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 2bpf_1_A DATA FIRST_RESID 9 DATA SEQUENCE ETLNGGITDM LVELANFEKN VSQAIHKYNA YRKAASVIAK YPHKIKSGAE DATA SEQUENCE AKKLPGVGTK IAEKIDEFLA TGKLRKLEKI RQDDTSSSIN FLTRVTGIGP DATA SEQUENCE SAARKLVDEG IKTLEDLRKN EDKLNHHQRI GLKYFEDFEK RIPREEMLQM DATA SEQUENCE QDIVLNEVKK LDPEYIATVC GSFRRGAESS GDMDVLLTHP NFTSESSKQP DATA SEQUENCE KLLHRVVEQL QKVRFITDTL SKGETKFMGV CQLPSENXXX EYPHRRIDIR DATA SEQUENCE LIPKDQYYCG VLYFTGSDIF NKNMRAHALE KGFTINEYTI RPLGVTGVAG DATA SEQUENCE EPLPVDSEQD IFDYIQWRYR EPKDRSE 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.602 176.600 0.004 0.000 1.382 9 E CA 0.000 56.402 56.400 0.004 0.000 0.976 9 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 10 T N 4.276 118.829 114.554 -0.001 0.000 2.164 10 T HA -0.119 4.230 4.350 -0.001 0.000 0.184 10 T C 1.401 176.102 174.700 0.002 0.000 1.084 10 T CA 0.107 62.205 62.100 -0.004 0.000 2.212 10 T CB -0.197 68.668 68.868 -0.004 0.000 0.932 10 T HN 0.245 nan 8.240 nan 0.000 0.386 11 L N 5.444 126.664 121.223 -0.004 0.000 1.957 11 L HA -0.188 4.152 4.340 -0.001 0.000 0.228 11 L C 2.023 178.905 176.870 0.019 0.000 1.086 11 L CA 2.324 57.167 54.840 0.006 0.000 0.796 11 L CB -1.892 40.162 42.059 -0.008 0.000 0.900 11 L HN 0.719 nan 8.230 nan 0.000 0.439 12 N N 0.415 119.123 118.700 0.013 0.000 2.501 12 N HA 0.068 4.807 4.740 -0.001 0.000 0.195 12 N C 1.820 177.318 175.510 -0.020 0.000 1.213 12 N CA 0.422 53.476 53.050 0.007 0.000 0.864 12 N CB -0.149 38.355 38.487 0.028 0.000 0.999 12 N HN 0.466 nan 8.380 nan 0.000 0.454 13 G N 1.767 110.565 108.800 -0.004 0.000 2.721 13 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.218 13 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.218 13 G C 1.646 176.532 174.900 -0.023 0.000 1.265 13 G CA 1.131 46.228 45.100 -0.005 0.000 0.796 13 G HN 0.357 nan 8.290 nan 0.000 0.620 14 G N 1.134 109.946 108.800 0.020 0.000 2.703 14 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.222 14 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.222 14 G C 1.757 176.528 174.900 -0.216 0.000 1.183 14 G CA 1.617 46.759 45.100 0.070 0.000 0.775 14 G HN 0.716 nan 8.290 nan 0.000 0.615 15 I N 0.862 121.201 120.570 -0.385 0.000 2.072 15 I HA -0.228 3.941 4.170 -0.001 0.000 0.235 15 I C 2.901 178.810 176.117 -0.348 0.000 1.058 15 I CA 3.125 64.055 61.300 -0.617 0.000 1.320 15 I CB -1.254 36.488 38.000 -0.430 0.000 1.047 15 I HN 0.369 nan 8.210 nan 0.000 0.397 16 T N -0.309 114.139 114.554 -0.176 0.000 2.755 16 T HA -0.266 4.083 4.350 -0.001 0.000 0.266 16 T C 1.429 176.070 174.700 -0.098 0.000 1.041 16 T CA 1.962 64.000 62.100 -0.105 0.000 1.147 16 T CB -0.950 67.885 68.868 -0.055 0.000 0.847 16 T HN 0.468 nan 8.240 nan 0.000 0.478 17 D N 0.883 121.222 120.400 -0.101 0.000 2.078 17 D HA -0.065 4.574 4.640 -0.001 0.000 0.193 17 D C 2.112 178.370 176.300 -0.071 0.000 0.990 17 D CA 1.231 55.197 54.000 -0.057 0.000 0.827 17 D CB -0.542 40.251 40.800 -0.012 0.000 0.975 17 D HN 0.321 nan 8.370 nan 0.000 0.451 18 M N 0.434 119.963 119.600 -0.119 0.000 2.082 18 M HA -0.197 4.283 4.480 -0.001 0.000 0.258 18 M C 1.992 178.217 176.300 -0.126 0.000 1.069 18 M CA 1.291 56.536 55.300 -0.093 0.000 1.102 18 M CB -0.474 32.029 32.600 -0.161 0.000 1.336 18 M HN 0.028 nan 8.290 nan 0.000 0.404 19 L N 0.441 121.568 121.223 -0.160 0.000 2.013 19 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 19 L C 2.632 179.400 176.870 -0.171 0.000 1.073 19 L CA 1.670 56.416 54.840 -0.157 0.000 0.753 19 L CB -1.468 40.533 42.059 -0.095 0.000 0.890 19 L HN 0.319 nan 8.230 nan 0.000 0.432 20 V N -1.036 118.817 119.914 -0.101 0.000 2.427 20 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 20 V C 2.448 178.506 176.094 -0.060 0.000 1.051 20 V CA 1.822 64.084 62.300 -0.064 0.000 1.048 20 V CB -0.106 31.699 31.823 -0.030 0.000 0.666 20 V HN 0.559 nan 8.190 nan 0.000 0.456 21 E N -0.499 119.662 120.200 -0.066 0.000 2.077 21 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 21 E C 2.050 178.599 176.600 -0.085 0.000 0.989 21 E CA 1.597 57.968 56.400 -0.047 0.000 0.800 21 E CB -0.218 29.465 29.700 -0.028 0.000 0.746 21 E HN 0.476 nan 8.360 nan 0.000 0.452 22 L N 0.730 121.848 121.223 -0.176 0.000 1.970 22 L HA -0.215 4.125 4.340 -0.001 0.000 0.212 22 L C 2.223 178.901 176.870 -0.320 0.000 1.071 22 L CA 2.210 56.867 54.840 -0.305 0.000 0.751 22 L CB -0.845 40.898 42.059 -0.527 0.000 0.889 22 L HN 0.111 nan 8.230 nan 0.000 0.432 23 A N -0.016 122.604 122.820 -0.333 0.000 1.978 23 A HA -0.253 4.066 4.320 -0.001 0.000 0.220 23 A C 1.978 179.731 177.584 0.283 0.000 1.170 23 A CA 1.893 53.958 52.037 0.046 0.000 0.636 23 A CB -1.060 18.007 19.000 0.112 0.000 0.810 23 A HN 0.786 nan 8.150 nan 0.000 0.448 24 N N -0.994 117.782 118.700 0.127 0.000 2.396 24 N HA -0.133 4.606 4.740 -0.001 0.000 0.180 24 N C 1.796 177.323 175.510 0.028 0.000 1.028 24 N CA 1.706 54.817 53.050 0.102 0.000 0.893 24 N CB -0.866 37.675 38.487 0.090 0.000 0.967 24 N HN 0.470 nan 8.380 nan 0.000 0.440 25 F N 1.620 121.578 119.950 0.014 0.000 2.026 25 F HA -0.093 4.434 4.527 -0.001 0.000 0.296 25 F C 2.744 178.559 175.800 0.025 0.000 1.133 25 F CA 1.990 59.994 58.000 0.006 0.000 1.188 25 F CB -1.352 37.645 39.000 -0.006 0.000 0.968 25 F HN 0.141 nan 8.300 nan 0.000 0.476 26 E N 0.029 120.272 120.200 0.070 0.000 2.114 26 E HA -0.231 4.118 4.350 -0.001 0.000 0.199 26 E C 1.990 178.628 176.600 0.063 0.000 1.008 26 E CA 1.909 58.389 56.400 0.133 0.000 0.810 26 E CB -0.399 29.482 29.700 0.302 0.000 0.739 26 E HN 0.602 nan 8.360 nan 0.000 0.456 27 K N 0.013 120.397 120.400 -0.027 0.000 2.026 27 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 27 K C 1.893 178.373 176.600 -0.201 0.000 1.048 27 K CA 2.353 58.439 56.287 -0.335 0.000 0.929 27 K CB -0.906 31.153 32.500 -0.735 0.000 0.713 27 K HN 0.229 nan 8.250 nan 0.000 0.439 28 N N -0.203 118.432 118.700 -0.107 0.000 2.319 28 N HA -0.002 4.737 4.740 -0.001 0.000 0.189 28 N C 1.976 177.471 175.510 -0.026 0.000 1.042 28 N CA 0.994 54.007 53.050 -0.061 0.000 0.879 28 N CB -0.775 37.687 38.487 -0.042 0.000 1.052 28 N HN 0.011 nan 8.380 nan 0.000 0.446 29 V N 0.899 120.808 119.914 -0.009 0.000 2.944 29 V HA -0.071 4.048 4.120 -0.001 0.000 0.265 29 V C 0.634 176.733 176.094 0.010 0.000 1.125 29 V CA 1.578 63.880 62.300 0.005 0.000 1.145 29 V CB -0.684 31.146 31.823 0.012 0.000 0.725 29 V HN 0.651 nan 8.190 nan 0.000 0.510 30 S N -2.052 113.651 115.700 0.005 0.000 3.331 30 S HA 0.415 4.884 4.470 -0.001 0.000 0.316 30 S C 0.529 175.126 174.600 -0.005 0.000 1.104 30 S CA 0.004 58.212 58.200 0.013 0.000 0.977 30 S CB 1.425 64.648 63.200 0.037 0.000 1.370 30 S HN 0.294 nan 8.310 nan 0.000 0.731 31 Q N 0.711 120.514 119.800 0.005 0.000 2.477 31 Q HA 0.513 4.853 4.340 -0.001 0.000 0.252 31 Q C 0.926 176.915 176.000 -0.017 0.000 0.869 31 Q CA 1.000 56.794 55.803 -0.015 0.000 0.969 31 Q CB -0.805 27.934 28.738 0.002 0.000 1.144 31 Q HN 0.814 nan 8.270 nan 0.000 0.577 32 A N 1.587 124.428 122.820 0.036 0.000 2.159 32 A HA -0.233 4.086 4.320 -0.001 0.000 0.291 32 A C 1.331 178.968 177.584 0.089 0.000 1.319 32 A CA 1.030 53.120 52.037 0.087 0.000 0.935 32 A CB -1.576 17.499 19.000 0.124 0.000 0.993 32 A HN 0.651 nan 8.150 nan 0.000 0.354 33 I N -0.344 120.205 120.570 -0.035 0.000 2.151 33 I HA -0.292 3.877 4.170 -0.001 0.000 0.243 33 I C 1.995 178.107 176.117 -0.008 0.000 1.080 33 I CA 2.490 63.758 61.300 -0.053 0.000 1.339 33 I CB -0.653 37.199 38.000 -0.248 0.000 1.039 33 I HN 0.659 nan 8.210 nan 0.000 0.409 34 H N 0.363 119.500 119.070 0.112 0.000 2.352 34 H HA -0.144 4.411 4.556 -0.001 0.000 0.299 34 H C 2.216 177.558 175.328 0.023 0.000 1.097 34 H CA 1.905 57.986 56.048 0.055 0.000 1.311 34 H CB -0.218 29.557 29.762 0.022 0.000 1.377 34 H HN 0.345 nan 8.280 nan 0.000 0.504 35 K N 0.212 120.711 120.400 0.165 0.000 1.973 35 K HA -0.210 4.110 4.320 -0.001 0.000 0.212 35 K C 2.176 178.810 176.600 0.056 0.000 1.047 35 K CA 1.590 57.906 56.287 0.048 0.000 0.937 35 K CB -0.629 31.964 32.500 0.155 0.000 0.721 35 K HN 0.300 nan 8.250 nan 0.000 0.440 36 Y N 2.529 122.955 120.300 0.210 0.000 2.139 36 Y HA -0.326 4.224 4.550 -0.001 0.000 0.282 36 Y C 1.704 177.710 175.900 0.176 0.000 1.179 36 Y CA 1.900 60.182 58.100 0.302 0.000 1.161 36 Y CB -0.715 37.829 38.460 0.139 0.000 0.970 36 Y HN 0.181 nan 8.280 nan 0.000 0.511 37 N N -0.181 118.459 118.700 -0.099 0.000 2.104 37 N HA -0.203 4.537 4.740 -0.001 0.000 0.190 37 N C 1.973 177.366 175.510 -0.196 0.000 1.024 37 N CA 1.217 54.134 53.050 -0.223 0.000 0.853 37 N CB -0.387 38.097 38.487 -0.004 0.000 1.008 37 N HN 0.535 nan 8.380 nan 0.000 0.424 38 A N -0.183 122.533 122.820 -0.174 0.000 1.968 38 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 38 A C 1.607 179.077 177.584 -0.190 0.000 1.169 38 A CA 0.853 52.770 52.037 -0.199 0.000 0.638 38 A CB -0.635 18.207 19.000 -0.263 0.000 0.812 38 A HN 0.293 nan 8.150 nan 0.000 0.446 39 Y N 0.995 121.217 120.300 -0.131 0.000 2.070 39 Y HA -0.298 4.252 4.550 -0.001 0.000 0.280 39 Y C 2.766 178.563 175.900 -0.171 0.000 1.148 39 Y CA 1.979 60.000 58.100 -0.132 0.000 1.125 39 Y CB -0.647 37.738 38.460 -0.125 0.000 0.975 39 Y HN 0.528 nan 8.280 nan 0.000 0.492 40 R N 0.589 121.044 120.500 -0.075 0.000 2.073 40 R HA -0.161 4.179 4.340 -0.001 0.000 0.234 40 R C 2.234 178.490 176.300 -0.074 0.000 1.134 40 R CA 1.707 57.736 56.100 -0.119 0.000 0.952 40 R CB -0.740 29.432 30.300 -0.214 0.000 0.850 40 R HN 0.178 nan 8.270 nan 0.000 0.433 41 K N 1.210 121.550 120.400 -0.100 0.000 2.052 41 K HA -0.253 4.066 4.320 -0.001 0.000 0.215 41 K C 2.120 178.692 176.600 -0.047 0.000 1.053 41 K CA 2.167 58.411 56.287 -0.072 0.000 0.934 41 K CB -0.372 32.082 32.500 -0.077 0.000 0.717 41 K HN 0.336 nan 8.250 nan 0.000 0.450 42 A N 0.971 123.770 122.820 -0.035 0.000 1.851 42 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 42 A C 2.417 179.993 177.584 -0.014 0.000 1.195 42 A CA 2.418 54.442 52.037 -0.021 0.000 0.622 42 A CB -1.025 17.976 19.000 0.002 0.000 0.831 42 A HN 0.549 nan 8.150 nan 0.000 0.444 43 A N -0.736 122.083 122.820 -0.001 0.000 1.986 43 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 43 A C 2.453 180.027 177.584 -0.016 0.000 1.171 43 A CA 2.462 54.490 52.037 -0.014 0.000 0.640 43 A CB -0.972 18.015 19.000 -0.020 0.000 0.811 43 A HN 0.643 nan 8.150 nan 0.000 0.451 44 S N -0.840 114.848 115.700 -0.020 0.000 2.344 44 S HA -0.155 4.314 4.470 -0.001 0.000 0.217 44 S C 2.060 176.654 174.600 -0.010 0.000 1.033 44 S CA 1.922 60.112 58.200 -0.017 0.000 1.017 44 S CB -0.867 62.319 63.200 -0.024 0.000 0.941 44 S HN 0.990 nan 8.310 nan 0.000 0.430 45 V N 3.041 122.943 119.914 -0.020 0.000 2.282 45 V HA -0.185 3.934 4.120 -0.001 0.000 0.249 45 V C 2.273 178.360 176.094 -0.010 0.000 1.057 45 V CA 2.459 64.746 62.300 -0.022 0.000 1.032 45 V CB -1.071 30.726 31.823 -0.044 0.000 0.645 45 V HN 0.733 nan 8.190 nan 0.000 0.447 46 I N 1.196 121.760 120.570 -0.011 0.000 2.361 46 I HA 0.006 4.175 4.170 -0.001 0.000 0.251 46 I C 2.485 178.650 176.117 0.079 0.000 1.133 46 I CA 2.130 63.446 61.300 0.026 0.000 1.413 46 I CB -1.444 36.567 38.000 0.018 0.000 1.073 46 I HN 0.238 nan 8.210 nan 0.000 0.424 47 A N 1.211 124.053 122.820 0.036 0.000 1.930 47 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 47 A C 2.318 179.929 177.584 0.046 0.000 1.175 