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 1gka_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIPNFVVPGK cASVDRNKLW AEQTPNRNSY AGVWYQFALT NNPYQLIEKc DATA SEQUENCE VRNEYSFDGK QFVIKSTGIA YDGNLLKRNG KLYPNPFGEP HLSIDYENSF DATA SEQUENCE AAPLVILETD YSNYAcLYSc IDYNFGYHSD FSFIFSRSAN LADQYVKKcE DATA SEQUENCE AAFKNINVDT TRFVKTVQGS ScPYDTQKTV 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.528 176.600 -0.120 0.000 0.988 2 K CA 0.000 56.238 56.287 -0.081 0.000 0.838 2 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 3 I N 4.871 125.352 120.570 -0.149 0.000 2.587 3 I HA 0.054 4.224 4.170 0.000 0.000 0.284 3 I C -2.008 173.960 176.117 -0.249 0.000 1.134 3 I CA -1.237 59.936 61.300 -0.212 0.000 1.410 3 I CB -0.085 37.770 38.000 -0.242 0.000 1.392 3 I HN -0.093 nan 8.210 nan 0.000 0.545 4 P HA 0.008 nan 4.420 nan 0.000 0.267 4 P C 0.656 177.691 177.300 -0.440 0.000 1.201 4 P CA -0.116 62.671 63.100 -0.523 0.000 0.775 4 P CB 0.498 31.532 31.700 -1.110 0.000 0.854 5 N N 0.608 119.131 118.700 -0.295 0.000 2.309 5 N HA -0.105 4.635 4.740 0.000 0.000 0.182 5 N C 1.363 176.857 175.510 -0.027 0.000 1.018 5 N CA 1.033 54.022 53.050 -0.103 0.000 0.876 5 N CB -0.210 38.275 38.487 -0.003 0.000 0.972 5 N HN 0.501 nan 8.380 nan 0.000 0.434 6 F N -0.485 119.508 119.950 0.071 0.000 2.780 6 F HA 0.244 4.771 4.527 0.000 0.000 0.299 6 F C 0.663 176.488 175.800 0.040 0.000 1.146 6 F CA -0.229 57.805 58.000 0.057 0.000 1.428 6 F CB -0.497 38.588 39.000 0.141 0.000 1.115 6 F HN -0.329 nan 8.300 nan 0.000 0.583 7 V N 3.114 122.988 119.914 -0.068 0.000 2.353 7 V HA 0.335 4.455 4.120 0.000 0.000 0.264 7 V C -0.041 176.187 176.094 0.224 0.000 1.049 7 V CA -0.572 61.762 62.300 0.057 0.000 0.896 7 V CB 0.797 32.493 31.823 -0.211 0.000 1.025 7 V HN 0.103 nan 8.190 nan 0.000 0.475 8 V N 7.391 127.511 119.914 0.343 0.000 2.914 8 V HA 0.489 4.609 4.120 0.000 0.000 0.314 8 V C -2.453 173.816 176.094 0.291 0.000 1.084 8 V CA -2.421 60.076 62.300 0.328 0.000 0.963 8 V CB 2.648 34.588 31.823 0.194 0.000 1.025 8 V HN 0.589 nan 8.190 nan 0.000 0.432 9 P HA 0.422 nan 4.420 nan 0.000 0.265 9 P C 0.111 177.334 177.300 -0.129 0.000 1.193 9 P CA 1.043 63.969 63.100 -0.290 0.000 0.765 9 P CB 0.372 31.917 31.700 -0.258 0.000 0.823 10 G N 1.303 109.922 108.800 -0.301 0.000 2.340 10 G HA2 0.054 4.014 3.960 0.000 0.000 0.527 10 G HA3 0.054 4.014 3.960 0.000 0.000 0.527 10 G C -1.639 172.776 174.900 -0.809 0.000 1.381 10 G CA -0.923 43.837 45.100 -0.566 0.000 1.001 10 G HN 0.415 nan 8.290 nan 0.000 0.626 11 K N -0.988 119.057 120.400 -0.591 0.000 2.185 11 K HA 0.713 5.034 4.320 0.000 0.000 0.240 11 K C 0.163 176.675 176.600 -0.147 0.000 0.983 11 K CA -0.655 55.457 56.287 -0.291 0.000 0.873 11 K CB 1.857 34.283 32.500 -0.124 0.000 1.118 11 K HN 0.625 nan 8.250 nan 0.000 0.441 12 c N 1.256 119.899 118.600 0.071 0.000 2.480 12 c HA 0.526 5.097 4.570 0.000 0.000 0.358 12 c C 0.746 174.918 174.090 0.138 0.000 1.309 12 c CA -0.561 55.891 56.329 0.205 0.000 2.465 12 c CB 0.416 43.013 42.510 0.144 0.000 2.379 12 c HN 0.833 nan 8.230 nan 0.000 0.642 13 A N 1.073 124.014 122.820 0.202 0.000 2.279 13 A HA 0.540 4.860 4.320 0.000 0.000 0.303 13 A C 0.112 177.759 177.584 0.104 0.000 1.108 13 A CA -0.043 52.062 52.037 0.114 0.000 0.830 13 A CB 0.299 19.339 19.000 0.066 0.000 1.106 13 A HN 0.784 nan 8.150 nan 0.000 0.493 14 S N 0.343 116.076 115.700 0.055 0.000 2.416 14 S HA 0.375 4.845 4.470 0.000 0.000 0.302 14 S C -0.016 174.609 174.600 0.043 0.000 1.120 14 S CA -0.228 58.001 58.200 0.048 0.000 1.067 14 S CB -0.469 62.747 63.200 0.027 0.000 1.057 14 S HN 1.222 nan 8.310 nan 0.000 0.518 15 V N 2.787 122.741 119.914 0.066 0.000 2.834 15 V HA 0.560 4.681 4.120 0.000 0.000 0.313 15 V C -0.112 176.011 176.094 0.049 0.000 1.060 15 V CA -0.902 61.426 62.300 0.047 0.000 0.989 15 V CB 1.857 33.727 31.823 0.078 0.000 1.041 15 V HN 0.602 nan 8.190 nan 0.000 0.459 16 D N 3.173 123.596 120.400 0.038 0.000 2.483 16 D HA 0.293 4.933 4.640 0.000 0.000 0.220 16 D C 1.204 177.545 176.300 0.067 0.000 1.173 16 D CA -0.027 54.000 54.000 0.045 0.000 0.964 16 D CB 0.556 41.377 40.800 0.034 0.000 1.046 16 D HN 0.664 nan 8.370 nan 0.000 0.517 17 R N 2.143 122.692 120.500 0.081 0.000 2.148 17 R HA -0.034 4.306 4.340 0.000 0.000 0.223 17 R C 1.415 177.809 176.300 0.156 0.000 1.088 17 R CA 0.718 56.890 56.100 0.121 0.000 0.985 17 R CB 0.052 30.425 30.300 0.122 0.000 0.880 17 R HN 0.338 nan 8.270 nan 0.000 0.451 18 N N 1.002 119.768 118.700 0.109 0.000 2.142 18 N HA -0.156 4.584 4.740 0.000 0.000 0.186 18 N C 1.644 177.258 175.510 0.173 0.000 1.023 18 N CA 1.113 54.241 53.050 0.131 0.000 0.852 18 N CB 0.035 38.563 38.487 0.069 0.000 0.998 18 N HN 0.123 nan 8.380 nan 0.000 0.424 19 K N 1.095 121.564 120.400 0.115 0.000 2.009 19 K HA -0.111 4.209 4.320 0.000 0.000 0.210 19 K C 1.803 178.464 176.600 0.102 0.000 1.049 19 K CA 1.073 57.415 56.287 0.091 0.000 0.929 19 K CB -0.190 32.346 32.500 0.060 0.000 0.714 19 K HN 0.106 nan 8.250 nan 0.000 0.440 20 L N 0.055 121.344 121.223 0.110 0.000 2.012 20 L HA -0.240 4.100 4.340 0.000 0.000 0.210 20 L C 2.573 179.515 176.870 0.120 0.000 1.073 20 L CA 1.518 56.414 54.840 0.093 0.000 0.748 20 L CB -0.715 41.399 42.059 0.091 0.000 0.891 20 L HN 0.563 nan 8.230 nan 0.000 0.431 21 W N 0.991 122.299 121.300 0.014 0.000 2.392 21 W HA -0.194 4.466 4.660 0.000 0.000 0.279 21 W C 2.196 178.725 176.519 0.016 0.000 1.225 21 W CA 1.667 59.022 57.345 0.017 0.000 1.233 21 W CB 0.073 29.547 29.460 0.022 0.000 1.122 21 W HN 0.176 nan 8.180 nan 0.000 0.561 22 A N 0.287 123.167 122.820 0.099 0.000 1.975 22 A HA -0.101 4.219 4.320 0.000 0.000 0.215 22 A C 1.820 179.378 177.584 -0.043 0.000 1.170 22 A CA 1.188 53.238 52.037 0.021 0.000 0.656 22 A CB -0.517 18.538 19.000 0.092 0.000 0.821 22 A HN 0.380 nan 8.150 nan 0.000 0.449 23 E N -0.021 120.169 120.200 -0.017 0.000 2.072 23 E HA -0.183 4.167 4.350 0.000 0.000 0.190 23 E C 2.065 178.636 176.600 -0.048 0.000 0.982 23 E CA 1.310 57.703 56.400 -0.013 0.000 0.803 23 E CB -0.177 29.535 29.700 0.020 0.000 0.755 23 E HN 0.719 nan 8.360 nan 0.000 0.453 24 Q N -0.038 119.706 119.800 -0.093 0.000 2.331 24 Q HA -0.005 4.335 4.340 0.000 0.000 