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 1ec8_1_C DATA FIRST_RESID 5 DATA SEQUENCE FTTPVVTEMQ VIPVAGHDSM LMNLSGAHAP FFTRNIVIIK DNSGHTGVGE DATA SEQUENCE IPGGEKIRKT LEDAIPLVVG KTLGEYKNVL TLVRNTFADR DAGGRGLQTF DATA SEQUENCE DLRTTIHVVT GIEAAMLDLL GQHLGVNVAS LLGDGQQRSE VEMLGYLFFV DATA SEQUENCE GNRKATPLPY QSQPDDSCDW YRLRHEEAMT PDAVVRLAEA AYEKYGFNDF DATA SEQUENCE KLKGGVLAGE EEAESIVALA QRFPQARITL DPNGAWSLNE AIKIGKYLKG DATA SEQUENCE SLAYAEDPCG AEQGFSGREV MAEFRRATGL PTATNMIATD WRQMGHTLSL DATA SEQUENCE QSVDIPLADP HFWTMQGSVR VAQMCHEFGL TWGSHSNNHF DISLAMFTHV DATA SEQUENCE AAAAPGKITA IDTHWIWQEG NQRLTKEPFE IKGGLVQVPE KPGLGVEIDM DATA SEQUENCE DQVMKAHELY QKHGLGARDD AMGMQYLIPG WTFDNKRPCM VR 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.848 175.800 0.080 0.000 0.967 5 F CA 0.000 58.030 58.000 0.050 0.000 1.383 5 F CB 0.000 39.020 39.000 0.033 0.000 1.145 6 T N -1.633 113.028 114.554 0.178 0.000 2.909 6 T HA 0.507 4.869 4.350 0.019 0.000 0.289 6 T C 0.309 175.080 174.700 0.117 0.000 1.005 6 T CA -0.464 61.710 62.100 0.124 0.000 1.084 6 T CB 2.014 70.913 68.868 0.051 0.000 0.975 6 T HN 0.046 nan 8.240 nan 0.000 0.509 7 T N 4.424 118.988 114.554 0.017 0.000 2.845 7 T HA 0.468 4.829 4.350 0.019 0.000 0.288 7 T C -2.173 172.396 174.700 -0.219 0.000 0.980 7 T CA -0.859 61.127 62.100 -0.190 0.000 1.071 7 T CB 0.765 69.574 68.868 -0.099 0.000 0.941 7 T HN 0.509 nan 8.240 nan 0.000 0.487 8 P HA 0.415 nan 4.420 nan 0.000 0.276 8 P C -0.994 176.232 177.300 -0.123 0.000 1.252 8 P CA -0.584 62.398 63.100 -0.198 0.000 0.802 8 P CB 0.634 32.213 31.700 -0.202 0.000 1.035 9 V N 1.916 121.785 119.914 -0.075 0.000 2.680 9 V HA 0.309 4.440 4.120 0.019 0.000 0.309 9 V C -0.600 175.477 176.094 -0.029 0.000 1.052 9 V CA -1.072 61.203 62.300 -0.041 0.000 0.908 9 V CB 2.187 33.993 31.823 -0.028 0.000 1.001 9 V HN 0.206 nan 8.190 nan 0.000 0.431 10 V N 6.456 126.363 119.914 -0.011 0.000 2.479 10 V HA 0.171 4.302 4.120 0.019 0.000 0.281 10 V C 1.581 177.674 176.094 -0.002 0.000 1.031 10 V CA 0.933 63.232 62.300 -0.002 0.000 1.038 10 V CB 0.698 32.529 31.823 0.013 0.000 0.981 10 V HN 1.126 nan 8.190 nan 0.000 0.478 11 T N 1.319 115.870 114.554 -0.005 0.000 3.031 11 T HA 0.161 4.522 4.350 0.019 0.000 0.254 11 T C 0.363 175.063 174.700 -0.001 0.000 1.060 11 T CA 0.369 62.466 62.100 -0.005 0.000 1.135 11 T CB 0.132 68.994 68.868 -0.010 0.000 0.896 11 T HN 0.821 nan 8.240 nan 0.000 0.472 12 E N -0.022 120.179 120.200 0.001 0.000 2.390 12 E HA 0.606 4.967 4.350 0.019 0.000 0.280 12 E C -1.533 175.069 176.600 0.002 0.000 0.992 12 E CA -1.156 55.244 56.400 0.001 0.000 0.790 12 E CB 1.843 31.541 29.700 -0.004 0.000 1.248 12 E HN 0.268 nan 8.360 nan 0.000 0.447 13 M N 1.973 121.574 119.600 0.001 0.000 2.433 13 M HA 0.324 4.815 4.480 0.019 0.000 0.290 13 M C -2.212 174.081 176.300 -0.012 0.000 1.173 13 M CA -0.223 55.077 55.300 -0.000 0.000 0.905 13 M CB 2.578 35.185 32.600 0.011 0.000 1.692 13 M HN 0.747 nan 8.290 nan 0.000 0.462 14 Q N 2.705 122.492 119.800 -0.022 0.000 2.435 14 Q HA 0.699 5.050 4.340 0.019 0.000 0.282 14 Q C -2.257 173.713 176.000 -0.050 0.000 1.020 14 Q CA -1.030 54.749 55.803 -0.039 0.000 0.820 14 Q CB 2.641 31.347 28.738 -0.053 0.000 1.436 14 Q HN 0.626 nan 8.270 nan 0.000 0.395 15 V N 3.714 123.590 119.914 -0.063 0.000 2.555 15 V HA 0.712 4.844 4.120 0.019 0.000 0.302 15 V C -1.361 174.660 176.094 -0.122 0.000 1.038 15 V CA -0.732 61.523 62.300 -0.074 0.000 0.887 15 V CB 1.498 33.287 31.823 -0.056 0.000 0.991 15 V HN 0.837 nan 8.190 nan 0.000 0.434 16 I N 8.583 129.066 120.570 -0.146 0.000 2.476 16 I HA 0.424 4.606 4.170 0.019 0.000 0.281 16 I C -2.579 173.414 176.117 -0.206 0.000 1.040 16 I CA -1.857 59.310 61.300 -0.223 0.000 1.094 16 I CB 2.376 40.221 38.000 -0.259 0.000 1.219 16 I HN 0.478 nan 8.210 nan 0.000 0.450 17 P HA 0.264 nan 4.420 nan 0.000 0.275 17 P C -0.703 176.325 177.300 -0.453 0.000 1.227 17 P CA -0.133 62.653 63.100 -0.523 0.000 0.781 17 P CB 1.649 32.699 31.700 -1.083 0.000 0.906 18 V N -1.336 118.332 119.914 -0.410 0.000 3.159 18 V HA 0.983 5.114 4.120 0.019 0.000 0.308 18 V C -1.198 174.864 176.094 -0.054 0.000 1.190 18 V CA -1.438 60.757 62.300 -0.174 0.000 1.037 18 V CB 1.602 33.335 31.823 -0.151 0.000 1.060 18 V HN 0.734 nan 8.190 nan 0.000 0.437 19 A N 0.320 123.129 122.820 -0.018 0.000 2.475 19 A HA 1.057 5.388 4.320 0.019 0.000 0.301 19 A C -0.090 177.377 177.584 -0.195 0.000 1.059 19 A CA -0.108 51.851 52.037 -0.131 0.000 0.710 19 A CB 1.668 20.585 19.000 -0.139 0.000 1.288 19 A HN 2.168 nan 8.150 nan 0.000 0.408 20 G N -0.627 107.769 108.800 -0.675 0.000 3.042 20 G HA2 0.610 4.581 3.960 0.019 0.000 0.278 20 G HA3 0.610 4.581 3.960 0.019 0.000 0.278 20 G C -1.355 173.391 174.900 -0.258 0.000 1.371 20 G CA -0.626 44.219 45.100 -0.425 0.000 1.009 20 G HN 0.811 nan 8.290 nan 0.000 0.523 21 H N -0.541 118.700 119.070 0.286 0.000 2.473 21 H HA 0.603 5.170 4.556 0.019 0.000 0.327 21 H C -0.773 174.736 175.328 0.302 0.000 1.105 21 H CA -0.146 56.046 56.048 0.240 0.000 1.280 21 H CB 2.001 31.851 29.762 0.146 0.000 1.450 21 H HN 0.417 nan 8.280 nan 0.000 0.492 22 D N 0.153 120.716 120.400 0.272 0.000 2.523 22 D HA 0.398 5.050 4.640 0.019 0.000 0.236 22 D C -0.545 175.858 176.300 0.173 0.000 1.094 22 D CA -0.594 53.516 54.000 0.184 0.000 0.942 22 D CB 1.852 42.740 40.800 0.147 0.000 1.447 22 D HN 0.445 nan 8.370 nan 0.000 0.479 23 S N 0.381 116.105 115.700 0.039 0.000 2.672 23 S HA 0.263 4.745 4.470 0.019 0.000 0.276 23 S C 0.579 175.035 174.600 -0.240 0.000 1.207 23 S CA -0.682 57.493 58.200 -0.041 0.000 1.002 23 S CB 0.931 64.041 63.200 -0.150 0.000 0.998 23 S HN 0.573 nan 8.310 nan 0.000 0.542 24 M N 2.929 122.250 119.600 -0.464 0.000 3.763 24 M HA 0.168 4.660 4.480 0.019 0.000 0.183 24 M C -1.152 174.875 176.300 -0.455 0.000 1.544 24 M CA 0.055 55.024 55.300 -0.553 0.000 1.722 24 M CB -0.985 31.086 32.600 -0.881 0.000 1.155 24 M HN 0.427 nan 8.290 nan 0.000 0.528 25 L N 3.278 124.100 121.223 -0.669 0.000 2.462 25 L HA 0.147 4.498 4.340 0.019 0.000 0.272 25 L C 0.121 176.705 176.870 -0.478 0.000 1.166 25 L CA -0.168 54.118 54.840 -0.923 0.000 0.880 25 L CB 0.279 41.103 42.059 -2.058 0.000 1.142 25 L HN 0.478 nan 8.230 nan 0.000 0.473 26 M N 4.088 123.608 119.600 -0.133 0.000 2.249 26 M HA 0.331 4.822 4.480 0.019 0.000 0.351 26 M C -0.116 176.307 176.300 0.205 0.000 1.180 26 M CA -0.184 55.140 55.300 0.041 0.000 1.127 26 M CB 0.902 33.552 32.600 0.084 0.000 1.546 26 M HN 0.736 nan 8.290 nan 0.000 0.461 27 N N 0.265 119.084 118.700 0.197 0.000 3.106 27 N HA 0.353 5.104 4.740 0.019 0.000 0.253 27 N C -0.091 175.579 175.510 0.266 0.000 1.506 27 N CA -0.904 52.306 53.050 0.266 0.000 0.876 27 N CB 1.035 39.744 38.487 0.370 0.000 1.452 27 N HN 0.304 nan 8.380 nan 0.000 0.542 28 L N 0.315 121.716 121.223 0.296 0.000 2.079 28 L HA 0.027 4.378 4.340 0.019 0.000 0.210 28 L C 1.648 178.887 176.870 0.616 0.000 1.081 28 L CA 1.897 56.968 54.840 0.385 0.000 0.752 28 L CB -0.692 41.561 42.059 0.323 0.000 0.896 28 L HN 0.755 nan 8.230 nan 0.000 0.433 29 S N -0.541 115.448 115.700 0.482 0.000 2.515 29 S HA 0.293 4.775 4.470 0.019 0.000 0.231 29 S C 0.940 175.797 174.600 0.428 0.000 0.987 29 S CA 0.592 59.025 58.200 0.389 0.000 0.936 29 S CB -0.342 62.993 63.200 0.225 0.000 0.766 29 S HN 0.860 nan 8.310 nan 0.000 0.528 30 G N 0.482 109.412 108.800 0.217 0.000 2.204 30 G HA2 0.330 4.302 3.960 0.019 0.000 0.153 30 G HA3 0.330 4.302 3.960 0.019 0.000 0.153 30 G C -1.308 173.530 174.900 -0.104 0.000 1.295 30 G CA -0.403 44.560 45.100 -0.228 0.000 1.257 30 G HN 0.719 nan 8.290 nan 0.000 0.495 31 A N -0.161 122.604 122.820 -0.091 0.000 2.343 31 A HA 0.782 5.113 4.320 0.019 0.000 0.308 31 A C -0.204 177.446 177.584 0.110 0.000 1.092 31 A CA -0.360 51.671 52.037 -0.010 0.000 0.751 31 A CB 0.423 19.389 19.000 -0.056 0.000 1.203 31 A HN 0.816 nan 8.150 nan 0.000 0.452 32 H N 1.287 120.297 119.070 -0.101 0.000 3.001 32 H HA 0.240 4.807 4.556 0.018 0.000 0.334 32 H C 1.096 176.438 175.328 0.025 0.000 1.034 32 H CA 0.413 56.402 56.048 -0.098 0.000 1.420 32 H CB 0.966 30.604 29.762 -0.207 0.000 1.405 32 H HN 0.862 nan 8.280 nan 0.000 0.593 33 A N 5.081 127.943 122.820 0.070 0.000 2.327 33 A HA 0.089 4.420 4.320 0.019 0.000 0.255 33 A C -1.246 176.230 177.584 -0.180 0.000 1.099 33 A CA -1.251 50.758 52.037 -0.045 0.000 0.801 33 A CB -0.034 18.914 19.000 -0.088 0.000 1.062 33 A HN 0.549 nan 8.150 nan 0.000 0.496 34 P HA -0.010 nan 4.420 nan 0.000 0.222 34 P C -0.375 176.423 177.300 -0.837 0.000 1.147 34 P CA 1.214 63.727 63.100 -0.978 0.000 0.790 34 P CB -0.035 30.754 31.700 -1.519 0.000 0.780 35 F N -0.324 119.496 119.950 -0.218 0.000 2.532 35 F HA 0.477 5.015 4.527 0.018 0.000 0.321 35 F C 0.207 175.940 175.800 -0.112 0.000 1.089 35 F CA -1.607 56.252 58.000 -0.236 0.000 0.926 35 F CB 1.015 39.791 39.000 -0.373 0.000 1.168 35 F HN -0.262 nan 8.300 nan 0.000 0.459 36 F N -0.356 119.605 119.950 0.019 0.000 2.561 36 F HA 0.914 5.452 4.527 0.019 0.000 0.321 36 F C -0.446 175.370 175.800 0.026 0.000 1.065 36 F CA -1.029 56.931 58.000 -0.067 0.000 0.934 36 F CB 1.462 40.362 39.000 -0.167 0.000 1.215 36 F HN 0.504 nan 8.300 nan 0.000 0.471 37 T N 0.645 115.210 114.554 0.018 0.000 2.924 37 T HA 0.862 5.223 4.350 0.019 0.000 0.291 37 T C -0.704 174.063 174.700 0.111 0.000 1.045 37 T CA -0.995 61.126 62.100 0.035 0.000 1.015 37 T CB 2.140 71.127 68.868 0.197 0.000 1.103 37 T HN 0.810 nan 8.240 nan 0.000 0.496 38 R N 0.936 121.491 120.500 0.092 0.000 2.764 38 R HA 0.480 4.831 4.340 0.019 0.000 0.270 38 R C -1.438 174.868 176.300 0.010 0.000 1.014 38 R CA -0.823 55.350 56.100 0.121 0.000 0.904 38 R CB 1.616 32.101 30.300 0.309 0.000 1.236 38 R HN 0.830 nan 8.270 nan 0.000 0.466 39 N N 0.530 119.243 118.700 0.021 0.000 2.372 39 N HA 0.438 5.189 4.740 0.019 0.000 0.285 39 N C -0.752 174.761 175.510 0.005 0.000 1.008 39 N CA -0.571 52.461 53.050 -0.029 0.000 0.880 39 N CB 1.452 39.926 38.487 -0.022 0.000 1.239 39 N HN 0.237 nan 8.380 nan 0.000 0.484 40 I N 2.529 123.076 120.570 -0.038 0.000 2.359 40 I HA 0.358 4.539 4.170 0.019 0.000 0.294 40 I C -0.183 175.912 176.117 -0.037 0.000 0.987 40 I CA -0.886 60.395 61.300 -0.031 0.000 1.225 40 I CB 1.174 39.130 38.000 -0.075 0.000 1.366 40 I HN 0.194 nan 8.210 nan 0.000 0.466 41 V N 7.286 127.194 119.914 -0.011 0.000 2.435 41 V HA 0.529 4.660 4.120 0.019 0.000 0.290 41 V C 0.106 176.190 176.094 -0.017 0.000 1.030 41 V CA -0.541 61.753 62.300 -0.010 0.000 0.881 41 V CB 2.067 33.899 31.823 0.015 0.000 0.983 41 V HN 0.448 nan 8.190 nan 0.000 0.445 42 I N 5.839 126.395 120.570 -0.023 0.000 2.468 42 I HA 0.513 4.694 4.170 0.019 0.000 0.284 42 I C -0.795 175.315 176.117 -0.011 0.000 1.038 42 I CA -0.228 61.059 61.300 -0.022 0.000 1.083 42 I CB 1.655 39.634 38.000 -0.035 0.000 1.223 42 I HN 0.420 nan 8.210 nan 0.000 0.443 43 I N 5.892 126.461 120.570 -0.001 0.000 2.433 43 I HA 0.475 4.657 4.170 0.019 0.000 0.292 43 I C -0.229 175.895 176.117 0.011 0.000 1.001 43 I CA -0.708 60.597 61.300 0.007 0.000 1.119 43 I CB 1.909 39.918 38.000 0.015 0.000 1.289 43 I HN 0.483 nan 8.210 nan 0.000 0.438 44 K N 3.736 124.143 120.400 0.011 0.000 2.340 44 K HA 0.540 4.872 4.320 0.019 0.000 0.244 44 K C -1.467 175.140 176.600 0.012 0.000 0.973 44 K CA -0.846 55.452 56.287 0.018 0.000 0.828 44 K CB 2.291 34.797 32.500 0.011 0.000 1.226 44 K HN 0.679 nan 8.250 nan 0.000 0.437 45 D N -0.820 119.587 120.400 0.010 0.000 2.531 45 D HA 0.066 4.717 4.640 0.019 0.000 0.244 45 D C 0.435 176.709 176.300 -0.042 0.000 1.090 45 D CA -0.750 53.239 54.000 -0.019 0.000 0.989 45 D CB 0.493 41.274 40.800 -0.031 0.000 1.433 45 D HN 0.472 nan 8.370 nan 0.000 0.492 46 N N -0.119 118.548 118.700 -0.054 0.000 2.519 46 N HA -0.188 4.563 4.740 0.019 0.000 0.186 46 N C 0.839 176.293 175.510 -0.093 0.000 1.062 46 N CA 1.115 54.129 53.050 -0.060 0.000 0.910 46 N CB -0.396 38.061 38.487 -0.050 0.000 0.958 46 N HN 0.401 nan 8.380 nan 0.000 0.445 47 S N -1.384 114.230 115.700 -0.143 0.000 2.701 47 S HA 0.306 4.787 4.470 0.019 0.000 0.220 47 S C 1.273 175.681 174.600 -0.319 0.000 0.954 47 S CA 0.192 58.253 58.200 -0.231 0.000 0.936 47 S CB -0.839 62.194 63.200 -0.279 0.000 0.777 47 S HN 0.586 nan 8.310 nan 0.000 0.518 48 G N 0.593 109.298 108.800 -0.158 0.000 2.143 48 G HA2 -0.236 3.736 3.960 0.019 0.000 0.248 48 G HA3 -0.236 3.736 3.960 0.019 0.000 0.248 48 G C -0.118 174.839 174.900 0.095 0.000 0.991 48 G CA 0.344 45.409 45.100 -0.058 0.000 0.689 48 G HN 0.757 nan 8.290 nan 0.000 0.522 49 H N -0.582 118.489 119.070 0.002 0.000 2.616 49 H HA 0.667 5.234 4.556 0.019 0.000 0.353 49 H C -0.389 174.935 175.328 -0.007 0.000 1.170 49 H CA -0.423 55.626 56.048 0.001 0.000 1.212 49 H CB 1.870 31.637 29.762 0.009 0.000 1.653 49 H HN 0.145 nan 8.280 nan 0.000 0.537 50 T N 1.344 115.968 114.554 0.117 0.000 2.848 50 T HA 0.414 4.775 4.350 0.019 0.000 0.285 50 T C -0.038 174.668 174.700 0.009 0.000 0.995 50 T CA -0.857 61.269 62.100 0.043 0.000 0.970 50 T CB 1.483 70.362 68.868 0.018 0.000 0.976 50 T HN 0.755 nan 8.240 nan 0.000 0.441 51 G N 1.235 110.037 108.800 0.003 0.000 2.448 51 G HA2 0.735 4.706 3.960 0.019 0.000 0.324 51 G HA3 0.735 4.706 3.960 0.019 0.000 0.324 51 G C -0.665 174.225 174.900 -0.017 0.000 1.203 51 G CA -0.788 44.302 45.100 -0.016 0.000 0.954 51 G HN 0.874 nan 8.290 nan 0.000 0.480 52 V N -0.642 119.257 119.914 -0.026 0.000 3.040 52 V HA 1.057 5.188 4.120 0.019 0.000 0.312 52 V C 0.137 176.222 176.094 -0.014 0.000 1.115 52 V CA -0.357 61.929 62.300 -0.022 0.000 0.998 52 V CB 1.668 33.471 31.823 -0.033 0.000 1.042 52 V HN 1.392 nan 8.190 nan 0.000 0.433 53 G N 0.986 109.788 108.800 0.004 0.000 2.672 53 G HA2 0.711 4.683 3.960 0.019 0.000 0.292 53 G HA3 0.711 4.683 3.960 0.019 0.000 0.292 53 G C -1.753 173.183 174.900 0.060 0.000 1.375 53 G CA -0.514 44.606 45.100 0.034 0.000 0.890 53 G HN 1.170 nan 8.290 nan 0.000 0.476 54 E N -0.367 119.904 120.200 0.119 0.000 2.321 54 E HA 0.618 4.979 4.350 0.019 0.000 0.278 54 E C -0.890 175.861 176.600 0.251 0.000 0.902 54 E CA -0.801 55.697 56.400 0.163 0.000 0.758 54 E CB 2.127 31.947 29.700 0.200 0.000 1.213 54 E HN 0.705 nan 8.360 nan 0.000 0.426 55 I N -1.054 119.633 120.570 0.196 0.000 3.352 55 I HA 0.621 4.802 4.170 0.019 0.000 0.316 55 I C -2.721 173.428 176.117 0.052 0.000 1.214 55 I CA -3.238 58.184 61.300 0.203 0.000 0.934 55 I CB 1.702 39.833 38.000 0.219 0.000 1.310 55 I HN 0.267 nan 8.210 nan 0.000 0.475 56 P HA 0.098 nan 4.420 nan 0.000 0.265 56 P C -0.001 177.273 177.300 -0.044 0.000 1.187 56 P CA 0.327 63.349 63.100 -0.129 0.000 0.766 56 P CB 0.342 31.834 31.700 -0.347 0.000 0.820 57 G N 1.058 109.858 108.800 0.001 0.000 2.621 57 G HA2 0.555 4.527 3.960 0.019 0.000 0.271 57 G HA3 0.555 4.527 3.960 0.019 0.000 0.271 57 G C -0.083 174.850 174.900 0.054 0.000 1.236 57 G CA -0.126 44.997 45.100 0.038 0.000 0.958 57 G HN 0.814 nan 8.290 nan 0.000 0.512 58 G N -1.272 107.592 108.800 0.106 0.000 2.535 58 G HA2 0.192 4.163 3.960 0.019 0.000 0.662 58 G HA3 0.192 4.163 3.960 0.019 0.000 0.662 58 G C 0.146 175.111 174.900 0.108 0.000 1.417 58 G CA 0.508 45.673 45.100 0.109 0.000 0.866 58 G HN 0.809 nan 8.290 nan 0.000 0.647 59 E N 0.863 121.131 120.200 0.114 0.000 2.150 59 E HA -0.024 4.337 4.350 0.019 0.000 0.193 59 E C 2.685 179.316 176.600 0.051 0.000 0.985 59 E CA 2.854 59.310 56.400 0.094 0.000 0.814 59 E CB -0.077 29.676 