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 1n2a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLFYKPGAC SLASHITLRE SGKDFTLVSV DLMKKRLENG DDYFAVNPKG DATA SEQUENCE QVPALLLDDG TLLTEGVAIM QYLADSVPDR QLLAPVNSIS RYKTIEWLNY DATA SEQUENCE IATELHKGFT PLFRPDTPEE YKPTVRAQLE KKLQYVNEAL KDEHWICGQR DATA SEQUENCE FTIADAYLFT VLRWAYAVKL NLEGLEHIAA FMQRMAERPE VQDALSAEGL DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.675 32.600 0.125 0.000 1.302 2 K N 3.229 123.668 120.400 0.066 0.000 2.378 2 K HA 0.658 4.976 4.320 -0.002 0.000 0.252 2 K C -1.686 174.896 176.600 -0.031 0.000 0.931 2 K CA -0.876 55.391 56.287 -0.034 0.000 0.794 2 K CB 2.667 35.059 32.500 -0.180 0.000 1.181 2 K HN 0.605 nan 8.250 nan 0.000 0.425 3 L N 4.117 125.297 121.223 -0.072 0.000 2.276 3 L HA 0.438 4.777 4.340 -0.002 0.000 0.286 3 L C -1.360 175.477 176.870 -0.055 0.000 1.024 3 L CA -0.186 54.642 54.840 -0.021 0.000 0.826 3 L CB 0.208 42.203 42.059 -0.107 0.000 1.211 3 L HN 0.416 nan 8.230 nan 0.000 0.422 4 F N 6.695 126.730 119.950 0.142 0.000 2.472 4 F HA 0.409 4.935 4.527 -0.002 0.000 0.364 4 F C -0.066 175.816 175.800 0.136 0.000 1.090 4 F CA 0.245 58.318 58.000 0.121 0.000 1.188 4 F CB 0.273 39.344 39.000 0.119 0.000 1.105 4 F HN 0.537 nan 8.300 nan 0.000 0.536 5 Y N 1.088 121.403 120.300 0.024 0.000 2.655 5 Y HA 0.647 5.196 4.550 -0.002 0.000 0.336 5 Y C -1.647 174.241 175.900 -0.020 0.000 1.154 5 Y CA -2.309 55.798 58.100 0.013 0.000 1.055 5 Y CB 1.406 39.864 38.460 -0.003 0.000 1.295 5 Y HN 0.463 nan 8.280 nan 0.000 0.465 6 K N 2.566 122.824 120.400 -0.237 0.000 2.397 6 K HA 0.578 4.896 4.320 -0.002 0.000 0.253 6 K C -3.141 173.427 176.600 -0.053 0.000 0.932 6 K CA -2.147 53.937 56.287 -0.338 0.000 0.795 6 K CB 2.073 34.479 32.500 -0.157 0.000 1.159 6 K HN 0.456 nan 8.250 nan 0.000 0.424 7 P HA -0.066 nan 4.420 nan 0.000 0.259 7 P C 0.401 177.783 177.300 0.137 0.000 1.163 7 P CA 1.570 64.781 63.100 0.185 0.000 0.760 7 P CB 0.453 32.219 31.700 0.110 0.000 0.762 8 G N 2.098 111.012 108.800 0.189 0.000 2.220 8 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.269 8 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.269 8 G C 0.622 175.690 174.900 0.279 0.000 0.977 8 G CA 0.232 45.439 45.100 0.179 0.000 0.634 8 G HN 0.851 nan 8.290 nan 0.000 0.539 9 A N -0.414 122.550 122.820 0.241 0.000 2.292 9 A HA 0.502 4.820 4.320 -0.002 0.000 0.265 9 A C 2.308 180.107 177.584 0.359 0.000 1.133 9 A CA 1.039 53.275 52.037 0.332 0.000 0.807 9 A CB -0.374 18.738 19.000 0.186 0.000 1.102 9 A HN 1.751 nan 8.150 nan 0.000 0.502 10 C N -0.968 118.578 119.300 0.411 0.000 2.410 10 C HA -0.080 4.379 4.460 -0.002 0.000 0.281 10 C C 2.631 177.712 174.990 0.153 0.000 1.318 10 C CA 1.069 60.192 59.018 0.174 0.000 1.776 10 C CB -2.128 25.676 27.740 0.107 0.000 1.942 10 C HN 0.977 nan 8.230 nan 0.000 0.508 11 S N 1.834 117.656 115.700 0.204 0.000 2.462 11 S HA -0.207 4.262 4.470 -0.002 0.000 0.243 11 S C 1.584 176.295 174.600 0.185 0.000 1.003 11 S CA 1.473 59.786 58.200 0.189 0.000 0.970 11 S CB -0.902 62.443 63.200 0.241 0.000 0.762 11 S HN 0.695 nan 8.310 nan 0.000 0.510 12 L N 1.860 123.199 121.223 0.192 0.000 2.187 12 L HA 0.088 4.427 4.340 -0.002 0.000 0.213 12 L C 2.496 179.446 176.870 0.134 0.000 1.100 12 L CA 1.430 56.382 54.840 0.187 0.000 0.765 12 L CB -1.122 41.025 42.059 0.147 0.000 0.904 12 L HN 0.330 nan 8.230 nan 0.000 0.437 13 A N -1.382 121.498 122.820 0.100 0.000 1.873 13 A HA -0.164 4.155 4.320 -0.002 0.000 0.215 13 A C 2.374 179.977 177.584 0.032 0.000 1.186 13 A CA 1.884 53.969 52.037 0.080 0.000 0.616 13 A CB -0.914 18.117 19.000 0.052 0.000 0.823 13 A HN 0.516 nan 8.150 nan 0.000 0.442 14 S N -1.524 114.184 115.700 0.012 0.000 2.383 14 S HA -0.161 4.308 4.470 -0.002 0.000 0.227 14 S C 1.821 176.406 174.600 -0.024 0.000 1.026 14 S CA 1.178 59.371 58.200 -0.013 0.000 0.981 14 S CB -0.570 62.627 63.200 -0.005 0.000 0.818 14 S HN 0.827 nan 8.310 nan 0.000 0.472 15 H N 0.834 119.836 119.070 -0.114 0.000 2.321 15 H HA 0.002 4.557 4.556 -0.002 0.000 0.300 15 H C 2.031 177.277 175.328 -0.136 0.000 1.087 15 H CA 1.448 57.382 56.048 -0.190 0.000 1.319 15 H CB -0.115 29.591 29.762 -0.093 0.000 1.379 15 H HN 0.301 nan 8.280 nan 0.000 0.501 16 I N 0.417 120.984 120.570 -0.006 0.000 2.208 16 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 16 I C 2.386 178.496 176.117 -0.011 0.000 1.097 16 I CA 1.563 62.835 61.300 -0.048 0.000 1.363 16 I CB -0.272 37.732 38.000 0.007 0.000 1.051 16 I HN 0.339 nan 8.210 nan 0.000 0.413 17 T N 1.084 115.637 114.554 -0.002 0.000 2.821 17 T HA -0.102 4.247 4.350 -0.002 0.000 0.267 17 T C 1.950 176.618 174.700 -0.053 0.000 1.046 17 T CA 1.114 63.210 62.100 -0.007 0.000 1.139 17 T CB -0.289 68.565 68.868 -0.024 0.000 0.871 17 T HN 0.216 nan 8.240 nan 0.000 0.454 18 L N 0.437 121.582 121.223 -0.130 0.000 2.012 18 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 18 L C 2.908 179.741 176.870 -0.062 0.000 1.073 18 L CA 1.566 56.270 54.840 -0.225 0.000 0.748 18 L CB -0.396 41.219 42.059 -0.739 0.000 0.891 18 L HN 0.166 nan 8.230 nan 0.000 0.431 19 R N -0.624 119.881 120.500 0.009 0.000 2.075 19 R HA -0.118 4.221 4.340 -0.002 0.000 0.232 19 R C 2.176 178.481 176.300 0.009 0.000 1.126 19 R CA 0.951 57.104 56.100 0.089 0.000 0.963 19 R CB -0.247 30.099 30.300 0.077 0.000 0.858 19 R HN 0.348 nan 8.270 nan 0.000 0.435 20 E N 0.622 120.808 120.200 -0.025 0.000 2.153 20 E HA -0.129 4.220 4.350 -0.002 0.000 0.194 20 E C 1.910 178.497 176.600 -0.022 0.000 0.988 20 E CA 1.571 57.946 56.400 -0.042 0.000 0.811 20 E CB -0.061 29.646 29.700 0.011 0.000 0.746 20 E HN 0.320 nan 8.360 nan 0.000 0.466 21 S N -0.711 114.980 115.700 -0.016 0.000 2.561 21 S HA 0.112 4.581 4.470 -0.002 0.000 0.225 21 S C 1.579 176.173 174.600 -0.010 0.000 0.977 21 S CA 0.771 58.956 58.200 -0.026 0.000 0.926 21 S CB 0.124 63.294 63.200 -0.050 0.000 0.769 21 S HN 0.295 nan 8.310 nan 0.000 0.533 22 G N 0.526 109.334 108.800 0.013 0.000 2.143 22 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.248 22 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.248 22 G C -0.118 174.815 174.900 0.055 0.000 0.991 22 G CA 0.287 45.403 45.100 0.026 0.000 0.689 22 G HN 0.608 nan 8.290 nan 0.000 0.522 23 K N 0.625 121.080 120.400 0.093 0.000 2.143 23 K HA 0.483 4.802 4.320 -0.002 0.000 0.272 23 K C -0.173 176.575 176.600 0.246 0.000 1.001 23 K CA -0.769 55.596 56.287 0.130 0.000 0.915 23 K CB 0.772 33.333 32.500 0.101 0.000 1.047 23 K HN 0.097 nan 8.250 nan 0.000 0.458 24 D N 1.950 122.448 120.400 0.163 0.000 2.341 24 D HA 0.299 4.938 4.640 -0.002 0.000 0.245 24 D C -0.541 175.919 176.300 0.266 0.000 1.106 24 D CA 0.282 54.351 54.000 0.115 0.000 0.905 24 D CB 0.446 41.259 40.800 0.021 0.000 1.202 24 D HN 0.296 nan 8.370 nan 0.000 0.426 25 F N -2.175 117.756 119.950 -0.032 0.000 2.773 25 F HA 0.509 5.035 4.527 -0.002 0.000 0.314 25 F C -1.029 174.719 175.800 -0.086 0.000 1.160 25 F CA -1.021 56.948 58.000 -0.051 0.000 0.920 25 F CB 1.003 39.971 39.000 -0.055 