0.203 24 Q C 1.849 177.694 176.000 -0.258 0.000 0.944 24 Q CA 0.975 56.704 55.803 -0.123 0.000 0.892 24 Q CB 0.263 28.916 28.738 -0.141 0.000 0.983 24 Q HN 0.132 nan 8.270 nan 0.000 0.482 25 T N 1.371 115.679 114.554 -0.409 0.000 2.951 25 T HA -0.031 4.319 4.350 0.000 0.000 0.268 25 T C -0.961 173.591 174.700 -0.247 0.000 1.073 25 T CA 0.648 62.472 62.100 -0.460 0.000 1.134 25 T CB -0.727 67.766 68.868 -0.626 0.000 0.884 25 T HN 0.210 nan 8.240 nan 0.000 0.479 26 P HA 0.068 nan 4.420 nan 0.000 0.220 26 P C 0.300 177.512 177.300 -0.147 0.000 1.152 26 P CA 0.773 63.796 63.100 -0.128 0.000 0.812 26 P CB 0.134 31.772 31.700 -0.103 0.000 0.792 27 N N -0.216 118.364 118.700 -0.201 0.000 3.170 27 N HA 0.128 4.868 4.740 0.000 0.000 0.305 27 N C 0.603 175.951 175.510 -0.270 0.000 1.499 27 N CA -0.070 52.801 53.050 -0.299 0.000 1.110 27 N CB 0.560 38.735 38.487 -0.520 0.000 1.390 27 N HN 0.090 nan 8.380 nan 0.000 0.508 28 R N 0.276 120.621 120.500 -0.258 0.000 2.290 28 R HA 0.158 4.499 4.340 0.000 0.000 0.197 28 R C 1.306 177.234 176.300 -0.621 0.000 0.913 28 R CA 0.402 56.291 56.100 -0.351 0.000 1.040 28 R CB 0.256 30.311 30.300 -0.408 0.000 0.992 28 R HN 0.126 nan 8.270 nan 0.000 0.500 29 N N -0.765 117.657 118.700 -0.465 0.000 2.395 29 N HA -0.011 4.729 4.740 0.000 0.000 0.175 29 N C 0.649 176.118 175.510 -0.068 0.000 1.029 29 N CA 0.864 53.717 53.050 -0.328 0.000 0.897 29 N CB 0.264 38.702 38.487 -0.082 0.000 0.991 29 N HN -0.033 nan 8.380 nan 0.000 0.441 30 S N -0.539 115.103 115.700 -0.097 0.000 2.653 30 S HA -0.062 4.409 4.470 0.000 0.000 0.233 30 S C 0.599 175.400 174.600 0.335 0.000 0.970 30 S CA 0.243 58.423 58.200 -0.032 0.000 0.947 30 S CB -0.372 62.571 63.200 -0.430 0.000 0.771 30 S HN 0.491 nan 8.310 nan 0.000 0.538 31 Y N 1.144 121.563 120.300 0.198 0.000 2.483 31 Y HA 0.535 5.085 4.550 0.000 0.000 0.258 31 Y C 1.224 177.224 175.900 0.167 0.000 1.083 31 Y CA -0.315 57.971 58.100 0.310 0.000 1.283 31 Y CB -0.296 38.318 38.460 0.256 0.000 1.178 31 Y HN 0.214 nan 8.280 nan 0.000 0.515 32 A N 0.593 123.559 122.820 0.244 0.000 2.339 32 A HA 0.470 4.790 4.320 0.000 0.000 0.272 32 A C 1.101 178.666 177.584 -0.032 0.000 1.182 32 A CA 1.026 53.175 52.037 0.186 0.000 0.819 32 A CB -1.063 18.124 19.000 0.312 0.000 1.115 32 A HN 1.001 nan 8.150 nan 0.000 0.512 33 G N -2.892 105.886 108.800 -0.037 0.000 2.342 33 G HA2 0.406 4.366 3.960 0.000 0.000 0.220 33 G HA3 0.406 4.366 3.960 0.000 0.000 0.220 33 G C -0.348 174.391 174.900 -0.269 0.000 1.243 33 G CA 0.287 45.263 45.100 -0.208 0.000 1.083 33 G HN 2.349 nan 8.290 nan 0.000 0.500 34 V N -4.013 115.617 119.914 -0.472 0.000 2.735 34 V HA 0.917 5.037 4.120 0.000 0.000 0.310 34 V C -0.948 174.718 176.094 -0.714 0.000 1.061 34 V CA -1.159 60.866 62.300 -0.458 0.000 0.913 34 V CB 1.837 33.372 31.823 -0.480 0.000 1.005 34 V HN 1.059 nan 8.190 nan 0.000 0.428 35 W N 2.025 122.975 121.300 -0.584 0.000 2.739 35 W HA 0.734 5.394 4.660 0.000 0.000 0.331 35 W C -0.935 175.130 176.519 -0.756 0.000 1.049 35 W CA -0.489 56.476 57.345 -0.633 0.000 1.234 35 W CB 1.922 30.934 29.460 -0.747 0.000 1.404 35 W HN 0.621 nan 8.180 nan 0.000 0.477 36 Y N 1.385 121.591 120.300 -0.157 0.000 2.320 36 Y HA 0.232 4.782 4.550 0.000 0.000 0.324 36 Y C 0.556 176.375 175.900 -0.135 0.000 1.190 36 Y CA -0.656 57.353 58.100 -0.152 0.000 1.215 36 Y CB 1.298 39.717 38.460 -0.069 0.000 1.221 36 Y HN 0.280 nan 8.280 nan 0.000 0.486 37 Q N 2.932 122.771 119.800 0.064 0.000 2.314 37 Q HA 0.120 4.460 4.340 0.000 0.000 0.257 37 Q C -0.003 176.201 176.000 0.340 0.000 0.975 37 Q CA -0.217 55.697 55.803 0.185 0.000 0.933 37 Q CB 0.364 29.233 28.738 0.220 0.000 1.195 37 Q HN 0.848 nan 8.270 nan 0.000 0.426 38 F N 4.048 124.173 119.950 0.291 0.000 2.187 38 F HA 0.323 4.850 4.527 0.000 0.000 0.295 38 F C 0.001 175.915 175.800 0.190 0.000 1.091 38 F CA 0.950 59.082 58.000 0.220 0.000 1.308 38 F CB 0.510 39.635 39.000 0.208 0.000 1.030 38 F HN 0.590 nan 8.300 nan 0.000 0.487 39 A N 0.121 123.105 122.820 0.273 0.000 2.590 39 A HA 0.558 4.878 4.320 0.000 0.000 0.296 39 A C -2.079 175.752 177.584 0.413 0.000 1.050 39 A CA -0.436 51.699 52.037 0.164 0.000 0.697 39 A CB 0.571 19.586 19.000 0.026 0.000 1.277 39 A HN 0.484 nan 8.150 nan 0.000 0.411 40 L N -0.877 120.518 121.223 0.286 0.000 2.409 40 L HA 0.937 5.277 4.340 0.000 0.000 0.262 40 L C 0.135 176.939 176.870 -0.109 0.000 0.992 40 L CA -0.370 54.516 54.840 0.076 0.000 0.817 40 L CB 1.403 43.337 42.059 -0.209 0.000 1.350 40 L HN 0.943 nan 8.230 nan 0.000 0.411 41 T N -0.965 113.335 114.554 -0.424 0.000 2.907 41 T HA 0.272 4.622 4.350 0.000 0.000 0.298 41 T C 0.406 174.990 174.700 -0.193 0.000 1.017 41 T CA -0.244 61.604 62.100 -0.419 0.000 1.118 41 T CB 0.145 68.663 68.868 -0.584 0.000 0.948 41 T HN 0.948 nan 8.240 nan 0.000 0.531 42 N N 2.364 121.008 118.700 -0.092 0.000 1.830 42 N HA -0.188 4.552 4.740 0.000 0.000 0.322 42 N C -0.511 175.036 175.510 0.062 0.000 1.272 42 N CA 0.642 53.689 53.050 -0.004 0.000 0.789 42 N CB -0.001 38.502 38.487 0.026 0.000 1.014 42 N HN 0.806 nan 8.380 nan 0.000 0.502 43 N N 4.324 123.035 118.700 0.018 0.000 2.701 43 N HA 0.256 4.996 4.740 0.000 0.000 0.258 43 N C -2.465 172.973 175.510 -0.120 0.000 1.262 43 N CA -1.698 51.322 53.050 -0.050 0.000 0.780 43 N CB 1.206 39.580 38.487 -0.188 0.000 1.380 43 N HN 0.332 nan 8.380 nan 0.000 0.548 44 P HA -0.145 nan 4.420 nan 0.000 0.224 44 P C 0.308 177.322 177.300 -0.475 0.000 1.138 44 P CA 1.162 64.078 63.100 -0.308 0.000 0.780 44 P CB -0.007 31.494 31.700 -0.332 0.000 0.755 45 Y N -1.157 118.985 120.300 -0.264 0.000 2.466 45 Y HA 0.176 4.727 4.550 0.000 0.000 0.272 45 Y C 1.515 177.336 175.900 -0.131 0.000 1.169 45 Y CA -0.270 57.712 58.100 -0.196 0.000 1.285 45 Y CB -0.354 37.944 38.460 -0.271 0.000 1.078 45 Y HN -0.076 nan 8.280 nan 0.000 0.523 46 Q N 1.487 121.308 119.800 0.035 0.000 2.402 46 Q HA 0.204 4.544 4.340 0.000 0.000 0.238 46 Q C 0.190 176.262 176.000 0.119 0.000 1.126 46 Q CA 0.384 56.228 55.803 0.068 0.000 0.904 46 Q CB 0.111 28.918 28.738 0.115 0.000 1.357 46 Q HN 0.524 nan 8.270 nan 0.000 0.491 47 L N 3.741 125.008 121.223 0.074 0.000 2.591 47 L HA 0.254 4.595 4.340 0.000 0.000 0.228 47 L C 