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_B DATA FIRST_RESID 1 DATA SEQUENCE MKLFYKPGAC SLASHITLRE SGKDFTLVSV DXXXXXXXXX XXYFAVNPKG DATA SEQUENCE QVPALLLDDG TLLTEGVAIM QYLADSVPDR QLLAPVNSIS RYKTIEWLNY DATA SEQUENCE IATELHKGFT PLFRPDTPEE YKPTVRAQLE KKLQYVNEAL KXXXWICGQR 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 0.000 176.387 176.300 0.144 0.000 1.140 1 M CA 0.000 55.388 55.300 0.147 0.000 0.988 1 M CB 0.000 32.705 32.600 0.175 0.000 1.302 2 K N 1.445 121.915 120.400 0.115 0.000 2.244 2 K HA 0.717 5.037 4.320 0.001 0.000 0.260 2 K C -1.719 174.907 176.600 0.043 0.000 0.951 2 K CA -0.709 55.592 56.287 0.024 0.000 0.826 2 K CB 1.830 34.278 32.500 -0.086 0.000 1.108 2 K HN 0.561 nan 8.250 nan 0.000 0.433 3 L N 5.274 126.499 121.223 0.003 0.000 2.257 3 L HA 0.426 4.766 4.340 0.001 0.000 0.290 3 L C -1.408 175.448 176.870 -0.022 0.000 1.044 3 L CA 0.017 54.874 54.840 0.027 0.000 0.810 3 L CB 0.224 42.259 42.059 -0.040 0.000 1.193 3 L HN 0.478 nan 8.230 nan 0.000 0.425 4 F N 6.879 126.923 119.950 0.158 0.000 2.421 4 F HA 0.389 4.916 4.527 0.000 0.000 0.358 4 F C -0.087 175.807 175.800 0.157 0.000 1.115 4 F CA -0.020 58.075 58.000 0.158 0.000 1.160 4 F CB 0.243 39.357 39.000 0.189 0.000 1.123 4 F HN 0.531 nan 8.300 nan 0.000 0.508 5 Y N 1.794 122.123 120.300 0.048 0.000 2.638 5 Y HA 0.717 5.267 4.550 0.000 0.000 0.339 5 Y C -1.635 174.241 175.900 -0.040 0.000 1.084 5 Y CA -1.958 56.145 58.100 0.006 0.000 1.068 5 Y CB 1.482 39.924 38.460 -0.031 0.000 1.294 5 Y HN 0.322 nan 8.280 nan 0.000 0.480 6 K N 2.267 122.473 120.400 -0.324 0.000 2.427 6 K HA 0.443 4.764 4.320 0.001 0.000 0.252 6 K C -2.641 173.890 176.600 -0.114 0.000 0.931 6 K CA -2.417 53.613 56.287 -0.428 0.000 0.793 6 K CB 2.355 34.709 32.500 -0.244 0.000 1.211 6 K HN 0.483 nan 8.250 nan 0.000 0.426 7 P HA -0.176 nan 4.420 nan 0.000 0.214 7 P C 1.052 178.452 177.300 0.167 0.000 1.172 7 P CA 1.912 65.118 63.100 0.176 0.000 0.925 7 P CB 0.121 31.881 31.700 0.099 0.000 0.793 8 G N -1.206 107.648 108.800 0.089 0.000 2.509 8 G HA2 0.061 4.021 3.960 0.001 0.000 0.218 8 G HA3 0.061 4.021 3.960 0.001 0.000 0.218 8 G C 0.726 175.775 174.900 0.249 0.000 1.124 8 G CA 0.584 45.767 45.100 0.138 0.000 0.776 8 G HN 0.522 nan 8.290 nan 0.000 0.547 9 A N -0.423 122.504 122.820 0.178 0.000 2.267 9 A HA 0.338 4.658 4.320 0.001 0.000 0.271 9 A C 2.239 180.062 177.584 0.397 0.000 1.131 9 A CA 0.304 52.468 52.037 0.212 0.000 0.818 9 A CB -0.246 18.794 19.000 0.066 0.000 1.118 9 A HN 0.886 nan 8.150 nan 0.000 0.501 10 C N -0.913 118.668 119.300 0.468 0.000 2.401 10 C HA -0.100 4.361 4.460 0.001 0.000 0.286 10 C C 2.521 177.663 174.990 0.253 0.000 1.332 10 C CA 1.089 60.342 59.018 0.392 0.000 1.795 10 C CB -2.174 25.848 27.740 0.470 0.000 1.922 10 C HN 0.894 nan 8.230 nan 0.000 0.520 11 S N 1.714 117.555 115.700 0.236 0.000 2.469 11 S HA -0.162 4.309 4.470 0.001 0.000 0.238 11 S C 1.573 176.294 174.600 0.203 0.000 0.998 11 S CA 1.316 59.639 58.200 0.205 0.000 0.957 11 S CB -0.780 62.563 63.200 0.237 0.000 0.764 11 S HN 0.658 nan 8.310 nan 0.000 0.514 12 L N 2.140 123.496 121.223 0.222 0.000 2.127 12 L HA 0.077 4.418 4.340 0.001 0.000 0.211 12 L C 2.479 179.445 176.870 0.160 0.000 1.089 12 L CA 1.418 56.391 54.840 0.222 0.000 0.757 12 L CB -1.267 40.916 42.059 0.206 0.000 0.899 12 L HN 0.315 nan 8.230 nan 0.000 0.434 13 A N -1.434 121.464 122.820 0.131 0.000 1.877 13 A HA -0.180 4.140 4.320 0.001 0.000 0.216 13 A C 2.402 180.006 177.584 0.033 0.000 1.186 13 A CA 1.948 54.041 52.037 0.094 0.000 0.620 13 A CB -0.967 18.068 19.000 0.058 0.000 0.822 13 A HN 0.514 nan 8.150 nan 0.000 0.443 14 S N -1.594 114.118 115.700 0.021 0.000 2.382 14 S HA -0.165 4.306 4.470 0.001 0.000 0.228 14 S C 1.882 176.464 174.600 -0.029 0.000 1.027 14 S CA 1.112 59.309 58.200 -0.006 0.000 0.991 14 S CB -0.560 62.648 63.200 0.013 0.000 0.823 14 S HN 0.807 nan 8.310 nan 0.000 0.469 15 H N 0.787 119.790 119.070 -0.112 0.000 2.357 15 H HA 0.010 4.566 4.556 0.001 0.000 0.301 15 H C 2.039 177.287 175.328 -0.133 0.000 1.082 15 H CA 1.430 57.361 56.048 -0.195 0.000 1.342 15 H CB -0.135 29.550 29.762 -0.129 0.000 1.389 15 H HN 0.332 nan 8.280 nan 0.000 0.511 16 I N 0.599 121.056 120.570 -0.188 0.000 2.208 16 I HA -0.259 3.911 4.170 0.001 0.000 0.245 16 I C 2.462 178.527 176.117 -0.087 0.000 1.097 16 I CA 1.568 62.770 61.300 -0.163 0.000 1.363 16 I CB -0.370 37.616 38.000 -0.024 0.000 1.051 16 I HN 0.291 nan 8.210 nan 0.000 0.413 17 T N 1.263 115.788 114.554 -0.048 0.000 2.746 17 T HA -0.137 4.214 4.350 0.001 0.000 0.267 17 T C 1.947 176.602 174.700 -0.076 0.000 1.039 17 T CA 1.260 63.340 62.100 -0.033 0.000 1.142 17 T CB -0.333 68.515 68.868 -0.033 0.000 0.866 17 T HN 0.227 nan 8.240 nan 0.000 0.444 18 L N 0.299 121.427 121.223 -0.159 0.000 2.046 18 L HA -0.098 4.242 4.340 0.001 0.000 0.208 18 L C 2.913 179.742 176.870 -0.069 0.000 1.077 18 L CA 1.435 56.140 54.840 -0.226 0.000 0.747 18 L CB -0.397 41.254 42.059 -0.679 0.000 0.896 18 L HN 0.153 nan 8.230 nan 0.000 0.432 19 R N -0.521 119.946 120.500 -0.054 0.000 2.073 19 R HA -0.096 4.245 4.340 0.001 0.000 0.229 19 R C 2.096 178.381 176.300 -0.024 0.000 1.120 19 R CA 0.859 56.978 56.100 0.031 0.000 0.967 19 R CB -0.193 30.084 30.300 -0.038 0.000 0.862 19 R HN 0.346 nan 8.270 nan 0.000 0.436 20 E N 0.550 120.717 120.200 -0.056 0.000 2.268 20 E HA -0.092 4.258 4.350 0.001 0.000 0.195 20 E C 1.727 178.307 176.600 -0.032 0.000 0.995 20 E CA 1.348 57.713 56.400 -0.059 0.000 0.836 20 E CB 0.098 29.795 29.700 -0.004 0.000 0.763 20 E HN 0.310 nan 8.360 nan 0.000 0.491 21 S N -1.023 114.663 115.700 -0.022 0.000 2.575 21 S HA 0.235 4.705 4.470 0.001 0.000 0.215 21 S C 1.491 176.085 174.600 -0.010 0.000 0.966 21 S CA 0.468 58.652 58.200 -0.025 0.000 0.911 21 S CB 0.467 63.641 63.200 -0.043 0.000 0.780 21 S HN 0.239 nan 8.310 nan 0.000 0.514 22 G N 0.704 109.512 108.800 0.013 0.000 2.147 22 G HA2 -0.233 3.727 3.960 0.001 0.000 0.244 22 G HA3 -0.233 3.727 3.960 0.001 0.000 0.244 22 G C -0.122 174.819 174.900 0.069 0.000 1.005 22 G CA 0.127 45.245 45.100 0.030 0.000 0.713 22 G HN 0.524 nan 8.290 nan 0.000 0.515 23 K N 0.765 121.240 120.400 0.125 0.000 2.118 23 K HA 0.576 4.897 4.320 0.001 0.000 0.264 23 K C -0.050 176.748 176.600 0.329 0.000 1.000 23 K CA -0.517 55.883 56.287 