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 1zbq_1_D DATA FIRST_RESID 3 DATA SEQUENCE SPLRFDGRVV LVTGAGAGLG RAYALAFAER GALVVVNDLG GDFKGVGKGS DATA SEQUENCE LAADKVVEEI RRRGGKAVAN YDSVEEGEKV VKTALDAFGR IDVVVNNAGI DATA SEQUENCE LRDRSFARIS DEDWDIIHRV HLRGSFQVTR AAWEHMKKQK YGRIIMTSSA DATA SEQUENCE SGIYGNFGQA NYSAAKLGLL GLANSLAIEG RKSNIHCNTI APNAGSRMTQ DATA SEQUENCE TVMPEDLVEA LKPEYVAPLV LWLCHESCEE NGGLFEVGAG WIGKLRWERT DATA SEQUENCE LGAIVRQKNH PMTPEAVKAN WKKICDFENA SKPQSIQEST GSIIEVLSKI DATA SEQUENCE DS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.576 174.600 -0.040 0.000 1.055 3 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 3 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 4 P HA 0.291 nan 4.420 nan 0.000 0.268 4 P C -0.977 176.307 177.300 -0.027 0.000 1.205 4 P CA -0.336 62.751 63.100 -0.021 0.000 0.771 4 P CB 0.270 31.973 31.700 0.005 0.000 0.858 5 L N 3.746 124.937 121.223 -0.053 0.000 2.342 5 L HA 0.233 4.573 4.340 -0.000 0.000 0.285 5 L C 1.155 178.064 176.870 0.066 0.000 1.095 5 L CA -0.278 54.485 54.840 -0.127 0.000 0.843 5 L CB -0.005 41.901 42.059 -0.255 0.000 1.201 5 L HN 0.223 nan 8.230 nan 0.000 0.445 6 R N 2.717 123.268 120.500 0.085 0.000 2.758 6 R HA 0.451 4.791 4.340 -0.000 0.000 0.265 6 R C -0.413 175.799 176.300 -0.147 0.000 1.016 6 R CA -0.602 55.552 56.100 0.090 0.000 1.040 6 R CB 1.235 31.573 30.300 0.063 0.000 1.152 6 R HN 0.379 nan 8.270 nan 0.000 0.503 7 F N -0.402 119.617 119.950 0.115 0.000 2.815 7 F HA 0.186 4.713 4.527 -0.000 0.000 0.323 7 F C -0.009 175.786 175.800 -0.008 0.000 1.151 7 F CA -0.515 57.527 58.000 0.069 0.000 1.191 7 F CB 0.685 39.788 39.000 0.171 0.000 1.069 7 F HN 0.213 nan 8.300 nan 0.000 0.514 8 D N 1.044 121.494 120.400 0.083 0.000 2.531 8 D HA 0.181 4.821 4.640 -0.000 0.000 0.239 8 D C 1.387 177.664 176.300 -0.038 0.000 1.144 8 D CA 1.596 55.607 54.000 0.018 0.000 0.869 8 D CB 1.008 41.810 40.800 0.003 0.000 1.160 8 D HN 0.568 nan 8.370 nan 0.000 0.484 9 G N 2.599 111.362 108.800 -0.063 0.000 2.184 9 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.264 9 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.264 9 G C 0.300 175.127 174.900 -0.121 0.000 0.975 9 G CA -0.162 44.879 45.100 -0.099 0.000 0.642 9 G HN 0.441 nan 8.290 nan 0.000 0.536 10 R N 0.216 120.662 120.500 -0.090 0.000 2.265 10 R HA 0.515 4.855 4.340 -0.000 0.000 0.319 10 R C 0.056 176.278 176.300 -0.131 0.000 1.006 10 R CA -0.616 55.438 56.100 -0.077 0.000 0.880 10 R CB 1.578 31.904 30.300 0.044 0.000 1.077 10 R HN 0.138 nan 8.270 nan 0.000 0.454 11 V N 4.253 124.083 119.914 -0.139 0.000 2.408 11 V HA 0.190 4.310 4.120 -0.000 0.000 0.267 11 V C 0.244 176.245 176.094 -0.155 0.000 1.047 11 V CA -0.485 61.708 62.300 -0.178 0.000 0.937 11 V CB 1.401 33.175 31.823 -0.081 0.000 0.999 11 V HN 0.356 nan 8.190 nan 0.000 0.472 12 V N 6.754 126.529 119.914 -0.233 0.000 2.409 12 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 12 V C -0.332 175.617 176.094 -0.241 0.000 1.020 12 V CA -0.600 61.490 62.300 -0.349 0.000 0.848 12 V CB 1.693 33.080 31.823 -0.726 0.000 0.990 12 V HN 0.698 nan 8.190 nan 0.000 0.430 13 L N 7.063 128.182 121.223 -0.173 0.000 2.275 13 L HA 0.717 5.057 4.340 -0.000 0.000 0.288 13 L C -0.523 176.301 176.870 -0.077 0.000 1.046 13 L CA 0.217 55.004 54.840 -0.089 0.000 0.805 13 L CB 1.599 43.632 42.059 -0.044 0.000 1.193 13 L HN 0.439 nan 8.230 nan 0.000 0.426 14 V N 3.889 123.792 119.914 -0.019 0.000 2.407 14 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 14 V C 0.239 176.364 176.094 0.053 0.000 1.018 14 V CA -0.389 61.948 62.300 0.061 0.000 0.842 14 V CB 1.490 33.400 31.823 0.146 0.000 0.996 14 V HN 0.896 nan 8.190 nan 0.000 0.426 15 T N 0.903 115.491 114.554 0.057 0.000 2.910 15 T HA 0.536 4.885 4.350 -0.000 0.000 0.293 15 T C 1.035 175.760 174.700 0.041 0.000 1.015 15 T CA 0.410 62.530 62.100 0.034 0.000 1.094 15 T CB 1.341 70.222 68.868 0.022 0.000 0.968 15 T HN 1.970 nan 8.240 nan 0.000 0.521 16 G N 1.366 110.178 108.800 0.020 0.000 2.295 16 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.287 16 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.287 16 G C 0.674 175.579 174.900 0.009 0.000 1.055 16 G CA 0.001 45.109 45.100 0.014 0.000 0.922 16 G HN 1.576 nan 8.290 nan 0.000 0.503 17 A N -0.527 122.302 122.820 0.015 0.000 2.278 17 A HA 0.581 4.901 4.320 -0.000 0.000 0.212 17 A C 2.286 179.870 177.584 0.001 0.000 1.213 17 A CA 1.535 53.579 52.037 0.010 0.000 0.840 17 A CB -0.070 18.951 19.000 0.035 0.000 0.866 17 A HN 1.440 nan 8.150 nan 0.000 0.489 18 G N -0.911 107.893 108.800 0.007 0.000 2.511 18 G HA2 0.388 4.348 3.960 -0.000 0.000 0.217 18 G HA3 0.388 4.348 3.960 -0.000 0.000 0.217 18 G C 0.534 175.431 174.900 -0.004 0.000 1.133 18 G CA 1.030 46.138 45.100 0.013 0.000 0.792 18 G HN 0.990 nan 8.290 nan 0.000 0.539 19 A N -2.618 120.188 122.820 -0.023 0.000 2.588 19 A HA 0.763 5.083 4.320 -0.000 0.000 0.290 19 A C 0.834 178.371 177.584 -0.079 0.000 1.136 19 A CA 0.287 52.299 52.037 -0.040 0.000 0.681 19 A CB 0.317 19.304 19.000 -0.022 0.000 1.282 19 A HN 1.767 nan 8.150 nan 0.000 0.421 20 G N -0.685 108.060 108.800 -0.091 0.000 2.611 20 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.301 20 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.301 20 G C 1.035 175.812 174.900 -0.204 0.000 1.233 20 G CA 0.781 45.809 45.100 -0.120 0.000 0.993 20 G HN 1.389 nan 8.290 nan 0.000 0.553 21 L N 1.331 122.396 121.223 -0.263 0.000 2.017 21 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 21 L C 3.352 179.621 176.870 -1.001 0.000 1.073 21 L CA 2.077 56.582 54.840 -0.558 0.000 0.745 21 L CB -0.937 40.880 42.059 -0.403 0.000 0.894 21 L HN 0.763 nan 8.230 nan 0.000 0.432 22 G N -0.472 107.992 108.800 -0.561 0.000 2.418 22 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 22 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 22 G C 1.712 176.502 174.900 -0.184 0.000 1.158 22 G CA 0.811 45.716 45.100 -0.325 0.000 0.771 22 G HN 0.273 nan 8.290 nan 0.000 0.545 23 R N 0.625 121.030 120.500 -0.159 0.000 2.080 23 R HA -0.013 4.327 4.340 -0.000 0.000 0.236 23 R C 2.865 179.118 176.300 -0.080 0.000 1.137 23 R CA 1.653 57.705 56.100 -0.080 0.000 0.943 23 R CB -0.529 29.729 30.300 -0.070 0.000 0.846 23 R HN 0.258 nan 8.270 nan 0.000 0.431 24 A N 0.454 123.178 122.820 -0.159 0.000 1.917 24 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 24 A C 1.971 179.562 177.584 0.013 0.000 1.182 24 A CA 1.488 53.462 52.037 -0.105 0.000 0.633 24 A CB -0.849 18.062 19.000 -0.149 0.000 0.819 24 A HN 0.495 nan 8.150 nan 0.000 0.448 25 Y N -0.190 120.104 120.300 -0.010 0.000 2.097 25 Y HA -0.110 4.440 4.550 -0.000 0.000 0.282 25 Y C 3.003 178.963 175.900 0.100 0.000 1.152 25 Y CA 0.315 58.414 58.100 -0.002 0.000 1.136 25 Y CB -1.486 37.055 38.460 0.135 0.000 0.975 25 Y HN 0.325 nan 8.280 nan 0.000 0.498 26 A N 0.356 123.345 122.820 0.282 0.000 1.877 26 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 26 A C 2.402 180.073 177.584 0.145 0.000 1.186 26 A CA 1.673 53.845 52.037 0.225 0.000 0.620 26 A CB -1.196 17.878 19.000 0.122 0.000 0.822 26 A HN 0.447 nan 8.150 nan 0.000 0.443 27 L N -0.819 120.450 121.223 0.076 0.000 2.012 27 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 27 L C 3.103 179.985 176.870 0.021 0.000 1.073 27 L CA 1.269 56.133 54.840 0.039 0.000 0.748 27 L CB -0.672 41.394 42.059 0.011 0.000 0.891 27 L HN 0.445 nan 8.230 nan 0.000 0.431 28 A N -0.332 122.476 122.820 -0.021 0.000 1.930 28 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 28 A C 2.093 179.580 177.584 -0.162 0.000 1.175 28 A CA 1.258 53.232 52.037 -0.106 0.000 0.627 28 A CB -0.770 18.124 19.000 -0.176 0.000 0.815 28 A HN 0.285 nan 8.150 nan 0.000 0.443 29 F N 0.163 120.036 119.950 -0.128 0.000 2.075 29 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 29 F C 2.866 178.592 175.800 -0.123 0.000 1.113 29 F CA 1.155 58.998 58.000 -0.261 0.000 1.218 29 F CB -0.275 38.555 39.000 -0.283 0.000 0.984 29 F HN 0.273 nan 8.300 nan 0.000 0.472 30 A N 0.305 123.205 122.820 0.133 0.000 1.933 30 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 30 A C 2.012 179.635 177.584 0.065 0.000 1.175 30 A CA 1.835 53.918 52.037 0.076 0.000 0.628 30 A CB -1.016 18.019 19.000 0.058 0.000 0.814 30 A HN 0.580 nan 8.150 nan 0.000 0.444 31 E N -0.278 119.956 120.200 0.056 0.000 2.333 31 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 31 E C 1.386 178.032 176.600 0.077 0.000 1.007 31 E CA 0.977 57.407 56.400 0.051 0.000 0.845 31 E CB -0.157 29.563 29.700 0.032 0.000 0.766 31 E HN 0.560 nan 8.360 nan 0.000 0.507 32 R N -0.442 120.130 120.500 0.120 0.000 2.609 32 R HA 0.215 4.555 4.340 -0.000 0.000 0.326 32 R C 0.437 176.868 176.300 0.219 0.000 1.090 32 R CA 0.392 56.610 56.100 0.197 0.000 1.072 32 R CB 0.915 31.415 30.300 0.333 0.000 1.330 32 R HN 0.345 nan 8.270 nan 0.000 0.572 33 G N 0.252 109.133 108.800 0.135 0.000 2.141 33 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.242 33 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.242 33 G C 0.243 175.184 174.900 0.069 0.000 0.982 33 G CA 0.014 45.167 45.100 0.089 0.000 0.662 33 G HN 0.494 nan 8.290 nan 0.000 0.527 34 A N 0.042 122.923 122.820 0.102 0.000 2.407 34 A HA 0.658 4.978 4.320 -0.000 0.000 0.248 34 A C 0.699 178.202 177.584 -0.135 0.000 1.082 34 A CA 0.006 52.053 52.037 0.017 0.000 0.785 34 A CB 0.297 19.312 19.000 0.025 0.000 1.020 34 A HN 0.932 nan 8.150 nan 0.000 0.489 35 L N 3.007 124.042 121.223 -0.313 0.000 2.261 35 L HA 0.331 4.671 4.340 -0.000 0.000 0.289 35 L C -0.645 175.931 176.870 -0.491 0.000 1.059 35 L CA -0.495 53.947 54.840 -0.663 0.000 0.816 35 L CB 0.662 41.927 42.059 -1.324 0.000 1.191 35 L HN 0.368 nan 8.230 nan 0.000 0.431 36 V N 4.603 124.392 119.914 -0.208 0.000 2.398 36 V HA 0.271 4.391 4.120 -0.000 0.000 0.286 36 V C 0.262 176.420 176.094 0.106 0.000 1.026 36 V CA -0.638 61.630 62.300 -0.053 0.000 0.868 36 V CB 2.133 33.953 31.823 -0.005 0.000 0.982 36 V HN 0.401 nan 8.190 nan 0.000 0.443 37 V N 6.089 126.051 119.914 0.080 0.000 2.385 37 V HA 0.239 4.359 4.120 -0.000 0.000 0.269 37 V C 0.162 176.263 176.094 0.011 0.000 1.043 37 V CA -0.447 61.896 62.300 0.070 0.000 0.906 37 V CB 1.449 33.300 31.823 0.047 0.000 0.995 37 V HN 0.604 nan 8.190 nan 0.000 0.467 38 V N 6.261 126.173 119.914 -0.004 0.000 2.322 38 V HA 0.227 4.347 4.120 -0.000 0.000 0.258 38 V C 0.538 176.597 176.094 -0.057 0.000 1.074 38 V CA -0.342 61.950 62.300 -0.014 0.000 0.909 38 V CB 0.630 32.451 31.823 -0.003 0.000 1.090 38 V HN 0.927 nan 8.190 nan 0.000 0.486 39 N N 4.335 123.013 118.700 -0.036 0.000 2.456 39 N HA 0.273 5.013 4.740 -0.000 0.000 0.288 39 N C -1.404 174.100 175.510 -0.010 0.000 1.059 39 N CA -0.189 52.833 53.050 -0.047 0.000 0.946 39 N CB 1.866 40.334 38.487 -0.033 0.000 