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 3a6f_1_F DATA FIRST_RESID 4 DATA SEQUENCE SVFVGELTWK EYEARVAAGD CVLMLPVGAL EQHGHHMCMN VDVLLPTAVC DATA SEQUENCE KRVAERIGAL VMPGLQYGYK SQQKSGGGNH FPGTTSLDGA TLTGTVQDII DATA SEQUENCE RELARHGARR LVLMNGHYEN SMFIVEGIDL ALRELRYAGI QDFKVVVLSY DATA SEQUENCE WDFVKDPAVI QQLYPEGFLG FDIEHGGVFE TSLMLALYPD LVDLDRVVDH DATA SEQUENCE PPATFPPYDV FPVDPARTPA PGTLSSAKTA SREKGELILE VCVQGIADAI DATA SEQUENCE REEFPP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.601 174.600 0.002 0.000 1.055 4 S CA 0.000 58.237 58.200 0.061 0.000 1.107 4 S CB 0.000 63.293 63.200 0.155 0.000 0.593 5 V N 1.069 120.913 119.914 -0.117 0.000 3.649 5 V HA 0.552 4.671 4.120 -0.000 0.000 0.275 5 V C 0.025 175.958 176.094 -0.269 0.000 1.281 5 V CA 0.321 62.490 62.300 -0.219 0.000 1.143 5 V CB -1.059 30.565 31.823 -0.332 0.000 0.892 5 V HN 0.550 nan 8.190 nan 0.000 0.441 6 F N 0.375 120.340 119.950 0.025 0.000 2.424 6 F HA 0.478 5.005 4.527 -0.000 0.000 0.356 6 F C 1.506 177.326 175.800 0.034 0.000 1.110 6 F CA -0.283 57.733 58.000 0.027 0.000 1.161 6 F CB 1.416 40.428 39.000 0.019 0.000 1.115 6 F HN -0.190 nan 8.300 nan 0.000 0.507 7 V N 3.500 123.535 119.914 0.202 0.000 2.380 7 V HA -0.301 3.818 4.120 -0.000 0.000 0.251 7 V C 2.326 178.470 176.094 0.085 0.000 1.063 7 V CA 2.401 64.775 62.300 0.123 0.000 1.055 7 V CB -1.153 30.703 31.823 0.055 0.000 0.657 7 V HN 1.047 nan 8.190 nan 0.000 0.455 8 G N -0.660 108.207 108.800 0.112 0.000 2.470 8 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 8 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 8 G C 1.269 176.207 174.900 0.063 0.000 1.121 8 G CA 0.549 45.685 45.100 0.059 0.000 0.766 8 G HN 0.623 nan 8.290 nan 0.000 0.553 9 E N -0.401 119.865 120.200 0.109 0.000 2.463 9 E HA 0.256 4.605 4.350 -0.000 0.000 0.193 9 E C 0.167 176.816 176.600 0.081 0.000 1.041 9 E CA -0.279 56.175 56.400 0.090 0.000 0.879 9 E CB 0.318 30.092 29.700 0.124 0.000 0.997 9 E HN 0.347 nan 8.360 nan 0.000 0.478 10 L N 0.685 121.958 121.223 0.083 0.000 2.332 10 L HA 0.341 4.681 4.340 -0.000 0.000 0.269 10 L C 0.770 177.683 176.870 0.071 0.000 1.016 10 L CA -0.974 53.911 54.840 0.076 0.000 0.809 10 L CB 1.508 43.631 42.059 0.108 0.000 1.280 10 L HN -0.045 nan 8.230 nan 0.000 0.447 11 T N -3.555 111.029 114.554 0.050 0.000 2.874 11 T HA 0.083 4.433 4.350 -0.000 0.000 0.281 11 T C 1.125 175.884 174.700 0.098 0.000 0.994 11 T CA -0.684 61.445 62.100 0.049 0.000 1.015 11 T CB 0.951 69.789 68.868 -0.049 0.000 1.028 11 T HN 0.815 nan 8.240 nan 0.000 0.523 12 W N 0.771 122.088 121.300 0.028 0.000 2.425 12 W HA 0.013 4.673 4.660 -0.000 0.000 0.277 12 W C 0.925 177.492 176.519 0.080 0.000 1.231 12 W CA 0.368 57.742 57.345 0.050 0.000 1.248 12 W CB -0.776 28.689 29.460 0.009 0.000 1.117 12 W HN 0.466 nan 8.180 nan 0.000 0.568 13 K N 1.490 121.500 120.400 -0.651 0.000 2.057 13 K HA -0.116 4.203 4.320 -0.000 0.000 0.206 13 K C 1.849 178.303 176.600 -0.243 0.000 1.050 13 K CA 1.750 57.635 56.287 -0.670 0.000 0.935 13 K CB -0.668 31.399 32.500 -0.721 0.000 0.715 13 K HN 0.364 nan 8.250 nan 0.000 0.439 14 E N -0.166 119.952 120.200 -0.136 0.000 2.051 14 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 14 E C 2.017 178.628 176.600 0.017 0.000 0.991 14 E CA 1.137 57.508 56.400 -0.049 0.000 0.799 14 E CB -0.325 29.368 29.700 -0.012 0.000 0.748 14 E HN 0.268 nan 8.360 nan 0.000 0.449 15 Y N 2.026 122.306 120.300 -0.032 0.000 2.128 15 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 15 Y C 2.291 178.189 175.900 -0.003 0.000 1.154 15 Y CA 2.074 60.173 58.100 -0.002 0.000 1.149 15 Y CB -0.160 38.316 38.460 0.026 0.000 0.976 15 Y HN 0.001 nan 8.280 nan 0.000 0.505 16 E N -0.037 120.162 120.200 -0.002 0.000 2.085 16 E HA -0.258 4.091 4.350 -0.000 0.000 0.194 16 E C 2.279 178.799 176.600 -0.132 0.000 0.994 16 E CA 1.252 57.613 56.400 -0.064 0.000 0.801 16 E CB -0.374 29.385 29.700 0.098 0.000 0.743 16 E HN 0.566 nan 8.360 nan 0.000 0.453 17 A N 1.358 124.109 122.820 -0.115 0.000 1.908 17 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 17 A C 2.176 179.686 177.584 -0.123 0.000 1.181 17 A CA 1.355 53.329 52.037 -0.106 0.000 0.627 17 A CB -0.443 18.500 19.000 -0.095 0.000 0.818 17 A HN 0.131 nan 8.150 nan 0.000 0.445 18 R N -0.498 119.910 120.500 -0.154 0.000 2.075 18 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 18 R C 2.083 178.259 176.300 -0.206 0.000 1.126 18 R CA 1.434 57.438 56.100 -0.161 0.000 0.963 18 R CB -1.257 28.954 30.300 -0.148 0.000 0.858 18 R HN 0.437 nan 8.270 nan 0.000 0.435 19 V N 1.186 120.910 119.914 -0.317 0.000 2.548 19 V HA -0.119 4.001 4.120 -0.000 0.000 0.249 19 V C 2.391 178.390 176.094 -0.157 0.000 1.055 19 V CA 1.477 63.608 62.300 -0.282 0.000 1.065 19 V CB -0.740 30.846 31.823 -0.394 0.000 0.681 19 V HN 0.273 nan 8.190 nan 0.000 0.462 20 A N 0.167 122.909 122.820 -0.130 0.000 2.125 20 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 20 A C 2.387 179.931 177.584 -0.067 0.000 1.156 20 A CA 1.601 53.592 52.037 -0.075 0.000 0.671 20 A CB -0.521 18.443 19.000 -0.059 0.000 0.794 20 A HN 0.554 nan 8.150 nan 0.000 0.459 21 A N -1.612 121.159 122.820 -0.081 0.000 1.978 21 A HA 0.254 4.573 4.320 -0.000 0.000 0.220 21 A C 2.268 179.817 177.584 -0.057 0.000 1.170 21 A CA 1.892 53.890 52.037 -0.066 0.000 0.636 21 A CB -0.840 18.116 19.000 -0.073 0.000 0.810 21 A HN 1.840 nan 8.150 nan 0.000 0.448 22 G N -0.672 108.086 108.800 -0.069 0.000 2.254 22 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.225 22 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.225 22 G C 0.352 175.211 174.900 -0.068 0.000 1.003 22 G CA 0.949 46.013 45.100 -0.059 0.000 0.622 22 G HN 0.994 nan 8.290 nan 0.000 0.507 23 D N -0.228 120.128 120.400 -0.074 0.000 2.535 23 D HA 0.340 4.980 4.640 -0.000 0.000 0.229 23 D C 0.750 176.982 176.300 -0.114 0.000 1.238 23 D CA 0.110 54.065 54.000 -0.075 0.000 0.824 23 D CB -0.784 39.994 40.800 -0.036 0.000 1.045 23 D HN 0.466 nan 8.370 nan 0.000 0.500 24 C N 1.163 120.380 119.300 -0.138 0.000 2.634 24 C HA 0.350 4.810 4.460 -0.000 0.000 0.418 24 C C 0.385 175.240 174.990 -0.224 0.000 1.373 24 C CA -0.152 58.772 59.018 -0.157 0.000 1.756 24 C CB -0.499 27.143 27.740 -0.162 0.000 2.589 24 C HN 0.196 nan 8.230 nan 0.000 0.602 25 V N 8.305 128.087 119.914 -0.219 0.000 2.427 25 V HA 0.445 4.565 4.120 -0.000 0.000 0.286 25 V C 0.222 176.203 176.094 -0.189 0.000 1.034 25 V CA -0.262 61.848 62.300 -0.316 0.000 0.893 25 V CB 1.426 33.073 31.823 -0.293 0.000 0.982 25 V HN 0.742 nan 8.190 nan 0.000 0.452 26 L N 5.522 126.637 121.223 -0.180 0.000 2.330 26 L HA 0.696 5.036 4.340 -0.000 0.000 0.271 26 L C -0.404 176.445 176.870 -0.035 0.000 1.013 26 L CA -0.545 54.267 54.840 -0.046 0.000 0.816 26 L CB 1.935 44.019 42.059 0.041 0.000 1.287 26 L HN 0.478 nan 8.230 nan 0.000 0.435 27 M N 3.882 123.488 119.600 0.010 0.000 2.393 27 M HA 0.451 4.931 4.480 -0.000 0.000 0.299 27 M C -1.471 174.867 176.300 0.062 0.000 1.103 27 M CA -0.612 54.704 55.300 0.027 0.000 0.910 27 M CB 2.888 35.489 32.600 0.002 0.000 1.659 27 M HN 0.274 nan 8.290 nan 0.000 0.445 28 L N 5.399 126.669 121.223 0.078 0.000 2.342 28 L HA 0.666 5.006 4.340 -0.000 0.000 0.276 28 L C -2.755 174.174 176.870 0.098 0.000 0.997 28 L CA -1.437 53.459 54.840 0.093 0.000 0.838 28 L CB 1.696 43.812 42.059 0.096 0.000 1.224 28 L HN 0.300 nan 8.230 nan 0.000 0.416 29 P HA 0.304 nan 4.420 nan 0.000 0.281 29 P C -1.313 176.059 177.300 0.120 0.000 1.252 29 P CA -0.224 62.945 63.100 0.116 0.000 0.778 29 P CB 1.354 33.124 31.700 0.118 0.000 0.895 30 V N 3.564 123.564 119.914 0.142 0.000 2.349 30 V HA 0.613 4.733 4.120 -0.000 0.000 0.284 30 V C 0.754 176.964 176.094 0.194 0.000 1.014 30 V CA -0.117 62.275 62.300 0.153 0.000 0.826 30 V CB 1.097 33.016 31.823 0.159 0.000 1.009 30 V HN 0.760 nan 8.190 nan 0.000 0.431 31 G N 2.981 111.871 108.800 0.150 0.000 3.341 31 G HA2 0.972 4.932 3.960 -0.000 0.000 0.177 31 G HA3 0.972 4.932 3.960 -0.000 0.000 0.177 31 G C -0.388 174.557 174.900 0.075 0.000 1.236 31 G CA -0.077 45.113 45.100 0.151 0.000 0.888 31 G HN 1.293 nan 8.290 nan 0.000 0.644 32 A N -2.082 120.702 122.820 -0.059 0.000 2.522 32 A HA 0.537 4.857 4.320 -0.000 0.000 0.291 32 A C -2.280 175.187 177.584 -0.195 0.000 1.039 32 A CA -0.460 51.456 52.037 -0.203 0.000 0.643 32 A CB 0.993 19.624 19.000 -0.615 0.000 1.310 32 A HN 1.453 nan 8.150 nan 0.000 0.436 33 L N 1.101 122.209 121.223 -0.191 0.000 2.318 33 L HA 0.788 5.128 4.340 -0.000 0.000 0.277 33 L C -0.235 176.605 176.870 -0.049 0.000 1.008 33 L CA 0.270 55.028 54.840 -0.136 0.000 0.846 33 L CB 0.805 42.765 42.059 -0.165 0.000 1.220 33 L HN 0.793 nan 8.230 nan 0.000 0.423 34 E N 2.544 122.757 120.200 0.021 0.000 2.343 34 E HA 0.350 4.700 4.350 -0.000 0.000 0.278 34 E C -1.313 175.357 176.600 0.117 0.000 0.910 34 E CA -0.845 55.582 56.400 0.045 0.000 0.757 34 E CB 1.547 31.258 29.700 0.018 0.000 1.218 34 E HN 0.642 nan 8.360 nan 0.000 0.435 35 Q N 2.034 121.830 119.800 -0.007 