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 1c7q_1_A DATA FIRST_RESID 2 DATA SEQUENCE AISFDYSNAL PFMQENELDY LSEFVKAAHH MLHERKGPGS DFLGWVDWPI DATA SEQUENCE RYDKNEFSRI KQAAERIRNH SDALVVIGIG GSYLGARAAI EALSHTFHNQ DATA SEQUENCE MNDTTQIYFA GQNISSTYIS HLLDVLEGKD LSINVISKSG TTTEPAIAFR DATA SEQUENCE IFRDYMEKKY GKEEARKRIY VTTDRTKGAL KKLADQEGYE TFVIPDNIGG DATA SEQUENCE RYSVLTAVGL LPIAVAGLNI DRMMEGAASA YHKYNNPDLL TNESYQYAAV DATA SEQUENCE RNILYRKGKA IELLVNYEPS LHYVSEWWKQ LFGESEGKDQ KGLFPASVDF DATA SEQUENCE TTDLHSMGQY VQEGRRNLIE TVLHVKKPQI ELTIQEDPEN IDGLNFLAGK DATA SEQUENCE TLDEVNKKAF QGTLLAHVDG GVPNLIVELD EMNEYTFGEM VYFFEKACGI DATA SEQUENCE SGHLLGVNPF DQPGVEAYKK NMFALLGKPG FEDEKAALMK RL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.077 52.037 0.066 0.000 0.836 2 A CB 0.000 19.020 19.000 0.033 0.000 0.831 3 I N 1.857 122.425 120.570 -0.005 0.000 2.533 3 I HA 0.747 4.918 4.170 0.001 0.000 0.290 3 I C -0.218 175.871 176.117 -0.047 0.000 1.056 3 I CA 0.112 61.350 61.300 -0.103 0.000 1.057 3 I CB 2.087 39.953 38.000 -0.223 0.000 1.240 3 I HN 1.051 nan 8.210 nan 0.000 0.423 4 S N 5.992 121.652 115.700 -0.066 0.000 2.570 4 S HA 0.659 5.130 4.470 0.001 0.000 0.286 4 S C -1.055 173.581 174.600 0.060 0.000 1.099 4 S CA -0.647 57.573 58.200 0.033 0.000 0.913 4 S CB 1.803 65.027 63.200 0.040 0.000 1.085 4 S HN 0.522 nan 8.310 nan 0.000 0.480 5 F N 1.927 121.888 119.950 0.018 0.000 2.469 5 F HA 0.667 5.195 4.527 0.002 0.000 0.332 5 F C -0.885 174.975 175.800 0.100 0.000 1.103 5 F CA -0.776 57.273 58.000 0.082 0.000 0.979 5 F CB 1.687 40.848 39.000 0.268 0.000 1.137 5 F HN 0.752 nan 8.300 nan 0.000 0.463 6 D N 4.776 124.739 120.400 -0.728 0.000 2.505 6 D HA 0.163 4.804 4.640 0.001 0.000 0.250 6 D C -0.566 175.301 176.300 -0.722 0.000 1.164 6 D CA -0.303 53.355 54.000 -0.571 0.000 0.870 6 D CB 0.638 41.273 40.800 -0.275 0.000 1.160 6 D HN 0.514 nan 8.370 nan 0.000 0.549 7 Y N 1.761 121.759 120.300 -0.503 0.000 2.555 7 Y HA 0.219 4.771 4.550 0.002 0.000 0.259 7 Y C 1.631 177.498 175.900 -0.054 0.000 1.179 7 Y CA -0.035 57.922 58.100 -0.239 0.000 1.230 7 Y CB -0.391 38.064 38.460 -0.008 0.000 1.146 7 Y HN 0.200 nan 8.280 nan 0.000 0.526 8 S N 0.106 115.675 115.700 -0.220 0.000 2.442 8 S HA -0.199 4.272 4.470 0.001 0.000 0.236 8 S C 0.863 175.474 174.600 0.018 0.000 1.007 8 S CA 1.386 59.517 58.200 -0.116 0.000 0.965 8 S CB -0.765 62.333 63.200 -0.171 0.000 0.773 8 S HN 0.643 nan 8.310 nan 0.000 0.504 9 N N 1.387 120.117 118.700 0.050 0.000 2.383 9 N HA 0.445 5.186 4.740 0.001 0.000 0.192 9 N C 1.086 176.756 175.510 0.267 0.000 1.141 9 N CA 0.535 53.655 53.050 0.116 0.000 0.851 9 N CB 0.197 38.739 38.487 0.092 0.000 0.976 9 N HN 0.576 nan 8.380 nan 0.000 0.465 10 A N -0.189 122.809 122.820 0.296 0.000 2.252 10 A HA 0.174 4.495 4.320 0.001 0.000 0.213 10 A C 1.506 179.316 177.584 0.376 0.000 1.188 10 A CA 0.065 52.362 52.037 0.435 0.000 0.863 10 A CB 0.096 19.304 19.000 0.347 0.000 0.893 10 A HN 0.094 nan 8.150 nan 0.000 0.495 11 L N 0.141 121.498 121.223 0.223 0.000 2.265 11 L HA -0.001 4.340 4.340 0.001 0.000 0.215 11 L C -0.950 175.902 176.870 -0.031 0.000 1.117 11 L CA 1.415 56.328 54.840 0.122 0.000 0.782 11 L CB -1.492 40.624 42.059 0.096 0.000 0.914 11 L HN 0.160 nan 8.230 nan 0.000 0.441 12 P HA -0.128 nan 4.420 nan 0.000 0.226 12 P C 0.739 177.612 177.300 -0.712 0.000 1.146 12 P CA 1.412 64.165 63.100 -0.578 0.000 0.773 12 P CB -0.024 31.117 31.700 -0.932 0.000 0.772 13 F N -2.546 117.437 119.950 0.054 0.000 2.831 13 F HA 0.358 4.886 4.527 0.002 0.000 0.334 13 F C 0.984 176.815 175.800 0.051 0.000 1.071 13 F CA -0.334 57.697 58.000 0.051 0.000 1.172 13 F CB 0.064 39.099 39.000 0.058 0.000 1.054 13 F HN -0.189 nan 8.300 nan 0.000 0.572 14 M N -0.553 119.156 119.600 0.182 0.000 2.470 14 M HA 0.582 5.063 4.480 0.001 0.000 0.285 14 M C -1.411 174.936 176.300 0.078 0.000 1.213 14 M CA -0.837 54.538 55.300 0.127 0.000 0.901 14 M CB 2.010 34.689 32.600 0.132 0.000 1.718 14 M HN -0.319 nan 8.290 nan 0.000 0.469 15 Q N 1.746 121.573 119.800 0.046 0.000 2.299 15 Q HA 0.247 4.588 4.340 0.001 0.000 0.246 15 Q C 0.456 176.454 176.000 -0.004 0.000 0.935 15 Q CA -0.205 55.609 55.803 0.018 0.000 0.887 15 Q CB 1.204 29.941 28.738 -0.001 0.000 1.223 15 Q HN 0.804 nan 8.270 nan 0.000 0.439 16 E N 1.714 121.921 120.200 0.013 0.000 2.160 16 E HA -0.198 4.153 4.350 0.001 0.000 0.195 16 E C 1.165 177.705 176.600 -0.101 0.000 0.991 16 E CA 1.050 57.460 56.400 0.017 0.000 0.810 16 E CB 0.123 29.858 29.700 0.058 0.000 0.742 16 E HN 0.598 nan 8.360 nan 0.000 0.466 17 N N 0.642 119.230 118.700 -0.187 0.000 2.205 17 N HA -0.152 4.589 4.740 0.001 0.000 0.186 17 N C 1.556 176.606 175.510 -0.767 0.000 1.015 17 N CA 0.920 53.697 53.050 -0.454 0.000 0.862 17 N CB 0.021 38.234 38.487 -0.457 0.000 0.986 17 N HN 0.248 nan 8.380 nan 0.000 0.429 18 E N 0.128 120.074 120.200 -0.424 0.000 2.160 18 E HA -0.210 4.141 4.350 0.001 0.000 0.195 18 E C 1.571 178.067 176.600 -0.174 0.000 0.991 18 E CA 0.673 56.928 56.400 -0.242 0.000 0.810 18 E CB -0.028 29.651 29.700 -0.034 0.000 0.742 18 E HN 0.300 nan 8.360 nan 0.000 0.466 19 L N 1.208 122.323 121.223 -0.179 0.000 2.044 19 L HA -0.120 4.221 4.340 0.001 0.000 0.205 19 L C 1.476 178.295 176.870 -0.085 0.000 1.075 19 L CA 1.786 56.561 54.840 -0.109 0.000 0.747 19 L CB -0.244 41.743 42.059 -0.119 0.000 0.903 19 L HN -0.067 nan 8.230 nan 0.000 0.435 20 D N -1.387 118.919 120.400 -0.156 0.000 2.149 20 D HA -0.286 4.355 4.640 0.001 0.000 0.194 20 D C 1.995 178.294 176.300 -0.001 0.000 1.001 20 D CA 1.845 55.782 54.000 -0.105 0.000 0.849 20 D CB -0.271 40.424 40.800 -0.176 0.000 0.939 20 D HN 0.468 nan 8.370 nan 0.000 0.449 21 Y N -0.237 120.038 120.300 -0.041 0.000 2.483 21 Y HA -0.064 4.487 4.550 0.001 0.000 0.291 21 Y C 1.874 177.680 175.900 -0.157 0.000 1.143 21 Y CA -0.113 57.932 58.100 -0.092 0.000 1.289 21 Y CB 0.049 38.472 38.460 -0.062 0.000 0.983 21 Y HN 0.046 nan 8.280 nan 0.000 0.556 22 L N -1.671 119.583 121.223 0.052 0.000 2.554 22 L HA -0.039 4.302 4.340 0.001 0.000 0.225 22 L C 2.145 179.031 176.870 0.026 0.000 1.104 22 L CA -0.002 54.854 54.840 0.026 0.000 0.866 22 L CB -0.236 41.876 42.059 0.089 0.000 1.047 22 L HN 0.085 nan 8.230 nan 0.000 0.468 23 S N 0.438 116.151 115.700 0.022 0.000 2.378 23 S HA -0.245 4.226 4.470 0.001 0.000 0.229 23 S C 1.834 176.473 174.600 0.065 0.000 1.052 23 S CA 1.651 59.882 58.200 0.051 0.000 1.084 23 S CB -0.172 63.053 63.200 0.042 0.000 0.950 23 S HN 0.425 nan 8.310 nan 0.000 0.440 24 E N 0.363 120.565 120.200 0.004 0.000 2.110 24 E HA -0.036 4.315 4.350 0.001 0.000 0.193 24 E C 1.811 178.563 176.600 0.254 0.000 0.988 24 E CA 0.989 57.429 56.400 0.067 0.000 0.804 24 E CB -0.322 29.353 29.700 -0.041 0.000 0.745 24 E HN 0.667 nan 8.360 nan 0.000 0.458 25 F N -0.185 119.798 119.950 0.055 0.000 2.234 25 F HA -0.114 4.414 4.527 0.002 0.000 0.296 25 F C 2.402 178.216 175.800 0.024 0.000 1.089 25 F CA 0.062 58.086 58.000 0.039 0.000 1.343 25 F CB 0.129 39.150 39.000 0.035 0.000 1.040 25 F HN -0.122 nan 8.300 nan 0.000 0.498 26 V N 0.459 120.503 119.914 0.217 0.000 2.453 26 V HA -0.278 3.842 4.120 0.001 0.000 0.247 26 V C 2.215 178.347 176.094 0.064 0.000 1.048 26 V CA 1.725 64.069 62.300 0.073 0.000 1.049 26 V CB -0.453 31.403 31.823 0.056 0.000 0.672 26 V HN 0.190 nan 8.190 nan 0.000 0.457 27 K N 0.660 121.133 120.400 0.121 0.000 2.103 27 K HA -0.180 4.141 4.320 0.001 0.000 0.207 27 K C 2.080 178.771 176.600 0.151 0.000 1.048 27 K CA 1.741 58.096 56.287 0.113 0.000 0.930 27 K CB -0.401 32.188 32.500 0.148 0.000 0.716 27 K HN 0.427 nan 8.250 nan 0.000 0.444 28 A N 0.590 123.527 122.820 0.194 0.000 1.873 28 A HA -0.014 4.307 4.320 0.001 0.000 0.215 28 A C 2.346 179.988 177.584 0.097 0.000 1.186 28 A CA 1.697 53.850 52.037 0.193 0.000 0.616 28 A CB -0.953 18.132 19.000 0.142 0.000 0.823 28 A HN 0.445 nan 8.150 nan 0.000 0.442 29 A N -1.281 121.562 122.820 0.039 0.000 2.015 29 A HA -0.192 4.129 4.320 0.001 0.000 0.219 29 A C 2.065 179.666 177.584 0.029 0.000 1.163 29 A CA 1.633 53.667 52.037 -0.003 0.000 0.646 29 A CB -0.924 18.096 19.000 0.035 0.000 0.806 29 A HN 0.762 nan 8.150 nan 0.000 0.448 30 H N -0.771 118.241 119.070 -0.097 0.000 2.352 30 H HA -0.180 4.377 4.556 0.002 0.000 0.299 30 H C 1.806 177.127 175.328 -0.012 0.000 1.097 30 H CA 2.054 58.075 56.048 -0.046 0.000 1.311 30 H CB -0.189 29.524 29.762 -0.081 0.000 1.377 30 H HN 0.604 nan 8.280 nan 0.000 0.504 31 H N -0.068 119.132 119.070 0.216 0.000 2.395 31 H HA -0.045 4.512 4.556 0.001 0.000 0.299 31 H C 2.645 178.001 175.328 0.047 0.000 1.070 31 H CA 0.926 57.061 56.048 0.145 0.000 1.356 31 H CB -0.058 29.794 29.762 0.149 0.000 1.401 31 H HN 0.395 nan 8.280 nan 0.000 0.524 32 M N -0.196 119.459 119.600 0.091 0.000 2.065 32 M HA -0.187 4.294 4.480 0.001 0.000 0.259 32 M C 2.203 178.513 176.300 0.015 0.000 1.069 32 M CA 1.383 56.687 55.300 0.006 0.000 1.110 32 M CB -0.290 32.211 32.600 -0.165 0.000 1.328 32 M HN 0.116 nan 8.290 nan 0.000 0.405 33 L N -0.813 120.414 121.223 0.007 0.000 2.042 33 L HA -0.215 4.126 4.340 0.001 0.000 0.210 33 L C 2.200 178.897 176.870 -0.287 0.000 1.076 33 L CA 2.070 56.840 54.840 -0.118 0.000 0.749 33 L CB -0.947 41.028 42.059 -0.140 0.000 0.893 33 L HN 0.299 nan 8.230 nan 0.000 0.432 34 H N -2.055 116.921 119.070 -0.156 0.000 2.486 34 H HA 0.041 4.598 4.556 0.002 0.000 0.287 34 H C 1.797 177.108 175.328 -0.029 0.000 1.010 34 H CA 0.665 56.638 56.048 -0.125 0.000 1.324 34 H CB 0.367 30.003 29.762 -0.209 0.000 1.446 34 H HN 0.263 nan 8.280 nan 0.000 0.537 35 E N 0.300 120.574 120.200 0.123 0.000 2.481 35 E HA 0.066 4.417 4.350 0.001 0.000 0.195 35 E C -0.148 176.465 176.600 0.022 0.000 1.047 35 E CA 0.011 56.462 56.400 0.084 0.000 0.867 35 E CB 0.372 30.133 29.700 0.100 0.000 0.858 35 E HN 0.146 nan 8.360 nan 0.000 0.513 36 R N 0.425 120.917 120.500 -0.015 0.000 3.201 36 R HA -0.165 4.176 4.340 0.001 0.000 0.254 36 R C -0.964 175.327 176.300 -0.016 0.000 0.978 36 R CA 0.597 56.669 56.100 -0.045 0.000 0.661 36 R CB -1.409 28.851 30.300 -0.066 0.000 1.170 36 R HN 0.040 nan 8.270 nan 0.000 0.430 37 K N -0.030 120.372 120.400 0.003 0.000 2.313 37 K HA 0.808 5.129 4.320 0.001 0.000 0.235 37 K C 0.582 177.190 176.600 0.013 0.000 1.035 37 K CA -0.645 55.645 56.287 0.005 0.000 0.868 37 K CB 1.703 34.205 32.500 0.003 0.000 1.232 37 K HN 0.291 nan 8.250 nan 0.000 0.459 38 G N 1.122 109.926 108.800 0.006 0.000 2.757 38 G HA2 -0.148 3.813 3.960 0.001 0.000 0.638 38 G HA3 -0.148 3.813 3.960 0.001 0.000 0.638 38 G C -2.803 172.166 174.900 0.115 0.000 1.344 38 G CA -1.101 44.003 45.100 0.007 0.000 0.855 38 G HN 0.428 nan 8.290 nan 0.000 0.537 39 P HA 0.400 nan 4.420 nan 0.000 0.271 39 P C 0.963 178.479 177.300 0.359 0.000 1.216 39 P CA 1.641 64.867 63.100 0.209 0.000 0.771 39 P CB 0.718 32.511 31.700 0.155 0.000 0.864 40 G N 2.713 111.705 108.800 0.320 0.000 2.160 40 G HA2 -0.299 3.661 3.960 0.001 0.000 0.251 40 G HA3 -0.299 3.661 3.960 0.001 0.000 0.251 40 G C 0.844 175.945 174.900 0.334 0.000 1.008 40 G CA 0.464 45.848 45.100 0.474 0.000 0.724 40 G HN 0.665 nan 8.290 nan 0.000 0.514 41 S N -0.716 115.080 115.700 0.160 0.000 2.607 41 S HA 0.040 4.511 4.470 0.001 0.000 0.224 41 S C 1.456 175.978 174.600 -0.130 0.000 0.969 41 S CA 1.077 59.278 58.200 0.002 0.000 0.927 41 S CB 0.056 63.262 63.200 0.009 0.000 0.772 41 S HN 0.488 nan 8.310 nan 0.000 0.533 42 D N 0.832 121.127 120.400 -0.176 0.000 2.219 42 D HA -0.032 4.609 4.640 0.001 0.000 0.205 42 D C -0.238 175.584 176.300 -0.796 0.000 0.970 42 D CA 0.998 54.710 54.000 -0.481 0.000 0.851 42 D CB -0.092 40.333 40.800 -0.626 0.000 0.943 42 D HN 0.522 nan 8.370 nan 0.000 0.488 43 F N 0.637 120.527 119.950 -0.101 0.000 2.848 43 F HA 0.181 4.709 4.527 0.001 0.000 0.321 43 F C 0.754 176.401 175.800 -0.255 0.000 1.281 43 F CA -0.290 57.630 58.000 -0.133 0.000 1.209 43 F CB 0.629 39.589 39.000 -0.066 0.000 1.152 43 F HN -0.220 nan 8.300 nan 0.000 0.521 44 L N 0.240 121.294 121.223 -0.281 0.000 2.910 44 L HA 0.391 4.732 4.340 0.001 0.000 0.252 44 L C 2.045 178.627 176.870 -0.480 0.000 1.195 44 L CA 0.223 54.765 54.840 -0.498 0.000 1.003 44 L CB -0.433 41.354 42.059 -0.452 0.000 1.328 44 L HN 0.366 nan 8.230 nan 0.000 0.540 45 G N -0.289 108.393 108.800 -0.197 0.000 2.470 45 G HA2 -0.234 3.727 3.960 0.001 0.000 0.220 45 G HA3 -0.234 3.727 3.960 0.001 0.000 0.220 45 G C 1.302 176.236 174.900 0.057 0.000 1.121 45 G CA 0.636 45.699 45.100 -0.060 0.000 0.766 45 G HN 0.642 nan 8.290 nan 0.000 0.553 46 W N 0.881 122.260 121.300 0.132 0.000 2.519 46 W HA 0.059 4.720 4.660 0.001 0.000 0.266 46 W C 1.357 178.088 176.519 0.354 0.000 1.253 46 W CA 0.637 58.163 57.345 0.300 0.000 1.274 46 W CB -1.045 28.709 29.460 0.490 0.000 1.114 46 W HN 0.060 nan 8.180 nan 0.000 0.596 47 V N 3.125 122.599 119.914 -0.733 0.000 2.287 47 V HA -0.332 3.789 4.120 0.001 0.000 0.248 47 V C 1.971 178.163 176.094 0.163 0.000 1.053 47 V CA 2.832 64.780 62.300 -0.587 0.000 1.027 47 V CB -0.985 30.335 31.823 -0.837 0.000 0.646 47 V HN 0.174 nan 8.190 nan 0.000 0.447 48 D N -2.758 117.694 120.400 0.087 0.000 2.433 48 D HA -0.107 4.534 4.640 0.001 0.000 0.211 48 D C 1.694 177.993 176.300 -0.001 0.000 1.114 48 D CA -0.316 53.670 54.000 -0.022 0.000 0.837 48 D CB -0.791 39.964 40.800 -0.075 0.000 0.984 48 D HN 0.557 nan 8.370 nan 0.000 0.505 49 W N 2.029 123.353 121.300 0.040 0.000 2.290 49 W HA -0.190 4.471 4.660 0.002 0.000 0.318 49 W C -1.334 175.264 176.519 0.131 0.000 1.248 49 W CA 1.631 59.051 57.345 0.126 0.000 1.263 49 W CB -1.163 28.444 29.460 0.245 0.000 1.147 49 W HN 0.095 nan 8.180 nan 0.000 0.494 50 P HA -0.187 nan 4.420 nan 0.000 0.221 50 P C 1.330 178.560 177.300 -0.117 0.000 1.145 50 P CA 2.391 65.457 63.100 -0.057 0.000 0.795 50 P CB -0.510 31.131 31.700 -0.098 0.000 0.775 51 I N -6.294 114.100 120.570 -0.294 0.000 4.082 51 I HA 0.385 4.556 4.170 0.001 0.000 0.337 51 I C 1.372 177.284 176.117 -0.342 0.000 1.352 51 I CA 0.062 61.179 61.300 -0.304 0.000 1.097 51 I CB 0.423 38.157 38.000 -0.442 0.000 1.048 51 I HN -0.334 nan 8.210 nan 0.000 0.393 52 R N 0.559 120.841 120.500 -0.364 0.000 2.565 52 R HA 0.209 4.550 4.340 0.001 0.000 0.347 52 R C 0.581 176.507 176.300 -0.623 0.000 1.010 52 R CA -0.178 55.693 56.100 -0.381 0.000 1.126 52 R CB -0.131 30.067 30.300 -0.171 0.000 1.331 52 R HN 0.605 nan 8.270 nan 0.000 0.552 53 Y N -1.120 118.660 120.300 -0.866 0.000 2.471 53 Y HA 0.310 4.860 4.550 0.001 0.000 0.321 53 Y C -0.459 175.018 175.900 -0.704 0.000 1.195 53 Y CA -1.122 56.075 58.100 -1.504 0.000 1.272 53 Y CB -0.496 36.987 38.460 -1.628 0.000 1.097 53 Y HN -0.086 nan 8.280 nan 0.000 0.507 54 D N 1.120 121.195 120.400 -0.542 0.000 4.733 54 D HA -0.208 4.433 4.640 0.001 0.000 0.239 54 D C 0.115 176.357 176.300 -0.096 0.000 1.075 54 D CA 0.496 54.381 54.000 -0.191 0.000 1.258 54 D CB 0.088 40.931 40.800 0.072 0.000 0.761 54 D HN 0.548 nan 8.370 nan 0.000 0.378 55 K N 2.057 122.346 120.400 -0.184 0.000 2.361 55 K HA 0.151 4.472 4.320 0.001 0.000 0.196 55 K C 1.707 178.383 176.600 0.127 0.000 1.039 55 K CA 0.320 56.566 56.287 -0.068 0.000 1.001 55 K CB 0.123 32.506 32.500 -0.194 0.000 0.795 55 K HN 0.328 nan 8.250 nan 0.000 0.495 56 N N 0.724 119.484 118.700 0.100 0.000 2.207 56 N HA -0.141 4.600 4.740 0.001 0.000 0.182 56 N C 1.558 177.188 175.510 0.200 0.000 1.020 56 N CA 0.948 54.075 53.050 0.128 0.000 0.858 56 N CB 0.068 38.606 38.487 0.085 0.000 0.991 56 N HN 0.328 nan 