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 2i6u_1_B DATA FIRST_RESID 1 DATA SEQUENCE VIRHFLRDDD LSPAEQAEVL ELAAELKKDP VSRRPLQGPR GVAVIFDKNS DATA SEQUENCE TRTRFSFELG IAQLGGHAVV VDSGSTQLGR DETLQDTAKV LSRYVDAIVW DATA SEQUENCE RTFGQERLDA MASVATVPVI NALSDEFHPC QVLADLQTIA ERKGALRGLR DATA SEQUENCE LSYFGDGANN MAHSLLLGGV TAGIHVTVAA PEGFLPDPSV RAAAERRAQD DATA SEQUENCE TGASVTVTAD AHAAAAGADV LVTDTWTSMG QENDGLDRVK PFRPFQLNSR DATA SEQUENCE LLALADSDAI VLHCLPAHRG DEITDAVMDG PASAVWDEAE NRLHAQKALL DATA SEQUENCE VWLLERS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.056 176.094 -0.063 0.000 1.182 1 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 1 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 2 I N 1.931 122.452 120.570 -0.082 0.000 2.533 2 I HA 0.502 4.671 4.170 -0.001 0.000 0.284 2 I C -0.072 175.872 176.117 -0.289 0.000 1.109 2 I CA 0.010 61.202 61.300 -0.179 0.000 1.412 2 I CB 0.689 38.574 38.000 -0.192 0.000 1.396 2 I HN 0.390 nan 8.210 nan 0.000 0.543 3 R N 6.518 126.875 120.500 -0.237 0.000 2.234 3 R HA 0.401 4.740 4.340 -0.001 0.000 0.324 3 R C -0.235 175.951 176.300 -0.190 0.000 1.054 3 R CA -0.411 55.611 56.100 -0.129 0.000 0.912 3 R CB 0.452 30.754 30.300 0.005 0.000 1.030 3 R HN 0.701 nan 8.270 nan 0.000 0.455 4 H N 1.436 120.601 119.070 0.158 0.000 2.615 4 H HA 0.368 4.923 4.556 -0.002 0.000 0.346 4 H C -0.708 174.789 175.328 0.282 0.000 1.200 4 H CA -0.624 55.532 56.048 0.180 0.000 1.264 4 H CB 1.745 31.576 29.762 0.116 0.000 1.699 4 H HN 0.373 nan 8.280 nan 0.000 0.567 5 F N 2.217 122.295 119.950 0.213 0.000 2.809 5 F HA 0.232 4.759 4.527 -0.000 0.000 0.369 5 F C -0.415 175.434 175.800 0.081 0.000 1.225 5 F CA -0.337 57.737 58.000 0.123 0.000 1.201 5 F CB -0.148 38.926 39.000 0.123 0.000 1.527 5 F HN 0.311 nan 8.300 nan 0.000 0.565 6 L N 3.605 124.719 121.223 -0.183 0.000 2.590 6 L HA 0.365 4.704 4.340 -0.001 0.000 0.227 6 L C 0.398 177.018 176.870 -0.416 0.000 1.099 6 L CA 0.045 54.764 54.840 -0.202 0.000 0.872 6 L CB -0.131 41.871 42.059 -0.095 0.000 1.088 6 L HN 0.397 nan 8.230 nan 0.000 0.479 7 R N -2.075 117.998 120.500 -0.711 0.000 2.712 7 R HA 0.283 4.622 4.340 -0.001 0.000 0.272 7 R C -0.946 174.831 176.300 -0.872 0.000 1.032 7 R CA -0.756 54.787 56.100 -0.928 0.000 0.874 7 R CB 0.715 30.277 30.300 -1.230 0.000 1.256 7 R HN -0.280 nan 8.270 nan 0.000 0.468 8 D N 0.524 120.523 120.400 -0.669 0.000 2.178 8 D HA -0.140 4.499 4.640 -0.001 0.000 0.202 8 D C 0.734 176.911 176.300 -0.205 0.000 0.974 8 D CA 1.697 55.472 54.000 -0.375 0.000 0.841 8 D CB -0.058 40.640 40.800 -0.170 0.000 0.953 8 D HN 0.705 nan 8.370 nan 0.000 0.478 9 D N 0.021 120.278 120.400 -0.238 0.000 2.352 9 D HA -0.087 4.552 4.640 -0.001 0.000 0.232 9 D C 0.628 176.872 176.300 -0.094 0.000 1.055 9 D CA 0.222 54.143 54.000 -0.131 0.000 0.891 9 D CB -0.215 40.513 40.800 -0.120 0.000 0.897 9 D HN -0.009 nan 8.370 nan 0.000 0.529 10 D N 0.169 120.496 120.400 -0.122 0.000 2.350 10 D HA 0.012 4.651 4.640 -0.001 0.000 0.216 10 D C 0.435 176.809 176.300 0.125 0.000 0.968 10 D CA 0.417 54.420 54.000 0.004 0.000 0.894 10 D CB 0.248 41.053 40.800 0.009 0.000 0.909 10 D HN 0.347 nan 8.370 nan 0.000 0.520 11 L N 0.949 122.243 121.223 0.119 0.000 2.295 11 L HA 0.201 4.540 4.340 -0.001 0.000 0.285 11 L C 0.898 177.777 176.870 0.014 0.000 1.035 11 L CA -0.688 54.186 54.840 0.058 0.000 0.806 11 L CB 1.656 43.702 42.059 -0.022 0.000 1.214 11 L HN -0.114 nan 8.230 nan 0.000 0.426 12 S N 2.886 118.601 115.700 0.026 0.000 2.596 12 S HA 0.224 4.693 4.470 -0.001 0.000 0.260 12 S C -1.847 172.743 174.600 -0.016 0.000 1.336 12 S CA -0.910 57.300 58.200 0.016 0.000 0.993 12 S CB 0.809 64.035 63.200 0.043 0.000 0.923 12 S HN 0.417 nan 8.310 nan 0.000 0.567 13 P HA -0.071 nan 4.420 nan 0.000 0.215 13 P C 1.579 178.859 177.300 -0.034 0.000 1.157 13 P CA 2.120 65.202 63.100 -0.029 0.000 0.874 13 P CB -0.297 31.390 31.700 -0.021 0.000 0.790 14 A N -0.414 122.399 122.820 -0.012 0.000 1.969 14 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 14 A C 2.110 179.682 177.584 -0.020 0.000 1.169 14 A CA 1.537 53.572 52.037 -0.003 0.000 0.635 14 A CB -1.047 17.969 19.000 0.027 0.000 0.810 14 A HN 0.187 nan 8.150 nan 0.000 0.445 15 E N -0.741 119.440 120.200 -0.032 0.000 2.028 15 E HA -0.223 4.126 4.350 -0.001 0.000 0.191 15 E C 2.249 178.617 176.600 -0.386 0.000 0.988 15 E CA 1.069 57.383 56.400 -0.143 0.000 0.799 15 E CB -0.253 29.401 29.700 -0.077 0.000 0.755 15 E HN 0.707 nan 8.360 nan 0.000 0.447 16 Q N 0.394 120.027 119.800 -0.278 0.000 2.118 16 Q HA -0.274 4.065 4.340 -0.001 0.000 0.211 16 Q C 2.160 178.032 176.000 -0.213 0.000 0.998 16 Q CA 1.847 57.502 55.803 -0.247 0.000 0.872 16 Q CB -0.185 28.479 28.738 -0.123 0.000 0.925 16 Q HN 0.266 nan 8.270 nan 0.000 0.414 17 A N 0.407 123.142 122.820 -0.142 0.000 1.969 17 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 17 A C 1.710 179.229 177.584 -0.108 0.000 1.169 17 A CA 1.503 53.480 52.037 -0.100 0.000 0.635 17 A CB -0.375 18.591 19.000 -0.057 0.000 0.810 17 A HN 0.489 nan 8.150 nan 0.000 0.445 18 E N -0.434 119.686 120.200 -0.134 0.000 2.106 18 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 18 E C 1.953 178.455 176.600 -0.162 0.000 0.984 18 E CA 1.077 57.426 56.400 -0.085 0.000 0.806 18 E CB -0.196 29.525 29.700 0.034 0.000 0.750 18 E HN 0.405 nan 8.360 nan 0.000 0.458 19 V N 1.500 121.196 119.914 -0.364 0.000 2.261 19 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 19 V C 2.292 178.278 176.094 -0.180 0.000 1.047 19 V CA 1.516 63.605 62.300 -0.353 0.000 1.015 19 V CB -0.390 31.107 31.823 -0.544 0.000 0.642 19 V HN 0.261 nan 8.190 nan 0.000 0.446 20 L N -0.217 120.913 121.223 -0.156 0.000 2.131 20 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 20 L C 2.537 179.370 176.870 -0.061 0.000 1.092 20 L CA 1.779 56.563 54.840 -0.094 0.000 0.759 20 L CB -0.510 41.500 42.059 -0.081 0.000 0.903 20 L HN 0.442 nan 8.230 nan 0.000 0.435 21 E N 0.345 120.511 120.200 -0.057 0.000 2.107 21 E HA -0.225 4.124 4.350 -0.001 0.000 0.191 21 E C 2.194 178.782 176.600 -0.021 0.000 0.982 21 E CA 0.699 57.080 56.400 -0.031 0.000 0.809 21 E CB 0.109 29.797 29.700 -0.020 0.000 0.756 21 E HN 0.285 nan 8.360 nan 0.000 0.459 22 L N 0.948 122.161 121.223 -0.017 0.000 2.056 22 L HA -0.032 4.307 4.340 -0.001 0.000 0.207 22 L C 2.259 179.126 176.870 -0.005 0.000 1.078 22 L CA 1.993 56.835 54.840 0.004 0.000 0.749 22 L CB -0.779 41.300 42.059 0.033 0.000 0.901 22 L HN 0.146 nan 8.230 nan 0.000 0.433 23 A N -0.124 122.685 122.820 -0.019 0.000 1.884 23 A HA -0.298 4.022 4.320 -0.001 0.000 0.219 23 A C 2.464 180.038 177.584 -0.017 0.000 1.197 23 A CA 2.605 54.640 52.037 -0.003 0.000 0.637 23 A CB -1.410 17.582 19.000 -0.014 0.000 0.827 23 A HN 0.597 nan 8.150 nan 0.000 0.450 24 A N -0.699 122.102 122.820 -0.032 0.000 1.969 24 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 24 A C 1.897 179.445 177.584 -0.061 0.000 1.169 24 A CA 1.628 53.634 52.037 -0.052 0.000 0.635 24 A CB -0.518 18.459 19.000 -0.038 0.000 0.810 24 A HN 0.685 nan 8.150 nan 0.000 0.445 25 E N -0.050 120.128 120.200 -0.037 0.000 2.072 25 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 25 E C 1.817 178.395 176.600 -0.037 0.000 0.985 25 E CA 1.072 57.454 56.400 -0.030 0.000 0.801 25 E CB -0.268 29.427 29.700 -0.009 0.000 0.750 25 E HN 0.610 nan 8.360 nan 0.000 0.452 26 L N 0.825 122.031 121.223 -0.028 0.000 2.217 26 L HA -0.112 4.227 4.340 -0.001 0.000 0.211 26 L C 2.519 179.338 176.870 -0.086 0.000 1.107 26 L CA 0.862 55.695 54.840 -0.012 0.000 0.783 26 L CB -0.270 41.814 42.059 0.043 0.000 0.919 26 L HN 0.060 nan 8.230 nan 0.000 0.442 27 K N 1.398 121.652 120.400 -0.244 0.000 2.148 27 K HA -0.205 4.114 4.320 -0.001 0.000 0.204 27 K C 2.154 178.562 176.600 -0.321 0.000 1.050 27 K CA 1.318 57.223 56.287 -0.637 0.000 0.942 27 K CB 0.126 32.225 32.500 -0.668 0.000 0.724 27 K HN 0.195 nan 8.250 nan 0.000 0.446 28 K N -0.884 119.415 120.400 -0.168 0.000 2.356 28 K HA -0.001 4.318 4.320 -0.001 0.000 0.195 28 K C -0.454 176.113 176.600 -0.055 0.000 1.037 28 K CA 0.639 56.868 56.287 -0.097 0.000 1.014 28 K CB 0.604 33.061 32.500 -0.072 0.000 0.815 28 K HN -0.050 nan 8.250 nan 0.000 0.507 29 D N 1.682 122.056 120.400 -0.043 0.000 2.468 29 D HA 0.144 4.783 4.640 -0.001 0.000 0.272 29 D C -2.209 174.095 176.300 0.007 0.000 1.221 29 D CA -1.524 52.469 54.000 -0.013 0.000 0.860 29 D CB 1.941 42.737 40.800 -0.005 0.000 1.190 29 D HN 0.055 nan 8.370 nan 0.000 0.509 30 P HA -0.070 nan 4.420 nan 0.000 0.222 30 P C 1.230 178.562 177.300 0.055 0.000 1.153 30 P CA 0.669 63.803 63.100 0.057 0.000 0.798 30 P CB 0.431 32.181 31.700 0.084 0.000 0.796 31 V N -4.014 115.924 119.914 0.040 0.000 3.346 31 V HA 0.271 4.391 4.120 -0.001 0.000 0.309 31 V C 1.573 177.686 176.094 0.032 0.000 1.457 31 V CA 0.588 62.911 62.300 0.039 0.000 1.069 31 V CB -0.540 31.305 31.823 0.037 0.000 0.944 31 V HN 0.111 nan 8.190 nan 0.000 0.449 32 S N 0.336 116.052 115.700 0.027 0.000 2.575 32 S HA 0.285 4.754 4.470 -0.001 0.000 0.215 32 S C 0.688 175.303 174.600 0.024 0.000 0.966 32 S CA -0.407 57.807 58.200 0.022 0.000 0.911 32 S CB -0.104 63.106 63.200 0.017 0.000 0.780 32 S HN 0.537 nan 8.310 nan 0.000 0.514 33 R N 2.048 122.566 120.500 0.030 0.000 2.295 33 R HA 0.456 4.796 4.340 -0.001 0.000 0.324 33 R C -0.381 175.939 176.300 0.034 0.000 0.968 33 R CA -0.278 55.840 56.100 0.031 0.000 0.837 33 R CB 0.536 30.857 30.300 0.036 0.000 1.133 33 R HN 0.288 nan 8.270 nan 0.000 0.450 34 R N 3.181 123.699 120.500 0.030 0.000 2.738 34 R HA 0.209 4.548 4.340 -0.001 0.000 0.280 34 R C -1.870 174.448 176.300 0.030 0.000 1.456 34 R CA -1.373 54.746 56.100 0.032 0.000 1.612 34 R CB 1.336 31.653 30.300 0.028 0.000 1.286 34 R HN 0.377 nan 8.270 nan 0.000 0.660 35 P HA -0.048 nan 4.420 nan 0.000 0.225 35 P C 0.846 178.164 177.300 0.030 0.000 1.156 35 P CA 0.729 63.845 63.100 0.026 0.000 0.787 35 P CB 0.414 32.130 31.700 0.027 0.000 0.802 36 L N -0.470 120.777 121.223 0.039 0.000 2.653 36 L HA 0.155 4.494 4.340 -0.001 0.000 0.231 36 L C 1.382 178.279 176.870 0.044 0.000 1.153 36 L CA -0.375 54.492 54.840 0.045 0.000 0.933 36 L CB -0.509 41.584 42.059 0.057 0.000 1.175 36 L HN 0.012 nan 8.230 nan 0.000 0.473 37 Q N 1.450 121.272 119.800 0.036 0.000 2.354 37 Q HA 0.038 4.377 4.340 -0.001 0.000 0.310 37 Q C 0.687 176.704 176.000 0.029 0.000 1.104 37 Q CA 1.774 57.596 55.803 0.032 0.000 0.968 37 Q CB 0.964 29.716 28.738 0.024 0.000 1.251 37 Q HN 0.408 nan 8.270 nan 0.000 0.411 38 G N 4.061 112.877 108.800 0.026 0.000 4.083 38 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.179 38 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.179 38 G C -2.162 172.746 174.900 0.015 0.000 2.061 38 G CA -0.052 45.060 45.100 0.021 0.000 1.122 38 G HN 0.724 nan 8.290 nan 0.000 0.350 39 P HA 0.571 