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 2gn2_1_A DATA FIRST_RESID 3 DATA SEQUENCE ITYDLPVAIE DILEAKKRLA GKIYKTGMPR SNYFSERCKG EIFLKFENMQ DATA SEQUENCE RTGSFXIRGA FNKLSSLTEA EKRKGVVACS AGNHAQGVSL SCAMLGIDGK DATA SEQUENCE VVMPKGAPKS KVAATCDYSA EVVLHGDNFN DTIAKVSEIV ETEGRIFIPP DATA SEQUENCE YDDPKVIAGQ GTIGLEIMED LYDVDNVIVP IGGGGLIAGI AIAIKSINPT DATA SEQUENCE IKVIGVQAEN VHGMAASYYT GEITTHRTTG TLADGCDVSR PGNLTYEIVR DATA SEQUENCE ELVDDIVLVS EDEIRNSMIA LIQRNKVITE GAGALACAAL LSGKLDSHIQ DATA SEQUENCE NRKTVSIISG GNIDLSRVSQ ITGLVD 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.111 176.117 -0.010 0.000 1.063 3 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 3 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 4 T N 0.517 115.065 114.554 -0.010 0.000 2.810 4 T HA 0.916 5.266 4.350 -0.000 0.000 0.277 4 T C -0.089 174.603 174.700 -0.013 0.000 0.973 4 T CA 0.776 62.870 62.100 -0.011 0.000 0.949 4 T CB 0.894 69.757 68.868 -0.009 0.000 1.075 4 T HN 1.911 nan 8.240 nan 0.000 0.537 5 Y N -0.128 120.164 120.300 -0.013 0.000 2.470 5 Y HA 0.492 5.042 4.550 -0.000 0.000 0.341 5 Y C -0.322 175.570 175.900 -0.013 0.000 1.021 5 Y CA -1.458 56.633 58.100 -0.016 0.000 1.025 5 Y CB 1.191 39.638 38.460 -0.021 0.000 1.266 5 Y HN 0.765 nan 8.280 nan 0.000 0.448 6 D N 3.313 123.705 120.400 -0.012 0.000 2.845 6 D HA 0.365 5.005 4.640 -0.000 0.000 0.235 6 D C -0.239 176.056 176.300 -0.007 0.000 1.158 6 D CA 0.490 54.485 54.000 -0.008 0.000 0.990 6 D CB -0.577 40.219 40.800 -0.006 0.000 1.094 6 D HN 0.542 nan 8.370 nan 0.000 0.486 7 L N 1.555 122.773 121.223 -0.008 0.000 2.375 7 L HA 0.384 4.724 4.340 -0.000 0.000 0.268 7 L C -0.797 176.074 176.870 0.001 0.000 1.058 7 L CA -1.604 53.232 54.840 -0.007 0.000 0.803 7 L CB 1.414 43.465 42.059 -0.013 0.000 1.212 7 L HN 0.026 nan 8.230 nan 0.000 0.451 8 P HA -0.010 nan 4.420 nan 0.000 0.230 8 P C -0.101 177.205 177.300 0.011 0.000 1.158 8 P CA 0.723 63.831 63.100 0.013 0.000 0.769 8 P CB 0.331 32.044 31.700 0.022 0.000 0.807 9 V N -0.495 119.423 119.914 0.008 0.000 2.823 9 V HA 0.771 4.891 4.120 -0.000 0.000 0.312 9 V C -0.128 175.966 176.094 -0.000 0.000 1.072 9 V CA -0.845 61.458 62.300 0.006 0.000 0.937 9 V CB 1.873 33.702 31.823 0.010 0.000 1.013 9 V HN 0.170 nan 8.190 nan 0.000 0.430 10 A N 1.857 124.677 122.820 -0.001 0.000 2.569 10 A HA 0.770 5.090 4.320 -0.000 0.000 0.290 10 A C 0.327 177.908 177.584 -0.004 0.000 1.136 10 A CA -0.447 51.587 52.037 -0.004 0.000 0.710 10 A CB 1.088 20.086 19.000 -0.004 0.000 1.303 10 A HN 0.780 nan 8.150 nan 0.000 0.413 11 I N 0.209 120.775 120.570 -0.007 0.000 2.248 11 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 11 I C 1.829 177.944 176.117 -0.005 0.000 1.107 11 I CA 2.242 63.538 61.300 -0.007 0.000 1.373 11 I CB -0.369 37.626 38.000 -0.009 0.000 1.055 11 I HN 0.816 nan 8.210 nan 0.000 0.418 12 E N 0.533 120.731 120.200 -0.003 0.000 2.110 12 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 12 E C 1.908 178.509 176.600 0.001 0.000 0.988 12 E CA 1.541 57.940 56.400 -0.002 0.000 0.804 12 E CB -0.331 29.368 29.700 -0.002 0.000 0.745 12 E HN 0.557 nan 8.360 nan 0.000 0.458 13 D N 0.235 120.636 120.400 0.002 0.000 2.144 13 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 13 D C 1.817 178.121 176.300 0.007 0.000 0.984 13 D CA 0.830 54.833 54.000 0.005 0.000 0.834 13 D CB -0.006 40.798 40.800 0.006 0.000 0.955 13 D HN 0.167 nan 8.370 nan 0.000 0.465 14 I N 1.066 121.638 120.570 0.004 0.000 2.252 14 I HA -0.177 3.992 4.170 -0.000 0.000 0.245 14 I C 2.629 178.748 176.117 0.003 0.000 1.102 14 I CA 0.680 61.983 61.300 0.004 0.000 1.385 14 I CB -1.172 36.826 38.000 -0.003 0.000 1.064 14 I HN 0.034 nan 8.210 nan 0.000 0.414 15 L N 0.407 121.631 121.223 0.001 0.000 2.046 15 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 15 L C 2.540 179.412 176.870 0.004 0.000 1.077 15 L CA 1.293 56.133 54.840 0.000 0.000 0.747 15 L CB -0.596 41.462 42.059 -0.002 0.000 0.896 15 L HN 0.263 nan 8.230 nan 0.000 0.432 16 E N 0.279 120.483 120.200 0.006 0.000 2.077 16 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 16 E C 2.330 178.940 176.600 0.018 0.000 0.989 16 E CA 1.202 57.608 56.400 0.009 0.000 0.800 16 E CB -0.184 29.520 29.700 0.008 0.000 0.746 16 E HN 0.508 nan 8.360 nan 0.000 0.452 17 A N 1.754 124.586 122.820 0.021 0.000 1.902 17 A HA -0.250 4.069 4.320 -0.000 0.000 0.217 17 A C 2.066 179.667 177.584 0.028 0.000 1.181 17 A CA 1.672 53.730 52.037 0.035 0.000 0.623 17 A CB -0.415 18.606 19.000 0.035 0.000 0.818 17 A HN 0.081 nan 8.150 nan 0.000 0.443 18 K N -0.046 120.360 120.400 0.010 0.000 2.032 18 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 18 K C 2.031 178.628 176.600 -0.005 0.000 1.048 18 K CA 1.856 58.141 56.287 -0.005 0.000 0.927 18 K CB -0.208 32.288 32.500 -0.007 0.000 0.712 18 K HN 0.456 nan 8.250 nan 0.000 0.441 19 K N 0.223 120.626 120.400 0.005 0.000 2.009 19 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 19 K C 2.295 178.909 176.600 0.023 0.000 1.049 19 K CA 1.771 58.063 56.287 0.008 0.000 0.929 19 K CB -0.117 32.389 32.500 0.010 0.000 0.714 19 K HN 0.149 nan 8.250 nan 0.000 0.440 20 R N 0.280 120.809 120.500 0.048 0.000 2.096 20 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 20 R C 2.048 178.451 176.300 0.172 0.000 1.127 20 R CA 1.034 57.198 56.100 0.107 0.000 0.968 20 R CB -0.243 30.123 30.300 0.111 0.000 0.861 20 R HN 0.082 nan 8.270 nan 0.000 0.440 21 L N 0.517 121.778 121.223 0.063 0.000 2.341 21 L HA 0.117 4.457 4.340 -0.000 0.000 0.214 21 L C 0.823 177.559 176.870 -0.223 0.000 1.115 21 L CA 0.349 55.123 54.840 -0.109 0.000 0.820 21 L CB -0.416 41.567 42.059 -0.127 0.000 0.944 21 L HN 0.028 nan 8.230 nan 0.000 0.452 22 A N -0.034 122.710 122.820 -0.127 0.000 2.566 22 A HA 0.369 4.689 4.320 -0.000 0.000 0.245 22 A C 1.566 179.038 177.584 -0.188 0.000 1.056 22 A CA 0.572 52.522 52.037 -0.146 0.000 0.757 22 A CB -0.790 18.174 19.000 -0.059 0.000 0.979 22 A HN 0.669 nan 8.150 nan 0.000 0.508 23 G N 1.877 110.504 108.800 -0.287 0.000 2.179 23 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 23 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 23 G C 0.753 175.468 174.900 -0.308 0.000 1.010 23 G CA 0.949 45.924 45.100 -0.208 0.000 0.736 23 G HN 0.762 nan 8.290 nan 0.000 0.513 24 K N -1.340 118.707 120.400 -0.588 0.000 2.625 24 K HA 0.345 4.665 4.320 -0.000 0.000 0.202 24 K C 0.773 176.926 176.600 -0.745 0.000 1.412 24 K CA 0.394 56.352 56.287 -0.548 0.000 0.989 24 K CB 0.560 32.708 32.500 -0.588 0.000 1.682 24 K HN 0.301 nan 8.250 nan 0.000 0.496 25 I N 1.968 122.049 120.570 -0.816 0.000 2.441 25 I HA 0.324 4.494 4.170 -0.000 0.000 0.295 25 I C -0.524 175.241 176.117 -0.587 0.000 0.994 25 I CA -0.883 60.069 61.300 -0.579 0.000 1.144 25 I CB 0.736 38.473 38.000 -0.439 0.000 1.314 25 I HN 0.073 nan 8.210 nan 0.000 0.445 26 Y N 3.282 123.528 120.300 -0.089 0.000 2.509 26 Y HA 0.346 4.896 4.550 -0.000 0.000 0.341 26 Y C 0.683 176.570 175.900 -0.021 0.000 1.038 26 Y CA -0.885 57.186 58.100 -0.048 0.000 1.089 26 Y CB 1.582 40.021 38.460 -0.035 0.000 1.241 26 Y HN 0.416 nan 8.280 nan 0.000 0.468 27 K N 1.740 122.239 120.400 0.166 0.000 2.489 27 K HA 0.079 4.399 4.320 -0.000 0.000 0.278 27 K C -0.340 176.323 176.600 0.104 0.000 1.000 27 K CA -0.047 56.298 56.287 0.097 0.000 1.012 27 K CB 0.375 32.919 32.500 0.074 0.000 0.903 27 K HN 0.838 nan 8.250 nan 0.000 0.485 28 T N 1.055 115.661 114.554 0.087 0.000 2.922 28 T HA 0.394 4.744 4.350 -0.000 0.000 0.285 28 T C 0.687 175.435 174.700 0.080 0.000 1.005 28 T CA -0.785 61.380 62.100 0.108 0.000 1.061 28 T CB 1.535 70.484 68.868 0.135 0.000 1.007 28 T HN 0.603 nan 8.240 nan 0.000 0.502 29 G N 0.936 109.806 108.800 0.117 0.000 2.559 29 G HA2 0.418 4.378 3.960 -0.000 0.000 0.235 29 G HA3 0.418 4.378 3.960 -0.000 0.000 0.235 29 G C -0.262 174.565 174.900 -0.121 0.000 1.266 29 G CA -0.655 44.479 45.100 0.056 0.000 0.847 29 G HN 0.898 nan 8.290 nan 0.000 0.583 30 M N 3.197 122.694 119.600 -0.171 0.000 2.850 30 M HA 0.244 4.723 4.480 -0.000 0.000 0.288 30 M C -2.549 173.676 176.300 -0.125 0.000 1.450 30 M CA -1.484 53.670 55.300 -0.243 0.000 0.555 30 M CB 1.807 34.326 32.600 -0.136 0.000 1.507 30 M HN 0.375 nan 8.290 nan 0.000 0.415 31 P HA 0.230 nan 4.420 nan 0.000 0.276 31 P C -1.006 176.288 177.300 -0.011 0.000 1.252 31 P CA -0.392 62.687 63.100 -0.035 0.000 0.802 31 P CB 0.818 32.496 31.700 -0.037 0.000 1.035 32 R N 0.655 121.126 120.500 -0.049 0.000 2.537 32 R HA 0.195 4.535 4.340 -0.000 0.000 0.280 32 R C 0.123 176.308 176.300 -0.191 0.000 1.058 32 R CA 0.063 55.921 56.100 -0.404 0.000 1.057 32 R CB 0.112 30.144 30.300 -0.448 0.000 0.973 32 R HN 0.428 nan 8.270 nan 0.000 0.438 33 S N 2.355 117.947 115.700 -0.181 0.000 2.420 33 S HA 0.058 4.527 4.470 -0.000 0.000 0.313 33 S C 0.812 175.430 174.600 0.031 0.000 1.079 33 S CA -0.756 57.463 58.200 0.032 0.000 1.104 33 S CB 0.943 64.258 63.200 0.193 0.000 0.969 33 S HN 0.767 nan 8.310 nan 0.000 0.471 34 N N 4.174 122.903 118.700 0.049 0.000 2.120 34 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 34 N C 1.449 177.001 175.510 0.069 0.000 1.024 34 N CA 1.950 55.020 53.050 0.032 0.000 0.852 34 N CB -0.393 38.118 38.487 0.040 0.000 1.003 34 N HN 0.811 nan 8.380 nan 0.000 0.424 35 Y N -0.144 120.161 120.300 0.008 0.000 2.114 35 Y HA -0.117 4.433 4.550 -0.000 0.000 0.284 35 Y C 1.646 177.474 175.900 -0.119 0.000 1.143 35 Y CA 1.725 59.781 58.100 -0.074 0.000 1.135 35 Y CB -0.704 37.679 38.460 -0.128 0.000 0.980 35 Y HN 0.085 nan 8.280 nan 0.000 0.499 36 F N -0.310 119.597 119.950 -0.072 0.000 2.234 36 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 36 F C 2.604 178.298 175.800 -0.176 0.000 1.087 36 F CA 1.626 59.533 58.000 -0.155 0.000 1.340 36 F CB -0.655 38.334 39.000 -0.019 0.000 1.031 36 F HN -0.034 nan 8.300 nan 0.000 0.500 37 S N -0.303 115.402 115.700 0.010 0.000 2.356 37 S HA -0.168 4.301 4.470 -0.000 0.000 0.223 37 S C 1.965 176.506 174.600 -0.097 0.000 1.032 37 S CA 1.249 59.413 58.200 -0.059 0.000 1.005 37 S CB -0.287 62.853 63.200 -0.099 0.000 0.867 37 S HN 0.389 nan 8.310 nan 0.000 0.449 38 E N 0.980 121.098 120.200 -0.137 0.000 2.051 38 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 38 E C 2.352 178.829 176.600 -0.206 0.000 0.991 38 E CA 0.734 57.041 56.400 -0.154 0.000 0.799 38 E CB -0.165 29.443 29.700 -0.153 0.000 0.748 38 E HN 0.248 nan 8.360 nan 0.000 0.449 39 R N 0.380 120.668 120.500 -0.354 0.000 2.081 39 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 39 R C 2.325 178.521 176.300 -0.173 0.000 1.131 39 R CA 0.958 56.851 56.100 -0.344 0.000 0.960 39 R CB -0.939 29.024 30.300 -0.562 0.000 0.856 39 R HN 0.270 nan 8.270 nan 0.000 0.436 40 C N 0.412 119.642 119.300 -0.116 0.000 2.618 40 C HA 0.190 4.650 4.460 -0.000 0.000 0.264 40 C C 0.694 175.662 174.990 -0.037 0.000 1.334 40 C CA -0.514 58.478 59.018 -0.043 0.000 1.731 40 C CB -0.726 27.022 27.740 0.013 0.000 1.852 40 C HN 0.492 nan 8.230 nan 0.000 0.566 41 K N 0.387 120.754 120.400 -0.055 0.000 3.035 41 K HA -0.167 4.153 4.320 -0.000 0.000 0.262 41 K C 0.292 176.878 176.600 -0.024 0.000 1.024 41 K CA 0.466 56.728 56.287 -0.041 0.000 0.748 41 K CB -1.729 30.749 32.500 -0.036 0.000 1.247 41 K HN 0.763 nan 8.250 nan 0.000 0.482 42 G N -0.100 108.687 108.800 -0.022 0.000 2.623 42 G HA2 0.387 4.347 3.960 -0.000 0.000 0.290 42 G HA3 0.387 4.347 3.960 -0.000 0.000 0.290 42 G C -1.469 173.420 174.900 -0.018 0.000 1.437 42 G CA -0.911 44.185 45.100 -0.006 0.000 0.798 42 G HN -0.008 nan 8.290 nan 0.000 0.488 43 E N 0.464 120.664 120.200 -0.001 0.000 2.290 43 E HA 0.311 4.661 4.350 -0.000 0.000 0.277 43 E C -0.195 176.373 176.600 -0.053 0.000 1.035 43 E CA -0.079 56.288 56.400 -0.055 0.000 0.873 43 E CB 1.642 31.382 29.700 0.066 0.000 1.029 43 E HN 0.200 nan 8.360 nan 0.000 0.419 44 I N 3.887 124.315 120.570 -0.236 0.000 2.465 44 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 44 I C -0.412 175.470 176.117 -0.392 0.000 1.014 44 I CA -0.738 60.478 61.300 -0.139 0.000 1.093 44 I CB 0.699 38.686 38.000 -0.021 0.000 1.267 44 I HN 0.290 nan 8.210 nan 0.000 0.431 45 F N 5.478 125.379 119.950 -0.081 0.000 2.532 45 F HA 0.553 5.080 4.527 -0.000 0.000 0.321 45 F C -0.053 175.638 175.800 -0.181 0.000 1.089 45 F CA -0.735 57.191 58.000 -0.124 0.000 0.926 45 F CB 1.741 40.667 39.000 -0.124 0.000 1.168 45 F HN 0.091 nan 8.300 nan 0.000 0.459 46 L N 3.211 124.371 121.223 -0.105 0.000 2.280 46 L HA 0.444 4.784 4.340 -0.000 0.000 0.287 46 L C -0.307 176.325 176.870 -0.396 0.000 1.023 46 L CA -1.013 53.689 54.840 -0.230 0.000 0.819 46 L CB 1.294 43.226 42.059 -0.212 0.000 1.212 46 L HN 0.410 nan 8.230 nan 0.000 0.420 47 K N 3.665 123.951 120.400 -0.191 0.000 2.310 47 K HA 0.230 4.550 4.320 -0.000 0.000 0.290 47 K C -0.499 176.110 176.600 0.015 0.000 1.077 47 K CA 0.266 56.468 56.287 -0.141 0.000 0.922 47 K CB -0.061 32.398 32.500 -0.068 0.000 1.057 47 K HN 0.322 nan 8.250 nan 0.000 0.479 48 F N 4.380 124.348 119.950 0.030 0.000 2.640 48 F HA 0.077 4.604 4.527 -0.000 0.000 0.354 48 F C 1.039 176.870 175.800 0.050 0.000 1.213 48 F CA -0.604 57.418 58.000 0.037 0.000 1.314 48 F CB 0.514 39.536 39.000 0.037 0.000 1.679 48 F HN 0.600 nan 8.300 nan 0.000 0.622 49 E N 0.882 121.223 120.200 0.235 0.000 2.409 49 E HA -0.152 4.198 4.350 -0.000 0.000 0.198 49 E C 1.792 178.497 176.600 0.176 0.000 1.024 49 E CA 0.397 56.918 56.400 0.201 0.000 0.861 49 E CB -0.180 29.658 29.700 0.230 0.000 0.788 49 E HN 0.628 nan 8.360 nan 0.000 0.521 50 N N 0.273 119.068 118.700 0.159 0.000 2.364 50 N HA -0.168 4.572 4.740 -0.000 0.000 0.183 50 N C 1.385 176.922 175.510 0.046 0.000 1.022 50 N CA 0.863 53.963 53.050 0.083 0.000 0.883 50 N CB -0.359 38.151 38.487 0.037 0.000 0.965 50 N HN 0.239 nan 8.380 nan 0.000 0.438 51 M N -0.605 119.037 119.600 0.071 0.000 2.419 51 M HA 0.174 4.654 4.480 -0.000 0.000 0.252 51 M C 0.357 176.704 176.300 0.079 0.000 1.143 51 M CA -0.411 54.919 55.300 0.050 0.000 0.985 51 M CB 0.282 32.906 32.600 0.039 0.000 1.489 51 M HN -0.019 nan 8.290 nan 0.000 0.484 52 Q N 1.720 121.575 119.800 0.092 0.000 2.417 52 Q HA 0.163 4.502 4.340 -0.000 0.000 0.241 52 Q C -0.121 175.907 176.000 0.046 0.000 1.008 52 Q CA 0.202 56.052 55.803 0.078 0.000 0.901 52 Q CB 0.764 29.558 28.738 0.093 0.000 1.259 52 Q HN 0.100 nan 8.270 nan 0.000 0.489 53 R N 1.610 122.126 120.500 0.027 0.000 2.583 53 R HA -0.005 4.335 4.340 -0.000 0.000 0.274 53 R C 0.631 176.904 176.300 -0.045 0.000 0.998 53 R CA 1.232 57.330 56.100 -0.003 0.000 1.081 53 R CB -0.958 29.324 30.300 -0.031 0.000 0.940 53 R HN 1.103 nan 8.270 nan 0.000 0.413 54 T N -1.959 112.579 114.554 -0.026 0.000 7.013 54 T HA -0.249 4.101 4.350 -0.000 0.000 0.288 54 T C 1.040 175.763 174.700 0.039 0.000 2.146 54 T CA 1.898 63.989 62.100 -0.016 0.000 3.498 54 T CB -1.724 67.021 68.868 -0.204 0.000 1.517 54 T HN 1.450 nan 8.240 nan 0.000 1.113 55 G N -0.163 108.655 108.800 0.030 0.000 2.175 55 G HA2 0.120 4.080 3.960 -0.000 0.000 0.244 55 G HA3 0.120 4.080 3.960 -0.000 0.000 0.244 55 G C 0.445 175.361 174.900 0.027 0.000 0.982 55 G CA 1.117 46.238 45.100 0.036 0.000 0.641 55 G HN 2.471 nan 8.290 nan 0.000 0.527 56 S N -0.631 115.065 115.700 -0.007 0.000 2.720 56 S HA 0.848 5.318 4.470 -0.000 0.000 0.287 56 S C 0.167 174.749 174.600 -0.029 0.000 1.168 56 S CA -0.350 57.835 58.200 -0.025 0.000 0.832 56 S CB 1.571 64.677 63.200 -0.157 0.000 1.166 56 S HN 1.571 nan 8.310 nan 0.000 0.493 60 R N 0.715 121.266 120.500 0.086 0.000 2.061 60 R HA 0.089 4.428 4.340 -0.000 0.000 0.230 60 R C 2.057 178.445 176.300 0.147 0.000 1.140 60 R CA 1.849 58.017 56.100 0.112 0.000 0.940 60 R CB -0.905 29.476 30.300 0.135 0.000 0.839 60 R HN 0.487 nan 8.270 nan 0.000 0.429 61 G N 0.537 109.432 108.800 0.158 0.000 2.418 61 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 61 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 61 G C 1.535 176.500 174.900 0.108 0.000 1.158 61 G CA 0.826 46.007 45.100 0.135 0.000 0.771 61 G HN 0.423 nan 8.290 nan 0.000 0.545 62 A N 0.254 123.141 122.820 0.111 0.000 1.898 62 A HA 0.123 4.443 4.320 -0.000 0.000 0.216 62 A C 2.175 179.790 177.584 0.052 0.000 1.181 62 A CA 1.423 53.499 52.037 0.066 0.000 0.620 62 A CB -0.545 18.467 19.000 0.021 0.000 0.819 62 A HN 0.356 nan 8.150 nan 0.000 0.442 63 F N 1.215 121.144 119.950 -0.035 0.000 2.134 63 F HA -0.210 4.317 4.527 0.000 0.000 0.299 63 F C 2.105 177.886 175.800 -0.032 0.000 1.097 63 F CA 2.002 59.977 58.000 -0.042 0.000 1.264 63 F CB -0.244 38.726 39.000 -0.049 0.000 1.001 63 F HN 0.345 nan 8.300 nan 0.000 0.479 64 N N 0.622 119.423 118.700 0.169 0.000 2.058 64 N HA -0.249 4.491 4.740 -0.000 0.000 0.191 64 N C 1.841 177.337 175.510 -0.024 0.000 1.037 64 N CA 1.728 54.826 53.050 0.081 0.000 0.848 64 N CB -0.320 38.222 38.487 0.091 0.000 1.021 64 N HN 0.120 nan 8.380 nan 0.000 0.422 65 K N 0.548 120.934 120.400 -0.023 0.000 2.057 65 K HA 0.032 4.352 4.320 -0.000 0.000 0.207 65 K C 1.936 178.478 176.600 -0.097 0.000 1.049 65 K CA 1.197 57.455 56.287 -0.049 0.000 0.931 65 K CB -0.506 31.971 32.500 -0.037 0.000 0.714 65 K HN 0.275 nan 8.250 nan 0.000 0.440 66 L N 0.014 121.149 121.223 -0.146 0.000 2.056 66 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 66 L C 2.508 179.230 176.870 -0.246 0.000 1.078 66 L CA 1.468 56.192 54.840 -0.193 0.000 0.749 66 L CB -0.688 41.235 42.059 -0.226 0.000 0.901 66 L HN 0.284 nan 8.230 nan 0.000 0.433 67 S N -0.101 115.385 115.700 -0.356 0.000 2.402 67 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 67 S C 2.179 176.682 174.600 -0.162 0.000 1.021 67 S CA 1.461 59.458 58.200 -0.338 0.000 0.974 67 S CB -0.114 62.820 63.200 -0.443 0.000 0.800 67 S HN 0.589 nan 8.310 nan 0.000 0.484 68 S N 0.828 116.459 115.700 -0.115 0.000 2.481 68 S HA 0.164 4.634 4.470 -0.000 0.000 0.231 68 S C 0.708 175.272 174.600 -0.059 0.000 0.996 68 S CA -0.075 58.086 58.200 -0.065 0.000 0.942 68 S CB -0.725 62.450 63.200 -0.042 0.000 0.768 68 S HN 0.474 nan 8.310 nan 0.000 0.520 69 L N 3.151 124.330 121.223 -0.074 0.000 2.483 69 L HA 0.160 4.500 4.340 -0.000 0.000 0.276 69 L C 1.245 178.085 176.870 -0.050 0.000 1.213 69 L CA -0.258 54.548 54.840 -0.058 0.000 0.843 69 L CB 0.079 42.099 42.059 -0.066 0.000 1.107 69 L HN 0.328 nan 8.230 nan 0.000 0.487 70 T N -1.624 112.908 114.554 -0.036 0.000 2.766 70 T HA 0.063 4.412 4.350 -0.000 0.000 0.295 70 T C 1.010 175.690 174.700 -0.032 0.000 1.024 70 T CA -0.805 61.277 62.100 -0.030 0.000 1.018 70 T CB 1.053 69.909 68.868 -0.021 0.000 1.002 70 T HN 0.513 nan 8.240 nan 0.000 0.532 71 E N 0.818 121.002 120.200 -0.027 0.000 2.077 71 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 71 E C 2.529 179.116 176.600 -0.022 0.000 0.989 71 E CA 1.530 57.914 56.400 -0.026 0.000 0.800 71 E CB -1.112 28.575 29.700 -0.020 0.000 0.746 71 E HN 0.830 nan 8.360 nan 0.000 0.452 72 A N 1.484 124.293 122.820 -0.018 0.000 1.917 72 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 72 A C 2.085 179.660 177.584 -0.016 0.000 1.182 72 A CA 1.925 53.953 52.037 -0.015 0.000 0.633 72 A CB -0.544 18.449 19.000 -0.012 0.000 0.819 72 A HN 0.255 nan 8.150 nan 0.000 0.448 73 E N -0.465 119.723 120.200 -0.020 0.000 2.072 73 E HA -0.154 4.195 4.350 -0.000 0.000 0.191 73 E C 2.067 178.651 176.600 -0.027 0.000 0.985 73 E CA 1.248 57.635 56.400 -0.021 0.000 0.801 73 E CB -0.120 29.566 29.700 -0.024 0.000 0.750 73 E HN 0.590 nan 8.360 nan 0.000 0.452 74 K N 0.352 120.731 120.400 -0.034 0.000 2.147 74 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 74 K C 2.065 178.646 176.600 -0.030 0.000 1.049 74 K CA 0.638 56.900 56.287 -0.041 0.000 0.936 74 K CB 0.094 32.565 32.500 -0.049 0.000 0.722 74 K HN -0.073 nan 8.250 nan 0.000 0.446 75 R N 1.280 121.766 120.500 -0.024 0.000 2.120 75 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 75 R C 1.752 178.043 176.300 -0.015 0.000 1.123 75 R CA 1.154 57.243 56.100 -0.018 0.000 0.975 75 R CB -0.273 30.018 30.300 -0.014 0.000 0.866 75 R HN 0.242 nan 8.270 nan 0.000 0.446 76 K N 0.046 120.437 120.400 -0.014 0.000 2.280 76 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 76 K C 0.737 177.331 176.600 -0.010 0.000 1.047 76 K CA 0.760 57.041 56.287 -0.010 0.000 0.942 76 K CB -0.103 32.393 32.500 -0.007 0.000 0.739 76 K HN 0.351 nan 8.250 nan 0.000 0.457 77 G N 0.769 109.561 108.800 -0.015 0.000 2.758 77 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 77 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 77 G C -0.457 174.436 174.900 -0.012 0.000 1.389 77 G CA -0.415 44.675 45.100 -0.015 0.000 0.845 77 G HN 0.254 nan 8.290 nan 0.000 0.572 78 V N -2.148 117.756 119.914 -0.016 0.000 2.960 78 V HA 0.942 5.062 4.120 -0.000 0.000 0.315 78 V C 0.134 176.229 176.094 0.002 0.000 1.087 78 V CA -0.488 61.804 62.300 -0.013 0.000 0.982 78 V CB 1.705 33.501 31.823 -0.045 0.000 1.039 78 V HN 2.256 nan 8.190 nan 0.000 0.437 79 V N 1.688 121.623 119.914 0.035 0.000 2.841 79 V HA 1.011 5.131 4.120 -0.000 0.000 0.310 79 V C -0.080 176.077 176.094 0.107 0.000 1.090 79 V CA 0.392 62.736 62.300 0.072 0.000 0.930 79 V CB 1.754 33.640 31.823 0.105 0.000 1.014 79 V HN 1.893 nan 8.190 nan 0.000 0.425 80 A N 4.137 127.005 122.820 0.080 0.000 2.564 80 A HA 0.900 5.220 4.320 -0.000 0.000 0.288 80 A C -1.263 176.417 177.584 0.160 0.000 1.164 80 A CA -0.306 51.777 52.037 0.076 0.000 0.712 80 A CB 1.858 20.770 19.000 -0.147 0.000 1.303 80 A HN 1.505 nan 8.150 nan 0.000 0.418 81 C N 0.506 119.943 119.300 0.227 0.000 2.505 81 C HA 0.870 5.330 4.460 -0.000 0.000 0.342 81 C C -0.425 174.681 174.990 0.193 0.000 1.121 81 C CA 0.349 59.477 59.018 0.183 0.000 1.306 81 C CB 0.105 27.959 27.740 0.189 0.000 1.897 81 C HN 1.519 nan 8.230 nan 0.000 0.446 82 S N 3.084 118.861 115.700 0.129 0.000 2.586 82 S HA 0.683 5.153 4.470 -0.000 0.000 0.277 82 S C -0.159 174.498 174.600 0.094 0.000 1.131 82 S CA 0.408 58.693 58.200 0.141 0.000 0.848 82 S CB 1.194 64.505 63.200 0.185 0.000 1.091 82 S HN 1.607 nan 8.310 nan 0.000 0.453 83 A N 1.712 124.590 122.820 0.098 0.000 2.423 83 A HA 0.732 5.052 4.320 -0.000 0.000 0.246 83 A C 0.915 178.541 177.584 0.069 0.000 1.278 83 A CA 0.772 52.854 52.037 0.075 0.000 0.903 83 A CB -0.600 18.446 19.000 0.078 0.000 0.997 83 A HN 1.370 nan 8.150 nan 0.000 0.510 84 G N -0.831 108.015 108.800 0.077 0.000 3.111 84 G HA2 0.244 4.204 3.960 -0.000 0.000 0.158 84 G HA3 0.244 4.204 3.960 -0.000 0.000 0.158 84 G C 0.169 175.102 174.900 0.056 0.000 1.161 84 G CA 0.118 45.257 45.100 0.065 0.000 1.025 84 G HN 0.013 nan 8.290 nan 0.000 0.619 85 N N -0.101 118.622 118.700 0.039 0.000 2.244 85 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 85 N C 1.718 177.225 175.510 -0.004 0.000 1.016 85 N CA 1.352 54.398 53.050 -0.007 0.000 0.866 85 N CB -0.421 38.023 38.487 -0.071 0.000 0.980 85 N HN 0.555 nan 8.380 nan 0.000 0.430 86 H N 1.165 120.194 119.070 -0.067 0.000 2.353 86 H HA 0.069 4.625 4.556 -0.000 0.000 0.300 86 H C 1.841 177.141 175.328 -0.045 0.000 1.090 86 H CA 1.807 57.816 56.048 -0.066 0.000 1.327 86 H CB -0.312 