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 1gkq_1_D DATA FIRST_RESID 2 DATA SEQUENCE PLLIKNGEII TADSRYKADI YAEGETITRI GQNLEAPPGT EVIDATGKYV DATA SEQUENCE FPGFIDPHVH IYLPFMATFA KDTHETGSKA ALMGGTTTYI EMCCPSRNDD DATA SEQUENCE ALEGYQLWKS KAEGNSYCDY TFHMAVSKFD EKTEGQLREI VADGISSFXI DATA SEQUENCE FLSYKNFFGV DDGEMYQTLR LAKELGVIVT AHCENAELVG RLQQKLLSEG DATA SEQUENCE KTGPEWHEPS RPEAVEAEGT ARFATFLETT GATGYVVHLS CKPALDAAMA DATA SEQUENCE AKARGVPIYI ESVIPHFLLD KTYAERGGVE AMKYIMSPPL RDKRNQKVLW DATA SEQUENCE DALAQGFIDT VGTDHCPFDT EQKLLGKEAF TAIPNGIPAI EDRVNLLYTY DATA SEQUENCE GVSRGRLDIH RFVDAASTKA AKLFGLFPRK GTIAVGSDAD LVVYDPQYRG DATA SEQUENCE TISVKTQHVN NDYNGFEGFE IDGRPSVVTV RGKVAVRDGQ FVGEKGWGKL DATA SEQUENCE LRREPMYF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.290 177.300 -0.016 0.000 1.155 2 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 2 P CB 0.000 31.771 31.700 0.119 0.000 0.726 3 L N 1.800 122.972 121.223 -0.085 0.000 2.381 3 L HA 0.876 5.216 4.340 0.000 0.000 0.268 3 L C -1.857 175.043 176.870 0.050 0.000 0.997 3 L CA -0.734 54.092 54.840 -0.024 0.000 0.818 3 L CB 2.055 44.081 42.059 -0.054 0.000 1.310 3 L HN 0.451 nan 8.230 nan 0.000 0.416 4 L N 5.718 126.999 121.223 0.097 0.000 2.441 4 L HA 0.628 4.968 4.340 0.000 0.000 0.270 4 L C -1.546 175.363 176.870 0.066 0.000 0.973 4 L CA -0.059 54.866 54.840 0.142 0.000 0.842 4 L CB 1.527 43.690 42.059 0.173 0.000 1.239 4 L HN 0.543 nan 8.230 nan 0.000 0.406 5 I N 5.667 126.268 120.570 0.052 0.000 2.355 5 I HA 0.427 4.597 4.170 0.000 0.000 0.288 5 I C -0.403 175.727 176.117 0.021 0.000 0.999 5 I CA -0.587 60.725 61.300 0.021 0.000 1.163 5 I CB 1.252 39.255 38.000 0.005 0.000 1.316 5 I HN 0.620 nan 8.210 nan 0.000 0.454 6 K N 4.968 125.374 120.400 0.011 0.000 2.340 6 K HA 0.553 4.873 4.320 0.000 0.000 0.244 6 K C -0.025 176.572 176.600 -0.006 0.000 0.973 6 K CA -0.776 55.516 56.287 0.008 0.000 0.828 6 K CB 1.350 33.858 32.500 0.013 0.000 1.226 6 K HN 0.464 nan 8.250 nan 0.000 0.437 7 N N -0.990 117.707 118.700 -0.005 0.000 2.741 7 N HA -0.148 4.592 4.740 0.000 0.000 0.251 7 N C -0.332 175.162 175.510 -0.026 0.000 1.112 7 N CA 1.368 54.411 53.050 -0.011 0.000 0.750 7 N CB -1.447 37.033 38.487 -0.011 0.000 1.119 7 N HN 0.912 nan 8.380 nan 0.000 0.561 8 G N 0.133 108.909 108.800 -0.040 0.000 2.434 8 G HA2 0.458 4.418 3.960 0.000 0.000 0.330 8 G HA3 0.458 4.418 3.960 0.000 0.000 0.330 8 G C -0.461 174.391 174.900 -0.080 0.000 1.155 8 G CA -0.455 44.609 45.100 -0.060 0.000 0.917 8 G HN 0.228 nan 8.290 nan 0.000 0.493 9 E N 1.384 121.551 120.200 -0.054 0.000 2.044 9 E HA 0.261 4.611 4.350 0.000 0.000 0.282 9 E C -0.066 176.449 176.600 -0.141 0.000 1.031 9 E CA -0.462 55.907 56.400 -0.053 0.000 0.824 9 E CB 0.366 30.120 29.700 0.091 0.000 1.076 9 E HN 0.304 nan 8.360 nan 0.000 0.395 10 I N 6.098 126.464 120.570 -0.339 0.000 2.471 10 I HA 0.172 4.342 4.170 0.000 0.000 0.286 10 I C 0.035 176.006 176.117 -0.242 0.000 1.079 10 I CA -0.050 61.009 61.300 -0.401 0.000 1.398 10 I CB 0.573 38.103 38.000 -0.784 0.000 1.403 10 I HN 0.502 nan 8.210 nan 0.000 0.530 11 I N 6.114 126.633 120.570 -0.084 0.000 2.468 11 I HA 0.305 4.475 4.170 0.000 0.000 0.285 11 I C 0.185 176.450 176.117 0.248 0.000 1.039 11 I CA -0.315 61.047 61.300 0.103 0.000 1.074 11 I CB 1.943 39.984 38.000 0.069 0.000 1.228 11 I HN 0.615 nan 8.210 nan 0.000 0.436 12 T N 1.662 116.377 114.554 0.269 0.000 2.807 12 T HA 0.616 4.966 4.350 0.000 0.000 0.277 12 T C 1.088 175.967 174.700 0.297 0.000 1.006 12 T CA -0.075 62.163 62.100 0.230 0.000 1.006 12 T CB 1.761 70.739 68.868 0.185 0.000 1.274 12 T HN 0.462 nan 8.240 nan 0.000 0.569 13 A N 0.508 123.445 122.820 0.195 0.000 2.019 13 A HA 0.059 4.379 4.320 0.000 0.000 0.219 13 A C 1.474 179.131 177.584 0.123 0.000 1.164 13 A CA 1.792 53.941 52.037 0.187 0.000 0.644 13 A CB -0.822 18.233 19.000 0.091 0.000 0.805 13 A HN 0.941 nan 8.150 nan 0.000 0.449 14 D N -1.521 118.924 120.400 0.076 0.000 2.673 14 D HA 0.185 4.825 4.640 0.000 0.000 0.278 14 D C -0.225 176.064 176.300 -0.018 0.000 1.393 14 D CA 0.557 54.534 54.000 -0.039 0.000 0.805 14 D CB -0.465 40.330 40.800 -0.007 0.000 1.110 14 D HN 0.321 nan 8.370 nan 0.000 0.476 15 S N -0.788 114.961 115.700 0.082 0.000 2.547 15 S HA 0.707 5.177 4.470 0.000 0.000 0.270 15 S C -1.057 173.748 174.600 0.341 0.000 1.150 15 S CA -1.073 57.236 58.200 0.181 0.000 0.850 15 S CB 2.651 65.988 63.200 0.229 0.000 1.118 15 S HN 0.235 nan 8.310 nan 0.000 0.461 16 R N 1.142 121.876 120.500 0.389 0.000 2.518 16 R HA 0.596 4.936 4.340 0.000 0.000 0.287 16 R C -2.028 174.511 176.300 0.398 0.000 1.135 16 R CA -0.548 55.758 56.100 0.343 0.000 0.967 16 R CB 1.003 31.492 30.300 0.315 0.000 1.212 16 R HN 0.969 nan 8.270 nan 0.000 0.422 17 Y N -0.071 120.276 120.300 0.079 0.000 2.779 17 Y HA 0.476 5.026 4.550 0.000 0.000 0.340 17 Y C -1.889 174.044 175.900 0.055 0.000 1.252 17 Y CA -1.434 56.703 58.100 0.061 0.000 1.072 17 Y CB 1.055 39.544 38.460 0.049 0.000 1.343 17 Y HN 0.282 nan 8.280 nan 0.000 0.450 18 K N 1.417 121.886 120.400 0.115 0.000 2.274 18 K HA 0.923 5.243 4.320 0.000 0.000 0.262 18 K C -1.035 175.634 176.600 0.115 0.000 0.961 18 K CA -0.577 55.723 56.287 0.022 0.000 0.833 18 K CB 1.921 34.448 32.500 0.046 0.000 1.102 18 K HN 1.014 nan 8.250 nan 0.000 0.436 19 A N 2.448 125.296 122.820 0.046 0.000 2.483 19 A HA 0.377 4.697 4.320 0.000 0.000 0.294 19 A C -1.884 175.735 177.584 0.058 0.000 1.077 19 A CA -0.973 51.136 52.037 0.119 0.000 0.633 19 A CB 0.955 20.136 19.000 0.303 0.000 1.318 19 A HN 0.595 nan 8.150 nan 0.000 0.455 20 D N 0.218 120.666 120.400 0.079 0.000 2.217 20 D HA 0.641 5.281 4.640 0.000 0.000 0.248 20 D C -0.692 175.664 176.300 0.093 0.000 1.008 20 D CA 0.150 54.189 54.000 0.065 0.000 0.914 20 D CB 1.601 42.436 40.800 0.058 0.000 1.182 20 D HN 0.451 nan 8.370 nan 0.000 0.451 21 I N 1.620 122.242 120.570 0.085 0.000 2.406 21 I HA 0.206 4.376 4.170 0.000 0.000 0.290 21 I C -1.122 175.082 176.117 0.144 0.000 0.999 21 I CA -1.001 60.358 61.300 0.098 0.000 1.124 21 I CB 1.387 39.417 38.000 0.050 0.000 1.289 21 I HN 0.228 nan 8.210 nan 0.000 0.441 22 Y N 6.505 126.816 120.300 0.018 0.000 2.328 22 Y HA 0.746 5.296 4.550 0.000 0.000 0.336 22 Y C -0.706 175.201 175.900 0.012 0.000 0.960 22 Y CA -1.026 57.081 58.100 0.012 0.000 1.134 22 Y CB 1.655 40.121 38.460 0.011 0.000 1.166 22 Y HN 0.573 nan 8.280 nan 0.000 0.464 23 A N 5.772 128.218 122.820 -0.625 0.000 2.310 23 A HA 0.345 4.665 4.320 0.000 0.000 0.304 23 A C 0.695 177.807 177.584 -0.787 0.000 1.231 23 A CA -0.490 51.222 52.037 -0.541 0.000 0.799 23 A CB 0.692 19.551 19.000 -0.234 0.000 1.162 23 A HN 1.008 nan 8.150 nan 0.000 0.486 24 E N 2.709 122.462 120.200 -0.745 0.000 2.047 24 E HA -0.003 4.347 4.350 0.000 0.000 0.191 24 E C 1.193 177.680 176.600 -0.189 0.000 0.987 24 E CA 1.719 57.859 56.400 -0.434 0.000 0.799 24 E CB 0.051 29.666 29.700 -0.142 0.000 0.752 24 E HN 0.774 nan 8.360 nan 0.000 0.449 25 G N -0.442 108.276 108.800 -0.137 0.000 3.267 25 G HA2 0.077 4.037 3.960 0.000 0.000 0.200 25 G HA3 0.077 4.037 3.960 0.000 0.000 0.200 25 G C 0.597 175.485 174.900 -0.021 0.000 1.603 25 G CA 0.001 45.071 45.100 -0.050 0.000 0.753 25 G HN 0.132 nan 8.290 nan 0.000 0.755 26 E N -0.011 120.197 120.200 0.012 0.000 2.318 26 E HA 0.118 4.468 4.350 0.000 0.000 0.193 26 E C 0.777 177.372 176.600 -0.009 0.000 0.998 26 E CA 0.746 57.171 56.400 0.042 0.000 0.859 26 E CB 0.390 30.118 29.700 0.048 0.000 0.812 26 E HN 0.441 nan 8.360 nan 0.000 0.492 27 T N -1.717 112.812 114.554 -0.041 0.000 2.950 27 T HA 0.500 4.850 4.350 0.000 0.000 0.288 27 T C 0.180 174.834 174.700 -0.076 0.000 1.035 27 T CA -0.845 61.222 62.100 -0.055 0.000 1.028 27 T CB 1.472 70.308 68.868 -0.055 0.000 1.109 27 T HN -0.109 nan 8.240 nan 0.000 0.514 28 I N 2.515 123.048 120.570 -0.062 0.000 2.517 28 I HA 0.095 4.265 4.170 0.000 0.000 0.285 28 I C 1.315 177.406 176.117 -0.044 0.000 1.106 28 I CA -0.222 61.044 61.300 -0.058 0.000 1.402 28 I CB 0.851 38.838 38.000 -0.022 0.000 1.399 28 I HN 0.855 nan 8.210 nan 0.000 0.535 29 T N 5.821 120.341 114.554 -0.056 0.000 2.901 29 T HA 0.040 4.390 4.350 0.000 0.000 0.252 29 T C 0.567 175.318 174.700 0.084 0.000 1.035 29 T CA 0.613 62.721 62.100 0.013 0.000 1.142 29 T CB 0.080 68.966 68.868 0.029 0.000 0.869 29 T HN 0.702 nan 8.240 nan 0.000 0.442 30 R N -0.262 120.320 120.500 0.137 0.000 2.692 30 R HA 0.681 5.021 4.340 0.000 0.000 0.269 30 R C -2.242 174.137 176.300 0.132 0.000 1.030 30 R CA -0.868 55.307 56.100 0.126 0.000 0.882 30 R CB 0.922 31.301 30.300 0.133 0.000 1.250 30 R HN 0.108 nan 8.270 nan 0.000 0.465 31 I N 0.666 121.298 120.570 0.103 0.000 2.582 31 I HA 0.779 4.949 4.170 0.000 0.000 0.292 31 I C -0.238 175.938 176.117 0.098 0.000 1.066 31 I CA -0.682 60.690 61.300 0.120 0.000 1.053 31 I CB 2.461 40.549 38.000 0.147 0.000 1.241 31 I HN 1.014 nan 8.210 nan 0.000 0.421 32 G N 4.195 113.059 108.800 0.106 0.000 2.342 32 G HA2 0.328 4.288 3.960 0.000 0.000 0.297 32 G HA3 0.328 4.288 3.960 0.000 0.000 0.297 32 G C -2.084 172.863 174.900 0.079 0.000 1.313 32 G CA -0.721 44.426 45.100 0.078 0.000 0.830 32 G HN 0.447 nan 8.290 nan 0.000 0.506 33 Q N 0.728 120.563 119.800 0.059 0.000 2.230 33 Q HA 0.366 4.706 4.340 0.000 0.000 0.253 33 Q C -0.403 175.613 176.000 0.027 0.000 0.919 33 Q CA -0.799 55.035 55.803 0.050 0.000 0.908 33 Q CB 1.163 29.930 28.738 0.049 0.000 1.245 33 Q HN 0.552 nan 8.270 nan 0.000 0.437 34 N N 1.518 120.231 118.700 0.021 0.000 2.671 34 N HA -0.195 4.545 4.740 0.000 0.000 0.261 34 N C -1.101 174.404 175.510 -0.008 0.000 1.053 34 N CA 0.676 53.730 53.050 0.005 0.000 0.732 34 N CB -1.145 37.344 38.487 0.002 0.000 0.887 34 N HN 0.551 nan 8.380 nan 0.000 0.546 35 L N 0.602 121.819 121.223 -0.009 0.000 2.395 35 L HA 0.206 4.546 4.340 0.000 0.000 0.269 35 L C 1.075 177.897 176.870 -0.078 0.000 1.133 35 L CA -0.094 54.721 54.840 -0.042 0.000 0.812 35 L CB 0.728 42.770 42.059 -0.029 0.000 1.125 35 L HN 0.075 nan 8.230 nan 0.000 0.452 36 E N 2.304 122.431 120.200 -0.121 0.000 2.081 36 E HA 0.433 4.783 4.350 0.000 0.000 0.276 36 E C -0.692 175.766 176.600 -0.237 0.000 0.950 36 E CA -0.559 55.762 56.400 -0.132 0.000 0.776 36 E CB 1.748 31.388 29.700 -0.100 0.000 1.094 36 E HN 0.627 nan 8.360 nan 0.000 0.402 37 A N 5.325 128.017 122.820 -0.213 0.000 2.309 37 A HA 0.459 4.779 4.320 0.000 0.000 0.298 37 A C -1.984 175.514 177.584 -0.143 0.000 1.165 37 A CA -1.397 50.468 52.037 -0.288 0.000 0.821 37 A CB 0.137 19.076 19.000 -0.101 0.000 1.102 37 A HN 0.417 nan 8.150 nan 0.000 0.500 38 P HA 0.125 nan 4.420 nan 0.000 0.269 38 P C -2.641 174.655 177.300 -0.007 0.000 1.211 38 P CA -0.680 62.394 63.100 -0.042 0.000 0.781 38 P CB -0.421 31.279 31.700 0.000 0.000 0.877 39 P HA 0.019 nan 4.420 nan 0.000 0.269 39 P C 0.881 178.189 177.300 0.013 0.000 1.209 39 P CA 0.900 64.000 63.100 0.001 0.000 0.776 39 P CB 0.209 31.907 31.700 -0.004 0.000 0.876 40 G N 1.473 110.280 108.800 0.012 0.000 2.234 40 G HA2 -0.201 3.759 3.960 0.000 0.000 0.235 40 G HA3 -0.201 3.759 3.960 0.000 0.000 0.235 40 G C 0.324 175.239 174.900 0.024 0.000 0.997 40 G CA 0.092 45.200 45.100 0.014 0.000 0.623 40 G HN 0.666 nan 8.290 nan 0.000 0.514 41 T N 1.395 115.976 114.554 0.045 0.000 2.928 41 T HA 0.373 4.723 4.350 0.000 0.000 0.305 41 T C 0.403 175.129 174.700 0.043 0.000 1.035 41 T CA 0.774 62.919 62.100 0.074 0.000 1.145 41 T CB 1.379 70.326 68.868 0.132 0.000 0.963 41 T HN 0.519 nan 8.240 nan 0.000 0.545 42 E N 2.920 123.139 120.200 0.031 0.000 2.223 42 E HA 0.305 4.655 4.350 0.000 0.000 0.282 42 E C -0.995 175.616 176.600 0.020 0.000 1.046 42 E CA -0.558 55.847 56.400 0.008 0.000 0.857 42 E CB 0.451 30.142 29.700 -0.015 0.000 1.055 42 E HN 0.290 nan 8.360 nan 0.000 0.409 43 V N 6.710 126.631 119.914 0.013 0.000 2.394 43 V HA 0.290 4.410 4.120 0.000 0.000 0.282 43 V C -0.061 176.033 176.094 0.001 0.000 1.031 43 V CA -0.762 61.547 62.300 0.015 0.000 0.881 43 V CB 1.236 33.067 31.823 0.013 0.000 0.982 43 V HN 0.671 nan 8.190 nan 0.000 0.451 44 I N 3.586 124.157 120.570 0.002 0.000 2.378 44 I HA 0.362 4.532 4.170 0.000 0.000 0.291 44 I C -0.296 175.815 176.117 -0.009 0.000 0.992 44 I CA -0.426 60.869 61.300 -0.009 0.000 1.154 44 I CB 1.695 39.688 38.000 -0.012 0.000 1.315 44 I HN 0.635 nan 8.210 nan 0.000 0.448 45 D N 5.037 125.428 120.400 -0.016 0.000 2.317 45 D HA 0.489 5.129 4.640 0.000 0.000 0.234 45 D C 0.440 176.723 176.300 -0.028 0.000 1.112 45 D CA -0.212 53.776 54.000 -0.018 0.000 0.840 45 D CB 1.415 42.204 40.800 -0.019 0.000 1.078 45 D HN 0.629 nan 8.370 nan 0.000 0.486 46 A N 3.368 126.169 122.820 -0.031 0.000 2.507 46 A HA 0.194 4.514 4.320 0.000 0.000 0.270 46 A C 0.706 178.258 177.584 -0.054 0.000 1.318 46 A CA -0.422 51.587 52.037 -0.046 0.000 0.924 46 A CB -0.280 18.692 19.000 -0.047 0.000 1.061 46 A HN 0.519 nan 8.150 nan 0.000 0.516 47 T N 0.701 115.228 114.554 -0.044 0.000 2.871 47 T HA 0.361 4.711 4.350 0.000 0.000 0.296 47 T C 1.430 176.092 174.700 -0.064 0.000 0.998 47 T CA 1.434 63.508 62.100 -0.044 0.000 1.162 47 T CB 0.364 69.213 68.868 -0.032 0.000 0.947 47 T HN 1.433 nan 8.240 nan 0.000 0.536 48 G N 2.850 111.607 108.800 -0.072 0.000 2.153 48 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 48 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 48 G C 0.016 174.806 174.900 -0.182 0.000 0.994 48 G CA 0.335 45.372 45.100 -0.105 0.000 0.698 48 G HN 0.679 nan 8.290 nan 0.000 0.521 49 K N -1.182 119.110 120.400 -0.179 0.000 2.444 49 K HA 0.636 4.956 4.320 0.000 0.000 0.252 49 K C -0.877 175.603 176.600 -0.199 0.000 0.993 49 K CA -1.057 55.080 56.287 -0.249 0.000 0.847 49 K CB 1.427 33.834 32.500 -0.156 0.000 1.340 49 K HN 0.024 nan 8.250 nan 0.000 0.446 50 Y N 0.031 120.218 120.300 -0.188 0.000 2.335 50 Y HA 0.338 4.888 4.550 0.000 0.000 0.323 50 Y C 0.112 175.745 175.900 -0.445 0.000 1.224 50 Y CA -1.070 56.790 58.100 -0.400 0.000 1.241 50 Y CB 1.196 39.217 38.460 -0.732 0.000 1.235 50 Y HN 0.069 nan 8.280 nan 0.000 0.492 51 V N 4.740 124.481 119.914 -0.289 0.000 2.349 51 V HA 0.334 4.454 4.120 0.000 0.000 0.284 51 V C -0.784 175.178 176.094 -0.220 0.000 1.014 51 V CA -0.826 61.351 62.300 -0.205 0.000 0.826 51 V CB -0.112 31.637 31.823 -0.124 0.000 1.009 51 V HN 0.446 nan 8.190 nan 0.000 0.431 52 F N 5.232 125.186 119.950 0.007 0.000 2.450 52 F HA 0.697 5.224 4.527 0.000 0.000 0.328 52 F C -2.111 173.536 175.800 -0.255 0.000 1.068 52 F CA -2.873 55.049 58.000 -0.130 0.000 1.007 52 F CB 0.978 39.868 39.000 -0.182 0.000 1.251 52 F HN 0.255 nan 8.300 nan 0.000 0.492 53 P HA 0.218 nan 4.420 nan 0.000 0.276 53 P C -0.367 176.679 177.300 -0.424 0.000 1.244 53 P CA -0.429 62.550 63.100 -0.202 0.000 0.801 53 P CB 0.563 32.163 31.700 -0.166 0.000 1.006 54 G N 1.583 110.241 108.800 -0.238 0.000 2.305 54 G HA2 0.152 4.112 3.960 0.000 0.000 0.243 54 G HA3 0.152 4.112 3.960 0.000 0.000 0.243 54 G C -0.565 174.165 174.900 -0.284 0.000 1.288 54 G CA -0.134 44.849 45.100 -0.195 0.000 0.901 54 G HN 0.240 nan 8.290 nan 0.000 0.516 55 F N 0.608 120.564 119.950 0.010 0.000 2.410 55 F HA 0.447 4.974 4.527 0.000 0.000 0.334 55 F C 0.978 176.782 175.800 0.007 0.000 1.134 55 F CA -0.151 57.826 58.000 -0.038 0.000 1.227 55 F CB 1.069 40.021 39.000 -0.080 0.000 1.194 55 F HN 0.178 nan 8.300 nan 0.000 0.571 56 I N 1.912 122.604 120.570 0.203 0.000 2.436 56 I HA 0.202 4.372 4.170 0.000 0.000 0.289 56 I C -0.973 175.239 176.117 0.159 0.000 1.010 56 I CA -0.752 60.638 61.300 0.150 0.000 1.098 56 I CB 1.753 39.819 38.000 0.110 0.000 1.266 56 I HN 0.400 nan 8.210 nan 0.000 0.434 57 D N 8.842 129.341 120.400 0.164 0.000 2.412 57 D HA 0.253 4.893 4.640 0.000 0.000 0.224 57 D C -1.824 174.582 176.300 0.176 0.000 1.093 57 D CA -2.069 52.031 54.000 0.166 0.000 0.850 57 D CB 1.938 42.826 40.800 0.147 0.000 1.046 57 D HN 0.251 nan 8.370 nan 0.000 0.507 58 P HA -0.014 nan 4.420 nan 0.000 0.249 58 P C -0.392 