nan 4.420 nan 0.000 0.285 39 P C -0.507 176.823 177.300 0.049 0.000 1.259 39 P CA -0.312 62.816 63.100 0.046 0.000 0.794 39 P CB 1.064 32.807 31.700 0.072 0.000 0.940 40 R N 1.092 121.626 120.500 0.057 0.000 2.490 40 R HA 0.501 4.840 4.340 -0.001 0.000 0.278 40 R C 0.846 177.197 176.300 0.086 0.000 1.069 40 R CA -0.376 55.760 56.100 0.060 0.000 1.080 40 R CB 0.792 31.122 30.300 0.050 0.000 1.030 40 R HN 0.646 nan 8.270 nan 0.000 0.491 41 G N 0.233 109.087 108.800 0.091 0.000 2.528 41 G HA2 0.479 4.438 3.960 -0.001 0.000 0.289 41 G HA3 0.479 4.438 3.960 -0.001 0.000 0.289 41 G C -0.926 174.021 174.900 0.079 0.000 1.192 41 G CA -0.441 44.725 45.100 0.110 0.000 0.921 41 G HN 0.305 nan 8.290 nan 0.000 0.512 42 V N -0.124 119.828 119.914 0.063 0.000 2.777 42 V HA 0.622 4.741 4.120 -0.001 0.000 0.306 42 V C 0.195 176.290 176.094 0.002 0.000 1.112 42 V CA -0.828 61.491 62.300 0.031 0.000 0.917 42 V CB 1.516 33.358 31.823 0.032 0.000 1.018 42 V HN 1.192 nan 8.190 nan 0.000 0.426 43 A N 3.978 126.785 122.820 -0.022 0.000 2.327 43 A HA 0.818 5.137 4.320 -0.001 0.000 0.283 43 A C -0.583 176.930 177.584 -0.118 0.000 1.127 43 A CA -0.370 51.634 52.037 -0.055 0.000 0.810 43 A CB 1.022 19.983 19.000 -0.065 0.000 1.066 43 A HN 0.932 nan 8.150 nan 0.000 0.492 44 V N 4.351 124.193 119.914 -0.121 0.000 2.445 44 V HA 0.302 4.421 4.120 -0.001 0.000 0.283 44 V C -0.654 175.323 176.094 -0.194 0.000 1.014 44 V CA 0.060 62.237 62.300 -0.204 0.000 0.852 44 V CB 0.737 32.499 31.823 -0.101 0.000 1.021 44 V HN 0.746 nan 8.190 nan 0.000 0.435 45 I N 4.682 125.069 120.570 -0.304 0.000 2.441 45 I HA 0.584 4.753 4.170 -0.001 0.000 0.295 45 I C -0.919 175.070 176.117 -0.214 0.000 0.994 45 I CA -0.368 60.819 61.300 -0.188 0.000 1.144 45 I CB 1.813 39.591 38.000 -0.371 0.000 1.314 45 I HN 0.354 nan 8.210 nan 0.000 0.445 46 F N 3.658 123.704 119.950 0.159 0.000 2.507 46 F HA 0.336 4.862 4.527 -0.002 0.000 0.325 46 F C 0.577 176.504 175.800 0.211 0.000 1.116 46 F CA -0.451 57.655 58.000 0.177 0.000 0.930 46 F CB 1.626 40.685 39.000 0.099 0.000 1.146 46 F HN 0.415 nan 8.300 nan 0.000 0.447 47 D N 1.128 121.748 120.400 0.366 0.000 2.392 47 D HA 0.120 4.759 4.640 -0.001 0.000 0.206 47 D C 0.117 176.559 176.300 0.237 0.000 1.046 47 D CA 0.745 54.950 54.000 0.342 0.000 0.865 47 D CB 0.443 41.477 40.800 0.391 0.000 0.969 47 D HN 0.410 nan 8.370 nan 0.000 0.509 48 K N 0.117 120.607 120.400 0.150 0.000 2.395 48 K HA 0.358 4.677 4.320 -0.001 0.000 0.245 48 K C -0.101 176.569 176.600 0.116 0.000 1.017 48 K CA -0.836 55.481 56.287 0.051 0.000 0.852 48 K CB 1.880 34.292 32.500 -0.146 0.000 1.311 48 K HN -0.165 nan 8.250 nan 0.000 0.452 49 N N 0.767 119.498 118.700 0.052 0.000 2.344 49 N HA 0.005 4.745 4.740 -0.001 0.000 0.236 49 N C -0.625 174.895 175.510 0.016 0.000 1.279 49 N CA 0.702 53.762 53.050 0.016 0.000 0.882 49 N CB 0.909 39.405 38.487 0.015 0.000 1.110 49 N HN 0.339 nan 8.380 nan 0.000 0.436 50 S N -0.643 115.018 115.700 -0.066 0.000 2.542 50 S HA 0.314 4.783 4.470 -0.001 0.000 0.276 50 S C -0.064 174.530 174.600 -0.011 0.000 1.148 50 S CA -0.625 57.560 58.200 -0.024 0.000 0.886 50 S CB 1.565 64.735 63.200 -0.049 0.000 1.109 50 S HN 0.519 nan 8.310 nan 0.000 0.458 51 T N 3.610 118.216 114.554 0.087 0.000 3.286 51 T HA 0.198 4.547 4.350 -0.001 0.000 0.237 51 T C 1.733 176.578 174.700 0.241 0.000 0.969 51 T CA 0.151 62.347 62.100 0.161 0.000 1.298 51 T CB -0.317 68.587 68.868 0.059 0.000 1.053 51 T HN 0.556 nan 8.240 nan 0.000 0.402 52 R N 1.015 121.613 120.500 0.162 0.000 2.117 52 R HA -0.061 4.278 4.340 -0.001 0.000 0.243 52 R C 2.491 178.933 176.300 0.236 0.000 1.143 52 R CA 1.905 58.104 56.100 0.165 0.000 0.968 52 R CB -0.531 29.845 30.300 0.126 0.000 0.863 52 R HN 0.283 nan 8.270 nan 0.000 0.444 53 T N -0.103 114.635 114.554 0.306 0.000 2.851 53 T HA -0.069 4.280 4.350 -0.001 0.000 0.262 53 T C 1.652 176.680 174.700 0.547 0.000 1.043 53 T CA 1.170 63.538 62.100 0.448 0.000 1.140 53 T CB -0.118 69.094 68.868 0.573 0.000 0.872 53 T HN 0.136 nan 8.240 nan 0.000 0.446 54 R N 0.939 121.680 120.500 0.402 0.000 2.083 54 R HA -0.033 4.306 4.340 -0.001 0.000 0.237 54 R C 1.841 178.228 176.300 0.146 0.000 1.137 54 R CA 1.755 57.980 56.100 0.209 0.000 0.951 54 R CB -1.037 29.114 30.300 -0.248 0.000 0.851 54 R HN 0.360 nan 8.270 nan 0.000 0.434 55 F N 0.498 120.502 119.950 0.090 0.000 2.163 55 F HA -0.070 4.456 4.527 -0.002 0.000 0.297 55 F C 2.682 178.512 175.800 0.051 0.000 1.094 55 F CA 1.691 59.724 58.000 0.054 0.000 1.290 55 F CB -0.537 38.473 39.000 0.018 0.000 1.017 55 F HN 0.231 nan 8.300 nan 0.000 0.483 56 S N -0.516 115.311 115.700 0.212 0.000 2.383 56 S HA -0.173 4.297 4.470 -0.001 0.000 0.227 56 S C 1.972 176.559 174.600 -0.022 0.000 1.026 56 S CA 0.850 59.065 58.200 0.026 0.000 0.981 56 S CB -1.073 62.073 63.200 -0.091 0.000 0.818 56 S HN 0.181 nan 8.310 nan 0.000 0.472 57 F N 2.112 122.134 119.950 0.120 0.000 2.074 57 F HA 0.173 4.701 4.527 0.001 0.000 0.293 57 F C 2.767 178.599 175.800 0.052 0.000 1.116 57 F CA 1.170 59.227 58.000 0.094 0.000 1.212 57 F CB -0.853 38.224 39.000 0.129 0.000 0.998 57 F HN 0.249 nan 8.300 nan 0.000 0.471 58 E N 0.312 120.652 120.200 0.234 0.000 2.086 58 E HA -0.254 4.095 4.350 -0.001 0.000 0.200 58 E C 2.348 178.972 176.600 0.040 0.000 1.012 58 E CA 1.516 57.959 56.400 0.072 0.000 0.812 58 E CB -0.350 29.329 29.700 -0.035 0.000 0.743 58 E HN 0.376 nan 8.360 nan 0.000 0.453 59 L N -0.257 120.997 121.223 0.051 0.000 2.044 59 L HA -0.070 4.269 4.340 -0.001 0.000 0.205 59 L C 2.526 179.425 176.870 0.048 0.000 1.075 59 L CA 1.197 56.065 54.840 0.047 0.000 0.747 59 L CB -0.660 41.439 42.059 0.067 0.000 0.903 59 L HN 0.340 nan 8.230 nan 0.000 0.435 60 G N 0.344 109.172 108.800 0.046 0.000 2.476 60 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.218 60 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.218 60 G C 1.508 176.453 174.900 0.076 0.000 1.164 60 G CA 1.115 46.241 45.100 0.043 0.000 0.768 60 G HN 0.331 nan 8.290 nan 0.000 0.560 61 I N 1.440 122.073 120.570 0.106 0.000 2.163 61 I HA -0.193 3.976 4.170 -0.001 0.000 0.243 61 I C 3.311 179.466 176.117 0.063 0.000 1.085 61 I CA 1.158 62.516 61.300 0.096 0.000 1.347 61 I CB -0.250 37.808 38.000 0.097 0.000 1.044 61 I HN 0.245 nan 8.210 nan 0.000 0.408 62 A N -0.090 122.756 122.820 0.043 0.000 1.908 62 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 62 A C 2.231 179.846 177.584 0.052 0.000 1.181 62 A CA 1.663 53.726 52.037 0.043 0.000 0.627 62 A CB -0.669 18.349 19.000 0.029 0.000 0.818 62 A HN 0.514 nan 8.150 nan 0.000 0.445 63 Q N -0.803 119.028 119.800 0.052 0.000 2.364 63 Q HA 0.059 4.398 4.340 -0.001 0.000 0.207 63 Q C 1.300 177.332 176.000 0.053 0.000 0.970 63 Q CA 0.629 56.463 55.803 0.052 0.000 0.888 63 Q CB -0.178 28.593 28.738 0.055 0.000 0.951 63 Q HN 0.664 nan 8.270 nan 0.000 0.469 64 L N -1.060 120.197 121.223 0.057 0.000 2.611 64 L HA 0.159 4.499 4.340 -0.001 0.000 0.229 64 L C 1.119 178.021 176.870 0.053 0.000 1.137 64 L CA 0.372 55.246 54.840 0.056 0.000 0.901 64 L CB 0.158 42.255 42.059 0.064 0.000 1.098 64 L HN 0.385 nan 8.230 nan 0.000 0.456 65 G N -0.544 108.288 108.800 0.054 0.000 2.195 65 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.246 65 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.246 65 G C 0.540 175.480 174.900 0.065 0.000 0.984 65 G CA -0.146 44.985 45.100 0.053 0.000 0.633 65 G HN 0.505 nan 8.290 nan 0.000 0.525 66 G N -1.169 107.676 108.800 0.074 0.000 2.583 66 G HA2 0.599 4.558 3.960 -0.001 0.000 0.280 66 G HA3 0.599 4.558 3.960 -0.001 0.000 0.280 66 G C -0.703 174.277 174.900 0.134 0.000 1.376 66 G CA -0.054 45.103 45.100 0.095 0.000 1.043 66 G HN 0.933 nan 8.290 nan 0.000 0.538 67 H N -1.110 117.979 119.070 0.032 0.000 3.013 67 H HA 0.593 5.149 4.556 -0.002 0.000 0.326 67 H C -0.051 175.295 175.328 0.029 0.000 0.973 67 H CA -0.262 55.801 56.048 0.026 0.000 1.369 67 H CB 1.021 30.791 29.762 0.012 0.000 1.598 67 H HN 0.623 nan 8.280 nan 0.000 0.518 68 A N 4.566 127.186 122.820 -0.332 0.000 2.451 68 A HA 0.374 4.693 4.320 -0.001 0.000 0.266 68 A C -0.346 177.083 177.584 -0.259 0.000 1.119 68 A CA -0.461 51.453 52.037 -0.205 0.000 0.786 68 A CB 0.064 18.996 19.000 -0.112 0.000 1.061 68 A HN 0.526 nan 8.150 nan 0.000 0.503 69 V N 5.078 124.962 119.914 -0.050 0.000 2.339 69 V HA 0.156 4.275 4.120 -0.001 0.000 0.261 69 V C 0.080 176.171 176.094 -0.005 0.000 1.058 69 V CA -0.276 62.028 62.300 0.006 0.000 0.897 69 V CB 0.663 32.515 31.823 0.049 0.000 1.052 69 V HN 0.570 nan 8.190 nan 0.000 0.480 70 V N 6.848 126.764 119.914 0.004 0.000 2.383 70 V HA 0.504 4.623 4.120 -0.001 0.000 0.275 70 V C 0.102 176.245 176.094 0.081 0.000 1.036 70 V CA -0.288 62.054 62.300 0.070 0.000 0.889 70 V CB 1.488 33.360 31.823 0.081 0.000 0.985 70 V HN 0.712 nan 8.190 nan 0.000 0.459 71 V N 1.400 121.380 119.914 0.110 0.000 3.001 71 V HA 0.725 4.844 4.120 -0.001 0.000 0.314 71 V C -0.719 175.476 176.094 0.168 0.000 1.099 71 V CA -1.039 61.317 62.300 0.094 0.000 0.989 71 V CB 2.212 34.054 31.823 0.032 0.000 1.040 71 V HN 0.756 nan 8.190 nan 0.000 0.434 72 D N 2.013 122.494 120.400 0.135 0.000 2.280 72 D HA 0.346 4.985 4.640 -0.001 0.000 0.243 72 D C 1.351 177.721 176.300 0.117 0.000 1.129 72 D CA 0.434 54.530 54.000 0.161 0.000 0.848 72 D CB 2.021 42.894 40.800 0.121 0.000 1.107 72 D HN 0.836 nan 8.370 nan 0.000 0.471 73 S N 2.332 118.118 115.700 0.144 0.000 2.400 73 S HA -0.136 4.333 4.470 -0.001 0.000 0.232 73 S C 2.166 176.817 174.600 0.085 0.000 1.025 73 S CA 0.845 59.101 58.200 0.094 0.000 0.993 73 S CB -0.885 62.420 63.200 0.176 0.000 0.808 73 S HN 0.596 nan 8.310 nan 0.000 0.478 74 G N 1.776 110.641 108.800 0.109 0.000 2.475 74 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.220 74 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.220 74 G C 1.614 176.546 174.900 0.054 0.000 1.125 74 G CA 1.215 46.364 45.100 0.082 0.000 0.755 74 G HN 0.820 nan 8.290 nan 0.000 0.565 75 S N -0.141 115.589 115.700 0.049 0.000 2.548 75 S HA 0.122 4.591 4.470 -0.001 0.000 0.215 75 S C 1.303 175.915 174.600 0.020 0.000 0.976 75 S CA 0.623 58.842 58.200 0.033 0.000 0.908 75 S CB -0.212 63.007 63.200 0.032 0.000 0.781 75 S HN 0.549 nan 8.310 nan 0.000 0.519 76 T N -0.013 114.550 114.554 0.016 0.000 2.754 76 T HA 0.234 4.583 4.350 -0.001 0.000 0.286 76 T C 0.812 175.512 174.700 0.001 0.000 0.997 76 T CA -0.586 61.513 62.100 -0.002 0.000 0.982 76 T CB 0.432 69.282 68.868 -0.030 0.000 1.027 76 T HN 0.008 nan 8.240 nan 0.000 0.529 77 Q N 0.096 119.893 119.800 -0.005 0.000 2.515 77 Q HA 0.118 4.457 4.340 -0.001 0.000 0.212 77 Q C 2.052 178.051 176.000 -0.002 0.000 0.970 77 Q CA 0.310 56.112 55.803 -0.001 0.000 0.941 77 Q CB -0.525 28.213 28.738 0.000 0.000 0.998 77 Q HN 0.691 nan 8.270 nan 0.000 0.518 78 L N -0.537 120.679 121.223 -0.011 