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 1rrv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVLLSVCGT RGDVEIGVAL ADRLKALGVQ TRMCAPPAAE ERLAEVGVPH DATA SEQUENCE VPVGLPQHMM LQEGMPPPPP EEEQRLAAMT VEMQFDAVPG AAEGCAAVVA DATA SEQUENCE VGDLAAATGV RSVAEKLGLP FFYSVPSPVY LASPHLPPAY DEPTTPGVTD DATA SEQUENCE IRVLWEERAA RFADRYGPTL NRRRAEIGLP PVEDVFGYGH GERPLLAADP DATA SEQUENCE VLAPLQPDVD AVQTGAWLLS DERPLPPELE AFLAAGSPPV HIGFGSSSGR DATA SEQUENCE GIADAAKVAV EAIRAQGRRV ILSRGWTELV LPDDRDDCFA IDEVNFQALF DATA SEQUENCE RRVAAVIHHG SAGTEHVATR AGVPQLVIPR NTDQPYFAGR VAALGIGVAH DATA SEQUENCE DGPTPTFESL SAALTTVLAP ETRARAEAVA GMVLTDGAAA AADLVLAAVG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 R N 2.552 123.046 120.500 -0.009 0.000 2.725 2 R HA 0.864 5.204 4.340 0.000 0.000 0.277 2 R C -2.210 174.086 176.300 -0.007 0.000 0.987 2 R CA -0.594 55.500 56.100 -0.010 0.000 0.901 2 R CB 2.469 32.767 30.300 -0.003 0.000 1.207 2 R HN 0.531 nan 8.270 nan 0.000 0.463 3 V N 4.541 124.446 119.914 -0.015 0.000 2.540 3 V HA 0.392 4.512 4.120 0.000 0.000 0.302 3 V C -0.713 175.382 176.094 0.003 0.000 1.035 3 V CA -0.954 61.339 62.300 -0.011 0.000 0.873 3 V CB 1.626 33.421 31.823 -0.047 0.000 0.992 3 V HN 0.608 nan 8.190 nan 0.000 0.428 4 L N 6.267 127.506 121.223 0.026 0.000 2.264 4 L HA 0.565 4.905 4.340 0.000 0.000 0.289 4 L C -0.658 176.241 176.870 0.047 0.000 1.044 4 L CA 0.228 55.090 54.840 0.037 0.000 0.807 4 L CB 0.780 42.869 42.059 0.050 0.000 1.192 4 L HN 0.542 nan 8.230 nan 0.000 0.425 5 L N 4.638 125.884 121.223 0.039 0.000 2.272 5 L HA 0.489 4.829 4.340 0.000 0.000 0.289 5 L C 0.124 177.029 176.870 0.058 0.000 1.032 5 L CA -0.269 54.599 54.840 0.047 0.000 0.810 5 L CB 1.538 43.615 42.059 0.030 0.000 1.205 5 L HN 0.669 nan 8.230 nan 0.000 0.422 6 S N 3.067 118.813 115.700 0.076 0.000 2.498 6 S HA 0.700 5.170 4.470 0.000 0.000 0.317 6 S C -0.710 173.928 174.600 0.064 0.000 1.090 6 S CA -0.491 57.753 58.200 0.073 0.000 1.089 6 S CB 1.166 64.419 63.200 0.089 0.000 0.997 6 S HN 0.288 nan 8.310 nan 0.000 0.470 7 V N 4.403 124.341 119.914 0.041 0.000 2.588 7 V HA 0.545 4.665 4.120 0.000 0.000 0.304 7 V C -0.440 175.662 176.094 0.013 0.000 1.042 7 V CA -0.822 61.488 62.300 0.017 0.000 0.877 7 V CB 1.461 33.277 31.823 -0.012 0.000 0.996 7 V HN 0.972 nan 8.190 nan 0.000 0.425 8 C N 4.771 124.077 119.300 0.009 0.000 2.814 8 C HA 0.897 5.357 4.460 0.000 0.000 0.269 8 C C 0.510 175.494 174.990 -0.010 0.000 1.090 8 C CA 0.501 59.523 59.018 0.007 0.000 1.492 8 C CB -1.016 26.736 27.740 0.020 0.000 1.825 8 C HN 1.198 nan 8.230 nan 0.000 0.442 9 G N 2.959 111.741 108.800 -0.031 0.000 2.500 9 G HA2 0.638 4.598 3.960 0.000 0.000 0.299 9 G HA3 0.638 4.598 3.960 0.000 0.000 0.299 9 G C -0.297 174.562 174.900 -0.069 0.000 1.242 9 G CA 0.405 45.478 45.100 -0.044 0.000 0.859 9 G HN 0.777 nan 8.290 nan 0.000 0.481 10 T N -1.927 112.583 114.554 -0.074 0.000 2.891 10 T HA 0.447 4.797 4.350 0.000 0.000 0.294 10 T C 1.598 176.240 174.700 -0.096 0.000 1.065 10 T CA 0.415 62.452 62.100 -0.105 0.000 0.936 10 T CB 1.345 70.160 68.868 -0.088 0.000 1.415 10 T HN 0.621 nan 8.240 nan 0.000 0.572 11 R N 0.522 120.960 120.500 -0.104 0.000 2.112 11 R HA -0.044 4.296 4.340 0.000 0.000 0.242 11 R C 2.567 178.824 176.300 -0.071 0.000 1.137 11 R CA 2.487 58.532 56.100 -0.091 0.000 0.944 11 R CB -1.498 28.753 30.300 -0.081 0.000 0.857 11 R HN 0.848 nan 8.270 nan 0.000 0.435 12 G N 0.102 108.877 108.800 -0.041 0.000 2.469 12 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 12 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 12 G C 1.012 175.862 174.900 -0.083 0.000 1.150 12 G CA 1.216 46.289 45.100 -0.045 0.000 0.763 12 G HN 0.428 nan 8.290 nan 0.000 0.561 13 D N 0.124 120.471 120.400 -0.089 0.000 2.149 13 D HA -0.061 4.579 4.640 0.000 0.000 0.201 13 D C 2.766 179.012 176.300 -0.091 0.000 0.972 13 D CA 0.703 54.636 54.000 -0.112 0.000 0.835 13 D CB -0.209 40.530 40.800 -0.103 0.000 0.966 13 D HN 0.221 nan 8.370 nan 0.000 0.476 14 V N 1.284 121.148 119.914 -0.083 0.000 2.343 14 V HA -0.227 3.893 4.120 0.000 0.000 0.247 14 V C 2.475 178.528 176.094 -0.068 0.000 1.051 14 V CA 1.631 63.882 62.300 -0.081 0.000 1.036 14 V CB -0.375 31.387 31.823 -0.102 0.000 0.654 14 V HN 0.057 nan 8.190 nan 0.000 0.451 15 E N 0.251 120.408 120.200 -0.071 0.000 2.153 15 E HA -0.173 4.177 4.350 0.000 0.000 0.194 15 E C 1.950 178.536 176.600 -0.024 0.000 0.988 15 E CA 1.338 57.703 56.400 -0.058 0.000 0.811 15 E CB -0.331 29.328 29.700 -0.070 0.000 0.746 15 E HN 0.607 nan 8.360 nan 0.000 0.466 16 I N -0.398 120.154 120.570 -0.031 0.000 2.226 16 I HA -0.196 3.974 4.170 0.000 0.000 0.245 16 I C 2.292 178.511 176.117 0.170 0.000 1.100 16 I CA 1.275 62.591 61.300 0.027 0.000 1.374 16 I CB -0.539 37.371 38.000 -0.151 0.000 1.057 16 I HN 0.257 nan 8.210 nan 0.000 0.413 17 G N 0.225 109.074 108.800 0.082 0.000 2.408 17 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 17 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 17 G C 1.706 176.633 174.900 0.045 0.000 1.150 17 G CA 0.629 45.788 45.100 0.098 0.000 0.776 17 G HN 0.233 nan 8.290 nan 0.000 0.542 18 V N 1.509 121.427 119.914 0.006 0.000 2.407 18 V HA -0.129 3.991 4.120 0.000 0.000 0.248 18 V C 3.303 179.385 176.094 -0.020 0.000 1.055 18 V CA 1.923 64.210 62.300 -0.022 0.000 1.049 18 V CB -0.715 31.082 31.823 -0.042 0.000 0.662 18 V HN 0.469 nan 8.190 nan 0.000 0.455 19 A N -0.202 122.624 122.820 0.010 0.000 1.902 19 A HA -0.197 4.123 4.320 0.000 0.000 0.217 19 A C 2.150 179.694 177.584 -0.067 0.000 1.181 19 A CA 2.095 54.130 52.037 -0.002 0.000 0.623 19 A CB -0.523 18.517 19.000 0.066 0.000 0.818 19 A HN 0.461 nan 8.150 nan 0.000 0.443 20 L N -0.482 120.696 121.223 -0.075 0.000 2.109 20 L HA 0.064 4.404 4.340 0.000 0.000 0.207 20 L C 2.609 179.372 176.870 -0.178 0.000 1.086 20 L CA 1.949 56.638 54.840 -0.252 0.000 0.760 20 L CB -0.766 41.088 42.059 -0.341 0.000 0.910 20 L HN 0.323 nan 8.230 nan 0.000 0.437 21 A N -0.796 121.965 122.820 -0.099 0.000 1.877 21 A HA -0.259 4.061 4.320 0.000 0.000 0.216 21 A C 2.179 179.713 177.584 -0.084 0.000 1.186 21 A CA 1.829 53.818 52.037 -0.081 0.000 0.620 21 A CB -0.970 18.000 19.000 -0.050 0.000 0.822 21 A HN 0.587 nan 8.150 nan 0.000 0.443 22 D N -0.356 119.998 120.400 -0.077 0.000 2.092 22 D HA -0.224 4.416 4.640 0.000 0.000 0.193 22 D C 2.147 178.394 176.300 -0.088 0.000 0.994 22 D CA 1.741 55.698 54.000 -0.071 0.000 0.828 22 D CB -0.153 40.610 40.800 -0.062 0.000 0.963 22 D HN 0.263 nan 8.370 nan 0.000 0.450 23 R N 0.700 121.130 120.500 -0.117 0.000 2.091 23 R HA -0.054 4.286 4.340 0.000 0.000 0.238 23 R C 2.594 178.813 176.300 -0.136 0.000 1.136 23 R CA 1.045 57.063 56.100 -0.137 0.000 0.959 23 R CB -1.008 29.176 30.300 -0.194 0.000 0.856 23 R HN 0.287 nan 8.270 nan 0.000 0.437 24 L N 0.204 121.339 121.223 -0.146 0.000 2.083 24 L HA -0.196 4.144 4.340 0.000 0.000 0.209 24 L C 2.605 179.419 176.870 -0.093 0.000 1.083 24 L CA 1.818 56.579 54.840 -0.131 0.000 0.752 24 L CB -0.491 41.489 42.059 -0.131 0.000 0.899 24 L HN 0.200 nan 8.230 nan 0.000 0.433 25 K N 0.240 120.592 120.400 -0.080 0.000 2.057 25 K HA -0.110 4.210 4.320 0.000 0.000 0.207 25 K C 2.090 178.655 176.600 -0.058 0.000 1.049 25 K CA 1.122 57.373 56.287 -0.060 0.000 0.931 25 K CB -0.482 31.987 32.500 -0.052 0.000 0.714 25 K HN 0.459 nan 8.250 nan 0.000 0.440 26 A N 0.516 123.297 122.820 -0.064 0.000 2.019 26 A HA 0.091 4.411 4.320 0.000 0.000 0.219 26 A C 2.124 179.672 177.584 -0.059 0.000 1.164 26 A CA 1.575 53.577 52.037 -0.058 0.000 0.644 26 A CB -0.456 18.506 19.000 -0.063 0.000 0.805 26 A HN 0.480 nan 8.150 nan 0.000 0.449 27 L N -1.147 120.035 121.223 -0.069 0.000 2.612 27 L HA 0.194 4.534 4.340 0.000 0.000 0.230 27 L C 1.589 178.426 176.870 -0.056 0.000 1.140 27 L CA 0.453 55.253 54.840 -0.067 0.000 0.896 27 L CB -0.253 41.755 42.059 -0.085 0.000 1.065 27 L HN 0.573 nan 8.230 nan 0.000 0.447 28 G N 0.241 109.011 108.800 -0.050 0.000 2.148 28 G HA2 -0.246 3.714 3.960 0.000 0.000 0.254 28 G HA3 -0.246 3.714 3.960 0.000 0.000 0.254 28 G C 0.125 175.000 174.900 -0.041 0.000 0.981 28 G CA 0.082 45.157 45.100 -0.041 0.000 0.670 28 G HN 0.139 nan 8.290 nan 0.000 0.528 29 V N 0.741 120.624 119.914 -0.051 0.000 2.394 29 V HA 0.781 4.901 4.120 0.000 0.000 0.282 29 V C 0.816 176.882 176.094 -0.046 0.000 1.031 29 V CA 0.277 62.547 62.300 -0.050 0.000 0.881 29 V CB 1.091 32.875 31.823 -0.066 0.000 0.982 29 V HN 0.932 nan 8.190 nan 0.000 0.451 30 Q N 2.546 122.325 119.800 -0.034 0.000 2.354 30 Q HA 0.635 4.975 4.340 0.000 0.000 0.244 30 Q C 0.228 176.211 176.000 -0.028 0.000 0.969 30 Q CA 0.017 55.804 55.803 -0.027 0.000 0.885 30 Q CB 1.135 29.862 28.738 -0.018 0.000 1.241 30 Q HN 1.016 nan 8.270 nan 0.000 0.461 31 T N -1.791 112.749 114.554 -0.023 0.000 2.883 31 T HA 0.817 5.167 4.350 0.000 0.000 0.296 31 T C -0.520 174.177 174.700 -0.004 0.000 1.117 31 T CA -0.888 61.201 62.100 -0.019 0.000 1.006 31 T CB 1.898 70.747 68.868 -0.031 0.000 1.191 31 T HN 0.864 nan 8.240 nan 0.000 0.508 32 R N 0.848 121.352 120.500 0.006 0.000 2.740 32 R HA 0.746 5.086 4.340 0.000 0.000 0.273 32 R C -1.763 174.556 176.300 0.032 0.000 0.998 32 R CA -1.028 55.085 56.100 0.022 0.000 0.900 32 R CB 2.332 32.645 30.300 0.023 0.000 1.223 32 R HN 0.843 nan 8.270 nan 0.000 0.466 33 M N 3.587 123.219 119.600 0.055 0.000 2.224 33 M HA 0.379 4.859 4.480 0.000 0.000 0.281 33 M C -1.723 174.651 176.300 0.123 0.000 1.025 33 M CA -0.553 54.786 55.300 0.065 0.000 0.954 33 M CB 1.608 34.226 32.600 0.030 0.000 1.639 33 M HN 0.686 nan 8.290 nan 0.000 0.461 34 C N 4.393 123.751 119.300 0.097 0.000 2.394 34 C HA 0.916 5.377 4.460 0.000 0.000 0.362 34 C C 0.331 175.391 174.990 0.116 0.000 1.268 34 C CA -0.198 58.888 59.018 0.112 0.000 1.828 34 C CB -0.649 27.128 27.740 0.062 0.000 2.442 34 C HN 0.827 nan 8.230 nan 0.000 0.549 35 A N 5.540 128.478 122.820 0.196 0.000 2.609 35 A HA 0.876 5.196 4.320 0.000 0.000 0.291 35 A C -3.056 174.652 177.584 0.206 0.000 1.096 35 A CA -1.289 50.812 52.037 0.107 0.000 0.684 35 A CB 0.823 19.784 19.000 -0.066 0.000 1.282 35 A HN 0.498 nan 8.150 nan 0.000 0.412 36 P HA 0.138 nan 4.420 nan 0.000 0.267 36 P C -1.950 175.443 177.300 0.156 0.000 1.201 36 P CA -0.550 62.596 63.100 0.075 0.000 0.775 36 P CB 0.206 31.902 31.700 -0.007 0.000 0.854 37 P HA -0.238 nan 4.420 nan 0.000 0.216 37 P C 1.134 178.526 177.300 0.154 0.000 1.153 37 P CA 2.100 65.310 63.100 0.182 0.000 0.858 37 P CB -0.456 31.296 31.700 0.086 0.000 0.789 38 A N -0.467 122.386 122.820 0.054 0.000 2.186 38 A HA -0.043 4.277 4.320 0.000 0.000 0.219 38 A C 2.081 179.641 177.584 -0.040 0.000 1.159 38 A CA 1.629 53.670 52.037 0.008 0.000 0.680 38 A CB -1.351 17.626 19.000 -0.037 0.000 0.787 38 A HN 0.225 nan 8.150 nan 0.000 0.467 39 A N -0.747 122.019 122.820 -0.091 0.000 2.218 39 A HA 0.110 4.430 4.320 0.000 0.000 0.209 39 A C 1.698 179.123 177.584 -0.265 0.000 1.168 39 A CA 0.889 52.798 52.037 -0.212 0.000 0.804 39 A CB -0.316 18.497 19.000 -0.312 0.000 0.834 39 A HN 0.657 nan 8.150 nan 0.000 0.482 40 E N 0.357 120.483 120.200 -0.123 0.000 2.035 40 E HA -0.315 4.035 4.350 0.000 0.000 0.204 40 E C 2.176 178.766 176.600 -0.017 0.000 1.025 40 E CA 2.326 58.743 56.400 0.028 0.000 0.835 40 E CB -0.208 29.590 29.700 0.163 0.000 0.764 40 E HN 0.654 nan 8.360 nan 0.000 0.457 41 E N 1.088 121.280 120.200 -0.013 0.000 2.048 41 E HA -0.317 4.033 4.350 0.000 0.000 0.202 41 E C 1.935 178.509 176.600 -0.043 0.000 1.021 41 E CA 2.076 58.464 56.400 -0.019 0.000 0.825 41 E CB -0.892 28.798 29.700 -0.016 0.000 0.756 41 E HN 0.223 nan 8.360 nan 0.000 0.454 42 R N 0.278 120.735 120.500 -0.071 0.000 2.091 42 R HA 0.038 4.378 4.340 0.000 0.000 0.238 42 R C 2.421 178.671 176.300 -0.082 0.000 1.136 42 R CA 1.736 57.787 56.100 -0.082 0.000 0.959 42 R CB -0.819 29.420 30.300 -0.102 0.000 0.856 42 R HN 0.509 nan 8.270 nan 0.000 0.437 43 L N -0.330 120.828 121.223 -0.107 0.000 2.093 43 L HA -0.065 4.275 4.340 0.000 0.000 0.208 43 L C 2.414 179.260 176.870 -0.041 0.000 1.085 43 L CA 1.239 56.023 54.840 -0.092 0.000 0.755 43 L CB -0.556 41.412 42.059 -0.151 0.000 0.904 43 L HN 0.342 nan 8.230 nan 0.000 0.435 44 A N -0.146 122.659 122.820 -0.025 0.000 1.930 44 A HA -0.202 4.118 4.320 0.000 0.000 0.217 44 A C 2.132 179.706 177.584 -0.016 0.000 1.175 44 A CA 1.428 53.462 52.037 -0.006 0.000 0.627 44 A CB -0.356 18.647 19.000 0.005 0.000 0.815 44 A HN 0.440 nan 8.150 nan 0.000 0.443 45 E N -0.235 119.949 120.200 -0.027 0.000 2.110 45 E HA -0.137 4.213 4.350 0.000 0.000 0.193 45 E C 1.758 178.340 176.600 -0.030 0.000 0.988 45 E CA 1.661 58.044 56.400 -0.029 0.000 0.804 45 E CB -0.262 29.415 29.700 -0.039 0.000 0.745 45 E HN 0.658 nan 8.360 nan 0.000 0.458 46 V N -3.004 116.889 119.914 -0.035 0.000 3.647 46 V HA 0.378 4.498 4.120 0.000 0.000 0.279 46 V C 1.168 177.246 176.094 -0.027 0.000 1.314 46 V CA 0.349 62.629 62.300 -0.034 0.000 1.125 46 V CB -0.132 31.666 31.823 -0.042 0.000 0.907 46 V HN 0.251 nan 8.190 nan 0.000 0.434 47 G N 0.562 109.351 108.800 -0.020 0.000 2.246 47 G HA2 -0.187 3.774 3.960 0.000 0.000 0.273 47 G HA3 -0.187 3.774 3.960 0.000 0.000 0.273 47 G C -0.089 174.805 174.900 -0.010 0.000 1.055 47 G CA 0.231 45.324 45.100 -0.012 0.000 0.851 47 G HN 0.899 nan 8.290 nan 0.000 0.500 48 V N 2.215 122.123 119.914 -0.010 0.000 2.347 48 V HA 0.434 4.554 4.120 0.000 0.000 0.280 48 V C -1.236 174.871 176.094 0.022 0.000 1.021 48 V CA -1.694 60.604 62.300 -0.004 0.000 0.847 48 V CB 1.654 33.466 31.823 -0.019 0.000 0.990 48 V HN 0.294 nan 8.190 nan 0.000 0.444 49 P HA -0.021 nan 4.420 nan 0.000 0.261 49 P C -0.556 176.809 177.300 0.109 0.000 1.183 49 P CA 0.368 63.501 63.100 0.055 0.000 0.761 49 P