0.000 1.323 25 F HN -0.012 nan 8.300 nan 0.000 0.457 26 T N 2.587 117.160 114.554 0.031 0.000 2.797 26 T HA 0.621 4.969 4.350 -0.002 0.000 0.279 26 T C -0.621 174.059 174.700 -0.034 0.000 0.991 26 T CA -0.518 61.526 62.100 -0.094 0.000 0.979 26 T CB 1.309 70.127 68.868 -0.083 0.000 0.943 26 T HN 0.593 nan 8.240 nan 0.000 0.444 27 L N 3.455 124.608 121.223 -0.117 0.000 2.281 27 L HA 0.527 4.866 4.340 -0.002 0.000 0.285 27 L C -0.466 176.401 176.870 -0.005 0.000 1.074 27 L CA -0.714 54.038 54.840 -0.146 0.000 0.817 27 L CB 0.967 42.793 42.059 -0.388 0.000 1.168 27 L HN 0.325 nan 8.230 nan 0.000 0.434 28 V N 2.245 122.157 119.914 -0.002 0.000 2.350 28 V HA 0.291 4.410 4.120 -0.002 0.000 0.285 28 V C 0.200 176.305 176.094 0.019 0.000 1.014 28 V CA -0.667 61.586 62.300 -0.079 0.000 0.831 28 V CB 1.541 33.057 31.823 -0.511 0.000 1.000 28 V HN 0.859 nan 8.190 nan 0.000 0.433 29 S N 4.527 120.179 115.700 -0.080 0.000 2.565 29 S HA 0.713 5.181 4.470 -0.002 0.000 0.274 29 S C -0.473 173.952 174.600 -0.290 0.000 1.309 29 S CA -0.617 57.310 58.200 -0.456 0.000 1.043 29 S CB 1.685 64.600 63.200 -0.476 0.000 0.939 29 S HN 0.429 nan 8.310 nan 0.000 0.504 30 V N 2.507 122.194 119.914 -0.378 0.000 2.495 30 V HA 0.353 4.472 4.120 -0.002 0.000 0.298 30 V C -0.229 175.701 176.094 -0.273 0.000 1.031 30 V CA -0.869 61.217 62.300 -0.356 0.000 0.871 30 V CB 1.731 33.175 31.823 -0.632 0.000 0.988 30 V HN 0.997 nan 8.190 nan 0.000 0.432 31 D N 3.849 124.135 120.400 -0.190 0.000 2.338 31 D HA 0.206 4.845 4.640 -0.002 0.000 0.255 31 D C 0.878 177.102 176.300 -0.126 0.000 1.237 31 D CA 0.079 54.000 54.000 -0.132 0.000 0.883 31 D CB 1.342 42.094 40.800 -0.080 0.000 1.087 31 D HN 0.469 nan 8.370 nan 0.000 0.485 32 L N 3.762 124.917 121.223 -0.114 0.000 2.240 32 L HA -0.066 4.272 4.340 -0.002 0.000 0.211 32 L C 2.458 179.305 176.870 -0.039 0.000 1.106 32 L CA 0.252 55.043 54.840 -0.082 0.000 0.793 32 L CB -0.237 41.786 42.059 -0.060 0.000 0.927 32 L HN 0.495 nan 8.230 nan 0.000 0.446 33 M N 0.564 120.146 119.600 -0.030 0.000 2.080 33 M HA -0.247 4.231 4.480 -0.002 0.000 0.260 33 M C 2.109 178.416 176.300 0.012 0.000 1.068 33 M CA 1.924 57.222 55.300 -0.003 0.000 1.109 33 M CB -0.139 32.456 32.600 -0.008 0.000 1.342 33 M HN 0.139 nan 8.290 nan 0.000 0.405 34 K N -0.209 120.191 120.400 -0.001 0.000 2.358 34 K HA -0.007 4.312 4.320 -0.002 0.000 0.197 34 K C -0.028 176.583 176.600 0.019 0.000 1.025 34 K CA 0.153 56.452 56.287 0.020 0.000 1.104 34 K CB 0.405 32.913 32.500 0.012 0.000 0.855 34 K HN -0.003 nan 8.250 nan 0.000 0.531 35 K N 1.005 121.384 120.400 -0.034 0.000 3.156 35 K HA -0.190 4.128 4.320 -0.002 0.000 0.266 35 K C -1.037 175.554 176.600 -0.014 0.000 0.966 35 K CA 0.636 56.865 56.287 -0.097 0.000 0.719 35 K CB -1.062 31.260 32.500 -0.296 0.000 1.333 35 K HN 0.291 nan 8.250 nan 0.000 0.468 36 R N -0.244 120.246 120.500 -0.017 0.000 2.750 36 R HA 0.546 4.885 4.340 -0.002 0.000 0.281 36 R C -0.016 176.274 176.300 -0.017 0.000 0.972 36 R CA -0.969 55.141 56.100 0.016 0.000 0.912 36 R CB 1.200 31.514 30.300 0.024 0.000 1.187 36 R HN 0.049 nan 8.270 nan 0.000 0.464 37 L N 1.587 122.827 121.223 0.030 0.000 2.479 37 L HA 0.220 4.559 4.340 -0.002 0.000 0.249 37 L C 1.457 178.332 176.870 0.008 0.000 1.178 37 L CA -0.263 54.592 54.840 0.024 0.000 0.811 37 L CB 0.511 42.632 42.059 0.103 0.000 1.187 37 L HN 0.702 nan 8.230 nan 0.000 0.480 38 E N 0.685 120.885 120.200 0.000 0.000 2.110 38 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 38 E C 1.334 177.943 176.600 0.015 0.000 0.988 38 E CA 1.627 58.027 56.400 -0.001 0.000 0.804 38 E CB -0.224 29.473 29.700 -0.006 0.000 0.745 38 E HN 0.720 nan 8.360 nan 0.000 0.458 39 N N -0.558 118.160 118.700 0.030 0.000 2.521 39 N HA -0.023 4.716 4.740 -0.002 0.000 0.188 39 N C 1.221 176.754 175.510 0.038 0.000 1.146 39 N CA 0.505 53.575 53.050 0.035 0.000 0.893 39 N CB 0.496 39.009 38.487 0.042 0.000 0.975 39 N HN 0.162 nan 8.380 nan 0.000 0.451 40 G N 0.400 109.224 108.800 0.039 0.000 2.241 40 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.244 40 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.244 40 G C -0.408 174.523 174.900 0.053 0.000 0.998 40 G CA 0.163 45.286 45.100 0.039 0.000 0.621 40 G HN 0.478 nan 8.290 nan 0.000 0.519 41 D N 1.176 121.616 120.400 0.067 0.000 2.419 41 D HA 0.406 5.045 4.640 -0.002 0.000 0.236 41 D C 0.332 176.688 176.300 0.094 0.000 1.165 41 D CA 0.179 54.227 54.000 0.080 0.000 0.882 41 D CB 0.532 41.390 40.800 0.097 0.000 1.201 41 D HN 0.212 nan 8.370 nan 0.000 0.443 42 D N 0.609 121.064 120.400 0.093 0.000 2.338 42 D HA -0.052 4.587 4.640 -0.002 0.000 0.255 42 D C 0.389 176.752 176.300 0.105 0.000 1.237 42 D CA -0.154 53.914 54.000 0.112 0.000 0.883 42 D CB 0.187 41.061 40.800 0.122 0.000 1.087 42 D HN 0.307 nan 8.370 nan 0.000 0.485 43 Y N 4.813 125.073 120.300 -0.067 0.000 2.293 43 Y HA -0.118 4.431 4.550 -0.002 0.000 0.291 43 Y C 1.395 177.189 175.900 -0.176 0.000 1.137 43 Y CA 1.260 59.261 58.100 -0.166 0.000 1.202 43 Y CB -0.470 37.850 38.460 -0.233 0.000 0.990 43 Y HN 0.522 nan 8.280 nan 0.000 0.537 44 F N -0.100 119.731 119.950 -0.198 0.000 2.192 44 F HA -0.302 4.224 4.527 -0.001 0.000 0.301 44 F C 2.513 178.170 175.800 -0.238 0.000 1.079 44 F CA 1.023 58.879 58.000 -0.241 0.000 1.303 44 F CB -0.502 38.436 39.000 -0.103 0.000 1.024 44 F HN 0.178 nan 8.300 nan 0.000 0.494 45 A N -0.678 122.139 122.820 -0.004 0.000 2.066 45 A HA -0.039 4.280 4.320 -0.002 0.000 0.218 45 A C 2.188 179.693 177.584 -0.131 0.000 1.157 45 A CA 1.387 53.398 52.037 -0.043 0.000 0.670 45 A CB -0.757 18.242 19.000 -0.001 0.000 0.804 45 A HN 0.194 nan 8.150 nan 0.000 0.453 46 V N 0.147 119.896 119.914 -0.275 0.000 2.326 46 V HA -0.002 4.117 4.120 -0.002 0.000 0.238 46 V C 0.816 176.637 176.094 -0.455 0.000 1.038 46 V CA 1.482 63.551 62.300 -0.385 0.000 1.032 46 V CB -0.530 30.950 31.823 -0.572 0.000 0.675 46 V HN 0.638 nan 8.190 nan 0.000 0.467 47 N N 0.471 118.724 118.700 -0.744 0.000 2.518 47 N HA 0.278 5.017 4.740 -0.002 0.000 0.254 47 N C -2.113 173.191 175.510 -0.343 0.000 0.979 47 N CA -2.279 50.451 53.050 -0.533 0.000 0.930 47 N CB 1.968 40.090 38.487 -0.608 0.000 1.152 47 N HN -0.020 nan 8.380 nan 0.000 0.505 48 P HA -0.104 nan 4.420 nan 0.000 0.221 48 P C 0.386 177.783 177.300 0.162 0.000 1.145 48 P CA 1.294 64.427 63.100 0.054 0.000 0.795 48 P CB 0.335 32.031 31.700 -0.007 0.000 0.775 49 K N -1.358 119.081 120.400 0.064 0.000 2.439 49 K HA 0.124 4.443 4.320 -0.002 0.000 0.197 49 K C 1.379 178.076 176.600 0.162 0.000 1.041 49 K CA 0.702 57.055 56.287 0.110 0.000 0.970 49 K CB -0.621 31.913 32.500 0.057 0.000 0.773 49 K HN 0.125 nan 8.250 nan 0.000 0.479 50 G N 2.027 110.833 108.800 0.009 0.000 2.179 50 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.257 50 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.257 50 G C -0.308 174.630 174.900 0.062 0.000 1.010 50 G CA 0.400 45.352 45.100 -0.247 0.000 0.736 50 G HN 0.377 nan 8.290 nan 0.000 0.513 51 Q N -1.129 