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 3iek_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIVPFGAAR EVTGSAHLLL AGGRRVLLDC GMFQGKEEAR NHAPFGFDPK DATA SEQUENCE EVDAVLLTHA HLDHVGRLPK LFREGYRGPV YATRATVLLM EIVLEDALKV DATA SEQUENCE MDEPFFGPED VEEALGHLRP LEYGEWLRLG ALSLAFGQAG HLPGSAFVVA DATA SEQUENCE QGEGRTLVYS GDLGNREKDV LPDPSLPPLA DLVLAEGTYG DRPHRPYRET DATA SEQUENCE VREFLEILEK TLSQGGKVLI PTFAVERAQE ILYVLYTHGH RLPRAPIYLD DATA SEQUENCE SPMAGRVLSL YPRLVRYFSE EVQAHFLQGK NPFRPAGLEV VEHTEASKAL DATA SEQUENCE NRAPGPMVVL AGSGMLAGGR ILHHLKHGLS DPRNALVFVG YQPQGGLGAE DATA SEQUENCE IIARPPAVRI LGEEVPLRAS VHTLGGFSGH AGQDELLDWL QGEPRVVLVH DATA SEQUENCE GEEEKLLALG KLLALRGQEV SLARFGEGVP V 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 R N 2.425 122.914 120.500 -0.018 0.000 2.740 2 R HA 0.803 5.148 4.340 0.009 0.000 0.273 2 R C -1.802 174.472 176.300 -0.043 0.000 0.998 2 R CA -0.860 55.222 56.100 -0.030 0.000 0.900 2 R CB 2.741 33.022 30.300 -0.031 0.000 1.223 2 R HN 0.632 nan 8.270 nan 0.000 0.466 3 I N 1.488 122.022 120.570 -0.061 0.000 2.466 3 I HA 0.361 4.537 4.170 0.009 0.000 0.289 3 I C -1.442 174.601 176.117 -0.124 0.000 1.026 3 I CA -0.649 60.601 61.300 -0.083 0.000 1.078 3 I CB 2.150 40.100 38.000 -0.084 0.000 1.249 3 I HN 0.303 nan 8.210 nan 0.000 0.429 4 V N 9.297 129.116 119.914 -0.159 0.000 2.357 4 V HA 0.501 4.627 4.120 0.009 0.000 0.284 4 V C -2.361 173.473 176.094 -0.433 0.000 1.018 4 V CA -1.727 60.377 62.300 -0.327 0.000 0.841 4 V CB 1.301 32.896 31.823 -0.381 0.000 0.991 4 V HN 0.626 nan 8.190 nan 0.000 0.437 5 P HA 0.281 nan 4.420 nan 0.000 0.276 5 P C -0.511 176.383 177.300 -0.678 0.000 1.253 5 P CA 0.126 63.116 63.100 -0.183 0.000 0.766 5 P CB 0.180 31.847 31.700 -0.056 0.000 0.845 6 F N 2.875 122.667 119.950 -0.264 0.000 2.850 6 F HA 0.542 5.074 4.527 0.008 0.000 0.329 6 F C 1.090 176.975 175.800 0.143 0.000 1.182 6 F CA 0.060 57.874 58.000 -0.310 0.000 1.270 6 F CB 0.583 39.561 39.000 -0.037 0.000 0.979 6 F HN 0.403 nan 8.300 nan 0.000 0.506 7 G N -1.400 107.567 108.800 0.278 0.000 2.325 7 G HA2 0.491 4.457 3.960 0.009 0.000 0.297 7 G HA3 0.491 4.457 3.960 0.009 0.000 0.297 7 G C -0.034 175.004 174.900 0.231 0.000 1.448 7 G CA -0.088 45.207 45.100 0.326 0.000 0.838 7 G HN 0.686 nan 8.290 nan 0.000 0.579 8 A N -1.970 120.990 122.820 0.233 0.000 2.826 8 A HA 0.246 4.572 4.320 0.009 0.000 0.274 8 A C 1.146 178.867 177.584 0.228 0.000 1.443 8 A CA 1.881 54.037 52.037 0.199 0.000 0.833 8 A CB -1.545 17.601 19.000 0.243 0.000 1.023 8 A HN 2.621 nan 8.150 nan 0.000 0.600 9 A N -0.631 122.341 122.820 0.253 0.000 2.316 9 A HA 0.645 4.971 4.320 0.009 0.000 0.311 9 A C 1.112 178.775 177.584 0.132 0.000 1.339 9 A CA 0.406 52.563 52.037 0.199 0.000 0.960 9 A CB -0.097 19.052 19.000 0.249 0.000 1.152 9 A HN 1.485 nan 8.150 nan 0.000 0.547 10 R N -0.153 120.401 120.500 0.089 0.000 3.770 10 R HA -0.212 4.134 4.340 0.009 0.000 0.305 10 R C -0.026 176.291 176.300 0.029 0.000 1.184 10 R CA 1.884 58.013 56.100 0.047 0.000 0.823 10 R CB -2.168 28.155 30.300 0.039 0.000 1.285 10 R HN 1.022 nan 8.270 nan 0.000 0.499 11 E N -2.249 117.971 120.200 0.033 0.000 2.423 11 E HA 0.409 4.764 4.350 0.009 0.000 0.280 11 E C 0.277 176.826 176.600 -0.085 0.000 1.030 11 E CA -0.522 55.877 56.400 -0.002 0.000 0.812 11 E CB 1.173 30.905 29.700 0.053 0.000 1.313 11 E HN 0.024 nan 8.360 nan 0.000 0.456 12 V N -1.993 117.813 119.914 -0.181 0.000 3.650 12 V HA 0.171 4.296 4.120 0.009 0.000 0.271 12 V C 0.636 176.517 176.094 -0.356 0.000 1.281 12 V CA 1.235 63.236 62.300 -0.498 0.000 1.120 12 V CB -0.504 31.035 31.823 -0.473 0.000 0.856 12 V HN 0.743 nan 8.190 nan 0.000 0.443 13 T N -3.623 110.884 114.554 -0.077 0.000 2.940 13 T HA 0.693 5.049 4.350 0.009 0.000 0.288 13 T C 0.969 175.601 174.700 -0.113 0.000 1.045 13 T CA 0.178 62.264 62.100 -0.023 0.000 1.018 13 T CB 1.279 70.186 68.868 0.064 0.000 1.151 13 T HN 1.593 nan 8.240 nan 0.000 0.529 14 G N 0.609 109.174 108.800 -0.391 0.000 2.143 14 G HA2 -0.243 3.722 3.960 0.009 0.000 0.249 14 G HA3 -0.243 3.722 3.960 0.009 0.000 0.249 14 G C 0.207 174.804 174.900 -0.505 0.000 0.981 14 G CA -0.004 44.530 45.100 -0.944 0.000 0.665 14 G HN 1.107 nan 8.290 nan 0.000 0.528 15 S N 0.477 115.979 115.700 -0.330 0.000 2.673 15 S HA 0.445 4.921 4.470 0.009 0.000 0.308 15 S C 0.563 174.926 174.600 -0.394 0.000 1.246 15 S CA 1.019 59.021 58.200 -0.330 0.000 1.077 15 S CB 0.801 63.733 63.200 -0.446 0.000 0.814 15 S HN 1.954 nan 8.310 nan 0.000 0.503 16 A N 4.646 127.082 122.820 -0.640 0.000 2.521 16 A HA 0.521 4.847 4.320 0.009 0.000 0.298 16 A C -1.209 175.958 177.584 -0.694 0.000 1.044 16 A CA -0.797 50.982 52.037 -0.430 0.000 0.911 16 A CB 0.930 19.891 19.000 -0.065 0.000 1.376 16 A HN 0.807 nan 8.150 nan 0.000 0.392 17 H N 2.381 121.351 119.070 -0.167 0.000 2.744 17 H HA 0.451 5.012 4.556 0.009 0.000 0.339 17 H C -1.308 173.884 175.328 -0.227 0.000 1.004 17 H CA -0.689 55.228 56.048 -0.219 0.000 1.257 17 H CB 2.002 31.521 29.762 -0.405 0.000 1.552 17 H HN 0.543 nan 8.280 nan 0.000 0.522 18 L N 4.419 125.592 121.223 -0.084 0.000 2.260 18 L HA 0.195 4.540 4.340 0.009 0.000 0.289 18 L C -0.738 176.062 176.870 -0.117 0.000 1.057 18 L CA -0.599 54.131 54.840 -0.184 0.000 0.811 18 L CB 0.428 42.336 42.059 -0.252 0.000 1.184 18 L HN 0.415 nan 8.230 nan 0.000 0.429 19 L N 6.654 127.811 121.223 -0.110 0.000 2.265 19 L HA 0.481 4.827 4.340 0.009 0.000 0.288 19 L C -1.118 175.717 176.870 -0.058 0.000 1.058 19 L CA 0.143 54.943 54.840 -0.067 0.000 0.809 19 L CB 0.672 42.707 42.059 -0.040 0.000 1.179 19 L HN 0.529 nan 8.230 nan 0.000 0.429 20 L N 6.447 127.645 121.223 -0.042 0.000 2.316 20 L HA 0.878 5.223 4.340 0.009 0.000 0.280 20 L C -0.435 176.425 176.870 -0.017 0.000 1.006 20 L CA -0.430 54.392 54.840 -0.029 0.000 0.836 20 L CB 1.310 43.355 42.059 -0.024 0.000 1.221 20 L HN 0.824 nan 8.230 nan 0.000 0.418 21 A N 1.939 124.752 122.820 -0.011 0.000 2.547 21 A HA 0.632 4.957 4.320 0.009 0.000 0.298 21 A C 0.238 177.821 177.584 -0.001 0.000 1.062 21 A CA 0.026 52.060 52.037 -0.004 0.000 0.748 21 A CB 1.449 20.449 19.000 -0.000 0.000 1.288 21 A HN 0.952 nan 8.150 nan 0.000 0.396 22 G N 0.840 109.640 108.800 -0.001 0.000 2.333 22 G HA2 0.222 4.187 3.960 0.009 0.000 0.296 22 G HA3 0.222 4.187 3.960 0.009 0.000 0.296 22 G C 1.795 176.696 174.900 0.002 0.000 1.059 22 G CA 1.427 46.527 45.100 0.000 0.000 1.050 22 G HN 2.947 nan 8.290 nan 0.000 0.508 23 G N -1.427 107.374 108.800 0.002 0.000 2.200 23 G HA2 -0.332 3.634 3.960 0.009 0.000 0.268 23 G HA3 -0.332 3.634 3.960 0.009 0.000 0.268 23 G C 0.674 175.577 174.900 0.005 0.000 0.986 23 G CA 1.368 46.470 45.100 0.004 0.000 0.677 23 G HN 0.981 nan 8.290 nan 0.000 0.532 24 R N -0.359 120.143 120.500 0.003 0.000 2.732 24 R HA 0.671 5.017 4.340 0.009 0.000 0.278 24 R C 0.154 176.450 176.300 -0.007 0.000 0.976 24 R CA -0.766 55.337 56.100 0.005 0.000 0.963 24 R CB 1.087 31.393 30.300 0.010 0.000 1.150 24 R HN 0.373 nan 8.270 nan 0.000 0.478 25 R N 0.826 121.319 120.500 -0.012 0.000 2.435 25 R HA 0.430 4.776 4.340 0.009 0.000 0.308 25 R C -0.907 175.358 176.300 -0.059 0.000 0.975 25 R CA -0.666 55.406 56.100 -0.047 0.000 0.867 25 R CB 1.859 32.126 30.300 -0.055 0.000 1.171 25 R HN 0.192 nan 8.270 nan 0.000 0.470 26 V N 4.541 124.412 119.914 -0.071 0.000 2.409 26 V HA 0.270 4.396 4.120 0.009 0.000 0.291 26 V C -0.413 175.606 176.094 -0.125 0.000 1.020 26 V CA -0.932 61.329 62.300 -0.065 0.000 0.848 26 V CB 1.659 33.472 31.823 -0.017 0.000 0.990 26 V HN 0.515 nan 8.190 nan 0.000 0.430 27 L N 6.747 127.865 121.223 -0.176 0.000 2.281 27 L HA 0.474 4.819 4.340 0.009 0.000 0.285 27 L C -0.384 176.424 176.870 -0.103 0.000 1.074 27 L CA 0.303 55.004 54.840 -0.233 0.000 0.817 27 L CB 0.672 42.520 42.059 -0.352 0.000 1.168 27 L HN 0.530 nan 8.230 nan 0.000 0.434 28 L N 5.791 126.964 121.223 -0.084 0.000 2.264 28 L HA 0.436 4.781 4.340 0.009 0.000 0.287 28 L C -0.668 176.220 176.870 0.030 0.000 1.039 28 L CA -0.753 54.103 54.840 0.027 0.000 0.829 28 L CB 0.532 42.569 42.059 -0.037 0.000 1.211 28 L HN 0.679 nan 8.230 nan 0.000 0.427 29 D N 1.111 121.577 120.400 0.110 0.000 10.806 29 D HA -0.230 4.416 4.640 0.009 0.000 0.351 29 D C -0.738 175.543 176.300 -0.032 0.000 3.130 29 D CA 0.385 54.431 54.000 0.078 0.000 2.646 29 D CB -0.116 40.761 40.800 0.130 0.000 1.204 29 D HN 0.714 nan 8.370 nan 0.000 0.941 30 C N 2.537 121.825 119.300 -0.019 0.000 3.392 30 C HA 0.581 5.047 4.460 0.009 0.000 0.217 30 C C 0.530 175.532 174.990 0.021 0.000 1.222 30 C CA 0.456 59.478 59.018 0.006 0.000 1.200 30 C CB -0.594 27.152 27.740 0.011 0.000 1.818 30 C HN 0.652 nan 8.230 nan 0.000 0.586 31 G N 3.075 111.829 108.800 -0.077 0.000 2.451 31 G HA2 0.587 4.552 3.960 0.009 0.000 0.303 31 G HA3 0.587 4.552 3.960 0.009 0.000 0.303 31 G C -0.154 174.655 174.900 -0.153 0.000 1.166 31 G CA -0.565 44.485 45.100 -0.082 0.000 0.884 31 G HN 0.862 nan 8.290 nan 0.000 0.514 32 M N -0.107 119.462 119.600 -0.052 0.000 2.283 32 M HA 0.680 5.166 4.480 0.009 0.000 0.314 32 M C -1.127 175.058 176.300 -0.191 0.000 1.153 32 M CA -0.384 54.863 55.300 -0.088 0.000 1.084 32 M CB 0.956 33.654 32.600 0.163 0.000 1.468 32 M HN 0.212 nan 8.290 nan 0.000 0.474 33 F N 0.974 120.904 119.950 -0.034 0.000 2.375 33 F HA 0.454 4.986 4.527 0.008 0.000 0.333 33 F C 0.451 176.250 175.800 -0.002 0.000 1.104 33 F CA -0.038 57.945 58.000 -0.028 0.000 1.149 33 F CB 1.221 40.178 39.000 -0.072 0.000 1.190 33 F HN 0.631 nan 8.300 nan 0.000 0.533 34 Q N 0.311 120.232 119.800 0.202 0.000 2.587 34 Q HA 0.626 4.972 4.340 0.009 0.000 0.293 34 Q C 0.431 176.504 176.000 0.121 0.000 1.083 34 Q CA -0.606 55.284 55.803 0.144 0.000 0.792 34 Q CB 2.226 31.037 28.738 0.120 0.000 1.484 34 Q HN 0.860 nan 8.270 nan 0.000 0.446 35 G N 1.149 110.014 108.800 0.109 0.000 2.583 35 G HA2 -0.343 3.622 3.960 0.009 0.000 0.292 35 G HA3 -0.343 3.622 3.960 0.009 0.000 0.292 35 G C 0.516 175.450 174.900 0.056 0.000 1.203 35 G CA 0.400 45.551 45.100 0.086 0.000 0.987 35 G HN 0.546 nan 8.290 nan 0.000 0.554 36 K N 1.226 121.647 120.400 0.035 0.000 2.281 36 K HA -0.056 4.269 4.320 0.009 0.000 0.203 36 K C 1.974 178.560 176.600 -0.025 0.000 1.046 36 K CA 1.682 57.970 56.287 0.002 0.000 0.938 36 K CB -0.168 32.328 32.500 -0.007 0.000 0.737 36 K HN 0.593 nan 8.250 nan 0.000 0.458 37 E N 0.764 120.955 120.200 -0.015 0.000 2.479 37 E HA -0.029 4.327 4.350 0.009 0.000 0.193 37 E C 1.479 178.049 176.600 -0.051 0.000 1.049 37 E CA -0.027 56.322 56.400 -0.084 0.000 0.870 37 E CB 0.165 29.812 29.700 -0.089 0.000 0.944 37 E HN 0.216 nan 8.360 nan 0.000 0.492 38 E N 1.485 121.700 120.200 0.024 0.000 2.113 38 E HA -0.263 4.092 4.350 0.009 0.000 0.210 38 E C 1.859 178.473 176.600 0.024 0.000 1.040 38 E CA 1.599 58.032 56.400 0.055 0.000 0.847 38 E CB -0.089 29.653 29.700 0.069 0.000 0.755 38 E HN 0.262 nan 8.360 nan 0.000 0.459 39 A N 1.065 123.872 122.820 -0.021 0.000 2.032 39 A HA -0.218 4.108 4.320 0.009 0.000 0.221 39 A C 2.097 179.655 177.584 -0.043 0.000 1.165 39 A CA 1.538 53.553 52.037 -0.036 0.000 0.645 39 A CB -0.552 18.383 19.000 -0.109 0.000 0.807 39 A HN 0.182 nan 8.150 nan 0.000 0.453 40 R N -0.453 119.949 120.500 -0.163 0.000 2.241 40 R HA -0.114 4.231 4.340 0.009 0.000 0.224 40 R C 1.401 177.619 176.300 -0.136 0.000 1.101 40 R CA 1.308 57.246 56.100 -0.269 0.000 0.995 40 R CB -0.466 29.382 30.300 -0.753 0.000 0.870 40 R HN 0.733 nan 8.270 nan 0.000 0.463 41 N N -0.535 118.072 118.700 -0.155 0.000 2.453 41 N HA -0.124 4.621 4.740 0.009 0.000 0.183 41 N C 0.773 175.916 175.510 -0.612 0.000 1.041 41 N CA 0.635 53.339 53.050 -0.576 0.000 0.900 41 N CB 0.025 37.726 38.487 -1.309 0.000 0.961 41 N HN 0.323 nan 8.380 nan 0.000 0.443 42 H N -0.477 118.413 119.070 -0.299 0.000 2.553 42 H HA 0.349 4.911 4.556 0.009 0.000 0.265 42 H C 0.440 175.682 175.328 -0.145 0.000 0.964 42 H CA 0.018 55.979 56.048 -0.144 0.000 1.156 42 H CB 0.307 30.027 29.762 -0.071 0.000 1.411 42 H HN 0.140 nan 8.280 nan 0.000 0.558 43 A N 1.087 123.854 122.820 -0.088 0.000 2.252 43 A HA 0.458 4.784 4.320 0.009 0.000 0.305 43 A C -2.080 175.397 177.584 -0.178 0.000 1.097 43 A CA -1.543 50.428 52.037 -0.109 0.000 0.849 43 A CB 0.243 19.168 19.000 -0.125 0.000 1.142 43 A HN 0.033 nan 8.150 nan 0.000 0.499 44 P HA 0.150 nan 4.420 nan 0.000 0.270 44 P C 0.046 177.239 177.300 -0.178 0.000 1.223 44 P CA 0.022 63.033 63.100 -0.148 0.000 0.785 44 P CB 0.182 31.850 31.700 -0.052 0.000 0.923 45 F N 0.631 120.422 119.950 -0.265 0.000 2.206 45 F HA 0.076 4.609 4.527 0.009 0.000 0.298 45 F C 2.119 177.726 175.800 -0.322 0.000 1.090 45 F CA 2.200 59.937 58.000 -0.438 0.000 1.323 45 F CB -0.690 37.552 39.000 -1.263 0.000 1.028 45 F HN 0.570 nan 8.300 nan 0.000 0.492 46 G N -0.792 107.922 108.800 -0.143 0.000 2.192 46 G HA2 -0.197 3.768 3.960 0.009 0.000 0.193 46 G HA3 -0.197 3.768 3.960 0.009 0.000 0.193 46 G C 0.052 174.882 174.900 -0.118 0.000 0.999 46 G CA -0.079 45.050 45.100 0.049 0.000 0.659 46 G HN 0.409 nan 8.290 nan 0.000 0.503 47 F N -0.870 118.859 119.950 -0.367 0.000 2.685 47 F HA 0.789 5.319 4.527 0.004 0.000 0.315 47 F C -0.929 174.754 175.800 -0.195 0.000 1.126 47 F CA -1.946 55.854 58.000 -0.333 0.000 0.950 47 F CB 0.940 39.584 39.000 -0.592 0.000 1.360 47 F HN -0.090 nan 8.300 nan 0.000 0.469 48 D N 2.107 122.532 120.400 0.042 0.000 2.339 48 D HA 0.339 4.985 4.640 0.009 0.000 0.241 48 D C -1.872 174.429 176.300 0.000 0.000 1.183 48 D CA -2.183 51.803 54.000 -0.024 0.000 0.859 48 D CB 1.655 42.468 40.800 0.021 0.000 1.067 48 D HN 0.227 nan 8.370 nan 0.000 0.484 49 P HA -0.127 nan 4.420 nan 0.000 0.218 49 P C 0.872 178.174 177.300 0.003 0.000 1.148 49 P CA 1.268 64.269 63.100 -0.165 0.000 0.822 49 P CB 0.310 31.860 31.700 -0.250 0.000 0.784 50 K N -0.578 119.831 120.400 0.015 0.000 2.362 50 K HA -0.087 4.239 4.320 0.009 0.000 0.200 50 K C 1.285 177.918 176.600 0.055 0.000 1.046 50 K CA 0.786 57.096 56.287 0.038 0.000 0.952 50 K CB -0.124 32.381 32.500 0.010 0.000 0.753 50 K HN 0.177 nan 8.250 nan 0.000 0.466 51 E N 0.553 120.786 120.200 0.055 0.000 2.474 51 E HA 0.034 4.390 4.350 0.009 0.000 0.195 51 E C -0.114 176.517 176.600 0.051 0.000 1.039 51 E CA 0.099 56.528 56.400 0.048 0.000 0.881 51 E CB 0.407 30.129 29.700 0.038 0.000 0.970 51 E HN -0.040 nan 8.360 nan 0.000 0.486 52 V N 2.662 122.622 119.914 0.076 0.000 2.555 52 V HA -0.005 4.121 4.120 0.009 0.000 0.286 52 V C 1.233 177.446 176.094 0.199 0.000 1.044 52 V CA 0.129 62.450 62.300 0.035 0.000 1.026 52 V CB 1.261 32.966 31.823 -0.197 0.000 0.981 52 V HN 0.047 nan 8.190 nan 0.000 0.480 53 D N 2.847 123.319 120.400 0.119 0.000 2.240 53 D HA 0.277 4.923 4.640 0.009 0.000 0.206 53 D C 0.562 176.989 176.300 0.212 0.000 0.963 53 D CA 1.250 55.333 54.000 0.138 0.000 0.863 53 D CB 0.901 41.747 40.800 0.076 0.000 0.973 53 D HN 0.685 nan 8.370 nan 0.000 0.501 54 A N -0.199 122.739 122.820 0.197 0.000 2.601 54 A HA 0.547 4.873 4.320 0.009 0.000 0.291 54 A C -1.581 176.070 177.584 0.112 0.000 1.075 54 A CA -0.557 51.633 52.037 0.254 0.000 0.671 54 A CB 1.493 20.672 19.000 0.299 0.000 1.277 54 A HN -0.112 nan 8.150 nan 0.000 0.417 55 V N 0.446 120.448 119.914 0.146 0.000 2.709 55 V HA 0.658 4.783 4.120 0.009 0.000 0.308 55 V C -1.261 174.946 176.094 0.187 0.000 1.062 55 V CA -0.448 61.882 62.300 0.049 0.000 0.901 55 V CB 1.581 33.364 31.823 -0.067 0.000 1.003 55 V HN 0.736 nan 8.190 nan 0.000 0.425 56 L N 4.860 126.191 121.223 0.180 0.000 2.362 56 L HA 0.628 4.974 4.340 0.009 0.000 0.275 56 L C -0.615 176.434 176.870 0.299 0.000 0.998 56 L CA -0.082 54.935 54.840 0.294 0.000 0.820 56 L CB 1.832 44.039 42.059 0.247 0.000 1.270 56 L HN 0.445 nan 8.230 nan 0.000 0.415 57 L N 2.093 123.505 121.223 0.316 0.000 2.313 57 L HA 0.428 4.773 4.340 0.009 0.000 0.283 57 L C 1.159 178.071 176.870 0.070 0.000 1.013 57 L CA -0.419 54.525 54.840 0.174 0.000 0.816 57 L CB 1.831 43.944 42.059 0.089 0.000 1.236 57 L HN 0.805 nan 8.230 nan 0.000 0.419 58 T N -2.410 112.174 114.554 0.049 0.000 2.985 58 T HA 0.010 4.366 4.350 0.009 0.000 0.266 58 T C 0.497 175.100 174.700 -0.162 0.000 1.076 58 T CA 0.681 62.715 62.100 -0.111 0.000 1.135 58 T CB -0.192 68.692 68.868 0.027 0.000 0.890 58 T HN 0.774 nan 8.240 nan 0.000 0.480 59 H N -2.634 116.343 119.070 -0.155 0.000 2.950 59 H HA 0.579 5.141 4.556 0.010 0.000 0.307 59 H C 0.190 175.440 175.328 -0.130 0.000 1.403 59 H CA -0.464 55.450 56.048 -0.223 0.000 1.145 59 H CB 1.107 30.693 29.762 -0.292 0.000 1.844 59 H HN -0.002 nan 8.280 nan 0.000 0.515 60 A N 0.410 123.233 122.820 0.005 0.000 2.238 60 A HA 0.042 4.368 4.320 0.009 0.000 0.208 60 A C 0.464 178.135 177.584 0.145 0.000 1.177 60 A CA -0.022 52.026 52.037 0.019 0.000 0.804 60 A CB -1.248 17.735 19.000 -0.028 0.000 0.823 60 A HN 0.656 nan 8.150 nan 0.000 0.482 61 H N -1.392 117.841 119.070 0.272 0.000 2.948 61 H HA 0.060 4.622 4.556 0.009 0.000 0.351 61 H C 1.264 176.686 175.328 0.157 0.000 1.079 61 H CA -0.488 55.692 56.048 0.220 0.000 1.407 61 H CB 0.738 30.721 29.762 0.368 0.000 1.373 61 H HN 0.199 nan 8.280 nan 0.000 0.605 62 L N 2.237 123.615 121.223 0.259 0.000 2.127 62 L HA -0.194 4.151 4.340 0.009 0.000 0.211 62 L C 1.946 178.925 176.870 0.180 0.000 1.089 62 L CA 1.737 56.689 54.840 0.187 0.000 0.757 62 L CB -0.530 41.618 42.059 0.148 0.000 0.899 62 L HN 0.790 nan 8.230 nan 0.000 0.434 63 D N -3.105 117.423 120.400 0.215 0.000 2.352 63 D HA -0.156 4.489 4.640 0.009 0.000 0.232 63 D C 1.305 177.682 176.300 0.129 0.000 1.055 63 D CA 0.771 54.872 54.000 0.170 0.000 0.891 63 D CB -0.275 40.643 40.800 0.198 0.000 0.897 63 D HN 0.545 nan 8.370 nan 0.000 0.529 64 H N -0.728 118.364 119.070 0.038 0.000 3.457 64 H HA 0.113 4.674 4.556 0.010 0.000 0.255 64 H C 1.559 176.869 175.328 -0.030 0.000 1.082 64 H CA 0.686 56.703 56.048 -0.052 0.000 1.189 64 H CB 1.709 31.276 29.762 -0.326 0.000 1.511 64 H HN 0.167 nan 8.280 nan 0.000 0.527 65 V N -3.144 116.836 119.914 0.111 0.000 3.485 65 V HA 0.413 4.539 4.120 0.009 0.000 0.280 65 V C 2.003 178.151 176.094 0.090 0.000 1.495 65 V CA 0.799 63.147 62.300 0.080 0.000 1.018 65 V CB 0.268 32.128 31.823 0.062 0.000 0.818 65 V HN 0.197 nan 8.190 nan 0.000 0.436 66 G N 1.000 109.881 108.800 0.134 0.000 2.479 66 G HA2 -0.191 3.774 3.960 0.009 0.000 0.220 66 G HA3 -0.191 3.774 3.960 0.009 0.000 0.220 66 G C 1.610 176.692 174.900 0.302 0.000 1.115 66 G CA 0.996 46.227 45.100 0.218 0.000 0.757 66 G HN 0.524 nan 8.290 nan 0.000 0.560 67 R N -0.938 119.707 120.500 0.242 0.000 2.334 67 R HA 0.260 4.606 4.340 0.009 0.000 0.216 67 R C 2.014 178.474 176.300 0.267 0.000 0.905 67 R CA -0.407 55.905 56.100 0.353 0.000 1.064 67 R CB -0.070 30.415 30.300 0.307 0.000 1.046 67 R HN 0.296 nan 8.270 nan 0.000 0.508 68 L N 2.018 123.315 121.223 0.124 0.000 2.043 68 L HA -0.113 4.233 4.340 0.009 0.000 0.212 68 L C -1.067 175.890 176.870 0.145 0.000 1.075 68 L CA 2.111 57.024 54.840 0.121 0.000 0.752 68 L CB -0.694 41.426 42.059 0.103 0.000 0.891 68 L HN 0.006 nan 8.230 nan 0.000 0.432 69 P HA -0.206 nan 4.420 nan 0.000 0.218 69 P C 1.422 178.718 177.300 -0.008 0.000 1.148 69 P CA 1.474 64.403 63.100 -0.284 0.000 0.822 69 P CB -0.070 30.895 31.700 -1.225 0.000 0.784 70 K N -0.357 120.110 120.400 0.111 0.000 2.097 70 K HA -0.136 4.189 4.320 0.009 0.000 0.205 70 K C 1.925 178.737 176.600 0.353 0.000 1.050 70 K CA 0.922 57.397 56.287 0.312 0.000 0.938 70 K CB -0.645 32.119 32.500 0.441 0.000 0.718 70 K HN -0.008 nan 8.250 nan 0.000 0.442 71 L N 0.521 121.925 121.223 0.302 0.000 2.046 71 L HA -0.103 4.242 4.340 0.009 0.000 0.208 71 L C 1.823 178.632 176.870 -0.101 0.000 1.077 71 L CA 1.675 56.487 54.840 -0.047 0.000 0.747 71 L CB -0.352 41.486 42.059 -0.368 0.000 0.896 71 L HN 0.126 nan 8.230 nan 0.000 0.432 72 F N -0.726 119.253 119.950 0.049 0.000 2.259 72 F HA -0.051 4.484 4.527 0.013 0.000 0.298 72 F C 2.676 178.492 175.800 0.027 0.000 1.088 72 F CA 1.194 59.208 58.000 0.024 0.000 1.358 72 F CB -0.380 38.589 39.000 -0.052 0.000 1.040 72 F HN 0.010 nan 8.300 nan 0.000 0.505 73 R N 1.002 121.625 120.500 0.206 0.000 2.120 73 R HA -0.136 4.210 4.340 0.009 0.000 0.234 73 R C 1.087 177.456 176.300 0.116 0.000 1.123 73 R CA 1.491 57.682 56.100 0.152 0.000 0.975 73 R CB -0.228 30.169 30.300 0.162 0.000 0.866 73 R HN 0.313 nan 8.270 nan 0.000 0.446 74 E N -1.286 118.982 120.200 0.113 0.000 2.403 74 E HA 0.105 4.460 4.350 0.009 0.000 0.188 74 E C 0.513 177.134 176.600 0.034 0.000 1.056 74 E CA 0.349 56.796 56.400 0.078 0.000 0.892 74 E CB 0.866 30.631 29.700 0.109 0.000 1.049 74 E HN 0.651 nan 8.360 nan 0.000 0.465 75 G N 1.298 110.117 108.800 0.031 0.000 2.253 75 G HA2 -0.311 3.655 3.960 0.009 0.000 0.209 75 G HA3 -0.311 3.655 3.960 0.009 0.000 0.209 75 G C -0.025 174.848 174.900 -0.046 0.000 0.997 75 G CA -0.240 44.861 45.100 0.003 0.000 0.640 75 G HN 0.421 nan 8.290 nan 0.000 0.496 76 Y N 2.438 122.581 120.300 -0.262 0.000 2.620 76 Y HA 0.491 5.045 4.550 0.006 0.000 0.330 76 Y C 1.208 176.834 175.900 -0.456 0.000 1.186 76 Y CA 0.379 58.223 58.100 -0.427 0.000 1.467 76 Y CB 0.503 38.550 38.460 -0.688 0.000 1.262 76 Y HN 0.065 nan 8.280 nan 0.000 0.550 77 R N 4.590 124.546 120.500 -0.908 0.000 2.592 77 R HA 0.226 4.572 4.340 0.009 0.000 0.439 77 R C 0.169 176.118 176.300 -0.585 0.000 0.995 77 R CA 0.217 55.982 56.100 -0.558 0.000 1.141 77 R CB 0.626 30.834 30.300 -0.154 0.000 1.495 77 R HN 0.868 nan 8.270 nan 0.000 0.579 78 G N 1.858 109.803 108.800 -1.425 0.000 2.535 78 G HA2 0.426 4.392 3.960 0.009 0.000 0.303 78 G HA3 0.426 4.392 3.960 0.009 0.000 0.303 78 G C -2.445 172.422 174.900 -0.055 0.000 1.237 78 G CA -0.969 43.747 45.100 -0.641 0.000 0.986 78 G HN -0.129 nan 8.290 nan 0.000 0.494 79 P HA 0.317 nan 4.420 nan 0.000 0.274 79 P C -0.885 176.435 177.300 0.033 0.000 1.237 79 P CA -0.288 62.804 63.100 -0.012 0.000 0.793 79 P CB 1.680 33.199 31.700 -0.302 0.000 0.977 80 V N 2.386 122.240 119.914 -0.101 0.000 2.447 80 V HA 0.255 4.381 4.120 0.009 0.000 0.292 80 V C -0.619 175.395 176.094 -0.133 0.000 1.021 80 V CA -0.517 61.792 62.300 0.014 0.000 0.850 80 V CB 0.561 32.494 31.823 0.183 0.000 1.005 80 V HN 0.392 nan 8.190 nan 0.000 0.426 81 Y N 2.827 123.202 120.300 0.125 0.000 2.310 81 Y HA 0.816 5.370 4.550 0.008 0.000 0.326 81 Y C 0.543 176.576 175.900 0.220 0.000 1.151 81 Y CA -0.160 58.005 58.100 0.109 0.000 1.195 81 Y CB 1.875 40.338 38.460 0.006 0.000 1.210 81 Y HN 0.808 nan 8.280 nan 0.000 0.483 82 A N 0.570 123.614 122.820 0.374 0.000 2.597 82 A HA 0.551 4.877 4.320 0.009 0.000 0.292 82 A C -0.409 177.257 177.584 0.137 0.000 1.057 82 A CA -0.777 51.429 52.037 0.282 0.000 0.674 82 A CB 0.217 19.267 19.000 0.083 0.000 1.278 82 A HN 0.711 nan 8.150 nan 0.000 0.416 83 T N -0.930 113.565 114.554 -0.098 0.000 2.855 83 T HA 0.311 4.667 4.350 0.009 0.000 0.314 83 T C 1.135 175.747 174.700 -0.147 0.000 1.077 83 T CA 0.411 62.411 62.100 -0.167 0.000 1.095 83 T CB 0.609 69.235 68.868 -0.403 0.000 0.987 83 T HN 0.884 nan 8.240 nan 0.000 0.546 84 R N 1.694 122.155 120.500 -0.065 0.000 2.091 84 R HA -0.038 4.308 4.340 0.009 0.000 0.238 84 R C 2.523 178.685 176.300 -0.231 0.000 1.136 84 R CA 2.060 58.122 56.100 -0.064 0.000 0.959 84 R CB -1.428 28.912 30.300 0.067 0.000 0.856 84 R HN 0.868 nan 8.270 nan 0.000 0.437 85 A N -0.889 121.574 122.820 -0.595 0.000 1.883 85 A HA -0.167 4.159 4.320 0.009 0.000 0.217 85 A C 2.265 179.594 177.584 -0.424 0.000 1.186 85 A CA 2.194 53.789 52.037 -0.738 0.000 0.624 85 A CB -1.153 16.938 19.000 -1.514 0.000 0.822 85 A HN 0.474 nan 8.150 nan 0.000 0.444 86 T N -0.390 113.933 114.554 -0.385 0.000 2.746 86 T HA -0.116 4.239 4.350 0.009 0.000 0.267 86 T C 1.886 176.500 174.700 -0.144 0.000 1.039 86 T CA 1.509 63.469 62.100 -0.234 0.000 1.142 86 T CB -0.446 68.292 68.868 -0.217 0.000 0.866 86 T HN 0.152 nan 8.240 nan 0.000 0.444 87 V N 1.497 121.334 119.914 -0.127 0.000 2.287 87 V HA -0.162 3.963 4.120 0.009 0.000 0.248 87 V C 2.476 178.527 176.094 -0.071 0.000 1.053 87 V CA 1.643 63.897 62.300 -0.075 0.000 1.027 87 V CB -0.633 31.157 31.823 -0.056 0.000 0.646 87 V HN 0.439 nan 8.190 nan 0.000 0.447 88 L N -1.065 120.105 121.223 -0.088 0.000 2.056 88 L HA -0.156 4.190 4.340 0.009 0.000 0.207 88 L C 2.394 179.235 176.870 -0.048 0.000 1.078 88 L CA 1.392 56.195 54.840 -0.061 0.000 0.749 88 L CB -0.501 41.520 42.059 -0.062 0.000 0.901 88 L HN 0.285 nan 8.230 nan 0.000 0.433 89 L N -1.066 120.115 121.223 -0.070 0.000 2.083 89 L HA -0.244 4.102 4.340 0.009 0.000 0.209 89 L C 2.696 179.558 176.870 -0.013 0.000 1.083 89 L CA 1.262 56.080 54.840 -0.036 0.000 0.752 89 L CB -0.351 41.671 42.059 -0.061 0.000 0.899 89 L HN 0.303 nan 8.230 nan 0.000 0.433 90 M N -0.567 119.017 119.600 -0.026 0.000 2.106 90 M HA -0.298 4.187 4.480 0.009 0.000 0.259 90 M C 2.277 178.576 176.300 -0.002 0.000 1.068 90 M CA 1.912 57.207 55.300 -0.008 0.000 1.100 90 M CB -0.354 32.233 32.600 -0.022 0.000 1.351 90 M HN 0.261 nan 8.290 nan 0.000 0.404 91 E N 0.804 120.996 120.200 -0.013 0.000 2.058 91 E HA -0.217 4.139 4.350 0.009 0.000 0.194 91 E C 1.774 178.380 176.600 0.010 0.000 0.997 91 E CA 1.463 57.858 56.400 -0.009 0.000 0.801 91 E CB -0.097 29.594 29.700 -0.015 0.000 0.746 91 E HN 0.526 nan 8.360 nan 0.000 0.450 92 I N 0.317 120.896 120.570 0.015 0.000 2.252 92 I HA -0.242 3.934 4.170 0.009 0.000 0.245 92 I C 2.390 178.535 176.117 0.047 0.000 1.102 92 I CA 0.662 61.979 61.300 0.028 0.000 1.385 92 I CB -0.211 37.805 38.000 0.026 0.000 1.064 92 I HN 0.082 nan 8.210 nan 0.000 0.414 93 V N 0.635 120.581 119.914 0.054 0.000 2.295 93 V HA -0.262 3.864 4.120 0.009 0.000 0.246 93 V C 2.390 178.540 176.094 0.092 0.000 1.049 93 V CA 1.500 63.849 62.300 0.082 0.000 1.024 93 V CB -0.458 31.421 31.823 0.093 0.000 0.648 93 V HN 0.289 nan 8.190 nan 0.000 0.447 94 L N -0.249 121.016 121.223 0.070 0.000 2.056 94 L HA -0.059 4.286 4.340 0.009 0.000 0.207 94 L C 2.570 179.505 176.870 0.109 0.000 1.078 94 L CA 1.669 56.557 54.840 0.081 0.000 0.749 94 L CB -1.248 40.812 42.059 0.003 0.000 0.901 94 L HN 0.342 nan 8.230 nan 0.000 0.433 95 E N -0.563 119.680 120.200 0.071 0.000 2.110 95 E HA -0.247 4.109 4.350 0.009 0.000 0.193 95 E C 1.821 178.466 176.600 0.074 0.000 0.988 95 E CA 1.224 57.665 56.400 0.068 0.000 0.804 95 E CB -0.285 29.440 29.700 0.042 0.000 0.745 95 E HN 0.566 nan 8.360 nan 0.000 0.458 96 D N 0.585 121.030 120.400 0.076 0.000 2.097 96 D HA -0.104 4.542 4.640 0.009 0.000 0.197 96 D C 1.874 178.226 176.300 0.087 0.000 0.984 96 D CA 1.287 55.332 54.000 0.075 0.000 0.826 96 D CB 0.207 41.055 40.800 0.080 0.000 0.973 96 D HN 0.055 nan 8.370 nan 0.000 0.460 97 A N 1.527 124.418 122.820 0.118 0.000 1.940 97 A HA -0.142 4.184 4.320 0.009 0.000 0.219 97 A C 2.507 180.130 177.584 0.064 0.000 1.176 97 A CA 0.898 53.015 52.037 0.133 0.000 0.631 97 A CB -0.923 18.209 19.000 0.221 0.000 0.814 97 A HN 0.423 nan 8.150 nan 0.000 0.446 98 L N -0.955 120.323 121.223 0.092 0.000 2.046 98 L HA -0.187 4.159 4.340 0.009 0.000 0.208 98 L C 2.576 179.417 176.870 -0.048 0.000 1.077 98 L CA 2.204 57.037 54.840 -0.011 0.000 0.747 98 L CB -0.247 41.883 42.059 0.117 0.000 0.896 98 L HN 0.489 nan 8.230 nan 0.000 0.432 99 K N -0.784 119.620 120.400 0.007 0.000 2.186 99 K HA -0.097 4.229 4.320 0.009 0.000 0.202 99 K C 1.780 178.385 176.600 0.009 0.000 1.052 99 K CA 1.357 57.648 56.287 0.007 0.000 0.965 99 K CB 0.248 32.764 32.500 0.026 0.000 0.746 99 K HN 0.409 nan 8.250 nan 0.000 0.457 100 V N -1.201 118.727 119.914 0.024 0.000 3.174 100 V HA 0.153 4.279 4.120 0.009 0.000 0.254 100 V C 1.060 177.173 176.094 0.031 0.000 1.120 100 V CA -0.043 62.279 62.300 0.036 0.000 1.114 100 V CB -0.484 31.376 31.823 0.061 0.000 0.756 100 V HN 0.174 nan 8.190 nan 0.000 0.467 101 M N 3.256 122.861 119.600 0.009 0.000 2.261 101 M HA 0.039 4.525 4.480 0.009 0.000 0.350 101 M C 1.369 177.677 176.300 0.014 0.000 1.343 101 M CA 0.550 55.856 55.300 0.011 0.000 1.003 101 M CB 0.454 33.010 32.600 -0.073 0.000 1.848 101 M HN 0.660 nan 8.290 nan 0.000 0.456 102 D N 4.653 125.085 120.400 0.054 0.000 2.003 102 D HA -0.150 4.496 4.640 0.009 0.000 0.251 102 D C -0.390 175.942 176.300 0.054 0.000 1.063 102 D CA 1.266 55.297 54.000 0.052 0.000 0.968 102 D CB -0.410 40.429 40.800 0.064 0.000 1.349 102 D HN 0.664 nan 8.370 nan 0.000 0.514 103 E N 2.456 122.717 120.200 0.102 0.000 1.996 103 E HA 0.221 4.577 4.350 0.009 0.000 0.280 103 E C -1.931 174.812 176.600 0.238 0.000 1.092 103 E CA -1.729 54.757 56.400 0.143 0.000 0.862 103 E CB 1.156 30.920 29.700 0.108 0.000 1.066 103 E HN 0.340 nan 8.360 nan 0.000 0.396 104 P HA -0.082 nan 4.420 nan 0.000 0.268 104 P C -0.362 176.893 177.300 -0.075 0.000 1.205 104 P CA 0.234 63.243 63.100 -0.152 0.000 0.771 104 P CB 0.262 31.817 31.700 -0.241 0.000 0.858 105 F N 0.981 120.690 119.950 -0.401 0.000 2.724 105 F HA 0.507 5.039 4.527 0.008 0.000 0.310 105 F C -0.317 175.457 175.800 -0.043 0.000 1.107 105 F CA -1.045 56.733 58.000 -0.369 0.000 1.218 105 F CB -0.024 38.558 39.000 -0.696 0.000 1.042 105 F HN 0.157 nan 8.300 nan 0.000 0.540 106 F N -1.184 118.534 119.950 -0.385 0.000 2.744 106 F HA 0.871 5.404 4.527 0.009 0.000 0.311 106 F C -0.371 175.317 175.800 -0.186 0.000 1.144 106 F CA -1.637 56.205 58.000 -0.262 0.000 0.938 106 F CB 0.727 39.522 39.000 -0.342 0.000 1.292 106 F HN 0.070 nan 8.300 nan 0.000 0.444 107 G N 0.041 108.969 108.800 0.214 0.000 2.735 107 G HA2 0.632 4.598 3.960 0.009 0.000 0.301 107 G HA3 0.632 4.598 3.960 0.009 0.000 0.301 107 G C -2.420 172.589 174.900 0.182 0.000 1.279 107 G CA -1.961 43.209 45.100 0.117 0.000 1.019 107 G HN 0.468 nan 8.290 nan 0.000 0.497 108 P HA -0.153 nan 4.420 nan 0.000 0.216 108 P C 1.368 178.696 177.300 0.047 0.000 1.150 108 P CA 1.479 64.624 63.100 0.075 0.000 0.837 108 P CB 0.193 31.918 