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 3a1u_1_A DATA FIRST_RESID 16 DATA SEQUENCE MVKVALAGCP NVGKTSLFNA LTGTKQYVAN WPGVTVEKKE GVFTYKGYTI DATA SEQUENCE NLIDLPGTYS LGYSSIDEKI ARDYLLKGDA DLVILVADSV NPEQSLYLLL DATA SEQUENCE EILEMEKKVI LAMTAIDEAK KTGMKIDRYE LQKHLGIPVV FTSSVTGEGL DATA SEQUENCE EELKEKIVEY AQKNTIXXRM ILDYGEKVES EIKKVENFLR DKKLRINPRY DATA SEQUENCE FALKYLSGDP EFYSEGVKLG LPELSEEERI GYRLLIAKRK REYVENVVKE DATA SEQUENCE AFAD 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 16 M HA 0.000 nan 4.480 nan 0.000 0.227 16 M C 0.000 176.333 176.300 0.055 0.000 1.140 16 M CA 0.000 55.330 55.300 0.049 0.000 0.988 16 M CB 0.000 32.615 32.600 0.025 0.000 1.302 17 V N 2.393 122.330 119.914 0.037 0.000 2.448 17 V HA 0.755 4.876 4.120 0.001 0.000 0.295 17 V C -0.081 176.020 176.094 0.013 0.000 1.025 17 V CA -1.103 61.211 62.300 0.022 0.000 0.859 17 V CB 1.767 33.591 31.823 0.002 0.000 0.988 17 V HN 1.050 nan 8.190 nan 0.000 0.431 18 K N 3.890 124.314 120.400 0.039 0.000 2.240 18 K HA 0.727 5.047 4.320 0.001 0.000 0.271 18 K C -1.294 175.364 176.600 0.096 0.000 1.018 18 K CA -0.258 56.077 56.287 0.080 0.000 0.874 18 K CB 1.536 34.102 32.500 0.109 0.000 1.098 18 K HN 0.485 nan 8.250 nan 0.000 0.458 19 V N 3.013 123.002 119.914 0.125 0.000 2.709 19 V HA 0.726 4.847 4.120 0.001 0.000 0.308 19 V C -0.711 175.496 176.094 0.189 0.000 1.062 19 V CA -1.043 61.339 62.300 0.137 0.000 0.901 19 V CB 1.716 33.611 31.823 0.120 0.000 1.003 19 V HN 0.928 nan 8.190 nan 0.000 0.425 20 A N 5.075 128.020 122.820 0.208 0.000 2.317 20 A HA 0.878 5.199 4.320 0.001 0.000 0.327 20 A C -0.797 176.881 177.584 0.157 0.000 1.178 20 A CA -0.561 51.605 52.037 0.215 0.000 0.817 20 A CB 0.769 19.979 19.000 0.349 0.000 1.189 20 A HN 0.814 nan 8.150 nan 0.000 0.489 21 L N 2.351 123.652 121.223 0.131 0.000 2.257 21 L HA 0.598 4.939 4.340 0.001 0.000 0.290 21 L C 0.524 177.439 176.870 0.075 0.000 1.044 21 L CA -0.224 54.681 54.840 0.109 0.000 0.810 21 L CB 1.213 43.344 42.059 0.120 0.000 1.193 21 L HN 0.808 nan 8.230 nan 0.000 0.425 22 A N 2.719 125.583 122.820 0.073 0.000 2.322 22 A HA 1.017 5.338 4.320 0.001 0.000 0.327 22 A C 0.018 177.624 177.584 0.036 0.000 1.134 22 A CA -0.143 51.924 52.037 0.051 0.000 0.831 22 A CB 1.842 20.880 19.000 0.064 0.000 1.288 22 A HN 0.779 nan 8.150 nan 0.000 0.472 23 G N -1.302 107.504 108.800 0.010 0.000 2.340 23 G HA2 0.437 4.398 3.960 0.001 0.000 0.300 23 G HA3 0.437 4.398 3.960 0.001 0.000 0.300 23 G C -0.629 174.230 174.900 -0.067 0.000 1.488 23 G CA -0.238 44.859 45.100 -0.004 0.000 0.878 23 G HN 1.110 nan 8.290 nan 0.000 0.618 24 C N 0.784 120.024 119.300 -0.100 0.000 2.705 24 C HA 0.456 4.916 4.460 0.001 0.000 0.382 24 C C -1.625 173.191 174.990 -0.291 0.000 1.322 24 C CA -0.386 58.462 59.018 -0.284 0.000 2.290 24 C CB 0.314 27.900 27.740 -0.257 0.000 2.650 24 C HN 0.568 nan 8.230 nan 0.000 0.695 25 P HA 0.038 nan 4.420 nan 0.000 0.262 25 P C 0.008 177.231 177.300 -0.128 0.000 1.182 25 P CA 1.043 63.988 63.100 -0.258 0.000 0.761 25 P CB 0.137 31.675 31.700 -0.270 0.000 0.795 26 N N 0.424 119.083 118.700 -0.070 0.000 2.776 26 N HA -0.129 4.612 4.740 0.001 0.000 0.249 26 N C 0.502 176.003 175.510 -0.015 0.000 1.111 26 N CA 1.116 54.149 53.050 -0.028 0.000 0.711 26 N CB -1.737 36.745 38.487 -0.008 0.000 1.065 26 N HN 0.362 nan 8.380 nan 0.000 0.556 27 V N -4.188 115.713 119.914 -0.021 0.000 3.650 27 V HA 0.559 4.680 4.120 0.001 0.000 0.271 27 V C 1.521 177.621 176.094 0.010 0.000 1.281 27 V CA 1.243 63.542 62.300 -0.001 0.000 1.120 27 V CB 0.538 32.361 31.823 0.000 0.000 0.856 27 V HN 0.576 nan 8.190 nan 0.000 0.443 28 G N 0.605 109.410 108.800 0.008 0.000 2.145 28 G HA2 -0.195 3.766 3.960 0.001 0.000 0.145 28 G HA3 -0.195 3.766 3.960 0.001 0.000 0.145 28 G C 0.550 175.469 174.900 0.031 0.000 1.017 28 G CA 0.255 45.367 45.100 0.019 0.000 0.682 28 G HN 0.442 nan 8.290 nan 0.000 0.504 29 K N -0.284 120.130 120.400 0.024 0.000 2.009 29 K HA -0.083 4.237 4.320 0.001 0.000 0.210 29 K C 2.520 179.162 176.600 0.070 0.000 1.049 29 K CA 1.985 58.295 56.287 0.039 0.000 0.929 29 K CB -0.292 32.213 32.500 0.007 0.000 0.714 29 K HN 0.304 nan 8.250 nan 0.000 0.440 30 T N 0.784 115.360 114.554 0.036 0.000 2.821 30 T HA -0.072 4.279 4.350 0.001 0.000 0.267 30 T C 2.076 176.858 174.700 0.136 0.000 1.046 30 T CA 1.240 63.379 62.100 0.065 0.000 1.139 30 T CB -0.107 68.756 68.868 -0.008 0.000 0.871 30 T HN 0.136 nan 8.240 nan 0.000 0.454 31 S N 1.340 117.088 115.700 0.079 0.000 2.368 31 S HA -0.039 4.432 4.470 0.001 0.000 0.225 31 S C 1.902 176.541 174.600 0.064 0.000 1.030 31 S CA 0.690 58.928 58.200 0.064 0.000 0.999 31 S CB -0.424 62.797 63.200 0.036 0.000 0.844 31 S HN 0.250 nan 8.310 nan 0.000 0.459 32 L N 0.922 122.189 121.223 0.073 0.000 2.056 32 L HA 0.062 4.403 4.340 0.001 0.000 0.207 32 L C 1.897 178.804 176.870 0.062 0.000 1.078 32 L CA 1.547 56.417 54.840 0.050 0.000 0.749 32 L CB -0.849 41.246 42.059 0.059 0.000 0.901 32 L HN 0.312 nan 8.230 nan 0.000 0.433 33 F N 0.555 120.493 119.950 -0.019 0.000 2.065 33 F HA -0.332 4.196 4.527 0.001 0.000 0.298 33 F C 2.263 178.048 175.800 -0.025 0.000 1.112 33 F CA 2.166 60.159 58.000 -0.011 0.000 1.212 33 F CB -0.361 38.639 39.000 -0.001 0.000 0.975 33 F HN 0.257 nan 8.300 nan 0.000 0.476 34 N N 0.802 119.574 118.700 0.121 0.000 2.120 34 N HA -0.158 4.583 4.740 0.001 0.000 0.188 34 N C 1.964 177.417 175.510 -0.096 0.000 1.024 34 N CA 1.501 54.554 53.050 0.005 0.000 0.852 34 N CB -0.970 37.566 38.487 0.082 0.000 1.003 34 N HN 0.439 nan 8.380 nan 0.000 0.424 35 A N 0.625 123.396 122.820 -0.082 0.000 2.019 35 A HA -0.040 4.281 4.320 0.001 0.000 0.219 35 A C 2.262 179.718 177.584 -0.214 0.000 1.164 35 A CA 0.961 52.930 52.037 -0.113 0.000 0.644 35 A CB -0.464 18.487 19.000 -0.083 0.000 0.805 35 A HN 0.229 nan 8.150 nan 0.000 0.449 36 L N -1.191 119.841 121.223 -0.318 0.000 2.253 36 L HA -0.020 4.321 4.340 0.001 0.000 0.205 36 L C 2.703 179.256 176.870 -0.528 0.000 1.078 36 L CA 1.532 56.020 54.840 -0.586 0.000 0.805 36 L CB -0.271 41.364 42.059 -0.707 0.000 0.963 36 L HN 0.572 nan 8.230 nan 0.000 0.459 37 T N -3.997 110.325 114.554 -0.387 0.000 3.014 37 T HA 0.328 4.679 4.350 0.001 0.000 0.250 37 T C 1.393 176.010 174.700 -0.139 0.000 1.060 37 T CA 0.439 62.394 62.100 -0.242 0.000 1.040 37 T CB 0.447 69.031 68.868 -0.473 0.000 0.971 37 T HN 0.396 nan 8.240 nan 0.000 0.497 38 G N 2.222 110.938 108.800 -0.139 0.000 2.629 38 G HA2 -0.419 3.542 3.960 0.001 0.000 0.313 38 G HA3 -0.419 3.542 3.960 0.001 0.000 0.313 38 G C 1.134 176.020 174.900 -0.024 0.000 1.217 38 G CA 1.858 46.922 45.100 -0.061 0.000 0.994 38 G HN 1.147 nan 8.290 nan 0.000 0.549 39 T N -1.621 112.936 114.554 0.004 0.000 3.129 39 T HA 0.343 4.694 4.350 0.001 0.000 0.251 39 T C 1.136 175.864 174.700 0.046 0.000 1.117 39 T CA 1.371 63.489 62.100 0.030 0.000 1.034 39 T CB 0.164 69.049 68.868 0.029 0.000 0.968 39 T HN 0.566 nan 8.240 nan 0.000 0.526 40 K N 2.914 123.334 120.400 0.033 0.000 2.480 40 K HA 0.334 4.654 4.320 0.001 0.000 0.241 40 K C 0.055 176.709 176.600 0.090 0.000 1.261 40 K CA -0.472 55.850 56.287 0.058 0.000 1.193 40 K CB -1.001 31.532 32.500 0.055 0.000 1.598 40 K HN 0.932 nan 8.250 nan 0.000 0.278 41 Q N -0.379 119.515 119.800 0.157 0.000 2.575 41 Q HA 0.631 4.972 4.340 0.001 0.000 0.290 41 Q C -1.052 175.143 176.000 0.325 0.000 0.963 41 Q CA -1.289 54.671 55.803 0.263 0.000 0.783 41 Q CB 1.493 30.399 28.738 0.282 0.000 1.467 41 Q HN 0.345 nan 8.270 nan 0.000 0.402 42 Y N -1.796 118.567 120.300 0.105 0.000 2.656 42 Y HA 0.758 5.309 4.550 0.001 0.000 0.334 42 Y C -1.655 174.244 175.900 -0.001 0.000 1.179 42 Y CA -1.149 56.975 58.100 0.040 0.000 1.050 42 Y CB 1.071 39.538 38.460 0.013 0.000 1.308 42 Y HN 0.751 nan 8.280 nan 0.000 0.456 43 V N -0.066 119.794 119.914 -0.089 0.000 2.555 43 V HA 1.077 5.198 4.120 0.001 0.000 0.302 43 V C -0.330 175.698 176.094 -0.111 0.000 1.038 43 V CA -0.078 62.091 62.300 -0.219 0.000 0.887 43 V CB 0.566 32.320 31.823 -0.115 0.000 0.991 43 V HN 1.638 nan 8.190 nan 0.000 0.434 44 A N 4.261 126.948 122.820 -0.223 0.000 2.701 44 A HA 0.873 5.194 4.320 0.001 0.000 0.290 44 A C -0.544 176.926 177.584 -0.191 0.000 1.267 44 A CA -0.440 51.526 52.037 -0.119 0.000 0.709 44 A CB 1.282 20.255 19.000 -0.045 0.000 1.352 44 A HN 1.343 nan 8.150 nan 0.000 0.519 45 N N -1.340 117.273 118.700 -0.145 0.000 2.370 45 N HA 0.531 5.272 4.740 0.001 0.000 0.303 45 N C -1.151 174.264 175.510 -0.157 0.000 1.103 45 N CA -0.563 52.420 53.050 -0.111 0.000 0.848 45 N CB 0.931 39.417 38.487 -0.002 0.000 1.235 45 N HN 0.634 nan 8.380 nan 0.000 0.496 46 W N 0.796 122.079 121.300 -0.028 0.000 2.181 46 W HA 0.244 4.904 4.660 0.001 0.000 0.335 46 W C -1.970 