8.380 nan 0.000 0.427 57 E N -0.122 120.226 120.200 0.247 0.000 2.106 57 E HA -0.114 4.237 4.350 0.001 0.000 0.192 57 E C 1.663 178.481 176.600 0.364 0.000 0.984 57 E CA 0.391 56.989 56.400 0.330 0.000 0.806 57 E CB -0.113 29.814 29.700 0.378 0.000 0.750 57 E HN 0.233 nan 8.360 nan 0.000 0.458 58 F N 0.893 120.975 119.950 0.220 0.000 2.161 58 F HA -0.214 4.314 4.527 0.001 0.000 0.300 58 F C 2.262 178.144 175.800 0.138 0.000 1.089 58 F CA 1.635 59.749 58.000 0.190 0.000 1.282 58 F CB -0.001 39.164 39.000 0.275 0.000 1.010 58 F HN -0.007 nan 8.300 nan 0.000 0.485 59 S N 0.107 115.995 115.700 0.313 0.000 2.387 59 S HA -0.086 4.385 4.470 0.001 0.000 0.226 59 S C 1.926 176.606 174.600 0.133 0.000 1.026 59 S CA 0.741 59.055 58.200 0.191 0.000 0.972 59 S CB -0.263 63.047 63.200 0.184 0.000 0.814 59 S HN 0.373 nan 8.310 nan 0.000 0.477 60 R N 0.793 121.411 120.500 0.197 0.000 2.096 60 R HA 0.026 4.367 4.340 0.001 0.000 0.235 60 R C 2.145 178.625 176.300 0.300 0.000 1.127 60 R CA 1.082 57.334 56.100 0.253 0.000 0.968 60 R CB -0.605 29.883 30.300 0.314 0.000 0.861 60 R HN 0.402 nan 8.270 nan 0.000 0.440 61 I N 1.166 121.845 120.570 0.183 0.000 2.127 61 I HA -0.333 3.838 4.170 0.001 0.000 0.241 61 I C 2.160 178.180 176.117 -0.162 0.000 1.075 61 I CA 1.641 62.848 61.300 -0.156 0.000 1.334 61 I CB -0.230 37.547 38.000 -0.372 0.000 1.040 61 I HN 0.124 nan 8.210 nan 0.000 0.405 62 K N 0.160 120.461 120.400 -0.165 0.000 2.148 62 K HA -0.186 4.135 4.320 0.001 0.000 0.204 62 K C 2.160 178.726 176.600 -0.057 0.000 1.050 62 K CA 1.167 57.367 56.287 -0.144 0.000 0.942 62 K CB -0.076 32.347 32.500 -0.129 0.000 0.724 62 K HN 0.400 nan 8.250 nan 0.000 0.446 63 Q N -0.023 119.782 119.800 0.009 0.000 2.049 63 Q HA -0.048 4.293 4.340 0.001 0.000 0.198 63 Q C 2.215 178.244 176.000 0.048 0.000 0.971 63 Q CA 1.280 57.107 55.803 0.041 0.000 0.833 63 Q CB -0.113 28.676 28.738 0.084 0.000 0.896 63 Q HN 0.319 nan 8.270 nan 0.000 0.434 64 A N 1.135 124.014 122.820 0.098 0.000 1.940 64 A HA -0.176 4.144 4.320 0.001 0.000 0.219 64 A C 2.248 179.765 177.584 -0.111 0.000 1.176 64 A CA 1.741 53.834 52.037 0.094 0.000 0.631 64 A CB -0.773 18.380 19.000 0.254 0.000 0.814 64 A HN 0.402 nan 8.150 nan 0.000 0.446 65 A N -0.627 122.107 122.820 -0.143 0.000 1.929 65 A HA -0.042 4.279 4.320 0.001 0.000 0.216 65 A C 1.954 179.457 177.584 -0.135 0.000 1.176 65 A CA 1.919 53.847 52.037 -0.181 0.000 0.628 65 A CB -0.394 18.494 19.000 -0.187 0.000 0.816 65 A HN 0.493 nan 8.150 nan 0.000 0.444 66 E N 0.380 120.520 120.200 -0.099 0.000 2.051 66 E HA -0.197 4.154 4.350 0.001 0.000 0.192 66 E C 2.136 178.656 176.600 -0.133 0.000 0.991 66 E CA 1.596 57.940 56.400 -0.094 0.000 0.799 66 E CB -0.322 29.342 29.700 -0.059 0.000 0.748 66 E HN 0.536 nan 8.360 nan 0.000 0.449 67 R N -0.191 120.249 120.500 -0.099 0.000 2.083 67 R HA -0.131 4.210 4.340 0.001 0.000 0.237 67 R C 2.485 178.688 176.300 -0.161 0.000 1.137 67 R CA 1.838 57.872 56.100 -0.110 0.000 0.951 67 R CB -0.412 29.937 30.300 0.083 0.000 0.851 67 R HN 0.285 nan 8.270 nan 0.000 0.434 68 I N 0.086 120.591 120.570 -0.107 0.000 2.202 68 I HA -0.269 3.902 4.170 0.001 0.000 0.242 68 I C 2.513 178.572 176.117 -0.095 0.000 1.091 68 I CA 1.295 62.541 61.300 -0.090 0.000 1.368 68 I CB -0.236 37.655 38.000 -0.182 0.000 1.058 68 I HN 0.175 nan 8.210 nan 0.000 0.410 69 R N 0.629 121.055 120.500 -0.124 0.000 2.096 69 R HA -0.133 4.207 4.340 0.001 0.000 0.235 69 R C 1.998 178.231 176.300 -0.111 0.000 1.127 69 R CA 1.596 57.638 56.100 -0.097 0.000 0.968 69 R CB -0.567 29.678 30.300 -0.091 0.000 0.861 69 R HN 0.538 nan 8.270 nan 0.000 0.440 70 N N -0.466 118.100 118.700 -0.223 0.000 2.188 70 N HA -0.120 4.621 4.740 0.001 0.000 0.184 70 N C 0.855 176.276 175.510 -0.148 0.000 1.018 70 N CA 0.731 53.609 53.050 -0.287 0.000 0.858 70 N CB 0.060 38.184 38.487 -0.606 0.000 0.989 70 N HN 0.284 nan 8.380 nan 0.000 0.426 71 H N -1.061 118.027 119.070 0.029 0.000 2.672 71 H HA 0.384 4.940 4.556 0.001 0.000 0.277 71 H C -0.333 175.026 175.328 0.052 0.000 1.074 71 H CA -0.117 55.955 56.048 0.040 0.000 1.173 71 H CB 0.608 30.392 29.762 0.037 0.000 1.558 71 H HN -0.047 nan 8.280 nan 0.000 0.539 72 S N 0.143 115.915 115.700 0.120 0.000 2.540 72 S HA 0.190 4.661 4.470 0.001 0.000 0.275 72 S C 0.240 174.889 174.600 0.081 0.000 1.123 72 S CA -0.810 57.458 58.200 0.112 0.000 0.907 72 S CB 2.726 65.981 63.200 0.090 0.000 1.081 72 S HN 0.074 nan 8.310 nan 0.000 0.476 73 D N 1.358 121.819 120.400 0.102 0.000 2.213 73 D HA 0.224 4.865 4.640 0.001 0.000 0.205 73 D C 0.584 176.936 176.300 0.086 0.000 0.961 73 D CA 0.769 54.818 54.000 0.082 0.000 0.853 73 D CB 0.228 41.086 40.800 0.097 0.000 0.967 73 D HN 0.600 nan 8.370 nan 0.000 0.496 74 A N 0.423 123.312 122.820 0.115 0.000 2.449 74 A HA 0.548 4.869 4.320 0.001 0.000 0.302 74 A C -1.460 176.174 177.584 0.083 0.000 1.048 74 A CA -0.633 51.483 52.037 0.133 0.000 0.708 74 A CB 1.690 20.850 19.000 0.268 0.000 1.274 74 A HN 0.082 nan 8.150 nan 0.000 0.410 75 L N 2.767 123.994 121.223 0.007 0.000 2.295 75 L HA 0.708 5.049 4.340 0.001 0.000 0.285 75 L C -0.954 175.861 176.870 -0.091 0.000 1.035 75 L CA -0.251 54.557 54.840 -0.054 0.000 0.806 75 L CB 1.708 43.691 42.059 -0.128 0.000 1.214 75 L HN 0.415 nan 8.230 nan 0.000 0.426 76 V N 6.176 126.026 119.914 -0.107 0.000 2.350 76 V HA 0.341 4.462 4.120 0.001 0.000 0.276 76 V C -0.101 175.861 176.094 -0.220 0.000 1.028 76 V CA -0.695 61.478 62.300 -0.212 0.000 0.860 76 V CB 1.375 32.948 31.823 -0.417 0.000 0.990 76 V HN 0.544 nan 8.190 nan 0.000 0.453 77 V N 7.052 126.823 119.914 -0.238 0.000 2.432 77 V HA 0.376 4.497 4.120 0.001 0.000 0.271 77 V C 0.118 176.209 176.094 -0.004 0.000 1.046 77 V CA -0.123 62.118 62.300 -0.097 0.000 0.945 77 V CB 1.165 32.975 31.823 -0.021 0.000 0.992 77 V HN 0.652 nan 8.190 nan 0.000 0.471 78 I N 4.886 125.447 120.570 -0.016 0.000 2.354 78 I HA 0.779 4.950 4.170 0.001 0.000 0.286 78 I C 0.599 176.740 176.117 0.041 0.000 1.007 78 I CA 0.104 61.408 61.300 0.007 0.000 1.167 78 I CB 1.434 39.429 38.000 -0.009 0.000 1.320 78 I HN 0.808 nan 8.210 nan 0.000 0.458 79 G N 6.230 115.070 108.800 0.067 0.000 2.387 79 G HA2 0.574 4.535 3.960 0.001 0.000 0.294 79 G HA3 0.574 4.535 3.960 0.001 0.000 0.294 79 G C -2.029 172.906 174.900 0.058 0.000 1.509 79 G CA -0.443 44.707 45.100 0.083 0.000 0.806 79 G HN 0.499 nan 8.290 nan 0.000 0.546 80 I N -0.358 120.264 120.570 0.086 0.000 3.102 80 I HA 0.660 4.831 4.170 0.001 0.000 0.310 80 I C 0.956 177.162 176.117 0.149 0.000 1.246 80 I CA 0.719 62.065 61.300 0.077 0.000 0.979 80 I CB 2.035 40.041 38.000 0.009 0.000 1.267 80 I HN 2.106 nan 8.210 nan 0.000 0.451 81 G N 3.212 112.121 108.800 0.182 0.000 2.556 81 G HA2 -0.309 3.652 3.960 0.001 0.000 0.283 81 G HA3 -0.309 3.652 3.960 0.001 0.000 0.283 81 G C 0.837 175.814 174.900 0.129 0.000 1.177 81 G CA 0.391 45.562 45.100 0.118 0.000 0.978 81 G HN 1.389 nan 8.290 nan 0.000 0.554 82 G N -0.523 108.326 108.800 0.082 0.000 2.509 82 G HA2 0.196 4.156 3.960 0.001 0.000 0.218 82 G HA3 0.196 4.156 3.960 0.001 0.000 0.218 82 G C 1.616 176.603 174.900 0.145 0.000 1.124 82 G CA 1.800 46.968 45.100 0.113 0.000 0.776 82 G HN 1.248 nan 8.290 nan 0.000 0.547 83 S N -1.021 114.764 115.700 0.141 0.000 2.710 83 S HA 0.231 4.702 4.470 0.001 0.000 0.224 83 S C 0.694 175.429 174.600 0.225 0.000 0.948 83 S CA -0.079 58.211 58.200 0.149 0.000 0.949 83 S CB -0.013 63.255 63.200 0.113 0.000 0.778 83 S HN 0.633 nan 8.310 nan 0.000 0.498 84 Y N -0.170 120.163 120.300 0.055 0.000 3.147 84 Y HA 0.328 4.879 4.550 0.001 0.000 0.219 84 Y C 1.083 176.935 175.900 -0.079 0.000 1.021 84 Y CA -0.095 57.997 58.100 -0.013 0.000 1.440 84 Y CB -0.607 37.833 38.460 -0.033 0.000 1.472 84 Y HN 0.045 nan 8.280 nan 0.000 0.408 85 L N 1.547 122.573 121.223 -0.327 0.000 2.046 85 L HA 0.031 4.372 4.340 0.001 0.000 0.208 85 L C 2.524 179.368 176.870 -0.044 0.000 1.077 85 L CA 2.339 56.983 54.840 -0.326 0.000 0.747 85 L CB -1.665 40.383 42.059 -0.020 0.000 0.896 85 L HN 0.553 nan 8.230 nan 0.000 0.432 86 G N -1.191 107.693 108.800 0.139 0.000 2.433 86 G HA2 -0.224 3.737 3.960 0.001 0.000 0.216 86 G HA3 -0.224 3.737 3.960 0.001 0.000 0.216 86 G C 1.698 176.577 174.900 -0.035 0.000 1.186 86 G CA 0.998 46.157 45.100 0.099 0.000 0.779 86 G HN 0.512 nan 8.290 nan 0.000 0.543 87 A N 0.563 123.370 122.820 -0.021 0.000 1.877 87 A HA -0.036 4.285 4.320 0.001 0.000 0.216 87 A C 2.348 179.877 177.584 -0.091 0.000 1.186 87 A CA 1.939 53.963 52.037 -0.022 0.000 0.620 87 A CB -0.506 18.561 19.000 0.111 0.000 0.822 87 A HN 0.351 nan 8.150 nan 0.000 0.443 88 R N -0.532 119.810 120.500 -0.263 0.000 2.096 88 R HA -0.079 4.262 4.340 0.001 0.000 0.235 88 R C 2.289 178.422 176.300 -0.279 0.000 1.127 88 R CA 1.279 57.111 56.100 -0.448 0.000 0.968 88 R CB -0.374 29.215 30.300 -1.186 0.000 0.861 88 R HN 0.467 nan 8.270 nan 0.000 0.440 89 A N 0.619 123.353 122.820 -0.142 0.000 1.902 89 A HA -0.137 4.184 4.320 0.001 0.000 0.217 89 A C 2.306 179.849 177.584 -0.067 0.000 1.181 89 A CA 1.767 53.821 52.037 0.027 0.000 0.623 89 A CB -0.717 18.343 19.000 0.100 0.000 0.818 89 A HN 0.521 nan 8.150 nan 0.000 0.443 90 A N -0.307 122.344 122.820 -0.282 0.000 1.872 90 A HA 0.000 4.321 4.320 0.001 0.000 0.214 90 A C 2.126 179.407 177.584 -0.504 0.000 1.187 90 A CA 1.407 52.950 52.037 -0.823 0.000 0.614 90 A CB -0.568 17.912 19.000 -0.868 0.000 0.826 90 A HN 0.460 nan 8.150 nan 0.000 0.442 91 I N -0.178 120.206 120.570 -0.310 0.000 2.226 91 I HA -0.240 3.931 4.170 0.001 0.000 0.245 91 I C 2.423 178.408 176.117 -0.220 0.000 1.100 91 I CA 1.467 62.613 61.300 -0.256 0.000 1.374 91 I CB -0.272 37.618 38.000 -0.182 0.000 1.057 91 I HN 0.415 nan 8.210 nan 0.000 0.413 92 E N 0.636 120.737 120.200 -0.165 0.000 2.216 92 E HA -0.104 4.247 4.350 0.001 0.000 0.192 92 E C 2.256 178.811 176.600 -0.075 0.000 0.988 92 E CA 1.049 57.387 56.400 -0.104 0.000 0.834 92 E CB -0.062 29.611 29.700 -0.045 0.000 0.772 92 E HN 0.494 nan 8.360 nan 0.000 0.479 93 A N 0.709 123.480 122.820 -0.082 0.000 2.016 93 A HA -0.014 4.306 4.320 0.001 0.000 0.217 93 A C 1.971 179.510 177.584 -0.076 0.000 1.162 93 A CA 0.775 52.790 52.037 -0.037 0.000 0.662 93 A CB -0.055 18.975 19.000 0.050 0.000 0.812 93 A HN 0.118 nan 8.150 nan 0.000 0.450 94 L N -1.273 119.861 121.223 -0.150 0.000 2.701 94 L HA 0.199 4.539 4.340 0.001 0.000 0.238 94 L C 0.575 177.390 176.870 -0.091 0.000 1.106 94 L CA -0.131 54.632 54.840 -0.128 0.000 0.898 94 L CB 0.470 42.409 42.059 -0.200 0.000 1.188 94 L HN 0.108 nan 8.230 nan 0.000 0.508 95 S N -1.984 113.656 115.700 -0.100 0.000 2.758 95 S HA 0.291 4.762 4.470 0.001 0.000 0.292 95 S C -0.278 174.345 174.600 0.039 0.000 1.131 95 S CA -0.550 57.632 58.200 -0.030 0.000 0.997 95 S CB 0.928 64.041 63.200 -0.145 0.000 1.111 95 S HN 0.133 nan 8.310 nan 0.000 0.552 96 H N 1.130 120.240 119.070 0.067 0.000 2.928 96 H HA 0.038 4.595 4.556 0.001 0.000 0.338 96 H C 1.021 176.360 175.328 0.018 0.000 1.047 96 H CA 0.804 56.897 56.048 0.076 0.000 1.435 96 H CB 0.637 30.478 29.762 0.131 0.000 1.428 96 H HN 0.559 nan 8.280 nan 0.000 0.590 97 T N 4.855 119.258 114.554 -0.252 0.000 2.778 97 T HA -0.197 4.154 4.350 0.001 0.000 0.269 97 T C 0.741 175.196 174.700 -0.407 0.000 1.050 97 T CA 1.355 63.236 62.100 -0.365 0.000 1.137 97 T CB -0.121 68.426 68.868 -0.535 0.000 0.860 97 T HN 0.433 nan 8.240 nan 0.000 0.468 98 F N -0.211 120.005 119.950 0.444 0.000 2.881 98 F HA 0.373 4.901 4.527 0.002 0.000 0.343 98 F C 1.277 177.219 175.800 0.237 0.000 1.233 98 F CA -1.244 56.948 58.000 0.321 0.000 1.262 98 F CB -0.322 38.841 39.000 0.272 0.000 0.980 98 F HN 0.120 nan 8.300 nan 0.000 0.506 99 H N 0.907 120.101 119.070 0.207 0.000 2.292 99 H HA -0.236 4.321 4.556 0.002 0.000 0.292 99 H C 1.896 177.225 175.328 0.002 0.000 1.100 99 H CA 2.583 58.671 56.048 0.067 0.000 1.238 99 H CB 0.199 29.966 29.762 0.008 0.000 1.355 99 H HN 0.093 nan 8.280 nan 0.000 0.484 100 N N 0.070 118.837 118.700 0.110 0.000 2.520 100 N HA -0.087 4.654 4.740 0.001 0.000 0.185 100 N C 1.129 176.652 175.510 0.021 0.000 1.068 100 N CA 0.946 53.998 53.050 0.002 0.000 0.911 100 N CB 0.017 38.490 38.487 -0.022 0.000 0.961 100 N HN 0.638 nan 8.380 nan 0.000 0.446 101 Q N -1.018 118.817 119.800 0.058 0.000 2.282 101 Q HA 0.209 4.550 4.340 0.001 0.000 0.206 101 Q C -0.214 175.758 176.000 -0.047 0.000 0.878 101 Q CA -0.038 55.790 55.803 0.042 0.000 0.944 101 Q CB 0.514 29.316 28.738 0.107 0.000 1.100 101 Q HN 0.170 nan 8.270 nan 0.000 0.509 102 M N 0.292 119.815 119.600 -0.128 0.000 2.250 102 M HA 0.103 4.584 4.480 0.001 0.000 0.344 102 M C 0.631 176.833 176.300 -0.162 0.000 1.150 102 M CA 0.085 55.265 55.300 -0.201 0.000 1.147 102 M CB 0.663 33.071 32.600 -0.320 0.000 1.498 102 M HN -0.057 nan 8.290 nan 0.000 0.461 103 N N 1.144 119.767 118.700 -0.127 0.000 2.424 103 N HA -0.075 4.666 4.740 0.001 0.000 0.178 103 N C 0.816 176.272 175.510 -0.091 0.000 1.060 103 N CA 0.552 53.548 53.050 -0.089 0.000 0.901 103 N CB 0.200 38.650 38.487 -0.062 0.000 0.979 103 N HN 0.568 nan 8.380 nan 0.000 0.451 104 D N -0.968 119.365 120.400 -0.111 0.000 2.323 104 D HA -0.046 4.595 4.640 0.001 0.000 0.209 104 D C 0.403 176.634 176.300 -0.115 0.000 0.973 104 D CA 0.361 54.305 54.000 -0.093 0.000 0.874 104 D CB -0.488 40.265 40.800 -0.079 0.000 0.930 104 D HN 0.140 nan 8.370 nan 0.000 0.521 105 T N -1.432 113.006 114.554 -0.194 0.000 2.934 105 T HA 0.402 4.753 4.350 0.001 0.000 0.283 105 T C 0.157 174.748 174.700 -0.182 0.000 1.005 105 T CA -0.684 61.257 62.100 -0.266 0.000 1.041 105 T CB 1.528 69.963 68.868 -0.723 0.000 1.042 105 T HN -0.171 nan 8.240 nan 0.000 0.505 106 T N 3.054 117.553 114.554 -0.090 0.000 2.761 106 T HA 0.228 4.579 4.350 0.001 0.000 0.296 106 T C 0.384 175.091 174.700 0.011 0.000 0.934 106 T CA -0.414 61.669 62.100 -0.029 0.000 1.091 106 T CB 0.444 69.303 68.868 -0.014 0.000 0.896 106 T HN 0.582 nan 8.240 nan 0.000 0.515 107 Q N 2.199 121.983 119.800 -0.027 0.000 2.392 107 Q HA 0.291 4.632 4.340 0.001 0.000 0.262 107 Q C -0.239 175.656 176.000 -0.175 0.000 1.003 107 Q CA -0.042 55.711 55.803 -0.084 0.000 0.888 107 Q CB 0.573 29.290 28.738 -0.036 0.000 1.260 107 Q HN 0.487 nan 8.270 nan 0.000 0.435 108 I N 2.890 123.234 120.570 -0.376 0.000 2.447 108 I HA 0.311 4.482 4.170 0.001 0.000 0.287 108 I C -0.990 174.636 176.117 -0.819 0.000 1.023 108 I CA -0.565 60.429 61.300 -0.510 0.000 1.083 108 I CB 0.588 38.309 38.000 -0.465 0.000 1.245 108 I HN 0.586 nan 8.210 nan 0.000 0.434 109 Y N 5.383 125.435 120.300 -0.414 0.000 2.562 109 Y HA 0.619 5.170 4.550 0.001 0.000 0.343 109 Y C -0.439 175.136 175.900 -0.542 0.000 1.025 109 Y CA -0.794 57.118 58.100 -0.313 0.000 1.082 109 Y CB 2.065 40.446 38.460 -0.132 0.000 1.264 109 Y HN 0.269 nan 8.280 nan 0.000 0.478 110 F N 0.911 120.992 119.950 0.218 0.000 2.532 110 F HA 0.830 5.357 4.527 0.001 0.000 0.321 110 F C 0.079 175.973 175.800 0.156 0.000 1.089 110 F CA -0.728 57.348 58.000 0.126 0.000 0.926 110 F CB 1.830 40.913 39.000 0.139 0.000 1.168 110 F HN 0.530 nan 8.300 nan 0.000 0.459 111 A N 0.710 123.653 122.820 0.204 0.000 2.564 111 A HA 0.723 5.044 4.320 0.001 0.000 0.288 111 A C 0.483 178.124 177.584 0.095 0.000 1.164 111 A CA -0.345 51.820 52.037 0.213 0.000 0.712 111 A CB 1.063 20.155 19.000 0.154 0.000 1.303 111 A HN 1.577 nan 8.150 nan 0.000 0.418 112 G N -0.400 108.473 108.800 0.121 0.000 2.184 112 G HA2 -0.262 3.699 3.960 0.001 0.000 0.264 112 G HA3 -0.262 3.699 