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 3fku_1_G DATA FIRST_RESID 4 DATA SEQUENCE EDQICIGYHA NNSTEQVDTI MEKNVTVTHA QDILEKKHNG KLcDLDGVKP DATA SEQUENCE LILRDcSVAG WLLGNPMcDE FINVPEWSYI VEKANPVNDL cYPGDFNDYE DATA SEQUENCE ELKHLLSRIN HFEKIQIIPK SSWSSHEASL GVSSAcPYQG KSSFFRNVVW DATA SEQUENCE LIKKNSTYPT IKRSYNNTNQ EDLLVLWGIH HPNDAAEQTK LYQNPTTYIS DATA SEQUENCE VGTSTLNQRL VPRIATRSKV NGQSGRMEFF WTILKPNDAI NFESNGNFIA DATA SEQUENCE PEYAYKIVKK GDSTIMKSEL EYGNcNTKcQ TPMGAINSSM PFHNIHPLTI DATA SEQUENCE GEcPKYVKSN RLVLATGLRN SPQ 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.600 176.600 0.000 0.000 1.382 4 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 4 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 5 D N 2.483 122.884 120.400 0.001 0.000 2.330 5 D HA 0.164 4.804 4.640 -0.000 0.000 0.249 5 D C -1.059 175.243 176.300 0.002 0.000 1.306 5 D CA -0.101 53.900 54.000 0.001 0.000 0.956 5 D CB 1.383 42.184 40.800 0.002 0.000 1.261 5 D HN 0.421 nan 8.370 nan 0.000 0.544 6 Q N 0.782 120.584 119.800 0.002 0.000 2.553 6 Q HA 0.763 5.103 4.340 -0.000 0.000 0.293 6 Q C -1.240 174.763 176.000 0.005 0.000 1.038 6 Q CA -1.041 54.764 55.803 0.004 0.000 0.777 6 Q CB 2.952 31.692 28.738 0.003 0.000 1.487 6 Q HN 0.322 nan 8.270 nan 0.000 0.426 7 I N 0.466 121.040 120.570 0.006 0.000 2.644 7 I HA 0.498 4.668 4.170 -0.000 0.000 0.291 7 I C -1.580 174.543 176.117 0.011 0.000 1.180 7 I CA -0.780 60.525 61.300 0.008 0.000 1.040 7 I CB 1.886 39.892 38.000 0.009 0.000 1.255 7 I HN 0.968 nan 8.210 nan 0.000 0.422 8 C N 7.522 126.829 119.300 0.013 0.000 2.349 8 C HA 0.678 5.138 4.460 -0.000 0.000 0.361 8 C C -0.538 174.468 174.990 0.026 0.000 1.189 8 C CA -0.462 58.566 59.018 0.017 0.000 2.155 8 C CB 1.185 28.932 27.740 0.011 0.000 2.336 8 C HN 0.571 nan 8.230 nan 0.000 0.540 9 I N 3.984 124.576 120.570 0.037 0.000 2.542 9 I HA 0.505 4.675 4.170 -0.000 0.000 0.278 9 I C 0.373 176.541 176.117 0.085 0.000 1.069 9 I CA 0.293 61.625 61.300 0.053 0.000 1.100 9 I CB 0.365 38.393 38.000 0.048 0.000 1.204 9 I HN 0.904 nan 8.210 nan 0.000 0.470 10 G N 5.317 114.175 108.800 0.095 0.000 2.708 10 G HA2 0.696 4.655 3.960 -0.000 0.000 0.289 10 G HA3 0.696 4.655 3.960 -0.000 0.000 0.289 10 G C -1.584 173.417 174.900 0.168 0.000 1.416 10 G CA -0.474 44.708 45.100 0.137 0.000 0.829 10 G HN 0.421 nan 8.290 nan 0.000 0.480 11 Y N -1.699 118.623 120.300 0.037 0.000 2.876 11 Y HA 0.823 5.372 4.550 -0.000 0.000 0.318 11 Y C -0.123 175.833 175.900 0.093 0.000 1.275 11 Y CA -1.399 56.741 58.100 0.067 0.000 1.144 11 Y CB 0.896 39.393 38.460 0.060 0.000 1.376 11 Y HN 0.693 nan 8.280 nan 0.000 0.589 12 H N 0.520 119.691 119.070 0.169 0.000 2.472 12 H HA 0.788 5.344 4.556 -0.000 0.000 0.335 12 H C -1.194 174.173 175.328 0.064 0.000 1.136 12 H CA -0.103 55.991 56.048 0.078 0.000 1.264 12 H CB 1.328 31.173 29.762 0.139 0.000 1.486 12 H HN 0.997 nan 8.280 nan 0.000 0.517 13 A N 3.961 126.483 122.820 -0.497 0.000 2.606 13 A HA 0.562 4.882 4.320 -0.000 0.000 0.293 13 A C -1.395 175.938 177.584 -0.419 0.000 1.082 13 A CA -0.495 51.377 52.037 -0.276 0.000 0.685 13 A CB 1.569 20.459 19.000 -0.184 0.000 1.284 13 A HN 1.017 nan 8.150 nan 0.000 0.408 14 N N -0.316 118.280 118.700 -0.174 0.000 3.339 14 N HA 0.109 4.848 4.740 -0.000 0.000 0.275 14 N C -1.215 174.260 175.510 -0.058 0.000 1.514 14 N CA -0.297 52.684 53.050 -0.115 0.000 0.879 14 N CB -0.002 38.488 38.487 0.006 0.000 1.557 14 N HN 0.546 nan 8.380 nan 0.000 0.524 15 N N -0.453 118.223 118.700 -0.040 0.000 3.085 15 N HA -0.029 4.711 4.740 -0.000 0.000 0.313 15 N C -0.533 174.953 175.510 -0.040 0.000 1.277 15 N CA -0.047 52.982 53.050 -0.034 0.000 1.150 15 N CB -0.765 37.707 38.487 -0.024 0.000 1.437 15 N HN 0.508 nan 8.380 nan 0.000 0.558 16 S N -0.057 115.616 115.700 -0.045 0.000 2.528 16 S HA 0.101 4.571 4.470 -0.000 0.000 0.277 16 S C 1.331 175.913 174.600 -0.031 0.000 1.297 16 S CA -0.277 57.892 58.200 -0.052 0.000 1.052 16 S CB 0.912 64.084 63.200 -0.047 0.000 0.917 16 S HN 0.538 nan 8.310 nan 0.000 0.492 17 T N 2.834 117.371 114.554 -0.029 0.000 3.051 17 T HA 0.238 4.588 4.350 -0.000 0.000 0.255 17 T C 0.314 175.006 174.700 -0.013 0.000 1.085 17 T CA 0.274 62.363 62.100 -0.018 0.000 1.109 17 T CB -0.137 68.722 68.868 -0.016 0.000 0.921 17 T HN 0.717 nan 8.240 nan 0.000 0.488 18 E N 1.579 121.771 120.200 -0.014 0.000 2.212 18 E HA 0.420 4.770 4.350 -0.000 0.000 0.270 18 E C -0.749 175.853 176.600 0.002 0.000 0.956 18 E CA -0.733 55.664 56.400 -0.005 0.000 0.825 18 E CB 1.537 31.235 29.700 -0.004 0.000 1.167 18 E HN 0.593 nan 8.360 nan 0.000 0.400 19 Q N 0.369 120.171 119.800 0.004 0.000 2.285 19 Q HA 0.503 4.843 4.340 -0.000 0.000 0.269 19 Q C -0.409 175.593 176.000 0.005 0.000 1.030 19 Q CA -0.821 54.985 55.803 0.006 0.000 0.788 19 Q CB 1.683 30.422 28.738 0.002 0.000 1.266 19 Q HN 0.391 nan 8.270 nan 0.000 0.438 20 V N -1.160 118.758 119.914 0.008 0.000 3.463 20 V HA 0.659 4.779 4.120 -0.000 0.000 0.302 20 V C -0.780 175.312 176.094 -0.003 0.000 1.097 20 V CA -0.434 61.868 62.300 0.003 0.000 1.003 20 V CB 1.698 33.526 31.823 0.009 0.000 1.229 20 V HN 0.797 nan 8.190 nan 0.000 0.444 21 D N 0.015 120.410 120.400 -0.008 0.000 2.879 21 D HA 0.672 5.312 4.640 -0.000 0.000 0.236 21 D C -0.247 176.045 176.300 -0.013 0.000 1.171 21 D CA 0.060 54.053 54.000 -0.012 0.000 0.868 21 D CB 2.153 42.942 40.800 -0.018 0.000 1.598 21 D HN 1.154 nan 8.370 nan 0.000 0.497 22 T N -1.129 113.419 114.554 -0.011 0.000 2.919 22 T HA 0.431 4.781 4.350 -0.000 0.000 0.282 22 T C 1.667 176.359 174.700 -0.014 0.000 1.020 22 T CA -0.745 61.348 62.100 -0.012 0.000 0.994 22 T CB 0.805 69.668 68.868 -0.009 0.000 1.180 22 T HN 0.169 nan 8.240 nan 0.000 0.566 23 I N 0.085 120.646 120.570 -0.014 0.000 2.118 23 I HA -0.173 3.997 4.170 -0.000 0.000 0.241 23 I C 2.345 178.454 176.117 -0.012 0.000 1.070 23 I CA 2.036 63.328 61.300 -0.014 0.000 1.327 23 I CB -0.516 37.477 38.000 -0.013 0.000 1.034 23 I HN 0.709 nan 8.210 nan 0.000 0.405 24 M N -0.943 118.651 119.600 -0.010 0.000 2.502 24 M HA 0.079 4.559 4.480 -0.000 0.000 0.243 24 M C -0.008 176.287 176.300 -0.008 0.000 1.130 24 M CA 0.606 55.900 55.300 -0.009 0.000 1.055 24 M CB 0.286 32.881 32.600 -0.008 0.000 1.457 24 M HN 0.111 nan 8.290 nan 0.000 0.488 25 E N 0.132 120.327 120.200 -0.008 0.000 2.390 25 E HA 0.432 4.782 4.350 -0.000 0.000 0.277 25 E C -1.093 175.503 176.600 -0.007 0.000 0.939 25 E CA -0.681 55.715 56.400 -0.006 0.000 0.769 25 E CB 3.144 32.842 29.700 -0.004 0.000 1.251 25 E HN -0.083 nan 8.360 nan 0.000 0.450 26 K N 1.861 122.257 120.400 -0.006 0.000 2.422 26 K HA 0.267 4.587 4.320 -0.000 0.000 0.251 26 K C -1.147 175.450 176.600 -0.005 0.000 0.933 26 K CA -0.560 55.723 56.287 -0.007 0.000 0.798 26 K CB 1.069 33.563 32.500 -0.009 0.000 1.238 26 K HN 0.561 nan 8.250 nan 0.000 0.428 27 N N 1.239 119.936 118.700 -0.005 0.000 2.608 27 N HA -0.137 4.603 4.740 -0.000 0.000 0.273 27 N C -1.149 174.362 175.510 0.002 0.000 1.133 27 N CA 0.558 53.606 53.050 -0.002 0.000 0.726 27 N CB -0.970 37.516 38.487 -0.003 0.000 0.890 27 N HN 0.281 nan 8.380 nan 0.000 0.548 28 V N 1.250 121.167 119.914 0.004 0.000 2.239 28 V HA 0.143 4.263 4.120 -0.000 0.000 0.267 28 V C 0.775 176.878 176.094 0.014 0.000 1.056 28 V CA -0.574 61.731 62.300 0.010 0.000 0.830 28 V CB 1.234 33.063 31.823 0.009 0.000 1.090 28 V HN 0.335 nan 8.190 nan 0.000 0.459 29 T N 5.087 119.649 114.554 0.014 0.000 2.736 29 T HA 0.184 4.533 4.350 -0.000 0.000 0.275 29 T C 0.263 174.981 174.700 0.029 0.000 0.962 29 T CA 0.320 62.429 62.100 0.016 0.000 1.214 29 T CB 0.050 68.924 68.868 0.010 0.000 0.904 29 T HN 0.634 nan 8.240 nan 0.000 0.529 30 V N 1.818 121.753 119.914 0.035 0.000 2.850 30 V HA 0.570 4.690 4.120 -0.000 0.000 0.315 30 V C 1.536 177.665 176.094 0.058 0.000 1.064 30 V CA -0.469 61.867 62.300 0.060 0.000 0.979 30 V CB 1.222 33.086 31.823 0.067 0.000 1.039 30 V HN 0.787 nan 8.190 nan 0.000 0.452 31 T N -0.680 113.940 114.554 0.111 0.000 2.915 31 T HA -0.009 4.341 4.350 -0.000 0.000 0.269 31 T C 0.532 175.101 174.700 -0.218 0.000 1.071 31 T CA 1.485 63.613 62.100 0.047 0.000 1.132 31 T CB -0.590 68.447 68.868 0.282 0.000 0.878 31 T HN 0.906 nan 8.240 nan 0.000 0.479 32 H N -0.058 119.042 119.070 0.049 0.000 2.961 32 H HA 0.825 5.381 4.556 -0.000 0.000 0.371 32 H C -0.509 174.832 175.328 0.021 0.000 1.190 32 H CA -0.371 55.693 56.048 0.028 0.000 1.138 32 H CB 2.040 31.808 29.762 0.011 0.000 1.816 32 H HN 0.470 nan 8.280 nan 0.000 0.551 33 A N 1.218 124.116 122.820 0.130 0.000 2.601 33 A HA 0.606 4.926 4.320 -0.000 0.000 0.291 33 A C -1.700 175.921 177.584 0.062 0.000 1.075 33 A CA -0.702 51.381 52.037 0.077 0.000 0.671 33 A CB 2.021 21.050 19.000 0.048 0.000 1.277 33 A HN 0.568 nan 8.150 nan 0.000 0.417 34 Q N 0.914 120.743 119.800 0.048 0.000 2.290 34 Q HA 0.474 4.814 4.340 -0.000 0.000 0.269 34 Q C -1.481 174.545 176.000 0.042 0.000 1.016 34 Q CA -0.413 55.416 55.803 0.044 0.000 0.754 34 Q CB 1.614 30.378 28.738 0.043 0.000 1.247 34 Q HN 0.719 nan 8.270 nan 0.000 0.451 35 D N 3.300 123.725 120.400 0.040 0.000 2.389 35 D HA 0.123 4.763 4.640 -0.000 0.000 0.247 35 D C 0.362 176.701 176.300 0.065 0.000 1.128 35 D CA -0.001 54.025 54.000 0.043 0.000 0.884 35 D CB 0.831 41.652 40.800 0.036 0.000 1.194 35 D HN 0.691 nan 8.370 nan 0.000 0.441 36 I N 0.777 121.400 120.570 0.090 0.000 3.947 36 I HA 0.344 4.514 4.170 -0.000 0.000 0.327 36 I C -0.745 175.508 176.117 0.227 0.000 1.519 36 I CA -0.535 60.861 61.300 0.161 0.000 1.122 36 I CB 0.417 38.552 38.000 0.224 0.000 1.146 36 I HN 0.049 nan 8.210 nan 0.000 0.442 37 L N 1.898 123.205 121.223 0.140 0.000 2.415 37 L HA 0.553 4.893 4.340 -0.000 0.000 0.268 37 L C -0.372 176.567 176.870 0.113 0.000 0.984 37 L CA -0.405 54.520 54.840 0.142 0.000 0.853 37 L CB 1.509 43.600 42.059 0.052 0.000 1.215 37 L HN 0.143 nan 8.230 nan 0.000 0.419 38 E N 3.525 123.813 120.200 0.147 0.000 2.290 38 E HA 0.224 4.574 4.350 -0.000 0.000 0.277 38 E C -0.101 176.581 176.600 0.137 0.000 1.035 38 E CA 0.545 57.019 56.400 0.123 0.000 0.873 38 E CB 0.781 30.553 29.700 0.121 0.000 1.029 38 E HN 0.559 nan 8.360 nan 0.000 0.419 39 K N 3.205 123.660 120.400 0.092 0.000 2.438 39 K HA 0.202 4.522 4.320 -0.000 0.000 0.206 39 K C -0.287 176.349 176.600 0.059 0.000 1.081 39 K CA -0.088 56.252 56.287 0.087 0.000 1.053 39 K CB 0.801 33.330 32.500 0.047 0.000 0.908 39 K HN 0.264 nan 8.250 nan 0.000 0.556 40 K N 1.548 121.971 120.400 0.039 0.000 2.182 40 K HA 0.233 4.553 4.320 -0.000 0.000 0.262 40 K C -0.887 175.724 176.600 0.018 0.000 0.957 40 K CA -0.694 55.572 56.287 -0.035 0.000 0.842 40 K CB 1.229 33.708 32.500 -0.035 0.000 1.099 40 K HN 0.110 nan 8.250 nan 0.000 0.438 41 H N -0.550 118.531 119.070 0.018 0.000 2.768 41 H HA 0.231 4.787 4.556 -0.000 0.000 0.371 41 H C 0.022 175.346 175.328 -0.006 0.000 1.151 41 H CA -1.153 54.896 56.048 0.003 0.000 1.165 41 H CB 0.868 30.634 29.762 0.007 0.000 1.722 41 H HN 0.533 nan 8.280 nan 0.000 0.543 42 N N 1.539 120.332 118.700 0.154 0.000 2.449 42 N HA 0.038 4.778 4.740 -0.000 0.000 0.191 42 N C 1.032 176.620 175.510 0.130 0.000 1.161 42 N CA 0.481 53.582 53.050 0.085 0.000 0.863 42 N CB -0.321 38.184 38.487 0.030 0.000 0.980 42 N HN 1.182 nan 8.380 nan 0.000 0.458 43 G N -0.016 108.963 108.800 0.299 0.000 