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 1c7r_1_A DATA FIRST_RESID 2 DATA SEQUENCE AISFDYSNAL PFMQENELDY LSEFVKAAHH MLHERKGPGS DFLGWVDWPI DATA SEQUENCE RYDKNEFSRI KQAAERIRNH SDALVVIGIG GSYLGARAAI EALSXXXXXX DATA SEQUENCE XXXXTQIYFA 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 0.000 177.597 177.584 0.022 0.000 1.274 2 A CA 0.000 52.089 52.037 0.086 0.000 0.836 2 A CB 0.000 19.038 19.000 0.063 0.000 0.831 3 I N 1.657 122.232 120.570 0.008 0.000 2.545 3 I HA 0.603 4.775 4.170 0.003 0.000 0.292 3 I C 0.083 176.191 176.117 -0.015 0.000 1.040 3 I CA -0.495 60.759 61.300 -0.077 0.000 1.068 3 I CB 2.311 40.193 38.000 -0.197 0.000 1.251 3 I HN 0.877 nan 8.210 nan 0.000 0.424 4 S N 5.421 121.098 115.700 -0.037 0.000 2.536 4 S HA 0.650 5.122 4.470 0.003 0.000 0.287 4 S C -1.154 173.505 174.600 0.098 0.000 1.101 4 S CA -0.639 57.597 58.200 0.061 0.000 0.950 4 S CB 2.388 65.619 63.200 0.051 0.000 1.056 4 S HN 0.409 nan 8.310 nan 0.000 0.481 5 F N 2.360 122.338 119.950 0.046 0.000 2.458 5 F HA 0.684 5.213 4.527 0.003 0.000 0.336 5 F C -0.814 175.070 175.800 0.140 0.000 1.114 5 F CA -0.809 57.256 58.000 0.109 0.000 0.987 5 F CB 1.611 40.781 39.000 0.283 0.000 1.130 5 F HN 0.783 nan 8.300 nan 0.000 0.458 6 D N 4.604 124.692 120.400 -0.519 0.000 2.593 6 D HA 0.230 4.872 4.640 0.003 0.000 0.251 6 D C -0.607 175.312 176.300 -0.634 0.000 1.140 6 D CA -0.331 53.386 54.000 -0.472 0.000 0.855 6 D CB 0.739 41.415 40.800 -0.207 0.000 1.267 6 D HN 0.471 nan 8.370 nan 0.000 0.532 7 Y N 1.506 121.519 120.300 -0.477 0.000 2.641 7 Y HA 0.244 4.796 4.550 0.003 0.000 0.248 7 Y C 1.528 177.383 175.900 -0.075 0.000 1.170 7 Y CA -0.008 57.922 58.100 -0.283 0.000 1.201 7 Y CB -0.542 37.821 38.460 -0.161 0.000 1.232 7 Y HN 0.218 nan 8.280 nan 0.000 0.537 8 S N 0.152 115.645 115.700 -0.344 0.000 2.440 8 S HA -0.257 4.215 4.470 0.003 0.000 0.240 8 S C 0.957 175.546 174.600 -0.018 0.000 1.014 8 S CA 1.727 59.810 58.200 -0.196 0.000 0.980 8 S CB -0.791 62.286 63.200 -0.204 0.000 0.775 8 S HN 0.662 nan 8.310 nan 0.000 0.499 9 N N 1.422 120.136 118.700 0.024 0.000 2.461 9 N HA 0.397 5.138 4.740 0.003 0.000 0.188 9 N C 1.246 176.900 175.510 0.239 0.000 1.134 9 N CA 0.575 53.684 53.050 0.098 0.000 0.878 9 N CB 0.003 38.536 38.487 0.077 0.000 0.972 9 N HN 0.602 nan 8.380 nan 0.000 0.456 10 A N -0.255 122.731 122.820 0.277 0.000 2.197 10 A HA 0.160 4.482 4.320 0.003 0.000 0.210 10 A C 1.566 179.373 177.584 0.370 0.000 1.180 10 A CA 0.030 52.308 52.037 0.402 0.000 0.846 10 A CB 0.071 19.275 19.000 0.339 0.000 0.884 10 A HN 0.075 nan 8.150 nan 0.000 0.487 11 L N 0.254 121.610 121.223 0.222 0.000 2.129 11 L HA -0.077 4.264 4.340 0.003 0.000 0.212 11 L C -0.926 175.920 176.870 -0.040 0.000 1.087 11 L CA 1.847 56.753 54.840 0.111 0.000 0.757 11 L CB -1.538 40.559 42.059 0.063 0.000 0.896 11 L HN 0.194 nan 8.230 nan 0.000 0.434 12 P HA -0.066 nan 4.420 nan 0.000 0.242 12 P C 0.481 177.314 177.300 -0.779 0.000 1.197 12 P CA 1.110 63.868 63.100 -0.571 0.000 0.765 12 P CB -0.030 31.155 31.700 -0.858 0.000 0.936 13 F N -2.790 117.191 119.950 0.051 0.000 2.838 13 F HA 0.435 4.964 4.527 0.003 0.000 0.329 13 F C 0.630 176.460 175.800 0.051 0.000 1.116 13 F CA -0.231 57.798 58.000 0.048 0.000 1.155 13 F CB 0.412 39.444 39.000 0.054 0.000 1.106 13 F HN -0.180 nan 8.300 nan 0.000 0.538 14 M N 0.452 120.158 119.600 0.177 0.000 2.534 14 M HA 0.379 4.861 4.480 0.003 0.000 0.280 14 M C -1.935 174.415 176.300 0.084 0.000 1.217 14 M CA -0.295 55.086 55.300 0.134 0.000 0.893 14 M CB 2.347 35.041 32.600 0.156 0.000 1.730 14 M HN -0.109 nan 8.290 nan 0.000 0.483 15 Q N 1.768 121.598 119.800 0.050 0.000 2.235 15 Q HA 0.232 4.574 4.340 0.003 0.000 0.256 15 Q C 0.229 176.229 176.000 0.000 0.000 0.951 15 Q CA -0.616 55.200 55.803 0.022 0.000 0.890 15 Q CB 1.965 30.704 28.738 0.001 0.000 1.279 15 Q HN 0.706 nan 8.270 nan 0.000 0.444 16 E N 2.127 122.338 120.200 0.019 0.000 2.097 16 E HA -0.241 4.111 4.350 0.003 0.000 0.196 16 E C 1.007 177.548 176.600 -0.098 0.000 1.000 16 E CA 1.643 58.057 56.400 0.024 0.000 0.804 16 E CB 0.052 29.779 29.700 0.044 0.000 0.740 16 E HN 0.638 nan 8.360 nan 0.000 0.454 17 N N 0.570 119.163 118.700 -0.178 0.000 2.060 17 N HA -0.206 4.536 4.740 0.003 0.000 0.195 17 N C 1.680 176.717 175.510 -0.789 0.000 1.028 17 N CA 1.734 54.516 53.050 -0.446 0.000 0.861 17 N CB -0.164 38.079 38.487 -0.406 0.000 1.029 17 N HN 0.304 nan 8.380 nan 0.000 0.428 18 E N 0.061 119.976 120.200 -0.475 0.000 2.171 18 E HA -0.206 4.145 4.350 0.003 0.000 0.197 18 E C 1.685 178.172 176.600 -0.189 0.000 0.997 18 E CA 0.674 56.896 56.400 -0.297 0.000 0.810 18 E CB -0.089 29.579 29.700 -0.053 0.000 0.738 18 E HN 0.267 nan 8.360 nan 0.000 0.467 19 L N 1.486 122.606 121.223 -0.171 0.000 2.044 19 L HA -0.140 4.202 4.340 0.003 0.000 0.205 19 L C 1.384 178.206 176.870 -0.081 0.000 1.075 19 L CA 1.880 56.661 54.840 -0.098 0.000 0.747 19 L CB -0.351 41.650 42.059 -0.096 0.000 0.903 19 L HN -0.056 nan 8.230 nan 0.000 0.435 20 D N -1.375 118.936 120.400 -0.148 0.000 2.123 20 D HA -0.263 4.379 4.640 0.003 0.000 0.196 20 D C 2.036 178.340 176.300 0.007 0.000 0.992 20 D CA 1.718 55.665 54.000 -0.089 0.000 0.833 20 D CB -0.399 40.327 40.800 -0.123 0.000 0.954 20 D HN 0.478 nan 8.370 nan 0.000 0.455 21 Y N -0.051 120.231 120.300 -0.031 0.000 2.569 21 Y HA -0.038 4.514 4.550 0.003 0.000 0.293 21 Y C 1.798 177.615 175.900 -0.138 0.000 1.144 21 Y CA -0.133 57.923 58.100 -0.073 0.000 1.321 21 Y CB -0.008 38.434 38.460 -0.031 0.000 0.982 21 Y HN 0.014 nan 8.280 nan 0.000 0.558 22 L N -1.680 119.574 121.223 0.052 0.000 2.616 22 L HA 0.004 4.346 4.340 0.003 0.000 0.229 22 L C 2.040 178.894 176.870 -0.026 0.000 1.110 22 L CA -0.072 54.777 54.840 0.015 0.000 0.884 22 L CB -0.065 42.056 42.059 0.103 0.000 1.115 22 L HN 0.069 nan 8.230 nan 0.000 0.481 23 S N 0.613 116.295 115.700 -0.029 0.000 2.368 23 S HA -0.268 4.204 4.470 0.003 0.000 0.226 23 S C 1.813 176.398 174.600 -0.024 0.000 1.044 23 S CA 1.877 60.074 58.200 -0.005 0.000 1.062 23 S CB -0.104 63.097 63.200 0.003 0.000 0.931 23 S HN 0.378 nan 8.310 nan 0.000 0.440 24 E N 0.650 120.776 120.200 -0.123 0.000 2.085 24 E HA -0.072 4.280 4.350 0.003 0.000 0.194 24 E C 1.714 178.341 176.600 0.045 0.000 0.994 24 E CA 1.388 57.730 56.400 -0.096 0.000 0.801 24 E CB -0.385 29.184 29.700 -0.219 0.000 0.743 24 E HN 0.679 nan 8.360 nan 0.000 0.453 25 F N -0.966 119.010 119.950 0.044 0.000 2.186 25 F HA -0.171 4.358 4.527 0.004 0.000 0.299 25 F C 2.263 178.068 175.800 0.007 0.000 1.090 25 F CA 0.271 58.287 58.000 0.028 0.000 1.307 25 F CB -0.149 38.867 39.000 0.027 0.000 1.019 25 F HN -0.065 nan 8.300 nan 0.000 0.489 26 V N 0.660 120.675 119.914 0.168 0.000 2.295 26 V HA -0.330 3.792 4.120 0.003 0.000 0.246 26 V C 2.387 178.490 176.094 0.016 0.000 1.049 26 V CA 2.020 64.339 62.300 0.032 0.000 1.024 26 V CB -0.610 31.224 31.823 0.019 0.000 0.648 26 V HN 0.282 nan 8.190 nan 0.000 0.447 27 K N 0.300 120.740 120.400 0.067 0.000 2.103 27 K HA -0.195 4.127 4.320 0.003 0.000 0.207 27 K C 2.137 178.803 176.600 0.111 0.000 1.048 27 K CA 1.661 57.984 56.287 0.059 0.000 0.930 27 K CB -0.292 32.256 32.500 0.080 0.000 0.716 27 K HN 0.426 nan 8.250 nan 0.000 0.444 28 A N 1.037 123.959 122.820 0.171 0.000 1.898 28 A HA -0.045 4.277 4.320 0.003 0.000 0.216 28 A C 2.319 179.962 177.584 0.098 0.000 1.181 28 A CA 1.703 53.856 52.037 0.194 0.000 0.620 28 A CB -0.719 18.385 19.000 0.174 0.000 0.819 28 A HN 0.480 nan 8.150 nan 0.000 0.442 29 A N -1.371 121.474 122.820 0.042 0.000 2.015 29 A HA -0.179 4.142 4.320 0.003 0.000 0.219 29 A C 2.059 179.648 177.584 0.009 0.000 1.163 29 A CA 1.579 53.603 52.037 -0.021 0.000 0.646 29 A CB -0.896 18.117 19.000 0.023 0.000 0.806 29 A HN 0.772 nan 8.150 nan 0.000 0.448 30 H N -0.983 118.031 119.070 -0.094 0.000 2.353 30 H HA -0.160 4.397 4.556 0.003 0.000 0.300 30 H C 1.807 177.144 175.328 0.015 0.000 1.090 30 H CA 1.866 57.885 56.048 -0.050 0.000 1.327 30 H CB -0.186 29.521 29.762 -0.092 0.000 1.383 30 H HN 0.598 nan 8.280 nan 0.000 0.508 31 H N 0.020 119.168 119.070 0.130 0.000 2.423 31 H HA -0.074 4.483 4.556 0.003 0.000 0.297 31 H C 2.541 177.864 175.328 -0.009 0.000 1.075 31 H CA 1.064 57.153 56.048 0.068 0.000 1.342 31 H CB -0.068 29.752 29.762 0.097 0.000 1.395 31 H HN 0.419 nan 8.280 nan 0.000 0.530 32 M N -0.379 119.252 119.600 0.052 0.000 2.117 32 M HA -0.152 4.330 4.480 0.003 0.000 0.262 32 M C 2.043 178.335 176.300 -0.014 0.000 1.065 32 M CA 1.039 56.326 55.300 -0.022 0.000 1.114 32 M CB -0.062 32.415 32.600 -0.206 0.000 1.361 32 M HN 0.102 nan 8.290 nan 0.000 0.408 33 L N -0.779 120.418 121.223 -0.044 0.000 2.056 33 L HA -0.180 4.162 4.340 0.003 0.000 0.207 33 L C 2.142 178.795 176.870 -0.361 0.000 1.078 33 L CA 2.065 56.792 54.840 -0.190 0.000 0.749 33 L CB -1.110 40.812 42.059 -0.229 0.000 0.901 33 L HN 0.298 nan 8.230 nan 0.000 0.433 34 H N -1.595 117.361 119.070 -0.190 0.000 2.512 34 H HA 0.046 4.604 4.556 0.003 0.000 0.279 34 H C 1.221 176.515 175.328 -0.057 0.000 0.999 34 H CA 0.697 56.660 56.048 -0.142 0.000 1.283 34 H CB 0.319 29.962 29.762 -0.198 0.000 1.421 34 H HN 0.328 nan 8.280 nan 0.000 0.554 35 E N 0.489 120.724 120.200 0.059 0.000 2.501 35 E HA 0.135 4.487 4.350 0.003 0.000 0.200 35 E C -0.228 176.370 176.600 -0.004 0.000 1.016 35 E CA -0.173 56.255 56.400 0.045 0.000 0.921 35 E CB 0.571 30.315 29.700 0.073 0.000 1.034 35 E HN 0.121 nan 8.360 nan 0.000 0.468 36 R N 0.948 121.421 120.500 -0.045 0.000 3.264 36 R HA -0.175 4.167 4.340 0.003 0.000 0.251 36 R C -0.381 175.905 176.300 -0.024 0.000 0.971 36 R CA 0.716 56.779 56.100 -0.061 0.000 0.658 36 R CB -1.807 28.452 30.300 -0.069 0.000 1.095 36 R HN 0.152 nan 8.270 nan 0.000 0.443 37 K N -0.073 120.323 120.400 -0.007 0.000 2.313 37 K HA 0.662 4.983 4.320 0.003 0.000 0.235 37 K C 0.856 177.462 176.600 0.011 0.000 1.035 37 K CA 0.129 56.416 56.287 0.000 0.000 0.868 37 K CB 1.858 34.358 32.500 -0.001 0.000 1.232 37 K HN 0.342 nan 8.250 nan 0.000 0.459 38 G N 1.276 110.075 108.800 -0.001 0.000 2.698 38 G HA2 -0.202 3.760 3.960 0.003 0.000 0.233 38 G HA3 -0.202 3.760 3.960 0.003 0.000 0.233 38 G C -2.708 172.252 174.900 0.099 0.000 1.352 38 G CA -0.984 44.119 45.100 0.006 0.000 0.879 38 G HN 0.372 nan 8.290 nan 0.000 0.567 39 P HA 0.417 nan 4.420 nan 0.000 0.271 39 P C 0.885 178.367 177.300 0.303 0.000 1.216 39 P CA 1.731 64.946 63.100 0.191 0.000 0.771 39 P CB 0.748 32.546 31.700 0.164 0.000 0.864 40 G N 2.724 111.685 108.800 0.269 0.000 2.168 40 G HA2 -0.327 3.635 3.960 0.003 0.000 0.257 40 G HA3 -0.327 3.635 3.960 0.003 0.000 0.257 40 G C 1.143 176.236 174.900 0.323 0.000 0.997 40 G CA 0.657 45.991 45.100 0.390 0.000 0.708 40 G HN 0.616 nan 8.290 nan 0.000 0.520 41 S N 0.351 116.159 115.700 0.179 0.000 2.465 41 S HA -0.102 4.370 4.470 0.003 0.000 0.241 41 S C 1.591 176.155 174.600 -0.060 0.000 1.000 41 S CA 1.503 59.729 58.200 0.044 0.000 0.964 41 S CB -0.129 63.086 63.200 0.024 0.000 0.763 41 S HN 0.774 nan 8.310 nan 0.000 0.512 42 D N -0.175 120.183 120.400 -0.069 0.000 2.325 42 D HA 0.052 4.693 4.640 0.003 0.000 0.234 42 D C -0.315 175.646 176.300 -0.566 0.000 1.122 42 D CA -0.311 53.522 54.000 -0.278 0.000 0.850 42 D CB -0.607 40.017 40.800 -0.294 0.000 0.921 42 D HN 0.483 nan 8.370 nan 0.000 0.513 43 F N 0.173 120.038 119.950 -0.143 0.000 2.619 43 F HA 0.239 4.768 4.527 0.003 0.000 0.382 43 F C 0.455 175.989 175.800 -0.443 0.000 1.466 43 F CA -0.556 57.323 58.000 -0.202 0.000 1.137 43 F CB 0.905 39.849 39.000 -0.093 0.000 1.205 43 F HN -0.152 nan 8.300 nan 0.000 0.525 44 L N -0.008 120.999 121.223 -0.360 0.000 2.910 44 L HA 0.403 4.745 4.340 0.003 0.000 0.252 44 L C 2.072 178.542 176.870 -0.666 0.000 1.195 44 L CA 0.235 54.661 54.840 -0.690 0.000 1.003 44 L CB -0.383 41.338 42.059 -0.563 0.000 1.328 44 L HN 0.338 nan 8.230 nan 0.000 0.540 45 G N 0.224 108.816 108.800 -0.346 0.000 2.469 45 G HA2 -0.276 3.686 3.960 0.003 0.000 0.220 45 G HA3 -0.276 3.686 3.960 0.003 0.000 0.220 45 G C 1.370 176.212 174.900 -0.097 0.000 1.136 45 G CA 0.917 45.919 45.100 -0.163 0.000 0.759 45 G HN 0.648 nan 8.290 nan 0.000 0.562 46 W N 1.027 122.262 121.300 -0.108 0.000 2.387 46 W HA -0.031 4.630 4.660 0.003 0.000 0.272 46 W C 1.539 178.209 176.519 0.252 0.000 1.224 46 W CA 0.812 58.183 57.345 0.044 0.000 1.210 46 W CB -1.153 28.265 29.460 -0.069 0.000 1.125 46 W HN 0.111 nan 8.180 nan 0.000 0.572 47 V N 3.112 122.603 119.914 -0.704 0.000 2.255 47 V HA -0.336 3.785 4.120 0.003 0.000 0.247 47 V C 2.123 178.379 176.094 0.269 0.000 1.051 47 V CA 2.892 64.909 62.300 -0.471 0.000 1.018 47 V CB -0.976 30.377 31.823 -0.783 0.000 0.641 47 V HN 0.186 nan 8.190 nan 0.000 0.445 48 D N -2.465 118.025 120.400 0.150 0.000 2.433 48 D HA -0.115 4.527 4.640 0.003 0.000 0.211 48 D C 1.735 178.041 176.300 0.011 0.000 1.114 48 D CA -0.264 53.775 54.000 0.065 0.000 0.837 48 D CB -0.772 40.044 40.800 0.027 0.000 0.984 48 D HN 0.606 nan 8.370 nan 0.000 0.505 49 W N 2.143 123.453 121.300 0.016 0.000 2.308 49 W HA -0.139 4.523 4.660 0.004 0.000 0.301 49 W C -1.408 175.181 176.519 0.116 0.000 1.220 49 W CA 1.304 58.702 57.345 0.088 0.000 1.240 49 W CB -1.191 28.384 29.460 0.191 0.000 1.142 49 W HN 0.073 nan 8.180 nan 0.000 0.521 50 P HA -0.196 nan 4.420 nan 0.000 0.222 50 P C 1.310 178.558 177.300 -0.086 0.000 1.142 50 P CA 2.379 65.492 63.100 0.021 0.000 0.788 50 P CB -0.488 31.174 31.700 -0.064 0.000 0.767 51 I N -6.345 114.036 120.570 -0.315 0.000 4.240 51 I HA 0.335 4.507 4.170 0.003 0.000 0.331 51 I C 0.821 176.686 176.117 -0.420 0.000 1.381 51 I CA -0.016 61.057 61.300 -0.378 0.000 1.136 51 I CB 0.494 38.191 38.000 -0.504 0.000 1.137 51 I HN -0.328 nan 8.210 nan 0.000 0.411 52 R N 1.137 121.390 120.500 -0.411 0.000 2.615 52 R HA 0.244 4.586 4.340 0.003 0.000 0.448 52 R C -0.827 175.128 176.300 -0.576 0.000 1.009 52 R CA -0.523 55.334 56.100 -0.405 0.000 1.111 52 R CB 0.457 30.639 30.300 -0.196 0.000 1.461 52 R HN 0.428 nan 8.270 nan 0.000 0.587 53 Y N -1.146 118.612 120.300 -0.904 0.000 2.326 53 Y HA 0.251 4.802 4.550 0.003 0.000 0.333 53 Y C 0.477 175.993 175.900 -0.639 0.000 1.240 53 Y CA -1.345 55.888 58.100 -1.444 0.000 1.365 53 Y CB 0.352 37.882 38.460 -1.550 0.000 1.289 53 Y HN -0.148 nan 8.280 nan 0.000 0.548 54 D N 2.316 122.587 120.400 -0.215 0.000 2.356 54 D HA -0.013 4.629 4.640 0.003 0.000 0.272 54 D C 0.438 176.809 176.300 0.119 0.000 1.337 54 D CA 0.222 54.237 54.000 0.025 0.000 0.970 54 D CB 0.613 41.539 40.800 0.210 0.000 1.092 54 D HN 0.627 nan 8.370 nan 0.000 0.516 55 K N 2.416 122.778 120.400 -0.064 0.000 2.103 55 K HA -0.099 4.223 4.320 0.003 0.000 0.207 55 K C 1.598 178.297 176.600 0.164 0.000 1.048 55 K CA 0.975 57.258 56.287 -0.006 0.000 0.930 55 K CB 0.110 32.520 32.500 -0.150 0.000 0.716 55 K HN 0.391 nan 8.250 nan 0.000 0.444 56 N N 0.386 119.162 118.700 0.127 0.000 2.171 56 N HA -0.162 4.580 4.740 0.003 0.000 0.184 56 N C 1.662 177.298 175.510 0.210 0.000 1.021 56 N CA 0.942 54.078 