29.433 29.762 -0.028 0.000 1.383 86 H HN 0.194 nan 8.280 nan 0.000 0.508 87 A N 0.555 123.330 122.820 -0.075 0.000 1.908 87 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 87 A C 2.312 179.847 177.584 -0.081 0.000 1.181 87 A CA 1.931 53.905 52.037 -0.105 0.000 0.627 87 A CB -0.563 18.435 19.000 -0.004 0.000 0.818 87 A HN 0.682 nan 8.150 nan 0.000 0.445 88 Q N -0.930 118.854 119.800 -0.027 0.000 2.079 88 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 88 Q C 2.252 178.138 176.000 -0.189 0.000 0.974 88 Q CA 1.207 57.008 55.803 -0.004 0.000 0.840 88 Q CB -0.441 28.337 28.738 0.067 0.000 0.898 88 Q HN 0.674 nan 8.270 nan 0.000 0.430 89 G N 0.534 109.227 108.800 -0.178 0.000 2.402 89 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 89 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 89 G C 1.551 176.351 174.900 -0.166 0.000 1.162 89 G CA 0.714 45.708 45.100 -0.176 0.000 0.777 89 G HN 0.189 nan 8.290 nan 0.000 0.539 90 V N 0.687 120.461 119.914 -0.233 0.000 2.358 90 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 90 V C 3.012 179.025 176.094 -0.134 0.000 1.047 90 V CA 2.159 64.326 62.300 -0.223 0.000 1.035 90 V CB -0.247 31.356 31.823 -0.368 0.000 0.658 90 V HN 0.465 nan 8.190 nan 0.000 0.452 91 S N -0.194 115.443 115.700 -0.106 0.000 2.348 91 S HA -0.179 4.291 4.470 -0.000 0.000 0.221 91 S C 1.962 176.550 174.600 -0.020 0.000 1.033 91 S CA 1.939 60.126 58.200 -0.021 0.000 1.010 91 S CB -0.346 62.901 63.200 0.078 0.000 0.891 91 S HN 0.413 nan 8.310 nan 0.000 0.442 92 L N 1.751 122.889 121.223 -0.142 0.000 2.046 92 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 92 L C 2.358 179.209 176.870 -0.032 0.000 1.077 92 L CA 2.203 56.940 54.840 -0.171 0.000 0.747 92 L CB -1.190 40.575 42.059 -0.490 0.000 0.896 92 L HN 0.259 nan 8.230 nan 0.000 0.432 93 S N -1.300 114.392 115.700 -0.014 0.000 2.370 93 S HA -0.244 4.226 4.470 -0.000 0.000 0.226 93 S C 2.095 176.691 174.600 -0.005 0.000 1.033 93 S CA 1.492 59.736 58.200 0.073 0.000 1.011 93 S CB -0.938 62.278 63.200 0.027 0.000 0.852 93 S HN 0.651 nan 8.310 nan 0.000 0.457 94 C N 1.620 120.900 119.300 -0.034 0.000 2.413 94 C HA -0.086 4.374 4.460 -0.000 0.000 0.276 94 C C 3.076 178.064 174.990 -0.003 0.000 1.236 94 C CA 0.624 59.621 59.018 -0.035 0.000 1.735 94 C CB -1.573 26.148 27.740 -0.030 0.000 2.031 94 C HN 0.691 nan 8.230 nan 0.000 0.474 95 A N -0.084 122.752 122.820 0.026 0.000 1.877 95 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 95 A C 2.134 179.752 177.584 0.056 0.000 1.186 95 A CA 1.951 54.017 52.037 0.047 0.000 0.620 95 A CB -0.579 18.467 19.000 0.077 0.000 0.822 95 A HN 0.617 nan 8.150 nan 0.000 0.443 96 M N -0.998 118.652 119.600 0.084 0.000 2.175 96 M HA -0.032 4.447 4.480 -0.000 0.000 0.264 96 M C 1.600 177.960 176.300 0.100 0.000 1.063 96 M CA 1.243 56.624 55.300 0.134 0.000 1.119 96 M CB -0.271 32.495 32.600 0.277 0.000 1.377 96 M HN 0.317 nan 8.290 nan 0.000 0.415 97 L N -0.905 120.332 121.223 0.024 0.000 2.585 97 L HA 0.246 4.585 4.340 -0.000 0.000 0.226 97 L C 1.077 177.927 176.870 -0.033 0.000 1.113 97 L CA -0.026 54.784 54.840 -0.049 0.000 0.876 97 L CB -0.103 41.847 42.059 -0.181 0.000 1.072 97 L HN 0.540 nan 8.230 nan 0.000 0.468 98 G N 1.450 110.244 108.800 -0.010 0.000 2.246 98 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.273 98 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.273 98 G C -0.034 174.853 174.900 -0.021 0.000 1.055 98 G CA -0.000 45.095 45.100 -0.008 0.000 0.851 98 G HN 0.289 nan 8.290 nan 0.000 0.500 99 I N 0.019 120.571 120.570 -0.031 0.000 2.460 99 I HA 0.316 4.486 4.170 -0.000 0.000 0.298 99 I C -0.055 176.046 176.117 -0.026 0.000 0.989 99 I CA -0.962 60.315 61.300 -0.038 0.000 1.173 99 I CB 1.587 39.550 38.000 -0.062 0.000 1.338 99 I HN 0.064 nan 8.210 nan 0.000 0.456 100 D N 4.510 124.897 120.400 -0.022 0.000 2.312 100 D HA 0.420 5.060 4.640 -0.000 0.000 0.252 100 D C -0.341 175.947 176.300 -0.019 0.000 1.150 100 D CA 0.117 54.108 54.000 -0.016 0.000 0.870 100 D CB 1.447 42.240 40.800 -0.012 0.000 1.153 100 D HN 0.712 nan 8.370 nan 0.000 0.457 101 G N 2.797 111.587 108.800 -0.016 0.000 2.638 101 G HA2 0.465 4.425 3.960 -0.000 0.000 0.302 101 G HA3 0.465 4.425 3.960 -0.000 0.000 0.302 101 G C -0.915 173.978 174.900 -0.013 0.000 1.365 101 G CA -0.687 44.400 45.100 -0.021 0.000 0.987 101 G HN 0.369 nan 8.290 nan 0.000 0.495 102 K N 0.593 120.987 120.400 -0.009 0.000 2.207 102 K HA 0.646 4.966 4.320 -0.000 0.000 0.255 102 K C -0.957 175.641 176.600 -0.003 0.000 0.941 102 K CA -0.722 55.564 56.287 -0.003 0.000 0.825 102 K CB 2.729 35.230 32.500 0.001 0.000 1.119 102 K HN 0.239 nan 8.250 nan 0.000 0.430 103 V N 3.386 123.300 119.914 -0.000 0.000 2.407 103 V HA 0.200 4.320 4.120 -0.000 0.000 0.291 103 V C -0.437 175.668 176.094 0.018 0.000 1.018 103 V CA -1.025 61.276 62.300 0.002 0.000 0.842 103 V CB 1.634 33.448 31.823 -0.014 0.000 0.996 103 V HN 0.465 nan 8.190 nan 0.000 0.426 104 V N 6.860 126.792 119.914 0.029 0.000 2.427 104 V HA 0.398 4.518 4.120 -0.000 0.000 0.268 104 V C 0.223 176.339 176.094 0.037 0.000 1.046 104 V CA 0.122 62.439 62.300 0.030 0.000 0.970 104 V CB 0.796 32.628 31.823 0.014 0.000 1.001 104 V HN 0.805 nan 8.190 nan 0.000 0.476 105 M N 7.829 127.452 119.600 0.040 0.000 2.528 105 M HA 0.499 4.979 4.480 -0.000 0.000 0.321 105 M C -2.689 173.635 176.300 0.040 0.000 1.153 105 M CA -1.950 53.374 55.300 0.040 0.000 0.951 105 M CB 2.631 35.254 32.600 0.037 0.000 1.705 105 M HN 0.290 nan 8.290 nan 0.000 0.451 106 P HA 0.104 nan 4.420 nan 0.000 0.275 106 P C -1.065 176.249 177.300 0.022 0.000 1.227 106 P CA -0.220 62.898 63.100 0.030 0.000 0.781 106 P CB 0.449 32.172 31.700 0.038 0.000 0.906 107 K N 1.605 122.007 120.400 0.004 0.000 2.524 107 K HA 0.132 4.452 4.320 -0.000 0.000 0.279 107 K C 1.416 178.019 176.600 0.006 0.000 0.993 107 K CA 1.258 57.541 56.287 -0.006 0.000 1.030 107 K CB -0.581 31.898 32.500 -0.035 0.000 0.891 107 K HN 0.912 nan 8.250 nan 0.000 0.488 108 G N 0.898 109.703 108.800 0.009 0.000 2.194 108 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.236 108 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.236 108 G C 0.313 175.227 174.900 0.024 0.000 0.987 108 G CA 0.041 45.151 45.100 0.015 0.000 0.635 108 G HN 0.891 nan 8.290 nan 0.000 0.520 109 A N 1.111 123.947 122.820 0.027 0.000 2.531 109 A HA 0.560 4.880 4.320 -0.000 0.000 0.236 109 A C -1.221 176.379 177.584 0.027 0.000 1.062 109 A CA -0.019 52.037 52.037 0.033 0.000 0.760 109 A CB -0.166 18.855 19.000 0.036 0.000 0.995 109 A HN 0.242 nan 8.150 nan 0.000 0.501 110 P HA 0.063 nan 4.420 nan 0.000 0.264 110 P C 0.451 177.761 177.300 0.018 0.000 1.193 110 P CA 0.062 63.176 63.100 0.023 0.000 0.763 110 P CB 0.490 32.206 31.700 0.027 0.000 0.810 111 K N 1.650 122.058 120.400 0.012 0.000 2.044 111 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 111 K C 2.123 178.725 176.600 0.004 0.000 1.049 111 K CA 2.262 58.553 56.287 0.006 0.000 0.927 111 K CB -0.513 31.988 32.500 0.003 0.000 0.713 111 K HN 0.584 nan 8.250 nan 0.000 0.443 112 S N 1.221 116.924 115.700 0.005 0.000 2.370 112 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 112 S C 1.891 176.494 174.600 0.005 0.000 1.033 112 S CA 1.441 59.642 58.200 0.002 0.000 1.011 112 S CB -0.178 63.026 63.200 0.007 0.000 0.852 112 S HN 0.198 nan 8.310 nan 0.000 0.457 113 K N 0.499 120.910 120.400 0.018 0.000 2.167 113 K HA 0.210 4.530 4.320 -0.000 0.000 0.203 113 K C 2.036 178.652 176.600 0.027 0.000 1.052 113 K CA 0.798 57.103 56.287 0.030 0.000 0.956 113 K CB -0.274 32.249 32.500 0.039 0.000 0.735 113 K HN 0.253 nan 8.250 nan 0.000 0.451 114 V N 1.046 120.971 119.914 0.017 0.000 2.295 114 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 114 V C 2.237 178.330 176.094 -0.001 0.000 1.049 114 V CA 2.125 64.433 62.300 0.013 0.000 1.024 114 V CB -0.640 31.189 31.823 0.010 0.000 0.648 114 V HN 0.366 nan 8.190 nan 0.000 0.447 115 A N -0.027 122.785 122.820 -0.014 0.000 1.908 115 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 115 A C 2.418 179.958 177.584 -0.074 0.000 1.181 115 A CA 2.243 54.257 52.037 -0.038 0.000 0.627 115 A CB -0.831 18.146 19.000 -0.038 0.000 0.818 115 A HN 0.582 nan 8.150 nan 0.000 0.445 116 A N -0.621 122.157 122.820 -0.069 0.000 1.902 116 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 116 A C 2.478 179.982 177.584 -0.132 0.000 1.181 116 A CA 2.575 54.524 52.037 -0.146 0.000 0.623 116 A CB -1.339 17.640 19.000 -0.035 0.000 0.818 116 A HN 0.804 nan 8.150 nan 0.000 0.443 117 T N -3.136 111.440 114.554 0.036 0.000 2.951 117 T HA -0.140 4.209 4.350 -0.000 0.000 0.268 117 T C 1.816 176.551 174.700 0.058 0.000 1.073 117 T CA 1.634 63.811 62.100 0.128 0.000 1.134 117 T CB -0.979 67.946 68.868 0.094 0.000 0.884 117 T HN 0.387 nan 8.240 nan 0.000 0.479 118 C N 1.577 120.874 119.300 -0.005 0.000 2.413 118 C HA -0.046 4.414 4.460 -0.000 0.000 0.276 118 C C 2.596 177.555 174.990 -0.051 0.000 1.236 118 C CA 1.165 60.171 59.018 -0.020 0.000 1.735 118 C CB -1.222 26.499 27.740 -0.031 0.000 2.031 118 C HN 0.646 nan 8.230 nan 0.000 0.474 119 D N -0.726 119.587 120.400 -0.146 0.000 2.149 119 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 119 D C 1.546 177.744 176.300 -0.169 0.000 0.990 119 D CA 1.320 55.190 54.000 -0.216 0.000 0.839 119 D CB -0.329 40.245 40.800 -0.375 0.000 0.948 119 D HN 0.671 nan 8.370 nan 0.000 0.460 120 Y N -0.264 120.033 120.300 -0.004 0.000 2.578 120 Y HA -0.041 4.509 4.550 -0.000 0.000 0.297 120 Y C 1.713 177.611 175.900 -0.004 0.000 1.176 120 Y CA 0.520 58.618 58.100 -0.002 0.000 1.315 120 Y CB 0.238 38.694 38.460 -0.007 0.000 1.031 120 Y HN 0.099 nan 8.280 nan 0.000 0.524 121 S N -2.187 113.577 115.700 0.107 0.000 1.613 121 S HA -0.196 4.274 4.470 -0.000 0.000 0.248 121 S C 0.472 175.097 174.600 0.042 0.000 0.964 121 S CA -0.097 58.139 58.200 0.061 0.000 1.207 121 S CB -1.901 61.338 63.200 0.066 0.000 1.440 121 S HN 0.482 nan 8.310 nan 0.000 0.529 122 A N 2.022 124.870 122.820 0.047 0.000 2.425 122 A HA 0.574 4.894 4.320 -0.000 0.000 0.242 122 A C 0.262 177.856 177.584 0.017 0.000 1.077 122 A CA 0.596 52.646 52.037 0.023 0.000 0.781 122 A CB 0.138 19.146 19.000 0.012 0.000 1.020 122 A HN 0.775 nan 8.150 nan 0.000 0.494 123 E N 1.270 121.475 120.200 0.009 0.000 2.299 123 E HA 0.363 4.713 4.350 -0.000 0.000 0.272 123 E C -0.985 175.621 176.600 0.009 0.000 1.043 123 E CA -0.281 56.123 56.400 0.007 0.000 0.895 123 E CB 0.474 30.177 29.700 0.004 0.000 1.011 123 E HN 0.347 nan 8.360 nan 0.000 0.432 124 V N 5.518 125.439 119.914 0.011 0.000 2.439 124 V HA 0.218 4.338 4.120 -0.000 0.000 0.282 124 V C -0.299 175.806 176.094 0.018 0.000 1.039 124 V CA -0.708 61.601 62.300 0.015 0.000 0.913 124 V CB 1.594 33.427 31.823 0.015 0.000 0.983 124 V HN 0.519 nan 8.190 nan 0.000 0.460 125 V N 6.771 126.699 119.914 0.024 0.000 2.326 125 V HA 0.387 4.507 4.120 -0.000 0.000 0.281 125 V C -0.127 176.000 176.094 0.056 0.000 1.015 125 V CA -0.441 61.881 62.300 0.035 0.000 0.823 125 V CB 1.430 33.267 31.823 0.024 0.000 1.009 125 V HN 0.637 nan 8.190 nan 0.000 0.436 126 L N 5.343 126.601 121.223 0.058 0.000 2.295 126 L HA 0.499 4.839 4.340 -0.000 0.000 0.288 126 L C -0.306 176.617 176.870 0.089 0.000 1.079 126 L CA 0.042 54.916 54.840 0.055 0.000 0.830 126 L CB 0.128 42.203 42.059 0.026 0.000 1.200 126 L HN 0.699 nan 8.230 nan 0.000 0.438 127 H N 2.597 121.660 119.070 -0.011 0.000 2.865 127 H HA 0.647 5.203 4.556 -0.000 0.000 0.362 127 H C -0.193 175.123 175.328 -0.021 0.000 1.114 