2.203 43 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.263 43 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.263 43 G C -0.190 174.736 174.900 0.043 0.000 1.012 43 G CA 0.862 46.084 45.100 0.203 0.000 0.749 43 G HN 0.563 nan 8.290 nan 0.000 0.512 44 K N -1.383 119.021 120.400 0.008 0.000 2.378 44 K HA 0.780 5.100 4.320 -0.000 0.000 0.244 44 K C -0.219 176.360 176.600 -0.034 0.000 1.039 44 K CA -1.081 55.189 56.287 -0.028 0.000 0.863 44 K CB 1.580 34.046 32.500 -0.055 0.000 1.326 44 K HN 0.057 nan 8.250 nan 0.000 0.460 45 L N 1.461 122.668 121.223 -0.028 0.000 2.287 45 L HA 0.433 4.773 4.340 -0.000 0.000 0.287 45 L C -0.716 176.143 176.870 -0.019 0.000 1.022 45 L CA -0.719 54.147 54.840 0.043 0.000 0.814 45 L CB 1.173 43.302 42.059 0.117 0.000 1.217 45 L HN 0.614 nan 8.230 nan 0.000 0.420 46 c N 0.469 119.111 118.600 0.071 0.000 2.871 46 c HA 0.470 5.040 4.570 -0.000 0.000 0.351 46 c C -0.428 173.756 174.090 0.156 0.000 1.338 46 c CA -0.874 55.452 56.329 -0.005 0.000 1.686 46 c CB 1.869 44.373 42.510 -0.010 0.000 2.135 46 c HN 0.668 nan 8.230 nan 0.000 0.476 47 D N 1.462 121.930 120.400 0.113 0.000 2.264 47 D HA 0.427 5.067 4.640 -0.000 0.000 0.250 47 D C -0.472 175.912 176.300 0.142 0.000 1.113 47 D CA -0.202 53.887 54.000 0.147 0.000 0.871 47 D CB 0.656 41.527 40.800 0.119 0.000 1.167 47 D HN 0.313 nan 8.370 nan 0.000 0.447 48 L N 3.010 124.344 121.223 0.185 0.000 2.282 48 L HA 0.239 4.578 4.340 -0.000 0.000 0.287 48 L C -0.452 176.467 176.870 0.083 0.000 1.075 48 L CA -0.285 54.645 54.840 0.150 0.000 0.839 48 L CB -0.453 41.742 42.059 0.227 0.000 1.219 48 L HN 0.370 nan 8.230 nan 0.000 0.434 49 D N 4.532 124.962 120.400 0.051 0.000 2.828 49 D HA -0.185 4.455 4.640 -0.000 0.000 0.241 49 D C 0.963 177.278 176.300 0.025 0.000 1.142 49 D CA 1.122 55.139 54.000 0.028 0.000 0.755 49 D CB -0.948 39.864 40.800 0.019 0.000 1.014 49 D HN 1.207 nan 8.370 nan 0.000 0.420 50 G N -0.741 108.078 108.800 0.031 0.000 2.341 50 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.292 50 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.292 50 G C 0.200 175.113 174.900 0.021 0.000 1.021 50 G CA 0.464 45.580 45.100 0.026 0.000 0.905 50 G HN 0.662 nan 8.290 nan 0.000 0.508 51 V N 0.017 119.950 119.914 0.032 0.000 2.567 51 V HA 0.382 4.502 4.120 -0.000 0.000 0.298 51 V C 0.403 176.515 176.094 0.030 0.000 1.047 51 V CA -1.119 61.189 62.300 0.014 0.000 0.880 51 V CB 1.802 33.625 31.823 -0.001 0.000 1.009 51 V HN 0.443 nan 8.190 nan 0.000 0.429 52 K N 6.864 127.271 120.400 0.011 0.000 2.237 52 K HA 0.431 4.751 4.320 -0.000 0.000 0.270 52 K C -2.190 174.354 176.600 -0.093 0.000 1.015 52 K CA -1.345 54.943 56.287 0.002 0.000 0.949 52 K CB 1.365 33.838 32.500 -0.045 0.000 0.976 52 K HN 0.387 nan 8.250 nan 0.000 0.472 53 P HA 0.047 nan 4.420 nan 0.000 0.297 53 P C -1.096 176.023 177.300 -0.301 0.000 1.303 53 P CA -0.459 62.332 63.100 -0.514 0.000 0.753 53 P CB 0.457 31.477 31.700 -1.132 0.000 1.281 54 L N 0.425 121.408 121.223 -0.400 0.000 2.353 54 L HA 0.426 4.766 4.340 -0.000 0.000 0.270 54 L C -0.572 176.052 176.870 -0.410 0.000 1.003 54 L CA -0.397 54.187 54.840 -0.427 0.000 0.862 54 L CB -0.449 41.152 42.059 -0.765 0.000 1.221 54 L HN 0.139 nan 8.230 nan 0.000 0.430 55 I N 6.198 126.625 120.570 -0.238 0.000 2.269 55 I HA 0.110 4.280 4.170 -0.000 0.000 0.293 55 I C 1.035 177.083 176.117 -0.115 0.000 1.106 55 I CA -0.154 61.054 61.300 -0.153 0.000 1.248 55 I CB 0.805 38.774 38.000 -0.052 0.000 1.444 55 I HN 0.626 nan 8.210 nan 0.000 0.497 56 L N 6.034 127.055 121.223 -0.336 0.000 2.633 56 L HA -0.033 4.307 4.340 -0.000 0.000 0.235 56 L C 1.619 178.441 176.870 -0.079 0.000 1.163 56 L CA 0.410 54.930 54.840 -0.534 0.000 0.859 56 L CB -0.845 40.835 42.059 -0.632 0.000 0.973 56 L HN 0.733 nan 8.230 nan 0.000 0.451 57 R N -0.078 120.434 120.500 0.020 0.000 3.830 57 R HA -0.287 4.053 4.340 -0.000 0.000 0.431 57 R C 0.495 176.809 176.300 0.023 0.000 0.243 57 R CA 1.990 58.120 56.100 0.051 0.000 1.371 57 R CB -1.165 29.201 30.300 0.109 0.000 0.946 57 R HN 0.227 nan 8.270 nan 0.000 0.585 58 D N 0.482 120.913 120.400 0.052 0.000 2.342 58 D HA 0.188 4.828 4.640 -0.000 0.000 0.221 58 D C -0.172 176.151 176.300 0.040 0.000 1.101 58 D CA 0.291 54.314 54.000 0.037 0.000 0.837 58 D CB -0.147 40.678 40.800 0.042 0.000 0.938 58 D HN 0.183 nan 8.370 nan 0.000 0.508 59 c N 1.443 120.057 118.600 0.023 0.000 2.350 59 c HA 0.438 5.008 4.570 -0.000 0.000 0.348 59 c C 1.321 175.381 174.090 -0.050 0.000 1.260 59 c CA -0.952 55.375 56.329 -0.004 0.000 1.966 59 c CB 0.836 43.313 42.510 -0.054 0.000 2.380 59 c HN 0.290 nan 8.230 nan 0.000 0.535 60 S N 2.183 117.883 115.700 -0.000 0.000 2.626 60 S HA 0.223 4.693 4.470 -0.000 0.000 0.257 60 S C 0.966 175.579 174.600 0.021 0.000 1.288 60 S CA -0.486 57.722 58.200 0.012 0.000 0.980 60 S CB 0.319 63.538 63.200 0.032 0.000 0.975 60 S HN 0.508 nan 8.310 nan 0.000 0.577 61 V N 1.149 121.103 119.914 0.067 0.000 2.379 61 V HA -0.053 4.067 4.120 -0.000 0.000 0.245 61 V C 2.923 179.048 176.094 0.052 0.000 1.044 61 V CA 1.976 64.344 62.300 0.113 0.000 1.036 61 V CB -1.780 30.065 31.823 0.036 0.000 0.664 61 V HN 0.980 nan 8.190 nan 0.000 0.453 62 A N 0.844 123.656 122.820 -0.012 0.000 1.865 62 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 62 A C 2.407 179.949 177.584 -0.070 0.000 1.191 62 A CA 2.018 53.968 52.037 -0.145 0.000 0.623 62 A CB -1.366 17.438 19.000 -0.327 0.000 0.826 62 A HN 0.528 nan 8.150 nan 0.000 0.444 63 G N -2.080 106.727 108.800 0.010 0.000 2.498 63 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 63 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 63 G C 1.250 176.251 174.900 0.170 0.000 1.119 63 G CA 1.146 46.311 45.100 0.108 0.000 0.766 63 G HN 0.716 nan 8.290 nan 0.000 0.552 64 W N 0.968 122.220 121.300 -0.081 0.000 2.519 64 W HA 0.187 4.847 4.660 -0.000 0.000 0.313 64 W C 2.152 178.639 176.519 -0.054 0.000 1.156 64 W CA 0.671 57.960 57.345 -0.093 0.000 1.394 64 W CB -0.837 28.461 29.460 -0.271 0.000 1.154 64 W HN 0.094 nan 8.180 nan 0.000 0.498 65 L N 0.684 121.633 121.223 -0.457 0.000 2.013 65 L HA -0.277 4.062 4.340 -0.000 0.000 0.212 65 L C 2.624 179.377 176.870 -0.194 0.000 1.073 65 L CA 1.649 56.124 54.840 -0.608 0.000 0.753 65 L CB -1.004 40.726 42.059 -0.548 0.000 0.890 65 L HN 0.059 nan 8.230 nan 0.000 0.432 66 L N -0.653 120.449 121.223 -0.202 0.000 2.395 66 L HA 0.049 4.389 4.340 -0.000 0.000 0.218 66 L C 1.002 177.824 176.870 -0.079 0.000 1.130 66 L CA 0.542 55.191 54.840 -0.318 0.000 0.826 66 L CB -0.534 41.012 42.059 -0.855 0.000 0.941 66 L HN 0.539 nan 8.230 nan 0.000 0.451 67 G N 1.540 110.382 108.800 0.070 0.000 2.545 67 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.279 67 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.279 67 G C -0.097 174.937 174.900 0.223 0.000 1.131 67 G CA -0.279 44.916 45.100 0.158 0.000 1.100 67 G HN 0.313 nan 8.290 nan 0.000 0.525 68 N N 0.739 119.595 118.700 0.259 0.000 2.411 68 N HA 0.128 4.868 4.740 -0.000 0.000 0.261 68 N C -0.249 175.293 175.510 0.054 0.000 1.248 68 N CA -1.148 51.977 53.050 0.126 0.000 0.885 68 N CB 1.045 39.622 38.487 0.151 0.000 1.062 68 N HN 0.144 nan 8.380 nan 0.000 0.471 69 P HA -0.146 nan 4.420 nan 0.000 0.216 69 P C 1.680 179.047 177.300 0.112 0.000 1.150 69 P CA 1.252 64.326 63.100 -0.042 0.000 0.843 69 P CB 0.168 31.818 31.700 -0.083 0.000 0.787 70 M N -1.672 117.996 119.600 0.113 0.000 2.267 70 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 70 M C 1.040 177.422 176.300 0.137 0.000 1.063 70 M CA 1.314 56.691 55.300 0.128 0.000 1.090 70 M CB -1.482 31.173 32.600 0.091 0.000 1.392 70 M HN -0.011 nan 8.290 nan 0.000 0.422 71 c N 0.664 119.364 118.600 0.167 0.000 2.404 71 c HA 0.102 4.672 4.570 -0.000 0.000 0.325 71 c C 1.527 175.757 174.090 0.234 0.000 1.363 71 c CA -0.716 55.769 56.329 0.259 0.000 1.775 71 c CB -1.462 41.250 42.510 0.338 0.000 2.254 71 c HN 0.404 nan 8.230 nan 0.000 0.568 72 D N 1.914 122.390 120.400 0.126 0.000 2.309 72 D HA -0.138 4.502 4.640 -0.000 0.000 0.212 72 D C 2.010 178.308 176.300 -0.005 0.000 0.968 72 D CA 0.979 55.030 54.000 0.085 0.000 0.882 72 D CB -0.057 40.798 40.800 0.092 0.000 0.918 72 D HN 0.776 nan 8.370 nan 0.000 0.503 73 E N -0.603 119.496 120.200 -0.169 0.000 2.516 73 E HA -0.112 4.238 4.350 -0.000 0.000 0.199 73 E C 0.571 176.806 176.600 -0.607 0.000 1.069 73 E CA 0.552 56.702 56.400 -0.416 0.000 0.876 73 E CB -0.328 29.028 29.700 -0.574 0.000 0.843 73 E HN 0.257 nan 8.360 nan 0.000 0.530 74 F N 0.400 120.350 119.950 -0.000 0.000 2.724 74 F HA 0.295 4.821 4.527 -0.000 0.000 0.310 74 F C 1.520 177.435 175.800 0.191 0.000 1.107 74 F CA -0.762 57.235 58.000 -0.005 0.000 1.218 74 F CB 0.243 39.110 39.000 -0.221 0.000 1.042 74 F HN 0.029 nan 8.300 nan 0.000 0.540 75 I N -1.817 118.912 120.570 0.264 0.000 2.567 75 I HA -0.080 4.089 4.170 -0.000 0.000 0.257 75 I C 0.004 176.242 176.117 0.202 0.000 1.184 75 I CA 1.432 62.866 61.300 0.222 0.000 1.451 75 I CB -0.155 37.901 38.000 0.094 0.000 1.089 75 I HN 0.006 nan 8.210 nan 0.000 0.441 76 N N 1.753 120.572 118.700 0.198 0.000 2.707 76 N HA 0.252 4.992 4.740 -0.000 0.000 0.249 76 N C -0.950 174.709 175.510 0.249 0.000 1.299 76 N CA -0.339 52.840 53.050 0.214 0.000 0.769 76 N CB 1.863 40.426 38.487 0.128 0.000 1.236 76 N HN 0.163 nan 8.380 nan 0.000 0.524 77 V N 1.119 121.256 119.914 0.372 0.000 2.439 77 V HA 0.543 4.662 4.120 -0.000 0.000 0.271 77 V C -1.746 174.597 176.094 0.415 0.000 1.040 77 V CA -1.355 61.161 62.300 0.360 0.000 1.002 77 V CB 0.167 32.238 31.823 0.413 0.000 1.000 77 V HN 0.279 nan 8.190 nan 0.000 0.477 78 P HA 0.144 nan 4.420 nan 0.000 0.272 78 P C -0.074 177.255 177.300 0.048 0.000 1.254 78 P CA -0.211 62.968 63.100 0.132 0.000 0.795 78 P CB 0.479 32.186 31.700 0.011 0.000 1.022 79 E N 0.237 120.121 120.200 -0.526 0.000 2.422 79 E HA 0.205 4.555 4.350 -0.000 0.000 0.260 79 E C -0.615 175.916 176.600 -0.115 0.000 1.108 79 E CA -0.252 55.822 56.400 -0.543 0.000 0.943 79 E CB 0.055 29.273 29.700 -0.803 0.000 0.961 79 E HN 0.533 nan 8.360 nan 0.000 0.443 80 W N 0.379 121.596 121.300 -0.138 0.000 3.017 80 W HA 0.627 5.287 4.660 -0.000 0.000 0.341 80 W C 0.604 177.052 176.519 -0.119 0.000 1.180 80 W CA -0.648 56.608 57.345 -0.148 0.000 1.097 80 W CB 1.023 30.382 29.460 -0.168 0.000 1.468 80 W HN 0.401 nan 8.180 nan 0.000 0.584 81 S N -0.419 115.375 115.700 0.157 0.000 2.502 81 S HA 0.269 4.739 4.470 -0.000 0.000 0.228 81 S C -0.781 174.038 174.600 0.364 0.000 1.061 81 S CA 0.722 59.011 58.200 0.148 0.000 0.935 81 S CB -0.236 63.036 63.200 0.120 0.000 0.809 81 S HN 0.619 nan 8.310 nan 0.000 0.510 82 Y N -1.075 119.407 120.300 0.304 0.000 2.604 82 Y HA 0.633 5.182 4.550 -0.000 0.000 0.331 82 Y C -1.352 174.535 175.900 -0.022 0.000 1.158 82 Y CA -1.670 56.543 58.100 0.188 0.000 1.056 82 Y CB 0.360 38.858 38.460 0.063 0.000 1.330 82 Y HN -0.085 nan 8.280 nan 0.000 0.457 83 I N 2.694 123.229 120.570 -0.058 0.000 2.440 83 I HA 0.524 4.694 4.170 -0.000 0.000 0.294 83 I C -0.733 175.337 176.117 -0.077 0.000 0.995 83 I CA -1.267 59.842 61.300 -0.318 0.000 1.306 83 I CB 1.684 39.426 38.000 -0.429 0.000 1.407 83 I HN 0.499 nan 8.210 nan 0.000 0.501 84 V N 5.699 125.526 119.914 -0.145 0.000 2.326 84 V HA 0.264 4.384 4.120 -0.000 0.000 