0.188 0.000 0.929 23 K CB 0.709 33.307 32.500 0.163 0.000 1.021 23 K HN 0.156 nan 8.250 nan 0.000 0.463 24 D N 1.992 122.518 120.400 0.210 0.000 2.163 24 D HA 0.525 5.166 4.640 0.001 0.000 0.248 24 D C -0.509 175.897 176.300 0.177 0.000 1.035 24 D CA -0.109 53.931 54.000 0.067 0.000 0.872 24 D CB 0.747 41.528 40.800 -0.031 0.000 1.183 24 D HN 0.343 nan 8.370 nan 0.000 0.445 25 F N -2.096 117.849 119.950 -0.008 0.000 2.799 25 F HA 0.519 5.046 4.527 0.000 0.000 0.316 25 F C -1.174 174.596 175.800 -0.050 0.000 1.155 25 F CA -0.968 57.022 58.000 -0.017 0.000 0.916 25 F CB 0.990 39.988 39.000 -0.002 0.000 1.294 25 F HN 0.020 nan 8.300 nan 0.000 0.447 26 T N 2.407 117.023 114.554 0.104 0.000 2.908 26 T HA 0.690 5.040 4.350 0.001 0.000 0.290 26 T C -1.312 173.405 174.700 0.029 0.000 1.034 26 T CA -0.584 61.502 62.100 -0.023 0.000 1.010 26 T CB 1.865 70.694 68.868 -0.064 0.000 1.068 26 T HN 0.558 nan 8.240 nan 0.000 0.481 27 L N 2.339 123.526 121.223 -0.059 0.000 2.334 27 L HA 0.722 5.062 4.340 0.001 0.000 0.275 27 L C -0.673 176.180 176.870 -0.029 0.000 1.036 27 L CA -0.485 54.294 54.840 -0.101 0.000 0.807 27 L CB 1.691 43.567 42.059 -0.304 0.000 1.231 27 L HN 0.428 nan 8.230 nan 0.000 0.438 28 V N 1.791 121.731 119.914 0.044 0.000 2.577 28 V HA 0.331 4.452 4.120 0.001 0.000 0.294 28 V C -0.247 175.830 176.094 -0.028 0.000 1.052 28 V CA -0.804 61.441 62.300 -0.091 0.000 0.891 28 V CB 1.808 33.309 31.823 -0.537 0.000 1.017 28 V HN 0.808 nan 8.190 nan 0.000 0.436 29 S N 3.482 119.120 115.700 -0.103 0.000 2.562 29 S HA 0.518 4.988 4.470 0.001 0.000 0.281 29 S C -0.078 174.383 174.600 -0.233 0.000 1.333 29 S CA -0.341 57.662 58.200 -0.329 0.000 1.052 29 S CB 1.236 64.278 63.200 -0.263 0.000 0.884 29 S HN 0.542 nan 8.310 nan 0.000 0.506 30 V N 2.932 122.644 119.914 -0.337 0.000 2.709 30 V HA 0.448 4.569 4.120 0.001 0.000 0.308 30 V C -0.396 175.513 176.094 -0.308 0.000 1.062 30 V CA -0.983 61.089 62.300 -0.379 0.000 0.901 30 V CB 2.143 33.547 31.823 -0.698 0.000 1.003 30 V HN 0.769 nan 8.190 nan 0.000 0.425 44 F N 0.790 120.675 119.950 -0.108 0.000 2.269 44 F HA -0.039 4.488 4.527 0.001 0.000 0.301 44 F C 2.426 178.112 175.800 -0.191 0.000 1.082 44 F CA 1.502 59.400 58.000 -0.170 0.000 1.360 44 F CB -0.203 38.754 39.000 -0.072 0.000 1.041 44 F HN 0.203 nan 8.300 nan 0.000 0.512 45 A N -0.469 122.366 122.820 0.025 0.000 2.067 45 A HA -0.052 4.269 4.320 0.001 0.000 0.219 45 A C 2.132 179.643 177.584 -0.121 0.000 1.158 45 A CA 1.523 53.543 52.037 -0.028 0.000 0.661 45 A CB -0.796 18.206 19.000 0.004 0.000 0.801 45 A HN 0.200 nan 8.150 nan 0.000 0.452 46 V N -0.045 119.711 119.914 -0.263 0.000 2.403 46 V HA 0.025 4.145 4.120 0.001 0.000 0.239 46 V C 0.810 176.634 176.094 -0.450 0.000 1.041 46 V CA 1.336 63.403 62.300 -0.389 0.000 1.051 46 V CB -0.599 30.875 31.823 -0.582 0.000 0.704 46 V HN 0.645 nan 8.190 nan 0.000 0.472 47 N N 0.488 118.777 118.700 -0.684 0.000 2.479 47 N HA 0.304 5.044 4.740 0.001 0.000 0.261 47 N C -2.208 173.130 175.510 -0.287 0.000 0.979 47 N CA -2.272 50.482 53.050 -0.493 0.000 0.930 47 N CB 2.071 40.188 38.487 -0.616 0.000 1.172 47 N HN -0.072 nan 8.380 nan 0.000 0.499 48 P HA -0.125 nan 4.420 nan 0.000 0.220 48 P C 0.478 177.893 177.300 0.192 0.000 1.144 48 P CA 1.371 64.518 63.100 0.080 0.000 0.800 48 P CB 0.344 32.050 31.700 0.010 0.000 0.772 49 K N -1.814 118.626 120.400 0.066 0.000 2.296 49 K HA 0.100 4.420 4.320 0.001 0.000 0.200 49 K C 1.314 177.985 176.600 0.118 0.000 1.048 49 K CA 0.790 57.137 56.287 0.100 0.000 0.966 49 K CB -0.565 31.957 32.500 0.038 0.000 0.754 49 K HN 0.134 nan 8.250 nan 0.000 0.466 50 G N 2.248 111.002 108.800 -0.077 0.000 2.221 50 G HA2 -0.290 3.670 3.960 0.001 0.000 0.265 50 G HA3 -0.290 3.670 3.960 0.001 0.000 0.265 50 G C -0.392 174.534 174.900 0.043 0.000 1.041 50 G CA 0.354 45.285 45.100 -0.282 0.000 0.807 50 G HN 0.359 nan 8.290 nan 0.000 0.502 51 Q N -1.347 118.539 119.800 0.144 0.000 2.416 51 Q HA 0.724 5.065 4.340 0.001 0.000 0.279 51 Q C 0.171 176.317 176.000 0.243 0.000 1.101 51 Q CA -0.751 55.148 55.803 0.159 0.000 0.830 51 Q CB 2.918 31.718 28.738 0.104 0.000 1.402 51 Q HN 0.743 nan 8.270 nan 0.000 0.445 52 V N -1.596 118.405 119.914 0.145 0.000 2.667 52 V HA 0.736 4.856 4.120 0.001 0.000 0.308 52 V C -2.532 173.664 176.094 0.169 0.000 1.048 52 V CA -2.200 60.194 62.300 0.156 0.000 0.928 52 V CB 1.238 33.105 31.823 0.072 0.000 1.004 52 V HN 0.668 nan 8.190 nan 0.000 0.444 53 P HA 0.704 nan 4.420 nan 0.000 0.281 53 P C -0.863 176.550 177.300 0.189 0.000 1.264 53 P CA -0.432 62.782 63.100 0.189 0.000 0.824 53 P CB 1.900 33.694 31.700 0.156 0.000 1.092 54 A N 1.419 124.393 122.820 0.255 0.000 2.449 54 A HA 0.638 4.958 4.320 0.001 0.000 0.302 54 A C -1.610 176.149 177.584 0.292 0.000 1.048 54 A CA -0.658 51.504 52.037 0.208 0.000 0.708 54 A CB 1.211 20.282 19.000 0.118 0.000 1.274 54 A HN 0.506 nan 8.150 nan 0.000 0.410 55 L N 2.308 123.642 121.223 0.186 0.000 2.319 55 L HA 0.691 5.031 4.340 0.001 0.000 0.281 55 L C -1.308 175.659 176.870 0.162 0.000 1.005 55 L CA -0.598 54.348 54.840 0.177 0.000 0.828 55 L CB 1.445 43.565 42.059 0.101 0.000 1.227 55 L HN 0.666 nan 8.230 nan 0.000 0.415 56 L N 6.149 127.513 121.223 0.234 0.000 2.255 56 L HA 0.507 4.848 4.340 0.001 0.000 0.289 56 L C -0.695 176.255 176.870 0.134 0.000 1.046 56 L CA 0.013 54.974 54.840 0.200 0.000 0.816 56 L CB 0.583 42.846 42.059 0.340 0.000 1.197 56 L HN 0.593 nan 8.230 nan 0.000 0.427 57 L N 3.591 124.861 121.223 0.078 0.000 2.479 57 L HA 0.246 4.586 4.340 0.001 0.000 0.248 57 L C 0.957 177.872 176.870 0.076 0.000 1.205 57 L CA -0.544 54.339 54.840 0.072 0.000 0.817 57 L CB 0.250 42.318 42.059 0.016 0.000 1.162 57 L HN 0.589 nan 8.230 nan 0.000 0.486 58 D N 0.210 120.656 120.400 0.077 0.000 2.277 58 D HA -0.121 4.519 4.640 0.001 0.000 0.208 58 D C 0.987 177.318 176.300 0.052 0.000 0.962 58 D CA 0.929 54.970 54.000 0.067 0.000 0.865 58 D CB 0.107 40.948 40.800 0.068 0.000 0.939 58 D HN 0.629 nan 8.370 nan 0.000 0.510 59 D N -0.185 120.241 120.400 0.044 0.000 2.349 59 D HA 0.015 4.655 4.640 0.001 0.000 0.224 59 D C 1.557 177.874 176.300 0.028 0.000 1.029 59 D CA 0.754 54.774 54.000 0.032 0.000 0.879 59 D CB 0.087 40.902 40.800 0.025 0.000 0.906 59 D HN 0.232 nan 8.370 nan 0.000 0.528 60 G N -0.479 108.343 