0.000 2.315 35 Q HA 0.065 4.405 4.340 -0.000 0.000 0.289 35 Q C -0.937 174.987 176.000 -0.126 0.000 1.044 35 Q CA 0.884 56.655 55.803 -0.053 0.000 0.920 35 Q CB 0.369 28.979 28.738 -0.214 0.000 1.214 35 Q HN 0.512 nan 8.270 nan 0.000 0.392 36 H N 1.860 120.864 119.070 -0.110 0.000 2.674 36 H HA 0.488 5.044 4.556 -0.000 0.000 0.235 36 H C 0.200 175.404 175.328 -0.207 0.000 1.330 36 H CA 0.417 56.331 56.048 -0.225 0.000 1.052 36 H CB 0.648 30.253 29.762 -0.262 0.000 1.954 36 H HN 1.110 nan 8.280 nan 0.000 0.566 37 G N -0.436 108.344 108.800 -0.033 0.000 2.725 37 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 37 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 37 G C 0.400 175.443 174.900 0.238 0.000 1.357 37 G CA -0.132 45.039 45.100 0.119 0.000 0.866 37 G HN 0.651 nan 8.290 nan 0.000 0.548 38 H N 0.290 119.455 119.070 0.158 0.000 2.548 38 H HA -0.018 4.538 4.556 -0.000 0.000 0.268 38 H C 2.015 177.418 175.328 0.125 0.000 0.975 38 H CA 1.031 57.154 56.048 0.124 0.000 1.195 38 H CB 0.175 30.017 29.762 0.134 0.000 1.397 38 H HN 0.653 nan 8.280 nan 0.000 0.572 39 H N -1.034 118.123 119.070 0.146 0.000 2.586 39 H HA 0.286 4.842 4.556 -0.000 0.000 0.273 39 H C 0.339 175.699 175.328 0.052 0.000 0.997 39 H CA -0.084 56.014 56.048 0.083 0.000 1.177 39 H CB 0.457 30.255 29.762 0.060 0.000 1.471 39 H HN 0.169 nan 8.280 nan 0.000 0.538 40 M N 1.042 120.401 119.600 -0.401 0.000 2.631 40 M HA 0.316 4.796 4.480 -0.000 0.000 0.288 40 M C -0.142 176.061 176.300 -0.162 0.000 1.260 40 M CA -1.003 54.117 55.300 -0.300 0.000 0.842 40 M CB 3.162 35.503 32.600 -0.432 0.000 1.743 40 M HN 0.203 nan 8.290 nan 0.000 0.461 41 C N -0.292 118.922 119.300 -0.144 0.000 2.633 41 C HA 0.382 4.842 4.460 -0.000 0.000 0.345 41 C C 1.358 176.281 174.990 -0.113 0.000 1.384 41 C CA -0.586 58.363 59.018 -0.115 0.000 2.418 41 C CB -0.047 27.614 27.740 -0.133 0.000 2.425 41 C HN 1.004 nan 8.230 nan 0.000 0.705 42 M N 1.943 121.500 119.600 -0.072 0.000 2.495 42 M HA 0.040 4.520 4.480 -0.000 0.000 0.237 42 M C 1.129 177.382 176.300 -0.078 0.000 1.131 42 M CA 0.426 55.717 55.300 -0.014 0.000 1.032 42 M CB -0.552 32.051 32.600 0.005 0.000 1.513 42 M HN 0.931 nan 8.290 nan 0.000 0.488 43 N N 0.028 118.632 118.700 -0.161 0.000 2.268 43 N HA 0.023 4.763 4.740 -0.000 0.000 0.204 43 N C 0.958 176.337 175.510 -0.219 0.000 1.124 43 N CA 0.001 52.939 53.050 -0.186 0.000 0.838 43 N CB -0.722 37.644 38.487 -0.201 0.000 0.994 43 N HN 0.020 nan 8.380 nan 0.000 0.489 44 V N 1.020 120.744 119.914 -0.317 0.000 2.278 44 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 44 V C 1.401 177.414 176.094 -0.134 0.000 1.062 44 V CA 2.278 64.374 62.300 -0.341 0.000 1.038 44 V CB -0.495 30.892 31.823 -0.727 0.000 0.646 44 V HN 0.305 nan 8.190 nan 0.000 0.447 45 D N -0.765 119.607 120.400 -0.046 0.000 2.350 45 D HA -0.078 4.562 4.640 -0.000 0.000 0.216 45 D C 1.859 178.240 176.300 0.135 0.000 0.968 45 D CA 0.813 54.911 54.000 0.163 0.000 0.894 45 D CB 0.080 41.027 40.800 0.245 0.000 0.909 45 D HN 0.388 nan 8.370 nan 0.000 0.520 46 V N 0.132 120.054 119.914 0.015 0.000 2.581 46 V HA -0.032 4.088 4.120 -0.000 0.000 0.240 46 V C 2.501 178.592 176.094 -0.005 0.000 1.054 46 V CA 0.396 62.697 62.300 0.002 0.000 1.076 46 V CB -0.110 31.667 31.823 -0.076 0.000 0.748 46 V HN 0.136 nan 8.190 nan 0.000 0.474 47 L N -0.267 120.910 121.223 -0.077 0.000 2.012 47 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 47 L C 2.441 179.330 176.870 0.032 0.000 1.073 47 L CA 1.709 56.495 54.840 -0.090 0.000 0.748 47 L CB -0.617 41.253 42.059 -0.315 0.000 0.891 47 L HN 0.310 nan 8.230 nan 0.000 0.431 48 L N -0.195 121.039 121.223 0.019 0.000 2.005 48 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 48 L C -0.033 176.736 176.870 -0.167 0.000 1.072 48 L CA 1.322 56.131 54.840 -0.052 0.000 0.744 48 L CB -2.094 39.956 42.059 -0.015 0.000 0.895 48 L HN 0.244 nan 8.230 nan 0.000 0.433 49 P HA -0.113 nan 4.420 nan 0.000 0.218 49 P C 1.446 178.758 177.300 0.021 0.000 1.149 49 P CA 1.414 64.508 63.100 -0.009 0.000 0.817 49 P CB -0.078 31.741 31.700 0.199 0.000 0.785 50 T N 0.263 114.856 114.554 0.065 0.000 2.777 50 T HA -0.030 4.319 4.350 -0.000 0.000 0.266 50 T C 2.107 176.884 174.700 0.129 0.000 1.040 50 T CA 1.607 63.783 62.100 0.127 0.000 1.141 50 T CB -0.736 68.217 68.868 0.142 0.000 0.868 50 T HN 0.077 nan 8.240 nan 0.000 0.444 51 A N 0.978 123.854 122.820 0.092 0.000 1.933 51 A HA -0.034 4.285 4.320 -0.000 0.000 0.218 51 A C 2.557 180.131 177.584 -0.016 0.000 1.175 51 A CA 1.275 53.353 52.037 0.068 0.000 0.628 51 A CB -0.928 18.111 19.000 0.067 0.000 0.814 51 A HN 0.358 nan 8.150 nan 0.000 0.444 52 V N -0.991 118.876 119.914 -0.079 0.000 2.307 52 V HA -0.290 3.829 4.120 -0.000 0.000 0.245 52 V C 2.643 178.693 176.094 -0.074 0.000 1.045 52 V CA 1.909 64.144 62.300 -0.109 0.000 1.024 52 V CB -1.159 30.551 31.823 -0.188 0.000 0.651 52 V HN 0.700 nan 8.190 nan 0.000 0.449 53 C N -0.144 119.130 119.300 -0.045 0.000 2.413 53 C HA -0.206 4.253 4.460 -0.000 0.000 0.276 53 C C 2.829 177.762 174.990 -0.095 0.000 1.248 53 C CA 1.670 60.660 59.018 -0.046 0.000 1.742 53 C CB -0.917 26.823 27.740 0.000 0.000 2.017 53 C HN 0.611 nan 8.230 nan 0.000 0.481 54 K N 0.550 120.896 120.400 -0.089 0.000 2.009 54 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 54 K C 2.270 178.787 176.600 -0.139 0.000 1.049 54 K CA 1.635 57.812 56.287 -0.184 0.000 0.929 54 K CB -0.220 32.257 32.500 -0.038 0.000 0.714 54 K HN 0.458 nan 8.250 nan 0.000 0.440 55 R N 0.024 120.474 120.500 -0.083 0.000 2.092 55 R HA -0.074 4.265 4.340 -0.000 0.000 0.231 55 R C 2.312 178.566 176.300 -0.076 0.000 1.119 55 R CA 1.277 57.333 56.100 -0.073 0.000 0.970 55 R CB -0.222 30.042 30.300 -0.060 0.000 0.864 55 R HN 0.075 nan 8.270 nan 0.000 0.440 56 V N 0.890 120.755 119.914 -0.081 0.000 2.358 56 V HA -0.193 3.926 4.120 -0.000 0.000 0.246 56 V C 2.382 178.431 176.094 -0.075 0.000 1.047 56 V CA 1.918 64.173 62.300 -0.075 0.000 1.035 56 V CB -0.576 31.198 31.823 -0.082 0.000 0.658 56 V HN 0.396 nan 8.190 nan 0.000 0.452 57 A N -0.262 122.498 122.820 -0.100 0.000 1.930 57 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 57 A C 2.151 179.673 177.584 -0.103 0.000 1.175 57 A CA 1.731 53.702 52.037 -0.110 0.000 0.627 57 A CB -0.395 18.506 19.000 -0.165 0.000 0.815 57 A HN 0.631 nan 8.150 nan 0.000 0.443 58 E N -0.817 119.318 120.200 -0.109 0.000 2.106 58 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 58 E C 2.275 178.839 176.600 -0.060 0.000 0.984 58 E CA 1.034 57.382 56.400 -0.086 0.000 0.806 58 E CB -0.138 29.513 29.700 -0.082 0.000 0.750 58 E HN 0.603 nan 8.360 nan 0.000 0.458 59 R N 1.038 121.505 120.500 -0.055 0.000 2.075 59 R HA -0.114 4.225 4.340 -0.000 0.000 0.232 59 R C 1.819 178.100 176.300 -0.032 0.000 1.126 59 R CA 1.436 57.512 56.100 -0.039 0.000 0.963 59 R CB 0.012 30.291 30.300 -0.036 0.000 0.858 59 R HN 0.209 nan 8.270 nan 0.000 0.435 60 I N -2.946 117.604 120.570 -0.034 0.000 3.976 60 I HA 0.464 4.634 4.170 -0.000 0.000 0.337 60 I C 0.492 176.592 176.117 -0.029 0.000 1.359 60 I CA 0.234 61.521 61.300 -0.022 0.000 1.098 60 I CB 0.858 38.854 38.000 -0.006 0.000 1.027 60 I HN 0.182 nan 8.210 nan 0.000 0.394 61 G N 0.892 109.666 108.800 -0.043 0.000 2.256 61 G HA2 0.046 4.006 3.960 -0.000 0.000 0.272 61 G HA3 0.046 4.006 3.960 -0.000 0.000 0.272 61 G C 0.179 175.044 174.900 -0.059 0.000 1.076 61 G CA 0.114 45.185 45.100 -0.049 0.000 0.882 61 G HN 0.987 nan 8.290 nan 0.000 0.497 62 A N -0.874 121.904 122.820 -0.069 0.000 2.284 62 A HA 0.985 5.304 4.320 -0.000 0.000 0.317 62 A C 0.096 177.631 177.584 -0.082 0.000 1.120 62 A CA -0.774 51.217 52.037 -0.076 0.000 0.900 62 A CB 1.183 20.138 19.000 -0.075 0.000 1.319 62 A HN 0.874 nan 8.150 nan 0.000 0.494 63 L N -0.148 121.039 121.223 -0.061 0.000 2.354 63 L HA 0.590 4.930 4.340 -0.000 0.000 0.269 63 L C -1.140 175.708 176.870 -0.037 0.000 1.005 63 L CA -1.008 53.808 54.840 -0.041 0.000 0.819 63 L CB 2.106 44.196 42.059 0.052 0.000 1.311 63 L HN 0.390 nan 8.230 nan 0.000 0.423 64 V N 2.907 122.780 119.914 -0.069 0.000 2.384 64 V HA 0.395 4.515 4.120 -0.000 0.000 0.287 64 V C 0.379 176.558 176.094 0.142 0.000 1.020 64 V CA -0.597 61.700 62.300 -0.006 0.000 0.850 64 V CB 1.530 33.265 31.823 -0.148 0.000 0.987 64 V HN 0.633 nan 8.190 nan 0.000 0.436 65 M N 5.114 124.794 119.600 0.133 0.000 2.202 65 M HA 0.382 4.862 4.480 -0.000 0.000 0.316 65 M C -2.348 174.046 176.300 0.156 0.000 1.138 65 M CA -2.131 53.249 55.300 0.134 0.000 1.151 65 M CB 0.167 32.831 32.600 0.106 0.000 1.422 65 M HN 0.271 nan 8.290 nan 0.000 0.471 66 P HA 0.091 nan 4.420 nan 0.000 0.268 66 P C -0.035 177.314 177.300 0.081 0.000 1.204 66 P CA 0.091 63.241 63.100 0.084 0.000 0.768 66 P CB 0.286 32.013 31.700 0.045 0.000 0.842 67 G N 3.223 112.066 108.800 0.072 0.000 2.467 67 G HA2 0.310 4.270 3.960 -0.000 0.000 0.257 67 G HA3 0.310 4.270 3.960 -0.000 0.000 0.257 67 G C -0.421 174.511 174.900 0.054 0.000 1.227 67 G CA -0.668 