29.700 0.088 0.000 0.752 59 E HN 1.024 nan 8.360 nan 0.000 0.466 60 K N 0.819 121.248 120.400 0.048 0.000 2.057 60 K HA -0.075 4.256 4.320 0.019 0.000 0.207 60 K C 2.203 178.810 176.600 0.013 0.000 1.049 60 K CA 1.610 57.916 56.287 0.031 0.000 0.931 60 K CB -1.048 31.479 32.500 0.044 0.000 0.714 60 K HN 0.292 nan 8.250 nan 0.000 0.440 61 I N -0.074 120.516 120.570 0.035 0.000 2.142 61 I HA -0.250 3.932 4.170 0.019 0.000 0.240 61 I C 2.957 179.068 176.117 -0.009 0.000 1.078 61 I CA 1.435 62.752 61.300 0.029 0.000 1.343 61 I CB -0.159 37.879 38.000 0.064 0.000 1.046 61 I HN 0.378 nan 8.210 nan 0.000 0.405 62 R N 1.212 121.711 120.500 -0.001 0.000 2.096 62 R HA -0.274 4.077 4.340 0.019 0.000 0.240 62 R C 2.315 178.593 176.300 -0.036 0.000 1.139 62 R CA 2.058 58.146 56.100 -0.020 0.000 0.952 62 R CB -0.164 30.130 30.300 -0.009 0.000 0.854 62 R HN 0.074 nan 8.270 nan 0.000 0.436 63 K N -0.131 120.251 120.400 -0.030 0.000 2.057 63 K HA -0.046 4.285 4.320 0.019 0.000 0.206 63 K C 1.845 178.377 176.600 -0.113 0.000 1.050 63 K CA 2.183 58.444 56.287 -0.043 0.000 0.935 63 K CB -0.444 32.046 32.500 -0.016 0.000 0.715 63 K HN 0.170 nan 8.250 nan 0.000 0.439 64 T N 1.296 115.746 114.554 -0.174 0.000 2.788 64 T HA -0.097 4.264 4.350 0.019 0.000 0.268 64 T C 1.762 176.221 174.700 -0.402 0.000 1.044 64 T CA 1.370 63.228 62.100 -0.402 0.000 1.139 64 T CB -0.202 68.423 68.868 -0.405 0.000 0.867 64 T HN 0.100 nan 8.240 nan 0.000 0.454 65 L N 0.615 121.720 121.223 -0.197 0.000 2.017 65 L HA -0.108 4.243 4.340 0.019 0.000 0.208 65 L C 2.889 179.707 176.870 -0.086 0.000 1.073 65 L CA 1.525 56.294 54.840 -0.117 0.000 0.745 65 L CB -0.409 41.618 42.059 -0.054 0.000 0.894 65 L HN 0.307 nan 8.230 nan 0.000 0.432 66 E N -0.069 120.088 120.200 -0.072 0.000 2.118 66 E HA -0.261 4.100 4.350 0.019 0.000 0.195 66 E C 1.541 178.130 176.600 -0.018 0.000 0.992 66 E CA 1.520 57.898 56.400 -0.036 0.000 0.804 66 E CB 0.091 29.776 29.700 -0.025 0.000 0.741 66 E HN 0.469 nan 8.360 nan 0.000 0.458 67 D N -0.181 120.187 120.400 -0.053 0.000 2.219 67 D HA -0.092 4.559 4.640 0.019 0.000 0.205 67 D C 1.566 177.956 176.300 0.150 0.000 0.970 67 D CA 1.001 55.023 54.000 0.036 0.000 0.851 67 D CB -0.068 40.758 40.800 0.042 0.000 0.943 67 D HN 0.245 nan 8.370 nan 0.000 0.488 68 A N 0.440 123.294 122.820 0.057 0.000 2.119 68 A HA -0.003 4.328 4.320 0.019 0.000 0.216 68 A C 2.198 179.869 177.584 0.146 0.000 1.152 68 A CA 0.038 52.209 52.037 0.223 0.000 0.708 68 A CB -0.461 18.645 19.000 0.176 0.000 0.805 68 A HN 0.142 nan 8.150 nan 0.000 0.460 69 I N 0.779 121.398 120.570 0.081 0.000 2.093 69 I HA -0.282 3.899 4.170 0.019 0.000 0.239 69 I C -0.399 175.756 176.117 0.063 0.000 1.026 69 I CA 2.202 63.537 61.300 0.058 0.000 1.295 69 I CB -1.300 36.720 38.000 0.034 0.000 1.007 69 I HN 0.255 nan 8.210 nan 0.000 0.401 70 P HA -0.132 nan 4.420 nan 0.000 0.225 70 P C 1.657 178.991 177.300 0.057 0.000 1.148 70 P CA 1.439 64.572 63.100 0.054 0.000 0.779 70 P CB -0.159 31.572 31.700 0.052 0.000 0.780 71 L N -1.837 119.434 121.223 0.080 0.000 2.492 71 L HA 0.004 4.355 4.340 0.019 0.000 0.223 71 L C 2.087 178.995 176.870 0.063 0.000 1.132 71 L CA 0.570 55.453 54.840 0.071 0.000 0.850 71 L CB -0.255 41.865 42.059 0.102 0.000 0.966 71 L HN -0.111 nan 8.230 nan 0.000 0.454 72 V N -1.494 118.459 119.914 0.065 0.000 2.627 72 V HA 0.056 4.187 4.120 0.019 0.000 0.239 72 V C 1.205 177.324 176.094 0.042 0.000 1.077 72 V CA 0.025 62.360 62.300 0.058 0.000 1.103 72 V CB 0.724 32.584 31.823 0.062 0.000 0.802 72 V HN -0.067 nan 8.190 nan 0.000 0.482 73 V N 1.642 121.577 119.914 0.035 0.000 2.901 73 V HA 0.349 4.481 4.120 0.019 0.000 0.307 73 V C 1.616 177.721 176.094 0.020 0.000 1.084 73 V CA 1.645 63.959 62.300 0.024 0.000 1.184 73 V CB 0.016 31.851 31.823 0.020 0.000 0.941 73 V HN 0.800 nan 8.190 nan 0.000 0.493 74 G N 3.074 111.882 108.800 0.012 0.000 2.234 74 G HA2 -0.217 3.754 3.960 0.019 0.000 0.260 74 G HA3 -0.217 3.754 3.960 0.019 0.000 0.260 74 G C 0.262 175.167 174.900 0.009 0.000 0.987 74 G CA 0.140 45.245 45.100 0.008 0.000 0.625 74 G HN 0.551 nan 8.290 nan 0.000 0.532 75 K N 1.771 122.180 120.400 0.016 0.000 2.185 75 K HA 0.570 4.901 4.320 0.019 0.000 0.271 75 K C 0.961 177.570 176.600 0.015 0.000 1.013 75 K CA 0.333 56.632 56.287 0.021 0.000 0.943 75 K CB 0.920 33.441 32.500 0.035 0.000 0.998 75 K HN 0.526 nan 8.250 nan 0.000 0.468 76 T N -1.432 113.131 114.554 0.014 0.000 2.899 76 T HA 0.286 4.647 4.350 0.019 0.000 0.284 76 T C 1.778 176.492 174.700 0.023 0.000 1.004 76 T CA -0.774 61.325 62.100 -0.002 0.000 1.043 76 T CB 0.487 69.349 68.868 -0.010 0.000 1.013 76 T HN 0.415 nan 8.240 nan 0.000 0.518 77 L N 1.405 122.622 121.223 -0.010 0.000 2.129 77 L HA 0.030 4.382 4.340 0.019 0.000 0.212 77 L C 2.928 179.878 176.870 0.133 0.000 1.087 77 L CA 1.552 56.408 54.840 0.026 0.000 0.757 77 L CB -1.195 40.832 42.059 -0.054 0.000 0.896 77 L HN 0.959 nan 8.230 nan 0.000 0.434 78 G N -0.438 108.423 108.800 0.101 0.000 2.509 78 G HA2 -0.172 3.800 3.960 0.019 0.000 0.218 78 G HA3 -0.172 3.800 3.960 0.019 0.000 0.218 78 G C 1.369 176.361 174.900 0.153 0.000 1.124 78 G CA 0.215 45.407 45.100 0.153 0.000 0.776 78 G HN 0.461 nan 8.290 nan 0.000 0.547 79 E N -0.263 120.005 120.200 0.114 0.000 2.502 79 E HA -0.009 4.353 4.350 0.019 0.000 0.194 79 E C 1.740 178.369 176.600 0.049 0.000 1.062 79 E CA -0.035 56.400 56.400 0.057 0.000 0.867 79 E CB -0.175 29.549 29.700 0.040 0.000 0.888 79 E HN 0.803 nan 8.360 nan 0.000 0.510 80 Y N 1.667 121.976 120.300 0.015 0.000 2.132 80 Y HA -0.338 4.223 4.550 0.019 0.000 0.280 80 Y C 1.706 177.623 175.900 0.029 0.000 1.193 80 Y CA 1.593 59.706 58.100 0.022 0.000 1.157 80 Y CB -0.333 38.141 38.460 0.023 0.000 0.966 80 Y HN -0.163 nan 8.280 nan 0.000 0.511 81 K N 0.141 120.014 120.400 -0.879 0.000 2.097 81 K HA -0.115 4.216 4.320 0.019 0.000 0.205 81 K C 1.700 178.165 176.600 -0.225 0.000 1.050 81 K CA 1.250 57.182 56.287 -0.591 0.000 0.938 81 K CB -0.257 31.906 32.500 -0.562 0.000 0.718 81 K HN 0.397 nan 8.250 nan 0.000 0.442 82 N N 0.855 119.461 118.700 -0.157 0.000 2.216 82 N HA -0.095 4.656 4.740 0.019 0.000 0.183 82 N C 1.931 177.420 175.510 -0.035 0.000 1.017 82 N CA 0.758 53.763 53.050 -0.075 0.000 0.861 82 N CB -0.313 38.144 38.487 -0.051 0.000 0.986 82 N HN -0.072 nan 8.380 nan 0.000 0.428 83 V N 1.944 121.847 119.914 -0.018 0.000 2.261 83 V HA -0.181 3.950 4.120 0.019 0.000 0.246 83 V C 2.400 178.518 176.094 0.041 0.000 1.047 83 V CA 1.262 63.577 62.300 0.026 0.000 1.015 83 V CB -0.582 31.276 31.823 0.057 0.000 0.642 83 V HN 0.227 nan 8.190 nan 0.000 0.446 84 L N -0.480 120.764 121.223 0.034 0.000 2.079 84 L HA -0.201 4.150 4.340 0.019 0.000 0.210 84 L C 2.593 179.491 176.870 0.048 0.000 1.081 84 L CA 1.977 56.852 54.840 0.060 0.000 0.752 84 L CB -1.029 41.067 42.059 0.061 0.000 0.896 84 L HN 0.343 nan 8.230 nan 0.000 0.433 85 T N 0.032 114.592 114.554 0.011 0.000 2.821 85 T HA -0.143 4.219 4.350 0.019 0.000 0.267 85 T C 1.789 176.497 174.700 0.014 0.000 1.046 85 T CA 1.055 63.161 62.100 0.010 0.000 1.139 85 T CB -0.114 68.746 68.868 -0.013 0.000 0.871 85 T HN 0.113 nan 8.240 nan 0.000 0.454 86 L N 1.256 122.485 121.223 0.010 0.000 1.976 86 L HA -0.031 4.320 4.340 0.019 0.000 0.209 86 L C 2.462 179.335 176.870 0.006 0.000 1.071 86 L CA 1.591 56.430 54.840 -0.003 0.000 0.746 86 L CB -0.939 41.121 42.059 0.001 0.000 0.890 86 L HN 0.047 nan 8.230 nan 0.000 0.432 87 V N 0.301 120.259 119.914 0.074 0.000 2.250 87 V HA -0.396 3.735 4.120 0.019 0.000 0.250 87 V C 2.810 179.024 176.094 0.199 0.000 1.060 87 V CA 2.414 64.827 62.300 0.189 0.000 1.030 87 V CB -0.813 31.144 31.823 0.223 0.000 0.643 87 V HN 0.543 nan 8.190 nan 0.000 0.445 88 R N -0.050 120.532 120.500 0.137 0.000 2.094 88 R HA -0.222 4.129 4.340 0.019 0.000 0.239 88 R C 2.268 178.612 176.300 0.074 0.000 1.137 88 R CA 2.225 58.397 56.100 0.121 0.000 0.943 88 R CB -0.376 29.975 30.300 0.085 0.000 0.850 88 R HN 0.578 nan 8.270 nan 0.000 0.433 89 N N -0.362 118.349 118.700 0.018 0.000 2.120 89 N HA -0.117 4.635 4.740 0.019 0.000 0.188 89 N C 1.701 177.152 175.510 -0.098 0.000 1.024 89 N CA 1.904 54.938 53.050 -0.027 0.000 0.852 89 N CB -0.691 37.774 38.487 -0.037 0.000 1.003 89 N HN 0.239 nan 8.380 nan 0.000 0.424 90 T N 0.146 114.576 114.554 -0.207 0.000 2.759 90 T HA -0.073 4.288 4.350 0.019 0.000 0.269 90 T C 0.672 174.974 174.700 -0.663 0.000 1.042 90 T CA 1.032 62.823 62.100 -0.515 0.000 1.140 90 T CB -0.184 68.218 68.868 -0.777 0.000 0.864 90 T HN 0.185 nan 8.240 nan 0.000 0.455 91 F N -0.035 119.928 119.950 0.021 0.000 2.791 91 F HA 0.595 5.133 4.527 0.018 0.000 0.308 91 F C 1.535 177.347 175.800 0.020 0.000 1.138 91 F CA -1.121 56.893 58.000 0.023 0.000 1.294 91 F CB -0.297 38.721 39.000 0.030 0.000 0.975 91 F HN 0.032 nan 8.300 nan 0.000 0.512 92 A N 0.226 123.116 122.820 0.118 0.000 2.119 92 A HA -0.148 4.184 4.320 0.019 0.000 0.217 92 A C 2.187 179.812 177.584 0.069 0.000 1.153 92 A CA 1.566 53.654 52.037 0.085 0.000 0.692 92 A CB -0.584 18.445 19.000 0.047 0.000 0.799 92 A HN 0.518 nan 8.150 nan 0.000 0.458 93 D N 0.359 120.801 120.400 0.072 0.000 2.178 93 D HA -0.236 4.416 4.640 0.019 0.000 0.201 93 D C 1.538 177.874 176.300 0.061 0.000 0.980 93 D CA 1.162 55.196 54.000 0.057 0.000 0.842 93 D CB -0.462 40.372 40.800 0.057 0.000 0.948 93 D HN 0.545 nan 8.370 nan 0.000 0.472 94 R N 0.381 120.932 120.500 0.085 0.000 2.316 94 R HA 0.011 4.362 4.340 0.019 0.000 0.202 94 R C -0.038 176.289 176.300 0.046 0.000 1.029 94 R CA 0.693 56.836 56.100 0.072 0.000 1.018 94 R CB 0.062 30.417 30.300 0.092 0.000 0.888 94 R HN 0.146 nan 8.270 nan 0.000 0.471 95 D N 0.038 120.459 120.400 0.033 0.000 3.008 95 D HA 0.196 4.848 4.640 0.019 0.000 0.312 95 D C 0.641 176.939 176.300 -0.002 0.000 1.361 95 D CA -0.157 53.849 54.000 0.009 0.000 0.858 95 D CB 0.922 41.718 40.800 -0.007 0.000 1.098 95 D HN 0.071 nan 8.370 nan 0.000 0.482 96 A N 0.345 123.169 122.820 0.006 0.000 1.908 96 A HA -0.034 4.298 4.320 0.019 0.000 0.218 96 A C 2.174 179.752 177.584 -0.010 0.000 1.181 96 A CA 1.742 53.780 52.037 0.001 0.000 0.627 96 A CB -0.584 18.421 19.000 0.007 0.000 0.818 96 A HN 0.384 nan 8.150 nan 0.000 0.445 97 G N -1.739 107.053 108.800 -0.014 0.000 2.813 97 G HA2 0.404 4.376 3.960 0.019 0.000 0.209 97 G HA3 0.404 4.376 3.960 0.019 0.000 0.209 97 G C 1.115 175.990 174.900 -0.042 0.000 1.150 97 G CA 0.685 45.771 45.100 -0.024 0.000 0.785 97 G HN 1.580 nan 8.290 nan 0.000 0.535 98 G N 0.189 108.961 108.800 -0.048 0.000 2.569 98 G HA2 -0.352 3.619 3.960 0.019 0.000 0.259 98 G HA3 -0.352 3.619 3.960 0.019 0.000 0.259 98 G C 1.033 175.869 174.900 -0.106 0.000 1.263 98 G CA 0.505 45.559 45.100 -0.076 0.000 0.928 98 G HN 0.472 nan 8.290 nan 0.000 0.572 99 R N 0.810 121.221 120.500 -0.150 0.000 2.080 99 R HA 0.201 4.552 4.340 0.019 0.000 0.236 99 R C 1.643 177.833 176.300 -0.183 0.000 1.137 99 R CA 2.894 58.871 56.100 -0.205 0.000 0.943 99 R CB -0.836 29.300 30.300 -0.272 0.000 0.846 99 R HN 2.680 nan 8.270 nan 0.000 0.431 100 G N -1.455 107.256 108.800 -0.149 0.000 2.483 100 G HA2 -0.178 3.793 3.960 0.019 0.000 0.521 100 G HA3 -0.178 3.793 3.960 0.019 0.000 0.521 100 G C -0.034 174.785 174.900 -0.134 0.000 1.278 100 G CA -0.221 44.792 45.100 -0.145 0.000 0.965 100 G HN 0.218 nan 8.290 nan 0.000 0.504 101 L N 0.624 121.781 121.223 -0.110 0.000 2.766 101 L HA 0.243 4.594 4.340 0.019 0.000 0.242 101 L C 1.396 178.257 176.870 -0.016 0.000 1.136 101 L CA -0.295 54.540 54.840 -0.008 0.000 0.933 101 L CB 0.007 42.134 42.059 0.114 0.000 1.241 101 L HN 0.457 nan 8.230 nan 0.000 0.522 102 Q N 0.443 120.033 119.800 -0.351 0.000 2.631 102 Q HA 0.025 4.376 4.340 0.019 0.000 0.210 102 Q C 1.537 177.345 176.000 -0.320 0.000 1.094 102 Q CA 0.830 56.253 55.803 -0.634 0.000 1.055 102 Q CB 0.342 28.262 28.738 -1.364 0.000 1.261 102 Q HN 0.231 nan 8.270 nan 0.000 0.615 103 T N -2.869 111.592 114.554 -0.156 0.000 3.023 103 T HA 0.036 4.398 4.350 0.019 0.000 0.266 103 T C 0.824 175.617 174.700 0.155 0.000 1.093 103 T CA 0.477 62.642 62.100 0.109 0.000 1.129 103 T CB -0.277 68.767 68.868 0.292 0.000 0.899 103 T HN 0.432 nan 8.240 nan 0.000 0.491 104 F N 0.244 120.211 119.950 0.030 0.000 2.440 104 F HA 0.693 5.232 4.527 0.019 0.000 0.328 104 F C -0.119 175.650 175.800 -0.052 0.000 1.070 104 F CA -1.924 56.097 58.000 0.035 0.000 1.011 104 F CB 0.657 39.677 39.000 0.033 0.000 1.226 104 F HN -0.224 nan 8.300 nan 0.000 0.491 105 D N 2.000 122.432 120.400 0.054 0.000 2.312 105 D HA 0.185 4.836 4.640 0.019 0.000 0.252 105 D C 0.426 176.769 176.300 0.072 0.000 1.150 105 D CA -0.008 53.931 54.000 -0.102 0.000 0.870 105 D CB 1.337 41.987 40.800 -0.251 0.000 1.153 105 D HN 0.705 nan 8.370 nan 0.000 0.457 106 L N 3.427 124.623 121.223 -0.046 0.000 2.629 106 L HA 0.175 4.526 4.340 0.019 0.000 0.230 106 L C 1.227 178.138 176.870 0.068 0.000 1.151 106 L CA -0.121 54.738 54.840 0.032 0.000 0.924 106 L CB -0.016 42.011 42.059 -0.052 0.000 1.137 106 L HN 0.070 nan 8.230 nan 0.000 0.457 107 R N -0.673 119.855 120.500 0.048 0.000 2.679 107 R HA 0.166 4.517 4.340 0.019 0.000 0.269 107 R C 0.872 177.244 176.300 0.119 0.000 1.076 107 R CA 0.170 56.264 56.100 -0.009 0.000 1.160 107 R CB 0.704 30.907 30.300 -0.160 0.000 1.054 107 R HN -0.064 nan 8.270 nan 0.000 0.507 108 T N -0.415 114.178 114.554 0.066 0.000 3.234 108 T HA -0.032 4.330 4.350 0.019 0.000 0.235 108 T C 1.665 176.417 174.700 0.087 0.000 0.971 108 T CA 0.685 62.856 62.100 0.120 0.000 1.292 108 T CB -0.046 68.867 68.868 0.075 0.000 0.994 108 T HN 0.554 nan 8.240 nan 0.000 0.412 109 T N 2.840 117.421 114.554 0.046 0.000 2.720 109 T HA -0.065 4.297 4.350 0.019 0.000 0.268 109 T C 1.939 176.673 174.700 0.058 0.000 1.037 109 T CA 0.876 63.013 62.100 0.062 0.000 1.144 109 T CB -0.413 68.520 68.868 0.109 0.000 0.864 109 T HN 0.050 nan 8.240 nan 0.000 0.444 110 I N 1.409 121.973 120.570 -0.011 0.000 2.118 110 I HA -0.210 3.971 4.170 0.019 0.000 0.241 110 I C 2.122 178.262 176.117 0.038 0.000 1.070 110 I CA 1.451 62.736 61.300 -0.025 0.000 1.327 110 I CB -0.654 37.270 38.000 -0.126 0.000 1.034 110 I HN 0.400 nan 8.210 nan 0.000 0.405 111 H N -1.498 117.661 119.070 0.148 0.000 2.387 111 H HA -0.115 4.453 4.556 0.019 0.000 0.299 111 H C 2.291 177.694 175.328 0.126 0.000 1.090 111 H CA 1.514 57.663 56.048 0.168 0.000 1.332 111 H CB -0.253 29.610 29.762 0.170 0.000 1.386 111 H HN 0.206 nan 8.280 nan 0.000 0.516 112 V N 0.231 120.264 119.914 0.199 0.000 2.295 112 V HA -0.248 3.883 4.120 0.019 0.000 0.246 112 V C 2.381 178.545 176.094 0.115 0.000 1.049 112 V CA 1.512 63.879 62.300 0.112 0.000 1.024 112 V CB -0.428 31.407 31.823 0.020 0.000 0.648 112 V HN 0.269 nan 8.190 nan 0.000 0.447 113 V N 0.056 120.045 119.914 0.124 0.000 2.287 113 V HA -0.306 3.825 4.120 0.019 0.000 0.248 113 V C 2.591 178.765 176.094 0.132 0.000 1.053 113 V CA 2.719 65.095 62.300 0.127 0.000 1.027 113 V CB -1.153 30.744 31.823 0.123 0.000 0.646 113 V HN 0.655 nan 8.190 nan 0.000 0.447 114 T N 0.367 115.011 114.554 0.150 0.000 2.699 114 T HA -0.203 4.158 4.350 0.019 0.000 0.268 114 T C 1.894 176.671 174.700 0.129 0.000 1.036 114 T CA 1.700 63.889 62.100 0.148 0.000 1.147 114 T CB -0.811 68.161 68.868 0.174 0.000 0.862 114 T HN 0.638 nan 8.240 nan 0.000 0.446 115 G N 1.193 110.078 108.800 0.141 0.000 2.421 115 G HA2 -0.136 3.835 3.960 0.019 0.000 0.216 115 G HA3 -0.136 