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 1ppk_1_E DATA FIRST_RESID 1 DATA SEQUENCE AASGVATNTP TANDEEYITP VTIGGTTLNL NFDTGSADLW VFSTELPASQ DATA SEQUENCE QSGHSVYNPS ATGKELSGYT WSISYGDGSS ASGNVFTDSV TVGGVTAHGQ DATA SEQUENCE AVQAAQQISA QFQQDTNNDG LLGLAFSSIN TVQPQSQTTF FDTVKSSLAQ DATA SEQUENCE PLFAVALKHQ QPGVYDFGFI DSSKYTGSLT YTGVDNSQGF WSFNVDSYTA DATA SEQUENCE GSQSGDGFSG IADTGTTLLL LDDSVVSQYY SQVSGAQQDS NAGGYVFDcS DATA SEQUENCE TNLPDFSVSI SGYTATVPGS LINYGPSGDG STcLGGIQSN SGIGFSIFGD DATA SEQUENCE IFLKSQYVVF DSDGPQLGFA PQA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.613 177.584 0.048 0.000 1.274 1 A CA 0.000 52.062 52.037 0.042 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 A N 0.532 123.392 122.820 0.067 0.000 2.337 2 A HA 1.019 5.346 4.320 0.011 0.000 0.331 2 A C 0.177 177.839 177.584 0.130 0.000 1.137 2 A CA 0.158 52.242 52.037 0.079 0.000 0.807 2 A CB 1.115 20.158 19.000 0.071 0.000 1.250 2 A HN 2.596 nan 8.150 nan 0.000 0.468 3 S N -0.387 115.393 115.700 0.132 0.000 2.615 3 S HA 0.909 5.385 4.470 0.011 0.000 0.269 3 S C -0.438 174.297 174.600 0.225 0.000 1.161 3 S CA -0.089 58.249 58.200 0.230 0.000 0.817 3 S CB 1.207 64.474 63.200 0.113 0.000 1.131 3 S HN 2.430 nan 8.310 nan 0.000 0.467 4 G N -0.409 108.635 108.800 0.406 0.000 2.547 4 G HA2 0.560 4.527 3.960 0.011 0.000 0.291 4 G HA3 0.560 4.527 3.960 0.011 0.000 0.291 4 G C -2.101 173.141 174.900 0.569 0.000 1.471 4 G CA -0.377 44.939 45.100 0.361 0.000 0.798 4 G HN 1.315 nan 8.290 nan 0.000 0.504 5 V N 0.226 120.391 119.914 0.418 0.000 2.531 5 V HA 0.798 4.925 4.120 0.011 0.000 0.301 5 V C 0.328 176.606 176.094 0.307 0.000 1.034 5 V CA -0.412 62.126 62.300 0.397 0.000 0.865 5 V CB 1.255 33.269 31.823 0.317 0.000 0.995 5 V HN 1.442 nan 8.190 nan 0.000 0.424 6 A N 3.025 126.049 122.820 0.339 0.000 2.330 6 A HA 0.810 5.137 4.320 0.011 0.000 0.327 6 A C 0.039 177.712 177.584 0.149 0.000 1.155 6 A CA -0.491 51.682 52.037 0.228 0.000 0.803 6 A CB 1.192 20.367 19.000 0.293 0.000 1.208 6 A HN 0.697 nan 8.150 nan 0.000 0.477 7 T N 2.650 117.248 114.554 0.073 0.000 2.806 7 T HA 0.421 4.777 4.350 0.011 0.000 0.290 7 T C 0.244 174.947 174.700 0.004 0.000 0.966 7 T CA -0.281 61.843 62.100 0.040 0.000 1.060 7 T CB 0.337 69.222 68.868 0.028 0.000 0.927 7 T HN 0.853 nan 8.240 nan 0.000 0.485 8 N N 0.948 119.656 118.700 0.012 0.000 2.472 8 N HA 0.633 5.380 4.740 0.011 0.000 0.289 8 N C -1.094 174.456 175.510 0.068 0.000 1.156 8 N CA -0.747 52.322 53.050 0.033 0.000 0.940 8 N CB 1.107 39.649 38.487 0.092 0.000 1.200 8 N HN 0.351 nan 8.380 nan 0.000 0.511 9 T N 0.375 114.968 114.554 0.066 0.000 2.921 9 T HA 0.471 4.827 4.350 0.011 0.000 0.297 9 T C -2.924 171.713 174.700 -0.105 0.000 1.013 9 T CA -1.041 61.065 62.100 0.010 0.000 0.990 9 T CB 1.907 70.754 68.868 -0.035 0.000 1.023 9 T HN 0.510 nan 8.240 nan 0.000 0.447 10 P HA 0.243 nan 4.420 nan 0.000 0.275 10 P C 0.286 177.386 177.300 -0.333 0.000 1.228 10 P CA -0.267 62.440 63.100 -0.655 0.000 0.786 10 P CB 0.490 31.795 31.700 -0.658 0.000 0.927 11 T N -1.166 113.203 114.554 -0.308 0.000 2.833 11 T HA 0.536 4.893 4.350 0.011 0.000 0.292 11 T C 0.498 175.107 174.700 -0.151 0.000 1.031 11 T CA -0.735 61.266 62.100 -0.166 0.000 0.937 11 T CB -0.132 68.672 68.868 -0.106 0.000 1.256 11 T HN 0.478 nan 8.240 nan 0.000 0.551 12 A N 0.680 123.440 122.820 -0.100 0.000 2.567 12 A HA 0.257 4.584 4.320 0.011 0.000 0.240 12 A C 0.900 178.427 177.584 -0.096 0.000 1.053 12 A CA 0.403 52.386 52.037 -0.091 0.000 0.755 12 A CB -1.548 17.415 19.000 -0.062 0.000 0.978 12 A HN 1.044 nan 8.150 nan 0.000 0.507 13 N N 0.524 119.142 118.700 -0.136 0.000 2.778 13 N HA -0.200 4.547 4.740 0.011 0.000 0.249 13 N C -0.501 174.929 175.510 -0.132 0.000 1.069 13 N CA 0.936 53.850 53.050 -0.226 0.000 0.831 13 N CB -0.899 37.330 38.487 -0.430 0.000 1.142 13 N HN 0.822 nan 8.380 nan 0.000 0.573 14 D N -1.611 118.731 120.400 -0.098 0.000 2.835 14 D HA -0.190 4.457 4.640 0.011 0.000 0.230 14 D C 0.801 177.148 176.300 0.078 0.000 1.130 14 D CA 1.257 55.191 54.000 -0.109 0.000 0.738 14 D CB -1.269 39.620 40.800 0.148 0.000 1.090 14 D HN 0.714 nan 8.370 nan 0.000 0.433 15 E N 0.434 120.682 120.200 0.080 0.000 2.106 15 E HA -0.137 4.220 4.350 0.011 0.000 0.192 15 E C 0.803 177.480 176.600 0.129 0.000 0.984 15 E CA 1.220 57.741 56.400 0.200 0.000 0.806 15 E CB 0.413 30.202 29.700 0.149 0.000 0.750 15 E HN 0.676 nan 8.360 nan 0.000 0.458 16 E N -1.959 118.242 120.200 0.002 0.000 2.445 16 E HA 0.243 4.600 4.350 0.011 0.000 0.279 16 E C -1.505 175.001 176.600 -0.156 0.000 1.018 16 E CA -0.920 55.517 56.400 0.063 0.000 0.816 16 E CB 0.725 30.484 29.700 0.098 0.000 1.356 16 E HN -0.062 nan 8.360 nan 0.000 0.462 17 Y N 1.204 121.547 120.300 0.072 0.000 2.350 17 Y HA 0.419 4.976 4.550 0.011 0.000 0.338 17 Y C 0.001 175.905 175.900 0.006 0.000 0.961 17 Y CA -1.032 57.094 58.100 0.043 0.000 1.100 17 Y CB 1.809 40.310 38.460 0.069 0.000 1.179 17 Y HN 0.483 nan 8.280 nan 0.000 0.454 18 I N 0.893 121.491 120.570 0.047 0.000 2.740 18 I HA 0.807 4.983 4.170 0.011 0.000 0.303 18 I C -1.158 174.896 176.117 -0.105 0.000 1.044 18 I CA -0.460 60.822 61.300 -0.029 0.000 1.064 18 I CB 2.098 40.078 38.000 -0.033 0.000 1.249 18 I HN 0.558 nan 8.210 nan 0.000 0.433 19 T N 6.084 120.503 114.554 -0.225 0.000 2.952 19 T HA 0.513 4.869 4.350 0.011 0.000 0.305 19 T C -2.835 171.766 174.700 -0.165 0.000 1.064 19 T CA -0.893 61.019 62.100 -0.314 0.000 1.008 19 T CB 2.116 70.420 68.868 -0.940 0.000 1.078 19 T HN 0.536 nan 8.240 nan 0.000 0.459 20 P HA 0.463 nan 4.420 nan 0.000 0.275 20 P C -1.124 176.155 177.300 -0.034 0.000 1.227 20 P CA -0.374 62.694 63.100 -0.053 0.000 0.781 20 P CB 0.838 32.513 31.700 -0.042 0.000 0.906 21 V N 2.758 122.644 119.914 -0.046 0.000 2.686 21 V HA 0.335 4.462 4.120 0.011 0.000 0.306 21 V C 0.037 176.072 176.094 -0.098 0.000 1.065 21 V CA -0.408 61.834 62.300 -0.096 0.000 0.894 21 V CB 2.321 34.063 31.823 -0.136 0.000 1.004 21 V HN 0.474 nan 8.190 nan 0.000 0.424 22 T N 5.913 120.405 114.554 -0.104 0.000 2.767 22 T HA 0.689 5.046 4.350 0.011 0.000 0.284 22 T C -0.337 174.307 174.700 -0.093 0.000 0.973 22 T CA -0.050 62.008 62.100 -0.071 0.000 0.996 22 T CB 0.613 69.456 68.868 -0.043 0.000 0.927 22 T HN 0.419 nan 8.240 nan 0.000 0.456 23 I N 2.230 122.753 120.570 -0.078 0.000 2.410 23 I HA 0.438 4.615 4.170 0.011 0.000 0.286 23 I C 1.020 177.153 176.117 0.027 0.000 1.009 23 I CA -0.707 60.531 61.300 -0.104 0.000 1.111 23 I CB 1.505 39.337 38.000 -0.280 0.000 1.262 23 I HN 0.869 nan 8.210 nan 0.000 0.443 24 G N 4.443 113.269 108.800 0.042 0.000 2.395 24 G HA2 -0.096 3.871 3.960 0.011 0.000 0.300 24 G HA3 -0.096 3.871 3.960 0.011 0.000 0.300 24 G C 1.030 175.978 174.900 0.080 0.000 0.998 24 G CA 0.759 45.921 45.100 0.102 0.000 1.046 24 G HN 1.475 nan 8.290 nan 0.000 0.513 25 G N -2.044 106.782 108.800 0.044 0.000 2.253 25 G HA2 -0.146 3.820 3.960 0.011 0.000 0.251 25 G HA3 -0.146 3.820 3.960 0.011 0.000 0.251 25 G C 0.527 175.446 174.900 0.032 0.000 0.998 25 G CA 0.905 46.025 45.100 0.034 0.000 0.621 25 G HN 1.693 nan 8.290 nan 0.000 0.524 26 T N 2.102 116.685 114.554 0.048 0.000 2.795 26 T HA 0.584 4.941 4.350 0.011 0.000 0.282 26 T C 0.097 174.809 174.700 0.019 0.000 0.980 26 T CA 0.338 62.465 62.100 0.045 0.000 1.012 26 T CB 1.714 70.637 68.868 0.091 0.000 0.936 26 T HN 0.220 nan 8.240 nan 0.000 0.457 27 T N 4.268 118.826 114.554 0.007 0.000 2.799 27 T HA 0.588 4.945 4.350 0.011 0.000 0.286 27 T C -0.381 174.311 174.700 -0.013 0.000 0.973 27 T CA -0.556 61.536 62.100 -0.014 0.000 1.035 27 T CB 0.520 69.378 68.868 -0.016 0.000 0.932 27 T HN 0.183 nan 8.240 nan 0.000 0.469 28 L N 3.281 124.486 121.223 -0.029 0.000 2.319 28 L HA 0.501 4.848 4.340 0.011 0.000 0.267 28 L C 0.142 176.984 176.870 -0.046 0.000 1.011 28 L CA -0.811 54.011 54.840 -0.031 0.000 0.818 28 L CB 1.435 43.473 42.059 -0.035 0.000 1.316 28 L HN 0.453 nan 8.230 nan 0.000 0.432 29 N N 2.499 121.168 118.700 -0.051 0.000 2.462 29 N HA 0.520 5.266 4.740 0.011 0.000 0.242 29 N C -1.088 174.388 175.510 -0.055 0.000 1.010 29 N CA -0.146 52.870 53.050 -0.056 0.000 0.939 29 N CB 0.900 39.349 38.487 -0.063 0.000 1.127 29 N HN 0.387 nan 8.380 nan 0.000 0.509 30 L N 1.108 122.316 121.223 -0.025 0.000 2.313 30 L HA 0.469 4.816 4.340 0.011 0.000 0.268 30 L C 0.671 177.578 176.870 0.062 0.000 1.010 30 L CA -0.929 53.903 54.840 -0.013 0.000 0.814 30 L CB 1.700 43.755 42.059 -0.008 0.000 1.304 30 L HN 0.397 nan 8.230 nan 0.000 0.441 31 N N 0.669 119.395 118.700 0.045 0.000 2.426 31 N HA 0.292 5.039 4.740 0.011 0.000 0.257 31 N C -1.242 174.403 175.510 0.226 0.000 1.002 31 N CA -0.633 52.487 53.050 0.116 0.000 0.942 31 N CB 0.586 39.115 38.487 0.070 0.000 1.112 31 N HN 0.225 nan 8.380 nan 0.000 0.499 32 F N 2.122 122.007 119.950 -0.107 0.000 2.445 32 F HA 0.187 4.722 4.527 0.013 0.000 0.359 32 F C 0.529 176.271 175.800 -0.097 0.000 1.101 32 F CA -0.931 56.922 58.000 -0.244 0.000 1.177 32 F CB 0.726 39.347 39.000 -0.631 0.000 1.110 32 F HN 0.450 nan 8.300 nan 0.000 0.522 33 D N 1.743 122.180 120.400 0.061 0.000 2.469 33 D HA 0.148 4.795 4.640 0.011 0.000 0.251 33 D C 0.753 177.128 176.300 0.125 0.000 1.173 33 D CA -0.374 53.704 54.000 0.130 0.000 0.882 33 D CB 1.121 42.012 40.800 0.152 0.000 1.129 33 D HN 0.523 nan 8.370 nan 0.000 0.549 34 T N 0.067 114.712 114.554 0.153 0.000 3.160 34 T HA 0.147 4.504 4.350 0.011 0.000 0.257 34 T C 1.494 176.469 174.700 0.459 0.000 1.147 34 T CA 0.350 62.579 62.100 0.215 0.000 1.064 34 T CB 0.124 68.999 68.868 0.013 0.000 0.949 34 T HN 0.315 nan 8.240 nan 0.000 0.526 35 G N 0.837 109.889 108.800 0.418 0.000 3.088 35 G HA2 0.390 4.356 3.960 0.011 0.000 0.217 35 G HA3 0.390 4.356 3.960 0.011 0.000 0.217 35 G C 0.408 175.660 174.900 0.587 0.000 1.159 35 G CA 0.179 45.599 45.100 0.534 0.000 0.760 35 G HN 0.768 nan 8.290 nan 0.000 0.550 36 S N -2.084 113.880 115.700 0.440 0.000 2.651 36 S HA 0.694 5.171 4.470 0.011 0.000 0.279 36 S C -0.173 174.582 174.600 0.258 0.000 1.148 36 S CA -0.015 58.417 58.200 0.386 0.000 0.837 36 S CB 1.866 65.370 63.200 0.507 0.000 1.138 36 S HN 0.613 nan 8.310 nan 0.000 0.478 37 A N 0.351 123.286 122.820 0.193 0.000 2.606 37 A HA 0.555 4.882 4.320 0.011 0.000 0.290 37 A C -0.794 176.837 177.584 0.079 0.000 1.174 37 A CA -0.358 51.752 52.037 0.121 0.000 0.958 37 A CB -0.518 18.546 19.000 0.107 0.000 1.194 37 A HN 0.709 nan 8.150 nan 0.000 0.526 38 D N -0.092 120.369 120.400 0.101 0.000 2.192 38 D HA 0.418 5.065 4.640 0.011 0.000 0.246 38 D C -0.676 175.610 176.300 -0.023 0.000 1.042 38 D CA 0.002 54.023 54.000 0.034 0.000 0.847 38 D CB 1.917 42.762 40.800 0.074 0.000 1.186 38 D HN 0.207 nan 8.370 nan 0.000 0.461 39 L N 4.797 125.943 121.223 -0.128 0.000 2.272 39 L HA 0.444 4.791 4.340 0.011 0.000 0.284 39 L C -1.193 175.540 176.870 -0.228 0.000 1.045 39 L CA -0.601 54.114 54.840 -0.207 0.000 0.842 39 L CB 0.082 42.019 42.059 -0.204 0.000 1.224 39 L HN 0.505 nan 8.230 nan 0.000 0.430 40 W N 6.120 127.206 121.300 -0.358 0.000 2.761 40 W HA 0.705 5.372 4.660 0.011 0.000 0.340 40 W C -1.721 174.697 176.519 -0.168 0.000 1.072 40 W CA -0.978 56.100 57.345 -0.445 0.000 1.215 40 W CB 1.154 30.123 29.460 -0.818 0.000 1.420 40 W HN 0.247 nan 8.180 nan 