0.290 177.242 176.870 0.136 0.000 1.133 47 L CA 0.022 54.943 54.840 0.134 0.000 0.880 47 L CB 0.101 42.197 42.059 0.062 0.000 1.033 47 L HN 0.573 nan 8.230 nan 0.000 0.450 48 I N 0.563 121.162 120.570 0.048 0.000 2.306 48 I HA 0.013 4.184 4.170 0.000 0.000 0.288 48 I C 1.264 177.278 176.117 -0.172 0.000 1.036 48 I CA 0.064 61.341 61.300 -0.038 0.000 1.221 48 I CB 1.678 39.676 38.000 -0.002 0.000 1.385 48 I HN 0.119 nan 8.210 nan 0.000 0.472 49 E N 7.050 126.984 120.200 -0.443 0.000 2.076 49 E HA -0.042 4.308 4.350 0.000 0.000 0.190 49 E C -0.012 176.408 176.600 -0.300 0.000 0.979 49 E CA 0.926 56.915 56.400 -0.684 0.000 0.807 49 E CB 0.514 29.509 29.700 -1.176 0.000 0.761 49 E HN 0.565 nan 8.360 nan 0.000 0.454 50 K N -2.029 118.264 120.400 -0.178 0.000 2.536 50 K HA 0.389 4.709 4.320 0.000 0.000 0.269 50 K C -0.381 176.226 176.600 0.011 0.000 0.965 50 K CA -0.370 55.875 56.287 -0.071 0.000 0.860 50 K CB 1.720 34.172 32.500 -0.079 0.000 1.423 50 K HN 0.084 nan 8.250 nan 0.000 0.438 51 c N -0.153 118.500 118.600 0.088 0.000 4.475 51 c HA -0.138 4.432 4.570 0.000 0.000 0.280 51 c C 0.561 174.810 174.090 0.265 0.000 1.338 51 c CA -0.041 56.434 56.329 0.244 0.000 1.893 51 c CB -2.783 39.833 42.510 0.177 0.000 1.299 51 c HN 0.595 nan 8.230 nan 0.000 0.767 52 V N 1.656 121.667 119.914 0.160 0.000 2.484 52 V HA 0.013 4.133 4.120 0.000 0.000 0.276 52 V C 0.895 177.023 176.094 0.055 0.000 0.976 52 V CA 1.308 63.666 62.300 0.098 0.000 1.141 52 V CB -0.093 31.785 31.823 0.092 0.000 0.975 52 V HN 0.506 nan 8.190 nan 0.000 0.466 53 R N 4.660 125.143 120.500 -0.028 0.000 2.310 53 R HA 0.325 4.665 4.340 0.000 0.000 0.316 53 R C -0.531 175.649 176.300 -0.199 0.000 1.004 53 R CA -0.490 55.452 56.100 -0.265 0.000 0.900 53 R CB 0.490 30.615 30.300 -0.292 0.000 1.152 53 R HN 0.655 nan 8.270 nan 0.000 0.513 54 N N 2.947 121.509 118.700 -0.231 0.000 2.420 54 N HA 0.039 4.779 4.740 0.000 0.000 0.249 54 N C -1.018 174.505 175.510 0.023 0.000 1.033 54 N CA -0.077 52.952 53.050 -0.036 0.000 0.944 54 N CB 1.702 40.179 38.487 -0.016 0.000 1.113 54 N HN 0.588 nan 8.380 nan 0.000 0.502 55 E N 3.341 123.567 120.200 0.044 0.000 2.063 55 E HA 0.146 4.496 4.350 0.000 0.000 0.265 55 E C -0.904 175.788 176.600 0.154 0.000 0.919 55 E CA -0.553 55.875 56.400 0.047 0.000 0.756 55 E CB 0.330 30.004 29.700 -0.044 0.000 1.120 55 E HN 0.292 nan 8.360 nan 0.000 0.414 56 Y N 2.085 122.350 120.300 -0.058 0.000 2.335 56 Y HA 0.170 4.721 4.550 0.000 0.000 0.331 56 Y C 0.591 176.543 175.900 0.086 0.000 1.094 56 Y CA -0.581 57.504 58.100 -0.026 0.000 1.253 56 Y CB 1.674 40.028 38.460 -0.177 0.000 1.203 56 Y HN 0.375 nan 8.280 nan 0.000 0.508 57 S N 5.888 121.770 115.700 0.302 0.000 2.669 57 S HA 0.440 4.910 4.470 0.000 0.000 0.315 57 S C -0.905 174.001 174.600 0.509 0.000 1.106 57 S CA -0.696 57.697 58.200 0.322 0.000 1.107 57 S CB -0.156 63.145 63.200 0.169 0.000 0.990 57 S HN 0.536 nan 8.310 nan 0.000 0.471 58 F N 3.977 124.178 119.950 0.418 0.000 2.418 58 F HA 0.339 4.866 4.527 0.000 0.000 0.341 58 F C 1.218 177.080 175.800 0.103 0.000 1.120 58 F CA 0.020 58.197 58.000 0.295 0.000 1.232 58 F CB 0.987 40.145 39.000 0.265 0.000 1.175 58 F HN 0.823 nan 8.300 nan 0.000 0.569 59 D N 1.400 121.477 120.400 -0.539 0.000 2.520 59 D HA 0.249 4.889 4.640 0.000 0.000 0.223 59 D C 0.957 176.940 176.300 -0.529 0.000 1.186 59 D CA 0.700 54.479 54.000 -0.368 0.000 0.821 59 D CB 0.695 41.368 40.800 -0.211 0.000 1.072 59 D HN 0.783 nan 8.370 nan 0.000 0.518 60 G N 0.817 108.930 108.800 -1.146 0.000 2.909 60 G HA2 -0.257 3.703 3.960 0.000 0.000 0.198 60 G HA3 -0.257 3.703 3.960 0.000 0.000 0.198 60 G C 1.091 175.563 174.900 -0.714 0.000 1.124 60 G CA 0.190 44.875 45.100 -0.692 0.000 0.796 60 G HN 0.286 nan 8.290 nan 0.000 0.489 61 K N 0.204 120.217 120.400 -0.645 0.000 2.218 61 K HA 0.268 4.588 4.320 0.000 0.000 0.214 61 K C 1.234 177.646 176.600 -0.314 0.000 1.033 61 K CA 0.939 57.031 56.287 -0.326 0.000 0.949 61 K CB 0.073 32.463 32.500 -0.183 0.000 0.993 61 K HN 0.541 nan 8.250 nan 0.000 0.464 62 Q N 0.002 119.593 119.800 -0.348 0.000 2.416 62 Q HA 0.304 4.644 4.340 0.000 0.000 0.279 62 Q C -1.155 174.720 176.000 -0.209 0.000 1.101 62 Q CA -0.722 54.974 55.803 -0.179 0.000 0.830 62 Q CB 1.416 30.198 28.738 0.073 0.000 1.402 62 Q HN -0.064 nan 8.270 nan 0.000 0.445 63 F N -0.143 119.940 119.950 0.223 0.000 2.403 63 F HA 0.550 5.077 4.527 0.000 0.000 0.326 63 F C -0.159 175.648 175.800 0.012 0.000 1.081 63 F CA -1.047 57.082 58.000 0.215 0.000 1.041 63 F CB 1.798 40.987 39.000 0.314 0.000 1.234 63 F HN 0.219 nan 8.300 nan 0.000 0.503 64 V N 3.737 123.778 119.914 0.213 0.000 2.350 64 V HA 0.345 4.465 4.120 0.000 0.000 0.285 64 V C 0.056 176.076 176.094 -0.123 0.000 1.014 64 V CA -0.707 61.593 62.300 0.001 0.000 0.831 64 V CB 0.984 32.814 31.823 0.011 0.000 1.000 64 V HN 0.525 nan 8.190 nan 0.000 0.433 65 I N 3.779 124.155 120.570 -0.324 0.000 2.612 65 I HA 0.510 4.680 4.170 0.000 0.000 0.295 65 I C 0.013 176.002 176.117 -0.213 0.000 1.011 65 I CA -0.617 60.439 61.300 -0.408 0.000 1.326 65 I CB 1.380 38.973 38.000 -0.678 0.000 1.427 65 I HN 0.466 nan 8.210 nan 0.000 0.537 66 K N 2.712 123.052 120.400 -0.100 0.000 2.578 66 K HA 0.421 4.741 4.320 0.000 0.000 0.250 66 K C -1.363 175.255 176.600 0.030 0.000 0.955 66 K CA -0.178 56.099 56.287 -0.017 0.000 0.825 66 K CB 1.668 34.159 32.500 -0.015 0.000 1.151 66 K HN 0.553 nan 8.250 nan 0.000 0.432 67 S N 1.705 117.464 115.700 0.099 0.000 2.482 67 S HA 0.684 5.154 4.470 0.000 0.000 0.303 67 S C -1.165 173.476 174.600 0.070 0.000 1.091 67 S CA -0.638 57.626 58.200 0.106 0.000 1.057 67 S CB 1.456 64.779 63.200 0.204 0.000 1.031 67 S HN 0.681 nan 8.310 nan 0.000 0.485 68 T N -0.166 114.414 114.554 0.042 0.000 2.900 68 T HA 0.959 5.310 4.350 0.000 0.000 0.303 68 T C 0.021 174.759 174.700 0.063 0.000 1.142 68 T CA -0.561 61.568 62.100 0.049 0.000 1.007 68 T CB 1.822 70.719 68.868 0.048 0.000 1.156 68 T HN 0.978 nan 8.240 nan 0.000 0.490 69 G N 0.619 109.458 108.800 0.064 0.000 2.367 69 G HA2 0.414 4.374 3.960 0.000 0.000 0.272 69 G HA3 0.414 4.374 3.960 0.000 0.000 0.272 69 G C -1.845 173.071 174.900 0.028 0.000 1.271 69 G CA -0.441 44.699 45.100 0.067 