53.050 0.144 0.000 0.854 56 N CB -0.108 38.433 38.487 0.090 0.000 0.994 56 N HN 0.353 nan 8.380 nan 0.000 0.426 57 E N 0.123 120.472 120.200 0.248 0.000 2.204 57 E HA -0.135 4.217 4.350 0.003 0.000 0.195 57 E C 1.662 178.493 176.600 0.384 0.000 0.990 57 E CA 0.351 56.941 56.400 0.316 0.000 0.821 57 E CB -0.076 29.835 29.700 0.351 0.000 0.750 57 E HN 0.239 nan 8.360 nan 0.000 0.477 58 F N 0.841 120.926 119.950 0.224 0.000 2.075 58 F HA -0.230 4.298 4.527 0.003 0.000 0.297 58 F C 2.484 178.378 175.800 0.155 0.000 1.113 58 F CA 1.800 59.911 58.000 0.186 0.000 1.218 58 F CB -0.178 38.954 39.000 0.219 0.000 0.984 58 F HN -0.022 nan 8.300 nan 0.000 0.472 59 S N 0.337 116.230 115.700 0.322 0.000 2.368 59 S HA -0.179 4.293 4.470 0.003 0.000 0.225 59 S C 1.952 176.639 174.600 0.145 0.000 1.030 59 S CA 1.161 59.479 58.200 0.196 0.000 0.999 59 S CB -0.389 62.923 63.200 0.187 0.000 0.844 59 S HN 0.353 nan 8.310 nan 0.000 0.459 60 R N 0.597 121.217 120.500 0.200 0.000 2.105 60 R HA -0.045 4.297 4.340 0.003 0.000 0.239 60 R C 2.189 178.697 176.300 0.347 0.000 1.135 60 R CA 1.246 57.488 56.100 0.236 0.000 0.967 60 R CB -0.629 29.797 30.300 0.210 0.000 0.861 60 R HN 0.427 nan 8.270 nan 0.000 0.442 61 I N 1.120 121.869 120.570 0.299 0.000 2.142 61 I HA -0.309 3.863 4.170 0.003 0.000 0.240 61 I C 2.094 178.163 176.117 -0.079 0.000 1.078 61 I CA 1.580 62.886 61.300 0.010 0.000 1.343 61 I CB -0.239 37.593 38.000 -0.280 0.000 1.046 61 I HN 0.126 nan 8.210 nan 0.000 0.405 62 K N 0.306 120.636 120.400 -0.116 0.000 2.152 62 K HA -0.229 4.093 4.320 0.003 0.000 0.206 62 K C 2.146 178.735 176.600 -0.019 0.000 1.048 62 K CA 1.331 57.557 56.287 -0.102 0.000 0.933 62 K CB -0.182 32.263 32.500 -0.092 0.000 0.721 62 K HN 0.391 nan 8.250 nan 0.000 0.447 63 Q N 0.234 120.061 119.800 0.045 0.000 2.020 63 Q HA -0.077 4.265 4.340 0.003 0.000 0.198 63 Q C 2.300 178.350 176.000 0.083 0.000 0.974 63 Q CA 1.394 57.240 55.803 0.072 0.000 0.829 63 Q CB -0.190 28.608 28.738 0.099 0.000 0.894 63 Q HN 0.376 nan 8.270 nan 0.000 0.433 64 A N 1.031 123.935 122.820 0.141 0.000 1.948 64 A HA -0.243 4.079 4.320 0.003 0.000 0.220 64 A C 2.226 179.753 177.584 -0.094 0.000 1.177 64 A CA 1.857 53.970 52.037 0.126 0.000 0.636 64 A CB -0.903 18.279 19.000 0.303 0.000 0.815 64 A HN 0.438 nan 8.150 nan 0.000 0.449 65 A N -0.508 122.249 122.820 -0.105 0.000 1.855 65 A HA -0.114 4.207 4.320 0.003 0.000 0.215 65 A C 1.994 179.528 177.584 -0.083 0.000 1.191 65 A CA 2.059 54.009 52.037 -0.145 0.000 0.613 65 A CB -0.548 18.362 19.000 -0.150 0.000 0.829 65 A HN 0.534 nan 8.150 nan 0.000 0.442 66 E N -0.027 120.152 120.200 -0.035 0.000 2.038 66 E HA -0.219 4.133 4.350 0.003 0.000 0.195 66 E C 2.181 178.803 176.600 0.038 0.000 1.000 66 E CA 1.713 58.112 56.400 -0.002 0.000 0.803 66 E CB -0.274 29.436 29.700 0.016 0.000 0.750 66 E HN 0.522 nan 8.360 nan 0.000 0.448 67 R N -0.106 120.435 120.500 0.068 0.000 2.127 67 R HA -0.119 4.223 4.340 0.003 0.000 0.238 67 R C 2.214 178.611 176.300 0.161 0.000 1.134 67 R CA 1.615 57.802 56.100 0.145 0.000 0.975 67 R CB -0.309 30.074 30.300 0.138 0.000 0.865 67 R HN 0.312 nan 8.270 nan 0.000 0.447 68 I N -0.275 120.312 120.570 0.029 0.000 2.406 68 I HA -0.168 4.004 4.170 0.003 0.000 0.249 68 I C 2.312 178.443 176.117 0.023 0.000 1.122 68 I CA 0.945 62.240 61.300 -0.008 0.000 1.431 68 I CB -0.145 37.740 38.000 -0.193 0.000 1.087 68 I HN 0.136 nan 8.210 nan 0.000 0.424 69 R N 0.792 121.291 120.500 -0.002 0.000 2.092 69 R HA -0.093 4.249 4.340 0.003 0.000 0.231 69 R C 1.986 178.275 176.300 -0.018 0.000 1.119 69 R CA 1.281 57.373 56.100 -0.014 0.000 0.970 69 R CB -0.259 30.023 30.300 -0.029 0.000 0.864 69 R HN 0.388 nan 8.270 nan 0.000 0.440 70 N N -0.193 118.496 118.700 -0.018 0.000 2.300 70 N HA -0.083 4.659 4.740 0.003 0.000 0.179 70 N C 0.689 175.992 175.510 -0.346 0.000 1.016 70 N CA 1.034 53.983 53.050 -0.168 0.000 0.876 70 N CB 0.083 38.453 38.487 -0.195 0.000 0.979 70 N HN 0.406 nan 8.380 nan 0.000 0.432 71 H N -0.519 118.564 119.070 0.022 0.000 2.486 71 H HA 0.337 4.895 4.556 0.003 0.000 0.284 71 H C -0.105 175.248 175.328 0.043 0.000 1.103 71 H CA -0.086 55.980 56.048 0.029 0.000 1.089 71 H CB 0.294 30.070 29.762 0.023 0.000 1.603 71 H HN 0.076 nan 8.280 nan 0.000 0.557 72 S N -0.164 115.594 115.700 0.096 0.000 2.556 72 S HA 0.099 4.571 4.470 0.003 0.000 0.280 72 S C -0.199 174.442 174.600 0.069 0.000 1.141 72 S CA -0.941 57.321 58.200 0.103 0.000 0.883 72 S CB 1.946 65.218 63.200 0.120 0.000 1.103 72 S HN 0.035 nan 8.310 nan 0.000 0.453 73 D N 1.000 121.450 120.400 0.084 0.000 2.333 73 D HA 0.355 4.997 4.640 0.003 0.000 0.208 73 D C 0.645 177.006 176.300 0.102 0.000 0.984 73 D CA 0.759 54.804 54.000 0.074 0.000 0.873 73 D CB 0.428 41.274 40.800 0.077 0.000 0.935 73 D HN 0.814 nan 8.370 nan 0.000 0.521 74 A N 0.822 123.715 122.820 0.120 0.000 2.459 74 A HA 0.510 4.832 4.320 0.003 0.000 0.296 74 A C -1.623 176.033 177.584 0.119 0.000 1.039 74 A CA -0.684 51.458 52.037 0.176 0.000 0.698 74 A CB 1.673 20.808 19.000 0.225 0.000 1.261 74 A HN 0.075 nan 8.150 nan 0.000 0.405 75 L N 3.161 124.435 121.223 0.085 0.000 2.296 75 L HA 0.737 5.078 4.340 0.003 0.000 0.286 75 L C -1.049 175.805 176.870 -0.026 0.000 1.023 75 L CA -0.321 54.520 54.840 0.001 0.000 0.812 75 L CB 1.672 43.683 42.059 -0.079 0.000 1.223 75 L HN 0.429 nan 8.230 nan 0.000 0.421 76 V N 6.026 125.895 119.914 -0.075 0.000 2.370 76 V HA 0.454 4.576 4.120 0.003 0.000 0.279 76 V C -0.203 175.775 176.094 -0.193 0.000 1.029 76 V CA -0.507 61.686 62.300 -0.177 0.000 0.870 76 V CB 1.614 33.202 31.823 -0.392 0.000 0.984 76 V HN 0.655 nan 8.190 nan 0.000 0.451 77 V N 6.433 126.236 119.914 -0.184 0.000 2.435 77 V HA 0.651 4.773 4.120 0.003 0.000 0.290 77 V C -0.419 175.680 176.094 0.009 0.000 1.030 77 V CA -0.311 61.951 62.300 -0.064 0.000 0.881 77 V CB 1.438 33.270 31.823 0.015 0.000 0.983 77 V HN 0.705 nan 8.190 nan 0.000 0.445 78 I N 6.734 127.293 120.570 -0.018 0.000 2.359 78 I HA 0.832 5.003 4.170 0.003 0.000 0.284 78 I C 0.636 176.765 176.117 0.020 0.000 1.018 78 I CA 0.013 61.308 61.300 -0.009 0.000 1.173 78 I CB 1.092 39.070 38.000 -0.037 0.000 1.326 78 I HN 0.989 nan 8.210 nan 0.000 0.462 79 G N 6.003 114.830 108.800 0.046 0.000 2.550 79 G HA2 0.742 4.704 3.960 0.003 0.000 0.293 79 G HA3 0.742 4.704 3.960 0.003 0.000 0.293 79 G C -1.962 172.950 174.900 0.019 0.000 1.402 79 G CA -0.428 44.707 45.100 0.058 0.000 0.784 79 G HN 0.453 nan 8.290 nan 0.000 0.482 80 I N -0.994 119.611 120.570 0.059 0.000 3.004 80 I HA 0.610 4.782 4.170 0.003 0.000 0.305 80 I C 0.940 177.128 176.117 0.117 0.000 1.312 80 I CA 0.756 62.083 61.300 0.045 0.000 0.992 80 I CB 1.975 39.972 38.000 -0.006 0.000 1.282 80 I HN 1.898 nan 8.210 nan 0.000 0.449 81 G N 3.342 112.228 108.800 0.144 0.000 2.622 81 G HA2 -0.329 3.633 3.960 0.003 0.000 0.307 81 G HA3 -0.329 3.633 3.960 0.003 0.000 0.307 81 G C 0.894 175.843 174.900 0.082 0.000 1.226 81 G CA 0.500 45.649 45.100 0.082 0.000 0.997 81 G HN 1.445 nan 8.290 nan 0.000 0.551 82 G N -0.622 108.196 108.800 0.029 0.000 2.498 82 G HA2 0.141 4.103 3.960 0.003 0.000 0.219 82 G HA3 0.141 4.103 3.960 0.003 0.000 0.219 82 G C 1.686 176.640 174.900 0.089 0.000 1.119 82 G CA 1.842 46.964 45.100 0.037 0.000 0.766 82 G HN 1.203 nan 8.290 nan 0.000 0.552 83 S N -1.204 114.559 115.700 0.106 0.000 2.634 83 S HA 0.220 4.692 4.470 0.003 0.000 0.221 83 S C 0.830 175.547 174.600 0.196 0.000 0.952 83 S CA 0.048 58.322 58.200 0.122 0.000 0.930 83 S CB -0.004 63.254 63.200 0.097 0.000 0.780 83 S HN 0.668 nan 8.310 nan 0.000 0.498 84 Y N -0.313 119.996 120.300 0.015 0.000 2.965 84 Y HA 0.332 4.884 4.550 0.003 0.000 0.242 84 Y C 1.128 176.957 175.900 -0.119 0.000 1.078 84 Y CA -0.065 58.007 58.100 -0.048 0.000 1.288 84 Y CB -0.543 37.872 38.460 -0.075 0.000 1.459 84 Y HN 0.036 nan 8.280 nan 0.000 0.438 85 L N 1.662 122.641 121.223 -0.407 0.000 2.079 85 L HA -0.004 4.338 4.340 0.003 0.000 0.210 85 L C 2.471 179.282 176.870 -0.099 0.000 1.081 85 L CA 2.227 56.833 54.840 -0.391 0.000 0.752 85 L CB -1.656 40.367 42.059 -0.061 0.000 0.896 85 L HN 0.560 nan 8.230 nan 0.000 0.433 86 G N -1.131 107.705 108.800 0.060 0.000 2.453 86 G HA2 -0.226 3.736 3.960 0.003 0.000 0.215 86 G HA3 -0.226 3.736 3.960 0.003 0.000 0.215 86 G C 1.705 176.558 174.900 -0.077 0.000 1.201 86 G CA 1.074 46.172 45.100 -0.004 0.000 0.784 86 G HN 0.508 nan 8.290 nan 0.000 0.545 87 A N 0.769 123.564 122.820 -0.041 0.000 1.851 87 A HA -0.096 4.226 4.320 0.003 0.000 0.216 87 A C 2.347 179.899 177.584 -0.054 0.000 1.195 87 A CA 2.173 54.205 52.037 -0.010 0.000 0.622 87 A CB -0.626 18.444 19.000 0.117 0.000 0.831 87 A HN 0.369 nan 8.150 nan 0.000 0.444 88 R N -0.402 119.971 120.500 -0.212 0.000 2.117 88 R HA -0.161 4.180 4.340 0.003 0.000 0.243 88 R C 2.213 178.364 176.300 -0.248 0.000 1.143 88 R CA 1.684 57.543 56.100 -0.402 0.000 0.968 88 R CB -0.437 29.119 30.300 -1.239 0.000 0.863 88 R HN 0.476 nan 8.270 nan 0.000 0.444 89 A N 0.401 123.135 122.820 -0.143 0.000 1.877 89 A HA -0.077 4.245 4.320 0.003 0.000 0.216 89 A C 2.363 179.962 177.584 0.025 0.000 1.186 89 A CA 1.618 53.685 52.037 0.049 0.000 0.620 89 A CB -0.908 18.139 19.000 0.078 0.000 0.822 89 A HN 0.536 nan 8.150 nan 0.000 0.443 90 A N -0.009 122.738 122.820 -0.121 0.000 1.858 90 A HA -0.089 4.233 4.320 0.003 0.000 0.216 90 A C 2.150 179.487 177.584 -0.412 0.000 1.190 90 A CA 1.558 53.215 52.037 -0.633 0.000 0.617 90 A CB -0.696 17.916 19.000 -0.647 0.000 0.827 90 A HN 0.479 nan 8.150 nan 0.000 0.443 91 I N -0.206 120.236 120.570 -0.213 0.000 2.163 91 I HA -0.281 3.891 4.170 0.003 0.000 0.243 91 I C 2.601 178.665 176.117 -0.089 0.000 1.085 91 I CA 1.674 62.897 61.300 -0.129 0.000 1.347 91 I CB -0.441 37.539 38.000 -0.033 0.000 1.044 91 I HN 0.420 nan 8.210 nan 0.000 0.408 92 E N 0.846 121.019 120.200 -0.045 0.000 2.077 92 E HA -0.209 4.142 4.350 0.003 0.000 0.193 92 E C 2.276 178.885 176.600 0.014 0.000 0.989 92 E CA 1.510 57.918 56.400 0.013 0.000 0.800 92 E CB -0.222 29.530 29.700 0.087 0.000 0.746 92 E HN 0.526 nan 8.360 nan 0.000 0.452 93 A N 0.644 123.465 122.820 0.002 0.000 2.119 93 A HA -0.034 4.288 4.320 0.003 0.000 0.217 93 A C 2.063 179.625 177.584 -0.036 0.000 1.153 93 A CA 0.756 52.807 52.037 0.023 0.000 0.692 93 A CB -0.195 18.875 19.000 0.117 0.000 0.799 93 A HN 0.120 nan 8.150 nan 0.000 0.458 94 L N -1.323 119.831 121.223 -0.115 0.000 2.609 94 L HA 0.160 4.502 4.340 0.003 0.000 0.230 94 L C 0.927 177.752 176.870 -0.074 0.000 1.087 94 L CA -0.180 54.592 54.840 -0.113 0.000 0.874 94 L CB 0.192 42.129 42.059 -0.204 0.000 1.114 94 L HN 0.109 nan 8.230 nan 0.000 0.488 107 Q N 2.319 122.111 119.800 -0.013 0.000 2.259 107 Q HA 0.505 4.847 4.340 0.003 0.000 0.249 107 Q C -0.113 175.794 176.000 -0.156 0.000 0.914 107 Q CA -0.541 55.196 55.803 -0.110 0.000 0.904 107 Q CB 1.302 30.000 28.738 -0.067 0.000 1.213 107 Q HN 0.560 nan 8.270 nan 0.000 0.428 108 I N 3.025 123.379 120.570 -0.360 0.000 2.377 108 I HA 0.345 4.516 4.170 0.003 0.000 0.293 108 I C -0.433 175.262 176.117 -0.703 0.000 0.987 108 I CA -0.636 60.409 61.300 -0.425 0.000 1.185 108 I CB 0.371 38.109 38.000 -0.438 0.000 1.341 108 I HN 0.512 nan 8.210 nan 0.000 0.455 109 Y N 5.148 125.141 120.300 -0.512 0.000 2.570 109 Y HA 0.617 5.168 4.550 0.003 0.000 0.345 109 Y C -0.543 174.985 175.900 -0.619 0.000 1.014 109 Y CA -0.719 57.137 58.100 -0.407 0.000 1.063 109 Y CB 2.263 40.620 38.460 -0.173 0.000 1.272 109 Y HN 0.280 nan 8.280 nan 0.000 0.477 110 F N 0.765 120.842 119.950 0.210 0.000 2.551 110 F HA 0.861 5.390 4.527 0.003 0.000 0.316 110 F C 0.020 175.918 175.800 0.163 0.000 1.089 110 F CA -0.771 57.306 58.000 0.129 0.000 0.915 110 F CB 2.003 41.093 39.000 0.149 0.000 1.186 110 F HN 0.541 nan 8.300 nan 0.000 0.456 111 A N 0.478 123.432 122.820 0.223 0.000 2.568 111 A HA 0.720 5.042 4.320 0.003 0.000 0.291 111 A C 0.512 178.139 177.584 0.072 0.000 1.159 111 A CA -0.323 51.850 52.037 0.227 0.000 0.679 111 A CB 0.908 20.019 19.000 0.185 0.000 1.285 111 A HN 1.657 nan 8.150 nan 0.000 0.428 112 G N -0.478 108.377 108.800 0.092 0.000 2.212 112 G HA2 -0.293 3.669 3.960 0.003 0.000 0.266 112 G HA3 -0.293 3.669 3.960 0.003 0.000 0.266 112 G C 0.846 175.706 174.900 -0.066 0.000 0.978 112 G CA 1.192 46.316 45.100 0.039 0.000 0.632 112 G HN 1.606 nan 8.290 nan 0.000 0.537 113 Q N 0.602 120.278 119.800 -0.207 0.000 2.365 113 Q HA 0.177 4.519 4.340 0.003 0.000 0.203 113 Q C 0.511 176.357 176.000 -0.256 0.000 0.929 113 Q CA 1.209 56.808 55.803 -0.339 0.000 0.948 113 Q CB -0.284 27.950 28.738 -0.841 0.000 1.043 113 Q HN 0.913 nan 8.270 nan 0.000 0.505 114 N N -0.850 117.742 118.700 -0.181 0.000 3.106 114 N HA 0.321 5.063 4.740 0.003 0.000 0.253 114 N C -0.962 174.515 175.510 -0.055 0.000 1.506 114 N CA -0.882 52.082 53.050 -0.143 0.000 0.876 114 N CB 0.115 38.462 38.487 -0.233 0.000 1.452 114 N HN 0.033 nan 8.380 nan 0.000 0.542 115 I N -0.466 120.082 120.570 -0.037 0.000 3.283 115 I HA 0.246 4.418 4.170 0.003 0.000 0.342 115 I C -0.021 176.100 176.117 0.008 0.000 1.510 115 I CA -0.307 60.994 61.300 0.002 0.000 1.006 115 I CB 0.461 38.461 38.000 0.001 0.000 1.596 115 I HN 0.522 nan 8.210 nan 0.000 0.509 116 S N 0.146 115.857 115.700 0.019 0.000 2.438 116 S HA 0.269 4.741 4.470 0.003 0.000 0.293 116 S C 1.236 175.870 174.600 0.057 0.000 1.141 116 S CA -0.400 57.821 58.200 0.034 0.000 1.080 116 S CB 1.215 64.444 63.200 0.048 0.000 0.978 116 S HN 0.354 nan 8.310 nan 0.000 0.479 117 S N 3.954 119.664 115.700 0.017 0.000 2.368 117 S HA -0.104 4.367 4.470 0.003 0.000 0.225 117 S C 1.900 176.475 174.600 -0.041 0.000 1.030 117 S CA 1.869 60.068 58.200 -0.002 0.000 0.999 117 S CB -0.616 62.575 63.200 -0.014 0.000 0.844 117 S HN 0.871 nan 8.310 nan 0.000 0.459 118 T N 0.930 115.437 114.554 -0.078 0.000 2.788 118 T HA -0.124 4.228 4.350 0.003 0.000 0.268 118 T C 1.544 176.061 174.700 -0.305 0.000 1.044 118 T CA 1.451 63.405 62.100 -0.244 0.000 1.139 118 T CB -0.420 68.322 68.868 -0.209 0.000 0.867 118 T HN 0.527 nan 8.240 nan 0.000 0.454 119 Y N 1.451 121.647 120.300 -0.173 0.000 2.153 119 Y HA 0.012 4.564 4.550 0.003 0.000 0.289 119 Y C 2.054 177.948 175.900 -0.009 0.000 1.127 119 Y CA 0.900 58.956 58.100 -0.072 0.000 1.131 119 Y CB -0.389 38.065 38.460 -0.010 0.000 0.995 119 Y HN 0.117 nan 8.280 nan 0.000 0.505 120 I N -0.664 119.952 120.570 0.077 0.000 2.226 120 I HA -0.323 3.849 4.170 0.003 0.000 0.245 120 I C 2.776 178.834 176.117 -0.097 0.000 1.100 120 I CA 1.655 62.966 61.300 0.019 0.000 1.374 120 I CB -0.640 37.423 38.000 0.104 0.000 1.057 120 I HN 0.283 nan 8.210 nan 0.000 0.413 121 S N 0.198 115.847 115.700 -0.085 0.000 2.359 121 S HA -0.256 4.216 4.470 0.003 0.000 0.224 121 S C 1.983 176.599 174.600 0.026 0.000 1.035 121 S CA 1.541 59.708 58.200 -0.054 0.000 1.018 121 S CB -0.530 62.650 63.200 -0.033 0.000 0.876 121 S HN 0.528 nan 8.310 nan 0.000 0.448 122 H N -0.519 118.474 119.070 -0.129 0.000 2.495 122 H HA 0.056 4.614 4.556 0.003 