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 1etz_1_A DATA FIRST_RESID 1 DATA SEQUENCE FAVVTQESAL TTSPGETVTL TcRSSTGAVT TSNYAIWVQE KPDHLFSGLI DATA SEQUENCE GGTNNRVPGV PARFSGSLIG DKAALTVTGA QTEDEAIYFc ALWYSNHWVF DATA SEQUENCE GGGTKLTVLG QPKSSPSVTL FTPSSEELET NKATLVcTIT DFYPGVVTVD DATA SEQUENCE WKVDGTPVTQ GMETTQPSKQ SNNKYMASSY LTLTARAWER HSSYScQVTH DATA SEQUENCE EGHTVEKSLS RAECS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.726 175.800 -0.123 0.000 0.967 1 F CA 0.000 57.941 58.000 -0.098 0.000 1.383 1 F CB 0.000 38.948 39.000 -0.087 0.000 1.145 2 A N 2.038 124.814 122.820 -0.074 0.000 2.331 2 A HA 0.721 5.041 4.320 -0.000 0.000 0.283 2 A C -0.194 177.349 177.584 -0.068 0.000 1.142 2 A CA -0.133 51.785 52.037 -0.198 0.000 0.812 2 A CB 0.680 19.223 19.000 -0.762 0.000 1.074 2 A HN 0.517 nan 8.150 nan 0.000 0.497 3 V N 1.640 121.563 119.914 0.015 0.000 2.444 3 V HA 0.647 4.767 4.120 -0.000 0.000 0.294 3 V C -0.397 175.761 176.094 0.107 0.000 1.022 3 V CA -0.734 61.608 62.300 0.071 0.000 0.850 3 V CB 1.010 32.874 31.823 0.068 0.000 0.992 3 V HN 0.558 nan 8.190 nan 0.000 0.426 4 V N 5.029 125.026 119.914 0.139 0.000 2.488 4 V HA 0.454 4.574 4.120 -0.000 0.000 0.277 4 V C 0.741 176.901 176.094 0.110 0.000 1.046 4 V CA 0.505 62.886 62.300 0.134 0.000 0.986 4 V CB 1.204 33.108 31.823 0.134 0.000 0.989 4 V HN 1.095 nan 8.190 nan 0.000 0.475 5 T N 6.211 120.821 114.554 0.094 0.000 2.887 5 T HA 0.733 5.083 4.350 -0.000 0.000 0.288 5 T C -0.686 174.065 174.700 0.086 0.000 1.021 5 T CA -0.678 61.475 62.100 0.087 0.000 1.000 5 T CB 1.708 70.622 68.868 0.076 0.000 1.034 5 T HN 0.853 nan 8.240 nan 0.000 0.467 6 Q N 0.365 120.218 119.800 0.088 0.000 2.527 6 Q HA 0.509 4.849 4.340 -0.000 0.000 0.280 6 Q C -1.641 174.413 176.000 0.089 0.000 0.977 6 Q CA -1.240 54.624 55.803 0.103 0.000 0.837 6 Q CB 0.935 29.743 28.738 0.118 0.000 1.454 6 Q HN 0.331 nan 8.270 nan 0.000 0.387 7 E N 1.173 121.427 120.200 0.090 0.000 2.653 7 E HA -0.112 4.238 4.350 -0.000 0.000 0.264 7 E C 0.731 177.363 176.600 0.053 0.000 0.949 7 E CA 1.157 57.596 56.400 0.065 0.000 0.953 7 E CB 0.552 30.290 29.700 0.063 0.000 0.925 7 E HN 0.724 nan 8.360 nan 0.000 0.475 8 S N 2.183 117.904 115.700 0.034 0.000 2.387 8 S HA 0.134 4.604 4.470 -0.000 0.000 0.226 8 S C 0.726 175.332 174.600 0.009 0.000 1.026 8 S CA 0.345 58.558 58.200 0.022 0.000 0.972 8 S CB 0.249 63.458 63.200 0.014 0.000 0.814 8 S HN 0.634 nan 8.310 nan 0.000 0.477 9 A N -0.200 122.623 122.820 0.005 0.000 2.594 9 A HA 0.744 5.064 4.320 -0.000 0.000 0.296 9 A C -1.665 175.914 177.584 -0.007 0.000 1.061 9 A CA -0.814 51.218 52.037 -0.007 0.000 0.689 9 A CB 0.901 19.879 19.000 -0.037 0.000 1.280 9 A HN 0.361 nan 8.150 nan 0.000 0.406 10 L N 0.598 121.819 121.223 -0.004 0.000 2.472 10 L HA 0.707 5.047 4.340 -0.000 0.000 0.260 10 L C -0.295 176.564 176.870 -0.019 0.000 0.963 10 L CA -0.309 54.525 54.840 -0.009 0.000 0.829 10 L CB 2.938 45.002 42.059 0.008 0.000 1.348 10 L HN 0.786 nan 8.230 nan 0.000 0.408 11 T N 0.134 114.669 114.554 -0.033 0.000 2.912 11 T HA 0.757 5.107 4.350 -0.000 0.000 0.288 11 T C -0.666 174.023 174.700 -0.018 0.000 1.030 11 T CA -0.450 61.628 62.100 -0.037 0.000 1.020 11 T CB 2.151 70.978 68.868 -0.069 0.000 1.056 11 T HN 0.663 nan 8.240 nan 0.000 0.480 12 T N 0.226 114.778 114.554 -0.003 0.000 2.711 12 T HA 0.614 4.964 4.350 -0.000 0.000 0.302 12 T C -1.467 173.245 174.700 0.020 0.000 1.373 12 T CA -0.504 61.597 62.100 0.002 0.000 1.000 12 T CB 1.306 70.171 68.868 -0.006 0.000 1.483 12 T HN 0.513 nan 8.240 nan 0.000 0.499 13 S N 1.888 117.597 115.700 0.015 0.000 2.600 13 S HA 0.706 5.176 4.470 -0.000 0.000 0.300 13 S C -2.813 171.797 174.600 0.017 0.000 1.087 13 S CA -1.150 57.066 58.200 0.028 0.000 0.965 13 S CB 1.667 64.880 63.200 0.022 0.000 1.089 13 S HN 0.577 nan 8.310 nan 0.000 0.496 14 P HA 0.247 nan 4.420 nan 0.000 0.264 14 P C 0.776 178.072 177.300 -0.006 0.000 1.193 14 P CA 0.991 64.097 63.100 0.010 0.000 0.763 14 P CB 0.222 31.932 31.700 0.018 0.000 0.810 15 G N 1.439 110.225 108.800 -0.024 0.000 2.157 15 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.239 15 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.239 15 G C -0.034 174.843 174.900 -0.037 0.000 0.982 15 G CA -0.334 44.747 45.100 -0.031 0.000 0.650 15 G HN 0.534 nan 8.290 nan 0.000 0.527 16 E N 0.048 120.225 120.200 -0.039 0.000 2.232 16 E HA 0.590 4.940 4.350 -0.000 0.000 0.265 16 E C -0.493 176.069 176.600 -0.064 0.000 1.001 16 E CA -0.503 55.872 56.400 -0.043 0.000 0.870 16 E CB 1.210 30.892 29.700 -0.030 0.000 1.175 16 E HN 0.065 nan 8.360 nan 0.000 0.407 17 T N 1.356 115.873 114.554 -0.063 0.000 2.743 17 T HA 0.334 4.684 4.350 -0.000 0.000 0.292 17 T C -0.823 173.832 174.700 -0.075 0.000 0.972 17 T CA -0.410 61.642 62.100 -0.080 0.000 0.967 17 T CB 0.822 69.646 68.868 -0.072 0.000 0.926 17 T HN 0.130 nan 8.240 nan 0.000 0.459 18 V N 3.867 123.725 119.914 -0.094 0.000 2.769 18 V HA 0.779 4.898 4.120 -0.000 0.000 0.312 18 V C -0.610 175.419 176.094 -0.108 0.000 1.061 18 V CA -0.282 61.968 62.300 -0.083 0.000 0.931 18 V CB 2.483 34.263 31.823 -0.073 0.000 1.010 18 V HN 0.915 nan 8.190 nan 0.000 0.433 19 T N 6.859 121.360 114.554 -0.088 0.000 2.861 19 T HA 0.700 5.049 4.350 -0.000 0.000 0.287 19 T C -1.134 173.522 174.700 -0.073 0.000 1.003 19 T CA -0.281 61.756 62.100 -0.105 0.000 0.977 19 T CB 1.336 70.157 68.868 -0.079 0.000 0.996 19 T HN 0.425 nan 8.240 nan 0.000 0.448 20 L N 2.961 124.121 121.223 -0.105 0.000 2.334 20 L HA 0.762 5.102 4.340 -0.000 0.000 0.273 20 L C 0.862 177.804 176.870 0.120 0.000 1.013 20 L CA -0.550 54.301 54.840 0.018 0.000 0.816 20 L CB 1.791 43.877 42.059 0.044 0.000 1.278 20 L HN 0.836 nan 8.230 nan 0.000 0.431 21 T N -2.323 112.377 114.554 0.244 0.000 2.926 21 T HA 0.678 5.028 4.350 -0.000 0.000 0.289 21 T C -0.805 174.114 174.700 0.364 0.000 1.054 21 T CA -0.800 61.477 62.100 0.295 0.000 1.015 21 T CB 1.744 70.708 68.868 0.160 0.000 1.167 21 T HN 0.669 nan 8.240 nan 0.000 0.526 22 c N 2.548 121.326 118.600 0.297 0.000 2.522 22 c HA 0.802 5.372 4.570 -0.000 0.000 0.344 22 c C -0.419 173.739 174.090 0.114 0.000 1.104 22 c CA -0.621 55.800 56.329 0.152 0.000 1.317 22 c CB -0.470 42.073 42.510 0.056 0.000 1.896 22 c HN 1.273 nan 8.230 nan 0.000 0.443 23 R N 3.500 124.055 120.500 0.092 0.000 2.892 23 R HA 0.922 5.262 4.340 -0.000 0.000 0.265 23 R C -0.711 175.647 176.300 0.096 0.000 1.025 23 R CA -0.247 55.905 56.100 0.087 0.000 0.982 23 R CB 1.515 31.863 30.300 0.080 0.000 1.185 23 R HN 0.676 nan 8.270 nan 0.000 0.484 24 S N -0.128 115.637 115.700 0.108 0.000 2.513 24 S HA 0.230 4.700 4.470 -0.000 0.000 0.299 24 S C 0.588 175.254 174.600 0.109 0.000 1.087 24 S CA -0.320 57.970 58.200 0.150 0.000 1.012 24 S CB 1.834 65.188 63.200 0.257 0.000 1.044 24 S HN 0.799 nan 8.310 nan 0.000 0.485 25 S N 2.295 118.048 115.700 0.089 0.000 2.383 25 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 25 S C 1.705 176.336 174.600 0.053 0.000 1.030 25 S CA 1.727 59.961 58.200 0.058 0.000 1.002 25 S CB -1.524 61.701 63.200 0.041 0.000 0.829 25 S HN 0.793 nan 8.310 nan 0.000 0.467 26 T N 1.504 116.094 114.554 0.061 0.000 2.699 26 T HA 0.266 4.616 4.350 -0.000 0.000 0.268 26 T C 1.097 175.835 174.700 0.063 0.000 1.036 26 T CA 1.555 63.690 62.100 0.059 0.000 1.147 26 T CB -0.825 68.093 68.868 0.082 0.000 0.862 26 T HN 0.848 nan 8.240 nan 0.000 0.446 27 G N -0.556 108.288 108.800 0.074 0.000 2.566 27 G HA2 0.496 4.455 3.960 -0.000 0.000 0.138 27 G HA3 