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 1oas_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKIYEDNSLT IGHTPLVRLN RIGNGRILAK VESRNPSFSV KCRIGANMIW DATA SEQUENCE DAEKRGVLKP GVELVEPTNG NTGIALAYVA AARGYKLTLT MPETMSIERR DATA SEQUENCE KLLKALGANL VLTEGAKGMK GAIQKAEEIV ASDPQKYLLL QQFSNPANPE DATA SEQUENCE IHEKTTGPEI WEDTDGQVDV FISGVGTGGT LTGVTRYIKG TKGKTDLITV DATA SEQUENCE AVEPTDSPVI AQALAGEEIK PGPHKIQGIG AGFIPGNLDL KLIDKVVGIT DATA SEQUENCE NEEAISTARR LMEEEGILAG ISSGAAVAAA LKLQEDESFT NKNIVVILPS DATA SEQUENCE SGERYLSTAL FADLF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.537 174.600 -0.104 0.000 1.055 1 S CA 0.000 58.161 58.200 -0.064 0.000 1.107 1 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 2 K N 1.446 121.770 120.400 -0.126 0.000 2.827 2 K HA 0.528 4.849 4.320 0.000 0.000 0.186 2 K C -1.648 174.788 176.600 -0.273 0.000 1.093 2 K CA -0.384 55.762 56.287 -0.235 0.000 0.993 2 K CB 0.205 32.593 32.500 -0.188 0.000 1.199 2 K HN 0.708 nan 8.250 nan 0.000 0.598 3 I N 3.709 124.125 120.570 -0.257 0.000 2.362 3 I HA 0.270 4.440 4.170 0.000 0.000 0.289 3 I C -0.664 175.333 176.117 -0.201 0.000 0.994 3 I CA -1.065 60.146 61.300 -0.148 0.000 1.158 3 I CB 0.929 38.893 38.000 -0.059 0.000 1.315 3 I HN 0.342 nan 8.210 nan 0.000 0.451 4 Y N 4.855 125.166 120.300 0.018 0.000 2.335 4 Y HA 0.102 4.653 4.550 0.000 0.000 0.331 4 Y C 1.453 177.370 175.900 0.028 0.000 1.094 4 Y CA -0.181 57.936 58.100 0.028 0.000 1.253 4 Y CB 0.679 39.167 38.460 0.047 0.000 1.203 4 Y HN 0.570 nan 8.280 nan 0.000 0.508 5 E N 1.221 121.512 120.200 0.151 0.000 2.153 5 E HA -0.149 4.201 4.350 0.000 0.000 0.194 5 E C -0.320 176.349 176.600 0.116 0.000 0.988 5 E CA 1.450 57.907 56.400 0.095 0.000 0.811 5 E CB 0.084 29.815 29.700 0.052 0.000 0.746 5 E HN 0.777 nan 8.360 nan 0.000 0.466 6 D N -2.363 118.134 120.400 0.163 0.000 2.622 6 D HA 0.036 4.676 4.640 0.000 0.000 0.255 6 D C 0.053 176.459 176.300 0.177 0.000 1.246 6 D CA -0.728 53.363 54.000 0.150 0.000 0.795 6 D CB 0.172 41.051 40.800 0.132 0.000 1.369 6 D HN -0.331 nan 8.370 nan 0.000 0.425 7 N N -0.405 118.392 118.700 0.161 0.000 2.364 7 N HA -0.163 4.577 4.740 0.000 0.000 0.183 7 N C 1.478 177.136 175.510 0.247 0.000 1.022 7 N CA 1.626 54.763 53.050 0.144 0.000 0.883 7 N CB -0.143 38.430 38.487 0.143 0.000 0.965 7 N HN 0.475 nan 8.380 nan 0.000 0.438 8 S N -0.597 115.308 115.700 0.342 0.000 2.447 8 S HA -0.033 4.437 4.470 0.000 0.000 0.233 8 S C 1.801 176.671 174.600 0.450 0.000 1.006 8 S CA 0.491 58.915 58.200 0.374 0.000 0.957 8 S CB -0.422 62.922 63.200 0.240 0.000 0.773 8 S HN 0.338 nan 8.310 nan 0.000 0.507 9 L N 1.993 123.447 121.223 0.384 0.000 2.552 9 L HA 0.075 4.415 4.340 0.000 0.000 0.227 9 L C 2.482 179.435 176.870 0.140 0.000 1.146 9 L CA 1.117 56.178 54.840 0.367 0.000 0.858 9 L CB -0.725 41.537 42.059 0.339 0.000 0.969 9 L HN 0.559 nan 8.230 nan 0.000 0.451 10 T N -2.089 112.385 114.554 -0.132 0.000 3.169 10 T HA 0.170 4.520 4.350 0.000 0.000 0.250 10 T C 0.831 175.443 174.700 -0.148 0.000 1.111 10 T CA -0.504 61.331 62.100 -0.443 0.000 1.010 10 T CB -0.897 67.632 68.868 -0.566 0.000 0.984 10 T HN 0.258 nan 8.240 nan 0.000 0.537 11 I N -0.190 120.379 120.570 -0.001 0.000 2.892 11 I HA 0.559 4.729 4.170 0.000 0.000 0.287 11 I C 1.057 177.169 176.117 -0.009 0.000 1.205 11 I CA 0.168 61.461 61.300 -0.011 0.000 1.409 11 I CB -0.512 37.494 38.000 0.009 0.000 1.367 11 I HN 0.440 nan 8.210 nan 0.000 0.597 12 G N 3.051 111.820 108.800 -0.052 0.000 2.681 12 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 12 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 12 G C -0.082 174.794 174.900 -0.041 0.000 1.353 12 G CA 0.088 45.122 45.100 -0.111 0.000 0.872 12 G HN 1.596 nan 8.290 nan 0.000 0.557 13 H N -1.018 118.068 119.070 0.026 0.000 2.770 13 H HA -0.135 4.421 4.556 0.000 0.000 0.309 13 H C 1.277 176.621 175.328 0.028 0.000 1.206 13 H CA 1.975 58.041 56.048 0.031 0.000 1.147 13 H CB -2.105 27.680 29.762 0.038 0.000 1.422 13 H HN 1.350 nan 8.280 nan 0.000 0.420 14 T N -0.699 113.901 114.554 0.077 0.000 2.899 14 T HA 0.405 4.755 4.350 0.000 0.000 0.295 14 T C -1.865 172.879 174.700 0.073 0.000 1.033 14 T CA -1.517 60.624 62.100 0.069 0.000 1.084 14 T CB 1.981 70.879 68.868 0.051 0.000 0.979 14 T HN 0.121 nan 8.240 nan 0.000 0.532 15 P HA 0.333 nan 4.420 nan 0.000 0.277 15 P C -1.092 176.241 177.300 0.055 0.000 1.240 15 P CA -0.787 62.349 63.100 0.059 0.000 0.798 15 P CB 0.718 32.450 31.700 0.052 0.000 0.979 16 L N 3.488 124.740 121.223 0.050 0.000 2.276 16 L HA 0.330 4.670 4.340 0.000 0.000 0.286 16 L C -0.794 176.098 176.870 0.036 0.000 1.024 16 L CA -0.531 54.337 54.840 0.046 0.000 0.826 16 L CB 1.038 43.123 42.059 0.045 0.000 1.211 16 L HN 0.071 nan 8.230 nan 0.000 0.422 17 V N 5.314 125.248 119.914 0.034 0.000 2.459 17 V HA 0.509 4.629 4.120 0.000 0.000 0.295 17 V C 0.217 176.325 176.094 0.022 0.000 1.029 17 V CA -0.863 61.453 62.300 0.027 0.000 0.874 17 V CB 1.598 33.437 31.823 0.026 0.000 0.985 17 V HN 0.733 nan 8.190 nan 0.000 0.438 18 R N 4.495 125.005 120.500 0.017 0.000 2.389 18 R HA 0.415 4.755 4.340 0.000 0.000 0.295 18 R C -0.962 175.344 176.300 0.010 0.000 1.075 18 R CA -0.445 55.663 56.100 0.013 0.000 1.005 18 R CB 0.433 30.739 30.300 0.010 0.000 0.987 18 R HN 0.698 nan 8.270 nan 0.000 0.452 19 L N 5.187 126.415 121.223 0.007 0.000 2.290 19 L HA 0.171 4.511 4.340 0.000 0.000 0.284 19 L C 0.825 177.695 176.870 0.001 0.000 1.078 19 L CA -0.522 54.319 54.840 0.002 0.000 0.815 19 L CB 1.323 43.380 42.059 -0.003 0.000 1.162 19 L HN 0.777 nan 8.230 nan 0.000 0.435 20 N N 1.857 120.557 118.700 -0.000 0.000 2.439 20 N HA 0.050 4.790 4.740 0.000 0.000 0.176 20 N C 1.403 176.911 175.510 -0.003 0.000 1.029 20 N CA 0.665 53.715 53.050 -0.000 0.000 0.886 20 N CB 0.423 38.910 38.487 0.001 0.000 1.057 20 N HN 0.535 nan 8.380 nan 0.000 0.437 21 R N 0.278 120.775 120.500 -0.006 0.000 2.206 21 R HA 0.314 4.655 4.340 0.000 0.000 0.198 21 R C 0.374 176.666 176.300 -0.013 0.000 0.986 21 R CA 0.140 56.234 56.100 -0.009 0.000 1.029 21 R CB 0.683 30.976 30.300 -0.011 0.000 0.966 21 R HN 0.100 nan 8.270 nan 0.000 0.487 22 I N 1.443 122.004 120.570 -0.015 0.000 2.312 22 I HA 0.231 4.401 4.170 0.000 0.000 0.291 22 I C 0.749 176.856 176.117 -0.017 0.000 1.031 22 I CA 0.050 61.338 61.300 -0.020 0.000 1.293 22 I CB 1.210 39.195 38.000 -0.025 0.000 1.403 22 I HN 0.288 nan 8.210 nan 0.000 0.484 23 G N 5.810 114.599 108.800 -0.018 0.000 2.660 23 G HA2 -0.272 3.688 3.960 0.000 0.000 0.215 23 G HA3 -0.272 3.688 3.960 0.000 0.000 0.215 23 G C 0.193 175.089 174.900 -0.006 0.000 1.345 23 G CA 0.038 45.129 45.100 -0.014 0.000 0.877 23 G HN 0.848 nan 8.290 nan 0.000 0.549 24 N N 0.878 119.578 118.700 0.000 0.000 2.314 24 N HA 0.405 5.145 4.740 0.000 0.000 0.200 24 N C 1.629 177.143 175.510 0.007 0.000 1.135 24 N CA 1.277 54.330 53.050 0.005 0.000 0.835 24 N CB 0.352 38.846 38.487 0.012 0.000 0.989 24 N HN 2.475 nan 8.380 nan 0.000 0.478 25 G N 0.301 109.104 108.800 0.005 0.000 2.175 25 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 25 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 25 G C 0.842 175.748 174.900 0.010 0.000 0.982 25 G CA 0.117 45.220 45.100 0.006 0.000 0.641 25 G HN 0.465 nan 8.290 nan 0.000 0.527 26 R N -0.504 120.004 120.500 0.014 0.000 2.472 26 R HA 0.414 4.754 4.340 0.000 0.000 0.279 26 R C 0.623 176.937 176.300 0.023 0.000 0.953 26 R CA -0.224 55.888 56.100 0.020 0.000 1.088 26 R CB 0.482 30.800 30.300 0.029 0.000 1.197 26 R HN 0.438 nan 8.270 nan 0.000 0.536 27 I N 2.268 122.847 120.570 0.015 0.000 2.371 27 I HA 0.164 4.334 4.170 0.000 0.000 0.290 27 I C -0.288 175.839 176.117 0.017 0.000 1.028 27 I CA -0.273 61.036 61.300 0.014 0.000 1.345 27 I CB 1.014 39.013 38.000 -0.001 0.000 1.407 27 I HN -0.113 nan 8.210 nan 0.000 0.501 28 L N 6.859 128.099 121.223 0.028 0.000 2.298 28 L HA 0.643 4.983 4.340 0.000 0.000 0.284 28 L C 0.105 176.999 176.870 0.039 0.000 1.013 28 L CA -0.610 54.250 54.840 0.033 0.000 0.824 28 L CB 1.515 43.598 42.059 0.039 0.000 1.221 28 L HN 0.615 nan 8.230 nan 0.000 0.418 29 A N 3.658 126.497 122.820 0.033 0.000 2.274 29 A HA 0.464 4.784 4.320 0.000 0.000 0.309 29 A C -0.340 177.272 177.584 0.048 0.000 1.226 29 A CA -0.544 51.514 52.037 0.034 0.000 0.853 29 A CB 0.774 19.787 19.000 0.020 0.000 1.146 29 A HN 0.711 nan 8.150 nan 0.000 0.518 30 K N 2.817 123.254 120.400 0.061 0.000 2.253 30 K HA 0.459 4.779 4.320 0.000 0.000 0.277 30 K C -1.041 175.597 176.600 0.063 0.000 1.053 30 K CA -0.383 55.946 56.287 0.071 0.000 0.892 30 K CB 0.808 33.367 32.500 0.098 0.000 1.102 30 K HN 0.426 nan 8.250 nan 0.000 0.469 31 V N 5.558 125.507 119.914 0.059 0.000 2.276 31 V HA 0.049 4.169 4.120 0.000 0.000 0.249 31 V C 0.795 176.928 176.094 0.066 0.000 1.160 31 V CA -0.219 62.117 62.300 0.061 0.000 1.042 31 V CB 0.565 32.423 31.823 0.059 0.000 1.224 31 V HN 0.823 nan 8.190 nan 0.000 0.496 32 E N 2.126 122.367 120.200 0.068 0.000 2.516 32 E HA -0.077 4.273 4.350 0.000 0.000 0.199 32 E C 2.019 178.660 176.600 0.069 0.000 1.069 32 E CA 0.907 57.347 56.400 0.065 0.000 0.876 32 E CB 0.195 29.938 29.700 0.071 0.000 0.843 32 E HN 0.851 nan 8.360 nan 0.000 0.530 33 S N 0.219 115.976 115.700 0.096 0.000 2.603 33 S HA 0.066 4.536 4.470 0.000 0.000 0.220 33 S C 1.202 175.901 174.600 0.165 0.000 0.967 33 S CA -0.069 58.220 58.200 0.147 0.000 0.920 33 S CB 0.087 63.389 63.200 0.169 0.000 0.773 33 S HN -0.029 nan 8.310 nan 0.000 0.529 34 R N 2.876 123.431 120.500 0.093 0.000 4.138 34 R HA 0.439 4.779 4.340 0.000 0.000 0.206 34 R C -0.625 175.653 176.300 -0.037 0.000 1.667 34 R CA 0.028 56.169 56.100 0.068 0.000 1.481 34 R CB -1.078 29.261 30.300 0.064 0.000 1.388 34 R HN 0.364 nan 8.270 nan 0.000 0.776 35 N N -0.007 118.595 118.700 -0.163 0.000 2.571 35 N HA 0.310 5.050 4.740 0.000 0.000 0.273 35 N C -1.976 173.154 175.510 -0.633 0.000 1.340 35 N CA -1.716 51.163 53.050 -0.286 0.000 0.789 35 N CB 2.541 40.913 38.487 -0.191 0.000 1.514 35 N HN -0.066 nan 8.380 nan 0.000 0.499 36 P HA -0.107 nan 4.420 nan 0.000 0.218 36 P C 0.570 177.132 177.300 -1.230 0.000 1.148 36 P CA 1.586 64.150 63.100 -0.894 0.000 0.822 36 P CB 0.263 31.487 31.700 -0.793 0.000 0.784 37 S N -2.394 112.665 115.700 -1.068 0.000 2.754 37 S HA 0.284 4.754 4.470 0.000 0.000 0.247 37 S C 0.126 174.528 174.600 -0.330 0.000 1.031 37 S CA -0.741 57.057 58.200 -0.670 0.000 1.014 37 S CB -1.060 61.943 63.200 -0.328 0.000 0.918 37 S HN -0.035 nan 8.310 nan 0.000 0.519 38 F N 1.377 121.248 119.950 -0.132 0.000 3.080 38 F HA -0.192 4.335 4.527 0.000 0.000 0.292 38 F C 0.582 176.371 175.800 -0.019 0.000 0.891 38 F CA 0.618 58.580 58.000 -0.064 0.000 1.086 38 F CB -2.580 36.386 39.000 -0.056 0.000 1.095 38 F HN 0.658 nan 8.300 nan 0.000 0.633 39 S N -2.874 112.849 115.700 0.038 0.000 2.643 39 S HA 0.614 5.084 4.470 0.000 0.000 0.270 39 S C 0.007 174.632 174.600 0.043 0.000 1.166 39 S CA -0.431 57.813 58.200 0.073 0.000 0.815 39 S CB 1.392 