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 7gss_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.107 177.300 -0.322 0.000 1.155 1 P CA 0.000 62.680 63.100 -0.700 0.000 0.800 1 P CB 0.000 31.188 31.700 -0.854 0.000 0.726 2 P HA 0.257 nan 4.420 nan 0.000 0.271 2 P C -1.120 175.993 177.300 -0.311 0.000 1.218 2 P CA 0.165 63.086 63.100 -0.297 0.000 0.780 2 P CB 0.426 32.041 31.700 -0.142 0.000 0.901 3 Y N -0.101 120.165 120.300 -0.057 0.000 2.334 3 Y HA 0.457 5.007 4.550 -0.000 0.000 0.328 3 Y C 0.905 176.711 175.900 -0.157 0.000 1.130 3 Y CA -0.279 57.701 58.100 -0.201 0.000 1.163 3 Y CB 1.504 39.974 38.460 0.015 0.000 1.207 3 Y HN 0.234 nan 8.280 nan 0.000 0.471 4 T N 2.492 116.904 114.554 -0.236 0.000 2.921 4 T HA 0.473 4.823 4.350 -0.000 0.000 0.297 4 T C -1.197 173.438 174.700 -0.109 0.000 1.013 4 T CA -0.678 61.374 62.100 -0.079 0.000 0.990 4 T CB 1.339 70.145 68.868 -0.103 0.000 1.023 4 T HN 0.275 nan 8.240 nan 0.000 0.447 5 V N 3.765 123.774 119.914 0.158 0.000 2.334 5 V HA 0.390 4.510 4.120 -0.000 0.000 0.281 5 V C -0.168 176.020 176.094 0.156 0.000 1.016 5 V CA -0.697 61.732 62.300 0.216 0.000 0.832 5 V CB 1.484 33.478 31.823 0.285 0.000 0.999 5 V HN 0.758 nan 8.190 nan 0.000 0.439 6 V N 6.602 126.577 119.914 0.100 0.000 2.333 6 V HA 0.544 4.664 4.120 -0.000 0.000 0.274 6 V C -0.608 175.548 176.094 0.103 0.000 1.028 6 V CA -0.382 61.961 62.300 0.070 0.000 0.851 6 V CB 0.685 32.526 31.823 0.031 0.000 1.000 6 V HN 0.761 nan 8.190 nan 0.000 0.456 7 Y N 4.450 124.672 120.300 -0.130 0.000 2.725 7 Y HA 0.621 5.171 4.550 -0.000 0.000 0.333 7 Y C -0.754 174.987 175.900 -0.264 0.000 1.242 7 Y CA -2.050 55.909 58.100 -0.235 0.000 1.059 7 Y CB 1.480 39.918 38.460 -0.037 0.000 1.306 7 Y HN 0.463 nan 8.280 nan 0.000 0.454 8 F N 3.808 123.393 119.950 -0.608 0.000 2.403 8 F HA 0.362 4.889 4.527 -0.000 0.000 0.320 8 F C -1.593 174.014 175.800 -0.322 0.000 1.176 8 F CA -1.744 55.962 58.000 -0.491 0.000 1.206 8 F CB 0.114 38.726 39.000 -0.646 0.000 1.235 8 F HN 0.201 nan 8.300 nan 0.000 0.565 9 P HA 0.100 nan 4.420 nan 0.000 0.226 9 P C -0.963 176.343 177.300 0.009 0.000 1.783 9 P CA 0.368 63.487 63.100 0.032 0.000 0.980 9 P CB -0.314 31.404 31.700 0.031 0.000 1.967 10 V N -1.477 118.444 119.914 0.013 0.000 3.159 10 V HA 0.473 4.593 4.120 -0.000 0.000 0.308 10 V C 1.278 177.486 176.094 0.191 0.000 1.190 10 V CA -1.182 61.141 62.300 0.038 0.000 1.037 10 V CB 2.386 34.198 31.823 -0.018 0.000 1.060 10 V HN -0.061 nan 8.190 nan 0.000 0.437 11 R N 1.259 121.843 120.500 0.139 0.000 2.052 11 R HA 0.287 4.626 4.340 -0.000 0.000 0.226 11 R C 1.818 178.295 176.300 0.295 0.000 1.145 11 R CA 1.222 57.427 56.100 0.175 0.000 0.952 11 R CB -0.802 29.503 30.300 0.008 0.000 0.847 11 R HN 1.340 nan 8.270 nan 0.000 0.431 12 G N 1.587 110.542 108.800 0.258 0.000 2.672 12 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.356 12 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.356 12 G C 0.610 175.639 174.900 0.216 0.000 1.312 12 G CA 1.081 46.360 45.100 0.298 0.000 0.980 12 G HN 0.396 nan 8.290 nan 0.000 0.540 13 R N -0.742 119.881 120.500 0.206 0.000 2.319 13 R HA 0.228 4.568 4.340 -0.000 0.000 0.204 13 R C 1.772 177.960 176.300 -0.187 0.000 0.954 13 R CA 0.597 56.703 56.100 0.010 0.000 1.066 13 R CB -0.333 29.981 30.300 0.024 0.000 0.991 13 R HN 0.383 nan 8.270 nan 0.000 0.486 14 C N -1.160 118.001 119.300 -0.231 0.000 3.065 14 C HA 0.296 4.755 4.460 -0.000 0.000 0.285 14 C C 2.459 177.414 174.990 -0.058 0.000 1.257 14 C CA -0.139 58.712 59.018 -0.278 0.000 1.691 14 C CB 0.167 27.643 27.740 -0.440 0.000 2.089 14 C HN 0.554 nan 8.230 nan 0.000 0.630 15 A N 1.397 124.261 122.820 0.073 0.000 1.892 15 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 15 A C 2.344 180.002 177.584 0.124 0.000 1.188 15 A CA 2.364 54.522 52.037 0.202 0.000 0.631 15 A CB -0.911 18.235 19.000 0.244 0.000 0.822 15 A HN 0.562 nan 8.150 nan 0.000 0.447 16 A N 0.079 122.920 122.820 0.034 0.000 1.873 16 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 16 A C 2.135 179.614 177.584 -0.175 0.000 1.186 16 A CA 1.704 53.738 52.037 -0.005 0.000 0.616 16 A CB -0.822 18.191 19.000 0.022 0.000 0.823 16 A HN 1.129 nan 8.150 nan 0.000 0.442 17 L N -1.956 119.111 121.223 -0.261 0.000 2.201 17 L HA 0.026 4.365 4.340 -0.000 0.000 0.212 17 L C 2.089 178.596 176.870 -0.605 0.000 1.105 17 L CA 1.850 56.419 54.840 -0.451 0.000 0.775 17 L CB -0.538 41.225 42.059 -0.493 0.000 0.913 17 L HN 0.181 nan 8.230 nan 0.000 0.440 18 R N -0.345 119.871 120.500 -0.474 0.000 2.073 18 R HA 0.095 4.435 4.340 -0.000 0.000 0.229 18 R C 2.270 178.081 176.300 -0.815 0.000 1.120 18 R CA 1.733 57.453 56.100 -0.633 0.000 0.967 18 R CB -0.400 29.851 30.300 -0.083 0.000 0.862 18 R HN 0.407 nan 8.270 nan 0.000 0.436 19 M N 0.511 119.809 119.600 -0.504 0.000 2.117 19 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 19 M C 2.347 178.242 176.300 -0.676 0.000 1.065 19 M CA 1.477 56.512 55.300 -0.441 0.000 1.114 19 M CB -0.310 32.273 32.600 -0.029 0.000 1.361 19 M HN 0.223 nan 8.290 nan 0.000 0.408 20 L N 0.441 121.053 121.223 -1.018 0.000 1.989 20 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 20 L C 2.304 178.686 176.870 -0.814 0.000 1.071 20 L CA 1.271 55.247 54.840 -1.441 0.000 0.749 20 L CB -0.251 41.103 42.059 -1.175 0.000 0.890 20 L HN 0.203 nan 8.230 nan 0.000 0.431 21 L N 0.230 120.977 121.223 -0.792 0.000 1.990 21 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 21 L C 2.891 179.549 176.870 -0.352 0.000 1.072 21 L CA 2.185 56.623 54.840 -0.669 0.000 0.755 21 L CB -1.913 39.406 42.059 -1.233 0.000 0.889 21 L HN 0.411 nan 8.230 nan 0.000 0.432 22 A N -0.712 121.861 122.820 -0.410 0.000 1.865 22 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 22 A C 2.190 179.729 177.584 -0.076 0.000 1.191 22 A CA 2.087 54.049 52.037 -0.125 0.000 0.623 22 A CB -0.932 17.812 19.000 -0.426 0.000 0.826 22 A HN 0.447 nan 8.150 nan 0.000 0.444 23 D N -1.104 119.214 120.400 -0.138 0.000 2.178 23 D HA -0.106 4.533 4.640 -0.000 0.000 0.201 23 D C 1.714 178.013 176.300 -0.002 0.000 0.980 23 D CA 0.964 54.959 54.000 -0.009 0.000 0.842 23 D CB -0.014 40.857 40.800 0.119 0.000 0.948 23 D HN 0.319 nan 8.370 nan 0.000 0.472 24 Q N -0.633 119.126 119.800 -0.067 0.000 2.365 24 Q HA 0.202 4.542 4.340 -0.000 0.000 0.203 24 Q C 1.244 177.251 176.000 0.011 0.000 0.929 24 Q CA 0.647 56.432 55.803 -0.031 0.000 0.948 24 Q CB 0.466 29.156 28.738 -0.079 0.000 1.043 24 Q HN 0.372 nan 8.270 nan 0.000 0.505 25 G N 1.262 110.081 108.800 0.032 0.000 2.160 25 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.251 25 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.251 25 G C 0.063 175.027 174.900 0.107 0.000 1.008 25 G CA 0.069 45.210 45.100 0.068 0.000 0.724 25 G HN 0.207 nan 8.290 nan 0.000 0.514 26 Q N 0.038 119.921 119.800 0.138 0.000 2.260 26 Q HA 0.640 4.980 4.340 -0.000 0.000 0.242 26 Q C 0.187 176.420 176.000 0.389 0.000 0.932 26 Q CA -0.070 55.879 55.803 0.242 0.000 0.891 26 Q CB 1.563 30.430 28.738 0.215 0.000 1.222 26 Q HN 0.282 nan 8.270 nan 0.000 0.453 27 S N 1.283 117.214 115.700 0.386 0.000 2.501 27 S HA 0.756 5.225 4.470 -0.000 0.000 0.301 27 S C -0.872 174.046 174.600 0.530 0.000 1.096 27 S CA -0.796 57.596 58.200 0.321 0.000 1.063 27 S CB 0.794 64.069 63.200 0.126 0.000 1.042 27 S HN 0.594 nan 8.310 nan 0.000 0.494 