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 1igw_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTRTQQIEEL QKEWTQPRWE GITRPYSAED VVKLRGSVNP ECTLAQLGAA DATA SEQUENCE KMWRLLHGES KKGYINSLGA LTGGQALQQA KAGIEAVYLS GWQVAADANL DATA SEQUENCE AASMYPDQSL YPANSVPAVV ERINNTFRRA DQIQWSAGIE PGDPRYVDYF DATA SEQUENCE LPIVADAEAG FGGVLNAFEL MKAMIEAGAA AVHFEDQLAS VKKCXXXXGK DATA SEQUENCE VLVPTQEAIQ KLVAARLCAD VTGVPTLLVA RTDADAADLI TSDCDPYDSE DATA SEQUENCE FITGERTSEG FFRTHAGIEQ AISRGLAYAP YADLVWCETS TPDLELARRF DATA SEQUENCE AQAIHAKYPG KLLAYNCXXX XXXXXXXXXX XXXSFQQQLS DMGYKFQFIT DATA SEQUENCE LAGIHSMWFN MFDLANAYAQ GEGMKHYVEK VQQPEFAAAK DGYTFVSHQQ DATA SEQUENCE EVGTGYFDKV TTIIQG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.588 176.600 -0.020 0.000 0.988 2 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 2 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 3 T N 1.430 115.971 114.554 -0.022 0.000 2.868 3 T HA 0.107 4.453 4.350 -0.007 0.000 0.292 3 T C 1.261 175.945 174.700 -0.027 0.000 1.028 3 T CA -0.137 61.950 62.100 -0.022 0.000 1.059 3 T CB 1.070 69.926 68.868 -0.021 0.000 0.991 3 T HN 0.559 nan 8.240 nan 0.000 0.531 4 R N 0.833 121.319 120.500 -0.025 0.000 2.082 4 R HA -0.149 4.187 4.340 -0.007 0.000 0.234 4 R C 2.428 178.706 176.300 -0.036 0.000 1.136 4 R CA 2.455 58.538 56.100 -0.028 0.000 0.935 4 R CB -0.939 29.348 30.300 -0.022 0.000 0.842 4 R HN 0.876 nan 8.270 nan 0.000 0.430 5 T N -0.756 113.779 114.554 -0.031 0.000 2.720 5 T HA -0.205 4.141 4.350 -0.007 0.000 0.268 5 T C 1.938 176.611 174.700 -0.045 0.000 1.037 5 T CA 1.589 63.667 62.100 -0.035 0.000 1.144 5 T CB -0.429 68.422 68.868 -0.027 0.000 0.864 5 T HN 0.423 nan 8.240 nan 0.000 0.444 6 Q N 0.951 120.727 119.800 -0.040 0.000 2.084 6 Q HA -0.126 4.210 4.340 -0.007 0.000 0.202 6 Q C 2.714 178.678 176.000 -0.060 0.000 0.978 6 Q CA 1.572 57.348 55.803 -0.045 0.000 0.844 6 Q CB -0.291 28.426 28.738 -0.035 0.000 0.898 6 Q HN 0.665 nan 8.270 nan 0.000 0.426 7 Q N 0.166 119.930 119.800 -0.060 0.000 2.124 7 Q HA -0.132 4.204 4.340 -0.007 0.000 0.202 7 Q C 2.053 177.984 176.000 -0.114 0.000 0.977 7 Q CA 0.976 56.733 55.803 -0.077 0.000 0.850 7 Q CB -0.028 28.674 28.738 -0.061 0.000 0.901 7 Q HN 0.445 nan 8.270 nan 0.000 0.429 8 I N 0.658 121.165 120.570 -0.104 0.000 2.286 8 I HA -0.263 3.903 4.170 -0.007 0.000 0.248 8 I C 1.910 177.927 176.117 -0.167 0.000 1.115 8 I CA 1.234 62.453 61.300 -0.134 0.000 1.392 8 I CB -0.171 37.777 38.000 -0.087 0.000 1.065 8 I HN 0.235 nan 8.210 nan 0.000 0.418 9 E N 0.649 120.776 120.200 -0.122 0.000 2.072 9 E HA -0.202 4.143 4.350 -0.007 0.000 0.190 9 E C 2.023 178.539 176.600 -0.141 0.000 0.982 9 E CA 0.955 57.286 56.400 -0.114 0.000 0.803 9 E CB -0.053 29.603 29.700 -0.073 0.000 0.755 9 E HN 0.509 nan 8.360 nan 0.000 0.453 10 E N 0.782 120.900 120.200 -0.136 0.000 2.153 10 E HA -0.157 4.189 4.350 -0.007 0.000 0.194 10 E C 2.162 178.627 176.600 -0.224 0.000 0.988 10 E CA 0.584 56.903 56.400 -0.135 0.000 0.811 10 E CB 0.015 29.655 29.700 -0.100 0.000 0.746 10 E HN 0.239 nan 8.360 nan 0.000 0.466 11 L N 0.687 121.706 121.223 -0.339 0.000 2.044 11 L HA -0.215 4.121 4.340 -0.007 0.000 0.205 11 L C 2.510 178.865 176.870 -0.858 0.000 1.075 11 L CA 1.248 55.692 54.840 -0.660 0.000 0.747 11 L CB -0.208 41.390 42.059 -0.767 0.000 0.903 11 L HN 0.175 nan 8.230 nan 0.000 0.435 12 Q N -0.196 119.276 119.800 -0.547 0.000 2.061 12 Q HA -0.270 4.066 4.340 -0.007 0.000 0.204 12 Q C 2.186 178.081 176.000 -0.175 0.000 0.984 12 Q CA 1.754 57.356 55.803 -0.336 0.000 0.846 12 Q CB -0.057 28.583 28.738 -0.163 0.000 0.902 12 Q HN 0.420 nan 8.270 nan 0.000 0.421 13 K N 0.576 120.891 120.400 -0.141 0.000 2.057 13 K HA -0.195 4.121 4.320 -0.007 0.000 0.207 13 K C 2.057 178.657 176.600 0.001 0.000 1.049 13 K CA 1.186 57.445 56.287 -0.048 0.000 0.931 13 K CB -0.104 32.371 32.500 -0.043 0.000 0.714 13 K HN 0.251 nan 8.250 nan 0.000 0.440 14 E N -0.014 120.152 120.200 -0.056 0.000 2.150 14 E HA -0.179 4.167 4.350 -0.007 0.000 0.193 14 E C 1.212 178.016 176.600 0.339 0.000 0.985 14 E CA 0.771 57.229 56.400 0.098 0.000 0.814 14 E CB 0.094 29.849 29.700 0.091 0.000 0.752 14 E HN 0.373 nan 8.360 nan 0.000 0.466 15 W N 0.961 122.287 121.300 0.043 0.000 2.825 15 W HA -0.027 4.632 4.660 -0.002 0.000 0.243 15 W C 2.128 178.716 176.519 0.115 0.000 1.293 15 W CA 1.415 58.765 57.345 0.008 0.000 1.403 15 W CB -0.772 28.605 29.460 -0.137 0.000 1.134 15 W HN 0.192 nan 8.180 nan 0.000 0.666 16 T N -2.792 111.935 114.554 0.288 0.000 3.081 16 T HA 0.053 4.399 4.350 -0.007 0.000 0.250 16 T C 0.833 175.638 174.700 0.175 0.000 1.100 16 T CA 0.132 62.349 62.100 0.194 0.000 1.038 16 T CB 0.169 69.108 68.868 0.119 0.000 0.962 16 T HN -0.214 nan 8.240 nan 0.000 0.516 17 Q N 1.725 121.652 119.800 0.212 0.000 2.394 17 Q HA 0.251 4.586 4.340 -0.007 0.000 0.248 17 Q C -1.714 174.330 176.000 0.073 0.000 0.992 17 Q CA -2.283 53.593 55.803 0.123 0.000 0.888 17 Q CB 0.862 29.658 28.738 0.098 0.000 1.257 17 Q HN 0.117 nan 8.270 nan 0.000 0.462 18 P HA -0.188 nan 4.420 nan 0.000 0.218 18 P C 1.053 178.288 177.300 -0.108 0.000 1.146 18 P CA 1.324 64.422 63.100 -0.003 0.000 0.813 18 P CB 0.243 31.951 31.700 0.013 0.000 0.778 19 R N -0.832 119.449 120.500 -0.366 0.000 2.127 19 R HA -0.138 4.198 4.340 -0.007 0.000 0.238 19 R C 1.154 176.855 176.300 -0.999 0.000 1.134 19 R CA 1.520 57.039 56.100 -0.969 0.000 0.975 19 R CB -1.237 28.192 30.300 -1.451 0.000 0.865 19 R HN 0.280 nan 8.270 nan 0.000 0.447 20 W N 1.183 122.415 121.300 -0.114 0.000 3.223 20 W HA 0.321 4.973 4.660 -0.013 0.000 0.389 20 W C -0.402 176.099 176.519 -0.030 0.000 1.118 20 W CA -0.818 56.477 57.345 -0.083 0.000 1.902 20 W CB 0.286 29.710 29.460 -0.061 0.000 1.094 20 W HN -0.044 nan 8.180 nan 0.000 0.666 21 E N 0.712 120.996 120.200 0.140 0.000 2.417 21 E HA 0.207 4.553 4.350 -0.007 0.000 0.261 21 E C 1.239 177.914 176.600 0.124 0.000 1.000 21 E CA 0.995 57.470 56.400 0.126 0.000 0.919 21 E CB 0.648 30.411 29.700 0.106 0.000 0.955 21 E HN 0.371 nan 8.360 nan 0.000 0.455 22 G N 3.514 112.371 108.800 0.095 0.000 2.179 22 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.260 22 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.260 22 G C 0.265 175.177 174.900 0.020 0.000 0.977 22 G CA -0.333 44.814 45.100 0.078 0.000 0.641 22 G HN 0.456 nan 8.290 nan 0.000 0.533 23 I N 2.149 122.739 120.570 0.032 0.000 2.371 23 I HA 0.359 4.525 4.170 -0.007 0.000 0.290 23 I C 0.740 176.751 176.117 -0.177 0.000 1.028 23 I CA 0.027 61.306 61.300 -0.034 0.000 1.345 23 I CB 0.836 38.904 38.000 0.114 0.000 1.407 23 I HN -0.026 nan 8.210 nan 0.000 0.501 24 T N 7.802 122.168 114.554 -0.312 0.000 2.875 24 T HA 0.488 4.834 4.350 -0.007 0.000 0.284 24 T C 0.249 174.725 174.700 -0.374 0.000 0.995 24 T CA -0.607 61.269 62.100 -0.373 0.000 1.060 24 T CB 1.014 69.564 68.868 -0.532 0.000 0.967 24 T HN 0.407 nan 8.240 nan 0.000 0.476 25 R N 3.114 123.339 120.500 -0.459 0.000 2.473 25 R HA 0.289 4.625 4.340 -0.007 0.000 0.303 25 R C -2.155 173.772 176.300 -0.621 0.000 1.002 25 R CA -1.735 53.928 56.100 -0.729 0.000 0.884 25 R CB 1.548 31.114 30.300 -1.223 0.000 1.173 25 R HN 0.379 nan 8.270 nan 0.000 0.464 26 P HA -0.015 nan 4.420 nan 0.000 0.256 26 P C -1.161 176.063 177.300 -0.127 0.000 1.335 26 P CA 0.499 63.486 63.100 -0.188 0.000 0.808 26 P CB -0.095 31.596 31.700 -0.015 0.000 1.305 27 Y N -2.535 117.744 120.300 -0.035 0.000 2.669 27 Y HA 0.694 5.239 4.550 -0.008 0.000 0.335 27 Y C 0.175 176.114 175.900 0.065 0.000 1.116 27 Y CA -2.046 56.061 58.100 0.011 0.000 1.081 27 Y CB 0.165 38.635 38.460 0.017 0.000 1.297 27 Y HN -0.178 nan 8.280 nan 0.000 0.484 28 S N -0.009 115.919 115.700 0.380 0.000 2.713 28 S HA 0.694 5.159 4.470 -0.007 0.000 0.283 28 S C 0.970 175.860 174.600 0.482 0.000 1.161 28 S CA -0.313 58.105 58.200 0.365 0.000 0.999 28 S CB 1.431 64.749 63.200 0.197 0.000 1.039 28 S HN 1.279 nan 8.310 nan 0.000 0.548 29 A N 0.498 123.522 122.820 0.340 0.000 1.933 29 A HA -0.107 4.209 4.320 -0.007 0.000 0.218 29 A C 2.075 179.678 177.584 0.030 0.000 1.175 29 A CA 1.792 53.835 52.037 0.009 0.000 0.628 29 A CB -1.274 17.510 19.000 -0.359 0.000 0.814 29 A HN 1.027 nan 8.150 nan 0.000 0.444 30 E N -0.146 120.081 120.200 0.044 0.000 2.118 30 E HA -0.261 4.085 4.350 -0.007 0.000 0.195 30 E C 1.234 177.855 176.600 0.035 0.000 0.992 30 E CA 1.492 57.906 56.400 0.022 0.000 0.804 30 E CB -0.168 29.547 29.700 0.025 0.000 0.741 30 E HN 0.560 nan 8.360 nan 0.000 0.458 31 D N 0.071 120.516 120.400 0.076 0.000 2.097 31 D HA -0.140 4.496 4.640 -0.007 0.000 0.195 31 D C 2.110 178.407 176.300 -0.003 0.000 0.989 31 D CA 1.082 55.106 54.000 0.040 0.000 0.827 31 D CB -0.232 40.608 40.800 0.067 0.000 0.966 31 D HN 0.123 nan 8.370 nan 0.000 0.456 32 V N 0.948 120.883 119.914 0.035 0.000 2.255 32 V HA -0.220 3.896 4.120 -0.007 0.000 0.247 32 V C 2.700 178.794 176.094 0.000 0.000 1.051 32 V CA 1.159 63.464 62.300 0.009 0.000 1.018 32 V CB -0.448 31.446 31.823 0.119 0.000 0.641 32 V HN 0.051 nan 8.190 nan 0.000 0.445 33 V N 1.076 120.986 119.914 -0.007 0.000 2.490 33 V HA -0.275 3.841 4.120 -0.007 0.000 0.250 33 V C 2.435 178.521 176.094 -0.014 0.000 1.061 33 V CA 2.294 64.582 62.300 -0.020 0.000 1.064 33 V CB -0.932 30.868 31.823 -0.037 0.000 0.670 33 V HN 0.798 nan 8.190 nan 0.000 0.461 34 K N 0.562 120.955 120.400 -0.012 0.000 2.362 34 K HA -0.057 4.259 4.320 -0.007 0.000 0.200 34 K C 1.652 178.244 176.600 -0.014 0.000 1.046 34 K CA 1.489 57.768 56.287 -0.014 0.000 0.952 34 K CB -0.267 32.224 32.500 -0.015 0.000 0.753 34 K HN 0.437 nan 8.250 nan 0.000 0.466 35 L N 0.261 121.478 121.223 -0.010 0.000 2.592 35 L HA 0.206 4.542 4.340 -0.007 0.000 0.227 35 L C 2.276 179.161 176.870 0.025 0.000 1.127 35 L CA -0.125 54.716 54.840 0.001 0.000 0.884 35 L CB -0.042 42.023 42.059 0.009 0.000 1.065 35 L HN 0.123 nan 8.230 nan 0.000 0.457 36 R N 0.585 121.094 120.500 0.015 0.000 2.075 36 R HA 0.147 4.483 4.340 -0.007 0.000 0.226 36 R C 0.901 177.209 176.300 0.013 0.000 1.114 36 R CA 0.757 56.867 56.100 0.017 0.000 0.972 36 R CB -0.004 30.299 30.300 0.004 0.000 0.869 36 R HN 0.392 nan 8.270 nan 0.000 0.437 37 G N -0.851 107.953 108.800 0.005 0.000 2.592 37 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.684 37 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.684 37 G C 0.351 175.251 174.900 -0.001 0.000 1.291 37 G CA -0.124 44.977 45.100 0.003 0.000 0.891 37 G HN 0.236 nan 8.290 nan 0.000 0.544 38 S N -1.948 113.751 115.700 -0.002 0.000 2.496 38 S HA 0.381 4.847 4.470 -0.007 0.000 0.224 38 S C 0.836 175.433 174.600 -0.005 0.000 0.996 38 S CA 1.395 59.593 58.200 -0.005 0.000 0.927 38 S CB 0.328 63.525 63.200 -0.005 0.000 0.774 38 S HN 1.566 nan 8.310 nan 0.000 0.524 39 V N 2.519 122.432 119.914 -0.002 0.000 2.531 39 V HA 0.467 4.583 4.120 -0.007 0.000 0.301 39 V C -0.720 175.373 176.094 -0.001 0.000 1.034 39 V CA -0.914 61.385 62.300 -0.002 0.000 0.865 39 V CB 1.605 33.427 31.823 -0.001 0.000 0.995 39 V HN 0.509 nan 8.190 nan 0.000 0.424 40 N N 4.964 123.663 118.700 -0.002 0.000 2.569 40 N HA 0.458 5.194 4.740 -0.007 0.000 0.254 40 N C -2.640 172.868 175.510 -0.003 0.000 1.004 40 N CA -1.280 51.769 53.050 -0.001 0.000 0.904 40 N CB 2.108 40.594 38.487 -0.002 0.000 1.165 40 N HN 0.424 nan 8.380 nan 0.000 0.513 41 P HA 0.027 nan 4.420 nan 0.000 0.266 41 P C -0.533 176.763 177.300 -0.006 0.000 1.195 41 P CA 0.188 63.285 63.100 -0.004 0.000 0.768 41 P CB 0.569 32.267 31.700 -0.003 0.000 0.838 42 E N 1.074 121.268 120.200 -0.009 0.000 2.383 42 E HA 0.087 4.433 4.350 -0.007 0.000 0.264 42 E C -0.506 176.086 176.600 -0.013 0.000 1.050 42 E CA 0.122 56.515 56.400 -0.012 0.000 0.896 42 E CB 0.588 30.278 29.700 -0.017 0.000 0.982 42 E HN 0.395 nan 8.360 nan 0.000 0.424 43 C N 3.195 122.487 119.300 -0.013 0.000 3.169 43 C HA 0.148 4.603 4.460 -0.007 0.000 0.232 43 C C 1.775 176.753 174.990 -0.020 0.000 1.316 43 C CA -0.549 58.461 59.018 -0.013 0.000 1.545 43 C CB -0.856 26.881 27.740 -0.005 0.000 1.785 43 C HN 0.730 nan 8.230 nan 0.000 0.454 44 T N 1.478 116.011 114.554 -0.035 0.000 2.624 44 T HA -0.195 4.151 4.350 -0.007 0.000 0.268 44 T C 1.897 176.555 174.700 -0.070 0.000 1.041 44 T CA 1.696 63.761 62.100 -0.059 0.000 1.159 44 T CB -0.096 68.722 68.868 -0.084 0.000 0.863 44 T HN 0.602 nan 8.240 nan 0.000 0.434 45 L N 0.595 121.782 121.223 -0.061 0.000 2.083 45 L HA -0.086 4.250 4.340 -0.007 0.000 0.209 45 L C 3.067 179.935 176.870 -0.003 0.000 1.083 45 L CA 1.157 55.968 54.840 -0.048 0.000 0.752 45 L CB -0.754 41.310 42.059 0.008 0.000 0.899 45 L HN 0.275 nan 8.230 nan 0.000 0.433 46 A N -0.680 122.143 122.820 0.006 0.000 1.898 46 A HA -0.195 4.121 4.320 -0.007 0.000 0.216 46 A C 2.282 179.878 177.584 0.020 0.000 1.181 46 A CA 1.150 53.200 52.037 0.022 0.000 0.620 46 A CB -0.323 18.689 19.000 0.019 0.000 0.819 46 A HN 0.373 nan 8.150 nan 0.000 0.442 47 Q N -0.180 119.623 119.800 0.004 0.000 2.050 47 Q HA -0.125 4.211 4.340 -0.007 0.000 0.202 47 Q C 2.239 178.240 176.000 0.001 0.000 0.980 47 Q CA 1.437 57.242 55.803 0.004 0.000 0.840 47 Q CB -0.496 28.236 28.738 -0.009 0.000 0.898 47 Q HN 0.720 nan 8.270 nan 0.000 0.424 48 L N -0.354 120.857 121.223 -0.021 0.000 2.046 48 L HA -0.128 4.208 4.340 -0.007 0.000 0.208 48 L C 2.423 179.304 176.870 0.019 0.000 1.077 48 L CA 1.249 56.075 54.840 -0.024 0.000 0.747 48 L CB -0.916 41.089 42.059 -0.091 0.000 0.896 48 L HN 0.292 nan 8.230 nan 0.000 0.432 49 G N -0.447 108.374 108.800 0.035 0.000 2.418 49 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.217 49 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.217 49 G C 1.773 176.714 174.900 0.068 0.000 1.158 49 G CA 0.813 45.953 45.100 0.068 0.000 0.771 49 G HN 0.461 nan 8.290 nan 0.000 0.545 50 A N 1.190 124.046 122.820 