CB 0.279 31.999 31.700 0.032 0.000 0.785 50 H N 2.403 121.470 119.070 -0.005 0.000 2.504 50 H HA 0.374 4.930 4.556 0.000 0.000 0.322 50 H C -1.032 174.295 175.328 -0.001 0.000 1.055 50 H CA -1.010 55.036 56.048 -0.004 0.000 1.231 50 H CB 1.134 30.892 29.762 -0.006 0.000 1.417 50 H HN 0.077 nan 8.280 nan 0.000 0.472 51 V N 8.898 128.828 119.914 0.026 0.000 2.275 51 V HA 0.189 4.309 4.120 0.000 0.000 0.272 51 V C -2.071 173.890 176.094 -0.221 0.000 1.028 51 V CA -1.631 60.592 62.300 -0.128 0.000 0.810 51 V CB 0.885 32.700 31.823 -0.014 0.000 1.043 51 V HN 0.768 nan 8.190 nan 0.000 0.453 52 P HA 0.134 nan 4.420 nan 0.000 0.263 52 P C -0.769 176.495 177.300 -0.062 0.000 1.195 52 P CA 0.341 63.260 63.100 -0.301 0.000 0.762 52 P CB 1.416 32.922 31.700 -0.324 0.000 0.799 53 V N 3.058 122.992 119.914 0.033 0.000 2.733 53 V HA 0.771 4.891 4.120 0.000 0.000 0.306 53 V C 0.381 176.496 176.094 0.036 0.000 1.084 53 V CA 0.244 62.561 62.300 0.028 0.000 0.905 53 V CB 1.453 33.296 31.823 0.033 0.000 1.010 53 V HN 1.084 nan 8.190 nan 0.000 0.424 54 G N 3.395 112.209 108.800 0.023 0.000 2.541 54 G HA2 -0.034 3.926 3.960 0.000 0.000 0.686 54 G HA3 -0.034 3.926 3.960 0.000 0.000 0.686 54 G C -1.056 173.846 174.900 0.004 0.000 1.286 54 G CA -0.822 44.288 45.100 0.017 0.000 0.894 54 G HN 0.754 nan 8.290 nan 0.000 0.575 55 L N 1.924 123.140 121.223 -0.011 0.000 2.464 55 L HA 0.401 4.741 4.340 0.000 0.000 0.264 55 L C -1.129 175.705 176.870 -0.060 0.000 1.199 55 L CA -1.417 53.398 54.840 -0.041 0.000 0.818 55 L CB 0.590 42.618 42.059 -0.051 0.000 1.102 55 L HN 0.520 nan 8.230 nan 0.000 0.473 56 P HA 0.012 nan 4.420 nan 0.000 0.278 56 P C -0.223 177.002 177.300 -0.124 0.000 1.238 56 P CA -0.455 62.587 63.100 -0.097 0.000 0.794 56 P CB 1.019 32.642 31.700 -0.128 0.000 0.955 57 Q N 1.859 121.649 119.800 -0.015 0.000 2.217 57 Q HA -0.245 4.095 4.340 0.000 0.000 0.209 57 Q C 1.821 177.892 176.000 0.118 0.000 0.988 57 Q CA 1.752 57.551 55.803 -0.006 0.000 0.878 57 Q CB -0.327 28.434 28.738 0.039 0.000 0.909 57 Q HN 0.599 nan 8.270 nan 0.000 0.424 58 H N -1.820 117.332 119.070 0.137 0.000 2.559 58 H HA -0.011 4.545 4.556 0.000 0.000 0.273 58 H C 0.981 176.397 175.328 0.146 0.000 1.000 58 H CA 0.601 56.752 56.048 0.172 0.000 1.195 58 H CB 0.085 29.917 29.762 0.118 0.000 1.368 58 H HN 0.298 nan 8.280 nan 0.000 0.592 59 M N 0.673 120.151 119.600 -0.204 0.000 2.428 59 M HA 0.185 4.665 4.480 0.000 0.000 0.239 59 M C 0.336 176.646 176.300 0.017 0.000 1.121 59 M CA -0.171 55.061 55.300 -0.112 0.000 1.019 59 M CB -0.093 32.390 32.600 -0.195 0.000 1.485 59 M HN 0.119 nan 8.290 nan 0.000 0.484 60 M N 1.134 120.778 119.600 0.073 0.000 2.239 60 M HA 0.095 4.575 4.480 0.000 0.000 0.348 60 M C -0.226 176.202 176.300 0.213 0.000 1.239 60 M CA -0.356 55.008 55.300 0.107 0.000 1.114 60 M CB 0.119 32.724 32.600 0.008 0.000 1.641 60 M HN -0.010 nan 8.290 nan 0.000 0.453 61 L N 4.552 125.871 121.223 0.160 0.000 2.265 61 L HA 0.229 4.569 4.340 0.000 0.000 0.288 61 L C 0.141 177.129 176.870 0.198 0.000 1.058 61 L CA 0.283 55.215 54.840 0.153 0.000 0.809 61 L CB 0.615 42.736 42.059 0.102 0.000 1.179 61 L HN 0.610 nan 8.230 nan 0.000 0.429 62 Q N 2.779 122.695 119.800 0.194 0.000 2.368 62 Q HA 0.133 4.473 4.340 0.000 0.000 0.237 62 Q C -0.259 175.814 176.000 0.121 0.000 0.987 62 Q CA -0.325 55.590 55.803 0.186 0.000 0.896 62 Q CB 0.874 29.662 28.738 0.084 0.000 1.241 62 Q HN 0.610 nan 8.270 nan 0.000 0.485 63 E N -0.011 120.261 120.200 0.120 0.000 2.465 63 E HA 0.008 4.358 4.350 0.000 0.000 0.260 63 E C 0.467 177.097 176.600 0.049 0.000 0.980 63 E CA 0.917 57.366 56.400 0.083 0.000 0.927 63 E CB -0.047 29.698 29.700 0.076 0.000 0.934 63 E HN 0.781 nan 8.360 nan 0.000 0.459 64 G N 4.104 112.929 108.800 0.042 0.000 2.284 64 G HA2 -0.238 3.722 3.960 0.000 0.000 0.230 64 G HA3 -0.238 3.722 3.960 0.000 0.000 0.230 64 G C 0.263 175.179 174.900 0.028 0.000 1.021 64 G CA 0.150 45.266 45.100 0.026 0.000 0.619 64 G HN 0.492 nan 8.290 nan 0.000 0.510 65 M N 2.789 122.412 119.600 0.038 0.000 2.245 65 M HA 0.297 4.777 4.480 0.000 0.000 0.344 65 M C -1.617 174.705 176.300 0.036 0.000 1.170 65 M CA -2.212 53.111 55.300 0.037 0.000 1.135 65 M CB -0.448 32.182 32.600 0.050 0.000 1.574 65 M HN 0.217 nan 8.290 nan 0.000 0.452 66 P HA 0.206 nan 4.420 nan 0.000 0.271 66 P C -2.525 174.794 177.300 0.031 0.000 1.216 66 P CA -0.811 62.304 63.100 0.027 0.000 0.771 66 P CB -0.567 31.146 31.700 0.021 0.000 0.864 67 P HA 0.125 nan 4.420 nan 0.000 0.267 67 P C -2.154 175.162 177.300 0.027 0.000 1.200 67 P CA -0.884 62.236 63.100 0.032 0.000 0.772 67 P CB -0.738 30.980 31.700 0.029 0.000 0.855 68 P HA 0.215 nan 4.420 nan 0.000 0.274 68 P C -2.354 174.955 177.300 0.014 0.000 1.237 68 P CA -1.521 61.592 63.100 0.022 0.000 0.793 68 P CB -0.713 31.002 31.700 0.025 0.000 0.977 69 P HA 0.067 nan 4.420 nan 0.000 0.269 69 P C -1.709 175.591 177.300 -0.001 0.000 1.215 69 P CA -1.211 61.892 63.100 0.005 0.000 0.780 69 P CB -0.375 31.328 31.700 0.004 0.000 0.898 70 P HA -0.257 nan 4.420 nan 0.000 0.217 70 P C 1.503 178.792 177.300 -0.019 0.000 1.151 70 P CA 2.357 65.448 63.100 -0.015 0.000 0.849 70 P CB -0.533 31.157 31.700 -0.016 0.000 0.787 71 E N 0.622 120.813 120.200 -0.014 0.000 2.110 71 E HA -0.238 4.112 4.350 0.000 0.000 0.193 71 E C 1.962 178.555 176.600 -0.012 0.000 0.988 71 E CA 1.686 58.077 56.400 -0.015 0.000 0.804 71 E CB -1.290 28.404 29.700 -0.009 0.000 0.745 71 E HN 0.308 nan 8.360 nan 0.000 0.458 72 E N 0.588 120.785 120.200 -0.005 0.000 2.107 72 E HA -0.114 4.236 4.350 0.000 0.000 0.191 72 E C 2.028 178.627 176.600 -0.001 0.000 0.982 72 E CA 1.395 57.795 56.400 0.001 0.000 0.809 72 E CB -0.114 29.591 29.700 0.009 0.000 0.756 72 E HN 0.725 nan 8.360 nan 0.000 0.459 73 E N -0.222 119.973 120.200 -0.008 0.000 2.051 73 E HA -0.255 4.095 4.350 0.000 0.000 0.192 73 E C 2.076 178.653 176.600 -0.040 0.000 0.991 73 E CA 1.340 57.731 56.400 -0.015 0.000 0.799 73 E CB -0.241 29.445 29.700 -0.022 0.000 0.748 73 E HN 0.216 nan 8.360 nan 0.000 0.449 74 Q N 1.209 120.978 119.800 -0.051 0.000 2.096 74 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 74 Q C 2.128 178.101 176.000 -0.044 0.000 0.982 74 Q CA 1.826 57.587 55.803 -0.071 0.000 0.850 74 Q CB -0.279 28.422 28.738 -0.061 0.000 0.901 74 Q HN 0.315 nan 8.270 nan 0.000 0.422 75 R N -0.751 119.736 120.500 -0.021 0.000 2.073 75 R HA -0.037 4.303 4.340 0.000 0.000 0.234 75 R C 2.612 178.918 176.300 0.011 0.000 1.134 75 R CA 1.818 57.916 56.100 -0.005 0.000 0.952 75 R CB -0.439 29.862 30.300 0.001 0.000 0.850 75 R HN 0.483 nan 8.270 nan 0.000 0.433 76 L N -0.129 121.103 121.223 0.016 0.000 2.017 76 L HA -0.156 4.184 4.340 0.000 0.000 0.208 76 L C 2.694 179.606 176.870 0.070 0.000 1.073 76 L CA 1.337 56.201 54.840 0.040 0.000 0.745 76 L CB -0.564 41.521 42.059 0.044 0.000 0.894 76 L HN 0.292 nan 8.230 nan 0.000 0.432 77 A N 0.057 122.901 122.820 0.040 0.000 1.908 77 A HA -0.235 4.085 4.320 0.000 0.000 0.218 77 A C 2.512 180.174 177.584 0.130 0.000 1.181 77 A CA 2.005 54.084 52.037 0.070 0.000 0.627 77 A CB -0.789 18.053 19.000 -0.264 0.000 0.818 77 A HN 0.427 nan 8.150 nan 0.000 0.445 78 A N -0.621 122.227 122.820 0.047 0.000 1.898 78 A HA -0.104 4.216 4.320 0.000 0.000 0.216 78 A C 2.284 179.917 177.584 0.083 0.000 1.181 78 A CA 1.878 53.949 52.037 0.057 0.000 0.620 78 A CB -0.569 18.440 19.000 0.014 0.000 0.819 78 A HN 0.677 nan 8.150 nan 0.000 0.442 79 M N -0.265 119.377 119.600 0.070 0.000 2.065 79 M HA -0.177 4.303 4.480 0.000 0.000 0.259 79 M C 2.008 178.361 176.300 0.088 0.000 1.069 79 M CA 2.508 57.849 55.300 0.068 0.000 1.110 79 M CB -0.735 31.896 32.600 0.051 0.000 1.328 79 M HN 0.386 nan 8.290 nan 0.000 0.405 80 T N 0.717 115.334 114.554 0.106 0.000 2.685 80 T HA -0.167 4.183 4.350 0.000 0.000 0.268 80 T C 1.732 176.487 174.700 0.092 0.000 1.034 80 T CA 1.944 64.103 62.100 0.098 0.000 1.149 80 T CB -0.523 68.425 68.868 0.133 0.000 0.860 80 T HN 0.342 nan 8.240 nan 0.000 0.449 81 V N 1.057 121.054 119.914 0.138 0.000 2.379 81 V HA -0.053 4.067 4.120 0.000 0.000 0.243 81 V C 2.474 178.735 176.094 0.278 0.000 1.035 81 V CA 1.308 63.718 62.300 0.184 0.000 1.035 81 V CB -0.475 31.481 31.823 0.223 0.000 0.673 81 V HN 0.498 nan 8.190 nan 0.000 0.457 82 E N 0.874 121.202 120.200 0.213 0.000 2.110 82 E HA -0.248 4.102 4.350 0.000 0.000 0.193 82 E C 2.244 178.959 176.600 0.191 0.000 0.988 82 E CA 1.830 58.360 56.400 0.217 0.000 0.804 82 E CB -0.309 29.451 29.700 0.100 0.000 0.745 82 E HN 0.714 nan 8.360 nan 0.000 0.458 83 M N 0.306 119.977 119.600 0.118 0.000 2.202 83 M HA -0.162 4.318 4.480 0.000 0.000 0.262 83 M C 1.735 178.071 176.300 0.060 0.000 1.063 83 M CA 1.394 56.740 55.300 0.077 0.000 1.097 83 M CB -0.307 32.324 32.600 0.051 0.000 1.382 83 M HN -0.111 nan 8.290 nan 0.000 0.413 84 Q N 1.071 120.896 119.800 0.041 0.000 2.016 84 Q HA -0.039 4.301 4.340 0.000 0.000 0.200 84 Q C 1.981 177.915 176.000 -0.110 0.000 0.978 84 Q CA 1.772 57.531 55.803 -0.075 0.000 0.833 84 Q CB -0.974 27.651 28.738 -0.188 0.000 0.895 84 Q HN 0.648 nan 8.270 nan 0.000 0.427 85 F N 1.663 121.615 119.950 0.004 0.000 2.333 85 F HA -0.151 4.376 4.527 0.000 0.000 0.300 85 F C 1.739 177.541 175.800 0.004 0.000 1.083 85 F CA 1.085 59.087 58.000 0.002 0.000 1.395 85 F CB 0.020 39.020 39.000 -0.001 0.000 1.056 85 F HN 0.089 nan 8.300 nan 0.000 0.529 86 D N -0.867 119.627 120.400 0.155 0.000 2.301 86 D HA 0.096 4.736 4.640 0.000 0.000 0.206 86 D C 2.155 178.484 176.300 0.049 0.000 0.979 86 D CA 1.070 55.126 54.000 0.093 0.000 0.874 86 D CB -0.017 40.829 40.800 0.076 0.000 0.968 86 D HN 0.263 nan 8.370 nan 0.000 0.510 87 A N 0.374 123.212 122.820 0.030 0.000 1.944 87 A HA 0.070 4.390 4.320 0.000 0.000 0.207 87 A C 2.334 179.920 177.584 0.002 0.000 1.265 87 A CA 0.229 52.273 52.037 0.012 0.000 0.712 87 A CB -0.465 18.540 19.000 0.008 0.000 0.915 87 A HN 0.029 nan 8.150 nan 0.000 0.470 88 V N 1.838 121.742 119.914 -0.018 0.000 2.252 88 V HA -0.203 3.918 4.120 0.000 0.000 0.249 88 V C -0.089 175.998 176.094 -0.013 0.000 1.056 88 V CA 2.681 64.965 62.300 -0.027 0.000 1.022 88 V CB -1.781 29.994 31.823 -0.079 0.000 0.641 88 V HN 0.449 nan 8.190 nan 0.000 0.445 89 P HA -0.187 nan 4.420 nan 0.000 0.215 89 P C 1.759 179.068 177.300 0.014 0.000 1.157 89 P CA 2.386 65.492 63.100 0.010 0.000 0.874 89 P CB -0.342 31.376 31.700 0.030 0.000 0.790 90 G N 0.275 109.083 108.800 0.014 0.000 2.402 90 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 90 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 90 G C 1.866 176.772 174.900 0.011 0.000 1.162 90 G CA 1.044 46.152 45.100 0.012 0.000 0.777 90 G HN 0.379 nan 8.290 nan 0.000 0.539 91 A N 0.997 123.823 122.820 0.010 0.000 2.019 91 A HA 0.355 4.675 4.320 0.000 0.000 0.219 91 A C 2.578 180.173 177.584 0.018 0.000 1.164 91 A CA 1.881 53.926 52.037 0.013 0.000 0.644 91 A CB -0.484 18.526 19.000 0.016 0.000 0.805 91 A HN 0.776 nan 8.150 nan 0.000 0.449 92 A N -0.585 122.245 122.820 0.017 0.000 2.235 92 A HA 0.408 4.728 4.320 0.000 0.000 0.208 92 A C 1.059 178.656 177.584 0.020 0.000 1.172 92 A CA 1.003 53.053 52.037 0.023 0.000 0.786 92 A CB -1.216 17.798 19.000 0.022 0.000 0.804 92 A HN 0.793 nan 8.150 nan 0.000 0.479 93 E N 0.289 120.499 120.200 0.016 0.000 2.729 93 E HA 0.348 4.698 4.350 0.000 0.000 0.246 93 E C 1.090 177.699 176.600 0.014 0.000 0.984 93 E CA 0.341 56.749 56.400 0.014 0.000 0.951 93 E CB -1.446 28.261 29.700 0.012 0.000 0.914 93 E HN 2.001 nan 8.360 nan 0.000 0.509 94 G N 1.167 109.975 108.800 0.014 0.000 2.351 94 G HA2 -0.129 3.831 3.960 0.000 0.000 0.297 94 G HA3 -0.129 3.831 3.960 0.000 0.000 0.297 94 G C 0.228 175.137 174.900 0.014 0.000 1.054 94 G CA 0.184 45.292 45.100 0.013 0.000 1.123 94 G HN 1.136 nan 8.290 nan 0.000 0.512 95 C N -0.835 118.476 119.300 0.020 0.000 2.707 95 C HA 0.837 5.297 4.460 0.000 0.000 0.313 95 C C 1.523 176.531 174.990 0.029 0.000 1.209 95 C CA 0.171 59.203 59.018 0.023 0.000 1.635 95 C CB 1.866 29.624 27.740 0.030 0.000 2.206 95 C HN 1.097 nan 8.230 nan 0.000 0.485 96 A N 0.748 123.586 122.820 0.029 0.000 2.169 96 A HA 0.731 5.051 4.320 0.000 0.000 0.210 96 A C 0.652 178.274 177.584 0.063 0.000 1.168 96 A CA 0.936 52.995 52.037 0.037 0.000 0.813 96 A CB 0.037 19.050 19.000 0.022 0.000 0.861 96 A HN 1.412 nan 8.150 nan 0.000 0.481 97 A N -1.662 121.202 122.820 0.072 0.000 2.586 97 A HA 0.610 4.930 4.320 0.000 0.000 0.290 97 A C -1.593 176.068 177.584 0.128 0.000 1.086 97 A CA -0.320 51.794 52.037 0.127 0.000 0.665 97 A CB 0.719 19.808 19.000 0.148 0.000 1.279 97 A HN 0.587 nan 8.150 nan 0.000 0.423 98 V N 0.123 120.156 119.914 0.199 0.000 2.686 98 V HA 0.652 4.772 4.120 0.000 0.000 0.306 98 V C -0.834 175.371 176.094 0.186 0.000 1.065 98 V CA -0.603 61.815 62.300 0.196 0.000 0.894 98 V CB 1.653 33.634 31.823 0.263 0.000 1.004 98 V HN 0.832 nan 8.190 nan 0.000 0.424 99 V N 3.153 123.131 119.914 0.106 0.000 2.487 99 V HA 0.863 4.983 4.120 0.000 0.000 0.298 99 V C 0.196 176.331 176.094 0.068 0.000 1.028 99 V CA -0.450 61.873 62.300 0.038 0.000 0.860 99 V CB 1.807 33.654 31.823 0.040 0.000 0.991 99 V HN 1.058 nan 8.190 nan 0.000 0.427 100 A N 4.629 127.470 122.820 0.034 0.000 2.337 100 A HA 0.946 5.266 4.320 0.000 0.000 0.329 100 A C -0.911 176.733 177.584 0.100 0.000 1.146 100 A CA -0.562 51.582 52.037 0.179 0.000 0.800 100 A CB 1.664 20.917 19.000 0.422 0.000 1.220 100 A HN 0.711 nan 8.150 nan 0.000 0.472 101 V N 1.399 121.341 119.914 0.047 0.000 2.841 101 V HA 0.834 4.954 4.120 0.000 0.000 0.310 101 V C 0.748 176.816 176.094 -0.044 0.000 1.090 101 V CA 0.577 62.804 62.300 -0.122 0.000 0.930 101 V CB 1.061 32.789 31.823 -0.157 0.000 1.014 101 V HN 2.289 nan 8.190 nan 0.000 0.425 102 G