47 A CA 1.715 53.773 52.037 0.034 0.000 0.627 47 A CB -0.632 18.372 19.000 0.007 0.000 0.815 47 A HN 0.552 nan 8.150 nan 0.000 0.443 48 K N -1.731 118.700 120.400 0.052 0.000 2.288 48 K HA -0.041 4.278 4.320 -0.001 0.000 0.201 48 K C 0.096 176.753 176.600 0.095 0.000 1.048 48 K CA 0.099 56.416 56.287 0.050 0.000 0.956 48 K CB -0.144 32.376 32.500 0.033 0.000 0.746 48 K HN 0.469 nan 8.250 nan 0.000 0.461 49 Y N 2.957 123.232 120.300 -0.042 0.000 2.717 49 Y HA -0.022 4.527 4.550 -0.001 0.000 0.330 49 Y C -1.898 173.935 175.900 -0.112 0.000 1.217 49 Y CA -2.354 55.713 58.100 -0.054 0.000 1.506 49 Y CB 0.663 39.116 38.460 -0.012 0.000 1.268 49 Y HN 0.017 nan 8.280 nan 0.000 0.561 50 P HA 0.160 nan 4.420 nan 0.000 0.254 50 P C -1.051 175.693 177.300 -0.927 0.000 1.620 50 P CA 0.455 63.186 63.100 -0.616 0.000 1.050 50 P CB 0.248 31.662 31.700 -0.476 0.000 1.539 51 H N -0.836 117.824 119.070 -0.684 0.000 2.865 51 H HA 0.513 5.069 4.556 -0.001 0.000 0.372 51 H C 0.521 175.671 175.328 -0.297 0.000 1.173 51 H CA -0.754 55.006 56.048 -0.480 0.000 1.147 51 H CB 1.285 30.712 29.762 -0.559 0.000 1.805 51 H HN -0.154 nan 8.280 nan 0.000 0.553 52 K N 1.891 122.289 120.400 -0.003 0.000 2.350 52 K HA 0.294 4.613 4.320 -0.001 0.000 0.279 52 K C 0.303 176.949 176.600 0.076 0.000 1.027 52 K CA -0.243 56.057 56.287 0.023 0.000 0.969 52 K CB -0.367 32.151 32.500 0.029 0.000 0.954 52 K HN 0.524 nan 8.250 nan 0.000 0.474 53 I N 3.392 124.025 120.570 0.105 0.000 2.371 53 I HA 0.117 4.286 4.170 -0.001 0.000 0.290 53 I C 0.924 177.103 176.117 0.104 0.000 1.028 53 I CA -0.446 60.942 61.300 0.147 0.000 1.345 53 I CB 1.530 39.625 38.000 0.159 0.000 1.407 53 I HN 0.762 nan 8.210 nan 0.000 0.501 54 K N 4.396 124.854 120.400 0.097 0.000 2.230 54 K HA 0.252 4.572 4.320 -0.001 0.000 0.219 54 K C 0.823 177.468 176.600 0.074 0.000 1.033 54 K CA 0.407 56.739 56.287 0.076 0.000 0.937 54 K CB -0.538 31.996 32.500 0.056 0.000 1.018 54 K HN 0.652 nan 8.250 nan 0.000 0.463 55 S N 0.548 116.288 115.700 0.066 0.000 2.525 55 S HA 0.464 4.934 4.470 -0.001 0.000 0.278 55 S C 1.146 175.780 174.600 0.056 0.000 1.234 55 S CA -0.128 58.106 58.200 0.057 0.000 1.058 55 S CB 0.959 64.185 63.200 0.043 0.000 0.983 55 S HN 0.250 nan 8.310 nan 0.000 0.495 56 G N 1.436 110.267 108.800 0.053 0.000 2.462 56 G HA2 0.097 4.056 3.960 -0.001 0.000 0.220 56 G HA3 0.097 4.056 3.960 -0.001 0.000 0.220 56 G C 1.488 176.406 174.900 0.029 0.000 1.121 56 G CA 1.426 46.552 45.100 0.044 0.000 0.758 56 G HN 1.117 nan 8.290 nan 0.000 0.559 57 A N 0.493 123.330 122.820 0.028 0.000 2.067 57 A HA 0.027 4.346 4.320 -0.001 0.000 0.219 57 A C 2.086 179.679 177.584 0.015 0.000 1.158 57 A CA 1.900 53.948 52.037 0.018 0.000 0.661 57 A CB -0.287 18.724 19.000 0.018 0.000 0.801 57 A HN 0.527 nan 8.150 nan 0.000 0.452 58 E N -0.014 120.203 120.200 0.027 0.000 2.051 58 E HA -0.016 4.333 4.350 -0.001 0.000 0.189 58 E C 2.157 178.757 176.600 0.001 0.000 0.979 58 E CA 0.879 57.297 56.400 0.030 0.000 0.803 58 E CB -0.311 29.431 29.700 0.071 0.000 0.761 58 E HN 0.471 nan 8.360 nan 0.000 0.451 59 A N 1.541 124.364 122.820 0.005 0.000 1.881 59 A HA -0.357 3.962 4.320 -0.001 0.000 0.219 59 A C 2.492 180.041 177.584 -0.058 0.000 1.215 59 A CA 3.664 55.684 52.037 -0.030 0.000 0.648 59 A CB -1.670 17.328 19.000 -0.003 0.000 0.832 59 A HN 0.421 nan 8.150 nan 0.000 0.455 60 K N -0.158 120.223 120.400 -0.032 0.000 2.127 60 K HA -0.324 3.996 4.320 -0.001 0.000 0.212 60 K C 2.048 178.618 176.600 -0.050 0.000 1.050 60 K CA 2.865 59.132 56.287 -0.033 0.000 0.929 60 K CB -0.979 31.511 32.500 -0.017 0.000 0.715 60 K HN 0.697 nan 8.250 nan 0.000 0.457 61 K N -0.873 119.495 120.400 -0.054 0.000 2.034 61 K HA -0.101 4.218 4.320 -0.001 0.000 0.214 61 K C 0.757 177.302 176.600 -0.091 0.000 1.051 61 K CA 1.094 57.343 56.287 -0.063 0.000 0.931 61 K CB -0.592 31.870 32.500 -0.062 0.000 0.715 61 K HN 0.306 nan 8.250 nan 0.000 0.446 62 L N 1.885 123.020 121.223 -0.146 0.000 2.543 62 L HA 0.005 4.344 4.340 -0.001 0.000 0.285 62 L C -2.175 174.625 176.870 -0.117 0.000 1.236 62 L CA -1.072 53.656 54.840 -0.187 0.000 0.871 62 L CB 0.218 42.121 42.059 -0.259 0.000 1.121 62 L HN 0.182 nan 8.230 nan 0.000 0.501 63 P HA 0.301 nan 4.420 nan 0.000 0.277 63 P C 0.451 177.710 177.300 -0.069 0.000 1.240 63 P CA 0.421 63.479 63.100 -0.070 0.000 0.798 63 P CB 1.317 32.983 31.700 -0.056 0.000 0.979 64 G N 0.650 109.414 108.800 -0.060 0.000 2.397 64 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.211 64 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.211 64 G C 0.033 174.894 174.900 -0.065 0.000 1.077 64 G CA 0.141 45.205 45.100 -0.061 0.000 0.649 64 G HN 0.759 nan 8.290 nan 0.000 0.511 65 V N 1.369 121.246 119.914 -0.062 0.000 2.785 65 V HA 0.910 5.029 4.120 -0.001 0.000 0.300 65 V C 0.522 176.586 176.094 -0.049 0.000 1.062 65 V CA 1.144 63.412 62.300 -0.053 0.000 1.029 65 V CB 1.454 33.247 31.823 -0.050 0.000 1.024 65 V HN 1.921 nan 8.190 nan 0.000 0.477 66 G N 2.085 110.860 108.800 -0.042 0.000 2.649 66 G HA2 0.413 4.373 3.960 -0.001 0.000 0.290 66 G HA3 0.413 4.373 3.960 -0.001 0.000 0.290 66 G C 0.257 175.143 174.900 -0.023 0.000 1.426 66 G CA 0.374 45.453 45.100 -0.035 0.000 0.794 66 G HN 1.377 nan 8.290 nan 0.000 0.483 67 T N -0.436 114.108 114.554 -0.016 0.000 2.314 67 T HA -0.404 3.946 4.350 -0.001 0.000 0.215 67 T C 2.713 177.416 174.700 0.004 0.000 1.534 67 T CA 4.797 66.894 62.100 -0.005 0.000 1.080 67 T CB -1.102 67.762 68.868 -0.007 0.000 0.833 67 T HN 1.605 nan 8.240 nan 0.000 0.429 68 K N 0.435 120.834 120.400 -0.001 0.000 2.089 68 K HA -0.080 4.239 4.320 -0.001 0.000 0.210 68 K C 2.441 179.062 176.600 0.035 0.000 1.048 68 K CA 2.180 58.475 56.287 0.013 0.000 0.926 68 K CB -1.171 31.326 32.500 -0.005 0.000 0.714 68 K HN 0.759 nan 8.250 nan 0.000 0.448 69 I N 0.261 120.840 120.570 0.015 0.000 2.193 69 I HA -0.124 4.046 4.170 -0.001 0.000 0.240 69 I C 3.024 179.171 176.117 0.051 0.000 1.084 69 I CA 1.051 62.383 61.300 0.052 0.000 1.365 69 I CB -0.259 37.762 38.000 0.036 0.000 1.064 69 I HN 0.384 nan 8.210 nan 0.000 0.410 70 A N 0.702 123.538 122.820 0.026 0.000 1.997 70 A HA -0.332 3.988 4.320 -0.001 0.000 0.221 70 A C 2.331 179.941 177.584 0.044 0.000 1.172 70 A CA 2.604 54.657 52.037 0.028 0.000 0.645 70 A CB -1.215 17.794 19.000 0.015 0.000 0.813 70 A HN 0.494 nan 8.150 nan 0.000 0.454 71 E N -0.777 119.451 120.200 0.046 0.000 2.007 71 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 71 E C 2.338 178.982 176.600 0.073 0.000 0.999 71 E CA 2.837 59.269 56.400 0.054 0.000 0.811 71 E CB -1.407 28.323 29.700 0.049 0.000 0.762 71 E HN 0.948 nan 8.360 nan 0.000 0.450 72 K N 0.413 120.864 120.400 0.085 0.000 2.173 72 K HA -0.072 4.247 4.320 -0.001 0.000 0.207 72 K C 2.282 178.949 176.600 0.111 0.000 1.046 72 K CA 1.685 58.034 56.287 0.103 0.000 0.929 72 K CB -0.979 31.595 32.500 0.123 0.000 0.720 72 K HN 0.560 nan 8.250 nan 0.000 0.453 73 I N 0.866 121.488 120.570 0.087 0.000 2.163 73 I HA -0.252 3.918 4.170 -0.001 0.000 0.240 73 I C 2.089 178.291 176.117 0.142 0.000 1.081 73 I CA 1.496 62.846 61.300 0.084 0.000 1.353 73 I CB -0.325 37.703 38.000 0.047 0.000 1.054 73 I HN 0.381 nan 8.210 nan 0.000 0.407 74 D N 0.694 121.157 120.400 0.105 0.000 2.103 74 D HA -0.290 4.349 4.640 -0.001 0.000 0.190 74 D C 1.944 178.312 176.300 0.113 0.000 0.997 74 D CA 1.509 55.569 54.000 0.101 0.000 0.833 74 D CB -0.532 40.309 40.800 0.067 0.000 0.961 74 D HN 0.399 nan 8.370 nan 0.000 0.447 75 E N -0.700 119.563 120.200 0.106 0.000 2.219 75 E HA -0.218 4.131 4.350 -0.001 0.000 0.198 75 E C 1.887 178.550 176.600 0.106 0.000 0.998 75 E CA 0.657 57.110 56.400 0.088 0.000 0.818 75 E CB -0.174 29.573 29.700 0.079 0.000 0.741 75 E HN 0.302 nan 8.360 nan 0.000 0.477 76 F N 0.303 120.264 119.950 0.019 0.000 2.219 76 F HA -0.058 4.468 4.527 -0.001 0.000 0.294 76 F C 1.688 177.498 175.800 0.016 0.000 1.086 76 F CA 0.390 58.399 58.000 0.016 0.000 1.330 76 F CB -0.131 38.879 39.000 0.016 0.000 1.047 76 F HN 0.005 nan 8.300 nan 0.000 0.495 77 L N 1.076 122.481 121.223 0.303 0.000 1.970 77 L HA -0.167 4.172 4.340 -0.001 0.000 0.212 77 L C 2.835 179.722 176.870 0.029 0.000 1.071 77 L CA 2.175 57.133 54.840 0.197 0.000 0.751 77 L CB -2.031 40.132 42.059 0.174 0.000 0.889 77 L HN 0.266 nan 8.230 nan 0.000 0.432 78 A N -1.812 121.019 122.820 0.017 0.000 1.851 78 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 78 A C 1.482 179.024 177.584 -0.070 0.000 1.195 78 A CA 2.091 54.118 52.037 -0.016 0.000 0.622 78 A CB -0.754 18.245 19.000 -0.003 0.000 0.831 78 A HN 0.436 nan 8.150 nan 0.000 0.444 79 T N -2.666 111.828 114.554 -0.101 0.000 2.824 79 T HA 0.490 4.840 4.350 -0.001 0.000 0.282 79 T C 1.075 175.600 174.700 -0.291 0.000 0.993 79 T CA 0.276 62.285 62.100 -0.151 0.000 0.967 79 T CB 1.428 70.244 68.868 -0.088 0.000 0.960 79 T HN 0.512 nan 8.240 nan 0.000 0.441 80 G N 2.884 111.446 108.800 -0.398 0.000 2.517 80 G HA2 0.044 4.003 3.960 -0.001 0.000 0.222 80 G HA3 0.044 4.003 3.960 -0.001 0.000 0.222 80 G C 0.927 175.605 174.900 -0.370 0.000 1.109 80 G CA 1.200 45.919 45.100 -0.634 0.000 0.746 80 G HN 1.161 nan 8.290 nan 0.000 0.576 81 K N -1.281 119.007 120.400 -0.187 0.000 2.274 81 K HA 0.654 4.973 4.320 -0.001 0.000 0.255 81 K C 0.066 176.656 176.600 -0.017 0.000 1.005 81 K CA 0.737 56.979 56.287 -0.075 0.000 0.864 81 K CB -0.563 31.908 32.500 -0.050 0.000 1.013 81 K HN 1.678 nan 8.250 nan 0.000 0.519 82 L N 1.200 122.434 121.223 0.019 0.000 2.932 82 L HA 0.406 4.746 4.340 -0.001 0.000 0.225 82 L C 1.132 178.022 176.870 0.033 0.000 1.056 82 L CA 0.509 55.379 54.840 0.051 0.000 1.130 82 L CB -0.985 41.129 42.059 0.091 0.000 1.367 82 L HN 1.003 nan 8.230 nan 0.000 0.627 83 R N 0.628 121.141 120.500 0.023 0.000 2.159 83 R HA -0.306 4.034 4.340 -0.001 0.000 0.252 83 R C 2.203 178.516 176.300 0.022 0.000 1.144 83 R CA 2.862 58.973 56.100 0.018 0.000 0.961 83 R CB -0.008 30.301 30.300 0.015 0.000 0.877 83 R HN 0.859 nan 8.270 nan 0.000 0.444 84 K N 0.313 120.730 120.400 0.029 0.000 1.991 84 K HA -0.200 4.120 4.320 -0.001 0.000 0.212 84 K C 2.220 178.835 176.600 0.026 0.000 1.049 84 K CA 1.842 58.147 56.287 0.031 0.000 0.932 84 K CB -0.379 32.145 32.500 0.040 0.000 0.717 84 K HN 0.293 nan 8.250 nan 0.000 0.441 85 L N 1.360 122.601 121.223 0.030 0.000 2.042 85 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 85 L C 2.233 179.116 176.870 0.021 0.000 1.076 85 L CA 1.719 56.574 54.840 0.024 0.000 0.749 85 L CB -0.359 41.722 42.059 0.037 0.000 0.893 85 L HN 0.274 nan 8.230 nan 0.000 0.432 86 E N 0.275 120.487 120.200 0.021 0.000 2.097 86 E HA -0.322 4.027 4.350 -0.001 0.000 0.196 86 E C 2.106 178.713 176.600 0.012 0.000 1.000 86 E CA 1.414 57.822 56.400 0.014 0.000 0.804 86 E CB -0.296 29.409 29.700 0.008 0.000 0.740 86 E HN 0.549 nan 8.360 nan 0.000 0.454 87 K N 1.025 121.433 120.400 0.013 0.000 2.107 87 K HA -0.231 4.088 4.320 -0.001 0.000 0.211 87 K C 2.186 178.792 176.600 0.010 0.000 1.049 87 K CA 1.550 57.844 56.287 0.012 0.000 0.927 87 K CB -0.396 32.113 32.500 0.016 0.000 0.714 87 K HN 0.143 nan 8.250 nan 0.000 0.452 88 I N 2.578 123.154 120.570 0.010 0.000 2.267 88 I HA -0.448 3.722 4.170 -0.001 0.000 0.239 88 I C 1.894 178.015 176.117 0.006 0.000 0.984 88 I CA 2.629 63.934 61.300 0.008 0.000 1.272 88 I CB -0.900 37.104 38.000 0.007 0.000 