0.496 4.455 3.960 -0.000 0.000 0.138 27 G C -1.412 173.521 174.900 0.056 0.000 1.133 27 G CA -0.246 44.887 45.100 0.055 0.000 1.037 27 G HN 0.438 nan 8.290 nan 0.000 0.491 28 A N -0.588 122.257 122.820 0.041 0.000 2.302 28 A HA 0.718 5.038 4.320 -0.000 0.000 0.285 28 A C 0.238 177.837 177.584 0.025 0.000 1.105 28 A CA -0.202 51.855 52.037 0.033 0.000 0.816 28 A CB 0.978 19.991 19.000 0.022 0.000 1.067 28 A HN 1.423 nan 8.150 nan 0.000 0.489 29 V N 1.645 121.571 119.914 0.021 0.000 2.649 29 V HA 0.550 4.669 4.120 -0.000 0.000 0.292 29 V C 0.815 176.895 176.094 -0.023 0.000 1.055 29 V CA 0.417 62.714 62.300 -0.005 0.000 1.023 29 V CB 0.946 32.779 31.823 0.016 0.000 0.992 29 V HN 1.171 nan 8.190 nan 0.000 0.480 30 T N -0.539 113.975 114.554 -0.066 0.000 2.865 30 T HA 0.274 4.624 4.350 -0.000 0.000 0.294 30 T C 0.951 175.562 174.700 -0.148 0.000 1.119 30 T CA -0.014 62.036 62.100 -0.083 0.000 1.007 30 T CB 1.468 70.287 68.868 -0.082 0.000 1.225 30 T HN 0.460 nan 8.240 nan 0.000 0.515 31 T N 1.487 115.947 114.554 -0.157 0.000 2.721 31 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 31 T C 2.061 176.433 174.700 -0.547 0.000 1.038 31 T CA 2.142 64.097 62.100 -0.241 0.000 1.145 31 T CB -0.762 68.005 68.868 -0.167 0.000 0.858 31 T HN 0.712 nan 8.240 nan 0.000 0.459 32 S N 1.586 117.011 115.700 -0.459 0.000 2.469 32 S HA -0.081 4.389 4.470 -0.000 0.000 0.238 32 S C 1.733 175.991 174.600 -0.569 0.000 0.998 32 S CA 0.880 58.743 58.200 -0.561 0.000 0.957 32 S CB -0.438 62.630 63.200 -0.220 0.000 0.764 32 S HN 0.647 nan 8.310 nan 0.000 0.514 33 N N -0.014 118.440 118.700 -0.411 0.000 2.446 33 N HA 0.063 4.803 4.740 -0.000 0.000 0.179 33 N C -0.707 174.746 175.510 -0.094 0.000 1.054 33 N CA 0.033 52.919 53.050 -0.273 0.000 0.905 33 N CB -0.124 38.211 38.487 -0.253 0.000 0.973 33 N HN 0.246 nan 8.380 nan 0.000 0.448 34 Y N -0.479 119.807 120.300 -0.024 0.000 3.108 34 Y HA -0.270 4.280 4.550 -0.000 0.000 0.208 34 Y C 0.437 176.453 175.900 0.193 0.000 1.245 34 Y CA -0.326 57.811 58.100 0.062 0.000 1.171 34 Y CB -2.568 35.900 38.460 0.013 0.000 1.331 34 Y HN 0.043 nan 8.280 nan 0.000 0.534 35 A N 0.299 123.249 122.820 0.217 0.000 2.573 35 A HA 0.308 4.628 4.320 -0.000 0.000 0.250 35 A C 0.297 177.992 177.584 0.186 0.000 1.049 35 A CA 0.234 52.377 52.037 0.176 0.000 0.767 35 A CB 0.007 19.120 19.000 0.189 0.000 0.965 35 A HN 0.388 nan 8.150 nan 0.000 0.514 36 I N 1.530 122.099 120.570 -0.001 0.000 2.607 36 I HA 0.633 4.803 4.170 -0.000 0.000 0.305 36 I C -0.718 175.295 176.117 -0.174 0.000 0.995 36 I CA -0.286 60.973 61.300 -0.067 0.000 1.148 36 I CB 1.658 39.441 38.000 -0.362 0.000 1.323 36 I HN 0.716 nan 8.210 nan 0.000 0.461 37 W N 5.652 126.975 121.300 0.038 0.000 2.830 37 W HA 0.654 5.315 4.660 0.000 0.000 0.335 37 W C -0.928 175.677 176.519 0.144 0.000 1.043 37 W CA -0.729 56.684 57.345 0.114 0.000 1.239 37 W CB 1.744 31.264 29.460 0.100 0.000 1.378 37 W HN 0.325 nan 8.180 nan 0.000 0.456 38 V N 0.353 120.519 119.914 0.420 0.000 3.046 38 V HA 0.675 4.795 4.120 -0.000 0.000 0.316 38 V C -0.815 175.545 176.094 0.444 0.000 1.104 38 V CA -1.176 61.349 62.300 0.375 0.000 1.006 38 V CB 1.905 33.914 31.823 0.310 0.000 1.058 38 V HN 0.562 nan 8.190 nan 0.000 0.440 39 Q N 0.991 120.975 119.800 0.306 0.000 2.337 39 Q HA 0.472 4.812 4.340 -0.000 0.000 0.266 39 Q C -1.064 174.982 176.000 0.078 0.000 1.023 39 Q CA -0.468 55.382 55.803 0.078 0.000 0.829 39 Q CB 2.162 30.895 28.738 -0.008 0.000 1.306 39 Q HN 0.976 nan 8.270 nan 0.000 0.449 40 E N 3.602 123.762 120.200 -0.067 0.000 2.102 40 E HA 0.247 4.597 4.350 -0.000 0.000 0.263 40 E C -1.295 175.144 176.600 -0.267 0.000 0.894 40 E CA -0.565 55.704 56.400 -0.218 0.000 0.746 40 E CB 0.892 30.566 29.700 -0.044 0.000 1.129 40 E HN 0.247 nan 8.360 nan 0.000 0.416 41 K N 4.325 124.565 120.400 -0.267 0.000 2.118 41 K HA 0.354 4.674 4.320 -0.000 0.000 0.267 41 K C -2.436 174.040 176.600 -0.206 0.000 0.991 41 K CA -2.306 53.873 56.287 -0.179 0.000 0.916 41 K CB 0.949 33.379 32.500 -0.117 0.000 1.041 41 K HN 0.326 nan 8.250 nan 0.000 0.455 42 P HA -0.021 nan 4.420 nan 0.000 0.262 42 P C -0.973 176.242 177.300 -0.142 0.000 1.182 42 P CA 0.600 63.614 63.100 -0.144 0.000 0.761 42 P CB 0.438 32.085 31.700 -0.089 0.000 0.795 43 D N 0.861 121.159 120.400 -0.170 0.000 3.152 43 D HA -0.107 4.532 4.640 -0.000 0.000 0.208 43 D C 0.002 176.276 176.300 -0.044 0.000 1.019 43 D CA 0.016 53.964 54.000 -0.087 0.000 0.932 43 D CB -1.860 38.915 40.800 -0.042 0.000 1.054 43 D HN 0.666 nan 8.370 nan 0.000 0.453 44 H N -1.594 117.360 119.070 -0.193 0.000 2.862 44 H HA -0.202 4.354 4.556 -0.000 0.000 0.290 44 H C -0.087 175.017 175.328 -0.373 0.000 1.211 44 H CA 0.663 56.537 56.048 -0.290 0.000 1.140 44 H CB -1.220 28.519 29.762 -0.038 0.000 1.341 44 H HN 0.151 nan 8.280 nan 0.000 0.392 45 L N 1.398 122.414 121.223 -0.344 0.000 2.282 45 L HA 0.273 4.613 4.340 -0.000 0.000 0.287 45 L C 0.352 177.020 176.870 -0.337 0.000 1.075 45 L CA 0.404 55.113 54.840 -0.219 0.000 0.839 45 L CB -0.571 41.409 42.059 -0.131 0.000 1.219 45 L HN 0.030 nan 8.230 nan 0.000 0.434 46 F N 1.102 121.069 119.950 0.029 0.000 2.470 46 F HA 0.731 5.258 4.527 -0.000 0.000 0.329 46 F C 0.534 176.344 175.800 0.017 0.000 1.072 46 F CA -0.479 57.536 58.000 0.026 0.000 0.989 46 F CB 2.050 41.054 39.000 0.008 0.000 1.193 46 F HN 0.440 nan 8.300 nan 0.000 0.481 47 S N -0.119 115.719 115.700 0.230 0.000 2.543 47 S HA 0.640 5.110 4.470 -0.000 0.000 0.273 47 S C -0.699 173.967 174.600 0.111 0.000 1.152 47 S CA -1.074 57.201 58.200 0.125 0.000 0.910 47 S CB 1.049 64.287 63.200 0.064 0.000 1.105 47 S HN 0.980 nan 8.310 nan 0.000 0.465 48 G N 0.945 109.788 108.800 0.072 0.000 2.365 48 G HA2 0.475 4.435 3.960 -0.000 0.000 0.249 48 G HA3 0.475 4.435 3.960 -0.000 0.000 0.249 48 G C 0.029 174.954 174.900 0.041 0.000 1.288 48 G CA -0.313 44.824 45.100 0.061 0.000 0.887 48 G HN 0.554 nan 8.290 nan 0.000 0.524 49 L N 2.353 123.618 121.223 0.070 0.000 2.590 49 L HA 0.463 4.803 4.340 -0.000 0.000 0.181 49 L C 0.741 177.644 176.870 0.055 0.000 1.134 49 L CA 0.640 55.486 54.840 0.010 0.000 0.850 49 L CB -0.157 41.915 42.059 0.021 0.000 1.172 49 L HN 0.325 nan 8.230 nan 0.000 0.498 50 I N -0.905 119.757 120.570 0.154 0.000 2.603 50 I HA 0.623 4.793 4.170 -0.000 0.000 0.300 50 I C 0.194 176.408 176.117 0.163 0.000 1.017 50 I CA -0.530 60.869 61.300 0.166 0.000 1.098 50 I CB 1.028 39.166 38.000 0.231 0.000 1.279 50 I HN 0.172 nan 8.210 nan 0.000 0.437 51 G N 1.218 110.095 108.800 0.128 0.000 2.658 51 G HA2 0.619 4.579 3.960 -0.000 0.000 0.292 51 G HA3 0.619 4.579 3.960 -0.000 0.000 0.292 51 G C 0.106 175.089 174.900 0.139 0.000 1.320 51 G CA -0.072 45.092 45.100 0.107 0.000 0.933 51 G HN 1.024 nan 8.290 nan 0.000 0.476 52 G N -0.263 108.635 108.800 0.163 0.000 2.596 52 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.304 52 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.304 52 G C 1.262 176.293 174.900 0.218 0.000 1.189 52 G CA 2.086 47.315 45.100 0.215 0.000 0.986 52 G HN 2.151 nan 8.290 nan 0.000 0.548 53 T N -0.818 113.832 114.554 0.161 0.000 3.009 53 T HA 0.237 4.587 4.350 -0.000 0.000 0.267 53 T C 0.916 175.701 174.700 0.143 0.000 0.942 53 T CA 1.075 63.275 62.100 0.167 0.000 0.883 53 T CB -0.314 68.621 68.868 0.112 0.000 1.192 53 T HN 1.387 nan 8.240 nan 0.000 0.524 54 N N 0.270 119.031 118.700 0.102 0.000 2.381 54 N HA 0.137 4.877 4.740 -0.000 0.000 0.257 54 N C -0.718 174.826 175.510 0.058 0.000 1.409 54 N CA -0.539 