0.060 0.000 1.877 50 A HA 0.284 4.600 4.320 -0.007 0.000 0.216 50 A C 2.828 180.465 177.584 0.089 0.000 1.186 50 A CA 2.277 54.355 52.037 0.070 0.000 0.620 50 A CB -0.840 18.189 19.000 0.049 0.000 0.822 50 A HN 0.784 nan 8.150 nan 0.000 0.443 51 A N -0.296 122.561 122.820 0.061 0.000 1.902 51 A HA -0.178 4.138 4.320 -0.007 0.000 0.217 51 A C 2.154 179.814 177.584 0.127 0.000 1.181 51 A CA 2.049 54.131 52.037 0.075 0.000 0.623 51 A CB -0.440 18.582 19.000 0.036 0.000 0.818 51 A HN 0.555 nan 8.150 nan 0.000 0.443 52 K N -1.455 119.004 120.400 0.098 0.000 2.057 52 K HA -0.116 4.200 4.320 -0.007 0.000 0.206 52 K C 2.032 178.693 176.600 0.103 0.000 1.050 52 K CA 1.636 57.978 56.287 0.092 0.000 0.935 52 K CB -0.208 32.335 32.500 0.071 0.000 0.715 52 K HN 0.355 nan 8.250 nan 0.000 0.439 53 M N 0.374 120.040 119.600 0.110 0.000 2.117 53 M HA -0.160 4.315 4.480 -0.007 0.000 0.262 53 M C 1.738 178.128 176.300 0.150 0.000 1.065 53 M CA 1.488 56.841 55.300 0.088 0.000 1.114 53 M CB -0.503 32.132 32.600 0.059 0.000 1.361 53 M HN 0.374 nan 8.290 nan 0.000 0.408 54 W N 1.012 122.327 121.300 0.025 0.000 2.355 54 W HA -0.220 4.437 4.660 -0.005 0.000 0.309 54 W C 2.027 178.642 176.519 0.160 0.000 1.206 54 W CA 1.737 59.134 57.345 0.086 0.000 1.284 54 W CB -0.367 29.083 29.460 -0.016 0.000 1.145 54 W HN 0.204 nan 8.180 nan 0.000 0.502 55 R N 0.129 120.745 120.500 0.195 0.000 2.096 55 R HA -0.179 4.157 4.340 -0.007 0.000 0.235 55 R C 2.323 178.631 176.300 0.014 0.000 1.127 55 R CA 1.718 57.869 56.100 0.085 0.000 0.968 55 R CB -0.875 29.482 30.300 0.094 0.000 0.861 55 R HN 0.295 nan 8.270 nan 0.000 0.440 56 L N 0.491 121.722 121.223 0.012 0.000 2.141 56 L HA -0.149 4.187 4.340 -0.007 0.000 0.209 56 L C 2.163 178.985 176.870 -0.080 0.000 1.094 56 L CA 0.968 55.796 54.840 -0.019 0.000 0.763 56 L CB -0.257 41.802 42.059 0.001 0.000 0.908 56 L HN 0.207 nan 8.230 nan 0.000 0.437 57 L N -1.373 119.756 121.223 -0.156 0.000 2.418 57 L HA -0.085 4.251 4.340 -0.007 0.000 0.218 57 L C 0.612 177.112 176.870 -0.618 0.000 1.125 57 L CA 0.475 55.105 54.840 -0.350 0.000 0.835 57 L CB -0.135 41.650 42.059 -0.457 0.000 0.953 57 L HN 0.304 nan 8.230 nan 0.000 0.454 58 H N -1.025 117.851 119.070 -0.324 0.000 2.505 58 H HA 0.380 4.933 4.556 -0.006 0.000 0.260 58 H C 0.915 176.147 175.328 -0.160 0.000 1.232 58 H CA 0.389 56.256 56.048 -0.301 0.000 0.991 58 H CB 0.528 30.005 29.762 -0.474 0.000 1.729 58 H HN 0.161 nan 8.280 nan 0.000 0.561 59 G N 0.174 108.938 108.800 -0.060 0.000 2.218 59 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.216 59 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.216 59 G C 0.909 175.795 174.900 -0.023 0.000 0.994 59 G CA -0.042 45.039 45.100 -0.031 0.000 0.637 59 G HN 0.486 nan 8.290 nan 0.000 0.505 60 E N 0.850 121.037 120.200 -0.021 0.000 2.474 60 E HA 0.216 4.562 4.350 -0.007 0.000 0.195 60 E C 1.330 177.917 176.600 -0.022 0.000 1.039 60 E CA 0.460 56.852 56.400 -0.012 0.000 0.881 60 E CB 0.479 30.182 29.700 0.004 0.000 0.970 60 E HN 0.635 nan 8.360 nan 0.000 0.486 61 S N 0.464 116.142 115.700 -0.036 0.000 2.584 61 S HA 0.113 4.578 4.470 -0.007 0.000 0.270 61 S C 0.921 175.482 174.600 -0.065 0.000 1.346 61 S CA -0.468 57.702 58.200 -0.050 0.000 1.018 61 S CB 1.436 64.598 63.200 -0.063 0.000 0.899 61 S HN 0.009 nan 8.310 nan 0.000 0.542 62 K N 0.964 121.314 120.400 -0.084 0.000 2.097 62 K HA -0.012 4.304 4.320 -0.007 0.000 0.205 62 K C 1.227 177.763 176.600 -0.106 0.000 1.050 62 K CA 1.145 57.383 56.287 -0.082 0.000 0.938 62 K CB -0.139 32.312 32.500 -0.081 0.000 0.718 62 K HN 0.587 nan 8.250 nan 0.000 0.442 63 K N -0.802 119.483 120.400 -0.191 0.000 2.414 63 K HA 0.174 4.490 4.320 -0.007 0.000 0.204 63 K C 0.517 177.040 176.600 -0.128 0.000 1.026 63 K CA 0.369 56.526 56.287 -0.218 0.000 1.108 63 K CB 1.493 33.718 32.500 -0.457 0.000 0.855 63 K HN 0.277 nan 8.250 nan 0.000 0.517 64 G N 1.728 110.485 108.800 -0.071 0.000 2.205 64 G HA2 -0.315 3.640 3.960 -0.007 0.000 0.261 64 G HA3 -0.315 3.640 3.960 -0.007 0.000 0.261 64 G C -0.198 174.779 174.900 0.127 0.000 0.980 64 G CA 0.862 45.982 45.100 0.034 0.000 0.632 64 G HN 0.462 nan 8.290 nan 0.000 0.533 65 Y N -1.616 118.685 120.300 0.002 0.000 2.581 65 Y HA 0.758 5.304 4.550 -0.007 0.000 0.337 65 Y C -0.510 175.425 175.900 0.059 0.000 1.108 65 Y CA -2.234 55.883 58.100 0.028 0.000 1.033 65 Y CB 0.965 39.440 38.460 0.026 0.000 1.318 65 Y HN 0.116 nan 8.280 nan 0.000 0.459 66 I N 4.477 125.181 120.570 0.224 0.000 2.315 66 I HA 0.266 4.432 4.170 -0.007 0.000 0.291 66 I C -1.015 175.261 176.117 0.266 0.000 1.006 66 I CA -0.751 60.669 61.300 0.200 0.000 1.265 66 I CB 1.021 39.227 38.000 0.344 0.000 1.387 66 I HN 0.650 nan 8.210 nan 0.000 0.475 67 N N 4.908 123.702 118.700 0.158 0.000 2.417 67 N HA 0.427 5.162 4.740 -0.007 0.000 0.274 67 N C -1.055 174.526 175.510 0.120 0.000 0.987 67 N CA -0.624 52.521 53.050 0.158 0.000 0.912 67 N CB 1.739 40.357 38.487 0.218 0.000 1.177 67 N HN 0.347 nan 8.380 nan 0.000 0.490 68 S N 1.243 116.998 115.700 0.091 0.000 2.689 68 S HA 0.679 5.145 4.470 -0.007 0.000 0.306 68 S C -0.342 174.345 174.600 0.144 0.000 1.104 68 S CA -0.828 57.461 58.200 0.148 0.000 0.973 68 S CB 1.287 64.630 63.200 0.238 0.000 1.121 68 S HN 0.452 nan 8.310 nan 0.000 0.523 69 L N 1.243 122.572 121.223 0.176 0.000 2.385 69 L HA 0.566 4.901 4.340 -0.007 0.000 0.273 69 L C 0.640 177.649 176.870 0.232 0.000 0.990 69 L CA -0.945 53.997 54.840 0.170 0.000 0.821 69 L CB 1.645 43.774 42.059 0.116 0.000 1.279 69 L HN 0.840 nan 8.230 nan 0.000 0.412 70 G N 1.984 110.957 108.800 0.289 0.000 2.305 70 G HA2 0.433 4.389 3.960 -0.007 0.000 0.243 70 G HA3 0.433 4.389 3.960 -0.007 0.000 0.243 70 G C -0.266 174.711 174.900 0.127 0.000 1.288 70 G CA 0.107 45.382 45.100 0.290 0.000 0.901 70 G HN 0.724 nan 8.290 nan 0.000 0.516 71 A N 2.241 125.098 122.820 0.061 0.000 2.365 71 A HA 0.652 4.967 4.320 -0.007 0.000 0.318 71 A C 0.609 178.182 177.584 -0.020 0.000 1.091 71 A CA -0.751 51.300 52.037 0.024 0.000 0.763 71 A CB 1.308 20.324 19.000 0.026 0.000 1.248 71 A HN 1.337 nan 8.150 nan 0.000 0.442 72 L N 0.229 121.442 121.223 -0.016 0.000 2.858 72 L HA 0.420 4.756 4.340 -0.007 0.000 0.251 72 L C 0.475 177.319 176.870 -0.042 0.000 1.149 72 L CA 0.301 55.122 54.840 -0.032 0.000 0.955 72 L CB 0.049 42.101 42.059 -0.013 0.000 1.289 72 L HN 0.655 nan 8.230 nan 0.000 0.542 73 T N -4.618 109.907 114.554 -0.047 0.000 2.896 73 T HA 0.564 4.910 4.350 -0.007 0.000 0.297 73 T C 0.969 175.605 174.700 -0.107 0.000 1.108 73 T CA -0.032 62.029 62.100 -0.066 0.000 1.004 73 T CB 1.725 70.565 68.868 -0.047 0.000 1.159 73 T HN 0.023 nan 8.240 nan 0.000 0.499 74 G N 0.561 109.277 108.800 -0.141 0.000 2.422 74 G HA2 0.049 4.005 3.960 -0.007 0.000 0.218 74 G HA3 0.049 4.005 3.960 -0.007 0.000 0.218 74 G C 1.466 176.257 174.900 -0.181 0.000 1.146 74 G CA 0.796 45.767 45.100 -0.216 0.000 0.769 74 G HN 1.136 nan 8.290 nan 0.000 0.547 75 G N 0.122 108.843 108.800 -0.131 0.000 2.418 75 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.217 75 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.217 75 G C 1.768 176.618 174.900 -0.082 0.000 1.158 75 G CA 1.049 46.073 45.100 -0.127 0.000 0.771 75 G HN 0.494 nan 8.290 nan 0.000 0.545 76 Q N 0.127 119.893 119.800 -0.055 0.000 2.096 76 Q HA -0.095 4.241 4.340 -0.007 0.000 0.204 76 Q C 3.045 179.059 176.000 0.023 0.000 0.982 76 Q CA 1.343 57.141 55.803 -0.008 0.000 0.850 76 Q CB -0.293 28.449 28.738 0.006 0.000 0.901 76 Q HN 0.490 nan 8.270 nan 0.000 0.422 77 A N 0.854 123.669 122.820 -0.007 0.000 1.902 77 A HA -0.189 4.127 4.320 -0.007 0.000 0.217 77 A C 2.034 179.746 177.584 0.213 0.000 1.181 77 A CA 1.157 53.235 52.037 0.069 0.000 0.623 77 A CB -0.655 18.282 19.000 -0.105 0.000 0.818 77 A HN 0.349 nan 8.150 nan 0.000 0.443 78 L N -0.205 121.091 121.223 0.122 0.000 1.990 78 L HA -0.242 4.093 4.340 -0.007 0.000 0.213 78 L C 2.433 179.406 176.870 0.173 0.000 1.072 78 L CA 2.492 57.447 54.840 0.191 0.000 0.755 78 L CB -0.838 41.235 42.059 0.023 0.000 0.889 78 L HN 0.404 nan 8.230 nan 0.000 0.432 79 Q N -0.412 119.449 119.800 0.101 0.000 2.135 79 Q HA -0.250 4.086 4.340 -0.007 0.000 0.204 79 Q C 2.214 178.293 176.000 0.131 0.000 0.981 79 Q CA 1.919 57.797 55.803 0.125 0.000 0.856 79 Q CB -0.500 28.309 28.738 0.118 0.000 0.902 79 Q HN 0.710 nan 8.270 nan 0.000 0.425 80 Q N 0.021 119.897 119.800 0.128 0.000 2.084 80 Q HA -0.080 4.256 4.340 -0.007 0.000 0.202 80 Q C 2.091 178.148 176.000 0.096 0.000 0.978 80 Q CA 1.384 57.256 55.803 0.115 0.000 0.844 80 Q CB -0.214 28.602 28.738 0.130 0.000 0.898 80 Q HN 0.411 nan 8.270 nan 0.000 0.426 81 A N 1.424 124.320 122.820 0.126 0.000 1.933 81 A HA -0.211 4.104 4.320 -0.007 0.000 0.218 81 A C 1.907 179.471 177.584 -0.034 0.000 1.175 81 A CA 1.498 53.545 52.037 0.017 0.000 0.628 81 A CB -0.266 18.747 19.000 0.023 0.000 0.814 81 A HN 0.171 nan 8.150 nan 0.000 0.444 82 K N -0.513 119.923 120.400 0.061 0.000 2.148 82 K HA 0.044 4.360 4.320 -0.007 0.000 0.204 82 K C 1.976 178.598 176.600 0.037 0.000 1.050 82 K CA 0.943 57.258 56.287 0.046 0.000 0.942 82 K CB -0.202 32.375 32.500 0.129 0.000 0.724 82 K HN 0.427 nan 8.250 nan 0.000 0.446 83 A N 0.063 122.918 122.820 0.059 0.000 2.206 83 A HA 0.150 4.466 4.320 -0.007 0.000 0.211 83 A C 1.405 179.000 177.584 0.018 0.000 1.158 83 A CA 1.058 53.126 52.037 0.052 0.000 0.761 83 A CB -0.190 18.849 19.000 0.065 0.000 0.801 83 A HN 0.428 nan 8.150 nan 0.000 0.473 84 G N -1.369 107.426 108.800 -0.008 0.000 2.184 84 G HA2 -0.152 3.804 3.960 -0.007 0.000 0.206 84 G HA3 -0.152 3.804 3.960 -0.007 0.000 0.206 84 G C 0.063 174.953 174.900 -0.017 0.000 0.995 84 G CA -0.069 45.016 45.100 -0.025 0.000 0.651 84 G HN 0.252 nan 8.290 nan 0.000 0.511 85 I N 1.324 121.899 120.570 0.008 0.000 2.813 85 I HA 0.141 4.306 4.170 -0.007 0.000 0.287 85 I C 1.361 177.487 176.117 0.016 0.000 1.196 85 I CA 0.667 61.984 61.300 0.029 0.000 1.421 85 I CB 0.639 38.680 38.000 0.068 0.000 1.365 85 I HN 0.319 nan 8.210 nan 0.000 0.591 86 E N 3.138 123.356 120.200 0.030 0.000 2.476 86 E HA 0.361 4.707 4.350 -0.007 0.000 0.199 86 E C -0.011 176.626 176.600 0.061 0.000 1.021 86 E CA 0.015 56.428 56.400 0.022 0.000 0.907 86 E CB 0.728 30.433 29.700 0.010 0.000 0.974 86 E HN 0.707 nan 8.360 nan 0.000 0.489 87 A N 0.689 123.579 122.820 0.118 0.000 2.547 87 A HA 0.518 4.834 4.320 -0.007 0.000 0.297 87 A C -1.015 176.691 177.584 0.203 0.000 1.056 87 A CA -0.626 51.503 52.037 0.154 0.000 0.688 87 A CB 1.559 20.661 19.000 0.170 0.000 1.282 87 A HN -0.018 nan 8.150 nan 0.000 0.400 88 V N 1.969 122.004 119.914 0.203 0.000 2.439 88 V HA 0.373 4.489 4.120 -0.007 0.000 0.282 88 V C -0.722 175.493 176.094 0.201 0.000 1.039 88 V CA -0.365 62.057 62.300 0.203 0.000 0.913 88 V CB 1.271 33.210 31.823 0.194 0.000 0.983 88 V HN 0.808 nan 8.190 nan 0.000 0.460 89 Y N 5.444 125.798 120.300 0.091 0.000 2.335 89 Y HA 0.587 5.133 4.550 -0.007 0.000 0.339 89 Y C -0.536 175.391 175.900 0.045 0.000 0.987 89 Y CA -0.886 57.239 58.100 0.042 0.000 1.140 89 Y CB 1.346 39.779 38.460 -0.044 0.000 1.173 89 Y HN 0.580 nan 8.280 nan 0.000 0.486 90 L N 6.766 127.490 121.223 -0.832 0.000 2.283 90 L HA 0.374 4.709 4.340 -0.007 0.000 0.281 90 L C -0.132 176.281 176.870 -0.761 0.000 1.033 90 L CA -0.409 54.078 54.840 -0.589 0.000 0.848 90 L CB 0.632 42.502 42.059 -0.314 0.000 1.226 90 L HN 0.718 nan 8.230 nan 0.000 0.429 91 S N 2.631 118.057 115.700 -0.456 0.000 2.505 91 S HA 0.215 4.681 4.470 -0.007 0.000 0.276 91 S C 1.342 175.994 174.600 0.086 0.000 1.274 91 S CA 0.087 58.271 58.200 -0.026 0.000 1.053 91 S CB 1.453 64.800 63.200 0.246 0.000 0.919 91 S HN 0.822 nan 8.310 nan 0.000 0.490 92 G N 3.925 112.848 108.800 0.204 0.000 2.422 92 G HA2 -0.167 3.789 3.960 -0.007 0.000 0.218 92 G HA3 -0.167 3.789 3.960 -0.007 0.000 0.218 92 G C 1.036 176.111 174.900 0.293 0.000 1.140 92 G CA 0.274 45.518 45.100 0.240 0.000 0.775 92 G HN 0.880 nan 8.290 nan 0.000 0.545 93 W N 1.218 122.613 121.300 0.159 0.000 2.358 93 W HA -0.106 4.549 4.660 -0.008 0.000 0.303 93 W C 2.857 179.396 176.519 0.033 0.000 1.208 93 W CA 1.606 59.024 57.345 0.121 0.000 1.274 93 W CB 0.134 29.662 29.460 0.113 0.000 1.138 93 W HN 0.248 nan 8.180 nan 0.000 0.515 94 Q N -0.600 119.466 119.800 0.443 0.000 2.119 94 Q HA -0.201 4.135 4.340 -0.007 0.000 0.201 94 Q C 2.093 178.112 176.000 0.032 0.000 0.972 94 Q CA 1.833 57.782 55.803 0.242 0.000 0.847 94 Q CB -0.587 28.229 28.738 0.130 0.000 0.903 94 Q HN 0.220 nan 8.270 nan 0.000 0.433 95 V N 1.007 120.896 119.914 -0.042 0.000 2.343 95 V HA -0.267 3.849 4.120 -0.007 0.000 0.247 95 V C 2.273 178.206 176.094 -0.268 0.000 1.051 95 V CA 1.837 64.010 62.300 -0.213 0.000 1.036 95 V CB -0.868 30.731 31.823 -0.374 0.000 0.654 95 V HN 0.387 nan 8.190 nan 0.000 0.451 96 A N -0.266 122.436 122.820 -0.196 0.000 1.972 96 A HA -0.078 4.238 4.320 -0.007 0.000 0.219 96 A C 2.321 179.883 177.584 -0.037 0.000 1.169 96 A CA 2.050 54.095 52.037 0.014 0.000 0.635 96 A CB -0.558 18.542 19.000 0.167 0.000 0.810 96 A HN 0.575 nan 8.150 nan 0.000 0.446 97 A N -1.947 120.776 122.820 -0.161 0.000 1.975 97 A HA 0.156 4.472 4.320 -0.007 0.000 0.215 97 A C 1.400 179.013 177.584 0.049 0.000 1.170 97 A CA 1.735 53.694 52.037 -0.131 0.000 0.656 97 A CB 0.042 18.872 19.000 -0.284 0.000 0.821 97 A HN 0.361 nan 8.150 nan 0.000 0.449 98 D N -3.222 117.203 120.400 0.042 0.000 2.682 98 D HA 0.359 4.994 4.640 -0.007 0.000 0.291 98 D C -0.156 176.167 176.300 0.039 0.000 1.585 98 D CA 0.722 54.795 54.000 0.121 0.000 0.845 98 D CB 0.510 41.502 40.800 0.320 0.000 1.323 98 D HN 0.233 nan 8.370 nan 0.000 0.438 99 A N 0.961 123.759 122.820 -0.037 0.000 3.214 99 A HA 0.339 4.655 4.320 -0.007 0.000 0.203 99 A C -0.348 177.161 177.584 -0.127 0.000 0.960 99 A