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_A 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 0.000 176.875 176.870 0.009 0.000 1.165 3 L CA 0.000 54.861 54.840 0.035 0.000 0.813 3 L CB 0.000 42.088 42.059 0.049 0.000 0.961 4 I N 1.742 122.350 120.570 0.063 0.000 2.306 4 I HA 0.207 4.373 4.170 -0.006 0.000 0.288 4 I C 0.031 176.271 176.117 0.205 0.000 1.036 4 I CA -0.225 61.112 61.300 0.062 0.000 1.221 4 I CB 1.164 39.167 38.000 0.004 0.000 1.385 4 I HN 0.011 nan 8.210 nan 0.000 0.472 5 K N 4.796 125.280 120.400 0.140 0.000 2.102 5 K HA 0.121 4.437 4.320 -0.006 0.000 0.244 5 K C 1.129 177.897 176.600 0.280 0.000 1.021 5 K CA -0.527 55.863 56.287 0.171 0.000 0.913 5 K CB 0.846 33.398 32.500 0.087 0.000 1.062 5 K HN 0.622 nan 8.250 nan 0.000 0.485 6 E N 0.382 120.720 120.200 0.229 0.000 2.274 6 E HA -0.124 4.222 4.350 -0.006 0.000 0.194 6 E C -0.518 176.209 176.600 0.212 0.000 0.996 6 E CA 0.990 57.551 56.400 0.268 0.000 0.840 6 E CB 0.197 29.981 29.700 0.141 0.000 0.772 6 E HN 0.335 nan 8.360 nan 0.000 0.491 7 D N 0.869 121.368 120.400 0.164 0.000 2.492 7 D HA 0.298 4.934 4.640 -0.006 0.000 0.248 7 D C -0.344 176.054 176.300 0.163 0.000 1.101 7 D CA -0.302 53.793 54.000 0.159 0.000 0.840 7 D CB 1.577 42.445 40.800 0.113 0.000 1.209 7 D HN 0.041 nan 8.370 nan 0.000 0.524 8 M N 1.131 120.874 119.600 0.238 0.000 2.658 8 M HA 0.437 4.914 4.480 -0.006 0.000 0.295 8 M C -0.153 176.328 176.300 0.303 0.000 1.248 8 M CA -0.737 54.714 55.300 0.252 0.000 0.843 8 M CB 2.457 35.258 32.600 0.336 0.000 1.749 8 M HN 0.026 nan 8.290 nan 0.000 0.464 9 R N 0.541 121.184 120.500 0.237 0.000 2.598 9 R HA 0.835 5.171 4.340 -0.006 0.000 0.279 9 R C -1.093 175.405 176.300 0.329 0.000 0.984 9 R CA -0.754 55.477 56.100 0.217 0.000 0.999 9 R CB 1.775 32.149 30.300 0.122 0.000 1.114 9 R HN 0.498 nan 8.270 nan 0.000 0.493 10 V N 1.707 121.777 119.914 0.260 0.000 2.735 10 V HA 0.426 4.542 4.120 -0.006 0.000 0.310 10 V C -0.336 175.902 176.094 0.240 0.000 1.061 10 V CA -0.834 61.642 62.300 0.294 0.000 0.913 10 V CB 2.424 34.362 31.823 0.192 0.000 1.005 10 V HN 0.560 nan 8.190 nan 0.000 0.428 11 K N 2.920 123.503 120.400 0.304 0.000 2.426 11 K HA 0.777 5.093 4.320 -0.006 0.000 0.254 11 K C -1.842 174.953 176.600 0.325 0.000 0.936 11 K CA -0.435 56.054 56.287 0.336 0.000 0.801 11 K CB 2.160 34.913 32.500 0.423 0.000 1.139 11 K HN 0.475 nan 8.250 nan 0.000 0.424 12 V N 3.471 123.534 119.914 0.249 0.000 2.555 12 V HA 0.323 4.439 4.120 -0.006 0.000 0.302 12 V C -1.082 175.150 176.094 0.230 0.000 1.038 12 V CA -0.832 61.556 62.300 0.147 0.000 0.887 12 V CB 1.431 33.329 31.823 0.125 0.000 0.991 12 V HN 0.806 nan 8.190 nan 0.000 0.434 13 H N 4.481 123.564 119.070 0.022 0.000 2.823 13 H HA 0.653 5.205 4.556 -0.006 0.000 0.332 13 H C -0.881 174.453 175.328 0.010 0.000 0.980 13 H CA -0.433 55.667 56.048 0.087 0.000 1.286 13 H CB 1.445 31.337 29.762 0.217 0.000 1.541 13 H HN 0.668 nan 8.280 nan 0.000 0.521 14 M N 4.606 123.990 119.600 -0.360 0.000 2.181 14 M HA 0.363 4.840 4.480 -0.006 0.000 0.323 14 M C -1.260 174.803 176.300 -0.396 0.000 1.004 14 M CA -0.611 54.542 55.300 -0.244 0.000 0.941 14 M CB 1.173 33.753 32.600 -0.033 0.000 1.579 14 M HN 0.584 nan 8.290 nan 0.000 0.427 15 E N 3.633 123.648 120.200 -0.307 0.000 2.146 15 E HA 0.507 4.853 4.350 -0.006 0.000 0.282 15 E C -0.364 175.996 176.600 -0.400 0.000 0.989 15 E CA -0.235 55.983 56.400 -0.304 0.000 0.799 15 E CB 1.819 31.443 29.700 -0.127 0.000 1.088 15 E HN 0.892 nan 8.360 nan 0.000 0.397 16 G N 2.379 110.666 108.800 -0.854 0.000 2.533 16 G HA2 0.399 4.356 3.960 -0.006 0.000 0.304 16 G HA3 0.399 4.356 3.960 -0.006 0.000 0.304 16 G C -0.597 173.790 174.900 -0.855 0.000 1.263 16 G CA -0.504 43.840 45.100 -1.261 0.000 0.964 16 G HN 0.379 nan 8.290 nan 0.000 0.479 17 N N 0.406 118.979 118.700 -0.212 0.000 2.572 17 N HA 0.334 5.071 4.740 -0.006 0.000 0.287 17 N C -1.756 173.909 175.510 0.258 0.000 1.136 17 N CA -0.199 52.906 53.050 0.090 0.000 0.900 17 N CB 2.348 40.847 38.487 0.020 0.000 1.484 17 N HN 0.217 nan 8.380 nan 0.000 0.526 18 V N 3.637 123.727 119.914 0.292 0.000 2.487 18 V HA 0.326 4.443 4.120 -0.006 0.000 0.298 18 V C 0.297 176.456 176.094 0.108 0.000 1.028 18 V CA -0.656 61.684 62.300 0.067 0.000 0.860 18 V CB 1.326 32.772 31.823 -0.628 0.000 0.991 18 V HN 0.749 nan 8.190 nan 0.000 0.427 19 N N 3.964 122.752 118.700 0.147 0.000 2.701 19 N HA -0.227 4.509 4.740 -0.006 0.000 0.250 19 N C 1.152 176.750 175.510 0.148 0.000 1.046 19 N CA 1.815 54.952 53.050 0.146 0.000 0.733 19 N CB -0.919 37.660 38.487 0.153 0.000 0.973 19 N HN 1.465 nan 8.380 nan 0.000 0.541 20 G N -1.812 107.074 108.800 0.143 0.000 2.176 20 G HA2 -0.347 3.610 3.960 -0.006 0.000 0.253 20 G HA3 -0.347 3.610 3.960 -0.006 0.000 0.253 20 G C -0.215 174.789 174.900 0.174 0.000 0.979 20 G CA 0.392 45.569 45.100 0.129 0.000 0.641 20 G HN 0.742 nan 8.290 nan 0.000 0.530 21 H N 1.080 120.246 119.070 0.160 0.000 2.705 21 H HA 0.649 5.202 4.556 -0.005 0.000 0.291 21 H C 0.522 176.042 175.328 0.321 0.000 1.085 21 H CA 0.342 56.528 56.048 0.230 0.000 1.357 21 H CB 0.905 30.842 29.762 0.291 0.000 1.419 21 H HN 0.499 nan 8.280 nan 0.000 0.462 22 A N 5.402 128.166 122.820 -0.094 0.000 2.340 22 A HA 0.521 4.838 4.320 -0.006 0.000 0.268 22 A C -0.923 176.722 177.584 0.101 0.000 1.100 22 A CA -0.305 51.720 52.037 -0.020 0.000 0.803 22 A CB -0.058 18.895 19.000 -0.079 0.000 1.043 22 A HN 0.689 nan 8.150 nan 0.000 0.488 23 F N -0.671 119.286 119.950 0.011 0.000 2.719 23 F HA 0.661 5.185 4.527 -0.005 0.000 0.309 23 F C -1.478 174.334 175.800 0.020 0.000 1.138 23 F CA -1.210 56.817 58.000 0.046 0.000 0.943 23 F CB 0.993 40.085 39.000 0.154 0.000 1.304 23 F HN 0.368 nan 8.300 nan 0.000 0.445 24 V N 3.094 123.109 119.914 0.168 0.000 2.638 24 V HA 0.594 4.710 4.120 -0.006 0.000 0.306 24 V C -0.578 175.602 176.094 0.143 0.000 1.052 24 V CA -0.678 61.635 62.300 0.021 0.000 0.885 24 V CB 1.925 33.753 31.823 0.009 0.000 0.999 24 V HN 0.765 nan 8.190 nan 0.000 0.424 25 I N 3.470 124.081 120.570 0.069 0.000 2.498 25 I HA 0.502 4.669 4.170 -0.006 0.000 0.290 25 I C -0.236 175.917 176.117 0.061 0.000 1.032 25 I CA -0.436 60.937 61.300 0.122 0.000 1.073 25 I CB 2.243 40.358 38.000 0.192 0.000 1.251 25 I HN 0.602 nan 8.210 nan 0.000 0.426 26 E N 3.551 123.829 120.200 0.130 0.000 2.195 26 E HA 0.706 5.052 4.350 -0.006 0.000 0.271 26 E C -0.415 176.282 176.600 0.161 0.000 0.923 26 E CA -0.709 55.794 56.400 0.172 0.000 0.790 26 E CB 2.553 32.368 29.700 0.192 0.000 1.155 26 E HN 0.760 nan 8.360 nan 0.000 0.402 27 G N 1.533 110.436 108.800 0.172 0.000 2.612 27 G HA2 0.525 4.481 3.960 -0.006 0.000 0.298 27 G HA3 0.525 4.481 3.960 -0.006 0.000 0.298 27 G C -1.391 173.599 174.900 0.150 0.000 1.336 27 G CA -0.711 44.479 45.100 0.150 0.000 0.953 27 G HN 0.460 nan 8.290 nan 0.000 0.482 28 E N -0.364 119.908 120.200 0.120 0.000 2.293 28 E HA 0.813 5.160 4.350 -0.006 0.000 0.270 28 E C -0.034 176.619 176.600 0.087 0.000 0.879 28 E CA -0.808 55.660 56.400 0.113 0.000 0.756 28 E CB 1.993 31.752 29.700 0.099 0.000 1.208 28 E HN 1.009 nan 8.360 nan 0.000 0.428 29 G N 0.903 109.753 108.800 0.084 0.000 2.663 29 G HA2 0.669 4.626 3.960 -0.006 0.000 0.299 29 G HA3 0.669 4.626 3.960 -0.006 0.000 0.299 29 G C -1.598 173.330 174.900 0.047 0.000 1.372 29 G CA -0.947 44.180 45.100 0.045 0.000 0.781 29 G HN 0.719 nan 8.290 nan 0.000 0.491 30 K N -1.275 119.125 120.400 0.001 0.000 2.536 30 K HA 0.847 5.163 4.320 -0.006 0.000 0.269 30 K C -0.544 176.022 176.600 -0.055 0.000 0.965 30 K CA -0.797 55.510 56.287 0.033 0.000 0.860 30 K CB 2.232 34.770 32.500 0.063 0.000 1.423 30 K HN 1.515 nan 8.250 nan 0.000 0.438 31 G N 0.720 109.558 108.800 0.064 0.000 2.550 31 G HA2 0.432 4.389 3.960 -0.006 0.000 0.293 31 G HA3 0.432 4.389 3.960 -0.006 0.000 0.293 31 G C -1.838 173.264 174.900 0.337 0.000 1.402 31 G CA -1.011 44.132 45.100 0.071 0.000 0.784 31 G HN 0.371 nan 8.290 nan 0.000 0.482 32 K N 1.329 121.928 120.400 0.331 0.000 2.579 32 K HA 0.305 4.622 4.320 -0.006 0.000 0.225 32 K C -2.074 174.673 176.600 0.244 0.000 0.992 32 K CA -1.617 54.827 56.287 0.261 0.000 1.018 32 K CB 2.910 35.506 32.500 0.160 0.000 1.249 32 K HN 0.061 nan 8.250 nan 0.000 0.489 33 P HA -0.189 nan 4.420 nan 0.000 0.216 33 P C 0.390 177.517 177.300 -0.288 0.000 1.150 33 P CA 1.375 64.270 63.100 -0.341 0.000 0.843 33 P CB 0.089 31.394 31.700 -0.657 0.000 0.787 34 Y N -1.003 119.318 120.300 0.035 0.000 2.544 34 Y HA 0.047 4.593 4.550 -0.006 0.000 0.286 34 Y C 2.079 178.016 175.900 0.062 0.000 1.141 34 Y CA 0.684 58.813 58.100 0.048 0.000 1.299 34 Y CB -0.511 37.974 38.460 0.041 0.000 1.030 34 Y HN 0.062 nan 8.280 nan 0.000 0.543 35 E N -0.973 119.334 120.200 0.178 0.000 2.415 35 E HA 0.162 4.508 4.350 -0.006 0.000 0.197 35 E C 1.401 178.057 176.600 0.093 0.000 1.007 35 E CA 0.460 56.932 56.400 0.121 0.000 0.890 35 E CB 0.301 30.050 29.700 0.082 0.000 0.891 35 E HN 0.428 nan 8.360 nan 0.000 0.496 36 G N 2.273 111.134 108.800 0.101 0.000 2.137 36 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.237 36 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.237 36 G C 0.272 175.201 174.900 0.049 0.000 1.002 36 G CA 0.578 45.751 45.100 0.121 0.000 0.702 36 G HN 0.303 nan 8.290 nan 0.000 0.515 37 T N -2.463 112.069 114.554 -0.037 0.000 2.893 37 T HA 0.804 5.150 4.350 -0.006 0.000 0.291 37 T C -0.643 173.929 174.700 -0.214 0.000 1.028 37 T CA 0.159 62.110 62.100 -0.249 0.000 0.995 37 T CB 2.578 71.290 68.868 -0.259 0.000 1.051 37 T HN 1.408 nan 8.240 nan 0.000 0.470 38 Q N 0.174 119.722 119.800 -0.420 0.000 2.578 38 Q HA 0.673 5.009 4.340 -0.006 0.000 0.284 38 Q C -1.830 174.007 176.000 -0.272 0.000 0.960 38 Q CA -1.026 54.525 55.803 -0.421 0.000 0.809 38 Q CB 1.751 29.977 28.738 -0.853 0.000 1.462 38 Q HN 0.610 nan 8.270 nan 0.000 0.392 39 T N 0.356 114.827 114.554 -0.138 0.000 2.933 39 T HA 0.855 5.201 4.350 -0.006 0.000 0.305 39 T C -1.550 173.143 174.700 -0.012 0.000 1.092 39 T CA -0.222 61.881 62.100 0.006 0.000 1.008 39 T CB 1.711 70.639 68.868 0.099 0.000 1.102 39 T HN 0.808 nan 8.240 nan 0.000 0.469 40 A N 2.855 125.693 122.820 0.030 0.000 2.475 40 A HA 0.818 5.134 4.320 -0.006 0.000 0.301 40 A C -1.135 176.487 177.584 0.063 0.000 1.059 40 A CA -0.935 51.129 52.037 0.044 0.000 0.710 40 A CB 1.200 20.232 19.000 0.053 0.000 1.288 40 A HN 0.685 nan 8.150 nan 0.000 0.408 41 N N 1.513 120.251 118.700 0.064 0.000 2.446 41 N HA 0.534 5.270 4.740 -0.006 0.000 0.265 41 N C -1.301 174.257 175.510 0.080 0.000 0.975 41 N CA -0.075 53.009 53.050 0.057 0.000 0.928 41 N CB 1.505 40.018 38.487 0.043 0.000 1.160 41 N HN 0.547 nan 8.380 nan 0.000 0.495 42 L N 1.191 122.465 121.223 0.086 0.000 2.334 42 L HA 0.569 4.906 4.340 -0.006 0.000 0.276 42 L C 0.244 177.180 176.870 0.110 0.000 1.014 42 L CA -0.464 54.455 54.840 0.132 0.000 0.815 42 L CB 1.848 44.039 42.059 0.220 0.000 1.268 42 L HN 0.299 nan 8.230 nan 0.000 0.428 43 T N 1.176 115.808 114.554 0.130 0.000 2.879 43 T HA 0.350 4.696 4.350 -0.006 0.000 0.290 43 T C -0.439 174.343 174.700 0.138 0.000 0.993 43 T CA -0.491 61.674 62.100 0.108 0.000 0.975 43 T CB 1.935 70.855 68.868 0.086 0.000 0.981 43 T HN 0.144 nan 8.240 nan 0.000 0.439 44 V N 5.180 125.175 119.914 0.135 0.000 2.415 44 V HA 0.138 4.254 4.120 -0.006 0.000 0.267 44 V C 1.286 177.453 176.094 0.122 0.000 1.042 44 V CA -0.004 62.385 62.300 0.148 0.000 1.000 44 V CB 0.549 32.451 31.823 0.131 0.000 1.015 44 V HN 0.746 nan 8.190 nan 0.000 0.478 45 K N 3.174 123.653 120.400 0.131 0.000 2.128 45 K HA 0.180 4.497 4.320 -0.006 0.000 0.202 45 K C 0.524 177.185 176.600 0.103 0.000 1.050 45 K CA 0.860 57.213 56.287 0.110 0.000 0.966 45 K CB 0.451 33.022 32.500 0.117 0.000 0.759 45 K HN 0.720 nan 8.250 nan 0.000 0.454 46 E N -1.200 119.072 120.200 0.120 0.000 2.317 46 E HA 0.450 4.796 4.350 -0.006 0.000 0.270 46 E C -0.198 176.495 176.600 0.155 0.000 0.885 46 E CA -0.393 56.071 56.400 0.108 0.000 0.760 46 E CB 1.981 31.729 29.700 0.079 0.000 1.227 46 E HN 0.228 nan 8.360 nan 0.000 0.434 47 G N 0.838 109.715 108.800 0.130 0.000 2.132 47 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.234 47 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.234 47 G C 0.170 175.217 174.900 0.244 0.000 0.989 47 G CA -0.092 45.119 45.100 0.185 0.000 0.676 47 G HN 0.714 nan 8.290 nan 0.000 0.522 48 A N 0.771 123.676 122.820 0.142 0.000 2.409 48 A HA 0.737 5.053 4.320 -0.006 0.000 0.262 48 A C -0.836 176.793 177.584 0.075 0.000 1.113 48 A CA -0.441 51.648 52.037 0.087 0.000 0.790 48 A CB 0.351 19.389 19.000 0.063 0.000 1.046 48 A HN 0.384 nan 8.150 nan 0.000 0.496 49 P HA 0.521 nan 4.420 nan 0.000 0.285 49 P C -0.920 176.302 177.300 -0.130 0.000 1.269 49 P CA -0.688 62.393 63.100 -0.032 0.000 0.844 49 P CB 0.787 32.459 31.700 -0.046 0.000 1.094 50 L N 3.127 124.187 121.223 -0.271 0.000 2.360 50 L HA 0.197 4.533 4.340 -0.006 0.000 0.276 50 L C -1.209 175.269 176.870 -0.654 0.000 1.121 50 L CA -1.307 53.150 54.840 -0.639 0.000 0.845 50 L CB 0.754 42.181 42.059 -1.053 0.000 1.143 50 L HN 0.328 nan 8.230 nan 0.000 0.452 51 P HA 0.019 nan 4.420 nan 0.000 0.255 51 P C -0.376 176.746 177.300 -0.295 0.000 1.248 51 P CA 0.334 63.201 63.100 -0.388 0.000 0.807 51 P CB -0.027 31.485 31.700 -0.312 0.000 1.150 52 F N -1.723 118.021 119.950 -0.344 0.000 2.594 52 F HA 0.716 5.239 4.527 -0.006 0.000 0.335 52 F C 0.520 176.093 175.800 -0.378 0.000 1.058 52 F CA -2.011 55.771 58.000 -0.363 0.000 0.981 52 F CB 0.070 38.827 39.000 -0.404 0.000 1.289 52 F HN -0.360 nan 8.300 nan 0.000 0.490 53 S N 0.660 116.252 115.700 -0.181 0.000 2.525 53 S HA 0.005 4.471 4.470 -0.006 0.000 0.285 53 S C 0.674 175.155 174.600 -0.199 0.000 1.283 53 S CA -0.296 57.743 58.200 -0.268 0.000 1.072 53 S CB -0.258 62.792 63.200 -0.250 0.000 0.867 53 S HN 0.721 nan 8.310 nan 0.000 0.492 54 Y N 3.770 123.786 120.300 -0.473 0.000 2.333 54 Y HA -0.123 4.423 4.550 -0.006 0.000 0.290 54 Y C 1.867 177.724 175.900 -0.072 0.000 1.144 54 Y CA 2.063 59.971 58.100 -0.319 0.000 1.228 54 Y CB -0.006 38.219 38.460 -0.392 0.000 0.985 54 Y HN 0.744 nan 8.280 nan 0.000 0.542 55 D N 0.363 120.799 120.400 0.059 0.000 2.221 55 D HA -0.209 4.427 4.640 -0.006 0.000 0.204 55 D C 2.147 178.678 176.300 0.386 0.000 0.982 55 D CA 1.732 55.824 54.000 0.153 0.000 0.857 55 D CB -0.447 40.251 40.800 -0.171 0.000 0.934 55 D HN 0.665 nan 8.370 nan 0.000 0.475 56 I N -2.008 118.722 120.570 0.267 0.000 2.614 56 I HA -0.157 4.009 4.170 -0.006 0.000 0.258 56 I C 1.889 178.266 176.117 0.433 0.000 1.189 56 I CA 0.993 62.591 61.300 0.497 0.000 1.462 56 I CB -0.304 37.887 38.000 0.319 0.000 1.092 56 I HN -0.094 nan 8.210 nan 0.000 0.442 57 L N 1.248 122.519 121.223 0.081 0.000 2.307 57 L HA -0.002 4.334 4.340 -0.006 0.000 0.211 57 L C 2.873 179.843 176.870 0.166 0.000 1.099 57 L CA 1.160 55.928 54.840 -0.120 0.000 0.816 57 L CB -0.888 40.853 42.059 -0.529 0.000 0.952 57 L HN 0.393 nan 8.230 nan 0.000 0.455 58 T N -2.995 111.743 114.554 0.308 0.000 2.746 58 T HA -0.209 4.137 4.350 -0.006 0.000 0.267 58 T