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 3ez4_1_J DATA FIRST_RESID 0 DATA SEQUENCE HMVTVPKLQA MREAGEKIAM LTSYDASFAA LLDRANVDVQ LIGDSLGNVL DATA SEQUENCE QGQATTLPVT LDDIAYHTAC VARAQPRGLV VADLPFGTYG TPADAFASAV DATA SEQUENCE KLMRAGAQMV KLEGGEWLAE TVRFLVERAV PVCAHVGXXX XXXXXXXXXX DATA SEQUENCE XXXXXXAGAA QLLRDARAVE EAGAQLIVLE AVPTLVAAEV TRELSIPTIG DATA SEQUENCE IGAGAECSGQ VLVLHDMLGV FPGKRPRFVK DFMQGQPSIF AAVEAYVRAV DATA SEQUENCE KDGSFPGPEH SF 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.327 175.328 -0.001 0.000 0.993 0 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 0 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 1 M N 1.587 121.186 119.600 -0.002 0.000 2.235 1 M HA 0.449 4.927 4.480 -0.003 0.000 0.351 1 M C 0.209 176.507 176.300 -0.002 0.000 1.178 1 M CA -0.748 54.551 55.300 -0.002 0.000 1.143 1 M CB 1.344 33.943 32.600 -0.002 0.000 1.530 1 M HN 0.204 nan 8.290 nan 0.000 0.461 2 V N 3.347 123.259 119.914 -0.002 0.000 2.488 2 V HA 0.347 4.465 4.120 -0.003 0.000 0.277 2 V C 0.692 176.784 176.094 -0.004 0.000 1.046 2 V CA -0.256 62.041 62.300 -0.004 0.000 0.986 2 V CB 0.871 32.691 31.823 -0.005 0.000 0.989 2 V HN 1.030 nan 8.190 nan 0.000 0.475 3 T N 1.323 115.875 114.554 -0.004 0.000 2.930 3 T HA 0.495 4.843 4.350 -0.003 0.000 0.290 3 T C 0.958 175.655 174.700 -0.005 0.000 1.052 3 T CA -0.596 61.502 62.100 -0.004 0.000 1.017 3 T CB 1.700 70.567 68.868 -0.003 0.000 1.137 3 T HN 0.071 nan 8.240 nan 0.000 0.511 4 V N 1.851 121.762 119.914 -0.004 0.000 2.250 4 V HA -0.094 4.025 4.120 -0.003 0.000 0.250 4 V C -0.592 175.498 176.094 -0.006 0.000 1.060 4 V CA 1.971 64.268 62.300 -0.005 0.000 1.030 4 V CB -1.646 30.175 31.823 -0.004 0.000 0.643 4 V HN 0.775 nan 8.190 nan 0.000 0.445 5 P HA -0.074 nan 4.420 nan 0.000 0.222 5 P C 1.620 178.916 177.300 -0.007 0.000 1.147 5 P CA 2.146 65.242 63.100 -0.006 0.000 0.790 5 P CB -0.141 31.556 31.700 -0.005 0.000 0.780 6 K N 0.352 120.748 120.400 -0.007 0.000 2.057 6 K HA -0.096 4.223 4.320 -0.003 0.000 0.206 6 K C 2.059 178.653 176.600 -0.009 0.000 1.050 6 K CA 1.428 57.711 56.287 -0.007 0.000 0.935 6 K CB -1.792 30.704 32.500 -0.007 0.000 0.715 6 K HN 0.136 nan 8.250 nan 0.000 0.439 7 L N 0.074 121.291 121.223 -0.009 0.000 2.042 7 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 7 L C 3.095 179.958 176.870 -0.011 0.000 1.076 7 L CA 1.703 56.537 54.840 -0.011 0.000 0.749 7 L CB -0.377 41.676 42.059 -0.010 0.000 0.893 7 L HN 0.450 nan 8.230 nan 0.000 0.432 8 Q N 0.367 120.161 119.800 -0.010 0.000 2.096 8 Q HA -0.178 4.160 4.340 -0.003 0.000 0.204 8 Q C 2.178 178.172 176.000 -0.009 0.000 0.982 8 Q CA 2.141 57.938 55.803 -0.009 0.000 0.850 8 Q CB -0.290 28.443 28.738 -0.008 0.000 0.901 8 Q HN 0.447 nan 8.270 nan 0.000 0.422 9 A N -0.188 122.626 122.820 -0.009 0.000 1.930 9 A HA -0.164 4.154 4.320 -0.003 0.000 0.217 9 A C 2.113 179.691 177.584 -0.010 0.000 1.175 9 A CA 1.644 53.676 52.037 -0.009 0.000 0.627 9 A CB -0.539 18.456 19.000 -0.008 0.000 0.815 9 A HN 0.499 nan 8.150 nan 0.000 0.443 10 M N -1.255 118.339 119.600 -0.012 0.000 2.108 10 M HA -0.180 4.299 4.480 -0.003 0.000 0.261 10 M C 2.400 178.691 176.300 -0.014 0.000 1.066 10 M CA 1.943 57.235 55.300 -0.014 0.000 1.107 10 M CB -0.363 32.227 32.600 -0.016 0.000 1.356 10 M HN 0.493 nan 8.290 nan 0.000 0.406 11 R N 0.613 121.106 120.500 -0.013 0.000 2.080 11 R HA -0.176 4.163 4.340 -0.003 0.000 0.236 11 R C 1.943 178.236 176.300 -0.012 0.000 1.137 11 R CA 1.681 57.773 56.100 -0.013 0.000 0.943 11 R CB -0.127 30.165 30.300 -0.012 0.000 0.846 11 R HN 0.272 nan 8.270 nan 0.000 0.431 12 E N 0.031 120.225 120.200 -0.011 0.000 2.153 12 E HA -0.150 4.199 4.350 -0.003 0.000 0.194 12 E C 1.487 178.081 176.600 -0.010 0.000 0.988 12 E CA 1.349 57.743 56.400 -0.009 0.000 0.811 12 E CB -0.122 29.573 29.700 -0.008 0.000 0.746 12 E HN 0.481 nan 8.360 nan 0.000 0.466 13 A N -0.319 122.495 122.820 -0.010 0.000 2.275 13 A HA 0.386 4.704 4.320 -0.003 0.000 0.212 13 A C 1.619 179.196 177.584 -0.011 0.000 1.201 13 A CA 0.805 52.836 52.037 -0.010 0.000 0.843 13 A CB -0.089 18.904 19.000 -0.010 0.000 0.873 13 A HN 0.230 nan 8.150 nan 0.000 0.492 14 G N -0.293 108.500 108.800 -0.013 0.000 2.153 14 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.252 14 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.252 14 G C 0.012 174.902 174.900 -0.017 0.000 0.994 14 G CA 0.495 45.586 45.100 -0.014 0.000 0.698 14 G HN 0.743 nan 8.290 nan 0.000 0.521 15 E N 0.836 121.025 120.200 -0.018 0.000 2.223 15 E HA 0.340 4.688 4.350 -0.003 0.000 0.282 15 E C 0.327 176.911 176.600 -0.027 0.000 1.046 15 E CA -0.740 55.646 56.400 -0.022 0.000 0.857 15 E CB 0.360 30.047 29.700 -0.022 0.000 1.055 15 E HN 0.079 nan 8.360 nan 0.000 0.409 16 K N 4.184 124.564 120.400 -0.034 0.000 2.350 16 K HA 0.206 4.525 4.320 -0.003 0.000 0.279 16 K C 0.076 176.647 176.600 -0.047 0.000 1.027 16 K CA -0.171 56.093 56.287 -0.038 0.000 0.969 16 K CB 0.571 33.045 32.500 -0.043 0.000 0.954 16 K HN 0.525 nan 8.250 nan 0.000 0.474 17 I N 2.163 122.711 120.570 -0.038 0.000 2.396 17 I HA 0.066 4.234 4.170 -0.003 0.000 0.289 17 I C 0.407 176.498 176.117 -0.044 0.000 1.056 17 I CA -0.252 61.027 61.300 -0.035 0.000 1.365 17 I CB 1.014 39.002 38.000 -0.020 0.000 1.407 17 I HN 0.486 nan 8.210 nan 0.000 0.509 18 A N 8.556 131.339 122.820 -0.062 0.000 2.252 18 A HA 0.683 5.002 4.320 -0.003 0.000 0.309 18 A C -0.364 177.240 177.584 0.032 0.000 1.285 18 A CA -0.483 51.510 52.037 -0.074 0.000 0.900 18 A CB 0.673 19.559 19.000 -0.190 0.000 1.157 18 A HN 0.800 nan 8.150 nan 0.000 0.536 19 M N 3.546 123.210 119.600 0.106 0.000 2.465 19 M HA 0.770 5.248 4.480 -0.003 0.000 0.316 19 M C -1.995 174.360 176.300 0.092 0.000 1.121 19 M CA -0.650 54.697 55.300 0.077 0.000 0.934 19 M CB 1.509 34.131 32.600 0.037 0.000 1.692 19 M HN 0.643 nan 8.290 nan 0.000 0.444 20 L N 2.299 123.516 121.223 -0.010 0.000 2.466 20 L HA 0.495 4.834 4.340 -0.003 0.000 0.258 20 L C -0.169 176.613 176.870 -0.146 0.000 0.973 20 L CA -0.825 53.946 54.840 -0.115 0.000 0.826 20 L CB 2.913 44.868 42.059 -0.172 0.000 1.372 20 L HN 0.861 nan 8.230 nan 0.000 0.409 21 T N -0.845 113.595 114.554 -0.189 0.000 2.860 21 T HA 0.484 4.833 4.350 -0.003 0.000 0.299 21 T C -0.114 174.262 174.700 -0.540 0.000 1.045 21 T CA -0.417 61.490 62.100 -0.322 0.000 1.071 21 T CB 1.630 70.357 68.868 -0.235 0.000 0.985 21 T HN 0.537 nan 8.240 nan 0.000 0.537 22 S N 1.163 116.343 115.700 -0.868 0.000 2.570 22 S HA 0.478 4.947 4.470 -0.003 0.000 0.286 22 S C -1.538 172.657 174.600 -0.675 0.000 1.143 22 S CA -0.810 57.005 58.200 -0.641 0.000 0.921 22 S CB 0.669 63.724 63.200 -0.241 0.000 1.108 22 S HN 0.765 nan 8.310 nan 0.000 0.456 23 Y N 2.166 122.512 120.300 0.076 0.000 2.666 23 Y HA 0.334 4.882 4.550 -0.003 0.000 0.260 23 Y C 0.059 176.089 175.900 0.216 0.000 1.089 23 Y CA -0.418 57.745 58.100 0.106 0.000 1.246 23 Y CB 0.412 38.847 38.460 -0.042 0.000 1.353 23 Y HN 0.776 nan 8.280 nan 0.000 0.558 24 D N -2.012 118.548 120.400 0.265 0.000 2.665 24 D HA 0.572 5.211 4.640 -0.003 0.000 0.287 24 D C 0.580 176.964 176.300 0.140 0.000 1.266 24 D CA -0.475 53.650 54.000 0.209 0.000 0.830 24 D CB 0.904 41.871 40.800 0.278 0.000 1.356 24 D HN -0.128 nan 8.370 nan 0.000 0.437 25 A N 0.018 122.885 122.820 0.078 0.000 2.016 25 A HA 0.027 4.345 4.320 -0.003 0.000 0.217 25 A C 1.871 179.471 177.584 0.028 0.000 1.162 25 A CA 1.446 53.505 52.037 0.036 0.000 0.662 25 A CB -0.789 18.213 19.000 0.004 0.000 0.812 25 A HN 0.400 nan 8.150 nan 0.000 0.450 26 S N -0.675 115.036 115.700 0.019 0.000 2.357 26 S HA -0.033 4.435 4.470 -0.003 0.000 0.221 26 S C 1.566 176.085 174.600 -0.134 0.000 1.031 26 S CA 1.249 59.395 58.200 -0.092 0.000 0.982 26 S CB -0.497 62.598 63.200 -0.174 0.000 0.853 26 S HN 0.543 nan 8.310 nan 0.000 0.458 27 F N 1.994 121.953 119.950 0.015 0.000 2.186 27 F HA 0.021 4.547 4.527 -0.002 0.000 0.299 27 F C 2.517 178.310 175.800 -0.012 0.000 1.090 27 F CA 0.680 58.679 58.000 -0.002 0.000 1.307 27 F CB -0.706 38.285 39.000 -0.014 0.000 1.019 27 F HN 0.168 nan 8.300 nan 0.000 0.489 28 A N 0.102 123.010 122.820 0.148 0.000 1.902 28 A HA -0.101 4.217 4.320 -0.003 0.000 0.217 28 A C 2.440 180.053 177.584 0.049 0.000 1.181 28 A CA 1.741 53.821 52.037 0.071 0.000 0.623 28 A CB -1.307 17.719 19.000 0.042 0.000 0.818 28 A HN 0.300 nan 8.150 nan 0.000 0.443 29 A N -0.339 122.499 122.820 0.031 