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 3hfa_1_M DATA FIRST_RESID 9 DATA SEQUENCE MEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAXXXXXXXX XXXXLGVASL DATA SEQUENCE EVAVLDANRP RRAFRRITGS ALQALL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.313 176.300 0.022 0.000 1.140 9 M CA 0.000 55.308 55.300 0.014 0.000 0.988 9 M CB 0.000 32.607 32.600 0.012 0.000 1.302 10 E N 1.541 121.757 120.200 0.028 0.000 2.418 10 E HA -0.069 4.281 4.350 -0.000 0.000 0.197 10 E C 1.941 178.564 176.600 0.038 0.000 1.026 10 E CA 1.197 57.621 56.400 0.040 0.000 0.862 10 E CB 0.146 29.868 29.700 0.037 0.000 0.799 10 E HN 0.702 nan 8.360 nan 0.000 0.518 11 Q N 0.109 119.924 119.800 0.025 0.000 2.062 11 Q HA -0.089 4.251 4.340 -0.000 0.000 0.196 11 Q C 2.124 178.132 176.000 0.014 0.000 0.967 11 Q CA 1.101 56.916 55.803 0.020 0.000 0.832 11 Q CB -0.030 28.715 28.738 0.012 0.000 0.899 11 Q HN 0.283 nan 8.270 nan 0.000 0.442 12 A N 0.953 123.775 122.820 0.004 0.000 1.858 12 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 12 A C 2.015 179.585 177.584 -0.023 0.000 1.190 12 A CA 1.542 53.569 52.037 -0.017 0.000 0.617 12 A CB -0.469 18.516 19.000 -0.026 0.000 0.827 12 A HN 0.392 nan 8.150 nan 0.000 0.443 13 M N -0.934 118.672 119.600 0.010 0.000 2.374 13 M HA -0.028 4.452 4.480 -0.000 0.000 0.264 13 M C 2.101 178.483 176.300 0.137 0.000 1.067 13 M CA 1.283 56.618 55.300 0.058 0.000 1.103 13 M CB -1.142 31.533 32.600 0.125 0.000 1.402 13 M HN 0.592 nan 8.290 nan 0.000 0.444 14 R N 0.616 121.172 120.500 0.094 0.000 2.093 14 R HA -0.089 4.251 4.340 -0.000 0.000 0.224 14 R C 1.695 178.042 176.300 0.078 0.000 1.101 14 R CA 1.173 57.333 56.100 0.100 0.000 0.979 14 R CB 0.141 30.480 30.300 0.066 0.000 0.877 14 R HN 0.401 nan 8.270 nan 0.000 0.441 15 E N -0.310 119.912 120.200 0.038 0.000 2.216 15 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 15 E C 2.065 178.664 176.600 -0.002 0.000 0.988 15 E CA 0.504 56.912 56.400 0.013 0.000 0.834 15 E CB 0.217 29.915 29.700 -0.004 0.000 0.772 15 E HN 0.313 nan 8.360 nan 0.000 0.479 16 R N 0.309 120.794 120.500 -0.024 0.000 2.075 16 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 16 R C 2.563 178.913 176.300 0.084 0.000 1.126 16 R CA 1.263 57.309 56.100 -0.090 0.000 0.963 16 R CB -0.311 29.757 30.300 -0.387 0.000 0.858 16 R HN -0.003 nan 8.270 nan 0.000 0.435 17 S N 0.690 116.558 115.700 0.280 0.000 2.402 17 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 17 S C 1.875 176.489 174.600 0.024 0.000 1.021 17 S CA 1.347 59.754 58.200 0.345 0.000 0.974 17 S CB 0.020 63.488 63.200 0.447 0.000 0.800 17 S HN 0.206 nan 8.310 nan 0.000 0.484 18 E N 1.291 121.514 120.200 0.038 0.000 2.047 18 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 18 E C 1.997 178.566 176.600 -0.052 0.000 0.987 18 E CA 1.250 57.648 56.400 -0.004 0.000 0.799 18 E CB -0.662 29.047 29.700 0.015 0.000 0.752 18 E HN 0.570 nan 8.360 nan 0.000 0.449 19 L N -0.243 120.951 121.223 -0.048 0.000 2.013 19 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 19 L C 2.222 179.031 176.870 -0.102 0.000 1.073 19 L CA 1.978 56.785 54.840 -0.056 0.000 0.753 19 L CB -0.429 41.607 42.059 -0.040 0.000 0.890 19 L HN 0.254 nan 8.230 nan 0.000 0.432 20 A N -0.364 122.339 122.820 -0.195 0.000 1.873 20 A HA -0.235 4.085 4.320 -0.000 0.000 0.215 20 A C 2.421 179.787 177.584 -0.364 0.000 1.186 20 A CA 1.638 53.478 52.037 -0.328 0.000 0.616 20 A CB -0.660 17.962 19.000 -0.630 0.000 0.823 20 A HN 0.483 nan 8.150 nan 0.000 0.442 21 R N -0.115 120.124 120.500 -0.435 0.000 2.083 21 R HA -0.169 4.170 4.340 -0.000 0.000 0.237 21 R C 2.174 178.438 176.300 -0.060 0.000 1.137 21 R CA 1.985 57.982 56.100 -0.172 0.000 0.951 21 R CB -0.231 30.034 30.300 -0.057 0.000 0.851 21 R HN 0.535 nan 8.270 nan 0.000 0.434 22 K N -1.101 119.263 120.400 -0.059 0.000 2.026 22 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 22 K C 2.067 178.659 176.600 -0.013 0.000 1.048 22 K CA 1.344 57.617 56.287 -0.022 0.000 0.929 22 K CB -0.298 32.190 32.500 -0.020 0.000 0.713 22 K HN 0.332 nan 8.250 nan 0.000 0.439 23 G N 1.534 110.320 108.800 -0.024 0.000 2.440 23 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 23 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 23 G C 1.512 176.426 174.900 0.023 0.000 1.154 23 G CA 0.787 45.886 45.100 -0.002 0.000 0.767 23 G HN 0.144 nan 8.290 nan 0.000 0.552 24 I N 1.362 121.946 120.570 0.024 0.000 2.252 24 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 24 I C 3.251 179.398 176.117 0.049 0.000 1.102 24 I CA 0.922 62.256 61.300 0.057 0.000 1.385 24 I CB -0.244 37.806 38.000 0.082 0.000 1.064 24 I HN 0.229 nan 8.210 nan 0.000 0.414 25 A N 0.457 123.299 122.820 0.036 0.000 2.070 25 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 25 A C 2.386 179.988 177.584 0.030 0.000 1.159 25 A CA 1.417 53.474 52.037 0.033 0.000 0.656 25 A CB -0.622 18.395 19.000 0.027 0.000 0.800 25 A HN 0.367 nan 8.150 nan 0.000 0.453 26 R N -0.988 119.529 120.500 0.029 0.000 2.297 26 R HA 0.308 4.648 4.340 -0.000 0.000 0.197 26 R C 0.784 177.106 176.300 0.037 0.000 0.943 26 R CA 0.538 56.655 56.100 0.028 0.000 1.038 26 R CB -0.125 30.188 30.300 0.021 0.000 0.957 26 R HN 0.495 nan 8.270 nan 0.000 0.484 27 A N 0.808 123.658 122.820 0.050 0.000 2.242 27 A HA 0.354 4.674 4.320 -0.000 0.000 0.304 27 A C -0.543 177.074 177.584 0.056 0.000 1.100 27 A CA -0.504 51.573 52.037 0.067 0.000 0.860 27 A CB 0.596 19.654 19.000 0.098 0.000 1.168 27 A HN 0.185 nan 8.150 nan 0.000 0.503 28 K N 0.375 120.814 120.400 0.064 0.000 2.168 28 K HA 0.408 4.728 4.320 -0.000 0.000 0.258 28 K C -0.178 176.445 176.600 0.038 0.000 1.010 28 K CA -0.102 56.214 56.287 0.048 0.000 0.929 28 K CB 0.814 33.345 32.500 0.052 0.000 0.998 28 K HN 0.598 nan 8.250 nan 0.000 0.479 29 S N 0.615 116.330 115.700 0.026 0.000 2.646 29 S HA 0.473 4.943 4.470 -0.000 0.000 0.276 29 S C -0.580 174.028 174.600 0.013 0.000 1.222 29 S CA -0.881 57.329 58.200 0.018 0.000 1.014 29 S CB 1.291 64.501 63.200 0.016 0.000 0.991 29 S HN 0.298 nan 8.310 nan 0.000 0.533 30 V N 1.783 121.702 119.914 0.009 0.000 2.888 30 V HA 0.689 4.809 4.120 -0.000 0.000 0.309 30 V C -0.652 175.464 176.094 0.037 0.000 1.114 30 V CA -0.880 61.431 62.300 0.018 0.000 0.940 30 V CB 1.760 33.573 31.823 -0.016 0.000 1.021 30 V HN 0.775 nan 8.190 nan 0.000 0.426 31 V N 0.334 120.284 119.914 0.059 0.000 2.876 31 V HA 1.070 5.190 4.120 -0.000 0.000 0.312 31 V C -0.282 175.865 176.094 0.089 0.000 1.085 31 V CA -0.755 61.582 62.300 0.062 0.000 0.945 31 V CB 1.830 33.662 31.823 0.014 0.000 1.017 31 V HN 1.482 nan 8.190 nan 0.000 0.428 32 A N 4.220 127.081 122.820 0.067 0.000 2.356 32 A HA 0.940 5.260 4.320 -0.000 0.000 0.310 32 A C -1.354 176.220 177.584 -0.017 0.000 1.075 32 A CA -0.562 51.445 52.037 -0.049 0.000 0.746 32 A CB 1.368 20.336 19.000 -0.055 0.000 1.221 32 A HN 0.994 nan 8.150 nan 0.000 0.443 33 L N 1.695 122.892 121.223 -0.043 0.000 2.385 33 L HA 0.710 5.050 4.340 -0.000 0.000 0.273 33 L C 0.610 177.576 176.870 0.161 0.000 0.990 33 L CA -0.236 54.668 54.840 0.106 0.000 0.821 33 L CB 1.729 43.885 42.059 0.161 0.000 1.279 33 L HN 0.837 nan 8.230 nan 0.000 0.412 34 A N 2.937 125.887 122.820 0.216 0.000 2.425 34 A HA 0.583 4.903 4.320 -0.000 0.000 0.249 34 A C -0.827 176.988 177.584 0.385 0.000 1.084 34 A CA 0.139 52.311 52.037 0.226 0.000 0.781 34 A CB -0.040 19.072 19.000 0.187 0.000 1.019 34 A HN 0.785 nan 8.150 nan 0.000 0.490 35 Y N -1.985 118.368 120.300 0.088 0.000 2.744 