118.769 119.800 0.164 0.000 2.351 51 Q HA 0.688 5.027 4.340 -0.002 0.000 0.273 51 Q C 0.323 176.493 176.000 0.284 0.000 1.077 51 Q CA -0.664 55.260 55.803 0.203 0.000 0.843 51 Q CB 2.795 31.628 28.738 0.159 0.000 1.367 51 Q HN 0.691 nan 8.270 nan 0.000 0.449 52 V N -1.382 118.653 119.914 0.202 0.000 2.713 52 V HA 0.694 4.813 4.120 -0.002 0.000 0.307 52 V C -2.429 173.797 176.094 0.219 0.000 1.052 52 V CA -2.048 60.372 62.300 0.201 0.000 0.967 52 V CB 1.022 32.913 31.823 0.113 0.000 1.019 52 V HN 0.670 nan 8.190 nan 0.000 0.459 53 P HA 0.678 nan 4.420 nan 0.000 0.278 53 P C -0.858 176.577 177.300 0.225 0.000 1.258 53 P CA -0.425 62.803 63.100 0.213 0.000 0.811 53 P CB 1.812 33.609 31.700 0.161 0.000 1.063 54 A N 1.145 124.141 122.820 0.293 0.000 2.449 54 A HA 0.634 4.953 4.320 -0.002 0.000 0.302 54 A C -1.670 176.107 177.584 0.321 0.000 1.048 54 A CA -0.629 51.560 52.037 0.252 0.000 0.708 54 A CB 1.233 20.353 19.000 0.200 0.000 1.274 54 A HN 0.486 nan 8.150 nan 0.000 0.410 55 L N 2.393 123.735 121.223 0.197 0.000 2.343 55 L HA 0.570 4.909 4.340 -0.002 0.000 0.278 55 L C -1.178 175.773 176.870 0.135 0.000 0.996 55 L CA -0.372 54.565 54.840 0.162 0.000 0.831 55 L CB 1.314 43.417 42.059 0.074 0.000 1.232 55 L HN 0.717 nan 8.230 nan 0.000 0.413 56 L N 6.198 127.542 121.223 0.202 0.000 2.265 56 L HA 0.462 4.801 4.340 -0.002 0.000 0.289 56 L C -0.660 176.268 176.870 0.096 0.000 1.033 56 L CA -0.518 54.419 54.840 0.163 0.000 0.814 56 L CB 1.036 43.272 42.059 0.294 0.000 1.203 56 L HN 0.652 nan 8.230 nan 0.000 0.423 57 L N 3.532 124.778 121.223 0.039 0.000 2.456 57 L HA 0.169 4.508 4.340 -0.002 0.000 0.257 57 L C 1.060 177.960 176.870 0.050 0.000 1.162 57 L CA -0.699 54.162 54.840 0.034 0.000 0.808 57 L CB 0.535 42.581 42.059 -0.022 0.000 1.136 57 L HN 0.571 nan 8.230 nan 0.000 0.466 58 D N 0.621 121.056 120.400 0.057 0.000 2.182 58 D HA -0.174 4.465 4.640 -0.002 0.000 0.201 58 D C 1.207 177.532 176.300 0.041 0.000 0.986 58 D CA 1.319 55.351 54.000 0.052 0.000 0.847 58 D CB -0.081 40.751 40.800 0.054 0.000 0.942 58 D HN 0.628 nan 8.370 nan 0.000 0.467 59 D N -1.353 119.068 120.400 0.034 0.000 2.328 59 D HA 0.124 4.763 4.640 -0.002 0.000 0.226 59 D C 1.475 177.787 176.300 0.019 0.000 1.066 59 D CA 0.712 54.727 54.000 0.025 0.000 0.861 59 D CB -0.029 40.785 40.800 0.023 0.000 0.912 59 D HN 0.199 nan 8.370 nan 0.000 0.521 60 G N -0.381 108.433 108.800 0.024 0.000 2.195 60 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.246 60 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.246 60 G C 0.472 175.376 174.900 0.008 0.000 0.984 60 G CA 0.238 45.352 45.100 0.023 0.000 0.633 60 G HN 0.457 nan 8.290 nan 0.000 0.525 61 T N 2.253 116.801 114.554 -0.010 0.000 2.908 61 T HA 0.392 4.740 4.350 -0.002 0.000 0.301 61 T C 0.237 174.916 174.700 -0.034 0.000 1.019 61 T CA 0.263 62.341 62.100 -0.036 0.000 1.152 61 T CB 1.470 70.293 68.868 -0.076 0.000 0.966 61 T HN 0.324 nan 8.240 nan 0.000 0.540 62 L N 4.905 126.107 121.223 -0.035 0.000 2.287 62 L HA 0.443 4.782 4.340 -0.002 0.000 0.287 62 L C -1.134 175.709 176.870 -0.045 0.000 1.022 62 L CA -0.770 54.054 54.840 -0.026 0.000 0.814 62 L CB 1.193 43.230 42.059 -0.036 0.000 1.217 62 L HN 0.437 nan 8.230 nan 0.000 0.420 63 L N 4.438 125.634 121.223 -0.044 0.000 2.307 63 L HA 0.593 4.932 4.340 -0.002 0.000 0.284 63 L C 0.634 177.505 176.870 0.002 0.000 1.023 63 L CA -0.126 54.685 54.840 -0.048 0.000 0.810 63 L CB 1.858 43.854 42.059 -0.104 0.000 1.231 63 L HN 0.713 nan 8.230 nan 0.000 0.423 64 T N -0.204 114.355 114.554 0.008 0.000 2.910 64 T HA 0.787 5.136 4.350 -0.002 0.000 0.287 64 T C -1.003 173.722 174.700 0.042 0.000 1.050 64 T CA -0.762 61.359 62.100 0.036 0.000 1.011 64 T CB 2.017 70.900 68.868 0.026 0.000 1.195 64 T HN 0.461 nan 8.240 nan 0.000 0.540 65 E N -0.778 119.459 120.200 0.062 0.000 7.468 65 E HA -0.114 4.235 4.350 -0.002 0.000 0.282 65 E C 0.835 177.462 176.600 0.045 0.000 0.816 65 E CA 0.622 57.060 56.400 0.064 0.000 1.479 65 E CB -1.448 28.283 29.700 0.053 0.000 0.915 65 E HN 1.112 nan 8.360 nan 0.000 0.264 66 G N 1.981 110.804 108.800 0.039 0.000 2.440 66 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.218 66 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.218 66 G C 1.466 176.293 174.900 -0.121 0.000 1.154 66 G CA 0.986 46.053 45.100 -0.054 0.000 0.767 66 G HN 0.372 nan 8.290 nan 0.000 0.552 67 V N 1.462 121.308 119.914 -0.114 0.000 2.332 67 V HA -0.181 3.938 4.120 -0.002 0.000 0.248 67 V C 3.307 179.403 176.094 0.003 0.000 1.055 67 V CA 2.172 64.435 62.300 -0.061 0.000 1.038 67 V CB -0.800 31.048 31.823 0.042 0.000 0.651 67 V HN 0.506 nan 8.190 nan 0.000 0.450 68 A N -0.341 122.495 122.820 0.027 0.000 1.898 68 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 68 A C 2.161 179.789 177.584 0.074 0.000 1.181 68 A CA 1.708 53.776 52.037 0.051 0.000 0.620 68 A CB -0.506 18.520 19.000 0.044 0.000 0.819 68 A HN 0.489 nan 8.150 nan 0.000 0.442 69 I N -0.573 120.031 120.570 0.056 0.000 2.208 69 I HA -0.337 3.832 4.170 -0.002 0.000 0.245 69 I C 2.730 178.910 176.117 0.105 0.000 1.097 69 I CA 1.716 63.071 61.300 0.092 0.000 1.363 69 I CB -0.261 37.771 38.000 0.053 0.000 1.051 69 I HN 0.350 nan 8.210 nan 0.000 0.413 70 M N -0.622 118.992 119.600 0.023 0.000 2.175 70 M HA -0.207 4.272 4.480 -0.002 0.000 0.264 70 M C 2.328 178.627 176.300 -0.001 0.000 1.063 70 M CA 1.607 56.900 55.300 -0.011 0.000 1.119 70 M CB -0.359 32.202 32.600 -0.066 0.000 1.377 70 M HN 0.265 nan 8.290 nan 0.000 0.415 71 Q N -0.659 119.156 119.800 0.025 0.000 2.079 71 Q HA -0.206 4.133 4.340 -0.002 0.000 0.200 71 Q C 1.991 178.010 176.000 0.033 0.000 0.974 71 Q CA 1.742 57.558 55.803 0.021 0.000 0.840 71 Q CB -0.424 28.339 28.738 0.042 0.000 0.898 71 Q HN 0.605 nan 8.270 nan 0.000 0.430 72 Y N 1.512 121.805 120.300 -0.011 0.000 2.128 72 Y HA -0.261 4.288 4.550 -0.002 0.000 0.284 72 Y C 1.911 177.804 175.900 -0.012 0.000 1.154 72 Y CA 1.498 59.594 58.100 -0.006 0.000 1.149 72 Y CB -0.259 38.200 38.460 -0.001 0.000 0.976 72 Y HN -0.013 nan 8.280 nan 0.000 0.505 73 L N 0.003 121.079 121.223 -0.245 0.000 2.056 73 L HA -0.177 4.162 4.340 -0.002 0.000 0.207 73 L C 2.860 179.588 176.870 -0.237 0.000 1.078 73 L CA 1.058 55.705 54.840 -0.322 0.000 0.749 73 L CB -0.940 41.057 42.059 -0.104 0.000 0.901 73 L HN 0.398 nan 8.230 nan 0.000 0.433 74 A N -0.284 122.449 122.820 -0.145 0.000 1.898 74 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 74 A C 1.891 179.402 177.584 -0.122 0.000 1.181 74 A CA 1.838 53.808 52.037 -0.110 0.000 0.620 74 A CB -0.448 18.501 19.000 -0.084 0.000 0.819 74 A HN 0.318 nan 8.150 nan 0.000 0.442 75 D N -0.115 120.204 120.400 -0.135 0.000 2.219 75 D HA -0.100 4.539 4.640 -0.002 0.000 0.205 75 D C 2.347 178.567 176.300 -0.134 0.000 0.970 75 D CA 1.479 55.414 54.000 -0.108 0.000 0.851 75 D CB -0.207 40.549 40.800 -0.073 0.000 0.943 75 D HN 0.575 nan 8.370 nan 0.000 0.488 76 S N -0.116 115.450 115.700 -0.224 0.000 2.447 76 S HA -0.090 4.379 4.470 -0.002 0.000 0.233 