C 1.894 176.773 174.700 0.298 0.000 1.039 58 T CA 1.805 64.118 62.100 0.354 0.000 1.142 58 T CB -0.962 68.177 68.868 0.452 0.000 0.866 58 T HN 0.425 nan 8.240 nan 0.000 0.444 59 T N -0.301 114.429 114.554 0.293 0.000 3.051 59 T HA 0.345 4.692 4.350 -0.006 0.000 0.269 59 T C 2.083 176.929 174.700 0.243 0.000 1.127 59 T CA 0.691 62.892 62.100 0.169 0.000 1.107 59 T CB -0.559 68.355 68.868 0.077 0.000 0.898 59 T HN 0.537 nan 8.240 nan 0.000 0.517 60 A N 0.753 123.794 122.820 0.368 0.000 2.072 60 A HA 0.452 4.769 4.320 -0.006 0.000 0.216 60 A C 1.310 179.153 177.584 0.431 0.000 1.156 60 A CA 0.107 52.453 52.037 0.515 0.000 0.701 60 A CB -0.268 19.100 19.000 0.613 0.000 0.816 60 A HN 0.436 nan 8.150 nan 0.000 0.458 66 R N 1.105 121.546 120.500 -0.097 0.000 2.357 66 R HA 0.049 4.385 4.340 -0.006 0.000 0.202 66 R C 1.310 177.251 176.300 -0.598 0.000 1.047 66 R CA 0.201 55.899 56.100 -0.671 0.000 1.034 66 R CB -0.257 28.902 30.300 -1.901 0.000 0.875 66 R HN 0.385 nan 8.270 nan 0.000 0.473 67 V N 0.383 120.127 119.914 -0.282 0.000 2.594 67 V HA -0.158 3.958 4.120 -0.006 0.000 0.253 67 V C 0.525 176.275 176.094 -0.572 0.000 1.069 67 V CA 1.310 63.370 62.300 -0.401 0.000 1.082 67 V CB -0.271 31.164 31.823 -0.646 0.000 0.680 67 V HN 0.081 nan 8.190 nan 0.000 0.469 68 F N 1.153 120.959 119.950 -0.238 0.000 2.640 68 F HA 0.345 4.869 4.527 -0.005 0.000 0.354 68 F C 0.465 176.184 175.800 -0.136 0.000 1.213 68 F CA -0.018 57.877 58.000 -0.174 0.000 1.314 68 F CB -0.254 38.655 39.000 -0.152 0.000 1.679 68 F HN -0.037 nan 8.300 nan 0.000 0.622 69 T N -0.112 114.431 114.554 -0.018 0.000 2.912 69 T HA 0.233 4.579 4.350 -0.006 0.000 0.299 69 T C -0.611 174.120 174.700 0.051 0.000 1.052 69 T CA -1.102 60.994 62.100 -0.008 0.000 0.996 69 T CB 2.121 70.965 68.868 -0.039 0.000 1.070 69 T HN 0.174 nan 8.240 nan 0.000 0.465 70 K N 2.397 122.805 120.400 0.012 0.000 2.316 70 K HA 0.279 4.595 4.320 -0.006 0.000 0.289 70 K C -1.358 175.212 176.600 -0.049 0.000 1.070 70 K CA -0.279 56.036 56.287 0.047 0.000 0.928 70 K CB 0.244 32.781 32.500 0.063 0.000 1.039 70 K HN 0.571 nan 8.250 nan 0.000 0.480 71 Y N 5.599 125.904 120.300 0.009 0.000 2.331 71 Y HA 0.274 4.821 4.550 -0.006 0.000 0.338 71 Y C -1.635 174.260 175.900 -0.008 0.000 0.992 71 Y CA -1.929 56.157 58.100 -0.023 0.000 1.121 71 Y CB 1.179 39.622 38.460 -0.029 0.000 1.184 71 Y HN 0.639 nan 8.280 nan 0.000 0.469 72 P HA 0.084 nan 4.420 nan 0.000 0.272 72 P C 0.109 177.459 177.300 0.082 0.000 1.240 72 P CA -0.119 63.012 63.100 0.051 0.000 0.791 72 P CB 1.150 32.850 31.700 -0.001 0.000 0.978 73 E N 0.401 120.644 120.200 0.072 0.000 2.114 73 E HA -0.222 4.124 4.350 -0.006 0.000 0.199 73 E C 0.881 177.519 176.600 0.063 0.000 1.008 73 E CA 1.737 58.176 56.400 0.066 0.000 0.810 73 E CB -0.157 29.576 29.700 0.056 0.000 0.739 73 E HN 0.614 nan 8.360 nan 0.000 0.456 74 D N -0.005 120.442 120.400 0.077 0.000 2.370 74 D HA 0.022 4.659 4.640 -0.006 0.000 0.230 74 D C 0.108 176.471 176.300 0.106 0.000 1.143 74 D CA 0.119 54.184 54.000 0.109 0.000 0.834 74 D CB -0.211 40.688 40.800 0.164 0.000 0.944 74 D HN 0.129 nan 8.370 nan 0.000 0.504 75 I N 0.551 121.130 120.570 0.015 0.000 2.468 75 I HA 0.256 4.423 4.170 -0.006 0.000 0.285 75 I C -2.575 173.512 176.117 -0.051 0.000 1.039 75 I CA -2.399 58.857 61.300 -0.073 0.000 1.074 75 I CB 2.257 40.092 38.000 -0.274 0.000 1.228 75 I HN -0.390 nan 8.210 nan 0.000 0.436 76 P HA -0.047 nan 4.420 nan 0.000 0.264 76 P C -0.706 176.366 177.300 -0.380 0.000 1.183 76 P CA 0.120 63.123 63.100 -0.162 0.000 0.763 76 P CB 0.527 32.160 31.700 -0.112 0.000 0.807 77 D N 2.328 122.452 120.400 -0.461 0.000 2.467 77 D HA 0.029 4.665 4.640 -0.006 0.000 0.220 77 D C 0.626 176.596 176.300 -0.551 0.000 1.103 77 D CA -0.464 53.044 54.000 -0.820 0.000 0.886 77 D CB 0.001 40.460 40.800 -0.567 0.000 1.025 77 D HN 0.329 nan 8.370 nan 0.000 0.514 78 Y N 3.798 123.608 120.300 -0.817 0.000 2.256 78 Y HA -0.226 4.321 4.550 -0.006 0.000 0.288 78 Y C 0.997 176.410 175.900 -0.812 0.000 1.155 78 Y CA 1.753 59.363 58.100 -0.816 0.000 1.203 78 Y CB -0.016 37.812 38.460 -1.053 0.000 0.980 78 Y HN 0.332 nan 8.280 nan 0.000 0.530 79 F N -0.225 119.512 119.950 -0.355 0.000 2.147 79 F HA 0.003 4.527 4.527 -0.006 0.000 0.291 79 F C 2.274 177.976 175.800 -0.164 0.000 1.093 79 F CA 1.139 58.861 58.000 -0.463 0.000 1.263 79 F CB -0.754 37.958 39.000 -0.481 0.000 1.036 79 F HN -0.276 nan 8.300 nan 0.000 0.481 80 K N 0.334 120.755 120.400 0.035 0.000 2.097 80 K HA -0.193 4.124 4.320 -0.006 0.000 0.206 80 K C 2.024 178.684 176.600 0.100 0.000 1.049 80 K CA 1.421 57.762 56.287 0.090 0.000 0.933 80 K CB -0.381 32.084 32.500 -0.057 0.000 0.717 80 K HN 0.400 nan 8.250 nan 0.000 0.442 81 Q N 0.343 120.094 119.800 -0.082 0.000 2.135 81 Q HA -0.145 4.192 4.340 -0.006 0.000 0.204 81 Q C 2.165 178.097 176.000 -0.113 0.000 0.981 81 Q CA 1.804 57.541 55.803 -0.109 0.000 0.856 81 Q CB -0.130 28.480 28.738 -0.213 0.000 0.902 81 Q HN 0.359 nan 8.270 nan 0.000 0.425 82 S N -0.276 115.291 115.700 -0.222 0.000 2.469 82 S HA -0.101 4.366 4.470 -0.006 0.000 0.238 82 S C 0.460 174.864 174.600 -0.326 0.000 0.998 82 S CA 0.311 58.295 58.200 -0.359 0.000 0.957 82 S CB -0.269 62.622 63.200 -0.516 0.000 0.764 82 S HN 0.114 nan 8.310 nan 0.000 0.514 83 F N 2.457 122.426 119.950 0.030 0.000 2.370 83 F HA 0.414 4.938 4.527 -0.006 0.000 0.324 83 F C -0.917 174.902 175.800 0.031 0.000 1.116 83 F CA -2.329 55.716 58.000 0.074 0.000 1.123 83 F CB 0.557 39.639 39.000 0.137 0.000 1.238 83 F HN -0.121 nan 8.300 nan 0.000 0.536 84 P HA -0.121 nan 4.420 nan 0.000 0.221 84 P C 0.666 178.078 177.300 0.187 0.000 1.150 84 P CA 1.320 64.574 63.100 0.257 0.000 0.800 84 P CB 0.210 31.992 31.700 0.136 0.000 0.787 85 E N 0.092 120.309 120.200 0.028 0.000 2.153 85 E HA 0.086 4.432 4.350 -0.006 0.000 0.194 85 E C 1.462 177.983 176.600 -0.132 0.000 0.988 85 E CA 1.159 57.538 56.400 -0.034 0.000 0.811 85 E CB -0.844 28.821 29.700 -0.059 0.000 0.746 85 E HN 0.352 nan 8.360 nan 0.000 0.466 86 G N -0.344 108.176 108.800 -0.467 0.000 2.584 86 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.229 86 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.229 86 G C -0.716 173.999 174.900 -0.308 0.000 1.320 86 G CA -0.233 44.368 45.100 -0.831 0.000 0.891 86 G HN 0.402 nan 8.290 nan 0.000 0.573 87 Y N -1.732 118.407 120.300 -0.268 0.000 2.656 87 Y HA 0.822 5.368 4.550 -0.006 0.000 0.334 87 Y C -0.079 175.880 175.900 0.098 0.000 1.179 87 Y CA -0.385 57.691 58.100 -0.040 0.000 1.050 87 Y CB 0.856 39.347 38.460 0.051 0.000 1.308 87 Y HN 1.850 nan 8.280 nan 0.000 0.456 88 S N 1.175 116.948 115.700 0.123 0.000 2.671 88 S HA 0.868 5.334 4.470 -0.006 0.000 0.299 88 S C -1.462 173.305 174.600 0.280 0.000 1.116 88 S CA -0.600 57.593 58.200 -0.013 0.000 0.912 88 S CB 2.295 65.460 63.200 -0.059 0.000 1.130 88 S HN 1.477 nan 8.310 nan 0.000 0.501 89 W N -0.289 121.036 121.300 0.042 0.000 3.167 89 W HA 0.724 5.380 4.660 -0.006 0.000 0.324 89 W C -1.766 174.700 176.519 -0.088 0.000 1.230 89 W CA -0.703 56.647 57.345 0.008 0.000 1.184 89 W CB 0.861 30.354 29.460 0.054 0.000 1.414 89 W HN 0.738 nan 8.180 nan 0.000 0.551 90 E N 2.320 122.669 120.200 0.249 0.000 2.256 90 E HA 0.465 4.812 4.350 -0.006 0.000 0.268 90 E C -1.147 175.529 176.600 0.127 0.000 0.877 90 E CA -0.988 55.481 56.400 0.114 0.000 0.757 90 E CB 3.606 33.302 29.700 -0.007 0.000 1.183 90 E HN 0.409 nan 8.360 nan 0.000 0.418 91 R N 1.534 122.104 120.500 0.117 0.000 2.744 91 R HA 0.472 4.809 4.340 -0.006 