1.150 39 N HN 0.632 nan 8.380 nan 0.000 0.479 40 D N 3.446 123.849 120.400 0.005 0.000 2.878 40 D HA 0.058 4.698 4.640 -0.000 0.000 0.211 40 D C 0.657 177.007 176.300 0.083 0.000 1.271 40 D CA -0.519 53.507 54.000 0.043 0.000 0.845 40 D CB 1.649 42.479 40.800 0.051 0.000 1.679 40 D HN 0.393 nan 8.370 nan 0.000 0.536 41 L N 3.366 124.628 121.223 0.065 0.000 2.201 41 L HA 0.168 4.508 4.340 -0.000 0.000 0.212 41 L C 1.574 178.490 176.870 0.077 0.000 1.105 41 L CA 2.531 57.415 54.840 0.074 0.000 0.775 41 L CB -0.313 41.773 42.059 0.044 0.000 0.913 41 L HN 0.888 nan 8.230 nan 0.000 0.440 42 G N -1.601 107.240 108.800 0.068 0.000 2.137 42 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.237 42 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.237 42 G C 0.567 175.493 174.900 0.044 0.000 1.002 42 G CA 0.221 45.357 45.100 0.060 0.000 0.702 42 G HN 0.861 nan 8.290 nan 0.000 0.515 43 G N -0.489 108.336 108.800 0.042 0.000 2.642 43 G HA2 0.666 4.626 3.960 -0.000 0.000 0.291 43 G HA3 0.666 4.626 3.960 -0.000 0.000 0.291 43 G C 0.106 175.038 174.900 0.053 0.000 1.345 43 G CA 0.330 45.452 45.100 0.036 0.000 1.043 43 G HN 0.649 nan 8.290 nan 0.000 0.528 44 D N -2.063 118.365 120.400 0.045 0.000 2.411 44 D HA 0.210 4.850 4.640 -0.000 0.000 0.251 44 D C 0.957 177.312 176.300 0.092 0.000 1.201 44 D CA -0.836 53.214 54.000 0.083 0.000 0.996 44 D CB 0.451 41.281 40.800 0.051 0.000 1.101 44 D HN 0.353 nan 8.370 nan 0.000 0.504 45 F N -1.970 117.990 119.950 0.016 0.000 2.802 45 F HA 0.295 4.822 4.527 -0.000 0.000 0.300 45 F C 1.088 176.907 175.800 0.032 0.000 1.168 45 F CA -0.118 57.895 58.000 0.023 0.000 1.433 45 F CB -0.100 38.911 39.000 0.019 0.000 1.115 45 F HN 0.092 nan 8.300 nan 0.000 0.582 46 K N 0.758 120.858 120.400 -0.500 0.000 2.373 46 K HA 0.354 4.674 4.320 -0.000 0.000 0.202 46 K C 1.126 177.634 176.600 -0.152 0.000 1.025 46 K CA 0.342 56.391 56.287 -0.397 0.000 1.115 46 K CB 0.597 32.804 32.500 -0.489 0.000 0.858 46 K HN 0.406 nan 8.250 nan 0.000 0.525 47 G N 1.329 110.079 108.800 -0.082 0.000 2.137 47 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.237 47 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.237 47 G C -0.119 174.765 174.900 -0.026 0.000 1.002 47 G CA -0.169 44.913 45.100 -0.030 0.000 0.702 47 G HN 0.115 nan 8.290 nan 0.000 0.515 48 V N 0.217 120.109 119.914 -0.038 0.000 2.459 48 V HA 0.902 5.022 4.120 -0.000 0.000 0.295 48 V C 0.983 177.073 176.094 -0.007 0.000 1.029 48 V CA 0.598 62.884 62.300 -0.023 0.000 0.874 48 V CB 0.934 32.736 31.823 -0.035 0.000 0.985 48 V HN 2.081 nan 8.190 nan 0.000 0.438 49 G N 3.952 112.752 108.800 0.000 0.000 2.655 49 G HA2 0.074 4.034 3.960 -0.000 0.000 0.680 49 G HA3 0.074 4.034 3.960 -0.000 0.000 0.680 49 G C -0.929 173.978 174.900 0.012 0.000 1.302 49 G CA -0.108 44.996 45.100 0.006 0.000 0.872 49 G HN 1.219 nan 8.290 nan 0.000 0.540 50 K N -0.594 119.813 120.400 0.011 0.000 2.589 50 K HA 0.689 5.009 4.320 -0.000 0.000 0.265 50 K C -0.401 176.200 176.600 0.002 0.000 0.935 50 K CA -0.055 56.240 56.287 0.014 0.000 0.850 50 K CB 1.468 33.976 32.500 0.013 0.000 1.372 50 K HN 2.478 nan 8.250 nan 0.000 0.420 51 G N 0.688 109.491 108.800 0.005 0.000 2.579 51 G HA2 0.305 4.265 3.960 -0.000 0.000 0.292 51 G HA3 0.305 4.265 3.960 -0.000 0.000 0.292 51 G C -0.392 174.490 174.900 -0.030 0.000 1.484 51 G CA -0.608 44.477 45.100 -0.026 0.000 0.813 51 G HN 0.398 nan 8.290 nan 0.000 0.515 52 S N -0.138 115.482 115.700 -0.134 0.000 2.470 52 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 52 S C 2.510 177.121 174.600 0.017 0.000 1.006 52 S CA 1.270 59.336 58.200 -0.224 0.000 0.934 52 S CB -0.262 62.631 63.200 -0.513 0.000 0.778 52 S HN 0.704 nan 8.310 nan 0.000 0.517 53 L N 0.966 122.192 121.223 0.005 0.000 2.093 53 L HA 0.204 4.544 4.340 -0.000 0.000 0.208 53 L C 2.268 179.175 176.870 0.061 0.000 1.085 53 L CA 1.603 56.462 54.840 0.032 0.000 0.755 53 L CB -1.254 40.811 42.059 0.011 0.000 0.904 53 L HN 0.133 nan 8.230 nan 0.000 0.435 54 A N 0.648 123.508 122.820 0.067 0.000 1.865 54 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 54 A C 2.558 180.189 177.584 0.078 0.000 1.191 54 A CA 2.427 54.502 52.037 0.064 0.000 0.623 54 A CB -1.249 17.787 19.000 0.060 0.000 0.826 54 A HN 0.603 nan 8.150 nan 0.000 0.444 55 A N -0.482 122.414 122.820 0.126 0.000 1.897 55 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 55 A C 1.772 179.421 177.584 0.108 0.000 1.181 55 A CA 1.776 53.876 52.037 0.105 0.000 0.620 55 A CB -0.576 18.475 19.000 0.085 0.000 0.821 55 A HN 0.443 nan 8.150 nan 0.000 0.443 56 D N 0.020 120.523 120.400 0.171 0.000 2.123 56 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 56 D C 1.887 178.232 176.300 0.075 0.000 0.992 56 D CA 1.329 55.409 54.000 0.134 0.000 0.833 56 D CB -0.238 40.642 40.800 0.135 0.000 0.954 56 D HN 0.466 nan 8.370 nan 0.000 0.455 57 K N 0.125 120.561 120.400 0.060 0.000 2.103 57 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 57 K C 2.084 178.704 176.600 0.034 0.000 1.048 57 K CA 0.676 56.986 56.287 0.039 0.000 0.930 57 K CB 0.007 32.525 32.500 0.030 0.000 0.716 57 K HN 0.036 nan 8.250 nan 0.000 0.444 58 V N 0.532 120.467 119.914 0.036 0.000 2.488 58 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 58 V C 2.187 178.301 176.094 0.034 0.000 1.046 58 V CA 1.080 63.398 62.300 0.028 0.000 1.053 58 V CB -0.036 31.801 31.823 0.024 0.000 0.679 58 V HN 0.061 nan 8.190 nan 0.000 0.458 59 V N -0.131 119.806 119.914 0.039 0.000 2.287 59 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 59 V C 2.685 178.804 176.094 0.041 0.000 1.053 59 V CA 1.952 64.277 62.300 0.042 0.000 1.027 59 V CB -0.544 31.304 31.823 0.041 0.000 0.646 59 V HN 0.534 nan 8.190 nan 0.000 0.447 60 E N -0.037 120.187 120.200 0.040 0.000 2.038 60 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 60 E C 2.247 178.864 176.600 0.028 0.000 1.000 60 E CA 1.514 57.935 56.400 0.034 0.000 0.803 60 E CB -0.320 29.399 29.700 0.031 0.000 0.750 60 E HN 0.682 nan 8.360 nan 0.000 0.448 61 E N 0.299 120.514 120.200 0.026 0.000 2.070 61 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 61 E C 2.328 178.942 176.600 0.024 0.000 1.004 61 E CA 1.025 57.437 56.400 0.021 0.000 0.805 61 E CB -0.239 29.471 29.700 0.016 0.000 0.744 61 E HN 0.261 nan 8.360 nan 0.000 0.451 62 I N 0.586 121.174 120.570 0.029 0.000 2.163 62 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 62 I C 2.613 178.750 176.117 0.034 0.000 1.085 62 I CA 1.242 62.562 61.300 0.034 0.000 1.347 62 I CB -0.249 37.776 38.000 0.042 0.000 1.044 62 I HN 0.061 nan 8.210 nan 0.000 0.408 63 R N 0.235 120.757 120.500 0.036 0.000 2.081 63 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 63 R C 2.459 178.776 176.300 0.028 0.000 1.131 63 R CA 1.112 57.233 56.100 0.035 0.000 0.960 63 R CB -0.307 30.016 30.300 0.037 0.000 0.856 63 R HN 0.330 nan 8.270 nan 0.000 0.436 64 R N 0.377 120.892 120.500 0.025 0.000 2.127 64 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 64 R C 1.931 178.242 176.300 0.019 0.000 1.134 64 R CA 1.290 57.403 56.100 0.020 0.000 0.975 64 R CB -0.084 30.226 30.300 0.018 0.000 0.865 64 R HN 0.157 nan 8.270 nan 0.000 0.447 65 R N -0.873 119.640 120.500 0.021 0.000 2.313 65 R HA 0.051 4.391 4.340 -0.000 0.000 0.199 65 R C 0.870 177.183 176.300 0.022 0.000 0.958 65 R CA 0.543 56.655 56.100 0.020 0.000 1.047 65 R CB 0.586 30.899 30.300 0.020 0.000 0.955 65 R HN 0.407 nan 8.270 nan 0.000 0.481 66 G N -0.170 108.645 108.800 0.024 0.000 2.141 66 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.242 66 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.242 66 G C 0.317 175.233 174.900 0.027 0.000 0.982 66 G CA -0.195 44.919 45.100 0.024 0.000 0.662 66 G HN 0.537 nan 8.290 nan 0.000 0.527 67 G N -0.675 108.143 108.800 0.030 0.000 2.535 67 G HA2 0.624 4.584 3.960 -0.000 0.000 0.303 67 G HA3 0.624 4.584 3.960 -0.000 0.000 0.303 67 G C -0.256 174.665 174.900 0.035 0.000 1.237 67 G CA -0.683 44.436 45.100 0.030 0.000 0.986 67 G HN 0.373 nan 8.290 nan 0.000 0.494 68 K N -0.249 120.166 120.400 0.026 0.000 2.323 68 K HA 0.662 4.982 4.320 -0.000 0.000 0.259 68 K C -0.563 176.081 176.600 0.074 0.000 0.947 68 K CA -0.342 55.976 56.287 0.052 0.000 0.819 68 K CB 2.124 34.637 32.500 0.022 0.000 1.109 68 K HN 0.646 nan 8.250 nan 0.000 0.429 69 A N 1.805 124.719 122.820 0.157 0.000 2.606 69 A HA 0.727 5.047 4.320 -0.000 0.000 0.293 69 A C -1.759 175.938 177.584 0.189 0.000 1.082 69 A CA -0.711 51.435 52.037 0.180 0.000 0.685 69 A CB 1.931 20.986 19.000 0.092 0.000 1.284 69 A HN 0.427 nan 8.150 nan 0.000 0.408 70 V N 0.100 120.107 119.914 0.154 0.000 3.007 70 V HA 0.844 4.964 4.120 -0.000 0.000 0.311 70 V C -0.077 175.983 176.094 -0.057 0.000 1.120 70 V CA 0.016 62.319 62.300 0.006 0.000 0.980 70 V CB 2.022 33.763 31.823 -0.137 0.000 1.033 70 V HN 2.046 nan 8.190 nan 0.000 0.429 71 A N 4.145 126.876 122.820 -0.147 0.000 2.306 71 A HA 0.708 5.028 4.320 -0.000 0.000 0.314 71 A C -0.365 176.908 177.584 -0.518 0.000 1.164 71 A CA -0.548 51.304 52.037 -0.309 0.000 0.822 71 A CB 0.601 19.399 19.000 -0.337 0.000 1.130 71 A HN 0.843 nan 8.150 nan 0.000 0.496 72 N N 1.465 119.858 118.700 -0.511 0.000 2.258 72 N HA 0.344 5.084 4.740 -0.000 0.000 0.299 72 N C -0.991 174.225 175.510 -0.490 0.000 1.047 72 N CA -0.304 52.443 53.050 -0.506 0.000 0.814 72 N CB 1.250 39.605 38.487 -0.219 0.000 1.413 72 N HN 0.597 nan 8.380 nan 0.000 0.478 73 Y N 0.072 120.370 120.300 -0.004 0.000 2.467 73 Y HA 0.238 4.788 4.550 -0.000 0.000 0.250 73 Y C 0.106 176.005 175.900 -0.001 0.000 1.155 73 Y CA -0.651 57.448 58.100 -0.001 0.000 1.249 73 Y CB 0.585 39.044 38.460 -0.003 0.000 1.146 73 Y HN 0.296 nan 8.280 nan 0.000 0.524 74 D N 0.555 121.006 120.400 0.085 0.000 2.339 74 D HA 0.008 4.648 4.640 -0.000 0.000 0.245 74 D C 0.063 176.387 176.300 0.040 0.000 1.115 74 D CA 0.009 54.045 54.000 0.059 0.000 0.917 74 D CB 1.601 42.419 40.800 0.029 0.000 1.192 74 D HN -0.039 nan 8.370 nan 0.000 0.428 75 S N 0.123 115.844 115.700 0.035 0.000 2.549 75 S HA 0.013 4.483 4.470 -0.000 0.000 0.283 75 S C 1.626 176.234 174.600 0.013 0.000 1.320 75 S CA -0.789 57.425 58.200 0.023 0.000 1.058 75 S CB 0.687 63.901 63.200 0.024 0.000 0.882 75 S HN 0.327 nan 8.310 nan 0.000 0.498 76 V N 2.946 122.862 119.914 0.004 0.000 2.828 76 V HA -0.109 4.011 4.120 -0.000 0.000 0.260 76 V C 1.799 177.897 176.094 0.007 0.000 1.101 76 V CA 1.942 64.241 62.300 -0.001 0.000 1.123 76 V CB -1.223 30.595 31.823 -0.008 0.000 0.704 76 V HN 0.919 nan 8.190 nan 0.000 0.493 77 E N 0.792 121.002 120.200 0.016 0.000 2.130 77 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 77 E C 1.068 177.683 176.600 0.024 0.000 0.998 77 E CA 1.658 58.075 56.400 0.030 0.000 0.806 77 E CB -0.112 29.608 29.700 0.034 0.000 0.738 77 E HN 0.699 nan 8.360 nan 0.000 