174.554 176.519 0.008 0.000 1.310 46 W CA -1.305 56.033 57.345 -0.013 0.000 1.226 46 W CB 0.143 29.591 29.460 -0.019 0.000 1.155 46 W HN 0.417 nan 8.180 nan 0.000 0.565 47 P HA 0.026 nan 4.420 nan 0.000 0.261 47 P C 0.793 178.179 177.300 0.144 0.000 1.183 47 P CA 1.808 65.007 63.100 0.166 0.000 0.761 47 P CB 0.337 32.138 31.700 0.169 0.000 0.785 48 G N 1.375 110.234 108.800 0.099 0.000 2.205 48 G HA2 -0.185 3.776 3.960 0.001 0.000 0.261 48 G HA3 -0.185 3.776 3.960 0.001 0.000 0.261 48 G C 0.113 175.054 174.900 0.068 0.000 0.980 48 G CA 0.280 45.425 45.100 0.075 0.000 0.632 48 G HN 0.725 nan 8.290 nan 0.000 0.533 49 V N -3.610 116.358 119.914 0.090 0.000 3.167 49 V HA 0.915 5.036 4.120 0.001 0.000 0.310 49 V C 1.091 177.235 176.094 0.082 0.000 1.207 49 V CA 0.670 63.015 62.300 0.076 0.000 1.059 49 V CB 1.313 33.180 31.823 0.073 0.000 1.079 49 V HN 0.907 nan 8.190 nan 0.000 0.446 50 T N -2.181 112.411 114.554 0.064 0.000 3.060 50 T HA 0.232 4.583 4.350 0.001 0.000 0.249 50 T C 0.544 175.285 174.700 0.069 0.000 1.079 50 T CA 0.258 62.390 62.100 0.054 0.000 1.013 50 T CB -0.091 68.796 68.868 0.033 0.000 0.975 50 T HN 0.681 nan 8.240 nan 0.000 0.518 51 V N 3.015 122.994 119.914 0.108 0.000 2.673 51 V HA 0.099 4.220 4.120 0.001 0.000 0.303 51 V C 0.767 176.983 176.094 0.203 0.000 1.046 51 V CA -0.630 61.755 62.300 0.143 0.000 1.126 51 V CB 0.580 32.490 31.823 0.144 0.000 0.934 51 V HN 0.588 nan 8.190 nan 0.000 0.487 52 E N 5.187 125.452 120.200 0.109 0.000 2.376 52 E HA 0.080 4.431 4.350 0.001 0.000 0.266 52 E C -0.203 176.360 176.600 -0.062 0.000 1.009 52 E CA -0.359 56.037 56.400 -0.005 0.000 0.902 52 E CB 0.543 30.219 29.700 -0.041 0.000 0.972 52 E HN 0.632 nan 8.360 nan 0.000 0.439 53 K N 4.813 124.944 120.400 -0.449 0.000 2.265 53 K HA 0.199 4.520 4.320 0.001 0.000 0.267 53 K C -0.914 175.320 176.600 -0.609 0.000 0.994 53 K CA -0.674 55.093 56.287 -0.866 0.000 0.860 53 K CB 1.055 32.549 32.500 -1.676 0.000 1.099 53 K HN 0.380 nan 8.250 nan 0.000 0.448 54 K N 3.605 123.700 120.400 -0.509 0.000 2.235 54 K HA 0.180 4.501 4.320 0.001 0.000 0.266 54 K C -1.350 174.934 176.600 -0.527 0.000 0.980 54 K CA -0.466 55.494 56.287 -0.545 0.000 0.849 54 K CB 1.381 33.530 32.500 -0.585 0.000 1.098 54 K HN 0.687 nan 8.250 nan 0.000 0.445 55 E N 2.209 122.144 120.200 -0.441 0.000 2.340 55 E HA 0.613 4.964 4.350 0.001 0.000 0.273 55 E C -1.289 175.465 176.600 0.256 0.000 0.891 55 E CA -0.987 55.343 56.400 -0.117 0.000 0.757 55 E CB 1.922 31.448 29.700 -0.290 0.000 1.231 55 E HN 0.765 nan 8.360 nan 0.000 0.439 56 G N 0.678 109.704 108.800 0.378 0.000 2.687 56 G HA2 0.624 4.584 3.960 0.001 0.000 0.291 56 G HA3 0.624 4.584 3.960 0.001 0.000 0.291 56 G C -1.531 173.447 174.900 0.130 0.000 1.420 56 G CA -0.498 44.726 45.100 0.207 0.000 0.796 56 G HN 0.417 nan 8.290 nan 0.000 0.485 57 V N -0.020 119.949 119.914 0.093 0.000 2.932 57 V HA 0.788 4.909 4.120 0.001 0.000 0.307 57 V C -0.962 175.219 176.094 0.146 0.000 1.147 57 V CA -0.706 61.637 62.300 0.070 0.000 0.951 57 V CB 1.412 33.263 31.823 0.047 0.000 1.031 57 V HN 1.060 nan 8.190 nan 0.000 0.426 58 F N 0.350 120.298 119.950 -0.002 0.000 2.643 58 F HA 0.941 5.468 4.527 0.001 0.000 0.314 58 F C -0.227 175.613 175.800 0.067 0.000 1.096 58 F CA -0.788 57.220 58.000 0.013 0.000 0.953 58 F CB 1.905 40.895 39.000 -0.016 0.000 1.345 58 F HN 0.483 nan 8.300 nan 0.000 0.468 59 T N -0.288 114.400 114.554 0.224 0.000 2.829 59 T HA 0.617 4.967 4.350 0.001 0.000 0.280 59 T C -1.790 173.122 174.700 0.352 0.000 0.999 59 T CA -0.609 61.583 62.100 0.153 0.000 0.983 59 T CB 1.612 70.543 68.868 0.105 0.000 0.968 59 T HN 0.940 nan 8.240 nan 0.000 0.446 60 Y N 1.611 122.011 120.300 0.167 0.000 2.330 60 Y HA 0.395 4.945 4.550 0.001 0.000 0.324 60 Y C 0.145 176.185 175.900 0.235 0.000 1.093 60 Y CA -1.109 57.123 58.100 0.220 0.000 1.103 60 Y CB 1.305 39.937 38.460 0.287 0.000 1.183 60 Y HN 0.932 nan 8.280 nan 0.000 0.433 61 K N 4.870 125.056 120.400 -0.358 0.000 3.071 61 K HA -0.259 4.062 4.320 0.001 0.000 0.262 61 K C 1.007 177.576 176.600 -0.052 0.000 0.977 61 K CA 1.200 57.332 56.287 -0.258 0.000 0.721 61 K CB -1.498 30.779 32.500 -0.371 0.000 1.293 61 K HN 1.448 nan 8.250 nan 0.000 0.475 62 G N -1.226 107.551 108.800 -0.037 0.000 2.304 62 G HA2 -0.384 3.577 3.960 0.001 0.000 0.252 62 G HA3 -0.384 3.577 3.960 0.001 0.000 0.252 62 G C 0.144 174.986 174.900 -0.097 0.000 1.014 62 G CA 0.536 45.583 45.100 -0.088 0.000 0.619 62 G HN 0.352 nan 8.290 nan 0.000 0.525 63 Y N 1.618 121.907 120.300 -0.019 0.000 2.457 63 Y HA 0.455 5.005 4.550 0.001 0.000 0.341 63 Y C 1.231 177.100 175.900 -0.052 0.000 1.240 63 Y CA 1.021 59.113 58.100 -0.013 0.000 1.437 63 Y CB 0.855 39.333 38.460 0.030 0.000 1.328 63 Y HN 0.024 nan 8.280 nan 0.000 0.588 64 T N 4.961 119.561 114.554 0.076 0.000 2.788 64 T HA 0.495 4.846 4.350 0.001 0.000 0.296 64 T C -0.365 174.271 174.700 -0.107 0.000 1.009 64 T CA -0.500 61.578 62.100 -0.036 0.000 0.949 64 T CB -0.181 68.673 68.868 -0.023 0.000 0.946 64 T HN 0.329 nan 8.240 nan 0.000 0.453 65 I N 3.965 124.329 120.570 -0.344 0.000 2.330 65 I HA 0.322 4.493 4.170 0.001 0.000 0.289 65 I C 0.453 176.372 176.117 -0.329 0.000 1.001 65 I CA -0.653 60.386 61.300 -0.434 0.000 1.193 65 I CB 1.058 38.544 38.000 -0.857 0.000 1.345 65 I HN 0.477 nan 8.210 nan 0.000 0.461 66 N N 6.510 125.150 118.700 -0.101 0.000 2.426 66 N HA 0.396 5.137 4.740 0.001 0.000 0.275 66 N C -1.498 174.065 175.510 0.089 0.000 1.019 66 N CA -0.561 52.497 53.050 0.014 0.000 0.941 66 N CB 1.395 39.913 38.487 0.052 0.000 1.123 66 N HN 0.312 nan 8.380 nan 0.000 0.486 67 L N 4.934 126.254 121.223 0.162 0.000 2.341 67 L HA 0.536 4.877 4.340 0.001 0.000 0.278 67 L C -0.611 176.440 176.870 0.303 0.000 1.005 67 L CA -0.622 54.375 54.840 0.262 0.000 0.818 67 L CB 1.517 43.762 42.059 0.310 0.000 1.259 67 L HN 0.465 nan 8.230 nan 0.000 0.418 68 I N 3.071 123.755 120.570 0.190 0.000 2.362 68 I HA 0.236 4.406 4.170 0.001 0.000 0.289 68 I C -0.515 175.601 176.117 -0.002 0.000 0.994 68 I CA -0.570 60.742 61.300 0.020 0.000 1.158 68 I CB 1.674 39.581 38.000 -0.154 0.000 1.315 68 I HN 0.512 nan 8.210 nan 0.000 0.451 69 D N 7.717 128.003 120.400 -0.190 0.000 2.456 69 D HA 0.343 4.984 4.640 0.001 0.000 0.219 69 D C -0.235 176.001 176.300 -0.105 0.000 1.126 69 D CA -0.196 53.656 54.000 -0.247 0.000 0.890 69 D CB 0.449 40.804 40.800 -0.742 0.000 1.025 69 D HN 0.315 nan 8.370 nan 0.000 0.511 70 L N 3.971 125.184 121.223 -0.015 0.000 2.453 70 L HA 0.350 4.691 4.340 0.001 0.000 0.261 70 L C -1.665 175.197 176.870 -0.013 0.000 1.179 70 L CA -1.819 53.036 54.840 0.024 0.000 0.813 70 L CB 0.394 42.456 42.059 0.006 0.000 1.110 70 L HN 0.276 nan 8.230 nan 0.000 0.466 71 P HA -0.002 nan 4.420 nan 0.000 0.266 71 P C -0.183 177.074 177.300 -0.072 0.000 1.195 71 P CA -0.136 62.932 63.100 -0.053 0.000 0.768 71 P CB 0.389 32.034 31.700 -0.092 0.000 0.838 72 G N 1.687 110.437 108.800 -0.085 0.000 2.398 72 G HA2 0.456 4.417 3.960 0.001 0.000 0.246 72 G HA3 0.456 4.417 3.960 0.001 0.000 0.246 72 G C -0.457 174.349 174.900 -0.157 0.000 1.289 72 G CA -0.068 44.955 45.100 -0.129 0.000 0.869 72 G HN 0.574 nan 8.290 nan 0.000 0.543 73 T N -0.134 114.310 114.554 -0.182 0.000 2.991 73 T HA 0.334 4.685 4.350 0.001 0.000 0.303 73 T C 0.237 174.847 174.700 -0.150 0.000 1.015 73 T CA -0.728 61.298 62.100 -0.124 0.000 1.007 73 T CB 1.217 70.068 68.868 -0.028 0.000 1.034 73 T HN 0.358 nan 8.240 nan 0.000 0.446 74 Y N 1.819 122.143 120.300 0.040 0.000 2.337 74 Y HA 0.384 4.934 4.550 0.001 0.000 0.293 74 Y C 1.726 177.697 175.900 0.119 0.000 1.123 74 Y CA 0.514 58.647 58.100 0.055 0.000 1.201 74 Y CB 0.385 38.850 38.460 0.008 0.000 1.011 74 Y HN 0.761 nan 8.280 nan 0.000 0.545 75 S N -1.323 114.525 115.700 0.247 0.000 2.638 75 S HA 0.568 5.039 4.470 0.001 0.000 0.274 75 S C -1.349 173.345 174.600 0.157 0.000 1.157 75 S CA -0.753 57.589 58.200 0.238 0.000 0.826 75 S CB 0.686 64.030 63.200 0.240 0.000 1.139 75 S HN 0.022 nan 8.310 nan 0.000 0.474 76 L N 2.883 124.195 121.223 0.149 0.000 2.709 76 L HA 0.459 4.799 4.340 0.001 0.000 0.236 76 L C 1.000 177.962 176.870 0.153 0.000 1.266 76 L CA -0.528 54.397 54.840 0.140 0.000 0.987 76 L CB 0.205 42.351 42.059 0.146 0.000 1.306 76 L HN 0.741 nan 8.230 nan 0.000 0.467 77 G N -0.922 107.964 108.800 0.143 0.000 2.531 77 G HA2 0.093 4.054 3.960 0.001 0.000 0.253 77 G HA3 0.093 4.054 3.960 0.001 0.000 0.253 77 G C -0.746 174.310 174.900 0.260 0.000 1.439 77 G CA -0.009 45.185 45.100 0.158 0.000 1.056 77 G HN 0.358 nan 8.290 nan 0.000 0.555 78 Y N -0.625 119.705 120.300 0.051 0.000 2.720 78 Y HA 0.342 4.894 4.550 0.002 0.000 0.264 78 Y C 1.433 177.351 175.900 0.030 0.000 0.989 78 Y CA -0.349 57.779 58.100 