108.800 0.036 0.000 2.217 60 G HA2 -0.267 3.693 3.960 0.001 0.000 0.246 60 G HA3 -0.267 3.693 3.960 0.001 0.000 0.246 60 G C 0.509 175.422 174.900 0.022 0.000 0.990 60 G CA 0.280 45.402 45.100 0.036 0.000 0.627 60 G HN 0.473 nan 8.290 nan 0.000 0.522 61 T N 1.928 116.486 114.554 0.007 0.000 2.940 61 T HA 0.463 4.813 4.350 0.001 0.000 0.309 61 T C 0.243 174.931 174.700 -0.020 0.000 1.056 61 T CA 0.243 62.332 62.100 -0.018 0.000 1.137 61 T CB 1.344 70.189 68.868 -0.038 0.000 0.976 61 T HN 0.306 nan 8.240 nan 0.000 0.547 62 L N 3.788 124.989 121.223 -0.037 0.000 2.322 62 L HA 0.584 4.924 4.340 0.001 0.000 0.281 62 L C -1.078 175.758 176.870 -0.057 0.000 1.014 62 L CA -0.917 53.901 54.840 -0.036 0.000 0.815 62 L CB 1.593 43.613 42.059 -0.065 0.000 1.247 62 L HN 0.450 nan 8.230 nan 0.000 0.421 63 L N 4.284 125.478 121.223 -0.049 0.000 2.333 63 L HA 0.558 4.898 4.340 0.001 0.000 0.280 63 L C 0.196 177.057 176.870 -0.016 0.000 1.004 63 L CA -0.001 54.802 54.840 -0.062 0.000 0.820 63 L CB 1.908 43.894 42.059 -0.122 0.000 1.247 63 L HN 0.749 nan 8.230 nan 0.000 0.416 64 T N 0.812 115.359 114.554 -0.013 0.000 2.919 64 T HA 0.733 5.084 4.350 0.001 0.000 0.282 64 T C -0.993 173.719 174.700 0.021 0.000 1.020 64 T CA -0.693 61.415 62.100 0.013 0.000 0.994 64 T CB 1.355 70.222 68.868 -0.001 0.000 1.180 64 T HN 0.555 nan 8.240 nan 0.000 0.566 65 E N -0.722 119.500 120.200 0.037 0.000 7.319 65 E HA -0.124 4.226 4.350 0.001 0.000 0.251 65 E C 0.914 177.528 176.600 0.024 0.000 0.944 65 E CA 0.620 57.042 56.400 0.037 0.000 1.530 65 E CB -1.527 28.192 29.700 0.030 0.000 0.918 65 E HN 1.106 nan 8.360 nan 0.000 0.271 66 G N 2.055 110.862 108.800 0.013 0.000 2.513 66 G HA2 -0.303 3.658 3.960 0.001 0.000 0.219 66 G HA3 -0.303 3.658 3.960 0.001 0.000 0.219 66 G C 1.458 176.294 174.900 -0.108 0.000 1.160 66 G CA 1.133 46.193 45.100 -0.068 0.000 0.767 66 G HN 0.385 nan 8.290 nan 0.000 0.571 67 V N 1.328 121.191 119.914 -0.084 0.000 2.343 67 V HA -0.121 4.000 4.120 0.001 0.000 0.247 67 V C 3.293 179.398 176.094 0.017 0.000 1.051 67 V CA 2.113 64.395 62.300 -0.030 0.000 1.036 67 V CB -0.796 31.065 31.823 0.063 0.000 0.654 67 V HN 0.523 nan 8.190 nan 0.000 0.451 68 A N -0.136 122.701 122.820 0.029 0.000 1.873 68 A HA -0.137 4.184 4.320 0.001 0.000 0.215 68 A C 2.173 179.798 177.584 0.069 0.000 1.186 68 A CA 1.739 53.804 52.037 0.047 0.000 0.616 68 A CB -0.514 18.505 19.000 0.032 0.000 0.823 68 A HN 0.478 nan 8.150 nan 0.000 0.442 69 I N -0.642 119.959 120.570 0.052 0.000 2.163 69 I HA -0.351 3.819 4.170 0.001 0.000 0.243 69 I C 2.771 178.951 176.117 0.105 0.000 1.085 69 I CA 1.825 63.180 61.300 0.091 0.000 1.347 69 I CB -0.340 37.693 38.000 0.055 0.000 1.044 69 I HN 0.352 nan 8.210 nan 0.000 0.408 70 M N -0.442 119.178 119.600 0.033 0.000 2.149 70 M HA -0.269 4.211 4.480 0.001 0.000 0.261 70 M C 2.348 178.661 176.300 0.022 0.000 1.064 70 M CA 1.866 57.170 55.300 0.006 0.000 1.102 70 M CB -0.368 32.208 32.600 -0.039 0.000 1.369 70 M HN 0.287 nan 8.290 nan 0.000 0.408 71 Q N -1.119 118.711 119.800 0.049 0.000 2.123 71 Q HA -0.185 4.155 4.340 0.001 0.000 0.199 71 Q C 1.911 177.951 176.000 0.068 0.000 0.966 71 Q CA 1.476 57.308 55.803 0.048 0.000 0.845 71 Q CB -0.210 28.566 28.738 0.063 0.000 0.907 71 Q HN 0.592 nan 8.270 nan 0.000 0.439 72 Y N 1.220 121.519 120.300 -0.003 0.000 2.145 72 Y HA -0.260 4.290 4.550 0.001 0.000 0.286 72 Y C 1.795 177.693 175.900 -0.003 0.000 1.145 72 Y CA 1.440 59.541 58.100 0.001 0.000 1.148 72 Y CB -0.104 38.359 38.460 0.006 0.000 0.981 72 Y HN -0.002 nan 8.280 nan 0.000 0.507 73 L N 0.096 121.234 121.223 -0.141 0.000 2.017 73 L HA -0.197 4.143 4.340 0.001 0.000 0.208 73 L C 2.883 179.649 176.870 -0.175 0.000 1.073 73 L CA 1.196 55.899 54.840 -0.229 0.000 0.745 73 L CB -1.065 40.947 42.059 -0.078 0.000 0.894 73 L HN 0.354 nan 8.230 nan 0.000 0.432 74 A N -0.310 122.451 122.820 -0.098 0.000 1.933 74 A HA -0.220 4.100 4.320 0.001 0.000 0.218 74 A C 1.938 179.468 177.584 -0.091 0.000 1.175 74 A CA 1.887 53.876 52.037 -0.080 0.000 0.628 74 A CB -0.507 18.459 19.000 -0.058 0.000 0.814 74 A HN 0.348 nan 8.150 nan 0.000 0.444 75 D N -0.070 120.273 120.400 -0.096 0.000 2.218 75 D HA -0.114 4.526 4.640 0.001 0.000 0.204 75 D C 2.372 178.604 176.300 -0.114 0.000 0.976 75 D CA 1.576 55.526 54.000 -0.084 0.000 0.853 75 D CB -0.214 40.556 40.800 -0.050 0.000 0.939 75 D HN 0.586 nan 8.370 nan 0.000 0.481 76 S N -0.061 115.524 115.700 -0.193 0.000 2.447 76 S HA -0.087 4.383 4.470 0.001 0.000 0.233 76 S C 1.174 175.702 174.600 -0.120 0.000 1.006 76 S CA 0.553 58.634 58.200 -0.198 0.000 0.957 76 S CB -0.134 62.864 63.200 -0.337 0.000 0.773 76 S HN 0.077 nan 8.310 nan 0.000 0.507 77 V N -1.576 118.277 119.914 -0.101 0.000 2.361 77 V HA 0.513 4.634 4.120 0.001 0.000 0.252 77 V C -1.936 174.126 176.094 -0.054 0.000 0.986 77 V CA -1.733 60.527 62.300 -0.067 0.000 1.033 77 V CB 0.725 32.512 31.823 -0.060 0.000 1.282 77 V HN 0.049 nan 8.190 nan 0.000 0.514 78 P HA -0.098 nan 4.420 nan 0.000 0.220 78 P C 0.749 178.029 177.300 -0.033 0.000 1.148 78 P CA 1.267 64.343 63.100 -0.040 0.000 0.803 78 P CB 0.430 32.110 31.700 -0.034 0.000 0.782 79 D N -0.199 120.183 120.400 -0.029 0.000 2.264 79 D HA -0.070 4.571 4.640 0.001 0.000 0.208 79 D C 2.003 178.287 176.300 -0.025 0.000 0.966 79 D CA 0.677 54.663 54.000 -0.024 0.000 0.864 79 D CB -0.402 40.386 40.800 -0.022 0.000 0.933 79 D HN 0.257 nan 8.370 nan 0.000 0.499 80 R N 0.246 120.728 120.500 -0.029 0.000 2.276 80 R HA 0.062 4.402 4.340 0.001 0.000 0.203 80 R C 0.364 176.649 176.300 -0.025 0.000 1.017 80 R CA 0.171 56.254 56.100 -0.028 0.000 1.010 80 R CB 0.031 30.314 30.300 -0.029 0.000 0.900 80 R HN 0.185 nan 8.270 nan 0.000 0.469 81 Q N -0.422 119.360 119.800 -0.030 0.000 2.494 81 Q HA -0.207 4.133 4.340 0.001 0.000 0.272 81 Q C 0.578 176.550 176.000 -0.045 0.000 1.145 81 Q CA 0.298 56.081 55.803 -0.034 0.000 0.943 81 Q CB -1.940 26.783 28.738 -0.026 0.000 1.338 81 Q HN 0.414 nan 8.270 nan 0.000 0.492 82 L N -0.623 120.573 121.223 -0.044 0.000 2.291 82 L HA 0.027 4.367 4.340 0.001 0.000 0.214 82 L C 0.680 177.496 176.870 -0.090 0.000 1.120 82 L CA 0.763 55.562 54.840 -0.068 0.000 0.799 82 L CB 0.171 42.206 42.059 -0.040 0.000 0.925 82 L HN 0.322 nan 8.230 nan 0.000 0.446 83 L N -0.943 120.237 121.223 -0.072 