0.000 0.519 41 V N -0.033 120.022 119.914 0.234 0.000 2.962 41 V HA 0.583 4.710 4.120 0.011 0.000 0.313 41 V C -0.820 175.556 176.094 0.470 0.000 1.099 41 V CA -1.244 61.158 62.300 0.170 0.000 0.971 41 V CB 1.847 33.690 31.823 0.032 0.000 1.028 41 V HN 0.502 nan 8.190 nan 0.000 0.430 42 F N 2.745 122.804 119.950 0.181 0.000 2.553 42 F HA 0.582 5.117 4.527 0.012 0.000 0.356 42 F C 1.174 177.093 175.800 0.198 0.000 1.142 42 F CA 1.430 59.542 58.000 0.188 0.000 1.322 42 F CB 1.169 40.177 39.000 0.013 0.000 1.126 42 F HN 1.030 nan 8.300 nan 0.000 0.599 43 S N -0.697 115.172 115.700 0.282 0.000 2.720 43 S HA 0.367 4.843 4.470 0.011 0.000 0.287 43 S C 0.375 175.048 174.600 0.121 0.000 1.168 43 S CA -0.125 58.202 58.200 0.213 0.000 0.832 43 S CB 1.247 64.571 63.200 0.207 0.000 1.166 43 S HN 0.611 nan 8.310 nan 0.000 0.493 44 T N -1.783 112.792 114.554 0.036 0.000 3.160 44 T HA 0.175 4.532 4.350 0.011 0.000 0.257 44 T C 0.712 175.423 174.700 0.019 0.000 1.147 44 T CA 0.700 62.810 62.100 0.018 0.000 1.064 44 T CB -0.646 68.198 68.868 -0.039 0.000 0.949 44 T HN 0.709 nan 8.240 nan 0.000 0.526 45 E N 0.538 120.757 120.200 0.033 0.000 2.478 45 E HA 0.247 4.604 4.350 0.011 0.000 0.194 45 E C 0.284 176.901 176.600 0.028 0.000 1.045 45 E CA -0.145 56.277 56.400 0.037 0.000 0.868 45 E CB 0.054 29.795 29.700 0.068 0.000 0.885 45 E HN 0.533 nan 8.360 nan 0.000 0.505 46 L N 1.821 123.063 121.223 0.033 0.000 2.439 46 L HA 0.229 4.575 4.340 0.011 0.000 0.261 46 L C -2.119 174.771 176.870 0.033 0.000 1.153 46 L CA -2.262 52.586 54.840 0.014 0.000 0.808 46 L CB 0.143 42.211 42.059 0.015 0.000 1.126 46 L HN -0.264 nan 8.230 nan 0.000 0.460 47 P HA -0.078 nan 4.420 nan 0.000 0.264 47 P C -0.001 177.335 177.300 0.060 0.000 1.183 47 P CA 0.215 63.337 63.100 0.037 0.000 0.763 47 P CB 0.738 32.459 31.700 0.034 0.000 0.807 48 A N 3.434 126.288 122.820 0.056 0.000 1.948 48 A HA -0.237 4.090 4.320 0.011 0.000 0.220 48 A C 2.142 179.778 177.584 0.087 0.000 1.177 48 A CA 2.423 54.501 52.037 0.068 0.000 0.636 48 A CB -1.630 17.401 19.000 0.051 0.000 0.815 48 A HN 0.616 nan 8.150 nan 0.000 0.449 49 S N -0.954 114.794 115.700 0.079 0.000 2.447 49 S HA -0.159 4.317 4.470 0.011 0.000 0.233 49 S C 1.686 176.365 174.600 0.131 0.000 1.006 49 S CA 1.273 59.528 58.200 0.091 0.000 0.957 49 S CB -0.333 62.910 63.200 0.072 0.000 0.773 49 S HN 0.717 nan 8.310 nan 0.000 0.507 50 Q N 0.334 120.220 119.800 0.144 0.000 2.408 50 Q HA 0.168 4.515 4.340 0.011 0.000 0.205 50 Q C 1.916 178.104 176.000 0.314 0.000 0.919 50 Q CA 0.357 56.286 55.803 0.210 0.000 0.932 50 Q CB -0.018 28.806 28.738 0.143 0.000 1.058 50 Q HN 0.706 nan 8.270 nan 0.000 0.517 51 Q N -0.000 119.954 119.800 0.257 0.000 2.435 51 Q HA 0.072 4.419 4.340 0.011 0.000 0.207 51 Q C 0.120 176.300 176.000 0.299 0.000 0.956 51 Q CA 0.058 56.042 55.803 0.301 0.000 0.917 51 Q CB 0.412 29.269 28.738 0.199 0.000 0.997 51 Q HN 0.031 nan 8.270 nan 0.000 0.497 52 S N 0.206 116.058 115.700 0.253 0.000 2.516 52 S HA 0.267 4.744 4.470 0.011 0.000 0.282 52 S C 0.930 175.621 174.600 0.153 0.000 1.286 52 S CA 0.617 58.918 58.200 0.169 0.000 1.066 52 S CB 0.674 63.947 63.200 0.121 0.000 0.884 52 S HN 0.637 nan 8.310 nan 0.000 0.491 53 G N 2.678 111.496 108.800 0.030 0.000 2.136 53 G HA2 -0.169 3.797 3.960 0.011 0.000 0.242 53 G HA3 -0.169 3.797 3.960 0.011 0.000 0.242 53 G C -0.104 174.558 174.900 -0.397 0.000 0.989 53 G CA -0.146 44.867 45.100 -0.146 0.000 0.682 53 G HN 0.760 nan 8.290 nan 0.000 0.522 54 H N -0.622 118.402 119.070 -0.076 0.000 2.894 54 H HA 0.594 5.157 4.556 0.012 0.000 0.368 54 H C -0.631 174.653 175.328 -0.073 0.000 1.181 54 H CA -0.261 55.688 56.048 -0.165 0.000 1.146 54 H CB 1.922 31.481 29.762 -0.337 0.000 1.839 54 H HN 0.124 nan 8.280 nan 0.000 0.557 55 S N 1.537 117.270 115.700 0.055 0.000 2.499 55 S HA 0.352 4.829 4.470 0.011 0.000 0.279 55 S C 0.101 174.773 174.600 0.119 0.000 1.219 55 S CA -0.724 57.511 58.200 0.058 0.000 1.062 55 S CB 0.673 63.885 63.200 0.020 0.000 0.978 55 S HN 0.426 nan 8.310 nan 0.000 0.489 56 V N 2.387 122.385 119.914 0.139 0.000 2.864 56 V HA 0.646 4.773 4.120 0.011 0.000 0.314 56 V C -0.897 175.316 176.094 0.199 0.000 1.073 56 V CA -1.115 61.306 62.300 0.201 0.000 0.956 56 V CB 1.292 33.236 31.823 0.202 0.000 1.023 56 V HN 0.842 nan 8.190 nan 0.000 0.435 57 Y N 3.188 123.530 120.300 0.070 0.000 2.310 57 Y HA 0.609 5.165 4.550 0.011 0.000 0.326 57 Y C 0.076 175.962 175.900 -0.023 0.000 1.151 57 Y CA -0.200 57.907 58.100 0.012 0.000 1.195 57 Y CB 1.452 39.918 38.460 0.011 0.000 1.210 57 Y HN 0.931 nan 8.280 nan 0.000 0.483 58 N N 7.364 125.747 118.700 -0.528 0.000 2.564 58 N HA 0.360 5.106 4.740 0.011 0.000 0.248 58 N C -2.472 172.456 175.510 -0.969 0.000 0.986 58 N CA -2.660 50.061 53.050 -0.549 0.000 0.921 58 N CB 1.722 40.056 38.487 -0.255 0.000 1.136 58 N HN 0.340 nan 8.380 nan 0.000 0.509 59 P HA -0.128 nan 4.420 nan 0.000 0.218 59 P C 1.039 177.923 177.300 -0.693 0.000 1.148 59 P CA 1.180 63.483 63.100 -1.329 0.000 0.822 59 P CB 0.176 30.734 31.700 -1.903 0.000 0.784 60 S N -0.820 114.607 115.700 -0.455 0.000 2.447 60 S HA -0.023 4.454 4.470 0.011 0.000 0.233 60 S C 2.034 176.550 174.600 -0.140 0.000 1.006 60 S CA 0.898 58.979 58.200 -0.198 0.000 0.957 60 S CB -1.209 61.916 63.200 -0.126 0.000 0.773 60 S HN 0.116 nan 8.310 nan 0.000 0.507 61 A N 2.092 124.801 122.820 -0.185 0.000 1.873 61 A HA 0.038 4.365 4.320 0.011 0.000 0.215 61 A C 2.384 179.935 177.584 -0.056 0.000 1.186 61 A CA 1.996 53.969 52.037 -0.107 0.000 0.616 61 A CB -0.854 18.076 19.000 -0.117 0.000 0.823 61 A HN 0.815 nan 8.150 nan 0.000 0.442 62 T N -5.206 109.312 114.554 -0.059 0.000 3.131 62 T HA 0.402 4.759 4.350 0.011 0.000 0.283 62 T C 0.780 175.530 174.700 0.082 0.000 0.906 62 T CA 0.548 62.665 62.100 0.028 0.000 0.882 62 T CB -0.295 68.617 68.868 0.074 0.000 1.208 62 T HN 0.613 nan 8.240 nan 0.000 0.561 63 G N 1.336 110.179 108.800 0.072 0.000 2.504 63 G HA2 0.564 4.531 3.960 0.011 0.000 0.288 63 G HA3 0.564 4.531 3.960 0.011 0.000 0.288 63 G C -0.770 174.300 174.900 0.283 0.000 1.182 63 G CA -0.637 44.603 45.100 0.233 0.000 0.894 63 G HN 0.111 nan 8.290 nan 0.000 0.521 64 K N 1.048 121.629 120.400 0.302 0.000 2.293 64 K HA 0.207 4.534 4.320 0.011 0.000 0.267 64 K C 0.102 176.822 176.600 0.200 0.000 1.010 64 K CA -0.366 56.047 56.287 0.209 0.000 0.875 64 K CB 1.944 34.504 32.500 0.099 0.000 1.106 64 K HN 0.769 nan 8.250 nan 0.000 0.450 65 E N 3.333 123.614 120.200 0.134 0.000 2.398 65 E HA 0.056 4.413 4.350 0.011 0.000 0.263 65 E C -0.648 175.789 176.600 -0.272 0.000 1.046 65 E CA -0.240 55.959 56.400 -0.335 0.000 0.908 65 E CB 0.607 30.187 29.700 -0.200 0.000 0.963 65 E HN 0.382 nan 8.360 nan 0.000 0.431 66 L N 4.144 125.144 121.223 -0.372 0.000 2.287 66 L HA 0.172 4.518 4.340 0.011 0.000 0.280 66 L C 0.305 177.116 176.870 -0.098 0.000 1.055 66 L CA -0.506 54.153 54.840 -0.301 0.000 0.863 66 L CB 1.103 42.807 42.059 -0.591 0.000 1.245 66 L HN 0.470 nan 8.230 nan 0.000 0.432 67 S N 2.216 117.901 115.700 -0.026 0.000 2.552 67 S HA 0.263 4.740 4.470 0.011 0.000 0.289 67 S C 1.302 176.003 174.600 0.169 0.000 1.304 67 S CA 0.856 59.081 58.200 0.042 0.000 1.063 67 S CB 0.469 63.688 63.200 0.032 0.000 0.848 67 S HN 0.999 nan 8.310 nan 0.000 0.499 68 G N 3.136 111.999 108.800 0.106 0.000 2.179 68 G HA2 -0.252 3.715 3.960 0.011 0.000 0.260 68 G HA3 -0.252 3.715 3.960 0.011 0.000 0.260 68 G C -0.170 174.745 174.900 0.025 0.000 0.977 68 G CA 0.460 45.597 45.100 0.061 0.000 0.641 68 G HN 0.697 nan 8.290 nan 0.000 0.533 69 Y N 1.545 121.821 120.300 -0.041 0.000 2.334 69 Y HA 0.607 5.163 4.550 0.011 0.000 0.328 69 Y C 1.077 176.986 175.900 0.014 0.000 1.130 69 Y CA 0.104 58.198 58.100 -0.011 0.000 1.163 69 Y CB 1.854 40.305 38.460 -0.016 0.000 1.207 69 Y HN 0.397 nan 8.280 nan 0.000 0.471 70 T N 0.284 114.919 114.554 0.135 0.000 2.865 70 T HA 0.727 5.084 4.350 0.011 0.000 0.294 70 T C -1.349 173.484 174.700 0.222 0.000 1.119 70 T CA -0.914 61.249 62.100 0.105 0.000 1.007 70 T CB 2.030 70.875 68.868 -0.038 0.000 1.225 70 T HN 0.752 nan 8.240 nan 0.000 0.515 71 W N -0.482 120.813 121.300 -0.009 0.000 3.118 71 W HA 0.770 5.436 4.660 0.011 0.000 0.328 71 W C -1.773 174.704 176.519 -0.070 0.000 1.239 71 W CA -1.165 56.167 57.345 -0.021 0.000 1.176 71 W CB 0.991 30.453 29.460 0.004 0.000 1.433 71 W HN 0.984 nan 8.180 nan 0.000 0.562 72 S N 2.330 118.073 115.700 0.072 0.000 2.626 72 S HA 0.614 5.091 4.470 0.011 0.000 0.275 72 S C -1.874 172.733 174.600 0.011 0.000 1.175 72 S CA -0.483 57.625 58.200 -0.152 0.000 0.982 72 S CB 1.060 64.152 63.200 -0.179 0.000 1.093 72 S HN 0.577 nan 8.310 nan 0.000 0.472 73 I N 3.939 124.496 120.570 -0.023 0.000 2.730 73 I HA 0.765 4.941 4.170 0.011 0.000 0.298 73 I C -0.767 175.223 176.117 -0.212 0.000 1.089 73 I CA -0.223 61.021 61.300 -0.094 0.000 1.041 73 I CB 2.167 40.135 38.000 -0.053 0.000 1.235 73 I HN 0.693 nan 8.210 nan 0.000 0.423 74 S N 5.396 120.937 115.700 -0.266 0.000 2.521 74 S HA 0.630 5.106 4.470 0.011 0.000 0.295 74 S C -1.339 173.111 174.600 -0.250 0.000 1.098 74 S CA -0.448 57.652 58.200 -0.167 0.000 0.999 74 S CB 1.175 64.355 63.200 -0.034 0.000 1.034 74 S HN 0.526 nan 8.310 nan 0.000 0.483 75 Y N 1.407 121.837 120.300 0.215 0.000 2.545 75 Y HA 0.575 5.133 4.550 0.012 0.000 0.324 75 Y C 1.875 177.869 175.900 0.156 0.000 1.220 75 Y CA -0.341 57.893 58.100 0.223 0.000 1.290 75 Y CB 0.767 39.397 38.460 0.284 0.000 1.355 75 Y HN 0.793 nan 8.280 nan 0.000 0.516 76 G N -0.193 108.808 108.800 0.336 0.000 2.448 76 G HA2 -0.246 3.721 3.960 0.011 0.000 0.219 76 G HA3 -0.246 3.721 3.960 0.011 0.000 0.219 76 G C 0.690 175.667 174.900 0.128 0.000 1.127 76 G CA 1.148 46.361 45.100 0.189 0.000 0.766 76 G HN 0.760 nan 8.290 nan 0.000 0.552 77 D N -1.056 119.431 120.400 0.145 0.000 2.319 77 D HA 0.267 4.914 4.640 0.011 0.000 0.230 77 D C 1.651 177.991 176.300 0.067 0.000 1.094 77 D CA 0.395 54.437 54.000 0.069 0.000 0.856 77 D CB -0.457 40.362 40.800 0.032 0.000 0.915 77 D HN 0.416 nan 8.370 nan 0.000 0.517 78 G N 0.129 108.997 108.800 0.113 0.000 2.179 78 G HA2 -0.302 3.664 3.960 0.011 0.000 0.260 78 G HA3 -0.302 3.664 3.960 0.011 0.000 0.260 78 G C 0.471 175.443 174.900 0.120 0.000 0.977 78 G CA 0.426 45.583 45.100 0.095 0.000 0.641 78 G HN 0.815 nan 8.290 nan 0.000 0.533 79 S N -0.186 115.615 115.700 0.169 0.000 2.614 79 S HA 0.794 5.271 4.470 0.011 0.000 0.265 79 S C 0.256 175.132 174.600 0.460 0.000 1.303 79 S CA 0.797 59.114 58.200 0.195 0.000 1.000 79 S CB 2.013 65.124 63.200 -0.148 0.000 0.935 79 S HN 2.078 nan 8.310 nan 0.000 0.551 80 S N -0.514 115.489 115.700 0.505 0.000 2.588 80 S HA 0.867 5.343 4.470 0.011 0.000 0.269 80 S C -0.957 173.753 174.600 0.182 0.000 1.157 80 S CA -0.561 57.822 58.200 0.306 0.000 0.824 80 S CB 1.025 64.281 63.200 0.094 0.000 1.126 80 S HN 2.016 nan 8.310 nan 0.000 0.464 81 A N 0.590 123.328 122.820 -0.136 0.000 2.612 81 A HA 0.964 5.290 4.320 0.011 0.000 0.293 81 A C -0.489 176.626 177.584 -0.781 0.000 1.075 81 A CA -0.193 51.537 52.037 -0.511 0.000 0.680 81 A CB 1.136 19.483 19.000 -1.088 0.000 1.279 81 A HN 2.325 nan 8.150 nan 0.000 0.411 82 S N -0.494 114.528 115.700 -1.130 0.000 2.625 82 S HA 0.992 5.468 4.470 0.011 0.000 0.271 82 S C -0.068 173.525 174.600 -1.679 0.000 1.161 82 S CA 0.144 57.373 58.200 -1.618 0.000 0.820 82 S CB 1.223 63.945 63.200 -0.797 0.000 1.137 82 S HN 2.722 nan 8.310 nan 0.000 0.470 83 G N 0.914 108.701 108.800 -1.687 0.000 2.399 83 G HA2 0.431 4.398 3.960 0.011 0.000 0.256 83 G HA3 0.431 4.398 3.960 0.011 0.000 0.256 83 G C -1.890 172.836 174.900 -0.291 0.000 1.236 83 G CA -0.089 44.631 45.100 -0.634 0.000 0.914 83 G HN 1.274 nan 8.290 nan 0.000 0.482 84 N N -1.408 117.446 118.700 0.257 0.000 2.890 84 N HA 0.767 5.513 4.740 0.011 0.000 0.317 84 N C -1.085 174.693 175.510 0.447 0.000 1.355 84 N CA -0.694 52.536 53.050 0.301 0.000 0.803 84 N CB 1.710 40.279 38.487 0.136 0.000 1.465 84 N HN 0.828 nan 8.380 nan 0.000 0.591 85 V N -0.188 119.773 119.914 0.078 0.000 2.760 85 V HA 0.604 4.731 4.120 0.011 0.000 0.309 85 V C -1.267 174.572 176.094 -0.425 0.000 1.077 85 V CA -0.611 61.705 62.300 0.027 0.000 0.910 85 V CB 1.099 32.972 31.823 0.084 0.000 1.008 85 V HN 0.603 nan 8.190 nan 0.000 0.424 86 F N 0.818 120.836 119.950 0.114 0.000 2.611 86 F HA 0.772 5.306 4.527 0.011 0.000 0.324 86 F C 0.453 176.281 175.800 0.047 0.000 1.061 86 F CA -0.712 57.349 58.000 0.101 0.000 0.954 86 F CB 2.373 41.499 39.000 0.210 0.000 1.301 86 F HN 0.529 nan 8.300 nan 0.000 0.482 87 T N -1.528 113.150 114.554 0.207 0.000 2.855 87 T HA 0.705 5.062 4.350 0.011 0.000 0.281 87 T C -1.236 173.556 174.700 0.152 0.000 1.007 87 T CA -0.508 61.657 62.100 0.107 0.000 1.009 87 T CB 2.233 71.120 68.868 0.031 0.000 0.983 87 T HN 0.555 nan 8.240 nan 0.000 0.455 88 D N 0.284 120.739 120.400 0.092 0.000 2.759 88 D HA 0.408 5.054 4.640 0.011 0.000 0.321 88 D C -0.946 175.374 176.300 0.034 0.000 1.267 88 D CA -0.557 53.497 54.000 0.091 0.000 0.933 88 D CB 2.439 43.304 40.800 0.109 0.000 1.431 88 D HN 0.537 nan 8.370 nan 0.000 0.504 89 S N -0.011 115.705 115.700 0.027 0.000 2.513 89 S HA 0.557 5.033 4.470 0.011 0.000 0.276 89 S C -0.433 174.123 174.600 -0.074 0.000 1.254 89 S CA -0.478 57.699 58.200 -0.039 0.000 1.053 89 S CB 0.940 64.129 63.200 -0.018 0.000 0.958 89 S HN 0.220 nan 8.310 nan 0.000 0.491 90 V N 3.909 123.769 119.914 -0.091 0.000 2.531 90 V HA 0.493 4.620 4.120 0.011 0.000 0.301 90 V C -0.237 175.822 176.094 -0.057 0.000 1.034 90 V CA -0.605 61.642 62.300 -0.089 0.000 0.865 90 V CB 2.208 33.989 31.823 -0.069 0.000 0.995 90 V HN 0.864 nan 8.190 nan 0.000 0.424 91 T N 4.233 118.713 114.554 -0.122 0.000 2.812 91 T HA 0.644 5.001 4.350 0.011 0.000 0.282 91 T C -0.676 173.906 174.700 -0.196 0.000 0.990 91 T CA -0.444 61.600 62.100 -0.094 0.000 0.960 91 T CB 1.699 70.533 68.868 -0.057 0.000 0.948 91 T HN 0.334 nan 8.240 nan 0.000 0.438 92 V N 2.431 122.209 119.914 -0.226 0.000 2.409 92 V HA 0.620 4.746 4.120 0.011 0.000 0.290 92 V C 0.901 176.969 176.094 -0.042 0.000 1.017 92 V CA -0.584 61.545 62.300 -0.285 0.000 0.841 92 V CB 1.188 32.505 31.823 -0.844 0.000 1.003 92 V HN 1.213 nan 8.190 nan 0.000 0.426 93 G N 3.706 112.531 108.800 0.041 0.000 2.356 93 G HA2 0.049 4.015 3.960 0.011 0.000 0.296 93 G HA3 0.049 4.015 3.960 0.011 0.000 0.296 93 G C 1.222 176.193 174.900 0.117 0.000 1.022 93 G CA 0.823 45.999 45.100 0.126 0.000 0.961 93 G HN 2.346 nan 8.290 nan 0.000 0.510 94 G N -3.156 105.684 108.800 0.066 0.000 2.189 94 G HA2 -0.084 3.882 3.960 0.011 0.000 0.267 94 G HA3 -0.084 3.882 3.960 0.011 0.000 0.267 94 G C 0.459 175.401 174.900 0.070 0.000 0.975 94 G CA 0.654 45.789 45.100 0.059 0.000 0.644 94 G HN 1.677 nan 8.290 nan 0.000 0.537 95 V N 1.583 121.553 119.914 0.093 0.000 2.407 95 V HA 0.597 4.723 4.120 0.011 0.000 0.278 95 V C 0.507 176.661 176.094 0.100 0.000 1.037 95 V CA 0.107 62.470 62.300 0.104 0.000 0.900 95 V CB 1.621 33.532 31.823 0.148 0.000 0.983 95 V HN 0.269 nan 8.190 nan 0.000 0.459 96 T N 4.602 119.159 114.554 0.005 0.000 2.771 96 T HA 0.630 4.986 4.350 0.011 0.000 0.281 96 T C 0.076 174.633 174.700 -0.237 0.000 0.982 96 T CA -0.276 61.756 62.100 -0.113 0.000 0.978 96 T CB 1.489 70.197 68.868 -0.266 0.000 0.930 96 T HN 0.838 nan 8.240 nan 0.000 0.447 97 A N 4.021 126.731 122.820 -0.183 0.000 2.260 97 A HA 0.493 4.820 4.320 0.011 0.000 0.312 97 A C -0.063 177.357 177.584 -0.272 0.000 1.321 97 A CA -0.696 51.208 52.037 -0.221 0.000 0.928 97 A CB 0.087 18.986 19.000 -0.169 0.000 1.158 97 A HN 0.892 nan 8.150 nan 0.000 0.542 98 H N 1.290 120.340 119.070 -0.033 0.000 2.548 98 H HA 0.388 4.951 4.556 0.011 0.000 0.331 98 H C 1.280 176.594 175.328 -0.023 0.000 1.093 98 H CA 0.811 56.850 56.048 -0.016 0.000 1.367 98 H CB 1.423 31.176 29.762 -0.014 0.000 1.455 98 H HN 1.209 nan 8.280 nan 0.000 0.519 99 G N 2.938 111.792 108.800 0.089 0.000 2.176 99 G HA2 -0.293 3.673 3.960 0.011 0.000 0.252 99 G HA3 -0.293 3.673 3.960 0.011 0.000 0.252 99 G C 0.342 175.244 174.900 0.003 0.000 1.024 99 G CA 0.466 45.592 45.100 0.043 0.000 0.755 99 G HN 0.655 nan 8.290 nan 0.000 0.507 100 Q N 0.448 120.243 119.800 -0.009 0.000 2.332 100 Q HA 0.650 4.997 4.340 0.011 0.000 0.263 100 Q C 0.563 176.549 176.000 -0.023 0.000 0.979 100 Q CA 0.493 56.280 55.803 -0.026 0.000 0.885 100 Q CB 0.875 29.606 28.738 -0.012 0.000 1.218 100 Q HN 1.262 nan 8.270 nan 0.000 0.405 101 A N 4.221 127.020 122.820 -0.035 0.000 2.451 101 A HA 0.463 4.790 4.320 0.011 0.000 0.266 101 A C -0.770 176.781 177.584 -0.054 0.000 1.119 101 A CA -0.497 51.519 52.037 -0.035 0.000 0.786 101 A CB 0.209 19.181 19.000 -0.046 0.000 1.061 101 A HN 0.566 nan 8.150 nan 0.000 0.503 102 V N 4.290 124.192 119.914 -0.020 0.000 2.417 102 V HA 0.239 4.366 4.120 0.011 0.000 0.291 102 V C 0.007 176.105 176.094 0.005 0.000 1.024 102 V CA -0.442 61.809 62.300 -0.081 0.000 0.861 102 V CB 1.402 33.109 31.823 -0.192 0.000 0.985 102 V HN 0.955 nan 8.190 nan 0.000 0.436 103 Q N 3.416 123.123 119.800 -0.155 0.000 2.377 103 Q HA 0.603 4.950 4.340 0.011 0.000 0.249 103 Q C 0.068 176.148 176.000 0.134 0.000 1.005 103 Q CA -0.288 55.320 55.803 -0.326 0.000 0.912 103 Q CB 1.548 29.489 28.738 -1.327 0.000 1.223 103 Q HN 0.883 nan 8.270 nan 0.000 0.459 104 A N 2.267 125.422 122.820 0.558 0.000 2.354 104 A HA 0.573 4.899 4.320 0.011 0.000 0.281 104 A C 0.129 178.120 177.584 0.678 0.000 1.174 104 A CA -0.412 51.984 52.037 0.599 0.000 0.828 104 A CB 0.379 19.739 19.000 0.600 0.000 1.099 104 A HN 0.770 nan 8.150 nan 0.000 0.516 105 A N 2.304 125.458 122.820 0.557 0.000 2.440 105 A HA 0.408 4.734 4.320 0.011 0.000 0.251 105 A C 0.722 178.347 177.584 0.068 0.000 1.089 105 A CA -0.029 52.189 52.037 0.301 0.000 0.779 105 A CB 0.253 19.285 19.000 0.053 0.000 1.022 105 A HN 0.946 nan 8.150 nan 0.000 0.492 106 Q N -0.284 119.454 119.800 -0.104 0.000 2.391 106 Q HA 0.103 4.449 4.340 0.011 0.000 0.243 106 Q C -0.392 175.514 176.000 -0.157 0.000 0.874 106 Q CA 0.500 56.243 55.803 -0.100 0.000 0.950 106 Q CB 0.506 29.175 28.738 -0.115 0.000 1.103 106 Q HN 0.857 nan 8.270 nan 0.000 0.544 107 Q N 0.784 120.433 119.800 -0.253 0.000 2.345 107 Q HA 0.527 4.874 4.340 0.011 0.000 0.275 107 Q C -0.924 174.909 176.000 -0.279 0.000 1.063 107 Q CA -0.512 55.156 55.803 -0.225 0.000 0.819 107 Q CB 2.918 31.526 28.738 -0.218 0.000 1.356 107 Q HN 0.190 nan 8.270 nan 0.000 0.418 108 I N -1.820 118.645 120.570 -0.175 0.000 2.722 108 I HA 0.604 4.780 4.170 0.011 0.000 0.295 108 I C 0.104 176.266 176.117 0.075 0.000 1.161 108 I CA -0.953 60.289 61.300 -0.097 0.000 1.032 108 I CB 2.245 40.159 38.000 -0.143 0.000 1.244 108 I HN 0.605 nan 8.210 nan 0.000 0.421 109 S N 3.599 119.427 115.700 0.213 0.000 2.624 109 S HA 0.558 5.034 4.470 0.011 0.000 0.263 109 S C 1.351 176.040 174.600 0.148 0.000 1.287 109 S CA -0.034 58.254 58.200 0.148 0.000 0.990 109 S CB 1.621 64.907 63.200 0.143 0.000 0.950 109 S HN 1.041 nan 8.310 nan 0.000 0.561 110 A N 0.834 123.702 122.820 0.081 0.000 1.948 110 A HA -0.188 4.139 4.320 0.011 0.000 0.220 110 A C 2.254 179.874 177.584 0.061 0.000 1.177 110 A CA 2.095 54.176 52.037 0.074 0.000 0.636 110 A CB -1.322 17.702 19.000 0.040 0.000 0.815 110 A HN 0.908 nan 8.150 nan 0.000 0.449 111 Q N -1.146 118.634 119.800 -0.035 0.000 2.096 111 Q HA -0.163 4.183 4.340 0.011 0.000 0.204 111 Q C 1.726 177.662 176.000 -0.105 0.000 0.982 111 Q CA 2.076 57.784 55.803 -0.157 0.000 0.850 111 Q CB -0.424 28.110 28.738 -0.340 0.000 0.901 111 Q HN 0.799 nan 8.270 nan 0.000 0.422 112 F N 0.385 120.472 119.950 0.229 0.000 2.293 112 F HA -0.112 4.421 4.527 0.011 0.000 0.297 112 F C 2.258 178.302 175.800 0.407 0.000 1.089 112 F CA 0.668 58.884 58.000 0.361 0.000 1.377 112 F CB 0.015 39.268 39.000 0.422 0.000 1.051 112 F HN 0.068 nan 8.300 nan 0.000 0.511 113 Q N 0.040 120.098 119.800 0.430 0.000 2.224 113 Q HA -0.223 4.123 4.340 0.011 0.000 0.203 113 Q C 1.875 178.063 176.000 0.313 0.000 0.970 113 Q CA 1.282 57.304 55.803 0.365 0.000 0.865 113 Q CB -0.283 28.592 28.738 0.228 0.000 0.922 113 Q HN 0.542 nan 8.270 nan 0.000 0.445 114 Q N 0.278 120.215 119.800 0.229 0.000 2.331 114 Q HA -0.041 4.306 4.340 0.011 0.000 0.203 114 Q C 0.051 176.149 176.000 0.163 0.000 0.944 114 Q CA 0.255 56.153 55.803 0.159 0.000 0.892 114 Q CB 0.407 29.198 28.738 0.090 0.000 0.983 114 Q HN 0.127 nan 8.270 nan 0.000 0.482 115 D N 0.550 121.086 120.400 0.227 0.000 2.393 115 D HA -0.003 4.643 4.640 0.011 0.000 0.232 115 D C 0.350 176.767 176.300 0.194 0.000 1.192 115 D CA 0.047 54.165 54.000 0.196 0.000 0.882 115 D CB 0.962 41.902 40.800 0.233 0.000 1.038 115 D HN 0.124 nan 8.370 nan 0.000 0.499 116 T N 0.313 114.881 114.554 0.023 0.000 3.188 116 T HA 0.063 4.420 4.350 0.011 0.000 0.250 116 T C 1.066 175.633 174.700 -0.222 0.000 1.077 116 T CA -0.255 61.698 62.100 -0.245 0.000 0.967 116 T CB -0.012 68.688 68.868 -0.280 0.000 1.006 116 T HN 0.162 nan 8.240 nan 0.000 0.552 117 N N 2.496 121.154 118.700 -0.071 0.000 2.354 117 N HA 0.035 4.781 4.740 0.011 0.000 0.179 117 N C 0.374 175.852 175.510 -0.054 0.000 1.021 117 N CA 0.582 53.595 53.050 -0.062 0.000 0.887 117 N CB -0.041 38.433 38.487 -0.022 0.000 0.974 117 N HN 0.787 nan 8.380 nan 0.000 0.437 118 N N -0.729 117.967 118.700 -0.007 0.000 2.405 118 N HA 0.222 4.968 4.740 0.011 0.000 0.285 118 N C -1.174 174.298 175.510 -0.062 0.000 1.262 118 N CA -0.607 52.432 53.050 -0.018 0.000 0.773 118 N CB 1.246 39.742 38.487 0.015 0.000 1.490 118 N HN -0.304 nan 8.380 nan 0.000 0.486 119 D N -0.704 119.629 120.400 -0.112 0.000 2.538 119 D HA 0.373 5.020 4.640 0.011 0.000 0.231 119 D C 0.252 176.507 176.300 -0.076 0.000 1.229 119 D CA 0.199 54.086 54.000 -0.187 0.000 0.828 119 D CB 0.370 41.124 40.800 -0.077 0.000 1.035 119 D HN 0.852 nan 8.370 nan 0.000 0.495 120 G N 0.110 108.747 108.800 -0.271 0.000 2.346 120 G HA2 0.151 4.118 3.960 0.011 0.000 0.294 120 G HA3 0.151 4.118 3.960 0.011 0.000 0.294 120 G C -2.029 172.412 174.900 -0.766 0.000 1.294 120 G CA -1.019 43.503 45.100 -0.962 0.000 0.962 120 G HN 0.045 nan 8.290 nan 0.000 0.508 121 L N -0.335 120.272 121.223 -1.026 0.000 2.354 121 L HA 0.835 5.182 4.340 0.011 0.000 0.269 121 L C -0.298 176.330 176.870 -0.403 0.000 1.005 121 L CA -0.722 53.803 54.840 -0.525 0.000 0.819 121 L CB 1.963 43.770 42.059 -0.420 0.000 1.311 121 L HN 0.733 nan 8.230 nan 0.000 0.423 122 L N 2.089 123.126 121.223 -0.310 0.000 2.316 122 L HA 0.742 5.089 4.340 0.011 0.000 0.280 122 L C 0.181 176.852 176.870 -0.333 0.000 1.006 