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 2por_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVKLSGDARM GVMYNGDDWN FSSRSRVLFT MSGTTDSGLE FGASFKAHES DATA SEQUENCE VGAETGEDGT VFLSGAFGKI EMGDALGASE ALFGDLYEVG YTDLDDRGGN DATA SEQUENCE DIPYLTGDER LTAEDNPVLL YTYSAGAFSV AASMSDGKVG ETSEDDAQEM DATA SEQUENCE AVAAAYTFGN YTVGLGYEKI DSPDTALMAD MEQLELAAIA KFGATNVKAY DATA SEQUENCE YADGELDRDF ARAVFDLTPV AAAATAVDHK AYGLSVDSTF GATTVGGYVQ DATA SEQUENCE VLDIDTIDDV TYYGLGASYD LGGGASIVGG IADNDLPNSD MVADLGVKFK DATA SEQUENCE F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.597 176.600 -0.005 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 1 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 2 V N 3.957 123.877 119.914 0.009 0.000 2.443 2 V HA 0.487 4.607 4.120 -0.001 0.000 0.293 2 V C -0.336 175.781 176.094 0.038 0.000 1.021 2 V CA -0.738 61.580 62.300 0.028 0.000 0.848 2 V CB 1.581 33.424 31.823 0.032 0.000 0.998 2 V HN 0.503 nan 8.190 nan 0.000 0.424 3 K N 4.629 125.051 120.400 0.038 0.000 2.208 3 K HA 0.774 5.094 4.320 -0.001 0.000 0.247 3 K C -1.304 175.308 176.600 0.020 0.000 0.953 3 K CA -0.818 55.484 56.287 0.024 0.000 0.837 3 K CB 2.680 35.185 32.500 0.008 0.000 1.131 3 K HN 0.442 nan 8.250 nan 0.000 0.431 4 L N 1.420 122.639 121.223 -0.007 0.000 2.346 4 L HA 0.451 4.791 4.340 -0.001 0.000 0.274 4 L C -0.069 176.766 176.870 -0.057 0.000 1.007 4 L CA -0.488 54.313 54.840 -0.065 0.000 0.818 4 L CB 1.920 43.942 42.059 -0.062 0.000 1.284 4 L HN 0.839 nan 8.230 nan 0.000 0.424 5 S N 0.790 116.438 115.700 -0.086 0.000 2.705 5 S HA 0.997 5.467 4.470 -0.001 0.000 0.280 5 S C -0.557 174.032 174.600 -0.018 0.000 1.174 5 S CA -0.380 57.807 58.200 -0.022 0.000 0.823 5 S CB 2.423 65.616 63.200 -0.012 0.000 1.162 5 S HN 0.892 nan 8.310 nan 0.000 0.487 6 G N -0.368 108.487 108.800 0.090 0.000 2.550 6 G HA2 0.639 4.599 3.960 -0.001 0.000 0.293 6 G HA3 0.639 4.599 3.960 -0.001 0.000 0.293 6 G C -2.511 172.551 174.900 0.270 0.000 1.402 6 G CA -0.216 44.972 45.100 0.147 0.000 0.784 6 G HN 1.137 nan 8.290 nan 0.000 0.482 7 D N -1.716 118.862 120.400 0.298 0.000 2.615 7 D HA 0.830 5.470 4.640 -0.001 0.000 0.267 7 D C -0.370 176.133 176.300 0.338 0.000 1.236 7 D CA -0.105 54.048 54.000 0.255 0.000 0.839 7 D CB 1.548 42.400 40.800 0.086 0.000 1.380 7 D HN 1.436 nan 8.370 nan 0.000 0.433 8 A N -0.322 122.686 122.820 0.314 0.000 2.601 8 A HA 0.910 5.230 4.320 -0.001 0.000 0.291 8 A C -1.453 176.212 177.584 0.135 0.000 1.075 8 A CA -1.017 51.210 52.037 0.316 0.000 0.671 8 A CB 1.763 21.103 19.000 0.567 0.000 1.277 8 A HN 0.974 nan 8.150 nan 0.000 0.417 9 R N -0.155 120.392 120.500 0.078 0.000 2.663 9 R HA 0.844 5.184 4.340 -0.001 0.000 0.267 9 R C -1.224 175.094 176.300 0.030 0.000 1.038 9 R CA -0.613 55.464 56.100 -0.039 0.000 0.886 9 R CB 1.413 31.793 30.300 0.133 0.000 1.249 9 R HN 1.530 nan 8.270 nan 0.000 0.463 10 M N 0.080 119.612 119.600 -0.113 0.000 2.471 10 M HA 0.819 5.299 4.480 -0.001 0.000 0.284 10 M C -1.153 174.942 176.300 -0.342 0.000 1.203 10 M CA -0.318 54.943 55.300 -0.064 0.000 0.915 10 M CB 2.477 35.054 32.600 -0.037 0.000 1.734 10 M HN 0.970 nan 8.290 nan 0.000 0.485 11 G N 1.073 109.771 108.800 -0.171 0.000 2.399 11 G HA2 0.503 4.463 3.960 -0.001 0.000 0.256 11 G HA3 0.503 4.463 3.960 -0.001 0.000 0.256 11 G C -1.876 173.130 174.900 0.178 0.000 1.236 11 G CA -0.072 44.864 45.100 -0.272 0.000 0.914 11 G HN 1.646 nan 8.290 nan 0.000 0.482 12 V N -2.335 117.766 119.914 0.311 0.000 2.735 12 V HA 0.899 5.019 4.120 -0.001 0.000 0.310 12 V C -0.197 176.318 176.094 0.702 0.000 1.061 12 V CA -0.855 61.748 62.300 0.506 0.000 0.913 12 V CB 1.868 33.903 31.823 0.352 0.000 1.005 12 V HN 1.129 nan 8.190 nan 0.000 0.428 13 M N 4.733 124.697 119.600 0.608 0.000 2.464 13 M HA 0.557 5.037 4.480 -0.001 0.000 0.308 13 M C -2.446 173.929 176.300 0.125 0.000 1.127 13 M CA -0.639 54.872 55.300 0.352 0.000 0.913 13 M CB 2.445 35.124 32.600 0.131 0.000 1.689 13 M HN 1.022 nan 8.290 nan 0.000 0.445 14 Y N 4.988 125.013 120.300 -0.458 0.000 2.328 14 Y HA 0.312 4.862 4.550 -0.001 0.000 0.337 14 Y C 0.532 176.164 175.900 -0.446 0.000 0.966 14 Y CA -0.385 57.172 58.100 -0.904 0.000 1.136 14 Y CB 0.846 38.390 38.460 -1.526 0.000 1.170 14 Y HN 0.783 nan 8.280 nan 0.000 0.470 15 N N 2.887 121.160 118.700 -0.712 0.000 2.383 15 N HA 0.224 4.964 4.740 -0.001 0.000 0.192 15 N C 1.085 176.288 175.510 -0.511 0.000 1.141 15 N CA 0.674 53.444 53.050 -0.468 0.000 0.851 15 N CB 0.636 38.926 38.487 -0.329 0.000 0.976 15 N HN 0.942 nan 8.380 nan 0.000 0.465 16 G N -0.549 107.739 108.800 -0.854 0.000 2.352 16 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.204 16 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.204 16 G C 0.411 174.957 174.900 -0.590 0.000 1.004 16 G CA 0.315 45.126 45.100 -0.482 0.000 0.648 16 G HN 0.390 nan 8.290 nan 0.000 0.491 17 D N -0.068 119.835 120.400 -0.827 0.000 2.331 17 D HA 0.180 4.820 4.640 -0.001 0.000 0.300 17 D C -0.221 175.814 176.300 -0.442 0.000 1.090 17 D CA 0.378 54.107 54.000 -0.452 0.000 0.905 17 D CB 1.149 41.809 40.800 -0.233 0.000 1.600 17 D HN 0.405 nan 8.370 nan 0.000 0.511 18 D N -0.492 119.537 120.400 -0.618 0.000 2.581 18 D HA 0.240 4.879 4.640 -0.001 0.000 0.232 18 D C -0.896 175.200 176.300 -0.340 0.000 1.143 18 D CA -0.473 53.360 54.000 -0.278 0.000 0.881 18 D CB 1.965 42.693 40.800 -0.121 0.000 1.500 18 D HN -0.127 nan 8.370 nan 0.000 0.458 19 W N 0.942 122.304 121.300 0.104 0.000 2.316 19 W HA 0.335 4.995 4.660 -0.001 0.000 0.321 19 W C 0.784 177.308 176.519 0.009 0.000 1.203 19 W CA -0.254 57.175 57.345 0.140 0.000 1.214 19 W CB 0.847 30.407 29.460 0.167 0.000 1.169 19 W HN -0.013 nan 8.180 nan 0.000 0.561 20 N N 1.378 120.235 118.700 0.261 0.000 2.284 20 N HA 0.325 5.064 4.740 -0.001 0.000 0.289 20 N C -1.336 174.327 175.510 0.256 0.000 1.179 20 N CA -0.753 52.362 53.050 0.107 0.000 0.774 20 N CB 1.595 40.110 38.487 0.047 0.000 1.548 20 N HN -0.014 nan 8.380 nan 0.000 0.473 21 F N 0.921 120.961 119.950 0.150 0.000 2.518 21 F HA 0.207 4.734 4.527 0.000 0.000 0.359 21 F C 1.278 177.159 175.800 0.135 0.000 1.118 21 F CA -0.349 57.734 58.000 0.139 0.000 1.287 21 F CB 0.406 39.462 39.000 0.093 0.000 1.132 21 F HN 0.115 nan 8.300 nan 0.000 0.587 22 S N 1.652 117.565 115.700 0.356 0.000 2.677 22 S HA 0.699 5.169 4.470 -0.001 0.000 0.283 22 S C -0.886 173.865 174.600 0.251 0.000 1.159 22 S CA -0.407 57.939 58.200 0.244 0.000 1.001 22 S CB 0.779 64.090 63.200 0.185 0.000 1.032 22 S HN 0.843 nan 8.310 nan 0.000 0.487 23 S N 3.909 119.708 115.700 0.165 0.000 2.607 23 S HA 0.929 5.398 4.470 -0.001 0.000 0.273 23 S C -0.945 173.710 174.600 0.092 0.000 1.148 23 S CA -1.078 57.207 58.200 0.143 0.000 0.833 23 S CB 1.855 65.120 63.200 0.108 0.000 1.130 23 S HN 1.113 nan 8.310 nan 0.000 0.470 24 R N -0.680 119.871 120.500 0.084 0.000 2.728 24 R HA 0.780 5.120 4.340 -0.001 0.000 0.274 24 R C -1.729 174.617 176.300 0.077 0.000 1.032 24 R CA -0.793 55.338 56.100 0.051 0.000 0.866 24 R CB 0.884 31.188 30.300 0.007 0.000 1.263 24 R HN 1.085 nan 8.270 nan 0.000 0.475 25 S N 0.415 116.150 115.700 0.059 0.000 2.546 25 S HA 0.749 5.219 4.470 -0.001 0.000 0.274 25 S C -0.868 173.763 174.600 0.051 0.000 1.121 25 S CA -1.179 57.074 58.200 0.089 0.000 0.887 25 S CB 2.285 65.534 63.200 0.082 0.000 1.094 25 S HN 0.754 nan 8.310 nan 0.000 0.474 26 R N 0.433 120.976 120.500 0.070 0.000 2.774 26 R HA 0.810 5.150 4.340 -0.001 0.000 0.272 26 R C -1.736 174.580 176.300 0.025 0.000 1.000 26 R CA -1.009 55.130 56.100 0.064 0.000 0.906 26 R CB 2.267 32.617 30.300 0.083 0.000 1.227 26 R HN 0.502 nan 8.270 nan 0.000 0.468 27 V N 2.408 122.294 119.914 -0.047 0.000 2.656 27 V HA 0.404 4.524 4.120 -0.001 0.000 0.307 27 V C -1.104 174.787 176.094 -0.338 0.000 1.051 27 V CA -0.875 61.298 62.300 -0.213 0.000 0.893 27 V CB 2.104 33.733 31.823 -0.323 0.000 0.999 27 V HN 0.491 nan 8.190 nan 0.000 0.426 28 L N 5.087 126.103 121.223 -0.345 0.000 2.307 28 L HA 0.688 5.028 4.340 -0.001 0.000 0.284 28 L C -1.126 175.446 176.870 -0.496 0.000 1.023 28 L CA 0.162 54.799 54.840 -0.338 0.000 0.810 28 L CB 1.151 43.132 42.059 -0.130 0.000 1.231 28 L HN 0.449 nan 8.230 nan 0.000 0.423 29 F N 3.063 122.858 119.950 -0.260 0.000 2.405 29 F HA 0.513 5.035 4.527 -0.009 0.000 0.355 29 F C 0.554 176.223 175.800 -0.219 0.000 1.121 29 F CA -0.330 57.489 58.000 -0.303 0.000 1.112 29 F CB 1.457 40.105 39.000 -0.587 0.000 1.126 29 F HN 0.384 nan 8.300 nan 0.000 0.481 30 T N 5.463 120.039 114.554 0.036 0.000 2.786 30 T HA 0.574 4.923 4.350 -0.001 0.000 0.283 30 T C -0.135 174.593 174.700 0.046 0.000 0.992 30 T CA -0.593 61.532 62.100 0.042 0.000 0.954 30 T CB 0.780 69.666 68.868 0.030 0.000 0.934 30 T HN 0.392 nan 8.240 nan 0.000 0.440 31 M N 3.023 122.655 119.600 0.053 0.000 2.383 31 M HA 0.621 5.100 4.480 -0.001 0.000 0.325 31 M C -0.272 176.022 176.300 -0.010 0.000 1.092 31 M CA -0.715 54.601 55.300 0.027 0.000 0.961 31 M CB 2.080 34.705 32.600 0.042 0.000 1.672 31 M HN 0.728 nan 8.290 nan 0.000 0.438 32 S N 0.878 116.532 115.700 -0.077 0.000 2.570 32 S HA 1.006 5.475 4.470 -0.001 0.000 0.270 32 S C -0.734 173.627 174.600 -0.399 0.000 1.149 32 S CA -0.772 57.302 58.200 -0.209 0.000 0.837 32 S CB 2.339 65.474 63.200 -0.108 0.000 1.124 32 S HN 1.029 nan 8.310 nan 0.000 0.465 33 G N -0.097 108.196 108.800 -0.845 0.000 2.608 33 G HA2 0.689 4.648 3.960 -0.001 0.000 0.291 33 G HA3 0.689 4.648 3.960 -0.001 0.000 0.291 33 G C -1.690 172.494 174.900 -1.193 0.000 1.425 33 G CA -0.655 43.725 45.100 -1.199 0.000 0.787 33 G HN 0.882 nan 8.290 nan 0.000 0.484 34 T N 0.464 114.662 114.554 -0.594 0.000 2.952 34 T HA 0.654 5.004 4.350 -0.001 0.000 0.305 34 T C 0.349 175.140 174.700 0.152 0.000 1.064 34 T CA -0.206 61.809 62.100 -0.142 0.000 1.008 34 T CB 1.562 70.383 68.868 -0.078 0.000 1.078 34 T HN 1.024 nan 8.240 nan 0.000 0.459 35 T N -0.477 114.232 114.554 0.257 0.000 2.810 35 T HA 0.317 4.667 4.350 -0.001 0.000 0.277 35 T C 0.769 175.543 174.700 0.124 0.000 0.973 35 T CA -0.535 61.703 62.100 0.230 0.000 0.949 35 T CB 0.566 69.553 68.868 0.199 0.000 1.075 35 T HN 0.327 nan 8.240 nan 0.000 0.537 36 D N 0.668 121.124 120.400 0.094 0.000 2.149 36 D HA -0.090 4.550 4.640 -0.001 0.000 0.198 36 D C 2.194 178.530 176.300 0.061 0.000 0.990 36 D CA 1.886 55.925 54.000 0.065 0.000 0.839 36 D CB -0.443 40.389 40.800 0.052 0.000 0.948 36 D HN 0.714 nan 8.370 nan 0.000 0.460 37 S N -1.313 114.430 115.700 0.072 0.000 2.593 37 S HA 0.313 4.782 4.470 -0.001 0.000 0.217 37 S C 1.571 176.214 174.600 0.071 0.000 0.966 37 S CA 0.500 58.741 58.200 0.068 0.000 0.914 37 S CB 0.443 63.688 63.200 0.075 0.000 0.776 