0.000 2.131 78 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 78 L C 2.162 179.050 176.870 0.031 0.000 1.092 78 L CA 1.252 56.094 54.840 0.003 0.000 0.759 78 L CB -0.647 41.407 42.059 -0.008 0.000 0.903 78 L HN 0.257 nan 8.230 nan 0.000 0.435 79 G N -0.561 108.258 108.800 0.032 0.000 2.509 79 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 79 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 79 G C 1.521 176.435 174.900 0.024 0.000 1.124 79 G CA 0.083 45.205 45.100 0.036 0.000 0.776 79 G HN 0.306 nan 8.290 nan 0.000 0.547 80 R N 0.181 120.691 120.500 0.018 0.000 2.586 80 R HA 0.173 4.512 4.340 -0.001 0.000 0.336 80 R C -0.124 176.183 176.300 0.012 0.000 1.060 80 R CA -0.045 56.063 56.100 0.014 0.000 1.079 80 R CB 0.454 30.761 30.300 0.011 0.000 1.317 80 R HN 0.066 nan 8.270 nan 0.000 0.568 81 D N 0.693 121.103 120.400 0.016 0.000 2.947 81 D HA -0.190 4.449 4.640 -0.001 0.000 0.224 81 D C -0.325 175.982 176.300 0.012 0.000 1.132 81 D CA 0.921 54.931 54.000 0.016 0.000 0.801 81 D CB -0.910 39.898 40.800 0.013 0.000 1.097 81 D HN 0.490 nan 8.370 nan 0.000 0.431 82 E N 1.119 121.323 120.200 0.007 0.000 2.392 82 E HA 0.189 4.539 4.350 -0.001 0.000 0.264 82 E C 0.643 177.245 176.600 0.004 0.000 1.024 82 E CA 0.028 56.428 56.400 0.001 0.000 0.903 82 E CB 0.697 30.392 29.700 -0.009 0.000 0.963 82 E HN 0.247 nan 8.360 nan 0.000 0.432 83 T N 1.579 116.135 114.554 0.004 0.000 2.900 83 T HA 0.061 4.410 4.350 -0.001 0.000 0.307 83 T C 1.581 176.287 174.700 0.009 0.000 1.065 83 T CA -0.524 61.584 62.100 0.014 0.000 1.105 83 T CB 0.534 69.409 68.868 0.012 0.000 0.979 83 T HN 0.540 nan 8.240 nan 0.000 0.544 84 L N 0.589 121.833 121.223 0.035 0.000 2.261 84 L HA -0.143 4.196 4.340 -0.001 0.000 0.216 84 L C 2.812 179.684 176.870 0.004 0.000 1.114 84 L CA 1.231 56.092 54.840 0.034 0.000 0.777 84 L CB -0.706 41.435 42.059 0.137 0.000 0.910 84 L HN 0.699 nan 8.230 nan 0.000 0.440 85 Q N -0.471 119.334 119.800 0.009 0.000 2.165 85 Q HA -0.096 4.244 4.340 -0.001 0.000 0.197 85 Q C 1.888 177.878 176.000 -0.017 0.000 0.952 85 Q CA 0.858 56.661 55.803 -0.000 0.000 0.848 85 Q CB -0.002 28.740 28.738 0.006 0.000 0.931 85 Q HN 0.288 nan 8.270 nan 0.000 0.470 86 D N -0.088 120.301 120.400 -0.018 0.000 2.104 86 D HA -0.149 4.491 4.640 -0.001 0.000 0.194 86 D C 1.705 177.978 176.300 -0.045 0.000 0.994 86 D CA 1.752 55.735 54.000 -0.028 0.000 0.830 86 D CB -0.320 40.468 40.800 -0.020 0.000 0.959 86 D HN 0.217 nan 8.370 nan 0.000 0.452 87 T N 0.597 115.119 114.554 -0.053 0.000 2.720 87 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 87 T C 1.946 176.593 174.700 -0.089 0.000 1.037 87 T CA 1.713 63.764 62.100 -0.080 0.000 1.144 87 T CB -0.252 68.541 68.868 -0.124 0.000 0.864 87 T HN 0.229 nan 8.240 nan 0.000 0.444 88 A N 1.180 123.954 122.820 -0.076 0.000 1.970 88 A HA 0.030 4.349 4.320 -0.001 0.000 0.216 88 A C 2.233 179.783 177.584 -0.056 0.000 1.170 88 A CA 1.065 53.064 52.037 -0.064 0.000 0.645 88 A CB -0.257 18.723 19.000 -0.034 0.000 0.816 88 A HN 0.431 nan 8.150 nan 0.000 0.447 89 K N -0.389 119.977 120.400 -0.056 0.000 2.103 89 K HA -0.005 4.314 4.320 -0.001 0.000 0.204 89 K C 1.825 178.356 176.600 -0.115 0.000 1.052 89 K CA 1.170 57.417 56.287 -0.066 0.000 0.945 89 K CB -0.222 32.247 32.500 -0.052 0.000 0.722 89 K HN 0.277 nan 8.250 nan 0.000 0.443 90 V N 2.006 121.844 119.914 -0.126 0.000 2.270 90 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 90 V C 2.196 178.112 176.094 -0.297 0.000 1.043 90 V CA 1.588 63.761 62.300 -0.211 0.000 1.014 90 V CB -0.397 31.351 31.823 -0.125 0.000 0.645 90 V HN 0.284 nan 8.190 nan 0.000 0.447 91 L N -0.041 121.101 121.223 -0.135 0.000 2.127 91 L HA -0.181 4.158 4.340 -0.001 0.000 0.211 91 L C 2.512 179.334 176.870 -0.079 0.000 1.089 91 L CA 1.566 56.372 54.840 -0.056 0.000 0.757 91 L CB -0.733 41.307 42.059 -0.032 0.000 0.899 91 L HN 0.322 nan 8.230 nan 0.000 0.434 92 S N -0.584 115.056 115.700 -0.100 0.000 2.469 92 S HA -0.085 4.384 4.470 -0.001 0.000 0.238 92 S C 1.908 176.442 174.600 -0.110 0.000 0.998 92 S CA 0.825 58.981 58.200 -0.073 0.000 0.957 92 S CB -0.144 63.025 63.200 -0.052 0.000 0.764 92 S HN 0.343 nan 8.310 nan 0.000 0.514 93 R N -0.311 120.045 120.500 -0.240 0.000 2.246 93 R HA 0.182 4.521 4.340 -0.001 0.000 0.199 93 R C 0.875 177.061 176.300 -0.190 0.000 0.984 93 R CA 0.694 56.627 56.100 -0.279 0.000 1.015 93 R CB -0.402 29.626 30.300 -0.452 0.000 0.930 93 R HN 0.479 nan 8.270 nan 0.000 0.475 94 Y N -0.814 119.481 120.300 -0.008 0.000 2.539 94 Y HA 0.163 4.712 4.550 -0.002 0.000 0.284 94 Y C 1.220 177.122 175.900 0.002 0.000 1.134 94 Y CA -0.776 57.321 58.100 -0.005 0.000 1.251 94 Y CB -0.092 38.363 38.460 -0.008 0.000 1.260 94 Y HN -0.238 nan 8.280 nan 0.000 0.528 95 V N -2.348 117.658 119.914 0.154 0.000 3.103 95 V HA 0.543 4.662 4.120 -0.001 0.000 0.318 95 V C -0.217 175.909 176.094 0.055 0.000 1.114 95 V CA -0.702 61.655 62.300 0.096 0.000 1.020 95 V CB 2.090 33.960 31.823 0.078 0.000 1.085 95 V HN -0.100 nan 8.190 nan 0.000 0.446 96 D N 0.963 121.392 120.400 0.049 0.000 2.369 96 D HA 0.638 5.277 4.640 -0.001 0.000 0.211 96 D C 0.369 176.690 176.300 0.035 0.000 1.077 96 D CA 1.319 55.341 54.000 0.036 0.000 0.842 96 D CB 0.984 41.806 40.800 0.036 0.000 0.947 96 D HN 1.101 nan 8.370 nan 0.000 0.509 97 A N -0.033 122.810 122.820 0.038 0.000 2.599 97 A HA 0.619 4.938 4.320 -0.001 0.000 0.294 97 A C -1.666 175.929 177.584 0.019 0.000 1.055 97 A CA -0.625 51.437 52.037 0.042 0.000 0.683 97 A CB 0.870 19.900 19.000 0.050 0.000 1.278 97 A HN 0.016 nan 8.150 nan 0.000 0.412 98 I N 1.673 122.257 120.570 0.024 0.000 2.410 98 I HA 0.439 4.609 4.170 -0.001 0.000 0.286 98 I C -0.826 175.273 176.117 -0.031 0.000 1.009 98 I CA -0.855 60.434 61.300 -0.018 0.000 1.111 98 I CB 1.899 39.895 38.000 -0.007 0.000 1.262 98 I HN 0.352 nan 8.210 nan 0.000 0.443 99 V N 5.877 125.709 119.914 -0.137 0.000 2.398 99 V HA 0.408 4.527 4.120 -0.001 0.000 0.286 99 V C -1.039 174.961 176.094 -0.156 0.000 1.026 99 V CA -0.461 61.691 62.300 -0.245 0.000 0.868 99 V CB 1.725 33.161 31.823 -0.644 0.000 0.982 99 V HN 0.622 nan 8.190 nan 0.000 0.443 100 W N 6.061 127.187 121.300 -0.289 0.000 2.900 100 W HA 0.565 5.224 4.660 -0.002 0.000 0.336 100 W C -0.494 175.874 176.519 -0.253 0.000 1.064 100 W CA -1.518 55.664 57.345 -0.271 0.000 1.237 100 W CB 1.648 31.022 29.460 -0.143 0.000 1.391 100 W HN 0.559 nan 8.180 nan 0.000 0.468 101 R N 4.362 124.812 120.500 -0.083 0.000 2.229 101 R HA 0.612 4.951 4.340 -0.001 0.000 0.332 101 R C -0.593 175.516 176.300 -0.319 0.000 0.989 101 R CA 0.268 56.243 56.100 -0.208 0.000 0.842 101 R CB 1.478 31.702 30.300 -0.126 0.000 1.119 101 R HN 0.531 nan 8.270 nan 0.000 0.456 102 T N 2.213 116.455 114.554 -0.519 0.000 2.618 102 T HA 0.426 4.775 4.350 -0.001 0.000 0.286 102 T C -0.288 174.129 174.700 -0.471 0.000 1.027 102 T CA -0.564 61.175 62.100 -0.602 0.000 1.063 102 T CB 0.573 68.648 68.868 -1.321 0.000 1.440 102 T HN 0.358 nan 8.240 nan 0.000 0.505 103 F N 0.862 120.634 119.950 -0.295 0.000 2.383 103 F HA 0.534 5.061 4.527 -0.001 0.000 0.241 103 F C 1.920 177.603 175.800 -0.195 0.000 1.184 103 F CA 0.440 58.332 58.000 -0.181 0.000 0.992 103 F CB -0.720 38.214 39.000 -0.110 0.000 1.036 103 F HN 0.626 nan 8.300 nan 0.000 0.605 104 G N -0.101 108.739 108.800 0.068 0.000 2.406 104 G HA2 0.173 4.132 3.960 -0.001 0.000 0.251 104 G HA3 0.173 4.132 3.960 -0.001 0.000 0.251 104 G C 0.337 175.187 174.900 -0.084 0.000 1.271 104 G CA -0.281 44.808 45.100 -0.019 0.000 0.859 104 G HN 0.357 nan 8.290 nan 0.000 0.540 105 Q N 0.799 120.563 119.800 -0.061 0.000 2.242 105 Q HA -0.230 4.109 4.340 -0.001 0.000 0.211 105 Q C 2.514 178.493 176.000 -0.036 0.000 0.992 105 Q CA 2.411 58.194 55.803 -0.032 0.000 0.889 105 Q CB 0.025 28.793 28.738 0.051 0.000 0.913 105 Q HN 0.831 nan 8.270 nan 0.000 0.422 106 E N 0.137 120.321 120.200 -0.027 0.000 2.118 106 E HA -0.259 4.090 4.350 -0.001 0.000 0.195 106 E C 1.808 178.403 176.600 -0.008 0.000 0.992 106 E CA 1.470 57.864 56.400 -0.011 0.000 0.804 106 E CB -0.471 29.227 29.700 -0.003 0.000 0.741 106 E HN 0.460 nan 8.360 nan 0.000 0.458 107 R N 0.654 121.127 120.500 -0.044 0.000 2.096 107 R HA -0.068 4.272 4.340 -0.001 0.000 0.240 107 R C 2.850 179.164 176.300 0.022 0.000 1.139 107 R CA 1.829 57.909 56.100 -0.033 0.000 0.952 107 R CB -0.614 29.551 30.300 -0.225 0.000 0.854 107 R HN 0.189 nan 8.270 nan 0.000 0.436 108 L N 0.758 121.916 121.223 -0.108 0.000 1.989 108 L HA -0.240 4.099 4.340 -0.001 0.000 0.211 108 L C 1.961 178.849 176.870 0.031 0.000 1.071 108 L CA 1.305 56.150 54.840 0.008 0.000 0.749 108 L CB -0.639 41.391 42.059 -0.049 0.000 0.890 108 L HN 0.208 nan 8.230 nan 0.000 0.431 109 D N 0.360 120.757 120.400 -0.004 0.000 2.133 109 D HA -0.211 4.428 4.640 -0.001 0.000 0.195 109 D C 2.222 178.520 176.300 -0.003 0.000 0.997 109 D CA 1.639 55.627 54.000 -0.019 0.000 0.840 109 D CB -0.157 40.637 40.800 -0.010 0.000 0.947 109 D HN 0.375 nan 8.370 nan 0.000 0.452 110 A N 0.937 123.779 122.820 0.038 0.000 1.908 110 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 110 A C 2.309 179.924 177.584 0.051 0.000 1.181 110 A CA 1.512 53.579 52.037 0.050 0.000 0.627 110 A CB -0.521 18.527 19.000 0.080 0.000 0.818 110 A HN 0.149 nan 8.150 nan 0.000 0.445 111 M N -1.010 118.648 119.600 0.098 0.000 2.156 111 M HA -0.078 4.401 4.480 -0.001 0.000 0.264 111 M C 2.548 178.840 176.300 -0.013 0.000 1.067 111 M CA 1.254 56.597 55.300 0.071 0.000 1.131 111 M CB -0.457 32.233 32.600 0.150 0.000 1.368 111 M HN 0.486 nan 8.290 nan 0.000 0.416 112 A N 0.455 123.219 122.820 -0.093 0.000 2.024 112 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 112 A C 2.201 179.651 177.584 -0.222 0.000 1.164 112 A CA 2.048 53.871 52.037 -0.356 0.000 0.643 112 A CB -0.821 17.869 19.000 -0.516 0.000 0.806 112 A HN 0.614 nan 8.150 nan 0.000 0.451 113 S N -0.781 114.867 115.700 -0.086 0.000 2.522 113 S HA 0.033 4.503 4.470 -0.001 0.000 0.227 113 S C 1.252 175.855 174.600 0.004 0.000 0.986 113 S CA 1.218 59.401 58.200 -0.028 0.000 0.929 113 S CB -0.282 62.911 63.200 -0.011 0.000 0.769 113 S HN 1.202 nan 8.310 nan 0.000 0.529 114 V N -3.388 116.530 119.914 0.007 0.000 3.426 114 V HA 0.671 4.790 4.120 -0.001 0.000 0.279 114 V C 0.679 176.791 176.094 0.029 0.000 1.544 114 V CA -0.187 62.123 62.300 0.018 0.000 1.017 114 V CB -0.566 31.260 31.823 0.006 0.000 0.821 114 V HN 0.506 nan 8.190 nan 0.000 0.432 115 A N 1.911 124.758 122.820 0.045 0.000 2.498 115 A HA 0.480 4.799 4.320 -0.001 0.000 0.239 115 A C 1.121 178.764 177.584 0.099 0.000 1.068 115 A CA 0.851 52.929 52.037 0.069 0.000 0.766 115 A CB 0.129 19.192 19.000 0.105 0.000 1.003 115 A HN 1.037 nan 8.150 nan 0.000 0.497 116 T N -1.029 113.559 114.554 0.056 0.000 3.214 116 T HA 0.438 4.787 4.350 -0.001 0.000 0.264 116 