -0.469 62.740 63.200 0.015 0.000 0.823 108 S HN 0.827 nan 8.310 nan 0.000 0.469 109 D N -0.008 120.418 120.400 0.043 0.000 2.263 109 D HA -0.154 4.487 4.640 0.001 0.000 0.208 109 D C 1.456 177.784 176.300 0.048 0.000 0.971 109 D CA 0.564 54.587 54.000 0.039 0.000 0.867 109 D CB -0.954 39.864 40.800 0.030 0.000 0.929 109 D HN 0.682 nan 8.370 nan 0.000 0.492 110 W N 0.984 122.209 121.300 -0.126 0.000 2.379 110 W HA 0.063 4.724 4.660 0.001 0.000 0.307 110 W C 1.945 178.396 176.519 -0.113 0.000 1.200 110 W CA 1.011 58.266 57.345 -0.150 0.000 1.297 110 W CB -0.162 29.129 29.460 -0.282 0.000 1.140 110 W HN -0.080 nan 8.180 nan 0.000 0.507 111 L N 0.431 121.794 121.223 0.233 0.000 2.093 111 L HA -0.188 4.153 4.340 0.001 0.000 0.208 111 L C 2.387 179.324 176.870 0.111 0.000 1.085 111 L CA 1.535 56.476 54.840 0.168 0.000 0.755 111 L CB -0.819 41.314 42.059 0.123 0.000 0.904 111 L HN 0.040 nan 8.230 nan 0.000 0.435 112 E N -0.022 120.213 120.200 0.058 0.000 2.038 112 E HA -0.307 4.043 4.350 0.001 0.000 0.195 112 E C 2.078 178.681 176.600 0.005 0.000 1.000 112 E CA 1.637 58.062 56.400 0.043 0.000 0.803 112 E CB -0.072 29.639 29.700 0.019 0.000 0.750 112 E HN 0.459 nan 8.360 nan 0.000 0.448 113 E N 0.248 120.398 120.200 -0.084 0.000 2.072 113 E HA -0.179 4.171 4.350 0.001 0.000 0.191 113 E C 2.053 178.566 176.600 -0.145 0.000 0.985 113 E CA 0.873 57.191 56.400 -0.136 0.000 0.801 113 E CB -0.045 29.518 29.700 -0.228 0.000 0.750 113 E HN 0.224 nan 8.360 nan 0.000 0.452 114 A N 0.433 123.097 122.820 -0.259 0.000 1.902 114 A HA -0.164 4.156 4.320 0.001 0.000 0.217 114 A C 2.339 180.063 177.584 0.232 0.000 1.181 114 A CA 1.762 53.708 52.037 -0.152 0.000 0.623 114 A CB -0.543 18.221 19.000 -0.392 0.000 0.818 114 A HN 0.252 nan 8.150 nan 0.000 0.443 115 S N -0.081 115.806 115.700 0.311 0.000 2.383 115 S HA -0.080 4.391 4.470 0.001 0.000 0.229 115 S C 2.119 176.844 174.600 0.209 0.000 1.030 115 S CA 1.201 59.587 58.200 0.309 0.000 1.002 115 S CB -0.390 62.970 63.200 0.266 0.000 0.829 115 S HN 0.808 nan 8.310 nan 0.000 0.467 116 A N 0.326 123.219 122.820 0.121 0.000 2.167 116 A HA 0.239 4.559 4.320 0.001 0.000 0.214 116 A C 1.771 179.404 177.584 0.082 0.000 1.151 116 A CA 0.651 52.732 52.037 0.074 0.000 0.735 116 A CB -0.302 18.718 19.000 0.033 0.000 0.802 116 A HN 0.483 nan 8.150 nan 0.000 0.467 117 L N -2.870 118.425 121.223 0.119 0.000 2.609 117 L HA 0.278 4.618 4.340 0.001 0.000 0.230 117 L C 0.314 177.324 176.870 0.234 0.000 1.087 117 L CA -0.016 54.900 54.840 0.127 0.000 0.874 117 L CB 0.194 42.298 42.059 0.075 0.000 1.114 117 L HN 0.409 nan 8.230 nan 0.000 0.488 118 Y N -0.486 119.901 120.300 0.144 0.000 2.409 118 Y HA 0.409 4.960 4.550 0.001 0.000 0.343 118 Y C 0.194 176.241 175.900 0.244 0.000 0.973 118 Y CA -1.006 57.202 58.100 0.179 0.000 1.064 118 Y CB 1.987 40.587 38.460 0.234 0.000 1.207 118 Y HN -0.236 nan 8.280 nan 0.000 0.452 119 S N 3.655 119.047 115.700 -0.514 0.000 2.901 119 S HA 0.507 4.978 4.470 0.001 0.000 0.248 119 S C 0.027 174.275 174.600 -0.586 0.000 1.021 119 S CA -0.045 57.962 58.200 -0.321 0.000 1.090 119 S CB -0.082 63.027 63.200 -0.152 0.000 1.039 119 S HN 1.378 nan 8.310 nan 0.000 0.514 120 G N 3.257 111.221 108.800 -1.393 0.000 2.698 120 G HA2 -0.163 3.798 3.960 0.001 0.000 0.225 120 G HA3 -0.163 3.798 3.960 0.001 0.000 0.225 120 G C -2.283 172.169 174.900 -0.747 0.000 1.345 120 G CA -0.244 44.017 45.100 -1.398 0.000 0.871 120 G HN 0.186 nan 8.290 nan 0.000 0.540 121 P HA 0.222 nan 4.420 nan 0.000 0.240 121 P C 0.340 177.318 177.300 -0.537 0.000 1.190 121 P CA 0.408 63.081 63.100 -0.712 0.000 0.781 121 P CB 0.100 31.448 31.700 -0.586 0.000 0.931 122 F N 3.633 123.584 119.950 0.001 0.000 2.443 122 F HA 0.322 4.850 4.527 0.001 0.000 0.353 122 F C -1.550 174.381 175.800 0.217 0.000 1.101 122 F CA -2.978 55.099 58.000 0.128 0.000 1.226 122 F CB -0.383 38.705 39.000 0.147 0.000 1.140 122 F HN -0.091 nan 8.300 nan 0.000 0.557 123 P HA 0.313 nan 4.420 nan 0.000 0.278 123 P C -0.662 176.714 177.300 0.127 0.000 1.238 123 P CA -0.121 63.138 63.100 0.265 0.000 0.794 123 P CB 1.546 33.315 31.700 0.116 0.000 0.955 124 I N 2.942 123.512 120.570 0.000 0.000 2.362 124 I HA 0.237 4.407 4.170 0.001 0.000 0.289 124 I C 0.244 176.053 176.117 -0.513 0.000 0.994 124 I CA -0.809 60.316 61.300 -0.291 0.000 1.158 124 I CB 0.724 38.382 38.000 -0.570 0.000 1.315 124 I HN 0.339 nan 8.210 nan 0.000 0.451 125 H N 5.993 124.872 119.070 -0.318 0.000 2.604 125 H HA 0.428 4.984 4.556 0.001 0.000 0.306 125 H C -0.930 174.257 175.328 -0.235 0.000 1.075 125 H CA 0.031 55.974 56.048 -0.175 0.000 1.357 125 H CB 0.552 30.306 29.762 -0.013 0.000 1.426 125 H HN 0.274 nan 8.280 nan 0.000 0.470 126 F N 1.516 121.550 119.950 0.139 0.000 2.470 126 F HA 0.326 4.853 4.527 0.000 0.000 0.329 126 F C 0.539 176.433 175.800 0.157 0.000 1.072 126 F CA -0.543 57.523 58.000 0.109 0.000 0.989 126 F CB 1.268 40.255 39.000 -0.022 0.000 1.193 126 F HN 0.509 nan 8.300 nan 0.000 0.481 127 H N 3.210 122.475 119.070 0.326 0.000 2.646 127 H HA 0.308 4.864 4.556 0.000 0.000 0.328 127 H C -0.638 174.866 175.328 0.293 0.000 0.998 127 H CA -0.831 55.413 56.048 0.326 0.000 1.225 127 H CB 2.281 32.258 29.762 0.359 0.000 1.457 127 H HN 0.462 nan 8.280 nan 0.000 0.505 131 D N 2.284 122.610 120.400 -0.124 0.000 2.347 131 D HA 0.316 4.957 4.640 0.001 0.000 0.235 131 D C 0.689 176.931 176.300 -0.096 0.000 1.149 131 D CA 0.239 54.167 54.000 -0.119 0.000 0.850 131 D CB 1.195 41.954 40.800 -0.069 0.000 1.061 131 D HN 0.717 nan 8.370 nan 0.000 0.487 132 T N 0.350 114.813 114.554 -0.151 0.000 3.134 132 T HA 0.433 4.783 4.350 0.001 0.000 0.260 132 T C 1.137 175.764 174.700 -0.121 0.000 1.027 132 T CA 0.133 62.126 62.100 -0.180 0.000 0.913 132 T CB 0.454 69.156 68.868 -0.277 0.000 1.046 132 T HN 0.458 nan 8.240 nan 0.000 0.553 133 G N 0.966 109.776 108.800 0.017 0.000 2.870 133 G HA2 -0.101 3.859 3.960 0.001 0.000 0.216 133 G HA3 -0.101 3.859 3.960 0.001 0.000 0.216 133 G C 0.469 175.532 174.900 0.271 0.000 0.973 133 G CA 0.181 45.403 45.100 0.204 0.000 0.807 133 G HN 0.334 nan 8.290 nan 0.000 0.573 134 M N 1.183 120.862 119.600 0.132 0.000 2.334 134 M HA 0.438 4.918 4.480 0.001 0.000 0.266 134 M C 1.959 178.299 176.300 0.066 0.000 1.082 134 M CA 2.291 57.664 55.300 0.121 0.000 1.141 134 M CB -0.016 32.629 32.600 0.076 0.000 1.380 134 M HN 1.327 nan 8.290 nan 0.000 0.440 135 G N 0.723 109.542 108.800 0.032 0.000 2.153 135 G HA2 -0.354 3.606 3.960 0.001 0.000 0.252 135 G HA3 -0.354 3.606 3.960 0.001 0.000 0.252 135 G C 0.911 175.788 174.900 -0.039 0.000 0.994 135 G CA 0.910 46.013 45.100 0.005 0.000 0.698 135 G HN 0.552 nan 8.290 nan 0.000 0.521 136 R N -0.968 119.489 120.500 -0.070 0.000 1.981 136 R HA 0.638 4.979 4.340 0.001 0.000 0.207 136 R C 0.883 177.054 176.300 -0.214 0.000 1.375 136 R CA 0.459 56.489 56.100 -0.116 0.000 1.068 136 R CB 0.068 30.305 30.300 -0.105 0.000 0.890 136 R HN 0.347 nan 8.270 nan 0.000 0.481 137 L N -0.597 120.441 121.223 -0.307 0.000 2.301 137 L HA 0.626 4.966 4.340 0.001 0.000 0.264 137 L C -0.504 176.099 176.870 -0.446 0.000 1.016 137 L CA -0.569 53.928 54.840 -0.572 0.000 0.821 137 L CB 2.266 43.844 42.059 -0.802 0.000 1.346 137 L HN 0.737 nan 8.230 nan 0.000 0.429 138 G N 0.234 108.759 108.800 -0.458 0.000 2.428 138 G HA2 0.150 4.110 3.960 0.001 0.000 0.681 138 G HA3 0.150 4.110 3.960 0.001 0.000 0.681 138 G C -1.086 173.812 174.900 -0.003 0.000 1.340 138 G CA -0.499 44.500 45.100 -0.168 0.000 0.915 138 G HN 0.725 nan 8.290 nan 0.000 0.645 139 V N -1.347 118.604 119.914 0.061 0.000 3.003 139 V HA 0.815 4.936 4.120 0.001 0.000 0.305 139 V C 0.918 177.086 176.094 0.124 0.000 1.078 139 V CA 0.513 62.880 62.300 0.111 0.000 1.083 139 V CB 1.549 33.454 31.823 0.135 0.000 1.039 139 V HN 0.971 nan 8.190 nan 0.000 0.481 140 K N 0.419 120.913 120.400 0.157 0.000 2.562 140 K HA 0.253 4.574 4.320 0.001 0.000 0.218 140 K C -0.449 176.317 176.600 0.276 0.000 1.374 140 K CA 0.054 56.461 56.287 0.200 0.000 0.996 140 K CB 0.696 33.266 32.500 0.117 0.000 1.127 140 K HN 0.935 nan 8.250 nan 0.000 0.603 141 D N 0.864 121.349 120.400 0.141 0.000 2.350 141 D HA 0.039 4.680 4.640 0.001 0.000 0.245 141 D C 0.662 176.692 176.300 -0.451 0.000 1.036 141 D CA -0.503 53.437 54.000 -0.100 0.000 0.848 141 D CB 1.905 42.657 40.800 -0.081 0.000 1.307 141 D HN 0.034 nan 8.370 nan 0.000 0.469 142 E N 2.170 121.722 120.200 -1.081 0.000 2.106 142 E HA -0.240 4.110 4.350 0.001 0.000 0.192 142 E C 1.324 177.592 176.600 -0.554 0.000 0.984 142 E CA 0.994 56.556 56.400 -1.395 0.000 0.806 142 E CB 0.161 28.893 29.700 -1.612 0.000 0.750 142 E HN 0.701 nan 8.360 nan 0.000 0.458 143 E N 0.421 120.404 120.200 -0.362 0.000 2.051 143 E HA -0.279 4.071 4.350 0.001 0.000 0.192 143 E C 2.025 178.552 176.600 -0.123 0.000 0.991 143 E CA 1.517 57.799 56.400 -0.195 0.000 0.799 143 E CB -0.081 29.535 29.700 -0.139 0.000 0.748 143 E HN 0.177 nan 8.360 nan 0.000 0.449 144 E N -0.030 120.111 120.200 -0.098 0.000 2.110 144 E HA -0.147 4.203 4.350 0.001 0.000 0.193 144 E C 1.920 178.512 176.600 -0.014 0.000 0.988 144 E CA 2.100 58.478 56.400 -0.036 0.000 0.804 144 E CB -0.354 29.343 29.700 -0.005 0.000 0.745 144 E HN 0.238 nan 8.360 nan 0.000 0.458 145 T N 0.599 115.147 114.554 -0.011 0.000 2.708 145 T HA -0.120 4.230 4.350 0.001 0.000 0.266 145 T C 1.641 176.360 174.700 0.031 0.000 1.037 145 T CA 1.631 