N 3.048 111.780 108.800 -0.114 0.000 2.464 102 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 102 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 102 G C -0.287 174.643 174.900 0.049 0.000 1.186 102 G CA 0.022 45.086 45.100 -0.060 0.000 1.010 102 G HN 0.893 nan 8.290 nan 0.000 0.585 103 D N 0.944 121.367 120.400 0.039 0.000 2.581 103 D HA 0.086 4.726 4.640 0.000 0.000 0.238 103 D C 1.771 178.080 176.300 0.017 0.000 1.145 103 D CA 0.326 54.355 54.000 0.049 0.000 0.866 103 D CB 0.870 41.695 40.800 0.041 0.000 1.151 103 D HN 0.441 nan 8.370 nan 0.000 0.500 104 L N 6.103 127.311 121.223 -0.025 0.000 2.012 104 L HA -0.167 4.173 4.340 0.000 0.000 0.210 104 L C 2.384 179.218 176.870 -0.059 0.000 1.073 104 L CA 2.401 57.094 54.840 -0.245 0.000 0.748 104 L CB -0.823 40.993 42.059 -0.405 0.000 0.891 104 L HN 0.621 nan 8.230 nan 0.000 0.431 105 A N -0.566 122.285 122.820 0.052 0.000 1.883 105 A HA -0.202 4.118 4.320 0.000 0.000 0.217 105 A C 2.463 179.937 177.584 -0.184 0.000 1.186 105 A CA 2.151 53.998 52.037 -0.317 0.000 0.624 105 A CB -1.268 16.989 19.000 -1.237 0.000 0.822 105 A HN 0.583 nan 8.150 nan 0.000 0.444 106 A N -0.239 122.513 122.820 -0.113 0.000 1.908 106 A HA 0.120 4.440 4.320 0.000 0.000 0.218 106 A C 2.516 180.050 177.584 -0.083 0.000 1.181 106 A CA 2.243 54.243 52.037 -0.062 0.000 0.627 106 A CB -1.054 17.936 19.000 -0.015 0.000 0.818 106 A HN 1.151 nan 8.150 nan 0.000 0.445 107 A N -0.160 122.598 122.820 -0.103 0.000 1.933 107 A HA -0.133 4.187 4.320 0.000 0.000 0.218 107 A C 2.451 179.884 177.584 -0.253 0.000 1.175 107 A CA 2.637 54.595 52.037 -0.131 0.000 0.628 107 A CB -1.534 17.260 19.000 -0.344 0.000 0.814 107 A HN 0.853 nan 8.150 nan 0.000 0.444 108 T N -2.540 111.909 114.554 -0.174 0.000 2.759 108 T HA -0.042 4.308 4.350 0.000 0.000 0.269 108 T C 1.852 176.507 174.700 -0.075 0.000 1.042 108 T CA 1.832 63.905 62.100 -0.046 0.000 1.140 108 T CB -0.914 68.039 68.868 0.142 0.000 0.864 108 T HN 0.428 nan 8.240 nan 0.000 0.455 109 G N 0.749 109.459 108.800 -0.151 0.000 2.394 109 G HA2 -0.043 3.917 3.960 0.000 0.000 0.215 109 G HA3 -0.043 3.917 3.960 0.000 0.000 0.215 109 G C 1.664 176.238 174.900 -0.542 0.000 1.165 109 G CA 0.741 45.598 45.100 -0.405 0.000 0.784 109 G HN 0.487 nan 8.290 nan 0.000 0.535 110 V N 0.651 120.354 119.914 -0.351 0.000 2.343 110 V HA -0.156 3.964 4.120 0.000 0.000 0.247 110 V C 2.758 178.579 176.094 -0.455 0.000 1.051 110 V CA 2.125 64.256 62.300 -0.281 0.000 1.036 110 V CB -0.479 31.325 31.823 -0.031 0.000 0.654 110 V HN 0.374 nan 8.190 nan 0.000 0.451 111 R N 0.101 120.090 120.500 -0.852 0.000 2.073 111 R HA -0.154 4.186 4.340 0.000 0.000 0.234 111 R C 2.586 178.625 176.300 -0.435 0.000 1.134 111 R CA 1.866 57.259 56.100 -1.179 0.000 0.952 111 R CB -0.382 28.913 30.300 -1.675 0.000 0.850 111 R HN 0.504 nan 8.270 nan 0.000 0.433 112 S N 0.082 115.674 115.700 -0.181 0.000 2.372 112 S HA -0.176 4.294 4.470 0.000 0.000 0.227 112 S C 1.947 176.512 174.600 -0.058 0.000 1.044 112 S CA 1.692 59.905 58.200 0.022 0.000 1.050 112 S CB -0.332 62.943 63.200 0.125 0.000 0.901 112 S HN 0.191 nan 8.310 nan 0.000 0.447 113 V N 1.903 121.685 119.914 -0.220 0.000 2.295 113 V HA -0.194 3.926 4.120 0.000 0.000 0.246 113 V C 2.657 178.711 176.094 -0.067 0.000 1.049 113 V CA 1.664 63.884 62.300 -0.133 0.000 1.024 113 V CB -1.299 30.402 31.823 -0.204 0.000 0.648 113 V HN 0.561 nan 8.190 nan 0.000 0.447 114 A N -0.481 122.282 122.820 -0.095 0.000 1.986 114 A HA -0.315 4.005 4.320 0.000 0.000 0.220 114 A C 2.282 179.862 177.584 -0.007 0.000 1.171 114 A CA 2.230 54.254 52.037 -0.023 0.000 0.640 114 A CB -0.527 18.482 19.000 0.015 0.000 0.811 114 A HN 0.669 nan 8.150 nan 0.000 0.451 115 E N -0.403 119.782 120.200 -0.025 0.000 2.047 115 E HA -0.248 4.102 4.350 0.000 0.000 0.191 115 E C 2.024 178.641 176.600 0.029 0.000 0.987 115 E CA 1.489 57.899 56.400 0.016 0.000 0.799 115 E CB -0.094 29.638 29.700 0.053 0.000 0.752 115 E HN 0.427 nan 8.360 nan 0.000 0.449 116 K N 0.737 121.156 120.400 0.031 0.000 2.103 116 K HA -0.108 4.212 4.320 0.000 0.000 0.207 116 K C 1.823 178.441 176.600 0.030 0.000 1.048 116 K CA 1.298 57.608 56.287 0.038 0.000 0.930 116 K CB -0.224 32.308 32.500 0.054 0.000 0.716 116 K HN 0.215 nan 8.250 nan 0.000 0.444 117 L N -0.860 120.378 121.223 0.025 0.000 2.591 117 L HA 0.224 4.564 4.340 0.000 0.000 0.228 117 L C 1.035 177.922 176.870 0.029 0.000 1.133 117 L CA 0.293 55.148 54.840 0.026 0.000 0.880 117 L CB -0.292 41.782 42.059 0.025 0.000 1.033 117 L HN 0.491 nan 8.230 nan 0.000 0.450 118 G N 1.217 110.035 108.800 0.029 0.000 2.221 118 G HA2 -0.281 3.679 3.960 0.000 0.000 0.265 118 G HA3 -0.281 3.679 3.960 0.000 0.000 0.265 118 G C 0.048 174.971 174.900 0.038 0.000 1.041 118 G CA 0.041 45.159 45.100 0.030 0.000 0.807 118 G HN 0.259 nan 8.290 nan 0.000 0.502 119 L N 1.118 122.369 121.223 0.047 0.000 2.325 119 L HA 0.488 4.828 4.340 0.000 0.000 0.279 119 L C -1.342 175.579 176.870 0.086 0.000 1.054 119 L CA -2.357 52.524 54.840 0.068 0.000 0.804 119 L CB 1.315 43.421 42.059 0.078 0.000 1.200 119 L HN -0.029 nan 8.230 nan 0.000 0.436 120 P HA 0.041 nan 4.420 nan 0.000 0.271 120 P C -1.157 176.217 177.300 0.124 0.000 1.216 120 P CA 0.055 63.199 63.100 0.073 0.000 0.771 120 P CB 0.681 32.476 31.700 0.158 0.000 0.864 121 F N 4.175 123.986 119.950 -0.233 0.000 2.508 121 F HA 0.656 5.183 4.527 0.000 0.000 0.325 121 F C -1.504 174.033 175.800 -0.439 0.000 1.090 121 F CA -1.013 56.885 58.000 -0.170 0.000 0.945 121 F CB 1.209 40.111 39.000 -0.163 0.000 1.156 121 F HN 0.129 nan 8.300 nan 0.000 0.463 122 F N 5.382 124.733 119.950 -0.999 0.000 2.578 122 F HA 0.434 4.961 4.527 0.000 0.000 0.311 122 F C -1.469 173.774 175.800 -0.929 0.000 1.094 122 F CA -0.986 56.579 58.000 -0.725 0.000 0.923 122 F CB 1.682 40.511 39.000 -0.285 0.000 1.230 122 F HN 0.448 nan 8.300 nan 0.000 0.450 123 Y N 1.729 121.736 120.300 -0.489 0.000 2.462 123 Y HA 0.700 5.250 4.550 0.000 0.000 0.346 123 Y C -0.760 175.054 175.900 -0.144 0.000 0.976 123 Y CA -1.089 56.816 58.100 -0.324 0.000 1.044 123 Y CB 2.015 40.343 38.460 -0.221 0.000 1.230 123 Y HN 0.604 nan 8.280 nan 0.000 0.455 124 S N 4.822 119.999 115.700 -0.871 0.000 2.548 124 S HA 0.855 5.325 4.470 0.000 0.000 0.286 124 S C -1.220 172.768 174.600 -1.020 0.000 1.098 124 S CA -0.409 57.333 58.200 -0.765 0.000 0.930 124 S CB 1.216 63.973 63.200 -0.739 0.000 1.070 124 S HN 1.127 nan 8.310 nan 0.000 0.480 125 V N -1.226 118.296 119.914 -0.653 0.000 2.919 125 V HA 0.785 4.905 4.120 0.000 0.000 0.316 125 V C -2.339 173.524 176.094 -0.385 0.000 1.077 125 V CA -2.283 59.711 62.300 -0.510 0.000 0.977 125 V CB 1.694 33.392 31.823 -0.209 0.000 1.039 125 V HN 0.772 nan 8.190 nan 0.000 0.441 126 P HA 0.160 nan 4.420 nan 0.000 0.252 126 P C 0.268 177.658 177.300 0.151 0.000 1.218 126 P CA 0.563 63.584 63.100 -0.132 0.000 0.807 126 P CB 0.594 32.224 31.700 -0.117 0.000 1.072 127 S N -2.382 113.437 115.700 0.199 0.000 2.596 127 S HA 0.485 4.955 4.470 0.000 0.000 0.270 127 S C -2.665 171.935 174.600 -0.000 0.000 1.155 127 S CA -1.355 56.936 58.200 0.151 0.000 0.827 127 S CB 1.548 64.844 63.200 0.160 0.000 1.130 127 S HN -0.337 nan 8.310 nan 0.000 0.467 128 P HA -0.080 nan 4.420 nan 0.000 0.218 128 P C 1.641 178.830 177.300 -0.185 0.000 1.148 128 P CA 1.378 64.351 63.100 -0.211 0.000 0.822 128 P CB -0.273 31.247 31.700 -0.300 0.000 0.784 129 V N -5.101 114.605 119.914 -0.346 0.000 3.383 129 V HA -0.124 3.996 4.120 0.000 0.000 0.272 129 V C 1.158 177.223 176.094 -0.048 0.000 1.181 129 V CA 1.378 63.544 62.300 -0.224 0.000 1.171 129 V CB -2.059 29.501 31.823 -0.438 0.000 0.800 129 V HN 0.117 nan 8.190 nan 0.000 0.515 130 Y N 0.084 120.483 120.300 0.165 0.000 2.467 130 Y HA 0.549 5.099 4.550 0.000 0.000 0.250 130 Y C 0.789 176.892 175.900 0.339 0.000 1.155 130 Y CA -0.394 57.895 58.100 0.315 0.000 1.249 130 Y CB 0.612 39.165 38.460 0.154 0.000 1.146 130 Y HN 0.230 nan 8.280 nan 0.000 0.524 131 L N 0.591 121.928 121.223 0.190 0.000 2.305 131 L HA 0.610 4.950 4.340 0.000 0.000 0.284 131 L C 0.154 176.528 176.870 -0.826 0.000 1.013 131 L CA -1.155 53.584 54.840 -0.169 0.000 0.819 131 L CB 1.405 43.392 42.059 -0.119 0.000 1.227 131 L HN -0.033 nan 8.230 nan 0.000 0.417 132 A N 3.185 125.312 122.820 -1.156 0.000 2.524 132 A HA 0.488 4.808 4.320 0.000 0.000 0.250 132 A C 0.311 177.266 177.584 -1.047 0.000 1.078 132 A CA 0.412 51.380 52.037 -1.782 0.000 0.761 132 A CB 0.027 18.576 19.000 -0.751 0.000 1.012 132 A HN 0.796 nan 8.150 nan 0.000 0.500 133 S N 1.676 116.711 115.700 -1.107 0.000 2.611 133 S HA 0.600 5.070 4.470 0.000 0.000 0.270 133 S C -2.998 171.374 174.600 -0.379 0.000 1.131 133 S CA -0.693 57.193 58.200 -0.523 0.000 0.826 133 S CB 1.097 64.118 63.200 -0.298 0.000 1.095 133 S HN 0.187 nan 8.310 nan 0.000 0.461 134 P HA 0.144 nan 4.420 nan 0.000 0.236 134 P C 0.893 178.064 177.300 -0.215 0.000 1.177 134 P CA 0.666 63.603 63.100 -0.270 0.000 0.773 134 P CB -0.128 31.367 31.700 -0.341 0.000 0.878 135 H N -0.999 118.072 119.070 0.001 0.000 2.436 135 H HA 0.205 4.761 4.556 0.000 0.000 0.294 135 H C 0.805 176.168 175.328 0.058 0.000 1.048 135 H CA 0.786 56.847 56.048 0.022 0.000 1.353 135 H CB 0.044 29.805 29.762 -0.002 0.000 1.414 135 H HN 0.165 nan 8.280 nan 0.000 0.536 136 L N 2.271 123.605 121.223 0.185 0.000 2.410 136 L HA 0.337 4.678 4.340 0.000 0.000 0.270 136 L C -2.413 174.637 176.870 0.301 0.000 0.983 136 L CA -2.169 52.777 54.840 0.178 0.000 0.822 136 L CB 3.100 45.214 42.059 0.091 0.000 1.285 136 L HN -0.105 nan 8.230 nan 0.000 0.409 137 P HA 0.204 nan 4.420 nan 0.000 0.272 137 P C -2.702 174.424 177.300 -0.289 0.000 1.223 137 P CA -1.449 61.626 63.100 -0.042 0.000 0.784 137 P CB -0.009 31.629 31.700 -0.103 0.000 0.923 138 P HA 0.033 nan 4.420 nan 0.000 0.268 138 P C -0.145 176.646 177.300 -0.848 0.000 1.208 138 P CA 0.225 62.635 63.100 -1.150 0.000 0.777 138 P CB 0.071 30.879 31.700 -1.487 0.000 0.875 139 A N 2.355 124.715 122.820 -0.767 0.000 2.565 139 A HA -0.024 4.296 4.320 0.000 0.000 0.237 139 A C -0.412 176.852 177.584 -0.533 0.000 1.053 139 A CA 0.240 51.841 52.037 -0.727 0.000 0.755 139 A CB -0.889 17.514 19.000 -0.995 0.000 0.980 139 A HN 0.510 nan 8.150 nan 0.000 0.506 140 Y N 1.929 122.157 120.300 -0.120 0.000 2.532 140 Y HA 0.150 4.700 4.550 0.000 0.000 0.337 140 Y C 0.640 176.538 175.900 -0.002 0.000 1.274 140 Y CA 0.218 58.284 58.100 -0.057 0.000 1.817 140 Y CB -0.009 38.441 38.460 -0.016 0.000 1.769 140 Y HN 0.835 nan 8.280 nan 0.000 0.447 141 D N -1.150 119.297 120.400 0.079 0.000 2.479 141 D HA 0.031 4.671 4.640 0.000 0.000 0.216 141 D C -0.099 176.263 176.300 0.104 0.000 1.110 141 D CA -0.033 54.037 54.000 0.117 0.000 0.841 141 D CB 0.176 41.062 40.800 0.144 0.000 1.040 141 D HN 0.614 nan 8.370 nan 0.000 0.505 142 E N 0.502 120.745 120.200 0.071 0.000 2.356 142 E HA 0.481 4.831 4.350 0.000 0.000 0.275 142 E C -2.804 173.822 176.600 0.044 0.000 0.904 142 E CA -2.077 54.361 56.400 0.063 0.000 0.757 142 E CB 1.691 31.430 29.700 0.065 0.000 1.232 142 E HN -0.199 nan 8.360 nan 0.000 0.442 143 P HA 0.007 nan 4.420 nan 0.000 0.266 143 P C -0.456 176.851 177.300 0.011 0.000 1.195 143 P CA 0.046 63.163 63.100 0.029 0.000 0.768 143 P CB 0.751 32.466 31.700 0.025 0.000 0.838 144 T N -2.020 112.537 114.554 0.005 0.000 2.912 144 T HA 0.292 4.642 4.350 0.000 0.000 0.288 144 T C -0.030 174.662 174.700 -0.012 0.000 1.030 144 T CA -0.777 61.313 62.100 -0.017 0.000 1.020 144 T CB 0.337 69.184 68.868 -0.036 0.000 1.056 144 T HN 0.275 nan 8.240 nan 0.000 0.480 145 T N 4.854 119.395 114.554 -0.020 0.000 2.609 145 T HA 0.087 4.437 4.350 0.000 0.000 0.257 145 T C -2.045 172.650 174.700 -0.009 0.000 1.032 145 T CA -0.340 61.752 62.100 -0.014 0.000 1.244 145 T CB -0.768 68.089 68.868 -0.018 0.000 1.003 145 T HN 0.555 nan 8.240 nan 0.000 0.507 146 P HA 0.108 nan 4.420 nan 0.000 0.261 146 P C 1.110 178.409 177.300 -0.002 0.000 1.183 146 P CA 0.747 63.846 63.100 -0.002 0.000 0.761 146 P CB 0.509 32.208 31.700 -0.001 0.000 0.785 147 G N 2.269 111.069 108.800 -0.000 0.000 2.475 147 G HA2 -0.238 3.722 3.960 0.000 0.000 0.209 147 G HA3 -0.238 3.722 3.960 0.000 0.000 0.209 147 G C -0.031 174.870 174.900 0.001 0.000 1.127 147 G CA -0.083 45.017 45.100 0.001 0.000 0.681 147 G HN 0.546 nan 8.290 nan 0.000 0.517 148 V N 3.044 122.956 119.914 -0.003 0.000 2.539 148 V HA 0.366 4.486 4.120 0.000 0.000 0.300 148 V C 1.663 177.756 176.094 -0.001 0.000 1.019 148 V CA 1.970 64.267 62.300 -0.005 0.000 1.160 148 V CB 0.893 32.706 31.823 -0.016 0.000 0.901 148 V HN 1.088 nan 8.190 nan 0.000 0.481 149 T N -0.648 113.909 114.554 0.006 0.000 3.009 149 T HA 0.090 4.440 4.350 0.000 0.000 0.267 149 T C 0.400 175.112 174.700 0.020 0.000 0.942 149 T CA -0.192 61.917 62.100 0.015 0.000 0.883 149 T CB 0.107 68.987 68.868 0.021 0.000 1.192 149 T HN 0.535 nan 8.240 nan 0.000 0.524 150 D N 1.893 122.303 120.400 0.016 0.000 2.363 150 D HA 0.191 4.831 4.640 0.000 0.000 0.263 150 D C 1.317 177.639 176.300 0.038 0.000 1.258 150 D CA -0.432 53.583 54.000 0.025 0.000 0.907 150 D CB 0.153 40.964 40.800 0.019 0.000 1.107 150 D HN 0.301 nan 8.370 nan 0.000 0.495 151 I N 3.727 124.335 120.570 0.062 0.000 2.145 151 I HA -0.401 3.769 4.170 0.000 0.000 0.244 151 I C 2.811 179.058 176.117 0.217 0.000 1.075 151 I CA 1.763 63.141 61.300 0.129 0.000 1.332 151 I CB -0.391 37.703 38.000 0.157 0.000 1.033 151 I HN 0.469 nan 8.210 nan 0.000 0.410 152 R N 0.530 121.106 120.500 0.127 0.000 2.105 152 R HA -0.136 4.205 4.340 0.000 0.000 0.239 152 R C 2.129 178.496 176.300 0.112 0.000 1.135 152 R CA 2.063 58.230 56.100 0.110 0.000 0.967 152 R CB -1.906 28.412 30.300 0.029 0.000 0.861 152 R HN 0.326 nan 8.270 nan 0.000 