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 2vzx_1_G DATA FIRST_RESID 3 DATA SEQUENCE LIKEDMRVKV HMEGNVNGHA FVIEGEGKGK PYEGTQTANL TVKEGAPLPF DATA SEQUENCE SYDILTTAVX XXNRVFTKYP EDIPDYFKQS FPEGYSWERT MTFEDKGICT DATA SEQUENCE IRSDISLEGD CFFQNVRFKG TNFPPNGPVM QKKTLKWEPS TEKLHVRDGL DATA SEQUENCE LVGNINMALL LEGGGHYLCD FKTTYKAKKV VQLPDAHFVD HRIEILGNDS DATA SEQUENCE DYNKVKLYEH AVARYSPLPS QVW 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.867 176.870 -0.004 0.000 1.165 3 L CA 0.000 54.854 54.840 0.023 0.000 0.813 3 L CB 0.000 42.076 42.059 0.028 0.000 0.961 4 I N 2.035 122.640 120.570 0.059 0.000 2.297 4 I HA 0.263 4.434 4.170 0.002 0.000 0.291 4 I C 0.131 176.376 176.117 0.213 0.000 1.033 4 I CA -0.482 60.867 61.300 0.082 0.000 1.253 4 I CB 0.731 38.772 38.000 0.069 0.000 1.396 4 I HN -0.036 nan 8.210 nan 0.000 0.476 5 K N 4.928 125.423 120.400 0.159 0.000 2.109 5 K HA 0.270 4.592 4.320 0.002 0.000 0.243 5 K C 0.667 177.467 176.600 0.334 0.000 1.006 5 K CA -0.537 55.865 56.287 0.192 0.000 0.917 5 K CB 1.174 33.733 32.500 0.098 0.000 1.081 5 K HN 0.472 nan 8.250 nan 0.000 0.468 6 E N 0.513 120.873 120.200 0.268 0.000 2.268 6 E HA -0.120 4.231 4.350 0.002 0.000 0.195 6 E C -0.627 176.111 176.600 0.230 0.000 0.995 6 E CA 1.086 57.670 56.400 0.307 0.000 0.836 6 E CB 0.206 29.997 29.700 0.152 0.000 0.763 6 E HN 0.412 nan 8.360 nan 0.000 0.491 7 D N -0.365 120.141 120.400 0.177 0.000 2.502 7 D HA 0.263 4.904 4.640 0.002 0.000 0.249 7 D C -0.613 175.791 176.300 0.172 0.000 1.092 7 D CA -0.255 53.849 54.000 0.173 0.000 0.839 7 D CB 1.148 42.024 40.800 0.127 0.000 1.264 7 D HN -0.171 nan 8.370 nan 0.000 0.511 8 M N 1.344 121.095 119.600 0.250 0.000 2.572 8 M HA 0.490 4.971 4.480 0.002 0.000 0.299 8 M C -0.212 176.267 176.300 0.299 0.000 1.205 8 M CA -0.628 54.827 55.300 0.258 0.000 0.876 8 M CB 2.222 35.044 32.600 0.370 0.000 1.728 8 M HN 0.193 nan 8.290 nan 0.000 0.458 9 R N 0.459 121.084 120.500 0.210 0.000 2.549 9 R HA 0.808 5.150 4.340 0.002 0.000 0.267 9 R C -0.526 175.941 176.300 0.279 0.000 1.045 9 R CA -0.758 55.456 56.100 0.190 0.000 1.115 9 R CB 1.574 31.942 30.300 0.114 0.000 1.121 9 R HN 0.605 nan 8.270 nan 0.000 0.543 10 V N -1.652 118.392 119.914 0.217 0.000 2.876 10 V HA 0.643 4.764 4.120 0.002 0.000 0.312 10 V C -0.947 175.271 176.094 0.206 0.000 1.085 10 V CA -0.894 61.556 62.300 0.250 0.000 0.945 10 V CB 1.975 33.889 31.823 0.152 0.000 1.017 10 V HN 0.695 nan 8.190 nan 0.000 0.428 11 K N 2.577 123.137 120.400 0.268 0.000 2.443 11 K HA 0.826 5.147 4.320 0.002 0.000 0.252 11 K C -1.964 174.819 176.600 0.305 0.000 0.933 11 K CA -0.638 55.830 56.287 0.301 0.000 0.792 11 K CB 2.436 35.159 32.500 0.373 0.000 1.185 11 K HN 0.759 nan 8.250 nan 0.000 0.425 12 V N 3.457 123.516 119.914 0.243 0.000 2.531 12 V HA 0.319 4.440 4.120 0.002 0.000 0.301 12 V C -1.148 175.082 176.094 0.226 0.000 1.034 12 V CA -0.869 61.520 62.300 0.148 0.000 0.865 12 V CB 1.438 33.323 31.823 0.103 0.000 0.995 12 V HN 0.839 nan 8.190 nan 0.000 0.424 13 H N 4.475 123.589 119.070 0.072 0.000 2.609 13 H HA 0.730 5.287 4.556 0.002 0.000 0.344 13 H C -0.826 174.520 175.328 0.030 0.000 1.040 13 H CA -0.561 55.559 56.048 0.119 0.000 1.216 13 H CB 1.620 31.540 29.762 0.263 0.000 1.529 13 H HN 0.658 nan 8.280 nan 0.000 0.519 14 M N 4.795 124.264 119.600 -0.218 0.000 2.067 14 M HA 0.283 4.765 4.480 0.002 0.000 0.286 14 M C -1.354 174.843 176.300 -0.172 0.000 0.922 14 M CA -0.737 54.508 55.300 -0.092 0.000 0.937 14 M CB 1.101 33.700 32.600 -0.002 0.000 1.550 14 M HN 0.592 nan 8.290 nan 0.000 0.433 15 E N 2.930 123.083 120.200 -0.078 0.000 2.259 15 E HA 0.597 4.948 4.350 0.002 0.000 0.281 15 E C -0.170 176.278 176.600 -0.253 0.000 1.037 15 E CA -0.002 56.324 56.400 -0.124 0.000 0.854 15 E CB 1.700 31.400 29.700 0.001 0.000 1.051 15 E HN 0.860 nan 8.360 nan 0.000 0.409 16 G N 2.204 110.658 108.800 -0.576 0.000 2.690 16 G HA2 0.411 4.373 3.960 0.002 0.000 0.293 16 G HA3 0.411 4.373 3.960 0.002 0.000 0.293 16 G C -0.984 173.466 174.900 -0.750 0.000 1.399 16 G CA -0.558 44.000 45.100 -0.902 0.000 0.890 16 G HN 0.374 nan 8.290 nan 0.000 0.485 17 N N 0.087 118.653 118.700 -0.223 0.000 2.578 17 N HA 0.397 5.139 4.740 0.002 0.000 0.282 17 N C -1.844 173.842 175.510 0.294 0.000 1.119 17 N CA -0.209 52.909 53.050 0.114 0.000 0.948 17 N CB 2.385 40.903 38.487 0.053 0.000 1.546 17 N HN 0.288 nan 8.380 nan 0.000 0.525 18 V N 3.527 123.671 119.914 0.384 0.000 2.483 18 V HA 0.365 4.487 4.120 0.002 0.000 0.297 18 V C -0.048 176.114 176.094 0.113 0.000 1.027 18 V CA -0.729 61.652 62.300 0.136 0.000 0.855 18 V CB 1.237 32.788 31.823 -0.454 0.000 0.995 18 V HN 0.792 nan 8.190 nan 0.000 0.424 19 N N 4.164 122.946 118.700 0.137 0.000 2.705 19 N HA -0.209 4.532 4.740 0.002 0.000 0.255 19 N C 1.197 176.803 175.510 0.159 0.000 1.008 19 N CA 1.797 54.931 53.050 0.141 0.000 0.742 19 N CB -0.955 37.614 38.487 0.138 0.000 0.906 19 N HN 1.471 nan 8.380 nan 0.000 0.541 20 G N -1.023 107.866 108.800 0.148 0.000 2.435 20 G HA2 -0.406 3.555 3.960 0.002 0.000 0.245 20 G HA3 -0.406 3.555 3.960 0.002 0.000 0.245 20 G C -0.029 174.980 174.900 0.182 0.000 1.073 20 G CA 0.599 45.781 45.100 0.135 0.000 0.638 20 G HN 0.797 nan 8.290 nan 0.000 0.521 21 H N 2.182 121.355 119.070 0.171 0.000 2.944 21 H HA 0.644 5.201 4.556 0.002 0.000 0.278 21 H C 0.667 176.196 175.328 0.335 0.000 1.083 21 H CA 0.623 56.813 56.048 0.236 0.000 1.479 21 H CB 0.406 30.336 29.762 0.280 0.000 1.486 21 H HN 0.643 nan 8.280 nan 0.000 0.493 22 A N 5.144 128.024 122.820 0.100 0.000 2.287 22 A HA 0.597 4.918 4.320 0.002 0.000 0.273 22 A C -0.887 176.894 177.584 0.329 0.000 1.091 22 A CA -0.210 51.914 52.037 0.146 0.000 0.817 22 A CB 0.275 19.277 19.000 0.004 0.000 1.069 22 A HN 0.746 nan 8.150 nan 0.000 0.492 23 F N -2.257 117.764 119.950 0.118 0.000 2.769 23 F HA 0.589 5.117 4.527 0.001 0.000 0.313 23 F C -1.475 174.363 175.800 0.064 0.000 1.146 23 F CA -1.208 56.863 58.000 0.118 0.000 0.934 23 F CB 0.605 39.733 39.000 0.213 0.000 1.283 23 F HN 0.419 nan 8.300 nan 0.000 0.443 24 V N 2.653 122.682 119.914 0.191 0.000 2.769 24 V HA 0.704 4.825 4.120 0.002 0.000 0.312 24 V C -0.521 175.656 176.094 0.138 0.000 1.061 24 V CA -0.816 61.508 62.300 0.039 0.000 0.931 24 V CB 2.042 33.847 31.823 -0.029 0.000 1.010 24 V HN 0.787 nan 8.190 nan 0.000 0.433 25 I N 2.442 123.035 120.570 0.039 0.000 2.569 25 I HA 0.491 4.662 4.170 0.002 0.000 0.290 25 I C -0.517 175.593 176.117 -0.011 0.000 1.088 25 I CA -0.345 61.001 61.300 0.078 0.000 1.047 25 I CB 2.505 40.598 38.000 0.155 0.000 1.237 25 I HN 0.645 nan 8.210 nan 0.000 0.421 26 E N 3.196 123.423 120.200 0.044 0.000 2.244 26 E HA 0.804 5.155 4.350 0.002 0.000 0.266 26 E C -0.560 176.103 176.600 0.104 0.000 0.914 26 E CA -0.902 55.541 56.400 0.071 0.000 0.794 26 E CB 2.745 32.499 29.700 0.090 0.000 1.210 26 E HN 0.744 nan 8.360 nan 0.000 0.414 27 G N 1.323 110.198 108.800 0.125 0.000 2.742 27 G HA2 0.480 4.441 3.960 0.002 0.000 0.296 27 G HA3 0.480 4.441 3.960 0.002 0.000 0.296 27 G C -1.580 173.393 174.900 0.122 0.000 1.436 27 G CA -0.780 44.389 45.100 0.116 0.000 0.928 27 G HN 0.425 nan 8.290 nan 0.000 0.520 28 E N -0.162 120.098 120.200 0.099 0.000 2.312 28 E HA 0.880 5.232 4.350 0.002 0.000 0.267 28 E C 0.177 176.819 176.600 0.069 0.000 0.894 28 E CA -0.704 55.753 56.400 0.094 0.000 0.773 28 E CB 2.213 31.964 29.700 0.085 0.000 1.241 28 E HN 1.207 nan 8.360 nan 0.000 0.432 29 G N 0.365 109.203 108.800 0.063 0.000 2.489 29 G HA2 0.596 4.557 3.960 0.002 0.000 