0.000 0.287 122 H C 1.922 177.141 175.328 -0.182 0.000 1.033 122 H CA 0.895 56.864 56.048 -0.132 0.000 1.307 122 H CB 0.067 29.768 29.762 -0.101 0.000 1.401 122 H HN 0.308 nan 8.280 nan 0.000 0.555 123 L N 0.374 121.513 121.223 -0.140 0.000 2.179 123 L HA -0.076 4.266 4.340 0.003 0.000 0.208 123 L C 1.807 178.564 176.870 -0.188 0.000 1.096 123 L CA 0.953 55.677 54.840 -0.194 0.000 0.779 123 L CB -0.273 41.644 42.059 -0.237 0.000 0.922 123 L HN 0.118 nan 8.230 nan 0.000 0.443 124 L N -0.198 120.904 121.223 -0.202 0.000 2.046 124 L HA -0.197 4.145 4.340 0.003 0.000 0.208 124 L C 2.104 178.860 176.870 -0.190 0.000 1.077 124 L CA 1.617 56.279 54.840 -0.296 0.000 0.747 124 L CB -1.106 40.758 42.059 -0.324 0.000 0.896 124 L HN 0.310 nan 8.230 nan 0.000 0.432 125 D N -1.182 119.148 120.400 -0.117 0.000 2.144 125 D HA -0.118 4.524 4.640 0.003 0.000 0.200 125 D C 2.310 178.560 176.300 -0.084 0.000 0.978 125 D CA 1.032 54.983 54.000 -0.081 0.000 0.833 125 D CB -0.174 40.581 40.800 -0.074 0.000 0.961 125 D HN 0.169 nan 8.370 nan 0.000 0.470 126 V N 0.773 120.623 119.914 -0.107 0.000 2.626 126 V HA -0.133 3.988 4.120 0.003 0.000 0.252 126 V C 2.224 178.237 176.094 -0.136 0.000 1.067 126 V CA 0.972 63.213 62.300 -0.098 0.000 1.081 126 V CB -0.350 31.421 31.823 -0.086 0.000 0.686 126 V HN 0.205 nan 8.190 nan 0.000 0.468 127 L N -0.889 120.227 121.223 -0.179 0.000 2.592 127 L HA 0.159 4.501 4.340 0.003 0.000 0.227 127 L C 0.676 177.536 176.870 -0.017 0.000 1.127 127 L CA -0.083 54.670 54.840 -0.144 0.000 0.884 127 L CB -0.160 41.784 42.059 -0.192 0.000 1.065 127 L HN 0.200 nan 8.230 nan 0.000 0.457 128 E N 1.828 122.023 120.200 -0.009 0.000 2.614 128 E HA 0.053 4.405 4.350 0.003 0.000 0.245 128 E C 1.102 177.712 176.600 0.017 0.000 1.039 128 E CA 0.857 57.273 56.400 0.026 0.000 0.948 128 E CB 0.117 29.820 29.700 0.004 0.000 0.937 128 E HN 0.373 nan 8.360 nan 0.000 0.498 129 G N 3.345 112.157 108.800 0.020 0.000 2.182 129 G HA2 -0.242 3.720 3.960 0.003 0.000 0.248 129 G HA3 -0.242 3.720 3.960 0.003 0.000 0.248 129 G C -0.077 174.840 174.900 0.028 0.000 1.042 129 G CA -0.008 45.098 45.100 0.010 0.000 0.775 129 G HN 0.305 nan 8.290 nan 0.000 0.501 130 K N 0.630 121.057 120.400 0.045 0.000 2.378 130 K HA 0.392 4.714 4.320 0.003 0.000 0.252 130 K C -0.737 175.931 176.600 0.113 0.000 0.931 130 K CA -0.828 55.499 56.287 0.066 0.000 0.794 130 K CB 1.749 34.277 32.500 0.047 0.000 1.181 130 K HN 0.186 nan 8.250 nan 0.000 0.425 131 D N 3.199 123.686 120.400 0.145 0.000 2.308 131 D HA 0.296 4.937 4.640 0.003 0.000 0.251 131 D C -0.007 176.433 176.300 0.234 0.000 1.127 131 D CA -0.190 53.958 54.000 0.247 0.000 0.876 131 D CB 0.924 41.857 40.800 0.222 0.000 1.176 131 D HN 0.224 nan 8.370 nan 0.000 0.446 132 L N -0.544 120.874 121.223 0.325 0.000 2.359 132 L HA 0.718 5.060 4.340 0.003 0.000 0.256 132 L C -0.489 176.532 176.870 0.251 0.000 1.026 132 L CA -0.801 54.187 54.840 0.247 0.000 0.828 132 L CB 1.727 43.916 42.059 0.217 0.000 1.406 132 L HN 0.020 nan 8.230 nan 0.000 0.413 133 S N 1.011 116.818 115.700 0.178 0.000 2.599 133 S HA 0.874 5.346 4.470 0.003 0.000 0.294 133 S C -0.934 173.752 174.600 0.145 0.000 1.094 133 S CA -0.499 57.815 58.200 0.189 0.000 0.931 133 S CB 1.693 64.984 63.200 0.153 0.000 1.093 133 S HN 0.517 nan 8.310 nan 0.000 0.488 134 I N 2.831 123.513 120.570 0.187 0.000 2.509 134 I HA 0.467 4.639 4.170 0.003 0.000 0.293 134 I C -0.539 175.657 176.117 0.131 0.000 1.020 134 I CA -0.717 60.647 61.300 0.106 0.000 1.088 134 I CB 1.782 39.872 38.000 0.150 0.000 1.267 134 I HN 0.539 nan 8.210 nan 0.000 0.430 135 N N 4.863 123.581 118.700 0.031 0.000 2.524 135 N HA 0.327 5.069 4.740 0.003 0.000 0.261 135 N C -1.494 173.997 175.510 -0.032 0.000 0.998 135 N CA -0.263 52.806 53.050 0.033 0.000 0.915 135 N CB 1.700 40.177 38.487 -0.017 0.000 1.187 135 N HN 0.400 nan 8.380 nan 0.000 0.507 136 V N 5.555 125.414 119.914 -0.092 0.000 2.394 136 V HA 0.596 4.718 4.120 0.003 0.000 0.282 136 V C -0.570 175.454 176.094 -0.117 0.000 1.031 136 V CA -0.537 61.644 62.300 -0.198 0.000 0.881 136 V CB 0.571 32.045 31.823 -0.582 0.000 0.982 136 V HN 0.545 nan 8.190 nan 0.000 0.451 137 I N 6.400 126.936 120.570 -0.057 0.000 2.418 137 I HA 0.630 4.802 4.170 0.003 0.000 0.287 137 I C -0.306 175.812 176.117 0.002 0.000 1.008 137 I CA -0.139 61.158 61.300 -0.004 0.000 1.104 137 I CB 1.838 39.860 38.000 0.037 0.000 1.264 137 I HN 0.633 nan 8.210 nan 0.000 0.438 138 S N 4.741 120.446 115.700 0.009 0.000 2.584 138 S HA 0.226 4.698 4.470 0.003 0.000 0.280 138 S C 0.273 174.895 174.600 0.038 0.000 1.162 138 S CA -0.751 57.463 58.200 0.022 0.000 0.951 138 S CB 1.595 64.799 63.200 0.007 0.000 1.108 138 S HN 0.762 nan 8.310 nan 0.000 0.464 139 K N 2.138 122.569 120.400 0.051 0.000 2.097 139 K HA -0.046 4.276 4.320 0.003 0.000 0.206 139 K C 1.587 178.223 176.600 0.060 0.000 1.049 139 K CA 2.129 58.453 56.287 0.062 0.000 0.933 139 K CB -0.124 32.420 32.500 0.073 0.000 0.717 139 K HN 0.650 nan 8.250 nan 0.000 0.442 140 S N -2.061 113.673 115.700 0.056 0.000 2.512 140 S HA 0.211 4.683 4.470 0.003 0.000 0.216 140 S C 1.359 175.990 174.600 0.050 0.000 1.006 140 S CA 0.204 58.437 58.200 0.056 0.000 0.915 140 S CB 0.791 64.026 63.200 0.059 0.000 0.824 140 S HN 0.480 nan 8.310 nan 0.000 0.497 141 G N 1.755 110.581 108.800 0.043 0.000 2.189 141 G HA2 -0.358 3.604 3.960 0.003 0.000 0.267 141 G HA3 -0.358 3.604 3.960 0.003 0.000 0.267 141 G C 0.849 175.783 174.900 0.057 0.000 0.975 141 G CA 1.111 46.234 45.100 0.039 0.000 0.644 141 G HN 1.061 nan 8.290 nan 0.000 0.537 142 T N -2.044 112.546 114.554 0.061 0.000 3.040 142 T HA 0.339 4.691 4.350 0.003 0.000 0.250 142 T C 1.002 175.762 174.700 0.101 0.000 1.058 142 T CA 0.912 63.054 62.100 0.070 0.000 0.988 142 T CB 0.277 69.176 68.868 0.052 0.000 0.993 142 T HN 0.423 nan 8.240 nan 0.000 0.519 143 T N 3.568 118.176 114.554 0.089 0.000 2.829 143 T HA 0.111 4.463 4.350 0.003 0.000 0.293 143 T C 1.364 176.129 174.700 0.108 0.000 0.970 143 T CA 0.149 62.306 62.100 0.095 0.000 1.168 143 T CB 0.933 69.841 68.868 0.067 0.000 0.911 143 T HN 0.274 nan 8.240 nan 0.000 0.535 144 T N 3.959 118.594 114.554 0.135 0.000 2.607 144 T HA -0.182 4.170 4.350 0.003 0.000 0.267 144 T C 1.891 176.652 174.700 0.101 0.000 1.049 144 T CA 1.666 63.847 62.100 0.136 0.000 1.162 144 T CB -0.246 68.701 68.868 0.131 0.000 0.863 144 T HN 0.672 nan 8.240 nan 0.000 0.424 145 E N 1.314 121.558 120.200 0.072 0.000 2.021 145 E HA -0.113 4.239 4.350 0.003 0.000 0.200 145 E C -0.402 176.243 176.600 0.075 0.000 1.015 145 E CA 1.595 58.029 56.400 0.056 0.000 0.824 145 E CB -1.195 28.516 29.700 0.018 0.000 0.762 145 E HN 0.461 nan 8.360 nan 0.000 0.454 146 P HA -0.095 nan 4.420 nan 0.000 0.223 146 P C 0.814 178.192 177.300 0.130 0.000 1.151 146 P CA 1.586 64.733 63.100 0.077 0.000 0.787 146 P CB 0.167 31.888 31.700 0.035 0.000 0.788 147 A N 0.171 123.070 122.820 0.132 0.000 1.897 147 A HA -0.091 4.231 4.320 0.003 0.000 0.215 147 A C 2.326 180.042 177.584 0.221 0.000 1.181 147 A CA 1.023 53.168 52.037 0.180 0.000 0.620 147 A CB -1.372 17.714 19.000 0.144 0.000 0.821 147 A HN 0.102 nan 8.150 nan 0.000 0.443 148 I N -0.326 120.346 120.570 0.170 0.000 2.252 148 I HA -0.219 3.952 4.170 0.003 0.000 0.245 148 I C 2.883 179.115 176.117 0.192 0.000 1.102 148 I CA 0.976 62.368 61.300 0.154 0.000 1.385 148 I CB -0.268 37.800 38.000 0.114 0.000 1.064 148 I HN 0.343 nan 8.210 nan 0.000 0.414 149 A N 0.336 123.291 122.820 0.225 0.000 2.070 149 A HA -0.224 4.097 4.320 0.003 0.000 0.220 149 A C 2.123 179.981 177.584 0.457 0.000 1.159 149 A CA 1.219 53.447 52.037 0.319 0.000 0.656 149 A CB -0.700 18.472 19.000 0.287 0.000 0.800 149 A HN 0.412 nan 8.150 nan 0.000 0.453 150 F N 0.565 120.625 119.950 0.184 0.000 2.074 150 F HA -0.031 4.497 4.527 0.003 0.000 0.293 150 F C 2.344 178.251 175.800 0.179 0.000 1.116 150 F CA 1.290 59.396 58.000 0.176 0.000 1.212 150 F CB -0.569 38.495 39.000 0.107 0.000 0.998 150 F HN 0.113 nan 8.300 nan 0.000 0.471 151 R N 0.344 120.903 120.500 0.098 0.000 2.134 151 R HA -0.245 4.097 4.340 0.003 0.000 0.248 151 R C 2.302 178.580 176.300 -0.036 0.000 1.143 151 R CA 2.310 58.394 56.100 -0.028 0.000 0.957 151 R CB -0.948 29.378 30.300 0.044 0.000 0.867 151 R HN 0.373 nan 8.270 nan 0.000 0.441 152 I N -0.455 120.131 120.570 0.026 0.000 2.226 152 I HA -0.284 3.888 4.170 0.003 0.000 0.245 152 I C 1.983 178.020 176.117 -0.132 0.000 1.100 152 I CA 1.512 62.778 61.300 -0.056 0.000 1.374 152 I CB -0.258 37.696 38.000 -0.077 0.000 1.057 152 I HN 0.080 nan 8.210 nan 0.000 0.413 153 F N 0.482 120.427 119.950 -0.010 0.000 2.293 153 F HA -0.071 4.458 4.527 0.003 0.000 0.297 153 F C 2.701 178.497 175.800 -0.006 0.000 1.089 153 F CA 0.997 59.011 58.000 0.023 0.000 1.377 153 F CB -0.275 38.772 39.000 0.078 0.000 1.051 153 F HN -0.113 nan 8.300 nan 0.000 0.511 154 R N 0.631 121.076 120.500 -0.092 0.000 2.070 154 R HA -0.198 4.143 4.340 0.003 0.000 0.233 154 R C 2.251 178.526 176.300 -0.042 0.000 1.137 154 R CA 2.076 58.042 56.100 -0.224 0.000 0.945 154 R CB -0.740 29.197 30.300 -0.606 0.000 0.845 154 R HN 0.219 nan 8.270 nan 0.000 0.430 155 D N -0.631 119.739 120.400 -0.050 0.000 2.133 155 D HA -0.256 4.386 4.640 0.003 0.000 0.195 155 D C 1.691 178.000 176.300 0.015 0.000 0.997 155 D CA 1.442 55.431 54.000 -0.018 0.000 0.840 155 D CB -0.168 40.617 40.800 -0.026 0.000 0.947 155 D HN 0.375 nan 8.370 nan 0.000 0.452 156 Y N 0.485 120.724 120.300 -0.102 0.000 2.200 156 Y HA -0.164 4.388 4.550 0.003 0.000 0.290 156 Y C 2.473 178.345 175.900 -0.046 0.000 1.137 156 Y CA 1.442 59.475 58.100 -0.112 0.000 1.163 156 Y CB -0.145 38.188 38.460 -0.212 0.000 0.988 156 Y HN -0.088 nan 8.280 nan 0.000 0.518 157 M N 0.203 119.887 119.600 0.141 0.000 2.175 157 M HA -0.186 4.296 4.480 0.003 0.000 0.264 157 M C 1.805 178.154 176.300 0.080 0.000 1.063 157 M CA 1.656 57.049 55.300 0.154 0.000 1.119 157 M CB -0.865 31.908 32.600 0.288 0.000 1.377 157 M HN 0.424 nan 8.290 nan 0.000 0.415 158 E N -0.298 119.926 120.200 0.040 0.000 2.208 158 E HA -0.154 4.198 4.350 0.003 0.000 0.193 158 E C 1.836 178.413 176.600 -0.039 0.000 0.988 158 E CA 0.752 57.170 56.400 0.030 0.000 0.828 158 E CB 0.101 29.817 29.700 0.027 0.000 0.763 158 E HN 0.250 nan 8.360 nan 0.000 0.478 159 K N 0.845 121.172 120.400 -0.121 0.000 2.243 159 K HA 0.002 4.324 4.320 0.003 0.000 0.201 159 K C 1.819 178.267 176.600 -0.253 0.000 1.051 159 K CA 0.699 56.886 56.287 -0.168 0.000 0.970 159 K CB 0.177 32.564 32.500 -0.189 0.000 0.755 159 K HN -0.117 nan 8.250 nan 0.000 0.465 160 K N -1.017 119.142 120.400 -0.401 0.000 2.166 160 K HA -0.011 4.311 4.320 0.003 0.000 0.201 160 K C 0.593 176.913 176.600 -0.466 0.000 1.052 160 K CA 1.040 56.994 56.287 -0.556 0.000 0.969 160 K CB 0.274 32.228 32.500 -0.910 0.000 0.761 160 K HN 0.104 nan 8.250 nan 0.000 0.459 161 Y N -0.454 119.795 120.300 -0.086 0.000 2.500 161 Y HA 0.302 4.854 4.550 0.003 0.000 0.246 161 Y C 0.479 176.365 175.900 -0.023 0.000 1.146 161 Y CA 0.091 58.170 58.100 -0.035 0.000 1.230 161 Y CB 1.238 39.696 38.460 -0.002 0.000 1.214 161 Y HN 0.183 nan 8.280 nan 0.000 0.526 162 G N 0.826 109.682 108.800 0.093 0.000 2.733 162 G HA2 -0.268 3.694 3.960 0.003 0.000 0.686 162 G HA3 -0.268 3.694 3.960 0.003 0.000 0.686 162 G C 0.509 175.457 174.900 0.079 0.000 1.373 162 G CA -0.089 45.047 45.100 0.059 0.000 0.838 162 G HN 0.219 nan 8.290 nan 0.000 0.588 163 K N 0.131 120.561 120.400 0.049 0.000 2.001 163 K HA -0.172 4.150 4.320 0.003 0.000 0.214 163 K C 2.427 179.058 176.600 0.052 0.000 1.050 163 K CA 2.238 58.557 56.287 0.052 0.000 0.934 163 K CB -0.179 32.337 32.500 0.026 0.000 0.718 163 K HN 0.572 nan 8.250 nan 0.000 0.443 164 E N 0.774 120.990 120.200 0.027 0.000 2.118 164 E HA -0.235 4.117 4.350 0.003 0.000 0.195 164 E C 1.708 178.312 176.600 0.007 0.000 0.992 164 E CA 1.646 58.051 56.400 0.008 0.000 0.804 164 E CB -0.022 29.675 29.700 -0.004 0.000 0.741 164 E HN 0.227 nan 8.360 nan 0.000 0.458 165 E N -0.360 119.851 120.200 0.020 0.000 2.158 165 E HA 0.032 4.384 4.350 0.003 0.000 0.191 165 E C 1.751 178.318 176.600 -0.054 0.000 0.982 165 E CA 1.153 57.534 56.400 -0.031 0.000 0.823 165 E CB -0.423 29.267 29.700 -0.017 0.000 0.766 165 E HN 0.296 nan 8.360 nan 0.000 0.468 166 A N 0.987 123.843 122.820 0.060 0.000 1.877 166 A HA -0.177 4.145 4.320 0.003 0.000 0.216 166 A C 2.159 179.829 177.584 0.143 0.000 1.186 166 A CA 1.597 53.708 52.037 0.123 0.000 0.620 166 A CB -0.515 18.607 19.000 0.203 0.000 0.822 166 A HN 0.226 nan 8.150 nan 0.000 0.443 167 R N -0.232 120.370 120.500 0.169 0.000 2.211 167 R HA -0.159 4.183 4.340 0.003 0.000 0.240 167 R C 1.780 178.146 176.300 0.111 0.000 1.144 167 R CA 1.700 57.939 56.100 0.232 0.000 0.992 167 R CB -0.247 30.065 30.300 0.019 0.000 0.869 167 R HN 0.540 nan 8.270 nan 0.000 0.462 168 K N -0.215 120.180 120.400 -0.009 0.000 2.314 168 K HA 0.030 4.352 4.320 0.003 0.000 0.198 168 K C 1.418 177.939 176.600 -0.132 0.000 1.045 168 K CA 0.552 56.782 56.287 -0.096 0.000 0.988 168 K CB 0.306 32.748 32.500 -0.097 0.000 0.783 168 K HN 0.059 nan 8.250 nan 0.000 0.484 169 R N 0.518 120.981 120.500 -0.062 0.000 2.427 169 R HA 0.279 4.621 4.340 0.003 0.000 0.262 169 R C -0.241 176.146 176.300 0.145 0.000 0.943 169 R CA 0.070 56.210 56.100 0.066 0.000 1.081 169 R CB 0.320 30.605 30.300 -0.024 0.000 1.166 169 R HN 0.063 nan 8.270 nan 0.000 0.534 170 I N 0.679 121.202 120.570 -0.079 0.000 2.447 170 I HA 0.284 4.456 4.170 0.003 0.000 0.287 170 I C -0.965 174.998 176.117 -0.256 0.000 1.023 170 I CA -0.932 60.327 61.300 -0.069 0.000 1.083 170 I CB 1.506 39.331 38.000 -0.291 0.000 1.245 170 I HN -0.056 nan 8.210 nan 0.000 0.434 171 Y N 5.034 125.349 120.300 0.025 0.000 2.364 171 Y HA 0.606 5.158 4.550 0.003 0.000 0.340 171 Y C -0.152 175.785 175.900 0.061 0.000 0.975 171 Y CA -1.129 57.037 58.100 0.111 0.000 1.089 171 Y CB 2.053 40.626 38.460 0.187 0.000 1.192 171 Y HN 0.153 nan 8.280 nan 0.000 0.454 172 V N 2.758 122.798 119.914 0.209 0.000 2.495 172 V HA 0.449 4.571 4.120 0.003 0.000 0.298 172 V C -0.442 175.777 176.094 0.209 0.000 1.031 172 V CA -0.617 61.750 62.300 0.111 0.000 0.871 172 V CB 2.033 33.890 31.823 0.057 0.000 0.988 172 V HN 0.831 nan 8.190 nan 0.000 0.432 173 T N 3.637 118.283 114.554 0.152 0.000 2.809 173 T HA 0.624 4.976 4.350 0.003 0.000 0.296 173 T C -0.156 174.610 174.700 0.111 0.000 1.015 173 T CA -0.236 61.978 62.100 0.190 0.000 0.954 173 T CB 1.413 70.372 68.868 0.151 0.000 0.950 173 T HN 0.844 nan 8.240 nan 0.000 0.450 174 T N 1.651 116.275 114.554 0.116 0.000 2.612 174 T HA 0.393 4.745 4.350 0.003 0.000 0.296 174 T C -1.205 173.549 174.700 0.089 0.000 1.148 174 T CA -0.583 61.566 62.100 0.082 0.000 1.077 174 T CB 1.264 70.169 68.868 0.060 0.000 1.591 174 T HN 0.565 nan 8.240 nan 0.000 0.479 175 D N -0.035 120.410 120.400 0.075 0.000 2.363 175 D HA 0.266 4.908 4.640 0.003 0.000 0.240 175 D C 1.308 177.651 176.300 0.072 0.000 1.236 175 D CA 0.123 54.166 54.000 