T C 0.071 174.788 174.700 0.029 0.000 1.012 116 T CA 0.321 62.444 62.100 0.039 0.000 0.901 116 T CB -1.454 67.419 68.868 0.008 0.000 1.070 116 T HN 1.656 nan 8.240 nan 0.000 0.561 117 V N -3.838 116.113 119.914 0.062 0.000 3.147 117 V HA 0.725 4.845 4.120 -0.001 0.000 0.306 117 V C -3.357 172.785 176.094 0.079 0.000 1.209 117 V CA -3.256 59.067 62.300 0.037 0.000 1.023 117 V CB 1.626 33.470 31.823 0.035 0.000 1.059 117 V HN -0.177 nan 8.190 nan 0.000 0.435 118 P HA 0.180 nan 4.420 nan 0.000 0.262 118 P C -0.465 176.995 177.300 0.265 0.000 1.182 118 P CA 0.337 63.488 63.100 0.085 0.000 0.761 118 P CB 0.502 32.239 31.700 0.061 0.000 0.795 119 V N 5.874 126.110 119.914 0.538 0.000 2.481 119 V HA 0.368 4.487 4.120 -0.001 0.000 0.286 119 V C 0.539 176.797 176.094 0.274 0.000 1.042 119 V CA -0.279 62.195 62.300 0.290 0.000 0.928 119 V CB 1.107 33.026 31.823 0.160 0.000 0.986 119 V HN 0.369 nan 8.190 nan 0.000 0.462 120 I N 3.747 124.435 120.570 0.195 0.000 2.465 120 I HA 0.366 4.535 4.170 -0.001 0.000 0.291 120 I C -0.152 176.061 176.117 0.160 0.000 1.014 120 I CA -0.590 60.848 61.300 0.230 0.000 1.093 120 I CB 1.943 40.065 38.000 0.204 0.000 1.267 120 I HN 0.516 nan 8.210 nan 0.000 0.431 121 N N 4.811 123.619 118.700 0.180 0.000 2.401 121 N HA 0.260 4.999 4.740 -0.001 0.000 0.255 121 N C 0.318 175.932 175.510 0.173 0.000 1.110 121 N CA 0.005 53.117 53.050 0.103 0.000 0.949 121 N CB 1.595 40.107 38.487 0.042 0.000 1.110 121 N HN 0.756 nan 8.380 nan 0.000 0.490 122 A N 3.811 126.680 122.820 0.082 0.000 2.308 122 A HA 0.356 4.675 4.320 -0.001 0.000 0.217 122 A C 0.327 177.960 177.584 0.081 0.000 1.216 122 A CA -0.108 52.029 52.037 0.167 0.000 0.864 122 A CB -0.344 18.642 19.000 -0.023 0.000 0.902 122 A HN 0.744 nan 8.150 nan 0.000 0.499 123 L N -1.106 120.083 121.223 -0.058 0.000 5.572 123 L HA 0.184 4.523 4.340 -0.001 0.000 0.235 123 L C -0.819 175.917 176.870 -0.224 0.000 1.147 123 L CA 0.211 54.890 54.840 -0.268 0.000 0.755 123 L CB -0.199 41.521 42.059 -0.565 0.000 1.457 123 L HN 0.320 nan 8.230 nan 0.000 0.229 124 S N 1.543 117.144 115.700 -0.166 0.000 2.751 124 S HA 0.597 5.067 4.470 -0.001 0.000 0.310 124 S C 0.309 174.798 174.600 -0.184 0.000 1.128 124 S CA -0.259 57.824 58.200 -0.195 0.000 0.931 124 S CB 1.787 64.913 63.200 -0.122 0.000 1.177 124 S HN 0.685 nan 8.310 nan 0.000 0.530 125 D N 1.153 121.450 120.400 -0.173 0.000 2.190 125 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 125 D C 1.643 177.841 176.300 -0.170 0.000 0.992 125 D CA 1.669 55.586 54.000 -0.138 0.000 0.854 125 D CB 0.007 40.771 40.800 -0.060 0.000 0.936 125 D HN 0.802 nan 8.370 nan 0.000 0.462 126 E N -0.940 119.129 120.200 -0.218 0.000 2.447 126 E HA 0.047 4.396 4.350 -0.001 0.000 0.204 126 E C 0.134 176.318 176.600 -0.694 0.000 0.977 126 E CA 0.138 56.291 56.400 -0.412 0.000 0.950 126 E CB 0.282 29.697 29.700 -0.475 0.000 0.975 126 E HN 0.177 nan 8.360 nan 0.000 0.496 127 F N -0.020 119.934 119.950 0.007 0.000 2.626 127 F HA 0.434 4.960 4.527 -0.002 0.000 0.311 127 F C -0.191 175.633 175.800 0.040 0.000 1.088 127 F CA -1.182 56.827 58.000 0.015 0.000 0.949 127 F CB 1.476 40.456 39.000 -0.032 0.000 1.322 127 F HN -0.106 nan 8.300 nan 0.000 0.461 128 H N 2.982 122.149 119.070 0.161 0.000 2.439 128 H HA 0.355 4.911 4.556 -0.001 0.000 0.228 128 H C -2.363 173.031 175.328 0.110 0.000 1.423 128 H CA -2.920 53.189 56.048 0.102 0.000 1.386 128 H CB 0.987 30.786 29.762 0.061 0.000 1.641 128 H HN 0.166 nan 8.280 nan 0.000 0.508 129 P HA -0.078 nan 4.420 nan 0.000 0.222 129 P C 1.286 178.764 177.300 0.297 0.000 1.153 129 P CA 0.565 63.735 63.100 0.117 0.000 0.798 129 P CB 0.317 31.846 31.700 -0.286 0.000 0.796 130 C N -0.388 119.137 119.300 0.375 0.000 2.422 130 C HA -0.084 4.375 4.460 -0.001 0.000 0.279 130 C C 2.961 177.957 174.990 0.009 0.000 1.305 130 C CA 1.015 60.191 59.018 0.264 0.000 1.757 130 C CB -1.836 26.098 27.740 0.323 0.000 1.962 130 C HN 0.244 nan 8.230 nan 0.000 0.499 131 Q N 1.079 120.745 119.800 -0.223 0.000 2.079 131 Q HA -0.111 4.228 4.340 -0.001 0.000 0.200 131 Q C 2.016 177.928 176.000 -0.148 0.000 0.974 131 Q CA 1.911 57.510 55.803 -0.340 0.000 0.840 131 Q CB -0.317 27.954 28.738 -0.778 0.000 0.898 131 Q HN 0.458 nan 8.270 nan 0.000 0.430 132 V N 0.457 120.321 119.914 -0.083 0.000 2.548 132 V HA -0.180 3.939 4.120 -0.001 0.000 0.249 132 V C 2.214 178.305 176.094 -0.004 0.000 1.055 132 V CA 1.184 63.467 62.300 -0.027 0.000 1.065 132 V CB -0.497 31.325 31.823 -0.001 0.000 0.681 132 V HN 0.380 nan 8.190 nan 0.000 0.462 133 L N 0.255 121.490 121.223 0.021 0.000 2.012 133 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 133 L C 2.762 179.613 176.870 -0.032 0.000 1.073 133 L CA 1.855 56.688 54.840 -0.010 0.000 0.748 133 L CB -0.865 41.172 42.059 -0.036 0.000 0.891 133 L HN 0.387 nan 8.230 nan 0.000 0.431 134 A N -0.193 122.603 122.820 -0.040 0.000 1.898 134 A HA -0.220 4.099 4.320 -0.001 0.000 0.216 134 A C 1.885 179.455 177.584 -0.024 0.000 1.181 134 A CA 1.856 53.871 52.037 -0.036 0.000 0.620 134 A CB -0.524 18.444 19.000 -0.053 0.000 0.819 134 A HN 0.360 nan 8.150 nan 0.000 0.442 135 D N 0.168 120.550 120.400 -0.029 0.000 2.133 135 D HA -0.157 4.482 4.640 -0.001 0.000 0.195 135 D C 1.855 178.150 176.300 -0.009 0.000 0.997 135 D CA 1.248 55.238 54.000 -0.016 0.000 0.840 135 D CB -0.332 40.460 40.800 -0.013 0.000 0.947 135 D HN 0.478 nan 8.370 nan 0.000 0.452 136 L N 0.174 121.390 121.223 -0.013 0.000 2.131 136 L HA -0.096 4.244 4.340 -0.001 0.000 0.206 136 L C 2.581 179.442 176.870 -0.014 0.000 1.087 136 L CA 0.654 55.486 54.840 -0.013 0.000 0.767 136 L CB -0.349 41.697 42.059 -0.021 0.000 0.917 136 L HN 0.021 nan 8.230 nan 0.000 0.441 137 Q N -0.276 119.515 119.800 -0.015 0.000 2.124 137 Q HA -0.253 4.086 4.340 -0.001 0.000 0.202 137 Q C 2.187 178.187 176.000 0.001 0.000 0.977 137 Q CA 2.274 58.071 55.803 -0.009 0.000 0.850 137 Q CB -0.074 28.664 28.738 -0.001 0.000 0.901 137 Q HN 0.421 nan 8.270 nan 0.000 0.429 138 T N -0.250 114.307 114.554 0.005 0.000 2.777 138 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 138 T C 1.811 176.514 174.700 0.006 0.000 1.040 138 T CA 1.368 63.474 62.100 0.009 0.000 1.141 138 T CB -0.274 68.601 68.868 0.011 0.000 0.868 138 T HN 0.376 nan 8.240 nan 0.000 0.444 139 I N 1.767 122.339 120.570 0.004 0.000 2.163 139 I HA -0.108 4.061 4.170 -0.001 0.000 0.243 139 I C 3.083 179.202 176.117 0.003 0.000 1.085 139 I CA 1.366 62.670 61.300 0.006 0.000 1.347 139 I CB -0.587 37.417 38.000 0.007 0.000 1.044 139 I HN 0.353 nan 8.210 nan 0.000 0.408 140 A N 1.079 123.898 122.820 -0.002 0.000 1.877 140 A HA -0.247 4.072 4.320 -0.001 0.000 0.216 140 A C 2.306 179.888 177.584 -0.003 0.000 1.186 140 A CA 1.935 53.969 52.037 -0.005 0.000 0.620 140 A CB -0.796 18.196 19.000 -0.012 0.000 0.822 140 A HN 0.644 nan 8.150 nan 0.000 0.443 141 E N -0.344 119.855 120.200 -0.002 0.000 2.204 141 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 141 E C 1.999 178.600 176.600 0.002 0.000 0.989 141 E CA 1.157 57.556 56.400 -0.002 0.000 0.824 141 E CB -0.247 29.451 29.700 -0.002 0.000 0.756 141 E HN 0.614 nan 8.360 nan 0.000 0.477 142 R N 0.419 120.922 120.500 0.006 0.000 2.112 142 R HA 0.120 4.459 4.340 -0.001 0.000 0.216 142 R C 2.013 178.318 176.300 0.008 0.000 1.080 142 R CA 1.095 57.200 56.100 0.008 0.000 0.996 142 R CB 0.218 30.524 30.300 0.010 0.000 0.902 142 R HN 0.061 nan 8.270 nan 0.000 0.449 143 K N -0.804 119.601 120.400 0.008 0.000 2.367 143 K HA 0.220 4.539 4.320 -0.001 0.000 0.195 143 K C 0.737 177.341 176.600 0.007 0.000 1.060 143 K CA 0.495 56.787 56.287 0.009 0.000 1.022 143 K CB 1.444 33.952 32.500 0.013 0.000 0.894 143 K HN 0.276 nan 8.250 nan 0.000 0.540 144 G N 1.808 110.610 108.800 0.003 0.000 2.545 144 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.240 144 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.240 144 G C -0.386 174.513 174.900 -0.002 0.000 1.172 144 G CA -0.395 44.706 45.100 0.001 0.000 0.949 144 G HN 0.371 nan 8.290 nan 0.000 0.574 145 A N -0.191 122.629 122.820 -0.001 0.000 2.567 145 A HA 0.479 4.799 4.320 -0.001 0.000 0.240 145 A C 1.484 179.065 177.584 -0.005 0.000 1.053 145 A CA 0.914 52.949 52.037 -0.004 0.000 0.755 145 A CB 0.263 19.263 19.000 -0.001 0.000 0.978 145 A HN 1.342 nan 8.150 nan 0.000 0.507 146 L N 2.107 123.322 121.223 -0.013 0.000 2.162 146 L HA 0.087 4.426 4.340 -0.001 0.000 0.205 146 L C 1.780 178.633 176.870 -0.028 0.000 1.086 146 L CA 1.176 56.005 54.840 -0.018 0.000 0.778 146 L CB -1.038 41.006 42.059 -0.026 0.000 0.928 146 L HN 0.805 nan 8.230 nan 0.000 0.446 147 R N 0.004 120.484 120.500 -0.033 0.000 2.486 147 R HA 0.186 4.525 4.340 -0.001 0.000 0.303 147 R C 1.039 177.318 176.300 -0.036 0.000 0.958 147 R CA 1.022 57.093 56.100 -0.049 0.000 1.077 147 R CB -0.224 30.056 30.300 -0.034 0.000 0.921 147 R HN 0.473 nan 8.270 nan 0.000 0.406 148 G N 3.384 112.131 108.800 -0.089 0.000 2.143 148 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.249 148 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.249 148 G C 0.090 175.055 174.900 0.108 0.000 0.981 148 G CA 0.028 45.132 45.100 0.007 0.000 0.665 148 G HN 0.488 nan 8.290 nan 0.000 0.528 149 L N -0.590 120.662 121.223 0.047 0.000 2.439 149 L HA 0.678 5.017 4.340 -0.001 0.000 0.261 149 L C 1.013 177.964 176.870 0.135 0.000 1.153 149 L CA -0.775 54.114 54.840 0.082 0.000 0.808 149 L CB 0.641 42.725 42.059 0.042 0.000 1.126 149 L HN 0.071 nan 8.230 nan 0.000 0.460 150 R N 1.738 122.316 120.500 0.130 0.000 2.338 150 R HA 0.617 4.956 4.340 -0.001 0.000 0.317 150 R C -1.096 175.263 176.300 0.099 0.000 0.968 150 R CA -0.284 55.896 56.100 0.134 0.000 0.849 150 R CB 1.391 31.757 30.300 0.109 0.000 1.128 150 R HN 0.413 nan 8.270 nan 0.000 0.448 151 L N 1.418 122.696 121.223 0.092 0.000 2.362 151 L HA 0.594 4.933 4.340 -0.001 0.000 0.275 151 L C -1.062 175.854 176.870 0.077 0.000 0.998 151 L CA -0.222 54.670 54.840 0.087 0.000 0.820 151 L CB 1.984 44.085 42.059 0.069 0.000 1.270 151 L HN 0.594 nan 8.230 nan 0.000 0.415 152 S N 3.526 119.283 115.700 0.094 0.000 2.502 152 S HA 0.430 4.899 4.470 -0.001 0.000 0.304 152 S C -1.307 173.274 174.600 -0.031 0.000 1.097 152 S CA -0.360 57.816 58.200 -0.040 0.000 1.045 152 S CB 1.306 64.434 63.200 -0.121 0.000 1.019 152 S HN 0.526 nan 8.310 nan 0.000 0.481 153 Y N 2.861 122.998 120.300 -0.271 0.000 2.361 153 Y HA 0.697 5.246 4.550 -0.002 0.000 0.332 153 Y C -1.568 174.110 175.900 -0.370 0.000 1.101 153 Y CA -1.056 56.954 58.100 -0.150 0.000 1.137 153 Y CB 0.594 39.005 38.460 -0.082 0.000 1.207 153 Y HN 0.556 nan 8.280 nan 0.000 0.463 154 F N 3.964 123.487 119.950 -0.712 0.000 2.532 154 F HA 0.726 5.251 4.527 -0.002 0.000 0.321 154 F C 0.692 176.121 175.800 -0.617 0.000 1.089 154 F CA 0.046 57.818 58.000 -0.380 0.000 0.926 154 F CB 1.951 40.903 