0.281 84 V C 0.026 176.041 176.094 -0.132 0.000 1.015 84 V CA -0.594 61.672 62.300 -0.057 0.000 0.823 84 V CB 1.104 32.935 31.823 0.013 0.000 1.009 84 V HN 0.722 nan 8.190 nan 0.000 0.436 85 E N 3.172 123.302 120.200 -0.116 0.000 2.318 85 E HA 0.461 4.811 4.350 -0.000 0.000 0.265 85 E C -0.246 176.311 176.600 -0.072 0.000 1.069 85 E CA -0.784 55.547 56.400 -0.115 0.000 0.893 85 E CB 1.259 30.899 29.700 -0.100 0.000 1.076 85 E HN 0.514 nan 8.360 nan 0.000 0.414 86 K N 0.784 121.150 120.400 -0.057 0.000 2.107 86 K HA 0.307 4.627 4.320 -0.000 0.000 0.251 86 K C 0.458 177.043 176.600 -0.026 0.000 1.012 86 K CA 0.638 56.904 56.287 -0.034 0.000 0.920 86 K CB 1.102 33.589 32.500 -0.022 0.000 1.033 86 K HN 0.557 nan 8.250 nan 0.000 0.478 87 A N 2.236 125.044 122.820 -0.019 0.000 1.859 87 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 87 A C -0.095 177.488 177.584 -0.002 0.000 1.198 87 A CA 1.962 53.993 52.037 -0.011 0.000 0.629 87 A CB -0.590 18.405 19.000 -0.008 0.000 0.830 87 A HN 0.801 nan 8.150 nan 0.000 0.446 88 N N -0.099 118.602 118.700 0.002 0.000 2.762 88 N HA 0.373 5.113 4.740 -0.000 0.000 0.252 88 N C -3.110 172.406 175.510 0.010 0.000 1.269 88 N CA -1.073 51.983 53.050 0.010 0.000 0.799 88 N CB 1.143 39.637 38.487 0.012 0.000 1.173 88 N HN 0.233 nan 8.380 nan 0.000 0.516 89 P HA -0.031 nan 4.420 nan 0.000 0.268 89 P C 1.227 178.540 177.300 0.022 0.000 1.204 89 P CA -0.362 62.745 63.100 0.011 0.000 0.768 89 P CB 1.221 32.924 31.700 0.004 0.000 0.842 90 V N 1.227 121.156 119.914 0.025 0.000 2.453 90 V HA -0.054 4.066 4.120 -0.000 0.000 0.247 90 V C 0.621 176.738 176.094 0.038 0.000 1.048 90 V CA 0.959 63.277 62.300 0.029 0.000 1.049 90 V CB -1.273 30.565 31.823 0.026 0.000 0.672 90 V HN 0.389 nan 8.190 nan 0.000 0.457 91 N N 1.719 120.447 118.700 0.046 0.000 2.439 91 N HA 0.327 5.067 4.740 -0.000 0.000 0.243 91 N C -0.170 175.381 175.510 0.069 0.000 1.088 91 N CA 0.179 53.266 53.050 0.061 0.000 0.940 91 N CB 1.054 39.587 38.487 0.077 0.000 1.180 91 N HN 0.645 nan 8.380 nan 0.000 0.505 92 D N 2.054 122.499 120.400 0.076 0.000 3.029 92 D HA 0.236 4.876 4.640 -0.000 0.000 0.181 92 D C -0.733 175.650 176.300 0.138 0.000 1.356 92 D CA -0.048 53.996 54.000 0.074 0.000 1.532 92 D CB 0.461 41.285 40.800 0.040 0.000 1.204 92 D HN 0.136 nan 8.370 nan 0.000 0.184 93 L N 2.507 123.818 121.223 0.148 0.000 2.283 93 L HA 0.286 4.626 4.340 -0.000 0.000 0.281 93 L C 1.388 178.401 176.870 0.238 0.000 1.033 93 L CA -0.727 54.294 54.840 0.301 0.000 0.848 93 L CB 1.258 43.462 42.059 0.243 0.000 1.226 93 L HN 0.587 nan 8.230 nan 0.000 0.429 94 c N 1.331 120.033 118.600 0.170 0.000 2.446 94 c HA -0.147 4.423 4.570 -0.000 0.000 0.277 94 c C 1.167 175.318 174.090 0.103 0.000 1.275 94 c CA -0.099 56.257 56.329 0.044 0.000 1.727 94 c CB -0.993 41.457 42.510 -0.101 0.000 2.010 94 c HN 0.624 nan 8.230 nan 0.000 0.486 95 Y N 4.944 125.295 120.300 0.085 0.000 2.404 95 Y HA 0.431 4.981 4.550 -0.000 0.000 0.344 95 Y C -1.931 174.102 175.900 0.222 0.000 0.995 95 Y CA -2.731 55.474 58.100 0.176 0.000 1.201 95 Y CB 0.690 39.306 38.460 0.260 0.000 1.151 95 Y HN 0.225 nan 8.280 nan 0.000 0.517 96 P HA 0.375 nan 4.420 nan 0.000 0.272 96 P C -0.160 177.313 177.300 0.288 0.000 1.230 96 P CA 0.317 63.534 63.100 0.195 0.000 0.788 96 P CB 1.581 33.319 31.700 0.063 0.000 0.949 97 G N 0.151 109.065 108.800 0.190 0.000 2.343 97 G HA2 0.233 4.193 3.960 -0.000 0.000 0.289 97 G HA3 0.233 4.193 3.960 -0.000 0.000 0.289 97 G C -2.166 172.787 174.900 0.088 0.000 1.295 97 G CA -0.479 44.706 45.100 0.142 0.000 0.869 97 G HN 0.553 nan 8.290 nan 0.000 0.522 98 D N -1.037 119.384 120.400 0.036 0.000 2.350 98 D HA 0.686 5.326 4.640 -0.000 0.000 0.238 98 D C -1.285 175.025 176.300 0.017 0.000 0.989 98 D CA -0.555 53.453 54.000 0.014 0.000 0.921 98 D CB 2.033 42.825 40.800 -0.014 0.000 1.297 98 D HN 0.265 nan 8.370 nan 0.000 0.490 99 F N 2.225 122.070 119.950 -0.174 0.000 2.361 99 F HA 0.305 4.832 4.527 -0.000 0.000 0.364 99 F C 0.217 175.927 175.800 -0.149 0.000 1.117 99 F CA -0.968 56.905 58.000 -0.212 0.000 1.071 99 F CB 0.650 39.370 39.000 -0.467 0.000 1.188 99 F HN 0.194 nan 8.300 nan 0.000 0.464 100 N N 3.762 122.466 118.700 0.007 0.000 2.520 100 N HA 0.104 4.844 4.740 -0.000 0.000 0.273 100 N C -0.534 175.179 175.510 0.338 0.000 1.155 100 N CA 0.234 53.249 53.050 -0.059 0.000 0.967 100 N CB 0.532 38.619 38.487 -0.667 0.000 1.092 100 N HN 0.640 nan 8.380 nan 0.000 0.457 101 D N 1.467 122.042 120.400 0.293 0.000 2.708 101 D HA -0.254 4.386 4.640 -0.000 0.000 0.236 101 D C 0.062 176.677 176.300 0.525 0.000 1.146 101 D CA 0.428 54.667 54.000 0.398 0.000 0.662 101 D CB -1.208 39.816 40.800 0.374 0.000 1.059 101 D HN 0.545 nan 8.370 nan 0.000 0.428 102 Y N 0.679 121.076 120.300 0.163 0.000 2.128 102 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 102 Y C 1.958 177.760 175.900 -0.163 0.000 1.154 102 Y CA 2.244 60.261 58.100 -0.139 0.000 1.149 102 Y CB -0.074 38.281 38.460 -0.174 0.000 0.976 102 Y HN 0.072 nan 8.280 nan 0.000 0.505 103 E N 0.185 120.317 120.200 -0.113 0.000 2.047 103 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 103 E C 2.150 178.683 176.600 -0.112 0.000 0.987 103 E CA 1.425 57.691 56.400 -0.223 0.000 0.799 103 E CB -0.305 29.342 29.700 -0.089 0.000 0.752 103 E HN 0.389 nan 8.360 nan 0.000 0.449 104 E N 0.161 120.393 120.200 0.053 0.000 2.147 104 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 104 E C 2.069 178.727 176.600 0.098 0.000 1.005 104 E CA 0.730 57.227 56.400 0.163 0.000 0.810 104 E CB -0.239 29.662 29.700 0.336 0.000 0.736 104 E HN 0.172 nan 8.360 nan 0.000 0.460 105 L N 1.373 122.496 121.223 -0.166 0.000 2.056 105 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 105 L C 1.967 178.569 176.870 -0.447 0.000 1.078 105 L CA 1.793 56.203 54.840 -0.716 0.000 0.749 105 L CB -0.197 41.144 42.059 -1.198 0.000 0.901 105 L HN -0.092 nan 8.230 nan 0.000 0.433 106 K N -1.591 118.554 120.400 -0.425 0.000 2.211 106 K HA -0.222 4.097 4.320 -0.000 0.000 0.203 106 K C 2.080 178.585 176.600 -0.158 0.000 1.050 106 K CA 1.363 57.447 56.287 -0.339 0.000 0.945 106 K CB -0.326 31.899 32.500 -0.457 0.000 0.732 106 K HN 0.458 nan 8.250 nan 0.000 0.451 107 H N 0.888 119.859 119.070 -0.165 0.000 2.423 107 H HA -0.006 4.550 4.556 -0.000 0.000 0.297 107 H C 1.712 177.015 175.328 -0.041 0.000 1.075 107 H CA 1.282 57.284 56.048 -0.077 0.000 1.342 107 H CB 0.085 29.828 29.762 -0.033 0.000 1.395 107 H HN 0.038 nan 8.280 nan 0.000 0.530 108 L N -0.722 120.513 121.223 0.020 0.000 2.027 108 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 108 L C 2.206 179.055 176.870 -0.035 0.000 1.074 108 L CA 0.602 55.449 54.840 0.012 0.000 0.745 108 L CB -0.500 41.594 42.059 0.057 0.000 0.898 108 L HN 0.270 nan 8.230 nan 0.000 0.433 109 L N 0.114 121.311 121.223 -0.044 0.000 2.123 109 L HA -0.332 4.008 4.340 -0.000 0.000 0.217 109 L C 2.781 179.666 176.870 0.026 0.000 1.081 109 L CA 1.950 56.794 54.840 0.007 0.000 0.772 109 L CB -0.944 41.101 42.059 -0.024 0.000 0.890 109 L HN 0.215 nan 8.230 nan 0.000 0.437 110 S N -1.485 114.177 115.700 -0.064 0.000 2.500 110 S HA -0.116 4.353 4.470 -0.000 0.000 0.239 110 S C 1.873 176.438 174.600 -0.058 0.000 0.989 110 S CA 0.706 58.863 58.200 -0.071 0.000 0.951 110 S CB -0.239 62.843 63.200 -0.196 0.000 0.759 110 S HN 0.363 nan 8.310 nan 0.000 0.523 111 R N -0.019 120.445 120.500 -0.059 0.000 2.307 111 R HA 0.384 4.724 4.340 -0.000 0.000 0.200 111 R C 0.241 176.506 176.300 -0.057 0.000 0.893 111 R CA 0.059 56.131 56.100 -0.047 0.000 1.042 111 R CB -0.148 30.132 30.300 -0.034 0.000 1.059 111 R HN 0.407 nan 8.270 nan 0.000 0.530 112 I N 1.763 122.296 120.570 -0.061 0.000 2.385 112 I HA 0.142 4.312 4.170 -0.000 0.000 0.294 112 I C 1.011 176.932 176.117 -0.327 0.000 0.988 112 I CA -0.170 61.021 61.300 -0.181 0.000 1.265 112 I CB 1.208 39.062 38.000 -0.244 0.000 1.388 112 I HN -0.061 nan 8.210 nan 0.000 0.480 113 N N 2.683 121.012 118.700 -0.618 0.000 2.273 113 N HA 0.090 4.829 4.740 -0.000 0.000 0.192 113 N C -0.222 174.318 175.510 -1.617 0.000 1.132 113 N CA 0.280 52.625 53.050 -1.176 0.000 0.887 113 N CB 0.765 38.865 38.487 -0.644 0.000 1.048 113 N HN 0.594 nan 8.380 nan 0.000 0.490 114 H N -0.568 117.843 119.070 -1.097 0.000 3.026 114 H HA 0.207 4.763 4.556 -0.000 0.000 0.352 114 H C -1.132 173.987 175.328 -0.349 0.000 1.090 114 H CA -0.501 55.120 56.048 -0.712 0.000 1.268 114 H CB 1.178 30.727 29.762 -0.356 0.000 1.816 114 H HN -0.243 nan 8.280 nan 0.000 0.518 115 F N 1.597 121.502 119.950 -0.075 0.000 2.410 115 F HA 0.314 4.840 4.527 -0.000 0.000 0.324 115 F C 0.347 175.991 175.800 -0.259 0.000 1.093 115 F CA -0.553 57.418 58.000 -0.048 0.000 1.028 115 F CB 1.109 40.186 39.000 0.128 0.000 1.309 115 F HN 0.534 nan 8.300 nan 0.000 0.499 116 E N 1.329 121.656 120.200 0.211 0.000 2.378 116 E HA 0.180 4.530 4.350 -0.000 0.000 0.282 116 E C -1.324 175.340 176.600 0.107 0.000 0.910 116 E CA -0.686 55.755 56.400 0.069 0.000 0.816 116 E CB 1.018 30.712 29.700 -0.010 0.000 1.359 116 E HN 0.509 nan 8.360 nan 0.000 0.397 117 K N 4.675 125.115 120.400 0.068 0.000 2.451 117 K HA 0.208 4.528 4.320 -0.000 0.000 0.280 117 K C -0.030 176.505 176.600 -0.108 0.000 1.020 117 K CA 0.291 56.473 56.287 -0.174 0.000 1.008 117 K CB 0.343 32.669 32.500 -0.291 0.000 0.917 117 K HN 0.529 nan 8.250 nan 0.000 0.478 118 I N -0.506 120.011 120.570 -0.089 0.000 2.969 118 I HA 0.291 4.461 4.170 -0.000 0.000 0.307 118 I C -1.109 175.076 176.117 0.114 0.000 1.149 118 I CA -1.017 60.306 61.300 0.039 0.000 1.008 118 I CB 2.173 40.201 38.000 0.046 0.000 1.232 118 I HN 0.481 nan 8.210 nan 0.000 0.435 119 Q N 4.145 124.026 119.800 0.135 0.000 2.509 119 Q HA 0.362 4.702 4.340 -0.000 0.000 0.230 119 Q C 0.747 176.707 176.000 -0.067 0.000 1.089 119 Q CA -0.445 55.380 55.803 0.038 0.000 0.901 119 Q CB 0.958 29.731 28.738 0.058 0.000 1.208 119 Q HN 0.880 nan 8.270 nan 0.000 0.529 120 I N 0.745 121.188 120.570 -0.211 0.000 2.202 120 I HA 0.014 4.184 4.170 -0.000 0.000 0.242 120 I C 0.276 176.336 176.117 -0.095 0.000 1.091 120 I CA 1.073 62.152 61.300 -0.367 0.000 1.368 120 I CB 0.238 37.732 38.000 -0.843 0.000 1.058 120 I HN 0.354 nan 8.210 nan 0.000 0.410 121 I N 2.703 123.182 120.570 -0.151 0.000 2.439 121 I HA 0.419 4.589 4.170 -0.000 0.000 0.283 121 I C -2.544 173.456 176.117 -0.195 0.000 1.023 121 I CA -2.136 59.075 61.300 -0.148 0.000 1.100 121 I CB 1.776 39.694 38.000 -0.136 0.000 1.238 121 I HN -0.062 nan 8.210 nan 0.000 0.445 122 P HA 0.122 nan 4.420 nan 0.000 0.275 122 P C 0.239 177.457 177.300 -0.137 0.000 1.228 122 P CA -0.505 62.494 63.100 -0.168 0.000 0.786 122 P CB 1.109 32.736 31.700 -0.121 0.000 0.927 123 K N 1.401 121.775 120.400 -0.044 0.000 2.228 123 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 123 K C 1.592 178.258 176.600 0.110 0.000 1.051 123 K CA 1.312 57.673 56.287 0.124 0.000 0.960 123 K CB -0.165 32.385 32.500 0.083 0.000 0.743 123 K HN 0.518 nan 8.250 nan 0.000 0.458 124 S N -0.451 115.257 115.700 0.014 0.000 2.500 124 S HA -0.071 4.399 4.470 -0.000 0.000 0.239 124 S C 1.735 176.318 174.600 -0.029 0.000 0.989 124 S CA 1.242 59.446 58.200 0.006 0.000 0.951 124 S CB 0.030 63.223 63.200 -0.011 0.000 0.759 124 S HN 0.137 nan 8.310 nan 0.000 0.523 125 S N -0.322 115.305 115.700 -0.123 0.000 2.575 125 S HA 0.239 4.709 4.470 -0.000 0.000 0.215 125 S C -0.441 173.987 174.600 -0.287 0.000 0.966 125 S CA -0.781 57.280 58.200 -0.232 0.000 0.911 125 S CB -0.270 62.721 63.200 -0.348 0.000 0.780 125 S HN 0.721 nan 8.310 nan 0.000 0.514 126 W N 2.232 123.517 121.300 -0.024 0.000 1.664 126 W HA 0.345 5.005 4.660 -0.000 0.000 0.428 126 W C 1.422 177.937 176.519 -0.007 0.000 0.726 126 W CA -0.649 56.693 57.345 -0.006 0.000 1.774 126 W CB 0.054 29.502 29.460 -0.021 0.000 1.801 126 W HN 0.170 nan 8.180 nan 0.000 0.243 127 S N 0.282 116.072 115.700 0.150 0.000 2.368 127 S HA -0.174 4.295 4.470 -0.000 0.000 0.225 127 S C 1.710 176.328 174.600 0.030 0.000 1.030 127 S CA 1.689 59.927 58.200 0.063 0.000 0.999 127 S CB -0.019 63.188 63.200 0.012 0.000 0.844 127 S HN 0.377 nan 8.310 nan 0.000 0.459 128 S N -0.256 115.450 115.700 0.010 0.000 2.539 128 S HA 0.256 4.726 4.470 -0.000 0.000 0.221 128 S C -0.326 173.980 174.600 -0.489 0.000 0.987 128 S CA -0.282 57.785 58.200 -0.222 0.000 0.929 128 S CB 0.217 63.240 63.200 -0.293 0.000 0.832 128 S HN 0.531 nan 8.310 nan 0.000 0.492 129 H N 0.910 119.959 119.070 -0.035 0.000 2.717 129 H HA 0.520 5.076 4.556 -0.000 0.000 0.366 129 H C -0.660 174.584 175.328 -0.139 0.000 1.132 129 H CA -0.886 55.046 56.048 -0.193 0.000 1.180 129 H CB 0.955 30.466 29.762 -0.417 0.000 1.678 129 H HN -0.005 nan 8.280 nan 0.000 0.537 130 E N 1.623 121.786 120.200 -0.062 0.000 2.257 130 E HA 0.374 4.724 4.350 -0.000 0.000 0.278 130 E C 0.028 176.553 176.600 -0.125 0.000 1.049 130 E CA 0.055 56.409 56.400 -0.076 0.000 0.876 130 E CB 0.938 30.579 29.700 -0.098 0.000 1.035 130 E HN 0.714 nan 8.360 nan 0.000 0.419 131 A N 3.449 126.225 122.820 -0.075 0.000 1.862 131 A HA -0.031 4.289 4.320 -0.000 0.000 0.211 131 A C 1.983 179.524 177.584 -0.071 0.000 1.220 131 A CA 0.970 52.948 52.037 -0.098 0.000 0.616 131 A CB -0.516 18.497 19.000 0.021 0.000 0.878 131 A HN 0.633 nan 8.150 nan 0.000 0.453 132 S N -0.069 115.612 115.700 -0.031 0.000 2.419 132 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 132 S C 1.643 176.212 174.600 -0.052 0.000 1.019 132 S CA 1.346 59.536 58.200 -0.017 0.000 0.982 132 S CB -0.341 62.858 63.200 -0.002 0.000 0.789 132 S HN 0.380 nan 8.310 nan 0.000 0.490 133 L N 1.597 122.758 121.223 -0.104 0.000 2.465 133 L HA 0.162 4.502 4.340 -0.000 0.000 0.224 133 L C 1.443 178.170 176.870 -0.239 0.000 1.145 133 L CA 0.380 55.130 54.840 -0.150 0.000 0.834 133 L CB -0.601 41.356 42.059 -0.170 0.000 0.944 133 L HN 0.289 nan 8.230 nan 0.000 0.451 134 G N 0.185 108.827 108.800 -0.264 0.000 3.101 134 G HA2 0.402 4.361 3.960 -0.000 0.000 0.272 134 G HA3 0.402 4.361 3.960 -0.000 0.000 0.272 134 G C -0.066 174.729 174.900 -0.174 0.000 0.801 134 G CA 0.458 45.316 45.100 -0.404 0.000 1.978 134 G HN 0.167 nan 8.290 nan 0.000 0.591 135 V N -0.835 119.008 119.914 -0.119 0.000 3.221 135 V HA 0.994 5.114 4.120 -0.000 0.000 0.305 135 V C -0.103 176.090 176.094 0.166 0.000 1.263 135 V CA -0.624 61.728 62.300 0.087 0.000 1.048 135 V CB 1.735 33.613 31.823 0.091 0.000 1.203 135 V HN 0.861 nan 8.190 nan 0.000 0.476 136 S N -1.317 114.519 115.700 0.227 0.000 2.604 136 S HA 0.288 4.758 4.470 -0.000 0.000 0.296 136 S C 0.551 175.261 174.600 0.184 0.000 1.097 136 S CA 0.237 58.587 58.200 0.251 0.000 0.883 136 S CB 0.997 64.474 63.200 0.461 0.000 1.081 136 S HN 2.377 nan 8.310 nan 0.000 0.448 137 S N 3.089 118.865 115.700 0.126 0.000 2.440 137 S HA -0.049 4.421 4.470 -0.000 0.000 0.238 137 S C 1.962 176.607 174.600 0.075 0.000 1.010 137 S CA 1.155 59.406 58.200 0.084 0.000 0.972 137 S CB -0.741 62.492 63.200 0.056 0.000 0.774 137 S HN 1.510 nan 8.310 nan 0.000 0.501 138 A N -0.160 122.710 122.820 0.084 0.000 2.121 138 A HA 0.167 4.487 4.320 -0.000 0.000 0.218 138 A C 1.250 178.864 177.584 0.051 0.000 1.154 138 A CA 0.717 52.779 52.037 0.041 0.000 0.679 138 A CB -0.750 18.230 19.000 -0.034 0.000 0.795 138 A HN 0.660 nan 8.150 nan 0.000 0.458 139 c N 1.445 120.096 118.600 0.084 0.000 3.075 139 c HA 0.387 4.957 4.570 -0.000 0.000 0.262 139 c C -2.361 171.768 174.090 0.065 0.000 1.371 139 c CA -1.652 54.687 56.329 0.016 0.000 1.594 139 c CB -0.106 42.360 42.510 -0.073 0.000 1.849 139 c HN 0.416 nan 8.230 nan 0.000 0.475 140 P HA 0.238 nan 4.420 nan 0.000 0.275 140 P C -1.116 176.293 177.300 0.181 0.000 1.266 140 P CA 0.012 63.178 63.100 0.109 0.000 0.793 140 P CB 1.021 32.761 31.700 0.068 0.000 1.074 141 Y N -0.356 119.954 120.300 0.017 0.000 2.234 141 Y HA 0.131 4.681 4.550 -0.000 0.000 0.317 141 Y C -0.382 175.528 175.900 0.018 0.000 1.220 141 Y CA -0.181 57.928 58.100 0.017 0.000 1.311 141 Y CB 0.045 38.519 38.460 0.023 0.000 1.266 141 Y HN 0.551 nan 8.280 nan 0.000 0.396 142 Q N 4.381 123.977 119.800 -0.340 0.000 2.478 142 Q HA -0.237 4.103 4.340 -0.000 0.000 0.286 142 Q C 1.165 177.094 176.000 -0.117 0.000 1.299 142 Q CA 1.520 57.148 55.803 -0.292 0.000 0.826 142 Q CB -1.512 26.954 28.738 -0.452 0.000 1.199 142 Q HN 1.706 nan 8.270 nan 0.000 0.451 143 G N -0.548 108.220 108.800 -0.052 0.000 2.498 143 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.229 143 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.229 143 G C 0.277 175.187 174.900 0.016 0.000 1.156 143 G CA 0.431 45.522 45.100 -0.014 0.000 0.680 143 G HN 0.267 nan 8.290 nan 0.000 0.512 144 K N 1.481 121.897 120.400 0.028 0.000 2.276 144 K HA 0.475 4.795 4.320 -0.000 0.000 0.259 144 K C 0.479 177.136 176.600 0.095 0.000 1.001 144 K CA 0.227 56.550 56.287 0.060 0.000 0.927 144 K CB 0.611 33.157 32.500 0.076 0.000 0.969 144 K HN 0.283 nan 8.250 nan 0.000 0.490 145 S N 0.510 116.264 115.700 0.090 0.000 2.592 145 S HA 0.210 4.680 4.470 -0.000 0.000 0.271 145 S C 0.093 174.776 174.600 0.138 0.000 1.326 145 S CA -0.493 57.772 58.200 0.109 0.000 1.024 145 S CB 1.453 64.708 63.200 0.092 0.000 0.921 145 S HN 0.607 nan 8.310 nan 0.000 0.527 146 S N 0.001 115.797 115.700 0.159 0.000 3.287 146 S HA 0.853 5.323 4.470 -0.000 0.000 0.324 146 S C -2.091 172.666 174.600 0.261 0.000 1.205 146 S CA -0.517 57.784 58.200 0.168 0.000 1.020 146 S CB 0.670 63.942 63.200 0.119 0.000 1.398 146 S HN 0.576 nan 8.310 nan 0.000 0.679 147 F N 0.242 120.179 119.950 -0.022 0.000 2.793 147 F HA 0.462 4.989 4.527 -0.000 0.000 0.316 147 F C -1.874 173.883 175.800 -0.072 0.000 1.147 147 F CA -1.289 56.678 58.000 -0.056 0.000 0.930 147 F CB 0.279 39.345 39.000 0.110 0.000 1.277 147 F HN 0.611 nan 8.300 nan 0.000 0.443 148 F N 4.168 123.625 119.950 -0.823 0.000 2.537 148 F HA 0.011 4.538 4.527 -0.000 0.000 0.402 148 F C 1.498 177.156 175.800 -0.235 0.000 1.005 148 F CA 0.624 58.286 58.000 -0.564 0.000 1.203 148 F CB 0.353 38.892 39.000 -0.767 0.000 0.955 148 F HN 0.415 nan 8.300 nan 0.000 0.547 149 R N 1.468 122.012 120.500 0.074 0.000 2.246 149 R HA -0.010 4.330 4.340 -0.000 0.000 0.199 149 R C 1.390 177.796 176.300 0.176 0.000 0.984 149 R CA 0.453 56.614 56.100 0.101 0.000 1.015 149 R CB -0.058 30.273 30.300 0.050 0.000 0.930 149 R HN 0.544 nan 8.270 nan 0.000 0.475 150 N N 0.020 118.811 118.700 0.151 0.000 2.409 150 N HA -0.039 4.701 4.740 -0.000 0.000 0.174 150 N C 0.839 176.404 175.510 0.092 0.000 1.037 150 N CA 0.630 53.799 53.050 0.198 0.000 0.898 150 N CB 0.201 38.747 38.487 0.099 0.000 1.010 150 N HN 0.061 nan 8.380 nan 0.000 0.445 151 V N -0.915 119.038 119.914 0.064 0.000 3.369 151 V HA 0.663 4.783 4.120 -0.000 0.000 0.309 151 V C 0.292 176.483 176.094 0.161 0.000 1.069 151 V CA -0.863 61.488 62.300 0.085 0.000 1.042 151 V CB 1.641 33.543 31.823 0.132 0.000 1.192 151 V HN -0.105 nan 8.190 nan 0.000 0.447 152 V N 0.957 120.955 119.914 0.140 0.000 2.733 152 V HA 0.516 4.636 4.120 -0.000 0.000 0.306 152 V C -1.528 174.634 176.094 0.114 0.000 1.084 152 V CA -0.569 61.828 62.300 0.162 0.000 0.905 152 V CB 1.690 33.532 31.823 0.031 0.000 1.010 152 V HN 1.163 nan 8.190 nan 0.000 0.424 153 W N 7.391 128.636 121.300 -0.093 0.000 2.387 153 W HA 0.598 5.258 4.660 0.000 0.000 0.310 153 W C -0.730 175.607 176.519 -0.304 0.000 1.181 153 W CA -1.389 55.779 57.345 -0.294 0.000 1.333 153 W CB 0.713 29.757 29.460 -0.693 0.000 1.286 153 W HN 0.670 nan 8.180 nan 0.000 0.455 154 L N 7.505 128.739 121.223 0.018 0.000 2.350 154 L HA 0.497 4.837 4.340 -0.000 0.000 0.275 154 L C 0.181 177.018 176.870 -0.055 0.000 1.099 154 L CA -0.603 54.094 54.840 -0.239 0.000 0.808 154 L CB 0.994 42.711 42.059 -0.571 0.000 1.149 154 L HN 0.212 nan 8.230 nan 0.000 0.442 155 I N 1.852 122.324 120.570 -0.164 0.000 2.894 155 I HA 0.221 4.391 4.170 -0.000 0.000 0.302 155 I C -0.550 175.524 176.117 -0.072 0.000 1.188 155 I CA -0.990 60.241 61.300 -0.115 0.000 1.014 155 I CB 2.665 40.458 38.000 -0.345 0.000 1.242 155 I HN 0.581 nan 8.210 nan 0.000 0.430 156 K N 3.463 123.884 120.400 0.035 0.000 2.469 156 K HA 0.131 4.451 4.320 -0.000 0.000 0.274 156 K C -0.732 175.837 176.600 -0.052 0.000 0.983 156 K CA -0.152 56.162 56.287 0.046 0.000 0.974 156 K CB 0.797 33.367 32.500 0.117 0.000 0.913 156 K HN 0.428 nan 8.250 nan 0.000 0.493 157 K N 2.612 122.968 120.400 -0.073 0.000 2.292 157 K HA 0.108 4.428 4.320 -0.000 0.000 0.257 157 K C -0.060 176.501 176.600 -0.066 0.000 0.940 157 K CA -0.394 55.838 56.287 -0.090 0.000 0.811 157 K CB 1.040 33.456 32.500 -0.139 0.000 1.120 157 K HN 0.908 nan 8.250 nan 0.000 0.428 158 N N 1.759 120.427 118.700 -0.055 0.000 2.635 158 N HA -0.288 4.452 4.740 -0.000 0.000 0.174 158 N C -0.868 174.625 175.510 -0.029 0.000 0.435 158 N CA 2.258 55.285 53.050 -0.040 0.000 1.657 158 N CB -1.290 37.176 38.487 -0.036 0.000 1.371 158 N HN 0.470 nan 8.380 nan 0.000 0.396 159 S N -0.466 115.224 115.700 -0.017 0.000 2.606 159 S HA 0.503 4.973 4.470 -0.000 0.000 0.156 159 S C -1.669 172.946 174.600 0.025 0.000 1.308 159 S CA 0.367 58.568 58.200 0.002 0.000 1.228 159 S CB -0.373 62.827 63.200 0.000 0.000 1.568 159 S HN 0.766 nan 8.310 nan 0.000 0.397 160 T N -0.246 114.329 114.554 0.035 0.000 3.291 160 T HA 0.344 4.694 4.350 -0.000 0.000 0.344 160 T C -1.332 173.434 174.700 0.110 0.000 1.293 160 T CA -0.475 61.663 62.100 0.064 0.000 1.108 160 T CB 0.812 69.688 68.868 0.014 0.000 1.231 160 T HN 0.212 nan 8.240 nan 0.000 0.474 161 Y N 4.350 124.706 120.300 0.093 0.000 2.944 161 Y HA 0.388 4.938 4.550 -0.000 0.000 0.335 161 Y C -2.256 173.764 175.900 0.200 0.000 1.075 161 Y CA -2.224 55.996 58.100 0.200 0.000 1.240 161 Y CB 1.075 39.655 38.460 0.200 0.000 1.167 161 Y HN 0.456 nan 8.280 nan 0.000 0.555 162 P HA 0.029 nan 4.420 nan 0.000 0.271 162 P C -0.276 177.258 177.300 0.390 0.000 1.216 162 P CA -0.053 63.184 63.100 0.227 0.000 0.776 162 P CB 1.022 32.752 31.700 0.051 0.000 0.881 163 T N 3.879 118.598 114.554 0.276 0.000 2.866 163 T HA 0.066 4.415 4.350 -0.000 0.000 0.293 163 T C 0.913 175.765 174.700 0.254 0.000 1.005 163 T CA 0.430 62.672 62.100 0.238 0.000 1.162 163 T CB -0.466 68.503 68.868 0.169 0.000 0.968 163 T HN 0.205 nan 8.240 nan 0.000 0.530 164 I N 3.047 123.758 120.570 0.235 0.000 2.662 164 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 164 I C 0.664 176.893 176.117 0.187 0.000 1.046 164 I CA -0.226 61.234 61.300 0.268 0.000 1.361 164 I CB 0.884 39.074 38.000 0.316 0.000 1.429 164 I HN 0.449 nan 8.210 nan 0.000 0.558 165 K N 4.548 125.066 120.400 0.198 0.000 2.987 165 K HA 0.319 4.639 4.320 -0.000 0.000 0.224 165 K C -1.236 