0.046 0.000 1.100 78 Y CB 0.880 39.380 38.460 0.067 0.000 1.196 78 Y HN 0.381 nan 8.280 nan 0.000 0.631 79 S N -1.244 114.452 115.700 -0.008 0.000 2.691 79 S HA 0.073 4.544 4.470 0.001 0.000 0.241 79 S C 0.508 175.058 174.600 -0.084 0.000 1.077 79 S CA 0.009 58.190 58.200 -0.033 0.000 0.900 79 S CB 0.349 63.555 63.200 0.010 0.000 0.805 79 S HN 0.237 nan 8.310 nan 0.000 0.529 80 S N 0.979 116.636 115.700 -0.071 0.000 2.586 80 S HA 0.346 4.817 4.470 0.001 0.000 0.274 80 S C 1.017 175.544 174.600 -0.121 0.000 1.281 80 S CA -0.527 57.630 58.200 -0.071 0.000 1.035 80 S CB 0.688 63.871 63.200 -0.028 0.000 0.962 80 S HN 0.229 nan 8.310 nan 0.000 0.512 81 I N 3.754 124.258 120.570 -0.110 0.000 2.286 81 I HA -0.152 4.018 4.170 0.001 0.000 0.248 81 I C 1.652 177.679 176.117 -0.150 0.000 1.115 81 I CA 2.135 63.352 61.300 -0.137 0.000 1.392 81 I CB -0.520 37.425 38.000 -0.092 0.000 1.065 81 I HN 0.881 nan 8.210 nan 0.000 0.418 82 D N 0.085 120.420 120.400 -0.109 0.000 2.092 82 D HA -0.257 4.384 4.640 0.001 0.000 0.193 82 D C 1.860 178.084 176.300 -0.126 0.000 0.994 82 D CA 1.789 55.720 54.000 -0.115 0.000 0.828 82 D CB -0.924 39.833 40.800 -0.072 0.000 0.963 82 D HN 0.508 nan 8.370 nan 0.000 0.450 83 E N 0.450 120.600 120.200 -0.084 0.000 2.110 83 E HA -0.131 4.220 4.350 0.001 0.000 0.193 83 E C 2.082 178.646 176.600 -0.060 0.000 0.988 83 E CA 0.862 57.238 56.400 -0.041 0.000 0.804 83 E CB -0.067 29.639 29.700 0.010 0.000 0.745 83 E HN 0.328 nan 8.360 nan 0.000 0.458 84 K N 0.605 120.895 120.400 -0.183 0.000 2.026 84 K HA -0.137 4.184 4.320 0.001 0.000 0.208 84 K C 2.174 178.676 176.600 -0.164 0.000 1.048 84 K CA 1.152 57.254 56.287 -0.309 0.000 0.929 84 K CB -0.137 31.997 32.500 -0.611 0.000 0.713 84 K HN 0.098 nan 8.250 nan 0.000 0.439 85 I N 0.891 121.299 120.570 -0.269 0.000 2.142 85 I HA -0.295 3.875 4.170 0.001 0.000 0.240 85 I C 2.531 178.404 176.117 -0.408 0.000 1.078 85 I CA 1.201 62.229 61.300 -0.454 0.000 1.343 85 I CB -0.407 37.156 38.000 -0.729 0.000 1.046 85 I HN 0.173 nan 8.210 nan 0.000 0.405 86 A N 0.597 123.254 122.820 -0.272 0.000 1.883 86 A HA -0.269 4.052 4.320 0.001 0.000 0.217 86 A C 2.448 180.028 177.584 -0.007 0.000 1.186 86 A CA 1.968 53.924 52.037 -0.135 0.000 0.624 86 A CB -0.693 18.265 19.000 -0.070 0.000 0.822 86 A HN 0.331 nan 8.150 nan 0.000 0.444 87 R N -0.758 119.767 120.500 0.041 0.000 2.075 87 R HA -0.136 4.205 4.340 0.001 0.000 0.232 87 R C 1.568 177.936 176.300 0.113 0.000 1.126 87 R CA 1.541 57.711 56.100 0.117 0.000 0.963 87 R CB -0.300 30.130 30.300 0.217 0.000 0.858 87 R HN 0.456 nan 8.270 nan 0.000 0.435 88 D N -0.530 119.945 120.400 0.124 0.000 2.123 88 D HA -0.218 4.423 4.640 0.001 0.000 0.196 88 D C 1.514 177.852 176.300 0.063 0.000 0.992 88 D CA 1.199 55.260 54.000 0.102 0.000 0.833 88 D CB -0.306 40.559 40.800 0.108 0.000 0.954 88 D HN 0.268 nan 8.370 nan 0.000 0.455 89 Y N 1.053 121.311 120.300 -0.069 0.000 2.163 89 Y HA -0.095 4.456 4.550 0.002 0.000 0.288 89 Y C 2.220 178.131 175.900 0.018 0.000 1.136 89 Y CA 1.163 59.256 58.100 -0.012 0.000 1.147 89 Y CB -0.361 38.077 38.460 -0.037 0.000 0.987 89 Y HN -0.085 nan 8.280 nan 0.000 0.509 90 L N -0.629 120.605 121.223 0.019 0.000 2.083 90 L HA -0.252 4.089 4.340 0.001 0.000 0.209 90 L C 2.227 179.022 176.870 -0.125 0.000 1.083 90 L CA 1.347 56.156 54.840 -0.052 0.000 0.752 90 L CB -0.478 41.592 42.059 0.017 0.000 0.899 90 L HN 0.295 nan 8.230 nan 0.000 0.433 91 L N -1.186 119.989 121.223 -0.081 0.000 2.298 91 L HA -0.053 4.288 4.340 0.001 0.000 0.209 91 L C 1.861 178.682 176.870 -0.082 0.000 1.084 91 L CA 0.875 55.672 54.840 -0.071 0.000 0.816 91 L CB 0.005 42.068 42.059 0.005 0.000 0.967 91 L HN 0.140 nan 8.230 nan 0.000 0.460 92 K N -0.580 119.764 120.400 -0.094 0.000 2.402 92 K HA 0.217 4.538 4.320 0.001 0.000 0.204 92 K C 0.870 177.400 176.600 -0.118 0.000 1.056 92 K CA -0.101 56.142 56.287 -0.074 0.000 1.069 92 K CB 1.079 33.567 32.500 -0.020 0.000 0.888 92 K HN 0.163 nan 8.250 nan 0.000 0.546 93 G N 1.519 110.144 108.800 -0.291 0.000 2.510 93 G HA2 0.050 4.011 3.960 0.001 0.000 0.280 93 G HA3 0.050 4.011 3.960 0.001 0.000 0.280 93 G C -0.183 174.521 174.900 -0.328 0.000 1.386 93 G CA -0.262 44.572 45.100 -0.444 0.000 1.047 93 G HN 0.223 nan 8.290 nan 0.000 0.527 94 D N -1.475 118.768 120.400 -0.262 0.000 2.623 94 D HA 0.376 5.017 4.640 0.001 0.000 0.252 94 D C 0.837 177.114 176.300 -0.039 0.000 1.294 94 D CA -0.236 53.711 54.000 -0.088 0.000 0.824 94 D CB -0.021 40.786 40.800 0.013 0.000 1.070 94 D HN 0.462 nan 8.370 nan 0.000 0.487 95 A N 0.608 123.366 122.820 -0.105 0.000 2.520 95 A HA 0.129 4.450 4.320 0.001 0.000 0.245 95 A C 0.964 178.537 177.584 -0.018 0.000 1.072 95 A CA -0.108 51.949 52.037 0.033 0.000 0.761 95 A CB 0.454 19.515 19.000 0.101 0.000 1.004 95 A HN 0.079 nan 8.150 nan 0.000 0.499 96 D N 0.519 120.919 120.400 -0.001 0.000 2.162 96 D HA 0.104 4.745 4.640 0.001 0.000 0.203 96 D C 0.538 176.784 176.300 -0.089 0.000 0.967 96 D CA 1.621 55.596 54.000 -0.042 0.000 0.840 96 D CB -0.057 40.727 40.800 -0.028 0.000 0.972 96 D HN 0.609 nan 8.370 nan 0.000 0.482 97 L N -2.691 118.496 121.223 -0.061 0.000 2.600 97 L HA 0.609 4.950 4.340 0.001 0.000 0.257 97 L C -1.276 175.590 176.870 -0.007 0.000 1.048 97 L CA -1.048 53.731 54.840 -0.102 0.000 0.869 97 L CB 2.256 44.205 42.059 -0.184 0.000 1.482 97 L HN -0.371 nan 8.230 nan 0.000 0.408 98 V N 1.737 121.650 119.914 -0.001 0.000 2.604 98 V HA 0.556 4.677 4.120 0.001 0.000 0.305 98 V C -0.287 175.853 176.094 0.076 0.000 1.043 98 V CA -0.323 62.013 62.300 0.059 0.000 0.888 98 V CB 1.825 33.681 31.823 0.054 0.000 0.995 98 V HN 0.663 nan 8.190 nan 0.000 0.429 99 I N 5.048 125.676 120.570 0.096 0.000 2.330 99 I HA 0.306 4.477 4.170 0.001 0.000 0.289 99 I C -0.482 175.692 176.117 0.094 0.000 1.001 99 I CA -0.518 60.842 61.300 0.100 0.000 1.193 99 I CB 1.446 39.509 38.000 0.105 0.000 1.345 99 I HN 0.311 nan 8.210 nan 0.000 0.461 100 L N 8.746 130.025 121.223 0.094 0.000 2.283 100 L HA 0.341 4.682 4.340 0.001 0.000 0.287 100 L C -0.362 176.561 176.870 0.088 0.000 1.073 100 L CA -0.182 54.710 54.840 0.087 0.000 0.822 100 L CB 1.163 43.276 42.059 0.091 0.000 1.186 100 L HN 0.253 nan 8.230 nan 0.000 0.436 101 V N 5.770 125.729 119.914 0.075 0.000 2.408 101 V HA 0.490 4.611 4.120 0.001 0.000 0.267 101 V C 0.708 176.841 176.094 0.064 0.000 1.047 101 V CA -0.491 61.851 62.300 0.070 0.000 0.937 101 V CB 0.788 32.645 31.823 0.058 0.000 0.999 101 V HN 0.907 nan 8.190 nan 0.000 0.472 102 A N 3.594 126.460 122.820 0.076 0.000 2.350 102 A HA 0.619 4.940 4.320 0.001 0.000 0.324 102 A C -0.394 177.228 177.584 0.063 0.000 1.118 102 A CA -0.627 51.456 52.037 0.078 0.000 0.783 102 A CB 1.166 20.232 19.000 0.108 0.000 1.236 102 A HN 0.735 nan 8.150 nan 0.000 0.457 103 D N 1.837 122.268 120.400 0.051 0.000 2.352 103 D HA 0.240 4.881 4.640 0.001 0.000 0.245 103 D C 0.926 177.254 176.300 0.047 0.000 1.224 103 D CA 0.353 54.375 54.000 0.038 0.000 0.879 103 D CB 0.760 41.577 40.800 0.028 0.000 1.057 103 D HN 0.271 nan 8.370 nan 0.000 0.491 104 S N 2.196 117.920 115.700 0.040 0.000 2.399 104 S HA -0.103 4.368 4.470 0.001 0.000 0.231 104 S C 1.999 176.648 174.600 0.082 0.000 1.022 104 S CA 0.553 58.789 58.200 0.059 0.000 0.983 104 S CB 0.157 63.329 63.200 -0.047 0.000 0.803 104 S HN 0.513 nan 8.310 nan 0.000 0.480 105 V N 1.836 121.769 119.914 0.032 0.000 2.488 105 V HA 0.021 4.142 4.120 0.001 0.000 0.246 105 V C 0.522 176.611 176.094 -0.008 0.000 1.046 105 V CA 0.939 63.251 62.300 0.020 0.000 1.053 105 V CB -0.344 31.483 31.823 0.007 0.000 0.679 105 V HN 0.449 nan 8.190 nan 0.000 0.458 106 N N 0.723 119.414 118.700 -0.015 0.000 2.791 106 N HA 0.235 4.976 4.740 0.001 0.000 0.265 106 N C -2.293 173.192 175.510 -0.042 0.000 1.580 106 N CA -0.746 52.279 53.050 -0.042 0.000 0.809 106 N CB 1.652 40.129 38.487 -0.016 0.000 1.178 106 N HN 0.313 nan 8.380 nan 0.000 0.499 107 P HA 0.096 nan 4.420 nan 0.000 0.245 107 P C 0.775 178.051 177.300 -0.040 0.000 1.203 107 P CA 0.550 63.618 63.100 -0.053 0.000 0.792 107 P CB 0.868 32.509 31.700 -0.098 0.000 0.997 108 E N 0.870 121.023 120.200 -0.078 0.000 2.038 108 E HA -0.202 4.149 4.350 0.001 0.000 0.195 108 E C 2.287 178.925 176.600 0.062 0.000 1.000 108 E CA 1.595 57.976 56.400 -0.033 0.000 0.803 108 E CB -0.750 28.914 29.700 -0.061 0.000 0.750 108 E HN 0.363 nan 8.360 nan 0.000 0.448 109 Q N -0.155 119.686 119.800 0.068 0.000 2.124 109 Q HA -0.094 4.246 4.340 0.001 0.000 0.202 109 Q C 2.299 178.411 176.000 0.187 0.000 0.977 109 Q CA 1.442 57.327 55.803 0.138 0.000 0.850 109 Q CB -0.031 28.818 28.738 0.185 0.000 0.901 109 Q HN 0.131 nan 8.270 nan 0.000 0.429 110 S N 0.914 116.692 115.700 0.130 0.000 2.368 110 S HA -0.091 