0.305 29 G HA3 0.596 4.557 3.960 0.002 0.000 0.305 29 G C -1.680 173.239 174.900 0.031 0.000 1.311 29 G CA -0.924 44.193 45.100 0.028 0.000 0.813 29 G HN 0.693 nan 8.290 nan 0.000 0.480 30 K N -1.075 119.320 120.400 -0.007 0.000 2.532 30 K HA 0.827 5.148 4.320 0.002 0.000 0.265 30 K C -0.562 176.021 176.600 -0.028 0.000 0.948 30 K CA -0.851 55.458 56.287 0.037 0.000 0.842 30 K CB 2.425 34.966 32.500 0.069 0.000 1.392 30 K HN 1.531 nan 8.250 nan 0.000 0.436 31 G N 0.971 109.845 108.800 0.122 0.000 2.608 31 G HA2 0.438 4.399 3.960 0.002 0.000 0.291 31 G HA3 0.438 4.399 3.960 0.002 0.000 0.291 31 G C -1.808 173.357 174.900 0.442 0.000 1.425 31 G CA -1.022 44.188 45.100 0.183 0.000 0.787 31 G HN 0.371 nan 8.290 nan 0.000 0.484 32 K N 1.619 122.240 120.400 0.369 0.000 2.478 32 K HA 0.306 4.627 4.320 0.002 0.000 0.236 32 K C -2.005 174.712 176.600 0.194 0.000 1.021 32 K CA -1.662 54.783 56.287 0.264 0.000 1.010 32 K CB 2.816 35.428 32.500 0.187 0.000 1.331 32 K HN 0.083 nan 8.250 nan 0.000 0.470 33 P HA -0.180 nan 4.420 nan 0.000 0.217 33 P C 0.292 177.369 177.300 -0.371 0.000 1.148 33 P CA 1.305 64.104 63.100 -0.501 0.000 0.828 33 P CB 0.079 31.232 31.700 -0.912 0.000 0.783 34 Y N -0.933 119.374 120.300 0.012 0.000 2.523 34 Y HA 0.072 4.624 4.550 0.003 0.000 0.279 34 Y C 1.990 177.925 175.900 0.059 0.000 1.139 34 Y CA 0.557 58.679 58.100 0.037 0.000 1.296 34 Y CB -0.526 37.952 38.460 0.031 0.000 1.045 34 Y HN 0.065 nan 8.280 nan 0.000 0.538 35 E N -0.910 119.399 120.200 0.182 0.000 2.431 35 E HA 0.197 4.548 4.350 0.002 0.000 0.200 35 E C 1.397 178.090 176.600 0.154 0.000 0.995 35 E CA 0.449 56.939 56.400 0.149 0.000 0.915 35 E CB 0.446 30.219 29.700 0.121 0.000 0.930 35 E HN 0.365 nan 8.360 nan 0.000 0.496 36 G N 2.294 111.179 108.800 0.142 0.000 2.171 36 G HA2 -0.257 3.704 3.960 0.002 0.000 0.238 36 G HA3 -0.257 3.704 3.960 0.002 0.000 0.238 36 G C 0.239 175.252 174.900 0.188 0.000 1.039 36 G CA 0.540 45.741 45.100 0.168 0.000 0.759 36 G HN 0.319 nan 8.290 nan 0.000 0.501 37 T N -2.813 111.803 114.554 0.104 0.000 2.916 37 T HA 0.851 5.202 4.350 0.002 0.000 0.292 37 T C -0.681 173.939 174.700 -0.134 0.000 1.055 37 T CA 0.202 62.237 62.100 -0.109 0.000 1.009 37 T CB 2.660 71.448 68.868 -0.133 0.000 1.118 37 T HN 1.584 nan 8.240 nan 0.000 0.497 38 Q N -0.400 119.148 119.800 -0.419 0.000 2.666 38 Q HA 0.592 4.933 4.340 0.002 0.000 0.276 38 Q C -1.866 173.907 176.000 -0.377 0.000 0.952 38 Q CA -1.149 54.408 55.803 -0.410 0.000 0.850 38 Q CB 1.109 29.394 28.738 -0.754 0.000 1.512 38 Q HN 0.682 nan 8.270 nan 0.000 0.395 39 T N 0.234 114.688 114.554 -0.167 0.000 2.909 39 T HA 0.909 5.260 4.350 0.002 0.000 0.299 39 T C -1.204 173.479 174.700 -0.027 0.000 1.073 39 T CA -0.344 61.746 62.100 -0.017 0.000 0.999 39 T CB 1.759 70.707 68.868 0.132 0.000 1.098 39 T HN 0.859 nan 8.240 nan 0.000 0.477 40 A N 2.363 125.192 122.820 0.014 0.000 2.449 40 A HA 0.799 5.120 4.320 0.002 0.000 0.302 40 A C -0.964 176.654 177.584 0.058 0.000 1.048 40 A CA -0.985 51.069 52.037 0.028 0.000 0.708 40 A CB 1.109 20.122 19.000 0.022 0.000 1.274 40 A HN 0.815 nan 8.150 nan 0.000 0.410 41 N N 0.267 119.001 118.700 0.057 0.000 2.421 41 N HA 0.655 5.396 4.740 0.002 0.000 0.285 41 N C -1.275 174.280 175.510 0.074 0.000 1.027 41 N CA -0.199 52.885 53.050 0.057 0.000 0.918 41 N CB 1.528 40.040 38.487 0.042 0.000 1.152 41 N HN 0.548 nan 8.380 nan 0.000 0.485 42 L N 1.845 123.115 121.223 0.079 0.000 2.381 42 L HA 0.525 4.866 4.340 0.002 0.000 0.274 42 L C -0.627 176.306 176.870 0.105 0.000 0.988 42 L CA -0.637 54.276 54.840 0.121 0.000 0.824 42 L CB 1.969 44.151 42.059 0.205 0.000 1.263 42 L HN 0.477 nan 8.230 nan 0.000 0.410 43 T N 1.939 116.558 114.554 0.108 0.000 2.807 43 T HA 0.430 4.781 4.350 0.002 0.000 0.279 43 T C -0.152 174.615 174.700 0.112 0.000 0.993 43 T CA -0.516 61.638 62.100 0.090 0.000 0.970 43 T CB 2.114 71.023 68.868 0.068 0.000 0.950 43 T HN 0.125 nan 8.240 nan 0.000 0.441 44 V N 4.742 124.723 119.914 0.112 0.000 2.488 44 V HA 0.220 4.341 4.120 0.002 0.000 0.277 44 V C 1.022 177.173 176.094 0.095 0.000 1.046 44 V CA -0.268 62.104 62.300 0.121 0.000 0.986 44 V CB 0.921 32.809 31.823 0.108 0.000 0.989 44 V HN 0.785 nan 8.190 nan 0.000 0.475 45 K N 2.762 123.221 120.400 0.098 0.000 2.335 45 K HA 0.325 4.646 4.320 0.002 0.000 0.195 45 K C 0.340 176.991 176.600 0.085 0.000 1.058 45 K CA 0.410 56.744 56.287 0.078 0.000 0.988 45 K CB 0.864 33.404 32.500 0.065 0.000 0.880 45 K HN 0.713 nan 8.250 nan 0.000 0.513 46 E N -1.348 118.921 120.200 0.115 0.000 2.356 46 E HA 0.451 4.802 4.350 0.002 0.000 0.275 46 E C -0.131 176.583 176.600 0.191 0.000 0.904 46 E CA -0.131 56.341 56.400 0.119 0.000 0.757 46 E CB 2.177 31.933 29.700 0.094 0.000 1.232 46 E HN 0.128 nan 8.360 nan 0.000 0.442 47 G N 1.183 110.080 108.800 0.163 0.000 2.284 47 G HA2 -0.315 3.646 3.960 0.002 0.000 0.230 47 G HA3 -0.315 3.646 3.960 0.002 0.000 0.230 47 G C 0.500 175.569 174.900 0.282 0.000 1.021 47 G CA -0.169 45.086 45.100 0.259 0.000 0.619 47 G HN 0.875 nan 8.290 nan 0.000 0.510 48 A N 2.224 125.137 122.820 0.155 0.000 2.584 48 A HA 0.496 4.817 4.320 0.002 0.000 0.239 48 A C -0.547 177.084 177.584 0.078 0.000 1.043 48 A CA 0.751 52.835 52.037 0.078 0.000 0.756 48 A CB -0.178 18.855 19.000 0.055 0.000 0.963 48 A HN 0.560 nan 8.150 nan 0.000 0.511 49 P HA 0.439 nan 4.420 nan 0.000 0.279 49 P C -0.764 176.461 177.300 -0.125 0.000 1.252 49 P CA -0.548 62.534 63.100 -0.029 0.000 0.811 49 P CB 0.704 32.382 31.700 -0.035 0.000 1.035 50 L N 3.346 124.400 121.223 -0.281 0.000 2.319 50 L HA 0.220 4.561 4.340 0.002 0.000 0.280 50 L C -1.220 175.285 176.870 -0.609 0.000 1.099 50 L CA -1.505 52.946 54.840 -0.649 0.000 0.828 50 L CB 1.174 42.671 42.059 -0.936 0.000 1.150 50 L HN 0.310 nan 8.230 nan 0.000 0.442 51 P HA 0.055 nan 4.420 nan 0.000 0.255 51 P C -0.676 176.520 177.300 -0.174 0.000 1.301 51 P CA 0.335 63.265 63.100 -0.284 0.000 0.817 51 P CB -0.156 31.450 31.700 -0.156 0.000 1.259 52 F N -3.524 116.243 119.950 -0.306 0.000 2.711 52 F HA 0.591 5.120 4.527 0.003 0.000 0.313 52 F C -0.168 175.428 175.800 -0.339 0.000 1.141 52 F CA -1.847 55.958 58.000 -0.324 0.000 0.941 52 F CB 0.479 39.255 39.000 -0.372 0.000 1.349 52 F HN -0.373 nan 8.300 nan 0.000 0.464 53 S N 1.163 116.798 115.700 -0.108 0.000 2.596 53 S HA -0.065 4.406 4.470 0.002 0.000 0.298 53 S C 0.669 175.166 174.600 -0.173 0.000 1.255 53 S CA -0.088 57.993 58.200 -0.198 0.000 1.083 53 S CB -0.369 62.721 63.200 -0.183 0.000 0.837 53 S HN 0.752 nan 8.310 nan 0.000 0.499 54 Y N 4.072 124.055 120.300 -0.528 0.000 2.403 54 Y HA -0.112 4.439 4.550 0.003 0.000 0.291 54 Y C 1.840 177.640 175.900 -0.167 0.000 1.143 54 Y CA 1.902 59.729 58.100 -0.455 0.000 1.257 54 Y CB 0.010 38.014 38.460 -0.760 0.000 0.984 54 Y HN 0.739 nan 8.280 nan 0.000 0.550 55 D N 0.476 120.876 120.400 -0.000 0.000 2.182 55 D HA -0.217 4.424 4.640 0.002 0.000 0.201 55 D C 2.104 178.644 176.300 0.400 0.000 0.986 55 D CA 1.821 55.895 54.000 0.123 0.000 0.847 55 D CB -0.418 40.267 40.800 -0.191 0.000 0.942 55 D HN 0.679 nan 8.370 nan 0.000 0.467 56 I N -2.036 118.704 120.570 0.284 0.000 2.756 56 I HA -0.125 4.046 4.170 0.002 0.000 0.262 56 I C 1.783 178.142 176.117 0.404 0.000 1.225 56 I CA 0.919 62.541 61.300 0.536 0.000 1.472 56 I CB -0.253 37.994 38.000 0.411 0.000 1.094 56 I HN -0.102 nan 8.210 nan 0.000 0.454 57 L N 1.025 122.269 121.223 0.036 0.000 2.463 57 L HA 0.063 4.404 4.340 0.002 0.000 0.219 57 L C 2.735 179.628 176.870 0.039 0.000 1.088 57 L CA 