64.646 63.200 0.090 0.000 1.139 39 S HN 0.418 nan 8.310 nan 0.000 0.472 40 V N 1.607 121.561 119.914 0.067 0.000 2.720 40 V HA -0.060 4.060 4.120 0.000 0.000 0.256 40 V C 1.849 177.987 176.094 0.074 0.000 1.082 40 V CA 1.772 64.122 62.300 0.083 0.000 1.101 40 V CB -0.909 30.975 31.823 0.102 0.000 0.693 40 V HN 0.805 nan 8.190 nan 0.000 0.479 41 K N -0.449 119.980 120.400 0.049 0.000 2.362 41 K HA -0.069 4.251 4.320 0.000 0.000 0.200 41 K C 2.059 178.658 176.600 -0.001 0.000 1.046 41 K CA 1.394 57.694 56.287 0.020 0.000 0.952 41 K CB -1.271 31.239 32.500 0.016 0.000 0.753 41 K HN 0.610 nan 8.250 nan 0.000 0.466 42 C N 0.735 120.044 119.300 0.014 0.000 2.403 42 C HA -0.103 4.358 4.460 0.000 0.000 0.277 42 C C 2.664 177.633 174.990 -0.036 0.000 1.248 42 C CA 0.670 59.724 59.018 0.060 0.000 1.762 42 C CB -0.767 26.947 27.740 -0.044 0.000 2.014 42 C HN 0.500 nan 8.230 nan 0.000 0.486 43 R N 1.112 121.554 120.500 -0.097 0.000 2.081 43 R HA -0.083 4.258 4.340 0.000 0.000 0.235 43 R C 2.100 178.225 176.300 -0.291 0.000 1.131 43 R CA 1.847 57.828 56.100 -0.199 0.000 0.960 43 R CB -0.430 29.734 30.300 -0.227 0.000 0.856 43 R HN 0.750 nan 8.270 nan 0.000 0.436 44 I N -2.739 117.691 120.570 -0.234 0.000 2.716 44 I HA 0.140 4.310 4.170 0.000 0.000 0.259 44 I C 2.037 178.002 176.117 -0.253 0.000 1.172 44 I CA 1.260 62.419 61.300 -0.235 0.000 1.478 44 I CB -0.461 37.450 38.000 -0.149 0.000 1.104 44 I HN 0.000 nan 8.210 nan 0.000 0.439 45 G N 1.319 109.980 108.800 -0.232 0.000 2.421 45 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 45 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 45 G C 1.773 176.406 174.900 -0.445 0.000 1.171 45 G CA 1.008 45.946 45.100 -0.271 0.000 0.775 45 G HN 0.566 nan 8.290 nan 0.000 0.543 46 A N 1.110 123.578 122.820 -0.586 0.000 1.841 46 A HA -0.088 4.232 4.320 0.000 0.000 0.214 46 A C 2.208 178.992 177.584 -1.332 0.000 1.195 46 A CA 2.087 53.472 52.037 -1.085 0.000 0.611 46 A CB -0.689 17.578 19.000 -1.221 0.000 0.835 46 A HN 0.407 nan 8.150 nan 0.000 0.443 47 N N -0.680 117.488 118.700 -0.886 0.000 2.166 47 N HA -0.082 4.658 4.740 0.000 0.000 0.186 47 N C 1.754 177.135 175.510 -0.214 0.000 1.019 47 N CA 1.699 54.491 53.050 -0.430 0.000 0.856 47 N CB -0.316 38.050 38.487 -0.201 0.000 0.993 47 N HN 0.510 nan 8.380 nan 0.000 0.426 48 M N -0.664 118.794 119.600 -0.237 0.000 2.229 48 M HA -0.073 4.408 4.480 0.000 0.000 0.264 48 M C 1.703 177.925 176.300 -0.131 0.000 1.063 48 M CA 1.058 56.272 55.300 -0.143 0.000 1.114 48 M CB -0.121 32.395 32.600 -0.139 0.000 1.387 48 M HN 0.197 nan 8.290 nan 0.000 0.420 49 I N -1.211 119.236 120.570 -0.205 0.000 2.333 49 I HA -0.227 3.943 4.170 0.000 0.000 0.246 49 I C 2.020 178.154 176.117 0.028 0.000 1.106 49 I CA 0.802 62.012 61.300 -0.151 0.000 1.411 49 I CB -0.232 37.649 38.000 -0.199 0.000 1.082 49 I HN 0.394 nan 8.210 nan 0.000 0.420 50 W N 1.186 122.461 121.300 -0.043 0.000 2.363 50 W HA -0.199 4.462 4.660 0.000 0.000 0.296 50 W C 2.272 178.776 176.519 -0.024 0.000 1.212 50 W CA 1.259 58.593 57.345 -0.018 0.000 1.260 50 W CB -1.286 28.166 29.460 -0.013 0.000 1.131 50 W HN 0.288 nan 8.180 nan 0.000 0.530 51 D N -0.225 120.284 120.400 0.182 0.000 2.117 51 D HA -0.112 4.528 4.640 0.000 0.000 0.198 51 D C 2.218 178.549 176.300 0.051 0.000 0.982 51 D CA 2.045 56.103 54.000 0.097 0.000 0.828 51 D CB -0.234 40.597 40.800 0.052 0.000 0.967 51 D HN -0.091 nan 8.370 nan 0.000 0.464 52 A N 0.184 123.014 122.820 0.017 0.000 1.969 52 A HA -0.149 4.171 4.320 0.000 0.000 0.218 52 A C 2.053 179.637 177.584 -0.000 0.000 1.169 52 A CA 1.435 53.463 52.037 -0.015 0.000 0.635 52 A CB -0.554 18.404 19.000 -0.070 0.000 0.810 52 A HN 0.341 nan 8.150 nan 0.000 0.445 53 E N 0.028 120.249 120.200 0.035 0.000 2.047 53 E HA -0.173 4.177 4.350 0.000 0.000 0.191 53 E C 1.961 178.593 176.600 0.053 0.000 0.987 53 E CA 1.344 57.781 56.400 0.062 0.000 0.799 53 E CB -0.171 29.606 29.700 0.129 0.000 0.752 53 E HN 0.580 nan 8.360 nan 0.000 0.449 54 K N 0.598 121.033 120.400 0.058 0.000 2.147 54 K HA -0.083 4.237 4.320 0.000 0.000 0.205 54 K C 1.976 178.593 176.600 0.027 0.000 1.049 54 K CA 0.852 57.163 56.287 0.040 0.000 0.936 54 K CB -0.033 32.493 32.500 0.044 0.000 0.722 54 K HN -0.018 nan 8.250 nan 0.000 0.446 55 R N -0.346 120.168 120.500 0.025 0.000 2.310 55 R HA 0.024 4.364 4.340 0.000 0.000 0.202 55 R C 0.960 177.267 176.300 0.012 0.000 0.933 55 R CA 0.536 56.646 56.100 0.016 0.000 1.054 55 R CB 0.347 30.655 30.300 0.013 0.000 0.985 55 R HN 0.403 nan 8.270 nan 0.000 0.489 56 G N 0.824 109.633 108.800 0.015 0.000 2.162 56 G HA2 -0.317 3.644 3.960 0.000 0.000 0.260 56 G HA3 -0.317 3.644 3.960 0.000 0.000 0.260 56 G C 0.828 175.732 174.900 0.006 0.000 0.976 56 G CA 0.601 45.710 45.100 0.014 0.000 0.655 56 G HN 0.334 nan 8.290 nan 0.000 0.533 57 V N -2.520 117.393 119.914 -0.002 0.000 3.406 57 V HA 0.663 4.783 4.120 0.000 0.000 0.263 57 V C 0.897 176.974 176.094 -0.029 0.000 1.172 57 V CA 1.135 63.428 62.300 -0.012 0.000 1.140 57 V CB 0.376 32.191 31.823 -0.012 0.000 0.784 57 V HN 0.778 nan 8.190 nan 0.000 0.467 58 L N 2.910 124.110 121.223 -0.039 0.000 2.325 58 L HA 0.741 5.081 4.340 0.000 0.000 0.281 58 L C -0.539 176.330 176.870 -0.001 0.000 1.004 58 L CA -0.676 54.111 54.840 -0.088 0.000 0.823 58 L CB 1.187 43.118 42.059 -0.213 0.000 1.236 58 L HN 0.571 nan 8.230 nan 0.000 0.415 59 K N 3.468 123.900 120.400 0.054 0.000 2.578 59 K HA 0.653 4.974 4.320 0.000 0.000 0.287 59 K C -3.002 173.719 176.600 0.201 0.000 1.010 59 K CA -2.041 54.337 56.287 0.151 0.000 0.889 59 K CB 0.703 33.249 32.500 0.077 0.000 1.514 59 K HN 0.160 nan 8.250 nan 0.000 0.424 60 P HA -0.006 nan 4.420 nan 0.000 0.262 60 P C 0.553 177.898 177.300 0.075 0.000 1.182 60 P CA 1.743 64.914 63.100 0.119 0.000 0.761 60 P CB 0.387 32.114 31.700 0.045 0.000 0.795 61 G N 1.268 110.109 108.800 0.068 0.000 2.349 61 G HA2 -0.203 3.757 3.960 0.000 0.000 0.213 61 G HA3 -0.203 3.757 3.960 0.000 0.000 0.213 61 G C -0.026 174.866 174.900 -0.012 0.000 1.044 61 G CA -0.213 44.895 45.100 0.014 0.000 0.633 61 G HN 0.536 nan 8.290 nan 0.000 0.506 62 V N 2.670 122.592 119.914 0.013 0.000 2.488 62 V HA 0.482 4.602 4.120 0.000 0.000 0.277 62 V C 0.398 176.493 176.094 0.003 0.000 1.046 62 V CA -0.147 62.134 62.300 -0.032 0.000 0.986 62 V CB 1.372 33.176 31.823 -0.033 0.000 0.989 62 V HN 0.436 nan 8.190 nan 0.000 0.475 63 E N 4.271 124.462 120.200 -0.016 0.000 2.222 63 E HA 0.606 4.956 4.350 0.000 0.000 0.272 63 E C -1.079 175.596 176.600 0.125 0.000 0.982 63 E CA -0.792 55.661 56.400 0.088 0.000 0.842 63 E CB 2.158 31.956 29.700 0.163 0.000 1.144 63 E HN 0.464 nan 8.360 nan 0.000 0.397 64 L N 1.534 122.811 121.223 0.090 0.000 2.343 64 L HA 0.599 4.939 4.340 0.000 0.000 0.275 64 L C -0.436 176.472 176.870 0.064 0.000 1.056 64 L CA -0.888 53.978 54.840 0.043 0.000 0.804 64 L CB 1.545 43.587 42.059 -0.029 0.000 1.203 64 L HN 0.239 nan 8.230 nan 0.000 0.440 65 V N 1.829 121.761 119.914 0.030 0.000 2.808 65 V HA 0.717 4.838 4.120 0.000 0.000 0.308 65 V C -1.592 174.495 176.094 -0.012 0.000 1.099 65 V CA -0.087 62.208 62.300 -0.009 0.000 0.920 65 V CB 2.236 34.016 31.823 -0.073 0.000 1.014 65 V HN 0.894 nan 8.190 nan 0.000 0.425 66 E N 6.940 127.133 120.200 -0.012 0.000 2.352 66 E HA 0.626 4.976 4.350 0.000 0.000 0.280 66 E C -3.106 173.502 176.600 0.013 0.000 0.930 66 E CA -1.571 54.831 56.400 0.003 0.000 0.765 66 E CB 3.330 33.029 29.700 -0.001 0.000 1.219 66 E HN 0.533 nan 8.360 nan 0.000 0.434 67 P HA 0.259 nan 4.420 nan 0.000 0.273 67 P C -1.038 176.306 177.300 0.074 0.000 1.531 67 P CA -0.242 62.884 63.100 0.044 0.000 1.027 67 P CB 0.841 32.568 31.700 0.047 0.000 1.387 68 T N 2.370 116.958 114.554 0.056 0.000 3.033 68 T HA 0.247 4.597 4.350 0.000 0.000 0.362 68 T C -0.225 174.503 174.700 0.046 0.000 1.723 68 T CA -0.583 61.557 62.100 0.067 0.000 1.110 68 T CB 0.575 69.480 68.868 0.062 0.000 1.515 68 T HN 0.425 nan 8.240 nan 0.000 0.484 69 N N 1.215 119.946 118.700 0.051 0.000 2.118 69 N HA 0.213 4.953 4.740 0.000 0.000 0.226 69 N C 0.908 176.443 175.510 0.041 0.000 1.305 69 N CA -0.120 52.953 53.050 0.039 0.000 0.890 69 N CB 0.700 39.208 38.487 0.035 0.000 1.118 69 N HN 0.657 nan 8.380 nan 0.000 0.511 70 G N 1.549 110.381 108.800 0.054 0.000 2.580 70 G HA2 0.030 3.991 3.960 0.000 0.000 0.225 70 G HA3 0.030 3.991 3.960 0.000 0.000 0.225 70 G C 0.843 175.772 174.900 0.049 0.000 1.521 70 G CA -0.168 44.968 45.100 0.061 0.000 1.068 70 G HN 0.051 nan 8.290 nan 0.000 0.564 71 N N -0.365 118.371 118.700 0.060 0.000 2.289 71 N HA -0.096 4.645 4.740 0.000 0.000 0.184 71 N C 2.299 177.831 175.510 0.036 0.000 1.016 71 N CA 1.472 54.555 53.050 0.054 0.000 0.872 71 N CB -0.382 38.149 38.487 0.074 0.000 0.973 71 N HN 0.359 nan 8.380 nan 0.000 0.433 72 T N -0.187 114.375 114.554 0.015 0.000 2.821 72 T HA -0.038 4.312 4.350 0.000 0.000 0.267 72 T C 1.904 176.602 174.700 -0.005 0.000 1.046 72 T CA 1.257 63.349 62.100 -0.014 0.000 1.139 72 T CB -0.460 68.376 68.868 -0.055 0.000 0.871 72 T HN 0.363 nan 8.240 nan 0.000 0.454 73 G N 1.292 110.099 108.800 0.013 0.000 2.402 73 G HA2 -0.110 3.850 3.960 0.000 0.000 0.216 73 G HA3 -0.110 3.850 3.960 0.000 0.000 0.216 73 G C 1.510 176.427 174.900 0.028 0.000 1.162 73 G CA 0.382 45.491 45.100 0.015 0.000 0.777 73 G HN 0.479 nan 8.290 nan 0.000 0.539 74 I N 1.324 121.922 120.570 0.046 0.000 2.226 74 I HA -0.147 4.023 4.170 0.000 0.000 0.245 74 I C 3.255 179.455 176.117 0.137 0.000 1.100 74 I CA 0.943 62.291 61.300 0.078 0.000 1.374 74 I CB -0.138 37.905 38.000 0.072 0.000 1.057 74 I HN 0.242 nan 8.210 nan 0.000 0.413 75 A N 0.835 123.726 122.820 0.120 0.000 1.898 75 A HA -0.126 4.195 4.320 0.000 0.000 0.216 75 A C 2.290 179.844 177.584 -0.051 0.000 1.181 75 A CA 1.273 53.416 52.037 0.177 0.000 0.620 75 A CB -0.786 18.268 19.000 0.089 0.000 0.819 75 A HN 0.361 nan 8.150 nan 0.000 0.442 76 L N -0.790 120.387 121.223 -0.077 0.000 2.083 76 L HA -0.187 4.153 4.340 0.000 0.000 0.209 76 L C 3.096 179.891 176.870 -0.125 0.000 1.083 76 L CA 0.983 55.740 54.840 -0.139 0.000 0.752 76 L CB -0.545 41.464 42.059 -0.084 0.000 0.899 76 L HN 0.451 nan 8.230 nan 0.000 0.433 77 A N 0.216 123.014 122.820 -0.036 0.000 1.902 77 A HA -0.269 4.051 4.320 0.000 0.000 0.217 77 A C 2.191 179.780 177.584 0.009 0.000 1.181 77 A CA 1.887 53.926 52.037 0.004 0.000 0.623 77 A CB -0.914 18.113 19.000 0.046 0.000 0.818 77 A HN 0.595 nan 8.150 nan 0.000 0.443 78 Y N -0.451 119.843 120.300 -0.010 0.000 2.242 78 Y HA -0.026 4.524 4.550 0.000 0.000 0.291 78 Y C 1.877 177.775 175.900 -0.004 0.000 1.137 78 Y CA 1.255 59.349 58.100 -0.010 0.000 1.181 78 Y CB -0.861 37.579 38.460 -0.033 0.000 0.989 78 Y HN -0.015 nan 8.280 nan 0.000 0.527 79 V N 1.379 120.708 119.914 -0.975 0.000 2.427 79 V HA -0.236 3.884 4.120 0.000 0.000 0.248 79 V C 2.863 178.841 176.094 -0.193 0.000 1.051 79 V CA 1.736 63.621 62.300 -0.693 0.000 1.048 79 V CB -1.420 29.982 31.823 -0.701 0.000 0.666 79 V HN 0.638 nan 