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 1dao_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNL 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 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 R N 3.357 123.872 120.500 0.024 0.000 2.196 2 R HA 0.608 4.948 4.340 -0.000 0.000 0.340 2 R C -1.063 175.242 176.300 0.008 0.000 1.043 2 R CA -0.629 55.475 56.100 0.008 0.000 0.883 2 R CB 1.053 31.351 30.300 -0.004 0.000 1.078 2 R HN 0.434 nan 8.270 nan 0.000 0.462 3 V N 3.865 123.771 119.914 -0.013 0.000 2.547 3 V HA 0.415 4.535 4.120 -0.000 0.000 0.299 3 V C -0.087 175.941 176.094 -0.110 0.000 1.040 3 V CA -0.792 61.490 62.300 -0.030 0.000 0.913 3 V CB 2.167 33.958 31.823 -0.053 0.000 0.992 3 V HN 0.422 nan 8.190 nan 0.000 0.449 4 V N 4.660 124.502 119.914 -0.120 0.000 2.525 4 V HA 0.427 4.547 4.120 -0.000 0.000 0.299 4 V C -0.475 175.529 176.094 -0.151 0.000 1.034 4 V CA -0.549 61.617 62.300 -0.225 0.000 0.863 4 V CB 2.157 33.804 31.823 -0.294 0.000 0.999 4 V HN 0.609 nan 8.190 nan 0.000 0.423 5 V N 6.389 126.198 119.914 -0.174 0.000 2.394 5 V HA 0.508 4.628 4.120 -0.000 0.000 0.282 5 V C -0.037 176.028 176.094 -0.048 0.000 1.031 5 V CA -0.382 61.866 62.300 -0.087 0.000 0.881 5 V CB 1.652 33.417 31.823 -0.097 0.000 0.982 5 V HN 0.648 nan 8.190 nan 0.000 0.451 6 I N 4.232 124.815 120.570 0.022 0.000 2.377 6 I HA 0.765 4.935 4.170 -0.000 0.000 0.293 6 I C 0.683 176.839 176.117 0.066 0.000 0.987 6 I CA -0.201 61.133 61.300 0.056 0.000 1.185 6 I CB 1.443 39.482 38.000 0.064 0.000 1.341 6 I HN 0.868 nan 8.210 nan 0.000 0.455 7 G N 4.296 113.122 108.800 0.043 0.000 2.712 7 G HA2 0.130 4.090 3.960 -0.000 0.000 0.686 7 G HA3 0.130 4.090 3.960 -0.000 0.000 0.686 7 G C -0.452 174.475 174.900 0.045 0.000 1.181 7 G CA -0.263 44.859 45.100 0.037 0.000 0.762 7 G HN 1.025 nan 8.290 nan 0.000 0.641 8 A N 1.071 123.905 122.820 0.024 0.000 2.643 8 A HA 0.805 5.125 4.320 -0.000 0.000 0.295 8 A C 1.227 178.894 177.584 0.138 0.000 1.065 8 A CA 1.140 53.252 52.037 0.126 0.000 0.986 8 A CB -0.102 19.005 19.000 0.178 0.000 1.212 8 A HN 2.234 nan 8.150 nan 0.000 0.516 9 G N -1.213 107.657 108.800 0.117 0.000 2.508 9 G HA2 0.347 4.307 3.960 -0.000 0.000 0.278 9 G HA3 0.347 4.307 3.960 -0.000 0.000 0.278 9 G C 1.164 176.116 174.900 0.086 0.000 1.389 9 G CA 0.398 45.567 45.100 0.114 0.000 1.050 9 G HN 0.567 nan 8.290 nan 0.000 0.522 10 V N -0.043 119.907 119.914 0.060 0.000 2.407 10 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 10 V C 2.585 178.715 176.094 0.061 0.000 1.055 10 V CA 1.475 63.794 62.300 0.032 0.000 1.049 10 V CB -0.574 31.258 31.823 0.014 0.000 0.662 10 V HN 0.520 nan 8.190 nan 0.000 0.455 11 I N 1.048 121.649 120.570 0.051 0.000 2.142 11 I HA -0.115 4.055 4.170 -0.000 0.000 0.240 11 I C 2.782 178.937 176.117 0.064 0.000 1.078 11 I CA 1.874 63.198 61.300 0.039 0.000 1.343 11 I CB -2.149 35.861 38.000 0.018 0.000 1.046 11 I HN 0.415 nan 8.210 nan 0.000 0.405 12 G N 1.690 110.539 108.800 0.081 0.000 