175.443 176.600 0.132 0.000 1.209 165 K CA -0.421 55.947 56.287 0.134 0.000 0.971 165 K CB 0.330 32.890 32.500 0.100 0.000 1.252 165 K HN 0.372 nan 8.250 nan 0.000 0.580 166 R N 0.341 120.956 120.500 0.193 0.000 2.873 166 R HA 0.680 5.020 4.340 -0.000 0.000 0.264 166 R C -0.655 175.779 176.300 0.222 0.000 1.026 166 R CA -1.007 55.203 56.100 0.184 0.000 1.002 166 R CB 2.092 32.516 30.300 0.205 0.000 1.174 166 R HN 0.345 nan 8.270 nan 0.000 0.488 167 S N -0.042 115.767 115.700 0.182 0.000 2.607 167 S HA 0.537 5.007 4.470 -0.000 0.000 0.273 167 S C -1.980 172.758 174.600 0.230 0.000 1.148 167 S CA -0.627 57.671 58.200 0.162 0.000 0.833 167 S CB 1.921 65.154 63.200 0.056 0.000 1.130 167 S HN 0.560 nan 8.310 nan 0.000 0.470 168 Y N 2.096 122.435 120.300 0.066 0.000 2.298 168 Y HA 0.479 5.029 4.550 -0.000 0.000 0.322 168 Y C -1.057 174.865 175.900 0.036 0.000 1.138 168 Y CA -0.601 57.535 58.100 0.061 0.000 1.127 168 Y CB 0.973 39.499 38.460 0.110 0.000 1.178 168 Y HN 0.676 nan 8.280 nan 0.000 0.428 169 N N 3.945 122.408 118.700 -0.396 0.000 2.419 169 N HA 0.120 4.860 4.740 -0.000 0.000 0.264 169 N C -0.706 174.546 175.510 -0.430 0.000 1.031 169 N CA -0.210 52.676 53.050 -0.274 0.000 0.951 169 N CB 0.674 39.048 38.487 -0.188 0.000 1.101 169 N HN 0.660 nan 8.380 nan 0.000 0.488 170 N N 2.093 120.739 118.700 -0.090 0.000 2.744 170 N HA -0.043 4.697 4.740 -0.000 0.000 0.290 170 N C 0.767 176.278 175.510 0.002 0.000 1.206 170 N CA 0.078 53.168 53.050 0.067 0.000 1.119 170 N CB -0.129 38.477 38.487 0.198 0.000 1.449 170 N HN 0.626 nan 8.380 nan 0.000 0.514 171 T N -1.211 113.295 114.554 -0.080 0.000 3.025 171 T HA -0.059 4.291 4.350 -0.000 0.000 0.270 171 T C 0.789 175.498 174.700 0.016 0.000 1.126 171 T CA 0.376 62.450 62.100 -0.043 0.000 1.105 171 T CB -0.261 68.563 68.868 -0.073 0.000 0.884 171 T HN 0.277 nan 8.240 nan 0.000 0.522 172 N N 1.844 120.580 118.700 0.060 0.000 2.326 172 N HA 0.101 4.840 4.740 -0.000 0.000 0.239 172 N C 0.739 176.289 175.510 0.066 0.000 1.301 172 N CA -0.101 52.995 53.050 0.076 0.000 0.909 172 N CB 0.471 39.026 38.487 0.113 0.000 1.156 172 N HN 0.482 nan 8.380 nan 0.000 0.462 173 Q N 0.025 119.862 119.800 0.062 0.000 2.247 173 Q HA 0.120 4.460 4.340 -0.000 0.000 0.204 173 Q C -0.610 175.430 176.000 0.066 0.000 0.872 173 Q CA 0.211 56.047 55.803 0.056 0.000 0.951 173 Q CB 0.436 29.201 28.738 0.044 0.000 1.099 173 Q HN 0.456 nan 8.270 nan 0.000 0.501 174 E N 0.795 121.045 120.200 0.083 0.000 2.191 174 E HA 0.159 4.509 4.350 -0.000 0.000 0.274 174 E C -0.959 175.710 176.600 0.116 0.000 0.948 174 E CA -0.563 55.894 56.400 0.095 0.000 0.802 174 E CB 1.084 30.845 29.700 0.102 0.000 1.137 174 E HN -0.035 nan 8.360 nan 0.000 0.397 175 D N 0.787 121.259 120.400 0.120 0.000 2.390 175 D HA 0.126 4.766 4.640 -0.000 0.000 0.236 175 D C -0.748 175.655 176.300 0.172 0.000 1.189 175 D CA 0.265 54.352 54.000 0.145 0.000 0.887 175 D CB 0.467 41.356 40.800 0.148 0.000 1.198 175 D HN 0.075 nan 8.370 nan 0.000 0.444 176 L N 2.196 123.532 121.223 0.189 0.000 2.504 176 L HA 0.273 4.613 4.340 -0.000 0.000 0.265 176 L C -1.505 175.494 176.870 0.214 0.000 0.975 176 L CA -0.693 54.262 54.840 0.192 0.000 0.864 176 L CB 1.551 43.721 42.059 0.185 0.000 1.212 176 L HN 0.222 nan 8.230 nan 0.000 0.416 177 L N 5.775 127.126 121.223 0.213 0.000 2.315 177 L HA 0.571 4.911 4.340 -0.000 0.000 0.283 177 L C -0.670 176.338 176.870 0.231 0.000 1.089 177 L CA 0.339 55.319 54.840 0.234 0.000 0.833 177 L CB 1.174 43.315 42.059 0.136 0.000 1.170 177 L HN 0.477 nan 8.230 nan 0.000 0.442 178 V N 6.714 126.819 119.914 0.319 0.000 2.881 178 V HA 0.643 4.763 4.120 -0.000 0.000 0.316 178 V C -0.502 175.841 176.094 0.414 0.000 1.070 178 V CA -0.701 61.806 62.300 0.346 0.000 0.976 178 V CB 1.978 34.054 31.823 0.422 0.000 1.038 178 V HN 0.753 nan 8.190 nan 0.000 0.446 179 L N 4.760 126.201 121.223 0.363 0.000 2.393 179 L HA 0.770 5.110 4.340 -0.000 0.000 0.260 179 L C -1.058 176.070 176.870 0.430 0.000 1.002 179 L CA -0.461 54.516 54.840 0.229 0.000 0.818 179 L CB 2.124 44.206 42.059 0.037 0.000 1.369 179 L HN 0.951 nan 8.230 nan 0.000 0.412 180 W N 0.831 122.288 121.300 0.261 0.000 2.874 180 W HA 0.881 5.541 4.660 -0.000 0.000 0.403 180 W C -0.935 175.754 176.519 0.283 0.000 1.144 180 W CA -0.910 56.586 57.345 0.252 0.000 1.175 180 W CB 1.080 30.768 29.460 0.379 0.000 1.483 180 W HN 0.648 nan 8.180 nan 0.000 0.591 181 G N 0.417 109.495 108.800 0.464 0.000 2.677 181 G HA2 0.598 4.558 3.960 -0.000 0.000 0.291 181 G HA3 0.598 4.558 3.960 -0.000 0.000 0.291 181 G C -2.505 172.482 174.900 0.145 0.000 1.435 181 G CA -1.057 44.102 45.100 0.097 0.000 0.826 181 G HN 1.000 nan 8.290 nan 0.000 0.491 182 I N 0.204 120.775 120.570 0.002 0.000 2.530 182 I HA 0.519 4.689 4.170 -0.000 0.000 0.297 182 I C -0.801 175.243 176.117 -0.121 0.000 1.011 182 I CA -1.016 60.255 61.300 -0.048 0.000 1.107 182 I CB 2.004 39.978 38.000 -0.045 0.000 1.285 182 I HN 0.654 nan 8.210 nan 0.000 0.436 183 H N 6.741 125.663 119.070 -0.246 0.000 2.457 183 H HA 0.371 4.927 4.556 -0.000 0.000 0.335 183 H C -1.225 174.018 175.328 -0.141 0.000 1.115 183 H CA -0.684 55.262 56.048 -0.171 0.000 1.219 183 H CB 1.098 30.802 29.762 -0.098 0.000 1.471 183 H HN 0.606 nan 8.280 nan 0.000 0.491 184 H N 6.545 125.325 119.070 -0.485 0.000 2.690 184 H HA 0.196 4.751 4.556 -0.000 0.000 0.280 184 H C -2.367 172.672 175.328 -0.483 0.000 1.138 184 H CA -1.651 54.196 56.048 -0.334 0.000 1.241 184 H CB 1.420 31.115 29.762 -0.111 0.000 1.394 184 H HN 0.513 nan 8.280 nan 0.000 0.489 185 P HA 0.040 nan 4.420 nan 0.000 0.281 185 P C 0.792 178.121 177.300 0.049 0.000 1.249 185 P CA -0.429 62.607 63.100 -0.106 0.000 0.810 185 P CB 1.603 33.355 31.700 0.087 0.000 1.008 186 N N 1.112 119.881 118.700 0.116 0.000 2.205 186 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 186 N C -0.068 175.486 175.510 0.072 0.000 1.015 186 N CA 1.623 54.732 53.050 0.097 0.000 0.862 186 N CB -0.026 38.526 38.487 0.108 0.000 0.986 186 N HN 0.606 nan 8.380 nan 0.000 0.429 187 D N -3.911 116.533 120.400 0.073 0.000 2.713 187 D HA 0.380 5.020 4.640 -0.000 0.000 0.306 187 D C 0.035 176.369 176.300 0.058 0.000 1.299 187 D CA -0.247 53.787 54.000 0.057 0.000 0.823 187 D CB 0.319 41.148 40.800 0.048 0.000 1.353 187 D HN -0.053 nan 8.370 nan 0.000 0.447 188 A N -0.144 122.704 122.820 0.046 0.000 2.019 188 A HA 0.202 4.522 4.320 -0.000 0.000 0.219 188 A C 2.098 179.707 177.584 0.042 0.000 1.164 188 A CA 2.147 54.211 52.037 0.044 0.000 0.644 188 A CB -1.248 17.772 19.000 0.034 0.000 0.805 188 A HN 0.726 nan 8.150 nan 0.000 0.449 189 A N -0.035 122.807 122.820 0.036 0.000 1.898 189 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 189 A C 1.935 179.532 177.584 0.021 0.000 1.181 189 A CA 1.519 53.572 52.037 0.025 0.000 0.620 189 A CB -0.453 18.560 19.000 0.022 0.000 0.819 189 A HN 0.620 nan 8.150 nan 0.000 0.442 190 E N -0.748 119.475 120.200 0.039 0.000 2.031 190 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 190 E C 2.264 178.872 176.600 0.013 0.000 0.994 190 E CA 1.285 57.706 56.400 0.035 0.000 0.800 190 E CB -0.228 29.536 29.700 0.107 0.000 0.752 190 E HN 0.740 nan 8.360 nan 0.000 0.447 191 Q N 0.290 120.142 119.800 0.087 0.000 2.170 191 Q HA -0.142 4.198 4.340 -0.000 0.000 0.203 191 Q C 1.889 177.955 176.000 0.110 0.000 0.976 191 Q CA 1.517 57.425 55.803 0.175 0.000 0.858 191 Q CB 0.105 28.950 28.738 0.179 0.000 0.907 191 Q HN 0.221 nan 8.270 nan 0.000 0.433 192 T N 0.561 115.145 114.554 0.050 0.000 2.770 192 T HA -0.118 4.232 4.350 -0.000 0.000 0.263 192 T C 1.677 176.370 174.700 -0.011 0.000 1.039 192 T CA 1.328 63.447 62.100 0.032 0.000 1.142 192 T CB -0.109 68.773 68.868 0.023 0.000 0.868 192 T HN 0.287 nan 8.240 nan 0.000 0.435 193 K N 0.751 121.122 120.400 -0.048 0.000 2.057 193 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 193 K C 2.031 178.529 176.600 -0.170 0.000 1.049 193 K CA 1.174 57.408 56.287 -0.088 0.000 0.931 193 K CB -0.150 32.301 32.500 -0.082 0.000 0.714 193 K HN 0.307 nan 8.250 nan 0.000 0.440 194 L N -1.214 119.826 121.223 -0.306 0.000 2.253 194 L HA 0.018 4.358 4.340 -0.000 0.000 0.205 194 L C 1.411 177.956 176.870 -0.540 0.000 1.078 194 L CA 0.510 54.990 54.840 -0.599 0.000 0.805 194 L CB 0.019 41.474 42.059 -1.006 0.000 0.963 194 L HN 0.157 nan 8.230 nan 0.000 0.459 195 Y N -2.272 118.066 120.300 0.063 0.000 2.423 195 Y HA 0.165 4.715 4.550 -0.000 0.000 0.257 195 Y C 1.768 177.728 175.900 0.100 0.000 1.087 195 Y CA 0.016 58.176 58.100 0.100 0.000 1.258 195 Y CB 0.665 39.052 38.460 -0.122 0.000 1.237 195 Y HN 0.015 nan 8.280 nan 0.000 0.517 196 Q N 0.052 119.953 119.800 0.167 0.000 5.901 196 Q HA -0.197 4.143 4.340 -0.000 0.000 0.292 196 Q C -0.897 175.161 176.000 0.097 0.000 2.141 196 Q CA 1.615 57.489 55.803 0.118 0.000 0.410 196 Q CB -1.528 27.297 28.738 0.145 0.000 0.178 196 Q HN 0.400 nan 8.270 nan 0.000 0.696 197 N N 2.376 121.134 118.700 0.096 0.000 2.479 197 N HA 0.154 4.894 4.740 -0.000 0.000 0.257 197 N C -1.857 173.680 175.510 0.046 0.000 1.232 197 N CA -0.161 52.926 53.050 0.061 0.000 0.920 197 N CB 0.303 38.817 38.487 0.045 0.000 1.105 197 N HN 0.378 nan 8.380 nan 0.000 0.444 198 P HA -0.067 nan 4.420 nan 0.000 0.215 198 P C 0.045 177.356 177.300 0.017 0.000 1.157 198 P CA 1.447 64.565 63.100 0.029 0.000 0.859 198 P CB 0.029 31.743 31.700 0.024 0.000 0.786 199 T N -1.752 112.810 114.554 0.013 0.000 2.807 199 T HA 0.593 4.943 4.350 -0.000 0.000 0.279 199 T C -0.054 174.654 174.700 0.013 0.000 0.993 199 T CA -0.554 61.550 62.100 0.006 0.000 0.970 199 T CB 1.698 70.569 68.868 0.006 0.000 0.950 199 T HN 0.180 nan 8.240 nan 0.000 0.441 200 T N 0.017 114.565 114.554 -0.010 0.000 2.864 200 T HA 0.837 5.186 4.350 -0.000 0.000 0.289 200 T C -1.083 173.653 174.700 0.059 0.000 1.082 200 T CA -0.991 61.089 62.100 -0.034 0.000 1.009 200 T CB 1.599 70.321 68.868 -0.243 0.000 1.234 200 T HN 1.057 nan 8.240 nan 0.000 0.526 201 Y N -1.580 118.598 120.300 -0.204 0.000 2.725 201 Y HA 0.830 5.380 4.550 -0.000 0.000 0.333 201 Y C -2.097 173.660 175.900 -0.239 0.000 1.242 201 Y CA -1.740 56.244 58.100 -0.194 0.000 1.059 201 Y CB 1.072 39.442 38.460 -0.149 0.000 1.306 201 Y HN 0.769 nan 8.280 nan 0.000 0.454 202 I N 1.082 121.521 120.570 -0.219 0.000 2.865 202 I HA 0.545 4.715 4.170 -0.000 0.000 0.302 202 I C -1.049 174.960 176.117 -0.181 0.000 1.140 202 I CA -1.009 60.053 61.300 -0.397 0.000 1.021 202 I CB 2.486 40.239 38.000 -0.413 0.000 1.233 202 I HN 0.656 nan 8.210 nan 0.000 0.427 203 S N 3.470 119.014 115.700 -0.261 0.000 2.673 203 S HA 0.388 4.858 4.470 -0.000 0.000 0.256 203 S C -0.711 173.691 174.600 -0.331 0.000 1.141 203 S CA -0.559 57.534 58.200 -0.178 0.000 1.109 203 S CB 1.202 64.397 63.200 -0.009 0.000 1.101 203 S HN 0.419 nan 8.310 nan 0.000 0.471 204 V N 1.658 121.305 119.914 -0.446 0.000 2.644 204 V HA 1.048 5.168 4.120 -0.000 0.000 0.295 204 V C 0.348 176.182 176.094 -0.434 0.000 1.053 204 V CA -0.269 61.618 62.300 -0.688 0.000 0.987 204 V CB 1.280 32.458 31.823 -1.074 0.000 1.006 204 V HN 0.830 nan 8.190 nan 0.000 0.472 205 G N 2.457 110.993 108.800 -0.440 0.000 2.711 205 G HA2 0.654 4.614 3.960 -0.000 0.000 0.288 205 G HA3 0.654 4.614 3.960 -0.000 0.000 0.288 205 G C -0.606 174.157 174.900 -0.229 0.000 1.451 205 G CA 0.133 45.078 