122 L CA -0.279 54.296 54.840 -0.441 0.000 0.836 122 L CB 1.124 42.683 42.059 -0.834 0.000 1.221 122 L HN 0.677 nan 8.230 nan 0.000 0.418 123 G N 4.691 113.386 108.800 -0.175 0.000 2.390 123 G HA2 0.437 4.404 3.960 0.011 0.000 0.270 123 G HA3 0.437 4.404 3.960 0.011 0.000 0.270 123 G C 0.036 174.880 174.900 -0.094 0.000 1.211 123 G CA -0.407 44.666 45.100 -0.044 0.000 0.842 123 G HN 0.725 nan 8.290 nan 0.000 0.519 124 L N 1.660 122.850 121.223 -0.055 0.000 3.229 124 L HA 0.322 4.669 4.340 0.011 0.000 0.286 124 L C 1.477 178.485 176.870 0.229 0.000 1.239 124 L CA -0.322 54.471 54.840 -0.077 0.000 1.035 124 L CB 0.212 41.965 42.059 -0.510 0.000 1.408 124 L HN 0.614 nan 8.230 nan 0.000 0.593 125 A N -0.156 122.825 122.820 0.269 0.000 2.251 125 A HA 0.515 4.842 4.320 0.011 0.000 0.278 125 A C -0.299 177.315 177.584 0.050 0.000 1.206 125 A CA -0.218 52.003 52.037 0.306 0.000 0.822 125 A CB 0.075 19.288 19.000 0.356 0.000 1.187 125 A HN 0.075 nan 8.150 nan 0.000 0.504 126 F N -0.107 119.862 119.950 0.032 0.000 2.506 126 F HA 0.148 4.682 4.527 0.011 0.000 0.351 126 F C 1.818 177.626 175.800 0.014 0.000 1.136 126 F CA 0.790 58.780 58.000 -0.017 0.000 1.298 126 F CB 0.744 39.645 39.000 -0.164 0.000 1.145 126 F HN 0.469 nan 8.300 nan 0.000 0.593 127 S N 0.271 116.088 115.700 0.196 0.000 2.469 127 S HA -0.175 4.302 4.470 0.011 0.000 0.238 127 S C 2.164 176.812 174.600 0.081 0.000 0.998 127 S CA 1.058 59.325 58.200 0.111 0.000 0.957 127 S CB -0.463 62.789 63.200 0.087 0.000 0.764 127 S HN 0.773 nan 8.310 nan 0.000 0.514 128 S N 2.362 118.111 115.700 0.082 0.000 2.419 128 S HA -0.111 4.366 4.470 0.011 0.000 0.235 128 S C 1.475 176.073 174.600 -0.004 0.000 1.019 128 S CA 1.127 59.338 58.200 0.018 0.000 0.982 128 S CB -0.841 62.342 63.200 -0.029 0.000 0.789 128 S HN 0.803 nan 8.310 nan 0.000 0.490 129 I N -0.988 119.582 120.570 0.001 0.000 3.914 129 I HA 0.326 4.503 4.170 0.011 0.000 0.333 129 I C 0.265 176.400 176.117 0.030 0.000 1.449 129 I CA -0.733 60.557 61.300 -0.016 0.000 1.135 129 I CB -0.338 37.604 38.000 -0.095 0.000 1.073 129 I HN 0.079 nan 8.210 nan 0.000 0.401 130 N N 2.741 121.469 118.700 0.047 0.000 2.458 130 N HA -0.065 4.682 4.740 0.011 0.000 0.258 130 N C 1.146 176.694 175.510 0.064 0.000 1.219 130 N CA 1.046 54.131 53.050 0.058 0.000 0.902 130 N CB 1.150 39.669 38.487 0.052 0.000 1.076 130 N HN 0.419 nan 8.380 nan 0.000 0.455 131 T N -0.087 114.520 114.554 0.088 0.000 3.129 131 T HA 0.058 4.414 4.350 0.011 0.000 0.251 131 T C 0.914 175.700 174.700 0.143 0.000 1.117 131 T CA -0.226 61.940 62.100 0.109 0.000 1.034 131 T CB -0.148 68.803 68.868 0.140 0.000 0.968 131 T HN 0.177 nan 8.240 nan 0.000 0.526 132 V N 1.985 121.988 119.914 0.150 0.000 2.694 132 V HA 0.179 4.306 4.120 0.011 0.000 0.306 132 V C 0.151 176.325 176.094 0.134 0.000 1.054 132 V CA 0.271 62.688 62.300 0.194 0.000 1.161 132 V CB 0.627 32.566 31.823 0.194 0.000 0.916 132 V HN 0.572 nan 8.190 nan 0.000 0.490 133 Q N 6.067 125.925 119.800 0.097 0.000 2.372 133 Q HA 0.382 4.728 4.340 0.011 0.000 0.273 133 Q C -1.910 173.898 176.000 -0.319 0.000 1.078 133 Q CA -1.578 54.191 55.803 -0.057 0.000 0.806 133 Q CB 3.039 31.744 28.738 -0.056 0.000 1.332 133 Q HN 0.430 nan 8.270 nan 0.000 0.435 134 P HA -0.067 nan 4.420 nan 0.000 0.240 134 P C -0.654 176.565 177.300 -0.134 0.000 1.190 134 P CA 0.681 63.612 63.100 -0.282 0.000 0.781 134 P CB 0.827 32.337 31.700 -0.316 0.000 0.931 135 Q N 0.452 120.226 119.800 -0.044 0.000 2.330 135 Q HA 0.347 4.694 4.340 0.011 0.000 0.269 135 Q C 0.046 176.150 176.000 0.173 0.000 1.022 135 Q CA -0.655 55.216 55.803 0.113 0.000 0.796 135 Q CB 2.141 30.989 28.738 0.183 0.000 1.271 135 Q HN 0.017 nan 8.270 nan 0.000 0.450 136 S N 2.364 118.123 115.700 0.099 0.000 2.593 136 S HA 0.256 4.733 4.470 0.011 0.000 0.269 136 S C -0.017 174.632 174.600 0.081 0.000 1.334 136 S CA -0.607 57.648 58.200 0.090 0.000 1.015 136 S CB 1.051 64.286 63.200 0.058 0.000 0.912 136 S HN 0.458 nan 8.310 nan 0.000 0.541 137 Q N 0.790 120.627 119.800 0.062 0.000 2.306 137 Q HA 0.486 4.833 4.340 0.011 0.000 0.269 137 Q C -0.141 175.870 176.000 0.018 0.000 1.053 137 Q CA -0.683 55.138 55.803 0.029 0.000 0.879 137 Q CB 1.516 30.260 28.738 0.009 0.000 1.344 137 Q HN 0.941 nan 8.270 nan 0.000 0.464 138 T N -1.981 112.572 114.554 -0.001 0.000 2.909 138 T HA 0.401 4.758 4.350 0.011 0.000 0.286 138 T C 0.541 175.235 174.700 -0.009 0.000 1.002 138 T CA -0.645 61.453 62.100 -0.003 0.000 1.074 138 T CB 0.739 69.590 68.868 -0.029 0.000 0.984 138 T HN 0.619 nan 8.240 nan 0.000 0.495 139 T N 0.893 115.457 114.554 0.017 0.000 2.802 139 T HA 0.168 4.525 4.350 0.011 0.000 0.305 139 T C 0.909 175.613 174.700 0.006 0.000 1.053 139 T CA -0.645 61.471 62.100 0.028 0.000 1.058 139 T CB 0.110 69.028 68.868 0.083 0.000 0.988 139 T HN 0.581 nan 8.240 nan 0.000 0.539 140 F N 1.039 120.907 119.950 -0.137 0.000 2.120 140 F HA -0.086 4.448 4.527 0.012 0.000 0.300 140 F C 1.826 177.567 175.800 -0.099 0.000 1.095 140 F CA 1.577 59.468 58.000 -0.181 0.000 1.249 140 F CB -0.553 38.253 39.000 -0.323 0.000 0.995 140 F HN 0.705 nan 8.300 nan 0.000 0.480 141 F N 1.093 120.939 119.950 -0.175 0.000 2.102 141 F HA -0.217 4.317 4.527 0.012 0.000 0.298 141 F C 2.261 177.985 175.800 -0.126 0.000 1.105 141 F CA 1.890 59.801 58.000 -0.148 0.000 1.239 141 F CB -0.493 38.549 39.000 0.069 0.000 0.991 141 F HN -0.095 nan 8.300 nan 0.000 0.474 142 D N -0.212 120.074 120.400 -0.191 0.000 2.178 142 D HA -0.151 4.495 4.640 0.011 0.000 0.201 142 D C 2.236 178.369 176.300 -0.279 0.000 0.980 142 D CA 1.827 55.672 54.000 -0.258 0.000 0.842 142 D CB -0.547 40.217 40.800 -0.059 0.000 0.948 142 D HN 0.315 nan 8.370 nan 0.000 0.472 143 T N 0.337 114.727 114.554 -0.274 0.000 2.788 143 T HA -0.101 4.255 4.350 0.011 0.000 0.268 143 T C 2.069 176.579 174.700 -0.316 0.000 1.044 143 T CA 1.471 63.416 62.100 -0.259 0.000 1.139 143 T CB -0.051 68.673 68.868 -0.240 0.000 0.867 143 T HN 0.200 nan 8.240 nan 0.000 0.454 144 V N 0.689 120.319 119.914 -0.473 0.000 3.590 144 V HA 0.218 4.344 4.120 0.011 0.000 0.265 144 V C 2.108 178.014 176.094 -0.314 0.000 1.239 144 V CA 0.533 62.587 62.300 -0.411 0.000 1.117 144 V CB -0.469 31.003 31.823 -0.586 0.000 0.818 144 V HN 0.493 nan 8.190 nan 0.000 0.451 145 K N 2.793 122.934 120.400 -0.432 0.000 2.152 145 K HA -0.167 4.159 4.320 0.011 0.000 0.206 145 K C 2.085 178.583 176.600 -0.170 0.000 1.048 145 K CA 2.133 58.182 56.287 -0.398 0.000 0.933 145 K CB -0.786 31.250 32.500 -0.773 0.000 0.721 145 K HN 0.630 nan 8.250 nan 0.000 0.447 146 S N 0.726 116.339 115.700 -0.144 0.000 2.481 146 S HA -0.097 4.380 4.470 0.011 0.000 0.231 146 S C 1.994 176.569 174.600 -0.041 0.000 0.996 146 S CA 0.855 59.014 58.200 -0.070 0.000 0.942 146 S CB -0.287 62.874 63.200 -0.064 0.000 0.768 146 S HN 0.526 nan 8.310 nan 0.000 0.520 147 S N 0.644 116.312 115.700 -0.053 0.000 2.524 147 S HA 0.343 4.820 4.470 0.011 0.000 0.216 147 S C 0.629 175.242 174.600 0.021 0.000 0.987 147 S CA -0.593 57.597 58.200 -0.018 0.000 0.909 147 S CB -0.602 62.584 63.200 -0.024 0.000 0.781 147 S HN 0.489 nan 8.310 nan 0.000 0.521 148 L N 1.125 122.371 121.223 0.038 0.000 2.464 148 L HA 0.400 4.746 4.340 0.011 0.000 0.264 148 L C 1.888 178.827 176.870 0.116 0.000 1.199 148 L CA -0.143 54.767 54.840 0.117 0.000 0.818 148 L CB 0.318 42.488 42.059 0.185 0.000 1.102 148 L HN 0.268 nan 8.230 nan 0.000 0.473 149 A N 1.936 124.842 122.820 0.143 0.000 1.933 149 A HA -0.093 4.233 4.320 0.011 0.000 0.218 149 A C 0.840 178.505 177.584 0.136 0.000 1.175 149 A CA 1.309 53.421 52.037 0.125 0.000 0.628 149 A CB -0.107 18.975 19.000 0.137 0.000 0.814 149 A HN 0.800 nan 8.150 nan 0.000 0.444 150 Q N -1.162 118.746 119.800 0.180 0.000 2.331 150 Q HA 0.329 4.675 4.340 0.011 0.000 0.272 150 Q C -2.839 173.297 176.000 0.227 0.000 1.062 150 Q CA -2.222 53.685 55.803 0.174 0.000 0.806 150 Q CB 2.877 31.720 28.738 0.175 0.000 1.312 150 Q HN 0.098 nan 8.270 nan 0.000 0.431 151 P HA 0.111 nan 4.420 nan 0.000 0.225 151 P C -1.319 176.295 177.300 0.523 0.000 1.813 151 P CA -0.014 63.258 63.100 0.286 0.000 1.013 151 P CB -0.311 31.486 31.700 0.162 0.000 1.961 152 L N 0.043 121.607 121.223 0.569 0.000 2.671 152 L HA 0.838 5.184 4.340 0.011 0.000 0.259 152 L C -1.147 175.867 176.870 0.239 0.000 1.021 152 L CA -1.538 53.492 54.840 0.316 0.000 0.871 152 L CB 1.223 43.344 42.059 0.103 0.000 1.472 152 L HN -0.007 nan 8.230 nan 0.000 0.410 153 F N -0.968 118.840 119.950 -0.237 0.000 2.613 153 F HA 1.067 5.600 4.527 0.010 0.000 0.314 153 F C -0.520 175.033 175.800 -0.411 0.000 1.075 153 F CA -0.707 57.020 58.000 -0.454 0.000 0.945 153 F CB 1.445 39.937 39.000 -0.846 0.000 1.310 153 F HN 0.910 nan 8.300 nan 0.000 0.467 154 A N 1.188 123.812 122.820 -0.326 0.000 2.515 154 A HA 0.849 5.176 4.320 0.011 0.000 0.296 154 A C -1.988 175.338 177.584 -0.430 0.000 1.094 154 A CA -0.857 50.869 52.037 -0.518 0.000 0.718 154 A CB 1.904 20.473 19.000 -0.719 0.000 1.307 154 A HN 1.581 nan 8.150 nan 0.000 0.408 155 V N 0.219 119.777 119.914 -0.592 0.000 2.760 155 V HA 0.807 4.934 4.120 0.011 0.000 0.309 155 V C -0.668 175.166 176.094 -0.433 0.000 1.077 155 V CA 0.163 62.151 62.300 -0.519 0.000 0.910 155 V CB 1.745 33.328 31.823 -0.400 0.000 1.008 155 V HN 1.968 nan 8.190 nan 0.000 0.424 156 A N 7.585 130.223 122.820 -0.304 0.000 2.363 156 A HA 0.798 5.125 4.320 0.011 0.000 0.296 156 A C -1.061 176.376 177.584 -0.244 0.000 1.237 156 A CA -0.513 51.454 52.037 -0.117 0.000 0.773 156 A CB 0.690 19.742 19.000 0.086 0.000 1.153 156 A HN 0.847 nan 8.150 nan 0.000 0.473 157 L N 2.469 123.525 121.223 -0.279 0.000 2.307 157 L HA 0.519 4.865 4.340 0.011 0.000 0.282 157 L C 0.145 176.957 176.870 -0.097 0.000 1.051 157 L CA -0.399 54.209 54.840 -0.387 0.000 0.804 157 L CB 1.633 43.266 42.059 -0.710 0.000 1.197 157 L HN 0.685 nan 8.230 nan 0.000 0.431 158 K N 0.284 120.731 120.400 0.078 0.000 2.350 158 K HA 0.384 4.710 4.320 0.011 0.000 0.241 158 K C -1.050 175.722 176.600 0.287 0.000 0.994 158 K CA -1.148 55.233 56.287 0.156 0.000 0.839 158 K CB 1.956 34.517 32.500 0.102 0.000 1.244 158 K HN 0.377 nan 8.250 nan 0.000 0.443 159 H N 2.522 121.666 119.070 0.123 0.000 2.864 159 H HA 0.017 4.576 4.556 0.004 0.000 0.281 159 H C -0.396 174.969 175.328 0.061 0.000 1.093 159 H CA 0.671 56.783 56.048 0.106 0.000 1.453 159 H CB 0.234 30.041 29.762 0.075 0.000 1.462 159 H HN 0.370 nan 8.280 nan 0.000 0.480 160 Q N 2.797 122.400 119.800 -0.328 0.000 2.435 160 Q HA -0.272 4.075 4.340 0.011 0.000 0.312 160 Q C -0.858 175.044 176.000 -0.165 0.000 1.333 160 Q CA 1.176 56.786 55.803 -0.322 0.000 0.883 160 Q CB -1.430 26.970 28.738 -0.563 0.000 1.170 160 Q HN 0.876 nan 8.270 nan 0.000 0.443 161 Q N -1.252 118.514 119.800 -0.057 0.000 2.435 161 Q HA 0.543 4.890 4.340 0.011 0.000 0.282 161 Q C -2.713 173.303 176.000 0.026 0.000 1.020 161 Q CA -2.017 53.774 55.803 -0.020 0.000 0.820 161 Q CB 1.964 30.700 28.738 -0.004 0.000 1.436 161 Q HN -0.097 nan 8.270 nan 0.000 0.395 162 P HA 0.211 nan 4.420 nan 0.000 0.271 162 P C -0.569 176.752 177.300 0.034 0.000 1.218 162 P CA 0.092 63.209 63.100 0.028 0.000 0.780 162 P CB 0.710 32.416 31.700 0.010 0.000 0.901 163 G N 0.296 109.116 108.800 0.032 0.000 3.211 163 G HA2 0.710 4.676 