0.000 2.565 83 L HA 0.609 4.950 4.340 0.001 0.000 0.261 83 L C -0.384 176.442 176.870 -0.073 0.000 0.932 83 L CA -0.424 54.372 54.840 -0.073 0.000 0.878 83 L CB 1.317 43.338 42.059 -0.063 0.000 1.333 83 L HN -0.138 nan 8.230 nan 0.000 0.409 84 A N 5.431 128.200 122.820 -0.085 0.000 2.346 84 A HA 0.785 5.106 4.320 0.001 0.000 0.252 84 A C -2.466 175.058 177.584 -0.101 0.000 1.089 84 A CA -0.992 50.996 52.037 -0.082 0.000 0.797 84 A CB -0.583 18.368 19.000 -0.082 0.000 1.047 84 A HN 0.581 nan 8.150 nan 0.000 0.494 85 P HA 0.229 nan 4.420 nan 0.000 0.272 85 P C -0.206 177.043 177.300 -0.085 0.000 1.230 85 P CA -0.344 62.719 63.100 -0.061 0.000 0.788 85 P CB 0.283 31.966 31.700 -0.028 0.000 0.949 86 V N 2.432 122.322 119.914 -0.040 0.000 2.814 86 V HA -0.146 3.975 4.120 0.001 0.000 0.307 86 V C 1.032 177.177 176.094 0.086 0.000 1.089 86 V CA 1.078 63.392 62.300 0.024 0.000 1.212 86 V CB -1.347 30.517 31.823 0.069 0.000 0.912 86 V HN 0.772 nan 8.190 nan 0.000 0.497 87 N N 0.914 119.763 118.700 0.249 0.000 2.753 87 N HA -0.172 4.569 4.740 0.001 0.000 0.251 87 N C 0.018 175.651 175.510 0.204 0.000 1.097 87 N CA 0.747 53.965 53.050 0.280 0.000 0.786 87 N CB -0.802 37.771 38.487 0.144 0.000 1.137 87 N HN 0.872 nan 8.380 nan 0.000 0.566 88 S N -0.556 115.206 115.700 0.103 0.000 2.525 88 S HA 0.527 4.997 4.470 0.001 0.000 0.290 88 S C 1.005 175.651 174.600 0.076 0.000 1.152 88 S CA -0.936 57.297 58.200 0.056 0.000 1.072 88 S CB 2.149 65.341 63.200 -0.015 0.000 1.027 88 S HN 0.178 nan 8.310 nan 0.000 0.500 89 I N 3.378 124.028 120.570 0.133 0.000 2.286 89 I HA -0.148 4.022 4.170 0.001 0.000 0.248 89 I C 2.452 178.624 176.117 0.092 0.000 1.115 89 I CA 2.179 63.585 61.300 0.178 0.000 1.392 89 I CB -0.823 37.255 38.000 0.129 0.000 1.065 89 I HN 0.945 nan 8.210 nan 0.000 0.418 90 S N 0.444 116.160 115.700 0.026 0.000 2.399 90 S HA -0.262 4.208 4.470 0.001 0.000 0.231 90 S C 2.327 176.888 174.600 -0.065 0.000 1.022 90 S CA 1.181 59.384 58.200 0.006 0.000 0.983 90 S CB -0.791 62.413 63.200 0.006 0.000 0.803 90 S HN 0.593 nan 8.310 nan 0.000 0.480 91 R N 0.177 120.552 120.500 -0.208 0.000 2.073 91 R HA -0.110 4.230 4.340 0.001 0.000 0.234 91 R C 1.956 178.024 176.300 -0.387 0.000 1.134 91 R CA 1.848 57.725 56.100 -0.371 0.000 0.952 91 R CB -0.448 29.488 30.300 -0.606 0.000 0.850 91 R HN 0.639 nan 8.270 nan 0.000 0.433 92 Y N 0.354 120.684 120.300 0.049 0.000 2.373 92 Y HA -0.028 4.522 4.550 0.000 0.000 0.293 92 Y C 2.370 178.304 175.900 0.057 0.000 1.129 92 Y CA 0.560 58.687 58.100 0.046 0.000 1.226 92 Y CB 0.079 38.557 38.460 0.030 0.000 1.000 92 Y HN -0.090 nan 8.280 nan 0.000 0.549 93 K N -0.138 120.351 120.400 0.150 0.000 2.097 93 K HA -0.111 4.210 4.320 0.001 0.000 0.206 93 K C 1.931 178.674 176.600 0.238 0.000 1.049 93 K CA 1.656 58.043 56.287 0.166 0.000 0.933 93 K CB -0.684 31.919 32.500 0.172 0.000 0.717 93 K HN 0.289 nan 8.250 nan 0.000 0.442 94 T N 1.998 116.651 114.554 0.165 0.000 2.777 94 T HA -0.054 4.297 4.350 0.001 0.000 0.266 94 T C 2.083 176.895 174.700 0.186 0.000 1.040 94 T CA 0.992 63.195 62.100 0.173 0.000 1.141 94 T CB -0.172 68.728 68.868 0.054 0.000 0.868 94 T HN 0.124 nan 8.240 nan 0.000 0.444 95 I N 1.049 121.695 120.570 0.127 0.000 2.208 95 I HA -0.184 3.987 4.170 0.001 0.000 0.245 95 I C 2.734 178.942 176.117 0.152 0.000 1.097 95 I CA 1.382 62.769 61.300 0.144 0.000 1.363 95 I CB -0.372 37.718 38.000 0.149 0.000 1.051 95 I HN 0.357 nan 8.210 nan 0.000 0.413 96 E N 0.649 120.918 120.200 0.115 0.000 2.038 96 E HA -0.269 4.082 4.350 0.001 0.000 0.195 96 E C 2.190 178.768 176.600 -0.038 0.000 1.000 96 E CA 1.815 58.217 56.400 0.004 0.000 0.803 96 E CB -0.260 29.389 29.700 -0.085 0.000 0.750 96 E HN 0.454 nan 8.360 nan 0.000 0.448 97 W N 0.976 122.346 121.300 0.118 0.000 2.338 97 W HA -0.170 4.491 4.660 0.000 0.000 0.304 97 W C 2.373 179.014 176.519 0.203 0.000 1.212 97 W CA 0.860 58.288 57.345 0.140 0.000 1.264 97 W CB -0.373 29.130 29.460 0.072 0.000 1.142 97 W HN 0.152 nan 8.180 nan 0.000 0.512 98 L N -0.148 121.318 121.223 0.405 0.000 2.013 98 L HA -0.301 4.039 4.340 0.001 0.000 0.212 98 L C 2.206 179.292 176.870 0.360 0.000 1.073 98 L CA 1.839 56.924 54.840 0.408 0.000 0.753 98 L CB -1.048 41.193 42.059 0.302 0.000 0.890 98 L HN 0.081 nan 8.230 nan 0.000 0.432 99 N N -0.799 118.050 118.700 0.248 0.000 2.142 99 N HA -0.250 4.490 4.740 0.001 0.000 0.186 99 N C 1.861 177.468 175.510 0.163 0.000 1.023 99 N CA 1.038 54.198 53.050 0.183 0.000 0.852 99 N CB -0.223 38.335 38.487 0.119 0.000 0.998 99 N HN 0.305 nan 8.380 nan 0.000 0.424 100 Y N 0.650 120.970 120.300 0.032 0.000 2.128 100 Y HA -0.115 4.436 4.550 0.000 0.000 0.284 100 Y C 1.879 177.822 175.900 0.070 0.000 1.154 100 Y CA 1.651 59.744 58.100 -0.011 0.000 1.149 100 Y CB -0.225 38.140 38.460 -0.158 0.000 0.976 100 Y HN 0.101 nan 8.280 nan 0.000 0.505 101 I N 0.032 120.739 120.570 0.229 0.000 2.202 101 I HA -0.303 3.867 4.170 0.001 0.000 0.242 101 I C 2.699 178.783 176.117 -0.054 0.000 1.091 101 I CA 1.205 62.514 61.300 0.015 0.000 1.368 101 I CB -0.754 37.143 38.000 -0.172 0.000 1.058 101 I HN 0.332 nan 8.210 nan 0.000 0.410 102 A N 0.626 123.521 122.820 0.125 0.000 1.883 102 A HA -0.246 4.074 4.320 0.001 0.000 0.217 102 A C 2.421 180.072 177.584 0.112 0.000 1.186 102 A CA 2.729 54.918 52.037 0.254 0.000 0.624 102 A CB -1.153 18.042 19.000 0.325 0.000 0.822 102 A HN 0.526 nan 8.150 nan 0.000 0.444 103 T N -4.212 110.360 114.554 0.031 0.000 3.040 103 T HA 0.116 4.466 4.350 0.001 0.000 0.252 103 T C 1.416 176.068 174.700 -0.081 0.000 1.064 103 T CA 0.987 63.079 62.100 -0.014 0.000 1.110 103 T CB 0.113 68.970 68.868 -0.019 0.000 0.921 103 T HN 0.354 nan 8.240 nan 0.000 0.480 104 E N 0.650 120.720 120.200 -0.217 0.000 2.330 104 E HA 0.359 4.710 4.350 0.001 0.000 0.200 104 E C 1.968 178.425 176.600 -0.238 0.000 0.922 104 E CA 0.249 56.444 56.400 -0.341 0.000 0.935 104 E CB 0.303 29.539 29.700 -0.773 0.000 0.917 104 E HN 0.461 nan 8.360 nan 0.000 0.491 105 L N -0.589 120.554 121.223 -0.133 0.000 2.379 105 L HA 0.135 4.475 4.340 0.001 0.000 0.190 105 L C 2.578 179.670 176.870 0.370 0.000 1.111 105 L CA 0.338 55.216 54.840 0.063 0.000 0.820 105 L CB -0.707 41.428 42.059 0.127 0.000 1.046 105 L HN 0.118 nan 8.230 nan 0.000 0.485 106 H N 0.827 120.065 119.070 0.280 0.000 