0.976 88 I HN 0.457 nan 8.210 nan 0.000 0.407 89 R N 1.284 121.787 120.500 0.006 0.000 2.480 89 R HA -0.229 4.111 4.340 -0.001 0.000 0.243 89 R C 1.860 178.162 176.300 0.003 0.000 1.201 89 R CA 1.551 57.653 56.100 0.004 0.000 1.088 89 R CB -1.416 28.886 30.300 0.003 0.000 0.829 89 R HN 0.739 nan 8.270 nan 0.000 0.498 90 Q N 1.957 121.760 119.800 0.005 0.000 2.124 90 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 90 Q C 0.993 176.995 176.000 0.004 0.000 0.977 90 Q CA 1.474 57.279 55.803 0.005 0.000 0.850 90 Q CB -0.635 28.107 28.738 0.007 0.000 0.901 90 Q HN 0.755 nan 8.270 nan 0.000 0.429 91 D N -0.366 120.036 120.400 0.003 0.000 1.977 91 D HA -0.250 4.389 4.640 -0.001 0.000 0.064 91 D C 0.196 176.496 176.300 0.001 0.000 0.889 91 D CA 1.832 55.833 54.000 0.002 0.000 0.260 91 D CB 0.064 40.864 40.800 0.000 0.000 0.736 91 D HN 0.483 nan 8.370 nan 0.000 0.236 92 D N -1.412 118.988 120.400 -0.000 0.000 2.719 92 D HA -0.242 4.398 4.640 -0.001 0.000 0.170 92 D C 1.268 177.569 176.300 0.002 0.000 1.631 92 D CA 2.608 56.606 54.000 -0.002 0.000 1.883 92 D CB -1.498 39.297 40.800 -0.008 0.000 1.378 92 D HN 0.504 nan 8.370 nan 0.000 0.448 93 T N -1.029 113.529 114.554 0.005 0.000 2.652 93 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 93 T C 1.903 176.614 174.700 0.019 0.000 1.039 93 T CA 3.018 65.124 62.100 0.011 0.000 1.153 93 T CB -0.392 68.482 68.868 0.010 0.000 0.863 93 T HN 0.290 nan 8.240 nan 0.000 0.428 94 S N 0.972 116.682 115.700 0.016 0.000 2.387 94 S HA -0.152 4.317 4.470 -0.001 0.000 0.230 94 S C 2.317 176.934 174.600 0.029 0.000 1.035 94 S CA 1.589 59.800 58.200 0.020 0.000 1.014 94 S CB -0.802 62.406 63.200 0.012 0.000 0.836 94 S HN 0.686 nan 8.310 nan 0.000 0.466 95 S N 1.585 117.299 115.700 0.023 0.000 2.344 95 S HA -0.132 4.337 4.470 -0.001 0.000 0.217 95 S C 2.083 176.722 174.600 0.064 0.000 1.033 95 S CA 1.810 60.028 58.200 0.031 0.000 1.017 95 S CB -0.688 62.517 63.200 0.008 0.000 0.941 95 S HN 0.451 nan 8.310 nan 0.000 0.430 96 S N 1.314 117.043 115.700 0.048 0.000 2.383 96 S HA -0.022 4.448 4.470 -0.001 0.000 0.229 96 S C 1.775 176.470 174.600 0.158 0.000 1.030 96 S CA 1.399 59.647 58.200 0.079 0.000 1.002 96 S CB -0.599 62.612 63.200 0.017 0.000 0.829 96 S HN 0.521 nan 8.310 nan 0.000 0.467 97 I N 2.230 122.859 120.570 0.098 0.000 2.069 97 I HA -0.297 3.872 4.170 -0.001 0.000 0.237 97 I C 2.266 178.439 176.117 0.094 0.000 1.053 97 I CA 1.247 62.597 61.300 0.084 0.000 1.311 97 I CB -0.469 37.559 38.000 0.046 0.000 1.030 97 I HN 0.278 nan 8.210 nan 0.000 0.398 98 N N 0.553 119.304 118.700 0.083 0.000 2.091 98 N HA -0.278 4.462 4.740 -0.001 0.000 0.193 98 N C 1.797 177.350 175.510 0.070 0.000 1.021 98 N CA 1.802 54.889 53.050 0.063 0.000 0.862 98 N CB -0.701 37.824 38.487 0.062 0.000 1.018 98 N HN 0.348 nan 8.380 nan 0.000 0.429 99 F N 1.792 121.752 119.950 0.017 0.000 2.043 99 F HA -0.204 4.322 4.527 -0.001 0.000 0.297 99 F C 2.229 178.054 175.800 0.041 0.000 1.121 99 F CA 1.067 59.086 58.000 0.032 0.000 1.199 99 F CB -0.698 38.311 39.000 0.014 0.000 0.968 99 F HN -0.071 nan 8.300 nan 0.000 0.478 100 L N 0.716 121.876 121.223 -0.106 0.000 2.081 100 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 100 L C 2.478 179.213 176.870 -0.224 0.000 1.080 100 L CA 2.410 57.139 54.840 -0.185 0.000 0.754 100 L CB -1.555 40.543 42.059 0.065 0.000 0.893 100 L HN 0.309 nan 8.230 nan 0.000 0.433 101 T N -1.122 113.351 114.554 -0.133 0.000 2.803 101 T HA -0.222 4.128 4.350 -0.001 0.000 0.269 101 T C 1.964 176.604 174.700 -0.101 0.000 1.052 101 T CA 1.175 63.222 62.100 -0.089 0.000 1.136 101 T CB -0.161 68.679 68.868 -0.047 0.000 0.864 101 T HN 0.334 nan 8.240 nan 0.000 0.467 102 R N 0.515 120.912 120.500 -0.172 0.000 2.200 102 R HA -0.033 4.306 4.340 -0.001 0.000 0.234 102 R C 0.513 176.821 176.300 0.013 0.000 1.127 102 R CA 0.356 56.398 56.100 -0.096 0.000 0.989 102 R CB -0.354 29.870 30.300 -0.127 0.000 0.869 102 R HN 0.237 nan 8.270 nan 0.000 0.459 103 V N 1.744 121.644 119.914 -0.022 0.000 2.479 103 V HA -0.043 4.076 4.120 -0.001 0.000 0.281 103 V C 0.700 176.838 176.094 0.074 0.000 1.031 103 V CA 0.245 62.595 62.300 0.083 0.000 1.038 103 V CB 1.187 33.000 31.823 -0.017 0.000 0.981 103 V HN 0.110 nan 8.190 nan 0.000 0.478 104 T N 4.737 119.394 114.554 0.172 0.000 2.793 104 T HA 0.429 4.778 4.350 -0.001 0.000 0.289 104 T C 1.121 175.863 174.700 0.071 0.000 0.956 104 T CA 1.194 63.396 62.100 0.169 0.000 1.177 104 T CB -0.317 68.744 68.868 0.321 0.000 0.897 104 T HN 1.326 nan 8.240 nan 0.000 0.533 105 G N 4.786 113.469 108.800 -0.194 0.000 2.428 105 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.199 105 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.199 105 G C 0.193 174.952 174.900 -0.234 0.000 1.005 105 G CA -0.352 44.444 45.100 -0.506 0.000 0.671 105 G HN 0.730 nan 8.290 nan 0.000 0.485 106 I N 3.139 123.639 120.570 -0.117 0.000 2.347 106 I HA 0.496 4.665 4.170 -0.001 0.000 0.294 106 I C 1.283 177.361 176.117 -0.065 0.000 1.090 106 I CA 0.269 61.523 61.300 -0.077 0.000 1.314 106 I CB 0.841 38.806 38.000 -0.058 0.000 1.423 106 I HN 0.235 nan 8.210 nan 0.000 0.503 107 G N 6.899 115.664 108.800 -0.059 0.000 2.531 107 G HA2 0.400 4.360 3.960 -0.001 0.000 0.313 107 G HA3 0.400 4.360 3.960 -0.001 0.000 0.313 107 G C -1.802 173.083 174.900 -0.026 0.000 1.238 107 G CA -1.023 44.053 45.100 -0.041 0.000 0.994 107 G HN 0.347 nan 8.290 nan 0.000 0.493 108 P HA -0.077 nan 4.420 nan 0.000 0.215 108 P C 2.146 179.442 177.300 -0.006 0.000 1.153 108 P CA 2.373 65.468 63.100 -0.007 0.000 0.853 108 P CB -0.022 31.676 31.700 -0.003 0.000 0.788 109 S N 0.554 116.249 115.700 -0.007 0.000 2.348 109 S HA -0.098 4.371 4.470 -0.001 0.000 0.221 109 S C 2.237 176.833 174.600 -0.007 0.000 1.033 109 S CA 2.181 60.378 58.200 -0.005 0.000 1.010 109 S CB -1.456 61.742 63.200 -0.004 0.000 0.891 109 S HN 0.174 nan 8.310 nan 0.000 0.442 110 A N 0.875 123.686 122.820 -0.014 0.000 2.067 110 A HA 0.393 4.712 4.320 -0.001 0.000 0.219 110 A C 2.492 180.071 177.584 -0.009 0.000 1.158 110 A CA 1.720 53.749 52.037 -0.013 0.000 0.661 110 A CB -0.822 18.165 19.000 -0.022 0.000 0.801 110 A HN 0.965 nan 8.150 nan 0.000 0.452 111 A N -0.264 122.551 122.820 -0.008 0.000 1.930 111 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 111 A C 2.176 179.767 177.584 0.011 0.000 1.175 111 A CA 1.551 53.589 52.037 0.002 0.000 0.627 111 A CB -0.391 18.610 19.000 0.001 0.000 0.815 111 A HN 0.515 nan 8.150 nan 0.000 0.443 112 R N 0.035 120.539 120.500 0.008 0.000 2.096 112 R HA -0.133 4.206 4.340 -0.001 0.000 0.229 112 R C 2.205 178.510 176.300 0.008 0.000 1.134 112 R CA 2.109 58.214 56.100 0.010 0.000 0.917 112 R CB -0.297 30.007 30.300 0.007 0.000 0.832 112 R HN 0.502 nan 8.270 nan 0.000 0.430 113 K N 0.281 120.684 120.400 0.005 0.000 2.107 113 K HA -0.221 4.098 4.320 -0.001 0.000 0.211 113 K C 2.094 178.697 176.600 0.005 0.000 1.049 113 K CA 1.642 57.931 56.287 0.004 0.000 0.927 113 K CB -0.316 32.185 32.500 0.002 0.000 0.714 113 K HN 0.250 nan 8.250 nan 0.000 0.452 114 L N 0.437 121.664 121.223 0.006 0.000 2.083 114 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 114 L C 2.438 179.315 176.870 0.011 0.000 1.083 114 L CA 0.965 55.809 54.840 0.008 0.000 0.752 114 L CB -0.389 41.676 42.059 0.010 0.000 0.899 114 L HN 0.067 nan 8.230 nan 0.000 0.433 115 V N 0.011 119.935 119.914 0.016 0.000 2.307 115 V HA -0.285 3.834 4.120 -0.001 0.000 0.245 115 V C 2.017 178.116 176.094 0.008 0.000 1.045 115 V CA 1.922 64.231 62.300 0.016 0.000 1.024 115 V CB -0.298 31.539 31.823 0.023 0.000 0.651 115 V HN 0.415 nan 8.190 nan 0.000 0.449 116 D N 0.068 120.472 120.400 0.006 0.000 2.190 116 D HA -0.172 4.467 4.640 -0.001 0.000 0.200 116 D C 1.880 178.181 176.300 0.001 0.000 0.992 116 D CA 1.246 55.248 54.000 0.003 0.000 0.854 116 D CB -0.131 40.671 40.800 0.004 0.000 0.936 116 D HN 0.589 nan 8.370 nan 0.000 0.462 117 E N -0.749 119.452 120.200 0.001 0.000 2.403 117 E HA 0.250 4.599 4.350 -0.001 0.000 0.188 117 E C 1.243 177.841 176.600 -0.003 0.000 1.056 117 E CA 0.263 56.663 56.400 -0.001 0.000 0.892 117 E CB 0.374 30.073 29.700 -0.001 0.000 1.049 117 E HN 0.270 nan 8.360 nan 0.000 0.465 118 G N 1.086 109.884 108.800 -0.003 0.000 2.220 118 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.269 118 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.269 118 G C 0.641 175.536 174.900 -0.007 0.000 0.977 118 G CA 0.326 45.422 45.100 -0.006 0.000 0.634 118 G HN 0.440 nan 8.290 nan 0.000 0.539 119 I N 0.924 121.492 120.570 -0.002 0.000 2.483 119 I HA 0.718 4.887 4.170 -0.001 0.000 0.291 119 I C 1.020 177.144 176.117 0.011 0.000 1.112 119 I CA 0.711 62.010 61.300 -0.001 0.000 1.350 119 I CB -0.064 37.936 38.000 0.001 0.000 1.419 119 I HN 0.793 nan 8.210 nan 0.000 0.523 120 K N 3.539 123.940 120.400 0.001 0.000 3.413 120 K HA 0.445 4.764 4.320 -0.001 0.000 0.180 120 K C -0.482 176.092 176.600 -0.043 0.000 1.038 120 K CA 0.335 56.630 56.287 0.013 0.000 0.864 120 K CB 0.252 32.757 32.500 0.009 0.000 0.739 120 K HN 0.947 nan 8.250 nan 0.000 0.477 121 T N -3.063 111.464 114.554 -0.045 0.000 2.731 121 T HA 0.274 4.623 4.350 -0.001 0.000 0.300 121 T C 0.109 174.790 174.700 -0.032 0.000 1.283 121 T CA -1.032 60.966 62.100 -0.169 0.000 1.005 121 T CB 1.467 70.245 68.868 -0.150 0.000 1.420 121 T HN 0.018 nan 8.240 nan 0.000 0.503 122 L N 0.825 121.990 121.223 -0.098 0.000 2.168 122 L HA 0.274 4.614 4.340 -0.001 0.000 0.203 122 L C 2.877 179.698 176.870 -0.083 0.000 1.078 122 L CA 2.645 57.470 54.840 -0.025 0.000 0.780 122 L CB -1.749 40.277 42.059 -0.054 0.000 0.939 122 L HN 1.105 nan 8.230 nan 0.000 0.451 123 E N 0.458 120.604 120.200 -0.089 0.000 2.058 123 E HA -0.312 4.037 4.350 -0.001 0.000 0.194 123 E C 1.748 178.312 176.600 -0.060 0.000 0.997 123 E CA 1.941 58.297 56.400 -0.073 0.000 0.801 123 E CB -1.092 28.566 29.700 -0.071 0.000 0.746 123 E HN 0.585 nan 8.360 nan 0.000 0.450 124 D N -0.087 120.280 120.400 -0.055 0.000 2.123 124 D HA -0.100 4.540 4.640 -0.001 0.000 0.196 124 D C 1.913 178.192 176.300 -0.035 0.000 0.992 124 D CA 0.952 54.928 54.000 -0.040 0.000 0.833 124 D CB -0.310 40.469 40.800 -0.034 0.000 0.954 124 D HN 0.283 nan 8.370 nan 0.000 0.455 125 L N 0.971 122.173 121.223 -0.034 0.000 1.956 125 L HA -0.175 4.164 4.340 -0.001 0.000 0.216 125 L C 2.333 179.173 176.870 -0.049 0.000 1.073 125 L CA 1.638 56.455 54.840 -0.039 0.000 0.762 125 L CB -0.755 41.273 42.059 -0.052 0.000 0.889 125 L HN 0.001 nan 8.230 nan 0.000 0.433 126 R N -0.267 120.194 120.500 -0.065 0.000 2.174 126 R HA -0.201 4.138 4.340 -0.001 0.000 0.253 126 R C 2.090 178.361 176.300 -0.048 0.000 1.165 126 R CA 1.166 57.227 56.100 -0.065 0.000 0.984 126 R CB -0.610 29.648 30.300 -0.070 0.000 0.873 126 R HN 0.432 nan 8.270 nan 0.000 0.456 127 K N 0.460 120.835 120.400 -0.042 0.000 2.186 127 K HA -0.023 4.297 4.320 -0.001 0.000 0.202 127 K C 0.750 177.334 176.600 -0.027 0.000 1.052 127 K CA 0.819 57.086 56.287 -0.033 0.000 0.965 127 K CB -0.032 32.449 32.500 -0.031 0.000 0.746 127 K HN 0.402 nan 8.250 nan 0.000 0.457 128 N N 0.969 119.653 118.700 -0.026 0.000 2.376 128 N HA 0.026 4.765 4.740 -0.001 0.000 0.249 128 N C 0.787 176.286 175.510 -0.018 0.000 1.140 128 N CA -0.120 52.918 53.050 -0.020 0.000 0.870 128 N CB 0.753 39.231 38.487 -0.015 0.000 1.124 128 N HN 0.121 nan 