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 3ie1_1_D 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 VHTLGGFSGA 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 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 R N 3.279 123.768 120.500 -0.018 0.000 2.725 2 R HA 0.846 5.185 4.340 -0.002 0.000 0.277 2 R C -1.887 174.388 176.300 -0.042 0.000 0.987 2 R CA -0.997 55.084 56.100 -0.031 0.000 0.901 2 R CB 2.340 32.622 30.300 -0.031 0.000 1.207 2 R HN 0.567 nan 8.270 nan 0.000 0.463 3 I N 2.358 122.889 120.570 -0.065 0.000 2.382 3 I HA 0.285 4.454 4.170 -0.002 0.000 0.286 3 I C -1.361 174.669 176.117 -0.144 0.000 1.002 3 I CA -0.839 60.407 61.300 -0.089 0.000 1.135 3 I CB 2.023 39.968 38.000 -0.092 0.000 1.288 3 I HN 0.516 nan 8.210 nan 0.000 0.448 4 V N 10.113 129.937 119.914 -0.150 0.000 2.333 4 V HA 0.451 4.569 4.120 -0.002 0.000 0.274 4 V C -2.135 173.703 176.094 -0.425 0.000 1.028 4 V CA -1.638 60.488 62.300 -0.289 0.000 0.851 4 V CB 0.737 32.406 31.823 -0.257 0.000 1.000 4 V HN 0.641 nan 8.190 nan 0.000 0.456 5 P HA 0.217 nan 4.420 nan 0.000 0.269 5 P C -0.423 176.411 177.300 -0.776 0.000 1.215 5 P CA 0.222 63.102 63.100 -0.367 0.000 0.780 5 P CB 0.298 31.803 31.700 -0.324 0.000 0.898 6 F N 0.565 120.384 119.950 -0.218 0.000 2.656 6 F HA 0.461 4.987 4.527 -0.002 0.000 0.363 6 F C 0.623 176.533 175.800 0.184 0.000 1.313 6 F CA 0.174 57.922 58.000 -0.419 0.000 1.089 6 F CB 0.711 39.628 39.000 -0.137 0.000 1.247 6 F HN 0.485 nan 8.300 nan 0.000 0.509 7 G N -0.953 108.091 108.800 0.407 0.000 2.321 7 G HA2 0.527 4.486 3.960 -0.002 0.000 0.298 7 G HA3 0.527 4.486 3.960 -0.002 0.000 0.298 7 G C 0.147 175.262 174.900 0.359 0.000 1.385 7 G CA -0.146 45.262 45.100 0.512 0.000 0.856 7 G HN 0.887 nan 8.290 nan 0.000 0.584 8 A N -2.029 120.980 122.820 0.315 0.000 2.829 8 A HA 0.217 4.536 4.320 -0.002 0.000 0.267 8 A C 1.304 179.007 177.584 0.199 0.000 1.370 8 A CA 2.069 54.221 52.037 0.193 0.000 0.900 8 A CB -1.606 17.503 19.000 0.183 0.000 1.044 8 A HN 2.638 nan 8.150 nan 0.000 0.691 9 A N -0.640 122.324 122.820 0.241 0.000 2.350 9 A HA 0.605 4.923 4.320 -0.002 0.000 0.293 9 A C 1.193 178.844 177.584 0.111 0.000 1.231 9 A CA 0.538 52.672 52.037 0.161 0.000 0.883 9 A CB -0.222 18.905 19.000 0.212 0.000 1.133 9 A HN 1.290 nan 8.150 nan 0.000 0.533 10 R N -0.010 120.531 120.500 0.070 0.000 3.741 10 R HA -0.245 4.094 4.340 -0.002 0.000 0.292 10 R C 0.158 176.478 176.300 0.034 0.000 1.176 10 R CA 1.922 58.047 56.100 0.043 0.000 0.794 10 R CB -1.879 28.440 30.300 0.032 0.000 1.213 10 R HN 1.026 nan 8.270 nan 0.000 0.494 11 E N -2.679 117.547 120.200 0.043 0.000 2.408 11 E HA 0.428 4.777 4.350 -0.002 0.000 0.266 11 E C 0.414 176.990 176.600 -0.041 0.000 1.025 11 E CA -0.509 55.901 56.400 0.017 0.000 0.881 11 E CB 0.692 30.425 29.700 0.055 0.000 1.660 11 E HN -0.037 nan 8.360 nan 0.000 0.458 12 V N -2.501 117.351 119.914 -0.104 0.000 2.806 12 V HA 0.141 4.259 4.120 -0.002 0.000 0.239 12 V C 1.101 177.019 176.094 -0.294 0.000 1.113 12 V CA 1.166 63.261 62.300 -0.342 0.000 1.137 12 V CB -0.349 31.280 31.823 -0.323 0.000 0.865 12 V HN 0.808 nan 8.190 nan 0.000 0.482 13 T N -1.308 113.205 114.554 -0.068 0.000 2.748 13 T HA 0.472 4.821 4.350 -0.002 0.000 0.304 13 T C 1.326 175.993 174.700 -0.055 0.000 1.041 13 T CA 0.654 62.742 62.100 -0.020 0.000 1.033 13 T CB 0.511 69.456 68.868 0.129 0.000 0.995 13 T HN 2.023 nan 8.240 nan 0.000 0.536 14 G N 0.616 109.214 108.800 -0.337 0.000 2.153 14 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.252 14 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.252 14 G C 0.248 174.892 174.900 -0.428 0.000 0.994 14 G CA 0.113 44.750 45.100 -0.772 0.000 0.698 14 G HN 1.114 nan 8.290 nan 0.000 0.521 15 S N 0.231 115.738 115.700 -0.322 0.000 2.626 15 S HA 0.427 4.896 4.470 -0.002 0.000 0.303 15 S C 0.598 174.973 174.600 -0.375 0.000 1.256 15 S CA 0.963 58.985 58.200 -0.296 0.000 1.069 15 S CB 0.917 63.944 63.200 -0.288 0.000 0.807 15 S HN 1.956 nan 8.310 nan 0.000 0.500 16 A N 4.246 126.738 122.820 -0.547 0.000 2.483 16 A HA 0.460 4.779 4.320 -0.002 0.000 0.298 16 A C -1.278 176.100 177.584 -0.344 0.000 1.052 16 A CA -0.815 50.987 52.037 -0.392 0.000 0.978 16 A CB 0.646 19.585 19.000 -0.103 0.000 1.506 16 A HN 0.778 nan 8.150 nan 0.000 0.388 17 H N 2.556 121.497 119.070 -0.214 0.000 2.708 17 H HA 0.406 4.960 4.556 -0.002 0.000 0.320 17 H C -0.665 174.520 175.328 -0.238 0.000 0.991 17 H CA -0.938 54.962 56.048 -0.247 0.000 1.243 17 H CB 1.723 31.254 29.762 -0.386 0.000 1.446 17 H HN 0.552 nan 8.280 nan 0.000 0.502 18 L N 4.847 126.005 121.223 -0.108 0.000 2.363 18 L HA 0.151 4.490 4.340 -0.002 0.000 0.286 18 L C -0.595 176.220 176.870 -0.093 0.000 1.106 18 L CA -0.510 54.214 54.840 -0.194 0.000 0.859 18 L CB -0.239 41.638 42.059 -0.304 0.000 1.223 18 L HN 0.412 nan 8.230 nan 0.000 0.446 19 L N 6.407 127.585 121.223 -0.075 0.000 2.360 19 L HA 0.333 4.672 4.340 -0.002 0.000 0.276 19 L C -0.723 176.126 176.870 -0.036 0.000 1.121 19 L CA 0.402 55.219 54.840 -0.039 0.000 0.845 19 L CB 0.455 42.508 42.059 -0.009 0.000 1.143 19 L HN 0.584 nan 8.230 nan 0.000 0.452 20 L N 6.854 128.062 121.223 -0.025 0.000 2.387 20 L HA 0.729 5.067 4.340 -0.002 0.000 0.259 20 L C -0.028 176.836 176.870 -0.009 0.000 1.050 20 L CA -0.091 54.740 54.840 -0.016 0.000 0.922 20 L CB 0.535 42.588 42.059 -0.009 0.000 1.280 20 L HN 0.844 nan 8.230 nan 0.000 0.449 21 A N 0.922 123.739 122.820 -0.006 0.000 2.504 21 A HA 0.769 5.088 4.320 -0.002 0.000 0.285 21 A C 0.886 178.469 177.584 -0.002 0.000 1.261 21 A CA -0.140 51.896 52.037 -0.003 0.000 0.741 21 A CB 0.746 19.747 19.000 0.002 0.000 1.327 21 A HN 0.651 nan 8.150 nan 0.000 0.441 22 G N -0.713 108.085 108.800 -0.003 0.000 2.458 22 G HA2 0.190 4.149 3.960 -0.002 0.000 0.300 22 G HA3 0.190 4.149 3.960 -0.002 0.000 0.300 22 G C 1.580 176.479 174.900 -0.002 0.000 0.870 22 G CA 1.733 46.831 45.100 -0.004 0.000 0.987 22 G HN 2.716 nan 8.290 nan 0.000 0.503 23 G N -1.752 107.048 108.800 -0.001 0.000 2.198 23 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.260 23 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.260 23 G C 0.308 175.211 174.900 0.004 0.000 1.025 23 G CA 0.806 45.907 45.100 0.002 0.000 0.769 23 G HN 0.932 nan 8.290 nan 0.000 0.507 24 R N -1.072 119.430 120.500 0.003 0.000 2.707 24 R HA 0.549 4.888 4.340 -0.002 0.000 0.272 24 R C -0.288 176.008 176.300 -0.005 0.000 1.011 24 R CA -0.895 55.207 56.100 0.004 0.000 0.893 24 R CB 1.208 31.513 30.300 0.008 0.000 1.233 24 R HN 0.331 nan 8.270 nan 0.000 0.464 25 R N 0.858 121.350 120.500 -0.012 0.000 2.337 25 R HA 0.522 4.861 4.340 -0.002 0.000 0.319 25 R C -0.728 175.537 176.300 -0.058 0.000 0.954 25 R CA -0.727 55.349 56.100 -0.039 0.000 0.840 25 R CB 1.889 32.160 30.300 -0.047 0.000 1.164 25 R HN 0.164 nan 8.270 nan 0.000 0.472 26 V N 4.865 124.743 119.914 -0.060 0.000 2.378 26 V HA 0.254 4.373 4.120 -0.002 0.000 0.288 26 V C 0.041 176.076 176.094 -0.099 0.000 1.016 26 V CA -0.782 61.484 62.300 -0.056 0.000 0.840 26 V CB 1.939 33.756 31.823 -0.010 0.000 0.994 26 V HN 0.641 nan 8.190 nan 0.000 0.431 27 L N 5.905 127.033 121.223 -0.159 0.000 2.315 27 L HA 0.382 4.721 4.340 -0.002 0.000 0.283 27 L C -0.948 175.866 176.870 -0.093 0.000 1.089 27 L CA -0.599 54.110 54.840 -0.219 0.000 0.833 27 L CB 1.129 42.976 42.059 -0.354 0.000 1.170 27 L HN 0.492 nan 8.230 nan 0.000 0.442 28 L N 5.848 127.034 121.223 -0.062 0.000 2.282 28 L HA 0.378 4.717 4.340 -0.002 0.000 0.287 28 L C 0.002 176.893 176.870 0.035 0.000 1.075 28 L CA 0.317 55.208 54.840 0.084 0.000 0.839 28 L CB -0.071 42.091 42.059 0.171 0.000 1.219 28 L HN 0.635 nan 8.230 nan 0.000 0.434 29 D N 1.289 121.750 120.400 0.100 0.000 10.655 29 D HA -0.253 4.386 4.640 -0.002 0.000 0.358 29 D C -0.433 175.834 176.300 -0.053 0.000 3.091 29 D CA 0.415 54.457 54.000 0.070 0.000 2.547 29 D CB -0.200 40.710 40.800 0.183 0.000 1.197 29 D HN 0.661 nan 8.370 nan 0.000 0.966 30 C N 1.960 121.238 119.300 -0.038 0.000 2.616 30 C HA 0.485 4.943 4.460 -0.002 0.000 0.243 30 C C 0.399 175.378 174.990 -0.019 0.000 1.108 30 C CA 0.448 59.441 59.018 -0.043 0.000 0.879 30 C CB -0.744 26.976 27.740 -0.034 0.000 1.791 30 C HN 0.694 nan 8.230 nan 0.000 0.716 31 G N 2.608 111.350 108.800 -0.097 0.000 2.448 31 G HA2 0.564 4.523 3.960 -0.002 0.000 0.285 31 G HA3 0.564 4.523 3.960 -0.002 0.000 0.285 31 G C -0.074 174.715 174.900 -0.185 0.000 1.176 31 G CA -0.473 44.553 45.100 -0.122 0.000 0.852 31 G HN 0.875 nan 8.290 nan 0.000 0.530 32 M N 0.367 119.918 119.600 -0.082 0.000 2.255 32 M HA 0.620 5.099 4.480 -0.002 0.000 0.336 32 M C -1.117 175.106 176.300 -0.128 0.000 1.135 32 M CA -0.383 54.870 55.300 -0.078 0.000 1.145 32 M CB 0.839 33.569 32.600 0.217 0.000 1.473 32 M HN 0.194 nan 8.290 nan 0.000 0.462 33 F N 1.680 121.641 119.950 0.020 0.000 2.443 33 F HA 0.353 4.879 4.527 -0.002 0.000 0.353 33 F C 0.246 176.066 175.800 0.034 0.000 1.101 33 F CA 0.153 58.158 58.000 0.008 0.000 1.226 33 F CB 0.803 39.788 39.000 -0.024 0.000 1.140 33 F HN 0.602 nan 8.300 nan 0.000 0.557 34 Q N 1.423 121.362 119.800 0.232 0.000 2.304 34 Q HA 0.590 4.929 4.340 -0.002 0.000 0.270 34 Q C 0.307 176.384 176.000 0.128 0.000 1.035 34 Q CA -0.259 55.644 55.803 0.165 0.000 0.781 34 Q CB 2.369 31.190 28.738 0.139 0.000 1.261 34 Q HN 0.930 nan 8.270 nan 0.000 0.444 35 G N 1.793 110.659 108.800 0.110 0.000 2.709 35 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.228 35 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.228 35 G C 0.167 175.096 174.900 0.049 0.000 1.215 35 G CA -0.158 44.989 45.100 0.078 0.000 1.003 35 G HN 0.560 nan 8.290 nan 0.000 0.584 36 K N 1.810 122.227 120.400 0.027 0.000 2.520 36 K HA -0.010 4.309 4.320 -0.002 0.000 0.197 36 K C 1.323 177.900 176.600 -0.038 0.000 1.043 36 K CA 1.693 57.978 56.287 -0.003 0.000 0.944 36 K CB -0.066 32.428 32.500 -0.010 0.000 0.770 36 K HN 0.579 nan 8.250 nan 0.000 0.480 37 E N -0.545 119.630 120.200 -0.043 0.000 2.715 37 E HA 0.036 4.385 4.350 -0.002 0.000 0.224 37 E C 0.562 177.112 176.600 -0.083 0.000 0.962 37 E CA -0.081 56.240 56.400 -0.132 0.000 1.145 37 E CB 0.120 29.650 29.700 -0.284 0.000 1.083 37 E HN 0.133 nan 8.360 nan 0.000 0.506 38 E N 1.466 121.682 120.200 0.028 0.000 2.339 38 E HA -0.205 4.144 4.350 -0.002 0.000 0.201 38 E C 1.684 178.318 176.600 0.056 0.000 1.015 38 E CA 1.231 57.684 56.400 0.088 0.000 0.841 38 E CB 0.016 29.791 29.700 0.124 0.000 0.754 38 E HN 0.398 nan 8.360 nan 0.000 0.508 39 A N 1.307 124.133 122.820 0.010 0.000 1.908 39 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 39 A C 2.069 179.638 177.584 -0.026 0.000 1.181 39 A CA 1.308 53.355 52.037 0.017 0.000 0.627 39 A CB -0.445 18.532 19.000 -0.039 0.000 0.818 39 A HN 0.168 nan 8.150 nan 0.000 0.445 40 R N -0.140 120.286 120.500 -0.122 0.000 2.170 40 R HA -0.183 4.156 4.340 -0.002 0.000 0.242 40 R C 1.742 177.984 176.300 -0.097 0.000 1.145 40 R CA 1.586 57.595 56.100 -0.151 0.000 0.984 40 R CB -0.624 29.422 30.300 -0.424 0.000 0.869 40 R HN 0.715 nan 8.270 nan 0.000 0.455 41 N N -0.484 118.103 118.700 -0.189 0.000 2.289 41 N HA -0.144 4.595 4.740 -0.002 0.000 0.184 41 N C 1.396 176.364 175.510 -0.903 0.000 1.016 41 N CA 0.576 53.178 53.050 -0.747 0.000 0.872 41 N CB -0.012 37.710 38.487 -1.275 0.000 0.973 41 N HN 0.347 nan 8.380 nan 0.000 0.433 42 H N -0.015 118.833 119.070 -0.370 0.000 2.525 42 H HA 0.232 4.787 4.556 -0.002 0.000 0.275 42 H C 0.907 176.131 175.328 -0.173 0.000 0.984 42 H CA 0.161 56.101 56.048 -0.180 0.000 1.264 42 H CB 0.215 29.942 29.762 -0.058 0.000 1.432 42 H HN 0.156 nan 8.280 nan 0.000 0.549 43 A N 2.789 125.554 122.820 -0.091 0.000 2.327 43 A HA 0.270 4.588 4.320 -0.002 0.000 0.255 43 A C -1.720 175.739 177.584 -0.209 0.000 1.099 43 A CA -1.023 50.948 52.037 -0.109 0.000 0.801 43 A CB -0.107 18.832 19.000 -0.101 0.000 1.062 43 A HN 0.059 nan 8.150 nan 0.000 0.496 44 P HA 0.171 nan 4.420 nan 0.000 0.274 44 P C 0.072 177.228 177.300 -0.241 0.000 1.256 44 P CA -0.103 62.862 63.100 -0.225 0.000 0.795 44 P CB 0.355 31.997 31.700 -0.096 0.000 1.038 45 F N -0.268 119.539 119.950 -0.239 0.000 2.128 45 F HA 0.130 4.656 4.527 -0.002 0.000 0.295 45 F C 2.196 177.916 175.800 -0.133 0.000 1.100 45 F CA 2.304 60.080 58.000 -0.375 0.000 1.260 45 F CB -0.924 37.270 39.000 -1.343 0.000 1.009 45 F HN 0.607 nan 8.300 nan 0.000 0.476 46 G N -0.756 108.025 108.800 -0.031 0.000 2.192 46 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.193 46 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.193 46 G C -0.091 174.894 174.900 0.140 0.000 0.999 46 G CA -0.144 45.144 45.100 0.313 0.000 0.659 46 G HN 0.403 nan 8.290 nan 0.000 0.503 47 F N -0.579 119.189 119.950 -0.303 0.000 2.631 47 F HA 0.748 5.274 4.527 -0.002 0.000 0.308 47 F C -0.871 174.814 175.800 -0.191 0.000 1.097 47 F CA -2.192 55.614 58.000 -0.322 0.000 0.952 47 F CB 0.955 39.521 39.000 -0.723 0.000 1.307 47 F HN -0.054 nan 8.300 nan 0.000 0.450 48 D N 4.119 124.499 120.400 -0.034 0.000 2.338 48 D HA 0.299 4.937 4.640 -0.002 0.000 0.255 48 D C -1.431 174.818 176.300 -0.084 0.000 1.237 48 D CA -2.438 51.511 54.000 -0.084 0.000 0.883 48 D CB 1.348 42.138 40.800 -0.017 0.000 1.087 48 D HN 0.322 nan 8.370 nan 0.000 0.485 49 P HA -0.159 nan 4.420 nan 0.000 0.217 49 P C 0.717 177.942 177.300 -0.124 0.000 1.150 49 P CA 1.011 63.975 63.100 -0.225 0.000 0.832 49 P CB 0.301 31.840 31.700 -0.268 0.000 0.787 50 K N -0.311 120.061 120.400 -0.046 0.000 2.442 50 K HA -0.074 4.245 4.320 -0.002 0.000 0.198 50 K C 1.659 178.273 176.600 0.024 0.000 1.044 50 K CA 0.698 56.994 56.287 0.015 0.000 0.948 50 K CB -0.072 32.434 32.500 0.009 0.000 0.762 50 K HN 0.139 nan 8.250 nan 0.000 0.472 51 E N 0.672 120.867 120.200 -0.007 0.000 2.474 51 E HA 0.039 4.388 4.350 -0.002 0.000 0.195 51 E C -0.128 176.461 176.600 -0.019 0.000 1.039 51 E CA 0.089 56.490 56.400 0.002 0.000 0.881 51 E CB 0.515 30.218 29.700 0.006 0.000 0.970 51 E HN -0.030 nan 8.360 nan 0.000 0.486 52 V N 1.818 121.683 119.914 -0.082 0.000 2.732 52 V HA 0.035 4.154 4.120 -0.002 0.000 0.297 52 V C 1.179 177.266 176.094 -0.011 0.000 1.060 52 V CA 0.041 62.241 62.300 -0.167 0.000 1.038 52 V CB 1.368 32.893 31.823 -0.496 0.000 1.003 52 V HN 0.036 nan 8.190 nan 0.000 0.481 53 D N 1.484 121.893 120.400 0.016 0.000 2.379 53 D HA 0.391 5.030 4.640 -0.002 0.000 0.218 53 D C 0.428 176.853 176.300 0.208 0.000 1.006 53 D CA 1.035 55.107 54.000 0.120 0.000 0.893 53 D CB 1.233 42.075 40.800 0.070 0.000 1.019 53 D HN 0.668 nan 8.370 nan 0.000 0.503 54 A N 0.424 123.329 122.820 0.143 0.000 2.608 54 A HA 0.561 4.880 4.320 -0.002 0.000 0.292 54 A C -1.271 176.379 177.584 0.111 0.000 1.066 54 A CA -0.656 51.527 52.037 0.243 0.000 0.676 54 A CB 1.554 20.721 19.000 0.278 0.000 1.277 54 A HN -0.001 nan 8.150 nan 0.000 0.413 55 V N -1.383 118.648 119.914 0.195 0.000 2.962 55 V HA 0.944 5.063 4.120 -0.002 0.000 0.313 55 V C -1.496 174.725 176.094 0.212 0.000 1.099 55 V CA -0.909 61.453 