37 S HN 0.307 nan 8.310 nan 0.000 0.523 38 G N 0.890 109.736 108.800 0.075 0.000 2.131 38 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.223 38 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.223 38 G C -0.125 174.823 174.900 0.080 0.000 0.990 38 G CA -0.036 45.102 45.100 0.063 0.000 0.671 38 G HN 0.524 nan 8.290 nan 0.000 0.521 39 L N 0.810 122.108 121.223 0.126 0.000 2.416 39 L HA 0.417 4.757 4.340 -0.001 0.000 0.272 39 L C 0.412 177.387 176.870 0.175 0.000 1.161 39 L CA -0.296 54.639 54.840 0.159 0.000 0.845 39 L CB 0.580 42.776 42.059 0.229 0.000 1.119 39 L HN 0.096 nan 8.230 nan 0.000 0.464 40 E N 3.219 123.510 120.200 0.151 0.000 2.214 40 E HA 0.548 4.898 4.350 -0.001 0.000 0.274 40 E C -0.896 175.801 176.600 0.161 0.000 0.977 40 E CA -0.363 56.096 56.400 0.098 0.000 0.827 40 E CB 2.262 32.036 29.700 0.124 0.000 1.130 40 E HN 0.352 nan 8.360 nan 0.000 0.394 41 F N -1.397 118.454 119.950 -0.165 0.000 2.643 41 F HA 0.889 5.418 4.527 0.003 0.000 0.314 41 F C -0.058 175.232 175.800 -0.851 0.000 1.096 41 F CA -0.851 56.832 58.000 -0.528 0.000 0.953 41 F CB 1.759 40.604 39.000 -0.257 0.000 1.345 41 F HN 0.498 nan 8.300 nan 0.000 0.468 42 G N -0.260 107.907 108.800 -1.055 0.000 2.430 42 G HA2 0.798 4.758 3.960 -0.001 0.000 0.300 42 G HA3 0.798 4.758 3.960 -0.001 0.000 0.300 42 G C -2.385 172.344 174.900 -0.286 0.000 1.330 42 G CA -0.405 44.315 45.100 -0.633 0.000 0.813 42 G HN 1.679 nan 8.290 nan 0.000 0.487 43 A N -0.817 122.024 122.820 0.034 0.000 2.594 43 A HA 0.984 5.304 4.320 -0.001 0.000 0.296 43 A C -0.386 177.319 177.584 0.201 0.000 1.061 43 A CA 0.344 52.479 52.037 0.163 0.000 0.689 43 A CB 1.370 20.459 19.000 0.150 0.000 1.280 43 A HN 2.369 nan 8.150 nan 0.000 0.406 44 S N -0.081 115.763 115.700 0.241 0.000 2.570 44 S HA 0.959 5.429 4.470 -0.001 0.000 0.270 44 S C -0.792 173.986 174.600 0.296 0.000 1.149 44 S CA -0.412 57.893 58.200 0.176 0.000 0.837 44 S CB 1.421 64.694 63.200 0.122 0.000 1.124 44 S HN 2.111 nan 8.310 nan 0.000 0.465 45 F N -1.669 118.371 119.950 0.151 0.000 2.770 45 F HA 0.725 5.256 4.527 0.006 0.000 0.313 45 F C -1.401 174.488 175.800 0.148 0.000 1.154 45 F CA -1.215 56.852 58.000 0.112 0.000 0.923 45 F CB 0.799 39.852 39.000 0.088 0.000 1.301 45 F HN 0.637 nan 8.300 nan 0.000 0.449 46 K N 0.700 121.229 120.400 0.216 0.000 2.106 46 K HA 0.722 5.042 4.320 -0.001 0.000 0.246 46 K C 0.635 177.368 176.600 0.222 0.000 0.987 46 K CA -0.374 55.955 56.287 0.071 0.000 0.904 46 K CB 1.816 34.346 32.500 0.051 0.000 1.071 46 K HN 0.805 nan 8.250 nan 0.000 0.453 47 A N 1.370 124.286 122.820 0.159 0.000 1.933 47 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 47 A C 1.826 179.577 177.584 0.278 0.000 1.175 47 A CA 1.502 53.746 52.037 0.345 0.000 0.628 47 A CB -0.902 18.213 19.000 0.193 0.000 0.814 47 A HN 0.911 nan 8.150 nan 0.000 0.444 48 H N -0.604 118.566 119.070 0.167 0.000 2.559 48 H HA 0.097 4.652 4.556 -0.001 0.000 0.273 48 H C 0.575 175.979 175.328 0.128 0.000 1.000 48 H CA 1.257 57.379 56.048 0.123 0.000 1.195 48 H CB -0.228 29.582 29.762 0.080 0.000 1.368 48 H HN 0.638 nan 8.280 nan 0.000 0.592 49 E N 1.088 121.151 120.200 -0.228 0.000 2.501 49 E HA 0.025 4.375 4.350 -0.001 0.000 0.201 49 E C 1.695 178.267 176.600 -0.047 0.000 1.016 49 E CA 0.370 56.674 56.400 -0.159 0.000 0.920 49 E CB 0.551 30.159 29.700 -0.154 0.000 1.023 49 E HN 0.532 nan 8.360 nan 0.000 0.474 50 S N 0.117 115.853 115.700 0.061 0.000 2.382 50 S HA -0.144 4.325 4.470 -0.001 0.000 0.228 50 S C 2.117 176.601 174.600 -0.194 0.000 1.027 50 S CA 0.687 58.843 58.200 -0.073 0.000 0.991 50 S CB -0.431 62.867 63.200 0.163 0.000 0.823 50 S HN 0.086 nan 8.310 nan 0.000 0.469 51 V N 2.424 122.285 119.914 -0.088 0.000 2.343 51 V HA -0.061 4.058 4.120 -0.001 0.000 0.247 51 V C 2.909 178.932 176.094 -0.119 0.000 1.051 51 V CA 1.915 64.162 62.300 -0.088 0.000 1.036 51 V CB -1.641 30.160 31.823 -0.036 0.000 0.654 51 V HN 0.657 nan 8.190 nan 0.000 0.451 52 G N -0.593 108.139 108.800 -0.113 0.000 2.408 52 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.217 52 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.217 52 G C 1.729 176.530 174.900 -0.165 0.000 1.150 52 G CA 0.898 45.934 45.100 -0.107 0.000 0.776 52 G HN 0.603 nan 8.290 nan 0.000 0.542 53 A N 0.446 123.090 122.820 -0.293 0.000 1.972 53 A HA 0.004 4.324 4.320 -0.001 0.000 0.219 53 A C 2.097 179.469 177.584 -0.352 0.000 1.169 53 A CA 1.754 53.540 52.037 -0.419 0.000 0.635 53 A CB -0.286 18.091 19.000 -1.038 0.000 0.810 53 A HN 0.351 nan 8.150 nan 0.000 0.446 54 E N 0.065 120.079 120.200 -0.310 0.000 2.409 54 E HA -0.119 4.231 4.350 -0.001 0.000 0.198 54 E C 1.488 178.013 176.600 -0.126 0.000 1.024 54 E CA 1.510 57.788 56.400 -0.202 0.000 0.861 54 E CB -0.015 29.581 29.700 -0.173 0.000 0.788 54 E HN 0.721 nan 8.360 nan 0.000 0.521 55 T N -4.968 109.521 114.554 -0.107 0.000 3.040 55 T HA 0.346 4.695 4.350 -0.001 0.000 0.266 55 T C 1.243 175.909 174.700 -0.057 0.000 1.005 55 T CA 0.703 62.761 62.100 -0.069 0.000 0.906 55 T CB 0.876 69.711 68.868 -0.055 0.000 1.082 55 T HN 0.136 nan 8.240 nan 0.000 0.531 56 G N 1.504 110.265 108.800 -0.065 0.000 2.195 56 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.224 56 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.224 56 G C 0.602 175.485 174.900 -0.029 0.000 0.990 56 G CA 0.522 45.599 45.100 -0.038 0.000 0.639 56 G HN 0.584 nan 8.290 nan 0.000 0.514 57 E N 0.059 120.235 120.200 -0.040 0.000 2.152 57 E HA 0.031 4.381 4.350 -0.001 0.000 0.192 57 E C 0.173 176.760 176.600 -0.022 0.000 0.983 57 E CA 1.036 57.420 56.400 -0.027 0.000 0.818 57 E CB 0.137 29.819 29.700 -0.031 0.000 0.758 57 E HN 0.481 nan 8.360 nan 0.000 0.467 58 D N -1.271 119.105 120.400 -0.040 0.000 2.490 58 D HA 0.437 5.076 4.640 -0.001 0.000 0.232 58 D C -0.139 176.161 176.300 0.000 0.000 1.053 58 D CA 0.576 54.563 54.000 -0.021 0.000 0.914 58 D CB 1.706 42.480 40.800 -0.045 0.000 1.431 58 D HN 0.293 nan 8.370 nan 0.000 0.483 59 G N 0.310 109.150 108.800 0.067 0.000 2.860 59 G HA2 0.064 4.024 3.960 -0.001 0.000 0.553 59 G HA3 0.064 4.024 3.960 -0.001 0.000 0.553 59 G C -0.295 174.677 174.900 0.119 0.000 1.439 59 G CA -0.128 45.063 45.100 0.152 0.000 0.879 59 G HN 0.764 nan 8.290 nan 0.000 0.545 60 T N -3.142 111.509 114.554 0.161 0.000 2.896 60 T HA 0.772 5.121 4.350 -0.001 0.000 0.297 60 T C -0.555 174.263 174.700 0.197 0.000 1.108 60 T CA -0.357 61.834 62.100 0.151 0.000 1.004 60 T CB 2.372 71.326 68.868 0.144 0.000 1.159 60 T HN 1.551 nan 8.240 nan 0.000 0.499 61 V N 2.500 122.522 119.914 0.180 0.000 2.680 61 V HA 0.850 4.970 4.120 -0.001 0.000 0.309 61 V C -0.846 175.394 176.094 0.243 0.000 1.052 61 V CA -0.902 61.494 62.300 0.160 0.000 0.908 61 V CB 1.224 33.099 31.823 0.085 0.000 1.001 61 V HN 1.016 nan 8.190 nan 0.000 0.431 62 F N 3.865 123.885 119.950 0.116 0.000 2.643 62 F HA 0.942 5.468 4.527 -0.003 0.000 0.314 62 F C -1.629 174.272 175.800 0.168 0.000 1.096 62 F CA -1.475 56.598 58.000 0.121 0.000 0.953 62 F CB 1.861 40.914 39.000 0.088 0.000 1.345 62 F HN 0.409 nan 8.300 nan 0.000 0.468 63 L N 2.734 124.201 121.223 0.407 0.000 2.438 63 L HA 0.807 5.147 4.340 -0.001 0.000 0.270 63 L C -1.100 176.045 176.870 0.457 0.000 0.972 63 L CA -0.196 54.859 54.840 0.358 0.000 0.831 63 L CB 2.076 44.322 42.059 0.310 0.000 1.273 63 L HN 1.011 nan 8.230 nan 0.000 0.405 64 S N 2.346 118.243 115.700 0.329 0.000 2.595 64 S HA 1.051 5.520 4.470 -0.001 0.000 0.281 64 S C -0.422 174.031 174.600 -0.245 0.000 1.117 64 S CA -0.110 58.079 58.200 -0.019 0.000 0.873 64 S CB 1.907 65.122 63.200 0.025 0.000 1.108 64 S HN 1.099 nan 8.310 nan 0.000 0.477 65 G N -0.189 108.159 108.800 -0.753 0.000 2.753 65 G HA2 0.646 4.606 3.960 -0.001 0.000 0.303 65 G HA3 0.646 4.606 3.960 -0.001 0.000 0.303 65 G C 0.517 175.149 174.900 -0.447 0.000 1.242 65 G CA -0.152 44.637 45.100 -0.518 0.000 0.810 65 G HN 1.210 nan 8.290 nan 0.000 0.515 66 A N -0.632 122.095 122.820 -0.154 0.000 2.015 66 A HA 0.182 4.502 4.320 -0.001 0.000 0.219 66 A C 2.023 179.697 177.584 0.150 0.000 1.163 66 A CA 2.177 54.228 52.037 0.024 0.000 0.646 66 A CB -0.858 18.214 19.000 0.120 0.000 0.806 66 A HN 1.156 nan 8.150 nan 0.000 0.448 67 F N -1.685 118.403 119.950 0.230 0.000 2.604 67 F HA 0.420 4.947 4.527 -0.000 0.000 0.298 67 F C 1.016 177.071 175.800 0.426 0.000 1.131 67 F CA 0.016 58.174 58.000 0.263 0.000 1.457 67 F CB -0.782 38.327 39.000 0.182 0.000 1.095 67 F HN 0.494 nan 8.300 nan 0.000 0.574 68 G N 0.573 109.384 108.800 0.019 0.000 2.342 68 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.220 68 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.220 68 G C -1.563 173.258 174.900 -0.133 0.000 1.243 68 G CA -0.550 44.621 45.100 0.117 0.000 1.083 68 G HN 0.501 nan 8.290 nan 0.000 0.500 69 K N -0.286 120.077 120.400 -0.062 0.000 2.427 69 K HA 0.725 5.044 4.320 -0.001 0.000 0.252 69 K C -1.031 175.698 176.600 0.216 0.000 0.931 69 K CA -0.910 55.402 56.287 0.042 0.000 0.793 69 K CB 1.399 33.834 32.500 -0.109 0.000 1.211 69 K HN 0.505 nan 8.250 nan 0.000 0.426 70 I N 3.021 123.814 120.570 0.371 0.000 2.362 70 I HA 0.284 4.454 4.170 -0.001 0.000 0.289 70 I C -0.481 175.801 176.117 0.275 0.000 0.994 70 I CA -0.539 60.973 61.300 0.352 0.000 1.158 70 I CB 1.834 40.054 38.000 0.367 0.000 1.315 70 I HN 0.627 nan 8.210 nan 0.000 0.451 71 E N 7.476 127.796 120.200 0.200 0.000 2.248 71 E HA 0.619 4.969 4.350 -0.001 0.000 0.267 71 E C -1.532 175.148 176.600 0.133 0.000 0.877 71 E CA -0.845 55.666 56.400 0.185 0.000 0.759 71 E CB 2.306 32.075 29.700 0.116 0.000 1.182 71 E HN 0.546 nan 8.360 nan 0.000 0.418 72 M N 4.115 123.789 119.600 0.123 0.000 2.393 72 M HA 0.620 5.100 4.480 -0.001 0.000 0.299 72 M C -0.415 175.927 176.300 0.071 0.000 1.103 72 M CA -0.040 55.309 55.300 0.081 0.000 0.910 72 M CB 1.800 34.441 32.600 0.069 0.000 1.659 72 M HN 0.780 nan 8.290 nan 0.000 0.445 73 G N 2.359 111.187 108.800 0.048 0.000 2.286 73 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.118 73 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.118 73 G C -1.632 173.285 174.900 0.028 0.000 1.267 73 G CA -0.407 44.714 45.100 0.036 0.000 1.171 73 G HN 0.620 nan 8.290 nan 0.000 0.465 74 D N 2.109 122.526 120.400 0.029 0.000 2.558 74 D HA 0.614 5.254 4.640 -0.001 0.000 0.221 74 D C 0.627 176.939 176.300 0.020 0.000 1.143 74 D CA 0.762 54.774 54.000 0.021 0.000 1.010 74 D CB -0.000 40.812 40.800 0.021 0.000 1.068 74 D HN 0.764 nan 8.370 nan 0.000 0.511 75 A N 2.950 125.777 122.820 0.012 0.000 2.282 75 A HA 0.617 4.937 4.320 -0.001 0.000 0.319 75 A C 0.189 177.757 177.584 -0.027 0.000 1.121 75 A CA -0.669 51.367 52.037 -0.002 0.000 