127 H CA 0.205 56.243 56.048 -0.016 0.000 1.208 127 H CB 1.955 31.704 29.762 -0.022 0.000 1.727 127 H HN 0.642 nan 8.280 nan 0.000 0.534 128 G N 3.517 112.165 108.800 -0.254 0.000 3.039 128 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 128 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 128 G C -0.396 174.471 174.900 -0.055 0.000 1.066 128 G CA -0.157 44.881 45.100 -0.102 0.000 0.774 128 G HN 0.725 nan 8.290 nan 0.000 0.591 129 D N 0.932 121.304 120.400 -0.046 0.000 2.388 129 D HA 0.103 4.743 4.640 -0.000 0.000 0.221 129 D C 0.690 177.003 176.300 0.021 0.000 1.133 129 D CA 0.297 54.289 54.000 -0.013 0.000 0.831 129 D CB 0.376 41.163 40.800 -0.023 0.000 0.962 129 D HN 0.390 nan 8.370 nan 0.000 0.502 130 N N -0.013 118.710 118.700 0.038 0.000 2.367 130 N HA 0.005 4.745 4.740 -0.000 0.000 0.278 130 N C -0.194 175.382 175.510 0.110 0.000 1.117 130 N CA -0.572 52.525 53.050 0.079 0.000 0.867 130 N CB 1.275 39.798 38.487 0.061 0.000 1.649 130 N HN -0.203 nan 8.380 nan 0.000 0.479 131 F N 3.322 123.286 119.950 0.024 0.000 2.126 131 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 131 F C 1.666 177.481 175.800 0.026 0.000 1.096 131 F CA 1.678 59.695 58.000 0.029 0.000 1.255 131 F CB 0.159 39.174 39.000 0.025 0.000 0.997 131 F HN 0.517 nan 8.300 nan 0.000 0.479 132 N N 0.620 119.448 118.700 0.213 0.000 2.166 132 N HA -0.168 4.571 4.740 -0.000 0.000 0.186 132 N C 1.411 176.928 175.510 0.012 0.000 1.019 132 N CA 1.606 54.720 53.050 0.108 0.000 0.856 132 N CB -0.674 37.886 38.487 0.121 0.000 0.993 132 N HN 0.363 nan 8.380 nan 0.000 0.426 133 D N -0.256 120.164 120.400 0.033 0.000 2.149 133 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 133 D C 2.023 178.371 176.300 0.079 0.000 0.972 133 D CA 1.409 55.446 54.000 0.061 0.000 0.835 133 D CB -0.411 40.428 40.800 0.065 0.000 0.966 133 D HN 0.432 nan 8.370 nan 0.000 0.476 134 T N -0.686 113.865 114.554 -0.005 0.000 2.732 134 T HA -0.119 4.231 4.350 -0.000 0.000 0.261 134 T C 2.510 177.122 174.700 -0.147 0.000 1.040 134 T CA 1.818 63.897 62.100 -0.035 0.000 1.145 134 T CB -1.103 67.706 68.868 -0.098 0.000 0.866 134 T HN 0.147 nan 8.240 nan 0.000 0.427 135 I N 1.836 122.223 120.570 -0.305 0.000 2.361 135 I HA 0.480 4.650 4.170 -0.000 0.000 0.251 135 I C 3.082 179.075 176.117 -0.207 0.000 1.133 135 I CA 1.896 62.996 61.300 -0.335 0.000 1.413 135 I CB -1.988 35.711 38.000 -0.501 0.000 1.073 135 I HN 0.680 nan 8.210 nan 0.000 0.424 136 A N -0.268 122.468 122.820 -0.140 0.000 2.067 136 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 136 A C 2.277 179.780 177.584 -0.136 0.000 1.158 136 A CA 1.907 53.880 52.037 -0.108 0.000 0.661 136 A CB -0.470 18.498 19.000 -0.055 0.000 0.801 136 A HN 0.654 nan 8.150 nan 0.000 0.452 137 K N -0.043 120.257 120.400 -0.166 0.000 2.062 137 K HA -0.018 4.301 4.320 -0.000 0.000 0.205 137 K C 1.658 178.156 176.600 -0.169 0.000 1.051 137 K CA 1.648 57.789 56.287 -0.243 0.000 0.941 137 K CB -0.624 31.671 32.500 -0.342 0.000 0.719 137 K HN 0.180 nan 8.250 nan 0.000 0.440 138 V N 0.495 120.322 119.914 -0.146 0.000 2.343 138 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 138 V C 2.390 178.393 176.094 -0.152 0.000 1.051 138 V CA 2.088 64.311 62.300 -0.128 0.000 1.036 138 V CB -0.792 30.938 31.823 -0.156 0.000 0.654 138 V HN 0.505 nan 8.190 nan 0.000 0.451 139 S N -0.441 115.152 115.700 -0.177 0.000 2.353 139 S HA -0.316 4.154 4.470 -0.000 0.000 0.222 139 S C 2.128 176.663 174.600 -0.108 0.000 1.035 139 S CA 2.229 60.338 58.200 -0.152 0.000 1.025 139 S CB -0.390 62.728 63.200 -0.137 0.000 0.902 139 S HN 0.720 nan 8.310 nan 0.000 0.440 140 E N 0.015 120.150 120.200 -0.108 0.000 2.130 140 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 140 E C 2.013 178.567 176.600 -0.078 0.000 0.998 140 E CA 1.590 57.935 56.400 -0.092 0.000 0.806 140 E CB -0.267 29.364 29.700 -0.114 0.000 0.738 140 E HN 0.692 nan 8.360 nan 0.000 0.459 141 I N 0.150 120.671 120.570 -0.082 0.000 2.315 141 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 141 I C 2.305 178.400 176.117 -0.037 0.000 1.117 141 I CA 0.511 61.778 61.300 -0.055 0.000 1.404 141 I CB -0.024 37.948 38.000 -0.047 0.000 1.071 141 I HN 0.052 nan 8.210 nan 0.000 0.419 142 V N 0.581 120.469 119.914 -0.044 0.000 2.307 142 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 142 V C 2.494 178.571 176.094 -0.028 0.000 1.045 142 V CA 1.659 63.942 62.300 -0.028 0.000 1.024 142 V CB -0.614 31.182 31.823 -0.045 0.000 0.651 142 V HN 0.382 nan 8.190 nan 0.000 0.449 143 E N 0.894 121.070 120.200 -0.039 0.000 2.031 143 E HA -0.183 4.166 4.350 -0.000 0.000 0.193 143 E C 2.435 179.019 176.600 -0.026 0.000 0.994 143 E CA 2.196 58.576 56.400 -0.032 0.000 0.800 143 E CB -0.972 28.706 29.700 -0.037 0.000 0.752 143 E HN 0.791 nan 8.360 nan 0.000 0.447 144 T N -1.346 113.190 114.554 -0.030 0.000 2.978 144 T HA 0.030 4.380 4.350 -0.000 0.000 0.262 144 T C 1.587 176.275 174.700 -0.020 0.000 1.063 144 T CA 0.853 62.938 62.100 -0.025 0.000 1.140 144 T CB -0.003 68.847 68.868 -0.030 0.000 0.886 144 T HN 0.146 nan 8.240 nan 0.000 0.470 145 E N 0.709 120.897 120.200 -0.019 0.000 2.413 145 E HA 0.341 4.690 4.350 -0.000 0.000 0.203 145 E C 1.475 178.070 176.600 -0.009 0.000 0.957 145 E CA 0.161 56.553 56.400 -0.014 0.000 0.950 145 E CB 0.265 29.957 29.700 -0.013 0.000 0.957 145 E HN 0.584 nan 8.360 nan 0.000 0.497 146 G N 2.702 111.497 108.800 -0.008 0.000 2.160 146 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.251 146 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.251 146 G C 0.093 174.996 174.900 0.004 0.000 1.008 146 G CA 0.273 45.372 45.100 -0.003 0.000 0.724 146 G HN 0.101 nan 8.290 nan 0.000 0.514 147 R N -0.786 119.720 120.500 0.009 0.000 2.641 147 R HA 0.527 4.866 4.340 -0.000 0.000 0.269 147 R C 0.799 177.124 176.300 0.041 0.000 1.074 147 R CA -0.329 55.782 56.100 0.018 0.000 1.133 147 R CB 0.642 30.954 30.300 0.020 0.000 1.029 147 R HN 0.306 nan 8.270 nan 0.000 0.488 148 I N 2.986 123.579 120.570 0.039 0.000 2.352 148 I HA 0.067 4.237 4.170 -0.000 0.000 0.290 148 I C 0.028 176.206 176.117 0.102 0.000 1.036 148 I CA -0.362 60.972 61.300 0.057 0.000 1.336 148 I CB 0.489 38.499 38.000 0.017 0.000 1.407 148 I HN 0.384 nan 8.210 nan 0.000 0.497 149 F N 8.235 128.174 119.950 -0.019 0.000 2.471 149 F HA 0.308 4.835 4.527 -0.000 0.000 0.353 149 F C -0.056 175.743 175.800 -0.001 0.000 1.113 149 F CA -0.398 57.594 58.000 -0.013 0.000 1.262 149 F CB 0.489 39.478 39.000 -0.018 0.000 1.146 149 F HN 0.158 nan 8.300 nan 0.000 0.578 150 I N 7.675 127.767 120.570 -0.797 0.000 2.460 150 I HA 0.252 4.422 4.170 -0.000 0.000 0.277 150 I C -2.449 173.186 176.117 -0.804 0.000 1.057 150 I CA -2.497 58.462 61.300 -0.568 0.000 1.179 150 I CB 0.548 38.398 38.000 -0.249 0.000 1.329 150 I HN 0.354 nan 8.210 nan 0.000 0.478 151 P HA 0.138 nan 4.420 nan 0.000 0.268 151 P C -1.724 175.262 177.300 -0.525 0.000 1.205 151 P CA -0.868 61.870 63.100 -0.603 0.000 0.771 151 P CB 0.183 31.701 31.700 -0.303 0.000 0.858 152 P HA -0.116 nan 4.420 nan 0.000 0.221 152 P C 0.352 177.477 177.300 -0.292 0.000 1.150 152 P CA 1.781 64.325 63.100 -0.927 0.000 0.800 152 P CB -0.150 31.218 31.700 -0.553 0.000 0.787 153 Y N -3.885 116.326 120.300 -0.148 0.000 2.466 153 Y HA 0.428 4.978 4.550 -0.000 0.000 0.285 153 Y C 0.431 176.330 175.900 -0.001 0.000 1.088 153 Y CA -0.549 57.529 58.100 -0.037 0.000 1.039 153 Y CB -0.814 37.650 38.460 0.008 0.000 1.363 153 Y HN -0.303 nan 8.280 nan 0.000 0.570 154 D N 2.700 123.007 120.400 -0.155 0.000 2.713 154 D HA 0.178 4.818 4.640 -0.000 0.000 0.229 154 D C -1.064 175.229 176.300 -0.012 0.000 1.136 154 D CA 0.511 54.517 54.000 0.009 0.000 1.010 154 D CB -0.247 40.534 40.800 -0.031 0.000 1.084 154 D HN 0.485 nan 8.370 nan 0.000 0.495 155 D N 1.200 121.608 120.400 0.012 0.000 2.878 155 D HA 0.057 4.697 4.640 -0.000 0.000 0.211 155 D C -2.187 174.124 176.300 0.020 0.000 1.271 155 D CA -1.373 52.627 54.000 0.001 0.000 0.845 155 D CB 2.423 43.198 40.800 -0.042 0.000 1.679 155 D HN -0.039 nan 8.370 nan 0.000 0.536 156 P HA -0.118 nan 4.420 nan 0.000 0.217 156 P C 1.106 178.417 177.300 0.019 0.000 1.150 156 P CA 0.812 63.925 63.100 0.022 0.000 0.832 156 P CB 0.549 32.259 31.700 0.017 0.000 0.787 157 K N -0.248 120.159 120.400 0.012 0.000 2.103 157 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 157 K C 2.210 178.826 176.600 0.027 0.000 1.052 157 K CA 0.661 56.955 56.287 0.013 0.000 0.945 157 K CB -1.211 31.289 32.500 -0.001 0.000 0.722 157 K HN 0.084 nan 8.250 nan 0.000 0.443 158 V N 1.973 121.902 119.914 0.025 0.000 2.295 158 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 158 V C 2.392 178.530 176.094 0.073 0.000 1.049 158 V CA 1.466 63.795 62.300 0.048 0.000 1.024 158 V CB -0.398 31.439 31.823 0.024 0.000 0.648 158 V HN 0.173 nan 8.190 nan 0.000 0.447 159 I N 0.539 121.147 120.570 0.063 0.000 2.163 159 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 159 I C 2.624 178.767 176.117 0.045 0.000 1.085 159 I CA 1.718 63.056 61.300 0.062 0.000 1.347 159 I CB -0.555 37.476 38.000 0.051 0.000 1.044 159 I HN 0.307 nan 8.210 nan 0.000 0.408 160 A N 0.635 123.477 122.820 0.037 0.000 1.969 160 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 160 A C 2.402 180.008 177.584 0.036 0.000 1.169 160 A CA 1.690 53.744 52.037 0.027 0.000 0.635 160 A CB -1.251 17.762 19.000 0.022 0.000 0.810 160 A HN 0.482 nan 8.150 nan 0.000 0.445 161 G N -0.882 107.951 108.800 0.056 0.000 2.408 161 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 161 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 161 G C 1.467 176.416 174.900 0.080 0.000 1.150 161 G CA 0.875 46.019 45.100 0.074 0.000 0.776 161 G HN 0.489 nan 8.290 nan 0.000 0.542 162 Q N 0.655 120.509 119.800 0.090 0.000 2.167 162 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 162 Q C 2.655 178.647 176.000 -0.012 0.000 0.970 162 Q CA 1.226 57.069 55.803 0.067 0.000 0.855 162 Q CB -1.059 27.708 28.738 0.049 0.000 0.911 162 Q HN 0.435 nan 8.270 nan 0.000 0.438 163 G N 1.472 110.267 108.800 -0.008 0.000 2.498 163 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 163 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 163 G C 1.509 176.396 174.900 -0.023 0.000 1.119 163 G CA 1.436 46.520 45.100 -0.026 0.000 0.766 163 G HN 0.525 nan 8.290 nan 0.000 0.552 164 T N -0.194 114.356 114.554 -0.007 0.000 2.849 164 T HA -0.083 4.266 4.350 -0.000 0.000 0.270 164 T C 2.282 176.971 174.700 -0.018 0.000 1.066 164 T CA 0.993 63.088 62.100 -0.008 0.000 1.130 164 T CB -0.264 68.605 68.868 0.000 0.000 0.864 164 T HN 0.292 nan 8.240 nan 0.000 0.481 165 I N 1.791 122.345 120.570 -0.026 0.000 2.226 165 I HA -0.047 4.123 4.170 -0.000 0.000 0.245 165 I C 3.035 179.120 176.117 -0.053 0.000 1.100 165 I CA 1.379 62.654 61.300 -0.041 0.000 1.374 165 I CB -0.829 37.129 38.000 -0.070 0.000 1.057 165 I HN 0.439 nan 8.210 nan 0.000 0.413 166 G N 0.932 109.697 108.800 -0.058 0.000 2.422 166 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 166 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 166 G C 1.686 176.558 174.900 -0.046 0.000 1.146 166 G CA 0.493 45.558 45.100 -0.058 0.000 0.769 166 G HN 0.281 nan 8.290 nan 0.000 0.547 167 L N 0.024 121.226 121.223 -0.035 0.000 2.093 167 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 167 L C 2.821 179.675 176.870 -0.027 0.000 1.085 167 L CA 1.117 55.941 54.840 -0.027 0.000 0.755 167 L CB -0.463 41.584 42.059 -0.019 0.000 0.904 167 L HN 0.280 nan 8.230 nan 0.000 0.435 168 E N 