0.073 0.000 0.927 175 D CB 0.660 41.498 40.800 0.064 0.000 1.150 175 D HN 0.469 nan 8.370 nan 0.000 0.458 176 R N -0.663 119.877 120.500 0.067 0.000 2.119 176 R HA -0.046 4.296 4.340 0.003 0.000 0.222 176 R C 1.520 177.848 176.300 0.048 0.000 1.088 176 R CA 1.802 57.939 56.100 0.062 0.000 0.984 176 R CB 0.047 30.384 30.300 0.062 0.000 0.884 176 R HN 0.704 nan 8.270 nan 0.000 0.447 177 T N -2.672 111.908 114.554 0.043 0.000 3.176 177 T HA 0.132 4.484 4.350 0.003 0.000 0.259 177 T C 0.374 175.096 174.700 0.036 0.000 0.978 177 T CA -0.521 61.600 62.100 0.035 0.000 1.050 177 T CB 0.049 68.934 68.868 0.028 0.000 1.136 177 T HN 0.129 nan 8.240 nan 0.000 0.465 178 K N 1.237 121.660 120.400 0.039 0.000 2.090 178 K HA 0.688 5.009 4.320 0.003 0.000 0.249 178 K C 0.356 176.983 176.600 0.045 0.000 0.995 178 K CA -0.505 55.805 56.287 0.039 0.000 0.914 178 K CB 1.173 33.695 32.500 0.036 0.000 1.057 178 K HN 0.665 nan 8.250 nan 0.000 0.462 179 G N -0.741 108.085 108.800 0.044 0.000 2.459 179 G HA2 0.122 4.084 3.960 0.003 0.000 0.685 179 G HA3 0.122 4.084 3.960 0.003 0.000 0.685 179 G C 0.200 175.130 174.900 0.051 0.000 1.303 179 G CA -0.360 44.769 45.100 0.048 0.000 0.907 179 G HN 0.688 nan 8.290 nan 0.000 0.632 180 A N -0.115 122.739 122.820 0.056 0.000 1.929 180 A HA 0.289 4.610 4.320 0.003 0.000 0.216 180 A C 2.613 180.248 177.584 0.084 0.000 1.176 180 A CA 1.957 54.035 52.037 0.068 0.000 0.628 180 A CB -0.370 18.674 19.000 0.073 0.000 0.816 180 A HN 1.023 nan 8.150 nan 0.000 0.444 181 L N -0.669 120.597 121.223 0.072 0.000 2.012 181 L HA -0.232 4.110 4.340 0.003 0.000 0.210 181 L C 2.659 179.584 176.870 0.092 0.000 1.073 181 L CA 2.053 56.935 54.840 0.070 0.000 0.748 181 L CB -0.388 41.681 42.059 0.017 0.000 0.891 181 L HN 0.351 nan 8.230 nan 0.000 0.431 182 K N 0.720 121.164 120.400 0.073 0.000 2.147 182 K HA -0.231 4.091 4.320 0.003 0.000 0.205 182 K C 1.954 178.594 176.600 0.067 0.000 1.049 182 K CA 1.522 57.851 56.287 0.069 0.000 0.936 182 K CB -0.102 32.431 32.500 0.056 0.000 0.722 182 K HN 0.002 nan 8.250 nan 0.000 0.446 183 K N -0.183 120.258 120.400 0.068 0.000 2.025 183 K HA -0.059 4.263 4.320 0.003 0.000 0.207 183 K C 1.881 178.524 176.600 0.072 0.000 1.049 183 K CA 1.191 57.513 56.287 0.059 0.000 0.933 183 K CB -0.448 32.086 32.500 0.057 0.000 0.714 183 K HN 0.145 nan 8.250 nan 0.000 0.438 184 L N 0.571 121.864 121.223 0.117 0.000 2.056 184 L HA 0.057 4.399 4.340 0.003 0.000 0.207 184 L C 2.096 179.058 176.870 0.153 0.000 1.078 184 L CA 2.071 57.010 54.840 0.165 0.000 0.749 184 L CB -0.958 41.272 42.059 0.286 0.000 0.901 184 L HN 0.260 nan 8.230 nan 0.000 0.433 185 A N -0.962 121.979 122.820 0.202 0.000 1.933 185 A HA -0.207 4.115 4.320 0.003 0.000 0.218 185 A C 1.980 179.577 177.584 0.022 0.000 1.175 185 A CA 1.904 54.063 52.037 0.204 0.000 0.628 185 A CB -0.692 18.425 19.000 0.195 0.000 0.814 185 A HN 0.518 nan 8.150 nan 0.000 0.444 186 D N -1.197 119.212 120.400 0.016 0.000 2.183 186 D HA -0.097 4.545 4.640 0.003 0.000 0.203 186 D C 2.054 178.322 176.300 -0.053 0.000 0.969 186 D CA 1.384 55.373 54.000 -0.018 0.000 0.842 186 D CB -0.234 40.566 40.800 0.000 0.000 0.957 186 D HN 0.688 nan 8.370 nan 0.000 0.484 187 Q N 0.369 120.137 119.800 -0.053 0.000 2.049 187 Q HA -0.097 4.245 4.340 0.003 0.000 0.198 187 Q C 1.417 177.330 176.000 -0.145 0.000 0.971 187 Q CA 1.089 56.850 55.803 -0.070 0.000 0.833 187 Q CB 0.325 29.044 28.738 -0.033 0.000 0.896 187 Q HN 0.054 nan 8.270 nan 0.000 0.434 188 E N -0.981 119.053 120.200 -0.276 0.000 2.474 188 E HA 0.107 4.458 4.350 0.003 0.000 0.194 188 E C 0.439 176.733 176.600 -0.510 0.000 1.041 188 E CA 0.676 56.791 56.400 -0.475 0.000 0.874 188 E CB 0.779 29.949 29.700 -0.884 0.000 0.914 188 E HN 0.513 nan 8.360 nan 0.000 0.498 189 G N 2.000 110.585 108.800 -0.359 0.000 2.298 189 G HA2 -0.274 3.688 3.960 0.003 0.000 0.287 189 G HA3 -0.274 3.688 3.960 0.003 0.000 0.287 189 G C -0.509 174.285 174.900 -0.177 0.000 1.075 189 G CA 0.047 45.017 45.100 -0.217 0.000 0.960 189 G HN 0.104 nan 8.290 nan 0.000 0.502 190 Y N -0.381 119.892 120.300 -0.045 0.000 2.320 190 Y HA 0.509 5.061 4.550 0.003 0.000 0.324 190 Y C 0.995 176.824 175.900 -0.118 0.000 1.190 190 Y CA -1.399 56.648 58.100 -0.088 0.000 1.215 190 Y CB 0.801 39.250 38.460 -0.019 0.000 1.221 190 Y HN 0.365 nan 8.280 nan 0.000 0.486 191 E N 0.704 120.878 120.200 -0.043 0.000 2.414 191 E HA 0.104 4.456 4.350 0.003 0.000 0.263 191 E C -0.845 175.737 176.600 -0.029 0.000 1.000 191 E CA 0.237 56.584 56.400 -0.088 0.000 0.914 191 E CB 0.544 30.176 29.700 -0.114 0.000 0.948 191 E HN 0.612 nan 8.360 nan 0.000 0.444 192 T N 3.975 118.447 114.554 -0.136 0.000 2.829 192 T HA 0.463 4.814 4.350 0.003 0.000 0.280 192 T C -1.113 173.412 174.700 -0.292 0.000 0.999 192 T CA -0.397 61.651 62.100 -0.087 0.000 0.983 192 T CB 0.330 69.186 68.868 -0.020 0.000 0.968 192 T HN 0.262 nan 8.240 nan 0.000 0.446 193 F N 1.423 121.436 119.950 0.105 0.000 2.561 193 F HA 0.678 5.206 4.527 0.003 0.000 0.321 193 F C -0.073 175.787 175.800 0.100 0.000 1.065 193 F CA -0.951 57.114 58.000 0.109 0.000 0.934 193 F CB 1.692 40.759 39.000 0.111 0.000 1.215 193 F HN 0.173 nan 8.300 nan 0.000 0.471 194 V N 3.444 123.543 119.914 0.308 0.000 2.547 194 V HA 0.438 4.560 4.120 0.003 0.000 0.299 194 V C -0.151 176.058 176.094 0.191 0.000 1.040 194 V CA -0.834 61.592 62.300 0.210 0.000 0.913 194 V CB 1.860 33.794 31.823 0.185 0.000 0.992 194 V HN 0.478 nan 8.190 nan 0.000 0.449 195 I N 4.899 125.546 120.570 0.128 0.000 2.330 195 I HA 0.360 4.531 4.170 0.003 0.000 0.289 195 I C -2.471 173.681 176.117 0.057 0.000 1.001 195 I CA -2.053 59.293 61.300 0.077 0.000 1.193 195 I CB 1.898 39.941 38.000 0.072 0.000 1.345 195 I HN 0.385 nan 8.210 nan 0.000 0.461 196 P HA 0.021 nan 4.420 nan 0.000 0.264 196 P C -0.138 177.173 177.300 0.019 0.000 1.193 196 P CA 0.169 63.273 63.100 0.007 0.000 0.763 196 P CB 0.625 32.262 31.700 -0.105 0.000 0.810 197 D N 1.705 122.119 120.400 0.023 0.000 2.190 197 D HA -0.172 4.469 4.640 0.003 0.000 0.200 197 D C 1.001 177.277 176.300 -0.040 0.000 0.992 197 D CA 1.380 55.385 54.000 0.008 0.000 0.854 197 D CB -0.402 40.383 40.800 -0.025 0.000 0.936 197 D HN 0.470 nan 8.370 nan 0.000 0.462 198 N N 0.614 119.264 118.700 -0.084 0.000 2.455 198 N HA 0.063 4.804 4.740 0.003 0.000 0.258 198 N C -0.697 174.835 175.510 0.036 0.000 1.158 198 N CA -0.006 52.950 53.050 -0.156 0.000 0.893 198 N CB -0.158 38.199 38.487 -0.216 0.000 1.173 198 N HN 0.147 nan 8.380 nan 0.000 0.503 199 I N -0.289 120.373 120.570 0.154 0.000 2.548 199 I HA 0.406 4.578 4.170 0.003 0.000 0.287 199 I C 0.086 176.317 176.117 0.189 0.000 1.103 199 I CA -1.159 60.216 61.300 0.126 0.000 1.049 199 I CB 2.130 40.099 38.000 -0.052 0.000 1.232 199 I HN 0.127 nan 8.210 nan 0.000 0.429 200 G N 2.912 111.808 108.800 0.160 0.000 2.451 200 G HA2 0.425 4.387 3.960 0.003 0.000 0.303 200 G HA3 0.425 4.387 3.960 0.003 0.000 0.303 200 G C 1.001 176.000 174.900 0.165 0.000 1.166 200 G CA 0.029 45.188 45.100 0.098 0.000 0.884 200 G HN 0.823 nan 8.290 nan 0.000 0.514 201 G N 1.112 109.955 108.800 0.071 0.000 2.606 201 G HA2 -0.339 3.623 3.960 0.003 0.000 0.221 201 G HA3 -0.339 3.623 3.960 0.003 0.000 0.221 201 G C 1.576 176.489 174.900 0.022 0.000 1.152 201 G CA 1.083 46.213 45.100 0.049 0.000 0.765 201 G HN 0.809 nan 8.290 nan 0.000 0.595 202 R N -0.656 119.803 120.500 -0.068 0.000 2.362 202 R HA 0.103 4.445 4.340 0.003 0.000 0.204 202 R C -0.661 175.240 176.300 -0.665 0.000 1.088 202 R CA 0.154 56.023 56.100 -0.385 0.000 1.121 202 R CB -0.491 29.448 30.300 -0.603 0.000 0.954 202 R HN 0.394 nan 8.270 nan 0.000 0.478 203 Y N 0.248 120.512 120.300 -0.061 0.000 2.326 203 Y HA 0.222 4.774 4.550 0.003 0.000 0.329 203 Y C 0.405 176.346 175.900 0.069 0.000 0.973 203 Y CA -1.185 56.917 58.100 0.003 0.000 1.162 203 Y CB 2.288 40.693 38.460 -0.093 0.000 1.147 203 Y HN 0.120 nan 8.280 nan 0.000 0.456 204 S N -0.407 115.433 115.700 0.233 0.000 2.846 204 S HA 0.113 4.585 4.470 0.003 0.000 0.249 204 S C -0.041 174.658 174.600 0.166 0.000 1.028 204 S CA -0.255 58.044 58.200 0.165 0.000 1.043 204 S CB -0.526 62.767 63.200 0.156 0.000 0.990 204 S HN 0.337 nan 8.310 nan 0.000 0.564 205 V N 1.916 121.967 119.914 0.228 0.000 3.273 205 V HA 0.478 4.599 4.120 0.003 0.000 0.379 205 V C 0.084 176.424 176.094 0.411 0.000 1.256 205 V CA -0.337 62.141 62.300 0.297 0.000 1.455 205 V CB -1.911 30.137 31.823 0.375 0.000 1.247 205 V HN 0.631 nan 8.190 nan 0.000 0.469 206 L N -3.604 117.784 121.223 0.276 0.000 2.363 206 L HA 0.688 5.030 4.340 0.003 0.000 0.239 206 L C 1.288 178.266 176.870 0.179 0.000 1.172 206 L CA -0.389 54.669 54.840 0.365 0.000 1.126 206 L CB 0.012 42.209 42.059 0.231 0.000 1.616 206 L HN -0.170 nan 8.230 nan 0.000 0.457 207 T N 0.133 114.790 114.554 0.172 0.000 2.708 207 T HA -0.021 4.331 4.350 0.003 0.000 0.266 207 T C 1.063 175.767 174.700 0.007 0.000 1.037 207 T CA 1.599 63.717 62.100 0.031 0.000 1.146 207 T CB -0.599 68.318 68.868 0.081 0.000 0.865 207 T HN 0.766 nan 8.240 nan 0.000 0.435 208 A N 3.473 126.324 122.820 0.051 0.000 2.509 208 A HA 0.391 4.713 4.320 0.003 0.000 0.282 208 A C 1.177 178.790 177.584 0.048 0.000 1.159 208 A CA 0.176 52.244 52.037 0.052 0.000 0.863 208 A CB -1.512 17.521 19.000 0.055 0.000 1.029 208 A HN 0.952 nan 8.150 nan 0.000 0.542 209 V N 0.334 120.267 119.914 0.031 0.000 0.732 209 V HA -0.067 4.055 4.120 0.003 0.000 0.098 209 V C 1.989 178.091 176.094 0.012 0.000 0.768 209 V CA 0.922 63.243 62.300 0.035 0.000 3.093 209 V CB -1.639 30.233 31.823 0.083 0.000 0.237 209 V HN 2.928 nan 8.190 nan 0.000 0.066 210 G N -1.662 107.147 108.800 0.016 0.000 2.629 210 G HA2 -0.192 3.770 3.960 0.003 0.000 0.313 210 G HA3 -0.192 3.770 3.960 0.003 0.000 0.313 210 G C 0.416 175.290 174.900 -0.042 0.000 1.217 210 G CA 1.461 46.565 45.100 0.005 0.000 0.994 210 G HN 2.055 nan 8.290 nan 0.000 0.549 211 L N -0.345 120.858 121.223 -0.034 0.000 2.107 211 L HA -0.228 4.114 4.340 0.003 0.000 0.240 211 L C 2.957 179.708 176.870 -0.199 0.000 1.115 211 L CA 3.194 57.967 54.840 -0.111 0.000 0.840 211 L CB -1.609 40.396 42.059 -0.090 0.000 0.935 211 L HN 0.723 nan 8.230 nan 0.000 0.449 212 L N -0.400 120.673 121.223 -0.249 0.000 1.943 212 L HA -0.117 4.225 4.340 0.003 0.000 0.215 212 L C -0.374 176.364 176.870 -0.220 0.000 1.074 212 L CA 2.129 56.782 54.840 -0.312 0.000 0.759 212 L CB -1.863 39.932 42.059 -0.440 0.000 0.888 212 L HN 0.143 nan 8.230 nan 0.000 0.433 213 P HA -0.162 nan 4.420 nan 0.000 0.217 213 P C 1.886 179.111 177.300 -0.125 0.000 1.148 213 P CA 2.073 65.096 63.100 -0.129 0.000 0.828 213 P CB -0.288 31.379 31.700 -0.056 0.000 0.783 214 I N -3.581 116.916 120.570 -0.121 0.000 2.617 214 I HA -0.002 4.169 4.170 0.003 0.000 0.256 214 I C 1.955 177.992 176.117 -0.133 0.000 1.167 214 I CA 1.274 62.497 61.300 -0.128 0.000 1.469 214 I CB -0.700 37.216 38.000 -0.141 0.000 1.098 214 I HN -0.210 nan 8.210 nan 0.000 0.436 215 A N 1.120 123.850 122.820 -0.149 0.000 1.898 215 A HA -0.042 4.280 4.320 0.003 0.000 0.216 215 A C 2.301 179.807 177.584 -0.130 0.000 1.181 215 A CA 1.819 53.768 52.037 -0.147 0.000 0.620 215 A CB -1.138 17.748 19.000 -0.189 0.000 0.819 215 A HN 0.346 nan 8.150 nan 0.000 0.442 216 V N -0.313 119.514 119.914 -0.145 0.000 2.720 216 V HA -0.172 3.950 4.120 0.003 0.000 0.256 216 V C 2.504 178.532 176.094 -0.109 0.000 1.082 216 V CA 1.627 63.848 62.300 -0.131 0.000 1.101 216 V CB -0.906 30.825 31.823 -0.154 0.000 0.693 216 V HN 0.584 nan 8.190 nan 0.000 0.479 217 A N -0.683 122.070 122.820 -0.112 0.000 2.337 217 A HA 0.481 4.803 4.320 0.003 0.000 0.227 217 A C 1.896 179.428 177.584 -0.086 0.000 1.259 217 A CA 0.788 52.764 52.037 -0.101 0.000 0.870 217 A CB -0.356 18.578 19.000 -0.111 0.000 0.927 217 A HN 1.057 nan 8.150 nan 0.000 0.497 218 G N -1.226 107.525 108.800 -0.082 0.000 2.179 218 G HA2 -0.192 3.770 3.960 0.003 0.000 0.260 218 G HA3 -0.192 3.770 3.960 0.003 0.000 0.260 218 G C 0.017 174.879 174.900 -0.063 0.000 0.977 218 G CA 0.222 45.283 45.100 -0.065 0.000 0.641 218 G HN 0.310 nan 8.290 nan 0.000 0.533 219 L N 0.996 122.171 121.223 -0.080 0.000 2.426 219 L HA 0.325 4.666 4.340 0.003 0.000 0.271 219 L C 0.767 177.604 176.870 -0.056 0.000 1.169 219 L CA -0.625 54.169 54.840 -0.077 0.000 0.836 219 L CB 0.684 42.673 42.059 -0.116 0.000 1.112 219 L HN 0.278 nan 8.230 nan 0.000 0.465 220 N N 3.428 122.112 118.700 -0.026 0.000 2.402 220 N HA 0.020 4.761 4.740 0.003 0.000 0.259 220 N C 1.119 176.645 175.510 0.027 0.000 1.167 220 N CA -0.100 52.954 53.050 0.006 0.000 0.949 220 N CB 0.316 38.820 38.487 0.028 0.000 1.212 220 N HN 0.594 nan 8.380 nan 0.000 0.493 221 I N -0.565 120.012 120.570 0.012 0.000 3.001 221 I HA -0.007 4.165 4.170 0.003 0.000 0.268 221 I C 0.745 176.985 176.117 0.204 0.000 1.267 221 I CA 0.702 62.030 61.300 0.047 0.000 1.472 221 I CB 0.114 38.066 38.000 -0.081 0.000 1.089 221 I HN 0.204 nan 8.210 nan 0.000 0.468 222 D N 1.808 122.339 120.400 0.219 0.000 2.137 222 D HA -0.139 4.502 4.640 0.003 0.000 0.202 222 D C 2.193 178.597 176.300 0.174 0.000 0.970 222 D CA 0.963 55.119 54.000 0.260 0.000 0.837 222 D CB 0.016 40.944 40.800 0.212 0.000 0.981 222 D HN 0.407 nan 8.370 nan 0.000 0.475 223 R N 0.440 121.034 120.500 0.156 0.000 2.092 223 R HA -0.041 4.301 4.340 0.003 0.000 0.231 223 R C 2.333 178.762 176.300 0.215 0.000 1.119 223 R CA 0.704 56.920 56.100 0.193 0.000 0.970 223 R CB -0.108 30.285 30.300 0.155 0.000 0.864 223 R HN 0.094 nan 8.270 nan 0.000 0.440 224 M N -0.332 119.360 119.600 0.153 0.000 2.086 224 M HA -0.169 4.312 4.480 0.003 0.000 0.261 224 M C 1.720 178.076 176.300 0.094 0.000 1.067 224 M CA 1.545 56.925 55.300 0.134 0.000 1.116 224 M CB 0.119 32.793 32.600 0.124 0.000 1.348 224 M HN 0.189 nan 8.290 nan 0.000 0.407 225 M N -0.554 119.095 119.600 0.083 0.000 2.374 225 M HA -0.142 4.340 4.480 0.003 0.000 0.264 225 M C 1.639 177.949 176.300 0.017 0.000 1.067 225 M CA 1.364 56.665 55.300 0.001 0.000 1.103 225 M CB -0.997 31.496 32.600 -0.178 0.000 1.402 225 M HN 0.327 nan 8.290 nan 0.000 0.444 226 E N 0.155 120.404 120.200 0.082 0.000 2.047 226 E HA -0.088 4.264 4.350 0.003 0.000 0.191 226 E C 2.075 178.672 176.600 -0.005 0.000 0.987 226 E CA 1.409 57.897 56.400 0.146 0.000 0.799 226 E CB -0.251 29.640 29.700 0.317 0.000 0.752 226 E HN 0.545 nan 8.360 nan 0.000 0.449 227 G N 0.459 109.092 108.800 -0.278 0.000 2.433 227 G HA2 -0.279 3.682 3.960 0.003 0.000 0.216 227 G HA3 -0.279 3.682 3.960 0.003 0.000 0.216 227 G C 1.652 176.359 174.900 -0.321 0.000 1.186 227 G CA 0.889 45.493 45.100 -0.826 0.000 0.779 227 G HN 0.388 nan 8.290 nan 0.000 0.543 228 A N 1.020 123.778 122.820 -0.103 0.000 1.972 228 A HA 0.267 4.589 4.320 0.003 0.000 0.219 228 A C 2.758 180.291 177.584 -0.084 0.000 1.169 228 A CA 2.228 54.266 52.037 0.001 0.000 0.635 228 A CB -0.635 18.431 19.000 0.109 0.000 0.810 228 A HN 0.784 nan 8.150 nan 0.000 0.446 229 A N -1.100 121.692 122.820 -0.046 0.000 1.968 229 A HA -0.020 4.301 