8.190 nan 0.000 0.456 80 A N 0.034 122.792 122.820 -0.104 0.000 1.930 80 A HA -0.052 4.268 4.320 0.000 0.000 0.217 80 A C 2.408 180.018 177.584 0.044 0.000 1.175 80 A CA 1.901 53.983 52.037 0.075 0.000 0.627 80 A CB -0.666 18.378 19.000 0.072 0.000 0.815 80 A HN 0.544 nan 8.150 nan 0.000 0.443 81 A N -0.167 122.661 122.820 0.014 0.000 1.898 81 A HA 0.215 4.535 4.320 0.000 0.000 0.216 81 A C 2.468 180.062 177.584 0.018 0.000 1.181 81 A CA 1.889 53.940 52.037 0.024 0.000 0.620 81 A CB -0.904 18.127 19.000 0.051 0.000 0.819 81 A HN 0.997 nan 8.150 nan 0.000 0.442 82 A N -0.349 122.487 122.820 0.027 0.000 1.930 82 A HA -0.077 4.243 4.320 0.000 0.000 0.217 82 A C 2.099 179.691 177.584 0.014 0.000 1.175 82 A CA 1.348 53.414 52.037 0.048 0.000 0.627 82 A CB -0.267 18.791 19.000 0.096 0.000 0.815 82 A HN 0.514 nan 8.150 nan 0.000 0.443 83 R N -1.521 118.971 120.500 -0.014 0.000 2.393 83 R HA 0.299 4.639 4.340 0.000 0.000 0.244 83 R C 0.806 176.888 176.300 -0.363 0.000 0.920 83 R CA 0.431 56.476 56.100 -0.091 0.000 1.076 83 R CB 0.241 30.579 30.300 0.063 0.000 1.119 83 R HN 0.608 nan 8.270 nan 0.000 0.524 84 G N 0.979 109.619 108.800 -0.266 0.000 2.212 84 G HA2 -0.290 3.670 3.960 0.000 0.000 0.255 84 G HA3 -0.290 3.670 3.960 0.000 0.000 0.255 84 G C -0.560 174.089 174.900 -0.417 0.000 1.062 84 G CA -0.088 44.825 45.100 -0.313 0.000 0.815 84 G HN 0.245 nan 8.290 nan 0.000 0.497 85 Y N -0.374 119.926 120.300 0.001 0.000 2.528 85 Y HA 0.644 5.194 4.550 0.000 0.000 0.335 85 Y C 0.839 176.742 175.900 0.005 0.000 1.093 85 Y CA -1.186 56.914 58.100 0.001 0.000 1.134 85 Y CB 1.173 39.630 38.460 -0.004 0.000 1.253 85 Y HN -0.022 nan 8.280 nan 0.000 0.478 86 K N 2.173 122.691 120.400 0.196 0.000 2.174 86 K HA 0.530 4.850 4.320 0.000 0.000 0.275 86 K C -1.357 175.316 176.600 0.120 0.000 1.015 86 K CA -0.769 55.591 56.287 0.122 0.000 0.933 86 K CB 1.783 34.345 32.500 0.103 0.000 1.025 86 K HN 0.527 nan 8.250 nan 0.000 0.463 87 L N 0.660 121.936 121.223 0.088 0.000 2.408 87 L HA 0.405 4.746 4.340 0.000 0.000 0.268 87 L C -1.063 175.839 176.870 0.053 0.000 0.986 87 L CA 0.003 54.882 54.840 0.065 0.000 0.820 87 L CB 2.440 44.524 42.059 0.041 0.000 1.303 87 L HN 0.490 nan 8.230 nan 0.000 0.411 88 T N 5.859 120.438 114.554 0.042 0.000 2.807 88 T HA 0.650 5.001 4.350 0.000 0.000 0.279 88 T C -0.694 174.004 174.700 -0.003 0.000 0.993 88 T CA -0.284 61.825 62.100 0.016 0.000 0.970 88 T CB 0.960 69.823 68.868 -0.009 0.000 0.950 88 T HN 0.478 nan 8.240 nan 0.000 0.441 89 L N 3.603 124.826 121.223 -0.001 0.000 2.341 89 L HA 0.602 4.942 4.340 0.000 0.000 0.278 89 L C 0.602 177.469 176.870 -0.005 0.000 1.005 89 L CA -0.963 53.876 54.840 -0.001 0.000 0.818 89 L CB 1.988 44.052 42.059 0.009 0.000 1.259 89 L HN 0.691 nan 8.230 nan 0.000 0.418 90 T N 1.531 116.082 114.554 -0.006 0.000 2.859 90 T HA 0.837 5.188 4.350 0.000 0.000 0.281 90 T C -0.388 174.317 174.700 0.008 0.000 1.005 90 T CA -0.726 61.370 62.100 -0.007 0.000 1.025 90 T CB 1.753 70.610 68.868 -0.018 0.000 0.977 90 T HN 0.668 nan 8.240 nan 0.000 0.458 91 M N 0.194 119.798 119.600 0.008 0.000 2.732 91 M HA 0.577 5.057 4.480 0.000 0.000 0.272 91 M C -3.392 172.914 176.300 0.011 0.000 1.203 91 M CA -2.289 53.020 55.300 0.016 0.000 0.841 91 M CB 1.344 33.956 32.600 0.020 0.000 1.685 91 M HN 0.196 nan 8.290 nan 0.000 0.492 92 P HA 0.077 nan 4.420 nan 0.000 0.268 92 P C -0.125 177.180 177.300 0.009 0.000 1.205 92 P CA 0.135 63.241 63.100 0.010 0.000 0.771 92 P CB 0.408 32.116 31.700 0.013 0.000 0.858 93 E N 0.764 120.968 120.200 0.006 0.000 2.463 93 E HA -0.152 4.198 4.350 0.000 0.000 0.201 93 E C 0.738 177.342 176.600 0.006 0.000 1.045 93 E CA 1.223 57.626 56.400 0.005 0.000 0.872 93 E CB -0.799 28.903 29.700 0.003 0.000 0.797 93 E HN 0.443 nan 8.360 nan 0.000 0.538 94 T N -1.417 113.141 114.554 0.008 0.000 3.085 94 T HA 0.010 4.360 4.350 0.000 0.000 0.263 94 T C 0.804 175.510 174.700 0.011 0.000 1.127 94 T CA -0.178 61.928 62.100 0.008 0.000 1.103 94 T CB -0.180 68.693 68.868 0.008 0.000 0.921 94 T HN 0.036 nan 8.240 nan 0.000 0.510 95 M N 3.602 123.209 119.600 0.012 0.000 2.248 95 M HA 0.184 4.664 4.480 0.000 0.000 0.343 95 M C 0.640 176.947 176.300 0.011 0.000 1.243 95 M CA -0.553 54.755 55.300 0.014 0.000 1.025 95 M CB 0.094 32.703 32.600 0.015 0.000 1.759 95 M HN 0.291 nan 8.290 nan 0.000 0.452 96 S N 3.588 119.294 115.700 0.011 0.000 2.561 96 S HA -0.055 4.415 4.470 0.000 0.000 0.294 96 S C 1.191 175.792 174.600 0.002 0.000 1.294 96 S CA -0.215 57.989 58.200 0.007 0.000 1.055 96 S CB 0.016 63.219 63.200 0.005 0.000 0.819 96 S HN 0.737 nan 8.310 nan 0.000 0.503 97 I N 3.673 124.242 120.570 -0.001 0.000 2.676 97 I HA -0.017 4.153 4.170 0.000 0.000 0.259 97 I C 1.984 178.096 176.117 -0.008 0.000 1.194 97 I CA 1.298 62.596 61.300 -0.003 0.000 1.473 97 I CB -0.480 37.518 38.000 -0.003 0.000 1.096 97 I HN 0.738 nan 8.210 nan 0.000 0.443 98 E N 0.401 120.593 120.200 -0.013 0.000 2.031 98 E HA -0.282 4.068 4.350 0.000 0.000 0.193 98 E C 2.297 178.884 176.600 -0.022 0.000 0.994 98 E CA 1.136 57.522 56.400 -0.023 0.000 0.800 98 E CB -0.627 29.053 29.700 -0.034 0.000 0.752 98 E HN 0.338 nan 8.360 nan 0.000 0.447 99 R N 1.443 121.932 120.500 -0.019 0.000 2.091 99 R HA -0.063 4.277 4.340 0.000 0.000 0.238 99 R C 2.312 178.610 176.300 -0.003 0.000 1.136 99 R CA 1.468 57.560 56.100 -0.014 0.000 0.959 99 R CB -0.214 30.082 30.300 -0.007 0.000 0.856 99 R HN 0.050 nan 8.270 nan 0.000 0.437 100 R N -0.097 120.403 120.500 -0.000 0.000 2.092 100 R HA -0.048 4.292 4.340 0.000 0.000 0.231 100 R C 2.177 178.480 176.300 0.004 0.000 1.119 100 R CA 1.668 57.770 56.100 0.004 0.000 0.970 100 R CB -0.117 30.185 30.300 0.004 0.000 0.864 100 R HN 0.198 nan 8.270 nan 0.000 0.440 101 K N 0.337 120.737 120.400 -0.000 0.000 2.057 101 K HA -0.146 4.175 4.320 0.000 0.000 0.207 101 K C 2.001 178.603 176.600 0.004 0.000 1.049 101 K CA 0.979 57.266 56.287 0.000 0.000 0.931 101 K CB -0.184 32.313 32.500 -0.006 0.000 0.714 101 K HN 0.009 nan 8.250 nan 0.000 0.440 102 L N 1.440 122.664 121.223 0.001 0.000 2.017 102 L HA -0.158 4.183 4.340 0.000 0.000 0.208 102 L C 1.919 178.802 176.870 0.022 0.000 1.073 102 L CA 1.566 56.410 54.840 0.008 0.000 0.745 102 L CB -0.347 41.712 42.059 -0.000 0.000 0.894 102 L HN 0.134 nan 8.230 nan 0.000 0.432 103 L N -0.809 120.426 121.223 0.020 0.000 2.083 103 L HA -0.215 4.125 4.340 0.000 0.000 0.209 103 L C 2.557 179.443 176.870 0.027 0.000 1.083 103 L CA 1.325 56.181 54.840 0.027 0.000 0.752 103 L CB -0.582 41.490 42.059 0.022 0.000 0.899 103 L HN 0.231 nan 8.230 nan 0.000 0.433 104 K N 0.657 121.070 120.400 0.021 0.000 2.057 104 K HA -0.073 4.247 4.320 0.000 0.000 0.206 104 K C 2.049 178.663 176.600 0.023 0.000 1.050 104 K CA 1.426 57.725 56.287 0.020 0.000 0.935 104 K CB -0.345 32.164 32.500 0.015 0.000 0.715 104 K HN 0.193 nan 8.250 nan 0.000 0.439 105 A N 0.427 123.260 122.820 0.023 0.000 1.978 105 A HA -0.079 4.241 4.320 0.000 0.000 0.220 105 A C 1.898 179.503 177.584 0.035 0.000 1.170 105 A CA 1.354 53.406 52.037 0.025 0.000 0.636 105 A CB -0.593 18.420 19.000 0.022 0.000 0.810 105 A HN 0.323 nan 8.150 nan 0.000 0.448 106 L N -1.000 120.249 121.223 0.043 0.000 2.627 106 L HA 0.169 4.510 4.340 0.000 0.000 0.233 106 L C 1.597 178.495 176.870 0.047 0.000 1.144 106 L CA 0.478 55.352 54.840 0.056 0.000 0.892 106 L CB -0.280 41.823 42.059 0.074 0.000 1.039 106 L HN 0.590 nan 8.230 nan 0.000 0.442 107 G N -0.070 108.753 108.800 0.037 0.000 2.143 107 G HA2 -0.271 3.690 3.960 0.000 0.000 0.249 107 G HA3 -0.271 3.690 3.960 0.000 0.000 0.249 107 G C 0.358 175.279 174.900 0.034 0.000 0.981 107 G CA 0.060 45.180 45.100 0.034 0.000 0.665 107 G HN 0.504 nan 8.290 nan 0.000 0.528 108 A N -0.136 122.704 122.820 0.033 0.000 2.340 108 A HA 0.628 4.948 4.320 0.000 0.000 0.268 108 A C 0.406 178.007 177.584 0.028 0.000 1.100 108 A CA -0.361 51.695 52.037 0.031 0.000 0.803 108 A CB 0.352 19.369 19.000 0.028 0.000 1.043 108 A HN 0.325 nan 8.150 nan 0.000 0.488 109 N N 1.577 120.294 118.700 0.030 0.000 2.419 109 N HA 0.340 5.080 4.740 0.000 0.000 0.264 109 N C -1.034 174.485 175.510 0.016 0.000 1.031 109 N CA 0.067 53.132 53.050 0.025 0.000 0.951 109 N CB 1.153 39.660 38.487 0.033 0.000 1.101 109 N HN 0.525 nan 8.380 nan 0.000 0.488 110 L N 2.082 123.313 121.223 0.012 0.000 2.272 110 L HA 0.429 4.769 4.340 0.000 0.000 0.289 110 L C -0.098 176.773 176.870 0.002 0.000 1.032 110 L CA -0.876 53.968 54.840 0.007 0.000 0.810 110 L CB 1.341 43.406 42.059 0.009 0.000 1.205 110 L HN 0.039 nan 8.230 nan 0.000 0.422 111 V N 5.505 125.416 119.914 -0.005 0.000 2.313 111 V HA 0.329 4.450 4.120 0.000 0.000 0.278 111 V C 0.266 176.355 176.094 -0.008 0.000 1.017 111 V CA -0.354 61.939 62.300 -0.011 0.000 0.823 111 V CB 1.543 33.350 31.823 -0.026 0.000 1.010 111 V HN 0.534 nan 8.190 nan 0.000 0.443 112 L N 5.595 126.815 121.223 -0.004 0.000 2.305 112 L HA 0.546 4.886 4.340 0.000 0.000 0.281 112 L C 0.790 177.657 176.870 -0.004 0.000 1.085 112 L CA -0.096 54.743 54.840 -0.001 0.000 0.813 112 L CB 1.453 43.513 42.059 0.001 0.000 1.157 112 L HN 0.715 nan 8.230 nan 0.000 0.436 113 T N -1.407 113.145 114.554 -0.003 0.000 2.948 113 T HA 0.293 4.644 4.350 0.000 0.000 0.285 113 T C 0.057 174.756 174.700 -0.002 0.000 1.019 113 T CA -1.014 61.084 62.100 -0.005 0.000 1.013 113 T CB 1.636 70.500 68.868 -0.006 0.000 1.117 113 T HN 0.371 nan 8.240 nan 0.000 0.533 114 E N 0.724 120.922 120.200 -0.003 0.000 2.729 114 E HA -0.005 4.345 4.350 0.000 0.000 0.246 114 E C 1.544 178.143 176.600 -0.000 0.000 0.984 114 E CA 0.565 56.964 56.400 -0.002 0.000 0.951 114 E CB 0.465 30.163 29.700 -0.004 0.000 0.914 114 E HN 0.911 nan 8.360 nan 0.000 0.509 115 G N 4.235 113.035 108.800 0.001 0.000 2.491 115 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 115 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 115 G C 1.439 176.340 174.900 0.002 0.000 1.180 115 G CA 1.058 46.159 45.100 0.002 0.000 0.774 115 G HN 0.618 nan 8.290 nan 0.000 0.562 116 A N 0.583 123.403 122.820 0.000 0.000 2.024 116 A HA -0.059 4.261 4.320 0.000 0.000 0.220 116 A C 2.244 179.827 177.584 -0.001 0.000 1.164 116 A CA 1.958 53.994 52.037 -0.001 0.000 0.643 116 A CB -0.310 18.690 19.000 -0.001 0.000 0.806 116 A HN 0.449 nan 8.150 nan 0.000 0.451 117 K N -0.790 119.608 120.400 -0.002 0.000 2.486 117 K HA 0.234 4.555 4.320 0.000 0.000 0.194 117 K C 1.311 177.910 176.600 -0.002 0.000 1.033 117 K CA 0.268 56.553 56.287 -0.004 0.000 1.004 117 K CB -0.346 32.151 32.500 -0.006 0.000 0.798 117 K HN 0.602 nan 8.250 nan 0.000 0.495 118 G N 1.984 110.785 108.800 0.002 0.000 2.591 118 G HA2 -0.359 3.601 3.960 0.000 0.000 0.278 118 G HA3 -0.359 3.601 3.960 0.000 0.000 0.278 118 G C 0.693 175.598 174.900 0.009 0.000 1.293 118 G CA 0.143 45.246 45.100 0.006 0.000 0.930 118 G HN 0.031 nan 8.290 nan 0.000 0.562 119 M N -0.533 119.076 119.600 0.016 0.000 2.149 119 M HA -0.084 4.396 4.480 0.000 0.000 0.261 119 M C 2.578 178.883 176.300 