3.835 3.960 0.019 0.000 0.216 115 G C 1.545 176.493 174.900 0.081 0.000 1.171 115 G CA 0.569 45.735 45.100 0.111 0.000 0.775 115 G HN 0.508 nan 8.290 nan 0.000 0.543 116 I N 0.310 120.932 120.570 0.086 0.000 2.252 116 I HA -0.116 4.065 4.170 0.019 0.000 0.245 116 I C 2.638 178.811 176.117 0.093 0.000 1.102 116 I CA 1.251 62.600 61.300 0.082 0.000 1.385 116 I CB -0.260 37.796 38.000 0.094 0.000 1.064 116 I HN 0.306 nan 8.210 nan 0.000 0.414 117 E N 1.464 121.732 120.200 0.112 0.000 2.038 117 E HA -0.284 4.077 4.350 0.019 0.000 0.195 117 E C 2.298 178.943 176.600 0.074 0.000 1.000 117 E CA 1.639 58.117 56.400 0.130 0.000 0.803 117 E CB -0.048 29.735 29.700 0.138 0.000 0.750 117 E HN 0.469 nan 8.360 nan 0.000 0.448 118 A N 1.194 124.045 122.820 0.052 0.000 1.883 118 A HA -0.177 4.154 4.320 0.019 0.000 0.217 118 A C 2.406 179.983 177.584 -0.011 0.000 1.186 118 A CA 2.251 54.295 52.037 0.012 0.000 0.624 118 A CB -0.904 18.104 19.000 0.013 0.000 0.822 118 A HN 0.441 nan 8.150 nan 0.000 0.444 119 A N -1.518 121.306 122.820 0.007 0.000 1.930 119 A HA -0.062 4.269 4.320 0.019 0.000 0.217 119 A C 2.143 179.718 177.584 -0.015 0.000 1.175 119 A CA 1.933 53.967 52.037 -0.004 0.000 0.627 119 A CB -0.424 18.582 19.000 0.009 0.000 0.815 119 A HN 0.414 nan 8.150 nan 0.000 0.443 120 M N -0.455 119.144 119.600 -0.001 0.000 2.132 120 M HA 0.034 4.525 4.480 0.019 0.000 0.263 120 M C 2.089 178.303 176.300 -0.145 0.000 1.065 120 M CA 1.159 56.446 55.300 -0.022 0.000 1.122 120 M CB -1.336 31.309 32.600 0.075 0.000 1.365 120 M HN 0.387 nan 8.290 nan 0.000 0.411 121 L N -0.456 120.671 121.223 -0.159 0.000 2.093 121 L HA -0.218 4.133 4.340 0.019 0.000 0.208 121 L C 2.229 178.998 176.870 -0.169 0.000 1.085 121 L CA 1.031 55.735 54.840 -0.227 0.000 0.755 121 L CB -0.659 41.309 42.059 -0.152 0.000 0.904 121 L HN 0.246 nan 8.230 nan 0.000 0.435 122 D N 0.457 120.785 120.400 -0.119 0.000 2.084 122 D HA -0.180 4.471 4.640 0.019 0.000 0.194 122 D C 2.323 178.574 176.300 -0.081 0.000 0.990 122 D CA 1.396 55.333 54.000 -0.106 0.000 0.826 122 D CB -0.038 40.716 40.800 -0.076 0.000 0.971 122 D HN 0.174 nan 8.370 nan 0.000 0.453 123 L N -0.127 121.065 121.223 -0.050 0.000 2.046 123 L HA -0.172 4.180 4.340 0.019 0.000 0.208 123 L C 2.594 179.478 176.870 0.023 0.000 1.077 123 L CA 0.610 55.454 54.840 0.006 0.000 0.747 123 L CB -0.412 41.656 42.059 0.015 0.000 0.896 123 L HN 0.161 nan 8.230 nan 0.000 0.432 124 L N 0.102 121.290 121.223 -0.058 0.000 2.083 124 L HA -0.070 4.281 4.340 0.019 0.000 0.209 124 L C 2.344 179.208 176.870 -0.011 0.000 1.083 124 L CA 1.977 56.785 54.840 -0.054 0.000 0.752 124 L CB -0.913 41.000 42.059 -0.243 0.000 0.899 124 L HN 0.135 nan 8.230 nan 0.000 0.433 125 G N -1.558 107.201 108.800 -0.070 0.000 2.418 125 G HA2 -0.260 3.712 3.960 0.019 0.000 0.217 125 G HA3 -0.260 3.712 3.960 0.019 0.000 0.217 125 G C 1.468 176.345 174.900 -0.039 0.000 1.158 125 G CA 0.710 45.766 45.100 -0.073 0.000 0.771 125 G HN 0.514 nan 8.290 nan 0.000 0.545 126 Q N -0.873 118.911 119.800 -0.027 0.000 2.119 126 Q HA -0.098 4.253 4.340 0.019 0.000 0.201 126 Q C 2.278 178.340 176.000 0.104 0.000 0.972 126 Q CA 1.356 57.136 55.803 -0.038 0.000 0.847 126 Q CB -0.181 28.451 28.738 -0.175 0.000 0.903 126 Q HN 0.716 nan 8.270 nan 0.000 0.433 127 H N 0.551 119.677 119.070 0.092 0.000 2.357 127 H HA -0.017 4.550 4.556 0.018 0.000 0.301 127 H C 1.474 176.842 175.328 0.067 0.000 1.082 127 H CA 1.325 57.441 56.048 0.115 0.000 1.342 127 H CB -0.014 29.791 29.762 0.072 0.000 1.389 127 H HN 0.104 nan 8.280 nan 0.000 0.511 128 L N -0.392 120.806 121.223 -0.041 0.000 2.599 128 L HA 0.167 4.519 4.340 0.019 0.000 0.230 128 L C 1.459 178.283 176.870 -0.076 0.000 1.141 128 L CA 0.441 55.216 54.840 -0.108 0.000 0.877 128 L CB -0.164 41.881 42.059 -0.024 0.000 1.009 128 L HN 0.633 nan 8.230 nan 0.000 0.447 129 G N 1.269 110.037 108.800 -0.052 0.000 2.225 129 G HA2 -0.254 3.718 3.960 0.019 0.000 0.267 129 G HA3 -0.254 3.718 3.960 0.019 0.000 0.267 129 G C 0.172 175.050 174.900 -0.035 0.000 1.024 129 G CA 0.510 45.586 45.100 -0.040 0.000 0.784 129 G HN 0.322 nan 8.290 nan 0.000 0.507 130 V N -2.890 117.001 119.914 -0.038 0.000 3.074 130 V HA 0.780 4.911 4.120 0.019 0.000 0.314 130 V C 0.412 176.478 176.094 -0.046 0.000 1.117 130 V CA -1.137 61.143 62.300 -0.033 0.000 1.014 130 V CB 1.700 33.506 31.823 -0.029 0.000 1.057 130 V HN 0.619 nan 8.190 nan 0.000 0.438 131 N N 0.624 119.308 118.700 -0.027 0.000 2.444 131 N HA 0.231 4.982 4.740 0.019 0.000 0.255 131 N C 0.737 176.179 175.510 -0.115 0.000 1.255 131 N CA -0.458 52.567 53.050 -0.043 0.000 0.933 131 N CB 1.692 40.238 38.487 0.098 0.000 1.143 131 N HN 0.430 nan 8.380 nan 0.000 0.453 132 V N 1.268 120.979 119.914 -0.338 0.000 2.392 132 V HA -0.290 3.841 4.120 0.019 0.000 0.249 132 V C 2.639 178.689 176.094 -0.074 0.000 1.059 132 V CA 2.353 64.475 62.300 -0.296 0.000 1.051 132 V CB -1.336 30.204 31.823 -0.472 0.000 0.658 132 V HN 0.926 nan 8.190 nan 0.000 0.455 133 A N -0.308 122.599 122.820 0.144 0.000 1.986 133 A HA -0.257 4.075 4.320 0.019 0.000 0.220 133 A C 2.434 180.042 177.584 0.040 0.000 1.171 133 A CA 2.393 54.517 52.037 0.146 0.000 0.640 133 A CB -0.664 18.445 19.000 0.180 0.000 0.811 133 A HN 0.547 nan 8.150 nan 0.000 0.451 134 S N -0.510 115.203 115.700 0.022 0.000 2.447 134 S HA 0.030 4.511 4.470 0.019 0.000 0.233 134 S C 1.421 176.014 174.600 -0.010 0.000 1.006 134 S CA 1.067 59.265 58.200 -0.003 0.000 0.957 134 S CB -0.261 62.935 63.200 -0.007 0.000 0.773 134 S HN 0.537 nan 8.310 nan 0.000 0.507 135 L N 0.754 121.966 121.223 -0.018 0.000 2.592 135 L HA 0.292 4.644 4.340 0.019 0.000 0.227 135 L C -0.022 176.854 176.870 0.011 0.000 1.127 135 L CA 0.173 55.006 54.840 -0.012 0.000 0.884 135 L CB -0.139 41.890 42.059 -0.051 0.000 1.065 135 L HN 0.159 nan 8.230 nan 0.000 0.457 136 L N -1.159 120.066 121.223 0.003 0.000 2.331 136 L HA 0.598 4.949 4.340 0.019 0.000 0.275 136 L C 1.313 178.174 176.870 -0.015 0.000 1.022 136 L CA -0.355 54.490 54.840 0.007 0.000 0.812 136 L CB 1.412 43.471 42.059 0.001 0.000 1.257 136 L HN 0.157 nan 8.230 nan 0.000 0.435 137 G N 1.561 110.352 108.800 -0.015 0.000 2.685 137 G HA2 -0.328 3.644 3.960 0.019 0.000 0.329 137 G HA3 -0.328 3.644 3.960 0.019 0.000 0.329 137 G C 0.316 175.194 174.900 -0.036 0.000 1.271 137 G CA 0.589 45.665 45.100 -0.040 0.000 1.003 137 G HN 0.751 nan 8.290 nan 0.000 0.549 138 D N 3.145 123.512 120.400 -0.055 0.000 2.460 138 D HA 0.452 5.103 4.640 0.019 0.000 0.229 138 D C 1.306 177.580 176.300 -0.043 0.000 1.170 138 D CA 1.478 55.452 54.000 -0.044 0.000 0.827 138 D CB -0.190 40.581 40.800 -0.049 0.000 0.973 138 D HN 1.458 nan 8.370 nan 0.000 0.496 139 G N 1.505 110.281 108.800 -0.039 0.000 2.728 139 G HA2 -0.253 3.718 3.960 0.019 0.000 0.294 139 G HA3 -0.253 3.718 3.960 0.019 0.000 0.294 139 G C -0.247 174.627 174.900 -0.044 0.000 1.342 139 G CA -0.809 44.272 45.100 -0.032 0.000 0.866 139 G HN 0.317 nan 8.290 nan 0.000 0.534 140 Q N -0.060 119.721 119.800 -0.031 0.000 2.300 140 Q HA 0.289 4.641 4.340 0.019 0.000 0.280 140 Q C 1.051 177.018 176.000 -0.055 0.000 1.033 140 Q CA 0.508 56.290 55.803 -0.034 0.000 0.903 140 Q CB 0.354 29.084 28.738 -0.014 0.000 1.195 140 Q HN 0.538 nan 8.270 nan 0.000 0.386 141 Q N 3.040 122.796 119.800 -0.074 0.000 2.353 141 Q HA 0.154 4.505 4.340 0.019 0.000 0.240 141 Q C -0.116 175.838 176.000 -0.077 0.000 0.868 141 Q CA 0.585 56.334 55.803 -0.090 0.000 0.944 141 Q CB 1.000 29.656 28.738 -0.136 0.000 1.104 141 Q HN 0.704 nan 8.270 nan 0.000 0.531 142 R N -0.774 119.687 120.500 -0.066 0.000 2.764 142 R HA 0.520 4.871 4.340 0.019 0.000 0.270 142 R C 0.230 176.497 176.300 -0.055 0.000 1.014 142 R CA -0.132 55.935 56.100 -0.055 0.000 0.904 142 R CB 0.569 30.840 30.300 -0.048 0.000 1.236 142 R HN -0.100 nan 8.270 nan 0.000 0.466 143 S N -1.309 114.359 115.700 -0.053 0.000 2.539 143 S HA 0.089 4.571 4.470 0.019 0.000 0.221 143 S C -0.128 174.425 174.600 -0.078 0.000 0.987 143 S CA -0.160 58.001 58.200 -0.065 0.000 0.929 143 S CB -0.205 62.961 63.200 -0.057 0.000 0.832 143 S HN 0.693 nan 8.310 nan 0.000 0.492 144 E N -0.166 119.998 120.200 -0.060 0.000 2.392 144 E HA 0.643 5.004 4.350 0.019 0.000 0.279 144 E C -1.822 174.766 176.600 -0.020 0.000 0.964 144 E CA -1.172 55.196 56.400 -0.054 0.000 0.777 144 E CB 1.922 31.596 29.700 -0.043 0.000 1.249 144 E HN -0.014 nan 8.360 nan 0.000 0.449 145 V N 1.331 121.246 119.914 0.002 0.000 2.487 145 V HA 0.294 4.425 4.120 0.019 0.000 0.298 145 V C -0.394 175.745 176.094 0.075 0.000 1.028 145 V CA -0.786 61.545 62.300 0.053 0.000 0.860 145 V CB 1.513 33.388 31.823 0.087 0.000 0.991 145 V HN 0.809 nan 8.190 nan 0.000 0.427 146 E N 4.857 125.104 120.200 0.079 0.000 2.259 146 E HA 0.428 4.789 4.350 0.019 0.000 0.281 146 E C -0.683 175.985 176.600 0.113 0.000 1.037 146 E CA -0.435 56.014 56.400 0.082 0.000 0.854 146 E CB 0.681 30.418 29.700 0.061 0.000 1.051 146 E HN 0.482 nan 8.360 nan 0.000 0.409 147 M N 4.034 123.726 119.600 0.154 0.000 2.644 147 M HA 0.336 4.828 4.480 0.019 0.000 0.316 147 M C -0.636 175.733 176.300 0.114 0.000 1.200 147 M CA -1.172 54.233 55.300 0.176 0.000 0.944 147 M CB 1.067 33.853 32.600 0.310 0.000 1.691 147 M HN 0.461 nan 8.290 nan 0.000 0.471 148 L N -0.163 120.986 121.223 -0.123 0.000 2.358 148 L HA 0.959 5.311 4.340 0.019 0.000 0.268 148 L C 0.449 176.652 176.870 -1.111 0.000 1.032 148 L CA -0.530 54.034 54.840 -0.461 0.000 0.805 148 L CB 0.179 42.023 42.059 -0.358 0.000 1.253 148 L HN 0.714 nan 8.230 nan 0.000 0.452 149 G N -0.044 107.754 108.800 -1.670 0.000 2.327 149 G HA2 0.303 4.274 3.960 0.019 0.000 0.302 149 G HA3 0.303 4.274 3.960 0.019 0.000 0.302 149 G C -1.154 173.488 174.900 -0.430 0.000 1.113 149 G CA -0.190 43.922 45.100 -1.646 0.000 0.921 149 G HN 0.548 nan 8.290 nan 0.000 0.425 150 Y N 4.602 124.683 120.300 -0.365 0.000 2.627 150 Y HA 0.335 4.897 4.550 0.019 0.000 0.347 150 Y C 0.462 176.495 175.900 0.222 0.000 1.099 150 Y CA -1.304 56.749 58.100 -0.078 0.000 1.408 150 Y CB -0.071 38.376 38.460 -0.021 0.000 1.247 150 Y HN 0.287 nan 8.280 nan 0.000 0.506 151 L N 5.255 126.717 121.223 0.399 0.000 2.375 151 L HA 0.440 4.791 4.340 0.019 0.000 0.271 151 L C -0.681 176.297 176.870 0.180 0.000 1.107 151 L CA -0.387 54.679 54.840 0.378 0.000 0.806 151 L CB 0.886 43.000 42.059 0.091 0.000 1.146 151 L HN 0.333 nan 8.230 nan 0.000 0.447 152 F N 0.019 120.063 119.950 0.156 0.000 2.599 152 F HA 0.457 4.995 4.527 0.019 0.000 0.311 152 F C -0.204 175.484 175.800 -0.186 0.000 1.076 152 F CA -0.561 57.358 58.000 -0.136 0.000 0.937 152 F CB 1.783 40.522 39.000 -0.434 0.000 1.282 152 F HN 0.099 nan 8.300 nan 0.000 0.460 153 F N 1.806 121.841 119.950 0.142 0.000 2.471 153 F HA 0.443 4.981 4.527 0.018 0.000 0.353 153 F C 0.104 175.913 175.800 0.016 0.000 1.113 153 F CA -0.433 57.614 58.000 0.079 0.000 1.262 153 F CB 0.640 39.666 39.000 0.044 0.000 1.146 153 F HN -0.086 nan 8.300 nan 0.000 0.578 154 V N 3.125 123.134 119.914 0.157 0.000 2.448 154 V HA 0.564 4.695 4.120 0.019 0.000 0.295 154 V C 0.514 176.584 176.094 -0.040 0.000 1.025 154 V CA -0.974 61.308 62.300 -0.030 0.000 0.859 154 V CB 1.184 32.981 31.823 -0.043 0.000 0.988 154 V HN 0.921 nan 8.190 nan 0.000 0.431 155 G N 2.227 110.950 108.800 -0.130 0.000 2.599 155 G HA2 0.186 4.157 3.960 0.019 0.000 0.264 155 G HA3 0.186 4.157 3.960 0.019 0.000 0.264 155 G C 0.018 174.817 174.900 -0.167 0.000 1.200 155 G CA -0.420 44.600 45.100 -0.134 0.000 0.896 155 G HN 0.703 nan 8.290 nan 0.000 0.536 156 N N -0.169 118.454 118.700 -0.128 0.000 2.415 156 N HA 0.000 4.751 4.740 0.019 0.000 0.250 156 N C 1.898 177.306 175.510 -0.171 0.000 1.127 156 N CA -0.477 52.500 53.050 -0.121 0.000 0.945 156 N CB 0.543 38.990 38.487 -0.067 0.000 1.196 156 N HN 0.596 nan 8.380 nan 0.000 0.499 157 R N 2.908 123.259 120.500 -0.247 0.000 2.200 157 R HA -0.111 4.241 4.340 0.019 0.000 0.234 157 R C 0.695 176.932 176.300 -0.105 0.000 1.127 157 R CA 1.214 57.138 56.100 -0.294 0.000 0.989 157 R CB -0.101 29.984 30.300 -0.358 0.000 0.869 157 R HN 0.381 nan 8.270 nan 0.000 0.459 158 K N 0.521 120.871 120.400 -0.084 0.000 2.366 158 K HA 0.087 4.418 4.320 0.019 0.000 0.198 158 K C 1.675 178.245 176.600 -0.049 0.000 1.044 158 K CA 0.805 57.060 56.287 -0.052 0.000 0.973 158 K CB 0.227 32.703 32.500 -0.040 0.000 0.767 158 K HN 0.293 nan 8.250 nan 0.000 0.475 159 A N 1.421 124.210 122.820 -0.052 0.000 2.259 159 A HA -0.013 4.318 4.320 0.019 0.000 0.208 159 A C 0.905 178.467 177.584 -0.036 0.000 1.201 159 A CA 0.647 52.669 52.037 -0.026 0.000 0.824 159 A CB -0.353 18.640 19.000 -0.013 0.000 0.838 159 A HN 0.322 nan 8.150 nan 0.000 0.485 160 T N -4.716 109.776 114.554 -0.104 0.000 2.864 160 T HA 0.622 4.983 4.350 0.019 0.000 0.289 160 T C -2.742 171.791 174.700 -0.278 0.000 1.082 160 T CA -1.246 60.677 62.100 -0.293 0.000 1.009 160 T CB 2.189 70.857 68.868 -0.333 0.000 1.234 160 T HN -0.068 nan 8.240 nan 0.000 0.526 161 P HA 0.363 nan 4.420 nan 0.000 0.282 161 P C 0.118 177.276 177.300 -0.237 0.000 1.327 161 P CA -0.261 62.679 63.100 -0.268 0.000 0.949 161 P CB 0.107 31.665 31.700 -0.237 0.000 1.445 162 L N 2.177 123.220 121.223 -0.301 0.000 2.452 162 L HA 0.249 4.600 4.340 0.019 0.000 0.267 162 L C -1.526 175.188 176.870 -0.261 0.000 1.188 162 L CA -1.821 52.841 54.840 -0.297 0.000 0.821 162 L CB -0.420 41.378 42.059 -0.435 0.000 1.102 162 L HN -0.178 nan 8.230 nan 0.000 0.470 163 P HA 0.114 nan 4.420 nan 0.000 0.212 163 P C -0.959 176.117 177.300 -0.373 0.000 1.816 163 P CA -0.237 62.712 63.100 -0.250 0.000 0.944 163 P CB -0.406 31.216 31.700 -0.130 0.000 1.896 164 Y N 1.072 121.229 120.300 -0.237 0.000 2.511 164 Y HA 0.001 4.562 4.550 0.018 0.000 0.332 164 Y C 1.951 177.731 175.900 -0.199 0.000 1.177 164 Y CA -0.222 57.743 58.100 -0.225 0.000 1.422 164 Y CB 0.664 39.022 38.460 -0.170 0.000 1.271 164 Y HN 0.310 nan 8.280 nan 0.000 0.550 165 Q N 1.863 121.629 119.800 -0.057 0.000 2.584 165 Q HA 0.512 4.863 4.340 0.019 0.000 0.218 165 Q C -0.650 175.083 176.000 -0.444 0.000 1.079 165 Q CA -0.380 55.278 55.803 -0.242 0.000 1.008 165 Q CB 1.060 29.613 28.738 -0.309 0.000 1.267 165 Q HN 0.658 nan 8.270 nan 0.000 0.586 166 S N -0.764 114.590 115.700 -0.577 0.000 2.567 166 S HA 0.296 4.778 4.470 0.019 0.000 0.270 166 S C -1.064 173.314 174.600 -0.370 0.000 1.152 166 S CA -1.009 56.849 58.200 -0.571 0.000 0.835 166 S CB 1.564 64.643 63.200 -0.202 0.000 1.115 166 S HN 0.724 nan 8.310 nan 0.000 0.459 167 Q N 0.592 120.323 119.800 -0.116 0.000 2.632 167 Q HA 0.280 4.632 4.340 0.019 0.000 0.352 167 Q C -2.219 173.802 176.000 0.036 0.000 0.821 167 Q CA -1.653 54.145 55.803 -0.008 0.000 1.060 167 Q CB 1.282 30.066 28.738 0.076 0.000 1.429 167 Q HN 0.557 nan 8.270 nan 0.000 0.391 168 P HA -0.187 nan 4.420 nan 0.000 0.219 168 P C 0.089 177.397 177.300 0.013 0.000 1.144 168 P CA 1.417 64.523 63.100 0.010 0.000 0.806 168 P CB 0.390 32.085 31.700 -0.008 0.000 0.771 169 D N -1.380 119.028 120.400 0.013 0.000 2.469 169 D HA 0.060 4.712 4.640 0.019 0.000 0.215 169 D C 0.102 176.418 176.300 0.026 0.000 1.154 169 D CA -0.204 53.805 54.000 0.015 0.000 0.832 169 D CB -0.101 40.704 40.800 0.008 0.000 1.008 169 D HN 0.172 nan 8.370 nan 0.000 0.506 170 D N 0.535 120.960 120.400 0.042 0.000 2.506 170 D HA -0.054 4.597 4.640 0.019 0.000 0.234 170 D C 1.613 177.945 176.300 0.054 0.000 1.143 170 D CA 0.298 54.337 54.000 