52.550 53.050 0.066 0.000 0.836 54 N CB 0.204 38.716 38.487 0.042 0.000 1.384 54 N HN 0.196 nan 8.380 nan 0.000 0.490 55 N N 1.322 120.066 118.700 0.072 0.000 2.392 55 N HA 0.201 4.941 4.740 -0.000 0.000 0.283 55 N C -1.099 174.448 175.510 0.060 0.000 1.003 55 N CA -0.363 52.721 53.050 0.058 0.000 0.892 55 N CB 2.242 40.762 38.487 0.055 0.000 1.193 55 N HN 0.175 nan 8.380 nan 0.000 0.487 56 R N 2.537 123.068 120.500 0.051 0.000 2.410 56 R HA 0.258 4.598 4.340 -0.000 0.000 0.288 56 R C -0.458 175.867 176.300 0.040 0.000 1.051 56 R CA -0.533 55.596 56.100 0.050 0.000 1.021 56 R CB 0.943 31.277 30.300 0.058 0.000 1.032 56 R HN 0.291 nan 8.270 nan 0.000 0.481 57 V N 6.665 126.599 119.914 0.033 0.000 2.572 57 V HA 0.102 4.222 4.120 -0.000 0.000 0.291 57 V C -1.947 174.162 176.094 0.026 0.000 1.039 57 V CA -1.337 60.978 62.300 0.025 0.000 1.055 57 V CB 1.029 32.864 31.823 0.019 0.000 0.969 57 V HN 0.790 nan 8.190 nan 0.000 0.482 58 P HA 0.198 nan 4.420 nan 0.000 0.257 58 P C 0.878 178.193 177.300 0.026 0.000 1.189 58 P CA 1.436 64.551 63.100 0.025 0.000 0.780 58 P CB 0.173 31.884 31.700 0.019 0.000 0.772 59 G N 1.631 110.452 108.800 0.034 0.000 2.545 59 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.195 59 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.195 59 G C 0.010 174.941 174.900 0.051 0.000 1.009 59 G CA -0.434 44.689 45.100 0.037 0.000 0.703 59 G HN 0.460 nan 8.290 nan 0.000 0.479 60 V N 3.293 123.237 119.914 0.050 0.000 2.637 60 V HA 0.375 4.495 4.120 -0.000 0.000 0.296 60 V C -1.362 174.827 176.094 0.159 0.000 1.046 60 V CA -0.784 61.557 62.300 0.069 0.000 1.066 60 V CB 0.942 32.766 31.823 0.001 0.000 0.968 60 V HN 0.186 nan 8.190 nan 0.000 0.483 61 P HA 0.050 nan 4.420 nan 0.000 0.264 61 P C 0.525 177.975 177.300 0.251 0.000 1.183 61 P CA 0.219 63.475 63.100 0.260 0.000 0.763 61 P CB 0.630 32.523 31.700 0.321 0.000 0.807 62 A N 4.597 127.484 122.820 0.112 0.000 2.178 62 A HA -0.196 4.123 4.320 -0.000 0.000 0.218 62 A C 1.808 179.400 177.584 0.013 0.000 1.157 62 A CA 1.143 53.220 52.037 0.067 0.000 0.689 62 A CB -0.812 18.207 19.000 0.031 0.000 0.787 62 A HN 0.674 nan 8.150 nan 0.000 0.465 63 R N -1.860 118.597 120.500 -0.071 0.000 2.316 63 R HA 0.087 4.427 4.340 -0.000 0.000 0.202 63 R C -0.706 175.392 176.300 -0.337 0.000 1.029 63 R CA 0.234 56.196 56.100 -0.231 0.000 1.018 63 R CB -0.435 29.669 30.300 -0.326 0.000 0.888 63 R HN 0.325 nan 8.270 nan 0.000 0.471 64 F N 1.743 121.660 119.950 -0.054 0.000 2.408 64 F HA 0.362 4.889 4.527 -0.000 0.000 0.344 64 F C 0.098 175.842 175.800 -0.092 0.000 1.112 64 F CA -0.512 57.434 58.000 -0.089 0.000 1.096 64 F CB 1.855 40.820 39.000 -0.059 0.000 1.129 64 F HN 0.027 nan 8.300 nan 0.000 0.486 65 S N 1.027 116.746 115.700 0.032 0.000 2.566 65 S HA 0.819 5.289 4.470 -0.000 0.000 0.273 65 S C -0.648 173.887 174.600 -0.107 0.000 1.157 65 S CA -0.987 57.198 58.200 -0.024 0.000 0.938 65 S CB 1.379 64.558 63.200 -0.035 0.000 1.087 65 S HN 0.912 nan 8.310 nan 0.000 0.474 66 G N 0.743 109.485 108.800 -0.097 0.000 2.473 66 G HA2 0.849 4.809 3.960 -0.000 0.000 0.321 66 G HA3 0.849 4.809 3.960 -0.000 0.000 0.321 66 G C -0.633 174.240 174.900 -0.045 0.000 1.200 66 G CA -0.542 44.469 45.100 -0.148 0.000 0.963 66 G HN 1.766 nan 8.290 nan 0.000 0.483 67 S N -0.506 115.181 115.700 -0.021 0.000 2.645 67 S HA 0.406 4.876 4.470 -0.000 0.000 0.268 67 S C -1.730 172.895 174.600 0.041 0.000 1.110 67 S CA -0.854 57.356 58.200 0.017 0.000 0.823 67 S CB 1.005 64.202 63.200 -0.005 0.000 1.091 67 S HN 0.558 nan 8.310 nan 0.000 0.466 68 L N 1.431 122.678 121.223 0.039 0.000 2.315 68 L HA 0.522 4.861 4.340 -0.000 0.000 0.283 68 L C -0.518 176.369 176.870 0.028 0.000 1.089 68 L CA -0.037 54.828 54.840 0.042 0.000 0.833 68 L CB 0.052 42.127 42.059 0.027 0.000 1.170 68 L HN 0.656 nan 8.230 nan 0.000 0.442 69 I N 4.510 125.102 120.570 0.036 0.000 2.460 69 I HA 0.448 4.618 4.170 -0.000 0.000 0.277 69 I C 0.963 177.097 176.117 0.028 0.000 1.057 69 I CA -0.164 61.150 61.300 0.024 0.000 1.179 69 I CB 0.604 38.615 38.000 0.018 0.000 1.329 69 I HN 0.798 nan 8.210 nan 0.000 0.478 70 G N 5.734 114.547 108.800 0.021 0.000 2.652 70 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.278 70 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.278 70 G C 0.408 175.323 174.900 0.025 0.000 1.263 70 G CA 0.414 45.527 45.100 0.021 0.000 0.966 70 G HN 0.660 nan 8.290 nan 0.000 0.544 71 D N 1.281 121.700 120.400 0.032 0.000 2.433 71 D HA 0.235 4.875 4.640 -0.000 0.000 0.211 71 D C 0.719 177.047 176.300 0.047 0.000 1.114 71 D CA 0.430 54.450 54.000 0.034 0.000 0.837 71 D CB 0.483 41.302 40.800 0.032 0.000 0.984 71 D HN 0.641 nan 8.370 nan 0.000 0.505 72 K N 0.297 120.732 120.400 0.059 0.000 2.295 72 K HA 0.714 5.034 4.320 -0.000 0.000 0.239 72 K C -0.738 175.928 176.600 0.110 0.000 0.991 72 K CA -1.013 55.327 56.287 0.087 0.000 0.845 72 K CB 2.336 34.897 32.500 0.100 0.000 1.197 72 K HN -0.025 nan 8.250 nan 0.000 0.441 73 A N 0.921 123.842 122.820 0.168 0.000 2.290 73 A HA 0.681 5.001 4.320 -0.000 0.000 0.310 73 A C -0.744 177.050 177.584 0.351 0.000 1.202 73 A CA -0.434 51.751 52.037 0.247 0.000 0.837 73 A CB 0.658 19.838 19.000 0.300 0.000 1.139 73 A HN 0.698 nan 8.150 nan 0.000 0.509 74 A N 1.700 124.642 122.820 0.203 0.000 2.380 74 A HA 0.762 5.082 4.320 -0.000 0.000 0.315 74 A C -1.109 176.291 177.584 -0.306 0.000 1.101 74 A CA -0.511 51.550 52.037 0.041 0.000 0.771 74 A CB 1.232 20.228 19.000 -0.007 0.000 1.287 74 A HN 1.522 nan 8.150 nan 0.000 0.436 75 L N 0.995 121.836 121.223 -0.637 0.000 2.349 75 L HA 0.695 5.034 4.340 -0.000 0.000 0.278 75 L C -0.651 175.952 176.870 -0.446 0.000 0.996 75 L CA 0.327 54.648 54.840 -0.865 0.000 0.825 75 L CB 2.027 43.109 42.059 -1.627 0.000 1.243 75 L HN 0.594 nan 8.230 nan 0.000 0.412 76 T N 4.787 119.164 114.554 -0.295 0.000 2.815 76 T HA 0.458 4.807 4.350 -0.000 0.000 0.289 76 T C -0.878 173.703 174.700 -0.199 0.000 1.000 76 T CA -0.340 61.637 62.100 -0.206 0.000 0.958 76 T CB 1.380 70.160 68.868 -0.146 0.000 0.944 76 T HN 0.521 nan 8.240 nan 0.000 0.442 77 V N 3.728 123.502 119.914 -0.234 0.000 2.333 77 V HA 0.524 4.644 4.120 -0.000 0.000 0.274 77 V C 0.024 175.962 176.094 -0.259 0.000 1.028 77 V CA -0.273 61.820 62.300 -0.345 0.000 0.851 77 V CB 0.861 32.389 31.823 -0.492 0.000 1.000 77 V HN 0.847 nan 8.190 nan 0.000 0.456 78 T N 5.887 120.298 114.554 -0.239 0.000 2.738 78 T HA 0.541 4.891 4.350 -0.000 0.000 0.294 78 T C 0.768 175.373 174.700 -0.158 0.000 0.914 78 T CA 0.770 62.772 62.100 -0.163 0.000 1.052 78 T CB 0.093 68.885 68.868 -0.128 0.000 0.897 78 T HN 2.018 nan 8.240 nan 0.000 0.522 79 G N 2.948 111.673 108.800 -0.125 0.000 2.623 79 G HA2 0.074 4.034 3.960 -0.000 0.000 0.281 79 G HA3 0.074 4.034 3.960 -0.000 0.000 0.281 79 G C 0.159 174.985 174.900 -0.125 0.000 1.087 79 G CA -0.550 44.489 45.100 -0.102 0.000 1.244 79 G HN 1.126 nan 8.290 nan 0.000 0.544 80 A N 1.291 124.041 122.820 -0.116 0.000 2.483 80 A HA 0.621 4.941 4.320 -0.000 0.000 0.238 80 A C 0.621 178.170 177.584 -0.057 0.000 1.070 80 A CA 0.366 52.337 52.037 -0.110 0.000 0.770 80 A CB 0.449 19.406 19.000 -0.071 0.000 1.008 80 A HN 0.684 nan 8.150 nan 0.000 0.497 81 Q N -0.249 119.530 119.800 -0.035 0.000 2.359 81 Q HA 0.352 4.692 4.340 -0.000 0.000 0.275 81 Q C 1.386 177.415 176.000 0.048 0.000 1.082 81 Q CA 0.213 56.019 55.803 0.005 0.000 0.849 81 Q CB 1.207 29.948 28.738 0.005 0.000 1.377 81 Q HN 0.942 nan 8.270 nan 0.000 0.452 82 T N -2.059 112.527 114.554 