3.960 0.001 0.000 0.264 112 G C 0.722 175.602 174.900 -0.034 0.000 0.975 112 G CA 1.044 46.188 45.100 0.073 0.000 0.642 112 G HN 1.529 nan 8.290 nan 0.000 0.536 113 Q N 0.343 120.043 119.800 -0.167 0.000 2.280 113 Q HA 0.213 4.554 4.340 0.001 0.000 0.201 113 Q C 0.447 176.309 176.000 -0.229 0.000 0.890 113 Q CA 1.099 56.712 55.803 -0.316 0.000 0.947 113 Q CB -0.227 27.999 28.738 -0.853 0.000 1.081 113 Q HN 0.904 nan 8.270 nan 0.000 0.502 114 N N -0.915 117.697 118.700 -0.147 0.000 3.020 114 N HA 0.353 5.094 4.740 0.001 0.000 0.248 114 N C -0.992 174.502 175.510 -0.027 0.000 1.480 114 N CA -0.868 52.117 53.050 -0.107 0.000 0.874 114 N CB 0.188 38.569 38.487 -0.177 0.000 1.433 114 N HN 0.024 nan 8.380 nan 0.000 0.530 115 I N -0.229 120.332 120.570 -0.015 0.000 3.137 115 I HA 0.256 4.427 4.170 0.001 0.000 0.343 115 I C -0.127 176.003 176.117 0.022 0.000 1.394 115 I CA -0.271 61.040 61.300 0.018 0.000 0.952 115 I CB 0.292 38.299 38.000 0.012 0.000 1.921 115 I HN 0.544 nan 8.210 nan 0.000 0.530 116 S N 0.624 116.350 115.700 0.042 0.000 2.438 116 S HA 0.230 4.701 4.470 0.001 0.000 0.316 116 S C 1.275 175.917 174.600 0.068 0.000 1.084 116 S CA -0.431 57.800 58.200 0.052 0.000 1.107 116 S CB 1.155 64.396 63.200 0.068 0.000 0.981 116 S HN 0.485 nan 8.310 nan 0.000 0.466 117 S N 3.740 119.450 115.700 0.017 0.000 2.428 117 S HA -0.085 4.385 4.470 0.001 0.000 0.230 117 S C 1.614 176.169 174.600 -0.076 0.000 1.014 117 S CA 1.237 59.427 58.200 -0.016 0.000 0.957 117 S CB -0.828 62.356 63.200 -0.026 0.000 0.784 117 S HN 0.726 nan 8.310 nan 0.000 0.499 118 T N 1.114 115.606 114.554 -0.102 0.000 2.777 118 T HA -0.038 4.313 4.350 0.001 0.000 0.266 118 T C 1.427 175.902 174.700 -0.375 0.000 1.040 118 T CA 1.383 63.314 62.100 -0.281 0.000 1.141 118 T CB -0.573 68.174 68.868 -0.202 0.000 0.868 118 T HN 0.537 nan 8.240 nan 0.000 0.444 119 Y N 2.051 122.240 120.300 -0.184 0.000 2.097 119 Y HA -0.136 4.415 4.550 0.002 0.000 0.282 119 Y C 2.087 177.970 175.900 -0.029 0.000 1.152 119 Y CA 1.025 59.086 58.100 -0.065 0.000 1.136 119 Y CB -0.459 38.002 38.460 0.003 0.000 0.975 119 Y HN 0.082 nan 8.280 nan 0.000 0.498 120 I N -0.575 119.955 120.570 -0.066 0.000 2.179 120 I HA -0.306 3.865 4.170 0.001 0.000 0.242 120 I C 2.700 178.714 176.117 -0.172 0.000 1.088 120 I CA 1.914 63.162 61.300 -0.086 0.000 1.357 120 I CB -1.523 36.490 38.000 0.021 0.000 1.051 120 I HN 0.348 nan 8.210 nan 0.000 0.409 121 S N 0.091 115.692 115.700 -0.164 0.000 2.382 121 S HA -0.229 4.242 4.470 0.001 0.000 0.228 121 S C 2.016 176.582 174.600 -0.057 0.000 1.027 121 S CA 1.386 59.508 58.200 -0.131 0.000 0.991 121 S CB -0.559 62.571 63.200 -0.117 0.000 0.823 121 S HN 0.519 nan 8.310 nan 0.000 0.469 122 H N -0.350 118.627 119.070 -0.155 0.000 2.389 122 H HA -0.019 4.538 4.556 0.002 0.000 0.299 122 H C 2.102 177.292 175.328 -0.231 0.000 1.081 122 H CA 1.215 57.164 56.048 -0.164 0.000 1.345 122 H CB -0.059 29.619 29.762 -0.140 0.000 1.393 122 H HN 0.322 nan 8.280 nan 0.000 0.520 123 L N 0.547 121.645 121.223 -0.209 0.000 2.056 123 L HA -0.140 4.201 4.340 0.001 0.000 0.207 123 L C 1.827 178.557 176.870 -0.233 0.000 1.078 123 L CA 1.180 55.846 54.840 -0.290 0.000 0.749 123 L CB -0.494 41.365 42.059 -0.335 0.000 0.901 123 L HN 0.140 nan 8.230 nan 0.000 0.433 124 L N -0.155 120.946 121.223 -0.203 0.000 2.079 124 L HA -0.220 4.121 4.340 0.001 0.000 0.210 124 L C 2.243 179.029 176.870 -0.140 0.000 1.081 124 L CA 1.528 56.223 54.840 -0.241 0.000 0.752 124 L CB -1.354 40.540 42.059 -0.276 0.000 0.896 124 L HN 0.316 nan 8.230 nan 0.000 0.433 125 D N -1.153 119.189 120.400 -0.097 0.000 2.116 125 D HA -0.180 4.461 4.640 0.001 0.000 0.193 125 D C 2.321 178.571 176.300 -0.083 0.000 0.998 125 D CA 1.301 55.263 54.000 -0.063 0.000 0.836 125 D CB -0.285 40.486 40.800 -0.048 0.000 0.951 125 D HN 0.182 nan 8.370 nan 0.000 0.449 126 V N 0.326 120.156 119.914 -0.141 0.000 3.217 126 V HA -0.022 4.099 4.120 0.001 0.000 0.264 126 V C 1.861 177.847 176.094 -0.179 0.000 1.135 126 V CA 0.638 62.842 62.300 -0.160 0.000 1.142 126 V CB -0.081 31.608 31.823 -0.223 0.000 0.754 126 V HN 0.163 nan 8.190 nan 0.000 0.484 127 L N -0.479 120.636 121.223 -0.180 0.000 2.529 127 L HA 0.209 4.550 4.340 0.001 0.000 0.223 127 L C 0.825 177.717 176.870 0.037 0.000 1.113 127 L CA -0.077 54.706 54.840 -0.096 0.000 0.861 127 L CB -0.038 41.957 42.059 -0.105 0.000 1.012 127 L HN 0.212 nan 8.230 nan 0.000 0.461 128 E N 0.741 120.958 120.200 0.028 0.000 2.415 128 E HA 0.210 4.561 4.350 0.001 0.000 0.263 128 E C 1.007 177.638 176.600 0.051 0.000 0.995 128 E CA 0.749 57.191 56.400 0.070 0.000 0.915 128 E CB 0.529 30.255 29.700 0.042 0.000 0.951 128 E HN 0.283 nan 8.360 nan 0.000 0.449 129 G N 3.575 112.405 108.800 0.051 0.000 2.160 129 G HA2 -0.289 3.672 3.960 0.001 0.000 0.251 129 G HA3 -0.289 3.672 3.960 0.001 0.000 0.251 129 G C -0.221 174.710 174.900 0.052 0.000 1.008 129 G CA 0.518 45.637 45.100 0.032 0.000 0.724 129 G HN 0.393 nan 8.290 nan 0.000 0.514 130 K N 0.368 120.819 120.400 0.084 0.000 2.324 130 K HA 0.408 4.729 4.320 0.001 0.000 0.253 130 K C -1.077 175.620 176.600 0.162 0.000 0.932 130 K CA -1.063 55.290 56.287 0.111 0.000 0.799 130 K CB 1.762 34.330 32.500 0.114 0.000 1.154 130 K HN 0.031 nan 8.250 nan 0.000 0.425 131 D N 2.903 123.410 120.400 0.179 0.000 2.350 131 D HA 0.295 4.936 4.640 0.001 0.000 0.249 131 D C -0.313 176.145 176.300 0.263 0.000 1.119 131 D CA -0.006 54.160 54.000 0.276 0.000 0.886 131 D CB 0.809 41.756 40.800 0.245 0.000 1.195 131 D HN 0.330 nan 8.370 nan 0.000 0.437 132 L N -0.825 120.601 121.223 0.338 0.000 2.424 132 L HA 0.672 5.012 4.340 0.001 0.000 0.258 132 L C -0.387 176.604 176.870 0.201 0.000 0.995 132 L CA -0.840 54.150 54.840 0.251 0.000 0.821 132 L CB 2.078 44.302 42.059 0.276 0.000 1.383 132 L HN -0.010 nan 8.230 nan 0.000 0.410 133 S N 1.684 117.469 115.700 0.142 0.000 2.664 133 S HA 0.803 5.274 4.470 0.001 0.000 0.304 133 S C -0.666 174.002 174.600 0.113 0.000 1.099 133 S CA -0.575 57.714 58.200 0.148 0.000 1.003 133 S CB 1.660 64.949 63.200 0.148 0.000 1.092 133 S HN 0.463 nan 8.310 nan 0.000 0.525 134 I N 2.484 123.142 120.570 0.146 0.000 2.466 134 I HA 0.361 4.532 4.170 0.001 0.000 0.289 134 I C -0.306 175.867 176.117 0.093 0.000 1.026 134 I CA -0.437 60.908 61.300 0.076 0.000 1.078 134 I CB 1.469 39.551 38.000 0.137 0.000 1.249 134 I HN 0.676 nan 8.210 nan 0.000 0.429 135 N N 5.577 124.280 118.700 0.005 0.000 2.564 135 N HA 0.363 5.104 4.740 0.001 0.000 0.248 135 N C -1.434 174.046 175.510 -0.050 0.000 0.986 135 N CA -0.205 52.854 53.050 0.015 0.000 0.921 135 N CB 1.959 40.434 38.487 -0.021 0.000 1.136 135 N HN 0.379 nan 8.380 nan 0.000 0.509 136 V N 6.183 126.019 119.914 -0.130 0.000 2.407 136 V HA 0.513 4.634 4.120 0.001 0.000 0.278 136 V C -0.486 175.530 176.094 -0.130 0.000 1.037 136 V CA -0.301 61.862 62.300 -0.229 0.000 0.900 136 V CB 0.853 32.268 31.823 -0.680 0.000 0.983 136 V HN 0.505 nan 8.190 nan 0.000 0.459 137 I N 6.081 126.617 120.570 -0.057 0.000 2.466 137 I HA 0.643 4.814 4.170 0.001 0.000 0.289 137 I C -0.522 175.602 176.117 0.012 0.000 1.026 137 I CA -0.308 60.995 61.300 0.005 0.000 1.078 137 I CB 2.005 40.033 38.000 0.046 0.000 1.249 137 I HN 0.624 nan 8.210 nan 0.000 0.429 138 S N 4.993 120.704 115.700 0.019 0.000 2.582 138 S HA 0.212 4.683 4.470 0.001 0.000 0.296 138 S C 0.125 174.745 174.600 0.033 0.000 1.118 138 S CA -0.744 57.473 58.200 0.027 0.000 0.947 138 S CB 1.543 64.758 63.200 0.025 0.000 1.131 138 S HN 0.795 nan 8.310 nan 0.000 0.453 139 K N 2.319 122.737 120.400 0.030 0.000 1.985 139 K HA -0.091 4.230 4.320 0.001 0.000 0.210 139 K C 2.187 178.808 176.600 0.036 0.000 1.047 139 K CA 2.217 58.523 56.287 0.031 0.000 0.932 139 K CB -0.425 32.083 32.500 0.014 0.000 0.716 139 K HN 0.747 nan 8.250 nan 0.000 0.439 140 S N -1.009 114.710 115.700 0.031 0.000 2.399 140 S HA -0.044 4.426 4.470 0.001 0.000 0.231 140 S C 1.605 176.231 174.600 0.043 0.000 1.022 140 S CA 1.344 59.566 58.200 0.036 0.000 0.983 140 S CB -0.339 62.881 63.200 0.033 0.000 0.803 140 S HN 0.633 nan 8.310 nan 0.000 0.480 141 G N 0.402 109.230 108.800 0.046 0.000 2.199 141 G HA2 -0.309 3.652 3.960 0.001 0.000 0.254 141 G HA3 -0.309 3.652 3.960 0.001 0.000 0.254 141 G C 0.864 175.804 174.900 0.067 0.000 0.982 141 G CA 1.103 46.236 45.100 0.054 0.000 0.632 141 G HN 1.399 nan 8.290 nan 0.000 0.529 142 T N -1.882 112.709 114.554 0.062 0.000 3.043 142 T HA 0.375 4.726 4.350 0.001 0.000 0.272 142 T C 0.824 175.578 174.700 0.091 0.000 0.990 142 T CA 0.968 63.109 62.100 0.069 0.000 0.897 142 T CB 0.350 69.245 68.868 0.044 0.000 1.111 142 T HN 0.537 nan 8.240 nan 0.000 0.529 143 T N 3.570 118.175 114.554 0.085 0.000 2.822 143 T HA 0.068 4.418 4.350 0.001 0.000 0.288 143 T C 1.391 176.163 174.700 0.120 0.000 0.991 143 T CA 0.465 62.622 62.100 0.096 0.000 1.176 143 T CB 0.830 69.742 68.868 0.072 0.000 0.951 143 T HN 0.320 nan 8.240 nan 0.000 0.526 144 T N 3.384 118.029 114.554 0.151 0.000 2.746 144 T HA -0.131 4.220 4.350 0.001 0.000 0.267 144 T C 1.867 176.646 174.700 0.132 0.000 1.039 144 T CA 1.330 63.533 62.100 0.173 0.000 1.142 144 T CB -0.140 68.855 68.868 0.211 0.000 0.866 144 T HN 0.634 nan 8.240 nan 0.000 0.444 145 E N 1.174 121.436 120.200 0.104 0.000 2.047 145 E HA -0.032 4.319 4.350 0.001 0.000 0.191 145 E C -0.528 176.135 176.600 0.104 0.000 0.987 145 E CA 1.018 57.469 56.400 0.086 0.000 0.799 145 E CB -1.145 28.584 29.700 0.048 0.000 0.752 145 E HN 0.413 nan 8.360 nan 0.000 0.449 146 P HA -0.153 nan 4.420 nan 0.000 0.217 146 P C 0.950 178.363 177.300 0.188 0.000 1.150 146 P CA 1.849 65.020 63.100 0.119 0.000 0.832 146 P CB 0.028 31.772 31.700 0.075 0.000 0.787 147 A N -0.714 122.213 122.820 0.179 0.000 1.898 147 A HA -0.137 4.184 4.320 0.001 0.000 0.216 147 A C 2.210 179.929 177.584 0.225 0.000 1.181 147 A CA 1.247 53.419 52.037 0.226 0.000 0.620 147 A CB -1.522 17.581 19.000 0.172 0.000 0.819 147 A HN 0.095 nan 8.150 nan 0.000 0.442 148 I N -0.313 120.361 120.570 0.173 0.000 2.252 148 I HA -0.251 3.920 4.170 0.001 0.000 0.245 148 I C 2.919 179.139 176.117 0.172 0.000 1.102 148 I CA 1.040 62.425 61.300 0.143 0.000 1.385 148 I CB -0.323 37.745 38.000 0.112 0.000 1.064 148 I HN 0.365 nan 8.210 nan 0.000 0.414 149 A N 0.446 123.400 122.820 0.224 0.000 1.969 149 A HA -0.228 4.093 4.320 0.001 0.000 0.218 149 A C 2.166 180.019 177.584 0.448 0.000 1.169 149 A CA 1.192 53.418 52.037 0.315 0.000 0.635 149 A CB -0.750 18.441 19.000 0.318 0.000 0.810 149 A HN 0.420 nan 8.150 nan 0.000 0.445 150 F N 0.736 120.810 119.950 0.207 0.000 2.206 150 F HA -0.034 4.494 4.527 0.001 0.000 0.298 150 F C 2.280 178.183 175.800 0.172 0.000 1.090 150 F CA 1.107 59.226 58.000 0.199 0.000 1.323 150 F CB -0.395 38.686 39.000 0.136 0.000 1.028 150 F HN 0.130 nan 8.300 nan 0.000 0.492 151 R N 0.147 120.666 120.500 0.032 0.000 2.083 151 R HA -0.180 4.161 4.340 0.001 0.000 0.237 151 R C 2.325 178.581 176.300 -0.073 0.000 1.137 151 R CA 2.102 58.150 56.100 -0.087 0.000 0.951 151 R CB -0.622 29.675 30.300 -0.004 0.000 0.851 151 R HN 0.335 nan 8.270 nan 0.000 0.434 152 I N -0.464 120.095 120.570 -0.019 0.000 2.202 152 I HA -0.261 3.910 4.170 0.001 0.000 0.242 152 I C 1.846 177.852 176.117 -0.186 0.000 1.091 152 I CA 1.400 62.631 61.300 -0.114 0.000 1.368 152 I CB -0.210 37.690 38.000 -0.167 0.000 1.058 152 I HN 0.065 nan 8.210 nan 0.000 0.410 153 F N 0.502 120.484 119.950 0.053 0.000 2.259 153 F HA -0.073 4.455 4.527 0.001 0.000 0.298 153 F C 2.690 178.563 175.800 0.121 0.000 1.088 153 F CA 1.032 59.101 58.000 0.114 0.000 1.358 153 F CB -0.253 38.841 39.000 0.158 0.000 1.040 153 F HN -0.129 nan 8.300 nan 0.000 0.505 154 R N 0.526 121.055 120.500 0.048 0.000 2.066 154 R HA -0.189 4.151 4.340 0.001 0.000 0.232 154 R C 2.282 178.587 176.300 0.009 0.000 1.131 154 R CA 1.877 57.929 56.100 -0.079 0.000 0.955 154 R CB -0.644 29.381 30.300 -0.457 0.000 0.851 154 R HN 0.266 nan 8.270 nan 0.000 0.432 155 D N -0.552 119.835 120.400 -0.021 0.000 2.116 155 D HA -0.266 4.374 4.640 0.001 0.000 0.193 155 D C 1.705 178.025 176.300 0.034 0.000 0.998 155 D CA 1.521 55.519 54.000 -0.003 0.000 0.836 155 D CB -0.207 40.580 40.800 -0.022 0.000 0.951 155 D HN 0.314 nan 8.370 nan 0.000 0.449 156 Y N 0.596 120.859 120.300 -0.062 0.000 2.128 156 Y HA -0.216 4.335 4.550 0.001 0.000 0.284 156 Y C 2.534 178.455 175.900 0.036 0.000 1.154 156 Y CA 1.738 59.808 58.100 -0.050 0.000 1.149 156 Y CB -0.229 38.153 38.460 -0.129 0.000 0.976 156 Y HN -0.062 nan 8.280 nan 0.000 0.505 157 M N 0.259 119.983 119.600 0.206 0.000 2.117 157 M HA -0.203 4.278 4.480 0.001 0.000 0.262 157 M C 1.948 178.339 176.300 0.151 0.000 1.065 157 M CA 1.759 57.204 55.300 0.242 0.000 1.114 157 M CB -1.018 31.785 32.600 0.339 0.000 1.361 157 M HN 0.415 nan 8.290 nan 0.000 0.408 158 E N -0.403 119.850 120.200 0.088 0.000 2.285 158 E HA -0.116 4.235 4.350 0.001 0.000 0.194 158 E C 1.969 178.568 176.600 -0.001 0.000 0.997 158 E CA 0.618 57.058 56.400 0.067 0.000 0.845 158 E CB 0.114 29.846 29.700 0.053 0.000 0.782 158 E HN 0.474 nan 8.360 nan 0.000 0.491 159 K N 0.750 121.107 120.400 -0.071 0.000 2.167 159 K HA -0.077 4.244 4.320 0.001 0.000 0.203 159 K C 2.088 178.568 176.600 -0.200 0.000 1.052 159 K CA 0.697 56.909 56.287 -0.125 0.000 0.956 159 K CB 0.111 32.520 32.500 -0.151 0.000 0.735 159 K HN -0.092 nan 8.250 nan 0.000 0.451 160 K N -0.185 120.027 120.400 -0.313 0.000 2.044 160 K HA -0.096 4.225 4.320 0.001 0.000 0.204 160 K C 1.179 177.525 176.600 -0.423 0.000 1.049 160 K CA 1.310 57.309 56.287 -0.480 0.000 0.945 160 K CB 0.135 32.175 32.500 -0.767 0.000 0.724 160 K HN 0.074 nan 8.250 nan 0.000 0.440 161 Y N -0.249 120.009 120.300 -0.071 0.000 2.442 161 Y HA 0.282 4.833 4.550 0.001 0.000 0.250 161 Y C 0.655 176.543 175.900 -0.020 0.000 1.113 161 Y CA 0.306 58.388 58.100 -0.029 0.000 1.273 161 Y CB 1.083 39.544 38.460 0.000 0.000 1.138 161 Y HN 0.280 nan 8.280 nan 0.000 0.522 162 G N 0.829 109.685 108.800 0.094 0.000 2.755 162 G HA2 -0.262 3.699 3.960 0.001 0.000 0.686 162 G HA3 -0.262 3.699 3.960 0.001 0.000 0.686 162 G C 0.492 175.448 174.900 0.093 0.000 1.427 162 G CA -0.196 44.945 45.100 0.067 0.000 0.873 162 G HN 0.262 nan 8.290 nan 0.000 0.580 163 K N 0.110 120.548 120.400 0.063 0.000 2.148 163 K HA -0.073 4.248 4.320 0.001 0.000 0.204 163 K C 2.252 178.896 176.600 0.073 0.000 1.050 163 K CA 1.692 58.022 56.287 0.071 0.000 0.942 163 K CB 0.057 32.585 32.500 0.046 0.000 0.724 163 K HN 0.524 nan 8.250 nan 0.000 0.446 164 E N 1.391 121.622 120.200 0.053 0.000 2.112 164 E HA -0.173 4.178 4.350 0.001 0.000 0.190 164 E C 1.800 178.420 176.600 0.033 0.000 0.979 164 E CA 1.167 57.589 56.400 0.037 0.000 0.814 164 E CB 0.114 29.826 29.700 0.021 0.000 0.762 164 E HN 0.165 nan 8.360 nan 0.000 0.460 165 E N 0.259 120.483 120.200 0.041 0.000 2.072 165 E HA -0.024 4.327 4.350 0.001 0.000 0.190 165 E C 1.852 178.417 176.600 -0.057 0.000 0.982 165 E CA 1.464 57.863 56.400 -0.001 0.000 0.803 165 E CB -0.570 29.159 29.700 0.049 0.000 0.755 165 E HN 0.263 nan 8.360 nan 0.000 0.453 166 A N 1.079 123.917 122.820 0.030 0.000 1.948 166 A HA -0.237 4.084 4.320 0.001 0.000 0.220 166 A C 2.222 179.839 177.584 0.055 0.000 1.177 166 A CA 1.818 53.878 52.037 0.038 0.000 0.636 166 A CB -0.617 18.479 19.000 0.160 0.000 0.815 166 A HN 0.259 nan 8.150 nan 0.000 0.449 167 R N -0.569 120.002 120.500 0.118 0.000 2.159 167 R HA -0.119 4.221 4.340 0.001 0.000 0.237 167 R C 1.822 