0.958 55.666 54.840 -0.221 0.000 0.849 57 L CB -0.818 40.886 42.059 -0.592 0.000 1.012 57 L HN 0.371 nan 8.230 nan 0.000 0.468 58 T N -3.132 111.545 114.554 0.206 0.000 2.821 58 T HA -0.171 4.180 4.350 0.002 0.000 0.267 58 T C 1.941 176.764 174.700 0.203 0.000 1.046 58 T CA 1.657 63.908 62.100 0.252 0.000 1.139 58 T CB -0.835 68.252 68.868 0.364 0.000 0.871 58 T HN 0.408 nan 8.240 nan 0.000 0.454 59 T N 0.079 114.747 114.554 0.190 0.000 2.962 59 T HA 0.270 4.621 4.350 0.002 0.000 0.270 59 T C 2.204 176.995 174.700 0.151 0.000 1.088 59 T CA 0.783 62.928 62.100 0.076 0.000 1.127 59 T CB -0.632 68.247 68.868 0.019 0.000 0.883 59 T HN 0.522 nan 8.240 nan 0.000 0.493 60 A N 0.985 123.971 122.820 0.277 0.000 2.016 60 A HA 0.383 4.705 4.320 0.002 0.000 0.217 60 A C 1.447 179.256 177.584 0.374 0.000 1.162 60 A CA 0.253 52.557 52.037 0.445 0.000 0.662 60 A CB -0.512 18.798 19.000 0.517 0.000 0.812 60 A HN 0.426 nan 8.150 nan 0.000 0.450 66 R N 1.524 121.921 120.500 -0.172 0.000 2.339 66 R HA 0.073 4.414 4.340 0.002 0.000 0.199 66 R C 1.165 177.192 176.300 -0.455 0.000 1.018 66 R CA 0.238 55.939 56.100 -0.666 0.000 1.036 66 R CB -0.229 28.865 30.300 -2.010 0.000 0.899 66 R HN 0.414 nan 8.270 nan 0.000 0.473 67 V N 0.314 120.108 119.914 -0.200 0.000 2.490 67 V HA -0.191 3.930 4.120 0.002 0.000 0.250 67 V C 0.845 176.649 176.094 -0.483 0.000 1.061 67 V CA 1.417 63.523 62.300 -0.324 0.000 1.064 67 V CB -0.351 31.070 31.823 -0.670 0.000 0.670 67 V HN 0.110 nan 8.190 nan 0.000 0.461 68 F N 0.751 120.574 119.950 -0.212 0.000 2.733 68 F HA 0.265 4.793 4.527 0.002 0.000 0.344 68 F C 0.611 176.348 175.800 -0.105 0.000 1.179 68 F CA 0.060 57.968 58.000 -0.153 0.000 1.316 68 F CB -0.439 38.477 39.000 -0.140 0.000 1.577 68 F HN -0.019 nan 8.300 nan 0.000 0.591 69 T N -0.412 114.147 114.554 0.009 0.000 2.876 69 T HA 0.231 4.583 4.350 0.002 0.000 0.289 69 T C -0.485 174.237 174.700 0.038 0.000 1.014 69 T CA -1.066 61.036 62.100 0.004 0.000 0.986 69 T CB 2.060 70.924 68.868 -0.008 0.000 1.021 69 T HN 0.148 nan 8.240 nan 0.000 0.458 70 K N 2.572 122.965 120.400 -0.013 0.000 2.310 70 K HA 0.235 4.556 4.320 0.002 0.000 0.290 70 K C -1.365 175.192 176.600 -0.072 0.000 1.077 70 K CA -0.274 56.026 56.287 0.020 0.000 0.922 70 K CB 0.111 32.638 32.500 0.045 0.000 1.057 70 K HN 0.555 nan 8.250 nan 0.000 0.479 71 Y N 5.745 126.042 120.300 -0.005 0.000 2.335 71 Y HA 0.270 4.821 4.550 0.002 0.000 0.339 71 Y C -1.674 174.212 175.900 -0.023 0.000 0.987 71 Y CA -2.015 56.063 58.100 -0.035 0.000 1.140 71 Y CB 1.113 39.550 38.460 -0.039 0.000 1.173 71 Y HN 0.641 nan 8.280 nan 0.000 0.486 72 P HA 0.086 nan 4.420 nan 0.000 0.274 72 P C -0.065 177.276 177.300 0.069 0.000 1.237 72 P CA -0.162 62.961 63.100 0.038 0.000 0.793 72 P CB 1.166 32.852 31.700 -0.024 0.000 0.977 73 E N 0.641 120.878 120.200 0.062 0.000 2.204 73 E HA -0.187 4.164 4.350 0.002 0.000 0.195 73 E C 0.941 177.573 176.600 0.055 0.000 0.990 73 E CA 1.376 57.811 56.400 0.058 0.000 0.821 73 E CB -0.112 29.617 29.700 0.048 0.000 0.750 73 E HN 0.601 nan 8.360 nan 0.000 0.477 74 D N 0.270 120.709 120.400 0.066 0.000 2.340 74 D HA -0.036 4.605 4.640 0.002 0.000 0.220 74 D C 0.525 176.882 176.300 0.095 0.000 1.039 74 D CA 0.212 54.272 54.000 0.100 0.000 0.866 74 D CB -0.038 40.857 40.800 0.159 0.000 0.913 74 D HN 0.136 nan 8.370 nan 0.000 0.523 75 I N 1.011 121.586 120.570 0.008 0.000 2.382 75 I HA 0.278 4.449 4.170 0.002 0.000 0.286 75 I C -2.487 173.600 176.117 -0.050 0.000 1.002 75 I CA -2.529 58.728 61.300 -0.072 0.000 1.135 75 I CB 1.854 39.681 38.000 -0.290 0.000 1.288 75 I HN -0.410 nan 8.210 nan 0.000 0.448 76 P HA -0.069 nan 4.420 nan 0.000 0.261 76 P C -0.647 176.426 177.300 -0.378 0.000 1.183 76 P CA 0.135 63.143 63.100 -0.154 0.000 0.761 76 P CB 0.396 32.040 31.700 -0.093 0.000 0.785 77 D N 2.490 122.611 120.400 -0.465 0.000 2.365 77 D HA 0.004 4.646 4.640 0.002 0.000 0.237 77 D C 0.527 176.513 176.300 -0.524 0.000 1.190 77 D CA -0.249 53.261 54.000 -0.817 0.000 0.867 77 D CB 0.218 40.710 40.800 -0.514 0.000 1.050 77 D HN 0.349 nan 8.370 nan 0.000 0.491 78 Y N 4.115 123.931 120.300 -0.807 0.000 2.314 78 Y HA -0.122 4.430 4.550 0.002 0.000 0.293 78 Y C 1.082 176.526 175.900 -0.760 0.000 1.129 78 Y CA 1.474 59.094 58.100 -0.800 0.000 1.201 78 Y CB 0.041 37.850 38.460 -1.085 0.000 0.999 78 Y HN 0.352 nan 8.280 nan 0.000 0.541 79 F N -0.291 119.487 119.950 -0.286 0.000 2.262 79 F HA 0.054 4.583 4.527 0.002 0.000 0.292 79 F C 2.186 177.977 175.800 -0.015 0.000 1.081 79 F CA 0.942 58.761 58.000 -0.303 0.000 1.355 79 F CB -0.556 38.244 39.000 -0.333 0.000 1.069 79 F HN -0.244 nan 8.300 nan 0.000 0.506 80 K N 0.279 120.731 120.400 0.087 0.000 2.062 80 K HA -0.149 4.172 4.320 0.002 0.000 0.205 80 K C 2.000 178.683 176.600 0.138 0.000 1.051 80 K CA 1.164 57.520 56.287 0.115 0.000 0.941 80 K CB -0.356 32.129 32.500 -0.025 0.000 0.719 80 K HN 0.330 nan 8.250 nan 0.000 0.440 81 Q N 0.467 120.251 119.800 -0.026 0.000 2.248 81 Q HA -0.154 4.188 4.340 0.002 0.000 0.208 81 Q C 2.070 178.037 176.000 -0.056 0.000 0.984 81 Q CA 1.803 57.568 55.803 -0.064 0.000 0.875 81 Q CB -0.116 28.516 28.738 -0.176 0.000 0.910 81 Q HN 0.329 nan 8.270 nan 0.000 0.433 82 S N -0.725 114.925 115.700 -0.083 0.000 2.515 82 S HA -0.018 4.453 4.470 0.002 0.000 0.231 82 S C 0.380 174.883 174.600 -0.162 0.000 0.987 82 S CA -0.077 58.014 58.200 -0.182 0.000 0.936 82 S CB -0.051 62.977 63.200 -0.287 0.000 0.766 82 S HN 0.094 nan 8.310 nan 0.000 0.528 83 F N 2.361 122.355 119.950 0.074 0.000 2.378 83 F HA 0.437 4.965 4.527 0.002 0.000 0.325 83 F C -0.940 174.894 175.800 0.057 0.000 1.097 83 F CA -2.223 55.843 58.000 0.110 0.000 1.079 83 F CB 0.908 40.021 39.000 0.190 0.000 1.240 83 F HN -0.108 nan 8.300 nan 0.000 0.519 84 P HA -0.113 nan 4.420 nan 0.000 0.219 84 P C 0.745 178.141 177.300 0.159 0.000 1.150 84 P CA 1.368 64.633 63.100 0.275 0.000 0.814 84 P CB 0.235 32.021 31.700 0.143 0.000 0.787 85 E N 0.225 120.422 120.200 -0.005 0.000 2.070 85 E HA 0.039 4.390 4.350 0.002 0.000 0.197 85 E C 1.529 177.986 176.600 -0.239 0.000 1.004 85 E CA 1.647 57.999 56.400 -0.079 0.000 0.805 85 E CB -0.915 28.736 29.700 -0.082 0.000 0.744 85 E HN 0.398 nan 8.360 nan 0.000 0.451 86 G N -0.826 107.608 108.800 -0.611 0.000 2.445 86 G HA2 -0.076 3.885 3.960 0.002 0.000 0.212 86 G HA3 -0.076 3.885 3.960 0.002 0.000 0.212 86 G C -0.957 173.701 174.900 -0.402 0.000 1.217 86 G CA -0.337 44.075 45.100 -1.147 0.000 1.002 86 G HN 0.500 nan 8.290 nan 0.000 0.574 87 Y N -1.620 118.500 120.300 -0.300 0.000 2.713 87 Y HA 0.789 5.340 4.550 0.002 0.000 0.335 87 Y C -0.127 175.814 175.900 0.069 0.000 1.222 87 Y CA -0.281 57.793 58.100 -0.043 0.000 1.061 87 Y CB 0.753 39.267 38.460 0.091 0.000 1.314 87 Y HN 1.743 nan 8.280 nan 0.000 0.453 88 S N 0.807 116.640 115.700 0.222 0.000 2.667 88 S HA 0.846 5.317 4.470 0.002 0.000 0.292 88 S C -1.498 173.347 174.600 0.409 0.000 1.126 88 S CA -0.704 57.535 58.200 0.064 0.000 0.881 88 S CB 2.281 65.462 63.200 -0.032 0.000 1.132 88 S HN 1.379 nan 8.310 nan 0.000 0.492 89 W N -0.460 120.949 121.300 0.181 0.000 3.083 89 W HA 0.751 5.412 4.660 0.002 0.000 0.333 89 W C -1.577 174.929 176.519 -0.022 0.000 1.217 89 W CA -0.691 56.725 57.345 0.118 0.000 1.170 89 W CB 0.969 30.544 29.460 0.191 0.000 1.437 89 W HN 0.697 nan 8.180 nan 0.000 0.557 90 E N 1.786 122.161 120.200 0.292 0.000 2.256 90 E HA 0.473 4.825 4.350 0.002 0.000 0.268 90 E C -1.231 175.441 176.600 0.119 0.000 0.877 90 E CA -0.963 55.524 56.400 0.145 0.000 