0.065 0.000 0.871 170 D CB 1.025 41.898 40.800 0.120 0.000 1.190 170 D HN -0.103 nan 8.370 nan 0.000 0.459 171 S N 1.853 117.586 115.700 0.054 0.000 2.402 171 S HA -0.163 4.318 4.470 0.019 0.000 0.229 171 S C 1.342 175.952 174.600 0.017 0.000 1.021 171 S CA -0.110 58.109 58.200 0.032 0.000 0.974 171 S CB -0.250 62.966 63.200 0.027 0.000 0.800 171 S HN 0.569 nan 8.310 nan 0.000 0.484 172 C N 3.376 122.693 119.300 0.028 0.000 2.442 172 C HA 0.336 4.807 4.460 0.019 0.000 0.362 172 C C 1.317 176.286 174.990 -0.035 0.000 1.242 172 C CA -0.822 58.158 59.018 -0.063 0.000 1.741 172 C CB -0.987 26.617 27.740 -0.227 0.000 2.378 172 C HN 0.413 nan 8.230 nan 0.000 0.549 173 D N 3.091 123.479 120.400 -0.021 0.000 2.133 173 D HA -0.193 4.458 4.640 0.019 0.000 0.192 173 D C 1.688 178.007 176.300 0.032 0.000 1.001 173 D CA 1.695 55.707 54.000 0.019 0.000 0.844 173 D CB -0.377 40.452 40.800 0.048 0.000 0.944 173 D HN 0.930 nan 8.370 nan 0.000 0.447 174 W N 0.736 121.946 121.300 -0.149 0.000 2.335 174 W HA -0.311 4.360 4.660 0.019 0.000 0.311 174 W C 1.704 178.197 176.519 -0.042 0.000 1.213 174 W CA 1.062 58.322 57.345 -0.142 0.000 1.274 174 W CB -0.412 28.903 29.460 -0.241 0.000 1.148 174 W HN 0.022 nan 8.180 nan 0.000 0.498 175 Y N 0.716 120.865 120.300 -0.252 0.000 2.224 175 Y HA -0.178 4.383 4.550 0.018 0.000 0.289 175 Y C 2.782 178.506 175.900 -0.294 0.000 1.146 175 Y CA 1.813 59.709 58.100 -0.341 0.000 1.182 175 Y CB -1.530 36.886 38.460 -0.073 0.000 0.983 175 Y HN 0.067 nan 8.280 nan 0.000 0.524 176 R N 0.315 120.806 120.500 -0.014 0.000 2.057 176 R HA -0.082 4.269 4.340 0.019 0.000 0.229 176 R C 2.014 178.266 176.300 -0.080 0.000 1.136 176 R CA 1.253 57.357 56.100 0.006 0.000 0.952 176 R CB -0.491 29.820 30.300 0.019 0.000 0.848 176 R HN 0.297 nan 8.270 nan 0.000 0.430 177 L N 1.353 122.481 121.223 -0.159 0.000 2.291 177 L HA -0.067 4.284 4.340 0.019 0.000 0.214 177 L C 2.471 179.171 176.870 -0.283 0.000 1.120 177 L CA 1.007 55.754 54.840 -0.155 0.000 0.799 177 L CB -0.375 41.640 42.059 -0.074 0.000 0.925 177 L HN 0.320 nan 8.230 nan 0.000 0.446 178 R N -0.879 119.219 120.500 -0.670 0.000 2.285 178 R HA -0.127 4.224 4.340 0.019 0.000 0.213 178 R C 1.151 177.210 176.300 -0.401 0.000 1.068 178 R CA 1.125 56.759 56.100 -0.777 0.000 1.004 178 R CB -0.432 28.883 30.300 -1.642 0.000 0.873 178 R HN 0.465 nan 8.270 nan 0.000 0.467 179 H N 0.090 119.093 119.070 -0.113 0.000 2.652 179 H HA 0.285 4.852 4.556 0.019 0.000 0.274 179 H C -0.325 174.947 175.328 -0.093 0.000 1.021 179 H CA -0.229 55.768 56.048 -0.086 0.000 1.187 179 H CB 0.560 30.271 29.762 -0.085 0.000 1.505 179 H HN 0.219 nan 8.280 nan 0.000 0.530 180 E N 1.525 121.728 120.200 0.007 0.000 2.191 180 E HA 0.121 4.483 4.350 0.019 0.000 0.274 180 E C 0.056 176.650 176.600 -0.010 0.000 0.948 180 E CA -0.597 55.799 56.400 -0.006 0.000 0.802 180 E CB 2.079 31.780 29.700 0.000 0.000 1.137 180 E HN 0.270 nan 8.360 nan 0.000 0.397 181 E N 1.168 121.356 120.200 -0.020 0.000 2.765 181 E HA 0.076 4.437 4.350 0.019 0.000 0.256 181 E C -1.099 175.524 176.600 0.038 0.000 0.935 181 E CA 0.173 56.569 56.400 -0.007 0.000 0.954 181 E CB 0.310 30.002 29.700 -0.014 0.000 0.908 181 E HN 0.488 nan 8.360 nan 0.000 0.500 182 A N 6.512 129.378 122.820 0.077 0.000 2.522 182 A HA 0.353 4.685 4.320 0.019 0.000 0.285 182 A C -0.282 177.453 177.584 0.251 0.000 1.198 182 A CA -0.647 51.472 52.037 0.137 0.000 0.742 182 A CB 0.813 19.897 19.000 0.141 0.000 1.176 182 A HN 0.633 nan 8.150 nan 0.000 0.444 183 M N 1.767 121.502 119.600 0.226 0.000 2.511 183 M HA 0.165 4.656 4.480 0.019 0.000 0.387 183 M C 0.238 176.672 176.300 0.222 0.000 1.112 183 M CA 0.335 55.788 55.300 0.255 0.000 0.921 183 M CB -0.102 32.528 32.600 0.051 0.000 1.501 183 M HN 0.805 nan 8.290 nan 0.000 0.538 184 T N -3.721 110.990 114.554 0.261 0.000 2.865 184 T HA 0.565 4.927 4.350 0.019 0.000 0.294 184 T C -2.587 172.243 174.700 0.217 0.000 1.119 184 T CA -1.339 60.883 62.100 0.203 0.000 1.007 184 T CB 2.661 71.593 68.868 0.108 0.000 1.225 184 T HN -0.290 nan 8.240 nan 0.000 0.515 185 P HA -0.069 nan 4.420 nan 0.000 0.214 185 P C 0.971 178.317 177.300 0.078 0.000 1.163 185 P CA 1.239 64.412 63.100 0.121 0.000 0.889 185 P CB -0.101 31.657 31.700 0.097 0.000 0.790 186 D N -0.828 119.612 120.400 0.067 0.000 2.158 186 D HA -0.153 4.498 4.640 0.019 0.000 0.197 186 D C 1.964 178.297 176.300 0.055 0.000 0.995 186 D CA 1.680 55.709 54.000 0.048 0.000 0.846 186 D CB -0.867 39.957 40.800 0.040 0.000 0.941 186 D HN 0.083 nan 8.370 nan 0.000 0.456 187 A N 0.341 123.206 122.820 0.075 0.000 1.930 187 A HA -0.109 4.223 4.320 0.019 0.000 0.217 187 A C 2.503 180.131 177.584 0.074 0.000 1.175 187 A CA 1.050 53.135 52.037 0.079 0.000 0.627 187 A CB -0.598 18.462 19.000 0.100 0.000 0.815 187 A HN 0.154 nan 8.150 nan 0.000 0.443 188 V N -0.428 119.519 119.914 0.055 0.000 2.307 188 V HA -0.204 3.927 4.120 0.019 0.000 0.245 188 V C 2.562 178.657 176.094 0.001 0.000 1.045 188 V CA 1.882 64.177 62.300 -0.008 0.000 1.024 188 V CB -0.680 31.078 31.823 -0.109 0.000 0.651 188 V HN 0.362 nan 8.190 nan 0.000 0.449 189 V N 0.388 120.311 119.914 0.014 0.000 2.392 189 V HA -0.297 3.834 4.120 0.019 0.000 0.249 189 V C 3.087 179.217 176.094 0.060 0.000 1.059 189 V CA 2.602 64.918 62.300 0.027 0.000 1.051 189 V CB -1.215 30.619 31.823 0.018 0.000 0.658 189 V HN 0.660 nan 8.190 nan 0.000 0.455 190 R N -0.174 120.364 120.500 0.063 0.000 2.096 190 R HA -0.093 4.258 4.340 0.019 0.000 0.235 190 R C 2.139 178.517 176.300 0.130 0.000 1.127 190 R CA 2.029 58.180 56.100 0.085 0.000 0.968 190 R CB -1.196 29.145 30.300 0.069 0.000 0.861 190 R HN 0.582 nan 8.270 nan 0.000 0.440 191 L N -0.165 121.142 121.223 0.141 0.000 2.056 191 L HA -0.052 4.300 4.340 0.019 0.000 0.207 191 L C 3.243 180.241 176.870 0.213 0.000 1.078 191 L CA 1.198 56.184 54.840 0.243 0.000 0.749 191 L CB -0.519 41.703 42.059 0.272 0.000 0.901 191 L HN 0.517 nan 8.230 nan 0.000 0.433 192 A N -0.005 122.845 122.820 0.050 0.000 1.883 192 A HA -0.266 4.065 4.320 0.019 0.000 0.217 192 A C 2.128 179.786 177.584 0.122 0.000 1.186 192 A CA 1.932 53.875 52.037 -0.157 0.000 0.624 192 A CB -0.562 18.122 19.000 -0.528 0.000 0.822 192 A HN 0.455 nan 8.150 nan 0.000 0.444 193 E N -0.463 119.890 120.200 0.255 0.000 2.070 193 E HA -0.189 4.173 4.350 0.019 0.000 0.197 193 E C 2.317 179.106 176.600 0.314 0.000 1.004 193 E CA 1.200 57.811 56.400 0.351 0.000 0.805 193 E CB -0.307 29.514 29.700 0.201 0.000 0.744 193 E HN 0.639 nan 8.360 nan 0.000 0.451 194 A N 1.165 124.138 122.820 0.254 0.000 1.930 194 A HA -0.042 4.289 4.320 0.019 0.000 0.217 194 A C 2.346 180.043 177.584 0.188 0.000 1.175 194 A CA 1.529 53.710 52.037 0.240 0.000 0.627 194 A CB -0.524 18.659 19.000 0.306 0.000 0.815 194 A HN 0.295 nan 8.150 nan 0.000 0.443 195 A N -1.277 121.639 122.820 0.160 0.000 1.898 195 A HA -0.088 4.243 4.320 0.019 0.000 0.216 195 A C 2.128 179.790 177.584 0.131 0.000 1.181 195 A CA 1.626 53.610 52.037 -0.088 0.000 0.620 195 A CB -0.868 17.996 19.000 -0.226 0.000 0.819 195 A HN 0.757 nan 8.150 nan 0.000 0.442 196 Y N 0.827 121.262 120.300 0.225 0.000 2.128 196 Y HA -0.252 4.309 4.550 0.018 0.000 0.284 196 Y C 2.353 178.274 175.900 0.036 0.000 1.154 196 Y CA 2.364 60.591 58.100 0.212 0.000 1.149 196 Y CB -0.304 38.388 38.460 0.387 0.000 0.976 196 Y HN 0.510 nan 8.280 nan 0.000 0.505 197 E N 0.351 120.528 120.200 -0.038 0.000 2.110 197 E HA -0.308 4.053 4.350 0.019 0.000 0.193 197 E C 2.072 178.463 176.600 -0.348 0.000 0.988 197 E CA 1.779 58.063 56.400 -0.193 0.000 0.804 197 E CB -0.185 29.512 29.700 -0.004 0.000 0.745 197 E HN 0.490 nan 8.360 nan 0.000 0.458 198 K N -0.614 119.543 120.400 -0.405 0.000 2.098 198 K HA -0.089 4.242 4.320 0.019 0.000 0.203 198 K C 1.322 177.388 176.600 -0.890 0.000 1.051 198 K CA 1.316 57.188 56.287 -0.691 0.000 0.957 198 K CB -0.145 31.835 32.500 -0.867 0.000 0.738 198 K HN 0.182 nan 8.250 nan 0.000 0.447 199 Y N -1.104 118.875 120.300 -0.535 0.000 2.430 199 Y HA 0.334 4.895 4.550 0.019 0.000 0.248 199 Y C 1.084 176.498 175.900 -0.810 0.000 1.108 199 Y CA -0.111 57.562 58.100 -0.712 0.000 1.264 199 Y CB 1.043 38.880 38.460 -1.038 0.000 1.172 199 Y HN 0.195 nan 8.280 nan 0.000 0.520 200 G N 0.809 109.223 108.800 -0.644 0.000 2.221 200 G HA2 -0.315 3.657 3.960 0.019 0.000 0.265 200 G HA3 -0.315 3.657 3.960 0.019 0.000 0.265 200 G C -0.219 174.508 174.900 -0.289 0.000 1.041 200 G CA -0.339 44.400 45.100 -0.601 0.000 0.807 200 G HN 0.163 nan 8.290 nan 0.000 0.502 201 F N 0.288 120.195 119.950 -0.072 0.000 2.602 201 F HA 0.183 4.721 4.527 0.019 0.000 0.367 201 F C 1.661 177.345 175.800 -0.193 0.000 1.126 201 F CA 0.323 58.174 58.000 -0.248 0.000 1.321 201 F CB 0.431 38.990 39.000 -0.734 0.000 1.094 201 F HN 0.072 nan 8.300 nan 0.000 0.594 202 N N 0.768 119.454 118.700 -0.023 0.000 2.414 202 N HA 0.004 4.755 4.740 0.019 0.000 0.177 202 N C -0.474 174.906 175.510 -0.216 0.000 1.062 202 N CA 0.423 53.456 53.050 -0.027 0.000 0.890 202 N CB 0.299 38.811 38.487 0.042 0.000 1.070 202 N HN 0.519 nan 8.380 nan 0.000 0.454 203 D N -0.157 120.006 120.400 -0.394 0.000 2.340 203 D HA 0.465 5.116 4.640 0.019 0.000 0.240 203 D C -0.709 175.107 176.300 -0.806 0.000 1.001 203 D CA -0.214 53.550 54.000 -0.393 0.000 0.888 203 D CB 1.676 42.380 40.800 -0.160 0.000 1.310 203 D HN -0.163 nan 8.370 nan 0.000 0.474 204 F N 0.047 119.861 119.950 -0.226 0.000 2.629 204 F HA 0.418 4.956 4.527 0.018 0.000 0.316 204 F C 0.189 175.818 175.800 -0.286 0.000 1.081 204 F CA -0.982 56.831 58.000 -0.311 0.000 0.954 204 F CB 2.334 41.146 39.000 -0.313 0.000 1.337 204 F HN -0.055 nan 8.300 nan 0.000 0.474 205 K N 1.695 122.038 120.400 -0.094 0.000 2.422 205 K HA 0.735 5.066 4.320 0.019 0.000 0.251 205 K C -2.278 174.253 176.600 -0.116 0.000 0.933 205 K CA -0.800 55.363 56.287 -0.206 0.000 0.798 205 K CB 2.423 34.648 32.500 -0.458 0.000 1.238 205 K HN 0.632 nan 8.250 nan 0.000 0.428 206 L N 3.511 124.651 121.223 -0.137 0.000 2.349 206 L HA 0.445 4.796 4.340 0.019 0.000 0.278 206 L C -0.966 175.811 176.870 -0.156 0.000 0.996 206 L CA -0.397 54.355 54.840 -0.148 0.000 0.825 206 L CB 1.349 43.311 42.059 -0.160 0.000 1.243 206 L HN 0.617 nan 8.230 nan 0.000 0.412 207 K N 3.430 123.661 120.400 -0.282 0.000 2.383 207 K HA 0.598 4.929 4.320 0.019 0.000 0.286 207 K C 0.206 176.794 176.600 -0.021 0.000 1.051 207 K CA 0.436 56.561 56.287 -0.270 0.000 0.974 207 K CB 0.645 32.661 32.500 -0.806 0.000 0.968 207 K HN 0.817 nan 8.250 nan 0.000 0.475 208 G N 1.600 110.435 108.800 0.059 0.000 2.857 208 G HA2 0.484 4.455 3.960 0.019 0.000 0.217 208 G HA3 0.484 4.455 3.960 0.019 0.000 0.217 208 G C 0.296 175.283 174.900 0.146 0.000 1.357 208 G CA -0.577 44.641 45.100 0.197 0.000 1.033 208 G HN 1.058 nan 8.290 nan 0.000 0.571 209 G N -2.508 106.378 108.800 0.143 0.000 2.147 209 G HA2 -0.143 3.828 3.960 0.019 0.000 0.244 209 G HA3 -0.143 3.828 3.960 0.019 0.000 0.244 209 G C 0.568 175.569 174.900 0.168 0.000 1.005 209 G CA 0.749 45.922 45.100 0.122 0.000 0.713 209 G HN 1.145 nan 8.290 nan 0.000 0.515 210 V N -0.823 119.182 119.914 0.151 0.000 2.948 210 V HA 0.452 4.583 4.120 0.019 0.000 0.234 210 V C 1.551 177.633 176.094 -0.020 0.000 1.205 210 V CA 1.377 63.712 62.300 0.058 0.000 1.234 210 V CB -0.005 31.827 31.823 0.015 0.000 1.020 210 V HN 0.321 nan 8.190 nan 0.000 0.491 211 L N -0.402 120.774 121.223 -0.079 0.000 2.341 211 L HA 0.801 5.152 4.340 0.019 0.000 0.267 211 L C 0.338 177.225 176.870 0.029 0.000 1.022 211 L CA -0.838 53.947 54.840 -0.093 0.000 0.844 211 L CB 0.881 42.789 42.059 -0.251 0.000 1.436 211 L HN 0.162 nan 8.230 nan 0.000 0.483 212 A N -0.015 122.806 122.820 0.002 0.000 2.511 212 A HA 0.324 4.655 4.320 0.019 0.000 0.242 212 A C 1.257 178.855 177.584 0.023 0.000 1.069 212 A CA 0.396 52.441 52.037 0.014 0.000 0.763 212 A CB 0.112 19.088 19.000 -0.039 0.000 1.001 212 A HN 0.933 nan 8.150 nan 0.000 0.498 213 G N 0.934 109.730 108.800 -0.007 0.000 2.505 213 G HA2 -0.158 3.813 3.960 0.019 0.000 0.220 213 G HA3 -0.158 3.813 3.960 0.019 0.000 0.220 213 G C 1.340 176.101 174.900 -0.232 0.000 1.145 213 G CA 1.822 46.821 45.100 -0.168 0.000 0.761 213 G HN 1.141 nan 8.290 nan 0.000 0.571 214 E N 0.639 120.684 120.200 -0.258 0.000 2.153 214 E HA -0.145 4.216 4.350 0.019 0.000 0.194 214 E C 2.126 178.659 176.600 -0.111 0.000 0.988 214 E CA 1.857 58.123 56.400 -0.224 0.000 0.811 214 E CB -0.567 28.997 29.700 -0.228 0.000 0.746 214 E HN 0.810 nan 8.360 nan 0.000 0.466 215 E N -0.171 119.996 120.200 -0.054 0.000 2.122 215 E HA -0.106 4.255 4.350 0.019 0.000 0.190 215 E C 2.049 178.699 176.600 0.084 0.000 0.977 215 E CA 0.797 57.196 56.400 -0.003 0.000 0.820 215 E CB -0.033 29.650 29.700 -0.029 0.000 0.770 215 E HN 0.635 nan 8.360 nan 0.000 0.462 216 E N 0.485 120.765 120.200 0.133 0.000 2.204 216 E HA -0.152 4.209 4.350 0.019 0.000 0.194 216 E C 1.987 178.739 176.600 0.253 0.000 0.989 216 E CA 0.675 57.253 56.400 0.296 0.000 0.824 216 E CB -0.069 29.869 29.700 0.398 0.000 0.756 216 E HN 0.413 nan 8.360 nan 0.000 0.477 217 A N 1.719 124.641 122.820 0.170 0.000 1.902 217 A HA -0.216 4.116 4.320 0.019 0.000 0.217 217 A C 1.942 179.655 177.584 0.216 0.000 1.181 217 A CA 1.227 53.383 52.037 0.198 0.000 0.623 217 A CB -0.218 18.891 19.000 0.183 0.000 0.818 217 A HN 0.053 nan 8.150 nan 0.000 0.443 218 E N 0.155 120.459 120.200 0.173 0.000 2.204 218 E HA -0.092 4.269 4.350 0.019 0.000 0.195 218 E C 2.174 178.854 176.600 0.133 0.000 0.990 218 E CA 1.140 57.633 56.400 0.155 0.000 0.821 218 E CB -0.504 29.262 29.700 0.111 0.000 0.750 218 E HN 0.528 nan 8.360 nan 0.000 0.477 219 S N 0.374 116.168 115.700 0.157 0.000 2.406 219 S HA -0.050 4.432 4.470 0.019 0.000 0.228 219 S C 1.819 176.462 174.600 0.072 0.000 1.020 219 S CA 0.315 58.589 58.200 0.123 0.000 0.965 219 S CB 0.065 63.361 63.200 0.160 0.000 0.798 219 S HN 0.140 nan 8.310 nan 0.000 0.488 220 I N 1.112 121.738 120.570 0.093 0.000 2.233 220 I HA -0.065 4.117 4.170 0.019 0.000 0.243 220 I C 2.309 178.454 176.117 0.045 0.000 1.093 220 I CA 0.874 62.210 61.300 0.061 0.000 1.380 220 I CB -1.568 36.482 38.000 0.084 0.000 1.067 220 I HN 0.118 nan 8.210 nan 0.000 0.413 221 V N 1.587 121.537 119.914 0.060 0.000 2.252 221 V HA -0.322 3.809 4.120 0.019 0.000 0.249 221 V C 2.857 178.963 176.094 0.021 0.000 1.056 221 V CA 2.126 64.442 62.300 0.026 0.000 1.022 221 V CB -1.222 30.630 31.823 0.048 0.000 0.641 221 V HN 0.471 nan 8.190 nan 0.000 0.445 222 A N -0.571 122.270 122.820 0.034 0.000 1.883 222 A HA -0.193 4.138 4.320 0.019 0.000 0.217 222 A C 2.225 179.816 177.584 0.011 0.000 1.186 222 A CA 2.014 54.062 52.037 0.018 0.000 0.624 222 A CB -0.614 18.402 19.000 0.028 0.000 0.822 222 A HN 0.505 nan 8.150 nan 0.000 0.444 223 L N -0.901 120.337 121.223 0.026 0.000 2.083 223 L HA -0.208 4.144 4.340 0.019 0.000 0.209 223 L C 3.052 179.991 176.870 0.115 0.000 1.083 223 L CA 1.029 55.904 54.840 0.058 0.000 0.752 223 L CB -0.420 41.635 42.059 -0.007 0.000 0.899 223 L HN 0.463 nan 8.230 nan 0.000 0.433 224 A N -0.781 122.076 122.820 0.062 0.000 1.930 224 A HA -0.201 4.131 4.320 0.019 0.000 0.217 224 A C 2.200 179.801 177.584 0.028 0.000 1.175 224 A CA 1.174 53.248 52.037 0.060 0.000 0.627 224 A CB -0.303 18.711 19.000 0.023 0.000 0.815 224 A HN 0.469 nan 8.150 nan 0.000 0.443 225 Q N -1.138 118.658 119.800 -0.007 0.000 2.079 225 Q HA -0.177 4.175 4.340 0.019 0.000 