2.252 106 H HA -0.294 4.262 4.556 0.001 0.000 0.292 106 H C 2.177 177.754 175.328 0.415 0.000 1.082 106 H CA 2.141 58.478 56.048 0.482 0.000 1.229 106 H CB 0.295 30.263 29.762 0.344 0.000 1.353 106 H HN -0.036 nan 8.280 nan 0.000 0.488 107 K N 0.249 120.872 120.400 0.372 0.000 2.209 107 K HA -0.054 4.266 4.320 0.001 0.000 0.204 107 K C 2.242 178.955 176.600 0.188 0.000 1.048 107 K CA 1.036 57.452 56.287 0.215 0.000 0.940 107 K CB -0.611 31.939 32.500 0.084 0.000 0.729 107 K HN 0.472 nan 8.250 nan 0.000 0.451 108 G N -0.293 108.584 108.800 0.128 0.000 2.446 108 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 108 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 108 G C 1.269 176.163 174.900 -0.009 0.000 1.168 108 G CA 0.911 46.002 45.100 -0.015 0.000 0.771 108 G HN 0.314 nan 8.290 nan 0.000 0.551 109 F N 1.302 121.379 119.950 0.212 0.000 2.293 109 F HA 0.004 4.531 4.527 0.000 0.000 0.300 109 F C 3.045 178.991 175.800 0.244 0.000 1.086 109 F CA 1.434 59.577 58.000 0.239 0.000 1.375 109 F CB -0.603 38.656 39.000 0.431 0.000 1.045 109 F HN 0.033 nan 8.300 nan 0.000 0.516 110 T N 0.567 115.379 114.554 0.430 0.000 2.720 110 T HA -0.140 4.210 4.350 0.001 0.000 0.268 110 T C -0.411 174.456 174.700 0.279 0.000 1.037 110 T CA 1.477 63.791 62.100 0.356 0.000 1.144 110 T CB -1.235 67.795 68.868 0.269 0.000 0.864 110 T HN 0.100 nan 8.240 nan 0.000 0.444 111 P HA -0.051 nan 4.420 nan 0.000 0.217 111 P C 1.119 178.473 177.300 0.089 0.000 1.151 111 P CA 0.966 64.163 63.100 0.162 0.000 0.849 111 P CB -0.297 31.506 31.700 0.171 0.000 0.787 112 L N -3.155 118.072 121.223 0.007 0.000 2.749 112 L HA -0.041 4.300 4.340 0.001 0.000 0.245 112 L C 1.153 177.758 176.870 -0.441 0.000 1.156 112 L CA 0.722 55.438 54.840 -0.207 0.000 0.890 112 L CB -0.670 41.212 42.059 -0.296 0.000 1.036 112 L HN -0.013 nan 8.230 nan 0.000 0.441 113 F N -1.561 118.401 119.950 0.020 0.000 2.671 113 F HA 0.204 4.731 4.527 0.001 0.000 0.303 113 F C 1.406 177.206 175.800 0.000 0.000 0.935 113 F CA -0.596 57.395 58.000 -0.014 0.000 1.136 113 F CB 0.285 39.245 39.000 -0.067 0.000 0.929 113 F HN -0.175 nan 8.300 nan 0.000 0.659 114 R N 2.386 122.998 120.500 0.186 0.000 2.738 114 R HA 0.133 4.473 4.340 0.001 0.000 0.268 114 R C -1.625 174.725 176.300 0.084 0.000 1.062 114 R CA -1.035 55.138 56.100 0.121 0.000 1.158 114 R CB -0.232 30.132 30.300 0.108 0.000 1.046 114 R HN -0.012 nan 8.270 nan 0.000 0.493 115 P HA -0.098 nan 4.420 nan 0.000 0.217 115 P C 0.448 177.773 177.300 0.041 0.000 1.153 115 P CA 1.040 64.169 63.100 0.048 0.000 0.843 115 P CB -0.014 31.711 31.700 0.041 0.000 0.794 116 D N -0.061 120.364 120.400 0.041 0.000 2.354 116 D HA -0.115 4.525 4.640 0.001 0.000 0.216 116 D C 0.642 176.960 176.300 0.029 0.000 0.970 116 D CA 0.801 54.818 54.000 0.029 0.000 0.905 116 D CB -1.526 39.288 40.800 0.022 0.000 0.903 116 D HN 0.087 nan 8.370 nan 0.000 0.508 117 T N 1.688 116.273 114.554 0.052 0.000 2.752 117 T HA 0.272 4.623 4.350 0.001 0.000 0.295 117 T C -2.372 172.370 174.700 0.071 0.000 0.923 117 T CA -1.742 60.405 62.100 0.078 0.000 1.112 117 T CB 0.599 69.546 68.868 0.131 0.000 0.884 117 T HN -0.009 nan 8.240 nan 0.000 0.525 118 P HA 0.213 nan 4.420 nan 0.000 0.271 118 P C 0.867 178.213 177.300 0.077 0.000 1.216 118 P CA -0.323 62.811 63.100 0.057 0.000 0.776 118 P CB 0.725 32.450 31.700 0.041 0.000 0.881 119 E N 2.142 122.369 120.200 0.045 0.000 2.187 119 E HA -0.221 4.129 4.350 0.001 0.000 0.199 119 E C 1.233 177.859 176.600 0.043 0.000 1.004 119 E CA 1.659 58.078 56.400 0.032 0.000 0.813 119 E CB -0.194 29.516 29.700 0.017 0.000 0.736 119 E HN 0.615 nan 8.360 nan 0.000 0.468 120 E N -0.759 119.478 120.200 0.061 0.000 2.299 120 E HA -0.106 4.245 4.350 0.001 0.000 0.193 120 E C 1.655 178.323 176.600 0.115 0.000 0.998 120 E CA 0.326 56.764 56.400 0.063 0.000 0.851 120 E CB -0.263 29.467 29.700 0.050 0.000 0.795 120 E HN 0.246 nan 8.360 nan 0.000 0.492 121 Y N 1.490 121.780 120.300 -0.015 0.000 2.395 121 Y HA 0.031 4.582 4.550 0.001 0.000 0.293 121 Y C 1.714 177.600 175.900 -0.024 0.000 1.123 121 Y CA 0.827 58.917 58.100 -0.017 0.000 1.227 121 Y CB 0.106 38.557 38.460 -0.014 0.000 1.012 121 Y HN -0.185 nan 8.280 nan 0.000 0.552 122 K N 0.241 120.633 120.400 -0.012 0.000 2.063 122 K HA -0.141 4.180 4.320 0.001 0.000 0.208 122 K C -0.792 175.721 176.600 -0.144 0.000 1.048 122 K CA 2.012 58.233 56.287 -0.109 0.000 0.928 122 K CB -1.084 31.386 32.500 -0.050 0.000 0.713 122 K HN 0.257 nan 8.250 nan 0.000 0.442 123 P HA -0.077 nan 4.420 nan 0.000 0.217 123 P C 0.961 178.188 177.300 -0.122 0.000 1.151 123 P CA 1.179 64.226 63.100 -0.088 0.000 0.828 123 P CB 0.110 31.780 31.700 -0.049 0.000 0.788 124 T N -0.645 113.820 114.554 -0.149 0.000 2.708 124 T HA -0.105 4.245 4.350 0.001 0.000 0.266 124 T C 1.772 176.311 174.700 -0.268 0.000 1.037 124 T CA 1.290 63.284 62.100 -0.176 0.000 1.146 124 T CB -0.894 67.892 68.868 -0.136 0.000 0.865 124 T HN -0.182 nan 8.240 nan 0.000 0.435 125 V N 1.476 121.133 119.914 -0.429 0.000 2.252 125 V HA -0.240 3.880 4.120 0.001 0.000 0.249 125 V C 2.582 178.512 176.094 -0.273 0.000 1.056 125 V CA 1.898 63.947 62.300 -0.418 0.000 1.022 125 V CB -0.586 30.962 31.823 -0.459 0.000 0.641 125 V HN 0.401 nan 8.190 nan 0.000 0.445 126 R N -0.010 120.356 120.500 -0.223 0.000 2.096 126 R HA -0.100 4.241 4.340 0.001 0.000 0.235 126 R C 2.385 178.600 176.300 -0.141 0.000 1.127 126 R CA 1.452 57.447 56.100 -0.174 0.000 0.968 126 R CB -0.557 29.667 30.300 -0.126 0.000 0.861 126 R HN 0.564 nan 8.270 nan 0.000 0.440 127 A N 0.748 123.493 122.820 -0.124 0.000 1.929 127 A HA -0.160 4.161 4.320 0.001 0.000 0.216 127 A C 2.006 179.537 177.584 -0.088 0.000 1.176 127 A CA 0.922 52.906 52.037 -0.089 0.000 0.628 127 A CB -0.246 18.711 19.000 -0.072 0.000 0.816 127 A HN 0.283 nan 8.150 nan 0.000 0.444 128 Q N -0.409 119.322 119.800 -0.115 0.000 2.050 128 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 128 Q C 2.051 177.986 176.000 -0.109 0.000 0.980 128 Q CA 1.540 57.280 55.803 -0.105 0.000 0.840 128 Q CB -0.312 28.349 28.738 -0.127 0.000 0.898 128 Q HN 0.676 nan 8.270 nan 0.000 0.424 129 L N 0.712 121.836 121.223 -0.165 0.000 2.083 129 L HA -0.214 4.126 4.340 0.001 0.000 0.209 129 L C 2.344 179.156 176.870 -0.098 0.000 1.083 129 L CA 0.872 55.596 54.840 -0.193 