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 2f1k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIGVVGLGL IGASLAGDLR RRGHYLIGVS RQQSTCEKAV ERQLVDEAGQ DATA SEQUENCE DLSLLQTAKI IFLCTPIQLI LPTLEKLIPH LSPTAIVTDV ASVKTAIAEP DATA SEQUENCE ASQLWSGFIG GHPXAGTAAQ GIDGAEENLF VNAPYVLTPT EYTDPEQLAX DATA SEQUENCE LRSVLEPLGV KIYLCTPADH DQAVAWISHL PVMVSAALIQ ACAGEKDGDI DATA SEQUENCE LKLAQNLASS GFRDTSRVGG GNPELGTMMA TYNQRALLKS LQDYRQHLDQ DATA SEQUENCE LITLISNQQW PELHRLLQQT NGDRDKYVE 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 0.000 176.450 176.300 0.250 0.000 1.140 1 M CA 0.000 55.468 55.300 0.279 0.000 0.988 1 M CB 0.000 32.709 32.600 0.181 0.000 1.302 2 K N 2.219 122.715 120.400 0.159 0.000 2.312 2 K HA 0.664 5.026 4.320 0.071 0.000 0.287 2 K C -1.143 175.532 176.600 0.124 0.000 1.062 2 K CA 0.163 56.559 56.287 0.181 0.000 0.934 2 K CB 0.608 33.178 32.500 0.117 0.000 1.027 2 K HN 0.413 nan 8.250 nan 0.000 0.478 3 I N 1.416 122.069 120.570 0.139 0.000 2.582 3 I HA 0.302 4.515 4.170 0.071 0.000 0.292 3 I C 0.260 176.445 176.117 0.113 0.000 1.066 3 I CA -0.933 60.426 61.300 0.100 0.000 1.053 3 I CB 2.285 40.334 38.000 0.080 0.000 1.241 3 I HN 0.623 nan 8.210 nan 0.000 0.421 4 G N 4.579 113.442 108.800 0.106 0.000 2.371 4 G HA2 0.640 4.643 3.960 0.071 0.000 0.326 4 G HA3 0.640 4.643 3.960 0.071 0.000 0.326 4 G C -1.130 173.858 174.900 0.145 0.000 1.127 4 G CA -0.373 44.779 45.100 0.087 0.000 0.885 4 G HN 0.323 nan 8.290 nan 0.000 0.477 5 V N 2.079 122.050 119.914 0.096 0.000 2.483 5 V HA 0.364 4.527 4.120 0.071 0.000 0.297 5 V C -0.362 175.765 176.094 0.054 0.000 1.027 5 V CA -0.666 61.697 62.300 0.104 0.000 0.855 5 V CB 1.808 33.658 31.823 0.045 0.000 0.995 5 V HN 0.568 nan 8.190 nan 0.000 0.424 6 V N 3.456 123.406 119.914 0.059 0.000 2.347 6 V HA 0.863 5.026 4.120 0.071 0.000 0.280 6 V C 0.631 176.743 176.094 0.029 0.000 1.021 6 V CA 0.192 62.508 62.300 0.027 0.000 0.847 6 V CB 0.995 32.826 31.823 0.013 0.000 0.990 6 V HN 1.293 nan 8.190 nan 0.000 0.444 7 G N 4.909 113.718 108.800 0.015 0.000 2.860 7 G HA2 -0.137 3.865 3.960 0.071 0.000 0.547 7 G HA3 -0.137 3.865 3.960 0.071 0.000 0.547 7 G C -0.635 174.274 174.900 0.016 0.000 1.103 7 G CA -0.795 44.314 45.100 0.014 0.000 1.126 7 G HN 0.704 nan 8.290 nan 0.000 0.490 8 L N 2.561 123.789 121.223 0.009 0.000 2.648 8 L HA 0.461 4.844 4.340 0.071 0.000 0.238 8 L C 1.560 178.435 176.870 0.008 0.000 1.316 8 L CA 0.202 55.047 54.840 0.007 0.000 1.241 8 L CB -0.156 41.903 42.059 -0.000 0.000 1.499 8 L HN 0.631 nan 8.230 nan 0.000 0.411 9 G N -0.369 108.440 108.800 0.015 0.000 2.695 9 G HA2 0.224 4.227 3.960 0.071 0.000 0.213 9 G HA3 0.224 4.227 3.960 0.071 0.000 0.213 9 G C 0.741 175.653 174.900 0.020 0.000 1.406 9 G CA -0.581 44.528 45.100 0.015 0.000 1.049 9 G HN 0.249 nan 8.290 nan 0.000 0.573 10 L N -0.509 120.726 121.223 0.020 0.000 1.989 10 L HA -0.100 4.282 4.340 0.071 0.000 0.211 10 L C 2.666 179.567 176.870 0.052 0.000 1.071 10 L CA 1.435 56.285 54.840 0.018 0.000 0.749 10 L CB -0.202 41.863 42.059 0.009 0.000 0.890 10 L HN 0.357 nan 8.230 nan 0.000 0.431 11 I N -0.313 120.311 120.570 0.090 0.000 2.193 11 I HA -0.140 4.073 4.170 0.071 0.000 0.240 11 I C 2.649 178.855 176.117 0.149 0.000 1.084 11 I CA 1.501 62.915 61.300 0.189 0.000 1.365 11 I CB -2.212 35.888 38.000 0.167 0.000 1.064 11 I HN 0.387 nan 8.210 nan 0.000 0.410 12 G N 0.691 109.533 108.800 0.070 0.000 2.418 12 G HA2 -0.185 3.817 3.960 0.071 0.000 0.217 12 G HA3 -0.185 3.817 3.960 0.071 0.000 0.217 12 G C 1.853 176.766 174.900 0.021 0.000 1.158 12 G CA 1.015 46.133 45.100 0.030 0.000 0.771 12 G HN 0.481 nan 8.290 nan 0.000 0.545 13 A N 0.644 123.481 122.820 0.028 0.000 1.898 13 A HA 0.058 4.421 4.320 0.071 0.000 0.216 13 A C 2.705 180.306 177.584 0.028 0.000 1.181 13 A CA 2.175 54.221 52.037 0.015 0.000 0.620 13 A CB -0.556 18.447 19.000 0.006 0.000 0.819 13 A HN 0.304 nan 8.150 nan 0.000 0.442 14 S N -0.507 115.230 115.700 0.061 0.000 2.356 14 S HA -0.134 4.379 4.470 0.071 0.000 0.223 14 S C 1.872 176.589 174.600 0.194 0.000 1.032 14 S CA 1.469 59.720 58.200 0.085 0.000 1.005 14 S CB -0.409 62.799 63.200 0.013 0.000 0.867 14 S HN 0.474 nan 8.310 nan 0.000 0.449 15 L N 1.898 123.264 121.223 0.238 0.000 2.056 15 L HA 0.038 4.421 4.340 0.071 0.000 0.207 15 L C 2.363 179.193 176.870 -0.067 0.000 1.078 15 L CA 1.808 56.687 54.840 0.064 0.000 0.749 15 L CB -1.117 40.803 42.059 -0.232 0.000 0.901 15 L HN 0.240 nan 8.230 nan 0.000 0.433 16 A N -0.481 122.301 122.820 -0.063 0.000 1.883 16 A HA -0.132 4.231 4.320 0.071 0.000 0.217 16 A C 2.358 179.931 177.584 -0.019 0.000 1.186 16 A CA 1.791 53.794 52.037 -0.056 0.000 0.624 16 A CB -1.666 17.311 19.000 -0.039 0.000 0.822 16 A HN 0.524 nan 8.150 nan 0.000 0.444 17 G N -0.553 108.247 108.800 0.000 0.000 2.440 17 G HA2 -0.247 3.756 3.960 0.071 0.000 0.218 17 G HA3 -0.247 3.756 3.960 0.071 0.000 0.218 17 G C 1.203 176.116 174.900 0.021 0.000 1.154 17 G CA 1.262 46.365 45.100 0.004 0.000 0.767 17 G HN 0.464 nan 8.290 nan 0.000 0.552 18 D N 0.273 120.700 120.400 0.046 0.000 2.149 18 D HA -0.001 4.681 4.640 0.071 0.000 0.201 18 D C 2.672 179.011 176.300 0.065 0.000 0.972 18 D CA 0.333 54.371 54.000 0.065 0.000 0.835 18 D CB -0.122 40.754 40.800 0.126 0.000 0.966 18 D HN 0.281 nan 8.370 nan 0.000 0.476 19 L N 0.325 121.579 121.223 0.052 0.000 2.093 19 L HA -0.078 4.305 4.340 0.071 0.000 0.208 19 L C 2.596 179.566 176.870 0.167 0.000 1.085 19 L CA 0.748 55.663 54.840 0.125 0.000 0.755 19 L CB -0.191 41.885 42.059 0.028 0.000 0.904 19 L HN -0.072 nan 8.230 nan 0.000 0.435 20 R N 0.277 120.822 120.500 0.075 0.000 2.096 20 R HA -0.147 4.236 4.340 0.071 0.000 0.235 20 R C 2.377 178.689 176.300 0.019 0.000 1.127 20 R CA 1.270 57.396 56.100 0.042 0.000 0.968 20 R CB -0.042 30.253 30.300 -0.008 0.000 0.861 20 R HN 0.231 nan 8.270 nan 0.000 0.440 21 R N -0.277 120.234 120.500 0.019 0.000 2.241 21 R HA -0.011 4.371 4.340 0.071 0.000 0.224 21 R C 1.558 177.851 176.300 -0.012 0.000 1.101 21 R CA 0.785 56.887 56.100 0.004 0.000 0.995 21 R CB 0.071 30.377 30.300 0.010 0.000 0.870 21 R HN 0.119 nan 8.270 nan 0.000 0.463 22 R N -0.504 119.988 120.500 -0.013 0.000 2.310 22 R HA 0.095 4.478 4.340 0.071 0.000 0.202 22 R C 1.032 177.199 176.300 -0.220 0.000 0.933 22 R CA 0.803 56.851 56.100 -0.086 0.000 1.054 22 R CB 0.619 30.890 30.300 -0.048 0.000 0.985 22 R HN 0.441 nan 8.270 nan 0.000 0.489 23 G N 0.858 109.568 108.800 -0.150 0.000 2.176 23 G HA2 -0.221 3.782 3.960 0.071 0.000 0.232 23 G HA3 -0.221 3.782 3.960 0.071 0.000 0.232 23 G C 0.113 174.938 174.900 -0.126 0.000 0.986 23 G CA -0.234 44.782 45.100 -0.140 0.000 0.643 23 G HN 0.385 nan 8.290 nan 0.000 0.522 24 H N -0.737 118.362 119.070 0.049 0.000 2.771 24 H HA 0.306 4.904 4.556 0.071 0.000 0.364 24 H C -0.052 175.335 175.328 0.098 0.000 1.133 24 H CA 0.338 56.432 56.048 0.078 0.000 1.423 24 H CB 0.584 30.385 29.762 0.065 0.000 1.425 24 H HN 0.267 nan 8.280 nan 0.000 0.606 25 Y N 2.783 123.177 120.300 0.155 0.000 2.367 25 Y HA 0.175 4.769 4.550 0.073 0.000 0.342 25 Y C -0.947 175.002 175.900 0.081 0.000 0.979 25 Y CA -0.647 57.506 58.100 0.088 0.000 1.161 25 Y CB 0.317 38.815 38.460 0.062 0.000 1.155 25 Y HN 0.335 nan 8.280 nan 0.000 0.503 26 L N 8.435 129.473 121.223 -0.309 0.000 2.296 26 L HA 0.460 4.843 4.340 0.071 0.000 0.286 26 L C -0.636 176.112 176.870 -0.204 0.000 1.023 26 L CA -0.603 54.148 54.840 -0.148 0.000 0.812 26 L CB 1.418 43.416 42.059 -0.102 0.000 1.223 26 L HN 0.707 nan 8.230 nan 0.000 0.421 27 I N 2.678 123.231 120.570 -0.028 0.000 2.382 27 I HA 0.418 4.631 4.170 0.071 0.000 0.286 27 I C 0.559 176.677 176.117 0.002 0.000 1.002 27 I CA -0.375 60.929 61.300 0.006 0.000 1.135 27 I CB 2.014 40.066 38.000 0.087 0.000 1.288 27 I HN 0.600 nan 8.210 nan 0.000 0.448 28 G N 5.422 114.213 108.800 -0.015 0.000 2.388 28 G HA2 0.649 4.651 3.960 0.071 0.000 0.330 28 G HA3 0.649 4.651 3.960 0.071 0.000 0.330 28 G C -1.012 173.883 174.900 -0.009 0.000 1.142 28 G CA -0.380 44.714 45.100 -0.010 0.000 0.908 28 G HN 0.326 nan 8.290 nan 0.000 0.473 29 V N 0.960 120.870 119.914 -0.008 0.000 2.588 29 V HA 0.767 4.929 4.120 0.071 0.000 0.304 29 V C 0.001 176.089 176.094 -0.010 0.000 1.042 29 V CA -0.518 61.773 62.300 -0.016 0.000 0.877 29 V CB 1.546 33.352 31.823 -0.029 0.000 0.996 29 V HN 0.854 nan 8.190 nan 0.000 0.425 30 S N 2.412 118.105 115.700 -0.012 0.000 2.671 30 S HA 0.495 5.008 4.470 0.071 0.000 0.277 30 S C 0.678 175.273 174.600 -0.009 0.000 1.165 30 S CA -0.578 57.617 58.200 -0.008 0.000 0.822 30 S CB 2.171 65.368 63.200 -0.005 0.000 1.150 30 S HN 0.790 nan 8.310 nan 0.000 0.479 31 R N 0.463 120.959 120.500 -0.006 0.000 2.062 31 R HA 0.102 4.485 4.340 0.071 0.000 0.231 31 R C 0.020 176.317 176.300 -0.005 0.000 1.136 31 R CA 1.221 57.318 56.100 -0.005 0.000 0.948 31 R CB -0.188 30.110 30.300 -0.003 0.000 0.845 31 R HN 0.631 nan 8.270 nan 0.000 0.430 32 Q N 0.017 119.814 119.800 -0.004 0.000 2.245 32 Q HA 0.040 4.423 4.340 0.071 0.000 0.256 32 Q C 0.097 176.095 176.000 -0.004 0.000 0.942 32 Q CA -0.519 55.282 55.803 -0.004 0.000 0.896 32 Q CB 1.980 30.716 28.738 -0.003 0.000 1.272 32 Q HN 0.066 nan 8.270 nan 0.000 0.442 33 Q N 1.282 121.080 119.800 -0.004 0.000 2.096 33 Q HA -0.200 4.183 4.340 0.071 0.000 0.204 33 Q C 1.829 177.827 176.000 -0.004 0.000 0.982 33 Q CA 2.549 58.350 55.803 -0.004 0.000 0.850 33 Q CB -0.135 28.601 28.738 -0.003 0.000 0.901 33 Q HN 0.806 nan 8.270 nan 0.000 0.422 34 S N -1.764 