0.200 225 Q C 2.333 178.269 176.000 -0.107 0.000 0.974 225 Q CA 1.560 57.336 55.803 -0.045 0.000 0.840 225 Q CB -0.167 28.547 28.738 -0.040 0.000 0.898 225 Q HN 0.532 nan 8.270 nan 0.000 0.430 226 R N 0.243 120.648 120.500 -0.159 0.000 2.115 226 R HA -0.034 4.317 4.340 0.019 0.000 0.226 226 R C -0.116 175.790 176.300 -0.656 0.000 1.100 226 R CA 1.070 56.923 56.100 -0.411 0.000 0.980 226 R CB 0.202 30.228 30.300 -0.457 0.000 0.875 226 R HN 0.077 nan 8.270 nan 0.000 0.445 227 F N 1.098 121.007 119.950 -0.069 0.000 2.523 227 F HA 0.385 4.923 4.527 0.019 0.000 0.322 227 F C -1.633 174.166 175.800 -0.003 0.000 1.361 227 F CA -2.259 55.721 58.000 -0.033 0.000 1.151 227 F CB 1.882 40.905 39.000 0.037 0.000 1.391 227 F HN 0.010 nan 8.300 nan 0.000 0.566 228 P HA -0.179 nan 4.420 nan 0.000 0.226 228 P C 0.936 178.282 177.300 0.077 0.000 1.146 228 P CA 1.311 64.445 63.100 0.056 0.000 0.773 228 P CB 0.443 32.148 31.700 0.008 0.000 0.772 229 Q N -0.997 118.869 119.800 0.111 0.000 2.319 229 Q HA 0.335 4.686 4.340 0.019 0.000 0.209 229 Q C 0.800 176.866 176.000 0.111 0.000 0.884 229 Q CA -0.090 55.770 55.803 0.095 0.000 0.938 229 Q CB -0.103 28.689 28.738 0.090 0.000 1.098 229 Q HN 0.159 nan 8.270 nan 0.000 0.517 230 A N 0.760 123.676 122.820 0.161 0.000 2.425 230 A HA 0.373 4.704 4.320 0.019 0.000 0.249 230 A C -0.312 177.328 177.584 0.094 0.000 1.084 230 A CA -0.223 51.900 52.037 0.143 0.000 0.781 230 A CB 0.317 19.469 19.000 0.254 0.000 1.019 230 A HN 0.197 nan 8.150 nan 0.000 0.490 231 R N 0.905 121.439 120.500 0.056 0.000 2.265 231 R HA 0.551 4.902 4.340 0.019 0.000 0.314 231 R C -0.951 175.348 176.300 -0.001 0.000 1.053 231 R CA 0.147 56.275 56.100 0.046 0.000 0.931 231 R CB 0.695 31.045 30.300 0.082 0.000 1.024 231 R HN 0.676 nan 8.270 nan 0.000 0.457 232 I N 0.741 121.274 120.570 -0.062 0.000 2.647 232 I HA 0.335 4.516 4.170 0.019 0.000 0.295 232 I C -0.035 175.867 176.117 -0.358 0.000 1.078 232 I CA -0.632 60.587 61.300 -0.135 0.000 1.048 232 I CB 2.546 40.524 38.000 -0.037 0.000 1.239 232 I HN 0.455 nan 8.210 nan 0.000 0.421 233 T N 4.863 119.159 114.554 -0.430 0.000 2.906 233 T HA 0.685 5.047 4.350 0.019 0.000 0.295 233 T C -1.707 172.847 174.700 -0.242 0.000 1.075 233 T CA -0.457 61.328 62.100 -0.525 0.000 1.005 233 T CB 1.650 69.933 68.868 -0.975 0.000 1.136 233 T HN 0.360 nan 8.240 nan 0.000 0.498 234 L N 3.465 124.600 121.223 -0.146 0.000 2.349 234 L HA 0.678 5.029 4.340 0.019 0.000 0.278 234 L C -1.257 175.552 176.870 -0.102 0.000 0.996 234 L CA -0.394 54.419 54.840 -0.046 0.000 0.825 234 L CB 1.652 43.781 42.059 0.116 0.000 1.243 234 L HN 0.581 nan 8.230 nan 0.000 0.412 235 D N 6.824 127.156 120.400 -0.114 0.000 2.462 235 D HA 0.460 5.111 4.640 0.019 0.000 0.249 235 D C -2.200 173.996 176.300 -0.174 0.000 1.117 235 D CA -1.974 51.941 54.000 -0.143 0.000 0.900 235 D CB 1.705 42.465 40.800 -0.068 0.000 1.039 235 D HN 0.363 nan 8.370 nan 0.000 0.516 236 P HA 0.163 nan 4.420 nan 0.000 0.261 236 P C -0.670 176.443 177.300 -0.312 0.000 1.352 236 P CA -0.133 62.701 63.100 -0.443 0.000 0.891 236 P CB -0.270 30.715 31.700 -1.192 0.000 1.383 237 N N 0.227 118.804 118.700 -0.205 0.000 2.727 237 N HA -0.193 4.558 4.740 0.019 0.000 0.249 237 N C 0.997 176.431 175.510 -0.126 0.000 1.048 237 N CA 0.938 53.931 53.050 -0.095 0.000 0.714 237 N CB -1.642 36.867 38.487 0.037 0.000 0.959 237 N HN 0.361 nan 8.380 nan 0.000 0.544 238 G N -1.799 106.861 108.800 -0.233 0.000 2.184 238 G HA2 -0.339 3.632 3.960 0.019 0.000 0.264 238 G HA3 -0.339 3.632 3.960 0.019 0.000 0.264 238 G C 1.219 176.026 174.900 -0.155 0.000 0.975 238 G CA 0.858 45.848 45.100 -0.184 0.000 0.642 238 G HN 0.972 nan 8.290 nan 0.000 0.536 239 A N -0.379 122.321 122.820 -0.201 0.000 1.948 239 A HA 0.144 4.475 4.320 0.019 0.000 0.220 239 A C 1.293 178.922 177.584 0.075 0.000 1.177 239 A CA 1.502 53.492 52.037 -0.079 0.000 0.636 239 A CB -0.428 18.547 19.000 -0.042 0.000 0.815 239 A HN 0.712 nan 8.150 nan 0.000 0.449 240 W N 1.162 122.463 121.300 0.002 0.000 2.181 240 W HA 0.407 5.078 4.660 0.017 0.000 0.335 240 W C 1.053 177.578 176.519 0.009 0.000 1.310 240 W CA -0.670 56.679 57.345 0.007 0.000 1.226 240 W CB -0.374 29.094 29.460 0.013 0.000 1.155 240 W HN 0.382 nan 8.180 nan 0.000 0.565 241 S N 1.939 117.797 115.700 0.262 0.000 2.600 241 S HA 0.067 4.549 4.470 0.019 0.000 0.265 241 S C 0.924 175.633 174.600 0.182 0.000 1.325 241 S CA -0.504 57.792 58.200 0.161 0.000 1.002 241 S CB 0.874 64.138 63.200 0.106 0.000 0.921 241 S HN 0.465 nan 8.310 nan 0.000 0.554 242 L N 2.105 123.413 121.223 0.140 0.000 2.012 242 L HA -0.105 4.246 4.340 0.019 0.000 0.210 242 L C 2.094 179.059 176.870 0.159 0.000 1.073 242 L CA 2.059 56.994 54.840 0.159 0.000 0.748 242 L CB -1.321 40.802 42.059 0.106 0.000 0.891 242 L HN 0.874 nan 8.230 nan 0.000 0.431 243 N N -0.833 117.927 118.700 0.100 0.000 2.104 243 N HA -0.241 4.511 4.740 0.019 0.000 0.190 243 N C 1.758 177.307 175.510 0.066 0.000 1.024 243 N CA 1.429 54.521 53.050 0.069 0.000 0.853 243 N CB -0.114 38.395 38.487 0.037 0.000 1.008 243 N HN 0.497 nan 8.380 nan 0.000 0.424 244 E N 0.643 120.882 120.200 0.064 0.000 2.051 244 E HA -0.158 4.203 4.350 0.019 0.000 0.192 244 E C 2.043 178.660 176.600 0.028 0.000 0.991 244 E CA 1.145 57.542 56.400 -0.004 0.000 0.799 244 E CB -0.037 29.662 29.700 -0.001 0.000 0.748 244 E HN 0.370 nan 8.360 nan 0.000 0.449 245 A N 0.640 123.601 122.820 0.235 0.000 1.933 245 A HA -0.177 4.154 4.320 0.019 0.000 0.218 245 A C 2.130 179.988 177.584 0.457 0.000 1.175 245 A CA 1.129 53.434 52.037 0.446 0.000 0.628 245 A CB -0.574 18.739 19.000 0.523 0.000 0.814 245 A HN 0.228 nan 8.150 nan 0.000 0.444 246 I N -0.509 120.255 120.570 0.323 0.000 2.286 246 I HA -0.259 3.922 4.170 0.019 0.000 0.248 246 I C 2.533 178.707 176.117 0.096 0.000 1.115 246 I CA 1.814 63.218 61.300 0.172 0.000 1.392 246 I CB -0.225 37.818 38.000 0.071 0.000 1.065 246 I HN 0.425 nan 8.210 nan 0.000 0.418 247 K N 1.720 122.156 120.400 0.060 0.000 2.026 247 K HA -0.168 4.163 4.320 0.019 0.000 0.208 247 K C 2.120 178.738 176.600 0.029 0.000 1.048 247 K CA 1.558 57.852 56.287 0.012 0.000 0.929 247 K CB -0.064 32.409 32.500 -0.045 0.000 0.713 247 K HN 0.247 nan 8.250 nan 0.000 0.439 248 I N 0.651 121.215 120.570 -0.009 0.000 2.315 248 I HA -0.136 4.045 4.170 0.019 0.000 0.248 248 I C 2.471 178.701 176.117 0.188 0.000 1.117 248 I CA 1.241 62.541 61.300 0.001 0.000 1.404 248 I CB -0.516 37.310 38.000 -0.291 0.000 1.071 248 I HN 0.411 nan 8.210 nan 0.000 0.419 249 G N 0.712 109.665 108.800 0.255 0.000 2.408 249 G HA2 -0.204 3.767 3.960 0.019 0.000 0.217 249 G HA3 -0.204 3.767 3.960 0.019 0.000 0.217 249 G C 1.749 176.732 174.900 0.140 0.000 1.150 249 G CA 0.380 45.653 45.100 0.289 0.000 0.776 249 G HN 0.277 nan 8.290 nan 0.000 0.542 250 K N -0.822 119.635 120.400 0.095 0.000 2.147 250 K HA -0.069 4.262 4.320 0.019 0.000 0.205 250 K C 2.086 178.739 176.600 0.087 0.000 1.049 250 K CA 0.986 57.304 56.287 0.053 0.000 0.936 250 K CB -0.263 32.259 32.500 0.036 0.000 0.722 250 K HN 0.479 nan 8.250 nan 0.000 0.446 251 Y N 0.844 121.147 120.300 0.005 0.000 2.200 251 Y HA -0.102 4.459 4.550 0.018 0.000 0.290 251 Y C 1.361 177.269 175.900 0.014 0.000 1.137 251 Y CA 1.261 59.361 58.100 -0.000 0.000 1.163 251 Y CB 0.162 38.611 38.460 -0.018 0.000 0.988 251 Y HN -0.083 nan 8.280 nan 0.000 0.518 252 L N 0.764 121.960 121.223 -0.046 0.000 2.629 252 L HA 0.064 4.415 4.340 0.019 0.000 0.230 252 L C 1.955 178.802 176.870 -0.038 0.000 1.151 252 L CA 0.134 54.920 54.840 -0.090 0.000 0.924 252 L CB -0.222 41.880 42.059 0.073 0.000 1.137 252 L HN 0.122 nan 8.230 nan 0.000 0.457 253 K N 1.450 121.833 120.400 -0.029 0.000 2.089 253 K HA -0.190 4.142 4.320 0.019 0.000 0.210 253 K C 1.838 178.430 176.600 -0.015 0.000 1.048 253 K CA 1.859 58.143 56.287 -0.005 0.000 0.926 253 K CB -0.308 32.185 32.500 -0.013 0.000 0.714 253 K HN 0.310 nan 8.250 nan 0.000 0.448 254 G N -1.744 107.027 108.800 -0.048 0.000 2.985 254 G HA2 -0.034 3.937 3.960 0.019 0.000 0.209 254 G HA3 -0.034 3.937 3.960 0.019 0.000 0.209 254 G C 0.958 175.840 174.900 -0.031 0.000 1.165 254 G CA 0.421 45.499 45.100 -0.037 0.000 0.776 254 G HN 0.309 nan 8.290 nan 0.000 0.541 255 S N -0.366 115.311 115.700 -0.038 0.000 2.499 255 S HA 0.303 4.784 4.470 0.019 0.000 0.225 255 S C 0.715 175.310 174.600 -0.008 0.000 1.050 255 S CA -0.307 57.879 58.200 -0.023 0.000 0.928 255 S CB 0.279 63.456 63.200 -0.039 0.000 0.803 255 S HN 0.153 nan 8.310 nan 0.000 0.506 256 L N 1.317 122.538 121.223 -0.003 0.000 2.334 256 L HA 0.496 4.848 4.340 0.019 0.000 0.277 256 L C 1.232 178.101 176.870 -0.002 0.000 1.075 256 L CA -0.557 54.268 54.840 -0.024 0.000 0.804 256 L CB 1.045 43.109 42.059 0.007 0.000 1.174 256 L HN 0.151 nan 8.230 nan 0.000 0.438 257 A N 3.306 126.102 122.820 -0.039 0.000 1.975 257 A HA 0.099 4.431 4.320 0.019 0.000 0.215 257 A C 0.190 177.899 177.584 0.209 0.000 1.170 257 A CA 1.043 53.130 52.037 0.083 0.000 0.656 257 A CB 0.007 19.081 19.000 0.124 0.000 0.821 257 A HN 0.746 nan 8.150 nan 0.000 0.449 258 Y N -5.081 115.250 120.300 0.053 0.000 2.713 258 Y HA 0.657 5.218 4.550 0.020 0.000 0.335 258 Y C -0.742 175.206 175.900 0.080 0.000 1.222 258 Y CA -1.501 56.641 58.100 0.071 0.000 1.061 258 Y CB 0.614 39.099 38.460 0.042 0.000 1.314 258 Y HN 0.191 nan 8.280 nan 0.000 0.453 259 A N 1.389 124.374 122.820 0.275 0.000 2.285 259 A HA 0.530 4.861 4.320 0.019 0.000 0.310 259 A C -0.947 176.698 177.584 0.102 0.000 1.266 259 A CA -0.603 51.513 52.037 0.131 0.000 0.832 259 A CB 0.672 19.792 19.000 0.199 0.000 1.163 259 A HN 0.714 nan 8.150 nan 0.000 0.499 260 E N 2.961 123.184 120.200 0.038 0.000 2.130 260 E HA 0.232 4.594 4.350 0.019 0.000 0.284 260 E C -0.718 175.815 176.600 -0.112 0.000 1.018 260 E CA -0.423 55.999 56.400 0.036 0.000 0.817 260 E CB 0.258 29.997 29.700 0.065 0.000 1.078 260 E HN 0.643 nan 8.360 nan 0.000 0.396 261 D N 4.951 125.277 120.400 -0.122 0.000 2.704 261 D HA -0.159 4.492 4.640 0.019 0.000 0.232 261 D C -1.732 174.372 176.300 -0.327 0.000 1.183 261 D CA 0.302 54.193 54.000 -0.181 0.000 0.647 261 D CB -0.433 40.300 40.800 -0.113 0.000 1.013 261 D HN 0.511 nan 8.370 nan 0.000 0.415 262 P HA -0.107 nan 4.420 nan 0.000 0.218 262 P C 0.902 177.977 177.300 -0.374 0.000 1.149 262 P CA 1.202 63.982 63.100 -0.534 0.000 0.817 262 P CB 0.100 31.354 31.700 -0.743 0.000 0.785 263 C N -4.634 114.504 119.300 -0.270 0.000 3.320 263 C HA 0.930 5.402 4.460 0.019 0.000 0.335 263 C C 0.168 175.115 174.990 -0.071 0.000 1.430 263 C CA -0.272 58.688 59.018 -0.096 0.000 1.271 263 C CB 1.531 29.288 27.740 0.028 0.000 1.609 263 C HN 0.368 nan 8.230 nan 0.000 0.457 264 G N -0.618 108.177 108.800 -0.010 0.000 2.753 264 G HA2 0.824 4.795 3.960 0.019 0.000 0.303 264 G HA3 0.824 4.795 3.960 0.019 0.000 0.303 264 G C -0.397 174.529 174.900 0.044 0.000 1.242 264 G CA -0.076 45.028 45.100 0.006 0.000 0.810 264 G HN 2.030 nan 8.290 nan 0.000 0.515 265 A N -0.085 122.762 122.820 0.044 0.000 2.587 265 A HA 0.500 4.832 4.320 0.019 0.000 0.235 265 A C 0.422 178.053 177.584 0.078 0.000 1.044 265 A CA 1.512 53.590 52.037 0.068 0.000 0.754 265 A CB -0.512 18.511 19.000 0.038 0.000 0.968 265 A HN 1.361 nan 8.150 nan 0.000 0.509 266 E N 1.020 121.295 120.200 0.126 0.000 2.419 266 E HA 0.370 4.731 4.350 0.019 0.000 0.285 266 E C -0.578 176.145 176.600 0.205 0.000 1.079 266 E CA -0.635 55.840 56.400 0.124 0.000 0.864 266 E CB 0.142 29.905 29.700 0.106 0.000 1.216 266 E HN 0.649 nan 8.360 nan 0.000 0.428 267 Q N 0.800 120.680 119.800 0.135 0.000 2.494 267 Q HA -0.284 4.068 4.340 0.019 0.000 0.266 267 Q C 0.836 176.810 176.000 -0.044 0.000 1.053 267 Q CA 1.306 57.186 55.803 0.127 0.000 1.029 267 Q CB -1.974 26.926 28.738 0.269 0.000 1.423 267 Q HN 1.502 nan 8.270 nan 0.000 0.516 268 G N -1.593 107.152 108.800 -0.092 0.000 2.199 268 G HA2 -0.319 3.653 3.960 0.019 0.000 0.254 268 G HA3 -0.319 3.653 3.960 0.019 0.000 0.254 268 G C -0.148 174.533 174.900 -0.365 0.000 0.982 268 G CA 0.170 45.112 45.100 -0.262 0.000 0.632 268 G HN 0.299 nan 8.290 nan 0.000 0.529 269 F N 2.512 122.464 119.950 0.003 0.000 2.404 269 F HA 0.625 5.159 4.527 0.012 0.000 0.339 269 F C 1.253 177.054 175.800 0.003 0.000 1.105 269 F CA -0.281 57.722 58.000 0.006 0.000 1.087 269 F CB 1.596 40.608 39.000 0.019 0.000 1.143 269 F HN 0.261 nan 8.300 nan 0.000 0.491 270 S N 1.293 117.098 115.700 0.174 0.000 2.608 270 S HA 0.281 4.762 4.470 0.019 0.000 0.261 270 S C 1.408 176.072 174.600 0.106 0.000 1.314 270 S CA -0.283 57.974 58.200 0.095 0.000 0.992 270 S CB 0.996 64.227 63.200 0.051 0.000 0.935 270 S HN 0.858 nan 8.310 nan 0.000 0.564 271 G N 0.409 109.249 108.800 0.067 0.000 2.432 271 G HA2 -0.143 3.829 3.960 0.019 0.000 0.219 271 G HA3 -0.143 3.829 3.960 0.019 0.000 0.219 271 G C 1.543 176.482 174.900 0.066 0.000 1.135 271 G CA 0.336 45.469 45.100 0.055 0.000 0.767 271 G HN 0.770 nan 8.290 nan 0.000 0.550 272 R N 0.273 120.820 120.500 0.078 0.000 2.075 272 R HA 0.032 4.383 4.340 0.019 0.000 0.232 272 R C 2.517 178.875 176.300 0.096 0.000 1.126 272 R CA 1.371 57.526 56.100 0.092 0.000 0.963 272 R CB -0.245 30.123 30.300 0.114 0.000 0.858 272 R HN 0.414 nan 8.270 nan 0.000 0.435 273 E N 0.090 120.355 120.200 0.107 0.000 2.077 273 E HA -0.154 4.208 4.350 0.019 0.000 0.193 273 E C 2.008 178.635 176.600 0.045 0.000 0.989 273 E CA 1.371 57.831 56.400 0.099 0.000 0.800 273 E CB 0.017 29.828 29.700 0.186 0.000 0.746 273 E HN 0.072 nan 8.360 nan 0.000 0.452 274 V N 1.215 121.165 119.914 0.059 0.000 2.307 274 V HA -0.264 3.867 4.120 0.019 0.000 0.245 274 V C 2.289 178.437 176.094 0.090 0.000 1.045 274 V CA 1.473 63.794 62.300 0.036 0.000 1.024 274 V CB -0.363 31.498 31.823 0.062 0.000 0.651 274 V HN 0.349 nan 8.190 nan 0.000 0.449 275 M N -0.218 119.437 119.600 0.092 0.000 2.159 275 M HA -0.150 4.341 4.480 0.019 0.000 0.263 275 M C 2.386 178.797 176.300 0.185 0.000 1.063 275 M CA 2.071 57.448 55.300 0.128 0.000 1.110 275 M CB -0.967 31.676 32.600 0.073 0.000 1.374 275 M HN 0.441 nan 8.290 nan 0.000 0.411 276 A N 0.156 123.049 122.820 0.122 0.000 1.930 276 A HA -0.153 4.179 4.320 0.019 0.000 0.217 276 A C 1.990 179.626 177.584 0.088 0.000 1.175 276 A CA 1.527 53.628 52.037 0.106 0.000 0.627 276 A CB -0.583 18.463 19.000 0.076 0.000 0.815 276 A HN 0.528 nan 8.150 nan 0.000 0.443 277 E N -1.369 118.870 120.200 0.064 0.000 2.106 277 E HA -0.127 4.234 4.350 0.019 0.000 0.192 277 E C 1.662 178.302 176.600 0.066 0.000 0.984 277 E CA 1.096 57.510 56.400 0.023 0.000 0.806 277 E CB -0.238 29.438 29.700 -0.040 0.000 0.750 277 E HN 0.737 nan 8.360 nan 0.000 0.458 278 F N 1.811 121.766 119.950 0.009 0.000 2.095 278 F HA -0.210 4.325 4.527 0.013 0.000 0.298 278 F C 2.376 178.202 175.800 0.043 0.000 1.104 278 F CA 1.696 59.718 58.000 0.037 0.000 1.232 278 F CB -0.050 38.987 39.000 0.061 0.000 0.987 278 F HN -0.211 nan 8.300 nan 0.000 0.475 279 R N 0.368 120.951 120.500 0.140 0.000 2.080 279 R HA -0.210 4.141 4.340 0.019 0.000 0.236 279 R C 2.640 178.886 176.300 -0.091 0.000 1.137 279 R CA 1.918 58.042 56.100 0.040 0.000 0.943 279 R CB -0.485 29.918 30.300 0.173 0.000 0.846 279 R HN 0.333 nan 8.270 nan 0.000 0.431 280 R N -0.273 120.199 120.500 -0.047 0.000 2.120 280 R HA -0.078 4.273 4.340 0.019 0.000 0.234 280 R C 1.948 178.188 176.300 -0.100 0.000 1.123 280 R CA 1.455 57.523 56.100 -0.055 0.000 0.975 280 R CB -0.187 30.098 