62.300 0.104 0.000 0.971 55 V CB 1.543 33.397 31.823 0.052 0.000 1.028 55 V HN 0.859 nan 8.190 nan 0.000 0.430 56 L N 4.490 125.823 121.223 0.185 0.000 2.406 56 L HA 0.619 4.958 4.340 -0.002 0.000 0.272 56 L C -0.726 176.303 176.870 0.265 0.000 0.980 56 L CA -0.334 54.675 54.840 0.281 0.000 0.831 56 L CB 1.914 44.114 42.059 0.235 0.000 1.253 56 L HN 0.546 nan 8.230 nan 0.000 0.406 57 L N 2.239 123.604 121.223 0.236 0.000 2.312 57 L HA 0.441 4.780 4.340 -0.002 0.000 0.281 57 L C 1.495 178.373 176.870 0.013 0.000 1.070 57 L CA -0.088 54.806 54.840 0.091 0.000 0.805 57 L CB 1.182 43.245 42.059 0.007 0.000 1.174 57 L HN 0.803 nan 8.230 nan 0.000 0.434 58 T N -1.650 112.864 114.554 -0.067 0.000 3.014 58 T HA 0.060 4.409 4.350 -0.002 0.000 0.263 58 T C 0.598 175.170 174.700 -0.214 0.000 1.078 58 T CA 0.683 62.681 62.100 -0.170 0.000 1.135 58 T CB -0.054 68.725 68.868 -0.149 0.000 0.895 58 T HN 0.775 nan 8.240 nan 0.000 0.480 59 H N -1.656 117.234 119.070 -0.301 0.000 2.888 59 H HA 0.629 5.184 4.556 -0.002 0.000 0.267 59 H C 0.166 175.363 175.328 -0.218 0.000 1.482 59 H CA -0.351 55.502 56.048 -0.324 0.000 1.165 59 H CB 0.946 30.483 29.762 -0.376 0.000 1.866 59 H HN 0.026 nan 8.280 nan 0.000 0.599 60 A N -0.227 122.510 122.820 -0.138 0.000 2.308 60 A HA 0.116 4.435 4.320 -0.002 0.000 0.217 60 A C 0.311 177.918 177.584 0.037 0.000 1.216 60 A CA -0.227 51.753 52.037 -0.096 0.000 0.864 60 A CB -1.168 17.781 19.000 -0.086 0.000 0.902 60 A HN 0.603 nan 8.150 nan 0.000 0.499 61 H N -1.209 117.916 119.070 0.090 0.000 2.948 61 H HA 0.053 4.608 4.556 -0.002 0.000 0.351 61 H C 1.142 176.523 175.328 0.088 0.000 1.079 61 H CA -0.256 55.889 56.048 0.161 0.000 1.407 61 H CB 0.869 30.892 29.762 0.436 0.000 1.373 61 H HN 0.239 nan 8.280 nan 0.000 0.605 62 L N 2.246 123.603 121.223 0.223 0.000 2.362 62 L HA -0.128 4.211 4.340 -0.002 0.000 0.219 62 L C 1.613 178.545 176.870 0.104 0.000 1.134 62 L CA 1.387 56.309 54.840 0.136 0.000 0.807 62 L CB -0.193 41.943 42.059 0.128 0.000 0.927 62 L HN 0.744 nan 8.230 nan 0.000 0.447 63 D N -3.049 117.417 120.400 0.110 0.000 2.336 63 D HA -0.090 4.549 4.640 -0.002 0.000 0.228 63 D C 0.864 177.038 176.300 -0.210 0.000 1.120 63 D CA 0.301 54.285 54.000 -0.026 0.000 0.839 63 D CB -0.142 40.639 40.800 -0.031 0.000 0.932 63 D HN 0.465 nan 8.370 nan 0.000 0.509 64 H N -0.890 118.173 119.070 -0.011 0.000 3.680 64 H HA 0.182 4.736 4.556 -0.002 0.000 0.260 64 H C 1.078 176.350 175.328 -0.093 0.000 1.183 64 H CA 0.205 56.200 56.048 -0.089 0.000 1.159 64 H CB 1.658 31.246 29.762 -0.290 0.000 1.567 64 H HN 0.047 nan 8.280 nan 0.000 0.648 65 V N -1.053 118.886 119.914 0.042 0.000 3.431 65 V HA 0.138 4.257 4.120 -0.002 0.000 0.255 65 V C 2.460 178.559 176.094 0.007 0.000 1.403 65 V CA 0.886 63.193 62.300 0.012 0.000 1.101 65 V CB 0.475 32.297 31.823 -0.003 0.000 0.891 65 V HN 0.368 nan 8.190 nan 0.000 0.446 66 G N 1.837 110.659 108.800 0.037 0.000 2.703 66 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.222 66 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.222 66 G C 1.475 176.431 174.900 0.095 0.000 1.183 66 G CA 1.675 46.823 45.100 0.081 0.000 0.775 66 G HN 0.515 nan 8.290 nan 0.000 0.615 67 R N -0.268 120.317 120.500 0.141 0.000 2.320 67 R HA 0.317 4.655 4.340 -0.002 0.000 0.211 67 R C 2.103 178.534 176.300 0.219 0.000 0.931 67 R CA -0.179 56.079 56.100 0.263 0.000 1.071 67 R CB -0.122 30.396 30.300 0.363 0.000 1.025 67 R HN 0.358 nan 8.270 nan 0.000 0.495 68 L N 2.361 123.624 121.223 0.067 0.000 1.994 68 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 68 L C -0.945 176.003 176.870 0.130 0.000 1.071 68 L CA 1.977 56.877 54.840 0.099 0.000 0.745 68 L CB -0.796 41.299 42.059 0.061 0.000 0.892 68 L HN 0.047 nan 8.230 nan 0.000 0.431 69 P HA -0.268 nan 4.420 nan 0.000 0.217 69 P C 1.409 178.743 177.300 0.056 0.000 1.148 69 P CA 1.865 64.847 63.100 -0.197 0.000 0.828 69 P CB -0.116 31.118 31.700 -0.776 0.000 0.783 70 K N -0.217 120.245 120.400 0.103 0.000 2.025 70 K HA -0.132 4.186 4.320 -0.002 0.000 0.207 70 K C 2.218 179.055 176.600 0.395 0.000 1.049 70 K CA 0.817 57.293 56.287 0.315 0.000 0.933 70 K CB -0.752 31.982 32.500 0.390 0.000 0.714 70 K HN -0.088 nan 8.250 nan 0.000 0.438 71 L N 0.763 122.215 121.223 0.383 0.000 2.197 71 L HA -0.163 4.176 4.340 -0.002 0.000 0.215 71 L C 1.680 178.598 176.870 0.080 0.000 1.095 71 L CA 1.702 56.593 54.840 0.085 0.000 0.764 71 L CB -0.377 41.586 42.059 -0.160 0.000 0.897 71 L HN 0.195 nan 8.230 nan 0.000 0.436 72 F N -1.139 118.869 119.950 0.097 0.000 2.262 72 F HA 0.038 4.564 4.527 -0.002 0.000 0.292 72 F C 2.647 178.479 175.800 0.053 0.000 1.081 72 F CA 1.110 59.135 58.000 0.042 0.000 1.355 72 F CB -0.460 38.502 39.000 -0.062 0.000 1.069 72 F HN -0.056 nan 8.300 nan 0.000 0.506 73 R N 0.553 121.217 120.500 0.272 0.000 2.139 73 R HA -0.222 4.117 4.340 -0.002 0.000 0.243 73 R C 1.906 178.295 176.300 0.148 0.000 1.145 73 R CA 1.787 58.004 56.100 0.196 0.000 0.976 73 R CB -0.191 30.236 30.300 0.211 0.000 0.866 73 R HN 0.174 nan 8.270 nan 0.000 0.449 74 E N -1.815 118.476 120.200 0.153 0.000 2.106 74 E HA -0.046 4.303 4.350 -0.002 0.000 0.192 74 E C 1.043 177.679 176.600 0.060 0.000 0.984 74 E CA 1.586 58.050 56.400 0.105 0.000 0.806 74 E CB 0.345 30.123 29.700 0.129 0.000 0.750 74 E HN 0.599 nan 8.360 nan 0.000 0.458 75 G N -1.739 107.089 108.800 0.047 0.000 3.578 75 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.220 75 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.220 75 G C -0.433 174.450 174.900 -0.029 0.000 0.933 75 G CA -0.235 44.875 45.100 0.018 0.000 0.847 75 G HN 0.263 nan 8.290 nan 0.000 0.612 76 Y N 2.578 122.706 120.300 -0.287 0.000 2.721 76 Y HA 0.426 4.975 4.550 -0.002 0.000 0.329 76 Y C 0.868 176.364 175.900 -0.674 0.000 1.211 76 Y CA 0.007 57.798 58.100 -0.515 0.000 1.512 76 Y CB 0.484 38.482 38.460 -0.771 0.000 1.249 76 Y HN -0.021 nan 8.280 nan 0.000 0.549 77 R N 4.992 124.969 120.500 -0.872 0.000 2.688 77 R HA 0.247 4.585 4.340 -0.002 0.000 0.396 77 R C -0.141 175.818 176.300 -0.568 0.000 1.081 77 R CA -0.023 55.719 56.100 -0.597 0.000 1.093 77 R CB 0.771 30.998 30.300 -0.121 0.000 1.338 77 R HN 0.850 nan 8.270 nan 0.000 0.613 78 G N 1.184 109.098 108.800 -1.476 0.000 2.597 78 G HA2 0.547 4.506 3.960 -0.002 0.000 0.317 78 G HA3 0.547 4.506 3.960 -0.002 0.000 0.317 78 G C -2.569 172.194 174.900 -0.228 0.000 1.230 78 G CA -1.268 43.417 45.100 -0.692 0.000 0.996 78 G HN -0.145 nan 8.290 nan 0.000 0.490 79 P HA 0.208 nan 4.420 nan 0.000 0.270 79 P C -0.718 176.575 177.300 -0.011 0.000 1.227 79 P CA -0.106 62.942 63.100 -0.086 0.000 0.788 79 P CB 1.269 32.827 31.700 -0.236 0.000 0.926 80 V N 1.539 121.330 119.914 -0.206 0.000 2.568 80 V HA 0.171 4.290 4.120 -0.002 0.000 0.276 80 V C -0.830 175.174 176.094 -0.151 0.000 1.002 80 V CA -0.494 61.802 62.300 -0.006 0.000 0.879 80 V CB 0.310 32.233 31.823 0.167 0.000 1.040 80 V HN 0.355 nan 8.190 nan 0.000 0.457 81 Y N 2.792 123.171 120.300 0.132 0.000 2.336 81 Y HA 0.755 5.304 4.550 -0.002 0.000 0.335 81 Y C 0.631 176.679 175.900 0.246 0.000 1.046 81 Y CA 0.026 58.205 58.100 0.131 0.000 1.198 81 Y CB 1.453 39.941 38.460 0.046 0.000 1.182 81 Y HN 0.752 nan 8.280 nan 0.000 0.502 82 A N 1.120 124.128 122.820 0.314 0.000 2.602 82 A HA 0.679 4.997 4.320 -0.002 0.000 0.290 82 A C -0.282 177.318 177.584 0.028 0.000 1.114 82 A CA -0.734 51.393 52.037 0.149 0.000 0.683 82 A CB 0.565 19.554 19.000 -0.017 0.000 1.281 82 A HN 0.656 nan 8.150 nan 0.000 0.416 83 T N -1.433 112.971 114.554 -0.249 0.000 2.860 83 T HA 0.340 4.689 4.350 -0.002 0.000 0.299 83 T C 1.190 175.763 174.700 -0.211 0.000 1.045 83 T CA 0.479 62.420 62.100 -0.265 0.000 1.071 83 T CB 0.755 69.331 68.868 -0.486 0.000 0.985 83 T HN 0.968 nan 8.240 nan 0.000 0.537 84 R N 1.928 122.367 120.500 -0.101 0.000 2.112 84 R HA -0.147 4.192 4.340 -0.002 0.000 0.242 84 R C 2.484 178.637 176.300 -0.245 0.000 1.137 84 R CA 2.401 58.456 56.100 -0.075 0.000 0.944 84 R CB -1.339 29.009 30.300 0.080 0.000 0.857 84 R HN 0.842 nan 8.270 nan 0.000 0.435 85 A N -0.751 121.698 122.820 -0.617 0.000 1.940 85 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 85 A C 2.296 179.577 177.584 -0.506 0.000 1.176 85 A CA 2.079 53.632 52.037 -0.807 0.000 0.631 85 A CB -1.016 16.955 19.000 -1.716 0.000 0.814 85 A HN 0.542 nan 8.150 nan 0.000 0.446 86 T N -0.536 113.744 114.554 -0.458 0.000 2.904 86 T HA -0.053 4.296 4.350 -0.002 0.000 0.267 86 T C 1.857 176.436 174.700 -0.202 0.000 1.059 86 T CA 1.332 63.246 62.100 -0.309 0.000 1.137 86 T CB -0.262 68.423 68.868 -0.305 0.000 0.879 86 T HN 0.184 nan 8.240 nan 0.000 0.467 87 V N 1.586 121.392 119.914 -0.180 0.000 2.343 87 V HA -0.107 4.011 4.120 -0.002 0.000 0.247 87 V C 2.425 178.456 176.094 -0.105 0.000 1.051 87 V CA 1.452 63.681 62.300 -0.117 0.000 1.036 87 V CB -0.653 31.114 31.823 -0.094 0.000 0.654 87 V HN 0.435 nan 8.190 nan 0.000 0.451 88 L N -0.846 120.304 121.223 -0.123 0.000 2.027 88 L HA -0.125 4.213 4.340 -0.002 0.000 0.206 88 L C 2.409 179.234 176.870 -0.074 0.000 1.074 88 L CA 1.411 56.197 54.840 -0.089 0.000 0.745 88 L CB -0.500 41.505 42.059 -0.090 0.000 0.898 88 L HN 0.270 nan 8.230 nan 0.000 0.433 89 L N -0.959 120.202 121.223 -0.103 0.000 2.191 89 L HA -0.231 4.107 4.340 -0.002 0.000 0.212 89 L C 2.655 179.498 176.870 -0.044 0.000 1.103 89 L CA 1.120 55.921 54.840 -0.065 0.000 0.769 89 L CB -0.315 41.685 42.059 -0.099 0.000 0.908 89 L HN 0.342 nan 8.230 nan 0.000 0.438 90 M N -0.827 118.734 119.600 -0.065 0.000 2.213 90 M HA -0.230 4.249 4.480 -0.002 0.000 0.263 90 M C 2.183 178.463 176.300 -0.032 0.000 1.062 90 M CA 1.559 56.830 55.300 -0.049 0.000 1.105 90 M CB -0.242 32.318 32.600 -0.066 0.000 1.385 90 M HN 0.276 nan 8.290 nan 0.000 0.417 91 E N 0.981 121.160 120.200 -0.034 0.000 2.031 91 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 91 E C 1.817 178.415 176.600 -0.005 0.000 0.994 91 E CA 1.244 57.630 56.400 -0.024 0.000 0.800 91 E CB 0.002 29.687 29.700 -0.025 0.000 0.752 91 E HN 0.461 nan 8.360 nan 0.000 0.447 92 I N 0.490 121.060 120.570 0.001 0.000 2.099 92 I HA -0.285 3.884 4.170 -0.002 0.000 0.239 92 I C 2.416 178.551 176.117 0.030 0.000 1.066 92 I CA 0.935 62.244 61.300 0.015 0.000 1.324 92 I CB -0.355 37.657 38.000 0.019 0.000 1.037 92 I HN 0.069 nan 8.210 nan 0.000 0.401 93 V N 0.733 120.668 119.914 0.036 0.000 2.453 93 V HA -0.270 3.849 4.120 -0.002 0.000 0.252 93 V C 2.290 178.420 176.094 0.060 0.000 1.068 93 V CA 1.634 63.969 62.300 0.058 0.000 1.070 93 V CB -0.569 31.293 31.823 0.066 0.000 0.664 93 V HN 0.310 nan 8.190 nan 0.000 0.461 94 L N -0.717 120.530 121.223 0.041 0.000 2.202 94 L HA 0.043 4.382 4.340 -0.002 0.000 0.205 94 L C 2.445 179.362 176.870 0.079 0.000 1.083 94 L CA 1.375 56.249 54.840 0.057 0.000 0.790 94 L CB -0.774 41.291 42.059 0.010 0.000 0.942 94 L HN 0.258 nan 8.230 nan 0.000 0.452 95 E N -0.246 119.981 120.200 0.045 0.000 2.204 95 E HA -0.232 4.116 4.350 -0.002 0.000 0.194 95 E C 1.570 178.188 176.600 0.031 0.000 0.989 95 E CA 1.119 57.540 56.400 0.034 0.000 0.824 95 E CB -0.163 29.547 29.700 0.016 0.000 0.756 95 E HN 0.590 nan 8.360 nan 0.000 0.477 96 D N 0.934 121.358 120.400 0.039 0.000 2.103 96 D HA -0.096 4.543 4.640 -0.002 0.000 0.199 96 D C 1.908 178.231 176.300 0.037 0.000 0.978 96 D CA 1.172 55.194 54.000 0.036 0.000 0.829 96 D CB 0.212 41.042 40.800 0.049 0.000 0.981 96 D HN 0.019 nan 8.370 nan 0.000 0.464 97 A N 1.878 124.737 122.820 0.064 0.000 1.849 97 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 97 A C 2.660 180.229 177.584 -0.025 0.000 1.202 97 A CA 1.482 53.556 52.037 0.062 0.000 0.629 97 A CB -1.228 17.864 19.000 0.153 0.000 0.834 97 A HN 0.388 nan 8.150 nan 0.000 0.447 98 L N -0.798 120.399 121.223 -0.043 0.000 2.058 98 L HA -0.376 3.962 4.340 -0.002 0.000 0.226 98 L C 2.759 179.543 176.870 -0.143 0.000 1.089 98 L CA 2.505 57.233 54.840 -0.188 0.000 0.799 98 L CB -0.485 41.513 42.059 -0.102 0.000 0.900 98 L HN 0.479 nan 8.230 nan 0.000 0.442 99 K N -1.074 119.285 120.400 -0.069 0.000 2.031 99 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 99 K C 1.878 178.455 176.600 -0.039 0.000 1.049 99 K CA 1.181 57.438 56.287 -0.049 0.000 0.939 99 K CB -0.214 32.271 32.500 -0.026 0.000 0.717 99 K HN 0.129 nan 8.250 nan 0.000 0.438 100 V N 1.730 121.631 119.914 -0.022 0.000 2.809 100 V HA -0.103 4.016 4.120 -0.002 0.000 0.256 100 V C 1.300 177.390 176.094 -0.006 0.000 1.080 100 V CA 0.630 62.928 62.300 -0.003 0.000 1.102 100 V CB -0.346 31.489 31.823 0.020 0.000 0.705 100 V HN 0.383 nan 8.190 nan 0.000 0.475 101 M N 1.850 121.426 119.600 -0.040 0.000 2.307 101 M HA 0.037 4.516 4.480 -0.002 0.000 0.346 101 M C 1.461 177.739 176.300 -0.037 0.000 1.552 101 M CA -0.121 55.149 55.300 -0.050 0.000 1.116 101 M CB 0.359 32.857 32.600 -0.170 0.000 1.889 101 M HN 0.446 nan 8.290 nan 0.000 0.460 102 D N 4.353 124.764 120.400 0.018 0.000 2.119 102 D HA -0.157 4.482 4.640 -0.002 0.000 0.199 102 D C -0.241 176.082 176.300 0.037 0.000 0.987 102 D CA 1.421 55.439 54.000 0.031 0.000 0.858 102 D CB -0.345 40.489 40.800 0.057 0.000 1.008 102 D HN 0.484 nan 8.370 nan 0.000 0.450 103 E N 2.244 122.508 120.200 0.107 0.000 2.052 103 E HA 0.243 4.591 4.350 -0.002 0.000 0.283 103 E C -1.995 174.714 176.600 0.180 0.000 1.071 103 E CA -2.015 54.496 56.400 0.185 0.000 0.851 103 E CB 1.325 31.220 29.700 0.324 0.000 1.066 103 E HN 0.333 nan 8.360 nan 0.000 0.396 104 P HA 0.068 nan 4.420 nan 0.000 0.280 104 P C -0.139 177.140 177.300 -0.035 0.000 1.300 104 P CA -0.298 62.686 63.100 -0.193 0.000 0.785 104 P CB -0.244 31.315 31.700 -0.234 0.000 0.874 105 F N 3.458 123.312 119.950 -0.161 0.000 2.713 105 F HA 0.511 5.036 4.527 -0.002 0.000 0.294 105 F C -0.435 175.456 175.800 0.152 0.000 1.152 105 F CA -1.506 56.407 58.000 -0.145 0.000 1.385 105 F CB -0.543 38.066 39.000 -0.651 0.000 0.981 105 F HN 0.077 nan 8.300 nan 0.000 0.514 106 F N -1.852 118.034 119.950 -0.107 0.000 2.689 106 F HA 0.667 5.193 4.527 -0.002 0.000 0.314 106 F C -0.301 175.446 175.800 -0.088 0.000 1.068 106 F CA -1.997 55.966 58.000 -0.063 0.000 1.023 106 F CB -0.033 38.921 39.000 -0.077 0.000 1.264 106 F HN 0.146 nan 8.300 nan 0.000 0.474 107 G N 1.748 110.550 108.800 0.004 0.000 2.543 107 G HA2 0.602 4.561 3.960 -0.002 0.000 0.290 107 G HA3 0.602 4.561 3.960 -0.002 0.000 0.290 107 G C -2.123 172.789 174.900 0.021 0.000 1.310 107 G CA -1.434 43.620 45.100 -0.077 0.000 1.025 107 G HN 0.525 nan 8.290 nan 0.000 0.502 108 P HA -0.124 nan 4.420 nan 0.000 0.215 108 P C 1.527 178.860 177.300 0.055 0.000 1.157 108 P CA 1.536 64.655 63.100 0.031 0.000 0.859 108 P CB 0.043 31.740 31.700 -0.006 0.000 0.786 109 E N 0.778 121.001 120.200 0.039 0.000 2.208 109 E HA -0.244 4.105 4.350 -0.002 0.000 0.202 109 E C 1.310 177.936 176.600 0.042 0.000 1.014 109 E CA 1.486 57.907 56.400 0.035 0.000 0.819 109 E CB -1.309 28.413 29.700 0.036 0.000 0.735 109 E HN 0.306 nan 8.360 nan 0.000 0.469 110 D N 1.315 121.767 120.400 0.086 