0.000 0.893 69 G HN 1.221 nan 8.290 nan 0.000 0.485 70 I N -0.870 119.697 120.570 -0.006 0.000 2.433 70 I HA 0.769 4.939 4.170 0.000 0.000 0.292 70 I C 0.761 176.837 176.117 -0.068 0.000 1.001 70 I CA -0.586 60.698 61.300 -0.025 0.000 1.119 70 I CB 0.929 38.912 38.000 -0.029 0.000 1.289 70 I HN 1.050 nan 8.210 nan 0.000 0.438 71 A N 4.946 127.750 122.820 -0.027 0.000 2.297 71 A HA 0.093 4.413 4.320 0.000 0.000 0.279 71 A C 0.530 178.097 177.584 -0.028 0.000 1.219 71 A CA 0.637 52.674 52.037 0.000 0.000 0.827 71 A CB -0.211 18.823 19.000 0.056 0.000 1.129 71 A HN 0.793 nan 8.150 nan 0.000 0.511 72 Y N -0.903 119.396 120.300 -0.001 0.000 2.448 72 Y HA -0.057 4.493 4.550 0.000 0.000 0.289 72 Y C 2.246 178.144 175.900 -0.003 0.000 1.114 72 Y CA 1.314 59.413 58.100 -0.003 0.000 1.235 72 Y CB -0.026 38.429 38.460 -0.009 0.000 1.045 72 Y HN 0.851 nan 8.280 nan 0.000 0.554 73 D N -0.940 119.553 120.400 0.156 0.000 2.182 73 D HA -0.076 4.564 4.640 0.000 0.000 0.201 73 D C 1.920 178.252 176.300 0.053 0.000 0.986 73 D CA 1.955 56.006 54.000 0.085 0.000 0.847 73 D CB -0.296 40.540 40.800 0.061 0.000 0.942 73 D HN 0.384 nan 8.370 nan 0.000 0.467 74 G N -0.959 107.864 108.800 0.038 0.000 2.545 74 G HA2 -0.204 3.756 3.960 0.000 0.000 0.195 74 G HA3 -0.204 3.756 3.960 0.000 0.000 0.195 74 G C 0.253 175.158 174.900 0.007 0.000 1.009 74 G CA -0.031 45.078 45.100 0.015 0.000 0.703 74 G HN 0.368 nan 8.290 nan 0.000 0.479 75 N N 0.480 119.189 118.700 0.015 0.000 2.317 75 N HA 0.465 5.205 4.740 0.000 0.000 0.245 75 N C -0.195 175.322 175.510 0.012 0.000 1.294 75 N CA -0.186 52.872 53.050 0.013 0.000 0.924 75 N CB 0.577 39.075 38.487 0.018 0.000 1.186 75 N HN 0.120 nan 8.380 nan 0.000 0.495 76 L N 1.299 122.531 121.223 0.015 0.000 2.319 76 L HA 0.280 4.620 4.340 0.000 0.000 0.280 76 L C -0.380 176.504 176.870 0.024 0.000 1.099 76 L CA -0.126 54.726 54.840 0.020 0.000 0.828 76 L CB 0.077 42.149 42.059 0.022 0.000 1.150 76 L HN 0.331 nan 8.230 nan 0.000 0.442 77 L N 5.221 126.461 121.223 0.028 0.000 2.385 77 L HA 0.495 4.835 4.340 0.000 0.000 0.273 77 L C -0.611 176.283 176.870 0.040 0.000 0.990 77 L CA -0.456 54.404 54.840 0.033 0.000 0.821 77 L CB 1.435 43.513 42.059 0.032 0.000 1.279 77 L HN 0.590 nan 8.230 nan 0.000 0.412 78 K N 5.168 125.594 120.400 0.043 0.000 2.358 78 K HA 0.568 4.888 4.320 0.000 0.000 0.260 78 K C -1.053 175.587 176.600 0.065 0.000 0.956 78 K CA -0.685 55.632 56.287 0.050 0.000 0.834 78 K CB 0.991 33.515 32.500 0.041 0.000 1.102 78 K HN 0.575 nan 8.250 nan 0.000 0.431 79 R N 3.228 123.786 120.500 0.096 0.000 2.437 79 R HA 0.324 4.664 4.340 0.000 0.000 0.310 79 R C -0.688 175.745 176.300 0.221 0.000 0.955 79 R CA -0.904 55.291 56.100 0.158 0.000 0.851 79 R CB 1.361 31.752 30.300 0.151 0.000 1.161 79 R HN 0.654 nan 8.270 nan 0.000 0.446 80 N N 0.773 119.568 118.700 0.159 0.000 2.479 80 N HA 0.500 5.240 4.740 0.000 0.000 0.285 80 N C 0.044 175.452 175.510 -0.170 0.000 1.075 80 N CA 0.011 53.072 53.050 0.017 0.000 0.967 80 N CB 2.152 40.637 38.487 -0.004 0.000 1.137 80 N HN 0.746 nan 8.380 nan 0.000 0.472 81 G N 0.369 108.836 108.800 -0.554 0.000 2.721 81 G HA2 0.684 4.644 3.960 0.000 0.000 0.296 81 G HA3 0.684 4.644 3.960 0.000 0.000 0.296 81 G C -1.499 173.061 174.900 -0.567 0.000 1.383 81 G CA -0.638 43.877 45.100 -0.974 0.000 0.788 81 G HN 0.418 nan 8.290 nan 0.000 0.500 82 K N -0.924 119.174 120.400 -0.503 0.000 2.546 82 K HA 0.570 4.891 4.320 0.000 0.000 0.264 82 K C -1.987 174.385 176.600 -0.379 0.000 0.937 82 K CA -0.759 55.349 56.287 -0.297 0.000 0.833 82 K CB 2.874 35.297 32.500 -0.129 0.000 1.378 82 K HN 0.371 nan 8.250 nan 0.000 0.432 83 L N 3.349 124.468 121.223 -0.175 0.000 2.388 83 L HA 0.451 4.791 4.340 0.000 0.000 0.267 83 L C -1.712 175.211 176.870 0.088 0.000 0.995 83 L CA -0.293 54.498 54.840 -0.082 0.000 0.864 83 L CB 0.563 42.784 42.059 0.269 0.000 1.216 83 L HN 0.606 nan 8.230 nan 0.000 0.430 84 Y N 3.565 123.949 120.300 0.140 0.000 2.621 84 Y HA 0.911 5.461 4.550 0.000 0.000 0.334 84 Y C -2.780 173.195 175.900 0.124 0.000 1.074 84 Y CA -3.858 54.297 58.100 0.091 0.000 1.149 84 Y CB -0.173 38.307 38.460 0.034 0.000 1.302 84 Y HN 0.392 nan 8.280 nan 0.000 0.501 85 P HA 0.064 nan 4.420 nan 0.000 0.275 85 P C -0.690 176.772 177.300 0.270 0.000 1.228 85 P CA -0.323 63.009 63.100 0.386 0.000 0.786 85 P CB 0.983 32.904 31.700 0.370 0.000 0.927 86 N N 3.622 122.415 118.700 0.154 0.000 2.293 86 N HA -0.074 4.666 4.740 0.000 0.000 0.253 86 N C -1.265 174.175 175.510 -0.117 0.000 1.248 86 N CA -0.592 52.438 53.050 -0.033 0.000 0.845 86 N CB 0.006 38.307 38.487 -0.310 0.000 1.073 86 N HN 0.320 nan 8.380 nan 0.000 0.464 87 P HA 0.076 nan 4.420 nan 0.000 0.262 87 P C -0.349 177.020 177.300 0.115 0.000 1.304 87 P CA 0.673 63.679 63.100 -0.157 0.000 0.859 87 P CB -0.040 31.500 31.700 -0.267 0.000 1.310 88 F N -0.393 119.489 119.950 -0.114 0.000 2.735 88 F HA 0.346 4.873 4.527 0.000 0.000 0.304 88 F C 1.462 177.172 175.800 -0.149 0.000 1.119 88 F CA -0.242 57.692 58.000 -0.111 0.000 1.280 88 F CB 0.476 39.418 39.000 -0.097 0.000 0.994 88 F HN 0.001 nan 8.300 nan 0.000 0.520 89 G N 0.723 109.525 108.800 0.004 0.000 2.168 89 G HA2 -0.261 3.699 3.960 0.000 0.000 0.263 89 G HA3 -0.261 3.699 3.960 0.000 0.000 0.263 89 G C 0.134 174.872 174.900 -0.271 0.000 0.977 89 G CA -0.067 44.961 45.100 -0.120 0.000 0.659 89 G HN 0.346 nan 8.290 nan 0.000 0.533 90 E N 0.793 120.782 120.200 -0.351 0.000 2.408 90 E HA 0.205 4.555 4.350 0.000 0.000 0.259 90 E C -1.973 174.143 176.600 -0.808 0.000 1.110 90 E CA -1.018 55.071 56.400 -0.518 0.000 0.929 90 E CB 0.786 30.093 29.700 -0.656 0.000 0.971 90 E HN 0.236 nan 8.360 nan 0.000 0.438 91 P HA 0.057 nan 4.420 nan 0.000 0.220 91 P C -0.855 176.165 177.300 -0.466 0.000 1.806 91 P CA 0.451 62.852 63.100 -1.165 0.000 0.976 91 P CB -0.428 30.910 31.700 -0.602 0.000 1.952 92 H N -0.170 118.640 119.070 -0.434 0.000 3.024 92 H HA 0.373 4.929 4.556 0.000 0.000 0.324 92 H C -1.419 174.039 175.328 0.216 0.000 1.347 92 H CA -1.138 54.992 56.048 0.136 0.000 1.182 92 H CB 0.059 29.841 29.762 0.033 0.000 1.889 92 H HN -0.176 nan 8.280 nan 0.000 0.528 93 L N 0.741 122.272 121.223 0.513 0.000 2.400 93 L HA 0.557 