177.047 177.300 0.231 0.000 1.241 58 P CA 0.292 63.496 63.100 0.173 0.000 0.781 58 P CB -0.059 31.835 31.700 0.324 0.000 1.088 59 H N -0.464 118.679 119.070 0.121 0.000 3.059 59 H HA 0.390 4.946 4.556 0.000 0.000 0.302 59 H C -1.133 174.227 175.328 0.054 0.000 1.264 59 H CA -0.677 55.425 56.048 0.089 0.000 1.615 59 H CB 1.122 30.961 29.762 0.128 0.000 1.795 59 H HN -0.187 nan 8.280 nan 0.000 0.556 60 V N 1.129 121.165 119.914 0.204 0.000 3.102 60 V HA 0.563 4.683 4.120 0.000 0.000 0.312 60 V C -1.123 174.917 176.094 -0.091 0.000 1.135 60 V CA -0.797 61.567 62.300 0.107 0.000 1.022 60 V CB 2.560 34.440 31.823 0.096 0.000 1.056 60 V HN 0.673 nan 8.190 nan 0.000 0.436 61 H N 3.174 122.373 119.070 0.216 0.000 2.800 61 H HA 0.558 5.114 4.556 0.000 0.000 0.322 61 H C -0.214 175.179 175.328 0.108 0.000 0.979 61 H CA -0.460 55.697 56.048 0.181 0.000 1.277 61 H CB 1.985 31.805 29.762 0.095 0.000 1.484 61 H HN 0.549 nan 8.280 nan 0.000 0.512 62 I N 1.423 122.130 120.570 0.228 0.000 3.325 62 I HA -0.069 4.101 4.170 0.000 0.000 0.237 62 I C 0.589 176.796 176.117 0.150 0.000 1.068 62 I CA 0.362 61.680 61.300 0.030 0.000 1.511 62 I CB -0.502 37.281 38.000 -0.361 0.000 1.409 62 I HN 0.373 nan 8.210 nan 0.000 0.464 63 Y N 3.312 123.716 120.300 0.174 0.000 2.404 63 Y HA 0.524 5.074 4.550 0.000 0.000 0.344 63 Y C -0.812 175.269 175.900 0.302 0.000 0.995 63 Y CA -1.225 56.931 58.100 0.093 0.000 1.201 63 Y CB 0.711 38.999 38.460 -0.287 0.000 1.151 63 Y HN 0.090 nan 8.280 nan 0.000 0.517 64 L N 10.126 131.163 121.223 -0.310 0.000 2.611 64 L HA 0.565 4.905 4.340 0.000 0.000 0.263 64 L C -3.098 173.611 176.870 -0.269 0.000 0.969 64 L CA -1.876 52.880 54.840 -0.140 0.000 0.894 64 L CB 2.071 44.181 42.059 0.085 0.000 1.229 64 L HN 0.408 nan 8.230 nan 0.000 0.416 65 P HA 0.412 nan 4.420 nan 0.000 0.288 65 P C -1.601 175.647 177.300 -0.087 0.000 1.363 65 P CA 0.098 62.806 63.100 -0.653 0.000 0.837 65 P CB 0.295 31.713 31.700 -0.471 0.000 0.981 66 F N 3.574 123.332 119.950 -0.320 0.000 2.608 66 F HA 0.404 4.931 4.527 0.000 0.000 0.309 66 F C -0.037 175.561 175.800 -0.337 0.000 1.103 66 F CA -1.119 56.730 58.000 -0.252 0.000 0.954 66 F CB 1.423 40.383 39.000 -0.067 0.000 1.267 66 F HN 0.151 nan 8.300 nan 0.000 0.444 67 M N 5.439 124.313 119.600 -1.211 0.000 2.303 67 M HA -0.213 4.267 4.480 0.000 0.000 0.189 67 M C 0.687 176.643 176.300 -0.572 0.000 0.688 67 M CA 1.124 55.815 55.300 -1.016 0.000 0.479 67 M CB -1.498 30.427 32.600 -1.125 0.000 1.094 67 M HN 1.495 nan 8.290 nan 0.000 0.907 68 A N -2.337 120.209 122.820 -0.456 0.000 3.153 68 A HA -0.208 4.112 4.320 0.000 0.000 0.265 68 A C 0.519 177.998 177.584 -0.175 0.000 1.212 68 A CA 2.185 54.059 52.037 -0.272 0.000 1.018 68 A CB -1.321 17.540 19.000 -0.233 0.000 1.130 68 A HN 0.894 nan 8.150 nan 0.000 0.873 69 T N -2.828 111.594 114.554 -0.220 0.000 2.626 69 T HA 0.717 5.067 4.350 0.000 0.000 0.299 69 T C -1.627 172.968 174.700 -0.174 0.000 1.181 69 T CA -0.023 62.064 62.100 -0.022 0.000 1.053 69 T CB 0.667 69.571 68.868 0.060 0.000 1.566 69 T HN 0.787 nan 8.240 nan 0.000 0.486 70 F N 1.257 121.314 119.950 0.177 0.000 2.540 70 F HA 0.773 5.300 4.527 0.000 0.000 0.317 70 F C 0.684 176.588 175.800 0.173 0.000 1.104 70 F CA -1.036 57.056 58.000 0.155 0.000 0.913 70 F CB 1.525 40.574 39.000 0.081 0.000 1.170 70 F HN 0.730 nan 8.300 nan 0.000 0.450 71 A N 3.010 125.901 122.820 0.118 0.000 2.498 71 A HA 0.228 4.548 4.320 0.000 0.000 0.239 71 A C 1.327 178.862 177.584 -0.082 0.000 1.068 71 A CA -0.306 51.559 52.037 -0.287 0.000 0.766 71 A CB 0.401 19.218 19.000 -0.304 0.000 1.003 71 A HN 0.771 nan 8.150 nan 0.000 0.497 72 K N 0.885 121.188 120.400 -0.162 0.000 2.155 72 K HA -0.036 4.284 4.320 0.000 0.000 0.203 72 K C 0.122 176.711 176.600 -0.017 0.000 1.052 72 K CA 0.782 57.046 56.287 -0.038 0.000 0.948 72 K CB -0.199 32.279 32.500 -0.035 0.000 0.728 72 K HN 0.738 nan 8.250 nan 0.000 0.448 73 D N 1.213 121.589 120.400 -0.040 0.000 2.344 73 D HA 0.060 4.700 4.640 0.000 0.000 0.244 73 D C 0.425 176.722 176.300 -0.004 0.000 1.134 73 D CA 0.323 54.319 54.000 -0.006 0.000 0.930 73 D CB 1.232 42.048 40.800 0.026 0.000 1.175 73 D HN 0.153 nan 8.370 nan 0.000 0.437 74 T N -1.971 112.579 114.554 -0.007 0.000 2.940 74 T HA 0.284 4.634 4.350 0.000 0.000 0.288 74 T C 0.979 175.649 174.700 -0.050 0.000 1.045 74 T CA -0.569 61.542 62.100 0.018 0.000 1.018 74 T CB 0.905 69.804 68.868 0.052 0.000 1.151 74 T HN 0.244 nan 8.240 nan 0.000 0.529 75 H N -0.667 118.401 119.070 -0.004 0.000 2.518 75 H HA 0.053 4.609 4.556 0.000 0.000 0.289 75 H C 2.070 177.380 175.328 -0.029 0.000 1.051 75 H CA 1.726 57.759 56.048 -0.024 0.000 1.280 75 H CB 0.163 29.892 29.762 -0.054 0.000 1.380 75 H HN 0.836 nan 8.280 nan 0.000 0.566 76 E N -0.004 120.234 120.200 0.063 0.000 2.021 76 E HA -0.134 4.216 4.350 0.000 0.000 0.189 76 E C 2.150 178.829 176.600 0.131 0.000 0.980 76 E CA 1.552 57.974 56.400 0.038 0.000 0.803 76 E CB 0.159 29.873 29.700 0.025 0.000 0.766 76 E HN 0.555 nan 8.360 nan 0.000 0.449 77 T N -2.069 112.524 114.554 0.065 0.000 2.867 77 T HA -0.004 4.346 4.350 0.000 0.000 0.268 77 T C 1.921 176.610 174.700 -0.019 0.000 1.057 77 T CA 0.984 63.103 62.100 0.032 0.000 1.136 77 T CB -0.517 68.364 68.868 0.021 0.000 0.874 77 T HN 0.225 nan 8.240 nan 0.000 0.466 78 G N 1.869 110.633 108.800 -0.060 0.000 2.414 78 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 78 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 78 G C 2.009 176.789 174.900 -0.200 0.000 1.188 78 G CA 1.276 46.274 45.100 -0.171 0.000 0.783 78 G HN 0.703 nan 8.290 nan 0.000 0.537 79 S N 0.461 116.114 115.700 -0.078 0.000 2.399 79 S HA -0.077 4.393 4.470 0.000 0.000 0.231 79 S C 2.073 176.762 174.600 0.148 0.000 1.022 79 S CA 1.721 59.992 58.200 0.118 0.000 0.983 79 S CB -0.213 63.211 63.200 0.374 0.000 0.803 79 S HN 0.480 nan 8.310 nan 0.000 0.480 80 K N 1.755 122.196 120.400 0.068 0.000 2.025 80 K HA 0.048 4.368 4.320 0.000 0.000 0.207 80 K C 2.364 178.763 176.600 -0.335 0.000 1.049 80 K CA 1.103 57.179 56.287 -0.352 0.000 0.933 80 K CB -0.668 31.456 32.500 -0.627 0.000 0.714 80 K HN 0.406 nan 8.250 nan 0.000 0.438 81 A N 1.120 123.816 122.820 -0.207 0.000 1.933 81 A HA -0.113 4.207 4.320 0.000 0.000 0.218 81 A C 2.318 179.820 177.584 -0.137 0.000 1.175 81 A CA 1.881 53.820 52.037 -0.164 0.000 0.628 81 A CB -0.814 18.124 19.000 -0.104 0.000 0.814 81 A HN 0.511 nan 8.150 nan 0.000 0.444 82 A N -0.111 122.641 122.820 -0.114 0.000 1.865 82 A HA -0.089 4.231 4.320 0.000 0.000 0.217 82 A C 2.186 179.794 177.584 0.040 0.000 1.191 82 A CA 1.577 53.589 52.037 -0.043 0.000 0.623 82 A CB -0.723 18.277 19.000 -0.000 0.000 0.826 82 A HN 0.471 nan 8.150 nan 0.000 0.444 83 L N -0.983 120.288 121.223 0.080 0.000 2.012 83 L HA -0.243 4.097 4.340 0.000 0.000 0.210 83 L C 2.800 179.719 176.870 0.083 0.000 1.073 83 L CA 1.314 56.238 54.840 0.140 0.000 0.748 83 L CB -0.499 41.715 42.059 0.258 0.000 0.891 83 L HN 0.350 nan 8.230 nan 0.000 0.431 84 M N -0.626 118.957 119.600 -0.029 0.000 2.202 84 M HA -0.119 4.361 4.480 0.000 0.000 0.262 84 M C 2.122 178.410 176.300 -0.020 0.000 1.063 84 M CA 1.699 56.945 55.300 -0.091 0.000 1.097 84 M CB -1.583 30.805 32.600 -0.354 0.000 1.382 84 M HN 0.322 nan 8.290 nan 0.000 0.413 85 G N -1.541 107.264 108.800 0.009 0.000 2.985 85 G HA2 0.304 4.264 3.960 0.000 0.000 0.209 85 G HA3 0.304 4.264 3.960 0.000 0.000 0.209 85 G C 1.149 176.129 174.900 0.132 0.000 1.165 85 G CA 0.629 45.761 45.100 0.053 0.000 0.776 85 G HN 0.635 nan 8.290 nan 0.000 0.541 86 G N -1.023 107.883 108.800 0.178 0.000 2.179 86 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 86 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 86 G C 0.289 175.398 174.900 0.349 0.000 0.990 86 G CA 0.218 45.505 45.100 0.311 0.000 0.646 86 G HN 0.534 nan 8.290 nan 0.000 0.517 87 T N 1.791 116.485 114.554 0.232 0.000 2.728 87 T HA 0.488 4.838 4.350 0.000 0.000 0.296 87 T C 1.494 176.320 174.700 0.209 0.000 0.940 87 T CA 0.614 62.852 62.100 0.229 0.000 1.013 87 T CB 1.314 70.279 68.868 0.163 0.000 0.912 87 T HN 0.604 nan 8.240 nan 0.000 0.484 88 T N -0.272 114.392 114.554 0.185 0.000 3.022 88 T HA 0.203 4.553 4.350 0.000 0.000 0.250 88 T C 0.637 175.417 174.700 0.133 0.000 1.060 88 T CA -0.106 62.090 62.100 0.160 0.000 1.013 88 T CB 0.299 69.231 68.868 0.107 0.000 0.982 88 T HN 0.476 nan 8.240 nan 0.000 0.508 89 T N 2.052 116.681 114.554 0.124 0.000 2.952 89 T HA 0.584 4.934 4.350 0.000 0.000 0.305 89 T C -1.816 172.946 174.700 0.103 0.000 1.064 89 T CA -0.851 61.269 62.100 0.033 0.000 1.008 89 T CB 1.593 70.441 68.868 -0.033 0.000 1.078 89 T HN 0.441 nan 8.240 nan 0.000 0.459 90 Y N 0.673 120.993 120.300 0.033 0.000 2.512 90 Y HA 0.863 5.413 4.550 0.000 0.000 0.348 90 Y C -1.320 174.544 175.900 -0.061 0.000 0.990 90 Y CA -1.667 56.438 58.100 0.007 0.000 1.033 90 Y CB 1.103 39.575 38.460 0.022 0.000 1.259 90 Y HN 0.495 nan 8.280 nan 0.000 0.461 91 I N 2.945 123.529 120.570 0.023 0.000 2.355 91 I HA 0.311 4.481 4.170 0.000 0.000 0.288 91 I C -0.485 175.603 176.117 -0.049 0.000 0.999 91 I CA -0.685 60.477 61.300 -0.231 0.000 1.163 91 I CB 1.739 39.405 38.000 -0.557 0.000 1.316 91 I HN 0.774 nan 8.210 nan 0.000 0.454 92 E N 6.855 127.073 120.200 0.030 0.000 2.242 92 E HA 0.364 4.714 4.350 0.000 0.000 0.275 92 E C -0.775 175.932 176.600 0.177 0.000 1.002 92 E CA -0.881 55.650 56.400 0.218 0.000 0.841 92 E CB 1.157 31.159 29.700 0.502 0.000 1.109 92 E HN 0.408 nan 8.360 nan 0.000 0.394 93 M N 3.613 123.244 119.600 0.052 0.000 2.156 93 M HA 0.109 4.589 4.480 0.000 0.000 0.345 93 M C -0.437 175.766 176.300 -0.162 0.000 1.398 93 M CA -0.371 54.917 55.300 -0.021 0.000 1.148 93 M CB 0.045 32.596 32.600 -0.082 0.000 1.663 93 M HN 0.545 nan 8.290 nan 0.000 0.464 94 C N 5.680 124.762 119.300 -0.363 0.000 2.416 94 C HA 0.309 4.769 4.460 0.000 0.000 0.355 94 C C 0.471 174.912 174.990 -0.914 0.000 1.211 94 C CA -0.330 58.009 59.018 -1.131 0.000 1.699 94 C CB -1.247 26.058 27.740 -0.725 0.000 2.310 94 C HN 0.889 nan 8.230 nan 0.000 0.539 95 C N 9.286 127.876 119.300 -1.182 0.000 2.842 95 C HA 0.327 4.787 4.460 0.000 0.000 0.311 95 C C -1.919 173.084 174.990 0.022 0.000 1.312 95 C CA -1.037 57.736 59.018 -0.408 0.000 1.651 95 C CB -1.155 26.482 27.740 -0.171 0.000 1.826 95 C HN 0.781 nan 8.230 nan 0.000 0.491 96 P HA 0.187 nan 4.420 nan 0.000 0.275 96 P C 0.239 177.634 177.300 0.159 0.000 1.227 96 P CA 0.669 63.899 63.100 0.217 0.000 0.781 96 P CB 1.185 32.983 31.700 0.163 0.000 0.906 97 S N 2.569 118.227 115.700 -0.070 0.000 2.640 97 S HA 0.175 4.645 4.470 0.000 0.000 0.262 97 S C 1.490 175.922 174.600 -0.280 0.000 1.232 97 S CA -0.497 57.395 58.200 -0.513 0.000 0.988 97 S CB 0.603 62.947 63.200 -1.426 0.000 1.034 97 S HN 0.507 nan 8.310 nan 0.000 0.569 98 R N 0.596 120.896 120.500 -0.333 0.000 2.127 98 R HA -0.078 4.262 4.340 0.000 0.000 0.238 98 R C 1.016 177.247 176.300 -0.114 0.000 1.134 98 R CA 1.645 57.657 56.100 -0.147 0.000 0.975 98 R CB -0.510 29.726 30.300 -0.108 0.000 0.865 98 R HN 0.706 nan 8.270 nan 0.000 0.447 99 N N 0.690 119.299 118.700 -0.152 0.000 2.398 99 N HA -0.027 4.713 4.740 0.000 0.000 0.188 99 N C -0.615 174.866 175.510 -0.049 0.000 1.122 99 N CA 0.491 53.492 53.050 -0.081 0.000 0.866 99 N CB 0.229 38.673 38.487 -0.070 0.000 0.970 99 N HN 0.242 nan 8.380 nan 0.000 0.462 100 D N 0.676 121.045 120.400 -0.051 0.000 2.277 100 D HA 0.093 4.733 4.640 0.000 0.000 0.250 100 D C -0.449 175.857 176.300 0.010 0.000 1.032 100 D CA -0.317 53.686 54.000 0.005 0.000 0.947 100 D CB 1.353 42.183 40.800 0.049 0.000 1.159 100 D HN -0.008 nan 8.370 nan 0.000 0.460 101 D N -0.485 119.934 120.400 0.030 0.000 2.312 101 D HA 0.336 4.976 4.640 0.000 0.000 0.252 101 D C 0.808 177.131 176.300 0.039 0.000 1.150 101 D CA -0.491 53.522 54.000 0.021 0.000 0.870 101 D CB 1.248 42.064 40.800 0.026 0.000 1.153 101 D HN 0.299 nan 8.370 nan 0.000 0.457 102 A N 3.846 126.670 122.820 0.008 0.000 1.865 102 A HA -0.183 4.137 4.320 0.000 0.000 0.217 102 A C 1.903 179.523 177.584 0.061 0.000 1.191 102 A CA 1.089 53.131 52.037 0.009 0.000 0.623 102 A CB -0.776 18.187 19.000 -0.061 0.000 0.826 102 A HN 0.661 nan 8.150 nan 0.000 0.444 103 L N 0.035 121.290 121.223 0.053 0.000 2.042 103 L HA -0.163 4.177 4.340 0.000 0.000 0.210 103 L C 2.204 179.155 176.870 0.136 0.000 1.076 103 L CA 2.392 57.297 54.840 0.108 0.000 0.749 103 L CB -0.744 41.356 42.059 0.069 0.000 0.893 103 L HN 0.546 nan 8.230 nan 0.000 0.432 104 E N -0.994 119.265 120.200 0.097 0.000 2.077 104 E HA -0.161 4.189 4.350 0.000 0.000 0.193 104 E C 2.064 178.749 176.600 0.141 0.000 0.989 104 E CA 0.922 57.377 56.400 0.092 0.000 0.800 104 E CB -0.458 29.285 29.700 0.072 0.000 0.746 104 E HN 0.667 nan 8.360 nan 0.000 0.452 105 G N 0.571 109.488 108.800 0.195 0.000 2.421 105 G HA2 -0.314 3.646 3.960 0.000 0.000 0.216 105 G HA3 -0.314 3.646 3.960 0.000 0.000 0.216 105 G C 1.385 176.518 174.900 0.387 0.000 1.171 105 G CA 0.960 46.266 45.100 0.343 0.000 0.775 105 G HN 0.274 nan 8.290 nan 0.000 0.543 106 Y N 1.527 121.882 120.300 0.091 0.000 2.128 106 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 106 Y C 2.982 178.895 175.900 0.021 0.000 1.154 106 Y CA 2.213 60.307 58.100 -0.009 0.000 1.149 106 Y CB -0.567 37.867 38.460 -0.045 0.000 0.976 106 Y HN 0.349 nan 8.280 nan 0.000 0.505 107 Q N -0.657 119.067 119.800 -0.127 0.000 2.170 107 Q HA -0.165 4.175 4.340 0.000 0.000 0.203 107 Q C 2.179 178.091 176.000 -0.147 0.000 0.976 107 Q CA 1.445 57.115 55.803 -0.223 0.000 0.858 107 Q CB -0.335 28.357 28.738 -0.077 0.000 0.907 107 Q HN 0.496 nan 8.270 nan 0.000 0.433 108 L N -0.147 121.057 121.223 -0.031 0.000 2.005 108 L HA -0.132 4.208 4.340 0.000 0.000 0.207 108 L C 1.911 178.685 176.870 -0.160 0.000 1.072 108 L CA 1.733 56.520 54.840 -0.089 0.000 0.744 108 L CB -0.614 41.423 42.059 -0.036 0.000 0.895 108 L HN 0.343 nan 8.230 nan 0.000 0.433 109 W N 0.546 121.728 121.300 -0.197 0.000 2.338 109 W HA -0.250 4.410 4.660 0.000 0.000 0.304 109 W C 2.699 179.045 176.519 -0.288 0.000 1.212 109 W CA 1.968 59.194 57.345 -0.199 0.000 1.264 109 W CB -0.296 28.979 29.460 -0.308 0.000 1.142 109 W HN 0.311 nan 8.180 nan 0.000 0.512 110 K N 0.688 120.960 120.400 -0.214 0.000 2.063 110 K HA -0.201 4.119 4.320 0.000 0.000 0.208 110 K C 2.243 178.801 176.600 -0.071 0.000 1.048 110 K CA 2.265 58.464 56.287 -0.147 0.000 0.928 110 K CB -0.295 31.922 32.500 -0.472 0.000 0.713 110 K HN 0.047 nan 8.250 nan 0.000 0.442 111 S N 0.092 115.705 115.700 -0.145 0.000 2.436 111 S HA -0.033 4.437 4.470 0.000 0.000 0.228 111 S C 1.664 176.154 174.600 -0.184 0.000 1.014 111 S CA 0.605 58.725 58.200 -0.134 0.000 0.950 111 S CB -0.027 63.095 63.200 -0.131 0.000 0.784 111 S HN 0.262 nan 8.310 nan 0.000 0.504 112 K N 1.131 121.368 120.400 -0.270 0.000 2.283 112 K HA 0.174 4.494 4.320 0.000 0.000 0.202 112 K C 2.231 178.521 176.600 -0.516 0.000 1.048 112 K CA 0.973 57.046 56.287 -0.358 0.000 0.948 112 K CB -0.273 31.968 32.500 -0.432 0.000 0.742 112 K HN 0.541 nan 8.250 nan 0.000 0.458 113 A N 1.187 123.667 122.820 -0.567 0.000 1.984 113 A HA -0.008 4.312 4.320 0.000 0.000 0.214 113 A C 0.420 177.861 177.584 -0.238 0.000 1.173 113 A CA 0.146 51.785 52.037 -0.663 0.000 0.673 113 A CB 0.013 18.617 19.000 -0.660 0.000 0.830 113 A HN 0.195 nan 8.150 nan 0.000 0.453 114 E N -0.341 119.815 120.200 -0.072 0.000 2.558 114 E HA 0.274 4.624 4.350 0.000 0.000 0.255 114 E C 1.120 177.708 176.600 -0.020 0.000 0.968 114 E CA 0.554 56.964 56.400 0.015 0.000 0.939 114 E CB 0.025 29.729 29.700 0.007 0.000 0.921 114 E HN 0.643 nan 8.360 nan 0.000 0.477 115 G N 4.015 112.825 108.800 0.017 0.000 2.186 115 G HA2 -0.337 3.623 3.960 0.000 0.000 0.266 115 G HA3 -0.337 3.623 3.960 0.000 0.000 0.266 115 G C 0.607 175.484 174.900 -0.038 0.000 0.982 115 G CA 0.469 45.571 45.100 0.004 0.000 0.670 115 G HN 0.638 nan 8.290 nan 0.000 0.533 116 N