39.000 -0.080 0.000 1.168 154 F HN 0.814 nan 8.300 nan 0.000 0.459 155 G N 1.868 110.558 108.800 -0.183 0.000 2.637 155 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.211 155 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.211 155 G C -1.250 173.519 174.900 -0.218 0.000 1.213 155 G CA -0.637 44.324 45.100 -0.231 0.000 1.207 155 G HN 0.640 nan 8.290 nan 0.000 0.559 156 D N 2.268 122.508 120.400 -0.267 0.000 2.374 156 D HA 0.487 5.126 4.640 -0.001 0.000 0.240 156 D C 1.499 177.921 176.300 0.203 0.000 1.229 156 D CA 0.826 54.801 54.000 -0.040 0.000 0.895 156 D CB 0.454 41.140 40.800 -0.190 0.000 1.046 156 D HN 0.820 nan 8.370 nan 0.000 0.498 157 G N 2.506 111.430 108.800 0.208 0.000 2.920 157 G HA2 0.078 4.037 3.960 -0.001 0.000 0.208 157 G HA3 0.078 4.037 3.960 -0.001 0.000 0.208 157 G C 1.019 175.926 174.900 0.012 0.000 1.159 157 G CA 0.432 45.616 45.100 0.139 0.000 0.784 157 G HN 0.529 nan 8.290 nan 0.000 0.535 158 A N 0.451 123.281 122.820 0.016 0.000 2.348 158 A HA 0.275 4.594 4.320 -0.001 0.000 0.224 158 A C 1.150 178.505 177.584 -0.381 0.000 1.227 158 A CA 0.046 52.020 52.037 -0.106 0.000 0.885 158 A CB -0.153 18.875 19.000 0.047 0.000 0.933 158 A HN 0.466 nan 8.150 nan 0.000 0.506 159 N N 0.263 118.766 118.700 -0.328 0.000 2.405 159 N HA 0.072 4.811 4.740 -0.001 0.000 0.269 159 N C 0.411 175.619 175.510 -0.504 0.000 1.249 159 N CA 0.091 52.948 53.050 -0.322 0.000 0.974 159 N CB -0.092 38.315 38.487 -0.133 0.000 1.204 159 N HN 0.116 nan 8.380 nan 0.000 0.565 160 N N -0.448 118.073 118.700 -0.298 0.000 2.223 160 N HA -0.159 4.580 4.740 -0.001 0.000 0.185 160 N C 1.083 176.527 175.510 -0.111 0.000 1.016 160 N CA 1.512 54.442 53.050 -0.200 0.000 0.863 160 N CB -0.328 38.107 38.487 -0.087 0.000 0.983 160 N HN 0.408 nan 8.380 nan 0.000 0.429 161 M N 0.414 119.920 119.600 -0.155 0.000 2.193 161 M HA 0.228 4.707 4.480 -0.001 0.000 0.265 161 M C 2.211 178.255 176.300 -0.426 0.000 1.071 161 M CA 1.044 56.237 55.300 -0.179 0.000 1.140 161 M CB -1.279 31.254 32.600 -0.111 0.000 1.369 161 M HN 0.331 nan 8.290 nan 0.000 0.423 162 A N 0.014 122.404 122.820 -0.716 0.000 1.859 162 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 162 A C 1.953 179.394 177.584 -0.238 0.000 1.198 162 A CA 2.003 53.581 52.037 -0.764 0.000 0.629 162 A CB -1.164 17.495 19.000 -0.569 0.000 0.830 162 A HN 0.466 nan 8.150 nan 0.000 0.446 163 H N -0.213 118.741 119.070 -0.194 0.000 2.289 163 H HA -0.079 4.476 4.556 -0.002 0.000 0.296 163 H C 2.574 177.945 175.328 0.071 0.000 1.091 163 H CA 1.670 57.686 56.048 -0.054 0.000 1.274 163 H CB -0.754 28.924 29.762 -0.141 0.000 1.364 163 H HN 0.449 nan 8.280 nan 0.000 0.490 164 S N -0.084 115.741 115.700 0.209 0.000 2.406 164 S HA 0.005 4.474 4.470 -0.001 0.000 0.228 164 S C 2.407 177.029 174.600 0.037 0.000 1.020 164 S CA 0.281 58.576 58.200 0.158 0.000 0.965 164 S CB -0.081 63.209 63.200 0.149 0.000 0.798 164 S HN 0.195 nan 8.310 nan 0.000 0.488 165 L N 1.008 122.212 121.223 -0.032 0.000 2.046 165 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 165 L C 2.179 179.039 176.870 -0.017 0.000 1.077 165 L CA 0.992 55.807 54.840 -0.042 0.000 0.747 165 L CB -0.590 41.416 42.059 -0.089 0.000 0.896 165 L HN 0.293 nan 8.230 nan 0.000 0.432 166 L N -0.577 120.640 121.223 -0.011 0.000 1.956 166 L HA -0.302 4.037 4.340 -0.001 0.000 0.216 166 L C 2.539 179.413 176.870 0.007 0.000 1.073 166 L CA 1.609 56.455 54.840 0.009 0.000 0.762 166 L CB -0.602 41.474 42.059 0.028 0.000 0.889 166 L HN 0.243 nan 8.230 nan 0.000 0.433 167 L N -0.802 120.432 121.223 0.018 0.000 2.017 167 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 167 L C 2.615 179.466 176.870 -0.032 0.000 1.073 167 L CA 1.602 56.431 54.840 -0.018 0.000 0.745 167 L CB -1.168 40.860 42.059 -0.051 0.000 0.894 167 L HN 0.394 nan 8.230 nan 0.000 0.432 168 G N -0.744 108.043 108.800 -0.021 0.000 2.421 168 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.217 168 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.217 168 G C 1.544 176.433 174.900 -0.018 0.000 1.143 168 G CA 0.640 45.731 45.100 -0.015 0.000 0.784 168 G HN 0.483 nan 8.290 nan 0.000 0.541 169 G N 0.972 109.762 108.800 -0.016 0.000 2.433 169 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.216 169 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.216 169 G C 2.001 176.879 174.900 -0.037 0.000 1.186 169 G CA 2.192 47.280 45.100 -0.020 0.000 0.779 169 G HN 0.755 nan 8.290 nan 0.000 0.543 170 V N -1.001 118.892 119.914 -0.034 0.000 2.407 170 V HA -0.138 3.981 4.120 -0.001 0.000 0.248 170 V C 2.599 178.664 176.094 -0.049 0.000 1.055 170 V CA 2.680 64.952 62.300 -0.047 0.000 1.049 170 V CB -1.505 30.300 31.823 -0.030 0.000 0.662 170 V HN 0.268 nan 8.190 nan 0.000 0.455 171 T N 1.295 115.825 114.554 -0.040 0.000 2.822 171 T HA -0.095 4.254 4.350 -0.001 0.000 0.270 171 T C 1.761 176.435 174.700 -0.044 0.000 1.064 171 T CA 2.007 64.084 62.100 -0.039 0.000 1.131 171 T CB -0.507 68.341 68.868 -0.034 0.000 0.858 171 T HN 0.844 nan 8.240 nan 0.000 0.483 172 A N -0.042 122.749 122.820 -0.049 0.000 2.275 172 A HA 0.573 4.892 4.320 -0.001 0.000 0.212 172 A C 1.792 179.335 177.584 -0.068 0.000 1.201 172 A CA 0.621 52.626 52.037 -0.052 0.000 0.843 172 A CB -0.348 18.626 19.000 -0.044 0.000 0.873 172 A HN 0.701 nan 8.150 nan 0.000 0.492 173 G N -0.800 107.947 108.800 -0.089 0.000 2.131 173 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.223 173 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.223 173 G C -0.025 174.739 174.900 -0.227 0.000 0.990 173 G CA 0.177 45.198 45.100 -0.133 0.000 0.671 173 G HN 0.420 nan 8.290 nan 0.000 0.521 174 I N 0.938 121.397 120.570 -0.186 0.000 2.392 174 I HA 0.355 4.524 4.170 -0.001 0.000 0.295 174 I C 0.499 176.481 176.117 -0.225 0.000 0.985 174 I CA -1.176 60.008 61.300 -0.195 0.000 1.221 174 I CB 0.964 38.924 38.000 -0.066 0.000 1.366 174 I HN 0.129 nan 8.210 nan 0.000 0.467 175 H N 4.726 123.803 119.070 0.011 0.000 2.944 175 H HA 0.269 4.824 4.556 -0.001 0.000 0.278 175 H C -0.530 174.806 175.328 0.013 0.000 1.083 175 H CA -0.284 55.770 56.048 0.011 0.000 1.479 175 H CB 0.412 30.182 29.762 0.013 0.000 1.486 175 H HN 0.200 nan 8.280 nan 0.000 0.493 176 V N 4.173 124.144 119.914 0.095 0.000 2.472 176 V HA 0.306 4.425 4.120 -0.001 0.000 0.290 176 V C 0.362 176.487 176.094 0.051 0.000 1.037 176 V CA -0.575 61.761 62.300 0.059 0.000 0.908 176 V CB 1.901 33.742 31.823 0.029 0.000 0.985 176 V HN 0.803 nan 8.190 nan 0.000 0.454 177 T N 3.566 118.136 114.554 0.026 0.000 2.848 177 T HA 0.500 4.849 4.350 -0.001 0.000 0.285 177 T C -0.539 174.139 174.700 -0.036 0.000 0.995 177 T CA -0.391 61.705 62.100 -0.007 0.000 0.970 177 T CB 1.701 70.552 68.868 -0.029 0.000 0.976 177 T HN 0.324 nan 8.240 nan 0.000 0.441 178 V N 2.998 122.905 119.914 -0.012 0.000 2.350 178 V HA 0.634 4.753 4.120 -0.001 0.000 0.276 178 V C 0.328 176.398 176.094 -0.040 0.000 1.028 178 V CA -0.806 61.502 62.300 0.014 0.000 0.860 178 V CB 0.936 32.795 31.823 0.061 0.000 0.990 178 V HN 1.071 nan 8.190 nan 0.000 0.453 179 A N 4.861 127.586 122.820 -0.158 0.000 2.260 179 A HA 0.883 5.202 4.320 -0.001 0.000 0.312 179 A C 0.162 177.680 177.584 -0.110 0.000 1.321 179 A CA 0.006 52.021 52.037 -0.038 0.000 0.928 179 A CB 0.501 19.463 19.000 -0.062 0.000 1.158 179 A HN 1.302 nan 8.150 nan 0.000 0.542 180 A N 4.468 127.161 122.820 -0.212 0.000 2.572 180 A HA 0.922 5.242 4.320 -0.001 0.000 0.295 180 A C -3.102 174.210 177.584 -0.454 0.000 1.072 180 A CA -1.497 50.200 52.037 -0.567 0.000 0.691 180 A CB 1.435 20.359 19.000 -0.126 0.000 1.291 180 A HN 0.554 nan 8.150 nan 0.000 0.404 181 P HA 0.198 nan 4.420 nan 0.000 0.279 181 P C 0.259 177.593 177.300 0.056 0.000 1.282 181 P CA -0.031 63.032 63.100 -0.062 0.000 0.788 181 P CB 0.696 32.338 31.700 -0.098 0.000 1.139 182 E N -0.551 119.678 120.200 0.050 0.000 2.285 182 E HA -0.036 4.313 4.350 -0.001 0.000 0.194 182 E C 1.760 178.281 176.600 -0.131 0.000 0.997 182 E CA 0.982 57.373 56.400 -0.014 0.000 0.845 182 E CB -1.226 28.465 29.700 -0.014 0.000 0.782 182 E HN 0.529 nan 8.360 nan 0.000 0.491 183 G N -0.052 108.590 108.800 -0.263 0.000 2.848 183 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.208 183 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.208 183 G C -0.013 174.305 174.900 -0.969 0.000 1.152 183 G CA -0.031 44.595 45.100 -0.791 0.000 0.789 183 G HN 0.255 nan 8.290 nan 0.000 0.531 184 F N 0.245 120.160 119.950 -0.058 0.000 2.576 184 F HA 0.460 4.986 4.527 -0.001 0.000 0.365 184 F C -0.012 175.780 175.800 -0.014 0.000 1.506 184 F CA -0.809 57.184 58.000 -0.012 0.000 1.113 184 F CB 0.397 39.428 39.000 0.052 0.000 1.293 184 F HN -0.195 nan 8.300 nan 0.000 0.540 185 L N 1.031 122.294 121.223 0.066 0.000 2.334 185 L HA 0.641 4.980 4.340 -0.001 0.000 0.270 185 L C -2.187 174.730 176.870 0.079 0.000 1.018 185 L CA -2.290 52.586 54.840 0.060 0.000 0.811 185 L CB 1.169 43.243 42.059 0.026 0.000 1.271 185 L HN -0.098 nan 8.230 nan 0.000 0.443 186 P HA -0.079 nan 4.420 nan 0.000 0.267 186 P C -0.796 176.587 177.300 0.139 0.000 1.201 186 P CA -0.086 63.136 63.100 0.203 0.000 0.775 186 P CB 0.361 32.143 31.700 0.137 0.000 0.854 187 D N 2.754 123.249 120.400 0.158 0.000 2.458 187 D HA -0.014 4.625 4.640 -0.001 0.000 0.243 187 D C -1.360 174.898 176.300 -0.071 0.000 1.146 187 D CA -1.388 52.600 54.000 -0.019 0.000 0.877 187 D CB 0.641 41.372 40.800 -0.114 0.000 1.176 187 D HN 0.115 nan 8.370 nan 0.000 0.461 188 P HA -0.186 nan 4.420 nan 0.000 0.216 188 P C 1.437 178.708 177.300 -0.049 0.000 1.154 188 P CA 1.161 64.240 63.100 -0.036 0.000 0.865 188 P CB 0.126 31.809 31.700 -0.027 0.000 0.789 189 S N -1.277 114.386 115.700 -0.061 0.000 2.382 189 S HA -0.116 4.353 4.470 -0.001 0.000 0.228 189 S C 1.852 176.413 174.600 -0.066 0.000 1.027 189 S CA 1.330 59.497 58.200 -0.055 0.000 0.991 189 S CB -0.978 62.193 63.200 -0.048 0.000 0.823 189 S HN -0.116 nan 8.310 nan 0.000 0.469 190 V N 1.702 121.536 119.914 -0.135 0.000 2.407 190 V HA 0.020 4.139 4.120 -0.001 0.000 0.245 190 V C 2.678 178.723 176.094 -0.082 0.000 1.041 190 V CA 1.767 63.981 62.300 -0.145 0.000 1.040 190 V CB -0.704 30.836 31.823 -0.473 0.000 0.671 190 V HN 0.458 nan 8.190 nan 0.000 0.455 191 R N 0.289 120.744 120.500 -0.075 0.000 2.081 191 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 191 R C 2.275 178.563 176.300 -0.020 0.000 1.131 191 R CA 1.672 57.754 56.100 -0.029 0.000 0.960 191 R CB -0.370 29.920 30.300 -0.016 0.000 0.856 191 R HN 0.497 nan 8.270 nan 0.000 0.436 192 A N 0.539 123.344 122.820 -0.025 0.000 1.898 192 A HA -0.073 4.246 4.320 -0.001 0.000 0.216 192 A C 2.310 179.884 177.584 -0.016 0.000 1.181 192 A CA 1.561 53.588 52.037 -0.017 0.000 0.620 192 A CB -0.652 18.338 19.000 -0.017 0.000 0.819 192 A HN 0.510 nan 8.150 nan 0.000 0.442 193 A N -0.177 