35 Y HA 0.610 5.159 4.550 -0.000 0.000 0.330 35 Y C 0.879 176.792 175.900 0.022 0.000 1.263 35 Y CA -0.407 57.723 58.100 0.051 0.000 1.065 35 Y CB 0.798 39.270 38.460 0.019 0.000 1.306 35 Y HN 0.688 nan 8.280 nan 0.000 0.459 36 A N 0.805 123.603 122.820 -0.037 0.000 1.940 36 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 36 A C 1.836 179.217 177.584 -0.339 0.000 1.176 36 A CA 1.996 53.957 52.037 -0.127 0.000 0.631 36 A CB -1.579 17.423 19.000 0.003 0.000 0.814 36 A HN 1.269 nan 8.150 nan 0.000 0.446 37 G N -2.416 105.945 108.800 -0.732 0.000 3.042 37 G HA2 0.458 4.418 3.960 -0.000 0.000 0.212 37 G HA3 0.458 4.418 3.960 -0.000 0.000 0.212 37 G C 0.702 175.142 174.900 -0.766 0.000 1.166 37 G CA 0.773 45.498 45.100 -0.624 0.000 0.767 37 G HN 1.449 nan 8.290 nan 0.000 0.546 38 G N -1.312 106.843 108.800 -1.076 0.000 2.292 38 G HA2 0.200 4.160 3.960 -0.000 0.000 0.194 38 G HA3 0.200 4.160 3.960 -0.000 0.000 0.194 38 G C -1.547 173.161 174.900 -0.321 0.000 1.329 38 G CA -0.059 44.737 45.100 -0.508 0.000 1.100 38 G HN 0.567 nan 8.290 nan 0.000 0.470 39 V N 0.920 120.832 119.914 -0.004 0.000 2.495 39 V HA 0.705 4.825 4.120 -0.000 0.000 0.298 39 V C -0.497 175.623 176.094 0.044 0.000 1.031 39 V CA -0.583 61.736 62.300 0.032 0.000 0.871 39 V CB 1.429 33.145 31.823 -0.177 0.000 0.988 39 V HN 0.947 nan 8.190 nan 0.000 0.432 40 L N 5.461 126.666 121.223 -0.029 0.000 2.296 40 L HA 0.691 5.031 4.340 -0.000 0.000 0.286 40 L C -1.187 175.513 176.870 -0.285 0.000 1.023 40 L CA 0.236 54.987 54.840 -0.147 0.000 0.812 40 L CB 1.023 42.936 42.059 -0.242 0.000 1.223 40 L HN 0.436 nan 8.230 nan 0.000 0.421 41 F N 4.807 124.784 119.950 0.046 0.000 2.427 41 F HA 0.668 5.195 4.527 -0.000 0.000 0.346 41 F C -0.217 175.592 175.800 0.015 0.000 1.120 41 F CA -0.639 57.389 58.000 0.046 0.000 1.033 41 F CB 1.938 40.992 39.000 0.091 0.000 1.126 41 F HN 0.141 nan 8.300 nan 0.000 0.462 42 V N 2.845 122.866 119.914 0.179 0.000 2.525 42 V HA 0.842 4.962 4.120 -0.000 0.000 0.299 42 V C -0.605 175.539 176.094 0.083 0.000 1.034 42 V CA -0.890 61.468 62.300 0.097 0.000 0.863 42 V CB 1.497 33.339 31.823 0.032 0.000 0.999 42 V HN 0.892 nan 8.190 nan 0.000 0.423 43 A N 3.094 125.956 122.820 0.070 0.000 2.386 43 A HA 0.737 5.057 4.320 -0.000 0.000 0.311 43 A C -0.346 177.262 177.584 0.040 0.000 1.068 43 A CA -0.677 51.389 52.037 0.049 0.000 0.743 43 A CB 1.098 20.124 19.000 0.043 0.000 1.258 43 A HN 0.807 nan 8.150 nan 0.000 0.429 44 E N 1.561 121.780 120.200 0.032 0.000 2.383 44 E HA 0.086 4.436 4.350 -0.000 0.000 0.257 44 E C -0.813 175.811 176.600 0.040 0.000 1.079 44 E CA 0.231 56.649 56.400 0.030 0.000 0.934 44 E CB 0.243 29.959 29.700 0.026 0.000 0.978 44 E HN 0.438 nan 8.360 nan 0.000 0.462 45 N N 4.800 123.524 118.700 0.040 0.000 2.594 45 N HA 0.140 4.880 4.740 -0.000 0.000 0.280 45 N C -2.238 173.290 175.510 0.031 0.000 1.156 45 N CA -1.797 51.281 53.050 0.046 0.000 0.831 45 N CB 1.345 39.870 38.487 0.064 0.000 1.379 45 N HN 0.116 nan 8.380 nan 0.000 0.536 46 P HA -0.061 nan 4.420 nan 0.000 0.216 46 P C 0.614 177.916 177.300 0.004 0.000 1.153 46 P CA 0.525 63.631 63.100 0.010 0.000 0.844 46 P CB 0.249 31.952 31.700 0.004 0.000 0.787 47 S N 0.094 115.792 115.700 -0.004 0.000 2.560 47 S HA -0.027 4.443 4.470 -0.000 0.000 0.276 47 S C 1.539 176.139 174.600 -0.000 0.000 1.350 47 S CA -0.187 58.002 58.200 -0.018 0.000 1.024 47 S CB 0.336 63.506 63.200 -0.050 0.000 0.864 47 S HN 0.206 nan 8.310 nan 0.000 0.536 48 R N 0.904 121.401 120.500 -0.005 0.000 2.254 48 R HA 0.190 4.529 4.340 -0.000 0.000 0.193 48 R C 1.456 177.766 176.300 0.016 0.000 0.929 48 R CA 0.754 56.860 56.100 0.009 0.000 1.038 48 R CB -0.190 30.113 30.300 0.005 0.000 1.009 48 R HN 0.585 nan 8.270 nan 0.000 0.512 49 S N 0.184 115.885 115.700 0.001 0.000 2.589 49 S HA 0.304 4.774 4.470 -0.000 0.000 0.235 49 S C 0.494 175.103 174.600 0.014 0.000 1.051 49 S CA -0.663 57.544 58.200 0.012 0.000 0.978 49 S CB 0.215 63.415 63.200 -0.000 0.000 0.929 49 S HN 0.059 nan 8.310 nan 0.000 0.523 50 L N 2.477 123.679 121.223 -0.035 0.000 2.276 50 L HA 0.503 4.843 4.340 -0.000 0.000 0.286 50 L C -0.410 176.530 176.870 0.116 0.000 1.061 50 L CA -0.308 54.491 54.840 -0.068 0.000 0.807 50 L CB 1.174 42.986 42.059 -0.412 0.000 1.177 50 L HN 0.198 nan 8.230 nan 0.000 0.429 51 Q N 2.704 122.683 119.800 0.298 0.000 2.333 51 Q HA 0.286 4.625 4.340 -0.000 0.000 0.267 51 Q C -0.092 176.165 176.000 0.429 0.000 1.012 51 Q CA -0.682 55.302 55.803 0.302 0.000 0.824 51 Q CB 2.216 31.090 28.738 0.227 0.000 1.290 51 Q HN 0.494 nan 8.270 nan 0.000 0.449 52 K N 1.392 121.962 120.400 0.283 0.000 2.358 52 K HA 0.298 4.618 4.320 -0.000 0.000 0.197 52 K C 0.071 176.676 176.600 0.009 0.000 1.025 52 K CA 0.264 56.615 56.287 0.107 0.000 1.104 52 K CB 0.579 33.032 32.500 -0.078 0.000 0.855 52 K HN 0.386 nan 8.250 nan 0.000 0.531 53 I N 0.791 121.416 120.570 0.091 0.000 2.569 53 I HA 0.269 4.439 4.170 -0.000 0.000 0.296 53 I C -0.690 175.496 176.117 0.115 0.000 1.028 53 I CA -0.907 60.409 61.300 0.026 0.000 1.082 53 I CB 2.166 40.181 38.000 0.026 0.000 1.264 53 I HN -0.020 nan 8.210 nan 0.000 0.429 54 S N 3.760 119.446 115.700 -0.024 0.000 2.565 54 S HA 0.270 4.740 4.470 -0.000 0.000 0.269 54 S C -1.245 172.850 174.600 -0.842 0.000 1.153 54 S CA -0.732 57.260 58.200 -0.346 0.000 0.835 54 S CB 1.762 64.859 63.200 -0.171 0.000 1.122 54 S HN 0.687 nan 8.310 nan 0.000 0.462 55 E N 2.221 121.618 120.200 -1.338 0.000 2.373 55 E HA 0.313 4.663 4.350 -0.000 0.000 0.267 55 E C 0.167 176.592 176.600 -0.292 0.000 1.032 55 E CA -0.227 55.646 56.400 -0.879 0.000 0.889 55 E CB 0.562 29.845 29.700 -0.696 0.000 0.984 55 E HN 0.658 nan 8.360 nan 0.000 0.425 56 L N 3.463 124.653 121.223 -0.056 0.000 2.433 56 L HA 0.254 4.594 4.340 -0.000 0.000 0.200 56 L C 0.104 177.106 176.870 0.219 0.000 1.059 56 L CA 0.030 54.918 54.840 0.079 0.000 0.835 56 L CB 0.363 42.527 42.059 0.176 0.000 1.076 56 L HN 0.589 nan 8.230 nan 0.000 0.481 57 Y N -0.817 119.511 120.300 0.048 0.000 2.840 57 Y HA 0.135 4.685 4.550 -0.000 0.000 0.324 57 Y C 0.366 176.318 175.900 0.087 0.000 1.378 57 Y CA -1.089 57.052 58.100 0.067 0.000 1.077 57 Y CB 0.715 39.228 38.460 0.088 0.000 1.361 57 Y HN -0.094 nan 8.280 nan 0.000 0.459 58 D N 0.272 120.592 120.400 -0.133 0.000 2.204 58 D HA -0.200 4.440 4.640 -0.000 0.000 0.189 58 D C 1.079 177.426 176.300 0.079 0.000 1.006 58 D CA 1.937 55.915 54.000 -0.038 0.000 0.855 58 D CB 0.118 40.917 40.800 -0.001 0.000 0.946 58 D HN 0.372 nan 8.370 nan 0.000 0.448 59 R N -0.306 120.258 120.500 0.107 0.000 2.509 59 R HA 0.246 4.586 4.340 -0.000 0.000 0.300 59 R C -0.413 175.979 176.300 0.153 0.000 0.985 59 R CA -0.021 56.112 56.100 0.055 0.000 1.092 59 R CB 1.399 31.594 30.300 -0.175 0.000 1.237 59 R HN 0.047 nan 8.270 nan 0.000 0.546 60 V N 0.236 120.286 119.914 0.226 0.000 2.540 60 V HA 0.673 4.792 4.120 -0.000 0.000 0.302 60 V C 0.416 176.684 176.094 0.290 0.000 1.035 60 V CA -0.922 61.538 62.300 0.266 0.000 0.873 60 V CB 1.865 33.846 31.823 0.265 0.000 0.992 60 V HN 0.257 nan 8.190 nan 0.000 0.428 61 G N 2.384 111.404 108.800 0.368 0.000 2.600 61 G HA2 0.792 4.752 3.960 -0.000 0.000 0.303 61 G HA3 0.792 4.752 3.960 -0.000 0.000 0.303 61 G C -1.823 173.243 174.900 0.277 0.000 1.253 61 G CA -0.635 44.672 45.100 0.345 0.000 0.974 61 G HN 0.598 nan 8.290 nan 0.000 0.483 62 F N 0.355 120.189 119.950 -0.192 0.000 2.569 62 F HA 0.743 5.270 4.527 -0.000 0.000 0.312 62 F C -0.393 175.147 175.800 -0.433 0.000 