4.379 4.470 0.001 0.000 0.225 110 S C 1.908 176.595 174.600 0.146 0.000 1.030 110 S CA 0.934 59.206 58.200 0.121 0.000 0.999 110 S CB -0.160 63.095 63.200 0.092 0.000 0.844 110 S HN 0.283 nan 8.310 nan 0.000 0.459 111 L N -0.350 120.961 121.223 0.147 0.000 2.156 111 L HA -0.067 4.273 4.340 0.001 0.000 0.208 111 L C 2.283 179.261 176.870 0.180 0.000 1.095 111 L CA 1.163 56.096 54.840 0.154 0.000 0.770 111 L CB -0.524 41.617 42.059 0.136 0.000 0.914 111 L HN 0.323 nan 8.230 nan 0.000 0.439 112 Y N 0.794 121.147 120.300 0.088 0.000 2.114 112 Y HA -0.312 4.238 4.550 0.001 0.000 0.284 112 Y C 2.439 178.398 175.900 0.097 0.000 1.143 112 Y CA 1.758 59.914 58.100 0.094 0.000 1.135 112 Y CB -0.149 38.361 38.460 0.083 0.000 0.980 112 Y HN 0.043 nan 8.280 nan 0.000 0.499 113 L N 0.095 121.488 121.223 0.282 0.000 2.042 113 L HA -0.190 4.150 4.340 0.001 0.000 0.210 113 L C 2.272 179.184 176.870 0.071 0.000 1.076 113 L CA 1.821 56.762 54.840 0.168 0.000 0.749 113 L CB -1.219 40.942 42.059 0.170 0.000 0.893 113 L HN 0.461 nan 8.230 nan 0.000 0.432 114 L N -0.693 120.581 121.223 0.085 0.000 2.013 114 L HA -0.231 4.110 4.340 0.001 0.000 0.212 114 L C 2.306 179.198 176.870 0.036 0.000 1.073 114 L CA 1.979 56.862 54.840 0.072 0.000 0.753 114 L CB -0.714 41.405 42.059 0.099 0.000 0.890 114 L HN 0.333 nan 8.230 nan 0.000 0.432 115 L N -0.703 120.519 121.223 -0.002 0.000 2.083 115 L HA -0.214 4.126 4.340 0.001 0.000 0.209 115 L C 2.551 179.396 176.870 -0.042 0.000 1.083 115 L CA 1.579 56.395 54.840 -0.040 0.000 0.752 115 L CB -0.777 41.228 42.059 -0.090 0.000 0.899 115 L HN 0.391 nan 8.230 nan 0.000 0.433 116 E N 0.393 120.549 120.200 -0.073 0.000 2.077 116 E HA -0.221 4.130 4.350 0.001 0.000 0.193 116 E C 2.259 178.907 176.600 0.080 0.000 0.989 116 E CA 1.283 57.688 56.400 0.008 0.000 0.800 116 E CB -0.129 29.571 29.700 -0.000 0.000 0.746 116 E HN 0.536 nan 8.360 nan 0.000 0.452 117 I N 0.953 121.548 120.570 0.041 0.000 2.353 117 I HA -0.227 3.944 4.170 0.001 0.000 0.248 117 I C 2.324 178.442 176.117 0.001 0.000 1.119 117 I CA 0.715 62.026 61.300 0.018 0.000 1.417 117 I CB -0.149 37.868 38.000 0.029 0.000 1.078 117 I HN 0.084 nan 8.210 nan 0.000 0.421 118 L N 0.446 121.682 121.223 0.021 0.000 2.127 118 L HA -0.216 4.125 4.340 0.001 0.000 0.211 118 L C 2.310 179.190 176.870 0.018 0.000 1.089 118 L CA 1.444 56.296 54.840 0.020 0.000 0.757 118 L CB -0.585 41.489 42.059 0.024 0.000 0.899 118 L HN 0.285 nan 8.230 nan 0.000 0.434 119 E N -0.251 119.979 120.200 0.049 0.000 2.338 119 E HA -0.177 4.174 4.350 0.001 0.000 0.197 119 E C 2.111 178.754 176.600 0.070 0.000 1.007 119 E CA 0.781 57.249 56.400 0.114 0.000 0.849 119 E CB -0.044 29.784 29.700 0.213 0.000 0.774 119 E HN 0.553 nan 8.360 nan 0.000 0.506 120 M N -0.040 119.486 119.600 -0.124 0.000 2.630 120 M HA -0.047 4.434 4.480 0.001 0.000 0.254 120 M C -0.111 176.094 176.300 -0.157 0.000 1.092 120 M CA 0.772 55.859 55.300 -0.356 0.000 1.087 120 M CB 0.053 32.406 32.600 -0.412 0.000 1.453 120 M HN -0.047 nan 8.290 nan 0.000 0.509 121 E N 1.004 121.165 120.200 -0.065 0.000 2.416 121 E HA -0.155 4.195 4.350 0.001 0.000 0.249 121 E C -0.676 175.899 176.600 -0.042 0.000 1.124 121 E CA 0.378 56.761 56.400 -0.029 0.000 0.732 121 E CB -0.926 28.767 29.700 -0.012 0.000 1.286 121 E HN 0.396 nan 8.360 nan 0.000 0.394 122 K N 0.619 120.987 120.400 -0.054 0.000 2.139 122 K HA 0.403 4.723 4.320 0.001 0.000 0.243 122 K C 0.284 176.849 176.600 -0.059 0.000 0.983 122 K CA -0.709 55.538 56.287 -0.067 0.000 0.890 122 K CB 0.832 33.285 32.500 -0.078 0.000 1.090 122 K HN -0.021 nan 8.250 nan 0.000 0.445 123 K N 1.173 121.486 120.400 -0.145 0.000 2.383 123 K HA 0.211 4.532 4.320 0.001 0.000 0.286 123 K C -0.454 176.059 176.600 -0.146 0.000 1.051 123 K CA -0.187 55.924 56.287 -0.293 0.000 0.974 123 K CB 0.550 32.593 32.500 -0.763 0.000 0.968 123 K HN 0.190 nan 8.250 nan 0.000 0.475 124 V N 5.178 125.139 119.914 0.079 0.000 2.709 124 V HA 0.438 4.558 4.120 0.001 0.000 0.308 124 V C -0.311 175.941 176.094 0.263 0.000 1.062 124 V CA -0.910 61.470 62.300 0.133 0.000 0.901 124 V CB 1.820 33.706 31.823 0.106 0.000 1.003 124 V HN 0.599 nan 8.190 nan 0.000 0.425 125 I N 4.497 125.187 120.570 0.200 0.000 2.404 125 I HA 0.410 4.581 4.170 0.001 0.000 0.293 125 I C -0.742 175.453 176.117 0.130 0.000 0.992 125 I CA -0.799 60.609 61.300 0.182 0.000 1.149 125 I CB 1.900 40.004 38.000 0.174 0.000 1.315 125 I HN 0.420 nan 8.210 nan 0.000 0.446 126 L N 6.960 128.254 121.223 0.119 0.000 2.260 126 L HA 0.580 4.921 4.340 0.001 0.000 0.289 126 L C 0.093 177.039 176.870 0.125 0.000 1.057 126 L CA 0.012 54.924 54.840 0.121 0.000 0.811 126 L CB 0.768 42.905 42.059 0.130 0.000 1.184 126 L HN 0.680 nan 8.230 nan 0.000 0.429 127 A N 7.102 129.994 122.820 0.120 0.000 2.280 127 A HA 0.544 4.864 4.320 0.001 0.000 0.320 127 A C -0.160 177.504 177.584 0.133 0.000 1.366 127 A CA -0.618 51.493 52.037 0.123 0.000 0.938 127 A CB 0.079 19.136 19.000 0.095 0.000 1.157 127 A HN 0.660 nan 8.150 nan 0.000 0.536 128 M N 3.160 122.869 119.600 0.182 0.000 2.557 128 M HA 0.172 4.653 4.480 0.001 0.000 0.328 128 M C 0.603 176.946 176.300 0.071 0.000 1.423 128 M CA 0.411 55.790 55.300 0.132 0.000 1.418 128 M CB -0.365 32.315 32.600 0.132 0.000 1.381 128 M HN 0.684 nan 8.290 nan 0.000 0.467 129 T N 1.940 116.526 114.554 0.054 0.000 2.884 129 T HA 0.617 4.968 4.350 0.001 0.000 0.277 129 T C 0.676 175.381 174.700 0.009 0.000 0.976 129 T CA 0.520 62.642 62.100 0.036 0.000 0.956 129 T CB 0.832 69.725 68.868 0.042 0.000 1.113 129 T HN 0.750 nan 8.240 nan 0.000 0.554 130 A N 1.343 124.167 122.820 0.007 0.000 2.783 130 A HA -0.168 4.153 4.320 0.001 0.000 0.292 130 A C 1.259 178.828 177.584 -0.025 0.000 1.495 130 A CA 1.015 53.051 52.037 -0.003 0.000 0.787 130 A CB -2.332 16.669 19.000 0.001 0.000 1.017 130 A HN 0.794 nan 8.150 nan 0.000 0.516 131 I N 0.925 121.471 120.570 -0.039 0.000 2.454 131 I HA -0.191 3.979 4.170 0.001 0.000 0.254 131 I C 2.130 178.215 176.117 -0.054 0.000 1.156 131 I CA 2.247 63.491 61.300 -0.093 0.000 1.433 131 I CB -0.289 37.645 38.000 -0.110 0.000 1.082 131 I HN 0.646 nan 8.210 nan 0.000 0.432 132 D N 0.455 120.844 120.400 -0.019 0.000 2.144 132 D HA -0.218 4.423 4.640 0.001 0.000 0.199 132 D C 1.867 178.160 176.300 -0.012 0.000 0.984 132 D CA 1.702 55.697 54.000 -0.009 0.000 0.834 132 D CB -0.459 40.342 40.800 0.001 0.000 0.955 132 D HN 0.506 nan 8.370 nan 0.000 0.465 133 E N 1.342 121.534 120.200 -0.013 0.000 2.076 133 E HA 0.201 4.552 4.350 0.001 0.000 0.190 133 E C 2.268 178.860 176.600 -0.014 0.000 0.979 133 E CA 1.210 57.604 56.400 -0.010 0.000 0.807 133 E CB -0.906 28.791 29.700 -0.005 0.000 0.761 133 E HN 0.478 nan 8.360 nan 0.000 0.454 134 A N 2.005 124.808 122.820 -0.028 0.000 1.940 134 A HA -0.216 4.105 4.320 0.001 0.000 0.219 134 A C 2.334 179.899 177.584 -0.032 0.000 1.176 134 A CA 2.425 54.444 52.037 -0.031 0.000 0.631 134 A CB -0.439 18.523 19.000 -0.063 0.000 0.814 134 A HN 0.572 nan 8.150 nan 0.000 0.446 135 K N -0.229 120.147 120.400 -0.040 0.000 2.283 135 K HA -0.048 4.272 4.320 0.001 0.000 0.202 135 K C 1.430 178.024 176.600 -0.010 0.000 1.048 135 K CA 1.421 57.691 56.287 -0.028 0.000 0.948 135 K CB -0.171 32.317 32.500 -0.021 0.000 0.742 135 K HN 0.352 nan 8.250 nan 0.000 0.458 136 K N 1.135 121.531 120.400 -0.007 0.000 2.486 136 K HA -0.032 4.289 4.320 0.001 0.000 0.194 136 K C 1.767 178.368 176.600 0.001 0.000 1.033 136 K CA 1.362 57.648 56.287 -0.002 0.000 1.004 136 K CB 0.126 32.626 32.500 -0.001 0.000 0.798 136 K HN 0.450 nan 8.250 nan 0.000 0.495 137 T N -3.059 111.496 114.554 0.001 0.000 3.067 137 T HA 0.092 4.443 4.350 0.001 0.000 0.261 137 T C 1.538 176.243 174.700 0.009 0.000 1.110 137 T CA 0.779 62.882 62.100 0.006 0.000 1.113 137 T CB 0.207 69.081 68.868 0.010 0.000 0.917 137 T HN 0.319 nan 8.240 nan 0.000 0.499 138 G N 1.937 110.741 108.800 0.007 0.000 2.195 138 G HA2 -0.287 3.674 3.960 0.001 0.000 0.246 138 G HA3 -0.287 3.674 3.960 0.001 0.000 0.246 138 G C 0.179 175.087 174.900 0.014 0.000 0.984 138 G CA 0.195 45.301 45.100 0.010 0.000 0.633 138 G HN 1.029 nan 8.290 nan 0.000 0.525 139 M N -0.143 119.468 119.600 0.019 0.000 2.250 139 M HA 0.608 5.089 4.480 0.001 0.000 0.325 139 M C 0.071 176.377 176.300 0.010 0.000 1.084 139 M CA 0.355 55.676 55.300 0.035 0.000 1.161 139 M CB 0.713 33.356 32.600 0.071 0.000 1.481 139 M HN 0.046 nan 8.290 nan 0.000 0.449 140 K N 4.173 124.579 120.400 0.011 0.000 2.367 140 K HA 0.537 4.857 4.320 0.001 0.000 0.263 140 K C -1.598 174.946 176.600 -0.093 0.000 1.000 140 K CA -0.398 55.879 56.287 -0.018 0.000 0.891 140 K CB 0.837 33.341 32.500 0.007 0.000 1.117 140 K HN 0.772 nan 8.250 nan 0.000 0.443 141 I N 2.853 123.323 120.570 -0.167 0.000 2.321 141 I HA 0.116 4.286 4.170 0.001 0.000 0.291 141 I C -0.163 175.920 176.117 -0.056 0.000 0.998 141 I CA -0.609 60.472 61.300 -0.364 0.000 1.227 141 I CB 1.284 38.932 38.000 -0.588 0.000 1.368 141 I HN 0.493 nan 8.210 nan 0.000 0.466 142 D N 6.636 126.978 120.400 -0.098 0.000 2.443 142 D HA 0.134 4.775 4.640 0.001 0.000 0.221 142 D C 1.104 177.458 176.300 0.091 0.000 1.097 142 D CA -0.240 53.792 54.000 0.053 0.000 0.865 142 D CB 0.869 41.703 40.800 0.056 0.000 1.034 142 D HN 0.438 nan 8.370 nan 0.000 0.511 143 R N 3.042 123.618 120.500 0.126 0.000 2.127 143 R HA -0.237 4.104 4.340 0.001 0.000 0.238 143 R C 1.511 177.833 176.300 0.037 0.000 1.134 143 R CA 1.246 57.352 56.100 0.010 0.000 0.975 143 R CB -0.174 29.902 30.300 -0.374 0.000 0.865 143 R HN 0.548 nan 8.270 nan 0.000 0.447 144 Y N 1.324 121.597 120.300 -0.045 0.000 2.181 144 Y HA -0.155 4.396 4.550 0.001 0.000 0.288 144 Y C 1.892 177.799 175.900 0.012 0.000 1.146 144 Y CA 1.543 59.625 58.100 -0.030 0.000 1.164 144 Y CB 0.037 38.478 38.460 -0.032 0.000 0.982 144 Y HN 0.041 nan 8.280 nan 0.000 0.515 145 E N 0.454 120.624 120.200 -0.051 0.000 2.150 145 E HA -0.144 4.206 4.350 0.001 0.000 0.193 145 E C 2.319 178.950 176.600 0.052 0.000 0.985 145 E CA 1.143 57.513 56.400 -0.051 0.000 0.814 145 E CB -0.358 29.406 29.700 0.106 0.000 0.752 145 E HN 0.556 nan 8.360 nan 0.000 0.466 146 L N 0.729 121.978 121.223 0.044 0.000 2.017 146 L HA -0.222 4.119 4.340 0.001 0.000 0.208 146 L C 2.651 179.548 176.870 0.044 0.000 1.073 146 L CA 1.278 56.170 54.840 0.087 0.000 0.745 146 L CB -0.398 41.725 42.059 0.107 0.000 0.894 146 L HN 0.113 nan 8.230 nan 0.000 0.432 147 Q N -0.168 119.611 119.800 -0.035 0.000 2.084 147 Q HA -0.265 4.075 4.340 0.001 0.000 0.202 147 Q C 2.236 178.158 176.000 -0.131 0.000 0.978 147 Q CA 1.537 57.299 55.803 -0.069 0.000 0.844 147 Q CB -0.126 28.566 28.738 -0.077 0.000 0.898 147 Q HN 0.375 nan 8.270 nan 0.000 0.426 148 K N 0.104 120.335 120.400 -0.281 0.000 2.026 148 K HA -0.182 4.139 4.320 0.001 0.000 0.208 148 K C 1.701 178.134 176.600 -0.278 0.000 1.048 148 K CA 1.287 57.344 56.287 -0.384 0.000 0.929 148 K CB 0.037 32.143 32.500 -0.657 0.000 0.713 148 K HN 0.357 nan 8.250 nan 0.000 0.439 149 H N -0.494 118.542 119.070 -0.057 0.000 2.544 149 H HA 0.067 4.623 4.556 0.001 0.000 0.269 149 H C 1.686 177.103 175.328 0.148 0.000 0.970 149 H CA 0.749 56.827 56.048 0.049 0.000 1.219 149 H CB 0.505 30.262 29.762 -0.007 0.000 1.421 149 H HN 0.202 nan 8.280 nan 0.000 0.555 150 L N -1.199 120.132 121.223 0.180 0.000 2.609 150 L HA 0.236 4.577 4.340 0.001 0.000 0.230 150 L C 1.505 178.423 176.870 0.080 0.000 1.087 150 L CA 0.466 55.401 54.840 0.158 0.000 0.874 150 L CB 0.541 42.691 42.059 0.152 0.000 1.114 150 L HN 0.235 nan 8.230 nan 0.000 0.488 151 G N 2.077 110.896 108.800 0.032 0.000 2.179 151 G HA2 -0.287 3.674 3.960 0.001 0.000 0.257 151 G HA3 -0.287 3.674 3.960 0.001 0.000 0.257 151 G C 0.190 175.091 174.900 0.002 0.000 1.010 151 G CA 0.854 45.956 45.100 0.002 0.000 0.736 151 G HN 0.488 nan 8.290 nan 0.000 0.513 152 I N -3.918 116.657 120.570 0.009 0.000 3.042 152 I HA 0.787 4.958 4.170 0.001 0.000 0.310 152 I C -2.680 173.417 176.117 -0.032 0.000 1.117 152 I CA -3.454 57.847 61.300 0.003 0.000 1.003 152 I CB 1.903 39.954 38.000 0.084 0.000 1.228 152 I HN -0.164 nan 8.210 nan 0.000 0.443 153 P HA 0.253 nan 4.420 nan 0.000 0.271 153 P C -0.923 176.376 177.300 -0.001 0.000 1.216 153 P CA -0.129 62.927 63.100 -0.073 0.000 0.776 153 P CB 1.024 32.654 31.700 -0.117 0.000 0.881 154 V N 4.086 123.992 119.914 -0.014 0.000 2.588 154 V HA 0.452 4.573 4.120 0.001 0.000 0.304 154 V C -0.154 175.920 176.094 -0.033 0.000 1.042 154 V CA -0.610 61.702 62.300 0.021 0.000 0.877 154 V CB 2.356 34.204 31.823 0.041 0.000 0.996 154 V HN 0.211 nan 8.190 nan 0.000 0.425 155 V N 4.296 124.232 119.914 0.037 0.000 2.638 155 V HA 0.528 4.649 4.120 0.001 0.000 0.306 155 V C -0.884 175.335 176.094 0.208 0.000 1.052 155 V CA -0.638 61.670 62.300 0.013 0.000 0.885 155 V CB 1.920 33.757 31.823 0.022 0.000 0.999 155 V HN 0.615 nan 8.190 nan 0.000 0.424 156 F N 3.072 123.024 119.950 0.004 0.000 2.427 156 F HA 0.652 5.180 4.527 0.001 0.000 0.352 156 F C 0.838 176.639 175.800 0.002 0.000 1.100 156 F CA -0.785 57.217 58.000 0.005 0.000 1.191 156 F CB 1.351 40.349 39.000 -0.003 0.000 1.128 156 F HN 0.623 nan 8.300 nan 0.000 0.533 157 T N -0.863 113.802 114.554 0.184 0.000 2.906 157 T HA 0.667 5.017 4.350 0.001 0.000 0.295 157 T C -0.783 173.950 174.700 0.055 0.000 1.061 157 T CA -0.941 61.215 62.100 0.093 0.000 1.000 157 T CB 1.971 70.877 68.868 0.062 0.000 1.103 157 T HN 0.504 nan 8.240 nan 0.000 0.486 158 S N 0.433 116.153 115.700 0.034 0.000 2.672 158 S HA 0.470 4.940 4.470 0.001 0.000 0.291 158 S C 0.727 175.332 174.600 0.007 0.000 1.145 158 S CA -0.700 57.511 58.200 0.018 0.000 1.013 158 S CB 1.390 64.600 63.200 0.017 0.000 1.017 158 S HN 0.707 nan 8.310 nan 0.000 0.487 159 S N 3.149 118.853 115.700 0.006 0.000 2.522 159 S HA -0.009 4.461 4.470 0.001 0.000 0.227 159 S C 1.582 176.181 174.600 -0.001 0.000 0.986 159 S CA 0.445 58.644 58.200 -0.001 0.000 0.929 159 S CB 0.025 63.229 63.200 0.007 0.000 0.769 159 S HN 0.589 nan 8.310 nan 0.000 0.529 160 V N 1.845 121.761 119.914 0.003 0.000 2.300 160 V HA -0.072 4.049 4.120 0.001 0.000 0.241 160 V C 2.778 178.873 176.094 0.002 0.000 1.034 160 V CA 1.981 64.282 62.300 0.003 0.000 1.021 160 V CB -0.880 30.945 31.823 0.004 0.000 0.662 160 V HN 0.679 nan 8.190 nan 0.000 0.458 161 T N -2.921 111.635 114.554 0.004 0.000 3.051 161 T HA 0.276 4.627 4.350 0.001 0.000 0.255 161 T C 1.567 176.268 174.700 0.003 0.000 1.085 161 T CA 1.172 63.275 62.100 0.005 0.000 1.109 161 T CB 0.721 69.595 68.868 0.010 0.000 0.921 161 T HN 1.014 nan 8.240 nan 0.000 0.488 162 G N 1.404 110.204 108.800 -0.001 0.000 2.175 162 G HA2 -0.270 3.691 3.960 0.001 0.000 0.244 162 G HA3 -0.270 3.691 3.960 0.001 0.000 0.244 162 G C -0.133 174.767 174.900 0.000 0.000 0.982 162 G CA 0.209 45.304 45.100 -0.008 0.000 0.641 162 G HN 0.923 nan 8.290 nan 0.000 0.527 163 E N 0.282 120.491 120.200 0.015 0.000 2.529 163 E HA 0.345 4.696 4.350 0.001 0.000 0.259 163 E C 1.662 178.282 176.600 0.033 0.000 0.966 163 E CA 1.177 57.596 56.400 0.031 0.000 0.937 163 E CB -0.331 29.399 29.700 0.051 0.000 0.923 163 E HN 1.622 nan 8.360 nan 0.000 0.468 164 G N 3.884 112.701 108.800 0.028 0.000 2.212 164 G HA2 -0.331 3.630 3.960 0.001 0.000 0.266 164 G HA3 -0.331 3.630 3.960 0.001 0.000 0.266 164 G C 0.816 175.708 174.900 -0.014 0.000 0.978 164 G CA 0.512 45.624 45.100 0.021 0.000 0.632 164 G HN 0.543 nan 8.290 nan 0.000 0.537 165 L N -0.113 121.091 121.223 -0.032 0.000 2.017 165 L HA -0.046 4.295 4.340 0.001 0.000 0.208 165 L C 2.842 179.641 176.870 -0.118 0.000 1.073 165 L CA 1.848 56.639 54.840 -0.082 0.000 0.745 165 L CB -0.450 41.551 42.059 -0.096 0.000 0.894 165 L HN 0.181 nan 8.230 nan 0.000 0.432 166 E N 0.010 120.163 120.200 -0.079 0.000 2.106 166 E HA -0.252 4.099 4.350 0.001 0.000 0.192 166 E C 1.952 178.495 176.600 -0.097 0.000 0.984 166 E CA 1.040 57.391 56.400 -0.082 0.000 0.806 166 E CB -0.118 29.595 29.700 0.021 0.000 0.750 166 E HN 0.517 nan 8.360 nan 0.000 0.458 167 E N 0.529 120.699 120.200 -0.051 0.000 2.110 167 E HA -0.181 4.169 4.350 0.001 0.000 0.193 167 E C 2.121 178.682 176.600 -0.065 0.000 0.988 167 E CA 0.565 56.940 56.400 -0.042 0.000 0.804 167 E CB -0.020 29.663 29.700 -0.030 0.000 0.745 167 E HN 0.068 nan 8.360 nan 0.000 0.458 168 L N 1.467 122.646 121.223 -0.073 0.000 2.017 168 L HA -0.169 4.172 4.340 0.001 0.000 0.208 168 L C 1.981 178.786 176.870 -0.108 0.000 1.073 168 L CA 1.903 56.707 54.840 -0.060 0.000 0.745 168 L CB -0.307 41.726 42.059 -0.043 0.000 0.894 168 L HN -0.013 nan 8.230 nan 0.000 0.432 169 K N -0.660 119.594 120.400 -0.243 0.000 2.026 169 K HA -0.242 4.079 4.320 0.001 0.000 0.208 169 K C 2.060 178.399 176.600 -0.435 0.000 1.048 169 K CA 1.590 57.612 56.287 -0.442 0.000 0.929 169 K CB -0.218 31.696 32.500 -0.977 0.000 0.713 169 K HN 0.271 nan 8.250 nan 0.000 0.439 170 E N 1.510 121.525 120.200 -0.309 0.000 2.077 170 E HA -0.213 4.138 4.350 0.001 0.000 0.193 170 E C 1.797 178.398 176.600 0.001 0.000 0.989 170 E CA 1.574 57.975 56.400 0.003 0.000 0.800 170 E CB 0.052 29.804 29.700 0.086 0.000 0.746 170 E HN -0.004 nan 8.360 nan 0.000 0.452 171 K N 0.007 120.395 120.400 -0.021 0.000 2.097 171 K HA 0.037 4.358 4.320 0.001 0.000 0.205 171 K C 1.961 178.594 176.600 0.056 0.000 1.050 171 K CA 1.101 57.395 56.287 0.013 0.000 0.938 171 K CB -0.285 32.221 32.500 0.009 0.000 0.718 171 K HN 0.215 nan 8.250 nan 0.000 0.442 172 I N 0.294 120.880 120.570 0.026 0.000 2.127 172 I HA -0.303 3.867 4.170 0.001 0.000 