2.491 12 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 12 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 12 G C 1.807 176.735 174.900 0.048 0.000 1.180 12 G CA 0.673 45.813 45.100 0.066 0.000 0.774 12 G HN 0.289 nan 8.290 nan 0.000 0.562 13 L N 1.350 122.619 121.223 0.076 0.000 1.989 13 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 13 L C 3.399 180.315 176.870 0.076 0.000 1.071 13 L CA 1.872 56.756 54.840 0.074 0.000 0.749 13 L CB -1.025 41.086 42.059 0.087 0.000 0.890 13 L HN 0.444 nan 8.230 nan 0.000 0.431 14 S N -0.939 114.837 115.700 0.126 0.000 2.365 14 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 14 S C 1.937 176.583 174.600 0.076 0.000 1.039 14 S CA 1.916 60.268 58.200 0.253 0.000 1.033 14 S CB -1.092 62.389 63.200 0.468 0.000 0.887 14 S HN 0.390 nan 8.310 nan 0.000 0.447 15 T N 2.989 117.543 114.554 0.000 0.000 2.652 15 T HA -0.014 4.336 4.350 -0.000 0.000 0.267 15 T C 2.281 176.927 174.700 -0.090 0.000 1.039 15 T CA 1.566 63.612 62.100 -0.090 0.000 1.153 15 T CB -0.990 67.839 68.868 -0.065 0.000 0.863 15 T HN 0.631 nan 8.240 nan 0.000 0.428 16 A N 1.453 124.236 122.820 -0.061 0.000 1.883 16 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 16 A C 2.269 179.826 177.584 -0.045 0.000 1.186 16 A CA 1.623 53.607 52.037 -0.089 0.000 0.624 16 A CB -0.986 17.948 19.000 -0.109 0.000 0.822 16 A HN 0.391 nan 8.150 nan 0.000 0.444 17 L N -0.235 120.991 121.223 0.005 0.000 1.990 17 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 17 L C 2.605 179.537 176.870 0.104 0.000 1.072 17 L CA 2.310 57.188 54.840 0.063 0.000 0.755 17 L CB -1.268 40.892 42.059 0.169 0.000 0.889 17 L HN 0.518 nan 8.230 nan 0.000 0.432 18 C N -0.442 118.886 119.300 0.046 0.000 2.401 18 C HA -0.201 4.259 4.460 -0.000 0.000 0.276 18 C C 2.772 177.737 174.990 -0.042 0.000 1.233 18 C CA 0.931 59.914 59.018 -0.058 0.000 1.753 18 C CB -0.943 26.587 27.740 -0.350 0.000 2.029 18 C HN 0.599 nan 8.230 nan 0.000 0.478 19 I N -0.001 120.529 120.570 -0.067 0.000 2.142 19 I HA -0.163 4.007 4.170 -0.000 0.000 0.240 19 I C 2.560 178.706 176.117 0.048 0.000 1.078 19 I CA 1.922 63.181 61.300 -0.068 0.000 1.343 19 I CB -1.905 35.912 38.000 -0.305 0.000 1.046 19 I HN 0.537 nan 8.210 nan 0.000 0.405 20 H N 1.432 120.463 119.070 -0.064 0.000 2.319 20 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 20 H C 2.073 177.438 175.328 0.062 0.000 1.092 20 H CA 2.088 58.127 56.048 -0.015 0.000 1.302 20 H CB 0.033 29.752 29.762 -0.072 0.000 1.373 20 H HN 0.394 nan 8.280 nan 0.000 0.497 21 E N 0.202 120.570 120.200 0.280 0.000 2.118 21 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 21 E C 2.471 179.124 176.600 0.088 0.000 0.992 21 E CA 0.944 57.486 56.400 0.236 0.000 0.804 21 E CB 0.019 29.854 29.700 0.224 0.000 0.741 21 E HN 0.362 nan 8.360 nan 0.000 0.458 22 R N -1.434 119.051 120.500 -0.025 0.000 2.223 22 R HA -0.031 4.309 4.340 -0.000 0.000 0.198 22 R C 0.656 176.702 176.300 -0.423 0.000 0.984 22 R CA 0.623 56.578 56.100 -0.242 0.000 1.018 22 R CB 0.355 30.418 30.300 -0.395 0.000 0.945 22 R HN 0.182 nan 8.270 nan 0.000 0.479 23 Y N -2.016 118.311 120.300 0.045 0.000 2.563 23 Y HA 0.134 4.684 4.550 -0.000 0.000 0.250 23 Y C 1.423 177.354 175.900 0.051 0.000 1.126 23 Y CA -0.540 57.606 58.100 0.076 0.000 1.231 23 Y CB -0.123 38.442 38.460 0.175 0.000 1.288 23 Y HN 0.140 nan 8.280 nan 0.000 0.537 24 H N -0.727 118.282 119.070 -0.101 0.000 2.265 24 H HA -0.187 4.369 4.556 -0.000 0.000 0.293 24 H C 1.247 176.528 175.328 -0.077 0.000 1.089 24 H CA 1.622 57.518 56.048 -0.253 0.000 1.244 24 H CB 0.174 29.590 29.762 -0.576 0.000 1.355 24 H HN 0.130 nan 8.280 nan 0.000 0.485 25 S N -0.100 115.533 115.700 -0.112 0.000 2.526 25 S HA 0.165 4.635 4.470 -0.000 0.000 0.247 25 S C 0.882 175.467 174.600 -0.026 0.000 1.076 25 S CA -0.159 57.941 58.200 -0.167 0.000 1.105 25 S CB 0.311 63.376 63.200 -0.224 0.000 0.793 25 S HN 0.342 nan 8.310 nan 0.000 0.458 26 V N 0.745 120.698 119.914 0.065 0.000 3.085 26 V HA 0.488 4.608 4.120 -0.000 0.000 0.245 26 V C 0.016 176.176 176.094 0.110 0.000 1.114 26 V CA 0.646 63.007 62.300 0.102 0.000 1.108 26 V CB 0.292 32.224 31.823 0.181 0.000 0.798 26 V HN 0.443 nan 8.190 nan 0.000 0.471 27 L N 0.162 121.465 121.223 0.134 0.000 2.346 27 L HA 0.497 4.837 4.340 -0.000 0.000 0.274 27 L C 0.805 177.724 176.870 0.081 0.000 1.007 27 L CA -0.665 54.236 54.840 0.101 0.000 0.818 27 L CB 1.845 43.975 42.059 0.120 0.000 1.284 27 L HN 0.100 nan 8.230 nan 0.000 0.424 28 Q N 2.175 122.006 119.800 0.052 0.000 1.896 28 Q HA -0.022 4.318 4.340 -0.000 0.000 0.205 28 Q C -0.674 175.385 176.000 0.098 0.000 0.978 28 Q CA 1.297 57.125 55.803 0.041 0.000 0.850 28 Q CB -1.273 27.478 28.738 0.022 0.000 0.908 28 Q HN 0.544 nan 8.270 nan 0.000 0.431 29 P HA -0.148 nan 4.420 nan 0.000 0.213 29 P C 0.107 177.489 177.300 0.136 0.000 1.176 29 P CA 0.480 63.642 63.100 0.104 0.000 0.919 29 P CB -0.099 31.639 31.700 0.065 0.000 0.791 30 L N 0.418 121.706 121.223 0.108 0.000 3.386 30 L HA -0.182 4.158 4.340 -0.000 0.000 0.594 30 L C -0.366 176.508 176.870 0.007 0.000 1.013 30 L CA 0.418 55.304 54.840 0.077 0.000 1.191 30 L CB -1.568 40.558 42.059 0.113 0.000 1.210 30 L HN 0.210 nan 8.230 nan 0.000 0.684 31 D N 4.279 124.687 120.400 0.013 0.000 2.373 31 D HA 0.424 5.064 4.640 -0.000 0.000 0.227 31 D C -0.567 175.715 176.300 -0.031 0.000 1.091 31 D CA -0.290 53.707 54.000 -0.005 0.000 0.840 31 D CB 1.157 41.963 40.800 0.011 0.000 1.060 31 D HN 0.243 nan 8.370 nan 0.000 0.502 32 V N 4.263 124.149 119.914 -0.046 0.000 2.483 32 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 32 V C 0.164 176.195 176.094 -0.105 0.000 1.035 32 V CA -0.573 61.675 62.300 -0.087 0.000 0.896 32 V CB 1.816 33.583 31.823 -0.093 0.000 0.986 32 V HN 0.467 nan 8.190 nan 0.000 0.447 33 K N 2.728 123.035 120.400 -0.155 0.000 2.508 33 K HA 0.813 5.133 4.320 -0.000 0.000 0.260 33 K C -1.838 174.617 176.600 -0.241 0.000 0.949 33 K CA -0.781 55.429 56.287 -0.129 0.000 0.834 33 K CB 