0.836 75 A CB 0.681 19.685 19.000 0.007 0.000 1.146 75 A HN 0.528 nan 8.150 nan 0.000 0.494 76 L N 0.965 122.154 121.223 -0.057 0.000 2.453 76 L HA 0.427 4.767 4.340 -0.001 0.000 0.261 76 L C 1.300 178.107 176.870 -0.105 0.000 1.179 76 L CA -0.286 54.496 54.840 -0.097 0.000 0.813 76 L CB 0.391 42.362 42.059 -0.145 0.000 1.110 76 L HN 0.846 nan 8.230 nan 0.000 0.466 77 G N -0.299 108.418 108.800 -0.138 0.000 2.562 77 G HA2 0.391 4.350 3.960 -0.001 0.000 0.275 77 G HA3 0.391 4.350 3.960 -0.001 0.000 0.275 77 G C 0.826 175.619 174.900 -0.179 0.000 1.196 77 G CA 0.080 45.107 45.100 -0.121 0.000 0.908 77 G HN 0.838 nan 8.290 nan 0.000 0.524 78 A N 0.298 123.042 122.820 -0.127 0.000 1.892 78 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 78 A C 2.666 180.097 177.584 -0.254 0.000 1.188 78 A CA 2.629 54.579 52.037 -0.145 0.000 0.631 78 A CB -0.794 18.174 19.000 -0.053 0.000 0.822 78 A HN 0.589 nan 8.150 nan 0.000 0.447 79 S N -0.897 114.663 115.700 -0.233 0.000 2.355 79 S HA -0.162 4.307 4.470 -0.001 0.000 0.222 79 S C 1.947 176.175 174.600 -0.621 0.000 1.031 79 S CA 1.357 59.392 58.200 -0.274 0.000 0.993 79 S CB -0.309 62.958 63.200 0.111 0.000 0.859 79 S HN 0.747 nan 8.310 nan 0.000 0.453 80 E N 1.317 120.926 120.200 -0.985 0.000 2.110 80 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 80 E C 2.129 178.430 176.600 -0.498 0.000 0.988 80 E CA 0.892 56.654 56.400 -1.063 0.000 0.804 80 E CB -0.258 28.876 29.700 -0.943 0.000 0.745 80 E HN 0.471 nan 8.360 nan 0.000 0.458 81 A N 0.793 123.367 122.820 -0.409 0.000 1.940 81 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 81 A C 2.108 179.480 177.584 -0.353 0.000 1.176 81 A CA 1.344 53.197 52.037 -0.307 0.000 0.631 81 A CB -0.493 18.352 19.000 -0.257 0.000 0.814 81 A HN 0.319 nan 8.150 nan 0.000 0.446 82 L N -2.905 117.994 121.223 -0.540 0.000 2.249 82 L HA 0.084 4.424 4.340 -0.001 0.000 0.207 82 L C 1.712 178.239 176.870 -0.571 0.000 1.090 82 L CA 0.652 55.103 54.840 -0.649 0.000 0.802 82 L CB -0.215 41.261 42.059 -0.971 0.000 0.947 82 L HN 0.381 nan 8.230 nan 0.000 0.453 83 F N -0.253 119.675 119.950 -0.037 0.000 2.720 83 F HA 0.441 4.968 4.527 0.000 0.000 0.301 83 F C 1.677 177.508 175.800 0.052 0.000 1.103 83 F CA -0.053 57.972 58.000 0.041 0.000 1.291 83 F CB -0.767 38.317 39.000 0.139 0.000 1.086 83 F HN 0.085 nan 8.300 nan 0.000 0.592 84 G N 0.864 109.724 108.800 0.100 0.000 2.601 84 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.261 84 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.261 84 G C -0.644 174.365 174.900 0.182 0.000 1.289 84 G CA -0.025 45.127 45.100 0.087 0.000 0.920 84 G HN 0.194 nan 8.290 nan 0.000 0.571 85 D N -0.737 119.715 120.400 0.086 0.000 2.467 85 D HA 0.678 5.318 4.640 -0.001 0.000 0.245 85 D C 0.930 177.236 176.300 0.010 0.000 1.038 85 D CA -0.537 53.480 54.000 0.029 0.000 1.038 85 D CB 1.113 41.900 40.800 -0.021 0.000 1.278 85 D HN 0.434 nan 8.370 nan 0.000 0.564 86 L N 0.067 121.264 121.223 -0.044 0.000 2.469 86 L HA 0.208 4.547 4.340 -0.001 0.000 0.253 86 L C 0.285 177.168 176.870 0.021 0.000 1.143 86 L CA -0.840 54.009 54.840 0.014 0.000 0.804 86 L CB 0.124 42.171 42.059 -0.019 0.000 1.214 86 L HN 0.370 nan 8.230 nan 0.000 0.476 87 Y N 1.683 121.996 120.300 0.022 0.000 2.805 87 Y HA -0.120 4.429 4.550 -0.001 0.000 0.331 87 Y C 0.513 176.441 175.900 0.046 0.000 1.241 87 Y CA 0.136 58.269 58.100 0.054 0.000 1.546 87 Y CB 0.105 38.636 38.460 0.117 0.000 1.248 87 Y HN 0.429 nan 8.280 nan 0.000 0.559 88 E N 5.243 125.093 120.200 -0.584 0.000 2.223 88 E HA 0.404 4.754 4.350 -0.001 0.000 0.282 88 E C -1.399 174.894 176.600 -0.512 0.000 1.046 88 E CA -0.541 55.604 56.400 -0.425 0.000 0.857 88 E CB 0.621 30.135 29.700 -0.309 0.000 1.055 88 E HN 0.519 nan 8.360 nan 0.000 0.409 89 V N 4.127 123.953 119.914 -0.147 0.000 2.547 89 V HA 0.672 4.792 4.120 -0.001 0.000 0.299 89 V C 0.415 176.508 176.094 -0.002 0.000 1.040 89 V CA 0.298 62.597 62.300 -0.001 0.000 0.913 89 V CB 1.155 33.113 31.823 0.224 0.000 0.992 89 V HN 1.010 nan 8.190 nan 0.000 0.449 90 G N 3.405 112.223 108.800 0.030 0.000 2.716 90 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.686 90 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.686 90 G C -0.166 174.753 174.900 0.032 0.000 1.337 90 G CA 0.281 45.412 45.100 0.052 0.000 0.829 90 G HN 1.594 nan 8.290 nan 0.000 0.599 91 Y N -0.656 119.642 120.300 -0.003 0.000 2.352 91 Y HA 0.068 4.617 4.550 -0.001 0.000 0.292 91 Y C 2.563 178.442 175.900 -0.035 0.000 1.136 91 Y CA 2.186 60.266 58.100 -0.034 0.000 1.227 91 Y CB -0.299 38.137 38.460 -0.040 0.000 0.991 91 Y HN 0.966 nan 8.280 nan 0.000 0.545 92 T N -3.342 110.818 114.554 -0.657 0.000 3.086 92 T HA 0.117 4.467 4.350 -0.001 0.000 0.250 92 T C 0.033 174.584 174.700 -0.250 0.000 1.074 92 T CA 0.246 62.021 62.100 -0.541 0.000 0.988 92 T CB -0.492 68.009 68.868 -0.611 0.000 0.988 92 T HN 0.410 nan 8.240 nan 0.000 0.530 93 D N 0.789 121.086 120.400 -0.172 0.000 3.729 93 D HA -0.152 4.488 4.640 -0.001 0.000 0.242 93 D C -0.520 175.721 176.300 -0.099 0.000 1.091 93 D CA 0.090 54.021 54.000 -0.115 0.000 1.096 93 D CB -1.636 39.100 40.800 -0.106 0.000 0.901 93 D HN 0.560 nan 8.370 nan 0.000 0.416 94 L N 3.062 124.246 121.223 -0.065 0.000 2.382 94 L HA 0.134 4.473 4.340 -0.001 0.000 0.259 94 L C 1.248 178.107 176.870 -0.019 0.000 1.291 94 L CA -0.200 54.612 54.840 -0.046 0.000 1.176 94 L CB 0.184 42.235 42.059 -0.013 0.000 1.373 94 L HN 0.199 nan 8.230 nan 0.000 0.426 95 D N 0.382 120.753 120.400 -0.048 0.000 2.339 95 D HA -0.035 4.604 4.640 -0.001 0.000 0.217 95 D C 1.210 177.470 176.300 -0.066 0.000 1.050 95 D CA 0.296 54.269 54.000 -0.044 0.000 0.856 95 D CB 0.346 41.106 40.800 -0.066 0.000 0.922 95 D HN 0.486 nan 8.370 nan 0.000 0.518 96 D N 0.221 120.577 120.400 -0.074 0.000 2.182 96 D HA -0.115 4.525 4.640 -0.001 0.000 0.201 96 D C 1.506 177.741 176.300 -0.107 0.000 0.986 96 D CA 0.863 54.807 54.000 -0.095 0.000 0.847 96 D CB 0.253 40.995 40.800 -0.096 0.000 0.942 96 D HN -0.047 nan 8.370 nan 0.000 0.467 97 R N -0.753 119.692 120.500 -0.091 0.000 2.468 97 R HA 0.383 4.723 4.340 -0.001 0.000 0.280 97 R C 0.980 177.191 176.300 -0.148 0.000 0.963 97 R CA 0.438 56.472 56.100 -0.110 0.000 1.083 97 R CB 1.121 31.364 30.300 -0.095 0.000 1.200 97 R HN 0.302 nan 8.270 nan 0.000 0.541 98 G N -0.729 107.970 108.800 -0.169 0.000 3.709 98 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.196 98 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.196 98 G C 0.428 175.320 174.900 -0.015 0.000 1.177 98 G CA 0.016 44.913 45.100 -0.338 0.000 0.906 98 G HN 0.608 nan 8.290 nan 0.000 0.416 99 G N 0.686 109.590 108.800 0.172 0.000 2.796 99 G HA2 0.104 4.064 3.960 -0.001 0.000 0.571 99 G HA3 0.104 4.064 3.960 -0.001 0.000 0.571 99 G C 0.525 175.358 174.900 -0.111 0.000 1.370 99 G CA 0.590 45.741 45.100 0.085 0.000 0.856 99 G HN 1.672 nan 8.290 nan 0.000 0.538 100 N N 0.028 118.483 118.700 -0.409 0.000 2.422 100 N HA 0.036 4.776 4.740 -0.001 0.000 0.181 100 N C -0.042 175.224 175.510 -0.407 0.000 1.080 100 N CA 1.008 53.546 53.050 -0.854 0.000 0.893 100 N CB 0.038 38.137 38.487 -0.647 0.000 0.973 100 N HN 0.566 nan 8.380 nan 0.000 0.456 101 D N 1.524 121.800 120.400 -0.205 0.000 2.424 101 D HA 0.198 4.838 4.640 -0.001 0.000 0.244 101 D C 0.402 176.607 176.300 -0.157 0.000 1.134 101 D CA -0.035 53.889 54.000 -0.126 0.000 0.881 101 D CB 1.336 42.096 40.800 -0.066 0.000 1.191 101 D HN 0.153 nan 8.370 nan 0.000 0.445 102 I N 3.525 123.949 120.570 -0.242 0.000 2.575 102 I HA 0.114 4.284 4.170 -0.001 0.000 0.285 102 I C -1.671 174.111 176.117 -0.558 0.000 1.085 102 I CA -1.722 59.232 61.300 -0.577 0.000 1.403 102 I CB 0.982 38.436 38.000 -0.910 0.000 1.409 102 I HN 0.188 nan 8.210 nan 0.000 0.557 103 P HA 0.107 nan 4.420 nan 0.000 0.231 103 P C -1.128 176.035 177.300 -0.229 0.000 1.811 103 P CA -0.125 62.846 63.100 -0.215 0.000 1.051 103 P CB -0.450 31.224 31.700 -0.044 0.000 1.951 104 Y N 0.908 121.188 120.300 -0.033 0.000 2.397 104 Y HA 0.018 4.568 4.550 -0.000 0.000 0.335 104 Y C 1.889 177.801 175.900 0.020 0.000 1.213 104 Y CA -0.300 57.795 58.100 -0.008 0.000 1.391 104 Y CB 0.671 39.119 38.460 -0.020 0.000 1.293 104 Y HN 0.073 nan 8.280 nan 0.000 0.557 105 L N 1.486 122.814 121.223 0.176 0.000 2.131 105 L HA 0.020 4.360 4.340 -0.001 0.000 0.206 105 L C 1.008 177.915 176.870 0.062 0.000 1.087 105 L CA 1.459 56.355 54.840 0.094 0.000 0.767 105 L CB -0.364 41.716 42.059 0.034 0.000 0.917 105 L HN 0.826 nan 8.230 nan 0.000 0.441 106 T N -3.640 110.949 114.554 0.058 0.000 2.910 106 T HA 0.714 5.064 4.350 -0.001 0.000 0.287 106 T C 0.407 175.114 174.700 0.011 0.000 1.050 106 T CA -0.301 61.808 62.100 0.015 0.000 1.011 106 T CB 1.248 70.105 68.868 -0.019 0.000 1.195 106 T HN 0.730 nan 8.240 nan 0.000 0.540 107 G N 0.851 109.648 108.800 -0.005 0.000 2.804 107 G HA2 0.026 3.985 3.960 -0.001 0.000 0.230 107 G HA3 0.026 3.985 3.960 -0.001 0.000 0.230 107 G C -0.101 174.797 174.900 -0.003 0.000 1.386 107 G CA 0.732 45.822 45.100 -0.017 0.000 0.875 107 G HN 1.832 nan 8.290 nan 0.000 0.557 108 D N 0.254 120.646 120.400 -0.013 0.000 2.697 108 D HA -0.148 4.491 4.640 -0.001 0.000 0.235 108 D C 0.845 177.152 176.300 0.013 0.000 1.167 108 D CA 2.501 56.499 54.000 -0.002 0.000 0.656 108 D CB -1.261 39.539 40.800 0.000 0.000 1.025 108 D HN 1.429 nan 8.370 nan 0.000 0.419 109 E N -2.793 117.414 120.200 0.011 0.000 3.413 109 E HA -0.370 3.980 4.350 -0.001 0.000 0.300 109 E C 1.151 177.764 176.600 0.022 0.000 0.891 109 E CA 0.967 57.376 56.400 0.015 0.000 1.050 109 E CB -0.807 28.901 29.700 0.015 0.000 1.534 109 E HN 0.408 nan 8.360 nan 0.000 0.436 110 R N 1.104 121.621 120.500 0.028 0.000 2.070 110 R HA -0.005 4.334 4.340 -0.001 0.000 0.233 110 R C 1.847 178.164 176.300 0.029 0.000 1.137 110 R CA 2.168 58.293 56.100 0.041 0.000 0.945 110 R CB -0.031 30.291 30.300 0.038 0.000 0.845 110 R HN 0.422 nan 8.270 nan 0.000 0.430 111 L N -0.420 120.812 121.223 0.014 0.000 2.858 111 L HA 0.284 4.624 4.340 -0.001 0.000 0.251 111 L C -0.134 176.740 176.870 0.006 0.000 1.149 111 L CA -0.253 54.592 54.840 0.009 0.000 0.955 111 L CB 0.705 42.764 42.059 0.001 0.000 1.289 111 L HN 0.025 nan 8.230 nan 0.000 0.542 112 T N 1.499 116.058 114.554 0.007 0.000 2.916 112 T HA 0.499 4.848 4.350 -0.001 0.000 0.303 112 T C 0.215 174.916 174.700 0.003 0.000 1.025 112 T CA 0.197 62.300 62.100 0.004 0.000 1.142 112 T CB 1.500 70.371 68.868 0.006 0.000 0.947 112 T HN 0.341 nan 8.240 nan 0.000 0.544 113 A N 2.093 124.912 122.820 -0.002 0.000 2.493 113 A HA 0.614 4.933 4.320 -0.001 0.000 0.300 113 A C -0.600 176.978 177.584 -0.010 0.000 1.152 113 A