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 3itj_1_C DATA FIRST_RESID -1 DATA SEQUENCE SHVHNKVTII GSGPAAHTAA IYLARAEIKP ILYEGMMANG IAAGGQLTTT DATA SEQUENCE TEIENFPGFP DGLTGSELMD RMREQSTKFG TEIITETVSK VDLSSKPFKL DATA SEQUENCE WTEFNEDAEP VTTDAIILAT GASAKRMHLP GEETYWQKGI SACAVCDGAV DATA SEQUENCE XXFRNKPLAV IGGGDSACEE AQFLTKYGSK VFMLVRKDHL RASTXXXKRA DATA SEQUENCE EKNEKIEILY NTVALEAKGD GKLLNALRIK NTKKNEETDL PVSGLFYAIG DATA SEQUENCE HTPATKIVAG QVDTDEAGYI KTVPGSSLTS VPGFFAAGDV QDSKYRQAIT DATA SEQUENCE SAGSGCMAAL DAEKYLTSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.609 174.600 0.015 0.000 1.055 -1 S CA 0.000 58.206 58.200 0.010 0.000 1.107 -1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 0 H N 0.113 119.191 119.070 0.013 0.000 2.581 0 H HA 0.775 5.331 4.556 -0.001 0.000 0.308 0 H C 1.046 176.396 175.328 0.037 0.000 1.040 0 H CA 0.065 56.123 56.048 0.016 0.000 1.231 0 H CB 1.303 31.061 29.762 -0.006 0.000 1.396 0 H HN 0.904 nan 8.280 nan 0.000 0.467 1 V N 2.328 122.273 119.914 0.052 0.000 2.667 1 V HA 0.009 4.129 4.120 -0.001 0.000 0.252 1 V C 0.819 176.980 176.094 0.112 0.000 1.065 1 V CA 2.123 64.461 62.300 0.064 0.000 1.083 1 V CB -0.647 31.208 31.823 0.052 0.000 0.692 1 V HN 0.978 nan 8.190 nan 0.000 0.468 2 H N 0.559 119.631 119.070 0.004 0.000 2.589 2 H HA 0.454 5.010 4.556 -0.001 0.000 0.351 2 H C -1.127 174.211 175.328 0.017 0.000 1.074 2 H CA -0.862 55.190 56.048 0.006 0.000 1.203 2 H CB 1.359 31.119 29.762 -0.003 0.000 1.558 2 H HN 0.345 nan 8.280 nan 0.000 0.522 3 N N 3.001 121.475 118.700 -0.376 0.000 2.405 3 N HA 0.132 4.872 4.740 -0.001 0.000 0.285 3 N C 0.485 175.774 175.510 -0.368 0.000 1.262 3 N CA -0.764 52.093 53.050 -0.321 0.000 0.773 3 N CB 2.538 40.972 38.487 -0.089 0.000 1.490 3 N HN 0.562 nan 8.380 nan 0.000 0.486 4 K N 0.196 120.473 120.400 -0.204 0.000 1.991 4 K HA 0.135 4.455 4.320 -0.001 0.000 0.207 4 K C 0.201 176.814 176.600 0.022 0.000 1.045 4 K CA 1.133 57.367 56.287 -0.088 0.000 0.937 4 K CB 0.089 32.558 32.500 -0.052 0.000 0.720 4 K HN 0.282 nan 8.250 nan 0.000 0.438 5 V N 1.678 121.608 119.914 0.027 0.000 2.638 5 V HA 0.211 4.331 4.120 -0.001 0.000 0.306 5 V C -0.654 175.483 176.094 0.071 0.000 1.052 5 V CA -0.780 61.566 62.300 0.077 0.000 0.885 5 V CB 1.997 33.853 31.823 0.056 0.000 0.999 5 V HN 0.148 nan 8.190 nan 0.000 0.424 6 T N 5.634 120.258 114.554 0.117 0.000 2.770 6 T HA 0.628 4.978 4.350 -0.001 0.000 0.283 6 T C -0.233 174.529 174.700 0.103 0.000 0.988 6 T CA -0.153 62.027 62.100 0.134 0.000 0.957 6 T CB 0.874 69.870 68.868 0.213 0.000 0.930 6 T HN 0.398 nan 8.240 nan 0.000 0.443 7 I N 4.046 124.660 120.570 0.073 0.000 2.342 7 I HA 0.386 4.556 4.170 -0.001 0.000 0.291 7 I C -0.097 176.075 176.117 0.091 0.000 1.010 7 I CA -0.613 60.708 61.300 0.035 0.000 1.308 7 I CB 0.896 38.882 38.000 -0.023 0.000 1.400 7 I HN 0.476 nan 8.210 nan 0.000 0.488 8 I N 6.170 126.775 120.570 0.059 0.000 2.330 8 I HA 0.703 4.873 4.170 -0.001 0.000 0.286 8 I C 0.483 176.624 176.117 0.041 0.000 1.025 8 I CA -0.208 61.141 61.300 0.081 0.000 1.197 8 I CB 1.093 39.120 38.000 0.044 0.000 1.358 8 I HN 0.826 nan 8.210 nan 0.000 0.467 9 G N 3.704 112.533 108.800 0.049 0.000 2.339 9 G HA2 0.119 4.079 3.960 -0.001 0.000 0.381 9 G HA3 0.119 4.079 3.960 -0.001 0.000 0.381 9 G C -0.347 174.557 174.900 0.007 0.000 1.400 9 G CA -0.170 44.951 45.100 0.035 0.000 1.002 9 G HN 0.594 nan 8.290 nan 0.000 0.633 10 S N -1.145 114.587 115.700 0.053 0.000 3.053 10 S HA 0.601 5.070 4.470 -0.001 0.000 0.255 10 S C 0.971 175.724 174.600 0.256 0.000 0.976 10 S CA 0.810 59.080 58.200 0.116 0.000 1.159 10 S CB 0.583 63.889 63.200 0.176 0.000 1.110 10 S HN 1.840 nan 8.310 nan 0.000 0.633 11 G N 2.545 111.451 108.800 0.177 0.000 2.543 11 G HA2 0.533 4.493 3.960 -0.001 0.000 0.267 11 G HA3 0.533 4.493 3.960 -0.001 0.000 0.267 11 G C -1.605 173.431 174.900 0.226 0.000 1.406 11 G CA -1.558 43.648 45.100 0.177 0.000 1.048 11 G HN 0.116 nan 8.290 nan 0.000 0.548 12 P HA -0.118 nan 4.420 nan 0.000 0.216 12 P C 1.951 179.360 177.300 0.182 0.000 1.150 12 P CA 2.145 65.354 63.100 0.182 0.000 0.837 12 P CB -0.038 31.776 31.700 0.189 0.000 0.786 13 A N 0.770 123.673 122.820 0.138 0.000 1.858 13 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 13 A C 2.516 180.146 177.584 0.078 0.000 1.190 13 A CA 2.509 54.607 52.037 0.101 0.000 0.617 13 A CB -1.659 17.386 19.000 0.075 0.000 0.827 13 A HN 0.207 nan 8.150 nan 0.000 0.443 14 A N -1.371 121.476 122.820 0.045 0.000 1.940 14 A HA -0.237 4.083 4.320 -0.001 0.000 0.219 14 A C 2.079 179.613 177.584 -0.082 0.000 1.176 14 A CA 1.773 53.782 52.037 -0.047 0.000 0.631 14 A CB -0.924 18.004 19.000 -0.120 0.000 0.814 14 A HN 0.702 nan 8.150 nan 0.000 0.446 15 H N -0.944 118.172 119.070 0.077 0.000 2.436 15 H HA -0.034 4.521 4.556 -0.001 0.000 0.294 15 H C 2.223 177.627 175.328 0.126 0.000 1.048 15 H CA 1.708 57.807 56.048 0.085 0.000 1.353 15 H CB -0.248 29.554 29.762 0.067 0.000 1.414 15 H HN 0.485 nan 8.280 nan 0.000 0.536 16 T N 0.919 115.625 114.554 0.253 0.000 2.777 16 T HA -0.084 4.266 4.350 -0.001 0.000 0.266 16 T C 2.348 177.199 174.700 0.251 0.000 1.040 16 T CA 1.064 63.326 62.100 0.270 0.000 1.141 16 T CB -0.321 68.688 68.868 0.234 0.000 0.868 16 T HN 0.398 nan 8.240 nan 0.000 0.444 17 A N 1.725 124.623 122.820 0.131 0.000 1.865 17 A HA 0.048 4.368 4.320 -0.001 0.000 0.217 17 A C 2.674 180.325 177.584 0.112 0.000 1.191 17 A CA 2.060 54.146 52.037 0.081 0.000 0.623 17 A CB -1.263 17.744 19.000 0.011 0.000 0.826 17 A HN 0.515 nan 8.150 nan 0.000 0.444 18 A N -0.402 122.468 122.820 0.083 0.000 1.902 18 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 18 A C 2.154 179.824 177.584 0.143 0.000 1.181 18 A CA 1.569 53.651 52.037 0.074 0.000 0.623 18 A CB -0.610 18.408 19.000 0.030 0.000 0.818 18 A HN 0.510 nan 8.150 nan 0.000 0.443 19 I N -2.054 118.639 120.570 0.205 0.000 2.179 19 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 19 I C 2.360 178.515 176.117 0.063 0.000 1.088 19 I CA 1.518 62.951 61.300 0.221 0.000 1.357 19 I CB -0.330 37.810 38.000 0.235 0.000 1.051 19 I HN 0.413 nan 8.210 nan 0.000 0.409 20 Y N 0.414 120.723 120.300 0.015 0.000 2.242 20 Y HA -0.173 4.377 4.550 -0.001 0.000 0.291 20 Y C 2.295 178.161 175.900 -0.057 0.000 1.137 20 Y CA 1.236 59.304 58.100 -0.053 0.000 1.181 20 Y CB -0.351 38.081 38.460 -0.046 0.000 0.989 20 Y HN 0.083 nan 8.280 nan 0.000 0.527 21 L N -1.283 120.009 121.223 0.115 0.000 2.072 21 L HA -0.164 4.176 4.340 -0.001 0.000 0.205 21 L C 2.692 179.579 176.870 0.028 0.000 1.079 21 L CA 0.968 55.838 54.840 0.049 0.000 0.752 21 L CB -0.922 41.156 42.059 0.031 0.000 0.906 21 L HN 0.172 nan 8.230 nan 0.000 0.436 22 A N 0.084 122.936 122.820 0.052 0.000 1.883 22 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 22 A C 2.446 180.043 177.584 0.022 0.000 1.186 22 A CA 1.714 53.793 52.037 0.069 0.000 0.624 22 A CB -0.574 18.517 19.000 0.150 0.000 0.822 22 A HN 0.281 nan 8.150 nan 0.000 0.444 23 R N -0.843 119.596 120.500 -0.102 0.000 2.081 23 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 23 R C 2.179 178.386 176.300 -0.155 0.000 1.131 23 R CA 1.119 57.052 56.100 -0.278 0.000 0.960 23 R CB -0.384 29.561 30.300 -0.593 0.000 0.856 23 R HN 0.494 nan 8.270 nan 0.000 0.436 24 A N 0.748 123.512 122.820 -0.094 0.000 2.248 24 A HA -0.094 4.226 4.320 -0.001 0.000 0.210 24 A C 0.133 177.699 177.584 -0.030 0.000 1.174 24 A CA 0.653 52.662 52.037 -0.047 0.000 0.750 24 A CB -0.260 18.732 19.000 -0.015 0.000 0.780 24 A HN 0.494 nan 8.150 nan 0.000 0.478 25 E N -1.778 118.408 120.200 -0.023 0.000 2.553 25 E HA -0.175 4.174 4.350 -0.001 0.000 0.264 25 E C 0.279 176.873 176.600 -0.010 0.000 1.068 25 E CA 0.479 56.873 56.400 -0.011 0.000 0.774 25 E CB -1.176 28.515 29.700 -0.014 0.000 1.349 25 E HN 0.595 nan 8.360 nan 0.000 0.404 26 I N -0.094 120.471 120.570 -0.007 0.000 3.427 26 I HA -0.011 4.158 4.170 -0.001 0.000 0.288 26 I C 0.875 176.985 176.117 -0.011 0.000 1.249 26 I CA 0.853 62.147 61.300 -0.010 0.000 1.421 26 I CB -0.347 37.649 38.000 -0.006 0.000 1.086 26 I HN 0.206 nan 8.210 nan 0.000 0.448 27 K N 0.684 121.082 120.400 -0.002 0.000 3.239 27 K HA -0.100 4.219 4.320 -0.001 0.000 0.270 27 K C -2.322 174.270 176.600 -0.012 0.000 1.083 27 K CA -0.158 56.126 56.287 -0.006 0.000 0.782 27 K CB -1.458 31.031 32.500 -0.017 0.000 1.290 27 K HN 0.267 nan 8.250 nan 0.000 0.474 28 P HA 0.108 nan 4.420 nan 0.000 0.271 28 P C -0.127 177.156 177.300 -0.027 0.000 1.218 28 P CA -0.180 62.916 63.100 -0.006 0.000 0.780 28 P CB 0.621 32.325 31.700 0.006 0.000 0.901 29 I N 3.023 123.571 120.570 -0.035 0.000 2.385 29 I HA 0.334 4.504 4.170 -0.001 0.000 0.294 29 I C 0.340 176.397 176.117 -0.101 0.000 0.988 29 I CA -0.517 60.726 61.300 -0.096 0.000 1.265 29 I CB 0.857 38.794 38.000 -0.104 0.000 1.388 29 I HN 0.268 nan 8.210 nan 0.000 0.480 30 L N 6.989 128.103 121.223 -0.181 0.000 2.372 30 L HA 0.472 4.812 4.340 -0.001 0.000 0.274 30 L C -1.461 175.279 176.870 -0.217 0.000 0.988 30 L CA -0.569 54.190 54.840 -0.136 0.000 0.833 30 L CB 0.815 42.787 42.059 -0.145 0.000 1.236 30 L HN 0.424 nan 8.230 nan 0.000 0.410 31 Y N 3.741 124.027 120.300 -0.022 0.000 2.556 31 Y HA 0.093 4.643 4.550 -0.001 0.000 0.352 31 Y C 1.339 177.234 175.900 -0.008 0.000 1.006 31 Y CA -0.110 57.986 58.100 -0.006 0.000 1.277 31 Y CB 0.754 39.215 38.460 0.001 0.000 1.136 31 Y HN 0.678 nan 8.280 nan 0.000 0.523 32 E N 2.172 122.431 120.200 0.097 0.000 2.442 32 E HA 0.320 4.670 4.350 -0.001 0.000 0.195 32 E C 0.815 177.474 176.600 0.097 0.000 1.030 32 E CA 0.351 56.801 56.400 0.082 0.000 0.869 32 E CB 0.354 30.107 29.700 0.088 0.000 0.857 32 E HN 0.676 nan 8.360 nan 0.000 0.505 33 G N 1.375 110.243 108.800 0.115 0.000 2.692 33 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.686 33 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.686 33 G C -0.639 174.306 174.900 0.075 0.000 1.243 33 G CA -0.204 44.948 45.100 0.087 0.000 0.782 33 G HN 0.240 nan 8.290 nan 0.000 0.625 34 M N 3.222 122.857 119.600 0.059 0.000 2.325 34 M HA 0.546 5.026 4.480 -0.001 0.000 0.305 34 M C 1.002 177.331 176.300 0.048 0.000 1.047 34 M CA -0.700 54.638 55.300 0.062 0.000 0.981 34 M CB -0.169 32.482 32.600 0.085 0.000 1.307 34 M HN 0.950 nan 8.290 nan 0.000 0.418 35 M N 0.607 120.233 119.600 0.043 0.000 2.620 35 M HA -0.162 4.318 4.480 -0.001 0.000 0.208 35 M C 0.162 176.474 176.300 0.020 0.000 0.468 35 M CA 0.795 56.114 55.300 0.032 0.000 0.603 35 M CB -2.956 29.662 32.600 0.031 0.000 2.246 35 M HN 0.747 nan 8.290 nan 0.000 0.753 36 A N 0.669 123.503 122.820 0.022 0.000 2.580 36 A HA 0.389 4.709 4.320 -0.001 0.000 0.244 36 A C 1.490 179.076 177.584 0.005 0.000 1.045 36 A CA 1.613 53.655 52.037 0.008 0.000 0.761 36 A CB -0.616 18.394 19.000 0.018 0.000 0.962 36 A HN 1.835 nan 8.150 nan 0.000 0.512 37 N N 0.839 119.534 118.700 -0.009 0.000 2.693 37 N HA 0.154 4.894 4.740 -0.001 