0.000 0.752 129 L CB -0.406 41.433 42.059 -0.366 0.000 0.899 129 L HN 0.228 nan 8.230 nan 0.000 0.433 130 E N 0.153 120.307 120.200 -0.077 0.000 2.051 130 E HA -0.234 4.117 4.350 0.001 0.000 0.192 130 E C 2.122 178.725 176.600 0.006 0.000 0.991 130 E CA 1.077 57.459 56.400 -0.031 0.000 0.799 130 E CB -0.171 29.510 29.700 -0.031 0.000 0.748 130 E HN 0.233 nan 8.360 nan 0.000 0.449 131 K N 1.465 121.866 120.400 0.001 0.000 2.020 131 K HA -0.146 4.174 4.320 0.001 0.000 0.212 131 K C 2.055 178.709 176.600 0.090 0.000 1.050 131 K CA 1.499 57.806 56.287 0.034 0.000 0.929 131 K CB -0.246 32.260 32.500 0.010 0.000 0.714 131 K HN -0.023 nan 8.250 nan 0.000 0.443 132 K N 0.027 120.477 120.400 0.084 0.000 2.147 132 K HA -0.061 4.260 4.320 0.001 0.000 0.205 132 K C 1.958 178.722 176.600 0.273 0.000 1.049 132 K CA 1.151 57.560 56.287 0.203 0.000 0.936 132 K CB -0.128 32.449 32.500 0.129 0.000 0.722 132 K HN 0.055 nan 8.250 nan 0.000 0.446 133 L N 0.428 121.746 121.223 0.159 0.000 2.156 133 L HA -0.167 4.173 4.340 0.001 0.000 0.208 133 L C 2.333 179.280 176.870 0.128 0.000 1.095 133 L CA 0.932 55.860 54.840 0.146 0.000 0.770 133 L CB -0.260 41.851 42.059 0.087 0.000 0.914 133 L HN 0.148 nan 8.230 nan 0.000 0.439 134 Q N -0.843 119.030 119.800 0.120 0.000 2.096 134 Q HA -0.265 4.076 4.340 0.001 0.000 0.204 134 Q C 2.038 178.117 176.000 0.132 0.000 0.982 134 Q CA 2.112 57.978 55.803 0.106 0.000 0.850 134 Q CB -0.365 28.428 28.738 0.092 0.000 0.901 134 Q HN 0.504 nan 8.270 nan 0.000 0.422 135 Y N -0.230 120.119 120.300 0.080 0.000 2.181 135 Y HA -0.230 4.320 4.550 0.001 0.000 0.288 135 Y C 1.892 177.852 175.900 0.100 0.000 1.146 135 Y CA 1.276 59.425 58.100 0.082 0.000 1.164 135 Y CB -0.164 38.352 38.460 0.092 0.000 0.982 135 Y HN -0.097 nan 8.280 nan 0.000 0.515 136 V N 0.986 120.962 119.914 0.104 0.000 2.295 136 V HA -0.343 3.778 4.120 0.001 0.000 0.246 136 V C 2.184 178.199 176.094 -0.132 0.000 1.049 136 V CA 2.260 64.557 62.300 -0.006 0.000 1.024 136 V CB -1.046 30.854 31.823 0.128 0.000 0.648 136 V HN 0.496 nan 8.190 nan 0.000 0.447 137 N N 0.086 118.766 118.700 -0.035 0.000 2.104 137 N HA -0.206 4.535 4.740 0.001 0.000 0.190 137 N C 1.828 177.300 175.510 -0.065 0.000 1.024 137 N CA 1.604 54.656 53.050 0.003 0.000 0.853 137 N CB -0.106 38.428 38.487 0.078 0.000 1.008 137 N HN 0.432 nan 8.380 nan 0.000 0.424 138 E N 0.024 120.158 120.200 -0.110 0.000 2.106 138 E HA -0.073 4.278 4.350 0.001 0.000 0.192 138 E C 1.957 178.400 176.600 -0.261 0.000 0.984 138 E CA 0.950 57.250 56.400 -0.167 0.000 0.806 138 E CB -0.549 29.084 29.700 -0.111 0.000 0.750 138 E HN 0.506 nan 8.360 nan 0.000 0.458 139 A N 1.131 123.751 122.820 -0.335 0.000 1.978 139 A HA -0.144 4.177 4.320 0.001 0.000 0.220 139 A C 2.252 179.650 177.584 -0.311 0.000 1.170 139 A CA 1.091 52.941 52.037 -0.311 0.000 0.636 139 A CB -0.604 18.205 19.000 -0.319 0.000 0.810 139 A HN 0.190 nan 8.150 nan 0.000 0.448 140 L N 0.046 121.069 121.223 -0.333 0.000 2.554 140 L HA -0.010 4.330 4.340 0.001 0.000 0.226 140 L C 1.453 178.111 176.870 -0.353 0.000 1.137 140 L CA 0.150 54.806 54.840 -0.306 0.000 0.863 140 L CB -0.438 41.475 42.059 -0.243 0.000 0.985 140 L HN 0.486 nan 8.230 nan 0.000 0.451 146 I N 1.854 122.443 120.570 0.030 0.000 2.394 146 I HA -0.044 4.127 4.170 0.001 0.000 0.251 146 I C 0.806 176.676 176.117 -0.413 0.000 1.136 146 I CA 1.091 62.127 61.300 -0.440 0.000 1.425 146 I CB -0.249 37.276 38.000 -0.792 0.000 1.079 146 I HN 0.401 nan 8.210 nan 0.000 0.425 147 C N 0.333 119.532 119.300 -0.168 0.000 2.653 147 C HA 0.846 5.307 4.460 0.001 0.000 0.291 147 C C 0.520 175.534 174.990 0.040 0.000 1.064 147 C CA -0.450 58.542 59.018 -0.042 0.000 1.469 147 C CB -0.383 27.378 27.740 0.036 0.000 1.861 147 C HN 0.916 nan 8.230 nan 0.000 0.434 148 G N 3.810 112.644 108.800 0.056 0.000 2.681 148 G HA2 -0.130 3.830 3.960 0.001 0.000 0.220 148 G HA3 -0.130 3.830 3.960 0.001 0.000 0.220 148 G C -0.006 174.994 174.900 0.167 0.000 1.353 148 G CA 0.377 45.527 45.100 0.085 0.000 0.872 148 G HN 0.687 nan 8.290 nan 0.000 0.557 149 Q N -0.087 119.809 119.800 0.161 0.000 2.444 149 Q HA 0.256 4.596 4.340 0.001 0.000 0.206 149 Q C 1.333 177.527 176.000 0.323 0.000 0.948 149 Q CA 0.718 56.663 55.803 0.237 0.000 0.946 149 Q CB 0.217 29.036 28.738 0.135 0.000 1.027 149 Q HN 0.365 nan 8.270 nan 0.000 0.513 150 R N -0.268 120.345 120.500 0.189 0.000 2.604 150 R HA 0.304 4.644 4.340 0.001 0.000 0.287 150 R C -0.979 175.214 176.300 -0.179 0.000 0.970 150 R CA -1.146 54.977 56.100 0.038 0.000 0.946 150 R CB 0.402 30.703 30.300 0.003 0.000 1.127 150 R HN 0.098 nan 8.270 nan 0.000 0.473 151 F N 1.994 121.562 119.950 -0.635 0.000 2.495 151 F HA 0.215 4.742 4.527 0.000 0.000 0.365 151 F C 0.374 175.939 175.800 -0.391 0.000 1.090 151 F CA 0.382 57.870 58.000 -0.854 0.000 1.235 151 F CB 0.652 39.019 39.000 -1.054 0.000 1.119 151 F HN 0.551 nan 8.300 nan 0.000 0.562 152 T N 3.432 117.417 114.554 -0.949 0.000 2.864 152 T HA 0.347 4.697 4.350 0.001 0.000 0.289 152 T C 1.346 175.614 174.700 -0.720 0.000 1.082 152 T CA -0.308 61.429 62.100 -0.605 0.000 1.009 152 T CB 1.033 69.733 68.868 -0.281 0.000 1.234 152 T HN 0.689 nan 8.240 nan 0.000 0.526 153 I N -0.596 119.773 120.570 -0.336 0.000 2.423 153 I HA 0.051 4.221 4.170 0.001 0.000 0.254 153 I C 2.523 178.586 176.117 -0.090 0.000 1.151 153 I CA 1.437 62.622 61.300 -0.191 0.000 1.421 153 I CB -0.939 37.015 38.000 -0.077 0.000 1.079 153 I HN 0.670 nan 8.210 nan 0.000 0.431 154 A N 1.668 124.449 122.820 -0.064 0.000 1.930 154 A HA -0.194 4.126 4.320 0.001 0.000 0.217 154 A C 2.016 179.622 177.584 0.037 0.000 1.175 154 A CA 1.927 54.008 52.037 0.073 0.000 0.627 154 A CB -0.696 18.369 19.000 0.109 0.000 0.815 154 A HN 0.525 nan 8.150 nan 0.000 0.443 155 D N 0.330 120.653 120.400 -0.128 0.000 2.123 155 D HA -0.131 4.509 4.640 0.001 0.000 0.196 155 D C 2.232 178.631 176.300 0.164 0.000 0.992 155 D CA 1.511 55.539 54.000 0.047 0.000 0.833 155 D CB -0.298 40.398 40.800 -0.173 0.000 0.954 155 D HN 0.459 nan 8.370 nan 0.000 0.455 156 A N 0.680 123.477 122.820 -0.039 0.000 1.877 156 A HA -0.227 4.093 4.320 0.001 0.000 0.216 156 A C 2.182 179.947 177.584 0.302 0.000 1.186 156 A CA 1.107 53.242 52.037 0.164 0.000 0.620 156 A CB -0.888 18.165 19.000 0.090 0.000 0.822 156 A HN 0.230 nan 