8.380 nan 0.000 0.505 129 E N 2.217 122.403 120.200 -0.024 0.000 2.136 129 E HA -0.350 3.999 4.350 -0.001 0.000 0.202 129 E C 1.488 178.082 176.600 -0.010 0.000 1.019 129 E CA 1.935 58.321 56.400 -0.022 0.000 0.819 129 E CB -0.025 29.659 29.700 -0.027 0.000 0.739 129 E HN 0.560 nan 8.360 nan 0.000 0.458 130 D N -0.022 120.373 120.400 -0.007 0.000 2.315 130 D HA -0.236 4.404 4.640 -0.001 0.000 0.211 130 D C 1.291 177.593 176.300 0.004 0.000 0.977 130 D CA 1.027 55.027 54.000 -0.000 0.000 0.894 130 D CB -0.116 40.683 40.800 -0.002 0.000 0.910 130 D HN 0.277 nan 8.370 nan 0.000 0.490 131 K N -0.078 120.322 120.400 0.000 0.000 2.361 131 K HA 0.154 4.474 4.320 -0.001 0.000 0.196 131 K C 0.907 177.511 176.600 0.007 0.000 1.039 131 K CA -0.047 56.242 56.287 0.003 0.000 1.001 131 K CB 0.491 32.991 32.500 -0.001 0.000 0.795 131 K HN 0.230 nan 8.250 nan 0.000 0.495 132 L N 3.183 124.410 121.223 0.006 0.000 2.397 132 L HA 0.076 4.416 4.340 -0.001 0.000 0.271 132 L C 0.676 177.565 176.870 0.033 0.000 1.148 132 L CA -0.510 54.337 54.840 0.012 0.000 0.825 132 L CB 0.304 42.364 42.059 0.002 0.000 1.117 132 L HN 0.289 nan 8.230 nan 0.000 0.456 133 N N 0.214 118.939 118.700 0.042 0.000 2.347 133 N HA -0.045 4.694 4.740 -0.001 0.000 0.253 133 N C 0.931 176.512 175.510 0.119 0.000 1.274 133 N CA -0.642 52.457 53.050 0.081 0.000 0.941 133 N CB 0.844 39.380 38.487 0.081 0.000 1.200 133 N HN 0.676 nan 8.380 nan 0.000 0.514 134 H N -0.386 118.724 119.070 0.066 0.000 2.289 134 H HA -0.278 4.277 4.556 -0.001 0.000 0.296 134 H C 2.108 177.510 175.328 0.123 0.000 1.091 134 H CA 2.431 58.523 56.048 0.073 0.000 1.274 134 H CB -0.429 29.365 29.762 0.054 0.000 1.364 134 H HN 0.736 nan 8.280 nan 0.000 0.490 135 H N 0.749 119.730 119.070 -0.147 0.000 2.289 135 H HA -0.149 4.406 4.556 -0.001 0.000 0.296 135 H C 2.135 177.395 175.328 -0.113 0.000 1.091 135 H CA 2.333 58.279 56.048 -0.169 0.000 1.274 135 H CB -0.321 29.429 29.762 -0.020 0.000 1.364 135 H HN 0.631 nan 8.280 nan 0.000 0.490 136 Q N 0.099 119.992 119.800 0.155 0.000 2.112 136 Q HA -0.162 4.178 4.340 -0.001 0.000 0.206 136 Q C 2.653 178.674 176.000 0.034 0.000 0.987 136 Q CA 1.637 57.484 55.803 0.074 0.000 0.858 136 Q CB -0.064 28.681 28.738 0.012 0.000 0.905 136 Q HN 0.457 nan 8.270 nan 0.000 0.420 137 R N 0.034 120.525 120.500 -0.014 0.000 2.091 137 R HA -0.161 4.179 4.340 -0.001 0.000 0.238 137 R C 2.199 178.436 176.300 -0.105 0.000 1.136 137 R CA 1.231 57.295 56.100 -0.060 0.000 0.959 137 R CB -0.345 29.929 30.300 -0.043 0.000 0.856 137 R HN 0.252 nan 8.270 nan 0.000 0.437 138 I N 0.156 120.645 120.570 -0.136 0.000 2.163 138 I HA -0.117 4.053 4.170 -0.001 0.000 0.240 138 I C 2.587 178.716 176.117 0.020 0.000 1.081 138 I CA 1.557 62.804 61.300 -0.089 0.000 1.353 138 I CB -1.934 36.048 38.000 -0.029 0.000 1.054 138 I HN 0.254 nan 8.210 nan 0.000 0.407 139 G N 1.348 110.251 108.800 0.172 0.000 2.505 139 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.220 139 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.220 139 G C 1.736 176.713 174.900 0.127 0.000 1.145 139 G CA 1.107 46.366 45.100 0.265 0.000 0.761 139 G HN 0.335 nan 8.290 nan 0.000 0.571 140 L N 0.959 122.208 121.223 0.042 0.000 2.005 140 L HA 0.067 4.406 4.340 -0.001 0.000 0.207 140 L C 2.640 179.448 176.870 -0.103 0.000 1.072 140 L CA 2.632 57.459 54.840 -0.022 0.000 0.744 140 L CB -0.950 41.068 42.059 -0.069 0.000 0.895 140 L HN 0.298 nan 8.230 nan 0.000 0.433 141 K N -1.163 119.096 120.400 -0.234 0.000 2.034 141 K HA -0.270 4.050 4.320 -0.001 0.000 0.214 141 K C 1.256 177.516 176.600 -0.567 0.000 1.051 141 K CA 2.273 58.284 56.287 -0.460 0.000 0.931 141 K CB -0.387 31.681 32.500 -0.720 0.000 0.715 141 K HN 0.414 nan 8.250 nan 0.000 0.446 142 Y N -0.017 120.048 120.300 -0.392 0.000 2.583 142 Y HA 0.084 4.634 4.550 -0.001 0.000 0.294 142 Y C 1.112 176.647 175.900 -0.608 0.000 1.170 142 Y CA -0.825 56.888 58.100 -0.645 0.000 1.265 142 Y CB -0.496 37.160 38.460 -1.340 0.000 1.119 142 Y HN 0.110 nan 8.280 nan 0.000 0.522 143 F N 1.692 121.476 119.950 -0.277 0.000 2.032 143 F HA -0.346 4.180 4.527 -0.001 0.000 0.297 143 F C 1.797 177.567 175.800 -0.051 0.000 1.125 143 F CA 2.302 60.222 58.000 -0.134 0.000 1.202 143 F CB -0.089 38.867 39.000 -0.072 0.000 0.958 143 F HN 0.111 nan 8.300 nan 0.000 0.491 144 E N -0.031 120.147 120.200 -0.037 0.000 2.160 144 E HA -0.202 4.148 4.350 -0.001 0.000 0.195 144 E C 1.875 178.408 176.600 -0.111 0.000 0.991 144 E CA 1.436 57.770 56.400 -0.110 0.000 0.810 144 E CB -0.414 29.316 29.700 0.050 0.000 0.742 144 E HN 0.446 nan 8.360 nan 0.000 0.466 145 D N -0.307 120.049 120.400 -0.072 0.000 2.097 145 D HA -0.106 4.533 4.640 -0.001 0.000 0.197 145 D C 1.387 177.793 176.300 0.176 0.000 0.984 145 D CA 0.768 54.781 54.000 0.022 0.000 0.826 145 D CB -0.163 40.635 40.800 -0.004 0.000 0.973 145 D HN 0.125 nan 8.370 nan 0.000 0.460 146 F N 1.317 121.220 119.950 -0.079 0.000 2.408 146 F HA -0.019 4.507 4.527 -0.001 0.000 0.300 146 F C 2.179 177.880 175.800 -0.164 0.000 1.090 146 F CA 0.413 58.347 58.000 -0.110 0.000 1.427 146 F CB -0.745 38.214 39.000 -0.068 0.000 1.070 146 F HN 0.083 nan 8.300 nan 0.000 0.549 147 E N -0.060 120.101 120.200 -0.065 0.000 2.481 147 E HA -0.056 4.293 4.350 -0.001 0.000 0.195 147 E C 0.348 176.920 176.600 -0.047 0.000 1.047 147 E CA 0.235 56.564 56.400 -0.117 0.000 0.867 147 E CB 0.144 29.701 29.700 -0.237 0.000 0.858 147 E HN 0.270 nan 8.360 nan 0.000 0.513 148 K N 1.297 121.694 120.400 -0.005 0.000 2.211 148 K HA 0.275 4.595 4.320 -0.001 0.000 0.275 148 K C -0.271 176.336 176.600 0.012 0.000 1.024 148 K CA -0.411 55.880 56.287 0.007 0.000 0.887 148 K CB 1.448 33.961 32.500 0.021 0.000 1.084 148 K HN -0.103 nan 8.250 nan 0.000 0.463 149 R N 2.384 122.886 120.500 0.004 0.000 2.543 149 R HA 0.176 4.515 4.340 -0.001 0.000 0.277 149 R C 0.197 176.507 176.300 0.016 0.000 1.074 149 R CA -0.222 55.879 56.100 0.002 0.000 1.076 149 R CB 0.373 30.673 30.300 0.000 0.000 0.993 149 R HN 0.476 nan 8.270 nan 0.000 0.459 150 I N 5.030 125.608 120.570 0.013 0.000 2.496 150 I HA 0.123 4.293 4.170 -0.001 0.000 0.285 150 I C -1.899 174.243 176.117 0.041 0.000 1.080 150 I CA -1.827 59.489 61.300 0.028 0.000 1.404 150 I CB 0.922 38.927 38.000 0.007 0.000 1.403 150 I HN 0.252 nan 8.210 nan 0.000 0.539 151 P HA 0.246 nan 4.420 nan 0.000 0.287 151 P C 0.256 177.598 177.300 0.070 0.000 1.270 151 P CA -0.728 62.407 63.100 0.059 0.000 0.844 151 P CB 1.041 32.776 31.700 0.058 0.000 1.068 152 R N 2.006 122.558 120.500 0.087 0.000 2.159 152 R HA -0.255 4.084 4.340 -0.001 0.000 0.252 152 R C 1.526 177.890 176.300 0.107 0.000 1.144 152 R CA 2.002 58.180 56.100 0.129 0.000 0.961 152 R CB -0.299 30.089 30.300 0.146 0.000 0.877 152 R HN 0.449 nan 8.270 nan 0.000 0.444 153 E N 0.221 120.466 120.200 0.074 0.000 2.153 153 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 153 E C 1.918 178.531 176.600 0.023 0.000 0.988 153 E CA 1.290 57.721 56.400 0.052 0.000 0.811 153 E CB -0.091 29.639 29.700 0.051 0.000 0.746 153 E HN 0.589 nan 8.360 nan 0.000 0.466 154 E N 0.241 120.459 120.200 0.031 0.000 2.031 154 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 154 E C 2.153 178.716 176.600 -0.061 0.000 0.994 154 E CA 0.919 57.316 56.400 -0.006 0.000 0.800 154 E CB -0.033 29.694 29.700 0.044 0.000 0.752 154 E HN 0.123 nan 8.360 nan 0.000 0.447 155 M N 0.389 119.945 119.600 -0.073 0.000 2.108 155 M HA -0.209 4.270 4.480 -0.001 0.000 0.257 155 M C 2.282 178.427 176.300 -0.258 0.000 1.071 155 M CA 1.149 56.330 55.300 -0.199 0.000 1.093 155 M CB -0.869 31.573 32.600 -0.263 0.000 1.345 155 M HN 0.181 nan 8.290 nan 0.000 0.403 156 L N 0.474 121.607 121.223 -0.150 0.000 1.963 156 L HA -0.272 4.068 4.340 -0.001 0.000 0.220 156 L C 2.529 179.327 176.870 -0.121 0.000 1.076 156 L CA 2.137 56.916 54.840 -0.101 0.000 0.772 156 L CB -1.590 40.466 42.059 -0.006 0.000 0.892 156 L HN 0.413 nan 8.230 nan 0.000 0.435 157 Q N -1.392 118.344 119.800 -0.108 0.000 2.061 157 Q HA -0.236 4.103 4.340 -0.001 0.000 0.204 157 Q C 2.146 178.043 176.000 -0.172 0.000 0.984 157 Q CA 2.102 57.827 55.803 -0.131 0.000 0.846 157 Q CB -0.261 28.392 28.738 -0.142 0.000 0.902 157 Q HN 0.538 nan 8.270 nan 0.000 0.421 158 M N 0.228 119.736 119.600 -0.152 0.000 2.080 158 M HA -0.271 4.208 4.480 -0.001 0.000 0.260 158 M C 2.348 178.520 176.300 -0.214 0.000 1.068 158 M CA 1.738 56.947 55.300 -0.150 0.000 1.109 158 M CB -0.566 32.053 32.600 0.031 0.000 1.342 158 M HN 0.204 nan 8.290 nan 0.000 0.405 159 Q N 0.927 120.592 119.800 -0.225 0.000 2.112 159 Q HA -0.247 4.093 4.340 -0.001 0.000 0.206 159 Q C 1.607 177.510 176.000 -0.162 0.000 0.987 159 Q CA 1.895 57.567 55.803 -0.218 0.000 0.858 159 Q CB -0.068 28.515 28.738 -0.259 0.000 0.905 159 Q HN 0.500 nan 8.270 nan 0.000 0.420 160 D N 0.091 120.396 120.400 -0.157 0.000 2.088 160 D HA -0.166 4.473 4.640 -0.001 0.000 0.191 160 D C 1.986 178.179 176.300 -0.178 0.000 0.992 160 D CA 1.568 55.486 54.000 -0.137 0.000 0.831 160 D CB -0.295 40.436 40.800 -0.115 0.000 0.973 160 D HN 0.339 nan 8.370 nan 0.000 0.447 161 I N 0.662 121.077 120.570 -0.259 0.000 2.248 161 I HA -0.247 3.922 4.170 -0.001 0.000 0.248 161 I C 2.576 178.490 176.117 -0.337 0.000 1.107 161 I CA 0.579 61.673 61.300 -0.344 0.000 1.373 161 I CB -0.247 37.413 38.000 -0.568 0.000 1.055 161 I HN -0.096 nan 8.210 nan 0.000 0.418 162 V N 0.892 120.613 119.914 -0.321 0.000 2.358 162 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 162 V C 2.401 178.410 176.094 -0.141 0.000 1.047 162 V CA 1.490 63.656 62.300 -0.223 0.000 1.035 162 V CB -0.304 31.430 31.823 -0.148 0.000 0.658 162 V HN 0.346 nan 8.190 nan 0.000 0.452 163 L N 0.029 121.181 121.223 -0.119 0.000 1.971 163 L HA -0.234 4.106 4.340 -0.001 0.000 0.215 163 L C 2.495 179.332 176.870 -0.056 0.000 1.072 163 L CA 1.984 56.783 54.840 -0.067 0.000 0.758 163 L CB -1.022 41.008 42.059 -0.048 0.000 0.889 163 L HN 0.468 nan 8.230 nan 0.000 0.433 164 N N 0.250 118.903 118.700 -0.079 0.000 1.997 164 N HA -0.208 4.531 4.740 -0.001 0.000 0.198 164 N C 1.521 177.001 175.510 -0.050 0.000 1.070 164 N CA 1.470 54.483 53.050 -0.062 0.000 0.864 164 N CB -0.634 37.805 38.487 -0.080 0.000 1.066 164 N HN 0.310 nan 8.380 nan 0.000 0.425 165 E N 0.877 121.030 120.200 -0.079 0.000 2.301 165 E HA -0.139 4.210 4.350 -0.001 0.000 0.202 165 E C 2.072 178.653 176.600 -0.032 0.000 1.017 165 E CA 0.486 56.849 56.400 -0.061 0.000 0.831 165 E CB -0.432 29.215 29.700 -0.089 0.000 0.742 165 E HN 0.171 nan 8.360 nan 0.000 0.491 166 V N 1.166 121.055 119.914 -0.042 0.000 2.358 166 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 166 V C 2.328 178.493 176.094 0.119 0.000 1.047 166 V CA 1.745 64.036 62.300 -0.015 0.000 1.035 166 V CB -0.278 31.498 31.823 -0.079 0.000 0.658 166 V HN 0.208 nan 8.190 nan 0.000 0.452 167 K N -0.174 120.272 120.400 0.078 0.000 2.002 167 K HA -0.197 4.123 4.320 -0.001 0.000 0.209 167 K C 2.218 178.865 176.600 0.079 0.000 1.048 167 K CA 1.558 57.899 56.287 0.091 0.000 0.930 167 K CB -0.241 32.286 32.500 0.045 0.000 0.714 167 K HN 0.373 nan 8.250 nan 0.000 0.438 168 K N 0.757 121.184 120.400 0.045 0.000 2.107 168 K HA -0.190 4.129 4.320 -0.001 0.000 0.211 168 K C 1.979 178.606 176.600 0.046 0.000 1.049 168 K CA 1.588 57.894 56.287 0.032 0.000 0.927 168 K CB -0.286 32.220 32.500 0.011 0.000 