0.379 120.562 120.200 -0.028 0.000 2.153 168 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 168 E C 2.279 178.851 176.600 -0.046 0.000 0.988 168 E CA 1.067 57.450 56.400 -0.027 0.000 0.811 168 E CB -0.056 29.632 29.700 -0.019 0.000 0.746 168 E HN 0.504 nan 8.360 nan 0.000 0.466 169 I N 0.559 121.092 120.570 -0.061 0.000 2.202 169 I HA -0.272 3.897 4.170 -0.000 0.000 0.242 169 I C 2.418 178.479 176.117 -0.093 0.000 1.091 169 I CA 1.124 62.369 61.300 -0.091 0.000 1.368 169 I CB -0.113 37.829 38.000 -0.097 0.000 1.058 169 I HN 0.136 nan 8.210 nan 0.000 0.410 170 M N -0.281 119.282 119.600 -0.061 0.000 2.319 170 M HA -0.188 4.292 4.480 -0.000 0.000 0.265 170 M C 2.169 178.465 176.300 -0.006 0.000 1.068 170 M CA 1.437 56.716 55.300 -0.035 0.000 1.118 170 M CB -0.362 32.227 32.600 -0.019 0.000 1.395 170 M HN 0.188 nan 8.290 nan 0.000 0.435 171 E N 0.784 120.975 120.200 -0.016 0.000 2.051 171 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 171 E C 1.127 177.722 176.600 -0.008 0.000 0.991 171 E CA 1.339 57.736 56.400 -0.005 0.000 0.799 171 E CB 0.205 29.899 29.700 -0.010 0.000 0.748 171 E HN 0.415 nan 8.360 nan 0.000 0.449 172 D N -0.472 119.903 120.400 -0.043 0.000 2.289 172 D HA 0.017 4.657 4.640 -0.000 0.000 0.207 172 D C -0.038 176.189 176.300 -0.123 0.000 0.966 172 D CA 0.426 54.385 54.000 -0.068 0.000 0.868 172 D CB 0.597 41.343 40.800 -0.090 0.000 0.943 172 D HN 0.071 nan 8.370 nan 0.000 0.514 173 L N 1.061 122.193 121.223 -0.152 0.000 2.490 173 L HA 0.117 4.457 4.340 -0.000 0.000 0.261 173 L C 0.312 177.056 176.870 -0.211 0.000 1.232 173 L CA -0.751 53.925 54.840 -0.273 0.000 0.892 173 L CB 0.597 42.360 42.059 -0.494 0.000 1.085 173 L HN -0.088 nan 8.230 nan 0.000 0.491 174 Y N 0.401 120.631 120.300 -0.117 0.000 2.274 174 Y HA -0.031 4.519 4.550 -0.000 0.000 0.290 174 Y C 1.193 177.047 175.900 -0.076 0.000 1.145 174 Y CA 1.390 59.441 58.100 -0.083 0.000 1.203 174 Y CB -0.479 37.945 38.460 -0.059 0.000 0.984 174 Y HN 0.578 nan 8.280 nan 0.000 0.533 175 D N 0.922 120.878 120.400 -0.740 0.000 2.460 175 D HA 0.068 4.708 4.640 -0.000 0.000 0.229 175 D C 0.246 176.370 176.300 -0.293 0.000 1.170 175 D CA -0.242 53.465 54.000 -0.488 0.000 0.827 175 D CB -0.468 39.922 40.800 -0.685 0.000 0.973 175 D HN 0.273 nan 8.370 nan 0.000 0.496 176 V N 0.686 120.451 119.914 -0.249 0.000 2.763 176 V HA -0.033 4.086 4.120 -0.000 0.000 0.306 176 V C 0.567 176.599 176.094 -0.103 0.000 1.059 176 V CA 0.603 62.794 62.300 -0.181 0.000 1.138 176 V CB 1.121 32.834 31.823 -0.183 0.000 0.940 176 V HN 0.124 nan 8.190 nan 0.000 0.489 177 D N 3.342 123.702 120.400 -0.067 0.000 2.431 177 D HA 0.137 4.777 4.640 -0.000 0.000 0.235 177 D C -0.054 176.224 176.300 -0.036 0.000 0.980 177 D CA 0.529 54.508 54.000 -0.035 0.000 0.912 177 D CB 0.322 41.117 40.800 -0.008 0.000 1.056 177 D HN 0.624 nan 8.370 nan 0.000 0.494 178 N N 0.606 119.284 118.700 -0.036 0.000 2.238 178 N HA 0.369 5.108 4.740 -0.000 0.000 0.302 178 N C -0.991 174.483 175.510 -0.060 0.000 1.072 178 N CA -0.370 52.648 53.050 -0.053 0.000 0.792 178 N CB 3.397 41.861 38.487 -0.038 0.000 1.425 178 N HN -0.225 nan 8.380 nan 0.000 0.478 179 V N 2.266 122.132 119.914 -0.080 0.000 2.531 179 V HA 0.445 4.565 4.120 -0.000 0.000 0.301 179 V C -0.396 175.643 176.094 -0.092 0.000 1.034 179 V CA -0.768 61.482 62.300 -0.082 0.000 0.865 179 V CB 1.795 33.564 31.823 -0.089 0.000 0.995 179 V HN 0.499 nan 8.190 nan 0.000 0.424 180 I N 5.628 126.150 120.570 -0.082 0.000 2.339 180 I HA 0.564 4.734 4.170 -0.000 0.000 0.290 180 I C -0.274 175.791 176.117 -0.087 0.000 0.994 180 I CA -0.597 60.653 61.300 -0.082 0.000 1.191 180 I CB 1.502 39.466 38.000 -0.061 0.000 1.343 180 I HN 0.269 nan 8.210 nan 0.000 0.458 181 V N 8.153 128.009 119.914 -0.097 0.000 2.638 181 V HA 0.442 4.562 4.120 -0.000 0.000 0.306 181 V C -2.279 173.760 176.094 -0.092 0.000 1.052 181 V CA -1.560 60.674 62.300 -0.109 0.000 0.885 181 V CB 2.410 34.150 31.823 -0.137 0.000 0.999 181 V HN 0.562 nan 8.190 nan 0.000 0.424 182 P HA 0.459 nan 4.420 nan 0.000 0.274 182 P C -0.973 176.299 177.300 -0.047 0.000 1.231 182 P CA -0.151 62.927 63.100 -0.036 0.000 0.790 182 P CB 1.408 33.112 31.700 0.007 0.000 0.951 183 I N 0.865 121.416 120.570 -0.033 0.000 2.466 183 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 183 I C 1.002 177.102 176.117 -0.030 0.000 1.026 183 I CA -0.420 60.851 61.300 -0.047 0.000 1.078 183 I CB 2.253 40.212 38.000 -0.069 0.000 1.249 183 I HN 0.438 nan 8.210 nan 0.000 0.429 184 G N 3.284 112.049 108.800 -0.058 0.000 2.508 184 G HA2 0.179 4.139 3.960 -0.000 0.000 0.217 184 G HA3 0.179 4.139 3.960 -0.000 0.000 0.217 184 G C 1.193 175.931 174.900 -0.271 0.000 2.004 184 G CA 0.629 45.670 45.100 -0.098 0.000 0.750 184 G HN 0.664 nan 8.290 nan 0.000 0.730 185 G N -0.461 107.985 108.800 -0.591 0.000 2.448 185 G HA2 0.337 4.297 3.960 -0.000 0.000 0.218 185 G HA3 0.337 4.297 3.960 -0.000 0.000 0.218 185 G C 1.261 175.759 174.900 -0.670 0.000 1.135 185 G CA 1.241 45.515 45.100 -1.376 0.000 0.784 185 G HN 1.876 nan 8.290 nan 0.000 0.543 186 G N -1.437 107.177 108.800 -0.310 0.000 2.184 186 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.206 186 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.206 186 G C 1.248 176.136 174.900 -0.021 0.000 0.995 186 G CA 0.673 45.708 45.100 -0.110 0.000 0.651 186 G HN 0.965 nan 8.290 nan 0.000 0.511 187 G N 0.523 109.351 108.800 0.046 0.000 2.402 187 G HA2 0.150 4.110 3.960 -0.000 0.000 0.216 187 G HA3 0.150 4.110 3.960 -0.000 0.000 0.216 187 G C 1.744 176.669 174.900 0.042 0.000 1.162 187 G CA 1.661 46.832 45.100 0.117 0.000 0.777 187 G HN 0.989 nan 8.290 nan 0.000 0.539 188 L N 0.730 121.945 121.223 -0.014 0.000 1.976 188 L HA 0.075 4.415 4.340 -0.000 0.000 0.209 188 L C 2.576 179.336 176.870 -0.183 0.000 1.071 188 L CA 1.709 56.412 54.840 -0.228 0.000 0.746 188 L CB -0.585 41.155 42.059 -0.531 0.000 0.890 188 L HN 0.242 nan 8.230 nan 0.000 0.432 189 I N -0.786 119.697 120.570 -0.146 0.000 2.286 189 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 189 I C 2.400 178.463 176.117 -0.090 0.000 1.115 189 I CA 1.320 62.544 61.300 -0.127 0.000 1.392 189 I CB -0.222 37.704 38.000 -0.124 0.000 1.065 189 I HN 0.422 nan 8.210 nan 0.000 0.418 190 A N 0.560 123.344 122.820 -0.059 0.000 1.883 190 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 190 A C 2.359 179.922 177.584 -0.035 0.000 1.186 190 A CA 1.901 53.917 52.037 -0.034 0.000 0.624 190 A CB -1.647 17.353 19.000 0.000 0.000 0.822 190 A HN 0.512 nan 8.150 nan 0.000 0.444 191 G N -0.150 108.630 108.800 -0.033 0.000 2.421 191 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 191 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 191 G C 1.555 176.426 174.900 -0.048 0.000 1.171 191 G CA 1.153 46.235 45.100 -0.029 0.000 0.775 191 G HN 0.470 nan 8.290 nan 0.000 0.543 192 I N 1.411 121.935 120.570 -0.076 0.000 2.179 192 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 192 I C 3.330 179.406 176.117 -0.068 0.000 1.088 192 I CA 0.986 62.237 61.300 -0.082 0.000 1.357 192 I CB -0.251 37.681 38.000 -0.113 0.000 1.051 192 I HN 0.248 nan 8.210 nan 0.000 0.409 193 A N 1.091 123.870 122.820 -0.069 0.000 1.892 193 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 193 A C 2.286 179.843 177.584 -0.046 0.000 1.188 193 A CA 1.881 53.882 52.037 -0.060 0.000 0.631 193 A CB -1.008 17.955 19.000 -0.062 0.000 0.822 193 A HN 0.404 nan 8.150 nan 0.000 0.447 194 I N -0.356 120.191 120.570 -0.039 0.000 2.163 194 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 194 I C 2.986 179.086 176.117 -0.028 0.000 1.085 194 I CA 1.162 62.445 61.300 -0.029 0.000 1.347 194 I CB -0.357 37.630 38.000 -0.021 0.000 1.044 194 I HN 0.376 nan 8.210 nan 0.000 0.408 195 A N 1.059 123.861 122.820 -0.031 0.000 1.858 195 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 195 A C 2.281 179.846 177.584 -0.032 0.000 1.190 195 A CA 1.466 53.486 52.037 -0.029 0.000 0.617 195 A CB -0.626 18.355 19.000 -0.033 0.000 0.827 195 A HN 0.288 nan 8.150 nan 0.000 0.443 196 I N -0.153 120.393 120.570 -0.040 0.000 2.133 196 I HA -0.173 3.997 4.170 -0.000 0.000 0.238 196 I C 2.144 178.242 176.117 -0.033 0.000 1.074 196 I CA 1.443 62.719 61.300 -0.041 0.000 1.342 196 I CB -1.129 36.839 38.000 -0.052 0.000 1.053 196 I HN 0.243 nan 8.210 nan 0.000 0.404 197 K N 0.755 121.135 120.400 -0.034 0.000 2.211 197 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 197 K C 2.184 178.771 176.600 -0.021 0.000 1.050 197 K CA 0.815 57.085 56.287 -0.028 0.000 0.945 197 K CB -0.448 32.035 32.500 -0.029 0.000 0.732 197 K HN 0.230 nan 8.250 nan 0.000 0.451 198 S N 0.933 116.621 115.700 -0.021 0.000 2.402 198 S HA 0.024 4.494 4.470 -0.000 0.000 0.229 198 S C 2.014 176.605 174.600 -0.014 0.000 1.021 198 S CA 0.774 58.964 58.200 -0.016 0.000 0.974 198 S CB -0.018 63.173 63.200 -0.016 0.000 0.800 198 S HN 0.208 nan 8.310 nan 0.000 0.484 199 I N 0.320 120.881 120.570 -0.015 0.000 2.729 199 I HA 0.137 4.307 4.170 -0.000 0.000 0.256 199 I C 0.430 176.542 176.117 -0.009 0.000 1.115 199 I CA 0.367 61.660 61.300 -0.012 0.000 1.446 199 I CB 0.297 38.290 38.000 -0.012 0.000 1.176 199 I HN 0.117 nan 8.210 nan 0.000 0.446 200 N N 0.802 119.495 118.700 -0.012 0.000 2.607 200 N HA 0.195 4.935 4.740 -0.000 0.000 0.271 200 N C -2.250 173.251 175.510 -0.014 0.000 1.142 200 N CA -1.810 51.234 53.050 -0.009 0.000 0.810 200 N CB 1.505 39.990 38.487 -0.004 0.000 1.306 200 N HN -0.138 nan 8.380 nan 0.000 0.536 201 P HA -0.018 nan 4.420 nan 0.000 0.237 201 P C 0.941 178.233 177.300 -0.013 0.000 1.178 201 P CA 0.791 63.882 63.100 -0.015 0.000 0.766 201 P CB 0.029 31.722 31.700 -0.012 0.000 0.876 202 T N -2.970 111.579 114.554 -0.009 0.000 3.085 202 T HA 0.050 4.400 4.350 -0.000 0.000 0.263 202 T C 0.974 175.666 174.700 -0.013 0.000 1.127 202 T CA 0.092 62.189 62.100 -0.006 0.000 1.103 202 T CB -0.837 68.031 68.868 0.000 0.000 0.921 202 T HN 0.004 nan 8.240 nan 0.000 0.510 203 I N 2.119 122.675 120.570 -0.023 0.000 2.452 203 I HA 0.201 4.371 4.170 -0.000 0.000 0.287 203 I C 0.372 176.461 176.117 -0.046 0.000 1.079 203 I CA -0.546 60.733 61.300 -0.036 0.000 1.387 203 I CB 0.716 38.689 38.000 -0.044 0.000 1.404 203 I HN 0.003 nan 8.210 nan 0.000 0.522 204 K N 5.273 125.639 120.400 -0.056 0.000 2.322 204 K HA 0.393 4.713 4.320 -0.000 0.000 0.283 204 K C -0.848 175.690 176.600 -0.103 0.000 1.042 204 K CA -0.343 55.893 56.287 -0.086 0.000 0.958 204 K CB 1.297 33.722 32.500 -0.125 0.000 0.984 204 K HN 0.334 nan 8.250 nan 0.000 0.473 205 V N 5.767 125.617 119.914 -0.108 0.000 2.378 205 V HA 0.408 4.527 4.120 -0.000 0.000 0.288 205 V C -0.288 175.719 176.094 -0.146 0.000 1.016 205 V CA -0.714 61.517 62.300 -0.117 0.000 0.840 205 V CB 1.005 32.769 31.823 -0.099 0.000 0.994 205 V HN 0.612 nan 8.190 nan 0.000 0.431 206 I N 3.628 124.103 120.570 -0.159 0.000 2.498 206 I HA 0.671 4.841 4.170 -0.000 0.000 0.290 206 I C 0.720 176.741 176.117 -0.160 0.000 1.032 206 I CA -0.414 60.779 61.300 -0.178 0.000 1.073 206 I CB 2.189 40.072 38.000 -0.195 0.000 1.251 206 I HN 0.685 nan 8.210 nan 0.000 0.426 207 G N 4.539 113.224 108.800 -0.192 0.000 2.437 207 G HA2 0.682 4.642 3.960 -0.000 0.000 0.319 207 G HA3 0.682 4.642 3.960 -0.000 0.000 0.319 207 G C -1.018 173.812 174.900 -0.117 0.000 1.158 207 G CA -0.395 44.604 45.100 -0.169 0.000 0.899 207 G HN 0.357 nan 8.290 nan 0.000 0.502 208 V N 0.790 120.656 119.914 -0.080 0.000 2.733 208 V HA 0.494 4.614 4.120 -0.000 0.000 0.306 208 V C -0.425 175.660 