63.768 62.100 0.062 0.000 1.146 145 T CB -0.173 68.820 68.868 0.210 0.000 0.865 145 T HN 0.197 nan 8.240 nan 0.000 0.435 146 K N 0.589 120.978 120.400 -0.019 0.000 2.148 146 K HA 0.005 4.325 4.320 0.001 0.000 0.204 146 K C 2.529 179.127 176.600 -0.004 0.000 1.050 146 K CA 0.703 56.983 56.287 -0.012 0.000 0.942 146 K CB -0.090 32.380 32.500 -0.050 0.000 0.724 146 K HN 0.184 nan 8.250 nan 0.000 0.446 147 R N 1.308 121.800 120.500 -0.013 0.000 2.075 147 R HA -0.055 4.285 4.340 0.001 0.000 0.232 147 R C 2.190 178.499 176.300 0.014 0.000 1.126 147 R CA 1.073 57.173 56.100 -0.001 0.000 0.963 147 R CB -0.149 30.147 30.300 -0.008 0.000 0.858 147 R HN 0.110 nan 8.270 nan 0.000 0.435 148 I N 0.314 120.889 120.570 0.009 0.000 2.226 148 I HA -0.269 3.902 4.170 0.001 0.000 0.245 148 I C 2.182 178.311 176.117 0.020 0.000 1.100 148 I CA 1.079 62.379 61.300 0.001 0.000 1.374 148 I CB -0.126 37.862 38.000 -0.021 0.000 1.057 148 I HN 0.057 nan 8.210 nan 0.000 0.413 149 V N 0.951 120.884 119.914 0.032 0.000 2.407 149 V HA -0.277 3.843 4.120 0.001 0.000 0.248 149 V C 2.675 178.807 176.094 0.063 0.000 1.055 149 V CA 1.878 64.209 62.300 0.051 0.000 1.049 149 V CB -0.968 30.884 31.823 0.049 0.000 0.662 149 V HN 0.490 nan 8.190 nan 0.000 0.455 150 A N -0.052 122.797 122.820 0.049 0.000 1.877 150 A HA -0.144 4.176 4.320 0.001 0.000 0.216 150 A C 2.193 179.822 177.584 0.075 0.000 1.186 150 A CA 1.728 53.795 52.037 0.049 0.000 0.620 150 A CB -0.525 18.493 19.000 0.030 0.000 0.822 150 A HN 0.500 nan 8.150 nan 0.000 0.443 151 L N -0.650 120.626 121.223 0.088 0.000 2.131 151 L HA -0.153 4.188 4.340 0.001 0.000 0.210 151 L C 2.428 179.438 176.870 0.234 0.000 1.092 151 L CA 1.019 55.941 54.840 0.137 0.000 0.759 151 L CB -0.519 41.621 42.059 0.135 0.000 0.903 151 L HN 0.384 nan 8.230 nan 0.000 0.435 152 I N -0.342 120.366 120.570 0.230 0.000 2.286 152 I HA -0.232 3.938 4.170 0.001 0.000 0.245 152 I C 2.396 178.680 176.117 0.280 0.000 1.104 152 I CA 1.211 62.720 61.300 0.349 0.000 1.397 152 I CB -0.222 37.922 38.000 0.241 0.000 1.072 152 I HN 0.257 nan 8.210 nan 0.000 0.417 153 E N 0.627 120.928 120.200 0.167 0.000 2.153 153 E HA -0.189 4.161 4.350 0.001 0.000 0.194 153 E C 2.316 178.965 176.600 0.082 0.000 0.988 153 E CA 0.804 57.272 56.400 0.114 0.000 0.811 153 E CB -0.005 29.739 29.700 0.074 0.000 0.746 153 E HN 0.421 nan 8.360 nan 0.000 0.466 154 R N 0.103 120.651 120.500 0.079 0.000 2.092 154 R HA -0.046 4.295 4.340 0.001 0.000 0.231 154 R C 1.236 177.519 176.300 -0.028 0.000 1.119 154 R CA 0.599 56.712 56.100 0.021 0.000 0.970 154 R CB -0.263 30.050 30.300 0.021 0.000 0.864 154 R HN 0.188 nan 8.270 nan 0.000 0.440 155 H N 2.621 121.635 119.070 -0.095 0.000 2.742 155 H HA 0.067 4.623 4.556 0.001 0.000 0.302 155 H C -1.540 173.669 175.328 -0.198 0.000 1.069 155 H CA -2.036 53.850 56.048 -0.270 0.000 1.446 155 H CB 1.583 30.907 29.762 -0.731 0.000 1.462 155 H HN -0.032 nan 8.280 nan 0.000 0.499 156 P HA -0.131 nan 4.420 nan 0.000 0.225 156 P C 0.478 177.633 177.300 -0.240 0.000 1.148 156 P CA 1.238 64.156 63.100 -0.302 0.000 0.779 156 P CB 0.473 31.846 31.700 -0.544 0.000 0.780 157 H N -2.358 116.934 119.070 0.371 0.000 2.755 157 H HA 0.254 4.810 4.556 0.001 0.000 0.273 157 H C 0.145 175.779 175.328 0.509 0.000 1.055 157 H CA -0.399 55.875 56.048 0.376 0.000 1.191 157 H CB 0.067 30.071 29.762 0.403 0.000 1.536 157 H HN 0.083 nan 8.280 nan 0.000 0.529 158 F N 1.606 121.745 119.950 0.315 0.000 2.420 158 F HA 0.381 4.908 4.527 0.001 0.000 0.342 158 F C 0.403 176.319 175.800 0.193 0.000 1.113 158 F CA -1.373 56.787 58.000 0.267 0.000 1.059 158 F CB 1.465 40.680 39.000 0.358 0.000 1.128 158 F HN -0.321 nan 8.300 nan 0.000 0.475 159 V N 5.000 125.080 119.914 0.277 0.000 2.588 159 V HA 0.313 4.433 4.120 0.001 0.000 0.304 159 V C -0.739 175.467 176.094 0.187 0.000 1.042 159 V CA -0.899 61.482 62.300 0.134 0.000 0.877 159 V CB 2.379 34.136 31.823 -0.110 0.000 0.996 159 V HN 0.466 nan 8.190 nan 0.000 0.425 160 L N 3.810 125.137 121.223 0.173 0.000 2.302 160 L HA 0.399 4.739 4.340 0.001 0.000 0.285 160 L C 1.153 178.070 176.870 0.078 0.000 1.090 160 L CA 0.721 55.652 54.840 0.150 0.000 0.866 160 L CB 0.336 42.465 42.059 0.117 0.000 1.244 160 L HN 0.860 nan 8.230 nan 0.000 0.435 161 E N 2.685 122.911 120.200 0.042 0.000 2.250 161 E HA 0.195 4.545 4.350 0.001 0.000 0.192 161 E C 0.497 176.963 176.600 -0.222 0.000 0.986 161 E CA 0.573 56.960 56.400 -0.022 0.000 0.849 161 E CB 0.399 30.154 29.700 0.092 0.000 0.797 161 E HN 0.774 nan 8.360 nan 0.000 0.482 162 G N 0.336 108.883 108.800 -0.421 0.000 2.649 162 G HA2 0.502 4.462 3.960 0.001 0.000 0.290 162 G HA3 0.502 4.462 3.960 0.001 0.000 0.290 162 G C -1.803 173.096 174.900 -0.001 0.000 1.426 162 G CA -0.671 44.255 45.100 -0.290 0.000 0.794 162 G HN 0.152 nan 8.290 nan 0.000 0.483 163 L N -1.478 119.833 121.223 0.147 0.000 2.482 163 L HA 0.944 5.284 4.340 0.001 0.000 0.263 163 L C -0.972 175.981 176.870 0.138 0.000 0.957 163 L CA -1.374 53.554 54.840 0.148 0.000 0.836 163 L CB 1.441 43.527 42.059 0.045 0.000 1.324 163 L HN 1.081 nan 8.230 nan 0.000 0.406 164 Y N -0.885 119.310 120.300 -0.175 0.000 2.725 164 Y HA 0.917 5.468 4.550 0.000 0.000 0.333 164 Y C -0.884 174.768 175.900 -0.413 0.000 1.242 164 Y CA -0.614 57.221 58.100 -0.440 0.000 1.059 164 Y CB 1.330 39.164 38.460 -1.043 0.000 1.306 164 Y HN 0.911 nan 8.280 nan 0.000 0.454 165 T N -0.354 113.775 114.554 -0.708 0.000 2.812 165 T HA 0.518 4.869 4.350 0.001 0.000 0.294 165 T C -2.407 171.972 174.700 -0.535 0.000 1.159 165 T CA -0.457 61.185 62.100 -0.764 0.000 1.008 165 T CB 1.360 69.599 68.868 -1.048 0.000 1.289 165 T HN 1.004 nan 8.240 nan 0.000 0.514 166 H N 0.103 118.834 119.070 -0.565 0.000 2.717 166 H HA 0.648 5.205 4.556 0.001 0.000 0.366 166 H C -1.464 173.639 175.328 -0.374 0.000 1.132 166 H CA -0.687 55.132 56.048 -0.382 0.000 1.180 166 H CB 0.688 30.379 29.762 -0.118 0.000 1.678 166 H HN 0.382 nan 8.280 nan 0.000 0.537 167 F N 2.412 122.114 119.950 -0.413 0.000 2.385 167 F HA 0.427 4.954 4.527 0.001 0.000 0.336 167 F C 1.264 177.008 175.800 -0.093 0.000 1.100 167 F CA 0.024 57.942 58.000 -0.137 0.000 1.116 167 F CB 1.503 40.563 39.000 0.100 0.000 1.166 167 F HN 0.749 nan 8.300 nan 0.000 0.511 168 A N 1.058 124.074 122.820 0.326 0.000 2.095 168 A HA 0.090 4.410 4.320 0.001 0.000 0.212 168 A C 1.224 178.948 177.584 0.233 0.000 1.162 168 A CA 1.139 53.329 52.037 0.256 0.000 0.753 168 A CB -0.519 18.653 19.000 0.287 0.000 0.840 168 A HN 0.746 nan 8.150 nan 0.000 0.468 169 T N -4.781 109.967 114.554 0.323 0.000 3.516 169 T HA 0.536 4.886 4.350 0.001 0.000 0.300 169 T C 0.962 175.770 174.700 0.179 0.000 0.995 169 T CA 0.545 62.783 62.100 0.231 0.000 0.982 169 T CB 0.228 69.250 68.868 0.256 0.000 1.199 169 T HN 0.367 nan 8.240 nan 0.000 0.481 170 A N 2.272 125.188 122.820 0.161 0.000 2.121 170 A HA 0.006 4.327 4.320 0.001 0.000 0.218 170 A C 1.939 179.456 177.584 -0.112 0.000 1.154 170 A CA 1.258 53.249 52.037 -0.078 0.000 0.679 170 A CB -0.380 18.616 19.000 -0.007 0.000 0.795 170 A HN 0.724 nan 8.150 nan 0.000 0.458 171 D N -0.063 120.335 120.400 -0.004 0.000 2.328 171 D HA 0.018 4.658 4.640 0.001 0.000 0.221 171 D C -0.112 176.181 176.300 -0.012 0.000 1.072 171 D CA -0.017 53.978 54.000 -0.009 0.000 0.850 171 D CB -0.211 40.621 40.800 0.053 0.000 0.922 171 D HN 0.510 nan 8.370 nan 0.000 0.516 172 E N 0.492 120.689 120.200 -0.005 0.000 2.216 172 E HA 0.188 4.539 4.350 0.001 0.000 0.279 172 E C 1.013 177.608 176.600 -0.009 0.000 0.997 172 E CA -0.643 55.761 56.400 0.007 0.000 0.817 172 E CB 2.945 32.668 29.700 0.038 0.000 1.096 172 E HN -0.198 nan 8.360 nan 0.000 0.393 173 V N 2.302 122.211 119.914 -0.008 0.000 2.282 173 V HA -0.235 3.885 4.120 0.001 0.000 0.249 173 V C 1.252 177.356 176.094 0.016 0.000 1.057 173 V CA 1.444 63.739 62.300 -0.009 0.000 1.032 173 V CB -0.506 31.314 31.823 -0.006 0.000 0.645 173 V HN 0.729 nan 8.190 nan 0.000 0.447 174 N N 1.275 119.993 118.700 0.030 0.000 2.497 174 N HA -0.041 4.700 4.740 0.001 0.000 0.268 174 N C 0.724 176.282 175.510 0.080 0.000 1.171 174 N CA 0.961 54.042 53.050 0.051 0.000 0.948 174 N CB 1.409 39.926 38.487 0.050 0.000 1.069 174 N HN 0.484 nan 8.380 nan 0.000 0.460 175 T N -0.271 114.341 114.554 0.096 0.000 3.214 175 T HA 0.144 4.494 4.350 0.001 0.000 0.264 175 T C 0.567 175.375 174.700 0.180 0.000 1.012 175 T CA -0.447 61.741 62.100 0.146 0.000 0.901 175 T CB 0.167 69.104 68.868 0.116 0.000 1.070 175 T HN 0.318 nan 8.240 nan 0.000 0.561 176 D N 1.232 121.727 120.400 0.159 0.000 2.078 176 D HA -0.099 4.541 4.640 0.001 0.000 0.193 176 D C 1.392 177.829 176.300 0.229 0.000 0.990 176 D CA 1.296 55.391 54.000 0.159 0.000 0.827 176 D CB -0.330 40.548 40.800 0.130 0.000 0.975 176 D HN 0.447 nan 8.370 nan 0.000 0.451 177 Y N 0.293 120.681 120.300 0.148 0.000 2.242 177 Y HA -0.180 4.370 4.550 0.000 0.000 0.291 177 Y C 2.164 178.214 175.900 0.249 0.000 1.137 177 Y CA 0.855 59.077 58.100 0.202 0.000 1.181 177 Y CB -0.469 38.090 38.460 0.165 0.000 0.989 177 Y HN -0.103 nan 8.280 nan 0.000 0.527 178 F N 0.058 120.073 119.950 0.109 0.000 2.095 178 F HA -0.238 4.289 4.527 0.000 0.000 0.298 178 F C 2.444 178.178 175.800 -0.110 0.000 1.104 178 F CA 2.113 60.070 58.000 -0.073 0.000 1.232 178 F CB -0.801 38.115 39.000 -0.139 0.000 0.987 178 F HN -0.094 nan 8.300 nan 0.000 0.475 179 S N -0.668 115.011 115.700 -0.034 