1.109 62 F CA -0.720 57.165 58.000 -0.191 0.000 0.919 62 F CB 2.072 41.011 39.000 -0.102 0.000 1.211 62 F HN 0.790 nan 8.300 nan 0.000 0.446 63 A N 3.928 126.213 122.820 -0.892 0.000 2.515 63 A HA 0.983 5.303 4.320 -0.000 0.000 0.298 63 A C -1.771 175.231 177.584 -0.970 0.000 1.059 63 A CA -0.209 51.381 52.037 -0.745 0.000 0.698 63 A CB 1.467 20.264 19.000 -0.339 0.000 1.289 63 A HN 1.634 nan 8.150 nan 0.000 0.404 64 A N 0.173 122.502 122.820 -0.819 0.000 2.539 64 A HA 0.962 5.282 4.320 -0.000 0.000 0.296 64 A C -0.416 176.742 177.584 -0.710 0.000 1.073 64 A CA 0.024 51.550 52.037 -0.851 0.000 0.700 64 A CB 1.428 19.790 19.000 -1.063 0.000 1.296 64 A HN 2.522 nan 8.150 nan 0.000 0.405 65 A N 0.080 122.667 122.820 -0.389 0.000 2.413 65 A HA 1.019 5.339 4.320 -0.000 0.000 0.307 65 A C 0.466 178.110 177.584 0.100 0.000 1.087 65 A CA 0.245 52.199 52.037 -0.138 0.000 0.750 65 A CB 1.225 20.194 19.000 -0.051 0.000 1.296 65 A HN 2.890 nan 8.150 nan 0.000 0.423 66 G N 0.513 109.469 108.800 0.259 0.000 2.295 66 G HA2 0.032 3.992 3.960 -0.000 0.000 0.195 66 G HA3 0.032 3.992 3.960 -0.000 0.000 0.195 66 G C -0.424 174.675 174.900 0.332 0.000 1.269 66 G CA -0.221 45.047 45.100 0.281 0.000 1.170 66 G HN 0.857 nan 8.290 nan 0.000 0.511 67 K N 0.529 121.023 120.400 0.156 0.000 2.349 67 K HA 0.449 4.769 4.320 -0.000 0.000 0.288 67 K C 1.193 177.583 176.600 -0.349 0.000 1.058 67 K CA -0.254 56.016 56.287 -0.029 0.000 0.953 67 K CB 0.358 32.800 32.500 -0.098 0.000 0.997 67 K HN 0.440 nan 8.250 nan 0.000 0.477 68 F N 5.373 124.981 119.950 -0.570 0.000 2.075 68 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 68 F C 1.698 176.950 175.800 -0.914 0.000 1.113 68 F CA 2.456 59.767 58.000 -1.149 0.000 1.218 68 F CB -0.295 38.413 39.000 -0.487 0.000 0.984 68 F HN 0.825 nan 8.300 nan 0.000 0.472 69 N N -0.467 117.970 118.700 -0.439 0.000 2.205 69 N HA -0.232 4.508 4.740 -0.000 0.000 0.186 69 N C 1.475 176.681 175.510 -0.507 0.000 1.015 69 N CA 1.834 54.636 53.050 -0.413 0.000 0.862 69 N CB -0.608 37.785 38.487 -0.158 0.000 0.986 69 N HN 0.528 nan 8.380 nan 0.000 0.429 70 E N -0.263 119.592 120.200 -0.576 0.000 2.051 70 E HA -0.097 4.253 4.350 -0.000 0.000 0.189 70 E C 1.601 178.033 176.600 -0.280 0.000 0.979 70 E CA 1.229 57.224 56.400 -0.675 0.000 0.803 70 E CB -0.227 28.847 29.700 -1.042 0.000 0.761 70 E HN 0.671 nan 8.360 nan 0.000 0.451 71 F N 0.994 120.850 119.950 -0.156 0.000 2.407 71 F HA 0.057 4.584 4.527 -0.000 0.000 0.299 71 F C 1.586 177.342 175.800 -0.073 0.000 1.097 71 F CA 0.919 58.918 58.000 -0.001 0.000 1.422 71 F CB -0.630 38.410 39.000 0.066 0.000 1.067 71 F HN -0.116 nan 8.300 nan 0.000 0.539 72 D N 0.542 120.716 120.400 -0.375 0.000 2.117 72 D HA -0.189 4.450 4.640 -0.000 0.000 0.198 72 D C 1.979 178.165 176.300 -0.191 0.000 0.982 72 D CA 1.339 55.110 54.000 -0.381 0.000 0.828 72 D CB -0.283 39.967 40.800 -0.917 0.000 0.967 72 D HN 0.141 nan 8.370 nan 0.000 0.464 73 N N -0.002 118.614 118.700 -0.141 0.000 2.061 73 N HA -0.154 4.586 4.740 -0.000 0.000 0.193 73 N C 2.006 177.566 175.510 0.083 0.000 1.030 73 N CA 0.895 53.948 53.050 0.005 0.000 0.856 73 N CB -0.310 38.242 38.487 0.109 0.000 1.023 73 N HN 0.318 nan 8.380 nan 0.000 0.424 74 L N 0.768 122.094 121.223 0.172 0.000 2.093 74 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 74 L C 2.687 179.654 176.870 0.161 0.000 1.085 74 L CA 0.763 55.764 54.840 0.267 0.000 0.755 74 L CB -0.315 41.934 42.059 0.316 0.000 0.904 74 L HN 0.171 nan 8.230 nan 0.000 0.435 75 R N 0.543 120.950 120.500 -0.155 0.000 2.080 75 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 75 R C 2.479 178.630 176.300 -0.249 0.000 1.137 75 R CA 1.634 57.366 56.100 -0.612 0.000 0.943 75 R CB -0.085 29.774 30.300 -0.735 0.000 0.846 75 R HN 0.274 nan 8.270 nan 0.000 0.431 76 R N -0.779 119.643 120.500 -0.130 0.000 2.096 76 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 76 R C 2.378 178.671 176.300 -0.011 0.000 1.127 76 R CA 1.241 57.302 56.100 -0.065 0.000 0.968 76 R CB -0.461 29.812 30.300 -0.045 0.000 0.861 76 R HN 0.396 nan 8.270 nan 0.000 0.440 77 G N 0.219 109.036 108.800 0.028 0.000 2.422 77 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 77 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 77 G C 1.479 176.397 174.900 0.030 0.000 1.146 77 G CA 0.810 45.938 45.100 0.047 0.000 0.769 77 G HN 0.451 nan 8.290 nan 0.000 0.547 78 G N 1.009 109.824 108.800 0.025 0.000 2.402 78 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 78 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 78 G C 1.772 176.701 174.900 0.050 0.000 1.162 78 G CA 0.759 45.831 45.100 -0.046 0.000 0.777 78 G HN 0.431 nan 8.290 nan 0.000 0.539 79 I N 0.284 120.869 120.570 0.026 0.000 2.226 79 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 79 I C 2.831 178.986 176.117 0.063 0.000 1.100 79 I CA 1.460 62.787 61.300 0.046 0.000 1.374 79 I CB -0.165 37.832 38.000 -0.006 0.000 1.057 79 I HN 0.196 nan 8.210 nan 0.000 0.413 80 Q N 1.011 120.840 119.800 0.049 0.000 2.061 80 Q HA -0.270 4.070 4.340 -0.000 0.000 0.204 80 Q C 2.086 178.120 176.000 0.057 0.000 0.984 80 Q CA 2.082 57.911 55.803 0.044 0.000 0.846 80 Q CB -0.590 28.173 28.738 0.041 0.000 0.902 80 Q HN 0.491 nan 8.270 nan 0.000 0.421 81 F N 0.176 120.086 119.950 -0.066 0.000 2.102 81 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 81 F C 1.952 177.695 175.800 -0.095 0.000 1.105 81 F CA 1.756 59.704 58.000 -0.087 0.000 1.239 81 F CB -0.729 38.182 39.000 -0.148 0.000 0.991 81 F HN 0.163 nan 8.300 nan 0.000 0.474 82 A N 0.156 122.989 122.820 0.022 0.000 1.865 82 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 82 A C 1.974 179.406 177.584 -0.254 0.000 1.191 82 A CA 2.090 54.006 52.037 -0.201 0.000 0.623 82 A CB -1.151 17.807 19.000 -0.071 0.000 0.826 82 A HN 0.463 nan 8.150 nan 0.000 0.444 83 D N -0.744 119.669 120.400 0.021 0.000 2.144 83 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 83 D C 2.022 178.350 176.300 0.046 0.000 0.984 83 D CA 1.765 55.852 54.000 0.146 0.000 0.834 83 D CB -0.619 40.256 40.800 0.126 0.000 0.955 83 D HN 0.411 nan 8.370 nan 0.000 0.465 84 T N 0.961 115.480 114.554 -0.059 0.000 2.737 84 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 84 T C 1.938 176.586 174.700 -0.088 0.000 1.038 84 T CA 0.743 62.806 62.100 -0.062 0.000 1.144 84 T CB 0.151 68.952 68.868 -0.113 0.000 0.866 84 T HN -0.004 nan 8.240 nan 0.000 0.434 85 R N 0.882 121.220 120.500 -0.271 0.000 2.083 85 R HA 0.007 4.347 4.340 -0.000 0.000 0.237 85 R C 2.812 179.107 176.300 -0.008 0.000 1.137 85 R CA 1.588 57.576 56.100 -0.186 0.000 0.951 85 R CB -1.457 28.566 30.300 -0.462 0.000 0.851 85 R HN 0.504 nan 8.270 nan 0.000 0.434 86 G N -0.368 108.383 108.800 -0.081 0.000 2.442 86 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.219 86 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.219 86 G C 1.462 176.453 174.900 0.152 0.000 1.141 86 G CA 0.840 45.987 45.100 0.079 0.000 0.763 86 G HN 0.393 nan 8.290 nan 0.000 0.554 87 Y N 1.680 121.988 120.300 0.012 0.000 2.286 87 Y HA 0.251 4.801 4.550 -0.000 0.000 0.293 87 Y C 2.806 178.654 175.900 -0.087 0.000 1.124 87 Y CA 0.958 59.049 58.100 -0.016 0.000 1.178 87 Y CB -0.184 38.262 38.460 -0.023 0.000 1.010 87 Y HN 0.227 nan 8.280 nan 0.000 0.536 88 A N -1.299 121.422 122.820 -0.164 0.000 2.016 88 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 88 A C 0.947 178.114 177.584 -0.695 0.000 1.162 88 A CA 1.200 52.964 52.037 -0.454 0.000 0.662 88 A CB -0.583 