0.000 2.077 110 D HA -0.088 4.551 4.640 -0.002 0.000 0.196 110 D C 2.379 178.667 176.300 -0.020 0.000 0.986 110 D CA 1.699 55.747 54.000 0.080 0.000 0.829 110 D CB -0.389 40.525 40.800 0.190 0.000 0.983 110 D HN 0.173 nan 8.370 nan 0.000 0.453 111 V N 1.611 121.552 119.914 0.046 0.000 2.370 111 V HA -0.276 3.843 4.120 -0.002 0.000 0.252 111 V C 2.457 178.497 176.094 -0.090 0.000 1.068 111 V CA 1.994 64.278 62.300 -0.027 0.000 1.061 111 V CB -0.716 31.157 31.823 0.084 0.000 0.656 111 V HN 0.235 nan 8.190 nan 0.000 0.455 112 E N 0.281 120.450 120.200 -0.052 0.000 2.031 112 E HA -0.313 4.036 4.350 -0.002 0.000 0.193 112 E C 2.271 178.806 176.600 -0.108 0.000 0.994 112 E CA 1.757 58.121 56.400 -0.060 0.000 0.800 112 E CB -0.083 29.601 29.700 -0.026 0.000 0.752 112 E HN 0.662 nan 8.360 nan 0.000 0.447 113 E N 0.387 120.510 120.200 -0.128 0.000 2.058 113 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 113 E C 1.736 178.026 176.600 -0.517 0.000 0.997 113 E CA 1.557 57.850 56.400 -0.179 0.000 0.801 113 E CB -0.351 29.276 29.700 -0.121 0.000 0.746 113 E HN 0.362 nan 8.360 nan 0.000 0.450 114 A N 0.807 123.149 122.820 -0.796 0.000 1.849 114 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 114 A C 2.327 179.589 177.584 -0.536 0.000 1.202 114 A CA 1.925 53.262 52.037 -1.166 0.000 0.629 114 A CB -1.132 17.473 19.000 -0.658 0.000 0.834 114 A HN 0.357 nan 8.150 nan 0.000 0.447 115 L N -0.638 120.415 121.223 -0.284 0.000 2.081 115 L HA -0.197 4.142 4.340 -0.002 0.000 0.212 115 L C 2.624 179.428 176.870 -0.109 0.000 1.080 115 L CA 1.213 55.961 54.840 -0.153 0.000 0.754 115 L CB -1.039 40.956 42.059 -0.106 0.000 0.893 115 L HN 0.547 nan 8.230 nan 0.000 0.433 116 G N -1.943 106.803 108.800 -0.090 0.000 2.708 116 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.210 116 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.210 116 G C 0.778 175.623 174.900 -0.092 0.000 1.141 116 G CA 0.288 45.352 45.100 -0.059 0.000 0.788 116 G HN 0.462 nan 8.290 nan 0.000 0.531 117 H N -1.022 117.943 119.070 -0.175 0.000 2.784 117 H HA 0.338 4.893 4.556 -0.002 0.000 0.273 117 H C 0.538 175.797 175.328 -0.114 0.000 1.112 117 H CA -0.588 55.399 56.048 -0.102 0.000 1.162 117 H CB 0.380 30.161 29.762 0.033 0.000 1.586 117 H HN 0.120 nan 8.280 nan 0.000 0.548 118 L N 2.117 123.318 121.223 -0.038 0.000 2.385 118 L HA 0.220 4.558 4.340 -0.002 0.000 0.281 118 L C 0.199 177.004 176.870 -0.108 0.000 1.106 118 L CA 0.221 55.020 54.840 -0.069 0.000 0.856 118 L CB 0.342 42.362 42.059 -0.063 0.000 1.186 118 L HN 0.092 nan 8.230 nan 0.000 0.453 119 R N 5.512 125.903 120.500 -0.181 0.000 2.338 119 R HA 0.401 4.739 4.340 -0.002 0.000 0.317 119 R C -2.354 173.931 176.300 -0.025 0.000 0.968 119 R CA -1.818 54.185 56.100 -0.162 0.000 0.849 119 R CB 1.780 31.872 30.300 -0.347 0.000 1.128 119 R HN 0.335 nan 8.270 nan 0.000 0.448 120 P HA 0.093 nan 4.420 nan 0.000 0.271 120 P C -0.965 176.424 177.300 0.147 0.000 1.218 120 P CA -0.329 62.811 63.100 0.066 0.000 0.780 120 P CB 1.043 32.756 31.700 0.022 0.000 0.901 121 L N 2.081 123.397 121.223 0.155 0.000 2.676 121 L HA 0.339 4.678 4.340 -0.002 0.000 0.262 121 L C -0.407 176.530 176.870 0.112 0.000 0.965 121 L CA -0.232 54.690 54.840 0.137 0.000 0.920 121 L CB 1.366 43.526 42.059 0.169 0.000 1.260 121 L HN 0.200 nan 8.230 nan 0.000 0.422 122 E N 2.290 122.475 120.200 -0.025 0.000 2.561 122 E HA 0.304 4.652 4.350 -0.002 0.000 0.254 122 E C -0.921 175.581 176.600 -0.164 0.000 1.213 122 E CA -0.535 55.757 56.400 -0.179 0.000 0.995 122 E CB 0.350 29.948 29.700 -0.170 0.000 1.233 122 E HN 0.415 nan 8.360 nan 0.000 0.556 123 Y N -0.246 120.048 120.300 -0.009 0.000 2.497 123 Y HA 0.273 4.822 4.550 -0.002 0.000 0.334 123 Y C 1.655 177.474 175.900 -0.134 0.000 1.199 123 Y CA 0.835 58.884 58.100 -0.085 0.000 1.425 123 Y CB 0.073 38.467 38.460 -0.110 0.000 1.291 123 Y HN 0.724 nan 8.280 nan 0.000 0.562 124 G N 1.753 110.512 108.800 -0.068 0.000 2.176 124 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.252 124 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.252 124 G C -0.202 174.581 174.900 -0.195 0.000 1.024 124 G CA 0.025 45.038 45.100 -0.145 0.000 0.755 124 G HN 0.612 nan 8.290 nan 0.000 0.507 125 E N -1.001 119.017 120.200 -0.303 0.000 2.191 125 E HA 0.490 4.839 4.350 -0.002 0.000 0.263 125 E C -0.533 175.847 176.600 -0.366 0.000 0.881 125 E CA -0.939 55.332 56.400 -0.216 0.000 0.757 125 E CB 0.988 30.614 29.700 -0.123 0.000 1.147 125 E HN 0.326 nan 8.360 nan 0.000 0.414 126 W N 3.946 125.188 121.300 -0.096 0.000 2.351 126 W HA 0.370 5.029 4.660 -0.002 0.000 0.311 126 W C -0.403 176.017 176.519 -0.166 0.000 1.168 126 W CA -0.566 56.703 57.345 -0.127 0.000 1.200 126 W CB 0.697 30.105 29.460 -0.087 0.000 1.221 126 W HN 0.314 nan 8.180 nan 0.000 0.519 127 L N 4.512 125.744 121.223 0.015 0.000 2.334 127 L HA 0.593 4.932 4.340 -0.002 0.000 0.275 127 L C -0.409 176.441 176.870 -0.033 0.000 1.036 127 L CA -0.729 54.026 54.840 -0.142 0.000 0.807 127 L CB 0.821 42.642 42.059 -0.396 0.000 1.231 127 L HN 0.286 nan 8.230 nan 0.000 0.438 128 R N 6.050 126.514 120.500 -0.059 0.000 2.451 128 R HA 0.539 4.878 4.340 -0.002 0.000 0.307 128 R C -1.710 174.573 176.300 -0.029 0.000 0.965 128 R CA -0.496 55.588 56.100 -0.026 0.000 0.865 128 R CB 1.335 31.626 30.300 -0.015 0.000 1.174 128 R HN 0.620 nan 8.270 nan 0.000 0.455 129 L N 2.544 123.755 121.223 -0.020 0.000 2.442 129 L HA 0.405 4.743 4.340 -0.002 0.000 0.261 129 L C 0.900 177.768 176.870 -0.003 0.000 1.000 129 L CA -0.579 54.258 54.840 -0.005 0.000 0.882 129 L CB 1.578 43.636 42.059 -0.001 0.000 1.207 129 L HN 0.912 nan 8.230 nan 0.000 0.443 130 G N 2.590 111.388 108.800 -0.003 0.000 2.566 130 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.280 130 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.280 130 G C 0.705 175.597 174.900 -0.014 0.000 1.225 130 G CA 0.344 45.441 45.100 -0.006 0.000 0.966 130 G HN 0.821 nan 8.290 nan 0.000 0.560 131 A N -0.427 122.384 122.820 -0.015 0.000 2.235 131 A HA 0.564 4.883 4.320 -0.002 0.000 0.208 131 A C 1.293 178.863 177.584 -0.024 0.000 1.172 131 A CA 1.001 53.024 52.037 -0.024 0.000 0.786 131 A CB -0.177 18.810 19.000 -0.022 0.000 0.804 131 A HN 0.992 nan 8.150 nan 0.000 0.479 132 L N 0.683 121.898 121.223 -0.013 0.000 2.371 132 L HA 0.350 4.689 4.340 -0.002 0.000 0.272 132 L C -0.454 176.418 176.870 0.003 0.000 1.124 132 L CA -0.163 54.675 54.840 -0.002 0.000 0.816 132 L CB 1.425 43.486 42.059 0.003 0.000 1.129 132 L HN 0.166 nan 8.230 nan 0.000 0.448 133 S N 4.694 120.413 115.700 0.033 0.000 2.526 133 S HA 0.770 5.238 4.470 -0.002 0.000 0.293 133 S C -0.901 173.845 174.600 0.242 0.000 1.092 133 S CA -0.558 57.701 58.200 0.099 0.000 0.980 133 S CB 2.000 65.172 63.200 -0.046 0.000 1.048 133 S HN 0.436 nan 8.310 nan 0.000 0.483 134 L N 1.497 122.915 121.223 0.324 0.000 2.466 134 L HA 0.949 5.288 4.340 -0.002 0.000 0.258 134 L C -0.781 175.964 176.870 -0.210 0.000 0.973 134 L CA -0.722 54.175 54.840 0.096 0.000 0.826 134 L CB 2.118 44.119 42.059 -0.097 0.000 1.372 134 L HN 0.794 nan 8.230 nan 0.000 0.409 135 A N 1.232 123.734 122.820 -0.531 0.000 2.577 135 A HA 0.757 5.076 4.320 -0.002 0.000 0.297 135 A C -1.600 175.630 177.584 -0.590 0.000 1.060 135 A CA -0.467 51.032 52.037 -0.896 0.000 0.697 135 A CB 0.964 18.822 19.000 -1.904 0.000 1.281 135 A HN 0.341 nan 8.150 nan 0.000 0.402 136 F N 0.925 120.654 119.950 -0.368 0.000 2.382 136 F HA 0.625 5.150 4.527 -0.002 0.000 0.331 136 F C 1.238 176.806 175.800 -0.387 0.000 1.121 136 F CA 0.315 58.142 58.000 -0.288 0.000 1.183 136 F CB 1.656 40.560 39.000 -0.160 0.000 1.207 136 F HN 0.767 nan 8.300 nan 0.000 0.555 137 G N 0.596 109.062 108.800 -0.556 0.000 2.563 137 G HA2 0.441 4.400 3.960 -0.002 0.000 0.302 137 G HA3 0.441 4.400 3.960 -0.002 0.000 0.302 137 G C -1.597 172.688 174.900 -1.026 0.000 1.301 137 G CA -0.764 43.667 45.100 -1.115 0.000 0.965 137 G HN 0.394 nan 8.290 nan 0.000 0.480 138 Q N 0.183 119.575 119.800 -0.679 0.000 2.244 138 Q HA 0.448 4.787 4.340 -0.002 0.000 0.278 138 Q C 0.800 176.754 176.000 -0.076 0.000 1.093 138 Q CA 0.792 56.275 55.803 -0.533 0.000 0.916 138 Q CB 1.096 29.588 28.738 -0.409 0.000 1.159 138 Q HN 0.651 nan 8.270 nan 0.000 0.384 139 A N 3.455 126.203 122.820 -0.120 0.000 2.324 139 A HA 0.380 4.699 4.320 -0.002 0.000 0.220 139 A C 1.262 178.774 177.584 -0.121 0.000 1.209 139 A CA 0.382 52.402 52.037 -0.028 0.000 0.918 139 A CB -0.346 18.614 19.000 -0.066 0.000 0.959 139 A HN 1.132 nan 8.150 nan 0.000 0.507 140 G N -0.105 108.609 108.800 -0.144 0.000 2.450 140 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.302 140 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.302 140 G C 0.508 175.325 174.900 -0.137 0.000 0.957 140 G CA 1.459 46.474 45.100 -0.143 0.000 1.005 140 G HN 0.974 nan 8.290 nan 0.000 0.514 141 H N -1.203 117.690 119.070 -0.295 0.000 2.855 141 H HA 0.653 5.207 4.556 -0.002 0.000 0.259 141 H C 0.776 175.881 175.328 -0.371 0.000 0.972 141 H CA 0.499 56.339 56.048 -0.347 0.000 1.213 141 H CB 0.436 29.921 29.762 -0.461 0.000 1.451 141 H HN 0.377 nan 8.280 nan 0.000 0.484 142 L N 0.348 121.282 121.223 -0.483 0.000 2.710 142 L HA 0.354 4.693 4.340 -0.002 0.000 0.260 142 L C -2.670 173.963 176.870 -0.395 0.000 0.993 142 L CA -2.344 52.195 54.840 -0.501 0.000 0.877 142 L CB 2.750 44.425 42.059 -0.640 0.000 1.461 142 L HN -0.034 nan 8.230 nan 0.000 0.413 143 P HA 0.131 nan 4.420 nan 0.000 0.260 143 P C 0.418 177.345 177.300 -0.622 0.000 1.207 143 P CA 0.788 63.524 63.100 -0.607 0.000 0.780 143 P CB 0.330 31.523 31.700 -0.846 0.000 0.789 144 G N 2.230 110.770 108.800 -0.434 0.000 2.171 144 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.238 144 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.238 144 G C 0.179 174.889 174.900 -0.316 0.000 1.039 144 G CA 0.059 44.895 45.100 -0.440 0.000 0.759 144 G HN 0.715 nan 8.290 nan 0.000 0.501 145 S N -0.713 114.870 115.700 -0.194 0.000 2.554 145 S HA 0.975 5.444 4.470 -0.002 0.000 0.278 145 S C 0.207 174.716 174.600 -0.151 0.000 1.242 145 S CA 0.679 58.751 58.200 -0.215 0.000 1.051 145 S CB 2.551 65.594 63.200 -0.261 0.000 0.986 145 S HN 2.079 nan 8.310 nan 0.000 0.502 146 A N 1.854 124.536 122.820 -0.230 0.000 2.602 146 A HA 0.784 5.103 4.320 -0.002 0.000 0.290 146 A C -1.066 176.458 177.584 -0.099 0.000 1.114 146 A CA -1.091 50.826 52.037 -0.200 0.000 0.683 146 A CB 0.783 19.633 19.000 -0.251 0.000 1.281 146 A HN 1.366 nan 8.150 nan 0.000 0.416 147 F N -0.262 119.695 119.950 0.012 0.000 2.492 147 F HA 0.793 5.319 4.527 -0.002 0.000 0.327 147 F C -0.304 175.600 175.800 0.173 0.000 1.079 147 F CA -1.218 56.778 58.000 -0.006 0.000 0.967 147 F CB 1.051 40.085 39.000 0.057 0.000 1.169 147 F HN 0.312 nan 8.300 nan 0.000 0.472 148 V N 2.424 122.557 119.914 0.365 0.000 2.785 148 V HA 0.468 4.587 4.120 -0.002 0.000 0.300 148 V C -0.231 176.054 176.094 0.318 0.000 1.062 148 V CA -0.798 61.670 62.300 0.280 0.000 1.029 148 V CB 1.529 33.514 31.823 0.270 0.000 1.024 148 V HN 0.732 nan 8.190 nan 0.000 0.477 149 V N 2.957 122.972 119.914 0.168 0.000 2.443 149 V HA 0.553 4.672 4.120 -0.002 0.000 0.272 149 V C 0.207 176.426 176.094 0.209 0.000 1.002 149 V CA -0.466 61.965 62.300 0.219 0.000 0.840 149 V CB 1.246 33.203 31.823 0.224 0.000 1.042 149 V HN 0.991 nan 8.190 nan 0.000 0.446 150 A N 3.906 126.837 122.820 0.184 0.000 2.320 150 A HA 0.748 5.066 4.320 -0.002 0.000 0.287 150 A C -0.219 177.450 177.584 0.141 0.000 1.181 150 A CA -0.260 51.870 52.037 0.156 0.000 0.831 150 A CB 1.020 20.084 19.000 0.106 0.000 1.102 150 A HN 0.603 nan 8.150 nan 0.000 0.513 151 Q N 1.579 121.457 119.800 0.130 0.000 2.337 151 Q HA 0.641 4.979 4.340 -0.002 0.000 0.270 151 Q C -0.635 175.372 176.000 0.011 0.000 1.043 151 Q CA -0.099 55.739 55.803 0.058 0.000 0.794 151 Q CB 2.090 30.841 28.738 0.022 0.000 1.281 151 Q HN 1.369 nan 8.270 nan 0.000 0.446 152 G N 1.785 110.585 108.800 -0.002 0.000 2.377 152 G HA2 0.253 4.212 3.960 -0.002 0.000 0.297 152 G HA3 0.253 4.212 3.960 -0.002 0.000 0.297 152 G C -1.123 173.770 174.900 -0.012 0.000 1.547 152 G CA -0.417 44.674 45.100 -0.014 0.000 0.833 152 G HN 0.649 nan 8.290 nan 0.000 0.583 153 E N -0.962 119.227 120.200 -0.018 0.000 2.476 153 E HA -0.240 4.109 4.350 -0.002 0.000 0.251 153 E C 1.531 178.121 176.600 -0.016 0.000 1.130 153 E CA 1.422 57.813 56.400 -0.016 0.000 0.736 153 E CB -1.250 28.444 29.700 -0.010 0.000 1.298 153 E HN 2.520 nan 8.360 nan 0.000 0.400 154 G N -0.305 108.482 108.800 -0.022 0.000 2.205 154 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.269 154 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.269 154 G C 0.273 175.164 174.900 -0.016 0.000 0.977 154 G CA 1.112 46.199 45.100 -0.022 0.000 0.652 154 G HN 0.192 nan 8.290 nan 0.000 0.539 155 R N -0.187 120.308 120.500 -0.009 0.000 2.787 155 R HA 0.730 5.069 4.340 -0.002 0.000 0.271 155 R C -0.625 175.682 176.300 0.011 0.000 0.993 155 R CA -0.421 55.678 56.100 -0.001 0.000 0.993 155 R CB 1.065 31.365 30.300 -0.000 0.000 1.155 155 R HN 0.104 nan 8.270 nan 0.000 0.486 156 T N 2.115 116.680 114.554 0.018 0.000 2.840 156 T HA 0.395 4.744 4.350 -0.002 0.000 0.287 156 T C -0.617 174.113 174.700 0.049 0.000 0.991 156 T CA -0.549 61.576 62.100 0.041 0.000 0.964 156 T CB 1.195 70.087 68.868 0.040 0.000 0.954 156 T HN 0.281 nan 8.240 nan 0.000 0.438 157 L N 4.296 125.565 121.223 0.076 0.000 2.334 157 L HA 0.916 5.255 4.340 -0.002 0.000 0.270 157 L C -1.272 175.681 176.870 0.139 0.000 1.018 157 L CA -0.588 54.306 54.840 0.090 0.000 0.811 157 L CB 1.700 43.811 42.059 0.088 0.000 1.271 157 L HN 0.441 nan 8.230 nan 0.000 0.443 158 V N 3.814 123.825 119.914 0.162 0.000 2.624 158 V HA 0.217 4.336 4.120 -0.002 0.000 0.294 158 V C -1.448 174.847 176.094 0.334 0.000 1.077 158 V CA -0.480 61.961 62.300 0.236 0.000 0.905 158 V CB 1.305 33.206 31.823 0.131 0.000 1.025 158 V HN 0.702 nan 8.190 nan 0.000 0.440 159 Y N 4.500 124.950 120.300 0.249 0.000 2.504 159 Y HA 0.300 4.849 4.550 -0.002 0.000 0.339 159 Y C 1.620 177.701 175.900 0.302 0.000 0.974 159 Y CA 0.008 58.257 58.100 0.247 0.000 1.232 159 Y CB 1.728 40.335 38.460 0.245 0.000 1.108 159 Y HN 0.816 nan 8.280 nan 0.000 0.509 160 S N 3.987 119.821 115.700 0.223 0.000 2.440 160 S HA -0.008 4.461 4.470 -0.002 0.000 0.240 160 S C 1.359 175.715 174.600 -0.407 0.000 1.014 160 S CA 0.947 59.081 58.200 -0.111 0.000 0.980 160 S CB -0.836 62.181 63.200 -0.306 0.000 0.775 160 S HN 1.353 nan 8.310 nan 0.000 0.499 161 G N 1.434 109.715 108.800 -0.865 0.000 2.566 161 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.280 161 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.280 161 G C -1.011 173.649 174.900 -0.400 0.000 1.225 161 G CA 0.341 44.986 45.100 -0.758 0.000 0.966 161 G HN 0.568 nan 8.290 nan 0.000 0.560 162 D N 0.548 120.666 120.400 -0.469 0.000 2.303 162 D HA 0.630 5.269 4.640 -0.002 0.000 0.236 162 D C 0.389 176.244 176.300 -0.743 0.000 1.068 162 D CA -0.396 