0.000 2.382 179 S HA -0.243 4.228 4.470 0.001 0.000 0.228 179 S C 1.742 176.304 174.600 -0.064 0.000 1.027 179 S CA 1.316 59.453 58.200 -0.105 0.000 0.991 179 S CB -0.871 62.331 63.200 0.003 0.000 0.823 179 S HN 0.667 nan 8.310 nan 0.000 0.469 180 Y N 2.232 122.441 120.300 -0.150 0.000 2.163 180 Y HA -0.124 4.426 4.550 0.000 0.000 0.288 180 Y C 2.318 178.093 175.900 -0.207 0.000 1.136 180 Y CA 1.556 59.550 58.100 -0.176 0.000 1.147 180 Y CB -0.673 37.641 38.460 -0.243 0.000 0.987 180 Y HN 0.219 nan 8.280 nan 0.000 0.509 181 Q N -1.295 118.191 119.800 -0.524 0.000 2.124 181 Q HA -0.252 4.088 4.340 0.001 0.000 0.202 181 Q C 2.091 177.972 176.000 -0.198 0.000 0.977 181 Q CA 1.917 57.449 55.803 -0.453 0.000 0.850 181 Q CB -0.546 28.132 28.738 -0.100 0.000 0.901 181 Q HN 0.671 nan 8.270 nan 0.000 0.429 182 Y N 1.267 121.399 120.300 -0.280 0.000 2.145 182 Y HA -0.241 4.310 4.550 0.001 0.000 0.286 182 Y C 2.345 178.206 175.900 -0.066 0.000 1.145 182 Y CA 1.902 59.922 58.100 -0.133 0.000 1.148 182 Y CB -0.296 37.924 38.460 -0.400 0.000 0.981 182 Y HN -0.005 nan 8.280 nan 0.000 0.507 183 T N 0.849 115.362 114.554 -0.067 0.000 2.746 183 T HA -0.138 4.212 4.350 0.001 0.000 0.267 183 T C 1.972 176.551 174.700 -0.201 0.000 1.039 183 T CA 1.202 63.240 62.100 -0.103 0.000 1.142 183 T CB -0.139 68.701 68.868 -0.047 0.000 0.866 183 T HN 0.181 nan 8.240 nan 0.000 0.444 184 R N 0.370 120.661 120.500 -0.348 0.000 2.081 184 R HA 0.010 4.350 4.340 0.001 0.000 0.235 184 R C 2.124 178.272 176.300 -0.255 0.000 1.131 184 R CA 0.942 56.816 56.100 -0.378 0.000 0.960 184 R CB -1.064 28.882 30.300 -0.591 0.000 0.856 184 R HN 0.392 nan 8.270 nan 0.000 0.436 185 F N 1.583 121.286 119.950 -0.413 0.000 2.095 185 F HA -0.156 4.371 4.527 0.000 0.000 0.298 185 F C 2.153 177.712 175.800 -0.402 0.000 1.104 185 F CA 1.274 59.021 58.000 -0.422 0.000 1.232 185 F CB -0.616 38.128 39.000 -0.428 0.000 0.987 185 F HN -0.094 nan 8.300 nan 0.000 0.475 186 L N -0.702 120.288 121.223 -0.389 0.000 2.079 186 L HA -0.283 4.058 4.340 0.001 0.000 0.210 186 L C 2.750 179.410 176.870 -0.349 0.000 1.081 186 L CA 1.746 56.348 54.840 -0.395 0.000 0.752 186 L CB -1.067 40.844 42.059 -0.246 0.000 0.896 186 L HN 0.302 nan 8.230 nan 0.000 0.433 187 H N 0.431 119.268 119.070 -0.388 0.000 2.326 187 H HA -0.128 4.428 4.556 0.000 0.000 0.301 187 H C 2.227 177.143 175.328 -0.686 0.000 1.081 187 H CA 1.726 57.541 56.048 -0.389 0.000 1.334 187 H CB 0.056 29.643 29.762 -0.292 0.000 1.385 187 H HN 0.276 nan 8.280 nan 0.000 0.504 188 M N 0.151 119.333 119.600 -0.697 0.000 2.296 188 M HA -0.101 4.380 4.480 0.001 0.000 0.265 188 M C 2.609 178.376 176.300 -0.888 0.000 1.064 188 M CA 0.766 55.259 55.300 -1.344 0.000 1.109 188 M CB -0.038 31.945 32.600 -1.028 0.000 1.396 188 M HN 0.173 nan 8.290 nan 0.000 0.430 189 L N -0.011 120.803 121.223 -0.681 0.000 2.127 189 L HA -0.198 4.142 4.340 0.001 0.000 0.211 189 L C 2.235 178.911 176.870 -0.322 0.000 1.089 189 L CA 0.859 55.384 54.840 -0.526 0.000 0.757 189 L CB -0.610 41.079 42.059 -0.616 0.000 0.899 189 L HN 0.287 nan 8.230 nan 0.000 0.434 190 E N -0.793 119.198 120.200 -0.348 0.000 2.418 190 E HA -0.179 4.172 4.350 0.001 0.000 0.197 190 E C 1.762 178.378 176.600 0.028 0.000 1.026 190 E CA 0.608 56.901 56.400 -0.178 0.000 0.862 190 E CB -0.072 29.491 29.700 -0.228 0.000 0.799 190 E HN 0.560 nan 8.360 nan 0.000 0.518 191 W N 0.636 121.859 121.300 -0.129 0.000 2.678 191 W HA 0.104 4.765 4.660 0.001 0.000 0.256 191 W C 0.734 177.214 176.519 -0.066 0.000 1.280 191 W CA -0.103 57.192 57.345 -0.083 0.000 1.345 191 W CB -0.482 28.945 29.460 -0.055 0.000 1.118 191 W HN -0.070 nan 8.180 nan 0.000 0.629 192 L N 3.216 124.513 121.223 0.124 0.000 2.326 192 L HA 0.122 4.462 4.340 0.001 0.000 0.278 192 L C -0.270 176.622 176.870 0.036 0.000 1.092 192 L CA -1.389 53.489 54.840 0.062 0.000 0.810 192 L CB 0.945 43.011 42.059 0.012 0.000 1.153 192 L HN -0.319 nan 8.230 nan 0.000 0.439 193 P HA -0.018 nan 4.420 nan 0.000 0.220 193 P C 0.089 177.399 177.300 0.017 0.000 1.152 193 P CA 0.567 63.681 63.100 0.024 0.000 0.812 193 P CB 0.554 32.268 31.700 0.025 0.000 0.792 194 S N -0.463 115.249 115.700 0.019 0.000 2.536 194 S HA 0.385 4.855 4.470 0.001 0.000 0.287 194 S C -0.448 174.159 174.600 0.011 0.000 1.101 194 S CA -0.744 57.467 58.200 0.017 0.000 0.950 194 S CB 2.428 65.644 63.200 0.027 0.000 1.056 194 S HN -0.027 nan 8.310 nan 0.000 0.481 195 R N 3.237 123.741 120.500 0.007 0.000 2.267 195 R HA 0.297 4.637 4.340 0.001 0.000 0.319 195 R C -2.288 174.025 176.300 0.021 0.000 1.067 195 R CA -1.424 54.676 56.100 0.001 0.000 0.936 195 R CB 0.246 30.547 30.300 0.002 0.000 1.006 195 R HN 0.403 nan 8.270 nan 0.000 0.452 196 P HA 0.110 nan 4.420 nan 0.000 0.272 196 P C -2.177 175.155 177.300 0.054 0.000 1.240 196 P CA -1.155 61.967 63.100 0.036 0.000 0.791 196 P CB 0.603 32.317 31.700 0.024 0.000 0.978 197 P HA -0.057 nan 4.420 nan 0.000 0.218 197 P C 0.282 177.652 177.300 0.116 0.000 1.148 197 P CA 1.356 64.508 63.100 0.087 0.000 0.822 197 P CB 0.303 32.054 31.700 0.086 0.000 0.784 198 L N 0.056 121.348 121.223 0.114 0.000 2.319 198 L HA 0.394 4.734 4.340 0.001 0.000 0.281 198 L C -0.502 176.525 176.870 0.262 0.000 1.005 198 L CA -0.894 54.060 54.840 0.190 0.000 0.828 198 L CB 2.603 44.773 42.059 0.184 0.000 1.227 198 L HN -0.365 nan 8.230 nan 0.000 0.415 199 V N 2.824 122.905 119.914 0.279 0.000 2.409 199 V HA 0.473 4.593 4.120 0.001 0.000 0.291 199 V C -0.721 175.578 176.094 0.341 0.000 1.020 199 V CA -0.564 61.862 62.300 0.210 0.000 0.848 199 V CB 1.457 33.285 31.823 0.008 0.000 0.990 199 V HN 0.884 nan 8.190 nan 0.000 0.430 200 H N 1.540 120.711 119.070 0.169 0.000 2.961 200 H HA 0.714 5.270 4.556 0.000 0.000 0.371 200 H C 0.258 175.636 175.328 0.084 0.000 1.190 200 H CA -0.439 55.716 56.048 0.179 0.000 1.138 200 H CB 1.728 31.584 29.762 0.156 0.000 1.816 200 H HN 0.602 nan 8.280 nan 0.000 0.551 201 C N -0.126 119.267 119.300 0.155 0.000 4.717 201 C HA 0.754 5.214 4.460 0.001 0.000 0.495 201 C C 0.925 175.991 174.990 0.127 0.000 1.530 201 C CA 0.218 59.144 59.018 -0.153 0.000 2.309 201 C CB -0.488 26.991 27.740 -0.435 0.000 3.351 201 C HN 1.012 nan 8.230 nan 0.000 0.587 202 A N 3.517 126.585 122.820 0.413 0.000 2.366 202 A HA 0.618 4.938 4.320 0.001 0.000 0.272 202 A C 0.332 178.158 177.584 0.402 0.000 1.135 202 A CA 0.185 52.523 52.037 0.503 0.000 0.804 202 A CB 0.279 19.567 19.000 0.479 0.000 1.064 202 A HN 0.797 nan 8.150 nan 0.000 0.499 203 N N 1.489 120.432 118.700 0.405 0.000 2.752 203 N HA 0.269 5.009 4.740 0.001 0.000 0.316 203 N C 0.910 176.618 175.510 0.330 0.000 1.343 203 N CA -0.003 53.269 53.050 0.369 0.000 0.875 203 N CB -0.425 38.293 38.487 0.385 0.000 1.120 203 N HN 0.275 nan 8.380 nan 0.000 0.562 204 S N -0.501 115.360 115.700 0.267 0.000 2.348 204 S HA -0.081 4.389 4.470 0.001 0.000 0.221 204 S C 1.939 176.636 174.600 0.162 0.000 1.033 204 S CA 1.509 59.840 58.200 0.219 0.000 1.010 204 S CB -0.938 62.247 63.200 -0.025 0.000 0.891 204 S HN 0.724 nan 8.310 nan 0.000 0.442 205 A N 1.551 124.432 122.820 0.103 0.000 1.908 205 A HA 0.042 4.362 4.320 0.001 0.000 0.218 205 A C 2.344 179.884 177.584 -0.074 0.000 1.181 205 A CA 1.876 53.909 52.037 -0.006 0.000 0.627 205 A CB -1.109 17.885 19.000 -0.010 0.000 0.818 205 A HN 0.529 nan 8.150 nan 0.000 0.445 206 A N -0.792 122.053 122.820 0.041 0.000 1.930 206 A HA -0.008 4.313 4.320 0.001 0.000 0.217 206 A C 2.420 180.077 177.584 0.121 0.000 1.175 206 A CA 1.913 53.994 52.037 0.073 0.000 0.627 206 A CB -0.742 18.479 19.000 0.369 0.000 0.815 206 A HN 0.452 nan 8.150 nan 0.000 0.443 207 S N -0.060 115.743 115.700 0.172 0.000 2.383 207 S HA -0.043 4.427 4.470 0.001 0.000 0.227 207 S C 1.760 176.385 174.600 0.042 0.000 1.026 207 S CA 1.364 59.655 58.200 0.150 0.000 0.981 207 S CB -0.365 62.949 63.200 0.191 0.000 0.818 207 S HN 0.510 nan 8.310 nan 0.000 0.472 208 L N 0.469 121.690 121.223 -0.004 0.000 2.179 208 L HA 0.067 4.407 4.340 0.001 0.000 0.208 208 L C 2.691 179.426 176.870 -0.224 0.000 1.096 208 L CA 0.871 55.656 54.840 -0.091 0.000 0.779 208 L CB -0.272 41.724 42.059 -0.105 0.000 0.922 208 L HN 0.171 nan 8.230 nan 0.000 0.443 209 R N -0.454 119.806 120.500 -0.400 0.000 2.112 209 R HA 0.059 4.400 4.340 0.001 0.000 0.216 209 R C -0.039 175.682 176.300 -0.964 0.000 1.080 209 R CA 0.761 56.374 56.100 -0.812 0.000 0.996 209 R CB 0.299 29.837 30.300 -1.270 0.000 0.902 209 R HN 0.166 nan 8.270 nan 0.000 0.449 210 F N 0.888 120.799 119.950 -0.066 0.000 2.584 210 F HA 0.315 4.842 4.527 0.000 0.000 0.328 210 F C -1.726 174.080 175.800 0.010 0.000 1.407 210 F CA -2.703 55.273 58.000 -0.040 0.000 1.145 210 F CB 1.237 40.207 39.000 -0.051 0.000 1.440 210 F HN -0.136 nan 8.300 nan 0.000 0.580 211 P HA -0.205 nan 4.420 nan 0.000 0.218 211 P C 0.909 178.260 177.300 0.085 0.000 1.146 211 P CA 1.664 64.812 63.100 0.081 0.000 0.813 211 P CB 0.247 31.968 31.700 0.034 0.000 0.778 212 D N -0.653 119.796 120.400 0.082 0.000 2.347 212 D HA -0.097 4.543 4.640 0.001 0.000 0.215 212 D C 1.008 177.319 176.300 0.019 0.000 0.976 212 D CA 0.442 54.465 54.000 0.040 0.000 0.884 212 D CB -0.307 40.509 40.800 0.026 0.000 0.915 212 D HN 0.139 nan 8.370 nan 0.000 0.526 213 R N 1.073 121.619 120.500 0.077 0.000 2.935 213 R HA 0.152 4.492 4.340 0.001 0.000 0.354 213 R C 0.737 177.185 176.300 0.247 0.000 1.206 213 R CA 0.124 56.265 56.100 