0.000 0.279 91 R C -1.299 174.908 176.300 -0.155 0.000 0.977 91 R CA -0.358 55.712 56.100 -0.049 0.000 0.906 91 R CB 2.014 32.277 30.300 -0.062 0.000 1.197 91 R HN 0.410 nan 8.270 nan 0.000 0.463 92 T N 4.838 119.268 114.554 -0.208 0.000 2.779 92 T HA 0.388 4.734 4.350 -0.006 0.000 0.280 92 T C -0.320 174.184 174.700 -0.327 0.000 0.987 92 T CA -0.475 61.492 62.100 -0.223 0.000 0.966 92 T CB 0.959 69.737 68.868 -0.149 0.000 0.933 92 T HN 0.448 nan 8.240 nan 0.000 0.442 93 M N 3.203 122.591 119.600 -0.354 0.000 2.066 93 M HA 0.302 4.778 4.480 -0.006 0.000 0.340 93 M C -0.233 175.903 176.300 -0.274 0.000 1.053 93 M CA -0.456 54.583 55.300 -0.435 0.000 0.983 93 M CB 1.025 33.361 32.600 -0.441 0.000 1.520 93 M HN 0.399 nan 8.290 nan 0.000 0.428 94 T N 3.929 118.326 114.554 -0.262 0.000 2.801 94 T HA 0.494 4.840 4.350 -0.006 0.000 0.306 94 T C -0.448 174.142 174.700 -0.182 0.000 1.020 94 T CA -0.333 61.678 62.100 -0.148 0.000 0.948 94 T CB 0.068 68.882 68.868 -0.090 0.000 0.962 94 T HN 0.234 nan 8.240 nan 0.000 0.465 95 F N 2.126 122.060 119.950 -0.028 0.000 2.382 95 F HA 0.229 4.753 4.527 -0.006 0.000 0.331 95 F C 1.988 177.746 175.800 -0.070 0.000 1.121 95 F CA -0.898 57.061 58.000 -0.068 0.000 1.183 95 F CB 0.906 39.911 39.000 0.009 0.000 1.207 95 F HN 0.632 nan 8.300 nan 0.000 0.555 96 E N -0.158 120.083 120.200 0.068 0.000 2.268 96 E HA -0.197 4.149 4.350 -0.006 0.000 0.195 96 E C 0.437 177.122 176.600 0.141 0.000 0.995 96 E CA 1.388 57.834 56.400 0.076 0.000 0.836 96 E CB -0.380 29.355 29.700 0.058 0.000 0.763 96 E HN 0.659 nan 8.360 nan 0.000 0.491 97 D N 0.587 121.130 120.400 0.238 0.000 2.427 97 D HA 0.096 4.733 4.640 -0.006 0.000 0.224 97 D C 0.119 176.503 176.300 0.140 0.000 1.157 97 D CA -0.334 53.798 54.000 0.221 0.000 0.828 97 D CB 0.226 41.217 40.800 0.319 0.000 0.974 97 D HN 0.212 nan 8.370 nan 0.000 0.498 98 K N -1.682 118.778 120.400 0.101 0.000 3.583 98 K HA -0.093 4.224 4.320 -0.006 0.000 0.287 98 K C 0.940 177.490 176.600 -0.083 0.000 1.269 98 K CA 0.792 57.091 56.287 0.019 0.000 0.998 98 K CB -1.767 30.738 32.500 0.008 0.000 1.284 98 K HN 0.372 nan 8.250 nan 0.000 0.472 99 G N 1.313 110.020 108.800 -0.155 0.000 2.414 99 G HA2 0.347 4.304 3.960 -0.006 0.000 0.236 99 G HA3 0.347 4.304 3.960 -0.006 0.000 0.236 99 G C -0.130 174.562 174.900 -0.347 0.000 1.293 99 G CA 0.068 44.717 45.100 -0.751 0.000 0.869 99 G HN 0.148 nan 8.290 nan 0.000 0.556 100 I N 0.581 120.865 120.570 -0.477 0.000 2.607 100 I HA 0.266 4.432 4.170 -0.006 0.000 0.290 100 I C -0.611 175.456 176.117 -0.083 0.000 1.129 100 I CA -0.463 60.759 61.300 -0.131 0.000 1.042 100 I CB 1.726 39.649 38.000 -0.128 0.000 1.242 100 I HN 0.377 nan 8.210 nan 0.000 0.421 101 C N 3.591 122.892 119.300 0.001 0.000 2.455 101 C HA 0.756 5.212 4.460 -0.006 0.000 0.320 101 C C 0.485 175.319 174.990 -0.260 0.000 1.226 101 C CA -0.548 58.391 59.018 -0.132 0.000 1.569 101 C CB 1.605 29.277 27.740 -0.113 0.000 2.200 101 C HN 0.850 nan 8.230 nan 0.000 0.491 102 T N 0.412 114.780 114.554 -0.310 0.000 2.807 102 T HA 0.847 5.194 4.350 -0.006 0.000 0.279 102 T C -0.918 173.573 174.700 -0.347 0.000 0.993 102 T CA -0.425 61.515 62.100 -0.266 0.000 0.970 102 T CB 0.854 69.619 68.868 -0.173 0.000 0.950 102 T HN 0.373 nan 8.240 nan 0.000 0.441 103 I N 1.687 122.100 120.570 -0.261 0.000 2.582 103 I HA 0.562 4.729 4.170 -0.006 0.000 0.292 103 I C -0.068 175.926 176.117 -0.205 0.000 1.066 103 I CA -0.955 60.203 61.300 -0.237 0.000 1.053 103 I CB 2.474 40.407 38.000 -0.111 0.000 1.241 103 I HN 0.573 nan 8.210 nan 0.000 0.421 104 R N 2.644 122.967 120.500 -0.296 0.000 2.599 104 R HA 0.818 5.155 4.340 -0.006 0.000 0.295 104 R C -0.968 174.953 176.300 -0.633 0.000 0.963 104 R CA -0.782 55.081 56.100 -0.395 0.000 0.883 104 R CB 2.226 32.381 30.300 -0.242 0.000 1.171 104 R HN 0.627 nan 8.270 nan 0.000 0.450 105 S N 1.168 116.281 115.700 -0.978 0.000 2.571 105 S HA 0.223 4.690 4.470 -0.006 0.000 0.284 105 S C -1.670 172.507 174.600 -0.705 0.000 1.128 105 S CA -0.770 56.824 58.200 -1.011 0.000 0.970 105 S CB 1.414 63.568 63.200 -1.745 0.000 1.039 105 S HN 0.594 nan 8.310 nan 0.000 0.485 106 D N 3.237 123.377 120.400 -0.433 0.000 2.217 106 D HA 0.485 5.121 4.640 -0.006 0.000 0.243 106 D C -0.660 175.492 176.300 -0.247 0.000 1.054 106 D CA -0.474 53.353 54.000 -0.287 0.000 0.838 106 D CB 0.642 41.348 40.800 -0.157 0.000 1.162 106 D HN 0.343 nan 8.370 nan 0.000 0.472 107 I N 3.744 124.179 120.570 -0.225 0.000 2.382 107 I HA 0.253 4.420 4.170 -0.006 0.000 0.285 107 I C 0.010 176.252 176.117 0.209 0.000 1.007 107 I CA -0.638 60.632 61.300 -0.050 0.000 1.142 107 I CB 0.481 38.351 38.000 -0.217 0.000 1.289 107 I HN 0.393 nan 8.210 nan 0.000 0.453 108 S N 6.536 122.437 115.700 0.336 0.000 2.689 108 S HA 0.846 5.313 4.470 -0.006 0.000 0.306 108 S C -0.813 174.081 174.600 0.491 0.000 1.104 108 S CA -0.812 57.634 58.200 0.410 0.000 0.973 108 S CB 2.849 66.229 63.200 0.300 0.000 1.121 108 S HN 0.421 nan 8.310 nan 0.000 0.523 109 L N 0.944 122.387 121.223 0.366 0.000 2.376 109 L HA 0.644 4.980 4.340 -0.006 0.000 0.275 109 L C -1.317 175.572 176.870 0.032 0.000 0.987 109 L CA -0.130 54.756 54.840 0.077 0.000 0.828 109 L CB 1.605 43.625 42.059 -0.065 0.000 1.249 109 L HN 0.749 nan 8.230 nan 0.000 0.409 110 E N 4.171 124.354 120.200 -0.028 0.000 2.182 110 E HA 0.570 4.916 4.350 -0.006 0.000 0.258 110 E C 0.496 177.053 176.600 -0.073 0.000 0.879 110 E CA 0.367 56.751 56.400 -0.028 0.000 0.754 110 E CB 1.626 31.320 29.700 -0.010 0.000 1.162 110 E HN 0.909 nan 8.360 nan 0.000 0.419 111 G N 4.989 113.748 108.800 -0.069 0.000 2.596 111 G HA2 -0.377 3.579 3.960 -0.006 0.000 0.304 111 G HA3 -0.377 3.579 3.960 -0.006 0.000 0.304 111 G C 0.435 175.255 174.900 -0.134 0.000 1.189 111 G CA 0.663 45.718 45.100 -0.074 0.000 0.986 111 G HN 0.626 nan 8.290 nan 0.000 0.548 112 D N -0.124 120.205 120.400 -0.117 0.000 2.342 112 D HA 0.305 4.942 4.640 -0.006 0.000 0.221 112 D C 0.597 176.779 176.300 -0.197 0.000 1.101 112 D CA 0.534 54.442 54.000 -0.154 0.000 0.837 112 D CB -0.268 40.499 40.800 -0.055 0.000 0.938 112 D HN 0.656 nan 8.370 nan 0.000 0.508 113 C N 1.266 120.450 119.300 -0.193 0.000 2.301 113 C HA 0.567 5.024 4.460 -0.006 0.000 0.323 113 C C -0.517 174.399 174.990 -0.123 0.000 1.265 113 C CA -1.039 57.930 59.018 -0.082 0.000 1.503 113 C CB -1.284 26.474 27.740 0.030 0.000 2.195 113 C HN 0.141 nan 8.230 nan 0.000 0.477 114 F N 5.051 125.091 119.950 0.149 0.000 2.484 114 F HA 0.390 4.914 4.527 -0.006 0.000 0.360 114 F C 0.103 176.072 175.800 0.282 0.000 1.101 114 F CA -0.040 58.074 58.000 0.189 0.000 1.251 114 F CB 0.402 39.519 39.000 0.195 0.000 1.132 114 F HN 0.567 nan 8.300 nan 0.000 0.570 115 F N 3.807 123.930 119.950 0.288 0.000 2.426 115 F HA 0.399 4.923 4.527 -0.006 0.000 0.348 115 F C -0.777 175.141 175.800 0.197 0.000 1.124 115 F CA -0.963 57.158 58.000 0.202 0.000 1.008 115 F CB 1.025 40.101 39.000 0.127 0.000 1.139 115 F HN 0.438 nan 8.300 nan 0.000 0.452 116 Q N 4.980 124.505 119.800 -0.459 0.000 2.413 116 Q HA 0.258 4.594 4.340 -0.006 0.000 0.258 116 Q C -1.023 174.598 176.000 -0.632 0.000 1.037 116 Q CA -0.784 54.800 55.803 -0.366 0.000 0.764 116 Q CB 1.211 29.917 28.738 -0.052 0.000 1.217 116 Q HN 0.440 nan 8.270 nan 0.000 0.490 117 N N 2.612 120.925 118.700 -0.646 0.000 2.462 117 N HA 0.262 4.999 4.740 -0.006 0.000 0.242 117 N C -1.470 173.885 175.510 -0.258 0.000 1.010 117 N CA -0.241 52.538 53.050 -0.453 0.000 0.939 117 N CB 1.196 39.504 38.487 -0.299 0.000 1.127 117 N HN 0.282 