3.960 0.011 0.000 0.262 163 G HA3 0.710 4.676 3.960 0.011 0.000 0.262 163 G C -1.043 173.827 174.900 -0.050 0.000 1.352 163 G CA -0.671 44.417 45.100 -0.020 0.000 1.004 163 G HN 0.512 nan 8.290 nan 0.000 0.559 164 V N -3.475 116.366 119.914 -0.123 0.000 3.130 164 V HA 0.768 4.895 4.120 0.011 0.000 0.310 164 V C -1.777 174.132 176.094 -0.309 0.000 1.158 164 V CA -1.385 60.860 62.300 -0.092 0.000 1.029 164 V CB 1.678 33.512 31.823 0.018 0.000 1.057 164 V HN 0.665 nan 8.190 nan 0.000 0.436 165 Y N 0.647 120.921 120.300 -0.043 0.000 2.328 165 Y HA 0.595 5.151 4.550 0.012 0.000 0.333 165 Y C -0.166 175.659 175.900 -0.125 0.000 0.958 165 Y CA -0.421 57.601 58.100 -0.131 0.000 1.167 165 Y CB 1.532 39.964 38.460 -0.046 0.000 1.151 165 Y HN 0.686 nan 8.280 nan 0.000 0.470 166 D N 4.065 124.388 120.400 -0.130 0.000 2.232 166 D HA 0.240 4.887 4.640 0.011 0.000 0.242 166 D C -0.968 175.226 176.300 -0.177 0.000 1.093 166 D CA -0.016 53.925 54.000 -0.098 0.000 0.845 166 D CB 1.155 41.673 40.800 -0.470 0.000 1.124 166 D HN 0.300 nan 8.370 nan 0.000 0.467 167 F N 0.153 120.329 119.950 0.376 0.000 2.427 167 F HA 0.409 4.942 4.527 0.011 0.000 0.346 167 F C 1.458 177.539 175.800 0.469 0.000 1.120 167 F CA -0.241 58.005 58.000 0.410 0.000 1.033 167 F CB 2.056 41.303 39.000 0.411 0.000 1.126 167 F HN 0.559 nan 8.300 nan 0.000 0.462 168 G N 2.957 112.084 108.800 0.545 0.000 2.176 168 G HA2 -0.287 3.680 3.960 0.011 0.000 0.253 168 G HA3 -0.287 3.680 3.960 0.011 0.000 0.253 168 G C -0.374 174.815 174.900 0.480 0.000 0.979 168 G CA 0.290 45.674 45.100 0.474 0.000 0.641 168 G HN 0.959 nan 8.290 nan 0.000 0.530 169 F N -1.406 118.658 119.950 0.189 0.000 2.713 169 F HA 0.803 5.336 4.527 0.011 0.000 0.311 169 F C -1.104 174.791 175.800 0.158 0.000 1.141 169 F CA -2.659 55.432 58.000 0.152 0.000 0.939 169 F CB 0.802 39.884 39.000 0.136 0.000 1.325 169 F HN 0.044 nan 8.300 nan 0.000 0.453 170 I N 2.104 122.621 120.570 -0.088 0.000 2.404 170 I HA 0.276 4.453 4.170 0.011 0.000 0.293 170 I C -1.086 174.994 176.117 -0.062 0.000 0.992 170 I CA -0.554 60.699 61.300 -0.078 0.000 1.149 170 I CB 1.528 39.605 38.000 0.129 0.000 1.315 170 I HN 0.556 nan 8.210 nan 0.000 0.446 171 D N 4.269 124.588 120.400 -0.134 0.000 2.428 171 D HA 0.189 4.836 4.640 0.011 0.000 0.221 171 D C 0.691 176.848 176.300 -0.239 0.000 1.123 171 D CA -0.023 53.931 54.000 -0.077 0.000 0.869 171 D CB 1.382 42.148 40.800 -0.057 0.000 1.032 171 D HN 0.366 nan 8.370 nan 0.000 0.506 172 S N 1.419 117.000 115.700 -0.199 0.000 2.474 172 S HA -0.140 4.336 4.470 0.011 0.000 0.235 172 S C 1.879 176.046 174.600 -0.721 0.000 0.997 172 S CA 0.985 58.855 58.200 -0.551 0.000 0.949 172 S CB -0.010 63.011 63.200 -0.298 0.000 0.766 172 S HN 0.654 nan 8.310 nan 0.000 0.517 173 S N 1.075 116.532 115.700 -0.403 0.000 2.555 173 S HA 0.097 4.573 4.470 0.011 0.000 0.230 173 S C 1.377 175.761 174.600 -0.359 0.000 0.978 173 S CA 0.352 58.357 58.200 -0.324 0.000 0.934 173 S CB -0.114 62.983 63.200 -0.171 0.000 0.766 173 S HN 0.260 nan 8.310 nan 0.000 0.533 174 K N 0.728 120.831 120.400 -0.494 0.000 2.444 174 K HA 0.181 4.508 4.320 0.011 0.000 0.193 174 K C -0.198 176.223 176.600 -0.298 0.000 1.024 174 K CA 0.163 56.201 56.287 -0.415 0.000 1.077 174 K CB -0.102 32.054 32.500 -0.573 0.000 0.833 174 K HN 0.813 nan 8.250 nan 0.000 0.517 175 Y N -2.772 117.304 120.300 -0.374 0.000 2.615 175 Y HA 0.471 5.027 4.550 0.010 0.000 0.341 175 Y C -0.529 175.280 175.900 -0.152 0.000 1.089 175 Y CA -1.333 56.627 58.100 -0.233 0.000 1.049 175 Y CB 0.711 39.035 38.460 -0.227 0.000 1.296 175 Y HN -0.323 nan 8.280 nan 0.000 0.470 176 T N 2.366 116.964 114.554 0.073 0.000 2.837 176 T HA 0.586 4.943 4.350 0.011 0.000 0.285 176 T C 0.525 175.300 174.700 0.125 0.000 0.984 176 T CA 0.501 62.614 62.100 0.023 0.000 1.049 176 T CB 0.737 69.627 68.868 0.036 0.000 0.947 176 T HN 1.483 nan 8.240 nan 0.000 0.472 177 G N 3.431 112.263 108.800 0.053 0.000 2.525 177 G HA2 -0.183 3.783 3.960 0.011 0.000 0.248 177 G HA3 -0.183 3.783 3.960 0.011 0.000 0.248 177 G C -0.208 174.798 174.900 0.178 0.000 1.238 177 G CA -0.272 44.877 45.100 0.082 0.000 0.926 177 G HN 0.883 nan 8.290 nan 0.000 0.574 178 S N -0.486 115.284 115.700 0.116 0.000 2.621 178 S HA 0.714 5.191 4.470 0.011 0.000 0.302 178 S C 0.384 174.930 174.600 -0.090 0.000 1.093 178 S CA -0.638 57.627 58.200 0.108 0.000 1.017 178 S CB 1.626 64.856 63.200 0.049 0.000 1.077 178 S HN 0.675 nan 8.310 nan 0.000 0.517 179 L N 1.741 122.837 121.223 -0.211 0.000 2.439 179 L HA 0.310 4.657 4.340 0.011 0.000 0.269 179 L C 0.280 176.913 176.870 -0.396 0.000 1.179 179 L CA 0.094 54.626 54.840 -0.514 0.000 0.828 179 L CB 0.528 42.199 42.059 -0.646 0.000 1.106 179 L HN 0.552 nan 8.230 nan 0.000 0.467 180 T N 1.423 115.655 114.554 -0.537 0.000 2.792 180 T HA 0.459 4.815 4.350 0.011 0.000 0.280 180 T C -0.814 173.687 174.700 -0.331 0.000 0.990 180 T CA -0.350 61.568 62.100 -0.304 0.000 0.960 180 T CB 0.582 69.294 68.868 -0.259 0.000 0.939 180 T HN 0.145 nan 8.240 nan 0.000 0.439 181 Y N 1.113 121.358 120.300 -0.092 0.000 2.419 181 Y HA 0.643 5.200 4.550 0.012 0.000 0.328 181 Y C 0.962 176.857 175.900 -0.008 0.000 1.162 181 Y CA -0.452 57.597 58.100 -0.085 0.000 1.174 181 Y CB 2.051 40.457 38.460 -0.091 0.000 1.228 181 Y HN 0.496 nan 8.280 nan 0.000 0.473 182 T N 0.676 115.333 114.554 0.172 0.000 2.900 182 T HA 0.574 4.931 4.350 0.011 0.000 0.303 182 T C -0.311 174.486 174.700 0.161 0.000 1.142 182 T CA -0.622 61.572 62.100 0.157 0.000 1.007 182 T CB 0.854 69.822 68.868 0.167 0.000 1.156 182 T HN 0.902 nan 8.240 nan 0.000 0.490 183 G N 1.581 110.469 108.800 0.146 0.000 2.483 183 G HA2 0.507 4.473 3.960 0.011 0.000 0.248 183 G HA3 0.507 4.473 3.960 0.011 0.000 0.248 183 G C -0.574 174.438 174.900 0.187 0.000 1.248 183 G CA -0.221 44.962 45.100 0.139 0.000 0.838 183 G HN 0.711 nan 8.290 nan 0.000 0.566 184 V N 2.111 122.133 119.914 0.180 0.000 2.483 184 V HA 0.251 4.378 4.120 0.011 0.000 0.295 184 V C -0.509 175.635 176.094 0.083 0.000 1.035 184 V CA -0.683 61.747 62.300 0.216 0.000 0.896 184 V CB 1.854 33.869 31.823 0.320 0.000 0.986 184 V HN 0.796 nan 8.190 nan 0.000 0.447 185 D N 3.547 123.992 120.400 0.074 0.000 2.443 185 D HA 0.177 4.824 4.640 0.011 0.000 0.221 185 D C 0.602 176.830 176.300 -0.119 0.000 1.097 185 D CA -0.495 53.490 54.000 -0.025 0.000 0.865 185 D CB 0.758 41.564 40.800 0.010 0.000 1.034 185 D HN 0.586 nan 8.370 nan 0.000 0.511 186 N N 1.784 120.289 118.700 -0.326 0.000 2.276 186 N HA -0.093 4.653 4.740 0.011 0.000 0.212 186 N C 1.132 176.390 175.510 -0.420 0.000 1.127 186 N CA 0.043 52.721 53.050 -0.621 0.000 0.834 186 N CB -0.013 37.517 38.487 -1.595 0.000 1.014 186 N HN 0.231 nan 8.380 nan 0.000 0.491 187 S N 0.058 115.611 115.700 -0.246 0.000 2.400 187 S HA -0.149 4.327 4.470 0.011 0.000 0.232 187 S C 1.374 175.872 174.600 -0.171 0.000 1.025 187 S CA 0.788 58.881 58.200 -0.179 0.000 0.993 187 S CB -0.225 62.906 63.200 -0.114 0.000 0.808 187 S HN 0.210 nan 8.310 nan 0.000 0.478 188 Q N 0.433 120.128 119.800 -0.174 0.000 2.220 188 Q HA 0.302 4.649 4.340 0.011 0.000 0.205 188 Q C 1.242 176.940 176.000 -0.504 0.000 0.865 188 Q CA 0.546 56.206 55.803 -0.238 0.000 0.960 188 Q CB 0.330 29.005 28.738 -0.104 0.000 1.097 188 Q HN 0.817 nan 8.270 nan 0.000 0.493 189 G N 0.654 109.228 108.800 -0.376 0.000 2.159 189 G HA2 -0.267 3.700 3.960 0.011 0.000 0.256 189 G HA3 -0.267 3.700 3.960 0.011 0.000 0.256 189 G C -0.125 174.722 174.900 -0.088 0.000 0.977 189 G CA 0.073 45.013 45.100 -0.267 0.000 0.652 189 G HN 0.251 nan 8.290 nan 0.000 0.531 190 F N -1.509 118.541 119.950 0.166 0.000 2.461 190 F HA 0.742 5.276 4.527 0.012 0.000 0.332 190 F C 0.403 176.413 175.800 0.351 0.000 1.073 190 F CA -1.872 56.307 58.000 0.299 0.000 1.017 190 F CB 0.591 39.727 39.000 0.226 0.000 1.301 190 F HN 0.001 nan 8.300 nan 0.000 0.492 191 W N 1.422 123.167 121.300 0.741 0.000 2.085 191 W HA 0.433 5.100 4.660 0.012 0.000 0.392 191 W C 0.203 177.043 176.519 0.535 0.000 0.862 191 W CA -0.190 57.541 57.345 0.645 0.000 1.542 191 W CB 0.551 30.388 29.460 0.628 0.000 1.672 191 W HN 0.194 nan 8.180 nan 0.000 0.309 192 S N 3.696 119.724 115.700 0.547 0.000 2.508 192 S HA 0.741 5.218 4.470 0.011 0.000 0.284 192 S C -0.607 174.227 174.600 0.391 0.000 1.192 192 S CA -0.572 57.852 58.200 0.372 0.000 1.070 192 S CB 0.193 63.509 63.200 0.193 0.000 1.004 192 S HN 0.264 nan 8.310 nan 0.000 0.493 193 F N 1.922 121.981 119.950 0.181 0.000 2.664 193 F HA 0.660 5.193 4.527 0.010 0.000 0.317 193 F C -0.811 175.031 175.800 0.071 0.000 1.108 193 F CA -1.408 56.663 58.000 0.117 0.000 0.957 193 F CB 0.740 39.810 39.000 0.117 0.000 1.365 193 F HN 0.457 nan 8.300 nan 0.000 0.475 194 N N 0.234 119.026 118.700 0.152 0.000 2.405 194 N HA 0.647 5.394 4.740 0.011 0.000 0.299 194 N C -1.401 174.111 175.510 0.004 0.000 1.075 194 N CA -1.100 51.952 53.050 0.003 0.000 0.884 194 N CB 2.579 41.087 38.487 0.035 0.000 1.194 194 N HN 0.707 nan 8.380 nan 0.000 0.491 195 V N -1.006 118.791 119.914 -0.194 0.000 2.628 195 V HA 0.434 4.560 4.120 0.011 0.000 0.306 195 V C -0.090 175.878 176.094 -0.210 0.000 1.045 195 V CA -0.531 61.629 62.300 -0.234 0.000 0.905 195 V CB 2.021 33.610 31.823 -0.390 0.000 0.997 195 V HN 0.636 nan 8.190 nan 0.000 0.436 196 D N 2.217 122.540 120.400 -0.127 0.000 2.305 196 D HA 0.147 4.794 4.640 0.011 0.000 0.206 196 D C 0.818 177.071 176.300 -0.078 0.000 0.974 196 D CA 1.547 55.499 54.000 -0.079 0.000 0.871 196 D CB 0.868 41.637 40.800 -0.051 0.000 0.947 196 D HN 0.964 nan 8.370 nan 0.000 0.516 197 S N -0.888 114.748 115.700 -0.106 0.000 2.627 197 S HA 0.469 4.946 4.470 0.011 0.000 0.268 197 S C -1.467 173.107 174.600 -0.045 0.000 1.130 197 S CA -1.095 57.059 58.200 -0.075 0.000 0.819 197 S CB 1.280 64.408 63.200 -0.120 0.000 1.100 197 S HN 0.130 nan 8.310 nan 0.000 0.465 198 Y N -1.375 118.883 120.300 -0.070 0.000 2.588 198 Y HA 0.889 5.445 4.550 0.011 0.000 0.343 198 Y C -1.031 174.785 175.900 -0.142 0.000 1.065 198 Y CA -0.968 57.050 58.100 -0.137 0.000 1.038 198 Y CB 1.464 39.940 38.460 0.027 0.000 1.297 198 Y HN 0.725 nan 8.280 nan 0.000 0.467 199 T N 2.283 116.678 114.554 -0.264 0.000 2.881 199 T HA 0.741 5.098 4.350 0.011 0.000 0.291 199 T C -0.974 173.701 174.700 -0.042 0.000 0.990 199 T CA -0.445 61.537 62.100 -0.197 0.000 0.976 199 T CB 1.118 69.882 68.868 -0.174 0.000 0.970 199 T HN 0.970 nan 8.240 nan 0.000 0.438 200 A N 2.800 125.741 122.820 0.202 0.000 2.394 200 A HA 0.787 5.114 4.320 0.011 0.000 0.333 200 A C 1.163 178.868 177.584 0.201 0.000 1.397 200 A CA 0.140 52.425 52.037 0.413 0.000 0.884 200 A CB -0.478 18.892 19.000 0.617 0.000 1.147 200 A HN 1.385 nan 8.150 nan 0.000 0.505 201 G N 2.139 111.027 108.800 0.147 0.000 2.634 201 G HA2 -0.336 3.630 3.960 0.011 0.000 0.318 201 G HA3 -0.336 3.630 3.960 0.011 0.000 0.318 201 G C 1.247 176.145 174.900 -0.004 0.000 1.207 201 G CA 0.798 45.913 45.100 0.025 0.000 0.987 201 G HN 1.303 nan 8.290 nan 0.000 0.547 202 S N 1.512 117.197 115.700 -0.025 0.000 2.603 202 S HA 0.266 4.742 4.470 0.011 0.000 0.220 202 S C 0.791 175.376 174.600 -0.026 0.000 0.967 202 S CA 1.086 59.268 58.200 -0.030 0.000 0.920 202 S CB 0.187 63.365 63.200 -0.036 0.000 0.773 202 S HN 0.568 nan 8.310 nan 0.000 