0.757 90 E CB 3.624 33.336 29.700 0.021 0.000 1.183 90 E HN 0.404 nan 8.360 nan 0.000 0.418 91 R N 1.216 121.776 120.500 0.101 0.000 2.673 91 R HA 0.459 4.800 4.340 0.002 0.000 0.281 91 R C -1.395 174.814 176.300 -0.152 0.000 0.991 91 R CA -0.429 55.637 56.100 -0.057 0.000 0.896 91 R CB 1.787 32.053 30.300 -0.057 0.000 1.201 91 R HN 0.593 nan 8.270 nan 0.000 0.457 92 T N 1.427 115.850 114.554 -0.218 0.000 2.824 92 T HA 0.484 4.836 4.350 0.002 0.000 0.282 92 T C -0.145 174.350 174.700 -0.341 0.000 0.993 92 T CA -0.856 61.103 62.100 -0.235 0.000 0.967 92 T CB 1.210 69.982 68.868 -0.160 0.000 0.960 92 T HN 0.439 nan 8.240 nan 0.000 0.441 93 M N 3.184 122.558 119.600 -0.376 0.000 2.066 93 M HA 0.342 4.824 4.480 0.002 0.000 0.340 93 M C -0.501 175.584 176.300 -0.358 0.000 1.053 93 M CA -0.453 54.558 55.300 -0.481 0.000 0.983 93 M CB 1.709 34.000 32.600 -0.515 0.000 1.520 93 M HN 0.646 nan 8.290 nan 0.000 0.428 94 T N 3.969 118.333 114.554 -0.315 0.000 2.821 94 T HA 0.504 4.855 4.350 0.002 0.000 0.307 94 T C -0.492 174.085 174.700 -0.204 0.000 1.034 94 T CA -0.354 61.636 62.100 -0.185 0.000 0.953 94 T CB 0.072 68.882 68.868 -0.098 0.000 0.968 94 T HN 0.236 nan 8.240 nan 0.000 0.462 95 F N 2.143 122.096 119.950 0.005 0.000 2.389 95 F HA 0.229 4.756 4.527 0.002 0.000 0.337 95 F C 1.982 177.781 175.800 -0.002 0.000 1.112 95 F CA -0.966 57.022 58.000 -0.019 0.000 1.192 95 F CB 0.857 39.902 39.000 0.075 0.000 1.185 95 F HN 0.638 nan 8.300 nan 0.000 0.552 96 E N -0.173 120.117 120.200 0.151 0.000 2.265 96 E HA -0.219 4.133 4.350 0.002 0.000 0.196 96 E C 0.425 177.144 176.600 0.199 0.000 0.996 96 E CA 1.483 57.970 56.400 0.144 0.000 0.832 96 E CB -0.439 29.337 29.700 0.127 0.000 0.756 96 E HN 0.674 nan 8.360 nan 0.000 0.491 97 D N 0.248 120.834 120.400 0.311 0.000 2.395 97 D HA 0.103 4.744 4.640 0.002 0.000 0.226 97 D C -0.047 176.347 176.300 0.157 0.000 1.146 97 D CA -0.354 53.790 54.000 0.241 0.000 0.830 97 D CB 0.397 41.365 40.800 0.281 0.000 0.958 97 D HN 0.054 nan 8.370 nan 0.000 0.501 98 K N -1.468 119.010 120.400 0.129 0.000 3.553 98 K HA -0.084 4.237 4.320 0.002 0.000 0.303 98 K C 0.849 177.427 176.600 -0.036 0.000 1.327 98 K CA 0.887 57.201 56.287 0.045 0.000 0.983 98 K CB -1.874 30.639 32.500 0.021 0.000 1.275 98 K HN 0.422 nan 8.250 nan 0.000 0.453 99 G N 0.501 109.270 108.800 -0.052 0.000 2.432 99 G HA2 0.426 4.387 3.960 0.002 0.000 0.239 99 G HA3 0.426 4.387 3.960 0.002 0.000 0.239 99 G C -0.192 174.591 174.900 -0.194 0.000 1.291 99 G CA 0.013 44.798 45.100 -0.525 0.000 0.863 99 G HN 0.184 nan 8.290 nan 0.000 0.560 100 I N 0.057 120.400 120.570 -0.379 0.000 2.802 100 I HA 0.327 4.498 4.170 0.002 0.000 0.298 100 I C -0.676 175.396 176.117 -0.074 0.000 1.176 100 I CA -0.667 60.576 61.300 -0.094 0.000 1.025 100 I CB 2.676 40.608 38.000 -0.114 0.000 1.243 100 I HN 0.417 nan 8.210 nan 0.000 0.424 101 C N 2.419 121.697 119.300 -0.036 0.000 2.547 101 C HA 0.728 5.189 4.460 0.002 0.000 0.313 101 C C 0.074 174.889 174.990 -0.291 0.000 1.191 101 C CA -0.649 58.247 59.018 -0.202 0.000 1.474 101 C CB 1.577 29.188 27.740 -0.216 0.000 2.081 101 C HN 0.787 nan 8.230 nan 0.000 0.476 102 T N 0.431 114.783 114.554 -0.336 0.000 2.807 102 T HA 0.856 5.208 4.350 0.002 0.000 0.279 102 T C -0.965 173.556 174.700 -0.298 0.000 0.993 102 T CA -0.413 61.532 62.100 -0.258 0.000 0.970 102 T CB 0.731 69.496 68.868 -0.172 0.000 0.950 102 T HN 0.405 nan 8.240 nan 0.000 0.441 103 I N 2.662 123.121 120.570 -0.186 0.000 2.569 103 I HA 0.514 4.685 4.170 0.002 0.000 0.290 103 I C -0.239 175.828 176.117 -0.083 0.000 1.088 103 I CA -1.016 60.219 61.300 -0.107 0.000 1.047 103 I CB 2.408 40.441 38.000 0.056 0.000 1.237 103 I HN 0.699 nan 8.210 nan 0.000 0.421 104 R N 3.558 123.942 120.500 -0.193 0.000 2.513 104 R HA 0.843 5.185 4.340 0.002 0.000 0.301 104 R C -0.852 175.145 176.300 -0.506 0.000 0.968 104 R CA -0.799 55.122 56.100 -0.298 0.000 0.872 104 R CB 2.047 32.239 30.300 -0.180 0.000 1.177 104 R HN 0.589 nan 8.270 nan 0.000 0.444 105 S N 1.657 116.842 115.700 -0.858 0.000 2.571 105 S HA 0.200 4.672 4.470 0.002 0.000 0.284 105 S C -1.222 172.947 174.600 -0.719 0.000 1.128 105 S CA -0.863 56.770 58.200 -0.944 0.000 0.970 105 S CB 1.745 63.978 63.200 -1.611 0.000 1.039 105 S HN 0.665 nan 8.310 nan 0.000 0.485 106 D N 3.910 124.036 120.400 -0.457 0.000 2.198 106 D HA 0.355 4.996 4.640 0.002 0.000 0.245 106 D C -0.675 175.429 176.300 -0.327 0.000 1.079 106 D CA -0.374 53.430 54.000 -0.327 0.000 0.854 106 D CB 0.894 41.578 40.800 -0.194 0.000 1.148 106 D HN 0.526 nan 8.370 nan 0.000 0.456 107 I N 3.451 123.831 120.570 -0.317 0.000 2.420 107 I HA 0.138 4.310 4.170 0.002 0.000 0.282 107 I C 0.411 176.558 176.117 0.050 0.000 1.019 107 I CA -0.649 60.544 61.300 -0.177 0.000 1.130 107 I CB 0.636 38.380 38.000 -0.426 0.000 1.262 107 I HN 0.244 nan 8.210 nan 0.000 0.454 108 S N 6.264 122.118 115.700 0.256 0.000 2.726 108 S HA 0.854 5.325 4.470 0.002 0.000 0.308 108 S C -0.808 174.139 174.600 0.578 0.000 1.115 108 S CA -0.827 57.601 58.200 0.381 0.000 0.965 108 S CB 2.844 66.192 63.200 0.246 0.000 1.145 108 S HN 0.413 nan 8.310 nan 0.000 0.532 109 L N 0.808 122.313 121.223 0.469 0.000 2.372 109 L HA 0.559 4.900 4.340 0.002 0.000 0.274 109 L C -0.672 176.246 176.870 0.079 0.000 0.988 109 L CA -0.216 54.725 54.840 0.168 0.000 0.833 109 L CB 1.548 43.623 42.059 0.027 0.000 1.236 109 L HN 0.944 nan 8.230 nan 0.000 0.410 110 E N 4.432 124.646 120.200 0.023 0.000 2.035 110 E HA 0.507 4.858 4.350 0.002 0.000 0.271 110 E C 0.690 177.261 176.600 -0.048 0.000 0.953 110 E CA 0.447 56.847 56.400 0.000 0.000 0.777 110 E CB 0.555 30.256 29.700 0.002 0.000 1.104 110 E HN 0.949 nan 8.360 nan 0.000 0.408 111 G N 5.076 113.847 108.800 -0.048 0.000 2.601 111 G HA2 -0.373 3.588 3.960 0.002 0.000 0.306 111 G HA3 -0.373 3.588 3.960 0.002 0.000 0.306 111 G C 0.466 175.295 174.900 -0.119 0.000 1.172 111 G CA 0.479 45.543 45.100 -0.060 0.000 0.966 111 G HN 0.730 nan 8.290 nan 0.000 0.542 112 D N 0.291 120.620 120.400 -0.119 0.000 2.462 112 D HA 0.330 4.971 4.640 0.002 0.000 0.221 112 D C 0.300 176.474 176.300 -0.209 0.000 1.173 112 D CA 0.541 54.441 54.000 -0.166 0.000 0.831 112 D CB -0.193 40.565 40.800 -0.071 0.000 1.001 112 D HN 0.649 nan 8.370 nan 0.000 0.499 113 C N 0.968 120.142 119.300 -0.210 0.000 2.369 113 C HA 0.615 5.076 4.460 0.002 0.000 0.322 113 C C -0.818 174.080 174.990 -0.153 0.000 1.258 113 C CA -0.837 58.112 59.018 -0.115 0.000 1.487 113 C CB -0.368 27.383 27.740 0.018 0.000 2.165 113 C HN 0.130 nan 8.230 nan 0.000 0.483 114 F N 5.290 125.325 119.950 0.142 0.000 2.438 114 F HA 0.418 4.946 4.527 0.002 0.000 0.356 114 F C 0.068 176.022 175.800 0.256 0.000 1.099 114 F CA -0.202 57.904 58.000 0.176 0.000 1.185 114 F CB 0.498 39.599 39.000 0.168 0.000 1.115 114 F HN 0.571 nan 8.300 nan 0.000 0.526 115 F N 4.031 124.142 119.950 0.269 0.000 2.415 115 F HA 0.450 4.978 4.527 0.002 0.000 0.348 115 F C -0.691 175.211 175.800 0.171 0.000 1.119 115 F CA -0.851 57.258 58.000 0.182 0.000 1.069 115 F CB 0.870 39.937 39.000 0.111 0.000 1.124 115 F HN 0.449 nan 8.300 nan 0.000 0.472 116 Q N 4.942 124.404 119.800 -0.564 0.000 2.339 116 Q HA 0.267 4.608 4.340 0.002 0.000 0.268 116 Q C -1.330 174.258 176.000 -0.686 0.000 1.027 116 Q CA -0.715 54.815 55.803 -0.456 0.000 0.759 116 Q CB 1.588 30.266 28.738 -0.100 0.000 1.244 116 Q HN 0.617 nan 8.270 nan 0.000 0.464 117 N N 1.825 120.127 118.700 -0.664 0.000 2.476 117 N HA 0.399 5.140 4.740 0.002 0.000 0.257 117 N C -1.603 173.758 