0.008 0.000 1.064 119 M CA 2.503 57.817 55.300 0.023 0.000 1.102 119 M CB -1.090 31.534 32.600 0.041 0.000 1.369 119 M HN 0.565 nan 8.290 nan 0.000 0.408 120 K N -0.338 120.058 120.400 -0.007 0.000 2.103 120 K HA -0.061 4.259 4.320 0.000 0.000 0.207 120 K C 1.984 178.574 176.600 -0.018 0.000 1.048 120 K CA 1.469 57.742 56.287 -0.023 0.000 0.930 120 K CB -1.248 31.234 32.500 -0.030 0.000 0.716 120 K HN 0.488 nan 8.250 nan 0.000 0.444 121 G N 0.443 109.237 108.800 -0.011 0.000 2.402 121 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 121 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 121 G C 1.657 176.552 174.900 -0.009 0.000 1.162 121 G CA 0.879 45.972 45.100 -0.011 0.000 0.777 121 G HN 0.366 nan 8.290 nan 0.000 0.539 122 A N 0.878 123.697 122.820 -0.002 0.000 1.902 122 A HA 0.054 4.375 4.320 0.000 0.000 0.217 122 A C 2.384 179.967 177.584 -0.003 0.000 1.181 122 A CA 1.239 53.277 52.037 0.001 0.000 0.623 122 A CB -0.368 18.641 19.000 0.015 0.000 0.818 122 A HN 0.365 nan 8.150 nan 0.000 0.443 123 I N -0.711 119.859 120.570 -0.000 0.000 2.286 123 I HA -0.282 3.888 4.170 0.000 0.000 0.248 123 I C 2.756 178.862 176.117 -0.019 0.000 1.115 123 I CA 1.756 63.053 61.300 -0.004 0.000 1.392 123 I CB -0.298 37.694 38.000 -0.014 0.000 1.065 123 I HN 0.444 nan 8.210 nan 0.000 0.418 124 Q N 1.777 121.563 119.800 -0.023 0.000 2.020 124 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 124 Q C 2.097 178.079 176.000 -0.030 0.000 0.982 124 Q CA 1.961 57.748 55.803 -0.026 0.000 0.838 124 Q CB -0.213 28.510 28.738 -0.024 0.000 0.899 124 Q HN 0.121 nan 8.270 nan 0.000 0.423 125 K N 0.167 120.550 120.400 -0.030 0.000 2.063 125 K HA -0.057 4.263 4.320 0.000 0.000 0.208 125 K C 1.795 178.360 176.600 -0.058 0.000 1.048 125 K CA 1.737 58.001 56.287 -0.040 0.000 0.928 125 K CB -0.939 31.540 32.500 -0.035 0.000 0.713 125 K HN 0.285 nan 8.250 nan 0.000 0.442 126 A N 0.852 123.641 122.820 -0.051 0.000 1.940 126 A HA -0.181 4.139 4.320 0.000 0.000 0.219 126 A C 1.978 179.519 177.584 -0.071 0.000 1.176 126 A CA 1.898 53.895 52.037 -0.067 0.000 0.631 126 A CB -0.505 18.473 19.000 -0.037 0.000 0.814 126 A HN 0.553 nan 8.150 nan 0.000 0.446 127 E N -0.493 119.679 120.200 -0.047 0.000 2.152 127 E HA -0.156 4.194 4.350 0.000 0.000 0.192 127 E C 1.966 178.542 176.600 -0.041 0.000 0.983 127 E CA 1.034 57.412 56.400 -0.037 0.000 0.818 127 E CB -0.139 29.545 29.700 -0.026 0.000 0.758 127 E HN 0.739 nan 8.360 nan 0.000 0.467 128 E N 0.901 121.073 120.200 -0.047 0.000 2.031 128 E HA -0.177 4.174 4.350 0.000 0.000 0.193 128 E C 2.161 178.723 176.600 -0.063 0.000 0.994 128 E CA 0.868 57.243 56.400 -0.042 0.000 0.800 128 E CB -0.086 29.590 29.700 -0.039 0.000 0.752 128 E HN 0.225 nan 8.360 nan 0.000 0.447 129 I N 0.572 121.070 120.570 -0.120 0.000 2.151 129 I HA -0.276 3.894 4.170 0.000 0.000 0.243 129 I C 2.591 178.560 176.117 -0.245 0.000 1.080 129 I CA 0.914 62.073 61.300 -0.236 0.000 1.339 129 I CB -0.299 37.478 38.000 -0.371 0.000 1.039 129 I HN 0.071 nan 8.210 nan 0.000 0.409 130 V N 0.767 120.586 119.914 -0.158 0.000 2.427 130 V HA -0.213 3.907 4.120 0.000 0.000 0.248 130 V C 2.537 178.678 176.094 0.078 0.000 1.051 130 V CA 1.971 64.270 62.300 -0.001 0.000 1.048 130 V CB -0.262 31.570 31.823 0.014 0.000 0.666 130 V HN 0.437 nan 8.190 nan 0.000 0.456 131 A N -0.610 122.227 122.820 0.028 0.000 2.015 131 A HA -0.138 4.183 4.320 0.000 0.000 0.219 131 A C 2.360 179.978 177.584 0.056 0.000 1.163 131 A CA 1.908 53.967 52.037 0.037 0.000 0.646 131 A CB -0.694 18.314 19.000 0.013 0.000 0.806 131 A HN 0.608 nan 8.150 nan 0.000 0.448 132 S N -0.751 114.988 115.700 0.065 0.000 2.440 132 S HA -0.078 4.392 4.470 0.000 0.000 0.238 132 S C 0.510 175.187 174.600 0.128 0.000 1.010 132 S CA 1.359 59.611 58.200 0.087 0.000 0.972 132 S CB -0.084 63.170 63.200 0.090 0.000 0.774 132 S HN 0.679 nan 8.310 nan 0.000 0.501 133 D N -0.847 119.661 120.400 0.180 0.000 2.926 133 D HA 0.099 4.739 4.640 0.000 0.000 0.234 133 D C -2.537 173.840 176.300 0.130 0.000 1.434 133 D CA -0.929 53.148 54.000 0.128 0.000 0.951 133 D CB 0.547 41.407 40.800 0.100 0.000 1.500 133 D HN -0.035 nan 8.370 nan 0.000 0.558 134 P HA -0.148 nan 4.420 nan 0.000 0.229 134 P C 0.791 178.112 177.300 0.034 0.000 1.150 134 P CA 0.953 64.098 63.100 0.075 0.000 0.765 134 P CB 0.591 32.321 31.700 0.050 0.000 0.783 135 Q N -0.529 119.270 119.800 -0.001 0.000 2.391 135 Q HA 0.079 4.419 4.340 0.000 0.000 0.211 135 Q C 2.194 178.149 176.000 -0.075 0.000 0.908 135 Q CA 0.808 56.595 55.803 -0.027 0.000 0.920 135 Q CB -0.224 28.498 28.738 -0.028 0.000 1.056 135 Q HN 0.262 nan 8.270 nan 0.000 0.523 136 K N -0.732 119.576 120.400 -0.153 0.000 2.284 136 K HA 0.063 4.383 4.320 0.000 0.000 0.198 136 K C -0.543 175.793 176.600 -0.441 0.000 1.048 136 K CA 0.399 56.478 56.287 -0.347 0.000 0.987 136 K CB 0.479 32.647 32.500 -0.554 0.000 0.800 136 K HN 0.041 nan 8.250 nan 0.000 0.486 137 Y N 0.398 120.696 120.300 -0.003 0.000 2.409 137 Y HA 0.440 4.990 4.550 0.000 0.000 0.339 137 Y C -0.681 175.208 175.900 -0.018 0.000 1.033 137 Y CA -1.373 56.721 58.100 -0.009 0.000 1.094 137 Y CB 1.676 40.133 38.460 -0.005 0.000 1.210 137 Y HN -0.126 nan 8.280 nan 0.000 0.456 138 L N 4.210 125.526 121.223 0.154 0.000 2.406 138 L HA 0.594 4.935 4.340 0.000 0.000 0.272 138 L C -1.892 175.001 176.870 0.038 0.000 0.980 138 L CA -0.797 54.077 54.840 0.057 0.000 0.831 138 L CB 1.440 43.496 42.059 -0.005 0.000 1.253 138 L HN 0.624 nan 8.230 nan 0.000 0.406 139 L N 5.247 126.486 121.223 0.026 0.000 2.264 139 L HA 0.424 4.764 4.340 0.000 0.000 0.289 139 L C 0.346 177.217 176.870 0.002 0.000 1.044 139 L CA 0.155 55.002 54.840 0.012 0.000 0.807 139 L CB 1.278 43.346 42.059 0.014 0.000 1.192 139 L HN 0.807 nan 8.230 nan 0.000 0.425 140 L N 2.733 123.951 121.223 -0.009 0.000 2.162 140 L HA 0.095 4.436 4.340 0.000 0.000 0.205 140 L C 0.436 177.306 176.870 0.001 0.000 1.086 140 L CA 0.161 54.989 54.840 -0.020 0.000 0.778 140 L CB -0.294 41.736 42.059 -0.048 0.000 0.928 140 L HN 0.737 nan 8.230 nan 0.000 0.446 141 Q N 0.769 120.584 119.800 0.025 0.000 2.438 141 Q HA -0.261 4.079 4.340 0.000 0.000 0.356 141 Q C 0.960 176.990 176.000 0.050 0.000 1.438 141 Q CA 0.597 56.441 55.803 0.069 0.000 0.973 141 Q CB -1.016 27.767 28.738 0.075 0.000 1.151 141 Q HN 0.656 nan 8.270 nan 0.000 0.328 142 Q N -0.463 119.330 119.800 -0.012 0.000 2.181 142 Q HA -0.174 4.166 4.340 0.000 0.000 0.205 142 Q C 0.948 176.848 176.000 -0.167 0.000 0.980 142 Q CA 1.848 57.565 55.803 -0.144 0.000 0.862 142 Q CB -0.193 28.369 28.738 -0.292 0.000 0.905 142 Q HN 0.629 nan 8.270 nan 0.000 0.429 143 F N 1.487 121.491 119.950 0.090 0.000 2.502 143 F HA -0.002 4.526 4.527 0.000 0.000 0.298 143 F C 1.959 177.826 175.800 0.110 0.000 1.111 143 F CA 1.098 59.175 58.000 0.128 0.000 1.445 143 F CB 0.302 39.449 39.000 0.244 0.000 1.081 143 F HN 0.296 nan 8.300 nan 0.000 0.558 144 S N -2.866 112.965 115.700 0.218 0.000 2.728 144 S HA 0.115 4.585 4.470 0.000 0.000 0.257 144 S C 0.388 175.040 174.600 0.085 0.000 1.060 144 S CA -0.556 57.733 58.200 0.149 0.000 1.126 144 S CB -0.392 62.889 63.200 0.136 0.000 1.099 144 S HN 0.135 nan 8.310 nan 0.000 0.617 145 N N 3.853 122.588 118.700 0.059 0.000 2.438 145 N HA 0.224 4.964 4.740 0.000 0.000 0.267 145 N C -2.104 173.422 175.510 0.026 0.000 1.222 145 N CA -1.362 51.706 53.050 0.030 0.000 0.930 145 N CB 1.285 39.775 38.487 0.004 0.000 1.083 145 N HN 0.057 nan 8.380 nan 0.000 0.476 146 P HA -0.035 nan 4.420 nan 0.000 0.228 146 P C 0.570 177.882 177.300 0.021 0.000 1.151 146 P CA 0.684 63.803 63.100 0.031 0.000 0.770 146 P CB 0.188 31.907 31.700 0.032 0.000 0.786 147 A N -0.262 122.562 122.820 0.005 0.000 2.119 147 A HA -0.180 4.140 4.320 0.000 0.000 0.217 147 A C 2.247 179.809 177.584 -0.037 0.000 1.153 147 A CA 1.329 53.360 52.037 -0.010 0.000 0.692 147 A CB -1.230 17.758 19.000 -0.020 0.000 0.799 147 A HN 0.168 nan 8.150 nan 0.000 0.458 148 N N 0.861 119.546 118.700 -0.025 0.000 2.047 148 N HA -0.078 4.662 4.740 0.000 0.000 0.193 148 N C -0.843 174.686 175.510 0.032 0.000 1.055 148 N CA 1.775 54.809 53.050 -0.027 0.000 0.847 148 N CB -0.962 37.519 38.487 -0.010 0.000 1.038 148 N HN 0.259 nan 8.380 nan 0.000 0.427 149 P HA -0.111 nan 4.420 nan 0.000 0.222 149 P C 1.163 178.519 177.300 0.094 0.000 1.147 149 P CA 1.083 64.274 63.100 0.150 0.000 0.790 149 P CB -0.049 31.717 31.700 0.110 0.000 0.780 150 E N -0.038 120.185 120.200 0.038 0.000 2.058 150 E HA -0.206 4.145 4.350 0.000 0.000 0.194 150 E C 1.949 178.542 176.600 -0.011 0.000 0.997 150 E CA 0.884 57.297 56.400 0.023 0.000 0.801 150 E CB -0.448 29.263 29.700 0.020 0.000 0.746 150 E HN 0.037 nan 8.360 nan 0.000 0.450 151 I N 1.234 121.751 120.570 -0.087 0.000 2.394 151 I HA -0.242 3.928 4.170 0.000 0.000 0.251 151 I C 1.961 177.967 176.117 -0.184 0.000 1.136 151 I CA 1.457 62.666 61.300 -0.153 0.000 1.425 151 I CB -0.288 37.560 38.000 -0.253 0.000 1.079 151 I HN 0.217 nan 8.210 nan 0.000 0.425 152 H N -0.190 118.866 119.070 -0.025 0.000 2.423 152 H HA -0.092 4.465 4.556 0.000 0.000 0.297 152 H C 1.979 177.270 175.328 -0.061 0.000 1.075 152 H CA 1.499 57.526 56.048 -0.036 0.000 1.342 152 H CB -0.115 29.645 29.762 -0.005 0.000 1.395 152 H HN 0.531 nan 8.280 nan 0.000 0.530 153 E N 1.213 121.457 120.200 0.072 0.000 2.152 153 E HA -0.101 4.249 4.350 0.000 0.000 0.192 153 E C 1.591 178.144 176.600 -0.078 0.000 0.983 153 E CA 0.615 57.038 56.400 0.037 0.000 0.818 153 E CB 0.271 30.019 29.700 0.079 0.000 0.758 153 E HN 0.345 nan 8.360 nan 0.000 0.467 154 K N -0.671 119.688 120.400 -0.069 0.000 2.262 154 K HA -0.001 4.320 4.320 0.000 0.000 0.200 154 K C 1.914 178.427 176.600 -0.145 0.000 1.049 154 K CA 1.386 57.616 56.287 -0.095 0.000 0.979 154 K CB 0.490 32.975 32.500 -0.025 0.000 0.773 154 K HN 0.215 nan 8.250 nan 0.000 0.474 155 T N -3.190 111.280 114.554 -0.140 0.000 3.272 155 T HA 0.011 4.361 4.350 0.000 0.000 0.247 155 T C 2.090 176.700 174.700 -0.150 0.000 0.990 155 T CA 0.351 62.358 62.100 -0.154 0.000 1.213 155 T CB -0.410 68.378 68.868 -0.135 0.000 1.124 155 T HN -0.163 nan 8.240 nan 0.000 0.401 156 T N 1.990 116.505 114.554 -0.065 0.000 2.665 156 T HA 0.010 4.360 4.350 0.000 0.000 0.268 156 T C 2.195 176.851 174.700 -0.072 0.000 1.035 156 T CA 1.774 63.872 62.100 -0.004 0.000 1.151 156 T CB -1.231 67.737 68.868 0.166 0.000 0.862 156 T HN 0.601 nan 8.240 nan 0.000 0.438 157 G N 2.414 111.129 108.800 -0.142 0.000 2.433 157 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 157 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 157 G C -0.672 174.077 174.900 -0.252 0.000 1.186 157 G CA 0.644 45.636 45.100 -0.179 0.000 0.779 157 G HN 0.404 nan 8.290 nan 0.000 0.543 158 P HA -0.036 nan 4.420 nan 0.000 0.215 158 P C 1.630 178.919 177.300 -0.019 0.000 1.153 158 P CA 1.351 64.196 63.100 -0.426 0.000 0.853 158 P CB -0.007 31.402 31.700 -0.485 0.000 0.788 159 E N -0.719 119.452 120.200 -0.048 0.000 2.085 159 E HA -0.170 4.180 