0.000 0.249 37 N C 2.164 177.669 175.510 -0.008 0.000 1.119 37 N CA 1.832 54.875 53.050 -0.012 0.000 0.717 37 N CB -1.785 36.697 38.487 -0.009 0.000 1.071 37 N HN 2.829 nan 8.380 nan 0.000 0.555 38 G N -2.491 106.306 108.800 -0.005 0.000 2.143 38 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.248 38 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.248 38 G C -0.125 174.778 174.900 0.004 0.000 0.991 38 G CA 0.518 45.612 45.100 -0.009 0.000 0.689 38 G HN 1.364 nan 8.290 nan 0.000 0.522 39 I N 0.986 121.567 120.570 0.019 0.000 2.389 39 I HA 0.626 4.795 4.170 -0.001 0.000 0.288 39 I C 0.944 177.085 176.117 0.039 0.000 0.999 39 I CA -0.920 60.400 61.300 0.033 0.000 1.129 39 I CB 1.016 39.042 38.000 0.044 0.000 1.288 39 I HN 0.316 nan 8.210 nan 0.000 0.444 40 A N 5.049 127.893 122.820 0.040 0.000 2.448 40 A HA 0.514 4.833 4.320 -0.001 0.000 0.239 40 A C 0.847 178.461 177.584 0.049 0.000 1.080 40 A CA -0.000 52.061 52.037 0.041 0.000 0.779 40 A CB 0.175 19.197 19.000 0.037 0.000 1.026 40 A HN 0.936 nan 8.150 nan 0.000 0.499 41 A N 0.158 123.009 122.820 0.053 0.000 2.609 41 A HA 0.434 4.753 4.320 -0.001 0.000 0.232 41 A C 1.741 179.362 177.584 0.062 0.000 1.041 41 A CA 1.235 53.312 52.037 0.067 0.000 0.753 41 A CB -0.768 18.271 19.000 0.066 0.000 0.966 41 A HN 2.804 nan 8.150 nan 0.000 0.510 42 G N 0.700 109.555 108.800 0.092 0.000 2.308 42 G HA2 0.343 4.303 3.960 -0.001 0.000 0.221 42 G HA3 0.343 4.303 3.960 -0.001 0.000 0.221 42 G C 1.546 176.488 174.900 0.071 0.000 1.032 42 G CA 0.730 45.866 45.100 0.060 0.000 0.623 42 G HN 3.209 nan 8.290 nan 0.000 0.506 43 G N -0.811 108.032 108.800 0.072 0.000 2.549 43 G HA2 0.138 4.098 3.960 -0.001 0.000 0.404 43 G HA3 0.138 4.098 3.960 -0.001 0.000 0.404 43 G C 0.312 175.255 174.900 0.072 0.000 1.292 43 G CA 0.709 45.855 45.100 0.077 0.000 0.935 43 G HN 1.062 nan 8.290 nan 0.000 0.512 44 Q N -1.038 118.813 119.800 0.085 0.000 2.197 44 Q HA -0.108 4.231 4.340 -0.001 0.000 0.207 44 Q C 2.765 178.819 176.000 0.090 0.000 0.984 44 Q CA 1.830 57.692 55.803 0.099 0.000 0.869 44 Q CB -0.220 28.591 28.738 0.121 0.000 0.906 44 Q HN 0.491 nan 8.270 nan 0.000 0.426 45 L N 0.100 121.362 121.223 0.065 0.000 2.127 45 L HA -0.178 4.161 4.340 -0.001 0.000 0.211 45 L C 2.541 179.427 176.870 0.027 0.000 1.089 45 L CA 2.240 57.102 54.840 0.037 0.000 0.757 45 L CB -1.287 40.767 42.059 -0.008 0.000 0.899 45 L HN 0.421 nan 8.230 nan 0.000 0.434 46 T N -4.911 109.661 114.554 0.031 0.000 3.051 46 T HA -0.110 4.240 4.350 -0.001 0.000 0.269 46 T C 1.462 176.200 174.700 0.063 0.000 1.127 46 T CA 1.151 63.267 62.100 0.027 0.000 1.107 46 T CB -0.757 68.126 68.868 0.027 0.000 0.898 46 T HN 0.458 nan 8.240 nan 0.000 0.517 47 T N -1.676 112.936 114.554 0.098 0.000 3.144 47 T HA 0.261 4.610 4.350 -0.001 0.000 0.249 47 T C 0.611 175.411 174.700 0.166 0.000 1.089 47 T CA -0.155 62.045 62.100 0.166 0.000 0.989 47 T CB 0.006 69.005 68.868 0.218 0.000 0.992 47 T HN 0.360 nan 8.240 nan 0.000 0.540 48 T N -0.163 114.443 114.554 0.087 0.000 2.930 48 T HA 0.463 4.812 4.350 -0.001 0.000 0.290 48 T C 0.854 175.555 174.700 0.001 0.000 1.052 48 T CA -0.442 61.681 62.100 0.039 0.000 1.017 48 T CB 1.885 70.777 68.868 0.039 0.000 1.137 48 T HN 0.043 nan 8.240 nan 0.000 0.511 49 T N 1.674 116.210 114.554 -0.029 0.000 3.051 49 T HA 0.261 4.611 4.350 -0.001 0.000 0.255 49 T C 0.006 174.684 174.700 -0.036 0.000 1.085 49 T CA 0.230 62.308 62.100 -0.036 0.000 1.109 49 T CB 0.032 68.867 68.868 -0.054 0.000 0.921 49 T HN 0.552 nan 8.240 nan 0.000 0.488 50 E N 0.457 120.639 120.200 -0.030 0.000 2.397 50 E HA 0.463 4.813 4.350 -0.001 0.000 0.293 50 E C -1.757 174.836 176.600 -0.011 0.000 0.930 50 E CA -0.507 55.877 56.400 -0.027 0.000 0.793 50 E CB 1.247 30.936 29.700 -0.019 0.000 1.259 50 E HN 0.293 nan 8.360 nan 0.000 0.406 51 I N 2.991 123.550 120.570 -0.018 0.000 2.404 51 I HA 0.538 4.708 4.170 -0.001 0.000 0.293 51 I C -0.170 175.983 176.117 0.059 0.000 0.992 51 I CA -0.241 61.073 61.300 0.023 0.000 1.149 51 I CB 1.311 39.326 38.000 0.025 0.000 1.315 51 I HN 0.582 nan 8.210 nan 0.000 0.446 52 E N 4.684 124.937 120.200 0.089 0.000 2.514 52 E HA 0.030 4.379 4.350 -0.001 0.000 0.215 52 E C 0.032 176.713 176.600 0.134 0.000 0.946 52 E CA 0.155 56.620 56.400 0.108 0.000 1.038 52 E CB 0.227 29.974 29.700 0.078 0.000 1.069 52 E HN 0.844 nan 8.360 nan 0.000 0.503 53 N N 0.501 119.284 118.700 0.138 0.000 2.279 53 N HA 0.017 4.757 4.740 -0.001 0.000 0.226 53 N C -0.526 175.078 175.510 0.156 0.000 1.126 53 N CA -0.334 52.787 53.050 0.118 0.000 0.846 53 N CB -0.549 37.983 38.487 0.076 0.000 1.050 53 N HN -0.070 nan 8.380 nan 0.000 0.502 54 F N 3.062 123.078 119.950 0.109 0.000 2.334 54 F HA 0.472 4.999 4.527 -0.000 0.000 0.367 54 F C -2.166 173.759 175.800 0.208 0.000 1.115 54 F CA -2.412 55.684 58.000 0.159 0.000 1.116 54 F CB 1.057 40.168 39.000 0.185 0.000 1.230 54 F HN -0.051 nan 8.300 nan 0.000 0.484 55 P HA 0.248 nan 4.420 nan 0.000 0.271 55 P C 0.465 177.732 177.300 -0.055 0.000 1.218 55 P CA 0.706 63.756 63.100 -0.084 0.000 0.780 55 P CB 1.336 32.926 31.700 -0.183 0.000 0.901 56 G N 1.431 110.172 108.800 -0.098 0.000 2.254 56 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.225 56 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.225 56 G C -0.065 174.514 174.900 -0.536 0.000 1.003 56 G CA -0.418 44.490 45.100 -0.321 0.000 0.622 56 G HN 0.443 nan 8.290 nan 0.000 0.507 57 F N 1.985 122.014 119.950 0.132 0.000 2.389 57 F HA 0.417 4.944 4.527 -0.000 0.000 0.327 57 F C -0.909 174.935 175.800 0.074 0.000 1.204 57 F CA -1.582 56.481 58.000 0.105 0.000 1.209 57 F CB 1.546 40.623 39.000 0.129 0.000 1.460 57 F HN -0.047 nan 8.300 nan 0.000 0.537 58 P HA -0.153 nan 4.420 nan 0.000 0.219 58 P C 0.586 177.952 177.300 0.110 0.000 1.146 58 P CA 1.448 64.609 63.100 0.101 0.000 0.808 58 P CB 0.330 32.062 31.700 0.053 0.000 0.779 59 D N -0.819 119.658 120.400 0.130 0.000 2.340 59 D HA 0.231 4.870 4.640 -0.001 0.000 0.217 59 D C 1.175 177.535 176.300 0.100 0.000 1.081 59 D CA 0.670 54.729 54.000 0.099 0.000 0.842 59 D CB 0.258 41.108 40.800 0.083 0.000 0.934 59 D HN 0.172 nan 8.370 nan 0.000 0.511 60 G N 0.755 109.641 108.800 0.143 0.000 2.814 60 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.677 60 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.677 60 G C -0.827 174.082 174.900 0.014 0.000 1.429 60 G CA -0.665 44.491 45.100 0.093 0.000 0.868 60 G HN 0.235 nan 8.290 nan 0.000 0.553 61 L N -0.499 120.677 121.223 -0.077 0.000 2.671 61 L HA 0.615 4.955 4.340 -0.001 0.000 0.259 61 L C 1.017 177.804 176.870 -0.138 0.000 1.021 61 L CA -0.704 54.042 54.840 -0.156 0.000 0.871 61 L CB 2.164 44.008 42.059 -0.357 0.000 1.472 61 L HN 1.225 nan 8.230 nan 0.000 0.410 62 T N -2.238 112.240 114.554 -0.125 0.000 2.701 62 T HA 0.185 4.534 4.350 -0.001 0.000 0.303 62 T C 1.224 175.848 174.700 -0.127 0.000 1.030 62 T CA 0.122 62.163 62.100 -0.098 0.000 1.010 62 T CB 1.037 69.861 68.868 -0.073 0.000 1.007 62 T HN 0.758 nan 8.240 nan 0.000 0.532 63 G N 0.019 108.767 108.800 -0.087 0.000 2.421 63 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.216 63 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.216 63 G C 1.846 176.677 174.900 -0.116 0.000 1.171 63 G CA 0.959 46.004 45.100 -0.092 0.000 0.775 63 G HN 0.863 nan 8.290 nan 0.000 0.543 64 S N 0.310 115.958 115.700 -0.086 0.000 2.423 64 S HA -0.044 4.426 4.470 -0.001 0.000 0.231 64 S C 2.108 176.639 174.600 -0.115 0.000 1.014 64 S CA 1.672 59.824 58.200 -0.080 0.000 0.965 64 S CB -0.255 62.917 63.200 -0.048 0.000 0.785 64 S HN 0.578 nan 8.310 nan 0.000 0.495 65 E N 0.202 120.318 120.200 -0.140 0.000 2.112 65 E HA -0.029 4.321 4.350 -0.001 0.000 0.190 65 E C 1.966 178.423 176.600 -0.238 0.000 0.979 65 E CA 0.858 57.159 56.400 -0.165 0.000 0.814 65 E CB -0.228 29.374 29.700 -0.164 0.000 0.762 65 E HN 0.415 nan 8.360 nan 0.000 0.460 66 L N 0.775 121.815 121.223 -0.305 0.000 1.994 66 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 66 L C 2.061 178.745 176.870 -0.310 0.000 1.071 66 L CA 1.738 56.328 54.840 -0.417 0.000 0.745 66 L CB -0.264 41.487 42.059 -0.514 0.000 0.892 66 L HN 0.104 nan 8.230 nan 0.000 0.431 67 M N -0.839 118.619 119.600 -0.237 0.000 2.319 67 M HA -0.117 4.363 4.480 -0.001 0.000 0.265 67 M C 1.862 178.021 176.300 -0.235 0.000 1.068 67 M CA 1.018 56.186 55.300 -0.220 0.000 1.118 67 M CB -1.405 31.110 32.600 -0.141 0.000 1.395 67 M HN 0.236 nan 8.290 nan 0.000 0.435 68 D N 0.169 120.463 120.400 -0.177 0.000 2.117 68 D HA -0.121 4.519 4.640 -0.001 0.000 0.197 68 D C 2.226 178.430 176.300 -0.161 0.000 0.987 68 D CA 1.111 55.023 54.000 -0.147 0.000 0.829 68 D CB -0.090 40.644 40.800 -0.109 0.000 0.961 68 D HN 0.326 nan 8.370 nan 0.000 0.460 69 R N -0.234 120.167 120.500 -0.165 0.000 2.075 69 R HA 0.045 4.385 4.340 -0.001 0.000 0.232 69 R C 2.517 178.736 176.300 -0.135 0.000 1.126 69 R CA 0.935 56.959 56.100 -0.127 0.000 0.963 69 R CB -0.103 30.132 30.300 -0.107 0.000 0.858 69 R HN 0.212 nan 8.270 nan 0.000 0.435 70 M N -0.369 119.114 119.600 -0.195 0.000 2.175 70 M HA -0.130 4.349 4.480 -0.001 0.000 0.264 70 M C 2.345 178.461 176.300 -0.305 0.000 1.063 70 M CA 1.430 56.616 55.300 -0.190 0.000 1.119 70 M CB -0.341 32.135 32.600 -0.207 0.000 1.377 70 M HN 0.104 nan 8.290 nan 0.000 0.415 71 R N 0.855 121.056 120.500 -0.498 0.000 2.120 71 R HA -0.142 4.198 4.340 -0.001 0.000 0.234 71 R C 1.760 178.000 176.300 -0.100 0.000 1.123 71 R CA 1.452 57.350 56.100 -0.337 0.000 0.975 71 R CB 0.032 30.183 30.300 -0.248 0.000 0.866 71 R HN 0.465 nan 8.270 nan 0.000 0.446 72 E N -0.283 119.845 120.200 -0.120 0.000 2.107 72 E HA -0.221 4.129 4.350 -0.001 0.000 0.191 72 E C 1.963 178.481 176.600 -0.137 0.000 0.982 72 E CA 0.885 57.222 56.400 -0.104 0.000 0.809 72 E CB 0.028 29.667 29.700 -0.101 0.000 0.756 72 E HN 0.380 nan 8.360 nan 0.000 0.459 73 Q N 0.597 120.324 119.800 -0.121 0.000 2.079 73 Q HA -0.140 4.200 4.340 -0.001 0.000 0.200 73 Q C 2.125 178.058 176.000 -0.112 0.000 0.974 73 Q CA 1.602 57.306 55.803 -0.165 0.000 0.840 73 Q CB 0.124 28.856 28.738 -0.010 0.000 0.898 73 Q HN 0.068 nan 8.270 nan 0.000 0.430 74 S N -0.099 115.636 115.700 0.058 0.000 2.359 74 S HA -0.160 4.310 4.470 -0.001 0.000 0.224 74 S C 1.970 176.610 174.600 0.067 0.000 1.035 74 S CA 1.692 59.986 58.200 0.156 0.000 1.018 74 S CB -0.573 62.818 63.200 0.318 0.000 0.876 74 S HN 0.501 nan 8.310 nan 0.000 0.448 75 T N 2.011 116.573 114.554 0.012 0.000 2.684 75 T HA -0.139 4.211 4.350 -0.001 0.000 0.267 75 T C 1.819 176.467 174.700 -0.086 0.000 1.036 75 T CA 1.513 63.599 62.100 -0.024 0.000 1.148 75 T CB -0.288 68.560 68.868 -0.033 0.000 0.863 75 T HN 0.443 nan 8.240 nan 0.000 0.436 76 K N 0.215 120.486 120.400 -0.215 0.000 2.074 76 K HA -0.142 4.178 4.320 -0.001 0.000 0.209 76 K C 1.339 177.753 176.600 -0.310 0.000 1.048 76 K CA 1.552 57.624 56.287 -0.359 0.000 0.926 76 K CB -0.247 31.846 32.500 -0.678 0.000 0.713 76 K HN 0.300 nan 8.250 nan 0.000 0.444 77 F N -0.572 119.372 119.950 -0.011 0.000 2.765 77 F HA 0.264 4.791 4.527 -0.000 0.000 0.302 77 F C 1.351 177.142 175.800 -0.015 0.000 1.111 77 F CA 0.495 58.484 58.000 -0.019 0.000 1.359 77 F CB 0.888 39.870 39.000 -0.031 0.000 1.097 77 F HN 0.325 nan 8.300 nan 0.000 0.577 78 G N 0.017 108.879 108.800 0.104 0.000 2.148 78 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.157 78 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.157 78 G C 0.161 175.086 174.900 0.041 0.000 1.012 78 G CA -0.268 44.869 45.100 0.061 0.000 0.677 78 G HN 0.164 nan 8.290 nan 0.000 0.506 79 T N 1.002 115.584 114.554 0.046 0.000 2.884 79 T HA 0.424 4.774 4.350 -0.001 0.000 0.298 79 T C 0.268 174.963 174.700 -0.008 0.000 0.998 79 T CA 0.363 62.477 62.100 0.023 0.000 1.124 79 T CB 1.680 70.573 68.868 0.043 0.000 0.931 79 T HN 0.439 nan 8.240 nan 0.000 0.531 80 E N 4.019 124.196 120.200 -0.039 0.000 2.081 80 E HA 0.283 4.633 4.350 -0.001 0.000 0.281 80 E C -0.710 175.826 176.600 -0.107 0.000 0.986 80 E CA -0.479 55.883 56.400 -0.063 0.000 0.796 80 E CB 0.392 30.050 29.700 -0.071 0.000 1.085 80 E HN 0.549 nan 8.360 nan 0.000 0.398 81 I N 6.356 126.876 120.570 -0.083 0.000 2.342 81 I HA 0.245 4.415 4.170 -0.001 0.000 0.291 81 I C -0.033 176.005 176.117 -0.132 0.000 1.010 81 I CA -0.622 60.620 61.300 -0.096 0.000 1.308 81 I CB 0.952 38.943 38.000 -0.016 0.000 1.400 81 I HN 0.524 nan 8.210 nan 0.000 0.488 82 I N 5.676 126.104 120.570 -0.237 0.000 2.362 82 I HA 0.184 4.354 4.170 -0.001 0.000 0.289 82 I C 0.261 176.348 176.117 -0.049 0.000 0.994 82 I CA -0.376 60.803 61.300 -0.203 0.000 1.158 82 I CB 1.618 39.345 38.000 -0.455 0.000 1.315 82 I HN 0.467 nan 8.210 nan 0.000 0.451 83 T N 5.776 120.343 114.554 0.023 0.000 4.058 83 T HA 0.255 4.605 4.350 -0.001 0.000 0.252 83 T C -0.034 174.730 174.700 0.108 0.000 1.264 83 T CA -0.120 62.019 62.100 0.066 0.000 1.094 83 T CB -0.682 68.219 68.868 0.054 0.000 1.316 83 T HN 0.553 nan 8.240 nan 0.000 0.872 84 E N 0.406 120.708 120.200 0.170 0.000 2.416 84 E HA 0.401 4.751 4.350 -0.001 0.000 0.273 84 E C -0.749 175.948 176.600 0.162 0.000 0.935 84 E CA -0.968 55.534 56.400 0.171 0.000 0.784 84 E CB 1.674 31.510 29.700 0.227 0.000 1.301 84 E HN 0.073 nan 8.360 nan 0.000 0.454 85 T N 1.031 115.608 114.554 0.037 0.000 2.799 85 T HA 0.249 4.599 4.350 -0.001 0.000 0.286 85 T C -0.188 174.449 174.700 -0.104 0.000 0.973 85 T CA -0.540 61.547 62.100 -0.022 0.000 1.035 85 T CB 0.929 69.749 68.868 -0.079 0.000 0.932 85 T HN 0.097 nan 8.240 nan 0.000 0.469 86 V N 4.026 123.855 119.914 -0.143 0.000 2.455 86 V HA 0.180 4.299 4.120 -0.001 0.000 0.273 86 V C 1.281 177.306 176.094 -0.115 0.000 1.045 86 V CA 0.133 62.301 62.300 -0.220 0.000 0.976 86 V CB 1.055 32.716 31.823 -0.269 0.000 0.993 86 V HN 1.140 nan 8.190 nan 0.000 0.475 87 S N 2.406 118.056 115.700 -0.083 0.000 2.512 87 S HA 0.390 4.860 4.470 -0.001 0.000 0.216 87 S C 0.546 175.131 174.600 -0.024 0.000 1.006 87 S CA 0.386 58.544 58.200 -0.070 0.000 0.915 87 S CB 0.191 63.320 63.200 -0.118 0.000 0.824 87 S HN 0.974 nan 8.310 nan 0.000 0.497 88 K N 0.521 120.965 120.400 0.073 0.000 2.542 88 K HA 0.778 5.098 4.320 -0.001 0.000 0.259 88 K C -1.264 175.522 176.600 0.309 0.000 0.932 88 K CA -0.536 55.825 56.287 0.123 0.000 0.820 88 K CB 1.718 34.195 32.500 -0.038 0.000 1.345 88 K HN 0.304 nan 8.250 nan 0.000 0.432 89 V N 1.089 121.117 119.914 0.190 0.000 2.962 89 V HA 0.675 4.795 4.120 -0.001 0.000 0.313 89 V C -1.399 174.782 176.094 0.146 0.000 1.099 89 V CA -0.828 61.561 62.300 0.148 0.000 0.971 89 V CB 2.232 34.068 31.823 0.022 0.000 1.028 89 V HN 0.980 nan 8.190 nan 0.000 0.430 90 D N 2.438 122.929 120.400 0.152 0.000 2.389 90 D HA 0.370 5.010 4.640 -0.001 0.000 0.256 90 D C 0.163 176.529 176.300 0.109 0.000 1.239 90 D CA -0.270 53.817 54.000 0.146 0.000 0.925 90 D CB 1.470 42.427 40.800 0.261 0.000 1.145 90 D HN 0.445 nan 8.370 nan 0.000 0.542 91 L N 2.305 123.514 121.223 -0.023 0.000 2.627 91 L HA 0.025 4.364 4.340 -0.001 0.000 0.232 91 L C 2.070 179.037 176.870 0.162 0.000 1.150 91 L CA 0.110 54.926 54.840 -0.039 0.000 0.917 91 L CB -0.158 41.661 42.059 -0.399 0.000 1.104 91 L HN 0.278 nan 8.230 nan 0.000 0.445 92 S N -1.414 114.362 115.700 0.127 0.000 2.406 92 S HA -0.016 4.453 4.470 -0.001 0.000 0.228 92 S C 0.995 175.665 174.600 0.115 0.000 1.020 92 S CA 0.403 58.659 58.200 0.094 0.000 0.965 92 S CB -0.038 63.200 63.200 0.062 0.000 0.798 92 S HN 0.464 nan 8.310 nan 0.000 0.488 93 S N -0.483 115.304 115.700 0.145 0.000 2.794 93 S HA 0.764 5.234 4.470 -0.001 0.000 0.299 93 S C -1.423 173.213 174.600 0.061 0.000 1.179 93 S CA -1.021 57.236 58.200 0.095 0.000 0.838 93 S CB 1.395 64.626 63.200 0.051 0.000 1.206 93 S HN 0.090 nan 8.310 nan 0.000 0.523 94 K N 2.051 122.431 120.400 -0.033 0.000 2.221 94 K HA 0.711 5.031 4.320 -0.001 0.000 0.258 94 K C -2.679 173.863 176.600 -0.096 0.000 0.944 94 K CA -1.909 54.288 56.287 -0.149 0.000 0.823 94 K CB 0.899 33.303 32.500 -0.158 0.000 1.113 94 K HN 0.595 nan 8.250 nan 0.000 0.431 95 P HA 0.259 nan 4.420 nan 0.000 0.281 95 P C -0.691 176.581 177.300 -0.047 0.000 1.249 95 P CA -0.430 62.589 63.100 -0.135 0.000 0.810 95 P CB 0.400 32.054 31.700 -0.078 0.000 1.008 96 F N 0.750 120.749 119.950 0.083 0.000 2.545 96 F HA 0.139 4.666 4.527 -0.000 0.000 0.348 96 F C 1.501 177.298 175.800 -0.005 0.000 1.163 96 F CA 0.356 58.390 58.000 0.056 0.000 1.331 96 F CB 0.019 39.078 39.000 0.097 0.000 1.138 96 F HN 0.080 nan 8.300 nan 0.000 0.602 97 K N 3.042 123.542 120.400 0.166 0.000 2.274 97 K HA 0.607 4.926 4.320 -0.001 0.000 0.262 97 K C -1.327 175.146 176.600 -0.213 0.000 0.961 97 K CA -0.763 55.452 56.287 -0.120 0.000 0.833 97 K CB 1.768 34.178 32.500 -0.150 0.000 1.102 97 K HN 0.323 nan 8.250 nan 0.000 0.436 98 L N 2.760 123.737 121.223 -0.410 0.000 2.346 98 L HA 0.559 4.899 4.340 -0.001 0.000 0.274 98 L C -1.355 175.132 176.870 -0.639 0.000 1.007 98 L CA -0.432 54.198 54.840 -0.350 0.000 0.818 98 L CB 0.995 42.930 42.059 -0.206 0.000 1.284 98 L HN 0.525 nan 8.230 nan 0.000 0.424 99 W N 0.530 121.773 121.300 -0.094 0.000 2.819 99 W HA 0.734 5.394 4.660 -0.000 0.000 0.337 99 W C 0.097 176.519 176.519 -0.161 0.000 1.077 99 W CA -0.995 56.294 57.345 -0.092 0.000 1.226 99 W CB 1.062 30.491 29.460 -0.053 0.000 1.419 99 W HN 0.528 nan 8.180 nan 0.000 0.502 100 T N -2.759 111.836 114.554 0.070 0.000 2.881 100 T HA 0.204 4.553 4.350 -0.001 0.000 0.278 100 T C 0.982 175.642 174.700 -0.067 0.000 0.982 100 T CA -0.220 61.859 62.100 -0.035 0.000 0.989 100 T CB 1.711 70.579 68.868 -0.001 0.000 1.058 100 T HN 0.696 nan 8.240 nan 0.000 0.529 101 E N 0.033 120.094 120.200 -0.231 0.000 2.097 101 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 101 E C 1.003 177.282 176.600 -0.536 0.000 1.000 101 E CA 1.653 57.758 56.400 -0.492 0.000 0.804 101 E CB -0.268 28.934 29.700 -0.830 0.000 0.740 101 E HN 0.795 nan 8.360 nan 0.000 0.454 102 F N -0.489 119.486 119.950 0.041 0.000 2.731 102 F HA 0.247 4.774 4.527 -0.001 0.000 0.298 102 F C 0.514 176.338 175.800 0.041 0.000 1.106 102 F CA -0.344 57.673 58.000 0.029 0.000 1.329 102 F CB 0.323 39.338 39.000 0.026 0.000 1.100 102 F HN -0.094 nan 8.300 nan 0.000 0.592 103 N N 0.621 119.421 118.700 0.167 0.000 2.575 103 N HA 0.056 4.795 4.740 -0.001 0.000 0.275 103 N C 0.736 176.350 175.510 0.174 0.000 1.202 103 N CA -0.058 53.093 53.050 0.167 0.000 0.945 103 N CB -0.181 38.412 38.487 0.176 0.000 1.247 103 N HN 0.256 nan 8.380 nan 0.000 0.510 104 E N 0.174 120.421 120.200 0.079 0.000 2.347 104 E HA -0.106 4.244 4.350 -0.001 0.000 0.196 104 E C 0.273 176.830 176.600 -0.073 0.000 1.008 104 E CA 0.711 57.084 56.400 -0.045 0.000 0.852 104 E CB 0.144 29.724 29.700 -0.201 0.000 0.783 104 E HN 0.451 nan 8.360 nan 0.000 0.505 105 D N 0.326 120.741 120.400 0.024 0.000 2.340 105 D HA 0.097 4.736 4.640 -0.001 0.000 0.220 105 D C 0.347 176.715 176.300 0.114 0.000 1.039 105 D CA 0.160 54.180 54.000 0.033 0.000 0.866 105 D CB 0.290 41.106 40.800 0.026 0.000 0.913 105 D HN 0.063 nan 8.370 nan 0.000 0.523 106 A N 0.323 123.263 122.820 0.200 0.000 2.263 106 A HA 0.379 4.699 4.320 -0.001 0.000 0.318 106 A C 0.205 177.995 177.584 0.344 0.000 1.111 106 A CA -0.595 51.575 52.037 0.221 0.000 0.901 106 A CB 1.030 20.135 19.000 0.175 0.000 1.280 106 A HN 0.034 nan 8.150 nan 0.000 0.503 107 E N 0.919 121.244 120.200 0.208 0.000 2.384 107 E HA 0.239 4.589 4.350 -0.001 0.000 0.266 107 E C -2.084 174.489 176.600 -0.046 0.000 1.012 107 E CA -1.414 55.065 56.400 0.131 0.000 0.901 107 E CB 0.388 30.126 29.700 0.063 0.000 0.967 107 E HN 0.355 nan 8.360 nan 0.000 0.435 108 P HA -0.012 nan 4.420 nan 0.000 0.271 108 P C -0.605 176.471 177.300 -0.373 0.000 1.218 108 P CA -0.279 62.297 63.100 -0.874 0.000 0.780 108 P CB 0.684 31.558 31.700 -1.377 0.000 0.901 109 V N 2.322 122.065 119.914 -0.286 0.000 2.655 109 V HA 0.182 4.301 4.120 -0.001 0.000 0.300 109 V C 1.169 177.195 176.094 -0.114 0.000 1.044 109 V CA 0.292 62.528 62.300 -0.105 0.000 1.095 109 V CB -0.056 31.772 31.823 0.008 0.000 0.952 109 V HN 0.790 nan 8.190 nan 0.000 0.485 110 T N 1.080 115.644 114.554 0.017 0.000 2.912 110 T HA 0.812 5.162 4.350 -0.001 0.000 0.288 110 T C -0.430 174.413 174.700 0.238 0.000 1.030 110 T CA -0.666 61.485 62.100 0.084 0.000 1.020 110 T CB 1.958 70.855 68.868 0.048 0.000 1.056 110 T HN 0.731 nan 8.240 nan 0.000 0.480 111 T N 1.267 115.975 114.554 0.258 0.000 2.982 111 T HA 0.349 4.698 4.350 -0.001 0.000 0.321 111 T C -0.042 174.773 174.700 0.191 0.000 1.229 111 T CA -0.812 61.426 62.100 0.230 0.000 1.044 111 T CB 1.997 71.007 68.868 0.236 0.000 1.184 111 T HN 0.554 nan 8.240 nan 0.000 0.477 112 D N 1.179 121.679 120.400 0.167 0.000 2.149 112 D HA 0.224 4.864 4.640 -0.001 0.000 0.201 112 D C 0.815 177.204 176.300 0.148 0.000 0.972 112 D CA 0.997 55.067 54.000 0.116 0.000 0.835 112 D CB 0.205 41.089 40.800 0.141 0.000 0.966 112 D HN 0.750 nan 8.370 nan 0.000 0.476 113 A N 0.362 123.353 122.820 0.286 0.000 2.515 113 A HA 0.661 4.980 4.320 -0.001 0.000 0.298 113 A C -0.930 176.904 177.584 0.417 0.000 1.059 113 A CA -0.791 51.512 52.037 0.443 0.000 0.698 113 A CB 1.491 20.772 19.000 0.469 0.000 1.289 113 A HN 0.109 nan 8.150 nan 0.000 0.404 114 I N -0.501 120.318 120.570 0.415 0.000 2.582 114 I HA 0.634 4.804 4.170 -0.001 0.000 0.292 114 I C -1.283 174.800 176.117 -0.056 0.000 1.066 114 I CA -0.810 60.576 61.300 0.144 0.000 1.053 114 I CB 1.899 39.944 38.000 0.075 0.000 1.241 114 I HN 0.489 nan 8.210 nan 0.000 0.421 115 I N 5.773 126.311 120.570 -0.054 0.000 2.312 115 I HA 0.274 4.444 4.170 -0.001 0.000 0.290 115 I C -0.404 175.586 176.117 -0.212 0.000 1.008 115 I CA -0.603 60.619 61.300 -0.129 0.000 1.226 115 I CB 1.669 39.651 38.000 -0.030 0.000 1.371 115 I HN 0.446 nan 8.210 nan 0.000 0.468 116 L N 7.255 128.242 121.223 -0.393 0.000 2.278 