30.300 -0.026 0.000 0.866 280 R HN 0.336 nan 8.270 nan 0.000 0.446 281 A N -0.285 122.446 122.820 -0.150 0.000 1.970 281 A HA -0.083 4.248 4.320 0.019 0.000 0.216 281 A C 2.037 179.499 177.584 -0.204 0.000 1.170 281 A CA 1.593 53.538 52.037 -0.154 0.000 0.645 281 A CB -0.365 18.551 19.000 -0.140 0.000 0.816 281 A HN 0.586 nan 8.150 nan 0.000 0.447 282 T N -5.322 109.022 114.554 -0.350 0.000 3.037 282 T HA 0.394 4.756 4.350 0.019 0.000 0.252 282 T C 1.496 176.086 174.700 -0.183 0.000 1.073 282 T CA 1.167 63.075 62.100 -0.320 0.000 1.091 282 T CB 0.098 68.628 68.868 -0.563 0.000 0.935 282 T HN 1.627 nan 8.240 nan 0.000 0.488 283 G N 1.419 110.128 108.800 -0.152 0.000 2.148 283 G HA2 -0.210 3.762 3.960 0.019 0.000 0.254 283 G HA3 -0.210 3.762 3.960 0.019 0.000 0.254 283 G C -0.082 174.807 174.900 -0.018 0.000 0.981 283 G CA 0.303 45.366 45.100 -0.061 0.000 0.670 283 G HN 0.637 nan 8.290 nan 0.000 0.528 284 L N 1.196 122.401 121.223 -0.030 0.000 2.350 284 L HA 0.468 4.819 4.340 0.019 0.000 0.275 284 L C -1.724 175.252 176.870 0.177 0.000 1.099 284 L CA -2.188 52.710 54.840 0.096 0.000 0.808 284 L CB 1.305 43.475 42.059 0.185 0.000 1.149 284 L HN -0.106 nan 8.230 nan 0.000 0.442 285 P HA 0.191 nan 4.420 nan 0.000 0.278 285 P C -0.863 176.599 177.300 0.270 0.000 1.238 285 P CA -0.400 62.818 63.100 0.196 0.000 0.794 285 P CB 1.072 32.871 31.700 0.164 0.000 0.955 286 T N -1.124 113.555 114.554 0.209 0.000 2.912 286 T HA 0.846 5.207 4.350 0.019 0.000 0.288 286 T C -0.671 174.077 174.700 0.080 0.000 1.030 286 T CA -0.867 61.346 62.100 0.189 0.000 1.020 286 T CB 1.711 70.685 68.868 0.177 0.000 1.056 286 T HN 0.403 nan 8.240 nan 0.000 0.480 287 A N 0.998 123.866 122.820 0.080 0.000 2.469 287 A HA 0.918 5.249 4.320 0.019 0.000 0.299 287 A C -0.180 177.410 177.584 0.010 0.000 1.098 287 A CA -0.898 51.130 52.037 -0.016 0.000 0.737 287 A CB 1.991 20.955 19.000 -0.060 0.000 1.312 287 A HN 1.125 nan 8.150 nan 0.000 0.414 288 T N 0.137 114.686 114.554 -0.008 0.000 2.932 288 T HA 0.477 4.839 4.350 0.019 0.000 0.318 288 T C -0.884 173.833 174.700 0.028 0.000 1.265 288 T CA -0.167 61.939 62.100 0.010 0.000 1.036 288 T CB 0.897 69.776 68.868 0.018 0.000 1.209 288 T HN 0.929 nan 8.240 nan 0.000 0.484 289 N N 3.217 121.933 118.700 0.027 0.000 2.240 289 N HA 0.177 4.929 4.740 0.019 0.000 0.240 289 N C 0.432 175.913 175.510 -0.048 0.000 1.277 289 N CA -0.284 52.778 53.050 0.020 0.000 0.873 289 N CB 0.571 38.999 38.487 -0.098 0.000 1.222 289 N HN 0.520 nan 8.380 nan 0.000 0.507 290 M N 0.064 119.647 119.600 -0.029 0.000 2.180 290 M HA 0.306 4.798 4.480 0.019 0.000 0.266 290 M C 1.585 177.862 176.300 -0.038 0.000 1.200 290 M CA 0.259 55.521 55.300 -0.063 0.000 1.101 290 M CB 0.544 33.114 32.600 -0.051 0.000 1.769 290 M HN 0.094 nan 8.290 nan 0.000 0.609 291 I N -1.936 118.636 120.570 0.002 0.000 3.860 291 I HA 0.488 4.669 4.170 0.019 0.000 0.319 291 I C 0.526 176.680 176.117 0.062 0.000 1.279 291 I CA -0.071 61.245 61.300 0.026 0.000 1.220 291 I CB 0.409 38.430 38.000 0.035 0.000 1.027 291 I HN 0.035 nan 8.210 nan 0.000 0.428 292 A N 1.448 124.319 122.820 0.086 0.000 3.300 292 A HA 0.452 4.784 4.320 0.019 0.000 0.300 292 A C 0.533 178.270 177.584 0.255 0.000 1.099 292 A CA 0.081 52.210 52.037 0.154 0.000 0.846 292 A CB -0.470 18.624 19.000 0.157 0.000 1.255 292 A HN 0.359 nan 8.150 nan 0.000 0.519 293 T N -2.900 111.705 114.554 0.085 0.000 3.044 293 T HA 0.398 4.760 4.350 0.019 0.000 0.260 293 T C 0.079 174.372 174.700 -0.679 0.000 1.019 293 T CA 0.690 62.758 62.100 -0.053 0.000 0.921 293 T CB -0.336 68.396 68.868 -0.227 0.000 1.053 293 T HN 0.639 nan 8.240 nan 0.000 0.533 294 D N -1.589 118.503 120.400 -0.513 0.000 2.643 294 D HA 0.299 4.951 4.640 0.019 0.000 0.283 294 D C -0.006 176.172 176.300 -0.204 0.000 1.242 294 D CA -1.144 52.438 54.000 -0.697 0.000 0.863 294 D CB -0.041 40.544 40.800 -0.358 0.000 1.382 294 D HN 0.037 nan 8.370 nan 0.000 0.444 295 W N -0.220 121.130 121.300 0.083 0.000 2.402 295 W HA 0.074 4.739 4.660 0.008 0.000 0.286 295 W C 2.524 179.117 176.519 0.123 0.000 1.221 295 W CA 0.694 58.166 57.345 0.211 0.000 1.257 295 W CB -0.100 29.475 29.460 0.191 0.000 1.120 295 W HN 0.411 nan 8.180 nan 0.000 0.551 296 R N 0.850 121.507 120.500 0.263 0.000 2.073 296 R HA -0.212 4.139 4.340 0.019 0.000 0.234 296 R C 2.018 178.423 176.300 0.174 0.000 1.134 296 R CA 1.943 58.148 56.100 0.175 0.000 0.952 296 R CB -0.467 29.922 30.300 0.149 0.000 0.850 296 R HN 0.256 nan 8.270 nan 0.000 0.433 297 Q N -0.243 119.660 119.800 0.173 0.000 2.084 297 Q HA -0.207 4.144 4.340 0.019 0.000 0.202 297 Q C 2.102 178.218 176.000 0.193 0.000 0.978 297 Q CA 1.761 57.675 55.803 0.186 0.000 0.844 297 Q CB -0.108 28.692 28.738 0.105 0.000 0.898 297 Q HN 0.266 nan 8.270 nan 0.000 0.426 298 M N 0.328 120.057 119.600 0.214 0.000 2.080 298 M HA -0.104 4.387 4.480 0.019 0.000 0.260 298 M C 1.949 178.375 176.300 0.209 0.000 1.068 298 M CA 2.064 57.510 55.300 0.244 0.000 1.109 298 M CB -0.874 31.918 32.600 0.320 0.000 1.342 298 M HN 0.215 nan 8.290 nan 0.000 0.405 299 G N -0.832 108.064 108.800 0.161 0.000 2.476 299 G HA2 -0.265 3.706 3.960 0.019 0.000 0.218 299 G HA3 -0.265 3.706 3.960 0.019 0.000 0.218 299 G C 1.463 176.324 174.900 -0.066 0.000 1.164 299 G CA 1.330 46.442 45.100 0.019 0.000 0.768 299 G HN 0.601 nan 8.290 nan 0.000 0.560 300 H N 0.224 119.373 119.070 0.132 0.000 2.423 300 H HA -0.023 4.536 4.556 0.005 0.000 0.297 300 H C 2.915 178.303 175.328 0.101 0.000 1.075 300 H CA 1.534 57.643 56.048 0.102 0.000 1.342 300 H CB -0.648 29.167 29.762 0.088 0.000 1.395 300 H HN 0.253 nan 8.280 nan 0.000 0.530 301 T N 1.743 116.417 114.554 0.198 0.000 2.684 301 T HA -0.111 4.250 4.350 0.019 0.000 0.267 301 T C 2.441 177.221 174.700 0.134 0.000 1.036 301 T CA 1.014 63.209 62.100 0.159 0.000 1.148 301 T CB -0.343 68.617 68.868 0.152 0.000 0.863 301 T HN 0.188 nan 8.240 nan 0.000 0.436 302 L N 0.689 121.993 121.223 0.134 0.000 2.046 302 L HA -0.101 4.251 4.340 0.019 0.000 0.208 302 L C 2.884 179.795 176.870 0.068 0.000 1.077 302 L CA 1.026 55.929 54.840 0.106 0.000 0.747 302 L CB -0.701 41.431 42.059 0.123 0.000 0.896 302 L HN 0.206 nan 8.230 nan 0.000 0.432 303 S N 0.119 115.866 115.700 0.079 0.000 2.370 303 S HA -0.118 4.363 4.470 0.019 0.000 0.226 303 S C 1.928 176.573 174.600 0.077 0.000 1.033 303 S CA 1.327 59.570 58.200 0.072 0.000 1.011 303 S CB -0.243 63.022 63.200 0.108 0.000 0.852 303 S HN 0.300 nan 8.310 nan 0.000 0.457 304 L N 0.577 121.859 121.223 0.100 0.000 2.375 304 L HA 0.132 4.484 4.340 0.019 0.000 0.215 304 L C 0.320 177.236 176.870 0.075 0.000 1.108 304 L CA 0.276 55.170 54.840 0.090 0.000 0.830 304 L CB -0.298 41.827 42.059 0.110 0.000 0.959 304 L HN 0.270 nan 8.230 nan 0.000 0.457 305 Q N -0.239 119.608 119.800 0.077 0.000 2.464 305 Q HA -0.189 4.162 4.340 0.019 0.000 0.304 305 Q C 0.891 176.940 176.000 0.083 0.000 1.401 305 Q CA 0.431 56.277 55.803 0.071 0.000 0.806 305 Q CB -1.708 27.061 28.738 0.051 0.000 1.134 305 Q HN 0.419 nan 8.270 nan 0.000 0.411 306 S N -1.299 114.458 115.700 0.095 0.000 2.478 306 S HA 0.145 4.626 4.470 0.019 0.000 0.222 306 S C 0.693 175.354 174.600 0.103 0.000 1.008 306 S CA 0.366 58.627 58.200 0.102 0.000 0.928 306 S CB 0.826 64.087 63.200 0.101 0.000 0.781 306 S HN 0.295 nan 8.310 nan 0.000 0.518 307 V N 2.304 122.272 119.914 0.091 0.000 2.638 307 V HA 0.314 4.446 4.120 0.019 0.000 0.306 307 V C -0.561 175.571 176.094 0.063 0.000 1.052 307 V CA -0.707 61.637 62.300 0.074 0.000 0.885 307 V CB 2.041 33.902 31.823 0.062 0.000 0.999 307 V HN 0.097 nan 8.190 nan 0.000 0.424 308 D N 3.020 123.448 120.400 0.047 0.000 2.277 308 D HA 0.239 4.891 4.640 0.019 0.000 0.209 308 D C 0.188 176.478 176.300 -0.017 0.000 0.970 308 D CA 0.794 54.812 54.000 0.030 0.000 0.874 308 D CB 0.499 41.320 40.800 0.035 0.000 0.982 308 D HN 0.491 nan 8.370 nan 0.000 0.504 309 I N 1.490 122.017 120.570 -0.072 0.000 2.466 309 I HA 0.277 4.458 4.170 0.019 0.000 0.279 309 I C -2.617 173.415 176.117 -0.142 0.000 1.033 309 I CA -2.227 58.980 61.300 -0.154 0.000 1.123 309 I CB 2.099 39.887 38.000 -0.354 0.000 1.237 309 I HN -0.351 nan 8.210 nan 0.000 0.460 310 P HA 0.255 nan 4.420 nan 0.000 0.287 310 P C -0.524 176.608 177.300 -0.281 0.000 1.307 310 P CA -0.160 62.861 63.100 -0.132 0.000 0.777 310 P CB 0.642 32.275 31.700 -0.111 0.000 0.883 311 L N 2.754 123.847 121.223 -0.216 0.000 2.358 311 L HA 0.381 4.733 4.340 0.019 0.000 0.274 311 L C 0.866 177.592 176.870 -0.240 0.000 1.136 311 L CA -0.619 54.046 54.840 -0.293 0.000 0.970 311 L CB 0.039 42.033 42.059 -0.109 0.000 1.314 311 L HN 0.320 nan 8.230 nan 0.000 0.427 312 A N 1.736 124.241 122.820 -0.525 0.000 2.915 312 A HA 0.080 4.411 4.320 0.019 0.000 0.292 312 A C 0.192 177.572 177.584 -0.340 0.000 1.632 312 A CA -0.466 51.238 52.037 -0.554 0.000 1.337 312 A CB -0.374 18.042 19.000 -0.973 0.000 1.111 312 A HN 0.599 nan 8.150 nan 0.000 0.569 313 D N 3.520 123.781 120.400 -0.230 0.000 2.450 313 D HA 0.060 4.712 4.640 0.019 0.000 0.247 313 D C -1.342 174.835 176.300 -0.205 0.000 1.162 313 D CA -1.610 52.257 54.000 -0.223 0.000 0.879 313 D CB 1.158 41.798 40.800 -0.267 0.000 1.163 313 D HN 0.203 nan 8.370 nan 0.000 0.472 314 P HA -0.122 nan 4.420 nan 0.000 0.218 314 P C 0.785 178.051 177.300 -0.056 0.000 1.149 314 P CA 1.250 64.338 63.100 -0.021 0.000 0.817 314 P CB 0.078 31.752 31.700 -0.045 0.000 0.785 315 H N -0.600 118.518 119.070 0.079 0.000 2.387 315 H HA -0.116 4.451 4.556 0.018 0.000 0.299 315 H C 1.294 176.822 175.328 0.332 0.000 1.099 315 H CA 1.761 57.946 56.048 0.228 0.000 1.315 315 H CB -0.868 29.061 29.762 0.279 0.000 1.380 315 H HN 0.296 nan 8.280 nan 0.000 0.513 316 F N -4.560 115.615 119.950 0.375 0.000 2.654 316 F HA 0.313 4.849 4.527 0.016 0.000 0.303 316 F C 0.516 176.269 175.800 -0.078 0.000 1.099 316 F CA -1.062 56.982 58.000 0.074 0.000 1.270 316 F CB -0.380 38.608 39.000 -0.021 0.000 1.024 316 F HN -0.019 nan 8.300 nan 0.000 0.548 317 W N 1.956 123.208 121.300 -0.078 0.000 2.865 317 W HA 0.289 4.957 4.660 0.013 0.000 0.300 317 W C 0.321 176.866 176.519 0.043 0.000 1.096 317 W CA 1.224 58.553 57.345 -0.027 0.000 1.524 317 W CB 0.389 29.773 29.460 -0.127 0.000 0.991 317 W HN 0.255 nan 8.180 nan 0.000 0.571 318 T N -2.962 111.738 114.554 0.244 0.000 0.541 318 T HA -0.308 4.054 4.350 0.019 0.000 0.774 318 T C 0.431 175.233 174.700 0.169 0.000 0.992 318 T CA 0.486 62.697 62.100 0.184 0.000 4.077 318 T CB -0.853 68.128 68.868 0.188 0.000 2.303 318 T HN 0.097 nan 8.240 nan 0.000 0.398 319 M N 1.437 121.109 119.600 0.119 0.000 2.059 319 M HA -0.117 4.374 4.480 0.019 0.000 0.259 319 M C 2.759 179.132 176.300 0.121 0.000 1.072 319 M CA 2.584 57.946 55.300 0.103 0.000 1.117 319 M CB -0.592 32.052 32.600 0.073 0.000 1.320 319 M HN 0.798 nan 8.290 nan 0.000 0.408 320 Q N 0.020 119.902 119.800 0.137 0.000 2.181 320 Q HA -0.112 4.239 4.340 0.019 0.000 0.205 320 Q C 2.197 178.300 176.000 0.171 0.000 0.980 320 Q CA 1.375 57.259 55.803 0.135 0.000 0.862 320 Q CB -0.542 28.281 28.738 0.141 0.000 0.905 320 Q HN 0.713 nan 8.270 nan 0.000 0.429 321 G N 0.176 109.125 108.800 0.247 0.000 2.403 321 G HA2 -0.247 3.724 3.960 0.019 0.000 0.216 321 G HA3 -0.247 3.724 3.960 0.019 0.000 0.216 321 G C 1.445 176.494 174.900 0.249 0.000 1.154 321 G CA 0.758 46.085 45.100 0.380 0.000 0.784 321 G HN 0.331 nan 8.290 nan 0.000 0.538 322 S N -0.233 115.566 115.700 0.165 0.000 2.368 322 S HA -0.111 4.370 4.470 0.019 0.000 0.225 322 S C 2.504 177.117 174.600 0.021 0.000 1.030 322 S CA 1.486 59.723 58.200 0.062 0.000 0.999 322 S CB -0.246 63.068 63.200 0.190 0.000 0.844 322 S HN 0.117 nan 8.310 nan 0.000 0.459 323 V N 2.174 122.070 119.914 -0.029 0.000 2.407 323 V HA -0.097 4.034 4.120 0.019 0.000 0.248 323 V C 2.692 178.708 176.094 -0.129 0.000 1.055 323 V CA 1.712 63.908 62.300 -0.173 0.000 1.049 323 V CB -0.671 31.087 31.823 -0.109 0.000 0.662 323 V HN 0.426 nan 8.190 nan 0.000 0.455 324 R N -0.363 120.151 120.500 0.025 0.000 2.115 324 R HA -0.091 4.260 4.340 0.019 0.000 0.230 324 R C 2.207 178.581 176.300 0.124 0.000 1.111 324 R CA 1.273 57.430 56.100 0.096 0.000 0.976 324 R CB -0.387 30.062 30.300 0.249 0.000 0.870 324 R HN 0.448 nan 8.270 nan 0.000 0.445 325 V N 0.765 120.706 119.914 0.044 0.000 2.453 325 V HA -0.177 3.954 4.120 0.019 0.000 0.247 325 V C 2.481 178.550 176.094 -0.043 0.000 1.048 325 V CA 1.752 64.012 62.300 -0.066 0.000 1.049 325 V CB -0.659 30.861 31.823 -0.504 0.000 0.672 325 V HN 0.332 nan 8.190 nan 0.000 0.457 326 A N -0.395 122.271 122.820 -0.258 0.000 1.908 326 A HA -0.310 4.021 4.320 0.019 0.000 0.218 326 A C 2.197 179.611 177.584 -0.284 0.000 1.181 326 A CA 2.108 53.760 52.037 -0.640 0.000 0.627 326 A CB -0.479 17.681 19.000 -1.399 0.000 0.818 326 A HN 0.630 nan 8.150 nan 0.000 0.445 327 Q N -1.328 118.347 119.800 -0.207 0.000 2.079 327 Q HA -0.125 4.227 4.340 0.019 0.000 0.200 327 Q C 2.210 178.138 176.000 -0.121 0.000 0.974 327 Q CA 1.578 57.310 55.803 -0.118 0.000 0.840 327 Q CB -0.283 28.394 28.738 -0.101 0.000 0.898 327 Q HN 0.800 nan 8.270 nan 0.000 0.430 328 M N 0.019 119.525 119.600 -0.155 0.000 2.213 328 M HA -0.187 4.304 4.480 0.019 0.000 0.263 328 M C 1.797 177.923 176.300 -0.291 0.000 1.062 328 M CA 1.281 56.372 55.300 -0.349 0.000 1.105 328 M CB -0.105 32.351 32.600 -0.239 0.000 1.385 328 M HN 0.352 nan 8.290 nan 0.000 0.417 329 C N -0.019 119.245 119.300 -0.061 0.000 2.432 329 C HA -0.179 4.292 4.460 0.019 0.000 0.277 329 C C 2.622 177.655 174.990 0.071 0.000 1.249 329 C CA 1.514 60.562 59.018 0.051 0.000 1.725 329 C CB -1.612 26.207 27.740 0.131 0.000 2.028 329 C HN 0.690 nan 8.230 nan 0.000 0.477 330 H N 1.268 120.310 119.070 -0.047 0.000 2.319 330 H HA -0.135 4.434 4.556 0.021 0.000 0.299 330 H C 1.972 177.293 175.328 -0.013 0.000 1.092 330 H CA 2.204 58.232 56.048 -0.033 0.000 1.302 330 H CB -0.309 29.410 29.762 -0.072 0.000 1.373 330 H HN 0.553 nan 8.280 nan 0.000 0.497 331 E N -1.208 118.874 120.200 -0.196 0.000 2.204 331 E HA -0.103 4.258 4.350 0.019 0.000 0.194 331 E C 0.867 177.505 176.600 0.063 0.000 0.989 331 E CA 0.779 57.065 56.400 -0.191 0.000 0.824 331 E CB 0.086 29.650 29.700 -0.226 0.000 0.756 331 E HN 0.445 nan 8.360 nan 0.000 0.477 332 F N -1.111 118.812 119.950 -0.045 0.000 2.678 332 F HA 0.345 4.903 4.527 0.051 0.000 0.305 332 F C 1.496 177.284 175.800 -0.019 0.000 1.090 332 F CA 0.304 58.292 58.000 -0.020 0.000 1.272 332 F CB 0.787 39.799 39.000 0.020 0.000 1.060 332 F HN 0.040 nan 8.300 nan 0.000 0.576 333 G N 0.787 109.670 108.800 0.137 0.000 2.141 333 G HA2 -0.242 3.729 3.960 0.019 0.000 0.231 333 G HA3 -0.242 3.729 3.960 0.019 0.000 0.231 333 G C 0.323 175.285 174.900 0.103 0.000 0.984 333 G CA 0.086 45.238 45.100 0.088 0.000 0.660 333 G HN 0.246 nan 8.290 nan 0.000 0.525 334 L N -0.132 121.170 121.223 0.131 0.000 2.567 334 L HA 0.714 5.066 4.340 0.019 0.000 0.238 334 L C 0.633 177.562 176.870 0.098 0.000 1.168 334 L CA -0.397 54.509 54.840 0.110 0.000 0.817 334 L CB 1.123 43.258 42.059 0.128 0.000 1.409 334 L HN 0.126 nan 8.230 nan 0.000 0.502 335 T N -0.837 113.759 114.554 0.070 0.000 2.841 335 T HA 0.217 4.579 4.350 0.019 0.000 0.285 335 T C -1.072 173.678 174.700 0.084 0.000 0.991 335 T CA -0.358 61.787 62.100 0.074 0.000 0.966 335 T CB 1.106 69.984 68.868 0.017 0.000 0.962 335 T HN 0.437 nan 8.240 nan 0.000 0.438 336 W N 2.918 124.172 121.300 -0.076 0.000 2.251 336 