76 S C 1.145 175.671 174.600 -0.124 0.000 1.006 76 S CA 0.615 58.690 58.200 -0.208 0.000 0.957 76 S CB -0.155 62.843 63.200 -0.337 0.000 0.773 76 S HN 0.088 nan 8.310 nan 0.000 0.507 77 V N -1.986 117.864 119.914 -0.108 0.000 2.405 77 V HA 0.508 4.627 4.120 -0.002 0.000 0.253 77 V C -2.003 174.058 176.094 -0.056 0.000 0.963 77 V CA -1.624 60.634 62.300 -0.070 0.000 1.003 77 V CB 0.801 32.585 31.823 -0.065 0.000 1.251 77 V HN 0.035 nan 8.190 nan 0.000 0.520 78 P HA -0.097 nan 4.420 nan 0.000 0.219 78 P C 0.793 178.074 177.300 -0.031 0.000 1.146 78 P CA 1.275 64.350 63.100 -0.041 0.000 0.808 78 P CB 0.431 32.111 31.700 -0.033 0.000 0.779 79 D N -0.243 120.141 120.400 -0.027 0.000 2.218 79 D HA -0.128 4.511 4.640 -0.002 0.000 0.204 79 D C 2.049 178.337 176.300 -0.020 0.000 0.976 79 D CA 0.833 54.821 54.000 -0.020 0.000 0.853 79 D CB -0.489 40.300 40.800 -0.018 0.000 0.939 79 D HN 0.108 nan 8.370 nan 0.000 0.481 80 R N 0.681 121.167 120.500 -0.024 0.000 2.235 80 R HA 0.000 4.339 4.340 -0.002 0.000 0.213 80 R C 0.290 176.581 176.300 -0.014 0.000 1.059 80 R CA 0.343 56.432 56.100 -0.019 0.000 0.997 80 R CB -0.119 30.169 30.300 -0.021 0.000 0.884 80 R HN 0.051 nan 8.270 nan 0.000 0.462 81 Q N -0.599 119.186 119.800 -0.024 0.000 2.475 81 Q HA -0.213 4.126 4.340 -0.002 0.000 0.280 81 Q C 0.236 176.209 176.000 -0.045 0.000 1.234 81 Q CA 0.535 56.320 55.803 -0.031 0.000 0.873 81 Q CB -1.899 26.828 28.738 -0.019 0.000 1.256 81 Q HN 0.389 nan 8.270 nan 0.000 0.475 82 L N -0.712 120.482 121.223 -0.049 0.000 2.465 82 L HA 0.068 4.407 4.340 -0.002 0.000 0.224 82 L C 0.466 177.264 176.870 -0.121 0.000 1.145 82 L CA 0.451 55.241 54.840 -0.083 0.000 0.834 82 L CB 0.162 42.188 42.059 -0.054 0.000 0.944 82 L HN 0.313 nan 8.230 nan 0.000 0.451 83 L N -0.715 120.450 121.223 -0.096 0.000 2.641 83 L HA 0.565 4.904 4.340 -0.002 0.000 0.261 83 L C -0.251 176.564 176.870 -0.092 0.000 0.926 83 L CA -0.437 54.342 54.840 -0.101 0.000 0.917 83 L CB 1.175 43.176 42.059 -0.096 0.000 1.361 83 L HN -0.108 nan 8.230 nan 0.000 0.417 84 A N 5.325 128.087 122.820 -0.097 0.000 2.429 84 A HA 0.646 4.965 4.320 -0.002 0.000 0.242 84 A C -2.387 175.140 177.584 -0.095 0.000 1.088 84 A CA -0.634 51.353 52.037 -0.082 0.000 0.784 84 A CB -0.786 18.170 19.000 -0.073 0.000 1.038 84 A HN 0.603 nan 8.150 nan 0.000 0.501 85 P HA 0.178 nan 4.420 nan 0.000 0.272 85 P C 0.044 177.311 177.300 -0.055 0.000 1.223 85 P CA -0.325 62.747 63.100 -0.047 0.000 0.784 85 P CB 0.442 32.132 31.700 -0.017 0.000 0.923 86 V N 3.160 123.060 119.914 -0.024 0.000 2.843 86 V HA -0.184 3.935 4.120 -0.002 0.000 0.305 86 V C 0.839 176.997 176.094 0.107 0.000 1.120 86 V CA 1.418 63.741 62.300 0.039 0.000 1.254 86 V CB -1.366 30.496 31.823 0.065 0.000 0.901 86 V HN 0.799 nan 8.190 nan 0.000 0.503 87 N N 1.748 120.611 118.700 0.271 0.000 2.955 87 N HA -0.183 4.556 4.740 -0.002 0.000 0.230 87 N C 0.131 175.805 175.510 0.273 0.000 0.891 87 N CA 1.066 54.299 53.050 0.306 0.000 1.002 87 N CB -0.943 37.630 38.487 0.143 0.000 1.063 87 N HN 1.067 nan 8.380 nan 0.000 0.601 88 S N 0.023 115.819 115.700 0.160 0.000 2.523 88 S HA 0.374 4.843 4.470 -0.002 0.000 0.275 88 S C 1.194 175.878 174.600 0.141 0.000 1.281 88 S CA -0.713 57.546 58.200 0.098 0.000 1.050 88 S CB 1.712 64.924 63.200 0.020 0.000 0.937 88 S HN 0.247 nan 8.310 nan 0.000 0.492 89 I N 4.001 124.671 120.570 0.166 0.000 2.194 89 I HA -0.186 3.982 4.170 -0.002 0.000 0.246 89 I C 2.564 178.752 176.117 0.118 0.000 1.093 89 I CA 2.306 63.724 61.300 0.196 0.000 1.355 89 I CB -0.864 37.211 38.000 0.125 0.000 1.046 89 I HN 0.986 nan 8.210 nan 0.000 0.413 90 S N 0.466 116.195 115.700 0.048 0.000 2.419 90 S HA -0.274 4.194 4.470 -0.002 0.000 0.233 90 S C 2.352 176.922 174.600 -0.050 0.000 1.016 90 S CA 1.255 59.466 58.200 0.018 0.000 0.974 90 S CB -0.759 62.446 63.200 0.008 0.000 0.786 90 S HN 0.602 nan 8.310 nan 0.000 0.492 91 R N -0.193 120.206 120.500 -0.168 0.000 2.083 91 R HA -0.144 4.195 4.340 -0.002 0.000 0.237 91 R C 1.844 177.911 176.300 -0.388 0.000 1.137 91 R CA 2.069 57.949 56.100 -0.367 0.000 0.951 91 R CB -0.478 29.432 30.300 -0.649 0.000 0.851 91 R HN 0.649 nan 8.270 nan 0.000 0.434 92 Y N 0.114 120.439 120.300 0.042 0.000 2.395 92 Y HA 0.015 4.564 4.550 -0.002 0.000 0.293 92 Y C 2.369 178.302 175.900 0.056 0.000 1.123 92 Y CA 0.532 58.658 58.100 0.043 0.000 1.227 92 Y CB 0.136 38.613 38.460 0.029 0.000 1.012 92 Y HN -0.081 nan 8.280 nan 0.000 0.552 93 K N -0.103 120.381 120.400 0.140 0.000 2.057 93 K HA -0.109 4.210 4.320 -0.002 0.000 0.206 93 K C 1.952 178.680 176.600 0.213 0.000 1.050 93 K CA 1.657 58.035 56.287 0.152 0.000 0.935 93 K CB -0.658 31.931 32.500 0.148 0.000 0.715 93 K HN 0.262 nan 8.250 nan 0.000 0.439 94 T N 2.375 117.016 114.554 0.145 0.000 2.665 94 T HA -0.138 4.210 4.350 -0.002 0.000 0.268 94 T C 1.883 176.686 174.700 0.170 0.000 1.035 94 T CA 1.172 63.362 62.100 0.149 0.000 1.151 94 T CB -0.114 68.768 68.868 0.024 0.000 0.862 94 T HN 0.023 nan 8.240 nan 0.000 0.438 95 I N 1.382 122.016 120.570 0.106 0.000 2.286 95 I HA -0.101 4.068 4.170 -0.002 0.000 0.248 95 I C 2.492 178.695 176.117 0.144 0.000 1.115 95 I CA 1.041 62.417 61.300 0.127 0.000 1.392 95 I CB -1.330 36.749 38.000 0.131 0.000 1.065 95 I HN 0.421 nan 8.210 nan 0.000 0.418 96 E N 0.077 120.344 120.200 0.112 0.000 2.058 96 E HA -0.265 4.084 4.350 -0.002 0.000 0.194 96 E C 2.370 178.947 176.600 -0.039 0.000 0.997 96 E CA 1.689 58.096 56.400 0.012 0.000 0.801 96 E CB -0.263 29.404 29.700 -0.056 0.000 0.746 96 E HN 0.466 nan 8.360 nan 0.000 0.450 97 W N 0.896 122.262 121.300 0.111 0.000 2.335 97 W HA -0.171 4.488 4.660 -0.002 0.000 0.311 97 W C 2.312 178.945 176.519 0.190 0.000 1.213 97 W CA 0.967 58.391 57.345 0.131 0.000 1.274 97 W CB -0.349 29.147 29.460 0.061 0.000 1.148 97 W HN 0.148 nan 8.180 nan 0.000 0.498 98 L N -0.234 121.226 121.223 0.394 0.000 2.042 98 L HA -0.286 4.053 4.340 -0.002 0.000 0.210 98 L C 2.157 179.236 176.870 0.349 0.000 1.076 98 L CA 1.762 56.843 54.840 0.401 0.000 0.749 98 L CB -1.047 41.196 42.059 0.306 0.000 0.893 98 L HN 0.071 nan 8.230 nan 0.000 0.432 99 N N -0.807 118.034 118.700 0.235 0.000 2.216 99 N HA -0.235 4.503 4.740 -0.002 0.000 0.183 99 N C 1.848 177.440 175.510 0.138 0.000 1.017 99 N CA 0.898 54.051 53.050 0.171 0.000 0.861 99 N CB -0.197 38.356 38.487 0.111 0.000 0.986 99 N HN 0.306 nan 8.380 nan 0.000 0.428 100 Y N 0.854 121.162 120.300 0.013 0.000 2.128 100 Y HA -0.151 4.398 4.550 -0.002 0.000 0.284 100 Y C 1.888 177.817 175.900 0.049 0.000 1.154 100 Y CA 1.732 59.815 58.100 -0.029 0.000 1.149 100 Y CB -0.290 38.056 38.460 -0.190 0.000 0.976 100 Y HN 0.092 nan 8.280 nan 0.000 0.505 101 I N 0.190 120.851 120.570 0.152 0.000 2.179 101 I HA -0.344 3.825 4.170 -0.002 0.000 0.242 101 I C 2.726 178.755 176.117 -0.146 0.000 1.088 101 I CA 1.257 62.515 61.300 -0.070 0.000 1.357 101 I CB -0.832 37.034 38.000 -0.223 0.000 1.051 101 I HN 0.369 nan 8.210 nan 0.000 0.409 102 A N 0.797 123.654 122.820 0.062 0.000 1.865 