178.165 176.300 0.072 0.000 1.131 167 R CA 1.595 57.819 56.100 0.207 0.000 0.982 167 R CB -0.211 30.169 30.300 0.134 0.000 0.868 167 R HN 0.509 nan 8.270 nan 0.000 0.453 168 K N -0.192 120.194 120.400 -0.023 0.000 2.418 168 K HA 0.003 4.324 4.320 0.001 0.000 0.195 168 K C 1.402 177.925 176.600 -0.129 0.000 1.035 168 K CA 0.656 56.896 56.287 -0.078 0.000 1.003 168 K CB 0.317 32.784 32.500 -0.054 0.000 0.793 168 K HN 0.059 nan 8.250 nan 0.000 0.494 169 R N -0.025 120.406 120.500 -0.115 0.000 2.472 169 R HA 0.285 4.626 4.340 0.001 0.000 0.279 169 R C -0.288 176.032 176.300 0.034 0.000 0.953 169 R CA -0.046 56.044 56.100 -0.017 0.000 1.088 169 R CB 0.665 30.885 30.300 -0.133 0.000 1.197 169 R HN 0.022 nan 8.270 nan 0.000 0.536 170 I N 0.954 121.416 120.570 -0.180 0.000 2.389 170 I HA 0.281 4.452 4.170 0.001 0.000 0.288 170 I C -0.947 174.959 176.117 -0.351 0.000 0.999 170 I CA -0.816 60.366 61.300 -0.197 0.000 1.129 170 I CB 1.265 38.986 38.000 -0.465 0.000 1.288 170 I HN -0.066 nan 8.210 nan 0.000 0.444 171 Y N 5.061 125.323 120.300 -0.064 0.000 2.364 171 Y HA 0.563 5.114 4.550 0.001 0.000 0.340 171 Y C -0.232 175.670 175.900 0.004 0.000 0.975 171 Y CA -1.128 56.996 58.100 0.040 0.000 1.089 171 Y CB 1.992 40.554 38.460 0.171 0.000 1.192 171 Y HN 0.142 nan 8.280 nan 0.000 0.454 172 V N 3.220 123.224 119.914 0.151 0.000 2.384 172 V HA 0.374 4.495 4.120 0.001 0.000 0.287 172 V C -0.385 175.819 176.094 0.183 0.000 1.020 172 V CA -0.553 61.793 62.300 0.077 0.000 0.850 172 V CB 1.730 33.589 31.823 0.061 0.000 0.987 172 V HN 0.828 nan 8.190 nan 0.000 0.436 173 T N 4.030 118.685 114.554 0.168 0.000 2.788 173 T HA 0.627 4.978 4.350 0.001 0.000 0.296 173 T C -0.086 174.684 174.700 0.117 0.000 1.009 173 T CA -0.195 62.030 62.100 0.209 0.000 0.949 173 T CB 1.336 70.321 68.868 0.196 0.000 0.946 173 T HN 0.825 nan 8.240 nan 0.000 0.453 174 T N 1.783 116.406 114.554 0.115 0.000 2.648 174 T HA 0.346 4.696 4.350 0.001 0.000 0.304 174 T C -1.311 173.436 174.700 0.078 0.000 1.312 174 T CA -0.688 61.458 62.100 0.077 0.000 1.023 174 T CB 1.321 70.226 68.868 0.061 0.000 1.612 174 T HN 0.590 nan 8.240 nan 0.000 0.487 175 D N 0.258 120.696 120.400 0.062 0.000 2.390 175 D HA 0.164 4.805 4.640 0.001 0.000 0.236 175 D C 1.386 177.723 176.300 0.062 0.000 1.189 175 D CA 0.255 54.291 54.000 0.059 0.000 0.887 175 D CB 0.631 41.462 40.800 0.052 0.000 1.198 175 D HN 0.491 nan 8.370 nan 0.000 0.444 176 R N 0.135 120.671 120.500 0.060 0.000 2.148 176 R HA -0.080 4.261 4.340 0.001 0.000 0.227 176 R C 0.910 177.236 176.300 0.043 0.000 1.103 176 R CA 1.872 58.006 56.100 0.056 0.000 0.983 176 R CB 0.110 30.444 30.300 0.057 0.000 0.874 176 R HN 0.696 nan 8.270 nan 0.000 0.451 177 T N -3.303 111.275 114.554 0.040 0.000 3.098 177 T HA 0.241 4.592 4.350 0.001 0.000 0.256 177 T C 0.010 174.729 174.700 0.032 0.000 0.921 177 T CA -0.448 61.672 62.100 0.032 0.000 0.916 177 T CB 0.554 69.439 68.868 0.027 0.000 1.246 177 T HN -0.023 nan 8.240 nan 0.000 0.511 178 K N 1.211 121.633 120.400 0.037 0.000 2.208 178 K HA 0.722 5.043 4.320 0.001 0.000 0.247 178 K C 0.103 176.728 176.600 0.041 0.000 0.953 178 K CA -0.215 56.094 56.287 0.036 0.000 0.837 178 K CB 1.814 34.335 32.500 0.035 0.000 1.131 178 K HN 0.514 nan 8.250 nan 0.000 0.431 179 G N -0.142 108.681 108.800 0.040 0.000 2.515 179 G HA2 0.110 4.071 3.960 0.001 0.000 0.686 179 G HA3 0.110 4.071 3.960 0.001 0.000 0.686 179 G C 0.278 175.209 174.900 0.052 0.000 1.274 179 G CA -0.441 44.686 45.100 0.045 0.000 0.874 179 G HN 0.575 nan 8.290 nan 0.000 0.631 180 A N -0.291 122.565 122.820 0.060 0.000 1.972 180 A HA 0.196 4.517 4.320 0.001 0.000 0.219 180 A C 2.472 180.118 177.584 0.104 0.000 1.169 180 A CA 2.596 54.679 52.037 0.076 0.000 0.635 180 A CB -0.215 18.834 19.000 0.082 0.000 0.810 180 A HN 1.407 nan 8.150 nan 0.000 0.446 181 L N -0.655 120.627 121.223 0.099 0.000 2.095 181 L HA 0.015 4.356 4.340 0.001 0.000 0.204 181 L C 2.236 179.173 176.870 0.113 0.000 1.080 181 L CA 2.147 57.056 54.840 0.114 0.000 0.759 181 L CB -0.650 41.444 42.059 0.059 0.000 0.914 181 L HN 0.335 nan 8.230 nan 0.000 0.439 182 K N 0.360 120.809 120.400 0.081 0.000 2.032 182 K HA -0.240 4.081 4.320 0.001 0.000 0.209 182 K C 2.217 178.852 176.600 0.059 0.000 1.048 182 K CA 1.889 58.216 56.287 0.067 0.000 0.927 182 K CB -0.302 32.229 32.500 0.051 0.000 0.712 182 K HN 0.207 nan 8.250 nan 0.000 0.441 183 K N 0.080 120.514 120.400 0.056 0.000 2.032 183 K HA -0.114 4.207 4.320 0.001 0.000 0.209 183 K C 2.120 178.744 176.600 0.040 0.000 1.048 183 K CA 1.530 57.842 56.287 0.041 0.000 0.927 183 K CB -0.290 32.235 32.500 0.040 0.000 0.712 183 K HN 0.222 nan 8.250 nan 0.000 0.441 184 L N 0.293 121.567 121.223 0.085 0.000 2.046 184 L HA -0.141 4.200 4.340 0.001 0.000 0.208 184 L C 2.366 179.239 176.870 0.005 0.000 1.077 184 L CA 1.588 56.484 54.840 0.094 0.000 0.747 184 L CB -0.563 41.645 42.059 0.249 0.000 0.896 184 L HN 0.385 nan 8.230 nan 0.000 0.432 185 A N -0.492 122.385 122.820 0.094 0.000 1.902 185 A HA -0.252 4.069 4.320 0.001 0.000 0.217 185 A C 1.805 179.335 177.584 -0.090 0.000 1.181 185 A CA 1.941 54.013 52.037 0.059 0.000 0.623 185 A CB -0.551 18.554 19.000 0.175 0.000 0.818 185 A HN 0.420 nan 8.150 nan 0.000 0.443 186 D N -1.054 119.322 120.400 -0.040 0.000 2.144 186 D HA -0.150 4.491 4.640 0.001 0.000 0.199 186 D C 2.096 178.344 176.300 -0.086 0.000 0.984 186 D CA 1.492 55.462 54.000 -0.050 0.000 0.834 186 D CB -0.214 40.574 40.800 -0.020 0.000 0.955 186 D HN 0.720 nan 8.370 nan 0.000 0.465 187 Q N 0.147 119.885 119.800 -0.103 0.000 2.096 187 Q HA -0.097 4.244 4.340 0.001 0.000 0.197 187 Q C 1.328 177.223 176.000 -0.176 0.000 0.964 187 Q CA 0.915 56.652 55.803 -0.109 0.000 0.838 187 Q CB 0.272 28.964 28.738 -0.077 0.000 0.906 187 Q HN 0.078 nan 8.270 nan 0.000 0.444 188 E N -0.521 119.481 120.200 -0.329 0.000 2.385 188 E HA 0.071 4.422 4.350 0.001 0.000 0.194 188 E C 0.625 176.973 176.600 -0.420 0.000 1.013 188 E CA 0.782 56.905 56.400 -0.461 0.000 0.866 188 E CB 0.674 29.822 29.700 -0.920 0.000 0.832 188 E HN 0.562 nan 8.360 nan 0.000 0.500 189 G N 1.877 110.467 108.800 -0.349 0.000 2.291 189 G HA2 -0.260 3.701 3.960 0.001 0.000 0.271 189 G HA3 -0.260 3.701 3.960 0.001 0.000 0.271 189 G C -0.450 174.384 174.900 -0.110 0.000 1.099 189 G CA -0.010 44.978 45.100 -0.186 0.000 0.919 189 G HN 0.068 nan 8.290 nan 0.000 0.496 190 Y N -0.279 119.992 120.300 -0.049 0.000 2.301 190 Y HA 0.506 5.057 4.550 0.001 0.000 0.328 190 Y C 1.018 176.836 175.900 -0.136 0.000 1.242 190 Y CA -1.365 56.677 58.100 -0.097 0.000 1.323 190 Y CB 0.649 39.082 38.460 -0.044 0.000 1.266 190 Y HN 0.403 nan 8.280 nan 0.000 0.527 191 E N 0.989 121.155 120.200 -0.058 0.000 2.392 191 E HA 0.248 4.599 4.350 0.001 0.000 0.264 191 E C -0.712 175.805 176.600 -0.138 0.000 1.024 191 E CA -0.190 56.124 56.400 -0.143 0.000 0.903 191 E CB 0.537 30.127 29.700 -0.185 0.000 0.963 191 E HN 0.715 nan 8.360 nan 0.000 0.432 192 T N 0.921 115.316 114.554 -0.265 0.000 2.893 192 T HA 0.596 4.947 4.350 0.001 0.000 0.291 192 T C -0.655 173.730 174.700 -0.526 0.000 1.028 192 T CA -0.791 61.183 62.100 -0.211 0.000 0.995 192 T CB 0.610 69.440 68.868 -0.062 0.000 1.051 192 T HN 0.261 nan 8.240 nan 0.000 0.470 193 F N 0.611 120.627 119.950 0.111 0.000 2.598 193 F HA 0.697 5.225 4.527 0.001 0.000 0.327 193 F C 0.108 175.968 175.800 0.100 0.000 1.057 193 F CA -1.259 56.809 58.000 0.113 0.000 0.957 193 F CB 2.063 41.132 39.000 0.115 0.000 1.278 193 F HN 0.648 nan 8.300 nan 0.000 0.484 194 V N 0.298 120.396 119.914 0.308 0.000 2.513 194 V HA 0.611 4.731 4.120 0.001 0.000 0.299 194 V C -0.499 175.695 176.094 0.167 0.000 1.035 194 V CA -0.900 61.518 62.300 0.197 0.000 0.889 194 V CB 1.364 33.288 31.823 0.168 0.000 0.988 194 V HN 0.619 nan 8.190 nan 0.000 0.440 195 I N 5.706 126.337 120.570 0.101 0.000 2.337 195 I HA 0.372 4.543 4.170 0.001 0.000 0.291 195 I C -2.127 173.996 176.117 0.010 0.000 1.046 195 I CA -1.796 59.522 61.300 0.031 0.000 1.324 195 I CB 1.164 39.178 38.000 0.023 0.000 1.409 195 I HN 0.442 nan 8.210 nan 0.000 0.494 196 P HA -0.044 nan 4.420 nan 0.000 0.265 196 P C 0.401 177.692 177.300 -0.015 0.000 1.187 196 P CA 0.055 63.136 63.100 -0.032 0.000 0.766 196 P CB 0.671 32.289 31.700 -0.137 0.000 0.820 197 D N 1.880 122.285 120.400 0.009 0.000 2.123 197 D HA -0.161 4.480 4.640 0.001 0.000 0.196 197 D C 0.887 177.184 176.300 -0.006 0.000 0.992 197 D CA 1.466 55.474 54.000 0.014 0.000 0.833 197 D CB -0.107 40.685 40.800 -0.013 0.000 0.954 197 D HN 0.517 nan 8.370 nan 0.000 0.455 198 N N 0.491 119.142 118.700 -0.081 0.000 2.327 198 N HA 0.057 4.798 4.740 0.001 0.000 0.231 198 N C -0.210 175.297 175.510 -0.006 0.000 1.130 198 N CA -0.002 52.930 53.050 -0.196 0.000 0.845 198 N CB -0.115 38.229 38.487 -0.239 0.000 1.073 198 N HN 0.171 nan 8.380 nan 0.000 0.496 199 I N 0.490 121.094 120.570 0.057 0.000 2.382 199 I HA 0.369 4.540 4.170 0.001 0.000 0.285 199 I C 0.668 176.739 176.117 -0.076 0.000 1.007 199 I CA -1.169 60.120 61.300 -0.019 0.000 1.142 199 I CB 1.550 39.452 38.000 -0.163 0.000 1.289 199 I HN 0.067 nan 8.210 nan 0.000 0.453 200 G N 3.739 112.424 108.800 -0.192 0.000 2.554 200 G HA2 0.225 4.186 3.960 0.001 0.000 0.238 200 G HA3 0.225 4.186 3.960 0.001 0.000 0.238 200 G C 0.776 175.408 174.900 -0.446 0.000 1.259 200 G CA -0.410 44.472 45.100 -0.363 0.000 0.843 200 G HN 0.826 nan 8.290 nan 0.000 0.582 201 G N 0.263 108.876 108.800 -0.312 0.000 2.595 201 G HA2 0.301 4.262 3.960 0.001 0.000 0.287 201 G HA3 0.301 4.262 3.960 0.001 0.000 0.287 201 G C 0.873 175.688 174.900 -0.141 0.000 0.660 201 G CA 0.065 45.055 45.100 -0.184 0.000 2.101 201 G HN 0.788 nan 8.290 nan 0.000 0.529 202 R N 0.335 120.768 120.500 -0.113 0.000 4.548 202 R HA 0.006 4.347 4.340 0.001 0.000 0.077 202 R C -0.416 176.006 176.300 0.203 0.000 0.695 202 R CA -0.662 55.514 56.100 0.126 0.000 1.570 202 R CB 0.241 30.742 30.300 0.336 0.000 1.517 202 R HN 0.208 nan 8.270 nan 0.000 0.411 203 Y N 4.083 124.391 120.300 0.014 0.000 2.810 203 Y HA -0.071 4.480 4.550 0.002 0.000 0.332 203 Y C 1.847 177.794 175.900 0.078 0.000 1.243 203 Y CA -0.075 58.063 58.100 0.064 0.000 1.537 203 Y CB 0.287 38.771 38.460 0.040 0.000 1.265 203 Y HN 0.335 nan 8.280 nan 0.000 0.572 204 S N -0.089 115.791 115.700 0.300 0.000 2.496 204 S HA -0.026 4.445 4.470 0.001 0.000 0.224 204 S C 1.162 175.870 174.600 0.180 0.000 0.996 204 S CA 0.467 58.787 58.200 0.200 0.000 0.927 204 S CB -0.602 62.692 63.200 0.157 0.000 0.774 204 S HN 0.480 nan 8.310 nan 0.000 0.524 205 V N -0.648 119.407 119.914 0.236 0.000 3.620 205 V HA 0.361 4.482 4.120 0.001 0.000 0.286 205 V C 0.570 176.941 176.094 0.461 0.000 1.288 205 V CA -0.351 62.139 62.300 0.316 0.000 1.178 205 V CB -1.377 30.674 31.823 0.379 0.000 0.986 205 V HN 0.187 nan 8.190 nan 0.000 0.431 206 L N 0.463 121.831 121.223 0.241 0.000 2.600 206 L HA 0.370 4.711 4.340 0.001 0.000 0.221 206 L C 2.073 179.065 176.870 0.203 0.000 1.197 206 L CA 0.924 55.896 54.840 0.221 0.000 0.838 206 L CB -0.056 41.995 42.059 -0.014 0.000 1.474 206 L HN 0.184 nan 8.230 nan 0.000 0.514 207 T N -0.166 114.486 114.554 0.163 0.000 3.051 207 T HA 0.014 4.365 4.350 0.001 0.000 0.269 207 T C 0.709 175.401 174.700 -0.013 0.000 1.127 207 T CA 0.822 62.921 62.100 -0.003 0.000 1.107 207 T CB -0.302 68.539 68.868 -0.044 0.000 0.898 207 T HN 0.512 nan 8.240 nan 0.000 0.517 208 A N 3.143 125.993 122.820 0.050 0.000 2.915 208 A HA 0.580 4.901 4.320 0.001 0.000 0.292 208 A C 1.187 178.812 177.584 0.069 0.000 1.632 208 A CA -0.565 51.507 52.037 0.058 0.000 1.337 208 A CB -1.118 17.915 19.000 0.055 0.000 1.111 208 A HN 0.642 nan 8.150 nan 0.000 0.569 209 V N 0.525 120.470 119.914 0.052 0.000 0.757 209 V HA -0.168 3.953 4.120 0.001 0.000 0.093 209 V C 1.843 177.955 176.094 0.030 0.000 0.851 209 V CA 1.048 63.375 62.300 0.046 0.000 3.053 209 V CB -1.511 30.374 31.823 0.102 0.000 0.311 209 V HN 2.754 nan 8.190 nan 0.000 0.092 210 G N -1.530 107.287 108.800 0.028 0.000 2.686 210 G HA2 -0.278 3.683 3.960 0.001 0.000 0.329 210 G HA3 -0.278 3.683 3.960 0.001 0.000 0.329 210 G C 0.493 175.366 174.900 -0.044 0.000 1.187 210 G CA 1.456 46.562 45.100 0.010 0.000 0.965 210 G HN 1.761 nan 8.290 nan 0.000 0.549 211 L N 0.162 121.361 121.223 -0.039 0.000 1.989 211 L HA 0.050 4.391 4.340 0.001 0.000 0.211 211 L C 2.926 179.672 176.870 -0.206 0.000 1.071 211 L CA 2.728 57.503 54.840 -0.109 0.000 0.749 211 L CB -1.168 40.841 42.059 -0.082 0.000 0.890 211 L HN 0.616 nan 8.230 nan 0.000 0.431 212 L N -0.094 120.974 121.223 -0.258 0.000 2.005 212 L HA -0.071 4.270 4.340 0.001 0.000 0.207 212 L C -0.526 176.197 176.870 -0.244 0.000 1.072 212 L CA 1.949 56.588 54.840 -0.335 0.000 0.744 212 L CB -1.832 39.942 42.059 -0.474 0.000 0.895 212 L HN 0.139 nan 8.230 nan 0.000 0.433 213 P HA -0.136 nan 4.420 nan 0.000 0.215 213 P C 2.119 179.327 177.300 -0.154 0.000 1.153 213 P CA 1.705 64.716 63.100 -0.149 0.000 0.853 213 P CB -0.064 31.594 31.700 -0.069 0.000 0.788 214 I N -0.742 119.739 120.570 -0.148 0.000 2.264 214 I HA -0.256 3.914 4.170 0.001 0.000 0.248 214 I C 2.256 178.275 176.117 -0.163 0.000 1.111 214 I CA 1.579 62.779 61.300 -0.166 0.000 1.382 214 I CB -0.728 37.172 38.000 -0.166 0.000 1.060 214 I HN -0.072 nan 8.210 nan 0.000 0.418 215 A N 0.199 122.915 122.820 -0.174 0.000 1.968 215 A HA -0.075 4.246 4.320 0.001 0.000 0.217 215 A C 2.390 179.886 177.584 -0.146 0.000 1.169 215 A CA 1.031 52.969 52.037 -0.166 0.000 0.638 215 A CB -0.701 18.174 19.000 -0.209 0.000 0.812 215 A HN 0.226 nan 8.150 nan 0.000 0.446 216 V N -0.060 119.757 119.914 -0.161 0.000 2.490 216 V HA -0.225 3.896 4.120 0.001 0.000 0.250 216 V C 2.866 178.903 176.094 -0.095 0.000 1.061 216 V CA 1.741 63.958 62.300 -0.139 0.000 1.064 216 V CB -0.978 30.747 31.823 -0.164 0.000 0.670 216 V HN 0.581 nan 8.190 nan 0.000 0.461 217 A N -0.607 122.143 122.820 -0.117 0.000 2.209 217 A HA 0.304 4.625 4.320 0.001 0.000 0.212 217 A C 1.967 179.532 177.584 -0.032 0.000 1.158 217 A CA 1.210 53.185 52.037 -0.104 0.000 0.742 217 A CB -0.548 18.310 19.000 -0.235 0.000 0.790 217 A HN 1.241 nan 8.150 nan 0.000 0.472 218 G N -2.343 106.425 108.800 -0.054 0.000 2.144 218 G HA2 -0.131 3.830 3.960 0.001 0.000 0.218 218 G HA3 -0.131 3.830 3.960 0.001 0.000 0.218 218 G C -0.205 174.668 174.900 -0.045 0.000 0.988 218 G CA 0.053 45.133 45.100 -0.033 0.000 0.659 218 G HN 0.267 nan 8.290 nan 0.000 0.522 219 L N 0.950 122.128 121.223 -0.076 0.000 2.357 219 L HA 0.515 4.856 4.340 0.001 0.000 0.273 219 L C 0.527 177.361 176.870 -0.060 0.000 1.080 219 L CA -1.251 53.542 54.840 -0.077 0.000 0.803 219 L CB 1.166 43.150 42.059 -0.126 0.000 1.174 219 L HN 0.222 nan 8.230 nan 0.000 0.443 220 N N 2.575 121.258 118.700 -0.028 0.000 2.415 220 N HA 0.074 4.815 4.740 0.001 0.000 0.250 220 N C 0.925 176.450 175.510 0.025 0.000 1.127 220 N CA -0.113 52.940 53.050 0.004 0.000 0.945 220 N CB 0.372 38.877 38.487 0.030 0.000 1.196 220 N HN 0.589 nan 8.380 nan 0.000 0.499 221 I N -0.352 120.225 120.570 0.012 0.000 3.251 221 I HA 0.071 4.242 4.170 0.001 0.000 0.277 221 I C 0.827 177.092 176.117 0.247 0.000 1.268 221 I CA 0.455 61.785 61.300 0.051 0.000 1.449 221 I CB 0.164 38.105 38.000 -0.099 0.000 1.083 221 I HN 0.185 nan 8.210 nan 0.000 0.464 222 D N 1.926 122.487 120.400 0.268 0.000 2.123 222 D HA -0.167 4.474 4.640 0.001 0.000 0.200 222 D C 2.122 178.511 176.300 0.148 0.000 0.976 222 D CA 1.086 55.257 54.000 0.286 0.000 0.831 222 