4.897 4.340 0.000 0.000 0.264 93 L C 0.411 177.475 176.870 0.323 0.000 1.061 93 L CA -0.738 54.347 54.840 0.407 0.000 0.799 93 L CB 1.333 43.582 42.059 0.317 0.000 1.240 93 L HN 0.582 nan 8.230 nan 0.000 0.461 94 S N 0.530 116.376 115.700 0.243 0.000 2.472 94 S HA 0.653 5.123 4.470 0.000 0.000 0.303 94 S C -0.657 173.840 174.600 -0.173 0.000 1.099 94 S CA -0.448 57.819 58.200 0.111 0.000 1.077 94 S CB 1.355 64.730 63.200 0.290 0.000 1.031 94 S HN 0.519 nan 8.310 nan 0.000 0.487 95 I N 2.714 123.198 120.570 -0.143 0.000 2.412 95 I HA 0.496 4.666 4.170 0.000 0.000 0.296 95 I C -1.438 174.593 176.117 -0.143 0.000 0.987 95 I CA -0.372 60.820 61.300 -0.181 0.000 1.180 95 I CB 1.269 39.236 38.000 -0.055 0.000 1.340 95 I HN 0.591 nan 8.210 nan 0.000 0.455 96 D N 6.411 126.691 120.400 -0.200 0.000 2.323 96 D HA 0.224 4.864 4.640 0.000 0.000 0.242 96 D C -1.768 174.507 176.300 -0.042 0.000 1.347 96 D CA -0.205 53.752 54.000 -0.071 0.000 0.988 96 D CB 0.460 41.191 40.800 -0.116 0.000 1.314 96 D HN 0.233 nan 8.370 nan 0.000 0.564 97 Y N 1.251 121.518 120.300 -0.055 0.000 2.299 97 Y HA 0.373 4.923 4.550 0.000 0.000 0.326 97 Y C 1.145 177.037 175.900 -0.013 0.000 1.164 97 Y CA -0.443 57.638 58.100 -0.031 0.000 1.234 97 Y CB 0.973 39.424 38.460 -0.014 0.000 1.219 97 Y HN 0.299 nan 8.280 nan 0.000 0.497 98 E N 1.648 121.926 120.200 0.132 0.000 2.404 98 E HA 0.011 4.361 4.350 0.000 0.000 0.261 98 E C 0.113 176.757 176.600 0.073 0.000 1.074 98 E CA 0.422 56.866 56.400 0.074 0.000 0.917 98 E CB 0.137 29.862 29.700 0.042 0.000 0.965 98 E HN 0.564 nan 8.360 nan 0.000 0.433 99 N N 0.460 119.173 118.700 0.020 0.000 2.815 99 N HA -0.200 4.540 4.740 0.000 0.000 0.248 99 N C -1.853 173.641 175.510 -0.026 0.000 1.110 99 N CA 1.141 54.184 53.050 -0.013 0.000 0.699 99 N CB -0.993 37.499 38.487 0.009 0.000 1.040 99 N HN 0.281 nan 8.380 nan 0.000 0.555 100 S N -0.750 114.924 115.700 -0.045 0.000 2.558 100 S HA 0.592 5.062 4.470 0.000 0.000 0.277 100 S C -1.397 173.185 174.600 -0.031 0.000 1.143 100 S CA -0.716 57.453 58.200 -0.052 0.000 0.865 100 S CB 0.288 63.530 63.200 0.071 0.000 1.102 100 S HN 0.147 nan 8.310 nan 0.000 0.454 101 F N 2.905 122.896 119.950 0.068 0.000 2.412 101 F HA 0.622 5.149 4.527 0.000 0.000 0.348 101 F C 1.238 177.050 175.800 0.019 0.000 1.102 101 F CA -0.212 57.820 58.000 0.054 0.000 1.196 101 F CB 0.785 39.821 39.000 0.061 0.000 1.144 101 F HN 0.765 nan 8.300 nan 0.000 0.541 102 A N 2.261 125.224 122.820 0.238 0.000 2.536 102 A HA 0.537 4.857 4.320 0.000 0.000 0.234 102 A C 0.002 177.618 177.584 0.053 0.000 1.076 102 A CA 0.379 52.484 52.037 0.114 0.000 0.769 102 A CB -0.249 18.837 19.000 0.143 0.000 1.020 102 A HN 1.035 nan 8.150 nan 0.000 0.508 103 A N 1.838 124.656 122.820 -0.003 0.000 2.469 103 A HA 0.881 5.201 4.320 0.000 0.000 0.299 103 A C -2.879 174.679 177.584 -0.043 0.000 1.098 103 A CA -1.744 50.276 52.037 -0.030 0.000 0.737 103 A CB 1.352 20.309 19.000 -0.072 0.000 1.312 103 A HN 0.679 nan 8.150 nan 0.000 0.414 104 P HA 0.474 nan 4.420 nan 0.000 0.276 104 P C -1.188 175.961 177.300 -0.252 0.000 1.244 104 P CA -0.126 62.838 63.100 -0.227 0.000 0.801 104 P CB 1.325 32.770 31.700 -0.425 0.000 1.006 105 L N 2.391 123.458 121.223 -0.260 0.000 2.620 105 L HA 0.261 4.601 4.340 0.000 0.000 0.261 105 L C -1.236 175.557 176.870 -0.127 0.000 0.978 105 L CA -0.570 54.169 54.840 -0.168 0.000 0.897 105 L CB 1.545 43.536 42.059 -0.112 0.000 1.207 105 L HN 0.004 nan 8.230 nan 0.000 0.425 106 V N 5.723 125.566 119.914 -0.118 0.000 2.546 106 V HA 0.364 4.484 4.120 0.000 0.000 0.284 106 V C 0.496 176.560 176.094 -0.051 0.000 1.050 106 V CA -0.179 62.105 62.300 -0.027 0.000 0.981 106 V CB 1.595 33.434 31.823 0.026 0.000 0.990 106 V HN 0.575 nan 8.190 nan 0.000 0.474 107 I N 5.208 125.725 120.570 -0.087 0.000 2.291 107 I HA 0.150 4.320 4.170 0.000 0.000 0.292 107 I C 1.138 177.176 176.117 -0.131 0.000 1.064 107 I CA 0.077 61.269 61.300 -0.180 0.000 1.269 107 I CB 0.972 38.793 38.000 -0.298 0.000 1.418 107 I HN 0.635 nan 8.210 nan 0.000 0.485 108 L N 5.127 126.272 121.223 -0.130 0.000 2.131 108 L HA -0.031 4.309 4.340 0.000 0.000 0.210 108 L C 0.790 177.579 176.870 -0.134 0.000 1.092 108 L CA 1.453 56.208 54.840 -0.142 0.000 0.759 108 L CB 0.099 41.997 42.059 -0.267 0.000 0.903 108 L HN 0.658 nan 8.230 nan 0.000 0.435 109 E N -1.639 118.467 120.200 -0.157 0.000 2.537 109 E HA 0.176 4.526 4.350 0.000 0.000 0.301 109 E C -1.218 175.206 176.600 -0.294 0.000 0.990 109 E CA -0.265 56.050 56.400 -0.141 0.000 0.828 109 E CB 1.444 31.131 29.700 -0.022 0.000 1.243 109 E HN -0.175 nan 8.360 nan 0.000 0.414 110 T N 1.743 116.041 114.554 -0.425 0.000 2.889 110 T HA 0.305 4.655 4.350 0.000 0.000 0.315 110 T C -1.406 172.900 174.700 -0.656 0.000 1.291 110 T CA -0.183 61.482 62.100 -0.725 0.000 1.028 110 T CB 1.265 69.701 68.868 -0.720 0.000 1.235 110 T HN 0.582 nan 8.240 nan 0.000 0.491 111 D N 1.386 121.379 120.400 -0.679 0.000 2.501 111 D HA 0.146 4.786 4.640 0.000 0.000 0.224 111 D C 0.633 176.948 176.300 0.025 0.000 1.202 111 D CA -0.284 53.593 54.000 -0.205 0.000 0.829 111 D CB -0.536 40.228 40.800 -0.060 0.000 1.023 111 D HN 0.692 nan 8.370 nan 0.000 0.499 112 Y N 0.274 120.582 120.300 0.013 0.000 3.666 112 Y HA -0.383 4.167 4.550 0.000 0.000 0.412 112 Y C 1.515 177.422 175.900 0.011 0.000 1.125 112 Y CA 1.863 60.038 58.100 0.125 0.000 2.428 112 Y CB -1.777 36.720 38.460 0.063 0.000 0.885 112 Y HN 0.354 nan 8.280 nan 0.000 0.504 113 S N -2.335 113.396 115.700 0.051 0.000 2.900 113 S HA 0.393 4.863 4.470 0.000 0.000 0.253 113 S C 0.597 175.117 174.600 -0.133 0.000 1.029 113 S CA 0.091 58.235 58.200 -0.093 0.000 1.096 113 S CB 0.497 63.672 63.200 -0.042 0.000 1.067 113 S HN 0.398 nan 8.310 nan 0.000 0.610 114 N N 0.698 119.337 118.700 -0.100 0.000 2.441 114 N HA 0.289 5.029 4.740 0.000 0.000 0.257 114 N C -0.431 175.123 175.510 0.074 0.000 1.058 114 N CA 0.606 53.559 53.050 -0.162 0.000 0.853 114 N CB 1.003 39.170 38.487 -0.533 0.000 1.694 114 N HN 0.670 nan 8.380 nan 0.000 0.542 115 Y N -1.508 118.763 120.300 -0.049 0.000 2.705 115 Y HA 0.838 5.388 4.550 0.000 0.000 0.332 115 Y C -1.784 174.163 175.900 0.080 0.000 1.221 115 Y CA -1.651 56.518 58.100 