18.141 19.000 -0.460 0.000 0.812 88 A HN 0.537 nan 8.150 nan 0.000 0.450 89 Y N -1.445 118.781 120.300 -0.123 0.000 2.710 89 Y HA 0.506 5.056 4.550 -0.000 0.000 0.117 89 Y C 0.354 176.206 175.900 -0.080 0.000 0.875 89 Y CA -0.160 57.881 58.100 -0.098 0.000 1.795 89 Y CB -0.007 38.403 38.460 -0.083 0.000 1.154 89 Y HN 0.229 nan 8.280 nan 0.000 0.308 90 D N -1.795 118.701 120.400 0.160 0.000 2.570 90 D HA 0.348 4.988 4.640 -0.000 0.000 0.244 90 D C 0.344 176.725 176.300 0.134 0.000 1.178 90 D CA -0.527 53.531 54.000 0.097 0.000 0.881 90 D CB 1.451 42.290 40.800 0.066 0.000 1.453 90 D HN 0.150 nan 8.370 nan 0.000 0.447 91 R N 0.319 120.931 120.500 0.185 0.000 2.103 91 R HA -0.081 4.259 4.340 -0.000 0.000 0.242 91 R C 1.566 178.041 176.300 0.292 0.000 1.142 91 R CA 0.860 57.165 56.100 0.342 0.000 0.960 91 R CB -0.148 30.341 30.300 0.315 0.000 0.858 91 R HN 0.279 nan 8.270 nan 0.000 0.439 92 R N 0.960 121.556 120.500 0.160 0.000 2.285 92 R HA -0.066 4.274 4.340 -0.000 0.000 0.213 92 R C 0.894 177.239 176.300 0.075 0.000 1.068 92 R CA 0.893 57.044 56.100 0.084 0.000 1.004 92 R CB -0.226 30.043 30.300 -0.051 0.000 0.873 92 R HN 0.379 nan 8.270 nan 0.000 0.467 93 D N -0.084 120.350 120.400 0.058 0.000 2.348 93 D HA -0.002 4.638 4.640 -0.000 0.000 0.211 93 D C 0.159 176.439 176.300 -0.034 0.000 0.998 93 D CA 0.251 54.247 54.000 -0.006 0.000 0.873 93 D CB 0.598 41.374 40.800 -0.039 0.000 0.925 93 D HN -0.097 nan 8.370 nan 0.000 0.524 94 V N 2.004 121.900 119.914 -0.030 0.000 2.488 94 V HA 0.217 4.336 4.120 -0.000 0.000 0.277 94 V C 0.740 176.854 176.094 0.034 0.000 1.046 94 V CA -0.041 62.192 62.300 -0.111 0.000 0.986 94 V CB 1.181 32.710 31.823 -0.491 0.000 0.989 94 V HN 0.140 nan 8.190 nan 0.000 0.475 95 T N 1.219 115.796 114.554 0.038 0.000 2.906 95 T HA 0.565 4.915 4.350 -0.000 0.000 0.295 95 T C 1.164 175.911 174.700 0.079 0.000 1.075 95 T CA -0.004 62.148 62.100 0.087 0.000 1.005 95 T CB 1.857 70.767 68.868 0.071 0.000 1.136 95 T HN 0.627 nan 8.240 nan 0.000 0.498 96 G N 0.422 109.299 108.800 0.130 0.000 2.418 96 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 96 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 96 G C 1.442 176.301 174.900 -0.067 0.000 1.158 96 G CA 0.677 45.867 45.100 0.150 0.000 0.771 96 G HN 0.836 nan 8.290 nan 0.000 0.545 97 R N -0.045 120.376 120.500 -0.132 0.000 2.096 97 R HA -0.144 4.196 4.340 -0.000 0.000 0.240 97 R C 2.650 178.764 176.300 -0.309 0.000 1.139 97 R CA 2.030 57.866 56.100 -0.440 0.000 0.952 97 R CB -0.377 29.833 30.300 -0.150 0.000 0.854 97 R HN 0.497 nan 8.270 nan 0.000 0.436 98 Q N 0.158 119.875 119.800 -0.139 0.000 2.061 98 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 98 Q C 2.217 178.112 176.000 -0.175 0.000 0.984 98 Q CA 1.730 57.477 55.803 -0.093 0.000 0.846 98 Q CB -0.042 28.711 28.738 0.025 0.000 0.902 98 Q HN 0.352 nan 8.270 nan 0.000 0.421 99 L N -0.280 120.860 121.223 -0.139 0.000 2.056 99 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 99 L C 2.442 179.181 176.870 -0.218 0.000 1.078 99 L CA 1.195 55.897 54.840 -0.231 0.000 0.749 99 L CB -0.502 41.536 42.059 -0.035 0.000 0.901 99 L HN 0.260 nan 8.230 nan 0.000 0.433 100 A N -0.149 122.586 122.820 -0.142 0.000 1.908 100 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 100 A C 2.170 179.671 177.584 -0.138 0.000 1.181 100 A CA 2.108 54.086 52.037 -0.099 0.000 0.627 100 A CB -0.761 17.995 19.000 -0.406 0.000 0.818 100 A HN 0.489 nan 8.150 nan 0.000 0.445 101 N N 0.144 118.703 118.700 -0.236 0.000 2.069 101 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 101 N C 1.706 177.090 175.510 -0.210 0.000 1.031 101 N CA 1.753 54.685 53.050 -0.196 0.000 0.852 101 N CB -0.487 37.886 38.487 -0.189 0.000 1.018 101 N HN 0.207 nan 8.380 nan 0.000 0.423 102 V N 0.236 119.936 119.914 -0.357 0.000 2.548 102 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 102 V C 1.574 177.474 176.094 -0.323 0.000 1.055 102 V CA 1.273 63.284 62.300 -0.481 0.000 1.065 102 V CB -0.571 30.639 31.823 -1.022 0.000 0.681 102 V HN 0.252 nan 8.190 nan 0.000 0.462 103 Y N 0.601 120.786 120.300 -0.191 0.000 2.200 103 Y HA -0.070 4.480 4.550 -0.000 0.000 0.290 103 Y C 2.506 178.357 175.900 -0.082 0.000 1.137 103 Y CA 1.066 59.109 58.100 -0.096 0.000 1.163 103 Y CB -1.195 37.248 38.460 -0.029 0.000 0.988 103 Y HN 0.283 nan 8.280 nan 0.000 0.518 104 A N -0.064 122.793 122.820 0.061 0.000 1.865 104 A HA -0.326 3.994 4.320 -0.000 0.000 0.217 104 A C 2.265 179.835 177.584 -0.022 0.000 1.191 104 A CA 2.147 54.181 52.037 -0.004 0.000 0.623 104 A CB -0.981 17.994 19.000 -0.040 0.000 0.826 104 A HN 0.552 nan 8.150 nan 0.000 0.444 105 Q N -0.995 118.775 119.800 -0.050 0.000 2.084 105 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 105 Q C 2.025 178.004 176.000 -0.034 0.000 0.978 105 Q CA 2.133 57.905 55.803 -0.051 0.000 0.844 105 Q CB -0.335 28.354 28.738 -0.080 0.000 0.898 105 Q HN 0.594 nan 8.270 nan 0.000 0.426 106 T N 1.473 116.007 114.554 -0.033 0.000 2.674 106 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 106 T C 1.837 176.532 174.700 -0.010 0.000 1.039 106 T CA 1.265 63.353 62.100 -0.020 0.000 1.150 106 T CB -0.224 68.648 68.868 0.007 0.000 0.864 106 T HN 0.237 nan 8.240 nan 0.000 0.427 107 L N 0.646 121.887 121.223 0.029 0.000 2.131 107 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 107 L C 2.933 179.841 176.870 0.063 0.000 1.092 107 L CA 1.151 56.013 54.840 0.037 0.000 0.759 107 L CB -0.839 41.256 42.059 0.060 0.000 0.903 107 L HN 0.374 nan 8.230 nan 0.000 0.435 108 G N -0.918 107.902 108.800 0.033 0.000 2.446 108 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.217 108 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.217 108 G C 1.564 176.521 174.900 0.095 0.000 1.168 108 G CA 1.336 46.470 45.100 0.057 0.000 0.771 108 G HN 0.274 nan 8.290 nan 0.000 0.551 109 T N 1.279 115.855 114.554 0.038 0.000 2.708 109 T HA -0.039 4.311 4.350 -0.000 0.000 0.266 109 T C 2.404 177.113 174.700 0.015 0.000 1.037 109 T CA 0.995 63.107 62.100 0.020 0.000 1.146 109 T CB -0.175 68.686 68.868 -0.011 0.000 0.865 109 T HN 0.237 nan 8.240 nan 0.000 0.435 110 I N 0.354 120.912 120.570 -0.020 0.000 2.163 110 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 110 I C 2.124 178.263 176.117 0.037 0.000 1.085 110 I CA 1.426 62.681 61.300 -0.077 0.000 1.347 110 I CB -0.385 37.450 38.000 -0.274 0.000 1.044 110 I HN 0.156 nan 8.210 nan 0.000 0.408 111 F N 1.711 121.655 119.950 -0.010 0.000 2.216 111 F HA -0.259 4.268 4.527 -0.000 0.000 0.300 111 F C 2.640 178.464 175.800 0.040 0.000 1.085 111 F CA 2.017 60.049 58.000 0.053 0.000 1.326 111 F CB -0.303 38.754 39.000 0.093 0.000 1.027 111 F HN 0.142 nan 8.300 nan 0.000 0.497 112 T N -4.074 110.509 114.554 0.048 0.000 3.037 112 T HA 0.139 4.489 4.350 -0.000 0.000 0.251 112 T C 1.436 176.101 174.700 -0.058 0.000 1.079 112 T CA 0.768 62.847 62.100 -0.034 0.000 1.067 112 T CB 0.001 68.911 68.868 0.070 0.000 0.948 112 T HN 0.401 nan 8.240 nan 0.000 0.496 113 E N -0.009 120.167 120.200 -0.040 0.000 2.441 113 E HA 0.218 4.568 4.350 -0.000 0.000 0.212 113 E C 0.540 177.118 176.600 -0.038 0.000 0.840 113 E CA -0.267 56.112 56.400 -0.034 0.000 1.143 113 E CB 0.462 30.151 29.700 -0.018 0.000 1.153 113 E HN 0.333 nan 8.360 nan 0.000 0.539 114 Q N 0.559 120.334 119.800 -0.042 0.000 2.492 114 Q HA 0.148 4.487 4.340 -0.000 0.000 0.238 114 Q C 0.866 176.853 176.000 -0.022 0.000 1.045 114 Q CA 0.520 56.309 55.803 -0.023 0.000 0.934 114 Q CB 1.019 29.748 