0.714 168 K HN 0.187 nan 8.250 nan 0.000 0.452 169 L N -0.449 120.823 121.223 0.082 0.000 2.240 169 L HA 0.047 4.386 4.340 -0.001 0.000 0.211 169 L C 0.452 177.352 176.870 0.050 0.000 1.106 169 L CA 0.492 55.383 54.840 0.085 0.000 0.793 169 L CB -0.318 41.833 42.059 0.153 0.000 0.927 169 L HN 0.164 nan 8.230 nan 0.000 0.446 170 D N -1.333 119.119 120.400 0.087 0.000 2.747 170 D HA 0.164 4.803 4.640 -0.001 0.000 0.218 170 D C -2.522 173.822 176.300 0.073 0.000 1.230 170 D CA -0.838 53.157 54.000 -0.010 0.000 0.774 170 D CB 2.288 42.905 40.800 -0.305 0.000 1.667 170 D HN -0.293 nan 8.370 nan 0.000 0.499 171 P HA 0.230 nan 4.420 nan 0.000 0.274 171 P C 0.607 177.946 177.300 0.065 0.000 1.352 171 P CA 0.165 63.307 63.100 0.069 0.000 0.947 171 P CB 0.666 32.388 31.700 0.037 0.000 1.437 172 E N -1.186 119.042 120.200 0.046 0.000 2.435 172 E HA -0.022 4.327 4.350 -0.001 0.000 0.195 172 E C -0.031 176.605 176.600 0.061 0.000 1.029 172 E CA 0.002 56.395 56.400 -0.012 0.000 0.865 172 E CB -0.148 29.501 29.700 -0.086 0.000 0.833 172 E HN 0.045 nan 8.360 nan 0.000 0.510 173 Y N 0.749 121.196 120.300 0.244 0.000 2.526 173 Y HA 0.146 4.695 4.550 -0.001 0.000 0.330 173 Y C 0.268 176.238 175.900 0.117 0.000 1.156 173 Y CA -0.288 57.972 58.100 0.267 0.000 1.419 173 Y CB 0.353 38.900 38.460 0.145 0.000 1.250 173 Y HN -0.049 nan 8.280 nan 0.000 0.540 174 I N 3.701 124.482 120.570 0.352 0.000 2.404 174 I HA 0.566 4.735 4.170 -0.001 0.000 0.293 174 I C -0.425 175.789 176.117 0.162 0.000 0.992 174 I CA -0.848 60.558 61.300 0.177 0.000 1.149 174 I CB 1.387 39.439 38.000 0.087 0.000 1.315 174 I HN 0.601 nan 8.210 nan 0.000 0.446 175 A N 4.538 127.429 122.820 0.119 0.000 2.335 175 A HA 0.783 5.103 4.320 -0.001 0.000 0.304 175 A C -0.499 177.163 177.584 0.129 0.000 1.118 175 A CA -0.449 51.648 52.037 0.100 0.000 0.757 175 A CB 1.148 20.162 19.000 0.024 0.000 1.188 175 A HN 0.640 nan 8.150 nan 0.000 0.460 176 T N 1.230 115.890 114.554 0.176 0.000 2.856 176 T HA 0.557 4.906 4.350 -0.001 0.000 0.283 176 T C -0.433 174.368 174.700 0.169 0.000 1.008 176 T CA -0.549 61.665 62.100 0.191 0.000 0.997 176 T CB 1.584 70.606 68.868 0.258 0.000 0.992 176 T HN 1.343 nan 8.240 nan 0.000 0.454 177 V N 2.686 122.696 119.914 0.160 0.000 2.347 177 V HA 0.491 4.611 4.120 -0.001 0.000 0.280 177 V C 0.098 176.309 176.094 0.195 0.000 1.021 177 V CA -0.442 61.936 62.300 0.131 0.000 0.847 177 V CB -0.701 31.125 31.823 0.005 0.000 0.990 177 V HN 1.146 nan 8.190 nan 0.000 0.444 178 C N 4.814 124.163 119.300 0.080 0.000 1.664 178 C HA 0.884 5.343 4.460 -0.001 0.000 0.147 178 C C 1.950 176.881 174.990 -0.100 0.000 2.948 178 C CA 0.481 59.494 59.018 -0.008 0.000 1.904 178 C CB -0.419 27.291 27.740 -0.050 0.000 2.561 178 C HN 1.666 nan 8.230 nan 0.000 0.278 179 G N 0.930 109.576 108.800 -0.257 0.000 2.602 179 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.306 179 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.306 179 G C 1.046 175.879 174.900 -0.113 0.000 1.301 179 G CA 0.869 45.819 45.100 -0.249 0.000 0.974 179 G HN 0.878 nan 8.290 nan 0.000 0.547 180 S N -0.301 115.348 115.700 -0.084 0.000 2.359 180 S HA -0.175 4.295 4.470 -0.001 0.000 0.223 180 S C 1.962 176.551 174.600 -0.017 0.000 1.039 180 S CA 2.333 60.506 58.200 -0.045 0.000 1.042 180 S CB -0.482 62.706 63.200 -0.020 0.000 0.915 180 S HN 0.833 nan 8.310 nan 0.000 0.439 181 F N 2.952 122.846 119.950 -0.093 0.000 2.043 181 F HA -0.273 4.254 4.527 -0.001 0.000 0.297 181 F C 2.556 178.323 175.800 -0.055 0.000 1.118 181 F CA 2.209 60.169 58.000 -0.066 0.000 1.202 181 F CB -0.482 38.481 39.000 -0.061 0.000 0.965 181 F HN 0.053 nan 8.300 nan 0.000 0.482 182 R N 0.467 120.911 120.500 -0.095 0.000 2.120 182 R HA -0.101 4.238 4.340 -0.001 0.000 0.234 182 R C 1.925 178.093 176.300 -0.220 0.000 1.123 182 R CA 1.356 57.340 56.100 -0.194 0.000 0.975 182 R CB -0.356 29.938 30.300 -0.010 0.000 0.866 182 R HN 0.265 nan 8.270 nan 0.000 0.446 183 R N -0.098 120.297 120.500 -0.175 0.000 2.340 183 R HA 0.054 4.393 4.340 -0.001 0.000 0.215 183 R C 0.613 176.802 176.300 -0.184 0.000 1.017 183 R CA 0.592 56.593 56.100 -0.165 0.000 1.111 183 R CB 0.129 30.345 30.300 -0.140 0.000 1.049 183 R HN 0.594 nan 8.270 nan 0.000 0.490 184 G N 0.668 109.306 108.800 -0.270 0.000 2.166 184 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.260 184 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.260 184 G C 0.362 175.163 174.900 -0.166 0.000 0.986 184 G CA 0.353 45.297 45.100 -0.260 0.000 0.683 184 G HN 0.555 nan 8.290 nan 0.000 0.527 185 A N -0.441 122.307 122.820 -0.119 0.000 2.406 185 A HA 0.612 4.931 4.320 -0.001 0.000 0.243 185 A C 1.225 178.793 177.584 -0.028 0.000 1.082 185 A CA 1.204 53.205 52.037 -0.061 0.000 0.786 185 A CB 0.319 19.295 19.000 -0.040 0.000 1.029 185 A HN 0.685 nan 8.150 nan 0.000 0.495 186 E N 0.076 120.269 120.200 -0.012 0.000 2.347 186 E HA -0.008 4.341 4.350 -0.001 0.000 0.196 186 E C 0.296 176.915 176.600 0.032 0.000 1.008 186 E CA 1.114 57.519 56.400 0.010 0.000 0.852 186 E CB 0.011 29.712 29.700 0.001 0.000 0.783 186 E HN 0.710 nan 8.360 nan 0.000 0.505 187 S N -1.752 113.965 115.700 0.028 0.000 2.536 187 S HA 0.638 5.107 4.470 -0.001 0.000 0.271 187 S C -0.730 173.887 174.600 0.028 0.000 1.134 187 S CA -0.936 57.283 58.200 0.032 0.000 0.897 187 S CB 1.852 65.062 63.200 0.017 0.000 1.094 187 S HN -0.046 nan 8.310 nan 0.000 0.473 188 S N 0.628 116.346 115.700 0.031 0.000 2.538 188 S HA 0.665 5.134 4.470 -0.001 0.000 0.288 188 S C 1.267 175.857 174.600 -0.017 0.000 1.108 188 S CA -0.159 58.050 58.200 0.015 0.000 0.971 188 S CB 1.140 64.373 63.200 0.056 0.000 1.041 188 S HN 1.143 nan 8.310 nan 0.000 0.483 189 G N 2.845 111.621 108.800 -0.040 0.000 2.491 189 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.218 189 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.218 189 G C 0.240 175.085 174.900 -0.092 0.000 1.180 189 G CA 1.749 46.811 45.100 -0.064 0.000 0.774 189 G HN 0.829 nan 8.290 nan 0.000 0.562 190 D N -2.378 117.962 120.400 -0.101 0.000 2.895 190 D HA 0.431 5.070 4.640 -0.001 0.000 0.320 190 D C -0.683 175.553 176.300 -0.106 0.000 1.249 190 D CA -0.990 52.936 54.000 -0.125 0.000 0.997 190 D CB 0.551 41.255 40.800 -0.159 0.000 1.430 190 D HN 0.056 nan 8.370 nan 0.000 0.558 191 M N 0.463 119.999 119.600 -0.107 0.000 2.167 191 M HA 0.354 4.833 4.480 -0.001 0.000 0.333 191 M C -1.761 174.486 176.300 -0.089 0.000 1.030 191 M CA -0.510 54.734 55.300 -0.093 0.000 0.963 191 M CB 1.118 33.683 32.600 -0.058 0.000 1.589 191 M HN 0.189 nan 8.290 nan 0.000 0.431 192 D N 4.348 124.663 120.400 -0.141 0.000 2.408 192 D HA 0.462 5.102 4.640 -0.001 0.000 0.243 192 D C -1.230 175.039 176.300 -0.052 0.000 1.075 192 D CA -0.086 53.774 54.000 -0.234 0.000 0.832 192 D CB 2.448 42.816 40.800 -0.721 0.000 1.162 192 D HN 0.437 nan 8.370 nan 0.000 0.515 193 V N 3.310 123.373 119.914 0.248 0.000 2.623 193 V HA 0.348 4.467 4.120 -0.001 0.000 0.304 193 V C -1.313 175.009 176.094 0.380 0.000 1.054 193 V CA -0.782 61.685 62.300 0.278 0.000 0.882 193 V CB 1.986 33.886 31.823 0.129 0.000 1.002 193 V HN 0.374 nan 8.190 nan 0.000 0.424 194 L N 6.447 127.874 121.223 0.341 0.000 2.367 194 L HA 0.534 4.874 4.340 -0.001 0.000 0.275 194 L C -0.764 176.191 176.870 0.143 0.000 1.129 194 L CA -0.000 54.955 54.840 0.193 0.000 0.839 194 L CB 1.354 43.509 42.059 0.159 0.000 1.133 194 L HN 0.817 nan 8.230 nan 0.000 0.453 195 L N 4.721 126.008 121.223 0.106 0.000 2.376 195 L HA 0.543 4.882 4.340 -0.001 0.000 0.275 195 L C -0.332 176.657 176.870 0.197 0.000 0.987 195 L CA 0.226 55.130 54.840 0.106 0.000 0.828 195 L CB 1.985 44.041 42.059 -0.005 0.000 1.249 195 L HN 0.665 nan 8.230 nan 0.000 0.409 196 T N 3.140 117.849 114.554 0.259 0.000 2.864 196 T HA 0.579 4.928 4.350 -0.001 0.000 0.289 196 T C -1.893 173.072 174.700 0.441 0.000 1.082 196 T CA -0.442 61.856 62.100 0.330 0.000 1.009 196 T CB 1.004 70.039 68.868 0.279 0.000 1.234 196 T HN 0.634 nan 8.240 nan 0.000 0.526 197 H N 1.373 120.611 119.070 0.281 0.000 3.154 197 H HA 0.256 4.811 4.556 -0.001 0.000 0.330 197 H C -2.411 173.024 175.328 0.178 0.000 1.033 197 H CA -1.357 54.830 56.048 0.232 0.000 1.393 197 H CB 2.754 32.670 29.762 0.256 0.000 1.951 197 H HN 0.334 nan 8.280 nan 0.000 0.466 198 P HA -0.021 nan 4.420 nan 0.000 0.225 198 P C 0.577 177.869 177.300 -0.014 0.000 1.156 198 P CA 0.795 63.801 63.100 -0.156 0.000 0.787 198 P CB 0.461 32.020 31.700 -0.234 0.000 0.802 199 N N -1.451 117.297 118.700 0.080 0.000 2.309 199 N HA -0.084 4.656 4.740 -0.001 0.000 0.182 199 N C 0.102 175.783 175.510 0.285 0.000 1.018 199 N CA 0.141 53.316 53.050 0.208 0.000 0.876 199 N CB -0.239 38.419 38.487 0.284 0.000 0.972 199 N HN 0.077 nan 8.380 nan 0.000 0.434 200 F N 2.085 122.114 119.950 0.132 0.000 2.411 200 F HA 0.282 4.808 4.527 -0.001 0.000 0.350 200 F C 0.403 176.241 175.800 0.063 0.000 1.114 200 F CA -0.648 57.412 58.000 0.100 0.000 1.135 200 F CB 0.296 39.384 39.000 0.147 0.000 1.120 200 F HN -0.135 nan 8.300 nan 0.000 0.495 201 T N 0.099 114.614 114.554 -0.066 0.000 2.693 201 T HA 0.230 4.579 4.350 -0.001 0.000 0.304 201 T C 0.552 175.117 174.700 -0.226 0.000 1.471 201 T CA -0.177 61.781 62.100 -0.236 0.000 0.993 201 T CB 0.750 69.581 68.868 -0.063 0.000 1.554 201 T HN 0.444 nan 8.240 nan 0.000 0.496 202 S N -0.669 114.921 115.700 -0.183 0.000 2.559 202 S HA -0.047 4.422 4.470 -0.001 0.000 0.250 202 S C 0.211 174.772 174.600 -0.066 0.000 0.977 202 S CA 0.787 58.904 58.200 -0.139 0.000 0.958 202 S CB -0.917 62.211 63.200 -0.120 0.000 0.751 202 S HN 0.772 nan 8.310 nan 0.000 0.534 203 E N 0.661 120.847 120.200 -0.024 0.000 2.437 203 E HA 0.505 4.855 4.350 -0.001 0.000 0.238 203 E C -0.000 176.635 176.600 0.058 0.000 0.969 203 E CA -0.004 56.403 56.400 0.011 0.000 0.759 203 E CB 1.497 31.202 29.700 0.008 0.000 1.283 203 E HN 0.415 nan 8.360 nan 0.000 0.416 204 S N 0.146 115.894 115.700 0.080 0.000 3.070 204 S HA -0.154 4.316 4.470 -0.001 0.000 0.092 204 S C 0.975 175.665 174.600 0.150 0.000 0.661 204 S CA -0.043 58.231 58.200 0.123 0.000 1.475 204 S CB -0.650 62.658 63.200 0.181 0.000 0.895 204 S HN 0.252 nan 8.310 nan 0.000 0.321 205 S N 2.431 118.262 115.700 0.220 0.000 3.309 205 S HA -0.269 4.200 4.470 -0.001 0.000 0.373 205 S C 0.743 175.472 174.600 0.215 0.000 1.083 205 S CA 1.798 60.141 58.200 0.238 0.000 1.059 205 S CB -1.076 62.159 63.200 0.058 0.000 0.901 205 S HN 0.939 nan 8.310 nan 0.000 0.505 206 K N 0.471 120.982 120.400 0.186 0.000 4.564 206 K HA 0.278 4.598 4.320 -0.001 0.000 0.234 206 K C 0.208 176.695 176.600 -0.188 0.000 1.062 206 K CA -0.591 55.705 56.287 0.014 0.000 1.948 206 K CB -0.460 32.046 32.500 0.010 0.000 2.935 206 K HN 0.218 nan 8.250 nan 0.000 0.681 207 Q N 2.026 121.705 119.800 -0.202 0.000 2.369 207 Q HA -0.137 4.202 4.340 -0.001 0.000 0.365 207 Q C -1.732 174.096 176.000 -0.287 0.000 1.305 207 Q CA 0.118 55.761 55.803 -0.267 0.000 1.129 207 Q CB -1.490 27.033 28.738 -0.358 0.000 1.338 207 Q HN 0.400 nan 8.270 nan 0.000 0.370 208 P HA -0.226 nan 4.420 nan 0.000 0.216 208 P C 1.044 178.380 177.300 0.060 0.000 1.150 208 P CA 1.142 64.244 63.100 0.004 0.000 0.843 208 P CB 0.055 31.895 31.700 0.233 0.000 0.787 209 K N -0.208 120.251 120.400 0.099 0.000 2.077 209 K HA -0.179 4.141 4.320 -0.001 0.000 0.213 209 K C 2.289 178.893 176.600 0.007 