44.475 45.100 0.071 0.000 0.835 67 G HN 0.437 nan 8.290 nan 0.000 0.556 68 L N 2.307 123.573 121.223 0.071 0.000 2.385 68 L HA 0.083 4.423 4.340 -0.000 0.000 0.281 68 L C 1.422 178.314 176.870 0.036 0.000 1.106 68 L CA -0.530 54.358 54.840 0.079 0.000 0.856 68 L CB 1.132 43.255 42.059 0.107 0.000 1.186 68 L HN 0.579 nan 8.230 nan 0.000 0.453 69 Q N 2.645 122.435 119.800 -0.018 0.000 2.230 69 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 69 Q C -0.434 175.315 176.000 -0.420 0.000 0.963 69 Q CA 1.155 56.814 55.803 -0.241 0.000 0.866 69 Q CB -0.019 28.494 28.738 -0.376 0.000 0.931 69 Q HN 0.513 nan 8.270 nan 0.000 0.452 70 Y N -0.426 119.881 120.300 0.012 0.000 2.364 70 Y HA 0.611 5.161 4.550 -0.000 0.000 0.340 70 Y C 0.772 176.690 175.900 0.030 0.000 0.975 70 Y CA -0.727 57.373 58.100 0.000 0.000 1.089 70 Y CB 1.899 40.356 38.460 -0.004 0.000 1.192 70 Y HN -0.103 nan 8.280 nan 0.000 0.454 71 G N 0.730 109.617 108.800 0.145 0.000 3.108 71 G HA2 0.298 4.258 3.960 -0.000 0.000 0.268 71 G HA3 0.298 4.258 3.960 -0.000 0.000 0.268 71 G C -1.826 173.213 174.900 0.231 0.000 1.361 71 G CA -0.756 44.473 45.100 0.214 0.000 1.047 71 G HN 0.495 nan 8.290 nan 0.000 0.540 72 Y N 0.766 121.191 120.300 0.208 0.000 2.426 72 Y HA 0.278 4.828 4.550 -0.000 0.000 0.344 72 Y C 1.210 177.230 175.900 0.201 0.000 1.256 72 Y CA 0.033 58.168 58.100 0.057 0.000 1.451 72 Y CB 0.510 38.921 38.460 -0.082 0.000 1.342 72 Y HN 0.365 nan 8.280 nan 0.000 0.600 73 K N 2.600 122.346 120.400 -1.090 0.000 2.530 73 K HA -0.014 4.306 4.320 -0.000 0.000 0.280 73 K C 0.189 176.690 176.600 -0.166 0.000 1.004 73 K CA 0.364 56.278 56.287 -0.622 0.000 1.071 73 K CB 0.180 32.195 32.500 -0.808 0.000 0.876 73 K HN 0.596 nan 8.250 nan 0.000 0.487 74 S N 3.062 118.786 115.700 0.040 0.000 2.537 74 S HA -0.027 4.443 4.470 -0.000 0.000 0.286 74 S C -0.288 174.375 174.600 0.106 0.000 1.299 74 S CA -0.529 57.750 58.200 0.132 0.000 1.067 74 S CB 0.382 63.634 63.200 0.087 0.000 0.864 74 S HN 0.295 nan 8.310 nan 0.000 0.494 75 Q N 3.100 122.961 119.800 0.101 0.000 2.245 75 Q HA 0.205 4.545 4.340 -0.000 0.000 0.256 75 Q C 0.980 176.973 176.000 -0.010 0.000 0.942 75 Q CA -0.390 55.475 55.803 0.104 0.000 0.896 75 Q CB 1.438 30.269 28.738 0.154 0.000 1.272 75 Q HN 0.938 nan 8.270 nan 0.000 0.442 76 Q N 2.706 122.482 119.800 -0.040 0.000 2.062 76 Q HA -0.217 4.123 4.340 -0.000 0.000 0.209 76 Q C 0.637 176.456 176.000 -0.303 0.000 0.996 76 Q CA 2.051 57.791 55.803 -0.106 0.000 0.859 76 Q CB 0.234 28.873 28.738 -0.165 0.000 0.920 76 Q HN 0.449 nan 8.270 nan 0.000 0.415 77 K N -0.509 119.567 120.400 -0.540 0.000 2.525 77 K HA -0.016 4.303 4.320 -0.000 0.000 0.192 77 K C 1.597 177.987 176.600 -0.350 0.000 1.029 77 K CA 0.974 56.810 56.287 -0.752 0.000 1.029 77 K CB 0.328 32.362 32.500 -0.777 0.000 0.814 77 K HN 0.310 nan 8.250 nan 0.000 0.503 78 S N -2.271 113.281 115.700 -0.247 0.000 2.663 78 S HA 0.112 4.582 4.470 -0.000 0.000 0.247 78 S C 1.506 175.933 174.600 -0.288 0.000 1.074 78 S CA 0.002 58.052 58.200 -0.250 0.000 0.955 78 S CB 0.917 63.992 63.200 -0.208 0.000 0.901 78 S HN 0.204 nan 8.310 nan 0.000 0.505 79 G N -0.301 108.289 108.800 -0.350 0.000 3.443 79 G HA2 0.526 4.486 3.960 -0.000 0.000 0.252 79 G HA3 0.526 4.486 3.960 -0.000 0.000 0.252 79 G C 0.937 175.397 174.900 -0.733 0.000 1.015 79 G CA -0.008 44.618 45.100 -0.791 0.000 0.891 79 G HN 1.337 nan 8.290 nan 0.000 0.510 80 G N -0.768 107.865 108.800 -0.278 0.000 2.308 80 G HA2 0.347 4.306 3.960 -0.000 0.000 0.221 80 G HA3 0.347 4.306 3.960 -0.000 0.000 0.221 80 G C 0.884 175.975 174.900 0.319 0.000 1.032 80 G CA 0.779 45.879 45.100 -0.001 0.000 0.623 80 G HN 2.238 nan 8.290 nan 0.000 0.506 81 G N -0.828 108.104 108.800 0.220 0.000 2.465 81 G HA2 0.316 4.276 3.960 -0.000 0.000 0.681 81 G HA3 0.316 4.276 3.960 -0.000 0.000 0.681 81 G C -0.415 174.703 174.900 0.364 0.000 1.340 81 G CA 0.371 45.698 45.100 0.379 0.000 0.884 81 G HN 1.083 nan 8.290 nan 0.000 0.650 82 N N -0.005 118.874 118.700 0.299 0.000 2.362 82 N HA 0.088 4.828 4.740 -0.000 0.000 0.211 82 N C 1.628 177.256 175.510 0.196 0.000 1.170 82 N CA 0.741 53.904 53.050 0.187 0.000 0.828 82 N CB -0.008 38.536 38.487 0.095 0.000 1.034 82 N HN 0.671 nan 8.380 nan 0.000 0.475 83 H N -2.064 117.063 119.070 0.094 0.000 2.575 83 H HA 0.119 4.675 4.556 -0.000 0.000 0.267 83 H C -0.263 175.033 175.328 -0.052 0.000 0.966 83 H CA -0.351 55.687 56.048 -0.017 0.000 1.165 83 H CB -0.472 29.226 29.762 -0.107 0.000 1.433 83 H HN 0.022 nan 8.280 nan 0.000 0.544 84 F N 4.143 123.850 119.950 -0.406 0.000 2.418 84 F HA 0.303 4.830 4.527 -0.000 0.000 0.341 84 F C -1.521 174.218 175.800 -0.102 0.000 1.120 84 F CA -2.003 55.830 58.000 -0.279 0.000 1.232 84 F CB 0.591 39.440 39.000 -0.251 0.000 1.175 84 F HN 0.055 nan 8.300 nan 0.000 0.569 85 P HA 0.282 nan 4.420 nan 0.000 0.276 85 P C 0.538 177.895 177.300 0.096 0.000 1.252 85 P CA 0.372 63.522 63.100 0.083 0.000 0.802 85 P CB 1.307 33.042 31.700 0.059 0.000 1.035 86 G N 0.455 109.295 108.800 0.066 0.000 3.206 86 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 86 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 86 G C 0.291 175.226 174.900 0.058 0.000 1.350 86 G CA 0.360 45.494 45.100 0.056 0.000 0.836 86 G HN 0.709 nan 8.290 nan 0.000 0.548 87 T N 2.808 117.399 114.554 0.062 0.000 2.831 87 T HA 0.453 4.803 4.350 -0.000 0.000 0.291 87 T C 0.060 174.796 174.700 0.059 0.000 0.981 87 T CA 1.384 63.513 62.100 0.049 0.000 1.174 87 T CB 0.719 69.616 68.868 0.049 0.000 0.929 87 T HN 0.498 nan 8.240 nan 0.000 0.532 88 T N 4.127 118.728 114.554 0.079 0.000 2.934 88 T HA 0.406 4.756 4.350 -0.000 0.000 0.328 88 T C -0.137 174.642 174.700 0.131 0.000 1.068 88 T CA -0.687 61.481 62.100 0.114 0.000 1.018 88 T CB 0.806 69.798 68.868 0.207 0.000 1.009 88 T HN 0.474 nan 8.240 nan 0.000 0.471 89 S N 3.008 118.730 115.700 0.037 0.000 2.593 89 S HA 0.687 5.157 4.470 -0.000 0.000 0.297 89 S C 0.013 174.588 174.600 -0.041 0.000 1.112 89 S CA -0.939 57.259 58.200 -0.004 0.000 1.043 89 S CB 1.050 64.193 63.200 -0.095 0.000 1.054 89 S HN 0.479 nan 8.310 nan 0.000 0.516 90 L N 1.349 122.555 121.223 -0.028 0.000 2.387 90 L HA 0.498 4.838 4.340 -0.000 0.000 0.266 90 L C -0.107 176.726 176.870 -0.062 0.000 1.059 90 L CA -1.070 53.748 54.840 -0.036 0.000 0.801 90 L CB 0.627 42.695 42.059 0.016 0.000 1.223 90 L HN 0.475 nan 8.230 nan 0.000 0.456 91 D N 0.550 120.926 120.400 -0.039 0.000 2.344 91 D HA 0.126 4.766 4.640 -0.000 0.000 0.244 91 D C 0.972 177.255 176.300 -0.028 0.000 1.134 91 D CA 0.220 54.214 54.000 -0.010 0.000 0.930 91 D CB 1.671 42.467 40.800 -0.007 0.000 1.175 91 D HN 0.689 nan 8.370 nan 0.000 0.437 92 G N 0.983 109.718 108.800 -0.108 0.000 2.469 92 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 92 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 92 G C 1.411 176.231 174.900 -0.132 0.000 1.150 92 G CA 1.253 45.978 45.100 -0.625 0.000 0.763 92 G HN 0.543 nan 8.290 nan 0.000 0.561 93 A N 0.169 122.988 122.820 -0.003 0.000 1.940 93 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 93 A C 2.539 180.139 177.584 0.027 0.000 1.176 93 A CA 2.492 54.554 52.037 0.041 0.000 0.631 93 A CB -0.858 18.162 19.000 0.035 0.000 0.814 93 A HN 0.332 nan 8.150 nan 0.000 0.446 94 T N -0.019 114.539 114.554 0.006 0.000 2.737 94 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 94 T C 1.839 176.555 174.700 0.028 0.000 1.038 94 T CA 1.450 63.555 62.100 0.009 0.000 1.144 94 T CB -0.362 68.502 68.868 -0.007 0.000 0.866 94 T HN 0.338 nan 8.240 nan 0.000 0.434 95 L N 1.175 122.417 121.223 0.031 0.000 2.056 95 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 95 L C 2.458 179.384 176.870 0.092 0.000 1.078 95 L CA 1.849 56.732 54.840 0.072 0.000 0.749 95 L CB -1.310 40.800 42.059 0.085 0.000 0.901 95 L HN 0.154 nan 8.230 nan 0.000 0.433 96 T N -0.426 114.192 114.554 0.107 0.000 2.684 96 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 96 T C 1.649 176.384 174.700 0.059 0.000 1.036 96 T CA 1.379 63.545 62.100 0.110 0.000 1.148 96 T CB -0.860 68.090 68.868 0.137 0.000 0.863 96 T HN 0.606 nan 8.240 nan 0.000 0.436 97 G N 0.579 109.406 108.800 0.045 0.000 2.443 97 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 97 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 97 G C 1.680 176.593 174.900 0.022 0.000 1.131 97 G CA 1.298 46.413 45.100 0.025 0.000 0.775 97 G HN 0.439 nan 8.290 nan 0.000 0.547 98 T N 0.737 115.312 114.554 0.035 0.000 2.770 98 T HA -0.079 4.271 4.350 -0.000 0.000 0.263 98 T C 2.579 177.299 174.700 0.034 0.000 1.039 98 T CA 1.127 63.249 62.100 0.036 0.000 1.142 98 T CB -0.236 68.665 68.868 0.054 0.000 0.868 98 T HN 0.052 nan 8.240 nan 0.000 0.435 99 V N 1.726 121.667 119.914 0.044 0.000 2.295 99 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 99 V C 2.670 178.764 176.094 0.000 0.000 1.049 99 V CA 1.973 64.295 62.300 0.036 0.000 1.024 99 V CB -0.726 31.128 31.823 0.051 0.000 0.648 99 V HN 0.512 nan 8.190 nan 0.000 0.447 100 Q N -0.203 119.593 119.800 -0.008 0.000 2.061 100 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 100 Q C 1.930 177.899 176.000 -0.052 0.000 0.984 100 Q CA 2.266 58.046 55.803 -0.040 0.000 0.846 100 Q CB -0.162 28.560 28.738 -0.027 0.000 0.902 100 Q HN 0.645 nan 8.270 nan 0.000 0.421 101 D N 0.351 120.734 120.400 -0.029 0.000 2.117 101 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 101 D C 1.934 178.208 176.300 -0.043 0.000 0.982 101 D CA 1.056 55.037 54.000 -0.032 0.000 0.828 101 D CB -0.191 40.602 40.800 -0.013 0.000 0.967 101 D HN 0.373 nan 8.370 nan 0.000 0.464 102 I N 0.667 121.221 120.570 -0.026 0.000 2.226 102 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 102 I C 2.365 178.451 176.117 -0.050 0.000 1.100 102 I CA 0.726 62.014 61.300 -0.020 0.000 1.374 102 I CB -0.088 37.924 38.000 0.019 0.000 1.057 102 I HN -0.048 nan 8.210 nan 0.000 0.413 103 I N 0.208 120.729 120.570 -0.082 0.000 2.226 103 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 103 I C 2.781 178.743 176.117 -0.258 0.000 1.100 103 I CA 1.182 62.368 61.300 -0.188 0.000 1.374 103 I CB -0.427 37.403 38.000 -0.284 0.000 1.057 103 I HN 0.200 nan 8.210 nan 0.000 0.413 104 R N 0.922 121.307 120.500 -0.192 0.000 2.091 104 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 104 R C 2.154 178.370 176.300 -0.140 0.000 1.136 104 R CA 1.490 57.494 56.100 -0.161 0.000 0.959 104 R CB -0.037 30.200 30.300 -0.104 0.000 0.856 104 R HN 0.322 nan 8.270 nan 0.000 0.437 105 E N 0.608 120.716 120.200 -0.152 0.000 2.072 105 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 105 E C 2.133 178.426 176.600 -0.512 0.000 0.985 105 E CA 0.899 57.151 56.400 -0.247 0.000 0.801 105 E CB -0.113 29.475 29.700 -0.188 0.000 0.750 105 E HN 0.417 nan 8.360 nan 0.000 0.452 106 L N 0.465 121.505 121.223 -0.304 0.000 2.083 106 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 106 L C 2.533 179.460 176.870 0.095 0.000 1.083 106 L CA 1.020 55.780 54.840 -0.133 0.000 0.752 106 L CB -0.508 41.673 42.059 0.204 0.000 0.899 106 L HN 0.058 nan 8.230 nan 0.000 0.433 107 A N 0.098 122.993 122.820 0.125 0.000 1.930 107 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 107 A C 2.439 180.089 177.584 0.112 0.000 1.175 107 A CA 1.512 53.677 52.037 0.213 0.000 0.627 107 A CB -0.526 18.497 19.000 0.039 0.000 0.815 107 A HN 0.344 nan 8.150 nan 0.000 0.443 108 R N -0.839 119.670 120.500 0.014 0.000 2.096 108 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 108 R C 1.821 178.226 176.300 0.175 0.000 1.127 108 R CA 1.751 57.886 56.100 0.058 0.000 0.968 108 R CB -0.464 29.849 30.300 0.021 0.000 0.861 108 R HN 0.795 nan 8.270 nan 0.000 0.440 109 H N -1.854 117.302 119.070 0.143 0.000 2.491 109 H HA 0.023 4.579 4.556 -0.000 0.000 0.290 109 H C 1.158 176.553 175.328 0.112 0.000 1.050 109 H CA 0.371 56.521 56.048 0.170 0.000 1.309 109 H CB 0.344 30.280 29.762 0.290 0.000 1.392 109 H HN 0.610 nan 8.280 nan 0.000 0.554 110 G N 0.021 108.951 108.800 0.217 0.000 2.184 110 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.206 110 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.206 110 G C 0.377 175.320 174.900 0.072 0.000 0.995 110 G CA -0.064 45.109 45.100 0.121 0.000 0.651 110 G HN 0.618 nan 8.290 nan 0.000 0.511 111 A N -0.075 122.810 122.820 0.109 0.000 2.386 111 A HA 0.752 5.072 4.320 -0.000 0.000 0.248 111 A C 1.189 178.657 177.584 -0.194 0.000 1.082 111 A CA 0.387 52.411 52.037 -0.021 0.000 0.789 111 A CB 0.344 19.387 19.000 0.070 0.000 1.025 111 A HN 0.330 nan 8.150 nan 0.000 0.490 112 R N 0.306 120.513 120.500 -0.488 0.000 2.527 112 R HA 0.159 4.499 4.340 -0.000 0.000 0.402 112 R C -0.712 174.984 176.300 -1.006 0.000 0.933 112 R CA 0.128 55.712 56.100 -0.860 0.000 1.171 112 R CB 0.488 30.593 30.300 -0.326 0.000 1.612 112 R HN 0.781 nan 8.270 nan 0.000 0.546 113 R N 0.757 120.725 120.500 -0.886 0.000 2.502 113 R HA 0.442 4.782 4.340 -0.000 0.000 0.298 113 R C -1.420 174.489 176.300 -0.652 0.000 1.018 113 R CA -0.750 54.835 56.100 -0.858 0.000 0.899 113 R CB 2.120 31.779 30.300 -1.068 0.000 1.181 113 R HN -0.155 nan 8.270 nan 0.000 0.444 114 L N 2.786 123.806 121.223 -0.337 0.000 2.408 114 L HA 0.573 4.913 4.340 -0.000 0.000 0.268 114 L C -1.409 175.516 176.870 0.093 0.000 0.986 114 L CA -0.750 54.069 54.840 -0.036 0.000 0.820 114 L CB 2.452 44.655 42.059 0.241 0.000 1.303 114 L HN 0.349 nan 8.230 nan 0.000 0.411 115 V N 6.185 126.145 119.914 0.076 0.000 2.378 115 V HA 0.435 4.555 4.120 -0.000 0.000 0.288 115 V C -0.224 175.934 176.094 0.106 0.000 1.016 115 V CA -0.456 61.928 62.300 0.140 0.000 0.840 115 V CB 1.468 33.364 31.823 0.122 0.000 0.994 115 V HN 0.594 nan 8.190 nan 0.000 0.431 116 L N 5.656 126.946 121.223 0.113 0.000 2.257 116 L HA 0.555 4.895 4.340 -0.000 0.000 0.290 116 L C -0.038 176.879 176.870 0.079 0.000 1.044 116 L CA 0.033 54.929 54.840 0.095 0.000 0.810 116 L CB 1.230 43.344 42.059 0.092 0.000 1.193 116 L HN 0.628 nan 8.230 nan 0.000 0.425 117 M N 4.611 124.261 119.600 0.082 0.000 2.047 117 M HA 0.305 4.785 4.480 -0.000 0.000 0.342 117 M C -0.614 175.754 176.300 0.114 0.000 1.058 117 M CA -0.529 54.819 55.300 0.080 0.000 0.991 117 M CB 0.792 33.440 32.600 0.080 0.000 1.474 117 M HN 0.458 nan 8.290 nan 0.000 0.419 118 N N 2.745 121.488 118.700 0.072 0.000 2.514 118 N HA 0.457 5.197 4.740 -0.000 0.000 0.277 118 N C 0.478 176.114 175.510 0.211 0.000 1.126 118 N CA 0.257 53.378 53.050 0.117 0.000 0.978 118 N CB 1.469 39.982 38.487 0.042 0.000 1.106 118 N HN 0.762 nan 8.380 nan 0.000 0.461 119 G N 1.318 110.375 108.800 0.427 0.000 3.274 119 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.250 119 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.250 119 G C -0.396 174.971 174.900 0.778 0.000 1.024 119 G CA -0.089 45.446 45.100 0.725 0.000 0.840 119 G HN 0.705 nan 8.290 nan 0.000 0.522 120 H N -0.305 119.075 119.070 0.517 0.000 2.762 120 H HA 0.197 4.753 4.556 -0.000 0.000 0.310 120 H C 0.574 176.189 175.328 0.479 0.000 1.004 120 H CA -0.896 55.408 56.048 0.427 0.000 1.267 120 H CB 1.193 31.137 29.762 0.302 0.000 1.437 120 H HN 0.044 nan 8.280 nan 0.000 0.498 121 Y N 4.487 124.901 120.300 0.190 0.000 2.096 121 Y HA -0.363 4.187 4.550 -0.000 0.000 0.276 121 Y C 1.538 177.442 175.900 0.008 0.000 1.209 121 Y CA 2.594 60.789 58.100 0.160 0.000 1.137 121 Y CB 0.178 38.617 38.460 -0.034 0.000 0.956 121 Y HN 0.684 nan 8.280 nan 0.000 0.506 122 E N -0.139 119.925 120.200 -0.228 0.000 2.333 122 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 122 E C 1.684 178.367 176.600 0.139 0.000 1.007 122 E CA 1.017 57.382 56.400 -0.058 0.000 0.845 122 E CB -0.235 29.481 29.700 0.027 0.000 0.766 122 E HN 0.508 nan 8.360 nan 0.000 0.507 123 N N -0.260 118.516 118.700 0.126 0.000 2.270 123 N HA -0.045 4.694 4.740 -0.000 0.000 0.181 123 N C 1.445 177.056 175.510 0.167 0.000 1.016 123 N CA 0.716 53.934 53.050 0.280 0.000 0.870 123 N CB -0.214 38.449 38.487 0.292 0.000 0.979 123 N HN -0.005 nan 8.380 nan 0.000 0.431 124 S N 1.308 117.009 115.700 0.002 0.000 2.427 124 S HA -0.218 4.252 4.470 -0.000 0.000 0.261 124 S C 1.821 176.340 174.600 -0.136 0.000 1.091 124 S CA 1.488 59.631 58.200 -0.094 0.000 1.251 124 S CB -0.240 62.830 63.200 -0.218 0.000 1.160 124 S HN 0.293 nan 8.310 nan 0.000 0.436 125 M N -0.205 119.227 119.600 -0.279 0.000 2.296 125 M HA 0.084 4.564 4.480 -0.000 0.000 0.265 125 M C 1.759 177.762 176.300 -0.495 0.000 1.064 125 M CA 1.137 56.178 55.300 -0.432 0.000 1.109 125 M CB -1.448 30.790 32.600 -0.604 0.000 1.396 125 M HN 0.299 nan 8.290 nan 0.000 0.430 126 F N -0.144 119.728 119.950 -0.129 0.000 2.367 126 F HA -0.002 4.525 4.527 -0.000 0.000 0.298 126 F C 2.245 178.019 175.800 -0.044 0.000 1.094 126 F CA 0.581 58.522 58.000 -0.099 0.000 1.409 126 F CB -0.658 38.276 39.000 -0.110 0.000 1.064 126 F HN 0.019 nan 8.300 nan 0.000 0.528 127 I N -0.742 119.892 120.570 0.106 0.000 2.252 127 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 127 I C 2.294 178.420 176.117 0.015 0.000 1.102 127 I CA 0.745 62.089 61.300 0.073 0.000 1.385 127 I CB -0.519 37.521 38.000 0.068 0.000 1.064 127 I HN -0.085 nan 8.210 nan 0.000 0.414 128 V N 0.968 120.861 119.914 -0.036 0.000 2.287 128 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 128 V C 2.557 178.617 176.094 -0.057 0.000 1.053 128 V CA 2.339 64.604 62.300 -0.057 0.000 1.027 128 V CB -0.610 31.152 31.823 -0.101 0.000 0.646 128 V HN 0.444 nan 8.190 nan 0.000 0.447 129 E N 0.739 120.895 120.200 -0.073 0.000 2.110 129 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 129 E C 2.185 178.771 176.600 -0.024 0.000 0.988 129 E CA 1.573 57.940 56.400 -0.056 0.000 0.804 129 E CB -0.794 28.871 29.700 -0.058 0.000 0.745 129 E HN 0.483 nan 8.360 nan 0.000 0.458 130 G N 0.614 109.416 108.800 0.003 0.000 2.422 130 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.218 130 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.218 130 G C 1.684 176.566 174.900 -0.029 0.000 1.146 130 G CA 0.977 46.078 45.100 0.002 0.000 0.769 