45.100 -0.258 0.000 1.186 205 G HN 1.383 nan 8.290 nan 0.000 0.560 206 T N -1.812 112.653 114.554 -0.149 0.000 2.724 206 T HA 0.618 4.968 4.350 -0.000 0.000 0.274 206 T C 1.834 176.500 174.700 -0.057 0.000 0.984 206 T CA 0.508 62.552 62.100 -0.093 0.000 1.024 206 T CB 1.169 70.003 68.868 -0.057 0.000 1.320 206 T HN 1.050 nan 8.240 nan 0.000 0.555 207 S N -0.223 115.458 115.700 -0.030 0.000 2.474 207 S HA 0.015 4.485 4.470 -0.000 0.000 0.235 207 S C 1.322 175.913 174.600 -0.015 0.000 0.997 207 S CA 1.095 59.283 58.200 -0.020 0.000 0.949 207 S CB -1.051 62.145 63.200 -0.007 0.000 0.766 207 S HN 1.287 nan 8.310 nan 0.000 0.517 208 T N -1.150 113.397 114.554 -0.011 0.000 3.571 208 T HA 0.634 4.984 4.350 -0.000 0.000 0.292 208 T C -0.685 174.008 174.700 -0.012 0.000 0.994 208 T CA -0.645 61.451 62.100 -0.006 0.000 0.996 208 T CB 0.081 68.954 68.868 0.009 0.000 1.185 208 T HN 0.268 nan 8.240 nan 0.000 0.482 209 L N 1.110 122.316 121.223 -0.028 0.000 2.614 209 L HA 0.702 5.042 4.340 -0.000 0.000 0.264 209 L C -1.524 175.310 176.870 -0.060 0.000 0.940 209 L CA -0.365 54.454 54.840 -0.034 0.000 0.903 209 L CB 2.325 44.367 42.059 -0.028 0.000 1.306 209 L HN 0.152 nan 8.230 nan 0.000 0.410 210 N N 3.067 121.735 118.700 -0.052 0.000 2.660 210 N HA 0.213 4.953 4.740 -0.000 0.000 0.316 210 N C -0.969 174.501 175.510 -0.066 0.000 1.774 210 N CA -0.236 52.776 53.050 -0.063 0.000 0.946 210 N CB 0.455 38.913 38.487 -0.048 0.000 1.322 210 N HN 0.746 nan 8.380 nan 0.000 0.492 211 Q N 1.070 120.821 119.800 -0.082 0.000 2.286 211 Q HA 0.288 4.628 4.340 -0.000 0.000 0.257 211 Q C -0.681 175.259 176.000 -0.100 0.000 0.941 211 Q CA -0.467 55.288 55.803 -0.079 0.000 0.912 211 Q CB 0.836 29.540 28.738 -0.056 0.000 1.192 211 Q HN 0.250 nan 8.270 nan 0.000 0.410 212 R N 4.026 124.478 120.500 -0.080 0.000 2.561 212 R HA 0.550 4.890 4.340 -0.000 0.000 0.297 212 R C -1.911 174.347 176.300 -0.070 0.000 0.969 212 R CA -0.351 55.711 56.100 -0.064 0.000 0.879 212 R CB 1.117 31.384 30.300 -0.055 0.000 1.178 212 R HN 0.659 nan 8.270 nan 0.000 0.445 213 L N 4.765 125.945 121.223 -0.071 0.000 2.385 213 L HA 0.651 4.991 4.340 -0.000 0.000 0.273 213 L C -1.151 175.683 176.870 -0.062 0.000 0.990 213 L CA -1.154 53.627 54.840 -0.098 0.000 0.821 213 L CB 2.390 44.338 42.059 -0.186 0.000 1.279 213 L HN 0.423 nan 8.230 nan 0.000 0.412 214 V N 3.242 123.126 119.914 -0.050 0.000 2.588 214 V HA 0.532 4.651 4.120 -0.000 0.000 0.304 214 V C -2.148 173.895 176.094 -0.085 0.000 1.042 214 V CA -1.452 60.817 62.300 -0.052 0.000 0.877 214 V CB 1.793 33.603 31.823 -0.021 0.000 0.996 214 V HN 0.592 nan 8.190 nan 0.000 0.425 215 P HA 0.558 nan 4.420 nan 0.000 0.279 215 P C -1.027 176.216 177.300 -0.096 0.000 1.276 215 P CA -0.808 62.102 63.100 -0.317 0.000 0.801 215 P CB 0.969 32.428 31.700 -0.401 0.000 1.127 216 R N 0.422 120.953 120.500 0.053 0.000 2.500 216 R HA 0.514 4.854 4.340 -0.000 0.000 0.299 216 R C -0.481 175.935 176.300 0.194 0.000 1.038 216 R CA -0.529 55.698 56.100 0.212 0.000 0.903 216 R CB 1.091 31.567 30.300 0.293 0.000 1.177 216 R HN 0.444 nan 8.270 nan 0.000 0.455 217 I N 1.983 122.606 120.570 0.088 0.000 2.499 217 I HA 0.699 4.869 4.170 -0.000 0.000 0.296 217 I C 0.031 176.182 176.117 0.058 0.000 0.992 217 I CA -0.454 60.886 61.300 0.067 0.000 1.297 217 I CB 1.788 39.815 38.000 0.045 0.000 1.410 217 I HN 0.715 nan 8.210 nan 0.000 0.507 218 A N 2.933 125.784 122.820 0.052 0.000 2.319 218 A HA 0.291 4.611 4.320 -0.000 0.000 0.298 218 A C -0.569 177.038 177.584 0.039 0.000 1.003 218 A CA -0.664 51.397 52.037 0.039 0.000 0.901 218 A CB 0.238 19.258 19.000 0.033 0.000 1.042 218 A HN 0.544 nan 8.150 nan 0.000 0.352 219 T N 4.118 118.693 114.554 0.035 0.000 2.752 219 T HA 0.501 4.851 4.350 -0.000 0.000 0.295 219 T C 0.541 175.258 174.700 0.029 0.000 0.923 219 T CA 0.189 62.310 62.100 0.035 0.000 1.112 219 T CB -0.189 68.699 68.868 0.033 0.000 0.884 219 T HN 0.763 nan 8.240 nan 0.000 0.525 220 R N 1.342 121.861 120.500 0.030 0.000 2.930 220 R HA 0.654 4.994 4.340 -0.000 0.000 0.257 220 R C -0.471 175.842 176.300 0.023 0.000 1.107 220 R CA -0.985 55.129 56.100 0.023 0.000 0.999 220 R CB 0.710 31.021 30.300 0.019 0.000 1.209 220 R HN 0.405 nan 8.270 nan 0.000 0.486 221 S N 0.653 116.363 115.700 0.017 0.000 2.558 221 S HA 0.008 4.478 4.470 -0.000 0.000 0.287 221 S C -0.009 174.599 174.600 0.013 0.000 1.321 221 S CA -0.164 58.044 58.200 0.014 0.000 1.048 221 S CB 0.287 63.493 63.200 0.011 0.000 0.844 221 S HN 0.347 nan 8.310 nan 0.000 0.512 222 K N 0.968 121.373 120.400 0.008 0.000 2.237 222 K HA 0.488 4.808 4.320 -0.000 0.000 0.270 222 K C -1.031 175.564 176.600 -0.010 0.000 1.015 222 K CA -0.229 56.057 56.287 -0.001 0.000 0.949 222 K CB 0.603 33.102 32.500 -0.001 0.000 0.976 222 K HN 0.355 nan 8.250 nan 0.000 0.472 223 V N 3.540 123.437 119.914 -0.029 0.000 2.777 223 V HA 0.171 4.291 4.120 -0.000 0.000 0.306 223 V C -0.491 175.569 176.094 -0.058 0.000 1.112 223 V CA -1.200 61.083 62.300 -0.028 0.000 0.917 223 V CB 1.757 33.572 31.823 -0.013 0.000 1.018 223 V HN 0.994 nan 8.190 nan 0.000 0.426 224 N N 2.660 121.338 118.700 -0.037 0.000 2.727 224 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 224 N C 0.944 176.420 175.510 -0.056 0.000 1.048 224 N CA 1.113 54.138 53.050 -0.041 0.000 0.714 224 N CB -0.607 37.851 38.487 -0.048 0.000 0.959 224 N HN 1.801 nan 8.380 nan 0.000 0.544 225 G N -0.146 108.630 108.800 -0.040 0.000 2.350 225 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.298 225 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.298 225 G C -0.282 174.584 174.900 -0.055 0.000 1.037 225 G CA 0.956 46.037 45.100 -0.031 0.000 1.074 225 G HN 0.688 nan 8.290 nan 0.000 0.511 226 Q N -1.112 118.641 119.800 -0.078 0.000 2.430 226 Q HA 0.613 4.953 4.340 -0.000 0.000 0.253 226 Q C 0.485 176.443 176.000 -0.070 0.000 0.945 226 Q CA 0.012 55.740 55.803 -0.125 0.000 0.964 226 Q CB 0.968 29.485 28.738 -0.367 0.000 1.460 226 Q HN 0.153 nan 8.270 nan 0.000 0.428 227 S N 0.891 116.598 115.700 0.011 0.000 2.483 227 S HA 0.300 4.769 4.470 -0.000 0.000 0.221 227 S C 0.693 175.368 174.600 0.125 0.000 1.030 227 S CA 0.483 58.716 58.200 0.056 0.000 0.925 227 S CB 0.187 63.427 63.200 0.066 0.000 0.795 227 S HN 0.752 nan 8.310 nan 0.000 0.511 228 G N 1.588 110.532 108.800 0.239 0.000 2.667 228 G HA2 0.401 4.361 3.960 -0.000 0.000 0.250 228 G HA3 0.401 4.361 3.960 -0.000 0.000 0.250 228 G C -0.451 174.759 174.900 0.517 0.000 1.212 228 G CA -0.296 45.072 45.100 0.447 0.000 0.874 228 G HN 0.223 nan 8.290 nan 0.000 0.561 229 R N 0.154 120.969 120.500 0.526 0.000 2.548 229 R HA 0.254 4.594 4.340 -0.000 0.000 0.280 229 R C -0.773 175.731 176.300 0.340 0.000 1.061 229 R CA -0.918 55.445 56.100 0.439 0.000 0.915 229 R CB 1.852 32.242 30.300 0.150 0.000 1.210 229 R HN 0.387 nan 8.270 nan 0.000 0.442 230 M N 1.570 121.292 119.600 0.203 0.000 2.216 230 M HA 0.374 4.854 4.480 -0.000 0.000 0.356 230 M C 0.171 176.341 176.300 -0.216 0.000 1.205 230 M CA -0.090 55.102 55.300 -0.179 0.000 1.122 230 M CB 0.735 33.123 32.600 -0.352 0.000 1.571 230 M HN 0.473 nan 8.290 nan 0.000 0.464 231 E N 2.362 122.357 120.200 -0.342 0.000 2.218 231 E HA 0.546 4.896 4.350 -0.000 0.000 0.263 231 E C -1.786 174.521 176.600 -0.488 0.000 0.879 231 E CA -0.273 55.965 56.400 -0.271 0.000 0.762 231 E CB 1.354 31.083 29.700 0.048 0.000 1.166 231 E HN 0.425 nan 8.360 nan 0.000 0.415 232 F N 3.150 122.788 119.950 -0.520 0.000 2.483 232 F HA 0.605 5.132 4.527 -0.000 0.000 0.329 232 F C -0.229 174.987 175.800 -0.974 0.000 1.064 232 F CA -0.513 57.109 58.000 -0.630 0.000 0.986 232 F CB 0.958 39.377 39.000 -0.968 0.000 1.218 232 F HN 0.356 nan 8.300 nan 0.000 0.484 233 F N 0.095 119.720 119.950 -0.543 0.000 2.675 233 F HA 0.592 5.119 4.527 -0.000 0.000 0.324 233 F C -0.771 174.617 175.800 -0.687 0.000 1.106 233 F CA -1.394 56.264 58.000 -0.570 0.000 0.970 233 F CB 1.752 40.311 39.000 -0.734 0.000 1.385 233 F HN 0.505 nan 8.300 nan 0.000 0.489 234 W N -0.946 120.084 121.300 -0.449 0.000 3.003 234 W HA 0.767 5.427 4.660 -0.000 0.000 0.362 234 W C -1.798 174.734 176.519 0.021 0.000 1.213 234 W CA -1.195 55.987 57.345 -0.271 0.000 1.157 234 W CB 1.270 30.758 29.460 0.048 0.000 1.493 234 W HN 0.643 nan 8.180 nan 0.000 0.589 235 T N 0.803 115.621 114.554 0.439 0.000 3.168 235 T HA 0.351 4.700 4.350 -0.000 0.000 0.373 235 T C -1.447 173.500 174.700 0.412 0.000 1.681 235 T CA -0.602 61.683 62.100 0.309 0.000 1.135 235 T CB 0.787 69.848 68.868 0.321 0.000 1.477 235 T HN 0.402 nan 8.240 nan 0.000 0.480 236 I N 3.998 124.777 120.570 0.349 0.000 2.441 236 I HA 0.406 4.576 4.170 -0.000 0.000 0.287 236 I C -0.269 175.981 176.117 0.222 0.000 1.049 236 I CA -0.681 60.800 61.300 0.303 0.000 1.381 236 I CB 1.057 39.228 38.000 0.285 0.000 1.409 236 I HN 0.370 nan 8.210 nan 0.000 0.523 237 L N 8.009 129.360 121.223 0.212 0.000 2.280 237 L HA 0.391 4.731 4.340 -0.000 0.000 0.287 237 L C -0.122 176.839 176.870 0.153 0.000 1.023 237 L CA -0.474 54.471 54.840 0.174 0.000 0.819 237 L CB 0.517 42.695 42.059 0.198 0.000 1.212 237 L HN 0.364 nan 8.230 nan 0.000 0.420 238 K N 5.362 125.833 120.400 0.119 0.000 2.319 238 K HA 0.273 4.593 4.320 -0.000 0.000 0.265 238 K C -2.354 174.301 176.600 0.092 0.000 1.000 238 K CA -1.773 54.573 56.287 0.099 0.000 0.943 238 K CB -0.017 32.528 32.500 0.075 0.000 0.950 238 K HN 0.394 nan 8.250 nan 0.000 0.485 239 P HA -0.110 nan 4.420 nan 0.000 0.261 239 P C -0.319 177.008 177.300 0.045 0.000 1.173 239 P CA 0.736 63.876 63.100 0.065 0.000 0.760 239 P CB 0.145 31.879 31.700 0.056 0.000 0.783 240 N N -0.577 118.142 118.700 0.031 0.000 2.776 240 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 240 N C -0.454 175.061 175.510 0.007 0.000 1.111 240 N CA 0.909 53.964 53.050 0.008 0.000 0.711 240 N CB -1.031 37.459 38.487 0.005 0.000 1.065 240 N HN 0.522 nan 8.380 nan 0.000 0.556 241 D N 0.016 120.430 120.400 0.023 0.000 2.481 241 D HA 0.646 5.286 4.640 -0.000 0.000 0.244 241 D C -0.593 175.720 176.300 0.021 0.000 1.057 241 D CA -0.278 53.735 54.000 0.021 0.000 0.848 241 D CB 1.513 42.336 40.800 0.038 0.000 1.388 241 D HN 0.278 nan 8.370 nan 0.000 0.475 242 A N 3.126 125.944 122.820 -0.003 0.000 2.354 242 A HA 0.555 4.875 4.320 -0.000 0.000 0.269 242 A C -0.283 177.287 177.584 -0.023 0.000 1.109 242 A CA -0.484 51.546 52.037 -0.010 0.000 0.800 242 A CB 0.251 19.230 19.000 -0.034 0.000 1.045 242 A HN 0.654 nan 8.150 nan 0.000 0.489 243 I N 2.280 122.838 120.570 -0.019 0.000 2.406 243 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 243 I C -1.141 174.809 176.117 -0.278 0.000 0.999 243 I CA -0.614 60.574 61.300 -0.187 0.000 1.124 243 I CB 1.253 39.138 38.000 -0.192 0.000 1.289 243 I HN 0.673 nan 8.210 nan 0.000 0.441 244 N N 7.841 126.283 118.700 -0.430 0.000 2.442 244 N HA 0.362 5.102 4.740 -0.000 0.000 0.274 244 N C -1.540 173.663 175.510 -0.512 0.000 1.002 244 N CA -0.367 52.495 53.050 -0.314 0.000 0.910 244 N CB 1.494 39.885 38.487 -0.161 0.000 1.244 244 N HN 0.307 nan 8.380 nan 0.000 0.492 245 F N 0.691 120.562 119.950 -0.131 0.000 2.404 245 F HA 0.371 4.898 4.527 -0.000 0.000 0.339 245 F C 0.922 176.605 175.800 -0.196 0.000 1.105 245 F CA -0.630 57.218 58.000 -0.253 0.000 1.087 245 F CB 1.541 40.439 39.000 -0.170 0.000 1.143 245 F HN 0.341 nan 