0.054 0.000 2.759 82 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 82 T C 1.156 175.912 174.700 0.093 0.000 1.042 82 T CA 1.698 63.844 62.100 0.076 0.000 1.140 82 T CB -0.026 68.875 68.868 0.054 0.000 0.864 82 T HN 0.689 nan 8.240 nan 0.000 0.455 83 E N 1.542 121.794 120.200 0.086 0.000 2.478 83 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 83 E C 0.707 177.397 176.600 0.151 0.000 1.046 83 E CA 0.827 57.287 56.400 0.100 0.000 0.870 83 E CB -0.355 29.397 29.700 0.088 0.000 0.818 83 E HN 0.515 nan 8.360 nan 0.000 0.527 84 D N 1.508 122.017 120.400 0.183 0.000 2.340 84 D HA -0.047 4.593 4.640 -0.000 0.000 0.220 84 D C 0.156 176.641 176.300 0.309 0.000 1.039 84 D CA 0.207 54.384 54.000 0.294 0.000 0.866 84 D CB -0.036 40.916 40.800 0.253 0.000 0.913 84 D HN 0.405 nan 8.370 nan 0.000 0.523 85 E N 0.970 121.297 120.200 0.211 0.000 2.161 85 E HA 0.310 4.660 4.350 -0.000 0.000 0.263 85 E C -0.571 176.109 176.600 0.134 0.000 1.185 85 E CA -0.323 56.196 56.400 0.198 0.000 0.938 85 E CB 0.204 30.026 29.700 0.204 0.000 1.023 85 E HN 0.100 nan 8.360 nan 0.000 0.433 86 A N 4.557 127.426 122.820 0.081 0.000 2.594 86 A HA 0.568 4.887 4.320 -0.000 0.000 0.307 86 A C -1.294 176.129 177.584 -0.269 0.000 1.203 86 A CA -0.804 51.145 52.037 -0.147 0.000 0.644 86 A CB 0.959 19.766 19.000 -0.322 0.000 1.349 86 A HN 0.535 nan 8.150 nan 0.000 0.510 87 I N 0.745 121.073 120.570 -0.403 0.000 2.378 87 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 87 I C -1.572 174.221 176.117 -0.539 0.000 0.992 87 I CA -0.300 60.784 61.300 -0.360 0.000 1.154 87 I CB 1.333 39.175 38.000 -0.263 0.000 1.315 87 I HN 0.561 nan 8.210 nan 0.000 0.448 88 Y N 5.855 126.088 120.300 -0.111 0.000 2.328 88 Y HA 0.497 5.047 4.550 -0.000 0.000 0.337 88 Y C -0.384 175.467 175.900 -0.083 0.000 0.966 88 Y CA -0.582 57.551 58.100 0.055 0.000 1.136 88 Y CB 1.139 39.753 38.460 0.256 0.000 1.170 88 Y HN 0.301 nan 8.280 nan 0.000 0.470 89 F N 2.380 122.530 119.950 0.334 0.000 2.470 89 F HA 0.682 5.208 4.527 -0.000 0.000 0.329 89 F C 0.242 176.014 175.800 -0.048 0.000 1.072 89 F CA -1.020 57.095 58.000 0.192 0.000 0.989 89 F CB 1.333 40.492 39.000 0.264 0.000 1.193 89 F HN 0.571 nan 8.300 nan 0.000 0.481 90 c N 0.774 119.294 118.600 -0.133 0.000 2.889 90 c HA 1.011 5.581 4.570 -0.000 0.000 0.307 90 c C -0.716 173.127 174.090 -0.412 0.000 1.251 90 c CA -0.819 55.069 56.329 -0.735 0.000 1.593 90 c CB 0.821 42.477 42.510 -1.423 0.000 2.104 90 c HN 1.155 nan 8.230 nan 0.000 0.476 91 A N 1.870 124.374 122.820 -0.527 0.000 2.515 91 A HA 0.863 5.183 4.320 -0.000 0.000 0.298 91 A C -1.727 175.819 177.584 -0.062 0.000 1.059 91 A CA -0.409 51.321 52.037 -0.511 0.000 0.698 91 A CB 1.126 19.295 19.000 -1.385 0.000 1.289 91 A HN 0.924 nan 8.150 nan 0.000 0.404 92 L N 1.644 122.905 121.223 0.063 0.000 2.362 92 L HA 0.561 4.901 4.340 -0.000 0.000 0.271 92 L C -0.615 176.104 176.870 -0.252 0.000 1.002 92 L CA -0.416 54.393 54.840 -0.052 0.000 0.818 92 L CB 1.795 43.666 42.059 -0.314 0.000 1.298 92 L HN 0.814 nan 8.230 nan 0.000 0.420 93 W N 4.080 124.890 121.300 -0.816 0.000 2.349 93 W HA 0.359 5.019 4.660 0.000 0.000 0.309 93 W C -1.641 174.356 176.519 -0.870 0.000 1.083 93 W CA -0.562 56.086 57.345 -1.162 0.000 1.224 93 W CB 1.139 29.658 29.460 -1.569 0.000 1.256 93 W HN 0.477 nan 8.180 nan 0.000 0.461 94 Y N 6.185 125.827 120.300 -1.097 0.000 2.944 94 Y HA 0.090 4.640 4.550 0.000 0.000 0.335 94 Y C 1.535 176.886 175.900 -0.916 0.000 1.075 94 Y CA 0.390 58.005 58.100 -0.809 0.000 1.240 94 Y CB 0.536 38.587 38.460 -0.681 0.000 1.167 94 Y HN 0.626 nan 8.280 nan 0.000 0.555 95 S N 0.457 115.790 115.700 -0.611 0.000 1.980 95 S HA -0.401 4.069 4.470 -0.000 0.000 0.219 95 S C 0.849 175.221 174.600 -0.380 0.000 1.055 95 S CA 2.168 60.212 58.200 -0.260 0.000 1.668 95 S CB -1.268 61.880 63.200 -0.087 0.000 2.236 95 S HN 0.772 nan 8.310 nan 0.000 0.569 96 N N 2.049 120.281 118.700 -0.779 0.000 2.142 96 N HA 0.166 4.906 4.740 -0.000 0.000 0.233 96 N C -0.158 174.901 175.510 -0.751 0.000 1.335 96 N CA 0.338 53.040 53.050 -0.580 0.000 0.837 96 N CB 0.111 38.517 38.487 -0.135 0.000 1.238 96 N HN 1.050 nan 8.380 nan 0.000 0.501 97 H N -2.673 115.540 119.070 -1.428 0.000 3.037 97 H HA 0.353 4.909 4.556 -0.000 0.000 0.336 97 H C -1.896 173.020 175.328 -0.686 0.000 1.323 97 H CA -0.675 54.904 56.048 -0.783 0.000 1.159 97 H CB 0.008 29.574 29.762 -0.326 0.000 1.882 97 H HN -0.029 nan 8.280 nan 0.000 0.535 98 W N 1.545 122.817 121.300 -0.047 0.000 2.496 98 W HA 0.483 5.143 4.660 -0.000 0.000 0.327 98 W C -0.005 176.560 176.519 0.075 0.000 1.086 98 W CA -0.927 56.424 57.345 0.010 0.000 1.222 98 W CB 2.006 31.520 29.460 0.090 0.000 1.304 98 W HN 0.530 nan 8.180 nan 0.000 0.547 99 V N 3.265 123.362 119.914 0.305 0.000 2.419 99 V HA 0.491 4.611 4.120 -0.000 0.000 0.287 99 V C -0.830 175.387 176.094 0.205 0.000 1.017 99 V CA -1.168 61.315 62.300 0.304 0.000 0.844 99 V CB -0.175 31.827 31.823 0.298 0.000 1.011 99 V HN 0.412 nan 8.190 nan 0.000 0.429 100 F N 4.123 124.170 119.950 0.162 0.000 2.490 100 F HA 0.673 5.200 4.527 -0.000 0.000 0.336 100 F C 1.598 177.470 175.800 0.121 0.000 1.178 100 F CA 1.555 59.613 58.000 0.096 0.000 1.301 100 F CB 0.976 39.974 39.000 -0.004 0.000 1.175 100 F HN 0.759 nan 8.300 nan 0.000 0.593 101 G N 0.259 109.244 108.800 0.307 0.000 2.510 101 G HA2 0.407 4.367 3.960 -0.000 0.000 0.280 101 G HA3 0.407 4.367 3.960 -0.000 0.000 0.280 101 G C 0.936 176.044 174.900 0.347 0.000 1.386 101 G CA -0.256 44.990 45.100 0.244 0.000 1.047 101 G HN 0.848 nan 8.290 nan 0.000 0.527 102 G N -1.816 107.138 108.800 0.258 0.000 2.492 102 G HA2 0.473 4.433 3.960 -0.000 0.000 0.214 102 G HA3 0.473 4.433 3.960 -0.000 0.000 0.214 102 G C 0.837 175.887 174.900 0.251 0.000 1.147 102 G CA 0.986 46.246 45.100 0.267 0.000 0.809 102 G HN 1.979 nan 8.290 nan 0.000 0.533 103 G N -1.957 106.875 108.800 0.052 0.000 2.592 103 G HA2 0.270 4.230 3.960 -0.000 0.000 0.685 103 G HA3 0.270 4.230 3.960 -0.000 0.000 0.685 103 G C -0.834 173.978 174.900 -0.147 0.000 1.278 103 G CA -0.361 44.527 45.100 -0.353 0.000 0.822 103 G HN 0.454 nan 8.290 nan 0.000 0.652 104 T N 2.300 116.788 114.554 -0.109 0.000 2.809 104 T HA 0.476 4.826 4.350 -0.000 0.000 0.284 104 T C 0.273 174.999 174.700 0.043 0.000 0.992 104 T CA -0.611 61.510 62.100 0.035 0.000 0.957 104 T CB 1.112 70.074 68.868 0.157 0.000 0.942 104 T HN 0.541 nan 8.240 nan 0.000 0.439 105 K N 3.130 123.538 120.400 0.012 0.000 2.220 105 K HA 0.276 4.596 4.320 -0.000 0.000 0.283 105 K C -0.443 176.192 176.600 0.057 0.000 1.098 105 K CA -0.671 55.620 56.287 0.007 0.000 0.928 105 K CB 0.381 32.859 32.500 -0.036 0.000 1.214 105 K HN 0.274 nan 8.250 nan 0.000 0.442 106 L N 3.450 124.766 121.223 0.154 0.000 2.261 106 L HA 0.150 4.489 4.340 -0.000 0.000 0.289 106 L C -0.123 176.825 176.870 0.130 0.000 1.059 106 L CA 0.272 55.217 54.840 0.174 0.000 0.816 106 L CB 1.185 43.442 42.059 0.331 0.000 1.191 106 L HN 0.505 nan 8.230 nan 0.000 0.431 107 T N 4.378 118.964 114.554 0.053 0.000 2.758 107 T HA 0.549 4.899 4.350 -0.000 0.000 0.285 107 T C -0.632 174.106 174.700 0.063 0.000 0.981 107 T CA -0.581 61.541 62.100 0.037 0.000 0.965 107 T CB 0.761 69.563 68.868 -0.109 0.000 0.927 107 T HN 0.341 nan 8.240 nan 0.000 0.448 108 V N 7.462 127.454 119.914 0.131 0.000 2.294 108 V HA 0.297 4.417 4.120 -0.000 0.000 0.272 108 V C 0.687 176.892 176.094 0.185 0.000 1.027 108 V CA -0.855 61.518 62.300 0.123 0.000 0.823 108 V CB 0.670 32.560 31.823 0.112 0.000 