0.442 153 V N 1.040 120.991 119.914 0.063 0.000 2.307 153 V HA -0.173 3.947 4.120 0.000 0.000 0.245 153 V C 2.651 178.747 176.094 0.003 0.000 1.045 153 V CA 1.782 64.099 62.300 0.028 0.000 1.024 153 V CB -0.575 31.254 31.823 0.009 0.000 0.651 153 V HN 0.509 nan 8.190 nan 0.000 0.449 154 L N -1.459 119.745 121.223 -0.033 0.000 2.021 154 L HA -0.267 4.073 4.340 0.000 0.000 0.215 154 L C 2.454 179.193 176.870 -0.217 0.000 1.074 154 L CA 2.340 57.086 54.840 -0.157 0.000 0.760 154 L CB -0.600 41.305 42.059 -0.256 0.000 0.889 154 L HN 0.395 nan 8.230 nan 0.000 0.433 155 W N 0.121 121.350 121.300 -0.118 0.000 2.388 155 W HA -0.144 4.516 4.660 0.000 0.000 0.294 155 W C 2.583 178.972 176.519 -0.217 0.000 1.212 155 W CA 0.842 58.084 57.345 -0.173 0.000 1.271 155 W CB -0.158 29.234 29.460 -0.114 0.000 1.126 155 W HN 0.133 nan 8.180 nan 0.000 0.535 156 E N 0.222 120.470 120.200 0.080 0.000 2.072 156 E HA -0.201 4.149 4.350 0.000 0.000 0.191 156 E C 1.844 178.420 176.600 -0.041 0.000 0.985 156 E CA 1.452 57.861 56.400 0.015 0.000 0.801 156 E CB -0.115 29.602 29.700 0.027 0.000 0.750 156 E HN 0.392 nan 8.360 nan 0.000 0.452 157 E N 0.177 120.344 120.200 -0.055 0.000 2.152 157 E HA -0.144 4.206 4.350 0.000 0.000 0.192 157 E C 2.114 178.657 176.600 -0.096 0.000 0.983 157 E CA 0.325 56.689 56.400 -0.060 0.000 0.818 157 E CB -0.016 29.651 29.700 -0.054 0.000 0.758 157 E HN 0.090 nan 8.360 nan 0.000 0.467 158 R N 1.054 121.444 120.500 -0.182 0.000 2.073 158 R HA -0.126 4.214 4.340 0.000 0.000 0.234 158 R C 2.266 178.384 176.300 -0.304 0.000 1.134 158 R CA 1.376 57.328 56.100 -0.247 0.000 0.952 158 R CB -0.179 29.877 30.300 -0.407 0.000 0.850 158 R HN 0.137 nan 8.270 nan 0.000 0.433 159 A N 0.642 123.157 122.820 -0.508 0.000 1.898 159 A HA -0.065 4.255 4.320 0.000 0.000 0.216 159 A C 2.340 179.943 177.584 0.032 0.000 1.181 159 A CA 1.593 53.340 52.037 -0.483 0.000 0.620 159 A CB -0.724 18.038 19.000 -0.397 0.000 0.819 159 A HN 0.542 nan 8.150 nan 0.000 0.442 160 A N -0.394 122.435 122.820 0.014 0.000 1.898 160 A HA -0.151 4.169 4.320 0.000 0.000 0.216 160 A C 2.253 179.894 177.584 0.094 0.000 1.181 160 A CA 1.691 53.768 52.037 0.068 0.000 0.620 160 A CB -0.503 18.515 19.000 0.030 0.000 0.819 160 A HN 0.534 nan 8.150 nan 0.000 0.442 161 R N -1.829 118.717 120.500 0.076 0.000 2.091 161 R HA -0.163 4.177 4.340 0.000 0.000 0.238 161 R C 1.943 178.344 176.300 0.168 0.000 1.136 161 R CA 1.816 57.966 56.100 0.084 0.000 0.959 161 R CB -0.434 29.903 30.300 0.062 0.000 0.856 161 R HN 0.498 nan 8.270 nan 0.000 0.437 162 F N 0.845 120.866 119.950 0.119 0.000 2.134 162 F HA -0.144 4.383 4.527 0.000 0.000 0.299 162 F C 2.143 178.126 175.800 0.305 0.000 1.097 162 F CA 1.579 59.761 58.000 0.303 0.000 1.264 162 F CB -0.419 38.817 39.000 0.392 0.000 1.001 162 F HN 0.114 nan 8.300 nan 0.000 0.479 163 A N -0.147 122.879 122.820 0.343 0.000 1.902 163 A HA -0.185 4.135 4.320 0.000 0.000 0.217 163 A C 2.032 179.656 177.584 0.067 0.000 1.181 163 A CA 1.936 54.096 52.037 0.206 0.000 0.623 163 A CB -0.947 18.174 19.000 0.202 0.000 0.818 163 A HN 0.440 nan 8.150 nan 0.000 0.443 164 D N -0.915 119.508 120.400 0.038 0.000 2.144 164 D HA -0.137 4.503 4.640 0.000 0.000 0.200 164 D C 2.111 178.353 176.300 -0.098 0.000 0.978 164 D CA 1.352 55.340 54.000 -0.020 0.000 0.833 164 D CB -0.245 40.545 40.800 -0.016 0.000 0.961 164 D HN 0.544 nan 8.370 nan 0.000 0.470 165 R N -0.487 119.905 120.500 -0.181 0.000 2.093 165 R HA -0.095 4.245 4.340 0.000 0.000 0.224 165 R C 1.471 177.433 176.300 -0.563 0.000 1.101 165 R CA 1.029 56.880 56.100 -0.416 0.000 0.979 165 R CB 0.064 30.001 30.300 -0.606 0.000 0.877 165 R HN 0.219 nan 8.270 nan 0.000 0.441 166 Y N -1.613 118.543 120.300 -0.240 0.000 2.462 166 Y HA 0.350 4.900 4.550 0.000 0.000 0.253 166 Y C 2.079 177.894 175.900 -0.142 0.000 1.095 166 Y CA 0.072 58.029 58.100 -0.237 0.000 1.283 166 Y CB 0.134 38.331 38.460 -0.438 0.000 1.138 166 Y HN 0.156 nan 8.280 nan 0.000 0.522 167 G N 2.028 110.840 108.800 0.020 0.000 2.491 167 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 167 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 167 G C -0.684 174.213 174.900 -0.006 0.000 1.180 167 G CA 1.119 46.232 45.100 0.021 0.000 0.774 167 G HN 0.262 nan 8.290 nan 0.000 0.562 168 P HA -0.099 nan 4.420 nan 0.000 0.213 168 P C 2.173 179.446 177.300 -0.045 0.000 1.170 168 P CA 2.285 65.361 63.100 -0.040 0.000 0.902 168 P CB -0.358 31.312 31.700 -0.050 0.000 0.789 169 T N -0.114 114.422 114.554 -0.031 0.000 2.708 169 T HA -0.154 4.196 4.350 0.000 0.000 0.266 169 T C 1.710 176.376 174.700 -0.055 0.000 1.037 169 T CA 1.111 63.190 62.100 -0.035 0.000 1.146 169 T CB -1.026 67.851 68.868 0.015 0.000 0.865 169 T HN -0.015 nan 8.240 nan 0.000 0.435 170 L N 2.247 123.481 121.223 0.019 0.000 1.970 170 L HA -0.115 4.225 4.340 0.000 0.000 0.212 170 L C 1.926 178.764 176.870 -0.053 0.000 1.071 170 L CA 1.869 56.744 54.840 0.059 0.000 0.751 170 L CB -0.900 41.222 42.059 0.105 0.000 0.889 170 L HN 0.113 nan 8.230 nan 0.000 0.432 171 N N -0.479 118.185 118.700 -0.060 0.000 2.244 171 N HA -0.162 4.578 4.740 0.000 0.000 0.183 171 N C 1.989 177.422 175.510 -0.128 0.000 1.016 171 N CA 0.958 53.955 53.050 -0.088 0.000 0.866 171 N CB -0.448 37.999 38.487 -0.066 0.000 0.980 171 N HN 0.394 nan 8.380 nan 0.000 0.430 172 R N 1.246 121.663 120.500 -0.137 0.000 2.070 172 R HA -0.012 4.328 4.340 0.000 0.000 0.233 172 R C 1.760 177.917 176.300 -0.239 0.000 1.137 172 R CA 1.085 57.094 56.100 -0.151 0.000 0.945 172 R CB 0.082 30.306 30.300 -0.127 0.000 0.845 172 R HN 0.083 nan 8.270 nan 0.000 0.430 173 R N 0.480 120.739 120.500 -0.401 0.000 2.092 173 R HA -0.059 4.281 4.340 0.000 0.000 0.231 173 R C 2.309 178.194 176.300 -0.692 0.000 1.119 173 R CA 1.115 56.773 56.100 -0.736 0.000 0.970 173 R CB -0.504 28.914 30.300 -1.470 0.000 0.864 173 R HN 0.319 nan 8.270 nan 0.000 0.440 174 R N 0.151 120.383 120.500 -0.446 0.000 2.073 174 R HA -0.038 4.302 4.340 0.000 0.000 0.234 174 R C 2.300 178.540 176.300 -0.099 0.000 1.134 174 R CA 1.454 57.478 56.100 -0.127 0.000 0.952 174 R CB -0.434 29.847 30.300 -0.032 0.000 0.850 174 R HN 0.180 nan 8.270 nan 0.000 0.433 175 A N 1.344 124.092 122.820 -0.120 0.000 1.908 175 A HA -0.240 4.080 4.320 0.000 0.000 0.218 175 A C 1.923 179.461 177.584 -0.077 0.000 1.181 175 A CA 1.597 53.584 52.037 -0.083 0.000 0.627 175 A CB -0.466 18.484 19.000 -0.083 0.000 0.818 175 A HN 0.354 nan 8.150 nan 0.000 0.445 176 E N -0.428 119.704 120.200 -0.113 0.000 2.130 176 E HA -0.185 4.165 4.350 0.000 0.000 0.196 176 E C 1.493 178.066 176.600 -0.045 0.000 0.998 176 E CA 1.479 57.827 56.400 -0.088 0.000 0.806 176 E CB -0.315 29.311 29.700 -0.124 0.000 0.738 176 E HN 0.914 nan 8.360 nan 0.000 0.459 177 I N -3.808 116.745 120.570 -0.029 0.000 3.884 177 I HA 0.384 4.554 4.170 0.000 0.000 0.330 177 I C 0.921 177.050 176.117 0.020 0.000 1.451 177 I CA 0.287 61.600 61.300 0.021 0.000 1.165 177 I CB 0.202 38.253 38.000 0.086 0.000 1.097 177 I HN 0.079 nan 8.210 nan 0.000 0.404 178 G N 1.876 110.675 108.800 -0.002 0.000 2.143 178 G HA2 -0.231 3.729 3.960 0.000 0.000 0.248 178 G HA3 -0.231 3.729 3.960 0.000 0.000 0.248 178 G C -0.062 174.839 174.900 0.001 0.000 0.991 178 G CA 0.091 45.191 45.100 -0.001 0.000 0.689 178 G HN 0.442 nan 8.290 nan 0.000 0.522 179 L N 0.632 121.857 121.223 0.003 0.000 2.307 179 L HA 0.463 4.803 4.340 0.000 0.000 0.282 179 L C -1.834 175.020 176.870 -0.026 0.000 1.051 179 L CA -2.305 52.536 54.840 0.001 0.000 0.804 179 L CB 1.509 43.586 42.059 0.030 0.000 1.197 179 L HN -0.122 nan 8.230 nan 0.000 0.431 180 P HA 0.125 nan 4.420 nan 0.000 0.272 180 P C -2.462 174.794 177.300 -0.073 0.000 1.230 180 P CA -0.999 62.074 63.100 -0.045 0.000 0.788 180 P CB -0.124 31.555 31.700 -0.036 0.000 0.949 181 P HA 0.020 nan 4.420 nan 0.000 0.271 181 P C -0.804 176.425 177.300 -0.118 0.000 1.218 181 P CA 0.262 63.309 63.100 -0.087 0.000 0.780 181 P CB 0.501 32.165 31.700 -0.060 0.000 0.901 182 V N 1.657 121.475 119.914 -0.159 0.000 2.427 182 V HA 0.342 4.462 4.120 0.000 0.000 0.286 182 V C 1.685 177.735 176.094 -0.073 0.000 1.034 182 V CA 0.499 62.679 62.300 -0.199 0.000 0.893 182 V CB 0.561 32.136 31.823 -0.412 0.000 0.982 182 V HN 0.775 nan 8.190 nan 0.000 0.452 183 E N 2.774 122.956 120.200 -0.029 0.000 2.045 183 E HA -0.070 4.280 4.350 0.000 0.000 0.190 183 E C 1.072 177.717 176.600 0.075 0.000 0.968 183 E CA 0.776 57.189 56.400 0.022 0.000 0.813 183 E CB -0.109 29.605 29.700 0.023 0.000 0.780 183 E HN 0.762 nan 8.360 nan 0.000 0.455 184 D N 0.740 121.198 120.400 0.097 0.000 2.551 184 D HA 0.181 4.821 4.640 0.000 0.000 0.223 184 D C 0.986 177.431 176.300 0.241 0.000 1.144 184 D CA -0.074 54.028 54.000 0.170 0.000 1.025 184 D CB 0.434 41.326 40.800 0.154 0.000 1.085 184 D HN 0.098 nan 8.370 nan 0.000 0.506 185 V N 2.881 122.963 119.914 0.279 0.000 2.295 185 V HA -0.219 3.902 4.120 0.000 0.000 0.246 185 V C 2.111 178.535 176.094 0.550 0.000 1.049 185 V CA 1.287 63.813 62.300 0.377 0.000 1.024 185 V CB -0.812 31.222 31.823 0.351 0.000 0.648 185 V HN 0.484 nan 8.190 nan 0.000 0.447 186 F N 2.217 122.430 119.950 0.438 0.000 2.091 186 F HA -0.134 4.393 4.527 0.000 0.000 0.299 186 F C 2.161 178.060 175.800 0.165 0.000 1.103 186 F CA 1.859 59.959 58.000 0.167 0.000 1.228 186 F CB -0.881 38.190 39.000 0.117 0.000 0.984 186 F HN 0.139 nan 8.300 nan 0.000 0.477 187 G N -1.910 107.000 108.800 0.183 0.000 2.421 187 G HA2 -0.309 3.651 3.960 0.000 0.000 0.217 187 G HA3 -0.309 3.651 3.960 0.000 0.000 0.217 187 G C 1.530 176.505 174.900 0.124 0.000 1.143 187 G CA 0.640 45.778 45.100 0.063 0.000 0.784 187 G HN 0.501 nan 8.290 nan 0.000 0.541 188 Y N 2.162 122.491 120.300 0.049 0.000 2.256 188 Y HA -0.072 4.478 4.550 0.000 0.000 0.288 188 Y C 2.632 178.496 175.900 -0.059 0.000 1.155 188 Y CA 1.296 59.402 58.100 0.010 0.000 1.203 188 Y CB -0.376 38.098 38.460 0.022 0.000 0.980 188 Y HN 0.121 nan 8.280 nan 0.000 0.530 189 G N -1.665 107.040 108.800 -0.157 0.000 2.443 189 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 189 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 189 G C 0.986 175.541 174.900 -0.576 0.000 1.131 189 G CA 0.985 45.818 45.100 -0.445 0.000 0.775 189 G HN 0.552 nan 8.290 nan 0.000 0.547 190 H N 0.246 119.092 119.070 -0.374 0.000 2.559 190 H HA 0.360 4.916 4.556 0.000 0.000 0.273 190 H C 1.860 177.213 175.328 0.042 0.000 1.000 190 H CA 0.246 56.221 56.048 -0.122 0.000 1.195 190 H CB -0.122 29.580 29.762 -0.099 0.000 1.368 190 H HN 0.572 nan 8.280 nan 0.000 0.592 191 G N -0.100 108.768 108.800 0.113 0.000 2.750 191 G HA2 -0.301 3.659 3.960 0.000 0.000 0.228 191 G HA3 -0.301 3.659 3.960 0.000 0.000 0.228 191 G C 1.119 176.026 174.900 0.012 0.000 1.367 191 G CA 0.539 45.715 45.100 0.127 0.000 0.871 191 G HN 0.433 nan 8.290 nan 0.000 0.560 192 E N -0.050 120.125 120.200 -0.042 0.000 2.033 192 E HA -0.048 4.302 4.350 0.000 0.000 0.199 192 E C 1.757 178.343 176.600 -0.023 0.000 1.011 192 E CA 2.227 58.599 56.400 -0.046 0.000 0.815 192 E CB 0.018 29.666 29.700 -0.087 0.000 0.755 192 E HN 0.969 nan 8.360 nan 0.000 0.451 193 R N 0.489 120.974 120.500 -0.025 0.000 2.500 193 R HA 0.281 4.621 4.340 0.000 0.000 0.299 193 R C -2.902 173.429 176.300 0.052 0.000 1.038 193 R CA -2.081 54.027 56.100 0.013 0.000 0.903 193 R CB 2.290 32.601 30.300 0.019 0.000 1.177 193 R HN 0.220 nan 8.270 nan 0.000 0.455 194 P HA 0.063 nan 4.420 nan 0.000 0.269 194 P C -0.714 176.626 177.300 0.067 0.000 1.209 194 P CA -0.056 63.115 63.100 0.118 0.000 0.776 194 P CB 1.043 32.868 31.700 0.208 0.000 0.876 195 L N 2.688 123.932 121.223 0.034 0.000 2.295 195 L HA 0.335 4.675 4.340 0.000 0.000 0.285 195 L C 0.486 177.314 176.870 -0.069 0.000 1.035 195 L CA -1.150 53.715 54.840 0.041 0.000 0.806 195 L CB 1.259 43.412 42.059 0.157 0.000 1.214 195 L HN 0.262 nan 8.230 nan 0.000 0.426 196 L N 4.103 125.310 121.223 -0.027 0.000 2.288 196 L HA 0.405 4.745 4.340 0.000 0.000 0.283 196 L C 0.587 177.404 176.870 -0.088 0.000 1.072 196 L CA -0.070 54.730 54.840 -0.067 0.000 0.862 196 L CB 0.770 42.825 42.059 -0.005 0.000 1.245 196 L HN 0.662 nan 8.230 nan 0.000 0.432 197 A N 4.917 127.551 122.820 -0.311 0.000 3.077 197 A HA 0.718 5.038 4.320 0.000 0.000 0.255 197 A C 0.385 177.792 177.584 -0.294 0.000 1.728 197 A CA 0.381 52.113 52.037 -0.509 0.000 1.383 197 A CB -0.942 17.139 19.000 -1.531 0.000 1.097 197 A HN 0.908 nan 8.150 nan 0.000 0.634 198 A N 0.362 123.155 122.820 -0.045 0.000 2.539 198 A HA 0.586 4.906 4.320 0.000 0.000 0.296 198 A C -0.729 177.009 177.584 0.257 0.000 1.073 198 A CA -0.622 51.487 52.037 0.120 0.000 0.700 198 A CB 0.812 19.985 19.000 0.287 0.000 1.296 198 A HN 0.453 nan 8.150 nan 0.000 0.405 199 D N 2.420 123.129 120.400 0.514 0.000 2.383 199 D HA 0.131 4.771 4.640 0.000 0.000 0.252 199 D C -1.254 175.178 176.300 0.220 0.000 1.166 199 D CA -1.220 52.975 54.000 0.325 0.000 0.879 199 D CB 1.270 42.270 40.800 0.333 0.000 1.164 199 D HN 0.226 nan 8.370 nan 0.000 0.462 200 P HA -0.150 nan 4.420 nan 0.000 0.219 200 P C 1.432 178.783 177.300 0.086 0.000 1.146 200 P CA 0.629 63.791 63.100 0.104 0.000 0.808 200 P CB 0.484 32.231 31.700 0.078 0.000 0.779 201 V N -0.367 119.596 119.914 0.082 0.000 2.500 201 V HA -0.110 4.010 4.120 0.000 0.000 0.243 201 V C 2.611 178.735 176.094 0.050 0.000 1.039 201 V CA 0.953 63.286 62.300 0.055 0.000 1.053 201 V CB -1.059 30.790 31.823 0.044 0.000 0.695 201 V HN 0.018 nan 8.190 nan 0.000 0.463 202 L N 0.817 122.076 121.223 0.060 0.000 2.056 202 L HA 0.223 4.563 4.340 0.000 0.000 0.207 202 L C 1.191 178.113 176.870 0.086 0.000 1.078 202 L CA 2.154 57.015 54.840 0.035 0.000 0.749 202 L CB -0.370 41.642 42.059 -0.077 0.000 0.901 202 L HN 0.233 