53.173 54.000 -0.720 0.000 0.830 162 D CB 1.400 41.584 40.800 -1.027 0.000 1.109 162 D HN 0.427 nan 8.370 nan 0.000 0.496 163 L N 1.102 121.937 121.223 -0.647 0.000 2.454 163 L HA 0.686 5.025 4.340 -0.002 0.000 0.256 163 L C 1.433 178.087 176.870 -0.360 0.000 1.136 163 L CA -0.222 54.307 54.840 -0.517 0.000 0.804 163 L CB 0.905 42.594 42.059 -0.616 0.000 1.181 163 L HN 0.413 nan 8.230 nan 0.000 0.469 164 G N -1.104 107.568 108.800 -0.214 0.000 3.016 164 G HA2 0.289 4.247 3.960 -0.002 0.000 0.270 164 G HA3 0.289 4.247 3.960 -0.002 0.000 0.270 164 G C -0.938 173.870 174.900 -0.152 0.000 1.352 164 G CA -0.689 44.346 45.100 -0.109 0.000 1.060 164 G HN 0.575 nan 8.290 nan 0.000 0.538 165 N N 0.120 118.710 118.700 -0.182 0.000 2.555 165 N HA 0.112 4.851 4.740 -0.002 0.000 0.244 165 N C 1.440 176.832 175.510 -0.196 0.000 1.114 165 N CA -0.334 52.579 53.050 -0.228 0.000 0.963 165 N CB 0.419 38.691 38.487 -0.359 0.000 1.276 165 N HN 0.506 nan 8.380 nan 0.000 0.510 166 R N 2.341 122.765 120.500 -0.126 0.000 2.387 166 R HA -0.073 4.266 4.340 -0.002 0.000 0.203 166 R C 0.144 176.398 176.300 -0.077 0.000 1.121 166 R CA 1.235 57.284 56.100 -0.086 0.000 1.129 166 R CB 0.032 30.309 30.300 -0.039 0.000 0.905 166 R HN 0.585 nan 8.270 nan 0.000 0.477 167 E N -0.141 119.980 120.200 -0.132 0.000 2.485 167 E HA 0.076 4.425 4.350 -0.002 0.000 0.213 167 E C -0.113 176.369 176.600 -0.196 0.000 0.923 167 E CA -0.185 56.160 56.400 -0.093 0.000 1.054 167 E CB 0.583 30.259 29.700 -0.041 0.000 1.077 167 E HN 0.331 nan 8.360 nan 0.000 0.509 168 K N 0.799 120.921 120.400 -0.464 0.000 2.462 168 K HA 0.074 4.392 4.320 -0.002 0.000 0.257 168 K C 0.229 176.731 176.600 -0.164 0.000 1.062 168 K CA 0.057 55.896 56.287 -0.746 0.000 0.923 168 K CB 0.393 32.445 32.500 -0.746 0.000 1.210 168 K HN -0.139 nan 8.250 nan 0.000 0.502 169 D N -0.660 119.722 120.400 -0.030 0.000 2.753 169 D HA -0.003 4.636 4.640 -0.002 0.000 0.291 169 D C 1.928 178.186 176.300 -0.070 0.000 1.075 169 D CA 0.314 54.339 54.000 0.042 0.000 0.946 169 D CB -0.415 40.515 40.800 0.217 0.000 1.376 169 D HN 0.115 nan 8.370 nan 0.000 0.482 170 V N 1.358 121.178 119.914 -0.156 0.000 2.313 170 V HA -0.196 3.923 4.120 -0.002 0.000 0.253 170 V C 0.894 177.024 176.094 0.061 0.000 1.070 170 V CA 1.314 63.513 62.300 -0.168 0.000 1.057 170 V CB -0.327 31.444 31.823 -0.086 0.000 0.653 170 V HN 0.081 nan 8.190 nan 0.000 0.450 171 L N 0.252 121.483 121.223 0.013 0.000 2.352 171 L HA 0.510 4.849 4.340 -0.002 0.000 0.269 171 L C -2.093 174.753 176.870 -0.040 0.000 1.034 171 L CA -2.274 52.568 54.840 0.003 0.000 0.806 171 L CB 0.897 42.912 42.059 -0.074 0.000 1.244 171 L HN 0.003 nan 8.230 nan 0.000 0.447 172 P HA 0.155 nan 4.420 nan 0.000 0.278 172 P C -1.263 175.992 177.300 -0.075 0.000 1.258 172 P CA -0.647 62.415 63.100 -0.063 0.000 0.811 172 P CB 0.709 32.361 31.700 -0.080 0.000 1.063 173 D N 1.554 121.921 120.400 -0.054 0.000 2.383 173 D HA 0.169 4.808 4.640 -0.002 0.000 0.252 173 D C -1.974 174.311 176.300 -0.025 0.000 1.166 173 D CA -0.735 53.242 54.000 -0.038 0.000 0.879 173 D CB -0.558 40.235 40.800 -0.012 0.000 1.164 173 D HN 0.170 nan 8.370 nan 0.000 0.462 174 P HA -0.046 nan 4.420 nan 0.000 0.264 174 P C -0.029 177.372 177.300 0.169 0.000 1.183 174 P CA 0.062 63.186 63.100 0.040 0.000 0.763 174 P CB 0.544 32.212 31.700 -0.054 0.000 0.807 175 S N 3.570 119.434 115.700 0.272 0.000 2.564 175 S HA 0.182 4.651 4.470 -0.002 0.000 0.278 175 S C 0.160 174.981 174.600 0.368 0.000 1.333 175 S CA -0.663 57.708 58.200 0.285 0.000 1.048 175 S CB -0.244 63.115 63.200 0.265 0.000 0.900 175 S HN 0.243 nan 8.310 nan 0.000 0.505 176 L N 5.945 127.256 121.223 0.145 0.000 2.485 176 L HA 0.265 4.604 4.340 -0.002 0.000 0.275 176 L C -1.478 175.268 176.870 -0.208 0.000 1.207 176 L CA -1.420 53.358 54.840 -0.103 0.000 0.855 176 L CB 0.108 42.094 42.059 -0.122 0.000 1.114 176 L HN 0.625 nan 8.230 nan 0.000 0.485 177 P HA 0.287 nan 4.420 nan 0.000 0.277 177 P C -2.581 174.537 177.300 -0.304 0.000 1.271 177 P CA -1.239 61.485 63.100 -0.627 0.000 0.795 177 P CB 0.016 30.924 31.700 -1.320 0.000 1.101 178 P HA 0.221 nan 4.420 nan 0.000 0.289 178 P C -0.637 176.593 177.300 -0.116 0.000 1.299 178 P CA -0.413 62.654 63.100 -0.056 0.000 0.766 178 P CB 0.398 32.131 31.700 0.055 0.000 1.226 179 L N 0.223 121.405 121.223 -0.069 0.000 2.261 179 L HA 0.535 4.874 4.340 -0.002 0.000 0.289 179 L C -0.311 176.529 176.870 -0.050 0.000 1.059 179 L CA -0.512 54.281 54.840 -0.077 0.000 0.816 179 L CB -0.703 41.322 42.059 -0.056 0.000 1.191 179 L HN 0.487 nan 8.230 nan 0.000 0.431 180 A N 3.454 126.237 122.820 -0.063 0.000 2.356 180 A HA 0.551 4.870 4.320 -0.002 0.000 0.323 180 A C 0.184 177.752 177.584 -0.026 0.000 1.119 180 A CA -0.638 51.381 52.037 -0.029 0.000 0.790 180 A CB 0.664 19.654 19.000 -0.016 0.000 1.273 180 A HN 0.664 nan 8.150 nan 0.000 0.452 181 D N 0.019 120.413 120.400 -0.011 0.000 2.332 181 D HA 0.328 4.967 4.640 -0.002 0.000 0.244 181 D C -0.511 175.784 176.300 -0.008 0.000 1.136 181 D CA 0.976 54.969 54.000 -0.012 0.000 0.884 181 D CB -0.107 40.688 40.800 -0.008 0.000 0.906 181 D HN 0.315 nan 8.370 nan 0.000 0.520 182 L N -0.759 120.461 121.223 -0.005 0.000 3.976 182 L HA 0.148 4.487 4.340 -0.002 0.000 0.253 182 L C -2.092 174.790 176.870 0.020 0.000 1.011 182 L CA -0.452 54.390 54.840 0.002 0.000 1.069 182 L CB 0.982 43.043 42.059 0.003 0.000 1.791 182 L HN -0.270 nan 8.230 nan 0.000 0.481 183 V N 5.921 125.852 119.914 0.028 0.000 2.385 183 V HA 0.373 4.492 4.120 -0.002 0.000 0.277 183 V C 0.123 176.283 176.094 0.109 0.000 1.012 183 V CA -0.432 61.911 62.300 0.072 0.000 0.832 183 V CB 1.490 33.335 31.823 0.037 0.000 1.028 183 V HN 0.771 nan 8.190 nan 0.000 0.436 184 L N 5.220 126.520 121.223 0.128 0.000 2.565 184 L HA 0.579 4.918 4.340 -0.002 0.000 0.275 184 L C 0.562 177.569 176.870 0.229 0.000 1.137 184 L CA 0.299 55.199 54.840 0.099 0.000 0.915 184 L CB 0.327 42.389 42.059 0.004 0.000 1.232 184 L HN 0.751 nan 8.230 nan 0.000 0.473 185 A N 4.877 127.805 122.820 0.180 0.000 2.346 185 A HA 0.642 4.961 4.320 -0.002 0.000 0.313 185 A C -0.511 177.163 177.584 0.152 0.000 1.140 185 A CA -0.710 51.446 52.037 0.199 0.000 0.826 185 A CB 1.304 20.435 19.000 0.219 0.000 1.332 185 A HN 0.803 nan 8.150 nan 0.000 0.457 186 E N -0.856 119.394 120.200 0.083 0.000 2.446 186 E HA 0.695 5.043 4.350 -0.002 0.000 0.251 186 E C 0.216 176.855 176.600 0.065 0.000 1.087 186 E CA -0.466 55.982 56.400 0.080 0.000 0.937 186 E CB 1.233 30.879 29.700 -0.090 0.000 1.254 186 E HN 1.090 nan 8.360 nan 0.000 0.479 187 G N -0.189 108.671 108.800 0.101 0.000 5.473 187 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.206 187 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.206 187 G C 0.386 175.359 174.900 0.122 0.000 0.904 187 G CA 0.126 45.281 45.100 0.092 0.000 0.697 187 G HN 0.425 nan 8.290 nan 0.000 0.279 188 T N 0.201 114.870 114.554 0.191 0.000 2.714 188 T HA -0.217 4.132 4.350 -0.002 0.000 0.268 188 T C 0.754 175.493 174.700 0.066 0.000 1.036 188 T CA 1.513 63.725 62.100 0.187 0.000 1.148 188 T CB -0.144 68.917 68.868 0.321 0.000 0.856 188 T HN 0.370 nan 8.240 nan 0.000 0.462 189 Y N 0.371 120.664 120.300 -0.011 0.000 2.553 189 Y HA 0.531 5.080 4.550 -0.002 0.000 0.369 189 Y C 1.198 177.073 175.900 -0.042 0.000 0.964 189 Y CA -1.259 56.812 58.100 -0.048 0.000 1.156 189 Y CB 0.582 38.989 38.460 -0.087 0.000 1.218 189 Y HN 0.108 nan 8.280 nan 0.000 0.630 190 G N -0.389 108.453 108.800 0.071 0.000 3.284 190 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.236 190 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.236 190 G C 0.579 175.497 174.900 0.031 0.000 1.158 190 G CA 0.215 45.347 45.100 0.053 0.000 0.774 190 G HN 0.475 nan 8.290 nan 0.000 0.545 191 D N -0.687 119.723 120.400 0.017 0.000 2.503 191 D HA 0.112 4.750 4.640 -0.002 0.000 0.218 191 D C 0.739 177.050 176.300 0.018 0.000 1.183 191 D CA -0.431 53.575 54.000 0.010 0.000 0.827 191 D CB 0.252 41.048 40.800 -0.007 0.000 1.034 191 D HN 0.523 nan 8.370 nan 0.000 0.510 192 R N -1.817 118.699 120.500 0.027 0.000 2.765 192 R HA 0.440 4.779 4.340 -0.002 0.000 0.277 192 R C -3.332 172.964 176.300 -0.006 0.000 1.028 192 R CA -1.231 54.884 56.100 0.025 0.000 0.860 192 R CB 0.536 30.859 30.300 0.038 0.000 1.270 192 R HN -0.215 nan 8.270 nan 0.000 0.484 193 P HA 0.366 nan 4.420 nan 0.000 0.346 193 P C -0.877 176.313 177.300 -0.183 0.000 1.306 193 P CA -0.133 62.934 63.100 -0.055 0.000 0.778 193 P CB 0.865 32.583 31.700 0.030 0.000 1.710 194 H N -1.585 117.528 119.070 0.072 0.000 2.894 194 H HA 0.366 4.921 4.556 -0.002 0.000 0.368 194 H C 0.045 175.431 175.328 0.096 0.000 1.181 194 H CA -0.637 55.453 56.048 0.070 0.000 1.146 194 H CB 1.668 31.426 29.762 -0.006 0.000 1.839 194 H HN 0.193 nan 8.280 nan 0.000 0.557 195 R N 2.144 122.817 120.500 0.287 0.000 2.272 195 R HA 0.185 4.524 4.340 -0.002 0.000 0.334 195 R C -2.379 174.047 176.300 0.211 0.000 1.117 195 R CA -1.615 54.616 56.100 0.219 0.000 0.966 195 R CB -0.254 30.182 30.300 0.226 0.000 1.049 195 R HN 0.243 nan 8.270 nan 0.000 0.477 196 P HA -0.259 nan 4.420 nan 0.000 0.258 196 P C 0.054 177.481 177.300 0.212 0.000 1.128 196 P CA 0.980 64.178 63.100 0.164 0.000 0.760 196 P CB 0.193 31.967 31.700 0.123 0.000 0.715 197 Y N 4.541 124.865 120.300 0.040 0.000 2.081 197 Y HA -0.384 4.165 4.550 -0.002 0.000 0.280 197 Y C 2.320 178.242 175.900 0.038 0.000 1.163 197 Y CA 1.082 59.189 58.100 0.012 0.000 1.135 197 Y CB 0.013 38.452 38.460 -0.034 0.000 0.970 197 Y HN 0.280 nan 8.280 nan 0.000 0.498 198 R N 0.678 121.207 120.500 0.048 0.000 2.292 198 R HA -0.306 4.033 4.340 -0.002 0.000 0.223 198 R C 2.095 178.366 176.300 -0.049 0.000 1.088 198 R CA 2.327 58.404 56.100 -0.038 0.000 0.849 198 R CB -1.602 28.712 30.300 0.024 0.000 0.852 198 R HN 0.702 nan 8.270 nan 0.000 0.424 199 E N 0.060 120.271 120.200 0.019 0.000 2.114 199 E HA -0.207 4.142 4.350 -0.002 0.000 0.199 199 E C 1.686 178.324 176.600 0.065 0.000 1.008 199 E CA 1.998 58.420 56.400 0.036 0.000 0.810 199 E CB -0.699 29.038 29.700 0.061 0.000 0.739 199 E HN 0.325 nan 8.360 nan 0.000 0.456 200 T N 0.864 115.482 114.554 0.107 0.000 2.778 200 T HA -0.130 4.219 4.350 -0.002 0.000 0.269 200 T C 1.991 176.838 174.700 0.245 0.000 1.050 200 T CA 1.474 63.706 62.100 0.221 0.000 1.137 200 T CB -0.231 68.838 68.868 0.335 0.000 0.860 200 T HN 0.108 nan 8.240 nan 0.000 0.468 201 V N 1.515 121.434 119.914 0.008 0.000 2.244 201 V HA -0.159 3.960 4.120 -0.002 0.000 0.244 201 V C 2.578 178.729 176.094 0.096 0.000 1.042 201 V CA 1.554 63.852 62.300 -0.004 0.000 1.006 201 V CB -0.580 31.096 31.823 -0.245 0.000 0.641 201 V HN 0.385 nan 8.190 nan 0.000 0.446 202 R N 0.200 120.699 120.500 -0.002 0.000 2.083 202 R HA -0.232 4.106 4.340 -0.002 0.000 0.237 202 R C 2.407 178.721 176.300 0.023 0.000 1.137 202 R CA 1.972 58.062 56.100 -0.018 0.000 0.951 202 R CB -0.506 29.773 30.300 -0.034 0.000 0.851 202 R HN 0.646 nan 8.270 nan 0.000 0.434 203 E N 0.419 120.654 120.200 0.059 0.000 2.097 203 E HA -0.244 4.104 4.350 -0.002 0.000 0.196 203 E C 1.726 178.349 176.600 0.037 0.000 1.000 203 E CA 1.337 57.763 56.400 0.043 0.000 0.804 203 E CB -0.131 29.618 29.700 0.083 0.000 0.740 203 E HN 0.323 nan 8.360 nan 0.000 0.454 204 F N 0.864 120.817 119.950 0.006 0.000 2.234 204 F HA -0.094 4.432 4.527 -0.002 0.000 0.299 204 F C 1.781 177.566 175.800 -0.025 0.000 1.087 204 F CA 0.966 58.958 58.000 -0.012 0.000 1.340 204 F CB 0.039 39.093 39.000 0.091 0.000 1.031 204 F HN -0.006 nan 8.300 nan 0.000 0.500 205 L N 0.191 121.416 121.223 0.003 0.000 2.005 205 L HA -0.198 4.140 4.340 -0.002 0.000 0.207 205 L C 2.381 179.142 176.870 -0.183 0.000 1.072 205 L CA 1.805 56.589 54.840 -0.092 0.000 0.744 205 L CB -0.941 41.102 42.059 -0.026 0.000 0.895 205 L HN 0.117 nan 8.230 nan 0.000 0.433 206 E N 0.615 120.730 120.200 -0.141 0.000 2.048 206 E HA -0.281 4.068 4.350 -0.002 0.000 0.202 206 E C 2.176 178.657 176.600 -0.197 0.000 1.021 206 E CA 1.744 58.060 56.400 -0.140 0.000 0.825 206 E CB -0.357 29.276 29.700 -0.112 0.000 0.756 206 E HN 0.448 nan 8.360 nan 0.000 0.454 207 I N 1.060 121.462 120.570 -0.280 0.000 2.315 207 I HA -0.305 3.864 4.170 -0.002 0.000 0.251 207 I C 2.313 178.250 176.117 -0.301 0.000 1.125 207 I CA 1.022 62.115 61.300 -0.345 0.000 1.392 207 I CB -0.338 37.365 38.000 -0.495 0.000 1.065 207 I HN 0.147 nan 8.210 nan 0.000 0.424 208 L N 0.049 121.056 121.223 -0.360 0.000 2.095 208 L HA -0.137 4.202 4.340 -0.002 0.000 0.204 208 L C 2.506 179.278 176.870 -0.163 0.000 1.080 208 L CA 1.238 55.904 54.840 -0.290 0.000 0.759 208 L CB -0.516 41.339 42.059 -0.340 0.000 0.914 208 L HN 0.241 nan 8.230 nan 0.000 0.439 209 E N 0.362 120.477 120.200 -0.142 0.000 2.001 209 E HA -0.234 4.115 4.350 -0.002 0.000 0.195 209 E C 2.024 178.578 176.600 -0.077 0.000 1.002 209 E CA 1.047 57.393 56.400 -0.091 0.000 0.819 209 E CB -0.085 29.569 29.700 -0.077 0.000 0.769 209 E HN 0.145 nan 8.360 nan 0.000 0.454 210 K N 0.234 120.584 120.400 -0.083 0.000 2.184 210 K HA -0.242 4.077 4.320 -0.002 0.000 0.210 210 K C 2.278 178.848 176.600 -0.050 0.000 1.048 210 K CA 2.341 58.590 56.287 -0.064 0.000 0.931 210 K CB -1.017 31.439 32.500 -0.073 0.000 0.718 210 K HN 0.435 nan 8.250 nan 0.000 0.465 211 T N -1.705 112.814 114.554 -0.058 0.000 2.837 211 T HA 0.055 4.404 4.350 -0.002 0.000 0.248 211 T C 1.942 176.621 174.700 -0.035 0.000 1.033 211 T CA 0.616 62.692 62.100 -0.040 0.000 1.150 211 T CB -0.576 68.267 68.868 -0.042 0.000 0.865 211 T HN 0.077 nan 8.240 nan 0.000 0.425 212 L N 1.597 122.795 121.223 -0.042 0.000 2.081 212 L HA -0.121 4.218 4.340 -0.002 0.000 0.212 212 L C 3.027 179.883 176.870 -0.024 0.000 1.080 212 L CA 1.446 56.269 54.840 -0.029 0.000 0.754 212 L CB -0.941 41.098 42.059 -0.034 0.000 0.893 212 L HN 0.328 nan 8.230 nan 0.000 0.433 213 S N -0.427 115.255 115.700 -0.030 0.000 2.440 213 S HA -0.204 4.264 4.470 -0.002 0.000 0.238 213 S C 1.280 175.869 174.600 -0.018 0.000 1.010 213 S CA 1.246 59.431 58.200 -0.024 0.000 0.972 213 S CB -0.310 62.873 63.200 -0.028 0.000 0.774 213 S HN 0.632 nan 8.310 nan 0.000 0.501 214 Q N -0.221 119.568 119.800 -0.018 0.000 2.263 214 Q HA 0.514 4.853 4.340 -0.002 0.000 0.337 214 Q C 0.688 176.682 176.000 -0.010 0.000 0.906 214 Q CA 0.019 55.815 55.803 -0.013 0.000 1.124 214 Q CB 0.027 28.757 28.738 -0.013 0.000 1.255 214 Q HN 0.218 nan 8.270 nan 0.000 0.435 215 G N 0.170 108.965 108.800 -0.008 0.000 2.225 215 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.272 215 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.272 215 G C 0.431 175.328 174.900 -0.005 0.000 0.996 215 G CA 0.276 45.374 45.100 -0.004 0.000 0.710 215 G HN 0.747 nan 8.290 nan 0.000 0.522 216 G N -1.088 107.706 108.800 -0.009 0.000 2.547 216 G HA2 0.618 4.577 3.960 -0.002 0.000 0.291 216 G HA3 0.618 4.577 3.960 -0.002 0.000 0.291 216 G C 0.134 175.027 174.900 -0.013 0.000 1.211 216 G CA -0.370 44.724 45.100 -0.011 0.000 0.950 216 G HN 