8.300 nan 0.000 0.491 246 E N 1.438 121.555 120.200 -0.139 0.000 2.293 246 E HA 0.634 4.984 4.350 -0.000 0.000 0.270 246 E C -1.573 174.778 176.600 -0.415 0.000 0.879 246 E CA -0.535 55.786 56.400 -0.132 0.000 0.756 246 E CB 2.065 31.763 29.700 -0.003 0.000 1.208 246 E HN 0.598 nan 8.360 nan 0.000 0.428 247 S N 2.195 117.645 115.700 -0.416 0.000 2.552 247 S HA 0.294 4.764 4.470 -0.000 0.000 0.272 247 S C -1.490 172.883 174.600 -0.378 0.000 1.150 247 S CA -0.691 57.110 58.200 -0.665 0.000 0.849 247 S CB 0.888 63.744 63.200 -0.573 0.000 1.113 247 S HN 0.662 nan 8.310 nan 0.000 0.458 248 N N 1.508 119.885 118.700 -0.538 0.000 2.433 248 N HA 0.466 5.206 4.740 -0.000 0.000 0.270 248 N C -0.088 174.983 175.510 -0.732 0.000 1.354 248 N CA 0.220 53.119 53.050 -0.251 0.000 0.889 248 N CB 0.787 39.249 38.487 -0.040 0.000 1.285 248 N HN 1.009 nan 8.380 nan 0.000 0.503 249 G N 0.102 108.206 108.800 -1.159 0.000 2.358 249 G HA2 0.251 4.211 3.960 -0.000 0.000 0.303 249 G HA3 0.251 4.211 3.960 -0.000 0.000 0.303 249 G C -0.698 173.606 174.900 -0.992 0.000 1.537 249 G CA -0.429 43.831 45.100 -1.399 0.000 0.928 249 G HN 0.091 nan 8.290 nan 0.000 0.656 250 N N -2.008 115.827 118.700 -1.441 0.000 2.815 250 N HA -0.213 4.527 4.740 -0.000 0.000 0.247 250 N C 0.176 175.561 175.510 -0.209 0.000 1.030 250 N CA 1.477 53.971 53.050 -0.928 0.000 0.881 250 N CB -0.947 37.124 38.487 -0.694 0.000 1.134 250 N HN 0.860 nan 8.380 nan 0.000 0.582 251 F N 2.464 122.245 119.950 -0.283 0.000 2.487 251 F HA 0.331 4.858 4.527 -0.000 0.000 0.364 251 F C 0.427 176.197 175.800 -0.050 0.000 1.126 251 F CA -1.444 56.470 58.000 -0.143 0.000 1.135 251 F CB -0.276 38.634 39.000 -0.150 0.000 1.127 251 F HN 0.018 nan 8.300 nan 0.000 0.559 252 I N 6.733 127.351 120.570 0.079 0.000 2.347 252 I HA 0.178 4.348 4.170 -0.000 0.000 0.294 252 I C 0.553 176.498 176.117 -0.288 0.000 1.090 252 I CA -0.187 61.059 61.300 -0.091 0.000 1.314 252 I CB 0.100 38.051 38.000 -0.081 0.000 1.423 252 I HN 0.665 nan 8.210 nan 0.000 0.503 253 A N 9.967 132.383 122.820 -0.673 0.000 2.286 253 A HA 0.692 5.012 4.320 -0.000 0.000 0.286 253 A C -2.422 174.977 177.584 -0.308 0.000 1.097 253 A CA -1.440 50.032 52.037 -0.943 0.000 0.821 253 A CB 0.195 18.586 19.000 -1.016 0.000 1.076 253 A HN 0.406 nan 8.150 nan 0.000 0.490 254 P HA 0.223 nan 4.420 nan 0.000 0.284 254 P C -0.107 177.123 177.300 -0.117 0.000 1.253 254 P CA -0.030 63.018 63.100 -0.086 0.000 0.800 254 P CB 1.797 33.483 31.700 -0.024 0.000 0.961 255 E N 1.765 121.877 120.200 -0.147 0.000 2.175 255 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 255 E C -0.262 176.059 176.600 -0.466 0.000 0.934 255 E CA 0.308 56.509 56.400 -0.332 0.000 0.870 255 E CB 0.180 29.595 29.700 -0.476 0.000 0.838 255 E HN 0.474 nan 8.360 nan 0.000 0.474 256 Y N -0.199 120.016 120.300 -0.141 0.000 2.446 256 Y HA 0.614 5.164 4.550 -0.000 0.000 0.338 256 Y C 0.108 175.814 175.900 -0.322 0.000 1.055 256 Y CA -1.020 56.929 58.100 -0.252 0.000 1.101 256 Y CB 1.967 40.237 38.460 -0.317 0.000 1.221 256 Y HN 0.031 nan 8.280 nan 0.000 0.460 257 A N 1.449 124.146 122.820 -0.205 0.000 2.414 257 A HA 0.821 5.140 4.320 -0.000 0.000 0.278 257 A C -2.170 175.140 177.584 -0.457 0.000 1.228 257 A CA -0.751 51.134 52.037 -0.252 0.000 0.857 257 A CB 0.944 19.880 19.000 -0.107 0.000 1.389 257 A HN 0.703 nan 8.150 nan 0.000 0.452 258 Y N 0.473 120.695 120.300 -0.130 0.000 2.326 258 Y HA 0.366 4.916 4.550 -0.000 0.000 0.329 258 Y C 0.160 176.050 175.900 -0.017 0.000 0.973 258 Y CA -0.435 57.544 58.100 -0.201 0.000 1.162 258 Y CB 1.853 39.898 38.460 -0.691 0.000 1.147 258 Y HN 0.540 nan 8.280 nan 0.000 0.456 259 K N 4.231 124.743 120.400 0.186 0.000 2.412 259 K HA 0.245 4.565 4.320 -0.000 0.000 0.284 259 K C -0.610 176.163 176.600 0.288 0.000 1.046 259 K CA 0.096 56.498 56.287 0.192 0.000 0.999 259 K CB 0.468 33.043 32.500 0.126 0.000 0.941 259 K HN 0.585 nan 8.250 nan 0.000 0.474 260 I N 4.683 125.416 120.570 0.271 0.000 2.347 260 I HA -0.059 4.111 4.170 -0.000 0.000 0.294 260 I C 1.115 177.293 176.117 0.102 0.000 1.090 260 I CA -0.256 61.191 61.300 0.244 0.000 1.314 260 I CB 0.669 38.802 38.000 0.221 0.000 1.423 260 I HN 0.481 nan 8.210 nan 0.000 0.503 261 V N 5.943 125.878 119.914 0.034 0.000 2.355 261 V HA 0.010 4.129 4.120 -0.000 0.000 0.224 261 V C 0.976 177.067 176.094 -0.005 0.000 1.073 261 V CA 0.668 62.975 62.300 0.012 0.000 1.059 261 V CB -0.223 31.593 31.823 -0.011 0.000 0.678 261 V HN 0.734 nan 8.190 nan 0.000 0.479 262 K N 1.704 122.082 120.400 -0.037 0.000 2.123 262 K HA 0.465 4.785 4.320 -0.000 0.000 0.259 262 K C -0.964 175.556 176.600 -0.133 0.000 0.960 262 K CA -0.578 55.668 56.287 -0.069 0.000 0.872 262 K CB 2.334 34.792 32.500 -0.070 0.000 1.079 262 K HN 0.337 nan 8.250 nan 0.000 0.440 263 K N 0.234 120.575 120.400 -0.098 0.000 2.401 263 K HA 0.700 5.020 4.320 -0.000 0.000 0.255 263 K C 0.294 176.836 176.600 -0.097 0.000 1.062 263 K CA -0.555 55.669 56.287 -0.105 0.000 0.999 263 K CB 0.957 33.427 32.500 -0.049 0.000 1.415 263 K HN 0.875 nan 8.250 nan 0.000 0.576 264 G N 0.278 109.037 108.800 -0.069 0.000 2.433 264 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.211 264 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.211 264 G C -1.537 173.336 174.900 -0.046 0.000 1.214 264 G CA -0.420 44.649 45.100 -0.052 0.000 1.271 264 G HN 0.531 nan 8.290 nan 0.000 0.503 265 D N 0.698 121.071 120.400 -0.044 0.000 2.505 265 D HA 0.689 5.329 4.640 -0.000 0.000 0.250 265 D C -0.183 176.124 176.300 0.013 0.000 1.164 265 D CA 0.606 54.596 54.000 -0.017 0.000 0.870 265 D CB 1.815 42.608 40.800 -0.011 0.000 1.160 265 D HN 0.555 nan 8.370 nan 0.000 0.549 266 S N 1.736 117.464 115.700 0.047 0.000 2.688 266 S HA 0.842 5.312 4.470 -0.000 0.000 0.275 266 S C -1.456 173.208 174.600 0.107 0.000 1.175 266 S CA -0.413 57.874 58.200 0.145 0.000 0.818 266 S CB 1.614 64.978 63.200 0.272 0.000 1.157 266 S HN 0.232 nan 8.310 nan 0.000 0.482 267 T N 1.465 116.108 114.554 0.148 0.000 2.889 267 T HA 0.465 4.815 4.350 -0.000 0.000 0.315 267 T C -1.155 173.581 174.700 0.060 0.000 1.291 267 T CA -0.545 61.589 62.100 0.057 0.000 1.028 267 T CB 0.925 69.795 68.868 0.003 0.000 1.235 267 T HN 0.602 nan 8.240 nan 0.000 0.491 268 I N 2.534 123.097 120.570 -0.011 0.000 2.352 268 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 268 I C -0.020 176.078 176.117 -0.032 0.000 1.036 268 I CA -0.293 60.981 61.300 -0.043 0.000 1.336 268 I CB 0.913 38.859 38.000 -0.090 0.000 1.407 268 I HN 0.456 nan 8.210 nan 0.000 0.497 269 M N 7.280 126.871 119.600 -0.014 0.000 2.125 269 M HA 0.340 4.820 4.480 -0.000 0.000 0.321 269 M C -0.938 175.338 176.300 -0.040 0.000 0.983 269 M CA -0.660 54.623 55.300 -0.027 0.000 0.934 269 M CB 0.811 33.401 32.600 -0.017 0.000 1.542 269 M HN 0.306 nan 8.290 nan 0.000 0.424 270 K N 3.561 123.930 120.400 -0.051 0.000 2.228 270 K HA 0.217 4.537 4.320 -0.000 0.000 0.284 270 K C -0.647 175.908 176.600 -0.074 0.000 1.088 270 K CA 0.022 56.278 56.287 -0.052 0.000 0.941 270 K CB 0.467 32.944 32.500 -0.038 0.000 1.158 270 K HN 0.724 nan 8.250 nan 0.000 0.438 271 S N 1.592 117.254 115.700 -0.064 0.000 2.671 271 S HA 0.376 4.846 4.470 -0.000 0.000 0.299 271 S C 0.286 174.858 174.600 -0.046 0.000 1.116 271 S CA -0.515 57.641 58.200 -0.073 0.000 0.912 271 S CB 1.537 64.697 63.200 -0.066 0.000 1.130 271 S HN 0.514 nan 8.310 nan 0.000 0.501 272 E N 0.520 120.695 120.200 -0.042 0.000 2.465 272 E HA 0.424 4.774 4.350 -0.000 0.000 0.209 272 E C -0.077 176.515 176.600 -0.014 0.000 0.951 272 E CA -0.003 56.383 56.400 -0.024 0.000 0.997 272 E CB 0.115 29.803 29.700 -0.020 0.000 1.025 272 E HN 0.601 nan 8.360 nan 0.000 0.500 273 L N 0.785 121.997 121.223 -0.017 0.000 2.472 273 L HA 0.111 4.451 4.340 -0.000 0.000 0.273 273 L C 0.660 177.540 176.870 0.016 0.000 1.254 273 L CA 0.361 55.199 54.840 -0.004 0.000 0.823 273 L CB 0.237 42.289 42.059 -0.012 0.000 1.096 273 L HN -0.005 nan 8.230 nan 0.000 0.521 274 E N -1.215 119.003 120.200 0.029 0.000 2.334 274 E HA 0.280 4.630 4.350 -0.000 0.000 0.256 274 E C -1.178 175.480 176.600 0.097 0.000 0.958 274 E CA -0.771 55.667 56.400 0.062 0.000 0.821 274 E CB 0.918 30.651 29.700 0.056 0.000 1.269 274 E HN 0.232 nan 8.360 nan 0.000 0.413 275 Y N -0.186 120.106 120.300 -0.013 0.000 2.757 275 Y HA 0.278 4.828 4.550 -0.000 0.000 0.344 275 Y C 1.109 177.007 175.900 -0.004 0.000 1.263 275 Y CA 1.748 59.841 58.100 -0.012 0.000 1.493 275 Y CB 0.792 39.237 38.460 -0.025 0.000 1.342 275 Y HN 0.504 nan 8.280 nan 0.000 0.627 276 G N 2.945 111.406 108.800 -0.565 0.000 4.165 276 G HA2 0.016 3.976 3.960 -0.000 0.000 0.287 276 G HA3 0.016 3.976 3.960 -0.000 0.000 0.287 276 G C -0.052 174.605 174.900 -0.405 0.000 1.019 276 G CA -0.033 44.858 45.100 -0.349 0.000 0.806 276 G HN 0.756 nan 8.290 nan 0.000 0.447 277 N N -0.115 118.159 118.700 -0.709 0.000 2.661 277 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 277 N C 1.268 176.669 175.510 -0.183 0.000 1.142 277 N CA 1.189 54.067 53.050 -0.287 0.000 0.727 277 N CB -2.041 36.435 38.487 -0.017 0.000 1.099 277 N HN 0.696 nan 8.380 nan 0.000 0.558 278 c N -0.948 117.505 118.600 -0.246 0.000 2.672 278 c HA 0.691 5.261 4.570 -0.000 0.000 0.317 278 c C 0.924 174.966 174.090 -0.080 0.000 2.142 278 c CA -0.880 55.372 56.329 -0.127 0.000 1.910 278 c CB 0.231 42.668 42.510 -0.121 0.000 1.919 278 c HN 0.548 nan 8.230 nan 0.000 0.515 279 N N -1.344 117.331 118.700 -0.042 0.000 2.431 279 N HA 0.530 5.270 4.740 -0.000 0.000 0.275 279 N C -1.379 174.128 175.510 -0.005 0.000 1.091 279 N CA 0.192 53.237 53.050 -0.009 0.000 0.922 279 N CB 2.090 40.581 38.487 0.007 0.000 1.666 279 N HN 1.024 nan 8.380 nan 0.000 0.484 280 T N 0.962 115.522 114.554 0.010 0.000 2.864 280 T HA 0.462 4.812 4.350 -0.000 0.000 0.299 280 T C 0.012 174.717 174.700 0.009 0.000 1.166 280 T CA -0.375 61.727 62.100 0.003 0.000 1.007 280 T CB 1.054 69.917 68.868 -0.008 0.000 1.219 280 T HN 0.484 nan 8.240 nan 0.000 0.506 281 K N 0.247 120.644 120.400 -0.006 0.000 2.358 281 K HA 0.376 4.696 4.320 -0.000 0.000 0.197 281 K C -0.123 176.461 176.600 -0.027 0.000 1.025 281 K CA -0.047 56.234 56.287 -0.009 0.000 1.104 281 K CB 0.480 32.973 32.500 -0.012 0.000 0.855 281 K HN 0.407 nan 8.250 nan 0.000 0.531 282 c N 0.823 119.398 118.600 -0.043 0.000 2.752 282 c HA 0.433 5.003 4.570 -0.000 0.000 0.360 282 c C -1.980 172.051 174.090 -0.099 0.000 1.081 282 c CA -0.566 55.715 56.329 -0.079 0.000 1.272 282 c CB 1.161 43.613 42.510 -0.097 0.000 1.754 282 c HN 0.304 nan 8.230 nan 0.000 0.483 283 Q N 2.809 122.521 119.800 -0.146 0.000 2.347 283 Q HA 0.817 5.157 4.340 -0.000 0.000 0.271 283 Q C -0.458 175.411 176.000 -0.218 0.000 1.064 283 Q CA 0.050 55.740 55.803 -0.188 0.000 0.800 283 Q CB 2.193 30.764 28.738 -0.279 0.000 1.304 283 Q HN 0.938 nan 8.270 nan 0.000 0.438 284 T N 0.238 114.678 114.554 -0.190 0.000 2.906 284 T HA 0.557 4.907 4.350 -0.000 0.000 0.295 284 T C -2.155 172.397 174.700 -0.247 0.000 1.061 284 T CA -1.878 60.116 62.100 -0.176 0.000 1.000 284 T CB 1.543 70.357 68.868 -0.090 0.000 1.103 284 T HN 0.474 nan 8.240 nan 0.000 0.486 285 P HA -0.056 nan 4.420 nan 0.000 0.227 285 P C 1.113 178.213 177.300 -0.333 0.000 1.145 285 P CA 1.019 63.912 63.100 -0.344 0.000 0.769 285 P CB 0.004 31.428 31.700 -0.461 0.000 