nan 8.230 nan 0.000 0.433 203 A N 0.581 123.504 122.820 0.172 0.000 3.127 203 A HA 0.534 4.854 4.320 0.000 0.000 0.319 203 A C -2.644 175.049 177.584 0.182 0.000 1.104 203 A CA -1.036 51.136 52.037 0.225 0.000 0.802 203 A CB -0.254 18.950 19.000 0.341 0.000 1.193 203 A HN 0.169 nan 8.150 nan 0.000 0.479 204 P HA 0.117 nan 4.420 nan 0.000 0.268 204 P C -0.009 177.330 177.300 0.065 0.000 1.204 204 P CA -0.051 63.100 63.100 0.085 0.000 0.768 204 P CB 0.986 32.720 31.700 0.056 0.000 0.842 205 L N 4.079 125.327 121.223 0.042 0.000 2.534 205 L HA 0.007 4.347 4.340 0.000 0.000 0.271 205 L C 1.054 177.924 176.870 -0.000 0.000 1.178 205 L CA 0.362 55.212 54.840 0.016 0.000 0.907 205 L CB -0.202 41.866 42.059 0.015 0.000 1.164 205 L HN 0.394 nan 8.230 nan 0.000 0.482 206 Q N 7.181 126.975 119.800 -0.009 0.000 2.492 206 Q HA 0.323 4.663 4.340 0.000 0.000 0.238 206 Q C -2.566 173.423 176.000 -0.017 0.000 1.045 206 Q CA -1.443 54.346 55.803 -0.024 0.000 0.934 206 Q CB -0.397 28.358 28.738 0.029 0.000 1.276 206 Q HN 0.510 nan 8.270 nan 0.000 0.521 207 P HA 0.096 nan 4.420 nan 0.000 0.276 207 P C -0.559 176.818 177.300 0.129 0.000 1.252 207 P CA -0.012 63.082 63.100 -0.010 0.000 0.802 207 P CB 0.454 32.094 31.700 -0.101 0.000 1.035 208 D N -2.062 118.381 120.400 0.073 0.000 3.068 208 D HA -0.096 4.544 4.640 0.000 0.000 0.218 208 D C -0.593 175.696 176.300 -0.018 0.000 1.145 208 D CA 0.700 54.725 54.000 0.041 0.000 0.896 208 D CB -1.403 39.436 40.800 0.065 0.000 1.105 208 D HN 0.117 nan 8.370 nan 0.000 0.423 209 V N 1.278 121.178 119.914 -0.022 0.000 2.409 209 V HA 0.192 4.312 4.120 0.000 0.000 0.291 209 V C 0.235 176.299 176.094 -0.049 0.000 1.020 209 V CA -0.754 61.507 62.300 -0.065 0.000 0.848 209 V CB 2.006 33.784 31.823 -0.075 0.000 0.990 209 V HN -0.064 nan 8.190 nan 0.000 0.430 210 D N 4.504 124.868 120.400 -0.060 0.000 2.470 210 D HA 0.568 5.208 4.640 0.000 0.000 0.226 210 D C 0.014 176.295 176.300 -0.031 0.000 1.196 210 D CA 0.492 54.469 54.000 -0.038 0.000 0.979 210 D CB 0.634 41.410 40.800 -0.040 0.000 1.059 210 D HN 0.781 nan 8.370 nan 0.000 0.515 211 A N 2.139 124.951 122.820 -0.013 0.000 2.588 211 A HA 0.661 4.981 4.320 0.000 0.000 0.290 211 A C -1.491 176.106 177.584 0.022 0.000 1.136 211 A CA -0.654 51.387 52.037 0.006 0.000 0.681 211 A CB 1.562 20.559 19.000 -0.004 0.000 1.282 211 A HN 0.135 nan 8.150 nan 0.000 0.421 212 V N 1.377 121.315 119.914 0.041 0.000 2.349 212 V HA 0.401 4.521 4.120 0.000 0.000 0.284 212 V C -0.108 176.023 176.094 0.062 0.000 1.014 212 V CA -0.241 62.091 62.300 0.053 0.000 0.826 212 V CB 1.137 33.004 31.823 0.072 0.000 1.009 212 V HN 0.876 nan 8.190 nan 0.000 0.431 213 Q N 2.804 122.637 119.800 0.055 0.000 2.402 213 Q HA 0.148 4.488 4.340 0.000 0.000 0.238 213 Q C 1.284 177.337 176.000 0.088 0.000 1.126 213 Q CA 0.249 56.092 55.803 0.067 0.000 0.904 213 Q CB 0.978 29.752 28.738 0.060 0.000 1.357 213 Q HN 0.954 nan 8.270 nan 0.000 0.491 214 T N 0.432 115.064 114.554 0.129 0.000 3.043 214 T HA 0.329 4.679 4.350 0.000 0.000 0.263 214 T C 0.873 175.663 174.700 0.151 0.000 1.094 214 T CA 0.357 62.544 62.100 0.144 0.000 1.127 214 T CB 0.064 69.069 68.868 0.228 0.000 0.905 214 T HN 0.824 nan 8.240 nan 0.000 0.490 215 G N 0.763 109.665 108.800 0.169 0.000 2.587 215 G HA2 0.397 4.357 3.960 0.000 0.000 0.686 215 G HA3 0.397 4.357 3.960 0.000 0.000 0.686 215 G C -0.229 174.792 174.900 0.201 0.000 1.236 215 G CA -0.587 44.612 45.100 0.165 0.000 0.820 215 G HN 1.008 nan 8.290 nan 0.000 0.645 216 A N 0.579 123.470 122.820 0.119 0.000 2.565 216 A HA 0.423 4.743 4.320 0.000 0.000 0.237 216 A C 0.079 177.783 177.584 0.199 0.000 1.053 216 A CA 0.725 52.740 52.037 -0.036 0.000 0.755 216 A CB -0.035 18.810 19.000 -0.257 0.000 0.980 216 A HN 1.283 nan 8.150 nan 0.000 0.506 217 W N 2.817 124.021 121.300 -0.159 0.000 2.357 217 W HA 0.592 5.252 4.660 0.000 0.000 0.317 217 W C -0.435 176.013 176.519 -0.118 0.000 1.101 217 W CA -0.430 56.840 57.345 -0.124 0.000 1.380 217 W CB -0.058 29.324 29.460 -0.131 0.000 1.266 217 W HN 0.391 nan 8.180 nan 0.000 0.419 218 L N 4.631 125.917 121.223 0.104 0.000 2.434 218 L HA 0.569 4.909 4.340 0.000 0.000 0.260 218 L C -0.037 176.839 176.870 0.009 0.000 0.983 218 L CA -1.229 53.634 54.840 0.038 0.000 0.820 218 L CB 2.295 44.370 42.059 0.027 0.000 1.361 218 L HN 0.240 nan 8.230 nan 0.000 0.410 219 L N -1.283 119.935 121.223 -0.009 0.000 2.298 219 L HA 0.698 5.038 4.340 0.000 0.000 0.268 219 L C -0.353 176.504 176.870 -0.022 0.000 1.010 219 L CA -0.597 54.229 54.840 -0.024 0.000 0.812 219 L CB 1.971 44.009 42.059 -0.034 0.000 1.331 219 L HN 0.450 nan 8.230 nan 0.000 0.450 220 S N 1.126 116.811 115.700 -0.024 0.000 2.411 220 S HA 0.109 4.579 4.470 0.000 0.000 0.304 220 S C -0.434 174.150 174.600 -0.027 0.000 1.098 220 S CA -0.268 57.920 58.200 -0.021 0.000 1.068 220 S CB -0.183 63.006 63.200 -0.018 0.000 1.032 220 S HN 0.600 nan 8.310 nan 0.000 0.511 221 D N 2.818 123.199 120.400 -0.032 0.000 2.346 221 D HA 0.044 4.684 4.640 0.000 0.000 0.260 221 D C 0.637 176.918 176.300 -0.031 0.000 1.252 221 D CA 0.021 53.997 54.000 -0.040 0.000 0.895 221 D CB 0.541 41.307 40.800 -0.056 0.000 1.097 221 D HN 0.551 nan 8.370 nan 0.000 0.489 222 E N 2.741 122.925 120.200 -0.028 0.000 2.498 222 E HA 0.077 4.427 4.350 0.000 0.000 0.203 222 E C 0.175 176.764 176.600 -0.018 0.000 1.013 222 E CA -0.322 56.066 56.400 -0.020 0.000 0.927 222 E CB 0.595 30.285 29.700 -0.017 0.000 1.012 222 E HN 0.273 nan 8.360 nan 0.000 0.482 223 R N 3.245 123.730 120.500 -0.025 0.000 2.502 223 R HA 0.055 4.395 4.340 0.000 0.000 0.292 223 R C -2.060 174.233 176.300 -0.012 0.000 0.998 223 R CA -0.803 55.284 56.100 -0.021 0.000 1.056 223 R CB -0.152 30.129 30.300 -0.032 0.000 0.939 223 R HN 0.052 nan 8.270 nan 0.000 0.411 224 P HA 0.067 nan 4.420 nan 0.000 0.274 224 P C -0.462 176.847 177.300 0.014 0.000 1.256 224 P CA -0.254 62.849 63.100 0.005 0.000 0.795 224 P CB 0.740 32.444 31.700 0.007 0.000 1.038 225 L N 1.649 122.887 121.223 0.024 0.000 2.375 225 L HA 0.355 4.696 4.340 0.000 0.000 0.271 225 L C -1.597 175.302 176.870 0.047 0.000 1.107 225 L CA -2.209 52.656 54.840 0.042 0.000 0.806 225 L CB 0.135 42.226 42.059 0.053 0.000 1.146 225 L HN 0.290 nan 8.230 nan 0.000 0.447 226 P HA 0.046 nan 4.420 nan 0.000 0.267 226 P C -2.187 175.155 177.300 0.069 0.000 1.200 226 P CA -1.132 62.011 63.100 0.071 0.000 0.772 226 P CB 0.177 31.936 31.700 0.098 0.000 0.855 227 P HA -0.191 nan 4.420 nan 0.000 0.218 227 P C 1.482 178.810 177.300 0.048 0.000 1.148 227 P CA 1.956 65.082 63.100 0.044 0.000 0.822 227 P CB -0.369 31.354 31.700 0.038 0.000 0.784 228 E N 0.511 120.767 120.200 0.094 0.000 2.110 228 E HA -0.188 4.162 4.350 0.000 0.000 0.193 228 E C 2.014 178.583 176.600 -0.051 0.000 0.988 228 E CA 1.468 57.940 56.400 0.120 0.000 0.804 228 E CB -1.506 28.382 29.700 0.313 0.000 0.745 228 E HN 0.191 nan 8.360 nan 0.000 0.458 229 L N 0.819 122.054 121.223 0.019 0.000 2.027 229 L HA -0.102 4.238 4.340 0.000 0.000 0.206 229 L C 2.238 179.067 176.870 -0.069 0.000 1.074 229 L CA 2.349 57.135 54.840 -0.091 0.000 0.745 229 L CB -0.287 41.849 42.059 0.129 0.000 0.898 229 L HN 0.292 nan 8.230 nan 0.000 0.433 230 E N 0.121 120.315 120.200 -0.011 0.000 2.118 230 E HA -0.235 4.115 4.350 0.000 0.000 0.195 230 E C 2.162 178.737 176.600 -0.041 0.000 0.992 230 E CA 1.375 57.768 56.400 -0.012 0.000 0.804 230 E CB -0.457 29.244 29.700 0.002 0.000 0.741 230 E HN 0.650 nan 8.360 nan 0.000 0.458 231 A N 0.808 123.597 122.820 -0.051 0.000 1.877 231 A HA -0.178 4.142 4.320 0.000 0.000 0.216 231 A C 2.080 179.608 177.584 -0.093 0.000 1.186 231 A CA 1.304 53.307 52.037 -0.056 0.000 0.620 231 A CB -0.843 18.140 19.000 -0.029 0.000 0.822 231 A HN 0.294 nan 8.150 nan 0.000 0.443 232 F N 0.498 120.242 119.950 -0.343 0.000 2.171 232 F HA -0.099 4.428 4.527 0.000 0.000 0.300 232 F C 1.820 177.491 175.800 -0.215 0.000 1.090 232 F CA 1.537 59.307 58.000 -0.383 0.000 1.293 232 F CB -0.183 38.310 39.000 -0.845 0.000 1.013 232 F HN 0.129 nan 8.300 nan 0.000 0.486 233 L N -0.448 120.687 121.223 -0.148 0.000 2.217 233 L HA -0.101 4.239 4.340 0.000 0.000 0.211 233 L C 2.574 179.343 176.870 -0.168 0.000 1.107 233 L CA 0.984 55.736 54.840 -0.147 0.000 0.783 233 L CB -0.860 41.187 42.059 -0.020 0.000 0.919 233 L HN 0.241 nan 8.230 nan 0.000 0.442 234 A N -0.400 122.335 122.820 -0.141 0.000 2.081 234 A HA 0.178 4.498 4.320 0.000 0.000 0.214 234 A C 2.232 179.734 177.584 -0.138 0.000 1.158 234 A CA 0.839 52.810 52.037 -0.110 0.000 0.724 234 A CB -0.288 18.670 19.000 -0.071 0.000 0.826 234 A HN 0.293 nan 8.150 nan 0.000 0.463 235 A N -0.795 121.909 122.820 -0.193 0.000 2.252 235 A HA 0.488 4.808 4.320 0.000 0.000 0.207 235 A C 1.056 178.505 177.584 -0.226 0.000 1.194 235 A CA 1.072 52.996 52.037 -0.189 0.000 0.809 235 A CB -0.762 18.127 19.000 -0.185 0.000 0.814 235 A HN 1.230 nan 8.150 nan 0.000 0.482 236 G N -1.565 107.087 108.800 -0.246 0.000 2.428 236 G HA2 0.440 4.400 3.960 0.000 0.000 0.304 236 G HA3 0.440 4.400 3.960 0.000 0.000 0.304 236 G C -0.350 174.448 174.900 -0.171 0.000 1.303 236 G CA 0.088 45.059 45.100 -0.214 0.000 0.825 236 G HN 0.769 nan 8.290 nan 0.000 0.484 237 S N -0.207 115.416 115.700 -0.129 0.000 2.603 237 S HA 0.578 5.048 4.470 0.000 0.000 0.268 237 S C -2.628 171.922 174.600 -0.084 0.000 1.317 237 S CA -0.899 57.250 58.200 -0.085 0.000 1.012 237 S CB 1.168 64.335 63.200 -0.054 0.000 0.926 237 S HN 0.368 nan 8.310 nan 0.000 0.539 238 P HA 0.168 nan 4.420 nan 0.000 0.258 238 P C -2.067 175.235 177.300 0.004 0.000 1.187 238 P CA -0.551 62.537 63.100 -0.021 0.000 0.767 238 P CB -0.200 31.494 31.700 -0.011 0.000 0.770 239 P HA 0.123 nan 4.420 nan 0.000 0.279 239 P C -0.811 176.542 177.300 0.088 0.000 1.276 239 P CA -0.175 62.988 63.100 0.105 0.000 0.801 239 P CB 0.915 32.770 31.700 0.258 0.000 1.127 240 V N 1.430 121.393 119.914 0.081 0.000 2.427 240 V HA 0.191 4.311 4.120 0.000 0.000 0.286 240 V C 0.568 176.695 176.094 0.055 0.000 1.034 240 V CA -0.514 61.808 62.300 0.036 0.000 0.893 240 V CB 0.543 32.365 31.823 -0.001 0.000 0.982 240 V HN 0.623 nan 8.190 nan 0.000 0.452 241 H N 5.674 124.696 119.070 -0.080 0.000 2.489 241 H HA 0.538 5.094 4.556 0.000 0.000 0.322 241 H C -1.077 174.157 175.328 -0.156 0.000 1.091 241 H CA -0.553 55.436 56.048 -0.098 0.000 1.291 241 H CB 1.276 30.959 29.762 -0.133 0.000 1.436 241 H HN 0.524 nan 8.280 nan 0.000 0.480 242 I N 4.008 124.084 120.570 -0.824 0.000 2.378 242 I HA 0.387 4.557 4.170 0.000 0.000 0.291 242 I C 0.228 175.735 176.117 -1.018 0.000 0.992 242 I CA -0.501 60.346 61.300 -0.754 0.000 1.154 242 I CB 2.060 39.776 38.000 -0.473 0.000 1.315 242 I HN 0.681 nan 8.210 nan 0.000 0.448 243 G N 4.808 113.085 108.800 -0.872 0.000 2.728 243 G HA2 0.527 4.487 3.960 0.000 0.000 0.294 243 G HA3 0.527 4.487 3.960 0.000 0.000 0.294 243 G C -0.950 173.725 174.900 -0.375 0.000 1.398 243 G CA -0.298 44.524 45.100 -0.464 0.000 1.183 243 G HN 0.372 nan 8.290 nan 0.000 0.578 244 F N 2.286 122.272 119.950 0.061 0.000 2.708 244 F HA 0.414 4.941 4.527 0.000 0.000 0.300 244 F C 1.788 177.197 175.800 -0.652 0.000 1.118 244 F CA -0.331 57.569 58.000 -0.168 0.000 1.307 244 F CB 0.394 39.358 39.000 -0.061 0.000 0.986 244 F HN 0.917 nan 8.300 nan 0.000 0.522 245 G N 0.812 109.520 108.800 -0.154 0.000 2.684 245 G HA2 -0.385 3.575 3.960 0.000 0.000 0.332 245 G HA3 -0.385 3.575 3.960 0.000 0.000 0.332 245 G C 1.355 176.277 174.900 0.037 0.000 1.306 245 G CA 0.756 45.825 45.100 -0.050 0.000 1.002 245 G HN 0.257 nan 8.290 nan 0.000 0.545 246 S N 1.205 116.927 115.700 0.036 0.000 2.660 246 S HA 0.309 4.779 4.470 0.000 0.000 0.228 246 S C 1.390 176.122 174.600 0.221 0.000 0.966 246 S CA 0.837 59.074 58.200 0.062 0.000 0.940 246 S CB -0.159 63.016 63.200 -0.041 0.000 0.773 246 S HN 0.711 nan 8.310 nan 0.000 0.535 247 S N 2.091 117.906 115.700 0.192 0.000 2.598 247 S HA 0.434 4.904 4.470 0.000 0.000 0.256 247 S C 0.604 175.444 174.600 0.400 0.000 1.350 247 S CA -0.394 57.949 58.200 0.239 0.000 0.984 247 S CB 0.661 63.937 63.200 0.127 0.000 0.930 247 S HN 0.628 nan 8.310 nan 0.000 0.577 248 S N -1.436 114.418 115.700 0.257 0.000 2.661 248 S HA 0.849 5.319 4.470 0.000 0.000 0.268 248 S C -0.286 174.337 174.600 0.038 0.000 1.162 248 S CA -0.405 57.880 58.200 0.142 0.000 0.817 248 S CB 0.950 64.340 63.200 0.317 0.000 1.141 248 S HN 1.979 nan 8.310 nan 0.000 0.477 249 G N -0.432 108.345 108.800 -0.038 0.000 2.663 249 G HA2 0.410 4.370 3.960 0.000 0.000 0.686 249 G HA3 0.410 4.370 3.960 0.000 0.000 0.686 249 G C 0.346 175.216 174.900 -0.050 0.000 1.288 249 G CA 0.378 45.459 45.100 -0.031 0.000 0.836 249 G HN 1.754 nan 8.290 nan 0.000 0.584 250 R N -0.220 120.256 120.500 -0.040 0.000 2.235 250 R HA 0.352 4.692 4.340 0.000 0.000 0.213 250 R C 2.994 179.269 176.300 -0.043 0.000 1.059 250 R CA 2.467 58.544 56.100 -0.039 0.000 0.997 250 R CB -0.928 29.354 30.300 -0.029 0.000 0.884 250 R HN 2.266 nan 8.270 nan 0.000 0.462 251 G N 1.856 110.625 108.800 -0.052 0.000 2.421 251 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 251 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 251 G C 1.707 176.531 174.900 -0.127 0.000 1.171 251 G CA 1.229 46.282 45.100 -0.078 0.000 0.775 251 G HN 0.744 nan 8.290 nan 0.000 0.543 252 I N -0.848 119.632 120.570 -0.150 0.000 2.394 252 I HA 0.101 4.272 4.170 0.000 0.000 0.251 252 I C 2.849 178.967 176.117 0.001 0.000 1.136 252 I CA 1.262 62.435 61.300 -0.211 0.000 1.425 252 I CB -0.511 37.406 38.000 -0.139 0.000 1.079 252 I HN 0.147 nan 8.210 nan 0.000 0.425 253 A N 2.053 124.874 122.820 0.001 0.000 1.883 253 A HA -0.229 4.091 4.320 0.000 0.000 0.217 253 A C 1.976 179.575 177.584 0.026 0.000 1.186 253 A CA 2.308 54.358 