0.000 1.051 209 K CA 1.405 57.745 56.287 0.089 0.000 0.929 209 K CB -1.123 31.389 32.500 0.020 0.000 0.715 209 K HN 0.262 nan 8.250 nan 0.000 0.451 210 L N 0.544 121.716 121.223 -0.085 0.000 2.043 210 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 210 L C 2.513 179.356 176.870 -0.044 0.000 1.075 210 L CA 0.869 55.698 54.840 -0.019 0.000 0.752 210 L CB -0.566 41.488 42.059 -0.009 0.000 0.891 210 L HN 0.143 nan 8.230 nan 0.000 0.432 211 L N -0.756 120.357 121.223 -0.183 0.000 2.005 211 L HA -0.205 4.134 4.340 -0.001 0.000 0.207 211 L C 2.414 179.114 176.870 -0.283 0.000 1.072 211 L CA 1.870 56.539 54.840 -0.285 0.000 0.744 211 L CB -0.828 40.984 42.059 -0.411 0.000 0.895 211 L HN 0.236 nan 8.230 nan 0.000 0.433 212 H N -0.556 118.469 119.070 -0.076 0.000 2.292 212 H HA -0.223 4.332 4.556 -0.001 0.000 0.292 212 H C 2.409 177.695 175.328 -0.071 0.000 1.100 212 H CA 2.319 58.330 56.048 -0.062 0.000 1.238 212 H CB -0.124 29.619 29.762 -0.032 0.000 1.355 212 H HN 0.301 nan 8.280 nan 0.000 0.484 213 R N 0.004 120.541 120.500 0.061 0.000 2.088 213 R HA -0.153 4.187 4.340 -0.001 0.000 0.232 213 R C 2.557 178.839 176.300 -0.029 0.000 1.136 213 R CA 1.445 57.562 56.100 0.027 0.000 0.926 213 R CB -0.893 29.433 30.300 0.042 0.000 0.837 213 R HN 0.222 nan 8.270 nan 0.000 0.429 214 V N 1.653 121.515 119.914 -0.088 0.000 2.277 214 V HA -0.275 3.844 4.120 -0.001 0.000 0.253 214 V C 2.425 178.402 176.094 -0.195 0.000 1.067 214 V CA 2.433 64.628 62.300 -0.175 0.000 1.047 214 V CB -0.483 31.145 31.823 -0.324 0.000 0.649 214 V HN 0.390 nan 8.190 nan 0.000 0.447 215 V N -1.259 118.490 119.914 -0.275 0.000 2.343 215 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 215 V C 2.336 178.350 176.094 -0.134 0.000 1.051 215 V CA 2.538 64.623 62.300 -0.358 0.000 1.036 215 V CB -1.257 30.143 31.823 -0.705 0.000 0.654 215 V HN 0.715 nan 8.190 nan 0.000 0.451 216 E N 0.147 120.313 120.200 -0.057 0.000 2.160 216 E HA -0.312 4.037 4.350 -0.001 0.000 0.195 216 E C 2.223 178.822 176.600 -0.003 0.000 0.991 216 E CA 1.743 58.142 56.400 -0.002 0.000 0.810 216 E CB -0.187 29.522 29.700 0.016 0.000 0.742 216 E HN 0.814 nan 8.360 nan 0.000 0.466 217 Q N 0.903 120.689 119.800 -0.023 0.000 2.016 217 Q HA -0.157 4.182 4.340 -0.001 0.000 0.200 217 Q C 1.992 177.992 176.000 -0.001 0.000 0.978 217 Q CA 1.406 57.201 55.803 -0.013 0.000 0.833 217 Q CB -0.205 28.516 28.738 -0.028 0.000 0.895 217 Q HN 0.212 nan 8.270 nan 0.000 0.427 218 L N 0.631 121.848 121.223 -0.009 0.000 2.131 218 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 218 L C 2.640 179.572 176.870 0.104 0.000 1.092 218 L CA 1.822 56.695 54.840 0.055 0.000 0.759 218 L CB -0.734 41.392 42.059 0.110 0.000 0.903 218 L HN 0.368 nan 8.230 nan 0.000 0.435 219 Q N 0.960 120.796 119.800 0.061 0.000 2.002 219 Q HA -0.230 4.109 4.340 -0.001 0.000 0.204 219 Q C 2.116 178.158 176.000 0.071 0.000 0.988 219 Q CA 2.435 58.284 55.803 0.077 0.000 0.843 219 Q CB -0.154 28.623 28.738 0.065 0.000 0.908 219 Q HN 0.462 nan 8.270 nan 0.000 0.420 220 K N -0.070 120.359 120.400 0.049 0.000 2.795 220 K HA 0.078 4.398 4.320 -0.001 0.000 0.223 220 K C 0.660 177.285 176.600 0.042 0.000 0.965 220 K CA 1.075 57.387 56.287 0.041 0.000 1.092 220 K CB -0.278 32.238 32.500 0.027 0.000 0.900 220 K HN 0.233 nan 8.250 nan 0.000 0.483 221 V N -1.421 118.530 119.914 0.061 0.000 3.432 221 V HA 0.226 4.346 4.120 -0.001 0.000 0.290 221 V C -0.221 175.924 176.094 0.085 0.000 1.591 221 V CA -0.432 61.900 62.300 0.054 0.000 1.069 221 V CB 0.001 31.841 31.823 0.029 0.000 0.892 221 V HN 0.651 nan 8.190 nan 0.000 0.436 222 R N -0.576 119.987 120.500 0.104 0.000 3.125 222 R HA -0.176 4.163 4.340 -0.001 0.000 0.258 222 R C -0.118 176.290 176.300 0.181 0.000 0.968 222 R CA 0.638 56.804 56.100 0.110 0.000 0.656 222 R CB -2.124 28.225 30.300 0.083 0.000 1.251 222 R HN 0.516 nan 8.270 nan 0.000 0.428 223 F N -0.587 119.354 119.950 -0.015 0.000 2.268 223 F HA 0.457 4.984 4.527 -0.001 0.000 0.262 223 F C 0.855 176.645 175.800 -0.017 0.000 0.910 223 F CA 0.065 58.042 58.000 -0.038 0.000 1.142 223 F CB 0.403 39.373 39.000 -0.049 0.000 1.229 223 F HN 0.041 nan 8.300 nan 0.000 0.781 224 I N 1.375 121.943 120.570 -0.004 0.000 2.720 224 I HA 0.132 4.301 4.170 -0.001 0.000 0.287 224 I C 1.137 177.252 176.117 -0.003 0.000 1.090 224 I CA 0.996 62.263 61.300 -0.055 0.000 1.384 224 I CB 1.349 39.426 38.000 0.128 0.000 1.420 224 I HN 0.429 nan 8.210 nan 0.000 0.575 225 T N -1.371 113.197 114.554 0.024 0.000 3.046 225 T HA 0.282 4.631 4.350 -0.001 0.000 0.270 225 T C -0.310 174.488 174.700 0.163 0.000 0.920 225 T CA -0.330 61.829 62.100 0.098 0.000 0.874 225 T CB 0.238 69.171 68.868 0.109 0.000 1.214 225 T HN 0.581 nan 8.240 nan 0.000 0.536 226 D N 0.303 120.795 120.400 0.153 0.000 2.615 226 D HA 0.589 5.229 4.640 -0.001 0.000 0.267 226 D C -1.385 174.998 176.300 0.139 0.000 1.236 226 D CA -0.455 53.653 54.000 0.180 0.000 0.839 226 D CB 1.564 42.510 40.800 0.243 0.000 1.380 226 D HN 0.007 nan 8.370 nan 0.000 0.433 227 T N 0.775 115.417 114.554 0.147 0.000 2.890 227 T HA 0.311 4.660 4.350 -0.001 0.000 0.295 227 T C 0.834 175.554 174.700 0.032 0.000 0.993 227 T CA -0.575 61.555 62.100 0.049 0.000 0.979 227 T CB 0.767 69.709 68.868 0.124 0.000 0.967 227 T HN 0.286 nan 8.240 nan 0.000 0.441 228 L N 1.298 122.401 121.223 -0.198 0.000 2.307 228 L HA 0.300 4.639 4.340 -0.001 0.000 0.211 228 L C 0.896 177.714 176.870 -0.087 0.000 1.099 228 L CA -0.079 54.653 54.840 -0.181 0.000 0.816 228 L CB -0.329 41.437 42.059 -0.488 0.000 0.952 228 L HN 0.664 nan 8.230 nan 0.000 0.455 229 S N -0.800 114.797 115.700 -0.172 0.000 2.597 229 S HA 0.462 4.932 4.470 -0.001 0.000 0.274 229 S C -0.946 173.624 174.600 -0.050 0.000 1.132 229 S CA -1.002 57.162 58.200 -0.060 0.000 0.835 229 S CB 2.451 65.647 63.200 -0.006 0.000 1.092 229 S HN 0.124 nan 8.310 nan 0.000 0.457 230 K N 0.655 121.129 120.400 0.122 0.000 2.731 230 K HA 0.493 4.812 4.320 -0.001 0.000 0.257 230 K C 0.039 176.810 176.600 0.283 0.000 1.032 230 K CA -0.276 56.196 56.287 0.309 0.000 0.983 230 K CB 1.073 33.803 32.500 0.384 0.000 1.248 230 K HN 0.963 nan 8.250 nan 0.000 0.484 231 G N 1.297 110.236 108.800 0.232 0.000 2.702 231 G HA2 0.159 4.118 3.960 -0.001 0.000 0.254 231 G HA3 0.159 4.118 3.960 -0.001 0.000 0.254 231 G C 0.255 175.276 174.900 0.203 0.000 1.380 231 G CA -0.448 44.764 45.100 0.186 0.000 1.042 231 G HN 0.664 nan 8.290 nan 0.000 0.557 232 E N -1.642 118.647 120.200 0.147 0.000 2.474 232 E HA 0.184 4.533 4.350 -0.001 0.000 0.195 232 E C 0.850 177.451 176.600 0.002 0.000 1.039 232 E CA 0.541 56.999 56.400 0.097 0.000 0.881 232 E CB 0.573 30.341 29.700 0.112 0.000 0.970 232 E HN 0.286 nan 8.360 nan 0.000 0.486 233 T N 0.145 114.725 114.554 0.043 0.000 3.449 233 T HA 0.022 4.371 4.350 -0.001 0.000 0.268 233 T C 0.345 175.084 174.700 0.065 0.000 0.996 233 T CA 0.140 62.284 62.100 0.073 0.000 1.125 233 T CB 0.375 69.318 68.868 0.124 0.000 1.172 233 T HN 0.195 nan 8.240 nan 0.000 0.430 234 K N 0.804 121.258 120.400 0.090 0.000 2.098 234 K HA 0.626 4.946 4.320 -0.001 0.000 0.244 234 K C -1.270 175.459 176.600 0.215 0.000 1.014 234 K CA -0.684 55.674 56.287 0.119 0.000 0.917 234 K CB 1.058 33.614 32.500 0.094 0.000 1.072 234 K HN 0.196 nan 8.250 nan 0.000 0.477 235 F N 0.987 120.958 119.950 0.035 0.000 2.683 235 F HA 0.326 4.852 4.527 -0.001 0.000 0.333 235 F C -2.028 173.801 175.800 0.047 0.000 1.160 235 F CA -0.617 57.405 58.000 0.037 0.000 1.099 235 F CB 1.393 40.399 39.000 0.010 0.000 1.344 235 F HN 0.512 nan 8.300 nan 0.000 0.534 236 M N 5.490 124.667 119.600 -0.705 0.000 2.464 236 M HA 0.926 5.406 4.480 -0.001 0.000 0.308 236 M C -0.155 175.626 176.300 -0.865 0.000 1.127 236 M CA -0.771 54.222 55.300 -0.511 0.000 0.913 236 M CB 2.234 34.690 32.600 -0.240 0.000 1.689 236 M HN 0.793 nan 8.290 nan 0.000 0.445 237 G N 0.745 109.257 108.800 -0.479 0.000 2.488 237 G HA2 0.612 4.571 3.960 -0.001 0.000 0.301 237 G HA3 0.612 4.571 3.960 -0.001 0.000 0.301 237 G C -2.003 172.824 174.900 -0.121 0.000 1.339 237 G CA -0.616 44.296 45.100 -0.313 0.000 0.803 237 G HN 0.544 nan 8.290 nan 0.000 0.482 238 V N -0.472 119.419 119.914 -0.038 0.000 2.834 238 V HA 0.732 4.851 4.120 -0.001 0.000 0.313 238 V C 0.608 176.619 176.094 -0.138 0.000 1.060 238 V CA -0.096 62.171 62.300 -0.056 0.000 0.989 238 V CB 1.001 32.838 31.823 0.023 0.000 1.041 238 V HN 1.531 nan 8.190 nan 0.000 0.459 239 C N 2.284 121.404 119.300 -0.300 0.000 3.332 239 C HA 0.897 5.357 4.460 -0.001 0.000 0.329 239 C C -1.117 173.467 174.990 -0.677 0.000 1.434 239 C CA -0.508 58.138 59.018 -0.620 0.000 1.314 239 C CB 1.671 28.794 27.740 -1.029 0.000 1.664 239 C HN 1.002 nan 8.230 nan 0.000 0.457 240 Q N 0.679 119.971 119.800 -0.847 0.000 2.545 240 Q HA 0.528 4.867 4.340 -0.001 0.000 0.273 240 Q C -2.039 173.859 176.000 -0.170 0.000 0.975 240 Q CA -0.529 54.969 55.803 -0.509 0.000 0.876 240 Q CB 1.933 30.258 28.738 -0.688 0.000 1.472 240 Q HN 0.830 nan 8.270 nan 0.000 0.389 241 L N 3.360 124.548 121.223 -0.058 0.000 2.453 241 L HA 0.508 4.848 4.340 -0.001 0.000 0.261 241 L C -2.128 174.721 176.870 -0.036 0.000 1.179 241 L CA -0.812 53.995 54.840 -0.055 0.000 0.813 241 L CB 0.401 42.202 42.059 -0.430 0.000 1.110 241 L HN 0.579 nan 8.230 nan 0.000 0.466 242 P HA 0.800 nan 4.420 nan 0.000 0.292 242 P C -1.365 175.976 177.300 0.070 0.000 1.304 242 P CA -0.400 62.717 63.100 0.029 0.000 0.848 242 P CB 1.741 33.459 31.700 0.030 0.000 1.260 243 S N -1.691 114.072 115.700 0.106 0.000 2.654 243 S HA 0.638 5.108 4.470 -0.001 0.000 0.267 243 S C -1.223 173.431 174.600 0.089 0.000 1.151 243 S CA -0.309 57.971 58.200 0.133 0.000 0.873 243 S CB -0.131 63.221 63.200 0.253 0.000 1.181 243 S HN 0.367 nan 8.310 nan 0.000 0.489 244 E N -0.040 120.209 120.200 0.081 0.000 2.331 244 E HA 0.838 5.187 4.350 -0.001 0.000 0.243 244 E C 0.112 176.742 176.600 0.051 0.000 0.925 244 E CA 0.722 57.155 56.400 0.056 0.000 0.760 244 E CB -0.796 28.930 29.700 0.044 0.000 1.254 244 E HN 2.570 nan 8.360 nan 0.000 0.419 250 Y N 1.369 121.686 120.300 0.027 0.000 2.712 250 Y HA 0.154 4.703 4.550 -0.001 0.000 0.333 250 Y C -1.712 174.200 175.900 0.020 0.000 1.225 250 Y CA -0.643 57.465 58.100 0.014 0.000 1.499 250 Y CB 0.362 38.819 38.460 -0.005 0.000 1.288 250 Y HN 0.310 nan 8.280 nan 0.000 0.575 251 P HA 0.027 nan 4.420 nan 0.000 0.271 251 P C -1.063 176.316 177.300 0.132 0.000 1.216 251 P CA -0.061 63.136 63.100 0.163 0.000 0.776 251 P CB 0.502 32.274 31.700 0.120 0.000 0.881 252 H N 2.297 121.355 119.070 -0.019 0.000 2.886 252 H HA 0.208 4.763 4.556 -0.001 0.000 0.329 252 H C 0.892 176.260 175.328 0.065 0.000 1.044 252 H CA 0.681 56.657 56.048 -0.120 0.000 1.456 252 H CB 0.232 29.647 29.762 -0.579 0.000 1.464 252 H HN 0.154 nan 8.280 nan 0.000 0.573 253 R N 2.742 123.240 120.500 -0.003 0.000 2.832 253 R HA 0.467 4.806 4.340 -0.001 0.000 0.271 253 R C 0.009 176.174 176.300 -0.225 0.000 0.996 253 R CA -0.998 55.061 56.100 -0.069 0.000 0.977 253 R CB 1.465 31.704 30.300 -0.103 0.000 1.168 253 R HN 0.575 nan 8.270 nan 0.000 0.482 254 R N 1.122 121.383 120.500 -0.398 0.000 2.308 254 R HA 0.426 4.765 4.340 -0.001 0.000 0.305 254 R C -0.139 176.017 176.300 -0.240 0.000 1.053 254 R CA -0.396 55.431 56.100 -0.455 0.000 0.957 254 R CB 0.875 30.819 30.300 -0.594 0.000 1.022 254 R HN 0.535 nan 8.270 