0.000 1.908 29 A HA -0.118 4.200 4.320 -0.003 0.000 0.218 29 A C 2.242 179.851 177.584 0.042 0.000 1.181 29 A CA 1.671 53.719 52.037 0.018 0.000 0.627 29 A CB -0.662 18.331 19.000 -0.011 0.000 0.818 29 A HN 0.679 nan 8.150 nan 0.000 0.445 30 L N -1.132 120.121 121.223 0.049 0.000 2.027 30 L HA -0.138 4.201 4.340 -0.003 0.000 0.206 30 L C 2.317 179.285 176.870 0.163 0.000 1.074 30 L CA 1.324 56.235 54.840 0.118 0.000 0.745 30 L CB -0.256 41.848 42.059 0.075 0.000 0.898 30 L HN 0.304 nan 8.230 nan 0.000 0.433 31 L N 0.129 121.418 121.223 0.110 0.000 2.042 31 L HA -0.281 4.058 4.340 -0.003 0.000 0.210 31 L C 2.176 179.082 176.870 0.060 0.000 1.076 31 L CA 2.021 56.898 54.840 0.063 0.000 0.749 31 L CB -0.926 41.154 42.059 0.035 0.000 0.893 31 L HN 0.350 nan 8.230 nan 0.000 0.432 32 D N -0.902 119.534 120.400 0.061 0.000 2.144 32 D HA -0.158 4.481 4.640 -0.003 0.000 0.199 32 D C 2.370 178.720 176.300 0.083 0.000 0.984 32 D CA 0.915 54.947 54.000 0.053 0.000 0.834 32 D CB 0.088 40.908 40.800 0.034 0.000 0.955 32 D HN 0.114 nan 8.370 nan 0.000 0.465 33 R N -0.300 120.277 120.500 0.129 0.000 2.127 33 R HA -0.037 4.302 4.340 -0.003 0.000 0.238 33 R C 1.839 178.344 176.300 0.341 0.000 1.134 33 R CA 1.150 57.367 56.100 0.194 0.000 0.975 33 R CB -0.172 30.240 30.300 0.187 0.000 0.865 33 R HN 0.109 nan 8.270 nan 0.000 0.447 34 A N 0.699 123.697 122.820 0.297 0.000 2.259 34 A HA -0.003 4.315 4.320 -0.003 0.000 0.208 34 A C -0.010 177.583 177.584 0.017 0.000 1.201 34 A CA 0.230 52.306 52.037 0.065 0.000 0.824 34 A CB -0.553 18.312 19.000 -0.224 0.000 0.838 34 A HN 0.588 nan 8.150 nan 0.000 0.485 35 N N -1.376 117.353 118.700 0.048 0.000 2.735 35 N HA -0.135 4.604 4.740 -0.003 0.000 0.248 35 N C -0.469 175.035 175.510 -0.010 0.000 1.083 35 N CA 0.229 53.288 53.050 0.015 0.000 0.703 35 N CB -1.533 36.959 38.487 0.007 0.000 1.005 35 N HN 0.225 nan 8.380 nan 0.000 0.550 36 V N 1.113 121.025 119.914 -0.004 0.000 2.540 36 V HA -0.078 4.040 4.120 -0.003 0.000 0.297 36 V C 1.453 177.545 176.094 -0.004 0.000 1.024 36 V CA 0.468 62.766 62.300 -0.003 0.000 1.105 36 V CB 0.923 32.751 31.823 0.008 0.000 0.938 36 V HN 0.267 nan 8.190 nan 0.000 0.482 37 D N 3.363 123.757 120.400 -0.010 0.000 2.144 37 D HA -0.032 4.606 4.640 -0.003 0.000 0.200 37 D C 0.334 176.630 176.300 -0.007 0.000 0.978 37 D CA 1.276 55.270 54.000 -0.010 0.000 0.833 37 D CB 0.378 41.167 40.800 -0.017 0.000 0.961 37 D HN 0.384 nan 8.370 nan 0.000 0.470 38 V N 1.033 120.944 119.914 -0.005 0.000 2.668 38 V HA 0.208 4.326 4.120 -0.003 0.000 0.304 38 V C -0.671 175.414 176.094 -0.016 0.000 1.071 38 V CA -0.786 61.509 62.300 -0.008 0.000 0.894 38 V CB 2.388 34.206 31.823 -0.007 0.000 1.008 38 V HN -0.120 nan 8.190 nan 0.000 0.425 39 Q N 3.418 123.203 119.800 -0.024 0.000 2.307 39 Q HA 0.641 4.979 4.340 -0.003 0.000 0.262 39 Q C -1.265 174.704 176.000 -0.052 0.000 0.961 39 Q CA -0.814 54.961 55.803 -0.047 0.000 0.882 39 Q CB 2.858 31.569 28.738 -0.046 0.000 1.264 39 Q HN 0.570 nan 8.270 nan 0.000 0.446 40 L N 3.956 125.130 121.223 -0.083 0.000 2.298 40 L HA 0.444 4.783 4.340 -0.003 0.000 0.284 40 L C -1.301 175.517 176.870 -0.087 0.000 1.013 40 L CA -0.374 54.431 54.840 -0.057 0.000 0.824 40 L CB 1.125 43.162 42.059 -0.036 0.000 1.221 40 L HN 0.548 nan 8.230 nan 0.000 0.418 41 I N 5.849 126.416 120.570 -0.006 0.000 2.256 41 I HA 0.479 4.648 4.170 -0.003 0.000 0.294 41 I C 0.884 177.089 176.117 0.147 0.000 1.127 41 I CA 0.301 61.644 61.300 0.071 0.000 1.247 41 I CB 0.585 38.659 38.000 0.123 0.000 1.460 41 I HN 0.710 nan 8.210 nan 0.000 0.511 42 G N 3.142 112.075 108.800 0.220 0.000 2.471 42 G HA2 0.323 4.281 3.960 -0.003 0.000 0.332 42 G HA3 0.323 4.281 3.960 -0.003 0.000 0.332 42 G C 0.435 175.455 174.900 0.200 0.000 1.176 42 G CA -0.458 44.762 45.100 0.201 0.000 0.949 42 G HN 0.613 nan 8.290 nan 0.000 0.488 43 D N -0.919 119.568 120.400 0.146 0.000 2.363 43 D HA -0.127 4.511 4.640 -0.003 0.000 0.226 43 D C 2.116 178.440 176.300 0.040 0.000 1.020 43 D CA 0.873 54.930 54.000 0.096 0.000 0.892 43 D CB -0.266 40.602 40.800 0.113 0.000 0.900 43 D HN 0.313 nan 8.370 nan 0.000 0.531 44 S N 1.055 116.793 115.700 0.064 0.000 2.423 44 S HA -0.291 4.178 4.470 -0.003 0.000 0.238 44 S C 2.076 176.583 174.600 -0.155 0.000 1.028 44 S CA 1.289 59.494 58.200 0.007 0.000 1.000 44 S CB -1.059 62.203 63.200 0.102 0.000 0.797 44 S HN 0.479 nan 8.310 nan 0.000 0.487 45 L N 1.311 122.367 121.223 -0.279 0.000 2.187 45 L HA 0.252 4.591 4.340 -0.003 0.000 0.213 45 L C 2.267 178.931 176.870 -0.344 0.000 1.100 45 L CA 1.595 56.059 54.840 -0.627 0.000 0.765 45 L CB -1.625 39.955 42.059 -0.797 0.000 0.904 45 L HN 0.227 nan 8.230 nan 0.000 0.437 46 G N -0.066 108.629 108.800 -0.175 0.000 2.442 46 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.219 46 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.219 46 G C 1.320 176.153 174.900 -0.112 0.000 1.141 46 G CA 1.198 46.235 45.100 -0.105 0.000 0.763 46 G HN 0.634 nan 8.290 nan 0.000 0.554 47 N N -0.311 118.310 118.700 -0.130 0.000 2.245 47 N HA 0.005 4.744 4.740 -0.003 0.000 0.185 47 N C 2.373 177.810 175.510 -0.122 0.000 1.036 47 N CA 1.230 54.207 53.050 -0.122 0.000 0.857 47 N CB -0.080 38.322 38.487 -0.142 0.000 1.015 47 N HN 0.240 nan 8.380 nan 0.000 0.436 48 V N -0.465 119.335 119.914 -0.190 0.000 2.453 48 V HA 0.003 4.122 4.120 -0.003 0.000 0.247 48 V C 1.652 177.562 176.094 -0.307 0.000 1.048 48 V CA 1.362 63.553 62.300 -0.183 0.000 1.049 48 V CB -0.709 30.921 31.823 -0.322 0.000 0.672 48 V HN 0.199 nan 8.190 nan 0.000 0.457 49 L N -0.720 120.271 121.223 -0.387 0.000 2.269 49 L HA 0.126 4.465 4.340 -0.003 0.000 0.200 49 L C 2.814 179.610 176.870 -0.124 0.000 1.069 49 L CA 0.978 55.657 54.840 -0.268 0.000 0.804 49 L CB -0.490 41.364 42.059 -0.342 0.000 0.987 49 L HN 0.231 nan 8.230 nan 0.000 0.468 50 Q N 0.331 120.057 119.800 -0.123 0.000 2.432 50 Q HA 0.075 4.413 4.340 -0.003 0.000 0.205 50 Q C 1.131 177.108 176.000 -0.039 0.000 0.945 50 Q CA 0.583 56.352 55.803 -0.056 0.000 0.924 50 Q CB 0.304 29.015 28.738 -0.046 0.000 1.016 50 Q HN 0.590 nan 8.270 nan 0.000 0.503 51 G N 1.619 110.392 108.800 -0.044 0.000 2.221 51 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.265 51 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.265 51 G C -0.150 174.735 174.900 -0.025 0.000 1.041 51 G CA 0.061 45.151 45.100 -0.018 0.000 0.807 51 G HN 0.215 nan 8.290 nan 0.000 0.502 52 Q N -0.952 118.824 119.800 -0.041 0.000 2.221 52 Q HA 0.656 4.995 4.340 -0.003 0.000 0.242 52 Q C 1.503 177.473 176.000 -0.050 0.000 0.940 52 Q CA -0.067 55.712 55.803 -0.039 0.000 0.896 52 Q CB 1.339 30.055 28.738 -0.038 0.000 1.226 52 Q HN 0.515 nan 8.270 nan 0.000 0.463 53 A N 1.483 124.275 122.820 -0.046 0.000 1.969 53 A HA -0.065 4.253 4.320 -0.003 0.000 0.218 53 A C 1.102 178.647 177.584 -0.065 0.000 1.169 53 A CA 1.816 53.820 52.037 -0.055 0.000 0.635 53 A CB -0.142 18.829 19.000 -0.047 0.000 0.810 53 A HN 0.793 nan 8.150 nan 0.000 0.445 54 T N -5.425 109.092 114.554 -0.062 0.000 2.864 54 T HA 0.438 4.786 4.350 -0.003 0.000 0.289 54 T C 0.627 175.289 174.700 -0.062 0.000 1.082 54 T CA 0.326 62.383 62.100 -0.071 0.000 1.009 54 T CB 1.283 70.099 68.868 -0.086 0.000 1.234 54 T HN 0.324 nan 8.240 nan 0.000 0.526 55 T N -0.596 113.921 114.554 -0.063 0.000 3.107 55 T HA 0.132 4.480 4.350 -0.003 0.000 0.249 55 T C 1.712 176.402 174.700 -0.017 0.000 1.096 55 T CA -0.261 61.818 62.100 -0.034 0.000 1.012 55 T CB -0.354 68.505 68.868 -0.016 0.000 0.977 55 T HN 0.330 nan 8.240 nan 0.000 0.527 56 L N 1.839 123.024 121.223 -0.063 0.000 2.079 56 L HA 0.074 4.412 4.340 -0.003 0.000 0.210 56 L C -0.428 176.477 176.870 0.057 0.000 1.081 56 L CA 1.470 56.284 54.840 -0.043 0.000 0.752 56 L CB -2.409 39.559 42.059 -0.151 0.000 0.896 56 L HN 0.298 nan 8.230 nan 0.000 0.433 57 P HA -0.036 nan 4.420 nan 0.000 0.230 57 P C 0.511 177.843 177.300 0.053 0.000 1.158 57 P CA 0.232 63.355 63.100 0.038 0.000 0.769 57 P CB 0.006 31.713 31.700 0.012 0.000 0.807 58 V N 1.357 121.308 119.914 0.062 0.000 2.485 58 V HA 0.065 4.183 4.120 -0.003 0.000 0.287 58 V C 1.168 177.320 176.094 0.096 0.000 1.022 58 V CA 0.282 62.626 62.300 0.073 0.000 1.067 58 V CB -0.073 31.793 31.823 0.071 0.000 0.967 58 V HN 0.221 nan 8.190 nan 0.000 0.479 59 T N 2.599 117.206 114.554 0.087 0.000 2.912 59 T HA 0.434 4.783 4.350 -0.003 0.000 0.280 59 T C 0.896 175.655 174.700 