0.241 172 I C 2.069 178.181 176.117 -0.009 0.000 1.075 172 I CA 1.553 62.874 61.300 0.036 0.000 1.334 172 I CB -0.420 37.592 38.000 0.021 0.000 1.040 172 I HN 0.062 nan 8.210 nan 0.000 0.405 173 V N -1.457 118.403 119.914 -0.090 0.000 2.453 173 V HA -0.216 3.905 4.120 0.001 0.000 0.247 173 V C 2.289 178.325 176.094 -0.097 0.000 1.048 173 V CA 1.808 63.963 62.300 -0.241 0.000 1.049 173 V CB -0.908 30.586 31.823 -0.548 0.000 0.672 173 V HN 0.520 nan 8.190 nan 0.000 0.457 174 E N -0.528 119.667 120.200 -0.007 0.000 2.058 174 E HA -0.284 4.067 4.350 0.001 0.000 0.194 174 E C 2.199 178.867 176.600 0.113 0.000 0.997 174 E CA 1.880 58.304 56.400 0.041 0.000 0.801 174 E CB -0.373 29.344 29.700 0.028 0.000 0.746 174 E HN 0.683 nan 8.360 nan 0.000 0.450 175 Y N 0.600 120.886 120.300 -0.023 0.000 2.263 175 Y HA 0.028 4.578 4.550 0.001 0.000 0.292 175 Y C 2.135 178.030 175.900 -0.008 0.000 1.130 175 Y CA 0.966 59.060 58.100 -0.010 0.000 1.179 175 Y CB -0.773 37.684 38.460 -0.005 0.000 0.998 175 Y HN 0.161 nan 8.280 nan 0.000 0.532 176 A N -0.289 122.593 122.820 0.104 0.000 2.125 176 A HA -0.185 4.136 4.320 0.001 0.000 0.219 176 A C 2.017 179.624 177.584 0.038 0.000 1.156 176 A CA 1.451 53.490 52.037 0.003 0.000 0.671 176 A CB -0.523 18.462 19.000 -0.025 0.000 0.794 176 A HN 0.622 nan 8.150 nan 0.000 0.459 177 Q N -0.139 119.706 119.800 0.074 0.000 2.432 177 Q HA 0.044 4.385 4.340 0.001 0.000 0.205 177 Q C 0.002 176.051 176.000 0.082 0.000 0.945 177 Q CA 0.288 56.139 55.803 0.080 0.000 0.924 177 Q CB 0.147 28.936 28.738 0.085 0.000 1.016 177 Q HN 0.547 nan 8.270 nan 0.000 0.503 178 K N 0.203 120.670 120.400 0.112 0.000 2.202 178 K HA 0.185 4.506 4.320 0.001 0.000 0.264 178 K C 0.760 177.404 176.600 0.073 0.000 1.010 178 K CA 0.463 56.817 56.287 0.112 0.000 0.940 178 K CB 0.356 32.972 32.500 0.193 0.000 0.983 178 K HN 0.091 nan 8.250 nan 0.000 0.475 179 N N 0.888 119.624 118.700 0.060 0.000 2.322 179 N HA 0.115 4.856 4.740 0.001 0.000 0.194 179 N C 0.376 175.907 175.510 0.036 0.000 1.126 179 N CA 0.887 53.960 53.050 0.039 0.000 0.845 179 N CB 0.294 38.800 38.487 0.031 0.000 0.976 179 N HN 0.776 nan 8.380 nan 0.000 0.475 180 T N -0.723 113.866 114.554 0.058 0.000 2.775 180 T HA 0.532 4.883 4.350 0.001 0.000 0.320 180 T C 0.041 174.807 174.700 0.110 0.000 1.597 180 T CA -0.286 61.848 62.100 0.057 0.000 1.022 180 T CB 0.114 69.011 68.868 0.048 0.000 1.485 180 T HN 0.704 nan 8.240 nan 0.000 0.494 185 M N 4.618 124.213 119.600 -0.009 0.000 2.455 185 M HA 0.225 4.706 4.480 0.001 0.000 0.331 185 M C -0.944 175.315 176.300 -0.068 0.000 1.481 185 M CA -0.139 55.132 55.300 -0.048 0.000 1.362 185 M CB -0.262 32.312 32.600 -0.043 0.000 1.564 185 M HN 0.513 nan 8.290 nan 0.000 0.458 186 I N 6.870 127.384 120.570 -0.094 0.000 2.388 186 I HA 0.402 4.573 4.170 0.001 0.000 0.281 186 I C -1.931 174.076 176.117 -0.183 0.000 1.046 186 I CA -0.751 60.494 61.300 -0.091 0.000 1.187 186 I CB 0.700 38.672 38.000 -0.048 0.000 1.351 186 I HN 0.675 nan 8.210 nan 0.000 0.472 187 L N 7.581 128.646 121.223 -0.263 0.000 2.257 187 L HA 0.463 4.804 4.340 0.001 0.000 0.290 187 L C -0.206 176.330 176.870 -0.556 0.000 1.044 187 L CA 0.036 54.588 54.840 -0.479 0.000 0.810 187 L CB 0.765 42.444 42.059 -0.634 0.000 1.193 187 L HN 0.495 nan 8.230 nan 0.000 0.425 188 D N 3.688 123.868 120.400 -0.366 0.000 2.358 188 D HA -0.048 4.593 4.640 0.001 0.000 0.258 188 D C -0.121 175.999 176.300 -0.300 0.000 1.223 188 D CA 0.211 54.070 54.000 -0.234 0.000 0.886 188 D CB 0.603 41.345 40.800 -0.097 0.000 1.120 188 D HN 0.533 nan 8.370 nan 0.000 0.482 189 Y N 2.081 122.379 120.300 -0.003 0.000 2.468 189 Y HA 0.265 4.816 4.550 0.001 0.000 0.268 189 Y C 1.485 177.399 175.900 0.024 0.000 1.177 189 Y CA 0.518 58.623 58.100 0.008 0.000 1.265 189 Y CB 0.288 38.747 38.460 -0.002 0.000 1.103 189 Y HN 0.654 nan 8.280 nan 0.000 0.522 190 G N 0.790 109.660 108.800 0.117 0.000 2.663 190 G HA2 -0.224 3.736 3.960 0.001 0.000 0.686 190 G HA3 -0.224 3.736 3.960 0.001 0.000 0.686 190 G C 0.723 175.676 174.900 0.089 0.000 1.288 190 G CA -0.206 44.949 45.100 0.091 0.000 0.836 190 G HN 0.360 nan 8.290 nan 0.000 0.584 191 E N 0.340 120.581 120.200 0.068 0.000 2.058 191 E HA -0.239 4.112 4.350 0.001 0.000 0.194 191 E C 2.142 178.784 176.600 0.070 0.000 0.997 191 E CA 1.673 58.109 56.400 0.060 0.000 0.801 191 E CB -0.152 29.576 29.700 0.046 0.000 0.746 191 E HN 0.455 nan 8.360 nan 0.000 0.450 192 K N 1.322 121.772 120.400 0.083 0.000 2.002 192 K HA -0.108 4.213 4.320 0.001 0.000 0.209 192 K C 2.149 178.818 176.600 0.115 0.000 1.048 192 K CA 1.796 58.145 56.287 0.104 0.000 0.930 192 K CB -0.675 31.897 32.500 0.119 0.000 0.714 192 K HN 0.147 nan 8.250 nan 0.000 0.438 193 V N 1.705 121.695 119.914 0.126 0.000 2.343 193 V HA -0.182 3.939 4.120 0.001 0.000 0.247 193 V C 2.254 178.365 176.094 0.028 0.000 1.051 193 V CA 1.968 64.304 62.300 0.060 0.000 1.036 193 V CB -0.515 31.353 31.823 0.076 0.000 0.654 193 V HN 0.366 nan 8.190 nan 0.000 0.451 194 E N -0.085 120.164 120.200 0.080 0.000 2.153 194 E HA -0.183 4.168 4.350 0.001 0.000 0.194 194 E C 2.466 179.090 176.600 0.040 0.000 0.988 194 E CA 1.506 57.947 56.400 0.070 0.000 0.811 194 E CB -0.432 29.314 29.700 0.077 0.000 0.746 194 E HN 0.557 nan 8.360 nan 0.000 0.466 195 S N 0.538 116.262 115.700 0.041 0.000 2.368 195 S HA -0.145 4.326 4.470 0.001 0.000 0.225 195 S C 1.722 176.334 174.600 0.021 0.000 1.030 195 S CA 0.965 59.185 58.200 0.035 0.000 0.999 195 S CB 0.098 63.324 63.200 0.044 0.000 0.844 195 S HN 0.122 nan 8.310 nan 0.000 0.459 196 E N 1.037 121.237 120.200 0.000 0.000 2.106 196 E HA -0.020 4.330 4.350 0.001 0.000 0.192 196 E C 2.086 178.666 176.600 -0.033 0.000 0.984 196 E CA 0.826 57.206 56.400 -0.033 0.000 0.806 196 E CB -0.465 29.151 29.700 -0.140 0.000 0.750 196 E HN 0.603 nan 8.360 nan 0.000 0.458 197 I N 0.914 121.460 120.570 -0.040 0.000 2.163 197 I HA -0.301 3.870 4.170 0.001 0.000 0.243 197 I C 2.632 178.758 176.117 0.015 0.000 1.085 197 I CA 1.254 62.547 61.300 -0.013 0.000 1.347 197 I CB -0.278 37.720 38.000 -0.003 0.000 1.044 197 I HN -0.019 nan 8.210 nan 0.000 0.408 198 K N 0.838 121.250 120.400 0.020 0.000 2.057 198 K HA -0.176 4.144 4.320 0.001 0.000 0.207 198 K C 2.059 178.677 176.600 0.029 0.000 1.049 198 K CA 1.518 57.820 56.287 0.025 0.000 0.931 198 K CB -0.301 32.215 32.500 0.026 0.000 0.714 198 K HN 0.363 nan 8.250 nan 0.000 0.440 199 K N -0.239 120.178 120.400 0.029 0.000 2.032 199 K HA -0.070 4.251 4.320 0.001 0.000 0.209 199 K C 2.083 178.712 176.600 0.048 0.000 1.048 199 K CA 1.675 57.985 56.287 0.038 0.000 0.927 199 K CB -0.403 32.114 32.500 0.028 0.000 0.712 199 K HN 0.058 nan 8.250 nan 0.000 0.441 200 V N 1.685 121.616 119.914 0.028 0.000 2.343 200 V HA -0.258 3.862 4.120 0.001 0.000 0.247 200 V C 1.980 178.092 176.094 0.029 0.000 1.051 200 V CA 1.821 64.127 62.300 0.010 0.000 1.036 200 V CB -0.426 31.402 31.823 0.008 0.000 0.654 200 V HN 0.336 nan 8.190 nan 0.000 0.451 201 E N 0.231 120.445 120.200 0.023 0.000 2.085 201 E HA -0.279 4.072 4.350 0.001 0.000 0.194 201 E C 2.112 178.714 176.600 0.004 0.000 0.994 201 E CA 1.612 58.015 56.400 0.006 0.000 0.801 201 E CB -0.279 29.430 29.700 0.015 0.000 0.743 201 E HN 0.645 nan 8.360 nan 0.000 0.453 202 N N 0.397 119.115 118.700 0.030 0.000 2.084 202 N HA -0.203 4.538 4.740 0.001 0.000 0.190 202 N C 1.559 177.087 175.510 0.030 0.000 1.030 202 N CA 1.108 54.175 53.050 0.027 0.000 0.849 202 N CB -0.271 38.243 38.487 0.045 0.000 1.012 202 N HN 0.114 nan 8.380 nan 0.000 0.423 203 F N 0.505 120.409 119.950 -0.077 0.000 2.171 203 F HA 0.078 4.605 4.527 0.001 0.000 0.300 203 F C 1.484 177.208 175.800 -0.126 0.000 1.090 203 F CA 1.010 58.953 58.000 -0.094 0.000 1.293 203 F CB 0.069 39.006 39.000 -0.105 0.000 1.013 203 F HN 0.058 nan 8.300 nan 0.000 0.486 204 L N -0.060 121.114 121.223 -0.082 0.000 2.611 204 L HA 0.083 4.424 4.340 0.001 0.000 0.229 204 L C 2.175 178.928 176.870 -0.196 0.000 1.137 204 L CA 0.074 54.791 54.840 -0.204 0.000 0.901 204 L CB -0.518 41.397 42.059 -0.239 0.000 1.098 204 L HN 0.067 nan 8.230 nan 0.000 0.456 205 R N 0.559 120.962 120.500 -0.162 0.000 2.139 205 R HA -0.184 4.157 4.340 0.001 0.000 0.243 205 R C 1.037 177.264 176.300 -0.123 0.000 1.145 205 R CA 1.602 57.632 56.100 -0.117 0.000 0.976 205 R CB 0.115 30.360 30.300 -0.091 0.000 0.866 205 R HN 0.395 nan 8.270 nan 0.000 0.449 206 D N -0.161 120.143 120.400 -0.161 0.000 2.367 206 D HA 0.000 4.641 4.640 0.001 0.000 0.207 206 D C -0.104 176.115 176.300 -0.136 0.000 1.034 206 D CA 0.372 54.290 54.000 -0.137 0.000 0.861 206 D CB 0.351 41.063 40.800 -0.148 0.000 0.943 206 D HN 0.022 nan 8.370 nan 0.000 0.515 207 K N 1.276 121.577 120.400 -0.166 0.000 2.295 207 K HA 