W HA 0.611 5.279 4.660 0.014 0.000 0.329 336 W C 0.312 176.760 176.519 -0.118 0.000 1.234 336 W CA 0.308 57.588 57.345 -0.109 0.000 1.228 336 W CB 0.693 30.088 29.460 -0.108 0.000 1.135 336 W HN 0.862 nan 8.180 nan 0.000 0.576 337 G N 1.730 110.025 108.800 -0.842 0.000 2.721 337 G HA2 0.525 4.496 3.960 0.019 0.000 0.296 337 G HA3 0.525 4.496 3.960 0.019 0.000 0.296 337 G C -1.797 172.190 174.900 -1.523 0.000 1.383 337 G CA -0.751 43.776 45.100 -0.956 0.000 0.788 337 G HN 0.544 nan 8.290 nan 0.000 0.500 338 S N -1.336 113.794 115.700 -0.949 0.000 2.546 338 S HA 0.575 5.056 4.470 0.019 0.000 0.274 338 S C -1.224 173.171 174.600 -0.342 0.000 1.121 338 S CA -0.746 57.024 58.200 -0.717 0.000 0.887 338 S CB 1.407 64.215 63.200 -0.655 0.000 1.094 338 S HN 0.958 nan 8.310 nan 0.000 0.474 339 H N 2.041 120.948 119.070 -0.272 0.000 2.502 339 H HA 0.761 5.329 4.556 0.020 0.000 0.338 339 H C -0.865 174.444 175.328 -0.031 0.000 1.155 339 H CA -0.236 55.767 56.048 -0.075 0.000 1.237 339 H CB 1.732 31.550 29.762 0.095 0.000 1.534 339 H HN 0.549 nan 8.280 nan 0.000 0.523 340 S N 2.278 117.563 115.700 -0.692 0.000 2.632 340 S HA 0.507 4.988 4.470 0.019 0.000 0.289 340 S C -1.247 173.217 174.600 -0.226 0.000 1.115 340 S CA -0.770 57.257 58.200 -0.289 0.000 0.889 340 S CB 1.189 64.492 63.200 0.172 0.000 1.116 340 S HN 0.861 nan 8.310 nan 0.000 0.486 341 N N 0.894 119.521 118.700 -0.122 0.000 2.284 341 N HA 0.407 5.159 4.740 0.019 0.000 0.289 341 N C -1.756 173.401 175.510 -0.588 0.000 1.179 341 N CA -0.881 51.910 53.050 -0.431 0.000 0.774 341 N CB 0.910 39.288 38.487 -0.181 0.000 1.548 341 N HN 0.617 nan 8.380 nan 0.000 0.473 342 N N 1.050 119.126 118.700 -1.040 0.000 2.219 342 N HA 0.008 4.760 4.740 0.019 0.000 0.263 342 N C -0.893 174.284 175.510 -0.555 0.000 1.269 342 N CA 0.920 53.455 53.050 -0.857 0.000 0.831 342 N CB -0.046 37.763 38.487 -1.130 0.000 1.059 342 N HN 0.574 nan 8.380 nan 0.000 0.475 343 H N -0.857 117.994 119.070 -0.365 0.000 2.960 343 H HA 0.577 5.144 4.556 0.019 0.000 0.323 343 H C -1.232 174.177 175.328 0.134 0.000 1.326 343 H CA -1.024 55.014 56.048 -0.017 0.000 1.124 343 H CB 0.339 30.172 29.762 0.119 0.000 1.853 343 H HN 0.281 nan 8.280 nan 0.000 0.536 344 F N 0.063 120.354 119.950 0.568 0.000 2.362 344 F HA 0.166 4.704 4.527 0.019 0.000 0.340 344 F C 1.494 177.376 175.800 0.137 0.000 1.088 344 F CA -0.231 58.061 58.000 0.487 0.000 1.096 344 F CB 0.649 39.861 39.000 0.355 0.000 1.486 344 F HN 0.800 nan 8.300 nan 0.000 0.500 345 D N -0.391 120.041 120.400 0.053 0.000 2.347 345 D HA -0.063 4.588 4.640 0.019 0.000 0.215 345 D C 1.768 177.860 176.300 -0.347 0.000 0.976 345 D CA 1.034 54.751 54.000 -0.472 0.000 0.884 345 D CB -0.384 40.155 40.800 -0.435 0.000 0.915 345 D HN 0.439 nan 8.370 nan 0.000 0.526 346 I N 0.659 121.166 120.570 -0.105 0.000 2.233 346 I HA -0.204 3.977 4.170 0.019 0.000 0.243 346 I C 2.277 178.311 176.117 -0.138 0.000 1.093 346 I CA 0.763 61.989 61.300 -0.124 0.000 1.380 346 I CB -0.187 37.800 38.000 -0.023 0.000 1.067 346 I HN -0.093 nan 8.210 nan 0.000 0.413 347 S N 0.952 116.657 115.700 0.008 0.000 2.382 347 S HA -0.169 4.312 4.470 0.019 0.000 0.228 347 S C 1.911 176.265 174.600 -0.409 0.000 1.027 347 S CA 1.147 59.385 58.200 0.063 0.000 0.991 347 S CB -0.404 62.966 63.200 0.283 0.000 0.823 347 S HN 0.274 nan 8.310 nan 0.000 0.469 348 L N 2.150 122.986 121.223 -0.644 0.000 1.990 348 L HA -0.155 4.196 4.340 0.019 0.000 0.213 348 L C 2.372 178.609 176.870 -1.056 0.000 1.072 348 L CA 2.196 56.344 54.840 -1.153 0.000 0.755 348 L CB -1.225 40.308 42.059 -0.878 0.000 0.889 348 L HN 0.253 nan 8.230 nan 0.000 0.432 349 A N -0.842 121.450 122.820 -0.880 0.000 1.883 349 A HA -0.281 4.050 4.320 0.019 0.000 0.217 349 A C 2.310 179.776 177.584 -0.197 0.000 1.186 349 A CA 2.360 53.983 52.037 -0.690 0.000 0.624 349 A CB -0.652 17.907 19.000 -0.736 0.000 0.822 349 A HN 0.560 nan 8.150 nan 0.000 0.444 350 M N -0.876 118.604 119.600 -0.200 0.000 2.082 350 M HA -0.192 4.299 4.480 0.019 0.000 0.258 350 M C 2.057 178.377 176.300 0.034 0.000 1.069 350 M CA 2.373 57.647 55.300 -0.045 0.000 1.102 350 M CB -0.632 31.934 32.600 -0.056 0.000 1.336 350 M HN 0.719 nan 8.290 nan 0.000 0.404 351 F N -1.990 117.954 119.950 -0.010 0.000 2.512 351 F HA 0.127 4.665 4.527 0.020 0.000 0.296 351 F C 2.072 177.927 175.800 0.091 0.000 1.110 351 F CA 0.613 58.637 58.000 0.039 0.000 1.446 351 F CB -1.521 37.495 39.000 0.026 0.000 1.092 351 F HN -0.115 nan 8.300 nan 0.000 0.554 352 T N -0.048 114.458 114.554 -0.080 0.000 2.708 352 T HA -0.196 4.165 4.350 0.019 0.000 0.266 352 T C 1.513 176.211 174.700 -0.003 0.000 1.037 352 T CA 2.348 64.444 62.100 -0.005 0.000 1.146 352 T CB -0.569 68.294 68.868 -0.008 0.000 0.865 352 T HN 0.459 nan 8.240 nan 0.000 0.435 353 H N -0.069 119.044 119.070 0.073 0.000 2.387 353 H HA 0.001 4.568 4.556 0.018 0.000 0.299 353 H C 2.297 177.646 175.328 0.035 0.000 1.090 353 H CA 1.224 57.301 56.048 0.048 0.000 1.332 353 H CB -0.310 29.472 29.762 0.033 0.000 1.386 353 H HN 0.091 nan 8.280 nan 0.000 0.516 354 V N 0.466 120.490 119.914 0.183 0.000 2.295 354 V HA -0.267 3.865 4.120 0.019 0.000 0.246 354 V C 2.526 178.639 176.094 0.031 0.000 1.049 354 V CA 1.722 64.095 62.300 0.121 0.000 1.024 354 V CB -0.865 31.081 31.823 0.205 0.000 0.648 354 V HN 0.593 nan 8.190 nan 0.000 0.447 355 A N -0.185 122.744 122.820 0.181 0.000 1.969 355 A HA -0.057 4.274 4.320 0.019 0.000 0.218 355 A C 2.369 179.927 177.584 -0.043 0.000 1.169 355 A CA 1.751 53.863 52.037 0.126 0.000 0.635 355 A CB -0.661 18.563 19.000 0.373 0.000 0.810 355 A HN 0.580 nan 8.150 nan 0.000 0.445 356 A N -0.491 122.321 122.820 -0.014 0.000 2.019 356 A HA 0.216 4.547 4.320 0.019 0.000 0.219 356 A C 2.096 179.629 177.584 -0.086 0.000 1.164 356 A CA 1.746 53.753 52.037 -0.050 0.000 0.644 356 A CB -0.536 18.434 19.000 -0.048 0.000 0.805 356 A HN 1.087 nan 8.150 nan 0.000 0.449 357 A N -1.222 121.528 122.820 -0.116 0.000 2.387 357 A HA 0.650 4.982 4.320 0.019 0.000 0.234 357 A C 1.040 178.459 177.584 -0.275 0.000 1.253 357 A CA 0.547 52.493 52.037 -0.152 0.000 0.894 357 A CB -0.481 18.459 19.000 -0.099 0.000 0.963 357 A HN 0.850 nan 8.150 nan 0.000 0.508 358 A N 1.752 124.326 122.820 -0.410 0.000 2.320 358 A HA 0.623 4.954 4.320 0.019 0.000 0.287 358 A C -2.662 174.689 177.584 -0.388 0.000 1.181 358 A CA -1.452 50.223 52.037 -0.603 0.000 0.831 358 A CB 0.091 18.454 19.000 -1.062 0.000 1.102 358 A HN 0.210 nan 8.150 nan 0.000 0.513 359 P HA 0.479 nan 4.420 nan 0.000 0.276 359 P C 0.846 177.831 177.300 -0.526 0.000 1.244 359 P CA 1.202 64.045 63.100 -0.429 0.000 0.801 359 P CB 0.944 32.348 31.700 -0.494 0.000 1.006 360 G N -0.505 107.951 108.800 -0.573 0.000 2.598 360 G HA2 -0.003 3.969 3.960 0.019 0.000 0.244 360 G HA3 -0.003 3.969 3.960 0.019 0.000 0.244 360 G C -0.288 174.538 174.900 -0.123 0.000 1.302 360 G CA 0.049 44.909 45.100 -0.400 0.000 0.903 360 G HN 0.746 nan 8.290 nan 0.000 0.575 361 K N 0.028 120.428 120.400 -0.000 0.000 2.285 361 K HA 0.699 5.030 4.320 0.019 0.000 0.286 361 K C 0.634 177.274 176.600 0.067 0.000 1.072 361 K CA 0.225 56.533 56.287 0.034 0.000 0.913 361 K CB 0.122 32.654 32.500 0.054 0.000 1.067 361 K HN 1.682 nan 8.250 nan 0.000 0.479 362 I N -1.692 118.926 120.570 0.080 0.000 2.863 362 I HA 0.678 4.859 4.170 0.019 0.000 0.311 362 I C 0.376 176.552 176.117 0.099 0.000 1.026 362 I CA -0.799 60.592 61.300 0.152 0.000 1.077 362 I CB 2.426 40.591 38.000 0.275 0.000 1.262 362 I HN 0.430 nan 8.210 nan 0.000 0.461 363 T N 1.914 116.504 114.554 0.060 0.000 2.881 363 T HA 0.615 4.977 4.350 0.019 0.000 0.278 363 T C 0.175 174.877 174.700 0.002 0.000 0.982 363 T CA -0.209 61.885 62.100 -0.009 0.000 0.989 363 T CB 0.966 69.757 68.868 -0.128 0.000 1.058 363 T HN 0.863 nan 8.240 nan 0.000 0.529 364 A N 3.141 125.962 122.820 0.001 0.000 2.511 364 A HA 0.405 4.736 4.320 0.019 0.000 0.242 364 A C 0.282 177.836 177.584 -0.050 0.000 1.069 364 A CA -0.311 51.724 52.037 -0.003 0.000 0.763 364 A CB -0.302 18.685 19.000 -0.022 0.000 1.001 364 A HN 0.676 nan 8.150 nan 0.000 0.498 365 I N 2.343 122.901 120.570 -0.021 0.000 2.474 365 I HA 0.128 4.309 4.170 0.019 0.000 0.287 365 I C 0.095 176.146 176.117 -0.111 0.000 1.048 365 I CA -0.446 60.811 61.300 -0.072 0.000 1.383 365 I CB 0.628 38.669 38.000 0.067 0.000 1.412 365 I HN 0.560 nan 8.210 nan 0.000 0.531 366 D N 3.644 123.916 120.400 -0.212 0.000 2.382 366 D HA 0.370 5.022 4.640 0.019 0.000 0.245 366 D C 0.319 176.539 176.300 -0.132 0.000 1.120 366 D CA 0.401 54.268 54.000 -0.222 0.000 0.890 366 D CB 0.973 41.615 40.800 -0.263 0.000 1.201 366 D HN 0.519 nan 8.370 nan 0.000 0.433 367 T N 0.426 115.035 114.554 0.093 0.000 3.097 367 T HA 0.215 4.576 4.350 0.019 0.000 0.332 367 T C -0.332 174.656 174.700 0.481 0.000 1.269 367 T CA -0.548 61.791 62.100 0.399 0.000 1.076 367 T CB 0.642 69.900 68.868 0.651 0.000 1.209 367 T HN 0.348 nan 8.240 nan 0.000 0.474 368 H N 2.618 121.951 119.070 0.437 0.000 2.539 368 H HA 0.251 4.818 4.556 0.018 0.000 0.269 368 H C 1.558 176.993 175.328 0.178 0.000 0.980 368 H CA 0.323 56.541 56.048 0.284 0.000 1.152 368 H CB 0.219 29.977 29.762 -0.007 0.000 1.407 368 H HN 0.618 nan 8.280 nan 0.000 0.564 369 W N 2.129 123.450 121.300 0.035 0.000 2.274 369 W HA -0.331 4.340 4.660 0.018 0.000 0.314 369 W C 1.553 178.074 176.519 0.003 0.000 1.254 369 W CA 2.165 59.488 57.345 -0.037 0.000 1.265 369 W CB -0.267 29.292 29.460 0.165 0.000 1.141 369 W HN 0.394 nan 8.180 nan 0.000 0.505 370 I N -2.247 118.191 120.570 -0.220 0.000 2.423 370 I HA -0.251 3.930 4.170 0.019 0.000 0.254 370 I C 1.957 178.067 176.117 -0.011 0.000 1.151 370 I CA 1.844 62.915 61.300 -0.382 0.000 1.421 370 I CB -1.371 36.169 38.000 -0.766 0.000 1.079 370 I HN -0.090 nan 8.210 nan 0.000 0.431 371 W N 1.089 122.441 121.300 0.087 0.000 2.402 371 W HA -0.059 4.612 4.660 0.018 0.000 0.286 371 W C 2.431 178.861 176.519 -0.148 0.000 1.221 371 W CA 0.602 57.945 57.345 -0.004 0.000 1.257 371 W CB -0.380 28.997 29.460 -0.138 0.000 1.120 371 W HN 0.151 nan 8.180 nan 0.000 0.551 372 Q N -0.165 119.539 119.800 -0.160 0.000 2.391 372 Q HA 0.037 4.388 4.340 0.019 0.000 0.211 372 Q C 0.942 176.633 176.000 -0.515 0.000 0.908 372 Q CA 0.417 56.057 55.803 -0.272 0.000 0.920 372 Q CB -0.246 28.305 28.738 -0.312 0.000 1.056 372 Q HN 0.029 nan 8.270 nan 0.000 0.523 373 E N -0.221 119.443 120.200 -0.894 0.000 2.437 373 E HA 0.136 4.498 4.350 0.019 0.000 0.263 373 E C 0.728 177.190 176.600 -0.230 0.000 1.030 373 E CA 1.236 57.138 56.400 -0.830 0.000 0.934 373 E CB 0.368 29.609 29.700 -0.766 0.000 0.943 373 E HN 0.332 nan 8.360 nan 0.000 0.444 374 G N 4.639 113.391 108.800 -0.080 0.000 3.400 374 G HA2 -0.335 3.636 3.960 0.019 0.000 0.209 374 G HA3 -0.335 3.636 3.960 0.019 0.000 0.209 374 G C 0.652 175.467 174.900 -0.143 0.000 1.411 374 G CA 0.392 45.402 45.100 -0.149 0.000 0.917 374 G HN 0.692 nan 8.290 nan 0.000 0.570 375 N N 0.486 119.084 118.700 -0.170 0.000 2.204 375 N HA 0.336 5.088 4.740 0.019 0.000 0.219 375 N C 0.184 175.730 175.510 0.060 0.000 1.151 375 N CA -0.123 52.885 53.050 -0.069 0.000 0.867 375 N CB 0.541 38.952 38.487 -0.126 0.000 1.043 375 N HN 0.564 nan 8.380 nan 0.000 0.516 376 Q N 1.164 121.042 119.800 0.129 0.000 2.359 376 Q HA 0.486 4.837 4.340 0.019 0.000 0.274 376 Q C -1.216 175.054 176.000 0.450 0.000 1.074 376 Q CA -0.926 55.063 55.803 0.310 0.000 0.810 376 Q CB 2.729 31.701 28.738 0.390 0.000 1.342 376 Q HN 0.350 nan 8.270 nan 0.000 0.427 377 R N 0.689 121.465 120.500 0.461 0.000 2.728 377 R HA 0.329 4.681 4.340 0.019 0.000 0.259 377 R C -1.198 175.214 176.300 0.186 0.000 1.057 377 R CA -0.731 55.640 56.100 0.451 0.000 0.908 377 R CB 0.306 30.829 30.300 0.370 0.000 1.259 377 R HN 0.618 nan 8.270 nan 0.000 0.472 378 L N 0.383 121.653 121.223 0.078 0.000 2.731 378 L HA 0.225 4.577 4.340 0.019 0.000 0.240 378 L C 0.570 177.422 176.870 -0.031 0.000 1.120 378 L CA 0.276 55.061 54.840 -0.093 0.000 0.913 378 L CB 0.940 42.834 42.059 -0.274 0.000 1.213 378 L HN 0.891 nan 8.230 nan 0.000 0.515 379 T N -4.021 110.545 114.554 0.020 0.000 2.940 379 T HA 0.309 4.670 4.350 0.019 0.000 0.288 379 T C 0.866 175.599 174.700 0.055 0.000 1.033 379 T CA -0.815 61.294 62.100 0.015 0.000 1.033 379 T CB 2.014 70.871 68.868 -0.018 0.000 1.079 379 T HN -0.027 nan 8.240 nan 0.000 0.496 380 K N 0.513 120.943 120.400 0.049 0.000 2.097 380 K HA -0.001 4.331 4.320 0.019 0.000 0.205 380 K C 0.399 177.053 176.600 0.090 0.000 1.050 380 K CA 1.156 57.481 56.287 0.063 0.000 0.938 380 K CB 0.038 32.568 32.500 0.048 0.000 0.718 380 K HN 0.685 nan 8.250 nan 0.000 0.442 381 E N 1.198 121.460 120.200 0.104 0.000 2.914 381 E HA 0.210 4.571 4.350 0.019 0.000 0.246 381 E C -2.680 174.030 176.600 0.184 0.000 1.146 381 E CA -1.847 54.635 56.400 0.138 0.000 0.803 381 E CB 1.527 31.301 29.700 0.124 0.000 1.409 381 E HN -0.004 nan 8.360 nan 0.000 0.392 382 P HA -0.083 nan 4.420 nan 0.000 0.263 382 P C -0.387 177.085 177.300 0.288 0.000 1.175 382 P CA 0.228 63.440 63.100 0.186 0.000 0.761 382 P CB 0.234 32.136 31.700 0.336 0.000 0.794 383 F N 1.702 121.626 119.950 -0.044 0.000 2.595 383 F HA 0.063 4.601 4.527 0.018 0.000 0.359 383 F C 1.476 177.308 175.800 0.054 0.000 1.147 383 F CA -0.007 57.968 58.000 -0.040 0.000 1.341 383 F CB -0.412 38.508 39.000 -0.132 0.000 1.104 383 F HN 0.356 nan 8.300 nan 0.000 0.603 384 E N 2.357 122.701 120.200 0.239 0.000 2.221 384 E HA 0.549 4.911 4.350 0.019 0.000 0.268 384 E C -0.968 175.740 176.600 0.181 0.000 0.933 384 E CA -0.807 55.735 56.400 0.237 0.000 0.809 384 E CB 2.348 32.155 29.700 0.179 0.000 1.190 384 E HN 0.339 nan 8.360 nan 0.000 0.406 385 I N 2.376 123.085 120.570 0.230 0.000 2.339 385 I HA 0.279 4.461 4.170 0.019 0.000 0.290 385 I C -0.333 175.808 176.117 0.039 0.000 0.994 385 I CA -0.532 60.844 61.300 0.128 0.000 1.191 385 I CB 0.620 38.683 38.000 0.105 0.000 1.343 385 I HN 0.185 nan 8.210 nan 0.000 0.458 386 K N 4.715 125.089 120.400 -0.043 0.000 2.541 386 K HA 0.441 4.772 4.320 0.019 0.000 0.250 386 K C 0.277 176.802 176.600 -0.125 0.000 0.950 386 K CA -0.758 55.468 56.287 -0.101 0.000 0.805 386 K CB 2.123 34.583 32.500 -0.068 0.000 1.166 386 K HN 0.855 nan 8.250 nan 0.000 0.430 387 G N 1.504 110.194 108.800 -0.184 0.000 2.225 387 G HA2 -0.265 3.707 3.960 0.019 0.000 0.267 387 G HA3 -0.265 3.707 3.960 0.019 0.000 0.267 387 G C 0.774 175.589 174.900 -0.142 0.000 1.024 387 G CA 0.868 45.878 45.100 -0.150 0.000 0.784 387 G HN 1.246 nan 8.290 nan 0.000 0.507 388 G N -2.219 106.423 108.800 -0.263 0.000 2.155 388 G HA2 -0.175 3.796 3.960 0.019 0.000 0.257 388 G HA3 -0.175 3.796 3.960 0.019 0.000 0.257 388 G C 0.263 175.148 174.900 -0.025 0.000 0.983 388 G CA 0.922 45.908 45.100 -0.191 0.000 0.676 388 G HN 1.478 nan 8.290 nan 0.000 0.528 389 L N -0.537 120.663 121.223 -0.038 0.000 2.354 389 L HA 0.795 5.146 4.340 0.019 0.000 0.269 389 L C -0.038 176.838 176.870 0.010 0.000 1.005 389 L CA -1.423 53.419 54.840 0.003 0.000 0.819 389 L CB 2.464 44.516 42.059 -0.013 0.000 1.311 389 L HN -0.081 nan 8.230 nan 0.000 0.423 390 V N 1.527 121.455 119.914 0.023 0.000 2.487 390 V HA 0.338 4.469 4.120 0.019 0.000 0.298 390 V C -0.456 175.599 176.094 -0.065 0.000 1.028 390 V CA -0.862 61.441 62.300 0.006 0.000 0.860 390 V CB 1.693 33.554 31.823 0.063 0.000 0.991 390 V HN 0.617 nan 8.190 nan 0.000 0.427 391 Q N 2.983 122.704 119.800 -0.132 0.000 