2.884 35.326 32.500 -0.098 0.000 1.365 33 K HN 0.354 nan 8.250 nan 0.000 0.437 34 V N 2.547 122.371 119.914 -0.151 0.000 2.483 34 V HA 0.384 4.504 4.120 -0.000 0.000 0.297 34 V C -1.424 174.861 176.094 0.319 0.000 1.027 34 V CA -0.860 61.380 62.300 -0.098 0.000 0.855 34 V CB 1.014 32.649 31.823 -0.313 0.000 0.995 34 V HN 0.569 nan 8.190 nan 0.000 0.424 35 Y N 2.546 122.929 120.300 0.138 0.000 2.387 35 Y HA 0.874 5.424 4.550 -0.000 0.000 0.336 35 Y C 0.365 176.273 175.900 0.012 0.000 1.067 35 Y CA -1.512 56.683 58.100 0.158 0.000 1.114 35 Y CB 2.068 40.567 38.460 0.066 0.000 1.208 35 Y HN 0.775 nan 8.280 nan 0.000 0.458 36 A N 1.767 124.621 122.820 0.055 0.000 2.565 36 A HA 0.381 4.701 4.320 -0.000 0.000 0.298 36 A C -0.091 177.255 177.584 -0.396 0.000 1.062 36 A CA -0.618 51.229 52.037 -0.318 0.000 0.723 36 A CB 0.780 19.387 19.000 -0.654 0.000 1.282 36 A HN 0.659 nan 8.150 nan 0.000 0.400 37 D N 0.911 121.134 120.400 -0.294 0.000 2.323 37 D HA 0.017 4.657 4.640 -0.000 0.000 0.209 37 D C 0.445 176.579 176.300 -0.277 0.000 0.973 37 D CA 0.813 54.670 54.000 -0.238 0.000 0.874 37 D CB 0.202 40.863 40.800 -0.233 0.000 0.930 37 D HN 0.539 nan 8.370 nan 0.000 0.521 38 R N -0.858 119.420 120.500 -0.369 0.000 2.673 38 R HA 0.565 4.905 4.340 -0.000 0.000 0.281 38 R C -1.299 174.827 176.300 -0.289 0.000 0.991 38 R CA -0.709 55.260 56.100 -0.219 0.000 0.896 38 R CB 1.623 31.866 30.300 -0.094 0.000 1.201 38 R HN -0.109 nan 8.270 nan 0.000 0.457 39 F N -0.581 119.444 119.950 0.125 0.000 2.620 39 F HA 0.342 4.869 4.527 -0.000 0.000 0.320 39 F C 0.888 176.806 175.800 0.197 0.000 1.069 39 F CA -0.750 57.329 58.000 0.132 0.000 0.953 39 F CB 2.147 41.189 39.000 0.070 0.000 1.322 39 F HN 0.314 nan 8.300 nan 0.000 0.479 40 T N 3.111 117.855 114.554 0.318 0.000 2.906 40 T HA 0.112 4.462 4.350 -0.000 0.000 0.320 40 T C -1.604 173.192 174.700 0.160 0.000 1.088 40 T CA -0.989 61.213 62.100 0.170 0.000 1.120 40 T CB 0.566 69.479 68.868 0.076 0.000 1.000 40 T HN 0.410 nan 8.240 nan 0.000 0.550 41 P HA 0.148 nan 4.420 nan 0.000 0.258 41 P C 0.294 177.399 177.300 -0.324 0.000 1.403 41 P CA 0.227 63.191 63.100 -0.228 0.000 0.826 41 P CB -0.340 31.104 31.700 -0.426 0.000 1.414 42 F N 0.143 120.132 119.950 0.065 0.000 2.776 42 F HA 0.057 4.584 4.527 -0.000 0.000 0.300 42 F C 1.829 177.678 175.800 0.082 0.000 1.116 42 F CA 0.070 58.109 58.000 0.065 0.000 1.375 42 F CB -1.054 37.979 39.000 0.055 0.000 1.109 42 F HN -0.091 nan 8.300 nan 0.000 0.585 43 T N -3.006 111.680 114.554 0.219 0.000 2.766 43 T HA 0.068 4.418 4.350 -0.000 0.000 0.295 43 T C 1.483 176.289 174.700 0.177 0.000 1.024 43 T CA -0.073 62.154 62.100 0.212 0.000 1.018 43 T CB 1.064 70.028 68.868 0.161 0.000 1.002 43 T HN 0.051 nan 8.240 nan 0.000 0.532 44 T N 1.181 115.866 114.554 0.218 0.000 2.746 44 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 44 T C 2.208 176.928 174.700 0.033 0.000 1.039 44 T CA 1.852 64.019 62.100 0.111 0.000 1.142 44 T CB -0.977 67.924 68.868 0.055 0.000 