N -0.522 118.138 118.700 -0.067 0.000 2.171 116 N HA 0.154 4.894 4.740 0.000 0.000 0.212 116 N C 0.277 175.704 175.510 -0.138 0.000 1.184 116 N CA 0.589 53.575 53.050 -0.107 0.000 0.888 116 N CB 0.963 39.401 38.487 -0.082 0.000 1.038 116 N HN 0.337 nan 8.380 nan 0.000 0.517 117 S N -0.200 115.458 115.700 -0.071 0.000 2.451 117 S HA 0.309 4.779 4.470 0.000 0.000 0.301 117 S C 0.515 175.158 174.600 0.072 0.000 1.116 117 S CA -0.472 57.743 58.200 0.025 0.000 1.093 117 S CB 0.659 63.916 63.200 0.096 0.000 1.017 117 S HN 0.062 nan 8.310 nan 0.000 0.482 118 Y N 2.411 122.886 120.300 0.291 0.000 2.457 118 Y HA 0.121 4.671 4.550 0.000 0.000 0.292 118 Y C 1.329 177.438 175.900 0.349 0.000 1.125 118 Y CA -0.080 58.231 58.100 0.352 0.000 1.254 118 Y CB -0.320 38.402 38.460 0.437 0.000 1.012 118 Y HN 0.782 nan 8.280 nan 0.000 0.555 119 C N -2.173 117.391 119.300 0.440 0.000 3.044 119 C HA 0.572 5.032 4.460 0.000 0.000 0.315 119 C C -0.370 174.734 174.990 0.190 0.000 1.320 119 C CA -1.575 57.625 59.018 0.304 0.000 1.582 119 C CB 1.386 29.316 27.740 0.315 0.000 2.039 119 C HN 0.055 nan 8.230 nan 0.000 0.466 120 D N 0.769 121.176 120.400 0.011 0.000 2.361 120 D HA 0.532 5.172 4.640 0.000 0.000 0.239 120 D C -0.348 175.791 176.300 -0.268 0.000 1.200 120 D CA 0.838 54.738 54.000 -0.166 0.000 0.915 120 D CB 0.331 40.981 40.800 -0.249 0.000 1.170 120 D HN 0.858 nan 8.370 nan 0.000 0.444 121 Y N -2.847 117.151 120.300 -0.504 0.000 2.788 121 Y HA 0.648 5.198 4.550 0.000 0.000 0.335 121 Y C -0.628 174.909 175.900 -0.605 0.000 1.287 121 Y CA -1.009 56.621 58.100 -0.784 0.000 1.068 121 Y CB 1.175 38.926 38.460 -1.182 0.000 1.340 121 Y HN 0.375 nan 8.280 nan 0.000 0.449 122 T N -0.222 113.975 114.554 -0.595 0.000 2.661 122 T HA 0.700 5.051 4.350 0.000 0.000 0.305 122 T C -2.320 171.962 174.700 -0.698 0.000 1.441 122 T CA -0.758 60.986 62.100 -0.593 0.000 0.999 122 T CB 0.827 69.472 68.868 -0.371 0.000 1.650 122 T HN 0.570 nan 8.240 nan 0.000 0.489 123 F N 0.784 120.683 119.950 -0.084 0.000 2.611 123 F HA 0.627 5.154 4.527 0.000 0.000 0.324 123 F C 0.075 175.707 175.800 -0.279 0.000 1.061 123 F CA -0.947 56.978 58.000 -0.126 0.000 0.954 123 F CB 1.513 40.563 39.000 0.082 0.000 1.301 123 F HN 0.426 nan 8.300 nan 0.000 0.482 124 H N 1.772 120.883 119.070 0.068 0.000 2.481 124 H HA 0.361 4.917 4.556 0.000 0.000 0.333 124 H C -0.891 174.412 175.328 -0.042 0.000 1.066 124 H CA -0.765 55.231 56.048 -0.087 0.000 1.209 124 H CB 1.978 31.595 29.762 -0.242 0.000 1.445 124 H HN 0.444 nan 8.280 nan 0.000 0.488 125 M N 3.075 122.748 119.600 0.122 0.000 2.108 125 M HA 0.370 4.850 4.480 0.000 0.000 0.347 125 M C -0.231 176.045 176.300 -0.041 0.000 1.326 125 M CA -0.453 54.849 55.300 0.004 0.000 1.126 125 M CB 0.036 32.634 32.600 -0.003 0.000 1.606 125 M HN 0.609 nan 8.290 nan 0.000 0.462 126 A N 4.783 127.538 122.820 -0.110 0.000 2.440 126 A HA 0.538 4.858 4.320 0.000 0.000 0.251 126 A C -0.595 176.931 177.584 -0.096 0.000 1.089 126 A CA -0.561 51.429 52.037 -0.078 0.000 0.779 126 A CB 0.174 19.149 19.000 -0.043 0.000 1.022 126 A HN 0.703 nan 8.150 nan 0.000 0.492 127 V N 3.518 123.390 119.914 -0.069 0.000 2.266 127 V HA 0.175 4.295 4.120 0.000 0.000 0.271 127 V C 0.763 176.891 176.094 0.057 0.000 1.032 127 V CA 0.296 62.546 62.300 -0.082 0.000 0.806 127 V CB 0.711 32.435 31.823 -0.165 0.000 1.052 127 V HN 1.025 nan 8.190 nan 0.000 0.449 128 S N 2.898 118.645 115.700 0.079 0.000 2.614 128 S HA 0.314 4.784 4.470 0.000 0.000 0.230 128 S C 0.219 174.875 174.600 0.094 0.000 0.952 128 S CA -0.500 57.785 58.200 0.141 0.000 0.949 128 S CB -0.343 62.970 63.200 0.189 0.000 0.786 128 S HN 0.888 nan 8.310 nan 0.000 0.478 129 K N -0.808 119.641 120.400 0.082 0.000 2.703 129 K HA 0.498 4.818 4.320 0.000 0.000 0.285 129 K C -2.237 174.442 176.600 0.131 0.000 1.014 129 K CA -0.894 55.448 56.287 0.091 0.000 0.858 129 K CB 0.282 32.802 32.500 0.034 0.000 1.467 129 K HN 0.021 nan 8.250 nan 0.000 0.383 130 F N 1.790 121.742 119.950 0.004 0.000 2.573 130 F HA 0.490 5.017 4.527 0.000 0.000 0.316 130 F C -1.876 173.933 175.800 0.015 0.000 1.148 130 F CA 0.140 58.141 58.000 0.002 0.000 0.940 130 F CB 1.761 40.772 39.000 0.017 0.000 1.214 130 F HN 0.872 nan 8.300 nan 0.000 0.448 131 D N 1.940 122.153 120.400 -0.312 0.000 2.692 131 D HA 0.256 4.896 4.640 0.000 0.000 0.290 131 D C 0.158 176.294 176.300 -0.273 0.000 1.281 131 D CA -0.671 53.264 54.000 -0.108 0.000 0.804 131 D CB 0.729 41.504 40.800 -0.042 0.000 1.331 131 D HN 0.244 nan 8.370 nan 0.000 0.432 132 E N 0.408 120.554 120.200 -0.089 0.000 2.086 132 E HA -0.250 4.100 4.350 0.000 0.000 0.200 132 E C 1.615 178.141 176.600 -0.124 0.000 1.012 132 E CA 1.829 58.184 56.400 -0.075 0.000 0.812 132 E CB -0.248 29.447 29.700 -0.009 0.000 0.743 132 E HN 0.549 nan 8.360 nan 0.000 0.453 133 K N 0.078 120.413 120.400 -0.108 0.000 2.020 133 K HA -0.172 4.148 4.320 0.000 0.000 0.212 133 K C 2.103 178.613 176.600 -0.150 0.000 1.050 133 K CA 1.982 58.210 56.287 -0.098 0.000 0.929 133 K CB -0.287 32.170 32.500 -0.072 0.000 0.714 133 K HN 0.158 nan 8.250 nan 0.000 0.443 134 T N 0.848 115.259 114.554 -0.238 0.000 2.746 134 T HA -0.161 4.189 4.350 0.000 0.000 0.267 134 T C 1.625 176.102 174.700 -0.372 0.000 1.039 134 T CA 1.513 63.428 62.100 -0.308 0.000 1.142 134 T CB -0.174 68.458 68.868 -0.392 0.000 0.866 134 T HN 0.430 nan 8.240 nan 0.000 0.444 135 E N 0.554 120.453 120.200 -0.500 0.000 2.058 135 E HA -0.154 4.196 4.350 0.000 0.000 0.194 135 E C 2.461 178.988 176.600 -0.122 0.000 0.997 135 E CA 1.316 57.517 56.400 -0.332 0.000 0.801 135 E CB -0.480 29.101 29.700 -0.199 0.000 0.746 135 E HN 0.519 nan 8.360 nan 0.000 0.450 136 G N 0.351 109.092 108.800 -0.099 0.000 2.422 136 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 136 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 136 G C 1.428 176.306 174.900 -0.036 0.000 1.146 136 G CA 0.857 45.932 45.100 -0.040 0.000 0.769 136 G HN 0.329 nan 8.290 nan 0.000 0.547 137 Q N -0.302 119.458 119.800 -0.067 0.000 2.172 137 Q HA 0.145 4.485 4.340 0.000 0.000 0.200 137 Q C 2.614 178.579 176.000 -0.057 0.000 0.964 137 Q CA 0.476 56.249 55.803 -0.050 0.000 0.855 137 Q CB -0.178 28.524 28.738 -0.059 0.000 0.918 137 Q HN 0.425 nan 8.270 nan 0.000 0.444 138 L N 0.288 121.459 121.223 -0.087 0.000 2.093 138 L HA -0.162 4.178 4.340 0.000 0.000 0.208 138 L C 2.459 179.363 176.870 0.057 0.000 1.085 138 L CA 1.117 55.922 54.840 -0.059 0.000 0.755 138 L CB -0.295 41.688 42.059 -0.127 0.000 0.904 138 L HN 0.168 nan 8.230 nan 0.000 0.435 139 R N -0.221 120.312 120.500 0.055 0.000 2.096 139 R HA -0.202 4.138 4.340 0.000 0.000 0.235 139 R C 2.184 178.513 176.300 0.048 0.000 1.127 139 R CA 1.404 57.549 56.100 0.075 0.000 0.968 139 R CB -0.186 30.152 30.300 0.064 0.000 0.861 139 R HN 0.405 nan 8.270 nan 0.000 0.440 140 E N 0.807 121.022 120.200 0.026 0.000 2.072 140 E HA -0.137 4.213 4.350 0.000 0.000 0.190 140 E C 1.915 178.520 176.600 0.008 0.000 0.982 140 E CA 0.853 57.268 56.400 0.026 0.000 0.803 140 E CB 0.071 29.790 29.700 0.030 0.000 0.755 140 E HN 0.267 nan 8.360 nan 0.000 0.453 141 I N 0.417 120.955 120.570 -0.054 0.000 2.226 141 I HA -0.244 3.926 4.170 0.000 0.000 0.245 141 I C 2.317 178.352 176.117 -0.136 0.000 1.100 141 I CA 0.588 61.755 61.300 -0.223 0.000 1.374 141 I CB -0.119 37.637 38.000 -0.406 0.000 1.057 141 I HN 0.058 nan 8.210 nan 0.000 0.413 142 V N 1.122 121.028 119.914 -0.013 0.000 2.295 142 V HA -0.278 3.842 4.120 0.000 0.000 0.246 142 V C 2.705 178.806 176.094 0.012 0.000 1.049 142 V CA 1.968 64.277 62.300 0.016 0.000 1.024 142 V CB -0.957 30.899 31.823 0.056 0.000 0.648 142 V HN 0.504 nan 8.190 nan 0.000 0.447 143 A N -0.261 122.576 122.820 0.027 0.000 2.070 143 A HA -0.262 4.058 4.320 0.000 0.000 0.220 143 A C 1.876 179.485 177.584 0.041 0.000 1.159 143 A CA 1.921 53.980 52.037 0.036 0.000 0.656 143 A CB -0.551 18.474 19.000 0.041 0.000 0.800 143 A HN 0.586 nan 8.150 nan 0.000 0.453 144 D N -2.052 118.377 120.400 0.048 0.000 2.328 144 D HA 0.286 4.926 4.640 0.000 0.000 0.226 144 D C 1.167 177.520 176.300 0.088 0.000 1.066 144 D CA 1.103 55.159 54.000 0.093 0.000 0.861 144 D CB -0.128 40.785 40.800 0.188 0.000 0.912 144 D HN 0.486 nan 8.370 nan 0.000 0.521 145 G N 0.050 108.876 108.800 0.045 0.000 2.184 145 G HA2 -0.184 3.776 3.960 0.000 0.000 0.206 145 G HA3 -0.184 3.776 3.960 0.000 0.000 0.206 145 G C 0.069 174.984 174.900 0.024 0.000 0.995 145 G CA -0.081 45.039 45.100 0.032 0.000 0.651 145 G HN 0.234 nan 8.290 nan 0.000 0.511 146 I N 3.008 123.586 120.570 0.013 0.000 2.291 146 I HA 0.358 4.528 4.170 0.000 0.000 0.292 146 I C 1.443 177.550 176.117 -0.017 0.000 1.064 146 I CA 0.442 61.746 61.300 0.008 0.000 1.269 146 I CB 0.733 38.708 38.000 -0.042 0.000 1.418 146 I HN 0.320 nan 8.210 nan 0.000 0.485 147 S N 3.081 118.770 115.700 -0.018 0.000 2.582 147 S HA 0.209 4.679 4.470 0.000 0.000 0.234 147 S C 0.407 174.958 174.600 -0.081 0.000 0.961 147 S CA -0.469 57.694 58.200 -0.063 0.000 0.953 147 S CB -0.190 62.993 63.200 -0.029 0.000 0.800 147 S HN 0.619 nan 8.310 nan 0.000 0.471 148 S N 0.485 116.167 115.700 -0.030 0.000 2.547 148 S HA 0.811 5.281 4.470 0.000 0.000 0.281 148 S C -0.941 173.730 174.600 0.119 0.000 1.118 148 S CA -0.735 57.468 58.200 0.006 0.000 0.947 148 S CB 0.864 64.180 63.200 0.194 0.000 1.053 148 S HN 0.091 nan 8.310 nan 0.000 0.482 152 F N 3.997 123.925 119.950 -0.035 0.000 2.482 152 F HA 0.599 5.126 4.527 0.000 0.000 0.331 152 F C 0.021 175.819 175.800 -0.004 0.000 1.115 152 F CA -0.690 57.307 58.000 -0.006 0.000 0.955 152 F CB 2.053 41.096 39.000 0.071 0.000 1.136 152 F HN 0.283 nan 8.300 nan 0.000 0.452 153 L N 4.076 125.389 121.223 0.150 0.000 2.828 153 L HA 0.440 4.780 4.340 0.000 0.000 0.233 153 L C -0.259 176.658 176.870 0.078 0.000 1.250 153 L CA -0.141 54.752 54.840 0.089 0.000 1.125 153 L CB -0.638 41.443 42.059 0.037 0.000 1.432 153 L HN 0.823 nan 8.230 nan 0.000 0.444 154 S N -1.892 113.828 115.700 0.033 0.000 2.655 154 S HA 0.374 4.844 4.470 0.000 0.000 0.263 154 S C -0.946 173.624 174.600 -0.049 0.000 1.091 154 S CA -0.821 57.295 58.200 -0.140 0.000 0.865 154 S CB 0.538 63.480 63.200 -0.430 0.000 1.146 154 S HN 0.237 nan 8.310 nan 0.000 0.482 155 Y N -0.619 119.753 120.300 0.121 0.000 3.038 155 Y HA -0.099 4.451 4.550 0.000 0.000 0.176 155 Y C 0.453 176.423 175.900 0.116 0.000 1.628 155 Y CA 0.695 58.872 58.100 0.129 0.000 1.020 155 Y CB -1.760 36.825 38.460 0.208 0.000 1.423 155 Y HN 0.878 nan 8.280 nan 0.000 0.418 156 K N 2.091 122.601 120.400 0.184 0.000 2.511 156 K HA -0.064 4.256 4.320 0.000 0.000 0.280 156 K C 1.069 177.746 176.600 0.129 0.000 1.008 156 K CA 0.989 57.354 56.287 0.130 0.000 1.050 156 K CB 0.139 32.687 32.500 0.080 0.000 0.889 156 K HN 0.627 nan 8.250 nan 0.000 0.484 157 N N 1.581 120.346 118.700 0.109 0.000 2.955 157 N HA -0.281 4.459 4.740 0.000 0.000 0.230 157 N C 0.270 175.835 175.510 0.090 0.000 0.891 157 N CA 1.893 54.992 53.050 0.083 0.000 1.002 157 N CB -1.084 37.440 38.487 0.062 0.000 1.063 157 N HN 0.638 nan 8.380 nan 0.000 0.601 158 F N -1.082 118.818 119.950 -0.084 0.000 2.532 158 F HA 0.372 4.899 4.527 0.000 0.000 0.278 158 F C 1.617 177.232 175.800 -0.309 0.000 0.975 158 F CA 0.449 58.286 58.000 -0.272 0.000 1.292 158 F CB 0.064 38.820 39.000 -0.408 0.000 1.112 158 F HN -0.006 nan 8.300 nan 0.000 0.703 159 F N -0.265 119.728 119.950 0.071 0.000 2.699 159 F HA 0.332 4.859 4.527 0.000 0.000 0.295 159 F C 1.475 177.307 175.800 0.054 0.000 1.052 159 F CA -0.115 57.804 58.000 -0.135 0.000 1.239 159 F CB -0.175 38.483 39.000 -0.570 0.000 1.018 159 F HN -0.114 nan 8.300 nan 0.000 0.627 160 G N 2.070 111.065 108.800 0.324 0.000 2.380 160 G HA2 0.350 4.310 3.960 0.000 0.000 0.242 160 G HA3 0.350 4.310 3.960 0.000 0.000 0.242 160 G C -0.516 174.487 174.900 0.172 0.000 1.298 160 G CA -0.082 45.166 45.100 0.247 0.000 0.878 160 G HN 0.037 nan 8.290 nan 0.000 0.542 161 V N 0.561 120.562 119.914 0.145 0.000 2.769 161 V HA 0.717 4.837 4.120 0.000 0.000 0.312 161 V C -0.088 176.041 176.094 0.059 0.000 1.058 161 V CA -1.153 61.209 62.300 0.103 0.000 0.952 161 V CB 1.872 33.754 31.823 0.099 0.000 1.019 161 V HN 0.791 nan 8.190 nan 0.000 0.445 162 D N 1.086 121.518 120.400 0.053 0.000 2.451 162 D HA 0.256 4.896 4.640 0.000 0.000 0.259 162 D C 0.502 176.803 176.300 0.001 0.000 1.201 162 D CA -0.405 53.614 54.000 0.032 0.000 1.028 162 D CB 0.445 41.275 40.800 0.050 0.000 1.095 162 D HN 0.438 nan 8.370 nan 0.000 0.539 163 D N -0.504 119.898 120.400 0.003 0.000 2.149 163 D HA -0.056 4.584 4.640 0.000 0.000 0.198 163 D C 2.144 178.537 176.300 0.154 0.000 0.990 163 D CA 1.753 55.760 54.000 0.011 0.000 0.839 163 D CB -0.667 40.247 40.800 0.189 0.000 0.948 163 D HN 0.643 nan 8.370 nan 0.000 0.460 164 G N 0.564 109.438 108.800 0.123 0.000 2.402 164 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 164 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 164 G C 1.519 176.480 174.900 0.101 0.000 1.162 164 G CA 0.492 45.665 45.100 0.122 0.000 0.777 164 G HN 0.291 nan 8.290 nan 0.000 0.539 165 E N -0.413 119.827 120.200 0.068 0.000 2.072 165 E HA -0.065 4.285 4.350 0.000 0.000 0.191 165 E C 2.327 178.911 176.600 -0.026 0.000 0.985 165 E CA 0.888 57.307 56.400 0.033 0.000 0.801 165 E CB -0.199 29.569 29.700 0.114 0.000 0.750 165 E HN 0.503 nan 8.360 nan 0.000 0.452 166 M N 0.188 119.791 119.600 0.005 0.000 2.117 166 M HA -0.228 4.252 4.480 0.000 0.000 0.262 166 M C 2.250 178.588 176.300 0.064 0.000 1.065 166 M CA 1.531 56.820 55.300 -0.018 0.000 1.114 166 M CB -0.188 32.295 32.600 -0.194 0.000 1.361 166 M HN 0.139 nan 8.290 nan 0.000 0.408 167 Y N 1.038 121.391 120.300 0.090 0.000 2.128 167 Y HA -0.294 4.256 4.550 0.000 0.000 0.284 167 Y C 2.246 178.122 175.900 -0.039 0.000 1.154 167 Y CA 2.385 60.591 58.100 0.176 0.000 1.149 167 Y CB -0.448 38.141 38.460 0.215 0.000 0.976 167 Y HN 0.391 nan 8.280 nan 0.000 0.505 168 Q N -0.873 118.862 119.800 -0.108 0.000 2.084 168 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 168 Q C 2.140 177.765 176.000 -0.625 0.000 0.978 168 Q CA 2.149 57.646 55.803 -0.510 0.000 0.844 168 Q CB -0.254 27.871 28.738 -1.021 0.000 0.898 168 Q HN 0.456 nan 8.270 nan 0.000 0.426 169 T N 1.099 115.373 114.554 -0.468 0.000 2.746 169 T HA -0.130 4.220 4.350 0.000 0.000 0.267 169 T C 1.669 176.405 174.700 0.060 0.000 1.039 169 T CA 0.893 62.952 62.100 -0.067 0.000 1.142 169 T CB -0.113 68.792 68.868 0.063 0.000 0.866 169 T HN 0.049 nan 8.240 nan 0.000 0.444 170 L N 0.778 121.980 121.223 -0.034 0.000 2.093 170 L HA 0.053 4.393 4.340 0.000 0.000 0.208 170 L C 2.598 179.397 176.870 -0.117 0.000 1.085 170 L CA 1.467 56.285 54.840 -0.036 0.000 0.755 170 L CB -0.640 41.389 42.059 -0.051 0.000 0.904 170 L HN 0.027 nan 8.230 nan 0.000 0.435 171 R N -0.781 119.565 120.500 -0.257 0.000 2.081 171 R HA -0.093 4.247 4.340 0.000 0.000 0.235 171 R C 2.148 178.426 176.300 -0.038 0.000 1.131 171 R CA 1.017 56.993 56.100 -0.206 0.000 0.960 171 R CB -1.154 28.979 30.300 -0.280 0.000 0.856 171 R HN 0.256 nan 8.270 nan 0.000 0.436 172 L N 0.816 122.060 121.223 0.035 0.000 2.046 172 L HA -0.039 4.301 4.340 0.000 0.000 0.208 172 L C 2.172 179.133 176.870 0.152 0.000 1.077 172 L CA 2.035 56.974 54.840 0.166 0.000 0.747 172 L CB -0.819 41.439 42.059 0.331 0.000 0.896 172 L HN 0.150 nan 8.230 nan 0.000 0.432 173 A N -0.687 122.224 122.820 0.151 0.000 1.908 173 A HA -0.247 4.073 4.320 0.000 0.000 0.218 173 A C 2.443 179.969 177.584 -0.097 0.000 1.181 173 A CA 1.939 53.958 52.037 -0.030 0.000 0.627 173 A CB -0.659 18.324 19.000 -0.028 0.000 0.818 173 A HN 0.419 nan 8.150 nan 0.000 0.445 174 K N -0.205 120.166 120.400 -0.048 0.000 2.057 174 K HA -0.175 4.145 4.320 0.000 0.000 0.207 174 K C 2.034 178.641 176.600 0.012 0.000 1.049 174 K CA 1.748 58.011 56.287 -0.041 0.000 0.931 174 K CB -0.231 32.253 32.500 -0.027 0.000 0.714 174 K HN 0.710 nan 8.250 nan 0.000 