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 2gn0_1_A DATA FIRST_RESID -1 DATA SEQUENCE MASHITYDLP VAIEDILEAK KRLAGKIYKT GMPRSNYFSE RCKGEIFLKF DATA SEQUENCE ENMQRTGSFX IRGAFNKLSS LTEAEKRKGV VACSAGNHAQ GVSLSCAMLG DATA SEQUENCE IDGKVVMPKG APKSKVAATC DYSAEVVLHG DNFNDTIAKV SEIVETEGRI DATA SEQUENCE FIPPYDDPKV IAGQGTIGLE IMEDLYDVDN VIVPIGGGGL IAGIAIAIKS DATA SEQUENCE INPTIKVIGV QAENVHGMAA SYYTGEITTH RTTGTLADGC DVSRPGNLTY DATA SEQUENCE EIVRELVDDI VLVSEDEIRN SMIALIQRNK VITEGAGALA CAALLSGKLD DATA SEQUENCE SHIQNRKTVS IISGGNIDLS RVSQITG 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 -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.341 176.300 0.068 0.000 1.140 -1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 -1 M CB 0.000 32.633 32.600 0.056 0.000 1.302 0 A N 0.227 123.057 122.820 0.016 0.000 1.908 0 A HA -0.085 4.235 4.320 0.001 0.000 0.218 0 A C 1.951 179.490 177.584 -0.074 0.000 1.181 0 A CA 2.683 54.702 52.037 -0.030 0.000 0.627 0 A CB -1.098 17.880 19.000 -0.038 0.000 0.818 0 A HN 0.624 nan 8.150 nan 0.000 0.445 1 S N -1.256 114.409 115.700 -0.058 0.000 2.368 1 S HA -0.143 4.327 4.470 0.001 0.000 0.224 1 S C 1.905 176.465 174.600 -0.068 0.000 1.029 1 S CA 1.408 59.515 58.200 -0.155 0.000 0.988 1 S CB -0.545 62.639 63.200 -0.026 0.000 0.838 1 S HN 0.879 nan 8.310 nan 0.000 0.462 2 H N 1.775 120.851 119.070 0.011 0.000 2.353 2 H HA 0.045 4.601 4.556 0.001 0.000 0.300 2 H C 1.772 177.118 175.328 0.031 0.000 1.090 2 H CA 1.673 57.763 56.048 0.070 0.000 1.327 2 H CB -0.499 29.291 29.762 0.046 0.000 1.383 2 H HN 0.349 nan 8.280 nan 0.000 0.508 3 I N -0.239 120.213 120.570 -0.198 0.000 2.179 3 I HA -0.277 3.893 4.170 0.001 0.000 0.242 3 I C 2.328 178.331 176.117 -0.191 0.000 1.088 3 I CA 1.739 62.895 61.300 -0.239 0.000 1.357 3 I CB -0.497 37.433 38.000 -0.116 0.000 1.051 3 I HN 0.327 nan 8.210 nan 0.000 0.409 4 T N -0.130 114.306 114.554 -0.197 0.000 2.720 4 T HA -0.222 4.128 4.350 0.001 0.000 0.268 4 T C 1.747 176.342 174.700 -0.175 0.000 1.037 4 T CA 1.686 63.648 62.100 -0.229 0.000 1.144 4 T CB -0.430 68.225 68.868 -0.356 0.000 0.864 4 T HN 0.346 nan 8.240 nan 0.000 0.444 5 Y N 0.940 121.204 120.300 -0.060 0.000 2.337 5 Y HA -0.017 4.534 4.550 0.001 0.000 0.293 5 Y C 2.139 177.997 175.900 -0.070 0.000 1.123 5 Y CA 0.322 58.395 58.100 -0.045 0.000 1.201 5 Y CB 0.248 38.701 38.460 -0.012 0.000 1.011 5 Y HN 0.186 nan 8.280 nan 0.000 0.545 6 D N -0.789 119.612 120.400 0.003 0.000 2.441 6 D HA 0.217 4.857 4.640 0.001 0.000 0.210 6 D C -0.110 176.127 176.300 -0.104 0.000 1.102 6 D CA 0.405 54.365 54.000 -0.067 0.000 0.840 6 D CB 0.855 41.560 40.800 -0.158 0.000 0.990 6 D HN 0.182 nan 8.370 nan 0.000 0.505 7 L N 1.439 122.593 121.223 -0.115 0.000 2.333 7 L HA 0.322 4.662 4.340 0.001 0.000 0.269 7 L C -1.591 175.251 176.870 -0.047 0.000 1.010 7 L CA -1.816 52.972 54.840 -0.087 0.000 0.818 7 L CB 2.583 44.575 42.059 -0.111 0.000 1.306 7 L HN -0.313 nan 8.230 nan 0.000 0.430 8 P HA 0.013 nan 4.420 nan 0.000 0.237 8 P C -0.149 177.145 177.300 -0.010 0.000 1.178 8 P CA 0.591 63.686 63.100 -0.008 0.000 0.766 8 P CB 0.439 32.144 31.700 0.008 0.000 0.876 9 V N -0.690 119.212 119.914 -0.021 0.000 2.925 9 V HA 0.783 4.904 4.120 0.001 0.000 0.311 9 V C -0.190 175.880 176.094 -0.039 0.000 1.104 9 V CA -0.878 61.410 62.300 -0.021 0.000 0.954 9 V CB 1.881 33.700 31.823 -0.008 0.000 1.022 9 V HN 0.156 nan 8.190 nan 0.000 0.427 10 A N 1.844 124.639 122.820 -0.042 0.000 2.552 10 A HA 0.798 5.118 4.320 0.001 0.000 0.288 10 A C 0.351 177.906 177.584 -0.049 0.000 1.193 10 A CA -0.414 51.588 52.037 -0.058 0.000 0.713 10 A CB 0.970 19.922 19.000 -0.081 0.000 1.305 10 A HN 0.785 nan 8.150 nan 0.000 0.424 11 I N 0.042 120.579 120.570 -0.055 0.000 2.248 11 I HA -0.181 3.990 4.170 0.001 0.000 0.248 11 I C 1.848 177.942 176.117 -0.038 0.000 1.107 11 I CA 2.198 63.472 61.300 -0.044 0.000 1.373 11 I CB -0.499 37.474 38.000 -0.046 0.000 1.055 11 I HN 0.784 nan 8.210 nan 0.000 0.418 12 E N 0.694 120.867 120.200 -0.045 0.000 2.085 12 E HA -0.219 4.131 4.350 0.001 0.000 0.194 12 E C 1.939 178.524 176.600 -0.025 0.000 0.994 12 E CA 1.664 58.042 56.400 -0.036 0.000 0.801 12 E CB -0.380 29.295 29.700 -0.042 0.000 0.743 12 E HN 0.558 nan 8.360 nan 0.000 0.453 13 D N 0.046 120.431 120.400 -0.024 0.000 2.144 13 D HA -0.135 4.505 4.640 0.001 0.000 0.199 13 D C 1.788 178.083 176.300 -0.008 0.000 0.984 13 D CA 0.827 54.819 54.000 -0.014 0.000 0.834 13 D CB -0.028 40.765 40.800 -0.012 0.000 0.955 13 D HN 0.169 nan 8.370 nan 0.000 0.465 14 I N 1.031 121.593 120.570 -0.012 0.000 2.252 14 I HA -0.159 4.011 4.170 0.001 0.000 0.245 14 I C 2.634 178.746 176.117 -0.008 0.000 1.102 14 I CA 0.636 61.931 61.300 -0.008 0.000 1.385 14 I CB -1.268 36.723 38.000 -0.015 0.000 1.064 14 I HN 0.021 nan 8.210 nan 0.000 0.414 15 L N 0.350 121.565 121.223 -0.013 0.000 2.083 15 L HA -0.176 4.164 4.340 0.001 0.000 0.209 15 L C 2.529 179.394 176.870 -0.008 0.000 1.083 15 L CA 1.221 56.053 54.840 -0.013 0.000 0.752 15 L CB -0.550 41.498 42.059 -0.018 0.000 0.899 15 L HN 0.264 nan 8.230 nan 0.000 0.433 16 E N 0.184 120.380 120.200 -0.006 0.000 2.077 16 E HA -0.240 4.110 4.350 0.001 0.000 0.193 16 E C 2.324 178.929 176.600 0.008 0.000 0.989 16 E CA 1.218 57.617 56.400 -0.002 0.000 0.800 16 E CB -0.155 29.543 29.700 -0.004 0.000 0.746 16 E HN 0.509 nan 8.360 nan 0.000 0.452 17 A N 1.714 124.542 122.820 0.013 0.000 1.902 17 A HA -0.248 4.072 4.320 0.001 0.000 0.217 17 A C 2.056 179.658 177.584 0.031 0.000 1.181 17 A CA 1.685 53.741 52.037 0.032 0.000 0.623 17 A CB -0.437 18.583 19.000 0.034 0.000 0.818 17 A HN 0.086 nan 8.150 nan 0.000 0.443 18 K N 0.020 120.425 120.400 0.009 0.000 2.044 18 K HA -0.230 4.090 4.320 0.001 0.000 0.210 18 K C 2.008 178.603 176.600 -0.008 0.000 1.049 18 K CA 1.955 58.238 56.287 -0.007 0.000 0.927 18 K CB -0.214 32.277 32.500 -0.015 0.000 0.713 18 K HN 0.475 nan 8.250 nan 0.000 0.443 19 K N 0.043 120.443 120.400 -0.000 0.000 2.057 19 K HA -0.121 4.200 4.320 0.001 0.000 0.207 19 K C 2.299 178.913 176.600 0.022 0.000 1.049 19 K CA 1.356 57.644 56.287 0.002 0.000 0.931 19 K CB -0.077 32.424 32.500 0.001 0.000 0.714 19 K HN 0.186 nan 8.250 nan 0.000 0.440 20 R N 0.294 120.823 120.500 0.048 0.000 2.115 20 R HA -0.058 4.282 4.340 0.001 0.000 0.230 20 R C 1.843 178.262 176.300 0.198 0.000 1.111 20 R CA 0.845 57.008 56.100 0.105 0.000 0.976 20 R CB -0.135 30.222 30.300 0.095 0.000 0.870 20 R HN 0.061 nan 8.270 nan 0.000 0.445 21 L N 0.484 121.773 121.223 0.109 0.000 2.558 21 L HA 0.160 4.501 4.340 0.001 0.000 0.225 21 L C 0.696 177.473 176.870 -0.155 0.000 1.128 21 L CA 0.202 55.031 54.840 -0.018 0.000 0.868 21 L CB -0.233 41.794 42.059 -0.054 0.000 1.006 21 L HN 0.008 nan 8.230 nan 0.000 0.454 22 A N -0.278 122.483 122.820 -0.099 0.000 2.524 22 A HA 0.423 4.743 4.320 0.001 0.000 0.250 22 A C 1.567 179.034 177.584 -0.195 0.000 1.078 22 A CA 0.549 52.494 52.037 -0.153 0.000 0.761 22 A CB -0.619 18.334 19.000 -0.079 0.000 1.012 22 A HN 0.629 nan 8.150 nan 0.000 0.500 23 G N 1.910 110.501 108.800 -0.347 0.000 2.184 23 G HA2 -0.250 3.711 3.960 0.001 0.000 0.264 23 G HA3 -0.250 3.711 3.960 0.001 0.000 0.264 23 G C 0.890 175.601 174.900 -0.315 0.000 0.975 23 G CA 0.871 45.787 45.100 -0.306 0.000 0.642 23 G HN 0.698 nan 8.290 nan 0.000 0.536 24 K N -1.067 119.067 120.400 -0.444 0.000 2.410 24 K HA 0.382 4.702 4.320 0.001 0.000 0.204 24 K C 0.732 177.080 176.600 -0.419 0.000 1.268 24 K CA 0.443 56.517 56.287 -0.356 0.000 0.896 24 K CB 0.656 32.890 32.500 -0.443 0.000 1.401 24 K HN 0.336 nan 8.250 nan 0.000 0.479 25 I N 2.133 122.389 120.570 -0.524 0.000 2.406 25 I HA 0.287 4.458 4.170 0.001 0.000 0.290 25 I C -0.607 175.298 176.117 -0.355 0.000 0.999 25 I CA -1.020 60.081 61.300 -0.331 0.000 1.124 25 I CB 0.652 38.473 38.000 -0.298 0.000 1.289 25 I HN 0.009 nan 8.210 nan 0.000 0.441 26 Y N 3.657 123.916 120.300 -0.068 0.000 2.496 26 Y HA 0.365 4.915 4.550 0.000 0.000 0.331 26 Y C 0.784 176.679 175.900 -0.010 0.000 1.140 26 Y CA -0.829 57.252 58.100 -0.033 0.000 1.166 26 Y CB 1.190 39.637 38.460 -0.023 0.000 1.249 26 Y HN 0.405 nan 8.280 nan 0.000 0.479 27 K N 1.554 122.046 120.400 0.154 0.000 2.451 27 K HA 0.110 4.430 4.320 0.001 0.000 0.280 27 K C -0.228 176.439 176.600 0.113 0.000 1.020 27 K CA -0.131 56.214 56.287 0.097 0.000 1.008 27 K CB 0.315 32.858 32.500 0.072 0.000 0.917 27 K HN 0.845 nan 8.250 nan 0.000 0.478 28 T N 1.131 115.745 114.554 0.100 0.000 2.899 28 T HA 0.393 4.744 4.350 0.001 0.000 0.284 28 T C 0.735 175.502 174.700 0.112 0.000 1.004 28 T CA -0.803 61.374 62.100 0.127 0.000 1.043 28 T CB 1.467 70.426 68.868 0.151 0.000 1.013 28 T HN 0.597 nan 8.240 nan 0.000 0.518 29 G N 0.241 109.148 108.800 0.177 0.000 2.614 29 G HA2 0.440 4.400 3.960 0.001 0.000 0.239 29 G HA3 0.440 4.400 3.960 0.001 0.000 0.239 29 G C -0.290 174.558 174.900 -0.087 0.000 1.240 29 G CA -0.707 44.468 45.100 0.125 0.000 0.842 29 G HN 0.870 nan 8.290 nan 0.000 0.584 30 M N 2.450 121.969 119.600 -0.135 0.000 3.600 30 M HA 0.226 4.707 4.480 0.001 0.000 0.397 30 M C -2.564 173.692 176.300 -0.073 0.000 1.860 30 M CA -1.300 53.873 55.300 -0.210 0.000 0.514 30 M CB 1.753 34.282 32.600 -0.118 0.000 1.473 30 M HN 0.376 nan 8.290 nan 0.000 0.485 31 P HA 0.184 nan 4.420 nan 0.000 0.276 31 P C -0.921 176.419 177.300 0.067 0.000 1.244 31 P CA -0.340 62.788 63.100 0.046 0.000 0.801 31 P CB 0.766 32.496 31.700 0.051 0.000 1.006 32 R N 0.803 121.316 120.500 0.021 0.000 2.623 32 R HA 0.189 4.530 4.340 0.001 0.000 0.271 32 R C 0.091 176.286 176.300 -0.175 0.000 1.043 32 R CA 0.081 55.931 56.100 -0.417 0.000 1.083 32 R CB 0.122 30.155 30.300 -0.446 0.000 0.974 32 R HN 0.467 nan 8.270 nan 0.000 0.436 33 S N 2.709 118.307 115.700 -0.171 0.000 2.433 33 S HA 0.174 4.644 4.470 0.001 0.000 0.310 33 S C 0.654 175.278 174.600 0.040 0.000 1.097 33 S CA -0.951 57.276 58.200 0.045 0.000 1.103 33 S CB 0.955 64.283 63.200 0.213 0.000 0.992 33 S HN 0.696 nan 8.310 nan 0.000 0.469 34 N N 3.438 122.179 118.700 0.068 0.000 2.058 34 N HA -0.146 4.594 4.740 0.001 0.000 0.191 34 N C 1.322 176.860 175.510 0.047 0.000 1.037 34 N CA 1.627 54.701 53.050 0.041 0.000 0.848 34 N CB -0.703 37.817 38.487 0.054 0.000 1.021 34 N HN 0.828 nan 8.380 nan 0.000 0.422 35 Y N 0.873 121.159 120.300 -0.023 0.000 2.114 35 Y HA -0.171 4.379 4.550 0.001 0.000 0.284 35 Y C 2.154 177.943 175.900 -0.184 0.000 1.143 35 Y CA 1.596 59.614 58.100 -0.137 0.000 1.135 35 Y CB -0.676 37.644 38.460 -0.234 0.000 0.980 35 Y HN -0.083 nan 8.280 nan 0.000 0.499 36 F N -0.461 119.486 119.950 -0.005 0.000 2.186 36 F HA -0.196 4.332 4.527 0.001 0.000 0.299 36 F C 2.601 178.311 175.800 -0.151 0.000 1.090 36 F CA 1.604 59.551 58.000 -0.088 0.000 1.307 36 F CB -0.690 38.325 39.000 0.025 0.000 1.019 36 F HN -0.056 nan 8.300 nan 0.000 0.489 37 S N -0.304 115.408 115.700 0.020 0.000 2.368 37 S HA -0.192 4.278 4.470 0.001 0.000 0.225 37 S C 1.879 176.420 174.600 -0.099 0.000 1.030 37 S CA 1.346 59.510 58.200 -0.061 0.000 0.999 37 S CB -0.350 62.786 63.200 -0.107 0.000 0.844 37 S HN 0.434 nan 8.310 nan 0.000 0.459 38 E N 0.753 120.864 120.200 -0.149 0.000 2.031 38 E HA -0.100 4.251 4.350 0.001 0.000 0.193 38 E C 2.443 178.913 176.600 -0.216 0.000 0.994 38 E CA 0.702 56.998 56.400 -0.174 0.000 0.800 38 E CB -0.051 29.533 29.700 -0.193 0.000 0.752 38 