28 W N 1.390 122.758 121.300 0.112 0.000 3.066 28 W HA 0.772 5.432 4.660 -0.000 0.000 0.330 28 W C -1.552 175.008 176.519 0.068 0.000 1.253 28 W CA -1.054 56.367 57.345 0.126 0.000 1.187 28 W CB 0.631 30.189 29.460 0.164 0.000 1.434 28 W HN 0.475 nan 8.180 nan 0.000 0.572 29 K N 1.414 121.925 120.400 0.184 0.000 2.164 29 K HA 0.381 4.701 4.320 -0.000 0.000 0.258 29 K C -0.777 175.919 176.600 0.159 0.000 0.951 29 K CA -0.204 56.108 56.287 0.042 0.000 0.844 29 K CB 1.450 33.972 32.500 0.037 0.000 1.099 29 K HN 0.398 nan 8.250 nan 0.000 0.435 30 E N 2.912 123.158 120.200 0.076 0.000 2.092 30 E HA 0.116 4.466 4.350 -0.000 0.000 0.271 30 E C -1.065 175.594 176.600 0.098 0.000 0.919 30 E CA -0.554 55.940 56.400 0.157 0.000 0.760 30 E CB 1.672 31.459 29.700 0.146 0.000 1.106 30 E HN 0.476 nan 8.360 nan 0.000 0.408 31 E N 2.311 122.571 120.200 0.101 0.000 2.014 31 E HA 0.188 4.538 4.350 -0.000 0.000 0.275 31 E C -0.974 175.661 176.600 0.058 0.000 0.997 31 E CA -0.485 55.951 56.400 0.061 0.000 0.804 31 E CB 0.695 30.422 29.700 0.044 0.000 1.090 31 E HN 0.106 nan 8.360 nan 0.000 0.401 32 V N 5.033 124.977 119.914 0.050 0.000 2.455 32 V HA 0.166 4.286 4.120 -0.000 0.000 0.273 32 V C -0.055 176.045 176.094 0.010 0.000 1.045 32 V CA -0.639 61.683 62.300 0.037 0.000 0.976 32 V CB 1.272 33.124 31.823 0.048 0.000 0.993 32 V HN 0.395 nan 8.190 nan 0.000 0.475 33 V N 5.338 125.223 119.914 -0.049 0.000 2.333 33 V HA 0.319 4.439 4.120 -0.000 0.000 0.274 33 V C 0.718 176.849 176.094 0.061 0.000 1.028 33 V CA -0.457 61.815 62.300 -0.047 0.000 0.851 33 V CB 1.373 33.038 31.823 -0.264 0.000 1.000 33 V HN 1.044 nan 8.190 nan 0.000 0.456 34 T N 1.950 116.570 114.554 0.110 0.000 2.788 34 T HA 0.332 4.682 4.350 -0.000 0.000 0.287 34 T C 1.365 176.194 174.700 0.216 0.000 1.007 34 T CA -0.458 61.724 62.100 0.137 0.000 1.005 34 T CB 1.478 70.403 68.868 0.095 0.000 1.012 34 T HN 0.186 nan 8.240 nan 0.000 0.530 35 V N 1.310 121.331 119.914 0.179 0.000 2.287 35 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 35 V C 2.741 178.964 176.094 0.215 0.000 1.053 35 V CA 2.095 64.516 62.300 0.201 0.000 1.027 35 V CB -1.305 30.578 31.823 0.101 0.000 0.646 35 V HN 0.866 nan 8.190 nan 0.000 0.447 36 E N 0.777 121.063 120.200 0.143 0.000 2.097 36 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 36 E C 2.290 178.970 176.600 0.133 0.000 1.000 36 E CA 2.097 58.566 56.400 0.114 0.000 0.804 36 E CB -0.795 28.951 29.700 0.077 0.000 0.740 36 E HN 0.674 nan 8.360 nan 0.000 0.454 37 T N -0.197 114.455 114.554 0.163 0.000 2.821 37 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 37 T C 1.347 176.187 174.700 0.233 0.000 1.046 37 T CA 0.932 63.131 62.100 0.164 0.000 1.139 37 T CB -0.314 68.649 68.868 0.158 0.000 0.871 37 T HN 0.384 nan 8.240 nan 0.000 0.454 38 W N 1.996 123.356 121.300 0.100 0.000 2.409 38 W HA -0.066 4.594 4.660 -0.000 0.000 0.299 38 W C 1.955 178.531 176.519 0.094 0.000 1.203 38 W CA 0.662 58.087 57.345 0.134 0.000 1.298 38 W CB -0.019 29.619 29.460 0.297 0.000 1.127 38 W HN 0.296 nan 8.180 nan 0.000 0.528 39 Q N 0.023 119.933 119.800 0.184 0.000 2.291 39 Q HA -0.210 4.130 4.340 -0.000 0.000 0.205 39 Q C 1.815 177.803 176.000 -0.020 0.000 0.970 39 Q CA 1.001 56.837 55.803 0.054 0.000 0.876 39 Q CB -0.492 28.298 28.738 0.087 0.000 0.935 39 Q HN 0.395 nan 8.270 nan 0.000 0.455 40 E N 0.209 120.404 120.200 -0.008 0.000 2.208 40 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 40 E C 1.222 177.772 176.600 -0.084 0.000 0.988 40 E CA 1.147 57.530 56.400 -0.028 0.000 0.828 40 E CB 0.136 29.836 29.700 0.001 0.000 0.763 40 E HN 0.475 nan 8.360 nan 0.000 0.478 41 G N 0.303 109.004 108.800 -0.164 0.000 2.284 41 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.230 41 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.230 41 G C 1.311 176.087 174.900 -0.207 0.000 1.021 41 G CA 1.300 46.261 45.100 -0.232 0.000 0.619 41 G HN 0.491 nan 8.290 nan 0.000 0.510 42 S N 0.582 116.210 115.700 -0.121 0.000 2.359 42 S HA -0.063 4.407 4.470 -0.000 0.000 0.222 42 S C 2.292 176.843 174.600 -0.082 0.000 1.038 42 S CA 2.113 60.265 58.200 -0.080 0.000 1.051 42 S CB -0.435 62.745 63.200 -0.034 0.000 0.944 42 S HN 1.189 nan 8.310 nan 0.000 0.433 43 L N 2.066 123.254 121.223 -0.058 0.000 1.994 43 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 43 L C 2.636 179.461 176.870 -0.075 0.000 1.071 43 L CA 2.264 57.116 54.840 0.019 0.000 0.745 43 L CB -1.022 41.145 42.059 0.180 0.000 0.892 43 L HN 0.440 nan 8.230 nan 0.000 0.431 44 K N -0.719 119.392 120.400 -0.481 0.000 2.034 44 K HA -0.250 4.070 4.320 -0.000 0.000 0.214 44 K C 1.970 178.411 176.600 -0.265 0.000 1.051 44 K CA 1.782 57.638 56.287 -0.718 0.000 0.931 44 K CB -0.383 31.364 32.500 -1.255 0.000 0.715 44 K HN 0.465 nan 8.250 nan 0.000 0.446 45 A N 0.688 123.371 122.820 -0.228 0.000 1.978 45 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 45 A C 2.044 179.572 177.584 -0.093 0.000 1.170 45 A CA 2.273 54.228 52.037 -0.136 0.000 0.636 45 A CB -0.642 18.289 19.000 -0.115 0.000 0.810 45 A HN 0.600 nan 8.150 nan 0.000 0.448 46 S N -1.829 113.835 115.700 -0.060 0.000 2.527 46 S HA 0.031 4.501 4.470 -0.000 0.000 0.222 46 S C 0.670 175.249 174.600 -0.034 0.000 0.985 46 S CA 0.239 58.426 58.200 -0.022 0.000 0.921 46 S CB -1.047 62.170 63.200 0.028 0.000 0.772 46 S HN 0.445 nan 8.310 nan 0.000 0.529 47 C N 2.575 121.846 119.300 -0.049 0.000 2.585 47 C HA 0.374 4.833 4.460 -0.000 0.000 0.406 47 C C 1.896 176.588 174.990 -0.497 0.000 1.312 47 C CA -0.752 58.125 59.018 -0.234 0.000 1.924 47 C CB 0.005 27.790 27.740 0.075 0.000 2.578 47 C HN 0.627 nan 8.230 nan 0.000 0.580 48 L N 3.393 123.988 121.223 -1.046 0.000 1.997 48 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 48 L C 1.366 177.843 176.870 -0.655 0.000 1.074 48 L CA 2.351 56.682 54.840 -0.849 0.000 0.763 48 L CB -0.544 40.863 42.059 -1.086 0.000 0.890 48 L HN 0.791 nan 8.230 nan 0.000 0.434 49 Y N -0.315 119.836 120.300 -0.249 0.000 2.607 49 Y HA 0.463 5.013 4.550 -0.000 0.000 0.266 49 Y C 1.622 177.517 175.900 -0.008 0.000 1.178 49 Y CA -0.174 57.879 58.100 -0.079 0.000 1.226 49 Y CB -0.214 38.232 38.460 -0.022 0.000 1.144 49 Y HN 0.274 nan 8.280 nan 0.000 0.528 50 G N 0.570 109.407 108.800 0.062 0.000 2.203 50 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.263 50 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.263 50 G C -0.007 175.132 174.900 0.398 0.000 1.012 50 G CA 0.344 45.530 45.100 0.143 0.000 0.749 50 G HN 0.444 nan 8.290 nan 0.000 0.512 51 Q N -1.492 118.556 119.800 0.412 0.000 2.495 51 Q HA 0.798 5.138 4.340 -0.000 0.000 0.287 51 Q C -0.094 176.141 176.000 0.391 0.000 1.078 51 Q CA -1.020 55.063 55.803 0.467 0.000 0.793 51 Q CB 1.945 30.876 28.738 0.323 0.000 1.459 51 Q HN 0.228 nan 8.270 nan 0.000 0.422 52 L N 1.648 123.007 121.223 0.227 0.000 2.332 52 L HA 0.624 4.964 4.340 -0.000 0.000 0.269 52 L C -2.105 174.937 176.870 0.288 0.000 1.016 52 L CA -2.144 52.803 54.840 0.179 0.000 0.809 52 L CB 1.273 43.220 42.059 -0.186 0.000 1.280 52 L HN 0.449 nan 8.230 nan 0.000 0.447 53 P HA 0.085 nan 4.420 nan 0.000 0.272 53 P C -1.461 175.894 177.300 0.092 0.000 1.223 53 P CA -0.307 62.817 63.100 0.040 0.000 0.784 53 P CB 1.149 32.692 31.700 -0.261 0.000 0.923 54 K N 2.188 122.613 120.400 0.043 0.000 2.292 54 K HA 0.474 4.794 4.320 -0.000 0.000 0.257 54 K C -1.791 174.780 176.600 -0.049 0.000 0.940 54 K CA -0.703 55.503 56.287 -0.136 0.000 0.811 54 K CB 0.959 33.417 32.500 -0.069 0.000 1.120 54 K HN 0.302 nan 8.250 nan 0.000 0.428 55 F N 2.546 122.307 119.950 -0.315 0.000 2.520 55 F HA 0.365 4.891 4.527 -0.000 0.000 0.322 55 F C -0.920 174.778 175.800 -0.170 0.000 1.103 55 F CA -0.424 57.459 58.000 -0.194 0.000 0.926 55 F CB 2.243 41.130 39.000 -0.188 0.000 1.154 55 F HN 0.539 nan 8.300 nan 0.000 0.453 56 Q N 3.469 122.890 119.800 -0.631 0.000 2.333 56 Q HA 0.307 4.647 4.340 -0.000 0.000 0.267 56 Q C -1.829 173.842 176.000 -0.549 0.000 1.012 56 Q CA -0.672 54.874 55.803 -0.428 0.000 0.824 56 Q CB 1.679 30.258 28.738 -0.265 0.000 1.290 56 Q HN 0.529 nan 8.270 nan 0.000 0.449 57 D N 2.922 123.177 120.400 -0.241 0.000 2.375 57 D HA 0.375 5.015 4.640 -0.000 0.000 0.259 57 D C 0.482 176.743 176.300 -0.066 0.000 1.235 57 D CA 0.701 54.662 54.000 -0.065 0.000 0.924 57 D CB 0.489 41.449 40.800 0.267 0.000 1.143 57 D HN 0.721 nan 8.370 nan 0.000 0.529 58 G N 4.368 113.100 108.800 -0.114 0.000 2.591 58 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.298 58 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.298 58 G C 0.765 175.625 174.900 -0.067 0.000 1.195 58 G CA 0.478 45.527 45.100 -0.084 0.000 0.989 58 G HN 0.492 nan 8.290 nan 0.000 0.551 59 D N 0.571 120.945 120.400 -0.044 0.000 2.349 59 D HA 0.230 4.870 4.640 -0.000 0.000 0.224 59 D C 1.112 177.390 176.300 -0.036 0.000 1.029 59 D CA 0.070 54.048 54.000 -0.036 0.000 0.879 59 D CB 0.094 40.881 40.800 -0.022 0.000 0.906 59 D HN 0.315 nan 8.370 nan 0.000 0.528 60 L N 0.920 122.118 121.223 -0.041 0.000 2.290 60 L HA 0.275 4.615 4.340 -0.000 0.000 0.284 60 L C -0.504 176.317 176.870 -0.081 0.000 1.078 60 L CA 0.159 54.968 54.840 -0.051 0.000 0.815 60 L CB 1.133 43.159 42.059 -0.055 0.000 1.162 60 L HN -0.162 nan 8.230 nan 0.000 0.435 61 T N 6.224 120.731 114.554 -0.077 0.000 2.786 61 T HA 0.551 4.901 4.350 -0.000 0.000 0.283 61 T C -0.178 174.434 174.700 -0.146 0.000 0.992 61 T CA -0.333 61.690 62.100 -0.129 0.000 0.954 61 T CB 1.213 70.028 68.868 -0.089 0.000 0.934 61 T HN 0.383 nan 8.240 nan 0.000 0.440 62 L N 2.871 123.964 121.223 -0.216 0.000 2.301 62 L HA 0.729 5.069 4.340 -0.000 0.000 0.264 62 L C -1.170 175.471 176.870 -0.381 0.000 1.016 62 L CA -1.183 53.561 54.840 -0.160 0.000 0.821 62 L CB 1.713 43.727 42.059 -0.076 0.000 1.346 62 L HN 0.592 nan 8.230 nan 0.000 0.429 63 Y N -0.681 119.664 120.300 0.075 0.000 2.638 63 Y HA 0.493 5.042 4.550 -0.000 0.000 0.339 63 Y C -0.844 175.118 175.900 0.102 0.000 1.084 63 Y CA -0.807 57.361 58.100 0.113 0.000 1.068 63 Y CB 1.701 40.259 38.460 0.163 0.000 1.294 63 Y HN 0.429 nan 8.280 nan 0.000 0.480 64 Q N 0.085 120.038 119.800 0.255 0.000 2.804 64 Q HA -0.127 4.213 4.340 -0.000 0.000 0.164 64 Q C 0.810 176.803 176.000 -0.012 0.000 1.455 64 Q CA 0.592 56.463 55.803 0.113 0.000 0.430 64 Q CB -0.827 27.975 28.738 0.107 0.000 0.615 64 Q HN 1.005 nan 8.270 nan 0.000 0.320 65 S N 1.337 117.009 115.700 -0.048 0.000 2.374 65 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 65 S C 1.153 175.660 174.600 -0.156 0.000 1.037 65 S CA 1.533 59.655 58.200 -0.131 0.000 1.024 65 S CB 0.001 63.133 63.200 -0.113 0.000 0.861 65 S HN 0.647 nan 8.310 nan 0.000 0.456 66 N N 1.135 119.775 118.700 -0.100 0.000 2.396 66 N HA -0.007 4.733 4.740 -0.000 0.000 0.180 66 N C 1.596 176.995 175.510 -0.185 0.000 1.028 66 N CA 1.460 54.440 53.050 -0.118 0.000 0.893 66 N CB -0.675 37.789 38.487 -0.039 0.000 0.967 66 N HN 0.507 nan 8.380 nan 0.000 0.440 67 T N 1.661 116.137 114.554 -0.130 0.000 2.812 67 T HA 0.086 4.436 4.350 -0.000 0.000 0.264 67 T C 2.127 176.714 174.700 -0.189 0.000 1.042 67 T CA 0.471 62.503 62.100 -0.114 0.000 1.140 67 T CB 0.047 68.899 68.868 -0.027 0.000 0.870 67 T HN 0.153 nan 8.240 nan 0.000 0.445 68 I N 0.740 121.150 120.570 -0.267 0.000 2.179 68 I HA -0.121 4.049 4.170 -0.000 0.000 0.242 68 I C 2.246 178.080 176.117 -0.472 0.000 1.088 68 I CA 1.147 62.178 61.300 -0.449 0.000 1.357 68 I CB -0.427 37.175 38.000 -0.664 0.000 1.051 68 I HN 0.178 nan 8.210 nan 0.000 0.409 69 L N 0.289 121.239 121.223 -0.456 0.000 2.046 69 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 69 L C 2.817 179.170 176.870 -0.861 0.000 1.077 69 L CA 1.514 56.040 54.840 -0.524 0.000 0.747 69 L CB -0.510 41.339 42.059 -0.350 0.000 0.896 69 L HN 0.177 nan 8.230 nan 0.000 0.432 70 R N -1.426 118.522 120.500 -0.921 0.000 2.115 70 R HA -0.176 4.164 4.340 -0.000 0.000 0.230 70 R C 2.244 178.325 176.300 -0.366 0.000 1.111 70 R CA 1.194 56.712 56.100 -0.969 0.000 0.976 70 R CB -0.484 29.494 30.300 -0.536 0.000 0.870 70 R HN 0.399 nan 8.270 nan 0.000 0.445 71 H N 0.943 119.819 119.070 -0.324 0.000 2.293 71 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 71 H C 1.709 176.946 175.328 -0.152 0.000 1.082 71 H CA 1.431 57.378 56.048 -0.168 0.000 1.308 71 H CB -0.063 29.610 29.762 -0.148 0.000 1.375 71 H HN -0.041 nan 8.280 nan 0.000 0.495 72 L N 0.328 121.322 121.223 -0.381 0.000 2.131 72 L HA 0.001 4.340 4.340 -0.000 0.000 0.210 72 L C 2.728 179.442 176.870 -0.259 0.000 1.092 72 L CA 1.773 56.377 54.840 -0.393 0.000 0.759 72 L CB -1.428 40.363 42.059 -0.447 0.000 0.903 72 L HN 0.577 nan 8.230 nan 0.000 0.435 73 G N -0.051 108.601 108.800 -0.246 0.000 2.404 73 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.215 73 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.215 73 G C 1.716 176.690 174.900 0.123 0.000 1.174 73 G CA 0.801 45.874 45.100 -0.044 0.000 0.780 73 G HN 0.501 nan 8.290 nan 0.000 0.537 74 R N -0.892 119.705 120.500 0.163 0.000 2.119 74 R HA 0.117 4.456 4.340 -0.000 0.000 0.222 74 R C 2.183 178.500 176.300 0.028 0.000 1.088 74 R CA 1.669 57.881 56.100 0.186 0.000 0.984 74 R CB -0.882 29.517 30.300 0.165 0.000 0.884 74 R HN 0.145 nan 8.270 nan 0.000 0.447 75 T N 0.715 115.221 114.554 -0.081 0.000 2.904 75 T HA 0.077 4.427 4.350 -0.000 0.000 0.267 75 T C 1.054 175.723 174.700 -0.051 0.000 1.059 75 T CA 0.681 62.718 62.100 -0.105 0.000 1.137 75 T CB 0.072 68.778 68.868 -0.270 0.000 0.879 75 T HN 0.043 nan 8.240 nan 0.000 0.467 76 L N 0.347 121.539 121.223 -0.051 0.000 2.607 76 L HA 0.416 4.756 4.340 -0.000 0.000 0.228 76 L C 1.610 178.483 176.870 0.004 0.000 1.123 76 L CA 0.381 55.208 54.840 -0.022 0.000 0.890 76 L CB -0.573 41.455 42.059 -0.051 0.000 1.103 76 L HN 0.389 nan 8.230 nan 0.000 0.468 77 G N 0.644 109.461 108.800 0.028 0.000 2.225 77 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.264 77 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.264 77 G C 0.297 175.230 174.900 0.055 0.000 1.060 77 G CA 0.342 45.469 45.100 0.045 0.000 0.833 77 G HN 0.324 nan 8.290 nan 0.000 0.498 78 L N -0.870 120.410 121.223 0.096 0.000 2.999 78 L HA 0.433 4.773 4.340 -0.000 0.000 0.263 78 L C 0.100 177.085 176.870 0.193 0.000 1.320 78 L CA -0.711 54.181 54.840 0.088 0.000 0.913 78 L CB 0.371 42.484 42.059 0.089 0.000 1.296 78 L HN 0.167 nan 8.230 nan 0.000 0.546 79 Y N 1.200 121.549 120.300 0.081 0.000 2.720 79 Y HA 0.527 5.077 4.550 -0.000 0.000 0.264 79 Y C 0.706 176.630 175.900 0.041 0.000 0.989 79 Y CA -0.586 57.592 58.100 0.131 0.000 1.100 79 Y CB 0.758 39.330 38.460 0.186 0.000 1.196 79 Y HN 0.387 nan 8.280 nan 0.000 0.631 80 G N 1.679 110.584 108.800 0.176 0.000 2.758 80 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.686 