0.440 175 E N 0.389 120.621 120.200 0.052 0.000 2.077 175 E HA -0.141 4.209 4.350 0.000 0.000 0.193 175 E C 1.887 178.589 176.600 0.169 0.000 0.989 175 E CA 0.843 57.319 56.400 0.126 0.000 0.800 175 E CB 0.056 29.822 29.700 0.110 0.000 0.746 175 E HN 0.268 nan 8.360 nan 0.000 0.452 176 L N -0.593 120.659 121.223 0.050 0.000 2.558 176 L HA 0.179 4.519 4.340 0.000 0.000 0.225 176 L C 1.377 178.060 176.870 -0.313 0.000 1.128 176 L CA 0.405 55.250 54.840 0.008 0.000 0.868 176 L CB 0.137 42.190 42.059 -0.010 0.000 1.006 176 L HN 0.397 nan 8.230 nan 0.000 0.454 177 G N 0.619 109.040 108.800 -0.632 0.000 2.147 177 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 177 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 177 G C 0.135 174.705 174.900 -0.550 0.000 1.005 177 G CA 0.107 44.475 45.100 -1.220 0.000 0.713 177 G HN 0.126 nan 8.290 nan 0.000 0.515 178 V N 0.906 120.589 119.914 -0.384 0.000 2.686 178 V HA 0.586 4.706 4.120 0.000 0.000 0.295 178 V C 1.016 176.974 176.094 -0.227 0.000 1.057 178 V CA -0.498 61.587 62.300 -0.358 0.000 1.012 178 V CB 1.894 33.253 31.823 -0.773 0.000 1.006 178 V HN 0.423 nan 8.190 nan 0.000 0.477 179 I N 4.260 124.755 120.570 -0.124 0.000 2.385 179 I HA 0.451 4.621 4.170 0.000 0.000 0.294 179 I C -0.642 175.425 176.117 -0.082 0.000 0.988 179 I CA -0.338 60.872 61.300 -0.149 0.000 1.265 179 I CB 1.494 39.364 38.000 -0.216 0.000 1.388 179 I HN 0.342 nan 8.210 nan 0.000 0.480 180 V N 6.243 126.160 119.914 0.005 0.000 2.370 180 V HA 0.306 4.426 4.120 0.000 0.000 0.283 180 V C 0.375 176.558 176.094 0.149 0.000 1.023 180 V CA -0.519 61.849 62.300 0.113 0.000 0.857 180 V CB 1.308 33.265 31.823 0.223 0.000 0.985 180 V HN 0.848 nan 8.190 nan 0.000 0.443 181 T N 2.264 116.808 114.554 -0.017 0.000 2.909 181 T HA 0.842 5.192 4.350 0.000 0.000 0.286 181 T C -0.249 174.280 174.700 -0.285 0.000 1.002 181 T CA -0.319 61.731 62.100 -0.084 0.000 1.074 181 T CB 1.820 70.462 68.868 -0.377 0.000 0.984 181 T HN 1.142 nan 8.240 nan 0.000 0.495 182 A N 1.814 124.383 122.820 -0.419 0.000 2.488 182 A HA 0.562 4.882 4.320 0.000 0.000 0.298 182 A C -0.942 176.354 177.584 -0.480 0.000 1.044 182 A CA -0.952 50.697 52.037 -0.646 0.000 0.693 182 A CB 0.877 19.062 19.000 -1.360 0.000 1.272 182 A HN 1.156 nan 8.150 nan 0.000 0.402 183 H N 0.916 119.694 119.070 -0.486 0.000 2.705 183 H HA 0.471 5.027 4.556 0.000 0.000 0.291 183 H C -0.850 174.406 175.328 -0.120 0.000 1.085 183 H CA -0.356 55.575 56.048 -0.196 0.000 1.357 183 H CB 0.477 30.212 29.762 -0.045 0.000 1.419 183 H HN 0.620 nan 8.280 nan 0.000 0.462 184 C N 6.159 125.429 119.300 -0.050 0.000 2.223 184 C HA 0.371 4.831 4.460 0.000 0.000 0.324 184 C C 0.264 175.279 174.990 0.041 0.000 1.196 184 C CA -0.361 58.655 59.018 -0.004 0.000 1.628 184 C CB -0.894 26.811 27.740 -0.058 0.000 2.229 184 C HN 0.944 nan 8.230 nan 0.000 0.486 185 E N 1.057 121.327 120.200 0.116 0.000 2.429 185 E HA 0.374 4.724 4.350 0.000 0.000 0.141 185 E C -0.968 175.665 176.600 0.056 0.000 1.003 185 E CA -0.717 55.729 56.400 0.076 0.000 0.817 185 E CB 0.732 30.501 29.700 0.115 0.000 2.152 185 E HN 0.496 nan 8.360 nan 0.000 0.442 186 N N -0.074 118.650 118.700 0.040 0.000 2.571 186 N HA 0.232 4.972 4.740 0.000 0.000 0.286 186 N C -0.287 175.238 175.510 0.024 0.000 1.138 186 N CA 0.315 53.384 53.050 0.032 0.000 0.859 186 N CB 1.770 40.275 38.487 0.029 0.000 1.414 186 N HN 0.527 nan 8.380 nan 0.000 0.529 187 A N 2.916 125.751 122.820 0.025 0.000 1.892 187 A HA -0.214 4.106 4.320 0.000 0.000 0.218 187 A C 1.809 179.413 177.584 0.034 0.000 1.188 187 A CA 1.930 53.984 52.037 0.027 0.000 0.631 187 A CB -0.354 18.678 19.000 0.054 0.000 0.822 187 A HN 0.738 nan 8.150 nan 0.000 0.447 188 E N -0.035 120.185 120.200 0.034 0.000 2.028 188 E HA -0.088 4.262 4.350 0.000 0.000 0.191 188 E C 1.924 178.541 176.600 0.030 0.000 0.988 188 E CA 1.196 57.615 56.400 0.032 0.000 0.799 188 E CB -0.412 29.307 29.700 0.031 0.000 0.755 188 E HN 0.554 nan 8.360 nan 0.000 0.447 189 L N -0.351 120.889 121.223 0.029 0.000 2.042 189 L HA -0.194 4.146 4.340 0.000 0.000 0.210 189 L C 2.404 179.295 176.870 0.034 0.000 1.076 189 L CA 1.015 55.872 54.840 0.029 0.000 0.749 189 L CB -0.386 41.688 42.059 0.026 0.000 0.893 189 L HN 0.124 nan 8.230 nan 0.000 0.432 190 V N -0.098 119.837 119.914 0.034 0.000 2.295 190 V HA -0.219 3.901 4.120 0.000 0.000 0.246 190 V C 2.619 178.748 176.094 0.059 0.000 1.049 190 V CA 1.998 64.326 62.300 0.047 0.000 1.024 190 V CB -1.271 30.573 31.823 0.035 0.000 0.648 190 V HN 0.580 nan 8.190 nan 0.000 0.447 191 G N 0.114 108.940 108.800 0.044 0.000 2.446 191 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 191 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 191 G C 1.708 176.625 174.900 0.029 0.000 1.168 191 G CA 0.630 45.751 45.100 0.034 0.000 0.771 191 G HN 0.338 nan 8.290 nan 0.000 0.551 192 R N 0.175 120.693 120.500 0.029 0.000 2.073 192 R HA 0.086 4.426 4.340 0.000 0.000 0.234 192 R C 2.687 179.007 176.300 0.034 0.000 1.134 192 R CA 0.649 56.763 56.100 0.024 0.000 0.952 192 R CB -1.115 29.198 30.300 0.021 0.000 0.850 192 R HN 0.402 nan 8.270 nan 0.000 0.433 193 L N 0.991 122.244 121.223 0.050 0.000 2.141 193 L HA -0.174 4.166 4.340 0.000 0.000 0.209 193 L C 2.601 179.540 176.870 0.116 0.000 1.094 193 L CA 1.246 56.127 54.840 0.070 0.000 0.763 193 L CB -0.396 41.707 42.059 0.073 0.000 0.908 193 L HN 0.244 nan 8.230 nan 0.000 0.437 194 Q N -0.661 119.216 119.800 0.128 0.000 2.046 194 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 194 Q C 2.345 178.380 176.000 0.058 0.000 0.975 194 Q CA 1.163 57.065 55.803 0.166 0.000 0.836 194 Q CB -0.059 28.723 28.738 0.072 0.000 0.896 194 Q HN 0.448 nan 8.270 nan 0.000 0.428 195 Q N 0.874 120.679 119.800 0.009 0.000 2.096 195 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 195 Q C 1.913 177.904 176.000 -0.014 0.000 0.982 195 Q CA 1.336 57.126 55.803 -0.022 0.000 0.850 195 Q CB -0.299 28.426 28.738 -0.021 0.000 0.901 195 Q HN 0.302 nan 8.270 nan 0.000 0.422 196 K N 0.632 121.034 120.400 0.003 0.000 2.032 196 K HA -0.129 4.191 4.320 0.000 0.000 0.209 196 K C 2.220 178.799 176.600 -0.035 0.000 1.048 196 K CA 0.977 57.256 56.287 -0.013 0.000 0.927 196 K CB -0.136 32.362 32.500 -0.004 0.000 0.712 196 K HN 0.115 nan 8.250 nan 0.000 0.441 197 L N 0.913 122.135 121.223 -0.002 0.000 2.046 197 L HA -0.190 4.150 4.340 0.000 0.000 0.208 197 L C 2.494 179.327 176.870 -0.061 0.000 1.077 197 L CA 0.993 55.797 54.840 -0.060 0.000 0.747 197 L CB -0.396 41.710 42.059 0.078 0.000 0.896 197 L HN 0.246 nan 8.230 nan 0.000 0.432 198 L N -0.315 120.911 121.223 0.005 0.000 2.017 198 L HA -0.206 4.134 4.340 0.000 0.000 0.208 198 L C 2.850 179.681 176.870 -0.064 0.000 1.073 198 L CA 1.677 56.493 54.840 -0.039 0.000 0.745 198 L CB -0.628 41.373 42.059 -0.096 0.000 0.894 198 L HN 0.415 nan 8.230 nan 0.000 0.432 199 S N -1.031 114.633 115.700 -0.061 0.000 2.469 199 S HA -0.185 4.285 4.470 0.000 0.000 0.238 199 S C 1.463 176.021 174.600 -0.071 0.000 0.998 199 S CA 1.002 59.167 58.200 -0.059 0.000 0.957 199 S CB -0.304 62.867 63.200 -0.048 0.000 0.764 199 S HN 0.488 nan 8.310 nan 0.000 0.514 200 E N 0.373 120.512 120.200 -0.101 0.000 2.463 200 E HA 0.305 4.655 4.350 0.000 0.000 0.193 200 E C 1.192 177.707 176.600 -0.142 0.000 1.041 200 E CA 0.159 56.483 56.400 -0.128 0.000 0.879 200 E CB 0.003 29.595 29.700 -0.180 0.000 0.997 200 E HN 0.696 nan 8.360 nan 0.000 0.478 201 G N 2.155 110.887 108.800 -0.114 0.000 2.179 201 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 201 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 201 G C 0.168 174.999 174.900 -0.115 0.000 0.977 201 G CA 0.055 45.102 45.100 -0.088 0.000 0.641 201 G HN 0.183 nan 8.290 nan 0.000 0.533 202 K N 1.440 121.682 120.400 -0.262 0.000 2.220 202 K HA 0.396 4.716 4.320 0.000 0.000 0.283 202 K C 1.390 177.958 176.600 -0.053 0.000 1.098 202 K CA 0.520 56.510 56.287 -0.496 0.000 0.928 202 K CB 0.438 32.045 32.500 -1.488 0.000 1.214 202 K HN 0.406 nan 8.250 nan 0.000 0.442 203 T N -1.944 112.719 114.554 0.181 0.000 2.985 203 T HA 0.085 4.435 4.350 0.000 0.000 0.254 203 T C 1.112 176.096 174.700 0.473 0.000 1.021 203 T CA -0.317 61.986 62.100 0.337 0.000 0.957 203 T CB 0.392 69.347 68.868 0.145 0.000 1.047 203 T HN 0.398 nan 8.240 nan 0.000 0.511 204 G N 2.343 111.416 108.800 0.455 0.000 2.699 204 G HA2 0.390 4.350 3.960 0.000 0.000 0.246 204 G HA3 0.390 4.350 3.960 0.000 0.000 0.246 204 G C -1.608 173.448 174.900 0.260 0.000 1.219 204 G CA -1.120 44.170 45.100 0.316 0.000 0.866 204 G HN 0.063 nan 8.290 nan 0.000 0.572 205 P HA -0.066 nan 4.420 nan 0.000 0.222 205 P C 1.677 178.932 177.300 -0.076 0.000 1.147 205 P CA 1.068 64.202 63.100 0.057 0.000 0.790 205 P CB 0.230 31.951 31.700 0.034 0.000 0.780 206 E N -1.181 118.903 120.200 -0.194 0.000 2.515 206 E HA -0.162 4.188 4.350 0.000 0.000 0.201 206 E C 0.775 176.969 176.600 -0.676 0.000 1.071 206 E CA 0.820 56.971 56.400 -0.415 0.000 0.880 206 E CB -1.019 28.371 29.700 -0.517 0.000 0.828 206 E HN 0.440 nan 8.360 nan 0.000 0.540 207 W N 0.026 121.119 121.300 -0.344 0.000 3.220 207 W HA 0.165 4.825 4.660 0.000 0.000 0.328 207 W C 1.943 177.974 176.519 -0.814 0.000 1.205 207 W CA -0.335 56.684 57.345 -0.543 0.000 1.773 207 W CB 0.009 29.115 29.460 -0.589 0.000 1.086 207 W HN 0.205 nan 8.180 nan 0.000 0.622 208 H N 1.033 119.732 119.070 -0.619 0.000 2.293 208 H HA -0.167 4.389 4.556 0.000 0.000 0.300 208 H C 2.205 177.464 175.328 -0.115 0.000 1.082 208 H CA 2.392 58.234 56.048 -0.343 0.000 1.308 208 H CB -0.038 29.683 29.762 -0.069 0.000 1.375 208 H HN -0.078 nan 8.280 nan 0.000 0.495 209 E N -0.106 119.993 120.200 -0.169 0.000 2.038 209 E HA -0.113 4.237 4.350 0.000 0.000 0.195 209 E C -0.535 175.989 176.600 -0.126 0.000 1.000 209 E CA 1.581 57.883 56.400 -0.165 0.000 0.803 209 E CB -1.148 28.500 29.700 -0.087 0.000 0.750 209 E HN 0.459 nan 8.360 nan 0.000 0.448 210 P HA -0.099 nan 4.420 nan 0.000 0.221 210 P C 1.445 178.765 177.300 0.033 0.000 1.145 210 P CA 1.840 64.950 63.100 0.016 0.000 0.795 210 P CB -0.181 31.605 31.700 0.143 0.000 0.775 211 S N -0.447 115.255 115.700 0.003 0.000 2.522 211 S HA -0.069 4.401 4.470 0.000 0.000 0.227 211 S C 0.967 175.582 174.600 0.025 0.000 0.986 211 S CA 0.039 58.282 58.200 0.072 0.000 0.929 211 S CB -0.621 62.706 63.200 0.211 0.000 0.769 211 S HN 0.202 nan 8.310 nan 0.000 0.529 212 R N 0.456 120.926 120.500 -0.050 0.000 2.754 212 R HA 0.387 4.727 4.340 0.000 0.000 0.255 212 R C -3.370 172.893 176.300 -0.061 0.000 1.723 212 R CA -1.466 54.604 56.100 -0.050 0.000 1.596 212 R CB 0.157 30.412 30.300 -0.075 0.000 1.424 212 R HN 0.199 nan 8.270 nan 0.000 0.662 213 P HA 0.033 nan 4.420 nan 0.000 0.271 213 P C 0.258 177.535 177.300 -0.038 0.000 1.244 213 P CA -0.059 63.021 63.100 -0.034 0.000 0.793 213 P CB 1.052 32.745 31.700 -0.013 0.000 0.984 214 E N 0.634 120.809 120.200 -0.041 0.000 2.130 214 E HA -0.231 4.119 4.350 0.000 0.000 0.196 214 E C 2.064 178.643 176.600 -0.034 0.000 0.998 214 E CA 1.824 58.195 56.400 -0.047 0.000 0.806 214 E CB -0.520 29.152 29.700 -0.046 0.000 0.738 214 E HN 0.515 nan 8.360 nan 0.000 0.459 215 A N 0.728 123.535 122.820 -0.020 0.000 1.978 215 A HA -0.164 4.156 4.320 0.000 0.000 0.220 215 A C 2.439 180.019 177.584 -0.006 0.000 1.170 215 A CA 1.215 53.245 52.037 -0.011 0.000 0.636 215 A CB -0.461 18.537 19.000 -0.003 0.000 0.810 215 A HN 0.131 nan 8.150 nan 0.000 0.448 216 V N -0.388 119.521 119.914 -0.008 0.000 2.379 216 V HA -0.214 3.906 4.120 0.000 0.000 0.245 216 V C 2.468 178.560 176.094 -0.003 0.000 1.044 216 V CA 2.093 64.393 62.300 -0.000 0.000 1.036 216 V CB -0.587 31.237 31.823 0.000 0.000 0.664 216 V HN 0.751 nan 8.190 nan 0.000 0.453 217 E N 0.226 120.413 120.200 -0.021 0.000 2.110 217 E HA -0.210 4.140 4.350 0.000 0.000 0.193 217 E C 2.238 178.826 176.600 -0.020 0.000 0.988 217 E CA 1.270 57.651 56.400 -0.032 0.000 0.804 217 E CB -0.163 29.495 29.700 -0.070 0.000 0.745 217 E HN 0.564 nan 8.360 nan 0.000 0.458 218 A N 1.436 124.244 122.820 -0.019 0.000 1.902 218 A HA -0.216 4.104 4.320 0.000 0.000 0.217 218 A C 2.133 179.723 177.584 0.010 0.000 1.181 218 A CA 1.530 53.561 52.037 -0.010 0.000 0.623 218 A CB -0.527 18.464 19.000 -0.014 0.000 0.818 218 A HN 0.293 nan 8.150 nan 0.000 0.443 219 E N 0.098 120.307 120.200 0.015 0.000 2.051 219 E HA -0.152 4.198 4.350 0.000 0.000 0.192 219 E C 2.175 178.804 176.600 0.048 0.000 0.991 219 E CA 1.515 57.933 56.400 0.031 0.000 0.799 219 E CB -0.627 29.090 29.700 0.028 0.000 0.748 219 E HN 0.458 nan 8.360 nan 0.000 0.449 220 G N -0.128 108.697 108.800 0.042 0.000 2.422 220 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 220 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 220 G C 1.690 176.642 174.900 0.086 0.000 1.146 220 G CA 1.358 46.491 45.100 0.054 0.000 0.769 220 G HN 0.300 nan 8.290 nan 0.000 0.547 221 T N 1.503 116.097 114.554 0.066 0.000 2.777 221 T HA 0.048 4.398 4.350 0.000 0.000 0.266 221 T C 2.806 177.581 174.700 0.126 0.000 1.040 221 T CA 1.438 63.596 62.100 0.098 0.000 1.141 221 T CB -0.284 68.607 68.868 0.038 0.000 0.868 221 T HN 0.359 nan 8.240 nan 0.000 0.444 222 A N 1.486 124.354 122.820 0.080 0.000 1.929 222 A HA -0.024 4.296 4.320 0.000 0.000 0.216 222 A C 2.286 179.937 177.584 0.112 0.000 1.176 222 A CA 1.459 53.537 52.037 0.067 0.000 0.628 222 A CB -0.517 18.508 19.000 0.041 0.000 0.816 222 A HN 0.396 nan 8.150 nan 0.000 0.444 223 R N -1.554 119.033 120.500 0.145 0.000 2.073 223 R HA -0.168 4.172 4.340 0.000 0.000 0.234 223 R C 1.972 178.451 176.300 0.299 0.000 1.134 223 R CA 1.905 58.135 56.100 0.216 0.000 0.952 223 R CB -0.506 29.887 30.300 0.154 0.000 0.850 223 R HN 0.459 nan 8.270 nan 0.000 0.433 224 F N 1.322 121.306 119.950 0.058 0.000 2.095 224 F HA -0.165 4.362 4.527 0.000 0.000 0.298 224 F C 2.096 177.952 175.800 0.094 0.000 1.104 224 F CA 1.512 59.537 58.000 0.041 0.000 1.232 224 F CB -0.781 38.212 39.000 -0.011 0.000 0.987 224 F HN 0.138 nan 8.300 nan 0.000 0.475 225 A N -0.674 122.110 122.820 -0.059 0.000 1.933 225 A HA -0.183 4.137 4.320 0.000 0.000 0.218 225 A C 2.207 179.721 177.584 -0.116 0.000 1.175 225 A CA 2.272 54.193 52.037 -0.194 0.000 0.628 225 A CB -1.441 17.507 19.000 -0.087 0.000 0.814 225 A HN 0.455 nan 8.150 nan 0.000 0.444 226 T N -0.771 113.796 114.554 0.021 0.000 2.821 226 T HA -0.079 4.271 4.350 0.000 0.000 0.267 226 T C 1.450 176.142 174.700 -0.013 0.000 1.046 226 T CA 1.473 63.581 62.100 0.014 0.000 1.139 226 T CB -0.383 68.523 68.868 0.063 0.000 0.871 226 T HN 0.411 nan 8.240 nan 0.000 0.454 227 F N 0.897 120.799 119.950 -0.080 0.000 2.259 227 F HA 0.174 4.701 4.527 0.000 0.000 0.298 227 F C 2.025 177.736 175.800 -0.148 0.000 1.088 227 F CA 0.376 58.345 58.000 -0.051 0.000 1.358 227 F CB -0.572 38.441 39.000 0.021 0.000 1.040 227 F HN 0.090 nan 8.300 nan 0.000 0.505 228 L N -0.311 120.834 121.223 -0.130 0.000 2.027 228 L HA -0.211 4.129 4.340 0.000 0.000 0.206 228 L C 2.496 179.271 176.870 -0.159 0.000 1.074 228 L CA 1.744 56.442 54.840 -0.237 0.000 0.745 228 L CB -0.686 41.109 42.059 -0.441 0.000 0.898 228 L HN 0.133 nan 8.230 nan 0.000 0.433 229 E N -0.385 119.726 120.200 -0.148 0.000 2.160 229 E HA -0.218 4.132 4.350 0.000 0.000 0.195 229 E C 1.822 178.366 176.600 -0.093 0.000 0.991 229 E CA 1.769 58.100 56.400 -0.115 0.000 0.810 229 E CB 0.124 29.760 29.700 -0.106 0.000 0.742 229 E HN 0.380 nan 8.360 nan 0.000 0.466 230 T N -0.683 113.811 114.554 -0.100 0.000 3.014 230 T HA -0.077 4.273 4.350 0.000 0.000 0.263 230 T C 1.831 176.504 174.700 -0.045 0.000 1.078 230 T CA 1.466 63.516 62.100 -0.083 0.000 1.135 230 T CB -0.049 68.735 68.868 -0.141 0.000 0.895 230 T HN 0.396 nan 8.240 nan 0.000 0.480 231 T N -1.551 112.959 114.554 -0.073 0.000 3.037 231 T HA 0.404 4.754 4.350 0.000 0.000 0.252 231 T C 1.860 176.510 174.700 -0.084 0.000 1.073 231 T CA 0.785 62.819 62.100 -0.109 0.000 1.091 231 