102 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 102 A C 2.450 180.081 177.584 0.078 0.000 1.191 102 A CA 2.848 55.027 52.037 0.236 0.000 0.623 102 A CB -1.214 17.992 19.000 0.344 0.000 0.826 102 A HN 0.534 nan 8.150 nan 0.000 0.444 103 T N -3.572 110.978 114.554 -0.006 0.000 2.976 103 T HA 0.044 4.393 4.350 -0.002 0.000 0.257 103 T C 1.546 176.175 174.700 -0.119 0.000 1.051 103 T CA 1.133 63.203 62.100 -0.050 0.000 1.141 103 T CB -0.064 68.778 68.868 -0.043 0.000 0.881 103 T HN 0.369 nan 8.240 nan 0.000 0.461 104 E N 1.117 121.151 120.200 -0.277 0.000 2.166 104 E HA 0.275 4.623 4.350 -0.002 0.000 0.192 104 E C 2.224 178.668 176.600 -0.259 0.000 0.967 104 E CA 0.465 56.634 56.400 -0.384 0.000 0.840 104 E CB -0.018 29.202 29.700 -0.799 0.000 0.795 104 E HN 0.496 nan 8.360 nan 0.000 0.470 105 L N -0.496 120.611 121.223 -0.192 0.000 2.276 105 L HA 0.101 4.440 4.340 -0.002 0.000 0.194 105 L C 2.673 179.756 176.870 0.354 0.000 1.099 105 L CA 0.449 55.336 54.840 0.079 0.000 0.800 105 L CB -0.855 41.265 42.059 0.102 0.000 0.994 105 L HN 0.143 nan 8.230 nan 0.000 0.475 106 H N 0.984 120.156 119.070 0.170 0.000 2.265 106 H HA -0.194 4.361 4.556 -0.002 0.000 0.293 106 H C 1.759 177.293 175.328 0.343 0.000 1.089 106 H CA 1.490 57.752 56.048 0.356 0.000 1.244 106 H CB 0.402 30.307 29.762 0.239 0.000 1.355 106 H HN 0.001 nan 8.280 nan 0.000 0.485 107 K N 0.161 120.704 120.400 0.238 0.000 2.432 107 K HA 0.007 4.326 4.320 -0.002 0.000 0.196 107 K C 2.136 178.770 176.600 0.056 0.000 1.038 107 K CA 0.688 57.024 56.287 0.082 0.000 0.986 107 K CB -0.120 32.367 32.500 -0.022 0.000 0.782 107 K HN 0.495 nan 8.250 nan 0.000 0.485 108 G N -0.447 108.387 108.800 0.056 0.000 2.422 108 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.218 108 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.218 108 G C 1.257 176.060 174.900 -0.162 0.000 1.140 108 G CA 0.186 45.243 45.100 -0.072 0.000 0.775 108 G HN 0.174 nan 8.290 nan 0.000 0.545 109 F N 1.062 120.967 119.950 -0.075 0.000 2.473 109 F HA 0.122 4.647 4.527 -0.002 0.000 0.294 109 F C 2.904 178.276 175.800 -0.713 0.000 1.103 109 F CA 1.065 58.881 58.000 -0.308 0.000 1.442 109 F CB -0.238 38.712 39.000 -0.083 0.000 1.097 109 F HN 0.001 nan 8.300 nan 0.000 0.547 110 T N 1.211 115.643 114.554 -0.203 0.000 2.653 110 T HA -0.188 4.161 4.350 -0.002 0.000 0.268 110 T C -0.514 174.049 174.700 -0.228 0.000 1.035 110 T CA 1.874 63.852 62.100 -0.205 0.000 1.154 110 T CB -1.335 67.553 68.868 0.033 0.000 0.862 110 T HN 0.107 nan 8.240 nan 0.000 0.441 111 P HA 0.010 nan 4.420 nan 0.000 0.218 111 P C 1.376 178.607 177.300 -0.115 0.000 1.148 111 P CA 0.825 63.885 63.100 -0.067 0.000 0.822 111 P CB -0.290 31.410 31.700 0.000 0.000 0.784 112 L N -2.813 118.245 121.223 -0.274 0.000 2.265 112 L HA -0.103 4.236 4.340 -0.002 0.000 0.215 112 L C 1.450 178.317 176.870 -0.004 0.000 1.117 112 L CA 1.055 55.778 54.840 -0.195 0.000 0.782 112 L CB -0.760 41.162 42.059 -0.229 0.000 0.914 112 L HN -0.024 nan 8.230 nan 0.000 0.441 113 F N -0.395 119.528 119.950 -0.044 0.000 2.727 113 F HA 0.217 4.743 4.527 -0.002 0.000 0.302 113 F C 1.219 176.998 175.800 -0.035 0.000 1.097 113 F CA -0.548 57.405 58.000 -0.078 0.000 1.330 113 F CB -0.406 38.497 39.000 -0.161 0.000 1.084 113 F HN -0.114 nan 8.300 nan 0.000 0.578 114 R N 1.493 122.071 120.500 0.130 0.000 2.540 114 R HA 0.263 4.602 4.340 -0.002 0.000 0.287 114 R C -1.411 174.933 176.300 0.073 0.000 0.980 114 R CA -1.547 54.609 56.100 0.094 0.000 0.966 114 R CB 0.894 31.238 30.300 0.073 0.000 1.106 114 R HN -0.163 nan 8.270 nan 0.000 0.480 115 P HA -0.138 nan 4.420 nan 0.000 0.218 115 P C 0.309 177.635 177.300 0.042 0.000 1.152 115 P CA 1.173 64.301 63.100 0.047 0.000 0.826 115 P CB 0.150 31.874 31.700 0.041 0.000 0.790 116 D N -0.471 119.954 120.400 0.041 0.000 2.378 116 D HA -0.060 4.579 4.640 -0.002 0.000 0.222 116 D C 0.006 176.325 176.300 0.032 0.000 0.980 116 D CA 0.510 54.529 54.000 0.031 0.000 0.907 116 D CB -1.103 39.713 40.800 0.027 0.000 0.899 116 D HN 0.053 nan 8.370 nan 0.000 0.527 117 T N 3.396 117.980 114.554 0.051 0.000 2.779 117 T HA 0.256 4.604 4.350 -0.002 0.000 0.296 117 T C -2.337 172.408 174.700 0.076 0.000 0.938 117 T CA -1.010 61.136 62.100 0.077 0.000 1.119 117 T CB 1.291 70.221 68.868 0.104 0.000 0.891 117 T HN 0.072 nan 8.240 nan 0.000 0.526 118 P HA 0.117 nan 4.420 nan 0.000 0.264 118 P C 1.032 178.392 177.300 0.100 0.000 1.193 118 P CA -0.209 62.930 63.100 0.065 0.000 0.763 118 P CB 0.655 32.377 31.700 0.036 0.000 0.810 119 E N 2.900 123.139 120.200 0.065 0.000 2.097 119 E HA -0.223 4.125 4.350 -0.002 0.000 0.196 119 E C 1.585 178.221 176.600 0.061 0.000 1.000 119 E CA 1.405 57.838 56.400 0.054 0.000 0.804 119 E CB -0.070 29.652 29.700 0.036 0.000 0.740 119 E HN 0.632 nan 8.360 nan 0.000 0.454 120 E N -0.198 120.044 120.200 0.069 0.000 2.268 120 E HA -0.206 4.143 4.350 -0.002 0.000 0.195 120 E C 1.877 178.545 176.600 0.112 0.000 0.995 120 E CA 0.771 57.212 56.400 0.067 0.000 0.836 120 E CB -0.596 29.137 29.700 0.054 0.000 0.763 120 E HN 0.325 nan 8.360 nan 0.000 0.491 121 Y N 2.290 122.579 120.300 -0.018 0.000 2.516 121 Y HA 0.067 4.616 4.550 -0.002 0.000 0.291 121 Y C 1.817 177.696 175.900 -0.035 0.000 1.131 121 Y CA 0.590 58.674 58.100 -0.026 0.000 1.281 121 Y CB 0.113 38.556 38.460 -0.028 0.000 1.013 121 Y HN -0.120 nan 8.280 nan 0.000 0.554 122 K N -0.011 120.346 120.400 -0.072 0.000 2.063 122 K HA -0.140 4.179 4.320 -0.002 0.000 0.208 122 K C -0.613 175.869 176.600 -0.197 0.000 1.048 122 K CA 1.749 57.932 56.287 -0.173 0.000 0.928 122 K CB -1.233 31.224 32.500 -0.072 0.000 0.713 122 K HN 0.289 nan 8.250 nan 0.000 0.442 123 P HA -0.110 nan 4.420 nan 0.000 0.218 123 P C 0.980 178.192 177.300 -0.147 0.000 1.149 123 P CA 1.294 64.331 63.100 -0.105 0.000 0.817 123 P CB 0.002 31.671 31.700 -0.052 0.000 0.785 124 T N -0.671 113.765 114.554 -0.196 0.000 2.737 124 T HA -0.098 4.251 4.350 -0.002 0.000 0.265 124 T C 1.865 176.378 174.700 -0.312 0.000 1.038 124 T CA 1.329 63.300 62.100 -0.215 0.000 1.144 124 T CB -1.102 67.647 68.868 -0.199 0.000 0.866 124 T HN -0.115 nan 8.240 nan 0.000 0.434 125 V N 1.786 121.394 119.914 -0.509 0.000 2.287 125 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 125 V C 2.610 178.513 176.094 -0.319 0.000 1.053 125 V CA 1.777 63.808 62.300 -0.450 0.000 1.027 125 V CB -0.647 30.867 31.823 -0.515 0.000 0.646 125 V HN 0.404 nan 8.190 nan 0.000 0.447 126 R N 0.332 120.673 120.500 -0.265 0.000 2.105 126 R HA -0.130 4.209 4.340 -0.002 0.000 0.239 126 R C 2.415 178.617 176.300 -0.164 0.000 1.135 126 R CA 1.511 57.488 56.100 -0.205 0.000 0.967 126 R CB -0.652 29.567 30.300 -0.135 0.000 0.861 126 R HN 0.546 nan 8.270 nan 0.000 0.442 127 A N 1.104 123.839 122.820 -0.141 0.000 1.930 127 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 127 A C 2.046 179.568 177.584 -0.103 0.000 1.175 127 A CA 1.166 53.143 52.037 -0.100 0.000 0.627 127 A CB -0.318 18.636 19.000 -0.078 0.000 0.815 127 A HN 0.325 nan 8.150 