1.030 108 V HN 0.912 nan 8.190 nan 0.000 0.457 109 L N 4.763 126.090 121.223 0.173 0.000 2.878 109 L HA -0.061 4.279 4.340 -0.000 0.000 0.285 109 L C 1.495 178.494 176.870 0.215 0.000 1.090 109 L CA 0.739 55.737 54.840 0.264 0.000 1.030 109 L CB -0.180 41.984 42.059 0.175 0.000 1.431 109 L HN 0.793 nan 8.230 nan 0.000 0.456 110 G N 3.653 112.591 108.800 0.231 0.000 3.324 110 G HA2 0.233 4.193 3.960 -0.000 0.000 0.251 110 G HA3 0.233 4.193 3.960 -0.000 0.000 0.251 110 G C 0.180 175.051 174.900 -0.047 0.000 1.072 110 G CA 0.043 45.177 45.100 0.056 0.000 0.787 110 G HN 0.688 nan 8.290 nan 0.000 0.537 111 Q N -0.614 119.164 119.800 -0.037 0.000 2.702 111 Q HA 0.392 4.732 4.340 -0.000 0.000 0.289 111 Q C -3.237 172.802 176.000 0.066 0.000 0.923 111 Q CA -1.647 54.113 55.803 -0.072 0.000 0.787 111 Q CB 0.994 29.589 28.738 -0.238 0.000 1.476 111 Q HN -0.020 nan 8.270 nan 0.000 0.402 112 P HA 0.090 nan 4.420 nan 0.000 0.272 112 P C -0.977 176.459 177.300 0.227 0.000 1.230 112 P CA -0.111 63.066 63.100 0.129 0.000 0.788 112 P CB 0.679 32.425 31.700 0.077 0.000 0.949 113 K N 0.636 121.185 120.400 0.249 0.000 2.401 113 K HA 0.263 4.583 4.320 -0.000 0.000 0.278 113 K C 0.465 177.232 176.600 0.278 0.000 1.018 113 K CA 0.153 56.634 56.287 0.324 0.000 0.981 113 K CB 0.228 32.879 32.500 0.251 0.000 0.933 113 K HN 0.292 nan 8.250 nan 0.000 0.477 114 S N 1.443 117.349 115.700 0.344 0.000 2.502 114 S HA 0.299 4.769 4.470 -0.000 0.000 0.304 114 S C -0.694 174.041 174.600 0.226 0.000 1.097 114 S CA -0.710 57.629 58.200 0.233 0.000 1.045 114 S CB 1.122 64.438 63.200 0.193 0.000 1.019 114 S HN 0.512 nan 8.310 nan 0.000 0.481 115 S N 4.618 120.406 115.700 0.146 0.000 2.610 115 S HA 0.488 4.958 4.470 -0.000 0.000 0.273 115 S C -2.466 172.161 174.600 0.045 0.000 1.274 115 S CA -0.905 57.364 58.200 0.114 0.000 1.023 115 S CB 0.770 63.997 63.200 0.045 0.000 0.962 115 S HN 0.567 nan 8.310 nan 0.000 0.523 116 P HA 0.159 nan 4.420 nan 0.000 0.269 116 P C -1.045 176.271 177.300 0.027 0.000 1.209 116 P CA -0.121 62.995 63.100 0.027 0.000 0.776 116 P CB 0.408 32.040 31.700 -0.114 0.000 0.876 117 S N 1.258 116.986 115.700 0.047 0.000 2.457 117 S HA 0.263 4.733 4.470 -0.000 0.000 0.216 117 S C -0.103 174.487 174.600 -0.017 0.000 1.392 117 S CA -0.622 57.584 58.200 0.010 0.000 1.102 117 S CB -0.150 63.061 63.200 0.019 0.000 1.114 117 S HN 0.117 nan 8.310 nan 0.000 0.484 118 V N 2.764 122.646 119.914 -0.053 0.000 2.614 118 V HA 0.417 4.536 4.120 -0.000 0.000 0.291 118 V C 0.504 176.510 176.094 -0.146 0.000 1.049 118 V CA -0.122 62.117 62.300 -0.102 0.000 1.038 118 V CB 1.048 32.793 31.823 -0.130 0.000 0.980 118 V HN 0.658 nan 8.190 nan 0.000 0.481 119 T N 5.786 120.212 114.554 -0.213 0.000 3.031 119 T HA 0.419 4.769 4.350 -0.000 0.000 0.305 119 T C -0.898 173.501 174.700 -0.501 0.000 0.985 119 T CA -0.287 61.592 62.100 -0.368 0.000 1.008 119 T CB 1.236 69.844 68.868 -0.433 0.000 1.005 119 T HN 0.496 nan 8.240 nan 0.000 0.444 120 L N 5.141 126.108 121.223 -0.427 0.000 2.283 120 L HA 0.656 4.996 4.340 -0.000 0.000 0.281 120 L C -1.193 175.523 176.870 -0.257 0.000 1.033 120 L CA -0.519 54.147 54.840 -0.290 0.000 0.848 120 L CB -0.520 41.449 42.059 -0.151 0.000 1.226 120 L HN 0.430 nan 8.230 nan 0.000 0.429 121 F N 2.052 122.030 119.950 0.045 0.000 2.406 121 F HA 0.525 5.051 4.527 -0.000 0.000 0.327 121 F C 1.261 177.077 175.800 0.027 0.000 1.153 121 F CA -0.197 57.826 58.000 0.038 0.000 1.218 121 F CB 0.695 39.714 39.000 0.031 0.000 1.215 121 F HN 0.436 nan 8.300 nan 0.000 0.570 122 T N 1.926 116.604 114.554 0.207 0.000 2.927 122 T HA 0.395 4.745 4.350 -0.000 0.000 0.281 122 T C -2.509 172.138 174.700 -0.088 0.000 0.998 122 T CA -1.519 60.604 62.100 0.038 0.000 1.019 122 T CB 1.082 70.010 68.868 0.099 0.000 1.061 122 T HN 0.280 nan 8.240 nan 0.000 0.518 123 P HA 0.197 nan 4.420 nan 0.000 0.276 123 P C -0.129 177.049 177.300 -0.204 0.000 1.235 123 P CA -0.380 62.496 63.100 -0.373 0.000 0.772 123 P CB 0.566 31.799 31.700 -0.778 0.000 0.871 124 S N 1.626 117.248 115.700 -0.130 0.000 2.614 124 S HA 0.154 4.624 4.470 -0.000 0.000 0.265 124 S C 1.417 175.984 174.600 -0.055 0.000 1.303 124 S CA -0.330 57.829 58.200 -0.067 0.000 1.000 124 S CB 0.462 63.628 63.200 -0.057 0.000 0.935 124 S HN 0.377 nan 8.310 nan 0.000 0.551 125 S N 1.413 117.103 115.700 -0.016 0.000 2.348 125 S HA -0.126 4.344 4.470 -0.000 0.000 0.221 125 S C 1.730 176.324 174.600 -0.011 0.000 1.033 125 S CA 1.758 59.959 58.200 0.002 0.000 1.010 125 S CB -0.754 62.456 63.200 0.017 0.000 0.891 125 S HN 0.877 nan 8.310 nan 0.000 0.442 126 E N 1.218 121.407 120.200 -0.019 0.000 2.267 126 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 126 E C 1.921 178.501 176.600 -0.033 0.000 0.998 126 E CA 0.921 57.308 56.400 -0.022 0.000 0.830 126 E CB -0.089 29.596 29.700 -0.024 0.000 0.751 126 E HN 0.587 nan 8.360 nan 0.000 0.491 127 E N 0.511 120.682 120.200 -0.050 0.000 2.042 127 E HA -0.079 4.271 4.350 -0.000 0.000 0.189 127 E C 1.951 178.517 176.600 -0.057 0.000 0.974 127 E CA 0.377 56.738 56.400 -0.065 0.000 0.806 127 E CB 0.007 29.649 29.700 -0.097 0.000 0.769 127 E HN 0.224 nan 8.360 nan 0.000 0.451 128 L N 1.138 122.326 121.223 -0.059 0.000 2.129 128 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 128 L C 2.213 179.085 176.870 0.004 0.000 1.087 128 L CA 1.356 56.180 54.840 -0.026 0.000 0.757 128 L CB -0.472 41.593 42.059 0.010 0.000 0.896 128 L HN 0.198 nan 8.230 nan 0.000 0.434 129 E N -0.592 119.608 120.200 0.000 0.000 2.331 129 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 129 E C 1.693 178.293 176.600 0.000 0.000 1.008 129 E CA 1.559 57.962 56.400 0.005 0.000 0.843 129 E CB -0.093 29.608 29.700 0.001 0.000 0.761 129 E HN 0.591 nan 8.360 nan 0.000 0.507 130 T N -2.392 112.156 114.554 -0.010 0.000 3.105 130 T HA 0.109 4.458 4.350 -0.000 0.000 0.253 130 T C 0.527 175.222 174.700 -0.008 0.000 1.047 130 T CA -0.321 61.771 62.100 -0.012 0.000 0.944 130 T CB 0.153 69.007 68.868 -0.023 0.000 1.016 130 T HN 0.031 nan 8.240 nan 0.000 0.544 131 N N 0.716 119.417 118.700 0.002 0.000 2.878 131 N HA -0.110 4.630 4.740 -0.000 0.000 0.247 131 N C -0.773 174.738 175.510 0.002 0.000 1.021 131 N CA 0.915 53.974 53.050 0.014 0.000 0.873 131 N CB -0.655 37.842 38.487 0.016 0.000 1.128 131 N HN 0.484 nan 8.380 nan 0.000 0.571 132 K N 0.642 121.026 120.400 -0.027 0.000 2.238 132 K HA 0.827 5.147 4.320 -0.000 0.000 0.239 132 K C -0.105 176.429 176.600 -0.109 0.000 0.987 132 K CA -0.550 55.704 56.287 -0.055 0.000 0.857 132 K CB 2.123 34.585 32.500 -0.063 0.000 1.154 132 K HN 0.128 nan 8.250 nan 0.000 0.439 133 A N 1.075 123.802 122.820 -0.154 0.000 2.667 133 A HA 0.340 4.660 4.320 -0.000 0.000 0.291 133 A C -0.991 176.426 177.584 -0.279 0.000 1.123 133 A CA -0.615 51.241 52.037 -0.302 0.000 0.832 133 A CB 0.448 19.180 19.000 -0.448 0.000 1.396 133 A HN 0.431 nan 8.150 nan 0.000 0.401 134 T N 3.268 117.688 114.554 -0.222 0.000 2.738 134 T HA 0.471 4.821 4.350 -0.000 0.000 0.298 134 T C -0.111 174.522 174.700 -0.113 0.000 0.962 134 T CA 0.111 62.128 62.100 -0.138 0.000 0.972 134 T CB 0.016 68.848 68.868 -0.060 0.000 0.928 134 T HN 0.402 nan 8.240 nan 0.000 0.474 135 L N 4.378 125.531 121.223 -0.116 0.000 2.290 135 L HA 0.400 4.740 4.340 -0.000 0.000 0.284 135 L C 0.008 177.045 176.870 0.279 0.000 1.078 135 L CA -0.322 54.537 54.840 0.032 0.000 0.815 135 L CB 1.102 43.194 42.059 0.056 0.000 1.162 135 L HN 0.346 nan 8.230 nan 0.000 0.435 136 V N 2.681 122.800 119.914 0.342 0.000 