0.261 4.582 4.320 0.001 0.000 0.270 207 K C 0.535 177.067 176.600 -0.113 0.000 1.011 207 K CA -0.124 56.072 56.287 -0.152 0.000 0.953 207 K CB 0.200 32.582 32.500 -0.197 0.000 0.956 207 K HN -0.096 nan 8.250 nan 0.000 0.477 208 K N 3.993 124.342 120.400 -0.086 0.000 2.250 208 K HA 0.291 4.612 4.320 0.001 0.000 0.285 208 K C 0.215 176.787 176.600 -0.047 0.000 1.097 208 K CA -0.166 56.086 56.287 -0.058 0.000 0.913 208 K CB -0.626 31.849 32.500 -0.043 0.000 1.179 208 K HN 0.505 nan 8.250 nan 0.000 0.462 209 L N 1.543 122.743 121.223 -0.039 0.000 2.360 209 L HA 0.518 4.858 4.340 0.001 0.000 0.271 209 L C 1.192 178.087 176.870 0.042 0.000 1.057 209 L CA -1.208 53.637 54.840 0.008 0.000 0.803 209 L CB 1.841 43.902 42.059 0.003 0.000 1.207 209 L HN 0.607 nan 8.230 nan 0.000 0.445 210 R N 1.352 121.900 120.500 0.080 0.000 2.359 210 R HA 0.376 4.716 4.340 0.001 0.000 0.231 210 R C -0.607 175.740 176.300 0.079 0.000 0.913 210 R CA 0.005 56.138 56.100 0.055 0.000 1.075 210 R CB 0.106 30.424 30.300 0.030 0.000 1.087 210 R HN 0.441 nan 8.270 nan 0.000 0.515 211 I N 0.312 120.970 120.570 0.148 0.000 3.004 211 I HA 0.139 4.310 4.170 0.001 0.000 0.305 211 I C -1.199 175.026 176.117 0.181 0.000 1.312 211 I CA -1.380 60.012 61.300 0.154 0.000 0.992 211 I CB 1.922 40.068 38.000 0.243 0.000 1.282 211 I HN 0.112 nan 8.210 nan 0.000 0.449 212 N N 5.648 124.427 118.700 0.131 0.000 2.395 212 N HA 0.220 4.960 4.740 0.001 0.000 0.246 212 N C -2.361 173.269 175.510 0.200 0.000 1.246 212 N CA -0.588 52.538 53.050 0.126 0.000 0.879 212 N CB 0.252 38.792 38.487 0.088 0.000 1.098 212 N HN 0.340 nan 8.380 nan 0.000 0.444 213 P HA -0.140 nan 4.420 nan 0.000 0.221 213 P C 1.182 178.577 177.300 0.159 0.000 1.150 213 P CA 1.024 64.196 63.100 0.120 0.000 0.800 213 P CB 0.095 31.810 31.700 0.024 0.000 0.787 214 R N -1.093 119.486 120.500 0.132 0.000 2.066 214 R HA -0.190 4.150 4.340 0.001 0.000 0.232 214 R C 2.321 178.685 176.300 0.106 0.000 1.131 214 R CA 1.356 57.520 56.100 0.106 0.000 0.955 214 R CB -1.074 29.282 30.300 0.093 0.000 0.851 214 R HN 0.096 nan 8.270 nan 0.000 0.432 215 Y N 0.294 120.606 120.300 0.021 0.000 2.128 215 Y HA -0.284 4.267 4.550 0.001 0.000 0.284 215 Y C 1.933 177.750 175.900 -0.138 0.000 1.154 215 Y CA 2.032 60.087 58.100 -0.074 0.000 1.149 215 Y CB -0.500 37.918 38.460 -0.070 0.000 0.976 215 Y HN 0.131 nan 8.280 nan 0.000 0.505 216 F N 0.428 120.398 119.950 0.033 0.000 2.095 216 F HA -0.245 4.282 4.527 0.002 0.000 0.298 216 F C 2.390 178.169 175.800 -0.034 0.000 1.104 216 F CA 1.729 59.763 58.000 0.057 0.000 1.232 216 F CB -1.016 38.136 39.000 0.252 0.000 0.987 216 F HN 0.110 nan 8.300 nan 0.000 0.475 217 A N 0.340 123.340 122.820 0.301 0.000 1.902 217 A HA -0.154 4.167 4.320 0.001 0.000 0.217 217 A C 2.330 179.919 177.584 0.008 0.000 1.181 217 A CA 1.801 53.963 52.037 0.207 0.000 0.623 217 A CB -1.213 17.848 19.000 0.102 0.000 0.818 217 A HN 0.480 nan 8.150 nan 0.000 0.443 218 L N -0.662 120.450 121.223 -0.185 0.000 2.042 218 L HA -0.223 4.118 4.340 0.001 0.000 0.210 218 L C 2.543 179.178 176.870 -0.391 0.000 1.076 218 L CA 1.507 56.138 54.840 -0.349 0.000 0.749 218 L CB -0.394 41.402 42.059 -0.439 0.000 0.893 218 L HN 0.254 nan 8.230 nan 0.000 0.432 219 K N -0.659 119.412 120.400 -0.548 0.000 2.103 219 K HA -0.176 4.144 4.320 0.001 0.000 0.204 219 K C 1.981 178.471 176.600 -0.183 0.000 1.052 219 K CA 1.348 57.315 56.287 -0.533 0.000 0.945 219 K CB -0.698 31.137 32.500 -1.108 0.000 0.722 219 K HN 0.327 nan 8.250 nan 0.000 0.443 220 Y N 1.952 122.159 120.300 -0.156 0.000 2.145 220 Y HA -0.169 4.382 4.550 0.001 0.000 0.286 220 Y C 1.999 177.926 175.900 0.045 0.000 1.145 220 Y CA 1.426 59.575 58.100 0.081 0.000 1.148 220 Y CB -0.422 38.170 38.460 0.220 0.000 0.981 220 Y HN -0.114 nan 8.280 nan 0.000 0.507 221 L N -0.321 120.741 121.223 -0.267 0.000 2.131 221 L HA -0.216 4.125 4.340 0.001 0.000 0.210 221 L C 2.285 179.002 176.870 -0.254 0.000 1.092 221 L CA 1.537 56.110 54.840 -0.444 0.000 0.759 221 L CB -0.583 41.135 42.059 -0.568 0.000 0.903 221 L HN 0.177 nan 8.230 nan 0.000 0.435 222 S N -0.436 115.134 115.700 -0.216 0.000 2.603 222 S HA 0.106 4.577 4.470 0.001 0.000 0.220 222 S C 1.415 175.908 174.600 -0.179 0.000 0.967 222 S CA 0.679 58.788 58.200 -0.152 0.000 0.920 222 S CB 0.149 63.251 63.200 -0.165 0.000 0.773 222 S HN 0.659 nan 8.310 nan 0.000 0.529 223 G N 2.498 111.138 108.800 -0.267 0.000 2.176 223 G HA2 -0.285 3.676 3.960 0.001 0.000 0.252 223 G HA3 -0.285 3.676 3.960 0.001 0.000 0.252 223 G C -0.241 174.603 174.900 -0.093 0.000 1.024 223 G CA 0.187 45.080 45.100 -0.346 0.000 0.755 223 G HN 0.574 nan 8.290 nan 0.000 0.507 224 D N -0.083 120.311 120.400 -0.010 0.000 2.533 224 D HA 0.315 4.956 4.640 0.001 0.000 0.236 224 D C 0.060 176.453 176.300 0.155 0.000 1.137 224 D CA -0.735 53.309 54.000 0.073 0.000 0.867 224 D CB 0.840 41.684 40.800 0.074 0.000 1.170 224 D HN 0.125 nan 8.370 nan 0.000 0.474 225 P HA -0.185 nan 4.420 nan 0.000 0.216 225 P C 0.841 178.206 177.300 0.108 0.000 1.153 225 P CA 1.121 64.323 63.100 0.171 0.000 0.858 225 P CB 0.166 31.996 31.700 0.217 0.000 0.789 226 E N -1.631 118.565 120.200 -0.006 0.000 2.021 226 E HA -0.089 4.262 4.350 0.001 0.000 0.189 226 E C 1.803 178.268 176.600 -0.225 0.000 0.980 226 E CA 0.742 56.999 56.400 -0.239 0.000 0.803 226 E CB -0.395 28.895 29.700 -0.683 0.000 0.766 226 E HN 0.118 nan 8.360 nan 0.000 0.449 227 F N -0.272 119.544 119.950 -0.224 0.000 2.234 227 F HA -0.142 4.385 4.527 0.001 0.000 0.299 227 F C 2.267 178.027 175.800 -0.066 0.000 1.087 227 F CA 0.962 58.751 58.000 -0.353 0.000 1.340 227 F CB -0.291 38.394 39.000 -0.525 0.000 1.031 227 F HN 0.202 nan 8.300 nan 0.000 0.500 228 Y N 0.555 120.932 120.300 0.128 0.000 2.200 228 Y HA -0.207 4.344 4.550 0.001 0.000 0.290 228 Y C 2.455 178.471 175.900 0.194 0.000 1.137 228 Y CA 1.510 59.727 58.100 0.195 0.000 1.163 228 Y CB -0.754 37.730 38.460 0.040 0.000 0.988 228 Y HN -0.096 nan 8.280 nan 0.000 0.518 229 S N -0.164 115.517 115.700 -0.031 0.000 2.368 229 S HA -0.162 4.309 4.470 0.001 0.000 0.224 229 S C 1.831 176.390 174.600 -0.068 0.000 1.029 229 S CA 1.313 59.442 58.200 -0.117 0.000 0.988 229 S CB -0.297 62.881 63.200 -0.036 0.000 0.838 229 S HN 0.501 nan 8.310 nan 0.000 0.462 230 E N 1.556 121.736 120.200 -0.033 0.000 2.106 230 E HA -0.037 4.313 4.350 0.001 0.000 0.192 230 E C 2.002 178.710 176.600 0.178 0.000 0.984 230 E CA 1.373 57.791 56.400 0.032 0.000 0.806 230 E CB -0.869 28.807 29.700 -0.040 0.000 0.750 230 E HN 0.392 nan 8.360 nan 0.000 0.458 231 G N 0.141 109.102 108.800 0.268 0.000 2.433 231 G HA2 -0.228 3.733 3.960 0.001 0.000 0.216 231 G HA3 -0.228 3.733 3.960 0.001 0.000 0.216 231 G C 1.725 176.640 174.900 0.025 0.000 1.186 231 G CA 1.073 46.322 45.100 0.249 0.000 0.779 231 G HN 0.253 nan 8.290 nan 0.000 0.543 232 V N 0.878 120.773 119.914 -0.032 0.000 2.380 232 V HA -0.217 3.904 4.120 0.001 0.000 0.251 232 V C 2.759 178.835 176.094 -0.031 0.000 1.063 232 V CA 2.265 64.517 62.300 -0.080 0.000 1.055 232 V CB -0.417 31.280 31.823 -0.210 0.000 0.657 232 V HN 0.382 nan 8.190 nan 0.000 0.455 233 K N -0.331 120.060 120.400 -0.015 0.000 2.211 233 K HA 0.005 4.326 4.320 0.001 0.000 0.203 233 K C 1.828 178.442 176.600 0.023 0.000 1.050 233 K CA 0.975 57.263 56.287 0.001 0.000 0.945 233 K CB -0.149 32.350 32.500 -0.002 0.000 0.732 233 K HN 0.387 nan 8.250 nan 0.000 0.451 234 L N -0.400 120.848 121.223 0.042 0.000 2.599 234 L HA 0.049 4.390 4.340 0.001 0.000 0.230 234 L C 1.142 178.113 176.870 0.169 0.000 1.141 234 L CA 0.485 55.357 54.840 0.054 0.000 0.877 234 L CB 0.121 42.187 42.059 0.011 0.000 1.009 234 L HN 0.496 nan 8.230 nan 0.000 0.447 235 G N -0.431 108.461 108.800 0.154 0.000 2.211 235 G HA2 -0.209 3.752 3.960 0.001 0.000 0.201 235 G HA3 -0.209 3.752 3.960 0.001 0.000 0.201 235 G C 0.220 175.113 174.900 -0.011 0.000 0.997 235 G CA -0.579 44.655 45.100 0.224 0.000 0.652 235 G HN 0.118 nan 8.290 nan 0.000 0.500 236 L N 3.017 124.146 121.223 -0.156 0.000 2.485 236 L HA 0.318 4.659 4.340 0.001 0.000 0.275 236 L C -1.007 175.769 176.870 -0.157 0.000 1.207 236 L CA -1.454 53.130 54.840 -0.427 0.000 0.855 236 L CB 0.342 42.083 42.059 -0.530 0.000 1.114 236 L HN 0.063 nan 8.230 nan 0.000 0.485 237 P HA 0.076 nan 4.420 nan 0.000 0.272 237 P C -0.828 176.571 177.300 0.165 0.000 1.230 237 P CA -0.421 62.690 63.100 0.018 0.000 0.788 237 P CB 0.515 32.218 31.700 0.004 0.000 0.949 238 E N 0.362 120.644 120.200 0.136 0.000 2.404 238 E HA 0.258 4.609 4.350 0.001 0.000 0.261 238 E C -0.301 176.436 176.600 0.228 0.000 1.074 238 E CA -0.233 56.302 56.400 0.226 0.000 0.917 238 E CB 0.248 30.042 29.700 0.157 0.000 0.965 238 E HN 0.346 nan 8.360 nan 0.000 0.433 239 L N 