CA -0.966 51.068 52.037 -0.004 0.000 0.643 113 A CB 0.663 19.662 19.000 -0.002 0.000 1.316 113 A HN 0.772 nan 8.150 nan 0.000 0.469 114 E N 0.539 120.731 120.200 -0.012 0.000 2.529 114 E HA 0.167 4.517 4.350 -0.001 0.000 0.259 114 E C -0.611 175.979 176.600 -0.018 0.000 0.966 114 E CA 0.901 57.290 56.400 -0.018 0.000 0.937 114 E CB -0.031 29.659 29.700 -0.017 0.000 0.923 114 E HN 0.465 nan 8.360 nan 0.000 0.468 115 D N 2.621 123.008 120.400 -0.022 0.000 2.983 115 D HA -0.255 4.385 4.640 -0.001 0.000 0.225 115 D C -0.833 175.458 176.300 -0.014 0.000 1.174 115 D CA 1.333 55.321 54.000 -0.020 0.000 0.831 115 D CB -1.244 39.545 40.800 -0.018 0.000 1.104 115 D HN 0.517 nan 8.370 nan 0.000 0.421 116 N N -0.020 118.672 118.700 -0.012 0.000 2.725 116 N HA 0.216 4.956 4.740 -0.001 0.000 0.248 116 N C -2.801 172.707 175.510 -0.004 0.000 1.402 116 N CA -1.189 51.856 53.050 -0.007 0.000 0.766 116 N CB 1.532 40.016 38.487 -0.005 0.000 1.223 116 N HN -0.139 nan 8.380 nan 0.000 0.515 117 P HA 0.160 nan 4.420 nan 0.000 0.274 117 P C -0.289 177.017 177.300 0.010 0.000 1.237 117 P CA -0.358 62.745 63.100 0.005 0.000 0.793 117 P CB 1.341 33.045 31.700 0.008 0.000 0.977 118 V N -0.434 119.488 119.914 0.014 0.000 3.177 118 V HA 0.651 4.771 4.120 -0.001 0.000 0.319 118 V C -0.352 175.758 176.094 0.028 0.000 1.125 118 V CA -1.152 61.158 62.300 0.016 0.000 1.029 118 V CB 1.348 33.177 31.823 0.009 0.000 1.119 118 V HN 0.389 nan 8.190 nan 0.000 0.452 119 L N 1.903 123.146 121.223 0.033 0.000 2.346 119 L HA 0.836 5.176 4.340 -0.001 0.000 0.276 119 L C -0.971 175.935 176.870 0.061 0.000 1.006 119 L CA -0.526 54.347 54.840 0.054 0.000 0.817 119 L CB 1.503 43.595 42.059 0.055 0.000 1.272 119 L HN 0.867 nan 8.230 nan 0.000 0.421 120 L N 5.150 126.420 121.223 0.079 0.000 2.409 120 L HA 0.512 4.851 4.340 -0.001 0.000 0.272 120 L C -1.911 175.037 176.870 0.130 0.000 0.980 120 L CA -0.347 54.533 54.840 0.067 0.000 0.826 120 L CB 1.622 43.685 42.059 0.005 0.000 1.268 120 L HN 0.611 nan 8.230 nan 0.000 0.407 121 Y N 3.870 124.188 120.300 0.029 0.000 2.352 121 Y HA 0.793 5.343 4.550 -0.000 0.000 0.339 121 Y C -0.533 175.393 175.900 0.044 0.000 0.992 121 Y CA -0.191 57.947 58.100 0.064 0.000 1.100 121 Y CB 1.659 40.165 38.460 0.076 0.000 1.192 121 Y HN 0.807 nan 8.280 nan 0.000 0.458 122 T N 3.012 117.127 114.554 -0.732 0.000 2.906 122 T HA 0.573 4.923 4.350 -0.001 0.000 0.295 122 T C -1.830 172.488 174.700 -0.635 0.000 1.075 122 T CA -0.846 60.907 62.100 -0.578 0.000 1.005 122 T CB 2.104 70.777 68.868 -0.324 0.000 1.136 122 T HN 0.680 nan 8.240 nan 0.000 0.498 123 Y N 0.063 120.073 120.300 -0.484 0.000 2.480 123 Y HA 0.586 5.136 4.550 -0.000 0.000 0.329 123 Y C -1.464 174.343 175.900 -0.155 0.000 1.127 123 Y CA -0.426 57.516 58.100 -0.264 0.000 1.037 123 Y CB 2.012 40.409 38.460 -0.105 0.000 1.320 123 Y HN 0.986 nan 8.280 nan 0.000 0.446 124 S N 3.170 118.396 115.700 -0.789 0.000 2.570 124 S HA 0.963 5.432 4.470 -0.001 0.000 0.286 124 S C -1.444 172.763 174.600 -0.655 0.000 1.099 124 S CA -0.462 57.421 58.200 -0.527 0.000 0.913 124 S CB 1.863 64.878 63.200 -0.309 0.000 1.085 124 S HN 1.015 nan 8.310 nan 0.000 0.480 125 A N 1.210 123.912 122.820 -0.197 0.000 2.497 125 A HA 0.774 5.094 4.320 -0.001 0.000 0.280 125 A C 0.577 178.216 177.584 0.093 0.000 1.065 125 A CA 0.003 52.013 52.037 -0.046 0.000 0.781 125 A CB 0.211 19.300 19.000 0.148 0.000 1.289 125 A HN 1.815 nan 8.150 nan 0.000 0.415 126 G N 1.791 110.616 108.800 0.042 0.000 2.574 126 G HA2 0.035 3.995 3.960 -0.001 0.000 0.301 126 G HA3 0.035 3.995 3.960 -0.001 0.000 0.301 126 G C 1.363 176.314 174.900 0.086 0.000 1.166 126 G CA 1.238 46.382 45.100 0.073 0.000 0.971 126 G HN 2.250 nan 8.290 nan 0.000 0.542 127 A N -0.441 122.476 122.820 0.162 0.000 2.218 127 A HA 0.653 4.973 4.320 -0.001 0.000 0.209 127 A C 0.655 178.395 177.584 0.259 0.000 1.168 127 A CA 1.431 53.542 52.037 0.123 0.000 0.804 127 A CB -0.072 18.988 19.000 0.101 0.000 0.834 127 A HN 1.510 nan 8.150 nan 0.000 0.482 128 F N -0.033 120.011 119.950 0.155 0.000 2.522 128 F HA 0.682 5.208 4.527 -0.000 0.000 0.324 128 F C -0.478 175.390 175.800 0.113 0.000 1.077 128 F CA -0.725 57.407 58.000 0.222 0.000 0.944 128 F CB 1.910 41.077 39.000 0.279 0.000 1.175 128 F HN -0.142 nan 8.300 nan 0.000 0.468 129 S N 3.675 118.989 115.700 -0.643 0.000 2.541 129 S HA 0.743 5.213 4.470 -0.001 0.000 0.280 129 S C -1.205 172.981 174.600 -0.689 0.000 1.112 129 S CA -0.702 57.170 58.200 -0.547 0.000 0.925 129 S CB 1.771 64.798 63.200 -0.288 0.000 1.067 129 S HN 0.763 nan 8.310 nan 0.000 0.479 130 V N -0.532 119.144 119.914 -0.396 0.000 2.823 130 V HA 1.077 5.196 4.120 -0.001 0.000 0.312 130 V C -0.432 175.603 176.094 -0.099 0.000 1.072 130 V CA -0.998 61.188 62.300 -0.190 0.000 0.937 130 V CB 1.243 33.073 31.823 0.012 0.000 1.013 130 V HN 1.100 nan 8.190 nan 0.000 0.430 131 A N 2.151 124.937 122.820 -0.056 0.000 2.475 131 A HA 1.078 5.398 4.320 -0.001 0.000 0.301 131 A C -0.381 177.244 177.584 0.069 0.000 1.059 131 A CA -0.283 51.725 52.037 -0.047 0.000 0.710 131 A CB 1.902 20.812 19.000 -0.150 0.000 1.288 131 A HN 2.538 nan 8.150 nan 0.000 0.408 132 A N 0.779 123.685 122.820 0.143 0.000 2.488 132 A HA 0.883 5.203 4.320 -0.001 0.000 0.298 132 A C -0.381 177.273 177.584 0.116 0.000 1.044 132 A CA 0.160 52.285 52.037 0.147 0.000 0.693 132 A CB 1.325 20.445 19.000 0.199 0.000 1.272 132 A HN 2.219 nan 8.150 nan 0.000 0.402 133 S N 0.977 116.717 115.700 0.067 0.000 2.588 133 S HA 0.910 5.379 4.470 -0.001 0.000 0.275 133 S C -0.527 174.093 174.600 0.034 0.000 1.130 133 S CA -0.354 57.873 58.200 0.045 0.000 0.855 133 S CB 1.627 64.832 63.200 0.008 0.000 1.116 133 S HN 1.974 nan 8.310 nan 0.000 0.472 134 M N -0.285 119.331 119.600 0.027 0.000 2.643 134 M HA 0.659 5.139 4.480 -0.001 0.000 0.276 134 M C -1.114 175.193 176.300 0.013 0.000 1.200 134 M CA -0.727 54.584 55.300 0.018 0.000 0.863 134 M CB 1.631 34.243 32.600 0.021 0.000 1.711 134 M HN 0.786 nan 8.290 nan 0.000 0.492 135 S N -0.774 114.930 115.700 0.006 0.000 2.745 135 S HA 0.573 5.043 4.470 -0.001 0.000 0.292 135 S C 0.004 174.606 174.600 0.003 0.000 1.133 135 S CA 0.074 58.276 58.200 0.004 0.000 0.998 135 S CB 1.305 64.505 63.200 -0.001 0.000 1.087 135 S HN 0.847 nan 8.310 nan 0.000 0.551 136 D N -1.630 118.771 120.400 0.002 0.000 2.339 136 D HA 0.249 4.889 4.640 -0.001 0.000 0.217 136 D C 1.359 177.658 176.300 -0.002 0.000 1.050 136 D CA 0.469 54.470 54.000 0.000 0.000 0.856 136 D CB -0.589 40.211 40.800 -0.000 0.000 0.922 136 D HN 1.144 nan 8.370 nan 0.000 0.518 137 G N -0.196 108.602 108.800 -0.003 0.000 2.179 137 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.260 137 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.260 137 G C 0.003 174.901 174.900 -0.004 0.000 0.977 137 G CA 0.240 45.337 45.100 -0.004 0.000 0.641 137 G HN 0.362 nan 8.290 nan 0.000 0.533 138 K N 0.360 120.757 120.400 -0.004 0.000 2.378 138 K HA 0.615 4.935 4.320 -0.001 0.000 0.252 138 K C 0.194 176.792 176.600 -0.004 0.000 0.931 138 K CA -0.851 55.433 56.287 -0.004 0.000 0.794 138 K CB 2.570 35.067 32.500 -0.005 0.000 1.181 138 K HN 0.120 nan 8.250 nan 0.000 0.425 139 V N 2.478 122.389 119.914 -0.004 0.000 2.599 139 V HA 0.127 4.246 4.120 -0.001 0.000 0.300 139 V C 1.531 177.622 176.094 -0.005 0.000 1.034 139 V CA 1.426 63.724 62.300 -0.004 0.000 1.115 139 V CB -0.088 31.733 31.823 -0.003 0.000 0.934 139 V HN 1.032 nan 8.190 nan 0.000 0.485 140 G N 5.199 113.995 108.800 -0.006 0.000 2.614 140 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.303 140 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.303 140 G C 0.331 175.226 174.900 -0.008 0.000 1.270 140 G CA 0.711 45.806 45.100 -0.008 0.000 0.988 140 G HN 0.779 nan 8.290 nan 0.000 0.551 141 E N 1.161 121.355 120.200 -0.010 0.000 2.499 141 E HA 0.357 4.707 4.350 -0.001 0.000 0.207 141 E C 1.033 177.628 176.600 -0.009 0.000 1.034 141 E CA 0.461 56.855 56.400 -0.010 0.000 1.098 141 E CB 0.330 30.023 29.700 -0.012 0.000 1.148 141 E HN 0.698 nan 8.360 nan 0.000 0.447 142 T N -3.540 111.010 114.554 -0.008 0.000 2.880 142 T HA 0.266 4.616 4.350 -0.001 0.000 0.279 142 T C 1.041 175.737 174.700 -0.006 0.000 0.990 142 T CA -0.648 61.448 62.100 -0.007 0.000 0.938 142 T CB 1.622 70.486 68.868 -0.006 0.000 1.206 142 T HN -0.186 nan 8.240 nan 0.000 0.573 143 S N -0.379 115.317 115.700 -0.006 0.000 2.577 143 S HA 0.184 4.654 4.470 -0.001 0.000 0.219 143 S C 0.489 175.086 174.600 -0.004 0.000 0.962 143 S CA -0.368 57.829 58.200 -0.005 0.000 0.921 143 S CB -0.375 62.822 63.200 -0.005 0.000 0.789 143 S HN 0.728 nan 8.310 nan 0.000 0.497 144 E N 2.468 122.666 120.200 -0.004 0.000 2.344 144 E HA 0.004 4.354 4.350 -0.001 0.000 0.270 144 E C -0.877 175.721 176.600 -0.003 0.000 1.021 144 E CA -0.348 56.050 56.400 -0.003 0.000 0.887 144 E CB 0.427 30.126 29.700 -0.003 0.000 0.997 144 E HN 0.154 nan 8.360 nan 0.000 0.429 145 D N 3.551 123.949 120.400 -0.003 0.000 2.455 145 D HA 0.046 4.686 4.640 -0.001 0.000 0.241 145 D C -0.410 175.888 176.300 -0.003 0.000 1.138 145 D CA 0.597 54.595 54.000 -0.003 0.000 0.877 145 D CB 0.925 41.723 40.800 -0.003 0.000 1.187 145 D HN 0.395 nan 8.370 nan 0.000 0.451 146 D N -0.604 119.794 120.400 -0.004 0.000 2.450 146 D HA 0.529 5.168 4.640 -0.001 0.000 0.238 146 D C -0.777 175.517 176.300 -0.009 0.000 1.020 146 D CA -0.699 53.298 54.000 -0.005 0.000 1.010 146 D CB 1.718 42.515 40.800 -0.005 0.000 1.342 146 D HN 0.293 nan 8.370 nan 0.000 0.530 147 A N 0.932 123.744 122.820 -0.013 0.000 2.466 147 A HA 0.323 4.643 4.320 -0.001 0.000 0.238 147 A C -0.022 177.550 177.584 -0.020 0.000 1.074 147 A CA 0.184 52.208 52.037 -0.022 0.000 0.774 147 A CB 0.187 19.165 19.000 -0.036 0.000 1.015 147 A HN 0.487 nan 8.150 nan 0.000 0.498 148 Q N 0.381 120.169 119.800 -0.021 0.000 2.337 148 Q HA 0.439 4.778 4.340 -0.001 0.000 0.270 148 Q C -0.705 175.282 176.000 -0.021 0.000 1.043 148 Q CA -0.515 55.279 55.803 -0.015 0.000 0.794 148 Q CB 1.257 29.990 28.738 -0.007 0.000 1.281 148 Q HN 0.857 nan 8.270 nan 0.000 0.446 149 E N 3.676 123.864 120.200 -0.020 0.000 2.222 149 E HA 0.720 5.069 4.350 -0.001 0.000 0.267 149 E C -0.964 175.628 176.600 -0.013 0.000 0.963 149 E CA -0.831 55.553 56.400 -0.027 0.000 0.837 149 E CB 2.043 31.725 29.700 -0.030 0.000 1.183 149 E HN 0.514 nan 8.360 nan 0.000 0.403 150 M N 0.514 120.103 119.600 -0.018 0.000 2.534 150 M HA 0.650 5.130 4.480 -0.001 0.000 0.280 150 M C -1.699 174.596 176.300 -0.009 0.000 1.217 150 M CA -0.434 54.868 55.300 0.004 0.000 0.893 150 M CB 2.793 35.412 32.600 0.031 0.000 1.730 150 M HN 0.814 nan 8.290 nan 0.000 0.483 151 A N 1.180 124.012 122.820 