CA -0.689 51.309 52.037 -0.066 0.000 1.113 99 A CB -0.710 18.253 19.000 -0.062 0.000 1.280 99 A HN 0.202 nan 8.150 nan 0.000 0.573 100 N N -1.048 117.580 118.700 -0.120 0.000 2.471 100 N HA 0.593 5.329 4.740 -0.007 0.000 0.288 100 N C 0.413 175.897 175.510 -0.043 0.000 1.220 100 N CA -0.937 52.031 53.050 -0.137 0.000 0.893 100 N CB 0.787 39.190 38.487 -0.140 0.000 1.256 100 N HN -0.014 nan 8.380 nan 0.000 0.534 101 L N -0.776 120.441 121.223 -0.011 0.000 2.622 101 L HA 0.088 4.424 4.340 -0.007 0.000 0.233 101 L C 1.609 178.504 176.870 0.042 0.000 1.156 101 L CA 0.621 55.467 54.840 0.010 0.000 0.866 101 L CB -0.542 41.522 42.059 0.008 0.000 0.980 101 L HN 0.834 nan 8.230 nan 0.000 0.448 102 A N -0.256 122.617 122.820 0.087 0.000 2.275 102 A HA 0.414 4.730 4.320 -0.007 0.000 0.212 102 A C 1.624 179.221 177.584 0.021 0.000 1.201 102 A CA 0.525 52.622 52.037 0.101 0.000 0.843 102 A CB -0.106 19.040 19.000 0.243 0.000 0.873 102 A HN 0.368 nan 8.150 nan 0.000 0.492 103 A N -0.817 121.996 122.820 -0.011 0.000 2.832 103 A HA -0.102 4.214 4.320 -0.007 0.000 0.280 103 A C 0.493 178.016 177.584 -0.102 0.000 1.464 103 A CA 0.979 52.988 52.037 -0.047 0.000 0.804 103 A CB -2.312 16.669 19.000 -0.032 0.000 1.020 103 A HN 0.798 nan 8.150 nan 0.000 0.563 104 S N -1.322 114.262 115.700 -0.192 0.000 2.634 104 S HA 0.777 5.242 4.470 -0.007 0.000 0.296 104 S C -0.174 174.148 174.600 -0.464 0.000 1.104 104 S CA -0.159 57.816 58.200 -0.373 0.000 0.920 104 S CB 1.650 64.473 63.200 -0.629 0.000 1.111 104 S HN 0.844 nan 8.310 nan 0.000 0.493 105 M N 2.941 122.304 119.600 -0.395 0.000 2.080 105 M HA 0.469 4.944 4.480 -0.007 0.000 0.350 105 M C -2.094 174.022 176.300 -0.307 0.000 1.173 105 M CA -0.145 55.008 55.300 -0.245 0.000 1.052 105 M CB 0.097 32.655 32.600 -0.069 0.000 1.577 105 M HN 0.714 nan 8.290 nan 0.000 0.455 106 Y N 5.116 125.393 120.300 -0.038 0.000 2.536 106 Y HA 0.642 5.188 4.550 -0.007 0.000 0.347 106 Y C -2.112 173.680 175.900 -0.181 0.000 1.000 106 Y CA -2.138 55.927 58.100 -0.059 0.000 1.051 106 Y CB 1.452 39.916 38.460 0.007 0.000 1.259 106 Y HN 0.560 nan 8.280 nan 0.000 0.468 107 P HA -0.012 nan 4.420 nan 0.000 0.274 107 P C -0.724 176.474 177.300 -0.170 0.000 1.256 107 P CA -0.242 62.779 63.100 -0.132 0.000 0.795 107 P CB 0.873 32.558 31.700 -0.026 0.000 1.038 108 D N 0.359 120.606 120.400 -0.254 0.000 2.688 108 D HA 0.024 4.659 4.640 -0.007 0.000 0.228 108 D C 0.057 176.330 176.300 -0.045 0.000 1.116 108 D CA 0.381 54.297 54.000 -0.139 0.000 1.023 108 D CB -0.613 40.144 40.800 -0.072 0.000 1.100 108 D HN 0.186 nan 8.370 nan 0.000 0.487 109 Q N 0.467 120.218 119.800 -0.082 0.000 2.158 109 Q HA 0.168 4.504 4.340 -0.007 0.000 0.306 109 Q C -0.196 175.676 176.000 -0.212 0.000 0.878 109 Q CA -0.383 55.349 55.803 -0.119 0.000 1.136 109 Q CB 0.549 29.230 28.738 -0.096 0.000 1.253 109 Q HN 0.146 nan 8.270 nan 0.000 0.441 110 S N 0.652 116.183 115.700 -0.282 0.000 3.559 110 S HA -0.184 4.282 4.470 -0.007 0.000 0.369 110 S C 0.711 175.082 174.600 -0.381 0.000 0.987 110 S CA 0.405 58.304 58.200 -0.502 0.000 1.187 110 S CB -1.246 61.541 63.200 -0.687 0.000 0.914 110 S HN 0.539 nan 8.310 nan 0.000 0.480 111 L N -0.659 120.330 121.223 -0.390 0.000 2.416 111 L HA 0.167 4.503 4.340 -0.007 0.000 0.216 111 L C 1.200 177.827 176.870 -0.405 0.000 1.098 111 L CA 0.298 54.847 54.840 -0.484 0.000 0.840 111 L CB -0.021 41.518 42.059 -0.868 0.000 0.981 111 L HN 0.710 nan 8.230 nan 0.000 0.462 112 Y N -0.743 119.501 120.300 -0.094 0.000 2.298 112 Y HA 0.488 5.033 4.550 -0.007 0.000 0.329 112 Y C -2.386 173.537 175.900 0.039 0.000 1.293 112 Y CA -3.985 54.156 58.100 0.069 0.000 1.388 112 Y CB -1.417 37.147 38.460 0.174 0.000 1.309 112 Y HN -0.188 nan 8.280 nan 0.000 0.544 113 P HA 0.114 nan 4.420 nan 0.000 0.267 113 P C 0.104 177.316 177.300 -0.148 0.000 1.205 113 P CA 0.496 63.608 63.100 0.018 0.000 0.765 113 P CB 1.063 32.790 31.700 0.045 0.000 0.828 114 A N 4.000 126.533 122.820 -0.478 0.000 2.139 114 A HA -0.213 4.103 4.320 -0.007 0.000 0.221 114 A C 1.381 178.704 177.584 -0.434 0.000 1.159 114 A CA 1.750 53.235 52.037 -0.920 0.000 0.662 114 A CB -1.263 17.288 19.000 -0.748 0.000 0.796 114 A HN 0.800 nan 8.150 nan 0.000 0.463 115 N N -1.584 116.996 118.700 -0.200 0.000 2.268 115 N HA 0.097 4.833 4.740 -0.007 0.000 0.204 115 N C 0.991 176.456 175.510 -0.076 0.000 1.124 115 N CA 0.514 53.496 53.050 -0.114 0.000 0.838 115 N CB 0.323 38.766 38.487 -0.073 0.000 0.994 115 N HN 0.169 nan 8.380 nan 0.000 0.489 116 S N 0.290 115.961 115.700 -0.049 0.000 2.368 116 S HA -0.065 4.401 4.470 -0.007 0.000 0.224 116 S C 1.977 176.513 174.600 -0.107 0.000 1.029 116 S CA 0.591 58.751 58.200 -0.067 0.000 0.988 116 S CB -0.089 63.051 63.200 -0.099 0.000 0.838 116 S HN 0.201 nan 8.310 nan 0.000 0.462 117 V N 2.640 122.511 119.914 -0.071 0.000 2.358 117 V HA -0.060 4.056 4.120 -0.007 0.000 0.246 117 V C -0.883 175.161 176.094 -0.083 0.000 1.047 117 V CA 1.530 63.779 62.300 -0.085 0.000 1.035 117 V CB -1.627 30.173 31.823 -0.039 0.000 0.658 117 V HN 0.319 nan 8.190 nan 0.000 0.452 118 P HA -0.146 nan 4.420 nan 0.000 0.218 118 P C 1.608 178.872 177.300 -0.060 0.000 1.148 118 P CA 1.840 64.904 63.100 -0.059 0.000 0.822 118 P CB -0.101 31.568 31.700 -0.051 0.000 0.784 119 A N -0.729 122.052 122.820 -0.065 0.000 1.930 119 A HA -0.129 4.187 4.320 -0.007 0.000 0.217 119 A C 2.229 179.769 177.584 -0.073 0.000 1.175 119 A CA 1.641 53.641 52.037 -0.062 0.000 0.627 119 A CB -1.579 17.385 19.000 -0.060 0.000 0.815 119 A HN 0.055 nan 8.150 nan 0.000 0.443 120 V N -0.538 119.322 119.914 -0.089 0.000 2.591 120 V HA -0.159 3.957 4.120 -0.007 0.000 0.249 120 V C 2.503 178.534 176.094 -0.105 0.000 1.053 120 V CA 1.556 63.796 62.300 -0.101 0.000 1.068 120 V CB -0.566 31.189 31.823 -0.113 0.000 0.689 120 V HN 0.348 nan 8.190 nan 0.000 0.462 121 V N 0.342 120.201 119.914 -0.091 0.000 2.332 121 V HA -0.320 3.795 4.120 -0.007 0.000 0.248 121 V C 2.477 178.529 176.094 -0.071 0.000 1.055 121 V CA 2.475 64.728 62.300 -0.078 0.000 1.038 121 V CB -0.534 31.256 31.823 -0.055 0.000 0.651 121 V HN 0.686 nan 8.190 nan 0.000 0.450 122 E N 0.092 120.256 120.200 -0.060 0.000 2.077 122 E HA -0.242 4.104 4.350 -0.007 0.000 0.193 122 E C 2.447 179.005 176.600 -0.070 0.000 0.989 122 E CA 1.288 57.660 56.400 -0.047 0.000 0.800 122 E CB -0.051 29.627 29.700 -0.037 0.000 0.746 122 E HN 0.532 nan 8.360 nan 0.000 0.452 123 R N 0.115 120.561 120.500 -0.091 0.000 2.081 123 R HA -0.106 4.230 4.340 -0.007 0.000 0.235 123 R C 2.513 178.703 176.300 -0.182 0.000 1.131 123 R CA 1.568 57.601 56.100 -0.112 0.000 0.960 123 R CB -0.312 29.924 30.300 -0.106 0.000 0.856 123 R HN 0.293 nan 8.270 nan 0.000 0.436 124 I N 1.085 121.512 120.570 -0.238 0.000 2.179 124 I HA -0.288 3.878 4.170 -0.007 0.000 0.242 124 I C 1.867 177.643 176.117 -0.568 0.000 1.088 124 I CA 1.112 62.141 61.300 -0.452 0.000 1.357 124 I CB -0.349 37.406 38.000 -0.410 0.000 1.051 124 I HN 0.171 nan 8.210 nan 0.000 0.409 125 N N 0.958 119.512 118.700 -0.244 0.000 2.223 125 N HA -0.151 4.585 4.740 -0.007 0.000 0.185 125 N C 1.552 177.073 175.510 0.017 0.000 1.016 125 N CA 1.110 54.155 53.050 -0.008 0.000 0.863 125 N CB -0.457 38.096 38.487 0.110 0.000 0.983 125 N HN 0.342 nan 8.380 nan 0.000 0.429 126 N N -0.089 118.578 118.700 -0.055 0.000 2.216 126 N HA -0.034 4.702 4.740 -0.007 0.000 0.183 126 N C 1.517 176.985 175.510 -0.069 0.000 1.017 126 N CA 0.910 53.942 53.050 -0.030 0.000 0.861 126 N CB -0.539 37.927 38.487 -0.034 0.000 0.986 126 N HN 0.197 nan 8.380 nan 0.000 0.428 127 T N 0.473 114.933 114.554 -0.157 0.000 2.821 127 T HA 0.023 4.369 4.350 -0.007 0.000 0.267 127 T C 1.759 176.381 174.700 -0.130 0.000 1.046 127 T CA 0.745 62.743 62.100 -0.171 0.000 1.139 127 T CB -0.315 68.408 68.868 -0.243 0.000 0.871 127 T HN 0.235 nan 8.240 nan 0.000 0.454 128 F N 1.159 120.990 119.950 -0.199 0.000 2.146 128 F HA -0.035 4.488 4.527 -0.008 0.000 0.298 128 F C 2.811 178.333 175.800 -0.462 0.000 1.096 128 F CA 0.515 58.292 58.000 -0.371 0.000 1.275 128 F CB -0.135 38.631 39.000 -0.390 0.000 1.008 128 F HN -0.020 nan 8.300 nan 0.000 0.480 129 R N 0.052 120.557 120.500 0.008 0.000 2.081 129 R HA -0.191 4.145 4.340 -0.007 0.000 0.235 129 R C 2.202 178.440 176.300 -0.103 0.000 1.131 129 R CA 1.420 57.567 56.100 0.077 0.000 0.960 129 R CB -0.379 30.008 30.300 0.146 0.000 0.856 129 R HN 0.064 nan 8.270 nan 0.000 0.436 130 R N 1.025 121.433 120.500 -0.154 0.000 2.080 130 R HA -0.108 4.227 4.340 -0.007 0.000 0.236 130 R C 2.090 178.207 176.300 -0.305 0.000 1.137 130 R CA 2.010 57.966 56.100 -0.240 0.000 0.943 130 R CB -0.807 29.401 30.300 -0.153 0.000 0.846 130 R HN 0.244 nan 8.270 nan 0.000 0.431 131 A N 0.191 122.783 122.820 -0.380 0.000 1.917 131 A HA -0.252 4.064 4.320 -0.007 0.000 0.219 131 A C 2.014 179.271 177.584 -0.545 0.000 1.182 131 A CA 2.197 53.852 52.037 -0.637 0.000 0.633 131 A CB -1.035 17.221 19.000 -1.241 0.000 0.819 131 A HN 0.607 nan 8.150 nan 0.000 0.448 132 D N -1.007 119.162 120.400 -0.385 0.000 2.117 132 D HA -0.170 4.465 4.640 -0.007 0.000 0.197 132 D C 2.122 178.447 176.300 0.041 0.000 0.987 132 D CA 1.666 55.640 54.000 -0.043 0.000 0.829 132 D CB -0.184 40.638 40.800 0.036 0.000 0.961 132 D HN 0.613 nan 8.370 nan 0.000 0.460 133 Q N -0.318 119.421 119.800 -0.102 0.000 2.119 133 Q HA -0.078 4.258 4.340 -0.007 0.000 0.201 133 Q C 2.443 178.438 176.000 -0.009 0.000 0.972 133 Q CA 0.950 56.679 55.803 -0.123 0.000 0.847 133 Q CB 0.000 28.410 28.738 -0.547 0.000 0.903 133 Q HN 0.448 nan 8.270 nan 0.000 0.433 134 I N 0.617 121.128 120.570 -0.098 0.000 2.226 134 I HA -0.334 3.832 4.170 -0.007 0.000 0.245 134 I C 2.681 178.875 176.117 0.128 0.000 1.100 134 I CA 1.401 62.724 61.300 0.038 0.000 1.374 134 I CB -0.287 37.699 38.000 -0.024 0.000 1.057 134 I HN 0.330 nan 8.210 nan 0.000 0.413 135 Q N 0.541 120.425 119.800 0.139 0.000 2.079 135 Q HA -0.252 4.084 4.340 -0.007 0.000 0.200 135 Q C 2.309 178.474 176.000 0.275 0.000 0.974 135 Q CA 1.699 57.629 55.803 0.211 0.000 0.840 135 Q CB -0.305 28.598 28.738 0.275 0.000 0.898 135 Q HN 0.644 nan 8.270 nan 0.000 0.430 136 W N 1.303 122.678 121.300 0.124 0.000 2.381 136 W HA -0.149 4.508 4.660 -0.005 0.000 0.301 136 W C 2.217 178.802 176.519 0.110 0.000 1.205 136 W CA 1.978 59.400 57.345 0.129 0.000 1.285 136 W CB -0.407 29.131 29.460 0.129 0.000 1.133 136 W HN 0.384 nan 8.180 nan 0.000 0.521 137 S N 0.900 116.791 115.700 0.320 0.000 2.419 137 S HA -0.079 4.387 4.470 -0.007 0.000 0.233 137 S C 1.798 176.438 174.600 0.066 0.000 1.016 137 S CA 1.136 59.456 58.200 0.201 0.000 0.974 137 S CB -0.713 62.673 63.200 0.311 0.000 0.786 137 S HN 0.200 nan 8.310 nan 0.000 0.492 138 A N 0.360 123.224 122.820 0.074 0.000 2.278 138 A HA 0.599 4.915 4.320 -0.007 0.000 0.212 138 A C 1.756 179.331 177.584 -0.014 0.000 1.213 138 A CA 0.581 52.639 52.037 0.036 0.000 0.840 138 A CB -1.142 17.895 19.000 0.062 0.000 0.866 138 A HN 1.431 nan 8.150 nan 0.000 0.489 139 G N -0.186 108.564 108.800 -0.085 0.000 2.358 139 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.224 139 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.224 139 G C 0.333 175.160 174.900 -0.120 0.000 1.073 139 G CA -0.040 44.974 45.100 -0.144 0.000 0.635 139 G HN 0.552 nan 8.290 nan 0.000 0.509 140 I N 2.837 123.403 120.570 -0.006 0.000 2.948 140 I HA 0.130 4.295 4.170 -0.007 0.000 0.284 140 I C 0.732 176.923 176.117 0.123 0.000 1.181 140 I CA 0.746 62.091 61.300 0.076 0.000 1.372 140 I CB -0.109 37.980 38.000 0.149 0.000 1.443 140 I HN 0.300 nan 8.210 nan 0.000 0.554 141 E N 8.114 128.327 120.200 0.023 0.000 2.232 141 E HA 0.381 4.727 4.350 -0.007 0.000 0.265 141 E C -2.324 174.212 176.600 -0.107 0.000 1.001 141 E CA -2.139 54.265 56.400 0.007 0.000 0.870 141 E CB 0.755 30.366 29.700 -0.149 0.000 1.175 141 E HN 0.281 nan 8.360 nan 0.000 0.407 142 P HA -0.029 nan 4.420 nan 0.000 0.260 142 P C 0.346 177.368 177.300 -0.462 0.000 1.185 142 P CA 1.054 63.646 63.100 -0.847 0.000 0.763 142 P CB 0.211 31.664 31.700 -0.411 0.000 0.776 143 G N 1.913 110.436 108.800 -0.462 0.000 2.184 143 G HA2 -0.178 3.777 3.960 -0.007 0.000 0.206 143 G HA3 -0.178 3.777 3.960 -0.007 0.000 0.206 143 G C 0.012 174.874 174.900 -0.063 0.000 0.995 143 G CA -0.262 44.740 45.100 -0.164 0.000 0.651 143 G HN 0.620 nan 8.290 nan 0.000 0.511 144 D N 1.183 121.564 120.400 -0.031 0.000 2.345 144 D HA 0.374 5.010 4.640 -0.007 0.000 0.247 144 D C -1.306 175.049 176.300 0.092 0.000 1.108 144 D CA -1.380 52.649 54.000 0.049 0.000 0.894 144 D CB 1.581 42.435 40.800 0.089 0.000 1.203 144 D HN 0.062 nan 8.370 nan 0.000 0.430 145 P HA 0.021 nan 4.420 nan 0.000 0.259 145 P C 0.026 177.362 177.300 0.061 0.000 1.307 145 P CA 0.558 63.690 63.100 0.054 0.000 0.768 145 P CB -0.019 31.701 31.700 0.033 0.000 1.199 146 R N -4.016 116.538 120.500 0.089 0.000 2.504 146 R HA 0.135 4.470 4.340 -0.007 0.000 0.341 146 R C -0.162 176.188 176.300 0.083 0.000 0.905 146 R CA -0.512 55.630 56.100 0.069 0.000 1.133 146 R CB -0.639 29.696 30.300 0.058 0.000 1.704 146 R HN 0.021 nan 8.270 nan 0.000 0.503 147 Y N 2.402 122.703 120.300 0.001 0.000 2.537 147 Y HA 0.334 4.880 4.550 -0.007 0.000 0.339 147 Y C -0.409 175.447 175.900 -0.072 0.000 1.066 147 Y CA -0.485 57.616 58.100 0.002 0.000 1.357 147 Y CB 0.853 39.331 38.460 0.030 0.000 1.175 147 Y HN -0.172 nan 8.280 nan 0.000 0.525 148 V N 6.750 126.195 119.914 -0.781 0.000 2.394 148 V HA 0.098 4.214 4.120 -0.007 0.000 0.282 148 V C -0.305 174.973 176.094 -1.360 0.000 1.031 148 V CA -0.853 60.879 62.300 -0.948 0.000 0.881 148 V CB 1.372 32.596 31.823 -1.000 0.000 0.982 148 V HN 0.712 nan 8.190 nan 0.000 0.451 149 D N 3.249 123.102 120.400 -0.913 0.000 2.374 149 D HA 0.155 4.791 4.640 -0.007 0.000 0.240 149 D C 0.468 176.427 