0.459 78 E N -0.148 120.061 120.200 0.016 0.000 2.280 78 E HA 0.117 4.467 4.350 -0.000 0.000 0.279 78 E C 0.837 177.434 176.600 -0.004 0.000 1.325 78 E CA -0.179 56.227 56.400 0.009 0.000 1.486 78 E CB 0.617 30.326 29.700 0.014 0.000 1.466 78 E HN 0.284 nan 8.360 nan 0.000 0.473 79 G N 0.284 109.073 108.800 -0.018 0.000 2.450 79 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.220 79 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.220 79 G C 1.487 176.369 174.900 -0.030 0.000 1.130 79 G CA 0.957 46.037 45.100 -0.033 0.000 0.760 79 G HN 0.429 nan 8.290 nan 0.000 0.557 80 E N 0.799 120.982 120.200 -0.028 0.000 2.110 80 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 80 E C 2.515 179.112 176.600 -0.005 0.000 0.988 80 E CA 1.718 58.111 56.400 -0.012 0.000 0.804 80 E CB -0.373 29.322 29.700 -0.008 0.000 0.745 80 E HN 0.675 nan 8.360 nan 0.000 0.458 81 K N -0.071 120.325 120.400 -0.006 0.000 2.097 81 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 81 K C 2.355 178.943 176.600 -0.020 0.000 1.050 81 K CA 1.425 57.707 56.287 -0.008 0.000 0.938 81 K CB -0.367 32.134 32.500 0.001 0.000 0.718 81 K HN 0.259 nan 8.250 nan 0.000 0.442 82 V N 1.368 121.270 119.914 -0.020 0.000 2.295 82 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 82 V C 2.362 178.435 176.094 -0.034 0.000 1.049 82 V CA 1.507 63.789 62.300 -0.031 0.000 1.024 82 V CB -0.421 31.388 31.823 -0.023 0.000 0.648 82 V HN 0.049 nan 8.190 nan 0.000 0.447 83 V N -0.268 119.633 119.914 -0.023 0.000 2.515 83 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 83 V C 2.451 178.519 176.094 -0.042 0.000 1.058 83 V CA 1.846 64.133 62.300 -0.022 0.000 1.064 83 V CB -0.658 31.169 31.823 0.008 0.000 0.675 83 V HN 0.517 nan 8.190 nan 0.000 0.461 84 K N -0.075 120.303 120.400 -0.036 0.000 2.147 84 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 84 K C 2.151 178.707 176.600 -0.073 0.000 1.049 84 K CA 1.739 57.997 56.287 -0.048 0.000 0.936 84 K CB -0.205 32.279 32.500 -0.027 0.000 0.722 84 K HN 0.504 nan 8.250 nan 0.000 0.446 85 T N 0.839 115.347 114.554 -0.077 0.000 2.720 85 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 85 T C 1.839 176.462 174.700 -0.128 0.000 1.037 85 T CA 1.487 63.520 62.100 -0.111 0.000 1.144 85 T CB -0.232 68.564 68.868 -0.120 0.000 0.864 85 T HN 0.374 nan 8.240 nan 0.000 0.444 86 A N 1.189 123.966 122.820 -0.071 0.000 1.898 86 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 86 A C 2.314 179.872 177.584 -0.044 0.000 1.181 86 A CA 1.113 53.147 52.037 -0.005 0.000 0.620 86 A CB -0.761 18.258 19.000 0.032 0.000 0.819 86 A HN 0.487 nan 8.150 nan 0.000 0.442 87 L N -0.528 120.637 121.223 -0.098 0.000 2.056 87 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 87 L C 2.028 178.834 176.870 -0.106 0.000 1.078 87 L CA 1.441 56.207 54.840 -0.123 0.000 0.749 87 L CB -0.771 41.183 42.059 -0.176 0.000 0.901 87 L HN 0.298 nan 8.230 nan 0.000 0.433 88 D N 0.371 120.699 120.400 -0.119 0.000 2.123 88 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 88 D C 2.240 178.425 176.300 -0.193 0.000 0.976 88 D CA 1.540 55.464 54.000 -0.127 0.000 0.831 88 D CB 0.023 40.757 40.800 -0.110 0.000 0.974 88 D HN 0.292 nan 8.370 nan 0.000 0.469 89 A N -0.389 122.234 122.820 -0.327 0.000 1.898 89 A HA -0.004 4.316 4.320 -0.000 0.000 0.214 89 A C 1.677 178.884 177.584 -0.627 0.000 1.183 89 A CA 0.869 52.538 52.037 -0.613 0.000 0.622 89 A CB -0.455 17.925 19.000 -1.033 0.000 0.824 89 A HN 0.235 nan 8.150 nan 0.000 0.444 90 F N -2.450 117.467 119.950 -0.056 0.000 2.784 90 F HA 0.388 4.915 4.527 -0.000 0.000 0.323 90 F C 1.743 177.507 175.800 -0.061 0.000 1.085 90 F CA 0.417 58.385 58.000 -0.055 0.000 1.196 90 F CB 0.826 39.792 39.000 -0.057 0.000 1.053 90 F HN 0.369 nan 8.300 nan 0.000 0.578 91 G N 1.924 110.753 108.800 0.049 0.000 2.176 91 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 91 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 91 G C 0.201 175.083 174.900 -0.030 0.000 0.979 91 G CA 0.253 45.351 45.100 -0.003 0.000 0.641 91 G HN 0.551 nan 8.290 nan 0.000 0.530 92 R N -1.727 118.761 120.500 -0.020 0.000 2.728 92 R HA 0.775 5.115 4.340 -0.000 0.000 0.274 92 R C -2.055 174.217 176.300 -0.047 0.000 1.030 92 R CA -0.999 55.066 56.100 -0.058 0.000 0.876 92 R CB 0.833 31.117 30.300 -0.026 0.000 1.259 92 R HN 0.862 nan 8.270 nan 0.000 0.468 93 I N 1.199 121.735 120.570 -0.057 0.000 2.534 93 I HA 0.417 4.587 4.170 -0.000 0.000 0.288 93 I C -1.247 174.873 176.117 0.005 0.000 1.077 93 I CA -0.378 60.905 61.300 -0.028 0.000 1.051 93 I CB 2.321 40.298 38.000 -0.038 0.000 1.234 93 I HN 0.800 nan 8.210 nan 0.000 0.425 94 D N 4.838 125.246 120.400 0.013 0.000 2.461 94 D HA 0.295 4.935 4.640 -0.000 0.000 0.266 94 D C -0.476 175.858 176.300 0.056 0.000 1.085 94 D CA 0.799 54.860 54.000 0.100 0.000 0.887 94 D CB 0.968 41.844 40.800 0.128 0.000 1.309 94 D HN 0.210 nan 8.370 nan 0.000 0.498 95 V N 1.279 121.175 119.914 -0.030 0.000 2.638 95 V HA 0.485 4.605 4.120 -0.000 0.000 0.306 95 V C -0.692 175.330 176.094 -0.120 0.000 1.052 95 V CA -0.831 61.413 62.300 -0.094 0.000 0.885 95 V CB 2.904 34.623 31.823 -0.174 0.000 0.999 95 V HN -0.252 nan 8.190 nan 0.000 0.424 96 V N 5.005 124.874 119.914 -0.074 0.000 2.443 96 V HA 0.438 4.558 4.120 -0.000 0.000 0.293 96 V C -0.436 175.646 176.094 -0.019 0.000 1.021 96 V CA -0.573 61.703 62.300 -0.040 0.000 0.848 96 V CB 2.025 33.853 31.823 0.009 0.000 0.998 96 V HN 0.607 nan 8.190 nan 0.000 0.424 97 V N 5.107 125.014 119.914 -0.012 0.000 2.294 97 V HA 0.348 4.468 4.120 -0.000 0.000 0.272 97 V C 0.255 176.397 176.094 0.081 0.000 1.027 97 V CA -0.761 61.565 62.300 0.043 0.000 0.823 97 V CB 1.104 32.980 31.823 0.088 0.000 1.030 97 V HN 0.802 nan 8.190 nan 0.000 0.457 98 N N 4.173 122.918 118.700 0.073 0.000 2.402 98 N HA 0.083 4.823 4.740 -0.000 0.000 0.259 98 N C 0.677 176.250 175.510 0.105 0.000 1.167 98 N CA 0.207 53.300 53.050 0.072 0.000 0.949 98 N CB 0.958 39.481 38.487 0.060 0.000 1.212 98 N HN 0.800 nan 8.380 nan 0.000 0.493 99 N N 1.282 120.049 118.700 0.110 0.000 2.266 99 N HA 0.056 4.796 4.740 -0.000 0.000 0.217 99 N C -0.089 175.455 175.510 0.058 0.000 1.211 99 N CA -0.284 52.850 53.050 0.140 0.000 0.881 99 N CB 0.374 39.004 38.487 0.239 0.000 1.153 99 N HN 0.397 nan 8.380 nan 0.000 0.489 100 A N 0.202 123.028 122.820 0.009 0.000 2.567 100 A HA 0.505 4.825 4.320 -0.000 0.000 0.240 100 A C 0.611 178.090 177.584 -0.174 0.000 1.053 100 A CA 0.841 52.848 52.037 -0.049 0.000 0.755 100 A CB -0.555 18.416 19.000 -0.049 0.000 0.978 100 A HN 0.451 nan 8.150 nan 0.000 0.507 101 G N 0.668 109.362 108.800 -0.176 0.000 2.646 101 G HA2 0.625 4.585 3.960 -0.000 0.000 0.291 101 G HA3 0.625 4.585 3.960 -0.000 0.000 0.291 101 G C -0.798 174.075 174.900 -0.045 0.000 1.445 101 G CA -0.089 44.776 45.100 -0.393 0.000 0.814 101 G HN 1.506 nan 8.290 nan 0.000 0.495 102 I N -2.355 118.281 120.570 0.109 0.000 3.191 102 I HA 0.821 4.991 4.170 -0.000 0.000 0.313 102 I C -1.470 174.877 176.117 0.383 0.000 1.193 102 I CA -1.516 59.922 61.300 0.231 0.000 0.968 102 I CB 2.347 40.404 38.000 0.094 0.000 1.262 102 I HN 0.390 nan 8.210 nan 0.000 0.456 103 L N 2.285 123.633 121.223 0.209 0.000 2.362 103 L HA 0.642 4.982 4.340 -0.000 0.000 0.271 103 L C -0.370 176.507 176.870 0.010 0.000 1.002 103 L CA -0.701 54.202 54.840 0.106 0.000 0.818 103 L CB 1.868 43.988 42.059 0.102 0.000 1.298 103 L HN 0.544 nan 8.230 nan 0.000 0.420 104 R N 1.429 121.945 120.500 0.026 0.000 2.674 104 R HA 0.227 4.567 4.340 -0.000 0.000 0.270 104 R C -1.310 175.008 176.300 0.031 0.000 1.492 104 R CA -0.792 55.317 56.100 0.015 0.000 1.624 104 R CB 0.465 30.791 30.300 0.044 0.000 1.307 104 R HN 0.543 nan 8.270 nan 0.000 0.683 105 D N 1.693 122.101 120.400 0.014 0.000 2.458 105 D HA 0.156 4.795 4.640 -0.000 0.000 0.243 105 D C 0.201 176.533 176.300 0.052 0.000 1.146 105 D CA 0.661 54.680 54.000 0.031 0.000 0.877 105 D CB 0.897 41.715 40.800 0.029 0.000 1.176 105 D HN 0.070 nan 8.370 nan 0.000 0.461 106 R N 0.122 120.662 120.500 0.067 0.000 2.725 106 R HA 0.190 4.530 4.340 -0.000 0.000 0.254 106 R C -0.717 175.619 176.300 0.060 0.000 1.076 106 R CA -0.598 55.540 56.100 0.064 0.000 0.940 106 R CB 1.151 31.481 30.300 0.051 0.000 1.260 106 R HN 0.487 nan 8.270 nan 0.000 0.466 107 S N 1.748 117.477 115.700 0.048 0.000 2.573 107 S HA 0.048 4.518 4.470 -0.000 0.000 0.277 107 S C 1.057 175.689 174.600 0.053 0.000 1.346 107 S CA -0.464 57.735 58.200 -0.002 0.000 1.034 107 S CB 0.414 63.621 63.200 0.012 0.000 0.879 107 S HN 0.540 nan 8.310 nan 0.000 0.528 108 F N 2.520 122.409 119.950 -0.102 0.000 2.063 108 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 108 F C 2.534 178.325 175.800 -0.015 0.000 1.109 108 F CA 2.046 60.021 58.000 -0.043 0.000 1.212 108 F CB -1.189 37.775 39.000 -0.060 0.000 0.973 108 F HN 0.780 nan 8.300 nan 0.000 0.480 109 A N -0.117 122.668 122.820 -0.059 0.000 2.076 109 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 109 A C 2.201 179.700 177.584 -0.142 0.000 1.160 109 A CA 1.552 53.506 52.037 -0.138 0.000 0.653 109 A CB -0.634 18.359 19.000 -0.011 0.000 0.801 109 A HN 0.522 nan 8.150 nan 0.000 0.455 110 R N -0.951 119.495 120.500 -0.090 0.000 2.312 110 R HA 0.274 4.614 4.340 -0.000 0.000 0.205 110 R C -0.413 175.855 176.300 -0.053 0.000 0.904 110 R CA -0.159 55.911 56.100 -0.051 0.000 1.052 110 R CB 0.054 30.353 30.300 -0.003 0.000 1.014 110 R HN 0.448 nan 8.270 nan 0.000 0.503 111 I N 2.771 123.284 120.570 -0.094 0.000 2.494 111 I HA -0.065 4.105 4.170 -0.000 0.000 0.289 111 I C 0.980 177.066 176.117 -0.052 0.000 1.106 111 I CA 0.018 61.296 61.300 -0.036 0.000 1.369 111 I CB 0.648 38.654 38.000 0.011 0.000 1.410 111 I HN 0.090 nan 8.210 nan 0.000 0.523 112 S N 3.640 119.339 115.700 -0.001 0.000 2.608 112 S HA 0.122 4.592 4.470 -0.000 0.000 0.261 112 S C 0.847 175.471 174.600 0.040 0.000 1.314 112 S CA -0.646 57.553 58.200 -0.002 0.000 0.992 112 S CB 1.180 64.386 63.200 0.010 0.000 0.935 112 S HN 0.569 nan 8.310 nan 0.000 0.564 113 D N 0.747 121.158 120.400 0.019 0.000 2.123 113 D HA -0.072 4.568 4.640 -0.000 0.000 0.196 113 D C 1.803 178.176 176.300 0.122 0.000 0.992 113 D CA 1.342 55.370 54.000 0.048 0.000 0.833 113 D CB -0.310 40.495 40.800 0.008 0.000 0.954 113 D HN 0.623 nan 8.370 nan 0.000 0.455 114 E N 0.776 121.028 120.200 0.086 0.000 2.072 114 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 114 E C 1.566 178.235 176.600 0.115 0.000 0.985 114 E CA 0.681 57.136 56.400 0.091 0.000 0.801 114 E CB -0.311 29.421 29.700 0.054 0.000 0.750 114 E HN 0.269 nan 8.360 nan 0.000 0.452 115 D N -0.507 119.962 120.400 0.115 0.000 2.149 115 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 115 D C 1.667 178.085 176.300 0.197 0.000 0.990 115 D CA 0.732 54.809 54.000 0.128 0.000 0.839 115 D CB -0.358 