4.320 0.003 0.000 0.217 229 A C 2.426 180.066 177.584 0.094 0.000 1.169 229 A CA 1.889 53.923 52.037 -0.004 0.000 0.638 229 A CB -0.791 18.240 19.000 0.051 0.000 0.812 229 A HN 0.507 nan 8.150 nan 0.000 0.446 230 S N -0.330 115.393 115.700 0.038 0.000 2.356 230 S HA -0.043 4.429 4.470 0.003 0.000 0.223 230 S C 2.223 176.819 174.600 -0.006 0.000 1.032 230 S CA 1.561 59.799 58.200 0.064 0.000 1.005 230 S CB -0.450 62.746 63.200 -0.006 0.000 0.867 230 S HN 0.779 nan 8.310 nan 0.000 0.449 231 A N 0.259 123.037 122.820 -0.070 0.000 1.902 231 A HA -0.076 4.246 4.320 0.003 0.000 0.217 231 A C 1.979 179.513 177.584 -0.083 0.000 1.181 231 A CA 1.775 53.764 52.037 -0.080 0.000 0.623 231 A CB -1.327 17.850 19.000 0.296 0.000 0.818 231 A HN 0.771 nan 8.150 nan 0.000 0.443 232 Y N 0.413 120.459 120.300 -0.423 0.000 2.102 232 Y HA -0.384 4.167 4.550 0.003 0.000 0.280 232 Y C 2.332 178.125 175.900 -0.178 0.000 1.178 232 Y CA 2.664 60.470 58.100 -0.490 0.000 1.146 232 Y CB -0.632 37.465 38.460 -0.605 0.000 0.968 232 Y HN 0.557 nan 8.280 nan 0.000 0.504 233 H N -0.541 118.545 119.070 0.028 0.000 2.326 233 H HA -0.097 4.461 4.556 0.003 0.000 0.301 233 H C 2.333 177.584 175.328 -0.128 0.000 1.081 233 H CA 1.880 57.917 56.048 -0.019 0.000 1.334 233 H CB -0.164 29.639 29.762 0.068 0.000 1.385 233 H HN 0.258 nan 8.280 nan 0.000 0.504 234 K N 0.214 120.553 120.400 -0.102 0.000 2.097 234 K HA -0.154 4.168 4.320 0.003 0.000 0.206 234 K C 0.554 177.001 176.600 -0.255 0.000 1.049 234 K CA 1.275 57.405 56.287 -0.262 0.000 0.933 234 K CB 0.085 32.284 32.500 -0.502 0.000 0.717 234 K HN 0.310 nan 8.250 nan 0.000 0.442 235 Y N 0.043 120.370 120.300 0.046 0.000 2.470 235 Y HA 0.133 4.684 4.550 0.003 0.000 0.284 235 Y C 0.193 176.085 175.900 -0.015 0.000 1.188 235 Y CA -0.245 57.849 58.100 -0.009 0.000 1.269 235 Y CB -0.525 38.011 38.460 0.126 0.000 1.094 235 Y HN 0.076 nan 8.280 nan 0.000 0.518 236 N N 1.744 120.459 118.700 0.025 0.000 3.229 236 N HA 0.052 4.794 4.740 0.003 0.000 0.275 236 N C -0.807 174.695 175.510 -0.014 0.000 1.225 236 N CA -0.100 52.940 53.050 -0.017 0.000 1.119 236 N CB -0.314 37.995 38.487 -0.297 0.000 1.392 236 N HN 0.279 nan 8.380 nan 0.000 0.520 237 N N 1.566 120.252 118.700 -0.023 0.000 2.500 237 N HA 0.225 4.967 4.740 0.003 0.000 0.291 237 N C -2.378 172.977 175.510 -0.257 0.000 1.092 237 N CA -1.868 51.102 53.050 -0.134 0.000 0.890 237 N CB 1.726 40.166 38.487 -0.079 0.000 1.466 237 N HN 0.136 nan 8.380 nan 0.000 0.507 238 P HA 0.003 nan 4.420 nan 0.000 0.237 238 P C -0.361 176.898 177.300 -0.067 0.000 1.178 238 P CA 0.613 63.407 63.100 -0.510 0.000 0.766 238 P CB 0.116 31.417 31.700 -0.666 0.000 0.876 239 D N 0.322 120.709 120.400 -0.022 0.000 2.339 239 D HA 0.063 4.705 4.640 0.003 0.000 0.241 239 D C 1.215 177.583 176.300 0.115 0.000 1.183 239 D CA -0.455 53.573 54.000 0.046 0.000 0.859 239 D CB 0.493 41.308 40.800 0.025 0.000 1.067 239 D HN -0.250 nan 8.370 nan 0.000 0.484 240 L N 4.937 126.260 121.223 0.167 0.000 2.043 240 L HA -0.143 4.199 4.340 0.003 0.000 0.212 240 L C 1.651 178.614 176.870 0.155 0.000 1.075 240 L CA 1.777 56.741 54.840 0.206 0.000 0.752 240 L CB -0.448 41.704 42.059 0.155 0.000 0.891 240 L HN 0.654 nan 8.230 nan 0.000 0.432 241 L N -0.796 120.497 121.223 0.117 0.000 2.349 241 L HA -0.155 4.186 4.340 0.003 0.000 0.220 241 L C 1.769 178.718 176.870 0.131 0.000 1.130 241 L CA 1.586 56.498 54.840 0.120 0.000 0.791 241 L CB -0.930 41.182 42.059 0.089 0.000 0.918 241 L HN 0.619 nan 8.230 nan 0.000 0.444 242 T N -6.307 108.313 114.554 0.110 0.000 3.043 242 T HA 0.077 4.429 4.350 0.003 0.000 0.272 242 T C 0.425 175.190 174.700 0.109 0.000 0.990 242 T CA -0.435 61.729 62.100 0.106 0.000 0.897 242 T CB -0.284 68.627 68.868 0.071 0.000 1.111 242 T HN 0.150 nan 8.240 nan 0.000 0.529 243 N N 1.124 119.875 118.700 0.084 0.000 2.457 243 N HA 0.237 4.979 4.740 0.003 0.000 0.250 243 N C 0.853 176.413 175.510 0.083 0.000 0.982 243 N CA -0.431 52.626 53.050 0.012 0.000 0.941 243 N CB 1.148 39.436 38.487 -0.331 0.000 1.120 243 N HN 0.189 nan 8.380 nan 0.000 0.505 244 E N 1.016 121.337 120.200 0.203 0.000 2.208 244 E HA -0.145 4.207 4.350 0.003 0.000 0.193 244 E C 1.263 177.865 176.600 0.003 0.000 0.988 244 E CA 0.474 57.042 56.400 0.280 0.000 0.828 244 E CB 0.125 30.109 29.700 0.474 0.000 0.763 244 E HN 0.531 nan 8.360 nan 0.000 0.478 245 S N -0.100 115.356 115.700 -0.407 0.000 2.383 245 S HA -0.126 4.346 4.470 0.003 0.000 0.227 245 S C 1.732 176.160 174.600 -0.286 0.000 1.026 245 S CA 0.949 58.615 58.200 -0.889 0.000 0.981 245 S CB -0.167 62.273 63.200 -1.266 0.000 0.818 245 S HN 0.402 nan 8.310 nan 0.000 0.472 246 Y N 0.905 121.081 120.300 -0.206 0.000 2.337 246 Y HA -0.018 4.534 4.550 0.003 0.000 0.293 246 Y C 2.798 178.654 175.900 -0.075 0.000 1.123 246 Y CA 0.496 58.540 58.100 -0.094 0.000 1.201 246 Y CB -0.138 38.324 38.460 0.003 0.000 1.011 246 Y HN 0.356 nan 8.280 nan 0.000 0.545 247 Q N -0.315 119.565 119.800 0.134 0.000 2.084 247 Q HA -0.256 4.086 4.340 0.003 0.000 0.202 247 Q C 1.968 177.985 176.000 0.029 0.000 0.978 247 Q CA 1.872 57.762 55.803 0.146 0.000 0.844 247 Q CB -0.430 28.546 28.738 0.397 0.000 0.898 247 Q HN 0.520 nan 8.270 nan 0.000 0.426 248 Y N 1.180 121.176 120.300 -0.507 0.000 2.097 248 Y HA -0.266 4.285 4.550 0.003 0.000 0.282 248 Y C 2.237 178.022 175.900 -0.191 0.000 1.152 248 Y CA 1.380 59.058 58.100 -0.705 0.000 1.136 248 Y CB -0.759 37.134 38.460 -0.945 0.000 0.975 248 Y HN 0.072 nan 8.280 nan 0.000 0.498 249 A N 0.540 123.175 122.820 -0.310 0.000 1.908 249 A HA -0.139 4.183 4.320 0.003 0.000 0.218 249 A C 2.479 179.956 177.584 -0.177 0.000 1.181 249 A CA 2.378 54.252 52.037 -0.271 0.000 0.627 249 A CB -1.541 17.389 19.000 -0.117 0.000 0.818 249 A HN 0.642 nan 8.150 nan 0.000 0.445 250 A N -0.246 122.522 122.820 -0.087 0.000 1.873 250 A HA 0.023 4.345 4.320 0.003 0.000 0.215 250 A C 2.360 179.924 177.584 -0.034 0.000 1.186 250 A CA 2.110 54.127 52.037 -0.033 0.000 0.616 250 A CB -1.243 17.760 19.000 0.004 0.000 0.823 250 A HN 1.235 nan 8.150 nan 0.000 0.442 251 V N 0.306 120.198 119.914 -0.036 0.000 2.626 251 V HA -0.192 3.930 4.120 0.003 0.000 0.252 251 V C 2.245 178.347 176.094 0.014 0.000 1.067 251 V CA 2.043 64.341 62.300 -0.003 0.000 1.081 251 V CB -0.998 30.837 31.823 0.020 0.000 0.686 251 V HN 0.727 nan 8.190 nan 0.000 0.468 252 R N 0.115 120.574 120.500 -0.070 0.000 2.153 252 R HA -0.001 4.341 4.340 0.003 0.000 0.218 252 R C 1.946 178.231 176.300 -0.024 0.000 1.072 252 R CA 1.471 57.523 56.100 -0.080 0.000 0.990 252 R CB -0.858 29.282 30.300 -0.267 0.000 0.889 252 R HN 0.527 nan 8.270 nan 0.000 0.452 253 N N 1.140 119.824 118.700 -0.028 0.000 2.250 253 N HA -0.015 4.727 4.740 0.003 0.000 0.181 253 N C 1.923 177.508 175.510 0.125 0.000 1.017 253 N CA 1.103 54.181 53.050 0.047 0.000 0.866 253 N CB 0.016 38.514 38.487 0.019 0.000 0.985 253 N HN 0.229 nan 8.380 nan 0.000 0.429 254 I N 1.410 122.029 120.570 0.082 0.000 2.179 254 I HA -0.254 3.918 4.170 0.003 0.000 0.242 254 I C 2.144 178.316 176.117 0.092 0.000 1.088 254 I CA 0.971 62.323 61.300 0.087 0.000 1.357 254 I CB -0.138 37.898 38.000 0.059 0.000 1.051 254 I HN 0.079 nan 8.210 nan 0.000 0.409 255 L N -0.760 120.517 121.223 0.091 0.000 2.141 255 L HA -0.240 4.101 4.340 0.003 0.000 0.209 255 L C 2.579 179.513 176.870 0.106 0.000 1.094 255 L CA 1.293 56.185 54.840 0.085 0.000 0.763 255 L CB -0.641 41.464 42.059 0.076 0.000 0.908 255 L HN 0.303 nan 8.230 nan 0.000 0.437 256 Y N 0.811 121.109 120.300 -0.002 0.000 2.293 256 Y HA -0.242 4.309 4.550 0.002 0.000 0.291 256 Y C 2.530 178.432 175.900 0.003 0.000 1.137 256 Y CA 1.216 59.313 58.100 -0.006 0.000 1.202 256 Y CB 0.068 38.517 38.460 -0.018 0.000 0.990 256 Y HN -0.024 nan 8.280 nan 0.000 0.537 257 R N 0.463 120.964 120.500 0.002 0.000 2.236 257 R HA -0.014 4.328 4.340 0.003 0.000 0.208 257 R C 1.443 177.700 176.300 -0.072 0.000 1.036 257 R CA 0.967 57.020 56.100 -0.078 0.000 1.001 257 R CB -0.011 30.306 30.300 0.028 0.000 0.896 257 R HN 0.245 nan 8.270 nan 0.000 0.464 258 K N -0.715 119.666 120.400 -0.032 0.000 2.437 258 K HA 0.190 4.512 4.320 0.003 0.000 0.198 258 K C 0.422 176.994 176.600 -0.047 0.000 1.024 258 K CA 0.546 56.824 56.287 -0.016 0.000 1.148 258 K CB 0.922 33.438 32.500 0.027 0.000 0.860 258 K HN 0.305 nan 8.250 nan 0.000 0.515 259 G N 1.668 110.402 108.800 -0.109 0.000 2.144 259 G HA2 -0.192 3.770 3.960 0.003 0.000 0.218 259 G HA3 -0.192 3.770 3.960 0.003 0.000 0.218 259 G C -0.350 174.508 174.900 -0.070 0.000 0.988 259 G CA -0.418 44.615 45.100 -0.112 0.000 0.659 259 G HN 0.052 nan 8.290 nan 0.000 0.522 260 K N 0.414 120.794 120.400 -0.033 0.000 2.276 260 K HA 0.695 5.017 4.320 0.003 0.000 0.283 260 K C 1.008 177.667 176.600 0.099 0.000 1.044 260 K CA 0.241 56.544 56.287 0.026 0.000 0.944 260 K CB 1.561 34.084 32.500 0.039 0.000 1.012 260 K HN 0.494 nan 8.250 nan 0.000 0.472 261 A N 3.517 126.394 122.820 0.095 0.000 2.229 261 A HA 0.282 4.604 4.320 0.003 0.000 0.211 261 A C 0.499 178.184 177.584 0.170 0.000 1.193 261 A CA 0.214 52.339 52.037 0.148 0.000 0.879 261 A CB 0.294 19.336 19.000 0.070 0.000 0.911 261 A HN 0.632 nan 8.150 nan 0.000 0.492 262 I N -0.214 120.440 120.570 0.140 0.000 2.582 262 I HA 0.320 4.492 4.170 0.003 0.000 0.292 262 I C -0.676 175.524 176.117 0.138 0.000 1.066 262 I CA -0.427 60.978 61.300 0.175 0.000 1.053 262 I CB 2.340 40.426 38.000 0.144 0.000 1.241 262 I HN 0.163 nan 8.210 nan 0.000 0.421 263 E N 6.602 126.894 120.200 0.154 0.000 2.158 263 E HA 0.513 4.865 4.350 0.003 0.000 0.271 263 E C -1.605 175.093 176.600 0.163 0.000 0.911 263 E CA -0.647 55.845 56.400 0.153 0.000 0.767 263 E CB 1.666 31.479 29.700 0.189 0.000 1.120 263 E HN 0.521 nan 8.360 nan 0.000 0.405 264 L N 5.548 126.801 121.223 0.050 0.000 2.287 264 L HA 0.347 4.689 4.340 0.003 0.000 0.287 264 L C -0.556 176.174 176.870 -0.234 0.000 1.022 264 L CA -0.925 53.879 54.840 -0.060 0.000 0.814 264 L CB 1.216 43.227 42.059 -0.079 0.000 1.217 264 L HN 0.507 nan 8.230 nan 0.000 0.420 265 L N 6.024 126.972 121.223 -0.459 0.000 2.265 265 L HA 0.478 4.820 4.340 0.003 0.000 0.288 265 L C -0.275 176.318 176.870 -0.462 0.000 1.058 265 L CA -0.090 54.330 54.840 -0.701 0.000 0.809 265 L CB 1.552 42.792 42.059 -1.365 0.000 1.179 265 L HN 0.374 nan 8.230 nan 0.000 0.429 266 V N 4.459 124.152 119.914 -0.368 0.000 2.715 266 V HA 0.828 4.950 4.120 0.003 0.000 0.310 266 V C -0.784 175.184 176.094 -0.210 0.000 1.054 266 V CA -0.305 61.749 62.300 -0.411 0.000 0.928 266 V CB 1.925 33.387 31.823 -0.601 0.000 1.007 266 V HN 1.032 nan 8.190 nan 0.000 0.437 267 N N 2.746 121.322 118.700 -0.207 0.000 2.571 267 N HA 0.502 5.244 4.740 0.003 0.000 0.273 267 N C -1.049 174.448 175.510 -0.021 0.000 1.340 267 N CA -0.738 52.310 53.050 -0.003 0.000 0.789 267 N CB 1.459 39.937 38.487 -0.015 0.000 1.514 267 N HN 0.631 nan 8.380 nan 0.000 0.499 268 Y N -1.753 118.610 120.300 0.104 0.000 2.675 268 Y HA 0.408 4.960 4.550 0.003 0.000 0.248 268 Y C -0.465 175.497 175.900 0.104 0.000 1.161 268 Y CA -0.276 57.914 58.100 0.150 0.000 1.203 268 Y CB 0.934 39.493 38.460 0.164 0.000 1.262 268 Y HN 0.337 nan 8.280 nan 0.000 0.544 269 E N 1.233 121.534 120.200 0.167 0.000 2.255 269 E HA 0.223 4.575 4.350 0.003 0.000 0.256 269 E C -2.100 174.556 176.600 0.094 0.000 0.887 269 E CA -2.027 54.444 56.400 0.118 0.000 0.782 269 E CB 1.788 31.546 29.700 0.096 0.000 1.214 269 E HN -0.015 nan 8.360 nan 0.000 0.417 270 P HA -0.198 nan 4.420 nan 0.000 0.220 270 P C 1.001 178.364 177.300 0.104 0.000 1.144 270 P CA 1.149 64.296 63.100 0.078 0.000 0.800 270 P CB 0.299 32.029 31.700 0.051 0.000 0.772 271 S N -1.028 114.730 115.700 0.097 0.000 2.515 271 S HA 0.019 4.491 4.470 0.003 0.000 0.231 271 S C 1.798 176.479 174.600 0.135 0.000 0.987 271 S CA 0.315 58.581 58.200 0.110 0.000 0.936 271 S CB -1.159 62.086 63.200 0.075 0.000 0.766 271 S HN 0.149 nan 8.310 nan 0.000 0.528 272 L N 0.544 121.841 121.223 0.123 0.000 2.592 272 L HA 0.229 4.571 4.340 0.003 0.000 0.227 272 L C 2.280 179.204 176.870 0.091 0.000 1.127 272 L CA 0.291 55.198 54.840 0.111 0.000 0.884 272 L CB -0.476 41.630 42.059 0.077 0.000 1.065 272 L HN 0.363 nan 8.230 nan 0.000 0.457 273 H N 0.084 119.160 119.070 0.009 0.000 2.353 273 H HA -0.264 4.294 4.556 0.003 0.000 0.298 273 H C 1.711 176.933 175.328 -0.176 0.000 1.103 273 H CA 2.188 58.177 56.048 -0.099 0.000 1.293 273 H CB -0.070 29.608 29.762 -0.139 0.000 1.372 273 H HN 0.299 nan 8.280 nan 0.000 0.501 274 Y N -1.182 119.113 120.300 -0.008 0.000 2.561 274 Y HA -0.017 4.535 4.550 0.003 0.000 0.291 274 Y C 2.340 178.228 175.900 -0.021 0.000 1.141 274 Y CA 0.488 58.542 58.100 -0.077 0.000 1.303 274 Y CB 0.369 38.794 38.460 -0.059 0.000 1.015 274 Y HN 0.118 nan 8.280 nan 0.000 0.547 275 V N -1.572 118.410 119.914 0.113 0.000 2.453 275 V HA -0.234 3.888 4.120 0.003 0.000 0.247 275 V C 2.142 178.315 176.094 0.132 0.000 1.048 275 V CA 1.917 64.306 62.300 0.148 0.000 1.049 275 V CB -0.580 31.305 31.823 0.103 0.000 0.672 275 V HN 0.299 nan 8.190 nan 0.000 0.457 276 S N -0.282 115.384 115.700 -0.056 0.000 2.359 276 S HA -0.204 4.268 4.470 0.003 0.000 0.224 276 S C 1.996 176.576 174.600 -0.034 0.000 1.035 276 S CA 1.418 59.548 58.200 -0.116 0.000 1.018 276 S CB -0.300 62.730 63.200 -0.283 0.000 0.876 276 S HN 0.586 nan 8.310 nan 0.000 0.448 277 E N 0.211 120.304 120.200 -0.177 0.000 2.085 277 E HA -0.171 4.181 4.350 0.003 0.000 0.194 277 E C 1.638 178.222 176.600 -0.026 0.000 0.994 277 E CA 0.917 57.230 56.400 -0.145 0.000 0.801 277 E CB -0.427 29.144 29.700 -0.215 0.000 0.743 277 E HN 0.738 nan 8.360 nan 0.000 0.453 278 W N 0.818 122.055 121.300 -0.106 0.000 2.333 278 W HA -0.251 4.412 4.660 0.004 0.000 0.316 278 W C 2.318 178.770 176.519 -0.111 0.000 1.215 278 W CA 2.078 59.356 57.345 -0.111 0.000 1.278 278 W CB -0.875 28.542 29.460 -0.072 0.000 1.154 278 W HN 0.213 nan 8.180 nan 0.000 0.486 279 W N 1.975 123.130 121.300 -0.242 0.000 2.318 279 W HA -0.267 4.395 4.660 0.004 0.000 0.313 279 W C 2.293 178.587 176.519 -0.376 0.000 1.221 279 W CA 3.039 60.116 57.345 -0.446 0.000 1.266 279 W CB -0.545 28.694 29.460 -0.369 0.000 1.150 279 W HN -0.187 nan 8.180 nan 0.000 0.496 280 K N -0.217 120.057 120.400 -0.210 0.000 2.063 280 K HA -0.315 4.007 4.320 0.003 0.000 0.208 280 K C 2.174 178.453 176.600 -0.535 0.000 1.048 280 K CA 2.028 58.047 56.287 -0.446 0.000 0.928 280 K CB -0.611 31.745 32.500 -0.240 0.000 0.713 280 K HN 0.385 nan 8.250 nan 0.000 0.442 281 Q N 0.988 120.495 119.800 -0.488 0.000 2.084 281 Q HA -0.181 4.161 4.340 0.003 0.000 0.202 281 Q C 2.208 177.813 176.000 -0.658 0.000 0.978 281 Q CA 1.084 56.590 55.803 -0.497 0.000 0.844 281 Q CB -0.045 28.435 28.738 -0.430 0.000 0.898 281 Q HN 0.201 nan 8.270 nan 0.000 0.426 282 L N -0.030 120.643 121.223 -0.916 0.000 1.989 282 L HA -0.163 4.179 4.340 0.003 0.000 0.211 282 L C 1.835 178.064 176.870 -1.069 0.000 1.071 282 L CA 1.901 56.063 54.840 -1.130 0.000 0.749 282 L CB -0.557 40.622 