31.700 0.042 0.000 0.786 109 E N 0.490 120.717 120.200 0.044 0.000 2.204 109 E HA -0.185 4.171 4.350 0.009 0.000 0.194 109 E C 1.326 177.935 176.600 0.015 0.000 0.989 109 E CA 1.143 57.558 56.400 0.026 0.000 0.824 109 E CB -1.157 28.563 29.700 0.033 0.000 0.756 109 E HN 0.273 nan 8.360 nan 0.000 0.477 110 D N 1.152 121.576 120.400 0.039 0.000 2.149 110 D HA -0.055 4.591 4.640 0.009 0.000 0.201 110 D C 2.257 178.491 176.300 -0.111 0.000 0.972 110 D CA 0.980 54.984 54.000 0.007 0.000 0.835 110 D CB 0.027 40.859 40.800 0.054 0.000 0.966 110 D HN 0.104 nan 8.370 nan 0.000 0.476 111 V N 1.309 121.162 119.914 -0.101 0.000 2.307 111 V HA -0.233 3.892 4.120 0.009 0.000 0.245 111 V C 2.538 178.548 176.094 -0.140 0.000 1.045 111 V CA 1.856 64.063 62.300 -0.154 0.000 1.024 111 V CB -0.491 31.304 31.823 -0.046 0.000 0.651 111 V HN 0.155 nan 8.190 nan 0.000 0.449 112 E N 0.589 120.737 120.200 -0.085 0.000 2.058 112 E HA -0.310 4.046 4.350 0.009 0.000 0.194 112 E C 2.101 178.622 176.600 -0.132 0.000 0.997 112 E CA 1.970 58.321 56.400 -0.082 0.000 0.801 112 E CB -0.223 29.452 29.700 -0.042 0.000 0.746 112 E HN 0.592 nan 8.360 nan 0.000 0.450 113 E N 0.013 120.119 120.200 -0.157 0.000 2.077 113 E HA -0.145 4.210 4.350 0.009 0.000 0.193 113 E C 1.801 178.024 176.600 -0.628 0.000 0.989 113 E CA 1.544 57.804 56.400 -0.233 0.000 0.800 113 E CB -0.454 29.156 29.700 -0.150 0.000 0.746 113 E HN 0.394 nan 8.360 nan 0.000 0.452 114 A N 0.344 122.698 122.820 -0.776 0.000 1.877 114 A HA -0.132 4.194 4.320 0.009 0.000 0.216 114 A C 2.284 179.594 177.584 -0.458 0.000 1.186 114 A CA 1.441 52.883 52.037 -0.992 0.000 0.620 114 A CB -0.776 17.957 19.000 -0.445 0.000 0.822 114 A HN 0.323 nan 8.150 nan 0.000 0.443 115 L N -0.639 120.427 121.223 -0.262 0.000 2.083 115 L HA -0.121 4.225 4.340 0.009 0.000 0.209 115 L C 2.688 179.481 176.870 -0.128 0.000 1.083 115 L CA 1.004 55.755 54.840 -0.148 0.000 0.752 115 L CB -0.766 41.229 42.059 -0.107 0.000 0.899 115 L HN 0.502 nan 8.230 nan 0.000 0.433 116 G N -1.599 107.119 108.800 -0.137 0.000 2.559 116 G HA2 -0.211 3.755 3.960 0.009 0.000 0.216 116 G HA3 -0.211 3.755 3.960 0.009 0.000 0.216 116 G C 0.930 175.701 174.900 -0.214 0.000 1.126 116 G CA 0.343 45.358 45.100 -0.143 0.000 0.778 116 G HN 0.446 nan 8.290 nan 0.000 0.543 117 H N -0.857 118.078 119.070 -0.225 0.000 2.586 117 H HA 0.362 4.923 4.556 0.009 0.000 0.273 117 H C 0.723 175.986 175.328 -0.108 0.000 0.997 117 H CA -0.501 55.468 56.048 -0.131 0.000 1.177 117 H CB 0.265 30.009 29.762 -0.031 0.000 1.471 117 H HN 0.146 nan 8.280 nan 0.000 0.538 118 L N 1.998 123.203 121.223 -0.030 0.000 2.416 118 L HA 0.236 4.581 4.340 0.009 0.000 0.272 118 L C 0.186 177.009 176.870 -0.078 0.000 1.161 118 L CA 0.299 55.112 54.840 -0.045 0.000 0.845 118 L CB 0.524 42.562 42.059 -0.036 0.000 1.119 118 L HN 0.157 nan 8.230 nan 0.000 0.464 119 R N 4.237 124.674 120.500 -0.104 0.000 2.575 119 R HA 0.410 4.756 4.340 0.009 0.000 0.293 119 R C -2.634 173.710 176.300 0.073 0.000 0.983 119 R CA -1.940 54.126 56.100 -0.057 0.000 0.887 119 R CB 2.009 32.213 30.300 -0.159 0.000 1.184 119 R HN 0.344 nan 8.270 nan 0.000 0.445 120 P HA 0.086 nan 4.420 nan 0.000 0.271 120 P C -0.931 176.459 177.300 0.150 0.000 1.216 120 P CA -0.310 62.851 63.100 0.102 0.000 0.771 120 P CB 1.003 32.738 31.700 0.058 0.000 0.864 121 L N 3.167 124.484 121.223 0.156 0.000 2.491 121 L HA 0.401 4.746 4.340 0.009 0.000 0.267 121 L C -0.435 176.495 176.870 0.100 0.000 0.971 121 L CA -0.322 54.572 54.840 0.091 0.000 0.857 121 L CB 1.588 43.655 42.059 0.012 0.000 1.226 121 L HN 0.198 nan 8.230 nan 0.000 0.408 122 E N 2.736 122.939 120.200 0.006 0.000 2.254 122 E HA 0.290 4.645 4.350 0.009 0.000 0.261 122 E C -1.004 175.551 176.600 -0.075 0.000 1.051 122 E CA -0.598 55.761 56.400 -0.069 0.000 0.902 122 E CB 0.549 30.238 29.700 -0.018 0.000 1.168 122 E HN 0.415 nan 8.360 nan 0.000 0.423 123 Y N 0.172 120.496 120.300 0.040 0.000 2.810 123 Y HA 0.151 4.707 4.550 0.010 0.000 0.332 123 Y C 1.791 177.622 175.900 -0.114 0.000 1.243 123 Y CA 1.598 59.672 58.100 -0.042 0.000 1.537 123 Y CB -0.161 38.252 38.460 -0.078 0.000 1.265 123 Y HN 0.790 nan 8.280 nan 0.000 0.572 124 G N 1.410 110.164 108.800 -0.077 0.000 2.234 124 G HA2 -0.289 3.677 3.960 0.009 0.000 0.260 124 G HA3 -0.289 3.677 3.960 0.009 0.000 0.260 124 G C 0.033 174.745 174.900 -0.313 0.000 0.987 124 G CA 0.084 45.070 45.100 -0.190 0.000 0.625 124 G HN 0.609 nan 8.290 nan 0.000 0.532 125 E N -0.206 119.842 120.200 -0.254 0.000 2.316 125 E HA 0.357 4.712 4.350 0.009 0.000 0.275 125 E C -0.462 175.918 176.600 -0.366 0.000 1.029 125 E CA -0.446 55.843 56.400 -0.185 0.000 0.871 125 E CB 0.502 30.139 29.700 -0.105 0.000 1.022 125 E HN 0.397 nan 8.360 nan 0.000 0.418 126 W N 3.351 124.595 121.300 -0.094 0.000 2.390 126 W HA 0.268 4.932 4.660 0.008 0.000 0.312 126 W C -0.282 176.136 176.519 -0.168 0.000 1.123 126 W CA -0.667 56.603 57.345 -0.125 0.000 1.202 126 W CB 0.548 29.959 29.460 -0.081 0.000 1.251 126 W HN 0.346 nan 8.180 nan 0.000 0.511 127 L N 5.224 126.418 121.223 -0.048 0.000 2.289 127 L HA 0.559 4.904 4.340 0.009 0.000 0.285 127 L C -0.441 176.404 176.870 -0.043 0.000 1.049 127 L CA -0.817 53.916 54.840 -0.179 0.000 0.804 127 L CB 0.552 42.338 42.059 -0.456 0.000 1.195 127 L HN 0.279 nan 8.230 nan 0.000 0.428 128 R N 6.768 127.245 120.500 -0.038 0.000 2.360 128 R HA 0.544 4.889 4.340 0.009 0.000 0.318 128 R C -1.507 174.785 176.300 -0.014 0.000 0.950 128 R CA -0.479 55.618 56.100 -0.005 0.000 0.837 128 R CB 1.212 31.514 30.300 0.002 0.000 1.165 128 R HN 0.680 nan 8.270 nan 0.000 0.458 129 L N 2.397 123.617 121.223 -0.006 0.000 2.406 129 L HA 0.374 4.720 4.340 0.009 0.000 0.270 129 L C 0.995 177.870 176.870 0.009 0.000 0.982 129 L CA -0.433 54.411 54.840 0.007 0.000 0.843 129 L CB 1.841 43.907 42.059 0.011 0.000 1.225 129 L HN 0.907 nan 8.230 nan 0.000 0.412 130 G N 2.918 111.724 108.800 0.009 0.000 2.583 130 G HA2 -0.359 3.607 3.960 0.009 0.000 0.292 130 G HA3 -0.359 3.607 3.960 0.009 0.000 0.292 130 G C 0.651 175.550 174.900 -0.001 0.000 1.203 130 G CA 0.436 45.539 45.100 0.005 0.000 0.987 130 G HN 0.864 nan 8.290 nan 0.000 0.554 131 A N -0.742 122.077 122.820 -0.002 0.000 2.337 131 A HA 0.636 4.961 4.320 0.009 0.000 0.227 131 A C 0.719 178.300 177.584 -0.005 0.000 1.259 131 A CA 1.238 53.271 52.037 -0.007 0.000 0.870 131 A CB -0.069 18.926 19.000 -0.008 0.000 0.927 131 A HN 1.530 nan 8.150 nan 0.000 0.497 132 L N 0.178 121.403 121.223 0.004 0.000 2.309 132 L HA 0.622 4.967 4.340 0.009 0.000 0.282 132 L C -0.475 176.414 176.870 0.030 0.000 1.036 132 L CA 0.025 54.874 54.840 0.016 0.000 0.806 132 L CB 1.818 43.887 42.059 0.017 0.000 1.220 132 L HN -0.003 nan 8.230 nan 0.000 0.429 133 S N 5.404 121.144 115.700 0.067 0.000 2.519 133 S HA 0.812 5.288 4.470 0.009 0.000 0.309 133 S C -0.952 173.821 174.600 0.289 0.000 1.100 133 S CA -0.446 57.848 58.200 0.157 0.000 1.059 133 S CB 1.135 64.376 63.200 0.068 0.000 1.008 133 S HN 0.438 nan 8.310 nan 0.000 0.478 134 L N 2.192 123.550 121.223 0.226 0.000 2.370 134 L HA 0.995 5.340 4.340 0.009 0.000 0.266 134 L C -0.174 176.516 176.870 -0.301 0.000 1.002 134 L CA -0.499 54.355 54.840 0.024 0.000 0.818 134 L CB 1.822 43.813 42.059 -0.113 0.000 1.325 134 L HN 0.755 nan 8.230 nan 0.000 0.418 135 A N 0.884 123.361 122.820 -0.572 0.000 2.594 135 A HA 0.846 5.171 4.320 0.009 0.000 0.295 135 A C -1.630 175.646 177.584 -0.512 0.000 1.071 135 A CA -0.433 51.066 52.037 -0.896 0.000 0.685 135 A CB 1.004 18.882 19.000 -1.870 0.000 1.285 135 A HN 0.332 nan 8.150 nan 0.000 0.405 136 F N 0.618 120.332 119.950 -0.394 0.000 2.377 136 F HA 0.659 5.191 4.527 0.010 0.000 0.328 136 F C 1.112 176.696 175.800 -0.360 0.000 1.094 136 F CA -0.242 57.576 58.000 -0.304 0.000 1.093 136 F CB 1.918 40.751 39.000 -0.279 0.000 1.214 136 F HN 0.746 nan 8.300 nan 0.000 0.518 137 G N 0.649 109.170 108.800 -0.464 0.000 2.498 137 G HA2 0.459 4.424 3.960 0.009 0.000 0.312 137 G HA3 0.459 4.424 3.960 0.009 0.000 0.312 137 G C -1.564 172.892 174.900 -0.739 0.000 1.230 137 G CA -0.749 43.751 45.100 -1.001 0.000 0.968 137 G HN 0.442 nan 8.290 nan 0.000 0.481 138 Q N 0.238 119.744 119.800 -0.490 0.000 2.262 138 Q HA 0.499 4.845 4.340 0.009 0.000 0.272 138 Q C 0.778 176.765 176.000 -0.023 0.000 1.076 138 Q CA 0.669 56.238 55.803 -0.389 0.000 0.905 138 Q CB 1.165 29.651 28.738 -0.420 0.000 1.182 138 Q HN 0.583 nan 8.270 nan 0.000 0.390 139 A N 3.630 126.455 122.820 0.009 0.000 2.197 139 A HA 0.382 4.708 4.320 0.009 0.000 0.210 139 A C 1.365 178.936 177.584 -0.021 0.000 1.180 139 A CA 0.441 52.529 52.037 0.084 0.000 0.846 139 A CB -0.463 18.559 19.000 0.036 0.000 0.884 139 A HN 1.347 nan 8.150 nan 0.000 0.487 140 G N -0.782 107.984 108.800 -0.057 0.000 2.283 140 G HA2 -0.365 3.600 3.960 0.009 0.000 0.280 140 G HA3 -0.365 3.600 3.960 0.009 0.000 0.280 140 G C 0.528 175.382 174.900 -0.077 0.000 1.029 140 G CA 1.308 46.363 45.100 -0.075 0.000 0.840 140 G HN 0.856 nan 8.290 nan 0.000 0.505 141 H N -1.012 117.918 119.070 -0.233 0.000 2.557 141 H HA 0.653 5.214 4.556 0.009 0.000 0.281 141 H C 1.000 176.118 175.328 -0.350 0.000 0.990 141 H CA 1.013 56.867 56.048 -0.323 0.000 1.278 141 H CB 0.340 29.833 29.762 -0.447 0.000 1.451 141 H HN 0.386 nan 8.280 nan 0.000 0.516 142 L N 0.148 121.119 121.223 -0.419 0.000 2.622 142 L HA 0.370 4.716 4.340 0.009 0.000 0.258 142 L C -2.599 174.067 176.870 -0.340 0.000 0.996 142 L CA -2.410 52.159 54.840 -0.452 0.000 0.858 142 L CB 2.727 44.425 42.059 -0.602 0.000 1.449 142 L HN -0.033 nan 8.230 nan 0.000 0.411 143 P HA 0.110 nan 4.420 nan 0.000 0.263 143 P C 0.544 177.553 177.300 -0.485 0.000 1.195 143 P CA 0.967 63.753 63.100 -0.523 0.000 0.762 143 P CB 0.521 31.776 31.700 -0.743 0.000 0.799 144 G N 2.161 110.740 108.800 -0.368 0.000 2.159 144 G HA2 -0.245 3.721 3.960 0.009 0.000 0.256 144 G HA3 -0.245 3.721 3.960 0.009 0.000 0.256 144 G C 0.358 175.114 174.900 -0.240 0.000 0.977 144 G CA 0.240 45.097 45.100 -0.404 0.000 0.652 144 G HN 0.760 nan 8.290 nan 0.000 0.531 145 S N -0.297 115.321 115.700 -0.137 0.000 2.576 145 S HA 0.862 5.337 4.470 0.009 0.000 0.276 145 S C 0.278 174.845 174.600 -0.054 0.000 1.339 145 S CA 0.858 58.983 58.200 -0.125 0.000 1.039 145 S CB 2.220 65.338 63.200 -0.136 0.000 0.902 145 S HN 2.076 nan 8.310 nan 0.000 0.516 146 A N 1.498 124.218 122.820 -0.166 0.000 2.602 146 A HA 0.788 5.114 4.320 0.009 0.000 0.290 146 A C -0.846 176.704 177.584 -0.056 0.000 1.114 146 A CA -1.140 50.804 52.037 -0.155 0.000 0.683 146 A CB 0.735 19.441 19.000 -0.490 0.000 1.281 146 A HN 1.276 nan 8.150 nan 0.000 0.416 147 F N -0.801 119.175 119.950 0.044 0.000 2.541 147 F HA 0.856 5.388 4.527 0.009 0.000 0.331 147 F C -0.523 175.408 175.800 0.218 0.000 1.057 147 F CA -1.307 56.716 58.000 0.038 0.000 0.975 147 F CB 1.322 40.387 39.000 0.109 0.000 1.246 147 F HN 0.282 nan 8.300 nan 0.000 0.484 148 V N 2.448 122.669 119.914 0.511 0.000 2.459 148 V HA 0.489 4.615 4.120 0.009 0.000 0.295 148 V C -0.490 175.842 176.094 0.397 0.000 1.029 148 V CA -0.847 61.709 62.300 0.426 0.000 0.874 148 V CB 1.498 33.578 31.823 0.427 0.000 0.985 148 V HN 0.721 nan 8.190 nan 0.000 0.438 149 V N 4.004 124.063 119.914 0.242 0.000 2.384 149 V HA 0.799 4.925 4.120 0.009 0.000 0.287 149 V C 0.259 176.454 176.094 0.169 0.000 1.020 149 V CA -0.392 62.047 62.300 0.231 0.000 0.850 149 V CB 1.538 33.492 31.823 0.218 0.000 0.987 149 V HN 0.993 nan 8.190 nan 0.000 0.436 150 A N 4.607 127.535 122.820 0.180 0.000 2.335 150 A HA 0.773 5.099 4.320 0.009 0.000 0.304 150 A C -0.717 176.954 177.584 0.146 0.000 1.118 150 A CA -0.563 51.564 52.037 0.151 0.000 0.757 150 A CB 1.586 20.648 19.000 0.104 0.000 1.188 150 A HN 0.595 nan 8.150 nan 0.000 0.460 151 Q N 1.592 121.486 119.800 0.157 0.000 2.330 151 Q HA 0.686 5.032 4.340 0.009 0.000 0.269 151 Q C -0.617 175.412 176.000 0.048 0.000 1.022 151 Q CA -0.169 55.691 55.803 0.094 0.000 0.796 151 Q CB 1.921 30.708 28.738 0.082 0.000 1.271 151 Q HN 1.331 nan 8.270 nan 0.000 0.450 152 G N 1.924 110.740 108.800 0.026 0.000 2.655 152 G HA2 0.360 4.326 3.960 0.009 0.000 0.296 152 G HA3 0.360 4.326 3.960 0.009 0.000 0.296 152 G C -1.094 173.808 174.900 0.003 0.000 1.485 152 G CA -0.517 44.588 45.100 0.009 0.000 0.869 152 G HN 0.667 nan 8.290 nan 0.000 0.540 153 E N -0.702 119.495 120.200 -0.005 0.000 2.586 153 E HA -0.241 4.114 4.350 0.009 0.000 0.259 153 E C 1.402 177.998 176.600 -0.007 0.000 1.107 153 E CA 1.296 57.693 56.400 -0.006 0.000 0.754 153 E CB -1.348 28.351 29.700 -0.003 0.000 1.335 153 E HN 2.468 nan 8.360 nan 0.000 0.411 154 G N -0.129 108.665 108.800 -0.010 0.000 2.166 154 G HA2 -0.369 3.597 3.960 0.009 0.000 0.260 154 G HA3 -0.369 3.597 3.960 0.009 0.000 0.260 154 G C 0.092 174.989 174.900 -0.004 0.000 0.986 154 G CA 0.795 45.889 45.100 -0.011 0.000 0.683 154 G HN 0.168 nan 8.290 nan 0.000 0.527 155 R N -0.450 120.052 120.500 0.002 0.000 2.803 155 R HA 0.772 5.117 4.340 0.009 0.000 0.276 155 R C -0.712 175.601 176.300 0.022 0.000 0.978 155 R CA -0.507 55.599 56.100 0.009 0.000 0.939 155 R CB 1.377 31.682 30.300 0.008 0.000 1.179 155 R HN 0.108 nan 8.270 nan 0.000 0.472 156 T N 2.156 116.726 114.554 0.028 0.000 2.841 156 T HA 0.458 4.813 4.350 0.009 0.000 0.285 156 T C -0.898 173.834 174.700 0.052 0.000 0.991 156 T CA -0.558 61.572 62.100 0.050 0.000 0.966 156 T CB 1.305 70.203 68.868 0.051 0.000 0.962 156 T HN 0.334 nan 8.240 nan 0.000 0.438 157 L N 4.334 125.602 121.223 0.075 0.000 2.342 157 L HA 0.911 5.256 4.340 0.009 0.000 0.271 157 L C -1.406 175.541 176.870 0.129 0.000 1.008 157 L CA -0.601 54.288 54.840 0.081 0.000 0.818 157 L CB 1.817 43.919 42.059 0.072 0.000 1.296 157 L HN 0.439 nan 8.230 nan 0.000 0.427 158 V N 4.627 124.623 119.914 0.136 0.000 2.577 158 V HA 0.356 4.482 4.120 0.009 0.000 0.303 158 V C -1.332 174.926 176.094 0.274 0.000 1.042 158 V CA -0.508 61.913 62.300 0.202 0.000 0.872 158 V CB 1.533 33.412 31.823 0.094 0.000 0.998 158 V HN 0.732 nan 8.190 nan 0.000 0.423 159 Y N 3.873 124.294 120.300 0.201 0.000 2.334 159 Y HA 0.360 4.917 4.550 0.011 0.000 0.336 159 Y C 1.454 177.505 175.900 0.251 0.000 0.960 159 Y CA -0.096 58.101 58.100 0.162 0.000 1.164 159 Y CB 2.158 40.700 38.460 0.136 0.000 1.155 159 Y HN 0.757 nan 8.280 nan 0.000 0.478 160 S N 4.044 119.667 115.700 -0.128 0.000 2.423 160 S HA 0.179 4.654 4.470 0.009 0.000 0.231 160 S C 1.269 175.565 174.600 -0.507 0.000 1.014 160 S CA 0.704 58.735 58.200 -0.281 0.000 0.965 160 S CB -0.788 62.170 63.200 -0.402 0.000 0.785 160 S HN 1.503 nan 8.310 nan 0.000 0.495 161 G N 1.491 109.651 108.800 -1.067 0.000 2.564 161 G HA2 -0.210 3.756 3.960 0.009 0.000 0.273 161 G HA3 -0.210 3.756 3.960 0.009 0.000 0.273 161 G C -1.120 173.572 174.900 -0.348 0.000 1.242 161 G CA 0.196 44.920 45.100 -0.626 0.000 0.951 161 G HN 0.514 nan 8.290 nan 0.000 0.564 162 D N 