40.510 40.800 0.113 0.000 0.948 115 D HN 0.349 nan 8.370 nan 0.000 0.460 116 W N 1.895 123.235 121.300 0.066 0.000 2.408 116 W HA -0.119 4.541 4.660 -0.000 0.000 0.311 116 W C 1.250 177.868 176.519 0.165 0.000 1.190 116 W CA 0.962 58.374 57.345 0.113 0.000 1.321 116 W CB -0.063 29.401 29.460 0.006 0.000 1.143 116 W HN -0.110 nan 8.180 nan 0.000 0.501 117 D N 0.778 121.376 120.400 0.330 0.000 2.117 117 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 117 D C 2.148 178.530 176.300 0.136 0.000 0.982 117 D CA 1.545 55.686 54.000 0.234 0.000 0.828 117 D CB -0.640 40.286 40.800 0.209 0.000 0.967 117 D HN 0.226 nan 8.370 nan 0.000 0.464 118 I N 0.651 121.287 120.570 0.111 0.000 2.286 118 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 118 I C 1.948 178.110 176.117 0.074 0.000 1.115 118 I CA 0.692 62.039 61.300 0.079 0.000 1.392 118 I CB 0.181 38.218 38.000 0.062 0.000 1.065 118 I HN -0.093 nan 8.210 nan 0.000 0.418 119 I N 0.393 121.003 120.570 0.066 0.000 2.179 119 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 119 I C 2.418 178.498 176.117 -0.061 0.000 1.088 119 I CA 1.799 63.131 61.300 0.053 0.000 1.357 119 I CB -1.633 36.341 38.000 -0.044 0.000 1.051 119 I HN 0.309 nan 8.210 nan 0.000 0.409 120 H N 0.262 119.222 119.070 -0.182 0.000 2.389 120 H HA 0.002 4.558 4.556 -0.000 0.000 0.299 120 H C 2.385 177.698 175.328 -0.026 0.000 1.081 120 H CA 1.162 57.107 56.048 -0.171 0.000 1.345 120 H CB -0.039 29.537 29.762 -0.310 0.000 1.393 120 H HN 0.171 nan 8.280 nan 0.000 0.520 121 R N -0.196 120.364 120.500 0.100 0.000 2.081 121 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 121 R C 2.068 178.400 176.300 0.053 0.000 1.131 121 R CA 1.385 57.536 56.100 0.085 0.000 0.960 121 R CB -0.235 30.113 30.300 0.079 0.000 0.856 121 R HN 0.180 nan 8.270 nan 0.000 0.436 122 V N -0.115 119.815 119.914 0.027 0.000 2.300 122 V HA -0.172 3.948 4.120 -0.000 0.000 0.241 122 V C 2.173 178.221 176.094 -0.076 0.000 1.034 122 V CA 1.460 63.738 62.300 -0.037 0.000 1.021 122 V CB -0.552 31.221 31.823 -0.083 0.000 0.662 122 V HN 0.344 nan 8.190 nan 0.000 0.458 123 H N -0.935 118.091 119.070 -0.074 0.000 2.284 123 H HA -0.056 4.500 4.556 0.000 0.000 0.304 123 H C 2.090 177.369 175.328 -0.083 0.000 1.069 123 H CA 2.100 58.085 56.048 -0.106 0.000 1.327 123 H CB 0.057 29.684 29.762 -0.226 0.000 1.387 123 H HN 0.247 nan 8.280 nan 0.000 0.498 124 L N 0.638 121.881 121.223 0.033 0.000 2.121 124 L HA 0.056 4.396 4.340 -0.000 0.000 0.200 124 L C 2.601 179.529 176.870 0.096 0.000 1.077 124 L CA 1.233 56.087 54.840 0.024 0.000 0.766 124 L CB -0.538 41.497 42.059 -0.040 0.000 0.931 124 L HN -0.065 nan 8.230 nan 0.000 0.452 125 R N -0.622 119.945 120.500 0.111 0.000 2.096 125 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 125 R C 2.034 178.451 176.300 0.195 0.000 1.127 125 R CA 1.306 57.518 56.100 0.187 0.000 0.968 125 R CB -0.593 29.800 30.300 0.154 0.000 0.861 125 R HN 0.573 nan 8.270 nan 0.000 0.440 126 G N -0.535 108.327 108.800 0.103 0.000 2.404 126 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.215 126 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.215 126 G C 1.420 176.350 174.900 0.050 0.000 1.174 126 G CA 0.832 45.966 45.100 0.056 0.000 0.780 126 G HN 0.316 nan 8.290 nan 0.000 0.537 127 S N 0.580 116.319 115.700 0.065 0.000 2.370 127 S HA -0.142 4.328 4.470 -0.000 0.000 0.226 127 S C 1.906 176.556 174.600 0.084 0.000 1.033 127 S CA 1.311 59.550 58.200 0.064 0.000 1.011 127 S CB -0.422 62.820 63.200 0.069 0.000 0.852 127 S HN 0.429 nan 8.310 nan 0.000 0.457 128 F N 2.697 122.643 119.950 -0.006 0.000 2.095 128 F HA -0.173 4.354 4.527 0.000 0.000 0.298 128 F C 2.404 178.200 175.800 -0.007 0.000 1.104 128 F CA 1.589 59.578 58.000 -0.019 0.000 1.232 128 F CB -0.566 38.422 39.000 -0.021 0.000 0.987 128 F HN 0.109 nan 8.300 nan 0.000 0.475 129 Q N 0.190 119.821 119.800 -0.282 0.000 2.079 129 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 129 Q C 2.563 178.412 176.000 -0.250 0.000 0.974 129 Q CA 1.773 57.344 55.803 -0.387 0.000 0.840 129 Q CB -0.871 27.799 28.738 -0.113 0.000 0.898 129 Q HN 0.425 nan 8.270 nan 0.000 0.430 130 V N 0.907 120.749 119.914 -0.120 0.000 2.261 130 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 130 V C 2.317 178.381 176.094 -0.050 0.000 1.047 130 V CA 2.283 64.547 62.300 -0.060 0.000 1.015 130 V CB -0.985 30.828 31.823 -0.017 0.000 0.642 130 V HN 0.389 nan 8.190 nan 0.000 0.446 131 T N -0.511 114.014 114.554 -0.049 0.000 2.821 131 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 131 T C 2.024 176.733 174.700 0.015 0.000 1.046 131 T CA 1.509 63.624 62.100 0.026 0.000 1.139 131 T CB -0.269 68.632 68.868 0.056 0.000 0.871 131 T HN 0.361 nan 8.240 nan 0.000 0.454 132 R N 1.008 121.387 120.500 -0.202 0.000 2.096 132 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 132 R C 2.546 178.817 176.300 -0.048 0.000 1.127 132 R CA 1.407 57.379 56.100 -0.213 0.000 0.968 132 R CB -0.406 29.544 30.300 -0.583 0.000 0.861 132 R HN 0.384 nan 8.270 nan 0.000 0.440 133 A N 0.363 123.145 122.820 -0.065 0.000 1.969 133 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 133 A C 2.200 179.869 177.584 0.141 0.000 1.169 133 A CA 1.445 53.496 52.037 0.024 0.000 0.635 133 A CB -0.426 18.578 19.000 0.006 0.000 0.810 133 A HN 0.511 nan 8.150 nan 0.000 0.445 134 A N -1.649 121.260 122.820 0.148 0.000 2.067 134 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 134 A C 1.962 179.675 177.584 0.215 0.000 1.156 134 A CA 0.819 52.977 52.037 0.203 0.000 0.683 134 A CB -0.706 18.370 19.000 0.127 0.000 0.808 134 A HN 0.820 nan 8.150 nan 0.000 0.455 135 W N 0.856 122.153 121.300 -0.005 0.000 2.333 135 W HA -0.201 4.459 4.660 0.000 0.000 0.316 135 W C 1.734 178.227 176.519 -0.044 0.000 1.215 135 W CA 2.129 59.460 57.345 -0.024 0.000 1.278 135 W CB -0.116 29.325 29.460 -0.032 0.000 1.154 135 W HN 0.473 nan 8.180 nan 0.000 0.486 136 E N -0.912 119.294 120.200 0.009 0.000 2.208 136 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 136 E C 1.760 178.225 176.600 -0.226 0.000 0.988 136 E CA 1.354 57.669 56.400 -0.142 0.000 0.828 136 E CB -0.317 29.306 29.700 -0.128 0.000 0.763 136 E HN 0.379 nan 8.360 nan 0.000 0.478 137 H N -0.963 118.080 119.070 -0.045 0.000 2.357 137 H HA -0.047 4.509 4.556 -0.000 0.000 0.301 137 H C 1.900 177.169 175.328 -0.098 0.000 1.082 137 H CA 1.691 57.708 56.048 -0.052 0.000 1.342 137 H CB 0.002 29.748 29.762 -0.026 0.000 1.389 137 H HN 0.152 nan 8.280 nan 0.000 0.511 138 M N 0.341 119.912 119.600 -0.049 0.000 2.117 138 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 138 M C 2.014 178.160 176.300 -0.257 0.000 1.065 138 M CA 1.553 56.750 55.300 -0.172 0.000 1.114 138 M CB -0.018 32.404 32.600 -0.296 0.000 1.361 138 M HN 0.169 nan 8.290 nan 0.000 0.408 139 K N -0.051 120.134 120.400 -0.359 0.000 2.097 139 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 139 K C 2.083 178.591 176.600 -0.154 0.000 1.050 139 K CA 1.013 57.118 56.287 -0.304 0.000 0.938 139 K CB -0.117 32.184 32.500 -0.331 0.000 0.718 139 K HN 0.240 nan 8.250 nan 0.000 0.442 140 K N 1.431 121.765 120.400 -0.110 0.000 2.057 140 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 140 K C 2.139 178.716 176.600 -0.039 0.000 1.050 140 K CA 1.610 57.862 56.287 -0.058 0.000 0.935 140 K CB 0.092 32.571 32.500 -0.034 0.000 0.715 140 K HN 0.241 nan 8.250 nan 0.000 0.439 141 Q N 0.566 120.350 119.800 -0.028 0.000 2.472 141 Q HA -0.062 4.278 4.340 -0.000 0.000 0.208 141 Q C -0.297 175.695 176.000 -0.014 0.000 0.958 141 Q CA 0.592 56.387 55.803 -0.014 0.000 0.932 141 Q CB -0.014 28.727 28.738 0.006 0.000 1.007 141 Q HN 0.066 nan 8.270 nan 0.000 0.508 142 K N 0.121 120.492 120.400 -0.048 0.000 3.257 142 K HA -0.238 4.082 4.320 -0.000 0.000 0.270 142 K C -1.551 175.053 176.600 0.005 0.000 0.984 142 K CA 0.749 57.003 56.287 -0.056 0.000 0.739 142 K CB -1.460 31.015 32.500 -0.041 0.000 1.351 142 K HN 0.562 nan 8.250 nan 0.000 0.463 143 Y N -1.210 118.982 120.300 -0.179 0.000 2.424 143 Y HA 0.516 5.066 4.550 0.000 0.000 0.323 143 Y C -0.372 175.406 175.900 -0.203 0.000 1.174 143 Y CA 0.018 58.003 58.100 -0.192 0.000 1.060 143 Y CB 1.988 40.354 38.460 -0.157 0.000 1.314 143 Y HN 0.105 nan 8.280 nan 0.000 0.439 144 G N 5.102 113.422 108.800 -0.800 0.000 2.702 144 G HA2 0.629 4.589 3.960 -0.000 0.000 0.296 144 G HA3 0.629 4.589 3.960 -0.000 0.000 0.296 144 G C -2.329 172.204 174.900 -0.612 0.000 1.463 144 G CA -1.138 43.629 45.100 -0.555 0.000 0.890 144 G HN 0.414 nan 8.290 nan 0.000 0.534 145 R N 0.851 121.133 120.500 -0.362 0.000 2.514 145 R HA 0.559 4.899 4.340 -0.000 0.000 0.296 145 R C -1.186 175.071 176.300 -0.073 0.000 1.012 145 R CA -0.630 55.341 56.100 -0.215 0.000 0.897 145 R CB 1.916 32.106 30.300 -0.183 0.000 1.184 145 R HN 0.532 nan 8.270 nan 0.000 0.440 146 I N 3.595 124.162 120.570 -0.005 0.000 2.608 146 I HA 0.485 4.655 4.170 -0.000 0.000 0.295 146 I C -0.278 175.868 176.117 0.047 0.000 1.049 146 I CA -0.882 60.443 61.300 0.041 0.000 1.063 146 I CB 2.248 40.312 38.000 0.106 0.000 1.248 146 I HN 0.256 nan 8.210 nan 0.000 0.424 147 I N 5.739 126.334 120.570 0.042 0.000 2.465 147 I HA 0.450 4.620 4.170 -0.000 0.000 0.291 147 I C -0.496 175.657 176.117 0.060 0.000 1.014 147 I CA -0.632 60.694 61.300 0.044 0.000 1.093 147 I CB 1.983 39.988 38.000 0.008 0.000 1.267 147 I HN 0.409 nan 8.210 nan 0.000 0.431 148 M N 4.544 124.184 119.600 0.067 0.000 2.404 148 M HA 0.354 4.834 4.480 -0.000 0.000 0.338 148 M C -0.098 176.247 176.300 0.076 0.000 1.150 148 M CA -0.528 54.812 55.300 0.067 0.000 1.016 148 M CB 1.380 34.012 32.600 0.054 0.000 1.672 148 M HN 0.377 nan 8.290 nan 0.000 0.448 149 T N 1.520 116.125 114.554 0.085 0.000 2.832 149 T HA 0.351 4.701 4.350 -0.000 0.000 0.313 149 T C 0.510 175.245 174.700 0.060 0.000 1.035 149 T CA -0.174 61.988 62.100 0.103 0.000 0.950 149 T CB 0.854 69.812 68.868 0.150 0.000 0.984 149 T HN 0.648 nan 8.240 nan 0.000 0.486 150 S N 2.323 118.046 115.700 0.037 0.000 2.521 150 S HA 0.841 5.311 4.470 -0.000 0.000 0.278 150 S C 0.075 174.678 174.600 0.005 0.000 1.140 150 S CA -0.514 57.672 58.200 -0.023 0.000 1.028 150 S CB 0.616 63.795 63.200 -0.034 0.000 1.203 150 S HN 0.888 nan 8.310 nan 0.000 0.491 151 S N -0.989 114.706 115.700 -0.007 0.000 2.565 151 S HA 0.663 5.133 4.470 -0.000 0.000 0.269 151 S C 0.391 175.036 174.600 0.075 0.000 1.153 151 S CA -0.168 58.081 58.200 0.081 0.000 0.835 151 S CB 0.835 64.132 63.200 0.162 0.000 1.122 151 S HN 0.946 nan 8.310 nan 0.000 0.462 152 A N 1.975 124.887 122.820 0.153 0.000 1.978 152 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 152 A C 2.317 180.044 177.584 0.239 0.000 1.170 152 A CA 2.361 54.536 52.037 0.229 0.000 0.636 152 A CB -1.597 17.610 19.000 0.345 0.000 0.810 152 A HN 1.682 nan 8.150 nan 0.000 0.448 