80 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.686 80 G C 0.615 175.552 174.900 0.061 0.000 1.389 80 G CA -0.123 45.035 45.100 0.097 0.000 0.845 80 G HN 0.505 nan 8.290 nan 0.000 0.572 81 K N -0.407 120.014 120.400 0.034 0.000 2.356 81 K HA 0.275 4.595 4.320 -0.000 0.000 0.195 81 K C 0.505 177.112 176.600 0.011 0.000 1.037 81 K CA 1.482 57.781 56.287 0.020 0.000 1.014 81 K CB 0.237 32.747 32.500 0.017 0.000 0.815 81 K HN 0.838 nan 8.250 nan 0.000 0.507 82 D N -1.004 119.402 120.400 0.010 0.000 2.759 82 D HA 0.018 4.658 4.640 -0.000 0.000 0.321 82 D C 0.391 176.684 176.300 -0.012 0.000 1.267 82 D CA -0.790 53.208 54.000 -0.004 0.000 0.933 82 D CB 0.598 41.398 40.800 -0.000 0.000 1.431 82 D HN -0.115 nan 8.370 nan 0.000 0.504 83 Q N -0.775 119.013 119.800 -0.021 0.000 2.084 83 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 83 Q C 1.798 177.794 176.000 -0.006 0.000 0.978 83 Q CA 1.747 57.534 55.803 -0.028 0.000 0.844 83 Q CB -0.028 28.695 28.738 -0.027 0.000 0.898 83 Q HN 0.602 nan 8.270 nan 0.000 0.426 84 Q N 0.921 120.723 119.800 0.002 0.000 2.046 84 Q HA -0.223 4.116 4.340 -0.000 0.000 0.200 84 Q C 1.827 177.840 176.000 0.021 0.000 0.975 84 Q CA 1.413 57.222 55.803 0.010 0.000 0.836 84 Q CB 0.075 28.817 28.738 0.007 0.000 0.896 84 Q HN 0.339 nan 8.270 nan 0.000 0.428 85 E N -0.513 119.701 120.200 0.024 0.000 2.110 85 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 85 E C 1.807 178.449 176.600 0.069 0.000 0.988 85 E CA 0.968 57.390 56.400 0.036 0.000 0.804 85 E CB -0.128 29.592 29.700 0.034 0.000 0.745 85 E HN 0.492 nan 8.360 nan 0.000 0.458 86 A N 0.983 123.852 122.820 0.082 0.000 1.908 86 A HA -0.165 4.154 4.320 -0.000 0.000 0.218 86 A C 2.350 180.052 177.584 0.196 0.000 1.181 86 A CA 1.841 53.978 52.037 0.167 0.000 0.627 86 A CB -0.741 18.231 19.000 -0.046 0.000 0.818 86 A HN 0.386 nan 8.150 nan 0.000 0.445 87 A N -0.338 122.540 122.820 0.097 0.000 1.930 87 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 87 A C 2.135 179.763 177.584 0.073 0.000 1.175 87 A CA 1.366 53.455 52.037 0.087 0.000 0.627 87 A CB -0.529 18.499 19.000 0.046 0.000 0.815 87 A HN 0.477 nan 8.150 nan 0.000 0.443 88 L N -0.521 120.731 121.223 0.049 0.000 2.093 88 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 88 L C 2.467 179.339 176.870 0.004 0.000 1.085 88 L CA 0.927 55.779 54.840 0.021 0.000 0.755 88 L CB -0.662 41.403 42.059 0.009 0.000 0.904 88 L HN 0.232 nan 8.230 nan 0.000 0.435 89 V N -0.178 119.739 119.914 0.006 0.000 2.407 89 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 89 V C 2.125 178.153 176.094 -0.109 0.000 1.055 89 V CA 1.810 64.037 62.300 -0.120 0.000 1.049 89 V CB -0.490 31.235 31.823 -0.164 0.000 0.662 89 V HN 0.417 nan 8.190 nan 0.000 0.455 90 D N -0.578 119.868 120.400 0.077 0.000 2.117 90 D HA -0.186 4.453 4.640 -0.000 0.000 0.198 90 D C 2.059 178.405 176.300 0.077 0.000 0.982 90 D CA 1.493 55.577 54.000 0.140 0.000 0.828 90 D CB -0.262 40.658 40.800 0.201 0.000 0.967 90 D HN 0.386 nan 8.370 nan 0.000 0.464 91 M N 0.364 119.994 119.600 0.051 0.000 2.149 91 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 91 M C 1.820 178.140 176.300 0.034 0.000 1.064 91 M CA 1.163 56.482 55.300 0.031 0.000 1.102 91 M CB 0.153 32.759 32.600 0.010 0.000 1.369 91 M HN -0.146 nan 8.290 nan 0.000 0.408 92 V N 0.764 120.693 119.914 0.026 0.000 2.270 92 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 92 V C 2.000 178.155 176.094 0.102 0.000 1.043 92 V CA 2.263 64.611 62.300 0.079 0.000 1.014 92 V CB -1.105 30.724 31.823 0.011 0.000 0.645 92 V HN 0.563 nan 8.190 nan 0.000 0.447 93 N N 0.292 119.001 118.700 0.015 0.000 2.104 93 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 93 N C 1.472 177.040 175.510 0.097 0.000 1.024 93 N CA 1.581 54.659 53.050 0.048 0.000 0.853 93 N CB -0.196 38.354 38.487 0.105 0.000 1.008 93 N HN 0.423 nan 8.380 nan 0.000 0.424 94 D N -0.996 119.461 120.400 0.096 0.000 2.144 94 D HA -0.059 4.581 4.640 -0.000 0.000 0.199 94 D C 1.840 178.200 176.300 0.100 0.000 0.984 94 D CA 1.271 55.323 54.000 0.088 0.000 0.834 94 D CB -0.777 40.064 40.800 0.069 0.000 0.955 94 D HN 0.439 nan 8.370 nan 0.000 0.465 95 G N 0.366 109.244 108.800 0.129 0.000 2.402 95 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 95 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 95 G C 1.843 176.927 174.900 0.307 0.000 1.162 95 G CA 0.609 45.819 45.100 0.183 0.000 0.777 95 G HN 0.230 nan 8.290 nan 0.000 0.539 96 V N 0.979 121.045 119.914 0.253 0.000 2.343 96 V HA -0.165 3.954 4.120 -0.000 0.000 0.247 96 V C 2.677 178.822 176.094 0.085 0.000 1.051 96 V CA 2.311 64.654 62.300 0.073 0.000 1.036 96 V CB -0.276 31.508 31.823 -0.065 0.000 0.654 96 V HN 0.500 nan 8.190 nan 0.000 0.451 97 E N 0.722 120.978 120.200 0.093 0.000 2.077 97 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 97 E C 1.730 178.393 176.600 0.105 0.000 0.989 97 E CA 1.766 58.218 56.400 0.087 0.000 0.800 97 E CB -0.373 29.372 29.700 0.075 0.000 0.746 97 E HN 0.599 nan 8.360 nan 0.000 0.452 98 D N -0.226 120.240 120.400 0.110 0.000 2.097 98 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 98 D C 1.851 178.237 176.300 0.143 0.000 0.989 98 D CA 1.050 55.115 54.000 0.109 0.000 0.827 98 D CB -0.382 40.470 40.800 0.087 0.000 0.966 98 D HN 0.228 nan 8.370 nan 0.000 0.456 99 L N 0.764 122.084 121.223 0.162 0.000 2.093 99 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 99 L C 2.199 179.240 176.870 0.286 0.000 1.085 99 L CA 1.442 56.404 54.840 0.203 0.000 0.755 99 L CB -0.360 41.791 42.059 0.153 0.000 0.904 99 L HN -0.125 nan 8.230 nan 0.000 0.435 100 R N -1.396 119.231 120.500 0.212 0.000 2.096 100 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 100 R C 2.317 178.787 176.300 0.284 0.000 1.127 100 R CA 1.933 58.167 56.100 0.223 0.000 0.968 100 R CB -0.643 29.733 30.300 0.126 0.000 0.861 100 R HN 0.501 nan 8.270 nan 0.000 0.440 101 C N 0.736 120.166 119.300 0.216 0.000 2.425 101 C HA -0.025 4.435 4.460 -0.000 0.000 0.277 101 C C 2.398 177.523 174.990 0.225 0.000 1.280 101 C CA 0.770 59.903 59.018 0.191 0.000 1.744 101 C CB -0.571 27.249 27.740 0.133 0.000 1.989 101 C HN 0.513 nan 8.230 nan 0.000 0.491 102 K N -0.500 120.067 120.400 0.280 0.000 2.057 102 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 102 K C 1.942 178.771 176.600 0.381 0.000 1.050 102 K CA 1.503 57.995 56.287 0.342 0.000 0.935 102 K CB -0.382 32.361 32.500 0.405 0.000 0.715 102 K HN 0.662 nan 8.250 nan 0.000 0.439 103 Y N 1.742 122.208 120.300 0.276 0.000 2.145 103 Y HA -0.187 4.362 4.550 -0.000 0.000 0.286 103 Y C 1.865 177.749 175.900 -0.026 0.000 1.145 103 Y CA 1.388 59.507 58.100 0.031 0.000 1.148 103 Y CB -0.206 38.336 38.460 0.138 0.000 0.981 103 Y HN -0.088 nan 8.280 nan 0.000 0.507 104 I N -0.564 120.164 120.570 0.264 0.000 2.286 104 I HA -0.315 3.854 4.170 -0.000 0.000 0.248 104 I C 2.796 179.015 176.117 0.171 0.000 1.115 104 I CA 1.592 63.030 61.300 0.230 0.000 1.392 104 I CB -0.590 37.597 38.000 0.311 0.000 1.065 104 I HN 0.282 nan 8.210 nan 0.000 0.418 105 S N 0.947 116.719 115.700 0.120 0.000 2.356 105 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 105 S C 2.013 176.621 174.600 0.013 0.000 1.032 105 S CA 1.460 59.716 58.200 0.093 0.000 1.005 105 S CB -0.322 62.940 63.200 0.103 0.000 0.867 105 S HN 0.339 nan 8.310 nan 0.000 0.449 106 L N 2.002 123.158 