E HN 0.182 nan 8.360 nan 0.000 0.447 39 R N 0.098 120.388 120.500 -0.351 0.000 2.096 39 R HA -0.078 4.263 4.340 0.001 0.000 0.235 39 R C 2.180 178.389 176.300 -0.152 0.000 1.127 39 R CA 0.942 56.849 56.100 -0.322 0.000 0.968 39 R CB -0.686 29.308 30.300 -0.509 0.000 0.861 39 R HN 0.301 nan 8.270 nan 0.000 0.440 40 C N 0.121 119.363 119.300 -0.095 0.000 2.696 40 C HA 0.207 4.668 4.460 0.001 0.000 0.264 40 C C 0.711 175.683 174.990 -0.031 0.000 1.288 40 C CA -0.477 58.523 59.018 -0.029 0.000 1.717 40 C CB -0.430 27.325 27.740 0.025 0.000 1.893 40 C HN 0.496 nan 8.230 nan 0.000 0.577 41 K N 0.192 120.562 120.400 -0.050 0.000 3.069 41 K HA -0.169 4.151 4.320 0.001 0.000 0.267 41 K C 0.288 176.874 176.600 -0.024 0.000 1.082 41 K CA 0.526 56.789 56.287 -0.039 0.000 0.782 41 K CB -1.862 30.618 32.500 -0.034 0.000 1.230 41 K HN 0.729 nan 8.250 nan 0.000 0.488 42 G N 0.145 108.932 108.800 -0.022 0.000 2.645 42 G HA2 0.393 4.353 3.960 0.001 0.000 0.292 42 G HA3 0.393 4.353 3.960 0.001 0.000 0.292 42 G C -1.608 173.275 174.900 -0.027 0.000 1.415 42 G CA -0.910 44.185 45.100 -0.008 0.000 0.785 42 G HN 0.087 nan 8.290 nan 0.000 0.483 43 E N 0.525 120.717 120.200 -0.012 0.000 2.105 43 E HA 0.274 4.625 4.350 0.001 0.000 0.285 43 E C -0.322 176.206 176.600 -0.119 0.000 1.055 43 E CA -0.319 56.016 56.400 -0.108 0.000 0.843 43 E CB 1.358 31.052 29.700 -0.011 0.000 1.067 43 E HN 0.128 nan 8.360 nan 0.000 0.398 44 I N 4.061 124.479 120.570 -0.253 0.000 2.377 44 I HA 0.345 4.515 4.170 0.001 0.000 0.293 44 I C -0.304 175.580 176.117 -0.389 0.000 0.987 44 I CA -0.596 60.615 61.300 -0.147 0.000 1.185 44 I CB 0.236 38.227 38.000 -0.015 0.000 1.341 44 I HN 0.363 nan 8.210 nan 0.000 0.455 45 F N 5.668 125.574 119.950 -0.073 0.000 2.532 45 F HA 0.563 5.090 4.527 0.001 0.000 0.321 45 F C -0.029 175.656 175.800 -0.191 0.000 1.089 45 F CA -0.759 57.170 58.000 -0.118 0.000 0.926 45 F CB 1.620 40.552 39.000 -0.113 0.000 1.168 45 F HN 0.103 nan 8.300 nan 0.000 0.459 46 L N 3.054 124.195 121.223 -0.138 0.000 2.298 46 L HA 0.470 4.810 4.340 0.001 0.000 0.284 46 L C -0.399 176.162 176.870 -0.515 0.000 1.013 46 L CA -1.045 53.612 54.840 -0.306 0.000 0.824 46 L CB 1.481 43.362 42.059 -0.297 0.000 1.221 46 L HN 0.412 nan 8.230 nan 0.000 0.418 47 K N 3.207 123.452 120.400 -0.259 0.000 2.284 47 K HA 0.273 4.594 4.320 0.001 0.000 0.287 47 K C -0.650 175.939 176.600 -0.018 0.000 1.081 47 K CA -0.076 56.103 56.287 -0.180 0.000 0.910 47 K CB 0.205 32.656 32.500 -0.083 0.000 1.088 47 K HN 0.188 nan 8.250 nan 0.000 0.478 48 F N 4.253 124.227 119.950 0.040 0.000 2.669 48 F HA 0.179 4.706 4.527 0.001 0.000 0.353 48 F C 0.969 176.804 175.800 0.059 0.000 1.192 48 F CA -0.381 57.646 58.000 0.045 0.000 1.317 48 F CB 0.156 39.183 39.000 0.045 0.000 1.652 48 F HN 0.636 nan 8.300 nan 0.000 0.608 49 E N 0.605 120.951 120.200 0.242 0.000 2.338 49 E HA -0.152 4.199 4.350 0.001 0.000 0.197 49 E C 1.810 178.518 176.600 0.179 0.000 1.007 49 E CA 0.437 56.963 56.400 0.210 0.000 0.849 49 E CB -0.144 29.708 29.700 0.252 0.000 0.774 49 E HN 0.544 nan 8.360 nan 0.000 0.506 50 N N 0.491 119.291 118.700 0.166 0.000 2.348 50 N HA -0.184 4.557 4.740 0.001 0.000 0.185 50 N C 1.432 176.974 175.510 0.054 0.000 1.019 50 N CA 0.990 54.096 53.050 0.093 0.000 0.880 50 N CB -0.390 38.133 38.487 0.060 0.000 0.965 50 N HN 0.260 nan 8.380 nan 0.000 0.437 51 M N -0.847 118.798 119.600 0.075 0.000 2.371 51 M HA 0.169 4.650 4.480 0.001 0.000 0.246 51 M C 0.430 176.773 176.300 0.071 0.000 1.103 51 M CA -0.365 54.964 55.300 0.048 0.000 1.010 51 M CB 0.275 32.899 32.600 0.040 0.000 1.457 51 M HN -0.033 nan 8.290 nan 0.000 0.486 52 Q N 1.945 121.798 119.800 0.089 0.000 2.417 52 Q HA 0.198 4.538 4.340 0.001 0.000 0.241 52 Q C -0.271 175.758 176.000 0.048 0.000 1.008 52 Q CA 0.392 56.242 55.803 0.078 0.000 0.901 52 Q CB 0.678 29.475 28.738 0.098 0.000 1.259 52 Q HN 0.253 nan 8.270 nan 0.000 0.489 53 R N 1.156 121.675 120.500 0.032 0.000 2.583 53 R HA 0.001 4.341 4.340 0.001 0.000 0.274 53 R C 0.606 176.904 176.300 -0.003 0.000 0.998 53 R CA 1.145 57.252 56.100 0.012 0.000 1.081 53 R CB -0.344 29.944 30.300 -0.021 0.000 0.940 53 R HN 1.082 nan 8.270 nan 0.000 0.413 54 T N -1.630 112.944 114.554 0.033 0.000 7.013 54 T HA -0.219 4.131 4.350 0.001 0.000 0.288 54 T C 1.053 175.788 174.700 0.058 0.000 2.146 54 T CA 1.468 63.607 62.100 0.066 0.000 3.498 54 T CB -1.896 66.946 68.868 -0.043 0.000 1.517 54 T HN 1.466 nan 8.240 nan 0.000 1.113 55 G N -0.221 108.602 108.800 0.038 0.000 2.157 55 G HA2 0.160 4.121 3.960 0.001 0.000 0.239 55 G HA3 0.160 4.121 3.960 0.001 0.000 0.239 55 G C 0.440 175.354 174.900 0.024 0.000 0.982 55 G CA 1.092 46.212 45.100 0.034 0.000 0.650 55 G HN 2.561 nan 8.290 nan 0.000 0.527 56 S N -0.860 114.837 115.700 -0.006 0.000 2.656 56 S HA 0.825 5.296 4.470 0.001 0.000 0.273 56 S C 0.134 174.710 174.600 -0.039 0.000 1.168 56 S CA -0.351 57.830 58.200 -0.031 0.000 0.817 56 S CB 1.442 64.535 63.200 -0.179 0.000 1.146 56 S HN 1.619 nan 8.310 nan 0.000 0.475 60 R N 0.765 121.326 120.500 0.102 0.000 2.082 60 R HA 0.001 4.342 4.340 0.001 0.000 0.234 60 R C 2.020 178.419 176.300 0.165 0.000 1.136 60 R CA 2.024 58.204 56.100 0.134 0.000 0.935 60 R CB -0.965 29.430 30.300 0.157 0.000 0.842 60 R HN 0.514 nan 8.270 nan 0.000 0.430 61 G N 0.427 109.332 108.800 0.173 0.000 2.402 61 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 61 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 61 G C 1.557 176.525 174.900 0.112 0.000 1.162 61 G CA 0.741 45.929 45.100 0.147 0.000 0.777 61 G HN 0.422 nan 8.290 nan 0.000 0.539 62 A N 0.452 123.338 122.820 0.110 0.000 1.877 62 A HA 0.043 4.363 4.320 0.001 0.000 0.216 62 A C 2.194 179.806 177.584 0.048 0.000 1.186 62 A CA 1.593 53.664 52.037 0.056 0.000 0.620 62 A CB -0.622 18.379 19.000 0.000 0.000 0.822 62 A HN 0.378 nan 8.150 nan 0.000 0.443 63 F N 1.139 121.067 119.950 -0.037 0.000 2.134 63 F HA -0.204 4.324 4.527 0.000 0.000 0.299 63 F C 2.088 177.871 175.800 -0.029 0.000 1.097 63 F CA 2.034 60.010 58.000 -0.041 0.000 1.264 63 F CB -0.306 38.670 39.000 -0.041 0.000 1.001 63 F HN 0.338 nan 8.300 nan 0.000 0.479 64 N N 0.599 119.389 118.700 0.149 0.000 2.069 64 N HA -0.254 4.486 4.740 0.001 0.000 0.191 64 N C 1.837 177.316 175.510 -0.053 0.000 1.031 64 N CA 1.703 54.784 53.050 0.052 0.000 0.852 64 N CB -0.308 38.231 38.487 0.087 0.000 1.018 64 N HN 0.161 nan 8.380 nan 0.000 0.423 65 K N 0.457 120.834 120.400 -0.038 0.000 2.032 65 K HA -0.015 4.305 4.320 0.001 0.000 0.209 65 K C 1.946 178.480 176.600 -0.111 0.000 1.048 65 K CA 1.336 57.587 56.287 -0.059 0.000 0.927 65 K CB -0.605 31.869 32.500 -0.042 0.000 0.712 65 K HN 0.276 nan 8.250 nan 0.000 0.441 66 L N 0.103 121.229 121.223 -0.162 0.000 2.056 66 L HA -0.092 4.248 4.340 0.001 0.000 0.207 66 L C 2.573 179.289 176.870 -0.257 0.000 1.078 66 L CA 1.518 56.238 54.840 -0.199 0.000 0.749 66 L CB -0.692 41.238 42.059 -0.215 0.000 0.901 66 L HN 0.269 nan 8.230 nan 0.000 0.433 67 S N -0.406 115.049 115.700 -0.409 0.000 2.399 67 S HA -0.187 4.283 4.470 0.001 0.000 0.231 67 S C 2.204 176.687 174.600 -0.194 0.000 1.022 67 S CA 1.543 59.512 58.200 -0.385 0.000 0.983 67 S CB -0.248 62.610 63.200 -0.570 0.000 0.803 67 S HN 0.595 nan 8.310 nan 0.000 0.480 68 S N 0.728 116.340 115.700 -0.146 0.000 2.481 68 S HA 0.147 4.617 4.470 0.001 0.000 0.231 68 S C 0.711 175.269 174.600 -0.070 0.000 0.996 68 S CA -0.069 58.081 58.200 -0.083 0.000 0.942 68 S CB -0.742 62.424 63.200 -0.057 0.000 0.768 68 S HN 0.492 nan 8.310 nan 0.000 0.520 69 L N 3.108 124.281 121.223 -0.084 0.000 2.483 69 L HA 0.169 4.509 4.340 0.001 0.000 0.276 69 L C 1.251 178.088 176.870 -0.054 0.000 1.213 69 L CA -0.212 54.590 54.840 -0.063 0.000 0.843 69 L CB 0.049 42.067 42.059 -0.069 0.000 1.107 69 L HN 0.331 nan 8.230 nan 0.000 0.487 70 T N -1.829 112.702 114.554 -0.039 0.000 2.802 70 T HA 0.006 4.356 4.350 0.001 0.000 0.305 70 T C 0.903 175.583 174.700 -0.033 0.000 1.053 70 T CA -0.569 61.512 62.100 -0.032 0.000 1.058 70 T CB 1.194 70.049 68.868 -0.022 0.000 0.988 70 T HN 0.642 nan 8.240 nan 0.000 0.539 71 E N 1.090 121.273 120.200 -0.028 0.000 2.110 71 E HA -0.070 4.281 4.350 0.001 0.000 0.193 71 E C 2.238 178.825 176.600 -0.022 0.000 0.988 71 E CA 1.741 58.125 56.400 -0.027 0.000 0.804 71 E CB -0.951 28.736 29.700 -0.021 0.000 0.745 71 E HN 0.805 nan 8.360 nan 0.000 0.458 72 A N 0.517 123.326 122.820 -0.019 0.000 1.902 72 A HA -0.201 4.119 4.320 0.001 0.000 0.217 72 A C 2.085 179.660 177.584 -0.016 0.000 1.181 72 A CA 1.719 53.747 52.037 -0.015 0.000 0.623 72 A CB -0.556 18.437 19.000 -0.012 0.000 0.818 72 A HN 0.342 nan 8.150 nan 0.000 0.443 73 E N -0.169 120.020 120.200 -0.019 0.000 2.051 73 E HA -0.185 4.165 4.350 0.001 0.000 0.192 73 E C 2.062 178.647 176.600 -0.025 0.000 0.991 73 E CA 1.396 57.784 56.400 -0.020 0.000 0.799 73 E CB -0.145 29.541 29.700 -0.023 0.000 0.748 73 E HN 0.575 nan 8.360 nan 0.000 0.449 74 K N 0.524 120.904 120.400 -0.033 0.000 2.103 74 K HA -0.133 4.188 4.320 0.001 0.000 0.207 74 K C 2.118 178.701 176.600 -0.028 0.000 1.048 74 K CA 1.062 57.326 56.287 -0.039 0.000 0.930 74 K CB -0.090 32.382 32.500 -0.047 0.000 0.716 74 K HN 0.008 nan 8.250 nan 0.000 0.444 75 R N 0.877 121.364 120.500 -0.022 0.000 2.237 75 R HA -0.057 4.283 4.340 0.001 0.000 0.219 75 R C 1.808 178.101 176.300 -0.012 0.000 1.080 75 R CA 0.868 56.959 56.100 -0.016 0.000 0.995 75 R CB 0.003 30.296 30.300 -0.013 0.000 0.875 75 R HN 0.158 nan 8.270 nan 0.000 0.462 76 K N 0.197 120.589 120.400 -0.012 0.000 2.365 76 K HA 0.010 4.331 4.320 0.001 0.000 0.199 76 K C 0.806 177.402 176.600 -0.007 0.000 1.045 76 K CA 0.618 56.900 56.287 -0.007 0.000 0.962 76 K CB 0.128 32.625 32.500 -0.005 0.000 0.759 76 K HN 0.309 nan 8.250 nan 0.000 0.469 77 G N 0.926 109.719 108.800 -0.012 0.000 2.781 77 G HA2 -0.203 3.758 3.960 0.001 0.000 0.683 77 G HA3 -0.203 3.758 3.960 0.001 0.000 0.683 77 G C -0.450 174.444 174.900 -0.010 0.000 1.390 77 G CA -0.412 44.681 45.100 -0.012 0.000 0.850 77 G HN 0.263 nan 8.290 nan 0.000 0.557 78 V N -2.852 117.054 119.914 -0.013 0.000 3.141 78 V HA 0.962 5.083 4.120 0.001 0.000 0.312 78 V C -0.053 176.043 176.094 0.003 0.000 1.157 78 V CA -0.303 61.990 62.300 -0.012 0.000 1.041 78 V CB 1.667 33.464 31.823 -0.044 0.000 1.071 78 V HN 2.403 nan 8.190 nan 0.000 0.441 79 V N 0.770 120.700 119.914 0.026 0.000 3.012 79 V HA 1.008 5.128 4.120 0.001 0.000 0.307 79 V C -0.305 175.840 176.094 0.086 0.000 1.166 79 V CA 0.388 62.727 62.300 0.065 0.000 0.974 79 V CB 1.789 33.674 31.823 0.103 0.000 1.040 79 V HN 2.110 nan 8.190 nan 0.000 0.428 80 A N 4.069 126.943 122.820 0.090 0.000 2.594 80 A HA 0.943 5.263 4.320 0.001 0.000 0.291 80 A C -0.761 176.941 177.584 0.196 0.000 1.105 80 A CA -0.060 52.048 52.037 0.120 0.000 0.694 80 A CB 1.588 20.549 19.000 -0.065 0.000 1.291 80 A HN 2.040 nan 8.150 nan 0.000 0.410 81 C N -0.100 119.380 119.300 0.299 0.000 2.547 81 C HA 0.989 5.449 4.460 0.001 0.000 0.313 81 C C -0.233 174.955 174.990 0.329 0.000 1.191 81 C CA -0.585 58.577 59.018 0.240 0.000 1.474 81 C CB 0.532 28.360 27.740 0.147 0.000 2.081 81 C HN 1.883 nan 8.230 nan 0.000 0.476 82 S N 0.863 116.717 115.700 0.257 0.000 2.608 82 S HA 0.637 5.107 4.470 0.001 0.000 0.285 82 S C -0.194 174.516 174.600 0.183 0.000 1.108 82 S CA 0.319 58.678 58.200 0.266 0.000 