153 S N -0.370 115.460 115.700 0.218 0.000 2.382 153 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 153 S C 2.013 176.693 174.600 0.133 0.000 1.027 153 S CA 1.373 59.700 58.200 0.211 0.000 0.991 153 S CB -1.186 62.178 63.200 0.273 0.000 0.823 153 S HN 0.675 nan 8.310 nan 0.000 0.469 154 G N 1.974 110.807 108.800 0.054 0.000 2.404 154 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.215 154 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.215 154 G C 1.422 176.286 174.900 -0.061 0.000 1.174 154 G CA 0.934 46.020 45.100 -0.024 0.000 0.780 154 G HN 0.576 nan 8.290 nan 0.000 0.537 155 I N -1.132 119.337 120.570 -0.168 0.000 2.315 155 I HA -0.078 4.092 4.170 -0.000 0.000 0.248 155 I C 2.099 177.942 176.117 -0.456 0.000 1.117 155 I CA 1.018 62.075 61.300 -0.405 0.000 1.404 155 I CB -0.089 37.494 38.000 -0.696 0.000 1.071 155 I HN 0.208 nan 8.210 nan 0.000 0.419 156 Y N 0.263 120.586 120.300 0.037 0.000 2.444 156 Y HA 0.447 4.997 4.550 -0.000 0.000 0.252 156 Y C 1.299 177.236 175.900 0.062 0.000 1.091 156 Y CA 0.126 58.252 58.100 0.044 0.000 1.276 156 Y CB 0.361 38.842 38.460 0.034 0.000 1.170 156 Y HN 0.127 nan 8.280 nan 0.000 0.517 157 G N 1.691 110.602 108.800 0.185 0.000 2.712 157 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 157 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 157 G C -1.280 173.725 174.900 0.175 0.000 1.321 157 G CA -0.438 44.755 45.100 0.155 0.000 0.813 157 G HN 0.359 nan 8.290 nan 0.000 0.599 158 N N -1.063 117.730 118.700 0.156 0.000 2.554 158 N HA 0.481 5.221 4.740 -0.000 0.000 0.271 158 N C -0.637 174.981 175.510 0.180 0.000 1.081 158 N CA -0.582 52.572 53.050 0.174 0.000 0.994 158 N CB 0.945 39.531 38.487 0.166 0.000 1.641 158 N HN 0.843 nan 8.380 nan 0.000 0.511 159 F N 3.520 123.513 119.950 0.072 0.000 2.604 159 F HA 0.248 4.775 4.527 -0.000 0.000 0.393 159 F C 1.712 177.559 175.800 0.078 0.000 1.043 159 F CA 2.283 60.325 58.000 0.070 0.000 1.227 159 F CB 0.231 39.264 39.000 0.054 0.000 1.016 159 F HN 0.788 nan 8.300 nan 0.000 0.556 160 G N 4.261 112.980 108.800 -0.135 0.000 2.143 160 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.249 160 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.249 160 G C 0.322 175.264 174.900 0.069 0.000 0.981 160 G CA 0.366 45.475 45.100 0.015 0.000 0.665 160 G HN 0.675 nan 8.290 nan 0.000 0.528 161 Q N -1.101 118.749 119.800 0.084 0.000 2.088 161 Q HA 0.582 4.922 4.340 -0.000 0.000 0.270 161 Q C 1.922 178.030 176.000 0.180 0.000 0.854 161 Q CA 0.344 56.220 55.803 0.122 0.000 1.104 161 Q CB 0.775 29.577 28.738 0.107 0.000 1.251 161 Q HN 0.583 nan 8.270 nan 0.000 0.436 162 A N 1.633 124.573 122.820 0.200 0.000 1.902 162 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 162 A C 1.893 179.676 177.584 0.331 0.000 1.181 162 A CA 2.120 54.313 52.037 0.260 0.000 0.623 162 A CB -0.369 18.837 19.000 0.343 0.000 0.818 162 A HN 0.570 nan 8.150 nan 0.000 0.443 163 N N -0.983 117.922 118.700 0.342 0.000 2.058 163 N HA -0.238 4.502 4.740 -0.000 0.000 0.191 163 N C 1.712 177.185 175.510 -0.062 0.000 1.037 163 N CA 2.075 55.225 53.050 0.166 0.000 0.848 163 N CB -1.054 37.559 38.487 0.210 0.000 1.021 163 N HN 0.553 nan 8.380 nan 0.000 0.422 164 Y N 1.288 121.505 120.300 -0.138 0.000 2.181 164 Y HA -0.072 4.478 4.550 -0.000 0.000 0.288 164 Y C 2.445 178.209 175.900 -0.226 0.000 1.146 164 Y CA 1.895 59.838 58.100 -0.262 0.000 1.164 164 Y CB -0.342 38.024 38.460 -0.158 0.000 0.982 164 Y HN 0.077 nan 8.280 nan 0.000 0.515 165 S N 0.184 115.929 115.700 0.074 0.000 2.382 165 S HA -0.192 4.278 4.470 -0.000 0.000 0.228 165 S C 2.217 176.784 174.600 -0.055 0.000 1.027 165 S CA 0.926 59.132 58.200 0.010 0.000 0.991 165 S CB -0.694 62.571 63.200 0.109 0.000 0.823 165 S HN 0.638 nan 8.310 nan 0.000 0.469 166 A N 1.577 124.395 122.820 -0.004 0.000 1.877 166 A HA 0.123 4.443 4.320 -0.000 0.000 0.216 166 A C 2.358 179.893 177.584 -0.083 0.000 1.186 166 A CA 1.674 53.749 52.037 0.064 0.000 0.620 166 A CB -1.086 18.080 19.000 0.277 0.000 0.822 166 A HN 0.511 nan 8.150 nan 0.000 0.443 167 A N -0.582 121.988 122.820 -0.417 0.000 1.898 167 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 167 A C 2.071 179.411 177.584 -0.407 0.000 1.181 167 A CA 1.817 53.470 52.037 -0.639 0.000 0.620 167 A CB -0.323 18.041 19.000 -1.059 0.000 0.819 167 A HN 0.304 nan 8.150 nan 0.000 0.442 168 K N -0.691 119.426 120.400 -0.472 0.000 2.057 168 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 168 K C 1.746 178.238 176.600 -0.180 0.000 1.050 168 K CA 0.964 57.030 56.287 -0.369 0.000 0.935 168 K CB -0.724 31.499 32.500 -0.461 0.000 0.715 168 K HN 0.416 nan 8.250 nan 0.000 0.439 169 L N 0.292 121.439 121.223 -0.128 0.000 2.240 169 L HA 0.061 4.401 4.340 -0.000 0.000 0.211 169 L C 2.004 178.861 176.870 -0.022 0.000 1.106 169 L CA 1.290 56.099 54.840 -0.052 0.000 0.793 169 L CB -0.732 41.319 42.059 -0.012 0.000 0.927 169 L HN 0.217 nan 8.230 nan 0.000 0.446 170 G N -0.556 108.225 108.800 -0.032 0.000 2.442 170 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 170 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 170 G C 1.607 176.497 174.900 -0.016 0.000 1.141 170 G CA 0.963 46.059 45.100 -0.006 0.000 0.763 170 G HN 0.381 nan 8.290 nan 0.000 0.554 171 L N -0.363 120.836 121.223 -0.039 0.000 2.079 171 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 171 L C 2.676 179.545 176.870 -0.002 0.000 1.081 171 L CA 0.659 55.489 54.840 -0.016 0.000 0.752 171 L CB -0.350 41.694 42.059 -0.024 0.000 0.896 171 L HN 0.261 nan 8.230 nan 0.000 0.433 172 L N -0.068 121.150 121.223 -0.008 0.000 2.109 172 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 172 L C 2.340 179.223 176.870 0.021 0.000 1.086 172 L CA 1.979 56.821 54.840 0.003 0.000 0.760 172 L CB -1.081 40.971 42.059 -0.011 0.000 0.910 172 L HN 0.105 nan 8.230 nan 0.000 0.437 173 G N -0.205 108.609 108.800 0.023 0.000 2.440 173 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 173 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 173 G C 1.561 176.466 174.900 0.009 0.000 1.154 173 G CA 1.025 46.140 45.100 0.026 0.000 0.767 173 G HN 0.413 nan 8.290 nan 0.000 0.552 174 L N 1.465 122.689 121.223 0.001 0.000 1.994 174 L HA 0.158 4.498 4.340 -0.000 0.000 0.208 174 L C 3.085 179.955 176.870 -0.000 0.000 1.071 174 L CA 2.254 57.090 54.840 -0.007 0.000 0.745 174 L CB -0.969 41.096 42.059 0.009 0.000 0.892 174 L HN 0.235 nan 8.230 nan 0.000 0.431 175 A N -0.333 122.498 122.820 0.018 0.000 1.908 175 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 175 A C 2.091 179.694 177.584 0.032 0.000 1.181 175 A CA 1.972 54.028 52.037 0.032 0.000 0.627 175 A CB -0.924 18.098 19.000 0.037 0.000 0.818 175 A HN 0.630 nan 8.150 nan 0.000 0.445 176 N N 0.186 118.903 118.700 0.028 0.000 2.094 176 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 176 N C 1.880 177.407 175.510 0.029 0.000 1.023 176 N CA 1.792 54.863 53.050 0.034 0.000 0.857 176 N CB -0.409 38.105 38.487 0.046 0.000 1.013 176 N HN 0.461 nan 8.380 nan 0.000 0.426 177 S N 0.265 115.972 115.700 0.011 0.000 2.439 177 S HA 0.211 4.681 4.470 -0.000 0.000 0.224 177 S C 2.034 176.632 174.600 -0.002 0.000 1.029 177 S CA -0.009 58.190 58.200 -0.001 0.000 0.946 177 S CB 0.178 63.361 63.200 -0.028 0.000 0.797 177 S HN 0.209 nan 8.310 nan 0.000 0.504 178 L N 1.408 122.619 121.223 -0.019 0.000 2.083 178 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 178 L C 2.792 179.771 176.870 0.182 0.000 1.083 178 L CA 1.227 56.069 54.840 0.003 0.000 0.752 178 L CB -0.756 41.294 42.059 -0.014 0.000 0.899 178 L HN 0.315 nan 8.230 nan 0.000 0.433 179 A N 0.445 123.341 122.820 0.128 0.000 1.908 179 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 179 A C 2.220 179.879 177.584 0.125 0.000 1.181 179 A CA 1.669 53.781 52.037 0.126 0.000 0.627 179 A CB -0.627 18.414 19.000 0.069 0.000 0.818 179 A HN 0.358 nan 8.150 nan 0.000 0.445 180 I N -0.654 119.975 120.570 0.099 0.000 2.163 180 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 180 I C 2.481 178.675 176.117 0.129 0.000 1.081 180 I CA 1.613 62.967 61.300 0.089 0.000 1.353 180 I CB -0.434 37.601 38.000 0.058 0.000 1.054 180 I HN 0.417 nan 8.210 nan 0.000 0.407 181 E N 0.486 120.788 120.200 0.170 0.000 2.208 181 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 181 E C 2.167 178.999 176.600 0.386 0.000 0.988 181 E CA 1.027 57.580 56.400 0.254 0.000 0.828 181 E CB -0.152 29.687 29.700 0.231 0.000 0.763 181 E HN 0.583 nan 8.360 nan 0.000 0.478 182 G N 0.971 110.024 108.800 0.422 0.000 2.603 182 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.214 182 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.214 182 G C 1.412 176.361 174.900 0.082 0.000 1.140 182 G CA -0.060 45.172 45.100 0.221 0.000 0.800 182 G HN 0.041 nan 8.290 nan 0.000 0.533 183 R N 0.869 121.448 120.500 0.131 0.000 2.143 183 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 183 R C 2.166 178.505 176.300 0.066 0.000 1.126 183 R CA 1.948 58.117 56.100 0.115 0.000 0.927 183 R CB -0.261 30.095 30.300 0.092 0.000 0.860 183 R HN 0.207 nan 8.270 nan 0.000 0.433 184 K N -0.304 120.125 120.400 0.048 0.000 2.442 184 K HA -0.018 4.302 4.320 -0.000 0.000 0.198 184 K C 1.250 177.846 176.600 -0.008 0.000 1.042 184 K CA 0.874 57.176 56.287 0.025 0.000 0.958 184 K CB 0.187 32.704 32.500 0.028 0.000 0.766 184 K HN 0.098 nan 8.250 nan 0.000 0.474 185 S N 1.129 116.804 115.700 -0.041 0.000 2.582 185 S HA 0.013 4.483 4.470 -0.000 0.000 0.234 185 S C 0.071 174.587 174.600 -0.139 0.000 0.961 185 S CA -0.289 57.852 58.200 -0.098 0.000 0.953 185 S CB -0.170 62.931 63.200 -0.165 0.000 0.800 185 S HN 0.389 nan 8.310 nan 0.000 0.471 186 N N 1.774 120.404 118.700 -0.117 0.000 2.727 186 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 186 N C -0.842 174.406 175.510 -0.437 0.000 1.048 186 N CA 0.510 53.424 53.050 -0.228 0.000 0.714 186 N CB -1.714 36.680 38.487 -0.155 0.000 0.959 186 N HN 0.510 nan 8.380 nan 0.000 0.544 187 I N 1.171 121.547 120.570 -0.323 0.000 2.330 187 I HA 0.217 4.387 4.170 -0.000 0.000 0.289 187 I C 0.311 176.380 176.117 -0.080 0.000 1.001 187 I CA -0.653 60.440 61.300 -0.344 0.000 1.193 187 I CB 0.919 38.665 38.000 -0.422 0.000 1.345 187 I HN 0.181 nan 8.210 nan 0.000 0.461 188 H N 4.408 123.386 119.070 -0.153 0.000 2.472 188 H HA 0.449 5.005 4.556 0.000 0.000 0.338 188 H C -0.941 174.380 175.328 -0.012 0.000 1.133 188 H CA -0.777 55.229 56.048 -0.071 0.000 1.216 188 H CB 2.538 32.234 29.762 -0.111 0.000 1.497 188 H HN 0.510 nan 8.280 nan 0.000 0.500 189 C N 4.019 123.420 119.300 0.168 0.000 2.396 189 C HA 0.432 4.892 4.460 -0.000 0.000 0.321 189 C C -0.937 174.111 174.990 0.097 0.000 1.233 189 C CA -0.479 58.616 59.018 0.129 0.000 1.440 189 C CB -0.198 27.631 27.740 0.149 0.000 2.110 189 C HN 0.839 nan 8.230 