0.529 203 Q N 0.712 120.509 119.800 -0.005 0.000 2.365 203 Q HA 0.575 4.922 4.340 0.011 0.000 0.269 203 Q C -0.982 174.974 176.000 -0.074 0.000 1.061 203 Q CA -0.334 55.464 55.803 -0.009 0.000 0.816 203 Q CB 2.075 30.840 28.738 0.045 0.000 1.325 203 Q HN 0.072 nan 8.270 nan 0.000 0.446 204 S N -0.113 115.487 115.700 -0.168 0.000 2.600 204 S HA 0.936 5.413 4.470 0.011 0.000 0.300 204 S C -0.554 173.726 174.600 -0.532 0.000 1.087 204 S CA -0.620 57.346 58.200 -0.389 0.000 0.965 204 S CB 1.843 64.882 63.200 -0.269 0.000 1.089 204 S HN 0.759 nan 8.310 nan 0.000 0.496 205 G N 0.466 108.662 108.800 -1.008 0.000 2.721 205 G HA2 0.546 4.513 3.960 0.011 0.000 0.296 205 G HA3 0.546 4.513 3.960 0.011 0.000 0.296 205 G C -1.964 172.789 174.900 -0.244 0.000 1.383 205 G CA -0.720 44.084 45.100 -0.493 0.000 0.788 205 G HN 0.528 nan 8.290 nan 0.000 0.500 206 D N -0.338 120.130 120.400 0.113 0.000 2.358 206 D HA 0.466 5.113 4.640 0.011 0.000 0.244 206 D C 1.095 177.589 176.300 0.323 0.000 1.163 206 D CA 0.414 54.505 54.000 0.152 0.000 0.945 206 D CB 1.033 41.908 40.800 0.125 0.000 1.152 206 D HN 0.535 nan 8.370 nan 0.000 0.451 207 G N -0.911 107.989 108.800 0.168 0.000 2.653 207 G HA2 0.517 4.484 3.960 0.011 0.000 0.265 207 G HA3 0.517 4.484 3.960 0.011 0.000 0.265 207 G C -0.590 174.431 174.900 0.203 0.000 1.237 207 G CA -0.271 44.849 45.100 0.032 0.000 0.946 207 G HN 0.498 nan 8.290 nan 0.000 0.522 208 F N -2.598 117.411 119.950 0.100 0.000 3.122 208 F HA 0.679 5.212 4.527 0.010 0.000 0.325 208 F C -0.317 175.512 175.800 0.048 0.000 1.162 208 F CA -0.943 57.098 58.000 0.069 0.000 0.876 208 F CB 0.978 40.008 39.000 0.050 0.000 1.429 208 F HN 0.751 nan 8.300 nan 0.000 0.484 209 S N -0.208 115.689 115.700 0.329 0.000 2.638 209 S HA 1.015 5.492 4.470 0.011 0.000 0.302 209 S C -0.647 174.119 174.600 0.277 0.000 1.096 209 S CA -0.217 58.062 58.200 0.130 0.000 0.953 209 S CB 1.644 64.891 63.200 0.077 0.000 1.107 209 S HN 1.792 nan 8.310 nan 0.000 0.503 210 G N -0.024 108.799 108.800 0.038 0.000 2.649 210 G HA2 0.624 4.591 3.960 0.011 0.000 0.290 210 G HA3 0.624 4.591 3.960 0.011 0.000 0.290 210 G C -1.291 173.635 174.900 0.044 0.000 1.426 210 G CA -0.779 44.455 45.100 0.223 0.000 0.794 210 G HN 1.362 nan 8.290 nan 0.000 0.483 211 I N -1.859 118.907 120.570 0.327 0.000 2.530 211 I HA 0.850 5.027 4.170 0.011 0.000 0.297 211 I C 0.231 176.722 176.117 0.623 0.000 1.011 211 I CA -1.279 60.263 61.300 0.404 0.000 1.107 211 I CB 2.360 40.471 38.000 0.185 0.000 1.285 211 I HN 0.663 nan 8.210 nan 0.000 0.436 212 A N 3.766 127.041 122.820 0.758 0.000 2.347 212 A HA 0.409 4.736 4.320 0.011 0.000 0.287 212 A C -0.670 177.288 177.584 0.622 0.000 1.199 212 A CA -0.046 52.416 52.037 0.708 0.000 0.851 212 A CB -0.052 19.278 19.000 0.549 0.000 1.118 212 A HN 0.755 nan 8.150 nan 0.000 0.525 213 D N 2.561 123.265 120.400 0.506 0.000 2.358 213 D HA 0.211 4.858 4.640 0.011 0.000 0.253 213 D C 1.321 177.817 176.300 0.326 0.000 1.288 213 D CA 0.298 54.534 54.000 0.394 0.000 0.950 213 D CB 1.030 42.019 40.800 0.315 0.000 1.197 213 D HN 0.466 nan 8.370 nan 0.000 0.550 214 T N -0.170 114.562 114.554 0.297 0.000 2.929 214 T HA -0.029 4.327 4.350 0.011 0.000 0.271 214 T C 1.791 176.635 174.700 0.241 0.000 1.085 214 T CA 0.967 63.213 62.100 0.243 0.000 1.125 214 T CB -0.089 68.922 68.868 0.239 0.000 0.874 214 T HN 0.315 nan 8.240 nan 0.000 0.494 215 G N 0.549 109.491 108.800 0.236 0.000 2.848 215 G HA2 0.206 4.173 3.960 0.011 0.000 0.208 215 G HA3 0.206 4.173 3.960 0.011 0.000 0.208 215 G C 0.350 175.361 174.900 0.185 0.000 1.152 215 G CA 0.058 45.283 45.100 0.208 0.000 0.789 215 G HN 0.517 nan 8.290 nan 0.000 0.531 216 T N 0.194 114.861 114.554 0.189 0.000 2.797 216 T HA 0.360 4.716 4.350 0.011 0.000 0.279 216 T C 1.392 176.181 174.700 0.148 0.000 0.991 216 T CA -0.378 61.806 62.100 0.141 0.000 0.979 216 T CB 1.862 70.799 68.868 0.116 0.000 0.943 216 T HN -0.013 nan 8.240 nan 0.000 0.444 217 T N 3.319 117.936 114.554 0.105 0.000 2.708 217 T HA 0.066 4.423 4.350 0.011 0.000 0.266 217 T C 0.937 175.679 174.700 0.070 0.000 1.037 217 T CA 1.127 63.293 62.100 0.109 0.000 1.146 217 T CB -0.106 68.768 68.868 0.010 0.000 0.865 217 T HN 0.340 nan 8.240 nan 0.000 0.435 218 L N -0.002 121.215 121.223 -0.011 0.000 2.347 218 L HA 0.624 4.970 4.340 0.011 0.000 0.268 218 L C -0.639 176.214 176.870 -0.027 0.000 1.019 218 L CA -1.346 53.469 54.840 -0.042 0.000 0.806 218 L CB 0.744 42.721 42.059 -0.137 0.000 1.339 218 L HN 0.047 nan 8.230 nan 0.000 0.463 219 L N 1.818 122.991 121.223 -0.083 0.000 2.262 219 L HA 0.437 4.784 4.340 0.011 0.000 0.288 219 L C -0.950 175.745 176.870 -0.293 0.000 1.035 219 L CA 0.093 54.825 54.840 -0.180 0.000 0.820 219 L CB 0.443 42.384 42.059 -0.198 0.000 1.204 219 L HN 0.299 nan 8.230 nan 0.000 0.424 220 L N 6.833 127.864 121.223 -0.320 0.000 2.265 220 L HA 0.512 4.859 4.340 0.011 0.000 0.289 220 L C -0.450 176.158 176.870 -0.437 0.000 1.033 220 L CA -0.292 54.359 54.840 -0.314 0.000 0.814 220 L CB 1.065 42.980 42.059 -0.241 0.000 1.203 220 L HN 0.585 nan 8.230 nan 0.000 0.423 221 L N 1.198 122.157 121.223 -0.439 0.000 2.256 221 L HA 0.530 4.876 4.340 0.011 0.000 0.261 221 L C -0.364 176.245 176.870 -0.434 0.000 1.022 221 L CA -1.191 53.322 54.840 -0.546 0.000 0.828 221 L CB 1.655 43.335 42.059 -0.632 0.000 1.374 221 L HN 0.407 nan 8.230 nan 0.000 0.436 222 D N 0.533 120.640 120.400 -0.489 0.000 2.449 222 D HA -0.036 4.611 4.640 0.011 0.000 0.236 222 D C 0.500 176.663 176.300 -0.228 0.000 1.149 222 D CA 0.125 53.925 54.000 -0.333 0.000 0.878 222 D CB 0.811 41.414 40.800 -0.329 0.000 1.198 222 D HN 0.410 nan 8.370 nan 0.000 0.446 223 D N 0.377 120.693 120.400 -0.140 0.000 2.190 223 D HA -0.173 4.473 4.640 0.011 0.000 0.200 223 D C 1.943 178.216 176.300 -0.045 0.000 0.992 223 D CA 1.398 55.362 54.000 -0.060 0.000 0.854 223 D CB -0.167 40.616 40.800 -0.027 0.000 0.936 223 D HN 0.419 nan 8.370 nan 0.000 0.462 224 S N 0.038 115.698 115.700 -0.067 0.000 2.368 224 S HA -0.132 4.345 4.470 0.011 0.000 0.225 224 S C 2.249 176.824 174.600 -0.041 0.000 1.030 224 S CA 1.114 59.296 58.200 -0.031 0.000 0.999 224 S CB -0.726 62.465 63.200 -0.016 0.000 0.844 224 S HN 0.139 nan 8.310 nan 0.000 0.459 225 V N 1.730 121.563 119.914 -0.136 0.000 2.453 225 V HA -0.071 4.055 4.120 0.011 0.000 0.247 225 V C 2.661 178.677 176.094 -0.129 0.000 1.048 225 V CA 1.290 63.480 62.300 -0.183 0.000 1.049 225 V CB -0.797 30.744 31.823 -0.471 0.000 0.672 225 V HN 0.432 nan 8.190 nan 0.000 0.457 226 V N -0.086 119.742 119.914 -0.144 0.000 2.295 226 V HA -0.260 3.866 4.120 0.011 0.000 0.246 226 V C 2.604 178.677 176.094 -0.035 0.000 1.049 226 V CA 2.404 64.654 62.300 -0.083 0.000 1.024 226 V CB -0.799 31.026 31.823 0.003 0.000 0.648 226 V HN 0.539 nan 8.190 nan 0.000 0.447 227 S N -0.931 114.769 115.700 0.000 0.000 2.359 227 S HA -0.327 4.149 4.470 0.011 0.000 0.224 227 S C 2.036 176.645 174.600 0.014 0.000 1.035 227 S CA 2.030 60.246 58.200 0.027 0.000 1.018 227 S CB -0.354 62.883 63.200 0.062 0.000 0.876 227 S HN 0.667 nan 8.310 nan 0.000 0.448 228 Q N -0.768 119.050 119.800 0.029 0.000 2.084 228 Q HA -0.191 4.155 4.340 0.011 0.000 0.202 228 Q C 1.948 177.956 176.000 0.012 0.000 0.978 228 Q CA 1.564 57.396 55.803 0.048 0.000 0.844 228 Q CB -0.212 28.597 28.738 0.118 0.000 0.898 228 Q HN 0.682 nan 8.270 nan 0.000 0.426 229 Y N -0.473 119.736 120.300 -0.151 0.000 2.133 229 Y HA -0.263 4.292 4.550 0.009 0.000 0.287 229 Y C 1.462 177.130 175.900 -0.387 0.000 1.134 229 Y CA 1.924 59.847 58.100 -0.295 0.000 1.133 229 Y CB -0.390 37.749 38.460 -0.535 0.000 0.987 229 Y HN 0.175 nan 8.280 nan 0.000 0.502 230 Y N -0.121 120.084 120.300 -0.157 0.000 2.509 230 Y HA -0.138 4.417 4.550 0.009 0.000 0.293 230 Y C 2.761 178.556 175.900 -0.176 0.000 1.133 230 Y CA 0.814 58.759 58.100 -0.258 0.000 1.283 230 Y CB -0.377 37.775 38.460 -0.515 0.000 1.001 230 Y HN 0.264 nan 8.280 nan 0.000 0.555 231 S N -0.187 115.495 115.700 -0.030 0.000 2.469 231 S HA -0.227 4.249 4.470 0.011 0.000 0.238 231 S C 1.370 175.936 174.600 -0.057 0.000 0.998 231 S CA 1.155 59.350 58.200 -0.007 0.000 0.957 231 S CB -0.287 62.913 63.200 0.001 0.000 0.764 231 S HN 0.578 nan 8.310 nan 0.000 0.514 232 Q N 0.281 119.989 119.800 -0.154 0.000 2.280 232 Q HA 0.319 4.666 4.340 0.011 0.000 0.201 232 Q C -0.810 175.070 176.000 -0.201 0.000 0.890 232 Q CA -0.077 55.614 55.803 -0.185 0.000 0.947 232 Q CB 0.883 29.461 28.738 -0.267 0.000 1.081 232 Q HN 0.385 nan 8.270 nan 0.000 0.502 233 V N 1.042 120.865 119.914 -0.153 0.000 2.334 233 V HA 0.162 4.289 4.120 0.011 0.000 0.281 233 V C -0.002 176.096 176.094 0.007 0.000 1.016 233 V CA -0.592 61.639 62.300 -0.115 0.000 0.832 233 V CB 1.575 33.347 31.823 -0.084 0.000 0.999 233 V HN 0.038 nan 8.190 nan 0.000 0.439 234 S N 3.924 119.620 115.700 -0.006 0.000 2.525 234 S HA 0.391 4.868 4.470 0.011 0.000 0.285 234 S C 1.363 176.013 174.600 0.083 0.000 1.283 234 S CA 0.976 59.196 58.200 0.033 0.000 1.072 234 S CB 0.125 63.336 63.200 0.018 0.000 0.867 234 S HN 1.717 nan 8.310 nan 0.000 0.492 235 G N 3.033 111.887 108.800 0.089 0.000 2.162 235 G HA2 -0.207 3.759 3.960 0.011 0.000 0.260 235 G HA3 -0.207 3.759 3.960 0.011 0.000 0.260 235 G C 0.279 175.271 174.900 0.155 0.000 0.976 235 G CA 0.132 45.295 45.100 0.107 0.000 0.655 235 G HN 1.384 nan 8.290 nan 0.000 0.533 236 A N -0.789 122.158 122.820 0.211 0.000 2.540 236 A HA 0.605 4.932 4.320 0.011 0.000 0.239 236 A C 0.366 178.091 177.584 0.234 0.000 1.061 236 A CA 1.259 53.475 52.037 0.297 0.000 0.758 236 A CB 0.441 19.675 19.000 0.389 0.000 0.991 236 A HN 0.767 nan 8.150 nan 0.000 0.502 237 Q N 0.203 120.094 119.800 0.152 0.000 2.416 237 Q HA 0.362 4.709 4.340 0.011 0.000 0.281 237 Q C -0.952 174.923 176.000 -0.208 0.000 1.067 237 Q CA -0.445 55.364 55.803 0.009 0.000 0.809 237 Q CB 1.784 30.515 28.738 -0.012 0.000 1.418 237 Q HN 0.831 nan 8.270 nan 0.000 0.411 238 Q N 0.945 120.505 119.800 -0.400 0.000 2.293 238 Q HA 0.316 4.662 4.340 0.011 0.000 0.251 238 Q C -1.002 174.828 176.000 -0.283 0.000 0.930 238 Q CA 0.006 55.484 55.803 -0.542 0.000 0.893 238 Q CB 1.029 29.406 28.738 -0.602 0.000 1.215 238 Q HN 0.418 nan 8.270 nan 0.000 0.425 239 D N 0.417 120.671 120.400 -0.244 0.000 2.402 239 D HA 0.072 4.719 4.640 0.011 0.000 0.252 239 D C 0.537 176.753 176.300 -0.141 0.000 1.294 239 D CA -0.347 53.559 54.000 -0.158 0.000 0.948 239 D CB 1.049 41.771 40.800 -0.131 0.000 1.202 239 D HN 0.468 nan 8.370 nan 0.000 0.561 240 S N 3.340 118.967 115.700 -0.122 0.000 2.419 240 S HA -0.169 4.308 4.470 0.011 0.000 0.233 240 S C 1.385 175.937 174.600 -0.079 0.000 1.016 240 S CA 0.630 58.769 58.200 -0.101 0.000 0.974 240 S CB -0.133 63.016 63.200 -0.086 0.000 0.786 240 S HN 0.451 nan 8.310 nan 0.000 0.492 241 N N 2.749 121.406 118.700 -0.071 0.000 2.166 241 N HA 0.040 4.787 4.740 0.011 0.000 0.186 241 N C 1.855 177.332 175.510 -0.056 0.000 1.019 241 N CA 1.552 54.569 53.050 -0.055 0.000 0.856 241 N CB -0.722 37.736 38.487 -0.048 0.000 0.993 241 N HN 0.658 nan 8.380 nan 0.000 0.426 242 A N -0.360 122.418 122.820 -0.071 0.000 2.030 242 A HA 0.400 4.726 4.320 0.011 0.000 0.215 242 A C 1.539 179.078 177.584 -0.074 0.000 1.164 242 A CA 1.253 53.250 52.037 -0.067 0.000 0.697 242 A CB -0.104 18.845 19.000 -0.085 0.000 0.827 242 A HN 0.356 nan 8.150 nan 0.000 0.457 243 G N -3.200 105.545 108.800 -0.092 0.000 2.154 243 G HA2 0.395 4.361 3.960 0.011 0.000 0.186 243 G HA3 0.395 4.361 3.960 0.011 0.000 0.186 243 G C 0.888 175.721 174.900 -0.111 0.000 1.000 243 G CA 0.383 45.426 45.100 -0.094 0.000 0.664 243 G HN 2.105 nan 8.290 nan 0.000 0.513 244 G N -1.451 107.261 108.800 -0.147 0.000 2.373 244 G HA2 0.453 4.420 3.960 0.011 0.000 0.250 244 G HA3 0.453 4.420 3.960 0.011 0.000 0.250 244 G C -0.764 173.977 174.900 -0.266 0.000 1.304 244 G CA -0.253 44.739 45.100 -0.180 0.000 0.948 244 G HN 0.774 nan 8.290 nan 0.000 0.474 245 Y N 0.619 120.753 120.300 -0.276 0.000 2.526 245 Y HA 0.413 4.969 4.550 0.009 0.000 0.330 245 Y C 1.243 176.926 175.900 -0.361 0.000 1.156 245 Y CA 0.737 58.580 58.100 -0.428 0.000 1.419 245 Y CB 1.146 38.969 38.460 -1.062 0.000 1.250 245 Y HN 0.649 nan 8.280 nan 0.000 0.540 246 V N 1.919 121.726 119.914 -0.178 0.000 3.074 246 V HA 0.895 5.022 4.120 0.011 0.000 0.314 246 V C -0.964 174.990 176.094 -0.233 0.000 1.117 246 V CA -1.385 60.683 62.300 -0.387 0.000 1.014 246 V CB 2.182 33.835 31.823 -0.284 0.000 1.057 246 V HN 0.650 nan 8.190 nan 0.000 0.438 247 F N -1.573 118.415 119.950 0.064 0.000 2.773 247 F HA 0.569 5.099 4.527 0.005 0.000 0.314 247 F C -0.577 175.262 175.800 0.065 0.000 1.160 247 F CA -1.010 57.036 58.000 0.077 0.000 0.920 247 F CB 1.020 40.093 39.000 0.123 0.000 1.323 247 F HN 0.707 nan 8.300 nan 0.000 0.457 248 D N 0.812 121.408 120.400 0.328 0.000 2.493 248 D HA 0.024 4.671 4.640 0.011 0.000 0.240 248 D C 0.863 177.356 176.300 0.322 0.000 1.142 248 D CA 0.197 54.327 54.000 0.215 0.000 0.872 248 D CB 1.497 42.390 40.800 0.155 0.000 1.173 248 D HN 0.739 nan 8.370 nan 0.000 0.467 249 c N 2.320 121.042 118.600 0.203 0.000 2.409 249 c HA -0.134 4.443 4.570 0.011 0.000 0.284 249 c C 2.626 176.831 174.090 0.193 0.000 1.354 249 c CA 1.165 57.624 56.329 0.217 0.000 1.787 249 c CB -1.354 41.224 42.510 0.115 0.000 1.900 249 c HN 0.707 nan 8.230 nan 0.000 0.520 250 S N -0.593 115.194 115.700 0.144 0.000 2.558 250 S HA -0.015 4.462 4.470 0.011 0.000 0.217 250 S C 0.589 175.236 174.600 0.078 0.000 0.975 250 S CA 0.267 58.524 58.200 0.095 0.000 0.912 250 S CB -0.697 62.544 63.200 0.067 0.000 0.776 250 S HN 0.552 nan 8.310 nan 0.000 0.526 251 T N 4.370 118.982 114.554 0.097 0.000 2.946 251 T HA 0.064 4.421 4.350 0.011 0.000 0.312 251 T C -0.071 174.611 174.700 -0.030 0.000 1.066 251 T CA 0.107 62.221 62.100 0.023 0.000 1.138 251 T CB 0.007 68.869 68.868 -0.010 0.000 1.014 251 T HN 0.329 nan 8.240 nan 0.000 0.544 252 N N 3.235 121.906 118.700 -0.049 0.000 2.415 252 N HA 0.268 5.014 4.740 0.011 0.000 0.246 252 N C -0.414 175.033 175.510 -0.106 0.000 1.078 252 N CA -0.119 52.899 53.050 -0.053 0.000 0.942 252 N CB 0.393 38.858 38.487 -0.038 0.000 1.140 252 N HN 0.481 nan 8.380 nan 0.000 0.501 253 L N 3.589 124.752 121.223 -0.101 0.000 2.357 253 L HA 0.479 4.826 4.340 0.011 0.000 0.273 253 L C -1.754 175.082 176.870 -0.056 0.000 1.080 253 L CA -1.794 52.966 54.840 -0.133 0.000 0.803 253 L CB 0.968 42.979 42.059 -0.081 0.000 1.174 253 L HN 0.218 nan 8.230 nan 0.000 0.443 254 P HA 0.117 nan 4.420 nan 0.000 0.272 254 P C -1.156 176.251 177.300 0.179 0.000 1.230 254 P CA -0.440 62.647 63.100 -0.023 0.000 0.788 254 P CB 0.536 32.145 31.700 -0.153 0.000 0.949 255 D N 0.209 120.699 120.400 0.149 0.000 2.383 255 D HA 0.303 4.950 4.640 0.011 0.000 0.248 255 D C -0.636 175.844 176.300 0.300 0.000 1.170 255 D CA 0.347 54.459 54.000 0.186 0.000 0.977 255 D CB 0.299 41.152 40.800 0.090 0.000 1.120 255 D HN 0.244 nan 8.370 nan 0.000 0.481 256 F N 0.545 120.560 119.950 0.109 0.000 2.529 256 F HA 0.380 4.913 4.527 0.010 0.000 0.320 256 F C -0.588 175.288 175.800 0.128 0.000 1.118 256 F CA -0.511 57.558 58.000 0.116 0.000 0.915 256 F CB 1.294 40.293 39.000 -0.001 0.000 1.161 256 F HN 0.263 nan 8.300 nan 0.000 0.445 257 S N 4.988 120.276 115.700 -0.687 0.000 2.632 257 S HA 0.921 5.397 4.470 0.011 0.000 0.289 257 S C -1.166 173.152 174.600 -0.470 0.000 1.115 257 S CA -0.413 57.558 58.200 -0.381 0.000 0.889 257 S CB 1.576 64.647 63.200 -0.216 0.000 1.116 257 S HN 1.167 nan 8.310 nan 0.000 0.486 258 V N -1.268 118.528 119.914 -0.197 0.000 2.962 258 V HA 0.897 5.024 4.120 0.011 0.000 0.313 258 V C -0.197 175.791 176.094 -0.178 0.000 1.099 258 V CA -0.720 61.502 62.300 -0.130 0.000 0.971 258 V CB 1.438 33.272 31.823 0.018 0.000 1.028 258 V HN 1.048 nan 8.190 nan 0.000 0.430 259 S N 2.725 118.329 115.700 -0.160 0.000 2.433 259 S HA 0.742 5.218 4.470 0.011 0.000 0.310 259 S C -0.688 173.841 174.600 -0.118 0.000 1.097 259 S CA -0.547 57.561 58.200 -0.154 0.000 1.103 259 S CB 0.061 63.186 63.200 -0.124 0.000 0.992 259 S HN 0.656 nan 8.310 nan 0.000 0.469 260 I N 4.302 124.813 120.570 -0.099 0.000 2.390 260 I HA 0.282 4.459 4.170 0.011 0.000 0.283 260 I C 0.393 176.530 176.117 0.033 0.000 1.016 260 I CA -0.435 60.838 61.300 -0.045 0.000 1.151 260 I CB 1.482 39.387 38.000 -0.158 0.000 1.293 260 I HN 0.751 nan 8.210 nan 0.000 0.458 261 S N 4.668 120.390 115.700 0.036 0.000 3.631 261 S HA -0.215 4.261 4.470 0.011 0.000 0.366 261 S C 1.296 175.933 174.600 0.062 0.000 0.993 261 S CA 0.848 59.081 58.200 0.055 0.000 1.167 261 S CB -1.195 62.050 63.200 0.076 0.000 0.909 261 S HN 1.328 nan 8.310 nan 0.000 0.478 262 G N -0.337 108.486 108.800 0.038 0.000 2.205 262 G HA2 -0.371 3.596 3.960 0.011 0.000 0.261 262 G HA3 -0.371 3.596 3.960 0.011 0.000 0.261 262 G C -0.119 174.825 174.900 0.073 0.000 0.980 262 G CA 0.538 45.661 45.100 0.039 0.000 0.632 262 G HN 1.115 nan 8.290 nan 0.000 0.533 263 Y N 1.876 122.142 120.300 -0.056 0.000 2.320 263 Y HA 0.599 5.155 4.550 0.011 0.000 0.334 263 Y C 0.160 176.005 175.900 -0.091 0.000 1.055 263 Y CA -0.275 57.784 58.100 -0.068 0.000 1.143 263 Y CB 1.528 39.942 38.460 -0.077 0.000 1.193 263 Y HN 0.041 nan 8.280 nan 0.000 0.477 264 T N 6.620 120.756 114.554 -0.697 0.000 2.738 264 T HA 0.495 4.852 4.350 0.011 0.000 0.298 264 T C -0.332 173.747 174.700 -1.034 0.000 0.962 264 T CA -0.411 61.303 62.100 -0.643 0.000 0.972 264 T CB 0.191 68.855 68.868 -0.340 0.000 0.928 264 T HN 0.744 nan 8.240 nan 0.000 0.474 265 A N 3.989 126.351 122.820 -0.763 0.000 2.269 265 A HA 0.577 4.904 4.320 0.011 0.000 0.302 265 A C 0.532 178.017 177.584 -0.164 0.000 1.266 265 A CA -0.492 51.265 52.037 -0.466 0.000 0.894 265 A CB 0.137 19.084 19.000 -0.089 0.000 1.147 265 A HN 0.670 nan 8.150 nan 0.000 0.537 266 T N 2.375 116.844 114.554 -0.142 0.000 2.797 266 T HA 0.473 4.830 4.350 0.011 0.000 0.279 266 T C -0.317 174.397 174.700 0.023 0.000 0.991 266 T CA -0.302 61.774 62.100 -0.041 0.000 0.979 266 T CB 1.311 70.139 68.868 -0.067 0.000 0.943 266 T HN 0.361 nan 8.240 nan 0.000 0.444 267 V N 6.707 126.700 119.914 0.130 0.000 2.350 267 V HA 0.344 4.470 4.120 0.011 0.000 0.276 267 V C -2.097 174.068 176.094 0.119 0.000 1.028 267 V CA -2.185 60.196 62.300 0.134 0.000 0.860 267 V CB 1.024 33.010 31.823 0.272 0.000 0.990 267 V HN 0.696 nan 8.190 nan 0.000 0.453 268 P HA 0.125 nan 4.420 nan 0.000 0.271 268 P C 1.162 178.509 177.300 0.079 0.000 1.216 268 P CA 0.065 63.203 63.100 0.063 0.000 0.776 268 P CB 0.969 32.692 31.700 0.038 0.000 0.881 269 G N 2.084 110.935 108.800 0.084 0.000 2.485 269 G HA2 -0.297 3.669 3.960 0.011 0.000 0.221 269 G HA3 -0.297 3.669 3.960 0.011 0.000 0.221 269 G C 1.510 176.449 174.900 0.064 0.000 1.115 269 G CA 1.120 46.276 45.100 0.092 0.000 0.751 269 G HN 0.600 nan 8.290 nan 0.000 0.567 270 S N 0.209 115.935 115.700 0.043 0.000 2.402 270 S HA 0.080 4.557 4.470 0.011 0.000 0.229 270 S C 2.206 176.807 174.600 0.003 0.000 1.021 270 S CA 0.683 58.899 58.200 0.027 0.000 0.974 270 S CB -0.259 62.952 63.200 0.019 0.000 0.800 270 S HN 0.289 nan 8.310 nan 0.000 0.484 271 L N 0.575 121.802 121.223 0.006 0.000 2.313 271 L HA 0.187 4.534 4.340 0.011 0.000 0.214 271 L C 2.030 178.933 176.870 0.055 0.000 1.119 271 L CA 0.808 55.641 54.840 -0.012 0.000 0.809 271 L CB -0.438 41.630 42.059 0.016 0.000 0.933 271 L HN 0.362 nan 8.230 nan 0.000 0.449 272 I N -0.535 120.088 120.570 0.089 0.000 3.111 272 I HA -0.131 4.046 4.170 0.011 0.000 0.272 272 I C 0.971 177.245 176.117 0.262 0.000 1.268 272 I CA 0.260 61.640 61.300 0.133 0.000 1.467 272 I CB -0.323 37.717 38.000 0.067 0.000 1.087 272 I HN 0.194 nan 8.210 nan 0.000 0.467 273 N N 0.834 119.673 118.700 0.232 0.000 2.439 273 N HA -0.072 4.674 4.740 0.011 0.000 0.243 273 N C 0.596 176.246 175.510 0.232 0.000 1.088 273 N CA -0.024 53.231 53.050 0.343 0.000 0.940 273 N CB 0.420 39.064 38.487 0.262 0.000 1.180 273 N HN 0.152 nan 8.380 nan 0.000 0.505 274 Y N 4.247 124.640 120.300 0.154 0.000 2.200 274 Y HA 0.123 4.684 4.550 0.019 0.000 0.290 274 Y C 1.124 177.070 175.900 0.078 0.000 1.137 274 Y CA 1.751 59.905 58.100 0.089 0.000 1.163 274 Y CB -0.149 38.361 38.460 0.085 0.000 0.988 274 Y HN 0.563 nan 8.280 nan 0.000 0.518 275 G N -1.585 107.184 108.800 -0.051 0.000 2.369 275 G HA2 0.102 4.069 3.960 0.011 0.000 0.293 275 G HA3 0.102 4.069 3.960 0.011 0.000 0.293 275 G C -3.052 171.827 174.900 -0.034 0.000 1.301 275 G CA -0.941 44.073 45.100 -0.144 0.000 0.913 275 G HN -0.108 nan 8.290 nan 0.000 0.540 276 P HA 0.146 nan 4.420 nan 0.000 0.262 276 P C 1.205 178.506 177.300 0.001 0.000 1.182 276 P CA 0.795 63.882 63.100 -0.023 0.000 0.761 276 P CB 1.057 32.743 31.700 -0.024 0.000 0.795 277 S N 2.839 118.523 115.700 -0.025 0.000 2.474 277 S HA 0.001 4.478 4.470 0.011 0.000 0.235 277 S C 1.536 176.133 174.600 -0.004 0.000 0.997 277 S CA 0.680 58.868 58.200 -0.021 0.000 0.949 277 S CB -1.250 61.900 63.200 -0.084 0.000 0.766 277 S HN 0.758 nan 8.310 nan 0.000 0.517 278 G N 0.634 109.429 108.800 -0.008 0.000 2.198 278 G HA2 -0.205 3.761 3.960 0.011 0.000 0.257 278 G HA3 -0.205 3.761 3.960 0.011 0.000 0.257 278 G C -0.294 174.597 174.900 -0.015 0.000 1.042 278 G CA 0.235 45.332 45.100 -0.005 0.000 0.791 278 G HN 0.728 nan 8.290 nan 0.000 0.502 279 D N -1.097 119.288 120.400 -0.025 0.000 2.584 279 D HA 0.580 5.227 4.640 0.011 0.000 0.238 279 D C 0.967 177.248 176.300 -0.033 0.000 1.302 279 D CA 1.570 55.552 54.000 -0.031 0.000 0.884 279 D CB 0.029 40.804 40.800 -0.040 0.000 1.456 279 D HN 1.411 nan 8.370 nan 0.000 0.528 280 G N 1.880 110.666 108.800 -0.023 0.000 2.509 280 G HA2 -0.235 3.732 3.960 0.011 0.000 0.256 280 G HA3 -0.235 3.732 3.960 0.011 0.000 0.256 280 G C 0.688 175.578 174.900 -0.017 0.000 1.152 280 G CA 0.311 45.400 45.100 -0.019 0.000 0.951 280 G HN 1.134 nan 8.290 nan 0.000 0.559 281 S N 0.160 115.851 115.700 -0.015 0.000 2.602 281 S HA 0.537 5.014 4.470 0.011 0.000 0.240 281 S C 0.769 175.362 174.600 -0.012 0.000 0.992 281 S CA 1.073 59.268 58.200 -0.008 0.000 0.971 281 S CB -0.067 63.134 63.200 0.002 0.000 0.855 281 S HN 1.923 nan 8.310 nan 0.000 0.481 282 T N -1.313 113.217 114.554 -0.039 0.000 2.923 282 T HA 0.717 5.074 4.350 0.011 0.000 0.281 282 T C -0.107 174.519 174.700 -0.123 0.000 0.995 282 T CA -0.776 61.278 62.100 -0.077 0.000 0.985 282 T CB 1.115 69.917 68.868 -0.110 0.000 1.114 282 T HN 0.243 nan 8.240 nan 0.000 0.548 283 c N 0.653 119.099 118.600 -0.258 0.000 2.562 283 c HA 0.776 5.353 4.570 0.011 0.000 0.332 283 c C -0.218 173.562 174.090 -0.518 