0.858 82 S CB 0.928 64.290 63.200 0.271 0.000 1.077 82 S HN 2.171 nan 8.310 nan 0.000 0.450 83 A N 2.026 124.947 122.820 0.168 0.000 2.379 83 A HA 0.727 5.047 4.320 0.001 0.000 0.236 83 A C 1.074 178.713 177.584 0.092 0.000 1.272 83 A CA 0.947 53.055 52.037 0.119 0.000 0.886 83 A CB -0.760 18.307 19.000 0.113 0.000 0.962 83 A HN 1.656 nan 8.150 nan 0.000 0.504 84 G N -0.576 108.282 108.800 0.097 0.000 3.262 84 G HA2 0.082 4.042 3.960 0.001 0.000 0.148 84 G HA3 0.082 4.042 3.960 0.001 0.000 0.148 84 G C 0.433 175.374 174.900 0.069 0.000 1.197 84 G CA 0.354 45.498 45.100 0.074 0.000 1.469 84 G HN 0.075 nan 8.290 nan 0.000 0.717 85 N N 0.239 118.969 118.700 0.051 0.000 2.142 85 N HA -0.044 4.696 4.740 0.001 0.000 0.186 85 N C 1.734 177.251 175.510 0.012 0.000 1.023 85 N CA 1.630 54.683 53.050 0.004 0.000 0.852 85 N CB -0.503 37.948 38.487 -0.060 0.000 0.998 85 N HN 0.529 nan 8.380 nan 0.000 0.424 86 H N 0.710 119.754 119.070 -0.043 0.000 2.389 86 H HA 0.138 4.695 4.556 0.001 0.000 0.299 86 H C 1.799 177.118 175.328 -0.016 0.000 1.081 86 H CA 1.697 57.722 56.048 -0.038 0.000 1.345 86 H CB -0.305 29.460 29.762 0.006 0.000 1.393 86 H HN 0.193 nan 8.280 nan 0.000 0.520 87 A N 0.509 123.309 122.820 -0.034 0.000 1.883 87 A HA -0.254 4.067 4.320 0.001 0.000 0.217 87 A C 2.312 179.866 177.584 -0.050 0.000 1.186 87 A CA 1.955 53.956 52.037 -0.060 0.000 0.624 87 A CB -0.627 18.398 19.000 0.042 0.000 0.822 87 A HN 0.656 nan 8.150 nan 0.000 0.444 88 Q N -0.969 118.840 119.800 0.015 0.000 2.084 88 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 88 Q C 2.279 178.165 176.000 -0.190 0.000 0.978 88 Q CA 1.179 57.022 55.803 0.066 0.000 0.844 88 Q CB -0.474 28.368 28.738 0.173 0.000 0.898 88 Q HN 0.691 nan 8.270 nan 0.000 0.426 89 G N 0.411 109.108 108.800 -0.172 0.000 2.446 89 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 89 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 89 G C 1.524 176.296 174.900 -0.213 0.000 1.168 89 G CA 0.996 45.981 45.100 -0.192 0.000 0.771 89 G HN 0.207 nan 8.290 nan 0.000 0.551 90 V N 0.556 120.305 119.914 -0.275 0.000 2.307 90 V HA -0.162 3.959 4.120 0.001 0.000 0.245 90 V C 3.000 178.992 176.094 -0.170 0.000 1.045 90 V CA 2.176 64.326 62.300 -0.250 0.000 1.024 90 V CB -0.459 31.146 31.823 -0.363 0.000 0.651 90 V HN 0.465 nan 8.190 nan 0.000 0.449 91 S N -0.175 115.437 115.700 -0.147 0.000 2.359 91 S HA -0.215 4.256 4.470 0.001 0.000 0.224 91 S C 1.960 176.470 174.600 -0.151 0.000 1.035 91 S CA 2.164 60.327 58.200 -0.062 0.000 1.018 91 S CB -0.383 62.892 63.200 0.126 0.000 0.876 91 S HN 0.415 nan 8.310 nan 0.000 0.448 92 L N 1.576 122.514 121.223 -0.474 0.000 2.017 92 L HA 0.012 4.353 4.340 0.001 0.000 0.208 92 L C 2.373 179.156 176.870 -0.144 0.000 1.073 92 L CA 2.209 56.757 54.840 -0.487 0.000 0.745 92 L CB -1.244 40.341 42.059 -0.790 0.000 0.894 92 L HN 0.242 nan 8.230 nan 0.000 0.432 93 S N -1.134 114.516 115.700 -0.083 0.000 2.365 93 S HA -0.259 4.212 4.470 0.001 0.000 0.225 93 S C 2.087 176.688 174.600 0.002 0.000 1.039 93 S CA 1.582 59.821 58.200 0.066 0.000 1.033 93 S CB -0.944 62.279 63.200 0.039 0.000 0.887 93 S HN 0.662 nan 8.310 nan 0.000 0.447 94 C N 1.554 120.828 119.300 -0.042 0.000 2.413 94 C HA -0.064 4.396 4.460 0.001 0.000 0.276 94 C C 3.067 178.056 174.990 -0.001 0.000 1.248 94 C CA 0.542 59.540 59.018 -0.033 0.000 1.742 94 C CB -1.607 26.114 27.740 -0.031 0.000 2.017 94 C HN 0.691 nan 8.230 nan 0.000 0.481 95 A N 0.057 122.887 122.820 0.016 0.000 1.877 95 A HA -0.195 4.125 4.320 0.001 0.000 0.216 95 A C 2.126 179.742 177.584 0.053 0.000 1.186 95 A CA 1.943 54.005 52.037 0.043 0.000 0.620 95 A CB -0.587 18.456 19.000 0.072 0.000 0.822 95 A HN 0.619 nan 8.150 nan 0.000 0.443 96 M N -1.108 118.537 119.600 0.076 0.000 2.296 96 M HA 0.003 4.483 4.480 0.001 0.000 0.265 96 M C 1.337 177.708 176.300 0.119 0.000 1.064 96 M CA 1.136 56.515 55.300 0.131 0.000 1.109 96 M CB -0.168 32.580 32.600 0.246 0.000 1.396 96 M HN 0.312 nan 8.290 nan 0.000 0.430 97 L N -1.216 120.038 121.223 0.052 0.000 2.693 97 L HA 0.312 4.652 4.340 0.001 0.000 0.235 97 L C 1.110 177.968 176.870 -0.019 0.000 1.127 97 L CA -0.114 54.715 54.840 -0.017 0.000 0.914 97 L CB 0.215 42.196 42.059 -0.131 0.000 1.193 97 L HN 0.493 nan 8.230 nan 0.000 0.502 98 G N 1.448 110.248 108.800 -0.000 0.000 2.221 98 G HA2 -0.284 3.676 3.960 0.001 0.000 0.265 98 G HA3 -0.284 3.676 3.960 0.001 0.000 0.265 98 G C 0.101 174.993 174.900 -0.014 0.000 1.041 98 G CA 0.087 45.186 45.100 -0.002 0.000 0.807 98 G HN 0.305 nan 8.290 nan 0.000 0.502 99 I N 0.222 120.777 120.570 -0.024 0.000 2.428 99 I HA 0.262 4.433 4.170 0.001 0.000 0.296 99 I C 0.083 176.188 176.117 -0.021 0.000 0.985 99 I CA -0.844 60.437 61.300 -0.032 0.000 1.260 99 I CB 1.368 39.335 38.000 -0.055 0.000 1.389 99 I HN 0.015 nan 8.210 nan 0.000 0.484 100 D N 5.057 125.446 120.400 -0.018 0.000 2.325 100 D HA 0.297 4.938 4.640 0.001 0.000 0.251 100 D C -0.225 176.067 176.300 -0.014 0.000 1.196 100 D CA 0.154 54.148 54.000 -0.010 0.000 0.866 100 D CB 1.270 42.066 40.800 -0.008 0.000 1.101 100 D HN 0.716 nan 8.370 nan 0.000 0.476 101 G N 2.942 111.736 108.800 -0.010 0.000 2.495 101 G HA2 0.454 4.414 3.960 0.001 0.000 0.318 101 G HA3 0.454 4.414 3.960 0.001 0.000 0.318 101 G C -0.946 173.953 174.900 -0.002 0.000 1.257 101 G CA -0.684 44.408 45.100 -0.014 0.000 0.962 101 G HN 0.400 nan 8.290 nan 0.000 0.483 102 K N 1.471 121.871 120.400 0.001 0.000 2.413 102 K HA 0.601 4.921 4.320 0.001 0.000 0.257 102 K C -1.222 175.387 176.600 0.016 0.000 0.946 102 K CA -0.547 55.746 56.287 0.010 0.000 0.823 102 K CB 2.164 34.670 32.500 0.010 0.000 1.109 102 K HN 0.263 nan 8.250 nan 0.000 0.427 103 V N 4.654 124.581 119.914 0.021 0.000 2.409 103 V HA 0.306 4.427 4.120 0.001 0.000 0.291 103 V C -0.484 175.639 176.094 0.047 0.000 1.020 103 V CA -0.981 61.337 62.300 0.030 0.000 0.848 103 V CB 1.683 33.518 31.823 0.019 0.000 0.990 103 V HN 0.494 nan 8.190 nan 0.000 0.430 104 V N 6.612 126.564 119.914 0.064 0.000 2.406 104 V HA 0.493 4.614 4.120 0.001 0.000 0.272 104 V C 0.114 176.261 176.094 0.090 0.000 1.043 104 V CA -0.148 62.193 62.300 0.068 0.000 0.915 104 V CB 1.108 32.963 31.823 0.054 0.000 0.988 104 V HN 0.813 nan 8.190 nan 0.000 0.466 105 M N 7.260 126.913 119.600 0.088 0.000 2.535 105 M HA 0.504 4.985 4.480 0.001 0.000 0.314 105 M C -2.752 173.601 176.300 0.087 0.000 1.153 105 M CA -1.936 53.419 55.300 0.092 0.000 0.924 105 M CB 2.814 35.460 32.600 0.076 0.000 1.710 105 M HN 0.301 nan 8.290 nan 0.000 0.451 106 P HA 0.183 nan 4.420 nan 0.000 0.271 106 P C -0.593 176.731 177.300 0.040 0.000 1.218 106 P CA -0.212 62.923 63.100 0.059 0.000 0.780 106 P CB 0.197 31.940 31.700 0.070 0.000 0.901 107 K N 1.217 121.625 120.400 0.014 0.000 2.484 107 K HA 0.349 4.669 4.320 0.001 0.000 0.280 107 K C 1.313 177.920 176.600 0.012 0.000 1.013 107 K CA 0.275 56.567 56.287 0.008 0.000 1.029 107 K CB -1.480 31.012 32.500 -0.014 0.000 0.902 107 K HN 0.939 nan 8.250 nan 0.000 0.481 108 G N -0.311 108.498 108.800 0.015 0.000 2.136 108 G HA2 0.156 4.117 3.960 0.001 0.000 0.242 108 G HA3 0.156 4.117 3.960 0.001 0.000 0.242 108 G C 0.505 175.420 174.900 0.025 0.000 0.989 108 G CA 0.595 45.705 45.100 0.016 0.000 0.682 108 G HN 2.077 nan 8.290 nan 0.000 0.522 109 A N 0.394 123.234 122.820 0.033 0.000 2.445 109 A HA 0.641 4.962 4.320 0.001 0.000 0.242 109 A C -1.087 176.515 177.584 0.030 0.000 1.075 109 A CA -0.549 51.512 52.037 0.040 0.000 0.777 109 A CB 0.025 19.056 19.000 0.052 0.000 1.013 109 A HN 0.222 nan 8.150 nan 0.000 0.493 110 P HA 0.159 nan 4.420 nan 0.000 0.263 110 P C 1.066 178.375 177.300 0.016 0.000 1.175 110 P CA 0.937 64.049 63.100 0.021 0.000 0.761 110 P CB 0.367 32.080 31.700 0.022 0.000 0.794 111 K N 2.088 122.493 120.400 0.010 0.000 2.147 111 K HA -0.167 4.153 4.320 0.001 0.000 0.205 111 K C 2.030 178.628 176.600 -0.002 0.000 1.049 111 K CA 2.238 58.527 56.287 0.004 0.000 0.936 111 K CB -1.589 30.911 32.500 0.001 0.000 0.722 111 K HN 0.646 nan 8.250 nan 0.000 0.446 112 S N 0.721 116.420 115.700 -0.002 0.000 2.383 112 S HA -0.156 4.314 4.470 0.001 0.000 0.227 112 S C 2.144 176.739 174.600 -0.009 0.000 1.026 112 S CA 1.404 59.598 58.200 -0.010 0.000 0.981 112 S CB -0.061 63.136 63.200 -0.006 0.000 0.818 112 S HN 0.680 nan 8.310 nan 0.000 0.472 113 K N 0.791 121.195 120.400 0.007 0.000 2.062 113 K HA 0.080 4.401 4.320 0.001 0.000 0.205 113 K C 2.171 178.782 176.600 0.019 0.000 1.051 113 K CA 1.224 57.523 56.287 0.021 0.000 0.941 113 K CB -0.517 32.004 32.500 0.035 0.000 0.719 113 K HN 0.242 nan 8.250 nan 0.000 0.440 114 V N 1.705 121.628 119.914 0.016 0.000 2.343 114 V HA -0.275 3.845 4.120 0.001 0.000 0.247 114 V C 2.400 178.488 176.094 -0.010 0.000 1.051 114 V CA 2.085 64.393 62.300 0.014 0.000 1.036 114 V CB -0.747 31.086 31.823 0.015 0.000 0.654 114 V HN 0.359 nan 8.190 nan 0.000 0.451 115 A N 0.130 122.935 122.820 -0.025 0.000 1.883 115 A HA -0.180 4.141 4.320 0.001 0.000 0.217 115 A C 2.453 179.973 177.584 -0.107 0.000 1.186 115 A CA 2.337 54.342 52.037 -0.054 0.000 0.624 115 A CB -0.933 18.037 19.000 -0.050 0.000 0.822 115 A HN 0.594 nan 8.150 nan 0.000 0.444 116 A N -1.150 121.602 122.820 -0.114 0.000 1.908 116 A HA -0.111 4.209 4.320 0.001 0.000 0.218 116 A C 2.292 179.686 177.584 -0.317 0.000 1.181 116 A CA 2.378 54.278 52.037 -0.230 0.000 0.627 116 A CB -1.254 17.684 19.000 -0.103 0.000 0.818 116 A HN 0.455 nan 8.150 nan 0.000 0.445 117 T N -1.053 113.470 114.554 -0.051 0.000 2.857 117 T HA -0.137 4.214 4.350 0.001 0.000 0.266 117 T C 1.867 176.595 174.700 0.047 0.000 1.048 117 T CA 1.423 63.583 62.100 0.101 0.000 1.139 117 T CB -0.574 68.354 68.868 0.099 0.000 0.874 117 T HN 0.586 nan 8.240 nan 0.000 0.455 118 C N 1.663 120.946 119.300 -0.029 0.000 2.440 118 C HA -0.037 4.424 4.460 0.001 0.000 0.278 118 C C 2.561 177.513 174.990 -0.062 0.000 1.295 118 C CA 0.148 59.151 59.018 -0.025 0.000 1.738 118 C CB -0.891 26.832 27.740 -0.028 0.000 1.987 118 C HN 0.530 nan 8.230 nan 0.000 0.492 119 D N -0.181 120.115 120.400 -0.174 0.000 2.178 119 D HA -0.098 4.543 4.640 0.001 0.000 0.201 119 D C 1.677 177.883 176.300 -0.158 0.000 0.980 119 D CA 1.323 55.199 54.000 -0.206 0.000 0.842 119 D CB -0.281 40.334 40.800 -0.307 0.000 0.948 119 D HN 0.617 nan 8.370 nan 0.000 0.472 120 Y N 0.641 120.941 120.300 -0.001 0.000 2.090 120 Y HA -0.171 4.380 4.550 0.000 0.000 0.274 120 Y C 2.531 178.432 175.900 0.002 0.000 1.110 120 Y CA 1.435 59.535 58.100 0.001 0.000 1.092 120 Y CB -0.018 38.441 38.460 -0.002 0.000 0.992 120 Y HN 0.050 nan 8.280 nan 0.000 0.479 121 S N -2.201 113.610 115.700 0.185 0.000 4.026 121 S HA 0.298 4.769 4.470 0.001 0.000 0.198 121 S C 0.592 175.231 174.600 0.065 0.000 1.069 121 S CA -0.110 58.148 58.200 0.096 0.000 1.200 121 S CB -0.960 62.289 63.200 0.081 0.000 1.385 121 S HN 0.315 nan 8.310 nan 0.000 0.449 122 A N 2.512 125.373 122.820 0.070 0.000 2.507 122 A HA 0.436 4.756 4.320 0.001 0.000 0.235 122 A C 0.276 177.880 177.584 0.033 0.000 1.070 122 A CA 0.224 52.285 52.037 0.039 0.000 0.768 122 A CB -0.213 18.804 19.000 0.029 0.000 1.011 122 A HN 0.639 nan 8.150 nan 0.000 0.502 123 E N 1.153 121.366 120.200 0.021 0.000 2.324 123 E HA 0.355 4.705 4.350 0.001 0.000 0.271 123 E C -1.046 175.567 176.600 0.022 0.000 1.028 123 E CA -0.337 56.074 56.400 0.018 0.000 0.890 123 E CB 