113.934 115.700 -0.004 0.000 2.382 34 S HA -0.150 4.363 4.470 0.071 0.000 0.228 34 S C 2.003 176.599 174.600 -0.005 0.000 1.027 34 S CA 1.521 59.718 58.200 -0.004 0.000 0.991 34 S CB -0.882 62.316 63.200 -0.003 0.000 0.823 34 S HN 0.413 nan 8.310 nan 0.000 0.469 35 T N 1.507 116.057 114.554 -0.005 0.000 2.777 35 T HA -0.063 4.330 4.350 0.071 0.000 0.266 35 T C 2.049 176.744 174.700 -0.008 0.000 1.040 35 T CA 1.378 63.474 62.100 -0.006 0.000 1.141 35 T CB -0.847 68.019 68.868 -0.005 0.000 0.868 35 T HN 0.559 nan 8.240 nan 0.000 0.444 36 C N 1.449 120.744 119.300 -0.008 0.000 2.432 36 C HA -0.052 4.451 4.460 0.071 0.000 0.277 36 C C 2.764 177.747 174.990 -0.011 0.000 1.249 36 C CA 0.502 59.514 59.018 -0.010 0.000 1.725 36 C CB -0.985 26.750 27.740 -0.009 0.000 2.028 36 C HN 0.631 nan 8.230 nan 0.000 0.477 37 E N 0.731 120.925 120.200 -0.009 0.000 2.058 37 E HA -0.223 4.169 4.350 0.071 0.000 0.194 37 E C 2.191 178.785 176.600 -0.010 0.000 0.997 37 E CA 1.242 57.637 56.400 -0.008 0.000 0.801 37 E CB -0.160 29.537 29.700 -0.006 0.000 0.746 37 E HN 0.586 nan 8.360 nan 0.000 0.450 38 K N 0.490 120.884 120.400 -0.010 0.000 2.044 38 K HA -0.191 4.172 4.320 0.071 0.000 0.210 38 K C 2.199 178.791 176.600 -0.014 0.000 1.049 38 K CA 1.308 57.589 56.287 -0.010 0.000 0.927 38 K CB -0.226 32.269 32.500 -0.009 0.000 0.713 38 K HN 0.079 nan 8.250 nan 0.000 0.443 39 A N 0.786 123.596 122.820 -0.016 0.000 1.908 39 A HA -0.146 4.216 4.320 0.071 0.000 0.218 39 A C 2.360 179.927 177.584 -0.027 0.000 1.181 39 A CA 1.629 53.653 52.037 -0.021 0.000 0.627 39 A CB -0.636 18.352 19.000 -0.021 0.000 0.818 39 A HN 0.098 nan 8.150 nan 0.000 0.445 40 V N -0.140 119.758 119.914 -0.026 0.000 2.323 40 V HA -0.230 3.933 4.120 0.071 0.000 0.244 40 V C 2.527 178.607 176.094 -0.024 0.000 1.041 40 V CA 2.138 64.420 62.300 -0.031 0.000 1.025 40 V CB -0.674 31.134 31.823 -0.024 0.000 0.656 40 V HN 0.781 nan 8.190 nan 0.000 0.451 41 E N 0.486 120.676 120.200 -0.017 0.000 2.118 41 E HA -0.236 4.156 4.350 0.071 0.000 0.195 41 E C 2.109 178.700 176.600 -0.014 0.000 0.992 41 E CA 1.232 57.624 56.400 -0.013 0.000 0.804 41 E CB -0.012 29.682 29.700 -0.010 0.000 0.741 41 E HN 0.517 nan 8.360 nan 0.000 0.458 42 R N -0.135 120.355 120.500 -0.016 0.000 2.320 42 R HA 0.084 4.467 4.340 0.071 0.000 0.211 42 R C 0.290 176.578 176.300 -0.019 0.000 0.931 42 R CA 0.316 56.407 56.100 -0.016 0.000 1.071 42 R CB 0.181 30.471 30.300 -0.015 0.000 1.025 42 R HN 0.237 nan 8.270 nan 0.000 0.495 43 Q N -0.619 119.166 119.800 -0.024 0.000 2.489 43 Q HA -0.217 4.166 4.340 0.071 0.000 0.259 43 Q C 0.658 176.638 176.000 -0.034 0.000 0.934 43 Q CA 0.471 56.256 55.803 -0.030 0.000 1.131 43 Q CB -1.666 27.059 28.738 -0.022 0.000 1.472 43 Q HN 0.431 nan 8.270 nan 0.000 0.560 44 L N -0.752 120.451 121.223 -0.033 0.000 2.179 44 L HA 0.049 4.431 4.340 0.071 0.000 0.208 44 L C 1.204 178.045 176.870 -0.049 0.000 1.096 44 L CA 1.084 55.905 54.840 -0.032 0.000 0.779 44 L CB 0.038 42.083 42.059 -0.023 0.000 0.922 44 L HN 0.225 nan 8.230 nan 0.000 0.443 45 V N -5.473 114.399 119.914 -0.070 0.000 3.130 45 V HA 0.370 4.532 4.120 0.071 0.000 0.310 45 V C -0.286 175.709 176.094 -0.165 0.000 1.158 45 V CA -0.775 61.456 62.300 -0.116 0.000 1.029 45 V CB 1.906 33.672 31.823 -0.094 0.000 1.057 45 V HN -0.060 nan 8.190 nan 0.000 0.436 46 D N 0.826 121.039 120.400 -0.312 0.000 2.162 46 D HA 0.091 4.773 4.640 0.071 0.000 0.203 46 D C 0.518 176.700 176.300 -0.196 0.000 0.967 46 D CA 1.719 55.500 54.000 -0.365 0.000 0.840 46 D CB 0.271 40.513 40.800 -0.930 0.000 0.972 46 D HN 0.935 nan 8.370 nan 0.000 0.482 47 E N -0.589 119.511 120.200 -0.166 0.000 2.390 47 E HA 0.725 5.118 4.350 0.071 0.000 0.277 47 E C -1.619 174.960 176.600 -0.035 0.000 0.939 47 E CA -1.342 55.030 56.400 -0.046 0.000 0.769 47 E CB 2.243 31.966 29.700 0.039 0.000 1.251 47 E HN -0.045 nan 8.360 nan 0.000 0.450 48 A N 0.888 123.699 122.820 -0.015 0.000 2.574 48 A HA 0.917 5.279 4.320 0.071 0.000 0.297 48 A C -0.533 177.047 177.584 -0.008 0.000 1.062 48 A CA -0.118 51.910 52.037 -0.014 0.000 0.686 48 A CB 1.861 20.849 19.000 -0.020 0.000 1.285 48 A HN 1.046 nan 8.150 nan 0.000 0.403 49 G N -0.854 107.939 108.800 -0.011 0.000 2.554 49 G HA2 0.479 4.482 3.960 0.071 0.000 0.306 49 G HA3 0.479 4.482 3.960 0.071 0.000 0.306 49 G C -0.467 174.422 174.900 -0.018 0.000 1.320 49 G CA -0.237 44.856 45.100 -0.012 0.000 0.800 49 G HN 0.598 nan 8.290 nan 0.000 0.481 50 Q N -0.865 118.924 119.800 -0.019 0.000 2.384 50 Q HA 0.151 4.534 4.340 0.071 0.000 0.207 50 Q C -0.340 175.638 176.000 -0.036 0.000 0.904 50 Q CA -0.000 55.790 55.803 -0.022 0.000 0.933 50 Q CB 0.756 29.485 28.738 -0.014 0.000 1.077 50 Q HN 0.410 nan 8.270 nan 0.000 0.522 51 D N 0.187 120.558 120.400 -0.048 0.000 2.232 51 D HA 0.121 4.804 4.640 0.071 0.000 0.242 51 D C 0.641 176.855 176.300 -0.142 0.000 1.093 51 D CA -0.172 53.781 54.000 -0.079 0.000 0.845 51 D CB 1.421 42.184 40.800 -0.062 0.000 1.124 51 D HN 0.063 nan 8.370 nan 0.000 0.467 52 L N 2.618 123.706 121.223 -0.225 0.000 2.362 52 L HA -0.147 4.236 4.340 0.071 0.000 0.219 52 L C 2.332 178.866 176.870 -0.561 0.000 1.134 52 L CA 0.727 55.362 54.840 -0.342 0.000 0.807 52 L CB -0.372 41.488 42.059 -0.331 0.000 0.927 52 L HN 0.407 nan 8.230 nan 0.000 0.447 53 S N -0.035 115.307 115.700 -0.597 0.000 2.442 53 S HA -0.148 4.364 4.470 0.071 0.000 0.236 53 S C 1.828 176.354 174.600 -0.122 0.000 1.007 53 S CA 0.755 58.748 58.200 -0.344 0.000 0.965 53 S CB -0.556 62.600 63.200 -0.073 0.000 0.773 53 S HN 0.451 nan 8.310 nan 0.000 0.504 54 L N 0.293 121.451 121.223 -0.108 0.000 2.265 54 L HA 0.083 4.466 4.340 0.071 0.000 0.215 54 L C 1.907 178.766 176.870 -0.018 0.000 1.117 54 L CA 0.868 55.687 54.840 -0.036 0.000 0.782 54 L CB -0.463 41.583 42.059 -0.022 0.000 0.914 54 L HN 0.366 nan 8.230 nan 0.000 0.441 55 L N -0.937 120.254 121.223 -0.054 0.000 2.611 55 L HA -0.005 4.378 4.340 0.071 0.000 0.229 55 L C 2.069 178.935 176.870 -0.007 0.000 1.137 55 L CA 0.006 54.829 54.840 -0.028 0.000 0.901 55 L CB -0.239 41.785 42.059 -0.058 0.000 1.098 55 L HN 0.303 nan 8.230 nan 0.000 0.456 56 Q N 0.129 119.937 119.800 0.014 0.000 2.297 56 Q HA -0.174 4.209 4.340 0.071 0.000 0.208 56 Q C 1.629 177.650 176.000 0.035 0.000 0.981 56 Q CA 1.944 57.776 55.803 0.048 0.000 0.876 56 Q CB -0.038 28.745 28.738 0.075 0.000 0.921 56 Q HN 0.587 nan 8.270 nan 0.000 0.446 57 T N -3.901 110.668 114.554 0.025 0.000 3.084 57 T HA 0.509 4.902 4.350 0.071 0.000 0.270 57 T C 0.389 175.103 174.700 0.024 0.000 1.008 57 T CA -0.045 62.069 62.100 0.022 0.000 0.900 57 T CB 0.496 69.371 68.868 0.011 0.000 1.084 57 T HN 0.162 nan 8.240 nan 0.000 0.538 58 A N 2.141 124.975 122.820 0.023 0.000 2.511 58 A HA 0.418 4.781 4.320 0.071 0.000 0.242 58 A C 1.325 178.913 177.584 0.008 0.000 1.069 58 A CA -0.409 51.644 52.037 0.026 0.000 0.763 58 A CB 0.437 19.447 19.000 0.015 0.000 1.001 58 A HN 0.314 nan 8.150 nan 0.000 0.498 59 K N 1.566 121.973 120.400 0.011 0.000 2.323 59 K HA 0.262 4.624 4.320 0.071 0.000 0.197 59 K C -0.032 176.546 176.600 -0.037 0.000 1.043 59 K CA 0.800 57.089 56.287 0.003 0.000 0.997 59 K CB 0.107 32.616 32.500 0.014 0.000 0.807 59 K HN 0.710 nan 8.250 nan 0.000 0.497 60 I N 1.343 121.873 120.570 -0.068 0.000 2.582 60 I HA 0.330 4.543 4.170 0.071 0.000 0.292 60 I C -1.074 174.940 176.117 -0.171 0.000 1.066 60 I CA -1.128 60.067 61.300 -0.175 0.000 1.053 60 I CB 2.013 39.876 38.000 -0.229 0.000 1.241 60 I HN -0.231 nan 8.210 nan 0.000 0.421 61 I N 5.593 125.997 120.570 -0.277 0.000 2.466 61 I HA 0.368 4.581 4.170 0.071 0.000 0.289 61 I C -0.942 175.010 176.117 -0.274 0.000 1.026 61 I CA -0.057 61.141 61.300 -0.171 0.000 1.078 61 I CB 1.481 39.393 38.000 -0.146 0.000 1.249 61 I HN 0.238 nan 8.210 nan 0.000 0.429 62 F N 6.161 126.078 119.950 -0.055 0.000 2.404 62 F HA 0.485 5.055 4.527 0.072 0.000 0.354 62 F C -0.052 175.738 175.800 -0.016 0.000 1.122 62 F CA -0.584 57.394 58.000 -0.036 0.000 1.080 62 F CB 1.013 39.996 39.000 -0.029 0.000 1.131 62 F HN 0.122 nan 8.300 nan 0.000 0.471 63 L N 4.314 125.628 121.223 0.152 0.000 2.261 63 L HA 0.259 4.642 4.340 0.071 0.000 0.289 63 L C -0.303 176.631 176.870 0.107 0.000 1.059 63 L CA -0.219 54.686 54.840 0.108 0.000 0.816 63 L CB 0.571 42.692 42.059 0.104 0.000 1.191 63 L HN 0.809 nan 8.230 nan 0.000 0.431 64 C N 0.392 119.739 119.300 0.078 0.000 3.098 64 C HA 0.153 4.655 4.460 0.071 0.000 0.265 64 C C 1.368 176.375 174.990 0.028 0.000 1.572 64 C CA -0.614 58.439 59.018 0.058 0.000 1.788 64 C CB -0.687 27.091 27.740 0.063 0.000 2.982 64 C HN 0.835 nan 8.230 nan 0.000 0.532 65 T N -0.508 114.055 114.554 0.015 0.000 2.766 65 T HA 0.364 4.756 4.350 0.071 0.000 0.295 65 T C -2.551 172.138 174.700 -0.018 0.000 1.024 65 T CA -0.815 61.284 62.100 -0.003 0.000 1.018 65 T CB -0.145 68.717 68.868 -0.010 0.000 1.002 65 T HN 0.030 nan 8.240 nan 0.000 0.532 66 P HA 0.151 nan 4.420 nan 0.000 0.267 66 P C 1.102 178.352 177.300 -0.084 0.000 1.201 66 P CA -0.196 62.880 63.100 -0.039 0.000 0.775 66 P CB 0.205 31.891 31.700 -0.024 0.000 0.854 67 I N 0.813 121.302 120.570 -0.135 0.000 2.145 67 I HA -0.336 3.876 4.170 0.071 0.000 0.244 67 I C 2.279 178.204 176.117 -0.321 0.000 1.075 67 I CA 1.675 62.813 61.300 -0.271 0.000 1.332 67 I CB -0.635 37.111 38.000 -0.424 0.000 1.033 67 I HN 0.511 nan 8.210 nan 0.000 0.410 68 Q N 0.302 119.961 119.800 -0.235 0.000 2.488 68 Q HA -0.129 4.254 4.340 0.071 0.000 0.211 68 Q C 1.647 177.606 176.000 -0.068 0.000 0.967 68 Q CA 1.210 56.938 55.803 -0.126 0.000 0.926 68 Q CB -0.068 28.692 28.738 0.038 0.000 0.992 68 Q HN 0.420 nan 8.270 nan 0.000 0.506 69 L N 0.371 121.552 121.223 -0.071 0.000 2.616 69 L HA 0.149 4.532 4.340 0.071 0.000 0.229 69 L C 2.072 178.912 176.870 -0.050 0.000 1.110 69 L CA 0.069 54.883 54.840 -0.043 0.000 0.884 69 L CB -0.357 41.686 42.059 -0.027 0.000 1.115 69 L HN 0.109 nan 8.230 nan 0.000 0.481 70 I N -0.267 120.258 120.570 -0.076 0.000 2.113 70 I HA -0.305 3.908 4.170 0.071 0.000 0.238 70 I C 2.403 178.481 176.117 -0.066 0.000 1.070 70 I CA 1.562 62.824 61.300 -0.062 0.000 1.332 70 I CB -0.731 37.224 38.000 -0.075 0.000 1.044 70 I HN 0.207 nan 8.210 nan 0.000 0.402 71 L N 0.225 121.396 121.223 -0.086 0.000 2.044 71 L HA -0.108 4.274 4.340 0.071 0.000 0.205 71 L C -0.150 176.691 176.870 -0.048 0.000 1.075 71 L CA 1.319 56.109 54.840 -0.083 0.000 0.747 71 L CB -2.057 39.950 42.059 -0.087 0.000 0.903 71 L HN 0.156 nan 8.230 nan 0.000 0.435 72 P HA -0.140 nan 4.420 nan 0.000 0.216 72 P C 1.570 178.863 177.300 -0.012 0.000 1.150 72 P CA 1.445 64.536 63.100 -0.016 0.000 0.837 72 P CB -0.068 31.626 31.700 -0.010 0.000 0.786 73 T N -0.114 114.429 114.554 -0.017 0.000 2.737 73 T HA -0.132 4.261 4.350 0.071 0.000 0.265 73 T C 1.668 176.359 174.700 -0.014 0.000 1.038 73 T CA 0.923 63.015 62.100 -0.013 0.000 1.144 73 T CB -0.957 67.902 68.868 -0.015 0.000 0.866 73 T HN -0.008 nan 8.240 nan 0.000 0.434 74 L N 1.527 122.734 121.223 -0.026 0.000 2.042 74 L HA -0.072 4.311 4.340 0.071 0.000 0.210 74 L C 2.405 179.267 176.870 -0.012 0.000 1.076 74 L CA 1.928 56.748 54.840 -0.032 0.000 0.749 74 L CB -0.760 41.265 42.059 -0.056 0.000 0.893 74 L HN 0.290 nan 8.230 nan 0.000 0.432 75 E N -0.668 119.529 120.200 -0.005 0.000 2.085 75 E HA -0.291 4.101 4.350 0.071 0.000 0.194 75 E C 2.086 178.702 176.600 0.027 0.000 0.994 75 E CA 1.599 58.008 56.400 0.014 0.000 0.801 75 E CB 0.007 29.712 29.700 0.007 0.000 0.743 75 E HN 0.446 nan 8.360 nan 0.000 0.453 76 K N -0.084 120.335 120.400 0.030 0.000 2.155 76 K HA -0.099 4.264 4.320 0.071 0.000 0.203 76 K C 1.930 178.603 176.600 0.120 0.000 1.052 76 K CA 0.685 57.009 56.287 0.062 0.000 0.948 76 K CB -0.093 32.439 32.500 0.052 0.000 0.728 76 K HN 0.106 nan 8.250 nan 0.000 0.448 77 L N 0.806 122.075 121.223 0.075 0.000 2.109 77 L HA -0.079 4.303 4.340 0.071 0.000 0.207 77 L C 1.546 178.451 176.870 0.057 0.000 1.086 77 L CA 1.292 56.182 54.840 0.084 0.000 0.760 77 L CB -0.261 41.773 42.059 -0.040 0.000 0.910 77 L HN 0.069 nan 8.230 nan 0.000 0.437 78 I N 1.216 121.791 120.570 0.007 0.000 2.113 78 I HA -0.261 3.952 4.170 0.071 0.000 0.242 78 I C -0.182 175.956 176.117 0.034 0.000 1.057 78 I CA 1.992 63.305 61.300 0.022 0.000 1.314 78 I CB -3.009 35.068 38.000 0.128 0.000 1.022 78 I HN 0.313 nan 8.210 nan 0.000 0.408 79 P HA -0.122 nan 4.420 nan 0.000 0.226 79 P C 1.450 178.646 177.300 -0.173 0.000 1.153 79 P CA 1.483 64.522 63.100 -0.101 0.000 0.777 79 P CB -0.346 31.241 31.700 -0.189 0.000 0.794 80 H N -0.613 118.451 119.070 -0.010 0.000 2.512 80 H HA 0.153 4.752 4.556 0.071 0.000 0.279 80 H C 1.121 176.430 175.328 -0.031 0.000 0.999 80 H CA 0.115 56.151 56.048 -0.020 0.000 1.283 80 H CB -0.090 29.651 29.762 -0.034 0.000 1.421 80 H HN 0.181 nan 8.280 nan 0.000 0.554 81 L N 1.608 122.849 121.223 0.030 0.000 2.453 81 L HA -0.005 4.377 4.340 0.071 0.000 0.272 81 L C 1.056 177.978 176.870 0.086 0.000 1.182 81 L CA -0.091 54.718 54.840 -0.053 0.000 0.858 81 L CB 0.674 42.484 42.059 -0.414 0.000 1.120 81 L HN 0.034 nan 8.230 nan 0.000 0.474 82 S N 3.555 119.303 115.700 0.080 0.000 2.549 82 S HA 0.089 4.602 4.470 0.071 0.000 0.286 82 S C -1.353 173.405 174.600 0.264 0.000 1.314 82 S CA -1.091 57.187 58.200 0.129 0.000 1.062 82 S CB 0.886 64.138 63.200 0.087 0.000 0.865 82 S HN 0.396 nan 8.310 nan 0.000 0.498 83 P HA -0.063 nan 4.420 nan 0.000 0.218 83 P C 1.147 178.578 177.300 0.219 0.000 1.146 83 P CA 1.034 64.272 63.100 0.230 0.000 0.813 83 P CB 0.100 31.855 31.700 0.091 0.000 0.778 84 T N -2.237 112.429 114.554 0.187 0.000 3.122 84 T HA 0.388 4.780 4.350 0.071 0.000 0.250 84 T C 0.630 175.452 174.700 0.203 0.000 1.067 84 T CA -0.319 61.868 62.100 0.146 0.000 0.966 84 T CB -0.749 68.166 68.868 0.078 0.000 1.002 84 T HN -0.027 nan 8.240 nan 0.000 0.542 85 A N 1.297 124.298 122.820 0.303 0.000 2.498 85 A HA 0.497 4.860 4.320 0.071 0.000 0.239 85 A C 0.066 177.813 177.584 0.273 0.000 1.068 85 A CA -0.094 52.059 52.037 0.193 0.000 0.766 85 A CB -0.151 18.869 19.000 0.033 0.000 1.003 85 A HN 0.628 nan 8.150 nan 0.000 0.497 86 I N 2.461 123.079 120.570 0.081 0.000 2.331 86 I HA 0.324 4.537 4.170 0.071 0.000 0.292 86 I C -0.467 175.575 176.117 -0.124 0.000 0.998 86 I CA -0.345 60.975 61.300 0.034 0.000 1.267 86 I CB 1.513 39.464 38.000 -0.081 0.000 1.386 86 I HN 0.293 nan 8.210 nan 0.000 0.476 87 V N 4.973 124.828 119.914 -0.099 0.000 2.555 87 V HA 0.629 4.792 4.120 0.071 0.000 0.302 87 V C -0.095 175.733 176.094 -0.445 0.000 1.038 87 V CA -0.363 61.796 62.300 -0.234 0.000 0.887 87 V CB 1.951 33.646 31.823 -0.214 0.000 0.991 87 V HN 0.813 nan 8.190 nan 0.000 0.434 88 T N 2.632 116.892 114.554 -0.489 0.000 2.853 88 T HA 0.530 4.923 4.350 0.071 0.000 0.311 88 T C -1.935 172.637 174.700 -0.213 0.000 1.307 88 T CA -0.555 61.166 62.100 -0.632 0.000 1.019 88 T CB 1.873 70.398 68.868 -0.572 0.000 1.264 88 T HN 0.966 nan 8.240 nan 0.000 0.497 89 D N 0.451 120.819 120.400 -0.054 0.000 2.585 89 D HA 0.457 5.140 4.640 0.071 0.000 0.254 89 D C 0.619 177.000 176.300 0.134 0.000 1.067 89 D CA -0.403 53.684 54.000 0.145 0.000 1.090 89 D CB 1.244 42.202 40.800 0.262 0.000 1.408 89 D HN 0.669 nan 8.370 nan 0.000 0.554 90 V N -3.956 116.017 119.914 0.099 0.000 3.330 90 V HA 0.589 4.751 4.120 0.071 0.000 0.309 90 V C 0.724 176.806 176.094 -0.021 0.000 1.481 90 V CA 0.141 62.467 62.300 0.043 0.000 1.068 90 V CB -0.173 31.670 31.823 0.033 0.000 0.935 90 V HN 0.749 nan 8.190 nan 0.000 0.453 91 A N 1.554 124.344 122.820 -0.050 0.000 2.483 91 A HA 0.483 4.846 4.320 0.071 0.000 0.238 91 A C 1.460 178.841 177.584 -0.337 0.000 1.070 91 A CA 0.660 52.612 52.037 -0.141 0.000 0.770 91 A CB 0.414 19.340 19.000 -0.124 0.000 1.008 91 A HN 1.188 nan 8.150 nan 0.000 0.497 92 S N 0.251 115.698 115.700 -0.422 0.000 2.603 92 S HA 0.228 4.741 4.470 0.071 0.000 0.220 92 S C 0.444 174.926 174.600 -0.196 0.000 0.967 92 S CA 0.437 58.150 58.200 -0.811 0.000 0.920 92 S CB -1.287 61.693 63.200 -0.366 0.000 0.773 92 S HN 1.672 nan 8.310 nan 0.000 0.529 93 V N -2.406 117.462 119.914 -0.077 0.000 2.769 93 V HA 0.672 4.835 4.120 0.071 0.000 0.312 93 V C 0.149 176.234 176.094 -0.015 0.000 1.061 93 V CA -0.960 61.403 62.300 0.105 0.000 0.931 93 V CB 2.173 34.072 31.823 0.127 0.000 1.010 93 V HN -0.044 nan 8.190 nan 0.000 0.433 94 K N 1.236 121.657 120.400 0.035 0.000 2.380 94 K HA 0.159 4.521 4.320 0.071 0.000 0.200 94 K C 1.827 178.448 176.600 0.036 0.000 1.201 94 K CA 1.070 57.335 56.287 -0.036 0.000 0.916 94 K CB 0.135 32.524 32.500 -0.185 0.000 1.187 94 K HN 0.818 nan 8.250 nan 0.000 0.498 95 T N 2.140 116.739 114.554 0.076 0.000 2.746 95 T HA -0.104 4.288 4.350 0.071 0.000 0.267 95 T C 1.944 176.667 174.700 0.039 0.000 1.039 95 T CA 1.551 63.686 62.100 0.059 0.000 1.142 95 T CB -0.182 68.725 68.868 0.066 0.000 0.866 95 T HN 0.281 nan 8.240 nan 0.000 0.444 96 A N 0.591 123.445 122.820 0.056 0.000 2.125 96 A HA 0.021 4.384 4.320 0.071 0.000 0.219 96 A C 2.000 179.579 177.584 -0.009 0.000 1.156 96 A CA 0.965 53.038 52.037 0.060 0.000 0.671 96 A CB -0.378 18.716 19.000 0.156 0.000 0.794 96 A HN 0.401 nan 8.150 nan 0.000 0.459 97 I N -1.684 118.863 120.570 -0.039 0.000 3.136 97 I HA 0.109 4.322 4.170 0.071 0.000 0.262 97 I C 2.742 178.765 176.117 -0.157 0.000 1.132 97 I CA 1.102 62.340 61.300 -0.103 0.000 1.450 97 I CB -1.517 36.438 38.000 -0.075 0.000 1.315 97 I HN 0.256 nan 8.210 nan 0.000 0.460 98 A N 0.504 123.301 122.820 -0.039 0.000 1.898 98 A HA -0.174 4.189 4.320 0.071 0.000 0.216 98 A C 2.236 179.787 177.584 -0.054 0.000 1.181 98 A CA 1.505 53.558 52.037 0.026 0.000 0.620 98 A CB -0.442 18.673 19.000 0.192 0.000 0.819 98 A HN 0.332 nan 8.150 nan 0.000 0.442 99 E N -0.221 119.957 120.200 -0.037 0.000 2.031 99 E HA -0.112 4.280 4.350 0.071 0.000 0.193 99 E C -0.427 176.129 176.600 -0.074 0.000 0.994 99 E CA 1.722 58.096 56.400 -0.042 0.000 0.800 99 E CB -1.170 28.517 29.700 -0.022 0.000 0.752 99 E HN 0.409 nan 8.360 nan 0.000 0.447 100 P HA -0.083 nan 4.420 nan 0.000 0.217 100 P C 1.116 178.324 177.300 -0.153 0.000 1.150 100 P CA 1.920 64.964 63.100 -0.093 0.000 0.832 100 P CB -0.200 31.451 31.700 -0.082 0.000 0.787 101 A N 0.679 123.311 122.820 -0.314 0.000 1.933 101 A HA -0.177 4.185 4.320 0.071 0.000 0.218 101 A C 2.418 179.835 177.584 -0.279 0.000 1.175 101 A CA 2.346 54.062 52.037 -0.536 0.000 0.628 101 A CB -1.596 16.509 19.000 -1.493 0.000 0.814 101 A HN 0.369 nan 8.150 nan 0.000 0.444 102 S N -0.846 114.768 115.700 -0.143 0.000 2.423 102 S HA -0.180 4.333 4.470 0.071 0.000 0.231 102 S C 1.760 176.409 174.600 0.081 0.000 1.014 102 S CA 1.246 59.483 58.200 0.062 0.000 0.965 102 S CB -0.353 62.870 63.200 0.038 0.000 0.785 102 S HN 0.541 nan 8.310 nan 0.000 0.495 103 Q N 1.192 121.011 119.800 0.030 0.000 2.224 103 Q HA 0.199 4.582 4.340 0.071 0.000 0.203 103 Q C 2.208 178.248 176.000 0.067 0.000 0.970 103 Q CA 0.910 56.746 55.803 0.055 0.000 0.865 103 Q CB -0.579 28.174 28.738 0.024 0.000 0.922 103 Q HN 0.596 