nan 0.000 0.473 190 N N 2.513 121.269 118.700 0.093 0.000 2.405 190 N HA 0.584 5.324 4.740 -0.000 0.000 0.285 190 N C -1.307 174.274 175.510 0.118 0.000 1.262 190 N CA -0.331 52.793 53.050 0.124 0.000 0.773 190 N CB 2.588 41.179 38.487 0.172 0.000 1.490 190 N HN 0.625 nan 8.380 nan 0.000 0.486 191 T N 1.049 115.686 114.554 0.138 0.000 2.841 191 T HA 0.601 4.951 4.350 -0.000 0.000 0.283 191 T C 0.080 174.877 174.700 0.163 0.000 1.000 191 T CA -0.579 61.583 62.100 0.103 0.000 0.977 191 T CB 1.079 69.968 68.868 0.034 0.000 0.979 191 T HN 0.451 nan 8.240 nan 0.000 0.446 192 I N -0.511 120.143 120.570 0.140 0.000 2.603 192 I HA 0.950 5.120 4.170 -0.000 0.000 0.300 192 I C -0.456 175.738 176.117 0.129 0.000 1.017 192 I CA -1.462 59.938 61.300 0.167 0.000 1.098 192 I CB 1.906 39.996 38.000 0.151 0.000 1.279 192 I HN 0.643 nan 8.210 nan 0.000 0.437 193 A N 5.952 128.858 122.820 0.143 0.000 2.536 193 A HA 0.719 5.039 4.320 -0.000 0.000 0.329 193 A C -2.682 175.009 177.584 0.179 0.000 1.321 193 A CA -1.490 50.629 52.037 0.137 0.000 0.804 193 A CB -0.086 18.978 19.000 0.106 0.000 1.126 193 A HN 0.608 nan 8.150 nan 0.000 0.480 194 P HA 0.309 nan 4.420 nan 0.000 0.278 194 P C -0.996 176.410 177.300 0.178 0.000 1.266 194 P CA -0.523 62.694 63.100 0.194 0.000 0.807 194 P CB 1.017 32.840 31.700 0.205 0.000 1.094 195 N N -0.243 118.560 118.700 0.171 0.000 2.533 195 N HA 0.546 5.286 4.740 -0.000 0.000 0.289 195 N C -1.379 174.204 175.510 0.121 0.000 1.103 195 N CA -0.335 52.800 53.050 0.141 0.000 0.877 195 N CB 2.247 40.821 38.487 0.145 0.000 1.419 195 N HN 0.497 nan 8.380 nan 0.000 0.517 196 A N 0.794 123.663 122.820 0.080 0.000 2.547 196 A HA 0.731 5.051 4.320 -0.000 0.000 0.297 196 A C -0.112 177.475 177.584 0.006 0.000 1.056 196 A CA -0.736 51.325 52.037 0.041 0.000 0.688 196 A CB 1.279 20.290 19.000 0.019 0.000 1.282 196 A HN 0.485 nan 8.150 nan 0.000 0.400 197 G N 1.016 109.806 108.800 -0.016 0.000 2.361 197 G HA2 0.557 4.517 3.960 -0.000 0.000 0.260 197 G HA3 0.557 4.517 3.960 -0.000 0.000 0.260 197 G C 0.258 175.121 174.900 -0.061 0.000 1.261 197 G CA 0.804 45.882 45.100 -0.037 0.000 0.897 197 G HN 1.995 nan 8.290 nan 0.000 0.499 198 S N 1.017 116.671 115.700 -0.078 0.000 2.727 198 S HA 0.378 4.848 4.470 -0.000 0.000 0.278 198 S C 1.250 175.758 174.600 -0.155 0.000 1.186 198 S CA -0.366 57.774 58.200 -0.099 0.000 0.836 198 S CB 1.047 64.197 63.200 -0.083 0.000 1.186 198 S HN 0.854 nan 8.310 nan 0.000 0.499 199 R N 0.134 120.522 120.500 -0.188 0.000 2.159 199 R HA -0.042 4.298 4.340 -0.000 0.000 0.237 199 R C 2.070 177.994 176.300 -0.627 0.000 1.131 199 R CA 1.660 57.562 56.100 -0.330 0.000 0.982 199 R CB -0.703 29.444 30.300 -0.255 0.000 0.868 199 R HN 0.679 nan 8.270 nan 0.000 0.453 200 M N 1.851 121.193 119.600 -0.431 0.000 2.200 200 M HA -0.085 4.395 4.480 -0.000 0.000 0.265 200 M C 1.460 177.606 176.300 -0.257 0.000 1.066 200 M CA 2.145 57.222 55.300 -0.371 0.000 1.127 200 M CB 0.179 32.743 32.600 -0.061 0.000 1.379 200 M HN 0.353 nan 8.290 nan 0.000 0.420 201 T N -2.914 111.534 114.554 -0.177 0.000 3.060 201 T HA 0.121 4.471 4.350 -0.000 0.000 0.249 201 T C 1.459 176.095 174.700 -0.106 0.000 1.079 201 T CA -0.021 62.018 62.100 -0.102 0.000 1.013 201 T CB -0.157 68.682 68.868 -0.048 0.000 0.975 201 T HN 0.465 nan 8.240 nan 0.000 0.518 202 Q N 1.587 121.291 119.800 -0.160 0.000 2.181 202 Q HA -0.127 4.213 4.340 -0.000 0.000 0.205 202 Q C 2.440 178.389 176.000 -0.086 0.000 0.980 202 Q CA 2.018 57.746 55.803 -0.124 0.000 0.862 202 Q CB -0.501 28.143 28.738 -0.157 0.000 0.905 202 Q HN 0.829 nan 8.270 nan 0.000 0.429 203 T N -1.890 112.608 114.554 -0.092 0.000 2.867 203 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 203 T C 1.733 176.427 174.700 -0.010 0.000 1.057 203 T CA 1.120 63.204 62.100 -0.026 0.000 1.136 203 T CB -0.117 68.764 68.868 0.023 0.000 0.874 203 T HN 0.185 nan 8.240 nan 0.000 0.466 204 V N -0.658 119.245 119.914 -0.019 0.000 3.565 204 V HA 0.483 4.602 4.120 -0.000 0.000 0.260 204 V C 0.289 176.377 176.094 -0.010 0.000 1.231 204 V CA -0.102 62.195 62.300 -0.006 0.000 1.100 204 V CB -0.210 31.614 31.823 0.001 0.000 0.807 204 V HN 0.426 nan 8.190 nan 0.000 0.454 205 M N 2.656 122.245 119.600 -0.019 0.000 2.364 205 M HA 0.523 5.003 4.480 -0.000 0.000 0.334 205 M C -2.519 173.771 176.300 -0.017 0.000 1.107 205 M CA -1.863 53.428 55.300 -0.015 0.000 0.988 205 M CB 1.997 34.587 32.600 -0.016 0.000 1.673 205 M HN -0.032 nan 8.290 nan 0.000 0.441 206 P HA -0.023 nan 4.420 nan 0.000 0.267 206 P C 0.107 177.399 177.300 -0.013 0.000 1.200 206 P CA 0.114 63.207 63.100 -0.012 0.000 0.772 206 P CB 0.652 32.347 31.700 -0.009 0.000 0.855 207 E N 1.862 122.054 120.200 -0.014 0.000 2.108 207 E HA -0.245 4.105 4.350 -0.000 0.000 0.203 207 E C 1.406 177.999 176.600 -0.012 0.000 1.022 207 E CA 1.989 58.380 56.400 -0.016 0.000 0.823 207 E CB -0.299 29.393 29.700 -0.013 0.000 0.744 207 E HN 0.638 nan 8.360 nan 0.000 0.456 208 D N 0.369 120.764 120.400 -0.007 0.000 2.144 208 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 208 D C 2.203 178.505 176.300 0.004 0.000 0.984 208 D CA 0.665 54.664 54.000 -0.001 0.000 0.834 208 D CB -0.465 40.336 40.800 0.000 0.000 0.955 208 D HN 0.128 nan 8.370 nan 0.000 0.465 209 L N 1.391 122.615 121.223 0.002 0.000 2.027 209 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 209 L C 2.560 179.433 176.870 0.006 0.000 1.074 209 L CA 1.073 55.918 54.840 0.009 0.000 0.745 209 L CB -0.675 41.387 42.059 0.005 0.000 0.898 209 L HN -0.123 nan 8.230 nan 0.000 0.433 210 V N 0.453 120.362 119.914 -0.009 0.000 2.317 210 V HA -0.352 3.768 4.120 -0.000 0.000 0.251 210 V C 3.001 179.080 176.094 -0.024 0.000 1.065 210 V CA 2.379 64.666 62.300 -0.022 0.000 1.049 210 V CB -1.508 30.292 31.823 -0.037 0.000 0.651 210 V HN 0.693 nan 8.190 nan 0.000 0.450 211 E N -0.384 119.805 120.200 -0.018 0.000 2.106 211 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 211 E C 2.166 178.762 176.600 -0.007 0.000 0.984 211 E CA 1.623 58.011 56.400 -0.020 0.000 0.806 211 E CB -0.731 28.962 29.700 -0.012 0.000 0.750 211 E HN 0.729 nan 8.360 nan 0.000 0.458 212 A N -0.127 122.707 122.820 0.024 0.000 1.930 212 A HA 0.283 4.603 4.320 -0.000 0.000 0.215 212 A C 1.694 179.356 177.584 0.130 0.000 1.176 212 A CA 0.548 52.630 52.037 0.076 0.000 0.632 212 A CB 0.029 19.073 19.000 0.073 0.000 0.819 212 A HN 0.414 nan 8.150 nan 0.000 0.445 213 L N 1.909 123.183 121.223 0.084 0.000 2.384 213 L HA 0.081 4.421 4.340 -0.000 0.000 0.258 213 L C -0.413 176.451 176.870 -0.010 0.000 1.266 213 L CA -0.164 54.744 54.840 0.113 0.000 1.162 213 L CB -0.158 41.953 42.059 0.086 0.000 1.375 213 L HN 0.314 nan 8.230 nan 0.000 0.420 214 K N 3.485 123.755 120.400 -0.217 0.000 2.350 214 K HA 0.135 4.455 4.320 -0.000 0.000 0.279 214 K C -1.351 175.042 176.600 -0.345 0.000 1.027 214 K CA -1.521 54.486 56.287 -0.467 0.000 0.969 214 K CB 0.855 32.788 32.500 -0.944 0.000 0.954 214 K HN 0.164 nan 8.250 nan 0.000 0.474 215 P HA -0.203 nan 4.420 nan 0.000 0.222 215 P C 0.478 177.722 177.300 -0.094 0.000 1.147 215 P CA 1.227 64.258 63.100 -0.115 0.000 0.790 215 P CB 0.191 31.805 31.700 -0.144 0.000 0.780 216 E N -1.023 119.060 120.200 -0.195 0.000 2.472 216 E HA -0.164 4.186 4.350 -0.000 0.000 0.200 216 E C 0.920 177.533 176.600 0.021 0.000 1.046 216 E CA 0.822 57.156 56.400 -0.111 0.000 0.871 216 E CB -0.861 28.757 29.700 -0.137 0.000 0.806 216 E HN 0.330 nan 8.360 nan 0.000 0.533 217 Y N 0.433 120.760 120.300 0.046 0.000 2.546 217 Y HA 0.073 4.622 4.550 -0.000 0.000 0.287 217 Y C 2.130 178.073 175.900 0.072 0.000 1.158 217 Y CA -0.345 57.787 58.100 0.054 0.000 1.307 217 Y CB 0.004 38.500 38.460 0.061 0.000 1.036 217 Y HN -0.079 nan 8.280 nan 0.000 0.532 218 V N -1.247 118.796 119.914 0.215 0.000 2.922 218 V HA 0.039 4.159 4.120 -0.000 0.000 0.242 218 V C 2.422 178.626 176.094 0.184 0.000 1.094 218 V CA 0.959 63.386 62.300 0.211 0.000 1.106 218 V CB -0.814 31.165 31.823 0.261 0.000 0.799 218 V HN 0.264 nan 8.190 nan 0.000 0.474 219 A N 1.238 124.190 122.820 0.221 0.000 1.903 219 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 219 A C 0.429 177.984 177.584 -0.048 0.000 1.191 219 A CA 2.534 54.647 52.037 0.126 0.000 0.638 219 A CB -2.014 17.055 19.000 0.116 0.000 0.823 219 A HN 0.517 nan 8.150 nan 0.000 0.451 220 P HA -0.165 nan 4.420 nan 0.000 0.216 220 P C 1.646 178.952 177.300 0.010 0.000 1.150 220 P CA 1.169 64.265 63.100 -0.006 0.000 0.843 220 P CB -0.095 31.616 31.700 0.017 0.000 0.787 221 L N -0.833 120.390 121.223 -0.001 0.000 2.056 221 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 221 L C 2.165 179.005 176.870 -0.049 0.000 1.078 221 L CA 1.718 56.553 54.840 -0.009 0.000 0.749 221 L CB -1.125 40.900 42.059 -0.056 0.000 0.901 221 L HN -0.209 nan 8.230 nan 0.000 0.433 222 V N -0.386 119.441 119.914 -0.145 0.000 2.332 222 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 222 V C 2.563 178.571 176.094 -0.145 0.000 1.055 222 V CA 1.764 63.919 62.300 -0.242 0.000 1.038 222 V CB -0.617 30.828 31.823 -0.629 0.000 0.651 222 V HN 0.371 nan 8.190 nan 0.000 0.450 223 L N -0.769 120.317 121.223 -0.228 0.000 2.017 223 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 223 L C 2.203 179.286 176.870 0.355 0.000 1.073 223 L CA 2.128 56.901 54.840 -0.112 0.000 0.745 223 L CB -1.040 40.874 42.059 -0.242 0.000 0.894 223 L HN 0.569 nan 8.230 nan 0.000 0.432 224 W N 0.250 121.588 121.300 0.064 0.000 2.333 224 W HA -0.256 4.404 4.660 -0.000 0.000 0.316 224 W C 2.007 178.585 176.519 0.099 0.000 1.215 224 W CA 1.357 58.737 57.345 0.058 0.000 1.278 224 W CB -0.234 29.186 29.460 -0.067 0.000 1.154 224 W HN 0.103 nan 8.180 nan 0.000 0.486 225 L N 0.666 121.714 121.223 -0.292 0.000 2.353 225 L HA -0.211 4.129 4.340 -0.000 0.000 0.220 225 L C 2.030 178.806 176.870 -0.157 0.000 1.133 225 L CA 0.786 55.389 54.840 -0.395 0.000 0.798 225 L CB -0.618 41.293 42.059 -0.247 0.000 0.922 225 L HN 0.043 nan 8.230 nan 0.000 0.445 226 C N -1.837 117.504 119.300 0.068 0.000 2.855 226 C HA 0.134 4.594 4.460 -0.000 0.000 0.279 226 C C 1.128 176.340 174.990 0.371 0.000 1.270 226 C CA -0.647 58.504 59.018 0.222 0.000 1.702 226 C CB -1.365 26.603 27.740 0.381 0.000 1.949 226 C HN 0.319 nan 8.230 nan 0.000 0.618 227 H N 1.768 120.918 119.070 0.134 0.000 2.511 227 H HA 0.085 4.641 4.556 -0.000 0.000 0.346 227 H C 1.193 176.498 175.328 -0.038 0.000 1.128 227 H CA 0.524 56.573 56.048 0.001 0.000 1.342 227 H CB 0.961 30.711 29.762 -0.020 0.000 1.470 227 H HN 0.516 nan 8.280 nan 0.000 0.546 228 E N 1.376 121.264 120.200 -0.520 0.000 2.160 228 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 228 E C 1.418 178.029 176.600 0.020 0.000 0.991 228 E CA 1.518 57.846 56.400 -0.120 0.000 0.810 228 E CB -0.005 29.552 29.700 -0.239 0.000 0.742 228 E HN 