176.300 -0.568 0.000 1.229 149 D CA 0.096 53.772 54.000 -0.541 0.000 0.895 149 D CB 0.438 41.173 40.800 -0.109 0.000 1.046 149 D HN 0.530 nan 8.370 nan 0.000 0.498 150 Y N 2.106 122.111 120.300 -0.492 0.000 2.516 150 Y HA 0.057 4.602 4.550 -0.008 0.000 0.291 150 Y C 0.870 176.049 175.900 -1.201 0.000 1.131 150 Y CA 0.121 57.755 58.100 -0.776 0.000 1.281 150 Y CB 0.009 38.032 38.460 -0.729 0.000 1.013 150 Y HN 0.330 nan 8.280 nan 0.000 0.554 151 F N 1.855 121.589 119.950 -0.360 0.000 2.652 151 F HA 0.141 4.668 4.527 0.000 0.000 0.352 151 F C -0.057 175.566 175.800 -0.296 0.000 1.259 151 F CA -0.334 57.472 58.000 -0.323 0.000 1.249 151 F CB -0.591 38.370 39.000 -0.065 0.000 1.628 151 F HN -0.170 nan 8.300 nan 0.000 0.654 152 L N 3.959 124.931 121.223 -0.419 0.000 2.380 152 L HA 0.283 4.619 4.340 -0.007 0.000 0.273 152 L C -2.069 174.885 176.870 0.140 0.000 1.138 152 L CA -2.150 52.637 54.840 -0.089 0.000 0.832 152 L CB 0.277 42.307 42.059 -0.048 0.000 1.124 152 L HN 0.162 nan 8.230 nan 0.000 0.454 153 P HA 0.090 nan 4.420 nan 0.000 0.265 153 P C -0.683 176.695 177.300 0.130 0.000 1.193 153 P CA 0.319 63.486 63.100 0.113 0.000 0.765 153 P CB 0.463 32.200 31.700 0.062 0.000 0.823 154 I N 2.844 123.486 120.570 0.119 0.000 2.354 154 I HA 0.220 4.386 4.170 -0.007 0.000 0.292 154 I C -0.266 175.869 176.117 0.030 0.000 0.989 154 I CA -0.861 60.493 61.300 0.090 0.000 1.188 154 I CB 1.600 39.645 38.000 0.075 0.000 1.342 154 I HN -0.022 nan 8.210 nan 0.000 0.457 155 V N 6.116 126.045 119.914 0.024 0.000 2.350 155 V HA 0.688 4.803 4.120 -0.007 0.000 0.276 155 V C 0.297 176.363 176.094 -0.046 0.000 1.028 155 V CA -0.389 61.922 62.300 0.018 0.000 0.860 155 V CB 1.129 33.001 31.823 0.082 0.000 0.990 155 V HN 0.826 nan 8.190 nan 0.000 0.453 156 A N 3.309 126.085 122.820 -0.074 0.000 2.374 156 A HA 0.689 5.004 4.320 -0.007 0.000 0.317 156 A C -0.695 176.687 177.584 -0.337 0.000 1.094 156 A CA -0.609 51.309 52.037 -0.198 0.000 0.765 156 A CB 1.391 20.302 19.000 -0.148 0.000 1.268 156 A HN 0.718 nan 8.150 nan 0.000 0.438 157 D N 2.015 122.148 120.400 -0.446 0.000 2.339 157 D HA 0.458 5.093 4.640 -0.007 0.000 0.241 157 D C 0.699 176.785 176.300 -0.356 0.000 1.183 157 D CA 0.456 54.039 54.000 -0.695 0.000 0.859 157 D CB 1.221 41.892 40.800 -0.214 0.000 1.067 157 D HN 0.487 nan 8.370 nan 0.000 0.484 158 A N 4.146 126.673 122.820 -0.489 0.000 2.379 158 A HA 0.166 4.482 4.320 -0.007 0.000 0.236 158 A C 1.113 178.554 177.584 -0.238 0.000 1.272 158 A CA 0.120 51.910 52.037 -0.412 0.000 0.886 158 A CB -0.366 18.000 19.000 -1.057 0.000 0.962 158 A HN 0.788 nan 8.150 nan 0.000 0.504 159 E N -1.518 118.598 120.200 -0.139 0.000 3.360 159 E HA -0.365 3.981 4.350 -0.007 0.000 0.397 159 E C 1.048 177.605 176.600 -0.072 0.000 1.549 159 E CA 1.314 57.668 56.400 -0.077 0.000 1.539 159 E CB -1.248 28.343 29.700 -0.182 0.000 1.621 159 E HN 0.830 nan 8.360 nan 0.000 0.465 160 A N 0.585 123.326 122.820 -0.132 0.000 2.500 160 A HA 0.509 4.824 4.320 -0.007 0.000 0.267 160 A C 1.258 178.922 177.584 0.134 0.000 1.290 160 A CA 1.232 53.276 52.037 0.011 0.000 0.928 160 A CB 0.390 19.341 19.000 -0.082 0.000 1.066 160 A HN 1.147 nan 8.150 nan 0.000 0.516 161 G N -1.489 107.430 108.800 0.197 0.000 2.143 161 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.249 161 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.249 161 G C 0.355 175.482 174.900 0.378 0.000 0.981 161 G CA -0.113 45.233 45.100 0.411 0.000 0.665 161 G HN 0.967 nan 8.290 nan 0.000 0.528 162 F N -1.479 118.484 119.950 0.021 0.000 3.027 162 F HA 0.043 4.565 4.527 -0.007 0.000 0.276 162 F C 1.672 177.471 175.800 -0.003 0.000 0.967 162 F CA 2.230 60.217 58.000 -0.022 0.000 0.929 162 F CB -1.309 37.666 39.000 -0.041 0.000 0.873 162 F HN 1.791 nan 8.300 nan 0.000 0.787 163 G N -1.238 107.610 108.800 0.079 0.000 2.233 163 G HA2 0.443 4.399 3.960 -0.007 0.000 0.162 163 G HA3 0.443 4.399 3.960 -0.007 0.000 0.162 163 G C 0.236 175.165 174.900 0.048 0.000 1.327 163 G CA -0.109 45.028 45.100 0.062 0.000 1.187 163 G HN 0.875 nan 8.290 nan 0.000 0.479 164 G N -1.046 107.781 108.800 0.045 0.000 2.510 164 G HA2 0.610 4.566 3.960 -0.007 0.000 0.280 164 G HA3 0.610 4.566 3.960 -0.007 0.000 0.280 164 G C 1.654 176.574 174.900 0.034 0.000 1.386 164 G CA 1.488 46.604 45.100 0.026 0.000 1.047 164 G HN 1.864 nan 8.290 nan 0.000 0.527 165 V N -1.492 118.426 119.914 0.006 0.000 2.469 165 V HA -0.118 3.998 4.120 -0.007 0.000 0.251 165 V C 2.529 178.651 176.094 0.047 0.000 1.064 165 V CA 1.696 63.997 62.300 0.003 0.000 1.066 165 V CB -0.886 30.917 31.823 -0.034 0.000 0.667 165 V HN 0.505 nan 8.190 nan 0.000 0.461 166 L N 0.575 121.814 121.223 0.027 0.000 2.109 166 L HA -0.053 4.283 4.340 -0.007 0.000 0.207 166 L C 2.780 179.734 176.870 0.140 0.000 1.086 166 L CA 1.777 56.642 54.840 0.041 0.000 0.760 166 L CB -0.877 41.167 42.059 -0.026 0.000 0.910 166 L HN 0.406 nan 8.230 nan 0.000 0.437 167 N N 0.474 119.247 118.700 0.121 0.000 2.244 167 N HA -0.137 4.599 4.740 -0.007 0.000 0.183 167 N C 1.894 177.528 175.510 0.205 0.000 1.016 167 N CA 1.363 54.504 53.050 0.151 0.000 0.866 167 N CB 0.004 38.581 38.487 0.151 0.000 0.980 167 N HN 0.309 nan 8.380 nan 0.000 0.430 168 A N 1.071 124.017 122.820 0.211 0.000 1.929 168 A HA -0.093 4.222 4.320 -0.007 0.000 0.216 168 A C 1.986 179.709 177.584 0.231 0.000 1.176 168 A CA 0.630 52.826 52.037 0.266 0.000 0.628 168 A CB -0.793 18.278 19.000 0.119 0.000 0.816 168 A HN 0.272 nan 8.150 nan 0.000 0.444 169 F N 0.919 120.893 119.950 0.040 0.000 2.095 169 F HA -0.177 4.346 4.527 -0.007 0.000 0.298 169 F C 2.314 178.143 175.800 0.047 0.000 1.104 169 F CA 2.168 60.178 58.000 0.018 0.000 1.232 169 F CB 0.018 39.008 39.000 -0.016 0.000 0.987 169 F HN 0.189 nan 8.300 nan 0.000 0.475 170 E N 0.478 120.837 120.200 0.266 0.000 2.153 170 E HA -0.196 4.150 4.350 -0.007 0.000 0.194 170 E C 2.453 179.086 176.600 0.055 0.000 0.988 170 E CA 0.910 57.394 56.400 0.141 0.000 0.811 170 E CB -0.676 29.113 29.700 0.148 0.000 0.746 170 E HN 0.489 nan 8.360 nan 0.000 0.466 171 L N 0.017 121.300 121.223 0.101 0.000 2.056 171 L HA -0.171 4.165 4.340 -0.007 0.000 0.207 171 L C 2.428 179.340 176.870 0.070 0.000 1.078 171 L CA 0.934 55.826 54.840 0.086 0.000 0.749 171 L CB -0.111 42.046 42.059 0.164 0.000 0.901 171 L HN 0.175 nan 8.230 nan 0.000 0.433 172 M N 0.194 119.854 119.600 0.100 0.000 2.117 172 M HA -0.270 4.206 4.480 -0.007 0.000 0.262 172 M C 2.158 178.425 176.300 -0.054 0.000 1.065 172 M CA 1.847 57.183 55.300 0.059 0.000 1.114 172 M CB -0.404 32.201 32.600 0.008 0.000 1.361 172 M HN -0.006 nan 8.290 nan 0.000 0.408 173 K N -0.683 119.632 120.400 -0.143 0.000 2.032 173 K HA -0.169 4.146 4.320 -0.007 0.000 0.209 173 K C 1.842 178.407 176.600 -0.058 0.000 1.048 173 K CA 1.645 57.851 56.287 -0.135 0.000 0.927 173 K CB -0.316 32.089 32.500 -0.158 0.000 0.712 173 K HN 0.428 nan 8.250 nan 0.000 0.441 174 A N 1.065 123.863 122.820 -0.037 0.000 1.877 174 A HA -0.194 4.122 4.320 -0.007 0.000 0.216 174 A C 2.125 179.695 177.584 -0.025 0.000 1.186 174 A CA 1.681 53.702 52.037 -0.027 0.000 0.620 174 A CB -0.433 18.550 19.000 -0.028 0.000 0.822 174 A HN 0.270 nan 8.150 nan 0.000 0.443 175 M N -0.510 119.078 119.600 -0.020 0.000 2.080 175 M HA -0.108 4.368 4.480 -0.007 0.000 0.260 175 M C 2.237 178.533 176.300 -0.007 0.000 1.068 175 M CA 1.462 56.752 55.300 -0.016 0.000 1.109 175 M CB -1.230 31.366 32.600 -0.007 0.000 1.342 175 M HN 0.431 nan 8.290 nan 0.000 0.405 176 I N -0.083 120.483 120.570 -0.007 0.000 2.179 176 I HA -0.282 3.884 4.170 -0.007 0.000 0.242 176 I C 2.295 178.409 176.117 -0.005 0.000 1.088 176 I CA 1.313 62.612 61.300 -0.002 0.000 1.357 176 I CB -0.434 37.559 38.000 -0.012 0.000 1.051 176 I HN 0.373 nan 8.210 nan 0.000 0.409 177 E N 0.813 121.005 120.200 -0.014 0.000 2.118 177 E HA -0.213 4.133 4.350 -0.007 0.000 0.195 177 E C 2.162 178.759 176.600 -0.006 0.000 0.992 177 E CA 1.279 57.672 56.400 -0.011 0.000 0.804 177 E CB -0.156 29.535 29.700 -0.014 0.000 0.741 177 E HN 0.517 nan 8.360 nan 0.000 0.458 178 A N 0.067 122.882 122.820 -0.008 0.000 2.167 178 A HA 0.181 4.497 4.320 -0.007 0.000 0.214 178 A C 1.638 179.227 177.584 0.009 0.000 1.151 178 A CA 0.951 52.984 52.037 -0.006 0.000 0.735 178 A CB -0.096 18.893 19.000 -0.019 0.000 0.802 178 A HN 0.339 nan 8.150 nan 0.000 0.467 179 G N -2.069 106.740 108.800 0.015 0.000 2.141 179 G HA2 0.197 4.152 3.960 -0.007 0.000 0.195 179 G HA3 0.197 4.152 3.960 -0.007 0.000 0.195 179 G C 0.257 175.184 174.900 0.046 0.000 1.012 179 G CA 0.125 45.247 45.100 0.035 0.000 0.696 179 G HN 1.444 nan 8.290 nan 0.000 0.508 180 A N -0.298 122.539 122.820 0.028 0.000 2.407 180 A HA 0.852 5.168 4.320 -0.007 0.000 0.248 180 A C 1.483 179.094 177.584 0.044 0.000 1.082 180 A CA 0.890 52.944 52.037 0.029 0.000 0.785 180 A CB 0.860 19.864 19.000 0.006 0.000 1.020 180 A HN 1.727 nan 8.150 nan 0.000 0.489 181 A N 1.187 124.037 122.820 0.049 0.000 1.997 181 A HA 0.590 4.906 4.320 -0.007 0.000 0.212 181 A C 1.052 178.668 177.584 0.054 0.000 1.178 181 A CA 1.304 53.373 52.037 0.054 0.000 0.698 181 A CB -0.152 18.881 19.000 0.055 0.000 0.842 181 A HN 2.130 nan 8.150 nan 0.000 0.458 182 A N -1.113 121.730 122.820 0.039 0.000 2.549 182 A HA 0.636 4.951 4.320 -0.007 0.000 0.297 182 A C -1.320 176.301 177.584 0.060 0.000 1.061 182 A CA -0.371 51.699 52.037 0.055 0.000 0.690 182 A CB 1.408 20.407 19.000 -0.003 0.000 1.287 182 A HN 0.489 nan 8.150 nan 0.000 0.402 183 V N 2.258 122.240 119.914 0.114 0.000 2.760 183 V HA 0.567 4.683 4.120 -0.007 0.000 0.309 183 V C -0.959 175.246 176.094 0.185 0.000 1.077 183 V CA -0.591 61.751 62.300 0.070 0.000 0.910 183 V CB 2.101 33.970 31.823 0.076 0.000 1.008 183 V HN 1.201 nan 8.190 nan 0.000 0.424 184 H N 1.801 120.924 119.070 0.088 0.000 2.469 184 H HA 0.808 5.359 4.556 -0.007 0.000 0.342 184 H C -1.687 173.622 175.328 -0.032 0.000 1.115 184 H CA -1.056 55.119 56.048 0.211 0.000 1.204 184 H CB 1.206 31.235 29.762 0.447 0.000 1.492 184 H HN 0.351 nan 8.280 nan 0.000 0.499 185 F N 1.178 121.302 119.950 0.290 0.000 2.508 185 F HA 0.341 4.863 4.527 -0.008 0.000 0.325 185 F C 0.325 176.183 175.800 0.097 0.000 1.090 185 F CA -0.829 57.259 58.000 0.147 0.000 0.945 185 F CB 2.018 41.046 39.000 0.046 0.000 1.156 185 F HN 0.798 nan 8.300 nan 0.000 0.463 186 E N 0.085 120.400 120.200 0.191 0.000 2.281 186 E HA 0.362 4.708 4.350 -0.007 0.000 0.262 186 E C -1.025 175.576 176.600 0.002 0.000 0.933 186 E CA -0.763 55.665 56.400 0.047 0.000 0.809 186 E CB 1.833 31.525 29.700 -0.014 0.000 1.242 186 E HN 0.580 nan 8.360 nan 0.000 0.418 187 D N 0.074 120.465 120.400 -0.014 0.000 2.340 187 D HA -0.032 4.604 4.640 -0.007 0.000 0.217 187 D C 0.155 176.438 176.300 -0.029 0.000 1.081 187 D CA -0.034 53.962 54.000 -0.007 0.000 0.842 187 D CB -0.048 40.814 40.800 0.103 0.000 0.934 187 D HN 0.509 nan 8.370 nan 0.000 0.511 188 Q N -0.164 119.604 119.800 -0.054 0.000 2.212 188 Q HA 0.417 4.753 4.340 -0.007 0.000 0.238 188 Q C -0.516 175.429 176.000 -0.092 0.000 0.955 188 Q CA -0.953 54.802 55.803 -0.080 0.000 0.906 188 Q CB 1.752 30.438 28.738 -0.088 0.000 1.215 188 Q HN 0.107 nan 8.270 nan 0.000 0.478 189 L N 1.983 123.137 121.223 -0.115 0.000 2.313 189 L HA 0.435 4.770 4.340 -0.007 0.000 0.273 189 L C 0.325 177.124 176.870 -0.120 0.000 1.028 189 L CA -0.379 54.389 54.840 -0.120 0.000 0.871 189 L CB 0.841 42.827 42.059 -0.122 0.000 1.242 189 L HN 1.067 nan 8.230 nan 0.000 0.434 190 A N 1.754 124.497 122.820 -0.128 0.000 2.067 190 A HA -0.121 4.195 4.320 -0.007 0.000 0.219 190 A C 2.001 179.521 177.584 -0.106 0.000 1.158 190 A CA 1.478 53.448 52.037 -0.112 0.000 0.661 190 A CB -0.204 18.723 19.000 -0.121 0.000 0.801 190 A HN 0.790 nan 8.150 nan 0.000 0.452 191 S N -1.167 114.459 115.700 -0.123 0.000 2.603 191 S HA 0.121 4.586 4.470 -0.007 0.000 0.229 191 S C 0.612 175.188 174.600 -0.039 0.000 0.972 191 S CA 0.882 59.024 58.200 -0.097 0.000 0.935 191 S CB -0.013 63.121 63.200 -0.110 0.000 0.769 191 S HN 0.242 nan 8.310 nan 0.000 0.536 192 V N 0.884 120.782 119.914 -0.027 0.000 2.991 192 V HA 0.244 4.360 4.120 -0.007 0.000 0.355 192 V C -0.132 175.984 176.094 0.037 0.000 1.384 192 V CA -0.552 61.772 62.300 0.040 0.000 1.171 192 V CB -0.140 31.732 31.823 0.083 0.000 1.190 192 V HN 0.337 nan 8.190 nan 0.000 0.540 193 K N 3.221 123.622 120.400 0.002 0.000 2.307 193 K HA 0.126 4.442 4.320 -0.007 0.000 0.285 193 K C 0.551 177.177 176.600 0.044 0.000 1.073 193 K CA 0.031 56.322 56.287 0.008 0.000 0.996 193 K CB 0.286 32.784 32.500 -0.003 0.000 0.994 193 K HN 0.566 nan 8.250 nan 0.000 0.452 194 K N 1.901 122.350 120.400 0.081 0.000 2.258 194 K HA 0.118 4.434 4.320 -0.007 0.000 0.264 194 K C 0.540 177.173 176.600 0.055 0.000 1.007 194 K CA -0.845 55.496 56.287 0.090 0.000 0.941 194 K CB 0.469 33.054 32.500 0.141 0.000 0.966 194 K HN 0.634 nan 8.250 nan 0.000 0.480 201 K N -0.405 119.974 120.400 -0.036 0.000 2.295 201 K HA 0.496 4.812 4.320 -0.007 0.000 0.270 201 K C -0.699 175.839 176.600 -0.103 0.000 1.011 201 K CA -0.156 56.092 56.287 -0.065 0.000 0.953 201 K CB 1.682 34.143 32.500 -0.065 0.000 0.956 201 K HN 0.200 nan 8.250 nan 0.000 0.477 202 V N 4.566 124.387 119.914 -0.154 0.000 2.444 202 V HA 0.285 4.401 4.120 -0.007 0.000 0.294 202 V C -0.020 175.957 176.094 -0.195 0.000 1.022 202 V CA -0.849 61.302 62.300 -0.248 0.000 0.850 202 V CB 1.191 32.718 31.823 -0.494 0.000 0.992 202 V HN 0.588 nan 8.190 nan 0.000 0.426 203 L N 4.675 125.808 121.223 -0.150 0.000 2.439 203 L HA 0.701 5.037 4.340 -0.007 0.000 0.259 203 L C 0.121 176.936 176.870 -0.091 0.000 1.129 203 L CA -0.768 54.015 54.840 -0.094 0.000 0.803 203 L CB 1.579 43.605 42.059 -0.056 0.000 1.161 203 L HN 0.598 nan 8.230 nan 0.000 0.462 204 V N -1.648 118.238 119.914 -0.046 