0.020 0.000 2.612 151 A HA 0.930 5.250 4.320 -0.001 0.000 0.293 151 A C -2.110 175.523 177.584 0.082 0.000 1.075 151 A CA -0.784 51.269 52.037 0.026 0.000 0.680 151 A CB 1.954 20.949 19.000 -0.008 0.000 1.279 151 A HN 0.796 nan 8.150 nan 0.000 0.411 152 V N -0.066 119.928 119.914 0.134 0.000 2.888 152 V HA 0.931 5.051 4.120 -0.001 0.000 0.309 152 V C -0.545 175.640 176.094 0.151 0.000 1.114 152 V CA 0.356 62.742 62.300 0.143 0.000 0.940 152 V CB 1.759 33.688 31.823 0.177 0.000 1.021 152 V HN 2.427 nan 8.190 nan 0.000 0.426 153 A N 4.421 127.303 122.820 0.103 0.000 2.594 153 A HA 1.055 5.375 4.320 -0.001 0.000 0.295 153 A C -0.836 176.794 177.584 0.077 0.000 1.071 153 A CA -0.115 51.995 52.037 0.121 0.000 0.685 153 A CB 1.939 20.939 19.000 -0.000 0.000 1.285 153 A HN 2.263 nan 8.150 nan 0.000 0.405 154 A N -0.066 122.849 122.820 0.159 0.000 2.515 154 A HA 1.015 5.335 4.320 -0.001 0.000 0.298 154 A C -0.376 177.323 177.584 0.191 0.000 1.059 154 A CA 0.030 52.113 52.037 0.077 0.000 0.698 154 A CB 1.469 20.576 19.000 0.177 0.000 1.289 154 A HN 2.623 nan 8.150 nan 0.000 0.404 155 A N 0.250 123.118 122.820 0.081 0.000 2.556 155 A HA 0.808 5.128 4.320 -0.001 0.000 0.294 155 A C -1.849 175.920 177.584 0.309 0.000 1.091 155 A CA -0.440 51.757 52.037 0.267 0.000 0.704 155 A CB 1.353 20.504 19.000 0.251 0.000 1.300 155 A HN 1.835 nan 8.150 nan 0.000 0.406 156 Y N 0.485 120.942 120.300 0.262 0.000 2.396 156 Y HA 0.580 5.130 4.550 -0.000 0.000 0.332 156 Y C -0.517 175.586 175.900 0.338 0.000 1.034 156 Y CA -0.271 58.023 58.100 0.323 0.000 1.057 156 Y CB 2.076 40.757 38.460 0.369 0.000 1.220 156 Y HN 0.645 nan 8.280 nan 0.000 0.440 157 T N 7.567 121.932 114.554 -0.315 0.000 2.795 157 T HA 0.530 4.880 4.350 -0.001 0.000 0.282 157 T C -1.255 173.213 174.700 -0.386 0.000 0.980 157 T CA -0.267 61.674 62.100 -0.264 0.000 1.012 157 T CB 0.024 68.791 68.868 -0.167 0.000 0.936 157 T HN 0.427 nan 8.240 nan 0.000 0.457 158 F N 0.315 120.121 119.950 -0.241 0.000 2.902 158 F HA 0.698 5.224 4.527 -0.000 0.000 0.368 158 F C 0.594 176.461 175.800 0.111 0.000 1.202 158 F CA -0.847 57.105 58.000 -0.080 0.000 1.109 158 F CB 0.292 39.333 39.000 0.069 0.000 1.418 158 F HN 0.895 nan 8.300 nan 0.000 0.527 159 G N 3.943 112.769 108.800 0.043 0.000 2.543 159 G HA2 -0.423 3.537 3.960 -0.001 0.000 0.286 159 G HA3 -0.423 3.537 3.960 -0.001 0.000 0.286 159 G C 0.518 175.313 174.900 -0.175 0.000 1.153 159 G CA 0.674 45.779 45.100 0.008 0.000 0.968 159 G HN 0.707 nan 8.290 nan 0.000 0.544 160 N N 0.382 118.890 118.700 -0.320 0.000 2.494 160 N HA 0.220 4.959 4.740 -0.001 0.000 0.182 160 N C 0.231 175.180 175.510 -0.934 0.000 1.076 160 N CA 0.996 53.665 53.050 -0.634 0.000 0.908 160 N CB 0.009 38.037 38.487 -0.766 0.000 0.967 160 N HN 0.520 nan 8.380 nan 0.000 0.449 161 Y N -0.297 119.714 120.300 -0.482 0.000 2.360 161 Y HA 0.508 5.058 4.550 0.000 0.000 0.337 161 Y C 0.221 175.781 175.900 -0.568 0.000 1.039 161 Y CA -0.893 56.820 58.100 -0.645 0.000 1.109 161 Y CB 1.506 39.238 38.460 -1.213 0.000 1.201 161 Y HN -0.275 nan 8.280 nan 0.000 0.458 162 T N 3.724 118.190 114.554 -0.146 0.000 2.824 162 T HA 0.604 4.954 4.350 -0.001 0.000 0.282 162 T C -0.716 174.063 174.700 0.132 0.000 0.993 162 T CA -0.768 61.334 62.100 0.002 0.000 0.967 162 T CB 1.008 69.898 68.868 0.036 0.000 0.960 162 T HN 0.544 nan 8.240 nan 0.000 0.441 163 V N 0.314 120.399 119.914 0.285 0.000 2.960 163 V HA 1.116 5.235 4.120 -0.001 0.000 0.315 163 V C -0.004 176.256 176.094 0.276 0.000 1.087 163 V CA -0.612 61.849 62.300 0.267 0.000 0.982 163 V CB 1.630 33.671 31.823 0.363 0.000 1.039 163 V HN 1.114 nan 8.190 nan 0.000 0.437 164 G N 1.805 110.684 108.800 0.131 0.000 2.608 164 G HA2 0.761 4.721 3.960 -0.001 0.000 0.291 164 G HA3 0.761 4.721 3.960 -0.001 0.000 0.291 164 G C -1.643 173.305 174.900 0.081 0.000 1.425 164 G CA -0.268 44.977 45.100 0.241 0.000 0.787 164 G HN 1.882 nan 8.290 nan 0.000 0.484 165 L N -2.379 119.032 121.223 0.314 0.000 2.465 165 L HA 1.036 5.376 4.340 -0.001 0.000 0.257 165 L C -0.100 177.020 176.870 0.417 0.000 0.988 165 L CA -0.721 54.280 54.840 0.267 0.000 0.827 165 L CB 2.017 44.200 42.059 0.206 0.000 1.397 165 L HN 1.219 nan 8.230 nan 0.000 0.410 166 G N 0.016 109.052 108.800 0.393 0.000 2.660 166 G HA2 0.619 4.579 3.960 -0.001 0.000 0.294 166 G HA3 0.619 4.579 3.960 -0.001 0.000 0.294 166 G C -2.624 172.491 174.900 0.357 0.000 1.369 166 G CA -0.623 44.706 45.100 0.382 0.000 0.912 166 G HN 0.844 nan 8.290 nan 0.000 0.479 167 Y N 0.394 120.792 120.300 0.163 0.000 2.396 167 Y HA 0.599 5.148 4.550 -0.001 0.000 0.332 167 Y C -0.713 175.254 175.900 0.112 0.000 1.034 167 Y CA -0.846 57.332 58.100 0.130 0.000 1.057 167 Y CB 1.840 40.366 38.460 0.109 0.000 1.220 167 Y HN 0.574 nan 8.280 nan 0.000 0.440 168 E N 5.556 125.365 120.200 -0.650 0.000 2.266 168 E HA 0.529 4.878 4.350 -0.001 0.000 0.268 168 E C -1.594 174.656 176.600 -0.584 0.000 0.879 168 E CA -1.288 54.848 56.400 -0.441 0.000 0.762 168 E CB 2.795 32.408 29.700 -0.146 0.000 1.199 168 E HN 0.600 nan 8.360 nan 0.000 0.422 169 K N 1.206 121.411 120.400 -0.324 0.000 2.532 169 K HA 0.617 4.937 4.320 -0.001 0.000 0.265 169 K C -1.295 175.242 176.600 -0.104 0.000 0.948 169 K CA -0.772 55.396 56.287 -0.199 0.000 0.842 169 K CB 1.514 33.939 32.500 -0.126 0.000 1.392 169 K HN 0.382 nan 8.250 nan 0.000 0.436 170 I N 2.025 122.537 120.570 -0.096 0.000 2.418 170 I HA 0.225 4.394 4.170 -0.001 0.000 0.287 170 I C -1.106 174.972 176.117 -0.065 0.000 1.008 170 I CA -0.961 60.286 61.300 -0.089 0.000 1.104 170 I CB 1.880 39.793 38.000 -0.144 0.000 1.264 170 I HN 0.566 nan 8.210 nan 0.000 0.438 171 D N 4.748 125.124 120.400 -0.039 0.000 2.280 171 D HA 0.139 4.779 4.640 -0.001 0.000 0.243 171 D C 0.044 176.326 176.300 -0.030 0.000 1.129 171 D CA 0.061 54.047 54.000 -0.024 0.000 0.848 171 D CB 1.883 42.680 40.800 -0.006 0.000 1.107 171 D HN 0.325 nan 8.370 nan 0.000 0.471 172 S N 2.581 118.263 115.700 -0.030 0.000 2.564 172 S HA 0.178 4.648 4.470 -0.001 0.000 0.278 172 S C -1.180 173.411 174.600 -0.015 0.000 1.333 172 S CA -1.199 56.984 58.200 -0.028 0.000 1.048 172 S CB 0.906 64.091 63.200 -0.026 0.000 0.900 172 S HN 0.271 nan 8.310 nan 0.000 0.505 173 P HA 0.106 nan 4.420 nan 0.000 0.225 173 P C -0.318 176.979 177.300 -0.004 0.000 1.156 173 P CA 0.841 63.937 63.100 -0.006 0.000 0.787 173 P CB 0.063 31.760 31.700 -0.005 0.000 0.802 174 D N -0.503 119.894 120.400 -0.004 0.000 2.365 174 D HA 0.069 4.709 4.640 -0.001 0.000 0.235 174 D C 0.696 176.996 176.300 -0.000 0.000 1.368 174 D CA -0.092 53.908 54.000 -0.000 0.000 1.001 174 D CB 0.938 41.739 40.800 0.002 0.000 1.364 174 D HN -0.154 nan 8.370 nan 0.000 0.577 175 T N 0.207 114.762 114.554 0.001 0.000 3.113 175 T HA 0.124 4.474 4.350 -0.001 0.000 0.263 175 T C 1.667 176.371 174.700 0.006 0.000 1.143 175 T CA 0.722 62.824 62.100 0.002 0.000 1.090 175 T CB 0.219 69.090 68.868 0.004 0.000 0.922 175 T HN 0.262 nan 8.240 nan 0.000 0.521 176 A N 1.371 124.195 122.820 0.007 0.000 1.968 176 A HA 0.312 4.632 4.320 -0.001 0.000 0.217 176 A C 2.242 179.832 177.584 0.010 0.000 1.169 176 A CA 0.748 52.791 52.037 0.009 0.000 0.638 176 A CB -0.500 18.505 19.000 0.008 0.000 0.812 176 A HN 0.553 nan 8.150 nan 0.000 0.446 177 L N -2.392 118.836 121.223 0.009 0.000 2.298 177 L HA 0.348 4.688 4.340 -0.001 0.000 0.209 177 L C 0.896 177.774 176.870 0.013 0.000 1.084 177 L CA 0.299 55.146 54.840 0.011 0.000 0.816 177 L CB 0.171 42.236 42.059 0.009 0.000 0.967 177 L HN 0.445 nan 8.230 nan 0.000 0.460 178 M N 0.030 119.633 119.600 0.006 0.000 2.255 178 M HA 0.494 4.974 4.480 -0.001 0.000 0.275 178 M C -1.176 175.117 176.300 -0.012 0.000 1.050 178 M CA -0.461 54.839 55.300 0.000 0.000 0.978 178 M CB 1.985 34.580 32.600 -0.009 0.000 1.761 178 M HN -0.052 nan 8.290 nan 0.000 0.479 179 A N 3.123 125.936 122.820 -0.011 0.000 2.425 179 A HA 0.356 4.676 4.320 -0.001 0.000 0.242 179 A C -0.447 177.114 177.584 -0.038 0.000 1.077 179 A CA -0.082 51.947 52.037 -0.013 0.000 0.781 179 A CB 0.153 19.153 19.000 -0.000 0.000 1.020 179 A HN 0.800 nan 8.150 nan 0.000 0.494 180 D N 0.761 121.147 120.400 -0.024 0.000 2.400 180 D HA 0.364 5.004 4.640 -0.001 0.000 0.238 180 D C 0.133 176.407 176.300 -0.044 0.000 1.157 180 D CA 1.004 54.984 54.000 -0.033 0.000 0.889 180 D CB 0.489 41.287 40.800 -0.004 0.000 1.199 180 D HN 0.449 nan 8.370 nan 0.000 0.436 181 M N 0.813 120.370 119.600 -0.072 0.000 2.591 181 M HA 0.412 4.892 4.480 -0.001 0.000 0.306 181 M C -0.304 175.971 176.300 -0.041 0.000 1.190 181 M CA -0.786 54.469 55.300 -0.076 0.000 0.889 181 M CB 2.781 35.262 32.600 -0.198 0.000 1.728 181 M HN 0.329 nan 8.290 nan 0.000 0.458 182 E N 0.931 121.138 120.200 0.012 0.000 2.407 182 E HA 0.630 4.979 4.350 -0.001 0.000 0.279 182 E C -1.767 174.864 176.600 0.052 0.000 1.012 182 E CA -1.058 55.328 56.400 -0.024 0.000 0.800 182 E CB 2.716 32.456 29.700 0.067 0.000 1.276 182 E HN 0.635 nan 8.360 nan 0.000 0.452 183 Q N 1.480 121.250 119.800 -0.050 0.000 2.320 183 Q HA 0.460 4.800 4.340 -0.001 0.000 0.272 183 Q C -2.214 173.814 176.000 0.048 0.000 1.023 183 Q CA -0.933 54.900 55.803 0.050 0.000 0.855 183 Q CB 2.234 31.040 28.738 0.113 0.000 1.367 183 Q HN 0.645 nan 8.270 nan 0.000 0.406 184 L N 2.358 123.668 121.223 0.146 0.000 2.329 184 L HA 0.628 4.968 4.340 -0.001 0.000 0.279 184 L C -1.453 175.524 176.870 0.179 0.000 1.014 184 L CA 0.129 55.119 54.840 0.249 0.000 0.814 184 L CB 1.930 44.156 42.059 0.279 0.000 1.257 184 L HN 0.669 nan 8.230 nan 0.000 0.424 185 E N 4.430 124.761 120.200 0.218 0.000 2.288 185 E HA 0.684 5.034 4.350 -0.001 0.000 0.268 185 E C -1.473 175.230 176.600 0.172 0.000 0.885 185 E CA -0.370 56.150 56.400 0.199 0.000 0.767 185 E CB 2.293 32.135 29.700 0.237 0.000 1.220 185 E HN 0.518 nan 8.360 nan 0.000 0.427 186 L N 1.526 122.841 121.223 0.153 0.000 2.362 186 L HA 0.896 5.236 4.340 -0.001 0.000 0.275 186 L C -0.702 176.156 176.870 -0.020 0.000 0.998 186 L CA -0.974 53.906 54.840 0.067 0.000 0.820 186 L CB 1.808 43.943 42.059 0.127 0.000 1.270 186 L HN 0.600 nan 8.230 nan 0.000 0.415 187 A N 2.477 125.145 122.820 -0.254 0.000 2.498 187 A HA 0.982 5.301 4.320 -0.001 0.000 0.298 187 A C -1.206 176.283 177.584 -0.158 0.000 1.075 187 A CA -0.469 51.403 52.037 -0.275 0.000 0.714 187 A CB 2.023 20.542 19.000 -0.801 0.000 1.299 187 A HN 0.760 nan 8.150 nan 0.000 0.407 188 A N 1.050 123.857 122.820 -0.022 0.000 2.422 188 A HA 0.813 5.133 4.320 -0.001 0.000 0.302 188 A C -1.121 176.492 177.584 0.047 0.000 1.041 188 A CA -0.319 51.745 52.037 0.045 0.000 0.708 188 A CB 0.811 19.863 19.000 0.087 0.000 1.257 188 A HN 0.812 nan 8.150 nan 0.000 0.414 