nan 8.380 nan 0.000 0.509 118 V N 4.750 124.562 119.914 -0.169 0.000 2.495 118 V HA 0.561 4.678 4.120 -0.006 0.000 0.298 118 V C -0.202 175.834 176.094 -0.098 0.000 1.031 118 V CA -0.961 61.240 62.300 -0.164 0.000 0.871 118 V CB 1.652 33.424 31.823 -0.085 0.000 0.988 118 V HN 0.472 nan 8.190 nan 0.000 0.432 119 R N 4.293 124.725 120.500 -0.114 0.000 2.393 119 R HA 0.564 4.901 4.340 -0.006 0.000 0.315 119 R C -1.429 174.862 176.300 -0.015 0.000 0.952 119 R CA -0.447 55.611 56.100 -0.070 0.000 0.842 119 R CB 1.793 32.039 30.300 -0.090 0.000 1.163 119 R HN 0.651 nan 8.270 nan 0.000 0.450 120 F N 2.215 122.092 119.950 -0.122 0.000 2.477 120 F HA 0.418 4.941 4.527 -0.006 0.000 0.335 120 F C -0.394 175.380 175.800 -0.044 0.000 1.130 120 F CA -0.743 57.231 58.000 -0.043 0.000 0.948 120 F CB 1.837 40.867 39.000 0.051 0.000 1.154 120 F HN 0.417 nan 8.300 nan 0.000 0.439 121 K N 4.763 125.096 120.400 -0.111 0.000 2.413 121 K HA 0.703 5.020 4.320 -0.006 0.000 0.257 121 K C -0.961 175.624 176.600 -0.025 0.000 0.946 121 K CA -0.695 55.594 56.287 0.003 0.000 0.823 121 K CB 1.679 34.144 32.500 -0.059 0.000 1.109 121 K HN 0.808 nan 8.250 nan 0.000 0.427 122 G N 1.849 110.765 108.800 0.194 0.000 2.590 122 G HA2 0.572 4.528 3.960 -0.006 0.000 0.310 122 G HA3 0.572 4.528 3.960 -0.006 0.000 0.310 122 G C -0.944 174.055 174.900 0.165 0.000 1.347 122 G CA -0.559 44.695 45.100 0.256 0.000 0.963 122 G HN 0.609 nan 8.290 nan 0.000 0.494 123 T N -0.729 113.828 114.554 0.005 0.000 2.883 123 T HA 0.539 4.885 4.350 -0.006 0.000 0.301 123 T C 0.245 174.819 174.700 -0.210 0.000 1.158 123 T CA -0.539 61.540 62.100 -0.035 0.000 1.007 123 T CB 1.906 70.753 68.868 -0.036 0.000 1.186 123 T HN 1.044 nan 8.240 nan 0.000 0.499 124 N N -0.881 117.762 118.700 -0.096 0.000 2.829 124 N HA -0.153 4.583 4.740 -0.006 0.000 0.250 124 N C -1.138 174.283 175.510 -0.148 0.000 1.090 124 N CA 0.380 53.363 53.050 -0.112 0.000 0.781 124 N CB -2.010 36.397 38.487 -0.132 0.000 1.124 124 N HN 0.642 nan 8.380 nan 0.000 0.559 125 F N 1.089 121.033 119.950 -0.009 0.000 2.504 125 F HA 0.305 4.829 4.527 -0.005 0.000 0.369 125 F C -1.296 174.489 175.800 -0.025 0.000 1.082 125 F CA -1.563 56.416 58.000 -0.035 0.000 1.216 125 F CB 0.255 39.201 39.000 -0.090 0.000 1.108 125 F HN -0.034 nan 8.300 nan 0.000 0.554 126 P HA 0.006 nan 4.420 nan 0.000 0.261 126 P C -2.085 175.250 177.300 0.060 0.000 1.183 126 P CA -0.795 62.356 63.100 0.084 0.000 0.761 126 P CB 0.309 32.050 31.700 0.068 0.000 0.785 127 P HA -0.088 nan 4.420 nan 0.000 0.225 127 P C 0.138 177.432 177.300 -0.010 0.000 1.148 127 P CA 1.360 64.471 63.100 0.019 0.000 0.779 127 P CB -0.050 31.663 31.700 0.020 0.000 0.780 128 N N -1.460 117.233 118.700 -0.012 0.000 2.204 128 N HA 0.173 4.909 4.740 -0.006 0.000 0.219 128 N C 0.827 176.304 175.510 -0.055 0.000 1.151 128 N CA -0.295 52.736 53.050 -0.032 0.000 0.867 128 N CB 0.476 38.951 38.487 -0.020 0.000 1.043 128 N HN 0.051 nan 8.380 nan 0.000 0.516 129 G N 1.090 109.852 108.800 -0.064 0.000 2.528 129 G HA2 0.188 4.144 3.960 -0.006 0.000 0.289 129 G HA3 0.188 4.144 3.960 -0.006 0.000 0.289 129 G C -1.394 173.370 174.900 -0.228 0.000 1.192 129 G CA -1.130 43.895 45.100 -0.125 0.000 0.921 129 G HN -0.130 nan 8.290 nan 0.000 0.512 130 P HA -0.121 nan 4.420 nan 0.000 0.218 130 P C 1.882 178.936 177.300 -0.409 0.000 1.146 130 P CA 0.716 63.562 63.100 -0.424 0.000 0.813 130 P CB 0.141 31.453 31.700 -0.648 0.000 0.778 131 V N -0.057 119.575 119.914 -0.470 0.000 2.255 131 V HA -0.185 3.931 4.120 -0.006 0.000 0.243 131 V C 2.639 178.536 176.094 -0.328 0.000 1.038 131 V CA 1.756 63.773 62.300 -0.472 0.000 1.008 131 V CB -1.144 30.171 31.823 -0.846 0.000 0.645 131 V HN 0.010 nan 8.190 nan 0.000 0.449 132 M N -0.371 119.074 119.600 -0.258 0.000 2.296 132 M HA -0.061 4.415 4.480 -0.006 0.000 0.265 132 M C 1.855 178.074 176.300 -0.134 0.000 1.064 132 M CA 1.277 56.490 55.300 -0.144 0.000 1.109 132 M CB -1.036 31.521 32.600 -0.072 0.000 1.396 132 M HN 0.346 nan 8.290 nan 0.000 0.430 133 Q N 0.648 120.355 119.800 -0.155 0.000 2.360 133 Q HA 0.115 4.451 4.340 -0.006 0.000 0.202 133 Q C -0.178 175.729 176.000 -0.154 0.000 0.915 133 Q CA 0.016 55.738 55.803 -0.135 0.000 0.943 133 Q CB 0.139 28.804 28.738 -0.121 0.000 1.064 133 Q HN 0.473 nan 8.270 nan 0.000 0.511 134 K N 0.788 121.072 120.400 -0.193 0.000 3.689 134 K HA -0.210 4.107 4.320 -0.006 0.000 0.276 134 K C 0.059 176.553 176.600 -0.178 0.000 0.932 134 K CA 0.506 56.668 56.287 -0.208 0.000 0.758 134 K CB -1.003 31.375 32.500 -0.203 0.000 1.500 134 K HN 0.106 nan 8.250 nan 0.000 0.448 135 K N 0.275 120.559 120.400 -0.194 0.000 2.506 135 K HA 0.017 4.334 4.320 -0.006 0.000 0.204 135 K C 0.261 176.764 176.600 -0.163 0.000 1.045 135 K CA 0.187 56.378 56.287 -0.160 0.000 1.074 135 K CB 0.956 33.363 32.500 -0.155 0.000 0.842 135 K HN 0.484 nan 8.250 nan 0.000 0.514 136 T N -2.216 112.226 114.554 -0.186 0.000 2.909 136 T HA 0.312 4.658 4.350 -0.006 0.000 0.289 136 T C 1.090 175.717 174.700 -0.122 0.000 1.005 136 T CA -0.678 61.322 62.100 -0.166 0.000 1.084 136 T CB 1.159 69.900 68.868 -0.211 0.000 0.975 136 T HN -0.035 nan 8.240 nan 0.000 0.509 137 L N 0.830 121.999 121.223 -0.091 0.000 2.286 137 L HA 0.390 4.727 4.340 -0.006 0.000 0.203 137 L C 0.978 177.834 176.870 -0.023 0.000 1.068 137 L CA 0.197 55.011 54.840 -0.043 0.000 0.811 137 L CB -0.254 41.788 42.059 -0.029 0.000 0.989 137 L HN 0.875 nan 8.230 nan 0.000 0.467 138 K N -1.928 118.444 120.400 -0.046 0.000 2.772 138 K HA 0.169 4.486 4.320 -0.006 0.000 0.292 138 K C -2.101 174.479 176.600 -0.034 0.000 1.049 138 K CA -0.882 55.403 56.287 -0.002 0.000 0.846 138 K CB 0.222 32.777 32.500 0.093 0.000 1.514 138 K HN -0.203 nan 8.250 nan 0.000 0.373 139 W N 1.873 123.250 121.300 0.129 0.000 2.218 139 W HA 0.239 4.896 4.660 -0.004 0.000 0.326 139 W C 0.486 177.056 176.519 0.087 0.000 1.276 139 W CA -0.160 57.249 57.345 0.106 0.000 1.210 139 W CB 0.691 30.191 29.460 0.066 0.000 1.143 139 W HN 0.319 nan 8.180 nan 0.000 0.563 140 E N 3.575 123.981 120.200 0.343 0.000 2.404 140 E HA 0.062 4.408 4.350 -0.006 0.000 0.261 140 E C -1.760 174.933 176.600 0.154 0.000 1.074 140 E CA -1.304 55.217 56.400 0.202 0.000 0.917 140 E CB -0.305 29.458 29.700 0.105 0.000 0.965 140 E HN 0.081 nan 8.360 nan 0.000 0.433 141 P HA 0.021 nan 4.420 nan 0.000 0.271 141 P C -0.490 176.815 177.300 0.008 0.000 1.233 141 P CA -0.109 63.028 63.100 0.061 0.000 0.789 141 P CB 0.683 32.414 31.700 0.052 0.000 0.951 142 S N -1.058 114.640 115.700 -0.003 0.000 2.638 142 S HA 0.675 5.142 4.470 -0.006 0.000 0.274 142 S C -1.030 173.578 174.600 0.014 0.000 1.157 142 S CA -0.606 57.568 58.200 -0.042 0.000 0.826 142 S CB 1.343 64.441 63.200 -0.169 0.000 1.139 142 S HN 0.337 nan 8.310 nan 0.000 0.474 143 T N 1.313 115.868 114.554 0.001 0.000 2.881 143 T HA 0.482 4.829 4.350 -0.006 0.000 0.291 143 T C -1.228 173.518 174.700 0.076 0.000 0.990 143 T CA -0.433 61.692 62.100 0.042 0.000 0.976 143 T CB 1.336 70.201 68.868 -0.005 0.000 0.970 143 T HN 0.720 nan 8.240 nan 0.000 0.438 144 E N 2.770 123.046 120.200 0.128 0.000 2.175 144 E HA 0.378 4.724 4.350 -0.006 0.000 0.278 144 E C -0.598 176.051 176.600 0.082 0.000 0.969 144 E CA -0.761 55.698 56.400 0.098 0.000 0.796 144 E CB 0.900 30.707 29.700 0.179 0.000 1.104 144 E HN 0.357 nan 8.360 nan 0.000 0.395 145 K N 4.811 125.240 120.400 0.047 0.000 2.213 145 K HA 0.350 4.666 4.320 -0.006 0.000 0.270 145 K C -1.338 175.200 176.600 -0.103 0.000 1.002 145 K CA -0.592 55.654 56.287 -0.068 