121.223 -0.112 0.000 1.970 106 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 106 L C 2.119 178.881 176.870 -0.180 0.000 1.071 106 L CA 1.832 56.534 54.840 -0.229 0.000 0.751 106 L CB -0.742 40.968 42.059 -0.581 0.000 0.889 106 L HN 0.306 nan 8.230 nan 0.000 0.432 107 I N -0.880 119.504 120.570 -0.310 0.000 2.151 107 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 107 I C 2.472 178.343 176.117 -0.410 0.000 1.080 107 I CA 1.974 63.042 61.300 -0.387 0.000 1.339 107 I CB -1.412 36.163 38.000 -0.708 0.000 1.039 107 I HN 0.348 nan 8.210 nan 0.000 0.409 108 Y N 0.097 120.338 120.300 -0.098 0.000 2.476 108 Y HA 0.003 4.552 4.550 -0.000 0.000 0.283 108 Y C 2.634 178.513 175.900 -0.036 0.000 1.109 108 Y CA 0.833 58.894 58.100 -0.066 0.000 1.246 108 Y CB -0.565 37.859 38.460 -0.059 0.000 1.068 108 Y HN 0.046 nan 8.280 nan 0.000 0.552 109 T N -0.042 114.576 114.554 0.107 0.000 2.837 109 T HA -0.032 4.318 4.350 -0.000 0.000 0.248 109 T C 0.441 175.163 174.700 0.037 0.000 1.033 109 T CA 1.194 63.334 62.100 0.067 0.000 1.150 109 T CB -0.350 68.554 68.868 0.060 0.000 0.865 109 T HN 0.505 nan 8.240 nan 0.000 0.425 110 N N -0.318 118.393 118.700 0.018 0.000 2.700 110 N HA 0.203 4.943 4.740 -0.000 0.000 0.242 110 N C 0.171 175.667 175.510 -0.023 0.000 1.541 110 N CA -0.442 52.614 53.050 0.008 0.000 0.764 110 N CB -0.217 38.273 38.487 0.004 0.000 1.319 110 N HN 0.089 nan 8.380 nan 0.000 0.518 111 Y N 1.388 121.618 120.300 -0.117 0.000 2.049 111 Y HA -0.218 4.332 4.550 -0.000 0.000 0.277 111 Y C 1.895 177.736 175.900 -0.098 0.000 1.143 111 Y CA 2.001 60.009 58.100 -0.154 0.000 1.115 111 Y CB 0.092 38.434 38.460 -0.196 0.000 0.975 111 Y HN 0.359 nan 8.280 nan 0.000 0.487 112 E N 0.326 120.558 120.200 0.054 0.000 2.033 112 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 112 E C 2.344 178.901 176.600 -0.073 0.000 1.011 112 E CA 1.951 58.354 56.400 0.005 0.000 0.815 112 E CB -0.772 28.968 29.700 0.065 0.000 0.755 112 E HN 0.576 nan 8.360 nan 0.000 0.451 113 A N 0.029 122.823 122.820 -0.044 0.000 1.872 113 A HA 0.018 4.338 4.320 -0.000 0.000 0.214 113 A C 2.330 179.883 177.584 -0.052 0.000 1.187 113 A CA 1.580 53.595 52.037 -0.037 0.000 0.614 113 A CB -0.892 18.100 19.000 -0.014 0.000 0.826 113 A HN 0.336 nan 8.150 nan 0.000 0.442 114 G N -0.907 107.853 108.800 -0.067 0.000 2.920 114 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.208 114 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.208 114 G C 1.337 176.194 174.900 -0.072 0.000 1.159 114 G CA 0.726 45.799 45.100 -0.046 0.000 0.784 114 G HN 0.554 nan 8.290 nan 0.000 0.535 115 K N 0.767 121.050 120.400 -0.196 0.000 2.009 115 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 115 K C 1.798 178.362 176.600 -0.060 0.000 1.049 115 K CA 1.602 57.737 56.287 -0.253 0.000 0.929 115 K CB -0.088 32.111 32.500 -0.502 0.000 0.714 115 K HN 0.115 nan 8.250 nan 0.000 0.440 116 D N 1.042 121.415 120.400 -0.046 0.000 2.104 116 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 116 D C 1.644 177.966 176.300 0.036 0.000 0.994 116 D CA 1.244 55.245 54.000 0.002 0.000 0.830 116 D CB -0.321 40.476 40.800 -0.006 0.000 0.959 116 D HN 0.288 nan 8.370 nan 0.000 0.452 117 D N -0.173 120.250 120.400 0.038 0.000 2.097 117 D HA -0.170 4.469 4.640 -0.000 0.000 0.195 117 D C 1.963 178.309 176.300 0.077 0.000 0.989 117 D CA 0.640 54.669 54.000 0.048 0.000 0.827 117 D CB -0.586 40.240 40.800 0.044 0.000 0.966 117 D HN 0.298 nan 8.370 nan 0.000 0.456 118 Y N 1.488 121.784 120.300 -0.007 0.000 2.128 118 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 118 Y C 2.254 178.186 175.900 0.053 0.000 1.154 118 Y CA 1.281 59.395 58.100 0.025 0.000 1.149 118 Y CB -0.228 38.236 38.460 0.007 0.000 0.976 118 Y HN -0.196 nan 8.280 nan 0.000 0.505 119 V N 0.578 120.611 119.914 0.199 0.000 2.515 119 V HA -0.291 3.829 4.120 -0.000 0.000 0.250 119 V C 2.093 178.219 176.094 0.053 0.000 1.058 119 V CA 2.167 64.551 62.300 0.140 0.000 1.064 119 V CB -0.539 31.363 31.823 0.132 0.000 0.675 119 V HN 0.371 nan 8.190 nan 0.000 0.461 120 K N 0.673 121.091 120.400 0.030 0.000 2.057 120 K HA -0.041 4.278 4.320 -0.000 0.000 0.206 120 K C 2.234 178.827 176.600 -0.012 0.000 1.050 120 K CA 1.459 57.753 56.287 0.013 0.000 0.935 120 K CB -0.358 32.149 32.500 0.011 0.000 0.715 120 K HN 0.457 nan 8.250 nan 0.000 0.439 121 A N 1.476 124.263 122.820 -0.054 0.000 2.067 121 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 121 A C 2.010 179.525 177.584 -0.116 0.000 1.156 121 A CA 0.532 52.516 52.037 -0.088 0.000 0.683 121 A CB -0.470 18.456 19.000 -0.122 0.000 0.808 121 A HN 0.178 nan 8.150 nan 0.000 0.455 122 L N 0.262 121.401 121.223 -0.139 0.000 2.010 122 L HA -0.187 4.152 4.340 -0.000 0.000 0.219 122 L C -0.281 176.582 176.870 -0.011 0.000 1.077 122 L CA 2.403 57.177 54.840 -0.111 0.000 0.773 122 L CB -1.189 40.871 42.059 0.002 0.000 0.892 122 L HN 0.308 nan 8.230 nan 0.000 0.436 123 P HA -0.147 nan 4.420 nan 0.000 0.218 123 P C 1.457 178.853 177.300 0.160 0.000 1.148 123 P CA 1.965 65.226 63.100 0.269 0.000 0.822 123 P CB -0.257 31.597 31.700 0.258 0.000 0.784 124 G N 0.008 108.836 108.800 0.047 0.000 2.443 124 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 124 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 124 G C 1.625 176.484 174.900 -0.069 0.000 1.131 124 G CA 0.399 45.497 45.100 -0.004 0.000 0.775 124 G HN 0.226 nan 8.290 nan 0.000 0.547 125 Q N -0.218 119.527 119.800 -0.091 0.000 2.331 125 Q HA 0.203 4.543 4.340 -0.000 0.000 0.203 125 Q C 2.563 178.499 176.000 -0.107 0.000 0.944 125 Q CA 0.397 56.135 55.803 -0.108 0.000 0.892 125 Q CB 0.038 28.702 28.738 -0.123 0.000 0.983 125 Q HN 0.496 nan 8.270 nan 0.000 0.482 126 L N -0.168 120.943 121.223 -0.187 0.000 2.307 126 L HA -0.006 4.333 4.340 -0.000 0.000 0.211 126 L C 2.285 178.865 176.870 -0.483 0.000 1.099 126 L CA 0.297 54.949 54.840 -0.314 0.000 0.816 126 L CB -0.196 41.476 42.059 -0.644 0.000 0.952 126 L HN 0.064 nan 8.230 nan 0.000 0.455 127 K N 0.789 120.940 120.400 -0.415 0.000 2.052 127 K HA -0.222 4.098 4.320 -0.000 0.000 0.215 127 K C -0.525 175.921 176.600 -0.256 0.000 1.053 127 K CA 2.179 58.333 56.287 -0.223 0.000 0.934 127 K CB -0.996 31.483 32.500 -0.035 0.000 0.717 127 K HN 0.138 nan 8.250 nan 0.000 0.450 128 P HA -0.179 nan 4.420 nan 0.000 0.216 128 P C 0.790 177.778 177.300 -0.520 0.000 1.154 128 P CA 1.475 64.269 63.100 -0.509 0.000 0.865 128 P CB -0.038 31.197 31.700 -0.774 0.000 0.789 129 F N -0.633 119.186 119.950 -0.218 0.000 2.259 129 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 129 F C 2.442 178.095 175.800 -0.244 0.000 1.088 129 F CA 1.019 58.874 58.000 -0.242 0.000 1.358 129 F CB -1.258 37.576 39.000 -0.278 0.000 1.040 129 F HN -0.056 nan 8.300 nan 0.000 0.505 130 E N 0.405 120.548 120.200 -0.096 0.000 2.072 130 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 130 E C 2.085 178.659 176.600 -0.044 0.000 0.985 130 E CA 1.998 58.366 56.400 -0.054 0.000 0.801 130 E CB -0.540 29.182 29.700 0.037 0.000 0.750 130 E HN 0.212 nan 8.360 nan 0.000 0.452 131 T N 0.865 115.377 114.554 -0.070 0.000 2.746 131 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 131 T C 1.819 176.475 174.700 -0.073 0.000 1.039 131 T CA 1.340 63.400 62.100 -0.065 0.000 1.142 131 T CB -0.295 68.520 68.868 -0.088 0.000 0.866 131 T HN 0.118 nan 8.240 nan 0.000 0.444 132 L