0.099 0.000 0.989 59 T CA -0.667 61.483 62.100 0.083 0.000 0.995 59 T CB 1.374 70.277 68.868 0.058 0.000 1.077 59 T HN 0.282 nan 8.240 nan 0.000 0.531 60 L N 0.803 122.077 121.223 0.086 0.000 2.012 60 L HA -0.033 4.305 4.340 -0.003 0.000 0.210 60 L C 2.042 178.966 176.870 0.090 0.000 1.073 60 L CA 2.048 56.941 54.840 0.088 0.000 0.748 60 L CB -1.151 40.949 42.059 0.068 0.000 0.891 60 L HN 0.746 nan 8.230 nan 0.000 0.431 61 D N -0.198 120.245 120.400 0.072 0.000 2.133 61 D HA -0.209 4.429 4.640 -0.003 0.000 0.195 61 D C 1.820 178.185 176.300 0.108 0.000 0.997 61 D CA 1.563 55.605 54.000 0.070 0.000 0.840 61 D CB -0.292 40.529 40.800 0.034 0.000 0.947 61 D HN 0.428 nan 8.370 nan 0.000 0.452 62 D N 0.121 120.594 120.400 0.122 0.000 2.104 62 D HA -0.118 4.521 4.640 -0.003 0.000 0.194 62 D C 2.189 178.692 176.300 0.339 0.000 0.994 62 D CA 0.441 54.568 54.000 0.212 0.000 0.830 62 D CB -0.179 40.734 40.800 0.188 0.000 0.959 62 D HN 0.201 nan 8.370 nan 0.000 0.452 63 I N 1.065 121.781 120.570 0.243 0.000 2.315 63 I HA -0.162 4.006 4.170 -0.003 0.000 0.248 63 I C 2.425 178.668 176.117 0.210 0.000 1.117 63 I CA 0.642 62.085 61.300 0.238 0.000 1.404 63 I CB -1.153 36.949 38.000 0.170 0.000 1.071 63 I HN -0.113 nan 8.210 nan 0.000 0.419 64 A N 0.103 123.021 122.820 0.163 0.000 1.933 64 A HA -0.272 4.046 4.320 -0.003 0.000 0.218 64 A C 2.343 180.005 177.584 0.129 0.000 1.175 64 A CA 1.408 53.518 52.037 0.121 0.000 0.628 64 A CB -0.987 18.068 19.000 0.091 0.000 0.814 64 A HN 0.481 nan 8.150 nan 0.000 0.444 65 Y N 0.147 120.449 120.300 0.003 0.000 2.133 65 Y HA -0.218 4.330 4.550 -0.003 0.000 0.287 65 Y C 2.509 178.344 175.900 -0.109 0.000 1.134 65 Y CA 2.153 60.198 58.100 -0.091 0.000 1.133 65 Y CB -0.457 37.887 38.460 -0.193 0.000 0.987 65 Y HN 0.481 nan 8.280 nan 0.000 0.502 66 H N -1.082 118.031 119.070 0.072 0.000 2.423 66 H HA -0.094 4.460 4.556 -0.003 0.000 0.297 66 H C 2.073 177.395 175.328 -0.009 0.000 1.075 66 H CA 1.711 57.761 56.048 0.004 0.000 1.342 66 H CB -0.482 29.397 29.762 0.196 0.000 1.395 66 H HN 0.378 nan 8.280 nan 0.000 0.530 67 T N 0.996 115.622 114.554 0.121 0.000 2.674 67 T HA -0.112 4.236 4.350 -0.003 0.000 0.265 67 T C 2.390 177.090 174.700 -0.001 0.000 1.039 67 T CA 1.306 63.445 62.100 0.065 0.000 1.150 67 T CB -0.413 68.496 68.868 0.069 0.000 0.864 67 T HN 0.448 nan 8.240 nan 0.000 0.427 68 A N 0.708 123.505 122.820 -0.039 0.000 1.908 68 A HA -0.163 4.155 4.320 -0.003 0.000 0.218 68 A C 2.730 180.251 177.584 -0.105 0.000 1.181 68 A CA 1.758 53.756 52.037 -0.066 0.000 0.627 68 A CB -1.416 17.543 19.000 -0.069 0.000 0.818 68 A HN 0.653 nan 8.150 nan 0.000 0.445 69 C N -1.397 117.789 119.300 -0.191 0.000 2.413 69 C HA -0.094 4.365 4.460 -0.003 0.000 0.277 69 C C 2.711 177.672 174.990 -0.047 0.000 1.228 69 C CA 1.067 59.991 59.018 -0.158 0.000 1.731 69 C CB -1.415 26.198 27.740 -0.213 0.000 2.042 69 C HN 0.466 nan 8.230 nan 0.000 0.468 70 V N 1.423 121.332 119.914 -0.008 0.000 2.332 70 V HA -0.257 3.861 4.120 -0.003 0.000 0.248 70 V C 2.693 178.786 176.094 -0.001 0.000 1.055 70 V CA 2.367 64.674 62.300 0.011 0.000 1.038 70 V CB -1.229 30.605 31.823 0.019 0.000 0.651 70 V HN 0.635 nan 8.190 nan 0.000 0.450 71 A N -0.477 122.338 122.820 -0.009 0.000 2.015 71 A HA -0.196 4.123 4.320 -0.003 0.000 0.219 71 A C 2.326 179.903 177.584 -0.011 0.000 1.163 71 A CA 1.656 53.688 52.037 -0.008 0.000 0.646 71 A CB -0.507 18.488 19.000 -0.008 0.000 0.806 71 A HN 0.480 nan 8.150 nan 0.000 0.448 72 R N -0.548 119.941 120.500 -0.019 0.000 2.276 72 R HA 0.118 4.456 4.340 -0.003 0.000 0.203 72 R C 1.804 178.097 176.300 -0.012 0.000 1.017 72 R CA 0.839 56.928 56.100 -0.018 0.000 1.010 72 R CB -0.226 30.057 30.300 -0.027 0.000 0.900 72 R HN 0.438 nan 8.270 nan 0.000 0.469 73 A N 0.104 122.920 122.820 -0.008 0.000 2.169 73 A HA -0.039 4.280 4.320 -0.003 0.000 0.212 73 A C 0.348 177.930 177.584 -0.003 0.000 1.153 73 A CA 0.390 52.425 52.037 -0.004 0.000 0.756 73 A CB 0.031 19.033 19.000 0.003 0.000 0.813 73 A HN 0.501 nan 8.150 nan 0.000 0.471 74 Q N -1.112 118.686 119.800 -0.004 0.000 2.478 74 Q HA -0.118 4.220 4.340 -0.003 0.000 0.286 74 Q C -2.128 173.872 176.000 -0.000 0.000 1.299 74 Q CA 0.411 56.212 55.803 -0.003 0.000 0.826 74 Q CB -2.028 26.707 28.738 -0.004 0.000 1.199 74 Q HN 0.636 nan 8.270 nan 0.000 0.451 75 P HA -0.055 nan 4.420 nan 0.000 0.268 75 P C 0.299 177.601 177.300 0.003 0.000 1.208 75 P CA 0.311 63.414 63.100 0.005 0.000 0.777 75 P CB 0.578 32.281 31.700 0.005 0.000 0.875 76 R N 1.243 121.746 120.500 0.005 0.000 2.115 76 R HA 0.018 4.356 4.340 -0.003 0.000 0.230 76 R C 1.552 177.853 176.300 0.002 0.000 1.111 76 R CA 1.030 57.131 56.100 0.003 0.000 0.976 76 R CB -0.647 29.655 30.300 0.004 0.000 0.870 76 R HN 0.623 nan 8.270 nan 0.000 0.445 77 G N 0.964 109.766 108.800 0.002 0.000 2.614 77 G HA2 0.174 4.133 3.960 -0.003 0.000 0.239 77 G HA3 0.174 4.133 3.960 -0.003 0.000 0.239 77 G C -0.656 174.243 174.900 -0.003 0.000 1.240 77 G CA -0.564 44.536 45.100 -0.001 0.000 0.842 77 G HN 0.058 nan 8.290 nan 0.000 0.584 78 L N 1.052 122.272 121.223 -0.004 0.000 2.380 78 L HA 0.388 4.727 4.340 -0.003 0.000 0.273 78 L C 0.116 176.983 176.870 -0.006 0.000 1.138 78 L CA -0.033 54.804 54.840 -0.004 0.000 0.832 78 L CB 1.359 43.415 42.059 -0.005 0.000 1.124 78 L HN 0.200 nan 8.230 nan 0.000 0.454 79 V N 6.177 126.089 119.914 -0.003 0.000 2.350 79 V HA 0.397 4.515 4.120 -0.003 0.000 0.276 79 V C -0.220 175.875 176.094 0.001 0.000 1.028 79 V CA -0.566 61.732 62.300 -0.003 0.000 0.860 79 V CB 1.352 33.176 31.823 0.001 0.000 0.990 79 V HN 0.517 nan 8.190 nan 0.000 0.453 80 V N 4.227 124.142 119.914 0.001 0.000 2.495 80 V HA 0.830 4.948 4.120 -0.003 0.000 0.298 80 V C 0.248 176.354 176.094 0.020 0.000 1.031 80 V CA -0.514 61.790 62.300 0.007 0.000 0.871 80 V CB 1.789 33.613 31.823 0.002 0.000 0.988 80 V HN 0.957 nan 8.190 nan 0.000 0.432 81 A N 2.958 125.796 122.820 0.030 0.000 2.331 81 A HA 0.721 5.039 4.320 -0.003 0.000 0.320 81 A C -0.706 176.911 177.584 0.055 0.000 1.138 81 A CA -0.630 51.439 52.037 0.053 0.000 0.790 81 A CB 0.833 19.867 19.000 0.057 0.000 1.206 81 A HN 0.747 nan 8.150 nan 0.000 0.470 82 D N 1.678 122.128 120.400 0.082 0.000 2.390 82 D HA 0.274 4.912 4.640 -0.003 0.000 0.249 82 D C 0.012 176.367 176.300 0.092 0.000 1.144 82 D CA 0.488 54.542 54.000 0.090 0.000 0.880 82 D CB 0.723 41.602 40.800 0.131 0.000 1.182 82 D HN 0.418 nan 8.370 nan 0.000 0.451 83 L N 5.435 126.692 121.223 0.056 0.000 2.369 83 L HA 0.213 4.551 4.340 -0.003 0.000 0.279 83 L C -1.770 175.254 176.870 0.258 0.000 1.108 83 L CA -1.512 53.397 54.840 0.116 0.000 0.852 83 L CB 0.432 42.506 42.059 0.024 0.000 1.169 83 L HN 0.163 nan 8.230 nan 0.000 0.452 84 P HA -0.014 nan 4.420 nan 0.000 0.274 84 P C -0.338 177.151 177.300 0.315 0.000 1.256 84 P CA -0.618 62.642 63.100 0.267 0.000 0.795 84 P CB 0.470 32.285 31.700 0.192 0.000 1.038 85 F N 1.162 121.192 119.950 0.133 0.000 2.548 85 F HA 0.201 4.726 4.527 -0.003 0.000 0.403 85 F C 1.539 177.323 175.800 -0.026 0.000 1.004 85 F CA 1.992 60.009 58.000 0.029 0.000 1.177 85 F CB -0.918 38.087 39.000 0.008 0.000 0.974 85 F HN 0.718 nan 8.300 nan 0.000 0.541 86 G N 3.234 111.475 108.800 -0.931 0.000 2.176 86 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.253 86 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.253 86 G C 0.785 175.480 174.900 -0.342 0.000 0.979 86 G CA 0.614 45.243 45.100 -0.784 0.000 0.641 86 G HN 1.282 nan 8.290 nan 0.000 0.530 87 T N -2.021 112.444 114.554 -0.149 0.000 3.086 87 T HA 0.443 4.792 4.350 -0.003 0.000 0.250 87 T C 0.969 175.772 174.700 0.171 0.000 1.074 87 T CA 1.110 63.233 62.100 0.038 0.000 0.988 87 T CB -0.218 68.728 68.868 0.129 0.000 0.988 87 T HN 1.299 nan 8.240 nan 0.000 0.530 88 Y N -1.696 118.609 120.300 0.008 0.000 2.658 88 Y HA 0.757 5.306 4.550 -0.002 0.000 0.273 88 Y C 1.326 177.292 175.900 0.110 0.000 0.992 88 Y CA -1.816 56.319 58.100 0.058 0.000 1.105 88 Y CB -0.036 38.469 38.460 0.074 0.000 1.188 88 Y HN -0.042 nan 8.280 nan 0.000 0.616 89 G N 0.884 109.675 108.800 -0.014 0.000 2.484 89 G HA2 0.134 4.093 3.960 -0.003 0.000 0.218 89 G HA3 0.134 4.093 3.960 -0.003 0.000 0.218 89 G C 0.526 175.461 174.900 0.059 0.000 1.130 89 G CA 1.148 46.229 45.100 -0.032 0.000 0.784 89 G HN 0.537 nan 8.290 nan 0.000 0.543 90 T N -4.401 110.185 114.554 0.053 0.000 2.896 90 T HA 0.564 4.912 4.350 -0.003 