0.000 0.868 145 K CB 0.597 33.093 32.500 -0.007 0.000 1.093 145 K HN 0.422 nan 8.250 nan 0.000 0.454 146 L N 5.227 126.278 121.223 -0.286 0.000 2.365 146 L HA 0.489 4.825 4.340 -0.006 0.000 0.273 146 L C -0.315 176.469 176.870 -0.142 0.000 1.000 146 L CA -0.717 53.982 54.840 -0.235 0.000 0.819 146 L CB 1.683 43.479 42.059 -0.437 0.000 1.284 146 L HN 0.750 nan 8.230 nan 0.000 0.418 147 H N 0.869 119.849 119.070 -0.150 0.000 3.008 147 H HA 0.607 5.160 4.556 -0.006 0.000 0.354 147 H C -1.356 173.922 175.328 -0.083 0.000 1.252 147 H CA -1.045 54.942 56.048 -0.101 0.000 1.117 147 H CB 1.244 30.953 29.762 -0.088 0.000 1.857 147 H HN 0.247 nan 8.280 nan 0.000 0.547 148 V N 1.989 121.842 119.914 -0.102 0.000 2.498 148 V HA 0.336 4.452 4.120 -0.006 0.000 0.279 148 V C 0.393 176.451 176.094 -0.060 0.000 1.048 148 V CA -0.189 62.026 62.300 -0.142 0.000 0.967 148 V CB 0.665 32.454 31.823 -0.057 0.000 0.988 148 V HN 0.761 nan 8.190 nan 0.000 0.473 149 R N 3.311 123.740 120.500 -0.119 0.000 2.574 149 R HA 0.449 4.786 4.340 -0.006 0.000 0.288 149 R C -0.328 175.957 176.300 -0.025 0.000 1.004 149 R CA -0.373 55.717 56.100 -0.016 0.000 0.895 149 R CB 0.885 31.198 30.300 0.022 0.000 1.191 149 R HN 0.662 nan 8.270 nan 0.000 0.444 150 D N 3.199 123.599 120.400 0.001 0.000 2.882 150 D HA -0.171 4.465 4.640 -0.006 0.000 0.229 150 D C 0.687 176.987 176.300 0.001 0.000 1.167 150 D CA 2.541 56.541 54.000 0.001 0.000 0.759 150 D CB -0.901 39.899 40.800 -0.000 0.000 1.088 150 D HN 1.054 nan 8.370 nan 0.000 0.425 151 G N -2.145 106.654 108.800 -0.002 0.000 2.176 151 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.253 151 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.253 151 G C 0.269 175.180 174.900 0.018 0.000 0.979 151 G CA 0.422 45.528 45.100 0.011 0.000 0.641 151 G HN 0.534 nan 8.290 nan 0.000 0.530 152 L N -0.692 120.517 121.223 -0.024 0.000 2.279 152 L HA 0.828 5.165 4.340 -0.006 0.000 0.262 152 L C -0.036 176.706 176.870 -0.214 0.000 1.019 152 L CA -1.482 53.328 54.840 -0.051 0.000 0.823 152 L CB 1.592 43.649 42.059 -0.003 0.000 1.358 152 L HN 0.045 nan 8.230 nan 0.000 0.432 153 L N 1.481 122.463 121.223 -0.402 0.000 2.276 153 L HA 0.546 4.882 4.340 -0.006 0.000 0.286 153 L C -0.651 176.119 176.870 -0.167 0.000 1.061 153 L CA -0.010 54.550 54.840 -0.467 0.000 0.807 153 L CB 1.420 42.887 42.059 -0.987 0.000 1.177 153 L HN 0.240 nan 8.230 nan 0.000 0.429 154 V N 4.374 124.120 119.914 -0.280 0.000 2.604 154 V HA 0.833 4.950 4.120 -0.006 0.000 0.305 154 V C 0.380 176.407 176.094 -0.113 0.000 1.043 154 V CA -0.417 61.746 62.300 -0.228 0.000 0.888 154 V CB 1.531 33.107 31.823 -0.411 0.000 0.995 154 V HN 0.904 nan 8.190 nan 0.000 0.429 155 G N 2.680 111.520 108.800 0.067 0.000 2.513 155 G HA2 0.661 4.618 3.960 -0.006 0.000 0.317 155 G HA3 0.661 4.618 3.960 -0.006 0.000 0.317 155 G C -1.129 173.813 174.900 0.070 0.000 1.277 155 G CA -0.657 44.508 45.100 0.109 0.000 0.955 155 G HN 0.689 nan 8.290 nan 0.000 0.484 156 N N -0.152 118.589 118.700 0.068 0.000 2.269 156 N HA 0.724 5.460 4.740 -0.006 0.000 0.304 156 N C -0.857 174.668 175.510 0.024 0.000 1.072 156 N CA -0.607 52.474 53.050 0.052 0.000 0.802 156 N CB 2.520 41.039 38.487 0.054 0.000 1.348 156 N HN 0.420 nan 8.380 nan 0.000 0.484 157 I N 0.226 120.795 120.570 -0.002 0.000 2.607 157 I HA 0.316 4.482 4.170 -0.006 0.000 0.290 157 I C -1.062 174.989 176.117 -0.110 0.000 1.129 157 I CA -0.874 60.369 61.300 -0.096 0.000 1.042 157 I CB 2.180 40.010 38.000 -0.282 0.000 1.242 157 I HN 0.390 nan 8.210 nan 0.000 0.421 158 N N 6.585 125.221 118.700 -0.106 0.000 2.482 158 N HA 0.376 5.112 4.740 -0.006 0.000 0.242 158 N C -0.538 174.878 175.510 -0.156 0.000 1.100 158 N CA -0.449 52.543 53.050 -0.097 0.000 0.946 158 N CB 0.565 39.016 38.487 -0.060 0.000 1.227 158 N HN 0.352 nan 8.380 nan 0.000 0.508 159 M N 1.716 121.188 119.600 -0.213 0.000 2.359 159 M HA 0.613 5.089 4.480 -0.006 0.000 0.322 159 M C -0.080 176.268 176.300 0.080 0.000 1.166 159 M CA -0.713 54.448 55.300 -0.231 0.000 1.067 159 M CB 1.391 33.562 32.600 -0.715 0.000 1.523 159 M HN 0.427 nan 8.290 nan 0.000 0.467 160 A N 2.852 125.829 122.820 0.262 0.000 2.459 160 A HA 0.750 5.067 4.320 -0.006 0.000 0.296 160 A C -1.448 176.361 177.584 0.375 0.000 1.039 160 A CA -0.680 51.520 52.037 0.272 0.000 0.698 160 A CB 1.242 20.262 19.000 0.033 0.000 1.261 160 A HN 0.774 nan 8.150 nan 0.000 0.405 161 L N 2.488 123.846 121.223 0.225 0.000 2.272 161 L HA 0.416 4.753 4.340 -0.006 0.000 0.289 161 L C -0.173 176.802 176.870 0.177 0.000 1.032 161 L CA -0.801 54.054 54.840 0.026 0.000 0.810 161 L CB 1.438 43.389 42.059 -0.181 0.000 1.205 161 L HN 0.731 nan 8.230 nan 0.000 0.422 162 L N 4.786 126.085 121.223 0.126 0.000 2.453 162 L HA 0.223 4.559 4.340 -0.006 0.000 0.272 162 L C -0.469 176.356 176.870 -0.074 0.000 1.182 162 L CA 0.709 55.533 54.840 -0.026 0.000 0.858 162 L CB 0.288 42.349 42.059 0.004 0.000 1.120 162 L HN 0.411 nan 8.230 nan 0.000 0.474 163 L N 4.319 125.470 121.223 -0.120 0.000 2.325 163 L HA 0.395 4.731 4.340 -0.006 0.000 0.278 163 L C 0.359 177.172 176.870 -0.095 0.000 1.023 163 L CA -0.782 53.998 54.840 -0.100 0.000 0.811 163 L CB 1.535 43.542 42.059 -0.086 0.000 1.249 163 L HN 0.624 nan 8.230 nan 0.000 0.431 164 E N 1.432 121.581 120.200 -0.086 0.000 2.558 164 E HA 0.076 4.422 4.350 -0.006 0.000 0.255 164 E C 0.906 177.466 176.600 -0.066 0.000 0.968 164 E CA 1.057 57.414 56.400 -0.070 0.000 0.939 164 E CB 0.342 30.001 29.700 -0.069 0.000 0.921 164 E HN 0.835 nan 8.360 nan 0.000 0.477 165 G N 2.672 111.438 108.800 -0.056 0.000 2.176 165 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.253 165 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.253 165 G C 0.465 175.334 174.900 -0.052 0.000 0.979 165 G CA -0.105 44.966 45.100 -0.048 0.000 0.641 165 G HN 1.377 nan 8.290 nan 0.000 0.530 166 G N -1.737 107.019 108.800 -0.073 0.000 2.587 166 G HA2 0.567 4.524 3.960 -0.006 0.000 0.686 166 G HA3 0.567 4.524 3.960 -0.006 0.000 0.686 166 G C 1.055 175.884 174.900 -0.118 0.000 1.236 166 G CA 0.962 46.008 45.100 -0.091 0.000 0.820 166 G HN 2.627 nan 8.290 nan 0.000 0.645 167 G N 0.544 109.234 108.800 -0.184 0.000 2.796 167 G HA2 0.308 4.264 3.960 -0.006 0.000 0.571 167 G HA3 0.308 4.264 3.960 -0.006 0.000 0.571 167 G C -0.459 174.234 174.900 -0.345 0.000 1.370 167 G CA 0.309 45.299 45.100 -0.183 0.000 0.856 167 G HN 1.804 nan 8.290 nan 0.000 0.538 168 H N -1.336 117.782 119.070 0.080 0.000 2.679 168 H HA 0.570 5.123 4.556 -0.005 0.000 0.367 168 H C -1.172 174.269 175.328 0.187 0.000 1.162 168 H CA -0.311 55.805 56.048 0.114 0.000 1.181 168 H CB 2.120 31.939 29.762 0.094 0.000 1.693 168 H HN 0.661 nan 8.280 nan 0.000 0.538 169 Y N 2.586 123.001 120.300 0.192 0.000 2.326 169 Y HA 0.355 4.902 4.550 -0.005 0.000 0.331 169 Y C -1.362 174.685 175.900 0.245 0.000 0.962 169 Y CA -0.730 57.477 58.100 0.178 0.000 1.167 169 Y CB 0.491 39.023 38.460 0.121 0.000 1.148 169 Y HN 0.409 nan 8.280 nan 0.000 0.463 170 L N 6.217 127.413 121.223 -0.046 0.000 2.357 170 L HA 0.602 4.938 4.340 -0.006 0.000 0.273 170 L C -0.489 176.297 176.870 -0.141 0.000 1.080 170 L CA -0.910 53.909 54.840 -0.036 0.000 0.803 170 L CB 1.422 43.484 42.059 0.006 0.000 1.174 170 L HN 0.799 nan 8.230 nan 0.000 0.443 171 C N 1.602 120.858 119.300 -0.074 0.000 2.752 171 C HA 0.383 4.840 4.460 -0.006 0.000 0.360 171 C C -1.185 173.773 174.990 -0.054 0.000 1.081 171 C CA -0.734 58.157 59.018 -0.211 0.000 1.272 171 C CB 1.366 28.869 27.740 -0.395 0.000 1.754 171 C