T CB 0.044 68.787 68.868 -0.208 0.000 0.935 231 T HN 0.440 nan 8.240 nan 0.000 0.488 232 G N 1.374 110.128 108.800 -0.076 0.000 2.157 232 G HA2 0.002 3.962 3.960 0.000 0.000 0.248 232 G HA3 0.002 3.962 3.960 0.000 0.000 0.248 232 G C 0.249 175.114 174.900 -0.059 0.000 0.979 232 G CA -0.062 45.004 45.100 -0.056 0.000 0.650 232 G HN 1.138 nan 8.290 nan 0.000 0.529 233 A N -0.220 122.547 122.820 -0.088 0.000 2.286 233 A HA 0.783 5.103 4.320 0.000 0.000 0.286 233 A C 0.606 178.117 177.584 -0.122 0.000 1.097 233 A CA 0.740 52.724 52.037 -0.090 0.000 0.821 233 A CB 0.648 19.598 19.000 -0.084 0.000 1.076 233 A HN 0.690 nan 8.150 nan 0.000 0.490 234 T N 1.018 115.492 114.554 -0.133 0.000 2.806 234 T HA 0.580 4.930 4.350 0.000 0.000 0.290 234 T C 0.500 175.108 174.700 -0.153 0.000 0.966 234 T CA 0.395 62.376 62.100 -0.199 0.000 1.060 234 T CB 1.301 69.930 68.868 -0.398 0.000 0.927 234 T HN 1.011 nan 8.240 nan 0.000 0.485 235 G N 1.040 109.778 108.800 -0.103 0.000 2.685 235 G HA2 0.654 4.614 3.960 0.000 0.000 0.298 235 G HA3 0.654 4.614 3.960 0.000 0.000 0.298 235 G C -2.094 172.976 174.900 0.283 0.000 1.277 235 G CA -0.694 44.476 45.100 0.117 0.000 0.986 235 G HN 0.620 nan 8.290 nan 0.000 0.487 236 Y N 0.383 120.837 120.300 0.256 0.000 2.323 236 Y HA 0.471 5.021 4.550 0.000 0.000 0.322 236 Y C -1.051 174.913 175.900 0.108 0.000 1.133 236 Y CA -0.877 57.332 58.100 0.181 0.000 1.093 236 Y CB 1.727 40.273 38.460 0.143 0.000 1.203 236 Y HN 0.432 nan 8.280 nan 0.000 0.427 237 V N 7.617 127.489 119.914 -0.069 0.000 2.408 237 V HA 0.336 4.456 4.120 0.000 0.000 0.267 237 V C 0.203 176.109 176.094 -0.314 0.000 1.047 237 V CA -0.475 61.733 62.300 -0.153 0.000 0.937 237 V CB 0.653 32.431 31.823 -0.074 0.000 0.999 237 V HN 0.663 nan 8.190 nan 0.000 0.472 238 V N 3.175 122.924 119.914 -0.275 0.000 2.834 238 V HA 0.418 4.538 4.120 0.000 0.000 0.301 238 V C 0.637 176.499 176.094 -0.388 0.000 1.066 238 V CA -0.556 61.567 62.300 -0.294 0.000 1.052 238 V CB 0.347 31.923 31.823 -0.412 0.000 1.021 238 V HN 1.261 nan 8.190 nan 0.000 0.480 239 H N 0.312 119.455 119.070 0.122 0.000 2.133 239 H HA -0.220 4.336 4.556 0.000 0.000 0.319 239 H C -0.753 174.535 175.328 -0.065 0.000 0.911 239 H CA 0.794 56.890 56.048 0.081 0.000 1.058 239 H CB -2.176 27.679 29.762 0.156 0.000 1.594 239 H HN 0.952 nan 8.280 nan 0.000 0.331 240 L N 1.414 122.653 121.223 0.027 0.000 2.360 240 L HA 0.247 4.587 4.340 0.000 0.000 0.276 240 L C 1.160 177.890 176.870 -0.233 0.000 1.121 240 L CA 0.653 55.440 54.840 -0.089 0.000 0.845 240 L CB 0.648 42.648 42.059 -0.100 0.000 1.143 240 L HN 0.728 nan 8.230 nan 0.000 0.452 241 S N 2.900 118.379 115.700 -0.369 0.000 2.526 241 S HA 0.179 4.649 4.470 0.000 0.000 0.220 241 S C 0.288 174.661 174.600 -0.378 0.000 1.017 241 S CA 0.059 57.890 58.200 -0.615 0.000 0.930 241 S CB -0.278 62.239 63.200 -1.138 0.000 0.856 241 S HN 0.768 nan 8.310 nan 0.000 0.497 242 C N -0.496 118.659 119.300 -0.242 0.000 3.171 242 C HA 0.651 5.111 4.460 0.000 0.000 0.308 242 C C 1.178 176.104 174.990 -0.107 0.000 1.334 242 C CA -0.848 58.074 59.018 -0.159 0.000 1.473 242 C CB 1.297 28.960 27.740 -0.130 0.000 1.866 242 C HN 0.305 nan 8.230 nan 0.000 0.465 243 K N 0.934 121.290 120.400 -0.073 0.000 2.044 243 K HA -0.110 4.210 4.320 0.000 0.000 0.210 243 K C -0.825 175.750 176.600 -0.041 0.000 1.049 243 K CA 2.471 58.732 56.287 -0.044 0.000 0.927 243 K CB -1.085 31.401 32.500 -0.022 0.000 0.713 243 K HN 0.615 nan 8.250 nan 0.000 0.443 244 P HA -0.164 nan 4.420 nan 0.000 0.216 244 P C 0.821 178.098 177.300 -0.038 0.000 1.150 244 P CA 1.912 64.992 63.100 -0.034 0.000 0.843 244 P CB -0.017 31.664 31.700 -0.032 0.000 0.787 245 A N -0.885 121.904 122.820 -0.051 0.000 1.897 245 A HA -0.139 4.181 4.320 0.000 0.000 0.215 245 A C 2.116 179.670 177.584 -0.050 0.000 1.181 245 A CA 1.217 53.224 52.037 -0.050 0.000 0.620 245 A CB -1.630 17.328 19.000 -0.069 0.000 0.821 245 A HN 0.142 nan 8.150 nan 0.000 0.443 246 L N 0.292 121.480 121.223 -0.057 0.000 2.042 246 L HA -0.196 4.144 4.340 0.000 0.000 0.210 246 L C 1.637 178.476 176.870 -0.053 0.000 1.076 246 L CA 2.518 57.328 54.840 -0.050 0.000 0.749 246 L CB -0.672 41.366 42.059 -0.035 0.000 0.893 246 L HN 0.341 nan 8.230 nan 0.000 0.432 247 D N -0.139 120.233 120.400 -0.046 0.000 2.123 247 D HA -0.184 4.456 4.640 0.000 0.000 0.196 247 D C 2.193 178.459 176.300 -0.057 0.000 0.992 247 D CA 1.602 55.571 54.000 -0.052 0.000 0.833 247 D CB -0.243 40.535 40.800 -0.037 0.000 0.954 247 D HN 0.518 nan 8.370 nan 0.000 0.455 248 A N 0.944 123.738 122.820 -0.043 0.000 1.902 248 A HA -0.028 4.292 4.320 0.000 0.000 0.217 248 A C 2.307 179.862 177.584 -0.049 0.000 1.181 248 A CA 2.240 54.256 52.037 -0.036 0.000 0.623 248 A CB -0.666 18.324 19.000 -0.016 0.000 0.818 248 A HN 0.243 nan 8.150 nan 0.000 0.443 249 A N -1.172 121.617 122.820 -0.052 0.000 1.929 249 A HA -0.034 4.286 4.320 0.000 0.000 0.216 249 A C 2.159 179.679 177.584 -0.106 0.000 1.176 249 A CA 1.739 53.736 52.037 -0.067 0.000 0.628 249 A CB -0.430 18.536 19.000 -0.057 0.000 0.816 249 A HN 0.411 nan 8.150 nan 0.000 0.444 250 M N -0.312 119.216 119.600 -0.119 0.000 2.132 250 M HA -0.092 4.388 4.480 0.000 0.000 0.263 250 M C 2.512 178.717 176.300 -0.159 0.000 1.065 250 M CA 1.525 56.719 55.300 -0.176 0.000 1.122 250 M CB -1.450 31.017 32.600 -0.220 0.000 1.365 250 M HN 0.486 nan 8.290 nan 0.000 0.411 251 A N 0.203 122.952 122.820 -0.119 0.000 1.908 251 A HA -0.037 4.283 4.320 0.000 0.000 0.218 251 A C 2.418 179.941 177.584 -0.102 0.000 1.181 251 A CA 2.155 54.132 52.037 -0.100 0.000 0.627 251 A CB -0.863 18.093 19.000 -0.073 0.000 0.818 251 A HN 0.483 nan 8.150 nan 0.000 0.445 252 A N -0.431 122.326 122.820 -0.105 0.000 1.898 252 A HA -0.131 4.189 4.320 0.000 0.000 0.216 252 A C 2.128 179.628 177.584 -0.140 0.000 1.181 252 A CA 1.749 53.715 52.037 -0.117 0.000 0.620 252 A CB -0.412 18.515 19.000 -0.123 0.000 0.819 252 A HN 0.519 nan 8.150 nan 0.000 0.442 253 K N -0.393 119.911 120.400 -0.159 0.000 2.026 253 K HA -0.105 4.215 4.320 0.000 0.000 0.208 253 K C 2.303 178.819 176.600 -0.141 0.000 1.048 253 K CA 1.176 57.359 56.287 -0.174 0.000 0.929 253 K CB -0.336 32.054 32.500 -0.183 0.000 0.713 253 K HN 0.438 nan 8.250 nan 0.000 0.439 254 A N 2.023 124.762 122.820 -0.136 0.000 1.978 254 A HA -0.197 4.123 4.320 0.000 0.000 0.220 254 A C 1.863 179.395 177.584 -0.087 0.000 1.170 254 A CA 1.596 53.566 52.037 -0.111 0.000 0.636 254 A CB -0.513 18.418 19.000 -0.115 0.000 0.810 254 A HN 0.432 nan 8.150 nan 0.000 0.448 255 R N -1.462 118.985 120.500 -0.088 0.000 2.335 255 R HA 0.362 4.702 4.340 0.000 0.000 0.223 255 R C 1.031 177.286 176.300 -0.075 0.000 0.940 255 R CA 0.742 56.798 56.100 -0.073 0.000 1.086 255 R CB -0.463 29.796 30.300 -0.069 0.000 1.073 255 R HN 0.733 nan 8.270 nan 0.000 0.504 256 G N 0.441 109.189 108.800 -0.086 0.000 2.176 256 G HA2 -0.244 3.716 3.960 0.000 0.000 0.232 256 G HA3 -0.244 3.716 3.960 0.000 0.000 0.232 256 G C 0.070 174.907 174.900 -0.105 0.000 0.986 256 G CA -0.061 44.989 45.100 -0.083 0.000 0.643 256 G HN 0.162 nan 8.290 nan 0.000 0.522 257 V N 3.089 122.924 119.914 -0.132 0.000 2.529 257 V HA 0.345 4.465 4.120 0.000 0.000 0.292 257 V C -1.050 174.912 176.094 -0.220 0.000 1.028 257 V CA -0.431 61.772 62.300 -0.163 0.000 1.074 257 V CB 1.132 32.849 31.823 -0.177 0.000 0.958 257 V HN 0.280 nan 8.190 nan 0.000 0.481 258 P HA 0.324 nan 4.420 nan 0.000 0.252 258 P C -0.589 176.452 177.300 -0.431 0.000 1.727 258 P CA 0.289 63.216 63.100 -0.290 0.000 1.134 258 P CB 0.510 32.130 31.700 -0.134 0.000 1.876 259 I N 3.359 123.570 120.570 -0.599 0.000 2.608 259 I HA 0.492 4.662 4.170 0.000 0.000 0.295 259 I C -1.363 174.289 176.117 -0.774 0.000 1.049 259 I CA -1.353 59.644 61.300 -0.506 0.000 1.063 259 I CB 1.967 39.791 38.000 -0.294 0.000 1.248 259 I HN 0.019 nan 8.210 nan 0.000 0.424 260 Y N 5.934 126.204 120.300 -0.050 0.000 2.562 260 Y HA 0.626 5.176 4.550 0.000 0.000 0.343 260 Y C -0.372 175.399 175.900 -0.215 0.000 1.025 260 Y CA -0.749 57.302 58.100 -0.082 0.000 1.082 260 Y CB 1.862 40.319 38.460 -0.005 0.000 1.264 260 Y HN 0.274 nan 8.280 nan 0.000 0.478 261 I N 1.598 122.124 120.570 -0.073 0.000 2.474 261 I HA 0.396 4.566 4.170 0.000 0.000 0.294 261 I C -0.636 175.331 176.117 -0.250 0.000 1.005 261 I CA -0.775 60.411 61.300 -0.190 0.000 1.113 261 I CB 2.047 40.006 38.000 -0.068 0.000 1.289 261 I HN 0.588 nan 8.210 nan 0.000 0.436 262 E N 4.450 124.446 120.200 -0.340 0.000 2.266 262 E HA 0.623 4.973 4.350 0.000 0.000 0.268 262 E C -1.592 175.000 176.600 -0.013 0.000 0.879 262 E CA -0.419 55.883 56.400 -0.163 0.000 0.762 262 E CB 2.119 31.691 29.700 -0.213 0.000 1.199 262 E HN 0.581 nan 8.360 nan 0.000 0.422 263 S N 1.531 117.298 115.700 0.112 0.000 2.570 263 S HA 0.498 4.968 4.470 0.000 0.000 0.286 263 S C -0.903 173.874 174.600 0.295 0.000 1.099 263 S CA -0.742 57.542 58.200 0.140 0.000 0.913 263 S CB 1.711 64.909 63.200 -0.004 0.000 1.085 263 S HN 0.482 nan 8.310 nan 0.000 0.480 264 V N 1.191 121.287 119.914 0.304 0.000 2.581 264 V HA 0.599 4.719 4.120 0.000 0.000 0.303 264 V C 1.226 177.518 176.094 0.330 0.000 1.041 264 V CA -0.641 61.825 62.300 0.277 0.000 0.907 264 V CB 0.996 32.929 31.823 0.184 0.000 0.994 264 V HN 0.848 nan 8.190 nan 0.000 0.442 265 I N 4.530 125.253 120.570 0.254 0.000 2.181 265 I HA -0.093 4.077 4.170 0.000 0.000 0.247 265 I C -0.221 176.051 176.117 0.258 0.000 1.081 265 I CA 2.338 63.768 61.300 0.217 0.000 1.340 265 I CB -0.740 37.256 38.000 -0.006 0.000 1.036 265 I HN 0.757 nan 8.210 nan 0.000 0.417 266 P HA -0.199 nan 4.420 nan 0.000 0.218 266 P C 1.243 178.542 177.300 -0.001 0.000 1.148 266 P CA 1.849 65.038 63.100 0.148 0.000 0.822 266 P CB -0.474 31.212 31.700 -0.025 0.000 0.784 267 H N -2.607 116.498 119.070 0.059 0.000 2.555 267 H HA 0.094 4.650 4.556 0.000 0.000 0.269 267 H C 1.345 176.556 175.328 -0.195 0.000 0.988 267 H CA 0.345 56.332 56.048 -0.101 0.000 1.178 267 H CB -0.483 29.154 29.762 -0.208 0.000 1.373 267 H HN 0.143 nan 8.280 nan 0.000 0.588 268 F N -0.918 119.012 119.950 -0.034 0.000 2.530 268 F HA 0.108 4.635 4.527 0.000 0.000 0.292 268 F C 1.428 177.303 175.800 0.125 0.000 1.109 268 F CA 0.571 58.461 58.000 -0.183 0.000 1.450 268 F CB 0.466 39.140 39.000 -0.542 0.000 1.114 268 F HN 0.051 nan 8.300 nan 0.000 0.560 269 L N -1.184 120.232 121.223 0.322 0.000 2.749 269 L HA 0.278 4.618 4.340 0.000 0.000 0.242 269 L C 0.001 176.980 176.870 0.183 0.000 1.103 269 L CA 0.137 55.159 54.840 0.303 0.000 0.906 269 L CB 0.333 42.555 42.059 0.271 0.000 1.228 269 L HN -0.120 nan 8.230 nan 0.000 0.517 270 L N -0.046 121.189 121.223 0.019 0.000 2.313 270 L HA 0.513 4.853 4.340 0.000 0.000 0.268 270 L C -1.047 175.748 176.870 -0.125 0.000 1.010 270 L CA -0.728 53.930 54.840 -0.304 0.000 0.814 270 L CB 1.789 43.505 42.059 -0.572 0.000 1.304 270 L HN 0.056 nan 8.230 nan 0.000 0.441 271 D N -2.246 118.093 120.400 -0.102 0.000 2.610 271 D HA 0.248 4.888 4.640 0.000 0.000 0.271 271 D C 0.279 176.639 176.300 0.100 0.000 1.174 271 D CA -0.904 53.132 54.000 0.061 0.000 0.949 271 D CB 1.212 42.082 40.800 0.116 0.000 1.430 271 D HN 0.527 nan 8.370 nan 0.000 0.467 272 K N -0.838 119.606 120.400 0.074 0.000 2.160 272 K HA -0.250 4.070 4.320 0.000 0.000 0.206 272 K C 1.586 178.217 176.600 0.052 0.000 1.047 272 K CA 2.098 58.417 56.287 0.053 0.000 0.930 272 K CB -1.006 31.499 32.500 0.008 0.000 0.720 272 K HN 0.575 nan 8.250 nan 0.000 0.450 273 T N -1.484 113.107 114.554 0.062 0.000 2.833 273 T HA -0.194 4.156 4.350 0.000 0.000 0.269 273 T C 1.685 176.372 174.700 -0.022 0.000 1.054 273 T CA 0.942 63.039 62.100 -0.004 0.000 1.135 273 T CB -0.565 68.279 68.868 -0.039 0.000 0.869 273 T HN 0.289 nan 8.240 nan 0.000 0.466 274 Y N 2.114 122.320 120.300 -0.156 0.000 2.256 274 Y HA 0.180 4.730 4.550 0.000 0.000 0.288 274 Y C 2.840 178.692 175.900 -0.081 0.000 1.155 274 Y CA 0.593 58.535 58.100 -0.263 0.000 1.203 274 Y CB -0.703 37.362 38.460 -0.658 0.000 0.980 274 Y HN 0.391 nan 8.280 nan 0.000 0.530 275 A N -0.449 122.451 122.820 0.134 0.000 2.251 275 A HA 0.048 4.368 4.320 0.000 0.000 0.209 275 A C 1.293 178.881 177.584 0.006 0.000 1.187 275 A CA 0.411 52.513 52.037 0.109 0.000 0.823 275 A CB -0.392 18.673 19.000 0.109 0.000 0.846 275 A HN 0.492 nan 8.150 nan 0.000 0.486 276 E N -0.719 119.462 120.200 -0.032 0.000 2.548 276 E HA 0.116 4.466 4.350 0.000 0.000 0.206 276 E C 1.067 177.623 176.600 -0.074 0.000 1.005 276 E CA -0.275 56.071 56.400 -0.090 0.000 0.951 276 E CB 0.319 29.946 29.700 -0.122 0.000 1.035 276 E HN 0.475 nan 8.360 nan 0.000 0.470 277 R N 0.862 121.335 120.500 -0.045 0.000 2.275 277 R HA 0.084 4.424 4.340 0.000 0.000 0.199 277 R C 0.797 177.081 176.300 -0.026 0.000 0.989 277 R CA 0.523 56.596 56.100 -0.045 0.000 1.016 277 R CB 0.230 30.508 30.300 -0.037 0.000 0.918 277 R HN 0.146 nan 8.270 nan 0.000 0.473 278 G N 0.213 109.002 108.800 -0.018 0.000 2.731 278 G HA2 0.061 4.021 3.960 0.000 0.000 0.686 278 G HA3 0.061 4.021 3.960 0.000 0.000 0.686 278 G C 0.263 175.161 174.900 -0.002 0.000 1.395 278 G CA -0.446 44.649 45.100 -0.009 0.000 0.870 278 G HN 0.591 nan 8.290 nan 0.000 0.591 279 G N -0.716 108.085 108.800 0.001 0.000 2.645 279 G HA2 0.076 4.036 3.960 0.000 0.000 0.239 279 G HA3 0.076 4.036 3.960 0.000 0.000 0.239 279 G C 1.378 176.264 174.900 -0.023 0.000 1.331 279 G CA 1.281 46.376 45.100 -0.007 0.000 0.890 279 G HN 2.286 nan 8.290 nan 0.000 0.572 280 V N 0.404 120.293 119.914 -0.042 0.000 2.626 280 V HA -0.036 4.084 4.120 0.000 0.000 0.252 280 V C 2.634 178.661 176.094 -0.111 0.000 1.067 280 V CA 3.212 65.463 62.300 -0.082 0.000 1.081 280 V CB -0.277 31.495 31.823 -0.085 0.000 0.686 280 V HN 0.864 nan 8.190 nan 0.000 0.468 281 E N 0.954 121.119 120.200 -0.058 0.000 2.077 281 E HA -0.141 4.209 4.350 0.000 0.000 0.193 281 E C 2.075 178.707 176.600 0.053 0.000 0.989 281 E CA 1.982 58.370 56.400 -0.020 0.000 0.800 281 E CB -0.570 29.145 29.700 0.026 0.000 0.746 281 E HN 0.638 nan 8.360 nan 0.000 0.452 282 A N 0.055 122.908 122.820 0.055 0.000 1.929 282 A HA -0.066 4.254 4.320 0.000 0.000 0.216 282 A C 2.247 179.868 177.584 0.062 0.000 1.176 282 A CA 1.427 53.534 52.037 0.116 0.000 0.628 282 A CB -0.476 18.555 19.000 0.051 0.000 0.816 282 A HN 0.337 nan 8.150 nan 0.000 0.444 283 M N -0.449 119.127 119.600 -0.041 0.000 2.358 283 M HA -0.143 4.337 4.480 0.000 0.000 0.264 283 M C 1.749 177.938 176.300 -0.186 0.000 1.064 283 M CA 1.245 56.488 55.300 -0.095 0.000 1.093 283 M CB -0.274 32.260 32.600 -0.110 0.000 1.401 283 M HN 0.317 nan 8.290 nan 0.000 0.440 284 K N -0.494 119.693 120.400 -0.354 0.000 2.283 284 K HA -0.122 4.198 4.320 0.000 0.000 0.202 284 K C 0.418 176.680 176.600 -0.563 0.000 1.048 284 K CA 1.006 56.864 56.287 -0.714 0.000 0.948 284 K CB 0.087 31.845 32.500 -1.236 0.000 0.742 284 K HN 0.372 nan 8.250 nan 0.000 0.458 285 Y N 0.244 120.531 120.300 -0.021 0.000 2.658 285 Y HA 0.196 4.746 4.550 0.000 0.000 0.276 285 Y C 0.119 176.023 175.900 0.007 0.000 1.167 285 Y CA -0.543 57.561 58.100 0.007 0.000 1.230 285 Y CB 0.423 38.907 38.460 0.041 0.000 1.144 285 Y HN -0.142 nan 8.280 nan 0.000 0.529 286 I N 3.499 124.101 120.570 0.053 0.000 2.312 286 I HA 0.280 4.450 4.170 0.000 0.000 0.291 286 I C 0.106 176.234 176.117 0.019 0.000 1.031 286 I CA -0.179 61.107 61.300 -0.023 0.000 1.293 286 I CB -0.113 37.779 38.000 -0.180 0.000 1.403 286 I HN 0.320 nan 8.210 nan 0.000 0.484 287 M N 4.115 123.788 119.600 0.122 0.000 2.843 287 M HA 0.663 5.143 4.480 0.000 0.000 0.273 287 M C -1.221 175.297 176.300 0.364 0.000 1.286 287 M CA -0.717 54.704 55.300 0.202 0.000 0.807 287 M CB 2.565 35.239 32.600 0.123 0.000 1.684 287 M HN 0.143 nan 8.290 nan 0.000 0.458 288 S N 1.027 116.917 115.700 0.317 0.000 2.614 288 S HA 0.675 5.145 4.470 0.000 0.000 0.288 288 S C -2.751 171.837 174.600 -0.020 0.000 1.137 288 S CA -0.987 57.386 58.200 0.289 0.000 0.992 