0.769 286 M N -1.849 117.521 119.600 -0.383 0.000 2.556 286 M HA 0.245 4.725 4.480 -0.000 0.000 0.264 286 M C 1.138 177.177 176.300 -0.434 0.000 1.163 286 M CA 1.031 56.085 55.300 -0.410 0.000 1.186 286 M CB 0.283 32.560 32.600 -0.538 0.000 1.321 286 M HN -0.056 nan 8.290 nan 0.000 0.485 287 G N -0.602 107.946 108.800 -0.419 0.000 2.550 287 G HA2 0.646 4.605 3.960 -0.000 0.000 0.293 287 G HA3 0.646 4.605 3.960 -0.000 0.000 0.293 287 G C -1.915 172.926 174.900 -0.098 0.000 1.402 287 G CA -0.442 44.549 45.100 -0.183 0.000 0.784 287 G HN 0.285 nan 8.290 nan 0.000 0.482 288 A N -0.872 121.934 122.820 -0.023 0.000 2.272 288 A HA 0.830 5.150 4.320 -0.000 0.000 0.275 288 A C -0.278 177.307 177.584 0.002 0.000 1.096 288 A CA -0.334 51.687 52.037 -0.027 0.000 0.822 288 A CB 0.420 19.408 19.000 -0.020 0.000 1.088 288 A HN 0.723 nan 8.150 nan 0.000 0.495 289 I N 0.347 120.900 120.570 -0.028 0.000 2.533 289 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 289 I C -0.432 175.671 176.117 -0.024 0.000 1.056 289 I CA -0.447 60.838 61.300 -0.025 0.000 1.057 289 I CB 2.233 40.176 38.000 -0.095 0.000 1.240 289 I HN 0.679 nan 8.210 nan 0.000 0.423 290 N N 3.763 122.460 118.700 -0.006 0.000 2.558 290 N HA 0.112 4.852 4.740 -0.000 0.000 0.281 290 N C -0.765 174.742 175.510 -0.005 0.000 1.219 290 N CA -0.165 52.882 53.050 -0.005 0.000 0.942 290 N CB 0.337 38.825 38.487 0.001 0.000 1.241 290 N HN 0.559 nan 8.380 nan 0.000 0.511 291 S N -1.569 114.123 115.700 -0.012 0.000 2.449 291 S HA 0.408 4.878 4.470 -0.000 0.000 0.310 291 S C 0.364 174.958 174.600 -0.009 0.000 1.096 291 S CA -0.666 57.532 58.200 -0.004 0.000 1.095 291 S CB 1.648 64.845 63.200 -0.005 0.000 1.007 291 S HN 0.028 nan 8.310 nan 0.000 0.474 292 S N 2.898 118.596 115.700 -0.002 0.000 2.574 292 S HA 0.285 4.755 4.470 -0.000 0.000 0.242 292 S C 0.106 174.705 174.600 -0.002 0.000 0.982 292 S CA -0.487 57.708 58.200 -0.008 0.000 0.977 292 S CB -0.255 62.942 63.200 -0.006 0.000 0.814 292 S HN 0.670 nan 8.310 nan 0.000 0.464 293 M N 3.027 122.635 119.600 0.013 0.000 2.211 293 M HA 0.250 4.730 4.480 -0.000 0.000 0.356 293 M C -1.574 174.718 176.300 -0.013 0.000 1.216 293 M CA -2.346 52.973 55.300 0.032 0.000 1.134 293 M CB 0.481 33.129 32.600 0.080 0.000 1.564 293 M HN -0.091 nan 8.290 nan 0.000 0.463 294 P HA -0.020 nan 4.420 nan 0.000 0.223 294 P C -0.331 176.663 177.300 -0.511 0.000 1.151 294 P CA 1.237 64.138 63.100 -0.331 0.000 0.787 294 P CB 0.228 31.651 31.700 -0.463 0.000 0.788 295 F N -0.753 119.236 119.950 0.064 0.000 2.611 295 F HA 0.528 5.055 4.527 -0.000 0.000 0.324 295 F C 0.571 176.457 175.800 0.143 0.000 1.061 295 F CA -0.894 57.147 58.000 0.067 0.000 0.954 295 F CB 1.499 40.491 39.000 -0.014 0.000 1.301 295 F HN -0.111 nan 8.300 nan 0.000 0.482 296 H N -1.913 117.292 119.070 0.224 0.000 3.079 296 H HA 0.336 4.892 4.556 -0.000 0.000 0.356 296 H C -1.431 173.949 175.328 0.086 0.000 1.221 296 H CA -1.065 55.071 56.048 0.147 0.000 1.185 296 H CB 1.080 30.936 29.762 0.157 0.000 1.882 296 H HN 0.604 nan 8.280 nan 0.000 0.543 297 N N 2.129 120.834 118.700 0.007 0.000 2.187 297 N HA 0.106 4.846 4.740 -0.000 0.000 0.212 297 N C 0.304 175.957 175.510 0.239 0.000 1.152 297 N CA -0.154 52.841 53.050 -0.091 0.000 0.872 297 N CB 0.637 39.067 38.487 -0.095 0.000 1.025 297 N HN 0.475 nan 8.380 nan 0.000 0.514 298 I N 0.493 121.329 120.570 0.444 0.000 2.058 298 I HA -0.207 3.963 4.170 -0.000 0.000 0.235 298 I C 0.486 176.853 176.117 0.418 0.000 1.053 298 I CA 1.514 63.077 61.300 0.438 0.000 1.313 298 I CB -0.205 38.059 38.000 0.440 0.000 1.039 298 I HN 0.317 nan 8.210 nan 0.000 0.396 299 H N -1.081 118.165 119.070 0.294 0.000 3.029 299 H HA 0.205 4.761 4.556 -0.000 0.000 0.358 299 H C -2.223 172.902 175.328 -0.338 0.000 1.129 299 H CA -1.418 54.631 56.048 0.002 0.000 1.230 299 H CB 2.046 31.787 29.762 -0.035 0.000 1.827 299 H HN -0.269 nan 8.280 nan 0.000 0.530 300 P HA -0.130 nan 4.420 nan 0.000 0.215 300 P C -0.048 176.943 177.300 -0.515 0.000 1.157 300 P CA 1.199 63.534 63.100 -1.275 0.000 0.874 300 P CB 0.300 31.434 31.700 -0.944 0.000 0.790 301 L N -0.049 120.985 121.223 -0.315 0.000 2.375 301 L HA 0.192 4.532 4.340 -0.000 0.000 0.276 301 L C 0.233 177.132 176.870 0.050 0.000 1.162 301 L CA -0.044 54.771 54.840 -0.042 0.000 0.991 301 L CB -0.347 41.737 42.059 0.042 0.000 1.315 301 L HN -0.127 nan 8.230 nan 0.000 0.431 302 T N 3.289 117.839 114.554 -0.006 0.000 2.918 302 T HA 0.749 5.099 4.350 -0.000 0.000 0.286 302 T C -0.364 174.290 174.700 -0.077 0.000 1.026 302 T CA -0.448 61.634 62.100 -0.031 0.000 1.031 302 T CB 2.428 71.304 68.868 0.013 0.000 1.046 302 T HN 0.431 nan 8.240 nan 0.000 0.479 303 I N -0.827 119.660 120.570 -0.138 0.000 2.722 303 I HA 0.820 4.990 4.170 -0.000 0.000 0.295 303 I C -0.109 175.933 176.117 -0.124 0.000 1.161 303 I CA -0.010 61.209 61.300 -0.134 0.000 1.032 303 I CB 1.612 39.501 38.000 -0.186 0.000 1.244 303 I HN 0.936 nan 8.210 nan 0.000 0.421 304 G N 4.465 113.225 108.800 -0.067 0.000 2.318 304 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.367 304 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.367 304 G C -1.291 173.589 174.900 -0.033 0.000 1.260 304 G CA -0.360 44.715 45.100 -0.043 0.000 1.055 304 G HN 0.962 nan 8.290 nan 0.000 0.484 305 E N 0.089 120.271 120.200 -0.029 0.000 1.986 305 E HA 0.491 4.841 4.350 -0.000 0.000 0.264 305 E C -0.328 176.251 176.600 -0.035 0.000 1.023 305 E CA -0.436 55.948 56.400 -0.026 0.000 0.834 305 E CB -0.139 29.549 29.700 -0.020 0.000 1.111 305 E HN 0.595 nan 8.360 nan 0.000 0.417 306 c N 4.186 122.766 118.600 -0.034 0.000 2.470 306 c HA 0.545 5.115 4.570 -0.000 0.000 0.341 306 c C -2.002 172.081 174.090 -0.013 0.000 1.190 306 c CA -1.489 54.812 56.329 -0.048 0.000 1.904 306 c CB 0.905 43.377 42.510 -0.064 0.000 2.354 306 c HN 0.661 nan 8.230 nan 0.000 0.509 307 P HA 0.125 nan 4.420 nan 0.000 0.269 307 P C -0.746 176.677 177.300 0.206 0.000 1.217 307 P CA 0.025 63.164 63.100 0.065 0.000 0.783 307 P CB 0.359 32.136 31.700 0.127 0.000 0.898 308 K N 1.530 121.991 120.400 0.102 0.000 2.249 308 K HA 0.192 4.512 4.320 -0.000 0.000 0.280 308 K C -0.286 176.468 176.600 0.258 0.000 1.033 308 K CA -0.385 55.998 56.287 0.161 0.000 0.946 308 K CB 0.091 32.617 32.500 0.044 0.000 1.005 308 K HN 0.473 nan 8.250 nan 0.000 0.469 309 Y N 2.426 122.738 120.300 0.019 0.000 2.309 309 Y HA 0.305 4.855 4.550 -0.000 0.000 0.327 309 Y C -0.178 175.675 175.900 -0.078 0.000 1.172 309 Y CA -0.450 57.486 58.100 -0.272 0.000 1.280 309 Y CB 0.760 39.051 38.460 -0.280 0.000 1.234 309 Y HN 0.304 nan 8.280 nan 0.000 0.512 310 V N 3.665 123.093 119.914 -0.811 0.000 2.971 310 V HA 0.410 4.530 4.120 -0.000 0.000 0.309 310 V C -0.860 174.669 176.094 -0.942 0.000 1.130 310 V CA -1.287 60.607 62.300 -0.676 0.000 0.964 310 V CB 1.901 33.484 31.823 -0.400 0.000 1.029 310 V HN 0.795 nan 8.190 nan 0.000 0.427 311 K N 1.003 121.032 120.400 -0.618 0.000 3.165 311 K HA 0.427 4.747 4.320 -0.000 0.000 0.259 311 K C -0.023 176.432 176.600 -0.242 0.000 1.282 311 K CA 0.110 56.159 56.287 -0.397 0.000 1.259 311 K CB 0.750 33.148 32.500 -0.170 0.000 1.546 311 K HN 0.564 nan 8.250 nan 0.000 0.384 312 S N 0.611 116.151 115.700 -0.266 0.000 2.509 312 S HA 0.255 4.725 4.470 -0.000 0.000 0.297 312 S C 0.426 174.944 174.600 -0.137 0.000 1.118 312 S CA -0.793 57.294 58.200 -0.188 0.000 1.074 312 S CB 1.197 64.263 63.200 -0.223 0.000 1.038 312 S HN 0.418 nan 8.310 nan 0.000 0.498 313 N N 2.020 120.665 118.700 -0.093 0.000 2.333 313 N HA 0.113 4.853 4.740 -0.000 0.000 0.178 313 N C 0.179 175.658 175.510 -0.050 0.000 1.018 313 N CA 0.662 53.677 53.050 -0.058 0.000 0.882 313 N CB 0.104 38.567 38.487 -0.040 0.000 0.984 313 N HN 0.437 nan 8.380 nan 0.000 0.434 314 R N 0.743 121.204 120.500 -0.064 0.000 2.514 314 R HA 0.295 4.634 4.340 -0.000 0.000 0.296 314 R C -1.741 174.514 176.300 -0.076 0.000 1.012 314 R CA -0.538 55.531 56.100 -0.052 0.000 0.897 314 R CB 0.839 31.116 30.300 -0.040 0.000 1.184 314 R HN -0.053 nan 8.270 nan 0.000 0.440 315 L N 5.202 126.383 121.223 -0.071 0.000 2.490 315 L HA 0.399 4.739 4.340 -0.000 0.000 0.256 315 L C -1.350 175.494 176.870 -0.043 0.000 1.089 315 L CA -0.465 54.316 54.840 -0.098 0.000 0.916 315 L CB 1.748 43.691 42.059 -0.192 0.000 1.188 315 L HN 0.267 nan 8.230 nan 0.000 0.476 316 V N 3.929 123.825 119.914 -0.030 0.000 2.628 316 V HA 0.555 4.675 4.120 -0.000 0.000 0.306 316 V C 0.015 176.109 176.094 0.000 0.000 1.045 316 V CA -0.668 61.630 62.300 -0.003 0.000 0.905 316 V CB 2.468 34.291 31.823 0.001 0.000 0.997 316 V HN 0.417 nan 8.190 nan 0.000 0.436 317 L N 2.668 123.901 121.223 0.017 0.000 2.334 317 L HA 0.851 5.191 4.340 -0.000 0.000 0.270 317 L C 0.219 177.105 176.870 0.025 0.000 1.018 317 L CA -0.652 54.200 54.840 0.020 0.000 0.811 317 L CB 1.895 43.972 42.059 0.030 0.000 1.271 317 L HN 0.743 nan 8.230 nan 0.000 0.443 318 A N 0.060 122.895 122.820 0.024 0.000 2.276 318 A HA 0.555 4.875 4.320 -0.000 0.000 0.316 318 A C 0.454 178.058 177.584 0.033 0.000 1.229 318 A CA -0.296 51.761 52.037 0.034 0.000 0.851 318 A CB 0.849 19.866 19.000 0.028 0.000 1.165 318 A HN 0.844 nan 8.150 nan 0.000 0.513 319 T N 1.224 115.807 114.554 0.049 0.000 2.988 319 T HA 0.313 4.663 4.350 -0.000 0.000 0.240 319 T C 1.285 175.994 174.700 0.015 0.000 1.014 319 T CA 0.744 62.859 62.100 0.026 0.000 1.155 319 T CB -0.514 68.368 68.868 0.024 0.000 0.872 319 T HN 0.839 nan 8.240 nan 0.000 0.440 320 G N 1.046 109.890 108.800 0.072 0.000 2.630 320 G HA2 0.649 4.609 3.960 -0.000 0.000 0.223 320 G HA3 0.649 4.609 3.960 -0.000 0.000 0.223 320 G C -0.683 174.281 174.900 0.107 0.000 1.434 320 G CA -0.954 44.196 45.100 0.082 0.000 1.057 320 G HN 0.388 nan 8.290 nan 0.000 0.570 321 L N 0.382 121.707 121.223 0.169 0.000 2.379 321 L HA 0.371 4.711 4.340 -0.000 0.000 0.269 321 L C 0.827 177.776 176.870 0.131 0.000 1.084 321 L CA -0.896 54.022 54.840 0.131 0.000 0.802 321 L CB 0.995 43.170 42.059 0.193 0.000 1.175 321 L HN 0.333 nan 8.230 nan 0.000 0.448 322 R N 2.035 122.582 120.500 0.077 0.000 2.560 322 R HA -0.201 4.139 4.340 -0.000 0.000 0.296 322 R C -0.262 176.131 176.300 0.155 0.000 0.873 322 R CA 0.431 56.581 56.100 0.084 0.000 1.140 322 R CB -0.592 29.730 30.300 0.037 0.000 0.875 322 R HN 0.519 nan 8.270 nan 0.000 0.419 323 N N 1.174 119.944 118.700 0.117 0.000 2.521 323 N HA 0.041 4.781 4.740 -0.000 0.000 0.236 323 N C -1.137 174.428 175.510 0.091 0.000 1.067 323 N CA -0.072 53.044 53.050 0.108 0.000 0.939 323 N CB 0.589 39.111 38.487 0.059 0.000 1.201 323 N HN 0.311 nan 8.380 nan 0.000 0.511 324 S N 3.393 119.166 115.700 0.121 0.000 2.216 324 S HA 0.284 4.754 4.470 -0.000 0.000 0.156 324 S C -2.334 172.253 174.600 -0.021 0.000 1.665 324 S CA -0.844 57.408 58.200 0.087 0.000 1.262 324 S CB 0.815 64.128 63.200 0.189 0.000 1.207 324 S HN 0.539 nan 8.310 nan 0.000 0.427 325 P HA 0.001 nan 4.420 nan 0.000 0.272 325 P C 0.702 177.931 177.300 -0.120 0.000 1.243 325 P CA -0.300 62.732 63.100 -0.114 0.000 0.803 325 P CB 0.368 32.019 31.700 -0.082 0.000 0.974 326 Q N 0.000 119.722 119.800 -0.130 0.000 2.315 326 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 326 Q CA 0.000 55.735 55.803 -0.114 0.000 1.022 326 Q CB 0.000 28.688 28.738 -0.083 0.000 1.108 326 Q HN 0.000 nan 8.270 nan 0.000 0.481