28.738 -0.015 0.000 1.276 114 Q HN 0.167 nan 8.270 nan 0.000 0.521 115 A N 2.873 125.693 122.820 0.000 0.000 1.933 115 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 115 A C 0.499 178.077 177.584 -0.011 0.000 1.175 115 A CA 1.518 53.552 52.037 -0.006 0.000 0.628 115 A CB -0.086 18.917 19.000 0.006 0.000 0.814 115 A HN 0.534 nan 8.150 nan 0.000 0.444 116 K N -0.304 120.107 120.400 0.020 0.000 2.422 116 K HA 0.480 4.800 4.320 -0.000 0.000 0.251 116 K C -3.236 173.411 176.600 0.078 0.000 0.933 116 K CA -2.469 53.832 56.287 0.023 0.000 0.798 116 K CB 1.910 34.432 32.500 0.037 0.000 1.238 116 K HN -0.093 nan 8.250 nan 0.000 0.428 117 P HA 0.008 nan 4.420 nan 0.000 0.269 117 P C -1.059 176.436 177.300 0.325 0.000 1.215 117 P CA -0.142 63.056 63.100 0.163 0.000 0.780 117 P CB 0.191 31.980 31.700 0.148 0.000 0.898 118 Y N 0.816 121.204 120.300 0.145 0.000 2.465 118 Y HA 0.056 4.606 4.550 -0.000 0.000 0.331 118 Y C 1.154 177.134 175.900 0.134 0.000 1.102 118 Y CA -0.197 57.977 58.100 0.123 0.000 1.358 118 Y CB -0.178 38.364 38.460 0.136 0.000 1.213 118 Y HN 0.393 nan 8.280 nan 0.000 0.525 119 E N 3.476 123.763 120.200 0.144 0.000 1.979 119 E HA 0.346 4.696 4.350 -0.000 0.000 0.285 119 E C -0.701 175.986 176.600 0.146 0.000 1.188 119 E CA -0.352 56.106 56.400 0.097 0.000 1.214 119 E CB 0.030 29.747 29.700 0.028 0.000 1.210 119 E HN 0.375 nan 8.360 nan 0.000 0.477 120 V N -1.453 118.597 119.914 0.226 0.000 3.114 120 V HA 0.586 4.706 4.120 -0.000 0.000 0.308 120 V C -0.897 175.307 176.094 0.182 0.000 1.168 120 V CA -1.024 61.411 62.300 0.226 0.000 1.015 120 V CB 2.469 34.460 31.823 0.281 0.000 1.050 120 V HN 0.304 nan 8.190 nan 0.000 0.433 121 E N 1.740 121.989 120.200 0.081 0.000 2.275 121 E HA 0.708 5.058 4.350 -0.000 0.000 0.270 121 E C -1.747 174.773 176.600 -0.133 0.000 0.882 121 E CA -0.753 55.650 56.400 0.005 0.000 0.758 121 E CB 2.205 31.917 29.700 0.020 0.000 1.195 121 E HN 0.833 nan 8.360 nan 0.000 0.419 122 L N 2.650 123.765 121.223 -0.179 0.000 2.342 122 L HA 0.630 4.970 4.340 -0.000 0.000 0.271 122 L C -0.620 176.096 176.870 -0.256 0.000 1.008 122 L CA -1.167 53.460 54.840 -0.355 0.000 0.818 122 L CB 1.896 43.695 42.059 -0.434 0.000 1.296 122 L HN 0.576 nan 8.230 nan 0.000 0.427 123 C N 3.036 122.142 119.300 -0.323 0.000 2.369 123 C HA 0.758 5.217 4.460 -0.000 0.000 0.322 123 C C -0.291 174.679 174.990 -0.032 0.000 1.258 123 C CA -0.332 58.628 59.018 -0.097 0.000 1.487 123 C CB 1.072 28.820 27.740 0.013 0.000 2.165 123 C HN 0.564 nan 8.230 nan 0.000 0.483 124 V N 5.774 125.780 119.914 0.154 0.000 2.417 124 V HA 0.823 4.943 4.120 -0.000 0.000 0.291 124 V C 0.497 176.805 176.094 0.357 0.000 1.024 124 V CA -0.029 62.446 62.300 0.291 0.000 0.861 124 V CB 1.364 33.390 31.823 0.339 0.000 0.985 124 V HN 1.160 nan 8.190 nan 0.000 0.436 125 A N 4.132 127.185 122.820 0.389 0.000 2.413 125 A HA 0.909 5.229 4.320 -0.000 0.000 0.307 125 A C -0.734 177.025 177.584 0.292 0.000 1.087 125 A CA -0.621 51.605 52.037 0.315 0.000 0.750 125 A CB 1.808 20.990 19.000 0.305 0.000 1.296 125 A HN 0.818 nan 8.150 nan 0.000 0.423 126 E N 0.586 120.905 120.200 0.198 0.000 2.292 126 E HA 0.583 4.933 4.350 -0.000 0.000 0.272 126 E C -1.159 175.491 176.600 0.083 0.000 0.881 126 E CA -0.701 55.795 56.400 0.161 0.000 0.754 126 E CB 2.130 31.936 29.700 0.177 0.000 1.201 126 E HN 0.855 nan 8.360 nan 0.000 0.425 127 V N 0.353 120.299 119.914 0.052 0.000 3.103 127 V HA 0.921 5.041 4.120 -0.000 0.000 0.318 127 V C 0.221 176.298 176.094 -0.027 0.000 1.114 127 V CA -0.584 61.720 62.300 0.007 0.000 1.020 127 V CB 1.196 33.021 31.823 0.002 0.000 1.085 127 V HN 0.834 nan 8.190 nan 0.000 0.446 128 A N 0.678 123.487 122.820 -0.017 0.000 2.466 128 A HA 0.346 4.666 4.320 -0.000 0.000 0.238 128 A C 0.397 177.973 177.584 -0.013 0.000 1.074 128 A CA -0.185 51.856 52.037 0.007 0.000 0.774 128 A CB -0.481 18.530 19.000 0.019 0.000 1.015 128 A HN 0.994 nan 8.150 nan 0.000 0.498 129 H N -0.459 118.657 119.070 0.076 0.000 2.679 129 H HA 0.043 4.599 4.556 -0.000 0.000 0.369 129 H C -0.371 175.023 175.328 0.111 0.000 1.178 129 H CA 0.567 56.679 56.048 0.107 0.000 1.419 129 H CB 0.344 30.167 29.762 0.102 0.000 1.458 129 H HN 0.675 nan 8.280 nan 0.000 0.605 130 Y N 0.649 121.040 120.300 0.152 0.000 2.881 130 Y HA -0.019 4.531 4.550 -0.000 0.000 0.335 130 Y C 1.351 177.297 175.900 0.076 0.000 1.263 130 Y CA 1.388 59.541 58.100 0.087 0.000 1.572 130 Y CB -0.138 38.366 38.460 0.075 0.000 1.237 130 Y HN 0.961 nan 8.280 nan 0.000 0.568 131 G N 3.758 112.237 108.800 -0.535 0.000 2.148 131 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 131 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 131 G C -0.023 174.791 174.900 -0.144 0.000 0.981 131 G CA 0.240 45.096 45.100 -0.407 0.000 0.670 131 G HN 0.629 nan 8.290 nan 0.000 0.528 132 E N 0.277 120.438 120.200 -0.065 0.000 2.222 132 E HA 0.583 4.933 4.350 -0.000 0.000 0.267 132 E C -0.072 176.514 176.600 -0.022 0.000 0.963 132 E CA -0.190 56.204 56.400 -0.011 0.000 0.837 132 E CB 1.176 30.912 29.700 0.059 0.000 1.183 132 E HN 0.282 nan 8.360 nan 0.000 0.403 133 T N 0.239 114.786 114.554 -0.012 0.000 2.756 133 T HA 0.549 4.899 4.350 -0.000 0.000 0.290 133 T C -0.379 174.322 174.700 0.002 0.000 0.985 133 T CA -0.917 61.175 62.100 -0.014 0.000 0.955 133 T CB 0.909 69.766 68.868 -0.018 0.000 0.930 133 T HN 0.379 nan 8.240 nan 0.000 0.451 134 K N 2.545 122.946 120.400 0.001 0.000 2.575 134 K HA 0.248 4.567 4.320 -0.000 0.000 0.255 134 K C -0.680 175.918 176.600 -0.003 0.000 0.953 134 K CA -0.671 55.622 56.287 0.010 0.000 0.840 134 K CB 1.872 34.393 32.500 0.035 0.000 1.303 134 K HN 0.555 nan 8.250 nan 0.000 0.438 135 R N 3.567 124.062 120.500 -0.008 0.000 2.585 135 R HA 0.061 4.401 4.340 -0.000 0.000 0.275 135 R C -2.156 174.129 176.300 -0.024 0.000 1.018 135 R CA -1.088 55.001 56.100 -0.018 0.000 1.072 135 R CB 0.059 30.343 30.300 -0.026 0.000 0.953 135 R HN 0.392 nan 8.270 nan 0.000 0.419 136 P HA -0.045 nan 4.420 nan 0.000 0.268 136 P C -0.959 176.301 177.300 -0.067 0.000 1.208 136 P CA 0.386 63.466 63.100 -0.034 0.000 0.777 136 P CB 0.557 32.235 31.700 -0.037 0.000 0.875 137 E N 1.156 121.315 120.200 -0.067 0.000 2.222 137 E HA 0.492 4.842 4.350 -0.000 0.000 0.267 137 E C -0.850 175.609 176.600 -0.234 0.000 0.884 137 E CA -0.638 55.646 56.400 -0.193 0.000 0.764 137 E CB 1.305 30.926 29.700 -0.132 0.000 1.169 137 E HN 0.298 nan 8.360 nan 0.000 0.413 138 L N 3.334 124.317 121.223 -0.399 0.000 2.356 138 L HA 0.502 4.842 4.340 -0.000 0.000 0.277 138 L C -1.206 175.378 176.870 -0.477 0.000 0.996 138 L CA -0.897 53.774 54.840 -0.282 0.000 0.822 138 L CB 0.748 42.697 42.059 -0.183 0.000 1.256 138 L HN 0.508 nan 8.230 nan 0.000 0.413 139 Y N 2.031 122.336 120.300 0.008 0.000 2.429 139 Y HA 0.571 5.121 4.550 -0.000 0.000 0.342 139 Y C -0.065 175.824 175.900 -0.019 0.000 1.004 139 Y CA -0.772 57.323 58.100 -0.007 0.000 1.075 139 Y CB 1.926 40.398 38.460 0.019 0.000 1.214 139 Y HN 0.425 nan 8.280 nan 0.000 0.455 140 R N 3.599 124.158 120.500 0.097 0.000 2.393 140 R HA 0.612 4.952 4.340 -0.000 0.000 0.315 140 R C -2.026 174.279 176.300 0.008 0.000 0.952 140 R CA -0.707 55.406 56.100 0.020 0.000 0.842 140 R CB 0.761 31.046 30.300 -0.025 0.000 1.163 140 R HN 0.775 nan 8.270 nan 0.000 0.450 141 I N 3.512 124.068 120.570 -0.023 0.000 2.406 141 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 141 I C 0.731 176.801 176.117 -0.078 0.000 0.999 141 I CA -0.355 60.919 61.300 -0.042 0.000 1.124 