288 S CB 1.938 65.428 63.200 0.484 0.000 1.026 288 S HN 0.493 nan 8.310 nan 0.000 0.486 289 P HA 0.263 nan 4.420 nan 0.000 0.269 289 P C -2.565 174.821 177.300 0.143 0.000 1.215 289 P CA -1.058 62.005 63.100 -0.061 0.000 0.780 289 P CB -0.269 31.305 31.700 -0.210 0.000 0.898 290 P HA 0.039 nan 4.420 nan 0.000 0.270 290 P C -0.286 177.151 177.300 0.228 0.000 1.227 290 P CA 0.121 63.333 63.100 0.186 0.000 0.788 290 P CB 0.322 32.040 31.700 0.029 0.000 0.926 291 L N 1.833 123.174 121.223 0.196 0.000 2.456 291 L HA 0.145 4.485 4.340 0.000 0.000 0.272 291 L C 1.364 178.298 176.870 0.107 0.000 1.189 291 L CA 0.055 54.998 54.840 0.172 0.000 0.846 291 L CB 0.056 42.160 42.059 0.075 0.000 1.111 291 L HN 0.343 nan 8.230 nan 0.000 0.475 292 R N 1.007 121.559 120.500 0.086 0.000 2.843 292 R HA 0.269 4.609 4.340 0.000 0.000 0.232 292 R C -0.651 175.662 176.300 0.021 0.000 1.305 292 R CA -0.959 55.152 56.100 0.018 0.000 1.096 292 R CB 0.368 30.648 30.300 -0.034 0.000 1.455 292 R HN 0.552 nan 8.270 nan 0.000 0.520 293 D N 1.738 122.139 120.400 0.002 0.000 2.455 293 D HA -0.066 4.574 4.640 0.000 0.000 0.241 293 D C 0.799 177.114 176.300 0.025 0.000 1.138 293 D CA 0.218 54.224 54.000 0.010 0.000 0.877 293 D CB 0.990 41.789 40.800 -0.002 0.000 1.187 293 D HN 0.440 nan 8.370 nan 0.000 0.451 294 K N 4.141 124.567 120.400 0.044 0.000 2.360 294 K HA -0.201 4.119 4.320 0.000 0.000 0.201 294 K C 1.761 178.399 176.600 0.063 0.000 1.046 294 K CA 0.956 57.283 56.287 0.066 0.000 0.940 294 K CB -0.161 32.389 32.500 0.083 0.000 0.748 294 K HN 0.422 nan 8.250 nan 0.000 0.465 295 R N 0.820 121.346 120.500 0.042 0.000 2.200 295 R HA -0.073 4.267 4.340 0.000 0.000 0.234 295 R C 1.098 177.422 176.300 0.040 0.000 1.127 295 R CA 1.453 57.578 56.100 0.042 0.000 0.989 295 R CB -0.588 29.727 30.300 0.026 0.000 0.869 295 R HN 0.282 nan 8.270 nan 0.000 0.459 296 N N 1.204 119.916 118.700 0.020 0.000 2.409 296 N HA -0.094 4.646 4.740 0.000 0.000 0.179 296 N C 1.522 177.027 175.510 -0.007 0.000 1.032 296 N CA 0.937 53.980 53.050 -0.012 0.000 0.898 296 N CB 0.012 38.464 38.487 -0.059 0.000 0.971 296 N HN 0.523 nan 8.380 nan 0.000 0.441 297 Q N 1.044 120.879 119.800 0.057 0.000 2.084 297 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 297 Q C 1.992 178.165 176.000 0.288 0.000 0.978 297 Q CA 1.155 57.038 55.803 0.134 0.000 0.844 297 Q CB -0.076 28.823 28.738 0.268 0.000 0.898 297 Q HN 0.300 nan 8.270 nan 0.000 0.426 298 K N 0.750 121.305 120.400 0.257 0.000 2.057 298 K HA -0.141 4.179 4.320 0.000 0.000 0.207 298 K C 2.030 178.759 176.600 0.216 0.000 1.049 298 K CA 1.094 57.545 56.287 0.273 0.000 0.931 298 K CB 0.037 32.635 32.500 0.163 0.000 0.714 298 K HN 0.013 nan 8.250 nan 0.000 0.440 299 V N 1.930 121.916 119.914 0.120 0.000 2.287 299 V HA -0.285 3.835 4.120 0.000 0.000 0.248 299 V C 2.349 178.486 176.094 0.070 0.000 1.053 299 V CA 1.762 64.112 62.300 0.083 0.000 1.027 299 V CB -0.390 31.452 31.823 0.032 0.000 0.646 299 V HN 0.336 nan 8.190 nan 0.000 0.447 300 L N -2.028 119.179 121.223 -0.027 0.000 2.056 300 L HA -0.179 4.161 4.340 0.000 0.000 0.207 300 L C 2.447 179.368 176.870 0.084 0.000 1.078 300 L CA 1.947 56.695 54.840 -0.152 0.000 0.749 300 L CB -0.575 41.095 42.059 -0.648 0.000 0.901 300 L HN 0.376 nan 8.230 nan 0.000 0.433 301 W N 0.787 122.227 121.300 0.233 0.000 2.355 301 W HA -0.208 4.452 4.660 0.000 0.000 0.309 301 W C 2.452 179.053 176.519 0.136 0.000 1.206 301 W CA 0.825 58.331 57.345 0.270 0.000 1.284 301 W CB -0.254 29.329 29.460 0.205 0.000 1.145 301 W HN 0.164 nan 8.180 nan 0.000 0.502 302 D N -0.111 120.479 120.400 0.315 0.000 2.117 302 D HA -0.172 4.468 4.640 0.000 0.000 0.197 302 D C 2.187 178.516 176.300 0.049 0.000 0.987 302 D CA 1.862 55.955 54.000 0.154 0.000 0.829 302 D CB -0.923 39.950 40.800 0.122 0.000 0.961 302 D HN 0.130 nan 8.370 nan 0.000 0.460 303 A N 0.583 123.460 122.820 0.095 0.000 1.933 303 A HA -0.126 4.194 4.320 0.000 0.000 0.218 303 A C 2.165 179.753 177.584 0.008 0.000 1.175 303 A CA 0.882 52.959 52.037 0.066 0.000 0.628 303 A CB -0.595 18.534 19.000 0.216 0.000 0.814 303 A HN 0.231 nan 8.150 nan 0.000 0.444 304 L N -0.338 120.957 121.223 0.120 0.000 2.056 304 L HA 0.002 4.342 4.340 0.000 0.000 0.207 304 L C 2.681 179.592 176.870 0.068 0.000 1.078 304 L CA 2.063 56.985 54.840 0.136 0.000 0.749 304 L CB -0.697 41.498 42.059 0.226 0.000 0.901 304 L HN 0.320 nan 8.230 nan 0.000 0.433 305 A N -1.376 121.489 122.820 0.075 0.000 1.940 305 A HA -0.202 4.118 4.320 0.000 0.000 0.219 305 A C 2.078 179.614 177.584 -0.081 0.000 1.176 305 A CA 1.551 53.605 52.037 0.030 0.000 0.631 305 A CB -0.451 18.578 19.000 0.047 0.000 0.814 305 A HN 0.595 nan 8.150 nan 0.000 0.446 306 Q N -1.627 118.020 119.800 -0.255 0.000 2.360 306 Q HA 0.177 4.517 4.340 0.000 0.000 0.202 306 Q C 1.150 176.932 176.000 -0.365 0.000 0.915 306 Q CA 0.713 56.249 55.803 -0.445 0.000 0.943 306 Q CB 0.288 28.437 28.738 -0.981 0.000 1.064 306 Q HN 0.955 nan 8.270 nan 0.000 0.511 307 G N 0.600 109.302 108.800 -0.163 0.000 2.148 307 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 307 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 307 G C 0.480 175.492 174.900 0.187 0.000 0.981 307 G CA 0.324 45.437 45.100 0.021 0.000 0.670 307 G HN 0.313 nan 8.290 nan 0.000 0.528 308 F N 0.242 120.225 119.950 0.055 0.000 2.186 308 F HA 0.319 4.846 4.527 0.000 0.000 0.299 308 F C 1.983 177.801 175.800 0.031 0.000 1.090 308 F CA -0.184 57.837 58.000 0.034 0.000 1.307 308 F CB -0.307 38.709 39.000 0.025 0.000 1.019 308 F HN 0.204 nan 8.300 nan 0.000 0.489 309 I N 1.113 121.820 120.570 0.229 0.000 2.325 309 I HA 0.045 4.215 4.170 0.000 0.000 0.291 309 I C 0.954 177.148 176.117 0.128 0.000 1.019 309 I CA -0.217 61.169 61.300 0.144 0.000 1.302 309 I CB 1.140 39.226 38.000 0.143 0.000 1.401 309 I HN 0.017 nan 8.210 nan 0.000 0.485 310 D N 3.488 123.953 120.400 0.108 0.000 2.120 310 D HA -0.033 4.607 4.640 0.000 0.000 0.202 310 D C 0.840 177.198 176.300 0.097 0.000 0.972 310 D CA 1.371 55.436 54.000 0.108 0.000 0.837 310 D CB 0.367 41.248 40.800 0.135 0.000 0.989 310 D HN 0.627 nan 8.370 nan 0.000 0.469 311 T N -1.876 112.746 114.554 0.113 0.000 2.901 311 T HA 0.586 4.936 4.350 0.000 0.000 0.293 311 T C -0.588 174.202 174.700 0.151 0.000 1.084 311 T CA -0.862 61.325 62.100 0.146 0.000 1.008 311 T CB 2.664 71.689 68.868 0.262 0.000 1.170 311 T HN -0.225 nan 8.240 nan 0.000 0.509 312 V N 1.256 121.247 119.914 0.129 0.000 2.483 312 V HA 0.786 4.906 4.120 0.000 0.000 0.297 312 V C 0.681 176.856 176.094 0.134 0.000 1.027 312 V CA -0.204 62.169 62.300 0.121 0.000 0.855 312 V CB 1.161 32.973 31.823 -0.019 0.000 0.995 312 V HN 1.331 nan 8.190 nan 0.000 0.424 313 G N 2.491 111.400 108.800 0.182 0.000 3.209 313 G HA2 0.626 4.586 3.960 0.000 0.000 0.236 313 G HA3 0.626 4.586 3.960 0.000 0.000 0.236 313 G C 0.594 175.572 174.900 0.130 0.000 1.329 313 G CA 0.400 45.606 45.100 0.178 0.000 1.015 313 G HN 0.667 nan 8.290 nan 0.000 0.571 314 T N -4.204 110.411 114.554 0.103 0.000 2.989 314 T HA 0.185 4.535 4.350 0.000 0.000 0.250 314 T C 0.695 175.412 174.700 0.028 0.000 0.981 314 T CA 1.256 63.408 62.100 0.087 0.000 0.980 314 T CB 0.192 69.125 68.868 0.109 0.000 1.133 314 T HN 0.712 nan 8.240 nan 0.000 0.489 315 D N 1.402 121.735 120.400 -0.111 0.000 2.746 315 D HA -0.214 4.426 4.640 0.000 0.000 0.236 315 D C -0.240 176.110 176.300 0.083 0.000 1.129 315 D CA 0.530 54.359 54.000 -0.284 0.000 0.691 315 D CB -2.457 38.186 40.800 -0.261 0.000 1.077 315 D HN 0.837 nan 8.370 nan 0.000 0.432 316 H N 0.349 119.437 119.070 0.031 0.000 3.187 316 H HA 0.260 4.816 4.556 0.000 0.000 0.286 316 H C -0.421 174.958 175.328 0.085 0.000 0.944 316 H CA 1.032 57.102 56.048 0.037 0.000 1.429 316 H CB 0.123 29.882 29.762 -0.005 0.000 1.483 316 H HN 0.277 nan 8.280 nan 0.000 0.555 317 C N 10.325 129.410 119.300 -0.358 0.000 3.362 317 C HA 0.314 4.774 4.460 0.000 0.000 0.276 317 C C -2.800 171.861 174.990 -0.548 0.000 1.102 317 C CA -1.380 57.415 59.018 -0.372 0.000 1.361 317 C CB -0.122 27.551 27.740 -0.111 0.000 1.822 317 C HN 0.772 nan 8.230 nan 0.000 0.538 318 P HA 0.435 nan 4.420 nan 0.000 0.281 318 P C -0.998 175.946 177.300 -0.595 0.000 1.252 318 P CA 0.302 63.078 63.100 -0.539 0.000 0.778 318 P CB 0.946 32.387 31.700 -0.431 0.000 0.895 319 F N 0.625 120.560 119.950 -0.024 0.000 2.613 319 F HA 0.297 4.824 4.527 0.000 0.000 0.310 319 F C 0.455 176.334 175.800 0.132 0.000 1.085 319 F CA -0.600 57.434 58.000 0.057 0.000 0.945 319 F CB 1.518 40.559 39.000 0.068 0.000 1.298 319 F HN 0.163 nan 8.300 nan 0.000 0.455 320 D N 0.236 120.831 120.400 0.325 0.000 2.283 320 D HA 0.163 4.803 4.640 0.000 0.000 0.248 320 D C 1.229 177.643 176.300 0.190 0.000 1.072 320 D CA 0.269 54.410 54.000 0.236 0.000 0.929 320 D CB 1.683 42.573 40.800 0.149 0.000 1.182 320 D HN 0.735 nan 8.370 nan 0.000 0.433 321 T N -1.416 113.216 114.554 0.130 0.000 2.803 321 T HA -0.240 4.110 4.350 0.000 0.000 0.269 321 T C 1.449 176.142 174.700 -0.011 0.000 1.052 321 T CA 1.317 63.408 62.100 -0.014 0.000 1.136 321 T CB -0.056 68.779 68.868 -0.056 0.000 0.864 321 T HN 0.528 nan 8.240 nan 0.000 0.467 322 E N 1.175 121.389 120.200 0.023 0.000 2.077 322 E HA -0.233 4.117 4.350 0.000 0.000 0.193 322 E C 2.448 179.045 176.600 -0.004 0.000 0.989 322 E CA 1.272 57.678 56.400 0.010 0.000 0.800 322 E CB -0.191 29.525 29.700 0.028 0.000 0.746 322 E HN 0.703 nan 8.360 nan 0.000 0.452 323 Q N -0.140 119.672 119.800 0.021 0.000 2.119 323 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 323 Q C 2.200 178.128 176.000 -0.120 0.000 0.972 323 Q CA 0.902 56.691 55.803 -0.025 0.000 0.847 323 Q CB 0.077 28.849 28.738 0.057 0.000 0.903 323 Q HN 0.049 nan 8.270 nan 0.000 0.433 324 K N 0.827 121.169 120.400 -0.096 0.000 2.103 324 K HA -0.105 4.215 4.320 0.000 0.000 0.207 324 K C 1.887 178.412 176.600 -0.125 0.000 1.048 324 K CA 0.917 57.118 56.287 -0.143 0.000 0.930 324 K CB -0.249 32.175 32.500 -0.127 0.000 0.716 324 K HN 0.288 nan 8.250 nan 0.000 0.444 325 L N 1.027 122.196 121.223 -0.090 0.000 2.549 325 L HA -0.073 4.267 4.340 0.000 0.000 0.229 325 L C 1.986 178.809 176.870 -0.078 0.000 1.158 325 L CA 0.169 54.966 54.840 -0.072 0.000 0.842 325 L CB -0.369 41.659 42.059 -0.051 0.000 0.952 325 L HN 0.098 nan 8.230 nan 0.000 0.452 326 L N -0.296 120.865 121.223 -0.104 0.000 2.450 326 L HA -0.111 4.229 4.340 0.000 0.000 0.224 326 L C 1.700 178.499 176.870 -0.120 0.000 1.149 326 L CA 0.923 55.695 54.840 -0.114 0.000 0.816 326 L CB -0.481 41.487 42.059 -0.151 0.000 0.932 326 L HN 0.329 nan 8.230 nan 0.000 0.449 327 G N -0.302 108.429 108.800 -0.115 0.000 4.044 327 G HA2 0.088 4.048 3.960 0.000 0.000 0.297 327 G HA3 0.088 4.048 3.960 0.000 0.000 0.297 327 G C 1.158 176.028 174.900 -0.050 0.000 1.101 327 G CA -0.293 44.748 45.100 -0.099 0.000 0.884 327 G HN 0.364 nan 8.290 nan 0.000 0.538 328 K N -0.184 120.189 120.400 -0.044 0.000 2.283 328 K HA 0.057 4.377 4.320 0.000 0.000 0.202 328 K C 1.410 178.007 176.600 -0.004 0.000 1.048 328 K CA 0.937 57.213 56.287 -0.018 0.000 0.948 328 K CB 0.187 32.673 32.500 -0.023 0.000 0.742 328 K HN 0.126 nan 8.250 nan 0.000 0.458 329 E N 0.788 120.974 120.200 -0.023 0.000 2.102 329 E HA 0.099 4.449 4.350 0.000 0.000 0.190 329 E C 0.223 176.813 176.600 -0.016 0.000 0.971 329 E CA 0.787 57.174 56.400 -0.021 0.000 0.821 329 E CB 0.472 30.146 29.700 -0.043 0.000 0.777 329 E HN 0.413 nan 8.360 nan 0.000 0.460 330 A N 0.625 123.417 122.820 -0.046 0.000 2.427 330 A HA 0.399 4.719 4.320 0.000 0.000 0.298 330 A C 0.237 177.765 177.584 -0.095 0.000 1.036 330 A CA -0.721 51.263 52.037 -0.089 0.000 0.701 330 A CB 0.308 19.189 19.000 -0.199 0.000 1.250 330 A HN 0.129 nan 8.150 nan 0.000 0.412 331 F N 1.747 121.713 119.950 0.026 0.000 2.250 331 F HA -0.135 4.392 4.527 0.000 0.000 0.301 331 F C 1.981 177.781 175.800 -0.001 0.000 1.077 331 F CA 1.895 59.910 58.000 0.026 0.000 1.348 331 F CB -1.196 37.874 39.000 0.116 0.000 1.040 331 F HN 0.477 nan 8.300 nan 0.000 0.509 332 T N -2.019 112.151 114.554 -0.640 0.000 3.007 332 T HA 0.142 4.492 4.350 0.000 0.000 0.270 332 T C 1.670 176.223 174.700 -0.244 0.000 1.107 332 T CA 0.706 62.562 62.100 -0.406 0.000 1.118 332 T CB -0.561 68.007 68.868 -0.501 0.000 0.889 332 T HN 0.444 nan 8.240 nan 0.000 0.506 333 A N 0.617 123.299 122.820 -0.229 0.000 2.348 333 A HA 0.511 4.831 4.320 0.000 0.000 0.224 333 A C 0.811 178.257 177.584 -0.229 0.000 1.227 333 A CA -0.522 51.377 52.037 -0.230 0.000 0.885 333 A CB -0.270 18.610 19.000 -0.199 0.000 0.933 333 A HN 0.610 nan 8.150 nan 0.000 0.506 334 I N 2.884 123.345 120.570 -0.181 0.000 2.436 334 I HA 0.153 4.323 4.170 0.000 0.000 0.289 334 I C -2.087 173.861 176.117 -0.282 0.000 1.083 334 I CA -1.943 59.237 61.300 -0.199 0.000 1.372 334 I CB 0.989 38.912 38.000 -0.128 0.000 1.408 334 I HN 0.102 nan 8.210 nan 0.000 0.516 335 P HA -0.006 nan 4.420 nan 0.000 0.262 335 P C -0.904 176.207 177.300 -0.314 0.000 1.199 335 P CA 0.159 62.892 63.100 -0.611 0.000 0.763 335 P CB 0.157 31.074 31.700 -1.305 0.000 0.790 336 N N 1.987 120.690 118.700 0.004 0.000 2.497 336 N HA 0.450 5.190 4.740 0.000 0.000 0.268 336 N C 0.465 176.198 175.510 0.372 0.000 1.171 336 N CA 0.053 53.223 53.050 0.200 0.000 0.948 336 N CB 0.479 39.177 38.487 0.352 0.000 1.069 336 N HN 0.607 nan 8.380 nan 0.000 0.460 337 G N 1.335 110.305 108.800 0.283 0.000 2.343 337 G HA2 0.226 4.186 3.960 0.000 0.000 0.298 337 G HA3 0.226 4.186 3.960 0.000 0.000 0.298 337 G C -1.556 173.454 174.900 0.183 0.000 1.644 337 G CA -0.840 44.419 45.100 0.264 0.000 0.958 337 G HN 0.409 nan 8.290 nan 0.000 0.702 338 I N 2.120 122.730 120.570 0.066 0.000 2.686 338 I HA 0.495 4.665 4.170 0.000 0.000 0.295 338 I C -2.266 173.805 176.117 -0.076 0.000 1.114 338 I CA -2.351 58.948 61.300 -0.002 0.000 1.038 338 I CB 3.495 41.482 38.000 -0.022 0.000 1.238 338 I HN 0.305 nan 8.210 nan 0.000 0.420 339 P HA 0.374 nan 4.420 nan 0.000 0.286 339 P C -0.403 177.010 177.300 0.189 0.000 1.261 339 P CA -0.252 62.813 63.100 -0.059 0.000 0.821 339 P CB 2.357 33.947 31.700 -0.182 0.000 1.013 340 A N 2.426 125.500 122.820 0.424 0.000 2.577 340 A HA 0.057 4.377 4.320 0.000 0.000 0.195 340 A C 1.421 179.057 177.584 0.085 0.000 1.407 340 A CA -0.112 52.090 52.037 0.277 0.000 1.056 340 A CB -1.152 18.040 19.000 0.320 0.000 1.165 340 A HN 0.461 nan 8.150 nan 0.000 0.472 341 I N 0.395 120.897 120.570 -0.113 0.000 2.399 341 I HA -0.247 3.923 4.170 0.000 0.000 0.254 341 I C 1.915 177.928 176.117 -0.172 0.000 1.146 341 I CA 2.250 63.362 61.300 -0.313 0.000 1.412 341 I CB 0.162 37.659 38.000 -0.839 0.000 1.076 341 I HN 0.602 nan 8.210 nan 0.000 0.432 342 E N -0.107 120.021 120.200 -0.119 0.000 2.318 342 E HA -0.144 4.206 4.350 0.000 0.000 0.193 342 E C 1.003 177.601 176.600 -0.004 0.000 0.998 342 E CA 0.687 57.059 56.400 -0.047 0.000 0.859 342 E CB 0.244 29.937 29.700 -0.012 0.000 0.812 342 E HN 0.545 nan 8.360 nan 0.000 0.492 343 D N -0.123 120.274 120.400 -0.005 0.000 2.389 343 D HA -0.023 4.617 4.640 0.000 0.000 0.206 343 D C 1.642 177.884 176.300 -0.096 0.000 1.055 343 D CA -0.084 53.895 54.000 -0.034 0.000 0.856 343 D CB 0.058 40.823 40.800 -0.059 0.000 0.957 343 D HN 0.102 nan 8.370 nan 0.000 0.509 344 R N 1.495 121.943 120.500 -0.088 0.000 2.122 344 R HA -0.179 4.161 4.340 0.000 0.000 0.236 344 R C 1.973 178.215 176.300 -0.097 0.000 1.129 344 R CA 1.752 57.792 56.100 -0.101 0.000 0.925 344 R CB -0.424 29.838 30.300 -0.062 0.000 0.850 344 R HN -0.062 nan 8.270 nan 0.000 0.431 345 V N 1.929 121.770 119.914 -0.122 0.000 2.255 345 V HA -0.296 3.824 4.120 0.000 0.000 0.247 345 V C 2.073 178.162 176.094 -0.010 0.000 1.051 345 V CA 2.214 64.392 62.300 -0.204 0.000 1.018 345 V CB -0.759 30.826 31.823 -0.397 0.000 0.641 345 V HN 0.467 nan 8.190 nan 0.000 0.445 346 N N 0.104 118.853 118.700 0.082 0.000 2.166 346 N HA -0.104 4.636 4.740 0.000 0.000 0.186 346 N C 1.808 177.421 