0.521 nan 8.360 nan 0.000 0.466 229 S N 0.190 116.040 115.700 0.250 0.000 2.522 229 S HA -0.013 4.457 4.470 -0.000 0.000 0.227 229 S C 1.133 175.824 174.600 0.152 0.000 0.986 229 S CA 0.049 58.423 58.200 0.291 0.000 0.929 229 S CB -0.439 63.013 63.200 0.421 0.000 0.769 229 S HN 0.428 nan 8.310 nan 0.000 0.529 230 C N 2.775 122.002 119.300 -0.122 0.000 2.632 230 C HA 0.366 4.826 4.460 -0.000 0.000 0.415 230 C C 1.539 176.469 174.990 -0.100 0.000 1.332 230 C CA -0.058 58.637 59.018 -0.538 0.000 1.874 230 C CB 0.136 27.206 27.740 -1.117 0.000 2.596 230 C HN 0.588 nan 8.230 nan 0.000 0.590 231 E N 1.469 121.635 120.200 -0.057 0.000 2.460 231 E HA 0.056 4.406 4.350 -0.000 0.000 0.200 231 E C 0.352 176.808 176.600 -0.239 0.000 1.011 231 E CA -0.027 56.362 56.400 -0.018 0.000 0.912 231 E CB 0.188 29.914 29.700 0.043 0.000 0.953 231 E HN 0.855 nan 8.360 nan 0.000 0.494 232 E N 1.943 122.027 120.200 -0.194 0.000 2.480 232 E HA 0.092 4.442 4.350 -0.000 0.000 0.258 232 E C -0.546 175.872 176.600 -0.304 0.000 0.984 232 E CA 0.222 56.531 56.400 -0.152 0.000 0.930 232 E CB 0.122 29.800 29.700 -0.037 0.000 0.936 232 E HN 0.097 nan 8.360 nan 0.000 0.466 233 N N 2.506 121.054 118.700 -0.254 0.000 2.310 233 N HA 0.463 5.203 4.740 -0.000 0.000 0.292 233 N C -0.474 175.001 175.510 -0.058 0.000 1.049 233 N CA 0.310 53.226 53.050 -0.223 0.000 0.849 233 N CB 1.754 40.022 38.487 -0.366 0.000 1.532 233 N HN 0.548 nan 8.380 nan 0.000 0.479 234 G N 1.132 109.934 108.800 0.003 0.000 2.160 234 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.244 234 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.244 234 G C 0.368 175.256 174.900 -0.020 0.000 1.022 234 G CA 0.110 45.215 45.100 0.010 0.000 0.741 234 G HN 0.855 nan 8.290 nan 0.000 0.508 235 G N -1.123 107.680 108.800 0.005 0.000 2.437 235 G HA2 0.754 4.714 3.960 -0.000 0.000 0.319 235 G HA3 0.754 4.714 3.960 -0.000 0.000 0.319 235 G C -0.690 174.028 174.900 -0.303 0.000 1.158 235 G CA -0.531 44.459 45.100 -0.183 0.000 0.899 235 G HN 1.124 nan 8.290 nan 0.000 0.502 236 L N 0.503 121.313 121.223 -0.689 0.000 2.376 236 L HA 0.766 5.106 4.340 -0.000 0.000 0.275 236 L C -1.674 174.736 176.870 -0.767 0.000 0.987 236 L CA -1.030 53.521 54.840 -0.482 0.000 0.828 236 L CB 1.066 42.932 42.059 -0.321 0.000 1.249 236 L HN 0.351 nan 8.230 nan 0.000 0.409 237 F N 2.483 122.417 119.950 -0.027 0.000 2.520 237 F HA 0.557 5.084 4.527 -0.000 0.000 0.322 237 F C 0.299 176.115 175.800 0.026 0.000 1.103 237 F CA -0.623 57.365 58.000 -0.020 0.000 0.926 237 F CB 1.842 40.823 39.000 -0.031 0.000 1.154 237 F HN 0.402 nan 8.300 nan 0.000 0.453 238 E N 1.580 121.911 120.200 0.218 0.000 2.231 238 E HA 0.626 4.976 4.350 -0.000 0.000 0.277 238 E C -1.324 175.460 176.600 0.306 0.000 0.999 238 E CA -0.808 55.767 56.400 0.292 0.000 0.827 238 E CB 2.687 32.627 29.700 0.401 0.000 1.101 238 E HN 0.416 nan 8.360 nan 0.000 0.393 239 V N 1.614 121.722 119.914 0.323 0.000 2.817 239 V HA 0.798 4.918 4.120 -0.000 0.000 0.303 239 V C -1.037 175.237 176.094 0.300 0.000 1.151 239 V CA 0.071 62.537 62.300 0.277 0.000 0.929 239 V CB 1.774 33.698 31.823 0.168 0.000 1.030 239 V HN 0.803 nan 8.190 nan 0.000 0.427 240 G N 3.637 112.635 108.800 0.329 0.000 2.377 240 G HA2 0.654 4.614 3.960 -0.000 0.000 0.297 240 G HA3 0.654 4.614 3.960 -0.000 0.000 0.297 240 G C 0.237 175.301 174.900 0.273 0.000 1.547 240 G CA 0.442 45.711 45.100 0.282 0.000 0.833 240 G HN 2.185 nan 8.290 nan 0.000 0.583 241 A N -1.159 121.824 122.820 0.272 0.000 4.029 241 A HA 0.313 4.633 4.320 -0.000 0.000 0.268 241 A C 2.493 179.985 177.584 -0.154 0.000 0.943 241 A CA 2.717 54.832 52.037 0.131 0.000 1.137 241 A CB -1.460 17.591 19.000 0.086 0.000 1.074 241 A HN 3.129 nan 8.150 nan 0.000 0.854 242 G N -4.069 104.707 108.800 -0.040 0.000 2.205 242 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.180 242 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.180 242 G C -0.159 174.786 174.900 0.075 0.000 1.004 242 G CA 0.484 45.519 45.100 -0.109 0.000 0.670 242 G HN 2.034 nan 8.290 nan 0.000 0.496 243 W N 0.901 122.181 121.300 -0.033 0.000 2.639 243 W HA 0.795 5.455 4.660 0.000 0.000 0.347 243 W C -0.565 175.974 176.519 0.034 0.000 1.067 243 W CA -1.081 56.261 57.345 -0.005 0.000 1.218 243 W CB 0.953 30.412 29.460 -0.001 0.000 1.393 243 W HN 0.100 nan 8.180 nan 0.000 0.557 244 I N 4.762 124.776 120.570 -0.927 0.000 2.619 244 I HA 0.710 4.880 4.170 -0.000 0.000 0.292 244 I C 0.221 175.345 176.117 -1.656 0.000 1.100 244 I CA -0.987 59.737 61.300 -0.960 0.000 1.043 244 I CB 2.014 39.770 38.000 -0.407 0.000 1.239 244 I HN 0.610 nan 8.210 nan 0.000 0.420 245 G N 3.359 111.393 108.800 -1.277 0.000 2.642 245 G HA2 0.625 4.585 3.960 -0.000 0.000 0.293 245 G HA3 0.625 4.585 3.960 -0.000 0.000 0.293 245 G C -1.912 172.956 174.900 -0.054 0.000 1.341 245 G CA -0.618 44.127 45.100 -0.592 0.000 0.916 245 G HN 0.532 nan 8.290 nan 0.000 0.474 246 K N -0.020 120.373 120.400 -0.012 0.000 2.259 246 K HA 0.688 5.008 4.320 -0.000 0.000 0.252 246 K C -1.266 175.237 176.600 -0.161 0.000 0.936 246 K CA -0.710 55.482 56.287 -0.158 0.000 0.810 246 K CB 1.486 33.900 32.500 -0.143 0.000 1.143 246 K HN 0.199 nan 8.250 nan 0.000 0.427 247 L N 3.775 124.830 121.223 -0.280 0.000 2.334 247 L HA 0.615 4.955 4.340 -0.000 0.000 0.273 247 L C -0.278 176.410 176.870 -0.304 0.000 1.013 247 L CA -0.384 54.306 54.840 -0.250 0.000 0.816 247 L CB 1.631 43.525 42.059 -0.275 0.000 1.278 247 L HN 0.740 nan 8.230 nan 0.000 0.431 248 R N 0.494 120.830 120.500 -0.274 0.000 2.739 248 R HA 0.492 4.832 4.340 -0.000 0.000 0.271 248 R C -1.832 174.316 176.300 -0.254 0.000 1.010 248 R CA -0.924 55.022 56.100 -0.256 0.000 0.897 248 R CB 0.815 31.053 30.300 -0.102 0.000 1.236 248 R HN 0.419 nan 8.270 nan 0.000 0.466 249 W N 1.509 122.794 121.300 -0.025 0.000 2.216 249 W HA 0.229 4.889 4.660 -0.000 0.000 0.326 249 W C 0.301 176.837 176.519 0.029 0.000 1.319 249 W CA -0.057 57.290 57.345 0.002 0.000 1.213 249 W CB 0.816 30.281 29.460 0.009 0.000 1.171 249 W HN 0.362 nan 8.180 nan 0.000 0.557 250 E N 2.126 122.548 120.200 0.370 0.000 2.221 250 E HA 0.502 4.852 4.350 -0.000 0.000 0.268 250 E C -0.709 176.140 176.600 0.415 0.000 0.933 250 E CA -1.259 55.329 56.400 0.313 0.000 0.809 250 E CB 2.060 31.924 29.700 0.274 0.000 1.190 250 E HN 0.307 nan 8.360 nan 0.000 0.406 251 R N 1.231 121.906 120.500 0.291 0.000 2.538 251 R HA 0.191 4.531 4.340 -0.000 0.000 0.292 251 R C -0.654 175.631 176.300 -0.026 0.000 1.008 251 R CA -0.388 55.794 56.100 0.138 0.000 0.896 251 R CB 1.471 31.795 30.300 0.041 0.000 1.187 251 R HN 0.705 nan 8.270 nan 0.000 0.440 252 T N 1.053 115.408 114.554 -0.331 0.000 2.937 252 T HA 0.045 4.395 4.350 -0.000 0.000 0.316 252 T C 1.784 176.349 174.700 -0.226 0.000 1.079 252 T CA -0.400 61.424 62.100 -0.460 0.000 1.131 252 T CB 0.558 68.981 68.868 -0.741 0.000 1.000 252 T HN 0.570 nan 8.240 nan 0.000 0.549 253 L N 2.351 123.472 121.223 -0.171 0.000 2.127 253 L HA 0.116 4.456 4.340 -0.000 0.000 0.211 253 L C 2.012 178.805 176.870 -0.128 0.000 1.089 253 L CA 1.273 56.045 54.840 -0.113 0.000 0.757 253 L CB -1.654 40.355 42.059 -0.082 0.000 0.899 253 L HN 1.271 nan 8.230 nan 0.000 0.434 254 G N -0.652 108.041 108.800 -0.180 0.000 2.642 254 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.231 254 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.231 254 G C -0.551 174.277 174.900 -0.120 0.000 1.338 254 G CA -0.336 44.660 45.100 -0.173 0.000 0.883 254 G HN 0.656 nan 8.290 nan 0.000 0.570 255 A N -0.969 121.795 122.820 -0.093 0.000 2.398 255 A HA 0.746 5.066 4.320 -0.000 0.000 0.301 255 A C -0.145 177.419 177.584 -0.033 0.000 1.041 255 A CA -0.454 51.550 52.037 -0.055 0.000 0.711 255 A CB 1.132 20.107 19.000 -0.041 0.000 1.240 255 A HN 1.230 nan 8.150 nan 0.000 0.420 256 I N 3.818 124.372 120.570 -0.026 0.000 2.308 256 I HA 0.136 4.306 4.170 -0.000 0.000 0.293 256 I C 1.280 177.393 176.117 -0.006 0.000 1.078 256 I CA -0.146 61.145 61.300 -0.015 0.000 1.292 256 I CB 1.171 39.162 38.000 -0.015 0.000 1.423 256 I HN 0.606 nan 8.210 nan 0.000 0.493 257 V N 2.850 122.766 119.914 0.004 0.000 3.471 257 V HA 0.203 4.323 4.120 -0.000 0.000 0.258 257 V C 1.146 177.246 176.094 0.010 0.000 1.192 257 V CA 0.010 62.318 62.300 0.012 0.000 1.116 257 V CB -0.310 31.532 31.823 0.032 0.000 0.792 257 V HN 0.709 nan 8.190 nan 0.000 0.459 258 R N 1.320 121.827 120.500 0.012 0.000 2.390 258 R HA 0.412 4.751 4.340 -0.000 0.000 0.291 258 R C -0.335 175.972 176.300 0.013 0.000 1.070 258 R CA -0.138 55.973 56.100 0.018 0.000 1.014 258 R CB 0.644 30.957 30.300 0.021 0.000 1.007 258 R HN 0.593 nan 8.270 nan 0.000 0.466 259 Q N 1.644 121.456 119.800 0.021 0.000 2.306 259 Q HA 0.295 4.635 4.340 -0.000 0.000 0.265 259 Q C -0.537 175.504 176.000 0.068 0.000 1.022 259 Q CA -0.711 55.102 55.803 0.016 0.000 0.853 259 Q CB 1.781 30.487 28.738 -0.054 0.000 1.327 259 Q HN 0.644 nan 8.270 nan 0.000 0.449 260 K N 1.355 121.791 120.400 0.060 0.000 2.511 260 K HA -0.052 4.268 4.320 -0.000 0.000 0.280 260 K C 0.109 176.792 176.600 0.140 0.000 1.008 260 K CA 0.886 57.217 56.287 0.073 0.000 1.050 260 K CB -0.922 31.607 32.500 0.048 0.000 0.889 260 K HN 0.976 nan 8.250 nan 0.000 0.484 261 N N -0.571 118.183 118.700 0.090 0.000 2.936 261 N HA -0.179 4.561 4.740 -0.000 0.000 0.236 261 N C -0.705 174.783 175.510 -0.038 0.000 0.930 261 N CA 1.291 54.364 53.050 0.037 0.000 0.966 261 N CB -1.189 37.310 38.487 0.021 0.000 1.090 261 N HN 0.887 nan 8.380 nan 0.000 0.592 262 H N -0.305 118.764 119.070 -0.001 0.000 2.495 262 H HA 0.448 5.004 4.556 -0.000 0.000 0.348 262 H C -2.301 173.027 175.328 -0.001 0.000 1.113 262 H CA -1.644 54.404 56.048 -0.001 0.000 1.195 262 H CB 1.124 30.886 29.762 0.000 0.000 1.521 262 H HN -0.087 nan 8.280 nan 0.000 0.509 263 P HA -0.012 nan 4.420 nan 0.000 0.268 263 P C -0.259 177.078 177.300 0.061 0.000 1.204 263 P CA -0.129 63.000 63.100 0.048 0.000 0.768 263 P CB 0.582 32.296 31.700 0.022 0.000 0.842 264 M N 3.146 122.771 119.600 0.041 0.000 2.188 264 M HA 0.167 4.647 4.480 -0.000 0.000 0.354 264 M C -0.085 176.230 176.300 0.025 0.000 1.342 264 M CA 0.249 55.569 55.300 0.034 0.000 1.117 264 M CB 0.237 32.853 32.600 0.026 0.000 1.670 264 M HN 0.461 nan 8.290 nan 0.000 0.466 265 T N 2.386 116.954 114.554 0.024 0.000 2.912 265 T HA 0.584 4.934 4.350 -0.000 0.000 0.288 265 T C -1.988 172.715 174.700 0.006 0.000 1.030 265 T CA -1.621 60.487 62.100 0.014 0.000 1.020 265 T CB 1.446 70.323 68.868 0.015 0.000 1.056 265 T HN 0.527 nan 8.240 nan 0.000 0.480 266 P HA -0.048 nan 4.420 nan 0.000 0.220 266 P C 0.842 178.125 177.300 -0.029 0.000 1.148 266 P CA 1.002 64.087 63.100 -0.026 0.000 0.803 266 P CB 0.209 31.883 31.700 -0.043 0.000 0.782 267 E N 0.521 120.710 120.200 -0.017 0.000 2.153 267 