8.150 nan 0.000 0.443 157 Y N 0.008 120.367 120.300 0.098 0.000 2.220 157 Y HA -0.055 4.495 4.550 0.001 0.000 0.291 157 Y C 2.073 178.025 175.900 0.088 0.000 1.129 157 Y CA 0.898 59.050 58.100 0.086 0.000 1.161 157 Y CB -0.609 37.914 38.460 0.105 0.000 0.997 157 Y HN 0.252 nan 8.280 nan 0.000 0.522 158 L N -0.949 120.414 121.223 0.233 0.000 2.017 158 L HA -0.268 4.073 4.340 0.001 0.000 0.208 158 L C 2.461 179.468 176.870 0.228 0.000 1.073 158 L CA 1.962 56.876 54.840 0.124 0.000 0.745 158 L CB -0.831 41.261 42.059 0.055 0.000 0.894 158 L HN 0.270 nan 8.230 nan 0.000 0.432 159 F N 0.866 120.999 119.950 0.306 0.000 2.091 159 F HA -0.289 4.238 4.527 0.000 0.000 0.299 159 F C 2.383 178.185 175.800 0.003 0.000 1.103 159 F CA 2.379 60.519 58.000 0.234 0.000 1.228 159 F CB -0.687 38.388 39.000 0.125 0.000 0.984 159 F HN 0.016 nan 8.300 nan 0.000 0.477 160 T N 0.051 114.529 114.554 -0.127 0.000 2.684 160 T HA -0.174 4.176 4.350 0.001 0.000 0.267 160 T C 2.133 176.297 174.700 -0.893 0.000 1.036 160 T CA 1.847 63.707 62.100 -0.401 0.000 1.148 160 T CB -0.678 68.141 68.868 -0.083 0.000 0.863 160 T HN 0.163 nan 8.240 nan 0.000 0.436 161 V N 0.943 120.353 119.914 -0.840 0.000 2.591 161 V HA -0.008 4.113 4.120 0.001 0.000 0.249 161 V C 2.286 177.910 176.094 -0.784 0.000 1.053 161 V CA 0.910 62.460 62.300 -1.250 0.000 1.068 161 V CB -0.445 30.971 31.823 -0.679 0.000 0.689 161 V HN 0.304 nan 8.190 nan 0.000 0.462 162 L N -0.089 120.920 121.223 -0.357 0.000 2.275 162 L HA -0.025 4.315 4.340 0.001 0.000 0.215 162 L C 2.461 179.305 176.870 -0.044 0.000 1.119 162 L CA 1.529 56.334 54.840 -0.059 0.000 0.790 162 L CB -1.025 41.115 42.059 0.136 0.000 0.919 162 L HN 0.265 nan 8.230 nan 0.000 0.443 163 R N -1.653 118.639 120.500 -0.347 0.000 2.127 163 R HA -0.219 4.121 4.340 0.001 0.000 0.238 163 R C 1.962 178.275 176.300 0.022 0.000 1.134 163 R CA 1.531 57.494 56.100 -0.228 0.000 0.975 163 R CB -0.333 29.715 30.300 -0.420 0.000 0.865 163 R HN 0.385 nan 8.270 nan 0.000 0.447 164 W N 0.178 121.346 121.300 -0.220 0.000 2.436 164 W HA 0.133 4.793 4.660 0.000 0.000 0.284 164 W C 2.318 178.731 176.519 -0.176 0.000 1.225 164 W CA 0.149 57.310 57.345 -0.306 0.000 1.271 164 W CB -0.988 28.020 29.460 -0.753 0.000 1.114 164 W HN 0.151 nan 8.180 nan 0.000 0.559 165 A N 0.011 122.911 122.820 0.134 0.000 1.908 165 A HA -0.230 4.090 4.320 0.001 0.000 0.218 165 A C 1.832 179.510 177.584 0.156 0.000 1.181 165 A CA 1.636 53.881 52.037 0.346 0.000 0.627 165 A CB -1.340 17.835 19.000 0.292 0.000 0.818 165 A HN 0.279 nan 8.150 nan 0.000 0.445 166 Y N -0.165 120.206 120.300 0.118 0.000 2.114 166 Y HA -0.116 4.434 4.550 0.000 0.000 0.284 166 Y C 2.993 178.952 175.900 0.099 0.000 1.143 166 Y CA 1.192 59.346 58.100 0.089 0.000 1.135 166 Y CB -0.686 37.805 38.460 0.053 0.000 0.980 166 Y HN 0.322 nan 8.280 nan 0.000 0.499 167 A N -0.526 122.456 122.820 0.270 0.000 1.917 167 A HA -0.179 4.141 4.320 0.001 0.000 0.219 167 A C 2.050 179.726 177.584 0.152 0.000 1.182 167 A CA 2.241 54.401 52.037 0.205 0.000 0.633 167 A CB -1.089 18.050 19.000 0.232 0.000 0.819 167 A HN 0.268 nan 8.150 nan 0.000 0.448 168 V N -0.629 119.377 119.914 0.154 0.000 3.596 168 V HA 0.079 4.199 4.120 0.001 0.000 0.289 168 V C 0.276 176.409 176.094 0.065 0.000 1.336 168 V CA 0.235 62.584 62.300 0.082 0.000 1.137 168 V CB -0.667 31.205 31.823 0.082 0.000 0.966 168 V HN 0.517 nan 8.190 nan 0.000 0.428 169 K N 0.969 121.414 120.400 0.076 0.000 3.244 169 K HA -0.178 4.142 4.320 0.001 0.000 0.270 169 K C -0.106 176.502 176.600 0.014 0.000 1.016 169 K CA 0.349 56.658 56.287 0.037 0.000 0.754 169 K CB -1.245 31.273 32.500 0.031 0.000 1.326 169 K HN 0.429 nan 8.250 nan 0.000 0.465 170 L N 0.600 121.835 121.223 0.021 0.000 2.452 170 L HA 0.109 4.450 4.340 0.001 0.000 0.267 170 L C 1.303 178.146 176.870 -0.046 0.000 1.188 170 L CA -0.373 54.464 54.840 -0.005 0.000 0.821 170 L CB 0.234 42.306 42.059 0.022 0.000 1.102 170 L HN 0.156 nan 8.230 nan 0.000 0.470 171 N N 2.451 121.127 118.700 -0.040 0.000 2.416 171 N HA 0.114 4.855 4.740 0.001 0.000 0.265 171 N C -0.140 175.336 175.510 -0.055 0.000 1.195 171 N CA 0.222 53.247 53.050 -0.042 0.000 0.943 171 N CB 0.546 39.017 38.487 -0.027 0.000 1.115 171 N HN 0.485 nan 8.380 nan 0.000 0.481 172 L N 2.233 123.406 121.223 -0.083 0.000 2.965 172 L HA 0.292 4.632 4.340 0.001 0.000 0.254 172 L C 0.386 177.227 176.870 -0.047 0.000 1.220 172 L CA -0.203 54.581 54.840 -0.094 0.000 1.023 172 L CB 0.057 41.983 42.059 -0.223 0.000 1.355 172 L HN 0.365 nan 8.230 nan 0.000 0.545 173 E N 0.735 120.917 120.200 -0.029 0.000 2.376 173 E HA 0.250 4.601 4.350 0.001 0.000 0.266 173 E C 1.130 177.725 176.600 -0.008 0.000 1.009 173 E CA 0.701 57.093 56.400 -0.014 0.000 0.902 173 E CB 0.734 30.428 29.700 -0.009 0.000 0.972 173 E HN 0.339 nan 8.360 nan 0.000 0.439 174 G N 3.098 111.893 108.800 -0.008 0.000 2.205 174 G HA2 -0.305 3.656 3.960 0.001 0.000 0.261 174 G HA3 -0.305 3.656 3.960 0.001 0.000 0.261 174 G C 0.344 175.236 174.900 -0.013 0.000 0.980 174 G CA -0.063 45.030 45.100 -0.011 0.000 0.632 174 G HN 0.487 nan 8.290 nan 0.000 0.533 175 L N 1.041 122.262 121.223 -0.005 0.000 2.466 175 L HA 0.408 4.749 4.340 0.001 0.000 0.248 175 L C 1.543 178.411 176.870 -0.004 0.000 1.240 175 L CA -0.050 54.797 54.840 0.013 0.000 1.180 175 L CB 0.867 42.942 42.059 0.027 0.000 1.413 175 L HN 0.236 nan 8.230 nan 0.000 0.406 176 E N 0.198 120.338 120.200 -0.100 0.000 2.216 176 E HA -0.164 4.186 4.350 0.001 0.000 0.192 176 E C 1.835 178.335 176.600 -0.167 0.000 0.988 176 E CA 1.253 57.563 56.400 -0.151 0.000 0.834 176 E CB 0.179 29.746 29.700 -0.223 0.000 0.772 176 E HN 0.493 nan 8.360 nan 0.000 0.479 177 H N -0.083 119.001 119.070 0.023 0.000 2.428 177 H HA -0.003 4.554 4.556 0.001 0.000 0.296 177 H C 2.137 177.503 175.328 0.062 0.000 1.062 177 H CA 1.363 57.420 56.048 0.015 0.000 1.350 177 H CB 0.003 29.745 29.762 -0.033 0.000 1.403 177 H HN 0.267 nan 8.280 nan 0.000 0.533 178 I N 0.834 121.507 120.570 0.172 0.000 2.179 178 I HA -0.234 3.937 4.170 0.001 0.000 0.242 178 I C 2.807 179.103 176.117 0.297 0.000 1.088 178 I CA 0.952 62.378 61.300 0.210 0.000 1.357 178 I CB -0.270 37.827 38.000 0.162 0.000 1.051 178 I HN 0.157 nan 8.210 nan 0.000 0.409 179 A N 0.717 123.672 122.820 0.225 0.000 1.883 179 A HA -0.201 