0.000 0.297 90 T C -2.389 172.288 174.700 -0.038 0.000 1.108 90 T CA -1.540 60.566 62.100 0.011 0.000 1.004 90 T CB 2.641 71.485 68.868 -0.039 0.000 1.159 90 T HN -0.203 nan 8.240 nan 0.000 0.499 91 P HA -0.006 nan 4.420 nan 0.000 0.215 91 P C 1.756 178.776 177.300 -0.467 0.000 1.153 91 P CA 1.672 64.508 63.100 -0.439 0.000 0.853 91 P CB -0.293 30.840 31.700 -0.944 0.000 0.788 92 A N 0.197 122.750 122.820 -0.445 0.000 1.892 92 A HA -0.252 4.066 4.320 -0.003 0.000 0.218 92 A C 2.038 179.693 177.584 0.119 0.000 1.188 92 A CA 2.238 54.242 52.037 -0.056 0.000 0.631 92 A CB -1.487 17.505 19.000 -0.013 0.000 0.822 92 A HN 0.126 nan 8.150 nan 0.000 0.447 93 D N -0.112 120.320 120.400 0.053 0.000 2.144 93 D HA -0.021 4.618 4.640 -0.003 0.000 0.200 93 D C 2.235 178.612 176.300 0.128 0.000 0.978 93 D CA 1.341 55.390 54.000 0.081 0.000 0.833 93 D CB -0.386 40.440 40.800 0.043 0.000 0.961 93 D HN 0.449 nan 8.370 nan 0.000 0.470 94 A N 0.736 123.648 122.820 0.153 0.000 1.902 94 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 94 A C 2.049 179.770 177.584 0.228 0.000 1.181 94 A CA 0.948 53.105 52.037 0.201 0.000 0.623 94 A CB -0.902 18.215 19.000 0.194 0.000 0.818 94 A HN 0.214 nan 8.150 nan 0.000 0.443 95 F N 0.943 120.979 119.950 0.144 0.000 2.113 95 F HA -0.013 4.512 4.527 -0.003 0.000 0.297 95 F C 2.537 178.408 175.800 0.119 0.000 1.103 95 F CA 0.977 59.084 58.000 0.179 0.000 1.248 95 F CB -0.592 38.608 39.000 0.333 0.000 0.999 95 F HN 0.244 nan 8.300 nan 0.000 0.475 96 A N -0.536 122.332 122.820 0.081 0.000 1.908 96 A HA -0.184 4.134 4.320 -0.003 0.000 0.218 96 A C 2.369 179.916 177.584 -0.061 0.000 1.181 96 A CA 2.177 54.187 52.037 -0.045 0.000 0.627 96 A CB -1.256 17.771 19.000 0.045 0.000 0.818 96 A HN 0.441 nan 8.150 nan 0.000 0.445 97 S N -0.092 115.614 115.700 0.011 0.000 2.368 97 S HA 0.001 4.470 4.470 -0.003 0.000 0.224 97 S C 2.330 176.923 174.600 -0.010 0.000 1.029 97 S CA 1.119 59.333 58.200 0.023 0.000 0.988 97 S CB -0.517 62.731 63.200 0.081 0.000 0.838 97 S HN 0.810 nan 8.310 nan 0.000 0.462 98 A N 1.209 124.016 122.820 -0.022 0.000 1.902 98 A HA -0.053 4.265 4.320 -0.003 0.000 0.217 98 A C 2.331 179.847 177.584 -0.114 0.000 1.181 98 A CA 1.487 53.499 52.037 -0.041 0.000 0.623 98 A CB -0.918 18.084 19.000 0.003 0.000 0.818 98 A HN 0.340 nan 8.150 nan 0.000 0.443 99 V N 0.174 119.936 119.914 -0.254 0.000 2.407 99 V HA -0.255 3.864 4.120 -0.003 0.000 0.248 99 V C 2.537 178.548 176.094 -0.138 0.000 1.055 99 V CA 2.373 64.501 62.300 -0.285 0.000 1.049 99 V CB -0.601 30.920 31.823 -0.504 0.000 0.662 99 V HN 0.734 nan 8.190 nan 0.000 0.455 100 K N -0.033 120.309 120.400 -0.096 0.000 2.097 100 K HA -0.114 4.204 4.320 -0.003 0.000 0.205 100 K C 2.078 178.668 176.600 -0.016 0.000 1.050 100 K CA 1.397 57.659 56.287 -0.041 0.000 0.938 100 K CB -0.149 32.341 32.500 -0.017 0.000 0.718 100 K HN 0.396 nan 8.250 nan 0.000 0.442 101 L N 0.287 121.503 121.223 -0.011 0.000 2.093 101 L HA -0.127 4.211 4.340 -0.003 0.000 0.208 101 L C 2.567 179.437 176.870 -0.001 0.000 1.085 101 L CA 1.093 55.938 54.840 0.009 0.000 0.755 101 L CB -0.303 41.769 42.059 0.022 0.000 0.904 101 L HN 0.311 nan 8.230 nan 0.000 0.435 102 M N -0.956 118.631 119.600 -0.022 0.000 2.254 102 M HA -0.127 4.351 4.480 -0.003 0.000 0.265 102 M C 2.357 178.647 176.300 -0.017 0.000 1.066 102 M CA 1.415 56.703 55.300 -0.019 0.000 1.123 102 M CB -0.263 32.319 32.600 -0.029 0.000 1.388 102 M HN 0.143 nan 8.290 nan 0.000 0.425 103 R N 0.104 120.589 120.500 -0.024 0.000 2.120 103 R HA -0.046 4.293 4.340 -0.003 0.000 0.234 103 R C 2.058 178.355 176.300 -0.005 0.000 1.123 103 R CA 1.425 57.516 56.100 -0.016 0.000 0.975 103 R CB -0.391 29.897 30.300 -0.020 0.000 0.866 103 R HN 0.337 nan 8.270 nan 0.000 0.446 104 A N -0.274 122.546 122.820 0.001 0.000 2.169 104 A HA 0.191 4.510 4.320 -0.003 0.000 0.212 104 A C 1.423 179.009 177.584 0.004 0.000 1.153 104 A CA 1.135 53.176 52.037 0.007 0.000 0.756 104 A CB 0.291 19.303 19.000 0.020 0.000 0.813 104 A HN 0.456 nan 8.150 nan 0.000 0.471 105 G N -2.631 106.171 108.800 0.003 0.000 2.370 105 G HA2 0.267 4.225 3.960 -0.003 0.000 0.174 105 G HA3 0.267 4.225 3.960 -0.003 0.000 0.174 105 G C 0.305 175.208 174.900 0.005 0.000 1.002 105 G CA -0.014 45.087 45.100 0.002 0.000 0.730 105 G HN 1.266 nan 8.290 nan 0.000 0.497 106 A N 0.188 123.013 122.820 0.008 0.000 2.425 106 A HA 0.654 4.972 4.320 -0.003 0.000 0.249 106 A C 1.046 178.633 177.584 0.005 0.000 1.084 106 A CA 0.843 52.886 52.037 0.010 0.000 0.781 106 A CB 0.399 19.408 19.000 0.015 0.000 1.019 106 A HN 0.411 nan 8.150 nan 0.000 0.490 107 Q N 0.519 120.322 119.800 0.005 0.000 2.352 107 Q HA 0.330 4.669 4.340 -0.003 0.000 0.212 107 Q C 0.164 176.167 176.000 0.005 0.000 0.888 107 Q CA 0.447 56.252 55.803 0.004 0.000 0.934 107 Q CB 0.481 29.220 28.738 0.002 0.000 1.093 107 Q HN 0.820 nan 8.270 nan 0.000 0.523 108 M N 0.486 120.089 119.600 0.005 0.000 2.562 108 M HA 0.381 4.859 4.480 -0.003 0.000 0.281 108 M C -1.950 174.353 176.300 0.005 0.000 1.195 108 M CA -0.929 54.374 55.300 0.005 0.000 0.888 108 M CB 2.172 34.773 32.600 0.001 0.000 1.731 108 M HN -0.108 nan 8.290 nan 0.000 0.493 109 V N 0.637 120.551 119.914 0.000 0.000 2.769 109 V HA 0.741 4.859 4.120 -0.003 0.000 0.312 109 V C -1.232 174.847 176.094 -0.025 0.000 1.061 109 V CA -0.728 61.568 62.300 -0.007 0.000 0.931 109 V CB 1.809 33.627 31.823 -0.009 0.000 1.010 109 V HN 0.974 nan 8.190 nan 0.000 0.433 110 K N 3.300 123.687 120.400 -0.022 0.000 2.235 110 K HA 0.749 5.067 4.320 -0.003 0.000 0.266 110 K C -1.743 174.801 176.600 -0.093 0.000 0.980 110 K CA -0.658 55.616 56.287 -0.021 0.000 0.849 110 K CB 1.497 34.021 32.500 0.039 0.000 1.098 110 K HN 0.733 nan 8.250 nan 0.000 0.445 111 L N 3.541 124.663 121.223 -0.168 0.000 2.333 111 L HA 0.379 4.717 4.340 -0.003 0.000 0.280 111 L C -0.314 176.452 176.870 -0.174 0.000 1.004 111 L CA -0.325 54.269 54.840 -0.410 0.000 0.820 111 L CB 1.704 43.421 42.059 -0.570 0.000 1.247 111 L HN 0.688 nan 8.230 nan 0.000 0.416 112 E N 2.279 122.447 120.200 -0.053 0.000 2.216 112 E HA 0.713 5.062 4.350 -0.003 0.000 0.279 112 E C -0.241 176.473 176.600 0.189 0.000 0.997 112 E CA -0.289 56.144 56.400 0.054 0.000 0.817 112 E CB 1.258 30.914 29.700 -0.073 0.000 1.096 112 E HN 0.755 nan 8.360 nan 0.000 0.393 113 G N 1.550 110.426 108.800 0.127 0.000 2.326 113 G HA2 0.280 4.239 3.960 -0.003 0.000 0.413 113 G HA3 0.280 4.239 3.960 -0.003 0.000 0.413 113 G C -0.280 174.641 174.900 0.035 0.000 1.444 113 G CA -0.486 44.737 45.100 0.205 0.000 1.002 113 G HN 0.767 nan 8.290 nan 0.000 0.649 114 G N -1.085 107.778 108.800 0.104 0.000 2.882 114 G HA2 0.520 4.479 3.960 -0.003 0.000 0.164 114 G HA3 0.520 4.479 3.960 -0.003 0.000 0.164 114 G C 0.908 175.767 174.900 -0.067 0.000 1.429 114 G CA 0.853 45.984 45.100 0.052 0.000 1.059 114 G HN 0.866 nan 8.290 nan 0.000 0.581 115 E N -0.147 120.084 120.200 0.051 0.000 2.130 115 E HA -0.162 4.187 4.350 -0.003 0.000 0.196 115 E C 2.113 178.730 176.600 0.028 0.000 0.998 115 E CA 1.860 58.282 56.400 0.037 0.000 0.806 115 E CB -0.171 29.584 29.700 0.092 0.000 0.738 115 E HN 0.637 nan 8.360 nan 0.000 0.459 116 W N 0.212 121.539 121.300 0.045 0.000 2.392 116 W HA -0.145 4.514 4.660 -0.002 0.000 0.279 116 W C 1.154 177.704 176.519 0.052 0.000 1.225 116 W CA 0.365 57.736 57.345 0.042 0.000 1.233 116 W CB -0.754 28.729 29.460 0.039 0.000 1.122 116 W HN 0.056 nan 8.180 nan 0.000 0.561 117 L N 1.578 122.255 121.223 -0.911 0.000 2.465 117 L HA -0.082 4.256 4.340 -0.003 0.000 0.224 117 L C 2.988 179.657 176.870 -0.335 0.000 1.145 117 L CA 0.756 55.065 54.840 -0.885 0.000 0.834 117 L CB -0.883 40.661 42.059 -0.857 0.000 0.944 117 L HN 0.002 nan 8.230 nan 0.000 0.451 118 A N 0.652 123.362 122.820 -0.184 0.000 1.881 118 A HA -0.329 3.990 4.320 -0.003 0.000 0.219 118 A C 2.278 179.838 177.584 -0.040 0.000 1.215 118 A CA 2.340 54.328 52.037 -0.082 0.000 0.648 118 A CB -0.686 18.297 19.000 -0.028 0.000 0.832 118 A HN 0.556 nan 8.150 nan 0.000 0.455 119 E N -0.843 119.351 120.200 -0.010 0.000 2.097 119 E HA -0.226 4.123 4.350 -0.003 0.000 0.196 119 E C 1.928 178.552 176.600 0.040 0.000 1.000 119 E CA 1.947 58.365 56.400 0.030 0.000 0.804 119 E CB -0.417 29.310 29.700 0.043 0.000 0.740 119 E HN 0.558 nan 8.360 nan 0.000 0.454 120 T N 0.783 115.328 114.554 -0.014 0.000 2.708 120 T HA -0.103 4.245 4.350 -0.003 0.000 0.266 120 T C 2.015 