0.000 2.881 204 V HA 0.592 4.708 4.120 -0.007 0.000 0.316 204 V C -2.540 173.558 176.094 0.006 0.000 1.070 204 V CA -2.655 59.628 62.300 -0.028 0.000 0.976 204 V CB 1.074 32.880 31.823 -0.028 0.000 1.038 204 V HN 0.506 nan 8.190 nan 0.000 0.446 205 P HA 0.111 nan 4.420 nan 0.000 0.267 205 P C 0.981 178.312 177.300 0.053 0.000 1.201 205 P CA 0.442 63.560 63.100 0.030 0.000 0.775 205 P CB 0.277 31.986 31.700 0.016 0.000 0.854 206 T N 0.662 115.270 114.554 0.090 0.000 2.684 206 T HA -0.220 4.126 4.350 -0.007 0.000 0.267 206 T C 1.706 176.433 174.700 0.044 0.000 1.036 206 T CA 1.640 63.808 62.100 0.113 0.000 1.148 206 T CB -0.500 68.416 68.868 0.081 0.000 0.863 206 T HN 0.472 nan 8.240 nan 0.000 0.436 207 Q N 1.041 120.840 119.800 -0.002 0.000 2.181 207 Q HA -0.125 4.211 4.340 -0.007 0.000 0.205 207 Q C 2.098 178.057 176.000 -0.069 0.000 0.980 207 Q CA 1.617 57.391 55.803 -0.048 0.000 0.862 207 Q CB -0.194 28.524 28.738 -0.033 0.000 0.905 207 Q HN 0.617 nan 8.270 nan 0.000 0.429 208 E N -0.817 119.357 120.200 -0.043 0.000 2.072 208 E HA -0.157 4.188 4.350 -0.007 0.000 0.191 208 E C 1.862 178.403 176.600 -0.098 0.000 0.985 208 E CA 0.908 57.273 56.400 -0.058 0.000 0.801 208 E CB -0.212 29.469 29.700 -0.032 0.000 0.750 208 E HN 0.471 nan 8.360 nan 0.000 0.452 209 A N 1.211 123.973 122.820 -0.098 0.000 1.969 209 A HA -0.130 4.186 4.320 -0.007 0.000 0.218 209 A C 2.136 179.528 177.584 -0.321 0.000 1.169 209 A CA 0.866 52.781 52.037 -0.203 0.000 0.635 209 A CB -0.472 18.385 19.000 -0.238 0.000 0.810 209 A HN 0.130 nan 8.150 nan 0.000 0.445 210 I N -0.748 119.663 120.570 -0.264 0.000 2.353 210 I HA -0.264 3.902 4.170 -0.007 0.000 0.248 210 I C 2.672 178.564 176.117 -0.373 0.000 1.119 210 I CA 1.133 62.205 61.300 -0.381 0.000 1.417 210 I CB -0.338 37.424 38.000 -0.397 0.000 1.078 210 I HN 0.439 nan 8.210 nan 0.000 0.421 211 Q N 0.652 120.303 119.800 -0.250 0.000 2.170 211 Q HA -0.203 4.133 4.340 -0.007 0.000 0.203 211 Q C 2.120 178.003 176.000 -0.193 0.000 0.976 211 Q CA 1.264 56.952 55.803 -0.191 0.000 0.858 211 Q CB 0.017 28.681 28.738 -0.123 0.000 0.907 211 Q HN 0.473 nan 8.270 nan 0.000 0.433 212 K N 0.338 120.600 120.400 -0.230 0.000 2.103 212 K HA -0.065 4.251 4.320 -0.007 0.000 0.204 212 K C 2.072 178.402 176.600 -0.450 0.000 1.052 212 K CA 0.752 56.858 56.287 -0.302 0.000 0.945 212 K CB -0.012 32.327 32.500 -0.269 0.000 0.722 212 K HN 0.197 nan 8.250 nan 0.000 0.443 213 L N 0.745 121.736 121.223 -0.388 0.000 2.083 213 L HA -0.171 4.165 4.340 -0.007 0.000 0.209 213 L C 2.357 179.110 176.870 -0.196 0.000 1.083 213 L CA 0.814 55.466 54.840 -0.314 0.000 0.752 213 L CB -0.487 41.442 42.059 -0.217 0.000 0.899 213 L HN -0.045 nan 8.230 nan 0.000 0.433 214 V N 0.071 119.876 119.914 -0.183 0.000 2.358 214 V HA -0.266 3.850 4.120 -0.007 0.000 0.246 214 V C 2.777 178.886 176.094 0.024 0.000 1.047 214 V CA 1.760 64.039 62.300 -0.036 0.000 1.035 214 V CB -0.886 30.905 31.823 -0.054 0.000 0.658 214 V HN 0.468 nan 8.190 nan 0.000 0.452 215 A N 0.115 122.909 122.820 -0.042 0.000 1.908 215 A HA -0.157 4.159 4.320 -0.007 0.000 0.218 215 A C 2.432 180.039 177.584 0.037 0.000 1.181 215 A CA 2.254 54.323 52.037 0.054 0.000 0.627 215 A CB -0.825 18.192 19.000 0.028 0.000 0.818 215 A HN 0.573 nan 8.150 nan 0.000 0.445 216 A N -0.313 122.416 122.820 -0.152 0.000 1.877 216 A HA -0.163 4.153 4.320 -0.007 0.000 0.216 216 A C 2.230 179.788 177.584 -0.044 0.000 1.186 216 A CA 1.962 53.901 52.037 -0.163 0.000 0.620 216 A CB -0.460 18.310 19.000 -0.383 0.000 0.822 216 A HN 0.545 nan 8.150 nan 0.000 0.443 217 R N -0.459 120.042 120.500 0.001 0.000 2.092 217 R HA 0.018 4.354 4.340 -0.007 0.000 0.231 217 R C 2.062 178.407 176.300 0.074 0.000 1.119 217 R CA 1.239 57.375 56.100 0.060 0.000 0.970 217 R CB -0.412 29.935 30.300 0.078 0.000 0.864 217 R HN 0.530 nan 8.270 nan 0.000 0.440 218 L N 0.069 121.337 121.223 0.075 0.000 2.017 218 L HA -0.253 4.082 4.340 -0.007 0.000 0.208 218 L C 2.446 179.311 176.870 -0.008 0.000 1.073 218 L CA 1.953 56.764 54.840 -0.050 0.000 0.745 218 L CB -0.588 41.416 42.059 -0.093 0.000 0.894 218 L HN 0.537 nan 8.230 nan 0.000 0.432 219 C N -0.041 119.195 119.300 -0.106 0.000 2.413 219 C HA -0.155 4.301 4.460 -0.007 0.000 0.276 219 C C 3.041 177.925 174.990 -0.176 0.000 1.248 219 C CA 0.984 59.752 59.018 -0.416 0.000 1.742 219 C CB -0.981 26.197 27.740 -0.937 0.000 2.017 219 C HN 0.644 nan 8.230 nan 0.000 0.481 220 A N 0.404 123.176 122.820 -0.081 0.000 1.877 220 A HA -0.159 4.157 4.320 -0.007 0.000 0.216 220 A C 1.895 179.499 177.584 0.033 0.000 1.186 220 A CA 2.239 54.276 52.037 -0.000 0.000 0.620 220 A CB -0.813 18.225 19.000 0.063 0.000 0.822 220 A HN 0.646 nan 8.150 nan 0.000 0.443 221 D N -0.268 120.160 120.400 0.047 0.000 2.144 221 D HA -0.106 4.530 4.640 -0.007 0.000 0.199 221 D C 2.050 178.392 176.300 0.070 0.000 0.984 221 D CA 1.405 55.466 54.000 0.101 0.000 0.834 221 D CB -0.423 40.494 40.800 0.195 0.000 0.955 221 D HN 0.222 nan 8.370 nan 0.000 0.465 222 V N 1.126 121.059 119.914 0.032 0.000 2.343 222 V HA -0.220 3.896 4.120 -0.007 0.000 0.247 222 V C 2.675 178.777 176.094 0.014 0.000 1.051 222 V CA 2.160 64.476 62.300 0.027 0.000 1.036 222 V CB -0.983 30.872 31.823 0.053 0.000 0.654 222 V HN 0.388 nan 8.190 nan 0.000 0.451 223 T N -2.153 112.399 114.554 -0.002 0.000 3.035 223 T HA 0.128 4.473 4.350 -0.007 0.000 0.268 223 T C 1.598 176.308 174.700 0.016 0.000 1.109 223 T CA 1.147 63.246 62.100 -0.002 0.000 1.119 223 T CB 0.097 68.953 68.868 -0.018 0.000 0.900 223 T HN 1.095 nan 8.240 nan 0.000 0.503 224 G N 0.376 109.197 108.800 0.035 0.000 2.136 224 G HA2 -0.193 3.762 3.960 -0.007 0.000 0.242 224 G HA3 -0.193 3.762 3.960 -0.007 0.000 0.242 224 G C -0.030 174.913 174.900 0.072 0.000 0.989 224 G CA -0.003 45.126 45.100 0.049 0.000 0.682 224 G HN 0.807 nan 8.290 nan 0.000 0.522 225 V N 1.282 121.242 119.914 0.077 0.000 2.435 225 V HA 0.522 4.638 4.120 -0.007 0.000 0.290 225 V C -1.293 174.893 176.094 0.153 0.000 1.030 225 V CA -1.326 61.027 62.300 0.088 0.000 0.881 225 V CB 1.895 33.751 31.823 0.056 0.000 0.983 225 V HN 0.143 nan 8.190 nan 0.000 0.445 226 P HA 0.123 nan 4.420 nan 0.000 0.220 226 P C 0.252 177.649 177.300 0.163 0.000 1.778 226 P CA -0.239 63.027 63.100 0.278 0.000 0.912 226 P CB -0.508 31.268 31.700 0.128 0.000 1.861 227 T N 1.696 116.349 114.554 0.166 0.000 2.934 227 T HA 0.066 4.411 4.350 -0.007 0.000 0.306 227 T C 0.657 175.454 174.700 0.161 0.000 1.042 227 T CA 0.210 62.390 62.100 0.133 0.000 1.145 227 T CB 0.240 69.180 68.868 0.120 0.000 0.982 227 T HN -0.003 nan 8.240 nan 0.000 0.544 228 L N 3.268 124.577 121.223 0.142 0.000 2.367 228 L HA 0.353 4.689 4.340 -0.007 0.000 0.275 228 L C 0.194 177.183 176.870 0.197 0.000 1.129 228 L CA 0.306 55.251 54.840 0.176 0.000 0.839 228 L CB 0.314 42.475 42.059 0.171 0.000 1.133 228 L HN 0.507 nan 8.230 nan 0.000 0.453 229 L N 4.279 125.643 121.223 0.235 0.000 2.305 229 L HA 0.533 4.869 4.340 -0.007 0.000 0.284 229 L C -1.003 176.042 176.870 0.291 0.000 1.013 229 L CA -0.695 54.306 54.840 0.269 0.000 0.819 229 L CB 1.646 43.852 42.059 0.246 0.000 1.227 229 L HN 0.271 nan 8.230 nan 0.000 0.417 230 V N 4.351 124.473 119.914 0.346 0.000 2.347 230 V HA 0.445 4.561 4.120 -0.007 0.000 0.280 230 V C 0.455 176.808 176.094 0.431 0.000 1.021 230 V CA -0.616 61.921 62.300 0.394 0.000 0.847 230 V CB 1.345 33.436 31.823 0.447 0.000 0.990 230 V HN 0.833 nan 8.190 nan 0.000 0.444 231 A N 5.869 128.913 122.820 0.373 0.000 2.269 231 A HA 0.667 4.982 4.320 -0.007 0.000 0.302 231 A C 0.173 177.969 177.584 0.355 0.000 1.266 231 A CA -0.457 51.764 52.037 0.306 0.000 0.894 231 A CB 0.213 19.373 19.000 0.267 0.000 1.147 231 A HN 0.878 nan 8.150 nan 0.000 0.537 232 R N 1.956 122.602 120.500 0.243 0.000 2.460 232 R HA 0.576 4.912 4.340 -0.007 0.000 0.303 232 R C -0.806 175.509 176.300 0.026 0.000 0.968 232 R CA -0.110 56.014 56.100 0.041 0.000 0.889 232 R CB 1.375 31.511 30.300 -0.272 0.000 1.123 232 R HN 0.585 nan 8.270 nan 0.000 0.455 233 T N 1.784 116.314 114.554 -0.039 0.000 2.807 233 T HA 0.252 4.598 4.350 -0.007 0.000 0.279 233 T C -0.506 174.091 174.700 -0.173 0.000 0.993 233 T CA -0.631 61.480 62.100 0.018 0.000 0.970 233 T CB 1.295 70.210 68.868 0.078 0.000 0.950 233 T HN 0.712 nan 8.240 nan 0.000 0.441 234 D N 2.967 123.287 120.400 -0.133 0.000 2.402 234 D HA 0.328 4.964 4.640 -0.007 0.000 0.216 234 D C 1.765 177.991 176.300 -0.123 0.000 1.128 234 D CA 0.027 53.928 54.000 -0.166 0.000 0.833 234 D CB 0.309 41.025 40.800 -0.140 0.000 0.971 234 D HN 0.603 nan 8.370 nan 0.000 0.503 235 A N 0.385 123.142 122.820 -0.104 0.000 2.178 235 A HA -0.194 4.121 4.320 -0.007 0.000 0.218 235 A C 1.790 179.316 177.584 -0.097 0.000 1.157 235 A CA 1.193 53.169 52.037 -0.102 0.000 0.689 235 A CB -0.228 18.697 19.000 -0.125 0.000 0.787 235 A HN 0.145 nan 8.150 nan 0.000 0.465 236 D N -0.449 119.887 120.400 -0.106 0.000 2.178 236 D HA 0.062 4.698 4.640 -0.007 0.000 0.202 236 D C 1.627 177.893 176.300 -0.057 0.000 0.974 236 D CA 1.454 55.406 54.000 -0.080 0.000 0.841 236 D CB -0.038 40.697 40.800 -0.107 0.000 0.953 236 D HN 0.343 nan 8.370 nan 0.000 0.478 237 A N -0.786 121.993 122.820 -0.069 0.000 2.382 237 A HA 0.632 4.947 4.320 -0.007 0.000 0.228 237 A C 0.865 178.426 177.584 -0.039 0.000 1.217 237 A CA 0.244 52.253 52.037 -0.047 0.000 0.923 237 A CB 0.292 19.259 19.000 -0.054 0.000 0.979 237 A HN 0.206 nan 8.150 nan 0.000 0.515 238 A N 1.475 124.265 122.820 -0.051 0.000 2.302 238 A HA 0.482 4.798 4.320 -0.007 0.000 0.295 238 A C 0.106 177.673 177.584 -0.028 0.000 1.235 238 A CA 0.081 52.090 52.037 -0.047 0.000 0.876 238 A CB 0.003 18.963 19.000 -0.067 0.000 1.133 238 A HN 0.350 nan 8.150 nan 0.000 0.533 239 D N 2.004 122.396 120.400 -0.013 0.000 2.463 239 D HA 0.277 4.913 4.640 -0.007 0.000 0.224 239 D C -0.260 176.045 176.300 0.009 0.000 1.174 239 D CA 0.103 54.106 54.000 0.006 0.000 0.829 239 D CB -0.197 40.614 40.800 0.018 0.000 0.993 239 D HN 0.338 nan 8.370 nan 0.000 0.497 240 L N 0.280 121.495 121.223 -0.013 0.000 2.401 240 L HA 0.580 4.916 4.340 -0.007 0.000 0.266 240 L C -0.913 175.922 176.870 -0.058 0.000 0.991 240 L CA -1.134 53.699 54.840 -0.011 0.000 0.818 240 L CB 2.818 44.853 42.059 -0.039 0.000 1.321 240 L HN -0.009 nan 8.230 nan 0.000 0.413 241 I N 0.141 120.713 120.570 0.003 0.000 2.828 241 I HA 0.257 4.423 4.170 -0.007 0.000 0.302 241 I C 1.129 177.265 176.117 0.032 0.000 1.101 241 I CA -0.267 61.025 61.300 -0.014 0.000 1.031 241 I CB 2.655 40.676 38.000 0.035 0.000 1.231 241 I HN 0.822 nan 8.210 nan 0.000 0.427 242 T N 1.311 115.850 114.554 -0.024 0.000 2.904 242 T HA 0.067 4.413 4.350 -0.007 0.000 0.267 242 T C 0.668 175.584 174.700 0.359 0.000 1.059 242 T CA 0.782 62.961 62.100 0.131 0.000 1.137 242 T CB -0.062 68.843 68.868 0.061 0.000 0.879 242 T HN 0.479 nan 8.240 nan 0.000 0.467 243 S N 0.676 116.507 115.700 0.217 0.000 2.588 243 S HA 0.420 4.886 4.470 -0.007 0.000 0.269 243 S C -1.390 173.064 174.600 -0.243 0.000 1.157 243 S CA -0.261 58.013 58.200 0.124 0.000 0.824 243 S CB 1.690 64.953 63.200 0.104 0.000 1.126 243 S HN 0.389 nan 8.310 nan 0.000 0.464 244 D N 0.725 120.780 120.400 -0.576 0.000 2.388 244 D HA 0.070 4.706 4.640 -0.007 0.000 0.221 244 D C 1.880 178.046 176.300 -0.222 0.000 1.133 244 D CA 0.328 54.003 54.000 -0.542 0.000 0.831 244 D CB -1.024 39.287 40.800 -0.814 0.000 0.962 244 D HN 0.509 nan 8.370 nan 0.000 0.502 245 C N -0.883 118.347 119.300 -0.118 0.000 2.410 245 C HA -0.048 4.408 4.460 -0.007 0.000 0.281 245 C C 0.768 175.748 174.990 -0.018 0.000 1.318 245 C CA -0.174 58.818 59.018 -0.044 0.000 1.776 245 C CB -0.870 26.865 27.740 -0.010 0.000 1.942 245 C HN 0.175 nan 8.230 nan 0.000 0.508 246 D N 1.466 121.863 120.400 -0.006 0.000 2.317 246 D HA 0.336 4.972 4.640 -0.007 0.000 0.234 246 D C -1.428 174.911 176.300 0.066 0.000 1.112 246 D CA -2.335 51.692 54.000 0.044 0.000 0.840 246 D CB 1.529 42.374 40.800 0.075 0.000 1.078 246 D HN 0.073 nan 8.370 nan 0.000 0.486 247 P HA -0.172 nan 4.420 nan 0.000 0.216 247 P C 1.231 178.598 177.300 0.111 0.000 1.150 247 P CA 0.928 64.069 63.100 0.069 0.000 0.843 247 P CB -0.072 31.668 31.700 0.068 0.000 0.787 248 Y N 0.942 121.267 120.300 0.041 0.000 2.315 248 Y HA -0.204 4.342 4.550 -0.006 0.000 0.288 248 Y C 1.320 177.288 175.900 0.114 0.000 1.154 248 Y CA 1.596 59.738 58.100 0.071 0.000 1.229 248 Y CB -0.459 38.042 38.460 0.069 0.000 0.980 248 Y HN -0.046 nan 8.280 nan 0.000 0.540 249 D N -1.301 119.221 120.400 0.203 0.000 2.350 249 D HA -0.061 4.575 4.640 -0.007 0.000 0.213 249 D C 2.270 178.660 176.300 0.150 0.000 1.031 249 D CA 0.940 55.061 54.000 0.201 0.000 0.861 249 D CB -0.177 40.716 40.800 0.155 0.000 0.926 249 D HN 0.474 nan 8.370 nan 0.000 0.520 250 S N 1.798 117.526 115.700 0.048 0.000 2.380 250 S HA -0.311 4.154 4.470 -0.007 0.000 0.229 250 S C 1.852 176.436 174.600 -0.027 0.000 1.043 250 S CA 1.575 59.774 58.200 -0.003 0.000 1.038 250 S CB -0.695 62.491 63.200 -0.023 0.000 0.872 250 S HN 0.569 nan 8.310 nan 0.000 0.456 251 E N 0.514 120.645 120.200 -0.115 0.000 2.268 251 E HA -0.100 4.246 4.350 -0.007 0.000 0.195 251 E C 1.257 177.652 176.600 -0.342 0.000 0.995 251 E CA 0.948 57.174 56.400 -0.291 0.000 0.836 251 E CB -0.549 28.850 29.700 -0.502 0.000 0.763 251 E HN 0.699 nan 8.360 nan 0.000 0.491 252 F N 1.098 121.067 119.950 0.031 0.000 2.754 252 F HA 0.313 4.836 4.527 -0.007 0.000 0.297 252 F C 1.016 176.842 175.800 0.043 0.000 1.122 252 F CA -0.233 57.823 58.000 0.094 0.000 1.400 252 F CB 0.345 39.377 39.000 0.054 0.000 1.117 252 F HN -0.111 nan 8.300 nan 0.000 0.587 253 I N 1.574 122.229 120.570 0.141 0.000 2.379 253 I HA -0.012 4.154 4.170 -0.007 0.000 0.290 253 I C 1.693 177.833 176.117 0.039 0.000 1.063 253 I CA -0.038 61.301 61.300 