189 I N 0.991 121.579 120.570 0.030 0.000 2.582 189 I HA 0.701 4.871 4.170 -0.001 0.000 0.292 189 I C 0.095 176.119 176.117 -0.154 0.000 1.066 189 I CA -0.423 60.858 61.300 -0.031 0.000 1.053 189 I CB 2.421 40.418 38.000 -0.005 0.000 1.241 189 I HN 0.805 nan 8.210 nan 0.000 0.421 190 A N 5.819 128.458 122.820 -0.301 0.000 2.427 190 A HA 0.757 5.076 4.320 -0.001 0.000 0.298 190 A C -1.190 175.936 177.584 -0.764 0.000 1.036 190 A CA -0.793 50.845 52.037 -0.664 0.000 0.701 190 A CB 1.400 19.898 19.000 -0.837 0.000 1.250 190 A HN 0.610 nan 8.150 nan 0.000 0.412 191 K N 1.483 121.425 120.400 -0.762 0.000 2.274 191 K HA 0.659 4.979 4.320 -0.001 0.000 0.262 191 K C -1.803 174.468 176.600 -0.548 0.000 0.961 191 K CA -0.428 55.532 56.287 -0.546 0.000 0.833 191 K CB 1.395 33.722 32.500 -0.289 0.000 1.102 191 K HN 0.341 nan 8.250 nan 0.000 0.436 192 F N 1.866 121.746 119.950 -0.117 0.000 2.471 192 F HA 0.289 4.816 4.527 -0.000 0.000 0.318 192 F C 1.213 176.981 175.800 -0.053 0.000 1.308 192 F CA -0.245 57.703 58.000 -0.087 0.000 1.162 192 F CB 0.498 39.467 39.000 -0.052 0.000 1.383 192 F HN 1.092 nan 8.300 nan 0.000 0.552 193 G N 1.779 110.625 108.800 0.076 0.000 2.559 193 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.282 193 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.282 193 G C 1.277 176.186 174.900 0.014 0.000 1.177 193 G CA 0.362 45.487 45.100 0.041 0.000 0.960 193 G HN 0.760 nan 8.290 nan 0.000 0.540 194 A N -0.229 122.611 122.820 0.033 0.000 2.209 194 A HA 0.470 4.790 4.320 -0.001 0.000 0.212 194 A C 1.338 178.917 177.584 -0.008 0.000 1.158 194 A CA 2.258 54.302 52.037 0.011 0.000 0.742 194 A CB -0.332 18.694 19.000 0.044 0.000 0.790 194 A HN 1.260 nan 8.150 nan 0.000 0.472 195 T N 1.786 116.351 114.554 0.018 0.000 2.767 195 T HA 0.382 4.732 4.350 -0.001 0.000 0.284 195 T C -0.441 174.214 174.700 -0.075 0.000 0.973 195 T CA -0.600 61.504 62.100 0.005 0.000 0.996 195 T CB 0.793 69.723 68.868 0.103 0.000 0.927 195 T HN 0.300 nan 8.240 nan 0.000 0.456 196 N N 1.973 120.617 118.700 -0.094 0.000 2.362 196 N HA 0.591 5.331 4.740 -0.001 0.000 0.298 196 N C -1.201 174.245 175.510 -0.108 0.000 1.048 196 N CA -0.438 52.531 53.050 -0.135 0.000 0.858 196 N CB 2.442 40.879 38.487 -0.082 0.000 1.218 196 N HN 0.262 nan 8.380 nan 0.000 0.488 197 V N 1.563 121.386 119.914 -0.151 0.000 2.656 197 V HA 0.453 4.572 4.120 -0.001 0.000 0.307 197 V C -0.208 175.866 176.094 -0.033 0.000 1.051 197 V CA -0.714 61.550 62.300 -0.060 0.000 0.893 197 V CB 2.378 34.173 31.823 -0.046 0.000 0.999 197 V HN 0.576 nan 8.190 nan 0.000 0.426 198 K N 2.752 123.176 120.400 0.041 0.000 2.468 198 K HA 0.890 5.210 4.320 -0.001 0.000 0.252 198 K C -1.236 175.437 176.600 0.121 0.000 0.932 198 K CA -0.407 55.925 56.287 0.076 0.000 0.794 198 K CB 2.308 34.867 32.500 0.098 0.000 1.241 198 K HN 0.921 nan 8.250 nan 0.000 0.428 199 A N 2.560 125.460 122.820 0.134 0.000 2.572 199 A HA 0.721 5.041 4.320 -0.001 0.000 0.295 199 A C -2.022 175.677 177.584 0.192 0.000 1.072 199 A CA -0.704 51.417 52.037 0.140 0.000 0.691 199 A CB 0.935 19.983 19.000 0.081 0.000 1.291 199 A HN 0.757 nan 8.150 nan 0.000 0.404 200 Y N -1.215 119.128 120.300 0.072 0.000 2.625 200 Y HA 0.803 5.353 4.550 -0.000 0.000 0.338 200 Y C -1.537 174.469 175.900 0.177 0.000 1.123 200 Y CA -1.733 56.403 58.100 0.060 0.000 1.046 200 Y CB 1.043 39.501 38.460 -0.004 0.000 1.299 200 Y HN 0.991 nan 8.280 nan 0.000 0.464 201 Y N 1.471 121.781 120.300 0.017 0.000 2.457 201 Y HA 0.873 5.423 4.550 -0.001 0.000 0.343 201 Y C -1.573 174.433 175.900 0.177 0.000 0.994 201 Y CA -0.976 57.123 58.100 -0.001 0.000 1.031 201 Y CB 1.886 40.333 38.460 -0.023 0.000 1.246 201 Y HN 1.131 nan 8.280 nan 0.000 0.449 202 A N 4.343 126.823 122.820 -0.567 0.000 2.475 202 A HA 0.666 4.986 4.320 -0.001 0.000 0.301 202 A C -1.987 175.237 177.584 -0.600 0.000 1.059 202 A CA -0.552 51.294 52.037 -0.319 0.000 0.710 202 A CB 1.726 20.719 19.000 -0.012 0.000 1.288 202 A HN 0.798 nan 8.150 nan 0.000 0.408 203 D N -0.301 119.881 120.400 -0.363 0.000 2.947 203 D HA 0.660 5.299 4.640 -0.001 0.000 0.224 203 D C 0.094 176.230 176.300 -0.273 0.000 1.230 203 D CA 0.811 54.611 54.000 -0.333 0.000 0.871 203 D CB 1.820 42.579 40.800 -0.068 0.000 1.671 203 D HN 1.101 nan 8.370 nan 0.000 0.507 204 G N 2.029 110.586 108.800 -0.406 0.000 2.435 204 G HA2 0.457 4.417 3.960 -0.001 0.000 0.228 204 G HA3 0.457 4.417 3.960 -0.001 0.000 0.228 204 G C -1.641 173.376 174.900 0.195 0.000 1.198 204 G CA -0.461 44.614 45.100 -0.042 0.000 0.948 204 G HN 0.659 nan 8.290 nan 0.000 0.487 205 E N -0.790 119.624 120.200 0.356 0.000 2.366 205 E HA 0.707 5.057 4.350 -0.001 0.000 0.278 205 E C -1.609 175.078 176.600 0.146 0.000 0.923 205 E CA -0.948 55.638 56.400 0.310 0.000 0.761 205 E CB 2.356 32.152 29.700 0.160 0.000 1.231 205 E HN 0.473 nan 8.360 nan 0.000 0.443 206 L N 1.211 122.462 121.223 0.046 0.000 2.323 206 L HA 0.431 4.771 4.340 -0.001 0.000 0.265 206 L C -0.363 176.513 176.870 0.009 0.000 1.012 206 L CA -1.327 53.481 54.840 -0.054 0.000 0.820 206 L CB 1.973 43.992 42.059 -0.067 0.000 1.334 206 L HN 0.732 nan 8.230 nan 0.000 0.427 207 D N 0.502 120.889 120.400 -0.022 0.000 2.455 207 D HA 0.005 4.644 4.640 -0.001 0.000 0.241 207 D C 1.187 177.556 176.300 0.116 0.000 1.138 207 D CA 0.134 54.154 54.000 0.033 0.000 0.877 207 D CB 1.062 41.867 40.800 0.008 0.000 1.187 207 D HN 0.436 nan 8.370 nan 0.000 0.451 208 R N 2.500 123.051 120.500 0.085 0.000 2.094 208 R HA -0.190 4.149 4.340 -0.001 0.000 0.239 208 R C 0.725 177.083 176.300 0.097 0.000 1.137 208 R CA 1.938 58.088 56.100 0.083 0.000 0.943 208 R CB -0.123 30.211 30.300 0.056 0.000 0.850 208 R HN 0.603 nan 8.270 nan 0.000 0.433 209 D N -0.410 120.048 120.400 0.096 0.000 2.224 209 D HA -0.127 4.513 4.640 -0.001 0.000 0.205 209 D C 1.535 177.903 176.300 0.113 0.000 0.965 209 D CA 0.689 54.740 54.000 0.085 0.000 0.852 209 D CB -0.252 40.587 40.800 0.066 0.000 0.947 209 D HN 0.234 nan 8.370 nan 0.000 0.494 210 F N 1.999 121.946 119.950 -0.006 0.000 2.102 210 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 210 F C 2.203 177.996 175.800 -0.013 0.000 1.105 210 F CA 1.563 59.552 58.000 -0.018 0.000 1.239 210 F CB -0.175 38.807 39.000 -0.030 0.000 0.991 210 F HN -0.061 nan 8.300 nan 0.000 0.474 211 A N 0.848 123.768 122.820 0.166 0.000 1.908 211 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 211 A C 2.315 179.955 177.584 0.093 0.000 1.181 211 A CA 1.884 53.978 52.037 0.095 0.000 0.627 211 A CB -0.771 18.317 19.000 0.147 0.000 0.818 211 A HN 0.498 nan 8.150 nan 0.000 0.445 212 R N -0.618 119.929 120.500 0.079 0.000 2.092 212 R HA -0.037 4.303 4.340 -0.001 0.000 0.231 212 R C 2.408 178.736 176.300 0.047 0.000 1.119 212 R CA 1.105 57.256 56.100 0.086 0.000 0.970 212 R CB -0.448 29.880 30.300 0.047 0.000 0.864 212 R HN 0.507 nan 8.270 nan 0.000 0.440 213 A N 0.813 123.606 122.820 -0.045 0.000 2.019 213 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 213 A C 2.307 179.780 177.584 -0.184 0.000 1.164 213 A CA 1.065 53.036 52.037 -0.111 0.000 0.644 213 A CB -0.389 18.517 19.000 -0.156 0.000 0.805 213 A HN 0.103 nan 8.150 nan 0.000 0.449 214 V N -1.526 118.232 119.914 -0.259 0.000 2.332 214 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 214 V C 1.852 177.693 176.094 -0.423 0.000 1.055 214 V CA 1.916 63.982 62.300 -0.390 0.000 1.038 214 V CB -0.831 30.715 31.823 -0.461 0.000 0.651 214 V HN 0.612 nan 8.190 nan 0.000 0.450 215 F N -0.598 119.275 119.950 -0.130 0.000 2.660 215 F HA 0.277 4.804 4.527 0.000 0.000 0.302 215 F C 0.988 176.736 175.800 -0.085 0.000 1.103 215 F CA 0.238 58.179 58.000 -0.098 0.000 1.340 215 F CB -0.225 38.734 39.000 -0.068 0.000 1.048 215 F HN 0.140 nan 8.300 nan 0.000 0.551 216 D N 1.228 121.631 120.400 0.004 0.000 2.746 216 D HA -0.194 4.445 4.640 -0.001 0.000 0.236 216 D C -0.629 175.679 176.300 0.014 0.000 1.129 216 D CA 0.497 54.487 54.000 -0.017 0.000 0.691 216 D CB -1.091 39.690 40.800 -0.033 0.000 1.077 216 D HN 0.183 nan 8.370 nan 0.000 0.432 217 L N 0.426 121.669 121.223 0.032 0.000 2.325 217 L HA 0.469 4.809 4.340 -0.001 0.000 0.278 217 L C 1.228 178.104 176.870 0.010 0.000 1.023 217 L CA -0.839 54.017 54.840 0.026 0.000 0.811 217 L CB 1.635 43.718 42.059 0.039 0.000 1.249 217 L HN 0.050 nan 8.230 nan 0.000 0.431 218 T N 0.413 114.970 114.554 0.004 0.000 2.906 218 T HA 0.171 4.520 4.350 -0.001 0.000 0.320 218 T C -2.208 172.496 174.700 0.007 0.000 1.088 218 T CA -1.119 60.982 62.100 0.002 0.000 1.120 218 T CB 0.083 68.951 68.868 0.000 0.000 1.000 218 T HN 0.372 nan 8.240 nan 0.000 0.550 219 P HA 0.277 nan 4.420 nan 0.000 0.272 219 P C -0.162 177.146 177.300 0.013 0.000 1.240 219 P CA -0.596 62.513 63.100 0.015 0.000 0.791 219 P CB 0.640 32.350 31.700 0.017 0.000 0.978 220 V N -1.099 118.825 119.914 0.016 0.000 2.539 220 V HA 0.667 4.787 4.120 -0.001 0.000 0.292 220 V C 0.182 176.284 176.094 0.013 0.000 1.045 220 V CA -0.817 61.491 62.300 0.013 0.000 0.945 220 V CB 0.827 32.658 31.823 0.013 0.000 0.993 220 V HN 0.646 nan 8.190 nan 0.000 0.464 221 A N 4.800 127.626 122.820 0.010 0.000 2.990 221 A HA 0.837 5.157 4.320 -0.001 0.000 0.282 221 A C 0.488 178.078 177.584 0.010 0.000 1.688 221 A CA 0.385 52.428 52.037 0.010 0.000 1.391 221 A CB -1.203 17.802 19.000 0.007 0.000 1.112 221 A HN 2.187 nan 8.150 nan 0.000 0.588 222 A N 0.721 123.548 122.820 0.013 0.000 2.602 222 A HA 0.829 5.148 4.320 -0.001 0.000 0.290 222 A C 0.064 177.657 177.584 0.014 0.000 1.114 222 A CA -0.134 51.910 52.037 0.013 0.000 0.683 222 A CB 0.236 19.244 19.000 0.013 0.000 1.281 222 A HN 1.947 nan 8.150 nan 0.000 0.416 223 A N 0.361 123.190 122.820 0.014 0.000 2.498 223 A HA 0.571 4.890 4.320 -0.001 0.000 0.239 223 A C 0.884 178.478 177.584 0.018 0.000 1.068 223 A CA 0.413 52.459 52.037 0.014 0.000 0.766 223 A CB -0.380 18.628 19.000 0.013 0.000 1.003 223 A HN 2.453 nan 8.150 nan 0.000 0.497 224 A N 2.171 125.002 122.820 0.018 0.000 2.531 224 A HA 0.507 4.827 4.320 -0.001 0.000 0.236 224 A C 0.869 178.467 177.584 0.022 0.000 1.062 224 A CA 0.833 52.883 52.037 0.022 0.000 0.760 224 A CB -0.463 18.549 19.000 0.019 0.000 0.995 224 A HN 1.797 nan 8.150 nan 0.000 0.501 225 T N -1.168 113.403 114.554 0.027 0.000 2.901 225 T HA 0.782 5.132 4.350 -0.001 0.000 0.293 225 T C -0.331 174.389 174.700 0.035 0.000 1.084 225 T CA -0.158 61.960 62.100 0.029 0.000 1.008 225 T CB 1.697 70.583 68.868 0.029 0.000 1.170 225 T HN 1.681 nan 8.240 nan 0.000 0.509 226 A N 1.051 123.894 122.820 0.038 0.000 2.312 226 A HA 0.806 5.125 4.320 -0.001 0.000 0.326 226 A C 0.164 177.785 177.584 0.061 0.000 1.172 226 A CA -0.743 51.322 52.037 0.047 