176.748 174.700 0.055 0.000 1.037 120 T CA 1.410 63.511 62.100 0.002 0.000 1.146 120 T CB -0.218 68.616 68.868 -0.056 0.000 0.865 120 T HN 0.054 nan 8.240 nan 0.000 0.435 121 V N 1.507 121.412 119.914 -0.015 0.000 2.343 121 V HA -0.172 3.946 4.120 -0.003 0.000 0.247 121 V C 2.626 178.743 176.094 0.039 0.000 1.051 121 V CA 1.738 64.034 62.300 -0.007 0.000 1.036 121 V CB -0.619 31.171 31.823 -0.055 0.000 0.654 121 V HN 0.369 nan 8.190 nan 0.000 0.451 122 R N -0.751 119.777 120.500 0.048 0.000 2.073 122 R HA -0.206 4.132 4.340 -0.003 0.000 0.234 122 R C 2.296 178.642 176.300 0.078 0.000 1.134 122 R CA 2.065 58.194 56.100 0.050 0.000 0.952 122 R CB -0.427 29.903 30.300 0.050 0.000 0.850 122 R HN 0.457 nan 8.270 nan 0.000 0.433 123 F N 1.309 121.234 119.950 -0.041 0.000 2.095 123 F HA -0.205 4.320 4.527 -0.002 0.000 0.298 123 F C 1.966 177.719 175.800 -0.078 0.000 1.104 123 F CA 1.621 59.581 58.000 -0.067 0.000 1.232 123 F CB -0.232 38.739 39.000 -0.049 0.000 0.987 123 F HN -0.008 nan 8.300 nan 0.000 0.475 124 L N -0.832 120.526 121.223 0.224 0.000 1.994 124 L HA -0.249 4.089 4.340 -0.003 0.000 0.208 124 L C 2.365 179.265 176.870 0.050 0.000 1.071 124 L CA 1.299 56.245 54.840 0.177 0.000 0.745 124 L CB -1.045 41.129 42.059 0.191 0.000 0.892 124 L HN 0.002 nan 8.230 nan 0.000 0.431 125 V N -0.182 119.746 119.914 0.024 0.000 2.407 125 V HA -0.285 3.834 4.120 -0.003 0.000 0.248 125 V C 2.451 178.521 176.094 -0.041 0.000 1.055 125 V CA 1.829 64.130 62.300 0.001 0.000 1.049 125 V CB -0.478 31.344 31.823 -0.002 0.000 0.662 125 V HN 0.487 nan 8.190 nan 0.000 0.455 126 E N 0.243 120.390 120.200 -0.090 0.000 2.160 126 E HA -0.220 4.128 4.350 -0.003 0.000 0.195 126 E C 1.917 178.413 176.600 -0.174 0.000 0.991 126 E CA 1.075 57.391 56.400 -0.140 0.000 0.810 126 E CB 0.036 29.616 29.700 -0.200 0.000 0.742 126 E HN 0.518 nan 8.360 nan 0.000 0.466 127 R N -0.902 119.468 120.500 -0.218 0.000 2.480 127 R HA 0.272 4.611 4.340 -0.003 0.000 0.277 127 R C 0.269 176.582 176.300 0.022 0.000 1.008 127 R CA 0.503 56.489 56.100 -0.189 0.000 1.090 127 R CB 0.730 30.726 30.300 -0.507 0.000 1.234 127 R HN 0.174 nan 8.270 nan 0.000 0.549 128 A N -0.431 122.398 122.820 0.014 0.000 3.061 128 A HA -0.139 4.179 4.320 -0.003 0.000 0.244 128 A C 0.078 177.706 177.584 0.073 0.000 1.357 128 A CA 0.504 52.565 52.037 0.041 0.000 0.889 128 A CB -1.931 17.093 19.000 0.040 0.000 1.092 128 A HN 0.108 nan 8.150 nan 0.000 0.694 129 V N 1.613 121.586 119.914 0.098 0.000 2.318 129 V HA 0.412 4.530 4.120 -0.003 0.000 0.271 129 V C -2.034 174.091 176.094 0.051 0.000 1.030 129 V CA -1.322 61.034 62.300 0.093 0.000 0.844 129 V CB 1.191 33.109 31.823 0.158 0.000 1.015 129 V HN 0.363 nan 8.190 nan 0.000 0.460 130 P HA 0.204 nan 4.420 nan 0.000 0.271 130 P C -0.709 176.597 177.300 0.010 0.000 1.216 130 P CA 0.073 63.182 63.100 0.015 0.000 0.771 130 P CB 0.830 32.535 31.700 0.009 0.000 0.864 131 V N 3.725 123.639 119.914 0.001 0.000 2.540 131 V HA 0.296 4.414 4.120 -0.003 0.000 0.302 131 V C -0.164 175.919 176.094 -0.018 0.000 1.035 131 V CA -0.521 61.772 62.300 -0.013 0.000 0.873 131 V CB 2.097 33.908 31.823 -0.020 0.000 0.992 131 V HN 0.691 nan 8.190 nan 0.000 0.428 132 C N 5.808 125.096 119.300 -0.021 0.000 2.281 132 C HA 0.849 5.307 4.460 -0.003 0.000 0.325 132 C C 0.871 175.851 174.990 -0.017 0.000 1.282 132 C CA -0.374 58.634 59.018 -0.017 0.000 1.640 132 C CB -0.318 27.415 27.740 -0.012 0.000 2.288 132 C HN 1.075 nan 8.230 nan 0.000 0.507 133 A N 4.462 127.275 122.820 -0.012 0.000 2.296 133 A HA 0.567 4.886 4.320 -0.003 0.000 0.264 133 A C -0.487 177.142 177.584 0.074 0.000 1.097 133 A CA -0.017 52.024 52.037 0.007 0.000 0.811 133 A CB 0.208 19.204 19.000 -0.007 0.000 1.072 133 A HN 1.079 nan 8.150 nan 0.000 0.495 134 H N -1.340 117.721 119.070 -0.015 0.000 3.149 134 H HA 0.495 5.049 4.556 -0.002 0.000 0.334 134 H C -1.137 174.213 175.328 0.036 0.000 1.000 134 H CA -0.529 55.530 56.048 0.018 0.000 1.415 134 H CB 1.320 31.100 29.762 0.030 0.000 1.819 134 H HN 0.797 nan 8.280 nan 0.000 0.486 135 V N 2.268 122.383 119.914 0.335 0.000 3.167 135 V HA 1.050 5.169 4.120 -0.003 0.000 0.310 135 V C -0.085 176.143 176.094 0.224 0.000 1.207 135 V CA -0.001 62.430 62.300 0.218 0.000 1.059 135 V CB 1.601 33.495 31.823 0.118 0.000 1.079 135 V HN 1.008 nan 8.190 nan 0.000 0.446 157 G N 1.416 110.235 108.800 0.033 0.000 3.675 157 G HA2 0.074 4.033 3.960 -0.003 0.000 0.275 157 G HA3 0.074 4.033 3.960 -0.003 0.000 0.275 157 G C 1.733 176.656 174.900 0.038 0.000 1.648 157 G CA 1.631 46.754 45.100 0.038 0.000 1.093 157 G HN 2.158 nan 8.290 nan 0.000 0.617 158 A N 0.647 123.486 122.820 0.032 0.000 1.958 158 A HA 0.162 4.480 4.320 -0.003 0.000 0.221 158 A C 3.002 180.600 177.584 0.024 0.000 1.178 158 A CA 4.002 56.054 52.037 0.025 0.000 0.642 158 A CB -1.121 17.888 19.000 0.016 0.000 0.816 158 A HN 2.260 nan 8.150 nan 0.000 0.453 159 A N -1.469 121.365 122.820 0.024 0.000 1.902 159 A HA -0.186 4.133 4.320 -0.003 0.000 0.217 159 A C 2.157 179.758 177.584 0.028 0.000 1.181 159 A CA 2.152 54.203 52.037 0.023 0.000 0.623 159 A CB -0.453 18.560 19.000 0.022 0.000 0.818 159 A HN 0.532 nan 8.150 nan 0.000 0.443 160 Q N -0.849 118.972 119.800 0.035 0.000 2.083 160 Q HA -0.062 4.276 4.340 -0.003 0.000 0.198 160 Q C 1.866 177.893 176.000 0.046 0.000 0.969 160 Q CA 1.318 57.147 55.803 0.043 0.000 0.838 160 Q CB -0.522 28.247 28.738 0.050 0.000 0.900 160 Q HN 0.464 nan 8.270 nan 0.000 0.436 161 L N 0.028 121.278 121.223 0.045 0.000 1.990 161 L HA -0.167 4.171 4.340 -0.003 0.000 0.213 161 L C 2.095 178.986 176.870 0.035 0.000 1.072 161 L CA 1.884 56.751 54.840 0.045 0.000 0.755 161 L CB -1.154 40.930 42.059 0.042 0.000 0.889 161 L HN 0.455 nan 8.230 nan 0.000 0.432 162 L N -0.657 120.582 121.223 0.026 0.000 2.083 162 L HA -0.169 4.169 4.340 -0.003 0.000 0.209 162 L C 2.682 179.564 176.870 0.020 0.000 1.083 162 L CA 1.576 56.427 54.840 0.019 0.000 0.752 162 L CB -0.556 41.511 42.059 0.013 0.000 0.899 162 L HN 0.233 nan 8.230 nan 0.000 0.433 163 R N -0.413 120.103 120.500 0.026 0.000 2.073 163 R HA -0.153 4.186 4.340 -0.003 0.000 0.234 163 R C 1.952 178.268 176.300 0.027 0.000 1.134 163 R CA 1.587 57.703 56.100 0.026 0.000 0.952 163 R CB -0.663 29.656 30.300 0.033 0.000 0.850 163 R HN 0.426 nan 8.270 nan 0.000 0.433 164 D N 0.684 121.105 120.400 0.035 0.000 2.106 164 D HA -0.192 4.446 4.640 -0.003 0.000 0.191 164 D C 1.842 178.151 176.300 0.014 0.000 0.997 164 D CA 1.772 55.791 54.000 0.032 0.000 0.834 164 D CB -0.435 40.395 40.800 0.050 0.000 0.956 164 D HN 0.248 nan 8.370 nan 0.000 0.448 165 A N 1.183 124.014 122.820 0.019 0.000 1.851 165 A HA -0.238 4.080 4.320 -0.003 0.000 0.216 165 A C 2.205 179.791 177.584 0.003 0.000 1.195 165 A CA 1.873 53.917 52.037 0.011 0.000 0.622 165 A CB -0.616 18.392 19.000 0.013 0.000 0.831 165 A HN 0.168 nan 8.150 nan 0.000 0.444 166 R N -0.632 119.871 120.500 0.005 0.000 2.096 166 R HA -0.085 4.254 4.340 -0.003 0.000 0.235 166 R C 2.417 178.717 176.300 -0.000 0.000 1.127 166 R CA 1.188 57.289 56.100 0.003 0.000 0.968 166 R CB -0.465 29.838 30.300 0.005 0.000 0.861 166 R HN 0.538 nan 8.270 nan 0.000 0.440 167 A N 0.995 123.815 122.820 0.000 0.000 1.929 167 A HA -0.103 4.215 4.320 -0.003 0.000 0.216 167 A C 2.371 179.944 177.584 -0.019 0.000 1.176 167 A CA 1.534 53.568 52.037 -0.005 0.000 0.628 167 A CB -0.496 18.504 19.000 0.000 0.000 0.816 167 A HN 0.235 nan 8.150 nan 0.000 0.444 168 V N -1.680 118.218 119.914 -0.028 0.000 2.548 168 V HA -0.170 3.948 4.120 -0.003 0.000 0.249 168 V C 2.142 178.221 176.094 -0.026 0.000 1.055 168 V CA 2.161 64.436 62.300 -0.041 0.000 1.065 168 V CB -0.912 30.880 31.823 -0.052 0.000 0.681 168 V HN 0.682 nan 8.190 nan 0.000 0.462 169 E N 1.069 121.259 120.200 -0.016 0.000 2.047 169 E HA -0.305 4.043 4.350 -0.003 0.000 0.191 169 E C 2.300 178.894 176.600 -0.011 0.000 0.987 169 E CA 1.559 57.951 56.400 -0.012 0.000 0.799 169 E CB -0.262 29.433 29.700 -0.008 0.000 0.752 169 E HN 0.783 nan 8.360 nan 0.000 0.449 170 E N -0.095 120.100 120.200 -0.009 0.000 2.118 170 E HA -0.200 4.148 4.350 -0.003 0.000 0.195 170 E C 1.771 178.367 176.600 -0.007 0.000 0.992 170 E CA 1.107 57.504 56.400 -0.006 0.000 0.804 170 E CB -0.163 29.536 29.700 -0.003 0.000 0.741 170 E HN 0.369 nan 8.360 nan 0.000 0.458 171 A N -0.434 122.379 122.820 -0.011 0.000 2.168 171 A HA 0.135 4.453 4.320 -0.003 0.000 0.215 