1.417 122.799 121.223 0.264 0.000 2.342 239 L HA 0.299 4.639 4.340 0.001 0.000 0.271 239 L C 0.271 177.133 176.870 -0.014 0.000 1.008 239 L CA -0.935 53.940 54.840 0.059 0.000 0.818 239 L CB 1.892 43.897 42.059 -0.090 0.000 1.296 239 L HN 0.570 nan 8.230 nan 0.000 0.427 240 S N -0.194 115.486 115.700 -0.034 0.000 2.584 240 S HA 0.046 4.517 4.470 0.001 0.000 0.270 240 S C 0.865 175.398 174.600 -0.111 0.000 1.346 240 S CA -0.292 57.876 58.200 -0.054 0.000 1.018 240 S CB 1.218 64.389 63.200 -0.049 0.000 0.899 240 S HN 0.806 nan 8.310 nan 0.000 0.542 241 E N 1.430 121.572 120.200 -0.096 0.000 2.085 241 E HA -0.200 4.151 4.350 0.001 0.000 0.194 241 E C 2.457 178.981 176.600 -0.125 0.000 0.994 241 E CA 1.646 57.977 56.400 -0.116 0.000 0.801 241 E CB -0.565 29.089 29.700 -0.077 0.000 0.743 241 E HN 0.930 nan 8.360 nan 0.000 0.453 242 E N 1.072 121.206 120.200 -0.110 0.000 2.077 242 E HA -0.261 4.089 4.350 0.001 0.000 0.193 242 E C 1.680 178.172 176.600 -0.181 0.000 0.989 242 E CA 1.582 57.908 56.400 -0.124 0.000 0.800 242 E CB -0.676 28.962 29.700 -0.103 0.000 0.746 242 E HN 0.489 nan 8.360 nan 0.000 0.452 243 E N -0.402 119.681 120.200 -0.196 0.000 2.031 243 E HA -0.132 4.219 4.350 0.001 0.000 0.193 243 E C 2.561 178.982 176.600 -0.299 0.000 0.994 243 E CA 1.001 57.219 56.400 -0.304 0.000 0.800 243 E CB -0.124 29.470 29.700 -0.176 0.000 0.752 243 E HN 0.392 nan 8.360 nan 0.000 0.447 244 R N 0.421 120.806 120.500 -0.192 0.000 2.091 244 R HA -0.121 4.220 4.340 0.001 0.000 0.238 244 R C 2.419 178.637 176.300 -0.137 0.000 1.136 244 R CA 1.192 57.190 56.100 -0.170 0.000 0.959 244 R CB -0.312 29.798 30.300 -0.317 0.000 0.856 244 R HN 0.203 nan 8.270 nan 0.000 0.437 245 I N -0.216 120.264 120.570 -0.150 0.000 2.286 245 I HA -0.187 3.984 4.170 0.001 0.000 0.248 245 I C 2.497 178.541 176.117 -0.121 0.000 1.115 245 I CA 1.425 62.655 61.300 -0.117 0.000 1.392 245 I CB -0.542 37.395 38.000 -0.105 0.000 1.065 245 I HN 0.333 nan 8.210 nan 0.000 0.418 246 G N -0.037 108.647 108.800 -0.193 0.000 2.402 246 G HA2 -0.249 3.712 3.960 0.001 0.000 0.216 246 G HA3 -0.249 3.712 3.960 0.001 0.000 0.216 246 G C 1.436 176.221 174.900 -0.191 0.000 1.162 246 G CA 0.565 45.528 45.100 -0.229 0.000 0.777 246 G HN 0.229 nan 8.290 nan 0.000 0.539 247 Y N 0.419 120.654 120.300 -0.109 0.000 2.200 247 Y HA -0.005 4.546 4.550 0.001 0.000 0.290 247 Y C 2.873 178.692 175.900 -0.134 0.000 1.137 247 Y CA 1.125 59.149 58.100 -0.127 0.000 1.163 247 Y CB -0.579 37.782 38.460 -0.164 0.000 0.988 247 Y HN 0.108 nan 8.280 nan 0.000 0.518 248 R N 0.288 120.802 120.500 0.025 0.000 2.091 248 R HA -0.168 4.173 4.340 0.001 0.000 0.238 248 R C 1.978 178.276 176.300 -0.004 0.000 1.136 248 R CA 1.559 57.645 56.100 -0.024 0.000 0.959 248 R CB -0.458 29.816 30.300 -0.043 0.000 0.856 248 R HN 0.345 nan 8.270 nan 0.000 0.437 249 L N 0.191 121.410 121.223 -0.008 0.000 2.109 249 L HA -0.118 4.223 4.340 0.001 0.000 0.207 249 L C 2.492 179.383 176.870 0.036 0.000 1.086 249 L CA 0.718 55.562 54.840 0.006 0.000 0.760 249 L CB -0.349 41.699 42.059 -0.018 0.000 0.910 249 L HN 0.308 nan 8.230 nan 0.000 0.437 250 L N -0.051 121.194 121.223 0.037 0.000 2.093 250 L HA -0.209 4.132 4.340 0.001 0.000 0.208 250 L C 2.446 179.390 176.870 0.123 0.000 1.085 250 L CA 1.354 56.240 54.840 0.077 0.000 0.755 250 L CB -0.028 42.084 42.059 0.087 0.000 0.904 250 L HN 0.126 nan 8.230 nan 0.000 0.435 251 I N -0.405 120.196 120.570 0.051 0.000 2.202 251 I HA -0.273 3.898 4.170 0.001 0.000 0.242 251 I C 2.725 178.946 176.117 0.173 0.000 1.091 251 I CA 1.094 62.399 61.300 0.008 0.000 1.368 251 I CB -0.544 37.291 38.000 -0.274 0.000 1.058 251 I HN 0.318 nan 8.210 nan 0.000 0.410 252 A N 0.548 123.453 122.820 0.142 0.000 1.908 252 A HA -0.251 4.070 4.320 0.001 0.000 0.218 252 A C 2.230 179.966 177.584 0.254 0.000 1.181 252 A CA 1.786 53.973 52.037 0.250 0.000 0.627 252 A CB -0.433 18.684 19.000 0.194 0.000 0.818 252 A HN 0.173 nan 8.150 nan 0.000 0.445 253 K N -0.461 120.039 120.400 0.165 0.000 2.063 253 K HA -0.119 4.202 4.320 0.001 0.000 0.208 253 K C 2.149 178.843 176.600 0.158 0.000 1.048 253 K CA 1.706 58.074 56.287 0.135 0.000 0.928 253 K CB -0.313 32.241 32.500 0.090 0.000 0.713 253 K HN 0.401 nan 8.250 nan 0.000 0.442 254 R N 1.144 121.759 120.500 0.192 0.000 2.092 254 R HA 0.015 4.356 4.340 0.001 0.000 0.231 254 R C 1.703 178.094 176.300 0.151 0.000 1.119 254 R CA 1.655 57.850 56.100 0.159 0.000 0.970 254 R CB -0.094 30.311 30.300 0.176 0.000 0.864 254 R HN 0.088 nan 8.270 nan 0.000 0.440 255 K N -0.555 119.967 120.400 0.203 0.000 2.026 255 K HA -0.144 4.177 4.320 0.001 0.000 0.208 255 K C 2.517 179.272 176.600 0.259 0.000 1.048 255 K CA 1.926 58.310 56.287 0.162 0.000 0.929 255 K CB -0.203 32.297 32.500 0.000 0.000 0.713 255 K HN 0.262 nan 8.250 nan 0.000 0.439 256 R N 1.955 122.643 120.500 0.313 0.000 2.083 256 R HA -0.201 4.139 4.340 0.001 0.000 0.237 256 R C 1.930 178.317 176.300 0.144 0.000 1.137 256 R CA 2.153 58.396 56.100 0.237 0.000 0.951 256 R CB -1.349 29.038 30.300 0.146 0.000 0.851 256 R HN 0.441 nan 8.270 nan 0.000 0.434 257 E N -1.186 119.090 120.200 0.126 0.000 2.077 257 E HA -0.187 4.163 4.350 0.001 0.000 0.193 257 E C 1.977 178.626 176.600 0.081 0.000 0.989 257 E CA 1.408 57.857 56.400 0.082 0.000 0.800 257 E CB -0.265 29.482 29.700 0.078 0.000 0.746 257 E HN 0.729 nan 8.360 nan 0.000 0.452 258 Y N 1.011 121.318 120.300 0.012 0.000 2.200 258 Y HA -0.228 4.323 4.550 0.001 0.000 0.290 258 Y C 2.171 178.072 175.900 0.002 0.000 1.137 258 Y CA 1.027 59.124 58.100 -0.005 0.000 1.163 258 Y CB -0.158 38.290 38.460 -0.020 0.000 0.988 258 Y HN -0.174 nan 8.280 nan 0.000 0.518 259 V N 0.501 120.487 119.914 0.121 0.000 2.287 259 V HA -0.326 3.795 4.120 0.001 0.000 0.248 259 V C 2.109 178.169 176.094 -0.056 0.000 1.053 259 V CA 2.336 64.668 62.300 0.053 0.000 1.027 259 V CB -0.625 31.279 31.823 0.135 0.000 0.646 259 V HN 0.430 nan 8.190 nan 0.000 0.447 260 E N 0.166 120.340 120.200 -0.044 0.000 2.097 260 E HA -0.296 4.055 4.350 0.001 0.000 0.196 260 E C 2.086 178.610 176.600 -0.127 0.000 1.000 260 E CA 1.714 58.069 56.400 -0.075 0.000 0.804 260 E CB -0.281 29.392 29.700 -0.045 0.000 0.740 260 E HN 0.630 nan 8.360 nan 0.000 0.454 261 N N 0.198 118.784 118.700 -0.189 0.000 2.171 261 N HA -0.126 4.615 4.740 0.001 0.000 0.184 261 N C 1.693 176.984 175.510 -0.365 0.000 1.021 261 N CA 0.801 53.692 53.050 -0.266 0.000 0.854 261 N CB 0.103 38.396 38.487 -0.324 0.000 0.994 261 N HN -0.071 nan 8.380 nan 0.000 0.426 262 V N -0.191 119.467 119.914 -0.428 0.000 2.343 262 V HA -0.186 3.935 4.120 0.001 0.000 0.247 262 V C 2.238 178.270 176.094 -0.103 0.000 1.051 262 V CA 1.357 63.439 62.300 -0.364 0.000 1.036 262 V CB -0.539 31.160 31.823 -0.206 0.000 0.654 262 V HN 0.182 nan 8.190 nan 0.000 0.451 263 V N 0.273 120.149 119.914 -0.063 0.000 2.407 263 V HA -0.251 3.870 4.120 0.001 0.000 0.248 263 V C 2.933 179.071 176.094 0.073 0.000 1.055 263 V CA 2.465 64.763 62.300 -0.003 0.000 1.049 263 V CB -1.150 30.523 31.823 -0.250 0.000 0.662 263 V HN 0.694 nan 8.190 nan 0.000 0.455 264 K N -0.354 120.027 120.400 -0.032 0.000 2.097 264 K HA -0.191 4.130 4.320 0.001 0.000 0.205 264 K C 1.945 178.546 176.600 0.002 0.000 1.050 264 K CA 1.599 57.877 56.287 -0.016 0.000 0.938 264 K CB -0.439 32.029 32.500 -0.054 0.000 0.718 264 K HN 0.546 nan 8.250 nan 0.000 0.442 265 E N -0.616 119.547 120.200 -0.061 0.000 2.170 265 E HA 0.110 4.461 4.350 0.001 0.000 0.191 265 E C 1.967 178.585 176.600 0.031 0.000 0.981 265 E CA 1.165 57.535 56.400 -0.050 0.000 0.830 265 E CB 0.302 29.873 29.700 -0.215 0.000 0.775 265 E HN 0.578 nan 8.360 nan 0.000 0.470 266 A N -0.378 122.489 122.820 0.077 0.000 2.288 266 A HA 0.260 4.580 4.320 0.001 0.000 0.216 266 A C 0.354 177.874 177.584 -0.105 0.000 1.199 266 A CA -0.206 51.848 52.037 0.029 0.000 0.891 266 A CB 0.287 19.301 19.000 0.023 0.000 0.923 266 A HN 0.023 nan 8.150 nan 0.000 0.500 267 F N -0.447 119.503 119.950 -0.000 0.000 2.520 267 F HA 0.698 5.226 4.527 0.001 0.000 0.322 267 F C 0.283 176.082 175.800 -0.002 0.000 1.103 267 F CA -0.525 57.475 58.000 -0.001 0.000 0.926 267 F CB 2.167 41.157 39.000 -0.016 0.000 1.154 267 F HN 0.099 nan 8.300 nan 0.000 0.453 268 A N 1.190 124.098 122.820 0.146 0.000 2.539 268 A HA 0.680 5.000 4.320 0.001 0.000 0.296 268 A C -0.740 176.889 177.584 0.076 0.000 1.073 268 A CA -0.146 51.946 52.037 0.092 0.000 0.700 268 A CB 0.473 19.506 19.000 0.055 0.000 1.296 268 A HN 0.835 nan 8.150 nan 0.000 0.405 269 D N 0.000 120.433 120.400 0.056 0.000 6.856 269 D HA 0.000 4.641 4.640 0.001 0.000 0.175 269 D CA 0.000 54.024 54.000 0.040 0.000 0.868 269 D CB 0.000 40.817 40.800 0.028 0.000 0.688 269 D HN 0.000 nan 8.370 nan 0.000 0.683