nan 8.270 nan 0.000 0.445 104 L N -2.025 119.239 121.223 0.069 0.000 2.162 104 L HA 0.091 4.474 4.340 0.071 0.000 0.205 104 L C 1.013 178.044 176.870 0.268 0.000 1.086 104 L CA 0.407 55.320 54.840 0.121 0.000 0.778 104 L CB 0.140 42.244 42.059 0.075 0.000 0.928 104 L HN 0.230 nan 8.230 nan 0.000 0.446 105 W N 0.912 122.234 121.300 0.037 0.000 2.591 105 W HA 0.286 4.989 4.660 0.072 0.000 0.311 105 W C -0.315 176.292 176.519 0.148 0.000 1.003 105 W CA -0.895 56.505 57.345 0.092 0.000 1.332 105 W CB 1.589 31.125 29.460 0.128 0.000 1.272 105 W HN -0.248 nan 8.180 nan 0.000 0.412 106 S N 2.734 118.305 115.700 -0.215 0.000 2.575 106 S HA 0.278 4.791 4.470 0.071 0.000 0.295 106 S C 1.243 175.790 174.600 -0.089 0.000 1.267 106 S CA 2.270 60.432 58.200 -0.064 0.000 1.074 106 S CB 0.280 63.369 63.200 -0.185 0.000 0.829 106 S HN 1.279 nan 8.310 nan 0.000 0.497 107 G N 4.010 112.892 108.800 0.138 0.000 2.157 107 G HA2 -0.285 3.718 3.960 0.071 0.000 0.248 107 G HA3 -0.285 3.718 3.960 0.071 0.000 0.248 107 G C 0.138 175.156 174.900 0.196 0.000 0.979 107 G CA 0.013 45.189 45.100 0.126 0.000 0.650 107 G HN 0.976 nan 8.290 nan 0.000 0.529 108 F N 1.171 121.222 119.950 0.168 0.000 2.623 108 F HA 0.329 4.896 4.527 0.067 0.000 0.381 108 F C 0.722 176.568 175.800 0.077 0.000 1.081 108 F CA 0.514 58.624 58.000 0.183 0.000 1.293 108 F CB 0.290 39.389 39.000 0.165 0.000 1.006 108 F HN 0.144 nan 8.300 nan 0.000 0.578 109 I N 6.271 126.406 120.570 -0.726 0.000 2.382 109 I HA 0.313 4.526 4.170 0.071 0.000 0.286 109 I C 0.663 176.326 176.117 -0.758 0.000 1.002 109 I CA -0.693 60.311 61.300 -0.494 0.000 1.135 109 I CB 1.167 38.988 38.000 -0.298 0.000 1.288 109 I HN 0.767 nan 8.210 nan 0.000 0.448 110 G N 3.877 112.516 108.800 -0.268 0.000 2.544 110 G HA2 0.539 4.541 3.960 0.071 0.000 0.242 110 G HA3 0.539 4.541 3.960 0.071 0.000 0.242 110 G C -0.059 174.817 174.900 -0.039 0.000 1.247 110 G CA -0.121 44.962 45.100 -0.028 0.000 0.840 110 G HN 0.783 nan 8.290 nan 0.000 0.578 111 G N -0.825 107.992 108.800 0.028 0.000 2.672 111 G HA2 0.621 4.623 3.960 0.071 0.000 0.292 111 G HA3 0.621 4.623 3.960 0.071 0.000 0.292 111 G C -1.588 173.361 174.900 0.082 0.000 1.375 111 G CA -0.651 44.529 45.100 0.134 0.000 0.890 111 G HN 0.919 nan 8.290 nan 0.000 0.476 112 H N 1.449 120.442 119.070 -0.128 0.000 3.287 112 H HA 0.335 4.907 4.556 0.027 0.000 0.329 112 H C -2.793 172.302 175.328 -0.388 0.000 1.130 112 H CA -1.468 54.464 56.048 -0.194 0.000 1.593 112 H CB 2.922 32.653 29.762 -0.050 0.000 1.916 112 H HN 0.437 nan 8.280 nan 0.000 0.503 116 G N -0.468 108.316 108.800 -0.027 0.000 2.685 116 G HA2 0.477 4.480 3.960 0.071 0.000 0.387 116 G HA3 0.477 4.480 3.960 0.071 0.000 0.387 116 G C 0.702 175.601 174.900 -0.002 0.000 1.324 116 G CA 1.021 46.098 45.100 -0.037 0.000 0.878 116 G HN 3.169 nan 8.290 nan 0.000 0.527 117 T N -5.151 109.400 114.554 -0.005 0.000 4.393 117 T HA 0.160 4.553 4.350 0.071 0.000 0.334 117 T C 1.211 175.904 174.700 -0.011 0.000 0.761 117 T CA 1.399 63.498 62.100 -0.000 0.000 1.979 117 T CB -1.988 66.890 68.868 0.016 0.000 1.898 117 T HN 2.594 nan 8.240 nan 0.000 0.941 118 A N 0.333 123.138 122.820 -0.025 0.000 2.558 118 A HA 0.564 4.926 4.320 0.071 0.000 0.235 118 A C 1.553 179.127 177.584 -0.017 0.000 1.677 118 A CA 0.726 52.748 52.037 -0.025 0.000 1.531 118 A CB -1.649 17.328 19.000 -0.038 0.000 0.841 118 A HN 2.491 nan 8.150 nan 0.000 0.631 119 A N 0.265 123.080 122.820 -0.009 0.000 1.806 119 A HA 0.104 4.466 4.320 0.071 0.000 0.342 119 A C 0.681 178.263 177.584 -0.003 0.000 0.732 119 A CA 1.342 53.377 52.037 -0.003 0.000 1.550 119 A CB -0.745 18.254 19.000 -0.001 0.000 0.611 119 A HN 2.403 nan 8.150 nan 0.000 0.194 120 Q N 0.321 120.121 119.800 0.000 0.000 3.120 120 Q HA 0.397 4.780 4.340 0.071 0.000 0.056 120 Q C 0.581 176.581 176.000 -0.000 0.000 1.648 120 Q CA 2.312 58.117 55.803 0.002 0.000 0.302 120 Q CB -1.284 27.456 28.738 0.003 0.000 0.588 120 Q HN 3.145 nan 8.270 nan 0.000 0.322 121 G N 3.243 112.044 108.800 0.002 0.000 2.758 121 G HA2 -0.187 3.816 3.960 0.071 0.000 0.686 121 G HA3 -0.187 3.816 3.960 0.071 0.000 0.686 121 G C 0.735 175.634 174.900 -0.001 0.000 1.389 121 G CA -0.054 45.046 45.100 0.001 0.000 0.845 121 G HN 1.693 nan 8.290 nan 0.000 0.572 122 I N -0.166 120.404 120.570 -0.002 0.000 2.315 122 I HA -0.175 4.038 4.170 0.071 0.000 0.251 122 I C 1.997 178.109 176.117 -0.009 0.000 1.125 122 I CA 2.427 63.725 61.300 -0.004 0.000 1.392 122 I CB -0.030 37.967 38.000 -0.004 0.000 1.065 122 I HN 0.558 nan 8.210 nan 0.000 0.424 123 D N 0.702 121.097 120.400 -0.009 0.000 2.350 123 D HA -0.071 4.611 4.640 0.071 0.000 0.216 123 D C 1.971 178.262 176.300 -0.015 0.000 0.968 123 D CA 1.121 55.114 54.000 -0.011 0.000 0.894 123 D CB -0.317 40.477 40.800 -0.009 0.000 0.909 123 D HN 0.536 nan 8.370 nan 0.000 0.520 124 G N 0.084 108.874 108.800 -0.016 0.000 2.813 124 G HA2 0.158 4.160 3.960 0.071 0.000 0.209 124 G HA3 0.158 4.160 3.960 0.071 0.000 0.209 124 G C 0.688 175.567 174.900 -0.036 0.000 1.150 124 G CA 0.295 45.380 45.100 -0.024 0.000 0.785 124 G HN 0.358 nan 8.290 nan 0.000 0.535 125 A N 0.259 123.061 122.820 -0.031 0.000 2.565 125 A HA 0.414 4.776 4.320 0.071 0.000 0.237 125 A C 0.176 177.726 177.584 -0.056 0.000 1.053 125 A CA 0.283 52.296 52.037 -0.040 0.000 0.755 125 A CB 0.211 19.198 19.000 -0.023 0.000 0.980 125 A HN 0.350 nan 8.150 nan 0.000 0.506 126 E N 1.410 121.557 120.200 -0.088 0.000 2.234 126 E HA 0.279 4.672 4.350 0.071 0.000 0.266 126 E C -0.514 176.028 176.600 -0.096 0.000 0.877 126 E CA -0.532 55.811 56.400 -0.095 0.000 0.758 126 E CB 1.105 30.729 29.700 -0.126 0.000 1.170 126 E HN 0.796 nan 8.360 nan 0.000 0.415 127 E N 3.716 123.879 120.200 -0.061 0.000 2.414 127 E HA -0.049 4.344 4.350 0.071 0.000 0.263 127 E C -0.416 176.150 176.600 -0.056 0.000 1.000 127 E CA 0.069 56.443 56.400 -0.043 0.000 0.914 127 E CB 0.281 29.965 29.700 -0.026 0.000 0.948 127 E HN 0.560 nan 8.360 nan 0.000 0.444 128 N N 2.502 121.182 118.700 -0.034 0.000 2.747 128 N HA -0.229 4.554 4.740 0.071 0.000 0.249 128 N C 0.471 175.921 175.510 -0.100 0.000 1.107 128 N CA 0.722 53.759 53.050 -0.023 0.000 0.707 128 N CB -1.201 37.281 38.487 -0.009 0.000 1.054 128 N HN 0.566 nan 8.380 nan 0.000 0.555 129 L N -0.831 120.239 121.223 -0.256 0.000 2.127 129 L HA -0.021 4.362 4.340 0.071 0.000 0.211 129 L C 1.450 178.015 176.870 -0.507 0.000 1.089 129 L CA 1.972 56.511 54.840 -0.503 0.000 0.757 129 L CB -0.322 41.205 42.059 -0.887 0.000 0.899 129 L HN 0.266 nan 8.230 nan 0.000 0.434 130 F N -1.712 118.254 119.950 0.027 0.000 2.727 130 F HA 0.251 4.806 4.527 0.048 0.000 0.302 130 F C 0.953 176.786 175.800 0.054 0.000 1.097 130 F CA -0.666 57.366 58.000 0.053 0.000 1.330 130 F CB -0.700 38.358 39.000 0.096 0.000 1.084 130 F HN -0.343 nan 8.300 nan 0.000 0.578 131 V N 1.954 121.946 119.914 0.131 0.000 2.557 131 V HA -0.088 4.075 4.120 0.071 0.000 0.301 131 V C 0.987 177.131 176.094 0.084 0.000 1.026 131 V CA 0.369 62.726 62.300 0.096 0.000 1.137 131 V CB -0.202 31.650 31.823 0.049 0.000 0.917 131 V HN 0.603 nan 8.190 nan 0.000 0.484 132 N N 1.957 120.710 118.700 0.087 0.000 2.741 132 N HA -0.187 4.596 4.740 0.071 0.000 0.251 132 N C -0.158 175.412 175.510 0.101 0.000 1.112 132 N CA 1.076 54.171 53.050 0.076 0.000 0.750 132 N CB -0.802 37.716 38.487 0.051 0.000 1.119 132 N HN 1.045 nan 8.380 nan 0.000 0.561 133 A N -0.197 122.709 122.820 0.144 0.000 2.312 133 A HA 0.712 5.075 4.320 0.071 0.000 0.326 133 A C -2.390 175.320 177.584 0.209 0.000 1.172 133 A CA -1.315 50.823 52.037 0.168 0.000 0.821 133 A CB 0.975 20.105 19.000 0.218 0.000 1.166 133 A HN 0.099 nan 8.150 nan 0.000 0.493 134 P HA 0.173 nan 4.420 nan 0.000 0.268 134 P C -1.263 176.192 177.300 0.258 0.000 1.205 134 P CA 0.620 63.910 63.100 0.316 0.000 0.771 134 P CB 0.104 31.936 31.700 0.221 0.000 0.858 135 Y N 2.700 123.106 120.300 0.176 0.000 2.333 135 Y HA 0.356 4.966 4.550 0.100 0.000 0.324 135 Y C -0.795 175.187 175.900 0.136 0.000 1.033 135 Y CA -1.079 57.074 58.100 0.088 0.000 1.224 135 Y CB 1.195 39.667 38.460 0.019 0.000 1.120 135 Y HN 0.012 nan 8.280 nan 0.000 0.457 136 V N 7.212 127.323 119.914 0.329 0.000 2.530 136 V HA 0.232 4.395 4.120 0.071 0.000 0.282 136 V C -0.053 176.229 176.094 0.312 0.000 1.048 136 V CA -0.225 62.268 62.300 0.321 0.000 0.997 136 V CB 1.055 33.051 31.823 0.289 0.000 0.987 136 V HN 0.611 nan 8.190 nan 0.000 0.477 137 L N 4.711 126.071 121.223 0.227 0.000 2.329 137 L HA 0.620 5.003 4.340 0.071 0.000 0.279 137 L C 0.159 177.084 176.870 0.091 0.000 1.014 137 L CA -0.425 54.495 54.840 0.134 0.000 0.814 137 L CB 2.246 44.342 42.059 0.062 0.000 1.257 137 L HN 0.759 nan 8.230 nan 0.000 0.424 138 T N 0.055 114.641 114.554 0.053 0.000 3.060 138 T HA 0.464 4.857 4.350 0.071 0.000 0.367 138 T C -2.586 172.137 174.700 0.038 0.000 1.229 138 T CA -2.147 59.986 62.100 0.055 0.000 1.104 138 T CB 0.892 69.793 68.868 0.055 0.000 1.083 138 T HN 0.131 nan 8.240 nan 0.000 0.524 139 P HA 0.207 nan 4.420 nan 0.000 0.268 139 P C 0.615 177.935 177.300 0.033 0.000 1.208 139 P CA 0.025 63.134 63.100 0.016 0.000 0.777 139 P CB 0.549 32.256 31.700 0.011 0.000 0.875 140 T N -2.584 111.993 114.554 0.038 0.000 2.889 140 T HA 0.245 4.637 4.350 0.071 0.000 0.278 140 T C 1.295 175.946 174.700 -0.083 0.000 0.995 140 T CA -0.584 61.519 62.100 0.006 0.000 0.966 140 T CB 0.672 69.582 68.868 0.071 0.000 1.237 140 T HN 0.495 nan 8.240 nan 0.000 0.591 141 E N -0.002 120.056 120.200 -0.237 0.000 2.160 141 E HA -0.205 4.188 4.350 0.071 0.000 0.195 141 E C 0.669 177.086 176.600 -0.306 0.000 0.991 141 E CA 1.417 57.594 56.400 -0.371 0.000 0.810 141 E CB -0.585 28.731 29.700 -0.641 0.000 0.742 141 E HN 0.860 nan 8.360 nan 0.000 0.466 142 Y N 1.184 121.491 120.300 0.011 0.000 2.636 142 Y HA 0.258 4.851 4.550 0.072 0.000 0.260 142 Y C 0.394 176.285 175.900 -0.014 0.000 1.177 142 Y CA -0.748 57.344 58.100 -0.012 0.000 1.209 142 Y CB 0.751 39.189 38.460 -0.038 0.000 1.166 142 Y HN -0.191 nan 8.280 nan 0.000 0.531 143 T N 2.156 116.762 114.554 0.086 0.000 2.908 143 T HA -0.097 4.296 4.350 0.071 0.000 0.301 143 T C -0.081 174.645 174.700 0.043 0.000 1.019 143 T CA 0.294 62.426 62.100 0.053 0.000 1.152 143 T CB 0.164 69.046 68.868 0.024 0.000 0.966 143 T HN 0.213 nan 8.240 nan 0.000 0.540 144 D N 4.291 124.707 120.400 0.028 0.000 2.277 144 D HA 0.185 4.868 4.640 0.071 0.000 0.249 144 D C -1.237 175.066 176.300 0.005 0.000 1.134 144 D CA -2.502 51.507 54.000 0.015 0.000 0.863 144 D CB 1.556 42.359 40.800 0.006 0.000 1.143 144 D HN 0.138 nan 8.370 nan 0.000 0.458 145 P HA -0.136 nan 4.420 nan 0.000 0.218 145 P C 0.760 178.056 177.300 -0.007 0.000 1.148 145 P CA 1.071 64.170 63.100 -0.001 0.000 0.822 145 P CB 0.471 32.172 31.700 0.002 0.000 0.784 146 E N -0.033 120.164 120.200 -0.005 0.000 2.106 146 E HA -0.158 4.234 4.350 0.071 0.000 0.192 146 E C 2.322 178.915 176.600 -0.011 0.000 0.984 146 E CA 0.819 57.215 56.400 -0.007 0.000 0.806 146 E CB -0.261 29.437 29.700 -0.004 0.000 0.750 146 E HN 0.419 nan 8.360 nan 0.000 0.458 147 Q N 0.382 120.175 119.800 -0.010 0.000 2.079 147 Q HA -0.155 4.228 4.340 0.071 0.000 0.200 147 Q C 2.348 178.326 176.000 -0.037 0.000 0.974 147 Q CA 0.804 56.597 55.803 -0.018 0.000 0.840 147 Q CB -0.111 28.624 28.738 -0.005 0.000 0.898 147 Q HN 0.175 nan 8.270 nan 0.000 0.430 148 L N 0.895 122.097 121.223 -0.034 0.000 2.012 148 L HA -0.063 4.320 4.340 0.071 0.000 0.210 148 L C 1.022 177.864 176.870 -0.047 0.000 1.073 148 L CA 1.470 56.282 54.840 -0.046 0.000 0.748 148 L CB -0.897 41.143 42.059 -0.032 0.000 0.891 148 L HN 0.071 nan 8.230 nan 0.000 0.431 152 R N 0.205 120.650 120.500 -0.093 0.000 2.096 152 R HA -0.082 4.301 4.340 0.071 0.000 0.235 152 R C 2.043 178.301 176.300 -0.069 0.000 1.127 152 R CA 1.725 57.766 56.100 -0.098 0.000 0.968 152 R CB -0.359 29.895 30.300 -0.077 0.000 0.861 152 R HN 0.659 nan 8.270 nan 0.000 0.440 153 S N 0.385 116.062 115.700 -0.039 0.000 2.447 153 S HA -0.086 4.427 4.470 0.071 0.000 0.233 153 S C 2.053 176.664 174.600 0.019 0.000 1.006 153 S CA 1.111 59.306 58.200 -0.009 0.000 0.957 153 S CB -0.219 62.984 63.200 0.005 0.000 0.773 153 S HN 0.288 nan 8.310 nan 0.000 0.507 154 V N -1.104 118.814 119.914 0.007 0.000 2.992 154 V HA 0.325 4.488 4.120 0.071 0.000 0.250 154 V C 2.029 178.127 176.094 0.007 0.000 1.090 154 V CA 0.561 62.887 62.300 0.043 0.000 1.101 154 V CB -0.703 31.091 31.823 -0.048 0.000 0.743 154 V HN 0.464 nan 8.190 nan 0.000 0.468 155 L N 0.039 121.220 121.223 -0.070 0.000 2.127 155 L HA 0.083 4.465 4.340 0.071 0.000 0.203 155 L C 2.834 179.637 176.870 -0.112 0.000 1.080 155 L CA 1.522 56.264 54.840 -0.162 0.000 0.768 155 L CB -0.549 41.275 42.059 -0.393 0.000 0.924 155 L HN 0.301 nan 8.230 nan 0.000 0.444 156 E N 0.414 120.563 120.200 -0.085 0.000 2.118 156 E HA -0.208 4.185 4.350 0.071 0.000 0.195 156 E C -0.657 175.936 176.600 -0.012 0.000 0.992 156 E CA 1.111 57.480 56.400 -0.051 0.000 0.804 156 E CB -0.889 28.780 29.700 -0.051 0.000 0.741 156 E HN 0.451 nan 8.360 nan 0.000 0.458 157 P HA -0.129 nan 4.420 nan 0.000 0.223 157 P C 0.903 178.224 177.300 0.035 0.000 1.144 157 P CA 0.962 64.075 63.100 0.023 0.000 0.783 157 P CB 0.005 31.729 31.700 0.039 0.000 0.771 158 L N -2.652 118.593 121.223 0.038 0.000 2.552 158 L HA 0.162 4.545 4.340 0.071 0.000 0.227 158 L C 1.552 178.478 176.870 0.094 0.000 1.146 158 L CA 0.846 55.731 54.840 0.076 0.000 0.858 158 L CB -0.943 41.170 42.059 0.090 0.000 0.969 158 L HN 0.146 nan 8.230 nan 0.000 0.451 159 G N 0.448 109.285 108.800 0.062 0.000 2.157 159 G HA2 -0.244 3.759 3.960 0.071 0.000 0.239 159 G HA3 -0.244 3.759 3.960 0.071 0.000 0.239 159 G C 0.335 175.282 174.900 0.078 0.000 0.982 159 G CA 0.104 45.241 45.100 0.062 0.000 0.650 159 G HN 0.217 nan 8.290 nan 0.000 0.527 160 V N -2.164 117.800 119.914 0.083 0.000 3.083 160 V HA 0.751 4.914 4.120 0.071 0.000 0.306 160 V C 0.372 176.494 176.094 0.047 0.000 1.077 160 V CA -0.788 61.581 62.300 0.115 0.000 1.073 160 V CB 1.261 33.182 31.823 0.162 0.000 1.081 160 V HN 0.269 nan 8.190 nan 0.000 0.474 161 K N 3.922 124.359 120.400 0.062 0.000 2.292 161 K HA 0.529 4.891 4.320 0.071 0.000 0.270 161 K C -0.808 175.710 176.600 -0.138 0.000 1.062 161 K CA -0.522 55.722 56.287 -0.071 0.000 0.916 161 K CB 1.144 33.608 32.500 -0.060 0.000 1.166 161 K HN 0.524 nan 8.250 nan 0.000 0.458 162 I N 3.801 124.256 120.570 -0.193 0.000 2.471 162 I HA 0.053 4.266 4.170 0.071 0.000 0.286 162 I C -0.244 175.682 176.117 -0.320 0.000 1.079 162 I CA -0.042 61.177 61.300 -0.135 0.000 1.398 162 I CB -0.208 37.725 38.000 -0.110 0.000 1.403 162 I HN 0.477 nan 8.210 nan 0.000 0.530 163 Y N 6.195 126.542 120.300 0.078 0.000 2.350 163 Y HA 0.471 5.062 4.550 0.069 0.000 0.338 163 Y C 0.035 175.980 175.900 0.074 0.000 0.961 163 Y CA -0.624 57.517 58.100 0.068 0.000 1.100 163 Y CB 1.651 40.156 38.460 0.075 0.000 1.179 163 Y HN 0.314 nan 8.280 nan 0.000 0.454 164 L N 4.894 126.225 121.223 0.180 0.000 2.307 164 L HA 0.751 5.134 4.340 0.071 0.000 0.282 164 L C -0.198 176.756 176.870 0.140 0.000 1.051 164 L CA -0.578 54.340 54.840 0.129 0.000 0.804 164 L CB 0.783 42.885 42.059 0.071 0.000 1.197 164 L HN 0.875 nan 8.230 nan 0.000 0.431 165 C N -0.635 118.742 119.300 0.129 0.000 3.295 165 C HA 0.643 5.146 4.460 0.071 0.000 0.341 165 C C 0.268 175.321 174.990 0.106 0.000 1.418 165 C CA -0.797 58.293 59.018 0.120 0.000 1.240 165 C CB 1.256 29.083 27.740 0.145 0.000 1.562 165 C HN 0.864 nan 8.230 nan 0.000 0.457 166 T N -1.548 113.064 114.554 0.096 0.000 2.899 166 T HA 0.485 4.877 4.350 0.071 0.000 0.295 166 T C -1.751 173.016 174.700 0.112 0.000 1.033 166 T CA -0.576 61.575 62.100 0.085 0.000 1.084 166 T CB 0.674 69.582 68.868 0.067 0.000 0.979 166 T HN 0.615 nan 8.240 nan 0.000 0.532 167 P HA -0.102 nan 4.420 nan 0.000 0.216 167 P C 1.643 179.026 177.300 0.139 0.000 1.153 167 P CA 1.679 64.842 63.100 0.105 0.000 0.858 167 P CB -0.251 31.493 31.700 0.072 0.000 0.789 168 A N -0.590 122.289 122.820 0.099 0.000 1.930 168 A HA -0.190 4.173 4.320 0.071 0.000 0.217 168 A C 1.950 179.588 177.584 0.091 0.000 1.175 168 A CA 1.940 54.028 52.037 0.085 0.000 0.627 168 A CB -1.325 17.708 19.000 0.056 0.000 0.815 168 A HN 0.082 nan 8.150 nan 0.000 0.443 169 D N -1.276 119.185 120.400 0.102 0.000 2.097 169 D HA -0.152 4.531 4.640 0.071 0.000 0.197 169 D C 1.833 178.195 176.300 0.103 0.000 0.984 169 D CA 1.390 55.448 54.000 0.097 0.000 0.826 169 D CB -0.560 40.299 40.800 0.097 0.000 0.973 169 D HN 0.647 nan 8.370 nan 0.000 0.460 170 H N 1.284 120.390 119.070 0.060 0.000 2.289 170 H HA -0.156 4.436 4.556 0.060 0.000 0.294 170 H C 1.015 176.369 175.328 0.043 0.000 1.095 170 H CA 1.918 58.005 56.048 0.065 0.000 1.256 170 H CB 0.080 29.899 29.762 0.095 0.000 1.359 170 H HN 0.027 nan 8.280 nan 0.000 0.487 171 D N 0.030 120.514 120.400 0.140 0.000 2.178 171 D HA -0.120 4.562 4.640 0.071 0.000 0.202 171 D C 2.381 178.615 176.300 -0.110 0.000 0.974 171 D CA 0.962 54.993 54.000 0.051 0.000 0.841 171 D CB -0.314 40.570 40.800 0.140 0.000 0.953 171 D HN 0.393 nan 8.370 nan 0.000 0.478 172 Q N 0.643 120.391 119.800 -0.087 0.000 2.123 172 Q HA 0.038 4.421 4.340 0.071 0.000 0.199 172 Q C 1.902 177.793 176.000 -0.181 0.000 0.966 172 Q CA 1.593 57.289 55.803 -0.179 0.000 0.845 172 Q CB -0.374 28.323 28.738 -0.068 0.000 0.907 172 Q HN 0.165 nan 8.270 nan 0.000 0.439 173 A N -0.089 122.702 122.820 -0.048 0.000 1.883 173 A HA -0.156 4.207 4.320 0.071 0.000 0.217 173 A C 2.155 179.685 177.584 -0.091 0.000 1.186 173 A CA 2.158 54.215 52.037 0.033 0.000 0.624 173 A CB -1.196 17.785 19.000 -0.032 0.000 0.822 173 A HN 0.479 nan 8.150 nan 0.000 0.444 174 V N -2.615 117.112 119.914 -0.311 0.000 2.667 174 V HA 0.067 4.230 4.120 0.071 0.000 0.252 174 V C 2.475 178.228 176.094 -0.568 0.000 1.065 174 V CA 1.517 63.567 62.300 -0.417 0.000 1.083 174 V CB -1.414 30.114 31.823 -0.492 0.000 0.692 174 V HN 0.520 nan 8.190 nan 0.000 0.468 175 A N 0.133 122.668 122.820 -0.475 0.000 1.908 175 A HA -0.184 4.179 4.320 0.071 0.000 0.218 175 A C 1.897 179.340 177.584 -0.235 0.000 1.181 175 A CA 2.065 53.875 52.037 -0.378 0.000 0.627 175 A CB -1.092 17.670 19.000 -0.396 0.000 0.818 175 A HN 0.749 nan 8.150 nan 0.000 0.445 176 W N -0.031 121.204 121.300 -0.109 0.000 2.379 176 W HA -0.074 4.625 4.660 0.065 0.000 0.307 176 W C 1.828 178.289 176.519 -0.097 0.000 1.200 176 W CA 0.951 58.254 57.345 -0.070 0.000 1.297 176 W CB -0.156 29.288 29.460 -0.028 0.000 1.140 176 W HN 0.492 nan 8.180 nan 0.000 0.507 177 I N -3.688 116.964 120.570 0.138 0.000 3.956 177 I HA 0.278 4.491 4.170 0.071 0.000 0.333 177 I C 1.421 177.538 176.117 -0.001 0.000 1.302 177 I CA 0.543 61.875 61.300 0.053 0.000 1.122 177 I CB 0.013 38.062 38.000 0.083 0.000 1.013 177 I HN -0.141 nan 8.210 nan 0.000 0.405 178 S N -0.372 115.301 115.700 -0.046 0.000 3.472 178 S HA 0.183 4.696 4.470 0.071 0.000 0.247 178 S C 1.683 176.340 174.600 0.095 0.000 1.084 178 S CA 0.296 58.498 58.200 