4.350 0.000 0.000 0.194 159 E C 1.993 178.635 176.600 0.070 0.000 0.994 159 E CA 1.009 57.425 56.400 0.028 0.000 0.801 159 E CB -0.579 29.118 29.700 -0.005 0.000 0.743 159 E HN 0.255 nan 8.360 nan 0.000 0.453 160 I N 0.350 120.962 120.570 0.071 0.000 2.252 160 I HA -0.245 3.925 4.170 0.000 0.000 0.245 160 I C 2.362 178.562 176.117 0.139 0.000 1.102 160 I CA 0.867 62.223 61.300 0.092 0.000 1.385 160 I CB -0.306 37.731 38.000 0.062 0.000 1.064 160 I HN 0.379 nan 8.210 nan 0.000 0.414 161 W N 2.100 123.433 121.300 0.055 0.000 2.355 161 W HA -0.231 4.429 4.660 0.000 0.000 0.309 161 W C 2.317 178.882 176.519 0.076 0.000 1.206 161 W CA 1.753 59.157 57.345 0.099 0.000 1.284 161 W CB -0.086 29.514 29.460 0.233 0.000 1.145 161 W HN 0.111 nan 8.180 nan 0.000 0.502 162 E N 0.716 121.027 120.200 0.186 0.000 2.031 162 E HA -0.223 4.128 4.350 0.000 0.000 0.193 162 E C 1.661 178.256 176.600 -0.008 0.000 0.994 162 E CA 2.142 58.593 56.400 0.085 0.000 0.800 162 E CB -0.493 29.288 29.700 0.135 0.000 0.752 162 E HN 0.054 nan 8.360 nan 0.000 0.447 163 D N -1.088 119.321 120.400 0.015 0.000 2.218 163 D HA -0.107 4.533 4.640 0.000 0.000 0.204 163 D C 1.621 177.896 176.300 -0.042 0.000 0.976 163 D CA 1.676 55.676 54.000 0.001 0.000 0.853 163 D CB -0.282 40.536 40.800 0.029 0.000 0.939 163 D HN 0.352 nan 8.370 nan 0.000 0.481 164 T N -3.149 111.348 114.554 -0.095 0.000 3.069 164 T HA 0.056 4.406 4.350 0.000 0.000 0.252 164 T C 0.149 174.711 174.700 -0.230 0.000 1.053 164 T CA -0.247 61.773 62.100 -0.134 0.000 0.964 164 T CB 0.387 69.177 68.868 -0.130 0.000 1.005 164 T HN -0.217 nan 8.240 nan 0.000 0.532 165 D N 1.421 121.654 120.400 -0.278 0.000 2.772 165 D HA -0.155 4.486 4.640 0.000 0.000 0.233 165 D C 1.273 177.221 176.300 -0.586 0.000 1.143 165 D CA 1.517 55.319 54.000 -0.330 0.000 0.700 165 D CB -1.741 38.953 40.800 -0.177 0.000 1.076 165 D HN 0.933 nan 8.370 nan 0.000 0.430 166 G N -0.374 107.770 108.800 -1.094 0.000 2.168 166 G HA2 -0.397 3.563 3.960 0.000 0.000 0.263 166 G HA3 -0.397 3.563 3.960 0.000 0.000 0.263 166 G C 0.807 175.285 174.900 -0.704 0.000 0.977 166 G CA 0.577 44.682 45.100 -1.657 0.000 0.659 166 G HN 0.407 nan 8.290 nan 0.000 0.533 167 Q N -0.492 119.070 119.800 -0.397 0.000 2.415 167 Q HA 0.222 4.563 4.340 0.000 0.000 0.206 167 Q C 1.378 177.319 176.000 -0.098 0.000 0.946 167 Q CA 0.453 56.142 55.803 -0.189 0.000 0.951 167 Q CB 0.289 28.950 28.738 -0.128 0.000 1.026 167 Q HN 0.773 nan 8.270 nan 0.000 0.510 168 V N 1.708 121.566 119.914 -0.092 0.000 2.521 168 V HA 0.001 4.121 4.120 0.000 0.000 0.286 168 V C 0.391 176.531 176.094 0.076 0.000 1.034 168 V CA 0.374 62.690 62.300 0.026 0.000 1.045 168 V CB 0.787 32.657 31.823 0.078 0.000 0.974 168 V HN 0.141 nan 8.190 nan 0.000 0.480 169 D N 4.402 124.858 120.400 0.092 0.000 2.431 169 D HA 0.179 4.819 4.640 0.000 0.000 0.227 169 D C -0.008 176.380 176.300 0.147 0.000 1.030 169 D CA 0.750 54.811 54.000 0.101 0.000 0.897 169 D CB 1.121 41.964 40.800 0.072 0.000 1.058 169 D HN 0.453 nan 8.370 nan 0.000 0.500 170 V N 1.419 121.439 119.914 0.176 0.000 2.709 170 V HA 0.376 4.496 4.120 0.000 0.000 0.308 170 V C -1.266 174.974 176.094 0.245 0.000 1.062 170 V CA -0.990 61.436 62.300 0.211 0.000 0.901 170 V CB 2.684 34.641 31.823 0.223 0.000 1.003 170 V HN -0.051 nan 8.190 nan 0.000 0.425 171 F N 5.713 125.709 119.950 0.076 0.000 2.477 171 F HA 0.732 5.259 4.527 0.000 0.000 0.335 171 F C -0.750 175.067 175.800 0.029 0.000 1.130 171 F CA -1.078 56.955 58.000 0.055 0.000 0.948 171 F CB 1.087 40.128 39.000 0.068 0.000 1.154 171 F HN 0.350 nan 8.300 nan 0.000 0.439 172 I N 4.999 125.221 120.570 -0.580 0.000 2.378 172 I HA 0.413 4.583 4.170 0.000 0.000 0.291 172 I C -0.537 175.139 176.117 -0.736 0.000 0.992 172 I CA -0.690 60.283 61.300 -0.545 0.000 1.154 172 I CB 1.848 39.690 38.000 -0.263 0.000 1.315 172 I HN 0.599 nan 8.210 nan 0.000 0.448 173 S N 4.283 119.626 115.700 -0.594 0.000 2.677 173 S HA 0.599 5.070 4.470 0.000 0.000 0.283 173 S C -0.282 174.178 174.600 -0.232 0.000 1.159 173 S CA -0.563 57.379 58.200 -0.430 0.000 1.001 173 S CB 1.354 64.273 63.200 -0.468 0.000 1.032 173 S HN 0.804 nan 8.310 nan 0.000 0.487 174 G N 2.680 111.380 108.800 -0.168 0.000 2.406 174 G HA2 0.465 4.426 3.960 0.000 0.000 0.251 174 G HA3 0.465 4.426 3.960 0.000 0.000 0.251 174 G C -0.461 174.382 174.900 -0.096 0.000 1.271 174 G CA -0.261 44.766 45.100 -0.121 0.000 0.859 174 G HN 0.764 nan 8.290 nan 0.000 0.540 175 V N 2.848 122.712 119.914 -0.084 0.000 2.383 175 V HA 0.566 4.687 4.120 0.000 0.000 0.275 175 V C 1.076 177.146 176.094 -0.040 0.000 1.036 175 V CA 0.663 62.927 62.300 -0.060 0.000 0.889 175 V CB 0.953 32.740 31.823 -0.060 0.000 0.985 175 V HN 0.949 nan 8.190 nan 0.000 0.459 176 G N 3.063 111.854 108.800 -0.014 0.000 2.478 176 G HA2 0.042 4.002 3.960 0.000 0.000 0.211 176 G HA3 0.042 4.002 3.960 0.000 0.000 0.211 176 G C 1.290 176.238 174.900 0.080 0.000 1.726 176 G CA 0.867 45.986 45.100 0.032 0.000 0.725 176 G HN 0.643 nan 8.290 nan 0.000 0.654 177 T N -2.222 112.330 114.554 -0.003 0.000 3.067 177 T HA 0.363 4.713 4.350 0.000 0.000 0.257 177 T C 1.956 176.688 174.700 0.053 0.000 1.105 177 T CA 1.154 63.249 62.100 -0.008 0.000 1.104 177 T CB 0.243 68.961 68.868 -0.250 0.000 0.925 177 T HN 1.731 nan 8.240 nan 0.000 0.498 178 G N 0.402 109.212 108.800 0.016 0.000 2.199 178 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 178 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 178 G C 1.193 176.108 174.900 0.025 0.000 0.982 178 G CA 0.108 45.219 45.100 0.019 0.000 0.632 178 G HN 0.922 nan 8.290 nan 0.000 0.529 179 G N -0.099 108.719 108.800 0.032 0.000 2.442 179 G HA2 -0.017 3.943 3.960 0.000 0.000 0.219 179 G HA3 -0.017 3.943 3.960 0.000 0.000 0.219 179 G C 1.664 176.563 174.900 -0.000 0.000 1.141 179 G CA 2.404 47.558 45.100 0.090 0.000 0.763 179 G HN 0.659 nan 8.290 nan 0.000 0.554 180 T N 0.906 115.295 114.554 -0.276 0.000 2.708 180 T HA -0.087 4.263 4.350 0.000 0.000 0.266 180 T C 2.284 176.946 174.700 -0.064 0.000 1.037 180 T CA 1.098 62.857 62.100 -0.568 0.000 1.146 180 T CB -0.245 68.368 68.868 -0.425 0.000 0.865 180 T HN 0.182 nan 8.240 nan 0.000 0.435 181 L N 0.556 121.810 121.223 0.051 0.000 2.017 181 L HA -0.149 4.191 4.340 0.000 0.000 0.208 181 L C 2.566 179.536 176.870 0.167 0.000 1.073 181 L CA 1.482 56.449 54.840 0.212 0.000 0.745 181 L CB -0.663 41.452 42.059 0.093 0.000 0.894 181 L HN 0.256 nan 8.230 nan 0.000 0.432 182 T N -0.625 113.985 114.554 0.093 0.000 2.737 182 T HA -0.110 4.240 4.350 0.000 0.000 0.265 182 T C 1.620 176.371 174.700 0.084 0.000 1.038 182 T CA 1.250 63.401 62.100 0.085 0.000 1.144 182 T CB -0.756 68.157 68.868 0.075 0.000 0.866 182 T HN 0.615 nan 8.240 nan 0.000 0.434 183 G N 0.910 109.768 108.800 0.096 0.000 2.418 183 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 183 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 183 G C 1.717 176.663 174.900 0.077 0.000 1.158 183 G CA 0.781 45.948 45.100 0.113 0.000 0.771 183 G HN 0.420 nan 8.290 nan 0.000 0.545 184 V N 1.008 120.929 119.914 0.012 0.000 2.358 184 V HA -0.169 3.951 4.120 0.000 0.000 0.246 184 V C 3.168 179.198 176.094 -0.107 0.000 1.047 184 V CA 2.338 64.559 62.300 -0.132 0.000 1.035 184 V CB -0.886 30.630 31.823 -0.512 0.000 0.658 184 V HN 0.385 nan 8.190 nan 0.000 0.452 185 T N -0.514 114.013 114.554 -0.045 0.000 2.788 185 T HA -0.195 4.155 4.350 0.000 0.000 0.268 185 T C 2.068 176.774 174.700 0.009 0.000 1.044 185 T CA 1.399 63.504 62.100 0.008 0.000 1.139 185 T CB -0.243 68.682 68.868 0.095 0.000 0.867 185 T HN 0.387 nan 8.240 nan 0.000 0.454 186 R N -0.391 120.128 120.500 0.032 0.000 2.091 186 R HA -0.098 4.242 4.340 0.000 0.000 0.238 186 R C 2.290 178.588 176.300 -0.004 0.000 1.136 186 R CA 1.452 57.565 56.100 0.021 0.000 0.959 186 R CB -0.406 29.921 30.300 0.046 0.000 0.856 186 R HN 0.446 nan 8.270 nan 0.000 0.437 187 Y N 1.078 121.327 120.300 -0.085 0.000 2.163 187 Y HA -0.134 4.416 4.550 0.000 0.000 0.288 187 Y C 1.909 177.693 175.900 -0.194 0.000 1.136 187 Y CA 1.410 59.435 58.100 -0.125 0.000 1.147 187 Y CB -0.054 38.341 38.460 -0.109 0.000 0.987 187 Y HN -0.064 nan 8.280 nan 0.000 0.509 188 I N -0.231 120.238 120.570 -0.168 0.000 2.193 188 I HA -0.251 3.920 4.170 0.000 0.000 0.240 188 I C 2.235 178.191 176.117 -0.268 0.000 1.084 188 I CA 1.467 62.608 61.300 -0.265 0.000 1.365 188 I CB -0.384 37.614 38.000 -0.003 0.000 1.064 188 I HN 0.112 nan 8.210 nan 0.000 0.410 189 K N 0.775 121.093 120.400 -0.136 0.000 2.062 189 K HA -0.025 4.295 4.320 0.000 0.000 0.205 189 K C 2.056 178.570 176.600 -0.143 0.000 1.051 189 K CA 1.282 57.508 56.287 -0.101 0.000 0.941 189 K CB -0.336 32.144 32.500 -0.033 0.000 0.719 189 K HN 0.379 nan 8.250 nan 0.000 0.440 190 G N 0.664 109.374 108.800 -0.149 0.000 2.605 190 G HA2 -0.185 3.775 3.960 0.000 0.000 0.215 190 G HA3 -0.185 3.775 3.960 0.000 0.000 0.215 190 G C 1.472 176.236 174.900 -0.227 0.000 1.279 190 G CA 1.055 46.068 45.100 -0.145 0.000 0.831 190 G HN 0.150 nan 8.290 nan 0.000 0.560 191 T N 1.234 115.599 114.554 -0.315 0.000 2.720 191 T HA -0.062 4.288 4.350 0.000 0.000 0.268 191 T C 2.075 176.455 174.700 -0.535 0.000 1.037 191 T CA 1.359 63.212 62.100 -0.411 0.000 1.144 191 T CB -0.067 68.498 68.868 -0.505 0.000 0.864 191 T HN 0.095 nan 8.240 nan 0.000 0.444 192 K N 0.333 120.284 120.400 -0.749 0.000 2.404 192 K HA 0.285 4.605 4.320 0.000 0.000 0.194 192 K C 1.579 177.900 176.600 -0.464 0.000 1.023 192 K CA 0.485 56.306 56.287 -0.777 0.000 1.094 192 K CB -0.070 31.564 32.500 -1.443 0.000 0.841 192 K HN 0.456 nan 8.250 nan 0.000 0.523 193 G N 2.360 110.965 108.800 -0.324 0.000 2.168 193 G HA2 -0.336 3.624 3.960 0.000 0.000 0.257 193 G HA3 -0.336 3.624 3.960 0.000 0.000 0.257 193 G C 0.150 174.982 174.900 -0.113 0.000 0.997 193 G CA 0.541 45.534 45.100 -0.178 0.000 0.708 193 G HN 0.342 nan 8.290 nan 0.000 0.520 194 K N 1.397 121.724 120.400 -0.122 0.000 2.142 194 K HA 0.341 4.661 4.320 0.000 0.000 0.250 194 K C 1.969 178.575 176.600 0.009 0.000 1.148 194 K CA 0.448 56.738 56.287 0.006 0.000 1.040 194 K CB -0.250 32.328 32.500 0.131 0.000 1.569 194 K HN 0.333 nan 8.250 nan 0.000 0.361 195 T N -1.083 113.471 114.554 -0.000 0.000 3.035 195 T HA -0.115 4.235 4.350 0.000 0.000 0.268 195 T C 1.038 175.753 174.700 0.025 0.000 1.109 195 T CA 0.971 63.074 62.100 0.005 0.000 1.119 195 T CB -0.077 68.788 68.868 -0.005 0.000 0.900 195 T HN 0.580 nan 8.240 nan 0.000 0.503 196 D N 0.775 121.196 120.400 0.035 0.000 2.328 196 D HA 0.073 4.713 4.640 0.000 0.000 0.226 196 D C 0.699 177.033 176.300 0.057 0.000 1.066 196 D CA -0.486 53.536 54.000 0.037 0.000 0.861 196 D CB -0.383 40.433 40.800 0.027 0.000 0.912 196 D HN 0.418 nan 8.370 nan 0.000 0.521 197 L N 0.969 122.239 121.223 0.079 0.000 2.456 197 L HA 0.214 4.554 4.340 0.000 0.000 0.272 197 L C -0.303 176.636 176.870 0.115 0.000 1.189 197 L CA -0.069 54.839 54.840 0.112 0.000 0.846 197 L CB 0.471 42.609 42.059 0.131 0.000 1.111 