141 I CB 2.046 40.039 38.000 -0.012 0.000 1.289 141 I HN 0.626 nan 8.210 nan 0.000 0.441 142 T N 1.298 115.773 114.554 -0.132 0.000 2.910 142 T HA 0.308 4.658 4.350 -0.000 0.000 0.279 142 T C 1.166 175.739 174.700 -0.212 0.000 0.989 142 T CA -0.358 61.628 62.100 -0.189 0.000 0.968 142 T CB 0.516 69.174 68.868 -0.349 0.000 1.135 142 T HN 0.573 nan 8.240 nan 0.000 0.562 143 Y N 0.386 120.655 120.300 -0.051 0.000 2.384 143 Y HA -0.005 4.545 4.550 -0.000 0.000 0.289 143 Y C 1.618 177.434 175.900 -0.141 0.000 1.152 143 Y CA 1.205 59.300 58.100 -0.008 0.000 1.258 143 Y CB -0.960 37.542 38.460 0.071 0.000 0.979 143 Y HN 0.648 nan 8.280 nan 0.000 0.549 144 D N -0.747 119.223 120.400 -0.715 0.000 2.349 144 D HA 0.183 4.823 4.640 -0.000 0.000 0.214 144 D C 1.754 177.830 176.300 -0.374 0.000 1.063 144 D CA 0.466 53.967 54.000 -0.833 0.000 0.847 144 D CB 0.063 40.109 40.800 -1.256 0.000 0.933 144 D HN 0.526 nan 8.370 nan 0.000 0.513 145 G N -0.010 108.643 108.800 -0.245 0.000 2.175 145 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 145 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 145 G C 0.316 175.131 174.900 -0.141 0.000 0.982 145 G CA 0.142 45.164 45.100 -0.130 0.000 0.641 145 G HN 0.391 nan 8.290 nan 0.000 0.527 146 S N 0.065 115.637 115.700 -0.214 0.000 2.560 146 S HA 0.534 5.004 4.470 -0.000 0.000 0.284 146 S C 0.210 174.740 174.600 -0.118 0.000 1.327 146 S CA 0.658 58.756 58.200 -0.169 0.000 1.055 146 S CB 1.516 64.586 63.200 -0.217 0.000 0.868 146 S HN 0.904 nan 8.310 nan 0.000 0.506 147 I N 1.288 121.814 120.570 -0.073 0.000 2.686 147 I HA 0.734 4.904 4.170 -0.000 0.000 0.295 147 I C -1.160 174.954 176.117 -0.005 0.000 1.114 147 I CA -0.664 60.620 61.300 -0.027 0.000 1.038 147 I CB 1.617 39.609 38.000 -0.013 0.000 1.238 147 I HN 0.691 nan 8.210 nan 0.000 0.420 148 A N 4.677 127.514 122.820 0.028 0.000 2.488 148 A HA 0.601 4.921 4.320 -0.000 0.000 0.298 148 A C -1.816 175.790 177.584 0.036 0.000 1.044 148 A CA -0.639 51.405 52.037 0.011 0.000 0.693 148 A CB 1.382 20.357 19.000 -0.043 0.000 1.272 148 A HN 0.751 nan 8.150 nan 0.000 0.402 149 D N 1.540 121.938 120.400 -0.003 0.000 2.177 149 D HA 0.541 5.181 4.640 -0.000 0.000 0.247 149 D C -0.475 175.686 176.300 -0.232 0.000 1.063 149 D CA -0.241 53.649 54.000 -0.183 0.000 0.867 149 D CB 1.076 41.706 40.800 -0.282 0.000 1.168 149 D HN 0.251 nan 8.370 nan 0.000 0.445 150 E N 2.393 122.413 120.200 -0.301 0.000 2.195 150 E HA 0.264 4.614 4.350 -0.000 0.000 0.271 150 E C -1.788 174.589 176.600 -0.372 0.000 0.923 150 E CA -2.018 54.189 56.400 -0.321 0.000 0.790 150 E CB 1.704 31.213 29.700 -0.319 0.000 1.155 150 E HN 0.313 nan 8.360 nan 0.000 0.402 151 P HA 0.052 nan 4.420 nan 0.000 0.219 151 P C 0.555 177.492 177.300 -0.605 0.000 1.154 151 P CA 1.271 64.022 63.100 -0.582 0.000 0.826 151 P CB 0.415 31.624 31.700 -0.819 0.000 0.795 152 H N -2.806 116.066 119.070 -0.331 0.000 2.545 152 H HA 0.322 4.878 4.556 -0.000 0.000 0.251 152 H C 0.264 175.385 175.328 -0.345 0.000 0.934 152 H CA -0.137 55.685 56.048 -0.377 0.000 1.116 152 H CB 0.441 29.836 29.762 -0.611 0.000 1.439 152 H HN 0.088 nan 8.280 nan 0.000 0.445 153 F N -1.327 118.461 119.950 -0.270 0.000 2.713 153 F HA 0.658 5.185 4.527 -0.000 0.000 0.311 153 F C -1.976 173.737 175.800 -0.144 0.000 1.141 153 F CA -1.476 56.394 58.000 -0.217 0.000 0.939 153 F CB 1.198 40.038 39.000 -0.267 0.000 1.325 153 F HN -0.305 nan 8.300 nan 0.000 0.453 154 V N 2.095 122.104 119.914 0.158 0.000 2.709 154 V HA 0.725 4.844 4.120 -0.000 0.000 0.308 154 V C -1.063 175.118 176.094 0.145 0.000 1.062 154 V CA -0.805 61.544 62.300 0.083 0.000 0.901 154 V CB 1.919 33.750 31.823 0.014 0.000 1.003 154 V HN 0.813 nan 8.190 nan 0.000 0.425 155 V N 5.722 125.710 119.914 0.124 0.000 2.540 155 V HA 0.658 4.778 4.120 -0.000 0.000 0.302 155 V C -0.289 175.831 176.094 0.043 0.000 1.035 155 V CA -0.404 61.949 62.300 0.088 0.000 0.873 155 V CB 1.784 33.669 31.823 0.102 0.000 0.992 155 V HN 0.879 nan 8.190 nan 0.000 0.428 156 M N 2.746 122.360 119.600 0.023 0.000 2.484 156 M HA 0.785 5.265 4.480 -0.000 0.000 0.289 156 M C 0.138 176.443 176.300 0.009 0.000 1.206 156 M CA -0.336 54.968 55.300 0.006 0.000 0.892 156 M CB 2.503 35.084 32.600 -0.031 0.000 1.712 156 M HN 0.974 nan 8.290 nan 0.000 0.462 157 G N 0.841 109.654 108.800 0.023 0.000 2.716 157 G HA2 0.310 4.269 3.960 -0.000 0.000 0.686 157 G HA3 0.310 4.269 3.960 -0.000 0.000 0.686 157 G C 0.149 175.069 174.900 0.033 0.000 1.337 157 G CA -0.135 44.984 45.100 0.032 0.000 0.829 157 G HN 1.617 nan 8.290 nan 0.000 0.599 158 G N 0.026 108.848 108.800 0.037 0.000 2.634 158 G HA2 0.196 4.156 3.960 -0.000 0.000 0.309 158 G HA3 0.196 4.156 3.960 -0.000 0.000 0.309 158 G C 0.948 175.866 174.900 0.029 0.000 1.265 158 G CA 1.800 46.919 45.100 0.032 0.000 0.998 158 G HN 2.844 nan 8.290 nan 0.000 0.551 159 T N -1.943 112.626 114.554 0.024 0.000 2.891 159 T HA 0.546 4.896 4.350 -0.000 0.000 0.315 159 T C 1.571 176.284 174.700 0.022 0.000 1.054 159 T CA 0.858 62.971 62.100 0.022 0.000 0.958 159 T CB 0.780 69.658 68.868 0.017 0.000 1.008 159 T HN 1.576 nan 8.240 nan 0.000 0.521 160 T N 0.379 114.950 114.554 0.028 0.000 2.867 160 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 160 T C 1.603 176.323 174.700 0.033 0.000 1.057 160 T CA 1.070 63.189 62.100 0.033 0.000 1.136 160 T CB -0.333 68.559 68.868 0.040 0.000 0.874 160 T HN 0.548 nan 8.240 nan 0.000 0.466 161 E N 2.586 122.803 120.200 0.030 0.000 2.077 161 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 161 E C -0.547 176.066 176.600 0.022 0.000 0.989 161 E CA 1.257 57.675 56.400 0.029 0.000 0.800 161 E CB -1.193 28.522 29.700 0.025 0.000 0.746 161 E HN 0.424 nan 8.360 nan 0.000 0.452 162 P HA -0.068 nan 4.420 nan 0.000 0.217 162 P C 1.163 178.459 177.300 -0.007 0.000 1.151 162 P CA 1.259 64.361 63.100 0.004 0.000 0.828 162 P CB -0.013 31.688 31.700 0.002 0.000 0.788 163 I N -0.790 119.775 120.570 -0.007 0.000 2.233 163 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 163 I C 2.332 178.419 176.117 -0.049 0.000 1.093 163 I CA 1.347 62.630 61.300 -0.029 0.000 1.380 163 I CB -0.951 37.039 38.000 -0.016 0.000 1.067 163 I HN -0.117 nan 8.210 nan 0.000 0.413 164 A N 1.229 124.055 122.820 0.009 0.000 1.902 164 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 164 A C 2.081 179.691 177.584 0.043 0.000 1.181 164 A CA 1.788 53.869 52.037 0.072 0.000 0.623 164 A CB -0.639 18.451 19.000 0.149 0.000 0.818 164 A HN 0.396 nan 8.150 nan 0.000 0.443 165 N N 0.622 119.338 118.700 0.027 0.000 2.084 165 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 165 N C 1.944 177.445 175.510 -0.016 0.000 1.030 165 N CA 1.663 54.726 53.050 0.022 0.000 0.849 165 N CB -0.710 37.788 38.487 0.017 0.000 1.012 165 N HN 0.448 nan 8.380 nan 0.000 0.423 166 A N 1.327 124.120 122.820 -0.045 0.000 1.917 166 A HA -0.129 4.190 4.320 -0.000 0.000 0.219 166 A C 2.123 179.637 177.584 -0.118 0.000 1.182 166 A CA 1.133 53.129 52.037 -0.067 0.000 0.633 166 A CB -0.620 18.339 19.000 -0.068 0.000 0.819 166 A HN 0.129 nan 8.150 nan 0.000 0.448 167 L N -0.307 120.774 121.223 -0.236 0.000 2.017 167 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 167 L C 2.319 179.032 176.870 -0.263 0.000 1.073 167 L CA 2.257 56.817 54.840 -0.465 0.000 0.745 167 L CB -1.222 40.104 42.059 -1.221 0.000 0.894 167 L HN 0.471 nan 8.230 nan 0.000 0.432 168 K N -0.557 119.800 120.400 -0.072 0.000 2.286 168 K HA -0.255 4.065 4.320 -0.000 0.000 0.203 168 K C 1.962 178.619 