0.068 0.000 1.082 213 R CB -0.038 30.248 30.300 -0.023 0.000 1.431 213 R HN 0.266 nan 8.270 nan 0.000 0.582 214 T N -3.532 111.144 114.554 0.202 0.000 3.044 214 T HA 0.215 4.565 4.350 0.001 0.000 0.260 214 T C 0.716 175.718 174.700 0.503 0.000 1.019 214 T CA -0.303 62.030 62.100 0.388 0.000 0.921 214 T CB -0.215 68.819 68.868 0.276 0.000 1.053 214 T HN 0.120 nan 8.240 nan 0.000 0.533 215 F N 2.793 122.875 119.950 0.220 0.000 2.184 215 F HA -0.337 4.190 4.527 0.001 0.000 0.318 215 F C 1.493 177.369 175.800 0.126 0.000 0.994 215 F CA 1.655 59.762 58.000 0.178 0.000 0.913 215 F CB -1.181 37.956 39.000 0.228 0.000 4.133 215 F HN 0.395 nan 8.300 nan 0.000 0.138 216 N N 1.283 120.206 118.700 0.372 0.000 2.205 216 N HA 0.231 4.971 4.740 0.001 0.000 0.201 216 N C -0.135 175.466 175.510 0.152 0.000 1.128 216 N CA 0.750 53.909 53.050 0.181 0.000 0.867 216 N CB 1.673 40.252 38.487 0.154 0.000 0.996 216 N HN 0.676 nan 8.380 nan 0.000 0.503 217 M N 1.415 121.152 119.600 0.228 0.000 2.373 217 M HA 0.238 4.718 4.480 0.001 0.000 0.290 217 M C -2.099 174.323 176.300 0.204 0.000 1.143 217 M CA -0.737 54.666 55.300 0.172 0.000 0.949 217 M CB 2.435 35.093 32.600 0.098 0.000 1.756 217 M HN -0.091 nan 8.290 nan 0.000 0.494 218 V N 1.653 121.659 119.914 0.152 0.000 2.769 218 V HA 0.735 4.855 4.120 0.001 0.000 0.312 218 V C -0.861 175.331 176.094 0.164 0.000 1.058 218 V CA -0.751 61.666 62.300 0.195 0.000 0.952 218 V CB 1.987 33.912 31.823 0.171 0.000 1.019 218 V HN 0.972 nan 8.190 nan 0.000 0.445 219 R N 3.043 123.678 120.500 0.225 0.000 2.272 219 R HA 0.442 4.782 4.340 0.001 0.000 0.323 219 R C -1.467 175.005 176.300 0.287 0.000 1.002 219 R CA -0.319 55.900 56.100 0.198 0.000 0.900 219 R CB 1.249 31.662 30.300 0.188 0.000 1.151 219 R HN 0.742 nan 8.270 nan 0.000 0.507 220 F N 2.444 122.420 119.950 0.043 0.000 2.390 220 F HA 0.388 4.916 4.527 0.000 0.000 0.361 220 F C 0.658 176.433 175.800 -0.042 0.000 1.124 220 F CA -0.203 57.803 58.000 0.009 0.000 1.149 220 F CB 0.966 39.944 39.000 -0.037 0.000 1.160 220 F HN 0.552 nan 8.300 nan 0.000 0.501 221 G N 4.862 113.507 108.800 -0.258 0.000 2.727 221 G HA2 0.001 3.962 3.960 0.001 0.000 0.212 221 G HA3 0.001 3.962 3.960 0.001 0.000 0.212 221 G C 1.069 175.656 174.900 -0.522 0.000 2.076 221 G CA 0.183 45.103 45.100 -0.300 0.000 0.744 221 G HN 0.555 nan 8.290 nan 0.000 0.775 222 I N 2.009 122.442 120.570 -0.229 0.000 2.181 222 I HA -0.246 3.924 4.170 0.001 0.000 0.247 222 I C 2.841 178.755 176.117 -0.338 0.000 1.081 222 I CA 2.110 63.274 61.300 -0.227 0.000 1.340 222 I CB -0.244 37.483 38.000 -0.454 0.000 1.036 222 I HN 0.257 nan 8.210 nan 0.000 0.417 223 A N -0.525 121.965 122.820 -0.550 0.000 2.067 223 A HA -0.195 4.126 4.320 0.001 0.000 0.219 223 A C 2.390 179.611 177.584 -0.604 0.000 1.158 223 A CA 1.527 53.255 52.037 -0.515 0.000 0.661 223 A CB -0.796 17.958 19.000 -0.410 0.000 0.801 223 A HN 0.626 nan 8.150 nan 0.000 0.452 224 M N -1.477 117.496 119.600 -1.045 0.000 2.229 224 M HA -0.132 4.348 4.480 0.001 0.000 0.264 224 M C 0.975 176.868 176.300 -0.679 0.000 1.063 224 M CA 1.615 56.462 55.300 -0.754 0.000 1.114 224 M CB -0.149 31.887 32.600 -0.939 0.000 1.387 224 M HN 0.476 nan 8.290 nan 0.000 0.420 225 Y N 0.048 120.123 120.300 -0.376 0.000 2.490 225 Y HA 0.325 4.876 4.550 0.000 0.000 0.281 225 Y C 1.578 177.406 175.900 -0.121 0.000 1.174 225 Y CA 0.452 58.357 58.100 -0.325 0.000 1.295 225 Y CB -0.423 37.710 38.460 -0.545 0.000 1.062 225 Y HN 0.492 nan 8.280 nan 0.000 0.522 226 G N 0.440 109.216 108.800 -0.041 0.000 2.136 226 G HA2 -0.273 3.688 3.960 0.001 0.000 0.242 226 G HA3 -0.273 3.688 3.960 0.001 0.000 0.242 226 G C -0.221 174.685 174.900 0.009 0.000 0.989 226 G CA -0.073 45.038 45.100 0.019 0.000 0.682 226 G HN 0.279 nan 8.290 nan 0.000 0.522 227 L N 0.579 121.782 121.223 -0.034 0.000 2.307 227 L HA 0.749 5.089 4.340 0.001 0.000 0.284 227 L C 0.939 177.747 176.870 -0.103 0.000 1.023 227 L CA -0.633 54.173 54.840 -0.056 0.000 0.810 227 L CB 1.801 43.814 42.059 -0.077 0.000 1.231 227 L HN 0.276 nan 8.230 nan 0.000 0.423 228 A N 4.383 127.160 122.820 -0.072 0.000 2.440 228 A HA 0.353 4.673 4.320 0.001 0.000 0.251 228 A C -1.682 175.866 177.584 -0.060 0.000 1.089 228 A CA -1.068 50.928 52.037 -0.069 0.000 0.779 228 A CB 0.120 19.094 19.000 -0.044 0.000 1.022 228 A HN 0.620 nan 8.150 nan 0.000 0.492 229 P HA -0.087 nan 4.420 nan 0.000 0.218 229 P C 0.094 177.465 177.300 0.118 0.000 1.146 229 P CA 1.999 65.136 63.100 0.062 0.000 0.813 229 P CB 0.085 31.823 31.700 0.063 0.000 0.778 230 S N -6.046 109.682 115.700 0.047 0.000 2.578 230 S HA 0.318 4.788 4.470 0.001 0.000 0.285 230 S C -2.816 171.790 174.600 0.011 0.000 1.126 230 S CA -1.194 57.034 58.200 0.046 0.000 0.878 230 S CB 1.265 64.491 63.200 0.045 0.000 1.091 230 S HN -0.293 nan 8.310 nan 0.000 0.450 231 P HA 0.053 nan 4.420 nan 0.000 0.219 231 P C 1.721 179.017 177.300 -0.007 0.000 1.146 231 P CA 1.718 64.819 63.100 0.002 0.000 0.808 231 P CB -0.287 31.419 31.700 0.010 0.000 0.779 232 G N 0.516 109.313 108.800 -0.005 0.000 2.462 232 G HA2 -0.211 3.749 3.960 0.001 0.000 0.220 232 G HA3 -0.211 3.749 3.960 0.001 0.000 0.220 232 G C 1.229 176.112 174.900 -0.028 0.000 1.121 232 G CA 0.670 45.763 45.100 -0.012 0.000 0.758 232 G HN 0.441 nan 8.290 nan 0.000 0.559 233 I N -3.088 117.458 120.570 -0.039 0.000 3.941 233 I HA 0.381 4.551 4.170 0.001 0.000 0.335 233 I C 1.787 177.860 176.117 -0.073 0.000 1.402 233 I CA -0.253 61.007 61.300 -0.067 0.000 1.112 233 I CB 0.282 38.227 38.000 -0.093 0.000 1.043 233 I HN -0.091 nan 8.210 nan 0.000 0.395 234 K N 2.546 122.914 120.400 -0.053 0.000 2.044 234 K HA -0.076 4.245 4.320 0.001 0.000 0.210 234 K C -0.470 176.094 176.600 -0.059 0.000 1.049 234 K CA 1.831 58.085 56.287 -0.054 0.000 0.927 234 K CB -1.255 31.226 32.500 -0.032 0.000 0.713 234 K HN 0.425 nan 8.250 nan 0.000 0.443 235 P HA -0.057 nan 4.420 nan 0.000 0.237 235 P C 0.598 177.861 177.300 -0.062 0.000 1.178 235 P CA 0.901 63.974 63.100 -0.045 0.000 0.766 235 P CB 0.206 31.887 31.700 -0.031 0.000 0.876 236 L N -1.089 120.083 121.223 -0.085 0.000 2.585 236 L HA 0.172 4.512 4.340 0.001 0.000 0.226 236 L C 1.281 178.065 176.870 -0.143 0.000 1.113 236 L CA 0.216 54.989 54.840 -0.112 0.000 0.876 236 L CB -0.738 41.240 42.059 -0.136 0.000 1.072 236 L HN -0.105 nan 8.230 nan 0.000 0.468 237 L N 2.157 123.293 121.223 -0.145 0.000 2.453 237 L HA 0.088 4.429 4.340 0.001 0.000 0.272 237 L C -0.478 176.287 176.870 -0.176 0.000 1.182 237 L CA -0.958 53.763 54.840 -0.199 0.000 0.858 237 L CB 0.180 42.104 42.059 -0.226 0.000 1.120 237 L HN 0.049 nan 8.230 nan 0.000 0.474 238 P HA -0.135 nan 4.420 nan 0.000 0.218 238 P C -0.560 176.764 177.300 0.040 0.000 1.149 238 P CA 1.439 64.499 63.100 -0.065 0.000 0.817 238 P CB 0.097 31.792 31.700 -0.008 0.000 0.785 239 Y N -2.190 118.100 120.300 -0.018 0.000 2.588 239 Y HA 0.743 5.293 4.550 0.000 0.000 0.343 239 Y C -2.982 172.919 175.900 0.001 0.000 1.065 239 Y CA -3.717 54.378 58.100 -0.008 0.000 1.038 239 Y CB -0.441 38.013 38.460 -0.010 0.000 1.297 239 Y HN -0.311 nan 8.280 nan 0.000 0.467 240 P HA 0.232 nan 4.420 nan 0.000 0.271 240 P C -0.870 176.539 177.300 0.180 0.000 1.220 240 P CA 0.049 63.218 63.100 0.115 0.000 0.768 240 P CB 1.436 33.195 31.700 0.098 0.000 0.848 241 L N 3.458 124.729 121.223 0.080 0.000 2.334 241 L HA 0.346 4.686 4.340 0.001 0.000 0.277 241 L C 0.976 177.901 176.870 0.093 0.000 1.075 241 L CA -0.526 54.375 54.840 0.101 0.000 0.804 241 L CB 0.761 42.832 42.059 0.020 0.000 1.174 241 L HN 0.250 nan 8.230 nan 0.000 0.438 242 K N 2.401 122.865 120.400 0.106 0.000 2.293 242 K HA 0.224 4.544 4.320 0.001 0.000 0.267 242 K C -0.560 176.097 176.600 0.094 0.000 1.010 242 K CA -0.658 55.683 56.287 0.091 0.000 0.875 242 K CB 1.668 34.224 32.500 0.094 0.000 1.106 242 K HN 0.409 nan 8.250 nan 0.000 0.450 243 E N 2.333 122.589 120.200 0.094 0.000 2.417 243 E HA -0.012 4.338 4.350 0.001 0.000 0.261 243 E C 0.186 176.882 176.600 0.159 0.000 1.000 243 E CA 0.162 56.636 56.400 0.125 0.000 0.919 243 E CB 0.994 30.760 29.700 0.110 0.000 0.955 243 E HN 0.660 nan 8.360 nan 0.000 0.455 244 A N 5.055 128.020 122.820 0.241 0.000 2.169 244 A HA 0.155 4.475 4.320 0.001 0.000 0.210 244 A C 0.092 177.875 177.584 0.332 0.000 1.168 244 A CA -0.172 52.036 52.037 0.285 0.000 0.813 244 A CB 0.065 19.265 19.000 0.335 0.000 0.861 244 A HN 0.616 nan 8.150 nan 0.000 0.481 245 F N 0.311 120.366 119.950 0.175 0.000 2.436 245 F HA 0.636 5.163 4.527 0.000 0.000 0.340 245 F C 0.140 175.913 175.800 -0.045 0.000 1.113 245 F CA -0.489 57.520 58.000 0.014 0.000 1.022 245 F CB 1.596 40.517 39.000 -0.133 0.000 1.128 245 F HN -0.044 nan 8.300 nan 0.000 0.466 246 S N 5.385 120.835 115.700 -0.417 0.000 2.595 246 S HA 0.813 5.283 4.470 0.001 0.000 0.281 246 S C -2.159 171.988 174.600 -0.756 0.000 1.117 246 S CA -0.617 57.356 58.200 -0.378 0.000 0.873 246 S CB 1.512 64.600 63.200 -0.187 0.000 1.108 246 S HN 0.715 nan 8.310 nan 0.000 0.477 247 L N 4.167 124.895 121.223 -0.825 0.000 2.436 247 L HA 0.686 5.026 4.340 0.001 0.000 0.268 247 L C -1.325 174.824 176.870 -1.202 0.000 0.974 247 L CA -0.084 54.247 54.840 -0.848 0.000 0.826 247 L CB 1.731 43.551 42.059 -0.398 0.000 1.291 247 L HN 0.858 nan 8.230 nan 0.000 0.406 248 H N 2.205 120.741 119.070 -0.890 0.000 2.946 248 H HA 0.796 5.353 4.556 0.001 0.000 0.365 248 H C -1.128 173.585 175.328 -1.025 0.000 1.197 248 H CA -0.770 54.676 56.048 -1.003 0.000 1.131 248 H CB 2.270 31.243 29.762 -1.315 0.000 1.849 248 H HN 0.602 nan 8.280 nan 0.000 0.555 249 S N -0.331 115.056 115.700 -0.522 0.000 2.752 249 S HA 0.627 5.097 4.470 0.001 0.000 0.284 249 S C -1.326 173.265 174.600 -0.014 0.000 1.189 249 S CA -0.752 57.312 58.200 -0.228 0.000 0.835 249 S CB 2.009 65.085 63.200 -0.206 0.000 1.192 249 S HN 0.613 nan 8.310 nan 0.000 0.506 250 R N 0.574 121.123 120.500 0.081 0.000 2.740 250 R HA 0.523 4.863 4.340 0.001 0.000 0.273 250 R C -1.204 175.130 176.300 0.056 0.000 0.998 250 R CA -0.821 55.337 56.100 0.098 0.000 0.900 250 R CB 1.286 31.686 30.300 0.167 0.000 1.223 250 R HN 0.516 nan 8.270 nan 0.000 0.466 251 L N 2.388 123.638 121.223 0.045 0.000 2.455 251 L HA 0.065 4.405 4.340 0.001 0.000 0.272 251 L C 1.367 178.277 176.870 0.066 0.000 1.174 251 L CA -0.106 54.760 54.840 0.045 0.000 0.869 251 L CB 0.856 42.937 42.059 0.037 0.000 1.130 251 L HN 0.618 nan 8.230 nan 0.000 0.474 252 V N -0.960 119.003 119.914 0.082 0.000 3.645 252 V HA 0.264 4.384 4.120 0.001 0.000 0.275 252 V C 0.438 176.630 176.094 0.162 0.000 1.356 252 V CA -0.016 62.340 62.300 0.093 0.000 1.051 252 V CB -0.409 31.455 31.823 0.069 0.000 0.828 252 V HN 0.847 nan 8.190 nan 0.000 0.441 253 H N -0.811 118.276 119.070 0.028 0.000 3.038 253 H HA 0.728 5.284 4.556 0.001 0.000 0.362 253 H C -2.227 173.132 175.328 0.053 0.000 1.167 253 H CA -0.453 55.616 56.048 0.035 0.000 1.197 253 H CB 2.852 32.627 29.762 0.022 0.000 1.840 253 H HN 0.077 nan 8.280 nan 0.000 0.540 254 V N 4.632 124.389 119.914 -0.262 0.000 2.733 254 V HA 0.326 4.446 4.120 0.001 0.000 0.306 254 V C -1.046 174.887 176.094 -0.268 0.000 1.084 254 V CA -0.758 61.450 62.300 -0.152 0.000 0.905 254 V CB 2.012 33.870 31.823 0.058 0.000 1.010 254 V HN 0.757 nan 8.190 nan 0.000 0.424 255 K N 2.583 122.870 120.400 -0.189 0.000 2.536 255 K HA 0.709 5.030 4.320 0.001 0.000 0.269 255 K C -1.365 175.004 176.600 -0.385 0.000 0.965 255 K CA -1.137 55.000 56.287 -0.249 0.000 0.860 255 K CB 2.959 35.273 32.500 -0.311 0.000 1.423 255 K HN 0.435 nan 8.250 nan 0.000 0.438 256 K N 2.759 122.720 120.400 -0.732 0.000 2.213 256 K HA 0.367 4.688 4.320 0.001 0.000 0.270 256 K C -1.024 175.262 176.600 -0.523 0.000 1.002 256 K CA -0.677 54.962 56.287 -1.080 0.000 0.868 256 K CB 0.827 32.329 32.500 -1.663 0.000 1.093 256 K HN 0.599 nan 8.250 nan 0.000 0.454 257 L N 3.252 124.250 121.223 -0.374 0.000 2.344 257 L HA 0.358 4.699 4.340 0.001 0.000 0.272 257 L C 0.136 176.907 176.870 -0.165 0.000 1.035 257 L CA -1.119 53.602 54.840 -0.197 0.000 0.807 257 L CB 1.709 43.711 42.059 -0.095 0.000 1.237 257 L HN 0.587 nan 8.230 nan 0.000 0.442 258 Q N 1.263 120.997 119.800 -0.110 0.000 2.226 258 Q HA 0.401 4.742 4.340 0.001 0.000 0.256 258 Q C -2.322 173.645 176.000 -0.056 0.000 0.962 258 Q CA -2.110 53.644 55.803 -0.083 0.000 0.887 258 Q CB 1.315 30.011 28.738 -0.069 0.000 1.282 258 Q HN 0.242 nan 8.270 nan 0.000 0.449 259 P HA 0.025 nan 4.420 nan 0.000 0.261 259 P C 0.500 177.775 177.300 -0.042 0.000 1.183 259 P CA 1.233 64.308 63.100 -0.042 0.000 0.761 259 P CB 0.326 32.005 31.700 -0.034 0.000 0.785 260 G N 2.156 110.927 108.800 -0.049 0.000 2.284 260 G HA2 -0.189 3.771 3.960 0.001 0.000 0.216 260 G HA3 -0.189 3.771 3.960 0.001 0.000 0.216 260 G C 0.054 174.932 174.900 -0.036 0.000 1.009 260 G CA -0.464 44.609 45.100 -0.044 0.000 0.625 260 G HN 0.532 nan 8.290 nan 0.000 0.501 261 E N 1.501 121.684 120.200 -0.028 0.000 2.392 261 E HA 0.414 4.765 4.350 0.001 0.000 0.264 261 E C 0.181 176.787 176.600 0.011 0.000 1.024 261 E CA 0.306 56.699 56.400 -0.012 0.000 0.903 261 E CB 0.631 30.322 29.700 -0.016 0.000 0.963 261 E HN 0.388 nan 8.360 nan 0.000 0.432 262 K N 1.006 121.421 120.400 0.024 0.000 2.139 262 K HA 0.579 4.900 4.320 0.001 0.000 0.243 262 K C -0.826 175.827 176.600 0.087 0.000 0.983 262 K CA -0.831 55.492 56.287 0.060 0.000 0.890 262 K CB 1.767 34.290 32.500 0.038 0.000 1.090 262 K HN 0.156 nan 8.250 nan 0.000 0.445 263 V N 0.831 120.831 119.914 0.145 0.000 2.709 263 V HA 0.323 4.444 4.120 0.001 0.000 0.308 263 V C 0.015 176.133 176.094 0.040 0.000 1.062 263 V CA -0.567 61.784 62.300 0.085 0.000 0.901 263 V CB 1.494 33.372 31.823 0.092 0.000 1.003 263 V HN 1.051 nan 8.190 nan 0.000 0.425 264 S N 2.612 118.279 115.700 -0.054 0.000 3.654 264 S HA -0.188 4.282 4.470 0.001 0.000 0.640 264 S C -0.302 174.228 174.600 -0.117 0.000 2.223 264 S CA 0.091 58.210 58.200 -0.135 0.000 2.391 264 S CB -0.664 62.524 63.200 -0.020 0.000 0.328 264 S HN 0.628 nan 8.310 nan 0.000 1.790 265 F N 1.803 121.792 119.950 0.064 0.000 2.602 265 F HA 0.375 4.903 4.527 0.000 0.000 0.367 265 F C 1.985 177.820 175.800 0.059 0.000 1.126 265 F CA 1.282 59.319 58.000 0.061 0.000 1.321 265 F CB 0.052 39.093 39.000 0.070 0.000 1.094 265 F HN 1.113 nan 8.300 nan 0.000 0.594 266 G N 1.785 110.739 108.800 0.258 0.000 2.212 266 G HA2 -0.173 3.788 3.960 0.001 0.000 0.266 266 G HA3 -0.173 3.788 3.960 0.001 0.000 0.266 266 G C 0.751 175.719 174.900 0.113 0.000 0.978 266 G CA 0.117 45.312 45.100 0.158 0.000 0.632 266 G HN 1.947 nan 8.290 nan 0.000 0.537 267 A N -1.123 121.759 122.820 0.103 0.000 2.748 267 A HA -0.038 4.282 4.320 0.001 0.000 0.297 267 A C 2.250 179.888 177.584 0.091 0.000 1.508 267 A CA 2.675 54.760 52.037 0.080 0.000 0.799 267 A CB -2.383 16.651 19.000 0.055 0.000 1.011 267 A HN 2.462 nan 8.150 nan 0.000 0.500 268 T N -3.856 110.769 114.554 0.118 0.000 3.035 268 T HA 0.168 4.519 4.350 0.001 0.000 0.268 268 T C 0.450 175.244 174.700 0.157 0.000 1.109 268 T CA 1.449 63.621 62.100 0.122 0.000 1.119 268 T CB -0.144 68.800 68.868 0.128 0.000 0.900 268 T HN 1.199 nan 8.240 nan 0.000 0.503 269 Y N 1.347 121.668 120.300 0.036 0.000 2.393 269 Y HA 0.537 5.087 4.550 0.000 0.000 0.341 269 Y C -0.996 174.915 175.900 0.019 0.000 0.988 269 Y CA -0.841 57.278 58.100 0.033 0.000 1.078 269 Y CB 2.084 40.564 38.460 0.032 0.000 1.203 269 Y HN -0.039 nan 8.280 nan 0.000 0.453 270 T N 5.394 119.565 114.554 -0.638 0.000 2.879 270 T HA 0.615 4.965 4.350 0.001 0.000 0.290 270 T C -0.738 173.583 174.700 -0.630 0.000 0.993 270 T CA -0.594 61.258 62.100 -0.414 0.000 0.975 270 T CB 1.118 69.853 68.868 -0.222 0.000 0.981 270 T HN 0.847 nan 8.240 nan 0.000 0.439 271 A N 2.798 125.463 122.820 -0.260 0.000 2.491 271 A HA 0.282 4.602 4.320 0.001 0.000 0.261 271 A C 1.182 178.696 177.584 -0.117 0.000 1.101 271 A CA -0.119 51.856 52.037 -0.105 0.000 0.772 271 A CB 0.239 19.271 19.000 0.053 0.000 1.043 271 A HN 0.834 nan 8.150 nan 0.000 0.501 272 Q N 0.909 120.646 119.800 -0.105 0.000 2.137 272 Q HA 0.056 4.396 4.340 0.001 0.000 0.198 272 Q C 1.246 177.225 176.000 -0.035 0.000 0.960 272 Q CA 1.846 57.605 55.803 -0.072 0.000 0.847 272 Q CB 0.059 28.762 28.738 -0.059 0.000 0.915 272 Q HN 0.966 nan 8.270 nan 0.000 0.448 273 T N -3.688 110.858 114.554 -0.014 0.000 2.693 273 T HA 0.396 4.747 4.350 0.001 0.000 0.278 273 T C -0.640 174.055 174.700 -0.008 0.000 0.994 273 T CA -1.032 61.065 62.100 -0.005 0.000 1.033 273 T CB 1.064 69.939 68.868 0.012 0.000 1.342 273 T HN -0.044 nan 8.240 nan 0.000 0.538 274 E N 1.456 121.650 120.200 -0.010 0.000 2.265 274 E HA 0.264 4.615 4.350 0.001 0.000 0.272 274 E C -0.272 176.319 176.600 -0.015 0.000 1.067 274 E CA -0.212 56.163 56.400 -0.042 0.000 0.900 274 E CB 0.179 29.860 29.700 -0.031 0.000 1.017 274 E HN 0.636 nan 8.360 nan 0.000 0.431 275 E N 3.143 123.302 120.200 -0.068 0.000 2.408 275 E HA 0.309 4.659 4.350 0.001 0.000 0.275 275 E C -1.347 175.186 176.600 -0.112 0.000 0.935 275 E CA -1.053 55.359 56.400 0.022 0.000 0.775 275 E CB 0.658 30.414 29.700 0.094 0.000 1.277 275 E HN 0.234 nan 8.360 nan 0.000 0.455 276 W N 1.843 123.142 121.300 -0.002 0.000 2.351 276 W HA 0.419 5.079 4.660 0.000 0.000 0.311 276 W C -0.458 176.042 176.519 -0.033 0.000 1.168 276 W CA -0.567 56.764 57.345 -0.024 0.000 1.200 276 W CB 0.914 30.356 29.460 -0.030 0.000 1.221 276 W HN 0.336 nan 8.180 nan 0.000 0.519 277 I N 3.360 123.985 120.570 0.092 0.000 2.404 277 I HA 0.513 4.684 4.170 0.001 0.000 0.293 277 I C 0.603 176.731 176.117 0.018 0.000 0.992 277 I CA -0.774 60.543 61.300 0.027 0.000 1.149 277 I CB 0.869 38.852 38.000 -0.029 0.000 1.315 277 I HN 0.531 nan 8.210 nan 0.000 0.446 278 G N 3.917 112.726 108.800 0.016 0.000 2.420 278 G HA2 0.652 4.613 3.960 0.001 0.000 0.331 278 G HA3 0.652 4.613 3.960 0.001 0.000 0.331 278 G C -0.858 174.047 174.900 0.008 0.000 1.168 278 G CA -0.260 44.847 45.100 0.013 0.000 0.936 278 G HN 0.490 nan 8.290 nan 0.000 0.479 279 T N 1.737 116.311 114.554 0.034 0.000 2.807 279 T HA 0.543 4.893 4.350 0.001 0.000 0.279 279 T C 0.177 174.896 174.700 0.033 0.000 0.993 279 T CA -0.194 61.931 62.100 0.041 0.000 0.970 279 T CB 1.048 69.968 68.868 0.088 0.000 0.950 279 T HN 0.598 nan 8.240 nan 0.000 0.441 280 I N 0.959 121.530 120.570 0.002 0.000 2.603 280 I HA 0.605 4.775 4.170 0.001 0.000 0.300 280 I C -2.498 173.607 176.117 -0.021 0.000 1.017 280 I CA -3.330 57.959 61.300 -0.018 0.000 1.098 280 I CB 2.505 40.461 38.000 -0.072 0.000 1.279 280 I HN 0.263 nan 8.210 nan 0.000 0.437 281 P HA 0.330 nan 4.420 nan 0.000 0.218 281 P C -0.628 176.650 177.300 -0.036 0.000 1.793 281 P CA 0.347 63.444 63.100 -0.006 0.000 0.941 281 P CB 0.123 31.840 31.700 0.028 0.000 1.919 282 I N -0.058 120.472 120.570 -0.067 0.000 2.692 282 I HA 0.699 4.869 4.170 0.001 