2.394 136 V HA 0.281 4.401 4.120 -0.000 0.000 0.282 136 V C -0.297 175.989 176.094 0.320 0.000 1.031 136 V CA -0.523 62.000 62.300 0.371 0.000 0.881 136 V CB 1.512 33.588 31.823 0.422 0.000 0.982 136 V HN 0.876 nan 8.190 nan 0.000 0.451 137 c N 5.767 124.465 118.600 0.165 0.000 2.316 137 c HA 0.704 5.274 4.570 -0.000 0.000 0.324 137 c C 0.533 174.576 174.090 -0.079 0.000 1.226 137 c CA -0.359 55.935 56.329 -0.059 0.000 1.450 137 c CB 0.121 42.428 42.510 -0.339 0.000 2.123 137 c HN 1.015 nan 8.230 nan 0.000 0.454 138 T N 3.994 118.517 114.554 -0.051 0.000 2.771 138 T HA 0.743 5.093 4.350 -0.000 0.000 0.281 138 T C -0.684 174.009 174.700 -0.012 0.000 0.982 138 T CA -0.484 61.618 62.100 0.004 0.000 0.978 138 T CB 0.699 69.638 68.868 0.119 0.000 0.930 138 T HN 0.428 nan 8.240 nan 0.000 0.447 139 I N 3.799 124.395 120.570 0.044 0.000 2.378 139 I HA 0.583 4.753 4.170 -0.000 0.000 0.291 139 I C 0.729 176.994 176.117 0.247 0.000 0.992 139 I CA -0.367 60.996 61.300 0.105 0.000 1.154 139 I CB 1.958 39.992 38.000 0.057 0.000 1.315 139 I HN 1.005 nan 8.210 nan 0.000 0.448 140 T N 0.002 114.681 114.554 0.208 0.000 2.865 140 T HA 0.454 4.804 4.350 -0.000 0.000 0.294 140 T C -0.500 174.275 174.700 0.126 0.000 1.119 140 T CA -0.797 61.383 62.100 0.133 0.000 1.007 140 T CB 1.720 70.619 68.868 0.052 0.000 1.225 140 T HN 0.647 nan 8.240 nan 0.000 0.515 141 D N 0.699 121.092 120.400 -0.013 0.000 2.697 141 D HA -0.135 4.505 4.640 -0.000 0.000 0.238 141 D C -0.536 175.811 176.300 0.078 0.000 1.152 141 D CA 0.983 54.979 54.000 -0.007 0.000 0.666 141 D CB -1.436 39.375 40.800 0.018 0.000 1.037 141 D HN 0.619 nan 8.370 nan 0.000 0.423 142 F N -0.919 119.053 119.950 0.038 0.000 2.561 142 F HA 0.756 5.283 4.527 -0.000 0.000 0.321 142 F C -0.883 175.054 175.800 0.228 0.000 1.065 142 F CA -1.435 56.542 58.000 -0.038 0.000 0.934 142 F CB 1.629 40.408 39.000 -0.368 0.000 1.215 142 F HN -0.076 nan 8.300 nan 0.000 0.471 143 Y N 2.248 122.758 120.300 0.350 0.000 2.390 143 Y HA 0.495 5.045 4.550 -0.000 0.000 0.324 143 Y C -3.100 173.068 175.900 0.446 0.000 1.151 143 Y CA -2.266 56.056 58.100 0.369 0.000 1.053 143 Y CB 2.422 41.022 38.460 0.234 0.000 1.277 143 Y HN 0.469 nan 8.280 nan 0.000 0.432 144 P HA 0.123 nan 4.420 nan 0.000 0.269 144 P C 0.237 177.549 177.300 0.019 0.000 1.217 144 P CA 0.402 63.229 63.100 -0.454 0.000 0.783 144 P CB 0.754 32.217 31.700 -0.396 0.000 0.898 145 G N 0.981 109.529 108.800 -0.420 0.000 3.356 145 G HA2 0.220 4.180 3.960 -0.000 0.000 0.239 145 G HA3 0.220 4.180 3.960 -0.000 0.000 0.239 145 G C -0.376 174.489 174.900 -0.059 0.000 1.252 145 G CA 0.082 44.862 45.100 -0.534 0.000 1.611 145 G HN 0.338 nan 8.290 nan 0.000 0.580 146 V N 0.015 119.967 119.914 0.063 0.000 2.483 146 V HA 0.610 4.730 4.120 -0.000 0.000 0.297 146 V C -0.614 175.447 176.094 -0.055 0.000 1.027 146 V CA -0.767 61.518 62.300 -0.024 0.000 0.855 146 V CB 1.826 33.588 31.823 -0.101 0.000 0.995 146 V HN 0.012 nan 8.190 nan 0.000 0.424 147 V N 4.390 124.224 119.914 -0.133 0.000 3.012 147 V HA 0.795 4.915 4.120 -0.000 0.000 0.307 147 V C -0.342 175.659 176.094 -0.156 0.000 1.166 147 V CA -0.155 62.003 62.300 -0.236 0.000 0.974 147 V CB 3.158 34.609 31.823 -0.619 0.000 1.040 147 V HN 1.015 nan 8.190 nan 0.000 0.428 148 T N 2.163 116.631 114.554 -0.144 0.000 2.856 148 T HA 0.828 5.178 4.350 -0.000 0.000 0.283 148 T C -1.016 173.622 174.700 -0.104 0.000 1.008 148 T CA -0.707 61.337 62.100 -0.092 0.000 0.997 148 T CB 1.644 70.470 68.868 -0.070 0.000 0.992 148 T HN 0.610 nan 8.240 nan 0.000 0.454 149 V N 2.814 122.688 119.914 -0.067 0.000 2.407 149 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 149 V C -1.047 175.027 176.094 -0.033 0.000 1.018 149 V CA -0.854 61.388 62.300 -0.096 0.000 0.842 149 V CB 1.563 33.323 31.823 -0.105 0.000 0.996 149 V HN 0.955 nan 8.190 nan 0.000 0.426 150 D N 3.657 124.010 120.400 -0.078 0.000 2.408 150 D HA 0.361 5.001 4.640 -0.000 0.000 0.243 150 D C -0.940 175.364 176.300 0.006 0.000 1.075 150 D CA -0.141 53.869 54.000 0.016 0.000 0.832 150 D CB 1.950 42.753 40.800 0.006 0.000 1.162 150 D HN 0.446 nan 8.370 nan 0.000 0.515 151 W N 2.087 123.395 121.300 0.013 0.000 2.390 151 W HA 0.311 4.971 4.660 0.000 0.000 0.312 151 W C 0.431 176.962 176.519 0.020 0.000 1.123 151 W CA -0.666 56.697 57.345 0.030 0.000 1.202 151 W CB 1.263 30.753 29.460 0.051 0.000 1.251 151 W HN -0.198 nan 8.180 nan 0.000 0.511 152 K N 3.271 123.826 120.400 0.259 0.000 2.463 152 K HA 0.471 4.791 4.320 -0.000 0.000 0.255 152 K C -1.188 175.460 176.600 0.081 0.000 0.942 152 K CA -1.056 55.305 56.287 0.124 0.000 0.814 152 K CB 1.801 34.336 32.500 0.058 0.000 1.122 152 K HN 0.224 nan 8.250 nan 0.000 0.425 153 V N 3.434 123.330 119.914 -0.030 0.000 2.333 153 V HA 0.107 4.227 4.120 -0.000 0.000 0.274 153 V C 0.010 175.944 176.094 -0.266 0.000 1.028 153 V CA -0.412 61.731 62.300 -0.261 0.000 0.851 153 V CB 0.571 32.161 31.823 -0.388 0.000 1.000 153 V HN 0.781 nan 8.190 nan 0.000 0.456 154 D N 4.888 125.128 120.400 -0.266 0.000 2.746 154 D HA -0.188 4.452 4.640 -0.000 0.000 0.241 154 D C 1.356 177.613 176.300 -0.071 0.000 1.140 154 D CA 1.512 55.429 54.000 -0.140 0.000 0.707 154 D CB -0.904 39.847 40.800 -0.082 0.000 1.034 154 D HN 1.211 nan 8.370 nan 0.000 0.423 155 G N -0.449 108.320 108.800 -0.052 0.000 2.480 155 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.246 155 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.246 155 G C 0.551 175.441 174.900 -0.017 0.000 1.073 155 G CA 1.457 46.543 45.100 -0.024 0.000 0.643 155 G HN 1.188 nan 8.290 nan 0.000 0.525 156 T N 0.810 115.348 114.554 -0.026 0.000 2.780 156 T HA 0.582 4.932 4.350 -0.000 0.000 0.294 156 T C -2.237 172.459 174.700 -0.005 0.000 0.949 156 T CA -1.395 60.697 62.100 -0.014 0.000 1.074 156 T CB 2.059 70.918 68.868 -0.015 0.000 0.910 156 T HN 0.162 nan 8.240 nan 0.000 0.501 157 P HA 0.140 nan 4.420 nan 0.000 0.264 157 P C -0.218 177.103 177.300 0.035 0.000 1.183 157 P CA -0.326 62.795 63.100 0.036 0.000 0.763 157 P CB 0.416 32.135 31.700 0.032 0.000 0.807 158 V N 2.797 122.750 119.914 0.064 0.000 3.036 158 V HA 0.315 4.435 4.120 -0.000 0.000 0.308 158 V C 1.339 177.462 176.094 0.047 0.000 1.070 158 V CA 0.547 62.875 62.300 0.047 0.000 1.056 158 V CB 1.158 33.021 31.823 0.066 0.000 1.084 158 V HN 0.783 nan 8.190 nan 0.000 0.471 159 T N -2.146 112.424 114.554 0.026 0.000 3.131 159 T HA 0.304 4.654 4.350 -0.000 0.000 0.283 159 T C 0.151 174.860 174.700 0.016 0.000 0.906 159 T CA -0.266 61.850 62.100 0.027 0.000 0.882 159 T CB 0.424 69.305 68.868 0.022 0.000 1.208 159 T HN 0.495 nan 8.240 nan 0.000 0.561 160 Q N -0.430 119.370 119.800 -0.001 0.000 2.501 160 Q HA 0.602 4.941 4.340 -0.000 0.000 0.288 160 Q C 0.726 176.699 176.000 -0.045 0.000 1.051 160 Q CA 0.008 55.804 55.803 -0.012 0.000 0.788 160 Q CB 1.621 30.357 28.738 -0.003 0.000 1.469 160 Q HN 0.421 nan 8.270 nan 0.000 0.416 161 G N 0.510 109.281 108.800 -0.049 0.000 2.417 161 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.233 161 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.233 161 G C 0.391 175.214 174.900 -0.129 0.000 1.103 161 G CA 0.616 45.665 45.100 -0.086 0.000 0.647 161 G HN 0.588 nan 8.290 nan 0.000 0.512 162 M N 0.027 119.532 119.600 -0.158 0.000 2.240 162 M HA 0.786 5.266 4.480 -0.000 0.000 0.333 162 M C -0.094 176.208 176.300 0.003 0.000 1.110 162 M CA 0.384 55.579 55.300 -0.174 0.000 1.173 162 M CB 1.304 33.803 32.600 -0.167 0.000 1.458 162 M HN 0.284 nan 8.290 nan 0.000 0.458 163 