130 G HN 0.328 nan 8.290 nan 0.000 0.547 131 I N 0.648 121.202 120.570 -0.026 0.000 2.179 131 I HA -0.139 4.031 4.170 -0.000 0.000 0.242 131 I C 2.436 178.514 176.117 -0.064 0.000 1.088 131 I CA 1.599 62.875 61.300 -0.040 0.000 1.357 131 I CB -0.218 37.777 38.000 -0.009 0.000 1.051 131 I HN 0.149 nan 8.210 nan 0.000 0.409 132 D N 0.934 121.300 120.400 -0.057 0.000 2.097 132 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 132 D C 2.266 178.510 176.300 -0.093 0.000 0.989 132 D CA 1.309 55.267 54.000 -0.070 0.000 0.827 132 D CB -0.011 40.752 40.800 -0.061 0.000 0.966 132 D HN 0.208 nan 8.370 nan 0.000 0.456 133 L N -0.048 121.127 121.223 -0.080 0.000 2.083 133 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 133 L C 2.596 179.392 176.870 -0.122 0.000 1.083 133 L CA 1.061 55.849 54.840 -0.087 0.000 0.752 133 L CB -0.595 41.434 42.059 -0.050 0.000 0.899 133 L HN 0.092 nan 8.230 nan 0.000 0.433 134 A N 0.358 123.102 122.820 -0.125 0.000 1.873 134 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 134 A C 2.247 179.704 177.584 -0.212 0.000 1.186 134 A CA 1.250 53.186 52.037 -0.168 0.000 0.616 134 A CB -0.694 18.191 19.000 -0.193 0.000 0.823 134 A HN 0.336 nan 8.150 nan 0.000 0.442 135 L N -0.840 120.266 121.223 -0.196 0.000 2.131 135 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 135 L C 2.795 179.534 176.870 -0.220 0.000 1.092 135 L CA 1.707 56.438 54.840 -0.183 0.000 0.759 135 L CB -0.512 41.479 42.059 -0.114 0.000 0.903 135 L HN 0.516 nan 8.230 nan 0.000 0.435 136 R N 0.676 121.015 120.500 -0.268 0.000 2.073 136 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 136 R C 2.067 177.935 176.300 -0.720 0.000 1.134 136 R CA 1.715 57.537 56.100 -0.463 0.000 0.952 136 R CB -0.129 29.935 30.300 -0.394 0.000 0.850 136 R HN 0.396 nan 8.270 nan 0.000 0.433 137 E N 0.548 120.485 120.200 -0.438 0.000 2.077 137 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 137 E C 2.146 178.656 176.600 -0.150 0.000 0.989 137 E CA 1.309 57.555 56.400 -0.256 0.000 0.800 137 E CB -0.080 29.563 29.700 -0.096 0.000 0.746 137 E HN 0.393 nan 8.360 nan 0.000 0.452 138 L N 0.463 121.586 121.223 -0.167 0.000 2.046 138 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 138 L C 2.760 179.601 176.870 -0.049 0.000 1.077 138 L CA 1.219 56.002 54.840 -0.096 0.000 0.747 138 L CB -0.443 41.540 42.059 -0.126 0.000 0.896 138 L HN 0.104 nan 8.230 nan 0.000 0.432 139 R N -0.616 119.818 120.500 -0.110 0.000 2.096 139 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 139 R C 2.355 178.713 176.300 0.096 0.000 1.127 139 R CA 1.560 57.636 56.100 -0.039 0.000 0.968 139 R CB -0.209 30.030 30.300 -0.102 0.000 0.861 139 R HN 0.207 nan 8.270 nan 0.000 0.440 140 Y N -0.223 120.073 120.300 -0.006 0.000 2.352 140 Y HA 0.050 4.600 4.550 -0.000 0.000 0.292 140 Y C 2.108 178.007 175.900 -0.002 0.000 1.136 140 Y CA 0.530 58.627 58.100 -0.005 0.000 1.227 140 Y CB -0.573 37.881 38.460 -0.010 0.000 0.991 140 Y HN 0.207 nan 8.280 nan 0.000 0.545 141 A N -0.692 122.218 122.820 0.150 0.000 2.251 141 A HA 0.430 4.750 4.320 -0.000 0.000 0.209 141 A C 1.951 179.576 177.584 0.069 0.000 1.187 141 A CA 0.717 52.806 52.037 0.087 0.000 0.823 141 A CB -0.979 18.054 19.000 0.055 0.000 0.846 141 A HN 0.543 nan 8.150 nan 0.000 0.486 142 G N -0.753 108.093 108.800 0.076 0.000 2.147 142 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 142 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 142 G C -0.061 174.872 174.900 0.055 0.000 1.005 142 G CA 0.347 45.484 45.100 0.061 0.000 0.713 142 G HN 0.500 nan 8.290 nan 0.000 0.515 143 I N -0.020 120.582 120.570 0.054 0.000 2.389 143 I HA 0.384 4.554 4.170 -0.000 0.000 0.288 143 I C 0.728 176.883 176.117 0.064 0.000 0.999 143 I CA -0.489 60.850 61.300 0.065 0.000 1.129 143 I CB 1.794 39.839 38.000 0.076 0.000 1.288 143 I HN 0.117 nan 8.210 nan 0.000 0.444 144 Q N 3.741 123.585 119.800 0.073 0.000 2.057 144 Q HA 0.060 4.400 4.340 -0.000 0.000 0.216 144 Q C -0.248 175.806 176.000 0.090 0.000 0.788 144 Q CA -0.045 55.800 55.803 0.070 0.000 1.053 144 Q CB 0.861 29.628 28.738 0.047 0.000 1.210 144 Q HN 0.723 nan 8.270 nan 0.000 0.455 145 D N -0.464 120.002 120.400 0.111 0.000 2.462 145 D HA 0.019 4.659 4.640 -0.000 0.000 0.221 145 D C -0.241 176.136 176.300 0.128 0.000 1.173 145 D CA -0.385 53.673 54.000 0.098 0.000 0.831 145 D CB -0.168 40.669 40.800 0.062 0.000 1.001 145 D HN -0.023 nan 8.370 nan 0.000 0.499 146 F N 2.022 121.993 119.950 0.035 0.000 2.411 146 F HA 0.387 4.914 4.527 -0.000 0.000 0.350 146 F C 0.126 175.967 175.800 0.069 0.000 1.114 146 F CA -0.831 57.194 58.000 0.042 0.000 1.135 146 F CB 1.120 40.132 39.000 0.019 0.000 1.120 146 F HN -0.278 nan 8.300 nan 0.000 0.495 147 K N 5.366 125.879 120.400 0.189 0.000 2.270 147 K HA 0.727 5.047 4.320 -0.000 0.000 0.255 147 K C -1.994 174.840 176.600 0.390 0.000 0.936 147 K CA -0.697 55.768 56.287 0.297 0.000 0.809 147 K CB 1.757 34.431 32.500 0.291 0.000 1.131 147 K HN 0.508 nan 8.250 nan 0.000 0.427 148 V N 3.720 123.852 119.914 0.364 0.000 2.656 148 V HA 0.432 4.552 4.120 -0.000 0.000 0.307 148 V C -0.834 175.415 176.094 0.258 0.000 1.051 148 V CA -0.935 61.574 62.300 0.348 0.000 0.893 148 V CB 1.924 33.910 31.823 0.272 0.000 0.999 148 V HN 0.545 nan 8.190 nan 0.000 0.426 149 V N 4.742 124.829 119.914 0.288 0.000 2.448 149 V HA 0.606 4.726 4.120 -0.000 0.000 0.295 149 V C -0.452 175.731 176.094 0.148 0.000 1.025 149 V CA -0.589 61.817 62.300 0.176 0.000 0.859 149 V CB 1.999 33.936 31.823 0.191 0.000 0.988 149 V HN 0.631 nan 8.190 nan 0.000 0.431 150 V N 7.595 127.565 119.914 0.093 0.000 2.735 150 V HA 0.893 5.013 4.120 -0.000 0.000 0.310 150 V C -1.154 174.968 176.094 0.047 0.000 1.061 150 V CA -0.359 61.981 62.300 0.067 0.000 0.913 150 V CB 1.762 33.610 31.823 0.042 0.000 1.005 150 V HN 0.879 nan 8.190 nan 0.000 0.428 151 L N 3.474 124.715 121.223 0.031 0.000 2.838 151 L HA 0.812 5.151 4.340 -0.000 0.000 0.266 151 L C -0.791 176.009 176.870 -0.117 0.000 1.040 151 L CA -0.477 54.368 54.840 0.009 0.000 0.906 151 L CB 1.746 43.912 42.059 0.179 0.000 1.501 151 L HN 0.390 nan 8.230 nan 0.000 0.407 152 S N -0.120 115.389 115.700 -0.319 0.000 2.498 152 S HA 0.376 4.845 4.470 -0.000 0.000 0.317 152 S C 0.284 174.440 174.600 -0.741 0.000 1.090 152 S CA -0.322 57.373 58.200 -0.842 0.000 1.089 152 S CB 0.793 63.073 63.200 -1.534 0.000 0.997 152 S HN 0.829 nan 8.310 nan 0.000 0.470 153 Y N 1.902 121.949 120.300 -0.422 0.000 2.241 153 Y HA -0.209 4.340 4.550 -0.000 0.000 0.286 153 Y C 1.617 177.567 175.900 0.083 0.000 1.166 153 Y CA 1.536 59.572 58.100 -0.105 0.000 1.203 153 Y CB -0.862 37.607 38.460 0.014 0.000 0.977 153 Y HN 0.840 nan 8.280 nan 0.000 0.529 154 W N 0.938 121.982 121.300 -0.427 0.000 2.595 154 W HA 0.086 4.746 4.660 -0.000 0.000 0.257 154 W C 0.873 177.267 176.519 -0.208 0.000 1.267 154 W CA 0.555 57.697 57.345 -0.338 0.000 1.300 154 W CB -0.732 28.122 29.460 -1.009 0.000 1.120 154 W HN -0.054 nan 8.180 nan 0.000 0.618 155 D N 0.627 120.873 120.400 -0.256 0.000 2.371 155 D HA -0.100 4.540 4.640 -0.000 0.000 0.221 155 D C 0.917 177.229 176.300 0.020 0.000 0.986 155 D CA 0.870 54.824 54.000 -0.077 0.000 0.899 155 D CB -0.440 40.237 40.800 -0.204 0.000 0.902 155 D HN 0.244 nan 8.370 nan 0.000 0.530 156 F N 0.029 120.012 119.950 0.055 0.000 2.765 156 F HA 0.061 4.588 4.527 -0.000 0.000 0.302 156 F C 1.087 176.998 175.800 0.186 0.000 1.111 156 F CA 0.042 58.108 58.000 0.111 0.000 1.359 156 F CB 0.482 39.545 39.000 0.106 0.000 1.097 156 F HN -0.289 nan 8.300 nan 0.000 0.577 157 V N 0.796 120.956 119.914 0.410 0.000 2.180 157 V HA 0.324 4.444 4.120 -0.000 0.000 0.265 157 V C 0.741 177.072 176.094 0.395 0.000 1.214 157 V CA 0.246 62.812 62.300 0.444 0.000 1.130 157 V CB -0.130 32.104 31.823 0.684 0.000 1.266 157 V HN 0.273 nan 8.190 nan 0.000 0.473 158 K N 1.460 121.998 120.400 0.230 0.000 2.399 158 K HA 0.162 4.481 4.320 -0.000 0.000 0.196 158 K C 0.646 177.283 176.600 0.061 0.000 1.103 158 K CA 0.381 56.756 56.287 0.146 0.000 0.986 158 K CB 0.053 32.617 32.500 0.106 0.000 0.952 158 K HN 0.615 nan 8.250 nan 0.000 0.541 159 D N 1.451 121.893 120.400 0.071 0.000 2.531 159 D HA -0.018 4.622 4.640 -0.000 0.000 0.239 159 D C -0.963 175.339 176.300 0.003 0.000 1.144 159 D CA -1.348 52.676 54.000 0.040 0.000 0.869 159 D CB 1.358 42.191 40.800 0.056 0.000 1.160 159 D HN 0.167 nan 8.370 nan 0.000 0.484 160 P HA -0.220 nan 4.420 nan 0.000 0.216 160 P C 0.975 178.263 177.300 -0.020 0.000 1.150 160 P CA 1.383 64.465 63.100 -0.031 0.000 0.837 160 P CB 0.044 31.737 31.700 -0.011 0.000 0.786 161 A N 0.080 122.901 122.820 0.002 0.000 1.902 161 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 161 A C 2.517 180.109 177.584 0.014 0.000 1.181 161 A CA 1.881 53.923 52.037 0.010 0.000 0.623 161 A CB -1.616 17.393 19.000 0.016 0.000 0.818 161 A HN 0.073 nan 8.150 nan 0.000 0.443 162 V N 0.271 120.198 119.914 0.022 0.000 2.343 162 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 162 V C 2.409 