0.415 120.621 120.400 -0.323 0.000 2.193 162 D HA 0.580 5.226 4.640 0.009 0.000 0.244 162 D C 0.013 175.962 176.300 -0.584 0.000 1.064 162 D CA -0.397 53.264 54.000 -0.565 0.000 0.845 162 D CB 1.554 41.755 40.800 -0.999 0.000 1.148 162 D HN 0.249 nan 8.370 nan 0.000 0.464 163 L N 1.774 122.703 121.223 -0.490 0.000 2.307 163 L HA 0.461 4.806 4.340 0.009 0.000 0.282 163 L C 1.269 177.994 176.870 -0.240 0.000 1.051 163 L CA -0.448 54.143 54.840 -0.415 0.000 0.804 163 L CB 1.196 42.895 42.059 -0.600 0.000 1.197 163 L HN 0.370 nan 8.230 nan 0.000 0.431 164 G N 1.689 110.411 108.800 -0.129 0.000 2.621 164 G HA2 0.111 4.077 3.960 0.009 0.000 0.271 164 G HA3 0.111 4.077 3.960 0.009 0.000 0.271 164 G C -0.169 174.713 174.900 -0.030 0.000 1.236 164 G CA -0.556 44.525 45.100 -0.032 0.000 0.958 164 G HN 0.730 nan 8.290 nan 0.000 0.512 165 N N -0.584 118.102 118.700 -0.023 0.000 2.527 165 N HA 0.107 4.852 4.740 0.009 0.000 0.236 165 N C 1.747 177.226 175.510 -0.051 0.000 0.999 165 N CA -0.600 52.443 53.050 -0.012 0.000 0.935 165 N CB 0.465 38.922 38.487 -0.050 0.000 1.132 165 N HN 0.579 nan 8.380 nan 0.000 0.511 166 R N 2.708 123.194 120.500 -0.024 0.000 2.249 166 R HA -0.128 4.218 4.340 0.009 0.000 0.230 166 R C 0.606 176.875 176.300 -0.051 0.000 1.121 166 R CA 1.099 57.181 56.100 -0.030 0.000 0.997 166 R CB -0.191 30.114 30.300 0.008 0.000 0.867 166 R HN 0.623 nan 8.270 nan 0.000 0.465 167 E N 1.239 121.408 120.200 -0.051 0.000 2.268 167 E HA -0.041 4.315 4.350 0.009 0.000 0.195 167 E C 0.120 176.578 176.600 -0.236 0.000 0.995 167 E CA 0.678 57.048 56.400 -0.050 0.000 0.836 167 E CB 0.159 29.880 29.700 0.034 0.000 0.763 167 E HN 0.411 nan 8.360 nan 0.000 0.491 168 K N 0.773 120.912 120.400 -0.436 0.000 2.120 168 K HA 0.044 4.369 4.320 0.009 0.000 0.245 168 K C 0.243 176.586 176.600 -0.429 0.000 1.024 168 K CA -0.146 55.614 56.287 -0.879 0.000 0.906 168 K CB 0.493 32.601 32.500 -0.654 0.000 1.051 168 K HN -0.114 nan 8.250 nan 0.000 0.491 169 D N 0.032 120.228 120.400 -0.340 0.000 2.388 169 D HA -0.019 4.627 4.640 0.009 0.000 0.208 169 D C 1.696 177.939 176.300 -0.094 0.000 1.035 169 D CA 0.440 54.404 54.000 -0.059 0.000 0.875 169 D CB 0.215 41.132 40.800 0.195 0.000 0.984 169 D HN 0.115 nan 8.370 nan 0.000 0.508 170 V N 0.850 120.673 119.914 -0.151 0.000 2.453 170 V HA -0.037 4.088 4.120 0.009 0.000 0.247 170 V C 1.233 177.374 176.094 0.078 0.000 1.048 170 V CA 0.965 63.174 62.300 -0.151 0.000 1.049 170 V CB -0.107 31.684 31.823 -0.054 0.000 0.672 170 V HN 0.080 nan 8.190 nan 0.000 0.457 171 L N 1.301 122.542 121.223 0.030 0.000 2.344 171 L HA 0.439 4.784 4.340 0.009 0.000 0.272 171 L C -2.197 174.663 176.870 -0.017 0.000 1.035 171 L CA -1.992 52.862 54.840 0.023 0.000 0.807 171 L CB 1.345 43.378 42.059 -0.043 0.000 1.237 171 L HN 0.029 nan 8.230 nan 0.000 0.442 172 P HA 0.032 nan 4.420 nan 0.000 0.272 172 P C -1.192 176.080 177.300 -0.048 0.000 1.240 172 P CA -0.429 62.644 63.100 -0.046 0.000 0.791 172 P CB 0.543 32.190 31.700 -0.087 0.000 0.978 173 D N 1.503 121.885 120.400 -0.029 0.000 2.414 173 D HA 0.179 4.824 4.640 0.009 0.000 0.242 173 D C -1.962 174.343 176.300 0.009 0.000 1.129 173 D CA -0.818 53.178 54.000 -0.007 0.000 0.885 173 D CB -0.734 40.075 40.800 0.014 0.000 1.198 173 D HN 0.214 nan 8.370 nan 0.000 0.437 174 P HA 0.039 nan 4.420 nan 0.000 0.271 174 P C -0.272 177.158 177.300 0.216 0.000 1.218 174 P CA -0.193 62.971 63.100 0.107 0.000 0.780 174 P CB 0.660 32.393 31.700 0.056 0.000 0.901 175 S N 2.231 118.131 115.700 0.335 0.000 2.601 175 S HA 0.310 4.785 4.470 0.009 0.000 0.271 175 S C 0.013 174.898 174.600 0.476 0.000 1.305 175 S CA -0.639 57.768 58.200 0.345 0.000 1.022 175 S CB -0.133 63.260 63.200 0.320 0.000 0.940 175 S HN 0.237 nan 8.310 nan 0.000 0.525 176 L N 4.373 125.720 121.223 0.207 0.000 2.464 176 L HA 0.400 4.746 4.340 0.009 0.000 0.264 176 L C -1.651 175.106 176.870 -0.187 0.000 1.199 176 L CA -1.683 53.098 54.840 -0.099 0.000 0.818 176 L CB 0.563 42.547 42.059 -0.124 0.000 1.102 176 L HN 0.611 nan 8.230 nan 0.000 0.473 177 P HA 0.336 nan 4.420 nan 0.000 0.281 177 P C -2.710 174.418 177.300 -0.286 0.000 1.264 177 P CA -1.681 61.041 63.100 -0.630 0.000 0.824 177 P CB 0.531 31.444 31.700 -1.312 0.000 1.092 178 P HA 0.171 nan 4.420 nan 0.000 0.274 178 P C -0.303 176.936 177.300 -0.101 0.000 1.256 178 P CA -0.478 62.603 63.100 -0.032 0.000 0.795 178 P CB 0.432 32.179 31.700 0.078 0.000 1.038 179 L N 0.804 121.985 121.223 -0.070 0.000 2.455 179 L HA 0.414 4.760 4.340 0.009 0.000 0.272 179 L C -0.166 176.675 176.870 -0.048 0.000 1.174 179 L CA 0.239 55.033 54.840 -0.077 0.000 0.869 179 L CB -0.675 41.352 42.059 -0.053 0.000 1.130 179 L HN 0.575 nan 8.230 nan 0.000 0.474 180 A N 3.889 126.675 122.820 -0.057 0.000 2.479 180 A HA 0.479 4.805 4.320 0.009 0.000 0.296 180 A C 0.443 178.016 177.584 -0.019 0.000 1.121 180 A CA -0.512 51.511 52.037 -0.024 0.000 0.743 180 A CB 0.780 19.770 19.000 -0.017 0.000 1.323 180 A HN 0.772 nan 8.150 nan 0.000 0.415 181 D N -0.736 119.662 120.400 -0.004 0.000 2.183 181 D HA 0.059 4.704 4.640 0.009 0.000 0.203 181 D C -0.165 176.133 176.300 -0.004 0.000 0.969 181 D CA 1.524 55.521 54.000 -0.005 0.000 0.842 181 D CB 0.243 41.043 40.800 0.001 0.000 0.957 181 D HN 0.260 nan 8.370 nan 0.000 0.484 182 L N 0.080 121.305 121.223 0.003 0.000 2.505 182 L HA 0.332 4.678 4.340 0.009 0.000 0.259 182 L C -1.680 175.202 176.870 0.021 0.000 0.952 182 L CA -0.719 54.125 54.840 0.008 0.000 0.840 182 L CB 2.551 44.614 42.059 0.008 0.000 1.358 182 L HN -0.359 nan 8.230 nan 0.000 0.409 183 V N 4.915 124.846 119.914 0.027 0.000 2.483 183 V HA 0.466 4.592 4.120 0.009 0.000 0.297 183 V C -0.714 175.432 176.094 0.087 0.000 1.027 183 V CA -0.532 61.805 62.300 0.062 0.000 0.855 183 V CB 1.641 33.487 31.823 0.038 0.000 0.995 183 V HN 0.666 nan 8.190 nan 0.000 0.424 184 L N 5.544 126.842 121.223 0.124 0.000 2.261 184 L HA 0.846 5.192 4.340 0.009 0.000 0.289 184 L C 0.212 177.189 176.870 0.178 0.000 1.059 184 L CA 0.334 55.236 54.840 0.104 0.000 0.816 184 L CB 0.648 42.736 42.059 0.048 0.000 1.191 184 L HN 0.779 nan 8.230 nan 0.000 0.431 185 A N 4.090 126.984 122.820 0.123 0.000 2.435 185 A HA 0.691 5.016 4.320 0.009 0.000 0.304 185 A C -0.751 176.870 177.584 0.062 0.000 1.064 185 A CA -0.723 51.372 52.037 0.097 0.000 0.727 185 A CB 1.001 20.088 19.000 0.146 0.000 1.284 185 A HN 0.774 nan 8.150 nan 0.000 0.415 186 E N 0.470 120.668 120.200 -0.004 0.000 2.390 186 E HA 0.499 4.854 4.350 0.009 0.000 0.261 186 E C 0.461 177.070 176.600 0.014 0.000 1.076 186 E CA 0.019 56.429 56.400 0.016 0.000 0.905 186 E CB 0.815 30.427 29.700 -0.146 0.000 0.984 186 E HN 0.730 nan 8.360 nan 0.000 0.427 187 G N 1.488 110.316 108.800 0.046 0.000 4.921 187 G HA2 0.056 4.022 3.960 0.009 0.000 0.248 187 G HA3 0.056 4.022 3.960 0.009 0.000 0.248 187 G C 0.506 175.395 174.900 -0.017 0.000 1.026 187 G CA -0.106 45.006 45.100 0.021 0.000 0.825 187 G HN 0.503 nan 8.290 nan 0.000 0.538 188 T N 0.256 114.784 114.554 -0.042 0.000 2.653 188 T HA -0.221 4.135 4.350 0.009 0.000 0.268 188 T C 0.976 175.448 174.700 -0.380 0.000 1.035 188 T CA 1.379 63.342 62.100 -0.228 0.000 1.154 188 T CB -0.210 68.381 68.868 -0.461 0.000 0.862 188 T HN 0.373 nan 8.240 nan 0.000 0.441 189 Y N 0.834 121.062 120.300 -0.121 0.000 2.764 189 Y HA 0.495 5.050 4.550 0.009 0.000 0.350 189 Y C 1.721 177.568 175.900 -0.089 0.000 0.982 189 Y CA -1.049 56.984 58.100 -0.111 0.000 1.431 189 Y CB -0.013 38.361 38.460 -0.143 0.000 1.326 189 Y HN 0.187 nan 8.280 nan 0.000 0.550 190 G N 0.012 108.819 108.800 0.012 0.000 2.535 190 G HA2 -0.243 3.722 3.960 0.009 0.000 0.218 190 G HA3 -0.243 3.722 3.960 0.009 0.000 0.218 190 G C 1.269 176.179 174.900 0.017 0.000 1.122 190 G CA 1.204 46.314 45.100 0.017 0.000 0.769 190 G HN 0.518 nan 8.290 nan 0.000 0.549 191 D N -0.278 120.132 120.400 0.017 0.000 2.346 191 D HA 0.097 4.742 4.640 0.009 0.000 0.206 191 D C 0.985 177.307 176.300 0.036 0.000 1.001 191 D CA -0.003 54.011 54.000 0.023 0.000 0.871 191 D CB 0.231 41.042 40.800 0.018 0.000 0.943 191 D HN 0.438 nan 8.370 nan 0.000 0.518 192 R N -1.430 119.097 120.500 0.046 0.000 2.709 192 R HA 0.506 4.851 4.340 0.009 0.000 0.270 192 R C -3.172 173.092 176.300 -0.060 0.000 1.038 192 R CA -1.444 54.670 56.100 0.022 0.000 0.872 192 R CB -0.392 29.942 30.300 0.058 0.000 1.259 192 R HN -0.232 nan 8.270 nan 0.000 0.473 193 P HA 0.287 nan 4.420 nan 0.000 0.278 193 P C -0.809 176.381 177.300 -0.182 0.000 1.266 193 P CA -0.301 62.700 63.100 -0.163 0.000 0.807 193 P CB 0.634 32.304 31.700 -0.051 0.000 1.094 194 H N -0.176 118.871 119.070 -0.038 0.000 2.495 194 H HA 0.335 4.896 4.556 0.009 0.000 0.350 194 H C 0.564 175.888 175.328 -0.007 0.000 1.202 194 H CA -0.359 55.658 56.048 -0.051 0.000 1.322 194 H CB 0.751 30.450 29.762 -0.105 0.000 1.544 194 H HN 0.348 nan 8.280 nan 0.000 0.565 195 R N 1.373 121.961 120.500 0.147 0.000 2.643 195 R HA 0.127 4.472 4.340 0.009 0.000 0.270 195 R C -2.388 173.950 176.300 0.063 0.000 1.061 195 R CA -0.942 55.205 56.100 0.077 0.000 1.107 195 R CB -0.143 30.190 30.300 0.054 0.000 0.999 195 R HN 0.361 nan 8.270 nan 0.000 0.460 196 P HA -0.076 nan 4.420 nan 0.000 0.267 196 P C -0.567 176.746 177.300 0.020 0.000 1.200 196 P CA 0.328 63.455 63.100 0.045 0.000 0.772 196 P CB 0.258 31.975 31.700 0.028 0.000 0.855 197 Y N 3.726 123.976 120.300 -0.083 0.000 2.163 197 Y HA -0.259 4.296 4.550 0.009 0.000 0.288 197 Y C 2.229 178.042 175.900 -0.146 0.000 1.136 197 Y CA 1.386 59.394 58.100 -0.153 0.000 1.147 197 Y CB 0.009 38.410 38.460 -0.099 0.000 0.987 197 Y HN 0.172 nan 8.280 nan 0.000 0.509 198 R N 0.942 121.381 120.500 -0.102 0.000 2.115 198 R HA -0.244 4.101 4.340 0.009 0.000 0.239 198 R C 2.119 178.286 176.300 -0.221 0.000 1.133 198 R CA 2.213 58.212 56.100 -0.168 0.000 0.935 198 R CB -1.292 28.991 30.300 -0.027 0.000 0.853 198 R HN 0.738 nan 8.270 nan 0.000 0.433 199 E N -0.118 119.996 120.200 -0.144 0.000 2.204 199 E HA -0.096 4.260 4.350 0.009 0.000 0.194 199 E C 1.479 177.979 176.600 -0.166 0.000 0.989 199 E CA 1.406 57.733 56.400 -0.122 0.000 0.824 199 E CB -0.401 29.262 29.700 -0.062 0.000 0.756 199 E HN 0.138 nan 8.360 nan 0.000 0.477 200 T N 1.024 115.424 114.554 -0.256 0.000 2.777 200 T HA -0.091 4.265 4.350 0.009 0.000 0.266 200 T C 2.019 176.491 174.700 -0.380 0.000 1.040 200 T CA 1.294 63.198 62.100 -0.328 0.000 1.141 200 T CB -0.146 68.415 68.868 -0.512 0.000 0.868 200 T HN 0.041 nan 8.240 nan 0.000 0.444 201 V N 1.324 120.910 119.914 -0.546 0.000 2.358 201 V HA -0.134 3.991 4.120 0.009 0.000 0.246 201 V C 2.639 178.641 176.094 -0.154 0.000 1.047 201 V CA 1.514 63.595 62.300 -0.365 0.000 1.035 201 V CB -0.516 30.985 31.823 -0.537 0.000 0.658 201 V HN 0.370 nan 8.190 nan 0.000 0.452 202 R N -0.191 120.191 120.500 -0.195 0.000 2.083 202 R HA -0.226 4.120 4.340 0.009 0.000 0.237 202 R C 2.408 178.662 176.300 -0.077 0.000 1.137 202 R CA 1.944 57.960 56.100 -0.141 0.000 0.951 202 R CB -0.350 29.878 30.300 -0.121 0.000 0.851 202 R HN 0.643 nan 8.270 nan 0.000 0.434 203 E N 0.262 120.433 120.200 -0.048 0.000 2.085 203 E HA -0.235 4.120 4.350 0.009 0.000 0.194 203 E C 1.775 178.391 176.600 0.026 0.000 0.994 203 E CA 1.194 57.588 56.400 -0.010 0.000 0.801 203 E CB -0.174 29.537 29.700 0.018 0.000 0.743 203 E HN 0.304 nan 8.360 nan 0.000 0.453 204 F N 1.085 120.999 119.950 -0.060 0.000 2.095 204 F HA -0.229 4.304 4.527 0.010 0.000 0.298 204 F C 1.982 177.747 175.800 -0.058 0.000 1.104 204 F CA 1.427 59.428 58.000 0.002 0.000 1.232 204 F CB -0.040 39.062 39.000 0.170 0.000 0.987 204 F HN 0.018 nan 8.300 nan 0.000 0.475 205 L N 0.057 121.216 121.223 -0.107 0.000 2.083 205 L HA -0.200 4.145 4.340 0.009 0.000 0.209 205 L C 2.287 179.022 176.870 -0.225 0.000 1.083 205 L CA 1.539 56.242 54.840 -0.229 0.000 0.752 205 L CB -0.697 41.266 42.059 -0.160 0.000 0.899 205 L HN 0.209 nan 8.230 nan 0.000 0.433 206 E N 0.222 120.323 120.200 -0.165 0.000 2.106 206 E HA -0.186 4.170 4.350 0.009 0.000 0.192 206 E C 2.267 178.761 176.600 -0.176 0.000 0.984 206 E CA 1.050 57.366 56.400 -0.140 0.000 0.806 206 E CB -0.042 29.601 29.700 -0.094 0.000 0.750 206 E HN 0.484 nan 8.360 nan 0.000 0.458 207 I N 0.519 120.945 120.570 -0.241 0.000 2.252 207 I HA -0.253 3.923 4.170 0.009 0.000 0.245 207 I C 2.027 177.970 176.117 -0.289 0.000 1.102 207 I CA 0.692 61.805 61.300 -0.311 0.000 1.385 207 I CB -0.063 37.659 38.000 -0.463 0.000 1.064 207 I HN 0.091 nan 8.210 nan 0.000 0.414 208 L N 0.481 121.480 121.223 -0.373 0.000 2.056 208 L HA -0.184 4.162 4.340 0.009 0.000 0.207 208 L C 2.431 179.171 176.870 -0.216 0.000 1.078 208 L CA 1.758 56.396 54.840 -0.337 0.000 0.749 208 L CB -0.740 41.039 42.059 -0.466 0.000 0.901 208 L HN 0.205 nan 8.230 nan 0.000 0.433 209 E N -0.485 119.599 120.200 -0.194 0.000 2.038 209 E HA -0.299 4.057 4.350 0.009 0.000 0.195 209 E C 2.152 178.690 176.600 -0.104 0.000 1.000 209 E CA 1.514 57.833 56.400 -0.136 0.000 0.803 209 E CB -0.182 29.445 29.700 -0.121 0.000 0.750 209 E HN 0.386 nan 8.360 nan 0.000 0.448 210 K N 0.545 120.884 120.400 -0.101 0.000 2.026 210 K HA -0.149 4.177 4.320 0.009 0.000 0.208 210 K C 2.182 178.744 176.600 -0.062 0.000 1.048 210 K CA 1.902 58.147 56.287 -0.070 0.000 0.929 210 K CB -0.094 32.371 32.500 -0.059 0.000 0.713 210 K HN 0.013 nan 8.250 nan 0.000 0.439 211 T N 2.005 116.511 114.554 -0.080 0.000 2.674 211 T HA -0.113 4.243 4.350 0.009 0.000 0.265 211 T C 1.853 176.519 174.700 -0.057 0.000 1.039 211 T CA 1.574 63.636 62.100 -0.062 0.000 1.150 211 T CB -0.191 68.631 68.868 -0.076 0.000 0.864 211 T HN 0.167 nan 8.240 nan 0.000 0.427 212 L N 0.841 122.019 121.223 -0.075 0.000 2.093 212 L HA -0.061 4.285 4.340 0.009 0.000 0.208 212 L C 2.856 179.697 176.870 -0.047 0.000 1.085 212 L CA 0.841 55.645 54.840 -0.061 0.000 0.755 212 L CB -0.627 41.385 42.059 -0.079 0.000 0.904 212 L HN 0.216 nan 8.230 nan 0.000 0.435 213 S N -0.071 115.598 115.700 -0.050 0.000 2.382 213 S HA -0.209 4.266 4.470 0.009 0.000 0.228 213 S C 1.703 176.286 174.600 -0.027 0.000 1.027 213 S CA 1.376 59.553 58.200 -0.038 0.000 0.991 213 S CB -0.237 62.939 63.200 -0.040 0.000 0.823 213 S HN 0.599 nan 8.310 nan 0.000 0.469 214 Q N 0.397 120.181 119.800 -0.026 0.000 2.322 214 Q HA 0.346 4.691 4.340 0.009 0.000 0.203 214 Q C 0.956 176.948 176.000 -0.012 0.000 0.923 214 Q CA 0.487 56.280 55.803 -0.016 0.000 0.949 214 Q CB -0.182 28.548 28.738 -0.013 0.000 1.039 214 Q HN 0.397 nan 8.270 nan 0.000 0.496 215 G N 0.012 108.803 108.800 -0.015 0.000 2.155 215 G HA2 -0.274 3.691 3.960 0.009 0.000 0.257 215 G HA3 -0.274 3.691 3.960 0.009 0.000 0.257 215 G C 0.338 175.235 174.900 -0.005 0.000 0.983 215 G CA -0.074 45.020 45.100 -0.009 0.000 0.676 215 G HN 0.729 nan 8.290 nan 0.000 0.528 216 G N -0.804 107.990 108.800 -0.010 0.000 2.537 216 G HA2 0.628 4.593 3.960 0.009 0.000 0.297 216 G HA3 0.628 