D CB -0.052 40.881 40.800 0.222 0.000 0.974 222 D HN 0.412 nan 8.370 nan 0.000 0.469 223 R N 0.540 121.125 120.500 0.143 0.000 2.096 223 R HA -0.054 4.287 4.340 0.001 0.000 0.235 223 R C 2.341 178.739 176.300 0.162 0.000 1.127 223 R CA 0.787 56.991 56.100 0.173 0.000 0.968 223 R CB -0.124 30.269 30.300 0.155 0.000 0.861 223 R HN 0.102 nan 8.270 nan 0.000 0.440 224 M N -0.435 119.232 119.600 0.112 0.000 2.200 224 M HA -0.142 4.338 4.480 0.001 0.000 0.265 224 M C 1.695 178.006 176.300 0.018 0.000 1.066 224 M CA 1.321 56.670 55.300 0.082 0.000 1.127 224 M CB 0.145 32.805 32.600 0.100 0.000 1.379 224 M HN 0.181 nan 8.290 nan 0.000 0.420 225 M N 0.184 119.786 119.600 0.003 0.000 2.159 225 M HA -0.185 4.296 4.480 0.001 0.000 0.263 225 M C 1.762 177.994 176.300 -0.114 0.000 1.063 225 M CA 1.738 56.967 55.300 -0.119 0.000 1.110 225 M CB -1.291 31.104 32.600 -0.343 0.000 1.374 225 M HN 0.352 nan 8.290 nan 0.000 0.411 226 E N -0.217 119.955 120.200 -0.046 0.000 2.038 226 E HA -0.163 4.188 4.350 0.001 0.000 0.195 226 E C 2.070 178.535 176.600 -0.224 0.000 1.000 226 E CA 1.330 57.730 56.400 0.001 0.000 0.803 226 E CB -0.382 29.445 29.700 0.212 0.000 0.750 226 E HN 0.618 nan 8.360 nan 0.000 0.448 227 G N 0.979 109.425 108.800 -0.591 0.000 2.421 227 G HA2 -0.282 3.679 3.960 0.001 0.000 0.216 227 G HA3 -0.282 3.679 3.960 0.001 0.000 0.216 227 G C 1.686 176.323 174.900 -0.438 0.000 1.171 227 G CA 0.991 45.414 45.100 -1.128 0.000 0.775 227 G HN 0.364 nan 8.290 nan 0.000 0.543 228 A N 1.171 123.868 122.820 -0.206 0.000 1.908 228 A HA 0.214 4.535 4.320 0.001 0.000 0.218 228 A C 2.812 180.309 177.584 -0.145 0.000 1.181 228 A CA 2.404 54.403 52.037 -0.064 0.000 0.627 228 A CB -0.796 18.230 19.000 0.045 0.000 0.818 228 A HN 0.841 nan 8.150 nan 0.000 0.445 229 A N -1.212 121.531 122.820 -0.128 0.000 1.930 229 A HA -0.041 4.280 4.320 0.001 0.000 0.217 229 A C 2.427 180.009 177.584 -0.002 0.000 1.175 229 A CA 1.939 53.921 52.037 -0.091 0.000 0.627 229 A CB -0.865 18.117 19.000 -0.029 0.000 0.815 229 A HN 0.462 nan 8.150 nan 0.000 0.443 230 S N -0.430 115.257 115.700 -0.021 0.000 2.353 230 S HA -0.114 4.357 4.470 0.001 0.000 0.222 230 S C 2.270 176.839 174.600 -0.051 0.000 1.035 230 S CA 1.590 59.806 58.200 0.027 0.000 1.025 230 S CB -0.451 62.739 63.200 -0.017 0.000 0.902 230 S HN 0.814 nan 8.310 nan 0.000 0.440 231 A N -0.066 122.696 122.820 -0.097 0.000 1.933 231 A HA -0.115 4.206 4.320 0.001 0.000 0.218 231 A C 1.941 179.424 177.584 -0.169 0.000 1.175 231 A CA 1.825 53.832 52.037 -0.050 0.000 0.628 231 A CB -1.093 18.084 19.000 0.295 0.000 0.814 231 A HN 0.748 nan 8.150 nan 0.000 0.444 232 Y N 0.246 120.198 120.300 -0.580 0.000 2.114 232 Y HA -0.338 4.213 4.550 0.001 0.000 0.282 232 Y C 2.296 177.998 175.900 -0.331 0.000 1.165 232 Y CA 2.573 60.256 58.100 -0.695 0.000 1.148 232 Y CB -0.554 37.463 38.460 -0.739 0.000 0.972 232 Y HN 0.554 nan 8.280 nan 0.000 0.504 233 H N -0.769 118.219 119.070 -0.138 0.000 2.372 233 H HA -0.026 4.531 4.556 0.002 0.000 0.301 233 H C 2.286 177.482 175.328 -0.219 0.000 1.065 233 H CA 1.410 57.370 56.048 -0.146 0.000 1.364 233 H CB -0.055 29.708 29.762 0.002 0.000 1.406 233 H HN 0.219 nan 8.280 nan 0.000 0.521 234 K N 0.264 120.549 120.400 -0.191 0.000 2.063 234 K HA -0.171 4.150 4.320 0.001 0.000 0.208 234 K C 0.519 176.879 176.600 -0.401 0.000 1.048 234 K CA 1.440 57.502 56.287 -0.376 0.000 0.928 234 K CB 0.072 32.167 32.500 -0.675 0.000 0.713 234 K HN 0.303 nan 8.250 nan 0.000 0.442 235 Y N -0.081 120.208 120.300 -0.018 0.000 2.468 235 Y HA 0.164 4.715 4.550 0.002 0.000 0.268 235 Y C 0.271 176.138 175.900 -0.055 0.000 1.177 235 Y CA -0.568 57.507 58.100 -0.042 0.000 1.265 235 Y CB -0.051 38.484 38.460 0.124 0.000 1.103 235 Y HN 0.003 nan 8.280 nan 0.000 0.522 236 N N 2.425 121.094 118.700 -0.052 0.000 3.124 236 N HA 0.013 4.754 4.740 0.001 0.000 0.284 236 N C -1.067 174.429 175.510 -0.024 0.000 1.209 236 N CA 0.123 53.136 53.050 -0.062 0.000 1.149 236 N CB -0.684 37.604 38.487 -0.331 0.000 1.434 236 N HN 0.446 nan 8.380 nan 0.000 0.529 237 N N 1.718 120.409 118.700 -0.015 0.000 2.616 237 N HA 0.240 4.981 4.740 0.001 0.000 0.281 237 N C -2.545 172.813 175.510 -0.253 0.000 1.145 237 N CA -1.413 51.554 53.050 -0.139 0.000 0.919 237 N CB 1.717 40.140 38.487 -0.106 0.000 1.509 237 N HN -0.024 nan 8.380 nan 0.000 0.537 238 P HA 0.008 nan 4.420 nan 0.000 0.237 238 P C -0.562 176.708 177.300 -0.049 0.000 1.178 238 P CA 0.780 63.575 63.100 -0.509 0.000 0.766 238 P CB 0.041 31.442 31.700 -0.500 0.000 0.876 239 D N -0.008 120.384 120.400 -0.014 0.000 2.347 239 D HA 0.039 4.680 4.640 0.001 0.000 0.235 239 D C 1.059 177.433 176.300 0.124 0.000 1.149 239 D CA -0.464 53.568 54.000 0.054 0.000 0.850 239 D CB 0.457 41.273 40.800 0.026 0.000 1.061 239 D HN -0.240 nan 8.370 nan 0.000 0.487 240 L N 4.736 126.070 121.223 0.184 0.000 2.081 240 L HA -0.117 4.224 4.340 0.001 0.000 0.212 240 L C 1.460 178.436 176.870 0.175 0.000 1.080 240 L CA 1.809 56.785 54.840 0.226 0.000 0.754 240 L CB -0.367 41.798 42.059 0.176 0.000 0.893 240 L HN 0.647 nan 8.230 nan 0.000 0.433 241 L N -1.065 120.238 121.223 0.134 0.000 2.395 241 L HA -0.036 4.305 4.340 0.001 0.000 0.218 241 L C 1.908 178.863 176.870 0.141 0.000 1.130 241 L CA 1.177 56.100 54.840 0.140 0.000 0.826 241 L CB -0.769 41.353 42.059 0.105 0.000 0.941 241 L HN 0.515 nan 8.230 nan 0.000 0.451 242 T N -5.524 109.097 114.554 0.111 0.000 3.023 242 T HA 0.039 4.390 4.350 0.001 0.000 0.253 242 T C 0.620 175.386 174.700 0.109 0.000 1.038 242 T CA -0.319 61.841 62.100 0.101 0.000 0.962 242 T CB -0.269 68.635 68.868 0.060 0.000 1.018 242 T HN 0.142 nan 8.240 nan 0.000 0.521 243 N N 1.013 119.768 118.700 0.092 0.000 2.457 243 N HA 0.227 4.968 4.740 0.001 0.000 0.250 243 N C 0.792 176.384 175.510 0.136 0.000 0.982 243 N CA -0.378 52.693 53.050 0.034 0.000 0.941 243 N CB 1.146 39.442 38.487 -0.319 0.000 1.120 243 N HN 0.199 nan 8.380 nan 0.000 0.505 244 E N 0.843 121.202 120.200 0.265 0.000 2.158 244 E HA -0.135 4.216 4.350 0.001 0.000 0.191 244 E C 1.610 178.275 176.600 0.109 0.000 0.982 244 E CA 0.918 57.522 56.400 0.340 0.000 0.823 244 E CB 0.203 30.211 29.700 0.512 0.000 0.766 244 E HN 0.727 nan 8.360 nan 0.000 0.468 245 S N 0.245 115.757 115.700 -0.313 0.000 2.402 245 S HA -0.153 4.318 4.470 0.001 0.000 0.229 245 S C 1.917 176.393 174.600 -0.208 0.000 1.021 245 S CA 0.703 58.394 58.200 -0.849 0.000 0.974 245 S CB -0.682 61.787 63.200 -1.219 0.000 0.800 245 S HN 0.378 nan 8.310 nan 0.000 0.484 246 Y N 2.038 122.242 120.300 -0.160 0.000 2.293 246 Y HA -0.106 4.446 4.550 0.002 0.000 0.291 246 Y C 3.057 178.933 175.900 -0.040 0.000 1.137 246 Y CA 0.806 58.875 58.100 -0.053 0.000 1.202 246 Y CB -0.250 38.236 38.460 0.043 0.000 0.990 246 Y HN 0.379 nan 8.280 nan 0.000 0.537 247 Q N -0.653 119.250 119.800 0.172 0.000 2.084 247 Q HA -0.249 4.092 4.340 0.001 0.000 0.202 247 Q C 1.958 177.979 176.000 0.035 0.000 0.978 247 Q CA 1.733 57.639 55.803 0.172 0.000 0.844 247 Q CB -0.391 28.611 28.738 0.440 0.000 0.898 247 Q HN 0.520 nan 8.270 nan 0.000 0.426 248 Y N 1.143 121.164 120.300 -0.465 0.000 2.114 248 Y HA -0.250 4.301 4.550 0.002 0.000 0.284 248 Y C 2.221 178.009 175.900 -0.187 0.000 1.143 248 Y CA 1.290 59.004 58.100 -0.643 0.000 1.135 248 Y CB -0.798 37.177 38.460 -0.809 0.000 0.980 248 Y HN 0.070 nan 8.280 nan 0.000 0.499 249 A N 0.793 123.437 122.820 -0.293 0.000 1.873 249 A HA -0.200 4.121 4.320 0.001 0.000 0.218 249 A C 2.523 180.003 177.584 -0.174 0.000 1.193 249 A CA 2.715 54.594 52.037 -0.263 0.000 0.629 249 A CB -1.673 17.248 19.000 -0.132 0.000 0.826 249 A HN 0.660 nan 8.150 nan 0.000 0.447 250 A N -0.156 122.616 122.820 -0.079 0.000 1.851 250 A HA -0.088 4.233 4.320 0.001 0.000 0.216 250 A C 2.405 179.970 177.584 -0.031 0.000 1.195 250 A CA 2.988 55.008 52.037 -0.029 0.000 0.622 250 A CB -1.500 17.505 19.000 0.008 0.000 0.831 250 A HN 1.284 nan 8.150 nan 0.000 0.444 251 V N -0.154 119.748 119.914 -0.021 0.000 2.490 251 V HA -0.246 3.875 4.120 0.001 0.000 0.250 251 V C 2.320 178.433 176.094 0.033 0.000 1.061 251 V CA 2.225 64.538 62.300 0.022 0.000 1.064 251 V CB -1.163 30.729 31.823 0.115 0.000 0.670 251 V HN 0.743 nan 8.190 nan 0.000 0.461 252 R N 0.300 120.769 120.500 -0.052 0.000 2.193 252 R HA 0.004 4.344 4.340 0.001 0.000 0.213 252 R C 1.902 178.187 176.300 -0.025 0.000 1.055 252 R CA 1.466 57.527 56.100 -0.066 0.000 0.995 252 R CB -0.802 29.343 30.300 -0.258 0.000 0.893 252 R HN 0.537 nan 8.270 nan 0.000 0.459 253 N N 0.961 119.642 118.700 -0.033 0.000 2.333 253 N HA 0.029 4.770 4.740 0.001 0.000 0.178 253 N C 1.811 177.385 175.510 0.108 0.000 1.018 253 N CA 0.811 53.877 53.050 0.027 0.000 0.882 253 N CB 0.099 38.582 38.487 -0.006 0.000 0.984 253 N HN 0.245 nan 8.380 nan 0.000 0.434 254 I N 0.785 121.401 120.570 0.077 0.000 2.252 254 I HA -0.224 3.946 4.170 0.001 0.000 0.245 254 I C 1.764 177.941 176.117 0.100 0.000 1.102 254 I CA 0.694 62.047 61.300 0.089 0.000 1.385 254 I CB 0.047 38.084 38.000 0.061 0.000 1.064 254 I HN 0.054 nan 8.210 nan 0.000 0.414 255 L N -0.451 120.832 121.223 0.101 0.000 2.156 255 L HA -0.205 4.136 4.340 0.001 0.000 0.208 255 L C 2.335 179.273 176.870 0.114 0.000 1.095 255 L CA 1.685 56.581 54.840 0.094 0.000 0.770 255 L CB -1.470 40.639 42.059 0.084 0.000 0.914 255 L HN 0.271 nan 8.230 nan 0.000 0.439 256 Y N 0.699 121.002 120.300 0.004 0.000 2.165 256 Y HA -0.327 4.224 4.550 0.001 0.000 0.286 256 Y C 2.692 178.597 175.900 0.009 0.000 1.155 256 Y CA 1.636 59.737 58.100 0.001 0.000 1.164 256 Y CB 0.053 38.507 38.460 -0.011 0.000 0.978 256 Y HN 0.044 nan 8.280 nan 0.000 0.513 257 R N 0.332 120.872 120.500 0.067 0.000 2.189 257 R HA -0.072 4.269 4.340 0.001 0.000 0.223 257 R C 1.779 178.052 176.300 -0.046 0.000 1.092 257 R CA 1.229 57.319 56.100 -0.017 0.000 0.989 257 R CB -0.078 30.266 30.300 0.074 0.000 0.876 257 R HN 0.289 nan 8.270 nan 0.000 0.457 258 K N -0.795 119.596 120.400 -0.015 0.000 2.487 258 K HA 0.114 4.435 4.320 0.001 0.000 0.192 258 K C 0.619 177.189 176.600 -0.050 0.000 1.027 258 K CA 0.661 56.942 56.287 -0.010 0.000 1.054 258 K CB 0.675 33.194 32.500 0.030 0.000 0.824 258 K HN 0.365 nan 8.250 nan 0.000 0.510 259 G N 1.578 110.307 108.800 -0.119 0.000 2.148 259 G HA2 -0.172 3.789 3.960 0.001 0.000 0.203 259 G HA3 -0.172 3.789 3.960 0.001 0.000 0.203 259 G C -0.383 174.456 174.900 -0.102 0.000 0.993 259 G CA -0.517 44.499 45.100 -0.139 0.000 0.661 259 G HN 0.011 nan 8.290 nan 0.000 0.518 260 K N 0.553 120.917 120.400 -0.061 0.000 2.322 260 K HA 0.676 4.997 4.320 0.001 0.000 0.283 260 K C 1.120 177.754 176.600 0.057 0.000 1.042 260 K CA 0.336 56.627 56.287 0.006 0.000 0.958 260 K CB 1.483 34.006 32.500 0.039 0.000 0.984 260 K HN 0.480 nan 8.250 nan 0.000 0.473 261 A N 3.502 126.364 122.820 0.069 0.000 2.140 261 A HA 0.248 4.569 4.320 0.001 0.000 0.209 261 A C 0.552 178.241 177.584 0.175 0.000 1.181 261 A CA 0.342 52.448 52.037 0.115 0.000 0.824 261 A CB 0.277 19.303 19.000 0.043 0.000 0.879 261 A HN 0.619 nan 8.150 nan 0.000 0.480 262 I N -0.259 120.402 120.570 0.152 0.000 2.545 262 I HA 0.328 4.499 4.170 0.001 0.000 0.292 262 I C -0.561 175.651 176.117 0.157 0.000 1.040 262 I CA -0.382 61.036 61.300 0.197 0.000 1.068 262 I CB 2.308 40.411 38.000 0.171 0.000 1.251 262 I HN 0.169 nan 8.210 nan 0.000 0.424 263 E N 6.549 126.851 120.200 0.170 0.000 2.165 263 E HA 0.484 4.835 4.350 0.001 0.000 0.266 263 E C -1.523 175.185 176.600 0.180 0.000 0.889 263 E CA -0.674 55.827 56.400 0.168 0.000 0.756 263 E CB 1.433 31.250 29.700 0.195 0.000 1.131 263 E HN 0.522 nan 8.360 nan 0.000 0.411 264 L N 5.267 126.530 121.223 0.067 0.000 2.265 264 L HA 0.285 4.626 4.340 0.001 0.000 0.288 264 L C -0.299 176.432 176.870 -0.231 0.000 1.058 264 L CA -0.718 54.093 54.840 -0.049 0.000 0.809 264 L CB 0.891 42.916 42.059 -0.058 0.000 1.179 264 L HN 0.484 nan 8.230 nan 0.000 0.429 265 L N 5.831 126.752 121.223 -0.503 0.000 2.281 265 L HA 0.433 4.774 4.340 0.001 0.000 0.285 265 L C -0.227 176.352 176.870 -0.485 0.000 1.074 265 L CA 0.040 54.442 54.840 -0.731 0.000 0.817 265 L CB 1.460 42.676 42.059 -1.405 0.000 1.168 265 L HN 0.383 nan 8.230 nan 0.000 0.434 266 V N 4.726 124.405 119.914 -0.392 0.000 2.628 266 V HA 0.785 4.906 4.120 0.001 0.000 0.306 266 V C -0.694 175.243 176.094 -0.262 0.000 1.045 266 V CA -0.394 61.643 62.300 -0.438 0.000 0.905 266 V CB 1.903 33.359 31.823 -0.613 0.000 0.997 266 V HN 1.002 nan 8.190 nan 0.000 0.436 267 N N 3.162 121.708 118.700 -0.257 0.000 2.453 267 N HA 0.495 5.236 4.740 0.001 0.000 0.290 267 N C -0.857 174.615 175.510 -0.062 0.000 1.250 267 N CA -0.741 52.268 53.050 -0.069 0.000 0.815 267 N CB 1.460 39.905 38.487 -0.070 0.000 1.381 267 N HN 0.622 nan 8.380 nan 0.000 0.510 268 Y N -1.709 118.611 120.300 0.033 0.000 2.612 268 Y HA 0.386 4.937 4.550 0.002 0.000 0.250 268 Y C -0.340 175.598 175.900 0.062 0.000 1.175 268 Y CA -0.269 57.894 58.100 0.106 0.000 1.205 268 Y CB 0.818 39.355 38.460 0.127 0.000 1.201 268 Y HN 0.347 nan 8.280 nan 0.000 0.532 269 E N 1.032 121.301 120.200 0.116 0.000 2.241 269 E HA 0.214 4.565 4.350 0.001 0.000 0.263 269 E C -2.098 174.528 176.600 0.043 0.000 0.882 269 E CA -2.006 54.435 56.400 0.068 0.000 0.769 269 E CB 1.844 31.569 29.700 0.041 0.000 1.185 269 E HN -0.027 nan 8.360 nan 0.000 0.415 270 P HA -0.181 nan 4.420 nan 0.000 0.220 270 P C 1.063 178.389 177.300 0.044 0.000 1.144 270 P CA 1.111 64.231 63.100 0.033 0.000 0.800 270 P CB 0.299 32.004 31.700 0.007 0.000 0.772 271 S N -0.831 114.883 115.700 0.023 0.000 2.481 271 S HA 0.007 4.478 4.470 0.001 0.000 0.231 271 S C 1.758 176.398 174.600 0.067 0.000 0.996 271 S CA 0.404 58.618 58.200 0.023 0.000 0.942 271 S CB -1.190 62.001 63.200 -0.015 0.000 0.768 271 S HN 0.144 nan 8.310 nan 0.000 0.520 272 L N 0.685 121.946 121.223 0.064 0.000 2.628 272 L HA 0.270 4.611 4.340 0.001 0.000 0.229 272 L C 2.168 179.063 176.870 0.043 0.000 1.137 272 L CA 0.182 55.057 54.840 0.059 0.000 0.909 272 L CB -0.491 41.583 42.059 0.025 0.000 1.137 272 L HN 0.362 nan 8.230 nan 0.000 0.470 273 H N 0.038 119.098 119.070 -0.016 0.000 2.353 273 H HA -0.273 4.283 4.556 0.001 0.000 0.298 273 H C 1.774 177.000 175.328 -0.170 0.000 1.103 273 H CA 2.284 58.276 56.048 -0.092 0.000 1.293 273 H CB -0.018 29.693 29.762 -0.084 0.000 1.372 273 H HN 0.290 nan 8.280 nan 0.000 0.501 274 Y N -1.120 119.184 120.300 0.006 0.000 2.519 274 Y HA -0.014 4.537 4.550 0.001 0.000 0.287 274 Y C 2.444 178.338 175.900 -0.009 0.000 1.128 274 Y CA 0.606 58.678 58.100 -0.047 0.000 1.282 274 Y CB 0.276 38.708 38.460 -0.048 0.000 1.027 274 Y HN 0.101 nan 8.280 nan 0.000 0.551 275 V N -1.159 118.830 119.914 0.125 0.000 2.469 275 V HA -0.302 3.818 4.120 0.001 0.000 0.251 275 V C 2.142 178.327 176.094 0.151 0.000 1.064 275 V CA 2.186 64.582 62.300 0.160 0.000 1.066 275 V CB -0.666 31.225 31.823 0.112 0.000 0.667 275 V HN 0.338 nan 8.190 nan 0.000 0.461 276 S N -0.700 114.966 115.700 -0.057 0.000 2.368 276 S HA -0.152 4.318 4.470 0.001 0.000 0.224 276 S C 1.962 176.544 174.600 -0.030 0.000 1.029 276 S CA 1.076 59.206 58.200 -0.117 0.000 0.988 276 S CB -0.225 62.785 63.200 -0.316 0.000 0.838 276 S HN 0.607 nan 8.310 nan 0.000 0.462 277 E N 0.331 120.423 120.200 -0.180 0.000 2.047 277 E HA -0.149 4.202 4.350 0.001 0.000 0.191 277 E C 1.659 178.256 176.600 -0.006 0.000 0.987 277 E CA 0.796 57.100 56.400 -0.160 0.000 0.799 277 E CB -0.401 29.111 29.700 -0.313 0.000 0.752 277 E HN 0.729 nan 