0.115 0.000 1.059 115 Y CB 1.260 39.674 38.460 -0.076 0.000 1.298 115 Y HN -0.019 nan 8.280 nan 0.000 0.459 116 A N 0.580 123.314 122.820 -0.144 0.000 2.491 116 A HA 0.635 4.955 4.320 0.000 0.000 0.293 116 A C -1.809 175.694 177.584 -0.135 0.000 1.047 116 A CA -0.708 51.069 52.037 -0.433 0.000 0.735 116 A CB 0.584 19.076 19.000 -0.847 0.000 1.281 116 A HN 0.984 nan 8.150 nan 0.000 0.398 117 c N 3.144 121.701 118.600 -0.072 0.000 2.273 117 c HA 0.665 5.235 4.570 0.000 0.000 0.328 117 c C 0.226 174.305 174.090 -0.017 0.000 1.275 117 c CA -0.697 55.696 56.329 0.106 0.000 1.704 117 c CB -0.717 41.869 42.510 0.126 0.000 2.326 117 c HN 0.696 nan 8.230 nan 0.000 0.517 118 L N 3.451 124.725 121.223 0.086 0.000 2.322 118 L HA 0.548 4.889 4.340 0.000 0.000 0.279 118 L C -0.611 176.469 176.870 0.349 0.000 1.036 118 L CA -0.474 54.383 54.840 0.027 0.000 0.807 118 L CB 1.067 42.953 42.059 -0.287 0.000 1.226 118 L HN 0.626 nan 8.230 nan 0.000 0.433 119 Y N 2.132 122.476 120.300 0.073 0.000 2.457 119 Y HA 0.537 5.088 4.550 0.000 0.000 0.343 119 Y C -0.669 175.277 175.900 0.077 0.000 0.994 119 Y CA -1.153 57.030 58.100 0.139 0.000 1.031 119 Y CB 2.221 40.691 38.460 0.017 0.000 1.246 119 Y HN 0.506 nan 8.280 nan 0.000 0.449 120 S N 6.177 121.665 115.700 -0.354 0.000 2.750 120 S HA 0.620 5.090 4.470 0.000 0.000 0.276 120 S C -1.749 172.575 174.600 -0.461 0.000 1.165 120 S CA -0.418 57.558 58.200 -0.373 0.000 1.047 120 S CB 0.276 63.442 63.200 -0.057 0.000 1.056 120 S HN 0.958 nan 8.310 nan 0.000 0.481 121 c N 5.874 124.128 118.600 -0.577 0.000 2.712 121 c HA 0.822 5.392 4.570 0.000 0.000 0.308 121 c C -1.115 172.836 174.090 -0.231 0.000 1.201 121 c CA -0.639 55.458 56.329 -0.386 0.000 1.554 121 c CB 0.495 42.749 42.510 -0.427 0.000 2.117 121 c HN 0.946 nan 8.230 nan 0.000 0.480 122 I N 3.906 124.354 120.570 -0.204 0.000 2.582 122 I HA 0.363 4.533 4.170 0.000 0.000 0.292 122 I C -0.797 175.068 176.117 -0.420 0.000 1.066 122 I CA -0.239 60.887 61.300 -0.291 0.000 1.053 122 I CB 1.887 39.685 38.000 -0.338 0.000 1.241 122 I HN 0.598 nan 8.210 nan 0.000 0.421 123 D N 5.021 125.229 120.400 -0.320 0.000 2.175 123 D HA 0.401 5.041 4.640 0.000 0.000 0.248 123 D C -1.002 175.121 176.300 -0.295 0.000 1.047 123 D CA 0.148 54.026 54.000 -0.205 0.000 0.883 123 D CB 1.872 42.639 40.800 -0.054 0.000 1.180 123 D HN 0.242 nan 8.370 nan 0.000 0.438 124 Y N 0.194 120.588 120.300 0.158 0.000 2.805 124 Y HA 0.211 4.762 4.550 0.000 0.000 0.321 124 Y C 1.020 176.982 175.900 0.103 0.000 1.203 124 Y CA -1.219 56.962 58.100 0.134 0.000 1.165 124 Y CB 0.667 39.235 38.460 0.180 0.000 1.371 124 Y HN 0.246 nan 8.280 nan 0.000 0.564 125 N N -0.200 118.647 118.700 0.244 0.000 2.364 125 N HA 0.144 4.884 4.740 0.000 0.000 0.264 125 N C -0.419 175.162 175.510 0.118 0.000 1.263 125 N CA -0.594 52.434 53.050 -0.037 0.000 0.959 125 N CB -0.062 38.175 38.487 -0.418 0.000 1.204 125 N HN 0.813 nan 8.380 nan 0.000 0.550 126 F N -2.151 117.913 119.950 0.190 0.000 3.069 126 F HA -0.178 4.349 4.527 0.000 0.000 0.285 126 F C 1.464 177.419 175.800 0.257 0.000 0.827 126 F CA 0.871 59.010 58.000 0.232 0.000 1.108 126 F CB -1.819 37.347 39.000 0.277 0.000 1.252 126 F HN 0.893 nan 8.300 nan 0.000 0.483 127 G N -2.323 106.624 108.800 0.245 0.000 2.176 127 G HA2 -0.355 3.606 3.960 0.000 0.000 0.253 127 G HA3 -0.355 3.606 3.960 0.000 0.000 0.253 127 G C 0.128 175.029 174.900 0.003 0.000 0.979 127 G CA 0.120 45.260 45.100 0.067 0.000 0.641 127 G HN 0.490 nan 8.290 nan 0.000 0.530 128 Y N 0.678 121.117 120.300 0.231 0.000 2.289 128 Y HA 0.665 5.215 4.550 0.000 0.000 0.332 128 Y C 1.158 177.369 175.900 0.519 0.000 1.324 128 Y CA 0.414 58.708 58.100 0.323 0.000 1.478 128 Y CB 0.782 39.400 38.460 0.264 0.000 1.378 128 Y HN 0.704 nan 8.280 nan 0.000 0.558 129 H N -2.669 116.731 119.070 0.551 0.000 2.849 129 H HA 0.679 5.235 4.556 0.000 0.000 0.271 129 H C -1.820 173.749 175.328 0.401 0.000 1.461 129 H CA -0.937 55.346 56.048 0.392 0.000 1.146 129 H CB 1.185 31.019 29.762 0.120 0.000 1.834 129 H HN 0.532 nan 8.280 nan 0.000 0.555 130 S N 0.517 116.115 115.700 -0.170 0.000 2.583 130 S HA 0.380 4.850 4.470 0.000 0.000 0.294 130 S C -2.105 172.209 174.600 -0.476 0.000 1.121 130 S CA -0.733 57.267 58.200 -0.334 0.000 0.910 130 S CB 1.857 65.165 63.200 0.180 0.000 1.102 130 S HN 0.964 nan 8.310 nan 0.000 0.451 131 D N 0.606 120.613 120.400 -0.655 0.000 2.490 131 D HA 0.782 5.422 4.640 0.000 0.000 0.232 131 D C -1.250 174.523 176.300 -0.879 0.000 1.053 131 D CA -0.678 52.996 54.000 -0.543 0.000 0.914 131 D CB 0.603 41.338 40.800 -0.107 0.000 1.431 131 D HN 0.386 nan 8.370 nan 0.000 0.483 132 F N 0.077 119.976 119.950 -0.084 0.000 2.562 132 F HA 0.506 5.033 4.527 0.000 0.000 0.319 132 F C -0.167 175.650 175.800 0.029 0.000 1.154 132 F CA -0.629 57.306 58.000 -0.108 0.000 0.931 132 F CB 2.293 41.231 39.000 -0.103 0.000 1.198 132 F HN 0.238 nan 8.300 nan 0.000 0.444 133 S N 2.686 118.434 115.700 0.081 0.000 2.648 133 S HA 0.879 5.349 4.470 0.000 0.000 0.305 133 S C -1.157 173.526 174.600 0.138 0.000 1.094 133 S CA -0.803 57.587 58.200 0.317 0.000 0.983 133 S CB 1.993 65.337 63.200 0.241 0.000 1.101 133 S HN 0.400 nan 8.310 nan 0.000 0.514 134 F N -0.306 119.908 119.950 0.439 0.000 2.711 134 F HA 0.602 5.130 4.527 0.000 0.000 0.313 134 F C -0.841 175.236 175.800 0.462 0.000 1.141 134 F CA -1.052 57.188 58.000 0.399 0.000 0.941 134 F CB 1.437 40.514 39.000 0.129 0.000 1.349 134 F HN 0.305 nan 8.300 nan 0.000 0.464 135 I N 1.976 122.961 120.570 0.692 0.000 2.512 135 I HA 0.327 4.497 4.170 0.000 0.000 0.287 135 I C -1.394 175.140 176.117 0.695 0.000 1.069 135 I CA -0.352 61.266 61.300 0.529 0.000 1.056 135 I CB 1.966 40.215 38.000 0.416 0.000 1.229 135 I HN 0.415 nan 8.210 nan 0.000 0.429 136 F N 3.878 123.939 119.950 0.184 0.000 2.443 136 F HA 0.443 4.970 4.527 0.000 0.000 0.335 136 F C 0.679 176.707 175.800 0.380 0.000 1.104 136 F CA -0.739 57.375 58.000 0.190 0.000 1.013 136 F CB 2.393 41.237 39.000 -0.259 0.000 1.136 136 F HN 0.480 nan 8.300 nan 0.000 0.470 137 S N 3.088 119.134 115.700 0.576 0.000 2.607 137 S HA 0.515 4.985 4.470 0.000 0.000 0.303 137 S C 0.401 175.213 174.600 0.354 0.000 1.086 137 S CA -0.964 