116 L HA 0.533 4.873 4.340 -0.001 0.000 0.287 116 L C 0.426 177.255 176.870 -0.068 0.000 1.072 116 L CA 0.466 55.185 54.840 -0.201 0.000 0.819 116 L CB 0.913 42.880 42.059 -0.152 0.000 1.176 116 L HN 0.754 nan 8.230 nan 0.000 0.435 117 A N 2.206 125.017 122.820 -0.014 0.000 3.106 117 A HA 0.249 4.569 4.320 -0.001 0.000 0.227 117 A C 0.741 178.347 177.584 0.037 0.000 0.920 117 A CA 0.244 52.291 52.037 0.017 0.000 1.088 117 A CB -0.352 18.653 19.000 0.008 0.000 1.233 117 A HN 0.698 nan 8.150 nan 0.000 0.503 118 T N -2.627 111.952 114.554 0.042 0.000 3.129 118 T HA 0.463 4.812 4.350 -0.001 0.000 0.251 118 T C 1.188 175.919 174.700 0.052 0.000 1.117 118 T CA 0.818 62.945 62.100 0.044 0.000 1.034 118 T CB -0.233 68.656 68.868 0.036 0.000 0.968 118 T HN 2.105 nan 8.240 nan 0.000 0.526 119 G N 0.760 109.600 108.800 0.067 0.000 2.782 119 G HA2 0.319 4.279 3.960 -0.001 0.000 0.228 119 G HA3 0.319 4.279 3.960 -0.001 0.000 0.228 119 G C -0.320 174.624 174.900 0.073 0.000 1.372 119 G CA -0.511 44.639 45.100 0.083 0.000 0.862 119 G HN 1.476 nan 8.290 nan 0.000 0.547 120 A N -0.452 122.428 122.820 0.100 0.000 2.684 120 A HA 0.835 5.155 4.320 -0.001 0.000 0.289 120 A C 0.192 177.885 177.584 0.183 0.000 1.139 120 A CA 0.951 53.043 52.037 0.092 0.000 0.793 120 A CB 0.457 19.538 19.000 0.134 0.000 1.334 120 A HN 2.410 nan 8.150 nan 0.000 0.408 121 S N 1.646 117.422 115.700 0.126 0.000 2.565 121 S HA 0.611 5.081 4.470 -0.001 0.000 0.276 121 S C 0.624 175.313 174.600 0.149 0.000 1.326 121 S CA 0.084 58.366 58.200 0.138 0.000 1.045 121 S CB 1.309 64.550 63.200 0.068 0.000 0.918 121 S HN 1.971 nan 8.310 nan 0.000 0.505 122 A N 3.713 126.634 122.820 0.168 0.000 2.524 122 A HA 0.216 4.536 4.320 -0.001 0.000 0.250 122 A C 0.645 178.134 177.584 -0.159 0.000 1.078 122 A CA -0.337 51.614 52.037 -0.144 0.000 0.761 122 A CB -0.218 18.772 19.000 -0.016 0.000 1.012 122 A HN 0.845 nan 8.150 nan 0.000 0.500 123 K N 2.285 122.539 120.400 -0.243 0.000 2.448 123 K HA 0.157 4.476 4.320 -0.001 0.000 0.278 123 K C 0.051 176.449 176.600 -0.337 0.000 1.009 123 K CA 0.530 56.686 56.287 -0.218 0.000 0.995 123 K CB 0.565 32.948 32.500 -0.194 0.000 0.917 123 K HN 0.697 nan 8.250 nan 0.000 0.481 124 R N 2.008 122.242 120.500 -0.444 0.000 2.778 124 R HA 0.281 4.621 4.340 -0.001 0.000 0.277 124 R C 0.941 176.727 176.300 -0.856 0.000 0.977 124 R CA -0.586 55.005 56.100 -0.847 0.000 0.950 124 R CB 1.184 30.868 30.300 -1.027 0.000 1.165 124 R HN 0.543 nan 8.270 nan 0.000 0.474 125 M N 1.051 120.005 119.600 -1.077 0.000 2.541 125 M HA 0.030 4.510 4.480 -0.001 0.000 0.252 125 M C -0.317 175.839 176.300 -0.240 0.000 1.125 125 M CA 0.456 55.456 55.300 -0.500 0.000 1.091 125 M CB 0.226 32.640 32.600 -0.311 0.000 1.420 125 M HN 0.556 nan 8.290 nan 0.000 0.486 126 H N 0.564 119.515 119.070 -0.198 0.000 2.506 126 H HA -0.159 4.397 4.556 -0.001 0.000 0.323 126 H C -0.330 174.991 175.328 -0.013 0.000 1.076 126 H CA 0.413 56.401 56.048 -0.101 0.000 1.108 126 H CB -2.356 27.325 29.762 -0.135 0.000 1.569 126 H HN 0.366 nan 8.280 nan 0.000 0.399 127 L N 1.252 122.545 121.223 0.117 0.000 2.506 127 L HA 0.017 4.356 4.340 -0.001 0.000 0.281 127 L C -1.296 175.646 176.870 0.119 0.000 1.228 127 L CA -1.296 53.620 54.840 0.128 0.000 0.850 127 L CB 0.113 42.274 42.059 0.171 0.000 1.110 127 L HN 0.006 nan 8.230 nan 0.000 0.496 128 P HA 0.011 nan 4.420 nan 0.000 0.260 128 P C 0.634 178.004 177.300 0.117 0.000 1.185 128 P CA 1.059 64.210 63.100 0.085 0.000 0.763 128 P CB 0.651 32.388 31.700 0.062 0.000 0.776 129 G N 3.151 112.032 108.800 0.136 0.000 2.254 129 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.225 129 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.225 129 G C 1.175 176.237 174.900 0.270 0.000 1.003 129 G CA 0.278 45.504 45.100 0.210 0.000 0.622 129 G HN 0.533 nan 8.290 nan 0.000 0.507 130 E N 0.913 121.251 120.200 0.229 0.000 2.209 130 E HA -0.152 4.198 4.350 -0.001 0.000 0.196 130 E C 1.987 178.726 176.600 0.231 0.000 0.993 130 E CA 1.689 58.250 56.400 0.269 0.000 0.819 130 E CB -0.119 29.718 29.700 0.229 0.000 0.745 130 E HN 0.690 nan 8.360 nan 0.000 0.477 131 E N -0.241 120.042 120.200 0.138 0.000 2.049 131 E HA -0.183 4.167 4.350 -0.001 0.000 0.198 131 E C 2.026 178.665 176.600 0.066 0.000 1.007 131 E CA 2.227 58.675 56.400 0.079 0.000 0.809 131 E CB -0.221 29.497 29.700 0.031 0.000 0.749 131 E HN 0.199 nan 8.360 nan 0.000 0.450 132 T N -0.889 113.650 114.554 -0.024 0.000 3.014 132 T HA -0.031 4.319 4.350 -0.001 0.000 0.263 132 T C 0.588 175.063 174.700 -0.374 0.000 1.078 132 T CA 0.822 62.763 62.100 -0.264 0.000 1.135 132 T CB -0.067 68.468 68.868 -0.554 0.000 0.895 132 T HN 0.200 nan 8.240 nan 0.000 0.480 133 Y N -0.256 120.113 120.300 0.115 0.000 2.660 133 Y HA 0.307 4.857 4.550 -0.001 0.000 0.254 133 Y C 0.394 176.360 175.900 0.111 0.000 1.176 133 Y CA -1.640 56.506 58.100 0.077 0.000 1.195 133 Y CB 0.429 38.913 38.460 0.039 0.000 1.190 133 Y HN 0.296 nan 8.280 nan 0.000 0.535 134 W N 2.764 124.109 121.300 0.075 0.000 2.238 134 W HA 0.199 4.859 4.660 -0.001 0.000 0.321 134 W C 0.271 176.796 176.519 0.009 0.000 1.293 134 W CA 0.005 57.375 57.345 0.041 0.000 1.204 134 W CB 0.810 30.301 29.460 0.051 0.000 1.167 134 W HN 0.445 nan 8.180 nan 0.000 0.553 135 Q N 1.548 120.867 119.800 -0.802 0.000 2.284 135 Q HA -0.301 4.039 4.340 -0.001 0.000 0.205 135 Q C 0.682 176.529 176.000 -0.254 0.000 0.682 135 Q CA 1.956 57.412 55.803 -0.579 0.000 1.401 135 Q CB -1.694 26.766 28.738 -0.463 0.000 1.643 135 Q HN 0.568 nan 8.270 nan 0.000 0.717 136 K N -0.478 119.841 120.400 -0.134 0.000 3.084 136 K HA 0.561 4.881 4.320 -0.001 0.000 0.210 136 K C 0.677 177.291 176.600 0.023 0.000 1.137 136 K CA 0.848 57.123 56.287 -0.020 0.000 1.010 136 K CB 0.676 33.206 32.500 0.050 0.000 0.806 136 K HN 0.553 nan 8.250 nan 0.000 0.460 137 G N -0.037 108.702 108.800 -0.102 0.000 3.031 137 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.198 137 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.198 137 G C 0.057 174.786 174.900 -0.284 0.000 1.242 137 G CA -0.138 44.883 45.100 -0.132 0.000 0.878 137 G HN 0.476 nan 8.290 nan 0.000 0.493 138 I N 2.581 123.014 120.570 -0.228 0.000 2.440 138 I HA 0.604 4.773 4.170 -0.001 0.000 0.294 138 I C 0.568 176.350 176.117 -0.558 0.000 0.995 138 I CA -0.088 61.021 61.300 -0.318 0.000 1.306 138 I CB 1.689 39.704 38.000 0.024 0.000 1.407 138 I HN 0.550 nan 8.210 nan 0.000 0.501 139 S N 3.414 118.705 115.700 -0.681 0.000 2.625 139 S HA 0.720 5.189 4.470 -0.001 0.000 0.271 139 S C -0.253 174.251 174.600 -0.161 0.000 1.161 139 S CA -0.423 57.387 58.200 -0.650 0.000 0.820 139 S CB 1.916 64.744 63.200 -0.620 0.000 1.137 139 S HN 0.697 nan 8.310 nan 0.000 0.470 140 A N -0.393 122.480 122.820 0.089 0.000 2.465 140 A HA 0.530 4.850 4.320 -0.001 0.000 0.255 140 A C 0.433 178.161 177.584 0.239 0.000 1.274 140 A CA -0.195 52.028 52.037 0.308 0.000 0.920 140 A CB -0.856 18.399 19.000 0.425 0.000 1.033 140 A HN 1.100 nan 8.150 nan 0.000 0.516 141 C N -0.281 119.126 119.300 0.178 0.000 2.344 141 C HA 0.692 5.152 4.460 -0.001 0.000 0.326 141 C C 1.405 176.571 174.990 0.293 0.000 1.201 141 C CA 0.038 59.168 59.018 0.186 0.000 1.410 141 C CB 0.467 28.271 27.740 0.107 0.000 2.070 141 C HN 0.571 nan 8.230 nan 0.000 0.445 142 A N 3.935 126.926 122.820 0.285 0.000 1.984 142 A HA 0.105 4.425 4.320 -0.001 0.000 0.214 142 A C 1.770 179.415 177.584 0.103 0.000 1.173 142 A CA 1.322 53.512 52.037 0.256 0.000 0.673 142 A CB -0.360 18.640 19.000 0.000 0.000 0.830 142 A HN 0.851 nan 8.150 nan 0.000 0.453 143 V N -0.333 119.490 119.914 -0.152 0.000 2.594 143 V HA -0.301 3.819 4.120 -0.001 0.000 0.253 143 V C 2.428 178.432 176.094 -0.149 0.000 1.069 143 V CA 1.814 63.783 62.300 -0.552 0.000 1.082 143 V CB -1.407 30.126 31.823 -0.482 0.000 0.680 143 V HN 0.709 nan 8.190 nan 0.000 0.469 144 C N 0.047 119.354 119.300 0.011 0.000 2.466 144 C HA 0.124 4.584 4.460 -0.001 0.000 0.278 144 C C 1.417 176.451 174.990 0.073 0.000 1.288 144 C CA 0.493 59.539 59.018 0.047 0.000 1.722 144 C CB -1.337 26.425 27.740 0.037 0.000 2.017 144 C HN 0.731 nan 8.230 nan 0.000 0.488 145 D N -1.049 119.445 120.400 0.157 0.000 2.350 145 D HA 0.603 5.243 4.640 -0.001 0.000 0.238 145 D C 0.108 176.448 176.300 0.066 0.000 0.989 145 D CA 0.332 54.390 54.000 0.097 0.000 0.921 145 D CB 1.352 42.213 40.800 0.103 0.000 1.297 145 D HN 0.465 nan 8.370 nan 0.000 0.490 146 G N -1.979 106.637 108.800 -0.306 0.000 3.183 146 G HA2 0.792 4.752 3.960 -0.001 0.000 0.247 146 G HA3 0.792 4.752 3.960 -0.001 0.000 0.247 146 G C -1.146 173.476 174.900 -0.462 0.000 1.211 146 G CA 0.110 45.043 45.100 -0.279 0.000 0.835 146 G HN 1.562 nan 8.290 nan 0.000 0.604 147 A N -0.909 121.771 122.820 -0.234 0.000 2.745 147 A HA 0.893 5.213 4.320 -0.001 0.000 0.301 147 A C 0.466 178.016 177.584 -0.056 0.000 1.188 147 A CA 0.499 52.473 52.037 -0.104 0.000 0.746 147 A CB -0.131 18.836 19.000 -0.054 0.000 1.207 147 A HN 2.674 nan 8.150 nan 0.000 0.432 152 R N 1.679 122.202 120.500 0.038 0.000 2.387 152 R HA 0.588 4.928 4.340 -0.001 0.000 0.314 152 R C -0.157 176.168 176.300 0.042 0.000 0.958 152 R CA -0.085 56.043 56.100 0.048 0.000 0.846 152 R CB 0.576 30.898 30.300 0.037 0.000 1.147 152 R HN 0.761 nan 8.270 nan 0.000 0.447 153 N N 1.015 119.741 118.700 0.044 0.000 2.725 153 N HA -0.258 4.482 4.740 -0.001 0.000 0.249 153 N C -1.704 173.816 175.510 0.017 0.000 1.103 153 N CA 1.755 54.815 53.050 0.018 0.000 0.707 153 N CB -0.549 37.946 38.487 0.013 0.000 1.043 153 N HN 0.751 nan 8.380 nan 0.000 0.553 154 K N -0.037 120.380 120.400 0.028 0.000 2.375 154 K HA 0.662 4.982 4.320 -0.001 0.000 0.249 154 K C -2.974 173.654 176.600 0.048 0.000 0.942 154 K CA -1.404 54.905 56.287 0.038 0.000 0.806 154 K CB 1.165 33.691 32.500 0.044 0.000 1.227 154 K HN 0.028 nan 8.250 nan 0.000 0.430 155 P HA 0.428 nan 4.420 nan 0.000 0.271 155 P C -0.868 176.522 177.300 0.150 0.000 1.218 155 P CA -0.157 63.010 63.100 0.110 0.000 0.780 155 P CB 0.466 32.316 31.700 0.249 0.000 0.901 156 L N 0.945 122.258 121.223 0.151 0.000 2.376 156 L HA 0.827 5.167 4.340 -0.001 0.000 0.258 156 L C -0.266 176.745 176.870 0.235 0.000 1.013 156 L CA -1.159 53.795 54.840 0.189 0.000 0.822 156 L CB 2.179 44.309 42.059 0.117 0.000 1.388 156 L HN 0.298 nan 8.230 nan 0.000 0.413 157 A N 1.098 124.068 122.820 0.250 0.000 2.371 157 A HA 0.839 5.159 4.320 -0.001 0.000 0.311 157 A C -1.089 176.608 177.584 0.188 0.000 1.068 157 A CA -0.564 51.605 52.037 0.220 0.000 0.744 157 A CB 1.804 20.899 19.000 0.158 0.000 1.239 157 A HN 0.352 nan 8.150 nan 0.000 0.435 158 V N 3.648 123.633 119.914 0.120 0.000 2.398 158 V HA 0.360 4.480 4.120 -0.001 0.000 0.286 158 V C -0.102 176.043 176.094 0.085 0.000 1.026 158 V CA -0.221 62.143 62.300 0.107 0.000 0.868 158 V CB 1.286 33.143 31.823 0.057 0.000 0.982 158 V HN 0.756 nan 8.190 nan 0.000 0.443 159 I N 4.140 124.769 120.570 0.098 