0.000 0.821 226 A CB 0.668 19.696 19.000 0.047 0.000 1.166 226 A HN 1.608 nan 8.150 nan 0.000 0.493 227 V N -0.173 119.787 119.914 0.078 0.000 2.715 227 V HA 0.555 4.675 4.120 -0.001 0.000 0.310 227 V C -0.672 175.504 176.094 0.136 0.000 1.054 227 V CA -1.121 61.234 62.300 0.092 0.000 0.928 227 V CB 1.673 33.549 31.823 0.088 0.000 1.007 227 V HN 0.764 nan 8.190 nan 0.000 0.437 228 D N 3.105 123.590 120.400 0.141 0.000 2.304 228 D HA 0.459 5.098 4.640 -0.001 0.000 0.247 228 D C -0.367 176.081 176.300 0.246 0.000 1.089 228 D CA 0.315 54.423 54.000 0.180 0.000 0.910 228 D CB 0.963 41.835 40.800 0.119 0.000 1.199 228 D HN 1.005 nan 8.370 nan 0.000 0.426 229 H N -1.669 117.453 119.070 0.086 0.000 2.985 229 H HA 0.580 5.135 4.556 -0.001 0.000 0.360 229 H C -0.989 174.386 175.328 0.078 0.000 1.221 229 H CA -0.955 55.149 56.048 0.093 0.000 1.121 229 H CB 2.102 31.927 29.762 0.105 0.000 1.854 229 H HN 0.408 nan 8.280 nan 0.000 0.551 230 K N 1.156 121.578 120.400 0.036 0.000 2.508 230 K HA 0.850 5.170 4.320 -0.001 0.000 0.260 230 K C -1.859 174.748 176.600 0.011 0.000 0.949 230 K CA -1.061 55.178 56.287 -0.079 0.000 0.834 230 K CB 2.961 35.502 32.500 0.068 0.000 1.365 230 K HN 0.780 nan 8.250 nan 0.000 0.437 231 A N 1.621 124.396 122.820 -0.074 0.000 2.520 231 A HA 0.747 5.067 4.320 -0.001 0.000 0.298 231 A C -1.951 175.546 177.584 -0.144 0.000 1.051 231 A CA -0.809 51.193 52.037 -0.058 0.000 0.690 231 A CB 0.956 20.046 19.000 0.149 0.000 1.281 231 A HN 0.846 nan 8.150 nan 0.000 0.402 232 Y N -0.994 119.142 120.300 -0.273 0.000 2.624 232 Y HA 0.875 5.424 4.550 -0.001 0.000 0.334 232 Y C 0.019 175.515 175.900 -0.673 0.000 1.155 232 Y CA -0.670 57.012 58.100 -0.696 0.000 1.046 232 Y CB 0.858 39.199 38.460 -0.199 0.000 1.316 232 Y HN 1.523 nan 8.280 nan 0.000 0.457 233 G N 0.532 108.912 108.800 -0.699 0.000 2.550 233 G HA2 0.601 4.561 3.960 -0.001 0.000 0.293 233 G HA3 0.601 4.561 3.960 -0.001 0.000 0.293 233 G C -2.802 172.090 174.900 -0.015 0.000 1.402 233 G CA -0.778 44.211 45.100 -0.186 0.000 0.784 233 G HN 1.121 nan 8.290 nan 0.000 0.482 234 L N 0.318 121.606 121.223 0.108 0.000 2.505 234 L HA 0.861 5.200 4.340 -0.001 0.000 0.259 234 L C -0.423 176.554 176.870 0.178 0.000 0.952 234 L CA -0.188 54.730 54.840 0.129 0.000 0.840 234 L CB 2.243 44.356 42.059 0.090 0.000 1.358 234 L HN 1.295 nan 8.230 nan 0.000 0.409 235 S N 2.527 118.329 115.700 0.171 0.000 2.569 235 S HA 0.961 5.431 4.470 -0.001 0.000 0.280 235 S C -1.396 173.266 174.600 0.105 0.000 1.111 235 S CA -0.697 57.616 58.200 0.188 0.000 0.887 235 S CB 1.988 65.350 63.200 0.270 0.000 1.095 235 S HN 0.631 nan 8.310 nan 0.000 0.476 236 V N 2.518 122.467 119.914 0.058 0.000 2.686 236 V HA 0.639 4.759 4.120 -0.001 0.000 0.306 236 V C -1.405 174.605 176.094 -0.140 0.000 1.065 236 V CA -0.579 61.715 62.300 -0.010 0.000 0.894 236 V CB 1.712 33.545 31.823 0.015 0.000 1.004 236 V HN 1.105 nan 8.190 nan 0.000 0.424 237 D N 2.438 122.717 120.400 -0.202 0.000 2.732 237 D HA 0.650 5.290 4.640 -0.001 0.000 0.229 237 D C -1.078 175.092 176.300 -0.216 0.000 1.152 237 D CA -0.567 53.198 54.000 -0.392 0.000 0.854 237 D CB 2.556 42.927 40.800 -0.715 0.000 1.590 237 D HN 0.416 nan 8.370 nan 0.000 0.468 238 S N -0.206 115.355 115.700 -0.233 0.000 2.540 238 S HA 0.559 5.028 4.470 -0.001 0.000 0.275 238 S C -1.368 172.986 174.600 -0.410 0.000 1.123 238 S CA -0.444 57.655 58.200 -0.168 0.000 0.907 238 S CB 1.723 64.945 63.200 0.037 0.000 1.081 238 S HN 0.461 nan 8.310 nan 0.000 0.476 239 T N 4.406 118.774 114.554 -0.311 0.000 2.779 239 T HA 0.602 4.951 4.350 -0.001 0.000 0.280 239 T C -1.211 173.330 174.700 -0.265 0.000 0.987 239 T CA -0.266 61.586 62.100 -0.413 0.000 0.966 239 T CB 0.138 68.885 68.868 -0.201 0.000 0.933 239 T HN 0.435 nan 8.240 nan 0.000 0.442 240 F N 1.332 121.282 119.950 -0.001 0.000 2.532 240 F HA 0.684 5.211 4.527 0.000 0.000 0.365 240 F C 1.001 176.805 175.800 0.006 0.000 1.112 240 F CA -0.965 57.038 58.000 0.005 0.000 1.082 240 F CB 0.379 39.388 39.000 0.015 0.000 1.319 240 F HN 0.891 nan 8.300 nan 0.000 0.457 241 G N 2.099 110.958 108.800 0.098 0.000 2.536 241 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.277 241 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.277 241 G C 0.932 175.801 174.900 -0.051 0.000 1.155 241 G CA 0.447 45.573 45.100 0.044 0.000 0.960 241 G HN 1.199 nan 8.290 nan 0.000 0.544 242 A N -0.417 122.346 122.820 -0.094 0.000 2.218 242 A HA 0.546 4.866 4.320 -0.001 0.000 0.209 242 A C 1.225 178.625 177.584 -0.306 0.000 1.168 242 A CA 2.037 53.886 52.037 -0.314 0.000 0.804 242 A CB -0.098 18.520 19.000 -0.637 0.000 0.834 242 A HN 1.257 nan 8.150 nan 0.000 0.482 243 T N 1.394 115.885 114.554 -0.104 0.000 2.749 243 T HA 0.467 4.817 4.350 -0.001 0.000 0.287 243 T C -0.342 174.169 174.700 -0.315 0.000 0.970 243 T CA -0.030 62.034 62.100 -0.059 0.000 0.980 243 T CB 1.259 70.220 68.868 0.155 0.000 0.924 243 T HN 0.139 nan 8.240 nan 0.000 0.456 244 T N 3.027 117.450 114.554 -0.218 0.000 2.859 244 T HA 0.627 4.977 4.350 -0.001 0.000 0.281 244 T C -0.374 174.208 174.700 -0.197 0.000 1.005 244 T CA -0.551 61.375 62.100 -0.289 0.000 1.025 244 T CB 1.342 70.142 68.868 -0.112 0.000 0.977 244 T HN 0.323 nan 8.240 nan 0.000 0.458 245 V N 1.732 121.468 119.914 -0.298 0.000 2.709 245 V HA 0.950 5.070 4.120 -0.001 0.000 0.308 245 V C 0.306 176.227 176.094 -0.289 0.000 1.062 245 V CA -0.415 61.805 62.300 -0.133 0.000 0.901 245 V CB 1.996 33.836 31.823 0.030 0.000 1.003 245 V HN 1.144 nan 8.190 nan 0.000 0.425 246 G N 1.658 110.281 108.800 -0.296 0.000 2.559 246 G HA2 0.805 4.765 3.960 -0.001 0.000 0.291 246 G HA3 0.805 4.765 3.960 -0.001 0.000 0.291 246 G C -0.751 174.095 174.900 -0.091 0.000 1.424 246 G CA 0.089 44.858 45.100 -0.552 0.000 0.786 246 G HN 1.220 nan 8.290 nan 0.000 0.485 247 G N -1.637 107.180 108.800 0.029 0.000 2.550 247 G HA2 0.844 4.804 3.960 -0.001 0.000 0.293 247 G HA3 0.844 4.804 3.960 -0.001 0.000 0.293 247 G C -1.620 173.424 174.900 0.241 0.000 1.402 247 G CA 0.071 45.278 45.100 0.179 0.000 0.784 247 G HN 1.882 nan 8.290 nan 0.000 0.482 248 Y N -2.604 117.797 120.300 0.168 0.000 2.638 248 Y HA 0.842 5.392 4.550 -0.000 0.000 0.335 248 Y C -1.463 174.505 175.900 0.112 0.000 1.155 248 Y CA -1.716 56.459 58.100 0.126 0.000 1.046 248 Y CB 1.801 40.337 38.460 0.127 0.000 1.303 248 Y HN 1.007 nan 8.280 nan 0.000 0.460 249 V N 2.032 122.056 119.914 0.183 0.000 2.851 249 V HA 0.571 4.691 4.120 -0.001 0.000 0.307 249 V C -1.762 174.353 176.094 0.035 0.000 1.129 249 V CA -0.330 62.017 62.300 0.079 0.000 0.932 249 V CB 2.151 33.989 31.823 0.026 0.000 1.024 249 V HN 0.977 nan 8.190 nan 0.000 0.426 250 Q N 3.871 123.555 119.800 -0.193 0.000 2.421 250 Q HA 0.773 5.113 4.340 -0.001 0.000 0.280 250 Q C -1.491 174.222 176.000 -0.478 0.000 1.085 250 Q CA -0.798 54.760 55.803 -0.408 0.000 0.807 250 Q CB 3.057 31.355 28.738 -0.734 0.000 1.405 250 Q HN 0.876 nan 8.270 nan 0.000 0.419 251 V N 0.433 120.085 119.914 -0.436 0.000 2.789 251 V HA 0.761 4.880 4.120 -0.001 0.000 0.311 251 V C -2.002 173.965 176.094 -0.211 0.000 1.073 251 V CA -0.791 61.343 62.300 -0.277 0.000 0.921 251 V CB 1.968 33.583 31.823 -0.345 0.000 1.009 251 V HN 0.671 nan 8.190 nan 0.000 0.426 252 L N 4.157 125.444 121.223 0.107 0.000 2.356 252 L HA 0.837 5.176 4.340 -0.001 0.000 0.277 252 L C -1.178 175.807 176.870 0.192 0.000 0.996 252 L CA 0.214 55.150 54.840 0.161 0.000 0.822 252 L CB 1.680 43.886 42.059 0.245 0.000 1.256 252 L HN 0.933 nan 8.230 nan 0.000 0.413 253 D N 5.632 126.134 120.400 0.171 0.000 2.469 253 D HA 0.382 5.021 4.640 -0.001 0.000 0.251 253 D C -1.154 175.262 176.300 0.194 0.000 1.173 253 D CA -0.076 54.028 54.000 0.172 0.000 0.882 253 D CB 0.826 41.717 40.800 0.152 0.000 1.129 253 D HN 0.516 nan 8.370 nan 0.000 0.549 254 I N 2.380 123.059 120.570 0.181 0.000 2.362 254 I HA 0.186 4.356 4.170 -0.001 0.000 0.289 254 I C 0.251 176.416 176.117 0.079 0.000 0.994 254 I CA -1.029 60.375 61.300 0.173 0.000 1.158 254 I CB 1.595 39.718 38.000 0.205 0.000 1.315 254 I HN 0.217 nan 8.210 nan 0.000 0.451 255 D N 4.877 125.336 120.400 0.098 0.000 2.493 255 D HA 0.019 4.658 4.640 -0.001 0.000 0.240 255 D C 1.209 177.529 176.300 0.035 0.000 1.142 255 D CA 1.635 55.672 54.000 0.063 0.000 0.872 255 D CB 0.631 41.479 40.800 0.079 0.000 1.173 255 D HN 0.890 nan 8.370 nan 0.000 0.467 256 T N 0.439 114.997 114.554 0.008 0.000 7.679 256 T HA -0.257 4.092 4.350 -0.001 0.000 0.300 256 T C 0.948 175.621 174.700 -0.044 0.000 2.098 256 T CA 1.276 63.371 62.100 -0.009 0.000 3.313 256 T CB -1.503 67.370 68.868 0.008 0.000 1.898 256 T HN 0.368 nan 8.240 nan 0.000 1.144 257 I N 0.620 121.142 120.570 -0.080 0.000 3.904 257 I HA 0.628 4.797 4.170 -0.001 0.000 0.235 257 I C 0.906 176.825 176.117 -0.330 0.000 1.062 257 I CA 0.894 62.092 61.300 -0.170 0.000 1.574 257 I CB -0.444 37.471 38.000 -0.142 0.000 1.503 257 I HN 0.472 nan 8.210 nan 0.000 0.463 258 D N -0.718 119.387 120.400 -0.491 0.000 2.769 258 D HA 0.268 4.907 4.640 -0.001 0.000 0.309 258 D C -2.162 173.910 176.300 -0.380 0.000 1.315 258 D CA -0.357 53.286 54.000 -0.594 0.000 0.780 258 D CB 1.730 41.875 40.800 -1.092 0.000 1.312 258 D HN 0.290 nan 8.370 nan 0.000 0.437 259 D N -0.986 119.329 120.400 -0.142 0.000 2.547 259 D HA 0.668 5.308 4.640 -0.001 0.000 0.231 259 D C -1.220 175.231 176.300 0.252 0.000 1.099 259 D CA -0.871 53.206 54.000 0.129 0.000 0.901 259 D CB 2.279 43.136 40.800 0.096 0.000 1.478 259 D HN 0.199 nan 8.370 nan 0.000 0.471 260 V N -0.253 119.850 119.914 0.314 0.000 3.048 260 V HA 0.645 4.764 4.120 -0.001 0.000 0.303 260 V C -1.503 174.770 176.094 0.300 0.000 1.214 260 V CA -0.248 62.230 62.300 0.297 0.000 0.984 260 V CB 2.368 34.369 31.823 0.297 0.000 1.054 260 V HN 0.839 nan 8.190 nan 0.000 0.430 261 T N 6.467 121.187 114.554 0.276 0.000 2.792 261 T HA 0.763 5.112 4.350 -0.001 0.000 0.280 261 T C -1.461 173.468 174.700 0.381 0.000 0.990 261 T CA -0.112 62.141 62.100 0.256 0.000 0.960 261 T CB 0.928 69.894 68.868 0.163 0.000 0.939 261 T HN 0.769 nan 8.240 nan 0.000 0.439 262 Y N 1.426 121.818 120.300 0.154 0.000 2.524 262 Y HA 0.814 5.363 4.550 -0.001 0.000 0.347 262 Y C -0.939 175.053 175.900 0.153 0.000 1.005 262 Y CA -2.197 55.959 58.100 0.094 0.000 1.025 262 Y CB 0.868 39.357 38.460 0.048 0.000 1.275 262 Y HN 0.766 nan 8.280 nan 0.000 0.460 263 Y N -0.591 119.723 120.300 0.023 0.000 2.725 263 Y HA 0.993 5.543 4.550 -0.000 0.000 0.333 263 Y C -0.768 174.799 175.900 -0.555 0.000 1.242 263 Y CA -1.696 56.161 58.100 -0.405 0.000 1.059 263 Y CB 1.472 39.780 38.460 -0.252 0.000 1.306 263 Y HN 1.071 nan 8.280 nan 0.000 0.454 264 G N 1.072 