176.600 0.094 0.000 1.045 168 K CA 1.599 57.985 56.287 0.164 0.000 0.935 168 K CB 0.209 32.819 32.500 0.183 0.000 0.737 168 K HN 0.307 nan 8.250 nan 0.000 0.460 169 E N -0.470 119.747 120.200 0.027 0.000 2.057 169 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 169 E C 1.535 178.140 176.600 0.009 0.000 0.969 169 E CA 1.380 57.790 56.400 0.017 0.000 0.812 169 E CB 0.118 29.817 29.700 -0.003 0.000 0.777 169 E HN 0.230 nan 8.360 nan 0.000 0.455 170 S N -1.002 114.691 115.700 -0.012 0.000 2.535 170 S HA 0.051 4.521 4.470 -0.000 0.000 0.214 170 S C 0.356 174.941 174.600 -0.024 0.000 0.980 170 S CA -0.597 57.586 58.200 -0.028 0.000 0.907 170 S CB -0.420 62.751 63.200 -0.049 0.000 0.790 170 S HN 0.338 nan 8.310 nan 0.000 0.510 171 Y N 3.160 123.396 120.300 -0.106 0.000 2.569 171 Y HA 0.463 5.013 4.550 -0.000 0.000 0.332 171 Y C 0.057 175.916 175.900 -0.068 0.000 1.120 171 Y CA -0.590 57.455 58.100 -0.092 0.000 1.416 171 Y CB 0.050 38.474 38.460 -0.060 0.000 1.210 171 Y HN 0.334 nan 8.280 nan 0.000 0.528 172 A N 6.280 128.614 122.820 -0.809 0.000 2.331 172 A HA 0.356 4.676 4.320 -0.000 0.000 0.320 172 A C -0.553 176.451 177.584 -0.967 0.000 1.138 172 A CA -0.916 50.730 52.037 -0.652 0.000 0.790 172 A CB 0.608 19.412 19.000 -0.327 0.000 1.206 172 A HN 0.841 nan 8.150 nan 0.000 0.470 173 E N 1.978 121.825 120.200 -0.589 0.000 2.414 173 E HA 0.063 4.412 4.350 -0.000 0.000 0.263 173 E C -0.123 176.385 176.600 -0.153 0.000 1.000 173 E CA 0.210 56.452 56.400 -0.264 0.000 0.914 173 E CB 0.121 29.797 29.700 -0.040 0.000 0.948 173 E HN 0.651 nan 8.360 nan 0.000 0.444 174 N N 0.605 119.281 118.700 -0.040 0.000 2.747 174 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 174 N C -0.879 174.627 175.510 -0.006 0.000 1.107 174 N CA 0.837 53.884 53.050 -0.004 0.000 0.707 174 N CB -1.614 36.865 38.487 -0.013 0.000 1.054 174 N HN 0.510 nan 8.380 nan 0.000 0.555 175 A N 0.373 123.175 122.820 -0.030 0.000 2.406 175 A HA 0.463 4.783 4.320 -0.000 0.000 0.243 175 A C 1.102 178.742 177.584 0.093 0.000 1.082 175 A CA 0.415 52.438 52.037 -0.024 0.000 0.786 175 A CB 0.311 19.250 19.000 -0.101 0.000 1.029 175 A HN 0.548 nan 8.150 nan 0.000 0.495 176 S N 0.640 116.366 115.700 0.044 0.000 2.600 176 S HA 0.205 4.675 4.470 -0.000 0.000 0.265 176 S C 1.108 175.710 174.600 0.002 0.000 1.325 176 S CA 0.035 58.281 58.200 0.077 0.000 1.002 176 S CB 0.399 63.613 63.200 0.023 0.000 0.921 176 S HN 1.158 nan 8.310 nan 0.000 0.554 177 L N 1.821 123.042 121.223 -0.004 0.000 2.013 177 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 177 L C 2.514 179.260 176.870 -0.208 0.000 1.073 177 L CA 2.513 57.199 54.840 -0.257 0.000 0.753 177 L CB -1.912 40.092 42.059 -0.092 0.000 0.890 177 L HN 0.981 nan 8.230 nan 0.000 0.432 178 T N -0.580 113.913 114.554 -0.102 0.000 2.708 178 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 178 T C 1.544 176.189 174.700 -0.092 0.000 1.037 178 T CA 1.521 63.571 62.100 -0.084 0.000 1.146 178 T CB -0.393 68.445 68.868 -0.049 0.000 0.865 178 T HN 0.399 nan 8.240 nan 0.000 0.435 179 D N 1.274 121.623 120.400 -0.085 0.000 2.117 179 D HA 0.008 4.648 4.640 -0.000 0.000 0.198 179 D C 2.423 178.658 176.300 -0.108 0.000 0.982 179 D CA 1.217 55.166 54.000 -0.085 0.000 0.828 179 D CB -0.455 40.301 40.800 -0.073 0.000 0.967 179 D HN 0.397 nan 8.370 nan 0.000 0.464 180 A N 1.024 123.756 122.820 -0.148 0.000 1.877 180 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 180 A C 2.167 179.659 177.584 -0.153 0.000 1.186 180 A CA 1.056 52.993 52.037 -0.167 0.000 0.620 180 A CB -0.778 18.041 19.000 -0.302 0.000 0.822 180 A HN 0.229 nan 8.150 nan 0.000 0.443 181 L N -0.205 120.913 121.223 -0.174 0.000 2.012 181 L HA -0.150 4.189 4.340 -0.000 0.000 0.210 181 L C 2.430 179.248 176.870 -0.086 0.000 1.073 181 L CA 2.425 57.189 54.840 -0.127 0.000 0.748 181 L CB -0.731 41.257 42.059 -0.118 0.000 0.891 181 L HN 0.454 nan 8.230 nan 0.000 0.431 182 R N -0.622 119.830 120.500 -0.080 0.000 2.073 182 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 182 R C 2.386 178.648 176.300 -0.062 0.000 1.134 182 R CA 1.935 57.997 56.100 -0.062 0.000 0.952 182 R CB -0.347 29.919 30.300 -0.057 0.000 0.850 182 R HN 0.433 nan 8.270 nan 0.000 0.433 183 I N 0.489 121.017 120.570 -0.071 0.000 2.151 183 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 183 I C 2.509 178.582 176.117 -0.073 0.000 1.080 183 I CA 1.567 62.825 61.300 -0.070 0.000 1.339 183 I CB -0.408 37.551 38.000 -0.069 0.000 1.039 183 I HN 0.327 nan 8.210 nan 0.000 0.409 184 A N 0.224 123.001 122.820 -0.071 0.000 1.855 184 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 184 A C 2.405 179.956 177.584 -0.054 0.000 1.191 184 A CA 1.659 53.655 52.037 -0.068 0.000 0.613 184 A CB -1.001 17.964 19.000 -0.059 0.000 0.829 184 A HN 0.228 nan 8.150 nan 0.000 0.442 185 V N 0.013 119.899 119.914 -0.047 0.000 2.392 185 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 185 V C 3.030 179.103 176.094 -0.035 0.000 1.059 185 V CA 2.015 64.294 62.300 -0.034 0.000 1.051 185 V CB -1.239 30.565 31.823 -0.031 0.000 0.658 185 V HN 0.630 nan 8.190 nan 0.000 0.455 186 A N 0.015 122.809 122.820 -0.042 0.000 1.855 186 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 186 A C 2.460 180.017 177.584 -0.044 0.000 1.191 186 A CA 1.986 53.999 52.037 -0.040 0.000 0.613 186 A CB -0.923 18.051 19.000 -0.043 0.000 0.829 186 A HN 0.573 nan 8.150 nan 0.000 0.442 187 A N -0.860 121.924 122.820 -0.061 0.000 1.948 187 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 187 A C 2.055 179.609 177.584 -0.050 0.000 1.177 187 A CA 1.835 53.829 52.037 -0.072 0.000 0.636 187 A CB -0.536 18.393 19.000 -0.119 0.000 0.815 187 A HN 0.442 nan 8.150 nan 0.000 0.449 188 L N -0.215 120.984 121.223 -0.040 0.000 2.093 188 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 188 L C 2.547 179.408 176.870 -0.016 0.000 1.085 188 L CA 1.579 56.405 54.840 -0.023 0.000 0.755 188 L CB -0.733 41.316 42.059 -0.016 0.000 0.904 188 L HN 0.366 nan 8.230 nan 0.000 0.435 189 R N -0.345 120.143 120.500 -0.019 0.000 2.083 189 R HA -0.084 4.256 4.340 -0.000 0.000 0.237 189 R C 1.326 177.619 176.300 -0.011 0.000 1.137 189 R CA 0.860 56.952 56.100 -0.014 0.000 0.951 189 R CB -0.824 29.466 30.300 -0.016 0.000 0.851 189 R HN 0.407 nan 8.270 nan 0.000 0.434 204 G N 0.599 109.399 108.800 -0.001 0.000 2.613 204 G HA2 0.497 4.456 3.960 -0.000 0.000 0.303 204 G HA3 0.497 4.456 3.960 -0.000 0.000 0.303 204 G C 0.972 175.873 174.900 0.002 0.000 1.312 204 G CA -0.385 44.714 45.100 -0.001 0.000 1.036 204 G HN 0.125 nan 8.290 nan 0.000 0.513 205 V N 0.780 120.695 119.914 0.001 0.000 2.453 205 V HA -0.228 3.892 4.120 -0.000 0.000 0.252 205 V C 3.143 179.242 176.094 0.009 0.000 1.068 205 V CA 2.567 64.869 62.300 0.005 0.000 1.070 205 V CB -0.824 31.001 31.823 0.004 0.000 0.664 205 V HN 0.785 nan 8.190 nan 0.000 0.461 206 A N 0.015 122.839 122.820 0.007 0.000 2.119 206 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 206 A C 2.133 179.723 177.584 0.010 0.000 1.153 206 A CA 1.485 53.527 52.037 0.008 0.000 0.692 206 A CB -0.242 18.761 19.000 0.005 0.000 0.799 206 A HN 0.701 nan 8.150 nan 0.000 0.458 207 S N -1.666 114.040 115.700 0.010 0.000 2.730 207 S HA 0.562 5.032 4.470 -0.000 0.000 0.244 207 S C -0.081 174.529 174.600 0.018 0.000 1.022 207 S CA -0.482 57.726 58.200 0.013 0.000 1.014 207 S CB -0.231 62.974 63.200 0.009 0.000 0.963 207 S HN 0.223 nan 8.310 nan 0.000 0.540 208 L N 1.619 122.853 121.223 0.019 0.000 2.362 208 