178.523 176.094 0.032 0.000 1.051 162 V CA 1.978 64.302 62.300 0.040 0.000 1.036 162 V CB -0.687 31.182 31.823 0.076 0.000 0.654 162 V HN 0.570 nan 8.190 nan 0.000 0.451 163 I N 0.276 120.834 120.570 -0.020 0.000 2.286 163 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 163 I C 3.028 179.155 176.117 0.017 0.000 1.115 163 I CA 1.770 63.015 61.300 -0.092 0.000 1.392 163 I CB -0.760 36.981 38.000 -0.432 0.000 1.065 163 I HN 0.482 nan 8.210 nan 0.000 0.418 164 Q N 0.307 120.112 119.800 0.007 0.000 2.167 164 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 164 Q C 2.057 178.087 176.000 0.051 0.000 0.970 164 Q CA 1.276 57.105 55.803 0.044 0.000 0.855 164 Q CB -0.673 28.081 28.738 0.025 0.000 0.911 164 Q HN 0.513 nan 8.270 nan 0.000 0.438 165 Q N -0.142 119.675 119.800 0.030 0.000 2.172 165 Q HA 0.095 4.435 4.340 -0.000 0.000 0.200 165 Q C 2.201 178.189 176.000 -0.021 0.000 0.964 165 Q CA 1.082 56.890 55.803 0.009 0.000 0.855 165 Q CB 0.016 28.756 28.738 0.005 0.000 0.918 165 Q HN 0.700 nan 8.270 nan 0.000 0.444 166 L N -1.188 120.019 121.223 -0.026 0.000 2.179 166 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 166 L C 0.261 176.880 176.870 -0.418 0.000 1.096 166 L CA 0.728 55.443 54.840 -0.208 0.000 0.779 166 L CB 0.043 41.998 42.059 -0.174 0.000 0.922 166 L HN 0.117 nan 8.230 nan 0.000 0.443 167 Y N -1.567 118.762 120.300 0.048 0.000 2.658 167 Y HA 0.292 4.842 4.550 -0.000 0.000 0.362 167 Y C -1.797 174.137 175.900 0.057 0.000 1.017 167 Y CA -2.124 56.027 58.100 0.085 0.000 1.134 167 Y CB 0.121 38.690 38.460 0.182 0.000 1.144 167 Y HN -0.095 nan 8.280 nan 0.000 0.655 168 P HA -0.204 nan 4.420 nan 0.000 0.215 168 P C 1.766 179.120 177.300 0.090 0.000 1.157 168 P CA 2.619 65.767 63.100 0.080 0.000 0.874 168 P CB 0.386 32.108 31.700 0.038 0.000 0.790 169 E N -0.024 120.234 120.200 0.096 0.000 2.265 169 E HA 0.202 4.552 4.350 -0.000 0.000 0.196 169 E C 1.063 177.720 176.600 0.095 0.000 0.996 169 E CA 1.101 57.549 56.400 0.081 0.000 0.832 169 E CB -1.011 28.732 29.700 0.072 0.000 0.756 169 E HN 0.432 nan 8.360 nan 0.000 0.491 170 G N -1.512 107.378 108.800 0.151 0.000 2.326 170 G HA2 0.296 4.256 3.960 -0.000 0.000 0.478 170 G HA3 0.296 4.256 3.960 -0.000 0.000 0.478 170 G C -1.119 173.895 174.900 0.190 0.000 1.551 170 G CA -0.423 44.760 45.100 0.138 0.000 0.946 170 G HN 0.632 nan 8.290 nan 0.000 0.671 171 F N 2.067 121.967 119.950 -0.082 0.000 2.420 171 F HA 0.714 5.241 4.527 -0.000 0.000 0.342 171 F C 1.033 176.669 175.800 -0.273 0.000 1.113 171 F CA -1.548 56.271 58.000 -0.302 0.000 1.059 171 F CB 1.321 40.122 39.000 -0.332 0.000 1.128 171 F HN 0.324 nan 8.300 nan 0.000 0.475 172 L N 4.620 125.306 121.223 -0.894 0.000 2.590 172 L HA 0.446 4.786 4.340 -0.000 0.000 0.227 172 L C 0.858 177.112 176.870 -1.028 0.000 1.099 172 L CA 0.411 54.822 54.840 -0.715 0.000 0.872 172 L CB -0.477 41.342 42.059 -0.400 0.000 1.088 172 L HN 0.904 nan 8.230 nan 0.000 0.479 173 G N -1.030 106.517 108.800 -2.089 0.000 2.479 173 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 173 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 173 G C -0.453 173.951 174.900 -0.827 0.000 1.295 173 G CA -0.738 43.441 45.100 -1.535 0.000 0.922 173 G HN -0.157 nan 8.290 nan 0.000 0.582 174 F N 0.857 120.657 119.950 -0.250 0.000 2.780 174 F HA 0.198 4.725 4.527 -0.000 0.000 0.299 174 F C 2.741 178.376 175.800 -0.275 0.000 1.146 174 F CA 1.512 59.391 58.000 -0.202 0.000 1.428 174 F CB -0.665 38.230 39.000 -0.175 0.000 1.115 174 F HN 0.775 nan 8.300 nan 0.000 0.583 175 D N 1.343 121.681 120.400 -0.103 0.000 2.149 175 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 175 D C 1.696 177.934 176.300 -0.103 0.000 0.990 175 D CA 1.726 55.642 54.000 -0.141 0.000 0.839 175 D CB -0.944 39.785 40.800 -0.117 0.000 0.948 175 D HN 0.448 nan 8.370 nan 0.000 0.460 176 I N -4.038 116.491 120.570 -0.069 0.000 3.861 176 I HA 0.287 4.456 4.170 -0.000 0.000 0.329 176 I C 0.021 176.167 176.117 0.049 0.000 1.321 176 I CA 0.032 61.337 61.300 0.008 0.000 1.126 176 I CB 0.558 38.560 38.000 0.003 0.000 1.018 176 I HN -0.183 nan 8.210 nan 0.000 0.407 177 E N 2.714 122.929 120.200 0.026 0.000 2.110 177 E HA 0.107 4.457 4.350 -0.000 0.000 0.300 177 E C -0.907 175.728 176.600 0.057 0.000 1.278 177 E CA 0.049 56.499 56.400 0.083 0.000 1.365 177 E CB -0.362 29.410 29.700 0.119 0.000 1.283 177 E HN 0.477 nan 8.360 nan 0.000 0.490 178 H N -0.611 118.464 119.070 0.009 0.000 2.762 178 H HA 0.386 4.942 4.556 -0.000 0.000 0.310 178 H C 0.977 176.352 175.328 0.078 0.000 1.004 178 H CA 0.363 56.406 56.048 -0.008 0.000 1.267 178 H CB 0.683 30.395 29.762 -0.084 0.000 1.437 178 H HN 0.410 nan 8.280 nan 0.000 0.498 179 G N 3.172 111.851 108.800 -0.202 0.000 2.155 179 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 179 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 179 G C 0.683 175.692 174.900 0.182 0.000 0.983 179 G CA 0.471 45.563 45.100 -0.013 0.000 0.676 179 G HN 1.029 nan 8.290 nan 0.000 0.528 180 G N -1.167 107.730 108.800 0.161 0.000 2.630 180 G HA2 0.516 4.476 3.960 -0.000 0.000 0.223 180 G HA3 0.516 4.476 3.960 -0.000 0.000 0.223 180 G C 1.331 176.347 174.900 0.193 0.000 1.434 180 G CA 0.538 45.736 45.100 0.162 0.000 1.057 180 G HN 0.656 nan 8.290 nan 0.000 0.570 181 V N -0.424 119.607 119.914 0.194 0.000 2.287 181 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 181 V C 2.307 178.517 176.094 0.193 0.000 1.053 181 V CA 2.151 64.533 62.300 0.136 0.000 1.027 181 V CB -0.815 31.035 31.823 0.045 0.000 0.646 181 V HN 0.516 nan 8.190 nan 0.000 0.447 182 F N 1.067 121.139 119.950 0.204 0.000 2.026 182 F HA -0.220 4.306 4.527 -0.000 0.000 0.296 182 F C 2.552 178.471 175.800 0.199 0.000 1.133 182 F CA 2.392 60.540 58.000 0.247 0.000 1.188 182 F CB -0.299 38.931 39.000 0.384 0.000 0.968 182 F HN 0.161 nan 8.300 nan 0.000 0.476 183 E N -0.882 119.604 120.200 0.476 0.000 2.106 183 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 183 E C 2.070 178.765 176.600 0.159 0.000 0.984 183 E CA 1.741 58.332 56.400 0.318 0.000 0.806 183 E CB -0.300 29.578 29.700 0.295 0.000 0.750 183 E HN 0.431 nan 8.360 nan 0.000 0.458 184 T N 0.457 115.113 114.554 0.170 0.000 2.821 184 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 184 T C 2.133 176.875 174.700 0.071 0.000 1.046 184 T CA 1.126 63.315 62.100 0.148 0.000 1.139 184 T CB -0.132 68.870 68.868 0.223 0.000 0.871 184 T HN 0.020 nan 8.240 nan 0.000 0.454 185 S N 1.306 117.023 115.700 0.028 0.000 2.356 185 S HA 0.032 4.502 4.470 -0.000 0.000 0.223 185 S C 2.026 176.597 174.600 -0.049 0.000 1.032 185 S CA 0.853 59.033 58.200 -0.033 0.000 1.005 185 S CB -0.484 62.662 63.200 -0.090 0.000 0.867 185 S HN 0.343 nan 8.310 nan 0.000 0.449 186 L N 0.826 122.008 121.223 -0.068 0.000 2.046 186 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 186 L C 2.590 179.462 176.870 0.002 0.000 1.077 186 L CA 0.966 55.771 54.840 -0.058 0.000 0.747 186 L CB -0.430 41.599 42.059 -0.050 0.000 0.896 186 L HN 0.338 nan 8.230 nan 0.000 0.432 187 M N -0.663 118.961 119.600 0.040 0.000 2.159 187 M HA -0.202 4.278 4.480 -0.000 0.000 0.263 187 M C 2.338 178.674 176.300 0.061 0.000 1.063 187 M CA 1.696 57.044 55.300 0.079 0.000 1.110 187 M CB -0.889 31.745 32.600 0.056 0.000 1.374 187 M HN 0.273 nan 8.290 nan 0.000 0.411 188 L N -0.525 120.717 121.223 0.032 0.000 2.131 188 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 188 L C 2.519 179.382 176.870 -0.010 0.000 1.092 188 L CA 1.029 55.879 54.840 0.017 0.000 0.759 188 L CB -0.699 41.366 42.059 0.010 0.000 0.903 188 L HN 0.258 nan 8.230 nan 0.000 0.435 189 A N -0.813 121.992 122.820 -0.026 0.000 2.021 189 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 189 A C 2.069 179.601 177.584 -0.087 0.000 1.163 189 A CA 0.795 52.801 52.037 -0.053 0.000 0.676 189 A CB -0.035 18.930 19.000 -0.058 0.000 0.818 189 A HN 0.359 nan 8.150 nan 0.000 0.453 190 L N -3.475 117.694 121.223 -0.090 0.000 2.433 190 L HA 0.216 4.555 4.340 -0.000 0.000 0.200 190 L C 0.085 176.689 176.870 -0.443 0.000 1.059 190 L CA 0.466 55.159 54.840 -0.244 0.000 0.835 190 L CB 0.342 42.306 42.059 -0.159 0.000 1.076 190 L HN 0.354 nan 8.230 nan 0.000 0.481 191 Y N 0.022 120.302 120.300 -0.033 0.000 2.490 191 Y HA 0.259 4.809 4.550 -0.000 0.000 0.346 191 Y C -1.766 174.119 175.900 -0.026 0.000 1.023 191 Y CA -1.844 56.237 58.100 -0.031 0.000 1.142 191 Y CB 0.239 38.675 38.460 -0.041 0.000 1.126 191 Y HN -0.058 nan 8.280 nan 0.000 0.647 192 P HA -0.165 nan 4.420 nan 0.000 0.219 192 P C 0.477 177.808 177.300 0.053 0.000 1.146 192 P CA 1.507 64.636 63.100 0.048 0.000 0.808 192 P CB 0.565 32.273 31.700 0.014 0.000 0.779 193 D N -0.353 120.084 120.400 0.063 0.000 2.371 193 D HA 0.019 4.659 4.640 -0.000 0.000 0.221 193 D C 1.629 177.956 176.300 0.043 0.000 0.986 193 D CA 0.646 54.676 54.000 0.049 0.000 0.899 193 D CB 0.015 40.844 40.800 0.048 0.000 0.902 193 D HN 0.326 nan 8.370 nan 0.000 0.530 194 L N 0.294 121.549 121.223 0.054 0.000 2.728 194 L