175.510 -0.247 0.000 0.970 117 N CA -0.318 52.459 53.050 -0.455 0.000 0.938 117 N CB 1.290 39.537 38.487 -0.400 0.000 1.144 117 N HN 0.235 nan 8.380 nan 0.000 0.500 118 V N 4.151 123.991 119.914 -0.122 0.000 2.448 118 V HA 0.538 4.659 4.120 0.002 0.000 0.295 118 V C -0.199 175.877 176.094 -0.029 0.000 1.025 118 V CA -0.966 61.266 62.300 -0.113 0.000 0.859 118 V CB 1.322 33.122 31.823 -0.039 0.000 0.988 118 V HN 0.595 nan 8.190 nan 0.000 0.431 119 R N 4.045 124.512 120.500 -0.055 0.000 2.295 119 R HA 0.570 4.911 4.340 0.002 0.000 0.324 119 R C -1.485 174.836 176.300 0.034 0.000 0.968 119 R CA -0.423 55.668 56.100 -0.015 0.000 0.837 119 R CB 1.653 31.928 30.300 -0.041 0.000 1.133 119 R HN 0.610 nan 8.270 nan 0.000 0.450 120 F N 2.666 122.563 119.950 -0.087 0.000 2.403 120 F HA 0.364 4.893 4.527 0.002 0.000 0.355 120 F C -0.462 175.318 175.800 -0.033 0.000 1.119 120 F CA -0.840 57.146 58.000 -0.024 0.000 1.007 120 F CB 1.654 40.684 39.000 0.049 0.000 1.194 120 F HN 0.521 nan 8.300 nan 0.000 0.443 121 K N 4.849 125.125 120.400 -0.206 0.000 2.367 121 K HA 0.634 4.956 4.320 0.002 0.000 0.263 121 K C -0.440 176.043 176.600 -0.196 0.000 1.000 121 K CA -0.549 55.674 56.287 -0.106 0.000 0.891 121 K CB 1.247 33.690 32.500 -0.095 0.000 1.117 121 K HN 0.794 nan 8.250 nan 0.000 0.443 122 G N 2.191 111.018 108.800 0.045 0.000 2.415 122 G HA2 0.577 4.539 3.960 0.002 0.000 0.327 122 G HA3 0.577 4.539 3.960 0.002 0.000 0.327 122 G C -0.881 174.082 174.900 0.105 0.000 1.182 122 G CA -0.491 44.689 45.100 0.134 0.000 0.924 122 G HN 0.615 nan 8.290 nan 0.000 0.470 123 T N -0.874 113.659 114.554 -0.035 0.000 2.816 123 T HA 0.500 4.851 4.350 0.002 0.000 0.299 123 T C 0.317 174.859 174.700 -0.264 0.000 1.230 123 T CA -0.786 61.273 62.100 -0.067 0.000 1.007 123 T CB 1.831 70.666 68.868 -0.054 0.000 1.289 123 T HN 0.654 nan 8.240 nan 0.000 0.508 124 N N -0.671 117.947 118.700 -0.137 0.000 2.850 124 N HA -0.146 4.595 4.740 0.002 0.000 0.249 124 N C -1.102 174.299 175.510 -0.181 0.000 1.060 124 N CA 0.145 53.105 53.050 -0.150 0.000 0.825 124 N CB -0.929 37.460 38.487 -0.162 0.000 1.132 124 N HN 0.600 nan 8.380 nan 0.000 0.564 125 F N 1.739 121.684 119.950 -0.008 0.000 2.495 125 F HA 0.303 4.831 4.527 0.003 0.000 0.365 125 F C -1.410 174.377 175.800 -0.021 0.000 1.090 125 F CA -1.317 56.667 58.000 -0.027 0.000 1.235 125 F CB 0.136 39.086 39.000 -0.084 0.000 1.119 125 F HN -0.055 nan 8.300 nan 0.000 0.562 126 P HA 0.044 nan 4.420 nan 0.000 0.267 126 P C -1.886 175.450 177.300 0.060 0.000 1.205 126 P CA -1.046 62.104 63.100 0.083 0.000 0.765 126 P CB 0.320 32.056 31.700 0.061 0.000 0.828 127 P HA -0.201 nan 4.420 nan 0.000 0.216 127 P C 0.605 177.902 177.300 -0.005 0.000 1.150 127 P CA 1.698 64.812 63.100 0.023 0.000 0.837 127 P CB -0.204 31.509 31.700 0.022 0.000 0.786 128 N N -0.346 118.349 118.700 -0.009 0.000 2.461 128 N HA 0.043 4.784 4.740 0.002 0.000 0.188 128 N C 1.126 176.601 175.510 -0.059 0.000 1.134 128 N CA 0.315 53.348 53.050 -0.028 0.000 0.878 128 N CB -1.108 37.368 38.487 -0.018 0.000 0.972 128 N HN 0.059 nan 8.380 nan 0.000 0.456 129 G N 0.769 109.528 108.800 -0.068 0.000 2.537 129 G HA2 0.291 4.252 3.960 0.002 0.000 0.273 129 G HA3 0.291 4.252 3.960 0.002 0.000 0.273 129 G C -1.420 173.338 174.900 -0.237 0.000 1.189 129 G CA -1.258 43.757 45.100 -0.143 0.000 0.881 129 G HN -0.009 nan 8.290 nan 0.000 0.535 130 P HA -0.078 nan 4.420 nan 0.000 0.220 130 P C 1.870 178.942 177.300 -0.380 0.000 1.148 130 P CA 0.420 63.270 63.100 -0.417 0.000 0.803 130 P CB 0.210 31.543 31.700 -0.613 0.000 0.782 131 V N -0.046 119.601 119.914 -0.445 0.000 2.283 131 V HA -0.193 3.928 4.120 0.002 0.000 0.243 131 V C 2.643 178.542 176.094 -0.325 0.000 1.039 131 V CA 1.739 63.758 62.300 -0.468 0.000 1.016 131 V CB -1.018 30.241 31.823 -0.941 0.000 0.650 131 V HN 0.019 nan 8.190 nan 0.000 0.449 132 M N -0.609 118.832 119.600 -0.265 0.000 2.254 132 M HA -0.041 4.441 4.480 0.002 0.000 0.265 132 M C 1.910 178.148 176.300 -0.103 0.000 1.066 132 M CA 1.303 56.525 55.300 -0.129 0.000 1.123 132 M CB -1.050 31.510 32.600 -0.067 0.000 1.388 132 M HN 0.335 nan 8.290 nan 0.000 0.425 133 Q N 0.792 120.517 119.800 -0.126 0.000 2.365 133 Q HA 0.071 4.413 4.340 0.002 0.000 0.203 133 Q C -0.237 175.693 176.000 -0.116 0.000 0.929 133 Q CA 0.012 55.751 55.803 -0.106 0.000 0.948 133 Q CB -0.046 28.631 28.738 -0.102 0.000 1.043 133 Q HN 0.480 nan 8.270 nan 0.000 0.505 134 K N 1.134 121.449 120.400 -0.141 0.000 3.451 134 K HA -0.168 4.153 4.320 0.002 0.000 0.273 134 K C 0.119 176.644 176.600 -0.126 0.000 0.944 134 K CA 0.361 56.562 56.287 -0.143 0.000 0.734 134 K CB -0.567 31.860 32.500 -0.121 0.000 1.437 134 K HN 0.031 nan 8.250 nan 0.000 0.454 135 K N 0.088 120.397 120.400 -0.152 0.000 2.455 135 K HA 0.034 4.356 4.320 0.002 0.000 0.206 135 K C 0.607 177.126 176.600 -0.135 0.000 1.027 135 K CA 0.312 56.519 56.287 -0.133 0.000 1.113 135 K CB 0.843 33.258 32.500 -0.142 0.000 0.850 135 K HN 0.543 nan 8.250 nan 0.000 0.503 136 T N -2.251 112.215 114.554 -0.146 0.000 2.922 136 T HA 0.485 4.836 4.350 0.002 0.000 0.285 136 T C 1.302 175.937 174.700 -0.109 0.000 1.005 136 T CA -0.689 61.327 62.100 -0.141 0.000 1.061 136 T CB 1.365 70.121 68.868 -0.188 0.000 1.007 136 T HN -0.042 nan 8.240 nan 0.000 0.502 137 L N 0.333 121.497 121.223 -0.098 0.000 2.515 137 L HA 0.436 4.778 4.340 0.002 0.000 0.202 137 L C 0.799 177.648 176.870 -0.035 0.000 1.056 137 L CA -0.064 54.745 54.840 -0.052 0.000 0.847 137 L CB -0.015 42.017 42.059 -0.045 0.000 1.131 137 L HN 0.859 nan 8.230 nan 0.000 0.484 138 K N -1.508 118.854 120.400 -0.063 0.000 2.625 138 K HA 0.199 4.521 4.320 0.002 0.000 0.284 138 K C -2.111 174.469 176.600 -0.033 0.000 0.984 138 K CA -0.816 55.466 56.287 -0.008 0.000 0.865 138 K CB 0.461 33.005 32.500 0.075 0.000 1.468 138 K HN -0.191 nan 8.250 nan 0.000 0.407 139 W N 2.145 123.503 121.300 0.097 0.000 2.218 139 W HA 0.184 4.845 4.660 0.001 0.000 0.326 139 W C 0.453 177.016 176.519 0.074 0.000 1.276 139 W CA -0.116 57.279 57.345 0.083 0.000 1.210 139 W CB 0.695 30.187 29.460 0.053 0.000 1.143 139 W HN 0.323 nan 8.180 nan 0.000 0.563 140 E N 4.276 124.687 120.200 0.352 0.000 2.398 140 E HA 0.057 4.408 4.350 0.002 0.000 0.263 140 E C -1.777 174.928 176.600 0.175 0.000 1.046 140 E CA -1.374 55.166 56.400 0.234 0.000 0.908 140 E CB -0.186 29.635 29.700 0.202 0.000 0.963 140 E HN 0.084 nan 8.360 nan 0.000 0.431 141 P HA -0.041 nan 4.420 nan 0.000 0.268 141 P C -0.441 176.880 177.300 0.035 0.000 1.208 141 P CA 0.105 63.252 63.100 0.077 0.000 0.777 141 P CB 0.637 32.375 31.700 0.063 0.000 0.875 142 S N -0.072 115.639 115.700 0.020 0.000 2.697 142 S HA 0.684 5.156 4.470 0.002 0.000 0.289 142 S C -0.848 173.771 174.600 0.033 0.000 1.149 142 S CA -0.637 57.556 58.200 -0.011 0.000 0.850 142 S CB 1.396 64.525 63.200 -0.119 0.000 1.151 142 S HN 0.335 nan 8.310 nan 0.000 0.491 143 T N 1.303 115.871 114.554 0.024 0.000 2.847 143 T HA 0.473 4.824 4.350 0.002 0.000 0.291 143 T C -1.068 173.694 174.700 0.104 0.000 0.998 143 T CA -0.426 61.710 62.100 0.060 0.000 0.967 143 T CB 1.235 70.114 68.868 0.018 0.000 0.954 143 T HN 0.727 nan 8.240 nan 0.000 0.441 144 E N 2.879 123.168 120.200 0.148 0.000 2.197 144 E HA 0.345 4.696 4.350 0.002 0.000 0.281 144 E C -0.468 176.190 176.600 0.096 0.000 0.995 144 E CA -0.864 55.611 56.400 0.125 0.000 0.808 144 E CB 0.660 30.493 29.700 0.221 0.000 1.093 144 E HN 0.203 nan 8.360 nan 0.000 0.394 145 K N 5.120 125.547 120.400 0.044 0.000 2.206 145 K HA 0.333 