122.631 122.820 -0.020 0.000 1.933 193 A HA 0.190 4.509 4.320 -0.001 0.000 0.218 193 A C 2.472 180.044 177.584 -0.020 0.000 1.175 193 A CA 1.976 54.000 52.037 -0.021 0.000 0.628 193 A CB -0.903 18.083 19.000 -0.023 0.000 0.814 193 A HN 0.982 nan 8.150 nan 0.000 0.444 194 A N -0.219 122.592 122.820 -0.016 0.000 1.873 194 A HA -0.150 4.169 4.320 -0.001 0.000 0.215 194 A C 1.915 179.495 177.584 -0.006 0.000 1.186 194 A CA 1.663 53.694 52.037 -0.011 0.000 0.616 194 A CB -0.548 18.451 19.000 -0.002 0.000 0.823 194 A HN 0.593 nan 8.150 nan 0.000 0.442 195 E N -0.776 119.422 120.200 -0.003 0.000 2.085 195 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 195 E C 2.330 178.929 176.600 -0.001 0.000 0.994 195 E CA 1.097 57.498 56.400 0.002 0.000 0.801 195 E CB -0.150 29.552 29.700 0.004 0.000 0.743 195 E HN 0.511 nan 8.360 nan 0.000 0.453 196 R N 0.662 121.159 120.500 -0.005 0.000 2.080 196 R HA -0.189 4.150 4.340 -0.001 0.000 0.236 196 R C 2.401 178.696 176.300 -0.008 0.000 1.137 196 R CA 1.769 57.866 56.100 -0.006 0.000 0.943 196 R CB -0.081 30.214 30.300 -0.009 0.000 0.846 196 R HN -0.064 nan 8.270 nan 0.000 0.431 197 R N 0.532 121.024 120.500 -0.013 0.000 2.092 197 R HA -0.011 4.328 4.340 -0.001 0.000 0.231 197 R C 1.904 178.195 176.300 -0.014 0.000 1.119 197 R CA 1.751 57.841 56.100 -0.016 0.000 0.970 197 R CB -0.642 29.643 30.300 -0.025 0.000 0.864 197 R HN 0.313 nan 8.270 nan 0.000 0.440 198 A N 0.468 123.282 122.820 -0.011 0.000 1.940 198 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 198 A C 2.064 179.647 177.584 -0.002 0.000 1.176 198 A CA 1.595 53.627 52.037 -0.009 0.000 0.631 198 A CB -0.550 18.452 19.000 0.004 0.000 0.814 198 A HN 0.551 nan 8.150 nan 0.000 0.446 199 Q N -0.530 119.272 119.800 0.003 0.000 2.152 199 Q HA -0.210 4.130 4.340 -0.001 0.000 0.206 199 Q C 1.084 177.086 176.000 0.003 0.000 0.985 199 Q CA 1.602 57.409 55.803 0.006 0.000 0.863 199 Q CB -0.212 28.529 28.738 0.005 0.000 0.904 199 Q HN 0.645 nan 8.270 nan 0.000 0.422 200 D N -0.920 119.478 120.400 -0.002 0.000 2.347 200 D HA -0.056 4.583 4.640 -0.001 0.000 0.213 200 D C 1.579 177.874 176.300 -0.008 0.000 0.985 200 D CA 1.406 55.404 54.000 -0.003 0.000 0.879 200 D CB 0.345 41.143 40.800 -0.004 0.000 0.919 200 D HN 0.379 nan 8.370 nan 0.000 0.526 201 T N -4.358 110.187 114.554 -0.015 0.000 3.003 201 T HA 0.364 4.713 4.350 -0.001 0.000 0.261 201 T C 1.556 176.237 174.700 -0.032 0.000 1.003 201 T CA 0.620 62.704 62.100 -0.027 0.000 0.917 201 T CB 1.148 69.990 68.868 -0.042 0.000 1.084 201 T HN 0.089 nan 8.240 nan 0.000 0.522 202 G N 1.250 110.041 108.800 -0.016 0.000 2.157 202 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.248 202 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.248 202 G C 0.440 175.329 174.900 -0.018 0.000 0.979 202 G CA -0.004 45.096 45.100 0.001 0.000 0.650 202 G HN 1.110 nan 8.290 nan 0.000 0.529 203 A N -0.437 122.344 122.820 -0.065 0.000 2.336 203 A HA 0.982 5.301 4.320 -0.001 0.000 0.278 203 A C 0.868 178.492 177.584 0.067 0.000 1.371 203 A CA 0.891 52.841 52.037 -0.145 0.000 0.842 203 A CB 0.751 19.672 19.000 -0.133 0.000 1.363 203 A HN 2.178 nan 8.150 nan 0.000 0.517 204 S N -2.949 112.827 115.700 0.127 0.000 2.567 204 S HA 0.569 5.038 4.470 -0.001 0.000 0.270 204 S C -1.495 173.166 174.600 0.102 0.000 1.152 204 S CA -0.601 57.693 58.200 0.158 0.000 0.835 204 S CB 1.043 64.390 63.200 0.246 0.000 1.115 204 S HN 1.077 nan 8.310 nan 0.000 0.459 205 V N 1.780 121.733 119.914 0.066 0.000 2.487 205 V HA 0.704 4.823 4.120 -0.001 0.000 0.298 205 V C -0.448 175.670 176.094 0.040 0.000 1.028 205 V CA -0.232 62.095 62.300 0.046 0.000 0.860 205 V CB 1.700 33.540 31.823 0.029 0.000 0.991 205 V HN 1.065 nan 8.190 nan 0.000 0.427 206 T N 4.223 118.799 114.554 0.037 0.000 2.841 206 T HA 0.691 5.040 4.350 -0.001 0.000 0.283 206 T C -0.697 174.016 174.700 0.023 0.000 1.000 206 T CA -0.478 61.639 62.100 0.027 0.000 0.977 206 T CB 1.895 70.778 68.868 0.024 0.000 0.979 206 T HN 0.334 nan 8.240 nan 0.000 0.446 207 V N 2.589 122.518 119.914 0.024 0.000 2.525 207 V HA 0.759 4.878 4.120 -0.001 0.000 0.299 207 V C 0.010 176.127 176.094 0.037 0.000 1.034 207 V CA -0.597 61.719 62.300 0.027 0.000 0.863 207 V CB 1.788 33.628 31.823 0.029 0.000 0.999 207 V HN 1.006 nan 8.190 nan 0.000 0.423 208 T N 2.815 117.399 114.554 0.050 0.000 2.883 208 T HA 0.712 5.062 4.350 -0.001 0.000 0.296 208 T C 0.307 175.095 174.700 0.147 0.000 1.117 208 T CA 0.346 62.494 62.100 0.080 0.000 1.006 208 T CB 2.126 71.037 68.868 0.072 0.000 1.191 208 T HN 0.811 nan 8.240 nan 0.000 0.508 209 A N 1.682 124.610 122.820 0.180 0.000 2.465 209 A HA 0.367 4.686 4.320 -0.001 0.000 0.255 209 A C 0.281 178.037 177.584 0.286 0.000 1.274 209 A CA -0.104 52.126 52.037 0.321 0.000 0.920 209 A CB -0.101 19.045 19.000 0.244 0.000 1.033 209 A HN 0.674 nan 8.150 nan 0.000 0.516 210 D N 0.425 120.938 120.400 0.188 0.000 2.473 210 D HA 0.578 5.217 4.640 -0.001 0.000 0.226 210 D C 1.090 177.478 176.300 0.146 0.000 1.089 210 D CA 0.320 54.388 54.000 0.114 0.000 0.883 210 D CB 1.182 42.038 40.800 0.094 0.000 1.029 210 D HN 0.081 nan 8.370 nan 0.000 0.517 211 A N 3.693 126.558 122.820 0.076 0.000 1.883 211 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 211 A C 1.627 179.335 177.584 0.207 0.000 1.186 211 A CA 1.509 53.673 52.037 0.213 0.000 0.624 211 A CB -0.789 18.189 19.000 -0.037 0.000 0.822 211 A HN 0.735 nan 8.150 nan 0.000 0.444 212 H N -0.243 118.873 119.070 0.077 0.000 2.353 212 H HA -0.037 4.518 4.556 -0.001 0.000 0.298 212 H C 2.394 177.775 175.328 0.089 0.000 1.103 212 H CA 1.888 57.974 56.048 0.062 0.000 1.293 212 H CB -0.202 29.564 29.762 0.006 0.000 1.372 212 H HN 0.538 nan 8.280 nan 0.000 0.501 213 A N 0.639 123.574 122.820 0.191 0.000 1.897 213 A HA -0.007 4.312 4.320 -0.001 0.000 0.215 213 A C 2.529 180.186 177.584 0.122 0.000 1.181 213 A CA 1.292 53.405 52.037 0.127 0.000 0.620 213 A CB -0.974 18.081 19.000 0.091 0.000 0.821 213 A HN 0.464 nan 8.150 nan 0.000 0.443 214 A N -0.003 122.899 122.820 0.137 0.000 1.902 214 A HA 0.138 4.457 4.320 -0.001 0.000 0.217 214 A C 2.475 180.188 177.584 0.216 0.000 1.181 214 A CA 2.108 54.200 52.037 0.092 0.000 0.623 214 A CB -0.937 18.013 19.000 -0.082 0.000 0.818 214 A HN 1.012 nan 8.150 nan 0.000 0.443 215 A N -0.029 123.013 122.820 0.370 0.000 1.898 215 A HA 0.399 4.718 4.320 -0.001 0.000 0.216 215 A C 1.631 179.315 177.584 0.168 0.000 1.181 215 A CA 0.997 53.235 52.037 0.336 0.000 0.620 215 A CB -1.110 17.979 19.000 0.147 0.000 0.819 215 A HN 1.259 nan 8.150 nan 0.000 0.442 216 A N -0.720 122.178 122.820 0.130 0.000 2.537 216 A HA 0.422 4.741 4.320 -0.001 0.000 0.260 216 A C 1.634 179.262 177.584 0.074 0.000 1.082 216 A CA 0.685 52.776 52.037 0.089 0.000 0.765 216 A CB -1.083 17.966 19.000 0.082 0.000 1.019 216 A HN 2.122 nan 8.150 nan 0.000 0.507 217 G N 1.197 110.033 108.800 0.060 0.000 2.184 217 G HA2 0.102 4.061 3.960 -0.001 0.000 0.264 217 G HA3 0.102 4.061 3.960 -0.001 0.000 0.264 217 G C 0.633 175.569 174.900 0.059 0.000 0.975 217 G CA 0.523 45.653 45.100 0.050 0.000 0.642 217 G HN 2.211 nan 8.290 nan 0.000 0.536 218 A N 0.014 122.881 122.820 0.079 0.000 2.445 218 A HA 0.539 4.858 4.320 -0.001 0.000 0.242 218 A C 1.141 178.771 177.584 0.077 0.000 1.075 218 A CA 0.792 52.885 52.037 0.093 0.000 0.777 218 A CB 0.337 19.421 19.000 0.140 0.000 1.013 218 A HN 0.219 nan 8.150 nan 0.000 0.493 219 D N 0.090 120.535 120.400 0.075 0.000 2.327 219 D HA 0.137 4.776 4.640 -0.001 0.000 0.205 219 D C -0.238 176.098 176.300 0.060 0.000 0.989 219 D CA 1.082 55.118 54.000 0.060 0.000 0.873 219 D CB 0.488 41.321 40.800 0.055 0.000 0.955 219 D HN 0.211 nan 8.370 nan 0.000 0.515 220 V N 1.833 121.795 119.914 0.079 0.000 2.668 220 V HA 0.313 4.432 4.120 -0.001 0.000 0.304 220 V C -0.536 175.636 176.094 0.129 0.000 1.071 220 V CA -0.722 61.627 62.300 0.081 0.000 0.894 220 V CB 2.680 34.544 31.823 0.069 0.000 1.008 220 V HN -0.079 nan 8.190 nan 0.000 0.425 221 L N 5.092 126.393 121.223 0.129 0.000 2.322 221 L HA 0.846 5.185 4.340 -0.001 0.000 0.281 221 L C -0.798 176.171 176.870 0.166 0.000 1.014 221 L CA -0.817 54.153 54.840 0.217 0.000 0.815 221 L CB 1.986 44.113 42.059 0.113 0.000 1.247 221 L HN 0.377 nan 8.230 nan 0.000 0.421 222 V N 1.313 121.374 119.914 0.245 0.000 2.925 222 V HA 0.718 4.838 4.120 -0.001 0.000 0.311 222 V C -0.228 175.910 176.094 0.072 0.000 1.104 222 V CA -0.408 61.986 62.300 0.156 0.000 0.954 222 V CB 2.219 34.179 31.823 0.229 0.000 1.022 222 V HN 0.866 nan 8.190 nan 0.000 0.427 223 T N 1.243 115.732 114.554 -0.110 0.000 2.647 223 T HA 0.696 5.045 4.350 -0.001 0.000 0.295 223 T C -2.146 172.260 174.700 -0.489 0.000 1.126 223 T CA -0.146 61.744 62.100 -0.351 0.000 1.040 223 T CB 2.082 70.810 68.868 -0.233 0.000 1.472 223 T HN 0.990 nan 8.240 nan 0.000 0.500 224 D N -0.748 119.339 120.400 -0.522 0.000 2.725 224 D HA 0.305 4.944 4.640 -0.001 0.000 0.292 224 D C -0.934 175.220 176.300 -0.244 0.000 1.288 224 D CA -0.176 53.539 54.000 -0.475 0.000 0.784 224 D CB 1.586 42.376 40.800 -0.016 0.000 1.308 224 D HN 0.557 nan 8.370 nan 0.000 0.429 225 T N 0.597 115.099 114.554 -0.086 0.000 2.937 225 T HA 0.051 4.400 4.350 -0.001 0.000 0.316 225 T C 0.818 175.466 174.700 -0.087 0.000 1.079 225 T CA 0.265 62.306 62.100 -0.098 0.000 1.131 225 T CB 0.149 69.018 68.868 0.002 0.000 1.000 225 T HN 0.333 nan 8.240 nan 0.000 0.549 226 W N 2.704 123.809 121.300 -0.324 0.000 2.467 226 W HA 0.150 4.809 4.660 -0.001 0.000 0.275 226 W C 1.109 177.438 176.519 -0.316 0.000 1.239 226 W CA -0.015 56.975 57.345 -0.591 0.000 1.266 226 W CB -1.081 28.049 29.460 -0.550 0.000 1.112 226 W HN 0.473 nan 8.180 nan 0.000 0.576 227 T N 0.837 115.431 114.554 0.067 0.000 2.864 227 T HA 0.378 4.727 4.350 -0.001 0.000 0.310 227 T C 0.125 174.855 174.700 0.049 0.000 1.040 227 T CA -0.270 61.874 62.100 0.073 0.000 0.977 227 T CB 1.905 70.837 68.868 0.106 0.000 0.976 227 T HN -0.366 nan 8.240 nan 0.000 0.459 228 S N 2.882 118.603 115.700 0.035 0.000 2.645 228 S HA 0.438 4.907 4.470 -0.001 0.000 0.266 228 S C 0.601 175.213 174.600 0.020 0.000 1.258 228 S CA -0.811 57.399 58.200 0.015 0.000 0.990 228 S CB 0.387 63.582 63.200 -0.009 0.000 0.967 228 S HN 0.615 nan 8.310 nan 0.000 0.556 229 M N 1.994 121.586 119.600 -0.012 0.000 2.217 229 M HA 0.321 4.800 4.480 -0.001 0.000 0.352 229 M C 1.342 177.636 176.300 -0.011 0.000 1.376 229 M CA 0.709 55.998 55.300 -0.018 0.000 1.107 229 M CB -0.042 32.511 32.600 -0.077 0.000 1.723 229 M HN 1.035 nan 8.290 nan 0.000 0.461 230 G N 1.935 110.795 108.800 0.099 0.000 2.259 230 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 230 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 230 G C 0.632 175.615 174.900 0.140 0.000 1.001 230 G CA -0.164 45.057 45.100 0.202 0.000 0.627 230 G HN 0.680 nan 8.290 