0.000 2.385 159 I HA 0.792 4.962 4.170 -0.001 0.000 0.294 159 I C 0.726 176.927 176.117 0.140 0.000 0.988 159 I CA 0.262 61.636 61.300 0.124 0.000 1.265 159 I CB 1.546 39.670 38.000 0.206 0.000 1.388 159 I HN 0.867 nan 8.210 nan 0.000 0.480 160 G N 3.324 112.178 108.800 0.090 0.000 2.334 160 G HA2 0.185 4.145 3.960 -0.001 0.000 0.566 160 G HA3 0.185 4.145 3.960 -0.001 0.000 0.566 160 G C -0.092 174.830 174.900 0.036 0.000 1.413 160 G CA -0.327 44.816 45.100 0.071 0.000 0.993 160 G HN 0.863 nan 8.290 nan 0.000 0.642 161 G N -0.910 107.909 108.800 0.031 0.000 3.274 161 G HA2 0.657 4.617 3.960 -0.001 0.000 0.250 161 G HA3 0.657 4.617 3.960 -0.001 0.000 0.250 161 G C 0.703 175.625 174.900 0.038 0.000 1.024 161 G CA 1.152 46.262 45.100 0.017 0.000 0.840 161 G HN 1.477 nan 8.290 nan 0.000 0.522 162 G N -0.907 107.923 108.800 0.050 0.000 2.938 162 G HA2 0.439 4.398 3.960 -0.001 0.000 0.258 162 G HA3 0.439 4.398 3.960 -0.001 0.000 0.258 162 G C 0.595 175.529 174.900 0.056 0.000 1.356 162 G CA 0.728 45.863 45.100 0.057 0.000 1.052 162 G HN 0.063 nan 8.290 nan 0.000 0.550 163 D N -0.520 119.911 120.400 0.053 0.000 2.117 163 D HA -0.109 4.530 4.640 -0.001 0.000 0.197 163 D C 2.519 178.848 176.300 0.049 0.000 0.987 163 D CA 2.165 56.190 54.000 0.042 0.000 0.829 163 D CB -0.449 40.367 40.800 0.026 0.000 0.961 163 D HN 0.295 nan 8.370 nan 0.000 0.460 164 S N -0.186 115.554 115.700 0.067 0.000 2.359 164 S HA 0.033 4.503 4.470 -0.001 0.000 0.224 164 S C 2.690 177.339 174.600 0.082 0.000 1.035 164 S CA 1.380 59.631 58.200 0.085 0.000 1.018 164 S CB -0.413 62.867 63.200 0.134 0.000 0.876 164 S HN 0.792 nan 8.310 nan 0.000 0.448 165 A N 0.457 123.325 122.820 0.079 0.000 1.917 165 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 165 A C 2.445 180.057 177.584 0.046 0.000 1.182 165 A CA 1.825 53.903 52.037 0.068 0.000 0.633 165 A CB -1.340 17.695 19.000 0.058 0.000 0.819 165 A HN 0.634 nan 8.150 nan 0.000 0.448 166 C N -1.131 118.194 119.300 0.042 0.000 2.453 166 C HA -0.057 4.403 4.460 -0.001 0.000 0.277 166 C C 2.679 177.689 174.990 0.033 0.000 1.262 166 C CA 1.178 60.214 59.018 0.031 0.000 1.718 166 C CB -1.327 26.433 27.740 0.032 0.000 2.031 166 C HN 0.715 nan 8.230 nan 0.000 0.480 167 E N 0.570 120.796 120.200 0.042 0.000 2.118 167 E HA -0.206 4.144 4.350 -0.001 0.000 0.195 167 E C 2.021 178.664 176.600 0.072 0.000 0.992 167 E CA 1.257 57.688 56.400 0.051 0.000 0.804 167 E CB -0.140 29.585 29.700 0.041 0.000 0.741 167 E HN 0.659 nan 8.360 nan 0.000 0.458 168 E N -0.117 120.119 120.200 0.060 0.000 2.158 168 E HA -0.071 4.279 4.350 -0.001 0.000 0.191 168 E C 1.963 178.583 176.600 0.033 0.000 0.982 168 E CA 0.620 57.058 56.400 0.063 0.000 0.823 168 E CB 0.041 29.773 29.700 0.053 0.000 0.766 168 E HN 0.237 nan 8.360 nan 0.000 0.468 169 A N 1.017 123.841 122.820 0.005 0.000 1.872 169 A HA -0.228 4.092 4.320 -0.001 0.000 0.214 169 A C 2.133 179.696 177.584 -0.036 0.000 1.187 169 A CA 1.390 53.402 52.037 -0.040 0.000 0.614 169 A CB -0.402 18.578 19.000 -0.032 0.000 0.826 169 A HN 0.093 nan 8.150 nan 0.000 0.442 170 Q N -0.973 118.828 119.800 0.002 0.000 2.077 170 Q HA -0.199 4.141 4.340 -0.001 0.000 0.206 170 Q C 1.720 177.728 176.000 0.012 0.000 0.989 170 Q CA 2.239 58.042 55.803 0.001 0.000 0.853 170 Q CB -0.606 28.151 28.738 0.031 0.000 0.907 170 Q HN 0.596 nan 8.270 nan 0.000 0.418 171 F N -0.085 119.828 119.950 -0.063 0.000 2.095 171 F HA -0.174 4.353 4.527 -0.001 0.000 0.298 171 F C 1.610 177.376 175.800 -0.057 0.000 1.104 171 F CA 1.484 59.455 58.000 -0.047 0.000 1.232 171 F CB -0.202 38.795 39.000 -0.004 0.000 0.987 171 F HN 0.118 nan 8.300 nan 0.000 0.475 172 L N -0.281 120.903 121.223 -0.066 0.000 2.201 172 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 172 L C 2.517 179.267 176.870 -0.199 0.000 1.105 172 L CA 1.491 56.237 54.840 -0.157 0.000 0.775 172 L CB -1.287 40.611 42.059 -0.267 0.000 0.913 172 L HN 0.306 nan 8.230 nan 0.000 0.440 173 T N -2.683 111.749 114.554 -0.203 0.000 2.897 173 T HA -0.235 4.115 4.350 -0.001 0.000 0.271 173 T C 1.684 176.204 174.700 -0.299 0.000 1.084 173 T CA 1.178 63.151 62.100 -0.211 0.000 1.123 173 T CB -0.294 68.472 68.868 -0.169 0.000 0.865 173 T HN 0.301 nan 8.240 nan 0.000 0.496 174 K N -0.406 119.696 120.400 -0.496 0.000 2.365 174 K HA 0.068 4.387 4.320 -0.001 0.000 0.199 174 K C 1.167 177.292 176.600 -0.791 0.000 1.045 174 K CA 1.099 56.949 56.287 -0.728 0.000 0.962 174 K CB -0.064 31.788 32.500 -1.079 0.000 0.759 174 K HN 0.602 nan 8.250 nan 0.000 0.469 175 Y N -1.126 119.022 120.300 -0.254 0.000 2.701 175 Y HA 0.213 4.763 4.550 -0.001 0.000 0.275 175 Y C 1.431 177.258 175.900 -0.122 0.000 1.133 175 Y CA -0.587 57.405 58.100 -0.181 0.000 1.241 175 Y CB 0.301 38.650 38.460 -0.185 0.000 1.389 175 Y HN -0.061 nan 8.280 nan 0.000 0.486 176 G N 0.152 108.959 108.800 0.011 0.000 2.562 176 G HA2 0.288 4.248 3.960 -0.001 0.000 0.275 176 G HA3 0.288 4.248 3.960 -0.001 0.000 0.275 176 G C 0.867 175.737 174.900 -0.050 0.000 1.196 176 G CA 0.162 45.257 45.100 -0.009 0.000 0.908 176 G HN 0.246 nan 8.290 nan 0.000 0.524 177 S N -1.011 114.666 115.700 -0.039 0.000 2.406 177 S HA 0.067 4.537 4.470 -0.001 0.000 0.228 177 S C 0.808 175.344 174.600 -0.106 0.000 1.020 177 S CA 1.020 59.185 58.200 -0.058 0.000 0.965 177 S CB 0.012 63.193 63.200 -0.031 0.000 0.798 177 S HN 0.510 nan 8.310 nan 0.000 0.488 178 K N 0.118 120.437 120.400 -0.135 0.000 2.557 178 K HA 0.575 4.894 4.320 -0.001 0.000 0.257 178 K C -2.094 174.327 176.600 -0.297 0.000 0.933 178 K CA -0.453 55.675 56.287 -0.266 0.000 0.820 178 K CB 2.296 34.577 32.500 -0.365 0.000 1.330 178 K HN 0.004 nan 8.250 nan 0.000 0.432 179 V N 4.363 124.066 119.914 -0.353 0.000 2.459 179 V HA 0.563 4.683 4.120 -0.001 0.000 0.295 179 V C -0.964 174.892 176.094 -0.397 0.000 1.029 179 V CA -0.651 61.483 62.300 -0.276 0.000 0.874 179 V CB 1.132 32.855 31.823 -0.167 0.000 0.985 179 V HN 0.588 nan 8.190 nan 0.000 0.438 180 F N 4.149 124.077 119.950 -0.037 0.000 2.388 180 F HA 0.571 5.098 4.527 0.000 0.000 0.358 180 F C 0.434 176.203 175.800 -0.051 0.000 1.122 180 F CA -0.543 57.430 58.000 -0.045 0.000 1.056 180 F CB 1.430 40.409 39.000 -0.035 0.000 1.155 180 F HN 0.269 nan 8.300 nan 0.000 0.461 181 M N 5.458 125.100 119.600 0.069 0.000 2.105 181 M HA 0.325 4.805 4.480 -0.001 0.000 0.350 181 M C -0.836 175.457 176.300 -0.010 0.000 1.308 181 M CA -0.149 55.158 55.300 0.012 0.000 1.108 181 M CB 0.589 33.155 32.600 -0.057 0.000 1.622 181 M HN 0.402 nan 8.290 nan 0.000 0.468 182 L N 4.737 125.969 121.223 0.016 0.000 2.260 182 L HA 0.487 4.827 4.340 -0.001 0.000 0.289 182 L C -0.612 176.246 176.870 -0.019 0.000 1.057 182 L CA -0.768 54.068 54.840 -0.007 0.000 0.811 182 L CB 0.574 42.644 42.059 0.018 0.000 1.184 182 L HN 0.393 nan 8.230 nan 0.000 0.429 183 V N 4.282 124.160 119.914 -0.060 0.000 2.407 183 V HA 0.253 4.372 4.120 -0.001 0.000 0.291 183 V C 0.997 177.098 176.094 0.011 0.000 1.018 183 V CA -0.608 61.668 62.300 -0.040 0.000 0.842 183 V CB 1.581 33.338 31.823 -0.109 0.000 0.996 183 V HN 0.815 nan 8.190 nan 0.000 0.426 184 R N 4.087 124.598 120.500 0.019 0.000 2.148 184 R HA 0.016 4.356 4.340 -0.001 0.000 0.227 184 R C 0.971 177.297 176.300 0.043 0.000 1.103 184 R CA 1.486 57.604 56.100 0.031 0.000 0.983 184 R CB 0.049 30.365 30.300 0.026 0.000 0.874 184 R HN 0.656 nan 8.270 nan 0.000 0.451 185 K N 1.450 121.859 120.400 0.015 0.000 2.127 185 K HA 0.053 4.373 4.320 -0.001 0.000 0.240 185 K C 0.317 176.968 176.600 0.085 0.000 1.024 185 K CA 0.088 56.371 56.287 -0.006 0.000 0.918 185 K CB 0.178 32.565 32.500 -0.189 0.000 1.108 185 K HN 0.426 nan 8.250 nan 0.000 0.485 186 D N -0.720 119.744 120.400 0.107 0.000 2.340 186 D HA -0.064 4.576 4.640 -0.001 0.000 0.220 186 D C 0.308 176.565 176.300 -0.071 0.000 1.039 186 D CA 0.365 54.428 54.000 0.105 0.000 0.866 186 D CB -0.370 40.470 40.800 0.065 0.000 0.913 186 D HN 0.727 nan 8.370 nan 0.000 0.523 187 H N -1.537 117.555 119.070 0.037 0.000 2.961 187 H HA 0.464 5.020 4.556 -0.000 0.000 0.371 187 H C -0.642 174.809 175.328 0.205 0.000 1.190 187 H CA -0.997 55.050 56.048 -0.001 0.000 1.138 187 H CB 0.779 30.520 29.762 -0.035 0.000 1.816 187 H HN -0.169 nan 8.280 nan 0.000 0.551 188 L N 0.889 122.255 121.223 0.237 0.000 2.543 188 L HA 0.369 4.709 4.340 -0.001 0.000 0.231 188 L C 1.772 178.731 176.870 0.148 0.000 1.194 188 L CA -0.614 54.316 54.840 0.151 0.000 0.823 188 L CB 0.591 42.758 42.059 0.180 0.000 1.374 188 L HN 0.622 nan 8.230 nan 0.000 0.507 189 R N -0.433 120.130 120.500 0.104 0.000 2.365 189 R HA 0.382 4.721 4.340 -0.001 0.000 0.223 189 R C -0.333 176.019 176.300 0.087 0.000 0.899 189 R CA 0.004 56.169 56.100 0.108 0.000 1.059 189 R CB 0.983 31.331 30.300 0.079 0.000 1.086 189 R HN 0.687 nan 8.270 nan 0.000 0.522 190 A N 0.239 123.104 122.820 0.075 0.000 2.530 190 A HA 0.588 4.907 4.320 -0.001 0.000 0.288 190 A C -1.065 176.550 177.584 0.052 0.000 1.172 190 A CA -0.545 51.525 52.037 0.055 0.000 0.733 190 A CB 1.946 20.970 19.000 0.040 0.000 1.320 190 A HN -0.041 nan 8.150 nan 0.000 0.419 191 S N 0.209 115.931 115.700 0.038 0.000 2.652 191 S HA 0.664 5.133 4.470 -0.001 0.000 0.252 191 S C -0.526 174.089 174.600 0.026 0.000 1.219 191 S CA 0.555 58.776 58.200 0.035 0.000 1.151 191 S CB 0.155 63.373 63.200 0.030 0.000 1.080 191 S HN 2.266 nan 8.310 nan 0.000 0.481 197 R N 0.876 121.387 120.500 0.019 0.000 2.073 197 R HA 0.133 4.473 4.340 -0.001 0.000 0.229 197 R C 2.397 178.699 176.300 0.004 0.000 1.120 197 R CA 1.840 57.945 56.100 0.009 0.000 0.967 197 R CB -0.296 30.010 30.300 0.009 0.000 0.862 197 R HN 0.476 nan 8.270 nan 0.000 0.436 198 A N 1.238 124.065 122.820 0.011 0.000 1.933 198 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 198 A C 1.870 179.456 177.584 0.003 0.000 1.175 198 A CA 1.510 53.549 52.037 0.002 0.000 0.628 198 A CB -0.333 18.675 19.000 0.012 0.000 0.814 198 A HN 0.504 nan 8.150 nan 0.000 0.444 199 E N -0.556 119.659 120.200 0.025 0.000 2.152 199 E HA -0.087 4.263 4.350 -0.001 0.000 0.192 199 E C 2.217 178.825 176.600 0.014 0.000 0.983 199 E CA 1.362 57.783 56.400 0.035 0.000 0.818 199 E CB -0.139 29.596 29.700 0.057 0.000 0.758 199 E HN 0.635 nan 8.360 nan 0.000 0.467 200 K N 1.266 121.669 120.400 0.005 0.000 2.393 200 K HA 0.033 4.352 4.320 -0.001 0.000 0.193 200 K C 0.754 177.342 176.600 -0.021 0.000 1.026 200 K CA 0.105 56.389 56.287 -0.005 0.000 1.064 200 K CB -0.379 32.120 32.500 -0.003 0.000 0.833 200 K HN -0.024 nan 8.250 nan 0.000 0.521 201 N N 1.355 120.038 118.700 -0.028 0.000 2.468 201 N HA -0.029 4.710 4.740 -0.001 0.000 0.265 201 N C 0.451 175.924 175.510 -0.062 0.000 1.199 201 N CA 0.200 53.221 53.050 -0.048 0.000 0.928 201 N CB 1.532 39.984 38.487 -0.058 0.000 1.059 201 N HN 0.296 nan 8.380 nan 0.000 0.467 202 E N 2.786 122.947 120.200 -0.066 0.000 2.347 202 E HA -0.010 4.339 4.350 -0.001 0.000 0.196 202 E C 0.374 176.918 176.600 -0.093 0.000 1.008 202 E CA 1.237 57.597 56.400 -0.068 0.000 0.852 202 E CB 0.236 29.900 29.700 -0.060 0.000 0.783 202 E HN 0.573 nan 8.360 nan 0.000 0.505 203 K N -0.573 119.758 120.400 -0.114 0.000 2.373 203 K HA 0.284 4.604 4.320 -0.001 0.000 0.202 203 K C -0.284 176.195 176.600 -0.201 0.000 1.025 203 K CA -0.072 56.122 56.287 -0.155 0.000 1.115 203 K CB 0.991 33.402 32.500 -0.150 0.000 0.858 203 K HN 0.057 nan 8.250 nan 0.000 0.525 204 I N 1.600 122.071 120.570 -0.166 0.000 2.378 204 I HA 0.144 4.313 4.170 -0.001 0.000 0.291 204 I C -0.538 175.483 176.117 -0.160 0.000 0.992 204 I CA -0.697 60.496 61.300 -0.178 0.000 1.154 204 I CB 1.741 39.674 38.000 -0.113 0.000 1.315 204 I HN 0.046 nan 8.210 nan 0.000 0.448 205 E N 7.678 127.750 120.200 -0.213 0.000 2.129 205 E HA 0.458 4.808 4.350 -0.001 0.000 0.268 205 E C -1.128 175.451 176.600 -0.036 0.000 0.900 205 E CA -0.664 55.681 56.400 -0.092 0.000 0.755 205 E CB 1.191 30.854 29.700 -0.061 0.000 1.117 205 E HN 0.479 nan 8.360 nan 0.000 0.410 206 I N 5.284 125.816 120.570 -0.063 0.000 2.395 206 I HA 0.146 4.316 4.170 -0.001 0.000 0.289 206 I C -0.241 175.727 176.117 -0.248 0.000 1.023 206 I CA -0.353 60.824 61.300 -0.206 0.000 1.350 206 I CB 0.750 38.532 38.000 -0.362 0.000 1.409 206 I HN 0.462 nan 8.210 nan 0.000 0.507 207 L N 7.691 128.766 121.223 -0.246 0.000 2.337 207 L HA 0.404 4.744 4.340 -0.001 0.000 0.269 207 L C -0.694 176.048 176.870 -0.213 0.000 1.018 207 L CA -0.666 54.093 54.840 -0.135 0.000 0.876 207 L CB 0.110 42.159 42.059 -0.016 0.000 1.236 207 L HN 0.466 nan 8.230 nan 0.000 0.436 208 Y N 2.680 123.004 120.300 0.040 0.000 2.457 208 Y HA 0.024 4.574 4.550 -0.001 0.000 0.341 208 Y C 1.300 177.213 175.900 0.022 0.000 1.240 208 Y CA 0.010 58.125 58.100 0.026 0.000 1.437 208 Y CB 0.391 38.870 38.460 0.031 0.000 1.328 208 Y HN 0.600 nan 8.280 nan 0.000 0.588 209 N N -0.091 118.717 118.700 0.180 0.000 2.725 209 N HA -0.178 4.562 4.740 -0.001 0.000 0.249 209 N C -0.964 174.585 175.510 0.066 0.000 1.103 209 N CA 1.177 54.291 53.050 0.107 0.000 0.707 209 N CB -1.518 37.033 38.487 0.106 0.000 1.043 209 N HN 0.569 nan 8.380 nan 0.000 0.553 210 T N -0.127 114.455 114.554 0.047 0.000 2.856 210 T HA 0.672 5.022 4.350 -0.001 0.000 0.283 210 T C 0.285 174.997 174.700 0.021 0.000 1.008 210 T CA -0.503 61.611 62.100 0.023 0.000 0.997 210 T CB 2.925 71.795 68.868 0.002 0.000 0.992 210 T HN -0.099 nan 8.240 nan 0.000 0.454 211 V N 1.550 121.475 119.914 0.019 0.000 2.823 211 V HA 0.810 4.930 4.120 -0.001 0.000 0.312 211 V C 0.070 176.178 176.094 0.023 0.000 1.072 211 V CA -1.134 61.182 62.300 0.027 0.000 0.937 211 V CB 1.983 33.823 31.823 0.028 0.000 1.013 211 V HN 1.112 nan 8.190 nan 0.000 0.430 212 A N 2.395 125.238 122.820 0.039 0.000 2.302 212 A HA 0.708 5.028 4.320 -0.001 0.000 0.285 212 A C 0.118 177.725 177.584 0.039 0.000 1.105 212 A CA -0.031 52.026 52.037 0.032 0.000 0.816 212 A CB 0.763 19.793 19.000 0.050 0.000 1.067 212 A HN 0.710 nan 8.150 nan 0.000 0.489 213 L N 0.011 121.249 121.223 0.026 0.000 2.526 213 L HA 0.400 4.740 4.340 -0.001 0.000 0.210 213 L C 0.722 177.615 176.870 0.038 0.000 1.048 213 L CA 1.283 56.140 54.840 0.028 0.000 0.852 213 L CB -0.200 41.868 42.059 0.015 0.000 1.128 213 L HN 0.872 nan 8.230 nan 0.000 0.482 214 E N -0.811 119.408 120.200 0.031 0.000 2.335 214 E HA 0.598 4.947 4.350 -0.001 0.000 0.280 214 E C -1.453 175.163 176.600 0.027 0.000 0.918 214 E CA -0.535 55.890 56.400 0.041 0.000 0.765 214 E CB 1.987 31.706 29.700 0.031 0.000 1.218 214 E HN 0.061 nan 8.360 nan 0.000 0.425 215 A N 4.246 127.101 122.820 0.057 0.000 2.289 215 A HA 0.517 4.837 4.320 -0.001 0.000 0.298 215 A C -0.652 176.919 177.584 -0.023 0.000 1.208 215 A CA -0.331 51.710 52.037 0.006 0.000 0.845 215 A CB 0.450 19.509 19.000 0.098 0.000 1.125 215 A HN 0.500 nan 8.150 nan 0.000 0.517 216 K N 1.519 121.793 120.400 -0.209 0.000 2.328 216 K HA 0.723 5.043 4.320 -0.001 0.000 0.246 216 K C 0.150 176.447 176.600 -0.505 0.000 0.955 216 K CA -0.528 55.651 56.287 -0.180 0.000 0.817 216 K CB 2.588 35.040 32.500 -0.079 0.000 1.208 216 K HN 0.809 nan 8.250 nan 0.000 0.432 217 G N -0.463 108.203 108.800 -0.224 0.000 3.021 217 G HA2 0.455 4.415 3.960 -0.001 0.000 0.290 217 G HA3 0.455 4.415 3.960 -0.001 0.000 0.290 217 G C -0.260 174.703 174.900 0.106 0.000 1.291 217 G CA 0.136 45.153 45.100 -0.138 0.000 0.834 217 G HN 0.550 nan 8.290 nan 0.000 0.564 218 D N -1.928 118.563 120.400 0.152 0.000 2.584 218 D HA 0.526 5.165 4.640 -0.001 0.000 0.254 218 D C 1.170 177.532 176.300 0.103 0.000 1.085 218 D CA 1.255 55.310 54.000 0.092 0.000 0.971 218 D CB -0.035 40.806 40.800 0.068 0.000 1.103 218 D HN 1.960 nan 8.370 nan 0.000 0.453 219 G N -3.470 105.398 108.800 0.113 0.000 2.329 219 G HA2 0.527 4.487 3.960 -0.001 0.000 0.308 219 G HA3 0.527 4.487 3.960 -0.001 0.000 0.308 219 G C 0.100 175.088 174.900 0.147 0.000 1.587 219 G CA 0.745 45.930 45.100 0.142 0.000 0.978 219 G HN 0.925 nan 8.290 nan 0.000 0.685 220 K N -1.394 119.073 120.400 0.112 0.000 2.358 220 K HA 0.887 5.207 4.320 -0.001 0.000 0.197 220 K C 0.905 177.600 176.600 0.157 0.000 1.025 220 K CA 1.671 57.999 56.287 0.069 0.000 1.104 220 K CB 0.089 32.605 32.500 0.026 0.000 0.855 220 K HN 2.390 nan 8.250 nan 0.000 0.531 221 L N 0.442 121.816 121.223 0.252 0.000 2.410 221 L HA 0.831 5.171 4.340 -0.001 0.000 0.270 221 L C -0.025 176.914 176.870 0.116 0.000 0.983 221 L CA -1.304 53.658 54.840 0.202 0.000 0.822 221 L CB 0.858 42.963 42.059 0.077 0.000 1.285 221 L HN 0.400 nan 8.230 nan 0.000 0.409 222 L N 2.656 123.834 121.223 -0.075 0.000 2.514 222 L HA 0.368 4.708 4.340 -0.001 0.000 0.280 222 L C 1.068 177.778 176.870 -0.268 0.000 1.223 222 L CA 1.231 55.754 54.840 -0.529 0.000 0.864 222 L CB 0.703 42.535 42.059 -0.378 0.000 1.118 222 L HN 1.009 nan 8.230 nan 0.000 0.494 223 N N 2.690 121.222 118.700 -0.280 0.000 2.082 223 N HA 0.421 5.161 4.740 -0.001 0.000 0.228 223 N C -0.583 174.854 175.510 -0.121 0.000 1.341 223 N CA 0.294 53.262 53.050 -0.136 0.000 0.873 223 N CB 0.734 39.174 38.487 -0.077 0.000 1.137 223 N HN 0.754 nan 8.380 nan 0.000 0.505 224 A N -0.340 122.379 122.820 -0.169 0.000 2.438 224 A HA 0.693 5.012 4.320 -0.001 0.000 0.301 224 A C -2.392 175.110 177.584 -0.136 0.000 1.101 224 A CA -0.606 51.354 52.037 -0.128 0.000 0.621 224 A CB 0.473 19.415 19.000 -0.096 0.000 1.350 224 A HN 0.144 nan 8.150 nan 0.000 0.496 225 L N 0.349 121.506 121.223 -0.110 0.000 2.541 225 L HA 0.550 4.890 4.340 -0.001 0.000 0.266 225 L C -0.208 176.614 176.870 -0.080 0.000 0.966 225 L CA -0.083 54.702 54.840 -0.091 0.000 0.871 225 L CB 1.595 43.599 42.059 -0.091 0.000 1.232 225 L HN 0.764 nan 8.230 nan 0.000 0.408 226 R N 5.427 125.895 120.500 -0.053 0.000 2.343 226 R HA 0.558 4.897 4.340 -0.001 0.000 0.326 226 R C -0.269 176.010 176.300 -0.035 0.000 1.055 226 R CA 0.032 56.107 56.100 -0.043 0.000 0.961 226 R CB 0.102 30.389 30.300 -0.022 0.000 0.978 226 R HN 0.738 nan 8.270 nan 0.000 0.443 227 I N -0.182 120.358 120.570 -0.049 0.000 3.133 227 I HA 0.640 4.809 4.170 -0.001 0.000 0.311 227 I C -1.133 174.967 176.117 -0.029 0.000 1.072 227 I CA -1.237 60.039 61.300 -0.039 0.000 1.015 227 I CB 2.090 40.051 38.000 -0.066 0.000 1.233 227 I HN 0.452 nan 8.210 nan 0.000 0.473 228 K N 2.175 122.566 120.400 -0.016 0.000 2.553 228 K HA 0.276 4.596 4.320 -0.001 0.000 0.250 228 K C -1.497 175.103 176.600 0.001 0.000 0.953 228 K CA -0.608 55.675 56.287 -0.007 0.000 0.800 228 K CB 1.577 34.078 32.500 0.002 0.000 1.243 228 K HN 0.748 nan 8.250 nan 0.000 0.435 229 N N 2.930 121.632 118.700 0.003 0.000 2.411 229 N HA 0.019 4.759 4.740 -0.001 0.000 0.259 229 N C 0.341 175.864 175.510 0.022 0.000 1.103 229 N CA 0.135 53.196 53.050 0.018 0.000 0.954 229 N CB 1.477 39.977 38.487 0.022 0.000 1.085 229 N HN 0.768 nan 8.380 nan 0.000 0.485 230 T N 0.653 115.224 114.554 0.029 0.000 3.043 230 T HA 0.006 4.355 4.350 -0.001 0.000 0.263 230 T C 1.954 176.671 174.700 0.029 0.000 1.094 230 T CA 1.298 63.414 62.100 0.027 0.000 1.127 230 T CB -0.057 68.828 68.868 0.029 0.000 0.905 230 T HN 0.486 nan 8.240 nan 0.000 0.490 231 K N 2.087 122.508 120.400 0.036 0.000 2.062 231 K HA 0.152 4.472 4.320 -0.001 0.000 0.205 231 K C 2.196 178.813 176.600 0.027 0.000 1.051 231 K CA 1.065 57.373 56.287 0.035 0.000 0.941 231 K CB -0.678 31.849 32.500 0.044 0.000 0.719 231 K HN 0.494 nan 8.250 nan 0.000 0.440 232 K N -0.360 120.056 120.400 0.027 0.000 2.379 232 K HA 0.051 4.371 4.320 -0.001 0.000 0.194 232 K C -0.351 176.259 176.600 0.016 0.000 1.031 232 K CA 0.222 56.522 56.287 0.021 0.000 1.037 232 K CB 0.482 32.996 32.500 0.023 0.000 0.824 232 K HN 0.388 nan 8.250 nan 0.000 0.516 233 N N 2.474 121.183 118.700 0.015 0.000 2.754 233 N HA -0.164 4.576 4.740 -0.001 0.000 0.248 233 N C -1.168 174.346 175.510 0.007 0.000 1.093 233 N CA 1.304 54.361 53.050 0.011 0.000 0.699 233 N CB -1.421 37.072 38.487 0.010 0.000 1.016 233 N HN 0.576 nan 8.380 nan 0.000 0.552 234 E N -0.582 119.621 120.200 0.005 0.000 2.248 234 E HA 0.562 4.912 4.350 -0.001 0.000 0.267 234 E C -0.834 175.762 176.600 -0.007 0.000 0.877 234 E CA -0.855 55.544 56.400 -0.000 0.000 0.759 234 E CB 1.948 31.648 29.700 -0.000 0.000 1.182 234 E HN 0.086 nan 8.360 nan 0.000 0.418 235 E N 1.342 121.536 120.200 -0.010 0.000 2.204 235 E HA 0.417 4.767 4.350 -0.001 0.000 0.276 235 E C -0.858 175.726 176.600 -0.028 0.000 0.974 235 E CA -0.681 55.708 56.400 -0.017 0.000 0.815 235 E CB 2.092 31.784 29.700 -0.013 0.000 1.119 235 E HN 0.395 nan 8.360 nan 0.000 0.393 236 T N 1.569 116.097 114.554 -0.043 0.000 2.912 236 T HA 0.200 4.550 4.350 -0.001 0.000 0.299 236 T C -1.270 173.387 174.700 -0.073 0.000 1.052 236 T CA -0.873 61.190 62.100 -0.061 0.000 0.996 236 T CB 1.228 70.044 68.868 -0.087 0.000 1.070 236 T HN 0.248 nan 8.240 nan 0.000 0.465 237 D N 2.719 123.076 120.400 -0.072 0.000 2.468 237 D HA 0.255 4.895 4.640 -0.001 0.000 0.218 237 D C -0.286 175.944 176.300 -0.117 0.000 1.155 237 D CA -0.463 53.488 54.000 -0.081 0.000 0.924 237 D CB 0.523 41.289 40.800 -0.058 0.000 1.029 237 D HN 0.209 nan 8.370 nan 0.000 0.515 238 L N 4.845 125.967 121.223 -0.168 0.000 2.485 238 L HA 0.273 4.612 4.340 -0.001 0.000 0.279 238 L C -2.387 174.371 176.870 -0.186 0.000 1.124 238 L CA -1.352 53.331 54.840 -0.263 0.000 0.888 238 L CB 0.259 42.077 42.059 -0.401 0.000 1.217 238 L HN 0.053 nan 8.230 nan 0.000 0.464 239 P HA 0.173 nan 4.420 nan 0.000 0.267 239 P C -1.017 176.273 177.300 -0.017 0.000 1.209 239 P CA 0.157 63.221 63.100 -0.059 0.000 0.763 239 P CB 0.976 32.665 31.700 -0.019 0.000 0.816 240 V N 2.817 122.724 119.914 -0.012 0.000 3.120 240 V HA 0.229 4.349 4.120 -0.001 0.000 0.303 240 V C 0.525 176.623 176.094 0.007 0.000 1.238 240 V CA -0.175 62.151 62.300 0.044 0.000 1.008 240 V CB 2.409 34.258 31.823 0.042 0.000 1.064 240 V HN 0.363 nan 8.190 nan 0.000 0.434 241 S N 1.081 116.805 115.700 0.039 0.000 2.559 241 S