4.654 4.320 0.002 0.000 0.264 145 K C -1.494 175.030 176.600 -0.126 0.000 0.967 145 K CA -0.682 55.540 56.287 -0.109 0.000 0.844 145 K CB 0.638 33.111 32.500 -0.046 0.000 1.099 145 K HN 0.479 nan 8.250 nan 0.000 0.441 146 L N 4.978 126.021 121.223 -0.301 0.000 2.362 146 L HA 0.525 4.866 4.340 0.002 0.000 0.271 146 L C -0.121 176.645 176.870 -0.173 0.000 1.002 146 L CA -0.723 53.972 54.840 -0.243 0.000 0.818 146 L CB 1.768 43.585 42.059 -0.403 0.000 1.298 146 L HN 0.734 nan 8.230 nan 0.000 0.420 147 H N 0.389 119.345 119.070 -0.188 0.000 3.037 147 H HA 0.624 5.181 4.556 0.002 0.000 0.355 147 H C -1.589 173.675 175.328 -0.107 0.000 1.263 147 H CA -0.959 55.011 56.048 -0.129 0.000 1.129 147 H CB 1.151 30.852 29.762 -0.102 0.000 1.861 147 H HN 0.278 nan 8.280 nan 0.000 0.546 148 V N 1.985 121.832 119.914 -0.112 0.000 2.509 148 V HA 0.423 4.544 4.120 0.002 0.000 0.284 148 V C 0.279 176.323 176.094 -0.083 0.000 1.047 148 V CA -0.372 61.829 62.300 -0.165 0.000 0.952 148 V CB 0.995 32.768 31.823 -0.083 0.000 0.988 148 V HN 0.800 nan 8.190 nan 0.000 0.469 149 R N 3.050 123.472 120.500 -0.130 0.000 2.515 149 R HA 0.435 4.777 4.340 0.002 0.000 0.291 149 R C -0.584 175.694 176.300 -0.035 0.000 1.046 149 R CA -0.373 55.706 56.100 -0.036 0.000 0.914 149 R CB 0.640 30.919 30.300 -0.036 0.000 1.191 149 R HN 0.682 nan 8.270 nan 0.000 0.435 150 D N 3.614 124.011 120.400 -0.005 0.000 2.772 150 D HA -0.152 4.489 4.640 0.002 0.000 0.233 150 D C 0.783 177.082 176.300 -0.002 0.000 1.143 150 D CA 2.413 56.412 54.000 -0.002 0.000 0.700 150 D CB -0.898 39.900 40.800 -0.002 0.000 1.076 150 D HN 1.086 nan 8.370 nan 0.000 0.430 151 G N -1.877 106.921 108.800 -0.003 0.000 2.189 151 G HA2 -0.324 3.637 3.960 0.002 0.000 0.267 151 G HA3 -0.324 3.637 3.960 0.002 0.000 0.267 151 G C 0.409 175.321 174.900 0.020 0.000 0.975 151 G CA 0.735 45.841 45.100 0.011 0.000 0.644 151 G HN 0.549 nan 8.290 nan 0.000 0.537 152 L N -0.952 120.256 121.223 -0.026 0.000 2.331 152 L HA 0.826 5.167 4.340 0.002 0.000 0.268 152 L C 0.120 176.846 176.870 -0.240 0.000 1.015 152 L CA -1.391 53.419 54.840 -0.049 0.000 0.807 152 L CB 1.469 43.521 42.059 -0.012 0.000 1.293 152 L HN 0.076 nan 8.230 nan 0.000 0.451 153 L N 1.165 122.142 121.223 -0.410 0.000 2.296 153 L HA 0.548 4.889 4.340 0.002 0.000 0.286 153 L C -0.711 176.065 176.870 -0.156 0.000 1.023 153 L CA -0.192 54.359 54.840 -0.482 0.000 0.812 153 L CB 1.586 43.032 42.059 -1.021 0.000 1.223 153 L HN 0.189 nan 8.230 nan 0.000 0.421 154 V N 4.175 123.926 119.914 -0.270 0.000 2.555 154 V HA 0.855 4.976 4.120 0.002 0.000 0.302 154 V C 0.435 176.469 176.094 -0.101 0.000 1.038 154 V CA -0.420 61.741 62.300 -0.232 0.000 0.887 154 V CB 1.451 33.019 31.823 -0.425 0.000 0.991 154 V HN 0.891 nan 8.190 nan 0.000 0.434 155 G N 2.663 111.484 108.800 0.036 0.000 2.513 155 G HA2 0.678 4.639 3.960 0.002 0.000 0.317 155 G HA3 0.678 4.639 3.960 0.002 0.000 0.317 155 G C -1.136 173.798 174.900 0.057 0.000 1.277 155 G CA -0.664 44.500 45.100 0.107 0.000 0.955 155 G HN 0.691 nan 8.290 nan 0.000 0.484 156 N N -0.339 118.400 118.700 0.066 0.000 2.240 156 N HA 0.735 5.477 4.740 0.002 0.000 0.302 156 N C -0.986 174.546 175.510 0.036 0.000 1.106 156 N CA -0.600 52.481 53.050 0.053 0.000 0.778 156 N CB 2.606 41.123 38.487 0.051 0.000 1.431 156 N HN 0.427 nan 8.380 nan 0.000 0.479 157 I N 0.471 121.050 120.570 0.016 0.000 2.644 157 I HA 0.312 4.484 4.170 0.002 0.000 0.291 157 I C -1.075 174.989 176.117 -0.089 0.000 1.180 157 I CA -0.941 60.317 61.300 -0.069 0.000 1.040 157 I CB 1.968 39.825 38.000 -0.238 0.000 1.255 157 I HN 0.323 nan 8.210 nan 0.000 0.422 158 N N 7.096 125.747 118.700 -0.081 0.000 2.439 158 N HA 0.364 5.105 4.740 0.002 0.000 0.243 158 N C -0.733 174.703 175.510 -0.124 0.000 1.088 158 N CA -0.261 52.744 53.050 -0.074 0.000 0.940 158 N CB 1.028 39.492 38.487 -0.039 0.000 1.180 158 N HN 0.425 nan 8.380 nan 0.000 0.505 159 M N 1.229 120.730 119.600 -0.165 0.000 2.409 159 M HA 0.565 5.047 4.480 0.002 0.000 0.329 159 M C 0.039 176.417 176.300 0.129 0.000 1.180 159 M CA -0.856 54.351 55.300 -0.156 0.000 1.053 159 M CB 1.580 33.833 32.600 -0.578 0.000 1.586 159 M HN 0.378 nan 8.290 nan 0.000 0.461 160 A N 3.028 126.029 122.820 0.300 0.000 2.427 160 A HA 0.769 5.090 4.320 0.002 0.000 0.298 160 A C -1.404 176.390 177.584 0.350 0.000 1.036 160 A CA -0.667 51.553 52.037 0.304 0.000 0.701 160 A CB 1.254 20.371 19.000 0.195 0.000 1.250 160 A HN 0.800 nan 8.150 nan 0.000 0.412 161 L N 2.835 124.140 121.223 0.136 0.000 2.265 161 L HA 0.366 4.708 4.340 0.002 0.000 0.289 161 L C -0.177 176.703 176.870 0.016 0.000 1.033 161 L CA -0.815 53.974 54.840 -0.085 0.000 0.814 161 L CB 1.374 43.281 42.059 -0.253 0.000 1.203 161 L HN 0.753 nan 8.230 nan 0.000 0.423 162 L N 5.159 126.349 121.223 -0.054 0.000 2.499 162 L HA 0.207 4.548 4.340 0.002 0.000 0.273 162 L C -0.514 176.260 176.870 -0.161 0.000 1.195 162 L CA 0.691 55.387 54.840 -0.240 0.000 0.882 162 L CB 0.280 42.232 42.059 -0.178 0.000 1.133 162 L HN 0.406 nan 8.230 nan 0.000 0.483 163 L N 4.284 125.404 121.223 -0.172 0.000 2.343 163 L HA 0.386 4.728 4.340 0.002 0.000 0.275 163 L C 0.500 177.311 176.870 -0.099 0.000 1.056 163 L CA -0.706 54.067 54.840 -0.111 0.000 0.804 163 L CB 1.332 43.342 42.059 -0.082 0.000 1.203 163 L HN 0.663 nan 8.230 nan 0.000 0.440 164 E N 1.304 121.453 120.200 -0.085 0.000 2.465 164 E HA 0.054 4.405 4.350 0.002 0.000 0.260 164 E C 0.931 177.494 176.600 -0.062 0.000 0.980 164 E CA 1.003 57.363 56.400 -0.067 0.000 0.927 164 E CB 0.374 30.035 29.700 -0.064 0.000 0.934 164 E HN 0.823 nan 8.360 nan 0.000 0.459 165 G N 2.728 111.497 108.800 -0.051 0.000 2.179 165 G HA2 -0.229 3.733 3.960 0.002 0.000 0.260 165 G HA3 -0.229 3.733 3.960 0.002 0.000 0.260 165 G C 0.542 175.416 174.900 -0.043 0.000 0.977 165 G CA 0.084 45.159 45.100 -0.042 0.000 0.641 165 G HN 1.415 nan 8.290 nan 0.000 0.533 166 G N -1.734 107.029 108.800 -0.062 0.000 2.699 166 G HA2 0.536 4.497 3.960 0.002 0.000 0.686 166 G HA3 0.536 4.497 3.960 0.002 0.000 0.686 166 G C 1.043 175.897 174.900 -0.078 0.000 1.301 166 G CA 0.881 45.937 45.100 -0.073 0.000 0.816 166 G HN 2.692 nan 8.290 nan 0.000 0.595 167 G N -0.597 108.141 108.800 -0.102 0.000 2.712 167 G HA2 0.405 4.366 3.960 0.002 0.000 0.683 167 G HA3 0.405 4.366 3.960 0.002 0.000 0.683 167 G C -0.652 174.134 174.900 -0.190 0.000 1.320 167 G CA 0.549 45.625 45.100 -0.039 0.000 0.847 167 G HN 2.065 nan 8.290 nan 0.000 0.553 168 H N -1.363 117.752 119.070 0.075 0.000 2.637 168 H HA 0.614 5.171 4.556 0.002 0.000 0.363 168 H C -0.830 174.602 175.328 0.173 0.000 1.131 168 H CA -0.409 55.700 56.048 0.103 0.000 1.183 168 H CB 1.852 31.663 29.762 0.082 0.000 1.637 168 H HN 0.754 nan 8.280 nan 0.000 0.531 169 Y N 3.571 123.959 120.300 0.146 0.000 2.334 169 Y HA 0.442 4.992 4.550 0.001 0.000 0.336 169 Y C -1.596 174.433 175.900 0.214 0.000 0.960 169 Y CA -0.966 57.219 58.100 0.142 0.000 1.164 169 Y CB 0.429 38.935 38.460 0.077 0.000 1.155 169 Y HN 0.506 nan 8.280 nan 0.000 0.478 170 L N 6.079 127.296 121.223 -0.011 0.000 2.375 170 L HA 0.639 4.980 4.340 0.002 0.000 0.268 170 L C -0.539 176.273 176.870 -0.097 0.000 1.058 170 L CA -0.961 53.872 54.840 -0.011 0.000 0.803 170 L CB 1.554 43.636 42.059 0.039 0.000 1.212 170 L HN 0.799 nan 8.230 nan 0.000 0.451 171 C N 0.955 120.240 119.300 -0.025 0.000 2.811 171 C HA 0.416 4.878 4.460 0.002 0.000 0.352 171 C C -1.401 173.570 174.990 -0.031 0.000 1.098 171 C CA -0.739 58.202 59.018 -0.130 0.000 1.295 171 C CB 1.508 29.120 