0.513 30.220 29.700 0.012 0.000 1.004 123 E HN 0.348 nan 8.360 nan 0.000 0.431 124 V N 5.618 125.546 119.914 0.024 0.000 2.407 124 V HA 0.184 4.304 4.120 0.001 0.000 0.278 124 V C -0.243 175.868 176.094 0.029 0.000 1.037 124 V CA -0.699 61.619 62.300 0.029 0.000 0.900 124 V CB 1.532 33.373 31.823 0.030 0.000 0.983 124 V HN 0.501 nan 8.190 nan 0.000 0.459 125 V N 6.925 126.860 119.914 0.034 0.000 2.328 125 V HA 0.398 4.518 4.120 0.001 0.000 0.278 125 V C -0.016 176.117 176.094 0.065 0.000 1.021 125 V CA -0.483 61.840 62.300 0.038 0.000 0.838 125 V CB 1.349 33.185 31.823 0.021 0.000 0.999 125 V HN 0.618 nan 8.190 nan 0.000 0.447 126 L N 5.319 126.583 121.223 0.069 0.000 2.290 126 L HA 0.588 4.928 4.340 0.001 0.000 0.284 126 L C -0.312 176.641 176.870 0.137 0.000 1.078 126 L CA -0.081 54.807 54.840 0.081 0.000 0.815 126 L CB 0.502 42.592 42.059 0.051 0.000 1.162 126 L HN 0.764 nan 8.230 nan 0.000 0.435 127 H N 2.521 121.596 119.070 0.009 0.000 3.129 127 H HA 0.541 5.098 4.556 0.001 0.000 0.342 127 H C -0.239 175.090 175.328 0.001 0.000 1.092 127 H CA 0.381 56.430 56.048 0.001 0.000 1.310 127 H CB 1.591 31.349 29.762 -0.006 0.000 1.932 127 H HN 0.791 nan 8.280 nan 0.000 0.507 128 G N 1.918 110.399 108.800 -0.532 0.000 2.781 128 G HA2 0.107 4.068 3.960 0.001 0.000 0.683 128 G HA3 0.107 4.068 3.960 0.001 0.000 0.683 128 G C 0.043 174.861 174.900 -0.138 0.000 1.390 128 G CA 0.237 45.114 45.100 -0.372 0.000 0.850 128 G HN 1.136 nan 8.290 nan 0.000 0.557 129 D N -0.390 119.956 120.400 -0.089 0.000 2.501 129 D HA 0.547 5.188 4.640 0.001 0.000 0.224 129 D C 0.562 176.865 176.300 0.006 0.000 1.202 129 D CA 1.079 55.060 54.000 -0.032 0.000 0.829 129 D CB -0.395 40.386 40.800 -0.032 0.000 1.023 129 D HN 1.365 nan 8.370 nan 0.000 0.499 130 N N -3.248 115.465 118.700 0.022 0.000 3.116 130 N HA 0.333 5.073 4.740 0.001 0.000 0.244 130 N C 0.068 175.651 175.510 0.122 0.000 1.485 130 N CA -0.791 52.306 53.050 0.079 0.000 0.884 130 N CB 0.646 39.175 38.487 0.070 0.000 1.415 130 N HN -0.106 nan 8.380 nan 0.000 0.524 131 F N 1.013 120.984 119.950 0.035 0.000 2.075 131 F HA 0.057 4.584 4.527 0.001 0.000 0.297 131 F C 1.553 177.383 175.800 0.050 0.000 1.113 131 F CA 1.662 59.693 58.000 0.052 0.000 1.218 131 F CB -0.470 38.564 39.000 0.057 0.000 0.984 131 F HN 0.521 nan 8.300 nan 0.000 0.472 132 N N 1.043 119.747 118.700 0.006 0.000 2.137 132 N HA -0.208 4.533 4.740 0.001 0.000 0.190 132 N C 1.421 176.849 175.510 -0.136 0.000 1.017 132 N CA 1.720 54.706 53.050 -0.107 0.000 0.859 132 N CB -0.723 37.782 38.487 0.030 0.000 1.002 132 N HN 0.384 nan 8.380 nan 0.000 0.428 133 D N -0.681 119.684 120.400 -0.060 0.000 2.117 133 D HA -0.104 4.536 4.640 0.001 0.000 0.197 133 D C 2.029 178.354 176.300 0.042 0.000 0.987 133 D CA 1.683 55.680 54.000 -0.004 0.000 0.829 133 D CB -0.657 40.121 40.800 -0.036 0.000 0.961 133 D HN 0.475 nan 8.370 nan 0.000 0.460 134 T N -0.858 113.669 114.554 -0.044 0.000 2.857 134 T HA -0.067 4.284 4.350 0.001 0.000 0.266 134 T C 2.116 176.716 174.700 -0.167 0.000 1.048 134 T CA 0.290 62.367 62.100 -0.037 0.000 1.139 134 T CB -0.215 68.638 68.868 -0.025 0.000 0.874 134 T HN 0.001 nan 8.240 nan 0.000 0.455 135 I N 2.408 122.749 120.570 -0.381 0.000 2.226 135 I HA -0.099 4.071 4.170 0.001 0.000 0.245 135 I C 3.128 179.107 176.117 -0.230 0.000 1.100 135 I CA 1.397 62.465 61.300 -0.386 0.000 1.374 135 I CB -1.571 36.106 38.000 -0.539 0.000 1.057 135 I HN 0.396 nan 8.210 nan 0.000 0.413 136 A N 0.616 123.341 122.820 -0.158 0.000 1.902 136 A HA -0.266 4.054 4.320 0.001 0.000 0.217 136 A C 2.330 179.848 177.584 -0.110 0.000 1.181 136 A CA 2.072 54.048 52.037 -0.101 0.000 0.623 136 A CB -0.478 18.500 19.000 -0.036 0.000 0.818 136 A HN 0.272 nan 8.150 nan 0.000 0.443 137 K N -0.223 120.106 120.400 -0.118 0.000 2.097 137 K HA -0.022 4.298 4.320 0.001 0.000 0.205 137 K C 1.687 178.205 176.600 -0.137 0.000 1.050 137 K CA 1.561 57.725 56.287 -0.205 0.000 0.938 137 K CB -0.646 31.664 32.500 -0.316 0.000 0.718 137 K HN 0.177 nan 8.250 nan 0.000 0.442 138 V N 1.086 120.936 119.914 -0.108 0.000 2.287 138 V HA -0.292 3.828 4.120 0.001 0.000 0.248 138 V C 2.353 178.380 176.094 -0.110 0.000 1.053 138 V CA 2.196 64.450 62.300 -0.076 0.000 1.027 138 V CB -0.836 30.947 31.823 -0.066 0.000 0.646 138 V HN 0.627 nan 8.190 nan 0.000 0.447 139 S N -0.337 115.270 115.700 -0.155 0.000 2.383 139 S HA -0.308 4.162 4.470 0.001 0.000 0.229 139 S C 1.965 176.507 174.600 -0.098 0.000 1.030 139 S CA 1.957 60.071 58.200 -0.143 0.000 1.002 139 S CB -0.522 62.591 63.200 -0.145 0.000 0.829 139 S HN 0.747 nan 8.310 nan 0.000 0.467 140 E N 1.055 121.198 120.200 -0.096 0.000 2.051 140 E HA -0.116 4.235 4.350 0.001 0.000 0.192 140 E C 2.070 178.631 176.600 -0.065 0.000 0.991 140 E CA 1.434 57.785 56.400 -0.081 0.000 0.799 140 E CB -0.273 29.366 29.700 -0.101 0.000 0.748 140 E HN 0.694 nan 8.360 nan 0.000 0.449 141 I N 0.588 121.119 120.570 -0.065 0.000 2.226 141 I HA -0.256 3.915 4.170 0.001 0.000 0.245 141 I C 2.453 178.556 176.117 -0.023 0.000 1.100 141 I CA 0.625 61.900 61.300 -0.040 0.000 1.374 141 I CB -0.121 37.861 38.000 -0.029 0.000 1.057 141 I HN 0.059 nan 8.210 nan 0.000 0.413 142 V N 0.579 120.479 119.914 -0.024 0.000 2.295 142 V HA -0.242 3.878 4.120 0.001 0.000 0.246 142 V C 2.509 178.592 176.094 -0.018 0.000 1.049 142 V CA 1.776 64.070 62.300 -0.010 0.000 1.024 142 V CB -0.554 31.257 31.823 -0.020 0.000 0.648 142 V HN 0.397 nan 8.190 nan 0.000 0.447 143 E N 0.451 120.632 120.200 -0.032 0.000 2.072 143 E HA -0.157 4.193 4.350 0.001 0.000 0.191 143 E C 2.422 179.008 176.600 -0.023 0.000 0.985 143 E CA 1.969 58.352 56.400 -0.029 0.000 0.801 143 E CB -0.637 29.042 29.700 -0.036 0.000 0.750 143 E HN 0.820 nan 8.360 nan 0.000 0.452 144 T N -1.484 113.054 114.554 -0.026 0.000 2.937 144 T HA 0.020 4.370 4.350 0.001 0.000 0.260 144 T C 1.621 176.311 174.700 -0.017 0.000 1.051 144 T CA 0.832 62.919 62.100 -0.023 0.000 1.141 144 T CB -0.022 68.829 68.868 -0.028 0.000 0.879 144 T HN 0.106 nan 8.240 nan 0.000 0.459 145 E N 0.535 120.726 120.200 -0.015 0.000 2.447 145 E HA 0.366 4.717 4.350 0.001 0.000 0.204 145 E C 1.423 178.020 176.600 -0.005 0.000 0.977 145 E CA 0.123 56.517 56.400 -0.009 0.000 0.950 145 E CB 0.390 30.085 29.700 -0.009 0.000 0.975 145 E HN 0.592 nan 8.360 nan 0.000 0.496 146 G N 2.614 111.412 108.800 -0.003 0.000 2.153 146 G HA2 -0.338 3.622 3.960 0.001 0.000 0.252 146 G HA3 -0.338 3.622 3.960 0.001 0.000 0.252 146 G C 0.134 175.040 174.900 0.009 0.000 0.994 146 G CA 0.202 45.303 45.100 0.001 0.000 0.698 146 G HN 0.116 nan 8.290 nan 0.000 0.521 147 R N -0.602 119.906 120.500 0.014 0.000 2.694 147 R HA 0.464 4.804 4.340 0.001 0.000 0.268 147 R C 0.782 177.109 176.300 0.045 0.000 1.061 147 R CA -0.210 55.904 56.100 0.023 0.000 1.133 147 R CB 0.600 30.916 30.300 0.026 0.000 1.020 147 R HN 0.320 nan 8.270 nan 0.000 0.475 148 I N 3.147 123.741 120.570 0.041 0.000 2.352 148 I HA 0.042 4.213 4.170 0.001 0.000 0.290 148 I C 0.141 176.316 176.117 0.097 0.000 1.036 148 I CA -0.308 61.028 61.300 0.059 0.000 1.336 148 I CB 0.374 38.385 38.000 0.019 0.000 1.407 148 I HN 0.387 nan 8.210 nan 0.000 0.497 149 F N 8.287 128.232 119.950 -0.008 0.000 2.495 149 F HA 0.281 4.809 4.527 0.001 0.000 0.365 149 F C -0.021 175.788 175.800 0.015 0.000 1.090 149 F CA -0.452 57.549 58.000 0.001 0.000 1.235 149 F CB 0.407 39.404 39.000 -0.005 0.000 1.119 149 F HN 0.170 nan 8.300 nan 0.000 0.562 150 I N 8.408 128.527 120.570 -0.752 0.000 2.337 150 I HA 0.257 4.428 4.170 0.001 0.000 0.285 150 I C -2.379 173.201 176.117 -0.895 0.000 1.041 150 I CA -2.720 58.229 61.300 -0.586 0.000 1.199 150 I CB 0.368 38.215 38.000 -0.255 0.000 1.370 150 I HN 0.379 nan 8.210 nan 0.000 0.470 151 P HA 0.150 nan 4.420 nan 0.000 0.268 151 P C -1.771 175.258 177.300 -0.452 0.000 1.205 151 P CA -0.978 61.800 63.100 -0.535 0.000 0.771 151 P CB 0.183 31.762 31.700 -0.203 0.000 0.858 152 P HA -0.081 nan 4.420 nan 0.000 0.229 152 P C 0.134 177.319 177.300 -0.192 0.000 1.160 152 P CA 1.503 64.125 63.100 -0.797 0.000 0.777 152 P CB -0.070 31.218 31.700 -0.687 0.000 0.814 153 Y N -3.677 116.573 120.300 -0.082 0.000 2.510 153 Y HA 0.401 4.952 4.550 0.001 0.000 0.285 153 Y C 0.434 176.350 175.900 0.026 0.000 1.089 153 Y CA -0.554 57.548 58.100 0.003 0.000 1.007 153 Y CB -0.864 37.610 38.460 0.023 0.000 1.372 153 Y HN -0.298 nan 8.280 nan 0.000 0.563 154 D N 2.709 123.031 120.400 -0.129 0.000 2.713 154 D HA 0.186 4.826 4.640 0.001 0.000 0.229 154 D C -1.061 175.248 176.300 0.015 0.000 1.136 154 D CA 0.506 54.531 54.000 0.042 0.000 1.010 154 D CB -0.240 40.575 40.800 0.025 0.000 1.084 154 D HN 0.466 nan 8.370 nan 0.000 0.495 155 D N 1.290 121.710 120.400 0.033 0.000 2.937 155 D HA 0.098 4.739 4.640 0.001 0.000 0.215 155 D C -2.209 174.109 176.300 0.031 0.000 1.274 155 D CA -1.542 52.471 54.000 0.021 0.000 0.869 155 D CB 2.355 43.148 40.800 -0.012 0.000 1.675 155 D HN -0.083 nan 8.370 nan 0.000 0.538 156 P HA -0.121 nan 4.420 nan 0.000 0.216 156 P C 1.228 178.540 177.300 0.020 0.000 1.150 156 P CA 1.040 64.154 63.100 0.022 0.000 0.837 156 P CB 0.419 32.127 31.700 0.014 0.000 0.786 157 K N -0.526 119.882 120.400 0.014 0.000 2.097 157 K HA -0.021 4.300 4.320 0.001 0.000 0.205 157 K C 2.064 178.684 176.600 0.032 0.000 1.050 157 K CA 0.909 57.205 56.287 0.014 0.000 0.938 157 K CB -1.241 31.258 32.500 -0.002 0.000 0.718 157 K HN 0.102 nan 8.250 nan 0.000 0.442 158 V N 1.926 121.862 119.914 0.037 0.000 2.295 158 V HA -0.224 3.897 4.120 0.001 0.000 0.246 158 V C 2.396 178.543 176.094 0.088 0.000 1.049 158 V CA 1.491 63.831 62.300 0.068 0.000 1.024 158 V CB -0.442 31.416 31.823 0.058 0.000 0.648 158 V HN 0.158 nan 8.190 nan 0.000 0.447 159 I N 0.634 121.247 120.570 0.072 0.000 2.163 159 I HA -0.283 3.887 4.170 0.001 0.000 0.243 159 I C 2.686 178.828 176.117 0.041 0.000 1.085 159 I CA 1.707 63.044 61.300 0.061 0.000 1.347 159 I CB -0.644 37.386 38.000 0.049 0.000 1.044 159 I HN 0.286 nan 8.210 nan 0.000 0.408 160 A N 0.857 123.697 122.820 0.033 0.000 1.908 160 A HA -0.144 4.176 4.320 0.001 0.000 0.218 160 A C 2.449 180.054 177.584 0.035 0.000 1.181 160 A CA 1.976 54.027 52.037 0.023 0.000 0.627 160 A CB -1.512 17.498 19.000 0.016 0.000 0.818 160 A HN 0.479 nan 8.150 nan 0.000 0.445 161 G N -1.167 107.668 108.800 0.058 0.000 2.446 161 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 161 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 161 G C 1.536 176.487 174.900 0.086 0.000 1.168 161 G CA 1.270 46.419 45.100 0.082 0.000 0.771 161 G HN 0.470 nan 8.290 nan 0.000 0.551 162 Q N 0.434 120.294 119.800 0.099 0.000 2.112 162 Q HA -0.030 4.310 4.340 0.001 0.000 0.206 162 Q C 2.694 178.691 176.000 -0.005 0.000 0.987 162 Q CA 1.526 57.370 55.803 0.068 0.000 0.858 162 Q CB -1.056 27.708 28.738 0.043 0.000 0.905 162 Q HN 0.417 nan 8.270 nan 0.000 0.420 163 G N -0.494 108.303 108.800 -0.004 0.000 2.470 163 G HA2 -0.264 3.696 3.960 0.001 0.000 0.220 163 G HA3 -0.264 3.696 3.960 0.001 0.000 0.220 163 G C 1.375 176.264 174.900 -0.018 0.000 1.121 163 G CA 1.454 46.541 45.100 -0.022 0.000 0.766 163 G HN 0.552 nan 8.290 nan 0.000 0.553 164 T N -0.178 114.375 114.554 -0.001 0.000 2.849 164 T HA -0.080 4.271 4.350 0.001 0.000 0.270 164 T C 2.290 176.983 174.700 -0.011 0.000 1.066 164 T CA 1.030 63.128 62.100 -0.004 0.000 1.130 