175.510 0.172 0.000 1.019 346 N CA 1.335 54.510 53.050 0.208 0.000 0.856 346 N CB -0.403 38.204 38.487 0.200 0.000 0.993 346 N HN 0.405 nan 8.380 nan 0.000 0.426 347 L N 0.101 121.374 121.223 0.084 0.000 2.056 347 L HA -0.110 4.230 4.340 0.000 0.000 0.207 347 L C 2.232 179.217 176.870 0.192 0.000 1.078 347 L CA 0.557 55.479 54.840 0.138 0.000 0.749 347 L CB -0.328 41.653 42.059 -0.131 0.000 0.901 347 L HN 0.110 nan 8.230 nan 0.000 0.433 348 L N -1.045 120.236 121.223 0.096 0.000 2.056 348 L HA -0.259 4.081 4.340 0.000 0.000 0.207 348 L C 2.424 179.297 176.870 0.004 0.000 1.078 348 L CA 1.752 56.665 54.840 0.122 0.000 0.749 348 L CB -0.719 41.407 42.059 0.112 0.000 0.901 348 L HN 0.206 nan 8.230 nan 0.000 0.433 349 Y N -0.251 119.896 120.300 -0.254 0.000 2.145 349 Y HA -0.240 4.310 4.550 0.000 0.000 0.286 349 Y C 2.356 178.050 175.900 -0.343 0.000 1.145 349 Y CA 2.364 60.085 58.100 -0.631 0.000 1.148 349 Y CB -0.702 37.419 38.460 -0.566 0.000 0.981 349 Y HN 0.188 nan 8.280 nan 0.000 0.507 350 T N -0.210 114.196 114.554 -0.246 0.000 2.614 350 T HA -0.220 4.130 4.350 0.000 0.000 0.263 350 T C 1.415 175.734 174.700 -0.635 0.000 1.055 350 T CA 2.138 63.961 62.100 -0.461 0.000 1.162 350 T CB -0.729 67.869 68.868 -0.450 0.000 0.863 350 T HN 0.401 nan 8.240 nan 0.000 0.414 351 Y N 0.878 121.102 120.300 -0.126 0.000 2.561 351 Y HA 0.270 4.820 4.550 0.000 0.000 0.291 351 Y C 2.379 177.978 175.900 -0.503 0.000 1.141 351 Y CA 0.141 58.110 58.100 -0.218 0.000 1.303 351 Y CB -0.446 38.001 38.460 -0.022 0.000 1.015 351 Y HN 0.276 nan 8.280 nan 0.000 0.547 352 G N -1.029 107.607 108.800 -0.273 0.000 2.692 352 G HA2 -0.023 3.937 3.960 0.000 0.000 0.209 352 G HA3 -0.023 3.937 3.960 0.000 0.000 0.209 352 G C 1.488 176.195 174.900 -0.321 0.000 1.166 352 G CA 0.698 45.633 45.100 -0.275 0.000 0.844 352 G HN 0.140 nan 8.290 nan 0.000 0.596 353 V N 0.788 120.423 119.914 -0.464 0.000 2.300 353 V HA -0.060 4.060 4.120 0.000 0.000 0.241 353 V C 2.938 178.733 176.094 -0.499 0.000 1.034 353 V CA 2.118 64.114 62.300 -0.507 0.000 1.021 353 V CB -0.296 31.084 31.823 -0.738 0.000 0.662 353 V HN 0.424 nan 8.190 nan 0.000 0.458 354 S N 0.112 115.387 115.700 -0.708 0.000 2.356 354 S HA -0.171 4.299 4.470 0.000 0.000 0.223 354 S C 1.891 176.298 174.600 -0.321 0.000 1.032 354 S CA 1.687 59.592 58.200 -0.491 0.000 1.005 354 S CB -0.130 62.750 63.200 -0.532 0.000 0.867 354 S HN 0.604 nan 8.310 nan 0.000 0.449 355 R N -0.128 120.165 120.500 -0.346 0.000 2.508 355 R HA 0.328 4.668 4.340 0.000 0.000 0.300 355 R C 0.814 176.968 176.300 -0.244 0.000 0.970 355 R CA 0.200 56.148 56.100 -0.252 0.000 1.102 355 R CB 1.003 31.159 30.300 -0.240 0.000 1.246 355 R HN 0.383 nan 8.270 nan 0.000 0.539 356 G N 0.076 108.699 108.800 -0.295 0.000 3.209 356 G HA2 0.267 4.227 3.960 0.000 0.000 0.236 356 G HA3 0.267 4.227 3.960 0.000 0.000 0.236 356 G C 0.011 174.786 174.900 -0.209 0.000 1.329 356 G CA -0.649 44.266 45.100 -0.308 0.000 1.015 356 G HN 0.025 nan 8.290 nan 0.000 0.571 357 R N -0.976 119.421 120.500 -0.172 0.000 2.393 357 R HA 0.204 4.544 4.340 0.000 0.000 0.244 357 R C -0.033 176.240 176.300 -0.046 0.000 0.920 357 R CA -0.437 55.611 56.100 -0.086 0.000 1.076 357 R CB 0.187 30.457 30.300 -0.049 0.000 1.119 357 R HN 0.201 nan 8.270 nan 0.000 0.524 358 L N 2.496 123.685 121.223 -0.057 0.000 2.418 358 L HA 0.069 4.409 4.340 0.000 0.000 0.274 358 L C -0.103 176.759 176.870 -0.013 0.000 1.135 358 L CA -0.129 54.719 54.840 0.013 0.000 0.870 358 L CB 0.482 42.581 42.059 0.067 0.000 1.154 358 L HN 0.011 nan 8.230 nan 0.000 0.462 359 D N 3.361 123.780 120.400 0.030 0.000 2.443 359 D HA -0.071 4.569 4.640 0.000 0.000 0.239 359 D C 1.363 177.689 176.300 0.043 0.000 1.136 359 D CA 0.327 54.349 54.000 0.038 0.000 0.879 359 D CB 0.646 41.497 40.800 0.085 0.000 1.195 359 D HN 0.656 nan 8.370 nan 0.000 0.443 360 I N 3.118 123.667 120.570 -0.036 0.000 2.454 360 I HA -0.248 3.922 4.170 0.000 0.000 0.254 360 I C 1.316 177.430 176.117 -0.005 0.000 1.156 360 I CA 0.979 62.251 61.300 -0.046 0.000 1.433 360 I CB -0.059 37.840 38.000 -0.168 0.000 1.082 360 I HN 0.573 nan 8.210 nan 0.000 0.432 361 H N -0.346 118.807 119.070 0.138 0.000 2.436 361 H HA -0.060 4.496 4.556 0.000 0.000 0.294 361 H C 2.078 177.461 175.328 0.092 0.000 1.048 361 H CA 0.910 57.026 56.048 0.114 0.000 1.353 361 H CB -0.121 29.691 29.762 0.083 0.000 1.414 361 H HN 0.209 nan 8.280 nan 0.000 0.536 362 R N 1.173 121.792 120.500 0.199 0.000 2.115 362 R HA -0.103 4.237 4.340 0.000 0.000 0.230 362 R C 2.099 178.476 176.300 0.128 0.000 1.111 362 R CA 0.701 56.883 56.100 0.136 0.000 0.976 362 R CB -1.006 29.363 30.300 0.115 0.000 0.870 362 R HN 0.206 nan 8.270 nan 0.000 0.445 363 F N -0.224 119.723 119.950 -0.004 0.000 2.102 363 F HA -0.107 4.420 4.527 0.000 0.000 0.298 363 F C 1.662 177.443 175.800 -0.031 0.000 1.105 363 F CA 1.497 59.467 58.000 -0.049 0.000 1.239 363 F CB -0.546 38.394 39.000 -0.101 0.000 0.991 363 F HN -0.131 nan 8.300 nan 0.000 0.474 364 V N 0.592 120.336 119.914 -0.282 0.000 2.358 364 V HA -0.279 3.841 4.120 0.000 0.000 0.246 364 V C 2.105 178.104 176.094 -0.158 0.000 1.047 364 V CA 2.253 64.358 62.300 -0.324 0.000 1.035 364 V CB -0.824 30.946 31.823 -0.089 0.000 0.658 364 V HN 0.358 nan 8.190 nan 0.000 0.452 365 D N 0.307 120.675 120.400 -0.054 0.000 2.117 365 D HA -0.122 4.518 4.640 0.000 0.000 0.197 365 D C 2.088 178.371 176.300 -0.028 0.000 0.987 365 D CA 1.495 55.482 54.000 -0.021 0.000 0.829 365 D CB -0.129 40.681 40.800 0.017 0.000 0.961 365 D HN 0.369 nan 8.370 nan 0.000 0.460 366 A N -0.221 122.578 122.820 -0.035 0.000 2.014 366 A HA 0.253 4.573 4.320 0.000 0.000 0.218 366 A C 2.075 179.636 177.584 -0.039 0.000 1.163 366 A CA 1.547 53.576 52.037 -0.013 0.000 0.652 366 A CB -0.331 18.673 19.000 0.007 0.000 0.808 366 A HN 0.282 nan 8.150 nan 0.000 0.449 367 A N -2.144 120.595 122.820 -0.136 0.000 2.348 367 A HA 0.496 4.816 4.320 0.000 0.000 0.224 367 A C 1.572 179.211 177.584 0.092 0.000 1.227 367 A CA 1.269 53.242 52.037 -0.108 0.000 0.885 367 A CB -0.061 18.672 19.000 -0.446 0.000 0.933 367 A HN 0.504 nan 8.150 nan 0.000 0.506 368 S N -2.477 113.250 115.700 0.044 0.000 4.736 368 S HA -0.007 4.463 4.470 0.000 0.000 0.170 368 S C 1.759 176.374 174.600 0.024 0.000 1.074 368 S CA 1.113 59.339 58.200 0.043 0.000 1.250 368 S CB -0.611 62.542 63.200 -0.078 0.000 1.772 368 S HN 0.304 nan 8.310 nan 0.000 0.633 369 T N 2.603 117.155 114.554 -0.003 0.000 2.684 369 T HA -0.094 4.256 4.350 0.000 0.000 0.267 369 T C 1.793 176.463 174.700 -0.049 0.000 1.036 369 T CA 1.984 64.087 62.100 0.006 0.000 1.148 369 T CB -0.441 68.427 68.868 -0.000 0.000 0.863 369 T HN 0.300 nan 8.240 nan 0.000 0.436 370 K N 1.815 122.185 120.400 -0.050 0.000 2.032 370 K HA 0.061 4.381 4.320 0.000 0.000 0.209 370 K C 2.322 178.869 176.600 -0.089 0.000 1.048 370 K CA 1.547 57.781 56.287 -0.087 0.000 0.927 370 K CB -0.936 31.543 32.500 -0.036 0.000 0.712 370 K HN 0.297 nan 8.250 nan 0.000 0.441 371 A N 0.291 123.124 122.820 0.023 0.000 1.933 371 A HA -0.043 4.277 4.320 0.000 0.000 0.218 371 A C 2.341 179.984 177.584 0.099 0.000 1.175 371 A CA 2.033 54.139 52.037 0.115 0.000 0.628 371 A CB -0.981 18.173 19.000 0.257 0.000 0.814 371 A HN 0.405 nan 8.150 nan 0.000 0.444 372 A N -0.262 122.605 122.820 0.077 0.000 1.933 372 A HA -0.149 4.171 4.320 0.000 0.000 0.218 372 A C 2.122 179.741 177.584 0.058 0.000 1.175 372 A CA 1.795 53.896 52.037 0.107 0.000 0.628 372 A CB -0.366 18.724 19.000 0.151 0.000 0.814 372 A HN 0.552 nan 8.150 nan 0.000 0.444 373 K N -0.438 119.903 120.400 -0.098 0.000 2.001 373 K HA 0.027 4.347 4.320 0.000 0.000 0.208 373 K C 1.882 178.348 176.600 -0.224 0.000 1.048 373 K CA 1.293 57.439 56.287 -0.236 0.000 0.932 373 K CB -0.383 31.854 32.500 -0.437 0.000 0.715 373 K HN 0.435 nan 8.250 nan 0.000 0.437 374 L N -0.132 120.871 121.223 -0.366 0.000 2.079 374 L HA -0.154 4.186 4.340 0.000 0.000 0.210 374 L C 1.365 177.897 176.870 -0.563 0.000 1.081 374 L CA 1.168 55.657 54.840 -0.585 0.000 0.752 374 L CB -0.184 41.265 42.059 -1.015 0.000 0.896 374 L HN 0.110 nan 8.230 nan 0.000 0.433 375 F N -0.282 119.653 119.950 -0.024 0.000 2.668 375 F HA 0.340 4.867 4.527 0.000 0.000 0.297 375 F C 1.556 177.342 175.800 -0.024 0.000 1.124 375 F CA -0.067 57.921 58.000 -0.019 0.000 1.353 375 F CB -0.419 38.550 39.000 -0.051 0.000 0.992 375 F HN 0.085 nan 8.300 nan 0.000 0.524 376 G N 0.664 109.506 108.800 0.069 0.000 2.179 376 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 376 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 376 G C 0.912 175.844 174.900 0.053 0.000 1.010 376 G CA 0.606 45.731 45.100 0.042 0.000 0.736 376 G HN 0.488 nan 8.290 nan 0.000 0.513 377 L N -1.557 119.717 121.223 0.085 0.000 2.477 377 L HA 0.399 4.739 4.340 0.000 0.000 0.220 377 L C 1.412 178.329 176.870 0.077 0.000 1.106 377 L CA -0.231 54.639 54.840 0.050 0.000 0.851 377 L CB 0.053 42.140 42.059 0.046 0.000 0.994 377 L HN 0.322 nan 8.230 nan 0.000 0.462 378 F N 3.228 123.152 119.950 -0.044 0.000 2.375 378 F HA 0.301 4.828 4.527 0.000 0.000 0.333 378 F C -1.289 174.481 175.800 -0.050 0.000 1.104 378 F CA -1.954 56.018 58.000 -0.047 0.000 1.149 378 F CB 0.830 39.801 39.000 -0.048 0.000 1.190 378 F HN -0.190 nan 8.300 nan 0.000 0.533 379 P HA 0.055 nan 4.420 nan 0.000 0.255 379 P C 1.157 178.187 177.300 -0.450 0.000 1.248 379 P CA 0.409 62.822 63.100 -1.145 0.000 0.807 379 P CB 0.073 31.074 31.700 -1.164 0.000 1.150 380 R N 0.439 120.789 120.500 -0.251 0.000 2.096 380 R HA -0.075 4.265 4.340 0.000 0.000 0.240 380 R C 0.618 176.846 176.300 -0.120 0.000 1.139 380 R CA 1.328 57.334 56.100 -0.157 0.000 0.952 380 R CB 0.161 30.391 30.300 -0.117 0.000 0.854 380 R HN 0.116 nan 8.270 nan 0.000 0.436 381 K N -2.419 117.934 120.400 -0.078 0.000 2.346 381 K HA 0.316 4.636 4.320 0.000 0.000 0.238 381 K C 0.404 177.023 176.600 0.032 0.000 1.039 381 K CA -0.032 56.235 56.287 -0.033 0.000 0.861 381 K CB 1.489 33.977 32.500 -0.021 0.000 1.278 381 K HN 0.242 nan 8.250 nan 0.000 0.460 382 G N -0.099 108.719 108.800 0.030 0.000 2.179 382 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 382 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 382 G C 0.238 175.185 174.900 0.079 0.000 0.977 382 G CA 0.977 46.120 45.100 0.072 0.000 0.641 382 G HN 0.733 nan 8.290 nan 0.000 0.533 383 T N -0.980 113.597 114.554 0.039 0.000 2.718 383 T HA 0.599 4.949 4.350 0.000 0.000 0.306 383 T C -1.466 173.241 174.700 0.012 0.000 1.485 383 T CA -0.400 61.730 62.100 0.050 0.000 0.997 383 T CB 1.241 70.184 68.868 0.125 0.000 1.504 383 T HN 0.593 nan 8.240 nan 0.000 0.497 384 I N 2.450 123.045 120.570 0.042 0.000 2.382 384 I HA 0.717 4.887 4.170 0.000 0.000 0.285 384 I C -0.135 176.019 176.117 0.062 0.000 1.007 384 I CA -0.483 60.842 61.300 0.042 0.000 1.142 384 I CB 1.089 39.126 38.000 0.061 0.000 1.289 384 I HN 0.793 nan 8.210 nan 0.000 0.453 385 A N 4.888 127.723 122.820 0.024 0.000 2.599 385 A HA 0.553 4.873 4.320 0.000 0.000 0.294 385 A C -0.958 176.621 177.584 -0.008 0.000 1.055 385 A CA -0.548 51.499 52.037 0.018 0.000 0.683 385 A CB 1.151 20.146 19.000 -0.007 0.000 1.278 385 A HN 0.234 nan 8.150 nan 0.000 0.412 386 V N 1.604 121.518 119.914 -0.000 0.000 2.644 386 V HA 0.377 4.497 4.120 0.000 0.000 0.305 386 V C 1.675 177.747 176.094 -0.037 0.000 1.053 386 V CA 2.418 64.712 62.300 -0.009 0.000 1.186 386 V CB 0.377 32.201 31.823 0.002 0.000 0.895 386 V HN 2.514 nan 8.190 nan 0.000 0.490 387 G N 3.832 112.606 108.800 -0.043 0.000 2.279 387 G HA2 -0.230 3.730 3.960 0.000 0.000 0.223 387 G HA3 -0.230 3.730 3.960 0.000 0.000 0.223 387 G C 0.438 175.290 174.900 -0.081 0.000 1.015 387 G CA 0.128 45.191 45.100 -0.062 0.000 0.621 387 G HN 0.752 nan 8.290 nan 0.000 0.506 388 S N 1.510 117.160 115.700 -0.084 0.000 2.603 388 S HA 0.484 4.954 4.470 0.000 0.000 0.268 388 S C -0.041 174.516 174.600 -0.072 0.000 1.317 388 S CA -0.433 57.710 58.200 -0.096 0.000 1.012 388 S CB 0.942 64.086 63.200 -0.094 0.000 0.926 388 S HN 0.360 nan 8.310 nan 0.000 0.539 389 D N 1.573 121.929 120.400 -0.073 0.000 2.443 389 D HA 0.241 4.881 4.640 0.000 0.000 0.239 389 D C 0.138 176.417 176.300 -0.035 0.000 1.136 389 D CA 0.102 54.069 54.000 -0.055 0.000 0.879 389 D CB 0.499 41.261 40.800 -0.064 0.000 1.195 389 D HN 0.564 nan 8.370 nan 0.000 0.443 390 A N 2.619 125.428 122.820 -0.018 0.000 3.029 390 A HA 0.071 4.391 4.320 0.000 0.000 0.251 390 A C -0.399 177.194 177.584 0.014 0.000 1.749 390 A CA -0.300 51.732 52.037 -0.009 0.000 1.386 390 A CB -0.461 18.530 19.000 -0.014 0.000 1.043 390 A HN 0.247 nan 8.150 nan 0.000 0.638 391 D N 1.057 121.459 120.400 0.003 0.000 2.428 391 D HA 0.546 5.186 4.640 0.000 0.000 0.221 391 D C -0.227 176.071 176.300 -0.003 0.000 1.123 391 D CA 0.433 54.443 54.000 0.016 0.000 0.869 391 D CB 0.867 41.668 40.800 0.001 0.000 1.032 391 D HN 0.382 nan 8.370 nan 0.000 0.506 392 L N 0.959 122.191 121.223 0.015 0.000 2.333 392 L HA 0.685 5.025 4.340 0.000 0.000 0.263 392 L C -0.609 176.287 176.870 0.044 0.000 1.014 392 L CA -1.256 53.590 54.840 0.009 0.000 0.820 392 L CB 2.378 44.441 42.059 0.006 0.000 1.352 392 L HN -0.082 nan 8.230 nan 0.000 0.421 393 V N 2.096 122.051 119.914 0.069 0.000 2.419 393 V HA 0.254 4.374 4.120 0.000 0.000 0.287 393 V C -0.287 175.908 176.094 0.169 0.000 1.017 393 V CA -0.585 61.816 62.300 0.167 0.000 0.844 393 V CB 1.974 33.980 31.823 0.304 0.000 1.011 393 V HN 0.417 nan 8.190 nan 0.000 0.429 394 V N 5.736 125.716 119.914 0.109 0.000 2.387 394 V HA 0.247 4.367 4.120 0.000 0.000 0.260 394 V C -0.445 175.717 176.094 0.113 0.000 1.054 394 V CA -0.280 62.052 62.300 0.054 0.000 0.967 394 V CB 0.370 32.194 31.823 0.001 0.000 1.036 394 V HN 0.720 nan 8.190 nan 0.000 0.481 395 Y N 3.639 123.924 120.300 -0.026 0.000 2.330 395 Y HA 0.451 5.001 4.550 0.000 0.000 0.336 395 Y C 0.179 176.017 175.900 -0.103 0.000 1.036 395 Y CA -1.025 57.084 58.100 0.015 0.000 1.125 395 Y CB 1.464 40.047 38.460 0.205 0.000 1.194 395 Y HN 0.691 nan 8.280 nan 0.000 0.469 396 D N 7.740 127.877 120.400 -0.438 0.000 2.412 396 D HA 0.266 4.906 4.640 0.000 0.000 0.224 396 D C -2.086 174.031 176.300 -0.304 0.000 1.093 396 D CA -2.537 51.272 54.000 -0.318 0.000 0.850 396 D CB 1.485 42.144 40.800 -0.235 0.000 1.046 396 D HN 0.307 nan 8.370 nan 0.000 0.507 397 P HA -0.036 nan 4.420 nan 0.000 0.245 397 P C 0.585 177.888 177.300 0.005 0.000 1.212 397 P CA 0.337 63.411 63.100 -0.044 0.000 0.774 397 P CB 0.656 32.283 31.700 -0.122 0.000 0.999 398 Q N -1.351 118.426 119.800 -0.038 0.000 2.408 398 Q HA 0.040 4.380 4.340 0.000 0.000 0.205 398 Q C 0.542 176.550 176.000 0.013 0.000 0.919 398 Q CA -0.186 55.608 55.803 -0.015 0.000 0.932 398 Q CB -0.593 28.123 28.738 -0.037 0.000 1.058 398 Q HN 0.362 nan 8.270 nan 0.000 0.517 399 Y N 2.169 122.416 120.300 -0.088 0.000 2.497 399 Y HA 0.088 4.638 4.550 0.000 0.000 0.334 399 Y C -0.119 175.763 175.900 -0.029 0.000 1.199 399 Y CA 0.299 58.356 58.100 -0.072 0.000 1.425 399 Y CB 0.500 38.888 38.460 -0.120 0.000 1.291 399 Y HN -0.185 nan 8.280 nan 0.000 0.562 400 R N 3.924 123.906 120.500 -0.863 0.000 2.533 400 R HA 0.638 4.978 4.340 0.000 0.000 0.288 400 R C -0.605 175.229 176.300 -0.777 0.000 1.039 400 R CA -0.451 55.321 56.100 -0.546 0.000 0.909 400 R CB 1.454 31.588 30.300 -0.276 0.000 1.195 400 R HN 0.982 nan 8.270 nan 0.000 0.438 401 G N 0.035 108.620 108.800 -0.357 0.000 2.561 401 G HA2 0.507 4.467 3.960 0.000 0.000 0.310 401 G HA3 0.507 4.467 3.960 0.000 0.000 0.310 401 G C -1.321 173.625 174.900 0.077 0.000 1.292 401 G CA -0.290 44.731 45.100 -0.131 0.000 0.811 401 G HN 0.531 nan 8.290 nan 0.000 0.482 402 T N -1.853 112.788 114.554 0.146 0.000 2.903 402 T HA 0.709 5.059 4.350 0.000 0.000 0.299 402 T C -0.412 174.423 174.700 0.225 0.000 1.093 402 T CA -0.631 61.584 62.100 0.191 0.000 1.002 402 T CB 1.624 70.586 68.868 0.158 0.000 1.127 402 T HN 0.550 nan 8.240 nan 0.000 0.488 403 