197 L HN -0.071 nan 8.230 nan 0.000 0.475 198 I N 4.654 125.309 120.570 0.143 0.000 2.307 198 I HA 0.205 4.375 4.170 0.000 0.000 0.289 198 I C -0.120 176.104 176.117 0.179 0.000 1.021 198 I CA -0.258 61.133 61.300 0.153 0.000 1.224 198 I CB 0.996 39.112 38.000 0.193 0.000 1.376 198 I HN 0.605 nan 8.210 nan 0.000 0.470 199 T N 6.200 120.849 114.554 0.159 0.000 2.744 199 T HA 0.385 4.735 4.350 0.000 0.000 0.291 199 T C -0.080 174.665 174.700 0.075 0.000 0.957 199 T CA -0.351 61.852 62.100 0.171 0.000 1.002 199 T CB 1.242 70.226 68.868 0.195 0.000 0.919 199 T HN 0.164 nan 8.240 nan 0.000 0.468 200 V N 3.206 123.116 119.914 -0.007 0.000 2.384 200 V HA 0.683 4.803 4.120 0.000 0.000 0.287 200 V C 0.325 176.347 176.094 -0.119 0.000 1.020 200 V CA -1.074 61.189 62.300 -0.061 0.000 0.850 200 V CB 1.306 33.072 31.823 -0.094 0.000 0.987 200 V HN 1.045 nan 8.190 nan 0.000 0.436 201 A N 5.052 127.822 122.820 -0.082 0.000 2.310 201 A HA 0.809 5.130 4.320 0.000 0.000 0.299 201 A C -0.471 177.049 177.584 -0.108 0.000 1.147 201 A CA -0.392 51.588 52.037 -0.095 0.000 0.818 201 A CB 1.039 20.004 19.000 -0.058 0.000 1.096 201 A HN 0.668 nan 8.150 nan 0.000 0.495 202 V N 2.607 122.447 119.914 -0.123 0.000 2.628 202 V HA 0.650 4.771 4.120 0.000 0.000 0.306 202 V C -0.108 175.914 176.094 -0.119 0.000 1.045 202 V CA -0.375 61.852 62.300 -0.122 0.000 0.905 202 V CB 1.469 33.212 31.823 -0.134 0.000 0.997 202 V HN 1.126 nan 8.190 nan 0.000 0.436 203 E N 4.216 124.340 120.200 -0.126 0.000 2.430 203 E HA 0.588 4.938 4.350 0.000 0.000 0.279 203 E C -3.220 173.269 176.600 -0.184 0.000 1.003 203 E CA -2.428 53.878 56.400 -0.156 0.000 0.801 203 E CB 2.359 31.977 29.700 -0.138 0.000 1.313 203 E HN 0.347 nan 8.360 nan 0.000 0.459 204 P HA 0.035 nan 4.420 nan 0.000 0.271 204 P C 0.727 177.920 177.300 -0.180 0.000 1.216 204 P CA -0.019 62.904 63.100 -0.294 0.000 0.771 204 P CB 0.868 32.185 31.700 -0.637 0.000 0.864 205 T N -1.573 112.910 114.554 -0.117 0.000 2.833 205 T HA -0.160 4.190 4.350 0.000 0.000 0.269 205 T C 0.929 175.592 174.700 -0.062 0.000 1.054 205 T CA 1.297 63.351 62.100 -0.077 0.000 1.135 205 T CB -0.694 68.141 68.868 -0.056 0.000 0.869 205 T HN 0.246 nan 8.240 nan 0.000 0.466 206 D N 0.976 121.342 120.400 -0.057 0.000 2.363 206 D HA 0.141 4.781 4.640 0.000 0.000 0.226 206 D C 0.683 176.975 176.300 -0.014 0.000 1.020 206 D CA 0.465 54.455 54.000 -0.017 0.000 0.892 206 D CB 0.142 40.959 40.800 0.030 0.000 0.900 206 D HN 0.458 nan 8.370 nan 0.000 0.531 207 S N 0.280 115.942 115.700 -0.065 0.000 2.630 207 S HA 0.136 4.606 4.470 0.000 0.000 0.173 207 S C -2.667 171.885 174.600 -0.081 0.000 1.048 207 S CA -0.765 57.406 58.200 -0.047 0.000 1.172 207 S CB 0.629 63.819 63.200 -0.015 0.000 1.638 207 S HN -0.140 nan 8.310 nan 0.000 0.429 208 P HA 0.133 nan 4.420 nan 0.000 0.249 208 P C 1.236 178.510 177.300 -0.043 0.000 1.686 208 P CA -0.009 63.054 63.100 -0.061 0.000 0.873 208 P CB 0.087 31.757 31.700 -0.049 0.000 1.828 209 V N 0.408 120.296 119.914 -0.043 0.000 2.469 209 V HA -0.244 3.877 4.120 0.000 0.000 0.251 209 V C 2.442 178.522 176.094 -0.024 0.000 1.064 209 V CA 1.758 64.043 62.300 -0.025 0.000 1.066 209 V CB -0.713 31.095 31.823 -0.026 0.000 0.667 209 V HN 0.235 nan 8.190 nan 0.000 0.461 210 I N -0.001 120.546 120.570 -0.038 0.000 2.406 210 I HA -0.128 4.042 4.170 0.000 0.000 0.249 210 I C 2.608 178.713 176.117 -0.021 0.000 1.122 210 I CA 1.187 62.470 61.300 -0.029 0.000 1.431 210 I CB -0.554 37.422 38.000 -0.039 0.000 1.087 210 I HN 0.273 nan 8.210 nan 0.000 0.424 211 A N 0.447 123.251 122.820 -0.027 0.000 1.898 211 A HA -0.226 4.095 4.320 0.000 0.000 0.216 211 A C 2.257 179.834 177.584 -0.012 0.000 1.181 211 A CA 1.403 53.428 52.037 -0.020 0.000 0.620 211 A CB -0.534 18.450 19.000 -0.027 0.000 0.819 211 A HN 0.419 nan 8.150 nan 0.000 0.442 212 Q N -0.495 119.298 119.800 -0.012 0.000 2.002 212 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 212 Q C 2.487 178.488 176.000 0.001 0.000 0.988 212 Q CA 1.641 57.442 55.803 -0.005 0.000 0.843 212 Q CB -0.460 28.277 28.738 -0.003 0.000 0.908 212 Q HN 0.658 nan 8.270 nan 0.000 0.420 213 A N 0.878 123.700 122.820 0.003 0.000 1.917 213 A HA -0.202 4.118 4.320 0.000 0.000 0.219 213 A C 2.073 179.662 177.584 0.008 0.000 1.182 213 A CA 1.424 53.467 52.037 0.009 0.000 0.633 213 A CB -0.824 18.183 19.000 0.013 0.000 0.819 213 A HN 0.332 nan 8.150 nan 0.000 0.448 214 L N -1.324 119.901 121.223 0.005 0.000 2.201 214 L HA -0.105 4.235 4.340 0.000 0.000 0.212 214 L C 2.669 179.542 176.870 0.006 0.000 1.105 214 L CA 0.828 55.672 54.840 0.006 0.000 0.775 214 L CB -0.278 41.784 42.059 0.004 0.000 0.913 214 L HN 0.445 nan 8.230 nan 0.000 0.440 215 A N -0.698 122.124 122.820 0.003 0.000 2.275 215 A HA 0.347 4.667 4.320 0.000 0.000 0.212 215 A C 1.641 179.228 177.584 0.004 0.000 1.201 215 A CA 0.588 52.627 52.037 0.003 0.000 0.843 215 A CB -0.191 18.809 19.000 0.001 0.000 0.873 215 A HN 0.450 nan 8.150 nan 0.000 0.492 216 G N -0.218 108.586 108.800 0.006 0.000 2.160 216 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 216 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 216 G C -0.119 174.784 174.900 0.006 0.000 1.022 216 G CA 0.515 45.619 45.100 0.007 0.000 0.741 216 G HN 0.629 nan 8.290 nan 0.000 0.508 217 E N -0.147 120.056 120.200 0.005 0.000 2.267 217 E HA 0.470 4.820 4.350 0.000 0.000 0.258 217 E C 0.289 176.893 176.600 0.006 0.000 1.074 217 E CA -0.824 55.578 56.400 0.004 0.000 0.915 217 E CB 0.987 30.688 29.700 0.002 0.000 1.186 217 E HN 0.476 nan 8.360 nan 0.000 0.439 218 E N 0.879 121.083 120.200 0.006 0.000 2.373 218 E HA 0.076 4.426 4.350 0.000 0.000 0.267 218 E C -0.314 176.292 176.600 0.009 0.000 1.032 218 E CA -0.282 56.122 56.400 0.008 0.000 0.889 218 E CB 0.601 30.304 29.700 0.006 0.000 0.984 218 E HN 0.210 nan 8.360 nan 0.000 0.425 219 I N 3.375 123.954 120.570 0.015 0.000 2.347 219 I HA 0.035 4.205 4.170 0.000 0.000 0.294 219 I C 0.052 176.181 176.117 0.019 0.000 1.090 219 I CA 0.235 61.546 61.300 0.020 0.000 1.314 219 I CB -0.322 37.698 38.000 0.033 0.000 1.423 219 I HN 0.329 nan 8.210 nan 0.000 0.503 220 K N 8.352 128.761 120.400 0.015 0.000 2.530 220 K HA 0.387 4.707 4.320 0.000 0.000 0.230 220 K C -2.417 174.193 176.600 0.017 0.000 1.002 220 K CA -1.366 54.930 56.287 0.015 0.000 1.014 220 K CB 1.511 34.016 32.500 0.009 0.000 1.286 220 K HN 0.353 nan 8.250 nan 0.000 0.480 221 P HA 0.283 nan 4.420 nan 0.000 0.274 221 P C -0.147 177.177 177.300 0.040 0.000 1.256 221 P CA -0.268 62.854 63.100 0.037 0.000 0.795 221 P CB 1.320 33.053 31.700 0.056 0.000 1.038 222 G N -0.331 108.505 108.800 0.060 0.000 2.660 222 G HA2 0.557 4.518 3.960 0.000 0.000 0.290 222 G HA3 0.557 4.518 3.960 0.000 0.000 0.290 222 G C -3.135 171.828 174.900 0.105 0.000 1.432 222 G CA -1.066 44.071 45.100 0.062 0.000 0.807 222 G HN 0.397 nan 8.290 nan 0.000 0.485 223 P HA 0.324 nan 4.420 nan 0.000 0.274 223 P C -0.998 176.363 177.300 0.101 0.000 1.231 223 P CA 0.079 63.206 63.100 0.045 0.000 0.790 223 P CB 1.248 32.950 31.700 0.004 0.000 0.951 224 H N -0.748 118.320 119.070 -0.005 0.000 2.948 224 H HA 0.346 4.902 4.556 0.000 0.000 0.315 224 H C -0.722 174.599 175.328 -0.011 0.000 1.360 224 H CA -0.861 55.179 56.048 -0.013 0.000 1.125 224 H CB 0.832 30.582 29.762 -0.021 0.000 1.844 224 H HN 0.272 nan 8.280 nan 0.000 0.529 225 K N 0.769 121.198 120.400 0.047 0.000 2.373 225 K HA 0.352 4.672 4.320 0.000 0.000 0.202 225 K C 0.339 176.959 176.600 0.033 0.000 1.025 225 K CA -0.022 56.253 56.287 -0.019 0.000 1.115 225 K CB 0.674 33.171 32.500 -0.004 0.000 0.858 225 K HN 0.356 nan 8.250 nan 0.000 0.525 226 I N 3.248 123.965 120.570 0.244 0.000 2.268 226 I HA 0.009 4.179 4.170 0.000 0.000 0.298 226 I C 0.003 176.189 176.117 0.115 0.000 1.185 226 I CA -0.110 61.276 61.300 0.144 0.000 1.548 226 I CB -0.433 37.637 38.000 0.116 0.000 1.492 226 I HN 0.073 nan 8.210 nan 0.000 0.711 227 Q N 3.900 123.698 119.800 -0.004 0.000 2.283 227 Q HA 0.088 4.429 4.340 0.000 0.000 0.301 227 Q C 1.304 177.330 176.000 0.043 0.000 1.063 227 Q CA 1.077 56.890 55.803 0.016 0.000 0.952 227 Q CB 0.537 29.291 28.738 0.027 0.000 1.166 227 Q HN 0.956 nan 8.270 nan 0.000 0.381 228 G N 2.180 111.035 108.800 0.091 0.000 2.259 228 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 228 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 228 G C 0.136 175.084 174.900 0.080 0.000 1.001 228 G CA 0.105 45.258 45.100 0.089 0.000 0.627 228 G HN 0.699 nan 8.290 nan 0.000 0.501 229 I N -3.252 117.377 120.570 0.099 0.000 3.294 229 I HA 0.801 4.972 4.170 0.000 0.000 0.311 229 I C 0.981 177.158 176.117 0.100 0.000 1.111 229 I CA -0.788 60.546 61.300 0.056 0.000 0.976 229 I CB 1.833 39.823 38.000 -0.018 0.000 1.260 229 I HN 1.614 nan 8.210 nan 0.000 0.474 230 G N 1.564 110.352 108.800 -0.020 0.000 2.374 230 G HA2 -0.067 3.893 3.960 0.000 0.000 0.289 230 G HA3 -0.067 3.893 3.960 0.000 0.000 0.289 230 G C 0.539 175.485 174.900 0.077 0.000 1.004 230 G CA 0.303 45.372 45.100 -0.051 0.000 1.292 230 G HN 1.378 nan 8.290 nan 0.000 0.502 231 A N 0.238 123.007 122.820 -0.086 0.000 2.167 231 A HA 0.534 4.854 4.320 0.000 0.000 0.214 231 A C 2.618 180.125 177.584 -0.128 0.000 1.151 231 A CA 1.805 53.747 52.037 -0.158 0.000 0.735 231 A CB -0.208 18.493 19.000 -0.499 0.000 0.802 231 A HN 2.737 nan 8.150 nan 0.000 0.467 232 G N -2.221 106.510 108.800 -0.116 0.000 2.157 232 G HA2 -0.167 3.794 3.960 0.000 0.000 0.239 232 G HA3 -0.167 3.794 3.960 0.000 0.000 0.239 232 G C 0.048 175.021 174.900 0.121 0.000 0.982 232 G CA 0.352 45.470 45.100 0.030 0.000 0.650 232 G HN 1.538 nan 8.290 nan 0.000 0.527 233 F N -1.984 117.939 119.950 -0.045 0.000 2.779 233 F HA 0.792 5.319 4.527 0.000 0.000 0.316 233 F C -0.732 175.050 175.800 -0.030 0.000 1.164 233 F CA -2.294 55.675 58.000 -0.051 0.000 0.924 233 F CB 0.686 39.632 39.000 -0.089 0.000 1.348 233 F HN -0.053 nan 8.300 nan 0.000 0.467 234 I N 2.571 123.262 120.570 0.201 0.000 2.297 234 I HA 0.349 4.519 4.170 0.000 0.000 0.291 234 I C -2.399 173.859 176.117 0.235 0.000 1.033 234 I CA -2.130 59.229 61.300 0.098 0.000 1.253 234 I CB 0.213 38.270 38.000 0.095 0.000 1.396 234 I HN 0.380 nan 8.210 nan 0.000 0.476 235 P HA 0.140 nan 4.420 nan 0.000 0.271 235 P C 1.230 178.670 177.300 0.233 0.000 1.218 235 P CA -0.135 63.144 63.100 0.299 0.000 0.780 235 P CB 0.846 32.709 31.700 0.272 0.000 0.901 236 G N 2.079 111.027 108.800 0.247 0.000 2.450 236 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 236 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 236 G C 1.116 176.094 174.900 0.131 0.000 1.130 236 G CA 0.449 45.645 45.100 0.159 0.000 0.760 236 G HN 0.464 nan 8.290 nan 0.000 0.557 237 N N -0.020 118.770 118.700 0.150 0.000 2.461 237 N HA 0.084 4.824 4.740 0.000 0.000 0.188 237 N C 0.159 175.724 175.510 0.090 0.000 1.134 237 N CA 0.036 53.151 53.050 0.109 0.000 0.878 237 N CB 0.259 38.807 38.487 0.101 0.000 0.972 237 N HN 0.242 nan 8.380 nan 0.000 0.456 238 L N 