0.066 0.000 1.351 253 I CB 1.127 39.134 38.000 0.012 0.000 1.410 253 I HN 0.155 nan 8.210 nan 0.000 0.505 254 T N 1.739 116.282 114.554 -0.019 0.000 2.942 254 T HA 0.055 4.400 4.350 -0.007 0.000 0.265 254 T C 1.443 176.182 174.700 0.065 0.000 1.062 254 T CA 0.951 63.043 62.100 -0.013 0.000 1.139 254 T CB 0.245 69.040 68.868 -0.121 0.000 0.883 254 T HN 0.918 nan 8.240 nan 0.000 0.468 255 G N 0.435 109.314 108.800 0.131 0.000 2.316 255 G HA2 -0.150 3.806 3.960 -0.007 0.000 0.203 255 G HA3 -0.150 3.806 3.960 -0.007 0.000 0.203 255 G C -0.086 174.891 174.900 0.128 0.000 0.999 255 G CA -0.108 45.095 45.100 0.171 0.000 0.649 255 G HN 0.572 nan 8.290 nan 0.000 0.489 256 E N 0.754 120.998 120.200 0.073 0.000 2.398 256 E HA 0.438 4.783 4.350 -0.007 0.000 0.263 256 E C 0.345 176.924 176.600 -0.036 0.000 1.046 256 E CA 0.169 56.578 56.400 0.014 0.000 0.908 256 E CB 1.275 30.979 29.700 0.006 0.000 0.963 256 E HN 0.489 nan 8.360 nan 0.000 0.431 257 R N 0.541 120.969 120.500 -0.119 0.000 2.686 257 R HA 0.261 4.597 4.340 -0.007 0.000 0.283 257 R C -0.200 176.001 176.300 -0.164 0.000 0.978 257 R CA -0.401 55.543 56.100 -0.260 0.000 0.897 257 R CB 1.390 31.430 30.300 -0.433 0.000 1.192 257 R HN 0.657 nan 8.270 nan 0.000 0.457 258 T N -0.744 113.721 114.554 -0.149 0.000 2.849 258 T HA 0.125 4.471 4.350 -0.007 0.000 0.276 258 T C 1.317 175.920 174.700 -0.162 0.000 0.971 258 T CA -0.037 61.999 62.100 -0.107 0.000 0.949 258 T CB 1.289 70.135 68.868 -0.036 0.000 1.093 258 T HN 0.626 nan 8.240 nan 0.000 0.545 259 S N -0.231 115.387 115.700 -0.136 0.000 2.447 259 S HA -0.094 4.371 4.470 -0.007 0.000 0.233 259 S C 1.375 175.844 174.600 -0.218 0.000 1.006 259 S CA 0.841 58.954 58.200 -0.145 0.000 0.957 259 S CB -0.688 62.452 63.200 -0.101 0.000 0.773 259 S HN 0.785 nan 8.310 nan 0.000 0.507 260 E N 1.169 121.167 120.200 -0.336 0.000 2.435 260 E HA 0.343 4.689 4.350 -0.007 0.000 0.195 260 E C 1.420 177.647 176.600 -0.622 0.000 1.029 260 E CA 0.551 56.620 56.400 -0.552 0.000 0.865 260 E CB -0.420 28.698 29.700 -0.970 0.000 0.833 260 E HN 0.649 nan 8.360 nan 0.000 0.510 261 G N -0.114 108.411 108.800 -0.458 0.000 2.159 261 G HA2 -0.263 3.692 3.960 -0.007 0.000 0.227 261 G HA3 -0.263 3.692 3.960 -0.007 0.000 0.227 261 G C 0.026 174.764 174.900 -0.271 0.000 0.986 261 G CA -0.374 44.518 45.100 -0.347 0.000 0.651 261 G HN 0.264 nan 8.290 nan 0.000 0.523 262 F N -0.284 119.584 119.950 -0.136 0.000 2.382 262 F HA 0.663 5.186 4.527 -0.007 0.000 0.331 262 F C 0.745 176.456 175.800 -0.148 0.000 1.121 262 F CA -1.048 56.926 58.000 -0.043 0.000 1.183 262 F CB 0.601 39.608 39.000 0.012 0.000 1.207 262 F HN -0.066 nan 8.300 nan 0.000 0.555 263 F N 1.276 121.350 119.950 0.207 0.000 2.420 263 F HA 0.427 4.950 4.527 -0.007 0.000 0.342 263 F C 0.399 176.236 175.800 0.061 0.000 1.113 263 F CA -1.019 57.040 58.000 0.098 0.000 1.059 263 F CB 0.892 39.934 39.000 0.070 0.000 1.128 263 F HN 0.231 nan 8.300 nan 0.000 0.475 264 R N 1.135 121.738 120.500 0.173 0.000 2.594 264 R HA 0.481 4.817 4.340 -0.007 0.000 0.272 264 R C 0.042 176.363 176.300 0.036 0.000 1.074 264 R CA -0.232 55.913 56.100 0.075 0.000 1.105 264 R CB 0.769 31.079 30.300 0.017 0.000 1.008 264 R HN 0.785 nan 8.270 nan 0.000 0.472 265 T N -1.858 112.690 114.554 -0.009 0.000 2.887 265 T HA 0.272 4.617 4.350 -0.007 0.000 0.292 265 T C -0.594 174.062 174.700 -0.073 0.000 1.087 265 T CA -1.023 61.060 62.100 -0.029 0.000 1.009 265 T CB 1.271 70.180 68.868 0.070 0.000 1.203 265 T HN 0.632 nan 8.240 nan 0.000 0.518 266 H N 0.651 119.824 119.070 0.172 0.000 2.911 266 H HA 0.619 5.171 4.556 -0.007 0.000 0.273 266 H C 0.696 176.117 175.328 0.155 0.000 1.157 266 H CA -0.143 55.999 56.048 0.155 0.000 1.402 266 H CB 0.347 30.207 29.762 0.163 0.000 1.463 266 H HN 0.927 nan 8.280 nan 0.000 0.475 267 A N 3.299 126.223 122.820 0.174 0.000 2.304 267 A HA 0.732 5.048 4.320 -0.007 0.000 0.271 267 A C 0.830 178.474 177.584 0.100 0.000 1.091 267 A CA 0.381 52.474 52.037 0.092 0.000 0.812 267 A CB 0.357 19.381 19.000 0.040 0.000 1.056 267 A HN 0.887 nan 8.150 nan 0.000 0.489 268 G N -1.053 107.780 108.800 0.055 0.000 2.369 268 G HA2 0.191 4.147 3.960 -0.007 0.000 0.295 268 G HA3 0.191 4.147 3.960 -0.007 0.000 0.295 268 G C 0.470 175.401 174.900 0.051 0.000 1.298 268 G CA -0.194 44.941 45.100 0.058 0.000 0.940 268 G HN 1.197 nan 8.290 nan 0.000 0.536 269 I N 0.399 121.011 120.570 0.069 0.000 2.361 269 I HA -0.086 4.080 4.170 -0.007 0.000 0.251 269 I C 2.375 178.568 176.117 0.127 0.000 1.133 269 I CA 2.194 63.554 61.300 0.101 0.000 1.413 269 I CB -0.095 37.979 38.000 0.123 0.000 1.073 269 I HN 0.738 nan 8.210 nan 0.000 0.424 270 E N -0.000 120.283 120.200 0.138 0.000 2.106 270 E HA -0.305 4.040 4.350 -0.007 0.000 0.192 270 E C 2.065 178.743 176.600 0.130 0.000 0.984 270 E CA 1.146 57.666 56.400 0.201 0.000 0.806 270 E CB -0.168 29.699 29.700 0.278 0.000 0.750 270 E HN 0.605 nan 8.360 nan 0.000 0.458 271 Q N 0.505 120.285 119.800 -0.033 0.000 2.079 271 Q HA -0.141 4.195 4.340 -0.007 0.000 0.200 271 Q C 2.175 177.997 176.000 -0.297 0.000 0.974 271 Q CA 1.257 56.734 55.803 -0.543 0.000 0.840 271 Q CB -0.084 28.404 28.738 -0.417 0.000 0.898 271 Q HN 0.253 nan 8.270 nan 0.000 0.430 272 A N 0.572 123.342 122.820 -0.084 0.000 1.933 272 A HA -0.176 4.140 4.320 -0.007 0.000 0.218 272 A C 1.938 179.635 177.584 0.188 0.000 1.175 272 A CA 1.249 53.297 52.037 0.019 0.000 0.628 272 A CB -0.596 18.414 19.000 0.018 0.000 0.814 272 A HN 0.460 nan 8.150 nan 0.000 0.444 273 I N 0.530 121.215 120.570 0.192 0.000 2.252 273 I HA -0.240 3.925 4.170 -0.007 0.000 0.245 273 I C 2.889 179.042 176.117 0.061 0.000 1.102 273 I CA 1.548 62.931 61.300 0.139 0.000 1.385 273 I CB -0.170 37.881 38.000 0.086 0.000 1.064 273 I HN 0.513 nan 8.210 nan 0.000 0.414 274 S N 0.724 116.442 115.700 0.030 0.000 2.402 274 S HA -0.116 4.350 4.470 -0.007 0.000 0.229 274 S C 2.185 176.822 174.600 0.061 0.000 1.021 274 S CA 0.533 58.794 58.200 0.103 0.000 0.974 274 S CB -0.209 63.045 63.200 0.090 0.000 0.800 274 S HN 0.268 nan 8.310 nan 0.000 0.484 275 R N 1.525 121.942 120.500 -0.139 0.000 2.066 275 R HA 0.137 4.473 4.340 -0.007 0.000 0.232 275 R C 2.734 178.623 176.300 -0.686 0.000 1.131 275 R CA 1.403 57.197 56.100 -0.510 0.000 0.955 275 R CB -1.900 28.140 30.300 -0.434 0.000 0.851 275 R HN 0.574 nan 8.270 nan 0.000 0.432 276 G N 1.456 110.146 108.800 -0.182 0.000 2.476 276 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.218 276 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.218 276 G C 1.622 176.495 174.900 -0.045 0.000 1.164 276 G CA 0.646 45.760 45.100 0.023 0.000 0.768 276 G HN 0.210 nan 8.290 nan 0.000 0.560 277 L N 0.493 121.706 121.223 -0.016 0.000 2.056 277 L HA -0.025 4.310 4.340 -0.007 0.000 0.207 277 L C 3.416 180.326 176.870 0.066 0.000 1.078 277 L CA 0.979 55.881 54.840 0.104 0.000 0.749 277 L CB -0.417 41.752 42.059 0.182 0.000 0.901 277 L HN 0.322 nan 8.230 nan 0.000 0.433 278 A N -0.535 122.251 122.820 -0.057 0.000 1.930 278 A HA -0.199 4.116 4.320 -0.007 0.000 0.217 278 A C 2.013 179.679 177.584 0.137 0.000 1.175 278 A CA 1.305 53.282 52.037 -0.099 0.000 0.627 278 A CB -0.764 17.995 19.000 -0.402 0.000 0.815 278 A HN 0.496 nan 8.150 nan 0.000 0.443 279 Y N -0.794 119.549 120.300 0.071 0.000 2.475 279 Y HA 0.107 4.653 4.550 -0.007 0.000 0.289 279 Y C 2.833 178.774 175.900 0.068 0.000 1.121 279 Y CA -0.080 58.097 58.100 0.129 0.000 1.257 279 Y CB -0.282 38.243 38.460 0.109 0.000 1.026 279 Y HN 0.345 nan 8.280 nan 0.000 0.555 280 A N 2.020 124.848 122.820 0.013 0.000 1.894 280 A HA -0.251 4.065 4.320 -0.007 0.000 0.220 280 A C -0.227 177.161 177.584 -0.326 0.000 1.237 280 A CA 2.188 54.066 52.037 -0.265 0.000 0.660 280 A CB -1.984 16.523 19.000 -0.821 0.000 0.835 280 A HN 0.281 nan 8.150 nan 0.000 0.461 281 P HA -0.081 nan 4.420 nan 0.000 0.230 281 P C 0.318 177.344 177.300 -0.457 0.000 1.158 281 P CA 1.073 63.894 63.100 -0.466 0.000 0.769 281 P CB -0.225 31.134 31.700 -0.568 0.000 0.807 282 Y N -0.916 119.361 120.300 -0.038 0.000 2.467 282 Y HA 0.490 5.036 4.550 -0.008 0.000 0.250 282 Y C 1.307 177.226 175.900 0.032 0.000 1.155 282 Y CA -0.409 57.678 58.100 -0.022 0.000 1.249 282 Y CB 0.423 38.865 38.460 -0.029 0.000 1.146 282 Y HN -0.106 nan 8.280 nan 0.000 0.524 283 A N -0.425 122.502 122.820 0.178 0.000 2.423 283 A HA 0.425 4.741 4.320 -0.007 0.000 0.304 283 A C -0.009 177.693 177.584 0.197 0.000 1.104 283 A CA -0.587 51.571 52.037 0.202 0.000 0.757 283 A CB 1.049 20.189 19.000 0.234 0.000 1.313 283 A HN 0.124 nan 8.150 nan 0.000 0.423 284 D N -0.305 120.239 120.400 0.240 0.000 2.213 284 D HA 0.144 4.780 4.640 -0.007 0.000 0.205 284 D C -0.272 176.182 176.300 0.257 0.000 0.961 284 D CA 1.428 55.594 54.000 0.277 0.000 0.853 284 D CB 0.179 41.170 40.800 0.319 0.000 0.967 284 D HN 0.289 nan 8.370 nan 0.000 0.496 285 L N 0.014 121.390 121.223 0.254 0.000 2.409 285 L HA 0.358 4.694 4.340 -0.007 0.000 0.262 285 L C -0.649 176.410 176.870 0.314 0.000 0.992 285 L CA -0.831 54.167 54.840 0.262 0.000 0.817 285 L CB 2.886 45.104 42.059 0.265 0.000 1.350 285 L HN -0.368 nan 8.230 nan 0.000 0.411 286 V N 0.907 121.020 119.914 0.333 0.000 2.495 286 V HA 0.513 4.628 4.120 -0.007 0.000 0.298 286 V C -1.534 174.878 176.094 0.530 0.000 1.031 286 V CA -0.485 62.057 62.300 0.405 0.000 0.871 286 V CB 1.893 33.924 31.823 0.346 0.000 0.988 286 V HN 0.769 nan 8.190 nan 0.000 0.432 287 W N 6.536 127.995 121.300 0.265 0.000 2.647 287 W HA 0.563 5.219 4.660 -0.007 0.000 0.328 287 W C -0.794 175.732 176.519 0.012 0.000 1.018 287 W CA -1.629 55.816 57.345 0.167 0.000 1.245 287 W CB 1.358 30.919 29.460 0.169 0.000 1.356 287 W HN 0.662 nan 8.180 nan 0.000 0.443 288 C N 7.899 127.169 119.300 -0.050 0.000 2.203 288 C HA 0.361 4.817 4.460 -0.007 0.000 0.325 288 C C 0.395 175.142 174.990 -0.405 0.000 1.156 288 C CA -0.490 58.246 59.018 -0.470 0.000 1.597 288 C CB -0.539 26.544 27.740 -1.096 0.000 2.148 288 C HN 0.635 nan 8.230 nan 0.000 0.472 289 E N 3.562 123.391 120.200 -0.618 0.000 2.452 289 E HA 0.255 4.601 4.350 -0.007 0.000 0.261 289 E C 0.342 176.763 176.600 -0.299 0.000 0.987 289 E CA 0.875 56.972 56.400 -0.504 0.000 0.926 289 E CB 1.035 30.348 29.700 -0.646 0.000 0.934 289 E HN 0.918 nan 8.360 nan 0.000 0.452 290 T N -0.153 114.251 114.554 -0.249 0.000 2.816 290 T HA 0.374 4.720 4.350 -0.007 0.000 0.299 290 T C 0.597 175.173 174.700 -0.207 0.000 1.230 290 T CA -0.159 61.808 62.100 -0.221 0.000 1.007 290 T CB 1.197 69.933 68.868 -0.219 0.000 1.289 290 T HN 0.262 nan 8.240 nan 0.000 0.508 291 S N -0.481 115.126 115.700 -0.156 0.000 2.539 291 S HA 0.299 4.765 4.470 -0.007 0.000 0.226 291 S C 0.828 175.349 174.600 -0.133 0.000 1.054 291 S CA 0.441 58.557 58.200 -0.140 0.000 0.910 291 S CB -0.298 62.841 63.200 -0.102 0.000 0.818 291 S HN 1.312 nan 8.310 nan 0.000 0.490 292 T N 1.387 115.879 114.554 -0.102 0.000 2.861 292 T HA 0.641 4.987 4.350 -0.007 0.000 0.287 292 T C -3.393 171.291 174.700 -0.026 0.000 1.003 292 T CA -2.094 59.957 62.100 -0.083 0.000 0.977 292 T CB 1.414 70.242 68.868 -0.067 0.000 0.996 292 T HN -0.025 nan 8.240 nan 0.000 0.448 293 P HA 0.296 nan 4.420 nan 0.000 0.265 293 P C -1.050 176.320 177.300 0.116 0.000 1.222 293 P CA 0.313 63.445 63.100 0.055 0.000 0.767 293 P CB 0.280 31.751 31.700 -0.383 0.000 0.801 294 D N 3.708 124.245 120.400 0.230 0.000 2.328 294 D HA 0.119 4.754 4.640 -0.007 0.000 0.243 294 D C 1.109 177.478 176.300 0.114 0.000 1.324 294 D CA -0.472 53.613 54.000 0.142 0.000 0.966 294 D CB 0.847 41.696 40.800 0.081 0.000 1.324 294 D HN 0.085 nan 8.370 nan 0.000 0.549 295 L N 1.865 123.148 121.223 0.101 0.000 2.043 295 L HA -0.191 4.145 4.340 -0.007 0.000 0.212 295 L C 2.097 178.960 176.870 -0.012 0.000 1.075 295 L CA 1.277 56.086 54.840 -0.051 0.000 0.752 295 L CB 0.062 42.069 42.059 -0.086 0.000 0.891 295 L HN 0.369 nan 8.230 nan 0.000 0.432 296 E N 0.153 120.367 120.200 0.025 0.000 2.106 296 E HA -0.237 4.109 4.350 -0.007 0.000 0.192 296 E C 1.934 178.571 176.600 0.061 0.000 0.984 296 E CA 1.067 57.488 56.400 0.034 0.000 0.806 296 E CB -0.212 29.507 29.700 0.031 0.000 0.750 296 E HN 0.250 nan 8.360 nan 0.000 0.458 297 L N 0.119 121.384 121.223 0.071 0.000 2.056 297 L HA 0.043 4.378 4.340 -0.007 0.000 0.207 297 L C 2.155 179.119 176.870 0.157 0.000 1.078 297 L CA 2.080 56.980 54.840 0.101 0.000 0.749 297 L CB -1.040 41.068 42.059 0.082 0.000 0.901 297 L HN 0.177 nan 8.230 nan 0.000 0.433 298 A N -0.512 122.385 122.820 0.128 0.000 1.902 298 A HA -0.252 4.064 4.320 -0.007 0.000 0.217 298 A C 2.551 180.318 177.584 0.305 0.000 1.181 298 A CA 1.817 53.962 52.037 0.181 0.000 0.623 298 A CB -0.641 18.266 19.000 -0.156 0.000 0.818 298 A HN 0.479 nan 8.150 nan 0.000 0.443 299 R N -0.657 119.937 120.500 0.157 0.000 2.096 299 R HA -0.124 4.212 4.340 -0.007 0.000 0.235 299 R C 2.456 178.830 176.300 0.122 0.000 1.127 299 R CA 1.584 57.760 56.100 0.127 0.000 0.968 299 R CB -0.249 30.085 30.300 0.056 0.000 0.861 299 R HN 0.567 nan 8.270 nan 0.000 0.440 300 R N -0.536 120.043 120.500 0.131 0.000 2.066 300 R HA -0.164 4.172 4.340 -0.007 0.000 0.232 300 R C 2.124 178.504 176.300 0.133 0.000 1.131 300 R CA 1.734 57.901 56.100 0.111 0.000 0.955 300 R CB -0.452 29.913 30.300 0.108 0.000 0.851 300 R HN 0.231 nan 8.270 nan 0.000 0.432 301 F N 1.123 121.122 119.950 0.082 0.000 2.126 301 F HA -0.174 4.348 4.527 -0.008 0.000 0.299 301 F C 2.083 177.889 175.800 0.009 0.000 1.096 301 F CA 1.677 59.722 58.000 0.075 0.000 1.255 301 F CB -0.482 38.606 39.000 0.146 0.000 0.997 301 F HN 0.139 nan 8.300 nan 0.000 0.479 302 A N -0.077 122.765 122.820 0.036 0.000 1.877 302 A HA -0.231 4.085 4.320 -0.007 0.000 0.216 302 A C 2.133 179.547 177.584 -0.284 0.000 1.186 302 A CA 1.786 53.664 52.037 -0.266 0.000 0.620 302 A