176.094 -0.015 0.000 1.084 208 V CA -0.688 61.588 62.300 -0.039 0.000 0.905 208 V CB 1.476 33.286 31.823 -0.021 0.000 1.010 208 V HN 0.868 nan 8.190 nan 0.000 0.424 209 Q N 1.669 121.473 119.800 0.007 0.000 2.544 209 Q HA 0.809 5.149 4.340 -0.000 0.000 0.291 209 Q C -0.481 175.567 176.000 0.080 0.000 1.068 209 Q CA -0.925 54.909 55.803 0.052 0.000 0.785 209 Q CB 2.859 31.651 28.738 0.091 0.000 1.481 209 Q HN 0.916 nan 8.270 nan 0.000 0.430 210 A N 0.538 123.430 122.820 0.121 0.000 2.425 210 A HA 0.096 4.416 4.320 -0.000 0.000 0.249 210 A C 0.651 178.377 177.584 0.236 0.000 1.084 210 A CA -0.006 52.113 52.037 0.137 0.000 0.781 210 A CB 0.218 19.288 19.000 0.117 0.000 1.019 210 A HN 0.863 nan 8.150 nan 0.000 0.490 211 E N 1.360 121.672 120.200 0.187 0.000 2.130 211 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 211 E C 1.040 177.846 176.600 0.343 0.000 0.998 211 E CA 1.629 58.177 56.400 0.247 0.000 0.806 211 E CB -0.064 29.719 29.700 0.138 0.000 0.738 211 E HN 0.733 nan 8.360 nan 0.000 0.459 212 N N -0.029 118.796 118.700 0.209 0.000 2.309 212 N HA -0.059 4.681 4.740 -0.000 0.000 0.182 212 N C -0.002 175.552 175.510 0.073 0.000 1.018 212 N CA 0.483 53.610 53.050 0.129 0.000 0.876 212 N CB 0.669 39.197 38.487 0.068 0.000 0.972 212 N HN -0.012 nan 8.380 nan 0.000 0.434 213 V N 1.397 121.380 119.914 0.116 0.000 2.697 213 V HA 0.247 4.367 4.120 -0.000 0.000 0.296 213 V C -1.820 174.352 176.094 0.129 0.000 1.140 213 V CA -0.719 61.595 62.300 0.023 0.000 0.921 213 V CB 1.304 33.117 31.823 -0.016 0.000 1.036 213 V HN 0.530 nan 8.190 nan 0.000 0.438 214 H N 4.089 123.347 119.070 0.314 0.000 2.927 214 H HA 0.282 4.838 4.556 -0.000 0.000 0.213 214 H C 0.777 176.170 175.328 0.109 0.000 1.363 214 H CA -0.019 56.108 56.048 0.132 0.000 1.369 214 H CB 0.438 30.230 29.762 0.049 0.000 2.040 214 H HN 0.727 nan 8.280 nan 0.000 0.544 215 G N 1.539 110.417 108.800 0.130 0.000 2.574 215 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.220 215 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.220 215 G C 1.382 176.335 174.900 0.089 0.000 1.173 215 G CA 1.571 46.724 45.100 0.088 0.000 0.772 215 G HN 0.439 nan 8.290 nan 0.000 0.585 216 M N 1.371 121.018 119.600 0.078 0.000 2.117 216 M HA 0.205 4.685 4.480 -0.000 0.000 0.262 216 M C 2.722 179.089 176.300 0.113 0.000 1.065 216 M CA 1.703 57.052 55.300 0.081 0.000 1.114 216 M CB -0.528 32.092 32.600 0.033 0.000 1.361 216 M HN 0.251 nan 8.290 nan 0.000 0.408 217 A N -0.116 122.772 122.820 0.112 0.000 1.865 217 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 217 A C 2.398 180.130 177.584 0.247 0.000 1.191 217 A CA 2.386 54.494 52.037 0.119 0.000 0.623 217 A CB -1.586 17.456 19.000 0.069 0.000 0.826 217 A HN 0.653 nan 8.150 nan 0.000 0.444 218 A N -0.579 122.399 122.820 0.263 0.000 1.908 218 A HA -0.102 4.217 4.320 -0.000 0.000 0.218 218 A C 2.453 180.130 177.584 0.156 0.000 1.181 218 A CA 2.247 54.417 52.037 0.221 0.000 0.627 218 A CB -0.915 18.191 19.000 0.176 0.000 0.818 218 A HN 0.489 nan 8.150 nan 0.000 0.445 219 S N -1.823 113.932 115.700 0.091 0.000 2.368 219 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 219 S C 1.834 176.541 174.600 0.178 0.000 1.029 219 S CA 1.372 59.557 58.200 -0.024 0.000 0.988 219 S CB -0.574 62.453 63.200 -0.289 0.000 0.838 219 S HN 0.685 nan 8.310 nan 0.000 0.462 220 Y N 0.870 121.224 120.300 0.090 0.000 2.224 220 Y HA -0.182 4.367 4.550 -0.000 0.000 0.289 220 Y C 1.726 177.534 175.900 -0.153 0.000 1.146 220 Y CA 1.392 59.471 58.100 -0.034 0.000 1.182 220 Y CB -0.314 37.970 38.460 -0.294 0.000 0.983 220 Y HN 0.306 nan 8.280 nan 0.000 0.524 221 Y N -1.840 118.554 120.300 0.156 0.000 2.490 221 Y HA -0.050 4.500 4.550 -0.000 0.000 0.285 221 Y C 2.287 178.193 175.900 0.011 0.000 1.117 221 Y CA 0.935 59.061 58.100 0.043 0.000 1.262 221 Y CB 0.072 38.581 38.460 0.081 0.000 1.043 221 Y HN -0.024 nan 8.280 nan 0.000 0.553 222 T N -1.698 112.948 114.554 0.154 0.000 3.035 222 T HA 0.113 4.463 4.350 -0.000 0.000 0.259 222 T C 1.752 176.488 174.700 0.061 0.000 1.078 222 T CA 1.061 63.215 62.100 0.090 0.000 1.132 222 T CB -0.254 68.653 68.868 0.065 0.000 0.900 222 T HN 0.538 nan 8.240 nan 0.000 0.480 223 G N 2.300 111.144 108.800 0.074 0.000 2.157 223 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.239 223 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.239 223 G C -0.124 174.865 174.900 0.149 0.000 0.982 223 G CA 0.329 45.485 45.100 0.094 0.000 0.650 223 G HN 0.709 nan 8.290 nan 0.000 0.527 224 E N -0.945 119.297 120.200 0.070 0.000 2.423 224 E HA 0.595 4.945 4.350 -0.000 0.000 0.280 224 E C -0.361 176.040 176.600 -0.332 0.000 1.030 224 E CA -1.472 54.898 56.400 -0.051 0.000 0.812 224 E CB 0.805 30.500 29.700 -0.009 0.000 1.313 224 E HN 0.207 nan 8.360 nan 0.000 0.456 225 I N 2.189 122.489 120.570 -0.451 0.000 2.587 225 I HA 0.119 4.289 4.170 -0.000 0.000 0.284 225 I C 0.201 176.202 176.117 -0.193 0.000 1.134 225 I CA 0.585 61.621 61.300 -0.440 0.000 1.410 225 I CB 0.054 37.869 38.000 -0.308 0.000 1.392 225 I HN 0.616 nan 8.210 nan 0.000 0.545 226 T N 1.394 115.862 114.554 -0.144 0.000 2.900 226 T HA 0.495 4.845 4.350 -0.000 0.000 0.295 226 T C -0.134 174.551 174.700 -0.025 0.000 1.044 226 T CA -0.879 61.189 62.100 -0.053 0.000 0.995 226 T CB 1.855 70.717 68.868 -0.010 0.000 1.072 226 T HN 0.601 nan 8.240 nan 0.000 0.473 227 T N 0.366 114.913 114.554 -0.012 0.000 2.889 227 T HA 0.432 4.782 4.350 -0.000 0.000 0.291 227 T C -0.413 174.312 174.700 0.043 0.000 0.995 227 T CA -0.649 61.447 62.100 -0.007 0.000 1.092 227 T CB 0.587 69.431 68.868 -0.040 0.000 0.954 227 T HN 0.956 nan 8.240 nan 0.000 0.506 228 H N 2.219 121.238 119.070 -0.086 0.000 2.877 228 H HA 0.517 5.073 4.556 -0.000 0.000 0.347 228 H C -1.228 173.990 175.328 -0.182 0.000 1.042 228 H CA -0.830 55.133 56.048 -0.143 0.000 1.276 228 H CB 1.571 31.208 29.762 -0.208 0.000 1.681 228 H HN 0.871 nan 8.280 nan 0.000 0.521 229 R N 3.700 123.758 120.500 -0.736 0.000 2.745 229 R HA 0.104 4.443 4.340 -0.000 0.000 0.290 229 R C 0.036 176.025 176.300 -0.519 0.000 1.260 229 R CA 0.102 55.868 56.100 -0.557 0.000 1.045 229 R CB 0.795 30.942 30.300 -0.254 0.000 1.257 229 R HN 0.803 nan 8.270 nan 0.000 0.400 230 T N -0.896 113.355 114.554 -0.505 0.000 2.976 230 T HA 0.101 4.451 4.350 -0.000 0.000 0.257 230 T C 0.865 175.489 174.700 -0.127 0.000 1.051 230 T CA 0.970 62.924 62.100 -0.244 0.000 1.141 230 T CB 0.266 69.065 68.868 -0.115 0.000 0.881 230 T HN 0.443 nan 8.240 nan 0.000 0.461 231 T N -0.979 113.515 114.554 -0.099 0.000 2.658 231 T HA 0.523 4.872 4.350 -0.000 0.000 0.305 231 T C -0.344 174.338 174.700 -0.030 0.000 1.551 231 T CA -0.204 61.865 62.100 -0.051 0.000 0.985 231 T CB 0.836 69.691 68.868 -0.022 0.000 1.731 231 T HN 0.453 nan 8.240 nan 0.000 0.486 232 G N 0.241 109.035 108.800 -0.010 0.000 2.653 232 G HA2 0.522 4.482 3.960 -0.000 0.000 0.265 232 G HA3 0.522 4.482 3.960 -0.000 0.000 0.265 232 G C -0.314 174.598 174.900 0.021 0.000 1.237 232 G CA 0.457 45.561 45.100 0.006 0.000 0.946 232 G HN 0.823 nan 8.290 nan 0.000 0.522 233 T N -1.248 113.324 114.554 0.031 0.000 2.889 233 T HA 0.273 4.623 4.350 -0.000 0.000 0.315 233 T C 1.292 176.017 174.700 0.042 0.000 1.291 233 T CA -0.694 61.430 62.100 0.041 0.000 1.028 233 T CB 1.244 70.143 68.868 0.052 0.000 1.235 233 T HN 0.274 nan 8.240 nan 0.000 0.491 234 L N 2.315 123.565 121.223 0.044 0.000 2.081 234 L HA 0.025 4.365 4.340 -0.000 0.000 0.212 234 L C 2.062 178.961 176.870 0.049 0.000 1.080 234 L CA 1.735 56.601 54.840 0.044 0.000 0.754 234 L CB -0.316 41.770 42.059 0.045 0.000 0.893 234 L HN 0.821 nan 8.230 nan 0.000 0.433 235 A N 0.302 123.155 122.820 0.054 0.000 3.077 235 A HA -0.016 4.304 4.320 -0.000 0.000 0.255 235 A C 1.384 179.003 177.584 0.058 0.000 1.728 235 A CA 0.085 52.157 52.037 0.058 0.000 1.383 235 A CB -0.743 18.294 19.000 0.062 0.000 1.097 235 A HN 0.567 nan 8.150 nan 0.000 0.634 236 D N 0.733 121.166 120.400 0.055 0.000 2.182 236 D HA -0.184 4.456 4.640 -0.000 0.000 0.201 236 D C 1.536 177.874 176.300 0.063 0.000 0.986 236 D CA 1.435 55.468 54.000 0.055 0.000 0.847 236 D CB -0.390 40.441 40.800 0.051 0.000 0.942 236 D HN 0.406 nan 8.370 nan 0.000 0.467 237 G N 0.187 109.027 108.800 0.067 0.000 2.462 237 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 237 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 237 G C 1.290 176.238 174.900 0.080 0.000 1.121 237 G CA 0.820 45.965 45.100 0.076 0.000 0.758 237 G HN 0.445 nan 8.290 nan 0.000 0.559 238 C N 0.766 120.107 119.300 0.069 0.000 2.647 238 C HA 0.275 4.735 4.460 -0.000 0.000 0.296 238 C C 0.309 175.326 174.990 0.045 0.000 1.403 238 C CA -1.316 57.734 59.018 0.053 0.000 1.781 238 C CB -0.597 27.175 27.740 0.053 0.000 2.464 238 C HN 0.336 nan 8.230 nan 0.000 0.559 239 D N 1.954 122.384 120.400 0.050 0.000 2.508 239 D HA 0.248 4.887 4.640 -0.000 0.000 0.224 239 D C -0.503 175.817 176.300 0.034 0.000 1.171 239 D CA 0.629 54.653 54.000 0.041 0.000 1.006 239 D CB 0.255 41.082 40.800 0.045 0.000 1.073 239 D HN 0.175 nan 8.370 nan 0.000 0.513 240 V N 2.845 122.768 119.914 0.015 0.000 2.524 240 V HA 0.129 4.249 4.120 -0.000 0.000 0.297 240 V C 1.297 177.382 176.094 -0.014 0.000 1.035 240 V CA -0.500 61.801 62.300 0.002 0.000 0.867 240 V CB 1.543 33.339 31.823 -0.045 0.000 1.004 240 V HN 0.474 nan 8.190 nan 0.000 0.426 241 S N 3.798 119.478 115.700 -0.033 0.000 2.436 241 S HA 0.132 4.602 4.470 -0.000 0.000 0.228 241 S C 0.845 175.429 174.600 -0.027 0.000 1.014 241 S CA 0.299 58.468 58.200 -0.051 0.000 0.950 241 S CB 0.221 63.363 63.200 -0.096 0.000 0.784 241 S HN 0.661 nan 8.310 nan 0.000 0.504 242 R N 1.939 122.430 120.500 -0.015 0.000 2.514 242 R HA 0.440 4.780 4.340 -0.000 0.000 0.296 242 R C -3.122 173.193 176.300 0.026 0.000 1.012 242 R CA -1.989 54.109 56.100 -0.002 0.000 0.897 242 R CB 1.748 32.044 30.300 -0.007 0.000 1.184 242 R HN 0.174 nan 8.270 nan 0.000 0.440 243 P HA 0.145 nan 4.420 nan 0.000 0.274 243 P C -0.066 177.321 177.300 0.144 0.000 1.246 243 P CA -0.209 62.899 63.100 0.013 0.000 0.795 243 P CB 0.766 32.485 31.700 0.031 0.000 1.006 244 G N 1.048 110.009 108.800 0.268 0.000 2.636 244 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.246 244 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.246 244 G C 0.958 176.001 174.900 0.237 0.000 1.216 244 G CA -0.485 44.836 45.100 0.370 0.000 0.854 244 G HN 0.481 nan 8.290 nan 0.000 0.572 245 N N 0.043 118.858 118.700 0.192 0.000 2.109 245 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 245 N C 2.437 178.050 175.510 0.173 0.000 1.034 245 N CA 0.830 53.983 53.050 0.172 0.000 0.846 245 N CB -0.165 38.395 38.487 0.122 0.000 1.010 245 N HN 0.436 nan 8.380 nan 0.000 0.425 246 L N 1.065 122.371 121.223 0.139 0.000 2.046 246 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 246 L C 2.652 179.583 176.870 0.102 0.000 1.077 246 L CA 1.601 56.503 54.840 0.103 0.000 0.747 246 L CB -1.210 40.900 42.059 0.086 0.000 0.896 246 L HN 0.320 nan 8.230 nan 0.000 0.432 247 T N -3.319 111.321 114.554 0.144 0.000 2.857 247 T HA -0.249 4.101 4.350 -0.000 0.000 0.266 247 T C 1.857 176.625 174.700 0.113 0.000 1.048 247 T CA 0.936 63.105 62.100 0.116 0.000 1.139 247 T CB -0.638 68.309 68.868 0.133 0.000 0.874 247 T HN 0.301 nan 8.240 nan 0.000 0.455 248 Y N 2.233 122.561 120.300 0.047 0.000 2.181 248 Y HA -0.020 4.530 4.550 -0.000 0.000 0.288 248 Y C 2.519 178.443 175.900 0.039 0.000 1.146 248 Y CA 1.629 59.753 58.100 0.041 0.000 1.164 248 Y CB -0.511 37.976 38.460 0.046 