8.360 nan 0.000 0.449 278 W N 0.854 122.107 121.300 -0.078 0.000 2.335 278 W HA -0.250 4.411 4.660 0.002 0.000 0.311 278 W C 2.249 178.744 176.519 -0.040 0.000 1.213 278 W CA 1.992 59.306 57.345 -0.051 0.000 1.274 278 W CB -0.704 28.752 29.460 -0.008 0.000 1.148 278 W HN 0.214 nan 8.180 nan 0.000 0.498 279 W N 1.764 122.977 121.300 -0.145 0.000 2.363 279 W HA -0.162 4.499 4.660 0.002 0.000 0.296 279 W C 2.229 178.553 176.519 -0.324 0.000 1.212 279 W CA 2.437 59.564 57.345 -0.364 0.000 1.260 279 W CB -0.400 28.879 29.460 -0.301 0.000 1.131 279 W HN -0.215 nan 8.180 nan 0.000 0.530 280 K N 0.022 120.323 120.400 -0.166 0.000 2.026 280 K HA -0.280 4.041 4.320 0.001 0.000 0.208 280 K C 2.214 178.532 176.600 -0.469 0.000 1.048 280 K CA 2.053 58.105 56.287 -0.391 0.000 0.929 280 K CB -0.557 31.823 32.500 -0.199 0.000 0.713 280 K HN 0.291 nan 8.250 nan 0.000 0.439 281 Q N 0.750 120.309 119.800 -0.403 0.000 2.050 281 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 281 Q C 2.098 177.787 176.000 -0.518 0.000 0.980 281 Q CA 1.432 56.999 55.803 -0.392 0.000 0.840 281 Q CB -0.132 28.416 28.738 -0.317 0.000 0.898 281 Q HN 0.224 nan 8.270 nan 0.000 0.424 282 L N -0.059 120.726 121.223 -0.730 0.000 1.970 282 L HA -0.159 4.182 4.340 0.001 0.000 0.212 282 L C 1.941 178.293 176.870 -0.863 0.000 1.071 282 L CA 1.941 56.257 54.840 -0.872 0.000 0.751 282 L CB -0.612 40.711 42.059 -1.227 0.000 0.889 282 L HN 0.301 nan 8.230 nan 0.000 0.432 283 F N -0.600 118.836 119.950 -0.857 0.000 2.187 283 F HA 0.080 4.608 4.527 0.001 0.000 0.295 283 F C 2.406 177.837 175.800 -0.614 0.000 1.091 283 F CA 1.101 58.641 58.000 -0.767 0.000 1.308 283 F CB -1.171 37.228 39.000 -1.001 0.000 1.030 283 F HN 0.175 nan 8.300 nan 0.000 0.487 284 G N -0.611 107.916 108.800 -0.455 0.000 2.418 284 G HA2 -0.241 3.720 3.960 0.001 0.000 0.217 284 G HA3 -0.241 3.720 3.960 0.001 0.000 0.217 284 G C 1.529 176.238 174.900 -0.319 0.000 1.158 284 G CA 0.837 45.708 45.100 -0.381 0.000 0.771 284 G HN 0.341 nan 8.290 nan 0.000 0.545 285 E N -0.051 119.946 120.200 -0.338 0.000 2.216 285 E HA 0.015 4.365 4.350 0.001 0.000 0.192 285 E C 2.737 179.151 176.600 -0.311 0.000 0.988 285 E CA 0.516 56.746 56.400 -0.283 0.000 0.834 285 E CB 0.178 29.721 29.700 -0.261 0.000 0.772 285 E HN 0.370 nan 8.360 nan 0.000 0.479 286 S N 0.471 115.931 115.700 -0.400 0.000 2.387 286 S HA -0.083 4.388 4.470 0.001 0.000 0.226 286 S C 1.451 175.813 174.600 -0.397 0.000 1.026 286 S CA 0.952 58.883 58.200 -0.448 0.000 0.972 286 S CB 0.020 62.860 63.200 -0.599 0.000 0.814 286 S HN 0.269 nan 8.310 nan 0.000 0.477 287 E N 0.017 120.005 120.200 -0.353 0.000 2.434 287 E HA 0.139 4.489 4.350 0.001 0.000 0.207 287 E C 0.997 177.459 176.600 -0.230 0.000 0.929 287 E CA -0.090 56.129 56.400 -0.301 0.000 1.001 287 E CB 0.246 29.765 29.700 -0.301 0.000 1.016 287 E HN 0.348 nan 8.360 nan 0.000 0.502 288 G N 2.343 111.019 108.800 -0.206 0.000 2.924 288 G HA2 0.069 4.029 3.960 0.001 0.000 0.273 288 G HA3 0.069 4.029 3.960 0.001 0.000 0.273 288 G C -0.261 174.570 174.900 -0.114 0.000 0.734 288 G CA 0.292 45.309 45.100 -0.139 0.000 2.065 288 G HN -0.091 nan 8.290 nan 0.000 0.580 289 K N 0.500 120.834 120.400 -0.111 0.000 2.508 289 K HA 0.327 4.648 4.320 0.001 0.000 0.260 289 K C -0.479 176.082 176.600 -0.065 0.000 0.949 289 K CA -0.970 55.261 56.287 -0.093 0.000 0.834 289 K CB 1.970 34.397 32.500 -0.122 0.000 1.365 289 K HN 0.055 nan 8.250 nan 0.000 0.437 290 D N 2.610 122.982 120.400 -0.046 0.000 2.751 290 D HA -0.169 4.472 4.640 0.001 0.000 0.233 290 D C -0.757 175.534 176.300 -0.014 0.000 1.149 290 D CA 1.137 55.119 54.000 -0.030 0.000 0.682 290 D CB -0.772 40.008 40.800 -0.035 0.000 1.068 290 D HN 0.708 nan 8.370 nan 0.000 0.429 291 Q N -2.587 117.207 119.800 -0.010 0.000 2.475 291 Q HA -0.253 4.088 4.340 0.001 0.000 0.280 291 Q C -0.149 175.870 176.000 0.032 0.000 1.234 291 Q CA 1.648 57.456 55.803 0.008 0.000 0.873 291 Q CB -1.160 27.584 28.738 0.009 0.000 1.256 291 Q HN 0.610 nan 8.270 nan 0.000 0.475 292 K N -0.974 119.436 120.400 0.018 0.000 2.331 292 K HA 0.875 5.196 4.320 0.001 0.000 0.238 292 K C 0.106 176.694 176.600 -0.019 0.000 1.058 292 K CA -0.805 55.511 56.287 0.050 0.000 0.871 292 K CB 1.921 34.424 32.500 0.006 0.000 1.292 292 K HN 0.258 nan 8.250 nan 0.000 0.470 293 G N 0.471 109.205 108.800 -0.111 0.000 2.885 293 G HA2 -0.026 3.935 3.960 0.001 0.000 0.685 293 G HA3 -0.026 3.935 3.960 0.001 0.000 0.685 293 G C -1.518 173.303 174.900 -0.132 0.000 1.216 293 G CA -1.172 43.751 45.100 -0.295 0.000 0.790 293 G HN 0.211 nan 8.290 nan 0.000 0.631 294 L N 1.579 122.651 121.223 -0.251 0.000 2.525 294 L HA 0.435 4.776 4.340 0.001 0.000 0.278 294 L C 0.816 177.710 176.870 0.040 0.000 1.218 294 L CA -0.217 54.630 54.840 0.012 0.000 0.878 294 L CB 0.258 42.284 42.059 -0.056 0.000 1.127 294 L HN 0.540 nan 8.230 nan 0.000 0.492 295 F N 6.923 126.860 119.950 -0.022 0.000 2.445 295 F HA 0.394 4.922 4.527 0.001 0.000 0.359 295 F C -1.889 173.885 175.800 -0.043 0.000 1.101 295 F CA -2.018 55.953 58.000 -0.048 0.000 1.177 295 F CB 0.790 39.775 39.000 -0.025 0.000 1.110 295 F HN 0.387 nan 8.300 nan 0.000 0.522 296 P HA 0.382 nan 4.420 nan 0.000 0.287 296 P C -1.323 175.761 177.300 -0.361 0.000 1.294 296 P CA -0.200 62.677 63.100 -0.371 0.000 0.776 296 P CB 1.390 32.708 31.700 -0.637 0.000 0.889 297 A N 2.963 125.796 122.820 0.020 0.000 2.435 297 A HA 0.898 5.219 4.320 0.001 0.000 0.296 297 A C -0.404 177.201 177.584 0.035 0.000 1.147 297 A CA -0.425 51.629 52.037 0.029 0.000 0.775 297 A CB 1.298 20.378 19.000 0.133 0.000 1.340 297 A HN 0.549 nan 8.150 nan 0.000 0.427 298 S N -1.441 114.224 115.700 -0.059 0.000 2.638 298 S HA 0.828 5.299 4.470 0.001 0.000 0.274 298 S C -1.397 173.097 174.600 -0.177 0.000 1.157 298 S CA -0.611 57.482 58.200 -0.177 0.000 0.826 298 S CB 1.384 64.448 63.200 -0.225 0.000 1.139 298 S HN 1.910 nan 8.310 nan 0.000 0.474 299 V N 0.856 120.608 119.914 -0.270 0.000 2.924 299 V HA 0.447 4.568 4.120 0.001 0.000 0.300 299 V C -2.123 173.764 176.094 -0.345 0.000 1.227 299 V CA -0.598 61.544 62.300 -0.263 0.000 0.954 299 V CB 2.238 33.860 31.823 -0.335 0.000 1.055 299 V HN 1.050 nan 8.190 nan 0.000 0.429 300 D N 5.771 126.099 120.400 -0.121 0.000 2.349 300 D HA 0.441 5.082 4.640 0.001 0.000 0.232 300 D C -0.704 175.671 176.300 0.124 0.000 1.071 300 D CA 0.309 54.276 54.000 -0.056 0.000 0.832 300 D CB 1.315 42.146 40.800 0.052 0.000 1.086 300 D HN 0.359 nan 8.370 nan 0.000 0.504 301 F N 0.684 120.477 119.950 -0.262 0.000 2.458 301 F HA 0.163 4.691 4.527 0.002 0.000 0.336 301 F C 1.471 177.103 175.800 -0.279 0.000 1.114 301 F CA -0.700 57.075 58.000 -0.375 0.000 0.987 301 F CB 2.006 40.470 39.000 -0.895 0.000 1.130 301 F HN 0.205 nan 8.300 nan 0.000 0.458 302 T N -3.110 111.481 114.554 0.061 0.000 3.044 302 T HA 0.004 4.354 4.350 0.001 0.000 0.260 302 T C 1.369 176.101 174.700 0.052 0.000 1.019 302 T CA 0.056 62.158 62.100 0.003 0.000 0.921 302 T CB 0.020 68.933 68.868 0.075 0.000 1.053 302 T HN 0.524 nan 8.240 nan 0.000 0.533 303 T N 2.876 117.471 114.554 0.068 0.000 2.624 303 T HA -0.150 4.201 4.350 0.001 0.000 0.268 303 T C 1.195 175.987 174.700 0.153 0.000 1.041 303 T CA 1.863 63.991 62.100 0.047 0.000 1.159 303 T CB -0.456 68.447 68.868 0.058 0.000 0.863 303 T HN 0.392 nan 8.240 nan 0.000 0.434 304 D N 0.659 121.217 120.400 0.264 0.000 2.328 304 D HA 0.187 4.828 4.640 0.001 0.000 0.226 304 D C 1.655 178.115 176.300 0.267 0.000 1.066 304 D CA 0.042 54.229 54.000 0.312 0.000 0.861 304 D CB -0.207 40.803 40.800 0.350 0.000 0.912 304 D HN 0.334 nan 8.370 nan 0.000 0.521 305 L N 0.044 121.240 121.223 -0.045 0.000 2.465 305 L HA -0.064 4.277 4.340 0.001 0.000 0.224 305 L C 1.176 177.988 176.870 -0.097 0.000 1.145 305 L CA 0.897 55.597 54.840 -0.233 0.000 0.834 305 L CB -0.152 41.651 42.059 -0.425 0.000 0.944 305 L HN 0.177 nan 8.230 nan 0.000 0.451 306 H N -1.955 117.099 119.070 -0.028 0.000 2.472 306 H HA 0.228 4.784 4.556 0.001 0.000 0.287 306 H C 0.917 176.265 175.328 0.034 0.000 1.112 306 H CA 0.575 56.626 56.048 0.005 0.000 1.021 306 H CB 0.652 30.417 29.762 0.004 0.000 1.635 306 H HN 0.340 nan 8.280 nan 0.000 0.559 307 S N -0.716 115.065 115.700 0.136 0.000 3.369 307 S HA 0.037 4.508 4.470 0.001 0.000 0.251 307 S C 1.248 175.913 174.600 0.109 0.000 1.093 307 S CA -0.366 57.900 58.200 0.109 0.000 0.952 307 S CB 0.395 63.659 63.200 0.106 0.000 0.965 307 S HN 0.007 nan 8.310 nan 0.000 0.436 308 M N 1.986 121.674 119.600 0.147 0.000 2.337 308 M HA 0.411 4.892 4.480 0.001 0.000 0.256 308 M C 1.965 178.385 176.300 0.199 0.000 1.075 308 M CA 0.843 56.243 55.300 0.167 0.000 1.024 308 M CB -0.726 31.978 32.600 0.174 0.000 1.429 308 M HN 0.541 nan 8.290 nan 0.000 0.497 309 G N 0.603 109.494 108.800 0.152 0.000 2.432 309 G HA2 -0.268 3.693 3.960 0.001 0.000 0.219 309 G HA3 -0.268 3.693 3.960 0.001 0.000 0.219 309 G C 1.390 176.349 174.900 0.099 0.000 1.135 309 G CA 1.054 46.225 45.100 0.118 0.000 0.767 309 G HN 0.442 nan 8.290 nan 0.000 0.550 310 Q N -0.300 119.543 119.800 0.073 0.000 2.061 310 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 310 Q C 2.165 178.199 176.000 0.057 0.000 0.984 310 Q CA 1.687 57.521 55.803 0.051 0.000 0.846 310 Q CB -0.666 28.099 28.738 0.044 0.000 0.902 310 Q HN 0.530 nan 8.270 nan 0.000 0.421 311 Y N -0.465 119.838 120.300 0.004 0.000 2.220 311 Y HA -0.083 4.468 4.550 0.001 0.000 0.291 311 Y C 1.946 177.826 175.900 -0.035 0.000 1.129 311 Y CA 1.444 59.539 58.100 -0.008 0.000 1.161 311 Y CB -0.150 38.312 38.460 0.002 0.000 0.997 311 Y HN 0.024 nan 8.280 nan 0.000 0.522 312 V N 0.352 120.372 119.914 0.177 0.000 2.490 312 V HA -0.290 3.831 4.120 0.001 0.000 0.250 312 V C 2.224 178.204 176.094 -0.190 0.000 1.061 312 V CA 2.159 64.451 62.300 -0.014 0.000 1.064 312 V CB -0.676 31.076 31.823 -0.118 0.000 0.670 312 V HN 0.361 nan 8.190 nan 0.000 0.461 313 Q N 0.302 120.038 119.800 -0.106 0.000 2.137 313 Q HA -0.079 4.262 4.340 0.001 0.000 0.198 313 Q C 1.779 177.737 176.000 -0.070 0.000 0.960 313 Q CA 1.701 57.480 55.803 -0.041 0.000 0.847 313 Q CB 0.126 28.897 28.738 0.054 0.000 0.915 313 Q HN 0.706 nan 8.270 nan 0.000 0.448 314 E N -1.501 118.622 120.200 -0.128 0.000 2.715 314 E HA 0.248 4.599 4.350 0.001 0.000 0.224 314 E C 0.008 176.436 176.600 -0.287 0.000 0.962 314 E CA 0.088 56.396 56.400 -0.154 0.000 1.145 314 E CB 1.095 30.735 29.700 -0.099 0.000 1.083 314 E HN 0.332 nan 8.360 nan 0.000 0.506 315 G N 0.578 109.054 108.800 -0.541 0.000 2.630 315 G HA2 0.234 4.194 3.960 0.001 0.000 0.223 315 G HA3 0.234 4.194 3.960 0.001 0.000 0.223 315 G C 0.113 174.670 174.900 -0.571 0.000 1.434 315 G CA -0.557 43.971 45.100 -0.953 0.000 1.057 315 G HN -0.079 nan 8.290 nan 0.000 0.570 316 R N -0.261 119.942 120.500 -0.495 0.000 2.679 316 R HA 0.153 4.494 4.340 0.001 0.000 0.268 316 R C -0.134 176.113 176.300 -0.089 0.000 1.044 316 R CA -0.259 55.757 56.100 -0.140 0.000 1.105 316 R CB 0.427 30.744 30.300 0.027 0.000 0.989 316 R HN 0.216 nan 8.270 nan 0.000 0.447 317 R N 2.159 122.624 120.500 -0.057 0.000 4.306 317 R HA 0.080 4.421 4.340 0.001 0.000 0.266 317 R C 0.350 176.634 176.300 -0.027 0.000 1.624 317 R CA -0.100 55.972 56.100 -0.047 0.000 1.487 317 R CB -1.114 29.162 30.300 -0.041 0.000 1.441 317 R HN 0.714 nan 8.270 nan 0.000 0.750 318 N N -0.598 118.106 118.700 0.007 0.000 2.351 318 N HA 0.151 4.891 4.740 0.001 0.000 0.254 318 N C -0.544 174.986 175.510 0.033 0.000 1.241 318 N CA -0.272 52.786 53.050 0.013 0.000 0.883 318 N CB 0.591 39.090 38.487 0.021 0.000 1.202 318 N HN 0.016 nan 8.380 nan 0.000 0.512 319 L N 0.552 121.786 121.223 0.018 0.000 2.319 319 L HA 0.682 5.023 4.340 0.001 0.000 0.267 319 L C -0.538 176.328 176.870 -0.007 0.000 1.011 319 L CA -1.292 53.569 54.840 0.035 0.000 0.818 319 L CB 1.870 43.960 42.059 0.051 0.000 1.316 319 L HN 0.023 nan 8.230 nan 0.000 0.432 320 I N 0.225 120.813 120.570 0.030 0.000 2.646 320 I HA 0.397 4.568 4.170 0.001 0.000 0.299 320 I C -0.593 175.558 176.117 0.057 0.000 1.036 320 I CA -0.485 60.834 61.300 0.031 0.000 1.074 320 I CB 2.327 40.372 38.000 0.076 0.000 1.258 320 I HN 0.565 nan 8.210 nan 0.000 0.430 321 E N 2.851 123.094 120.200 0.071 0.000 2.171 321 E HA 0.489 4.840 4.350 0.001 0.000 0.271 321 E C -1.254 175.414 176.600 0.115 0.000 0.916 321 E CA -0.600 55.848 56.400 0.081 0.000 0.774 321 E CB 2.091 31.871 29.700 0.132 0.000 1.128 321 E HN 0.487 nan 8.360 nan 0.000 0.403 322 T N 2.171 116.759 114.554 0.056 0.000 2.791 322 T HA 0.312 4.663 4.350 0.001 0.000 0.288 322 T C -0.466 174.224 174.700 -0.016 0.000 0.999 322 T CA -0.592 61.556 62.100 0.081 0.000 0.952 322 T CB 0.940 69.868 68.868 0.099 0.000 0.938 322 T HN 0.098 nan 8.240 nan 0.000 0.444 323 V N 4.836 124.794 119.914 0.073 0.000 2.394 323 V HA 0.375 4.496 4.120 0.001 0.000 0.282 323 V C 0.198 176.307 176.094 0.026 0.000 1.031 323 V CA -0.911 61.434 62.300 0.074 0.000 0.881 323 V CB 1.432 33.392 31.823 0.230 0.000 0.982 323 V HN 0.767 nan 8.190 nan 0.000 0.451 324 L N 4.981 126.192 121.223 -0.020 0.000 2.283 324 L HA 0.391 4.732 4.340 0.001 0.000 0.287 324 L C -0.433 176.426 176.870 -0.018 0.000 1.073 324 L CA -0.175 54.650 54.840 -0.025 0.000 0.822 324 L CB 0.354 42.386 42.059 -0.045 0.000 1.186 324 L HN 0.727 nan 8.230 nan 0.000 0.436 325 H N 3.067 122.022 119.070 -0.191 0.000 2.539 325 H HA 0.446 5.002 4.556 0.001 0.000 0.332 325 H C -1.149 174.053 175.328 -0.210 0.000 1.031 325 H CA -0.510 55.348 56.048 -0.316 0.000 1.206 325 H CB 1.521 30.988 29.762 -0.493 0.000 1.446 325 H HN 0.192 nan 8.280 nan 0.000 0.496 326 V N 7.365 126.912 119.914 -0.612 0.000 2.347 326 V HA 0.157 4.278 4.120 0.001 0.000 0.280 326 V C 1.071 176.833 176.094 -0.553 0.000 1.021 326 V CA -0.678 61.359 62.300 -0.438 0.000 0.847 326 V CB 1.284 32.973 31.823 -0.222 0.000 0.990 326 V HN 0.873 nan 8.190 nan 0.000 0.444 327 K N 2.714 122.871 120.400 -0.405 0.000 2.002 327 K HA -0.087 4.234 4.320 0.001 0.000 0.209 327 K C 0.954 177.453 176.600 -0.168 0.000 1.048 327 K CA 1.257 57.380 56.287 -0.274 0.000 0.930 327 K CB 0.165 32.587 32.500 -0.130 0.000 0.714 327 K HN 0.471 nan 8.250 nan 0.000 0.438 328 K N 2.019 122.344 120.400 -0.125 0.000 2.235 328 K HA 0.204 4.525 4.320 0.001 0.000 0.266 328 K C -2.601 173.958 176.600 -0.069 0.000 0.980 328 K CA -2.423 53.819 56.287 -0.076 0.000 0.849 328 K CB 1.380 33.848 32.500 -0.052 0.000 1.098 328 K HN -0.165 nan 8.250 nan 0.000 0.445 329 P HA 0.070 nan 4.420 nan 0.000 0.274 329 P C -0.307 176.977 177.300 -0.026 0.000 1.246 329 P CA -0.200 62.878 63.100 -0.037 0.000 0.795 329 P CB 1.033 32.720 31.700 -0.023 0.000 1.006 330 Q N 0.266 120.054 119.800 -0.021 0.000 2.297 330 Q HA 0.170 4.511 4.340 0.001 0.000 0.203 330 Q C 0.890 176.885 176.000 -0.008 0.000 0.931 330 Q CA 0.769 56.564 55.803 -0.014 0.000 0.885 330 Q CB -0.150 28.579 28.738 -0.014 0.000 0.991 330 Q HN 0.598 nan 8.270 nan 0.000 0.498 331 I N -1.143 119.422 120.570 -0.008 0.000 2.582 331 I HA 0.385 4.556 4.170 0.001 0.000 0.292 331 I C -0.997 175.120 176.117 -0.000 0.000 1.066 331 I CA -0.595 60.705 61.300 -0.001 0.000 1.053 331 I CB 2.335 40.337 38.000 0.004 0.000 1.241 331 I HN -0.273 nan 8.210 nan 0.000 0.421 332 E N 6.863 127.064 120.200 0.001 0.000 2.204 332 E HA 0.561 4.912 4.350 0.001 0.000 0.276 332 E C -1.218 175.384 176.600 0.003 0.000 0.974 332 E CA -0.604 55.797 56.400 0.001 0.000 0.815 332 E CB 2.410 32.110 29.700 -0.001 0.000 1.119 332 E HN 0.615 nan 8.360 nan 0.000 0.393 