nan 0.000 0.501 231 Q N 0.092 119.953 119.800 0.101 0.000 2.319 231 Q HA 0.268 4.608 4.340 -0.001 0.000 0.202 231 Q C 1.838 177.900 176.000 0.103 0.000 0.896 231 Q CA 0.636 56.500 55.803 0.102 0.000 0.942 231 Q CB 0.210 29.010 28.738 0.103 0.000 1.083 231 Q HN 0.611 nan 8.270 nan 0.000 0.510 232 E N 1.394 121.652 120.200 0.097 0.000 2.110 232 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 232 E C 0.399 177.049 176.600 0.083 0.000 0.988 232 E CA 1.167 57.620 56.400 0.090 0.000 0.804 232 E CB 0.002 29.753 29.700 0.084 0.000 0.745 232 E HN 0.375 nan 8.360 nan 0.000 0.458 233 N N 0.752 119.499 118.700 0.077 0.000 2.328 233 N HA 0.007 4.746 4.740 -0.001 0.000 0.247 233 N C -0.152 175.395 175.510 0.063 0.000 1.165 233 N CA 0.162 53.251 53.050 0.064 0.000 0.873 233 N CB 0.583 39.102 38.487 0.053 0.000 1.125 233 N HN 0.144 nan 8.380 nan 0.000 0.513 234 D N -0.052 120.394 120.400 0.076 0.000 2.349 234 D HA 0.044 4.683 4.640 -0.001 0.000 0.224 234 D C 1.504 177.845 176.300 0.069 0.000 1.029 234 D CA 0.438 54.483 54.000 0.074 0.000 0.879 234 D CB -0.236 40.620 40.800 0.092 0.000 0.906 234 D HN 0.212 nan 8.370 nan 0.000 0.528 235 G N 0.054 108.895 108.800 0.069 0.000 2.184 235 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.264 235 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.264 235 G C 0.209 175.152 174.900 0.071 0.000 0.975 235 G CA 0.494 45.630 45.100 0.060 0.000 0.642 235 G HN 0.433 nan 8.290 nan 0.000 0.536 236 L N 0.800 122.083 121.223 0.100 0.000 2.436 236 L HA 0.380 4.720 4.340 -0.001 0.000 0.265 236 L C 0.495 177.436 176.870 0.119 0.000 1.168 236 L CA -0.719 54.197 54.840 0.127 0.000 0.815 236 L CB 0.602 42.791 42.059 0.217 0.000 1.109 236 L HN 0.084 nan 8.230 nan 0.000 0.462 237 D N 2.071 122.530 120.400 0.098 0.000 2.344 237 D HA 0.044 4.683 4.640 -0.001 0.000 0.253 237 D C 0.308 176.639 176.300 0.052 0.000 1.255 237 D CA 0.018 54.057 54.000 0.065 0.000 0.894 237 D CB 0.565 41.381 40.800 0.027 0.000 1.067 237 D HN 0.381 nan 8.370 nan 0.000 0.492 238 R N 2.820 123.383 120.500 0.104 0.000 2.702 238 R HA 0.163 4.502 4.340 -0.001 0.000 0.314 238 R C 0.692 177.136 176.300 0.241 0.000 1.152 238 R CA -0.208 55.996 56.100 0.174 0.000 1.097 238 R CB 0.762 31.213 30.300 0.252 0.000 1.343 238 R HN 0.268 nan 8.270 nan 0.000 0.575 239 V N -0.871 119.098 119.914 0.092 0.000 3.054 239 V HA -0.030 4.089 4.120 -0.001 0.000 0.227 239 V C 1.859 177.880 176.094 -0.122 0.000 1.252 239 V CA 0.474 62.837 62.300 0.104 0.000 1.279 239 V CB 0.007 31.933 31.823 0.171 0.000 1.118 239 V HN 0.045 nan 8.190 nan 0.000 0.504 240 K N 1.499 121.836 120.400 -0.106 0.000 2.020 240 K HA -0.168 4.151 4.320 -0.001 0.000 0.212 240 K C -0.399 176.056 176.600 -0.241 0.000 1.050 240 K CA 2.397 58.608 56.287 -0.128 0.000 0.929 240 K CB -1.382 31.074 32.500 -0.073 0.000 0.714 240 K HN 0.377 nan 8.250 nan 0.000 0.443 241 P HA -0.107 nan 4.420 nan 0.000 0.218 241 P C 0.622 177.591 177.300 -0.552 0.000 1.148 241 P CA 1.247 64.018 63.100 -0.548 0.000 0.822 241 P CB 0.018 31.135 31.700 -0.972 0.000 0.784 242 F N -1.158 118.441 119.950 -0.585 0.000 2.698 242 F HA 0.181 4.708 4.527 -0.001 0.000 0.295 242 F C 2.216 177.674 175.800 -0.569 0.000 1.124 242 F CA 0.070 57.569 58.000 -0.836 0.000 1.426 242 F CB -0.601 37.120 39.000 -2.131 0.000 1.120 242 F HN -0.259 nan 8.300 nan 0.000 0.583 243 R N 0.630 120.955 120.500 -0.291 0.000 2.113 243 R HA -0.195 4.144 4.340 -0.001 0.000 0.244 243 R C -0.480 175.855 176.300 0.058 0.000 1.142 243 R CA 1.912 58.010 56.100 -0.003 0.000 0.953 243 R CB -2.119 28.195 30.300 0.023 0.000 0.860 243 R HN 0.252 nan 8.270 nan 0.000 0.438 244 P HA -0.114 nan 4.420 nan 0.000 0.222 244 P C 0.464 177.565 177.300 -0.331 0.000 1.147 244 P CA 1.189 64.155 63.100 -0.225 0.000 0.790 244 P CB -0.017 31.425 31.700 -0.430 0.000 0.780 245 F N -1.202 118.787 119.950 0.065 0.000 2.693 245 F HA 0.166 4.692 4.527 -0.002 0.000 0.303 245 F C 1.327 177.212 175.800 0.141 0.000 1.097 245 F CA -0.364 57.724 58.000 0.146 0.000 1.330 245 F CB -0.644 38.468 39.000 0.186 0.000 1.067 245 F HN -0.111 nan 8.300 nan 0.000 0.565 246 Q N 2.077 122.047 119.800 0.285 0.000 2.300 246 Q HA 0.044 4.383 4.340 -0.001 0.000 0.280 246 Q C -0.196 175.783 176.000 -0.035 0.000 1.033 246 Q CA -0.063 55.885 55.803 0.242 0.000 0.903 246 Q CB 0.624 29.501 28.738 0.232 0.000 1.195 246 Q HN 0.373 nan 8.270 nan 0.000 0.386 247 L N 5.908 127.072 121.223 -0.099 0.000 2.401 247 L HA 0.133 4.472 4.340 -0.001 0.000 0.283 247 L C -0.576 176.198 176.870 -0.159 0.000 1.151 247 L CA -0.262 54.428 54.840 -0.249 0.000 0.942 247 L CB -0.340 41.578 42.059 -0.235 0.000 1.283 247 L HN 0.769 nan 8.230 nan 0.000 0.442 248 N N 0.182 118.786 118.700 -0.160 0.000 3.002 248 N HA 0.324 5.064 4.740 -0.001 0.000 0.331 248 N C 0.389 175.837 175.510 -0.104 0.000 1.384 248 N CA -0.725 52.265 53.050 -0.101 0.000 0.780 248 N CB 0.646 39.094 38.487 -0.065 0.000 1.492 248 N HN 0.082 nan 8.380 nan 0.000 0.608 249 S N -0.838 114.822 115.700 -0.067 0.000 2.436 249 S HA 0.016 4.486 4.470 -0.001 0.000 0.228 249 S C 1.601 176.170 174.600 -0.051 0.000 1.014 249 S CA 0.229 58.397 58.200 -0.054 0.000 0.950 249 S CB -0.283 62.898 63.200 -0.032 0.000 0.784 249 S HN 0.375 nan 8.310 nan 0.000 0.504 250 R N 0.999 121.471 120.500 -0.046 0.000 2.082 250 R HA -0.067 4.272 4.340 -0.001 0.000 0.234 250 R C 2.238 178.499 176.300 -0.065 0.000 1.136 250 R CA 1.079 57.164 56.100 -0.026 0.000 0.935 250 R CB -1.182 29.122 30.300 0.008 0.000 0.842 250 R HN 0.311 nan 8.270 nan 0.000 0.430 251 L N 1.141 122.273 121.223 -0.152 0.000 1.970 251 L HA -0.188 4.151 4.340 -0.001 0.000 0.212 251 L C 2.402 179.174 176.870 -0.163 0.000 1.071 251 L CA 1.462 56.159 54.840 -0.239 0.000 0.751 251 L CB -0.718 41.107 42.059 -0.390 0.000 0.889 251 L HN 0.134 nan 8.230 nan 0.000 0.432 252 L N -0.538 120.600 121.223 -0.142 0.000 2.191 252 L HA -0.071 4.268 4.340 -0.001 0.000 0.212 252 L C 2.357 179.200 176.870 -0.046 0.000 1.103 252 L CA 1.872 56.656 54.840 -0.094 0.000 0.769 252 L CB -0.874 41.135 42.059 -0.084 0.000 0.908 252 L HN 0.263 nan 8.230 nan 0.000 0.438 253 A N -0.642 122.155 122.820 -0.037 0.000 2.067 253 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 253 A C 2.138 179.723 177.584 0.003 0.000 1.158 253 A CA 1.578 53.607 52.037 -0.012 0.000 0.661 253 A CB -0.797 18.200 19.000 -0.006 0.000 0.801 253 A HN 0.534 nan 8.150 nan 0.000 0.452 254 L N -0.865 120.359 121.223 0.003 0.000 2.291 254 L HA 0.051 4.390 4.340 -0.001 0.000 0.214 254 L C 1.802 178.691 176.870 0.032 0.000 1.120 254 L CA 0.209 55.065 54.840 0.028 0.000 0.799 254 L CB -0.739 41.348 42.059 0.047 0.000 0.925 254 L HN 0.405 nan 8.230 nan 0.000 0.446 255 A N 0.128 122.961 122.820 0.021 0.000 2.292 255 A HA 0.068 4.387 4.320 -0.001 0.000 0.265 255 A C -0.154 177.449 177.584 0.031 0.000 1.133 255 A CA -0.393 51.667 52.037 0.037 0.000 0.807 255 A CB 0.003 19.025 19.000 0.036 0.000 1.102 255 A HN 0.250 nan 8.150 nan 0.000 0.502 256 D N -1.113 119.309 120.400 0.036 0.000 2.400 256 D HA 0.176 4.815 4.640 -0.001 0.000 0.238 256 D C 1.592 177.906 176.300 0.022 0.000 1.157 256 D CA 0.845 54.863 54.000 0.029 0.000 0.889 256 D CB 0.751 41.570 40.800 0.033 0.000 1.199 256 D HN 0.505 nan 8.370 nan 0.000 0.436 257 S N 1.847 117.557 115.700 0.018 0.000 2.382 257 S HA -0.191 4.278 4.470 -0.001 0.000 0.228 257 S C 0.941 175.549 174.600 0.013 0.000 1.027 257 S CA 0.987 59.194 58.200 0.013 0.000 0.991 257 S CB -0.017 63.191 63.200 0.012 0.000 0.823 257 S HN 0.578 nan 8.310 nan 0.000 0.469 258 D N 2.392 122.801 120.400 0.015 0.000 2.325 258 D HA 0.435 5.074 4.640 -0.001 0.000 0.234 258 D C 0.624 176.934 176.300 0.017 0.000 1.122 258 D CA 0.361 54.370 54.000 0.015 0.000 0.850 258 D CB 0.131 40.941 40.800 0.016 0.000 0.921 258 D HN 0.596 nan 8.370 nan 0.000 0.513 259 A N 1.356 124.187 122.820 0.019 0.000 2.466 259 A HA 0.377 4.696 4.320 -0.001 0.000 0.238 259 A C 0.605 178.199 177.584 0.016 0.000 1.074 259 A CA -0.161 51.890 52.037 0.023 0.000 0.774 259 A CB 0.240 19.256 19.000 0.027 0.000 1.015 259 A HN 0.355 nan 8.150 nan 0.000 0.498 260 I N -0.857 119.725 120.570 0.020 0.000 2.740 260 I HA 0.762 4.931 4.170 -0.001 0.000 0.303 260 I C -0.971 175.152 176.117 0.009 0.000 1.044 260 I CA -1.008 60.298 61.300 0.009 0.000 1.064 260 I CB 1.918 39.922 38.000 0.006 0.000 1.249 260 I HN 0.267 nan 8.210 nan 0.000 0.433 261 V N 5.436 125.343 119.914 -0.012 0.000 2.483 261 V HA 0.543 4.662 4.120 -0.001 0.000 0.295 261 V C 0.131 176.209 176.094 -0.026 0.000 1.035 261 V CA -0.470 61.820 62.300 -0.017 0.000 0.896 261 V CB 1.677 33.475 31.823 -0.041 0.000 0.986 261 V HN 0.562 nan 8.190 nan 0.000 0.447 262 L N 3.991 125.215 121.223 0.001 0.000 2.333 262 L HA 0.730 5.069 4.340 -0.001 0.000 0.263 262 L C -0.907 175.989 176.870 0.043 0.000 1.014 262 L CA -0.751 54.090 54.840 0.001 0.000 0.820 262 L CB 2.293 44.363 42.059 0.019 0.000 1.352 262 L HN 0.636 nan 8.230 nan 0.000 0.421 263 H N 0.128 119.146 119.070 -0.087 0.000 3.099 263 H HA 0.132 4.687 4.556 -0.002 0.000 0.342 263 H C 0.176 175.465 175.328 -0.065 0.000 1.054 263 H CA -0.952 55.055 56.048 -0.069 0.000 1.328 263 H CB 2.048 31.733 29.762 -0.129 0.000 1.876 263 H HN 0.874 nan 8.280 nan 0.000 0.495 264 C N 3.775 123.203 119.300 0.213 0.000 2.432 264 C HA 0.277 4.736 4.460 -0.001 0.000 0.280 264 C C 1.028 176.133 174.990 0.192 0.000 1.353 264 C CA 0.046 59.159 59.018 0.158 0.000 1.766 264 C CB -1.443 26.366 27.740 0.115 0.000 1.924 264 C HN 0.712 nan 8.230 nan 0.000 0.509 265 L N -1.292 120.144 121.223 0.354 0.000 0.585 265 L HA -0.065 4.274 4.340 -0.001 0.000 0.356 265 L C -2.420 174.521 176.870 0.118 0.000 1.004 265 L CA -0.080 54.797 54.840 0.061 0.000 1.223 265 L CB -1.174 40.857 42.059 -0.047 0.000 0.012 265 L HN 0.130 nan 8.230 nan 0.000 0.091 266 P HA 0.398 nan 4.420 nan 0.000 0.279 266 P C -0.864 176.389 177.300 -0.078 0.000 1.239 266 P CA -0.299 62.787 63.100 -0.023 0.000 0.789 266 P CB 1.439 33.138 31.700 -0.002 0.000 0.933 267 A N 2.568 125.220 122.820 -0.279 0.000 2.312 267 A HA 0.351 4.670 4.320 -0.001 0.000 0.326 267 A C -0.196 177.306 177.584 -0.137 0.000 1.172 267 A CA -0.439 51.371 52.037 -0.379 0.000 0.821 267 A CB 0.211 18.770 19.000 -0.734 0.000 1.166 267 A HN 0.678 nan 8.150 nan 0.000 0.493 268 H N 3.101 122.063 119.070 -0.181 0.000 2.702 268 H HA 0.259 4.814 4.556 -0.002 0.000 0.252 268 H C 0.039 175.244 175.328 -0.204 0.000 1.493 268 H CA -0.314 55.629 56.048 -0.175 0.000 1.273 268 H CB -0.332 29.314 29.762 -0.194 0.000 1.537 268 H HN 0.664 nan 8.280 nan 0.000 0.547 269 R N 1.035 121.545 120.500 0.017 0.000 2.638 269 R HA 0.122 4.461 4.340 -0.001 0.000 0.268 269 R C 1.234 177.563 176.300 0.048 0.000 1.006 269 R CA 1.269 57.361 56.100 -0.013 0.000 1.088 269 R CB 0.320 30.597 30.300 -0.038 0.000 0.950 269 R HN 0.942 nan 