0.000 0.982 248 Y HN 0.373 nan 8.280 nan 0.000 0.515 249 E N 0.014 120.140 120.200 -0.123 0.000 2.085 249 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 249 E C 2.139 178.626 176.600 -0.189 0.000 0.994 249 E CA 1.874 58.151 56.400 -0.204 0.000 0.801 249 E CB -0.347 29.328 29.700 -0.041 0.000 0.743 249 E HN 0.623 nan 8.360 nan 0.000 0.453 250 I N 0.153 120.663 120.570 -0.100 0.000 2.202 250 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 250 I C 2.391 178.454 176.117 -0.090 0.000 1.091 250 I CA 0.584 61.840 61.300 -0.073 0.000 1.368 250 I CB -0.133 37.848 38.000 -0.032 0.000 1.058 250 I HN 0.056 nan 8.210 nan 0.000 0.410 251 V N 0.996 120.853 119.914 -0.095 0.000 2.261 251 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 251 V C 2.665 178.746 176.094 -0.021 0.000 1.047 251 V CA 2.236 64.501 62.300 -0.059 0.000 1.015 251 V CB -0.753 31.057 31.823 -0.022 0.000 0.642 251 V HN 0.435 nan 8.190 nan 0.000 0.446 252 R N 0.207 120.592 120.500 -0.192 0.000 2.103 252 R HA -0.275 4.065 4.340 -0.000 0.000 0.242 252 R C 2.223 178.447 176.300 -0.127 0.000 1.142 252 R CA 2.408 58.377 56.100 -0.218 0.000 0.960 252 R CB -0.298 29.679 30.300 -0.538 0.000 0.858 252 R HN 0.559 nan 8.270 nan 0.000 0.439 253 E N -0.034 120.088 120.200 -0.130 0.000 2.072 253 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 253 E C 1.567 178.142 176.600 -0.042 0.000 0.985 253 E CA 1.465 57.816 56.400 -0.083 0.000 0.801 253 E CB 0.144 29.795 29.700 -0.081 0.000 0.750 253 E HN 0.485 nan 8.360 nan 0.000 0.452 254 L N -0.792 120.413 121.223 -0.030 0.000 2.749 254 L HA 0.285 4.625 4.340 -0.000 0.000 0.242 254 L C -0.152 176.706 176.870 -0.019 0.000 1.103 254 L CA -0.297 54.528 54.840 -0.025 0.000 0.906 254 L CB 1.224 43.261 42.059 -0.038 0.000 1.228 254 L HN -0.134 nan 8.230 nan 0.000 0.517 255 V N 1.008 120.923 119.914 0.001 0.000 2.498 255 V HA 0.053 4.173 4.120 -0.000 0.000 0.279 255 V C 0.797 176.901 176.094 0.017 0.000 1.048 255 V CA -0.067 62.205 62.300 -0.046 0.000 0.967 255 V CB 1.653 33.381 31.823 -0.159 0.000 0.988 255 V HN 0.185 nan 8.190 nan 0.000 0.473 256 D N 2.130 122.506 120.400 -0.041 0.000 2.123 256 D HA 0.017 4.657 4.640 -0.000 0.000 0.200 256 D C 0.423 176.751 176.300 0.046 0.000 0.976 256 D CA 1.295 55.296 54.000 0.001 0.000 0.831 256 D CB 0.579 41.336 40.800 -0.072 0.000 0.974 256 D HN 0.633 nan 8.370 nan 0.000 0.469 257 D N -1.034 119.311 120.400 -0.092 0.000 2.671 257 D HA 0.349 4.989 4.640 -0.000 0.000 0.273 257 D C -1.332 174.783 176.300 -0.308 0.000 1.264 257 D CA -0.482 53.469 54.000 -0.081 0.000 0.788 257 D CB 2.414 43.245 40.800 0.051 0.000 1.324 257 D HN -0.190 nan 8.370 nan 0.000 0.424 258 I N 1.919 122.347 120.570 -0.236 0.000 2.512 258 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 258 I C 0.180 176.323 176.117 0.044 0.000 1.069 258 I CA -0.912 60.267 61.300 -0.201 0.000 1.056 258 I CB 1.914 39.673 38.000 -0.403 0.000 1.229 258 I HN 0.129 nan 8.210 nan 0.000 0.429 259 V N 4.568 124.486 119.914 0.006 0.000 3.096 259 V HA 0.674 4.794 4.120 -0.000 0.000 0.319 259 V C -0.441 175.645 176.094 -0.013 0.000 1.082 259 V CA -0.777 61.536 62.300 0.022 0.000 1.022 259 V CB 2.079 33.917 31.823 0.025 0.000 1.103 259 V HN 0.543 nan 8.190 nan 0.000 0.455 260 L N 2.377 123.582 121.223 -0.030 0.000 2.362 260 L HA 0.838 5.178 4.340 -0.000 0.000 0.271 260 L C -0.563 176.306 176.870 -0.001 0.000 1.002 260 L CA -0.920 53.895 54.840 -0.041 0.000 0.818 260 L CB 2.032 44.017 42.059 -0.124 0.000 1.298 260 L HN 0.795 nan 8.230 nan 0.000 0.420 261 V N -0.922 119.007 119.914 0.026 0.000 2.823 261 V HA 0.713 4.833 4.120 -0.000 0.000 0.312 261 V C 0.110 176.237 176.094 0.054 0.000 1.072 261 V CA -0.684 61.640 62.300 0.040 0.000 0.937 261 V CB 1.620 33.471 31.823 0.047 0.000 1.013 261 V HN 0.847 nan 8.190 nan 0.000 0.430 262 S N 1.773 117.503 115.700 0.051 0.000 2.614 262 S HA 0.350 4.819 4.470 -0.000 0.000 0.265 262 S C 0.791 175.424 174.600 0.056 0.000 1.303 262 S CA -0.237 57.996 58.200 0.055 0.000 1.000 262 S CB 1.081 64.308 63.200 0.046 0.000 0.935 262 S HN 0.813 nan 8.310 nan 0.000 0.551 263 E N 1.199 121.431 120.200 0.054 0.000 2.085 263 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 263 E C 1.399 178.027 176.600 0.047 0.000 0.994 263 E CA 1.438 57.868 56.400 0.050 0.000 0.801 263 E CB -0.559 29.168 29.700 0.045 0.000 0.743 263 E HN 0.695 nan 8.360 nan 0.000 0.453 264 D N 0.791 121.216 120.400 0.043 0.000 2.117 264 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 264 D C 1.834 178.163 176.300 0.048 0.000 0.987 264 D CA 0.867 54.891 54.000 0.041 0.000 0.829 264 D CB -0.155 40.666 40.800 0.035 0.000 0.961 264 D HN 0.357 nan 8.370 nan 0.000 0.460 265 E N 0.061 120.293 120.200 0.052 0.000 2.106 265 E HA -0.082 4.267 4.350 -0.000 0.000 0.192 265 E C 2.301 178.946 176.600 0.075 0.000 0.984 265 E CA 0.345 56.783 56.400 0.063 0.000 0.806 265 E CB 0.046 29.782 29.700 0.060 0.000 0.750 265 E HN 0.305 nan 8.360 nan 0.000 0.458 266 I N 0.512 121.123 120.570 0.068 0.000 2.202 266 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 266 I C 2.646 178.807 176.117 0.072 0.000 1.091 266 I CA 0.970 62.313 61.300 0.072 0.000 1.368 266 I CB -0.173 37.865 38.000 0.063 0.000 1.058 266 I HN -0.002 nan 8.210 nan 0.000 0.410 267 R N 0.881 121.417 120.500 0.060 0.000 2.073 267 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 267 R C 2.226 178.562 176.300 0.060 0.000 1.134 267 R CA 1.676 57.809 56.100 0.054 0.000 0.952 267 R CB -0.176 30.149 30.300 0.042 0.000 0.850 267 R HN 0.359 nan 8.270 nan 0.000 0.433 268 N N -0.029 118.709 118.700 0.063 0.000 2.094 268 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 268 N C 1.724 177.298 175.510 0.105 0.000 1.023 268 N CA 1.607 54.698 53.050 0.069 0.000 0.857 268 N CB -0.493 38.034 38.487 0.067 0.000 1.013 268 N HN 0.126 nan 8.380 nan 0.000 0.426 269 S N 0.406 116.189 115.700 0.138 0.000 2.368 269 S HA -0.006 4.463 4.470 -0.000 0.000 0.225 269 S C 1.958 176.676 174.600 0.196 0.000 1.030 269 S CA 0.838 59.169 58.200 0.219 0.000 0.999 269 S CB -0.017 63.300 63.200 0.194 0.000 0.844 269 S HN 0.205 nan 8.310 nan 0.000 0.459 270 M N 0.510 120.183 119.600 0.122 0.000 2.099 270 M HA 0.001 4.481 4.480 -0.000 0.000 0.262 270 M C 2.066 178.412 176.300 0.077 0.000 1.067 270 M CA 1.468 56.824 55.300 0.093 0.000 1.124 270 M CB -0.526 32.113 32.600 0.065 0.000 1.353 270 M HN 0.314 nan 8.290 nan 0.000 0.410 271 I N 0.291 120.896 120.570 0.058 0.000 2.208 271 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 271 I C 2.723 178.843 176.117 0.004 0.000 1.097 271 I CA 1.332 62.646 61.300 0.023 0.000 1.363 271 I CB -0.601 37.406 38.000 0.010 0.000 1.051 271 I HN 0.277 nan 8.210 nan 0.000 0.413 272 A N 0.691 123.529 122.820 0.031 0.000 1.933 272 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 272 A C 2.291 179.918 177.584 0.072 0.000 1.175 272 A CA 1.409 53.426 52.037 -0.034 0.000 0.628 272 A CB -0.766 18.252 19.000 0.030 0.000 0.814 272 A HN 0.386 nan 8.150 nan 0.000 0.444 273 L N -0.765 120.583 121.223 0.209 0.000 2.109 273 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 273 L C 2.456 179.387 176.870 0.102 0.000 1.086 273 L CA 0.932 55.908 54.840 0.227 0.000 0.760 273 L CB -0.380 41.792 42.059 0.190 0.000 0.910 273 L HN 0.377 nan 8.230 nan 0.000 0.437 274 I N -0.576 120.025 120.570 0.050 0.000 2.113 274 I HA -0.338 3.832 4.170 -0.000 0.000 0.238 274 I C 2.715 178.824 176.117 -0.013 0.000 1.070 274 I CA 1.573 62.880 61.300 0.011 0.000 1.332 274 I CB -0.186 37.816 38.000 0.003 0.000 1.044 274 I HN 0.362 nan 8.210 nan 0.000 0.402 275 Q N 0.338 120.111 119.800 -0.045 0.000 2.083 275 Q HA -0.137 4.203 4.340 -0.000 0.000 0.198 275 Q C 2.213 178.150 176.000 -0.106 0.000 0.969 275 Q CA 1.059 56.812 55.803 -0.083 0.000 0.838 275 Q CB 0.232 28.897 28.738 -0.122 0.000 0.900 275 Q HN 0.288 nan 8.270 nan 0.000 0.436 276 R N -0.293 120.120 120.500 -0.146 0.000 2.206 276 R HA 0.162 4.502 4.340 -0.000 0.000 0.198 276 R C 0.750 177.063 176.300 0.021 0.000 0.986 276 R CA 0.442 56.449 56.100 -0.156 0.000 1.029 276 R CB 0.168 30.193 30.300 -0.458 0.000 0.966 276 R HN 0.294 nan 8.270 nan 0.000 0.487 277 N N 0.422 119.172 118.700 0.083 0.000 2.159 277 N HA 0.025 4.764 4.740 -0.000 0.000 0.217 277 N C -0.410 175.153 175.510 0.087 0.000 1.223 277 N CA -0.066 53.069 53.050 0.142 0.000 0.896 277 N CB 0.834 39.472 38.487 0.252 0.000 1.064 277 N HN -0.118 nan 8.380 nan 0.000 0.518 278 K N 0.013 120.434 120.400 0.036 0.000 3.160 278 K HA -0.121 4.199 4.320 -0.000 0.000 0.280 278 K C -0.060 176.518 176.600 -0.038 0.000 1.154 278 K CA 0.459 56.746 56.287 -0.000 0.000 0.822 278 K CB -2.715 29.786 32.500 0.002 0.000 1.239 278 K HN 0.279 nan 8.250 nan 0.000 0.489 279 V N -2.276 117.615 119.914 -0.037 0.000 2.628 279 V HA 0.663 4.783 4.120 -0.000 0.000 0.306 279 V C 0.524 176.584 176.094 -0.056 0.000 1.045 279 V CA -1.266 60.966 62.300 -0.113 0.000 0.905 279 V CB 2.606 34.288 31.823 -0.234 0.000 0.997 279 V HN 0.056 nan 8.190 nan 0.000 0.436 280 I N 3.429 123.955 120.570 -0.073 0.000 2.428 280 I HA 0.545 4.715 4.170 -0.000 0.000 0.289 280 I C 0.399 176.505 176.117 -0.019 0.000 1.019 280 I CA 0.515 61.795 61.300 -0.033 0.000 1.351 280 I CB 1.294 39.274 38.000 -0.033 0.000 1.412 280 I HN 1.035 nan 8.210 nan 0.000 0.513 281 T N 5.587 120.148 114.554 0.012 0.000 2.916 281 T HA 0.387 4.737 4.350 -0.000 0.000 0.298 281 T C -0.443 174.281 174.700 0.039 0.000 1.031 281 T CA -0.736 61.383 62.100 0.033 0.000 0.993 281 T CB 1.411 70.309 68.868 0.050 0.000 1.045 281 T HN 0.727 nan 8.240 nan 0.000 0.454 282 E N 2.878 123.106 120.200 0.046 0.000 2.314 282 E HA 0.491 4.841 4.350 -0.000 0.000 0.262 282 E C 1.438 178.072 176.600 0.056 0.000 1.093 282 E CA -0.534 55.896 56.400 0.049 0.000 0.908 282 E CB 0.544 30.274 29.700 0.050 0.000 1.091 282 E HN 0.680 nan 8.360 nan 0.000 0.425 283 G N 1.385 110.217 108.800 0.055 0.000 2.513 283 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.219 283 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.219 283 G C 1.491 176.429 174.900 0.063 0.000 1.160 283 G CA 1.311 46.445 45.100 0.058 0.000 0.767 283 G HN 0.668 nan 8.290 nan 0.000 0.571 284 A N 0.727 123.588 122.820 0.069 0.000 1.902 284 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 284 A C 2.734 180.366 177.584 0.081 0.000 1.181 284 A CA 2.078 54.162 52.037 0.078 0.000 0.623 284 A CB -1.053 18.005 19.000 0.097 0.000 0.818 284 A HN 0.640 nan 8.150 nan 0.000 0.443 285 G N -0.963 107.888 108.800 0.086 0.000 2.470 285 G HA2 0.096 4.056 3.960 -0.000 0.000 0.220 285 G HA3 0.096 4.056 3.960 -0.000 0.000 0.220 285 G C 1.332 176.268 174.900 0.062 0.000 1.121 285 G CA 1.126 46.277 45.100 0.085 0.000 0.766 285 G HN 0.855 nan 8.290 nan 0.000 0.553 286 A N -0.216 122.640 122.820 0.059 0.000 2.308 286 A HA 0.488 4.808 4.320 -0.000 0.000 0.217 286 A C 2.132 179.746 177.584 0.050 0.000 1.216 286 A CA -0.141 51.929 52.037 0.056 0.000 0.864 286 A CB -0.048 18.997 19.000 0.076 0.000 0.902 286 A HN 0.304 nan 8.150 nan 0.000 0.499 287 L N -0.656 120.593 121.223 0.044 0.000 2.012 287 L HA -0.235 4.104 4.340 -0.000 0.000 0.210 287 L C 3.087 179.971 176.870 0.024 0.000 1.073 287 L CA 1.416 56.280 54.840 0.039 0.000 0.748 287 L CB -0.526 41.553 42.059 0.034 0.000 0.891 287 L HN 0.449 nan 8.230 nan 0.000 0.431 288 A N -0.981 121.839 122.820 -0.001 0.000 1.902 288 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 288 A C 2.375 179.942 177.584 -0.027 0.000 1.181 288 A CA 1.927 53.950 52.037 -0.024 0.000 0.623 288 