4.593 3.960 0.009 0.000 0.297 216 G C -0.121 174.773 174.900 -0.009 0.000 1.310 216 G CA -0.669 44.427 45.100 -0.006 0.000 1.027 216 G HN 0.435 nan 8.290 nan 0.000 0.505 217 K N -0.469 119.927 120.400 -0.006 0.000 2.221 217 K HA 0.496 4.822 4.320 0.009 0.000 0.258 217 K C -1.145 175.440 176.600 -0.025 0.000 0.944 217 K CA -0.670 55.611 56.287 -0.010 0.000 0.823 217 K CB 2.667 35.165 32.500 -0.003 0.000 1.113 217 K HN 0.139 nan 8.250 nan 0.000 0.431 218 V N 4.873 124.764 119.914 -0.039 0.000 2.350 218 V HA 0.257 4.382 4.120 0.009 0.000 0.276 218 V C -0.285 175.779 176.094 -0.050 0.000 1.028 218 V CA -0.720 61.548 62.300 -0.053 0.000 0.860 218 V CB 0.552 32.321 31.823 -0.089 0.000 0.990 218 V HN 0.569 nan 8.190 nan 0.000 0.453 219 L N 6.757 127.945 121.223 -0.058 0.000 2.287 219 L HA 0.616 4.962 4.340 0.009 0.000 0.287 219 L C -0.536 176.276 176.870 -0.097 0.000 1.022 219 L CA -0.312 54.477 54.840 -0.084 0.000 0.814 219 L CB 1.466 43.480 42.059 -0.076 0.000 1.217 219 L HN 0.491 nan 8.230 nan 0.000 0.420 220 I N 4.762 125.283 120.570 -0.081 0.000 2.437 220 I HA 0.320 4.495 4.170 0.009 0.000 0.279 220 I C -2.389 173.678 176.117 -0.082 0.000 1.028 220 I CA -1.936 59.319 61.300 -0.076 0.000 1.142 220 I CB 1.826 39.823 38.000 -0.006 0.000 1.266 220 I HN 0.275 nan 8.210 nan 0.000 0.461 221 P HA 0.159 nan 4.420 nan 0.000 0.271 221 P C -0.370 176.886 177.300 -0.074 0.000 1.220 221 P CA 0.146 63.198 63.100 -0.079 0.000 0.768 221 P CB 0.971 32.644 31.700 -0.046 0.000 0.848 222 T N 2.765 117.253 114.554 -0.111 0.000 2.885 222 T HA 0.513 4.869 4.350 0.009 0.000 0.322 222 T C -1.214 173.411 174.700 -0.125 0.000 1.387 222 T CA -0.565 61.478 62.100 -0.095 0.000 1.041 222 T CB 0.281 69.135 68.868 -0.023 0.000 1.287 222 T HN -0.029 nan 8.240 nan 0.000 0.491 223 F N 1.781 121.773 119.950 0.070 0.000 2.380 223 F HA 0.548 5.081 4.527 0.010 0.000 0.325 223 F C 1.617 177.451 175.800 0.056 0.000 1.136 223 F CA -0.285 57.756 58.000 0.069 0.000 1.171 223 F CB 1.089 40.132 39.000 0.070 0.000 1.230 223 F HN 0.745 nan 8.300 nan 0.000 0.554 224 A N 1.549 124.542 122.820 0.288 0.000 2.178 224 A HA 0.102 4.427 4.320 0.009 0.000 0.211 224 A C 1.669 179.319 177.584 0.111 0.000 1.157 224 A CA 0.490 52.617 52.037 0.150 0.000 0.780 224 A CB -0.572 18.500 19.000 0.119 0.000 0.828 224 A HN 0.578 nan 8.150 nan 0.000 0.476 225 V N -0.769 119.245 119.914 0.167 0.000 2.488 225 V HA -0.048 4.077 4.120 0.009 0.000 0.246 225 V C 2.112 178.278 176.094 0.119 0.000 1.046 225 V CA 2.017 64.399 62.300 0.136 0.000 1.053 225 V CB -0.099 31.845 31.823 0.201 0.000 0.679 225 V HN 0.664 nan 8.190 nan 0.000 0.458 226 E N -1.080 119.203 120.200 0.138 0.000 2.624 226 E HA 0.031 4.387 4.350 0.009 0.000 0.192 226 E C 2.023 178.699 176.600 0.128 0.000 0.961 226 E CA -0.050 56.438 56.400 0.147 0.000 1.632 226 E CB 0.385 30.133 29.700 0.080 0.000 2.082 226 E HN 0.250 nan 8.360 nan 0.000 1.040 227 R N 1.571 122.147 120.500 0.126 0.000 2.073 227 R HA 0.100 4.446 4.340 0.009 0.000 0.234 227 R C 2.093 178.420 176.300 0.046 0.000 1.134 227 R CA 2.094 58.251 56.100 0.095 0.000 0.952 227 R CB -0.775 29.608 30.300 0.138 0.000 0.850 227 R HN 0.141 nan 8.270 nan 0.000 0.433 228 A N 0.047 122.897 122.820 0.051 0.000 1.908 228 A HA -0.218 4.107 4.320 0.009 0.000 0.218 228 A C 2.040 179.647 177.584 0.037 0.000 1.181 228 A CA 1.770 53.819 52.037 0.020 0.000 0.627 228 A CB -0.517 18.493 19.000 0.016 0.000 0.818 228 A HN 0.427 nan 8.150 nan 0.000 0.445 229 Q N -0.614 119.209 119.800 0.038 0.000 2.167 229 Q HA -0.091 4.255 4.340 0.009 0.000 0.202 229 Q C 1.912 178.121 176.000 0.349 0.000 0.970 229 Q CA 1.507 57.370 55.803 0.099 0.000 0.855 229 Q CB -0.236 28.397 28.738 -0.174 0.000 0.911 229 Q HN 0.869 nan 8.270 nan 0.000 0.438 230 E N 0.082 120.444 120.200 0.271 0.000 2.106 230 E HA -0.165 4.190 4.350 0.009 0.000 0.192 230 E C 1.434 178.178 176.600 0.240 0.000 0.984 230 E CA 0.772 57.360 56.400 0.313 0.000 0.806 230 E CB 0.103 29.928 29.700 0.209 0.000 0.750 230 E HN 0.226 nan 8.360 nan 0.000 0.458 231 I N 1.251 121.852 120.570 0.052 0.000 2.252 231 I HA -0.247 3.928 4.170 0.009 0.000 0.245 231 I C 2.381 178.578 176.117 0.133 0.000 1.102 231 I CA 1.072 62.341 61.300 -0.053 0.000 1.385 231 I CB -1.071 36.835 38.000 -0.155 0.000 1.064 231 I HN 0.295 nan 8.210 nan 0.000 0.414 232 L N -0.713 120.612 121.223 0.171 0.000 2.083 232 L HA -0.267 4.079 4.340 0.009 0.000 0.209 232 L C 2.711 179.707 176.870 0.211 0.000 1.083 232 L CA 1.405 56.353 54.840 0.181 0.000 0.752 232 L CB -0.859 41.307 42.059 0.178 0.000 0.899 232 L HN 0.182 nan 8.230 nan 0.000 0.433 233 Y N 0.405 120.793 120.300 0.147 0.000 2.145 233 Y HA -0.225 4.331 4.550 0.010 0.000 0.286 233 Y C 2.424 178.376 175.900 0.087 0.000 1.145 233 Y CA 1.561 59.661 58.100 0.001 0.000 1.148 233 Y CB -0.283 38.145 38.460 -0.054 0.000 0.981 233 Y HN -0.178 nan 8.280 nan 0.000 0.507 234 V N 0.487 120.542 119.914 0.236 0.000 2.343 234 V HA -0.337 3.789 4.120 0.009 0.000 0.247 234 V C 2.457 178.655 176.094 0.173 0.000 1.051 234 V CA 2.096 64.551 62.300 0.259 0.000 1.036 234 V CB -0.773 31.280 31.823 0.384 0.000 0.654 234 V HN 0.447 nan 8.190 nan 0.000 0.451 235 L N -1.375 119.950 121.223 0.170 0.000 2.083 235 L HA -0.205 4.141 4.340 0.009 0.000 0.209 235 L C 2.464 179.335 176.870 0.001 0.000 1.083 235 L CA 1.873 56.776 54.840 0.106 0.000 0.752 235 L CB -0.650 41.476 42.059 0.111 0.000 0.899 235 L HN 0.445 nan 8.230 nan 0.000 0.433 236 Y N 1.210 121.409 120.300 -0.168 0.000 2.184 236 Y HA -0.241 4.315 4.550 0.009 0.000 0.290 236 Y C 2.857 178.552 175.900 -0.342 0.000 1.129 236 Y CA 1.925 59.867 58.100 -0.263 0.000 1.144 236 Y CB -0.538 37.705 38.460 -0.361 0.000 0.995 236 Y HN 0.234 nan 8.280 nan 0.000 0.513 237 T N -3.025 111.147 114.554 -0.636 0.000 3.035 237 T HA -0.088 4.268 4.350 0.009 0.000 0.268 237 T C 1.111 175.365 174.700 -0.743 0.000 1.109 237 T CA 1.628 63.244 62.100 -0.806 0.000 1.119 237 T CB -0.314 68.044 68.868 -0.850 0.000 0.900 237 T HN 0.522 nan 8.240 nan 0.000 0.503 238 H N -0.709 118.229 119.070 -0.220 0.000 3.233 238 H HA 0.396 4.957 4.556 0.009 0.000 0.263 238 H C 2.247 177.380 175.328 -0.324 0.000 1.168 238 H CA 0.171 56.084 56.048 -0.226 0.000 1.159 238 H CB 0.214 29.893 29.762 -0.138 0.000 1.593 238 H HN 0.483 nan 8.280 nan 0.000 0.580 239 G N 1.400 110.111 108.800 -0.148 0.000 2.479 239 G HA2 -0.312 3.654 3.960 0.009 0.000 0.220 239 G HA3 -0.312 3.654 3.960 0.009 0.000 0.220 239 G C 1.491 176.293 174.900 -0.163 0.000 1.115 239 G CA 1.242 46.259 45.100 -0.138 0.000 0.757 239 G HN 0.578 nan 8.290 nan 0.000 0.560 240 H N 1.165 120.171 119.070 -0.107 0.000 2.460 240 H HA -0.125 4.437 4.556 0.009 0.000 0.297 240 H C 2.133 177.424 175.328 -0.062 0.000 1.103 240 H CA 1.492 57.484 56.048 -0.094 0.000 1.292 240 H CB -0.312 29.382 29.762 -0.113 0.000 1.376 240 H HN 0.521 nan 8.280 nan 0.000 0.531 241 R N 0.616 120.825 120.500 -0.484 0.000 2.388 241 R HA 0.316 4.662 4.340 0.009 0.000 0.247 241 R C -0.373 175.832 176.300 -0.159 0.000 0.931 241 R CA -0.134 55.817 56.100 -0.248 0.000 1.082 241 R CB 0.240 30.332 30.300 -0.347 0.000 1.135 241 R HN 0.244 nan 8.270 nan 0.000 0.525 242 L N 2.330 123.466 121.223 -0.145 0.000 2.331 242 L HA 0.533 4.878 4.340 0.009 0.000 0.275 242 L C -1.967 174.854 176.870 -0.081 0.000 1.022 242 L CA -2.707 52.062 54.840 -0.118 0.000 0.812 242 L CB 1.583 43.565 42.059 -0.130 0.000 1.257 242 L HN -0.029 nan 8.230 nan 0.000 0.435 243 P HA 0.124 nan 4.420 nan 0.000 0.272 243 P C -0.944 176.323 177.300 -0.054 0.000 1.223 243 P CA -0.603 62.464 63.100 -0.055 0.000 0.784 243 P CB 0.510 32.179 31.700 -0.052 0.000 0.923 244 R N 1.027 121.501 120.500 -0.043 0.000 2.538 244 R HA 0.476 4.821 4.340 0.009 0.000 0.282 244 R C 0.267 176.539 176.300 -0.047 0.000 1.009 244 R CA 0.244 56.319 56.100 -0.043 0.000 1.063 244 R CB -0.757 29.524 30.300 -0.033 0.000 0.945 244 R HN 0.706 nan 8.270 nan 0.000 0.414 245 A N 4.826 127.610 122.820 -0.060 0.000 2.594 245 A HA 0.470 4.795 4.320 0.009 0.000 0.296 245 A C -2.693 174.825 177.584 -0.110 0.000 1.056 245 A CA -1.266 50.733 52.037 -0.064 0.000 0.693 245 A CB 1.577 20.544 19.000 -0.055 0.000 1.278 245 A HN 0.481 nan 8.150 nan 0.000 0.408 246 P HA 0.496 nan 4.420 nan 0.000 0.271 246 P C -0.853 176.206 177.300 -0.402 0.000 1.218 246 P CA 0.156 63.040 63.100 -0.361 0.000 0.780 246 P CB 0.672 32.061 31.700 -0.519 0.000 0.901 247 I N 3.159 123.469 120.570 -0.434 0.000 2.437 247 I HA 0.220 4.395 4.170 0.009 0.000 0.279 247 I C -0.395 175.546 176.117 -0.293 0.000 1.028 247 I CA -0.804 60.344 61.300 -0.252 0.000 1.142 247 I CB 0.593 38.522 38.000 -0.119 0.000 1.266 247 I HN 0.250 nan 8.210 nan 0.000 0.461 248 Y N 6.266 126.547 120.300 -0.032 0.000 2.425 248 Y HA 0.297 4.853 4.550 0.009 0.000 0.347 248 Y C 0.097 175.978 175.900 -0.031 0.000 0.976 248 Y CA -0.753 57.328 58.100 -0.031 0.000 1.190 248 Y CB 0.991 39.425 38.460 -0.042 0.000 1.136 248 Y HN 0.418 nan 8.280 nan 0.000 0.517 249 L N 4.797 126.084 121.223 0.107 0.000 2.356 249 L HA 0.243 4.588 4.340 0.009 0.000 0.282 249 L C -0.099 176.818 176.870 0.077 0.000 1.132 249 L CA -0.101 54.776 54.840 0.062 0.000 0.923 249 L CB -0.190 41.884 42.059 0.024 0.000 1.278 249 L HN 0.507 nan 8.230 nan 0.000 0.436 250 D N 2.442 122.893 120.400 0.086 0.000 2.845 250 D HA 0.187 4.832 4.640 0.009 0.000 0.235 250 D C -0.684 175.659 176.300 0.072 0.000 1.158 250 D CA 0.386 54.441 54.000 0.092 0.000 0.990 250 D CB 0.007 40.892 40.800 0.141 0.000 1.094 250 D HN 0.381 nan 8.370 nan 0.000 0.486 251 S N 1.626 117.351 115.700 0.041 0.000 2.614 251 S HA 0.329 4.805 4.470 0.009 0.000 0.259 251 S C -2.252 172.352 174.600 0.006 0.000 1.118 251 S CA -1.033 57.185 58.200 0.031 0.000 1.065 251 S CB 1.394 64.618 63.200 0.039 0.000 1.121 251 S HN -0.069 nan 8.310 nan 0.000 0.458 252 P HA -0.125 nan 4.420 nan 0.000 0.215 252 P C 1.674 178.967 177.300 -0.012 0.000 1.153 252 P CA 1.032 64.112 63.100 -0.032 0.000 0.853 252 P CB 0.044 31.714 31.700 -0.050 0.000 0.788 253 M N -0.748 118.858 119.600 0.010 0.000 2.117 253 M HA -0.164 4.321 4.480 0.009 0.000 0.262 253 M C 1.943 178.244 176.300 0.002 0.000 1.065 253 M CA 2.201 57.513 55.300 0.020 0.000 1.114 253 M CB -0.486 32.144 32.600 0.051 0.000 1.361 253 M HN -0.120 nan 8.290 nan 0.000 0.408 254 A N -0.010 122.812 122.820 0.003 0.000 1.972 254 A HA -0.052 4.274 4.320 0.009 0.000 0.219 254 A C 2.233 179.774 177.584 -0.073 0.000 1.169 254 A CA 1.775 53.793 52.037 -0.032 0.000 0.635 254 A CB -1.578 17.415 19.000 -0.012 0.000 0.810 254 A HN 0.654 nan 8.150 nan 0.000 0.446 255 G N -0.520 108.253 108.800 -0.046 0.000 2.418 255 G HA2 -0.216 3.750 3.960 0.009 0.000 0.217 255 G HA3 -0.216 3.750 3.960 0.009 0.000 0.217 255 G C 1.764 176.630 174.900 -0.057 0.000 1.158 255 G CA 0.814 45.883 45.100 -0.051 0.000 0.771 255 G HN 0.562 nan 8.290 nan 0.000 0.545 256 R N -0.250 120.227 120.500 -0.040 0.000 2.096 256 R HA -0.005 4.340 4.340 0.009 0.000 0.235 256 R C 2.630 178.904 176.300 -0.042 0.000 1.127 256 R CA 1.033 57.117 56.100 -0.027 0.000 0.968 256 R CB -0.488 29.807 30.300 -0.008 0.000 0.861 256 R HN 0.305 nan 8.270 nan 0.000 0.440 257 V N 1.399 121.268 119.914 -0.075 0.000 2.358 257 V HA -0.212 3.914 4.120 0.009 0.000 0.246 257 V C 2.178 178.106 176.094 -0.278 0.000 1.047 257 V CA 1.371 63.603 62.300 -0.114 0.000 1.035 257 V CB -0.407 31.339 31.823 -0.128 0.000 0.658 257 V HN 0.229 nan 8.190 nan 0.000 0.452 258 L N 0.203 121.214 121.223 -0.354 0.000 2.083 258 L HA -0.114 4.231 4.340 0.009 0.000 0.209 258 L C 2.419 179.202 176.870 -0.145 0.000 1.083 258 L CA 2.063 56.642 54.840 -0.436 0.000 0.752 258 L CB -0.699 41.200 42.059 -0.268 0.000 0.899 258 L HN 0.262 nan 8.230 nan 0.000 0.433 259 S N -0.634 115.030 115.700 -0.059 0.000 2.447 259 S HA -0.091 4.384 4.470 0.009 0.000 0.233 259 S C 1.861 176.500 174.600 0.064 0.000 1.006 259 S CA 1.195 59.405 58.200 0.016 0.000 0.957 259 S CB -0.353 62.853 63.200 0.010 0.000 0.773 259 S HN 0.507 nan 8.310 nan 0.000 0.507 260 L N -0.216 121.053 121.223 0.077 0.000 2.270 260 L HA 0.032 4.377 4.340 0.009 0.000 0.210 260 L C 1.753 178.772 176.870 0.247 0.000 1.104 260 L CA 0.778 55.698 54.840 0.132 0.000 0.804 260 L CB -0.226 41.904 42.059 0.119 0.000 0.937 260 L HN 0.372 nan 8.230 nan 0.000 0.450 261 Y N 0.616 120.931 120.300 0.025 0.000 2.139 261 Y HA -0.274 4.281 4.550 0.009 0.000 0.282 261 Y C -0.301 175.672 175.900 0.121 0.000 1.179 261 Y CA 1.061 59.215 58.100 0.090 0.000 1.161 261 Y CB -1.401 37.006 38.460 -0.089 0.000 0.970 261 Y HN 0.318 nan 8.280 nan 0.000 0.511 262 P HA -0.148 nan 4.420 nan 0.000 0.219 262 P C 0.781 178.049 177.300 -0.053 0.000 1.146 262 P CA 1.650 64.789 63.100 0.065 0.000 0.808 262 P CB -0.035 31.774 31.700 0.182 0.000 0.779 263 R N -1.077 119.441 120.500 0.030 0.000 2.275 263 R HA 0.161 4.507 4.340 0.009 0.000 0.199 263 R C 1.188 177.500 176.300 0.020 0.000 0.989 263 R CA 0.535 56.644 56.100 0.015 0.000 1.016 263 R CB -0.232 30.089 30.300 0.035 0.000 0.918 263 R HN 0.256 nan 8.270 nan 0.000 0.473 264 L N 0.277 121.520 121.223 0.034 0.000 2.965 264 L HA 0.153 4.498 4.340 0.009 0.000 0.254 264 L C 1.379 178.289 176.870 0.066 0.000 1.220 264 L CA -0.266 54.616 54.840 0.069 0.000 1.023 264 L CB 0.652 42.650 42.059 -0.102 0.000 1.355 264 L HN -0.083 nan 8.230 nan 0.000 0.545 265 V N 1.073 120.965 119.914 -0.037 0.000 2.317 265 V HA -0.346 3.780 4.120 0.009 0.000 0.251 265 V C 2.730 178.852 176.094 0.047 0.000 1.065 265 V CA 2.561 64.827 62.300 -0.057 0.000 1.049 265 V CB -0.771 30.801 31.823 -0.417 0.000 0.651 265 V HN 0.744 nan 8.190 nan 0.000 0.450 266 R N -0.839 119.590 120.500 -0.117 0.000 2.285 266 R HA -0.156 4.189 4.340 0.009 0.000 0.213 266 R C 1.752 177.829 176.300 -0.372 0.000 1.068 266 R CA 1.683 57.639 56.100 -0.240 0.000 1.004 266 R CB -0.527 29.560 30.300 -0.355 0.000 0.873 266 R HN 0.521 nan 8.270 nan 0.000 0.467 267 Y N -0.169 119.981 120.300 -0.249 0.000 2.466 267 Y HA 0.258 4.813 4.550 0.009 0.000 0.272 267 Y C 0.278 175.870 175.900 -0.513 0.000 1.169 267 Y CA -0.341 57.526 58.100 -0.388 0.000 1.285 267 Y CB 0.200 38.337 38.460 -0.538 0.000 1.078 267 Y HN -0.114 nan 8.280 nan 0.000 0.523 268 F N -0.633 119.331 119.950 0.023 0.000 2.403 268 F HA 0.345 4.878 4.527 0.010 0.000 0.326 268 F C 1.116 176.913 175.800 -0.005 0.000 1.099 268 F CA -1.495 56.515 58.000 0.016 0.000 1.036 268 F CB 0.164 39.225 39.000 0.101 0.000 1.336 268 F HN -0.279 nan 8.300 nan 0.000 0.497 269 S N 0.015 115.846 115.700 0.219 0.000 2.587 269 S HA 0.047 4.522 4.470 0.009 0.000 0.260 269 S C 0.871 175.530 174.600 0.099 0.000 1.353 269 S CA -0.584 57.673 58.200 0.094 0.000 0.995 269 S CB 0.607 63.839 63.200 0.054 0.000 0.912 269 S HN 0.582 nan 8.310 nan 0.000 0.568 270 E N 0.824 121.055 120.200 0.052 0.000 2.110 270 E HA -0.186 4.169 4.350 0.009 0.000 0.193 270 E C 1.915 178.545 176.600 0.049 0.000 0.988 