333 L N 1.309 122.534 121.223 0.003 0.000 2.381 333 L HA 0.444 4.785 4.340 0.001 0.000 0.268 333 L C -0.161 176.707 176.870 -0.003 0.000 0.997 333 L CA -0.648 54.193 54.840 0.002 0.000 0.818 333 L CB 2.345 44.407 42.059 0.004 0.000 1.310 333 L HN 0.370 nan 8.230 nan 0.000 0.416 334 T N 2.757 117.308 114.554 -0.006 0.000 2.823 334 T HA 0.553 4.904 4.350 0.001 0.000 0.279 334 T C -0.052 174.638 174.700 -0.018 0.000 0.998 334 T CA -0.398 61.696 62.100 -0.011 0.000 0.994 334 T CB 1.565 70.428 68.868 -0.010 0.000 0.960 334 T HN 0.248 nan 8.240 nan 0.000 0.448 335 I N 4.010 124.563 120.570 -0.029 0.000 2.441 335 I HA 0.188 4.358 4.170 0.001 0.000 0.287 335 I C 0.837 176.932 176.117 -0.038 0.000 1.049 335 I CA -0.616 60.660 61.300 -0.041 0.000 1.381 335 I CB 0.650 38.610 38.000 -0.068 0.000 1.409 335 I HN 0.525 nan 8.210 nan 0.000 0.523 336 Q N 6.680 126.461 119.800 -0.032 0.000 2.222 336 Q HA 0.345 4.686 4.340 0.001 0.000 0.252 336 Q C -0.490 175.494 176.000 -0.027 0.000 0.926 336 Q CA -0.699 55.090 55.803 -0.024 0.000 0.899 336 Q CB 1.883 30.612 28.738 -0.016 0.000 1.250 336 Q HN 0.575 nan 8.270 nan 0.000 0.441 337 E N 1.494 121.682 120.200 -0.020 0.000 2.384 337 E HA -0.009 4.342 4.350 0.001 0.000 0.266 337 E C -1.210 175.384 176.600 -0.010 0.000 1.012 337 E CA 0.049 56.440 56.400 -0.015 0.000 0.901 337 E CB 0.628 30.324 29.700 -0.006 0.000 0.967 337 E HN 0.633 nan 8.360 nan 0.000 0.435 338 D N 4.408 124.803 120.400 -0.008 0.000 2.256 338 D HA 0.213 4.854 4.640 0.001 0.000 0.240 338 D C -1.936 174.366 176.300 0.004 0.000 1.062 338 D CA -2.080 51.918 54.000 -0.003 0.000 0.832 338 D CB 1.606 42.404 40.800 -0.003 0.000 1.135 338 D HN 0.176 nan 8.370 nan 0.000 0.484 339 P HA -0.101 nan 4.420 nan 0.000 0.216 339 P C 0.391 177.697 177.300 0.009 0.000 1.153 339 P CA 1.111 64.215 63.100 0.006 0.000 0.848 339 P CB 0.270 31.973 31.700 0.005 0.000 0.787 340 E N -1.262 118.943 120.200 0.009 0.000 2.112 340 E HA -0.086 4.265 4.350 0.001 0.000 0.190 340 E C 0.679 177.288 176.600 0.015 0.000 0.979 340 E CA 0.406 56.813 56.400 0.011 0.000 0.814 340 E CB -0.899 28.807 29.700 0.010 0.000 0.762 340 E HN 0.080 nan 8.360 nan 0.000 0.460 341 N N 0.079 118.789 118.700 0.016 0.000 2.714 341 N HA -0.223 4.518 4.740 0.001 0.000 0.252 341 N C 0.028 175.555 175.510 0.028 0.000 1.014 341 N CA 0.330 53.394 53.050 0.022 0.000 0.735 341 N CB -1.095 37.410 38.487 0.030 0.000 0.924 341 N HN 0.270 nan 8.380 nan 0.000 0.540 342 I N -0.522 120.061 120.570 0.023 0.000 2.614 342 I HA -0.206 3.964 4.170 0.001 0.000 0.258 342 I C 1.557 177.693 176.117 0.031 0.000 1.189 342 I CA 1.322 62.637 61.300 0.024 0.000 1.462 342 I CB -0.275 37.736 38.000 0.019 0.000 1.092 342 I HN 0.385 nan 8.210 nan 0.000 0.442 343 D N 0.565 120.985 120.400 0.032 0.000 2.347 343 D HA -0.001 4.640 4.640 0.001 0.000 0.213 343 D C 1.612 177.953 176.300 0.067 0.000 0.985 343 D CA 0.786 54.810 54.000 0.040 0.000 0.879 343 D CB -0.341 40.475 40.800 0.027 0.000 0.919 343 D HN 0.281 nan 8.370 nan 0.000 0.526 344 G N 0.288 109.135 108.800 0.077 0.000 2.160 344 G HA2 -0.277 3.684 3.960 0.001 0.000 0.251 344 G HA3 -0.277 3.684 3.960 0.001 0.000 0.251 344 G C 0.510 175.539 174.900 0.215 0.000 1.008 344 G CA 0.465 45.645 45.100 0.132 0.000 0.724 344 G HN 0.369 nan 8.290 nan 0.000 0.514 345 L N 0.086 121.359 121.223 0.083 0.000 2.640 345 L HA 0.373 4.714 4.340 0.001 0.000 0.230 345 L C 1.907 178.644 176.870 -0.222 0.000 1.123 345 L CA 0.375 55.160 54.840 -0.092 0.000 0.900 345 L CB 0.079 42.069 42.059 -0.115 0.000 1.146 345 L HN 0.175 nan 8.230 nan 0.000 0.484 346 N N -0.226 118.458 118.700 -0.027 0.000 2.453 346 N HA -0.194 4.547 4.740 0.001 0.000 0.183 346 N C 1.660 177.160 175.510 -0.017 0.000 1.041 346 N CA 0.884 53.918 53.050 -0.028 0.000 0.900 346 N CB -0.178 38.329 38.487 0.033 0.000 0.961 346 N HN 0.518 nan 8.380 nan 0.000 0.443 347 F N -1.405 118.549 119.950 0.006 0.000 2.641 347 F HA 0.070 4.598 4.527 0.001 0.000 0.298 347 F C 1.309 177.113 175.800 0.006 0.000 1.146 347 F CA 0.396 58.399 58.000 0.004 0.000 1.464 347 F CB -0.196 38.806 39.000 0.003 0.000 1.101 347 F HN -0.115 nan 8.300 nan 0.000 0.585 348 L N 0.956 121.815 121.223 -0.607 0.000 2.463 348 L HA 0.432 4.773 4.340 0.001 0.000 0.219 348 L C 1.518 178.271 176.870 -0.194 0.000 1.088 348 L CA -0.217 54.355 54.840 -0.447 0.000 0.849 348 L CB -1.222 40.485 42.059 -0.586 0.000 1.012 348 L HN 0.208 nan 8.230 nan 0.000 0.468 349 A N -0.487 122.247 122.820 -0.143 0.000 2.546 349 A HA 0.401 4.722 4.320 0.001 0.000 0.243 349 A C 1.515 179.074 177.584 -0.043 0.000 1.063 349 A CA 0.862 52.854 52.037 -0.075 0.000 0.757 349 A CB -0.521 18.451 19.000 -0.047 0.000 0.991 349 A HN 0.750 nan 8.150 nan 0.000 0.503 350 G N 1.807 110.586 108.800 -0.034 0.000 2.213 350 G HA2 -0.209 3.752 3.960 0.001 0.000 0.236 350 G HA3 -0.209 3.752 3.960 0.001 0.000 0.236 350 G C 0.293 175.183 174.900 -0.018 0.000 0.991 350 G CA 0.539 45.627 45.100 -0.019 0.000 0.629 350 G HN 0.856 nan 8.290 nan 0.000 0.517 351 K N 1.595 121.978 120.400 -0.028 0.000 2.118 351 K HA 0.573 4.894 4.320 0.001 0.000 0.264 351 K C 0.920 177.508 176.600 -0.020 0.000 1.000 351 K CA 0.166 56.441 56.287 -0.021 0.000 0.929 351 K CB 0.990 33.473 32.500 -0.028 0.000 1.021 351 K HN 0.312 nan 8.250 nan 0.000 0.463 352 T N -0.738 113.811 114.554 -0.009 0.000 2.882 352 T HA 0.138 4.489 4.350 0.001 0.000 0.287 352 T C 1.190 175.888 174.700 -0.002 0.000 1.014 352 T CA -0.725 61.372 62.100 -0.005 0.000 1.049 352 T CB 0.588 69.456 68.868 0.000 0.000 1.001 352 T HN 0.318 nan 8.240 nan 0.000 0.525 353 L N 0.895 122.119 121.223 0.002 0.000 2.131 353 L HA 0.011 4.352 4.340 0.001 0.000 0.210 353 L C 2.388 179.273 176.870 0.026 0.000 1.092 353 L CA 1.741 56.587 54.840 0.011 0.000 0.759 353 L CB -0.907 41.161 42.059 0.014 0.000 0.903 353 L HN 0.953 nan 8.230 nan 0.000 0.435 354 D N -0.914 119.499 120.400 0.022 0.000 2.104 354 D HA -0.242 4.399 4.640 0.001 0.000 0.194 354 D C 2.122 178.445 176.300 0.038 0.000 0.994 354 D CA 1.130 55.147 54.000 0.028 0.000 0.830 354 D CB 0.025 40.833 40.800 0.012 0.000 0.959 354 D HN 0.174 nan 8.370 nan 0.000 0.452 355 E N 0.003 120.220 120.200 0.028 0.000 2.070 355 E HA -0.165 4.186 4.350 0.001 0.000 0.197 355 E C 2.320 178.945 176.600 0.041 0.000 1.004 355 E CA 1.062 57.481 56.400 0.032 0.000 0.805 355 E CB -0.339 29.372 29.700 0.019 0.000 0.744 355 E HN 0.273 nan 8.360 nan 0.000 0.451 356 V N 1.598 121.532 119.914 0.033 0.000 2.343 356 V HA -0.239 3.882 4.120 0.001 0.000 0.247 356 V C 2.365 178.503 176.094 0.072 0.000 1.051 356 V CA 1.964 64.288 62.300 0.041 0.000 1.036 356 V CB -0.705 31.130 31.823 0.020 0.000 0.654 356 V HN 0.341 nan 8.190 nan 0.000 0.451 357 N N -0.289 118.462 118.700 0.086 0.000 2.244 357 N HA -0.185 4.556 4.740 0.001 0.000 0.183 357 N C 1.835 177.408 175.510 0.104 0.000 1.016 357 N CA 0.789 53.920 53.050 0.135 0.000 0.866 357 N CB 0.101 38.672 38.487 0.140 0.000 0.980 357 N HN 0.275 nan 8.380 nan 0.000 0.430 358 K N 1.208 121.665 120.400 0.095 0.000 2.103 358 K HA 0.013 4.334 4.320 0.001 0.000 0.204 358 K C 1.743 178.405 176.600 0.103 0.000 1.052 358 K CA 0.963 57.335 56.287 0.142 0.000 0.945 358 K CB 0.051 32.633 32.500 0.137 0.000 0.722 358 K HN 0.003 nan 8.250 nan 0.000 0.443 359 K N 0.016 120.448 120.400 0.053 0.000 2.228 359 K HA 0.123 4.444 4.320 0.001 0.000 0.202 359 K C 1.946 178.539 176.600 -0.012 0.000 1.051 359 K CA 1.028 57.319 56.287 0.006 0.000 0.960 359 K CB -0.317 32.200 32.500 0.027 0.000 0.743 359 K HN 0.120 nan 8.250 nan 0.000 0.458 360 A N 0.902 123.749 122.820 0.045 0.000 1.933 360 A HA -0.159 4.162 4.320 0.001 0.000 0.218 360 A C 2.050 179.662 177.584 0.047 0.000 1.175 360 A CA 1.197 53.282 52.037 0.081 0.000 0.628 360 A CB -0.632 18.485 19.000 0.194 0.000 0.814 360 A HN 0.310 nan 8.150 nan 0.000 0.444 361 F N 0.943 120.750 119.950 -0.239 0.000 2.075 361 F HA -0.173 4.355 4.527 0.001 0.000 0.297 361 F C 2.310 177.956 175.800 -0.256 0.000 1.113 361 F CA 2.163 59.828 58.000 -0.559 0.000 1.218 361 F CB -0.767 37.682 39.000 -0.918 0.000 0.984 361 F HN 0.330 nan 8.300 nan 0.000 0.472 362 Q N 0.191 119.505 119.800 -0.809 0.000 2.079 362 Q HA -0.040 4.301 4.340 0.001 0.000 0.200 362 Q C 2.563 178.314 176.000 -0.416 0.000 0.974 362 Q CA 1.263 56.608 55.803 -0.763 0.000 0.840 362 Q CB -0.897 27.578 28.738 -0.438 0.000 0.898 362 Q HN 0.601 nan 8.270 nan 0.000 0.430 363 G N 0.517 109.168 108.800 -0.249 0.000 2.440 363 G HA2 -0.275 3.686 3.960 0.001 0.000 0.218 363 G HA3 -0.275 3.686 3.960 0.001 0.000 0.218 363 G C 1.397 176.185 174.900 -0.187 0.000 1.154 363 G CA 1.447 46.448 45.100 -0.166 0.000 0.767 363 G HN 0.267 nan 8.290 nan 0.000 0.552 364 T N 0.961 115.391 114.554 -0.207 0.000 2.777 364 T HA -0.102 4.249 4.350 0.001 0.000 0.266 364 T C 2.272 176.757 174.700 -0.358 0.000 1.040 364 T CA 1.132 63.054 62.100 -0.297 0.000 1.141 364 T CB -0.227 68.544 68.868 -0.161 0.000 0.868 364 T HN 0.171 nan 8.240 nan 0.000 0.444 365 L N 0.907 121.962 121.223 -0.280 0.000 1.989 365 L HA -0.088 4.253 4.340 0.001 0.000 0.211 365 L C 2.030 178.840 176.870 -0.100 0.000 1.071 365 L CA 1.659 56.388 54.840 -0.186 0.000 0.749 365 L CB -0.654 41.179 42.059 -0.376 0.000 0.890 365 L HN 0.103 nan 8.230 nan 0.000 0.431 366 L N -0.045 121.094 121.223 -0.141 0.000 2.083 366 L HA -0.111 4.230 4.340 0.001 0.000 0.209 366 L C 2.729 179.589 176.870 -0.017 0.000 1.083 366 L CA 1.927 56.726 54.840 -0.069 0.000 0.752 366 L CB -1.856 40.148 42.059 -0.092 0.000 0.899 366 L HN 0.415 nan 8.230 nan 0.000 0.433 367 A N -1.492 121.298 122.820 -0.050 0.000 1.877 367 A HA -0.222 4.099 4.320 0.001 0.000 0.216 367 A C 2.216 179.885 177.584 0.141 0.000 1.186 367 A CA 1.610 53.652 52.037 0.008 0.000 0.620 367 A CB -0.832 18.140 19.000 -0.047 0.000 0.822 367 A HN 0.563 nan 8.150 nan 0.000 0.443 368 H N -1.297 117.807 119.070 0.057 0.000 2.357 368 H HA -0.069 4.488 4.556 0.002 0.000 0.301 368 H C 2.185 177.582 175.328 0.114 0.000 1.082 368 H CA 0.898 56.997 56.048 0.084 0.000 1.342 368 H CB 0.041 29.870 29.762 0.112 0.000 1.389 368 H HN 0.285 nan 8.280 nan 0.000 0.511 369 V N 1.381 121.459 119.914 0.275 0.000 2.252 369 V HA -0.292 3.829 4.120 0.001 0.000 0.249 369 V C 1.674 177.947 176.094 0.297 0.000 1.056 369 V CA 2.160 64.657 62.300 0.328 0.000 1.022 369 V CB -0.380 31.582 31.823 0.231 0.000 0.641 369 V HN 0.462 nan 8.190 nan 0.000 0.445 370 D N 0.512 121.011 120.400 0.164 0.000 2.182 370 D HA -0.103 4.537 4.640 0.001 0.000 0.201 370 D C 2.058 178.433 176.300 0.125 0.000 0.986 370 D CA 1.460 55.526 54.000 0.111 0.000 0.847 370 D CB -0.497 40.339 40.800 0.060 0.000 0.942 370 D HN 0.508 nan 8.370 nan 0.000 0.467 371 G N -1.103 107.781 108.800 0.140 0.000 2.813 371 G HA2 0.250 4.210 3.960 0.001 0.000 0.209 371 G HA3 0.250 4.210 3.960 0.001 0.000 0.209 371 G C 1.118 176.079 174.900 0.101 0.000 1.150 371 G CA 0.473 45.633 45.100 0.100 0.000 0.785 371 G HN 0.463 nan 8.290 nan 0.000 0.535 372 G N -1.433 107.482 108.800 0.193 0.000 2.138 372 G HA2 -0.160 3.801 3.960 0.001 0.000 0.193 372 G HA3 -0.160 3.801 3.960 0.001 0.000 0.193 372 G C -0.076 174.741 174.900 -0.139 0.000 0.998 372 G CA -0.080 45.134 45.100 0.190 0.000 0.668 372 G HN 0.752 nan 8.290 nan 0.000 0.516 373 V N 1.426 121.275 119.914 -0.108 0.000 2.328 373 V HA 0.438 4.559 4.120 0.001 0.000 0.278 373 V C -1.793 174.114 176.094 -0.312 0.000 1.021 373 V CA -1.931 60.233 62.300 -0.226 0.000 0.838 373 V CB 1.515 33.295 31.823 -0.071 0.000 0.999 373 V HN 0.115 nan 8.190 nan 0.000 0.447 374 P HA 0.140 nan 4.420 nan 0.000 0.264 374 P C -0.676 176.644 177.300 0.034 0.000 1.193 374 P CA 0.135 63.059 63.100 -0.294 0.000 0.763 374 P CB 0.369 31.899 31.700 -0.285 0.000 0.810 375 N N 2.405 121.206 118.700 0.169 0.000 2.407 375 N HA 0.396 5.137 4.740 0.001 0.000 0.277 375 N C -1.216 174.402 175.510 0.180 0.000 0.995 375 N CA -0.474 52.682 53.050 0.176 0.000 0.903 375 N CB 0.552 39.150 38.487 0.183 0.000 1.218 375 N HN 0.132 nan 8.380 nan 0.000 0.487 376 L N 2.713 124.061 121.223 0.207 0.000 2.334 376 L HA 0.600 4.941 4.340 0.001 0.000 0.275 376 L C -0.222 176.739 176.870 0.151 0.000 1.036 376 L CA -0.615 54.351 54.840 0.210 0.000 0.807 376 L CB 0.983 43.345 42.059 0.505 0.000 1.231 376 L HN 0.510 nan 8.230 nan 0.000 0.438 377 I N 2.300 122.868 120.570 -0.003 0.000 2.439 377 I HA 0.360 4.531 4.170 0.001 0.000 0.285 377 I C -0.759 175.382 176.117 0.040 0.000 1.021 377 I CA -0.637 60.684 61.300 0.034 0.000 1.091 377 I CB 2.031 40.047 38.000 0.026 0.000 1.242 377 I HN 0.104 nan 8.210 nan 0.000 0.439 378 V N 5.818 125.781 119.914 0.082 0.000 2.304 378 V HA 0.290 4.411 4.120 0.001 0.000 0.269 378 V C 0.133 176.177 176.094 -0.083 0.000 1.036 378 V CA -0.522 61.769 62.300 -0.015 0.000 0.840 378 V CB 1.020 32.759 31.823 -0.140 0.000 1.036 378 V HN 0.692 nan 8.190 nan 0.000 0.466 379 E N 4.089 124.238 120.200 -0.084 0.000 2.175 379 E HA 0.590 4.941 4.350 0.001 0.000 0.278 379 E C -1.531 174.995 176.600 -0.124 0.000 0.969 379 E CA -0.741 55.619 56.400 -0.066 0.000 0.796 379 E CB 1.538 31.244 29.700 0.010 0.000 1.104 379 E HN 0.477 nan 8.360 nan 0.000 0.395 380 L N 4.029 125.169 121.223 -0.138 0.000 2.334 380 L HA 0.192 4.533 4.340 0.001 0.000 0.276 380 L C 0.993 177.798 176.870 -0.108 0.000 1.014 380 L CA -0.361 54.409 54.840 -0.117 0.000 0.815 380 L CB 1.562 43.556 42.059 -0.109 0.000 1.268 380 L HN 0.618 nan 8.230 nan 0.000 0.428 381 D N 0.924 121.285 120.400 -0.064 0.000 2.178 381 D HA -0.112 4.528 4.640 0.001 0.000 0.202 381 D C 0.130 176.390 176.300 -0.066 0.000 0.974 381 D CA 0.996 54.961 54.000 -0.058 0.000 0.841 381 D CB 0.282 41.064 40.800 -0.029 0.000 0.953 381 D HN 0.708 nan 8.370 nan 0.000 0.478 382 E N -2.418 117.754 120.200 -0.047 0.000 2.422 382 E HA 0.296 4.647 4.350 0.001 0.000 0.280 382 E C -1.209 175.386 176.600 -0.009 0.000 1.091 382 E CA -0.985 55.391 56.400 -0.040 0.000 0.849 382 E CB 0.678 30.361 29.700 -0.028 0.000 1.353 382 E HN -0.231 nan 8.360 nan 0.000 0.449 383 M N 3.304 122.903 119.600 -0.002 0.000 2.063 383 M HA 0.382 4.863 4.480 0.001 0.000 0.348 383 M C -1.182 175.146 176.300 0.048 0.000 1.180 383 M CA -0.162 55.160 55.300 0.036 0.000 1.059 383 M CB -0.307 32.310 32.600 0.029 0.000 1.544 383 M HN 0.745 nan 8.290 nan 0.000 0.447 384 N N 1.131 119.884 118.700 0.088 0.000 2.972 384 N HA 0.320 5.061 4.740 0.001 0.000 0.262 384 N C -0.151 175.442 175.510 0.138 0.000 1.478 384 N CA -0.689 52.411 53.050 0.084 0.000 0.841 384 N CB 0.574 39.103 38.487 0.070 0.000 1.512 384 N HN 0.229 nan 8.380 nan 0.000 0.548 385 E N -1.130 119.137 120.200 0.112 0.000 2.209 385 E HA -0.140 4.211 4.350 0.001 0.000 0.196 385 E C 0.806 177.531 176.600 0.207 0.000 0.993 385 E CA 1.235 57.710 56.400 0.124 0.000 0.819 385 E CB -0.326 29.417 29.700 0.072 0.000 0.745 385 E HN 0.554 nan 8.360 nan 0.000 0.477 386 Y N 0.826 121.172 120.300 0.077 0.000 2.153 386 Y HA -0.203 4.348 4.550 0.002 0.000 0.289 386 Y C 2.597 178.543 175.900 0.076 0.000 1.127 386 Y CA 1.920 60.062 58.100 0.069 0.000 1.131 386 Y CB -0.478 38.006 38.460 0.041 0.000 0.995 386 Y HN 0.150 nan 8.280 nan 0.000 0.505 387 T N -1.818 112.910 114.554 0.291 0.000 2.915 387 T HA -0.221 4.130 4.350 0.001 0.000 0.269 387 T C 1.799 176.530 174.700 0.052 0.000 1.071 387 T CA 1.172 63.361 62.100 0.150 0.000 1.132 387 T CB -1.109 67.837 68.868 0.131 0.000 0.878 387 T HN 0.390 nan 8.240 nan 0.000 0.479 388 F N 2.610 122.555 119.950 -0.007 0.000 2.102 388 F HA 0.131 4.659 4.527 0.001 0.000 