nan 0.000 0.443 128 Q N -0.475 119.244 119.800 -0.134 0.000 2.084 128 Q HA -0.069 4.270 4.340 -0.002 0.000 0.202 128 Q C 2.019 177.943 176.000 -0.127 0.000 0.978 128 Q CA 1.377 57.108 55.803 -0.119 0.000 0.844 128 Q CB -0.305 28.350 28.738 -0.138 0.000 0.898 128 Q HN 0.670 nan 8.270 nan 0.000 0.426 129 L N 0.441 121.544 121.223 -0.200 0.000 2.093 129 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 129 L C 2.056 178.858 176.870 -0.114 0.000 1.085 129 L CA 1.131 55.829 54.840 -0.237 0.000 0.755 129 L CB -0.226 41.545 42.059 -0.481 0.000 0.904 129 L HN 0.237 nan 8.230 nan 0.000 0.435 130 E N -0.309 119.837 120.200 -0.091 0.000 2.106 130 E HA -0.175 4.173 4.350 -0.002 0.000 0.192 130 E C 2.152 178.753 176.600 0.002 0.000 0.984 130 E CA 0.705 57.083 56.400 -0.037 0.000 0.806 130 E CB 0.139 29.816 29.700 -0.039 0.000 0.750 130 E HN 0.285 nan 8.360 nan 0.000 0.458 131 K N 1.172 121.571 120.400 -0.002 0.000 2.025 131 K HA -0.114 4.205 4.320 -0.002 0.000 0.207 131 K C 1.983 178.634 176.600 0.086 0.000 1.049 131 K CA 1.070 57.376 56.287 0.032 0.000 0.933 131 K CB -0.250 32.258 32.500 0.013 0.000 0.714 131 K HN 0.045 nan 8.250 nan 0.000 0.438 132 K N 0.934 121.384 120.400 0.083 0.000 2.074 132 K HA -0.106 4.213 4.320 -0.002 0.000 0.209 132 K C 2.251 178.999 176.600 0.246 0.000 1.048 132 K CA 1.177 57.579 56.287 0.191 0.000 0.926 132 K CB -0.243 32.341 32.500 0.140 0.000 0.713 132 K HN 0.057 nan 8.250 nan 0.000 0.444 133 L N 0.598 121.911 121.223 0.149 0.000 2.141 133 L HA -0.202 4.137 4.340 -0.002 0.000 0.209 133 L C 2.421 179.364 176.870 0.122 0.000 1.094 133 L CA 0.948 55.870 54.840 0.138 0.000 0.763 133 L CB -0.315 41.794 42.059 0.083 0.000 0.908 133 L HN 0.159 nan 8.230 nan 0.000 0.437 134 Q N -0.742 119.127 119.800 0.113 0.000 2.112 134 Q HA -0.281 4.058 4.340 -0.002 0.000 0.206 134 Q C 2.003 178.088 176.000 0.140 0.000 0.987 134 Q CA 2.246 58.115 55.803 0.109 0.000 0.858 134 Q CB -0.474 28.323 28.738 0.098 0.000 0.905 134 Q HN 0.529 nan 8.270 nan 0.000 0.420 135 Y N -0.470 119.877 120.300 0.078 0.000 2.163 135 Y HA -0.220 4.329 4.550 -0.002 0.000 0.288 135 Y C 1.950 177.906 175.900 0.092 0.000 1.136 135 Y CA 1.254 59.398 58.100 0.073 0.000 1.147 135 Y CB -0.063 38.439 38.460 0.069 0.000 0.987 135 Y HN -0.081 nan 8.280 nan 0.000 0.509 136 V N 0.987 120.924 119.914 0.039 0.000 2.343 136 V HA -0.341 3.778 4.120 -0.002 0.000 0.247 136 V C 2.092 178.119 176.094 -0.112 0.000 1.051 136 V CA 2.252 64.533 62.300 -0.033 0.000 1.036 136 V CB -0.993 30.914 31.823 0.140 0.000 0.654 136 V HN 0.507 nan 8.190 nan 0.000 0.451 137 N N 0.299 118.989 118.700 -0.015 0.000 2.120 137 N HA -0.229 4.510 4.740 -0.002 0.000 0.188 137 N C 1.799 177.335 175.510 0.043 0.000 1.024 137 N CA 1.694 54.770 53.050 0.044 0.000 0.852 137 N CB -0.166 38.375 38.487 0.089 0.000 1.003 137 N HN 0.523 nan 8.380 nan 0.000 0.424 138 E N 0.021 120.204 120.200 -0.027 0.000 2.110 138 E HA -0.038 4.310 4.350 -0.002 0.000 0.193 138 E C 1.714 178.205 176.600 -0.183 0.000 0.988 138 E CA 1.409 57.767 56.400 -0.070 0.000 0.804 138 E CB -0.550 29.121 29.700 -0.048 0.000 0.745 138 E HN 0.434 nan 8.360 nan 0.000 0.458 139 A N 0.194 122.842 122.820 -0.286 0.000 2.015 139 A HA -0.042 4.276 4.320 -0.002 0.000 0.219 139 A C 1.970 179.399 177.584 -0.258 0.000 1.163 139 A CA 1.001 52.879 52.037 -0.266 0.000 0.646 139 A CB -0.419 18.430 19.000 -0.252 0.000 0.806 139 A HN 0.343 nan 8.150 nan 0.000 0.448 140 L N -0.028 121.035 121.223 -0.268 0.000 2.627 140 L HA -0.011 4.328 4.340 -0.002 0.000 0.232 140 L C 2.092 178.774 176.870 -0.313 0.000 1.150 140 L CA 0.456 55.150 54.840 -0.244 0.000 0.917 140 L CB -0.182 41.771 42.059 -0.176 0.000 1.104 140 L HN 0.558 nan 8.230 nan 0.000 0.445 141 K N -0.645 119.491 120.400 -0.440 0.000 2.113 141 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 141 K C 0.789 177.097 176.600 -0.487 0.000 1.047 141 K CA 1.711 57.524 56.287 -0.790 0.000 0.928 141 K CB -0.290 31.970 32.500 -0.400 0.000 0.716 141 K HN 0.274 nan 8.250 nan 0.000 0.446 142 D N 1.679 121.972 120.400 -0.179 0.000 2.392 142 D HA -0.091 4.548 4.640 -0.002 0.000 0.228 142 D C -0.339 175.908 176.300 -0.088 0.000 1.003 142 D CA 0.536 54.523 54.000 -0.022 0.000 0.917 142 D CB -0.145 40.853 40.800 0.330 0.000 0.890 142 D HN 0.369 nan 8.370 nan 0.000 0.532 143 E N 0.149 120.323 120.200 -0.043 0.000 2.199 143 E HA -0.257 4.092 4.350 -0.002 0.000 0.208 143 E C 0.443 176.984 176.600 -0.099 0.000 1.310 143 E CA 0.531 56.916 56.400 -0.025 0.000 0.709 143 E CB -1.521 28.174 29.700 -0.009 0.000 1.127 143 E HN 0.731 nan 8.360 nan 0.000 0.354 144 H N -2.488 116.460 119.070 -0.203 0.000 5.214 144 H HA 0.429 4.984 4.556 -0.002 0.000 0.090 144 H C 0.708 175.767 175.328 -0.449 0.000 1.307 144 H CA -1.034 54.759 56.048 -0.425 0.000 0.450 144 H CB 0.352 29.908 29.762 -0.344 0.000 1.651 144 H HN 0.110 nan 8.280 nan 0.000 0.136 145 W N 0.895 122.267 121.300 0.120 0.000 2.941 145 W HA 0.357 5.016 4.660 -0.002 0.000 0.352 145 W C 1.508 177.940 176.519 -0.146 0.000 1.368 145 W CA -0.967 56.429 57.345 0.085 0.000 1.232 145 W CB 1.101 30.585 29.460 0.041 0.000 1.586 145 W HN 0.340 nan 8.180 nan 0.000 0.649 146 I N -1.626 118.941 120.570 -0.004 0.000 2.439 146 I HA -0.130 4.039 4.170 -0.002 0.000 0.251 146 I C 1.302 177.151 176.117 -0.447 0.000 1.139 146 I CA 1.131 62.146 61.300 -0.474 0.000 1.438 146 I CB -0.790 36.682 38.000 -0.881 0.000 1.085 146 I HN 0.312 nan 8.210 nan 0.000 0.427 147 C N 0.963 120.124 119.300 -0.233 0.000 2.810 147 C HA 0.547 5.006 4.460 -0.002 0.000 0.283 147 C C 2.013 176.940 174.990 -0.104 0.000 1.408 147 C CA 0.461 59.402 59.018 -0.129 0.000 1.727 147 C CB -0.698 27.002 27.740 -0.065 0.000 2.089 147 C HN 0.717 nan 8.230 nan 0.000 0.608 148 G N -0.960 107.784 108.800 -0.094 0.000 3.324 148 G HA2 0.305 4.264 3.960 -0.002 0.000 0.188 148 G HA3 0.305 4.264 3.960 -0.002 0.000 0.188 148 G C 0.036 174.813 174.900 -0.205 0.000 1.384 148 G CA 0.012 45.017 45.100 -0.159 0.000 0.841 148 G HN 0.423 nan 8.290 nan 0.000 0.758 149 Q N -0.334 119.472 119.800 0.010 0.000 2.217 149 Q HA 0.302 4.641 4.340 -0.002 0.000 0.217 149 Q C 0.473 176.738 176.000 0.442 0.000 0.844 149 Q CA -0.173 55.769 55.803 0.231 0.000 0.957 149 Q CB 1.299 30.165 28.738 0.213 0.000 1.127 149 Q HN 0.158 nan 8.270 nan 0.000 0.503 150 R N 0.683 121.333 120.500 0.249 0.000 2.410 150 R HA 0.234 4.573 4.340 -0.002 0.000 0.288 150 R C -0.758 175.451 176.300 -0.152 0.000 1.051 150 R CA -0.474 55.688 56.100 0.103 0.000 1.021 150 R CB 0.739 31.046 30.300 0.011 0.000 1.032 150 R HN -0.007 nan 8.270 nan 0.000 0.481 151 F N 2.567 122.167 119.950 -0.584 0.000 2.412 151 F HA 0.246 4.772 4.527 -0.002 0.000 0.348 151 F C 0.132 175.657 175.800 -0.459 0.000 1.102 151 F CA 0.334 57.752 58.000 -0.970 0.000 1.196 151 F CB 0.884 39.268 39.000 -1.027 0.000 1.144 151 F HN 0.563 nan 8.300 nan 0.000 0.541 152 T N 3.422 117.196 114.554 -1.301 0.000 2.812 152 T HA 0.332 4.681 4.350 -0.002 0.000 0.294 152 T C 1.158 175.344 174.700 -0.857 0.000 