164 T CB -0.281 68.590 68.868 0.006 0.000 0.864 164 T HN 0.309 nan 8.240 nan 0.000 0.481 165 I N 1.838 122.398 120.570 -0.016 0.000 2.208 165 I HA -0.067 4.104 4.170 0.001 0.000 0.245 165 I C 3.064 179.155 176.117 -0.043 0.000 1.097 165 I CA 1.409 62.692 61.300 -0.028 0.000 1.363 165 I CB -0.975 36.994 38.000 -0.052 0.000 1.051 165 I HN 0.437 nan 8.210 nan 0.000 0.413 166 G N 1.157 109.928 108.800 -0.049 0.000 2.440 166 G HA2 -0.212 3.749 3.960 0.001 0.000 0.218 166 G HA3 -0.212 3.749 3.960 0.001 0.000 0.218 166 G C 1.699 176.575 174.900 -0.040 0.000 1.154 166 G CA 0.622 45.692 45.100 -0.051 0.000 0.767 166 G HN 0.283 nan 8.290 nan 0.000 0.552 167 L N 0.007 121.211 121.223 -0.031 0.000 2.046 167 L HA -0.067 4.274 4.340 0.001 0.000 0.208 167 L C 2.896 179.751 176.870 -0.024 0.000 1.077 167 L CA 1.363 56.188 54.840 -0.025 0.000 0.747 167 L CB -0.494 41.553 42.059 -0.020 0.000 0.896 167 L HN 0.298 nan 8.230 nan 0.000 0.432 168 E N 0.381 120.566 120.200 -0.024 0.000 2.077 168 E HA -0.211 4.139 4.350 0.001 0.000 0.193 168 E C 2.289 178.867 176.600 -0.037 0.000 0.989 168 E CA 1.161 57.548 56.400 -0.022 0.000 0.800 168 E CB -0.116 29.577 29.700 -0.013 0.000 0.746 168 E HN 0.461 nan 8.360 nan 0.000 0.452 169 I N 0.696 121.236 120.570 -0.051 0.000 2.163 169 I HA -0.299 3.871 4.170 0.001 0.000 0.243 169 I C 2.316 178.390 176.117 -0.072 0.000 1.085 169 I CA 0.881 62.135 61.300 -0.077 0.000 1.347 169 I CB -0.177 37.772 38.000 -0.084 0.000 1.044 169 I HN 0.194 nan 8.210 nan 0.000 0.408 170 M N -0.198 119.375 119.600 -0.045 0.000 2.229 170 M HA -0.173 4.308 4.480 0.001 0.000 0.264 170 M C 2.166 178.472 176.300 0.010 0.000 1.063 170 M CA 1.436 56.727 55.300 -0.016 0.000 1.114 170 M CB -1.250 31.346 32.600 -0.006 0.000 1.387 170 M HN 0.290 nan 8.290 nan 0.000 0.420 171 E N 0.452 120.647 120.200 -0.008 0.000 2.072 171 E HA -0.209 4.141 4.350 0.001 0.000 0.191 171 E C 1.085 177.682 176.600 -0.004 0.000 0.985 171 E CA 1.366 57.763 56.400 -0.005 0.000 0.801 171 E CB 0.222 29.915 29.700 -0.011 0.000 0.750 171 E HN 0.371 nan 8.360 nan 0.000 0.452 172 D N -0.376 120.008 120.400 -0.027 0.000 2.249 172 D HA 0.016 4.657 4.640 0.001 0.000 0.205 172 D C 0.112 176.368 176.300 -0.074 0.000 0.962 172 D CA 0.479 54.453 54.000 -0.044 0.000 0.860 172 D CB 0.577 41.337 40.800 -0.067 0.000 0.955 172 D HN 0.102 nan 8.370 nan 0.000 0.505 173 L N 1.005 122.174 121.223 -0.089 0.000 2.435 173 L HA 0.119 4.459 4.340 0.001 0.000 0.259 173 L C 0.336 177.135 176.870 -0.118 0.000 1.563 173 L CA -0.663 54.074 54.840 -0.171 0.000 0.789 173 L CB 0.344 42.164 42.059 -0.399 0.000 0.989 173 L HN -0.049 nan 8.230 nan 0.000 0.522 174 Y N -0.390 119.842 120.300 -0.113 0.000 2.384 174 Y HA -0.067 4.484 4.550 0.001 0.000 0.289 174 Y C 1.272 177.125 175.900 -0.077 0.000 1.152 174 Y CA 1.475 59.525 58.100 -0.082 0.000 1.258 174 Y CB -0.274 38.150 38.460 -0.059 0.000 0.979 174 Y HN 0.560 nan 8.280 nan 0.000 0.549 175 D N 0.783 120.637 120.400 -0.910 0.000 2.395 175 D HA 0.037 4.677 4.640 0.001 0.000 0.226 175 D C 0.400 176.480 176.300 -0.366 0.000 1.146 175 D CA -0.168 53.373 54.000 -0.765 0.000 0.830 175 D CB -0.537 39.742 40.800 -0.869 0.000 0.958 175 D HN 0.274 nan 8.370 nan 0.000 0.501 176 V N 0.775 120.515 119.914 -0.291 0.000 2.901 176 V HA -0.058 4.062 4.120 0.001 0.000 0.307 176 V C 0.633 176.644 176.094 -0.138 0.000 1.084 176 V CA 0.688 62.866 62.300 -0.203 0.000 1.184 176 V CB 1.052 32.759 31.823 -0.193 0.000 0.941 176 V HN 0.094 nan 8.190 nan 0.000 0.493 177 D N 3.202 123.550 120.400 -0.088 0.000 2.394 177 D HA 0.143 4.784 4.640 0.001 0.000 0.226 177 D C -0.035 176.232 176.300 -0.056 0.000 0.990 177 D CA 0.605 54.569 54.000 -0.060 0.000 0.902 177 D CB 0.312 41.095 40.800 -0.027 0.000 1.038 177 D HN 0.648 nan 8.370 nan 0.000 0.499 178 N N 0.327 118.997 118.700 -0.051 0.000 2.242 178 N HA 0.342 5.083 4.740 0.001 0.000 0.292 178 N C -1.142 174.331 175.510 -0.062 0.000 1.125 178 N CA -0.375 52.637 53.050 -0.063 0.000 0.783 178 N CB 3.405 41.863 38.487 -0.049 0.000 1.558 178 N HN -0.252 nan 8.380 nan 0.000 0.472 179 V N 2.171 122.038 119.914 -0.077 0.000 2.483 179 V HA 0.467 4.587 4.120 0.001 0.000 0.297 179 V C -0.438 175.607 176.094 -0.083 0.000 1.027 179 V CA -0.759 61.495 62.300 -0.076 0.000 0.855 179 V CB 1.832 33.605 31.823 -0.083 0.000 0.995 179 V HN 0.502 nan 8.190 nan 0.000 0.424 180 I N 5.485 126.011 120.570 -0.075 0.000 2.354 180 I HA 0.605 4.775 4.170 0.001 0.000 0.292 180 I C -0.285 175.783 176.117 -0.083 0.000 0.989 180 I CA -0.656 60.599 61.300 -0.075 0.000 1.188 180 I CB 1.567 39.532 38.000 -0.058 0.000 1.342 180 I HN 0.276 nan 8.210 nan 0.000 0.457 181 V N 7.823 127.682 119.914 -0.091 0.000 2.623 181 V HA 0.421 4.542 4.120 0.001 0.000 0.304 181 V C -2.312 173.726 176.094 -0.094 0.000 1.054 181 V CA -1.544 60.693 62.300 -0.105 0.000 0.882 181 V CB 2.439 34.185 31.823 -0.129 0.000 1.002 181 V HN 0.569 nan 8.190 nan 0.000 0.424 182 P HA 0.434 nan 4.420 nan 0.000 0.274 182 P C -0.939 176.319 177.300 -0.070 0.000 1.231 182 P CA -0.090 62.979 63.100 -0.052 0.000 0.790 182 P CB 1.319 33.015 31.700 -0.007 0.000 0.951 183 I N 0.735 121.268 120.570 -0.062 0.000 2.498 183 I HA 0.421 4.591 4.170 0.001 0.000 0.290 183 I C 1.057 177.130 176.117 -0.073 0.000 1.032 183 I CA -0.392 60.858 61.300 -0.082 0.000 1.073 183 I CB 2.259 40.196 38.000 -0.105 0.000 1.251 183 I HN 0.434 nan 8.210 nan 0.000 0.426 184 G N 3.201 111.940 108.800 -0.102 0.000 2.508 184 G HA2 0.177 4.137 3.960 0.001 0.000 0.217 184 G HA3 0.177 4.137 3.960 0.001 0.000 0.217 184 G C 1.172 175.877 174.900 -0.325 0.000 2.004 184 G CA 0.633 45.643 45.100 -0.149 0.000 0.750 184 G HN 0.673 nan 8.290 nan 0.000 0.730 185 G N -0.591 107.826 108.800 -0.638 0.000 2.551 185 G HA2 0.362 4.323 3.960 0.001 0.000 0.216 185 G HA3 0.362 4.323 3.960 0.001 0.000 0.216 185 G C 1.209 175.717 174.900 -0.654 0.000 1.137 185 G CA 1.064 45.364 45.100 -1.334 0.000 0.798 185 G HN 1.850 nan 8.290 nan 0.000 0.536 186 G N -1.283 107.321 108.800 -0.326 0.000 2.163 186 G HA2 -0.081 3.879 3.960 0.001 0.000 0.213 186 G HA3 -0.081 3.879 3.960 0.001 0.000 0.213 186 G C 1.219 176.103 174.900 -0.028 0.000 0.991 186 G CA 0.641 45.668 45.100 -0.122 0.000 0.653 186 G HN 0.918 nan 8.290 nan 0.000 0.518 187 G N 0.573 109.398 108.800 0.042 0.000 2.414 187 G HA2 0.124 4.085 3.960 0.001 0.000 0.215 187 G HA3 0.124 4.085 3.960 0.001 0.000 0.215 187 G C 1.768 176.676 174.900 0.014 0.000 1.188 187 G CA 1.637 46.806 45.100 0.114 0.000 0.783 187 G HN 1.026 nan 8.290 nan 0.000 0.537 188 L N 0.731 121.911 121.223 -0.072 0.000 1.970 188 L HA 0.012 4.353 4.340 0.001 0.000 0.212 188 L C 2.584 179.328 176.870 -0.211 0.000 1.071 188 L CA 1.762 56.415 54.840 -0.311 0.000 0.751 188 L CB -0.520 41.133 42.059 -0.677 0.000 0.889 188 L HN 0.267 nan 8.230 nan 0.000 0.432 189 I N -0.989 119.485 120.570 -0.160 0.000 2.394 189 I HA -0.237 3.933 4.170 0.001 0.000 0.251 189 I C 2.374 178.441 176.117 -0.082 0.000 1.136 189 I CA 1.190 62.416 61.300 -0.124 0.000 1.425 189 I CB -0.183 37.749 38.000 -0.114 0.000 1.079 189 I HN 0.411 nan 8.210 nan 0.000 0.425 190 A N 0.544 123.332 122.820 -0.054 0.000 1.877 190 A HA -0.147 4.173 4.320 0.001 0.000 0.216 190 A C 2.348 179.912 177.584 -0.032 0.000 1.186 190 A CA 1.799 53.819 52.037 -0.028 0.000 0.620 190 A CB -1.569 17.433 19.000 0.003 0.000 0.822 190 A HN 0.495 nan 8.150 nan 0.000 0.443 191 G N -0.030 108.749 108.800 -0.035 0.000 2.433 191 G HA2 -0.203 3.758 3.960 0.001 0.000 0.216 191 G HA3 -0.203 3.758 3.960 0.001 0.000 0.216 191 G C 1.552 176.422 174.900 -0.050 0.000 1.186 191 G CA 1.147 46.227 45.100 -0.033 0.000 0.779 191 G HN 0.465 nan 8.290 nan 0.000 0.543 192 I N 1.438 121.963 120.570 -0.076 0.000 2.163 192 I HA -0.205 3.965 4.170 0.001 0.000 0.243 192 I C 3.323 179.402 176.117 -0.063 0.000 1.085 192 I CA 1.025 62.277 61.300 -0.080 0.000 1.347 192 I CB -0.239 37.695 38.000 -0.109 0.000 1.044 192 I HN 0.256 nan 8.210 nan 0.000 0.408 193 A N 1.022 123.806 122.820 -0.060 0.000 1.883 193 A HA -0.204 4.117 4.320 0.001 0.000 0.217 193 A C 2.290 179.851 177.584 -0.037 0.000 1.186 193 A CA 1.651 53.660 52.037 -0.047 0.000 0.624 193 A CB -0.882 18.094 19.000 -0.041 0.000 0.822 193 A HN 0.387 nan 8.150 nan 0.000 0.444 194 I N -0.339 120.209 120.570 -0.036 0.000 2.179 194 I HA -0.301 3.869 4.170 0.001 0.000 0.242 194 I C 2.990 179.087 176.117 -0.033 0.000 1.088 194 I CA 1.146 62.425 61.300 -0.034 0.000 1.357 194 I CB -0.343 37.636 38.000 -0.035 0.000 1.051 194 I HN 0.372 nan 8.210 nan 0.000 0.409 195 A N 1.055 123.854 122.820 -0.035 0.000 1.858 195 A HA -0.163 4.158 4.320 0.001 0.000 0.216 195 A C 2.272 179.837 177.584 -0.032 0.000 1.190 195 A CA 1.382 53.400 52.037 -0.033 0.000 0.617 195 A CB -0.622 18.358 19.000 -0.034 0.000 0.827 195 A HN 0.285 nan 8.150 nan 0.000 0.443 196 I N -0.037 120.511 120.570 -0.037 0.000 2.142 196 I HA -0.190 3.981 4.170 0.001 0.000 0.240 196 I C 2.131 178.231 176.117 -0.029 0.000 1.078 196 I CA 1.505 62.782 61.300 -0.038 0.000 1.343 196 I CB -1.051 36.920 38.000 -0.049 0.000 1.046 196 I HN 0.271 nan 8.210 nan 0.000 0.405 197 K N 0.466 120.852 120.400 -0.025 0.000 2.217 197 K HA 0.022 4.343 4.320 0.001 0.000 0.202 197 K C 2.179 178.774 176.600 -0.008 0.000 1.051 197 K CA 0.678 56.957 56.287 -0.014 0.000 0.952 197 K CB -0.243 32.254 32.500 -0.005 0.000 0.736 197 K HN 0.208 nan 8.250 nan 0.000 0.453 198 S N 1.119 116.810 115.700 -0.015 0.000 2.423 198 S HA 0.022 4.493 4.470 0.001 0.000 0.231 198 S C 1.995 176.587 174.600 -0.013 0.000 1.014 198 S CA 0.772 58.962 58.200 -0.016 0.000 0.965 198 S CB -0.036 63.147 63.200 -0.028 0.000 0.785 198 S HN 0.208 nan 8.310 nan 0.000 0.495 199 I N 0.412 120.974 120.570 -0.012 0.000 2.810 199 I HA 0.128 4.298 4.170 0.001 0.000 0.262 199 I C 0.557 176.675 176.117 0.001 0.000 1.131 199 I CA 0.383 61.679 61.300 -0.006 0.000 1.453 199 I CB 0.243 38.239 38.000 -0.006 0.000 1.161 199 I HN 0.120 nan 8.210 nan 0.000 0.444 200 N N 0.861 119.559 118.700 -0.004 0.000 2.653 200 N HA 0.181 4.922 4.740 0.001 0.000 0.261 200 N C -2.286 173.217 175.510 -0.012 0.000 1.216 200 N CA -1.649 51.399 53.050 -0.004 0.000 0.784 200 N CB 1.486 39.970 38.487 -0.004 0.000 1.327 200 N HN -0.150 nan 8.380 nan 0.000 0.539 201 P HA -0.030 nan 4.420 nan 0.000 0.234 201 P C 1.010 178.303 177.300 -0.012 0.000 1.167 201 P CA 0.825 63.921 63.100 -0.006 0.000 0.763 201 P CB -0.022 31.680 31.700 0.004 0.000 0.835 202 T N -3.243 111.302 114.554 -0.015 0.000 3.085 202 T HA 0.059 4.410 4.350 0.001 0.000 0.263 202 T C 0.935 175.616 174.700 -0.031 0.000 1.127 202 T CA -0.003 62.085 62.100 -0.019 0.000 1.103 202 T CB -0.809 68.049 68.868 -0.017 0.000 0.921 202 T HN -0.021 nan 8.240 nan 0.000 0.510 203 I N 2.123 122.670 120.570 -0.039 0.000 2.556 203 I HA 0.176 4.347 4.170 0.001 0.000 0.284 203 I C 0.410 176.491 176.117 -0.060 0.000 1.114 203 I CA -0.405 60.863 61.300 -0.054 0.000 1.418 203 I CB 0.724 38.689 38.000 -0.059 0.000 1.394 203 I HN 0.032 nan 8.210 nan 0.000 0.552 204 K N 5.386 125.738 120.400 -0.080 0.000 2.276 204 K HA 0.452 4.773 4.320 0.001 0.000 0.283 204 K C -0.974 175.559 176.600 -0.111 0.000 1.044 204 K CA -0.480 55.740 56.287 -0.111 0.000 0.944 204 K CB 1.499 33.885 32.500 -0.190 0.000 1.012 204 K HN 0.310 nan 8.250 nan 0.000 0.472 205 V N 5.659 125.513 119.914 -0.100 0.000 2.378 205 V