0.475 nan 8.290 nan 0.000 0.504 217 K N -1.693 118.697 120.400 -0.016 0.000 2.303 217 K HA 0.684 5.003 4.320 -0.002 0.000 0.233 217 K C -1.226 175.356 176.600 -0.029 0.000 1.046 217 K CA -0.793 55.482 56.287 -0.020 0.000 0.895 217 K CB 2.365 34.850 32.500 -0.026 0.000 1.220 217 K HN 0.185 nan 8.250 nan 0.000 0.470 218 V N 2.331 122.227 119.914 -0.030 0.000 2.488 218 V HA 0.196 4.315 4.120 -0.002 0.000 0.293 218 V C -1.257 174.822 176.094 -0.025 0.000 1.027 218 V CA -0.900 61.377 62.300 -0.038 0.000 0.862 218 V CB 1.193 32.981 31.823 -0.059 0.000 1.008 218 V HN 0.462 nan 8.190 nan 0.000 0.428 219 L N 6.123 127.322 121.223 -0.040 0.000 2.319 219 L HA 0.511 4.850 4.340 -0.002 0.000 0.280 219 L C -0.111 176.747 176.870 -0.021 0.000 1.099 219 L CA 0.407 55.228 54.840 -0.033 0.000 0.828 219 L CB 0.567 42.588 42.059 -0.064 0.000 1.150 219 L HN 0.471 nan 8.230 nan 0.000 0.442 220 I N 5.722 126.310 120.570 0.029 0.000 2.531 220 I HA 0.282 4.451 4.170 -0.002 0.000 0.283 220 I C -2.470 173.690 176.117 0.072 0.000 1.083 220 I CA -1.491 59.849 61.300 0.067 0.000 1.071 220 I CB 2.488 40.566 38.000 0.129 0.000 1.210 220 I HN 0.413 nan 8.210 nan 0.000 0.450 221 P HA 0.282 nan 4.420 nan 0.000 0.293 221 P C -0.797 176.509 177.300 0.010 0.000 1.313 221 P CA -0.095 63.032 63.100 0.045 0.000 0.787 221 P CB 1.308 33.068 31.700 0.100 0.000 0.910 222 T N 0.100 114.628 114.554 -0.044 0.000 2.956 222 T HA 0.523 4.872 4.350 -0.002 0.000 0.312 222 T C -0.352 174.314 174.700 -0.057 0.000 1.151 222 T CA -0.684 61.409 62.100 -0.012 0.000 1.024 222 T CB 0.354 69.291 68.868 0.114 0.000 1.140 222 T HN -0.020 nan 8.240 nan 0.000 0.473 223 F N 1.663 121.670 119.950 0.095 0.000 2.495 223 F HA 0.482 5.008 4.527 -0.002 0.000 0.365 223 F C 1.625 177.465 175.800 0.068 0.000 1.090 223 F CA -0.881 57.167 58.000 0.081 0.000 1.235 223 F CB 0.424 39.476 39.000 0.087 0.000 1.119 223 F HN 0.877 nan 8.300 nan 0.000 0.562 224 A N 3.411 126.352 122.820 0.202 0.000 2.088 224 A HA 0.272 4.591 4.320 -0.002 0.000 0.218 224 A C 0.913 178.564 177.584 0.112 0.000 1.420 224 A CA 0.427 52.533 52.037 0.115 0.000 1.371 224 A CB -1.056 17.988 19.000 0.074 0.000 0.788 224 A HN 0.660 nan 8.150 nan 0.000 0.575 225 V N -1.769 118.244 119.914 0.166 0.000 3.669 225 V HA 0.135 4.254 4.120 -0.002 0.000 0.203 225 V C 2.081 178.249 176.094 0.124 0.000 1.149 225 V CA 0.583 62.967 62.300 0.139 0.000 1.346 225 V CB -0.127 31.804 31.823 0.180 0.000 1.510 225 V HN 0.473 nan 8.190 nan 0.000 0.506 226 E N 0.018 120.301 120.200 0.138 0.000 2.134 226 E HA 0.037 4.386 4.350 -0.002 0.000 0.194 226 E C 2.170 178.847 176.600 0.128 0.000 0.937 226 E CA 0.380 56.855 56.400 0.125 0.000 0.874 226 E CB -0.033 29.683 29.700 0.027 0.000 0.853 226 E HN 0.204 nan 8.360 nan 0.000 0.471 227 R N 1.683 122.285 120.500 0.170 0.000 2.133 227 R HA -0.193 4.146 4.340 -0.002 0.000 0.245 227 R C 2.038 178.459 176.300 0.203 0.000 1.137 227 R CA 2.246 58.480 56.100 0.223 0.000 0.947 227 R CB -1.112 29.397 30.300 0.348 0.000 0.865 227 R HN 0.178 nan 8.270 nan 0.000 0.437 228 A N 0.885 123.810 122.820 0.174 0.000 1.849 228 A HA -0.289 4.030 4.320 -0.002 0.000 0.216 228 A C 1.895 179.537 177.584 0.096 0.000 1.225 228 A CA 2.391 54.500 52.037 0.121 0.000 0.653 228 A CB -1.097 17.948 19.000 0.075 0.000 0.844 228 A HN 0.638 nan 8.150 nan 0.000 0.453 229 Q N -0.056 119.742 119.800 -0.003 0.000 2.368 229 Q HA -0.195 4.144 4.340 -0.002 0.000 0.210 229 Q C 1.485 177.572 176.000 0.146 0.000 0.982 229 Q CA 1.696 57.480 55.803 -0.031 0.000 0.884 229 Q CB -0.654 27.840 28.738 -0.407 0.000 0.933 229 Q HN 0.882 nan 8.270 nan 0.000 0.460 230 E N 0.186 120.484 120.200 0.164 0.000 2.347 230 E HA -0.090 4.258 4.350 -0.002 0.000 0.196 230 E C 1.468 178.250 176.600 0.303 0.000 1.008 230 E CA 0.148 56.699 56.400 0.251 0.000 0.852 230 E CB 0.223 30.016 29.700 0.154 0.000 0.783 230 E HN 0.253 nan 8.360 nan 0.000 0.505 231 I N 0.783 121.513 120.570 0.267 0.000 2.206 231 I HA -0.218 3.951 4.170 -0.002 0.000 0.239 231 I C 2.282 178.562 176.117 0.272 0.000 1.078 231 I CA 0.922 62.376 61.300 0.257 0.000 1.367 231 I CB -1.132 36.996 38.000 0.214 0.000 1.078 231 I HN 0.245 nan 8.210 nan 0.000 0.413 232 L N -0.325 121.055 121.223 0.260 0.000 2.357 232 L HA -0.286 4.053 4.340 -0.002 0.000 0.220 232 L C 2.540 179.592 176.870 0.302 0.000 1.123 232 L CA 1.364 56.357 54.840 0.255 0.000 0.782 232 L CB -0.829 41.371 42.059 0.234 0.000 0.910 232 L HN 0.269 nan 8.230 nan 0.000 0.442 233 Y N -0.172 120.265 120.300 0.229 0.000 2.231 233 Y HA -0.090 4.459 4.550 -0.002 0.000 0.294 233 Y C 2.301 178.265 175.900 0.107 0.000 1.120 233 Y CA 1.097 59.271 58.100 0.123 0.000 1.141 233 Y CB -0.027 38.533 38.460 0.167 0.000 1.022 233 Y HN -0.159 nan 8.280 nan 0.000 0.523 234 V N 0.906 120.933 119.914 0.188 0.000 2.913 234 V HA -0.263 3.856 4.120 -0.002 0.000 0.260 234 V C 2.060 178.230 176.094 0.126 0.000 1.098 234 V CA 1.595 63.974 62.300 0.132 0.000 1.121 234 V CB -0.694 31.244 31.823 0.191 0.000 0.714 234 V HN 0.415 nan 8.190 nan 0.000 0.487 235 L N -1.618 119.682 121.223 0.128 0.000 2.130 235 L HA -0.033 4.306 4.340 -0.002 0.000 0.200 235 L C 2.441 179.287 176.870 -0.039 0.000 1.075 235 L CA 1.424 56.321 54.840 0.096 0.000 0.768 235 L CB -0.790 41.357 42.059 0.146 0.000 0.933 235 L HN 0.296 nan 8.230 nan 0.000 0.451 236 Y N 1.812 122.013 120.300 -0.166 0.000 2.193 236 Y HA -0.349 4.199 4.550 -0.002 0.000 0.285 236 Y C 2.874 178.546 175.900 -0.379 0.000 1.166 236 Y CA 2.384 60.334 58.100 -0.250 0.000 1.181 236 Y CB -0.133 38.166 38.460 -0.267 0.000 0.976 236 Y HN 0.321 nan 8.280 nan 0.000 0.520 237 T N -3.533 110.837 114.554 -0.307 0.000 2.978 237 T HA -0.087 4.261 4.350 -0.002 0.000 0.262 237 T C 0.908 175.183 174.700 -0.709 0.000 1.063 237 T CA 1.264 63.053 62.100 -0.519 0.000 1.140 237 T CB -0.264 68.156 68.868 -0.746 0.000 0.886 237 T HN 0.437 nan 8.240 nan 0.000 0.470 238 H N 0.026 118.868 119.070 -0.379 0.000 2.492 238 H HA 0.491 5.046 4.556 -0.002 0.000 0.264 238 H C 1.654 176.637 175.328 -0.575 0.000 1.150 238 H CA -0.097 55.599 56.048 -0.588 0.000 0.962 238 H CB 0.339 29.967 29.762 -0.223 0.000 1.766 238 H HN 0.510 nan 8.280 nan 0.000 0.589 239 G N 0.156 108.674 108.800 -0.470 0.000 2.683 239 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.213 239 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.213 239 G C 1.367 176.132 174.900 -0.226 0.000 1.142 239 G CA 0.087 45.027 45.100 -0.267 0.000 0.793 239 G HN 0.466 nan 8.290 nan 0.000 0.534 240 H N 1.161 120.181 119.070 -0.082 0.000 2.421 240 H HA -0.039 4.516 4.556 -0.002 0.000 0.298 240 H C 1.897 177.200 175.328 -0.041 0.000 1.087 240 H CA 1.130 57.132 56.048 -0.077 0.000 1.330 240 H CB -0.292 29.419 29.762 -0.086 0.000 1.388 240 H HN 0.467 nan 8.280 nan 0.000 0.526 241 R N 0.991 121.633 120.500 0.236 0.000 2.893 241 R HA 0.369 4.708 4.340 -0.002 0.000 0.317 241 R C -0.958 175.361 176.300 0.032 0.000 1.239 241 R CA -0.171 56.034 56.100 0.175 0.000 1.128 241 R CB -0.156 30.288 30.300 0.240 0.000 1.377 241 R HN 0.235 nan 8.270 nan 0.000 0.583 242 L N 1.870 123.090 121.223 -0.006 0.000 2.438 242 L HA 0.505 4.844 4.340 -0.002 0.000 0.270 242 L C -2.219 174.635 176.870 -0.027 0.000 0.972 242 L CA -2.569 52.254 54.840 -0.029 0.000 0.831 242 L CB 2.568 44.599 42.059 -0.046 0.000 1.273 242 L HN 0.087 nan 8.230 nan 0.000 0.405 243 P HA 0.027 nan 4.420 nan 0.000 0.262 243 P C -0.583 176.702 177.300 -0.025 0.000 1.182 243 P CA -0.355 62.731 63.100 -0.024 0.000 0.761 243 P CB 0.425 32.110 31.700 -0.025 0.000 0.795 244 R N 1.973 122.460 120.500 -0.022 0.000 2.478 244 R HA 0.253 4.592 4.340 -0.002 0.000 0.281 244 R C 0.377 176.667 176.300 -0.018 0.000 0.939 244 R CA 0.751 56.837 56.100 -0.023 0.000 1.120 244 R CB -0.885 29.403 30.300 -0.019 0.000 0.885 244 R HN 0.725 nan 8.270 nan 0.000 0.415 245 A N 4.990 127.796 122.820 -0.022 0.000 2.540 245 A HA 0.289 4.608 4.320 -0.002 0.000 0.315 245 A C -2.598 174.965 177.584 -0.034 0.000 1.037 245 A CA -1.265 50.767 52.037 -0.008 0.000 0.940 245 A CB 0.978 19.978 19.000 0.000 0.000 1.262 245 A HN 0.474 nan 8.150 nan 0.000 0.377 246 P HA 0.444 nan 4.420 nan 0.000 0.269 246 P C -0.588 176.565 177.300 -0.244 0.000 1.215 246 P CA 0.133 63.097 63.100 -0.226 0.000 0.780 246 P CB 0.713 32.194 31.700 -0.367 0.000 0.898 247 I N 2.597 122.971 120.570 -0.326 0.000 2.437 247 I HA 0.200 4.369 4.170 -0.002 0.000 0.279 247 I C -0.399 175.583 176.117 -0.225 0.000 1.028 247 I CA -0.870 60.339 61.300 -0.152 0.000 1.142 247 I CB 0.505 38.480 38.000 -0.041 0.000 1.266 247 I HN 0.229 nan 8.210 nan 0.000 0.461 248 Y N 5.885 126.188 120.300 0.005 0.000 2.327 248 Y HA 0.326 4.875 4.550 -0.002 0.000 0.336 248 Y C 0.031 175.942 175.900 0.018 0.000 1.035 248 Y CA -0.895 57.211 58.100 0.010 0.000 1.165 248 Y CB 0.887 39.343 38.460 -0.007 0.000 1.181 248 Y HN 0.403 nan 8.280 nan 0.000 0.494 249 L N 4.364 125.672 121.223 0.143 0.000 2.282 249 L HA 0.280 4.619 4.340 -0.002 0.000 0.287 249 L C -0.526 176.414 176.870 0.117 0.000 1.075 249 L CA -0.226 54.678 54.840 0.107 0.000 0.839 249 L CB 0.161 42.261 42.059 0.068 0.000 1.219 249 L HN 0.585 nan 8.230 nan 0.000 0.434 250 D N 2.843 123.315 120.400 0.121 0.000 2.522 250 D HA 0.399 5.038 4.640 -0.002 0.000 0.218 250 D C -0.755 175.593 176.300 0.078 0.000 1.149 250 D CA 0.344 54.418 54.000 0.123 0.000 0.981 250 D CB 0.276 41.190 40.800 0.189 0.000 1.041 250 D HN 0.385 nan 8.370 nan 0.000 0.518 251 S N 3.356 119.089 115.700 0.055 0.000 2.288 251 S HA 0.172 4.641 4.470 -0.002 0.000 0.214 251 S C -2.360 172.251 174.600 0.018 0.000 0.720 251 S CA -0.840 57.377 58.200 0.029 0.000 0.934 251 S CB 0.614 63.832 63.200 0.031 0.000 1.349 251 S HN 0.109 nan 8.310 nan 0.000 0.382 252 P HA -0.107 nan 4.420 nan 0.000 0.222 252 P C 1.268 178.564 177.300 -0.007 0.000 1.142 252 P CA 0.879 63.972 63.100 -0.011 0.000 0.788 252 P CB 0.120 31.797 31.700 -0.039 0.000 0.767 253 M N -1.390 118.211 119.600 0.002 0.000 2.412 253 M HA 0.075 4.554 4.480 -0.002 0.000 0.263 253 M C 1.916 178.220 176.300 0.006 0.000 1.122 253 M CA 1.226 56.531 55.300 0.009 0.000 1.179 253 M CB -0.225 32.389 32.600 0.024 0.000 1.335 253 M HN -0.129 nan 8.290 nan 0.000 0.465 254 A N 0.406 123.232 122.820 0.009 0.000 2.084 254 A HA -0.070 4.249 4.320 -0.002 0.000 0.221 254 A C 2.088 179.648 177.584 -0.040 0.000 1.161 254 A CA 1.869 53.901 52.037 -0.009 0.000 0.653 254 A CB -1.500 17.506 19.000 0.010 0.000 0.802 254 A HN 0.678 nan 8.150 nan 0.000 0.457 255 G N -0.684 108.105 108.800 -0.017 0.000 2.424 255 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.214 255 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.214 255 G C 1.652 176.538 174.900 -0.022 0.000 1.202 255 G CA 0.617 45.707 45.100 -0.017 0.000 0.793 255 G HN 0.525 nan 8.290 nan 0.000 0.534 256 R N -0.191 120.303 120.500 -0.010 0.000 2.154 256 R HA -0.103 4.235 4.340 -0.002 0.000 0.248 256 R C 2.539 178.837 176.300 -0.003 0.000 1.155 256 R CA 1.200 57.300 56.100 0.000 0.000 0.979 256 R CB -0.473 29.829 30.300 0.005 0.000 0.869 256 R HN 0.322 nan 8.270 nan 0.000 0.452 257 V N 0.750 120.644 119.914 -0.035 0.000 2.283 257 V HA -0.203 3.916 4.120 -0.002 0.000 0.243 257 V C 2.112 178.093 176.094 -0.187 0.000 1.039 257 V CA 1.393 63.652 62.300 -0.068 0.000 1.016 257 V CB -0.395 31.360 31.823 -0.114 0.000 0.650 257 V HN 0.208 nan 8.190 nan 0.000 0.449 258 L N 0.358 121.415 121.223 -0.277 0.000 2.079 258 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 258 L C 2.357 179.201 176.870 -0.044 0.000 1.081 258 L CA 1.963 56.621 54.840 -0.303 0.000 0.752 258 L CB -0.614 41.339 42.059 -0.178 0.000 0.896 258 L HN 0.288 nan 8.230 nan 0.000 0.433 259 S N -0.989 114.712 115.700 0.001 0.000 2.595 259 S HA -0.053 4.415 4.470 -0.002 0.000 0.235 259 S C 1.512 176.169 174.600 0.096 0.000 0.974 259 S CA 0.862 59.097 58.200 0.057 0.000 0.942 259 S CB -0.177 63.047 63.200 0.039 0.000 0.766 259 S HN 0.368 nan 8.310 nan 0.000 0.536 260 L N -0.910 120.391 121.223 0.131 0.000 2.547 260 L HA 0.377 4.716 4.340 -0.002 0.000 0.218 260 L C 1.495 178.539 176.870 0.289 0.000 1.048 260 L CA 0.716 55.662 54.840 0.176 0.000 0.859 260 L CB -0.416 41.737 42.059 0.157 0.000 1.128 260 L HN 0.232 nan 8.230 nan 0.000 0.483 261 Y N 0.824 121.170 120.300 0.077 0.000 2.102 261 Y HA -0.282 4.267 4.550 -0.002 0.000 0.280 261 Y C -0.310 175.694 175.900 0.174 0.000 1.178 261 Y CA 1.454 59.654 58.100 0.166 0.000 1.146 261 Y CB -1.602 36.874 38.460 0.027 0.000 0.968 261 Y HN 0.262 nan 8.280 nan 0.000 0.504 262 P HA -0.210 nan 4.420 nan 0.000 0.217 262 P C 0.889 178.205 177.300 0.027 0.000 1.148 262 P CA 1.928 65.164 63.100 0.227 0.000 0.834 262 P CB -0.084 31.795 31.700 0.297 0.000 0.783 263 R N -1.461 119.085 120.500 0.076 0.000 2.119 263 R HA 0.039 4.377 4.340 -0.002 0.000 0.222 263 R C 0.986 177.290 176.300 0.007 0.000 1.088 263 R CA 0.798 56.917 56.100 0.032 0.000 0.984 263 R CB -0.560 29.768 30.300 0.047 0.000 0.884 263 R HN 0.182 nan 8.270 nan 0.000 0.447 264 L N 0.666 121.901 121.223 0.020 0.000 2.653 264 L HA 0.051 4.390 4.340 -0.002 0.000 0.231 264 L C 1.755 178.597 176.870 -0.046 0.000 1.153 264 L CA 0.438 55.285 54.840 0.012 0.000 0.933 264 L CB -0.083 41.853 42.059 -0.204 0.000 1.175 264 L HN -0.038 nan 8.230 nan 0.000 0.473 265 V N 1.596 121.453 119.914 -0.095 0.000 2.363 265 V HA -0.362 3.757 4.120 -0.002 0.000 0.254 265 V C 2.779 178.837 176.094 -0.059 0.000 1.074 265 V CA 2.562 64.757 62.300 -0.175 0.000 1.069 265 V CB -0.285 31.168 31.823 -0.617 0.000 0.659 265 V HN 0.781 nan 8.190 nan 0.000 0.455 266 R N -1.644 118.739 120.500 -0.195 0.000 2.189 266 R HA -0.144 4.195 4.340 -0.002 0.000 0.223 266 R C 1.828 177.905 176.300 -0.371 0.000 1.092 266 R CA 1.989 57.918 56.100 -0.285 0.000 0.989 266 R CB -0.750 29.307 30.300 -0.405 0.000 0.876 266 R HN 0.585 nan 8.270 nan 0.000 0.457 267 Y N 0.157 120.238 120.300 -0.365 0.000 2.529 267 Y HA 0.219 4.768 4.550 -0.002 0.000 0.290 267 Y C 0.213 175.736 175.900 -0.628 0.000 1.177 267 Y CA -0.142 57.656 58.100 -0.504 0.000 1.305 267 Y CB 0.041 38.090 38.460 -0.685 0.000 1.047 267 Y HN -0.098 nan 8.280 nan 0.000 0.522 268 F N -1.124 118.798 119.950 -0.047 0.000 2.452 268 F HA 0.383 4.909 4.527 -0.002 0.000 0.353 268 F C 0.920 176.681 175.800 -0.066 0.000 1.089 268 F CA -1.647 56.316 58.000 -0.063 0.000 1.080 268 F CB 0.078 39.064 39.000 -0.023 0.000 1.399 268 F HN -0.318 nan 8.300 nan 0.000 0.492 269 S N 0.200 116.001 115.700 0.169 0.000 2.585 269 S HA 0.095 4.564 4.470 -0.002 0.000 0.273 269 S C 0.834 175.453 174.600 0.033 0.000 1.339 269 S CA -0.679 57.548 58.200 0.045 0.000 1.028 269 S CB 0.848 64.051 63.200 0.004 0.000 0.906 269 S HN 0.558 nan 8.310 nan 0.000 0.528 270 E N 1.632 121.834 120.200 0.002 0.000 2.048 270 E HA -0.273 4.075 4.350 -0.002 0.000 0.202 270 E C 1.807 178.394 176.600 -0.023 0.000 1.021 270 E CA 1.901 58.300 56.400 -0.003 0.000 0.825 270 E CB -0.726 28.969 29.700 -0.009 0.000 0.756 270 E HN 0.969 nan 8.360 nan 0.000 0.454 271 E N 