HA 0.442 4.912 4.470 -0.001 0.000 0.226 241 S C 0.280 174.891 174.600 0.017 0.000 1.030 241 S CA 0.500 58.708 58.200 0.013 0.000 0.956 241 S CB 1.051 64.273 63.200 0.037 0.000 0.900 241 S HN 1.111 nan 8.310 nan 0.000 0.510 242 G N 1.423 110.270 108.800 0.079 0.000 2.740 242 G HA2 0.590 4.549 3.960 -0.001 0.000 0.296 242 G HA3 0.590 4.549 3.960 -0.001 0.000 0.296 242 G C -1.801 173.162 174.900 0.106 0.000 1.439 242 G CA -0.465 44.678 45.100 0.072 0.000 1.066 242 G HN 0.147 nan 8.290 nan 0.000 0.527 243 L N 1.621 122.743 121.223 -0.169 0.000 2.325 243 L HA 0.956 5.296 4.340 -0.001 0.000 0.278 243 L C -1.546 175.071 176.870 -0.422 0.000 1.023 243 L CA -1.134 53.619 54.840 -0.146 0.000 0.811 243 L CB 1.142 43.056 42.059 -0.242 0.000 1.249 243 L HN 0.375 nan 8.230 nan 0.000 0.431 244 F N 3.333 123.139 119.950 -0.239 0.000 2.588 244 F HA 0.540 5.067 4.527 -0.000 0.000 0.310 244 F C -1.079 174.602 175.800 -0.199 0.000 1.082 244 F CA -0.505 57.390 58.000 -0.175 0.000 0.929 244 F CB 1.739 40.717 39.000 -0.037 0.000 1.254 244 F HN 0.240 nan 8.300 nan 0.000 0.455 245 Y N 0.773 121.209 120.300 0.225 0.000 2.393 245 Y HA 0.669 5.219 4.550 -0.001 0.000 0.341 245 Y C -0.007 175.961 175.900 0.114 0.000 0.988 245 Y CA -1.493 56.688 58.100 0.134 0.000 1.078 245 Y CB 2.216 40.730 38.460 0.090 0.000 1.203 245 Y HN 0.639 nan 8.280 nan 0.000 0.453 246 A N 3.828 126.813 122.820 0.276 0.000 3.415 246 A HA 0.365 4.685 4.320 -0.001 0.000 0.244 246 A C 0.045 177.695 177.584 0.109 0.000 0.988 246 A CA -0.315 51.821 52.037 0.166 0.000 0.991 246 A CB -1.039 18.049 19.000 0.147 0.000 1.240 246 A HN 0.793 nan 8.150 nan 0.000 0.541 247 I N -3.507 117.097 120.570 0.057 0.000 3.976 247 I HA 0.631 4.801 4.170 -0.001 0.000 0.337 247 I C 0.729 176.821 176.117 -0.041 0.000 1.359 247 I CA 0.133 61.440 61.300 0.012 0.000 1.098 247 I CB 0.390 38.381 38.000 -0.015 0.000 1.027 247 I HN 0.607 nan 8.210 nan 0.000 0.394 248 G N 0.895 109.636 108.800 -0.098 0.000 2.373 248 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.634 248 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.634 248 G C -1.356 173.308 174.900 -0.393 0.000 1.267 248 G CA -0.796 44.259 45.100 -0.076 0.000 1.008 248 G HN 0.517 nan 8.290 nan 0.000 0.497 249 H N -1.423 117.688 119.070 0.068 0.000 3.012 249 H HA 0.714 5.270 4.556 -0.000 0.000 0.367 249 H C -0.604 174.703 175.328 -0.035 0.000 1.211 249 H CA -0.027 56.052 56.048 0.052 0.000 1.139 249 H CB 2.303 32.150 29.762 0.141 0.000 1.838 249 H HN 0.556 nan 8.280 nan 0.000 0.550 250 T N 3.731 118.313 114.554 0.047 0.000 2.977 250 T HA 0.286 4.636 4.350 -0.001 0.000 0.346 250 T C -2.726 171.906 174.700 -0.113 0.000 1.140 250 T CA -1.442 60.620 62.100 -0.063 0.000 1.040 250 T CB 0.716 69.556 68.868 -0.046 0.000 1.046 250 T HN 0.233 nan 8.240 nan 0.000 0.494 251 P HA 0.255 nan 4.420 nan 0.000 0.267 251 P C -0.421 176.801 177.300 -0.130 0.000 1.209 251 P CA -0.331 62.607 63.100 -0.269 0.000 0.763 251 P CB 0.351 31.730 31.700 -0.536 0.000 0.816 252 A N 3.081 125.868 122.820 -0.055 0.000 2.990 252 A HA 0.296 4.615 4.320 -0.001 0.000 0.282 252 A C 0.987 178.561 177.584 -0.017 0.000 1.688 252 A CA 0.123 52.142 52.037 -0.031 0.000 1.391 252 A CB -0.975 18.022 19.000 -0.005 0.000 1.112 252 A HN 0.557 nan 8.150 nan 0.000 0.588 253 T N -2.135 112.398 114.554 -0.035 0.000 3.132 253 T HA 0.166 4.516 4.350 -0.001 0.000 0.274 253 T C 1.296 175.976 174.700 -0.034 0.000 1.011 253 T CA 0.053 62.143 62.100 -0.016 0.000 0.899 253 T CB -0.039 68.816 68.868 -0.023 0.000 1.089 253 T HN 0.527 nan 8.240 nan 0.000 0.543 254 K N 1.005 121.380 120.400 -0.041 0.000 2.074 254 K HA -0.075 4.245 4.320 -0.001 0.000 0.209 254 K C 1.768 178.341 176.600 -0.046 0.000 1.048 254 K CA 1.335 57.594 56.287 -0.046 0.000 0.926 254 K CB -0.393 32.080 32.500 -0.044 0.000 0.713 254 K HN 0.266 nan 8.250 nan 0.000 0.444 255 I N 0.129 120.678 120.570 -0.035 0.000 2.530 255 I HA -0.197 3.973 4.170 -0.001 0.000 0.257 255 I C 1.519 177.608 176.117 -0.047 0.000 1.179 255 I CA 1.069 62.350 61.300 -0.031 0.000 1.440 255 I CB 0.272 38.264 38.000 -0.014 0.000 1.087 255 I HN 0.023 nan 8.210 nan 0.000 0.440 256 V N -0.233 119.641 119.914 -0.067 0.000 3.276 256 V HA 0.453 4.573 4.120 -0.001 0.000 0.319 256 V C 0.719 176.721 176.094 -0.153 0.000 1.476 256 V CA 0.057 62.271 62.300 -0.144 0.000 1.097 256 V CB 0.017 31.718 31.823 -0.203 0.000 0.988 256 V HN 0.250 nan 8.190 nan 0.000 0.473 257 A N 0.070 122.831 122.820 -0.098 0.000 2.565 257 A HA 0.441 4.761 4.320 -0.001 0.000 0.237 257 A C 1.729 179.258 177.584 -0.092 0.000 1.053 257 A CA 1.096 53.082 52.037 -0.084 0.000 0.755 257 A CB -0.427 18.536 19.000 -0.062 0.000 0.980 257 A HN 1.760 nan 8.150 nan 0.000 0.506 258 G N 1.152 109.901 108.800 -0.086 0.000 2.205 258 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.261 258 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.261 258 G C 0.697 175.536 174.900 -0.102 0.000 0.980 258 G CA 0.982 46.034 45.100 -0.079 0.000 0.632 258 G HN 0.830 nan 8.290 nan 0.000 0.533 259 Q N -0.862 118.846 119.800 -0.153 0.000 2.353 259 Q HA 0.397 4.737 4.340 -0.001 0.000 0.240 259 Q C 0.579 176.421 176.000 -0.262 0.000 0.868 259 Q CA 1.050 56.734 55.803 -0.199 0.000 0.944 259 Q CB 1.519 30.108 28.738 -0.248 0.000 1.104 259 Q HN 0.716 nan 8.270 nan 0.000 0.531 260 V N -0.094 119.652 119.914 -0.280 0.000 2.735 260 V HA 0.353 4.473 4.120 -0.001 0.000 0.310 260 V C -0.841 175.174 176.094 -0.132 0.000 1.061 260 V CA -1.379 60.763 62.300 -0.263 0.000 0.913 260 V CB 1.901 33.480 31.823 -0.406 0.000 1.005 260 V HN -0.069 nan 8.190 nan 0.000 0.428 261 D N 3.286 123.637 120.400 -0.081 0.000 2.531 261 D HA 0.383 5.023 4.640 -0.001 0.000 0.239 261 D C 0.615 176.909 176.300 -0.009 0.000 1.144 261 D CA 0.789 54.768 54.000 -0.034 0.000 0.869 261 D CB 0.840 41.631 40.800 -0.016 0.000 1.160 261 D HN 0.995 nan 8.370 nan 0.000 0.484 262 T N -1.005 113.550 114.554 0.002 0.000 2.916 262 T HA 0.544 4.893 4.350 -0.001 0.000 0.292 262 T C -0.268 174.461 174.700 0.050 0.000 1.064 262 T CA -1.175 60.945 62.100 0.034 0.000 1.011 262 T CB 1.887 70.762 68.868 0.013 0.000 1.152 262 T HN 0.254 nan 8.240 nan 0.000 0.510 263 D N -0.459 119.999 120.400 0.096 0.000 2.478 263 D HA 0.153 4.793 4.640 -0.001 0.000 0.269 263 D C 1.226 177.575 176.300 0.082 0.000 1.232 263 D CA -0.783 53.274 54.000 0.095 0.000 1.059 263 D CB 0.453 41.322 40.800 0.116 0.000 1.104 263 D HN 0.806 nan 8.370 nan 0.000 0.566 264 E N -1.013 119.231 120.200 0.074 0.000 2.274 264 E HA -0.084 4.265 4.350 -0.001 0.000 0.194 264 E C 1.465 178.102 176.600 0.061 0.000 0.996 264 E CA 0.815 57.246 56.400 0.052 0.000 0.840 264 E CB -0.323 29.403 29.700 0.044 0.000 0.772 264 E HN 0.416 nan 8.360 nan 0.000 0.491 265 A N 0.958 123.848 122.820 0.116 0.000 2.238 265 A HA 0.368 4.688 4.320 -0.001 0.000 0.208 265 A C 1.886 179.455 177.584 -0.025 0.000 1.177 265 A CA 0.635 52.739 52.037 0.112 0.000 0.804 265 A CB -0.312 18.861 19.000 0.290 0.000 0.823 265 A HN 0.505 nan 8.150 nan 0.000 0.482 266 G N -2.493 106.300 108.800 -0.011 0.000 2.176 266 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.232 266 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.232 266 G C 0.002 174.826 174.900 -0.127 0.000 0.986 266 G CA 0.086 45.126 45.100 -0.099 0.000 0.643 266 G HN 0.410 nan 8.290 nan 0.000 0.522 267 Y N 1.454 121.769 120.300 0.024 0.000 2.346 267 Y HA 0.472 5.022 4.550 -0.000 0.000 0.330 267 Y C 1.613 177.531 175.900 0.030 0.000 1.178 267 Y CA -0.931 57.187 58.100 0.030 0.000 1.331 267 Y CB 0.530 39.006 38.460 0.026 0.000 1.253 267 Y HN 0.067 nan 8.280 nan 0.000 0.529 268 I N 3.516 124.205 120.570 0.198 0.000 2.752 268 I HA -0.114 4.056 4.170 -0.001 0.000 0.289 268 I C 0.225 176.425 176.117 0.140 0.000 1.197 268 I CA 0.239 61.631 61.300 0.154 0.000 1.432 268 I CB -0.028 38.077 38.000 0.175 0.000 1.359 268 I HN 0.535 nan 8.210 nan 0.000 0.571 269 K N 5.760 126.215 120.400 0.093 0.000 2.250 269 K HA 0.198 4.518 4.320 -0.001 0.000 0.285 269 K C 0.270 176.907 176.600 0.061 0.000 1.097 269 K CA -0.285 56.042 56.287 0.066 0.000 0.913 269 K CB 0.439 32.965 32.500 0.042 0.000 1.179 269 K HN 0.667 nan 8.250 nan 0.000 0.462 270 T N -1.601 112.991 114.554 0.064 0.000 2.899 270 T HA 0.228 4.578 4.350 -0.001 0.000 0.284 270 T C 0.577 175.305 174.700 0.046 0.000 1.004 270 T CA -0.974 61.162 62.100 0.060 0.000 1.043 270 T CB 1.239 70.150 68.868 0.071 0.000 1.013 270 T HN 0.075 nan 8.240 nan 0.000 0.518 271 V N 3.929 123.871 119.914 0.046 0.000 2.585 271 V HA 0.194 4.313 4.120 -0.001 0.000 0.296 271 V C -1.920 174.199 176.094 0.041 0.000 1.035 271 V CA -1.307 61.017 62.300 0.040 0.000 1.084 271 V CB -0.020 31.829 31.823 0.043 0.000 0.953 271 V HN 0.810 nan 8.190 nan 0.000 0.483 272 P HA 0.244 nan 4.420 nan 0.000 0.268 272 P C 0.860 178.180 177.300 0.033 0.000 1.205 272 P CA 1.095 64.216 63.100 0.035 0.000 0.771 272 P CB 0.642 32.360 31.700 0.030 0.000 0.858 273 G N 0.994 109.813 108.800 0.032 0.000 2.143 273 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.249 273 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.249 273 G C 0.207 175.120 174.900 0.021 0.000 0.981 273 G CA 0.377 45.489 45.100 0.020 0.000 0.665 273 G HN 0.916 nan 8.290 nan 0.000 0.528 274 S N -2.257 113.465 115.700 0.037 0.000 2.790 274 S HA 0.767 5.237 4.470 -0.001 0.000 0.292 274 S C 0.721 175.365 174.600 0.074 0.000 1.197 274 S CA 0.755 58.984 58.200 0.049 0.000 0.851 274 S CB 1.088 64.328 63.200 0.066 0.000 1.217 274 S HN 1.518 nan 8.310 nan 0.000 0.526 275 S N -0.214 115.559 115.700 0.122 0.000 2.568 275 S HA 0.407 4.876 4.470 -0.001 0.000 0.232 275 S C 0.309 175.039 174.600 0.217 0.000 0.975 275 S CA -0.628 57.671 58.200 0.165 0.000 0.949 275 S CB -0.788 62.521 63.200 0.181 0.000 0.829 275 S HN 0.585 nan 8.310 nan 0.000 0.479 276 L N 2.673 124.003 121.223 0.178 0.000 2.464 276 L HA 0.453 4.793 4.340 -0.001 0.000 0.264 276 L C 0.984 177.858 176.870 0.006 0.000 1.199 276 L CA -0.108 54.774 54.840 0.070 0.000 0.818 276 L CB 0.728 42.838 42.059 0.085 0.000 1.102 276 L HN 0.429 nan 8.230 nan 0.000 0.473 277 T N -3.559 110.955 114.554 -0.067 0.000 2.669 277 T HA 0.195 4.545 4.350 -0.001 0.000 0.283 277 T C 0.821 175.500 174.700 -0.034 0.000 1.019 277 T CA -0.040 62.056 62.100 -0.007 0.000 1.039 277 T CB 1.226 70.142 68.868 0.079 0.000 1.374 277 T HN 0.556 nan 8.240 nan 0.000 0.523 278 S N -0.776 114.906 115.700 -0.031 0.000 2.474 278 S HA 0.090 4.560 4.470 -0.001 0.000 0.235 278 S C 0.617 175.184 174.600 -0.054 0.000 0.997 278 S CA 0.114 58.290 58.200 -0.041 0.000 0.949 278 S CB -0.544 62.627 63.200 -0.049 0.000 0.766 278 S HN 0.648 nan 8.310 nan 0.000 0.517 279 V N 4.119 123.987 119.914 -0.077 0.000 2.384 279 V HA 0.440 4.559 4.120 -0.001 0.000 0.287 279 V C -2.465 173.595 176.094 -0.056 0.000 1.020 279 V CA -2.344 59.927 62.300 -0.048 0.000 0.850 279 V CB 1.305 33.066 31.823 -0.103 0.000 0.987 279 