42.059 -1.467 0.000 0.890 282 L HN 0.254 nan 8.230 nan 0.000 0.431 283 F N -0.722 118.660 119.950 -0.947 0.000 2.179 283 F HA 0.105 4.633 4.527 0.003 0.000 0.292 283 F C 2.442 177.844 175.800 -0.663 0.000 1.089 283 F CA 1.170 58.669 58.000 -0.835 0.000 1.295 283 F CB -1.281 37.057 39.000 -1.104 0.000 1.041 283 F HN 0.137 nan 8.300 nan 0.000 0.487 284 G N -0.716 107.782 108.800 -0.502 0.000 2.418 284 G HA2 -0.268 3.694 3.960 0.003 0.000 0.217 284 G HA3 -0.268 3.694 3.960 0.003 0.000 0.217 284 G C 1.519 176.207 174.900 -0.353 0.000 1.158 284 G CA 0.950 45.796 45.100 -0.423 0.000 0.771 284 G HN 0.383 nan 8.290 nan 0.000 0.545 285 E N -0.101 119.872 120.200 -0.380 0.000 2.230 285 E HA 0.011 4.363 4.350 0.003 0.000 0.192 285 E C 2.523 178.930 176.600 -0.322 0.000 0.987 285 E CA 0.597 56.810 56.400 -0.312 0.000 0.841 285 E CB 0.153 29.670 29.700 -0.304 0.000 0.783 285 E HN 0.385 nan 8.360 nan 0.000 0.481 286 S N 0.416 115.868 115.700 -0.412 0.000 2.406 286 S HA -0.032 4.440 4.470 0.003 0.000 0.224 286 S C 1.367 175.731 174.600 -0.394 0.000 1.030 286 S CA 0.743 58.681 58.200 -0.435 0.000 0.958 286 S CB 0.061 62.918 63.200 -0.570 0.000 0.811 286 S HN 0.277 nan 8.310 nan 0.000 0.489 287 E N 0.326 120.311 120.200 -0.358 0.000 2.473 287 E HA 0.137 4.489 4.350 0.003 0.000 0.204 287 E C 0.981 177.439 176.600 -0.237 0.000 0.994 287 E CA -0.100 56.119 56.400 -0.301 0.000 0.945 287 E CB 0.263 29.782 29.700 -0.300 0.000 0.990 287 E HN 0.351 nan 8.360 nan 0.000 0.493 288 G N 2.514 111.183 108.800 -0.217 0.000 3.284 288 G HA2 0.005 3.966 3.960 0.003 0.000 0.251 288 G HA3 0.005 3.966 3.960 0.003 0.000 0.251 288 G C 0.032 174.859 174.900 -0.120 0.000 0.913 288 G CA -0.059 44.950 45.100 -0.152 0.000 1.947 288 G HN -0.115 nan 8.290 nan 0.000 0.635 289 K N 0.345 120.674 120.400 -0.120 0.000 2.350 289 K HA 0.310 4.632 4.320 0.003 0.000 0.241 289 K C -0.163 176.399 176.600 -0.064 0.000 0.994 289 K CA -0.953 55.278 56.287 -0.092 0.000 0.839 289 K CB 1.492 33.925 32.500 -0.111 0.000 1.244 289 K HN 0.083 nan 8.250 nan 0.000 0.443 290 D N 1.542 121.915 120.400 -0.045 0.000 2.733 290 D HA -0.194 4.447 4.640 0.003 0.000 0.232 290 D C -0.507 175.785 176.300 -0.014 0.000 1.161 290 D CA 1.077 55.060 54.000 -0.028 0.000 0.653 290 D CB -0.735 40.047 40.800 -0.030 0.000 1.052 290 D HN 0.649 nan 8.370 nan 0.000 0.424 291 Q N -2.951 116.842 119.800 -0.012 0.000 2.494 291 Q HA -0.235 4.107 4.340 0.003 0.000 0.266 291 Q C -0.179 175.837 176.000 0.027 0.000 1.053 291 Q CA 1.624 57.430 55.803 0.005 0.000 1.029 291 Q CB -1.358 27.384 28.738 0.006 0.000 1.423 291 Q HN 0.593 nan 8.270 nan 0.000 0.516 292 K N -0.821 119.587 120.400 0.013 0.000 2.346 292 K HA 0.855 5.177 4.320 0.003 0.000 0.238 292 K C 0.147 176.723 176.600 -0.039 0.000 1.039 292 K CA -0.681 55.633 56.287 0.045 0.000 0.861 292 K CB 1.925 34.434 32.500 0.016 0.000 1.278 292 K HN 0.271 nan 8.250 nan 0.000 0.460 293 G N 0.524 109.231 108.800 -0.154 0.000 2.770 293 G HA2 -0.069 3.893 3.960 0.003 0.000 0.686 293 G HA3 -0.069 3.893 3.960 0.003 0.000 0.686 293 G C -1.515 173.238 174.900 -0.246 0.000 1.180 293 G CA -1.139 43.742 45.100 -0.365 0.000 0.767 293 G HN 0.209 nan 8.290 nan 0.000 0.646 294 L N 1.306 122.309 121.223 -0.367 0.000 2.456 294 L HA 0.565 4.907 4.340 0.003 0.000 0.272 294 L C 0.720 177.577 176.870 -0.022 0.000 1.189 294 L CA -0.457 54.325 54.840 -0.098 0.000 0.846 294 L CB 0.682 42.658 42.059 -0.138 0.000 1.111 294 L HN 0.563 nan 8.230 nan 0.000 0.475 295 F N 6.706 126.617 119.950 -0.064 0.000 2.404 295 F HA 0.425 4.953 4.527 0.002 0.000 0.358 295 F C -1.892 173.867 175.800 -0.068 0.000 1.120 295 F CA -2.066 55.888 58.000 -0.078 0.000 1.144 295 F CB 0.848 39.819 39.000 -0.048 0.000 1.133 295 F HN 0.353 nan 8.300 nan 0.000 0.495 296 P HA 0.332 nan 4.420 nan 0.000 0.287 296 P C -1.437 175.625 177.300 -0.397 0.000 1.294 296 P CA -0.064 62.794 63.100 -0.404 0.000 0.776 296 P CB 1.470 32.744 31.700 -0.711 0.000 0.889 297 A N 3.364 126.195 122.820 0.018 0.000 2.430 297 A HA 0.821 5.143 4.320 0.003 0.000 0.300 297 A C -0.407 177.206 177.584 0.048 0.000 1.124 297 A CA -0.512 51.549 52.037 0.039 0.000 0.766 297 A CB 1.473 20.574 19.000 0.169 0.000 1.328 297 A HN 0.590 nan 8.150 nan 0.000 0.424 298 S N -0.852 114.829 115.700 -0.032 0.000 2.564 298 S HA 0.797 5.268 4.470 0.003 0.000 0.274 298 S C -1.351 173.169 174.600 -0.133 0.000 1.124 298 S CA -0.679 57.444 58.200 -0.129 0.000 0.869 298 S CB 1.466 64.572 63.200 -0.156 0.000 1.105 298 S HN 1.722 nan 8.310 nan 0.000 0.472 299 V N 1.184 120.962 119.914 -0.226 0.000 2.888 299 V HA 0.511 4.632 4.120 0.003 0.000 0.309 299 V C -1.817 174.114 176.094 -0.271 0.000 1.114 299 V CA -0.636 61.532 62.300 -0.220 0.000 0.940 299 V CB 2.228 33.852 31.823 -0.332 0.000 1.021 299 V HN 1.063 nan 8.190 nan 0.000 0.426 300 D N 4.995 125.363 120.400 -0.053 0.000 2.280 300 D HA 0.401 5.043 4.640 0.003 0.000 0.236 300 D C -0.589 175.832 176.300 0.201 0.000 1.082 300 D CA 0.244 54.252 54.000 0.012 0.000 0.834 300 D CB 1.362 42.211 40.800 0.082 0.000 1.100 300 D HN 0.354 nan 8.370 nan 0.000 0.486 301 F N 1.196 120.972 119.950 -0.290 0.000 2.394 301 F HA 0.207 4.735 4.527 0.003 0.000 0.340 301 F C 1.729 177.362 175.800 -0.278 0.000 1.105 301 F CA -0.195 57.541 58.000 -0.440 0.000 1.124 301 F CB 1.642 40.061 39.000 -0.970 0.000 1.145 301 F HN 0.533 nan 8.300 nan 0.000 0.505 302 T N -2.516 111.972 114.554 -0.109 0.000 8.581 302 T HA -0.272 4.079 4.350 0.003 0.000 0.314 302 T C 1.144 175.882 174.700 0.063 0.000 2.045 302 T CA 0.547 62.605 62.100 -0.069 0.000 3.453 302 T CB -1.711 67.211 68.868 0.090 0.000 1.498 302 T HN 0.519 nan 8.240 nan 0.000 0.483 303 T N 2.444 117.051 114.554 0.088 0.000 2.580 303 T HA -0.055 4.297 4.350 0.003 0.000 0.265 303 T C 1.241 176.039 174.700 0.164 0.000 1.063 303 T CA 1.944 64.105 62.100 0.102 0.000 1.170 303 T CB -0.749 68.167 68.868 0.080 0.000 0.863 303 T HN 0.668 nan 8.240 nan 0.000 0.418 304 D N 0.851 121.385 120.400 0.224 0.000 2.363 304 D HA 0.115 4.757 4.640 0.003 0.000 0.226 304 D C 1.714 178.123 176.300 0.182 0.000 1.020 304 D CA 0.130 54.294 54.000 0.272 0.000 0.892 304 D CB -0.290 40.727 40.800 0.362 0.000 0.900 304 D HN 0.323 nan 8.370 nan 0.000 0.531 305 L N 0.039 121.151 121.223 -0.185 0.000 2.395 305 L HA -0.062 4.280 4.340 0.003 0.000 0.218 305 L C 1.591 178.291 176.870 -0.282 0.000 1.130 305 L CA 0.779 55.359 54.840 -0.433 0.000 0.826 305 L CB -0.085 41.560 42.059 -0.691 0.000 0.941 305 L HN 0.178 nan 8.230 nan 0.000 0.451 306 H N -1.748 117.288 119.070 -0.058 0.000 2.524 306 H HA 0.139 4.697 4.556 0.003 0.000 0.280 306 H C 1.404 176.744 175.328 0.019 0.000 1.018 306 H CA 0.817 56.856 56.048 -0.015 0.000 1.165 306 H CB 0.612 30.363 29.762 -0.017 0.000 1.411 306 H HN 0.413 nan 8.280 nan 0.000 0.569 307 S N -1.086 114.677 115.700 0.106 0.000 3.330 307 S HA 0.041 4.513 4.470 0.003 0.000 0.259 307 S C 1.411 176.072 174.600 0.102 0.000 1.095 307 S CA -0.373 57.886 58.200 0.099 0.000 0.841 307 S CB 0.360 63.619 63.200 0.098 0.000 0.890 307 S HN -0.019 nan 8.310 nan 0.000 0.446 308 M N 2.064 121.745 119.600 0.135 0.000 2.414 308 M HA 0.390 4.872 4.480 0.003 0.000 0.251 308 M C 2.033 178.450 176.300 0.195 0.000 1.116 308 M CA 0.874 56.270 55.300 0.161 0.000 1.056 308 M CB -1.017 31.682 32.600 0.165 0.000 1.388 308 M HN 0.559 nan 8.290 nan 0.000 0.487 309 G N 0.557 109.444 108.800 0.146 0.000 2.450 309 G HA2 -0.274 3.688 3.960 0.003 0.000 0.220 309 G HA3 -0.274 3.688 3.960 0.003 0.000 0.220 309 G C 1.434 176.401 174.900 0.112 0.000 1.130 309 G CA 1.051 46.228 45.100 0.129 0.000 0.760 309 G HN 0.423 nan 8.290 nan 0.000 0.557 310 Q N -0.346 119.502 119.800 0.081 0.000 2.046 310 Q HA -0.117 4.225 4.340 0.003 0.000 0.200 310 Q C 2.152 178.192 176.000 0.068 0.000 0.975 310 Q CA 1.422 57.260 55.803 0.058 0.000 0.836 310 Q CB -0.695 28.071 28.738 0.047 0.000 0.896 310 Q HN 0.513 nan 8.270 nan 0.000 0.428 311 Y N -0.253 120.051 120.300 0.007 0.000 2.163 311 Y HA -0.129 4.423 4.550 0.003 0.000 0.288 311 Y C 2.031 177.909 175.900 -0.036 0.000 1.136 311 Y CA 1.661 59.756 58.100 -0.009 0.000 1.147 311 Y CB -0.318 38.141 38.460 -0.002 0.000 0.987 311 Y HN 0.003 nan 8.280 nan 0.000 0.509 312 V N 0.407 120.450 119.914 0.216 0.000 2.568 312 V HA -0.309 3.813 4.120 0.003 0.000 0.253 312 V C 2.146 178.144 176.094 -0.159 0.000 1.072 312 V CA 2.196 64.495 62.300 -0.002 0.000 1.084 312 V CB -0.694 31.037 31.823 -0.155 0.000 0.676 312 V HN 0.396 nan 8.190 nan 0.000 0.469 313 Q N 0.349 120.108 119.800 -0.069 0.000 2.165 313 Q HA -0.021 4.321 4.340 0.003 0.000 0.197 313 Q C 1.522 177.487 176.000 -0.058 0.000 0.952 313 Q CA 1.408 57.196 55.803 -0.025 0.000 0.848 313 Q CB 0.272 29.047 28.738 0.061 0.000 0.931 313 Q HN 0.731 nan 8.270 nan 0.000 0.470 314 E N -0.999 119.134 120.200 -0.112 0.000 2.921 314 E HA 0.288 4.640 4.350 0.003 0.000 0.203 314 E C -0.136 176.294 176.600 -0.283 0.000 0.975 314 E CA 0.009 56.321 56.400 -0.146 0.000 1.225 314 E CB 1.157 30.801 29.700 -0.094 0.000 1.048 314 E HN 0.291 nan 8.360 nan 0.000 0.477 315 G N 0.741 109.236 108.800 -0.508 0.000 2.543 315 G HA2 0.240 4.202 3.960 0.003 0.000 0.267 315 G HA3 0.240 4.202 3.960 0.003 0.000 0.267 315 G C 0.171 174.750 174.900 -0.535 0.000 1.406 315 G CA -0.640 43.870 45.100 -0.984 0.000 1.048 315 G HN -0.058 nan 8.290 nan 0.000 0.548 316 R N -0.201 120.041 120.500 -0.431 0.000 2.640 316 R HA 0.065 4.406 4.340 0.003 0.000 0.270 316 R C -0.044 176.218 176.300 -0.063 0.000 1.024 316 R CA -0.079 55.952 56.100 -0.115 0.000 1.085 316 R CB 0.304 30.624 30.300 0.034 0.000 0.963 316 R HN 0.278 nan 8.270 nan 0.000 0.426 317 R N 2.551 123.022 120.500 -0.048 0.000 4.390 317 R HA 0.074 4.416 4.340 0.003 0.000 0.229 317 R C 0.388 176.673 176.300 -0.026 0.000 1.674 317 R CA -0.075 55.999 56.100 -0.043 0.000 1.526 317 R CB -1.108 29.165 30.300 -0.045 0.000 1.418 317 R HN 0.705 nan 8.270 nan 0.000 0.790 318 N N -0.555 118.151 118.700 0.009 0.000 2.282 318 N HA 0.141 4.883 4.740 0.003 0.000 0.240 318 N C -0.337 175.189 175.510 0.027 0.000 1.182 318 N CA -0.297 52.761 53.050 0.013 0.000 0.874 318 N CB 0.593 39.096 38.487 0.026 0.000 1.126 318 N HN 0.045 nan 8.380 nan 0.000 0.516 319 L N 0.872 122.102 121.223 0.012 0.000 2.334 319 L HA 0.647 4.989 4.340 0.003 0.000 0.270 319 L C -0.286 176.568 176.870 -0.026 0.000 1.018 319 L CA -1.102 53.748 54.840 0.016 0.000 0.811 319 L CB 1.747 43.823 42.059 0.030 0.000 1.271 319 L HN 0.052 nan 8.230 nan 0.000 0.443 320 I N 0.574 121.149 120.570 0.009 0.000 2.686 320 I HA 0.365 4.537 4.170 0.003 0.000 0.295 320 I C -0.876 175.263 176.117 0.037 0.000 1.114 320 I CA -0.517 60.793 61.300 0.017 0.000 1.038 320 I CB 2.651 40.688 38.000 0.061 0.000 1.238 320 I HN 0.600 nan 8.210 nan 0.000 0.420 321 E N 3.012 123.243 120.200 0.052 0.000 2.210 321 E HA 0.492 4.844 4.350 0.003 0.000 0.266 321 E C -1.372 175.282 176.600 0.090 0.000 0.883 321 E CA -0.580 55.849 56.400 0.049 0.000 0.761 321 E CB 2.524 32.274 29.700 0.083 0.000 1.156 321 E HN 0.436 nan 8.360 nan 0.000 0.412 322 T N 2.182 116.756 114.554 0.033 0.000 2.864 322 T HA 0.273 4.625 4.350 0.003 0.000 0.310 322 T C -0.456 174.237 174.700 -0.012 0.000 1.040 322 T CA -0.530 61.613 62.100 0.072 0.000 0.977 322 T CB 0.778 69.696 68.868 0.083 0.000 0.976 322 T HN 0.103 nan 8.240 nan 0.000 0.459 323 V N 4.825 124.796 119.914 0.095 0.000 2.465 323 V HA 0.370 4.492 4.120 0.003 0.000 0.279 323 V C 0.260 176.412 176.094 0.096 0.000 1.045 323 V CA -0.832 61.544 62.300 0.127 0.000 0.938 323 V CB 1.406 33.419 31.823 0.317 0.000 0.986 323 V HN 0.748 nan 8.190 nan 0.000 0.467 324 L N 5.084 126.339 121.223 0.054 0.000 2.259 324 L HA 0.428 4.770 4.340 0.003 0.000 0.288 324 L C -0.535 176.378 176.870 0.073 0.000 1.051 324 L CA -0.338 54.526 54.840 0.040 0.000 0.824 324 L CB 0.389 42.450 42.059 0.004 0.000 1.206 324 L HN 0.751 nan 8.230 nan 0.000 0.429 325 H N 3.151 122.147 119.070 -0.123 0.000 2.539 325 H HA 0.434 4.992 4.556 0.003 0.000 0.332 325 H C -1.167 174.044 175.328 -0.195 0.000 1.031 325 H CA -0.504 55.385 56.048 -0.264 0.000 1.206 325 H CB 1.511 30.940 29.762 -0.556 0.000 1.446 325 H HN 0.196 nan 8.280 nan 0.000 0.496 326 V N 7.405 126.983 119.914 -0.560 0.000 2.350 326 V HA 0.134 4.256 4.120 0.003 0.000 0.276 326 V C 1.308 177.012 176.094 -0.650 0.000 1.028 326 V CA -0.751 61.284 62.300 -0.443 0.000 0.860 326 V CB 1.280 32.989 31.823 -0.190 0.000 0.990 326 V HN 0.860 nan 8.190 nan 0.000 0.453 327 K N 2.301 122.396 120.400 -0.508 0.000 2.032 327 K HA -0.113 4.209 4.320 0.003 0.000 0.209 327 K C 0.791 177.279 176.600 -0.188 0.000 1.048 327 K CA 1.288 57.368 56.287 -0.345 0.000 0.927 327 K CB 0.105 32.501 32.500 -0.175 0.000 0.712 327 K HN 0.385 nan 8.250 nan 0.000 0.441 328 K N 1.358 121.677 120.400 -0.135 0.000 2.244 328 K HA 0.209 4.531 4.320 0.003 0.000 0.260 328 K C -2.612 173.951 176.600 -0.062 0.000 0.951 328 K CA -2.463 53.779 56.287 -0.075 0.000 0.826 328 K CB 1.619 34.090 32.500 -0.050 0.000 1.108 328 K HN -0.153 nan 8.250 nan 0.000 0.433 329 P HA 0.164 nan 4.420 nan 0.000 0.278 329 P C -0.316 176.976 177.300 -0.013 0.000 1.266 329 P CA -0.328 62.759 63.100 -0.022 0.000 0.807 329 P CB 1.177 32.872 31.700 -0.008 0.000 1.094 330 Q N 0.067 119.864 119.800 -0.005 0.000 2.062 330 Q HA 0.154 4.496 4.340 0.003 0.000 0.196 330 Q C 0.678 176.677 176.000 -0.003 0.000 0.967 330 Q CA 1.329 57.130 55.803 -0.004 0.000 0.832 330 Q CB -0.111 28.626 28.738 -0.001 0.000 0.899 330 Q HN 0.527 nan 8.270 nan 0.000 0.442 331 I N 1.586 122.156 120.570 0.000 0.000 2.406 331 I HA 0.214 4.386 4.170 0.003 0.000 0.290 331 I C -0.098 176.020 176.117 0.002 0.000 0.999 331 I CA -0.661 60.639 61.300 0.000 0.000 1.124 331 I CB 1.860 39.861 38.000 0.002 0.000 1.289 331 I HN -0.192 nan 8.210 nan 0.000 0.441 332 E N 5.593 125.792 120.200 -0.000 0.000 2.216 332 E HA 0.527 4.879 4.350 0.003 0.000 0.279 332 E C -1.205 175.395 176.600 -0.000 0.000 0.997 332 E CA -0.773 55.627 56.400 0.000 0.000 0.817 332 E CB 2.797 32.496 29.700 -0.002 0.000 1.096 332 E HN 0.303 nan 8.360 nan 0.000 0.393 333 L N 2.233 123.456 121.223 0.000 0.000 2.491 333 L HA 0.279 4.621 4.340 0.003 0.000 0.267 333 L C -0.724 176.142 176.870 -0.006 0.000 0.971 333 L CA -0.188 54.651 54.840 -0.002 0.000 0.857 333 L CB 1.908 43.967 42.059 -0.001 0.000 1.226 333 L HN 0.279 nan 8.230 nan 0.000 0.408 334 T N 5.481 120.030 114.554 -0.008 0.000 2.910 334 T HA 0.501 4.853 4.350 0.003 0.000 0.293 334 T C 0.392 175.080 174.700 -0.020 0.000 1.015 334 T CA -0.021 62.072 62.100 -0.013 0.000 1.094 334 T CB 0.705 69.566 68.868 -0.011 0.000 0.968 334 T HN 0.439 nan 8.240 nan 0.000 0.521 335 I N 4.147 124.700 120.570 -0.029 0.000 2.337 335 I HA 0.139 4.311 4.170 0.003 0.000 0.291 335 I C 0.868 176.961 176.117 -0.039 0.000 1.046 335 I CA -0.770 60.505 61.300 -0.042 0.000 1.324 335 I CB 0.584 38.542 38.000 -0.069 0.000 1.409 335 I HN 0.568 nan 8.210 nan 0.000 0.494 336 Q N 5.673 125.454 119.800 -0.032 0.000 2.312 336 Q HA 0.271 