270 E CA 1.457 57.883 56.400 0.044 0.000 0.804 270 E CB -0.474 29.237 29.700 0.019 0.000 0.745 270 E HN 0.932 nan 8.360 nan 0.000 0.458 271 E N 0.781 121.009 120.200 0.046 0.000 2.058 271 E HA -0.157 4.199 4.350 0.009 0.000 0.194 271 E C 2.133 178.778 176.600 0.074 0.000 0.997 271 E CA 1.318 57.736 56.400 0.031 0.000 0.801 271 E CB 0.165 29.914 29.700 0.082 0.000 0.746 271 E HN 0.009 nan 8.360 nan 0.000 0.450 272 V N 1.139 121.136 119.914 0.140 0.000 2.358 272 V HA -0.263 3.863 4.120 0.009 0.000 0.246 272 V C 2.431 178.713 176.094 0.314 0.000 1.047 272 V CA 2.056 64.475 62.300 0.199 0.000 1.035 272 V CB -0.556 31.308 31.823 0.069 0.000 0.658 272 V HN 0.337 nan 8.190 nan 0.000 0.452 273 Q N -0.272 119.699 119.800 0.284 0.000 2.135 273 Q HA -0.192 4.154 4.340 0.009 0.000 0.204 273 Q C 2.388 178.519 176.000 0.218 0.000 0.981 273 Q CA 1.721 57.698 55.803 0.289 0.000 0.856 273 Q CB -0.386 28.451 28.738 0.166 0.000 0.902 273 Q HN 0.689 nan 8.270 nan 0.000 0.425 274 A N 0.228 123.110 122.820 0.102 0.000 1.930 274 A HA -0.210 4.115 4.320 0.009 0.000 0.217 274 A C 1.485 179.088 177.584 0.031 0.000 1.175 274 A CA 1.499 53.550 52.037 0.024 0.000 0.627 274 A CB -0.663 18.294 19.000 -0.072 0.000 0.815 274 A HN 0.402 nan 8.150 nan 0.000 0.443 275 H N -2.205 116.905 119.070 0.067 0.000 2.293 275 H HA -0.104 4.458 4.556 0.009 0.000 0.300 275 H C 1.771 177.078 175.328 -0.036 0.000 1.082 275 H CA 1.962 57.999 56.048 -0.018 0.000 1.308 275 H CB -0.210 29.488 29.762 -0.106 0.000 1.375 275 H HN 0.517 nan 8.280 nan 0.000 0.495 276 F N -0.073 119.971 119.950 0.158 0.000 2.161 276 F HA -0.181 4.351 4.527 0.009 0.000 0.300 276 F C 2.257 178.103 175.800 0.077 0.000 1.089 276 F CA 0.698 58.758 58.000 0.099 0.000 1.282 276 F CB -0.359 38.704 39.000 0.105 0.000 1.010 276 F HN 0.148 nan 8.300 nan 0.000 0.485 277 L N 0.148 121.519 121.223 0.247 0.000 2.191 277 L HA -0.184 4.161 4.340 0.009 0.000 0.212 277 L C 1.973 178.908 176.870 0.109 0.000 1.103 277 L CA 1.759 56.687 54.840 0.147 0.000 0.769 277 L CB -0.807 41.313 42.059 0.100 0.000 0.908 277 L HN 0.192 nan 8.230 nan 0.000 0.438 278 Q N -0.837 119.024 119.800 0.102 0.000 2.482 278 Q HA 0.117 4.462 4.340 0.009 0.000 0.209 278 Q C 1.410 177.453 176.000 0.071 0.000 0.961 278 Q CA 0.625 56.474 55.803 0.076 0.000 0.945 278 Q CB 0.050 28.835 28.738 0.078 0.000 1.012 278 Q HN 0.717 nan 8.270 nan 0.000 0.515 279 G N 0.583 109.438 108.800 0.091 0.000 2.213 279 G HA2 -0.176 3.789 3.960 0.009 0.000 0.236 279 G HA3 -0.176 3.789 3.960 0.009 0.000 0.236 279 G C 0.025 174.955 174.900 0.049 0.000 0.991 279 G CA -0.254 44.894 45.100 0.080 0.000 0.629 279 G HN 0.042 nan 8.290 nan 0.000 0.517 280 K N 0.543 120.937 120.400 -0.011 0.000 2.259 280 K HA 0.440 4.766 4.320 0.009 0.000 0.252 280 K C -0.619 175.773 176.600 -0.346 0.000 0.936 280 K CA -1.170 55.048 56.287 -0.115 0.000 0.810 280 K CB 1.380 33.822 32.500 -0.096 0.000 1.143 280 K HN 0.132 nan 8.250 nan 0.000 0.427 281 N N 4.453 122.933 118.700 -0.367 0.000 2.399 281 N HA 0.047 4.792 4.740 0.009 0.000 0.259 281 N C -1.624 173.383 175.510 -0.838 0.000 1.160 281 N CA -1.480 51.240 53.050 -0.550 0.000 0.946 281 N CB 0.745 39.159 38.487 -0.123 0.000 1.156 281 N HN 0.229 nan 8.380 nan 0.000 0.489 282 P HA -0.047 nan 4.420 nan 0.000 0.239 282 P C 0.262 177.026 177.300 -0.893 0.000 1.184 282 P CA 0.709 63.062 63.100 -1.246 0.000 0.760 282 P CB -0.067 31.109 31.700 -0.873 0.000 0.884 283 F N 0.108 119.850 119.950 -0.345 0.000 2.660 283 F HA 0.250 4.783 4.527 0.010 0.000 0.302 283 F C 1.286 177.001 175.800 -0.141 0.000 1.103 283 F CA -0.027 57.913 58.000 -0.100 0.000 1.340 283 F CB 0.164 39.180 39.000 0.026 0.000 1.048 283 F HN -0.289 nan 8.300 nan 0.000 0.551 284 R N 1.703 122.105 120.500 -0.165 0.000 2.494 284 R HA 0.253 4.599 4.340 0.009 0.000 0.284 284 R C -2.653 173.587 176.300 -0.100 0.000 1.525 284 R CA -1.592 54.447 56.100 -0.102 0.000 1.460 284 R CB 0.709 30.953 30.300 -0.093 0.000 1.134 284 R HN -0.076 nan 8.270 nan 0.000 0.592 285 P HA 0.062 nan 4.420 nan 0.000 0.272 285 P C -0.277 177.053 177.300 0.050 0.000 1.230 285 P CA -0.279 62.897 63.100 0.126 0.000 0.788 285 P CB 0.854 32.608 31.700 0.091 0.000 0.949 286 A N 1.011 123.863 122.820 0.053 0.000 2.511 286 A HA 0.419 4.745 4.320 0.009 0.000 0.242 286 A C 1.446 179.010 177.584 -0.033 0.000 1.069 286 A CA 0.713 52.754 52.037 0.006 0.000 0.763 286 A CB -1.400 17.601 19.000 0.002 0.000 1.001 286 A HN 0.927 nan 8.150 nan 0.000 0.498 287 G N 0.408 109.176 108.800 -0.054 0.000 2.176 287 G HA2 -0.114 3.852 3.960 0.009 0.000 0.253 287 G HA3 -0.114 3.852 3.960 0.009 0.000 0.253 287 G C 0.134 174.949 174.900 -0.142 0.000 0.979 287 G CA 0.260 45.300 45.100 -0.100 0.000 0.641 287 G HN 1.651 nan 8.290 nan 0.000 0.530 288 L N 0.693 121.859 121.223 -0.094 0.000 2.490 288 L HA 0.728 5.074 4.340 0.009 0.000 0.274 288 L C 0.004 176.814 176.870 -0.100 0.000 1.201 288 L CA -0.025 54.759 54.840 -0.093 0.000 0.869 288 L CB 1.089 43.122 42.059 -0.043 0.000 1.123 288 L HN 0.206 nan 8.230 nan 0.000 0.484 289 E N 2.882 123.018 120.200 -0.107 0.000 2.291 289 E HA 0.456 4.812 4.350 0.009 0.000 0.276 289 E C -1.641 174.978 176.600 0.032 0.000 0.896 289 E CA -0.395 55.977 56.400 -0.046 0.000 0.774 289 E CB 1.856 31.491 29.700 -0.108 0.000 1.227 289 E HN 0.358 nan 8.360 nan 0.000 0.413 290 V N 4.204 124.140 119.914 0.037 0.000 2.370 290 V HA 0.356 4.481 4.120 0.009 0.000 0.279 290 V C -0.262 175.863 176.094 0.050 0.000 1.029 290 V CA -0.827 61.494 62.300 0.036 0.000 0.870 290 V CB 1.481 33.307 31.823 0.004 0.000 0.984 290 V HN 0.508 nan 8.190 nan 0.000 0.451 291 V N 5.498 125.451 119.914 0.065 0.000 2.368 291 V HA 0.285 4.410 4.120 0.009 0.000 0.266 291 V C 1.045 177.115 176.094 -0.040 0.000 1.045 291 V CA -0.291 62.035 62.300 0.044 0.000 0.899 291 V CB 1.032 32.897 31.823 0.069 0.000 1.006 291 V HN 0.889 nan 8.190 nan 0.000 0.470 292 E N 2.692 122.820 120.200 -0.121 0.000 2.122 292 E HA 0.034 4.390 4.350 0.009 0.000 0.190 292 E C 0.210 176.477 176.600 -0.554 0.000 0.977 292 E CA 0.988 57.171 56.400 -0.361 0.000 0.820 292 E CB 0.250 29.649 29.700 -0.502 0.000 0.770 292 E HN 0.835 nan 8.360 nan 0.000 0.462 293 H N -1.334 117.743 119.070 0.012 0.000 2.710 293 H HA 0.256 4.817 4.556 0.009 0.000 0.361 293 H C 1.076 176.393 175.328 -0.019 0.000 1.175 293 H CA -0.300 55.746 56.048 -0.002 0.000 1.206 293 H CB 1.462 31.221 29.762 -0.005 0.000 1.750 293 H HN -0.244 nan 8.280 nan 0.000 0.553 294 T N 0.509 115.130 114.554 0.112 0.000 2.699 294 T HA -0.197 4.158 4.350 0.009 0.000 0.268 294 T C 1.427 176.113 174.700 -0.023 0.000 1.036 294 T CA 1.930 64.033 62.100 0.006 0.000 1.147 294 T CB -0.167 68.691 68.868 -0.017 0.000 0.862 294 T HN 0.559 nan 8.240 nan 0.000 0.446 295 E N 1.390 121.594 120.200 0.007 0.000 2.049 295 E HA -0.080 4.276 4.350 0.009 0.000 0.198 295 E C 2.415 179.000 176.600 -0.025 0.000 1.007 295 E CA 1.428 57.817 56.400 -0.019 0.000 0.809 295 E CB -0.569 29.126 29.700 -0.009 0.000 0.749 295 E HN 0.528 nan 8.360 nan 0.000 0.450 296 A N 0.093 122.914 122.820 0.002 0.000 1.968 296 A HA -0.144 4.181 4.320 0.009 0.000 0.217 296 A C 2.278 179.831 177.584 -0.052 0.000 1.169 296 A CA 1.603 53.629 52.037 -0.019 0.000 0.638 296 A CB -0.673 18.335 19.000 0.013 0.000 0.812 296 A HN 0.228 nan 8.150 nan 0.000 0.446 297 S N -0.368 115.313 115.700 -0.032 0.000 2.348 297 S HA -0.184 4.292 4.470 0.009 0.000 0.221 297 S C 2.140 176.704 174.600 -0.061 0.000 1.033 297 S CA 1.645 59.832 58.200 -0.021 0.000 1.010 297 S CB -0.263 62.920 63.200 -0.029 0.000 0.891 297 S HN 0.493 nan 8.310 nan 0.000 0.442 298 K N 1.358 121.687 120.400 -0.118 0.000 2.063 298 K HA -0.003 4.323 4.320 0.009 0.000 0.208 298 K C 2.331 178.861 176.600 -0.116 0.000 1.048 298 K CA 1.230 57.428 56.287 -0.148 0.000 0.928 298 K CB -0.995 31.412 32.500 -0.156 0.000 0.713 298 K HN 0.464 nan 8.250 nan 0.000 0.442 299 A N 1.576 124.339 122.820 -0.096 0.000 1.978 299 A HA -0.143 4.183 4.320 0.009 0.000 0.220 299 A C 2.261 179.785 177.584 -0.100 0.000 1.170 299 A CA 1.242 53.224 52.037 -0.092 0.000 0.636 299 A CB -0.657 18.298 19.000 -0.075 0.000 0.810 299 A HN 0.211 nan 8.150 nan 0.000 0.448 300 L N -0.271 120.891 121.223 -0.103 0.000 2.201 300 L HA -0.182 4.164 4.340 0.009 0.000 0.212 300 L C 2.066 178.923 176.870 -0.022 0.000 1.105 300 L CA 0.861 55.630 54.840 -0.119 0.000 0.775 300 L CB -0.684 41.279 42.059 -0.160 0.000 0.913 300 L HN 0.383 nan 8.230 nan 0.000 0.440 301 N N 1.122 119.823 118.700 0.002 0.000 2.149 301 N HA -0.186 4.560 4.740 0.009 0.000 0.188 301 N C 1.793 177.254 175.510 -0.082 0.000 1.019 301 N CA 1.393 54.440 53.050 -0.007 0.000 0.857 301 N CB -0.211 38.176 38.487 -0.167 0.000 0.997 301 N HN 0.453 nan 8.380 nan 0.000 0.426 302 R N 0.232 120.662 120.500 -0.117 0.000 2.308 302 R HA 0.418 4.764 4.340 0.009 0.000 0.202 302 R C 0.447 176.716 176.300 -0.051 0.000 0.898 302 R CA -0.246 55.798 56.100 -0.093 0.000 1.046 302 R CB -0.595 29.636 30.300 -0.114 0.000 1.026 302 R HN -0.002 nan 8.270 nan 0.000 0.512 303 A N 3.490 126.280 122.820 -0.049 0.000 2.425 303 A HA 0.472 4.798 4.320 0.009 0.000 0.249 303 A C -2.098 175.479 177.584 -0.012 0.000 1.084 303 A CA -1.413 50.605 52.037 -0.031 0.000 0.781 303 A CB -0.099 18.874 19.000 -0.045 0.000 1.019 303 A HN 0.232 nan 8.150 nan 0.000 0.490 304 P HA 0.281 nan 4.420 nan 0.000 0.276 304 P C 0.484 177.796 177.300 0.019 0.000 1.244 304 P CA 0.057 63.162 63.100 0.008 0.000 0.801 304 P CB 0.875 32.579 31.700 0.007 0.000 1.006 305 G N 1.298 110.108 108.800 0.018 0.000 2.553 305 G HA2 0.377 4.343 3.960 0.009 0.000 0.278 305 G HA3 0.377 4.343 3.960 0.009 0.000 0.278 305 G C -2.253 172.658 174.900 0.019 0.000 1.349 305 G CA -1.080 44.034 45.100 0.023 0.000 1.037 305 G HN 0.446 nan 8.290 nan 0.000 0.508 306 P HA 0.365 nan 4.420 nan 0.000 0.278 306 P C -0.551 176.766 177.300 0.028 0.000 1.238 306 P CA 0.053 63.156 63.100 0.006 0.000 0.794 306 P CB 1.312 33.004 31.700 -0.014 0.000 0.955 307 M N 0.287 119.905 119.600 0.029 0.000 2.605 307 M HA 0.496 4.981 4.480 0.009 0.000 0.281 307 M C -2.030 174.290 176.300 0.034 0.000 1.166 307 M CA -1.026 54.316 55.300 0.070 0.000 0.875 307 M CB 1.625 34.354 32.600 0.216 0.000 1.732 307 M HN -0.103 nan 8.290 nan 0.000 0.504 308 V N 2.044 121.976 119.914 0.031 0.000 2.459 308 V HA 0.763 4.888 4.120 0.009 0.000 0.295 308 V C -0.780 175.347 176.094 0.056 0.000 1.029 308 V CA -0.653 61.650 62.300 0.005 0.000 0.874 308 V CB 1.882 33.691 31.823 -0.024 0.000 0.985 308 V HN 0.700 nan 8.190 nan 0.000 0.438 309 V N 6.228 126.141 119.914 -0.002 0.000 2.443 309 V HA 0.482 4.607 4.120 0.009 0.000 0.293 309 V C -0.786 175.269 176.094 -0.064 0.000 1.021 309 V CA -0.515 61.755 62.300 -0.050 0.000 0.848 309 V CB 1.623 33.288 31.823 -0.263 0.000 0.998 309 V HN 0.592 nan 8.190 nan 0.000 0.424 310 L N 4.672 125.885 121.223 -0.016 0.000 2.296 310 L HA 0.941 5.286 4.340 0.009 0.000 0.286 310 L C 0.246 177.119 176.870 0.005 0.000 1.023 310 L CA 0.102 54.937 54.840 -0.008 0.000 0.812 310 L CB 1.524 43.590 42.059 0.012 0.000 1.223 310 L HN 0.840 nan 8.230 nan 0.000 0.421 311 A N 1.671 124.497 122.820 0.009 0.000 2.612 311 A HA 0.889 5.215 4.320 0.009 0.000 0.293 311 A C -0.450 177.144 177.584 0.017 0.000 1.075 311 A CA -0.082 51.988 52.037 0.055 0.000 0.680 311 A CB 1.176 20.273 19.000 0.162 0.000 1.279 311 A HN 0.720 nan 8.150 nan 0.000 0.411 312 G N -0.421 108.393 108.800 0.022 0.000 2.601 312 G HA2 0.545 4.511 3.960 0.009 0.000 0.317 312 G HA3 0.545 4.511 3.960 0.009 0.000 0.317 312 G C 0.096 174.997 174.900 0.001 0.000 1.246 312 G CA 0.176 45.255 45.100 -0.036 0.000 1.012 312 G HN 1.176 nan 8.290 nan 0.000 0.494 313 S N -1.363 114.324 115.700 -0.021 0.000 2.572 313 S HA 0.344 4.820 4.470 0.009 0.000 0.279 313 S C 1.828 176.233 174.600 -0.325 0.000 1.341 313 S CA 0.303 58.441 58.200 -0.103 0.000 1.043 313 S CB 0.764 63.962 63.200 -0.004 0.000 0.887 313 S HN 0.931 nan 8.310 nan 0.000 0.516 314 G N 3.343 111.595 108.800 -0.912 0.000 2.462 314 G HA2 -0.133 3.832 3.960 0.009 0.000 0.220 314 G HA3 -0.133 3.832 3.960 0.009 0.000 0.220 314 G C 0.846 175.382 174.900 -0.606 0.000 1.121 314 G CA 0.675 45.017 45.100 -1.263 0.000 0.758 314 G HN 0.708 nan 8.290 nan 0.000 0.559 315 M N 0.140 119.527 119.600 -0.355 0.000 2.685 315 M HA 0.387 4.872 4.480 0.009 0.000 0.355 315 M C 0.328 176.638 176.300 0.018 0.000 1.197 315 M CA -0.180 55.108 55.300 -0.019 0.000 0.947 315 M CB 0.579 33.272 32.600 0.155 0.000 1.346 315 M HN 0.045 nan 8.290 nan 0.000 0.516 316 L N -0.822 120.398 121.223 -0.006 0.000 4.179 316 L HA -0.322 4.023 4.340 0.009 0.000 0.418 316 L C 1.515 178.397 176.870 0.021 0.000 1.168 316 L CA 0.352 55.205 54.840 0.022 0.000 0.972 316 L CB -2.124 39.975 42.059 0.067 0.000 2.005 316 L HN 0.524 nan 8.230 nan 0.000 0.935 317 A N -0.515 122.326 122.820 0.035 0.000 2.119 317 A HA 0.454 4.780 4.320 0.009 0.000 0.217 317 A C 1.367 178.970 177.584 0.031 0.000 1.153 317 A CA 1.740 53.805 52.037 0.046 0.000 0.692 317 A CB -0.034 19.016 19.000 0.083 0.000 0.799 317 A HN 0.976 nan 8.150 nan 0.000 0.458 318 G N -3.887 104.926 108.800 0.022 0.000 2.336 318 G HA2 0.565 4.531 3.960 0.009 0.000 0.286 318 G HA3 0.565 4.531 3.960 0.009 0.000 0.286 318 G C 0.207 175.121 174.900 0.023 0.000 1.269 318 G CA 0.277 45.385 45.100 0.013 0.000 0.873 318 G HN 2.016 nan 8.290 nan 0.000 0.494 319 G N -1.220 107.607 108.800 0.044 0.000 2.710 319 G HA2 0.017 3.983 3.960 0.009 0.000 0.668 319 G HA3 0.017 3.983 3.960 0.009 0.000 0.668 319 G C 0.721 175.681 174.900 0.100 0.000 1.320 319 G CA 0.608 45.749 45.100 0.070 0.000 0.860 319 G HN 1.040 nan 8.290 nan 0.000 0.538 320 R N -0.633 119.933 120.500 0.109 0.000 2.127 320 R HA -0.076 4.269 4.340 0.009 0.000 0.238 320 R C 2.698 179.031 176.300 0.054 0.000 1.134 320 R CA 1.623 57.781 56.100 0.096 0.000 0.975 320 R CB -0.287 30.051 30.300 0.063 0.000 0.865 320 R HN 0.517 nan 8.270 nan 0.000 0.447 321 I N 1.385 122.035 120.570 0.134 0.000 2.248 321 I HA -0.276 3.900 4.170 0.009 0.000 0.248 321 I C 1.822 177.980 176.117 0.068 0.000 1.107 321 I CA 1.496 62.902 61.300 0.176 0.000 1.373 321 I CB -0.089 37.960 38.000 0.081 0.000 1.055 321 I HN 0.136 nan 8.210 nan 0.000 0.418 322 L N -0.699 120.506 121.223 -0.030 0.000 2.083 322 L HA -0.243 4.102 4.340 0.009 0.000 0.209 322 L C 2.566 179.314 176.870 -0.204 0.000 1.083 322 L CA 1.264 56.023 54.840 -0.136 0.000 0.752 322 L CB -1.160 40.762 42.059 -0.227 0.000 0.899 322 L HN 0.380 nan 8.230 nan 0.000 0.433 323 H N -1.168 117.841 119.070 -0.101 0.000 2.389 323 H HA -0.101 4.460 4.556 0.009 0.000 0.299 323 H C 2.315 177.626 175.328 -0.028 0.000 1.081 323 H CA 1.246 57.236 56.048 -0.096 0.000 1.345 323 H CB -0.107 29.571 29.762 -0.139 0.000 1.393 323 H HN 0.444 nan 8.280 nan 0.000 0.520 324 H N 0.208 119.374 119.070 0.159 0.000 2.353 324 H HA -0.087 4.474 4.556 0.009 0.000 0.300 324 H C 