57.495 58.200 0.432 0.000 0.995 137 S CB 2.474 65.872 63.200 0.329 0.000 1.084 137 S HN 0.599 nan 8.310 nan 0.000 0.507 138 R N 0.360 120.923 120.500 0.105 0.000 2.254 138 R HA 0.372 4.712 4.340 0.000 0.000 0.195 138 R C -0.036 176.273 176.300 0.016 0.000 0.957 138 R CA 0.224 56.200 56.100 -0.206 0.000 1.024 138 R CB -0.088 30.000 30.300 -0.352 0.000 0.952 138 R HN 0.654 nan 8.270 nan 0.000 0.484 139 S N -0.979 114.790 115.700 0.115 0.000 2.614 139 S HA 0.488 4.959 4.470 0.000 0.000 0.288 139 S C 0.648 175.185 174.600 -0.104 0.000 1.137 139 S CA -0.005 58.219 58.200 0.039 0.000 0.992 139 S CB 1.779 64.982 63.200 0.004 0.000 1.026 139 S HN 0.247 nan 8.310 nan 0.000 0.486 140 A N 4.054 126.488 122.820 -0.643 0.000 1.971 140 A HA -0.234 4.086 4.320 0.000 0.000 0.231 140 A C 0.914 178.458 177.584 -0.068 0.000 1.546 140 A CA 2.449 54.153 52.037 -0.555 0.000 0.716 140 A CB -0.933 17.772 19.000 -0.493 0.000 0.839 140 A HN 0.738 nan 8.150 nan 0.000 0.513 141 N N -1.617 117.080 118.700 -0.005 0.000 2.400 141 N HA 0.503 5.243 4.740 0.000 0.000 0.288 141 N C -1.154 174.441 175.510 0.142 0.000 1.024 141 N CA -0.573 52.540 53.050 0.105 0.000 0.894 141 N CB 1.097 39.619 38.487 0.057 0.000 1.173 141 N HN 0.255 nan 8.380 nan 0.000 0.487 142 L N 3.231 124.583 121.223 0.214 0.000 2.272 142 L HA 0.670 5.010 4.340 0.000 0.000 0.289 142 L C -0.057 176.829 176.870 0.026 0.000 1.032 142 L CA -0.573 54.316 54.840 0.081 0.000 0.810 142 L CB 0.860 42.803 42.059 -0.194 0.000 1.205 142 L HN 0.749 nan 8.230 nan 0.000 0.422 143 A N 3.562 126.426 122.820 0.074 0.000 2.532 143 A HA -0.058 4.263 4.320 0.000 0.000 0.269 143 A C 0.617 178.095 177.584 -0.177 0.000 1.079 143 A CA 0.165 52.161 52.037 -0.068 0.000 0.800 143 A CB -0.588 18.303 19.000 -0.181 0.000 1.000 143 A HN 0.869 nan 8.150 nan 0.000 0.522 144 D N 1.412 121.733 120.400 -0.132 0.000 2.423 144 D HA -0.034 4.606 4.640 0.000 0.000 0.263 144 D C 1.677 177.857 176.300 -0.200 0.000 1.255 144 D CA 1.395 55.311 54.000 -0.140 0.000 0.965 144 D CB 0.103 40.866 40.800 -0.060 0.000 0.933 144 D HN 0.886 nan 8.370 nan 0.000 0.507 145 Q N -1.883 117.714 119.800 -0.338 0.000 2.402 145 Q HA -0.011 4.329 4.340 0.000 0.000 0.231 145 Q C 1.177 176.926 176.000 -0.419 0.000 0.888 145 Q CA 0.239 55.803 55.803 -0.398 0.000 0.938 145 Q CB -0.104 28.318 28.738 -0.528 0.000 1.086 145 Q HN 0.438 nan 8.270 nan 0.000 0.543 146 Y N 0.164 120.292 120.300 -0.287 0.000 2.230 146 Y HA 0.029 4.579 4.550 0.000 0.000 0.294 146 Y C 2.338 177.968 175.900 -0.450 0.000 1.120 146 Y CA 0.231 58.027 58.100 -0.507 0.000 1.129 146 Y CB 0.191 38.345 38.460 -0.510 0.000 1.040 146 Y HN -0.090 nan 8.280 nan 0.000 0.519 147 V N 0.939 120.715 119.914 -0.230 0.000 2.613 147 V HA -0.365 3.755 4.120 0.000 0.000 0.259 147 V C 1.685 177.676 176.094 -0.172 0.000 1.099 147 V CA 2.012 64.139 62.300 -0.288 0.000 1.115 147 V CB -0.514 31.101 31.823 -0.347 0.000 0.686 147 V HN 0.395 nan 8.190 nan 0.000 0.481 148 K N -1.018 119.292 120.400 -0.150 0.000 2.314 148 K HA -0.003 4.317 4.320 0.000 0.000 0.198 148 K C 2.121 178.678 176.600 -0.071 0.000 1.045 148 K CA 0.365 56.595 56.287 -0.095 0.000 0.988 148 K CB 0.010 32.456 32.500 -0.090 0.000 0.783 148 K HN 0.305 nan 8.250 nan 0.000 0.484 149 K N -0.005 120.327 120.400 -0.112 0.000 2.296 149 K HA -0.004 4.316 4.320 0.000 0.000 0.200 149 K C 1.744 178.355 176.600 0.018 0.000 1.048 149 K CA 0.564 56.811 56.287 -0.067 0.000 0.966 149 K CB 0.123 32.535 32.500 -0.146 0.000 0.754 149 K HN 0.121 nan 8.250 nan 0.000 0.466 150 c N 0.708 119.322 118.600 0.024 0.000 2.631 150 c HA 0.006 4.577 4.570 0.000 0.000 0.283 150 c C 2.062 176.297 174.090 0.241 0.000 1.295 150 c CA 0.442 56.882 56.329 0.184 0.000 1.697 150 c CB -0.419 42.211 42.510 0.199 0.000 2.128 150 c HN 0.516 nan 8.230 nan 0.000 0.503 151 E N 0.698 120.956 120.200 0.097 0.000 2.253 151 E HA -0.260 4.090 4.350 0.000 0.000 0.202 151 E C 2.051 178.734 176.600 0.139 0.000 1.014 151 E CA 1.391 57.845 56.400 0.090 0.000 0.823 151 E CB -0.183 29.513 29.700 -0.006 0.000 0.736 151 E HN 0.695 nan 8.360 nan 0.000 0.478 152 A N 0.785 123.664 122.820 0.098 0.000 1.970 152 A HA 0.121 4.441 4.320 0.000 0.000 0.216 152 A C 2.266 179.896 177.584 0.076 0.000 1.170 152 A CA 1.116 53.196 52.037 0.071 0.000 0.645 152 A CB -0.111 18.911 19.000 0.038 0.000 0.816 152 A HN 0.273 nan 8.150 nan 0.000 0.447 153 A N -1.178 121.693 122.820 0.085 0.000 1.930 153 A HA 0.158 4.478 4.320 0.000 0.000 0.215 153 A C 1.828 179.378 177.584 -0.056 0.000 1.176 153 A CA 1.035 53.066 52.037 -0.011 0.000 0.632 153 A CB -0.622 18.332 19.000 -0.076 0.000 0.819 153 A HN 0.427 nan 8.150 nan 0.000 0.445 154 F N 0.162 120.127 119.950 0.025 0.000 2.325 154 F HA 0.016 4.543 4.527 0.000 0.000 0.299 154 F C 2.201 178.005 175.800 0.007 0.000 1.090 154 F CA 1.231 59.244 58.000 0.021 0.000 1.392 154 F CB 0.075 39.166 39.000 0.151 0.000 1.053 154 F HN 0.075 nan 8.300 nan 0.000 0.521 155 K N -0.066 120.455 120.400 0.201 0.000 2.365 155 K HA -0.136 4.184 4.320 0.000 0.000 0.199 155 K C 1.418 178.051 176.600 0.057 0.000 1.045 155 K CA 0.668 57.025 56.287 0.115 0.000 0.962 155 K CB -0.213 32.342 32.500 0.091 0.000 0.759 155 K HN 0.166 nan 8.250 nan 0.000 0.469 156 N N 1.187 119.904 118.700 0.028 0.000 2.416 156 N HA -0.037 4.703 4.740 0.000 0.000 0.177 156 N C 1.182 176.676 175.510 -0.027 0.000 1.036 156 N CA 0.442 53.490 53.050 -0.003 0.000 0.901 156 N CB 0.278 38.754 38.487 -0.018 0.000 0.976 156 N HN 0.231 nan 8.380 nan 0.000 0.444 157 I N -3.915 116.623 120.570 -0.054 0.000 3.856 157 I HA 0.362 4.532 4.170 0.000 0.000 0.330 157 I C -0.693 175.395 176.117 -0.048 0.000 1.546 157 I CA -0.362 60.883 61.300 -0.092 0.000 1.132 157 I CB -0.151 37.707 38.000 -0.237 0.000 1.157 157 I HN -0.162 nan 8.210 nan 0.000 0.440 158 N N 1.160 119.865 118.700 0.007 0.000 2.727 158 N HA -0.130 4.610 4.740 0.000 0.000 0.249 158 N C -0.233 175.312 175.510 0.058 0.000 1.048 158 N CA 0.755 53.827 53.050 0.037 0.000 0.714 158 N CB -1.562 36.943 38.487 0.029 0.000 0.959 158 N HN 0.369 nan 8.380 nan 0.000 0.544 159 V N 0.471 120.442 119.914 0.095 0.000 2.461 159 V HA 0.096 4.216 4.120 0.000 0.000 0.275 159 V C 0.923 177.072 176.094 0.091 0.000 1.047 