27.740 -0.214 0.000 1.758 171 C HN 0.753 nan 8.230 nan 0.000 0.488 172 D N 3.780 124.152 120.400 -0.046 0.000 2.232 172 D HA 0.459 5.100 4.640 0.002 0.000 0.242 172 D C -0.757 175.618 176.300 0.125 0.000 1.093 172 D CA 0.136 54.152 54.000 0.026 0.000 0.845 172 D CB 1.058 41.851 40.800 -0.012 0.000 1.124 172 D HN 0.363 nan 8.370 nan 0.000 0.467 173 F N 1.709 121.549 119.950 -0.183 0.000 2.420 173 F HA 0.328 4.856 4.527 0.003 0.000 0.342 173 F C 0.765 176.477 175.800 -0.147 0.000 1.113 173 F CA -0.740 57.143 58.000 -0.195 0.000 1.059 173 F CB 1.378 40.236 39.000 -0.237 0.000 1.128 173 F HN 0.004 nan 8.300 nan 0.000 0.475 174 K N 2.344 122.712 120.400 -0.052 0.000 2.397 174 K HA 0.656 4.978 4.320 0.002 0.000 0.253 174 K C -1.468 175.040 176.600 -0.153 0.000 0.932 174 K CA -0.373 55.872 56.287 -0.069 0.000 0.795 174 K CB 1.502 33.965 32.500 -0.062 0.000 1.159 174 K HN 0.686 nan 8.250 nan 0.000 0.424 175 T N 2.043 116.479 114.554 -0.198 0.000 2.886 175 T HA 0.324 4.675 4.350 0.002 0.000 0.292 175 T C -1.001 173.436 174.700 -0.439 0.000 1.012 175 T CA -0.639 61.228 62.100 -0.388 0.000 0.982 175 T CB 1.762 70.226 68.868 -0.674 0.000 1.018 175 T HN 0.474 nan 8.240 nan 0.000 0.451 176 T N 3.128 117.474 114.554 -0.346 0.000 2.770 176 T HA 0.492 4.843 4.350 0.002 0.000 0.283 176 T C -1.060 173.546 174.700 -0.157 0.000 0.988 176 T CA -0.500 61.465 62.100 -0.225 0.000 0.957 176 T CB 0.189 69.006 68.868 -0.085 0.000 0.930 176 T HN 0.416 nan 8.240 nan 0.000 0.443 177 Y N 2.069 122.457 120.300 0.147 0.000 2.328 177 Y HA 0.542 5.094 4.550 0.003 0.000 0.337 177 Y C 0.528 176.608 175.900 0.301 0.000 1.008 177 Y CA -0.994 57.302 58.100 0.327 0.000 1.129 177 Y CB 1.289 39.962 38.460 0.355 0.000 1.185 177 Y HN 0.426 nan 8.280 nan 0.000 0.476 178 K N 2.602 123.332 120.400 0.551 0.000 2.572 178 K HA 0.745 5.066 4.320 0.002 0.000 0.244 178 K C -0.782 176.024 176.600 0.344 0.000 0.965 178 K CA -0.474 56.039 56.287 0.376 0.000 0.943 178 K CB 0.692 33.327 32.500 0.223 0.000 1.154 178 K HN 0.813 nan 8.250 nan 0.000 0.447 179 A N 3.397 126.354 122.820 0.229 0.000 2.445 179 A HA 0.140 4.461 4.320 0.002 0.000 0.242 179 A C 0.162 177.741 177.584 -0.009 0.000 1.075 179 A CA 0.045 52.056 52.037 -0.043 0.000 0.777 179 A CB 0.321 19.048 19.000 -0.455 0.000 1.013 179 A HN 0.890 nan 8.150 nan 0.000 0.493 180 K N 0.261 120.630 120.400 -0.052 0.000 2.446 180 K HA 0.096 4.418 4.320 0.002 0.000 0.203 180 K C 0.293 176.853 176.600 -0.068 0.000 1.027 180 K CA 0.319 56.576 56.287 -0.050 0.000 1.166 180 K CB -0.016 32.446 32.500 -0.063 0.000 0.869 180 K HN 0.758 nan 8.250 nan 0.000 0.504 181 K N -1.982 118.362 120.400 -0.093 0.000 2.556 181 K HA 0.246 4.568 4.320 0.002 0.000 0.289 181 K C -1.096 175.445 176.600 -0.098 0.000 1.040 181 K CA -0.886 55.353 56.287 -0.081 0.000 0.894 181 K CB 1.172 33.626 32.500 -0.077 0.000 1.547 181 K HN -0.265 nan 8.250 nan 0.000 0.417 182 V N 1.940 121.811 119.914 -0.072 0.000 2.555 182 V HA 0.291 4.412 4.120 0.002 0.000 0.286 182 V C 0.051 176.084 176.094 -0.101 0.000 1.044 182 V CA -0.252 62.007 62.300 -0.068 0.000 1.026 182 V CB 0.627 32.427 31.823 -0.038 0.000 0.981 182 V HN 0.549 nan 8.190 nan 0.000 0.480 183 V N 2.819 122.659 119.914 -0.123 0.000 3.007 183 V HA 0.638 4.759 4.120 0.002 0.000 0.311 183 V C -0.385 175.664 176.094 -0.076 0.000 1.120 183 V CA -1.101 61.109 62.300 -0.150 0.000 0.980 183 V CB 1.803 33.431 31.823 -0.326 0.000 1.033 183 V HN 0.936 nan 8.190 nan 0.000 0.429 184 Q N 2.856 122.618 119.800 -0.063 0.000 2.373 184 Q HA 0.538 4.880 4.340 0.002 0.000 0.255 184 Q C -1.233 174.767 176.000 -0.000 0.000 0.980 184 Q CA -0.365 55.423 55.803 -0.025 0.000 0.882 184 Q CB 1.273 29.996 28.738 -0.025 0.000 1.249 184 Q HN 0.784 nan 8.270 nan 0.000 0.438 185 L N 4.441 125.678 121.223 0.023 0.000 2.282 185 L HA 0.492 4.834 4.340 0.002 0.000 0.288 185 L C -1.948 174.940 176.870 0.030 0.000 1.033 185 L CA -2.387 52.480 54.840 0.046 0.000 0.807 185 L CB 1.447 43.531 42.059 0.042 0.000 1.209 185 L HN 0.715 nan 8.230 nan 0.000 0.423 186 P HA 0.173 nan 4.420 nan 0.000 0.274 186 P C -1.029 176.338 177.300 0.112 0.000 1.231 186 P CA -0.533 62.595 63.100 0.045 0.000 0.790 186 P CB 1.031 32.743 31.700 0.019 0.000 0.951 187 D N -0.158 120.340 120.400 0.162 0.000 2.384 187 D HA 0.303 4.944 4.640 0.002 0.000 0.244 187 D C 0.372 176.834 176.300 0.270 0.000 1.251 187 D CA -0.004 54.107 54.000 0.186 0.000 0.961 187 D CB -0.043 40.872 40.800 0.192 0.000 1.116 187 D HN 0.420 nan 8.370 nan 0.000 0.484 188 A N 0.934 123.859 122.820 0.176 0.000 2.546 188 A HA 0.366 4.687 4.320 0.002 0.000 0.243 188 A C 0.201 177.860 177.584 0.124 0.000 1.063 188 A CA 0.296 52.380 52.037 0.078 0.000 0.757 188 A CB -0.305 18.687 19.000 -0.013 0.000 0.991 188 A HN 0.742 nan 8.150 nan 0.000 0.503 189 H N -0.431 118.514 119.070 -0.209 0.000 2.984 189 H HA 0.714 5.271 4.556 0.003 0.000 0.277 189 H C -1.783 173.184 175.328 -0.602 0.000 1.502 189 H CA -1.099 54.760 56.048 -0.315 0.000 1.195 189 H CB 0.778 30.422 29.762 -0.195 0.000 1.866 189 H HN 0.420 nan 8.280 nan 0.000 0.594 190 F N -0.296 119.665 119.950 0.019 0.000 2.561 190 F HA 0.565 5.094 4.527 0.002 0.000 0.321 190 F C -0.245 175.491 175.800 -0.108 0.000 1.065 190 F CA -1.058 56.896 58.000 -0.076 0.000 0.934 190 F CB 2.471 41.444 39.000 -0.046 0.000 1.215 190 F HN 0.228 nan 8.300 nan 0.000 0.471 191 V N 1.682 121.602 119.914 0.010 0.000 2.483 191 V HA 0.309 4.430 4.120 0.002 0.000 0.297 191 V C -1.001 174.928 176.094 -0.276 0.000 1.027 191 V CA -0.912 61.261 62.300 -0.211 0.000 0.855 191 V CB 1.627 33.242 31.823 -0.347 0.000 0.995 191 V HN 0.587 nan 8.190 nan 0.000 0.424 192 D N 3.558 123.786 120.400 -0.288 0.000 2.264 192 D HA 0.400 5.042 4.640 0.002 0.000 0.250 192 D C -0.205 175.863 176.300 -0.387 0.000 1.113 192 D CA 0.048 53.901 54.000 -0.244 0.000 0.871 192 D CB 0.769 41.457 40.800 -0.186 0.000 1.167 192 D HN 0.527 nan 8.370 nan 0.000 0.447 193 H N 1.325 120.324 119.070 -0.119 0.000 2.731 193 H HA 0.553 5.110 4.556 0.003 0.000 0.368 193 H C -0.202 175.086 175.328 -0.067 0.000 1.168 193 H CA -0.697 55.285 56.048 -0.110 0.000 1.181 193 H CB 2.624 32.312 29.762 -0.123 0.000 1.743 193 H HN 0.210 nan 8.280 nan 0.000 0.547 194 R N 2.085 122.662 120.500 0.128 0.000 2.510 194 R HA 0.357 4.698 4.340 0.002 0.000 0.294 194 R C -1.631 174.783 176.300 0.189 0.000 1.056 194 R CA -0.514 55.676 56.100 0.150 0.000 0.918 194 R CB 1.597 31.993 30.300 0.160 0.000 1.187 194 R HN 0.626 nan 8.270 nan 0.000 0.437 195 I N 3.046 123.712 120.570 0.160 0.000 2.441 195 I HA 0.414 4.585 4.170 0.002 0.000 0.295 195 I C -1.037 175.225 176.117 0.241 0.000 0.994 195 I CA -0.364 61.044 61.300 0.179 0.000 1.144 195 I CB 1.499 39.556 38.000 0.096 0.000 1.314 195 I HN 0.698 nan 8.210 nan 0.000 0.445 196 E N 6.998 127.356 120.200 0.263 0.000 2.304 196 E HA 0.374 4.725 4.350 0.002 0.000 0.277 196 E C -1.195 175.534 176.600 0.214 0.000 0.898 196 E CA -0.669 55.869 56.400 0.230 0.000 0.764 196 E CB 2.548 32.359 29.700 0.186 0.000 1.216 196 E HN 0.504 nan 8.360 nan 0.000 0.419 197 I N 4.497 125.178 120.570 0.184 0.000 2.483 197 I HA -0.037 4.134 4.170 0.002 0.000 0.291 197 I C 1.436 177.609 176.117 0.093 0.000 1.112 197 I CA 0.180 61.569 61.300 0.147 0.000 1.350 197 I CB 0.286 38.378 38.000 0.154 0.000 1.419 197 I HN 0.571 nan 8.210 nan 0.000 0.523 198 L N 6.038 127.309 121.223 0.081 0.000 2.093 198 L HA 0.044 4.386 4.340 0.002 0.000 0.208 198 L C 1.109 177.978 176.870 -0.002 0.000 1.085 198 L CA 0.652 55.509 54.840 0.028 0.000 