2.344 177.704 175.328 0.053 0.000 1.090 324 H CA 0.646 56.756 56.048 0.103 0.000 1.327 324 H CB -0.097 29.694 29.762 0.047 0.000 1.383 324 H HN 0.164 nan 8.280 nan 0.000 0.508 325 L N 1.187 122.480 121.223 0.115 0.000 2.027 325 L HA -0.108 4.237 4.340 0.009 0.000 0.206 325 L C 2.582 179.436 176.870 -0.027 0.000 1.074 325 L CA 1.396 56.254 54.840 0.031 0.000 0.745 325 L CB -0.843 41.216 42.059 -0.000 0.000 0.898 325 L HN 0.149 nan 8.230 nan 0.000 0.433 326 K N -1.133 119.200 120.400 -0.111 0.000 2.074 326 K HA -0.218 4.107 4.320 0.009 0.000 0.209 326 K C 1.827 178.252 176.600 -0.292 0.000 1.048 326 K CA 1.586 57.721 56.287 -0.253 0.000 0.926 326 K CB -0.059 32.189 32.500 -0.419 0.000 0.713 326 K HN 0.456 nan 8.250 nan 0.000 0.444 327 H N -2.293 116.796 119.070 0.030 0.000 2.575 327 H HA 0.126 4.687 4.556 0.009 0.000 0.267 327 H C 1.610 176.958 175.328 0.033 0.000 0.966 327 H CA 0.941 57.009 56.048 0.033 0.000 1.165 327 H CB 1.007 30.793 29.762 0.041 0.000 1.433 327 H HN 0.423 nan 8.280 nan 0.000 0.544 328 G N -0.013 108.858 108.800 0.118 0.000 2.781 328 G HA2 0.058 4.023 3.960 0.009 0.000 0.208 328 G HA3 0.058 4.023 3.960 0.009 0.000 0.208 328 G C 1.597 176.522 174.900 0.041 0.000 1.099 328 G CA -0.225 44.924 45.100 0.080 0.000 0.776 328 G HN 0.162 nan 8.290 nan 0.000 0.532 329 L N 1.985 123.222 121.223 0.024 0.000 2.201 329 L HA -0.042 4.303 4.340 0.009 0.000 0.212 329 L C 2.896 179.773 176.870 0.012 0.000 1.105 329 L CA 1.430 56.277 54.840 0.011 0.000 0.775 329 L CB -0.188 41.872 42.059 0.002 0.000 0.913 329 L HN 0.386 nan 8.230 nan 0.000 0.440 330 S N -2.411 113.298 115.700 0.015 0.000 2.562 330 S HA -0.053 4.423 4.470 0.009 0.000 0.221 330 S C 0.650 175.261 174.600 0.019 0.000 0.975 330 S CA -0.144 58.065 58.200 0.015 0.000 0.918 330 S CB -0.226 62.983 63.200 0.016 0.000 0.772 330 S HN 0.267 nan 8.310 nan 0.000 0.531 331 D N 2.690 123.104 120.400 0.023 0.000 2.373 331 D HA 0.302 4.948 4.640 0.009 0.000 0.227 331 D C -1.600 174.711 176.300 0.018 0.000 1.091 331 D CA -2.432 51.581 54.000 0.021 0.000 0.840 331 D CB 1.960 42.776 40.800 0.026 0.000 1.060 331 D HN 0.012 nan 8.370 nan 0.000 0.502 332 P HA -0.118 nan 4.420 nan 0.000 0.221 332 P C 0.980 178.291 177.300 0.018 0.000 1.145 332 P CA 0.644 63.753 63.100 0.015 0.000 0.795 332 P CB 0.480 32.188 31.700 0.012 0.000 0.775 333 R N -1.150 119.359 120.500 0.015 0.000 2.235 333 R HA 0.040 4.386 4.340 0.009 0.000 0.213 333 R C 0.807 177.114 176.300 0.012 0.000 1.059 333 R CA 0.259 56.366 56.100 0.012 0.000 0.997 333 R CB -0.323 29.981 30.300 0.007 0.000 0.884 333 R HN 0.280 nan 8.270 nan 0.000 0.462 334 N N 0.364 119.074 118.700 0.016 0.000 2.408 334 N HA 0.342 5.088 4.740 0.009 0.000 0.260 334 N C -0.804 174.723 175.510 0.028 0.000 1.242 334 N CA -0.015 53.044 53.050 0.014 0.000 0.959 334 N CB 1.202 39.698 38.487 0.015 0.000 1.201 334 N HN 0.059 nan 8.380 nan 0.000 0.511 335 A N 0.461 123.296 122.820 0.025 0.000 2.455 335 A HA 0.503 4.829 4.320 0.009 0.000 0.300 335 A C -1.213 176.391 177.584 0.034 0.000 1.040 335 A CA -0.638 51.440 52.037 0.069 0.000 0.697 335 A CB 0.995 20.037 19.000 0.070 0.000 1.265 335 A HN 0.574 nan 8.150 nan 0.000 0.407 336 L N 3.476 124.726 121.223 0.044 0.000 2.280 336 L HA 0.650 4.996 4.340 0.009 0.000 0.287 336 L C -1.362 175.474 176.870 -0.057 0.000 1.023 336 L CA -0.638 54.147 54.840 -0.091 0.000 0.819 336 L CB 1.350 43.312 42.059 -0.162 0.000 1.212 336 L HN 0.484 nan 8.230 nan 0.000 0.420 337 V N 5.484 125.334 119.914 -0.107 0.000 2.350 337 V HA 0.325 4.450 4.120 0.009 0.000 0.285 337 V C -0.378 175.675 176.094 -0.070 0.000 1.014 337 V CA -0.488 61.833 62.300 0.034 0.000 0.831 337 V CB 1.368 33.298 31.823 0.178 0.000 1.000 337 V HN 0.448 nan 8.190 nan 0.000 0.433 338 F N 4.282 124.323 119.950 0.152 0.000 2.420 338 F HA 0.370 4.902 4.527 0.009 0.000 0.352 338 F C 0.976 176.858 175.800 0.138 0.000 1.108 338 F CA -0.277 57.789 58.000 0.110 0.000 1.162 338 F CB 1.696 40.753 39.000 0.095 0.000 1.118 338 F HN 0.404 nan 8.300 nan 0.000 0.510 339 V N 0.549 120.612 119.914 0.249 0.000 3.380 339 V HA 0.651 4.776 4.120 0.009 0.000 0.307 339 V C 0.366 176.594 176.094 0.224 0.000 1.434 339 V CA 0.186 62.581 62.300 0.158 0.000 1.075 339 V CB 0.063 31.742 31.823 -0.240 0.000 0.954 339 V HN 0.727 nan 8.190 nan 0.000 0.444 340 G N -0.981 107.992 108.800 0.287 0.000 2.706 340 G HA2 0.478 4.443 3.960 0.009 0.000 0.297 340 G HA3 0.478 4.443 3.960 0.009 0.000 0.297 340 G C -1.531 173.578 174.900 0.348 0.000 1.403 340 G CA -1.027 44.272 45.100 0.330 0.000 0.954 340 G HN 0.222 nan 8.290 nan 0.000 0.500 341 Y N 1.286 121.757 120.300 0.286 0.000 2.811 341 Y HA 0.176 4.732 4.550 0.009 0.000 0.334 341 Y C 0.133 176.114 175.900 0.135 0.000 1.247 341 Y CA 0.584 58.825 58.100 0.234 0.000 1.526 341 Y CB 0.712 39.353 38.460 0.302 0.000 1.284 341 Y HN 0.266 nan 8.280 nan 0.000 0.586 342 Q N 8.619 128.008 119.800 -0.685 0.000 2.357 342 Q HA 0.315 4.660 4.340 0.009 0.000 0.266 342 Q C -2.453 173.016 176.000 -0.886 0.000 1.021 342 Q CA -2.146 53.301 55.803 -0.593 0.000 0.784 342 Q CB 1.362 29.724 28.738 -0.627 0.000 1.243 342 Q HN 0.552 nan 8.270 nan 0.000 0.465 343 P HA -0.039 nan 4.420 nan 0.000 0.269 343 P C -0.311 176.899 177.300 -0.151 0.000 1.215 343 P CA -0.184 62.804 63.100 -0.187 0.000 0.780 343 P CB 0.793 32.563 31.700 0.116 0.000 0.898 344 Q N 0.557 120.322 119.800 -0.059 0.000 2.395 344 Q HA 0.297 4.642 4.340 0.009 0.000 0.271 344 Q C 0.880 176.860 176.000 -0.033 0.000 1.026 344 Q CA 0.166 55.940 55.803 -0.048 0.000 0.900 344 Q CB -0.345 28.390 28.738 -0.005 0.000 1.266 344 Q HN 0.833 nan 8.270 nan 0.000 0.430 345 G N 1.390 110.167 108.800 -0.039 0.000 2.205 345 G HA2 -0.256 3.709 3.960 0.009 0.000 0.261 345 G HA3 -0.256 3.709 3.960 0.009 0.000 0.261 345 G C 0.358 175.241 174.900 -0.027 0.000 0.980 345 G CA -0.150 44.934 45.100 -0.026 0.000 0.632 345 G HN 1.091 nan 8.290 nan 0.000 0.533 346 G N -1.015 107.759 108.800 -0.043 0.000 2.535 346 G HA2 0.610 4.576 3.960 0.009 0.000 0.303 346 G HA3 0.610 4.576 3.960 0.009 0.000 0.303 346 G C 1.073 175.949 174.900 -0.040 0.000 1.237 346 G CA 0.082 45.161 45.100 -0.034 0.000 0.986 346 G HN 0.852 nan 8.290 nan 0.000 0.494 347 L N 0.735 121.946 121.223 -0.019 0.000 2.083 347 L HA 0.078 4.423 4.340 0.009 0.000 0.209 347 L C 2.676 179.544 176.870 -0.003 0.000 1.083 347 L CA 2.835 57.673 54.840 -0.002 0.000 0.752 347 L CB -0.969 41.101 42.059 0.018 0.000 0.899 347 L HN 0.587 nan 8.230 nan 0.000 0.433 348 G N -0.835 107.940 108.800 -0.041 0.000 2.446 348 G HA2 -0.305 3.660 3.960 0.009 0.000 0.217 348 G HA3 -0.305 3.660 3.960 0.009 0.000 0.217 348 G C 1.620 176.364 174.900 -0.259 0.000 1.168 348 G CA 1.048 46.043 45.100 -0.176 0.000 0.771 348 G HN 0.662 nan 8.290 nan 0.000 0.551 349 A N 0.736 123.422 122.820 -0.223 0.000 1.908 349 A HA -0.088 4.237 4.320 0.009 0.000 0.218 349 A C 2.183 179.709 177.584 -0.096 0.000 1.181 349 A CA 2.137 54.066 52.037 -0.179 0.000 0.627 349 A CB -0.563 18.351 19.000 -0.142 0.000 0.818 349 A HN 0.528 nan 8.150 nan 0.000 0.445 350 E N -0.220 119.944 120.200 -0.060 0.000 2.085 350 E HA -0.194 4.161 4.350 0.009 0.000 0.194 350 E C 1.844 178.441 176.600 -0.005 0.000 0.994 350 E CA 1.471 57.856 56.400 -0.026 0.000 0.801 350 E CB -0.229 29.462 29.700 -0.015 0.000 0.743 350 E HN 0.687 nan 8.360 nan 0.000 0.453 351 I N 0.648 121.230 120.570 0.019 0.000 2.286 351 I HA -0.218 3.958 4.170 0.009 0.000 0.245 351 I C 2.323 178.478 176.117 0.062 0.000 1.104 351 I CA 0.692 62.033 61.300 0.068 0.000 1.397 351 I CB -0.135 37.966 38.000 0.169 0.000 1.072 351 I HN 0.188 nan 8.210 nan 0.000 0.417 352 I N 1.076 121.659 120.570 0.022 0.000 2.454 352 I HA -0.262 3.914 4.170 0.009 0.000 0.254 352 I C 2.577 178.692 176.117 -0.003 0.000 1.156 352 I CA 1.102 62.404 61.300 0.004 0.000 1.433 352 I CB -0.410 37.532 38.000 -0.097 0.000 1.082 352 I HN 0.175 nan 8.210 nan 0.000 0.432 353 A N 0.437 123.249 122.820 -0.013 0.000 2.209 353 A HA -0.069 4.256 4.320 0.009 0.000 0.212 353 A C 1.209 178.793 177.584 -0.001 0.000 1.158 353 A CA 0.213 52.245 52.037 -0.009 0.000 0.742 353 A CB -0.356 18.636 19.000 -0.014 0.000 0.790 353 A HN 0.479 nan 8.150 nan 0.000 0.472 354 R N -1.550 118.954 120.500 0.007 0.000 3.267 354 R HA -0.119 4.226 4.340 0.009 0.000 0.254 354 R C -2.306 173.996 176.300 0.003 0.000 0.993 354 R CA 0.545 56.649 56.100 0.007 0.000 0.670 354 R CB -2.158 28.142 30.300 0.001 0.000 1.125 354 R HN 0.556 nan 8.270 nan 0.000 0.434 355 P HA 0.109 nan 4.420 nan 0.000 0.275 355 P C -1.618 175.683 177.300 0.002 0.000 1.266 355 P CA -1.119 61.982 63.100 0.001 0.000 0.793 355 P CB 0.434 32.134 31.700 -0.000 0.000 1.074 356 P HA 0.005 nan 4.420 nan 0.000 0.221 356 P C 0.285 177.585 177.300 -0.000 0.000 1.150 356 P CA 1.270 64.370 63.100 0.000 0.000 0.800 356 P CB 0.226 31.926 31.700 -0.001 0.000 0.787 357 A N -1.344 121.475 122.820 -0.001 0.000 2.609 357 A HA 0.641 4.966 4.320 0.009 0.000 0.291 357 A C -1.507 176.074 177.584 -0.004 0.000 1.096 357 A CA -0.489 51.547 52.037 -0.003 0.000 0.684 357 A CB 1.812 20.809 19.000 -0.006 0.000 1.282 357 A HN -0.143 nan 8.150 nan 0.000 0.412 358 V N 0.553 120.463 119.914 -0.007 0.000 2.888 358 V HA 0.533 4.658 4.120 0.009 0.000 0.309 358 V C -0.167 175.915 176.094 -0.018 0.000 1.114 358 V CA -0.663 61.632 62.300 -0.008 0.000 0.940 358 V CB 2.044 33.868 31.823 0.001 0.000 1.021 358 V HN 0.927 nan 8.190 nan 0.000 0.426 359 R N 3.776 124.264 120.500 -0.020 0.000 2.216 359 R HA 0.677 5.023 4.340 0.009 0.000 0.332 359 R C -1.289 174.988 176.300 -0.038 0.000 1.056 359 R CA -0.149 55.934 56.100 -0.029 0.000 0.901 359 R CB 0.430 30.716 30.300 -0.024 0.000 1.039 359 R HN 0.670 nan 8.270 nan 0.000 0.456 360 I N 5.757 126.293 120.570 -0.057 0.000 2.533 360 I HA 0.156 4.332 4.170 0.009 0.000 0.290 360 I C 0.322 176.377 176.117 -0.102 0.000 1.056 360 I CA -0.949 60.303 61.300 -0.080 0.000 1.057 360 I CB 2.007 39.951 38.000 -0.094 0.000 1.240 360 I HN 0.717 nan 8.210 nan 0.000 0.423 361 L N 6.412 127.570 121.223 -0.109 0.000 3.739 361 L HA -0.273 4.073 4.340 0.009 0.000 0.442 361 L C 1.084 177.912 176.870 -0.069 0.000 1.241 361 L CA 0.860 55.635 54.840 -0.110 0.000 0.819 361 L CB -1.702 40.250 42.059 -0.178 0.000 1.679 361 L HN 1.182 nan 8.230 nan 0.000 0.889 362 G N -0.154 108.616 108.800 -0.051 0.000 2.198 362 G HA2 -0.292 3.674 3.960 0.009 0.000 0.260 362 G HA3 -0.292 3.674 3.960 0.009 0.000 0.260 362 G C 0.011 174.891 174.900 -0.034 0.000 1.025 362 G CA 0.689 45.769 45.100 -0.034 0.000 0.769 362 G HN 0.702 nan 8.290 nan 0.000 0.507 363 E N -0.563 119.610 120.200 -0.045 0.000 2.321 363 E HA 0.484 4.840 4.350 0.009 0.000 0.278 363 E C -0.946 175.630 176.600 -0.041 0.000 0.902 363 E CA -0.913 55.463 56.400 -0.041 0.000 0.758 363 E CB 1.209 30.877 29.700 -0.053 0.000 1.213 363 E HN 0.042 nan 8.360 nan 0.000 0.426 364 E N 2.335 122.518 120.200 -0.029 0.000 2.217 364 E HA 0.230 4.586 4.350 0.009 0.000 0.279 364 E C -1.302 175.282 176.600 -0.027 0.000 1.068 364 E CA -0.205 56.180 56.400 -0.024 0.000 0.882 364 E CB 1.101 30.791 29.700 -0.016 0.000 1.039 364 E HN 0.228 nan 8.360 nan 0.000 0.418 365 V N 7.740 127.637 119.914 -0.030 0.000 2.384 365 V HA 0.364 4.489 4.120 0.009 0.000 0.287 365 V C -2.157 173.927 176.094 -0.015 0.000 1.020 365 V CA -2.186 60.096 62.300 -0.029 0.000 0.850 365 V CB 1.520 33.316 31.823 -0.045 0.000 0.987 365 V HN 0.705 nan 8.190 nan 0.000 0.436 366 P HA 0.134 nan 4.420 nan 0.000 0.268 366 P C -0.648 176.652 177.300 -0.000 0.000 1.204 366 P CA -0.272 62.826 63.100 -0.003 0.000 0.768 366 P CB 0.561 32.261 31.700 0.000 0.000 0.842 367 L N 4.862 126.086 121.223 0.002 0.000 2.315 367 L HA 0.271 4.617 4.340 0.009 0.000 0.278 367 L C 0.879 177.752 176.870 0.005 0.000 1.088 367 L CA 0.485 55.328 54.840 0.005 0.000 0.899 367 L CB -0.294 41.770 42.059 0.008 0.000 1.277 367 L HN 0.277 nan 8.230 nan 0.000 0.431 368 R N 3.017 123.521 120.500 0.006 0.000 2.221 368 R HA 0.413 4.759 4.340 0.009 0.000 0.195 368 R C 0.730 177.035 176.300 0.008 0.000 0.956 368 R CA 0.302 56.406 56.100 0.007 0.000 1.064 368 R CB 0.159 30.464 30.300 0.009 0.000 1.049 368 R HN 0.641 nan 8.270 nan 0.000 0.534 369 A N 2.166 124.993 122.820 0.011 0.000 2.520 369 A HA 0.124 4.449 4.320 0.009 0.000 0.235 369 A C 0.567 178.157 177.584 0.009 0.000 1.065 369 A CA 0.001 52.047 52.037 0.016 0.000 0.764 369 A CB 0.194 19.203 19.000 0.015 0.000 1.002 369 A HN 0.377 nan 8.150 nan 0.000 0.502 370 S N 0.628 116.343 115.700 0.026 0.000 2.585 370 S HA 0.477 4.953 4.470 0.009 0.000 0.273 370 S C -0.196 174.362 174.600 -0.071 0.000 1.339 370 S CA -0.510 57.678 58.200 -0.020 0.000 1.028 370 S CB 0.876 64.132 63.200 0.093 0.000 0.906 370 S HN 0.931 nan 8.310 nan 0.000 0.528 371 V N 3.665 123.425 119.914 -0.257 0.000 2.588 371 V HA 0.488 4.614 4.120 0.009 0.000 0.304 371 V C -0.624 175.238 176.094 -0.388 0.000 1.042 371 V CA -0.632 61.573 62.300 -0.158 0.000 0.877 371 V CB 1.416 33.241 31.823 0.003 0.000 0.996 371 V HN 0.983 nan 8.190 nan 0.000 0.425 372 H N 1.919 121.072 119.070 0.138 0.000 2.667 372 H HA 0.477 5.039 4.556 0.009 0.000 0.353 372 H C -0.961 174.527 175.328 0.268 0.000 1.072 372 H CA -0.557 55.592 56.048 0.168 0.000 1.214 372 H CB 2.465 32.308 29.762 0.136 0.000 1.600 372 H HN 0.505 nan 8.280 nan 0.000 0.527 373 T N 4.405 119.166 114.554 0.346 0.000 2.788 373 T HA 0.302 4.657 4.350 0.009 0.000 0.296 373 T C 0.625 175.498 174.700 0.289 0.000 1.009 373 T CA -0.665 61.641 62.100 0.343 0.000 0.949 373 T CB 0.423 69.418 68.868 0.212 0.000 0.946 373 T HN 0.321 nan 8.240 nan 0.000 0.453 374 L N 3.272 124.693 121.223 0.330 0.000 2.494 374 L HA 0.362 4.708 4.340 0.009 0.000 0.251 374 L C 1.754 178.782 176.870 0.263 0.000 1.119 374 L CA -0.665 54.345 54.840 0.283 0.000 1.026 374 L CB 0.425 42.712 42.059 0.379 0.000 1.370 374 L HN 0.865 nan 8.230 nan 0.000 0.426 375 G N 0.918 109.841 108.800 0.204 0.000 2.498 375 G HA2 -0.183 3.782 3.960 0.009 0.000 0.219 375 G HA3 -0.183 3.782 3.960 0.009 0.000 0.219 375 G C 1.400 176.337 174.900 0.061 0.000 1.119 375 G CA 0.712 45.926 45.100 0.190 0.000 0.766 375 G HN 0.701 nan 8.290 nan 0.000 0.552 376 G N -0.035 108.771 108.800 0.010 0.000 2.559 376 G HA2 -0.058 3.907 3.960 0.009 0.000 0.216 376 G HA3 -0.058 3.907 3.960 0.009 0.000 0.216 376 G C 1.147 175.978 174.900 -0.116 0.000 1.126 376 G CA -0.062 44.985 45.100 -0.088 0.000 0.778 376 G HN 0.446 nan 8.290 nan 0.000 0.543 377 F N 0.901 120.871 119.950 0.034 0.000 2.797 377 F HA 0.281 4.814 4.527 0.009 0.000 0.302 377 F C 1.785 177.565 175.800 -0.032 0.000 1.130 377 F CA -0.402 57.632 58.000 0.057 0.000 1.387 377 F CB 0.397 39.419 39.000 0.037 0.000 1.107 377 F HN 0.010 nan 8.300 nan 0.000 0.577 378 S N 0.318 115.990 115.700 -0.047 0.000 2.558 378 S HA 0.085 4.560 4.470 0.009 0.000 0.291 378 S C 1.321 175.851 174.600 -0.116 0.000 1.306 378 S CA 0.287 58.382 