1.159 152 T CA -0.323 61.320 62.100 -0.762 0.000 1.008 152 T CB 0.869 69.503 68.868 -0.390 0.000 1.289 152 T HN 0.715 nan 8.240 nan 0.000 0.514 153 I N -0.419 119.909 120.570 -0.404 0.000 2.454 153 I HA 0.098 4.267 4.170 -0.002 0.000 0.254 153 I C 2.563 178.608 176.117 -0.120 0.000 1.156 153 I CA 1.354 62.517 61.300 -0.228 0.000 1.433 153 I CB -1.027 36.909 38.000 -0.106 0.000 1.082 153 I HN 0.690 nan 8.210 nan 0.000 0.432 154 A N 1.917 124.680 122.820 -0.095 0.000 1.908 154 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 154 A C 2.007 179.603 177.584 0.019 0.000 1.181 154 A CA 2.171 54.234 52.037 0.044 0.000 0.627 154 A CB -0.725 18.318 19.000 0.071 0.000 0.818 154 A HN 0.526 nan 8.150 nan 0.000 0.445 155 D N 0.185 120.495 120.400 -0.150 0.000 2.097 155 D HA -0.106 4.533 4.640 -0.002 0.000 0.195 155 D C 2.281 178.704 176.300 0.206 0.000 0.989 155 D CA 1.533 55.573 54.000 0.068 0.000 0.827 155 D CB -0.463 40.233 40.800 -0.174 0.000 0.966 155 D HN 0.442 nan 8.370 nan 0.000 0.456 156 A N 0.667 123.491 122.820 0.007 0.000 1.917 156 A HA -0.246 4.073 4.320 -0.002 0.000 0.219 156 A C 2.195 179.957 177.584 0.297 0.000 1.182 156 A CA 1.281 53.432 52.037 0.192 0.000 0.633 156 A CB -0.910 18.156 19.000 0.110 0.000 0.819 156 A HN 0.252 nan 8.150 nan 0.000 0.448 157 Y N -0.173 120.180 120.300 0.090 0.000 2.184 157 Y HA -0.027 4.522 4.550 -0.002 0.000 0.290 157 Y C 2.083 178.026 175.900 0.071 0.000 1.129 157 Y CA 0.921 59.061 58.100 0.066 0.000 1.144 157 Y CB -0.646 37.860 38.460 0.075 0.000 0.995 157 Y HN 0.248 nan 8.280 nan 0.000 0.513 158 L N -0.882 120.465 121.223 0.206 0.000 2.017 158 L HA -0.257 4.082 4.340 -0.002 0.000 0.208 158 L C 2.480 179.475 176.870 0.209 0.000 1.073 158 L CA 1.913 56.814 54.840 0.102 0.000 0.745 158 L CB -0.824 41.255 42.059 0.035 0.000 0.894 158 L HN 0.280 nan 8.230 nan 0.000 0.432 159 F N 0.856 121.003 119.950 0.328 0.000 2.065 159 F HA -0.306 4.219 4.527 -0.002 0.000 0.298 159 F C 2.388 178.204 175.800 0.027 0.000 1.112 159 F CA 2.454 60.618 58.000 0.273 0.000 1.212 159 F CB -0.705 38.394 39.000 0.165 0.000 0.975 159 F HN -0.002 nan 8.300 nan 0.000 0.476 160 T N 0.213 114.697 114.554 -0.118 0.000 2.665 160 T HA -0.191 4.158 4.350 -0.002 0.000 0.268 160 T C 2.110 176.333 174.700 -0.795 0.000 1.035 160 T CA 1.857 63.726 62.100 -0.384 0.000 1.151 160 T CB -0.671 68.130 68.868 -0.113 0.000 0.862 160 T HN 0.178 nan 8.240 nan 0.000 0.438 161 V N 1.076 120.564 119.914 -0.711 0.000 2.407 161 V HA 0.001 4.120 4.120 -0.002 0.000 0.245 161 V C 2.448 178.116 176.094 -0.710 0.000 1.041 161 V CA 1.148 62.829 62.300 -1.033 0.000 1.040 161 V CB -0.546 30.930 31.823 -0.579 0.000 0.671 161 V HN 0.432 nan 8.190 nan 0.000 0.455 162 L N -0.432 120.600 121.223 -0.317 0.000 2.131 162 L HA -0.179 4.159 4.340 -0.002 0.000 0.210 162 L C 2.734 179.587 176.870 -0.028 0.000 1.092 162 L CA 1.378 56.176 54.840 -0.070 0.000 0.759 162 L CB -0.604 41.519 42.059 0.106 0.000 0.903 162 L HN 0.282 nan 8.230 nan 0.000 0.435 163 R N -0.694 119.658 120.500 -0.247 0.000 2.133 163 R HA -0.232 4.106 4.340 -0.002 0.000 0.247 163 R C 2.019 178.382 176.300 0.104 0.000 1.151 163 R CA 1.807 57.834 56.100 -0.122 0.000 0.971 163 R CB -0.330 29.738 30.300 -0.387 0.000 0.866 163 R HN 0.409 nan 8.270 nan 0.000 0.447 164 W N 0.036 121.201 121.300 -0.225 0.000 2.425 164 W HA 0.057 4.716 4.660 -0.002 0.000 0.277 164 W C 2.304 178.757 176.519 -0.110 0.000 1.231 164 W CA 0.363 57.522 57.345 -0.311 0.000 1.248 164 W CB -0.848 28.138 29.460 -0.789 0.000 1.117 164 W HN 0.198 nan 8.180 nan 0.000 0.568 165 A N -0.574 122.352 122.820 0.177 0.000 1.933 165 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 165 A C 1.742 179.343 177.584 0.029 0.000 1.175 165 A CA 1.431 53.609 52.037 0.234 0.000 0.628 165 A CB -1.160 17.861 19.000 0.036 0.000 0.814 165 A HN 0.323 nan 8.150 nan 0.000 0.444 166 Y N -0.447 119.944 120.300 0.152 0.000 2.263 166 Y HA 0.044 4.593 4.550 -0.002 0.000 0.292 166 Y C 2.865 178.837 175.900 0.119 0.000 1.130 166 Y CA 0.820 58.987 58.100 0.113 0.000 1.179 166 Y CB -0.348 38.153 38.460 0.069 0.000 0.998 166 Y HN 0.313 nan 8.280 nan 0.000 0.532 167 A N -0.054 122.936 122.820 0.282 0.000 1.898 167 A HA -0.124 4.195 4.320 -0.002 0.000 0.216 167 A C 2.134 179.827 177.584 0.182 0.000 1.181 167 A CA 1.902 54.061 52.037 0.203 0.000 0.620 167 A CB -1.186 17.925 19.000 0.185 0.000 0.819 167 A HN 0.340 nan 8.150 nan 0.000 0.442 168 V N -3.976 116.079 119.914 0.235 0.000 3.623 168 V HA 0.268 4.387 4.120 -0.002 0.000 0.271 168 V C 0.836 177.017 176.094 0.145 0.000 1.248 168 V CA 1.001 63.427 62.300 0.209 0.000 1.156 168 V CB -0.890 31.108 31.823 0.292 0.000 0.870 168 V HN 0.468 nan 8.190 nan 0.000 0.453 169 K N 0.482 120.963 120.400 0.135 0.000 3.244 169 K HA -0.189 4.130 4.320 -0.002 0.000 0.270 169 K C -0.330 176.303 176.600 0.056 0.000 1.016 169 K CA 0.587 56.927 56.287 0.088 0.000 0.754 169 K CB -2.379 30.169 32.500 0.079 0.000 1.326 169 K HN 0.776 nan 8.250 nan 0.000 0.465 170 L N 0.589 121.843 121.223 0.051 0.000 2.473 170 L HA 0.119 4.458 4.340 -0.002 0.000 0.268 170 L C 1.212 178.073 176.870 -0.015 0.000 1.215 170 L CA -0.376 54.471 54.840 0.010 0.000 0.823 170 L CB 0.156 42.223 42.059 0.013 0.000 1.099 170 L HN 0.347 nan 8.230 nan 0.000 0.483 171 N N 1.907 120.597 118.700 -0.016 0.000 2.406 171 N HA 0.114 4.853 4.740 -0.002 0.000 0.265 171 N C 0.032 175.527 175.510 -0.024 0.000 1.203 171 N CA 0.236 53.278 53.050 -0.014 0.000 0.945 171 N CB 0.465 38.947 38.487 -0.008 0.000 1.165 171 N HN 0.484 nan 8.380 nan 0.000 0.485 172 L N 1.791 122.995 121.223 -0.032 0.000 2.808 172 L HA 0.276 4.615 4.340 -0.002 0.000 0.246 172 L C 0.411 177.281 176.870 -0.000 0.000 1.153 172 L CA -0.219 54.599 54.840 -0.037 0.000 0.956 172 L CB -0.042 41.956 42.059 -0.102 0.000 1.270 172 L HN 0.367 nan 8.230 nan 0.000 0.528 173 E N 1.626 121.830 120.200 0.006 0.000 2.694 173 E HA 0.032 4.381 4.350 -0.002 0.000 0.250 173 E C 1.163 177.766 176.600 0.005 0.000 0.963 173 E CA 0.865 57.272 56.400 0.012 0.000 0.949 173 E CB 0.326 30.032 29.700 0.010 0.000 0.911 173 E HN 0.428 nan 8.360 nan 0.000 0.500 174 G N 3.415 112.216 108.800 0.002 0.000 2.162 174 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.260 174 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.260 174 G C 0.366 175.246 174.900 -0.033 0.000 0.976 174 G CA -0.063 45.027 45.100 -0.016 0.000 0.655 174 G HN 0.517 nan 8.290 nan 0.000 0.533 175 L N 1.023 122.239 121.223 -0.012 0.000 2.423 175 L HA 0.274 4.613 4.340 -0.002 0.000 0.249 175 L C 1.618 178.474 176.870 -0.022 0.000 1.276 175 L CA -0.269 54.566 54.840 -0.008 0.000 1.199 175 L CB -0.067 42.006 42.059 0.024 0.000 1.407 175 L HN 0.308 nan 8.230 nan 0.000 0.410 176 E N -0.424 119.699 120.200 -0.130 0.000 2.150 176 E HA -0.168 4.180 4.350 -0.002 0.000 0.193 176 E C 1.493 178.018 176.600 -0.125 0.000 0.985 176 E CA 0.868 57.176 56.400 -0.153 0.000 0.814 176 E CB 0.150 29.709 29.700 -0.234 0.000 0.752 176 E HN 0.641 nan 8.360 nan 0.000 0.466 