109.368 108.800 -0.841 0.000 2.673 264 G HA2 0.582 4.541 3.960 -0.001 0.000 0.292 264 G HA3 0.582 4.541 3.960 -0.001 0.000 0.292 264 G C -2.858 171.956 174.900 -0.143 0.000 1.450 264 G CA -0.904 43.957 45.100 -0.399 0.000 0.837 264 G HN 0.690 nan 8.290 nan 0.000 0.505 265 L N 0.687 121.943 121.223 0.055 0.000 2.505 265 L HA 0.846 5.186 4.340 -0.001 0.000 0.266 265 L C 0.141 177.111 176.870 0.166 0.000 0.954 265 L CA -0.085 54.828 54.840 0.123 0.000 0.852 265 L CB 1.303 43.426 42.059 0.107 0.000 1.282 265 L HN 1.163 nan 8.230 nan 0.000 0.403 266 G N 2.253 111.196 108.800 0.238 0.000 2.682 266 G HA2 0.871 4.830 3.960 -0.001 0.000 0.290 266 G HA3 0.871 4.830 3.960 -0.001 0.000 0.290 266 G C -1.970 173.075 174.900 0.242 0.000 1.425 266 G CA 0.028 45.266 45.100 0.230 0.000 0.807 266 G HN 0.839 nan 8.290 nan 0.000 0.482 267 A N -0.498 122.439 122.820 0.195 0.000 2.556 267 A HA 0.960 5.280 4.320 -0.001 0.000 0.294 267 A C -0.237 177.440 177.584 0.155 0.000 1.091 267 A CA 0.017 52.154 52.037 0.166 0.000 0.704 267 A CB 1.702 20.782 19.000 0.134 0.000 1.300 267 A HN 2.017 nan 8.150 nan 0.000 0.406 268 S N -0.415 115.364 115.700 0.133 0.000 2.569 268 S HA 0.724 5.193 4.470 -0.001 0.000 0.280 268 S C -1.357 173.322 174.600 0.132 0.000 1.111 268 S CA -0.563 57.708 58.200 0.117 0.000 0.887 268 S CB 1.431 64.677 63.200 0.077 0.000 1.095 268 S HN 1.211 nan 8.310 nan 0.000 0.476 269 Y N 1.354 121.659 120.300 0.008 0.000 2.326 269 Y HA 0.464 5.014 4.550 -0.000 0.000 0.329 269 Y C -0.976 174.923 175.900 -0.001 0.000 0.973 269 Y CA -0.686 57.417 58.100 0.004 0.000 1.162 269 Y CB 1.281 39.748 38.460 0.012 0.000 1.147 269 Y HN 0.829 nan 8.280 nan 0.000 0.456 270 D N 5.668 125.742 120.400 -0.544 0.000 2.317 270 D HA 0.140 4.780 4.640 -0.001 0.000 0.252 270 D C 0.398 176.498 176.300 -0.333 0.000 1.174 270 D CA 0.300 54.102 54.000 -0.330 0.000 0.866 270 D CB 1.111 41.751 40.800 -0.268 0.000 1.127 270 D HN 0.832 nan 8.370 nan 0.000 0.467 271 L N 2.911 124.091 121.223 -0.072 0.000 2.567 271 L HA 0.280 4.620 4.340 -0.001 0.000 0.225 271 L C 1.370 178.237 176.870 -0.004 0.000 1.119 271 L CA 0.198 55.057 54.840 0.032 0.000 0.871 271 L CB -0.587 41.536 42.059 0.108 0.000 1.036 271 L HN 0.656 nan 8.230 nan 0.000 0.459 272 G N -0.481 108.294 108.800 -0.041 0.000 2.758 272 G HA2 0.069 4.029 3.960 -0.001 0.000 0.686 272 G HA3 0.069 4.029 3.960 -0.001 0.000 0.686 272 G C 0.607 175.492 174.900 -0.024 0.000 1.389 272 G CA -0.384 44.694 45.100 -0.037 0.000 0.845 272 G HN 0.530 nan 8.290 nan 0.000 0.572 273 G N -1.225 107.556 108.800 -0.032 0.000 2.184 273 G HA2 0.378 4.338 3.960 -0.001 0.000 0.264 273 G HA3 0.378 4.338 3.960 -0.001 0.000 0.264 273 G C 1.765 176.631 174.900 -0.055 0.000 0.975 273 G CA 1.093 46.172 45.100 -0.035 0.000 0.642 273 G HN 3.209 nan 8.290 nan 0.000 0.536 274 G N -1.973 106.793 108.800 -0.058 0.000 2.168 274 G HA2 0.373 4.333 3.960 -0.001 0.000 0.197 274 G HA3 0.373 4.333 3.960 -0.001 0.000 0.197 274 G C 0.388 175.264 174.900 -0.041 0.000 0.997 274 G CA 1.016 46.064 45.100 -0.088 0.000 0.658 274 G HN 2.289 nan 8.290 nan 0.000 0.513 275 A N -0.143 122.696 122.820 0.031 0.000 2.350 275 A HA 0.996 5.315 4.320 -0.001 0.000 0.324 275 A C 0.128 177.750 177.584 0.063 0.000 1.118 275 A CA 0.414 52.546 52.037 0.157 0.000 0.783 275 A CB 1.709 20.871 19.000 0.269 0.000 1.236 275 A HN 1.891 nan 8.150 nan 0.000 0.457 276 S N 0.833 116.547 115.700 0.024 0.000 2.556 276 S HA 0.724 5.194 4.470 -0.001 0.000 0.271 276 S C -0.890 173.707 174.600 -0.005 0.000 1.135 276 S CA -0.570 57.637 58.200 0.012 0.000 0.858 276 S CB 0.897 64.086 63.200 -0.019 0.000 1.114 276 S HN 0.584 nan 8.310 nan 0.000 0.468 277 I N 1.972 122.580 120.570 0.064 0.000 2.331 277 I HA 0.567 4.737 4.170 -0.001 0.000 0.292 277 I C -0.931 175.215 176.117 0.047 0.000 0.998 277 I CA -0.773 60.542 61.300 0.026 0.000 1.267 277 I CB 1.515 39.557 38.000 0.069 0.000 1.386 277 I HN 0.450 nan 8.210 nan 0.000 0.476 278 V N 4.754 124.680 119.914 0.020 0.000 2.760 278 V HA 0.882 5.002 4.120 -0.001 0.000 0.309 278 V C 0.100 176.271 176.094 0.129 0.000 1.077 278 V CA -0.517 61.833 62.300 0.085 0.000 0.910 278 V CB 1.823 33.704 31.823 0.095 0.000 1.008 278 V HN 0.924 nan 8.190 nan 0.000 0.424 279 G N 1.020 109.908 108.800 0.147 0.000 2.692 279 G HA2 0.882 4.841 3.960 -0.001 0.000 0.291 279 G HA3 0.882 4.841 3.960 -0.001 0.000 0.291 279 G C -0.674 174.323 174.900 0.162 0.000 1.423 279 G CA -0.107 45.098 45.100 0.175 0.000 0.843 279 G HN 1.265 nan 8.290 nan 0.000 0.486 280 G N -1.297 107.599 108.800 0.160 0.000 2.506 280 G HA2 0.598 4.558 3.960 -0.001 0.000 0.292 280 G HA3 0.598 4.558 3.960 -0.001 0.000 0.292 280 G C -2.242 172.728 174.900 0.117 0.000 1.425 280 G CA -0.525 44.658 45.100 0.137 0.000 0.788 280 G HN 0.832 nan 8.290 nan 0.000 0.490 281 I N 0.138 120.764 120.570 0.095 0.000 2.686 281 I HA 0.825 4.995 4.170 -0.001 0.000 0.295 281 I C -0.111 176.014 176.117 0.013 0.000 1.114 281 I CA -0.353 60.986 61.300 0.065 0.000 1.038 281 I CB 2.242 40.293 38.000 0.085 0.000 1.238 281 I HN 1.133 nan 8.210 nan 0.000 0.420 282 A N 4.101 126.891 122.820 -0.049 0.000 2.572 282 A HA 0.865 5.184 4.320 -0.001 0.000 0.295 282 A C -1.650 175.778 177.584 -0.261 0.000 1.072 282 A CA -0.344 51.590 52.037 -0.172 0.000 0.691 282 A CB 1.765 20.733 19.000 -0.052 0.000 1.291 282 A HN 0.575 nan 8.150 nan 0.000 0.404 283 D N -0.849 119.230 120.400 -0.536 0.000 2.713 283 D HA 0.536 5.176 4.640 -0.001 0.000 0.306 283 D C -1.412 174.647 176.300 -0.402 0.000 1.299 283 D CA 0.026 53.779 54.000 -0.412 0.000 0.823 283 D CB 1.526 42.147 40.800 -0.299 0.000 1.353 283 D HN 0.809 nan 8.370 nan 0.000 0.447 284 N N -1.442 117.189 118.700 -0.115 0.000 2.774 284 N HA 0.334 5.074 4.740 -0.001 0.000 0.264 284 N C -0.604 174.981 175.510 0.125 0.000 1.415 284 N CA -0.598 52.484 53.050 0.055 0.000 0.815 284 N CB 0.697 39.223 38.487 0.065 0.000 1.514 284 N HN 0.192 nan 8.380 nan 0.000 0.523 285 D N -0.515 119.989 120.400 0.174 0.000 2.319 285 D HA 0.113 4.753 4.640 -0.001 0.000 0.230 285 D C 0.028 176.390 176.300 0.104 0.000 1.094 285 D CA -0.173 53.914 54.000 0.145 0.000 0.856 285 D CB -0.285 40.605 40.800 0.150 0.000 0.915 285 D HN 0.446 nan 8.370 nan 0.000 0.517 286 L N 0.907 122.183 121.223 0.090 0.000 2.473 286 L HA 0.120 4.460 4.340 -0.001 0.000 0.268 286 L C -0.521 176.381 176.870 0.052 0.000 1.215 286 L CA -1.402 53.484 54.840 0.076 0.000 0.823 286 L CB 0.274 42.376 42.059 0.072 0.000 1.099 286 L HN -0.140 nan 8.230 nan 0.000 0.483 287 P HA -0.228 nan 4.420 nan 0.000 0.214 287 P C 0.927 178.240 177.300 0.021 0.000 1.163 287 P CA 1.942 65.060 63.100 0.029 0.000 0.889 287 P CB -0.039 31.674 31.700 0.023 0.000 0.790 288 N N 0.242 118.950 118.700 0.013 0.000 2.106 288 N HA -0.097 4.642 4.740 -0.001 0.000 0.188 288 N C 0.248 175.757 175.510 -0.003 0.000 1.029 288 N CA 0.694 53.744 53.050 0.001 0.000 0.848 288 N CB -0.964 37.517 38.487 -0.010 0.000 1.007 288 N HN -0.125 nan 8.380 nan 0.000 0.423 289 S N 1.337 117.035 115.700 -0.004 0.000 3.480 289 S HA -0.081 4.389 4.470 -0.001 0.000 0.411 289 S C -0.779 173.820 174.600 -0.002 0.000 1.164 289 S CA 0.482 58.674 58.200 -0.013 0.000 1.084 289 S CB -0.655 62.540 63.200 -0.008 0.000 0.759 289 S HN 0.419 nan 8.310 nan 0.000 0.515 290 D N 2.213 122.602 120.400 -0.017 0.000 2.229 290 D HA 0.354 4.994 4.640 -0.001 0.000 0.249 290 D C 0.241 176.542 176.300 0.002 0.000 1.027 290 D CA -0.676 53.327 54.000 0.006 0.000 0.923 290 D CB 0.534 41.334 40.800 -0.000 0.000 1.174 290 D HN 0.446 nan 8.370 nan 0.000 0.443 291 M N 2.320 121.944 119.600 0.040 0.000 2.238 291 M HA 0.160 4.640 4.480 -0.001 0.000 0.350 291 M C -0.659 175.681 176.300 0.066 0.000 1.321 291 M CA -0.481 54.838 55.300 0.031 0.000 1.097 291 M CB 0.453 33.085 32.600 0.053 0.000 1.713 291 M HN 0.385 nan 8.290 nan 0.000 0.455 292 V N 2.940 122.858 119.914 0.006 0.000 2.863 292 V HA 1.005 5.125 4.120 -0.001 0.000 0.307 292 V C -0.259 175.859 176.094 0.039 0.000 1.061 292 V CA -0.517 61.789 62.300 0.010 0.000 1.024 292 V CB 0.938 32.725 31.823 -0.059 0.000 1.049 292 V HN 1.025 nan 8.190 nan 0.000 0.471 293 A N 2.568 125.415 122.820 0.045 0.000 2.610 293 A HA 0.878 5.197 4.320 -0.001 0.000 0.291 293 A C -1.399 176.266 177.584 0.134 0.000 1.086 293 A CA -0.093 51.988 52.037 0.074 0.000 0.677 293 A CB 1.963 21.001 19.000 0.063 0.000 1.278 293 A HN 1.466 nan 8.150 nan 0.000 0.414 294 D N -1.162 119.385 120.400 0.244 0.000 2.615 294 D HA 0.677 5.317 4.640 -0.001 0.000 0.267 294 D C -1.462 175.100 176.300 0.436 0.000 1.236 294 D CA -0.420 53.823 54.000 0.404 0.000 0.839 294 D CB 1.274 42.227 40.800 0.255 0.000 1.380 294 D HN 1.084 nan 8.370 nan 0.000 0.433 295 L N -0.142 121.367 121.223 0.478 0.000 2.614 295 L HA 0.797 5.137 4.340 -0.001 0.000 0.264 295 L C -0.530 176.275 176.870 -0.107 0.000 0.940 295 L CA 0.520 55.481 54.840 0.202 0.000 0.903 295 L CB 1.407 43.531 42.059 0.108 0.000 1.306 295 L HN 1.013 nan 8.230 nan 0.000 0.410 296 G N 2.615 111.161 108.800 -0.423 0.000 2.570 296 G HA2 0.621 4.581 3.960 -0.001 0.000 0.310 296 G HA3 0.621 4.581 3.960 -0.001 0.000 0.310 296 G C -1.672 172.884 174.900 -0.572 0.000 1.266 296 G CA 0.077 44.647 45.100 -0.882 0.000 0.825 296 G HN 1.131 nan 8.290 nan 0.000 0.483 297 V N -2.121 117.420 119.914 -0.621 0.000 2.680 297 V HA 0.863 4.983 4.120 -0.001 0.000 0.309 297 V C -0.703 175.006 176.094 -0.642 0.000 1.052 297 V CA -1.181 60.813 62.300 -0.509 0.000 0.908 297 V CB 1.584 33.111 31.823 -0.493 0.000 1.001 297 V HN 0.716 nan 8.190 nan 0.000 0.431 298 K N 3.013 123.109 120.400 -0.507 0.000 2.259 298 K HA 0.786 5.105 4.320 -0.001 0.000 0.252 298 K C -1.788 174.554 176.600 -0.430 0.000 0.936 298 K CA -0.377 55.671 56.287 -0.399 0.000 0.810 298 K CB 2.111 34.529 32.500 -0.137 0.000 1.143 298 K HN 0.611 nan 8.250 nan 0.000 0.427 299 F N 1.293 121.156 119.950 -0.145 0.000 2.551 299 F HA 0.483 5.010 4.527 0.001 0.000 0.316 299 F C 0.010 175.497 175.800 -0.522 0.000 1.089 299 F CA -0.992 56.783 58.000 -0.375 0.000 0.915 299 F CB 1.687 40.416 39.000 -0.452 0.000 1.186 299 F HN 0.118 nan 8.300 nan 0.000 0.456 300 K N 2.244 122.386 120.400 -0.429 0.000 2.318 300 K HA 0.745 5.065 4.320 -0.001 0.000 0.249 300 K C -1.559 174.688 176.600 -0.588 0.000 0.942 300 K CA -0.615 55.450 56.287 -0.370 0.000 0.808 300 K CB 2.430 34.830 32.500 -0.166 0.000 1.189 300 K HN 0.395 nan 8.250 nan 0.000 0.428 301 F N 0.000 119.958 119.950 0.014 0.000 2.286 301 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 301 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 301 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 301 F HN 0.000 nan 8.300 nan 0.000 0.574