A CB -1.188 17.783 19.000 -0.049 0.000 0.818 288 A HN 0.553 nan 8.150 nan 0.000 0.443 289 C N -1.101 118.166 119.300 -0.055 0.000 2.435 289 C HA 0.122 4.581 4.460 -0.000 0.000 0.279 289 C C 3.291 178.372 174.990 0.151 0.000 1.321 289 C CA 0.544 59.520 59.018 -0.069 0.000 1.752 289 C CB -1.312 26.276 27.740 -0.254 0.000 1.959 289 C HN 0.701 nan 8.230 nan 0.000 0.500 290 A N 0.622 123.514 122.820 0.121 0.000 1.902 290 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 290 A C 2.355 180.001 177.584 0.102 0.000 1.181 290 A CA 2.065 54.179 52.037 0.127 0.000 0.623 290 A CB -0.804 18.252 19.000 0.092 0.000 0.818 290 A HN 0.572 nan 8.150 nan 0.000 0.443 291 A N -0.421 122.442 122.820 0.071 0.000 1.969 291 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 291 A C 2.128 179.756 177.584 0.073 0.000 1.169 291 A CA 1.346 53.417 52.037 0.057 0.000 0.635 291 A CB -0.515 18.504 19.000 0.031 0.000 0.810 291 A HN 0.475 nan 8.150 nan 0.000 0.445 292 L N -0.762 120.518 121.223 0.095 0.000 2.093 292 L HA -0.114 4.225 4.340 -0.000 0.000 0.208 292 L C 2.257 179.207 176.870 0.134 0.000 1.085 292 L CA 0.906 55.818 54.840 0.120 0.000 0.755 292 L CB -0.377 41.774 42.059 0.153 0.000 0.904 292 L HN 0.367 nan 8.230 nan 0.000 0.435 293 L N -0.877 120.444 121.223 0.163 0.000 2.418 293 L HA -0.044 4.296 4.340 -0.000 0.000 0.218 293 L C 2.750 179.658 176.870 0.064 0.000 1.125 293 L CA 0.715 55.618 54.840 0.105 0.000 0.835 293 L CB -0.423 41.712 42.059 0.128 0.000 0.953 293 L HN 0.330 nan 8.230 nan 0.000 0.454 294 S N -0.030 115.710 115.700 0.067 0.000 2.399 294 S HA -0.099 4.370 4.470 -0.000 0.000 0.231 294 S C 1.752 176.371 174.600 0.031 0.000 1.022 294 S CA 1.128 59.356 58.200 0.046 0.000 0.983 294 S CB -0.203 63.024 63.200 0.044 0.000 0.803 294 S HN 0.550 nan 8.310 nan 0.000 0.480 295 G N 1.061 109.880 108.800 0.032 0.000 2.195 295 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.224 295 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.224 295 G C 0.824 175.736 174.900 0.021 0.000 0.990 295 G CA 0.336 45.447 45.100 0.019 0.000 0.639 295 G HN 0.532 nan 8.290 nan 0.000 0.514 296 K N -0.164 120.256 120.400 0.033 0.000 2.217 296 K HA 0.276 4.596 4.320 -0.000 0.000 0.202 296 K C 1.844 178.484 176.600 0.068 0.000 1.051 296 K CA 0.929 57.239 56.287 0.038 0.000 0.952 296 K CB -0.035 32.488 32.500 0.038 0.000 0.736 296 K HN 0.450 nan 8.250 nan 0.000 0.453 297 L N 0.927 122.203 121.223 0.088 0.000 2.653 297 L HA 0.044 4.384 4.340 -0.000 0.000 0.231 297 L C 0.701 177.632 176.870 0.101 0.000 1.153 297 L CA -0.205 54.735 54.840 0.167 0.000 0.933 297 L CB 0.010 42.158 42.059 0.149 0.000 1.175 297 L HN -0.001 nan 8.230 nan 0.000 0.473 298 D N 0.498 120.913 120.400 0.025 0.000 2.149 298 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 298 D C 2.265 178.536 176.300 -0.048 0.000 0.990 298 D CA 1.772 55.769 54.000 -0.006 0.000 0.839 298 D CB 0.110 40.900 40.800 -0.017 0.000 0.948 298 D HN 0.325 nan 8.370 nan 0.000 0.460 299 S N -1.257 114.358 115.700 -0.141 0.000 2.561 299 S HA -0.069 4.400 4.470 -0.000 0.000 0.225 299 S C 1.328 175.768 174.600 -0.266 0.000 0.977 299 S CA 0.526 58.596 58.200 -0.216 0.000 0.926 299 S CB -0.417 62.617 63.200 -0.277 0.000 0.769 299 S HN 0.416 nan 8.310 nan 0.000 0.533 300 H N 0.831 119.904 119.070 0.005 0.000 2.604 300 H HA 0.400 4.956 4.556 -0.000 0.000 0.273 300 H C 1.973 177.303 175.328 0.004 0.000 0.971 300 H CA 0.860 56.910 56.048 0.004 0.000 1.249 300 H CB 0.196 29.960 29.762 0.004 0.000 1.449 300 H HN 0.565 nan 8.280 nan 0.000 0.512 301 I N -1.682 118.954 120.570 0.109 0.000 4.035 301 I HA 0.164 4.334 4.170 -0.000 0.000 0.321 301 I C -0.056 176.085 176.117 0.039 0.000 1.289 301 I CA 0.009 61.353 61.300 0.074 0.000 1.236 301 I CB 0.218 38.261 38.000 0.071 0.000 1.076 301 I HN -0.037 nan 8.210 nan 0.000 0.418 302 Q N 3.022 122.834 119.800 0.021 0.000 2.297 302 Q HA 0.144 4.483 4.340 -0.000 0.000 0.267 302 Q C -0.150 175.855 176.000 0.008 0.000 1.006 302 Q CA 0.016 55.822 55.803 0.005 0.000 0.896 302 Q CB 0.336 29.069 28.738 -0.008 0.000 1.186 302 Q HN 0.338 nan 8.270 nan 0.000 0.392 303 N N 1.502 120.205 118.700 0.006 0.000 2.714 303 N HA -0.179 4.560 4.740 -0.000 0.000 0.250 303 N C -0.973 174.546 175.510 0.016 0.000 1.117 303 N CA 1.120 54.174 53.050 0.008 0.000 0.719 303 N CB -0.420 38.069 38.487 0.003 0.000 1.081 303 N HN 0.495 nan 8.380 nan 0.000 0.557 304 R N 0.507 121.022 120.500 0.026 0.000 2.930 304 R HA 0.500 4.840 4.340 -0.000 0.000 0.257 304 R C 0.412 176.745 176.300 0.055 0.000 1.107 304 R CA -0.584 55.535 56.100 0.032 0.000 0.999 304 R CB 1.010 31.332 30.300 0.037 0.000 1.209 304 R HN 0.009 nan 8.270 nan 0.000 0.486 305 K N 0.878 121.312 120.400 0.057 0.000 2.235 305 K HA 0.482 4.802 4.320 -0.000 0.000 0.266 305 K C -0.754 175.899 176.600 0.088 0.000 0.980 305 K CA -0.361 56.000 56.287 0.124 0.000 0.849 305 K CB 1.893 34.437 32.500 0.074 0.000 1.098 305 K HN 0.380 nan 8.250 nan 0.000 0.445 306 T N 1.430 116.078 114.554 0.157 0.000 2.886 306 T HA 0.272 4.622 4.350 -0.000 0.000 0.292 306 T C -0.662 174.121 174.700 0.139 0.000 1.012 306 T CA -0.628 61.526 62.100 0.091 0.000 0.982 306 T CB 1.810 70.714 68.868 0.061 0.000 1.018 306 T HN 0.147 nan 8.240 nan 0.000 0.451 307 V N 2.787 122.725 119.914 0.040 0.000 2.394 307 V HA 0.579 4.698 4.120 -0.000 0.000 0.282 307 V C 0.245 176.323 176.094 -0.027 0.000 1.031 307 V CA -0.525 61.787 62.300 0.020 0.000 0.881 307 V CB 1.734 33.524 31.823 -0.056 0.000 0.982 307 V HN 0.919 nan 8.190 nan 0.000 0.451 308 S N 5.997 121.670 115.700 -0.046 0.000 2.442 308 S HA 0.546 5.016 4.470 -0.000 0.000 0.297 308 S C -0.411 174.146 174.600 -0.073 0.000 1.131 308 S CA -0.764 57.387 58.200 -0.082 0.000 1.092 308 S CB 0.424 63.535 63.200 -0.149 0.000 0.998 308 S HN 0.476 nan 8.310 nan 0.000 0.478 309 I N 5.986 126.517 120.570 -0.065 0.000 2.379 309 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 309 I C -0.068 176.047 176.117 -0.003 0.000 1.063 309 I CA -0.477 60.794 61.300 -0.047 0.000 1.351 309 I CB 0.535 38.483 38.000 -0.086 0.000 1.410 309 I HN 0.551 nan 8.210 nan 0.000 0.505 310 I N 6.776 127.378 120.570 0.053 0.000 2.243 310 I HA 0.033 4.203 4.170 -0.000 0.000 0.297 310 I C 1.759 177.961 176.117 0.142 0.000 1.161 310 I CA 0.099 61.466 61.300 0.111 0.000 1.298 310 I CB -0.345 37.782 38.000 0.212 0.000 1.475 310 I HN 0.574 nan 8.210 nan 0.000 0.561 311 S N 3.169 118.954 115.700 0.141 0.000 2.423 311 S HA 0.087 4.557 4.470 -0.000 0.000 0.231 311 S C 0.960 175.743 174.600 0.305 0.000 1.014 311 S CA 0.477 58.838 58.200 0.268 0.000 0.965 311 S CB 0.084 63.458 63.200 0.289 0.000 0.785 311 S HN 0.644 nan 8.310 nan 0.000 0.495 312 G N -1.567 107.341 108.800 0.179 0.000 2.703 312 G HA2 0.524 4.484 3.960 -0.000 0.000 0.294 312 G HA3 0.524 4.484 3.960 -0.000 0.000 0.294 312 G C -0.180 174.766 174.900 0.077 0.000 1.451 312 G CA -0.281 44.889 45.100 0.116 0.000 0.869 312 G HN 0.433 nan 8.290 nan 0.000 0.516 313 G N -0.261 108.570 108.800 0.051 0.000 3.969 313 G HA2 0.197 4.156 3.960 -0.000 0.000 0.291 313 G HA3 0.197 4.156 3.960 -0.000 0.000 0.291 313 G C -0.079 174.837 174.900 0.027 0.000 1.016 313 G CA -0.328 44.790 45.100 0.030 0.000 0.819 313 G HN 0.375 nan 8.290 nan 0.000 0.493 314 N N 1.611 120.331 118.700 0.034 0.000 2.868 314 N HA 0.301 5.041 4.740 -0.000 0.000 0.252 314 N C -1.019 174.510 175.510 0.032 0.000 1.130 314 N CA 0.003 53.073 53.050 0.033 0.000 1.026 314 N CB 1.308 39.816 38.487 0.036 0.000 1.335 314 N HN 0.380 nan 8.380 nan 0.000 0.516 315 I N 0.201 120.787 120.570 0.026 0.000 2.545 315 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 315 I C -0.836 175.292 176.117 0.019 0.000 1.040 315 I CA -0.827 60.488 61.300 0.025 0.000 1.068 315 I CB 1.669 39.685 38.000 0.025 0.000 1.251 315 I HN 0.043 nan 8.210 nan 0.000 0.424 316 D N 6.288 126.699 120.400 0.018 0.000 2.443 316 D HA 0.049 4.689 4.640 -0.000 0.000 0.239 316 D C 1.059 177.365 176.300 0.010 0.000 1.136 316 D CA -0.048 53.960 54.000 0.013 0.000 0.879 316 D CB 1.357 42.165 40.800 0.013 0.000 1.195 316 D HN 0.401 nan 8.370 nan 0.000 0.443 317 L N 2.304 123.531 121.223 0.006 0.000 2.127 317 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 317 L C 2.518 179.391 176.870 0.005 0.000 1.089 317 L CA 1.493 56.335 54.840 0.004 0.000 0.757 317 L CB -1.070 40.989 42.059 0.001 0.000 0.899 317 L HN 0.508 nan 8.230 nan 0.000 0.434 318 S N -0.598 115.106 115.700 0.006 0.000 2.383 318 S HA -0.300 4.170 4.470 -0.000 0.000 0.229 318 S C 2.195 176.800 174.600 0.009 0.000 1.030 318 S CA 1.380 59.583 58.200 0.006 0.000 1.002 318 S CB -0.485 62.719 63.200 0.007 0.000 0.829 318 S HN 0.451 nan 8.310 nan 0.000 0.467 319 R N 0.735 121.242 120.500 0.011 0.000 2.115 319 R HA 0.111 4.451 4.340 -0.000 0.000 0.226 319 R C 2.018 178.326 176.300 0.014 0.000 1.100 319 R CA 1.102 57.210 56.100 0.014 0.000 0.980 319 R CB -0.556 29.755 30.300 0.018 0.000 0.875 319 R HN 0.357 nan 8.270 nan 0.000 0.445 320 V N -0.029 119.892 119.914 0.011 0.000 2.295 320 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 320 V C 2.246 178.344 176.094 0.007 0.000 1.049 320 V CA 2.087 64.392 62.300 0.009 0.000 1.024 320 V CB -0.605 31.222 31.823 0.005 0.000 0.648 320 V HN 0.434 nan 8.190 nan 0.000 0.447 321 S N -1.101 114.602 115.700 0.005 0.000 2.370 321 S HA -0.300 4.170 4.470 -0.000 0.000 0.226 321 S C 2.111 176.714 174.600 0.005 0.000 1.033 321 S CA 2.076 60.279 58.200 0.003 0.000 1.011 321 S CB -0.304 62.898 63.200 0.003 0.000 0.852 321 S HN 0.644 nan 8.310 nan 0.000 0.457 322 Q N -0.083 119.721 119.800 0.007 0.000 2.046 322 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 322 Q C 2.156 178.162 176.000 0.010 0.000 0.975 322 Q CA 1.562 57.370 55.803 0.008 0.000 0.836 322 Q CB -0.290 28.454 28.738 0.011 0.000 0.896 322 Q HN 0.574 nan 8.270 nan 0.000 0.428 323 I N 0.764 121.341 120.570 0.012 0.000 2.286 323 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 323 I C 2.414 178.537 176.117 0.009 0.000 1.115 323 I CA 1.841 63.149 61.300 0.014 0.000 1.392 323 I CB -0.307 37.705 38.000 0.019 0.000 1.065 323 I HN 0.344 nan 8.210 nan 0.000 0.418 324 T N -2.951 111.607 114.554 0.006 0.000 3.067 324 T HA 0.054 4.404 4.350 -0.000 0.000 0.261 324 T C 1.889 176.589 174.700 -0.001 0.000 1.110 324 T CA 0.702 62.803 62.100 0.001 0.000 1.113 324 T CB -0.635 68.232 68.868 -0.002 0.000 0.917 324 T HN 0.356 nan 8.240 nan 0.000 0.499 325 G N 0.956 109.757 108.800 0.001 0.000 2.777 325 G HA2 0.315 4.275 3.960 -0.000 0.000 0.211 325 G HA3 0.315 4.275 3.960 -0.000 0.000 0.211 325 G C 0.493 175.394 174.900 0.002 0.000 1.149 325 G CA -0.398 44.703 45.100 0.001 0.000 0.785 325 G HN 0.466 nan 8.290 nan 0.000 0.536 326 L N 0.470 121.695 121.223 0.003 0.000 2.483 326 L HA 0.281 4.621 4.340 -0.000 0.000 0.275 326 L C 1.278 178.149 176.870 0.002 0.000 1.220 326 L CA -0.605 54.238 54.840 0.005 0.000 0.833 326 L CB 0.754 42.817 42.059 0.008 0.000 1.102 326 L HN 0.064 nan 8.230 nan 0.000 0.490 327 V N 1.119 121.035 119.914 0.002 0.000 2.248 327 V HA 0.299 4.419 4.120 -0.000 0.000 0.230 327 V C 0.171 176.265 176.094 0.000 0.000 1.383 327 V CA 1.474 63.775 62.300 0.001 0.000 1.442 327 V CB -1.834 29.990 31.823 0.002 0.000 1.472 327 V HN 0.893 nan 8.190 nan 0.000 0.490 328 D N 0.000 120.398 120.400 -0.003 0.000 6.856 328 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 328 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 328 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 328 D HN 0.000 nan 8.370 nan 0.000 0.683