0.000 0.293 282 I C -0.753 175.346 176.117 -0.030 0.000 1.200 282 I CA -0.598 60.649 61.300 -0.089 0.000 1.036 282 I CB 2.369 40.239 38.000 -0.216 0.000 1.258 282 I HN 0.165 nan 8.210 nan 0.000 0.421 283 G N 3.923 112.730 108.800 0.012 0.000 2.870 283 G HA2 0.224 4.184 3.960 0.001 0.000 0.299 283 G HA3 0.224 4.184 3.960 0.001 0.000 0.299 283 G C -0.448 174.528 174.900 0.127 0.000 1.324 283 G CA -0.137 44.991 45.100 0.048 0.000 0.808 283 G HN 0.682 nan 8.290 nan 0.000 0.535 284 Y N -1.202 119.189 120.300 0.151 0.000 2.497 284 Y HA 0.317 4.867 4.550 0.001 0.000 0.292 284 Y C 2.357 178.308 175.900 0.084 0.000 1.137 284 Y CA 1.090 59.257 58.100 0.111 0.000 1.285 284 Y CB -0.681 37.818 38.460 0.065 0.000 0.991 284 Y HN 0.346 nan 8.280 nan 0.000 0.556 285 A N 0.283 123.124 122.820 0.035 0.000 2.206 285 A HA -0.039 4.281 4.320 0.001 0.000 0.211 285 A C 1.356 178.968 177.584 0.046 0.000 1.158 285 A CA 1.115 53.202 52.037 0.084 0.000 0.761 285 A CB -0.472 18.522 19.000 -0.011 0.000 0.801 285 A HN 0.520 nan 8.150 nan 0.000 0.473 286 D N -1.405 119.025 120.400 0.049 0.000 2.369 286 D HA 0.249 4.890 4.640 0.001 0.000 0.211 286 D C 1.282 177.638 176.300 0.094 0.000 1.077 286 D CA 0.981 54.992 54.000 0.020 0.000 0.842 286 D CB 0.574 41.377 40.800 0.004 0.000 0.947 286 D HN 0.535 nan 8.370 nan 0.000 0.509 287 G N 0.868 109.757 108.800 0.149 0.000 2.176 287 G HA2 -0.227 3.733 3.960 0.001 0.000 0.232 287 G HA3 -0.227 3.733 3.960 0.001 0.000 0.232 287 G C -0.014 175.011 174.900 0.207 0.000 0.986 287 G CA -0.332 44.856 45.100 0.146 0.000 0.643 287 G HN 0.359 nan 8.290 nan 0.000 0.522 288 W N 3.658 124.981 121.300 0.038 0.000 1.912 288 W HA 0.568 5.229 4.660 0.000 0.000 0.399 288 W C 0.496 177.072 176.519 0.095 0.000 0.800 288 W CA -0.761 56.608 57.345 0.040 0.000 1.593 288 W CB -0.361 29.115 29.460 0.026 0.000 1.769 288 W HN 0.084 nan 8.180 nan 0.000 0.281 289 L N 4.222 125.398 121.223 -0.079 0.000 2.529 289 L HA -0.061 4.279 4.340 0.001 0.000 0.287 289 L C 1.905 178.728 176.870 -0.079 0.000 1.241 289 L CA 0.336 55.141 54.840 -0.058 0.000 0.857 289 L CB 0.310 42.291 42.059 -0.130 0.000 1.113 289 L HN 0.366 nan 8.230 nan 0.000 0.504 290 R N 1.136 121.613 120.500 -0.038 0.000 2.127 290 R HA -0.185 4.155 4.340 0.001 0.000 0.238 290 R C 2.111 178.377 176.300 -0.057 0.000 1.134 290 R CA 1.387 57.473 56.100 -0.023 0.000 0.975 290 R CB -0.321 29.917 30.300 -0.103 0.000 0.865 290 R HN 0.512 nan 8.270 nan 0.000 0.447 291 R N 1.247 121.686 120.500 -0.101 0.000 2.249 291 R HA -0.084 4.257 4.340 0.001 0.000 0.230 291 R C 1.249 177.521 176.300 -0.046 0.000 1.121 291 R CA 0.869 56.910 56.100 -0.098 0.000 0.997 291 R CB -0.081 30.128 30.300 -0.151 0.000 0.867 291 R HN 0.235 nan 8.270 nan 0.000 0.465 292 L N 1.473 122.648 121.223 -0.081 0.000 2.627 292 L HA -0.006 4.334 4.340 0.001 0.000 0.232 292 L C 2.092 179.027 176.870 0.109 0.000 1.150 292 L CA 0.081 54.919 54.840 -0.004 0.000 0.917 292 L CB -0.108 41.643 42.059 -0.513 0.000 1.104 292 L HN 0.346 nan 8.230 nan 0.000 0.445 293 Q N -0.758 119.083 119.800 0.068 0.000 2.364 293 Q HA -0.212 4.128 4.340 0.001 0.000 0.209 293 Q C 0.878 176.838 176.000 -0.066 0.000 0.977 293 Q CA 1.592 57.380 55.803 -0.025 0.000 0.885 293 Q CB -0.223 28.425 28.738 -0.150 0.000 0.941 293 Q HN 0.549 nan 8.270 nan 0.000 0.464 294 H N -1.216 118.018 119.070 0.273 0.000 2.520 294 H HA 0.242 4.798 4.556 0.001 0.000 0.284 294 H C -0.533 174.871 175.328 0.127 0.000 1.037 294 H CA -0.694 55.491 56.048 0.228 0.000 1.168 294 H CB 0.342 30.282 29.762 0.296 0.000 1.497 294 H HN 0.175 nan 8.280 nan 0.000 0.547 295 F N 1.893 121.757 119.950 -0.143 0.000 2.272 295 F HA 0.240 4.767 4.527 0.000 0.000 0.316 295 F C 0.649 176.467 175.800 0.031 0.000 1.068 295 F CA -0.773 57.048 58.000 -0.299 0.000 1.114 295 F CB 0.698 39.386 39.000 -0.519 0.000 1.611 295 F HN 0.145 nan 8.300 nan 0.000 0.519 296 H N -0.688 117.966 119.070 -0.693 0.000 2.990 296 H HA 0.635 5.191 4.556 0.001 0.000 0.343 296 H C -1.571 173.567 175.328 -0.316 0.000 1.270 296 H CA -0.826 54.986 56.048 -0.395 0.000 1.118 296 H CB 0.630 30.154 29.762 -0.398 0.000 1.861 296 H HN 0.594 nan 8.280 nan 0.000 0.544 297 V N -0.910 118.934 119.914 -0.117 0.000 3.164 297 V HA 0.661 4.782 4.120 0.001 0.000 0.313 297 V C -0.729 175.347 176.094 -0.030 0.000 1.188 297 V CA -1.255 60.979 62.300 -0.110 0.000 1.058 297 V CB 1.994 33.762 31.823 -0.093 0.000 1.110 297 V HN 0.647 nan 8.190 nan 0.000 0.453 298 L N 1.663 122.860 121.223 -0.043 0.000 2.322 298 L HA 0.829 5.169 4.340 0.001 0.000 0.281 298 L C -0.771 176.085 176.870 -0.023 0.000 1.014 298 L CA -0.782 54.051 54.840 -0.012 0.000 0.815 298 L CB 1.674 43.730 42.059 -0.004 0.000 1.247 298 L HN 0.608 nan 8.230 nan 0.000 0.421 299 V N 2.753 122.658 119.914 -0.015 0.000 2.655 299 V HA 0.301 4.421 4.120 0.001 0.000 0.301 299 V C -0.453 175.630 176.094 -0.017 0.000 1.082 299 V CA -0.101 62.189 62.300 -0.018 0.000 0.899 299 V CB 1.748 33.559 31.823 -0.021 0.000 1.014 299 V HN 0.920 nan 8.190 nan 0.000 0.429 300 D N 4.802 125.193 120.400 -0.016 0.000 2.800 300 D HA -0.125 4.515 4.640 0.001 0.000 0.232 300 D C 1.086 177.375 176.300 -0.017 0.000 1.137 300 D CA 2.154 56.142 54.000 -0.020 0.000 0.718 300 D CB -1.110 39.672 40.800 -0.030 0.000 1.084 300 D HN 2.080 nan 8.370 nan 0.000 0.432 301 G N -0.881 107.912 108.800 -0.011 0.000 2.155 301 G HA2 -0.343 3.617 3.960 0.001 0.000 0.257 301 G HA3 -0.343 3.617 3.960 0.001 0.000 0.257 301 G C 0.177 175.071 174.900 -0.010 0.000 0.983 301 G CA 0.793 45.888 45.100 -0.008 0.000 0.676 301 G HN 0.630 nan 8.290 nan 0.000 0.528 302 Q N -0.754 119.039 119.800 -0.013 0.000 2.433 302 Q HA 0.580 4.920 4.340 0.001 0.000 0.279 302 Q C -0.286 175.707 176.000 -0.012 0.000 1.105 302 Q CA -0.978 54.815 55.803 -0.018 0.000 0.815 302 Q CB 1.750 30.474 28.738 -0.023 0.000 1.403 302 Q HN 0.246 nan 8.270 nan 0.000 0.435 303 K N 0.822 121.206 120.400 -0.028 0.000 2.322 303 K HA 0.537 4.857 4.320 0.001 0.000 0.283 303 K C -0.958 175.627 176.600 -0.025 0.000 1.042 303 K CA -0.212 56.061 56.287 -0.024 0.000 0.958 303 K CB 0.870 33.270 32.500 -0.166 0.000 0.984 303 K HN 0.556 nan 8.250 nan 0.000 0.473 304 A N 5.419 128.246 122.820 0.012 0.000 2.332 304 A HA 0.420 4.740 4.320 0.001 0.000 0.300 304 A C -2.482 175.118 177.584 0.026 0.000 1.153 304 A CA -1.768 50.272 52.037 0.006 0.000 0.764 304 A CB 0.737 19.737 19.000 -0.000 0.000 1.174 304 A HN 0.433 nan 8.150 nan 0.000 0.467 305 P HA 0.263 nan 4.420 nan 0.000 0.275 305 P C -0.360 176.946 177.300 0.011 0.000 1.228 305 P CA 0.048 63.168 63.100 0.033 0.000 0.786 305 P CB 0.878 32.595 31.700 0.028 0.000 0.927 306 I N 2.194 122.788 120.570 0.039 0.000 2.529 306 I HA 0.115 4.285 4.170 0.001 0.000 0.284 306 I C 0.841 176.919 176.117 -0.064 0.000 1.082 306 I CA -0.337 60.978 61.300 0.024 0.000 1.406 306 I CB 1.202 39.272 38.000 0.117 0.000 1.405 306 I HN 0.110 nan 8.210 nan 0.000 0.548 307 V N 7.101 126.913 119.914 -0.170 0.000 2.417 307 V HA 0.879 4.999 4.120 0.001 0.000 0.291 307 V C 0.293 176.232 176.094 -0.258 0.000 1.024 307 V CA 0.559 62.614 62.300 -0.409 0.000 0.861 307 V CB 0.666 31.987 31.823 -0.838 0.000 0.985 307 V HN 1.074 nan 8.190 nan 0.000 0.436 308 G N 6.417 115.135 108.800 -0.136 0.000 2.741 308 G HA2 -0.197 3.763 3.960 0.001 0.000 0.222 308 G HA3 -0.197 3.763 3.960 0.001 0.000 0.222 308 G C -0.319 174.599 174.900 0.030 0.000 1.364 308 G CA -0.030 45.084 45.100 0.024 0.000 0.866 308 G HN 1.076 nan 8.290 nan 0.000 0.555 309 R N -0.844 119.709 120.500 0.089 0.000 2.539 309 R HA 0.475 4.815 4.340 0.001 0.000 0.275 309 R C 0.651 177.053 176.300 0.171 0.000 1.077 309 R CA -0.443 55.733 56.100 0.126 0.000 1.097 309 R CB 0.617 31.031 30.300 0.190 0.000 1.018 309 R HN 0.443 nan 8.270 nan 0.000 0.483 310 I N 2.042 122.730 120.570 0.196 0.000 2.529 310 I HA 0.040 4.210 4.170 0.001 0.000 0.284 310 I C 0.380 176.714 176.117 0.361 0.000 1.082 310 I CA -0.261 61.191 61.300 0.255 0.000 1.406 310 I CB 0.807 38.977 38.000 0.283 0.000 1.405 310 I HN 0.566 nan 8.210 nan 0.000 0.548 311 C N 5.116 124.577 119.300 0.268 0.000 2.352 311 C HA 0.211 4.671 4.460 0.001 0.000 0.387 311 C C 1.917 176.746 174.990 -0.268 0.000 1.294 311 C CA -0.538 58.622 59.018 0.236 0.000 2.137 311 C CB 1.338 29.224 27.740 0.243 0.000 2.146 311 C HN 0.898 nan 8.230 nan 0.000 0.559 312 M N 0.921 120.153 119.600 -0.614 0.000 2.159 312 M HA -0.118 4.362 4.480 0.001 0.000 0.263 312 M C 0.703 176.715 176.300 -0.481 0.000 1.063 312 M CA 1.976 56.582 55.300 -1.156 0.000 1.110 312 M CB -0.110 32.112 32.600 -0.631 0.000 1.374 312 M HN 0.697 nan 8.290 nan 0.000 0.411 313 D N -0.577 119.698 120.400 -0.209 0.000 2.500 313 D HA 0.123 4.763 4.640 0.001 0.000 0.217 313 D C -0.131 176.141 176.300 -0.047 0.000 1.159 313 D CA 0.156 54.096 54.000 -0.099 0.000 0.828 313 D CB 0.559 41.327 40.800 -0.053 0.000 1.039 313 D HN 0.548 nan 8.370 nan 0.000 0.512 314 Q N 0.079 119.863 119.800 -0.027 0.000 2.630 314 Q HA 0.610 4.950 4.340 0.001 0.000 0.295 314 Q C -0.860 175.161 176.000 0.036 0.000 0.944 314 Q CA -1.036 54.767 55.803 0.001 0.000 0.766 314 Q CB 2.369 31.110 28.738 0.003 0.000 1.471 314 Q HN 0.169 nan 8.270 nan 0.000 0.416 315 C N -1.178 118.141 119.300 0.032 0.000 3.288 315 C HA 0.900 5.360 4.460 0.001 0.000 0.318 315 C C -1.233 173.768 174.990 0.019 0.000 1.356 315 C CA -0.763 58.288 59.018 0.055 0.000 1.359 315 C CB 1.005 28.819 