0.843 121.008 120.200 -0.058 0.000 2.045 271 E HA -0.216 4.133 4.350 -0.002 0.000 0.212 271 E C 2.174 178.618 176.600 -0.260 0.000 1.039 271 E CA 2.201 58.508 56.400 -0.156 0.000 0.860 271 E CB -0.049 29.574 29.700 -0.128 0.000 0.776 271 E HN 0.058 nan 8.360 nan 0.000 0.467 272 V N 1.105 120.911 119.914 -0.179 0.000 2.527 272 V HA -0.297 3.822 4.120 -0.002 0.000 0.255 272 V C 2.376 178.544 176.094 0.123 0.000 1.081 272 V CA 2.229 64.448 62.300 -0.134 0.000 1.092 272 V CB -0.655 31.089 31.823 -0.131 0.000 0.673 272 V HN 0.359 nan 8.190 nan 0.000 0.470 273 Q N -0.477 119.390 119.800 0.112 0.000 2.163 273 Q HA 0.030 4.368 4.340 -0.002 0.000 0.198 273 Q C 2.521 178.617 176.000 0.159 0.000 0.954 273 Q CA 1.198 57.109 55.803 0.179 0.000 0.851 273 Q CB -0.308 28.485 28.738 0.091 0.000 0.928 273 Q HN 0.650 nan 8.270 nan 0.000 0.459 274 A N 1.020 123.876 122.820 0.059 0.000 1.948 274 A HA -0.250 4.068 4.320 -0.002 0.000 0.220 274 A C 1.591 179.273 177.584 0.163 0.000 1.177 274 A CA 1.635 53.714 52.037 0.071 0.000 0.636 274 A CB -0.870 18.138 19.000 0.014 0.000 0.815 274 A HN 0.433 nan 8.150 nan 0.000 0.449 275 H N -2.739 116.357 119.070 0.044 0.000 2.326 275 H HA -0.089 4.466 4.556 -0.002 0.000 0.301 275 H C 1.900 177.188 175.328 -0.067 0.000 1.081 275 H CA 1.322 57.339 56.048 -0.052 0.000 1.334 275 H CB -0.189 29.471 29.762 -0.170 0.000 1.385 275 H HN 0.537 nan 8.280 nan 0.000 0.504 276 F N 0.372 120.376 119.950 0.090 0.000 2.202 276 F HA -0.185 4.341 4.527 -0.002 0.000 0.301 276 F C 2.279 178.110 175.800 0.052 0.000 1.082 276 F CA 0.616 58.647 58.000 0.052 0.000 1.313 276 F CB -0.153 38.883 39.000 0.061 0.000 1.024 276 F HN 0.117 nan 8.300 nan 0.000 0.495 277 L N -0.080 121.283 121.223 0.234 0.000 2.275 277 L HA -0.124 4.215 4.340 -0.002 0.000 0.215 277 L C 1.922 178.852 176.870 0.101 0.000 1.119 277 L CA 1.511 56.438 54.840 0.145 0.000 0.790 277 L CB -0.625 41.501 42.059 0.111 0.000 0.919 277 L HN 0.041 nan 8.230 nan 0.000 0.443 278 Q N -0.121 119.732 119.800 0.088 0.000 2.444 278 Q HA 0.237 4.576 4.340 -0.002 0.000 0.206 278 Q C 1.616 177.636 176.000 0.033 0.000 0.948 278 Q CA 0.695 56.528 55.803 0.049 0.000 0.946 278 Q CB -0.199 28.559 28.738 0.034 0.000 1.027 278 Q HN 0.561 nan 8.270 nan 0.000 0.513 279 G N 1.042 109.872 108.800 0.051 0.000 2.179 279 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.260 279 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.260 279 G C -0.037 174.862 174.900 -0.002 0.000 0.977 279 G CA 0.141 45.268 45.100 0.045 0.000 0.641 279 G HN 0.335 nan 8.290 nan 0.000 0.533 280 K N 0.479 120.840 120.400 -0.064 0.000 2.183 280 K HA 0.405 4.724 4.320 -0.002 0.000 0.274 280 K C -0.470 175.859 176.600 -0.453 0.000 1.009 280 K CA -0.827 55.368 56.287 -0.155 0.000 0.888 280 K CB 1.069 33.503 32.500 -0.111 0.000 1.078 280 K HN 0.081 nan 8.250 nan 0.000 0.459 281 N N 4.504 122.920 118.700 -0.474 0.000 2.767 281 N HA 0.092 4.831 4.740 -0.002 0.000 0.238 281 N C -1.959 172.949 175.510 -1.003 0.000 1.083 281 N CA -2.255 50.330 53.050 -0.775 0.000 0.964 281 N CB 0.719 39.052 38.487 -0.257 0.000 1.252 281 N HN 0.337 nan 8.380 nan 0.000 0.512 282 P HA -0.035 nan 4.420 nan 0.000 0.261 282 P C -0.380 176.152 177.300 -1.280 0.000 1.297 282 P CA 0.425 62.390 63.100 -1.892 0.000 0.757 282 P CB -0.411 30.729 31.700 -0.932 0.000 1.149 283 F N -0.158 119.511 119.950 -0.468 0.000 2.764 283 F HA 0.341 4.867 4.527 -0.002 0.000 0.310 283 F C 1.161 176.937 175.800 -0.041 0.000 1.124 283 F CA -0.334 57.594 58.000 -0.119 0.000 1.252 283 F CB 0.521 39.508 39.000 -0.023 0.000 1.010 283 F HN -0.209 nan 8.300 nan 0.000 0.518 284 R N 1.174 121.745 120.500 0.117 0.000 2.627 284 R HA 0.195 4.534 4.340 -0.002 0.000 0.251 284 R C -2.749 173.712 176.300 0.267 0.000 1.524 284 R CA -1.340 54.860 56.100 0.167 0.000 1.606 284 R CB 0.645 31.013 30.300 0.113 0.000 1.396 284 R HN -0.106 nan 8.270 nan 0.000 0.724 285 P HA -0.095 nan 4.420 nan 0.000 0.266 285 P C 0.043 177.342 177.300 -0.000 0.000 1.186 285 P CA 0.201 63.389 63.100 0.146 0.000 0.767 285 P CB 0.689 32.446 31.700 0.096 0.000 0.820 286 A N 2.254 125.006 122.820 -0.113 0.000 2.584 286 A HA 0.328 4.647 4.320 -0.002 0.000 0.239 286 A C 1.598 179.133 177.584 -0.082 0.000 1.043 286 A CA 0.958 52.935 52.037 -0.100 0.000 0.756 286 A CB -1.503 17.417 19.000 -0.134 0.000 0.963 286 A HN 0.970 nan 8.150 nan 0.000 0.511 287 G N 0.864 109.615 108.800 -0.082 0.000 2.213 287 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.236 287 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.236 287 G C 0.272 175.076 174.900 -0.160 0.000 0.991 287 G CA 0.246 45.275 45.100 -0.118 0.000 0.629 287 G HN 1.712 nan 8.290 nan 0.000 0.517 288 L N 1.160 122.325 121.223 -0.097 0.000 2.516 288 L HA 0.576 4.915 4.340 -0.002 0.000 0.288 288 L C 0.178 176.981 176.870 -0.111 0.000 1.246 288 L CA 1.063 55.852 54.840 -0.085 0.000 0.844 288 L CB 0.915 42.973 42.059 -0.001 0.000 1.106 288 L HN 0.518 nan 8.230 nan 0.000 0.509 289 E N 2.841 122.976 120.200 -0.108 0.000 2.415 289 E HA 0.334 4.683 4.350 -0.002 0.000 0.302 289 E C -1.924 174.695 176.600 0.033 0.000 0.907 289 E CA -0.510 55.855 56.400 -0.059 0.000 0.798 289 E CB 1.055 30.668 29.700 -0.146 0.000 1.315 289 E HN 0.333 nan 8.360 nan 0.000 0.396 290 V N 4.738 124.685 119.914 0.055 0.000 2.408 290 V HA 0.349 4.468 4.120 -0.002 0.000 0.267 290 V C -0.091 176.064 176.094 0.101 0.000 1.047 290 V CA -0.658 61.686 62.300 0.075 0.000 0.937 290 V CB 1.285 33.139 31.823 0.051 0.000 0.999 290 V HN 0.606 nan 8.190 nan 0.000 0.472 291 V N 5.592 125.582 119.914 0.127 0.000 2.383 291 V HA 0.313 4.432 4.120 -0.002 0.000 0.275 291 V C 0.783 176.936 176.094 0.097 0.000 1.036 291 V CA -0.336 62.046 62.300 0.136 0.000 0.889 291 V CB 1.245 33.164 31.823 0.160 0.000 0.985 291 V HN 0.854 nan 8.190 nan 0.000 0.459 292 E N 2.677 122.937 120.200 0.100 0.000 2.110 292 E HA 0.071 4.420 4.350 -0.002 0.000 0.220 292 E C 0.282 176.878 176.600 -0.007 0.000 0.893 292 E CA 0.432 56.836 56.400 0.008 0.000 1.027 292 E CB -0.215 29.455 29.700 -0.049 0.000 1.017 292 E HN 0.800 nan 8.360 nan 0.000 0.522 293 H N 0.521 119.614 119.070 0.038 0.000 3.073 293 H HA -0.030 4.525 4.556 -0.002 0.000 0.340 293 H C 1.446 176.797 175.328 0.039 0.000 1.054 293 H CA 0.933 57.001 56.048 0.034 0.000 1.372 293 H CB 0.127 29.907 29.762 0.031 0.000 1.314 293 H HN 0.138 nan 8.280 nan 0.000 0.603 294 T N 2.009 116.647 114.554 0.140 0.000 2.737 294 T HA -0.213 4.136 4.350 -0.002 0.000 0.269 294 T C 1.619 176.383 174.700 0.107 0.000 1.040 294 T CA 1.659 63.818 62.100 0.098 0.000 1.142 294 T CB -0.150 68.767 68.868 0.082 0.000 0.861 294 T HN 0.593 nan 8.240 nan 0.000 0.456 295 E N 1.562 121.830 120.200 0.114 0.000 2.196 295 E HA -0.248 4.101 4.350 -0.002 0.000 0.222 295 E C 2.250 178.891 176.600 0.068 0.000 1.072 295 E CA 1.855 58.301 56.400 0.077 0.000 0.902 295 E CB -0.712 29.020 29.700 0.053 0.000 0.780 295 E HN 0.605 nan 8.360 nan 0.000 0.467 296 A N -0.365 122.504 122.820 0.082 0.000 2.119 296 A HA -0.011 4.308 4.320 -0.002 0.000 0.216 296 A C 2.170 179.790 177.584 0.059 0.000 1.152 296 A CA 1.292 53.366 52.037 0.063 0.000 0.708 296 A CB -0.286 18.762 19.000 0.080 0.000 0.805 296 A HN 0.210 nan 8.150 nan 0.000 0.460 297 S N -0.389 115.372 115.700 0.102 0.000 2.395 297 S HA -0.090 4.379 4.470 -0.002 0.000 0.225 297 S C 1.954 176.679 174.600 0.209 0.000 1.027 297 S CA 1.119 59.420 58.200 0.169 0.000 0.965 297 S CB -0.192 63.103 63.200 0.158 0.000 0.812 297 S HN 0.442 nan 8.310 nan 0.000 0.482 298 K N 1.483 121.963 120.400 0.133 0.000 2.211 298 K HA 0.134 4.453 4.320 -0.002 0.000 0.203 298 K C 2.073 178.729 176.600 0.093 0.000 1.050 298 K CA 1.037 57.401 56.287 0.128 0.000 0.945 298 K CB -0.730 31.824 32.500 0.090 0.000 0.732 298 K HN 0.451 nan 8.250 nan 0.000 0.451 299 A N 0.917 123.770 122.820 0.055 0.000 2.119 299 A HA -0.014 4.305 4.320 -0.002 0.000 0.217 299 A C 2.150 179.722 177.584 -0.020 0.000 1.153 299 A CA 0.658 52.701 52.037 0.009 0.000 0.692 299 A CB -0.384 18.613 19.000 -0.005 0.000 0.799 299 A HN 0.151 nan 8.150 nan 0.000 0.458 300 L N -0.263 120.952 121.223 -0.015 0.000 2.109 300 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 300 L C 2.118 178.982 176.870 -0.010 0.000 1.086 300 L CA 0.823 55.594 54.840 -0.115 0.000 0.760 300 L CB -0.548 41.372 42.059 -0.233 0.000 0.910 300 L HN 0.392 nan 8.230 nan 0.000 0.437 301 N N 0.807 119.588 118.700 0.135 0.000 2.120 301 N HA -0.179 4.559 4.740 -0.002 0.000 0.188 301 N C 1.864 177.414 175.510 0.068 0.000 1.024 301 N CA 1.379 54.537 53.050 0.179 0.000 0.852 301 N CB -0.256 38.432 38.487 0.335 0.000 1.003 301 N HN 0.514 nan 8.380 nan 0.000 0.424 302 R N 1.067 121.578 120.500 0.019 0.000 2.119 302 R HA 0.238 4.577 4.340 -0.002 0.000 0.222 302 R C 0.803 177.094 176.300 -0.016 0.000 1.088 302 R CA 0.368 56.459 56.100 -0.016 0.000 0.984 302 R CB -0.257 30.024 30.300 -0.032 0.000 0.884 302 R HN -0.030 nan 8.270 nan 0.000 0.447 303 A N 4.175 126.981 122.820 -0.024 0.000 2.440 303 A HA 0.307 4.626 4.320 -0.002 0.000 0.251 303 A C -2.065 175.505 177.584 -0.023 0.000 1.089 303 A CA -1.506 50.513 52.037 -0.030 0.000 0.779 303 A CB -0.000 18.965 19.000 -0.058 0.000 1.022 303 A HN 0.256 nan 8.150 nan 0.000 0.492 304 P HA 0.215 nan 4.420 nan 0.000 0.275 304 P C 0.597 177.895 177.300 -0.002 0.000 1.228 304 P CA 0.191 63.287 63.100 -0.005 0.000 0.786 304 P CB 0.921 32.619 31.700 -0.002 0.000 0.927 305 G N 3.380 112.180 108.800 -0.001 0.000 2.583 305 G HA2 0.269 4.228 3.960 -0.002 0.000 0.275 305 G HA3 0.269 4.228 3.960 -0.002 0.000 0.275 305 G C -2.212 172.697 174.900 0.014 0.000 1.342 305 G CA -0.902 44.202 45.100 0.006 0.000 1.030 305 G HN 0.437 nan 8.290 nan 0.000 0.520 306 P HA 0.384 nan 4.420 nan 0.000 0.276 306 P C -0.516 176.815 177.300 0.052 0.000 1.252 306 P CA -0.059 63.052 63.100 0.019 0.000 0.802 306 P CB 1.175 32.879 31.700 0.007 0.000 1.035 307 M N -1.452 118.181 119.600 0.055 0.000 2.497 307 M HA 0.189 4.668 4.480 -0.002 0.000 0.189 307 M C -1.935 174.416 176.300 0.086 0.000 0.906 307 M CA -0.708 54.667 55.300 0.125 0.000 0.749 307 M CB -0.126 32.604 32.600 0.217 0.000 2.521 307 M HN -0.180 nan 8.290 nan 0.000 0.410 308 V N 3.455 123.416 119.914 0.079 0.000 2.572 308 V HA 0.500 4.619 4.120 -0.002 0.000 0.291 308 V C 0.162 176.311 176.094 0.092 0.000 1.039 308 V CA -0.332 62.004 62.300 0.060 0.000 1.055 308 V CB 1.227 33.084 31.823 0.058 0.000 0.969 308 V HN 0.664 nan 8.190 nan 0.000 0.482 309 V N 6.439 126.382 119.914 0.048 0.000 2.555 309 V HA 0.536 4.655 4.120 -0.002 0.000 0.302 309 V C -0.261 175.869 176.094 0.061 0.000 1.038 309 V CA -0.647 61.668 62.300 0.025 0.000 0.887 309 V CB 1.767 33.519 31.823 -0.118 0.000 0.991 309 V HN 0.616 nan 8.190 nan 0.000 0.434 310 L N 4.163 125.435 121.223 0.082 0.000 2.372 310 L HA 0.928 5.266 4.340 -0.002 0.000 0.274 310 L C -0.080 176.844 176.870 0.091 0.000 0.988 310 L CA -0.285 54.611 54.840 0.093 0.000 0.833 310 L CB 1.688 43.809 42.059 0.103 0.000 1.236 310 L HN 0.892 nan 8.230 nan 0.000 0.410 311 A N 2.382 125.251 122.820 0.081 0.000 2.601 311 A HA 0.904 5.223 4.320 -0.002 0.000 0.291 311 A C -0.818 176.775 177.584 0.016 0.000 1.075 311 A CA -0.115 51.964 52.037 0.068 0.000 0.671 311 A CB 1.696 20.775 19.000 0.131 0.000 1.277 311 A HN 0.687 nan 8.150 nan 0.000 0.417 312 G N -0.362 108.428 108.800 -0.018 0.000 3.042 312 G HA2 0.695 4.654 3.960 -0.002 0.000 0.278 312 G HA3 0.695 4.654 3.960 -0.002 0.000 0.278 312 G C 0.303 175.157 174.900 -0.076 0.000 1.371 312 G CA 0.270 45.328 45.100 -0.069 0.000 1.009 312 G HN 1.896 nan 8.290 nan 0.000 0.523 313 S N -1.520 114.128 115.700 -0.086 0.000 2.598 313 S HA 0.361 4.830 4.470 -0.002 0.000 0.256 313 S C 1.514 175.956 174.600 -0.265 0.000 1.350 313 S CA 0.556 58.668 58.200 -0.147 0.000 0.984 313 S CB 0.972 64.115 63.200 -0.094 0.000 0.930 313 S HN 1.349 nan 8.310 nan 0.000 0.577 314 G N -0.724 107.703 108.800 -0.620 0.000 2.939 314 G HA2 0.177 4.136 3.960 -0.002 0.000 0.210 314 G HA3 0.177 4.136 3.960 -0.002 0.000 0.210 314 G C 0.897 175.552 174.900 -0.408 0.000 1.160 314 G CA -0.165 44.505 45.100 -0.716 0.000 0.770 314 G HN 0.649 nan 8.290 nan 0.000 0.543 315 M N -0.201 119.234 119.600 -0.274 0.000 2.313 315 M HA 0.390 4.869 4.480 -0.002 0.000 0.273 315 M C 0.878 177.150 176.300 -0.047 0.000 1.049 315 M CA 0.018 55.267 55.300 -0.085 0.000 1.004 315 M CB 0.548 33.170 32.600 0.037 0.000 1.461 315 M HN 0.080 nan 8.290 nan 0.000 0.514 316 L N -0.992 120.204 121.223 -0.045 0.000 5.081 316 L HA -0.237 4.102 4.340 -0.002 0.000 0.423 316 L C 0.785 177.652 176.870 -0.005 0.000 1.019 316 L CA 0.367 55.203 54.840 -0.007 0.000 1.223 316 L CB -1.752 40.324 42.059 0.027 0.000 1.940 316 L HN 0.425 nan 8.230 nan 0.000 0.675 317 A N 1.326 124.145 122.820 -0.002 0.000 3.052 317 A HA 0.500 4.819 4.320 -0.002 0.000 0.266 317 A C 1.287 178.879 177.584 0.013 0.000 1.855 317 A CA 1.319 53.367 52.037 0.018 0.000 1.473 317 A CB -0.995 18.030 19.000 0.041 0.000 1.038 317 A HN 1.263 nan 8.150 nan 0.000 0.619 318 G N -0.194 108.608 108.800 0.004 0.000 2.545 318 G HA2 0.469 4.428 3.960 -0.002 0.000 0.216 318 G HA3 0.469 4.428 3.960 -0.002 0.000 0.216 318 G C 0.936 175.815 174.900 -0.034 0.000 1.314 318 G CA 0.109 45.208 45.100 -0.002 0.000 0.906 318 G HN 2.777 nan 8.290 nan 0.000 0.563 319 G N -1.469 107.300 108.800 -0.052 0.000 2.760 319 G HA2 0.156 4.115 3.960 -0.002 0.000 0.246 319 G HA3 0.156 4.115 3.960 -0.002 0.000 0.246 319 G C 0.103 174.878 174.900 -0.208 0.000 1.359 319 G CA 0.660 45.702 45.100 -0.096 0.000 0.861 319 G HN 1.496 nan 8.290 nan 0.000 0.541 320 R N -0.639 119.712 120.500 -0.248 0.000 2.831 320 R HA 0.386 4.725 4.340 -0.002 0.000 0.337 320 R C 1.473 177.588 176.300 -0.308 0.000 1.200 320 R CA -0.071 55.754 56.100 -0.459 0.000 1.088 320 R CB 0.099 30.171 30.300 -0.380 0.000 1.397 320 R HN 0.422 nan 8.270 nan 0.000 0.581 321 I N -0.662 119.805 120.570 -0.172 0.000 3.708 321 I HA 0.032 4.201 4.170 -0.002 0.000 0.302 321 I C 1.199 177.293 176.117 -0.038 0.000 1.255 321 I CA 0.847 62.120 61.300 -0.043 0.000 1.362 321 I CB 0.424 38.417 38.000 -0.011 0.000 1.100 321 I HN 0.176 nan 8.210 nan 0.000 0.434 322 L N -0.002 121.183 121.223 -0.064 0.000 2.027 322 L HA -0.175 4.164 4.340 -0.002 0.000 0.206 322 L C 2.468 179.344 176.870 0.009 0.000 1.074 322 L CA 1.636 56.480 54.840 0.007 0.000 0.745 322 L CB -1.277 40.822 42.059 0.065 0.000 0.898 322 L HN 0.323 nan 8.230 nan 0.000 0.433 323 H N -1.115 117.799 119.070 -0.259 0.000 2.321 323 H HA -0.136 4.419 4.556 -0.002 0.000 0.300 323 H C 1.824 176.940 175.328 -0.353 0.000 1.087 323 H CA 1.099 56.903 56.048 -0.408 0.000 1.319 323 H CB -0.039 29.492 29.762 -0.384 0.000 1.379 323 H HN 0.398 nan 8.280 nan 0.000 0.501 324 H N -0.256 118.820 119.070 0.010 0.000 2.556 324 H HA 0.014 4.569 4.556 -0.002 0.000 0.268 324 H C 1.400 176.705 175.328 -0.038 0.000 0.996 324 H CA 0.408 56.450 56.048 -0.010 0.000 1.157 324 H CB 0.362 30.121 29.762 -0.005 0.000 1.355 