nan 0.000 0.461 255 I N 1.908 122.379 120.570 -0.164 0.000 2.608 255 I HA 0.292 4.461 4.170 -0.001 0.000 0.295 255 I C -1.349 174.797 176.117 0.049 0.000 1.049 255 I CA -0.621 60.659 61.300 -0.033 0.000 1.063 255 I CB 2.269 40.282 38.000 0.022 0.000 1.248 255 I HN 0.444 nan 8.210 nan 0.000 0.424 256 D N 7.924 128.398 120.400 0.123 0.000 2.757 256 D HA 0.525 5.164 4.640 -0.001 0.000 0.249 256 D C -0.915 175.585 176.300 0.334 0.000 1.168 256 D CA -0.031 54.107 54.000 0.230 0.000 0.870 256 D CB 2.459 43.398 40.800 0.232 0.000 1.411 256 D HN 0.225 nan 8.370 nan 0.000 0.525 257 I N 1.192 121.986 120.570 0.375 0.000 2.646 257 I HA 0.539 4.709 4.170 -0.001 0.000 0.299 257 I C -0.106 176.121 176.117 0.184 0.000 1.036 257 I CA -0.813 60.644 61.300 0.261 0.000 1.074 257 I CB 2.175 40.240 38.000 0.109 0.000 1.258 257 I HN 0.201 nan 8.210 nan 0.000 0.430 258 R N 3.811 124.344 120.500 0.054 0.000 2.564 258 R HA 0.590 4.929 4.340 -0.001 0.000 0.284 258 R C -2.064 174.215 176.300 -0.034 0.000 1.031 258 R CA -0.546 55.506 56.100 -0.079 0.000 0.904 258 R CB 1.645 31.678 30.300 -0.445 0.000 1.199 258 R HN 0.575 nan 8.270 nan 0.000 0.443 259 L N 5.674 126.919 121.223 0.037 0.000 2.262 259 L HA 0.563 4.902 4.340 -0.001 0.000 0.288 259 L C -1.183 175.816 176.870 0.214 0.000 1.035 259 L CA -0.339 54.585 54.840 0.140 0.000 0.820 259 L CB 0.897 43.055 42.059 0.165 0.000 1.204 259 L HN 0.589 nan 8.230 nan 0.000 0.424 260 I N 7.575 128.241 120.570 0.160 0.000 2.377 260 I HA 0.401 4.571 4.170 -0.001 0.000 0.293 260 I C -2.095 174.018 176.117 -0.007 0.000 0.987 260 I CA -2.505 58.855 61.300 0.099 0.000 1.185 260 I CB 1.824 39.843 38.000 0.032 0.000 1.341 260 I HN 0.466 nan 8.210 nan 0.000 0.455 261 P HA 0.009 nan 4.420 nan 0.000 0.262 261 P C 0.650 177.810 177.300 -0.234 0.000 1.199 261 P CA 0.008 62.662 63.100 -0.742 0.000 0.763 261 P CB 0.396 31.633 31.700 -0.773 0.000 0.790 262 K N 4.097 124.430 120.400 -0.112 0.000 2.259 262 K HA -0.261 4.058 4.320 -0.001 0.000 0.206 262 K C 1.284 177.878 176.600 -0.011 0.000 1.044 262 K CA 2.204 58.488 56.287 -0.004 0.000 0.931 262 K CB -0.177 32.315 32.500 -0.012 0.000 0.726 262 K HN 0.515 nan 8.250 nan 0.000 0.467 263 D N -0.477 119.893 120.400 -0.049 0.000 2.317 263 D HA -0.152 4.487 4.640 -0.001 0.000 0.211 263 D C 0.370 176.705 176.300 0.058 0.000 0.966 263 D CA 0.792 54.792 54.000 -0.000 0.000 0.876 263 D CB 0.035 40.826 40.800 -0.016 0.000 0.927 263 D HN 0.455 nan 8.370 nan 0.000 0.519 264 Q N -0.423 119.408 119.800 0.052 0.000 2.241 264 Q HA 0.097 4.436 4.340 -0.001 0.000 0.296 264 Q C 0.322 176.396 176.000 0.123 0.000 0.889 264 Q CA -0.535 55.332 55.803 0.106 0.000 1.089 264 Q CB 0.201 28.997 28.738 0.097 0.000 1.195 264 Q HN 0.259 nan 8.270 nan 0.000 0.451 265 Y N 0.450 120.715 120.300 -0.058 0.000 2.145 265 Y HA -0.331 4.219 4.550 -0.001 0.000 0.286 265 Y C 1.305 177.124 175.900 -0.134 0.000 1.145 265 Y CA 1.886 59.891 58.100 -0.158 0.000 1.148 265 Y CB 0.015 38.272 38.460 -0.337 0.000 0.981 265 Y HN 0.197 nan 8.280 nan 0.000 0.507 266 Y N -1.271 119.168 120.300 0.231 0.000 2.207 266 Y HA -0.288 4.262 4.550 -0.001 0.000 0.287 266 Y C 2.821 178.754 175.900 0.054 0.000 1.156 266 Y CA 1.224 59.398 58.100 0.124 0.000 1.182 266 Y CB -1.524 37.067 38.460 0.217 0.000 0.979 266 Y HN 0.185 nan 8.280 nan 0.000 0.521 267 C N 0.206 119.615 119.300 0.181 0.000 2.425 267 C HA -0.094 4.366 4.460 -0.001 0.000 0.277 267 C C 3.048 178.080 174.990 0.069 0.000 1.280 267 C CA 0.944 60.029 59.018 0.111 0.000 1.744 267 C CB -1.582 26.199 27.740 0.069 0.000 1.989 267 C HN 0.783 nan 8.230 nan 0.000 0.491 268 G N 1.521 110.317 108.800 -0.007 0.000 2.511 268 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 268 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 268 G C 1.686 176.612 174.900 0.043 0.000 1.218 268 G CA 1.944 47.033 45.100 -0.019 0.000 0.788 268 G HN 0.429 nan 8.290 nan 0.000 0.560 269 V N 0.407 120.216 119.914 -0.175 0.000 2.317 269 V HA -0.232 3.887 4.120 -0.001 0.000 0.251 269 V C 2.681 178.832 176.094 0.095 0.000 1.065 269 V CA 1.874 64.114 62.300 -0.100 0.000 1.049 269 V CB -1.101 30.605 31.823 -0.197 0.000 0.651 269 V HN 0.261 nan 8.190 nan 0.000 0.450 270 L N 0.139 121.458 121.223 0.161 0.000 1.976 270 L HA -0.139 4.200 4.340 -0.001 0.000 0.209 270 L C 2.484 179.483 176.870 0.215 0.000 1.071 270 L CA 2.559 57.532 54.840 0.221 0.000 0.746 270 L CB -1.259 40.941 42.059 0.236 0.000 0.890 270 L HN 0.507 nan 8.230 nan 0.000 0.432 271 Y N -0.903 119.457 120.300 0.101 0.000 2.069 271 Y HA -0.350 4.200 4.550 -0.001 0.000 0.278 271 Y C 2.272 178.308 175.900 0.227 0.000 1.175 271 Y CA 2.180 60.344 58.100 0.106 0.000 1.134 271 Y CB -0.867 37.596 38.460 0.004 0.000 0.965 271 Y HN 0.217 nan 8.280 nan 0.000 0.498 272 F N 0.832 120.493 119.950 -0.482 0.000 2.546 272 F HA -0.093 4.433 4.527 -0.001 0.000 0.298 272 F C 2.261 177.902 175.800 -0.264 0.000 1.120 272 F CA 1.521 59.217 58.000 -0.506 0.000 1.456 272 F CB -0.869 38.025 39.000 -0.177 0.000 1.088 272 F HN 0.129 nan 8.300 nan 0.000 0.572 273 T N -0.698 113.832 114.554 -0.038 0.000 2.978 273 T HA 0.267 4.616 4.350 -0.001 0.000 0.262 273 T C 1.285 175.936 174.700 -0.082 0.000 1.063 273 T CA 0.852 62.915 62.100 -0.060 0.000 1.140 273 T CB -0.700 68.174 68.868 0.009 0.000 0.886 273 T HN 0.481 nan 8.240 nan 0.000 0.470 274 G N 1.546 110.332 108.800 -0.023 0.000 2.598 274 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.244 274 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.244 274 G C 0.305 175.268 174.900 0.105 0.000 1.302 274 G CA -0.145 44.979 45.100 0.040 0.000 0.903 274 G HN 1.007 nan 8.290 nan 0.000 0.575 275 S N 0.343 116.091 115.700 0.081 0.000 2.598 275 S HA 0.332 4.801 4.470 -0.001 0.000 0.256 275 S C 1.616 176.300 174.600 0.140 0.000 1.350 275 S CA 0.995 59.241 58.200 0.077 0.000 0.984 275 S CB 0.911 64.148 63.200 0.062 0.000 0.930 275 S HN 1.265 nan 8.310 nan 0.000 0.577 276 D N 1.027 121.470 120.400 0.072 0.000 2.117 276 D HA -0.167 4.472 4.640 -0.001 0.000 0.198 276 D C 2.009 178.370 176.300 0.102 0.000 0.982 276 D CA 0.960 55.005 54.000 0.075 0.000 0.828 276 D CB -0.479 40.348 40.800 0.045 0.000 0.967 276 D HN 0.490 nan 8.370 nan 0.000 0.464 277 I N 0.459 121.094 120.570 0.109 0.000 2.226 277 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 277 I C 2.490 178.702 176.117 0.158 0.000 1.100 277 I CA 0.613 61.982 61.300 0.114 0.000 1.374 277 I CB -1.274 36.791 38.000 0.109 0.000 1.057 277 I HN -0.076 nan 8.210 nan 0.000 0.413 278 F N 2.639 122.622 119.950 0.055 0.000 2.046 278 F HA -0.271 4.256 4.527 -0.001 0.000 0.297 278 F C 2.263 178.128 175.800 0.109 0.000 1.123 278 F CA 2.139 60.192 58.000 0.088 0.000 1.199 278 F CB -0.892 38.149 39.000 0.069 0.000 0.972 278 F HN 0.141 nan 8.300 nan 0.000 0.474 279 N N 0.003 118.707 118.700 0.007 0.000 2.061 279 N HA -0.267 4.472 4.740 -0.001 0.000 0.193 279 N C 2.041 177.491 175.510 -0.100 0.000 1.030 279 N CA 2.236 55.230 53.050 -0.093 0.000 0.856 279 N CB -0.422 38.111 38.487 0.077 0.000 1.023 279 N HN 0.432 nan 8.380 nan 0.000 0.424 280 K N 1.310 121.700 120.400 -0.016 0.000 2.032 280 K HA -0.148 4.171 4.320 -0.001 0.000 0.209 280 K C 1.650 178.235 176.600 -0.026 0.000 1.048 280 K CA 1.905 58.188 56.287 -0.007 0.000 0.927 280 K CB -1.389 31.127 32.500 0.028 0.000 0.712 280 K HN 0.387 nan 8.250 nan 0.000 0.441 281 N N -0.554 118.142 118.700 -0.007 0.000 2.039 281 N HA -0.133 4.606 4.740 -0.001 0.000 0.193 281 N C 2.132 177.622 175.510 -0.035 0.000 1.044 281 N CA 1.598 54.672 53.050 0.041 0.000 0.847 281 N CB -0.174 38.398 38.487 0.143 0.000 1.030 281 N HN 0.457 nan 8.380 nan 0.000 0.422 282 M N 1.573 121.062 119.600 -0.186 0.000 2.082 282 M HA -0.232 4.247 4.480 -0.001 0.000 0.258 282 M C 2.044 178.120 176.300 -0.374 0.000 1.071 282 M CA 1.756 56.784 55.300 -0.453 0.000 1.103 282 M CB -0.049 32.153 32.600 -0.662 0.000 1.307 282 M HN 0.085 nan 8.290 nan 0.000 0.409 283 R N 0.213 120.566 120.500 -0.245 0.000 2.103 283 R HA -0.146 4.193 4.340 -0.001 0.000 0.242 283 R C 2.268 178.489 176.300 -0.132 0.000 1.142 283 R CA 1.565 57.562 56.100 -0.173 0.000 0.960 283 R CB -1.119 29.119 30.300 -0.104 0.000 0.858 283 R HN 0.532 nan 8.270 nan 0.000 0.439 284 A N 1.279 124.045 122.820 -0.090 0.000 1.917 284 A HA -0.264 4.055 4.320 -0.001 0.000 0.219 284 A C 2.052 179.625 177.584 -0.019 0.000 1.182 284 A CA 1.966 53.980 52.037 -0.038 0.000 0.633 284 A CB -0.724 18.272 19.000 -0.007 0.000 0.819 284 A HN 0.400 nan 8.150 nan 0.000 0.448 285 H N 0.006 118.943 119.070 -0.222 0.000 2.357 285 H HA 0.122 4.678 4.556 -0.001 0.000 0.301 285 H C 2.209 177.383 175.328 -0.257 0.000 1.082 285 H CA 1.428 57.305 56.048 -0.286 0.000 1.342 285 H CB -0.535 28.897 29.762 -0.550 0.000 1.389 285 H HN 0.372 nan 8.280 nan 0.000 0.511 286 A N 0.295 122.904 122.820 -0.351 0.000 1.997 286 A HA -0.172 4.147 4.320 -0.001 0.000 0.221 286 A C 2.274 179.803 177.584 -0.092 0.000 1.172 286 A CA 1.769 53.651 52.037 -0.259 0.000 0.645 286 A CB -0.774 18.121 19.000 -0.175 0.000 0.813 286 A HN 0.383 nan 8.150 nan 0.000 0.454 287 L N -0.763 120.403 121.223 -0.096 0.000 2.044 287 L HA -0.090 4.249 4.340 -0.001 0.000 0.205 287 L C 2.345 179.177 176.870 -0.064 0.000 1.075 287 L CA 2.163 56.965 54.840 -0.063 0.000 0.747 287 L CB -0.941 41.092 42.059 -0.044 0.000 0.903 287 L HN 0.570 nan 8.230 nan 0.000 0.435 288 E N -0.414 119.765 120.200 -0.035 0.000 2.209 288 E HA -0.218 4.132 4.350 -0.001 0.000 0.196 288 E C 1.617 178.194 176.600 -0.038 0.000 0.993 288 E CA 1.035 57.444 56.400 0.016 0.000 0.819 288 E CB 0.211 30.018 29.700 0.178 0.000 0.745 288 E HN 0.232 nan 8.360 nan 0.000 0.477 289 K N -1.433 118.893 120.400 -0.123 0.000 2.379 289 K HA 0.106 4.425 4.320 -0.001 0.000 0.194 289 K C 1.097 177.581 176.600 -0.193 0.000 1.031 289 K CA 0.809 57.036 56.287 -0.100 0.000 1.037 289 K CB 1.220 33.672 32.500 -0.080 0.000 0.824 289 K HN 0.282 nan 8.250 nan 0.000 0.516 290 G N 1.083 109.750 108.800 -0.222 0.000 2.163 290 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.213 290 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.213 290 G C -0.146 174.414 174.900 -0.566 0.000 0.991 290 G CA -0.393 44.460 45.100 -0.411 0.000 0.653 290 G HN 0.164 nan 8.290 nan 0.000 0.518 291 F N -0.199 119.659 119.950 -0.155 0.000 2.611 291 F HA 0.819 5.346 4.527 -0.001 0.000 0.324 291 F C 0.304 176.013 175.800 -0.151 0.000 1.061 291 F CA -0.644 57.261 58.000 -0.158 0.000 0.954 291 F CB 2.152 41.035 39.000 -0.195 0.000 1.301 291 F HN 0.038 nan 8.300 nan 0.000 0.482 292 T N 2.442 117.049 114.554 0.088 0.000 2.840 292 T HA 0.711 5.061 4.350 -0.001 0.000 0.287 292 T C -1.033 173.657 174.700 -0.016 0.000 0.991 292 T CA -0.344 61.759 62.100 0.005 0.000 0.964 292 T CB 0.282 69.142 68.868 -0.014 0.000 0.954 292 T HN 0.482 nan 8.240 nan 0.000 0.438 293 I N 5.596 126.133 120.570 -0.056 0.000 2.377 293 I HA 0.454 4.623 4.170 -0.001 0.000 0.293 293 I C -0.026 176.047 176.117 -0.075 0.000 0.987 293 I CA -0.876 60.382 61.300 -0.071 0.000 1.185 293 I CB 1.631 39.565 38.000 -0.109 0.000 1.341 293 I HN 0.778 nan 8.210 nan 0.000 0.455 294 N N 3.746 122.398 118.700 -0.080 0.000 2.577 294 N HA 0.236 4.975 4.740 -0.001 0.000 0.285 294 N C 0.406 175.759 175.510 -0.262 0.000 1.309 294 N CA -0.905 52.047 53.050 -0.163 0.000 0.798 294 N CB 0.598 39.013 38.487 -0.122 0.000 1.463 