1.275 122.551 121.223 0.090 0.000 2.265 238 L HA 0.207 4.547 4.340 0.000 0.000 0.289 238 L C -0.548 176.357 176.870 0.059 0.000 1.033 238 L CA -0.384 54.495 54.840 0.064 0.000 0.814 238 L CB 1.117 43.205 42.059 0.049 0.000 1.203 238 L HN -0.183 nan 8.230 nan 0.000 0.423 239 D N 5.328 125.761 120.400 0.054 0.000 2.468 239 D HA 0.122 4.762 4.640 0.000 0.000 0.218 239 D C 1.351 177.676 176.300 0.042 0.000 1.155 239 D CA -0.220 53.809 54.000 0.048 0.000 0.924 239 D CB 0.766 41.595 40.800 0.048 0.000 1.029 239 D HN 0.546 nan 8.370 nan 0.000 0.515 240 L N 2.914 124.159 121.223 0.037 0.000 2.197 240 L HA -0.262 4.078 4.340 0.000 0.000 0.215 240 L C 2.124 179.012 176.870 0.029 0.000 1.095 240 L CA 1.420 56.278 54.840 0.030 0.000 0.764 240 L CB -0.317 41.758 42.059 0.027 0.000 0.897 240 L HN 0.340 nan 8.230 nan 0.000 0.436 241 K N -0.065 120.353 120.400 0.030 0.000 2.525 241 K HA -0.028 4.292 4.320 0.000 0.000 0.192 241 K C 1.402 178.021 176.600 0.032 0.000 1.029 241 K CA 0.960 57.264 56.287 0.028 0.000 1.029 241 K CB -0.231 32.283 32.500 0.024 0.000 0.814 241 K HN 0.274 nan 8.250 nan 0.000 0.503 242 L N 0.561 121.808 121.223 0.039 0.000 2.529 242 L HA 0.292 4.632 4.340 0.000 0.000 0.223 242 L C 0.439 177.344 176.870 0.059 0.000 1.113 242 L CA -0.233 54.637 54.840 0.049 0.000 0.861 242 L CB -0.101 41.993 42.059 0.058 0.000 1.012 242 L HN 0.137 nan 8.230 nan 0.000 0.461 243 I N 0.565 121.164 120.570 0.048 0.000 2.441 243 I HA -0.011 4.159 4.170 0.000 0.000 0.287 243 I C 0.658 176.801 176.117 0.043 0.000 1.049 243 I CA 0.137 61.464 61.300 0.045 0.000 1.381 243 I CB 1.039 39.055 38.000 0.027 0.000 1.409 243 I HN 0.078 nan 8.210 nan 0.000 0.523 244 D N 4.583 125.014 120.400 0.053 0.000 2.380 244 D HA 0.099 4.740 4.640 0.000 0.000 0.212 244 D C 0.483 176.813 176.300 0.050 0.000 1.021 244 D CA 0.748 54.781 54.000 0.055 0.000 0.884 244 D CB 0.865 41.710 40.800 0.075 0.000 1.001 244 D HN 0.426 nan 8.370 nan 0.000 0.506 245 K N 0.590 121.013 120.400 0.038 0.000 2.546 245 K HA 0.418 4.739 4.320 0.000 0.000 0.264 245 K C -1.853 174.741 176.600 -0.011 0.000 0.937 245 K CA -0.510 55.790 56.287 0.021 0.000 0.833 245 K CB 2.862 35.385 32.500 0.039 0.000 1.378 245 K HN -0.299 nan 8.250 nan 0.000 0.432 246 V N 2.675 122.575 119.914 -0.023 0.000 2.604 246 V HA 0.534 4.654 4.120 0.000 0.000 0.305 246 V C -0.810 175.250 176.094 -0.057 0.000 1.043 246 V CA -0.883 61.391 62.300 -0.044 0.000 0.888 246 V CB 1.785 33.586 31.823 -0.038 0.000 0.995 246 V HN 0.495 nan 8.190 nan 0.000 0.429 247 V N 2.866 122.733 119.914 -0.078 0.000 2.531 247 V HA 0.733 4.854 4.120 0.000 0.000 0.301 247 V C 0.560 176.600 176.094 -0.090 0.000 1.034 247 V CA -0.377 61.871 62.300 -0.087 0.000 0.865 247 V CB 1.954 33.711 31.823 -0.110 0.000 0.995 247 V HN 0.996 nan 8.190 nan 0.000 0.424 248 G N 5.144 113.896 108.800 -0.081 0.000 2.356 248 G HA2 0.676 4.637 3.960 0.000 0.000 0.298 248 G HA3 0.676 4.637 3.960 0.000 0.000 0.298 248 G C -0.844 174.005 174.900 -0.086 0.000 1.145 248 G CA -0.334 44.714 45.100 -0.086 0.000 0.850 248 G HN 0.418 nan 8.290 nan 0.000 0.487 249 I N 1.336 121.849 120.570 -0.095 0.000 2.608 249 I HA 0.347 4.517 4.170 0.000 0.000 0.295 249 I C 0.821 176.891 176.117 -0.078 0.000 1.049 249 I CA -0.622 60.626 61.300 -0.086 0.000 1.063 249 I CB 1.853 39.798 38.000 -0.093 0.000 1.248 249 I HN 0.623 nan 8.210 nan 0.000 0.424 250 T N 0.944 115.462 114.554 -0.061 0.000 2.899 250 T HA 0.263 4.613 4.350 0.000 0.000 0.284 250 T C 1.067 175.743 174.700 -0.041 0.000 1.004 250 T CA -0.552 61.520 62.100 -0.046 0.000 1.043 250 T CB 1.083 69.928 68.868 -0.038 0.000 1.013 250 T HN 0.460 nan 8.240 nan 0.000 0.518 251 N N 1.203 119.890 118.700 -0.021 0.000 2.104 251 N HA -0.130 4.610 4.740 0.000 0.000 0.190 251 N C 1.621 177.111 175.510 -0.033 0.000 1.024 251 N CA 1.505 54.546 53.050 -0.014 0.000 0.853 251 N CB -0.358 38.131 38.487 0.004 0.000 1.008 251 N HN 0.717 nan 8.380 nan 0.000 0.424 252 E N 1.093 121.272 120.200 -0.034 0.000 2.072 252 E HA -0.087 4.263 4.350 0.000 0.000 0.191 252 E C 1.864 178.433 176.600 -0.052 0.000 0.985 252 E CA 0.819 57.194 56.400 -0.041 0.000 0.801 252 E CB -0.144 29.535 29.700 -0.035 0.000 0.750 252 E HN 0.506 nan 8.360 nan 0.000 0.452 253 E N 0.481 120.650 120.200 -0.052 0.000 2.072 253 E HA -0.147 4.203 4.350 0.000 0.000 0.191 253 E C 2.075 178.634 176.600 -0.069 0.000 0.985 253 E CA 0.932 57.297 56.400 -0.059 0.000 0.801 253 E CB -0.176 29.489 29.700 -0.059 0.000 0.750 253 E HN 0.272 nan 8.360 nan 0.000 0.452 254 A N 1.378 124.156 122.820 -0.070 0.000 1.877 254 A HA -0.183 4.138 4.320 0.000 0.000 0.216 254 A C 2.209 179.737 177.584 -0.093 0.000 1.186 254 A CA 1.179 53.167 52.037 -0.080 0.000 0.620 254 A CB -0.626 18.329 19.000 -0.074 0.000 0.822 254 A HN 0.126 nan 8.150 nan 0.000 0.443 255 I N 0.624 121.139 120.570 -0.091 0.000 2.179 255 I HA -0.258 3.913 4.170 0.000 0.000 0.242 255 I C 2.933 178.979 176.117 -0.118 0.000 1.088 255 I CA 1.688 62.921 61.300 -0.112 0.000 1.357 255 I CB -0.284 37.658 38.000 -0.096 0.000 1.051 255 I HN 0.527 nan 8.210 nan 0.000 0.409 256 S N -0.316 115.327 115.700 -0.095 0.000 2.383 256 S HA -0.147 4.323 4.470 0.000 0.000 0.227 256 S C 1.941 176.487 174.600 -0.091 0.000 1.026 256 S CA 1.636 59.781 58.200 -0.092 0.000 0.981 256 S CB -0.884 62.273 63.200 -0.072 0.000 0.818 256 S HN 0.369 nan 8.310 nan 0.000 0.472 257 T N 2.463 116.966 114.554 -0.085 0.000 2.904 257 T HA 0.214 4.565 4.350 0.000 0.000 0.267 257 T C 2.206 176.854 174.700 -0.087 0.000 1.059 257 T CA 1.087 63.139 62.100 -0.078 0.000 1.137 257 T CB -0.689 68.135 68.868 -0.073 0.000 0.879 257 T HN 0.613 nan 8.240 nan 0.000 0.467 258 A N 1.960 124.717 122.820 -0.105 0.000 1.933 258 A HA -0.113 4.207 4.320 0.000 0.000 0.218 258 A C 2.389 179.895 177.584 -0.130 0.000 1.175 258 A CA 1.305 53.273 52.037 -0.115 0.000 0.628 258 A CB -0.466 18.447 19.000 -0.144 0.000 0.814 258 A HN 0.387 nan 8.150 nan 0.000 0.444 259 R N -0.794 119.615 120.500 -0.152 0.000 2.092 259 R HA -0.056 4.284 4.340 0.000 0.000 0.231 259 R C 2.437 178.673 176.300 -0.107 0.000 1.119 259 R CA 1.394 57.397 56.100 -0.161 0.000 0.970 259 R CB -0.250 29.948 30.300 -0.169 0.000 0.864 259 R HN 0.495 nan 8.270 nan 0.000 0.440 260 R N 0.473 120.922 120.500 -0.085 0.000 2.096 260 R HA -0.082 4.258 4.340 0.000 0.000 0.235 260 R C 2.316 178.586 176.300 -0.050 0.000 1.127 260 R CA 1.090 57.153 56.100 -0.062 0.000 0.968 260 R CB -0.393 29.874 30.300 -0.054 0.000 0.861 260 R HN 0.194 nan 8.270 nan 0.000 0.440 261 L N 0.253 121.445 121.223 -0.052 0.000 2.042 261 L HA -0.227 4.113 4.340 0.000 0.000 0.210 261 L C 2.544 179.398 176.870 -0.027 0.000 1.076 261 L CA 1.508 56.327 54.840 -0.035 0.000 0.749 261 L CB -0.275 41.764 42.059 -0.034 0.000 0.893 261 L HN 0.249 nan 8.230 nan 0.000 0.432 262 M N -1.232 118.345 119.600 -0.038 0.000 2.160 262 M HA -0.181 4.299 4.480 0.000 0.000 0.264 262 M C 2.263 178.552 176.300 -0.018 0.000 1.073 262 M CA 1.618 56.906 55.300 -0.021 0.000 1.142 262 M CB -0.365 32.217 32.600 -0.030 0.000 1.358 262 M HN 0.206 nan 8.290 nan 0.000 0.422 263 E N 0.725 120.905 120.200 -0.034 0.000 2.112 263 E HA -0.149 4.201 4.350 0.000 0.000 0.190 263 E C 1.518 178.106 176.600 -0.020 0.000 0.979 263 E CA 1.001 57.384 56.400 -0.028 0.000 0.814 263 E CB 0.260 29.934 29.700 -0.042 0.000 0.762 263 E HN 0.513 nan 8.360 nan 0.000 0.460 264 E N -0.632 119.555 120.200 -0.022 0.000 2.364 264 E HA -0.016 4.335 4.350 0.000 0.000 0.196 264 E C 1.148 177.742 176.600 -0.010 0.000 0.990 264 E CA 0.329 56.719 56.400 -0.017 0.000 0.886 264 E CB 0.513 30.200 29.700 -0.021 0.000 0.866 264 E HN 0.181 nan 8.360 nan 0.000 0.493 265 E N -0.677 119.518 120.200 -0.009 0.000 2.541 265 E HA 0.108 4.458 4.350 0.000 0.000 0.219 265 E C 0.830 177.433 176.600 0.004 0.000 0.922 265 E CA 0.464 56.862 56.400 -0.002 0.000 1.095 265 E CB 1.498 31.196 29.700 -0.003 0.000 1.112 265 E HN 0.238 nan 8.360 nan 0.000 0.516 266 G N 2.466 111.268 108.800 0.004 0.000 2.198 266 G HA2 -0.271 3.690 3.960 0.000 0.000 0.257 266 G HA3 -0.271 3.690 3.960 0.000 0.000 0.257 266 G C 0.128 175.039 174.900 0.018 0.000 1.042 266 G CA 0.326 45.434 45.100 0.012 0.000 0.791 266 G HN 0.232 nan 8.290 nan 0.000 0.502 267 I N 0.713 121.293 120.570 0.017 0.000 2.390 267 I HA 0.321 4.491 4.170 0.000 0.000 0.283 267 I C 0.895 177.031 176.117 0.033 0.000 1.016 267 I CA -0.967 60.349 61.300 0.025 0.000 1.151 267 I CB 1.260 39.273 38.000 0.021 0.000 1.293 267 I HN -0.028 nan 8.210 nan 0.000 0.458 268 L N 6.159 127.412 121.223 0.049 0.000 2.559 268 L HA 0.270 4.610 4.340 0.000 0.000 0.274 268 L C 0.485 177.403 176.870 0.080 0.000 1.205 268 L CA 0.333 55.219 54.840 0.076 0.000 0.907 268 L CB 0.296 42.404 42.059 0.082 0.000 1.153 268 L HN 0.725 nan 8.230 nan 0.000 0.490 269 A N 3.061 125.928 122.820 0.078 0.000 2.486 269 A HA 0.751 5.071 4.320 0.000 0.000 0.300 269 A C -0.090 177.528 177.584 0.056 0.000 1.048 269 A CA -0.129 51.944 52.037 0.059 0.000 0.696 269 A CB 1.440 20.443 19.000 0.005 0.000 1.278 269 A HN 0.702 nan 8.150 nan 0.000 0.405 270 G N -0.138 108.691 108.800 0.047 0.000 2.557 270 G HA2 0.472 4.432 3.960 0.000 0.000 0.292 270 G HA3 0.472 4.432 3.960 0.000 0.000 0.292 270 G C 0.796 175.559 174.900 -0.227 0.000 1.237 270 G CA -0.539 44.486 45.100 -0.125 0.000 0.978 270 G HN 0.674 nan 8.290 nan 0.000 0.498 271 I N 0.349 120.689 120.570 -0.383 0.000 2.208 271 I HA -0.229 3.941 4.170 0.000 0.000 0.245 271 I C 3.021 179.036 176.117 -0.169 0.000 1.097 271 I CA 1.898 63.049 61.300 -0.249 0.000 1.363 271 I CB -0.153 37.698 38.000 -0.249 0.000 1.051 271 I HN 0.541 nan 8.210 nan 0.000 0.413 272 S N -0.431 115.169 115.700 -0.166 0.000 2.447 272 S HA -0.106 4.364 4.470 0.000 0.000 0.233 272 S C 2.011 176.561 174.600 -0.083 0.000 1.006 272 S CA 1.244 59.385 58.200 -0.098 0.000 0.957 272 S CB -0.374 62.786 63.200 -0.066 0.000 0.773 272 S HN 0.330 nan 8.310 nan 0.000 0.507 273 S N 1.695 117.348 115.700 -0.077 0.000 2.383 273 S HA 0.097 4.567 4.470 0.000 0.000 0.227 273 S C 2.108 176.667 174.600 -0.068 0.000 1.026 273 S CA 0.989 59.156 58.200 -0.055 0.000 0.981 273 S CB -1.004 62.179 63.200 -0.028 0.000 0.818 273 S HN 0.761 nan 8.310 nan 0.000 0.472 274 G N 1.436 110.186 108.800 -0.084 0.000 2.402 274 G HA2 -0.047 3.913 3.960 0.000 0.000 0.216 274 G HA3 -0.047 3.913 3.960 0.000 0.000 0.216 274 G C 1.572 176.421 174.900 -0.085 0.000 1.162 274 G CA 0.854 45.903 45.100 -0.085 0.000 0.777 274 G HN 0.557 nan 8.290 nan 0.000 0.539 275 A N 1.267 124.033 122.820 -0.089 0.000 1.908 275 A HA 0.198 4.519 4.320 0.000 0.000 0.218 275 A C 2.818 180.343 177.584 -0.097 0.000 1.181 275 A CA 2.412 54.395 52.037 -0.091 0.000 0.627 275 A CB -0.828 18.117 19.000 -0.091 0.000 0.818 275 A HN 0.806 nan 8.150 nan 0.000 0.445 276 A N -0.805 121.956 122.820 -0.098 0.000 1.930 276 A HA 0.032 4.352 4.320 0.000 0.000 0.217 276 A C 2.211 179.733 177.584 -0.103 0.000 1.175 276 A CA 1.754 53.725 52.037 -0.111 0.000 0.627 276 A CB -0.786 