HN 0.759 nan 8.230 nan 0.000 0.483 172 D N 3.946 124.310 120.400 -0.060 0.000 2.232 172 D HA 0.419 5.055 4.640 -0.006 0.000 0.242 172 D C -0.751 175.619 176.300 0.117 0.000 1.093 172 D CA 0.146 54.157 54.000 0.017 0.000 0.845 172 D CB 1.106 41.894 40.800 -0.020 0.000 1.124 172 D HN 0.374 nan 8.370 nan 0.000 0.467 173 F N 1.759 121.594 119.950 -0.191 0.000 2.415 173 F HA 0.298 4.821 4.527 -0.006 0.000 0.348 173 F C 0.793 176.504 175.800 -0.147 0.000 1.119 173 F CA -0.714 57.166 58.000 -0.200 0.000 1.069 173 F CB 1.361 40.212 39.000 -0.249 0.000 1.124 173 F HN -0.017 nan 8.300 nan 0.000 0.472 174 K N 2.441 122.817 120.400 -0.039 0.000 2.376 174 K HA 0.620 4.936 4.320 -0.006 0.000 0.257 174 K C -1.279 175.243 176.600 -0.129 0.000 0.939 174 K CA -0.351 55.906 56.287 -0.051 0.000 0.809 174 K CB 1.354 33.824 32.500 -0.049 0.000 1.121 174 K HN 0.677 nan 8.250 nan 0.000 0.425 175 T N 2.111 116.568 114.554 -0.160 0.000 2.841 175 T HA 0.326 4.673 4.350 -0.006 0.000 0.283 175 T C -0.927 173.542 174.700 -0.384 0.000 1.000 175 T CA -0.603 61.288 62.100 -0.349 0.000 0.977 175 T CB 1.735 70.227 68.868 -0.626 0.000 0.979 175 T HN 0.468 nan 8.240 nan 0.000 0.446 176 T N 3.166 117.520 114.554 -0.335 0.000 2.770 176 T HA 0.485 4.831 4.350 -0.006 0.000 0.283 176 T C -1.023 173.570 174.700 -0.178 0.000 0.988 176 T CA -0.510 61.462 62.100 -0.213 0.000 0.957 176 T CB 0.198 69.020 68.868 -0.077 0.000 0.930 176 T HN 0.421 nan 8.240 nan 0.000 0.443 177 Y N 1.999 122.373 120.300 0.123 0.000 2.328 177 Y HA 0.530 5.077 4.550 -0.006 0.000 0.337 177 Y C 0.560 176.630 175.900 0.283 0.000 1.008 177 Y CA -0.969 57.316 58.100 0.309 0.000 1.129 177 Y CB 1.265 39.931 38.460 0.345 0.000 1.185 177 Y HN 0.415 nan 8.280 nan 0.000 0.476 178 K N 2.700 123.421 120.400 0.536 0.000 2.559 178 K HA 0.747 5.063 4.320 -0.006 0.000 0.249 178 K C -0.826 175.985 176.600 0.351 0.000 0.958 178 K CA -0.539 55.983 56.287 0.390 0.000 0.901 178 K CB 0.708 33.334 32.500 0.210 0.000 1.124 178 K HN 0.832 nan 8.250 nan 0.000 0.437 179 A N 3.585 126.543 122.820 0.231 0.000 2.445 179 A HA 0.156 4.473 4.320 -0.006 0.000 0.242 179 A C 0.255 177.816 177.584 -0.037 0.000 1.075 179 A CA -0.064 51.928 52.037 -0.075 0.000 0.777 179 A CB 0.383 19.049 19.000 -0.557 0.000 1.013 179 A HN 0.926 nan 8.150 nan 0.000 0.493 180 K N 0.135 120.494 120.400 -0.069 0.000 2.404 180 K HA 0.046 4.362 4.320 -0.006 0.000 0.194 180 K C 0.310 176.868 176.600 -0.069 0.000 1.023 180 K CA 0.697 56.954 56.287 -0.051 0.000 1.094 180 K CB 0.012 32.484 32.500 -0.047 0.000 0.841 180 K HN 0.777 nan 8.250 nan 0.000 0.523 181 K N -1.559 118.776 120.400 -0.109 0.000 2.466 181 K HA 0.347 4.663 4.320 -0.006 0.000 0.260 181 K C -0.690 175.839 176.600 -0.119 0.000 1.011 181 K CA -0.977 55.254 56.287 -0.094 0.000 0.871 181 K CB 1.499 33.946 32.500 -0.088 0.000 1.404 181 K HN -0.324 nan 8.250 nan 0.000 0.450 182 V N 2.228 122.090 119.914 -0.087 0.000 2.485 182 V HA 0.169 4.285 4.120 -0.006 0.000 0.287 182 V C 0.069 176.089 176.094 -0.123 0.000 1.022 182 V CA -0.276 61.973 62.300 -0.085 0.000 1.067 182 V CB 0.346 32.140 31.823 -0.049 0.000 0.967 182 V HN 0.566 nan 8.190 nan 0.000 0.479 183 V N 2.672 122.486 119.914 -0.168 0.000 2.864 183 V HA 0.555 4.672 4.120 -0.006 0.000 0.314 183 V C -0.180 175.844 176.094 -0.117 0.000 1.073 183 V CA -1.081 61.098 62.300 -0.202 0.000 0.956 183 V CB 1.749 33.327 31.823 -0.408 0.000 1.023 183 V HN 0.811 nan 8.190 nan 0.000 0.435 184 Q N 2.155 121.898 119.800 -0.096 0.000 2.274 184 Q HA 0.324 4.660 4.340 -0.006 0.000 0.280 184 Q C -1.005 174.978 176.000 -0.028 0.000 1.047 184 Q CA -0.112 55.660 55.803 -0.051 0.000 0.907 184 Q CB 0.593 29.301 28.738 -0.049 0.000 1.171 184 Q HN 0.773 nan 8.270 nan 0.000 0.381 185 L N 7.397 128.627 121.223 0.011 0.000 2.326 185 L HA 0.467 4.803 4.340 -0.006 0.000 0.278 185 L C -1.849 175.026 176.870 0.007 0.000 1.092 185 L CA -2.029 52.836 54.840 0.041 0.000 0.810 185 L CB 0.773 42.856 42.059 0.041 0.000 1.153 185 L HN 0.614 nan 8.230 nan 0.000 0.439 186 P HA 0.206 nan 4.420 nan 0.000 0.279 186 P C -1.106 176.233 177.300 0.064 0.000 1.252 186 P CA -0.633 62.463 63.100 -0.007 0.000 0.811 186 P CB 1.009 32.648 31.700 -0.101 0.000 1.035 187 D N -0.211 120.255 120.400 0.109 0.000 2.384 187 D HA 0.228 4.864 4.640 -0.006 0.000 0.244 187 D C 0.414 176.844 176.300 0.218 0.000 1.251 187 D CA 0.031 54.115 54.000 0.140 0.000 0.961 187 D CB 0.214 41.102 40.800 0.147 0.000 1.116 187 D HN 0.398 nan 8.370 nan 0.000 0.484 188 A N 1.045 123.951 122.820 0.143 0.000 2.546 188 A HA 0.255 4.571 4.320 -0.006 0.000 0.243 188 A C 0.312 177.944 177.584 0.080 0.000 1.063 188 A CA 0.389 52.462 52.037 0.060 0.000 0.757 188 A CB -0.298 18.685 19.000 -0.030 0.000 0.991 188 A HN 0.758 nan 8.150 nan 0.000 0.503 189 H N -0.271 118.635 119.070 -0.272 0.000 2.928 189 H HA 0.723 5.275 4.556 -0.006 0.000 0.285 189 H C -1.777 173.136 175.328 -0.691 0.000 1.438 189 H CA -1.186 54.625 56.048 -0.395 0.000 1.176 189 H CB 0.781 30.404 29.762 -0.232 0.000 1.864 189 H HN 0.419 nan 8.280 nan 0.000 0.567 190 F N -0.325 119.595 119.950 -0.051 0.000 2.561 190 F HA 0.574 5.097 4.527 -0.006 0.000 0.321 190 F C -0.251 175.457 175.800 -0.154 0.000 1.065 190 F CA -1.132 56.789 58.000 -0.130 0.000 0.934 190 F CB 2.423 41.385 39.000 -0.064 0.000 1.215 190 F HN 0.223 nan 8.300 nan 0.000 0.471 191 V N 1.761 121.667 119.914 -0.013 0.000 2.407 191 V HA 0.311 4.427 4.120 -0.006 0.000 0.291 191 V C -1.017 174.935 176.094 -0.237 0.000 1.018 191 V CA -0.860 61.321 62.300 -0.198 0.000 0.842 191 V CB 1.557 33.197 31.823 -0.305 0.000 0.996 191 V HN 0.604 nan 8.190 nan 0.000 0.426 192 D N 3.525 123.766 120.400 -0.264 0.000 2.264 192 D HA 0.426 5.063 4.640 -0.006 0.000 0.250 192 D C -0.235 175.853 176.300 -0.353 0.000 1.113 192 D CA -0.006 53.864 54.000 -0.216 0.000 0.871 192 D CB 0.858 41.555 40.800 -0.172 0.000 1.167 192 D HN 0.523 nan 8.370 nan 0.000 0.447 193 H N 1.283 120.279 119.070 -0.122 0.000 2.679 193 H HA 0.532 5.085 4.556 -0.006 0.000 0.367 193 H C -0.256 175.035 175.328 -0.061 0.000 1.162 193 H CA -0.687 55.297 56.048 -0.106 0.000 1.181 193 H CB 2.691 32.377 29.762 -0.128 0.000 1.693 193 H HN 0.202 nan 8.280 nan 0.000 0.538 194 R N 2.448 123.031 120.500 0.139 0.000 2.518 194 R HA 0.327 4.664 4.340 -0.006 0.000 0.296 194 R C -1.568 174.865 176.300 0.221 0.000 1.080 194 R CA -0.497 55.705 56.100 0.169 0.000 0.922 194 R CB 1.402 31.811 30.300 0.183 0.000 1.184 194 R HN 0.614 nan 8.270 nan 0.000 0.445 195 I N 3.237 123.924 120.570 0.195 0.000 2.392 195 I HA 0.375 4.541 4.170 -0.006 0.000 0.295 195 I C -0.925 175.366 176.117 0.290 0.000 0.985 195 I CA -0.293 61.145 61.300 0.229 0.000 1.221 195 I CB 1.287 39.379 38.000 0.153 0.000 1.366 195 I HN 0.683 nan 8.210 nan 0.000 0.467 196 E N 7.097 127.484 120.200 0.311 0.000 2.304 196 E HA 0.386 4.732 4.350 -0.006 0.000 0.277 196 E C -1.191 175.540 176.600 0.219 0.000 0.898 196 E CA -0.687 55.862 56.400 0.248 0.000 0.764 196 E CB 2.622 32.431 29.700 0.182 0.000 1.216 196 E HN 0.502 nan 8.360 nan 0.000 0.419 197 I N 4.139 124.819 120.570 0.182 0.000 2.436 197 I HA -0.006 4.160 4.170 -0.006 0.000 0.289 197 I C 1.187 177.344 176.117 0.067 0.000 1.083 197 I CA 0.184 61.563 61.300 0.131 0.000 1.372 197 I CB 0.475 38.558 38.000 0.139 0.000 1.408 197 I HN 0.539 nan 8.210 nan 0.000 0.516 198 L N 6.288 127.536 121.223 0.042 0.000 2.341 198 L HA 0.279 4.615 4.340 -0.006 0.000 0.214 198 L C 0.985 177.835 176.870 -0.033 0.000 1.115 198 L CA 0.080 54.918 54.840 -0.004 0.000 0.820 