52.037 0.022 0.000 0.624 253 A CB -0.792 18.200 19.000 -0.012 0.000 0.822 253 A HN 0.520 nan 8.150 nan 0.000 0.444 254 D N 0.117 120.516 120.400 -0.002 0.000 2.117 254 D HA -0.052 4.588 4.640 0.000 0.000 0.197 254 D C 2.244 178.552 176.300 0.013 0.000 0.987 254 D CA 1.522 55.523 54.000 0.002 0.000 0.829 254 D CB -0.596 40.196 40.800 -0.013 0.000 0.961 254 D HN 0.433 nan 8.370 nan 0.000 0.460 255 A N 1.329 124.138 122.820 -0.017 0.000 1.908 255 A HA -0.101 4.219 4.320 0.000 0.000 0.218 255 A C 2.352 180.015 177.584 0.131 0.000 1.181 255 A CA 2.394 54.425 52.037 -0.011 0.000 0.627 255 A CB -0.727 18.160 19.000 -0.189 0.000 0.818 255 A HN 0.251 nan 8.150 nan 0.000 0.445 256 A N -0.477 122.474 122.820 0.219 0.000 1.877 256 A HA -0.146 4.174 4.320 0.000 0.000 0.216 256 A C 2.244 179.881 177.584 0.088 0.000 1.186 256 A CA 2.424 54.578 52.037 0.194 0.000 0.620 256 A CB -0.703 18.400 19.000 0.172 0.000 0.822 256 A HN 0.466 nan 8.150 nan 0.000 0.443 257 K N -0.582 119.859 120.400 0.069 0.000 2.063 257 K HA -0.097 4.223 4.320 0.000 0.000 0.208 257 K C 1.994 178.638 176.600 0.073 0.000 1.048 257 K CA 1.722 58.041 56.287 0.054 0.000 0.928 257 K CB -1.034 31.491 32.500 0.041 0.000 0.713 257 K HN 0.345 nan 8.250 nan 0.000 0.442 258 V N 0.636 120.597 119.914 0.078 0.000 2.358 258 V HA -0.095 4.025 4.120 0.000 0.000 0.246 258 V C 2.736 178.884 176.094 0.089 0.000 1.047 258 V CA 1.922 64.285 62.300 0.105 0.000 1.035 258 V CB -1.009 30.857 31.823 0.072 0.000 0.658 258 V HN 0.648 nan 8.190 nan 0.000 0.452 259 A N -0.089 122.765 122.820 0.057 0.000 1.877 259 A HA -0.174 4.146 4.320 0.000 0.000 0.216 259 A C 2.411 180.016 177.584 0.035 0.000 1.186 259 A CA 2.139 54.191 52.037 0.025 0.000 0.620 259 A CB -0.756 18.259 19.000 0.024 0.000 0.822 259 A HN 0.319 nan 8.150 nan 0.000 0.443 260 V N 0.019 119.962 119.914 0.047 0.000 2.287 260 V HA -0.313 3.807 4.120 0.000 0.000 0.248 260 V C 2.547 178.697 176.094 0.094 0.000 1.053 260 V CA 2.455 64.788 62.300 0.054 0.000 1.027 260 V CB -0.748 31.103 31.823 0.045 0.000 0.646 260 V HN 0.761 nan 8.190 nan 0.000 0.447 261 E N -0.153 120.129 120.200 0.137 0.000 2.085 261 E HA -0.243 4.107 4.350 0.000 0.000 0.194 261 E C 2.223 179.045 176.600 0.369 0.000 0.994 261 E CA 1.426 57.963 56.400 0.228 0.000 0.801 261 E CB -0.200 29.665 29.700 0.276 0.000 0.743 261 E HN 0.592 nan 8.360 nan 0.000 0.453 262 A N 0.646 123.605 122.820 0.231 0.000 1.929 262 A HA -0.107 4.213 4.320 0.000 0.000 0.216 262 A C 2.093 179.699 177.584 0.038 0.000 1.176 262 A CA 0.970 53.014 52.037 0.011 0.000 0.628 262 A CB -0.440 18.421 19.000 -0.232 0.000 0.816 262 A HN 0.276 nan 8.150 nan 0.000 0.444 263 I N -0.885 119.711 120.570 0.043 0.000 2.315 263 I HA -0.229 3.941 4.170 0.000 0.000 0.248 263 I C 2.675 178.831 176.117 0.065 0.000 1.117 263 I CA 1.168 62.490 61.300 0.036 0.000 1.404 263 I CB -0.275 37.743 38.000 0.030 0.000 1.071 263 I HN 0.242 nan 8.210 nan 0.000 0.419 264 R N 0.674 121.230 120.500 0.094 0.000 2.148 264 R HA -0.049 4.291 4.340 0.000 0.000 0.227 264 R C 2.370 178.731 176.300 0.101 0.000 1.103 264 R CA 1.196 57.351 56.100 0.092 0.000 0.983 264 R CB -0.336 30.018 30.300 0.091 0.000 0.874 264 R HN 0.345 nan 8.270 nan 0.000 0.451 265 A N 0.747 123.659 122.820 0.154 0.000 2.067 265 A HA -0.104 4.216 4.320 0.000 0.000 0.219 265 A C 1.575 179.224 177.584 0.107 0.000 1.158 265 A CA 0.948 53.090 52.037 0.175 0.000 0.661 265 A CB 0.053 19.279 19.000 0.377 0.000 0.801 265 A HN 0.185 nan 8.150 nan 0.000 0.452 266 Q N -1.031 118.814 119.800 0.074 0.000 2.280 266 Q HA 0.190 4.530 4.340 0.000 0.000 0.202 266 Q C 0.967 176.988 176.000 0.034 0.000 0.903 266 Q CA 0.519 56.347 55.803 0.041 0.000 0.948 266 Q CB 0.082 28.831 28.738 0.018 0.000 1.058 266 Q HN 0.844 nan 8.270 nan 0.000 0.493 267 G N 2.317 111.143 108.800 0.043 0.000 2.225 267 G HA2 -0.266 3.694 3.960 0.000 0.000 0.267 267 G HA3 -0.266 3.694 3.960 0.000 0.000 0.267 267 G C 0.026 174.943 174.900 0.028 0.000 1.024 267 G CA 0.299 45.419 45.100 0.033 0.000 0.784 267 G HN 0.105 nan 8.290 nan 0.000 0.507 268 R N -0.587 119.935 120.500 0.036 0.000 2.758 268 R HA 0.665 5.005 4.340 0.000 0.000 0.265 268 R C 0.786 177.123 176.300 0.062 0.000 1.016 268 R CA -0.979 55.142 56.100 0.036 0.000 1.040 268 R CB 0.675 30.992 30.300 0.029 0.000 1.152 268 R HN 0.358 nan 8.270 nan 0.000 0.503 269 R N -0.043 120.502 120.500 0.076 0.000 2.543 269 R HA 0.558 4.898 4.340 0.000 0.000 0.268 269 R C -0.340 176.080 176.300 0.199 0.000 1.067 269 R CA -0.779 55.415 56.100 0.155 0.000 1.142 269 R CB 0.969 31.352 30.300 0.139 0.000 1.110 269 R HN 0.187 nan 8.270 nan 0.000 0.549 270 V N 2.616 122.688 119.914 0.264 0.000 2.604 270 V HA 0.454 4.574 4.120 0.000 0.000 0.305 270 V C -0.235 175.962 176.094 0.172 0.000 1.043 270 V CA -0.668 61.737 62.300 0.175 0.000 0.888 270 V CB 1.978 33.855 31.823 0.090 0.000 0.995 270 V HN 0.568 nan 8.190 nan 0.000 0.429 271 I N 5.180 125.835 120.570 0.142 0.000 2.439 271 I HA 0.410 4.580 4.170 0.000 0.000 0.285 271 I C -1.150 175.005 176.117 0.064 0.000 1.021 271 I CA -0.572 60.816 61.300 0.147 0.000 1.091 271 I CB 1.827 40.013 38.000 0.309 0.000 1.242 271 I HN 0.409 nan 8.210 nan 0.000 0.439 272 L N 6.250 127.470 121.223 -0.006 0.000 2.305 272 L HA 0.490 4.830 4.340 0.000 0.000 0.284 272 L C -0.176 176.688 176.870 -0.010 0.000 1.013 272 L CA 0.218 55.003 54.840 -0.091 0.000 0.819 272 L CB 1.736 43.737 42.059 -0.097 0.000 1.227 272 L HN 0.415 nan 8.230 nan 0.000 0.417 273 S N 4.853 120.566 115.700 0.023 0.000 2.505 273 S HA 0.316 4.786 4.470 0.000 0.000 0.276 273 S C 1.258 175.892 174.600 0.056 0.000 1.274 273 S CA -0.475 57.826 58.200 0.168 0.000 1.053 273 S CB 0.812 64.249 63.200 0.396 0.000 0.919 273 S HN 0.684 nan 8.310 nan 0.000 0.490 274 R N 2.552 123.078 120.500 0.043 0.000 2.096 274 R HA 0.017 4.357 4.340 0.000 0.000 0.235 274 R C 1.363 177.690 176.300 0.044 0.000 1.127 274 R CA 0.728 56.837 56.100 0.016 0.000 0.968 274 R CB -0.529 29.768 30.300 -0.005 0.000 0.861 274 R HN 0.914 nan 8.270 nan 0.000 0.440 275 G N 0.186 109.043 108.800 0.094 0.000 2.814 275 G HA2 -0.229 3.731 3.960 0.000 0.000 0.677 275 G HA3 -0.229 3.731 3.960 0.000 0.000 0.677 275 G C 0.244 175.249 174.900 0.174 0.000 1.429 275 G CA -0.089 45.106 45.100 0.158 0.000 0.868 275 G HN 0.496 nan 8.290 nan 0.000 0.553 276 W N -0.497 120.815 121.300 0.020 0.000 2.525 276 W HA 0.030 4.690 4.660 0.000 0.000 0.259 276 W C 1.558 178.092 176.519 0.024 0.000 1.253 276 W CA 2.085 59.441 57.345 0.019 0.000 1.262 276 W CB -1.514 27.959 29.460 0.021 0.000 1.122 276 W HN 1.179 nan 8.180 nan 0.000 0.607 277 T N -1.096 113.133 114.554 -0.542 0.000 3.144 277 T HA 0.072 4.422 4.350 0.000 0.000 0.249 277 T C 0.365 174.919 174.700 -0.243 0.000 1.089 277 T CA 0.196 61.948 62.100 -0.580 0.000 0.989 277 T CB -0.439 68.041 68.868 -0.647 0.000 0.992 277 T HN 0.076 nan 8.240 nan 0.000 0.540 278 E N 1.133 121.258 120.200 -0.125 0.000 2.240 278 E HA -0.145 4.205 4.350 0.000 0.000 0.194 278 E C -0.252 176.311 176.600 -0.063 0.000 1.385 278 E CA 0.184 56.543 56.400 -0.069 0.000 0.686 278 E CB -2.409 27.251 29.700 -0.067 0.000 1.125 278 E HN 0.646 nan 8.360 nan 0.000 0.359 279 L N -0.024 121.174 121.223 -0.041 0.000 2.483 279 L HA 0.217 4.557 4.340 0.000 0.000 0.275 279 L C 1.207 178.057 176.870 -0.034 0.000 1.220 279 L CA -0.096 54.729 54.840 -0.025 0.000 0.833 279 L CB 0.379 42.444 42.059 0.011 0.000 1.102 279 L HN 0.225 nan 8.230 nan 0.000 0.490 280 V N 0.355 120.251 119.914 -0.031 0.000 3.040 280 V HA 0.531 4.651 4.120 0.000 0.000 0.312 280 V C -0.310 175.765 176.094 -0.031 0.000 1.115 280 V CA -1.111 61.166 62.300 -0.039 0.000 0.998 280 V CB 1.877 33.676 31.823 -0.038 0.000 1.042 280 V HN 0.544 nan 8.190 nan 0.000 0.433 281 L N 2.727 123.926 121.223 -0.041 0.000 2.436 281 L HA 0.382 4.722 4.340 0.000 0.000 0.265 281 L C -1.248 175.614 176.870 -0.014 0.000 1.168 281 L CA -1.281 53.542 54.840 -0.028 0.000 0.815 281 L CB 1.047 43.082 42.059 -0.040 0.000 1.109 281 L HN 0.547 nan 8.230 nan 0.000 0.462 282 P HA -0.090 nan 4.420 nan 0.000 0.222 282 P C -1.020 176.281 177.300 0.002 0.000 1.147 282 P CA 0.940 64.043 63.100 0.004 0.000 0.790 282 P CB 0.081 31.790 31.700 0.015 0.000 0.780 283 D N -4.625 115.776 120.400 0.003 0.000 2.779 283 D HA 0.357 4.997 4.640 0.000 0.000 0.331 283 D C -0.521 175.781 176.300 0.004 0.000 1.331 283 D CA -0.246 53.757 54.000 0.005 0.000 0.866 283 D CB -0.432 40.375 40.800 0.013 0.000 1.409 283 D HN -0.177 nan 8.370 nan 0.000 0.486 284 D N -1.012 119.394 120.400 0.010 0.000 2.463 284 D HA 0.266 4.906 4.640 0.000 0.000 0.224 284 D C 0.498 176.821 176.300 0.039 0.000 1.174 284 D CA -0.439 53.570 54.000 0.014 0.000 0.829 284 D CB -0.174 40.631 40.800 0.009 0.000 0.993 284 D HN 0.306 nan 8.370 nan 0.000 0.497 285 R N 0.467 120.996 120.500 0.048 0.000 2.738 285 R HA 0.211 4.551 4.340 0.000 0.000 0.268 285 R C 0.510 176.876 176.300 0.110 0.000 1.062 285 R CA -0.116 56.025 56.100 0.069 0.000 1.158 285 R CB 0.646 30.983 30.300 0.063 0.000 1.046 285 R HN 0.142 nan 8.270 nan 0.000 0.493 286 D N 0.994 121.469 120.400 0.126 0.000 2.348 286 D HA -0.127 4.513 4.640 0.000 0.000 0.216 286 D C 0.604 177.075 176.300 0.284 0.000 0.970 286 D CA 0.969 55.084 54.000 0.192 0.000 0.889 286 D CB 0.045 40.929 40.800 0.140 0.000 0.912 286 D HN 0.575 nan 8.370 nan 0.000 0.524 287 D N -0.238 120.296 120.400 0.223 0.000 2.349 287 D HA -0.064 4.576 4.640 0.000 0.000 0.224 287 D C 0.328 176.860 176.300 0.386 0.000 1.029 287 D CA -0.105 54.052 54.000 0.262 0.000 0.879 287 D CB -0.259 40.629 40.800 0.146 0.000 0.906 287 D HN 0.024 nan 8.370 nan 0.000 0.528 288 C N 0.182 119.660 119.300 0.297 0.000 2.634 288 C HA 0.689 5.149 4.460 0.000 0.000 0.313 288 C C -0.970 173.983 174.990 -0.062 0.000 1.198 288 C CA -0.983 58.120 59.018 0.142 0.000 1.605 288 C CB 1.010 28.792 27.740 0.069 0.000 2.196 288 C HN 0.231 nan 8.230 nan 0.000 0.486 289 F N 1.716 121.344 119.950 -0.537 0.000 2.557 289 F HA 0.669 5.196 4.527 0.000 0.000 0.316 289 F C -0.046 175.562 175.800 -0.320 0.000 1.141 289 F CA -0.340 57.266 58.000 -0.656 0.000 0.922 289 F CB 1.136 39.252 39.000 -1.473 0.000 1.194 289 F HN 0.773 nan 8.300 nan 0.000 0.443 290 A N 7.048 129.506 122.820 -0.604 0.000 2.305 290 A HA 0.845 5.165 4.320 0.000 0.000 0.322 290 A C -0.748 176.585 177.584 -0.418 0.000 1.187 290 A CA -0.491 51.327 52.037 -0.365 0.000 0.825 290 A CB 0.500 19.337 19.000 -0.272 0.000 1.164 290 A HN 0.839 nan 8.150 nan 0.000 0.498 291 I N -1.451 119.039 120.570 -0.134 0.000 3.239 291 I HA 0.698 4.868 4.170 0.000 0.000 0.314 291 I C -1.051 175.079 176.117 0.023 0.000 1.126 291 I CA -1.037 60.240 61.300 -0.037 0.000 0.973 291 I CB 2.037 40.117 38.000 0.133 0.000 1.252 291 I HN 0.442 nan 8.210 nan 0.000 0.463 292 D N 0.599 121.020 120.400 0.035 0.000 2.607 292 D HA 0.196 4.836 4.640 0.000 0.000 0.253 292 D C -0.743 175.579 176.300 0.036 0.000 1.171 292 D CA -0.291 53.729 54.000 0.034 0.000 1.084 292 D CB 0.449 41.255 40.800 0.011 0.000 1.203 292 D HN 0.655 nan 8.370 nan 0.000 0.629 293 E N 0.511 120.703 120.200 -0.012 0.000 2.558 293 E HA 0.216 4.566 4.350 0.000 0.000 0.255 293 E C -1.268 175.291 176.600 -0.068 0.000 0.968 293 E CA 0.396 56.743 56.400 -0.088 0.000 0.939 293 E CB 0.205 29.848 29.700 -0.095 0.000 0.921 293 E HN 0.076 nan 8.360 nan 0.000 0.477 294 V N 4.583 124.424 119.914 -0.123 0.000 3.087 294 V HA 0.176 4.296 4.120 0.000 0.000 0.306 294 V C -0.467 175.568 176.094 -0.098 0.000 1.187 294 V CA -1.203 61.077 62.300 -0.034 0.000 0.999 294 V CB 2.120 34.006 31.823 0.105 0.000 1.049 294 V HN 0.796 nan 8.190 nan 0.000 0.431 295 N N 2.616 121.291 118.700 -0.041 0.000 2.399 295 N HA 0.017 4.757 4.740 0.000 0.000 0.284 295 N C 0.667 176.183 175.510 0.009 0.000 1.283 295 N CA 0.287 53.304 53.050 -0.056 0.000 0.972 295 N CB 0.064 38.532 38.487 -0.032 0.000 1.328 295 N HN 0.546 nan 8.380 nan 0.000 0.486 296 F N 1.999 121.750 119.950 -0.332 0.000 2.216 296 F HA -0.114 4.413 4.527 0.000 0.000 0.300 296 F C 2.099 177.481 175.800 -0.697 0.000 1.085 296 F CA 0.929 58.508 58.000 -0.703 0.000 1.326 296 F CB -0.453 37.974 39.000 -0.954 0.000 1.027 296 F HN 0.588 nan 8.300 nan 0.000 0.497 297 Q N -0.712 118.973 119.800 -0.191 0.000 2.226 297 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 297 Q C 2.359 178.332 176.000 -0.044 0.000 0.975 297 Q CA 1.443 57.177 55.803 -0.115 0.000 0.866 297 Q CB -0.243 28.460 28.738 -0.058 0.000 0.915 297 Q HN 0.381 nan 8.270 nan 0.000 0.440 298 A N 0.315 123.115 122.820 -0.033 0.000 1.887 298 A HA -0.071 4.250 4.320 0.000 0.000 0.212 298 A C 1.925 179.530 177.584 0.036 0.000 1.198 298 A CA 0.462 52.504 52.037 0.008 0.000 0.628 298 A CB -0.443 18.562 19.000 0.009 0.000 0.847 298 A HN 0.308 nan 8.150 nan 0.000 0.449 299 L N -0.975 120.269 121.223 0.034 0.000 2.046 299 L HA -0.063 4.277 4.340 0.000 0.000 0.208 299 L C 1.878 178.865 176.870 0.195 0.000 1.077 299 L CA 1.872 56.763 54.840 0.086 0.000 0.747 299 L CB -0.896 41.201 42.059 0.063 0.000 0.896 299 L HN 0.335 nan 8.230 nan 0.000 0.432 300 F N 0.144 120.030 119.950 -0.106 0.000 2.494 300 F HA -0.085 4.442 4.527 0.000 0.000 0.298 300 F C 2.334 178.109 175.800 -0.042 0.000 1.106 300 F CA 0.769 58.707 58.000 -0.104 0.000 1.452 300 F CB -0.897 38.042 39.000 -0.101 0.000 1.085 300 F HN 0.186 nan 8.300 nan 0.000 0.569 301 R N -0.470 120.126 120.500 0.161 0.000 2.334 301 R HA 0.116 4.456 4.340 0.000 0.000 0.216 301 R C 1.315 177.651 176.300 0.060 0.000 0.905 301 R CA 0.035 56.189 56.100 0.089 0.000 1.064 301 R CB 0.289 30.629 30.300 0.067 0.000 1.046 301 R HN 0.004 nan 8.270 nan 0.000 0.508 302 R N 0.020 120.560 120.500 0.068 0.000 2.476 302 R HA 0.147 4.487 4.340 0.000 0.000 0.276 302 R C 0.468 176.793 