0.755 198 L CB -0.443 41.633 42.059 0.028 0.000 0.904 198 L HN 0.790 nan 8.230 nan 0.000 0.435 199 G N -0.392 108.402 108.800 -0.010 0.000 2.616 199 G HA2 0.413 4.374 3.960 0.002 0.000 0.294 199 G HA3 0.413 4.374 3.960 0.002 0.000 0.294 199 G C -1.941 172.898 174.900 -0.101 0.000 1.489 199 G CA -0.606 44.459 45.100 -0.057 0.000 0.836 199 G HN 0.282 nan 8.290 nan 0.000 0.527 200 N N -0.393 118.194 118.700 -0.188 0.000 2.405 200 N HA 0.524 5.265 4.740 0.002 0.000 0.274 200 N C -0.484 174.822 175.510 -0.340 0.000 1.170 200 N CA -0.750 52.110 53.050 -0.317 0.000 0.848 200 N CB 2.514 40.656 38.487 -0.574 0.000 1.629 200 N HN 0.199 nan 8.380 nan 0.000 0.481 201 D N 0.398 120.615 120.400 -0.304 0.000 2.255 201 D HA 0.111 4.753 4.640 0.002 0.000 0.224 201 D C 0.836 176.967 176.300 -0.283 0.000 0.997 201 D CA 1.264 55.122 54.000 -0.237 0.000 0.906 201 D CB 0.065 40.775 40.800 -0.149 0.000 1.047 201 D HN 0.522 nan 8.370 nan 0.000 0.458 202 S N -0.142 115.391 115.700 -0.279 0.000 2.240 202 S HA -0.014 4.457 4.470 0.002 0.000 0.154 202 S C 0.252 174.688 174.600 -0.273 0.000 1.332 202 S CA 0.577 58.652 58.200 -0.208 0.000 2.219 202 S CB -0.209 62.926 63.200 -0.109 0.000 0.433 202 S HN 0.239 nan 8.310 nan 0.000 0.355 203 D N -0.689 119.638 120.400 -0.121 0.000 2.880 203 D HA -0.199 4.442 4.640 0.002 0.000 0.198 203 D C -0.165 176.207 176.300 0.120 0.000 1.059 203 D CA 1.406 55.434 54.000 0.047 0.000 1.019 203 D CB -1.547 39.237 40.800 -0.027 0.000 1.112 203 D HN 0.582 nan 8.370 nan 0.000 0.424 204 Y N -1.967 118.208 120.300 -0.208 0.000 3.825 204 Y HA -0.310 4.242 4.550 0.003 0.000 0.221 204 Y C 1.394 177.151 175.900 -0.238 0.000 1.195 204 Y CA 0.720 58.609 58.100 -0.351 0.000 1.699 204 Y CB -2.264 35.831 38.460 -0.608 0.000 1.531 204 Y HN 0.136 nan 8.280 nan 0.000 0.640 205 N N 0.594 119.271 118.700 -0.038 0.000 2.244 205 N HA -0.079 4.663 4.740 0.002 0.000 0.183 205 N C 0.415 175.918 175.510 -0.011 0.000 1.016 205 N CA 1.368 54.419 53.050 0.001 0.000 0.866 205 N CB 0.123 38.604 38.487 -0.010 0.000 0.980 205 N HN 0.278 nan 8.380 nan 0.000 0.430 206 K N 0.710 121.068 120.400 -0.070 0.000 2.323 206 K HA 0.466 4.787 4.320 0.002 0.000 0.259 206 K C -1.005 175.516 176.600 -0.131 0.000 0.947 206 K CA -0.536 55.710 56.287 -0.068 0.000 0.819 206 K CB 2.827 35.289 32.500 -0.064 0.000 1.109 206 K HN -0.312 nan 8.250 nan 0.000 0.429 207 V N 2.816 122.673 119.914 -0.096 0.000 2.612 207 V HA 0.268 4.389 4.120 0.002 0.000 0.301 207 V C -0.416 175.667 176.094 -0.019 0.000 1.059 207 V CA -0.954 61.273 62.300 -0.122 0.000 0.886 207 V CB 2.289 33.947 31.823 -0.274 0.000 1.007 207 V HN 0.586 nan 8.190 nan 0.000 0.426 208 K N 4.089 124.484 120.400 -0.009 0.000 2.201 208 K HA 0.730 5.052 4.320 0.002 0.000 0.278 208 K C -1.461 175.184 176.600 0.076 0.000 1.027 208 K CA -0.553 55.756 56.287 0.037 0.000 0.909 208 K CB 1.437 33.954 32.500 0.027 0.000 1.062 208 K HN 0.498 nan 8.250 nan 0.000 0.465 209 L N 4.899 126.191 121.223 0.114 0.000 2.455 209 L HA 0.433 4.774 4.340 0.002 0.000 0.264 209 L C -2.054 174.925 176.870 0.182 0.000 0.968 209 L CA -0.623 54.313 54.840 0.159 0.000 0.827 209 L CB 1.574 43.736 42.059 0.171 0.000 1.317 209 L HN 0.668 nan 8.230 nan 0.000 0.407 210 Y N 3.300 123.638 120.300 0.062 0.000 2.462 210 Y HA 0.686 5.238 4.550 0.002 0.000 0.346 210 Y C -0.951 174.989 175.900 0.067 0.000 0.976 210 Y CA -0.343 57.784 58.100 0.045 0.000 1.044 210 Y CB 1.644 40.130 38.460 0.043 0.000 1.230 210 Y HN 0.725 nan 8.280 nan 0.000 0.455 211 E N 4.308 124.258 120.200 -0.418 0.000 2.314 211 E HA 0.209 4.560 4.350 0.002 0.000 0.272 211 E C -2.019 174.400 176.600 -0.301 0.000 0.884 211 E CA -0.760 55.525 56.400 -0.191 0.000 0.753 211 E CB 1.774 31.429 29.700 -0.074 0.000 1.213 211 E HN 0.922 nan 8.360 nan 0.000 0.432 212 H N 1.411 120.422 119.070 -0.098 0.000 2.589 212 H HA 0.724 5.281 4.556 0.002 0.000 0.351 212 H C -1.727 173.594 175.328 -0.012 0.000 1.074 212 H CA -0.637 55.391 56.048 -0.033 0.000 1.203 212 H CB 1.658 31.508 29.762 0.147 0.000 1.558 212 H HN 0.515 nan 8.280 nan 0.000 0.522 213 A N 4.638 127.474 122.820 0.027 0.000 2.488 213 A HA 0.551 4.873 4.320 0.002 0.000 0.298 213 A C -1.636 175.810 177.584 -0.230 0.000 1.044 213 A CA -0.524 51.383 52.037 -0.217 0.000 0.693 213 A CB 1.705 20.573 19.000 -0.220 0.000 1.272 213 A HN 0.411 nan 8.150 nan 0.000 0.402 214 V N 1.461 121.174 119.914 -0.335 0.000 2.577 214 V HA 0.718 4.840 4.120 0.002 0.000 0.303 214 V C 0.465 176.360 176.094 -0.330 0.000 1.042 214 V CA -0.298 61.835 62.300 -0.278 0.000 0.872 214 V CB 1.608 33.295 31.823 -0.227 0.000 0.998 214 V HN 1.434 nan 8.190 nan 0.000 0.423 215 A N 5.650 128.202 122.820 -0.446 0.000 2.302 215 A HA 0.999 5.321 4.320 0.002 0.000 0.285 215 A C 0.042 177.436 177.584 -0.317 0.000 1.105 215 A CA -0.408 51.330 52.037 -0.498 0.000 0.816 215 A CB 0.786 19.069 19.000 -1.195 0.000 1.067 215 A HN 1.063 nan 8.150 nan 0.000 0.489 216 R N -0.219 120.175 120.500 -0.175 0.000 2.741 216 R HA 0.571 4.912 4.340 0.002 0.000 0.274 216 R C -1.809 174.486 176.300 -0.008 0.000 1.029 216 R CA -0.874 55.156 56.100 -0.117 0.000 0.880 216 R CB 0.466 30.746 30.300 -0.035 0.000 1.264 216 R HN 0.476 nan 8.270 nan 0.000 0.465 217 Y N 0.018 120.425 120.300 0.178 0.000 2.480 217 Y HA 0.424 4.975 4.550 0.002 0.000 0.323 217 Y C 1.024 177.043 175.900 0.199 0.000 1.267 217 Y CA -0.724 57.539 58.100 0.272 0.000 1.336 217 Y CB 1.401 39.952 38.460 0.152 0.000 1.361 217 Y HN 0.699 nan 8.280 nan 0.000 0.518 218 S N 3.022 118.969 115.700 0.412 0.000 2.599 218 S HA -0.031 4.440 4.470 0.002 0.000 0.303 218 S C -1.381 173.250 174.600 0.051 0.000 1.267 218 S CA -0.911 57.334 58.200 0.075 0.000 1.055 218 S CB 0.139 63.403 63.200 0.107 0.000 0.790 218 S HN 0.535 nan 8.310 nan 0.000 0.500 219 P HA 0.133 nan 4.420 nan 0.000 0.241 219 P C -0.288 177.001 177.300 -0.018 0.000 1.191 219 P CA 0.408 63.496 63.100 -0.020 0.000 0.771 219 P CB -0.014 31.653 31.700 -0.054 0.000 0.929 220 L N 2.494 123.704 121.223 -0.022 0.000 2.289 220 L HA 0.423 4.765 4.340 0.002 0.000 0.285 220 L C -1.940 174.919 176.870 -0.019 0.000 1.049 220 L CA -2.325 52.500 54.840 -0.025 0.000 0.804 220 L CB 0.667 42.707 42.059 -0.032 0.000 1.195 220 L HN -0.152 nan 8.230 nan 0.000 0.428 221 P HA 0.107 nan 4.420 nan 0.000 0.279 221 P C -0.390 176.878 177.300 -0.054 0.000 1.239 221 P CA -0.355 62.719 63.100 -0.044 0.000 0.789 221 P CB 1.501 33.170 31.700 -0.052 0.000 0.933 222 S N 1.419 117.078 115.700 -0.067 0.000 2.576 222 S HA 0.039 4.511 4.470 0.002 0.000 0.276 222 S C 0.983 175.519 174.600 -0.108 0.000 1.339 222 S CA -0.307 57.847 58.200 -0.075 0.000 1.039 222 S CB 0.126 63.279 63.200 -0.079 0.000 0.902 222 S HN 0.326 nan 8.310 nan 0.000 0.516 223 Q N 1.877 121.619 119.800 -0.095 0.000 2.319 223 Q HA 0.214 4.556 4.340 0.002 0.000 0.209 223 Q C 0.026 175.943 176.000 -0.138 0.000 0.884 223 Q CA 0.195 55.928 55.803 -0.117 0.000 0.938 223 Q CB 0.297 28.991 28.738 -0.073 0.000 1.098 223 Q HN 0.541 nan 8.270 nan 0.000 0.517 224 V N 2.149 121.999 119.914 -0.106 0.000 2.644 224 V HA 0.217 4.338 4.120 0.002 0.000 0.295 224 V C 0.745 176.730 176.094 -0.182 0.000 1.053 224 V CA -1.071 61.193 62.300 -0.060 0.000 0.987 224 V CB 0.751 32.588 31.823 0.023 0.000 1.006 224 V HN 0.237 nan 8.190 nan 0.000 0.472 225 W N 0.000 121.293 121.300 -0.012 0.000 2.388 225 W HA 0.000 4.661 4.660 0.002 0.000 0.303 225 W CA 0.000 57.339 57.345 -0.009 0.000 1.226 225 W CB 0.000 29.455 29.460 -0.009 0.000 1.126 225 W HN 0.000 nan 8.180 nan 0.000 0.535