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 267 E C 2.262 178.864 176.600 0.003 0.000 0.988 267 E CA 1.461 57.853 56.400 -0.013 0.000 0.811 267 E CB -0.995 28.701 29.700 -0.007 0.000 0.746 267 E HN 0.246 nan 8.360 nan 0.000 0.466 268 A N 0.410 123.238 122.820 0.013 0.000 1.929 268 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 268 A C 2.407 180.023 177.584 0.052 0.000 1.176 268 A CA 1.001 53.054 52.037 0.026 0.000 0.628 268 A CB -0.540 18.473 19.000 0.022 0.000 0.816 268 A HN 0.143 nan 8.150 nan 0.000 0.444 269 V N 0.523 120.472 119.914 0.057 0.000 2.255 269 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 269 V C 2.552 178.739 176.094 0.154 0.000 1.051 269 V CA 2.437 64.809 62.300 0.120 0.000 1.018 269 V CB -0.687 31.183 31.823 0.078 0.000 0.641 269 V HN 0.692 nan 8.190 nan 0.000 0.445 270 K N 0.341 120.753 120.400 0.020 0.000 2.032 270 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 270 K C 2.147 178.798 176.600 0.085 0.000 1.048 270 K CA 1.773 58.048 56.287 -0.020 0.000 0.927 270 K CB -0.368 32.084 32.500 -0.080 0.000 0.712 270 K HN 0.428 nan 8.250 nan 0.000 0.441 271 A N 1.194 124.053 122.820 0.066 0.000 2.019 271 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 271 A C 1.368 179.008 177.584 0.094 0.000 1.164 271 A CA 1.417 53.494 52.037 0.066 0.000 0.644 271 A CB -0.229 18.793 19.000 0.036 0.000 0.805 271 A HN 0.409 nan 8.150 nan 0.000 0.449 272 N N -1.598 117.178 118.700 0.127 0.000 2.235 272 N HA -0.002 4.738 4.740 -0.000 0.000 0.209 272 N C 0.982 176.586 175.510 0.156 0.000 1.122 272 N CA -0.252 52.863 53.050 0.109 0.000 0.845 272 N CB -0.073 38.455 38.487 0.068 0.000 1.004 272 N HN 0.755 nan 8.380 nan 0.000 0.499 273 W N 2.073 123.364 121.300 -0.015 0.000 2.338 273 W HA -0.252 4.408 4.660 -0.000 0.000 0.304 273 W C 2.080 178.591 176.519 -0.014 0.000 1.212 273 W CA 1.112 58.449 57.345 -0.014 0.000 1.264 273 W CB 0.217 29.674 29.460 -0.004 0.000 1.142 273 W HN -0.015 nan 8.180 nan 0.000 0.512 274 K N 0.896 121.328 120.400 0.054 0.000 2.057 274 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 274 K C 2.007 178.537 176.600 -0.116 0.000 1.049 274 K CA 1.892 58.155 56.287 -0.040 0.000 0.931 274 K CB -0.649 31.866 32.500 0.025 0.000 0.714 274 K HN 0.300 nan 8.250 nan 0.000 0.440 275 K N -0.143 120.204 120.400 -0.088 0.000 2.057 275 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 275 K C 2.183 178.661 176.600 -0.203 0.000 1.050 275 K CA 1.862 58.081 56.287 -0.113 0.000 0.935 275 K CB -0.305 32.155 32.500 -0.065 0.000 0.715 275 K HN 0.300 nan 8.250 nan 0.000 0.439 276 I N 0.735 121.155 120.570 -0.251 0.000 2.248 276 I HA -0.360 3.810 4.170 -0.000 0.000 0.248 276 I C 1.967 177.775 176.117 -0.516 0.000 1.107 276 I CA 1.056 62.134 61.300 -0.370 0.000 1.373 276 I CB -0.133 37.604 38.000 -0.439 0.000 1.055 276 I HN 0.299 nan 8.210 nan 0.000 0.418 277 C N -0.139 118.822 119.300 -0.565 0.000 2.697 277 C HA 0.103 4.563 4.460 -0.000 0.000 0.267 277 C C 0.942 175.723 174.990 -0.347 0.000 1.278 277 C CA -0.644 58.067 59.018 -0.512 0.000 1.708 277 C CB -1.241 26.177 27.740 -0.536 0.000 1.860 277 C HN 0.336 nan 8.230 nan 0.000 0.589 278 D N -0.018 120.198 120.400 -0.307 0.000 2.325 278 D HA 0.141 4.781 4.640 -0.000 0.000 0.251 278 D C 0.218 176.382 176.300 -0.227 0.000 1.196 278 D CA -0.273 53.630 54.000 -0.162 0.000 0.866 278 D CB 0.237 40.971 40.800 -0.110 0.000 1.101 278 D HN 0.331 nan 8.370 nan 0.000 0.476 279 F N 0.904 120.829 119.950 -0.042 0.000 2.765 279 F HA 0.000 4.527 4.527 -0.000 0.000 0.302 279 F C 1.326 177.119 175.800 -0.011 0.000 1.111 279 F CA -0.143 57.844 58.000 -0.022 0.000 1.359 279 F CB 0.238 39.234 39.000 -0.006 0.000 1.097 279 F HN 0.248 nan 8.300 nan 0.000 0.577 280 E N 1.484 121.749 120.200 0.109 0.000 2.493 280 E HA -0.061 4.289 4.350 -0.000 0.000 0.255 280 E C 0.575 177.200 176.600 0.041 0.000 0.999 280 E CA 0.046 56.486 56.400 0.066 0.000 0.934 280 E CB -0.606 29.115 29.700 0.034 0.000 0.940 280 E HN 0.490 nan 8.360 nan 0.000 0.473 281 N N 0.578 119.308 118.700 0.050 0.000 2.741 281 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 281 N C -0.167 175.367 175.510 0.040 0.000 1.115 281 N CA 0.963 54.035 53.050 0.037 0.000 0.724 281 N CB -1.870 36.626 38.487 0.015 0.000 1.090 281 N HN 0.866 nan 8.380 nan 0.000 0.558 282 A N 0.437 123.306 122.820 0.081 0.000 2.531 282 A HA 0.399 4.719 4.320 -0.000 0.000 0.236 282 A C 1.101 178.734 177.584 0.083 0.000 1.062 282 A CA 0.522 52.615 52.037 0.094 0.000 0.760 282 A CB 0.308 19.472 19.000 0.273 0.000 0.995 282 A HN 0.518 nan 8.150 nan 0.000 0.501 283 S N 1.083 116.818 115.700 0.059 0.000 2.655 283 S HA 0.565 5.035 4.470 -0.000 0.000 0.265 283 S C -0.315 174.337 174.600 0.086 0.000 1.240 283 S CA -0.441 57.792 58.200 0.055 0.000 0.986 283 S CB 0.737 63.954 63.200 0.028 0.000 0.985 283 S HN 0.492 nan 8.310 nan 0.000 0.562 284 K N 1.886 122.329 120.400 0.073 0.000 2.679 284 K HA 0.405 4.725 4.320 -0.000 0.000 0.188 284 K C -2.763 173.883 176.600 0.077 0.000 1.055 284 K CA -1.788 54.551 56.287 0.087 0.000 1.006 284 K CB 1.122 33.663 32.500 0.068 0.000 1.317 284 K HN 0.486 nan 8.250 nan 0.000 0.584 285 P HA 0.033 nan 4.420 nan 0.000 0.271 285 P C -0.224 177.119 177.300 0.072 0.000 1.220 285 P CA -0.105 63.033 63.100 0.063 0.000 0.768 285 P CB 1.634 33.363 31.700 0.047 0.000 0.848 286 Q N 1.106 120.936 119.800 0.049 0.000 2.352 286 Q HA 0.129 4.469 4.340 -0.000 0.000 0.212 286 Q C 0.360 176.384 176.000 0.041 0.000 0.888 286 Q CA 0.399 56.230 55.803 0.047 0.000 0.934 286 Q CB 0.369 29.128 28.738 0.035 0.000 1.093 286 Q HN 0.679 nan 8.270 nan 0.000 0.523 287 S N -2.491 113.229 115.700 0.033 0.000 2.587 287 S HA 0.282 4.752 4.470 -0.000 0.000 0.269 287 S C 0.417 175.024 174.600 0.011 0.000 1.154 287 S CA -0.809 57.405 58.200 0.024 0.000 0.824 287 S CB -0.037 63.175 63.200 0.021 0.000 1.118 287 S HN 0.103 nan 8.310 nan 0.000 0.462 288 I N 1.206 121.780 120.570 0.006 0.000 2.208 288 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 288 I C 2.346 178.459 176.117 -0.006 0.000 1.097 288 I CA 1.874 63.170 61.300 -0.006 0.000 1.363 288 I CB -0.230 37.766 38.000 -0.007 0.000 1.051 288 I HN 0.857 nan 8.210 nan 0.000 0.413 289 Q N 0.488 120.288 119.800 0.000 0.000 2.135 289 Q HA -0.306 4.034 4.340 -0.000 0.000 0.204 289 Q C 2.014 178.013 176.000 -0.001 0.000 0.981 289 Q CA 2.264 58.068 55.803 0.000 0.000 0.856 289 Q CB -0.283 28.458 28.738 0.005 0.000 0.902 289 Q HN 0.599 nan 8.270 nan 0.000 0.425 290 E N -0.446 119.755 120.200 0.001 0.000 2.051 290 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 290 E C 1.994 178.589 176.600 -0.007 0.000 0.991 290 E CA 1.308 57.709 56.400 0.001 0.000 0.799 290 E CB -0.138 29.567 29.700 0.008 0.000 0.748 290 E HN 0.273 nan 8.360 nan 0.000 0.449 291 S N -0.750 114.942 115.700 -0.013 0.000 2.345 291 S HA -0.136 4.334 4.470 -0.000 0.000 0.220 291 S C 2.089 176.673 174.600 -0.026 0.000 1.031 291 S CA 1.872 60.056 58.200 -0.026 0.000 0.996 291 S CB -0.608 62.566 63.200 -0.042 0.000 0.882 291 S HN 0.363 nan 8.310 nan 0.000 0.445 292 T N 1.016 115.556 114.554 -0.023 0.000 2.665 292 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 292 T C 1.805 176.496 174.700 -0.015 0.000 1.035 292 T CA 1.565 63.653 62.100 -0.020 0.000 1.151 292 T CB -1.142 67.717 68.868 -0.016 0.000 0.862 292 T HN 0.606 nan 8.240 nan 0.000 0.438 293 G N 1.085 109.879 108.800 -0.011 0.000 2.418 293 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 293 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 293 G C 1.924 176.818 174.900 -0.010 0.000 1.158 293 G CA 1.426 46.521 45.100 -0.008 0.000 0.771 293 G HN 0.641 nan 8.290 nan 0.000 0.545 294 S N 0.372 116.065 115.700 -0.012 0.000 2.406 294 S HA 0.042 4.512 4.470 -0.000 0.000 0.228 294 S C 2.324 176.914 174.600 -0.017 0.000 1.020 294 S CA 0.831 59.023 58.200 -0.014 0.000 0.965 294 S CB -0.296 62.894 63.200 -0.015 0.000 0.798 294 S HN 0.346 nan 8.310 nan 0.000 0.488 295 I N 1.313 121.872 120.570 -0.020 0.000 2.179 295 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 295 I C 2.409 178.517 176.117 -0.015 0.000 1.088 295 I CA 1.352 62.640 61.300 -0.020 0.000 1.357 295 I CB -0.417 37.568 38.000 -0.024 0.000 1.051 295 I HN 0.260 nan 8.210 nan 0.000 0.409 296 I N 0.709 121.272 120.570 -0.013 0.000 2.264 296 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 296 I C 2.815 178.927 176.117 -0.008 0.000 1.111 296 I CA 1.604 62.898 61.300 -0.009 0.000 1.382 296 I CB -0.337 37.658 38.000 -0.008 0.000 1.060 296 I HN 0.197 nan 8.210 nan 0.000 0.418 297 E N 0.281 120.476 120.200 -0.008 0.000 2.265 297 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 297 E C 2.115 178.711 176.600 -0.007 0.000 0.996 297 E CA 1.107 57.503 56.400 -0.007 0.000 0.832 297 E CB -0.443 29.252 29.700 -0.007 0.000 0.756 297 E HN 0.449 nan 8.360 nan 0.000 0.491 298 V N 0.994 120.902 119.914 -0.009 0.000 2.407 298 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 298 V C 2.609 178.700 176.094 -0.005 0.000 1.055 298 V CA 2.000 64.294 62.300 -0.009 0.000 1.049 298 V CB -0.581 31.235 31.823 -0.012 0.000 0.662 298 V HN 0.459 nan 8.190 nan 0.000 0.455 299 L N 0.707 121.928 121.223 -0.004 0.000 1.990 299 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 299 L C 2.686 179.556 176.870 -0.000 0.000 1.072 299 L CA 2.240 57.079 54.840 -0.002 0.000 0.755 299 L CB -0.845 41.213 42.059 -0.002 0.000 0.889 299 L HN 0.551 nan 8.230 nan 0.000 0.432 300 S N -1.442 114.258 115.700 -0.001 0.000 2.428 300 S HA -0.175 4.295 4.470 -0.000 0.000 0.230 300 S C 2.067 176.667 174.600 -0.001 0.000 1.014 300 S CA 1.185 59.385 58.200 -0.001 0.000 0.957 300 S CB -0.191 63.008 63.200 -0.001 0.000 0.784 300 S HN 0.226 nan 8.310 nan 0.000 0.499 301 K N 1.523 121.922 120.400 -0.002 0.000 2.097 301 K HA 0.160 4.480 4.320 -0.000 0.000 0.206 301 K C 1.930 178.529 176.600 -0.001 0.000 1.049 301 K CA 1.172 57.457 56.287 -0.003 0.000 0.933 301 K CB -1.001 31.496 32.500 -0.006 0.000 0.717 301 K HN 0.694 nan 8.250 nan 0.000 0.442 302 I N 0.772 121.342 120.570 0.001 0.000 2.286 302 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 302 I C 1.962 178.084 176.117 0.007 0.000 1.104 302 I CA 1.480 62.783 61.300 0.004 0.000 1.397 302 I CB -0.320 37.684 38.000 0.007 0.000 1.072 302 I HN 0.258 nan 8.210 nan 0.000 0.417 303 D N 1.399 121.803 120.400 0.006 0.000 2.310 303 D HA -0.011 4.629 4.640 -0.000 0.000 0.212 303 D C 1.387 177.691 176.300 0.006 0.000 0.965 303 D CA 0.730 54.734 54.000 0.007 0.000 0.879 303 D CB -0.187 40.616 40.800 0.005 0.000 0.921 303 D HN 0.375 nan 8.370 nan 0.000 0.510 304 S N 0.000 115.702 115.700 0.004 0.000 2.498 304 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 304 S CA 0.000 58.202 58.200 0.003 0.000 1.107 304 S CB 0.000 nan 63.200 nan 0.000 0.593 304 S HN 0.000 nan 8.310 nan 0.000 0.517