198 L CB -0.381 41.675 42.059 -0.007 0.000 0.944 198 L HN 0.778 nan 8.230 nan 0.000 0.452 199 G N 0.329 109.098 108.800 -0.052 0.000 2.556 199 G HA2 0.349 4.305 3.960 -0.006 0.000 0.294 199 G HA3 0.349 4.305 3.960 -0.006 0.000 0.294 199 G C -1.975 172.823 174.900 -0.170 0.000 1.516 199 G CA -0.610 44.429 45.100 -0.100 0.000 0.824 199 G HN 0.063 nan 8.290 nan 0.000 0.535 200 N N 0.292 118.841 118.700 -0.251 0.000 2.745 200 N HA 0.380 5.117 4.740 -0.006 0.000 0.256 200 N C -1.760 173.529 175.510 -0.368 0.000 1.268 200 N CA -0.758 52.054 53.050 -0.396 0.000 0.887 200 N CB 2.195 40.227 38.487 -0.758 0.000 1.575 200 N HN 0.629 nan 8.380 nan 0.000 0.496 201 D N -0.396 119.804 120.400 -0.333 0.000 2.329 201 D HA 0.153 4.790 4.640 -0.006 0.000 0.246 201 D C 1.247 177.340 176.300 -0.345 0.000 1.111 201 D CA -0.184 53.660 54.000 -0.259 0.000 0.941 201 D CB 0.830 41.533 40.800 -0.161 0.000 1.169 201 D HN 0.541 nan 8.370 nan 0.000 0.441 202 S N 0.676 116.241 115.700 -0.225 0.000 2.387 202 S HA -0.249 4.217 4.470 -0.006 0.000 0.230 202 S C 1.104 175.641 174.600 -0.105 0.000 1.035 202 S CA 1.188 59.278 58.200 -0.183 0.000 1.014 202 S CB -0.345 62.799 63.200 -0.094 0.000 0.836 202 S HN 0.542 nan 8.310 nan 0.000 0.466 203 D N 0.261 120.615 120.400 -0.076 0.000 2.347 203 D HA 0.054 4.691 4.640 -0.006 0.000 0.215 203 D C -0.156 176.218 176.300 0.123 0.000 0.976 203 D CA 0.378 54.387 54.000 0.015 0.000 0.884 203 D CB -0.374 40.416 40.800 -0.016 0.000 0.915 203 D HN 0.582 nan 8.370 nan 0.000 0.526 204 Y N -0.746 119.464 120.300 -0.150 0.000 4.490 204 Y HA -0.286 4.260 4.550 -0.007 0.000 0.233 204 Y C 1.367 177.166 175.900 -0.167 0.000 1.101 204 Y CA 0.214 58.173 58.100 -0.235 0.000 2.010 204 Y CB -2.195 36.121 38.460 -0.241 0.000 1.622 204 Y HN 0.067 nan 8.280 nan 0.000 0.675 205 N N 0.664 119.354 118.700 -0.017 0.000 2.188 205 N HA -0.055 4.682 4.740 -0.006 0.000 0.184 205 N C 0.357 175.860 175.510 -0.011 0.000 1.018 205 N CA 1.371 54.427 53.050 0.010 0.000 0.858 205 N CB 0.067 38.554 38.487 -0.001 0.000 0.989 205 N HN 0.465 nan 8.380 nan 0.000 0.426 206 K N 0.515 120.864 120.400 -0.085 0.000 2.413 206 K HA 0.507 4.824 4.320 -0.006 0.000 0.257 206 K C -1.278 175.215 176.600 -0.179 0.000 0.946 206 K CA -0.385 55.848 56.287 -0.090 0.000 0.823 206 K CB 2.850 35.308 32.500 -0.071 0.000 1.109 206 K HN -0.283 nan 8.250 nan 0.000 0.427 207 V N 3.108 122.926 119.914 -0.160 0.000 2.577 207 V HA 0.322 4.438 4.120 -0.006 0.000 0.303 207 V C -0.585 175.464 176.094 -0.074 0.000 1.042 207 V CA -0.970 61.202 62.300 -0.214 0.000 0.872 207 V CB 1.813 33.363 31.823 -0.456 0.000 0.998 207 V HN 0.619 nan 8.190 nan 0.000 0.423 208 K N 3.950 124.316 120.400 -0.057 0.000 2.211 208 K HA 0.684 5.000 4.320 -0.006 0.000 0.275 208 K C -1.505 175.124 176.600 0.048 0.000 1.024 208 K CA -0.551 55.739 56.287 0.005 0.000 0.887 208 K CB 1.357 33.855 32.500 -0.003 0.000 1.084 208 K HN 0.521 nan 8.250 nan 0.000 0.463 209 L N 5.308 126.589 121.223 0.096 0.000 2.381 209 L HA 0.481 4.817 4.340 -0.006 0.000 0.268 209 L C -1.802 175.182 176.870 0.190 0.000 0.997 209 L CA -0.651 54.281 54.840 0.152 0.000 0.818 209 L CB 1.549 43.711 42.059 0.172 0.000 1.310 209 L HN 0.686 nan 8.230 nan 0.000 0.416 210 Y N 3.273 123.609 120.300 0.061 0.000 2.512 210 Y HA 0.683 5.230 4.550 -0.006 0.000 0.348 210 Y C -1.224 174.717 175.900 0.068 0.000 0.990 210 Y CA -0.477 57.647 58.100 0.040 0.000 1.033 210 Y CB 1.668 40.150 38.460 0.035 0.000 1.259 210 Y HN 0.740 nan 8.280 nan 0.000 0.461 211 E N 3.847 123.785 120.200 -0.437 0.000 2.340 211 E HA 0.244 4.590 4.350 -0.006 0.000 0.273 211 E C -2.133 174.129 176.600 -0.563 0.000 0.891 211 E CA -0.830 55.398 56.400 -0.287 0.000 0.757 211 E CB 2.020 31.674 29.700 -0.077 0.000 1.231 211 E HN 0.953 nan 8.360 nan 0.000 0.439 212 H N 1.172 120.068 119.070 -0.291 0.000 2.589 212 H HA 0.747 5.299 4.556 -0.006 0.000 0.351 212 H C -1.752 173.520 175.328 -0.093 0.000 1.074 212 H CA -0.639 55.299 56.048 -0.184 0.000 1.203 212 H CB 1.740 31.519 29.762 0.028 0.000 1.558 212 H HN 0.521 nan 8.280 nan 0.000 0.522 213 A N 4.329 127.218 122.820 0.114 0.000 2.488 213 A HA 0.570 4.886 4.320 -0.006 0.000 0.298 213 A C -1.681 175.805 177.584 -0.164 0.000 1.044 213 A CA -0.526 51.398 52.037 -0.189 0.000 0.693 213 A CB 1.778 20.599 19.000 -0.298 0.000 1.272 213 A HN 0.420 nan 8.150 nan 0.000 0.402 214 V N 1.473 121.215 119.914 -0.287 0.000 2.569 214 V HA 0.683 4.799 4.120 -0.006 0.000 0.301 214 V C 0.461 176.375 176.094 -0.300 0.000 1.044 214 V CA -0.259 61.900 62.300 -0.234 0.000 0.874 214 V CB 1.540 33.252 31.823 -0.185 0.000 1.002 214 V HN 1.482 nan 8.190 nan 0.000 0.424 215 A N 5.752 128.321 122.820 -0.419 0.000 2.302 215 A HA 0.993 5.310 4.320 -0.006 0.000 0.285 215 A C 0.086 177.488 177.584 -0.302 0.000 1.105 215 A CA -0.334 51.405 52.037 -0.496 0.000 0.816 215 A CB 0.724 18.954 19.000 -1.283 0.000 1.067 215 A HN 1.079 nan 8.150 nan 0.000 0.489 216 R N -0.265 120.138 120.500 -0.162 0.000 2.741 216 R HA 0.517 4.853 4.340 -0.006 0.000 0.276 216 R C -1.815 174.502 176.300 0.029 0.000 1.028 216 R CA -0.857 55.191 56.100 -0.087 0.000 0.865 216 R CB 0.379 30.673 30.300 -0.009 0.000 1.268 216 R HN 0.477 nan 8.270 nan 0.000 0.475 217 Y N 0.156 120.570 120.300 0.188 0.000 2.418 217 Y HA 0.414 4.960 4.550 -0.006 0.000 0.327 217 Y C 1.159 177.208 175.900 0.248 0.000 1.309 217 Y CA -0.597 57.673 58.100 0.284 0.000 1.423 217 Y CB 1.101 39.659 38.460 0.162 0.000 1.423 217 Y HN 0.689 nan 8.280 nan 0.000 0.532 218 S N 2.499 118.482 115.700 0.473 0.000 2.558 218 S HA 0.004 4.470 4.470 -0.006 0.000 0.291 218 S C -1.454 173.193 174.600 0.079 0.000 1.306 218 S CA -0.976 57.301 58.200 0.127 0.000 1.056 218 S CB 0.111 63.396 63.200 0.141 0.000 0.836 218 S HN 0.497 nan 8.310 nan 0.000 0.504 219 P HA 0.159 nan 4.420 nan 0.000 0.245 219 P C -0.387 176.917 177.300 0.007 0.000 1.206 219 P CA 0.366 63.468 63.100 0.003 0.000 0.781 219 P CB -0.014 31.667 31.700 -0.032 0.000 0.994 220 L N 2.748 123.972 121.223 0.003 0.000 2.275 220 L HA 0.411 4.747 4.340 -0.006 0.000 0.288 220 L C -1.955 174.924 176.870 0.015 0.000 1.046 220 L CA -2.265 52.577 54.840 0.003 0.000 0.805 220 L CB 0.666 42.720 42.059 -0.008 0.000 1.193 220 L HN -0.153 nan 8.230 nan 0.000 0.426 221 P HA 0.082 nan 4.420 nan 0.000 0.276 221 P C -0.278 177.030 177.300 0.013 0.000 1.230 221 P CA -0.291 62.819 63.100 0.016 0.000 0.776 221 P CB 1.499 33.210 31.700 0.019 0.000 0.888 222 S N 1.919 117.624 115.700 0.009 0.000 2.568 222 S HA 0.001 4.467 4.470 -0.006 0.000 0.282 222 S C 1.120 175.733 174.600 0.022 0.000 1.338 222 S CA -0.228 57.976 58.200 0.007 0.000 1.045 222 S CB 0.160 63.355 63.200 -0.009 0.000 0.873 222 S HN 0.325 nan 8.310 nan 0.000 0.516 223 Q N 2.036 121.848 119.800 0.020 0.000 2.402 223 Q HA 0.215 4.552 4.340 -0.006 0.000 0.206 223 Q C 0.081 176.107 176.000 0.045 0.000 0.919 223 Q CA 0.363 56.184 55.803 0.029 0.000 0.923 223 Q CB 0.179 28.930 28.738 0.020 0.000 1.048 223 Q HN 0.539 nan 8.270 nan 0.000 0.515 224 V N 0.682 120.620 119.914 0.040 0.000 2.612 224 V HA 0.277 4.393 4.120 -0.006 0.000 0.301 224 V C -0.102 176.052 176.094 0.099 0.000 1.046 224 V CA -1.196 61.140 62.300 0.059 0.000 0.946 224 V CB 1.535 33.366 31.823 0.013 0.000 1.003 224 V HN 0.281 nan 8.190 nan 0.000 0.459 225 W N 0.000 121.292 121.300 -0.013 0.000 2.388 225 W HA 0.000 4.656 4.660 -0.006 0.000 0.303 225 W CA 0.000 57.336 57.345 -0.015 0.000 1.226 225 W CB 0.000 29.453 29.460 -0.012 0.000 1.126 225 W HN 0.000 nan 8.180 nan 0.000 0.535