294 N HN 0.496 nan 8.380 nan 0.000 0.518 295 E N -0.785 119.069 120.200 -0.577 0.000 2.455 295 E HA -0.228 4.121 4.350 -0.001 0.000 0.202 295 E C 0.045 176.360 176.600 -0.476 0.000 1.045 295 E CA 1.478 57.471 56.400 -0.678 0.000 0.872 295 E CB -0.455 28.504 29.700 -1.235 0.000 0.792 295 E HN 0.696 nan 8.360 nan 0.000 0.542 296 Y N 1.217 121.445 120.300 -0.119 0.000 2.539 296 Y HA 0.143 4.692 4.550 -0.001 0.000 0.284 296 Y C 1.652 177.529 175.900 -0.037 0.000 1.134 296 Y CA 0.740 58.793 58.100 -0.077 0.000 1.251 296 Y CB 0.253 38.663 38.460 -0.083 0.000 1.260 296 Y HN 0.148 nan 8.280 nan 0.000 0.528 297 T N -1.962 112.675 114.554 0.138 0.000 2.754 297 T HA 0.591 4.940 4.350 -0.001 0.000 0.296 297 T C -1.379 173.331 174.700 0.017 0.000 1.205 297 T CA -0.790 61.354 62.100 0.073 0.000 1.009 297 T CB 1.658 70.565 68.868 0.065 0.000 1.368 297 T HN 0.070 nan 8.240 nan 0.000 0.509 298 I N 1.308 121.870 120.570 -0.013 0.000 2.497 298 I HA 0.650 4.819 4.170 -0.001 0.000 0.284 298 I C -0.932 175.141 176.117 -0.075 0.000 1.060 298 I CA -0.840 60.417 61.300 -0.072 0.000 1.071 298 I CB 0.984 38.892 38.000 -0.154 0.000 1.216 298 I HN 0.946 nan 8.210 nan 0.000 0.442 299 R N 6.930 127.426 120.500 -0.007 0.000 2.628 299 R HA 0.642 4.982 4.340 -0.001 0.000 0.288 299 R C -3.106 173.239 176.300 0.075 0.000 0.980 299 R CA -1.916 54.192 56.100 0.014 0.000 0.891 299 R CB 1.593 31.890 30.300 -0.004 0.000 1.188 299 R HN 0.243 nan 8.270 nan 0.000 0.450 300 P HA -0.080 nan 4.420 nan 0.000 0.263 300 P C -0.326 176.915 177.300 -0.099 0.000 1.175 300 P CA 0.043 63.122 63.100 -0.035 0.000 0.761 300 P CB 0.692 32.336 31.700 -0.095 0.000 0.794 301 L N 2.590 123.700 121.223 -0.188 0.000 2.276 301 L HA 0.639 4.978 4.340 -0.001 0.000 0.286 301 L C 0.403 177.181 176.870 -0.154 0.000 1.024 301 L CA -0.819 53.939 54.840 -0.136 0.000 0.826 301 L CB 1.005 43.016 42.059 -0.079 0.000 1.211 301 L HN 0.423 nan 8.230 nan 0.000 0.422 302 G N 2.553 111.289 108.800 -0.107 0.000 2.464 302 G HA2 0.058 4.017 3.960 -0.001 0.000 0.231 302 G HA3 0.058 4.017 3.960 -0.001 0.000 0.231 302 G C 0.859 175.708 174.900 -0.086 0.000 1.267 302 G CA 0.229 45.275 45.100 -0.091 0.000 0.863 302 G HN 0.760 nan 8.290 nan 0.000 0.559 303 V N 1.928 121.795 119.914 -0.079 0.000 2.282 303 V HA -0.224 3.895 4.120 -0.001 0.000 0.249 303 V C 2.945 179.008 176.094 -0.053 0.000 1.057 303 V CA 3.299 65.559 62.300 -0.068 0.000 1.032 303 V CB -0.667 31.121 31.823 -0.059 0.000 0.645 303 V HN 0.984 nan 8.190 nan 0.000 0.447 304 T N -1.163 113.363 114.554 -0.046 0.000 2.788 304 T HA 0.023 4.372 4.350 -0.001 0.000 0.268 304 T C 1.278 175.956 174.700 -0.037 0.000 1.044 304 T CA 2.147 64.225 62.100 -0.036 0.000 1.139 304 T CB -0.376 68.473 68.868 -0.031 0.000 0.867 304 T HN 1.550 nan 8.240 nan 0.000 0.454 305 G N -0.153 108.620 108.800 -0.044 0.000 2.157 305 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.118 305 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.118 305 G C -0.219 174.658 174.900 -0.038 0.000 1.032 305 G CA -0.123 44.951 45.100 -0.043 0.000 0.697 305 G HN 0.609 nan 8.290 nan 0.000 0.495 306 V N 0.757 120.647 119.914 -0.040 0.000 2.581 306 V HA 0.820 4.940 4.120 -0.001 0.000 0.303 306 V C 0.892 176.963 176.094 -0.038 0.000 1.041 306 V CA -0.223 62.056 62.300 -0.033 0.000 0.907 306 V CB 1.876 33.681 31.823 -0.029 0.000 0.994 306 V HN 1.193 nan 8.190 nan 0.000 0.442 307 A N 3.701 126.503 122.820 -0.030 0.000 2.484 307 A HA 0.574 4.893 4.320 -0.001 0.000 0.268 307 A C 0.851 178.418 177.584 -0.029 0.000 1.114 307 A CA 0.523 52.542 52.037 -0.029 0.000 0.780 307 A CB -0.289 18.700 19.000 -0.018 0.000 1.061 307 A HN 1.124 nan 8.150 nan 0.000 0.505 308 G N 1.552 110.330 108.800 -0.036 0.000 2.611 308 G HA2 0.386 4.345 3.960 -0.001 0.000 0.273 308 G HA3 0.386 4.345 3.960 -0.001 0.000 0.273 308 G C 0.042 174.928 174.900 -0.023 0.000 1.305 308 G CA -0.584 44.496 45.100 -0.033 0.000 1.010 308 G HN 0.743 nan 8.290 nan 0.000 0.509 309 E N 0.698 120.886 120.200 -0.020 0.000 2.415 309 E HA 0.097 4.446 4.350 -0.001 0.000 0.262 309 E C -2.024 174.566 176.600 -0.016 0.000 1.038 309 E CA -0.974 55.417 56.400 -0.015 0.000 0.921 309 E CB 0.790 30.483 29.700 -0.012 0.000 0.950 309 E HN 0.159 nan 8.360 nan 0.000 0.438 310 P HA 0.121 nan 4.420 nan 0.000 0.281 310 P C -0.387 176.901 177.300 -0.021 0.000 1.286 310 P CA -0.601 62.490 63.100 -0.016 0.000 0.772 310 P CB 0.374 32.072 31.700 -0.003 0.000 0.862 311 L N 6.873 128.057 121.223 -0.065 0.000 2.499 311 L HA 0.182 4.521 4.340 -0.001 0.000 0.273 311 L C -1.487 175.385 176.870 0.004 0.000 1.195 311 L CA -1.297 53.495 54.840 -0.081 0.000 0.882 311 L CB -1.201 40.660 42.059 -0.330 0.000 1.133 311 L HN 0.340 nan 8.230 nan 0.000 0.483 312 P HA 0.133 nan 4.420 nan 0.000 0.267 312 P C -0.826 176.576 177.300 0.169 0.000 1.200 312 P CA -0.105 63.057 63.100 0.103 0.000 0.772 312 P CB 0.892 32.651 31.700 0.098 0.000 0.855 313 V N 0.162 120.172 119.914 0.160 0.000 2.623 313 V HA 0.408 4.528 4.120 -0.001 0.000 0.304 313 V C -0.419 175.747 176.094 0.121 0.000 1.054 313 V CA -0.433 61.966 62.300 0.166 0.000 0.882 313 V CB 2.009 33.956 31.823 0.206 0.000 1.002 313 V HN 0.369 nan 8.190 nan 0.000 0.424 314 D N 3.674 124.060 120.400 -0.023 0.000 2.433 314 D HA 0.286 4.925 4.640 -0.001 0.000 0.211 314 D C 0.374 176.329 176.300 -0.575 0.000 1.114 314 D CA 1.127 55.060 54.000 -0.112 0.000 0.837 314 D CB 1.013 41.792 40.800 -0.034 0.000 0.984 314 D HN 1.046 nan 8.370 nan 0.000 0.505 315 S N -1.400 113.809 115.700 -0.818 0.000 2.714 315 S HA 0.093 4.563 4.470 -0.001 0.000 0.284 315 S C 0.485 174.861 174.600 -0.374 0.000 1.019 315 S CA -0.788 56.749 58.200 -1.105 0.000 0.856 315 S CB 1.412 64.324 63.200 -0.479 0.000 1.075 315 S HN -0.147 nan 8.310 nan 0.000 0.455 316 E N 0.605 120.772 120.200 -0.054 0.000 2.147 316 E HA -0.300 4.049 4.350 -0.001 0.000 0.199 316 E C 1.580 178.444 176.600 0.441 0.000 1.005 316 E CA 2.181 58.772 56.400 0.319 0.000 0.810 316 E CB -0.272 29.711 29.700 0.471 0.000 0.736 316 E HN 0.631 nan 8.360 nan 0.000 0.460 317 Q N 0.719 120.717 119.800 0.329 0.000 2.112 317 Q HA -0.210 4.129 4.340 -0.001 0.000 0.206 317 Q C 1.692 177.803 176.000 0.185 0.000 0.987 317 Q CA 1.991 57.972 55.803 0.298 0.000 0.858 317 Q CB -0.167 28.564 28.738 -0.011 0.000 0.905 317 Q HN 0.328 nan 8.270 nan 0.000 0.420 318 D N 0.050 120.448 120.400 -0.002 0.000 2.149 318 D HA -0.158 4.481 4.640 -0.001 0.000 0.198 318 D C 1.689 177.820 176.300 -0.280 0.000 0.990 318 D CA 1.112 54.972 54.000 -0.234 0.000 0.839 318 D CB -0.294 40.345 40.800 -0.267 0.000 0.948 318 D HN 0.295 nan 8.370 nan 0.000 0.460 319 I N -0.214 120.392 120.570 0.060 0.000 2.163 319 I HA -0.274 3.895 4.170 -0.001 0.000 0.243 319 I C 1.964 178.075 176.117 -0.010 0.000 1.085 319 I CA 1.043 62.401 61.300 0.096 0.000 1.347 319 I CB -0.442 37.603 38.000 0.075 0.000 1.044 319 I HN -0.096 nan 8.210 nan 0.000 0.408 320 F N 1.470 121.442 119.950 0.038 0.000 2.161 320 F HA -0.232 4.294 4.527 -0.001 0.000 0.300 320 F C 2.274 178.094 175.800 0.034 0.000 1.089 320 F CA 1.587 59.654 58.000 0.112 0.000 1.282 320 F CB -0.540 38.582 39.000 0.203 0.000 1.010 320 F HN 0.125 nan 8.300 nan 0.000 0.485 321 D N -0.862 119.598 120.400 0.100 0.000 2.149 321 D HA -0.212 4.427 4.640 -0.001 0.000 0.198 321 D C 2.108 178.347 176.300 -0.101 0.000 0.990 321 D CA 1.440 55.403 54.000 -0.061 0.000 0.839 321 D CB -0.611 40.075 40.800 -0.190 0.000 0.948 321 D HN 0.254 nan 8.370 nan 0.000 0.460 322 Y N 1.103 121.330 120.300 -0.121 0.000 2.145 322 Y HA -0.070 4.479 4.550 -0.001 0.000 0.286 322 Y C 2.300 177.983 175.900 -0.362 0.000 1.145 322 Y CA 0.483 58.371 58.100 -0.352 0.000 1.148 322 Y CB -0.872 37.178 38.460 -0.685 0.000 0.981 322 Y HN 0.068 nan 8.280 nan 0.000 0.507 323 I N -1.510 118.944 120.570 -0.195 0.000 3.680 323 I HA 0.058 4.227 4.170 -0.001 0.000 0.306 323 I C -0.268 175.784 176.117 -0.109 0.000 1.260 323 I CA 0.167 61.282 61.300 -0.308 0.000 1.201 323 I CB -0.492 37.104 38.000 -0.674 0.000 1.009 323 I HN 0.083 nan 8.210 nan 0.000 0.467 324 Q N -0.285 119.576 119.800 0.101 0.000 2.459 324 Q HA -0.195 4.144 4.340 -0.001 0.000 0.322 324 Q C -1.548 174.757 176.000 0.509 0.000 1.427 324 Q CA 1.006 56.956 55.803 0.245 0.000 0.861 324 Q CB -2.117 26.753 28.738 0.221 0.000 1.137 324 Q HN 0.753 nan 8.270 nan 0.000 0.394 325 W N 1.115 122.541 121.300 0.210 0.000 3.032 325 W HA 0.402 5.061 4.660 -0.001 0.000 0.335 325 W C 0.288 177.017 176.519 0.350 0.000 1.154 325 W CA -1.248 56.271 57.345 0.291 0.000 1.204 325 W CB 0.976 30.632 29.460 0.327 0.000 1.416 325 W HN 0.173 nan 8.180 nan 0.000 0.521 326 R N 2.275 122.965 120.500 0.317 0.000 2.438 326 R HA 0.296 4.636 4.340 -0.001 0.000 0.287 326 R C -0.231 176.131 176.300 0.103 0.000 1.077 326 R CA -0.532 55.674 56.100 0.176 0.000 1.034 326 R CB 0.501 30.829 30.300 0.048 0.000 0.993 326 R HN 0.414 nan 8.270 nan 0.000 0.459 327 Y N 2.612 122.747 120.300 -0.274 0.000 2.683 327 Y HA -0.000 4.549 4.550 -0.001 0.000 0.340 327 Y C -0.377 175.204 175.900 -0.532 0.000 1.245 327 Y CA 0.368 57.936 58.100 -0.887 0.000 1.485 327 Y CB 0.666 38.743 38.460 -0.638 0.000 1.328 327 Y HN 0.604 nan 8.280 nan 0.000 0.603 328 R N 4.255 124.223 120.500 -0.886 0.000 2.538 328 R HA 0.241 4.580 4.340 -0.001 0.000 0.292 328 R C -0.784 175.234 176.300 -0.470 0.000 1.008 328 R CA -0.831 55.036 56.100 -0.389 0.000 0.896 328 R CB 1.575 31.746 30.300 -0.214 0.000 1.187 328 R HN 0.724 nan 8.270 nan 0.000 0.440 329 E N 3.065 123.181 120.200 -0.139 0.000 2.442 329 E HA -0.046 4.304 4.350 -0.001 0.000 0.260 329 E C -1.554 174.931 176.600 -0.191 0.000 1.148 329 E CA -1.335 55.026 56.400 -0.065 0.000 0.976 329 E CB 0.496 30.221 29.700 0.040 0.000 0.967 329 E HN 0.278 nan 8.360 nan 0.000 0.454 330 P HA -0.240 nan 4.420 nan 0.000 0.215 330 P C 0.950 178.134 177.300 -0.193 0.000 1.157 330 P CA 1.997 64.995 63.100 -0.169 0.000 0.874 330 P CB 0.038 31.680 31.700 -0.095 0.000 0.790 331 K N -1.166 119.145 120.400 -0.148 0.000 2.442 331 K HA -0.150 4.169 4.320 -0.001 0.000 0.200 331 K C 0.955 177.464 176.600 -0.152 0.000 1.045 331 K CA 1.655 57.858 56.287 -0.140 0.000 0.937 331 K CB -0.616 31.817 32.500 -0.111 0.000 0.757 331 K HN 0.079 nan 8.250 nan 0.000 0.474 332 D N 0.814 121.100 120.400 -0.190 0.000 2.379 332 D HA 0.050 4.690 4.640 -0.001 0.000 0.208 332 D C 0.854 176.975 176.300 -0.298 0.000 1.065 332 D CA 0.212 54.092 54.000 -0.200 0.000 0.848 332 D CB 0.271 40.964 40.800 -0.178 0.000 0.949 332 D HN 0.221 nan 8.370 nan 0.000 0.509 333 R N 0.292 120.518 120.500 -0.456 0.000 2.340 333 R HA 0.126 4.466 4.340 -0.001 0.000 0.215 333 R C 1.720 177.798 176.300 -0.369 0.000 1.017 333 R CA -0.067 55.556 56.100 -0.796 0.000 1.111 333 R CB -0.008 29.468 30.300 -1.373 0.000 1.049 333 R HN -0.096 nan 8.270 nan 0.000 0.490 334 S N 1.201 116.791 115.700 -0.182 0.000 2.400 334 S HA -0.224 4.245 4.470 -0.001 0.000 0.234 334 S C 0.789 175.406 174.600 0.028 0.000 1.049 334 S CA 1.903 60.064 58.200 -0.065 0.000 1.039 334 S CB -0.082 63.086 63.200 -0.053 0.000 0.856 334 S HN 0.667 nan 8.310 nan 0.000 0.465 335 E N 0.000 120.250 120.200 0.084 0.000 2.725 335 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 335 E CA 0.000 56.513 56.400 0.188 0.000 0.976 335 E CB 0.000 29.762 29.700 0.103 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440