V HN 0.171 nan 8.190 nan 0.000 0.436 280 P HA 0.235 nan 4.420 nan 0.000 0.269 280 P C 1.041 178.164 177.300 -0.296 0.000 1.209 280 P CA 1.107 64.110 63.100 -0.162 0.000 0.776 280 P CB 0.817 32.566 31.700 0.082 0.000 0.876 281 G N 1.190 109.356 108.800 -1.057 0.000 2.253 281 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.251 281 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.251 281 G C -0.162 174.567 174.900 -0.285 0.000 0.998 281 G CA -0.146 44.456 45.100 -0.830 0.000 0.621 281 G HN 0.549 nan 8.290 nan 0.000 0.524 282 F N 1.962 121.535 119.950 -0.628 0.000 2.385 282 F HA 0.731 5.257 4.527 -0.001 0.000 0.360 282 F C -0.287 174.985 175.800 -0.880 0.000 1.122 282 F CA -1.466 56.231 58.000 -0.505 0.000 1.090 282 F CB 0.401 39.145 39.000 -0.428 0.000 1.150 282 F HN -0.035 nan 8.300 nan 0.000 0.472 283 F N 4.245 123.902 119.950 -0.489 0.000 2.492 283 F HA 0.764 5.291 4.527 -0.001 0.000 0.327 283 F C 0.095 175.655 175.800 -0.401 0.000 1.079 283 F CA -0.902 56.917 58.000 -0.302 0.000 0.967 283 F CB 1.635 40.518 39.000 -0.195 0.000 1.169 283 F HN 0.528 nan 8.300 nan 0.000 0.472 284 A N 1.420 124.229 122.820 -0.019 0.000 2.365 284 A HA 0.951 5.271 4.320 -0.001 0.000 0.318 284 A C -1.293 176.318 177.584 0.044 0.000 1.091 284 A CA -0.571 51.458 52.037 -0.013 0.000 0.763 284 A CB 1.225 20.268 19.000 0.071 0.000 1.248 284 A HN 1.055 nan 8.150 nan 0.000 0.442 285 A N 0.951 123.791 122.820 0.033 0.000 2.515 285 A HA 0.967 5.286 4.320 -0.001 0.000 0.298 285 A C 0.329 177.950 177.584 0.062 0.000 1.059 285 A CA 0.213 52.277 52.037 0.044 0.000 0.698 285 A CB 1.001 20.017 19.000 0.025 0.000 1.289 285 A HN 2.908 nan 8.150 nan 0.000 0.404 286 G N 1.018 109.862 108.800 0.073 0.000 2.627 286 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.214 286 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.214 286 G C -0.050 174.916 174.900 0.110 0.000 1.331 286 G CA 0.299 45.453 45.100 0.089 0.000 0.891 286 G HN 0.763 nan 8.290 nan 0.000 0.539 287 D N -0.662 119.810 120.400 0.121 0.000 2.384 287 D HA -0.006 4.633 4.640 -0.001 0.000 0.222 287 D C 2.347 178.805 176.300 0.262 0.000 0.976 287 D CA 1.069 55.163 54.000 0.156 0.000 0.915 287 D CB 0.124 41.002 40.800 0.130 0.000 0.896 287 D HN 0.460 nan 8.370 nan 0.000 0.523 288 V N 0.701 120.732 119.914 0.194 0.000 2.970 288 V HA -0.181 3.938 4.120 -0.001 0.000 0.260 288 V C 1.191 177.463 176.094 0.297 0.000 1.100 288 V CA 1.513 63.930 62.300 0.196 0.000 1.122 288 V CB -0.085 31.805 31.823 0.112 0.000 0.721 288 V HN 0.231 nan 8.190 nan 0.000 0.483 289 Q N -0.716 119.229 119.800 0.241 0.000 2.139 289 Q HA 0.321 4.660 4.340 -0.001 0.000 0.219 289 Q C -0.235 175.814 176.000 0.081 0.000 0.805 289 Q CA -0.004 55.915 55.803 0.194 0.000 1.024 289 Q CB 0.366 29.181 28.738 0.128 0.000 1.163 289 Q HN 0.491 nan 8.270 nan 0.000 0.485 290 D N -0.325 120.104 120.400 0.049 0.000 2.476 290 D HA 0.291 4.931 4.640 -0.001 0.000 0.251 290 D C -0.104 175.987 176.300 -0.349 0.000 1.291 290 D CA -0.404 53.530 54.000 -0.109 0.000 0.939 290 D CB 1.478 42.300 40.800 0.037 0.000 1.221 290 D HN 0.020 nan 8.370 nan 0.000 0.567 291 S N 3.353 118.638 115.700 -0.690 0.000 2.478 291 S HA 0.002 4.472 4.470 -0.001 0.000 0.222 291 S C 1.580 175.946 174.600 -0.389 0.000 1.008 291 S CA 0.056 57.790 58.200 -0.778 0.000 0.928 291 S CB 0.367 63.107 63.200 -0.766 0.000 0.781 291 S HN 0.515 nan 8.310 nan 0.000 0.518 292 K N 0.299 120.474 120.400 -0.374 0.000 2.063 292 K HA 0.077 4.397 4.320 -0.001 0.000 0.204 292 K C 1.455 177.768 176.600 -0.477 0.000 1.039 292 K CA 0.782 56.783 56.287 -0.478 0.000 0.957 292 K CB -0.126 31.959 32.500 -0.693 0.000 0.764 292 K HN 0.286 nan 8.250 nan 0.000 0.447 293 Y N 0.232 120.482 120.300 -0.083 0.000 2.205 293 Y HA 0.200 4.750 4.550 -0.001 0.000 0.292 293 Y C 0.429 176.299 175.900 -0.051 0.000 1.119 293 Y CA 0.634 58.701 58.100 -0.054 0.000 1.117 293 Y CB 0.199 38.636 38.460 -0.038 0.000 1.037 293 Y HN -0.004 nan 8.280 nan 0.000 0.510 294 R N 0.578 121.134 120.500 0.094 0.000 3.418 294 R HA -0.148 4.192 4.340 -0.001 0.000 0.274 294 R C -1.075 175.265 176.300 0.067 0.000 1.108 294 R CA 0.117 56.229 56.100 0.020 0.000 0.741 294 R CB -2.083 28.151 30.300 -0.110 0.000 1.223 294 R HN 0.319 nan 8.270 nan 0.000 0.434 295 Q N -0.820 119.042 119.800 0.102 0.000 2.297 295 Q HA 0.546 4.886 4.340 -0.001 0.000 0.268 295 Q C 1.050 177.125 176.000 0.125 0.000 1.045 295 Q CA 0.244 56.109 55.803 0.104 0.000 0.861 295 Q CB 1.493 30.285 28.738 0.090 0.000 1.344 295 Q HN 0.206 nan 8.270 nan 0.000 0.452 296 A N 1.229 124.148 122.820 0.164 0.000 1.908 296 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 296 A C 1.696 179.448 177.584 0.281 0.000 1.181 296 A CA 1.680 53.857 52.037 0.233 0.000 0.627 296 A CB -0.352 18.818 19.000 0.283 0.000 0.818 296 A HN 0.627 nan 8.150 nan 0.000 0.445 297 I N 0.342 121.024 120.570 0.187 0.000 2.500 297 I HA -0.122 4.048 4.170 -0.001 0.000 0.252 297 I C 2.447 178.559 176.117 -0.007 0.000 1.142 297 I CA 2.190 63.487 61.300 -0.005 0.000 1.451 297 I CB -0.358 37.510 38.000 -0.220 0.000 1.093 297 I HN 0.464 nan 8.210 nan 0.000 0.430 298 T N -3.048 111.509 114.554 0.006 0.000 2.985 298 T HA -0.014 4.336 4.350 -0.001 0.000 0.266 298 T C 1.985 176.702 174.700 0.028 0.000 1.076 298 T CA 1.200 63.286 62.100 -0.023 0.000 1.135 298 T CB -0.623 68.229 68.868 -0.027 0.000 0.890 298 T HN 0.231 nan 8.240 nan 0.000 0.480 299 S N 2.019 117.766 115.700 0.079 0.000 2.368 299 S HA 0.110 4.580 4.470 -0.001 0.000 0.224 299 S C 2.624 177.283 174.600 0.100 0.000 1.029 299 S CA 0.924 59.180 58.200 0.094 0.000 0.988 299 S CB -0.770 62.499 63.200 0.116 0.000 0.838 299 S HN 0.748 nan 8.310 nan 0.000 0.462 300 A N 1.658 124.561 122.820 0.139 0.000 1.877 300 A HA 0.065 4.384 4.320 -0.001 0.000 0.216 300 A C 2.357 179.989 177.584 0.081 0.000 1.186 300 A CA 1.738 53.872 52.037 0.162 0.000 0.620 300 A CB -1.460 17.697 19.000 0.263 0.000 0.822 300 A HN 0.517 nan 8.150 nan 0.000 0.443 301 G N -1.072 107.746 108.800 0.029 0.000 2.422 301 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 301 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 301 G C 1.897 176.771 174.900 -0.043 0.000 1.146 301 G CA 1.454 46.539 45.100 -0.025 0.000 0.769 301 G HN 0.559 nan 8.290 nan 0.000 0.547 302 S N 0.406 116.098 115.700 -0.014 0.000 2.382 302 S HA -0.011 4.458 4.470 -0.001 0.000 0.228 302 S C 2.487 177.077 174.600 -0.016 0.000 1.027 302 S CA 1.848 60.042 58.200 -0.009 0.000 0.991 302 S CB -0.616 62.598 63.200 0.024 0.000 0.823 302 S HN 0.455 nan 8.310 nan 0.000 0.469 303 G N -0.067 108.736 108.800 0.004 0.000 2.402 303 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.216 303 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.216 303 G C 1.835 176.704 174.900 -0.052 0.000 1.162 303 G CA 0.966 46.071 45.100 0.008 0.000 0.777 303 G HN 0.633 nan 8.290 nan 0.000 0.539 304 C N 0.463 119.696 119.300 -0.113 0.000 2.429 304 C HA 0.043 4.503 4.460 -0.001 0.000 0.277 304 C C 2.941 177.753 174.990 -0.297 0.000 1.262 304 C CA 1.434 60.243 59.018 -0.348 0.000 1.733 304 C CB -0.901 26.566 27.740 -0.455 0.000 2.010 304 C HN 0.480 nan 8.230 nan 0.000 0.483 305 M N 0.940 120.430 119.600 -0.184 0.000 2.080 305 M HA -0.121 4.359 4.480 -0.001 0.000 0.260 305 M C 2.577 178.790 176.300 -0.145 0.000 1.068 305 M CA 2.208 57.422 55.300 -0.143 0.000 1.109 305 M CB -0.616 31.938 32.600 -0.077 0.000 1.342 305 M HN 0.539 nan 8.290 nan 0.000 0.405 306 A N 0.520 123.270 122.820 -0.116 0.000 1.892 306 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 306 A C 2.378 179.791 177.584 -0.285 0.000 1.188 306 A CA 2.287 54.231 52.037 -0.154 0.000 0.631 306 A CB -1.219 17.750 19.000 -0.052 0.000 0.822 306 A HN 0.530 nan 8.150 nan 0.000 0.447 307 A N -0.671 122.032 122.820 -0.194 0.000 1.869 307 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 307 A C 2.078 179.540 177.584 -0.202 0.000 1.203 307 A CA 2.086 54.024 52.037 -0.164 0.000 0.638 307 A CB -0.772 18.182 19.000 -0.076 0.000 0.831 307 A HN 0.455 nan 8.150 nan 0.000 0.450 308 L N 0.019 121.119 121.223 -0.205 0.000 2.046 308 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 308 L C 1.926 178.691 176.870 -0.176 0.000 1.077 308 L CA 2.149 56.890 54.840 -0.165 0.000 0.747 308 L CB -0.807 41.152 42.059 -0.167 0.000 0.896 308 L HN 0.376 nan 8.230 nan 0.000 0.432 309 D N -0.912 119.341 120.400 -0.244 0.000 2.178 309 D HA -0.075 4.565 4.640 -0.001 0.000 0.202 309 D C 2.174 178.175 176.300 -0.498 0.000 0.974 309 D CA 1.258 55.108 54.000 -0.251 0.000 0.841 309 D CB 0.056 40.747 40.800 -0.182 0.000 0.953 309 D HN 0.338 nan 8.370 nan 0.000 0.478 310 A N 0.881 123.237 122.820 -0.773 0.000 1.929 310 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 310 A C 2.072 179.558 177.584 -0.163 0.000 1.176 310 A CA 1.062 52.646 52.037 -0.754 0.000 0.628 310 A CB -0.307 18.312 19.000 -0.635 0.000 0.816 310 A HN 0.132 nan 8.150 nan 0.000 0.444 311 E N 0.224 120.343 120.200 -0.136 0.000 2.017 311 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 311 E C 2.012 178.604 176.600 -0.013 0.000 0.997 311 E CA 1.503 57.875 56.400 -0.048 0.000 0.804 311 E CB -0.174 29.499 29.700 -0.044 0.000 0.757 311 E HN 0.531 nan 8.360 nan 0.000 0.448 312 K N 0.104 120.497 120.400 -0.011 0.000 2.074 312 K HA -0.241 4.079 4.320 -0.001 0.000 0.209 312 K C 2.234 178.881 176.600 0.079 0.000 1.048 312 K CA 1.628 57.931 56.287 0.027 0.000 0.926 312 K CB -0.372 32.152 32.500 0.040 0.000 0.713 312 K HN 0.215 nan 8.250 nan 0.000 0.444 313 Y N 1.679 121.991 120.300 0.019 0.000 2.145 313 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 313 Y C 1.925 177.872 175.900 0.078 0.000 1.145 313 Y CA 1.139 59.307 58.100 0.113 0.000 1.148 313 Y CB -0.297 38.349 38.460 0.310 0.000 0.981 313 Y HN -0.140 nan 8.280 nan 0.000 0.507 314 L N 0.383 121.572 121.223 -0.055 0.000 1.990 314 L HA -0.252 4.088 4.340 -0.001 0.000 0.213 314 L C 2.511 179.294 176.870 -0.145 0.000 1.072 314 L CA 2.535 57.287 54.840 -0.147 0.000 0.755 314 L CB -1.756 40.297 42.059 -0.010 0.000 0.889 314 L HN 0.288 nan 8.230 nan 0.000 0.432 315 T N -0.673 113.836 114.554 -0.076 0.000 2.685 315 T HA -0.208 4.142 4.350 -0.001 0.000 0.268 315 T C 1.952 176.605 174.700 -0.079 0.000 1.034 315 T CA 1.780 63.845 62.100 -0.059 0.000 1.149 315 T CB -0.343 68.506 68.868 -0.031 0.000 0.860 315 T HN 0.579 nan 8.240 nan 0.000 0.449 316 S N 0.382 116.022 115.700 -0.101 0.000 2.522 316 S HA 0.146 4.616 4.470 -0.001 0.000 0.227 316 S C 0.929 175.448 174.600 -0.135 0.000 0.986 316 S CA -0.088 58.058 58.200 -0.091 0.000 0.929 316 S CB -0.576 62.595 63.200 -0.048 0.000 0.769 316 S HN 0.377 nan 8.310 nan 0.000 0.529 317 L N 0.000 121.093 121.223 -0.217 0.000 2.949 317 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 317 L CA 0.000 54.723 54.840 -0.196 0.000 0.813 317 L CB 0.000 41.904 42.059 -0.259 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502