4.119 4.320 0.001 0.000 0.217 179 A C 2.526 180.200 177.584 0.149 0.000 1.186 179 A CA 1.995 54.166 52.037 0.223 0.000 0.624 179 A CB -0.884 18.210 19.000 0.156 0.000 0.822 179 A HN 0.446 nan 8.150 nan 0.000 0.444 180 A N -1.244 121.641 122.820 0.109 0.000 1.902 180 A HA -0.039 4.281 4.320 0.001 0.000 0.217 180 A C 2.055 179.686 177.584 0.079 0.000 1.181 180 A CA 1.574 53.647 52.037 0.060 0.000 0.623 180 A CB -0.766 18.251 19.000 0.029 0.000 0.818 180 A HN 0.714 nan 8.150 nan 0.000 0.443 181 F N 0.395 120.349 119.950 0.006 0.000 2.091 181 F HA -0.256 4.271 4.527 0.000 0.000 0.299 181 F C 2.215 178.079 175.800 0.107 0.000 1.103 181 F CA 2.212 60.227 58.000 0.025 0.000 1.228 181 F CB -0.160 38.877 39.000 0.061 0.000 0.984 181 F HN 0.113 nan 8.300 nan 0.000 0.477 182 M N -0.193 119.516 119.600 0.181 0.000 2.213 182 M HA -0.203 4.277 4.480 0.001 0.000 0.263 182 M C 2.181 178.480 176.300 -0.002 0.000 1.062 182 M CA 1.487 56.862 55.300 0.126 0.000 1.105 182 M CB -1.418 31.267 32.600 0.142 0.000 1.385 182 M HN 0.332 nan 8.290 nan 0.000 0.417 183 Q N 0.239 120.021 119.800 -0.030 0.000 2.062 183 Q HA -0.074 4.266 4.340 0.001 0.000 0.196 183 Q C 2.194 178.128 176.000 -0.110 0.000 0.967 183 Q CA 1.434 57.202 55.803 -0.059 0.000 0.832 183 Q CB -0.066 28.648 28.738 -0.040 0.000 0.899 183 Q HN 0.390 nan 8.270 nan 0.000 0.442 184 R N -0.772 119.637 120.500 -0.151 0.000 2.091 184 R HA -0.140 4.200 4.340 0.001 0.000 0.238 184 R C 1.962 178.178 176.300 -0.139 0.000 1.136 184 R CA 1.671 57.664 56.100 -0.180 0.000 0.959 184 R CB -0.082 30.016 30.300 -0.336 0.000 0.856 184 R HN 0.317 nan 8.270 nan 0.000 0.437 185 M N 0.015 119.449 119.600 -0.277 0.000 2.086 185 M HA -0.094 4.386 4.480 0.001 0.000 0.261 185 M C 2.376 178.385 176.300 -0.485 0.000 1.067 185 M CA 1.712 56.749 55.300 -0.439 0.000 1.116 185 M CB -1.004 31.047 32.600 -0.915 0.000 1.348 185 M HN 0.283 nan 8.290 nan 0.000 0.407 186 A N -0.364 122.246 122.820 -0.349 0.000 2.121 186 A HA -0.129 4.191 4.320 0.001 0.000 0.218 186 A C 1.959 179.447 177.584 -0.160 0.000 1.154 186 A CA 1.300 53.206 52.037 -0.219 0.000 0.679 186 A CB -0.640 18.322 19.000 -0.063 0.000 0.795 186 A HN 0.590 nan 8.150 nan 0.000 0.458 187 E N -0.300 119.813 120.200 -0.145 0.000 2.371 187 E HA 0.001 4.351 4.350 0.001 0.000 0.194 187 E C 0.285 176.808 176.600 -0.129 0.000 1.012 187 E CA -0.215 56.119 56.400 -0.109 0.000 0.860 187 E CB 0.067 29.718 29.700 -0.080 0.000 0.811 187 E HN 0.472 nan 8.360 nan 0.000 0.502 188 R N 1.618 122.008 120.500 -0.183 0.000 2.446 188 R HA -0.014 4.326 4.340 0.001 0.000 0.314 188 R C -1.845 174.326 176.300 -0.214 0.000 1.003 188 R CA -1.014 54.943 56.100 -0.239 0.000 1.018 188 R CB 0.099 30.157 30.300 -0.403 0.000 0.945 188 R HN -0.007 nan 8.270 nan 0.000 0.419 189 P HA -0.231 nan 4.420 nan 0.000 0.216 189 P C 0.641 177.850 177.300 -0.152 0.000 1.154 189 P CA 1.299 64.316 63.100 -0.139 0.000 0.865 189 P CB 0.272 31.902 31.700 -0.116 0.000 0.789 190 E N -0.812 119.272 120.200 -0.194 0.000 2.152 190 E HA -0.067 4.283 4.350 0.001 0.000 0.192 190 E C 2.101 178.580 176.600 -0.202 0.000 0.983 190 E CA 0.737 57.029 56.400 -0.181 0.000 0.818 190 E CB -0.848 28.737 29.700 -0.192 0.000 0.758 190 E HN 0.135 nan 8.360 nan 0.000 0.467 191 V N 1.688 121.453 119.914 -0.248 0.000 2.307 191 V HA -0.282 3.838 4.120 0.001 0.000 0.245 191 V C 2.411 178.412 176.094 -0.155 0.000 1.045 191 V CA 1.810 63.966 62.300 -0.241 0.000 1.024 191 V CB -0.569 31.022 31.823 -0.387 0.000 0.651 191 V HN 0.242 nan 8.190 nan 0.000 0.449 192 Q N -0.174 119.543 119.800 -0.139 0.000 2.112 192 Q HA -0.262 4.078 4.340 0.001 0.000 0.206 192 Q C 2.004 177.973 176.000 -0.052 0.000 0.987 192 Q CA 1.965 57.721 55.803 -0.077 0.000 0.858 192 Q CB -0.312 28.381 28.738 -0.075 0.000 0.905 192 Q HN 0.634 nan 8.270 nan 0.000 0.420 193 D N 0.130 120.488 120.400 -0.069 0.000 2.178 193 D HA -0.093 4.548 4.640 0.001 0.000 0.202 193 D C 1.688 177.982 176.300 -0.011 0.000 0.974 193 D CA 1.219 55.197 54.000 -0.036 0.000 0.841 193 D CB -0.171 40.606 40.800 -0.038 0.000 0.953 193 D HN 0.287 nan 8.370 nan 0.000 0.478 194 A N 0.726 123.489 122.820 -0.096 0.000 1.872 194 A HA -0.060 4.260 4.320 0.001 0.000 0.214 194 A C 2.351 179.998 177.584 0.104 0.000 1.187 194 A CA 0.630 52.565 52.037 -0.170 0.000 0.614 194 A CB -0.785 17.855 19.000 -0.599 0.000 0.826 194 A HN 0.158 nan 8.150 nan 0.000 0.442 195 L N -0.444 120.815 121.223 0.060 0.000 2.013 195 L HA -0.240 4.100 4.340 0.001 0.000 0.212 195 L C 2.968 179.896 176.870 0.097 0.000 1.073 195 L CA 1.769 56.672 54.840 0.105 0.000 0.753 195 L CB -0.523 41.589 42.059 0.088 0.000 0.890 195 L HN 0.526 nan 8.230 nan 0.000 0.432 196 S N -0.399 115.340 115.700 0.065 0.000 2.353 196 S HA -0.224 4.247 4.470 0.001 0.000 0.222 196 S C 2.115 176.757 174.600 0.069 0.000 1.035 196 S CA 1.362 59.594 58.200 0.053 0.000 1.025 196 S CB -0.233 62.983 63.200 0.026 0.000 0.902 196 S HN 0.445 nan 8.310 nan 0.000 0.440 197 A N 0.775 123.650 122.820 0.091 0.000 2.076 197 A HA -0.082 4.238 4.320 0.001 0.000 0.220 197 A C 1.795 179.413 177.584 0.056 0.000 1.160 197 A CA 1.564 53.646 52.037 0.074 0.000 0.653 197 A CB -0.509 18.552 19.000 0.101 0.000 0.801 197 A HN 0.759 nan 8.150 nan 0.000 0.455 198 E N -1.259 119.008 120.200 0.113 0.000 2.465 198 E HA 0.280 4.631 4.350 0.001 0.000 0.191 198 E C 0.830 177.521 176.600 0.151 0.000 1.053 198 E CA 0.152 56.648 56.400 0.159 0.000 0.869 198 E CB -0.110 29.726 29.700 0.227 0.000 0.977 198 E HN 0.694 nan 8.360 nan 0.000 0.483 199 G N 1.894 110.756 108.800 0.103 0.000 2.272 199 G HA2 -0.277 3.683 3.960 0.001 0.000 0.280 199 G HA3 -0.277 3.683 3.960 0.001 0.000 0.280 199 G C -0.065 174.880 174.900 0.075 0.000 1.067 199 G CA 0.333 45.480 45.100 0.078 0.000 0.902 199 G HN 0.158 nan 8.290 nan 0.000 0.500 200 L N -1.567 119.704 121.223 0.081 0.000 2.283 200 L HA 0.749 5.090 4.340 0.001 0.000 0.259 200 L C 0.454 177.360 176.870 0.061 0.000 1.027 200 L CA -1.343 53.542 54.840 0.075 0.000 0.828 200 L CB 1.723 43.840 42.059 0.097 0.000 1.380 200 L HN -0.044 nan 8.230 nan 0.000 0.425 201 K N 0.000 120.431 120.400 0.052 0.000 2.780 201 K HA 0.000 4.320 4.320 0.001 0.000 0.191 201 K CA 0.000 56.310 56.287 0.039 0.000 0.838 201 K CB 0.000 32.516 32.500 0.027 0.000 1.064 201 K HN 0.000 nan 8.250 nan 0.000 0.543