27.740 0.124 0.000 1.688 315 C HN 0.895 nan 8.230 nan 0.000 0.467 316 M N 2.356 121.958 119.600 0.004 0.000 2.508 316 M HA 0.816 5.296 4.480 0.001 0.000 0.327 316 M C -0.255 176.016 176.300 -0.048 0.000 1.160 316 M CA -0.762 54.522 55.300 -0.027 0.000 0.980 316 M CB 1.625 34.195 32.600 -0.051 0.000 1.693 316 M HN 0.836 nan 8.290 nan 0.000 0.452 317 I N -1.539 119.002 120.570 -0.048 0.000 2.769 317 I HA 0.662 4.832 4.170 0.001 0.000 0.298 317 I C -0.678 175.412 176.117 -0.046 0.000 1.128 317 I CA -1.096 60.175 61.300 -0.049 0.000 1.031 317 I CB 2.141 40.128 38.000 -0.020 0.000 1.235 317 I HN 0.646 nan 8.210 nan 0.000 0.423 318 R N 5.084 125.554 120.500 -0.048 0.000 2.267 318 R HA 0.529 4.869 4.340 0.001 0.000 0.319 318 R C -1.244 175.076 176.300 0.033 0.000 1.067 318 R CA -0.451 55.648 56.100 -0.002 0.000 0.936 318 R CB 0.594 30.899 30.300 0.008 0.000 1.006 318 R HN 0.730 nan 8.270 nan 0.000 0.452 319 L N 7.237 128.504 121.223 0.073 0.000 2.399 319 L HA 0.321 4.661 4.340 0.001 0.000 0.266 319 L C -0.935 175.977 176.870 0.069 0.000 1.114 319 L CA -1.975 52.904 54.840 0.064 0.000 0.804 319 L CB 1.321 43.431 42.059 0.085 0.000 1.146 319 L HN 0.583 nan 8.230 nan 0.000 0.451 320 P HA -0.053 nan 4.420 nan 0.000 0.216 320 P C 0.476 177.777 177.300 0.001 0.000 1.153 320 P CA 1.034 64.139 63.100 0.009 0.000 0.848 320 P CB 0.511 32.197 31.700 -0.022 0.000 0.787 321 G N -0.936 107.811 108.800 -0.089 0.000 2.650 321 G HA2 0.421 4.382 3.960 0.001 0.000 0.310 321 G HA3 0.421 4.382 3.960 0.001 0.000 0.310 321 G C -3.225 171.295 174.900 -0.633 0.000 1.270 321 G CA -0.851 44.066 45.100 -0.305 0.000 0.810 321 G HN -0.165 nan 8.290 nan 0.000 0.493 322 P HA 0.475 nan 4.420 nan 0.000 0.276 322 P C -1.213 175.776 177.300 -0.518 0.000 1.243 322 P CA 0.064 62.419 63.100 -1.242 0.000 0.768 322 P CB 1.537 32.191 31.700 -1.743 0.000 0.856 323 L N 6.079 127.128 121.223 -0.290 0.000 2.354 323 L HA 0.606 4.946 4.340 0.001 0.000 0.264 323 L C -2.076 174.740 176.870 -0.089 0.000 1.008 323 L CA -2.103 52.644 54.840 -0.154 0.000 0.819 323 L CB 1.605 43.608 42.059 -0.093 0.000 1.339 323 L HN 0.302 nan 8.230 nan 0.000 0.420 324 P HA 0.197 nan 4.420 nan 0.000 0.278 324 P C -0.638 176.665 177.300 0.005 0.000 1.238 324 P CA -0.344 62.742 63.100 -0.023 0.000 0.794 324 P CB 1.059 32.744 31.700 -0.024 0.000 0.955 325 V N 1.898 121.828 119.914 0.027 0.000 2.763 325 V HA 0.298 4.418 4.120 0.001 0.000 0.306 325 V C 1.756 177.871 176.094 0.035 0.000 1.059 325 V CA 1.819 64.146 62.300 0.046 0.000 1.138 325 V CB -0.167 31.697 31.823 0.068 0.000 0.940 325 V HN 1.102 nan 8.190 nan 0.000 0.489 326 G N 3.363 112.189 108.800 0.042 0.000 2.195 326 G HA2 -0.222 3.738 3.960 0.001 0.000 0.224 326 G HA3 -0.222 3.738 3.960 0.001 0.000 0.224 326 G C 0.345 175.271 174.900 0.045 0.000 0.990 326 G CA 0.003 45.129 45.100 0.043 0.000 0.639 326 G HN 0.756 nan 8.290 nan 0.000 0.514 327 T N 2.074 116.647 114.554 0.031 0.000 2.867 327 T HA 0.331 4.681 4.350 0.001 0.000 0.297 327 T C 0.629 175.352 174.700 0.039 0.000 0.989 327 T CA 0.705 62.818 62.100 0.022 0.000 1.159 327 T CB 1.147 70.016 68.868 0.001 0.000 0.928 327 T HN 0.533 nan 8.240 nan 0.000 0.538 328 K N 3.132 123.563 120.400 0.051 0.000 2.448 328 K HA 0.251 4.572 4.320 0.001 0.000 0.278 328 K C -0.830 175.781 176.600 0.018 0.000 1.009 328 K CA -0.277 56.051 56.287 0.069 0.000 0.995 328 K CB 0.340 32.891 32.500 0.085 0.000 0.917 328 K HN 0.316 nan 8.250 nan 0.000 0.481 329 V N 3.411 123.317 119.914 -0.014 0.000 2.604 329 V HA 0.273 4.393 4.120 0.001 0.000 0.305 329 V C -0.501 175.538 176.094 -0.091 0.000 1.043 329 V CA -0.802 61.463 62.300 -0.059 0.000 0.888 329 V CB 2.102 33.869 31.823 -0.092 0.000 0.995 329 V HN 0.857 nan 8.190 nan 0.000 0.429 330 T N 5.503 120.010 114.554 -0.078 0.000 2.786 330 T HA 0.407 4.758 4.350 0.001 0.000 0.283 330 T C 0.683 175.254 174.700 -0.216 0.000 0.992 330 T CA -0.406 61.626 62.100 -0.113 0.000 0.954 330 T CB 1.238 70.120 68.868 0.025 0.000 0.934 330 T HN 0.320 nan 8.240 nan 0.000 0.440 331 L N 2.785 123.786 121.223 -0.371 0.000 2.202 331 L HA 0.427 4.768 4.340 0.001 0.000 0.205 331 L C 0.590 177.393 176.870 -0.113 0.000 1.083 331 L CA 1.209 55.828 54.840 -0.368 0.000 0.790 331 L CB -0.293 41.269 42.059 -0.828 0.000 0.942 331 L HN 0.589 nan 8.230 nan 0.000 0.452 332 I N -0.717 119.734 120.570 -0.198 0.000 2.500 332 I HA 0.571 4.742 4.170 0.001 0.000 0.286 332 I C 0.193 176.220 176.117 -0.151 0.000 1.063 332 I CA -0.312 60.955 61.300 -0.054 0.000 1.062 332 I CB 1.785 39.818 38.000 0.055 0.000 1.223 332 I HN 0.186 nan 8.210 nan 0.000 0.435 333 G N 5.333 114.108 108.800 -0.042 0.000 2.320 333 G HA2 0.078 4.038 3.960 0.001 0.000 0.274 333 G HA3 0.078 4.038 3.960 0.001 0.000 0.274 333 G C -1.834 173.080 174.900 0.023 0.000 1.324 333 G CA -0.958 44.133 45.100 -0.016 0.000 0.957 333 G HN 0.640 nan 8.290 nan 0.000 0.481 334 R N 0.223 120.749 120.500 0.043 0.000 2.637 334 R HA 0.717 5.057 4.340 0.001 0.000 0.291 334 R C -1.153 175.168 176.300 0.035 0.000 0.963 334 R CA -0.551 55.570 56.100 0.036 0.000 0.901 334 R CB 1.507 31.823 30.300 0.027 0.000 1.160 334 R HN 0.573 nan 8.270 nan 0.000 0.457 335 Q N 2.446 122.260 119.800 0.023 0.000 2.295 335 Q HA 0.295 4.635 4.340 0.001 0.000 0.259 335 Q C -0.167 175.837 176.000 0.007 0.000 0.966 335 Q CA 0.178 55.990 55.803 0.014 0.000 0.763 335 Q CB 2.080 30.825 28.738 0.013 0.000 1.283 335 Q HN 1.043 nan 8.270 nan 0.000 0.445 336 G N 3.315 112.116 108.800 0.002 0.000 2.602 336 G HA2 -0.336 3.624 3.960 0.001 0.000 0.310 336 G HA3 -0.336 3.624 3.960 0.001 0.000 0.310 336 G C 0.196 175.097 174.900 0.003 0.000 1.183 336 G CA 0.580 45.680 45.100 -0.000 0.000 0.979 336 G HN 0.712 nan 8.290 nan 0.000 0.545 337 D N 1.885 122.286 120.400 0.003 0.000 2.369 337 D HA 0.202 4.843 4.640 0.001 0.000 0.211 337 D C 0.504 176.810 176.300 0.010 0.000 1.077 337 D CA 0.288 54.291 54.000 0.005 0.000 0.842 337 D CB 0.424 41.225 40.800 0.002 0.000 0.947 337 D HN 0.393 nan 8.370 nan 0.000 0.509 338 E N 0.761 120.969 120.200 0.012 0.000 2.242 338 E HA 0.451 4.801 4.350 0.001 0.000 0.275 338 E C -0.203 176.415 176.600 0.032 0.000 1.002 338 E CA -0.655 55.758 56.400 0.021 0.000 0.841 338 E CB 2.913 32.624 29.700 0.019 0.000 1.109 338 E HN -0.214 nan 8.360 nan 0.000 0.394 339 V N 2.997 122.939 119.914 0.046 0.000 2.888 339 V HA 0.462 4.582 4.120 0.001 0.000 0.309 339 V C -0.376 175.764 176.094 0.077 0.000 1.114 339 V CA -0.691 61.641 62.300 0.053 0.000 0.940 339 V CB 2.161 34.014 31.823 0.049 0.000 1.021 339 V HN 0.513 nan 8.190 nan 0.000 0.426 340 I N 3.437 124.052 120.570 0.075 0.000 2.439 340 I HA 0.449 4.619 4.170 0.001 0.000 0.283 340 I C 0.195 176.377 176.117 0.109 0.000 1.023 340 I CA -0.176 61.191 61.300 0.112 0.000 1.100 340 I CB 2.113 40.170 38.000 0.095 0.000 1.238 340 I HN 0.763 nan 8.210 nan 0.000 0.445 341 S N 5.452 121.223 115.700 0.118 0.000 2.713 341 S HA 0.535 5.005 4.470 0.001 0.000 0.283 341 S C 1.079 175.736 174.600 0.095 0.000 1.161 341 S CA -0.780 57.478 58.200 0.096 0.000 0.999 341 S CB 1.887 65.134 63.200 0.079 0.000 1.039 341 S HN 0.562 nan 8.310 nan 0.000 0.548 342 I N 0.650 121.265 120.570 0.075 0.000 2.286 342 I HA -0.172 3.998 4.170 0.001 0.000 0.248 342 I C 1.527 177.653 176.117 0.015 0.000 1.115 342 I CA 1.375 62.700 61.300 0.041 0.000 1.392 342 I CB -0.479 37.531 38.000 0.017 0.000 1.065 342 I HN 0.649 nan 8.210 nan 0.000 0.418 343 D N 0.781 121.198 120.400 0.029 0.000 2.178 343 D HA -0.177 4.463 4.640 0.001 0.000 0.201 343 D C 1.786 178.102 176.300 0.028 0.000 0.980 343 D CA 1.045 55.059 54.000 0.022 0.000 0.842 343 D CB -0.213 40.605 40.800 0.031 0.000 0.948 343 D HN 0.301 nan 8.370 nan 0.000 0.472 344 D N -0.301 120.137 120.400 0.064 0.000 2.097 344 D HA -0.078 4.562 4.640 0.001 0.000 0.197 344 D C 2.274 178.555 176.300 -0.031 0.000 0.984 344 D CA 0.532 54.599 54.000 0.111 0.000 0.826 344 D CB -0.151 40.799 40.800 0.249 0.000 0.973 344 D HN 0.078 nan 8.370 nan 0.000 0.460 345 V N 1.832 121.678 119.914 -0.114 0.000 2.343 345 V HA -0.240 3.880 4.120 0.001 0.000 0.247 345 V C 2.612 178.533 176.094 -0.290 0.000 1.051 345 V CA 1.787 63.856 62.300 -0.386 0.000 1.036 345 V CB -0.855 30.827 31.823 -0.234 0.000 0.654 345 V HN 0.157 nan 8.190 nan 0.000 0.451 346 A N 0.233 122.965 122.820 -0.148 0.000 1.908 346 A HA -0.291 4.030 4.320 0.001 0.000 0.218 346 A C 2.424 179.948 177.584 -0.100 0.000 1.181 346 A CA 2.240 54.211 52.037 -0.110 0.000 0.627 346 A CB -0.616 18.354 19.000 -0.050 0.000 0.818 346 A HN 0.516 nan 8.150 nan 0.000 0.445 347 R N -1.537 118.924 120.500 -0.064 0.000 2.081 347 R HA -0.233 4.107 4.340 0.001 0.000 0.235 347 R C 2.148 178.418 176.300 -0.049 0.000 1.131 347 R CA 2.064 58.145 56.100 -0.030 0.000 0.960 347 R CB -0.456 29.860 30.300 0.027 0.000 0.856 347 R HN 0.703 nan 8.270 nan 0.000 0.436 348 H N -0.116 118.829 119.070 -0.209 0.000 2.428 348 H HA 0.049 4.606 4.556 0.000 0.000 0.296 348 H C 1.619 176.811 175.328 -0.228 0.000 1.062 348 H CA 1.372 57.281 56.048 -0.233 0.000 1.350 348 H CB 0.106 29.573 29.762 -0.493 0.000 1.403 348 H HN 0.175 nan 8.280 nan 0.000 0.533 349 L N 0.093 121.161 121.223 -0.258 0.000 2.558 349 L HA 0.035 4.376 4.340 0.001 0.000 0.225 349 L C 0.150 176.904 176.870 -0.194 0.000 1.128 349 L CA 0.447 55.134 54.840 -0.255 0.000 0.868 349 L CB 0.007 41.925 42.059 -0.236 0.000 1.006 349 L HN 0.331 nan 8.230 nan 0.000 0.454 