N 0.268 121.433 121.223 -0.097 0.000 2.012 132 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 132 L C 2.439 179.267 176.870 -0.070 0.000 1.073 132 L CA 0.803 55.595 54.840 -0.080 0.000 0.748 132 L CB -0.537 41.477 42.059 -0.075 0.000 0.891 132 L HN 0.214 nan 8.230 nan 0.000 0.431 133 L N -0.060 121.109 121.223 -0.090 0.000 2.017 133 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 133 L C 2.939 179.777 176.870 -0.053 0.000 1.073 133 L CA 2.244 57.027 54.840 -0.096 0.000 0.745 133 L CB -1.145 40.831 42.059 -0.138 0.000 0.894 133 L HN 0.418 nan 8.230 nan 0.000 0.432 134 S N -1.472 114.204 115.700 -0.040 0.000 2.440 134 S HA -0.239 4.231 4.470 -0.000 0.000 0.238 134 S C 1.670 176.256 174.600 -0.023 0.000 1.010 134 S CA 1.092 59.278 58.200 -0.024 0.000 0.972 134 S CB -0.462 62.730 63.200 -0.014 0.000 0.774 134 S HN 0.618 nan 8.310 nan 0.000 0.501 135 Q N 0.673 120.456 119.800 -0.029 0.000 2.360 135 Q HA 0.281 4.621 4.340 -0.000 0.000 0.202 135 Q C -0.089 175.900 176.000 -0.018 0.000 0.915 135 Q CA 0.009 55.797 55.803 -0.024 0.000 0.943 135 Q CB 0.062 28.783 28.738 -0.028 0.000 1.064 135 Q HN 0.522 nan 8.270 nan 0.000 0.511 136 N N 0.803 119.491 118.700 -0.020 0.000 2.569 136 N HA 0.072 4.812 4.740 -0.000 0.000 0.254 136 N C -1.118 174.386 175.510 -0.011 0.000 1.004 136 N CA -0.136 52.908 53.050 -0.009 0.000 0.904 136 N CB 0.431 38.916 38.487 -0.002 0.000 1.165 136 N HN -0.016 nan 8.380 nan 0.000 0.513 137 Q N 2.261 122.057 119.800 -0.007 0.000 2.435 137 Q HA -0.212 4.128 4.340 -0.000 0.000 0.286 137 Q C 0.637 176.626 176.000 -0.019 0.000 1.229 137 Q CA 0.880 56.676 55.803 -0.011 0.000 0.884 137 Q CB -1.719 27.012 28.738 -0.011 0.000 1.245 137 Q HN 1.011 nan 8.270 nan 0.000 0.488 138 G N -1.563 107.227 108.800 -0.017 0.000 2.225 138 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.267 138 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.267 138 G C 0.790 175.677 174.900 -0.021 0.000 1.024 138 G CA 0.787 45.877 45.100 -0.017 0.000 0.784 138 G HN 1.579 nan 8.290 nan 0.000 0.507 139 G N -1.105 107.678 108.800 -0.029 0.000 2.166 139 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 139 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 139 G C 1.164 176.045 174.900 -0.031 0.000 0.986 139 G CA 1.347 46.426 45.100 -0.034 0.000 0.683 139 G HN 0.829 nan 8.290 nan 0.000 0.527 140 K N 0.247 120.618 120.400 -0.049 0.000 2.459 140 K HA 0.102 4.422 4.320 -0.000 0.000 0.193 140 K C 2.138 178.640 176.600 -0.163 0.000 1.030 140 K CA 1.556 57.798 56.287 -0.076 0.000 1.026 140 K CB -0.141 32.323 32.500 -0.060 0.000 0.809 140 K HN 0.758 nan 8.250 nan 0.000 0.504 141 T N -2.308 112.127 114.554 -0.200 0.000 2.435 141 T HA 0.366 4.715 4.350 -0.000 0.000 0.177 141 T C 0.579 174.870 174.700 -0.682 0.000 0.716 141 T CA -0.334 61.481 62.100 -0.475 0.000 1.523 141 T CB -0.104 68.617 68.868 -0.245 0.000 2.878 141 T HN -0.111 nan 8.240 nan 0.000 0.405 142 F N -0.766 119.225 119.950 0.069 0.000 2.671 142 F HA 0.655 5.182 4.527 -0.000 0.000 0.373 142 F C 1.290 177.130 175.800 0.066 0.000 1.122 142 F CA -1.431 56.641 58.000 0.120 0.000 1.082 142 F CB 0.490 39.504 39.000 0.025 0.000 1.399 142 F HN 0.152 nan 8.300 nan 0.000 0.509 143 I N 0.307 121.032 120.570 0.258 0.000 2.394 143 I HA 0.028 4.198 4.170 -0.000 0.000 0.251 143 I C -0.017 176.112 176.117 0.021 0.000 1.136 143 I CA 1.265 62.575 61.300 0.015 0.000 1.425 143 I CB 0.042 38.016 38.000 -0.043 0.000 1.079 143 I HN 0.089 nan 8.210 nan 0.000 0.425 144 V N 0.719 120.668 119.914 0.057 0.000 2.569 144 V HA 0.695 4.815 4.120 -0.000 0.000 0.301 144 V C 0.226 176.360 176.094 0.067 0.000 1.044 144 V CA -0.329 61.989 62.300 0.030 0.000 0.874 144 V CB 0.656 32.469 31.823 -0.016 0.000 1.002 144 V HN 0.575 nan 8.190 nan 0.000 0.424 145 G N 4.460 113.301 108.800 0.068 0.000 2.697 145 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.240 145 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.240 145 G C 0.335 175.334 174.900 0.165 0.000 1.346 145 G CA 0.346 45.496 45.100 0.084 0.000 0.887 145 G HN 0.993 nan 8.290 nan 0.000 0.569 146 D N -0.050 120.445 120.400 0.159 0.000 2.349 146 D HA 0.039 4.679 4.640 -0.000 0.000 0.214 146 D C 0.998 177.507 176.300 0.348 0.000 1.063 146 D CA 1.006 55.155 54.000 0.248 0.000 0.847 146 D CB 0.095 40.979 40.800 0.139 0.000 0.933 146 D HN 0.947 nan 8.370 nan 0.000 0.513 147 Q N 0.211 120.072 119.800 0.102 0.000 2.348 147 Q HA 0.471 4.811 4.340 -0.000 0.000 0.271 147 Q C -0.546 175.001 176.000 -0.756 0.000 1.067 147 Q CA -1.054 54.599 55.803 -0.251 0.000 0.839 147 Q CB 2.324 30.982 28.738 -0.133 0.000 1.354 147 Q HN 0.069 nan 8.270 nan 0.000 0.447 148 I N 2.277 122.065 120.570 -1.303 0.000 2.696 148 I HA 0.157 4.327 4.170 -0.000 0.000 0.284 148 I C -0.406 175.434 176.117 -0.463 0.000 1.129 148 I CA 0.279 60.881 61.300 -1.163 0.000 1.410 148 I CB 0.851 38.227 38.000 -1.041 0.000 1.399 148 I HN 0.968 nan 8.210 nan 0.000 0.579 149 S N 5.038 120.531 115.700 -0.344 0.000 2.704 149 S HA 0.355 4.825 4.470 -0.000 0.000 0.296 149 S C 0.535 175.048 174.600 -0.145 0.000 1.138 149 S CA -0.688 57.386 58.200 -0.209 0.000 0.875 149 S CB 1.092 64.118 63.200 -0.291 0.000 1.151 149 S HN 0.650 nan 8.310 nan 0.000 0.500 150 F N 0.075 119.988 119.950 -0.063 0.000 2.269 150 F HA 0.206 4.733 4.527 -0.000 0.000 0.301 150 F C 2.184 177.976 175.800 -0.013 0.000 1.082 150 F CA 0.736 58.741 58.000 0.008 0.000 1.360 150 F CB -1.046 37.849 39.000 -0.173 0.000 1.041 150 F HN 0.634 nan 8.300 nan 0.000 0.512 151 A N 0.667 123.023 122.820 -0.773 0.000 1.969 151 A HA -0.157 4.162 4.320 -0.000 0.000 0.218 151 A C 2.031 179.498 177.584 -0.196 0.000 1.169 151 A CA 1.733 53.482 52.037 -0.479 0.000 0.635 151 A CB -0.935 17.727 19.000 -0.563 0.000 0.810 151 A HN 0.468 nan 8.150 nan 0.000 0.445 152 D N -1.156 119.123 120.400 -0.202 0.000 2.117 152 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 152 D C 1.635 177.828 176.300 -0.179 0.000 0.987 152 D CA 1.456 55.376 54.000 -0.135 0.000 0.829 152 D CB -0.247 40.390 40.800 -0.271 0.000 0.961 152 D HN 0.610 nan 8.370 nan 0.000 0.460 153 Y N 0.951 121.219 120.300 -0.053 0.000 2.200 153 Y HA -0.124 4.425 4.550 -0.000 0.000 0.290 153 Y C 2.280 178.154 175.900 -0.043 0.000 1.137 153 Y CA 0.806 58.872 58.100 -0.057 0.000 1.163 153 Y CB -0.534 37.877 38.460 -0.081 0.000 0.988 153 Y HN -0.062 nan 8.280 nan 0.000 0.518 154 N N 0.354 119.117 118.700 0.105 0.000 2.142 154 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 154 N C 1.768 177.257 175.510 -0.036 0.000 1.023 154 N CA 0.835 53.908 53.050 0.038 0.000 0.852 154 N CB -0.407 38.107 38.487 0.044 0.000 0.998 154 N HN 0.285 nan 8.380 nan 0.000 0.424 155 L N 0.259 121.437 121.223 -0.076 0.000 2.027 155 L HA 0.019 4.359 4.340 -0.000 0.000 0.206 155 L C 2.066 178.897 176.870 -0.064 0.000 1.074 155 L CA 1.278 56.014 54.840 -0.173 0.000 0.745 155 L CB -1.061 40.886 42.059 -0.186 0.000 0.898 155 L HN 0.228 nan 8.230 nan 0.000 0.433 156 L N -0.097 121.141 121.223 0.026 0.000 2.042 156 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 156 L C 2.174 179.061 176.870 0.028 0.000 1.076 156 L CA 2.355 57.209 54.840 0.024 0.000 0.749 156 L CB -0.901 41.128 42.059 -0.050 0.000 0.893 156 L HN 0.534 nan 8.230 nan 0.000 0.432 157 D N -1.208 119.216 120.400 0.040 0.000 2.117 157 D HA -0.239 4.400 4.640 -0.000 0.000 0.197 157 D C 2.154 