E N 0.788 121.043 120.200 0.091 0.000 2.381 163 E HA 0.410 4.760 4.350 -0.000 0.000 0.286 163 E C -1.815 174.917 176.600 0.220 0.000 0.960 163 E CA -0.558 55.931 56.400 0.148 0.000 0.793 163 E CB 2.350 32.130 29.700 0.134 0.000 1.225 163 E HN 0.885 nan 8.360 nan 0.000 0.420 164 T N 1.805 116.470 114.554 0.184 0.000 2.876 164 T HA 0.410 4.760 4.350 -0.000 0.000 0.289 164 T C -0.342 174.449 174.700 0.151 0.000 1.014 164 T CA -0.823 61.375 62.100 0.164 0.000 0.986 164 T CB 1.534 70.483 68.868 0.134 0.000 1.021 164 T HN 0.531 nan 8.240 nan 0.000 0.458 165 T N 1.074 115.717 114.554 0.148 0.000 2.910 165 T HA 0.431 4.781 4.350 -0.000 0.000 0.293 165 T C -0.068 174.711 174.700 0.132 0.000 1.015 165 T CA -0.949 61.240 62.100 0.149 0.000 1.094 165 T CB 0.431 69.394 68.868 0.159 0.000 0.968 165 T HN 0.379 nan 8.240 nan 0.000 0.521 166 Q N 2.649 122.524 119.800 0.125 0.000 2.332 166 Q HA 0.361 4.701 4.340 -0.000 0.000 0.263 166 Q C -2.308 173.780 176.000 0.146 0.000 0.979 166 Q CA -1.415 54.461 55.803 0.122 0.000 0.885 166 Q CB -0.437 28.364 28.738 0.105 0.000 1.218 166 Q HN 0.523 nan 8.270 nan 0.000 0.405 167 P HA -0.060 nan 4.420 nan 0.000 0.263 167 P C -0.859 176.585 177.300 0.240 0.000 1.168 167 P CA 0.510 63.765 63.100 0.258 0.000 0.759 167 P CB 0.637 32.520 31.700 0.304 0.000 0.782 168 S N 1.787 117.599 115.700 0.187 0.000 2.536 168 S HA 0.367 4.836 4.470 -0.000 0.000 0.298 168 S C -0.324 174.224 174.600 -0.087 0.000 1.083 168 S CA -0.833 57.410 58.200 0.071 0.000 0.995 168 S CB 1.329 64.544 63.200 0.024 0.000 1.058 168 S HN 0.296 nan 8.310 nan 0.000 0.488 169 K N 2.036 122.274 120.400 -0.270 0.000 2.276 169 K HA 0.240 4.560 4.320 -0.000 0.000 0.283 169 K C 0.138 176.530 176.600 -0.347 0.000 1.044 169 K CA -0.221 55.702 56.287 -0.606 0.000 0.944 169 K CB 0.490 32.627 32.500 -0.603 0.000 1.012 169 K HN 0.584 nan 8.250 nan 0.000 0.472 170 Q N 0.841 120.429 119.800 -0.353 0.000 2.272 170 Q HA 0.110 4.450 4.340 -0.000 0.000 0.192 170 Q C 1.016 176.903 176.000 -0.187 0.000 1.059 170 Q CA -0.446 55.229 55.803 -0.213 0.000 1.084 170 Q CB 0.812 29.438 28.738 -0.185 0.000 1.139 170 Q HN 0.660 nan 8.270 nan 0.000 0.593 171 S N 1.218 116.839 115.700 -0.131 0.000 2.371 171 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 171 S C 1.138 175.668 174.600 -0.117 0.000 1.029 171 S CA 1.282 59.417 58.200 -0.108 0.000 0.978 171 S CB -0.285 62.870 63.200 -0.077 0.000 0.833 171 S HN 0.645 nan 8.310 nan 0.000 0.466 172 N N 1.490 120.118 118.700 -0.120 0.000 2.471 172 N HA 0.054 4.794 4.740 -0.000 0.000 0.205 172 N C -0.122 175.290 175.510 -0.164 0.000 1.251 172 N CA 0.197 53.175 53.050 -0.120 0.000 0.843 172 N CB -1.114 37.314 38.487 -0.097 0.000 1.044 172 N HN 0.215 nan 8.380 nan 0.000 0.461 173 N N -1.150 117.432 118.700 -0.197 0.000 2.713 173 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 173 N C -1.041 174.299 175.510 -0.283 0.000 1.117 173 N CA 1.053 53.952 53.050 -0.251 0.000 0.770 173 N CB -0.681 37.678 38.487 -0.213 0.000 1.137 173 N HN 0.551 nan 8.380 nan 0.000 0.566 174 K N -0.694 119.556 120.400 -0.250 0.000 2.132 174 K HA 0.409 4.729 4.320 -0.000 0.000 0.241 174 K C -0.423 175.965 176.600 -0.354 0.000 1.000 174 K CA -0.479 55.719 56.287 -0.149 0.000 0.911 174 K CB 0.670 33.104 32.500 -0.110 0.000 1.093 174 K HN 0.007 nan 8.250 nan 0.000 0.460 175 Y N 0.733 120.764 120.300 -0.448 0.000 2.496 175 Y HA 0.434 4.984 4.550 -0.000 0.000 0.331 175 Y C 0.246 175.573 175.900 -0.956 0.000 1.140 175 Y CA -0.860 56.829 58.100 -0.685 0.000 1.166 175 Y CB 1.568 39.575 38.460 -0.755 0.000 1.249 175 Y HN 0.461 nan 8.280 nan 0.000 0.479 176 M N 1.239 120.639 119.600 -0.332 0.000 2.531 176 M HA 1.012 5.492 4.480 -0.000 0.000 0.286 176 M C -1.658 174.730 176.300 0.147 0.000 1.232 176 M CA -0.752 54.499 55.300 -0.082 0.000 0.877 176 M CB 2.897 35.471 32.600 -0.043 0.000 1.726 176 M HN 0.639 nan 8.290 nan 0.000 0.463 177 A N 0.958 123.924 122.820 0.243 0.000 2.564 177 A HA 0.932 5.252 4.320 -0.000 0.000 0.291 177 A C -1.386 176.267 177.584 0.115 0.000 1.102 177 A CA -0.169 51.988 52.037 0.199 0.000 0.660 177 A CB 1.422 20.579 19.000 0.261 0.000 1.283 177 A HN 1.494 nan 8.150 nan 0.000 0.430 178 S N -0.461 115.266 115.700 0.044 0.000 2.533 178 S HA 0.769 5.239 4.470 -0.000 0.000 0.271 178 S C -0.829 173.663 174.600 -0.181 0.000 1.143 178 S CA -0.191 57.959 58.200 -0.084 0.000 0.891 178 S CB 1.463 64.582 63.200 -0.135 0.000 1.105 178 S HN 1.700 nan 8.310 nan 0.000 0.468 179 S N 1.132 116.728 115.700 -0.173 0.000 2.482 179 S HA 0.756 5.226 4.470 -0.000 0.000 0.303 179 S C -1.804 172.803 174.600 0.011 0.000 1.091 179 S CA -0.525 57.683 58.200 0.014 0.000 1.057 179 S CB 0.411 63.773 63.200 0.270 0.000 1.031 179 S HN 0.591 nan 8.310 nan 0.000 0.485 180 Y N 3.102 123.581 120.300 0.298 0.000 2.341 180 Y HA 0.590 5.140 4.550 -0.000 0.000 0.338 180 Y C -0.287 175.500 175.900 -0.190 0.000 0.965 180 Y CA -0.973 57.203 58.100 0.127 0.000 1.108 180 Y CB 1.319 39.805 38.460 0.044 0.000 1.180 180 Y HN 0.471 nan 8.280 nan 0.000 0.458 181 L N 3.625 124.606 121.223 -0.402 0.000 2.280 181 L HA 0.585 4.925 4.340 -0.000 0.000 0.287 181 L C -0.436 176.226 176.870 -0.347 0.000 1.023 181 L CA -0.120 54.265 54.840 -0.759 0.000 0.819 181 L CB 1.117 42.243 42.059 -1.554 0.000 1.212 181 L HN 0.616 nan 8.230 nan 0.000 0.420 182 T N 6.795 121.213 114.554 -0.227 0.000 2.801 182 T HA 0.600 4.950 4.350 -0.000 0.000 0.306 182 T C -0.046 174.595 174.700 -0.099 0.000 1.020 182 T CA -0.208 61.808 62.100 -0.139 0.000 0.948 182 T CB 0.222 69.033 68.868 -0.095 0.000 0.962 182 T HN 0.420 nan 8.240 nan 0.000 0.465 183 L N 2.154 123.329 121.223 -0.079 0.000 2.298 183 L HA 0.727 5.067 4.340 -0.000 0.000 0.268 183 L C 0.995 177.871 176.870 0.011 0.000 1.010 183 L CA -1.224 53.619 54.840 0.005 0.000 0.812 183 L CB 1.316 43.427 42.059 0.088 0.000 1.331 183 L HN 0.525 nan 8.230 nan 0.000 0.450 184 T N -2.771 111.823 114.554 0.067 0.000 2.927 184 T HA 0.505 4.854 4.350 -0.000 0.000 0.281 184 T C 0.974 175.746 174.700 0.121 0.000 0.998 184 T CA -0.173 61.964 62.100 0.061 0.000 1.019 184 T CB 1.639 70.545 68.868 0.063 0.000 1.061 184 T HN 0.631 nan 8.240 nan 0.000 0.518 185 A N 0.868 123.751 122.820 0.105 0.000 1.948 185 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 185 A C 2.434 180.161 177.584 0.239 0.000 1.177 185 A CA 1.884 54.034 52.037 0.187 0.000 0.636 185 A CB -0.905 18.172 19.000 0.129 0.000 0.815 185 A HN 0.954 nan 8.150 nan 0.000 0.449 186 R N -0.341 120.250 120.500 0.152 0.000 2.070 186 R HA -0.104 4.235 4.340 -0.000 0.000 0.232 186 R C 2.245 178.631 176.300 0.144 0.000 1.138 186 R CA 1.585 57.755 56.100 0.117 0.000 0.936 186 R CB -0.492 29.854 30.300 0.076 0.000 0.839 186 R HN 0.407 nan 8.270 nan 0.000 0.429 187 A N 0.808 123.742 122.820 0.190 0.000 2.125 187 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 187 A C 1.906 179.761 177.584 0.451 0.000 1.156 187 A CA 1.021 53.221 52.037 0.271 0.000 0.671 187 A CB -1.010 18.151 19.000 0.268 0.000 0.794 187 A HN 0.809 nan 8.150 nan 0.000 0.459 188 W N 0.716 122.130 121.300 0.190 0.000 2.453 188 W HA -0.068 4.591 4.660 -0.001 0.000 0.289 188 W C 1.223 177.870 176.519 0.213 0.000 1.215 188 W CA 1.300 58.768 57.345 0.206 0.000 1.297 188 W CB 0.014 29.498 29.460 0.040 0.000 1.113 188 W HN 0.502 nan 8.180 nan 0.000 0.551 189 E N 0.438 120.600 120.200 -0.063 0.000 2.285 189 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 189 E C 2.018 178.507 176.600 -0.186 0.000 0.997 189 E CA 0.611 56.875 