176.300 0.042 0.000 0.941 302 R CA 0.183 56.312 56.100 0.047 0.000 1.088 302 R CB 0.634 30.965 30.300 0.052 0.000 1.216 302 R HN 0.015 nan 8.270 nan 0.000 0.533 303 V N -3.223 116.714 119.914 0.038 0.000 2.881 303 V HA 0.729 4.849 4.120 0.000 0.000 0.316 303 V C 1.239 177.330 176.094 -0.005 0.000 1.070 303 V CA -0.549 61.765 62.300 0.023 0.000 0.976 303 V CB 1.878 33.714 31.823 0.022 0.000 1.038 303 V HN -0.032 nan 8.190 nan 0.000 0.446 304 A N 2.139 124.956 122.820 -0.005 0.000 1.930 304 A HA 0.652 4.972 4.320 0.000 0.000 0.217 304 A C 1.243 178.805 177.584 -0.038 0.000 1.175 304 A CA 1.556 53.583 52.037 -0.017 0.000 0.627 304 A CB -0.450 18.544 19.000 -0.010 0.000 0.815 304 A HN 2.281 nan 8.150 nan 0.000 0.443 305 A N -2.135 120.652 122.820 -0.056 0.000 2.586 305 A HA 0.555 4.875 4.320 0.000 0.000 0.290 305 A C -0.929 176.570 177.584 -0.142 0.000 1.086 305 A CA 0.092 52.072 52.037 -0.095 0.000 0.665 305 A CB 0.458 19.413 19.000 -0.075 0.000 1.279 305 A HN 1.380 nan 8.150 nan 0.000 0.423 306 V N -1.196 118.597 119.914 -0.201 0.000 2.656 306 V HA 0.842 4.962 4.120 0.000 0.000 0.307 306 V C -0.707 175.273 176.094 -0.189 0.000 1.051 306 V CA -0.623 61.529 62.300 -0.247 0.000 0.893 306 V CB 1.395 32.905 31.823 -0.522 0.000 0.999 306 V HN 0.728 nan 8.190 nan 0.000 0.426 307 I N 5.587 126.048 120.570 -0.182 0.000 2.382 307 I HA 0.692 4.862 4.170 0.000 0.000 0.286 307 I C -0.152 175.907 176.117 -0.097 0.000 1.002 307 I CA -0.223 60.975 61.300 -0.169 0.000 1.135 307 I CB 1.192 39.106 38.000 -0.143 0.000 1.288 307 I HN 1.089 nan 8.210 nan 0.000 0.448 308 H N 2.740 121.862 119.070 0.085 0.000 2.960 308 H HA 0.439 4.995 4.556 0.000 0.000 0.303 308 H C 0.338 175.979 175.328 0.521 0.000 1.412 308 H CA -0.860 55.359 56.048 0.284 0.000 1.227 308 H CB 0.533 30.444 29.762 0.248 0.000 1.912 308 H HN 0.471 nan 8.280 nan 0.000 0.583 309 H N -1.383 118.078 119.070 0.651 0.000 2.548 309 H HA 0.235 4.791 4.556 0.000 0.000 0.268 309 H C 1.128 176.684 175.328 0.380 0.000 0.975 309 H CA 0.418 56.734 56.048 0.447 0.000 1.195 309 H CB -0.294 29.706 29.762 0.395 0.000 1.397 309 H HN 1.117 nan 8.280 nan 0.000 0.572 310 G N 0.496 109.434 108.800 0.230 0.000 2.157 310 G HA2 -0.289 3.671 3.960 0.000 0.000 0.239 310 G HA3 -0.289 3.671 3.960 0.000 0.000 0.239 310 G C 0.169 175.026 174.900 -0.072 0.000 0.982 310 G CA 0.285 45.490 45.100 0.175 0.000 0.650 310 G HN 0.561 nan 8.290 nan 0.000 0.527 311 S N -0.002 115.444 115.700 -0.423 0.000 2.576 311 S HA 0.517 4.987 4.470 0.000 0.000 0.272 311 S C 1.950 176.285 174.600 -0.442 0.000 1.352 311 S CA 0.529 58.576 58.200 -0.256 0.000 1.021 311 S CB 1.182 64.290 63.200 -0.152 0.000 0.887 311 S HN 1.408 nan 8.310 nan 0.000 0.542 312 A N 2.908 125.455 122.820 -0.456 0.000 1.883 312 A HA -0.050 4.270 4.320 0.000 0.000 0.217 312 A C 2.220 179.659 177.584 -0.240 0.000 1.186 312 A CA 2.082 53.717 52.037 -0.670 0.000 0.624 312 A CB -1.556 17.327 19.000 -0.196 0.000 0.822 312 A HN 0.910 nan 8.150 nan 0.000 0.444 313 G N -1.133 107.570 108.800 -0.161 0.000 2.480 313 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 313 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 313 G C 1.588 176.472 174.900 -0.028 0.000 1.200 313 G CA 1.709 46.760 45.100 -0.081 0.000 0.782 313 G HN 0.432 nan 8.290 nan 0.000 0.554 314 T N 0.254 114.781 114.554 -0.046 0.000 2.803 314 T HA -0.086 4.264 4.350 0.000 0.000 0.269 314 T C 2.104 176.702 174.700 -0.170 0.000 1.052 314 T CA 1.623 63.718 62.100 -0.008 0.000 1.136 314 T CB -0.089 68.783 68.868 0.006 0.000 0.864 314 T HN 0.547 nan 8.240 nan 0.000 0.467 315 E N -0.151 119.865 120.200 -0.306 0.000 2.112 315 E HA -0.135 4.215 4.350 0.000 0.000 0.190 315 E C 1.978 178.531 176.600 -0.079 0.000 0.979 315 E CA 0.738 56.998 56.400 -0.232 0.000 0.814 315 E CB -0.003 29.544 29.700 -0.255 0.000 0.762 315 E HN 0.600 nan 8.360 nan 0.000 0.460 316 H N -0.759 118.241 119.070 -0.116 0.000 2.387 316 H HA -0.080 4.476 4.556 0.000 0.000 0.299 316 H C 1.982 177.330 175.328 0.032 0.000 1.090 316 H CA 1.526 57.564 56.048 -0.017 0.000 1.332 316 H CB 0.088 29.837 29.762 -0.022 0.000 1.386 316 H HN 0.028 nan 8.280 nan 0.000 0.516 317 V N 0.317 120.325 119.914 0.157 0.000 2.358 317 V HA -0.240 3.880 4.120 0.000 0.000 0.246 317 V C 2.526 178.774 176.094 0.256 0.000 1.047 317 V CA 1.628 64.014 62.300 0.144 0.000 1.035 317 V CB -0.929 30.928 31.823 0.058 0.000 0.658 317 V HN 0.575 nan 8.190 nan 0.000 0.452 318 A N -0.400 122.619 122.820 0.331 0.000 1.898 318 A HA -0.201 4.119 4.320 0.000 0.000 0.216 318 A C 2.397 180.068 177.584 0.146 0.000 1.181 318 A CA 2.405 54.621 52.037 0.299 0.000 0.620 318 A CB -0.901 18.179 19.000 0.134 0.000 0.819 318 A HN 0.492 nan 8.150 nan 0.000 0.442 319 T N -0.154 114.459 114.554 0.099 0.000 2.708 319 T HA -0.130 4.220 4.350 0.000 0.000 0.266 319 T C 2.029 176.767 174.700 0.064 0.000 1.037 319 T CA 1.652 63.784 62.100 0.054 0.000 1.146 319 T CB -0.235 68.633 68.868 0.000 0.000 0.865 319 T HN 0.540 nan 8.240 nan 0.000 0.435 320 R N 1.080 121.631 120.500 0.084 0.000 2.148 320 R HA 0.146 4.486 4.340 0.000 0.000 0.227 320 R C 2.448 178.795 176.300 0.078 0.000 1.103 320 R CA 0.984 57.132 56.100 0.079 0.000 0.983 320 R CB -0.230 30.123 30.300 0.088 0.000 0.874 320 R HN 0.299 nan 8.270 nan 0.000 0.451 321 A N 0.458 123.342 122.820 0.106 0.000 2.238 321 A HA 0.183 4.503 4.320 0.000 0.000 0.208 321 A C 1.435 179.065 177.584 0.077 0.000 1.177 321 A CA 0.615 52.718 52.037 0.110 0.000 0.804 321 A CB -0.267 18.850 19.000 0.194 0.000 0.823 321 A HN 0.405 nan 8.150 nan 0.000 0.482 322 G N -0.904 107.932 108.800 0.060 0.000 2.249 322 G HA2 -0.138 3.822 3.960 0.000 0.000 0.273 322 G HA3 -0.138 3.822 3.960 0.000 0.000 0.273 322 G C 0.213 175.126 174.900 0.022 0.000 1.036 322 G CA 0.535 45.657 45.100 0.035 0.000 0.824 322 G HN 1.337 nan 8.290 nan 0.000 0.504 323 V N 0.236 120.161 119.914 0.018 0.000 2.483 323 V HA 0.717 4.838 4.120 0.000 0.000 0.295 323 V C -1.910 174.160 176.094 -0.039 0.000 1.035 323 V CA -2.335 59.953 62.300 -0.021 0.000 0.896 323 V CB 1.766 33.553 31.823 -0.060 0.000 0.986 323 V HN 0.077 nan 8.190 nan 0.000 0.447 324 P HA 0.192 nan 4.420 nan 0.000 0.266 324 P C -1.310 175.946 177.300 -0.074 0.000 1.195 324 P CA 0.286 63.358 63.100 -0.048 0.000 0.768 324 P CB 0.239 31.912 31.700 -0.045 0.000 0.838 325 Q N 1.531 121.292 119.800 -0.066 0.000 2.365 325 Q HA 0.611 4.951 4.340 0.000 0.000 0.269 325 Q C -1.004 174.912 176.000 -0.140 0.000 1.061 325 Q CA -0.840 54.896 55.803 -0.111 0.000 0.816 325 Q CB 2.394 31.102 28.738 -0.049 0.000 1.325 325 Q HN 0.367 nan 8.270 nan 0.000 0.446 326 L N 2.760 123.859 121.223 -0.207 0.000 2.345 326 L HA 0.489 4.829 4.340 0.000 0.000 0.274 326 L C -1.374 175.356 176.870 -0.234 0.000 0.999 326 L CA -0.908 53.841 54.840 -0.151 0.000 0.849 326 L CB 1.219 43.218 42.059 -0.100 0.000 1.220 326 L HN 0.435 nan 8.230 nan 0.000 0.422 327 V N 6.167 125.977 119.914 -0.173 0.000 2.407 327 V HA 0.356 4.476 4.120 0.000 0.000 0.278 327 V C 0.340 176.448 176.094 0.024 0.000 1.037 327 V CA -0.237 61.976 62.300 -0.144 0.000 0.900 327 V CB 1.585 33.372 31.823 -0.060 0.000 0.983 327 V HN 0.569 nan 8.190 nan 0.000 0.459 328 I N 7.327 127.935 120.570 0.064 0.000 2.557 328 I HA 0.286 4.456 4.170 0.000 0.000 0.277 328 I C -2.186 173.980 176.117 0.082 0.000 1.106 328 I CA -1.736 59.588 61.300 0.040 0.000 1.180 328 I CB 1.528 39.479 38.000 -0.081 0.000 1.392 328 I HN 0.447 nan 8.210 nan 0.000 0.506 329 P HA 0.128 nan 4.420 nan 0.000 0.269 329 P C -0.252 177.106 177.300 0.098 0.000 1.209 329 P CA 0.080 63.264 63.100 0.141 0.000 0.776 329 P CB 1.438 33.223 31.700 0.142 0.000 0.876 330 R N 1.654 122.228 120.500 0.123 0.000 2.470 330 R HA 0.202 4.542 4.340 0.000 0.000 0.210 330 R C 0.911 177.274 176.300 0.105 0.000 0.873 330 R CA 0.095 56.245 56.100 0.083 0.000 1.015 330 R CB 0.253 30.596 30.300 0.073 0.000 1.348 330 R HN 0.658 nan 8.270 nan 0.000 0.650 331 N N -0.173 118.629 118.700 0.170 0.000 3.378 331 N HA 0.057 4.797 4.740 0.000 0.000 0.294 331 N C -0.311 175.361 175.510 0.270 0.000 1.544 331 N CA 0.061 53.232 53.050 0.201 0.000 0.872 331 N CB 0.977 39.571 38.487 0.179 0.000 1.670 331 N HN -0.017 nan 8.380 nan 0.000 0.551 332 T N -0.448 114.266 114.554 0.266 0.000 13.443 332 T HA -0.392 3.958 4.350 0.000 0.000 0.405 332 T C 0.564 175.389 174.700 0.208 0.000 1.454 332 T CA 2.133 64.363 62.100 0.217 0.000 2.265 332 T CB -2.261 66.784 68.868 0.294 0.000 2.683 332 T HN 0.915 nan 8.240 nan 0.000 0.391 333 D N 1.461 122.016 120.400 0.259 0.000 2.325 333 D HA 0.160 4.800 4.640 0.000 0.000 0.225 333 D C 1.868 178.464 176.300 0.495 0.000 1.096 333 D CA 0.447 54.626 54.000 0.298 0.000 0.844 333 D CB -0.350 40.680 40.800 0.383 0.000 0.925 333 D HN 0.820 nan 8.370 nan 0.000 0.513 334 Q N 0.042 120.095 119.800 0.422 0.000 2.123 334 Q HA 0.005 4.345 4.340 0.000 0.000 0.199 334 Q C -0.550 175.650 176.000 0.334 0.000 0.966 334 Q CA 1.022 57.061 55.803 0.394 0.000 0.845 334 Q CB -0.834 28.079 28.738 0.291 0.000 0.907 334 Q HN 0.352 nan 8.270 nan 0.000 0.439 335 P HA -0.197 nan 4.420 nan 0.000 0.216 335 P C 0.831 178.265 177.300 0.223 0.000 1.153 335 P CA 1.022 64.254 63.100 0.219 0.000 0.848 335 P CB -0.114 31.707 31.700 0.201 0.000 0.787 336 Y N -0.365 120.020 120.300 0.142 0.000 2.049 336 Y HA -0.247 4.303 4.550 0.000 0.000 0.277 336 Y C 2.075 177.967 175.900 -0.014 0.000 1.143 336 Y CA 1.653 59.758 58.100 0.010 0.000 1.115 336 Y CB -1.313 37.075 38.460 -0.120 0.000 0.975 336 Y HN -0.175 nan 8.280 nan 0.000 0.487 337 F N 0.167 120.171 119.950 0.090 0.000 2.154 337 F HA -0.260 4.267 4.527 0.000 0.000 0.301 337 F C 2.591 178.360 175.800 -0.052 0.000 1.087 337 F CA 1.232 59.216 58.000 -0.028 0.000 1.274 337 F CB -0.725 38.361 39.000 0.144 0.000 1.009 337 F HN 0.233 nan 8.300 nan 0.000 0.485 338 A N 0.043 122.971 122.820 0.179 0.000 1.972 338 A HA -0.073 4.247 4.320 0.000 0.000 0.219 338 A C 2.486 180.076 177.584 0.010 0.000 1.169 338 A CA 1.662 53.758 52.037 0.098 0.000 0.635 338 A CB -1.485 17.575 19.000 0.100 0.000 0.810 338 A HN 0.406 nan 8.150 nan 0.000 0.446 339 G N -0.873 107.895 108.800 -0.054 0.000 2.421 339 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 339 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 339 G C 1.629 176.439 174.900 -0.150 0.000 1.143 339 G CA 0.457 45.496 45.100 -0.102 0.000 0.784 339 G HN 0.373 nan 8.290 nan 0.000 0.541 340 R N 0.309 120.669 120.500 -0.233 0.000 2.092 340 R HA 0.040 4.380 4.340 0.000 0.000 0.231 340 R C 2.619 178.877 176.300 -0.070 0.000 1.119 340 R CA 0.536 56.517 56.100 -0.198 0.000 0.970 340 R CB -1.198 28.949 30.300 -0.254 0.000 0.864 340 R HN 0.343 nan 8.270 nan 0.000 0.440 341 V N 1.349 121.251 119.914 -0.021 0.000 2.295 341 V HA -0.223 3.897 4.120 0.000 0.000 0.246 341 V C 2.516 178.598 176.094 -0.019 0.000 1.049 341 V CA 1.956 64.256 62.300 -0.000 0.000 1.024 341 V CB -0.825 31.009 31.823 0.019 0.000 0.648 341 V HN 0.318 nan 8.190 nan 0.000 0.447 342 A N -0.176 122.627 122.820 -0.027 0.000 1.902 342 A HA -0.102 4.218 4.320 0.000 0.000 0.217 342 A C 2.392 179.957 177.584 -0.032 0.000 1.181 342 A CA 2.013 54.033 52.037 -0.029 0.000 0.623 342 A CB -0.773 18.209 19.000 -0.030 0.000 0.818 342 A HN 0.581 nan 8.150 nan 0.000 0.443 343 A N -0.569 122.225 122.820 -0.044 0.000 1.972 343 A HA 0.040 4.360 4.320 0.000 0.000 0.219 343 A C 1.990 179.556 177.584 -0.030 0.000 1.169 343 A CA 1.391 53.403 52.037 -0.041 0.000 0.635 343 A CB -0.448 18.517 19.000 -0.058 0.000 0.810 343 A HN 0.468 nan 8.150 nan 0.000 0.446 344 L N -1.443 119.762 121.223 -0.028 0.000 2.558 344 L HA 0.192 4.532 4.340 0.000 0.000 0.225 344 L C 1.668 178.530 176.870 -0.014 0.000 1.128 344 L CA 0.479 55.308 54.840 -0.018 0.000 0.868 344 L CB -0.171 41.879 42.059 -0.014 0.000 1.006 344 L HN 0.553 nan 8.230 nan 0.000 0.454 345 G N 1.553 110.343 108.800 -0.016 0.000 2.179 345 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 345 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 345 G C 0.745 175.637 174.900 -0.013 0.000 1.010 345 G CA 0.608 45.699 45.100 -0.015 0.000 0.736 345 G HN 0.594 nan 8.290 nan 0.000 0.513 346 I N -2.566 117.998 120.570 -0.011 0.000 3.861 346 I HA 0.596 4.766 4.170 0.000 0.000 0.329 346 I C 0.894 177.002 176.117 -0.016 0.000 1.321 346 I CA 0.183 61.477 61.300 -0.009 0.000 1.126 346 I CB -0.029 37.971 38.000 -0.000 0.000 1.018 346 I HN 0.629 nan 8.210 nan 0.000 0.407 347 G N 0.406 109.193 108.800 -0.021 0.000 2.323 347 G HA2 0.384 4.344 3.960 0.000 0.000 0.291 347 G HA3 0.384 4.344 3.960 0.000 0.000 0.291 347 G C -1.678 173.204 174.900 -0.030 0.000 1.278 347 G CA -0.452 44.629 45.100 -0.032 0.000 0.860 347 G HN -0.092 nan 8.290 nan 0.000 0.504 348 V N 0.307 120.200 119.914 -0.035 0.000 2.628 348 V HA 0.760 4.880 4.120 0.000 0.000 0.306 348 V C 0.409 176.495 176.094 -0.014 0.000 1.045 348 V CA -0.141 62.144 62.300 -0.025 0.000 0.905 348 V CB 1.635 33.446 31.823 -0.021 0.000 0.997 348 V HN 1.662 nan 8.190 nan 0.000 0.436 349 A N 2.972 125.788 122.820 -0.007 0.000 2.280 349 A HA 0.437 4.757 4.320 0.000 0.000 0.320 349 A C -0.002 177.599 177.584 0.028 0.000 1.366 349 A CA -0.377 51.669 52.037 0.014 0.000 0.938 349 A CB -0.196 18.805 19.000 0.003 0.000 1.157 349 A HN 0.946 nan 8.150 nan 0.000 0.536 350 H N 1.963 121.015 119.070 -0.029 0.000 2.871 350 H HA 0.012 4.568 4.556 0.000 0.000 0.355 350 H C -0.938 174.377 175.328 -0.022 0.000 1.092 350 H CA 0.793 56.824 56.048 -0.028 0.000 1.420 350 H CB 0.820 30.566 29.762 -0.026 0.000 1.400 350 H HN 0.598 nan 8.280 nan 0.000 0.604 351 D N 2.375 122.470 120.400 -0.509 0.000 2.441 351 D HA 0.330 4.970 4.640 0.000 0.000 0.221 351 D C 0.237 176.466 176.300 -0.119 0.000 1.156 351 D CA 1.007 54.856 