HA 0.171 4.511 4.340 -0.000 0.000 0.238 194 L C -0.024 176.846 176.870 -0.001 0.000 1.143 194 L CA -0.036 54.810 54.840 0.009 0.000 0.937 194 L CB 0.945 42.987 42.059 -0.027 0.000 1.225 194 L HN -0.265 nan 8.230 nan 0.000 0.507 195 V N -0.670 119.262 119.914 0.029 0.000 2.604 195 V HA 0.360 4.480 4.120 -0.000 0.000 0.305 195 V C -0.805 175.326 176.094 0.062 0.000 1.043 195 V CA -0.643 61.684 62.300 0.045 0.000 0.888 195 V CB 2.431 34.296 31.823 0.070 0.000 0.995 195 V HN 0.031 nan 8.190 nan 0.000 0.429 196 D N 4.328 124.782 120.400 0.091 0.000 2.400 196 D HA 0.290 4.930 4.640 -0.000 0.000 0.272 196 D C 1.054 177.427 176.300 0.120 0.000 1.220 196 D CA -0.269 53.783 54.000 0.087 0.000 0.897 196 D CB 1.834 42.678 40.800 0.073 0.000 1.134 196 D HN 0.354 nan 8.370 nan 0.000 0.507 197 L N 0.473 121.752 121.223 0.093 0.000 2.189 197 L HA -0.189 4.151 4.340 -0.000 0.000 0.214 197 L C 1.492 178.381 176.870 0.033 0.000 1.097 197 L CA 1.188 56.063 54.840 0.058 0.000 0.764 197 L CB 0.073 42.148 42.059 0.025 0.000 0.900 197 L HN 0.165 nan 8.230 nan 0.000 0.436 198 D N -0.269 120.156 120.400 0.043 0.000 2.310 198 D HA -0.124 4.516 4.640 -0.000 0.000 0.212 198 D C 1.992 178.323 176.300 0.052 0.000 0.965 198 D CA 0.819 54.840 54.000 0.034 0.000 0.879 198 D CB 0.004 40.824 40.800 0.033 0.000 0.921 198 D HN 0.398 nan 8.370 nan 0.000 0.510 199 R N 0.240 120.792 120.500 0.088 0.000 2.297 199 R HA 0.103 4.443 4.340 -0.000 0.000 0.197 199 R C 0.492 176.869 176.300 0.128 0.000 0.943 199 R CA -0.106 56.073 56.100 0.132 0.000 1.038 199 R CB 0.517 30.922 30.300 0.176 0.000 0.957 199 R HN -0.044 nan 8.270 nan 0.000 0.484 200 V N 2.357 122.290 119.914 0.031 0.000 2.557 200 V HA -0.054 4.066 4.120 -0.000 0.000 0.301 200 V C 0.429 176.478 176.094 -0.076 0.000 1.026 200 V CA 0.426 62.654 62.300 -0.120 0.000 1.137 200 V CB 1.147 32.804 31.823 -0.276 0.000 0.917 200 V HN -0.052 nan 8.190 nan 0.000 0.484 201 V N 4.818 124.683 119.914 -0.081 0.000 2.353 201 V HA 0.130 4.250 4.120 -0.000 0.000 0.264 201 V C 0.426 176.470 176.094 -0.083 0.000 1.049 201 V CA -0.395 61.878 62.300 -0.045 0.000 0.896 201 V CB 1.156 32.950 31.823 -0.048 0.000 1.025 201 V HN 0.945 nan 8.190 nan 0.000 0.475 202 D N 4.641 124.990 120.400 -0.085 0.000 2.498 202 D HA 0.150 4.790 4.640 -0.000 0.000 0.229 202 D C 0.296 176.546 176.300 -0.083 0.000 1.188 202 D CA -0.072 53.849 54.000 -0.132 0.000 1.028 202 D CB -0.142 40.607 40.800 -0.084 0.000 1.087 202 D HN 0.806 nan 8.370 nan 0.000 0.510 203 H N 0.203 119.249 119.070 -0.041 0.000 2.615 203 H HA 0.738 5.294 4.556 -0.000 0.000 0.346 203 H C -2.554 172.756 175.328 -0.030 0.000 1.200 203 H CA -2.459 53.569 56.048 -0.034 0.000 1.264 203 H CB -0.274 29.467 29.762 -0.036 0.000 1.699 203 H HN 0.009 nan 8.280 nan 0.000 0.567 204 P HA 0.170 nan 4.420 nan 0.000 0.272 204 P C -2.551 174.853 177.300 0.173 0.000 1.230 204 P CA -1.105 62.053 63.100 0.097 0.000 0.788 204 P CB -0.035 31.694 31.700 0.048 0.000 0.949 205 P HA 0.100 nan 4.420 nan 0.000 0.268 205 P C -0.628 176.677 177.300 0.009 0.000 1.204 205 P CA 0.212 63.340 63.100 0.047 0.000 0.768 205 P CB 0.280 31.972 31.700 -0.013 0.000 0.842 206 A N 2.956 125.782 122.820 0.009 0.000 2.425 206 A HA 0.528 4.848 4.320 -0.000 0.000 0.249 206 A C 0.383 177.820 177.584 -0.245 0.000 1.084 206 A CA 0.272 52.209 52.037 -0.166 0.000 0.781 206 A CB -0.294 18.642 19.000 -0.106 0.000 1.019 206 A HN 0.596 nan 8.150 nan 0.000 0.490 207 T N -0.624 113.645 114.554 -0.475 0.000 2.886 207 T HA 0.754 5.104 4.350 -0.000 0.000 0.292 207 T C -0.781 173.554 174.700 -0.609 0.000 1.012 207 T CA -0.468 61.424 62.100 -0.347 0.000 0.982 207 T CB 0.813 69.559 68.868 -0.203 0.000 1.018 207 T HN 0.361 nan 8.240 nan 0.000 0.451 208 F N 1.606 121.484 119.950 -0.119 0.000 2.603 208 F HA 0.710 5.237 4.527 -0.000 0.000 0.317 208 F C -1.949 173.724 175.800 -0.211 0.000 1.066 208 F CA -1.946 55.950 58.000 -0.173 0.000 0.941 208 F CB 1.438 40.328 39.000 -0.182 0.000 1.291 208 F HN 0.523 nan 8.300 nan 0.000 0.472 209 P HA 0.238 nan 4.420 nan 0.000 0.277 209 P C -2.535 174.608 177.300 -0.262 0.000 1.271 209 P CA -1.442 61.504 63.100 -0.256 0.000 0.795 209 P CB 0.366 31.753 31.700 -0.523 0.000 1.101 210 P HA 0.084 nan 4.420 nan 0.000 0.237 210 P C -0.965 176.402 177.300 0.112 0.000 1.723 210 P CA 0.283 63.390 63.100 0.011 0.000 0.882 210 P CB -0.960 30.784 31.700 0.073 0.000 1.810 211 Y N -3.158 117.156 120.300 0.024 0.000 2.677 211 Y HA 0.678 5.228 4.550 -0.000 0.000 0.334 211 Y C -1.673 174.218 175.900 -0.015 0.000 1.196 211 Y CA -1.561 56.549 58.100 0.015 0.000 1.059 211 Y CB 0.476 38.949 38.460 0.022 0.000 1.315 211 Y HN -0.260 nan 8.280 nan 0.000 0.455 212 D N 0.705 121.230 120.400 0.208 0.000 2.342 212 D HA 0.639 5.279 4.640 -0.000 0.000 0.243 212 D C -1.494 174.822 176.300 0.027 0.000 1.019 212 D CA -0.368 53.632 54.000 -0.000 0.000 0.864 212 D CB 2.876 43.653 40.800 -0.038 0.000 1.315 212 D HN 0.526 nan 8.370 nan 0.000 0.468 213 V N 3.176 122.956 119.914 -0.222 0.000 2.555 213 V HA 0.540 4.660 4.120 -0.000 0.000 0.302 213 V C -0.782 175.005 176.094 -0.511 0.000 1.038 213 V CA -0.593 61.608 62.300 -0.165 0.000 0.887 213 V CB 1.489 33.299 31.823 -0.021 0.000 0.991 213 V HN 0.398 nan 8.190 nan 0.000 0.434 214 F N 2.815 122.794 119.950 0.047 0.000 2.569 214 F HA 0.673 5.200 4.527 -0.000 0.000 0.312 214 F C -1.835 173.976 175.800 0.018 0.000 1.109 214 F CA -1.993 56.024 58.000 0.028 0.000 0.919 214 F CB 1.226 40.248 39.000 0.037 0.000 1.211 214 F HN 0.361 nan 8.300 nan 0.000 0.446 215 P HA 0.139 nan 4.420 nan 0.000 0.268 215 P C -0.703 176.614 177.300 0.028 0.000 1.208 215 P CA -0.432 62.767 63.100 0.165 0.000 0.777 215 P CB 0.626 32.374 31.700 0.080 0.000 0.875 216 V N 1.974 121.889 119.914 0.001 0.000 2.617 216 V HA -0.039 4.080 4.120 -0.000 0.000 0.304 216 V C 0.038 175.993 176.094 -0.230 0.000 1.040 216 V CA 0.192 62.387 62.300 -0.176 0.000 1.149 216 V CB 0.220 31.965 31.823 -0.130 0.000 0.914 216 V HN 0.553 nan 8.190 nan 0.000 0.487 217 D N 7.944 128.212 120.400 -0.220 0.000 2.396 217 D HA 0.400 5.040 4.640 -0.000 0.000 0.225 217 D C -1.635 174.514 176.300 -0.252 0.000 1.121 217 D CA -2.272 51.615 54.000 -0.187 0.000 0.853 217 D CB 1.850 42.591 40.800 -0.098 0.000 1.043 217 D HN 0.351 nan 8.370 nan 0.000 0.500 218 P HA -0.132 nan 4.420 nan 0.000 0.218 218 P C 0.887 178.132 177.300 -0.092 0.000 1.146 218 P CA 1.111 64.014 63.100 -0.329 0.000 0.813 218 P CB 0.235 31.795 31.700 -0.233 0.000 0.778 219 A N -0.277 122.495 122.820 -0.080 0.000 2.121 219 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 219 A C 1.912 179.477 177.584 -0.031 0.000 1.154 219 A CA 0.968 52.980 52.037 -0.043 0.000 0.679 219 A CB -0.742 18.232 19.000 -0.043 0.000 0.795 219 A HN 0.175 nan 8.150 nan 0.000 0.458 220 R N -0.545 119.948 120.500 -0.012 0.000 2.334 220 R HA 0.114 4.454 4.340 -0.000 0.000 0.220 220 R C -0.517 175.844 176.300 0.102 0.000 0.917 220 R CA 0.276 56.390 56.100 0.024 0.000 1.073 220 R CB 0.131 30.485 30.300 0.091 0.000 1.056 220 R HN 0.265 nan 8.270 nan 0.000 0.506 221 T N 2.029 116.657 114.554 0.123 0.000 2.841 221 T HA 0.329 4.679 4.350 -0.000 0.000 0.283 221 T C -2.574 172.191 174.700 0.110 0.000 1.000 221 T CA -1.671 60.557 62.100 0.212 0.000 0.977 221 T CB 2.435 71.552 68.868 0.415 0.000 0.979 221 T HN -0.181 nan 8.240 nan 0.000 0.446 222 P HA 0.163 nan 4.420 nan 0.000 0.266 222 P C 0.597 177.903 177.300 0.011 0.000 1.195 222 P CA -0.104 62.899 63.100 -0.162 0.000 0.768 222 P CB 0.414 31.789 31.700 -0.542 0.000 0.838 223 A N 7.039 129.855 122.820 -0.006 0.000 1.903 223 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 223 A C -0.193 177.511 177.584 0.200 0.000 1.191 223 A CA 1.930 54.027 52.037 0.101 0.000 0.638 223 A CB -2.499 16.537 19.000 0.059 0.000 0.823 223 A HN 0.561 nan 8.150 nan 0.000 0.451 224 P HA 0.027 nan 4.420 nan 0.000 0.226 224 P C 1.114 178.477 177.300 0.105 0.000 1.153 224 P CA 1.688 64.764 63.100 -0.040 0.000 0.777 224 P CB -0.176 31.315 31.700 -0.348 0.000 0.794 225 G N -0.609 108.255 108.800 0.107 0.000 2.232 225 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.226 225 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.226 225 G C 0.401 175.292 174.900 -0.014 0.000 0.996 225 G CA 0.297 45.287 45.100 -0.184 0.000 0.626 225 G HN 0.621 nan 8.290 nan 0.000 0.509 226 T N -0.559 114.071 114.554 0.126 0.000 2.899 226 T HA 0.699 5.049 4.350 -0.000 0.000 0.284 226 T C 1.394 176.268 174.700 0.290 0.000 1.004 226 T CA -0.238 62.000 62.100 0.229 0.000 1.043 226 T CB 1.827 70.851 68.868 0.260 0.000 1.013 226 T HN 0.250 nan 8.240 nan 0.000 0.518 227 L N 0.833 122.222 121.223 0.277 0.000 2.616 227 L HA 0.267 4.607 4.340 -0.000 0.000 0.229 227 L C 0.900 177.934 176.870 0.274 0.000 1.110 227 L CA -0.157 54.838 54.840 0.258 0.000 0.884 227 L CB -0.040 42.146 42.059 0.212 0.000 1.115 227 L HN 0.979 nan 8.230 nan 0.000 0.481 228 S N -2.587 113.245 115.700 0.220 0.000 2.567 228 S HA 0.295 4.765 4.470 -0.000 0.000 0.270 228 S C -0.667 173.829 174.600 -0.173 0.000 1.152 228 S CA -0.704 57.516 58.200 0.033 0.000 0.835 228 S CB 1.821 65.055 63.200 0.056 0.000 1.115 228 S HN -0.071 nan 8.310 nan 0.000 0.459 229 S N 0.264 115.773 115.700 -0.318 0.000 2.548 229 S HA 0.569 5.039 4.470 -0.000 0.000 0.277 229 S C 0.876 175.382 174.600 -0.157 0.000 1.315 229 S CA -0.062 57.944 58.200 -0.323 0.000 1.050 229 S CB 0.553 63.566 63.200 -0.312 0.000 0.918 229 S HN 1.548 nan 8.310 nan 0.000 0.497 230 A N 4.511 127.208 122.820 -0.205 0.000 2.460 230 A HA 0.258 4.578 4.320 -0.000 0.000 0.258 230 A C 1.745 179.238 177.584 -0.152 0.000 1.300 230 A CA -0.093 51.853 52.037 -0.151 0.000 0.913 230 A CB -0.308 18.561 19.000 -0.219 0.000 1.031 230 A HN 0.956 nan 8.150 nan 0.000 0.512 231 K N 0.632 120.943 120.400 -0.149 0.000 2.089 231 K HA -0.196 4.123 4.320 -0.000 0.000 0.210 231 K C 1.561 178.118 176.600 -0.072 0.000 1.048 231 K CA 2.070 58.291 56.287 -0.109 0.000 0.926 231 K CB -0.197 32.248 32.500 -0.093 0.000 0.714 231 K HN 0.539 nan 8.250 nan 0.000 0.448 232 T N -1.841 112.676 114.554 -0.060 0.000 3.188 232 T HA 0.378 4.728 4.350 -0.000 0.000 0.250 232 T C 0.369 175.032 174.700 -0.062 0.000 1.077 232 T CA -0.111 61.957 62.100 -0.053 0.000 0.967 232 T CB 0.216 69.056 68.868 -0.047 0.000 1.006 232 T HN 0.261 nan 8.240 nan 0.000 0.552 233 A N 1.758 124.546 122.820 -0.053 0.000 2.425 233 A HA 0.636 4.956 4.320 -0.000 0.000 0.242 233 A C 0.614 178.175 177.584 -0.038 0.000 1.077 233 A CA -0.257 51.755 52.037 -0.043 0.000 0.781 233 A CB 0.181 19.176 19.000 -0.008 0.000 1.020 233 A HN 0.997 nan 8.150 nan 0.000 0.494 234 S N 0.379 116.054 115.700 -0.042 0.000 2.565 234 S HA 0.461 4.931 4.470 -0.000 0.000 0.269 234 S C 0.430 175.008 174.600 -0.037 0.000 1.153 234 S CA -0.317 57.862 58.200 -0.035 0.000 0.835 234 S CB 1.275 64.451 63.200 -0.040 0.000 1.122 234 S HN 0.883 nan 8.310 nan 0.000 0.462 235 R N 0.487 120.970 120.500 -0.029 0.000 2.127 235 R HA -0.108 4.231 4.340 -0.000 0.000 0.238 235 R C 1.197 177.472 176.300 -0.040 0.000 1.134 235 R CA 2.078 58.159 56.100 -0.032 0.000 0.975 235 R CB -0.381 29.902 30.300 -0.027 0.000 0.865 235 R HN 0.755 nan 8.270 nan 0.000 0.447 236 E N 0.635 120.812 120.200 -0.038 0.000 2.077 236 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 236 E C 1.806 178.378 176.600 -0.048 0.000 0.989 236 E CA 1.518 57.895 56.400 -0.038 0.000 0.800 236 E CB 0.014 29.694 29.700 -0.033 0.000 0.746 236 E HN 0.343 nan 8.360 nan 0.000 0.452 237 K N -0.353 120.011 120.400 -0.061 0.000 2.097 237 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 237 K C 2.178 178.721 176.600 -0.094 0.000 1.050 237 K CA 1.086 57.324 56.287 -0.081 0.000 0.938 237 K CB -0.303 32.131 32.500 -0.110 0.000 0.718 237 K HN 0.221 nan 8.250 nan 0.000 0.442 238 G N 1.696 110.442 108.800 -0.089 0.000 2.418 238 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 238 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 238 G C 1.185 176.035 174.900 -0.083 0.000 1.158 238 G CA 0.672 45.712 45.100 -0.101 0.000 0.771 238 G HN 0.324 nan 8.290 nan 0.000 0.545 239 E N -0.285 119.879 120.200 -0.060 0.000 2.106 239 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 239 E C 2.359 178.938 176.600 -0.035 0.000 0.984 239 E CA 0.595 56.967 56.400 -0.047 0.000 0.806 239 E CB -0.139 29.538 29.700 -0.039 0.000 0.750 239 E HN 0.352 nan 8.360 nan 0.000 0.458 240 L N 1.267 122.470 121.223 -0.033 0.000 2.027 240 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 240 L C 2.042 178.914 176.870 0.003 0.000 1.074 240 L CA 1.543 56.377 54.840 -0.011 0.000 0.745 240 L CB -0.354 41.699 42.059 -0.010 0.000 0.898 240 L HN 0.088 nan 8.230 nan 0.000 0.433 241 I N -0.948 119.605 120.570 -0.029 0.000 2.163 241 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 241 I C 2.432 178.560 176.117 0.019 0.000 1.085 241 I CA 1.436 62.723 61.300 -0.020 0.000 1.347 241 I CB -0.484 37.376 38.000 -0.235 0.000 1.044 241 I HN 0.348 nan 8.210 nan 0.000 0.408 242 L N 1.083 122.289 121.223 -0.028 0.000 2.012 242 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 242 L C 2.441 179.310 176.870 -0.001 0.000 1.073 242 L CA 2.054 56.880 54.840 -0.023 0.000 0.748 242 L CB -0.663 41.366 42.059 -0.050 0.000 0.891 242 L HN 0.184 nan 8.230 nan 0.000 0.431 243 E N -0.860 119.342 120.200 0.004 0.000 2.072 243 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 243 E C 2.065 178.689 176.600 0.040 0.000 0.985 243 E CA 1.642 58.049 56.400 0.012 0.000 0.801 243 E CB -0.376 29.329 29.700 0.008 0.000 0.750 243 E HN 0.352 nan 8.360 nan 0.000 0.452 244 V N -0.183 119.774 119.914 0.071 0.000 2.343 244 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 244 V C 2.528 178.709 176.094 0.144 0.000 1.051 244 V CA 1.765 64.135 62.300 0.118 0.000 1.036 244 V CB -0.545 31.373 31.823 0.158 0.000 0.654 244 V HN 0.447 nan 8.190 nan 0.000 0.451 245 C N -0.687 118.697 119.300 0.140 0.000 2.462 245 C HA -0.082 4.378 4.460 -0.000 0.000 0.278 245 C C 2.753 177.712 174.990 -0.052 0.000 1.253 245 C CA 0.770 59.850 59.018 0.103 0.000 1.713 245 C CB -0.769 27.072 27.740 0.169 0.000 2.049 245 C HN 0.430 nan 8.230 nan 0.000 0.477 246 V N 0.908 120.801 119.914 -0.035 0.000 2.332 246 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 246 V C 2.522 178.584 176.094 -0.053 0.000 1.055 246 V CA 2.367 64.628 62.300 -0.065 0.000 1.038 246 V CB -0.881 30.915 31.823 -0.046 0.000 0.651 246 V HN 0.549 nan 8.190 nan 0.000 0.450 247 Q N 0.974 120.770 119.800 -0.006 0.000 2.020 247 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 247 Q C 2.215 178.242 176.000 0.044 0.000 0.982 247 Q CA 2.384 58.199 55.803 0.021 0.000 0.838 247 Q CB -1.081 27.684 28.738 0.045 0.000 0.899 247 Q HN 0.519 nan 8.270 nan 0.000 0.423 248 G N 0.474 109.332 108.800 0.096 0.000 2.418 248 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 248 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 248 G C 1.474 176.436 174.900 0.102 0.000 1.158 248 G CA 1.041 46.294 45.100 0.256 0.000 0.771 248 G HN 0.423 nan 8.290 nan 0.000 0.545 249 I N 1.248 121.594 120.570 -0.372 0.000 2.252 249 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 249 I C 3.283 179.322 176.117 -0.130 0.000 1.102 249 I CA 0.829 61.829 61.300 -0.499 0.000 1.385 249 I CB -0.224 37.409 38.000 -0.612 0.000 1.064 249 I HN 0.236 nan 8.210 nan 0.000 0.414 250 A N 0.694 123.466 122.820 -0.081 0.000 1.908 250 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 250 A C 1.944 179.540 177.584 0.019 0.000 1.181 250 A CA 2.114 54.138 52.037 -0.022 0.000 0.627 250 A CB -0.588 18.399 19.000 -0.021 0.000 0.818 250 A HN 0.335 nan 8.150 nan 0.000 0.445 251 D N 0.055 120.479 120.400 0.040 0.000 2.117 251 D HA -0.056 4.583 4.640 -0.000 0.000 0.197 251 D C 2.265 178.610 176.300 0.074 0.000 0.987 251 D CA 1.572 55.609 54.000 0.062 0.000 0.829 251 D CB -0.495 40.355 40.800 0.084 0.000 0.961 251 D HN 0.421 nan 8.370 nan 0.000 0.460 252 A N 0.804 123.696 122.820 0.120 0.000 1.877 252 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 252 A C 2.394 180.009 177.584 0.052 0.000 1.186 252 A CA 0.985 53.094 52.037 0.120 0.000 0.620 252 A CB -0.752 18.404 19.000 0.260 0.000 0.822 252 A HN 0.209 nan 8.150 nan 0.000 0.443 253 I N -1.043 119.572 120.570 0.076 0.000 2.286 253 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 253 I C 2.758 178.941 176.117 0.109 0.000 1.115 253 I CA 1.403 62.783 61.300 0.133 0.000 1.392 253 I CB -0.372 37.726 38.000 0.162 0.000 1.065 253 I HN 0.292 nan 8.210 nan 0.000 0.418 254 R N 0.422 120.962 120.500 0.067 0.000 2.096 254 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 254 R C 2.249 178.562 176.300 0.022 0.000 1.127 254 R CA 1.525 57.655 56.100 0.050 0.000 0.968 254 R CB -0.215 30.105 30.300 0.034 0.000 0.861 254 R HN 0.276 nan 8.270 nan 0.000 0.440 255 E N 0.835 121.034 120.200 -0.002 0.000 2.072 255 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 255 E C 1.540 178.083 176.600 -0.097 0.000 0.982 255 E CA 1.337 57.718 56.400 -0.033 0.000 0.803 255 E CB 0.145 29.830 29.700 -0.024 0.000 0.755 255 E HN 0.152 nan 8.360 nan 0.000 0.453 256 E N -0.752 119.333 120.200 -0.192 0.000 2.170 256 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 256 E C -0.050 176.212 176.600 -0.563 0.000 0.981 256 E CA 0.485 56.619 56.400 -0.444 0.000 0.830 256 E CB 0.096 29.378 29.700 -0.698 0.000 0.775 256 E HN 0.255 nan 8.360 nan 0.000 0.470 257 F N 1.940 121.884 119.950 -0.010 0.000 2.471 257 F HA 0.283 4.810 4.527 -0.000 0.000 0.318 257 F C -2.130 173.656 175.800 -0.023 0.000 1.308 257 F CA -3.029 54.956 58.000 -0.024 0.000 1.162 257 F CB 0.704 39.684 39.000 -0.034 0.000 1.383 257 F HN -0.205 nan 8.300 nan 0.000 0.552 258 P HA 0.138 nan 4.420 nan 0.000 0.271 258 P C -2.072 175.262 177.300 0.057 0.000 1.218 258 P CA -0.743 62.394 63.100 0.062 0.000 0.780 258 P CB 0.573 32.290 31.700 0.028 0.000 0.901 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.110 63.100 0.016 0.000 0.800 259 P CB 0.000 31.704 31.700 0.006 0.000 0.726