HA 0.385 4.506 4.120 0.001 0.000 0.288 205 V C -0.307 175.721 176.094 -0.109 0.000 1.016 205 V CA -0.707 61.535 62.300 -0.096 0.000 0.840 205 V CB 0.956 32.734 31.823 -0.075 0.000 0.994 205 V HN 0.630 nan 8.190 nan 0.000 0.431 206 I N 3.775 124.272 120.570 -0.121 0.000 2.433 206 I HA 0.659 4.829 4.170 0.001 0.000 0.292 206 I C 0.802 176.848 176.117 -0.119 0.000 1.001 206 I CA -0.389 60.835 61.300 -0.127 0.000 1.119 206 I CB 2.092 40.013 38.000 -0.132 0.000 1.289 206 I HN 0.678 nan 8.210 nan 0.000 0.438 207 G N 4.751 113.464 108.800 -0.145 0.000 2.462 207 G HA2 0.665 4.626 3.960 0.001 0.000 0.319 207 G HA3 0.665 4.626 3.960 0.001 0.000 0.319 207 G C -0.938 173.894 174.900 -0.114 0.000 1.171 207 G CA -0.365 44.652 45.100 -0.139 0.000 0.920 207 G HN 0.359 nan 8.290 nan 0.000 0.499 208 V N 0.669 120.529 119.914 -0.090 0.000 2.760 208 V HA 0.516 4.636 4.120 0.001 0.000 0.309 208 V C -0.417 175.648 176.094 -0.048 0.000 1.077 208 V CA -0.719 61.545 62.300 -0.060 0.000 0.910 208 V CB 1.528 33.330 31.823 -0.035 0.000 1.008 208 V HN 0.856 nan 8.190 nan 0.000 0.424 209 Q N 1.618 121.396 119.800 -0.037 0.000 2.484 209 Q HA 0.794 5.135 4.340 0.001 0.000 0.285 209 Q C -0.509 175.511 176.000 0.034 0.000 1.097 209 Q CA -0.946 54.858 55.803 0.001 0.000 0.802 209 Q CB 2.851 31.599 28.738 0.016 0.000 1.444 209 Q HN 0.924 nan 8.270 nan 0.000 0.429 210 A N 0.675 123.542 122.820 0.079 0.000 2.440 210 A HA 0.079 4.399 4.320 0.001 0.000 0.251 210 A C 0.723 178.431 177.584 0.208 0.000 1.089 210 A CA 0.008 52.110 52.037 0.108 0.000 0.779 210 A CB 0.168 19.227 19.000 0.098 0.000 1.022 210 A HN 0.872 nan 8.150 nan 0.000 0.492 211 E N 1.648 121.946 120.200 0.164 0.000 2.114 211 E HA -0.256 4.094 4.350 0.001 0.000 0.199 211 E C 1.052 177.875 176.600 0.372 0.000 1.008 211 E CA 1.833 58.375 56.400 0.237 0.000 0.810 211 E CB -0.088 29.693 29.700 0.135 0.000 0.739 211 E HN 0.757 nan 8.360 nan 0.000 0.456 212 N N -0.116 118.722 118.700 0.230 0.000 2.381 212 N HA -0.060 4.680 4.740 0.001 0.000 0.182 212 N C -0.016 175.583 175.510 0.147 0.000 1.025 212 N CA 0.493 53.642 53.050 0.165 0.000 0.888 212 N CB 0.659 39.198 38.487 0.087 0.000 0.965 212 N HN -0.000 nan 8.380 nan 0.000 0.438 213 V N 1.344 121.367 119.914 0.182 0.000 2.739 213 V HA 0.240 4.361 4.120 0.001 0.000 0.293 213 V C -1.822 174.353 176.094 0.136 0.000 1.199 213 V CA -0.722 61.639 62.300 0.103 0.000 0.931 213 V CB 1.199 33.032 31.823 0.016 0.000 1.052 213 V HN 0.524 nan 8.190 nan 0.000 0.441 214 H N 4.061 123.287 119.070 0.260 0.000 2.806 214 H HA 0.304 4.860 4.556 0.001 0.000 0.218 214 H C 0.774 176.076 175.328 -0.043 0.000 1.392 214 H CA -0.008 56.036 56.048 -0.007 0.000 1.358 214 H CB 0.502 30.189 29.762 -0.126 0.000 1.944 214 H HN 0.708 nan 8.280 nan 0.000 0.530 215 G N 1.410 110.231 108.800 0.035 0.000 2.476 215 G HA2 -0.366 3.595 3.960 0.001 0.000 0.218 215 G HA3 -0.366 3.595 3.960 0.001 0.000 0.218 215 G C 1.410 176.289 174.900 -0.035 0.000 1.164 215 G CA 1.301 46.404 45.100 0.004 0.000 0.768 215 G HN 0.419 nan 8.290 nan 0.000 0.560 216 M N 1.568 121.138 119.600 -0.050 0.000 2.086 216 M HA 0.152 4.632 4.480 0.001 0.000 0.261 216 M C 2.687 178.923 176.300 -0.107 0.000 1.067 216 M CA 1.757 57.025 55.300 -0.053 0.000 1.116 216 M CB -0.568 31.994 32.600 -0.063 0.000 1.348 216 M HN 0.231 nan 8.290 nan 0.000 0.407 217 A N -0.186 122.514 122.820 -0.200 0.000 1.877 217 A HA 0.009 4.330 4.320 0.001 0.000 0.216 217 A C 2.408 179.578 177.584 -0.690 0.000 1.186 217 A CA 2.274 53.980 52.037 -0.552 0.000 0.620 217 A CB -1.563 17.149 19.000 -0.479 0.000 0.822 217 A HN 0.671 nan 8.150 nan 0.000 0.443 218 A N -0.467 122.231 122.820 -0.204 0.000 1.908 218 A HA -0.121 4.199 4.320 0.001 0.000 0.218 218 A C 2.459 180.013 177.584 -0.051 0.000 1.181 218 A CA 2.293 54.305 52.037 -0.041 0.000 0.627 218 A CB -0.916 18.121 19.000 0.061 0.000 0.818 218 A HN 0.483 nan 8.150 nan 0.000 0.445 219 S N -1.907 113.740 115.700 -0.089 0.000 2.355 219 S HA -0.144 4.326 4.470 0.001 0.000 0.222 219 S C 1.822 176.461 174.600 0.064 0.000 1.031 219 S CA 1.324 59.441 58.200 -0.138 0.000 0.993 219 S CB -0.608 62.383 63.200 -0.349 0.000 0.859 219 S HN 0.670 nan 8.310 nan 0.000 0.453 220 Y N 1.319 121.615 120.300 -0.008 0.000 2.128 220 Y HA -0.270 4.280 4.550 0.001 0.000 0.284 220 Y C 1.916 177.885 175.900 0.115 0.000 1.154 220 Y CA 1.685 59.835 58.100 0.083 0.000 1.149 220 Y CB -0.461 37.929 38.460 -0.116 0.000 0.976 220 Y HN 0.357 nan 8.280 nan 0.000 0.505 221 Y N -1.310 119.148 120.300 0.263 0.000 2.439 221 Y HA -0.133 4.417 4.550 0.001 0.000 0.292 221 Y C 2.472 178.412 175.900 0.067 0.000 1.130 221 Y CA 0.671 58.857 58.100 0.143 0.000 1.254 221 Y CB -0.195 38.340 38.460 0.124 0.000 1.000 221 Y HN 0.229 nan 8.280 nan 0.000 0.554 222 T N -4.721 109.948 114.554 0.192 0.000 3.015 222 T HA 0.355 4.706 4.350 0.001 0.000 0.250 222 T C 1.722 176.470 174.700 0.081 0.000 1.057 222 T CA 0.530 62.699 62.100 0.115 0.000 1.066 222 T CB 0.404 69.320 68.868 0.081 0.000 0.959 222 T HN 0.403 nan 8.240 nan 0.000 0.488 223 G N 1.886 110.746 108.800 0.099 0.000 2.141 223 G HA2 -0.165 3.795 3.960 0.001 0.000 0.231 223 G HA3 -0.165 3.795 3.960 0.001 0.000 0.231 223 G C -0.234 174.744 174.900 0.130 0.000 0.984 223 G CA 0.242 45.419 45.100 0.128 0.000 0.660 223 G HN 1.061 nan 8.290 nan 0.000 0.525 224 E N -0.949 119.253 120.200 0.002 0.000 2.430 224 E HA 0.632 4.982 4.350 0.001 0.000 0.279 224 E C -0.327 176.050 176.600 -0.371 0.000 1.003 224 E CA -1.494 54.834 56.400 -0.120 0.000 0.801 224 E CB 1.020 30.698 29.700 -0.037 0.000 1.313 224 E HN 0.177 nan 8.360 nan 0.000 0.459 225 I N 1.719 122.033 120.570 -0.427 0.000 2.662 225 I HA 0.074 4.244 4.170 0.001 0.000 0.285 225 I C -0.428 175.574 176.117 -0.192 0.000 1.161 225 I CA 0.921 61.984 61.300 -0.396 0.000 1.415 225 I CB 0.338 38.194 38.000 -0.240 0.000 1.385 225 I HN 0.478 nan 8.210 nan 0.000 0.552 226 T N 4.047 118.505 114.554 -0.160 0.000 2.916 226 T HA 0.294 4.644 4.350 0.001 0.000 0.298 226 T C -0.216 174.463 174.700 -0.034 0.000 1.031 226 T CA -0.645 61.414 62.100 -0.068 0.000 0.993 226 T CB 1.659 70.504 68.868 -0.038 0.000 1.045 226 T HN 0.445 nan 8.240 nan 0.000 0.454 227 T N 3.561 118.110 114.554 -0.009 0.000 2.856 227 T HA 0.367 4.717 4.350 0.001 0.000 0.292 227 T C -0.476 174.244 174.700 0.034 0.000 0.980 227 T CA -0.416 61.684 62.100 -0.002 0.000 1.091 227 T CB 0.288 69.148 68.868 -0.013 0.000 0.936 227 T HN 0.601 nan 8.240 nan 0.000 0.503 228 H N 2.630 121.640 119.070 -0.099 0.000 2.877 228 H HA 0.532 5.088 4.556 0.001 0.000 0.347 228 H C -1.082 174.135 175.328 -0.185 0.000 1.042 228 H CA -0.752 55.201 56.048 -0.159 0.000 1.276 228 H CB 1.258 30.865 29.762 -0.257 0.000 1.681 228 H HN 0.646 nan 8.280 nan 0.000 0.521 229 R N 3.824 123.899 120.500 -0.708 0.000 2.542 229 R HA 0.186 4.527 4.340 0.001 0.000 0.284 229 R C -0.528 175.467 176.300 -0.507 0.000 1.167 229 R CA -0.236 55.555 56.100 -0.515 0.000 1.000 229 R CB 1.369 31.540 30.300 -0.215 0.000 1.229 229 R HN 0.663 nan 8.270 nan 0.000 0.416 230 T N 0.648 114.941 114.554 -0.434 0.000 2.901 230 T HA 0.073 4.424 4.350 0.001 0.000 0.252 230 T C 0.547 175.185 174.700 -0.103 0.000 1.035 230 T CA 1.139 63.114 62.100 -0.209 0.000 1.142 230 T CB 0.115 68.935 68.868 -0.079 0.000 0.869 230 T HN 0.589 nan 8.240 nan 0.000 0.442 231 T N -1.187 113.324 114.554 -0.071 0.000 2.658 231 T HA 0.518 4.868 4.350 0.001 0.000 0.305 231 T C -0.545 174.143 174.700 -0.019 0.000 1.551 231 T CA -0.166 61.913 62.100 -0.035 0.000 0.985 231 T CB 0.669 69.530 68.868 -0.012 0.000 1.731 231 T HN 0.238 nan 8.240 nan 0.000 0.486 232 G N 0.140 108.937 108.800 -0.005 0.000 2.611 232 G HA2 0.531 4.491 3.960 0.001 0.000 0.273 232 G HA3 0.531 4.491 3.960 0.001 0.000 0.273 232 G C -0.324 174.587 174.900 0.018 0.000 1.305 232 G CA 0.457 45.560 45.100 0.005 0.000 1.010 232 G HN 0.845 nan 8.290 nan 0.000 0.509 233 T N -1.568 113.000 114.554 0.023 0.000 2.889 233 T HA 0.289 4.639 4.350 0.001 0.000 0.315 233 T C 1.349 176.068 174.700 0.031 0.000 1.291 233 T CA -0.697 61.423 62.100 0.033 0.000 1.028 233 T CB 1.131 70.024 68.868 0.042 0.000 1.235 233 T HN 0.251 nan 8.240 nan 0.000 0.491 234 L N 2.207 123.450 121.223 0.034 0.000 2.129 234 L HA 0.021 4.362 4.340 0.001 0.000 0.212 234 L C 2.166 179.058 176.870 0.037 0.000 1.087 234 L CA 1.663 56.524 54.840 0.034 0.000 0.757 234 L CB -0.371 41.710 42.059 0.037 0.000 0.896 234 L HN 0.783 nan 8.230 nan 0.000 0.434 235 A N 0.499 123.342 122.820 0.040 0.000 3.135 235 A HA 0.007 4.327 4.320 0.001 0.000 0.253 235 A C 1.375 178.980 177.584 0.036 0.000 1.638 235 A CA -0.054 52.008 52.037 0.041 0.000 1.295 235 A CB -0.705 18.321 19.000 0.043 0.000 1.106 235 A HN 0.514 nan 8.150 nan 0.000 0.648 236 D N 0.525 120.945 120.400 0.033 0.000 2.182 236 D HA -0.182 4.458 4.640 0.001 0.000 0.201 236 D C 1.507 177.822 176.300 0.025 0.000 0.986 236 D CA 1.464 55.480 54.000 0.026 0.000 0.847 236 D CB -0.430 40.387 40.800 0.028 0.000 0.942 236 D HN 0.399 nan 8.370 nan 0.000 0.467 237 G N 0.046 108.868 108.800 0.037 0.000 2.470 237 G HA2 -0.185 3.775 3.960 0.001 0.000 0.220 237 G HA3 -0.185 3.775 3.960 0.001 0.000 0.220 237 G C 1.260 176.183 174.900 0.039 0.000 1.121 237 G CA 0.675 45.801 45.100 0.044 0.000 0.766 237 G HN 0.428 nan 8.290 nan 0.000 0.553 238 C N 0.834 120.150 119.300 0.027 0.000 2.760 238 C HA 0.256 4.716 4.460 0.001 0.000 0.293 238 C C 0.409 175.391 174.990 -0.014 0.000 1.383 238 C CA -1.306 57.715 59.018 0.005 0.000 1.771 238 C CB -0.625 27.124 27.740 0.015 0.000 2.353 238 C HN 0.348 nan 8.230 nan 0.000 0.578 239 D N 1.953 122.341 120.400 -0.019 0.000 2.508 239 D HA 0.223 4.863 4.640 0.001 0.000 0.224 239 D C -0.505 175.747 176.300 -0.079 0.000 1.171 239 D CA 0.627 54.607 54.000 -0.034 0.000 1.006 239 D CB 0.220 41.006 40.800 -0.024 0.000 1.073 239 D HN 0.165 nan 8.370 nan 0.000 0.513 240 V N 2.849 122.713 119.914 -0.083 0.000 2.482 240 V HA 0.135 4.256 4.120 0.001 0.000 0.295 240 V C 1.221 177.265 176.094 -0.085 0.000 1.026 240 V CA -0.480 61.748 62.300 -0.120 0.000 0.856 240 V CB 1.569 33.287 31.823 -0.175 0.000 1.001 240 V HN 0.487 nan 8.190 nan 0.000 0.424 241 S N 3.889 119.543 115.700 -0.075 0.000 2.501 241 S HA 0.205 4.675 4.470 0.001 0.000 0.220 241 S C 0.746 175.327 174.600 -0.031 0.000 0.997 241 S CA 0.103 58.273 58.200 -0.051 0.000 0.919 241 S CB 0.237 63.402 63.200 -0.059 0.000 0.778 241 S HN 0.661 nan 8.310 nan 0.000 0.523 242 R N 1.724 122.207 120.500 -0.028 0.000 2.533 242 R HA 0.467 4.807 4.340 0.001 0.000 0.288 242 R C -3.159 173.137 176.300 -0.007 0.000 1.039 242 R CA -1.870 54.223 56.100 -0.012 0.000 0.909 242 R CB 1.904 32.214 30.300 0.018 0.000 1.195 242 R HN 0.146 nan 8.270 nan 0.000 0.438 243 P HA 0.197 nan 4.420 nan 0.000 0.276 243 P C -0.214 177.159 177.300 0.122 0.000 1.261 243 P CA -0.271 62.810 63.100 -0.031 0.000 0.800 243 P CB 0.802 32.494 31.700 -0.015 0.000 1.066 244 G N 0.853 109.793 108.800 0.233 0.000 2.569 244 G HA2 -0.007 3.953 3.960 0.001 0.000 0.249 244 G HA3 -0.007 3.953 3.960 0.001 0.000 0.249 244 G C 0.930 175.972 174.900 0.236 0.000 1.216 244 G CA -0.453 44.866 45.100 0.364 0.000 0.845 244 G HN 0.461 nan 8.290 nan 0.000 0.568 245 N N 0.318 119.136 118.700 0.196 0.000 2.080 245 N HA -0.089 4.652 4.740 0.001 0.000 0.189 245 N C 2.417 178.032 175.510 0.175 0.000 1.036 245 N CA 0.809 53.965 53.050 