0.298 388 F C 2.544 178.310 175.800 -0.056 0.000 1.105 388 F CA 1.410 59.382 58.000 -0.046 0.000 1.239 388 F CB -0.845 38.120 39.000 -0.058 0.000 0.991 388 F HN 0.252 nan 8.300 nan 0.000 0.474 389 G N -0.264 108.588 108.800 0.088 0.000 2.476 389 G HA2 -0.292 3.669 3.960 0.001 0.000 0.218 389 G HA3 -0.292 3.669 3.960 0.001 0.000 0.218 389 G C 1.518 176.393 174.900 -0.041 0.000 1.164 389 G CA 1.101 46.204 45.100 0.004 0.000 0.768 389 G HN 0.459 nan 8.290 nan 0.000 0.560 390 E N -0.417 119.729 120.200 -0.091 0.000 2.038 390 E HA -0.177 4.174 4.350 0.001 0.000 0.195 390 E C 2.376 179.019 176.600 0.072 0.000 1.000 390 E CA 1.196 57.598 56.400 0.002 0.000 0.803 390 E CB -0.275 29.412 29.700 -0.021 0.000 0.750 390 E HN 0.481 nan 8.360 nan 0.000 0.448 391 M N 0.914 120.458 119.600 -0.093 0.000 2.159 391 M HA -0.144 4.337 4.480 0.001 0.000 0.263 391 M C 2.191 178.472 176.300 -0.031 0.000 1.063 391 M CA 1.218 56.418 55.300 -0.166 0.000 1.110 391 M CB 0.083 32.526 32.600 -0.262 0.000 1.374 391 M HN -0.002 nan 8.290 nan 0.000 0.411 392 V N -0.074 119.729 119.914 -0.185 0.000 2.343 392 V HA -0.291 3.830 4.120 0.001 0.000 0.247 392 V C 2.124 178.337 176.094 0.199 0.000 1.051 392 V CA 1.916 64.133 62.300 -0.139 0.000 1.036 392 V CB -0.920 30.672 31.823 -0.386 0.000 0.654 392 V HN 0.583 nan 8.190 nan 0.000 0.451 393 Y N -0.500 119.887 120.300 0.144 0.000 2.263 393 Y HA -0.205 4.346 4.550 0.002 0.000 0.292 393 Y C 2.180 178.244 175.900 0.274 0.000 1.130 393 Y CA 1.531 59.781 58.100 0.250 0.000 1.179 393 Y CB -0.313 38.312 38.460 0.276 0.000 0.998 393 Y HN 0.290 nan 8.280 nan 0.000 0.532 394 F N -0.449 119.586 119.950 0.141 0.000 2.120 394 F HA -0.307 4.221 4.527 0.002 0.000 0.300 394 F C 1.509 177.240 175.800 -0.115 0.000 1.095 394 F CA 1.811 59.724 58.000 -0.145 0.000 1.249 394 F CB -0.594 38.208 39.000 -0.330 0.000 0.995 394 F HN 0.038 nan 8.300 nan 0.000 0.480 395 F N 0.849 120.941 119.950 0.235 0.000 2.270 395 F HA -0.006 4.522 4.527 0.002 0.000 0.295 395 F C 2.332 178.082 175.800 -0.084 0.000 1.087 395 F CA 1.181 59.327 58.000 0.243 0.000 1.365 395 F CB -0.946 38.404 39.000 0.583 0.000 1.056 395 F HN 0.018 nan 8.300 nan 0.000 0.506 396 E N -0.037 120.134 120.200 -0.048 0.000 2.077 396 E HA -0.243 4.108 4.350 0.001 0.000 0.193 396 E C 2.031 178.306 176.600 -0.541 0.000 0.989 396 E CA 1.253 57.316 56.400 -0.560 0.000 0.800 396 E CB -0.112 29.151 29.700 -0.729 0.000 0.746 396 E HN 0.099 nan 8.360 nan 0.000 0.452 397 K N 1.179 121.429 120.400 -0.250 0.000 2.001 397 K HA -0.097 4.224 4.320 0.001 0.000 0.208 397 K C 1.960 178.572 176.600 0.020 0.000 1.048 397 K CA 1.408 57.731 56.287 0.060 0.000 0.932 397 K CB -0.479 32.043 32.500 0.037 0.000 0.715 397 K HN 0.098 nan 8.250 nan 0.000 0.437 398 A N 0.200 122.957 122.820 -0.106 0.000 1.917 398 A HA -0.268 4.053 4.320 0.001 0.000 0.219 398 A C 2.600 180.155 177.584 -0.048 0.000 1.182 398 A CA 2.082 54.089 52.037 -0.050 0.000 0.633 398 A CB -1.447 17.570 19.000 0.028 0.000 0.819 398 A HN 0.625 nan 8.150 nan 0.000 0.448 399 C N -0.864 118.306 119.300 -0.215 0.000 2.450 399 C HA 0.142 4.603 4.460 0.001 0.000 0.279 399 C C 2.881 177.609 174.990 -0.438 0.000 1.335 399 C CA 0.942 59.601 59.018 -0.598 0.000 1.749 399 C CB -1.598 25.372 27.740 -1.282 0.000 1.963 399 C HN 0.615 nan 8.230 nan 0.000 0.501 400 G N 0.726 109.394 108.800 -0.220 0.000 2.402 400 G HA2 -0.060 3.901 3.960 0.001 0.000 0.216 400 G HA3 -0.060 3.901 3.960 0.001 0.000 0.216 400 G C 1.463 176.297 174.900 -0.110 0.000 1.162 400 G CA 0.955 46.051 45.100 -0.005 0.000 0.777 400 G HN 0.448 nan 8.290 nan 0.000 0.539 401 I N 1.240 121.772 120.570 -0.063 0.000 2.179 401 I HA -0.132 4.039 4.170 0.001 0.000 0.242 401 I C 2.926 178.960 176.117 -0.137 0.000 1.088 401 I CA 1.447 62.679 61.300 -0.113 0.000 1.357 401 I CB -1.171 36.661 38.000 -0.280 0.000 1.051 401 I HN 0.225 nan 8.210 nan 0.000 0.409 402 S N 0.915 116.515 115.700 -0.167 0.000 2.374 402 S HA -0.178 4.293 4.470 0.001 0.000 0.227 402 S C 2.132 176.598 174.600 -0.224 0.000 1.037 402 S CA 1.832 59.928 58.200 -0.173 0.000 1.024 402 S CB -0.633 62.486 63.200 -0.136 0.000 0.861 402 S HN 0.574 nan 8.310 nan 0.000 0.456 403 G N 0.228 108.822 108.800 -0.343 0.000 2.432 403 G HA2 -0.184 3.777 3.960 0.001 0.000 0.219 403 G HA3 -0.184 3.777 3.960 0.001 0.000 0.219 403 G C 1.330 176.035 174.900 -0.326 0.000 1.135 403 G CA 0.789 45.634 45.100 -0.425 0.000 0.767 403 G HN 0.574 nan 8.290 nan 0.000 0.550 404 H N 0.145 119.113 119.070 -0.171 0.000 2.436 404 H HA 0.168 4.725 4.556 0.001 0.000 0.294 404 H C 2.667 177.924 175.328 -0.118 0.000 1.048 404 H CA 0.472 56.446 56.048 -0.124 0.000 1.353 404 H CB -0.107 29.608 29.762 -0.077 0.000 1.414 404 H HN 0.278 nan 8.280 nan 0.000 0.536 405 L N -0.012 121.210 121.223 -0.001 0.000 2.141 405 L HA -0.104 4.237 4.340 0.001 0.000 0.209 405 L C 2.540 179.388 176.870 -0.036 0.000 1.094 405 L CA 0.503 55.336 54.840 -0.012 0.000 0.763 405 L CB -0.224 41.833 42.059 -0.002 0.000 0.908 405 L HN 0.204 nan 8.230 nan 0.000 0.437 406 L N 0.123 121.295 121.223 -0.086 0.000 2.201 406 L HA -0.057 4.284 4.340 0.001 0.000 0.212 406 L C 1.185 178.012 176.870 -0.072 0.000 1.105 406 L CA 1.231 56.009 54.840 -0.103 0.000 0.775 406 L CB -0.364 41.578 42.059 -0.195 0.000 0.913 406 L HN 0.573 nan 8.230 nan 0.000 0.440 407 G N 0.074 108.834 108.800 -0.067 0.000 2.164 407 G HA2 -0.190 3.771 3.960 0.001 0.000 0.212 407 G HA3 -0.190 3.771 3.960 0.001 0.000 0.212 407 G C -0.347 174.517 174.900 -0.059 0.000 1.031 407 G CA 0.135 45.205 45.100 -0.050 0.000 0.730 407 G HN 0.168 nan 8.290 nan 0.000 0.501 408 V N 0.097 119.954 119.914 -0.095 0.000 2.864 408 V HA 0.479 4.600 4.120 0.001 0.000 0.314 408 V C 0.626 176.623 176.094 -0.161 0.000 1.073 408 V CA -0.745 61.474 62.300 -0.134 0.000 0.956 408 V CB 2.016 33.723 31.823 -0.193 0.000 1.023 408 V HN 0.458 nan 8.190 nan 0.000 0.435 409 N N 4.397 123.011 118.700 -0.142 0.000 2.402 409 N HA 0.165 4.906 4.740 0.001 0.000 0.259 409 N C -2.001 173.288 175.510 -0.369 0.000 1.167 409 N CA -1.220 51.735 53.050 -0.160 0.000 0.949 409 N CB 1.259 39.715 38.487 -0.051 0.000 1.212 409 N HN 0.350 nan 8.380 nan 0.000 0.493 410 P HA 0.053 nan 4.420 nan 0.000 0.245 410 P C -0.486 176.199 177.300 -1.025 0.000 1.212 410 P CA 0.595 63.077 63.100 -1.030 0.000 0.774 410 P CB 0.120 30.969 31.700 -1.418 0.000 0.999 411 F N -0.896 118.983 119.950 -0.118 0.000 2.729 411 F HA 0.223 4.751 4.527 0.001 0.000 0.315 411 F C 0.817 176.506 175.800 -0.185 0.000 1.102 411 F CA -0.902 57.042 58.000 -0.093 0.000 1.204 411 F CB -0.060 39.001 39.000 0.102 0.000 1.052 411 F HN -0.082 nan 8.300 nan 0.000 0.551 412 D N -0.198 120.140 120.400 -0.103 0.000 2.654 412 D HA 0.416 5.056 4.640 0.001 0.000 0.255 412 D C -0.430 175.767 176.300 -0.171 0.000 1.101 412 D CA -0.584 53.323 54.000 -0.155 0.000 1.116 412 D CB 0.967 41.723 40.800 -0.074 0.000 1.348 412 D HN -0.003 nan 8.370 nan 0.000 0.609 413 Q N -1.460 118.252 119.800 -0.148 0.000 4.170 413 Q HA 0.291 4.632 4.340 0.001 0.000 0.163 413 Q C -3.053 172.895 176.000 -0.087 0.000 0.857 413 Q CA -1.222 54.506 55.803 -0.126 0.000 0.779 413 Q CB 0.293 28.947 28.738 -0.140 0.000 1.531 413 Q HN 0.257 nan 8.270 nan 0.000 0.448 414 P HA 0.479 nan 4.420 nan 0.000 0.277 414 P C 1.013 178.294 177.300 -0.032 0.000 1.271 414 P CA 1.378 64.451 63.100 -0.044 0.000 0.795 414 P CB 0.701 32.380 31.700 -0.035 0.000 1.101 415 G N -1.274 107.518 108.800 -0.015 0.000 2.347 415 G HA2 -0.322 3.639 3.960 0.001 0.000 0.247 415 G HA3 -0.322 3.639 3.960 0.001 0.000 0.247 415 G C 1.083 176.012 174.900 0.048 0.000 1.037 415 G CA 0.323 45.428 45.100 0.009 0.000 0.622 415 G HN 0.448 nan 8.290 nan 0.000 0.521 416 V N 0.736 120.669 119.914 0.032 0.000 2.594 416 V HA -0.019 4.102 4.120 0.001 0.000 0.253 416 V C 2.473 178.526 176.094 -0.068 0.000 1.069 416 V CA 2.848 65.200 62.300 0.086 0.000 1.082 416 V CB 0.018 31.862 31.823 0.035 0.000 0.680 416 V HN 0.487 nan 8.190 nan 0.000 0.469 417 E N -0.491 119.653 120.200 -0.094 0.000 2.442 417 E HA 0.146 4.497 4.350 0.001 0.000 0.195 417 E C 2.076 178.584 176.600 -0.153 0.000 1.030 417 E CA 0.773 57.075 56.400 -0.164 0.000 0.869 417 E CB -0.196 29.462 29.700 -0.070 0.000 0.857 417 E HN 0.561 nan 8.360 nan 0.000 0.505 418 A N 0.376 123.160 122.820 -0.060 0.000 1.873 418 A HA -0.205 4.116 4.320 0.001 0.000 0.215 418 A C 2.125 179.706 177.584 -0.006 0.000 1.186 418 A CA 1.647 53.681 52.037 -0.006 0.000 0.616 418 A CB -0.937 18.085 19.000 0.037 0.000 0.823 418 A HN 0.523 nan 8.150 nan 0.000 0.442 419 Y N -0.206 120.061 120.300 -0.055 0.000 2.293 419 Y HA 0.002 4.552 4.550 0.001 0.000 0.291 419 Y C 1.906 177.712 175.900 -0.156 0.000 1.137 419 Y CA 1.538 59.584 58.100 -0.090 0.000 1.202 419 Y CB -0.391 38.012 38.460 -0.094 0.000 0.990 419 Y HN 0.164 nan 8.280 nan 0.000 0.537 420 K N 0.731 120.620 120.400 -0.852 0.000 2.057 420 K HA -0.137 4.184 4.320 0.001 0.000 0.206 420 K C 2.168 178.470 176.600 -0.497 0.000 1.050 420 K CA 1.531 57.297 56.287 -0.869 0.000 0.935 420 K CB -0.150 31.892 32.500 -0.764 0.000 0.715 420 K HN 0.309 nan 8.250 nan 0.000 0.439 421 K N 1.166 121.456 120.400 -0.183 0.000 2.097 421 K HA -0.103 4.218 4.320 0.001 0.000 0.205 421 K C 1.572 178.166 176.600 -0.011 0.000 1.050 421 K CA 1.359 57.676 56.287 0.051 0.000 0.938 421 K CB 0.041 32.658 32.500 0.195 0.000 0.718 421 K HN 0.193 nan 8.250 nan 0.000 0.442 422 N N 0.281 118.956 118.700 -0.043 0.000 2.106 422 N HA -0.160 4.581 4.740 0.001 0.000 0.188 422 N C 1.922 177.382 175.510 -0.083 0.000 1.029 422 N CA 1.247 54.287 53.050 -0.017 0.000 0.848 422 N CB -0.064 38.428 38.487 0.009 0.000 1.007 422 N HN 0.224 nan 8.380 nan 0.000 0.423 423 M N 0.499 119.991 119.600 -0.179 0.000 2.065 423 M HA -0.176 4.305 4.480 0.001 0.000 0.259 423 M C 1.330 177.469 176.300 -0.268 0.000 1.069 423 M CA 1.758 56.913 55.300 -0.242 0.000 1.110 423 M CB -0.132 32.253 32.600 -0.358 0.000 1.328 423 M HN 0.007 nan 8.290 nan 0.000 0.405 424 F N 0.808 120.588 119.950 -0.282 0.000 2.216 424 F HA -0.081 4.445 4.527 -0.000 0.000 0.300 424 F C 2.702 178.232 175.800 -0.449 0.000 1.085 424 F CA 1.022 58.744 58.000 -0.463 0.000 1.326 424 F CB -1.588 36.897 39.000 -0.859 0.000 1.027 424 F HN 0.280 nan 8.300 nan 0.000 0.497 425 A N -0.083 122.636 122.820 -0.168 0.000 1.877 425 A HA -0.132 4.189 4.320 0.001 0.000 0.216 425 A C 2.142 179.749 177.584 0.039 0.000 1.186 425 A CA 1.353 53.405 52.037 0.025 0.000 0.620 425 A CB -0.924 18.152 19.000 0.127 0.000 0.822 425 A HN 0.206 nan 8.150 nan 0.000 0.443 426 L N -0.354 120.874 121.223 0.010 0.000 2.093 426 L HA -0.038 4.303 4.340 0.001 0.000 0.208 426 L C 2.327 179.209 176.870 0.020 0.000 1.085 426 L CA 1.225 56.074 54.840 0.015 0.000 0.755 426 L CB -1.243 40.816 42.059 0.001 0.000 0.904 426 L HN 0.353 nan 8.230 nan 0.000 0.435 427 L N -0.542 120.693 121.223 0.020 0.000 2.456 427 L HA 0.001 4.341 4.340 0.001 0.000 0.224 427 L C 1.325 178.222 176.870 0.045 0.000 1.148 427 L CA 0.748 55.614 54.840 0.043 0.000 0.825 427 L CB -0.565 41.548 42.059 0.090 0.000 0.937 427 L HN 0.566 nan 8.230 nan 0.000 0.450 428 G N 0.900 109.726 108.800 0.044 0.000 2.171 428 G HA2 -0.310 3.650 3.960 0.001 0.000 0.238 428 G HA3 -0.310 3.650 3.960 0.001 0.000 0.238 428 G C 0.195 175.126 174.900 0.052 0.000 1.039 428 G CA 0.088 45.220 45.100 0.053 0.000 0.759 428 G HN 0.351 nan 8.290 nan 0.000 0.501 429 K N 0.881 121.296 120.400 0.025 0.000 2.416 429 K HA 0.385 4.705 4.320 0.001 0.000 0.283 429 K C -1.938 174.771 176.600 0.182 0.000 1.037 429 K CA -1.355 54.937 56.287 0.008 0.000 0.995 429 K CB 0.474 32.841 32.500 -0.222 0.000 0.938 429 K HN 0.054 nan 8.250 nan 0.000 0.475 430 P HA -0.000 nan 4.420 nan 0.000 0.263 430 P C 0.256 177.664 177.300 0.180 0.000 1.195 430 P CA 0.660 63.837 63.100 0.129 0.000 0.762 430 P CB 0.912 32.649 31.700 0.061 0.000 0.799 431 G N 2.385 111.255 108.800 0.116 0.000 2.612 431 G HA2 -0.224 3.737 3.960 0.001 0.000 0.200 431 G HA3 -0.224 3.737 3.960 0.001 0.000 0.200 431 G C 0.341 175.149 174.900 -0.153 0.000 1.053 431 G CA -0.543 44.516 45.100 -0.068 0.000 0.707 431 G HN 0.421 nan 8.290 nan 0.000 0.497 432 F N 2.317 122.278 119.950 0.019 0.000 2.873 432 F HA 0.500 5.028 4.527 0.001 0.000 0.289 432 F C 1.693 177.509 175.800 0.028 0.000 1.206 432 F CA 0.201 58.220 58.000 0.032 0.000 1.401 432 F CB 0.576 39.613 39.000 0.061 0.000 0.996 432 F HN 0.129 nan 8.300 nan 0.000 0.511 433 E N 0.787 121.061 120.200 0.123 0.000 2.106 433 E HA -0.166 4.185 4.350 0.001 0.000 0.192 433 E C 1.397 178.037 176.600 0.068 0.000 0.984 433 E CA 1.488 57.940 56.400 0.087 0.000 0.806 433 E CB -0.074 29.655 29.700 0.047 0.000 0.750 433 E HN 0.431 nan 8.360 nan 0.000 0.458 434 D N 0.127 120.556 120.400 0.048 0.000 2.097 434 D HA -0.138 4.502 4.640 0.001 0.000 0.197 434 D C 1.632 177.966 176.300 0.057 0.000 0.984 434 D CA 1.128 55.150 54.000 0.036 0.000 0.826 434 D CB -0.130 40.677 40.800 0.012 0.000 0.973 434 D HN 0.139 nan 8.370 nan 0.000 0.460 435 E N 0.412 120.667 120.200 0.091 0.000 2.106 435 E HA -0.108 4.243 4.350 0.001 0.000 0.192 435 E C 1.793 178.452 176.600 0.098 0.000 0.984 435 E CA 0.711 57.177 56.400 0.109 0.000 0.806 435 E CB -0.021 29.788 29.700 0.183 0.000 0.750 435 E HN 0.184 nan 8.360 nan 0.000 0.458 436 K N 0.522 120.987 120.400 0.110 0.000 2.057 436 K HA -0.112 4.209 4.320 0.001 0.000 0.207 436 K C 2.086 178.718 176.600 0.054 0.000 1.049 436 K CA 1.202 57.537 56.287 0.080 0.000 0.931 436 K CB -0.132 32.418 32.500 0.084 0.000 0.714 436 K HN 0.138 nan 8.250 nan 0.000 0.440 437 A N 1.282 124.133 122.820 0.051 0.000 1.851 437 A HA -0.150 4.171 4.320 0.001 0.000 0.216 437 A C 2.387 179.990 177.584 0.031 0.000 1.195 437 A CA 2.120 54.179 52.037 0.036 0.000 0.622 437 A CB -1.094 17.925 19.000 0.032 0.000 0.831 437 A HN 0.496 nan 8.150 nan 0.000 0.444 438 A N -0.764 122.076 122.820 0.033 0.000 1.892 438 A HA -0.098 4.222 4.320 0.001 0.000 0.218 438 A C 2.028 179.629 177.584 0.027 0.000 1.188 438 A CA 1.980 54.034 52.037 0.028 0.000 0.631 438 A CB -0.623 18.395 19.000 0.030 0.000 0.822 438 A HN 0.412 nan 8.150 nan 0.000 0.447 439 L N -1.859 119.384 121.223 0.033 0.000 2.056 439 L HA -0.085 4.256 4.340 0.001 0.000 0.207 439 L C 2.566 179.449 176.870 0.022 0.000 1.078 439 L CA 2.018 56.874 54.840 0.028 0.000 0.749 439 L CB -1.015 41.063 42.059 0.033 0.000 0.901 439 L HN 0.358 nan 8.230 nan 0.000 0.433 440 M N -0.477 119.138 119.600 0.024 0.000 2.089 440 M HA -0.272 4.209 4.480 0.001 0.000 0.257 440 M C 2.172 178.481 176.300 0.015 0.000 1.071 440 M CA 1.749 57.060 55.300 0.019 0.000 1.096 440 M CB -0.324 32.289 32.600 0.021 0.000 1.330 440 M HN -0.066 nan 8.290 nan 0.000 0.403 441 K N -0.750 119.660 120.400 0.016 0.000 2.152 441 K HA -0.076 4.245 4.320 0.001 0.000 0.206 441 K C 1.963 178.569 176.600 0.011 0.000 1.048 441 K CA 1.258 57.552 56.287 0.013 0.000 0.933 441 K CB -0.133 32.375 32.500 0.013 0.000 0.721 441 K HN 0.317 nan 8.250 nan 0.000 0.447 442 R N -0.256 120.251 120.500 0.012 0.000 2.127 442 R HA 0.106 4.447 4.340 0.001 0.000 0.217 442 R C 0.573 176.877 176.300 0.007 0.000 1.074 442 R CA 0.434 56.540 56.100 0.009 0.000 0.991 442 R CB -0.151 30.156 30.300 0.011 0.000 0.895 442 R HN 0.109 nan 8.270 nan 0.000 0.450 443 L N 0.000 121.228 121.223 0.008 0.000 2.949 443 L HA 0.000 4.341 4.340 0.001 0.000 0.249 443 L CA 0.000 54.843 54.840 0.005 0.000 0.813 443 L CB 0.000 42.062 42.059 0.005 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502