I N 2.342 123.075 120.570 0.271 0.000 2.474 403 I HA 0.536 4.706 4.170 0.000 0.000 0.287 403 I C 0.535 176.792 176.117 0.235 0.000 1.048 403 I CA -0.135 61.319 61.300 0.256 0.000 1.383 403 I CB 1.451 39.627 38.000 0.294 0.000 1.412 403 I HN 0.787 nan 8.210 nan 0.000 0.531 404 S N 3.782 119.593 115.700 0.185 0.000 2.537 404 S HA 0.199 4.669 4.470 0.000 0.000 0.270 404 S C 0.214 174.884 174.600 0.116 0.000 1.142 404 S CA -0.638 57.655 58.200 0.155 0.000 0.870 404 S CB 1.893 65.171 63.200 0.131 0.000 1.112 404 S HN 0.469 nan 8.310 nan 0.000 0.466 405 V N 4.717 124.693 119.914 0.104 0.000 2.594 405 V HA -0.036 4.084 4.120 0.000 0.000 0.253 405 V C 1.941 178.057 176.094 0.037 0.000 1.069 405 V CA 2.192 64.532 62.300 0.066 0.000 1.082 405 V CB -0.627 31.242 31.823 0.077 0.000 0.680 405 V HN 0.903 nan 8.190 nan 0.000 0.469 406 K N 0.374 120.803 120.400 0.048 0.000 2.360 406 K HA -0.081 4.239 4.320 0.000 0.000 0.201 406 K C 1.460 178.060 176.600 -0.000 0.000 1.046 406 K CA 1.704 58.006 56.287 0.026 0.000 0.945 406 K CB -0.223 32.302 32.500 0.042 0.000 0.750 406 K HN 0.750 nan 8.250 nan 0.000 0.464 407 T N -2.323 112.238 114.554 0.011 0.000 3.145 407 T HA 0.045 4.395 4.350 0.000 0.000 0.281 407 T C 0.283 174.956 174.700 -0.043 0.000 1.003 407 T CA -0.744 61.349 62.100 -0.011 0.000 0.901 407 T CB 0.042 68.948 68.868 0.064 0.000 1.112 407 T HN 0.180 nan 8.240 nan 0.000 0.535 408 Q N 0.457 120.231 119.800 -0.043 0.000 2.249 408 Q HA 0.421 4.761 4.340 0.000 0.000 0.226 408 Q C -0.321 175.567 176.000 -0.187 0.000 0.983 408 Q CA -0.504 55.306 55.803 0.012 0.000 0.930 408 Q CB 0.497 29.260 28.738 0.042 0.000 1.193 408 Q HN 0.414 nan 8.270 nan 0.000 0.508 409 H N -0.748 118.302 119.070 -0.034 0.000 2.784 409 H HA 0.301 4.857 4.556 0.000 0.000 0.273 409 H C -0.613 174.680 175.328 -0.059 0.000 1.112 409 H CA -0.219 55.791 56.048 -0.063 0.000 1.162 409 H CB 0.932 30.622 29.762 -0.120 0.000 1.586 409 H HN 0.246 nan 8.280 nan 0.000 0.548 410 V N 1.798 121.743 119.914 0.051 0.000 2.572 410 V HA -0.069 4.051 4.120 0.000 0.000 0.291 410 V C 0.977 177.076 176.094 0.008 0.000 1.039 410 V CA -0.215 62.107 62.300 0.036 0.000 1.055 410 V CB 0.777 32.635 31.823 0.058 0.000 0.969 410 V HN 0.426 nan 8.190 nan 0.000 0.482 411 N N 4.977 123.683 118.700 0.011 0.000 2.926 411 N HA -0.005 4.735 4.740 0.000 0.000 0.284 411 N C -0.039 175.468 175.510 -0.004 0.000 1.303 411 N CA -0.059 52.993 53.050 0.002 0.000 1.062 411 N CB -0.476 38.017 38.487 0.009 0.000 1.389 411 N HN 0.887 nan 8.380 nan 0.000 0.538 412 N N -0.961 117.729 118.700 -0.017 0.000 2.774 412 N HA 0.099 4.839 4.740 0.000 0.000 0.264 412 N C -0.647 174.870 175.510 0.011 0.000 1.415 412 N CA -0.559 52.487 53.050 -0.007 0.000 0.815 412 N CB 0.676 39.126 38.487 -0.062 0.000 1.514 412 N HN 0.024 nan 8.380 nan 0.000 0.523 413 D N -1.494 118.954 120.400 0.079 0.000 2.342 413 D HA 0.075 4.715 4.640 0.000 0.000 0.221 413 D C -0.272 176.141 176.300 0.189 0.000 1.101 413 D CA 0.079 54.147 54.000 0.112 0.000 0.837 413 D CB -0.555 40.314 40.800 0.116 0.000 0.938 413 D HN 0.558 nan 8.370 nan 0.000 0.508 414 Y N -1.821 118.481 120.300 0.003 0.000 2.592 414 Y HA 0.502 5.052 4.550 0.000 0.000 0.334 414 Y C -1.859 174.038 175.900 -0.006 0.000 1.136 414 Y CA -1.471 56.626 58.100 -0.006 0.000 1.042 414 Y CB 0.796 39.231 38.460 -0.041 0.000 1.325 414 Y HN -0.201 nan 8.280 nan 0.000 0.457 415 N N 0.921 119.622 118.700 0.002 0.000 2.342 415 N HA 0.308 5.048 4.740 0.000 0.000 0.293 415 N C 0.605 176.126 175.510 0.019 0.000 1.026 415 N CA 0.222 53.236 53.050 -0.061 0.000 0.857 415 N CB 2.274 40.810 38.487 0.082 0.000 1.256 415 N HN 1.147 nan 8.380 nan 0.000 0.484 416 G N 1.840 110.533 108.800 -0.178 0.000 2.471 416 G HA2 -0.116 3.844 3.960 0.000 0.000 0.219 416 G HA3 -0.116 3.844 3.960 0.000 0.000 0.219 416 G C 0.353 174.951 174.900 -0.503 0.000 1.125 416 G CA 0.561 45.465 45.100 -0.326 0.000 0.775 416 G HN 0.579 nan 8.290 nan 0.000 0.548 417 F N 0.446 120.414 119.950 0.030 0.000 2.850 417 F HA 0.381 4.908 4.527 0.000 0.000 0.306 417 F C 0.444 176.401 175.800 0.263 0.000 1.162 417 F CA -1.402 56.506 58.000 -0.152 0.000 1.327 417 F CB 0.320 39.021 39.000 -0.499 0.000 0.953 417 F HN -0.091 nan 8.300 nan 0.000 0.507 418 E N 0.983 121.416 120.200 0.388 0.000 2.585 418 E HA 0.292 4.642 4.350 0.000 0.000 0.252 418 E C 1.364 178.226 176.600 0.437 0.000 0.981 418 E CA 1.238 57.854 56.400 0.361 0.000 0.943 418 E CB 0.158 30.031 29.700 0.288 0.000 0.923 418 E HN 0.588 nan 8.360 nan 0.000 0.486 419 G N 3.696 112.712 108.800 0.360 0.000 2.217 419 G HA2 -0.302 3.658 3.960 0.000 0.000 0.246 419 G HA3 -0.302 3.658 3.960 0.000 0.000 0.246 419 G C 0.103 175.197 174.900 0.323 0.000 0.990 419 G CA -0.028 45.246 45.100 0.290 0.000 0.627 419 G HN 0.452 nan 8.290 nan 0.000 0.522 420 F N 2.685 122.781 119.950 0.244 0.000 2.572 420 F HA 0.403 4.930 4.527 0.000 0.000 0.370 420 F C 1.261 177.217 175.800 0.260 0.000 1.103 420 F CA 0.047 58.213 58.000 0.275 0.000 1.286 420 F CB 0.508 39.705 39.000 0.328 0.000 1.105 420 F HN 0.201 nan 8.300 nan 0.000 0.583 421 E N 4.157 124.582 120.200 0.375 0.000 2.319 421 E HA 0.531 4.881 4.350 0.000 0.000 0.268 421 E C -0.601 176.149 176.600 0.250 0.000 1.050 421 E CA -0.624 55.923 56.400 0.246 0.000 0.878 421 E CB 1.578 31.356 29.700 0.130 0.000 1.066 421 E HN 0.507 nan 8.360 nan 0.000 0.406 422 I N -1.502 119.169 120.570 0.168 0.000 2.647 422 I HA 0.375 4.545 4.170 0.000 0.000 0.295 422 I C -0.705 175.487 176.117 0.125 0.000 1.078 422 I CA -0.929 60.462 61.300 0.152 0.000 1.048 422 I CB 2.075 40.224 38.000 0.248 0.000 1.239 422 I HN 0.192 nan 8.210 nan 0.000 0.421 423 D N 4.707 125.183 120.400 0.127 0.000 2.587 423 D HA 0.465 5.105 4.640 0.000 0.000 0.233 423 D C 0.396 176.899 176.300 0.339 0.000 1.213 423 D CA 0.247 54.345 54.000 0.163 0.000 0.827 423 D CB 1.051 41.895 40.800 0.074 0.000 1.006 423 D HN 0.948 nan 8.370 nan 0.000 0.490 424 G N 0.514 109.512 108.800 0.329 0.000 2.328 424 G HA2 0.513 4.473 3.960 0.000 0.000 0.295 424 G HA3 0.513 4.473 3.960 0.000 0.000 0.295 424 G C -1.457 173.379 174.900 -0.106 0.000 1.413 424 G CA -1.030 44.131 45.100 0.101 0.000 0.817 424 G HN 0.212 nan 8.290 nan 0.000 0.546 425 R N -1.095 118.921 120.500 -0.806 0.000 2.753 425 R HA 0.557 4.897 4.340 0.000 0.000 0.272 425 R C -3.447 172.367 176.300 -0.811 0.000 1.034 425 R CA -1.385 54.327 56.100 -0.646 0.000 0.869 425 R CB 1.292 31.217 30.300 -0.624 0.000 1.264 425 R HN 0.412 nan 8.270 nan 0.000 0.481 426 P HA 0.125 nan 4.420 nan 0.000 0.276 426 P C -0.458 176.754 177.300 -0.147 0.000 1.235 426 P CA -0.201 62.866 63.100 -0.055 0.000 0.772 426 P CB 1.728 33.512 31.700 0.141 0.000 0.871 427 S N 2.213 117.847 115.700 -0.110 0.000 2.460 427 S HA 0.150 4.620 4.470 0.000 0.000 0.226 427 S C 0.394 174.962 174.600 -0.052 0.000 1.057 427 S CA 0.381 58.517 58.200 -0.108 0.000 0.948 427 S CB 0.243 63.378 63.200 -0.108 0.000 0.822 427 S HN 0.215 nan 8.310 nan 0.000 0.512 428 V N 1.812 121.718 119.914 -0.014 0.000 2.760 428 V HA 0.633 4.753 4.120 0.000 0.000 0.309 428 V C -1.252 174.863 176.094 0.035 0.000 1.077 428 V CA -0.699 61.599 62.300 -0.004 0.000 0.910 428 V CB 1.933 33.748 31.823 -0.014 0.000 1.008 428 V HN 0.109 nan 8.190 nan 0.000 0.424 429 V N 3.212 123.146 119.914 0.032 0.000 2.638 429 V HA 0.742 4.862 4.120 0.000 0.000 0.306 429 V C -0.010 176.111 176.094 0.045 0.000 1.052 429 V CA -0.405 61.935 62.300 0.066 0.000 0.885 429 V CB 2.315 34.197 31.823 0.099 0.000 0.999 429 V HN 1.041 nan 8.190 nan 0.000 0.424 430 T N 1.361 115.949 114.554 0.056 0.000 2.908 430 T HA 0.830 5.180 4.350 0.000 0.000 0.290 430 T C -0.965 173.800 174.700 0.108 0.000 1.034 430 T CA -0.795 61.340 62.100 0.058 0.000 1.010 430 T CB 1.980 70.868 68.868 0.034 0.000 1.068 430 T HN 0.337 nan 8.240 nan 0.000 0.481 431 V N 3.414 123.435 119.914 0.178 0.000 2.409 431 V HA 0.549 4.669 4.120 0.000 0.000 0.290 431 V C 0.525 176.833 176.094 0.357 0.000 1.017 431 V CA -1.022 61.433 62.300 0.258 0.000 0.841 431 V CB 0.894 32.947 31.823 0.383 0.000 1.003 431 V HN 1.055 nan 8.190 nan 0.000 0.426 432 R N 3.677 124.287 120.500 0.184 0.000 3.251 432 R HA -0.239 4.101 4.340 0.000 0.000 0.249 432 R C 1.284 177.721 176.300 0.228 0.000 0.949 432 R CA 0.790 56.989 56.100 0.164 0.000 0.645 432 R CB -1.324 29.029 30.300 0.088 0.000 1.065 432 R HN 1.567 nan 8.270 nan 0.000 0.452 433 G N -0.445 108.429 108.800 0.124 0.000 2.205 433 G HA2 -0.384 3.576 3.960 0.000 0.000 0.261 433 G HA3 -0.384 3.576 3.960 0.000 0.000 0.261 433 G C 0.042 174.957 174.900 0.026 0.000 0.980 433 G CA 0.686 45.820 45.100 0.056 0.000 0.632 433 G HN 0.430 nan 8.290 nan 0.000 0.533 434 K N 0.789 121.224 120.400 0.057 0.000 2.274 434 K HA 0.609 4.929 4.320 0.000 0.000 0.262 434 K C 0.377 176.928 176.600 -0.082 0.000 0.961 434 K CA -0.773 55.449 56.287 -0.109 0.000 0.833 434 K CB 1.612 33.868 32.500 -0.406 0.000 1.102 434 K HN 0.012 nan 8.250 nan 0.000 0.436 435 V N 4.188 124.033 119.914 -0.116 0.000 2.529 435 V HA 0.047 4.167 4.120 0.000 0.000 0.292 435 V C 0.924 176.921 176.094 -0.161 0.000 1.028 435 V CA 0.645 62.883 62.300 -0.104 0.000 1.074 435 V CB 0.774 32.534 31.823 -0.105 0.000 0.958 435 V HN 1.026 nan 8.190 nan 0.000 0.481 436 A N 4.867 127.608 122.820 -0.133 0.000 2.127 436 A HA 0.498 4.818 4.320 0.000 0.000 0.204 436 A C 0.430 177.820 177.584 -0.323 0.000 1.243 436 A CA 0.206 52.094 52.037 -0.248 0.000 0.887 436 A CB 0.634 19.596 19.000 -0.064 0.000 0.933 436 A HN 0.589 nan 8.150 nan 0.000 0.479 437 V N 0.504 120.334 119.914 -0.139 0.000 2.569 437 V HA 0.479 4.599 4.120 0.000 0.000 0.301 437 V C -0.592 175.460 176.094 -0.070 0.000 1.044 437 V CA -0.608 61.640 62.300 -0.087 0.000 0.874 437 V CB 1.614 33.444 31.823 0.012 0.000 1.002 437 V HN 0.434 nan 8.190 nan 0.000 0.424 438 R N 3.447 123.901 120.500 -0.078 0.000 2.451 438 R HA 0.396 4.736 4.340 0.000 0.000 0.307 438 R C -0.776 175.494 176.300 -0.049 0.000 0.965 438 R CA -0.399 55.664 56.100 -0.062 0.000 0.865 438 R CB 0.930 31.187 30.300 -0.071 0.000 1.174 438 R HN 0.836 nan 8.270 nan 0.000 0.455 439 D N 3.764 124.135 120.400 -0.049 0.000 2.697 439 D HA -0.190 4.450 4.640 0.000 0.000 0.235 439 D C 0.683 176.956 176.300 -0.045 0.000 1.167 439 D CA 1.729 55.700 54.000 -0.049 0.000 0.656 439 D CB -0.944 39.834 40.800 -0.035 0.000 1.025 439 D HN 1.102 nan 8.370 nan 0.000 0.419 440 G N -0.529 108.238 108.800 -0.055 0.000 2.168 440 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 440 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 440 G C 0.133 175.038 174.900 0.008 0.000 0.977 440 G CA 0.411 45.487 45.100 -0.041 0.000 0.659 440 G HN 0.445 nan 8.290 nan 0.000 0.533 441 Q N -0.753 119.050 119.800 0.005 0.000 2.293 441 Q HA 0.539 4.879 4.340 0.000 0.000 0.261 441 Q C -0.710 175.307 176.000 0.029 0.000 0.960 441 Q CA -0.889 54.931 55.803 0.029 0.000 0.882 441 Q CB 1.733 30.471 28.738 -0.001 0.000 1.275 441 Q HN 0.259 nan 8.270 nan 0.000 0.445 442 F N 3.370 123.275 119.950 -0.075 0.000 2.444 442 F HA 0.169 4.696 4.527 0.000 0.000 0.360 442 F C 0.620 176.351 175.800 -0.115 0.000 1.106 442 F CA -0.440 57.483 58.000 -0.127 0.000 1.170 442 F CB 0.564 39.462 39.000 -0.169 0.000 1.113 442 F HN 0.274 nan 8.300 nan 0.000 0.521 443 V N 4.099 123.532 119.914 -0.802 0.000 2.991 443 V HA 0.525 4.645 4.120 0.000 0.000 0.355 443 V C 0.727 176.374 176.094 -0.745 0.000 1.384 443 V CA 0.050 62.003 62.300 -0.578 0.000 1.171 443 V CB -0.406 31.231 31.823 -0.310 0.000 1.190 443 V HN 0.835 nan 8.190 nan 0.000 0.540 444 G N 0.600 108.497 108.800 -1.505 0.000 2.594 444 G HA2 0.371 4.331 3.960 0.000 0.000 0.243 444 G HA3 0.371 4.331 3.960 0.000 0.000 0.243 444 G C -0.432 174.335 174.900 -0.221 0.000 1.229 444 G CA -0.198 44.375 45.100 -0.879 0.000 0.843 444 G HN 0.629 nan 8.290 nan 0.000 0.578 445 E N 0.460 120.720 120.200 0.099 0.000 2.133 445 E HA 0.218 4.568 4.350 0.000 0.000 0.274 445 E C -0.091 176.791 176.600 0.470 0.000 0.930 445 E CA -0.643 55.883 56.400 0.210 0.000 0.770 445 E CB 0.609 30.297 29.700 -0.021 0.000 1.104 445 E HN 0.325 nan 8.360 nan 0.000 0.403 446 K N 2.277 122.922 120.400 0.408 0.000 2.489 446 K HA 0.095 4.415 4.320 0.000 0.000 0.278 446 K C 0.829 177.483 176.600 0.089 0.000 1.000 446 K CA 0.988 57.325 56.287 0.084 0.000 1.012 446 K CB 0.427 32.962 32.500 0.060 0.000 0.903 446 K HN 0.894 nan 8.250 nan 0.000 0.485 447 G N 2.606 111.409 108.800 0.005 0.000 2.184 447 G HA2 -0.258 3.702 3.960 0.000 0.000 0.264 447 G HA3 -0.258 3.702 3.960 0.000 0.000 0.264 447 G C 0.597 175.625 174.900 0.212 0.000 0.975 447 G CA 0.387 45.539 45.100 0.087 0.000 0.642 447 G HN 0.961 nan 8.290 nan 0.000 0.536 448 W N 1.438 122.779 121.300 0.068 0.000 2.388 448 W HA 0.140 4.800 4.660 0.000 0.000 0.294 448 W C 1.401 177.971 176.519 0.085 0.000 1.212 448 W CA 0.722 58.116 57.345 0.081 0.000 1.271 448 W CB -0.177 29.351 29.460 0.113 0.000 1.126 448 W HN 0.463 nan 8.180 nan 0.000 0.535 449 G N 2.833 111.699 108.800 0.110 0.000 2.432 449 G HA2 0.120 4.080 3.960 0.000 0.000 0.239 449 G HA3 0.120 4.080 3.960 0.000 0.000 0.239 449 G C -0.513 174.366 174.900 -0.034 0.000 1.291 449 G CA -0.123 44.984 45.100 0.012 0.000 0.863 449 G HN -0.068 nan 8.290 nan 0.000 0.560 450 K N 0.389 120.653 120.400 -0.226 0.000 2.350 450 K HA 0.419 4.739 4.320 0.000 0.000 0.241 450 K C -0.673 175.497 176.600 -0.716 0.000 0.994 450 K CA -1.177 54.919 56.287 -0.317 0.000 0.839 450 K CB 2.392 34.690 32.500 -0.338 0.000 1.244 450 K HN 0.348 nan 8.250 nan 0.000 0.443 451 L N 2.003 122.817 121.223 -0.681 0.000 2.319 451 L HA 0.308 4.648 4.340 0.000 0.000 0.280 451 L C -0.895 175.672 176.870 -0.505 0.000 1.099 451 L CA 0.022 54.338 54.840 -0.873 0.000 0.828 451 L CB 0.150 41.992 42.059 -0.362 0.000 1.150 451 L HN 0.399 nan 8.230 nan 0.000 0.442 452 L N 6.407 127.326 121.223 -0.505 0.000 2.260 452 L HA 0.497 4.837 4.340 0.000 0.000 0.289 452 L C 0.302 177.060 176.870 -0.186 0.000 1.057 452 L CA -0.395 54.265 54.840 -0.301 0.000 0.811 452 L CB 0.565 42.451 42.059 -0.288 0.000 1.184 452 L HN 0.608 nan 8.230 nan 0.000 0.429 453 R N 3.092 123.519 120.500 -0.121 0.000 2.368 453 R HA 0.581 4.921 4.340 0.000 0.000 0.302 453 R C -0.630 175.640 176.300 -0.050 0.000 1.002 453 R CA -0.923 55.143 56.100 -0.057 0.000 0.929 453 R CB 1.550 31.831 30.300 -0.032 0.000 1.073 453 R HN 0.472 nan 8.270 nan 0.000 0.464 454 R N 0.811 121.293 120.500 -0.029 0.000 2.828 454 R HA 0.304 4.644 4.340 0.000 0.000 0.264 454 R C -0.533 175.759 176.300 -0.015 0.000 1.022 454 R CA -0.683 55.404 56.100 -0.022 0.000 1.021 454 R CB 1.131 31.425 30.300 -0.009 0.000 1.163 454 R HN 0.429 nan 8.270 nan 0.000 0.494 455 E N 1.654 121.844 120.200 -0.017 0.000 2.166 455 E HA 0.334 4.684 4.350 0.000 0.000 0.275 455 E C -2.227 174.356 176.600 -0.029 0.000 0.941 455 E CA -1.977 54.419 56.400 -0.007 0.000 0.784 455 E CB 1.428 31.128 29.700 -0.001 0.000 1.115 455 E HN 0.310 nan 8.360 nan 0.000 0.399 456 P HA 0.097 nan 4.420 nan 0.000 0.268 456 P C 0.364 177.578 177.300 -0.143 0.000 1.205 456 P CA 0.282 63.303 63.100 -0.131 0.000 0.771 456 P CB 0.394 32.000 31.700 -0.158 0.000 0.858 457 M N -0.469 118.911 119.600 -0.366 0.000 2.215 457 M HA 0.249 4.729 4.480 0.000 0.000 0.391 457 M C -0.891 175.093 176.300 -0.526 0.000 0.914 457 M CA 0.092 55.174 55.300 -0.364 0.000 1.035 457 M CB 0.637 32.962 32.600 -0.458 0.000 1.944 457 M HN 0.030 nan 8.290 nan 0.000 0.656 458 Y N 1.519 121.608 120.300 -0.352 0.000 2.921 458 Y HA 0.545 5.095 4.550 0.000 0.000 0.346 458 Y C -0.461 175.232 175.900 -0.345 0.000 1.182 458 Y CA -0.880 57.076 58.100 -0.240 0.000 1.319 458 Y CB -0.081 38.271 38.460 -0.179 0.000 1.403 458 Y HN 0.033 nan 8.280 nan 0.000 0.554 459 F N 0.000 119.989 119.950 0.065 0.000 2.286 459 F HA 0.000 4.527 4.527 0.000 0.000 0.279 459 F CA 0.000 58.022 58.000 0.037 0.000 1.383 459 F CB 0.000 39.004 39.000 0.006 0.000 1.145 459 F HN 0.000 nan 8.300 nan 0.000 0.574