159 V CA -0.715 61.648 62.300 0.105 0.000 0.955 159 V CB 1.677 33.627 31.823 0.211 0.000 0.988 159 V HN 0.100 nan 8.190 nan 0.000 0.471 160 D N 4.194 124.618 120.400 0.040 0.000 2.385 160 D HA 0.002 4.642 4.640 0.000 0.000 0.260 160 D C 1.582 177.913 176.300 0.052 0.000 1.326 160 D CA 0.330 54.355 54.000 0.041 0.000 1.023 160 D CB 0.917 41.728 40.800 0.019 0.000 1.083 160 D HN 0.747 nan 8.370 nan 0.000 0.517 161 T N 0.761 115.391 114.554 0.126 0.000 2.714 161 T HA -0.318 4.032 4.350 0.000 0.000 0.268 161 T C 1.922 176.761 174.700 0.231 0.000 1.036 161 T CA 2.025 64.263 62.100 0.231 0.000 1.148 161 T CB -0.737 68.220 68.868 0.147 0.000 0.856 161 T HN 0.580 nan 8.240 nan 0.000 0.462 162 T N 0.123 114.746 114.554 0.116 0.000 2.996 162 T HA -0.102 4.248 4.350 0.000 0.000 0.271 162 T C 1.866 176.610 174.700 0.073 0.000 1.126 162 T CA 0.913 63.066 62.100 0.087 0.000 1.103 162 T CB -0.430 68.468 68.868 0.050 0.000 0.870 162 T HN 0.402 nan 8.240 nan 0.000 0.528 163 R N -0.915 119.603 120.500 0.031 0.000 2.193 163 R HA 0.264 4.604 4.340 0.000 0.000 0.213 163 R C 0.079 176.319 176.300 -0.099 0.000 1.055 163 R CA 0.109 56.161 56.100 -0.081 0.000 0.995 163 R CB -0.100 30.079 30.300 -0.201 0.000 0.893 163 R HN 0.424 nan 8.270 nan 0.000 0.459 164 F N -0.581 119.324 119.950 -0.074 0.000 2.435 164 F HA 0.171 4.699 4.527 0.000 0.000 0.316 164 F C 0.403 176.177 175.800 -0.043 0.000 1.220 164 F CA -0.157 57.801 58.000 -0.070 0.000 1.241 164 F CB 0.723 39.682 39.000 -0.069 0.000 1.234 164 F HN -0.356 nan 8.300 nan 0.000 0.569 165 V N 2.120 122.150 119.914 0.193 0.000 2.559 165 V HA 0.140 4.260 4.120 0.000 0.000 0.289 165 V C -0.538 175.554 176.094 -0.004 0.000 1.036 165 V CA -1.331 61.010 62.300 0.069 0.000 0.887 165 V CB 1.556 33.405 31.823 0.043 0.000 1.022 165 V HN 0.586 nan 8.190 nan 0.000 0.442 166 K N 3.120 123.456 120.400 -0.108 0.000 2.504 166 K HA 0.105 4.425 4.320 0.000 0.000 0.278 166 K C 0.721 177.211 176.600 -0.183 0.000 1.025 166 K CA 0.351 56.451 56.287 -0.312 0.000 1.093 166 K CB 0.375 32.647 32.500 -0.379 0.000 0.873 166 K HN 0.820 nan 8.250 nan 0.000 0.483 167 T N -1.244 113.208 114.554 -0.169 0.000 2.810 167 T HA 0.221 4.572 4.350 0.000 0.000 0.277 167 T C 0.189 174.835 174.700 -0.090 0.000 0.973 167 T CA -1.008 61.050 62.100 -0.070 0.000 0.949 167 T CB 1.151 70.022 68.868 0.005 0.000 1.075 167 T HN 0.204 nan 8.240 nan 0.000 0.537 168 V N 2.275 122.159 119.914 -0.050 0.000 2.318 168 V HA 0.313 4.433 4.120 0.000 0.000 0.271 168 V C -0.607 175.490 176.094 0.005 0.000 1.030 168 V CA -0.426 61.849 62.300 -0.041 0.000 0.844 168 V CB 0.744 32.538 31.823 -0.049 0.000 1.015 168 V HN 0.713 nan 8.190 nan 0.000 0.460 169 Q N 3.191 123.002 119.800 0.018 0.000 2.306 169 Q HA 0.874 5.214 4.340 0.000 0.000 0.265 169 Q C 0.231 176.237 176.000 0.009 0.000 1.022 169 Q CA -0.192 55.663 55.803 0.085 0.000 0.853 169 Q CB 2.375 31.181 28.738 0.113 0.000 1.327 169 Q HN 0.917 nan 8.270 nan 0.000 0.449 170 G N -0.435 108.344 108.800 -0.034 0.000 2.323 170 G HA2 0.141 4.101 3.960 0.000 0.000 0.291 170 G HA3 0.141 4.101 3.960 0.000 0.000 0.291 170 G C 0.178 174.934 174.900 -0.239 0.000 1.278 170 G CA 0.023 45.058 45.100 -0.108 0.000 0.860 170 G HN 0.422 nan 8.290 nan 0.000 0.504 171 S N -0.156 115.449 115.700 -0.157 0.000 2.402 171 S HA -0.101 4.369 4.470 0.000 0.000 0.229 171 S C 2.440 176.925 174.600 -0.191 0.000 1.021 171 S CA 2.188 60.298 58.200 -0.151 0.000 0.974 171 S CB -0.591 62.558 63.200 -0.086 0.000 0.800 171 S HN 1.093 nan 8.310 nan 0.000 0.484 172 S N 1.621 117.215 115.700 -0.176 0.000 2.359 172 S HA -0.126 4.344 4.470 0.000 0.000 0.222 172 S C 1.300 175.773 174.600 -0.212 0.000 1.038 172 S CA 0.727 58.834 58.200 -0.155 0.000 1.051 172 S CB -1.479 61.648 63.200 -0.122 0.000 0.944 172 S HN 0.621 nan 8.310 nan 0.000 0.433 173 c N 5.026 123.426 118.600 -0.333 0.000 2.211 173 c HA 0.054 4.624 4.570 0.000 0.000 0.393 173 c C -1.039 172.786 174.090 -0.442 0.000 1.531 173 c CA -0.787 55.262 56.329 -0.467 0.000 1.465 173 c CB -0.519 41.418 42.510 -0.955 0.000 2.534 173 c HN 0.473 nan 8.230 nan 0.000 0.592 174 P HA 0.015 nan 4.420 nan 0.000 0.243 174 P C 0.787 178.120 177.300 0.056 0.000 1.668 174 P CA 0.418 63.472 63.100 -0.075 0.000 0.898 174 P CB -0.259 31.428 31.700 -0.022 0.000 1.637 175 Y N 1.353 121.679 120.300 0.043 0.000 2.003 175 Y HA -0.330 4.220 4.550 0.000 0.000 0.261 175 Y C 2.274 178.201 175.900 0.045 0.000 1.211 175 Y CA 1.087 59.229 58.100 0.070 0.000 1.098 175 Y CB -1.142 37.379 38.460 0.102 0.000 0.925 175 Y HN 0.144 nan 8.280 nan 0.000 0.498 176 D N -0.520 120.007 120.400 0.211 0.000 2.203 176 D HA -0.173 4.468 4.640 0.000 0.000 0.199 176 D C 1.851 178.201 176.300 0.082 0.000 0.997 176 D CA 2.116 56.186 54.000 0.117 0.000 0.863 176 D CB -0.370 40.475 40.800 0.074 0.000 0.928 176 D HN 0.475 nan 8.370 nan 0.000 0.458 177 T N 1.162 115.761 114.554 0.075 0.000 2.851 177 T HA -0.110 4.240 4.350 0.000 0.000 0.262 177 T C 2.070 176.806 174.700 0.060 0.000 1.043 177 T CA 0.728 62.860 62.100 0.053 0.000 1.140 177 T CB -0.131 68.759 68.868 0.036 0.000 0.872 177 T HN 0.238 nan 8.240 nan 0.000 0.446 178 Q N 1.345 121.197 119.800 0.087 0.000 2.061 178 Q HA -0.072 4.268 4.340 0.000 0.000 0.204 178 Q C 2.099 178.133 176.000 0.056 0.000 0.984 178 Q CA 1.115 56.966 55.803 0.080 0.000 0.846 178 Q CB -0.326 28.484 28.738 0.119 0.000 0.902 178 Q HN 0.460 nan 8.270 nan 0.000 0.421 179 K N 0.370 120.806 120.400 0.061 0.000 2.520 179 K HA -0.132 4.189 4.320 0.000 0.000 0.197 179 K C 1.729 178.345 176.600 0.027 0.000 1.044 179 K CA 1.462 57.769 56.287 0.034 0.000 0.938 179 K CB -0.193 32.329 32.500 0.037 0.000 0.767 179 K HN 0.395 nan 8.250 nan 0.000 0.481 180 T N -3.701 110.871 114.554 0.031 0.000 3.010 180 T HA 0.267 4.617 4.350 0.000 0.000 0.257 180 T C 0.433 175.147 174.700 0.022 0.000 1.020 180 T CA -0.398 61.716 62.100 0.024 0.000 0.938 180 T CB 0.344 69.226 68.868 0.023 0.000 1.049 180 T HN -0.073 nan 8.240 nan 0.000 0.522 181 V N 0.000 119.930 119.914 0.027 0.000 2.409 181 V HA 0.000 4.120 4.120 0.000 0.000 0.244 181 V CA 0.000 62.316 62.300 0.027 0.000 1.235 181 V CB 0.000 31.836 31.823 0.022 0.000 1.184 181 V HN 0.000 nan 8.190 nan 0.000 0.556