0.177 0.000 0.846 245 N CB -0.188 38.374 38.487 0.125 0.000 1.015 245 N HN 0.448 nan 8.380 nan 0.000 0.423 246 L N 0.991 122.299 121.223 0.141 0.000 2.056 246 L HA -0.125 4.215 4.340 0.001 0.000 0.207 246 L C 2.664 179.594 176.870 0.100 0.000 1.078 246 L CA 1.581 56.482 54.840 0.102 0.000 0.749 246 L CB -1.131 40.979 42.059 0.084 0.000 0.901 246 L HN 0.320 nan 8.230 nan 0.000 0.433 247 T N -2.835 111.804 114.554 0.141 0.000 2.777 247 T HA -0.294 4.056 4.350 0.001 0.000 0.266 247 T C 1.878 176.648 174.700 0.116 0.000 1.040 247 T CA 1.285 63.455 62.100 0.115 0.000 1.141 247 T CB -0.788 68.156 68.868 0.128 0.000 0.868 247 T HN 0.314 nan 8.240 nan 0.000 0.444 248 Y N 2.725 123.054 120.300 0.047 0.000 2.165 248 Y HA -0.107 4.444 4.550 0.001 0.000 0.286 248 Y C 2.448 178.375 175.900 0.045 0.000 1.155 248 Y CA 1.706 59.833 58.100 0.045 0.000 1.164 248 Y CB -0.477 38.008 38.460 0.042 0.000 0.978 248 Y HN 0.141 nan 8.280 nan 0.000 0.513 249 E N 0.392 120.514 120.200 -0.131 0.000 2.085 249 E HA -0.211 4.140 4.350 0.001 0.000 0.194 249 E C 2.374 178.867 176.600 -0.177 0.000 0.994 249 E CA 1.842 58.116 56.400 -0.210 0.000 0.801 249 E CB -0.454 29.217 29.700 -0.049 0.000 0.743 249 E HN 0.611 nan 8.360 nan 0.000 0.453 250 I N 0.353 120.870 120.570 -0.088 0.000 2.233 250 I HA -0.203 3.967 4.170 0.001 0.000 0.243 250 I C 2.453 178.538 176.117 -0.055 0.000 1.093 250 I CA 0.528 61.792 61.300 -0.060 0.000 1.380 250 I CB -0.196 37.788 38.000 -0.026 0.000 1.067 250 I HN -0.091 nan 8.210 nan 0.000 0.413 251 V N 0.972 120.860 119.914 -0.042 0.000 2.343 251 V HA -0.297 3.823 4.120 0.001 0.000 0.247 251 V C 2.632 178.764 176.094 0.064 0.000 1.051 251 V CA 1.981 64.292 62.300 0.019 0.000 1.036 251 V CB -0.799 31.060 31.823 0.060 0.000 0.654 251 V HN 0.424 nan 8.190 nan 0.000 0.451 252 R N -0.052 120.373 120.500 -0.125 0.000 2.127 252 R HA -0.238 4.102 4.340 0.001 0.000 0.238 252 R C 2.238 178.470 176.300 -0.114 0.000 1.134 252 R CA 2.055 58.022 56.100 -0.221 0.000 0.975 252 R CB -0.069 29.907 30.300 -0.540 0.000 0.865 252 R HN 0.544 nan 8.270 nan 0.000 0.447 253 E N -0.027 120.128 120.200 -0.075 0.000 2.140 253 E HA -0.003 4.348 4.350 0.001 0.000 0.191 253 E C 1.540 178.160 176.600 0.033 0.000 0.973 253 E CA 1.004 57.398 56.400 -0.009 0.000 0.829 253 E CB 0.197 29.897 29.700 0.001 0.000 0.781 253 E HN 0.402 nan 8.360 nan 0.000 0.466 254 L N -0.364 120.876 121.223 0.028 0.000 2.701 254 L HA 0.311 4.652 4.340 0.001 0.000 0.238 254 L C -0.168 176.720 176.870 0.031 0.000 1.106 254 L CA -0.203 54.654 54.840 0.028 0.000 0.898 254 L CB 1.264 43.326 42.059 0.005 0.000 1.188 254 L HN -0.140 nan 8.230 nan 0.000 0.508 255 V N 0.545 120.500 119.914 0.067 0.000 2.407 255 V HA 0.066 4.187 4.120 0.001 0.000 0.278 255 V C 0.371 176.527 176.094 0.104 0.000 1.037 255 V CA -0.142 62.184 62.300 0.043 0.000 0.900 255 V CB 1.591 33.410 31.823 -0.008 0.000 0.983 255 V HN 0.154 nan 8.190 nan 0.000 0.459 256 D N 2.211 122.625 120.400 0.024 0.000 2.149 256 D HA 0.011 4.652 4.640 0.001 0.000 0.201 256 D C 0.306 176.665 176.300 0.099 0.000 0.972 256 D CA 1.289 55.318 54.000 0.048 0.000 0.835 256 D CB 0.268 41.041 40.800 -0.045 0.000 0.966 256 D HN 0.661 nan 8.370 nan 0.000 0.476 257 D N -1.801 118.583 120.400 -0.027 0.000 2.694 257 D HA 0.328 4.969 4.640 0.001 0.000 0.260 257 D C -1.789 174.347 176.300 -0.274 0.000 1.250 257 D CA -0.615 53.341 54.000 -0.073 0.000 0.763 257 D CB 1.319 42.134 40.800 0.026 0.000 1.311 257 D HN -0.193 nan 8.370 nan 0.000 0.420 258 I N 1.615 122.011 120.570 -0.289 0.000 2.478 258 I HA 0.455 4.626 4.170 0.001 0.000 0.287 258 I C -0.106 175.992 176.117 -0.031 0.000 1.042 258 I CA -1.126 60.029 61.300 -0.241 0.000 1.067 258 I CB 1.797 39.533 38.000 -0.440 0.000 1.233 258 I HN 0.250 nan 8.210 nan 0.000 0.431 259 V N 4.928 124.818 119.914 -0.040 0.000 2.881 259 V HA 0.684 4.805 4.120 0.001 0.000 0.316 259 V C -0.640 175.433 176.094 -0.036 0.000 1.070 259 V CA -0.744 61.551 62.300 -0.009 0.000 0.976 259 V CB 2.099 33.922 31.823 -0.000 0.000 1.038 259 V HN 0.558 nan 8.190 nan 0.000 0.446 260 L N 3.417 124.614 121.223 -0.043 0.000 2.346 260 L HA 0.858 5.199 4.340 0.001 0.000 0.274 260 L C -0.452 176.407 176.870 -0.018 0.000 1.007 260 L CA -0.949 53.853 54.840 -0.063 0.000 0.818 260 L CB 1.983 43.952 42.059 -0.150 0.000 1.284 260 L HN 0.805 nan 8.230 nan 0.000 0.424 261 V N -0.952 118.966 119.914 0.007 0.000 2.823 261 V HA 0.718 4.838 4.120 0.001 0.000 0.312 261 V C 0.100 176.220 176.094 0.043 0.000 1.072 261 V CA -0.695 61.621 62.300 0.026 0.000 0.937 261 V CB 1.615 33.458 31.823 0.033 0.000 1.013 261 V HN 0.852 nan 8.190 nan 0.000 0.430 262 S N 1.545 117.271 115.700 0.043 0.000 2.645 262 S HA 0.367 4.837 4.470 0.001 0.000 0.266 262 S C 0.756 175.387 174.600 0.050 0.000 1.258 262 S CA -0.226 58.004 58.200 0.050 0.000 0.990 262 S CB 1.136 64.361 63.200 0.043 0.000 0.967 262 S HN 0.808 nan 8.310 nan 0.000 0.556 263 E N 0.984 121.214 120.200 0.050 0.000 2.110 263 E HA -0.143 4.207 4.350 0.001 0.000 0.193 263 E C 1.349 177.975 176.600 0.042 0.000 0.988 263 E CA 1.323 57.750 56.400 0.046 0.000 0.804 263 E CB -0.501 29.224 29.700 0.042 0.000 0.745 263 E HN 0.689 nan 8.360 nan 0.000 0.458 264 D N 0.828 121.251 120.400 0.039 0.000 2.117 264 D HA -0.121 4.519 4.640 0.001 0.000 0.197 264 D C 1.848 178.174 176.300 0.044 0.000 0.987 264 D CA 0.826 54.848 54.000 0.037 0.000 0.829 264 D CB -0.143 40.676 40.800 0.032 0.000 0.961 264 D HN 0.326 nan 8.370 nan 0.000 0.460 265 E N 0.104 120.332 120.200 0.048 0.000 2.077 265 E HA -0.113 4.237 4.350 0.001 0.000 0.193 265 E C 2.313 178.954 176.600 0.068 0.000 0.989 265 E CA 0.457 56.892 56.400 0.058 0.000 0.800 265 E CB -0.013 29.720 29.700 0.054 0.000 0.746 265 E HN 0.291 nan 8.360 nan 0.000 0.452 266 I N 0.716 121.322 120.570 0.060 0.000 2.142 266 I HA -0.304 3.866 4.170 0.001 0.000 0.240 266 I C 2.723 178.878 176.117 0.064 0.000 1.078 266 I CA 1.164 62.502 61.300 0.063 0.000 1.343 266 I CB -0.238 37.794 38.000 0.054 0.000 1.046 266 I HN 0.026 nan 8.210 nan 0.000 0.405 267 R N 1.047 121.578 120.500 0.052 0.000 2.083 267 R HA -0.210 4.131 4.340 0.001 0.000 0.237 267 R C 2.180 178.509 176.300 0.049 0.000 1.137 267 R CA 2.008 58.135 56.100 0.045 0.000 0.951 267 R CB -0.200 30.120 30.300 0.035 0.000 0.851 267 R HN 0.350 nan 8.270 nan 0.000 0.434 268 N N 0.044 118.776 118.700 0.054 0.000 2.104 268 N HA -0.173 4.567 4.740 0.001 0.000 0.190 268 N C 1.741 177.302 175.510 0.085 0.000 1.024 268 N CA 1.677 54.760 53.050 0.056 0.000 0.853 268 N CB -0.486 38.038 38.487 0.062 0.000 1.008 268 N HN 0.201 nan 8.380 nan 0.000 0.424 269 S N 0.421 116.197 115.700 0.126 0.000 2.368 269 S HA -0.004 4.466 4.470 0.001 0.000 0.224 269 S C 1.971 176.679 174.600 0.181 0.000 1.029 269 S CA 0.744 59.070 58.200 0.209 0.000 0.988 269 S CB -0.060 63.259 63.200 0.200 0.000 0.838 269 S HN 0.191 nan 8.310 nan 0.000 0.462 270 M N 0.629 120.295 119.600 0.110 0.000 2.080 270 M HA -0.094 4.386 4.480 0.001 0.000 0.260 270 M C 2.111 178.444 176.300 0.055 0.000 1.068 270 M CA 1.729 57.078 55.300 0.081 0.000 1.109 270 M CB -0.631 32.002 32.600 0.055 0.000 1.342 270 M HN 0.364 nan 8.290 nan 0.000 0.405 271 I N 0.057 120.646 120.570 0.031 0.000 2.208 271 I HA -0.280 3.891 4.170 0.001 0.000 0.245 271 I C 2.719 178.798 176.117 -0.064 0.000 1.097 271 I CA 1.302 62.593 61.300 -0.015 0.000 1.363 271 I CB -0.584 37.403 38.000 -0.022 0.000 1.051 271 I HN 0.279 nan 8.210 nan 0.000 0.413 272 A N 0.802 123.581 122.820 -0.069 0.000 1.877 272 A HA -0.155 4.165 4.320 0.001 0.000 0.216 272 A C 2.294 179.826 177.584 -0.087 0.000 1.186 272 A CA 1.399 53.285 52.037 -0.251 0.000 0.620 272 A CB -0.834 18.003 19.000 -0.271 0.000 0.822 272 A HN 0.359 nan 8.150 nan 0.000 0.443 273 L N -0.670 120.647 121.223 0.157 0.000 2.046 273 L HA -0.182 4.158 4.340 0.001 0.000 0.208 273 L C 2.496 179.415 176.870 0.083 0.000 1.077 273 L CA 1.356 56.327 54.840 0.218 0.000 0.747 273 L CB -0.440 41.746 42.059 0.212 0.000 0.896 273 L HN 0.396 nan 8.230 nan 0.000 0.432 274 I N -1.014 119.574 120.570 0.030 0.000 2.133 274 I HA -0.279 3.892 4.170 0.001 0.000 0.238 274 I C 2.596 178.694 176.117 -0.031 0.000 1.074 274 I CA 1.365 62.664 61.300 -0.002 0.000 1.342 274 I CB -0.291 37.706 38.000 -0.005 0.000 1.053 274 I HN 0.277 nan 8.210 nan 0.000 0.404 275 Q N 0.044 119.805 119.800 -0.066 0.000 2.096 275 Q HA -0.049 4.292 4.340 0.001 0.000 0.197 275 Q C 2.200 178.130 176.000 -0.116 0.000 0.964 275 Q CA 0.883 56.632 55.803 -0.091 0.000 0.838 275 Q CB 0.082 28.750 28.738 -0.116 0.000 0.906 275 Q HN 0.344 nan 8.270 nan 0.000 0.444 276 R N -0.264 120.123 120.500 -0.190 0.000 2.237 276 R HA 0.118 4.458 4.340 0.001 0.000 0.195 276 R C 0.566 176.838 176.300 -0.047 0.000 0.956 276 R CA 0.573 56.546 56.100 -0.212 0.000 1.029 276 R CB -0.007 29.924 30.300 -0.615 0.000 0.972 276 R HN 0.216 nan 8.270 nan 0.000 0.493 277 N N 0.180 118.893 118.700 0.021 0.000 2.171 277 N HA 0.016 4.756 4.740 0.001 0.000 0.212 277 N C -0.550 175.003 175.510 0.072 0.000 1.184 277 N CA -0.067 53.054 53.050 0.118 0.000 0.888 277 N CB 0.450 39.092 38.487 0.259 0.000 1.038 277 N HN -0.224 nan 8.380 nan 0.000 0.517 278 K N -0.261 120.151 120.400 0.019 0.000 3.071 278 K HA -0.133 4.188 4.320 0.001 0.000 0.265 278 K C -0.846 175.725 176.600 -0.048 0.000 1.060 278 K CA 0.751 57.031 56.287 -0.012 0.000 0.767 278 K CB -2.754 29.742 32.500 -0.008 0.000 1.241 278 K HN 0.247 nan 8.250 nan 0.000 0.486 279 V N -2.699 117.188 119.914 -0.045 0.000 2.823 279 V HA 0.635 4.755 4.120 0.001 0.000 0.312 279 V C 0.404 176.465 176.094 -0.055 0.000 1.072 279 V CA -1.333 60.900 62.300 -0.112 0.000 0.937 279 V CB 2.691 34.379 31.823 -0.225 0.000 1.013 279 V HN 0.055 nan 8.190 nan 0.000 0.430 280 I N 3.164 123.694 120.570 -0.066 0.000 2.396 280 I HA 0.437 4.607 4.170 0.001 0.000 0.289 280 I C 0.493 176.604 176.117 -0.010 0.000 1.056 280 I CA 0.746 62.029 61.300 -0.029 0.000 1.365 280 I CB 0.809 38.792 38.000 -0.029 0.000 1.407 280 I HN 0.986 nan 8.210 nan 0.000 0.509 281 T N 6.297 120.862 114.554 0.018 0.000 2.863 281 T HA 0.391 4.742 4.350 0.001 0.000 0.285 281 T C -0.101 174.623 174.700 0.040 0.000 1.009 281 T CA -0.690 61.435 62.100 0.040 0.000 0.989 281 T CB 1.308 70.214 68.868 0.063 0.000 1.004 281 T HN 0.718 nan 8.240 nan 0.000 0.455 282 E N 2.711 122.938 120.200 0.045 0.000 2.342 282 E HA 0.447 4.798 4.350 0.001 0.000 0.257 282 E C 1.437 178.068 176.600 0.051 0.000 1.150 282 E CA -0.458 55.968 56.400 0.044 0.000 0.926 282 E CB 0.307 30.034 29.700 0.044 0.000 1.074 282 E HN 0.646 nan 8.360 nan 0.000 0.449 283 G N 0.963 109.791 108.800 0.047 0.000 2.476 283 G HA2 -0.362 3.598 3.960 0.001 0.000 0.218 283 G HA3 -0.362 3.598 3.960 0.001 0.000 0.218 283 G C 1.527 176.459 174.900 0.054 0.000 1.164 283 G CA 1.201 46.331 45.100 0.049 0.000 0.768 283 G HN 0.660 nan 8.290 nan 0.000 0.560 284 A N 0.697 123.551 122.820 0.057 0.000 1.972 284 A HA 0.170 4.491 4.320 0.001 0.000 0.219 284 A C 2.671 180.299 177.584 0.073 0.000 1.169 284 A CA 1.992 54.069 52.037 0.065 0.000 0.635 284 A CB -0.914 18.134 19.000 0.080 0.000 0.810 284 A HN 0.605 nan 8.150 nan 0.000 0.446 285 G N -1.100 107.747 108.800 0.079 0.000 2.509 285 G HA2 0.130 4.090 3.960 0.001 0.000 0.218 285 G HA3 0.130 4.090 3.960 0.001 0.000 0.218 285 G C 1.295 176.231 174.900 0.060 0.000 1.124 285 G CA 1.055 