58.200 -0.175 0.000 1.056 378 S CB 0.848 63.538 63.200 -0.850 0.000 0.836 378 S HN 0.418 nan 8.310 nan 0.000 0.504 379 G N 3.649 112.473 108.800 0.039 0.000 3.284 379 G HA2 0.176 4.141 3.960 0.009 0.000 0.236 379 G HA3 0.176 4.141 3.960 0.009 0.000 0.236 379 G C 0.259 175.182 174.900 0.038 0.000 1.158 379 G CA -0.153 44.945 45.100 -0.002 0.000 0.774 379 G HN 0.771 nan 8.290 nan 0.000 0.545 380 H N 0.050 119.208 119.070 0.146 0.000 2.529 380 H HA 0.550 5.111 4.556 0.009 0.000 0.348 380 H C 0.034 175.471 175.328 0.182 0.000 1.152 380 H CA -0.554 55.605 56.048 0.185 0.000 1.202 380 H CB 2.055 32.031 29.762 0.358 0.000 1.562 380 H HN 0.142 nan 8.280 nan 0.000 0.515 381 A N 2.090 125.038 122.820 0.213 0.000 2.511 381 A HA 0.351 4.676 4.320 0.009 0.000 0.242 381 A C 0.995 178.646 177.584 0.111 0.000 1.069 381 A CA 0.453 52.561 52.037 0.120 0.000 0.763 381 A CB -0.106 18.886 19.000 -0.013 0.000 1.001 381 A HN 0.760 nan 8.150 nan 0.000 0.498 382 G N -0.157 108.619 108.800 -0.040 0.000 2.616 382 G HA2 0.326 4.292 3.960 0.009 0.000 0.268 382 G HA3 0.326 4.292 3.960 0.009 0.000 0.268 382 G C 0.702 175.530 174.900 -0.120 0.000 1.213 382 G CA 0.270 45.133 45.100 -0.395 0.000 0.926 382 G HN 0.925 nan 8.290 nan 0.000 0.523 383 Q N -0.519 119.220 119.800 -0.102 0.000 2.077 383 Q HA -0.219 4.127 4.340 0.009 0.000 0.206 383 Q C 2.084 178.082 176.000 -0.003 0.000 0.989 383 Q CA 2.368 58.160 55.803 -0.018 0.000 0.853 383 Q CB -0.161 28.573 28.738 -0.007 0.000 0.907 383 Q HN 0.753 nan 8.270 nan 0.000 0.418 384 D N -0.237 120.154 120.400 -0.014 0.000 2.117 384 D HA -0.222 4.424 4.640 0.009 0.000 0.197 384 D C 1.355 177.674 176.300 0.031 0.000 0.987 384 D CA 1.595 55.602 54.000 0.011 0.000 0.829 384 D CB -0.497 40.309 40.800 0.009 0.000 0.961 384 D HN 0.471 nan 8.370 nan 0.000 0.460 385 E N -0.361 119.856 120.200 0.028 0.000 2.106 385 E HA -0.077 4.279 4.350 0.009 0.000 0.192 385 E C 2.115 178.764 176.600 0.083 0.000 0.984 385 E CA 0.157 56.590 56.400 0.054 0.000 0.806 385 E CB 0.012 29.738 29.700 0.042 0.000 0.750 385 E HN 0.101 nan 8.360 nan 0.000 0.458 386 L N 0.606 121.864 121.223 0.059 0.000 2.017 386 L HA -0.177 4.169 4.340 0.009 0.000 0.208 386 L C 2.162 179.112 176.870 0.134 0.000 1.073 386 L CA 1.542 56.432 54.840 0.084 0.000 0.745 386 L CB -0.773 41.317 42.059 0.050 0.000 0.894 386 L HN 0.193 nan 8.230 nan 0.000 0.432 387 L N -0.965 120.310 121.223 0.087 0.000 2.046 387 L HA -0.236 4.109 4.340 0.009 0.000 0.208 387 L C 2.228 179.146 176.870 0.080 0.000 1.077 387 L CA 1.148 56.032 54.840 0.073 0.000 0.747 387 L CB -0.596 41.490 42.059 0.045 0.000 0.896 387 L HN 0.251 nan 8.230 nan 0.000 0.432 388 D N -0.990 119.465 120.400 0.091 0.000 2.097 388 D HA -0.232 4.413 4.640 0.009 0.000 0.195 388 D C 1.754 178.118 176.300 0.108 0.000 0.989 388 D CA 1.078 55.128 54.000 0.082 0.000 0.827 388 D CB -0.248 40.603 40.800 0.086 0.000 0.966 388 D HN 0.369 nan 8.370 nan 0.000 0.456 389 W N 1.063 122.342 121.300 -0.036 0.000 2.374 389 W HA -0.026 4.639 4.660 0.008 0.000 0.288 389 W C 1.729 178.201 176.519 -0.078 0.000 1.218 389 W CA 0.937 58.243 57.345 -0.064 0.000 1.245 389 W CB -0.135 29.278 29.460 -0.079 0.000 1.126 389 W HN -0.075 nan 8.180 nan 0.000 0.545 390 L N 0.753 122.053 121.223 0.128 0.000 2.558 390 L HA 0.018 4.364 4.340 0.009 0.000 0.225 390 L C 1.551 178.380 176.870 -0.067 0.000 1.128 390 L CA -0.036 54.804 54.840 0.000 0.000 0.868 390 L CB -0.827 41.299 42.059 0.110 0.000 1.006 390 L HN -0.173 nan 8.230 nan 0.000 0.454 391 Q N 1.176 120.943 119.800 -0.056 0.000 2.283 391 Q HA -0.036 4.310 4.340 0.009 0.000 0.301 391 Q C 1.169 177.120 176.000 -0.083 0.000 1.063 391 Q CA 1.395 57.166 55.803 -0.052 0.000 0.952 391 Q CB 0.739 29.455 28.738 -0.036 0.000 1.166 391 Q HN 0.454 nan 8.270 nan 0.000 0.381 392 G N 3.858 112.623 108.800 -0.058 0.000 2.212 392 G HA2 -0.222 3.744 3.960 0.009 0.000 0.266 392 G HA3 -0.222 3.744 3.960 0.009 0.000 0.266 392 G C -0.214 174.645 174.900 -0.070 0.000 0.978 392 G CA 0.389 45.452 45.100 -0.061 0.000 0.632 392 G HN 0.618 nan 8.290 nan 0.000 0.537 393 E N 1.156 121.307 120.200 -0.082 0.000 2.223 393 E HA 0.235 4.590 4.350 0.009 0.000 0.282 393 E C -1.034 175.540 176.600 -0.044 0.000 1.046 393 E CA -1.324 55.029 56.400 -0.079 0.000 0.857 393 E CB 1.722 31.359 29.700 -0.106 0.000 1.055 393 E HN 0.284 nan 8.360 nan 0.000 0.409 394 P HA -0.125 nan 4.420 nan 0.000 0.218 394 P C -0.094 177.198 177.300 -0.014 0.000 1.149 394 P CA 1.120 64.207 63.100 -0.022 0.000 0.817 394 P CB 0.616 32.303 31.700 -0.020 0.000 0.785 395 R N -0.501 119.991 120.500 -0.014 0.000 2.538 395 R HA 0.613 4.959 4.340 0.009 0.000 0.292 395 R C -1.267 175.033 176.300 0.001 0.000 1.008 395 R CA -0.769 55.328 56.100 -0.005 0.000 0.896 395 R CB 2.821 33.118 30.300 -0.005 0.000 1.187 395 R HN -0.208 nan 8.270 nan 0.000 0.440 396 V N 2.821 122.741 119.914 0.010 0.000 2.709 396 V HA 0.463 4.589 4.120 0.009 0.000 0.308 396 V C -0.573 175.534 176.094 0.022 0.000 1.062 396 V CA -0.891 61.423 62.300 0.024 0.000 0.901 396 V CB 2.466 34.310 31.823 0.035 0.000 1.003 396 V HN 0.455 nan 8.190 nan 0.000 0.425 397 V N 5.521 125.450 119.914 0.025 0.000 2.444 397 V HA 0.489 4.614 4.120 0.009 0.000 0.294 397 V C -0.285 175.826 176.094 0.028 0.000 1.022 397 V CA -0.445 61.864 62.300 0.015 0.000 0.850 397 V CB 1.693 33.512 31.823 -0.007 0.000 0.992 397 V HN 0.646 nan 8.190 nan 0.000 0.426 398 L N 6.161 127.404 121.223 0.033 0.000 2.334 398 L HA 0.820 5.165 4.340 0.009 0.000 0.277 398 L C -0.051 176.854 176.870 0.059 0.000 1.075 398 L CA -0.480 54.389 54.840 0.048 0.000 0.804 398 L CB 1.641 43.726 42.059 0.044 0.000 1.174 398 L HN 0.616 nan 8.230 nan 0.000 0.438 399 V N -1.518 118.452 119.914 0.093 0.000 3.165 399 V HA 0.483 4.609 4.120 0.009 0.000 0.309 399 V C -0.119 176.105 176.094 0.217 0.000 1.267 399 V CA -0.847 61.540 62.300 0.146 0.000 1.067 399 V CB 1.532 33.457 31.823 0.171 0.000 1.082 399 V HN 0.882 nan 8.190 nan 0.000 0.451 400 H N 0.018 119.152 119.070 0.107 0.000 2.680 400 H HA -0.057 4.504 4.556 0.009 0.000 0.328 400 H C -0.179 175.141 175.328 -0.014 0.000 1.139 400 H CA 1.410 57.504 56.048 0.078 0.000 1.124 400 H CB -0.977 28.861 29.762 0.126 0.000 1.584 400 H HN 2.058 nan 8.280 nan 0.000 0.410 401 G N 1.617 110.406 108.800 -0.017 0.000 2.411 401 G HA2 0.306 4.272 3.960 0.009 0.000 0.295 401 G HA3 0.306 4.272 3.960 0.009 0.000 0.295 401 G C -1.102 173.759 174.900 -0.065 0.000 1.542 401 G CA -0.645 44.413 45.100 -0.070 0.000 0.814 401 G HN 0.248 nan 8.290 nan 0.000 0.557 402 E N 0.417 120.562 120.200 -0.091 0.000 2.392 402 E HA 0.084 4.439 4.350 0.009 0.000 0.264 402 E C 1.064 177.646 176.600 -0.031 0.000 1.024 402 E CA 0.004 56.372 56.400 -0.055 0.000 0.903 402 E CB 2.032 31.697 29.700 -0.058 0.000 0.963 402 E HN 0.716 nan 8.360 nan 0.000 0.432 403 E N 3.112 123.304 120.200 -0.013 0.000 2.086 403 E HA -0.361 3.995 4.350 0.009 0.000 0.205 403 E C 1.737 178.334 176.600 -0.005 0.000 1.027 403 E CA 1.851 58.250 56.400 -0.003 0.000 0.830 403 E CB 0.083 29.784 29.700 0.001 0.000 0.751 403 E HN 0.647 nan 8.360 nan 0.000 0.456 404 E N 0.200 120.395 120.200 -0.008 0.000 2.118 404 E HA -0.238 4.118 4.350 0.009 0.000 0.195 404 E C 1.949 178.543 176.600 -0.010 0.000 0.992 404 E CA 1.401 57.798 56.400 -0.006 0.000 0.804 404 E CB 0.066 29.764 29.700 -0.003 0.000 0.741 404 E HN 0.239 nan 8.360 nan 0.000 0.458 405 K N 0.052 120.438 120.400 -0.025 0.000 2.103 405 K HA -0.030 4.296 4.320 0.009 0.000 0.204 405 K C 2.300 178.889 176.600 -0.018 0.000 1.052 405 K CA 0.749 57.016 56.287 -0.033 0.000 0.945 405 K CB -0.000 32.450 32.500 -0.083 0.000 0.722 405 K HN 0.183 nan 8.250 nan 0.000 0.443 406 L N 0.558 121.774 121.223 -0.012 0.000 2.093 406 L HA -0.177 4.169 4.340 0.009 0.000 0.208 406 L C 2.180 179.055 176.870 0.009 0.000 1.085 406 L CA 0.557 55.399 54.840 0.005 0.000 0.755 406 L CB -0.375 41.692 42.059 0.014 0.000 0.904 406 L HN 0.134 nan 8.230 nan 0.000 0.435 407 L N 0.175 121.402 121.223 0.006 0.000 2.046 407 L HA -0.140 4.206 4.340 0.009 0.000 0.208 407 L C 2.776 179.651 176.870 0.009 0.000 1.077 407 L CA 2.002 56.847 54.840 0.008 0.000 0.747 407 L CB -1.182 40.881 42.059 0.006 0.000 0.896 407 L HN 0.160 nan 8.230 nan 0.000 0.432 408 A N -1.105 121.719 122.820 0.007 0.000 1.902 408 A HA -0.194 4.131 4.320 0.009 0.000 0.217 408 A C 2.348 179.940 177.584 0.013 0.000 1.181 408 A CA 1.719 53.763 52.037 0.010 0.000 0.623 408 A CB -0.754 18.252 19.000 0.009 0.000 0.818 408 A HN 0.390 nan 8.150 nan 0.000 0.443 409 L N -0.691 120.540 121.223 0.014 0.000 2.027 409 L HA -0.090 4.256 4.340 0.009 0.000 0.206 409 L C 2.578 179.460 176.870 0.021 0.000 1.074 409 L CA 1.646 56.498 54.840 0.020 0.000 0.745 409 L CB -0.886 41.187 42.059 0.024 0.000 0.898 409 L HN 0.465 nan 8.230 nan 0.000 0.433 410 G N -0.159 108.653 108.800 0.019 0.000 2.442 410 G HA2 -0.344 3.621 3.960 0.009 0.000 0.219 410 G HA3 -0.344 3.621 3.960 0.009 0.000 0.219 410 G C 1.652 176.560 174.900 0.015 0.000 1.141 410 G CA 1.002 46.113 45.100 0.018 0.000 0.763 410 G HN 0.366 nan 8.290 nan 0.000 0.554 411 K N 0.083 120.491 120.400 0.013 0.000 2.032 411 K HA -0.001 4.324 4.320 0.009 0.000 0.209 411 K C 2.486 179.094 176.600 0.012 0.000 1.048 411 K CA 1.057 57.350 56.287 0.011 0.000 0.927 411 K CB -0.298 32.208 32.500 0.011 0.000 0.712 411 K HN 0.351 nan 8.250 nan 0.000 0.441 412 L N 0.927 122.158 121.223 0.014 0.000 2.093 412 L HA -0.179 4.166 4.340 0.009 0.000 0.208 412 L C 2.447 179.325 176.870 0.014 0.000 1.085 412 L CA 0.914 55.763 54.840 0.014 0.000 0.755 412 L CB -0.442 41.627 42.059 0.017 0.000 0.904 412 L HN 0.245 nan 8.230 nan 0.000 0.435 413 L N -0.216 121.016 121.223 0.016 0.000 2.017 413 L HA -0.193 4.153 4.340 0.009 0.000 0.208 413 L C 2.935 179.811 176.870 0.010 0.000 1.073 413 L CA 1.249 56.098 54.840 0.015 0.000 0.745 413 L CB -0.797 41.274 42.059 0.020 0.000 0.894 413 L HN 0.235 nan 8.230 nan 0.000 0.432 414 A N 0.107 122.933 122.820 0.010 0.000 1.902 414 A HA -0.169 4.156 4.320 0.009 0.000 0.217 414 A C 2.248 179.836 177.584 0.005 0.000 1.181 414 A CA 1.421 53.462 52.037 0.007 0.000 0.623 414 A CB -0.751 18.253 19.000 0.007 0.000 0.818 414 A HN 0.368 nan 8.150 nan 0.000 0.443 415 L N -1.490 119.737 121.223 0.007 0.000 2.265 415 L HA -0.091 4.254 4.340 0.009 0.000 0.215 415 L C 2.601 179.474 176.870 0.005 0.000 1.117 415 L CA 1.118 55.961 54.840 0.006 0.000 0.782 415 L CB -0.243 41.821 42.059 0.007 0.000 0.914 415 L HN 0.352 nan 8.230 nan 0.000 0.441 416 R N -0.287 120.216 120.500 0.005 0.000 2.310 416 R HA 0.049 4.395 4.340 0.009 0.000 0.202 416 R C 1.128 177.429 176.300 0.000 0.000 0.933 416 R CA 0.627 56.729 56.100 0.003 0.000 1.054 416 R CB 0.201 30.503 30.300 0.004 0.000 0.985 416 R HN 0.362 nan 8.270 nan 0.000 0.489 417 G N 0.435 109.236 108.800 0.001 0.000 2.141 417 G HA2 -0.285 3.680 3.960 0.009 0.000 0.242 417 G HA3 -0.285 3.680 3.960 0.009 0.000 0.242 417 G C -0.305 174.593 174.900 -0.003 0.000 0.982 417 G CA -0.135 44.964 45.100 -0.001 0.000 0.662 417 G HN 0.392 nan 8.290 nan 0.000 0.527 418 Q N 0.362 120.161 119.800 -0.001 0.000 2.241 418 Q HA 0.470 4.816 4.340 0.009 0.000 0.254 418 Q C -0.124 175.877 176.000 0.001 0.000 0.917 418 Q CA -0.504 55.297 55.803 -0.002 0.000 0.919 418 Q CB 1.317 30.054 28.738 -0.001 0.000 1.237 418 Q HN 0.562 nan 8.270 nan 0.000 0.434 419 E N 1.409 121.608 120.200 -0.001 0.000 2.290 419 E HA 0.265 4.621 4.350 0.009 0.000 0.277 419 E C -1.003 175.599 176.600 0.004 0.000 1.035 419 E CA -0.180 56.220 56.400 0.001 0.000 0.873 419 E CB 1.370 31.069 29.700 -0.001 0.000 1.029 419 E HN 0.164 nan 8.360 nan 0.000 0.419 420 V N 2.344 122.262 119.914 0.007 0.000 2.925 420 V HA 0.632 4.757 4.120 0.009 0.000 0.311 420 V C -1.060 175.040 176.094 0.010 0.000 1.104 420 V CA -0.294 62.012 62.300 0.011 0.000 0.954 420 V CB 2.267 34.099 31.823 0.015 0.000 1.022 420 V HN 0.838 nan 8.190 nan 0.000 0.427 421 S N 5.568 121.274 115.700 0.011 0.000 2.651 421 S HA 0.810 5.285 4.470 0.009 0.000 0.279 421 S C -1.670 172.939 174.600 0.014 0.000 1.148 421 S CA -0.815 57.391 58.200 0.010 0.000 0.837 421 S CB 1.786 64.988 63.200 0.004 0.000 1.138 421 S HN 0.722 nan 8.310 nan 0.000 0.478 422 L N 2.218 123.451 121.223 0.016 0.000 2.280 422 L HA 0.715 5.061 4.340 0.009 0.000 0.287 422 L C 0.740 177.624 176.870 0.023 0.000 1.023 422 L CA -0.190 54.664 54.840 0.023 0.000 0.819 422 L CB 0.893 42.967 42.059 0.025 0.000 1.212 422 L HN 1.039 nan 8.230 nan 0.000 0.420 423 A N 5.143 127.978 122.820 0.025 0.000 2.561 423 A HA 0.344 4.669 4.320 0.009 0.000 0.234 423 A C 0.285 177.891 177.584 0.037 0.000 1.055 423 A CA 0.153 52.200 52.037 0.017 0.000 0.756 423 A CB 0.033 19.043 19.000 0.016 0.000 0.986 423 A HN 0.715 nan 8.150 nan 0.000 0.505 424 R N 0.723 121.235 120.500 0.019 0.000 2.562 424 R HA 0.351 4.696 4.340 0.009 0.000 0.298 424 R C -0.761 175.568 176.300 0.049 0.000 0.961 424 R CA -0.604 55.527 56.100 0.053 0.000 0.881 424 R CB 1.488 31.810 30.300 0.036 0.000 1.159 424 R HN 0.698 nan 8.270 nan 0.000 0.450 425 F N 1.895 121.834 119.950 -0.018 0.000 2.623 425 F HA 0.027 4.560 4.527 0.010 0.000 0.383 425 F C 1.435 177.176 175.800 -0.097 0.000 1.077 425 F CA 2.151 60.132 58.000 -0.032 0.000 1.268 425 F CB 0.493 39.515 39.000 0.036 0.000 1.053 425 F HN 0.904 nan 8.300 nan 0.000 0.571 426 G N 3.665 111.905 108.800 -0.933 0.000 2.189 426 G HA2 -0.321 3.644 3.960 0.009 0.000 0.267 426 G HA3 -0.321 3.644 3.960 0.009 0.000 0.267 426 G C 0.101 174.772 174.900 -0.382 0.000 0.975 426 G CA 0.358 45.011 45.100 -0.746 0.000 0.644 426 G HN 0.670 nan 8.290 nan 0.000 0.537 427 E N 0.975 121.013 120.200 -0.271 0.000 2.081 427 E HA 0.485 4.841 4.350 0.009 0.000 0.281 427 E C 0.939 177.440 176.600 -0.166 0.000 0.986 427 E CA -0.130 56.180 56.400 -0.150 0.000 0.796 427 E CB 1.031 30.689 29.700 -0.070 0.000 1.085 427 E HN 0.366 nan 8.360 nan 0.000 0.398 428 G N 1.844 110.563 108.800 -0.134 0.000 2.491 428 G HA2 0.252 4.217 3.960 0.009 0.000 0.242 428 G HA3 0.252 4.217 3.960 0.009 0.000 0.242 428 G C -0.224 174.630 174.900 -0.077 0.000 1.266 428 G CA -0.319 44.714 45.100 -0.113 0.000 0.844 428 G HN 0.322 nan 8.290 nan 0.000 0.571 429 V N 4.961 124.831 119.914 -0.072 0.000 2.444 429 V HA 0.353 4.479 4.120 0.009 0.000 0.294 429 V C -1.838 174.234 176.094 -0.037 0.000 1.022 429 V CA -1.513 60.757 62.300 -0.050 0.000 0.850 429 V CB 2.006 33.799 31.823 -0.050 0.000 0.992 429 V HN 0.732 nan 8.190 nan 0.000 0.426 430 P HA 0.248 nan 4.420 nan 0.000 0.271 430 P C -0.442 176.849 177.300 -0.015 0.000 1.216 430 P CA 0.182 63.270 63.100 -0.019 0.000 0.776 430 P CB 1.723 33.414 31.700 -0.014 0.000 0.881 431 V N 0.000 119.908 119.914 -0.011 0.000 2.409 431 V HA 0.000 4.126 4.120 0.009 0.000 0.244 431 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 431 V CB 0.000 31.824 31.823 0.001 0.000 1.184 431 V HN 0.000 nan 8.190 nan 0.000 0.556