324 H HN 0.248 nan 8.280 nan 0.000 0.597 325 L N -0.542 120.696 121.223 0.024 0.000 2.672 325 L HA 0.129 4.468 4.340 -0.002 0.000 0.236 325 L C 2.154 178.994 176.870 -0.050 0.000 1.092 325 L CA 0.484 55.319 54.840 -0.008 0.000 0.887 325 L CB 0.355 42.413 42.059 -0.001 0.000 1.168 325 L HN -0.036 nan 8.230 nan 0.000 0.502 326 K N -0.814 119.502 120.400 -0.139 0.000 2.057 326 K HA -0.012 4.307 4.320 -0.002 0.000 0.209 326 K C 0.801 177.332 176.600 -0.115 0.000 1.028 326 K CA 0.455 56.620 56.287 -0.203 0.000 0.950 326 K CB 0.003 32.236 32.500 -0.446 0.000 0.784 326 K HN 0.231 nan 8.250 nan 0.000 0.448 327 H N -0.470 118.613 119.070 0.021 0.000 3.068 327 H HA 0.148 4.703 4.556 -0.002 0.000 0.297 327 H C 0.737 176.082 175.328 0.029 0.000 1.135 327 H CA 0.842 56.900 56.048 0.018 0.000 1.207 327 H CB 0.081 29.855 29.762 0.019 0.000 1.307 327 H HN 0.597 nan 8.280 nan 0.000 0.624 328 G N -0.447 108.398 108.800 0.076 0.000 2.509 328 G HA2 -0.092 3.866 3.960 -0.002 0.000 0.175 328 G HA3 -0.092 3.866 3.960 -0.002 0.000 0.175 328 G C 1.154 176.060 174.900 0.010 0.000 1.539 328 G CA -0.303 44.825 45.100 0.047 0.000 0.665 328 G HN 0.241 nan 8.290 nan 0.000 1.105 329 L N 2.873 124.094 121.223 -0.004 0.000 2.261 329 L HA -0.013 4.326 4.340 -0.002 0.000 0.216 329 L C 3.002 179.863 176.870 -0.014 0.000 1.114 329 L CA 2.117 56.944 54.840 -0.022 0.000 0.777 329 L CB -0.343 41.702 42.059 -0.023 0.000 0.910 329 L HN 0.430 nan 8.230 nan 0.000 0.440 330 S N -1.336 114.365 115.700 0.003 0.000 2.406 330 S HA -0.126 4.343 4.470 -0.002 0.000 0.211 330 S C 0.464 175.064 174.600 -0.000 0.000 1.045 330 S CA 0.271 58.474 58.200 0.006 0.000 1.058 330 S CB -0.918 62.294 63.200 0.020 0.000 1.044 330 S HN 0.328 nan 8.310 nan 0.000 0.413 331 D N 4.261 124.664 120.400 0.005 0.000 2.793 331 D HA 0.051 4.690 4.640 -0.002 0.000 0.230 331 D C -1.462 174.834 176.300 -0.008 0.000 1.139 331 D CA -0.737 53.263 54.000 0.001 0.000 0.838 331 D CB 0.251 41.053 40.800 0.004 0.000 1.149 331 D HN 0.321 nan 8.370 nan 0.000 0.526 332 P HA -0.110 nan 4.420 nan 0.000 0.230 332 P C 0.987 178.281 177.300 -0.010 0.000 1.158 332 P CA 0.765 63.858 63.100 -0.011 0.000 0.769 332 P CB 0.492 32.188 31.700 -0.007 0.000 0.807 333 R N -0.730 119.765 120.500 -0.008 0.000 2.075 333 R HA 0.053 4.392 4.340 -0.002 0.000 0.226 333 R C 1.112 177.406 176.300 -0.010 0.000 1.114 333 R CA 0.244 56.339 56.100 -0.008 0.000 0.972 333 R CB -0.432 29.864 30.300 -0.007 0.000 0.869 333 R HN 0.253 nan 8.270 nan 0.000 0.437 334 N N 0.936 119.628 118.700 -0.014 0.000 2.305 334 N HA 0.044 4.783 4.740 -0.002 0.000 0.232 334 N C -0.499 174.995 175.510 -0.027 0.000 1.274 334 N CA 0.621 53.659 53.050 -0.020 0.000 0.870 334 N CB 0.640 39.115 38.487 -0.020 0.000 1.105 334 N HN 0.177 nan 8.380 nan 0.000 0.436 335 A N 0.912 123.713 122.820 -0.031 0.000 2.384 335 A HA 0.687 5.006 4.320 -0.002 0.000 0.312 335 A C -0.842 176.685 177.584 -0.095 0.000 1.113 335 A CA -0.679 51.342 52.037 -0.027 0.000 0.779 335 A CB 1.237 20.263 19.000 0.044 0.000 1.307 335 A HN 0.607 nan 8.150 nan 0.000 0.436 336 L N 2.414 123.521 121.223 -0.193 0.000 2.377 336 L HA 0.595 4.933 4.340 -0.002 0.000 0.270 336 L C -1.653 175.008 176.870 -0.348 0.000 0.991 336 L CA -0.616 54.036 54.840 -0.312 0.000 0.851 336 L CB 1.439 43.239 42.059 -0.430 0.000 1.218 336 L HN 0.455 nan 8.230 nan 0.000 0.420 337 V N 4.999 124.786 119.914 -0.213 0.000 2.347 337 V HA 0.370 4.489 4.120 -0.002 0.000 0.280 337 V C -0.422 175.620 176.094 -0.087 0.000 1.021 337 V CA -0.356 61.897 62.300 -0.078 0.000 0.847 337 V CB 1.252 33.129 31.823 0.090 0.000 0.990 337 V HN 0.432 nan 8.190 nan 0.000 0.444 338 F N 4.697 124.682 119.950 0.058 0.000 2.404 338 F HA 0.348 4.874 4.527 -0.002 0.000 0.358 338 F C 1.052 176.870 175.800 0.030 0.000 1.120 338 F CA -0.704 57.321 58.000 0.042 0.000 1.144 338 F CB 1.596 40.623 39.000 0.044 0.000 1.133 338 F HN 0.402 nan 8.300 nan 0.000 0.495 339 V N 0.750 120.802 119.914 0.229 0.000 3.307 339 V HA 0.492 4.611 4.120 -0.002 0.000 0.253 339 V C 0.822 177.085 176.094 0.280 0.000 1.149 339 V CA 0.679 63.051 62.300 0.121 0.000 1.112 339 V CB -0.294 31.561 31.823 0.054 0.000 0.777 339 V HN 0.629 nan 8.190 nan 0.000 0.464 340 G N -1.353 107.627 108.800 0.299 0.000 2.569 340 G HA2 0.502 4.461 3.960 -0.002 0.000 0.300 340 G HA3 0.502 4.461 3.960 -0.002 0.000 0.300 340 G C -1.476 173.608 174.900 0.306 0.000 1.269 340 G CA -0.992 44.323 45.100 0.358 0.000 0.959 340 G HN 0.240 nan 8.290 nan 0.000 0.478 341 Y N 0.803 121.259 120.300 0.260 0.000 2.683 341 Y HA 0.284 4.832 4.550 -0.002 0.000 0.340 341 Y C 0.165 176.113 175.900 0.080 0.000 1.245 341 Y CA 0.385 58.597 58.100 0.188 0.000 1.485 341 Y CB 0.737 39.357 38.460 0.267 0.000 1.328 341 Y HN 0.274 nan 8.280 nan 0.000 0.603 342 Q N 7.239 126.604 119.800 -0.725 0.000 2.353 342 Q HA 0.331 4.670 4.340 -0.002 0.000 0.268 342 Q C -2.624 172.957 176.000 -0.700 0.000 1.045 342 Q CA -2.304 53.173 55.803 -0.544 0.000 0.811 342 Q CB 1.737 30.140 28.738 -0.559 0.000 1.305 342 Q HN 0.535 nan 8.270 nan 0.000 0.447 343 P HA -0.028 nan 4.420 nan 0.000 0.270 343 P C -0.245 177.004 177.300 -0.085 0.000 1.242 343 P CA -0.042 63.064 63.100 0.010 0.000 0.768 343 P CB 0.399 32.157 31.700 0.096 0.000 0.820 344 Q N 2.073 121.830 119.800 -0.072 0.000 2.450 344 Q HA 0.108 4.447 4.340 -0.002 0.000 0.294 344 Q C 0.936 176.916 176.000 -0.033 0.000 1.129 344 Q CA 0.214 55.977 55.803 -0.066 0.000 0.970 344 Q CB -0.649 28.077 28.738 -0.020 0.000 1.294 344 Q HN 0.718 nan 8.270 nan 0.000 0.453 345 G N 0.576 109.355 108.800 -0.034 0.000 2.225 345 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.267 345 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.267 345 G C 0.224 175.112 174.900 -0.020 0.000 1.024 345 G CA 0.120 45.209 45.100 -0.019 0.000 0.784 345 G HN 1.063 nan 8.290 nan 0.000 0.507 346 G N -1.855 106.921 108.800 -0.039 0.000 2.511 346 G HA2 0.657 4.616 3.960 -0.002 0.000 0.318 346 G HA3 0.657 4.616 3.960 -0.002 0.000 0.318 346 G C 0.879 175.755 174.900 -0.040 0.000 1.210 346 G CA -0.141 44.937 45.100 -0.036 0.000 0.969 346 G HN 0.818 nan 8.290 nan 0.000 0.484 347 L N 1.317 122.527 121.223 -0.021 0.000 2.151 347 L HA -0.068 4.271 4.340 -0.002 0.000 0.215 347 L C 2.354 179.222 176.870 -0.003 0.000 1.084 347 L CA 3.002 57.840 54.840 -0.004 0.000 0.764 347 L CB -0.384 41.680 42.059 0.009 0.000 0.891 347 L HN 0.617 nan 8.230 nan 0.000 0.435 348 G N -2.366 106.395 108.800 -0.065 0.000 2.595 348 G HA2 0.064 4.023 3.960 -0.002 0.000 0.213 348 G HA3 0.064 4.023 3.960 -0.002 0.000 0.213 348 G C 1.542 176.333 174.900 -0.182 0.000 1.141 348 G CA 0.405 45.421 45.100 -0.140 0.000 0.806 348 G HN 0.572 nan 8.290 nan 0.000 0.530 349 A N 1.804 124.527 122.820 -0.162 0.000 1.972 349 A HA -0.033 4.286 4.320 -0.002 0.000 0.219 349 A C 2.174 179.723 177.584 -0.059 0.000 1.169 349 A CA 1.965 53.919 52.037 -0.138 0.000 0.635 349 A CB -0.351 18.577 19.000 -0.119 0.000 0.810 349 A HN 0.595 nan 8.150 nan 0.000 0.446 350 E N 0.081 120.264 120.200 -0.027 0.000 2.028 350 E HA -0.095 4.253 4.350 -0.002 0.000 0.190 350 E C 1.629 178.246 176.600 0.028 0.000 0.984 350 E CA 1.109 57.510 56.400 0.001 0.000 0.800 350 E CB -0.639 29.063 29.700 0.004 0.000 0.758 350 E HN 0.551 nan 8.360 nan 0.000 0.448 351 I N 1.121 121.726 120.570 0.059 0.000 3.055 351 I HA -0.201 3.968 4.170 -0.002 0.000 0.277 351 I C 1.974 178.166 176.117 0.124 0.000 1.306 351 I CA 0.854 62.213 61.300 0.099 0.000 1.426 351 I CB -0.398 37.704 38.000 0.170 0.000 1.081 351 I HN 0.243 nan 8.210 nan 0.000 0.502 352 I N 0.280 120.912 120.570 0.103 0.000 2.729 352 I HA -0.026 4.143 4.170 -0.002 0.000 0.256 352 I C 2.748 178.897 176.117 0.052 0.000 1.115 352 I CA 0.703 62.064 61.300 0.101 0.000 1.446 352 I CB -0.334 37.707 38.000 0.068 0.000 1.176 352 I HN 0.100 nan 8.210 nan 0.000 0.446 353 A N 0.663 123.501 122.820 0.029 0.000 1.978 353 A HA -0.143 4.176 4.320 -0.002 0.000 0.220 353 A C 0.974 178.572 177.584 0.022 0.000 1.170 353 A CA 0.980 53.030 52.037 0.021 0.000 0.636 353 A CB -0.273 18.734 19.000 0.012 0.000 0.810 353 A HN 0.510 nan 8.150 nan 0.000 0.448 354 R N -1.590 118.924 120.500 0.023 0.000 2.747 354 R HA -0.076 4.262 4.340 -0.002 0.000 0.297 354 R C -2.865 173.441 176.300 0.010 0.000 0.995 354 R CA 0.429 56.539 56.100 0.016 0.000 0.637 354 R CB -2.171 28.137 30.300 0.013 0.000 1.577 354 R HN 0.526 nan 8.270 nan 0.000 0.413 355 P HA 0.189 nan 4.420 nan 0.000 0.282 355 P C -1.746 175.556 177.300 0.004 0.000 1.249 355 P CA -1.348 61.757 63.100 0.007 0.000 0.806 355 P CB 0.930 32.635 31.700 0.008 0.000 0.984 356 P HA -0.141 nan 4.420 nan 0.000 0.217 356 P C 0.435 177.736 177.300 0.000 0.000 1.148 356 P CA 1.667 64.767 63.100 0.001 0.000 0.834 356 P CB 0.221 31.922 31.700 0.002 0.000 0.783 357 A N -1.956 120.866 122.820 0.002 0.000 2.567 357 A HA 0.677 4.996 4.320 -0.002 0.000 0.289 357 A C -1.365 176.221 177.584 0.004 0.000 1.177 357 A CA -0.478 51.560 52.037 0.002 0.000 0.694 357 A CB 1.710 20.711 19.000 0.002 0.000 1.292 357 A HN -0.132 nan 8.150 nan 0.000 0.425 358 V N 0.027 119.944 119.914 0.004 0.000 3.120 358 V HA 0.565 4.684 4.120 -0.002 0.000 0.303 358 V C -0.456 175.640 176.094 0.004 0.000 1.238 358 V CA -0.710 61.594 62.300 0.006 0.000 1.008 358 V CB 2.107 33.937 31.823 0.011 0.000 1.064 358 V HN 1.111 nan 8.190 nan 0.000 0.434 359 R N 3.191 123.694 120.500 0.005 0.000 2.312 359 R HA 0.807 5.146 4.340 -0.002 0.000 0.311 359 R C -1.573 174.728 176.300 0.003 0.000 1.004 359 R CA -0.340 55.762 56.100 0.003 0.000 0.902 359 R CB 0.975 31.277 30.300 0.003 0.000 1.073 359 R HN 0.718 nan 8.270 nan 0.000 0.457 360 I N 6.101 126.669 120.570 -0.002 0.000 2.563 360 I HA 0.158 4.327 4.170 -0.002 0.000 0.281 360 I C -0.980 175.129 176.117 -0.013 0.000 1.110 360 I CA -0.902 60.395 61.300 -0.005 0.000 1.073 360 I CB 1.822 39.814 38.000 -0.013 0.000 1.215 360 I HN 0.656 nan 8.210 nan 0.000 0.460 361 L N 6.006 127.226 121.223 -0.004 0.000 3.472 361 L HA -0.146 4.192 4.340 -0.002 0.000 0.485 361 L C 0.982 177.846 176.870 -0.010 0.000 1.312 361 L CA 1.104 55.938 54.840 -0.008 0.000 0.869 361 L CB -1.766 40.276 42.059 -0.029 0.000 1.687 361 L HN 1.058 nan 8.230 nan 0.000 0.853 362 G N 0.279 109.076 108.800 -0.003 0.000 2.333 362 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.296 362 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.296 362 G C 0.146 175.045 174.900 -0.002 0.000 1.059 362 G CA 0.784 45.882 45.100 -0.002 0.000 1.050 362 G HN 0.924 nan 8.290 nan 0.000 0.508 363 E N -0.669 119.531 120.200 -0.001 0.000 3.140 363 E HA 0.252 4.601 4.350 -0.002 0.000 0.381 363 E C -0.089 176.513 176.600 0.002 0.000 0.989 363 E CA -0.551 55.850 56.400 0.002 0.000 0.728 363 E CB 0.315 30.019 29.700 0.006 0.000 1.403 363 E HN 0.330 nan 8.360 nan 0.000 0.435 364 E N 1.702 121.904 120.200 0.003 0.000 2.459 364 E HA 0.221 4.570 4.350 -0.002 0.000 0.264 364 E C -0.700 175.903 176.600 0.004 0.000 1.055 364 E CA 0.470 56.872 56.400 0.003 0.000 0.957 364 E CB 0.906 30.607 29.700 0.003 0.000 0.952 364 E HN 0.350 nan 8.360 nan 0.000 0.448 365 V N 0.674 120.590 119.914 0.003 0.000 3.048 365 V HA 0.567 4.686 4.120 -0.002 0.000 0.303 365 V C -2.650 173.445 176.094 0.002 0.000 1.214 365 V CA -2.209 60.093 62.300 0.004 0.000 0.984 365 V CB 1.587 33.413 31.823 0.003 0.000 1.054 365 V HN 0.622 nan 8.190 nan 0.000 0.430 366 P HA 0.268 nan 4.420 nan 0.000 0.281 366 P C -0.376 176.920 177.300 -0.006 0.000 1.274 366 P CA -0.087 63.012 63.100 -0.001 0.000 0.794 366 P CB 0.348 32.047 31.700 -0.001 0.000 1.201 367 L N -0.697 120.520 121.223 -0.010 0.000 3.186 367 L HA 0.288 4.627 4.340 -0.002 0.000 0.317 367 L C 1.079 177.934 176.870 -0.025 0.000 1.296 367 L CA 0.368 55.197 54.840 -0.019 0.000 0.870 367 L CB -0.381 41.669 42.059 -0.015 0.000 1.302 367 L HN 0.081 nan 8.230 nan 0.000 0.590 368 R N 0.083 120.571 120.500 -0.020 0.000 2.235 368 R HA 0.259 4.598 4.340 -0.002 0.000 0.213 368 R C 1.046 177.328 176.300 -0.031 0.000 1.059 368 R CA 0.610 56.699 56.100 -0.020 0.000 0.997 368 R CB -0.031 30.262 30.300 -0.011 0.000 0.884 368 R HN 0.511 nan 8.270 nan 0.000 0.462 369 A N 1.557 124.350 122.820 -0.044 0.000 2.386 369 A HA 0.172 4.490 4.320 -0.002 0.000 0.246 369 A C 0.311 177.832 177.584 -0.104 0.000 1.089 369 A CA -0.264 51.734 52.037 -0.066 0.000 0.790 369 A CB 0.409 19.363 19.000 -0.077 0.000 1.042 369 A HN 0.286 nan 8.150 nan 0.000 0.497 370 S N 0.621 116.242 115.700 -0.131 0.000 2.411 370 S HA 0.500 4.969 4.470 -0.002 0.000 0.294 370 S C -0.407 173.813 174.600 -0.632 0.000 1.115 370 S CA -0.678 57.384 58.200 -0.231 0.000 1.071 370 S CB 0.442 63.635 63.200 -0.012 0.000 0.967 370 S HN 0.623 nan 8.310 nan 0.000 0.488 371 V N 5.448 124.996 119.914 -0.609 0.000 2.481 371 V HA 0.475 4.594 4.120 -0.002 0.000 0.286 371 V C -0.219 175.420 176.094 -0.759 0.000 1.042 371 V CA -0.500 61.412 62.300 -0.647 0.000 0.928 371 V CB 0.711 32.369 31.823 -0.276 0.000 0.986 371 V HN 0.908 nan 8.190 nan 0.000 0.462 372 H N 1.629 120.647 119.070 -0.087 0.000 2.759 372 H HA 0.382 4.937 4.556 -0.002 0.000 0.354 372 H C -0.730 174.657 175.328 0.097 0.000 1.074 372 H CA -0.641 55.410 56.048 0.005 0.000 1.226 372 H CB 1.998 31.749 29.762 -0.019 0.000 1.648 372 H HN 0.471 nan 8.280 nan 0.000 0.529 373 T N 4.202 118.918 114.554 0.270 0.000 2.762 373 T HA 0.287 4.635 4.350 -0.002 0.000 0.303 373 T C 0.770 175.622 174.700 0.253 0.000 0.977 373 T CA -0.545 61.736 62.100 0.301 0.000 0.961 373 T CB -0.064 68.949 68.868 0.242 0.000 0.944 373 T HN 0.268 nan 8.240 nan 0.000 0.481 374 L N 3.580 124.953 121.223 0.251 0.000 2.314 374 L HA 0.381 4.720 4.340 -0.002 0.000 0.275 374 L C 1.435 178.472 176.870 0.279 0.000 1.068 374 L CA -0.550 54.421 54.840 0.218 0.000 0.894 374 L CB 0.671 42.766 42.059 0.059 0.000 1.275 374 L HN 0.784 nan 8.230 nan 0.000 0.432 375 G N 1.029 110.011 108.800 0.303 0.000 3.262 375 G HA2 0.078 4.036 3.960 -0.002 0.000 0.228 375 G HA3 0.078 4.036 3.960 -0.002 0.000 0.228 375 G C 1.106 176.208 174.900 0.337 0.000 1.197 375 G CA 0.473 45.779 45.100 0.344 0.000 0.819 375 G HN 0.736 nan 8.290 nan 0.000 0.531 376 G N 0.453 109.483 108.800 0.384 0.000 2.510 376 G HA2 0.060 4.019 3.960 -0.002 0.000 0.212 376 G HA3 0.060 4.019 3.960 -0.002 0.000 0.212 376 G C 0.589 175.658 174.900 0.282 0.000 1.151 376 G CA -0.211 45.102 45.100 0.355 0.000 0.817 376 G HN 0.255 nan 8.290 nan 0.000 0.534 377 F N 2.415 122.432 119.950 0.113 0.000 2.665 377 F HA 0.393 4.919 4.527 -0.002 0.000 0.360 377 F C 1.140 176.934 175.800 -0.010 0.000 1.168 377 F CA -0.829 57.208 58.000 0.062 0.000 1.366 377 F CB -0.423 38.631 39.000 0.090 0.000 1.592 377 F HN -0.068 nan 8.300 nan 0.000 0.610 378 S N -0.297 115.369 115.700 -0.057 0.000 2.480 378 S HA 0.523 4.991 4.470 -0.002 0.000 0.286 378 S C 1.349 175.820 174.600 -0.215 0.000 1.180 378 S CA -0.270 57.824 58.200 -0.175 0.000 1.075 378 S CB 1.243 64.086 63.200 -0.595 0.000 0.996 378 S HN 0.530 nan 8.310 nan 0.000 0.487 379 G N 