46.205 45.100 0.083 0.000 0.776 285 G HN 0.810 nan 8.290 nan 0.000 0.547 286 A N -0.240 122.614 122.820 0.056 0.000 2.267 286 A HA 0.482 4.803 4.320 0.001 0.000 0.213 286 A C 2.130 179.740 177.584 0.043 0.000 1.192 286 A CA -0.136 51.934 52.037 0.055 0.000 0.851 286 A CB -0.023 19.022 19.000 0.076 0.000 0.881 286 A HN 0.291 nan 8.150 nan 0.000 0.494 287 L N -0.475 120.768 121.223 0.035 0.000 1.989 287 L HA -0.258 4.083 4.340 0.001 0.000 0.211 287 L C 3.104 179.979 176.870 0.008 0.000 1.071 287 L CA 1.524 56.380 54.840 0.025 0.000 0.749 287 L CB -0.505 41.565 42.059 0.018 0.000 0.890 287 L HN 0.443 nan 8.230 nan 0.000 0.431 288 A N -1.082 121.728 122.820 -0.016 0.000 1.877 288 A HA -0.252 4.069 4.320 0.001 0.000 0.216 288 A C 2.372 179.928 177.584 -0.046 0.000 1.186 288 A CA 1.972 53.985 52.037 -0.039 0.000 0.620 288 A CB -1.278 17.685 19.000 -0.062 0.000 0.822 288 A HN 0.570 nan 8.150 nan 0.000 0.443 289 C N -1.059 118.190 119.300 -0.084 0.000 2.422 289 C HA 0.078 4.538 4.460 0.001 0.000 0.279 289 C C 3.286 178.348 174.990 0.121 0.000 1.305 289 C CA 0.633 59.586 59.018 -0.109 0.000 1.757 289 C CB -1.373 26.181 27.740 -0.311 0.000 1.962 289 C HN 0.697 nan 8.230 nan 0.000 0.499 290 A N 0.559 123.439 122.820 0.100 0.000 1.902 290 A HA 0.054 4.374 4.320 0.001 0.000 0.217 290 A C 2.383 180.020 177.584 0.089 0.000 1.181 290 A CA 2.024 54.129 52.037 0.114 0.000 0.623 290 A CB -0.892 18.157 19.000 0.081 0.000 0.818 290 A HN 0.557 nan 8.150 nan 0.000 0.443 291 A N -0.185 122.669 122.820 0.056 0.000 1.908 291 A HA -0.079 4.241 4.320 0.001 0.000 0.218 291 A C 2.188 179.808 177.584 0.060 0.000 1.181 291 A CA 1.563 53.626 52.037 0.043 0.000 0.627 291 A CB -0.660 18.352 19.000 0.020 0.000 0.818 291 A HN 0.477 nan 8.150 nan 0.000 0.445 292 L N -0.731 120.536 121.223 0.073 0.000 2.012 292 L HA -0.193 4.147 4.340 0.001 0.000 0.210 292 L C 2.487 179.431 176.870 0.124 0.000 1.073 292 L CA 1.290 56.188 54.840 0.097 0.000 0.748 292 L CB -0.499 41.624 42.059 0.107 0.000 0.891 292 L HN 0.372 nan 8.230 nan 0.000 0.431 293 L N -0.569 120.758 121.223 0.173 0.000 2.291 293 L HA -0.110 4.230 4.340 0.001 0.000 0.214 293 L C 2.730 179.647 176.870 0.079 0.000 1.120 293 L CA 1.002 55.926 54.840 0.139 0.000 0.799 293 L CB -0.498 41.675 42.059 0.190 0.000 0.925 293 L HN 0.391 nan 8.230 nan 0.000 0.446 294 S N -0.548 115.195 115.700 0.072 0.000 2.447 294 S HA -0.025 4.445 4.470 0.001 0.000 0.233 294 S C 1.733 176.350 174.600 0.029 0.000 1.006 294 S CA 0.784 59.012 58.200 0.047 0.000 0.957 294 S CB 0.029 63.254 63.200 0.042 0.000 0.773 294 S HN 0.551 nan 8.310 nan 0.000 0.507 295 G N 1.328 110.145 108.800 0.028 0.000 2.195 295 G HA2 -0.290 3.670 3.960 0.001 0.000 0.246 295 G HA3 -0.290 3.670 3.960 0.001 0.000 0.246 295 G C 0.771 175.675 174.900 0.007 0.000 0.984 295 G CA 0.396 45.503 45.100 0.011 0.000 0.633 295 G HN 0.554 nan 8.290 nan 0.000 0.525 296 K N -0.231 120.179 120.400 0.017 0.000 2.504 296 K HA 0.337 4.658 4.320 0.001 0.000 0.195 296 K C 1.634 178.253 176.600 0.032 0.000 1.036 296 K CA 0.721 57.017 56.287 0.015 0.000 0.984 296 K CB -0.014 32.496 32.500 0.017 0.000 0.788 296 K HN 0.481 nan 8.250 nan 0.000 0.488 297 L N 0.008 121.258 121.223 0.046 0.000 2.959 297 L HA 0.111 4.452 4.340 0.001 0.000 0.259 297 L C 0.417 177.306 176.870 0.032 0.000 1.185 297 L CA -0.232 54.667 54.840 0.098 0.000 0.998 297 L CB 0.412 42.545 42.059 0.123 0.000 1.337 297 L HN -0.047 nan 8.230 nan 0.000 0.555 298 D N 0.524 120.912 120.400 -0.020 0.000 2.221 298 D HA -0.172 4.468 4.640 0.001 0.000 0.204 298 D C 2.279 178.527 176.300 -0.086 0.000 0.982 298 D CA 1.722 55.700 54.000 -0.037 0.000 0.857 298 D CB 0.171 40.949 40.800 -0.036 0.000 0.934 298 D HN 0.320 nan 8.370 nan 0.000 0.475 299 S N -0.723 114.859 115.700 -0.197 0.000 2.515 299 S HA -0.117 4.354 4.470 0.001 0.000 0.231 299 S C 1.413 175.837 174.600 -0.294 0.000 0.987 299 S CA 0.624 58.658 58.200 -0.276 0.000 0.936 299 S CB -0.231 62.746 63.200 -0.371 0.000 0.766 299 S HN 0.342 nan 8.310 nan 0.000 0.528 300 H N 0.757 119.825 119.070 -0.004 0.000 2.750 300 H HA 0.368 4.924 4.556 0.001 0.000 0.263 300 H C 1.920 177.247 175.328 -0.002 0.000 0.964 300 H CA 1.004 57.050 56.048 -0.004 0.000 1.205 300 H CB 0.202 29.961 29.762 -0.005 0.000 1.454 300 H HN 0.678 nan 8.280 nan 0.000 0.503 301 I N -1.838 118.789 120.570 0.095 0.000 3.939 301 I HA 0.194 4.364 4.170 0.001 0.000 0.313 301 I C 0.350 176.489 176.117 0.036 0.000 1.274 301 I CA -0.091 61.250 61.300 0.068 0.000 1.301 301 I CB 0.239 38.278 38.000 0.064 0.000 1.105 301 I HN -0.180 nan 8.210 nan 0.000 0.427 302 Q N 3.080 122.890 119.800 0.017 0.000 2.311 302 Q HA 0.108 4.448 4.340 0.001 0.000 0.272 302 Q C -0.226 175.780 176.000 0.009 0.000 1.012 302 Q CA 0.022 55.828 55.803 0.005 0.000 0.891 302 Q CB 0.404 29.137 28.738 -0.008 0.000 1.201 302 Q HN 0.384 nan 8.270 nan 0.000 0.391 303 N N 1.599 120.303 118.700 0.007 0.000 2.725 303 N HA -0.181 4.559 4.740 0.001 0.000 0.249 303 N C -0.928 174.593 175.510 0.018 0.000 1.103 303 N CA 1.123 54.179 53.050 0.009 0.000 0.707 303 N CB -0.454 38.035 38.487 0.004 0.000 1.043 303 N HN 0.513 nan 8.380 nan 0.000 0.553 304 R N 0.215 120.733 120.500 0.029 0.000 2.888 304 R HA 0.452 4.793 4.340 0.001 0.000 0.264 304 R C 0.129 176.470 176.300 0.069 0.000 1.045 304 R CA -0.639 55.483 56.100 0.036 0.000 0.962 304 R CB 1.315 31.637 30.300 0.037 0.000 1.210 304 R HN 0.007 nan 8.270 nan 0.000 0.479 305 K N 0.999 121.443 120.400 0.074 0.000 2.265 305 K HA 0.423 4.744 4.320 0.001 0.000 0.267 305 K C -0.797 175.871 176.600 0.113 0.000 0.994 305 K CA -0.253 56.131 56.287 0.161 0.000 0.860 305 K CB 1.785 34.343 32.500 0.096 0.000 1.099 305 K HN 0.360 nan 8.250 nan 0.000 0.448 306 T N 1.754 116.423 114.554 0.192 0.000 2.841 306 T HA 0.263 4.613 4.350 0.001 0.000 0.285 306 T C -0.505 174.285 174.700 0.150 0.000 0.991 306 T CA -0.642 61.522 62.100 0.106 0.000 0.966 306 T CB 1.562 70.469 68.868 0.067 0.000 0.962 306 T HN 0.130 nan 8.240 nan 0.000 0.438 307 V N 2.925 122.867 119.914 0.046 0.000 2.439 307 V HA 0.585 4.706 4.120 0.001 0.000 0.282 307 V C 0.313 176.387 176.094 -0.033 0.000 1.039 307 V CA -0.527 61.784 62.300 0.018 0.000 0.913 307 V CB 1.699 33.491 31.823 -0.052 0.000 0.983 307 V HN 0.898 nan 8.190 nan 0.000 0.460 308 S N 5.703 121.367 115.700 -0.059 0.000 2.456 308 S HA 0.556 5.027 4.470 0.001 0.000 0.316 308 S C -0.464 174.081 174.600 -0.091 0.000 1.089 308 S CA -0.760 57.380 58.200 -0.099 0.000 1.101 308 S CB 0.405 63.499 63.200 -0.177 0.000 0.995 308 S HN 0.467 nan 8.310 nan 0.000 0.468 309 I N 5.881 126.406 120.570 -0.075 0.000 2.436 309 I HA 0.193 4.363 4.170 0.001 0.000 0.289 309 I C 0.044 176.158 176.117 -0.005 0.000 1.083 309 I CA -0.455 60.815 61.300 -0.049 0.000 1.372 309 I CB 0.364 38.318 38.000 -0.076 0.000 1.408 309 I HN 0.541 nan 8.210 nan 0.000 0.516 310 I N 6.817 127.418 120.570 0.052 0.000 2.241 310 I HA 0.053 4.223 4.170 0.001 0.000 0.294 310 I C 1.643 177.851 176.117 0.152 0.000 1.145 310 I CA 0.082 61.453 61.300 0.119 0.000 1.261 310 I CB -0.203 37.938 38.000 0.235 0.000 1.475 310 I HN 0.578 nan 8.210 nan 0.000 0.533 311 S N 3.133 118.922 115.700 0.149 0.000 2.453 311 S HA 0.171 4.641 4.470 0.001 0.000 0.231 311 S C 0.942 175.718 174.600 0.294 0.000 1.005 311 S CA 0.301 58.659 58.200 0.264 0.000 0.949 311 S CB 0.235 63.603 63.200 0.280 0.000 0.774 311 S HN 0.652 nan 8.310 nan 0.000 0.510 312 G N -1.381 107.524 108.800 0.174 0.000 2.673 312 G HA2 0.524 4.485 3.960 0.001 0.000 0.292 312 G HA3 0.524 4.485 3.960 0.001 0.000 0.292 312 G C -0.209 174.737 174.900 0.077 0.000 1.450 312 G CA -0.272 44.894 45.100 0.111 0.000 0.837 312 G HN 0.395 nan 8.290 nan 0.000 0.505 313 G N -0.317 108.513 108.800 0.050 0.000 3.969 313 G HA2 0.189 4.149 3.960 0.001 0.000 0.291 313 G HA3 0.189 4.149 3.960 0.001 0.000 0.291 313 G C -0.075 174.840 174.900 0.024 0.000 1.016 313 G CA -0.321 44.797 45.100 0.031 0.000 0.819 313 G HN 0.373 nan 8.290 nan 0.000 0.493 314 N N 1.580 120.297 118.700 0.028 0.000 2.868 314 N HA 0.343 5.084 4.740 0.001 0.000 0.252 314 N C -1.073 174.451 175.510 0.025 0.000 1.130 314 N CA 0.070 53.136 53.050 0.025 0.000 1.026 314 N CB 1.336 39.839 38.487 0.028 0.000 1.335 314 N HN 0.406 nan 8.380 nan 0.000 0.516 315 I N 0.030 120.611 120.570 0.020 0.000 2.656 315 I HA 0.237 4.408 4.170 0.001 0.000 0.292 315 I C -1.036 175.088 176.117 0.011 0.000 1.144 315 I CA -0.797 60.514 61.300 0.018 0.000 1.038 315 I CB 1.919 39.931 38.000 0.020 0.000 1.244 315 I HN 0.001 nan 8.210 nan 0.000 0.420 316 D N 5.713 126.120 120.400 0.010 0.000 2.443 316 D HA 0.039 4.679 4.640 0.001 0.000 0.239 316 D C 0.947 177.249 176.300 0.003 0.000 1.136 316 D CA 0.021 54.024 54.000 0.005 0.000 0.879 316 D CB 1.484 42.287 40.800 0.005 0.000 1.195 316 D HN 0.501 nan 8.370 nan 0.000 0.443 317 L N 3.117 124.339 121.223 -0.001 0.000 2.127 317 L HA -0.238 4.103 4.340 0.001 0.000 0.211 317 L C 2.177 179.046 176.870 -0.001 0.000 1.089 317 L CA 1.915 56.753 54.840 -0.003 0.000 0.757 317 L CB -0.770 41.285 42.059 -0.006 0.000 0.899 317 L HN 0.504 nan 8.230 nan 0.000 0.434 318 S N -0.953 114.747 115.700 -0.000 0.000 2.382 318 S HA -0.281 4.190 4.470 0.001 0.000 0.228 318 S C 2.231 176.832 174.600 0.003 0.000 1.027 318 S CA 1.294 59.494 58.200 0.000 0.000 0.991 318 S CB -0.653 62.548 63.200 0.001 0.000 0.823 318 S HN 0.589 nan 8.310 nan 0.000 0.469 319 R N 0.607 121.110 120.500 0.005 0.000 2.073 319 R HA 0.049 4.389 4.340 0.001 0.000 0.229 319 R C 2.205 178.509 176.300 0.008 0.000 1.120 319 R CA 1.269 57.373 56.100 0.008 0.000 0.967 319 R CB -0.507 29.800 30.300 0.011 0.000 0.862 319 R HN 0.371 nan 8.270 nan 0.000 0.436 320 V N 0.420 120.338 119.914 0.006 0.000 2.287 320 V HA -0.260 3.861 4.120 0.001 0.000 0.248 320 V C 2.174 178.268 176.094 0.001 0.000 1.053 320 V CA 2.195 64.498 62.300 0.004 0.000 1.027 320 V CB -0.379 31.445 31.823 0.002 0.000 0.646 320 V HN 0.379 nan 8.190 nan 0.000 0.447 321 S N -0.979 114.720 115.700 -0.001 0.000 2.399 321 S HA -0.264 4.206 4.470 0.001 0.000 0.231 321 S C 1.957 176.556 174.600 -0.002 0.000 1.022 321 S CA 1.529 59.727 58.200 -0.003 0.000 0.983 321 S CB -0.324 62.874 63.200 -0.004 0.000 0.803 321 S HN 0.618 nan 8.310 nan 0.000 0.480 322 Q N 0.874 120.674 119.800 0.001 0.000 2.046 322 Q HA -0.045 4.295 4.340 0.001 0.000 0.200 322 Q C 2.133 178.135 176.000 0.003 0.000 0.975 322 Q CA 1.213 57.017 55.803 0.002 0.000 0.836 322 Q CB -0.260 28.480 28.738 0.004 0.000 0.896 322 Q HN 0.530 nan 8.270 nan 0.000 0.428 323 I N 0.890 121.463 120.570 0.004 0.000 2.179 323 I HA -0.244 3.926 4.170 0.001 0.000 0.242 323 I C 2.749 178.867 176.117 0.000 0.000 1.088 323 I CA 1.766 63.069 61.300 0.006 0.000 1.357 323 I CB -0.773 37.233 38.000 0.010 0.000 1.051 323 I HN 0.376 nan 8.210 nan 0.000 0.409 324 T N 0.159 114.711 114.554 -0.003 0.000 2.708 324 T HA 0.050 4.400 4.350 0.001 0.000 0.266 324 T C 1.307 176.001 174.700 -0.010 0.000 1.037 324 T CA 1.486 63.580 62.100 -0.010 0.000 1.146 324 T CB -0.929 67.931 68.868 -0.013 0.000 0.865 324 T HN 0.407 nan 8.240 nan 0.000 0.435 325 G N 0.000 108.796 108.800 -0.007 0.000 5.446 325 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 325 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 325 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 325 G HN 0.000 nan 8.290 nan 0.000 0.925