56.400 -0.226 0.000 0.845 189 E CB -0.123 29.529 29.700 -0.080 0.000 0.782 189 E HN 0.207 nan 8.360 nan 0.000 0.491 190 R N -0.059 120.341 120.500 -0.167 0.000 2.307 190 R HA 0.052 4.392 4.340 -0.000 0.000 0.199 190 R C -0.021 175.926 176.300 -0.587 0.000 1.000 190 R CA 0.508 56.391 56.100 -0.360 0.000 1.023 190 R CB 0.120 30.164 30.300 -0.427 0.000 0.908 190 R HN 0.226 nan 8.270 nan 0.000 0.473 191 H N -2.507 116.533 119.070 -0.050 0.000 2.731 191 H HA 0.298 4.854 4.556 -0.000 0.000 0.368 191 H C 0.315 175.549 175.328 -0.156 0.000 1.168 191 H CA -0.693 55.279 56.048 -0.127 0.000 1.181 191 H CB 2.254 31.872 29.762 -0.240 0.000 1.743 191 H HN -0.182 nan 8.280 nan 0.000 0.547 192 S N -0.075 115.592 115.700 -0.056 0.000 2.460 192 S HA 0.066 4.536 4.470 -0.000 0.000 0.226 192 S C 0.643 175.235 174.600 -0.013 0.000 1.057 192 S CA 0.094 58.264 58.200 -0.050 0.000 0.948 192 S CB 0.507 63.681 63.200 -0.044 0.000 0.822 192 S HN 0.472 nan 8.310 nan 0.000 0.512 193 S N 0.023 115.649 115.700 -0.123 0.000 2.536 193 S HA 0.749 5.219 4.470 -0.000 0.000 0.298 193 S C -2.042 172.409 174.600 -0.249 0.000 1.083 193 S CA -0.567 57.608 58.200 -0.042 0.000 0.995 193 S CB 0.748 63.938 63.200 -0.016 0.000 1.058 193 S HN 0.268 nan 8.310 nan 0.000 0.488 194 Y N 1.009 121.403 120.300 0.157 0.000 2.457 194 Y HA 0.564 5.114 4.550 -0.001 0.000 0.343 194 Y C 0.077 176.081 175.900 0.174 0.000 0.994 194 Y CA -0.679 57.549 58.100 0.213 0.000 1.031 194 Y CB 2.346 41.006 38.460 0.334 0.000 1.246 194 Y HN 0.549 nan 8.280 nan 0.000 0.449 195 S N 1.152 117.019 115.700 0.278 0.000 2.548 195 S HA 0.510 4.980 4.470 -0.000 0.000 0.286 195 S C -1.514 173.071 174.600 -0.024 0.000 1.098 195 S CA -0.708 57.556 58.200 0.107 0.000 0.930 195 S CB 1.928 65.154 63.200 0.044 0.000 1.070 195 S HN 0.755 nan 8.310 nan 0.000 0.480 196 c N 3.397 121.852 118.600 -0.241 0.000 2.291 196 c HA 0.492 5.062 4.570 -0.000 0.000 0.322 196 c C -0.474 173.403 174.090 -0.354 0.000 1.205 196 c CA -0.342 55.639 56.329 -0.580 0.000 1.495 196 c CB -0.724 41.325 42.510 -0.769 0.000 2.127 196 c HN 0.863 nan 8.230 nan 0.000 0.452 197 Q N 4.306 123.927 119.800 -0.298 0.000 2.340 197 Q HA 0.492 4.832 4.340 -0.000 0.000 0.259 197 Q C -0.848 175.034 176.000 -0.197 0.000 0.964 197 Q CA -0.314 55.378 55.803 -0.184 0.000 0.900 197 Q CB 1.908 30.582 28.738 -0.107 0.000 1.228 197 Q HN 0.669 nan 8.270 nan 0.000 0.449 198 V N 2.349 122.159 119.914 -0.173 0.000 2.313 198 V HA 0.241 4.361 4.120 -0.000 0.000 0.278 198 V C 0.192 176.208 176.094 -0.131 0.000 1.017 198 V CA -0.710 61.484 62.300 -0.177 0.000 0.823 198 V CB 1.214 32.916 31.823 -0.200 0.000 1.010 198 V HN 0.724 nan 8.190 nan 0.000 0.443 199 T N 3.201 117.676 114.554 -0.132 0.000 2.767 199 T HA 0.568 4.918 4.350 -0.000 0.000 0.288 199 T C -0.761 173.844 174.700 -0.157 0.000 0.963 199 T CA -0.237 61.788 62.100 -0.125 0.000 1.019 199 T CB 0.434 69.236 68.868 -0.110 0.000 0.923 199 T HN 0.876 nan 8.240 nan 0.000 0.468 200 H N 3.116 121.959 119.070 -0.379 0.000 2.782 200 H HA 0.361 4.917 4.556 -0.000 0.000 0.347 200 H C -0.296 174.586 175.328 -0.743 0.000 1.038 200 H CA -0.334 55.436 56.048 -0.463 0.000 1.255 200 H CB 0.929 30.477 29.762 -0.357 0.000 1.623 200 H HN 0.778 nan 8.280 nan 0.000 0.525 201 E N 3.963 123.679 120.200 -0.808 0.000 2.228 201 E HA -0.275 4.074 4.350 -0.000 0.000 0.213 201 E C 1.099 177.442 176.600 -0.427 0.000 1.282 201 E CA 1.329 57.368 56.400 -0.602 0.000 0.707 201 E CB -1.623 27.748 29.700 -0.548 0.000 1.150 201 E HN 1.188 nan 8.360 nan 0.000 0.362 202 G N 0.405 109.015 108.800 -0.316 0.000 2.708 202 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.229 202 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.229 202 G C 0.197 175.022 174.900 -0.124 0.000 1.236 202 G CA 1.093 46.093 45.100 -0.167 0.000 0.749 202 G HN 0.802 nan 8.290 nan 0.000 0.515 203 H N 0.612 119.665 119.070 -0.030 0.000 2.732 203 H HA 0.678 5.234 4.556 -0.000 0.000 0.351 203 H C -0.217 175.103 175.328 -0.013 0.000 1.090 203 H CA 0.325 56.367 56.048 -0.011 0.000 1.431 203 H CB 0.845 30.613 29.762 0.009 0.000 1.447 203 H HN 0.172 nan 8.280 nan 0.000 0.582 204 T N 3.805 118.424 114.554 0.108 0.000 2.786 204 T HA 0.418 4.768 4.350 -0.000 0.000 0.283 204 T C -0.400 174.327 174.700 0.045 0.000 0.992 204 T CA -0.839 61.284 62.100 0.038 0.000 0.954 204 T CB 0.773 69.635 68.868 -0.009 0.000 0.934 204 T HN 0.736 nan 8.240 nan 0.000 0.440 205 V N 1.286 121.216 119.914 0.026 0.000 2.398 205 V HA 0.755 4.874 4.120 -0.000 0.000 0.286 205 V C -0.260 175.800 176.094 -0.058 0.000 1.026 205 V CA -0.793 61.503 62.300 -0.006 0.000 0.868 205 V CB 1.567 33.389 31.823 -0.001 0.000 0.982 205 V HN 0.936 nan 8.190 nan 0.000 0.443 206 E N 3.342 123.507 120.200 -0.059 0.000 2.266 206 E HA 0.581 4.931 4.350 -0.000 0.000 0.268 206 E C -1.420 175.133 176.600 -0.079 0.000 0.879 206 E CA -1.044 55.306 56.400 -0.083 0.000 0.762 206 E CB 2.060 31.723 29.700 -0.062 0.000 1.199 206 E HN 0.644 nan 8.360 nan 0.000 0.422 207 K N 1.659 121.995 120.400 -0.106 0.000 2.376 207 K HA 0.458 4.778 4.320 -0.000 0.000 0.257 207 K C -1.043 175.527 176.600 -0.050 0.000 0.939 207 K CA -0.658 55.577 56.287 -0.087 0.000 0.809 207 K CB 2.046 34.470 32.500 -0.127 0.000 1.121 207 K HN 0.468 nan 8.250 nan 0.000 0.425 208 S N 1.587 117.285 115.700 -0.004 0.000 2.767 208 S HA 0.711 5.181 4.470 -0.000 0.000 0.300 208 S C -0.815 173.840 174.600 0.091 0.000 1.123 208 S CA -0.828 57.403 58.200 0.052 0.000 0.992 208 S CB 1.320 64.548 63.200 0.046 0.000 1.138 208 S HN 0.524 nan 8.310 nan 0.000 0.550 209 L N 1.737 123.057 121.223 0.161 0.000 2.676 209 L HA 0.473 4.813 4.340 -0.000 0.000 0.262 209 L C -1.133 175.881 176.870 0.239 0.000 0.932 209 L CA -0.211 54.751 54.840 0.203 0.000 0.932 209 L CB 1.536 43.753 42.059 0.263 0.000 1.355 209 L HN 0.768 nan 8.230 nan 0.000 0.421 210 S N 3.323 119.124 115.700 0.168 0.000 2.509 210 S HA 0.588 5.058 4.470 -0.000 0.000 0.297 210 S C 0.487 175.161 174.600 0.123 0.000 1.118 210 S CA -0.873 57.406 58.200 0.131 0.000 1.074 210 S CB 2.436 65.682 63.200 0.076 0.000 1.038 210 S HN 0.846 nan 8.310 nan 0.000 0.498 211 R N 1.316 121.857 120.500 0.068 0.000 2.057 211 R HA 0.231 4.571 4.340 -0.000 0.000 0.224 211 R C 1.494 177.800 176.300 0.010 0.000 1.136 211 R CA 0.915 57.021 56.100 0.010 0.000 0.968 211 R CB -0.570 29.627 30.300 -0.172 0.000 0.863 211 R HN 0.830 nan 8.270 nan 0.000 0.433 212 A N 1.160 123.976 122.820 -0.008 0.000 2.297 212 A HA -0.028 4.292 4.320 -0.000 0.000 0.279 212 A C 0.559 178.152 177.584 0.014 0.000 1.219 212 A CA 0.287 52.321 52.037 -0.004 0.000 0.827 212 A CB 0.018 19.010 19.000 -0.013 0.000 1.129 212 A HN 0.413 nan 8.150 nan 0.000 0.511 213 E N -3.202 117.004 120.200 0.010 0.000 5.229 213 E HA -0.250 4.100 4.350 -0.000 0.000 0.167 213 E C 1.028 177.640 176.600 0.021 0.000 1.240 213 E CA 2.183 58.591 56.400 0.015 0.000 2.124 213 E CB -2.028 27.682 29.700 0.017 0.000 1.848 213 E HN 0.619 nan 8.360 nan 0.000 0.388 214 C N 2.322 121.639 119.300 0.029 0.000 2.509 214 C HA 0.224 4.684 4.460 -0.000 0.000 0.301 214 C C 1.254 176.264 174.990 0.034 0.000 1.317 214 C CA 0.199 59.238 59.018 0.035 0.000 1.667 214 C CB -2.317 25.453 27.740 0.049 0.000 1.717 214 C HN 0.543 nan 8.230 nan 0.000 0.595 215 S N 0.000 115.715 115.700 0.024 0.000 2.498 215 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 215 S CA 0.000 58.212 58.200 0.020 0.000 1.107 215 S CB 0.000 63.206 63.200 0.010 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517