0.003 0.000 0.795 178 S CB -0.465 62.726 63.200 -0.015 0.000 0.892 178 S HN 0.548 nan 8.310 nan 0.000 0.513 179 H N 0.741 119.796 119.070 -0.025 0.000 2.372 179 H HA 0.120 4.710 4.556 0.056 0.000 0.301 179 H C 2.134 177.420 175.328 -0.070 0.000 1.065 179 H CA 1.194 57.214 56.048 -0.046 0.000 1.364 179 H CB -0.013 29.715 29.762 -0.057 0.000 1.406 179 H HN 0.251 nan 8.280 nan 0.000 0.521 180 L N 1.874 123.118 121.223 0.035 0.000 2.012 180 L HA -0.068 4.315 4.340 0.071 0.000 0.210 180 L C -0.982 175.838 176.870 -0.083 0.000 1.073 180 L CA 1.646 56.461 54.840 -0.041 0.000 0.748 180 L CB -0.928 41.127 42.059 -0.008 0.000 0.891 180 L HN 0.054 nan 8.230 nan 0.000 0.431 181 P HA -0.193 nan 4.420 nan 0.000 0.216 181 P C 2.082 179.340 177.300 -0.069 0.000 1.154 181 P CA 1.841 64.902 63.100 -0.066 0.000 0.865 181 P CB -0.113 31.567 31.700 -0.034 0.000 0.789 182 V N -1.061 118.834 119.914 -0.031 0.000 2.287 182 V HA -0.279 3.884 4.120 0.071 0.000 0.248 182 V C 2.387 178.443 176.094 -0.063 0.000 1.053 182 V CA 1.899 64.177 62.300 -0.035 0.000 1.027 182 V CB -1.055 30.762 31.823 -0.010 0.000 0.646 182 V HN 0.095 nan 8.190 nan 0.000 0.447 183 M N 0.193 119.747 119.600 -0.077 0.000 2.156 183 M HA -0.077 4.445 4.480 0.071 0.000 0.264 183 M C 2.434 178.655 176.300 -0.131 0.000 1.067 183 M CA 1.862 57.107 55.300 -0.093 0.000 1.131 183 M CB -1.443 31.102 32.600 -0.091 0.000 1.368 183 M HN 0.496 nan 8.290 nan 0.000 0.416 184 V N -2.564 117.220 119.914 -0.217 0.000 2.515 184 V HA -0.134 4.029 4.120 0.071 0.000 0.250 184 V C 2.390 178.404 176.094 -0.133 0.000 1.058 184 V CA 2.193 64.329 62.300 -0.274 0.000 1.064 184 V CB -1.121 30.363 31.823 -0.564 0.000 0.675 184 V HN 0.422 nan 8.190 nan 0.000 0.461 185 S N 0.631 116.263 115.700 -0.114 0.000 2.371 185 S HA 0.012 4.524 4.470 0.071 0.000 0.224 185 S C 2.189 176.745 174.600 -0.072 0.000 1.029 185 S CA 1.474 59.616 58.200 -0.097 0.000 0.978 185 S CB -0.513 62.626 63.200 -0.103 0.000 0.833 185 S HN 0.973 nan 8.310 nan 0.000 0.466 186 A N 1.509 124.294 122.820 -0.059 0.000 1.908 186 A HA 0.123 4.486 4.320 0.071 0.000 0.218 186 A C 2.439 180.017 177.584 -0.011 0.000 1.181 186 A CA 1.939 53.957 52.037 -0.032 0.000 0.627 186 A CB -1.389 17.592 19.000 -0.032 0.000 0.818 186 A HN 0.760 nan 8.150 nan 0.000 0.445 187 A N -0.665 122.145 122.820 -0.017 0.000 1.972 187 A HA -0.008 4.354 4.320 0.071 0.000 0.219 187 A C 2.106 179.712 177.584 0.037 0.000 1.169 187 A CA 1.682 53.725 52.037 0.010 0.000 0.635 187 A CB -0.546 18.460 19.000 0.010 0.000 0.810 187 A HN 0.737 nan 8.150 nan 0.000 0.446 188 L N 0.011 121.253 121.223 0.030 0.000 2.017 188 L HA -0.101 4.282 4.340 0.071 0.000 0.208 188 L C 2.194 179.140 176.870 0.127 0.000 1.073 188 L CA 1.821 56.704 54.840 0.071 0.000 0.745 188 L CB -0.466 41.608 42.059 0.026 0.000 0.894 188 L HN 0.421 nan 8.230 nan 0.000 0.432 189 I N -0.671 119.959 120.570 0.100 0.000 2.163 189 I HA -0.339 3.874 4.170 0.071 0.000 0.243 189 I C 2.585 178.772 176.117 0.118 0.000 1.085 189 I CA 1.463 62.861 61.300 0.165 0.000 1.347 189 I CB -0.493 37.571 38.000 0.106 0.000 1.044 189 I HN 0.415 nan 8.210 nan 0.000 0.408 190 Q N 0.533 120.376 119.800 0.072 0.000 2.096 190 Q HA -0.233 4.149 4.340 0.071 0.000 0.204 190 Q C 2.474 178.507 176.000 0.056 0.000 0.982 190 Q CA 1.901 57.735 55.803 0.052 0.000 0.850 190 Q CB -0.288 28.472 28.738 0.035 0.000 0.901 190 Q HN 0.624 nan 8.270 nan 0.000 0.422 191 A N 0.218 123.079 122.820 0.068 0.000 1.872 191 A HA -0.162 4.200 4.320 0.071 0.000 0.214 191 A C 2.375 179.995 177.584 0.061 0.000 1.187 191 A CA 1.193 53.268 52.037 0.063 0.000 0.614 191 A CB -0.894 18.150 19.000 0.073 0.000 0.826 191 A HN 0.477 nan 8.150 nan 0.000 0.442 192 C N -0.840 118.512 119.300 0.086 0.000 2.432 192 C HA 0.026 4.529 4.460 0.071 0.000 0.277 192 C C 3.263 178.265 174.990 0.020 0.000 1.249 192 C CA 0.921 59.971 59.018 0.053 0.000 1.725 192 C CB -1.334 26.452 27.740 0.076 0.000 2.028 192 C HN 0.688 nan 8.230 nan 0.000 0.477 193 A N 0.302 123.145 122.820 0.039 0.000 2.121 193 A HA 0.154 4.517 4.320 0.071 0.000 0.218 193 A C 2.214 179.807 177.584 0.015 0.000 1.154 193 A CA 1.649 53.699 52.037 0.021 0.000 0.679 193 A CB -0.783 18.238 19.000 0.036 0.000 0.795 193 A HN 0.604 nan 8.150 nan 0.000 0.458 194 G N -0.448 108.364 108.800 0.021 0.000 2.920 194 G HA2 0.153 4.156 3.960 0.071 0.000 0.208 194 G HA3 0.153 4.156 3.960 0.071 0.000 0.208 194 G C 0.477 175.383 174.900 0.011 0.000 1.159 194 G CA 0.390 45.499 45.100 0.016 0.000 0.784 194 G HN 0.527 nan 8.290 nan 0.000 0.535 195 E N 1.002 121.205 120.200 0.006 0.000 2.558 195 E HA 0.037 4.430 4.350 0.071 0.000 0.255 195 E C 1.368 177.968 176.600 -0.001 0.000 0.968 195 E CA 0.087 56.488 56.400 0.001 0.000 0.939 195 E CB 0.582 30.277 29.700 -0.008 0.000 0.921 195 E HN -0.045 nan 8.360 nan 0.000 0.477 196 K N 2.996 123.397 120.400 0.001 0.000 2.243 196 K HA -0.012 4.351 4.320 0.071 0.000 0.201 196 K C 0.012 176.611 176.600 -0.002 0.000 1.051 196 K CA 0.454 56.741 56.287 0.001 0.000 0.970 196 K CB 0.003 32.505 32.500 0.003 0.000 0.755 196 K HN 0.581 nan 8.250 nan 0.000 0.465 197 D N 0.316 120.714 120.400 -0.003 0.000 2.316 197 D HA 0.079 4.761 4.640 0.071 0.000 0.245 197 D C 0.967 177.262 176.300 -0.009 0.000 1.171 197 D CA -0.016 53.981 54.000 -0.005 0.000 0.856 197 D CB 1.401 42.198 40.800 -0.005 0.000 1.090 197 D HN 0.141 nan 8.370 nan 0.000 0.476 198 G N 3.827 112.622 108.800 -0.009 0.000 2.432 198 G HA2 -0.256 3.747 3.960 0.071 0.000 0.219 198 G HA3 -0.256 3.747 3.960 0.071 0.000 0.219 198 G C 1.150 176.042 174.900 -0.015 0.000 1.135 198 G CA 0.337 45.431 45.100 -0.011 0.000 0.767 198 G HN 0.484 nan 8.290 nan 0.000 0.550 199 D N 0.592 120.984 120.400 -0.013 0.000 2.117 199 D HA -0.041 4.642 4.640 0.071 0.000 0.198 199 D C 2.579 178.867 176.300 -0.020 0.000 0.982 199 D CA 0.430 54.421 54.000 -0.015 0.000 0.828 199 D CB -0.134 40.659 40.800 -0.012 0.000 0.967 199 D HN 0.363 nan 8.370 nan 0.000 0.464 200 I N 0.411 120.970 120.570 -0.019 0.000 2.252 200 I HA -0.220 3.993 4.170 0.071 0.000 0.245 200 I C 2.351 178.447 176.117 -0.034 0.000 1.102 200 I CA 0.414 61.700 61.300 -0.023 0.000 1.385 200 I CB -0.129 37.861 38.000 -0.017 0.000 1.064 200 I HN 0.005 nan 8.210 nan 0.000 0.414 201 L N 1.376 122.580 121.223 -0.032 0.000 2.012 201 L HA -0.239 4.144 4.340 0.071 0.000 0.210 201 L C 2.429 179.267 176.870 -0.054 0.000 1.073 201 L CA 2.021 56.835 54.840 -0.043 0.000 0.748 201 L CB -0.632 41.409 42.059 -0.030 0.000 0.891 201 L HN 0.039 nan 8.230 nan 0.000 0.431 202 K N -0.520 119.856 120.400 -0.041 0.000 2.057 202 K HA -0.182 4.181 4.320 0.071 0.000 0.207 202 K C 2.033 178.603 176.600 -0.049 0.000 1.049 202 K CA 1.843 58.105 56.287 -0.042 0.000 0.931 202 K CB -0.857 31.626 32.500 -0.029 0.000 0.714 202 K HN 0.310 nan 8.250 nan 0.000 0.440 203 L N 0.634 121.831 121.223 -0.044 0.000 2.013 203 L HA -0.117 4.266 4.340 0.071 0.000 0.212 203 L C 2.148 178.978 176.870 -0.066 0.000 1.073 203 L CA 2.377 57.190 54.840 -0.045 0.000 0.753 203 L CB -1.196 40.842 42.059 -0.035 0.000 0.890 203 L HN 0.262 nan 8.230 nan 0.000 0.432 204 A N -1.265 121.505 122.820 -0.084 0.000 1.908 204 A HA -0.301 4.062 4.320 0.071 0.000 0.218 204 A C 2.183 179.656 177.584 -0.186 0.000 1.181 204 A CA 1.996 53.954 52.037 -0.131 0.000 0.627 204 A CB -0.666 18.248 19.000 -0.143 0.000 0.818 204 A HN 0.677 nan 8.150 nan 0.000 0.445 205 Q N -0.504 119.200 119.800 -0.160 0.000 2.135 205 Q HA -0.181 4.202 4.340 0.071 0.000 0.204 205 Q C 1.808 177.742 176.000 -0.109 0.000 0.981 205 Q CA 1.515 57.224 55.803 -0.156 0.000 0.856 205 Q CB -0.218 28.460 28.738 -0.101 0.000 0.902 205 Q HN 0.631 nan 8.270 nan 0.000 0.425 206 N N 0.182 118.836 118.700 -0.078 0.000 2.270 206 N HA -0.063 4.719 4.740 0.071 0.000 0.181 206 N C 1.585 177.067 175.510 -0.048 0.000 1.016 206 N CA 0.932 53.951 53.050 -0.051 0.000 0.870 206 N CB 0.054 38.519 38.487 -0.038 0.000 0.979 206 N HN 0.250 nan 8.380 nan 0.000 0.431 207 L N 0.356 121.542 121.223 -0.062 0.000 2.375 207 L HA 0.241 4.623 4.340 0.071 0.000 0.215 207 L C 0.791 177.635 176.870 -0.043 0.000 1.108 207 L CA -0.279 54.533 54.840 -0.046 0.000 0.830 207 L CB -0.326 41.706 42.059 -0.044 0.000 0.959 207 L HN -0.048 nan 8.230 nan 0.000 0.457 208 A N 0.260 123.027 122.820 -0.088 0.000 2.567 208 A HA 0.301 4.663 4.320 0.071 0.000 0.240 208 A C 0.417 178.027 177.584 0.044 0.000 1.053 208 A CA 0.494 52.494 52.037 -0.063 0.000 0.755 208 A CB 0.169 19.034 19.000 -0.226 0.000 0.978 208 A HN 0.290 nan 8.150 nan 0.000 0.507 209 S N 0.263 116.025 115.700 0.103 0.000 3.331 209 S HA 0.446 4.959 4.470 0.071 0.000 0.316 209 S C 1.760 176.428 174.600 0.113 0.000 1.104 209 S CA 0.083 58.336 58.200 0.088 0.000 0.977 209 S CB 0.671 63.903 63.200 0.052 0.000 1.370 209 S HN 1.304 nan 8.310 nan 0.000 0.731 210 S N 0.999 116.742 115.700 0.072 0.000 2.399 210 S HA -0.050 4.463 4.470 0.071 0.000 0.231 210 S C 1.894 176.527 174.600 0.055 0.000 1.022 210 S CA 1.524 59.757 58.200 0.055 0.000 0.983 210 S CB -1.302 61.918 63.200 0.033 0.000 0.803 210 S HN 0.807 nan 8.310 nan 0.000 0.480 211 G N 0.831 109.674 108.800 0.072 0.000 2.433 211 G HA2 -0.150 3.852 3.960 0.071 0.000 0.216 211 G HA3 -0.150 3.852 3.960 0.071 0.000 0.216 211 G C 1.204 176.148 174.900 0.074 0.000 1.186 211 G CA 0.882 46.020 45.100 0.064 0.000 0.779 211 G HN 0.535 nan 8.290 nan 0.000 0.543 212 F N 1.512 121.467 119.950 0.007 0.000 2.113 212 F HA 0.075 4.647 4.527 0.077 0.000 0.297 212 F C 2.910 178.713 