171 A C 1.749 179.327 177.584 -0.009 0.000 1.152 171 A CA 1.219 53.251 52.037 -0.010 0.000 0.716 171 A CB -0.198 18.791 19.000 -0.018 0.000 0.794 171 A HN 0.503 nan 8.150 nan 0.000 0.465 172 G N -2.793 106.000 108.800 -0.012 0.000 2.227 172 G HA2 0.242 4.200 3.960 -0.003 0.000 0.168 172 G HA3 0.242 4.200 3.960 -0.003 0.000 0.168 172 G C 0.350 175.243 174.900 -0.012 0.000 1.006 172 G CA 0.004 45.098 45.100 -0.011 0.000 0.684 172 G HN 1.393 nan 8.290 nan 0.000 0.489 173 A N -0.028 122.782 122.820 -0.017 0.000 2.531 173 A HA 0.587 4.905 4.320 -0.003 0.000 0.236 173 A C 0.980 178.556 177.584 -0.013 0.000 1.062 173 A CA 1.278 53.304 52.037 -0.018 0.000 0.760 173 A CB 0.297 19.282 19.000 -0.024 0.000 0.995 173 A HN 0.473 nan 8.150 nan 0.000 0.501 174 Q N -0.350 119.443 119.800 -0.012 0.000 2.189 174 Q HA 0.400 4.739 4.340 -0.003 0.000 0.223 174 Q C -0.975 175.018 176.000 -0.011 0.000 0.828 174 Q CA -0.005 55.792 55.803 -0.010 0.000 0.967 174 Q CB 0.689 29.422 28.738 -0.008 0.000 1.139 174 Q HN 0.608 nan 8.270 nan 0.000 0.497 175 L N 0.225 121.440 121.223 -0.013 0.000 2.518 175 L HA 0.599 4.937 4.340 -0.003 0.000 0.257 175 L C -2.031 174.829 176.870 -0.017 0.000 0.980 175 L CA -0.761 54.070 54.840 -0.015 0.000 0.837 175 L CB 2.376 44.426 42.059 -0.015 0.000 1.410 175 L HN 0.013 nan 8.230 nan 0.000 0.410 176 I N 2.954 123.512 120.570 -0.020 0.000 2.607 176 I HA 0.588 4.756 4.170 -0.003 0.000 0.290 176 I C -1.425 174.667 176.117 -0.042 0.000 1.129 176 I CA -0.661 60.627 61.300 -0.021 0.000 1.042 176 I CB 2.119 40.113 38.000 -0.009 0.000 1.242 176 I HN 0.330 nan 8.210 nan 0.000 0.421 177 V N 7.760 127.626 119.914 -0.080 0.000 2.439 177 V HA 0.388 4.506 4.120 -0.003 0.000 0.282 177 V C -0.065 175.961 176.094 -0.113 0.000 1.039 177 V CA -0.413 61.787 62.300 -0.166 0.000 0.913 177 V CB 1.387 32.966 31.823 -0.407 0.000 0.983 177 V HN 0.477 nan 8.190 nan 0.000 0.460 178 L N 5.057 126.241 121.223 -0.064 0.000 2.298 178 L HA 0.596 4.934 4.340 -0.003 0.000 0.284 178 L C -0.058 176.824 176.870 0.019 0.000 1.013 178 L CA -0.181 54.660 54.840 0.001 0.000 0.824 178 L CB 1.564 43.622 42.059 -0.001 0.000 1.221 178 L HN 0.681 nan 8.230 nan 0.000 0.418 179 E N 3.206 123.460 120.200 0.089 0.000 2.199 179 E HA 0.546 4.895 4.350 -0.003 0.000 0.269 179 E C -0.016 176.685 176.600 0.170 0.000 0.899 179 E CA -0.595 55.889 56.400 0.139 0.000 0.772 179 E CB 1.853 31.701 29.700 0.247 0.000 1.155 179 E HN 0.701 nan 8.360 nan 0.000 0.408 180 A N 2.334 125.279 122.820 0.208 0.000 2.154 180 A HA -0.142 4.177 4.320 -0.003 0.000 0.274 180 A C -0.749 177.046 177.584 0.351 0.000 1.373 180 A CA 0.861 53.105 52.037 0.345 0.000 0.751 180 A CB -1.681 17.472 19.000 0.256 0.000 1.149 180 A HN 0.269 nan 8.150 nan 0.000 0.337 181 V N 3.047 123.035 119.914 0.123 0.000 2.656 181 V HA 0.568 4.686 4.120 -0.003 0.000 0.307 181 V C -2.113 173.691 176.094 -0.482 0.000 1.051 181 V CA -1.608 60.662 62.300 -0.049 0.000 0.893 181 V CB 2.269 34.073 31.823 -0.031 0.000 0.999 181 V HN 0.516 nan 8.190 nan 0.000 0.426 182 P HA 0.115 nan 4.420 nan 0.000 0.268 182 P C 1.029 178.089 177.300 -0.401 0.000 1.204 182 P CA 0.170 62.846 63.100 -0.705 0.000 0.768 182 P CB 0.545 32.077 31.700 -0.281 0.000 0.842 183 T N 2.448 116.770 114.554 -0.387 0.000 2.684 183 T HA -0.231 4.117 4.350 -0.003 0.000 0.267 183 T C 1.769 176.386 174.700 -0.137 0.000 1.032 183 T CA 1.521 63.491 62.100 -0.216 0.000 1.155 183 T CB -0.664 68.105 68.868 -0.166 0.000 0.857 183 T HN 0.335 nan 8.240 nan 0.000 0.457 184 L N 0.147 121.299 121.223 -0.118 0.000 2.005 184 L HA -0.081 4.258 4.340 -0.003 0.000 0.207 184 L C 2.754 179.587 176.870 -0.060 0.000 1.072 184 L CA 0.947 55.744 54.840 -0.072 0.000 0.744 184 L CB -0.562 41.466 42.059 -0.052 0.000 0.895 184 L HN 0.150 nan 8.230 nan 0.000 0.433 185 V N 0.165 120.039 119.914 -0.065 0.000 2.252 185 V HA -0.367 3.751 4.120 -0.003 0.000 0.249 185 V C 2.728 178.794 176.094 -0.047 0.000 1.056 185 V CA 2.027 64.299 62.300 -0.046 0.000 1.022 185 V CB -1.005 30.793 31.823 -0.042 0.000 0.641 185 V HN 0.529 nan 8.190 nan 0.000 0.445 186 A N -0.298 122.480 122.820 -0.071 0.000 1.933 186 A HA -0.115 4.204 4.320 -0.003 0.000 0.218 186 A C 2.405 179.960 177.584 -0.048 0.000 1.175 186 A CA 2.123 54.124 52.037 -0.060 0.000 0.628 186 A CB -0.731 18.219 19.000 -0.084 0.000 0.814 186 A HN 0.605 nan 8.150 nan 0.000 0.444 187 A N -0.725 122.063 122.820 -0.053 0.000 1.877 187 A HA 0.063 4.382 4.320 -0.003 0.000 0.216 187 A C 2.181 179.748 177.584 -0.030 0.000 1.186 187 A CA 2.398 54.410 52.037 -0.041 0.000 0.620 187 A CB -1.068 17.906 19.000 -0.044 0.000 0.822 187 A HN 0.737 nan 8.150 nan 0.000 0.443 188 E N -0.557 119.627 120.200 -0.027 0.000 2.072 188 E HA -0.036 4.312 4.350 -0.003 0.000 0.191 188 E C 2.066 178.657 176.600 -0.014 0.000 0.985 188 E CA 1.485 57.874 56.400 -0.018 0.000 0.801 188 E CB -1.244 28.447 29.700 -0.015 0.000 0.750 188 E HN 0.393 nan 8.360 nan 0.000 0.452 189 V N 1.567 121.472 119.914 -0.015 0.000 2.255 189 V HA -0.294 3.824 4.120 -0.003 0.000 0.247 189 V C 2.852 178.940 176.094 -0.011 0.000 1.051 189 V CA 2.519 64.813 62.300 -0.010 0.000 1.018 189 V CB -1.034 30.785 31.823 -0.007 0.000 0.641 189 V HN 0.609 nan 8.190 nan 0.000 0.445 190 T N -0.594 113.950 114.554 -0.016 0.000 2.699 190 T HA -0.277 4.072 4.350 -0.003 0.000 0.268 190 T C 2.055 176.746 174.700 -0.014 0.000 1.036 190 T CA 2.012 64.103 62.100 -0.016 0.000 1.147 190 T CB -0.290 68.566 68.868 -0.021 0.000 0.862 190 T HN 0.398 nan 8.240 nan 0.000 0.446 191 R N 0.675 121.167 120.500 -0.014 0.000 2.075 191 R HA -0.056 4.282 4.340 -0.003 0.000 0.232 191 R C 2.187 178.481 176.300 -0.009 0.000 1.126 191 R CA 1.120 57.213 56.100 -0.012 0.000 0.963 191 R CB 0.037 30.329 30.300 -0.013 0.000 0.858 191 R HN 0.319 nan 8.270 nan 0.000 0.435 192 E N 0.229 120.424 120.200 -0.008 0.000 2.285 192 E HA -0.066 4.283 4.350 -0.003 0.000 0.194 192 E C 0.104 176.701 176.600 -0.005 0.000 0.997 192 E CA 0.301 56.698 56.400 -0.005 0.000 0.845 192 E CB 0.107 29.805 29.700 -0.003 0.000 0.782 192 E HN 0.132 nan 8.360 nan 0.000 0.491 193 L N 0.284 121.504 121.223 -0.006 0.000 2.399 193 L HA 0.085 4.424 4.340 -0.003 0.000 0.266 193 L C 1.538 178.404 176.870 -0.007 0.000 1.114 193 L CA 0.383 55.220 54.840 -0.006 0.000 0.804 193 L CB 1.465 43.520 42.059 -0.007 0.000 1.146 193 L HN -0.194 nan 8.230 nan 0.000 0.451 194 S N 1.936 117.632 115.700 -0.007 0.000 2.425 194 S HA 0.148 4.616 4.470 -0.003 0.000 0.225 194 S C 0.768 175.363 174.600 -0.008 0.000 1.024 194 S CA -0.081 58.114 58.200 -0.007 0.000 0.951 194 S CB -0.162 63.034 63.200 -0.007 0.000 0.796 194 S HN 0.439 nan 8.310 nan 0.000 0.498 195 I N 0.296 120.861 120.570 -0.009 0.000 2.764 195 I HA 0.492 4.660 4.170 -0.003 0.000 0.294 195 I C -2.739 173.371 176.117 -0.011 0.000 1.045 195 I CA -2.698 58.596 61.300 -0.010 0.000 1.340 195 I CB 0.389 38.383 38.000 -0.010 0.000 1.436 195 I HN -0.076 nan 8.210 nan 0.000 0.567 196 P HA 0.175 nan 4.420 nan 0.000 0.275 196 P C -0.724 176.567 177.300 -0.015 0.000 1.227 196 P CA -0.122 62.970 63.100 -0.013 0.000 0.781 196 P CB 0.833 32.525 31.700 -0.013 0.000 0.906 197 T N 0.296 114.840 114.554 -0.015 0.000 2.859 197 T HA 0.641 4.989 4.350 -0.003 0.000 0.281 197 T C -0.108 174.582 174.700 -0.017 0.000 1.005 197 T CA -0.744 61.345 62.100 -0.017 0.000 1.025 197 T CB 0.538 69.396 68.868 -0.017 0.000 0.977 197 T HN 0.107 nan 8.240 nan 0.000 0.458 198 I N 2.585 123.141 120.570 -0.023 0.000 2.410 198 I HA 0.435 4.603 4.170 -0.003 0.000 0.286 198 I C 0.841 176.948 176.117 -0.016 0.000 1.009 198 I CA -0.542 60.749 61.300 -0.015 0.000 1.111 198 I CB 0.932 38.919 38.000 -0.021 0.000 1.262 198 I HN 1.004 nan 8.210 nan 0.000 0.443 199 G N 6.612 115.418 108.800 0.010 0.000 2.377 199 G HA2 0.640 4.598 3.960 -0.003 0.000 0.299 199 G HA3 0.640 4.598 3.960 -0.003 0.000 0.299 199 G C -0.785 174.150 174.900 0.059 0.000 1.150 199 G CA -0.383 44.728 45.100 0.018 0.000 0.847 199 G HN 0.591 nan 8.290 nan 0.000 0.501 200 I N 1.550 122.155 120.570 0.060 0.000 2.500 200 I HA 0.486 4.655 4.170 -0.003 0.000 0.286 200 I C 0.828 177.019 176.117 0.124 0.000 1.063 200 I CA -0.085 61.280 61.300 0.109 0.000 1.062 200 I CB 1.150 39.207 38.000 0.095 0.000 1.223 200 I HN 0.977 nan 8.210 nan 0.000 0.435 201 G N 5.029 113.919 108.800 0.149 0.000 2.283 201 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.280 201 