4.613 4.340 0.003 0.000 0.236 336 Q C -0.338 175.645 176.000 -0.028 0.000 0.965 336 Q CA -0.637 55.151 55.803 -0.025 0.000 0.894 336 Q CB 0.881 29.608 28.738 -0.018 0.000 1.225 336 Q HN 0.473 nan 8.270 nan 0.000 0.478 337 E N 0.392 120.580 120.200 -0.020 0.000 2.404 337 E HA 0.126 4.478 4.350 0.003 0.000 0.261 337 E C -1.242 175.349 176.600 -0.014 0.000 1.074 337 E CA 0.235 56.625 56.400 -0.016 0.000 0.917 337 E CB 0.488 30.184 29.700 -0.007 0.000 0.965 337 E HN 0.620 nan 8.360 nan 0.000 0.433 338 D N 3.619 124.013 120.400 -0.011 0.000 2.323 338 D HA 0.217 4.859 4.640 0.003 0.000 0.242 338 D C -2.171 174.130 176.300 0.000 0.000 1.347 338 D CA -1.636 52.360 54.000 -0.008 0.000 0.988 338 D CB 1.312 42.104 40.800 -0.013 0.000 1.314 338 D HN 0.204 nan 8.370 nan 0.000 0.564 339 P HA -0.120 nan 4.420 nan 0.000 0.222 339 P C 0.377 177.682 177.300 0.008 0.000 1.147 339 P CA 0.636 63.740 63.100 0.006 0.000 0.790 339 P CB 0.542 32.245 31.700 0.004 0.000 0.780 340 E N 0.657 120.860 120.200 0.005 0.000 2.280 340 E HA 0.091 4.443 4.350 0.003 0.000 0.279 340 E C 0.275 176.879 176.600 0.007 0.000 1.325 340 E CA -0.306 56.098 56.400 0.006 0.000 1.486 340 E CB -1.810 27.892 29.700 0.003 0.000 1.466 340 E HN -0.109 nan 8.360 nan 0.000 0.473 341 N N 1.662 120.370 118.700 0.013 0.000 2.926 341 N HA 0.010 4.752 4.740 0.003 0.000 0.284 341 N C 0.584 176.109 175.510 0.024 0.000 1.303 341 N CA 0.210 53.272 53.050 0.019 0.000 1.062 341 N CB -0.277 38.228 38.487 0.030 0.000 1.389 341 N HN 0.478 nan 8.380 nan 0.000 0.538 342 I N -0.506 120.074 120.570 0.017 0.000 2.493 342 I HA -0.247 3.925 4.170 0.003 0.000 0.254 342 I C 1.122 177.253 176.117 0.024 0.000 1.160 342 I CA 0.949 62.261 61.300 0.019 0.000 1.445 342 I CB -0.170 37.838 38.000 0.013 0.000 1.086 342 I HN 0.286 nan 8.210 nan 0.000 0.433 343 D N 0.758 121.171 120.400 0.021 0.000 2.347 343 D HA -0.016 4.626 4.640 0.003 0.000 0.215 343 D C 1.627 177.959 176.300 0.054 0.000 0.976 343 D CA 0.803 54.819 54.000 0.026 0.000 0.884 343 D CB -0.473 40.331 40.800 0.007 0.000 0.915 343 D HN 0.311 nan 8.370 nan 0.000 0.526 344 G N 0.156 108.997 108.800 0.068 0.000 2.198 344 G HA2 -0.269 3.693 3.960 0.003 0.000 0.260 344 G HA3 -0.269 3.693 3.960 0.003 0.000 0.260 344 G C 0.351 175.377 174.900 0.210 0.000 1.025 344 G CA 0.388 45.567 45.100 0.131 0.000 0.769 344 G HN 0.357 nan 8.290 nan 0.000 0.507 345 L N 0.067 121.320 121.223 0.049 0.000 2.872 345 L HA 0.373 4.715 4.340 0.003 0.000 0.245 345 L C 1.734 178.445 176.870 -0.264 0.000 1.211 345 L CA 0.038 54.767 54.840 -0.184 0.000 1.013 345 L CB 0.301 42.253 42.059 -0.179 0.000 1.326 345 L HN 0.140 nan 8.230 nan 0.000 0.525 346 N N -0.103 118.577 118.700 -0.032 0.000 2.331 346 N HA -0.172 4.570 4.740 0.003 0.000 0.180 346 N C 1.772 177.280 175.510 -0.004 0.000 1.019 346 N CA 1.022 54.063 53.050 -0.015 0.000 0.881 346 N CB -0.119 38.399 38.487 0.052 0.000 0.972 346 N HN 0.517 nan 8.380 nan 0.000 0.435 347 F N -0.237 119.715 119.950 0.003 0.000 2.269 347 F HA 0.012 4.541 4.527 0.003 0.000 0.301 347 F C 1.714 177.516 175.800 0.004 0.000 1.082 347 F CA 0.653 58.655 58.000 0.003 0.000 1.360 347 F CB -0.793 38.208 39.000 0.002 0.000 1.041 347 F HN -0.091 nan 8.300 nan 0.000 0.512 348 L N 0.934 121.802 121.223 -0.591 0.000 2.217 348 L HA 0.120 4.462 4.340 0.003 0.000 0.211 348 L C 1.838 178.606 176.870 -0.169 0.000 1.107 348 L CA 0.208 54.814 54.840 -0.390 0.000 0.783 348 L CB -1.052 40.691 42.059 -0.527 0.000 0.919 348 L HN 0.240 nan 8.230 nan 0.000 0.442 349 A N 0.574 123.311 122.820 -0.139 0.000 2.580 349 A HA 0.287 4.608 4.320 0.003 0.000 0.244 349 A C 1.375 178.939 177.584 -0.034 0.000 1.045 349 A CA 0.964 52.960 52.037 -0.069 0.000 0.761 349 A CB -0.480 18.494 19.000 -0.043 0.000 0.962 349 A HN 0.632 nan 8.150 nan 0.000 0.512 350 G N 2.003 110.786 108.800 -0.028 0.000 2.238 350 G HA2 -0.185 3.777 3.960 0.003 0.000 0.217 350 G HA3 -0.185 3.777 3.960 0.003 0.000 0.217 350 G C 0.258 175.152 174.900 -0.010 0.000 0.996 350 G CA 0.380 45.473 45.100 -0.012 0.000 0.632 350 G HN 0.820 nan 8.290 nan 0.000 0.503 351 K N 1.760 122.148 120.400 -0.021 0.000 2.130 351 K HA 0.557 4.879 4.320 0.003 0.000 0.268 351 K C 0.721 177.311 176.600 -0.016 0.000 0.983 351 K CA 0.135 56.414 56.287 -0.014 0.000 0.893 351 K CB 1.395 33.886 32.500 -0.015 0.000 1.066 351 K HN 0.319 nan 8.250 nan 0.000 0.450 352 T N -0.480 114.071 114.554 -0.005 0.000 2.882 352 T HA 0.131 4.483 4.350 0.003 0.000 0.287 352 T C 1.291 175.991 174.700 0.001 0.000 1.014 352 T CA -0.658 61.440 62.100 -0.003 0.000 1.049 352 T CB 0.554 69.423 68.868 0.002 0.000 1.001 352 T HN 0.339 nan 8.240 nan 0.000 0.525 353 L N 1.237 122.461 121.223 0.003 0.000 2.265 353 L HA 0.041 4.382 4.340 0.003 0.000 0.215 353 L C 2.361 179.248 176.870 0.029 0.000 1.117 353 L CA 1.693 56.540 54.840 0.012 0.000 0.782 353 L CB -0.854 41.213 42.059 0.015 0.000 0.914 353 L HN 0.925 nan 8.230 nan 0.000 0.441 354 D N -0.693 119.723 120.400 0.026 0.000 2.224 354 D HA -0.159 4.483 4.640 0.003 0.000 0.205 354 D C 1.987 178.310 176.300 0.039 0.000 0.965 354 D CA 0.773 54.793 54.000 0.034 0.000 0.852 354 D CB 0.206 41.018 40.800 0.020 0.000 0.947 354 D HN 0.370 nan 8.370 nan 0.000 0.494 355 E N -0.557 119.661 120.200 0.031 0.000 2.107 355 E HA -0.091 4.260 4.350 0.003 0.000 0.191 355 E C 2.171 178.797 176.600 0.043 0.000 0.982 355 E CA 0.548 56.969 56.400 0.036 0.000 0.809 355 E CB 0.283 29.999 29.700 0.027 0.000 0.756 355 E HN 0.186 nan 8.360 nan 0.000 0.459 356 V N 1.594 121.530 119.914 0.037 0.000 2.358 356 V HA -0.245 3.877 4.120 0.003 0.000 0.246 356 V C 2.062 178.194 176.094 0.063 0.000 1.047 356 V CA 1.622 63.947 62.300 0.042 0.000 1.035 356 V CB -0.537 31.300 31.823 0.023 0.000 0.658 356 V HN 0.345 nan 8.190 nan 0.000 0.452 357 N N -0.158 118.586 118.700 0.073 0.000 2.244 357 N HA -0.200 4.542 4.740 0.003 0.000 0.183 357 N C 2.047 177.590 175.510 0.055 0.000 1.016 357 N CA 0.981 54.094 53.050 0.104 0.000 0.866 357 N CB 0.027 38.587 38.487 0.122 0.000 0.980 357 N HN 0.429 nan 8.380 nan 0.000 0.430 358 K N 1.203 121.641 120.400 0.063 0.000 2.025 358 K HA -0.133 4.189 4.320 0.003 0.000 0.207 358 K C 1.594 178.254 176.600 0.100 0.000 1.049 358 K CA 1.198 57.542 56.287 0.095 0.000 0.933 358 K CB 0.079 32.646 32.500 0.112 0.000 0.714 358 K HN -0.094 nan 8.250 nan 0.000 0.438 359 K N 0.406 120.841 120.400 0.058 0.000 2.280 359 K HA -0.034 4.288 4.320 0.003 0.000 0.202 359 K C 1.640 178.238 176.600 -0.004 0.000 1.047 359 K CA 1.153 57.454 56.287 0.023 0.000 0.942 359 K CB -0.136 32.385 32.500 0.035 0.000 0.739 359 K HN 0.292 nan 8.250 nan 0.000 0.457 360 A N -0.355 122.482 122.820 0.027 0.000 1.975 360 A HA -0.039 4.283 4.320 0.003 0.000 0.215 360 A C 1.954 179.545 177.584 0.011 0.000 1.170 360 A CA 0.679 52.742 52.037 0.044 0.000 0.656 360 A CB -0.552 18.528 19.000 0.134 0.000 0.821 360 A HN 0.386 nan 8.150 nan 0.000 0.449 361 F N 1.019 120.785 119.950 -0.307 0.000 2.113 361 F HA -0.148 4.381 4.527 0.003 0.000 0.297 361 F C 2.225 177.862 175.800 -0.273 0.000 1.103 361 F CA 2.106 59.761 58.000 -0.575 0.000 1.248 361 F CB -0.572 37.836 39.000 -0.986 0.000 0.999 361 F HN 0.285 nan 8.300 nan 0.000 0.475 362 Q N 0.345 119.746 119.800 -0.665 0.000 2.079 362 Q HA -0.043 4.298 4.340 0.003 0.000 0.200 362 Q C 2.536 178.303 176.000 -0.388 0.000 0.974 362 Q CA 1.336 56.729 55.803 -0.684 0.000 0.840 362 Q CB -0.835 27.697 28.738 -0.343 0.000 0.898 362 Q HN 0.613 nan 8.270 nan 0.000 0.430 363 G N 0.116 108.777 108.800 -0.232 0.000 2.422 363 G HA2 -0.207 3.755 3.960 0.003 0.000 0.218 363 G HA3 -0.207 3.755 3.960 0.003 0.000 0.218 363 G C 1.343 176.131 174.900 -0.187 0.000 1.140 363 G CA 1.207 46.210 45.100 -0.162 0.000 0.775 363 G HN 0.245 nan 8.290 nan 0.000 0.545 364 T N 1.057 115.481 114.554 -0.216 0.000 2.812 364 T HA -0.071 4.280 4.350 0.003 0.000 0.264 364 T C 2.245 176.733 174.700 -0.354 0.000 1.042 364 T CA 1.053 62.973 62.100 -0.300 0.000 1.140 364 T CB -0.178 68.582 68.868 -0.180 0.000 0.870 364 T HN 0.179 nan 8.240 nan 0.000 0.445 365 L N 1.101 122.153 121.223 -0.285 0.000 1.989 365 L HA -0.034 4.307 4.340 0.003 0.000 0.211 365 L C 2.034 178.843 176.870 -0.102 0.000 1.071 365 L CA 1.716 56.435 54.840 -0.201 0.000 0.749 365 L CB -0.884 40.912 42.059 -0.438 0.000 0.890 365 L HN 0.083 nan 8.230 nan 0.000 0.431 366 L N 0.140 121.275 121.223 -0.147 0.000 2.083 366 L HA -0.092 4.250 4.340 0.003 0.000 0.209 366 L C 2.698 179.558 176.870 -0.016 0.000 1.083 366 L CA 1.927 56.723 54.840 -0.074 0.000 0.752 366 L CB -1.678 40.322 42.059 -0.098 0.000 0.899 366 L HN 0.438 nan 8.230 nan 0.000 0.433 367 A N -1.622 121.172 122.820 -0.043 0.000 1.898 367 A HA -0.218 4.104 4.320 0.003 0.000 0.216 367 A C 2.202 179.876 177.584 0.150 0.000 1.181 367 A CA 1.533 53.579 52.037 0.016 0.000 0.620 367 A CB -0.846 18.130 19.000 -0.041 0.000 0.819 367 A HN 0.570 nan 8.150 nan 0.000 0.442 368 H N -1.308 117.789 119.070 0.046 0.000 2.387 368 H HA -0.075 4.483 4.556 0.003 0.000 0.299 368 H C 2.133 177.520 175.328 0.099 0.000 1.090 368 H CA 0.949 57.042 56.048 0.074 0.000 1.332 368 H CB 0.101 29.922 29.762 0.099 0.000 1.386 368 H HN 0.309 nan 8.280 nan 0.000 0.516 369 V N 1.132 121.191 119.914 0.241 0.000 2.295 369 V HA -0.231 3.891 4.120 0.003 0.000 0.246 369 V C 1.603 177.858 176.094 0.269 0.000 1.049 369 V CA 1.890 64.360 62.300 0.283 0.000 1.024 369 V CB -0.276 31.668 31.823 0.202 0.000 0.648 369 V HN 0.449 nan 8.190 nan 0.000 0.447 370 D N 0.623 121.115 120.400 0.154 0.000 2.263 370 D HA -0.083 4.558 4.640 0.003 0.000 0.208 370 D C 1.990 178.364 176.300 0.123 0.000 0.971 370 D CA 1.369 55.434 54.000 0.108 0.000 0.867 370 D CB -0.317 40.517 40.800 0.057 0.000 0.929 370 D HN 0.509 nan 8.370 nan 0.000 0.492 371 G N -0.930 107.954 108.800 0.140 0.000 2.985 371 G HA2 0.300 4.261 3.960 0.003 0.000 0.209 371 G HA3 0.300 4.261 3.960 0.003 0.000 0.209 371 G C 1.057 176.014 174.900 0.095 0.000 1.165 371 G CA 0.281 45.440 45.100 0.098 0.000 0.776 371 G HN 0.393 nan 8.290 nan 0.000 0.541 372 G N -1.176 107.737 108.800 0.189 0.000 2.165 372 G HA2 -0.135 3.827 3.960 0.003 0.000 0.226 372 G HA3 -0.135 3.827 3.960 0.003 0.000 0.226 372 G C -0.221 174.586 174.900 -0.155 0.000 1.035 372 G CA -0.040 45.156 45.100 0.160 0.000 0.744 372 G HN 0.803 nan 8.290 nan 0.000 0.501 373 V N 0.799 120.625 119.914 -0.147 0.000 2.407 373 V HA 0.470 4.592 4.120 0.003 0.000 0.291 373 V C -2.099 173.816 176.094 -0.298 0.000 1.018 373 V CA -1.858 60.293 62.300 -0.248 0.000 0.842 373 V CB 2.266 34.031 31.823 -0.096 0.000 0.996 373 V HN 0.125 nan 8.190 nan 0.000 0.426 374 P HA 0.249 nan 4.420 nan 0.000 0.271 374 P C -0.807 176.518 177.300 0.042 0.000 1.220 374 P CA -0.064 62.902 63.100 -0.224 0.000 0.768 374 P CB 0.439 32.000 31.700 -0.232 0.000 0.848 375 N N 2.297 121.092 118.700 0.158 0.000 2.372 375 N HA 0.481 5.223 4.740 0.003 0.000 0.291 375 N C -1.048 174.560 175.510 0.162 0.000 1.024 375 N CA -0.450 52.693 53.050 0.155 0.000 0.873 375 N CB 0.778 39.356 38.487 0.152 0.000 1.206 375 N HN 0.228 nan 8.380 nan 0.000 0.486 376 L N 2.865 124.199 121.223 0.185 0.000 2.346 376 L HA 0.631 4.973 4.340 0.003 0.000 0.276 376 L C -0.679 176.292 176.870 0.168 0.000 1.006 376 L CA -0.762 54.197 54.840 0.198 0.000 0.817 376 L CB 1.641 43.970 42.059 0.451 0.000 1.272 376 L HN 0.364 nan 8.230 nan 0.000 0.421 377 I N 3.559 124.161 120.570 0.053 0.000 2.447 377 I HA 0.348 4.520 4.170 0.003 0.000 0.287 377 I C -0.491 175.687 176.117 0.100 0.000 1.023 377 I CA -0.876 60.484 61.300 0.100 0.000 1.083 377 I CB 2.272 40.335 38.000 0.104 0.000 1.245 377 I HN 0.300 nan 8.210 nan 0.000 0.434 378 V N 4.999 124.984 119.914 0.118 0.000 2.357 378 V HA 0.527 4.648 4.120 0.003 0.000 0.284 378 V C -0.560 175.504 176.094 -0.051 0.000 1.018 378 V CA -0.092 62.215 62.300 0.013 0.000 0.841 378 V CB 1.538 33.246 31.823 -0.193 0.000 0.991 378 V HN 0.866 nan 8.190 nan 0.000 0.437 379 E N 5.391 125.555 120.200 -0.060 0.000 2.179 379 E HA 0.639 4.991 4.350 0.003 0.000 0.275 379 E C -1.240 175.294 176.600 -0.111 0.000 0.945 379 E CA -0.737 55.627 56.400 -0.061 0.000 0.792 379 E CB 1.716 31.417 29.700 0.002 0.000 1.125 379 E HN 0.889 nan 8.360 nan 0.000 0.397 380 L N 4.030 125.174 121.223 -0.131 0.000 2.329 380 L HA 0.281 4.623 4.340 0.003 0.000 0.279 380 L C 0.851 177.655 176.870 -0.111 0.000 1.014 380 L CA -0.866 53.912 54.840 -0.104 0.000 0.814 380 L CB 1.487 43.497 42.059 -0.082 0.000 1.257 380 L HN 0.740 nan 8.230 nan 0.000 0.424 381 D N 1.297 121.661 120.400 -0.060 0.000 2.178 381 D HA -0.139 4.503 4.640 0.003 0.000 0.202 381 D C 0.217 176.480 176.300 -0.061 0.000 0.974 381 D CA 1.008 54.975 54.000 -0.055 0.000 0.841 381 D CB 0.279 41.070 40.800 -0.015 0.000 0.953 381 D HN 0.772 nan 8.370 nan 0.000 0.478 382 E N -2.662 117.515 120.200 -0.038 0.000 2.403 382 E HA 0.346 4.697 4.350 0.003 0.000 0.280 382 E C -1.451 175.154 176.600 0.008 0.000 1.101 382 E CA -0.993 55.391 56.400 -0.027 0.000 0.856 382 E CB 0.613 30.305 29.700 -0.012 0.000 1.303 382 E HN -0.073 nan 8.360 nan 0.000 0.441 383 M N 3.383 122.992 119.600 0.016 0.000 2.152 383 M HA 0.373 4.855 4.480 0.003 0.000 0.354 383 M C -1.659 174.677 176.300 0.060 0.000 1.173 383 M CA -0.074 55.259 55.300 0.054 0.000 1.110 383 M CB -0.124 32.506 32.600 0.050 0.000 1.366 383 M HN 0.598 nan 8.290 nan 0.000 0.415 384 N N 1.109 119.865 118.700 0.094 0.000 2.831 384 N HA 0.439 5.180 4.740 0.003 0.000 0.276 384 N C -0.079 175.509 175.510 0.131 0.000 1.416 384 N CA -0.800 52.300 53.050 0.084 0.000 0.799 384 N CB 0.551 39.085 38.487 0.077 0.000 1.554 384 N HN 0.335 nan 8.380 nan 0.000 0.541 385 E N -0.989 119.271 120.200 0.100 0.000 2.118 385 E HA -0.179 4.173 4.350 0.003 0.000 0.195 385 E C 1.001 177.731 176.600 0.217 0.000 0.992 385 E CA 1.431 57.899 56.400 0.114 0.000 0.804 385 E CB -0.386 29.357 29.700 0.070 0.000 0.741 385 E HN 0.568 nan 8.360 nan 0.000 0.458 386 Y N 1.101 121.455 120.300 0.090 0.000 2.109 386 Y HA -0.263 4.289 4.550 0.003 0.000 0.285 386 Y C 2.691 178.659 175.900 0.114 0.000 1.131 386 Y CA 2.165 60.321 58.100 0.093 0.000 1.121 386 Y CB -0.599 37.897 38.460 0.059 0.000 0.987 386 Y HN 0.172 nan 8.280 nan 0.000 0.495 387 T N -1.634 113.076 114.554 0.261 0.000 2.833 387 T HA -0.276 4.076 4.350 0.003 0.000 0.269 387 T C 1.789 176.547 174.700 0.098 0.000 1.054 387 T CA 1.416 63.597 62.100 0.135 0.000 1.135 387 T CB -1.202 67.752 68.868 0.143 0.000 0.869 387 T HN 0.442 nan 8.240 nan 0.000 0.466 388 F N 2.477 122.434 119.950 0.011 0.000 2.134 388 F HA 0.161 4.689 4.527 0.003 0.000 0.299 388 F C 2.511 178.303 175.800 -0.013 0.000 1.097 388 F CA 1.297 59.291 58.000 -0.010 0.000 1.264 388 F CB -0.759 38.227 39.000 -0.023 0.000 1.001 388 F HN 0.255 nan 8.300 nan 0.000 0.479 389 G N -0.321 108.600 108.800 0.202 0.000 2.418 389 G HA2 -0.247 3.715 3.960 0.003 0.000 0.217 389 G HA3 -0.247 3.715 3.960 0.003 0.000 0.217 389 G C 1.520 176.441 174.900 0.034 0.000 1.158 389 G CA 0.937 46.102 45.100 0.109 0.000 0.771 