175.800 0.006 0.000 1.103 212 F CA 1.433 59.438 58.000 0.008 0.000 1.248 212 F CB -0.151 38.853 39.000 0.007 0.000 0.999 212 F HN -0.042 nan 8.300 nan 0.000 0.475 213 R N 0.251 120.780 120.500 0.049 0.000 2.083 213 R HA -0.187 4.196 4.340 0.071 0.000 0.237 213 R C 1.862 178.080 176.300 -0.137 0.000 1.137 213 R CA 1.866 57.943 56.100 -0.037 0.000 0.951 213 R CB -0.713 29.621 30.300 0.056 0.000 0.851 213 R HN 0.330 nan 8.270 nan 0.000 0.434 214 D N -0.625 119.721 120.400 -0.090 0.000 2.149 214 D HA -0.071 4.611 4.640 0.071 0.000 0.201 214 D C 1.778 178.001 176.300 -0.127 0.000 0.972 214 D CA 1.354 55.304 54.000 -0.083 0.000 0.835 214 D CB -0.235 40.540 40.800 -0.042 0.000 0.966 214 D HN 0.201 nan 8.370 nan 0.000 0.476 215 T N -0.087 114.364 114.554 -0.173 0.000 2.904 215 T HA -0.089 4.304 4.350 0.071 0.000 0.267 215 T C 2.009 176.555 174.700 -0.256 0.000 1.059 215 T CA 1.350 63.344 62.100 -0.176 0.000 1.137 215 T CB -0.092 68.696 68.868 -0.134 0.000 0.879 215 T HN 0.181 nan 8.240 nan 0.000 0.467 216 S N 1.022 116.456 115.700 -0.444 0.000 2.528 216 S HA 0.134 4.647 4.470 0.071 0.000 0.219 216 S C 1.873 176.323 174.600 -0.250 0.000 0.985 216 S CA -0.141 57.780 58.200 -0.466 0.000 0.914 216 S CB -0.146 62.480 63.200 -0.956 0.000 0.776 216 S HN 0.353 nan 8.310 nan 0.000 0.526 217 R N 1.624 122.012 120.500 -0.187 0.000 2.080 217 R HA -0.094 4.289 4.340 0.071 0.000 0.236 217 R C 2.276 178.533 176.300 -0.072 0.000 1.137 217 R CA 2.117 58.155 56.100 -0.104 0.000 0.943 217 R CB -0.717 29.539 30.300 -0.074 0.000 0.846 217 R HN 0.490 nan 8.270 nan 0.000 0.431 218 V N -2.044 117.829 119.914 -0.068 0.000 2.626 218 V HA 0.065 4.228 4.120 0.071 0.000 0.252 218 V C 2.030 178.097 176.094 -0.045 0.000 1.067 218 V CA 1.780 64.054 62.300 -0.043 0.000 1.081 218 V CB -1.057 30.748 31.823 -0.031 0.000 0.686 218 V HN 0.419 nan 8.190 nan 0.000 0.468 219 G N 0.553 109.313 108.800 -0.066 0.000 2.509 219 G HA2 0.116 4.119 3.960 0.071 0.000 0.218 219 G HA3 0.116 4.119 3.960 0.071 0.000 0.218 219 G C 1.188 176.066 174.900 -0.037 0.000 1.124 219 G CA 0.600 45.666 45.100 -0.057 0.000 0.776 219 G HN 0.839 nan 8.290 nan 0.000 0.547 220 G N -0.175 108.604 108.800 -0.035 0.000 3.774 220 G HA2 0.496 4.499 3.960 0.071 0.000 0.287 220 G HA3 0.496 4.499 3.960 0.071 0.000 0.287 220 G C 0.703 175.597 174.900 -0.010 0.000 1.030 220 G CA 0.393 45.485 45.100 -0.014 0.000 0.824 220 G HN 0.524 nan 8.290 nan 0.000 0.518 221 G N 0.133 108.925 108.800 -0.014 0.000 2.508 221 G HA2 0.192 4.195 3.960 0.071 0.000 0.278 221 G HA3 0.192 4.195 3.960 0.071 0.000 0.278 221 G C 0.094 174.991 174.900 -0.006 0.000 1.389 221 G CA -0.713 44.382 45.100 -0.008 0.000 1.050 221 G HN 0.185 nan 8.290 nan 0.000 0.522 222 N N 1.299 119.997 118.700 -0.003 0.000 2.374 222 N HA 0.005 4.788 4.740 0.071 0.000 0.269 222 N C -0.954 174.551 175.510 -0.007 0.000 1.310 222 N CA -1.072 51.976 53.050 -0.003 0.000 0.877 222 N CB 1.416 39.904 38.487 0.000 0.000 1.096 222 N HN 0.044 nan 8.380 nan 0.000 0.484 223 P HA -0.117 nan 4.420 nan 0.000 0.218 223 P C 0.900 178.192 177.300 -0.014 0.000 1.149 223 P CA 0.850 63.943 63.100 -0.012 0.000 0.817 223 P CB 0.476 32.171 31.700 -0.009 0.000 0.785 224 E N -0.276 119.920 120.200 -0.008 0.000 2.106 224 E HA -0.128 4.265 4.350 0.071 0.000 0.192 224 E C 1.956 178.553 176.600 -0.005 0.000 0.984 224 E CA 0.513 56.911 56.400 -0.004 0.000 0.806 224 E CB -0.726 28.976 29.700 0.003 0.000 0.750 224 E HN 0.110 nan 8.360 nan 0.000 0.458 225 L N 0.471 121.689 121.223 -0.008 0.000 1.971 225 L HA -0.121 4.262 4.340 0.071 0.000 0.215 225 L C 2.261 179.107 176.870 -0.040 0.000 1.072 225 L CA 2.630 57.462 54.840 -0.013 0.000 0.758 225 L CB -1.171 40.885 42.059 -0.005 0.000 0.889 225 L HN 0.143 nan 8.230 nan 0.000 0.433 226 G N -2.357 106.417 108.800 -0.044 0.000 2.422 226 G HA2 -0.235 3.768 3.960 0.071 0.000 0.218 226 G HA3 -0.235 3.768 3.960 0.071 0.000 0.218 226 G C 1.418 176.268 174.900 -0.082 0.000 1.146 226 G CA 1.184 46.243 45.100 -0.068 0.000 0.769 226 G HN 0.472 nan 8.290 nan 0.000 0.547 227 T N 1.288 115.808 114.554 -0.058 0.000 2.821 227 T HA -0.039 4.354 4.350 0.071 0.000 0.267 227 T C 2.516 177.172 174.700 -0.072 0.000 1.046 227 T CA 1.111 63.173 62.100 -0.064 0.000 1.139 227 T CB -0.176 68.665 68.868 -0.045 0.000 0.871 227 T HN 0.174 nan 8.240 nan 0.000 0.454 228 M N 0.321 119.905 119.600 -0.027 0.000 2.117 228 M HA -0.043 4.480 4.480 0.071 0.000 0.262 228 M C 2.436 178.746 176.300 0.017 0.000 1.065 228 M CA 1.535 56.870 55.300 0.058 0.000 1.114 228 M CB -0.575 32.093 32.600 0.115 0.000 1.361 228 M HN 0.282 nan 8.290 nan 0.000 0.408 229 M N 0.077 119.595 119.600 -0.137 0.000 2.110 229 M HA -0.240 4.283 4.480 0.071 0.000 0.257 229 M C 2.470 178.606 176.300 -0.275 0.000 1.071 229 M CA 2.209 57.273 55.300 -0.393 0.000 1.096 229 M CB -0.708 31.532 32.600 -0.600 0.000 1.300 229 M HN 0.378 nan 8.290 nan 0.000 0.411 230 A N -0.557 122.145 122.820 -0.196 0.000 1.933 230 A HA -0.135 4.227 4.320 0.071 0.000 0.218 230 A C 2.156 179.646 177.584 -0.157 0.000 1.175 230 A CA 2.168 54.119 52.037 -0.143 0.000 0.628 230 A CB -1.069 17.862 19.000 -0.115 0.000 0.814 230 A HN 0.523 nan 8.150 nan 0.000 0.444 231 T N -1.378 113.042 114.554 -0.223 0.000 2.737 231 T HA -0.096 4.297 4.350 0.071 0.000 0.265 231 T C 1.500 175.899 174.700 -0.502 0.000 1.038 231 T CA 1.726 63.583 62.100 -0.406 0.000 1.144 231 T CB -0.368 68.139 68.868 -0.601 0.000 0.866 231 T HN 0.590 nan 8.240 nan 0.000 0.434 232 Y N 0.426 120.692 120.300 -0.058 0.000 2.500 232 Y HA 0.338 4.930 4.550 0.070 0.000 0.270 232 Y C 1.708 177.600 175.900 -0.013 0.000 1.134 232 Y CA -0.133 57.946 58.100 -0.035 0.000 1.293 232 Y CB 0.104 38.544 38.460 -0.034 0.000 1.063 232 Y HN 0.091 nan 8.280 nan 0.000 0.534 233 N N -0.027 118.717 118.700 0.073 0.000 2.416 233 N HA 0.022 4.804 4.740 0.071 0.000 0.267 233 N C 1.313 176.837 175.510 0.023 0.000 1.294 233 N CA -0.003 53.099 53.050 0.088 0.000 0.891 233 N CB 0.012 38.617 38.487 0.198 0.000 1.238 233 N HN 0.226 nan 8.380 nan 0.000 0.508 234 Q N 0.302 120.090 119.800 -0.021 0.000 2.077 234 Q HA -0.225 4.158 4.340 0.071 0.000 0.206 234 Q C 1.857 177.836 176.000 -0.034 0.000 0.989 234 Q CA 1.481 57.258 55.803 -0.043 0.000 0.853 234 Q CB 0.107 28.808 28.738 -0.062 0.000 0.907 234 Q HN 0.442 nan 8.270 nan 0.000 0.418 235 R N -0.461 120.025 120.500 -0.023 0.000 2.070 235 R HA -0.139 4.244 4.340 0.071 0.000 0.233 235 R C 2.168 178.437 176.300 -0.052 0.000 1.137 235 R CA 1.426 57.509 56.100 -0.028 0.000 0.945 235 R CB -0.355 29.936 30.300 -0.014 0.000 0.845 235 R HN 0.290 nan 8.270 nan 0.000 0.430 236 A N 1.022 123.808 122.820 -0.057 0.000 1.930 236 A HA -0.133 4.229 4.320 0.071 0.000 0.217 236 A C 2.031 179.503 177.584 -0.187 0.000 1.175 236 A CA 1.133 53.093 52.037 -0.128 0.000 0.627 236 A CB -0.546 18.386 19.000 -0.114 0.000 0.815 236 A HN 0.403 nan 8.150 nan 0.000 0.443 237 L N -0.274 120.888 121.223 -0.102 0.000 2.056 237 L HA -0.063 4.320 4.340 0.071 0.000 0.207 237 L C 2.245 179.051 176.870 -0.106 0.000 1.078 237 L CA 1.610 56.391 54.840 -0.098 0.000 0.749 237 L CB -0.515 41.530 42.059 -0.024 0.000 0.901 237 L HN 0.386 nan 8.230 nan 0.000 0.433 238 L N -0.472 120.706 121.223 -0.076 0.000 2.046 238 L HA -0.211 4.172 4.340 0.071 0.000 0.208 238 L C 2.718 179.554 176.870 -0.057 0.000 1.077 238 L CA 1.293 56.102 54.840 -0.052 0.000 0.747 238 L CB -0.726 41.311 42.059 -0.036 0.000 0.896 238 L HN 0.292 nan 8.230 nan 0.000 0.432 239 K N 0.071 120.417 120.400 -0.090 0.000 2.032 239 K HA -0.167 4.196 4.320 0.071 0.000 0.209 239 K C 2.206 178.736 176.600 -0.115 0.000 1.048 239 K CA 1.943 58.178 56.287 -0.087 0.000 0.927 239 K CB -0.143 32.289 32.500 -0.113 0.000 0.712 239 K HN 0.193 nan 8.250 nan 0.000 0.441 240 S N 1.407 116.919 115.700 -0.314 0.000 2.368 240 S HA -0.099 4.414 4.470 0.071 0.000 0.225 240 S C 2.056 176.670 174.600 0.023 0.000 1.030 240 S CA 1.114 59.062 58.200 -0.420 0.000 0.999 240 S CB -0.180 62.584 63.200 -0.728 0.000 0.844 240 S HN 0.252 nan 8.310 nan 0.000 0.459 241 L N 1.361 122.585 121.223 0.002 0.000 2.083 241 L HA -0.135 4.248 4.340 0.071 0.000 0.209 241 L C 2.802 179.770 176.870 0.163 0.000 1.083 241 L CA 0.949 55.846 54.840 0.095 0.000 0.752 241 L CB -0.407 41.666 42.059 0.024 0.000 0.899 241 L HN 0.282 nan 8.230 nan 0.000 0.433 242 Q N -0.249 119.613 119.800 0.103 0.000 2.079 242 Q HA -0.200 4.182 4.340 0.071 0.000 0.200 242 Q C 1.811 177.895 176.000 0.140 0.000 0.974 242 Q CA 1.460 57.322 55.803 0.099 0.000 0.840 242 Q CB -0.319 28.453 28.738 0.057 0.000 0.898 242 Q HN 0.495 nan 8.270 nan 0.000 0.430 243 D N -0.143 120.381 120.400 0.206 0.000 2.117 243 D HA -0.151 4.531 4.640 0.071 0.000 0.197 243 D C 1.753 178.258 176.300 0.343 0.000 0.987 243 D CA 0.847 55.017 54.000 0.284 0.000 0.829 243 D CB -0.415 40.679 40.800 0.489 0.000 0.961 243 D HN 0.262 nan 8.370 nan 0.000 0.460 244 Y N 1.518 121.982 120.300 0.273 0.000 2.128 244 Y HA -0.200 4.395 4.550 0.075 0.000 0.284 244 Y C 2.385 178.383 175.900 0.164 0.000 1.154 244 Y CA 1.695 59.937 58.100 0.236 0.000 1.149 244 Y CB 0.009 38.573 38.460 0.174 0.000 0.976 244 Y HN -0.190 nan 8.280 nan 0.000 0.505 245 R N 0.134 120.757 120.500 0.205 0.000 2.091 245 R HA -0.225 4.157 4.340 0.071 0.000 0.238 245 R C 2.261 178.546 176.300 -0.025 0.000 1.136 245 R CA 2.132 58.289 56.100 0.094 0.000 0.959 245 R CB -0.286 30.089 30.300 0.124 0.000 0.856 245 R HN 0.569 nan 8.270 nan 0.000 0.437 246 Q N -1.153 118.625 119.800 -0.037 