2.959 111.721 108.800 -0.064 0.000 2.623 379 G HA2 0.368 4.327 3.960 -0.002 0.000 0.214 379 G HA3 0.368 4.327 3.960 -0.002 0.000 0.214 379 G C 0.506 175.432 174.900 0.043 0.000 1.138 379 G CA 0.435 45.519 45.100 -0.027 0.000 0.794 379 G HN 0.941 nan 8.290 nan 0.000 0.535 380 A N -0.107 122.682 122.820 -0.051 0.000 2.271 380 A HA 0.840 5.159 4.320 -0.002 0.000 0.288 380 A C 0.695 178.183 177.584 -0.161 0.000 1.094 380 A CA 0.214 52.205 52.037 -0.077 0.000 0.828 380 A CB 0.775 19.776 19.000 0.002 0.000 1.091 380 A HN 0.703 nan 8.150 nan 0.000 0.493 381 A N -0.151 122.605 122.820 -0.106 0.000 2.336 381 A HA 0.742 5.061 4.320 -0.002 0.000 0.278 381 A C 0.623 178.262 177.584 0.093 0.000 1.371 381 A CA 0.094 52.095 52.037 -0.059 0.000 0.842 381 A CB -0.101 18.831 19.000 -0.113 0.000 1.363 381 A HN 1.884 nan 8.150 nan 0.000 0.517 382 G N -2.600 106.262 108.800 0.104 0.000 2.574 382 G HA2 0.444 4.402 3.960 -0.002 0.000 0.299 382 G HA3 0.444 4.402 3.960 -0.002 0.000 0.299 382 G C 0.245 175.174 174.900 0.048 0.000 1.298 382 G CA 0.169 45.313 45.100 0.073 0.000 0.952 382 G HN 0.778 nan 8.290 nan 0.000 0.477 383 Q N -0.122 119.700 119.800 0.037 0.000 2.156 383 Q HA -0.274 4.065 4.340 -0.002 0.000 0.211 383 Q C 1.962 177.991 176.000 0.048 0.000 0.995 383 Q CA 2.803 58.633 55.803 0.046 0.000 0.877 383 Q CB -0.017 28.744 28.738 0.038 0.000 0.920 383 Q HN 0.726 nan 8.270 nan 0.000 0.416 384 D N -0.443 119.984 120.400 0.046 0.000 2.117 384 D HA -0.192 4.447 4.640 -0.002 0.000 0.198 384 D C 1.370 177.704 176.300 0.058 0.000 0.982 384 D CA 1.533 55.563 54.000 0.050 0.000 0.828 384 D CB -0.574 40.256 40.800 0.050 0.000 0.967 384 D HN 0.457 nan 8.370 nan 0.000 0.464 385 E N -0.341 119.895 120.200 0.059 0.000 2.106 385 E HA -0.067 4.282 4.350 -0.002 0.000 0.192 385 E C 2.038 178.695 176.600 0.095 0.000 0.984 385 E CA 0.346 56.784 56.400 0.064 0.000 0.806 385 E CB 0.000 29.722 29.700 0.036 0.000 0.750 385 E HN 0.129 nan 8.360 nan 0.000 0.458 386 L N 0.360 121.631 121.223 0.081 0.000 2.027 386 L HA -0.161 4.178 4.340 -0.002 0.000 0.206 386 L C 2.161 179.113 176.870 0.137 0.000 1.074 386 L CA 1.490 56.400 54.840 0.117 0.000 0.745 386 L CB -0.658 41.447 42.059 0.076 0.000 0.898 386 L HN 0.159 nan 8.230 nan 0.000 0.433 387 L N -0.636 120.640 121.223 0.088 0.000 2.349 387 L HA -0.209 4.130 4.340 -0.002 0.000 0.220 387 L C 1.766 178.673 176.870 0.062 0.000 1.130 387 L CA 0.694 55.573 54.840 0.066 0.000 0.791 387 L CB -0.570 41.517 42.059 0.047 0.000 0.918 387 L HN 0.317 nan 8.230 nan 0.000 0.444 388 D N -1.315 119.136 120.400 0.085 0.000 2.259 388 D HA -0.133 4.506 4.640 -0.002 0.000 0.216 388 D C 1.710 178.064 176.300 0.090 0.000 0.961 388 D CA 0.589 54.632 54.000 0.073 0.000 0.878 388 D CB -0.110 40.736 40.800 0.077 0.000 1.009 388 D HN 0.280 nan 8.370 nan 0.000 0.490 389 W N 1.216 122.485 121.300 -0.052 0.000 2.354 389 W HA -0.112 4.548 4.660 -0.000 0.000 0.315 389 W C 1.494 177.960 176.519 -0.090 0.000 1.206 389 W CA 1.000 58.294 57.345 -0.085 0.000 1.290 389 W CB -0.306 29.088 29.460 -0.109 0.000 1.152 389 W HN -0.115 nan 8.180 nan 0.000 0.489 390 L N 1.019 122.289 121.223 0.079 0.000 2.610 390 L HA -0.015 4.324 4.340 -0.002 0.000 0.232 390 L C 1.362 178.172 176.870 -0.100 0.000 1.149 390 L CA 0.840 55.643 54.840 -0.061 0.000 0.872 390 L CB -1.626 40.480 42.059 0.078 0.000 0.992 390 L HN -0.099 nan 8.230 nan 0.000 0.447 391 Q N 0.744 120.497 119.800 -0.079 0.000 2.283 391 Q HA 0.153 4.492 4.340 -0.002 0.000 0.301 391 Q C 1.357 177.295 176.000 -0.103 0.000 1.063 391 Q CA 1.285 57.048 55.803 -0.067 0.000 0.952 391 Q CB 0.521 29.232 28.738 -0.045 0.000 1.166 391 Q HN 0.453 nan 8.270 nan 0.000 0.381 392 G N 4.080 112.835 108.800 -0.075 0.000 2.317 392 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.227 392 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.227 392 G C -0.144 174.707 174.900 -0.082 0.000 1.042 392 G CA 0.092 45.145 45.100 -0.078 0.000 0.623 392 G HN 0.584 nan 8.290 nan 0.000 0.509 393 E N 2.325 122.464 120.200 -0.102 0.000 2.328 393 E HA 0.209 4.558 4.350 -0.002 0.000 0.265 393 E C -0.703 175.864 176.600 -0.055 0.000 1.057 393 E CA -0.910 55.434 56.400 -0.094 0.000 0.916 393 E CB 1.554 31.181 29.700 -0.122 0.000 0.993 393 E HN 0.366 nan 8.360 nan 0.000 0.446 394 P HA -0.135 nan 4.420 nan 0.000 0.208 394 P C 0.117 177.404 177.300 -0.023 0.000 1.200 394 P CA 1.123 64.205 63.100 -0.030 0.000 0.924 394 P CB 0.447 32.130 31.700 -0.028 0.000 0.774 395 R N -0.337 120.151 120.500 -0.021 0.000 2.428 395 R HA 0.585 4.924 4.340 -0.002 0.000 0.294 395 R C -0.670 175.625 176.300 -0.008 0.000 1.000 395 R CA -0.661 55.430 56.100 -0.014 0.000 0.960 395 R CB 1.738 32.030 30.300 -0.013 0.000 1.076 395 R HN -0.007 nan 8.270 nan 0.000 0.475 396 V N 2.072 121.985 119.914 -0.000 0.000 2.971 396 V HA 0.345 4.464 4.120 -0.002 0.000 0.309 396 V C -0.791 175.310 176.094 0.010 0.000 1.130 396 V CA -0.808 61.500 62.300 0.014 0.000 0.964 396 V CB 2.599 34.437 31.823 0.025 0.000 1.029 396 V HN 0.467 nan 8.190 nan 0.000 0.427 397 V N 4.477 124.400 119.914 0.015 0.000 2.467 397 V HA 0.306 4.425 4.120 -0.002 0.000 0.260 397 V C -0.355 175.743 176.094 0.007 0.000 0.963 397 V CA -0.380 61.916 62.300 -0.005 0.000 0.856 397 V CB 0.997 32.797 31.823 -0.038 0.000 1.087 397 V HN 0.680 nan 8.190 nan 0.000 0.467 398 L N 3.629 124.869 121.223 0.027 0.000 2.573 398 L HA 0.207 4.546 4.340 -0.002 0.000 0.290 398 L C 0.302 177.197 176.870 0.042 0.000 1.247 398 L CA 1.296 56.165 54.840 0.049 0.000 0.876 398 L CB 0.191 42.279 42.059 0.049 0.000 1.123 398 L HN 0.366 nan 8.230 nan 0.000 0.505 399 V N 0.378 120.344 119.914 0.088 0.000 3.156 399 V HA 0.376 4.495 4.120 -0.002 0.000 0.306 399 V C -0.467 175.767 176.094 0.233 0.000 1.468 399 V CA -1.023 61.346 62.300 0.114 0.000 1.047 399 V CB 1.552 33.413 31.823 0.064 0.000 1.078 399 V HN 0.856 nan 8.190 nan 0.000 0.468 400 H N 0.630 119.775 119.070 0.126 0.000 2.939 400 H HA -0.035 4.520 4.556 -0.002 0.000 0.313 400 H C -0.179 175.193 175.328 0.074 0.000 0.949 400 H CA 1.752 57.876 56.048 0.126 0.000 1.000 400 H CB -0.879 28.993 29.762 0.183 0.000 1.600 400 H HN 1.977 nan 8.280 nan 0.000 0.344 401 G N 3.321 112.136 108.800 0.026 0.000 2.361 401 G HA2 0.123 4.081 3.960 -0.002 0.000 0.305 401 G HA3 0.123 4.081 3.960 -0.002 0.000 0.305 401 G C -1.241 173.652 174.900 -0.012 0.000 1.367 401 G CA -0.445 44.668 45.100 0.021 0.000 0.951 401 G HN 0.383 nan 8.290 nan 0.000 0.615 402 E N 0.063 120.242 120.200 -0.035 0.000 2.313 402 E HA 0.225 4.574 4.350 -0.002 0.000 0.276 402 E C 0.955 177.549 176.600 -0.009 0.000 1.031 402 E CA -0.277 56.106 56.400 -0.028 0.000 0.857 402 E CB 2.199 31.871 29.700 -0.046 0.000 1.040 402 E HN 0.641 nan 8.360 nan 0.000 0.408 403 E N 2.256 122.455 120.200 -0.001 0.000 2.136 403 E HA -0.326 4.023 4.350 -0.002 0.000 0.202 403 E C 1.019 177.620 176.600 0.002 0.000 1.019 403 E CA 2.018 58.421 56.400 0.004 0.000 0.819 403 E CB 0.261 29.963 29.700 0.003 0.000 0.739 403 E HN 0.455 nan 8.360 nan 0.000 0.458 404 E N 0.541 120.739 120.200 -0.003 0.000 2.028 404 E HA -0.146 4.203 4.350 -0.002 0.000 0.190 404 E C 1.961 178.560 176.600 -0.002 0.000 0.984 404 E CA 0.887 57.286 56.400 -0.002 0.000 0.800 404 E CB -0.183 29.515 29.700 -0.003 0.000 0.758 404 E HN 0.069 nan 8.360 nan 0.000 0.448 405 K N 0.486 120.879 120.400 -0.012 0.000 2.052 405 K HA -0.200 4.119 4.320 -0.002 0.000 0.215 405 K C 2.062 178.665 176.600 0.006 0.000 1.053 405 K CA 1.225 57.503 56.287 -0.016 0.000 0.934 405 K CB -0.681 31.794 32.500 -0.042 0.000 0.717 405 K HN 0.100 nan 8.250 nan 0.000 0.450 406 L N 0.604 121.835 121.223 0.013 0.000 1.961 406 L HA -0.136 4.203 4.340 -0.002 0.000 0.209 406 L C 2.503 179.385 176.870 0.020 0.000 1.075 406 L CA 1.092 55.947 54.840 0.025 0.000 0.749 406 L CB -1.252 40.824 42.059 0.029 0.000 0.890 406 L HN 0.019 nan 8.230 nan 0.000 0.433 407 L N -0.365 120.866 121.223 0.014 0.000 2.058 407 L HA -0.352 3.987 4.340 -0.002 0.000 0.226 407 L C 2.489 179.366 176.870 0.012 0.000 1.089 407 L CA 2.244 57.091 54.840 0.011 0.000 0.799 407 L CB -1.260 40.803 42.059 0.008 0.000 0.900 407 L HN 0.351 nan 8.230 nan 0.000 0.442 408 A N -1.003 121.825 122.820 0.012 0.000 1.836 408 A HA -0.274 4.045 4.320 -0.002 0.000 0.215 408 A C 2.305 179.900 177.584 0.018 0.000 1.214 408 A CA 2.067 54.112 52.037 0.014 0.000 0.636 408 A CB -1.277 17.730 19.000 0.012 0.000 0.847 408 A HN 0.445 nan 8.150 nan 0.000 0.451 409 L N -0.651 120.586 121.223 0.023 0.000 2.085 409 L HA -0.290 4.049 4.340 -0.002 0.000 0.218 409 L C 2.528 179.415 176.870 0.027 0.000 1.080 409 L CA 1.974 56.832 54.840 0.030 0.000 0.776 409 L CB -0.833 41.249 42.059 0.039 0.000 0.891 409 L HN 0.571 nan 8.230 nan 0.000 0.437 410 G N -0.562 108.252 108.800 0.024 0.000 2.529 410 G HA2 -0.397 3.562 3.960 -0.002 0.000 0.219 410 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.219 410 G C 1.578 176.488 174.900 0.016 0.000 1.177 410 G CA 1.182 46.294 45.100 0.020 0.000 0.773 410 G HN 0.431 nan 8.290 nan 0.000 0.573 411 K N -0.011 120.398 120.400 0.015 0.000 2.044 411 K HA -0.059 4.260 4.320 -0.002 0.000 0.210 411 K C 2.591 179.199 176.600 0.013 0.000 1.049 411 K CA 1.296 57.590 56.287 0.012 0.000 0.927 411 K CB -0.317 32.190 32.500 0.012 0.000 0.713 411 K HN 0.367 nan 8.250 nan 0.000 0.443 412 L N 0.822 122.054 121.223 0.016 0.000 2.042 412 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 412 L C 2.456 179.335 176.870 0.016 0.000 1.076 412 L CA 1.127 55.978 54.840 0.017 0.000 0.749 412 L CB -0.509 41.563 42.059 0.022 0.000 0.893 412 L HN 0.266 nan 8.230 nan 0.000 0.432 413 L N -0.314 120.919 121.223 0.018 0.000 2.017 413 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 413 L C 2.889 179.764 176.870 0.008 0.000 1.073 413 L CA 1.316 56.164 54.840 0.015 0.000 0.745 413 L CB -0.755 41.315 42.059 0.019 0.000 0.894 413 L HN 0.235 nan 8.230 nan 0.000 0.432 414 A N -0.310 122.515 122.820 0.008 0.000 1.898 414 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 414 A C 2.200 179.787 177.584 0.004 0.000 1.181 414 A CA 1.060 53.100 52.037 0.005 0.000 0.620 414 A CB -0.685 18.317 19.000 0.005 0.000 0.819 414 A HN 0.360 nan 8.150 nan 0.000 0.442 415 L N -1.209 120.017 121.223 0.006 0.000 2.633 415 L HA -0.015 4.324 4.340 -0.002 0.000 0.235 415 L C 2.194 179.067 176.870 0.005 0.000 1.163 415 L CA 0.727 55.571 54.840 0.006 0.000 0.859 415 L CB -0.105 41.959 42.059 0.009 0.000 0.973 415 L HN 0.408 nan 8.230 nan 0.000 0.451 416 R N -0.910 119.592 120.500 0.005 0.000 2.543 416 R HA 0.154 4.493 4.340 -0.002 0.000 0.323 416 R C 0.938 177.237 176.300 -0.001 0.000 1.002 416 R CA 0.600 56.702 56.100 0.003 0.000 1.106 416 R CB 0.524 30.827 30.300 0.004 0.000 1.280 416 R HN 0.197 nan 8.270 nan 0.000 0.549 417 G N 1.163 109.962 108.800 -0.001 0.000 2.136 417 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.242 417 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.242 417 G C -0.357 174.540 174.900 -0.006 0.000 0.989 417 G CA 0.030 45.128 45.100 -0.004 0.000 0.682 417 G HN 0.425 nan 8.290 nan 0.000 0.522 418 Q N -0.132 119.665 119.800 -0.004 0.000 2.293 418 Q HA 0.432 4.770 4.340 -0.002 0.000 0.261 418 Q C -0.090 175.908 176.000 -0.003 0.000 0.960 418 Q CA -0.611 55.189 55.803 -0.006 0.000 0.882 418 Q CB 1.794 30.529 28.738 -0.005 0.000 1.275 418 Q HN 0.442 nan 8.270 nan 0.000 0.445 419 E N 2.817 123.014 120.200 -0.006 0.000 2.081 419 E HA 0.116 4.465 4.350 -0.002 0.000 0.270 419 E C -0.866 175.733 176.600 -0.002 0.000 1.180 419 E CA -0.179 56.218 56.400 -0.005 0.000 0.926 419 E CB 0.564 30.259 29.700 -0.008 0.000 1.035 419 E HN 0.307 nan 8.360 nan 0.000 0.418 420 V N 3.647 123.562 119.914 0.001 0.000 3.463 420 V HA 0.676 4.795 4.120 -0.002 0.000 0.302 420 V C -0.594 175.501 176.094 0.001 0.000 1.097 420 V CA 0.542 62.845 62.300 0.005 0.000 1.003 420 V CB 1.809 33.638 31.823 0.010 0.000 1.229 420 V HN 0.957 nan 8.190 nan 0.000 0.444 421 S N 0.812 116.513 115.700 0.002 0.000 2.708 421 S HA 0.348 4.817 4.470 -0.002 0.000 0.274 421 S C -1.701 172.897 174.600 -0.002 0.000 0.927 421 S CA -0.790 57.408 58.200 -0.003 0.000 1.002 421 S CB 0.187 63.381 63.200 -0.011 0.000 1.265 421 S HN 0.671 nan 8.310 nan 0.000 0.457 422 L N 1.046 122.266 121.223 -0.006 0.000 2.335 422 L HA 0.967 5.306 4.340 -0.002 0.000 0.268 422 L C 0.562 177.419 176.870 -0.022 0.000 1.016 422 L CA -0.137 54.701 54.840 -0.005 0.000 0.805 422 L CB 1.206 43.267 42.059 0.004 0.000 1.311 422 L HN 1.227 nan 8.230 nan 0.000 0.456 423 A N 0.718 123.523 122.820 -0.025 0.000 2.288 423 A HA 0.771 5.090 4.320 -0.002 0.000 0.320 423 A C -0.669 176.900 177.584 -0.025 0.000 1.217 423 A CA -0.622 51.381 52.037 -0.057 0.000 0.840 423 A CB 0.377 19.314 19.000 -0.105 0.000 1.179 423 A HN 0.641 nan 8.150 nan 0.000 0.504 424 R N 2.001 122.478 120.500 -0.037 0.000 2.514 424 R HA 0.419 4.758 4.340 -0.002 0.000 0.301 424 R C -0.732 175.568 176.300 0.001 0.000 0.962 424 R CA -0.624 55.482 56.100 0.011 0.000 0.882 424 R CB 1.412 31.716 30.300 0.007 0.000 1.143 424 R HN 0.640 nan 8.270 nan 0.000 0.452 425 F N 1.845 121.759 119.950 -0.059 0.000 2.647 425 F HA -0.033 4.493 4.527 -0.002 0.000 0.363 425 F C 1.594 177.297 175.800 -0.163 0.000 1.130 425 F CA 2.307 60.260 58.000 -0.079 0.000 1.351 425 F CB 0.469 39.472 39.000 0.005 0.000 1.026 425 F HN 0.942 nan 8.300 nan 0.000 0.607 426 G N 3.292 111.572 108.800 -0.867 0.000 2.230 426 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.270 426 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.270 426 G C 0.133 174.825 174.900 -0.347 0.000 0.987 426 G CA 0.652 45.373 45.100 -0.633 0.000 0.664 426 G HN 0.702 nan 8.290 nan 0.000 0.539 427 E N 0.842 120.871 120.200 -0.284 0.000 2.055 427 E HA 0.479 4.828 4.350 -0.002 0.000 0.274 427 E C 1.032 177.521 176.600 -0.185 0.000 0.949 427 E CA -0.170 56.128 56.400 -0.169 0.000 0.775 427 E CB 0.818 30.463 29.700 -0.092 0.000 1.097 427 E HN 0.357 nan 8.360 nan 0.000 0.404 428 G N 1.709 110.416 108.800 -0.154 0.000 2.559 428 G HA2 0.197 4.156 3.960 -0.002 0.000 0.235 428 G HA3 0.197 4.156 3.960 -0.002 0.000 0.235 428 G C -0.198 174.642 174.900 -0.100 0.000 1.266 428 G CA -0.233 44.790 45.100 -0.129 0.000 0.847 428 G HN 0.331 nan 8.290 nan 0.000 0.583 429 V N 4.605 124.461 119.914 -0.096 0.000 2.483 429 V HA 0.363 4.481 4.120 -0.002 0.000 0.297 429 V C -1.909 174.152 176.094 -0.055 0.000 1.027 429 V CA -1.405 60.850 62.300 -0.074 0.000 0.855 429 V CB 2.157 33.928 31.823 -0.087 0.000 0.995 429 V HN 0.752 nan 8.190 nan 0.000 0.424 430 P HA 0.279 nan 4.420 nan 0.000 0.275 430 P C -0.403 176.882 177.300 -0.024 0.000 1.228 430 P CA 0.121 63.204 63.100 -0.028 0.000 0.786 430 P CB 1.763 33.450 31.700 -0.023 0.000 0.927 431 V N 0.000 119.904 119.914 -0.017 0.000 2.409 431 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 431 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 431 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 431 V HN 0.000 nan 8.190 nan 0.000 0.556