2.296 391 Q HA 0.326 4.677 4.340 0.019 0.000 0.262 391 Q C -0.343 175.474 176.000 -0.305 0.000 0.981 391 Q CA -0.265 55.427 55.803 -0.185 0.000 0.905 391 Q CB 1.705 30.333 28.738 -0.182 0.000 1.186 391 Q HN 0.568 nan 8.270 nan 0.000 0.399 392 V N 5.955 125.719 119.914 -0.249 0.000 2.470 392 V HA 0.121 4.252 4.120 0.019 0.000 0.276 392 V C -1.838 174.076 176.094 -0.299 0.000 1.040 392 V CA -1.257 60.846 62.300 -0.328 0.000 1.008 392 V CB 0.212 31.895 31.823 -0.232 0.000 0.990 392 V HN 0.623 nan 8.190 nan 0.000 0.477 393 P HA 0.145 nan 4.420 nan 0.000 0.272 393 P C 0.568 177.834 177.300 -0.056 0.000 1.223 393 P CA -0.310 62.664 63.100 -0.211 0.000 0.784 393 P CB 0.722 32.311 31.700 -0.185 0.000 0.923 394 E N 2.455 122.626 120.200 -0.048 0.000 2.190 394 E HA -0.068 4.293 4.350 0.019 0.000 0.191 394 E C 0.233 176.834 176.600 0.001 0.000 0.978 394 E CA 0.709 57.098 56.400 -0.018 0.000 0.839 394 E CB -0.818 28.862 29.700 -0.033 0.000 0.787 394 E HN 0.578 nan 8.360 nan 0.000 0.473 395 K N 2.433 122.831 120.400 -0.004 0.000 2.494 395 K HA 0.116 4.447 4.320 0.019 0.000 0.273 395 K C -2.254 174.348 176.600 0.002 0.000 0.970 395 K CA -1.245 55.041 56.287 -0.003 0.000 0.963 395 K CB -0.422 32.075 32.500 -0.005 0.000 0.913 395 K HN -0.143 nan 8.250 nan 0.000 0.502 396 P HA 0.038 nan 4.420 nan 0.000 0.270 396 P C 0.602 177.857 177.300 -0.075 0.000 1.223 396 P CA 0.747 63.817 63.100 -0.049 0.000 0.785 396 P CB 0.537 32.202 31.700 -0.058 0.000 0.923 397 G N 0.660 109.393 108.800 -0.111 0.000 2.562 397 G HA2 -0.289 3.683 3.960 0.019 0.000 0.250 397 G HA3 -0.289 3.683 3.960 0.019 0.000 0.250 397 G C 0.616 175.378 174.900 -0.230 0.000 1.269 397 G CA 0.081 45.092 45.100 -0.149 0.000 0.919 397 G HN 0.484 nan 8.290 nan 0.000 0.574 398 L N 1.819 122.935 121.223 -0.178 0.000 2.478 398 L HA 0.340 4.692 4.340 0.019 0.000 0.223 398 L C 2.344 179.325 176.870 0.185 0.000 1.140 398 L CA 1.203 55.944 54.840 -0.165 0.000 0.842 398 L CB -0.427 41.586 42.059 -0.077 0.000 0.953 398 L HN 2.147 nan 8.230 nan 0.000 0.452 399 G N 0.889 109.764 108.800 0.124 0.000 2.182 399 G HA2 -0.217 3.754 3.960 0.019 0.000 0.248 399 G HA3 -0.217 3.754 3.960 0.019 0.000 0.248 399 G C 0.034 175.096 174.900 0.270 0.000 1.042 399 G CA 0.278 45.505 45.100 0.211 0.000 0.775 399 G HN 0.310 nan 8.290 nan 0.000 0.501 400 V N -4.120 115.873 119.914 0.132 0.000 3.001 400 V HA 0.935 5.066 4.120 0.019 0.000 0.314 400 V C -0.397 175.712 176.094 0.025 0.000 1.099 400 V CA -1.448 60.899 62.300 0.077 0.000 0.989 400 V CB 2.273 34.069 31.823 -0.044 0.000 1.040 400 V HN 0.238 nan 8.190 nan 0.000 0.434 401 E N 2.439 122.652 120.200 0.022 0.000 2.182 401 E HA 0.450 4.812 4.350 0.019 0.000 0.258 401 E C -0.994 175.604 176.600 -0.003 0.000 0.879 401 E CA -0.791 55.614 56.400 0.007 0.000 0.754 401 E CB 2.334 32.044 29.700 0.016 0.000 1.162 401 E HN 0.741 nan 8.360 nan 0.000 0.419 402 I N 2.521 123.081 120.570 -0.017 0.000 2.752 402 I HA -0.081 4.100 4.170 0.019 0.000 0.287 402 I C -0.017 176.090 176.117 -0.018 0.000 1.188 402 I CA 0.498 61.782 61.300 -0.027 0.000 1.427 402 I CB 0.422 38.399 38.000 -0.038 0.000 1.365 402 I HN 0.415 nan 8.210 nan 0.000 0.585 403 D N 7.587 127.974 120.400 -0.020 0.000 2.427 403 D HA 0.140 4.791 4.640 0.019 0.000 0.226 403 D C 0.672 176.957 176.300 -0.026 0.000 1.076 403 D CA -0.370 53.623 54.000 -0.010 0.000 0.849 403 D CB 0.987 41.790 40.800 0.005 0.000 1.052 403 D HN 0.430 nan 8.370 nan 0.000 0.515 404 M N 2.187 121.773 119.600 -0.023 0.000 2.319 404 M HA -0.074 4.417 4.480 0.019 0.000 0.265 404 M C 1.375 177.660 176.300 -0.025 0.000 1.068 404 M CA 0.916 56.196 55.300 -0.032 0.000 1.118 404 M CB -0.617 31.964 32.600 -0.031 0.000 1.395 404 M HN 0.419 nan 8.290 nan 0.000 0.435 405 D N -0.052 120.341 120.400 -0.012 0.000 2.144 405 D HA -0.168 4.484 4.640 0.019 0.000 0.200 405 D C 2.094 178.393 176.300 -0.002 0.000 0.978 405 D CA 1.013 55.012 54.000 -0.002 0.000 0.833 405 D CB 0.349 41.153 40.800 0.007 0.000 0.961 405 D HN 0.148 nan 8.370 nan 0.000 0.470 406 Q N 0.082 119.877 119.800 -0.008 0.000 2.079 406 Q HA -0.081 4.271 4.340 0.019 0.000 0.200 406 Q C 2.487 178.453 176.000 -0.056 0.000 0.974 406 Q CA 0.682 56.477 55.803 -0.013 0.000 0.840 406 Q CB -0.491 28.242 28.738 -0.008 0.000 0.898 406 Q HN 0.298 nan 8.270 nan 0.000 0.430 407 V N 1.002 120.868 119.914 -0.080 0.000 2.295 407 V HA -0.279 3.853 4.120 0.019 0.000 0.246 407 V C 2.335 178.398 176.094 -0.052 0.000 1.049 407 V CA 1.535 63.767 62.300 -0.113 0.000 1.024 407 V CB -0.458 31.298 31.823 -0.111 0.000 0.648 407 V HN 0.319 nan 8.190 nan 0.000 0.447 408 M N -0.482 119.105 119.600 -0.022 0.000 2.117 408 M HA -0.144 4.348 4.480 0.019 0.000 0.262 408 M C 2.089 178.419 176.300 0.050 0.000 1.065 408 M CA 1.576 56.892 55.300 0.028 0.000 1.114 408 M CB -1.230 31.377 32.600 0.013 0.000 1.361 408 M HN 0.294 nan 8.290 nan 0.000 0.408 409 K N -0.211 120.201 120.400 0.021 0.000 2.057 409 K HA -0.044 4.288 4.320 0.019 0.000 0.207 409 K C 2.024 178.635 176.600 0.018 0.000 1.049 409 K CA 1.439 57.741 56.287 0.025 0.000 0.931 409 K CB -0.209 32.311 32.500 0.034 0.000 0.714 409 K HN 0.305 nan 8.250 nan 0.000 0.440 410 A N 0.591 123.407 122.820 -0.006 0.000 1.968 410 A HA -0.184 4.147 4.320 0.019 0.000 0.217 410 A C 1.874 179.454 177.584 -0.006 0.000 1.169 410 A CA 1.549 53.568 52.037 -0.029 0.000 0.638 410 A CB -0.610 18.310 19.000 -0.134 0.000 0.812 410 A HN 0.379 nan 8.150 nan 0.000 0.446 411 H N 0.150 119.170 119.070 -0.083 0.000 2.389 411 H HA -0.034 4.533 4.556 0.019 0.000 0.299 411 H C 1.788 177.116 175.328 -0.000 0.000 1.081 411 H CA 1.973 57.980 56.048 -0.068 0.000 1.345 411 H CB -0.129 29.581 29.762 -0.086 0.000 1.393 411 H HN 0.573 nan 8.280 nan 0.000 0.520 412 E N -0.363 119.785 120.200 -0.087 0.000 2.153 412 E HA -0.131 4.230 4.350 0.019 0.000 0.194 412 E C 2.021 178.538 176.600 -0.138 0.000 0.988 412 E CA 0.999 57.320 56.400 -0.131 0.000 0.811 412 E CB -0.078 29.597 29.700 -0.042 0.000 0.746 412 E HN 0.349 nan 8.360 nan 0.000 0.466 413 L N -0.154 121.010 121.223 -0.099 0.000 2.056 413 L HA -0.154 4.198 4.340 0.019 0.000 0.207 413 L C 2.132 178.917 176.870 -0.142 0.000 1.078 413 L CA 1.603 56.369 54.840 -0.123 0.000 0.749 413 L CB -0.467 41.486 42.059 -0.178 0.000 0.901 413 L HN 0.152 nan 8.230 nan 0.000 0.433 414 Y N -0.407 119.729 120.300 -0.273 0.000 2.181 414 Y HA -0.275 4.286 4.550 0.018 0.000 0.288 414 Y C 2.524 178.279 175.900 -0.241 0.000 1.146 414 Y CA 1.928 59.877 58.100 -0.252 0.000 1.164 414 Y CB 0.011 38.343 38.460 -0.213 0.000 0.982 414 Y HN 0.291 nan 8.280 nan 0.000 0.515 415 Q N 0.644 120.355 119.800 -0.149 0.000 2.046 415 Q HA -0.224 4.128 4.340 0.019 0.000 0.200 415 Q C 2.265 178.115 176.000 -0.251 0.000 0.975 415 Q CA 1.829 57.503 55.803 -0.214 0.000 0.836 415 Q CB -0.468 28.116 28.738 -0.256 0.000 0.896 415 Q HN 0.534 nan 8.270 nan 0.000 0.428 416 K N 0.552 120.783 120.400 -0.280 0.000 2.063 416 K HA -0.196 4.135 4.320 0.019 0.000 0.208 416 K C 1.181 177.461 176.600 -0.533 0.000 1.048 416 K CA 1.631 57.678 56.287 -0.400 0.000 0.928 416 K CB -0.110 32.100 32.500 -0.484 0.000 0.713 416 K HN 0.268 nan 8.250 nan 0.000 0.442 417 H N -1.026 117.852 119.070 -0.320 0.000 2.539 417 H HA 0.239 4.807 4.556 0.019 0.000 0.269 417 H C 0.574 175.732 175.328 -0.283 0.000 0.980 417 H CA 0.503 56.369 56.048 -0.303 0.000 1.152 417 H CB 0.702 30.210 29.762 -0.424 0.000 1.407 417 H HN 0.523 nan 8.280 nan 0.000 0.564 418 G N 1.372 110.014 108.800 -0.263 0.000 2.366 418 G HA2 -0.301 3.670 3.960 0.019 0.000 0.299 418 G HA3 -0.301 3.670 3.960 0.019 0.000 0.299 418 G C 0.035 174.727 174.900 -0.346 0.000 1.020 418 G CA 0.199 45.133 45.100 -0.278 0.000 1.026 418 G HN 0.318 nan 8.290 nan 0.000 0.512 419 L N -0.955 119.908 121.223 -0.600 0.000 2.479 419 L HA 0.756 5.107 4.340 0.019 0.000 0.249 419 L C 1.393 177.869 176.870 -0.657 0.000 1.178 419 L CA 0.107 54.598 54.840 -0.581 0.000 0.811 419 L CB 0.961 42.708 42.059 -0.520 0.000 1.187 419 L HN 0.480 nan 8.230 nan 0.000 0.480 420 G N -0.930 107.723 108.800 -0.246 0.000 2.818 420 G HA2 0.465 4.436 3.960 0.019 0.000 0.109 420 G HA3 0.465 4.436 3.960 0.019 0.000 0.109 420 G C -1.319 173.617 174.900 0.058 0.000 1.206 420 G CA 0.079 45.177 45.100 -0.003 0.000 1.243 420 G HN 0.785 nan 8.290 nan 0.000 0.609 421 A N 0.042 122.888 122.820 0.044 0.000 2.406 421 A HA 0.615 4.946 4.320 0.019 0.000 0.243 421 A C 0.785 178.362 177.584 -0.013 0.000 1.082 421 A CA 0.201 52.259 52.037 0.034 0.000 0.786 421 A CB 0.130 19.166 19.000 0.061 0.000 1.029 421 A HN 0.782 nan 8.150 nan 0.000 0.495 422 R N 0.452 120.906 120.500 -0.075 0.000 2.489 422 R HA 0.208 4.559 4.340 0.019 0.000 0.287 422 R C -1.334 174.917 176.300 -0.082 0.000 1.053 422 R CA 0.219 56.193 56.100 -0.211 0.000 1.036 422 R CB 0.277 30.200 30.300 -0.629 0.000 0.966 422 R HN 0.721 nan 8.270 nan 0.000 0.432 423 D N 2.834 123.194 120.400 -0.066 0.000 2.402 423 D HA 0.146 4.797 4.640 0.019 0.000 0.252 423 D C -0.817 175.498 176.300 0.024 0.000 1.294 423 D CA -0.553 53.468 54.000 0.034 0.000 0.948 423 D CB 1.391 42.221 40.800 0.050 0.000 1.202 423 D HN 0.461 nan 8.370 nan 0.000 0.561 424 D N 2.140 122.582 120.400 0.070 0.000 2.340 424 D HA 0.137 4.788 4.640 0.019 0.000 0.220 424 D C 1.759 178.123 176.300 0.107 0.000 1.039 424 D CA 0.400 54.439 54.000 0.066 0.000 0.866 424 D CB 0.477 41.343 40.800 0.110 0.000 0.913 424 D HN 0.486 nan 8.370 nan 0.000 0.523 425 A N 0.694 123.635 122.820 0.202 0.000 1.968 425 A HA -0.104 4.227 4.320 0.019 0.000 0.217 425 A C 2.047 179.737 177.584 0.178 0.000 1.169 425 A CA 0.662 52.893 52.037 0.323 0.000 0.638 425 A CB -0.370 18.843 19.000 0.355 0.000 0.812 425 A HN 0.141 nan 8.150 nan 0.000 0.446 426 M N 0.303 119.972 119.600 0.114 0.000 2.073 426 M HA -0.185 4.306 4.480 0.019 0.000 0.258 426 M C 2.069 178.430 176.300 0.101 0.000 1.070 426 M CA 2.338 57.689 55.300 0.085 0.000 1.103 426 M CB -1.322 31.327 32.600 0.081 0.000 1.321 426 M HN 0.391 nan 8.290 nan 0.000 0.405 427 G N 0.025 108.899 108.800 0.124 0.000 2.422 427 G HA2 -0.193 3.778 3.960 0.019 0.000 0.218 427 G HA3 -0.193 3.778 3.960 0.019 0.000 0.218 427 G C 1.389 176.356 174.900 0.111 0.000 1.140 427 G CA 0.582 45.811 45.100 0.214 0.000 0.775 427 G HN 0.413 nan 8.290 nan 0.000 0.545 428 M N 0.475 120.022 119.600 -0.089 0.000 2.358 428 M HA -0.044 4.447 4.480 0.019 0.000 0.264 428 M C 2.499 178.747 176.300 -0.087 0.000 1.064 428 M CA 0.764 55.914 55.300 -0.250 0.000 1.093 428 M CB -0.851 31.316 32.600 -0.722 0.000 1.401 428 M HN 0.174 nan 8.290 nan 0.000 0.440 429 Q N -0.280 119.466 119.800 -0.089 0.000 2.152 429 Q HA -0.165 4.186 4.340 0.019 0.000 0.206 429 Q C 1.868 177.695 176.000 -0.288 0.000 0.985 429 Q CA 1.777 57.457 55.803 -0.204 0.000 0.863 429 Q CB -0.891 27.647 28.738 -0.332 0.000 0.904 429 Q HN 0.595 nan 8.270 nan 0.000 0.422 430 Y N -0.213 120.102 120.300 0.024 0.000 2.439 430 Y HA -0.039 4.522 4.550 0.019 0.000 0.292 430 Y C 2.142 178.043 175.900 0.001 0.000 1.130 430 Y CA 0.551 58.661 58.100 0.016 0.000 1.254 430 Y CB -0.168 38.303 38.460 0.018 0.000 1.000 430 Y HN 0.013 nan 8.280 nan 0.000 0.554 431 L N -1.038 120.236 121.223 0.084 0.000 2.221 431 L HA 0.143 4.494 4.340 0.019 0.000 0.202 431 L C 0.281 177.168 176.870 0.027 0.000 1.074 431 L CA 0.764 55.621 54.840 0.029 0.000 0.795 431 L CB 0.226 42.258 42.059 -0.044 0.000 0.960 431 L HN -0.003 nan 8.230 nan 0.000 0.458 432 I N 0.839 121.431 120.570 0.036 0.000 2.595 432 I HA 0.231 4.413 4.170 0.019 0.000 0.276 432 I C -2.503 173.690 176.117 0.128 0.000 1.109 432 I CA -1.755 59.606 61.300 0.102 0.000 1.084 432 I CB 1.850 39.963 38.000 0.188 0.000 1.206 432 I HN -0.207 nan 8.210 nan 0.000 0.486 433 P HA 0.053 nan 4.420 nan 0.000 0.262 433 P C 1.022 178.368 177.300 0.077 0.000 1.182 433 P CA 0.903 64.026 63.100 0.039 0.000 0.761 433 P CB 0.606 32.312 31.700 0.010 0.000 0.795 434 G N 1.398 110.243 108.800 0.076 0.000 2.159 434 G HA2 -0.259 3.712 3.960 0.019 0.000 0.256 434 G HA3 -0.259 3.712 3.960 0.019 0.000 0.256 434 G C -0.077 174.892 174.900 0.116 0.000 0.977 434 G CA -0.270 44.873 45.100 0.071 0.000 0.652 434 G HN 0.576 nan 8.290 nan 0.000 0.531 435 W N 2.467 123.765 121.300 -0.002 0.000 2.293 435 W HA 0.430 5.100 4.660 0.018 0.000 0.342 435 W C 0.933 177.476 176.519 0.041 0.000 1.274 435 W CA 1.303 58.660 57.345 0.021 0.000 1.290 435 W CB 0.566 30.044 29.460 0.031 0.000 1.176 435 W HN 0.657 nan 8.180 nan 0.000 0.570 436 T N 4.018 118.032 114.554 -0.900 0.000 2.909 436 T HA 0.389 4.750 4.350 0.019 0.000 0.299 436 T C -0.786 173.061 174.700 -1.421 0.000 1.073 436 T CA -1.010 60.591 62.100 -0.833 0.000 0.999 436 T CB 1.032 69.691 68.868 -0.349 0.000 1.098 436 T HN 0.457 nan 8.240 nan 0.000 0.477 437 F N 2.196 121.498 119.950 -1.080 0.000 2.563 437 F HA 0.377 4.915 4.527 0.018 0.000 0.363 437 F C 0.171 175.728 175.800 -0.406 0.000 1.123 437 F CA 0.374 57.952 58.000 -0.704 0.000 1.307 437 F CB 0.477 39.369 39.000 -0.181 0.000 1.115 437 F HN 0.716 nan 8.300 nan 0.000 0.592 438 D N 5.120 124.881 120.400 -1.065 0.000 2.386 438 D HA 0.067 4.718 4.640 0.019 0.000 0.247 438 D C 0.262 175.985 176.300 -0.960 0.000 1.336 438 D CA -0.559 52.939 54.000 -0.837 0.000 0.976 438 D CB 0.445 40.992 40.800 -0.422 0.000 1.257 438 D HN 0.757 nan 8.370 nan 0.000 0.570 439 N N 2.348 120.403 118.700 -1.076 0.000 2.651 439 N HA -0.142 4.609 4.740 0.019 0.000 0.193 439 N C 0.384 175.754 175.510 -0.234 0.000 1.149 439 N CA 0.583 53.294 53.050 -0.565 0.000 0.933 439 N CB 0.273 38.638 38.487 -0.204 0.000 0.974 439 N HN 0.040 nan 8.380 nan 0.000 0.448 440 K N 0.182 120.454 120.400 -0.212 0.000 2.676 440 K HA 0.225 4.556 4.320 0.019 0.000 0.205 440 K C -0.689 175.891 176.600 -0.033 0.000 1.084 440 K CA -0.157 56.083 56.287 -0.079 0.000 1.057 440 K CB 0.870 33.339 32.500 -0.052 0.000 0.791 440 K HN 0.204 nan 8.250 nan 0.000 0.484 441 R N 1.675 122.147 120.500 -0.047 0.000 2.542 441 R HA 0.213 4.565 4.340 0.019 0.000 0.284 441 R C -2.966 173.386 176.300 0.086 0.000 1.167 441 R CA -1.474 54.641 56.100 0.024 0.000 1.000 441 R CB 1.771 32.060 30.300 -0.018 0.000 1.229 441 R HN -0.158 nan 8.270 nan 0.000 0.416 442 P HA -0.090 nan 4.420 nan 0.000 0.261 442 P C 1.280 178.704 177.300 0.206 0.000 1.173 442 P CA -0.035 63.169 63.100 0.173 0.000 0.760 442 P CB 0.289 32.092 31.700 0.171 0.000 0.783 443 C N 3.417 122.873 119.300 0.260 0.000 2.392 443 C HA -0.190 4.282 4.460 0.019 0.000 0.276 443 C C 1.961 177.108 174.990 0.262 0.000 1.212 443 C CA 1.072 60.305 59.018 0.359 0.000 1.791 443 C CB -1.593 26.279 27.740 0.219 0.000 2.063 443 C HN 0.422 nan 8.230 nan 0.000 0.481 444 M N 0.706 120.377 119.600 0.119 0.000 2.502 444 M HA 0.278 4.769 4.480 0.019 0.000 0.243 444 M C 0.496 176.854 176.300 0.097 0.000 1.130 444 M CA 0.368 55.707 55.300 0.064 0.000 1.055 444 M CB -0.239 32.346 32.600 -0.025 0.000 1.457 444 M HN 0.235 nan 8.290 nan 0.000 0.488 445 V N 2.795 122.781 119.914 0.120 0.000 2.368 445 V HA 0.331 4.463 4.120 0.019 0.000 0.266 445 V C 0.299 176.456 176.094 0.106 0.000 1.045 445 V CA -0.305 62.048 62.300 0.088 0.000 0.899 445 V CB 0.632 32.497 31.823 0.070 0.000 1.006 445 V HN 0.238 nan 8.190 nan 0.000 0.470 446 R N 0.000 120.552 120.500 0.087 0.000 2.786 446 R HA 0.000 4.351 4.340 0.019 0.000 0.208 446 R CA 0.000 56.144 56.100 0.073 0.000 0.921 446 R CB 0.000 30.374 30.300 0.123 0.000 0.687 446 R HN 0.000 nan 8.270 nan 0.000 0.535