CB -0.927 17.984 19.000 -0.147 0.000 0.822 302 A HN 0.590 nan 8.150 nan 0.000 0.443 303 Q N -0.620 119.129 119.800 -0.084 0.000 2.135 303 Q HA -0.141 4.194 4.340 -0.007 0.000 0.204 303 Q C 2.407 178.354 176.000 -0.088 0.000 0.981 303 Q CA 1.437 57.218 55.803 -0.037 0.000 0.856 303 Q CB -0.407 28.331 28.738 0.001 0.000 0.902 303 Q HN 0.696 nan 8.270 nan 0.000 0.425 304 A N 0.940 123.672 122.820 -0.146 0.000 1.902 304 A HA -0.171 4.145 4.320 -0.007 0.000 0.217 304 A C 1.989 179.452 177.584 -0.202 0.000 1.181 304 A CA 1.120 53.065 52.037 -0.152 0.000 0.623 304 A CB -0.409 18.505 19.000 -0.143 0.000 0.818 304 A HN 0.227 nan 8.150 nan 0.000 0.443 305 I N -0.122 120.218 120.570 -0.383 0.000 2.163 305 I HA -0.212 3.954 4.170 -0.007 0.000 0.240 305 I C 2.151 178.208 176.117 -0.099 0.000 1.081 305 I CA 1.716 62.834 61.300 -0.302 0.000 1.353 305 I CB -2.025 35.654 38.000 -0.535 0.000 1.054 305 I HN 0.489 nan 8.210 nan 0.000 0.407 306 H N 0.648 119.674 119.070 -0.074 0.000 2.518 306 H HA -0.009 4.542 4.556 -0.007 0.000 0.289 306 H C 2.182 177.477 175.328 -0.057 0.000 1.051 306 H CA 0.717 56.740 56.048 -0.041 0.000 1.280 306 H CB 0.117 29.845 29.762 -0.057 0.000 1.380 306 H HN 0.369 nan 8.280 nan 0.000 0.566 307 A N 1.143 123.976 122.820 0.021 0.000 1.969 307 A HA -0.150 4.166 4.320 -0.007 0.000 0.218 307 A C 1.854 179.386 177.584 -0.088 0.000 1.169 307 A CA 1.313 53.334 52.037 -0.027 0.000 0.635 307 A CB 0.074 19.050 19.000 -0.039 0.000 0.810 307 A HN 0.218 nan 8.150 nan 0.000 0.445 308 K N -1.826 118.484 120.400 -0.150 0.000 2.313 308 K HA 0.163 4.479 4.320 -0.007 0.000 0.197 308 K C -0.634 175.586 176.600 -0.632 0.000 1.061 308 K CA 0.479 56.520 56.287 -0.410 0.000 0.980 308 K CB -0.212 31.948 32.500 -0.566 0.000 0.888 308 K HN 0.513 nan 8.250 nan 0.000 0.502 309 Y N 3.327 123.648 120.300 0.035 0.000 2.748 309 Y HA 0.295 4.841 4.550 -0.007 0.000 0.359 309 Y C -2.458 173.521 175.900 0.132 0.000 1.030 309 Y CA -2.654 55.485 58.100 0.064 0.000 1.169 309 Y CB 1.276 39.770 38.460 0.057 0.000 1.127 309 Y HN -0.070 nan 8.280 nan 0.000 0.644 310 P HA 0.149 nan 4.420 nan 0.000 0.271 310 P C 0.996 178.292 177.300 -0.006 0.000 1.216 310 P CA 1.083 64.203 63.100 0.034 0.000 0.771 310 P CB 1.604 33.293 31.700 -0.018 0.000 0.864 311 G N 1.943 110.615 108.800 -0.213 0.000 2.241 311 G HA2 -0.260 3.695 3.960 -0.007 0.000 0.244 311 G HA3 -0.260 3.695 3.960 -0.007 0.000 0.244 311 G C 0.367 175.272 174.900 0.009 0.000 0.998 311 G CA 0.122 45.144 45.100 -0.130 0.000 0.621 311 G HN 0.692 nan 8.290 nan 0.000 0.519 312 K N 1.652 122.168 120.400 0.192 0.000 2.473 312 K HA 0.329 4.644 4.320 -0.007 0.000 0.277 312 K C 0.924 177.671 176.600 0.245 0.000 1.052 312 K CA 0.119 56.553 56.287 0.245 0.000 1.114 312 K CB -0.206 32.451 32.500 0.261 0.000 0.869 312 K HN 0.389 nan 8.250 nan 0.000 0.481 313 L N 5.719 127.025 121.223 0.139 0.000 2.426 313 L HA 0.243 4.579 4.340 -0.007 0.000 0.271 313 L C 0.130 177.086 176.870 0.143 0.000 1.169 313 L CA -0.298 54.598 54.840 0.094 0.000 0.836 313 L CB 0.245 42.320 42.059 0.027 0.000 1.112 313 L HN 0.483 nan 8.230 nan 0.000 0.465 314 L N 2.167 123.464 121.223 0.123 0.000 2.323 314 L HA 0.819 5.155 4.340 -0.007 0.000 0.265 314 L C -0.257 176.815 176.870 0.336 0.000 1.012 314 L CA -0.733 54.223 54.840 0.193 0.000 0.820 314 L CB 1.940 43.947 42.059 -0.087 0.000 1.334 314 L HN 0.654 nan 8.230 nan 0.000 0.427 315 A N 0.979 124.060 122.820 0.435 0.000 2.355 315 A HA 0.683 4.999 4.320 -0.007 0.000 0.324 315 A C -1.867 175.870 177.584 0.255 0.000 1.117 315 A CA -0.343 51.905 52.037 0.352 0.000 0.785 315 A CB 1.216 20.381 19.000 0.275 0.000 1.254 315 A HN 0.620 nan 8.150 nan 0.000 0.453 316 Y N 2.758 122.942 120.300 -0.194 0.000 2.327 316 Y HA 0.383 4.928 4.550 -0.007 0.000 0.325 316 Y C -0.085 175.302 175.900 -0.855 0.000 0.999 316 Y CA -0.953 56.913 58.100 -0.390 0.000 1.195 316 Y CB 1.162 39.366 38.460 -0.427 0.000 1.132 316 Y HN 0.769 nan 8.280 nan 0.000 0.455 317 N N 5.099 123.099 118.700 -1.166 0.000 2.452 317 N HA 0.156 4.892 4.740 -0.007 0.000 0.266 317 N C -0.963 173.934 175.510 -1.021 0.000 1.175 317 N CA 0.287 52.652 53.050 -1.143 0.000 0.945 317 N CB 0.312 38.712 38.487 -0.144 0.000 1.063 317 N HN 0.607 nan 8.380 nan 0.000 0.472 336 F N 3.462 123.347 119.950 -0.108 0.000 2.027 336 F HA -0.205 4.317 4.527 -0.007 0.000 0.297 336 F C 2.623 178.286 175.800 -0.228 0.000 1.129 336 F CA 2.638 60.544 58.000 -0.156 0.000 1.195 336 F CB -0.373 38.539 39.000 -0.147 0.000 0.960 336 F HN 0.272 nan 8.300 nan 0.000 0.485 337 Q N -0.663 119.021 119.800 -0.193 0.000 2.181 337 Q HA -0.301 4.035 4.340 -0.007 0.000 0.205 337 Q C 2.096 177.757 176.000 -0.566 0.000 0.980 337 Q CA 1.737 57.273 55.803 -0.444 0.000 0.862 337 Q CB -0.430 28.090 28.738 -0.363 0.000 0.905 337 Q HN 0.484 nan 8.270 nan 0.000 0.429 338 Q N 1.000 120.604 119.800 -0.327 0.000 2.123 338 Q HA -0.142 4.194 4.340 -0.007 0.000 0.199 338 Q C 1.917 177.788 176.000 -0.216 0.000 0.966 338 Q CA 1.557 57.227 55.803 -0.222 0.000 0.845 338 Q CB 0.097 28.793 28.738 -0.069 0.000 0.907 338 Q HN 0.397 nan 8.270 nan 0.000 0.439 339 Q N -0.297 119.356 119.800 -0.245 0.000 2.079 339 Q HA -0.111 4.225 4.340 -0.007 0.000 0.200 339 Q C 2.198 178.061 176.000 -0.229 0.000 0.974 339 Q CA 1.236 56.912 55.803 -0.212 0.000 0.840 339 Q CB -0.172 28.435 28.738 -0.218 0.000 0.898 339 Q HN 0.394 nan 8.270 nan 0.000 0.430 340 L N 0.559 121.552 121.223 -0.383 0.000 2.012 340 L HA -0.226 4.110 4.340 -0.007 0.000 0.210 340 L C 2.754 179.583 176.870 -0.069 0.000 1.073 340 L CA 1.344 56.009 54.840 -0.292 0.000 0.748 340 L CB -0.647 41.025 42.059 -0.645 0.000 0.891 340 L HN 0.253 nan 8.230 nan 0.000 0.431 341 S N -0.298 115.275 115.700 -0.212 0.000 2.370 341 S HA -0.224 4.242 4.470 -0.007 0.000 0.226 341 S C 1.624 176.193 174.600 -0.052 0.000 1.033 341 S CA 1.756 59.887 58.200 -0.115 0.000 1.011 341 S CB -0.261 62.836 63.200 -0.172 0.000 0.852 341 S HN 0.408 nan 8.310 nan 0.000 0.457 342 D N 0.952 121.309 120.400 -0.072 0.000 2.178 342 D HA -0.071 4.565 4.640 -0.007 0.000 0.201 342 D C 1.789 178.067 176.300 -0.037 0.000 0.980 342 D CA 1.123 55.093 54.000 -0.050 0.000 0.842 342 D CB -0.306 40.462 40.800 -0.054 0.000 0.948 342 D HN 0.516 nan 8.370 nan 0.000 0.472 343 M N -0.957 118.634 119.600 -0.015 0.000 2.562 343 M HA 0.080 4.556 4.480 -0.007 0.000 0.257 343 M C 1.323 177.614 176.300 -0.016 0.000 1.099 343 M CA 1.017 56.325 55.300 0.014 0.000 1.099 343 M CB 0.541 33.195 32.600 0.089 0.000 1.427 343 M HN 0.163 nan 8.290 nan 0.000 0.489 344 G N -0.790 107.982 108.800 -0.046 0.000 2.205 344 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.180 344 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.180 344 G C -0.255 174.583 174.900 -0.103 0.000 1.004 344 G CA -0.740 44.329 45.100 -0.051 0.000 0.670 344 G HN 0.448 nan 8.290 nan 0.000 0.496 345 Y N 2.309 122.628 120.300 0.031 0.000 2.570 345 Y HA 0.349 4.894 4.550 -0.007 0.000 0.336 345 Y C 1.754 177.666 175.900 0.020 0.000 1.284 345 Y CA -0.260 57.857 58.100 0.029 0.000 1.761 345 Y CB 0.583 38.999 38.460 -0.073 0.000 1.724 345 Y HN -0.037 nan 8.280 nan 0.000 0.455 346 K N 1.155 121.662 120.400 0.178 0.000 2.365 346 K HA -0.015 4.301 4.320 -0.007 0.000 0.197 346 K C -0.245 176.541 176.600 0.309 0.000 1.042 346 K CA 0.397 56.793 56.287 0.182 0.000 0.987 346 K CB 0.203 32.741 32.500 0.063 0.000 0.779 346 K HN 0.381 nan 8.250 nan 0.000 0.484 347 F N 2.370 122.414 119.950 0.156 0.000 2.434 347 F HA 0.284 4.808 4.527 -0.005 0.000 0.355 347 F C -0.916 175.028 175.800 0.240 0.000 1.115 347 F CA -0.901 57.202 58.000 0.172 0.000 1.010 347 F CB 0.879 39.947 39.000 0.113 0.000 1.234 347 F HN -0.186 nan 8.300 nan 0.000 0.439 348 Q N 6.572 126.278 119.800 -0.157 0.000 2.342 348 Q HA 0.708 5.044 4.340 -0.007 0.000 0.267 348 Q C -1.511 174.333 176.000 -0.260 0.000 1.038 348 Q CA -0.900 54.781 55.803 -0.203 0.000 0.832 348 Q CB 2.986 31.701 28.738 -0.039 0.000 1.323 348 Q HN 0.650 nan 8.270 nan 0.000 0.448 349 F N -1.383 118.248 119.950 -0.531 0.000 2.703 349 F HA 0.570 5.093 4.527 -0.006 0.000 0.308 349 F C -1.619 173.963 175.800 -0.363 0.000 1.126 349 F CA -1.236 56.474 58.000 -0.483 0.000 0.959 349 F CB 0.895 39.430 39.000 -0.776 0.000 1.297 349 F HN 0.308 nan 8.300 nan 0.000 0.441 350 I N 2.668 123.184 120.570 -0.090 0.000 2.307 350 I HA 0.188 4.354 4.170 -0.007 0.000 0.289 350 I C 1.191 177.335 176.117 0.045 0.000 1.021 350 I CA -0.317 60.919 61.300 -0.105 0.000 1.224 350 I CB 1.900 39.860 38.000 -0.068 0.000 1.376 350 I HN 0.968 nan 8.210 nan 0.000 0.470 351 T N 4.134 118.710 114.554 0.036 0.000 2.788 351 T HA -0.075 4.271 4.350 -0.007 0.000 0.268 351 T C 1.161 175.987 174.700 0.210 0.000 1.044 351 T CA 1.063 63.317 62.100 0.258 0.000 1.139 351 T CB -0.080 68.955 68.868 0.278 0.000 0.867 351 T HN 0.522 nan 8.240 nan 0.000 0.454 352 L N 0.570 121.812 121.223 0.031 0.000 2.741 352 L HA 0.524 4.860 4.340 -0.007 0.000 0.237 352 L C 2.685 179.586 176.870 0.053 0.000 1.178 352 L CA 0.058 54.879 54.840 -0.032 0.000 0.973 352 L CB -0.531 41.395 42.059 -0.221 0.000 1.255 352 L HN 0.303 nan 8.230 nan 0.000 0.498 353 A N 1.075 123.936 122.820 0.069 0.000 1.883 353 A HA -0.116 4.200 4.320 -0.007 0.000 0.217 353 A C 2.370 179.999 177.584 0.075 0.000 1.186 353 A CA 1.929 54.009 52.037 0.072 0.000 0.624 353 A CB -0.868 18.169 19.000 0.061 0.000 0.822 353 A HN 0.442 nan 8.150 nan 0.000 0.444 354 G N -0.305 108.533 108.800 0.063 0.000 2.440 354 G HA2 -0.235 3.720 3.960 -0.007 0.000 0.218 354 G HA3 -0.235 3.720 3.960 -0.007 0.000 0.218 354 G C 1.598 176.498 174.900 -0.000 0.000 1.154 354 G CA 1.150 46.277 45.100 0.045 0.000 0.767 354 G HN 0.525 nan 8.290 nan 0.000 0.552 355 I N -0.892 119.618 120.570 -0.100 0.000 2.353 355 I HA -0.067 4.099 4.170 -0.007 0.000 0.248 355 I C 2.570 178.500 176.117 -0.312 0.000 1.119 355 I CA 0.842 61.948 61.300 -0.323 0.000 1.417 355 I CB -0.031 37.654 38.000 -0.525 0.000 1.078 355 I HN 0.158 nan 8.210 nan 0.000 0.421 356 H N -0.545 118.451 119.070 -0.122 0.000 2.353 356 H HA -0.149 4.402 4.556 -0.007 0.000 0.300 356 H C 2.517 177.918 175.328 0.121 0.000 1.090 356 H CA 1.688 57.726 56.048 -0.017 0.000 1.327 356 H CB -0.302 29.421 29.762 -0.065 0.000 1.383 356 H HN 0.356 nan 8.280 nan 0.000 0.508 357 S N 0.341 116.164 115.700 0.204 0.000 2.359 357 S HA -0.187 4.279 4.470 -0.007 0.000 0.224 357 S C 2.246 176.985 174.600 0.233 0.000 1.035 357 S CA 1.591 59.916 58.200 0.209 0.000 1.018 357 S CB -0.228 63.052 63.200 0.133 0.000 0.876 357 S HN 0.370 nan 8.310 nan 0.000 0.448 358 M N -0.674 119.049 119.600 0.205 0.000 2.064 358 M HA -0.077 4.399 4.480 -0.007 0.000 0.260 358 M C 1.779 178.320 176.300 0.402 0.000 1.073 358 M CA 1.887 57.347 55.300 0.266 0.000 1.124 358 M CB -0.405 32.367 32.600 0.287 0.000 1.326 358 M HN 0.492 nan 8.290 nan 0.000 0.410 359 W N 0.193 121.555 121.300 0.103 0.000 2.363 359 W HA -0.180 4.476 4.660 -0.007 0.000 0.296 359 W C 2.265 178.890 176.519 0.176 0.000 1.212 359 W CA 0.944 58.358 57.345 0.115 0.000 1.260 359 W CB -1.515 28.000 29.460 0.091 0.000 1.131 359 W HN 0.356 nan 8.180 nan 0.000 0.530 360 F N 2.198 122.347 119.950 0.331 0.000 2.051 360 F HA -0.247 4.275 4.527 -0.007 0.000 0.296 360 F C 2.062 178.008 175.800 0.244 0.000 1.122 360 F CA 2.064 60.218 58.000 0.256 0.000 1.201 360 F CB -0.980 38.134 39.000 0.190 0.000 0.978 360 F HN -0.237 nan 8.300 nan 0.000 0.472 361 N N 0.354 118.975 118.700 -0.133 0.000 2.205 361 N HA -0.216 4.520 4.740 -0.007 0.000 0.186 361 N C 1.844 177.246 175.510 -0.179 0.000 1.015 361 N CA 1.655 54.541 53.050 -0.274 0.000 0.862 361 N CB -0.491 37.982 38.487 -0.024 0.000 0.986 361 N HN 0.380 nan 8.380 nan 0.000 0.429 362 M N 0.081 119.660 119.600 -0.035 0.000 2.132 362 M HA -0.043 4.433 4.480 -0.007 0.000 0.263 362 M C 1.824 178.078 176.300 -0.077 0.000 1.065 362 M CA 1.130 56.405 55.300 -0.041 0.000 1.122 362 M CB -0.616 31.979 32.600 -0.008 0.000 1.365 362 M HN 0.083 nan 8.290 nan 0.000 0.411 363 F N 0.499 120.361 119.950 -0.147 0.000 2.102 363 F HA -0.201 4.321 4.527 -0.007 0.000 0.298 363 F C 1.925 177.612 175.800 -0.189 0.000 1.105 363 F CA 2.378 60.302 58.000 -0.127 0.000 1.239 363 F CB -0.732 38.244 39.000 -0.041 0.000 0.991 363 F HN 0.329 nan 8.300 nan 0.000 0.474 364 D N 0.477 120.733 120.400 -0.239 0.000 2.108 364 D HA -0.275 4.360 4.640 -0.007 0.000 0.190 364 D C 2.427 178.549 176.300 -0.297 0.000 0.995 364 D CA 2.130 55.943 54.000 -0.311 0.000 0.834 364 D CB -0.627 39.846 40.800 -0.545 0.000 0.967 364 D HN 0.392 nan 8.370 nan 0.000 0.446 365 L N -0.190 120.889 121.223 -0.241 0.000 1.990 365 L HA -0.260 4.076 4.340 -0.007 0.000 0.213 365 L C 2.313 179.089 176.870 -0.156 0.000 1.072 365 L CA 2.020 56.766 54.840 -0.157 0.000 0.755 365 L CB -0.559 41.426 42.059 -0.124 0.000 0.889 365 L HN 0.199 nan 8.230 nan 0.000 0.432 366 A N -0.256 122.434 122.820 -0.217 0.000 1.930 366 A HA -0.287 4.029 4.320 -0.007 0.000 0.217 366 A C 1.924 179.361 177.584 -0.246 0.000 1.175 366 A CA 1.914 53.847 52.037 -0.174 0.000 0.627 366 A CB -0.876 18.012 19.000 -0.187 0.000 0.815 366 A HN 0.655 nan 8.150 nan 0.000 0.443 367 N N 0.425 118.806 118.700 -0.532 0.000 2.036 367 N HA -0.145 4.591 4.740 -0.007 0.000 0.195 367 N C 1.740 177.072 175.510 -0.297 0.000 1.037 367 N CA 2.358 55.085 53.050 -0.538 0.000 0.855 367 N CB -0.391 37.618 38.487 -0.797 0.000 1.033 367 N HN 0.359 nan 8.380 nan 0.000 0.423 368 A N -0.799 121.839 122.820 -0.303 0.000 1.873 368 A HA -0.130 4.186 4.320 -0.007 0.000 0.215 368 A C 2.235 179.628 177.584 -0.319 0.000 1.186 368 A CA 1.398 53.175 52.037 -0.434 0.000 0.616 368 A CB -1.368 17.236 19.000 -0.660 0.000 0.823 368 A HN 0.557 nan 8.150 nan 0.000 0.442 369 Y N 0.837 120.997 120.300 -0.232 0.000 2.114 369 Y HA -0.212 4.334 4.550 -0.007 0.000 0.282 369 Y C 2.652 178.519 175.900 -0.055 0.000 1.165 369 Y CA 1.467 59.535 58.100 -0.053 0.000 1.148 369 Y CB -0.565 37.879 38.460 -0.025 0.000 0.972 369 Y HN 0.311 nan 8.280 nan 0.000 0.504 370 A N -0.123 122.678 122.820 -0.032 0.000 2.024 370 A HA -0.257 4.058 4.320 -0.007 0.000 0.220 370 A C 2.063 179.572 177.584 -0.125 0.000 1.164 370 A CA 1.951 53.930 52.037 -0.098 0.000 0.643 370 A CB -0.629 18.336 19.000 -0.059 0.000 0.806 370 A HN 0.716 nan 8.150 nan 0.000 0.451 371 Q N -1.455 118.276 119.800 -0.114 0.000 2.137 371 Q HA 0.327 4.663 4.340 -0.007 0.000 0.198 371 Q C 0.979 176.943 176.000 -0.061 0.000 0.960 371 Q CA 0.581 56.336 55.803 -0.080 0.000 0.847 371 Q CB 0.024 28.717 28.738 -0.074 0.000 0.915 371 Q HN 0.742 nan 8.270 nan 0.000 0.448 372 G N -0.359 108.406 108.800 -0.057 0.000 2.368 372 G HA2 -0.013 3.943 3.960 -0.007 0.000 0.302 372 G HA3 -0.013 3.943 3.960 -0.007 0.000 0.302 372 G C -1.288 173.656 174.900 0.074 0.000 1.329 372 G CA -0.596 44.484 45.100 -0.032 0.000 0.935 372 G HN 0.130 nan 8.290 nan 0.000 0.590 373 E N -1.262 118.949 120.200 0.019 0.000 2.476 373 E HA -0.259 4.087 4.350 -0.007 0.000 0.251 373 E C 1.714 178.336 176.600 0.036 0.000 1.130 373 E CA 1.149 57.547 56.400 -0.004 0.000 0.736 373 E CB -1.347 28.324 29.700 -0.048 0.000 1.298 373 E HN 1.512 nan 8.360 nan 0.000 0.400 374 G N 0.963 109.774 108.800 0.018 0.000 2.599 374 G HA2 -0.342 3.614 3.960 -0.007 0.000 0.219 374 G HA3 -0.342 3.614 3.960 -0.007 0.000 0.219 374 G C 1.287 176.353 174.900 0.276 0.000 1.193 374 G CA 1.317 46.453 45.100 0.061 0.000 0.778 374 G HN 0.191 nan 8.290 nan 0.000 0.589 375 M N 0.577 120.269 119.600 0.154 0.000 2.319 375 M HA 0.084 4.560 4.480 -0.007 0.000 0.265 375 M C 2.238 178.617 176.300 0.132 0.000 1.068 375 M CA 1.003 56.404 55.300 0.168 0.000 1.118 375 M CB -0.835 31.825 32.600 0.099 0.000 1.395 375 M HN 0.396 nan 8.290 nan 0.000 0.435 376 K N 0.060 120.460 120.400 0.001 0.000 2.057 376 K HA -0.189 4.127 4.320 -0.007 0.000 0.207 376 K C 1.716 178.251 176.600 -0.107 0.000 1.049 376 K CA 1.635 57.857 56.287 -0.107 0.000 0.931 376 K CB -0.134 32.205 32.500 -0.268 0.000 0.714 376 K HN 0.375 nan 8.250 nan 0.000 0.440 377 H N -1.608 117.536 119.070 0.124 0.000 2.389 377 H HA -0.132 4.419 4.556 -0.007 0.000 0.299 377 H C 1.795 177.184 175.328 0.102 0.000 1.081 377 H CA 1.793 57.904 56.048 0.105 0.000 1.345 377 H CB -0.152 29.682 29.762 0.120 0.000 1.393 377 H HN 0.281 nan 8.280 nan 0.000 0.520 378 Y N 0.716 121.113 120.300 0.162 0.000 2.242 378 Y HA -0.200 4.346 4.550 -0.007 0.000 0.291 378 Y C 2.208 178.138 175.900 0.050 0.000 1.137 378 Y CA 0.928 59.072 58.100 0.075 0.000 1.181 378 Y CB -0.230 38.259 38.460 0.049 0.000 0.989 378 Y HN -0.027 nan 8.280 nan 0.000 0.527 379 V N 0.360 120.362 119.914 0.147 0.000 2.453 379 V HA -0.240 3.876 4.120 -0.007 0.000 0.247 379 V C 1.909 178.003 176.094 0.001 0.000 1.048 379 V CA 2.282 64.632 62.300 0.084 0.000 1.049 379 V CB -0.410 31.493 31.823 0.134 0.000 0.672 379 V HN 0.426 nan 8.190 nan 0.000 0.457 380 E N -0.284 119.918 120.200 0.005 0.000 2.122 380 E HA -0.094 4.252 4.350 -0.007 0.000 0.190 380 E C 2.151 178.734 176.600 -0.027 0.000 0.977 380 E CA 0.616 57.020 56.400 0.006 0.000 0.820 380 E CB -0.009 29.710 29.700 0.032 0.000 0.770 380 E HN 0.533 nan 8.360 nan 0.000 0.462 381 K N 0.140 120.504 120.400 -0.061 0.000 2.243 381 K HA 0.021 4.336 4.320 -0.007 0.000 0.201 381 K C 1.638 178.124 176.600 -0.190 0.000 1.051 381 K CA 0.606 56.837 56.287 -0.093 0.000 0.970 381 K CB 0.699 33.156 32.500 -0.071 0.000 0.755 381 K HN -0.041 nan 8.250 nan 0.000 0.465 382 V N -0.207 119.497 119.914 -0.349 0.000 3.161 382 V HA -0.046 4.070 4.120 -0.007 0.000 0.221 382 V C 1.936 177.815 176.094 -0.359 0.000 1.296 382 V CA 0.184 62.229 62.300 -0.425 0.000 1.306 382 V CB -0.135 31.237 31.823 -0.752 0.000 1.171 382 V HN 0.089 nan 8.190 nan 0.000 0.513 383 Q N 0.353 119.917 119.800 -0.394 0.000 1.985 383 Q HA -0.335 4.001 4.340 -0.007 0.000 0.207 383 Q C 2.281 178.164 176.000 -0.194 0.000 0.996 383 Q CA 2.694 58.343 55.803 -0.257 0.000 0.851 383 Q CB -0.192 28.547 28.738 0.002 0.000 0.921 383 Q HN 0.634 nan 8.270 nan 0.000 0.418 384 Q N -0.113 119.707 119.800 0.034 0.000 2.029 384 Q HA -0.189 4.147 4.340 -0.007 0.000 0.209 384 Q C -0.883 175.172 176.000 0.092 0.000 0.999 384 Q CA 2.374 58.281 55.803 0.173 0.000 0.857 384 Q CB -0.671 28.135 28.738 0.113 0.000 0.926 384 Q HN 0.246 nan 8.270 nan 0.000 0.415 385 P HA -0.172 nan 4.420 nan 0.000 0.216 385 P C 0.429 177.680 177.300 -0.081 0.000 1.153 385 P CA 1.599 64.673 63.100 -0.042 0.000 0.858 385 P CB -0.101 31.550 31.700 -0.081 0.000 0.789 386 E N -1.297 118.807 120.200 -0.161 0.000 2.085 386 E HA -0.182 4.164 4.350 -0.007 0.000 0.194 386 E C 1.915 178.510 176.600 -0.008 0.000 0.994 386 E CA 1.057 57.377 56.400 -0.134 0.000 0.801 386 E CB -0.628 28.999 29.700 -0.122 0.000 0.743 386 E HN 0.304 nan 8.360 nan 0.000 0.453 387 F N 0.880 120.885 119.950 0.091 0.000 2.126 387 F HA -0.225 4.297 4.527 -0.007 0.000 0.299 387 F C 2.550 178.392 175.800 0.070 0.000 1.096 387 F CA 0.670 58.720 58.000 0.082 0.000 1.255 387 F CB -0.222 38.809 39.000 0.052 0.000 0.997 387 F HN 0.054 nan 8.300 nan 0.000 0.479 388 A N 0.016 122.965 122.820 0.216 0.000 2.015 388 A HA -0.056 4.260 4.320 -0.007 0.000 0.219 388 A C 2.301 179.949 177.584 0.105 0.000 1.163 388 A CA 1.429 53.544 52.037 0.130 0.000 0.646 388 A CB -1.056 17.992 19.000 0.080 0.000 0.806 388 A HN 0.327 nan 8.150 nan 0.000 0.448 389 A N -0.029 122.845 122.820 0.089 0.000 1.969 389 A HA 0.197 4.513 4.320 -0.007 0.000 0.218 389 A C 2.451 180.160 177.584 0.208 0.000 1.169 389 A CA 1.753 53.840 52.037 0.083 0.000 0.635 389 A CB -0.942 17.992 19.000 -0.108 0.000 0.810 389 A HN 1.083 nan 8.150 nan 0.000 0.445 390 A N 0.590 123.563 122.820 0.255 0.000 1.958 390 A HA -0.261 4.055 4.320 -0.007 0.000 0.221 390 A C 2.013 179.689 177.584 0.154 0.000 1.178 390 A CA 2.002 54.173 52.037 0.224 0.000 0.642 390 A CB -0.541 18.587 19.000 0.213 0.000 0.816 390 A HN 0.606 nan 8.150 nan 0.000 0.453 391 K N -0.683 119.793 120.400 0.126 0.000 2.362 391 K HA -0.086 4.230 4.320 -0.007 0.000 0.200 391 K C 0.255 176.903 176.600 0.081 0.000 1.046 391 K CA 1.123 57.464 56.287 0.089 0.000 0.952 391 K CB -0.094 32.449 32.500 0.073 0.000 0.753 391 K HN 0.403 nan 8.250 nan 0.000 0.466 392 D N -0.488 119.971 120.400 0.097 0.000 2.363 392 D HA 0.075 4.711 4.640 -0.007 0.000 0.214 392 D C 0.960 177.317 176.300 0.096 0.000 1.093 392 D CA 0.432 54.482 54.000 0.082 0.000 0.837 392 D CB 1.139 41.980 40.800 0.070 0.000 0.948 392 D HN 0.389 nan 8.370 nan 0.000 0.507 393 G N 0.847 109.717 108.800 0.117 0.000 2.184 393 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.206 393 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.206 393 G C -0.030 174.965 174.900 0.159 0.000 0.995 393 G CA -0.468 44.696 45.100 0.107 0.000 0.651 393 G HN 0.328 nan 8.290 nan 0.000 0.511 394 Y N 2.704 123.044 120.300 0.066 0.000 2.402 394 Y HA 0.452 4.998 4.550 -0.007 0.000 0.333 394 Y C 1.626 177.587 175.900 0.102 0.000 1.076 394 Y CA 0.993 59.144 58.100 0.085 0.000 1.299 394 Y CB 1.299 39.806 38.460 0.078 0.000 1.197 394 Y HN 0.260 nan 8.280 nan 0.000 0.517 395 T N 2.288 116.654 114.554 -0.314 0.000 3.040 395 T HA -0.007 4.339 4.350 -0.007 0.000 0.266 395 T C 1.168 175.702 174.700 -0.276 0.000 1.005 395 T CA -0.083 61.892 62.100 -0.208 0.000 0.906 395 T CB -0.481 68.355 68.868 -0.053 0.000 1.082 395 T HN 0.533 nan 8.240 nan 0.000 0.531 396 F N 3.528 122.979 119.950 -0.832 0.000 2.583 396 F HA 0.077 4.599 4.527 -0.007 0.000 0.297 396 F C 2.068 177.733 175.800 -0.225 0.000 1.131 396 F CA -0.078 57.643 58.000 -0.464 0.000 1.467 396 F CB -0.384 38.374 39.000 -0.404 0.000 1.097 396 F HN 0.173 nan 8.300 nan 0.000 0.586 397 V N -2.428 117.341 119.914 -0.242 0.000 2.568 397 V HA -0.159 3.957 4.120 -0.007 0.000 0.253 397 V C 1.169 177.113 176.094 -0.250 0.000 1.072 397 V CA 1.747 63.948 62.300 -0.165 0.000 1.084 397 V CB -1.272 30.543 31.823 -0.014 0.000 0.676 397 V HN 0.222 nan 8.190 nan 0.000 0.469 398 S N 0.917 116.473 115.700 -0.241 0.000 3.315 398 S HA 0.316 4.782 4.470 -0.007 0.000 0.195 398 S C 0.903 175.318 174.600 -0.307 0.000 1.394 398 S CA 0.203 58.239 58.200 -0.273 0.000 0.983 398 S CB -0.038 63.087 63.200 -0.126 0.000 1.370 398 S HN 0.965 nan 8.310 nan 0.000 0.491 399 H N 0.806 119.639 119.070 -0.394 0.000 2.456 399 H HA 0.010 4.562 4.556 -0.007 0.000 0.296 399 H C 1.705 176.980 175.328 -0.087 0.000 1.079 399 H CA 1.126 56.889 56.048 -0.475 0.000 1.322 399 H CB -0.102 29.118 29.762 -0.904 0.000 1.388 399 H HN 0.309 nan 8.280 nan 0.000 0.538 400 Q N 0.410 120.250 119.800 0.067 0.000 2.119 400 Q HA -0.107 4.229 4.340 -0.007 0.000 0.201 400 Q C 1.989 178.058 176.000 0.115 0.000 0.972 400 Q CA 1.363 57.266 55.803 0.165 0.000 0.847 400 Q CB 0.010 28.798 28.738 0.083 0.000 0.903 400 Q HN 0.616 nan 8.270 nan 0.000 0.433 401 Q N 0.404 120.237 119.800 0.055 0.000 2.137 401 Q HA -0.113 4.223 4.340 -0.007 0.000 0.198 401 Q C 1.835 177.895 176.000 0.100 0.000 0.960 401 Q CA 1.139 56.984 55.803 0.071 0.000 0.847 401 Q CB -0.113 28.643 28.738 0.030 0.000 0.915 401 Q HN 0.332 nan 8.270 nan 0.000 0.448 402 E N -0.077 120.201 120.200 0.130 0.000 2.118 402 E HA -0.131 4.214 4.350 -0.007 0.000 0.195 402 E C 1.294 177.974 176.600 0.134 0.000 0.992 402 E CA 0.816 57.313 56.400 0.161 0.000 0.804 402 E CB -0.027 29.895 29.700 0.371 0.000 0.741 402 E HN 0.149 nan 8.360 nan 0.000 0.458 403 V N -0.753 119.271 119.914 0.183 0.000 3.623 403 V HA 0.193 4.309 4.120 -0.007 0.000 0.271 403 V C 1.055 177.245 176.094 0.160 0.000 1.248 403 V CA 0.971 63.361 62.300 0.150 0.000 1.156 403 V CB 0.006 31.938 31.823 0.183 0.000 0.870 403 V HN 0.583 nan 8.190 nan 0.000 0.453 404 G N -0.578 108.323 108.800 0.168 0.000 2.131 404 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.223 404 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.223 404 G C 0.653 175.756 174.900 0.339 0.000 0.990 404 G CA 0.583 45.830 45.100 0.245 0.000 0.671 404 G HN 0.417 nan 8.290 nan 0.000 0.521 405 T N 0.154 114.850 114.554 0.237 0.000 2.833 405 T HA 0.027 4.373 4.350 -0.007 0.000 0.269 405 T C 2.485 177.303 174.700 0.195 0.000 1.054 405 T CA 2.180 64.407 62.100 0.211 0.000 1.135 405 T CB -0.266 68.685 68.868 0.137 0.000 0.869 405 T HN 0.928 nan 8.240 nan 0.000 0.466 406 G N -0.405 108.493 108.800 0.163 0.000 2.430 406 G HA2 -0.143 3.812 3.960 -0.007 0.000 0.216 406 G HA3 -0.143 3.812 3.960 -0.007 0.000 0.216 406 G C 1.320 176.293 174.900 0.120 0.000 1.146 406 G CA 0.304 45.476 45.100 0.119 0.000 0.793 406 G HN 0.551 nan 8.290 nan 0.000 0.537 407 Y N 0.591 120.911 120.300 0.033 0.000 2.184 407 Y HA 0.081 4.626 4.550 -0.008 0.000 0.290 407 Y C 2.215 178.041 175.900 -0.123 0.000 1.129 407 Y CA 1.230 59.285 58.100 -0.075 0.000 1.144 407 Y CB -0.221 38.141 38.460 -0.162 0.000 0.995 407 Y HN 0.143 nan 8.280 nan 0.000 0.513 408 F N 0.513 120.496 119.950 0.056 0.000 2.365 408 F HA -0.145 4.379 4.527 -0.006 0.000 0.300 408 F C 1.986 177.743 175.800 -0.071 0.000 1.090 408 F CA 1.264 59.242 58.000 -0.038 0.000 1.408 408 F CB -0.253 38.794 39.000 0.079 0.000 1.060 408 F HN 0.098 nan 8.300 nan 0.000 0.534 409 D N 0.325 120.785 120.400 0.099 0.000 2.117 409 D HA -0.125 4.511 4.640 -0.007 0.000 0.198 409 D C 2.089 178.376 176.300 -0.021 0.000 0.982 409 D CA 1.127 55.156 54.000 0.049 0.000 0.828 409 D CB -0.155 40.674 40.800 0.048 0.000 0.967 409 D HN 0.203 nan 8.370 nan 0.000 0.464 410 K N 0.162 120.507 120.400 -0.091 0.000 2.097 410 K HA -0.061 4.254 4.320 -0.007 0.000 0.206 410 K C 2.129 178.632 176.600 -0.162 0.000 1.049 410 K CA 0.530 56.738 56.287 -0.131 0.000 0.933 410 K CB -0.013 32.380 32.500 -0.178 0.000 0.717 410 K HN 0.003 nan 8.250 nan 0.000 0.442 411 V N 1.269 121.034 119.914 -0.248 0.000 2.295 411 V HA -0.260 3.856 4.120 -0.007 0.000 0.246 411 V C 2.161 178.225 176.094 -0.050 0.000 1.049 411 V CA 2.129 64.321 62.300 -0.180 0.000 1.024 411 V CB -0.669 31.044 31.823 -0.184 0.000 0.648 411 V HN 0.396 nan 8.190 nan 0.000 0.447 412 T N -0.400 114.151 114.554 -0.004 0.000 2.652 412 T HA -0.234 4.112 4.350 -0.007 0.000 0.267 412 T C 1.967 176.667 174.700 0.001 0.000 1.039 412 T CA 2.256 64.367 62.100 0.019 0.000 1.153 412 T CB -0.512 68.377 68.868 0.036 0.000 0.863 412 T HN 0.539 nan 8.240 nan 0.000 0.428 413 T N 2.011 116.559 114.554 -0.010 0.000 2.699 413 T HA -0.038 4.307 4.350 -0.007 0.000 0.268 413 T C 1.961 176.653 174.700 -0.014 0.000 1.036 413 T CA 1.086 63.179 62.100 -0.011 0.000 1.147 413 T CB -0.458 68.400 68.868 -0.016 0.000 0.862 413 T HN 0.332 nan 8.240 nan 0.000 0.446 414 I N 0.191 120.746 120.570 -0.025 0.000 2.315 414 I HA -0.080 4.086 4.170 -0.007 0.000 0.248 414 I C 2.123 178.234 176.117 -0.009 0.000 1.117 414 I CA 1.100 62.388 61.300 -0.020 0.000 1.404 414 I CB -0.298 37.683 38.000 -0.032 0.000 1.071 414 I HN 0.235 nan 8.210 nan 0.000 0.419 415 I N 0.097 120.663 120.570 -0.006 0.000 2.286 415 I HA -0.251 3.914 4.170 -0.007 0.000 0.245 415 I C 2.021 178.141 176.117 0.005 0.000 1.104 415 I CA 1.301 62.603 61.300 0.004 0.000 1.397 415 I CB -0.286 37.721 38.000 0.011 0.000 1.072 415 I HN 0.244 nan 8.210 nan 0.000 0.417 416 Q N 0.752 120.555 119.800 0.004 0.000 2.415 416 Q HA 0.231 4.566 4.340 -0.007 0.000 0.206 416 Q C 0.492 176.493 176.000 0.003 0.000 0.946 416 Q CA 0.246 56.051 55.803 0.005 0.000 0.951 416 Q CB 0.501 29.242 28.738 0.006 0.000 1.026 416 Q HN 0.603 nan 8.270 nan 0.000 0.510 417 G N 0.000 108.800 108.800 0.001 0.000 5.446 417 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 417 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 417 G CA 0.000 45.100 45.100 0.000 0.000 0.502 417 G HN 0.000 nan 8.290 nan 0.000 0.925