0.000 2.050 246 Q HA -0.179 4.204 4.340 0.071 0.000 0.202 246 Q C 2.080 177.957 176.000 -0.204 0.000 0.980 246 Q CA 1.357 57.083 55.803 -0.129 0.000 0.840 246 Q CB -0.140 28.496 28.738 -0.171 0.000 0.898 246 Q HN 0.529 nan 8.270 nan 0.000 0.424 247 H N 0.045 119.041 119.070 -0.122 0.000 2.357 247 H HA -0.116 4.483 4.556 0.072 0.000 0.301 247 H C 2.225 177.427 175.328 -0.209 0.000 1.082 247 H CA 1.259 57.209 56.048 -0.164 0.000 1.342 247 H CB -0.193 29.454 29.762 -0.192 0.000 1.389 247 H HN 0.173 nan 8.280 nan 0.000 0.511 248 L N 1.491 122.587 121.223 -0.212 0.000 2.042 248 L HA -0.174 4.209 4.340 0.071 0.000 0.210 248 L C 1.727 178.552 176.870 -0.075 0.000 1.076 248 L CA 1.750 56.475 54.840 -0.190 0.000 0.749 248 L CB -0.443 41.477 42.059 -0.231 0.000 0.893 248 L HN 0.027 nan 8.230 nan 0.000 0.432 249 D N -0.974 119.386 120.400 -0.066 0.000 2.149 249 D HA -0.234 4.449 4.640 0.071 0.000 0.198 249 D C 2.106 178.382 176.300 -0.041 0.000 0.990 249 D CA 1.301 55.276 54.000 -0.041 0.000 0.839 249 D CB -0.075 40.700 40.800 -0.042 0.000 0.948 249 D HN 0.428 nan 8.370 nan 0.000 0.460 250 Q N 0.514 120.283 119.800 -0.051 0.000 2.084 250 Q HA -0.062 4.321 4.340 0.071 0.000 0.202 250 Q C 2.198 178.186 176.000 -0.019 0.000 0.978 250 Q CA 1.062 56.843 55.803 -0.037 0.000 0.844 250 Q CB -0.476 28.242 28.738 -0.034 0.000 0.898 250 Q HN 0.303 nan 8.270 nan 0.000 0.426 251 L N -0.339 120.878 121.223 -0.011 0.000 2.042 251 L HA -0.185 4.197 4.340 0.071 0.000 0.210 251 L C 2.383 179.259 176.870 0.011 0.000 1.076 251 L CA 1.205 56.049 54.840 0.007 0.000 0.749 251 L CB -0.463 41.600 42.059 0.007 0.000 0.893 251 L HN 0.301 nan 8.230 nan 0.000 0.432 252 I N -0.675 119.896 120.570 0.002 0.000 2.208 252 I HA -0.295 3.918 4.170 0.071 0.000 0.245 252 I C 2.458 178.569 176.117 -0.010 0.000 1.097 252 I CA 1.608 62.912 61.300 0.007 0.000 1.363 252 I CB -0.522 37.482 38.000 0.007 0.000 1.051 252 I HN 0.264 nan 8.210 nan 0.000 0.413 253 T N 1.277 115.816 114.554 -0.025 0.000 2.821 253 T HA -0.084 4.309 4.350 0.071 0.000 0.267 253 T C 1.939 176.596 174.700 -0.073 0.000 1.046 253 T CA 1.130 63.204 62.100 -0.044 0.000 1.139 253 T CB -0.244 68.597 68.868 -0.044 0.000 0.871 253 T HN 0.240 nan 8.240 nan 0.000 0.454 254 L N 0.139 121.323 121.223 -0.065 0.000 2.056 254 L HA -0.014 4.369 4.340 0.071 0.000 0.207 254 L C 2.395 179.155 176.870 -0.185 0.000 1.078 254 L CA 1.227 56.003 54.840 -0.107 0.000 0.749 254 L CB -0.552 41.481 42.059 -0.043 0.000 0.901 254 L HN 0.261 nan 8.230 nan 0.000 0.433 255 I N -0.403 120.126 120.570 -0.068 0.000 2.286 255 I HA -0.240 3.973 4.170 0.071 0.000 0.245 255 I C 2.755 178.819 176.117 -0.090 0.000 1.104 255 I CA 1.361 62.652 61.300 -0.015 0.000 1.397 255 I CB -0.320 37.770 38.000 0.151 0.000 1.072 255 I HN 0.287 nan 8.210 nan 0.000 0.417 256 S N 0.734 116.398 115.700 -0.060 0.000 2.383 256 S HA -0.148 4.365 4.470 0.071 0.000 0.229 256 S C 1.565 176.096 174.600 -0.115 0.000 1.030 256 S CA 1.219 59.386 58.200 -0.054 0.000 1.002 256 S CB -0.518 62.662 63.200 -0.034 0.000 0.829 256 S HN 0.457 nan 8.310 nan 0.000 0.467 257 N N 1.332 119.923 118.700 -0.181 0.000 2.322 257 N HA 0.100 4.882 4.740 0.071 0.000 0.194 257 N C -0.429 174.850 175.510 -0.385 0.000 1.126 257 N CA 0.179 53.100 53.050 -0.215 0.000 0.845 257 N CB -0.018 38.370 38.487 -0.166 0.000 0.976 257 N HN 0.512 nan 8.380 nan 0.000 0.475 258 Q N 0.134 119.552 119.800 -0.636 0.000 2.468 258 Q HA -0.213 4.170 4.340 0.071 0.000 0.289 258 Q C -0.781 174.327 176.000 -1.487 0.000 1.299 258 Q CA 0.553 55.558 55.803 -1.331 0.000 0.838 258 Q CB -1.892 26.521 28.738 -0.541 0.000 1.195 258 Q HN 0.517 nan 8.270 nan 0.000 0.456 259 Q N -0.450 118.763 119.800 -0.978 0.000 2.681 259 Q HA 0.071 4.454 4.340 0.071 0.000 0.222 259 Q C 0.326 176.138 176.000 -0.312 0.000 1.258 259 Q CA -0.193 55.302 55.803 -0.513 0.000 1.014 259 Q CB 0.040 28.622 28.738 -0.259 0.000 1.384 259 Q HN 0.408 nan 8.270 nan 0.000 0.570 260 W N 2.014 123.326 121.300 0.020 0.000 2.407 260 W HA -0.033 4.669 4.660 0.070 0.000 0.305 260 W C -0.727 175.821 176.519 0.049 0.000 1.196 260 W CA 0.147 57.508 57.345 0.027 0.000 1.311 260 W CB -1.068 28.398 29.460 0.010 0.000 1.135 260 W HN 0.513 nan 8.180 nan 0.000 0.514 261 P HA -0.187 nan 4.420 nan 0.000 0.216 261 P C 0.862 178.263 177.300 0.169 0.000 1.150 261 P CA 1.856 65.061 63.100 0.175 0.000 0.837 261 P CB 0.013 31.776 31.700 0.105 0.000 0.786 262 E N -0.724 119.537 120.200 0.102 0.000 2.077 262 E HA -0.149 4.244 4.350 0.071 0.000 0.193 262 E C 1.854 178.507 176.600 0.089 0.000 0.989 262 E CA 0.733 57.173 56.400 0.067 0.000 0.800 262 E CB -1.246 28.461 29.700 0.012 0.000 0.746 262 E HN 0.093 nan 8.360 nan 0.000 0.452 263 L N 0.712 122.014 121.223 0.132 0.000 2.012 263 L HA -0.217 4.166 4.340 0.071 0.000 0.210 263 L C 2.328 179.296 176.870 0.162 0.000 1.073 263 L CA 2.030 56.966 54.840 0.159 0.000 0.748 263 L CB -0.650 41.568 42.059 0.266 0.000 0.891 263 L HN 0.343 nan 8.230 nan 0.000 0.431 264 H N -0.273 118.864 119.070 0.111 0.000 2.319 264 H HA -0.228 4.371 4.556 0.072 0.000 0.299 264 H C 2.412 177.769 175.328 0.049 0.000 1.092 264 H CA 2.038 58.131 56.048 0.076 0.000 1.302 264 H CB 0.111 29.919 29.762 0.078 0.000 1.373 264 H HN 0.332 nan 8.280 nan 0.000 0.497 265 R N -0.029 120.461 120.500 -0.017 0.000 2.091 265 R HA -0.145 4.238 4.340 0.071 0.000 0.238 265 R C 2.597 178.846 176.300 -0.084 0.000 1.136 265 R CA 1.448 57.499 56.100 -0.082 0.000 0.959 265 R CB -0.208 30.102 30.300 0.015 0.000 0.856 265 R HN 0.284 nan 8.270 nan 0.000 0.437 266 L N 0.849 122.053 121.223 -0.032 0.000 2.046 266 L HA -0.123 4.259 4.340 0.071 0.000 0.208 266 L C 1.941 178.781 176.870 -0.049 0.000 1.077 266 L CA 1.663 56.488 54.840 -0.025 0.000 0.747 266 L CB -0.332 41.731 42.059 0.007 0.000 0.896 266 L HN 0.232 nan 8.230 nan 0.000 0.432 267 L N -1.442 119.749 121.223 -0.054 0.000 2.217 267 L HA -0.171 4.212 4.340 0.071 0.000 0.211 267 L C 2.523 179.333 176.870 -0.100 0.000 1.107 267 L CA 0.780 55.587 54.840 -0.056 0.000 0.783 267 L CB -0.528 41.522 42.059 -0.016 0.000 0.919 267 L HN 0.376 nan 8.230 nan 0.000 0.442 268 Q N -0.300 119.389 119.800 -0.184 0.000 2.084 268 Q HA -0.284 4.098 4.340 0.071 0.000 0.202 268 Q C 2.228 178.170 176.000 -0.096 0.000 0.978 268 Q CA 1.675 57.373 55.803 -0.175 0.000 0.844 268 Q CB -0.052 28.531 28.738 -0.258 0.000 0.898 268 Q HN 0.356 nan 8.270 nan 0.000 0.426 269 Q N 0.042 119.792 119.800 -0.084 0.000 2.079 269 Q HA -0.136 4.247 4.340 0.071 0.000 0.200 269 Q C 1.984 177.954 176.000 -0.051 0.000 0.974 269 Q CA 2.183 57.951 55.803 -0.057 0.000 0.840 269 Q CB -0.232 28.476 28.738 -0.049 0.000 0.898 269 Q HN 0.514 nan 8.270 nan 0.000 0.430 270 T N -1.259 113.261 114.554 -0.056 0.000 2.821 270 T HA -0.135 4.258 4.350 0.071 0.000 0.267 270 T C 1.707 176.385 174.700 -0.037 0.000 1.046 270 T CA 1.178 63.245 62.100 -0.054 0.000 1.139 270 T CB -0.603 68.230 68.868 -0.058 0.000 0.871 270 T HN 0.349 nan 8.240 nan 0.000 0.454 271 N N 2.465 121.143 118.700 -0.035 0.000 2.069 271 N HA -0.105 4.678 4.740 0.071 0.000 0.191 271 N C 2.258 177.761 175.510 -0.013 0.000 1.031 271 N CA 2.023 55.059 53.050 -0.023 0.000 0.852 271 N CB -0.950 37.520 38.487 -0.028 0.000 1.018 271 N HN 0.568 nan 8.380 nan 0.000 0.423 272 G N 0.118 108.907 108.800 -0.018 0.000 2.403 272 G HA2 -0.175 3.828 3.960 0.071 0.000 0.216 272 G HA3 -0.175 3.828 3.960 0.071 0.000 0.216 272 G C 1.250 176.154 174.900 0.006 0.000 1.154 272 G CA 0.592 45.686 45.100 -0.009 0.000 0.784 272 G HN 0.320 nan 8.290 nan 0.000 0.538 273 D N -0.048 120.357 120.400 0.007 0.000 2.219 273 D HA -0.053 4.629 4.640 0.071 0.000 0.205 273 D C 2.340 178.719 176.300 0.132 0.000 0.970 273 D CA 0.377 54.403 54.000 0.045 0.000 0.851 273 D CB -0.115 40.693 40.800 0.013 0.000 0.943 273 D HN 0.313 nan 8.370 nan 0.000 0.488 274 R N 0.734 121.283 120.500 0.082 0.000 2.148 274 R HA -0.119 4.264 4.340 0.071 0.000 0.227 274 R C 1.156 177.556 176.300 0.166 0.000 1.103 274 R CA 0.994 57.166 56.100 0.120 0.000 0.983 274 R CB 0.140 30.457 30.300 0.027 0.000 0.874 274 R HN -0.021 nan 8.270 nan 0.000 0.451 275 D N 0.912 121.362 120.400 0.084 0.000 2.133 275 D HA -0.194 4.488 4.640 0.071 0.000 0.195 275 D C 1.482 177.797 176.300 0.026 0.000 0.997 275 D CA 1.485 55.511 54.000 0.045 0.000 0.840 275 D CB -0.070 40.739 40.800 0.013 0.000 0.947 275 D HN 0.252 nan 8.370 nan 0.000 0.452 276 K N -0.680 119.708 120.400 -0.020 0.000 2.362 276 K HA -0.111 4.252 4.320 0.071 0.000 0.200 276 K C 1.503 177.953 176.600 -0.251 0.000 1.046 276 K CA 0.608 56.795 56.287 -0.168 0.000 0.952 276 K CB -0.017 32.308 32.500 -0.291 0.000 0.753 276 K HN 0.321 nan 8.250 nan 0.000 0.466 277 Y N -1.010 119.266 120.300 -0.040 0.000 2.500 277 Y HA -0.007 4.582 4.550 0.066 0.000 0.270 277 Y C 1.368 177.252 175.900 -0.027 0.000 1.134 277 Y CA -0.071 58.005 58.100 -0.039 0.000 1.293 277 Y CB 0.801 39.233 38.460 -0.045 0.000 1.063 277 Y HN -0.124 nan 8.280 nan 0.000 0.534 278 V N -3.457 116.523 119.914 0.109 0.000 2.988 278 V HA 0.299 4.462 4.120 0.071 0.000 0.356 278 V C 0.137 176.251 176.094 0.034 0.000 1.380 278 V CA -0.712 61.628 62.300 0.066 0.000 1.184 278 V CB -0.553 31.306 31.823 0.059 0.000 1.204 278 V HN 0.043 nan 8.190 nan 0.000 0.530 279 E N 0.000 120.211 120.200 0.018 0.000 2.725 279 E HA 0.000 4.393 4.350 0.071 0.000 0.291 279 E CA 0.000 56.405 56.400 0.008 0.000 0.976 279 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 279 E HN 0.000 nan 8.360 nan 0.000 0.440