18.147 19.000 -0.111 0.000 0.815 276 A HN 0.394 nan 8.150 nan 0.000 0.443 277 V N -0.305 119.558 119.914 -0.084 0.000 2.453 277 V HA -0.162 3.958 4.120 0.000 0.000 0.247 277 V C 2.995 179.041 176.094 -0.080 0.000 1.048 277 V CA 1.607 63.863 62.300 -0.074 0.000 1.049 277 V CB -1.019 30.769 31.823 -0.058 0.000 0.672 277 V HN 0.594 nan 8.190 nan 0.000 0.457 278 A N 0.118 122.888 122.820 -0.083 0.000 1.972 278 A HA -0.110 4.211 4.320 0.000 0.000 0.219 278 A C 2.400 179.926 177.584 -0.096 0.000 1.169 278 A CA 1.952 53.939 52.037 -0.083 0.000 0.635 278 A CB -0.601 18.351 19.000 -0.080 0.000 0.810 278 A HN 0.554 nan 8.150 nan 0.000 0.446 279 A N -0.125 122.629 122.820 -0.109 0.000 1.898 279 A HA 0.196 4.516 4.320 0.000 0.000 0.216 279 A C 2.487 179.980 177.584 -0.153 0.000 1.181 279 A CA 1.887 53.845 52.037 -0.131 0.000 0.620 279 A CB -0.950 17.968 19.000 -0.138 0.000 0.819 279 A HN 1.028 nan 8.150 nan 0.000 0.442 280 A N -0.185 122.555 122.820 -0.134 0.000 1.933 280 A HA -0.044 4.277 4.320 0.000 0.000 0.218 280 A C 2.155 179.663 177.584 -0.126 0.000 1.175 280 A CA 1.465 53.422 52.037 -0.134 0.000 0.628 280 A CB -0.589 18.358 19.000 -0.088 0.000 0.814 280 A HN 0.476 nan 8.150 nan 0.000 0.444 281 L N -0.753 120.411 121.223 -0.100 0.000 2.046 281 L HA -0.214 4.126 4.340 0.000 0.000 0.208 281 L C 2.615 179.427 176.870 -0.096 0.000 1.077 281 L CA 1.714 56.505 54.840 -0.082 0.000 0.747 281 L CB -0.456 41.564 42.059 -0.066 0.000 0.896 281 L HN 0.369 nan 8.230 nan 0.000 0.432 282 K N 0.162 120.493 120.400 -0.116 0.000 2.026 282 K HA -0.151 4.169 4.320 0.000 0.000 0.208 282 K C 2.089 178.586 176.600 -0.171 0.000 1.048 282 K CA 1.203 57.417 56.287 -0.121 0.000 0.929 282 K CB -0.243 32.184 32.500 -0.120 0.000 0.713 282 K HN 0.259 nan 8.250 nan 0.000 0.439 283 L N 1.074 122.127 121.223 -0.282 0.000 2.131 283 L HA -0.200 4.140 4.340 0.000 0.000 0.210 283 L C 2.198 178.877 176.870 -0.318 0.000 1.092 283 L CA 1.187 55.711 54.840 -0.526 0.000 0.759 283 L CB -0.378 41.124 42.059 -0.927 0.000 0.903 283 L HN 0.253 nan 8.230 nan 0.000 0.435 284 Q N -0.136 119.570 119.800 -0.156 0.000 2.515 284 Q HA -0.139 4.201 4.340 0.000 0.000 0.212 284 Q C 1.511 177.516 176.000 0.008 0.000 0.970 284 Q CA 0.548 56.337 55.803 -0.022 0.000 0.941 284 Q CB 0.097 28.826 28.738 -0.015 0.000 0.998 284 Q HN 0.569 nan 8.270 nan 0.000 0.518 285 E N 0.677 120.866 120.200 -0.019 0.000 2.427 285 E HA -0.073 4.277 4.350 0.000 0.000 0.196 285 E C 0.117 176.739 176.600 0.037 0.000 1.028 285 E CA 0.092 56.493 56.400 0.001 0.000 0.864 285 E CB 0.277 29.966 29.700 -0.018 0.000 0.813 285 E HN 0.151 nan 8.360 nan 0.000 0.514 286 D N 0.966 121.414 120.400 0.081 0.000 2.232 286 D HA -0.029 4.611 4.640 0.000 0.000 0.242 286 D C 0.845 177.255 176.300 0.183 0.000 1.093 286 D CA -0.201 53.890 54.000 0.152 0.000 0.845 286 D CB 1.138 42.091 40.800 0.254 0.000 1.124 286 D HN 0.101 nan 8.370 nan 0.000 0.467 287 E N 1.524 121.786 120.200 0.104 0.000 2.267 287 E HA -0.223 4.128 4.350 0.000 0.000 0.197 287 E C 1.215 177.841 176.600 0.044 0.000 0.998 287 E CA 1.180 57.620 56.400 0.068 0.000 0.830 287 E CB -0.163 29.558 29.700 0.034 0.000 0.751 287 E HN 0.353 nan 8.360 nan 0.000 0.491 288 S N -0.167 115.546 115.700 0.022 0.000 2.515 288 S HA -0.046 4.424 4.470 0.000 0.000 0.231 288 S C 1.258 175.695 174.600 -0.271 0.000 0.987 288 S CA 0.295 58.412 58.200 -0.139 0.000 0.936 288 S CB -0.369 62.697 63.200 -0.224 0.000 0.766 288 S HN 0.317 nan 8.310 nan 0.000 0.528 289 F N 1.685 121.636 119.950 0.001 0.000 2.695 289 F HA 0.284 4.811 4.527 0.000 0.000 0.303 289 F C 2.297 178.097 175.800 0.001 0.000 1.091 289 F CA -0.079 57.922 58.000 0.002 0.000 1.300 289 F CB -0.462 38.538 39.000 -0.001 0.000 1.071 289 F HN 0.094 nan 8.300 nan 0.000 0.578 290 T N 0.104 114.738 114.554 0.133 0.000 2.653 290 T HA -0.271 4.079 4.350 0.000 0.000 0.268 290 T C 1.190 175.925 174.700 0.058 0.000 1.035 290 T CA 1.894 64.043 62.100 0.081 0.000 1.154 290 T CB -0.384 68.511 68.868 0.047 0.000 0.862 290 T HN 0.235 nan 8.240 nan 0.000 0.441 291 N N 0.550 119.272 118.700 0.036 0.000 2.321 291 N HA 0.196 4.936 4.740 0.000 0.000 0.242 291 N C -0.490 175.037 175.510 0.028 0.000 1.141 291 N CA -0.072 52.993 53.050 0.025 0.000 0.864 291 N CB 0.641 39.133 38.487 0.008 0.000 1.100 291 N HN 0.273 nan 8.380 nan 0.000 0.510 292 K N 0.517 120.950 120.400 0.056 0.000 2.110 292 K HA 0.305 4.625 4.320 0.000 0.000 0.263 292 K C -0.591 176.053 176.600 0.074 0.000 0.975 292 K CA -0.763 55.562 56.287 0.064 0.000 0.895 292 K CB 0.973 33.532 32.500 0.098 0.000 1.060 292 K HN 0.070 nan 8.250 nan 0.000 0.448 293 N N 2.833 121.569 118.700 0.059 0.000 2.422 293 N HA 0.228 4.968 4.740 0.000 0.000 0.264 293 N C -0.561 174.997 175.510 0.080 0.000 1.063 293 N CA -0.020 53.062 53.050 0.053 0.000 0.959 293 N CB 0.724 39.228 38.487 0.028 0.000 1.087 293 N HN 0.373 nan 8.380 nan 0.000 0.483 294 I N 2.134 122.750 120.570 0.077 0.000 2.339 294 I HA 0.251 4.421 4.170 0.000 0.000 0.290 294 I C -0.126 176.039 176.117 0.080 0.000 0.994 294 I CA -0.933 60.418 61.300 0.085 0.000 1.191 294 I CB 1.557 39.592 38.000 0.057 0.000 1.343 294 I HN -0.041 nan 8.210 nan 0.000 0.458 295 V N 7.526 127.517 119.914 0.128 0.000 2.394 295 V HA 0.396 4.516 4.120 0.000 0.000 0.282 295 V C 0.060 176.226 176.094 0.121 0.000 1.031 295 V CA -0.535 61.857 62.300 0.153 0.000 0.881 295 V CB 1.896 33.862 31.823 0.239 0.000 0.982 295 V HN 0.411 nan 8.190 nan 0.000 0.451 296 V N 5.611 125.559 119.914 0.057 0.000 2.680 296 V HA 0.507 4.627 4.120 0.000 0.000 0.309 296 V C -0.229 175.872 176.094 0.011 0.000 1.052 296 V CA -0.740 61.544 62.300 -0.027 0.000 0.908 296 V CB 2.189 33.983 31.823 -0.049 0.000 1.001 296 V HN 0.565 nan 8.190 nan 0.000 0.431 297 I N 4.967 125.519 120.570 -0.030 0.000 2.371 297 I HA 0.331 4.501 4.170 0.000 0.000 0.290 297 I C -0.142 175.972 176.117 -0.006 0.000 1.028 297 I CA -0.117 61.195 61.300 0.019 0.000 1.345 297 I CB 1.257 39.266 38.000 0.015 0.000 1.407 297 I HN 0.407 nan 8.210 nan 0.000 0.501 298 L N 8.672 129.908 121.223 0.021 0.000 2.297 298 L HA 0.269 4.610 4.340 0.000 0.000 0.277 298 L C -1.566 175.328 176.870 0.040 0.000 1.040 298 L CA -1.413 53.438 54.840 0.019 0.000 0.867 298 L CB 1.214 43.289 42.059 0.027 0.000 1.244 298 L HN 0.298 nan 8.230 nan 0.000 0.433 299 P HA -0.114 nan 4.420 nan 0.000 0.216 299 P C 0.277 177.636 177.300 0.099 0.000 1.150 299 P CA 0.918 64.054 63.100 0.059 0.000 0.837 299 P CB 0.331 32.057 31.700 0.043 0.000 0.786 300 S N -3.931 111.845 115.700 0.126 0.000 2.643 300 S HA 0.514 4.984 4.470 0.000 0.000 0.270 300 S C -0.764 173.961 174.600 0.209 0.000 1.166 300 S CA -0.797 57.517 58.200 0.190 0.000 0.815 300 S CB 1.232 64.604 63.200 0.286 0.000 1.139 300 S HN -0.062 nan 8.310 nan 0.000 0.472 301 S N -0.536 115.299 115.700 0.225 0.000 2.541 301 S HA 0.555 5.025 4.470 0.000 0.000 0.283 301 S C 1.452 176.233 174.600 0.303 0.000 1.196 301 S CA -0.085 58.232 58.200 0.195 0.000 1.062 301 S CB 0.468 63.733 63.200 0.109 0.000 1.009 301 S HN 1.317 nan 8.310 nan 0.000 0.502 302 G N 2.446 111.424 108.800 0.297 0.000 2.479 302 G HA2 -0.192 3.769 3.960 0.000 0.000 0.220 302 G HA3 -0.192 3.769 3.960 0.000 0.000 0.220 302 G C 1.074 176.242 174.900 0.446 0.000 1.115 302 G CA 0.887 46.268 45.100 0.468 0.000 0.757 302 G HN 0.882 nan 8.290 nan 0.000 0.560 303 E N 0.241 120.551 120.200 0.183 0.000 2.204 303 E HA -0.146 4.204 4.350 0.000 0.000 0.195 303 E C 2.341 178.873 176.600 -0.115 0.000 0.990 303 E CA 0.567 56.957 56.400 -0.017 0.000 0.821 303 E CB -0.099 29.556 29.700 -0.075 0.000 0.750 303 E HN 0.492 nan 8.360 nan 0.000 0.477 304 R N -0.709 119.694 120.500 -0.162 0.000 2.307 304 R HA -0.062 4.278 4.340 0.000 0.000 0.199 304 R C 0.175 176.085 176.300 -0.650 0.000 1.000 304 R CA 0.602 56.440 56.100 -0.437 0.000 1.023 304 R CB 0.196 30.157 30.300 -0.566 0.000 0.908 304 R HN 0.205 nan 8.270 nan 0.000 0.473 305 Y N -0.647 119.693 120.300 0.067 0.000 2.713 305 Y HA 0.226 4.776 4.550 0.000 0.000 0.269 305 Y C 0.836 176.797 175.900 0.103 0.000 1.106 305 Y CA -0.492 57.676 58.100 0.114 0.000 1.174 305 Y CB 0.376 38.948 38.460 0.186 0.000 1.186 305 Y HN -0.062 nan 8.280 nan 0.000 0.555 306 L N -0.625 120.546 121.223 -0.086 0.000 2.261 306 L HA -0.206 4.134 4.340 0.000 0.000 0.216 306 L C 1.507 178.313 176.870 -0.108 0.000 1.114 306 L CA 1.394 55.988 54.840 -0.409 0.000 0.777 306 L CB -0.091 41.704 42.059 -0.441 0.000 0.910 306 L HN 0.243 nan 8.230 nan 0.000 0.440 307 S N -1.739 113.973 115.700 0.021 0.000 2.556 307 S HA 0.030 4.501 4.470 0.000 0.000 0.216 307 S C 0.869 175.539 174.600 0.116 0.000 0.970 307 S CA 0.240 58.473 58.200 0.055 0.000 0.912 307 S CB -0.091 63.127 63.200 0.029 0.000 0.790 307 S HN 0.566 nan 8.310 nan 0.000 0.504 308 T N -0.970 113.701 114.554 0.196 0.000 2.880 308 T HA 0.712 5.062 4.350 0.000 0.000 0.279 308 T C 1.455 176.254 174.700 0.166 0.000 0.990 308 T CA -0.187 62.019 62.100 0.176 0.000 0.938 308 T CB 1.023 70.012 68.868 0.200 0.000 1.206 308 T HN -0.042 nan 8.240 nan 0.000 0.573 309 A N -0.189 122.687 122.820 0.094 0.000 2.070 309 A HA 0.052 4.372 4.320 0.000 0.000 0.220 309 A C 2.257 179.852 177.584 0.018 0.000 1.159 309 A CA 0.971 53.038 52.037 0.051 0.000 0.656 309 A CB -1.198 17.811 19.000 0.015 0.000 0.800 309 A HN 0.847 nan 8.150 nan 0.000 0.453 310 L N -1.827 119.406 121.223 0.018 0.000 2.051 310 L HA -0.206 4.134 4.340 0.000 0.000 0.214 310 L C 1.648 178.314 176.870 -0.339 0.000 1.076 310 L CA 1.852 56.593 54.840 -0.165 0.000 0.758 310 L CB -0.250 41.713 42.059 -0.161 0.000 0.890 310 L HN 0.512 nan 8.230 nan 0.000 0.433 311 F N -0.580 119.367 119.950 -0.005 0.000 2.695 311 F HA 0.302 4.829 4.527 0.000 0.000 0.303 311 F C 1.250 177.030 175.800 -0.033 0.000 1.091 311 F CA -0.221 57.764 58.000 -0.025 0.000 1.300 311 F CB -0.326 38.674 39.000 0.001 0.000 1.071 311 F HN -0.073 nan 8.300 nan 0.000 0.578 312 A N 0.223 123.107 122.820 0.108 0.000 2.511 312 A HA 0.203 4.524 4.320 0.000 0.000 0.242 312 A C 0.567 178.161 177.584 0.017 0.000 1.069 312 A CA -0.029 52.051 52.037 0.071 0.000 0.763 312 A CB -0.259 18.773 19.000 0.053 0.000 1.001 312 A HN 0.450 nan 8.150 nan 0.000 0.498 313 D N 0.855 121.274 120.400 0.032 0.000 2.705 313 D HA -0.144 4.497 4.640 0.000 0.000 0.240 313 D C 0.504 176.759 176.300 -0.075 0.000 1.137 313 D CA 0.953 54.957 54.000 0.007 0.000 0.677 313 D CB -1.166 39.635 40.800 0.002 0.000 1.049 313 D HN 0.584 nan 8.370 nan 0.000 0.427 314 L N -1.282 119.826 121.223 -0.191 0.000 2.354 314 L HA 0.089 4.429 4.340 0.000 0.000 0.212 314 L C 1.088 177.644 176.870 -0.524 0.000 1.091 314 L CA 0.723 55.304 54.840 -0.432 0.000 0.828 314 L CB 0.099 41.752 42.059 -0.677 0.000 0.973 314 L HN -0.011 nan 8.230 nan 0.000 0.461 315 F N 0.000 119.969 119.950 0.031 0.000 2.286 315 F HA 0.000 4.527 4.527 0.000 0.000 0.279 315 F CA 0.000 58.014 58.000 0.022 0.000 1.383 315 F CB 0.000 39.014 39.000 0.023 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574