8.270 nan 0.000 0.419 270 G N 1.803 110.589 108.800 -0.023 0.000 2.284 270 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.247 270 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.247 270 G C 0.230 175.056 174.900 -0.122 0.000 1.012 270 G CA 0.585 45.669 45.100 -0.027 0.000 0.618 270 G HN 0.619 nan 8.290 nan 0.000 0.521 271 D N 0.280 120.493 120.400 -0.311 0.000 2.685 271 D HA 0.167 4.806 4.640 -0.001 0.000 0.254 271 D C 2.349 178.098 176.300 -0.918 0.000 1.414 271 D CA 0.679 54.216 54.000 -0.771 0.000 1.145 271 D CB -0.482 39.578 40.800 -1.233 0.000 0.941 271 D HN 0.354 nan 8.370 nan 0.000 0.250 272 E N 0.837 120.306 120.200 -1.218 0.000 2.268 272 E HA -0.091 4.258 4.350 -0.001 0.000 0.195 272 E C 0.661 177.133 176.600 -0.213 0.000 0.995 272 E CA 0.653 56.621 56.400 -0.719 0.000 0.836 272 E CB 0.529 29.790 29.700 -0.733 0.000 0.763 272 E HN 0.369 nan 8.360 nan 0.000 0.491 273 I N 0.820 121.278 120.570 -0.188 0.000 2.841 273 I HA 0.166 4.335 4.170 -0.001 0.000 0.298 273 I C -0.942 175.122 176.117 -0.088 0.000 1.304 273 I CA -0.593 60.655 61.300 -0.088 0.000 1.019 273 I CB 2.299 40.296 38.000 -0.005 0.000 1.282 273 I HN 0.013 nan 8.210 nan 0.000 0.432 274 T N 0.878 115.392 114.554 -0.066 0.000 2.943 274 T HA 0.345 4.695 4.350 -0.001 0.000 0.284 274 T C 0.536 175.211 174.700 -0.042 0.000 1.015 274 T CA -0.618 61.453 62.100 -0.049 0.000 1.042 274 T CB 1.556 70.402 68.868 -0.038 0.000 1.055 274 T HN 0.538 nan 8.240 nan 0.000 0.500 275 D N 1.384 121.768 120.400 -0.027 0.000 2.133 275 D HA -0.136 4.503 4.640 -0.001 0.000 0.195 275 D C 2.299 178.594 176.300 -0.009 0.000 0.997 275 D CA 1.858 55.850 54.000 -0.013 0.000 0.840 275 D CB -0.687 40.112 40.800 -0.003 0.000 0.947 275 D HN 0.783 nan 8.370 nan 0.000 0.452 276 A N 0.496 123.308 122.820 -0.013 0.000 1.972 276 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 276 A C 2.536 180.109 177.584 -0.018 0.000 1.169 276 A CA 1.117 53.148 52.037 -0.010 0.000 0.635 276 A CB -0.470 18.523 19.000 -0.013 0.000 0.810 276 A HN 0.163 nan 8.150 nan 0.000 0.446 277 V N -0.702 119.193 119.914 -0.033 0.000 2.302 277 V HA -0.220 3.899 4.120 -0.001 0.000 0.243 277 V C 2.521 178.587 176.094 -0.048 0.000 1.036 277 V CA 1.982 64.255 62.300 -0.045 0.000 1.020 277 V CB -0.656 31.128 31.823 -0.065 0.000 0.657 277 V HN 0.665 nan 8.190 nan 0.000 0.453 278 M N 0.204 119.770 119.600 -0.057 0.000 2.108 278 M HA -0.206 4.274 4.480 -0.001 0.000 0.261 278 M C 1.125 177.402 176.300 -0.039 0.000 1.066 278 M CA 1.930 57.178 55.300 -0.088 0.000 1.107 278 M CB -0.198 32.341 32.600 -0.102 0.000 1.356 278 M HN 0.321 nan 8.290 nan 0.000 0.406 279 D N 0.320 120.738 120.400 0.029 0.000 2.342 279 D HA 0.190 4.830 4.640 -0.001 0.000 0.221 279 D C 0.669 177.006 176.300 0.061 0.000 1.101 279 D CA 0.227 54.286 54.000 0.098 0.000 0.837 279 D CB -0.097 40.762 40.800 0.097 0.000 0.938 279 D HN 0.399 nan 8.370 nan 0.000 0.508 280 G N 1.412 110.226 108.800 0.023 0.000 2.543 280 G HA2 0.294 4.253 3.960 -0.001 0.000 0.290 280 G HA3 0.294 4.253 3.960 -0.001 0.000 0.290 280 G C -1.487 173.424 174.900 0.018 0.000 1.310 280 G CA -0.835 44.274 45.100 0.014 0.000 1.025 280 G HN -0.126 nan 8.290 nan 0.000 0.502 281 P HA 0.036 nan 4.420 nan 0.000 0.223 281 P C 1.491 178.796 177.300 0.008 0.000 1.151 281 P CA 1.355 64.463 63.100 0.015 0.000 0.787 281 P CB 0.254 31.960 31.700 0.011 0.000 0.788 282 A N -0.812 122.006 122.820 -0.004 0.000 2.132 282 A HA 0.076 4.395 4.320 -0.001 0.000 0.213 282 A C 1.475 179.045 177.584 -0.023 0.000 1.154 282 A CA 0.229 52.260 52.037 -0.010 0.000 0.753 282 A CB -0.834 18.157 19.000 -0.015 0.000 0.826 282 A HN 0.222 nan 8.150 nan 0.000 0.469 283 S N -0.540 115.138 115.700 -0.036 0.000 2.562 283 S HA 0.432 4.901 4.470 -0.001 0.000 0.281 283 S C 0.595 175.143 174.600 -0.087 0.000 1.333 283 S CA 0.287 58.436 58.200 -0.085 0.000 1.052 283 S CB 0.910 64.036 63.200 -0.123 0.000 0.884 283 S HN 0.985 nan 8.310 nan 0.000 0.506 284 A N 4.263 127.007 122.820 -0.128 0.000 2.661 284 A HA 0.342 4.661 4.320 -0.001 0.000 0.278 284 A C 1.299 178.788 177.584 -0.159 0.000 1.090 284 A CA -0.182 51.802 52.037 -0.088 0.000 0.969 284 A CB -0.145 18.833 19.000 -0.038 0.000 1.240 284 A HN 0.664 nan 8.150 nan 0.000 0.578 285 V N -0.943 118.767 119.914 -0.340 0.000 2.453 285 V HA -0.313 3.806 4.120 -0.001 0.000 0.252 285 V C 2.050 177.854 176.094 -0.483 0.000 1.068 285 V CA 2.636 64.631 62.300 -0.509 0.000 1.070 285 V CB -0.739 30.587 31.823 -0.828 0.000 0.664 285 V HN 0.867 nan 8.190 nan 0.000 0.461 286 W N -0.722 120.571 121.300 -0.012 0.000 2.481 286 W HA -0.000 4.658 4.660 -0.004 0.000 0.293 286 W C 2.328 178.841 176.519 -0.009 0.000 1.201 286 W CA 0.343 57.676 57.345 -0.020 0.000 1.328 286 W CB -0.445 28.999 29.460 -0.026 0.000 1.112 286 W HN 0.153 nan 8.180 nan 0.000 0.546 287 D N 0.719 121.216 120.400 0.162 0.000 2.144 287 D HA -0.213 4.426 4.640 -0.001 0.000 0.199 287 D C 1.758 178.095 176.300 0.062 0.000 0.984 287 D CA 1.609 55.671 54.000 0.104 0.000 0.834 287 D CB -0.420 40.425 40.800 0.075 0.000 0.955 287 D HN 0.368 nan 8.370 nan 0.000 0.465 288 E N 0.973 121.182 120.200 0.014 0.000 2.012 288 E HA -0.197 4.152 4.350 -0.001 0.000 0.197 288 E C 2.114 178.716 176.600 0.002 0.000 1.007 288 E CA 1.194 57.590 56.400 -0.006 0.000 0.816 288 E CB -0.042 29.632 29.700 -0.043 0.000 0.762 288 E HN 0.113 nan 8.360 nan 0.000 0.451 289 A N 1.337 124.165 122.820 0.012 0.000 1.927 289 A HA -0.321 3.998 4.320 -0.001 0.000 0.220 289 A C 2.110 179.703 177.584 0.015 0.000 1.185 289 A CA 2.161 54.217 52.037 0.033 0.000 0.639 289 A CB -0.856 18.199 19.000 0.092 0.000 0.820 289 A HN 0.582 nan 8.150 nan 0.000 0.451 290 E N -0.205 120.017 120.200 0.037 0.000 2.077 290 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 290 E C 1.473 178.011 176.600 -0.103 0.000 0.989 290 E CA 1.263 57.657 56.400 -0.010 0.000 0.800 290 E CB -0.213 29.530 29.700 0.072 0.000 0.746 290 E HN 0.584 nan 8.360 nan 0.000 0.452 291 N N 0.876 119.577 118.700 0.001 0.000 2.430 291 N HA -0.140 4.599 4.740 -0.001 0.000 0.186 291 N C 1.541 176.999 175.510 -0.086 0.000 1.032 291 N CA 0.549 53.610 53.050 0.017 0.000 0.893 291 N CB -0.269 38.257 38.487 0.066 0.000 0.957 291 N HN 0.172 nan 8.380 nan 0.000 0.442 292 R N 0.714 121.150 120.500 -0.107 0.000 2.103 292 R HA -0.129 4.210 4.340 -0.001 0.000 0.242 292 R C 2.076 178.236 176.300 -0.234 0.000 1.142 292 R CA 0.677 56.690 56.100 -0.145 0.000 0.960 292 R CB -1.082 29.158 30.300 -0.101 0.000 0.858 292 R HN 0.288 nan 8.270 nan 0.000 0.439 293 L N 0.632 121.681 121.223 -0.291 0.000 2.027 293 L HA -0.135 4.204 4.340 -0.001 0.000 0.206 293 L C 2.329 179.026 176.870 -0.288 0.000 1.074 293 L CA 1.857 56.495 54.840 -0.337 0.000 0.745 293 L CB -0.590 41.229 42.059 -0.400 0.000 0.898 293 L HN 0.180 nan 8.230 nan 0.000 0.433 294 H N -0.312 118.724 119.070 -0.056 0.000 2.357 294 H HA 0.079 4.635 4.556 0.001 0.000 0.301 294 H C 2.180 177.469 175.328 -0.065 0.000 1.082 294 H CA 1.222 57.243 56.048 -0.046 0.000 1.342 294 H CB -0.733 29.012 29.762 -0.029 0.000 1.389 294 H HN 0.509 nan 8.280 nan 0.000 0.511 295 A N 1.398 124.224 122.820 0.009 0.000 1.877 295 A HA -0.206 4.113 4.320 -0.001 0.000 0.216 295 A C 2.380 179.905 177.584 -0.100 0.000 1.186 295 A CA 1.682 53.688 52.037 -0.052 0.000 0.620 295 A CB -0.536 18.425 19.000 -0.066 0.000 0.822 295 A HN 0.427 nan 8.150 nan 0.000 0.443 296 Q N -0.529 119.173 119.800 -0.162 0.000 2.167 296 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 296 Q C 2.032 177.992 176.000 -0.067 0.000 0.970 296 Q CA 1.446 57.133 55.803 -0.193 0.000 0.855 296 Q CB -0.123 28.255 28.738 -0.600 0.000 0.911 296 Q HN 0.644 nan 8.270 nan 0.000 0.438 297 K N 0.546 120.915 120.400 -0.052 0.000 2.025 297 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 297 K C 2.160 178.783 176.600 0.039 0.000 1.049 297 K CA 1.124 57.424 56.287 0.021 0.000 0.933 297 K CB -0.206 32.317 32.500 0.037 0.000 0.714 297 K HN 0.139 nan 8.250 nan 0.000 0.438 298 A N 1.695 124.527 122.820 0.020 0.000 1.859 298 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 298 A C 2.126 179.727 177.584 0.028 0.000 1.198 298 A CA 1.558 53.609 52.037 0.022 0.000 0.629 298 A CB -0.866 18.124 19.000 -0.016 0.000 0.830 298 A HN 0.271 nan 8.150 nan 0.000 0.446 299 L N -0.461 120.729 121.223 -0.055 0.000 2.034 299 L HA -0.220 4.119 4.340 -0.001 0.000 0.217 299 L C 2.345 179.260 176.870 0.074 0.000 1.077 299 L CA 2.112 56.897 54.840 -0.093 0.000 0.769 299 L CB -0.530 41.395 42.059 -0.223 0.000 0.890 299 L HN 0.445 nan 8.230 nan 0.000 0.435 300 L N -2.257 119.022 121.223 0.093 0.000 2.131 300 L HA -0.142 4.197 4.340 -0.001 0.000 0.206 300 L C 2.345 179.284 176.870 0.115 0.000 1.087 300 L CA 0.651 55.566 54.840 0.125 0.000 0.767 300 L CB -0.265 41.879 42.059 0.142 0.000 0.917 300 L HN 0.100 nan 8.230 nan 0.000 0.441 301 V N -1.213 118.769 119.914 0.112 0.000 2.343 301 V HA -0.323 3.796 4.120 -0.001 0.000 0.247 301 V C 2.015 178.181 176.094 0.120 0.000 1.051 301 V CA 2.065 64.424 62.300 0.098 0.000 1.036 301 V CB -0.569 31.309 31.823 0.091 0.000 0.654 301 V HN 0.608 nan 8.190 nan 0.000 0.451 302 W N 0.241 121.523 121.300 -0.030 0.000 2.378 302 W HA -0.116 4.542 4.660 -0.002 0.000 0.313 302 W C 2.261 178.759 176.519 -0.035 0.000 1.197 302 W CA 1.545 58.867 57.345 -0.037 0.000 1.304 302 W CB -0.218 29.207 29.460 -0.058 0.000 1.148 302 W HN 0.111 nan 8.180 nan 0.000 0.494 303 L N 0.130 121.515 121.223 0.271 0.000 2.042 303 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 303 L C 2.410 179.245 176.870 -0.057 0.000 1.076 303 L CA 1.323 56.221 54.840 0.098 0.000 0.749 303 L CB -1.043 41.112 42.059 0.159 0.000 0.893 303 L HN 0.098 nan 8.230 nan 0.000 0.432 304 L N -0.217 120.995 121.223 -0.019 0.000 2.109 304 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 304 L C 2.644 179.461 176.870 -0.089 0.000 1.086 304 L CA 1.240 56.058 54.840 -0.038 0.000 0.760 304 L CB -0.538 41.523 42.059 0.002 0.000 0.910 304 L HN 0.400 nan 8.230 nan 0.000 0.437 305 E N 0.460 120.584 120.200 -0.126 0.000 2.418 305 E HA -0.192 4.157 4.350 -0.001 0.000 0.197 305 E C 1.714 178.177 176.600 -0.228 0.000 1.026 305 E CA 0.641 56.948 56.400 -0.155 0.000 0.862 305 E CB 0.008 29.626 29.700 -0.137 0.000 0.799 305 E HN 0.442 nan 8.360 nan 0.000 0.518 306 R N 0.372 120.688 120.500 -0.307 0.000 2.393 306 R HA 0.258 4.597 4.340 -0.001 0.000 0.244 306 R C -0.125 176.049 176.300 -0.210 0.000 0.920 306 R CA -0.081 55.822 56.100 -0.328 0.000 1.076 306 R CB 0.882 30.846 30.300 -0.560 0.000 1.119 306 R HN -0.018 nan 8.270 nan 0.000 0.524 307 S N 0.000 115.607 115.700 -0.155 0.000 2.498 307 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 307 S CA 0.000 58.130 58.200 -0.117 0.000 1.107 307 S CB 0.000 63.132 63.200 -0.113 0.000 0.593 307 S HN 0.000 nan 8.310 nan 0.000 0.517