350 E N 0.706 120.808 120.200 -0.163 0.000 2.246 350 E HA -0.220 4.130 4.350 0.001 0.000 0.211 350 E C 0.145 176.689 176.600 -0.094 0.000 1.278 350 E CA 0.623 56.954 56.400 -0.115 0.000 0.694 350 E CB -1.075 28.554 29.700 -0.119 0.000 1.166 350 E HN 0.410 nan 8.360 nan 0.000 0.370 351 T N -1.194 113.310 114.554 -0.084 0.000 2.618 351 T HA 0.736 5.086 4.350 0.001 0.000 0.293 351 T C -0.744 173.935 174.700 -0.035 0.000 1.093 351 T CA -0.396 61.665 62.100 -0.065 0.000 1.061 351 T CB 1.143 69.964 68.868 -0.078 0.000 1.498 351 T HN 0.321 nan 8.240 nan 0.000 0.494 352 I N 1.039 121.604 120.570 -0.007 0.000 2.707 352 I HA 0.557 4.728 4.170 0.001 0.000 0.309 352 I C 1.282 177.444 176.117 0.075 0.000 1.001 352 I CA -1.094 60.240 61.300 0.056 0.000 1.129 352 I CB 1.546 39.611 38.000 0.108 0.000 1.308 352 I HN 0.742 nan 8.210 nan 0.000 0.466 353 N N 2.363 121.118 118.700 0.091 0.000 2.205 353 N HA -0.282 4.459 4.740 0.001 0.000 0.186 353 N C 1.319 176.851 175.510 0.036 0.000 1.015 353 N CA 1.677 54.743 53.050 0.028 0.000 0.862 353 N CB -0.992 37.486 38.487 -0.015 0.000 0.986 353 N HN 0.788 nan 8.380 nan 0.000 0.429 354 Y N 0.767 121.043 120.300 -0.038 0.000 2.151 354 Y HA -0.173 4.377 4.550 0.000 0.000 0.284 354 Y C 2.625 178.442 175.900 -0.139 0.000 1.166 354 Y CA 1.726 59.782 58.100 -0.072 0.000 1.163 354 Y CB -0.502 37.901 38.460 -0.096 0.000 0.974 354 Y HN 0.292 nan 8.280 nan 0.000 0.511 355 E N -0.126 120.107 120.200 0.055 0.000 2.208 355 E HA -0.122 4.228 4.350 0.001 0.000 0.193 355 E C 2.050 178.601 176.600 -0.080 0.000 0.988 355 E CA 0.852 57.229 56.400 -0.039 0.000 0.828 355 E CB 0.005 29.675 29.700 -0.049 0.000 0.763 355 E HN 0.266 nan 8.360 nan 0.000 0.478 356 V N 2.208 122.066 119.914 -0.093 0.000 2.223 356 V HA -0.182 3.939 4.120 0.001 0.000 0.244 356 V C -0.662 175.309 176.094 -0.206 0.000 1.045 356 V CA 2.242 64.463 62.300 -0.132 0.000 1.000 356 V CB -1.558 30.191 31.823 -0.124 0.000 0.635 356 V HN 0.376 nan 8.190 nan 0.000 0.445 357 P HA -0.119 nan 4.420 nan 0.000 0.220 357 P C 1.704 178.813 177.300 -0.319 0.000 1.148 357 P CA 1.476 64.218 63.100 -0.596 0.000 0.803 357 P CB -0.264 30.953 31.700 -0.805 0.000 0.782 358 C N -0.487 118.703 119.300 -0.184 0.000 2.432 358 C HA -0.023 4.437 4.460 0.001 0.000 0.280 358 C C 2.630 177.589 174.990 -0.052 0.000 1.353 358 C CA 1.502 60.460 59.018 -0.100 0.000 1.766 358 C CB -1.970 25.707 27.740 -0.104 0.000 1.924 358 C HN 0.317 nan 8.230 nan 0.000 0.509 359 T N 0.697 115.214 114.554 -0.062 0.000 3.067 359 T HA 0.154 4.504 4.350 0.001 0.000 0.257 359 T C 0.621 175.333 174.700 0.020 0.000 1.105 359 T CA 0.396 62.487 62.100 -0.015 0.000 1.104 359 T CB -0.106 68.744 68.868 -0.030 0.000 0.925 359 T HN 0.203 nan 8.240 nan 0.000 0.498 360 I N 4.295 124.868 120.570 0.004 0.000 2.578 360 I HA 0.090 4.261 4.170 0.001 0.000 0.286 360 I C 1.257 177.404 176.117 0.050 0.000 1.126 360 I CA -0.342 60.993 61.300 0.058 0.000 1.380 360 I CB -0.898 37.169 38.000 0.111 0.000 1.408 360 I HN 0.235 nan 8.210 nan 0.000 0.532 361 S N 7.062 122.781 115.700 0.032 0.000 2.587 361 S HA -0.020 4.451 4.470 0.001 0.000 0.260 361 S C 1.372 175.932 174.600 -0.067 0.000 1.353 361 S CA -0.135 58.073 58.200 0.014 0.000 0.995 361 S CB 0.300 63.471 63.200 -0.048 0.000 0.912 361 S HN 0.567 nan 8.310 nan 0.000 0.568 362 Y N -0.102 120.235 120.300 0.062 0.000 2.384 362 Y HA 0.009 4.559 4.550 0.001 0.000 0.289 362 Y C 2.335 178.270 175.900 0.058 0.000 1.152 362 Y CA 1.205 59.343 58.100 0.063 0.000 1.258 362 Y CB -0.619 37.878 38.460 0.063 0.000 0.979 362 Y HN 0.631 nan 8.280 nan 0.000 0.549 363 R N 0.684 120.528 120.500 -1.093 0.000 2.189 363 R HA 0.054 4.394 4.340 0.001 0.000 0.223 363 R C -0.263 175.881 176.300 -0.261 0.000 1.092 363 R CA 0.587 56.263 56.100 -0.706 0.000 0.989 363 R CB -0.035 29.852 30.300 -0.689 0.000 0.876 363 R HN 0.233 nan 8.270 nan 0.000 0.457 364 V N 4.207 124.005 119.914 -0.194 0.000 2.385 364 V HA 0.205 4.325 4.120 0.001 0.000 0.269 364 V C -1.993 174.031 176.094 -0.116 0.000 1.043 364 V CA -1.833 60.394 62.300 -0.122 0.000 0.906 364 V CB 1.136 32.904 31.823 -0.092 0.000 0.995 364 V HN 0.163 nan 8.190 nan 0.000 0.467 365 P HA 0.265 nan 4.420 nan 0.000 0.271 365 P C -0.750 176.399 177.300 -0.252 0.000 1.218 365 P CA -0.565 62.397 63.100 -0.232 0.000 0.780 365 P CB 1.011 32.420 31.700 -0.485 0.000 0.901 366 R N 2.047 122.414 120.500 -0.223 0.000 2.338 366 R HA 0.545 4.886 4.340 0.001 0.000 0.317 366 R C -0.202 175.795 176.300 -0.505 0.000 0.968 366 R CA -0.529 55.338 56.100 -0.389 0.000 0.849 366 R CB 0.532 30.580 30.300 -0.420 0.000 1.128 366 R HN 0.468 nan 8.270 nan 0.000 0.448 367 I N 4.505 124.796 120.570 -0.466 0.000 2.354 367 I HA 0.335 4.505 4.170 0.001 0.000 0.292 367 I C -0.603 175.228 176.117 -0.476 0.000 0.989 367 I CA -0.595 60.493 61.300 -0.354 0.000 1.188 367 I CB 0.914 38.815 38.000 -0.165 0.000 1.342 367 I HN 0.363 nan 8.210 nan 0.000 0.457 368 F N 5.825 125.704 119.950 -0.118 0.000 2.408 368 F HA 0.477 5.005 4.527 0.000 0.000 0.344 368 F C -0.232 175.454 175.800 -0.191 0.000 1.112 368 F CA -0.410 57.568 58.000 -0.037 0.000 1.096 368 F CB 0.894 39.891 39.000 -0.004 0.000 1.129 368 F HN 0.176 nan 8.300 nan 0.000 0.486 369 F N 2.229 122.280 119.950 0.169 0.000 2.458 369 F HA 0.695 5.222 4.527 0.001 0.000 0.336 369 F C -0.108 175.732 175.800 0.066 0.000 1.114 369 F CA -0.847 57.212 58.000 0.097 0.000 0.987 369 F CB 1.960 40.997 39.000 0.062 0.000 1.130 369 F HN 0.266 nan 8.300 nan 0.000 0.458 370 R N 1.087 121.686 120.500 0.165 0.000 2.533 370 R HA 0.423 4.763 4.340 0.001 0.000 0.288 370 R C -1.015 175.267 176.300 -0.029 0.000 1.039 370 R CA -0.976 55.095 56.100 -0.049 0.000 0.909 370 R CB 0.253 30.474 30.300 -0.132 0.000 1.195 370 R HN 0.749 nan 8.270 nan 0.000 0.438 371 H N 2.644 121.755 119.070 0.069 0.000 2.839 371 H HA -0.172 4.385 4.556 0.000 0.000 0.298 371 H C -0.226 175.147 175.328 0.076 0.000 1.224 371 H CA 0.783 56.855 56.048 0.041 0.000 1.144 371 H CB -0.724 29.045 29.762 0.011 0.000 1.372 371 H HN 0.663 nan 8.280 nan 0.000 0.408 372 K N -1.626 118.885 120.400 0.185 0.000 3.209 372 K HA -0.232 4.088 4.320 0.001 0.000 0.289 372 K C 0.093 176.848 176.600 0.258 0.000 1.191 372 K CA 1.673 58.069 56.287 0.181 0.000 0.851 372 K CB -0.760 31.805 32.500 0.108 0.000 1.242 372 K HN 0.848 nan 8.250 nan 0.000 0.480 373 R N -0.943 119.736 120.500 0.298 0.000 2.774 373 R HA 0.547 4.887 4.340 0.001 0.000 0.272 373 R C -0.474 175.877 176.300 0.085 0.000 1.000 373 R CA -1.111 55.123 56.100 0.223 0.000 0.906 373 R CB 1.147 31.521 30.300 0.124 0.000 1.227 373 R HN -0.000 nan 8.270 nan 0.000 0.468 374 I N 2.786 123.271 120.570 -0.142 0.000 2.598 374 I HA -0.031 4.139 4.170 0.001 0.000 0.284 374 I C 1.340 177.356 176.117 -0.169 0.000 1.140 374 I CA 0.170 61.216 61.300 -0.423 0.000 1.420 374 I CB 1.018 38.773 38.000 -0.408 0.000 1.387 374 I HN 0.726 nan 8.210 nan 0.000 0.553 375 M N 6.136 125.662 119.600 -0.123 0.000 2.556 375 M HA 0.122 4.602 4.480 0.001 0.000 0.264 375 M C 0.149 176.444 176.300 -0.008 0.000 1.163 375 M CA 1.017 56.303 55.300 -0.024 0.000 1.186 375 M CB 0.630 33.241 32.600 0.018 0.000 1.321 375 M HN 0.715 nan 8.290 nan 0.000 0.485 376 E N -1.117 119.101 120.200 0.031 0.000 2.409 376 E HA 0.447 4.798 4.350 0.001 0.000 0.280 376 E C -1.561 175.135 176.600 0.160 0.000 1.079 376 E CA -1.141 55.304 56.400 0.075 0.000 0.840 376 E CB 1.679 31.414 29.700 0.059 0.000 1.309 376 E HN -0.024 nan 8.360 nan 0.000 0.447 377 V N 0.863 120.854 119.914 0.127 0.000 2.540 377 V HA 0.560 4.680 4.120 0.001 0.000 0.302 377 V C -0.493 175.696 176.094 0.158 0.000 1.035 377 V CA -0.734 61.633 62.300 0.112 0.000 0.873 377 V CB 1.619 33.489 31.823 0.079 0.000 0.992 377 V HN 0.666 nan 8.190 nan 0.000 0.428 378 R N 3.665 124.274 120.500 0.182 0.000 2.337 378 R HA 0.458 4.799 4.340 0.001 0.000 0.319 378 R C -0.859 175.499 176.300 0.097 0.000 0.954 378 R CA -0.422 55.793 56.100 0.192 0.000 0.840 378 R CB 0.810 31.327 30.300 0.362 0.000 1.164 378 R HN 0.724 nan 8.270 nan 0.000 0.472 379 N N 3.391 122.151 118.700 0.100 0.000 2.518 379 N HA 0.215 4.955 4.740 0.001 0.000 0.254 379 N C 0.303 175.885 175.510 0.120 0.000 0.979 379 N CA -0.190 52.914 53.050 0.090 0.000 0.930 379 N CB 1.878 40.441 38.487 0.126 0.000 1.152 379 N HN 0.699 nan 8.380 nan 0.000 0.505 380 A N 3.551 126.452 122.820 0.134 0.000 2.024 380 A HA -0.103 4.217 4.320 0.001 0.000 0.220 380 A C 1.476 179.169 177.584 0.182 0.000 1.164 380 A CA 1.301 53.441 52.037 0.172 0.000 0.643 380 A CB -0.626 18.518 19.000 0.241 0.000 0.806 380 A HN 0.791 nan 8.150 nan 0.000 0.451 381 I N -3.728 116.953 120.570 0.185 0.000 3.816 381 I HA 0.466 4.636 4.170 0.001 0.000 0.334 381 I C 0.732 176.934 176.117 0.142 0.000 1.551 381 I CA -0.394 61.011 61.300 0.174 0.000 1.153 381 I CB -0.164 37.967 38.000 0.217 0.000 1.197 381 I HN 0.038 nan 8.210 nan 0.000 0.439 382 G N 1.252 110.133 108.800 0.135 0.000 2.599 382 G HA2 0.577 4.537 3.960 0.001 0.000 0.264 382 G HA3 0.577 4.537 3.960 0.001 0.000 0.264 382 G C 0.376 175.339 174.900 0.104 0.000 1.200 382 G CA 0.000 45.180 45.100 0.133 0.000 0.896 382 G HN 0.631 nan 8.290 nan 0.000 0.536 383 R N 0.000 120.559 120.500 0.098 0.000 2.786 383 R HA 0.000 4.340 4.340 0.001 0.000 0.208 383 R CA 0.000 56.142 56.100 0.070 0.000 0.921 383 R CB 0.000 30.336 30.300 0.061 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535