389 G HN 0.438 nan 8.290 nan 0.000 0.545 390 E N -0.420 119.755 120.200 -0.042 0.000 2.031 390 E HA -0.149 4.203 4.350 0.003 0.000 0.193 390 E C 2.366 179.038 176.600 0.120 0.000 0.994 390 E CA 1.027 57.438 56.400 0.018 0.000 0.800 390 E CB -0.261 29.405 29.700 -0.056 0.000 0.752 390 E HN 0.444 nan 8.360 nan 0.000 0.447 391 M N 0.944 120.531 119.600 -0.022 0.000 2.108 391 M HA -0.184 4.298 4.480 0.003 0.000 0.261 391 M C 2.221 178.573 176.300 0.086 0.000 1.066 391 M CA 1.415 56.674 55.300 -0.068 0.000 1.107 391 M CB -0.022 32.480 32.600 -0.163 0.000 1.356 391 M HN 0.008 nan 8.290 nan 0.000 0.406 392 V N -0.192 119.686 119.914 -0.060 0.000 2.295 392 V HA -0.300 3.821 4.120 0.003 0.000 0.246 392 V C 2.178 178.490 176.094 0.364 0.000 1.049 392 V CA 2.056 64.368 62.300 0.020 0.000 1.024 392 V CB -1.051 30.608 31.823 -0.274 0.000 0.648 392 V HN 0.585 nan 8.190 nan 0.000 0.447 393 Y N -0.296 120.166 120.300 0.270 0.000 2.293 393 Y HA -0.226 4.326 4.550 0.003 0.000 0.291 393 Y C 2.159 178.293 175.900 0.390 0.000 1.137 393 Y CA 1.436 59.763 58.100 0.378 0.000 1.202 393 Y CB -0.320 38.367 38.460 0.379 0.000 0.990 393 Y HN 0.298 nan 8.280 nan 0.000 0.537 394 F N -0.556 119.517 119.950 0.205 0.000 2.102 394 F HA -0.258 4.271 4.527 0.003 0.000 0.298 394 F C 1.631 177.361 175.800 -0.117 0.000 1.105 394 F CA 1.781 59.740 58.000 -0.068 0.000 1.239 394 F CB -0.716 38.142 39.000 -0.235 0.000 0.991 394 F HN -0.005 nan 8.300 nan 0.000 0.474 395 F N 1.148 121.278 119.950 0.299 0.000 2.206 395 F HA -0.071 4.458 4.527 0.003 0.000 0.298 395 F C 2.397 178.188 175.800 -0.016 0.000 1.090 395 F CA 1.484 59.649 58.000 0.274 0.000 1.323 395 F CB -0.997 38.357 39.000 0.590 0.000 1.028 395 F HN 0.057 nan 8.300 nan 0.000 0.492 396 E N -0.186 120.078 120.200 0.107 0.000 2.110 396 E HA -0.233 4.119 4.350 0.003 0.000 0.193 396 E C 2.033 178.465 176.600 -0.280 0.000 0.988 396 E CA 1.111 57.359 56.400 -0.254 0.000 0.804 396 E CB -0.094 29.495 29.700 -0.185 0.000 0.745 396 E HN 0.092 nan 8.360 nan 0.000 0.458 397 K N 1.034 121.352 120.400 -0.136 0.000 2.062 397 K HA -0.026 4.296 4.320 0.003 0.000 0.205 397 K C 1.857 178.485 176.600 0.047 0.000 1.051 397 K CA 1.246 57.566 56.287 0.055 0.000 0.941 397 K CB -0.359 32.077 32.500 -0.106 0.000 0.719 397 K HN 0.081 nan 8.250 nan 0.000 0.440 398 A N 0.025 122.792 122.820 -0.088 0.000 1.933 398 A HA -0.208 4.114 4.320 0.003 0.000 0.218 398 A C 2.563 180.166 177.584 0.031 0.000 1.175 398 A CA 1.845 53.872 52.037 -0.016 0.000 0.628 398 A CB -1.318 17.709 19.000 0.045 0.000 0.814 398 A HN 0.573 nan 8.150 nan 0.000 0.444 399 C N -0.701 118.537 119.300 -0.104 0.000 2.440 399 C HA 0.095 4.557 4.460 0.003 0.000 0.278 399 C C 2.920 177.734 174.990 -0.294 0.000 1.295 399 C CA 1.051 59.800 59.018 -0.447 0.000 1.738 399 C CB -1.541 25.560 27.740 -1.065 0.000 1.987 399 C HN 0.606 nan 8.230 nan 0.000 0.492 400 G N 0.698 109.452 108.800 -0.077 0.000 2.418 400 G HA2 -0.092 3.869 3.960 0.003 0.000 0.217 400 G HA3 -0.092 3.869 3.960 0.003 0.000 0.217 400 G C 1.455 176.340 174.900 -0.025 0.000 1.158 400 G CA 1.022 46.200 45.100 0.130 0.000 0.771 400 G HN 0.466 nan 8.290 nan 0.000 0.545 401 I N 1.084 121.651 120.570 -0.004 0.000 2.163 401 I HA -0.109 4.063 4.170 0.003 0.000 0.240 401 I C 2.935 178.998 176.117 -0.090 0.000 1.081 401 I CA 1.433 62.696 61.300 -0.062 0.000 1.353 401 I CB -1.182 36.694 38.000 -0.207 0.000 1.054 401 I HN 0.242 nan 8.210 nan 0.000 0.407 402 S N 0.997 116.628 115.700 -0.116 0.000 2.374 402 S HA -0.182 4.290 4.470 0.003 0.000 0.227 402 S C 2.133 176.626 174.600 -0.178 0.000 1.037 402 S CA 1.869 59.992 58.200 -0.129 0.000 1.024 402 S CB -0.661 62.482 63.200 -0.094 0.000 0.861 402 S HN 0.565 nan 8.310 nan 0.000 0.456 403 G N 0.142 108.774 108.800 -0.280 0.000 2.432 403 G HA2 -0.178 3.784 3.960 0.003 0.000 0.219 403 G HA3 -0.178 3.784 3.960 0.003 0.000 0.219 403 G C 1.345 176.073 174.900 -0.288 0.000 1.135 403 G CA 0.765 45.646 45.100 -0.366 0.000 0.767 403 G HN 0.575 nan 8.290 nan 0.000 0.550 404 H N 0.148 119.127 119.070 -0.151 0.000 2.436 404 H HA 0.161 4.719 4.556 0.003 0.000 0.294 404 H C 2.670 177.935 175.328 -0.105 0.000 1.048 404 H CA 0.529 56.511 56.048 -0.109 0.000 1.353 404 H CB -0.107 29.617 29.762 -0.063 0.000 1.414 404 H HN 0.276 nan 8.280 nan 0.000 0.536 405 L N 0.044 121.277 121.223 0.015 0.000 2.141 405 L HA -0.107 4.235 4.340 0.003 0.000 0.209 405 L C 2.568 179.416 176.870 -0.037 0.000 1.094 405 L CA 0.526 55.360 54.840 -0.010 0.000 0.763 405 L CB -0.242 41.820 42.059 0.006 0.000 0.908 405 L HN 0.194 nan 8.230 nan 0.000 0.437 406 L N 0.063 121.244 121.223 -0.070 0.000 2.156 406 L HA -0.047 4.295 4.340 0.003 0.000 0.208 406 L C 1.175 178.009 176.870 -0.059 0.000 1.095 406 L CA 1.133 55.925 54.840 -0.080 0.000 0.770 406 L CB -0.255 41.704 42.059 -0.166 0.000 0.914 406 L HN 0.546 nan 8.230 nan 0.000 0.439 407 G N 0.234 108.997 108.800 -0.062 0.000 2.207 407 G HA2 -0.192 3.770 3.960 0.003 0.000 0.216 407 G HA3 -0.192 3.770 3.960 0.003 0.000 0.216 407 G C -0.131 174.736 174.900 -0.055 0.000 1.053 407 G CA 0.185 45.256 45.100 -0.048 0.000 0.764 407 G HN 0.438 nan 8.290 nan 0.000 0.495 408 V N -3.022 116.838 119.914 -0.090 0.000 3.158 408 V HA 0.771 4.893 4.120 0.003 0.000 0.315 408 V C 0.335 176.341 176.094 -0.146 0.000 1.148 408 V CA -1.089 61.141 62.300 -0.118 0.000 1.042 408 V CB 2.017 33.740 31.823 -0.167 0.000 1.101 408 V HN 0.404 nan 8.190 nan 0.000 0.448 409 N N 1.724 120.336 118.700 -0.147 0.000 2.469 409 N HA 0.382 5.124 4.740 0.003 0.000 0.239 409 N C -1.980 173.317 175.510 -0.356 0.000 1.053 409 N CA -1.691 51.262 53.050 -0.161 0.000 0.937 409 N CB 1.544 39.996 38.487 -0.057 0.000 1.163 409 N HN 0.541 nan 8.380 nan 0.000 0.509 410 P HA -0.008 nan 4.420 nan 0.000 0.234 410 P C -0.295 176.390 177.300 -1.025 0.000 1.167 410 P CA 0.769 63.269 63.100 -1.000 0.000 0.763 410 P CB 0.047 30.859 31.700 -1.480 0.000 0.835 411 F N -0.758 119.122 119.950 -0.117 0.000 2.661 411 F HA 0.205 4.734 4.527 0.003 0.000 0.306 411 F C 0.877 176.542 175.800 -0.224 0.000 1.094 411 F CA -0.854 57.072 58.000 -0.123 0.000 1.254 411 F CB -0.343 38.651 39.000 -0.011 0.000 1.040 411 F HN -0.062 nan 8.300 nan 0.000 0.562 412 D N -0.440 119.900 120.400 -0.101 0.000 2.650 412 D HA 0.391 5.033 4.640 0.003 0.000 0.255 412 D C -0.195 176.020 176.300 -0.142 0.000 1.135 412 D CA -0.624 53.291 54.000 -0.141 0.000 1.099 412 D CB 0.594 41.355 40.800 -0.065 0.000 1.273 412 D HN 0.006 nan 8.370 nan 0.000 0.628 413 Q N -1.606 118.125 119.800 -0.114 0.000 3.693 413 Q HA 0.193 4.535 4.340 0.003 0.000 0.226 413 Q C -2.529 173.438 176.000 -0.055 0.000 0.757 413 Q CA -1.013 54.733 55.803 -0.094 0.000 0.891 413 Q CB 0.824 29.500 28.738 -0.103 0.000 1.561 413 Q HN 0.297 nan 8.270 nan 0.000 0.390 414 P HA -0.106 nan 4.420 nan 0.000 0.220 414 P C 1.311 178.605 177.300 -0.010 0.000 1.148 414 P CA 1.741 64.830 63.100 -0.019 0.000 0.803 414 P CB -0.063 31.628 31.700 -0.015 0.000 0.782 415 G N 0.356 109.146 108.800 -0.016 0.000 2.443 415 G HA2 -0.169 3.793 3.960 0.003 0.000 0.219 415 G HA3 -0.169 3.793 3.960 0.003 0.000 0.219 415 G C 1.697 176.619 174.900 0.036 0.000 1.131 415 G CA 0.252 45.353 45.100 0.001 0.000 0.775 415 G HN 0.183 nan 8.290 nan 0.000 0.547 416 V N 0.427 120.362 119.914 0.035 0.000 2.594 416 V HA -0.111 4.011 4.120 0.003 0.000 0.253 416 V C 2.713 178.837 176.094 0.049 0.000 1.069 416 V CA 1.988 64.350 62.300 0.104 0.000 1.082 416 V CB -0.134 31.726 31.823 0.061 0.000 0.680 416 V HN 0.288 nan 8.190 nan 0.000 0.469 417 E N 0.035 120.225 120.200 -0.017 0.000 2.274 417 E HA -0.041 4.311 4.350 0.003 0.000 0.194 417 E C 2.196 178.737 176.600 -0.098 0.000 0.996 417 E CA 1.062 57.415 56.400 -0.078 0.000 0.840 417 E CB -0.494 29.198 29.700 -0.014 0.000 0.772 417 E HN 0.590 nan 8.360 nan 0.000 0.491 418 A N 0.445 123.254 122.820 -0.019 0.000 1.877 418 A HA -0.229 4.092 4.320 0.003 0.000 0.216 418 A C 2.208 179.780 177.584 -0.021 0.000 1.186 418 A CA 1.801 53.840 52.037 0.004 0.000 0.620 418 A CB -1.080 17.945 19.000 0.041 0.000 0.822 418 A HN 0.531 nan 8.150 nan 0.000 0.443 419 Y N 0.182 120.438 120.300 -0.073 0.000 2.224 419 Y HA -0.103 4.449 4.550 0.002 0.000 0.289 419 Y C 1.940 177.724 175.900 -0.193 0.000 1.146 419 Y CA 1.676 59.709 58.100 -0.111 0.000 1.182 419 Y CB -0.481 37.913 38.460 -0.109 0.000 0.983 419 Y HN 0.209 nan 8.280 nan 0.000 0.524 420 K N 0.859 120.601 120.400 -1.097 0.000 2.057 420 K HA -0.176 4.146 4.320 0.003 0.000 0.207 420 K C 2.187 178.353 176.600 -0.724 0.000 1.049 420 K CA 1.723 57.353 56.287 -1.095 0.000 0.931 420 K CB -0.239 31.689 32.500 -0.953 0.000 0.714 420 K HN 0.336 nan 8.250 nan 0.000 0.440 421 K N 1.008 121.202 120.400 -0.343 0.000 2.063 421 K HA -0.150 4.171 4.320 0.003 0.000 0.208 421 K C 1.681 178.213 176.600 -0.114 0.000 1.048 421 K CA 1.481 57.700 56.287 -0.114 0.000 0.928 421 K CB 0.057 32.608 32.500 0.086 0.000 0.713 421 K HN 0.065 nan 8.250 nan 0.000 0.442 422 N N 0.611 119.246 118.700 -0.109 0.000 2.270 422 N HA -0.128 4.614 4.740 0.003 0.000 0.181 422 N C 1.616 177.063 175.510 -0.104 0.000 1.016 422 N CA 0.992 54.011 53.050 -0.052 0.000 0.870 422 N CB -0.132 38.345 38.487 -0.016 0.000 0.979 422 N HN 0.282 nan 8.380 nan 0.000 0.431 423 M N -0.318 119.146 119.600 -0.226 0.000 2.059 423 M HA -0.141 4.341 4.480 0.003 0.000 0.259 423 M C 1.277 177.430 176.300 -0.245 0.000 1.072 423 M CA 1.604 56.742 55.300 -0.270 0.000 1.117 423 M CB -0.136 32.203 32.600 -0.435 0.000 1.320 423 M HN -0.094 nan 8.290 nan 0.000 0.408 424 F N 0.772 120.539 119.950 -0.305 0.000 2.161 424 F HA -0.143 4.384 4.527 0.001 0.000 0.300 424 F C 2.728 178.379 175.800 -0.248 0.000 1.089 424 F CA 1.268 59.028 58.000 -0.400 0.000 1.282 424 F CB -1.626 36.824 39.000 -0.918 0.000 1.010 424 F HN 0.277 nan 8.300 nan 0.000 0.485 425 A N -0.342 122.477 122.820 -0.002 0.000 1.902 425 A HA -0.150 4.172 4.320 0.003 0.000 0.217 425 A C 2.114 179.742 177.584 0.073 0.000 1.181 425 A CA 1.433 53.534 52.037 0.108 0.000 0.623 425 A CB -1.047 18.031 19.000 0.130 0.000 0.818 425 A HN 0.284 nan 8.150 nan 0.000 0.443 426 L N -0.723 120.518 121.223 0.031 0.000 2.376 426 L HA 0.066 4.407 4.340 0.003 0.000 0.219 426 L C 2.030 178.920 176.870 0.033 0.000 1.133 426 L CA 1.039 55.895 54.840 0.026 0.000 0.816 426 L CB -0.217 41.845 42.059 0.005 0.000 0.933 426 L HN 0.360 nan 8.230 nan 0.000 0.449 427 L N -1.567 119.683 121.223 0.045 0.000 2.513 427 L HA 0.274 4.616 4.340 0.003 0.000 0.222 427 L C 1.171 178.084 176.870 0.071 0.000 1.096 427 L CA 0.603 55.479 54.840 0.060 0.000 0.857 427 L CB -0.143 41.967 42.059 0.085 0.000 1.026 427 L HN 0.394 nan 8.230 nan 0.000 0.469 428 G N 1.470 110.320 108.800 0.083 0.000 2.207 428 G HA2 -0.264 3.698 3.960 0.003 0.000 0.216 428 G HA3 -0.264 3.698 3.960 0.003 0.000 0.216 428 G C 0.031 174.987 174.900 0.093 0.000 1.053 428 G CA -0.116 45.035 45.100 0.085 0.000 0.764 428 G HN 0.277 nan 8.290 nan 0.000 0.495 429 K N 0.595 121.064 120.400 0.114 0.000 2.298 429 K HA 0.493 4.815 4.320 0.003 0.000 0.280 429 K C -2.095 174.627 176.600 0.204 0.000 1.032 429 K CA -1.798 54.549 56.287 0.100 0.000 0.958 429 K CB 0.782 33.251 32.500 -0.052 0.000 0.978 429 K HN 0.024 nan 8.250 nan 0.000 0.472 430 P HA 0.007 nan 4.420 nan 0.000 0.264 430 P C 0.201 177.531 177.300 0.049 0.000 1.193 430 P CA 0.824 63.969 63.100 0.075 0.000 0.763 430 P CB 0.893 32.611 31.700 0.029 0.000 0.810 431 G N 2.196 110.983 108.800 -0.021 0.000 2.475 431 G HA2 -0.307 3.655 3.960 0.003 0.000 0.209 431 G HA3 -0.307 3.655 3.960 0.003 0.000 0.209 431 G C 0.808 175.572 174.900 -0.225 0.000 1.127 431 G CA -0.255 44.733 45.100 -0.186 0.000 0.681 431 G HN 0.431 nan 8.290 nan 0.000 0.517 432 F N 3.171 123.125 119.950 0.006 0.000 2.802 432 F HA 0.216 4.744 4.527 0.002 0.000 0.300 432 F C 1.843 177.662 175.800 0.031 0.000 1.168 432 F CA 1.092 59.110 58.000 0.031 0.000 1.433 432 F CB 0.301 39.342 39.000 0.069 0.000 1.115 432 F HN 0.285 nan 8.300 nan 0.000 0.582 433 E N 0.482 120.772 120.200 0.150 0.000 2.676 433 E HA 0.005 4.357 4.350 0.003 0.000 0.318 433 E C -0.586 176.052 176.600 0.063 0.000 1.514 433 E CA 0.348 56.809 56.400 0.102 0.000 1.667 433 E CB -0.351 29.394 29.700 0.074 0.000 1.336 433 E HN 0.409 nan 8.360 nan 0.000 0.492 434 D N 0.664 121.106 120.400 0.070 0.000 2.871 434 D HA -0.080 4.562 4.640 0.003 0.000 0.291 434 D C 1.069 177.400 176.300 0.052 0.000 1.150 434 D CA 0.206 54.232 54.000 0.043 0.000 0.999 434 D CB 0.138 40.953 40.800 0.024 0.000 1.452 434 D HN 0.285 nan 8.370 nan 0.000 0.465 435 E N 1.608 121.853 120.200 0.075 0.000 2.476 435 E HA -0.045 4.306 4.350 0.003 0.000 0.191 435 E C 1.353 177.994 176.600 0.069 0.000 1.064 435 E CA 0.280 56.722 56.400 0.070 0.000 0.866 435 E CB 0.189 29.939 29.700 0.083 0.000 0.952 435 E HN 0.212 nan 8.360 nan 0.000 0.492 436 K N 1.199 121.644 120.400 0.075 0.000 2.148 436 K HA -0.029 4.292 4.320 0.003 0.000 0.204 436 K C 1.913 178.540 176.600 0.044 0.000 1.050 436 K CA 1.099 57.425 56.287 0.064 0.000 0.942 436 K CB 0.005 32.548 32.500 0.072 0.000 0.724 436 K HN 0.143 nan 8.250 nan 0.000 0.446 437 A N 0.716 123.560 122.820 0.039 0.000 1.903 437 A HA 0.129 4.451 4.320 0.003 0.000 0.213 437 A C 2.258 179.858 177.584 0.026 0.000 1.185 437 A CA 1.074 53.129 52.037 0.029 0.000 0.628 437 A CB -0.522 18.493 19.000 0.025 0.000 0.830 437 A HN 0.385 nan 8.150 nan 0.000 0.446 438 A N -0.450 122.387 122.820 0.029 0.000 1.940 438 A HA -0.051 4.271 4.320 0.003 0.000 0.219 438 A C 1.952 179.550 177.584 0.024 0.000 1.176 438 A CA 1.820 53.872 52.037 0.025 0.000 0.631 438 A CB -0.422 18.595 19.000 0.028 0.000 0.814 438 A HN 0.386 nan 8.150 nan 0.000 0.446 439 L N -2.224 119.016 121.223 0.028 0.000 2.162 439 L HA 0.113 4.455 4.340 0.003 0.000 0.205 439 L C 2.475 179.356 176.870 0.019 0.000 1.086 439 L CA 1.684 56.538 54.840 0.024 0.000 0.778 439 L CB -0.745 41.331 42.059 0.028 0.000 0.928 439 L HN 0.396 nan 8.230 nan 0.000 0.446 440 M N -0.355 119.258 119.600 0.022 0.000 2.065 440 M HA -0.217 4.265 4.480 0.003 0.000 0.259 440 M C 2.015 178.324 176.300 0.014 0.000 1.069 440 M CA 1.739 57.050 55.300 0.018 0.000 1.110 440 M CB -0.170 32.443 32.600 0.021 0.000 1.328 440 M HN -0.131 nan 8.290 nan 0.000 0.405 441 K N -0.467 119.942 120.400 0.014 0.000 2.362 441 K HA -0.019 4.302 4.320 0.003 0.000 0.200 441 K C 1.842 178.448 176.600 0.010 0.000 1.046 441 K CA 1.028 57.322 56.287 0.012 0.000 0.952 441 K CB -0.176 32.331 32.500 0.012 0.000 0.753 441 K HN 0.364 nan 8.250 nan 0.000 0.466 442 R N -0.489 120.018 120.500 0.011 0.000 2.161 442 R HA 0.125 4.467 4.340 0.003 0.000 0.213 442 R C 0.446 176.750 176.300 0.006 0.000 1.055 442 R CA 0.321 56.426 56.100 0.008 0.000 0.996 442 R CB -0.030 30.276 30.300 0.010 0.000 0.901 442 R HN 0.072 nan 8.270 nan 0.000 0.456 443 L N 0.000 121.227 121.223 0.007 0.000 2.949 443 L HA 0.000 4.342 4.340 0.003 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 0.006 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502