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.280 201 G C 0.489 175.457 174.900 0.114 0.000 1.029 201 G CA 0.587 45.804 45.100 0.195 0.000 0.840 201 G HN 1.135 nan 8.290 nan 0.000 0.505 202 A N -0.918 121.907 122.820 0.008 0.000 2.508 202 A HA 0.735 5.053 4.320 -0.003 0.000 0.257 202 A C 1.848 179.354 177.584 -0.131 0.000 1.226 202 A CA 1.324 53.307 52.037 -0.090 0.000 0.947 202 A CB 0.102 19.078 19.000 -0.040 0.000 1.079 202 A HN 2.561 nan 8.150 nan 0.000 0.531 203 G N -1.265 107.468 108.800 -0.112 0.000 2.725 203 G HA2 0.193 4.151 3.960 -0.003 0.000 0.220 203 G HA3 0.193 4.151 3.960 -0.003 0.000 0.220 203 G C 0.866 175.705 174.900 -0.100 0.000 1.357 203 G CA -0.138 44.889 45.100 -0.123 0.000 0.866 203 G HN 1.411 nan 8.290 nan 0.000 0.548 204 A N -1.343 121.421 122.820 -0.094 0.000 2.095 204 A HA 0.416 4.734 4.320 -0.003 0.000 0.212 204 A C 1.351 178.904 177.584 -0.052 0.000 1.162 204 A CA 1.634 53.625 52.037 -0.075 0.000 0.753 204 A CB -0.029 18.929 19.000 -0.069 0.000 0.840 204 A HN 0.568 nan 8.150 nan 0.000 0.468 205 E N 0.535 120.703 120.200 -0.053 0.000 2.594 205 E HA 0.190 4.538 4.350 -0.003 0.000 0.300 205 E C -0.664 175.914 176.600 -0.037 0.000 1.568 205 E CA -0.036 56.339 56.400 -0.042 0.000 1.811 205 E CB -0.993 28.682 29.700 -0.043 0.000 1.458 205 E HN 0.452 nan 8.360 nan 0.000 0.470 206 C N -0.605 118.676 119.300 -0.032 0.000 2.667 206 C HA 0.280 4.738 4.460 -0.003 0.000 0.323 206 C C 1.921 176.900 174.990 -0.019 0.000 1.214 206 C CA -0.625 58.379 59.018 -0.024 0.000 1.721 206 C CB 1.853 29.582 27.740 -0.019 0.000 2.275 206 C HN 0.389 nan 8.230 nan 0.000 0.491 207 S N 0.463 116.153 115.700 -0.017 0.000 2.500 207 S HA 0.235 4.704 4.470 -0.003 0.000 0.239 207 S C 0.754 175.344 174.600 -0.015 0.000 0.989 207 S CA 0.966 59.156 58.200 -0.016 0.000 0.951 207 S CB -0.189 63.001 63.200 -0.016 0.000 0.759 207 S HN 1.157 nan 8.310 nan 0.000 0.523 208 G N -0.255 108.539 108.800 -0.009 0.000 2.428 208 G HA2 0.533 4.491 3.960 -0.003 0.000 0.304 208 G HA3 0.533 4.491 3.960 -0.003 0.000 0.304 208 G C -2.329 172.587 174.900 0.026 0.000 1.303 208 G CA -0.738 44.360 45.100 -0.003 0.000 0.825 208 G HN -0.059 nan 8.290 nan 0.000 0.484 209 Q N -0.939 118.895 119.800 0.058 0.000 2.389 209 Q HA 0.680 5.018 4.340 -0.003 0.000 0.277 209 Q C -1.325 174.781 176.000 0.178 0.000 1.082 209 Q CA -0.809 55.079 55.803 0.143 0.000 0.810 209 Q CB 2.672 31.560 28.738 0.249 0.000 1.374 209 Q HN 0.845 nan 8.270 nan 0.000 0.422 210 V N 2.857 122.872 119.914 0.169 0.000 2.735 210 V HA 0.689 4.807 4.120 -0.003 0.000 0.310 210 V C -1.319 174.847 176.094 0.120 0.000 1.061 210 V CA -0.525 61.852 62.300 0.129 0.000 0.913 210 V CB 1.845 33.691 31.823 0.039 0.000 1.005 210 V HN 0.676 nan 8.190 nan 0.000 0.428 211 L N 4.976 126.194 121.223 -0.008 0.000 2.327 211 L HA 0.637 4.975 4.340 -0.003 0.000 0.258 211 L C -0.770 176.044 176.870 -0.093 0.000 1.024 211 L CA -1.168 53.633 54.840 -0.065 0.000 0.825 211 L CB 2.386 44.316 42.059 -0.215 0.000 1.386 211 L HN 0.365 nan 8.230 nan 0.000 0.417 212 V N 2.089 121.991 119.914 -0.020 0.000 2.488 212 V HA -0.005 4.113 4.120 -0.003 0.000 0.277 212 V C 1.032 177.134 176.094 0.013 0.000 1.046 212 V CA -0.152 62.172 62.300 0.039 0.000 0.986 212 V CB 1.341 33.231 31.823 0.112 0.000 0.989 212 V HN 0.612 nan 8.190 nan 0.000 0.475 213 L N 4.974 126.199 121.223 0.003 0.000 1.990 213 L HA -0.183 4.155 4.340 -0.003 0.000 0.213 213 L C 2.186 179.013 176.870 -0.071 0.000 1.072 213 L CA 2.343 57.113 54.840 -0.118 0.000 0.755 213 L CB -0.770 41.171 42.059 -0.197 0.000 0.889 213 L HN 0.832 nan 8.230 nan 0.000 0.432 214 H N -0.468 118.593 119.070 -0.015 0.000 2.387 214 H HA -0.116 4.439 4.556 -0.003 0.000 0.299 214 H C 1.947 177.338 175.328 0.104 0.000 1.090 214 H CA 1.503 57.549 56.048 -0.003 0.000 1.332 214 H CB -0.382 29.425 29.762 0.076 0.000 1.386 214 H HN 0.433 nan 8.280 nan 0.000 0.516 215 D N 0.261 120.857 120.400 0.326 0.000 2.097 215 D HA -0.119 4.519 4.640 -0.003 0.000 0.195 215 D C 2.081 178.445 176.300 0.107 0.000 0.989 215 D CA 1.488 55.643 54.000 0.259 0.000 0.827 215 D CB -0.288 40.607 40.800 0.158 0.000 0.966 215 D HN 0.475 nan 8.370 nan 0.000 0.456 216 M N -0.907 118.698 119.600 0.008 0.000 2.562 216 M HA 0.093 4.571 4.480 -0.003 0.000 0.257 216 M C 1.425 177.722 176.300 -0.005 0.000 1.099 216 M CA 1.198 56.487 55.300 -0.019 0.000 1.099 216 M CB -0.538 31.961 32.600 -0.168 0.000 1.427 216 M HN -0.123 nan 8.290 nan 0.000 0.489 217 L N 0.550 121.744 121.223 -0.048 0.000 2.591 217 L HA 0.374 4.713 4.340 -0.003 0.000 0.228 217 L C 1.245 178.095 176.870 -0.033 0.000 1.133 217 L CA 0.376 55.182 54.840 -0.056 0.000 0.880 217 L CB -0.709 41.265 42.059 -0.142 0.000 1.033 217 L HN 0.723 nan 8.230 nan 0.000 0.450 218 G N 0.124 108.928 108.800 0.005 0.000 2.198 218 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.260 218 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.260 218 G C 0.721 175.604 174.900 -0.028 0.000 1.025 218 G CA 0.396 45.510 45.100 0.023 0.000 0.769 218 G HN 0.173 nan 8.290 nan 0.000 0.507 219 V N -0.925 118.911 119.914 -0.130 0.000 3.078 219 V HA 0.163 4.282 4.120 -0.003 0.000 0.265 219 V C 1.096 176.926 176.094 -0.440 0.000 1.122 219 V CA 1.229 63.337 62.300 -0.321 0.000 1.141 219 V CB -0.488 31.063 31.823 -0.453 0.000 0.735 219 V HN 0.376 nan 8.190 nan 0.000 0.498 220 F N 1.275 121.245 119.950 0.034 0.000 2.421 220 F HA 0.560 5.085 4.527 -0.002 0.000 0.337 220 F C -1.420 174.392 175.800 0.019 0.000 1.105 220 F CA -2.912 55.103 58.000 0.026 0.000 1.049 220 F CB 0.474 39.488 39.000 0.023 0.000 1.139 220 F HN -0.042 nan 8.300 nan 0.000 0.479 221 P HA 0.486 nan 4.420 nan 0.000 0.278 221 P C 0.214 177.573 177.300 0.097 0.000 1.258 221 P CA -0.070 63.095 63.100 0.108 0.000 0.811 221 P CB 1.131 32.880 31.700 0.082 0.000 1.063 222 G N -0.594 108.244 108.800 0.064 0.000 2.641 222 G HA2 0.001 3.960 3.960 -0.003 0.000 0.254 222 G HA3 0.001 3.960 3.960 -0.003 0.000 0.254 222 G C 0.090 175.021 174.900 0.051 0.000 1.315 222 G CA 0.083 45.212 45.100 0.048 0.000 0.907 222 G HN 0.851 nan 8.290 nan 0.000 0.572 223 K N -0.326 120.096 120.400 0.036 0.000 2.511 223 K HA 0.641 4.959 4.320 -0.003 0.000 0.280 223 K C 0.896 177.520 176.600 0.040 0.000 1.008 223 K CA 2.259 58.566 56.287 0.033 0.000 1.050 223 K CB -0.572 31.940 32.500 0.019 0.000 0.889 223 K HN 2.142 nan 8.250 nan 0.000 0.484 224 R N 2.740 123.270 120.500 0.051 0.000 2.607 224 R HA 0.722 5.061 4.340 -0.003 0.000 0.261 224 R C -2.208 174.121 176.300 0.047 0.000 1.051 224 R CA -1.200 54.936 56.100 0.060 0.000 1.110 224 R CB -0.789 29.562 30.300 0.085 0.000 1.158 224 R HN 0.809 nan 8.270 nan 0.000 0.543 225 P HA 0.207 nan 4.420 nan 0.000 0.271 225 P C 0.152 177.509 177.300 0.094 0.000 1.216 225 P CA -0.543 62.585 63.100 0.046 0.000 0.776 225 P CB 0.871 32.594 31.700 0.038 0.000 0.881 226 R N 2.160 122.709 120.500 0.081 0.000 2.119 226 R HA -0.223 4.116 4.340 -0.003 0.000 0.246 226 R C 2.025 178.451 176.300 0.211 0.000 1.146 226 R CA 2.168 58.336 56.100 0.113 0.000 0.962 226 R CB -0.889 29.448 30.300 0.062 0.000 0.863 226 R HN 0.552 nan 8.270 nan 0.000 0.442 227 F N 0.438 120.509 119.950 0.202 0.000 2.546 227 F HA 0.180 4.705 4.527 -0.003 0.000 0.298 227 F C 0.990 176.972 175.800 0.303 0.000 1.120 227 F CA 0.458 58.610 58.000 0.254 0.000 1.456 227 F CB -0.197 38.928 39.000 0.209 0.000 1.088 227 F HN -0.120 nan 8.300 nan 0.000 0.572 228 V N 0.523 120.593 119.914 0.259 0.000 2.547 228 V HA 0.398 4.517 4.120 -0.003 0.000 0.299 228 V C -0.079 176.112 176.094 0.162 0.000 1.040 228 V CA -1.348 61.076 62.300 0.207 0.000 0.913 228 V CB 1.592 33.494 31.823 0.132 0.000 0.992 228 V HN 0.466 nan 8.190 nan 0.000 0.449 229 K N 2.194 122.608 120.400 0.024 0.000 2.164 229 K HA 0.360 4.679 4.320 -0.003 0.000 0.258 229 K C -0.845 175.669 176.600 -0.144 0.000 0.951 229 K CA -0.682 55.521 56.287 -0.141 0.000 0.844 229 K CB 1.380 33.587 32.500 -0.490 0.000 1.099 229 K HN 0.736 nan 8.250 nan 0.000 0.435 230 D N 4.092 124.416 120.400 -0.128 0.000 2.393 230 D HA 0.067 4.705 4.640 -0.003 0.000 0.232 230 D C -0.055 176.137 176.300 -0.181 0.000 1.192 230 D CA -0.160 53.795 54.000 -0.074 0.000 0.882 230 D CB 0.123 40.910 40.800 -0.021 0.000 1.038 230 D HN 0.449 nan 8.370 nan 0.000 0.499 231 F N 2.209 122.113 119.950 -0.078 0.000 2.780 231 F HA 0.058 4.583 4.527 -0.003 0.000 0.299 231 F C 2.140 177.914 175.800 -0.044 0.000 1.146 