177 H N 0.392 119.488 119.070 0.043 0.000 2.428 177 H HA -0.008 4.546 4.556 -0.002 0.000 0.296 177 H C 2.245 177.629 175.328 0.094 0.000 1.062 177 H CA 0.751 56.826 56.048 0.044 0.000 1.350 177 H CB -0.080 29.685 29.762 0.004 0.000 1.403 177 H HN 0.182 nan 8.280 nan 0.000 0.533 178 I N 0.909 121.595 120.570 0.192 0.000 2.142 178 I HA -0.248 3.921 4.170 -0.002 0.000 0.240 178 I C 2.830 179.127 176.117 0.301 0.000 1.078 178 I CA 0.977 62.413 61.300 0.226 0.000 1.343 178 I CB -0.367 37.734 38.000 0.169 0.000 1.046 178 I HN 0.154 nan 8.210 nan 0.000 0.405 179 A N 0.902 123.855 122.820 0.221 0.000 1.903 179 A HA -0.297 4.022 4.320 -0.002 0.000 0.219 179 A C 2.531 180.210 177.584 0.158 0.000 1.191 179 A CA 2.392 54.547 52.037 0.197 0.000 0.638 179 A CB -1.025 18.052 19.000 0.128 0.000 0.823 179 A HN 0.479 nan 8.150 nan 0.000 0.451 180 A N -1.456 121.448 122.820 0.139 0.000 1.902 180 A HA -0.040 4.279 4.320 -0.002 0.000 0.217 180 A C 2.085 179.742 177.584 0.122 0.000 1.181 180 A CA 1.681 53.777 52.037 0.099 0.000 0.623 180 A CB -0.716 18.336 19.000 0.087 0.000 0.818 180 A HN 0.777 nan 8.150 nan 0.000 0.443 181 F N 0.184 120.172 119.950 0.063 0.000 2.102 181 F HA -0.195 4.331 4.527 -0.002 0.000 0.298 181 F C 2.232 178.128 175.800 0.161 0.000 1.105 181 F CA 2.050 60.103 58.000 0.088 0.000 1.239 181 F CB -0.192 38.880 39.000 0.121 0.000 0.991 181 F HN 0.090 nan 8.300 nan 0.000 0.474 182 M N 0.324 120.072 119.600 0.246 0.000 2.159 182 M HA -0.239 4.239 4.480 -0.002 0.000 0.263 182 M C 2.270 178.596 176.300 0.044 0.000 1.063 182 M CA 1.678 57.098 55.300 0.199 0.000 1.110 182 M CB -1.650 31.114 32.600 0.273 0.000 1.374 182 M HN 0.432 nan 8.290 nan 0.000 0.411 183 Q N 0.194 120.004 119.800 0.017 0.000 2.079 183 Q HA -0.182 4.156 4.340 -0.002 0.000 0.200 183 Q C 2.253 178.199 176.000 -0.089 0.000 0.974 183 Q CA 1.500 57.286 55.803 -0.029 0.000 0.840 183 Q CB -0.017 28.710 28.738 -0.017 0.000 0.898 183 Q HN 0.424 nan 8.270 nan 0.000 0.430 184 R N -0.576 119.847 120.500 -0.129 0.000 2.081 184 R HA -0.128 4.211 4.340 -0.002 0.000 0.235 184 R C 2.261 178.486 176.300 -0.126 0.000 1.131 184 R CA 1.655 57.656 56.100 -0.166 0.000 0.960 184 R CB -0.021 30.095 30.300 -0.308 0.000 0.856 184 R HN 0.319 nan 8.270 nan 0.000 0.436 185 M N -0.189 119.269 119.600 -0.236 0.000 2.099 185 M HA -0.050 4.429 4.480 -0.002 0.000 0.262 185 M C 2.340 178.362 176.300 -0.464 0.000 1.067 185 M CA 1.667 56.736 55.300 -0.385 0.000 1.124 185 M CB -0.890 31.266 32.600 -0.740 0.000 1.353 185 M HN 0.291 nan 8.290 nan 0.000 0.410 186 A N -0.820 121.800 122.820 -0.333 0.000 2.121 186 A HA -0.132 4.186 4.320 -0.002 0.000 0.218 186 A C 2.018 179.501 177.584 -0.169 0.000 1.154 186 A CA 1.506 53.405 52.037 -0.230 0.000 0.679 186 A CB -0.512 18.460 19.000 -0.047 0.000 0.795 186 A HN 0.418 nan 8.150 nan 0.000 0.458 187 E N 0.324 120.434 120.200 -0.149 0.000 2.285 187 E HA 0.006 4.355 4.350 -0.002 0.000 0.194 187 E C 0.696 177.215 176.600 -0.134 0.000 0.997 187 E CA 0.100 56.430 56.400 -0.116 0.000 0.845 187 E CB -0.156 29.491 29.700 -0.088 0.000 0.782 187 E HN 0.515 nan 8.360 nan 0.000 0.491 188 R N 1.086 121.476 120.500 -0.184 0.000 2.484 188 R HA 0.002 4.341 4.340 -0.002 0.000 0.293 188 R C -1.668 174.510 176.300 -0.204 0.000 1.023 188 R CA -0.864 55.105 56.100 -0.218 0.000 1.037 188 R CB 0.233 30.328 30.300 -0.341 0.000 0.951 188 R HN 0.122 nan 8.270 nan 0.000 0.418 189 P HA -0.182 nan 4.420 nan 0.000 0.216 189 P C 0.471 177.683 177.300 -0.147 0.000 1.150 189 P CA 1.261 64.281 63.100 -0.134 0.000 0.837 189 P CB 0.282 31.916 31.700 -0.110 0.000 0.786 190 E N -0.300 119.789 120.200 -0.185 0.000 2.152 190 E HA -0.087 4.262 4.350 -0.002 0.000 0.192 190 E C 2.100 178.586 176.600 -0.191 0.000 0.983 190 E CA 0.771 57.069 56.400 -0.170 0.000 0.818 190 E CB -1.161 28.429 29.700 -0.182 0.000 0.758 190 E HN 0.205 nan 8.360 nan 0.000 0.467 191 V N 0.591 120.356 119.914 -0.248 0.000 2.379 191 V HA -0.233 3.885 4.120 -0.002 0.000 0.245 191 V C 1.982 177.966 176.094 -0.183 0.000 1.044 191 V CA 1.571 63.716 62.300 -0.258 0.000 1.036 191 V CB -0.284 31.278 31.823 -0.434 0.000 0.664 191 V HN 0.140 nan 8.190 nan 0.000 0.453 192 Q N -0.077 119.626 119.800 -0.161 0.000 2.077 192 Q HA -0.258 4.081 4.340 -0.002 0.000 0.206 192 Q C 2.087 178.036 176.000 -0.085 0.000 0.989 192 Q CA 2.240 57.983 55.803 -0.101 0.000 0.853 192 Q CB -0.377 28.307 28.738 -0.090 0.000 0.907 192 Q HN 0.658 nan 8.270 nan 0.000 0.418 193 D N 0.219 120.562 120.400 -0.095 0.000 2.144 193 D HA -0.112 4.527 4.640 -0.002 0.000 0.199 193 D C 1.759 178.007 176.300 -0.087 0.000 0.984 193 D CA 1.315 55.273 54.000 -0.070 0.000 0.834 193 D CB -0.207 40.559 40.800 -0.056 0.000 0.955 193 D HN 0.288 nan 8.370 nan 0.000 0.465 194 A N 0.536 123.243 122.820 -0.188 0.000 1.898 194 A HA -0.096 4.223 4.320 -0.002 0.000 0.216 194 A C 2.374 179.836 177.584 -0.203 0.000 1.181 194 A CA 0.804 52.580 52.037 -0.435 0.000 0.620 194 A CB -0.745 17.860 19.000 -0.657 0.000 0.819 194 A HN 0.194 nan 8.150 nan 0.000 0.442 195 L N -0.442 120.729 121.223 -0.087 0.000 2.012 195 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 195 L C 2.898 179.781 176.870 0.023 0.000 1.073 195 L CA 1.583 56.427 54.840 0.008 0.000 0.748 195 L CB -0.537 41.542 42.059 0.034 0.000 0.891 195 L HN 0.333 nan 8.230 nan 0.000 0.431 196 S N -0.110 115.592 115.700 0.002 0.000 2.356 196 S HA -0.181 4.288 4.470 -0.002 0.000 0.223 196 S C 2.153 176.776 174.600 0.037 0.000 1.032 196 S CA 1.285 59.493 58.200 0.015 0.000 1.005 196 S CB -0.324 62.874 63.200 -0.003 0.000 0.867 196 S HN 0.506 nan 8.310 nan 0.000 0.449 197 A N 1.369 124.220 122.820 0.051 0.000 2.015 197 A HA -0.088 4.231 4.320 -0.002 0.000 0.219 197 A C 1.813 179.471 177.584 0.124 0.000 1.163 197 A CA 1.092 53.179 52.037 0.083 0.000 0.646 197 A CB -0.353 18.724 19.000 0.128 0.000 0.806 197 A HN 0.554 nan 8.150 nan 0.000 0.448 198 E N -1.453 118.845 120.200 0.164 0.000 2.489 198 E HA 0.227 4.576 4.350 -0.002 0.000 0.193 198 E C 1.093 177.792 176.600 0.164 0.000 1.057 198 E CA 0.294 56.828 56.400 0.223 0.000 0.866 198 E CB -0.076 29.788 29.700 0.274 0.000 0.916 198 E HN 0.739 nan 8.360 nan 0.000 0.500 199 G N 1.537 110.399 108.800 0.104 0.000 2.141 199 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.242 199 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.242 199 G C 0.193 175.129 174.900 0.060 0.000 0.982 199 G CA -0.019 45.124 45.100 0.072 0.000 0.662 199 G HN 0.141 nan 8.290 nan 0.000 0.527 200 L N 0.177 121.440 121.223 0.066 0.000 2.399 200 L HA 0.520 4.859 4.340 -0.002 0.000 0.266 200 L C 1.201 178.094 176.870 0.039 0.000 1.114 200 L CA -0.148 54.725 54.840 0.056 0.000 0.804 200 L CB 1.222 43.323 42.059 0.069 0.000 1.146 200 L HN 0.662 nan 8.230 nan 0.000 0.451 201 K N 0.000 120.417 120.400 0.029 0.000 2.780 201 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 201 K CA 0.000 56.298 56.287 0.018 0.000 0.838 201 K CB 0.000 32.509 32.500 0.015 0.000 1.064 201 K HN 0.000 nan 8.250 nan 0.000 0.543