L HA 0.601 4.941 4.340 -0.000 0.000 0.271 208 L C -0.448 176.443 176.870 0.035 0.000 1.002 208 L CA -0.480 54.375 54.840 0.025 0.000 0.818 208 L CB 2.271 44.339 42.059 0.016 0.000 1.298 208 L HN 0.253 nan 8.230 nan 0.000 0.420 209 E N 2.436 122.666 120.200 0.048 0.000 2.145 209 E HA 0.575 4.925 4.350 -0.000 0.000 0.270 209 E C -1.752 174.891 176.600 0.072 0.000 0.906 209 E CA -0.542 55.897 56.400 0.065 0.000 0.761 209 E CB 1.945 31.695 29.700 0.083 0.000 1.116 209 E HN 0.308 nan 8.360 nan 0.000 0.408 210 V N 2.704 122.656 119.914 0.062 0.000 2.735 210 V HA 0.885 5.005 4.120 -0.000 0.000 0.310 210 V C -0.534 175.585 176.094 0.042 0.000 1.061 210 V CA -0.458 61.878 62.300 0.059 0.000 0.913 210 V CB 1.548 33.384 31.823 0.021 0.000 1.005 210 V HN 0.852 nan 8.190 nan 0.000 0.428 211 A N 3.244 126.103 122.820 0.065 0.000 2.610 211 A HA 0.966 5.286 4.320 -0.000 0.000 0.291 211 A C -1.145 176.460 177.584 0.035 0.000 1.086 211 A CA -0.315 51.680 52.037 -0.070 0.000 0.677 211 A CB 2.127 20.976 19.000 -0.251 0.000 1.278 211 A HN 1.734 nan 8.150 nan 0.000 0.414 212 V N -1.515 118.344 119.914 -0.093 0.000 3.040 212 V HA 0.791 4.911 4.120 -0.000 0.000 0.312 212 V C -0.799 175.340 176.094 0.076 0.000 1.115 212 V CA -0.901 61.438 62.300 0.066 0.000 0.998 212 V CB 1.704 33.593 31.823 0.110 0.000 1.042 212 V HN 0.804 nan 8.190 nan 0.000 0.433 213 L N 2.735 124.075 121.223 0.196 0.000 2.270 213 L HA 0.453 4.793 4.340 -0.000 0.000 0.286 213 L C -0.366 176.568 176.870 0.106 0.000 1.059 213 L CA -0.070 54.889 54.840 0.199 0.000 0.839 213 L CB 0.709 42.914 42.059 0.243 0.000 1.221 213 L HN 0.767 nan 8.230 nan 0.000 0.431 214 D N 2.871 123.326 120.400 0.090 0.000 2.411 214 D HA 0.233 4.872 4.640 -0.000 0.000 0.225 214 D C 0.919 177.252 176.300 0.055 0.000 1.156 214 D CA -0.216 53.821 54.000 0.062 0.000 0.874 214 D CB 1.876 42.718 40.800 0.070 0.000 1.034 214 D HN 0.537 nan 8.370 nan 0.000 0.502 215 A N 4.355 127.180 122.820 0.009 0.000 2.178 215 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 215 A C 1.879 179.520 177.584 0.095 0.000 1.157 215 A CA 0.660 52.713 52.037 0.026 0.000 0.689 215 A CB -0.272 18.706 19.000 -0.037 0.000 0.787 215 A HN 0.544 nan 8.150 nan 0.000 0.465 216 N N 0.037 118.799 118.700 0.103 0.000 2.463 216 N HA -0.027 4.713 4.740 -0.000 0.000 0.181 216 N C 0.215 175.897 175.510 0.286 0.000 1.078 216 N CA 0.150 53.313 53.050 0.189 0.000 0.902 216 N CB -0.111 38.445 38.487 0.115 0.000 0.970 216 N HN 0.261 nan 8.380 nan 0.000 0.451 217 R N 0.864 121.470 120.500 0.177 0.000 2.594 217 R HA 0.119 4.459 4.340 -0.000 0.000 0.272 217 R C -1.465 174.864 176.300 0.048 0.000 1.074 217 R CA -1.416 54.736 56.100 0.088 0.000 1.105 217 R CB -0.270 30.070 30.300 0.065 0.000 1.008 217 R HN 0.090 nan 8.270 nan 0.000 0.472 218 P HA -0.071 nan 4.420 nan 0.000 0.214 218 P C 0.937 178.196 177.300 -0.067 0.000 1.162 218 P CA 1.385 64.258 63.100 -0.379 0.000 0.879 218 P CB 0.358 31.836 31.700 -0.371 0.000 0.786 219 R N -1.833 118.654 120.500 -0.021 0.000 2.502 219 R HA 0.236 4.576 4.340 -0.000 0.000 0.174 219 R C 0.319 176.643 176.300 0.041 0.000 1.201 219 R CA -0.121 55.999 56.100 0.033 0.000 1.151 219 R CB 0.447 30.752 30.300 0.008 0.000 1.202 219 R HN -0.134 nan 8.270 nan 0.000 0.509 220 R N 1.071 121.587 120.500 0.027 0.000 2.248 220 R HA 0.235 4.575 4.340 -0.000 0.000 0.337 220 R C 0.320 176.679 176.300 0.099 0.000 1.085 220 R CA 0.178 56.311 56.100 0.054 0.000 0.934 220 R CB 1.443 31.771 30.300 0.047 0.000 1.034 220 R HN 0.374 nan 8.270 nan 0.000 0.465 221 A N 4.333 127.230 122.820 0.128 0.000 2.067 221 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 221 A C 0.530 178.227 177.584 0.188 0.000 1.156 221 A CA 0.231 52.352 52.037 0.140 0.000 0.683 221 A CB 0.015 19.092 19.000 0.128 0.000 0.808 221 A HN 0.636 nan 8.150 nan 0.000 0.455 222 F N 2.128 122.137 119.950 0.098 0.000 2.504 222 F HA 0.432 4.959 4.527 -0.000 0.000 0.369 222 F C 0.673 176.533 175.800 0.101 0.000 1.082 222 F CA -0.325 57.750 58.000 0.125 0.000 1.216 222 F CB 0.506 39.577 39.000 0.117 0.000 1.108 222 F HN 0.319 nan 8.300 nan 0.000 0.554 223 R N 5.673 125.903 120.500 -0.450 0.000 2.548 223 R HA 0.511 4.851 4.340 -0.000 0.000 0.280 223 R C -1.485 174.562 176.300 -0.422 0.000 1.061 223 R CA -1.064 54.863 56.100 -0.288 0.000 0.915 223 R CB 1.298 31.553 30.300 -0.075 0.000 1.210 223 R HN 0.605 nan 8.270 nan 0.000 0.442 224 R N 2.808 123.158 120.500 -0.249 0.000 2.441 224 R HA 0.401 4.741 4.340 -0.000 0.000 0.284 224 R C -0.176 176.086 176.300 -0.062 0.000 1.070 224 R CA -0.408 55.606 56.100 -0.142 0.000 1.047 224 R CB 0.961 31.268 30.300 0.012 0.000 1.016 224 R HN 0.518 nan 8.270 nan 0.000 0.477 225 I N 2.478 123.022 120.570 -0.043 0.000 2.355 225 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 225 I C 0.209 176.326 176.117 -0.001 0.000 0.999 225 I CA -0.420 60.867 61.300 -0.020 0.000 1.163 225 I CB 1.596 39.581 38.000 -0.025 0.000 1.316 225 I HN 0.707 nan 8.210 nan 0.000 0.454 226 T N 1.422 115.980 114.554 0.006 0.000 2.864 226 T HA 0.771 5.121 4.350 -0.000 0.000 0.299 226 T C 0.385 175.092 174.700 0.010 0.000 1.166 226 T CA -0.002 62.106 62.100 0.014 0.000 1.007 226 T CB 1.874 70.757 68.868 0.024 0.000 1.219 226 T HN 0.986 nan 8.240 nan 0.000 0.506 227 G N 2.122 110.929 108.800 0.011 0.000 2.622 227 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.307 227 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.307 227 G C 1.380 176.283 174.900 0.005 0.000 1.226 227 G CA 1.956 47.061 45.100 0.008 0.000 0.997 227 G HN 2.151 nan 8.290 nan 0.000 0.551 228 S N 0.651 116.354 115.700 0.004 0.000 2.368 228 S HA 0.134 4.604 4.470 -0.000 0.000 0.225 228 S C 2.735 177.335 174.600 0.000 0.000 1.030 228 S CA 2.700 60.902 58.200 0.002 0.000 0.999 228 S CB -0.835 62.367 63.200 0.003 0.000 0.844 228 S HN 2.106 nan 8.310 nan 0.000 0.459 229 A N 2.156 124.976 122.820 0.001 0.000 1.865 229 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 229 A C 2.290 179.871 177.584 -0.006 0.000 1.191 229 A CA 1.802 53.839 52.037 -0.001 0.000 0.623 229 A CB -1.077 17.923 19.000 -0.000 0.000 0.826 229 A HN 0.548 nan 8.150 nan 0.000 0.444 230 L N -0.380 120.840 121.223 -0.005 0.000 2.046 230 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 230 L C 2.525 179.389 176.870 -0.010 0.000 1.077 230 L CA 2.734 57.569 54.840 -0.009 0.000 0.747 230 L CB -0.808 41.249 42.059 -0.003 0.000 0.896 230 L HN 0.570 nan 8.230 nan 0.000 0.432 231 Q N -0.382 119.414 119.800 -0.006 0.000 2.124 231 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 231 Q C 2.129 178.123 176.000 -0.010 0.000 0.977 231 Q CA 2.062 57.861 55.803 -0.007 0.000 0.850 231 Q CB -0.351 28.384 28.738 -0.004 0.000 0.901 231 Q HN 0.581 nan 8.270 nan 0.000 0.429 232 A N -0.058 122.757 122.820 -0.009 0.000 1.902 232 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 232 A C 1.893 179.468 177.584 -0.015 0.000 1.181 232 A CA 1.403 53.434 52.037 -0.010 0.000 0.623 232 A CB -0.653 18.343 19.000 -0.007 0.000 0.818 232 A HN 0.434 nan 8.150 nan 0.000 0.443 233 L N -0.674 120.538 121.223 -0.019 0.000 2.083 233 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 233 L C 1.144 177.995 176.870 -0.031 0.000 1.083 233 L CA 0.805 55.627 54.840 -0.029 0.000 0.752 233 L CB -1.299 40.737 42.059 -0.037 0.000 0.899 233 L HN 0.231 nan 8.230 nan 0.000 0.433 234 L N 0.000 121.207 121.223 -0.026 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 234 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502