231 F CA 0.050 58.010 58.000 -0.066 0.000 1.428 231 F CB 0.124 39.064 39.000 -0.100 0.000 1.115 231 F HN 0.376 nan 8.300 nan 0.000 0.583 232 M N 0.241 119.894 119.600 0.089 0.000 2.419 232 M HA -0.020 4.458 4.480 -0.003 0.000 0.264 232 M C 1.414 177.733 176.300 0.032 0.000 1.082 232 M CA 0.565 55.897 55.300 0.053 0.000 1.119 232 M CB -1.266 31.352 32.600 0.029 0.000 1.398 232 M HN 0.170 nan 8.290 nan 0.000 0.453 233 Q N 0.114 119.919 119.800 0.008 0.000 2.271 233 Q HA 0.424 4.762 4.340 -0.003 0.000 0.273 233 Q C 1.059 177.064 176.000 0.008 0.000 1.051 233 Q CA 0.589 56.392 55.803 0.000 0.000 0.901 233 Q CB -0.837 27.891 28.738 -0.017 0.000 1.174 233 Q HN 0.731 nan 8.270 nan 0.000 0.385 234 G N 0.792 109.601 108.800 0.016 0.000 2.175 234 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.244 234 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.244 234 G C 0.125 175.045 174.900 0.033 0.000 0.982 234 G CA 0.265 45.379 45.100 0.022 0.000 0.641 234 G HN 0.809 nan 8.290 nan 0.000 0.527 235 Q N -0.314 119.509 119.800 0.038 0.000 2.306 235 Q HA 0.504 4.842 4.340 -0.003 0.000 0.265 235 Q C -1.503 174.525 176.000 0.046 0.000 1.022 235 Q CA -1.449 54.383 55.803 0.048 0.000 0.853 235 Q CB 2.188 30.961 28.738 0.057 0.000 1.327 235 Q HN 0.271 nan 8.270 nan 0.000 0.449 236 P HA 0.006 nan 4.420 nan 0.000 0.245 236 P C -0.219 177.114 177.300 0.055 0.000 1.206 236 P CA 0.456 63.585 63.100 0.048 0.000 0.781 236 P CB 0.690 32.419 31.700 0.048 0.000 0.994 237 S N -1.898 113.844 115.700 0.071 0.000 2.615 237 S HA 0.379 4.847 4.470 -0.003 0.000 0.269 237 S C 0.614 175.268 174.600 0.089 0.000 1.161 237 S CA -0.780 57.469 58.200 0.083 0.000 0.817 237 S CB 0.400 63.667 63.200 0.112 0.000 1.131 237 S HN -0.189 nan 8.310 nan 0.000 0.467 238 I N 0.460 121.086 120.570 0.094 0.000 2.315 238 I HA -0.003 4.165 4.170 -0.003 0.000 0.248 238 I C 2.187 178.362 176.117 0.096 0.000 1.117 238 I CA 1.257 62.615 61.300 0.096 0.000 1.404 238 I CB -0.351 37.722 38.000 0.121 0.000 1.071 238 I HN 0.723 nan 8.210 nan 0.000 0.419 239 F N 1.957 121.916 119.950 0.014 0.000 2.120 239 F HA -0.301 4.224 4.527 -0.003 0.000 0.300 239 F C 2.434 178.245 175.800 0.018 0.000 1.095 239 F CA 1.593 59.599 58.000 0.009 0.000 1.249 239 F CB -0.297 38.699 39.000 -0.007 0.000 0.995 239 F HN 0.021 nan 8.300 nan 0.000 0.480 240 A N 0.255 123.100 122.820 0.042 0.000 1.969 240 A HA -0.005 4.314 4.320 -0.003 0.000 0.218 240 A C 2.404 179.937 177.584 -0.085 0.000 1.169 240 A CA 1.539 53.560 52.037 -0.027 0.000 0.635 240 A CB -1.495 17.558 19.000 0.088 0.000 0.810 240 A HN 0.525 nan 8.150 nan 0.000 0.445 241 A N -0.460 122.337 122.820 -0.038 0.000 1.877 241 A HA -0.033 4.285 4.320 -0.003 0.000 0.216 241 A C 2.213 179.740 177.584 -0.094 0.000 1.186 241 A CA 1.921 53.959 52.037 0.002 0.000 0.620 241 A CB -0.921 18.101 19.000 0.037 0.000 0.822 241 A HN 0.409 nan 8.150 nan 0.000 0.443 242 V N 0.106 119.904 119.914 -0.193 0.000 2.453 242 V HA -0.177 3.942 4.120 -0.003 0.000 0.247 242 V C 2.604 178.522 176.094 -0.292 0.000 1.048 242 V CA 1.935 64.097 62.300 -0.230 0.000 1.049 242 V CB -0.645 31.056 31.823 -0.202 0.000 0.672 242 V HN 0.633 nan 8.190 nan 0.000 0.457 243 E N 0.898 120.807 120.200 -0.485 0.000 2.085 243 E HA -0.242 4.107 4.350 -0.003 0.000 0.194 243 E C 2.268 178.728 176.600 -0.233 0.000 0.994 243 E CA 1.733 57.872 56.400 -0.437 0.000 0.801 243 E CB -0.163 29.179 29.700 -0.596 0.000 0.743 243 E HN 0.520 nan 8.360 nan 0.000 0.453 244 A N 0.267 122.991 122.820 -0.160 0.000 1.933 244 A HA -0.205 4.113 4.320 -0.003 0.000 0.218 244 A C 2.143 179.608 177.584 -0.199 0.000 1.175 244 A CA 1.538 53.547 52.037 -0.045 0.000 0.628 244 A CB -0.927 18.153 19.000 0.134 0.000 0.814 244 A HN 0.504 nan 8.150 nan 0.000 0.444 245 Y N 0.650 120.550 120.300 -0.666 0.000 2.145 245 Y HA -0.161 4.387 4.550 -0.003 0.000 0.286 245 Y C 2.264 177.821 175.900 -0.572 0.000 1.145 245 Y CA 1.880 59.254 58.100 -1.210 0.000 1.148 245 Y CB -0.527 37.194 38.460 -1.232 0.000 0.981 245 Y HN 0.045 nan 8.280 nan 0.000 0.507 246 V N 1.169 120.785 119.914 -0.497 0.000 2.332 246 V HA -0.314 3.804 4.120 -0.003 0.000 0.248 246 V C 2.610 178.504 176.094 -0.333 0.000 1.055 246 V CA 2.358 64.394 62.300 -0.440 0.000 1.038 246 V CB -0.733 30.961 31.823 -0.215 0.000 0.651 246 V HN 0.358 nan 8.190 nan 0.000 0.450 247 R N -0.233 120.130 120.500 -0.228 0.000 2.096 247 R HA -0.149 4.189 4.340 -0.003 0.000 0.235 247 R C 2.269 178.505 176.300 -0.106 0.000 1.127 247 R CA 1.570 57.594 56.100 -0.128 0.000 0.968 247 R CB -0.361 29.899 30.300 -0.066 0.000 0.861 247 R HN 0.529 nan 8.270 nan 0.000 0.440 248 A N -0.127 122.621 122.820 -0.120 0.000 1.968 248 A HA -0.046 4.272 4.320 -0.003 0.000 0.217 248 A C 2.175 179.763 177.584 0.007 0.000 1.169 248 A CA 0.972 53.027 52.037 0.030 0.000 0.638 248 A CB -0.223 18.937 19.000 0.266 0.000 0.812 248 A HN 0.188 nan 8.150 nan 0.000 0.446 249 V N 0.268 120.070 119.914 -0.187 0.000 2.295 249 V HA -0.263 3.855 4.120 -0.003 0.000 0.246 249 V C 2.395 178.432 176.094 -0.095 0.000 1.049 249 V CA 2.389 64.600 62.300 -0.149 0.000 1.024 249 V CB -0.586 30.999 31.823 -0.396 0.000 0.648 249 V HN 0.548 nan 8.190 nan 0.000 0.447 250 K N 0.560 120.889 120.400 -0.120 0.000 2.228 250 K HA -0.114 4.204 4.320 -0.003 0.000 0.202 250 K C 1.528 178.104 176.600 -0.040 0.000 1.051 250 K CA 1.328 57.570 56.287 -0.076 0.000 0.960 250 K CB -0.220 32.231 32.500 -0.081 0.000 0.743 250 K HN 0.694 nan 8.250 nan 0.000 0.458 251 D N -0.622 119.762 120.400 -0.027 0.000 2.340 251 D HA 0.023 4.662 4.640 -0.003 0.000 0.220 251 D C 0.894 177.200 176.300 0.010 0.000 1.039 251 D CA 0.516 54.514 54.000 -0.004 0.000 0.866 251 D CB 0.214 41.018 40.800 0.007 0.000 0.913 251 D HN 0.189 nan 8.370 nan 0.000 0.523 252 G N 0.026 108.833 108.800 0.011 0.000 2.147 252 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.244 252 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.244 252 G C 0.795 175.719 174.900 0.039 0.000 1.005 252 G CA 0.664 45.774 45.100 0.016 0.000 0.713 252 G HN 0.825 nan 8.290 nan 0.000 0.515 253 S N -1.634 114.115 115.700 0.081 0.000 2.666 253 S HA 0.577 5.046 4.470 -0.003 0.000 0.239 253 S C 0.217 174.955 174.600 0.231 0.000 1.031 253 S CA -0.181 58.089 58.200 0.116 0.000 1.015 253 S CB 0.401 63.669 63.200 0.113 0.000 0.981 253 S HN 0.869 nan 8.310 nan 0.000 0.547 254 F N 4.135 124.153 119.950 0.114 0.000 2.422 254 F HA 0.683 5.208 4.527 -0.003 0.000 0.333 254 F C -2.680 173.166 175.800 0.078 0.000 1.095 254 F CA -2.167 55.916 58.000 0.138 0.000 1.038 254 F CB 1.502 40.658 39.000 0.260 0.000 1.156 254 F HN -0.058 nan 8.300 nan 0.000 0.483 255 P HA 0.290 nan 4.420 nan 0.000 0.282 255 P C -0.482 176.638 177.300 -0.301 0.000 1.249 255 P CA -0.254 62.059 63.100 -1.311 0.000 0.806 255 P CB 1.175 32.319 31.700 -0.926 0.000 0.984 256 G N 2.109 110.975 108.800 0.109 0.000 2.547 256 G HA2 0.335 4.294 3.960 -0.003 0.000 0.291 256 G HA3 0.335 4.294 3.960 -0.003 0.000 0.291 256 G C -1.570 173.292 174.900 -0.063 0.000 1.211 256 G CA -1.411 43.721 45.100 0.053 0.000 0.950 256 G HN 0.289 nan 8.290 nan 0.000 0.504 257 P HA -0.107 nan 4.420 nan 0.000 0.218 257 P C 0.934 178.162 177.300 -0.120 0.000 1.148 257 P CA 1.247 64.299 63.100 -0.081 0.000 0.822 257 P CB 0.230 31.895 31.700 -0.058 0.000 0.784 258 E N -0.587 119.468 120.200 -0.243 0.000 2.265 258 E HA -0.177 4.171 4.350 -0.003 0.000 0.196 258 E C 1.193 177.614 176.600 -0.298 0.000 0.996 258 E CA 1.119 57.340 56.400 -0.299 0.000 0.832 258 E CB -1.233 28.227 29.700 -0.401 0.000 0.756 258 E HN 0.608 nan 8.360 nan 0.000 0.491 259 H N -0.874 118.197 119.070 0.003 0.000 2.549 259 H HA 0.382 4.937 4.556 -0.003 0.000 0.279 259 H C -0.220 175.130 175.328 0.037 0.000 1.018 259 H CA -0.096 55.963 56.048 0.019 0.000 1.175 259 H CB 0.621 30.346 29.762 -0.062 0.000 1.485 259 H HN -0.074 nan 8.280 nan 0.000 0.543 260 S N 0.115 115.877 115.700 0.104 0.000 2.704 260 S HA 0.672 5.140 4.470 -0.003 0.000 0.296 260 S C -0.931 173.780 174.600 0.186 0.000 1.138 260 S CA -0.929 57.326 58.200 0.091 0.000 0.875 260 S CB 2.052 65.226 63.200 -0.044 0.000 1.151 260 S HN 0.340 nan 8.310 nan 0.000 0.500 261 F N 0.000 119.944 119.950 -0.010 0.000 2.286 261 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 261 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 261 F CB 0.000 39.000 39.000 0.000 0.000 1.145 261 F HN 0.000 nan 8.300 nan 0.000 0.574