178.465 176.300 0.019 0.000 0.987 157 D CA 1.327 55.365 54.000 0.062 0.000 0.829 157 D CB -0.136 40.711 40.800 0.078 0.000 0.961 157 D HN 0.296 nan 8.370 nan 0.000 0.460 158 L N 0.132 121.339 121.223 -0.026 0.000 2.012 158 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 158 L C 2.163 179.067 176.870 0.056 0.000 1.073 158 L CA 1.523 56.344 54.840 -0.031 0.000 0.748 158 L CB -0.432 41.544 42.059 -0.138 0.000 0.891 158 L HN 0.200 nan 8.230 nan 0.000 0.431 159 L N -1.577 119.642 121.223 -0.007 0.000 2.093 159 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 159 L C 2.470 179.396 176.870 0.094 0.000 1.085 159 L CA 1.028 55.887 54.840 0.033 0.000 0.755 159 L CB -0.557 41.512 42.059 0.016 0.000 0.904 159 L HN 0.302 nan 8.230 nan 0.000 0.435 160 L N 0.231 121.502 121.223 0.079 0.000 2.017 160 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 160 L C 2.594 179.520 176.870 0.094 0.000 1.073 160 L CA 1.535 56.432 54.840 0.095 0.000 0.745 160 L CB -0.503 41.625 42.059 0.114 0.000 0.894 160 L HN 0.330 nan 8.230 nan 0.000 0.432 161 I N -3.248 117.349 120.570 0.046 0.000 2.493 161 I HA -0.248 3.921 4.170 -0.000 0.000 0.254 161 I C 2.140 178.249 176.117 -0.013 0.000 1.160 161 I CA 1.524 62.812 61.300 -0.019 0.000 1.445 161 I CB -0.649 37.232 38.000 -0.198 0.000 1.086 161 I HN 0.216 nan 8.210 nan 0.000 0.433 162 H N 0.826 119.916 119.070 0.033 0.000 2.470 162 H HA 0.000 4.556 4.556 -0.000 0.000 0.289 162 H C 2.087 177.500 175.328 0.141 0.000 1.033 162 H CA 1.385 57.514 56.048 0.134 0.000 1.331 162 H CB 0.149 29.978 29.762 0.112 0.000 1.414 162 H HN 0.466 nan 8.280 nan 0.000 0.545 163 E N -0.143 120.177 120.200 0.201 0.000 2.208 163 E HA -0.084 4.265 4.350 -0.000 0.000 0.193 163 E C 1.694 178.370 176.600 0.128 0.000 0.988 163 E CA 0.485 56.978 56.400 0.155 0.000 0.828 163 E CB 0.290 30.065 29.700 0.125 0.000 0.763 163 E HN 0.210 nan 8.360 nan 0.000 0.478 164 V N 0.739 120.723 119.914 0.118 0.000 2.488 164 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 164 V C 2.114 178.273 176.094 0.109 0.000 1.046 164 V CA 1.011 63.370 62.300 0.097 0.000 1.053 164 V CB -0.142 31.730 31.823 0.082 0.000 0.679 164 V HN 0.301 nan 8.190 nan 0.000 0.458 165 L N 0.574 121.879 121.223 0.138 0.000 2.072 165 L HA 0.240 4.579 4.340 -0.000 0.000 0.205 165 L C 1.239 178.198 176.870 0.149 0.000 1.079 165 L CA 2.006 56.936 54.840 0.151 0.000 0.752 165 L CB -0.241 41.921 42.059 0.171 0.000 0.906 165 L HN 0.206 nan 8.230 nan 0.000 0.436 166 A N -0.266 122.656 122.820 0.170 0.000 2.943 166 A HA 0.600 4.919 4.320 -0.000 0.000 0.327 166 A C -2.572 175.093 177.584 0.136 0.000 1.141 166 A CA -1.197 50.932 52.037 0.152 0.000 0.773 166 A CB -0.205 18.908 19.000 0.188 0.000 1.143 166 A HN 0.077 nan 8.150 nan 0.000 0.463 167 P HA 0.231 nan 4.420 nan 0.000 0.262 167 P C 1.185 178.537 177.300 0.087 0.000 1.182 167 P CA 2.269 65.424 63.100 0.091 0.000 0.761 167 P CB 0.685 32.428 31.700 0.071 0.000 0.795 168 G N 2.570 111.424 108.800 0.090 0.000 2.143 168 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.249 168 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.249 168 G C 1.020 175.982 174.900 0.103 0.000 0.981 168 G CA 0.152 45.302 45.100 0.082 0.000 0.665 168 G HN 0.706 nan 8.290 nan 0.000 0.528 169 C N -1.368 118.016 119.300 0.139 0.000 2.449 169 C HA 0.449 4.909 4.460 -0.000 0.000 0.283 169 C C 2.152 177.299 174.990 0.261 0.000 1.453 169 C CA 0.883 60.012 59.018 0.184 0.000 1.779 169 C CB -0.805 27.059 27.740 0.206 0.000 1.779 169 C HN 0.266 nan 8.230 nan 0.000 0.546 170 L N 1.135 122.491 121.223 0.222 0.000 2.607 170 L HA 0.198 4.538 4.340 -0.000 0.000 0.228 170 L C 1.728 178.713 176.870 0.193 0.000 1.123 170 L CA 1.083 56.094 54.840 0.286 0.000 0.890 170 L CB -0.804 41.372 42.059 0.194 0.000 1.103 170 L HN 0.230 nan 8.230 nan 0.000 0.468 171 D N 0.253 120.709 120.400 0.093 0.000 2.218 171 D HA -0.092 4.548 4.640 -0.000 0.000 0.204 171 D C 2.012 178.267 176.300 -0.076 0.000 0.976 171 D CA 1.274 55.284 54.000 0.017 0.000 0.853 171 D CB 0.281 41.084 40.800 0.006 0.000 0.939 171 D HN 0.295 nan 8.370 nan 0.000 0.481 172 A N -0.438 122.247 122.820 -0.225 0.000 2.218 172 A HA 0.091 4.411 4.320 -0.000 0.000 0.209 172 A C 0.148 177.333 177.584 -0.664 0.000 1.168 172 A CA -0.040 51.699 52.037 -0.496 0.000 0.804 172 A CB -0.147 18.421 19.000 -0.719 0.000 0.834 172 A HN 0.036 nan 8.150 nan 0.000 0.482 173 F N -0.588 119.368 119.950 0.011 0.000 2.359 173 F HA 0.376 4.903 4.527 -0.000 0.000 0.370 173 F C -2.014 173.792 175.800 0.011 0.000 1.077 173 F CA -2.459 55.546 58.000 0.008 0.000 1.136 173 F CB 1.329 40.337 39.000 0.013 0.000 1.387 173 F HN -0.028 nan 8.300 nan 0.000 0.468 174 P HA -0.187 nan 4.420 nan 0.000 0.214 174 P C 1.870 179.222 177.300 0.086 0.000 1.163 174 P CA 1.590 64.735 63.100 0.075 0.000 0.889 174 P CB 0.345 32.068 31.700 0.038 0.000 0.790 175 L N -1.980 119.294 121.223 0.085 0.000 2.046 175 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 175 L C 2.342 179.259 176.870 0.078 0.000 1.077 175 L CA 1.060 55.935 54.840 0.059 0.000 0.747 175 L CB -1.107 40.965 42.059 0.021 0.000 0.896 175 L HN -0.017 nan 8.230 nan 0.000 0.432 176 L N -0.387 120.888 121.223 0.087 0.000 2.017 176 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 176 L C 2.751 179.719 176.870 0.164 0.000 1.073 176 L CA 1.589 56.480 54.840 0.085 0.000 0.745 176 L CB -0.965 41.126 42.059 0.053 0.000 0.894 176 L HN 0.114 nan 8.230 nan 0.000 0.432 177 S N -0.689 115.100 115.700 0.148 0.000 2.353 177 S HA -0.215 4.255 4.470 -0.000 0.000 0.222 177 S C 2.096 176.755 174.600 0.098 0.000 1.035 177 S CA 1.292 59.563 58.200 0.119 0.000 1.025 177 S CB -0.426 62.834 63.200 0.100 0.000 0.902 177 S HN 0.548 nan 8.310 nan 0.000 0.440 178 A N 0.240 123.115 122.820 0.090 0.000 1.933 178 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 178 A C 1.951 179.580 177.584 0.075 0.000 1.175 178 A CA 1.700 53.775 52.037 0.062 0.000 0.628 178 A CB -0.979 18.049 19.000 0.046 0.000 0.814 178 A HN 0.642 nan 8.150 nan 0.000 0.444 179 Y N 0.658 120.937 120.300 -0.035 0.000 2.165 179 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 179 Y C 2.242 178.112 175.900 -0.049 0.000 1.155 179 Y CA 2.049 60.114 58.100 -0.060 0.000 1.164 179 Y CB -0.317 38.111 38.460 -0.055 0.000 0.978 179 Y HN 0.069 nan 8.280 nan 0.000 0.513 180 V N 0.174 120.113 119.914 0.042 0.000 2.307 180 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 180 V C 2.646 178.692 176.094 -0.080 0.000 1.045 180 V CA 1.980 64.246 62.300 -0.057 0.000 1.024 180 V CB -1.571 30.281 31.823 0.048 0.000 0.651 180 V HN 0.619 nan 8.190 nan 0.000 0.449 181 G N -0.609 108.173 108.800 -0.030 0.000 2.422 181 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 181 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 181 G C 1.740 176.605 174.900 -0.059 0.000 1.146 181 G CA 0.913 45.995 45.100 -0.030 0.000 0.769 181 G HN 0.398 nan 8.290 nan 0.000 0.547 182 R N -0.614 119.833 120.500 -0.087 0.000 2.062 182 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 182 R C 2.519 178.737 176.300 -0.137 0.000 1.136 182 R CA 1.073 57.108 56.100 -0.109 0.000 0.948 182 R CB -0.376 29.844 30.300 -0.134 0.000 0.845 182 R HN 0.312 nan 8.270 nan 0.000 0.430 183 L N 0.521 121.607 121.223 -0.227 0.000 2.046 183 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 183 L C 2.394 179.191 176.870 -0.122 0.000 1.077 183 L CA 1.608 56.315 54.840 -0.223 0.000 0.747 183 L CB -0.504 41.303 42.059 -0.420 0.000 0.896 183 L HN 0.101 nan 8.230 nan 0.000 0.432 184 S N -0.842 114.793 115.700 -0.108 0.000 2.447 184 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 184 S C 1.992 176.573 174.600 -0.033 0.000 1.006 184 S CA 0.890 59.056 58.200 -0.057 0.000 0.957 184 S CB -0.282 62.891 63.200 -0.045 0.000 0.773 184 S HN 0.490 nan 8.310 nan 0.000 0.507 185 A N 1.197 123.995 122.820 -0.037 0.000 2.167 185 A HA 0.124 4.444 4.320 -0.000 0.000 0.214 185 A C 0.949 178.530 177.584 -0.005 0.000 1.151 185 A CA 0.035 52.061 52.037 -0.019 0.000 0.735 185 A CB -0.139 18.847 19.000 -0.023 0.000 0.802 185 A HN 0.353 nan 8.150 nan 0.000 0.467 186 R N 0.545 121.043 120.500 -0.004 0.000 2.480 186 R HA 0.099 4.439 4.340 -0.000 0.000 0.303 186 R C -1.753 174.566 176.300 0.033 0.000 0.985 186 R CA -1.057 55.054 56.100 0.020 0.000 1.051 186 R CB -0.006 30.313 30.300 0.032 0.000 0.935 186 R HN 0.178 nan 8.270 nan 0.000 0.410 187 P HA -0.335 nan 4.420 nan 0.000 0.216 187 P C 0.458 177.791 177.300 0.055 0.000 1.151 187 P CA 1.743 64.867 63.100 0.039 0.000 0.953 187 P CB 0.177 31.899 31.700 0.037 0.000 0.789 188 K N -1.131 119.307 120.400 0.063 0.000 2.097 188 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 188 K C 2.235 178.902 176.600 0.111 0.000 1.049 188 K CA 0.993 57.329 56.287 0.082 0.000 0.933 188 K CB -0.690 31.852 32.500 0.070 0.000 0.717 188 K HN 0.162 nan 8.250 nan 0.000 0.442 189 L N 1.340 122.620 121.223 0.095 0.000 2.044 189 L HA -0.175 4.164 4.340 -0.000 0.000 0.205 189 L C 2.648 179.578 176.870 0.100 0.000 1.075 189 L CA 1.310 56.218 54.840 0.113 0.000 0.747 189 L CB -0.239 41.872 42.059 0.086 0.000 0.903 189 L HN 0.178 nan 8.230 nan 0.000 0.435 190 K N 0.096 120.529 120.400 0.055 0.000 2.032 190 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 190 K C 1.949 178.571 176.600 0.036 0.000 1.048 190 K CA 1.585 57.887 56.287 0.026 0.000 0.927 190 K CB -0.113 32.398 32.500 0.019 0.000 0.712 190 K HN 0.335 nan 8.250 nan 0.000 0.441 191 A N 0.606 123.467 122.820 0.069 0.000 1.933 191 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 191 A C 1.986 179.631 177.584 0.102 0.000 1.175 191 A CA 1.360 53.442 52.037 0.076 0.000 0.628 191 A CB -0.744 18.308 19.000 0.088 0.000 0.814 191 A HN 0.545 nan 8.150 nan 0.000 0.444 192 F N 0.476 120.424 119.950 -0.002 0.000 2.128 192 F HA -0.030 4.497 4.527 -0.000 0.000 0.295 192 F C 1.823 177.579 175.800 -0.072 0.000 1.100 192 F CA 1.453 59.456 58.000 0.004 0.000 1.260 192 F CB -0.330 38.685 39.000 0.024 0.000 1.009 192 F HN 0.111 nan 8.300 nan 0.000 0.476 193 L N -0.032 121.049 121.223 -0.236 0.000 2.261 193 L HA -0.165 4.174 4.340 -0.000 0.000 0.216 193 L C 2.373 179.116 176.870 -0.211 0.000 1.114 193 L CA 1.056 55.591 54.840 -0.510 0.000 0.777 193 L CB -0.911 40.950 42.059 -0.329 0.000 0.910 193 L HN 0.291 nan 8.230 nan 0.000 0.440 194 A N -0.889 121.867 122.820 -0.107 0.000 2.267 194 A HA 0.095 4.415 4.320 -0.000 0.000 0.213 194 A C 1.281 178.847 177.584 -0.030 0.000 1.192 194 A CA 0.270 52.288 52.037 -0.031 0.000 0.851 194 A CB -0.125 18.868 19.000 -0.011 0.000 0.881 194 A HN 0.382 nan 8.150 nan 0.000 0.494 195 S N -0.299 115.352 115.700 -0.082 0.000 2.603 195 S HA 0.333 4.803 4.470 -0.000 0.000 0.268 195 S C -1.799 172.772 174.600 -0.048 0.000 1.317 195 S CA -0.811 57.350 58.200 -0.065 0.000 1.012 195 S CB 0.879 64.027 63.200 -0.086 0.000 0.926 195 S HN 0.027 nan 8.310 nan 0.000 0.539 196 P HA -0.089 nan 4.420 nan 0.000 0.218 196 P C 1.380 178.666 177.300 -0.024 0.000 1.148 196 P CA 1.127 64.216 63.100 -0.019 0.000 0.822 196 P CB 0.037 31.731 31.700 -0.011 0.000 0.784 197 E N -1.882 118.303 120.200 -0.025 0.000 2.118 197 E HA -0.245 4.104 4.350 -0.000 0.000 0.195 197 E C 1.694 178.289 176.600 -0.008 0.000 0.992 197 E CA 1.102 57.507 56.400 0.008 0.000 0.804 197 E CB -0.284 29.448 29.700 0.052 0.000 0.741 197 E HN 0.256 nan 8.360 nan 0.000 0.458 198 Y N -0.435 119.694 120.300 -0.286 0.000 2.284 198 Y HA -0.021 4.528 4.550 -0.000 0.000 0.293 198 Y C 2.041 177.858 175.900 -0.137 0.000 1.140 198 Y CA 0.881 58.801 58.100 -0.301 0.000 1.153 198 Y CB -0.218 37.852 38.460 -0.649 0.000 1.114 198 Y HN -0.157 nan 8.280 nan 0.000 0.521 199 V N 1.496 121.400 119.914 -0.017 0.000 2.392 199 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 199 V C 1.141 177.180 176.094 -0.092 0.000 1.059 199 V CA 2.185 64.458 62.300 -0.046 0.000 1.051 199 V CB -0.732 31.107 31.823 0.026 0.000 0.658 199 V HN 0.453 nan 8.190 nan 0.000 0.455 200 N N -0.011 118.647 118.700 -0.070 0.000 2.362 200 N HA 0.158 4.898 4.740 -0.000 0.000 0.204 200 N C -0.246 175.225 175.510 -0.064 0.000 1.166 200 N CA 0.173 53.190 53.050 -0.055 0.000 0.831 200 N CB 0.199 38.668 38.487 -0.030 0.000 1.008 200 N HN 0.291 nan 8.380 nan 0.000 0.472 201 L N 1.904 123.062 121.223 -0.107 0.000 2.329 201 L HA 0.492 4.832 4.340 -0.000 0.000 0.279 201 L C -2.170 174.627 176.870 -0.122 0.000 1.014 201 L CA -2.337 52.447 54.840 -0.093 0.000 0.814 201 L CB 1.740 43.749 42.059 -0.084 0.000 1.257 201 L HN -0.070 nan 8.230 nan 0.000 0.424 202 P HA 0.198 nan 4.420 nan 0.000 0.274 202 P C 1.074 178.329 177.300 -0.074 0.000 1.231 202 P CA -0.198 62.851 63.100 -0.084 0.000 0.790 202 P CB 1.192 32.848 31.700 -0.073 0.000 0.951 203 I N 0.179 120.709 120.570 -0.068 0.000 2.179 203 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 203 I C 1.217 177.357 176.117 0.038 0.000 1.088 203 I CA 1.531 62.820 61.300 -0.018 0.000 1.357 203 I CB -0.331 37.678 38.000 0.016 0.000 1.051 203 I HN 0.404 nan 8.210 nan 0.000 0.409 204 N N -0.253 118.443 118.700 -0.007 0.000 2.545 204 N HA 0.260 5.000 4.740 -0.000 0.000 0.289 204 N C 0.597 176.089 175.510 -0.030 0.000 1.279 204 N CA -0.064 52.992 53.050 0.010 0.000 0.824 204 N CB 1.274 39.687 38.487 -0.123 0.000 1.395 204 N HN -0.012 nan 8.380 nan 0.000 0.526 205 G N -0.343 108.479 108.800 0.036 0.000 2.880 205 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.209 205 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.209 205 G C 0.647 175.518 174.900 -0.049 0.000 1.157 205 G CA 0.072 45.155 45.100 -0.029 0.000 0.779 205 G HN 0.619 nan 8.290 nan 0.000 0.539 206 N N -0.394 118.233 118.700 -0.122 0.000 2.238 206 N HA 0.218 4.958 4.740 -0.000 0.000 0.222 206 N C 1.421 176.804 175.510 -0.212 0.000 1.133 206 N CA 0.076 53.026 53.050 -0.166 0.000 0.854 206 N CB 0.072 38.415 38.487 -0.240 0.000 1.041 206 N HN 0.257 nan 8.380 nan 0.000 0.510 207 G N -0.050 108.634 108.800 -0.194 0.000 2.189 207 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 207 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 207 G C -0.160 174.583 174.900 -0.261 0.000 0.975 207 G CA 0.605 45.592 45.100 -0.188 0.000 0.644 207 G HN 0.513 nan 8.290 nan 0.000 0.537 208 K N 0.301 120.475 120.400 -0.376 0.000 2.095 208 K HA 0.681 5.001 4.320 -0.000 0.000 0.252 208 K C 0.505 176.855 176.600 -0.416 0.000 0.977 208 K CA -0.188 55.775 56.287 -0.541 0.000 0.900 208 K CB 1.124 33.108 32.500 -0.860 0.000 1.060 208 K HN 0.660 nan 8.250 nan 0.000 0.449 209 Q N 0.000 119.579 119.800 -0.369 0.000 2.315 209 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 209 Q CA 0.000 55.722 55.803 -0.136 0.000 1.022 209 Q CB 0.000 28.698 28.738 -0.066 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481