54.000 -0.251 0.000 0.896 351 D CB -0.368 40.282 40.800 -0.251 0.000 1.028 351 D HN 0.930 nan 8.370 nan 0.000 0.509 352 G N 4.458 113.293 108.800 0.058 0.000 2.661 352 G HA2 -0.148 3.812 3.960 0.000 0.000 0.685 352 G HA3 -0.148 3.812 3.960 0.000 0.000 0.685 352 G C -2.350 172.661 174.900 0.185 0.000 1.298 352 G CA -0.345 44.813 45.100 0.096 0.000 0.855 352 G HN 0.326 nan 8.290 nan 0.000 0.560 353 P HA 0.201 nan 4.420 nan 0.000 0.267 353 P C 0.310 177.569 177.300 -0.069 0.000 1.289 353 P CA 0.606 63.696 63.100 -0.017 0.000 0.866 353 P CB 0.594 32.275 31.700 -0.030 0.000 1.309 354 T N 3.464 118.023 114.554 0.008 0.000 3.253 354 T HA 0.311 4.661 4.350 0.000 0.000 0.391 354 T C -2.352 172.374 174.700 0.043 0.000 1.527 354 T CA -1.382 60.712 62.100 -0.010 0.000 1.268 354 T CB 0.803 69.677 68.868 0.009 0.000 1.126 354 T HN 0.138 nan 8.240 nan 0.000 0.620 355 P HA 0.326 nan 4.420 nan 0.000 0.274 355 P C -0.142 177.182 177.300 0.040 0.000 1.237 355 P CA -0.251 62.816 63.100 -0.055 0.000 0.793 355 P CB 0.940 32.403 31.700 -0.396 0.000 0.977 356 T N -2.153 112.461 114.554 0.100 0.000 2.940 356 T HA 0.305 4.655 4.350 0.000 0.000 0.288 356 T C 0.818 175.581 174.700 0.106 0.000 1.045 356 T CA -0.620 61.541 62.100 0.102 0.000 1.018 356 T CB 0.772 69.703 68.868 0.104 0.000 1.151 356 T HN 0.250 nan 8.240 nan 0.000 0.529 357 F N 1.572 121.540 119.950 0.029 0.000 2.069 357 F HA -0.043 4.484 4.527 0.000 0.000 0.298 357 F C 2.226 178.046 175.800 0.033 0.000 1.113 357 F CA 1.943 59.959 58.000 0.026 0.000 1.214 357 F CB -0.476 38.535 39.000 0.018 0.000 0.978 357 F HN 0.678 nan 8.300 nan 0.000 0.474 358 E N 0.444 120.733 120.200 0.150 0.000 2.070 358 E HA -0.240 4.111 4.350 0.000 0.000 0.197 358 E C 2.505 179.075 176.600 -0.050 0.000 1.004 358 E CA 2.028 58.460 56.400 0.054 0.000 0.805 358 E CB -0.857 28.911 29.700 0.113 0.000 0.744 358 E HN 0.531 nan 8.360 nan 0.000 0.451 359 S N -0.080 115.623 115.700 0.005 0.000 2.383 359 S HA -0.105 4.366 4.470 0.000 0.000 0.227 359 S C 1.914 176.537 174.600 0.039 0.000 1.026 359 S CA 0.796 59.014 58.200 0.029 0.000 0.981 359 S CB -0.308 62.962 63.200 0.117 0.000 0.818 359 S HN 0.153 nan 8.310 nan 0.000 0.472 360 L N 1.802 123.007 121.223 -0.030 0.000 2.095 360 L HA 0.176 4.516 4.340 0.000 0.000 0.204 360 L C 2.592 179.351 176.870 -0.185 0.000 1.080 360 L CA 1.440 56.233 54.840 -0.078 0.000 0.759 360 L CB -1.078 40.900 42.059 -0.135 0.000 0.914 360 L HN 0.294 nan 8.230 nan 0.000 0.439 361 S N -0.255 115.221 115.700 -0.374 0.000 2.348 361 S HA -0.189 4.281 4.470 0.000 0.000 0.221 361 S C 2.129 176.622 174.600 -0.178 0.000 1.033 361 S CA 1.210 59.182 58.200 -0.378 0.000 1.010 361 S CB -0.651 62.180 63.200 -0.614 0.000 0.891 361 S HN 0.600 nan 8.310 nan 0.000 0.442 362 A N 1.647 124.388 122.820 -0.133 0.000 1.927 362 A HA -0.102 4.218 4.320 0.000 0.000 0.220 362 A C 2.340 179.891 177.584 -0.056 0.000 1.185 362 A CA 2.093 54.088 52.037 -0.070 0.000 0.639 362 A CB -1.177 17.793 19.000 -0.050 0.000 0.820 362 A HN 0.554 nan 8.150 nan 0.000 0.451 363 A N -1.085 121.706 122.820 -0.048 0.000 1.898 363 A HA 0.039 4.359 4.320 0.000 0.000 0.216 363 A C 2.103 179.661 177.584 -0.042 0.000 1.181 363 A CA 1.631 53.651 52.037 -0.029 0.000 0.620 363 A CB -0.546 18.465 19.000 0.018 0.000 0.819 363 A HN 0.578 nan 8.150 nan 0.000 0.442 364 L N -0.048 121.138 121.223 -0.062 0.000 2.083 364 L HA -0.111 4.229 4.340 0.000 0.000 0.209 364 L C 2.514 179.354 176.870 -0.050 0.000 1.083 364 L CA 2.608 57.410 54.840 -0.063 0.000 0.752 364 L CB -1.028 40.981 42.059 -0.083 0.000 0.899 364 L HN 0.397 nan 8.230 nan 0.000 0.433 365 T N -1.300 113.224 114.554 -0.050 0.000 2.665 365 T HA -0.205 4.146 4.350 0.000 0.000 0.268 365 T C 1.728 176.411 174.700 -0.028 0.000 1.035 365 T CA 2.065 64.144 62.100 -0.034 0.000 1.151 365 T CB -0.471 68.379 68.868 -0.030 0.000 0.862 365 T HN 0.416 nan 8.240 nan 0.000 0.438 366 T N 1.626 116.162 114.554 -0.030 0.000 2.777 366 T HA -0.038 4.312 4.350 0.000 0.000 0.266 366 T C 2.187 176.870 174.700 -0.028 0.000 1.040 366 T CA 0.765 62.849 62.100 -0.027 0.000 1.141 366 T CB -0.435 68.417 68.868 -0.027 0.000 0.868 366 T HN 0.157 nan 8.240 nan 0.000 0.444 367 V N 1.455 121.349 119.914 -0.034 0.000 2.407 367 V HA -0.033 4.087 4.120 0.000 0.000 0.248 367 V C 1.985 178.059 176.094 -0.034 0.000 1.055 367 V CA 1.356 63.633 62.300 -0.038 0.000 1.049 367 V CB -0.531 31.263 31.823 -0.050 0.000 0.662 367 V HN 0.464 nan 8.190 nan 0.000 0.455 368 L N 0.189 121.393 121.223 -0.031 0.000 2.653 368 L HA 0.368 4.709 4.340 0.000 0.000 0.232 368 L C 0.880 177.738 176.870 -0.019 0.000 1.169 368 L CA -0.286 54.539 54.840 -0.025 0.000 0.951 368 L CB -0.371 41.675 42.059 -0.023 0.000 1.181 368 L HN 0.255 nan 8.230 nan 0.000 0.460 369 A N 0.684 123.493 122.820 -0.019 0.000 2.316 369 A HA 0.420 4.740 4.320 0.000 0.000 0.284 369 A C -1.267 176.309 177.584 -0.013 0.000 1.115 369 A CA -1.267 50.761 52.037 -0.015 0.000 0.812 369 A CB 0.220 19.211 19.000 -0.015 0.000 1.064 369 A HN -0.018 nan 8.150 nan 0.000 0.489 370 P HA -0.194 nan 4.420 nan 0.000 0.218 370 P C 0.494 177.789 177.300 -0.009 0.000 1.148 370 P CA 1.521 64.616 63.100 -0.009 0.000 0.822 370 P CB 0.241 31.936 31.700 -0.007 0.000 0.784 371 E N -0.107 120.088 120.200 -0.009 0.000 2.072 371 E HA -0.106 4.244 4.350 0.000 0.000 0.191 371 E C 2.171 178.765 176.600 -0.010 0.000 0.985 371 E CA 1.637 58.032 56.400 -0.008 0.000 0.801 371 E CB -1.686 28.008 29.700 -0.009 0.000 0.750 371 E HN 0.238 nan 8.360 nan 0.000 0.452 372 T N 0.951 115.497 114.554 -0.012 0.000 2.652 372 T HA -0.225 4.125 4.350 0.000 0.000 0.267 372 T C 1.909 176.602 174.700 -0.013 0.000 1.039 372 T CA 1.754 63.845 62.100 -0.014 0.000 1.153 372 T CB -0.278 68.579 68.868 -0.019 0.000 0.863 372 T HN 0.036 nan 8.240 nan 0.000 0.428 373 R N 1.626 122.119 120.500 -0.013 0.000 2.096 373 R HA -0.045 4.295 4.340 0.000 0.000 0.240 373 R C 2.475 178.772 176.300 -0.005 0.000 1.139 373 R CA 1.815 57.908 56.100 -0.010 0.000 0.952 373 R CB -0.969 29.325 30.300 -0.010 0.000 0.854 373 R HN 0.379 nan 8.270 nan 0.000 0.436 374 A N 0.138 122.955 122.820 -0.005 0.000 1.908 374 A HA -0.184 4.136 4.320 0.000 0.000 0.218 374 A C 2.205 179.789 177.584 -0.001 0.000 1.181 374 A CA 1.816 53.852 52.037 -0.002 0.000 0.627 374 A CB -0.557 18.441 19.000 -0.003 0.000 0.818 374 A HN 0.316 nan 8.150 nan 0.000 0.445 375 R N 0.030 120.528 120.500 -0.003 0.000 2.075 375 R HA 0.048 4.388 4.340 0.000 0.000 0.232 375 R C 2.178 178.479 176.300 0.000 0.000 1.126 375 R CA 1.743 57.842 56.100 -0.002 0.000 0.963 375 R CB -0.911 29.386 30.300 -0.005 0.000 0.858 375 R HN 0.394 nan 8.270 nan 0.000 0.435 376 A N 0.825 123.644 122.820 -0.001 0.000 1.908 376 A HA -0.190 4.130 4.320 0.000 0.000 0.218 376 A C 1.930 179.519 177.584 0.010 0.000 1.181 376 A CA 1.823 53.862 52.037 0.003 0.000 0.627 376 A CB -0.523 18.477 19.000 -0.001 0.000 0.818 376 A HN 0.547 nan 8.150 nan 0.000 0.445 377 E N -0.278 119.927 120.200 0.008 0.000 2.150 377 E HA -0.072 4.278 4.350 0.000 0.000 0.193 377 E C 2.254 178.861 176.600 0.012 0.000 0.985 377 E CA 0.847 57.254 56.400 0.012 0.000 0.814 377 E CB -0.269 29.436 29.700 0.008 0.000 0.752 377 E HN 0.633 nan 8.360 nan 0.000 0.466 378 A N 1.095 123.920 122.820 0.009 0.000 1.897 378 A HA -0.087 4.233 4.320 0.000 0.000 0.215 378 A C 2.491 180.082 177.584 0.011 0.000 1.181 378 A CA 0.840 52.882 52.037 0.009 0.000 0.620 378 A CB -0.454 18.549 19.000 0.005 0.000 0.821 378 A HN 0.100 nan 8.150 nan 0.000 0.443 379 V N 0.036 119.957 119.914 0.011 0.000 2.515 379 V HA -0.206 3.914 4.120 0.000 0.000 0.250 379 V C 3.007 179.113 176.094 0.020 0.000 1.058 379 V CA 1.572 63.880 62.300 0.013 0.000 1.064 379 V CB -1.228 30.601 31.823 0.010 0.000 0.675 379 V HN 0.593 nan 8.190 nan 0.000 0.461 380 A N 0.811 123.644 122.820 0.023 0.000 1.997 380 A HA -0.185 4.135 4.320 0.000 0.000 0.221 380 A C 2.266 179.869 177.584 0.032 0.000 1.172 380 A CA 2.065 54.121 52.037 0.031 0.000 0.645 380 A CB -0.995 18.025 19.000 0.033 0.000 0.813 380 A HN 0.577 nan 8.150 nan 0.000 0.454 381 G N -1.676 107.139 108.800 0.025 0.000 2.920 381 G HA2 0.166 4.126 3.960 0.000 0.000 0.208 381 G HA3 0.166 4.126 3.960 0.000 0.000 0.208 381 G C 1.264 176.180 174.900 0.026 0.000 1.159 381 G CA 0.576 45.690 45.100 0.024 0.000 0.784 381 G HN 0.510 nan 8.290 nan 0.000 0.535 382 M N 0.546 120.162 119.600 0.027 0.000 2.465 382 M HA 0.150 4.630 4.480 0.000 0.000 0.249 382 M C 0.975 177.300 176.300 0.040 0.000 1.130 382 M CA 0.395 55.712 55.300 0.029 0.000 1.067 382 M CB 1.045 33.659 32.600 0.024 0.000 1.394 382 M HN 0.093 nan 8.290 nan 0.000 0.483 383 V N -1.142 118.801 119.914 0.047 0.000 2.611 383 V HA 0.341 4.461 4.120 0.000 0.000 0.286 383 V C 0.395 176.537 176.094 0.081 0.000 1.118 383 V CA -0.197 62.144 62.300 0.069 0.000 1.334 383 V CB -0.623 31.240 31.823 0.066 0.000 1.555 383 V HN 0.363 nan 8.190 nan 0.000 0.594 384 L N -0.043 121.219 121.223 0.065 0.000 2.857 384 L HA 0.317 4.657 4.340 0.000 0.000 0.249 384 L C 0.906 177.809 176.870 0.055 0.000 1.172 384 L CA -0.035 54.840 54.840 0.059 0.000 0.980 384 L CB 0.394 42.477 42.059 0.041 0.000 1.299 384 L HN 0.389 nan 8.230 nan 0.000 0.535 385 T N 0.811 115.404 114.554 0.066 0.000 2.871 385 T HA -0.083 4.267 4.350 0.000 0.000 0.296 385 T C 0.292 175.027 174.700 0.058 0.000 0.998 385 T CA 0.306 62.441 62.100 0.058 0.000 1.162 385 T CB 0.571 69.482 68.868 0.072 0.000 0.947 385 T HN 0.049 nan 8.240 nan 0.000 0.536 386 D N 2.640 123.057 120.400 0.029 0.000 2.470 386 D HA 0.209 4.849 4.640 0.000 0.000 0.226 386 D C 1.411 177.709 176.300 -0.005 0.000 1.196 386 D CA -0.309 53.696 54.000 0.008 0.000 0.979 386 D CB 0.091 40.879 40.800 -0.021 0.000 1.059 386 D HN 0.637 nan 8.370 nan 0.000 0.515 387 G N 2.708 111.539 108.800 0.051 0.000 2.418 387 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 387 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 387 G C 1.472 176.242 174.900 -0.217 0.000 1.158 387 G CA 0.812 45.963 45.100 0.085 0.000 0.771 387 G HN 0.564 nan 8.290 nan 0.000 0.545 388 A N 1.157 123.801 122.820 -0.293 0.000 1.940 388 A HA 0.204 4.524 4.320 0.000 0.000 0.219 388 A C 2.797 180.118 177.584 -0.439 0.000 1.176 388 A CA 2.370 54.071 52.037 -0.560 0.000 0.631 388 A CB -0.733 18.088 19.000 -0.299 0.000 0.814 388 A HN 0.782 nan 8.150 nan 0.000 0.446 389 A N -0.327 122.341 122.820 -0.254 0.000 1.898 389 A HA 0.228 4.548 4.320 0.000 0.000 0.216 389 A C 2.496 179.959 177.584 -0.202 0.000 1.181 389 A CA 1.913 53.831 52.037 -0.198 0.000 0.620 389 A CB -0.958 17.969 19.000 -0.121 0.000 0.819 389 A HN 1.039 nan 8.150 nan 0.000 0.442 390 A N -0.224 122.490 122.820 -0.176 0.000 1.930 390 A HA 0.221 4.541 4.320 0.000 0.000 0.217 390 A C 2.451 179.915 177.584 -0.199 0.000 1.175 390 A CA 1.902 53.857 52.037 -0.137 0.000 0.627 390 A CB -0.850 18.112 19.000 -0.063 0.000 0.815 390 A HN 0.965 nan 8.150 nan 0.000 0.443 391 A N -0.155 122.465 122.820 -0.334 0.000 1.897 391 A HA 0.249 4.569 4.320 0.000 0.000 0.215 391 A C 2.489 179.783 177.584 -0.483 0.000 1.181 391 A CA 1.803 53.572 52.037 -0.446 0.000 0.620 391 A CB -0.957 17.501 19.000 -0.903 0.000 0.821 391 A HN 0.960 nan 8.150 nan 0.000 0.443 392 A N 0.317 122.857 122.820 -0.467 0.000 1.877 392 A HA -0.209 4.111 4.320 0.000 0.000 0.216 392 A C 1.756 179.172 177.584 -0.279 0.000 1.186 392 A CA 1.805 53.619 52.037 -0.373 0.000 0.620 392 A CB -0.628 18.187 19.000 -0.308 0.000 0.822 392 A HN 0.494 nan 8.150 nan 0.000 0.443 393 D N -0.434 119.834 120.400 -0.220 0.000 2.219 393 D HA -0.093 4.547 4.640 0.000 0.000 0.205 393 D C 1.857 178.064 176.300 -0.155 0.000 0.970 393 D CA 0.865 54.771 54.000 -0.157 0.000 0.851 393 D CB -0.159 40.571 40.800 -0.116 0.000 0.943 393 D HN 0.470 nan 8.370 nan 0.000 0.488 394 L N 0.596 121.698 121.223 -0.201 0.000 2.093 394 L HA -0.136 4.204 4.340 0.000 0.000 0.208 394 L C 2.237 178.942 176.870 -0.275 0.000 1.085 394 L CA 0.715 55.446 54.840 -0.182 0.000 0.755 394 L CB 0.103 42.054 42.059 -0.181 0.000 0.904 394 L HN -0.150 nan 8.230 nan 0.000 0.435 395 V N 0.098 119.734 119.914 -0.464 0.000 2.283 395 V HA -0.272 3.848 4.120 0.000 0.000 0.243 395 V C 2.389 178.361 176.094 -0.205 0.000 1.039 395 V CA 1.679 63.636 62.300 -0.571 0.000 1.016 395 V CB -0.469 30.993 31.823 -0.603 0.000 0.650 395 V HN 0.375 nan 8.190 nan 0.000 0.449 396 L N 0.432 121.554 121.223 -0.169 0.000 2.189 396 L HA -0.202 4.138 4.340 0.000 0.000 0.214 396 L C 2.691 179.535 176.870 -0.042 0.000 1.097 396 L CA 1.490 56.277 54.840 -0.088 0.000 0.764 396 L CB -0.910 41.094 42.059 -0.093 0.000 0.900 396 L HN 0.387 nan 8.230 nan 0.000 0.436 397 A N 0.241 123.035 122.820 -0.043 0.000 1.873 397 A HA -0.099 4.221 4.320 0.000 0.000 0.215 397 A C 2.591 180.200 177.584 0.043 0.000 1.186 397 A CA 1.583 53.618 52.037 -0.002 0.000 0.616 397 A CB -0.622 18.377 19.000 -0.003 0.000 0.823 397 A HN 0.376 nan 8.150 nan 0.000 0.442 398 A N -0.526 122.352 122.820 0.097 0.000 1.933 398 A HA 0.021 4.341 4.320 0.000 0.000 0.218 398 A C 2.226 179.880 177.584 0.116 0.000 1.175 398 A CA 1.829 53.969 52.037 0.172 0.000 0.628 398 A CB -0.848 18.415 19.000 0.439 0.000 0.814 398 A HN 0.376 nan 8.150 nan 0.000 0.444 399 V N 0.163 120.129 119.914 0.088 0.000 2.270 399 V HA -0.023 4.097 4.120 0.000 0.000 0.245 399 V C 2.072 178.186 176.094 0.035 0.000 1.043 399 V CA 0.992 63.327 62.300 0.059 0.000 1.014 399 V CB -1.718 30.125 31.823 0.033 0.000 0.645 399 V HN 0.599 nan 8.190 nan 0.000 0.447 400 G N 0.000 108.812 108.800 0.020 0.000 5.446 400 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 400 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 400 G CA 0.000 45.107 45.100 0.012 0.000 0.502 400 G HN 0.000 nan 8.290 nan 0.000 0.925