0.000 1.201 283 c CA -0.816 55.351 56.329 -0.270 0.000 1.803 283 c CB 1.181 43.613 42.510 -0.129 0.000 2.328 283 c HN 0.959 nan 8.230 nan 0.000 0.500 284 L N 2.202 123.303 121.223 -0.203 0.000 2.334 284 L HA 0.682 5.028 4.340 0.011 0.000 0.277 284 L C 0.590 177.477 176.870 0.028 0.000 1.075 284 L CA 0.495 55.249 54.840 -0.143 0.000 0.804 284 L CB 0.944 43.053 42.059 0.084 0.000 1.174 284 L HN 0.824 nan 8.230 nan 0.000 0.438 285 G N 2.412 111.300 108.800 0.147 0.000 2.467 285 G HA2 0.387 4.354 3.960 0.011 0.000 0.257 285 G HA3 0.387 4.354 3.960 0.011 0.000 0.257 285 G C 0.712 175.809 174.900 0.327 0.000 1.227 285 G CA -0.062 45.406 45.100 0.613 0.000 0.835 285 G HN 0.992 nan 8.290 nan 0.000 0.556 286 G N 0.454 109.431 108.800 0.295 0.000 2.712 286 G HA2 0.109 4.076 3.960 0.011 0.000 0.212 286 G HA3 0.109 4.076 3.960 0.011 0.000 0.212 286 G C 0.618 175.516 174.900 -0.003 0.000 1.142 286 G CA -0.047 45.126 45.100 0.122 0.000 0.789 286 G HN 0.523 nan 8.290 nan 0.000 0.535 287 I N 0.933 121.500 120.570 -0.006 0.000 2.336 287 I HA 0.378 4.554 4.170 0.011 0.000 0.292 287 I C -0.534 175.622 176.117 0.065 0.000 0.991 287 I CA -0.534 60.667 61.300 -0.166 0.000 1.227 287 I CB 1.661 39.322 38.000 -0.564 0.000 1.366 287 I HN 0.007 nan 8.210 nan 0.000 0.466 288 Q N 3.278 123.050 119.800 -0.046 0.000 2.626 288 Q HA 0.343 4.690 4.340 0.011 0.000 0.300 288 Q C -0.739 175.223 176.000 -0.062 0.000 0.988 288 Q CA -0.787 55.035 55.803 0.031 0.000 0.761 288 Q CB 1.972 30.709 28.738 -0.001 0.000 1.494 288 Q HN 0.596 nan 8.270 nan 0.000 0.439 289 S N 0.980 116.668 115.700 -0.020 0.000 2.562 289 S HA 0.036 4.513 4.470 0.011 0.000 0.281 289 S C 0.773 175.288 174.600 -0.142 0.000 1.333 289 S CA -0.042 58.110 58.200 -0.081 0.000 1.052 289 S CB 0.189 63.369 63.200 -0.032 0.000 0.884 289 S HN 0.634 nan 8.310 nan 0.000 0.506 290 N N 2.054 120.634 118.700 -0.201 0.000 2.314 290 N HA 0.023 4.769 4.740 0.011 0.000 0.200 290 N C 0.078 175.466 175.510 -0.204 0.000 1.135 290 N CA 0.400 53.302 53.050 -0.246 0.000 0.835 290 N CB -0.468 37.806 38.487 -0.354 0.000 0.989 290 N HN 0.579 nan 8.380 nan 0.000 0.478 291 S N -1.410 114.204 115.700 -0.144 0.000 3.521 291 S HA -0.092 4.385 4.470 0.011 0.000 0.328 291 S C 1.061 175.597 174.600 -0.107 0.000 1.165 291 S CA 0.893 59.029 58.200 -0.107 0.000 0.941 291 S CB -2.086 61.062 63.200 -0.087 0.000 0.951 291 S HN 1.273 nan 8.310 nan 0.000 0.539 292 G N 0.617 109.340 108.800 -0.129 0.000 2.143 292 G HA2 -0.368 3.599 3.960 0.011 0.000 0.248 292 G HA3 -0.368 3.599 3.960 0.011 0.000 0.248 292 G C 0.564 175.390 174.900 -0.122 0.000 0.991 292 G CA 0.482 45.518 45.100 -0.108 0.000 0.689 292 G HN 1.421 nan 8.290 nan 0.000 0.522 293 I N -2.520 117.933 120.570 -0.194 0.000 2.916 293 I HA 0.365 4.542 4.170 0.011 0.000 0.267 293 I C 1.907 177.926 176.117 -0.162 0.000 1.263 293 I CA 1.126 62.298 61.300 -0.212 0.000 1.471 293 I CB -0.220 37.549 38.000 -0.384 0.000 1.089 293 I HN 1.235 nan 8.210 nan 0.000 0.468 294 G N 1.744 110.459 108.800 -0.143 0.000 2.176 294 G HA2 -0.263 3.704 3.960 0.011 0.000 0.232 294 G HA3 -0.263 3.704 3.960 0.011 0.000 0.232 294 G C 0.037 175.015 174.900 0.130 0.000 0.986 294 G CA 0.184 45.296 45.100 0.020 0.000 0.643 294 G HN 0.760 nan 8.290 nan 0.000 0.522 295 F N -0.596 119.318 119.950 -0.059 0.000 2.693 295 F HA 0.843 5.377 4.527 0.011 0.000 0.309 295 F C -0.304 175.412 175.800 -0.141 0.000 1.129 295 F CA -1.039 56.931 58.000 -0.050 0.000 0.948 295 F CB 0.831 39.832 39.000 0.001 0.000 1.315 295 F HN 0.070 nan 8.300 nan 0.000 0.447 296 S N 1.496 117.185 115.700 -0.018 0.000 2.654 296 S HA 0.708 5.185 4.470 0.011 0.000 0.283 296 S C -0.510 173.967 174.600 -0.205 0.000 1.180 296 S CA -0.669 57.340 58.200 -0.318 0.000 1.021 296 S CB 1.288 64.177 63.200 -0.519 0.000 1.018 296 S HN 0.540 nan 8.310 nan 0.000 0.532 297 I N 2.299 122.664 120.570 -0.342 0.000 2.354 297 I HA 0.280 4.457 4.170 0.011 0.000 0.286 297 I C -1.128 174.860 176.117 -0.216 0.000 1.007 297 I CA -0.264 60.957 61.300 -0.132 0.000 1.167 297 I CB 0.598 38.546 38.000 -0.087 0.000 1.320 297 I HN 0.515 nan 8.210 nan 0.000 0.458 298 F N 5.247 125.240 119.950 0.071 0.000 2.567 298 F HA 0.339 4.872 4.527 0.010 0.000 0.352 298 F C 1.308 177.254 175.800 0.244 0.000 1.229 298 F CA -0.216 57.837 58.000 0.088 0.000 1.228 298 F CB 0.303 39.315 39.000 0.020 0.000 1.568 298 F HN 0.476 nan 8.300 nan 0.000 0.634 299 G N 1.081 110.048 108.800 0.279 0.000 2.508 299 G HA2 0.025 3.991 3.960 0.011 0.000 0.278 299 G HA3 0.025 3.991 3.960 0.011 0.000 0.278 299 G C 0.664 175.751 174.900 0.312 0.000 1.389 299 G CA -0.444 44.814 45.100 0.263 0.000 1.050 299 G HN 0.368 nan 8.290 nan 0.000 0.522 300 D N -0.526 120.026 120.400 0.253 0.000 2.158 300 D HA -0.145 4.501 4.640 0.011 0.000 0.197 300 D C 2.511 178.956 176.300 0.241 0.000 0.995 300 D CA 0.548 54.688 54.000 0.234 0.000 0.846 300 D CB -0.002 40.991 40.800 0.321 0.000 0.941 300 D HN 0.143 nan 8.370 nan 0.000 0.456 301 I N 0.360 121.075 120.570 0.241 0.000 2.208 301 I HA -0.255 3.922 4.170 0.011 0.000 0.245 301 I C 2.260 178.517 176.117 0.232 0.000 1.097 301 I CA 0.928 62.355 61.300 0.213 0.000 1.363 301 I CB -0.909 37.184 38.000 0.156 0.000 1.051 301 I HN -0.019 nan 8.210 nan 0.000 0.413 302 F N 1.660 121.713 119.950 0.171 0.000 2.128 302 F HA -0.123 4.411 4.527 0.011 0.000 0.295 302 F C 2.350 178.272 175.800 0.203 0.000 1.100 302 F CA 1.407 59.550 58.000 0.238 0.000 1.260 302 F CB -0.401 38.848 39.000 0.415 0.000 1.009 302 F HN -0.110 nan 8.300 nan 0.000 0.476 303 L N 0.267 121.618 121.223 0.214 0.000 2.191 303 L HA -0.209 4.138 4.340 0.011 0.000 0.212 303 L C 2.236 179.062 176.870 -0.073 0.000 1.103 303 L CA 1.259 56.119 54.840 0.033 0.000 0.769 303 L CB -0.752 41.391 42.059 0.139 0.000 0.908 303 L HN 0.081 nan 8.230 nan 0.000 0.438 304 K N -0.042 120.350 120.400 -0.013 0.000 2.442 304 K HA -0.121 4.205 4.320 0.011 0.000 0.198 304 K C 2.108 178.693 176.600 -0.025 0.000 1.044 304 K CA 1.433 57.725 56.287 0.008 0.000 0.948 304 K CB -0.042 32.517 32.500 0.099 0.000 0.762 304 K HN 0.401 nan 8.250 nan 0.000 0.472 305 S N -0.557 115.080 115.700 -0.105 0.000 2.517 305 S HA 0.083 4.559 4.470 0.011 0.000 0.214 305 S C 0.519 175.051 174.600 -0.114 0.000 0.991 305 S CA -0.331 57.804 58.200 -0.108 0.000 0.906 305 S CB 0.345 63.456 63.200 -0.148 0.000 0.789 305 S HN -0.000 nan 8.310 nan 0.000 0.513 306 Q N 0.108 119.818 119.800 -0.150 0.000 2.458 306 Q HA 0.410 4.756 4.340 0.011 0.000 0.282 306 Q C -1.811 174.182 176.000 -0.012 0.000 1.106 306 Q CA -0.724 55.037 55.803 -0.070 0.000 0.814 306 Q CB 1.766 30.446 28.738 -0.097 0.000 1.425 306 Q HN 0.508 nan 8.270 nan 0.000 0.437 307 Y N 0.368 120.581 120.300 -0.145 0.000 2.331 307 Y HA 0.498 5.054 4.550 0.010 0.000 0.338 307 Y C -1.040 174.647 175.900 -0.354 0.000 0.992 307 Y CA -0.623 57.357 58.100 -0.201 0.000 1.121 307 Y CB 1.043 39.421 38.460 -0.137 0.000 1.184 307 Y HN 0.288 nan 8.280 nan 0.000 0.469 308 V N 7.359 126.832 119.914 -0.734 0.000 2.448 308 V HA 0.376 4.503 4.120 0.011 0.000 0.295 308 V C -0.723 174.742 176.094 -1.048 0.000 1.025 308 V CA -0.962 60.796 62.300 -0.903 0.000 0.859 308 V CB 1.443 32.824 31.823 -0.737 0.000 0.988 308 V HN 0.605 nan 8.190 nan 0.000 0.431 309 V N 5.266 124.519 119.914 -1.102 0.000 2.394 309 V HA 0.465 4.592 4.120 0.011 0.000 0.282 309 V C -0.637 174.848 176.094 -1.015 0.000 1.031 309 V CA -0.330 61.457 62.300 -0.856 0.000 0.881 309 V CB 1.341 32.825 31.823 -0.564 0.000 0.982 309 V HN 0.680 nan 8.190 nan 0.000 0.451 310 F N 3.194 122.445 119.950 -1.165 0.000 2.332 310 F HA 0.419 4.952 4.527 0.010 0.000 0.368 310 F C 0.215 175.496 175.800 -0.865 0.000 1.110 310 F CA -0.629 56.451 58.000 -1.532 0.000 1.087 310 F CB 1.091 38.396 39.000 -2.824 0.000 1.235 310 F HN 0.420 nan 8.300 nan 0.000 0.470 311 D N 1.316 121.645 120.400 -0.119 0.000 2.349 311 D HA 0.137 4.784 4.640 0.011 0.000 0.232 311 D C 0.990 177.557 176.300 0.446 0.000 1.071 311 D CA -0.258 53.835 54.000 0.155 0.000 0.832 311 D CB 1.614 42.470 40.800 0.094 0.000 1.086 311 D HN 0.418 nan 8.370 nan 0.000 0.504 312 S N 2.431 118.443 115.700 0.521 0.000 2.474 312 S HA -0.095 4.382 4.470 0.011 0.000 0.235 312 S C 0.457 175.240 174.600 0.305 0.000 0.997 312 S CA 0.242 58.755 58.200 0.521 0.000 0.949 312 S CB -0.007 63.515 63.200 0.537 0.000 0.766 312 S HN 0.397 nan 8.310 nan 0.000 0.517 313 D N 1.586 122.114 120.400 0.212 0.000 2.352 313 D HA 0.523 5.169 4.640 0.011 0.000 0.245 313 D C 1.038 177.392 176.300 0.089 0.000 1.224 313 D CA 0.949 55.018 54.000 0.115 0.000 0.879 313 D CB 0.820 41.658 40.800 0.064 0.000 1.057 313 D HN 0.447 nan 8.370 nan 0.000 0.491 314 G N 4.030 112.879 108.800 0.081 0.000 3.532 314 G HA2 -0.155 3.812 3.960 0.011 0.000 0.196 314 G HA3 -0.155 3.812 3.960 0.011 0.000 0.196 314 G C -2.006 172.929 174.900 0.059 0.000 2.074 314 G CA -0.570 44.567 45.100 0.061 0.000 1.323 314 G HN 0.512 nan 8.290 nan 0.000 0.439 315 P HA 0.517 nan 4.420 nan 0.000 0.274 315 P C -0.642 176.792 177.300 0.224 0.000 1.256 315 P CA 0.177 63.406 63.100 0.214 0.000 0.795 315 P CB 1.031 32.891 31.700 0.266 0.000 1.038 316 Q N -0.651 119.331 119.800 0.303 0.000 2.590 316 Q HA 0.674 5.020 4.340 0.011 0.000 0.295 316 Q C -1.734 174.369 176.000 0.173 0.000 0.973 316 Q CA -1.090 54.851 55.803 0.229 0.000 0.768 316 Q CB 1.180 30.012 28.738 0.157 0.000 1.479 316 Q HN 0.278 nan 8.270 nan 0.000 0.419 317 L N 0.735 121.955 121.223 -0.005 0.000 2.341 317 L HA 0.800 5.146 4.340 0.011 0.000 0.278 317 L C -0.153 176.306 176.870 -0.685 0.000 1.005 317 L CA -0.799 53.733 54.840 -0.513 0.000 0.818 317 L CB 2.185 43.803 42.059 -0.736 0.000 1.259 317 L HN 0.897 nan 8.230 nan 0.000 0.418 318 G N 2.005 110.159 108.800 -1.076 0.000 2.416 318 G HA2 0.717 4.683 3.960 0.011 0.000 0.329 318 G HA3 0.717 4.683 3.960 0.011 0.000 0.329 318 G C -1.415 172.652 174.900 -1.389 0.000 1.173 318 G CA -0.251 43.982 45.100 -1.444 0.000 0.929 318 G HN 0.282 nan 8.290 nan 0.000 0.475 319 F N 0.408 119.867 119.950 -0.818 0.000 2.551 319 F HA 0.783 5.316 4.527 0.010 0.000 0.316 319 F C 0.387 175.683 175.800 -0.840 0.000 1.089 319 F CA -0.583 57.008 58.000 -0.682 0.000 0.915 319 F CB 2.852 41.579 39.000 -0.456 0.000 1.186 319 F HN 0.745 nan 8.300 nan 0.000 0.456 320 A N 2.532 125.137 122.820 -0.359 0.000 2.612 320 A HA 0.842 5.168 4.320 0.011 0.000 0.293 320 A C -3.174 174.416 177.584 0.009 0.000 1.075 320 A CA -1.850 49.993 52.037 -0.323 0.000 0.680 320 A CB 1.725 20.480 19.000 -0.409 0.000 1.279 320 A HN 0.346 nan 8.150 nan 0.000 0.411 321 P HA 0.211 nan 4.420 nan 0.000 0.271 321 P C -0.616 176.748 177.300 0.107 0.000 1.216 321 P CA 0.022 63.196 63.100 0.124 0.000 0.776 321 P CB 0.420 32.195 31.700 0.125 0.000 0.881 322 Q N 1.003 120.848 119.800 0.074 0.000 2.364 322 Q HA 0.360 4.707 4.340 0.011 0.000 0.267 322 Q C 0.352 176.372 176.000 0.033 0.000 0.999 322 Q CA -0.138 55.705 55.803 0.067 0.000 0.886 322 Q CB 0.655 29.420 28.738 0.046 0.000 1.243 322 Q HN 0.520 nan 8.270 nan 0.000 0.415 323 A N 0.000 122.819 122.820 -0.002 0.000 2.254 323 A HA 0.000 4.327 4.320 0.011 0.000 0.244 323 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 323 A CB 0.000 18.944 19.000 -0.093 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486