0.866 44 T HN 0.810 nan 8.240 nan 0.000 0.444 45 T N 2.392 116.977 114.554 0.052 0.000 2.649 45 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 45 T C 1.639 176.331 174.700 -0.014 0.000 1.036 45 T CA 1.532 63.642 62.100 0.018 0.000 1.157 45 T CB -0.624 68.271 68.868 0.045 0.000 0.861 45 T HN 0.438 nan 8.240 nan 0.000 0.445 46 D N 0.485 120.880 120.400 -0.010 0.000 2.228 46 D HA -0.078 4.562 4.640 -0.000 0.000 0.203 46 D C 1.802 178.018 176.300 -0.139 0.000 0.988 46 D CA 0.915 54.872 54.000 -0.071 0.000 0.864 46 D CB -0.037 40.709 40.800 -0.090 0.000 0.928 46 D HN 0.316 nan 8.370 nan 0.000 0.469 47 V N 0.587 120.430 119.914 -0.118 0.000 3.650 47 V HA 0.155 4.275 4.120 -0.000 0.000 0.271 47 V C 1.108 177.130 176.094 -0.120 0.000 1.281 47 V CA -0.012 62.197 62.300 -0.151 0.000 1.120 47 V CB -0.173 31.589 31.823 -0.101 0.000 0.856 47 V HN 0.070 nan 8.190 nan 0.000 0.443 48 A N 0.628 123.385 122.820 -0.106 0.000 2.520 48 A HA 0.450 4.770 4.320 -0.000 0.000 0.235 48 A C 1.813 179.327 177.584 -0.116 0.000 1.065 48 A CA 0.614 52.582 52.037 -0.115 0.000 0.764 48 A CB 0.205 19.139 19.000 -0.110 0.000 1.002 48 A HN 0.575 nan 8.150 nan 0.000 0.502 49 A N 1.450 124.189 122.820 -0.136 0.000 2.076 49 A HA 0.297 4.617 4.320 -0.000 0.000 0.220 49 A C 2.020 179.523 177.584 -0.134 0.000 1.160 49 A CA 1.838 53.800 52.037 -0.125 0.000 0.653 49 A CB -1.012 17.837 19.000 -0.251 0.000 0.801 49 A HN 2.804 nan 8.150 nan 0.000 0.455 50 G N -2.603 106.111 108.800 -0.145 0.000 2.137 50 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.237 50 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.237 50 G C -0.138 174.690 174.900 -0.120 0.000 1.002 50 G CA 0.343 45.371 45.100 -0.119 0.000 0.702 50 G HN 1.146 nan 8.290 nan 0.000 0.515 51 L N -0.703 120.420 121.223 -0.167 0.000 2.334 51 L HA 0.867 5.207 4.340 -0.000 0.000 0.273 51 L C -0.274 176.535 176.870 -0.103 0.000 1.013 51 L CA -2.222 52.521 54.840 -0.162 0.000 0.816 51 L CB 1.200 43.069 42.059 -0.317 0.000 1.278 51 L HN 0.201 nan 8.230 nan 0.000 0.431 52 W N 5.996 127.188 121.300 -0.181 0.000 2.387 52 W HA 0.564 5.224 4.660 -0.000 0.000 0.310 52 W C -0.595 175.758 176.519 -0.276 0.000 1.181 52 W CA 0.072 57.339 57.345 -0.130 0.000 1.333 52 W CB 0.319 29.797 29.460 0.030 0.000 1.286 52 W HN 0.682 nan 8.180 nan 0.000 0.455 53 Q N 8.142 127.508 119.800 -0.723 0.000 2.597 53 Q HA 0.191 4.531 4.340 -0.000 0.000 0.227 53 Q C -2.671 172.790 176.000 -0.898 0.000 0.803 53 Q CA -1.299 53.968 55.803 -0.894 0.000 1.030 53 Q CB 1.503 29.910 28.738 -0.553 0.000 1.559 53 Q HN 0.144 nan 8.270 nan 0.000 0.481 54 P HA 0.096 nan 4.420 nan 0.000 0.274 54 P C -0.653 176.539 177.300 -0.181 0.000 1.246 54 P CA -0.087 62.572 63.100 -0.736 0.000 0.795 54 P CB 0.406 31.656 31.700 -0.751 0.000 1.006 55 Y N -0.417 119.977 120.300 0.156 0.000 2.379 55 Y HA -0.048 4.502 4.550 -0.000 0.000 0.354 55 Y C 2.457 178.677 175.900 0.534 0.000 1.269 55 Y CA 0.419 58.704 58.100 0.308 0.000 1.532 55 Y CB -1.278 37.330 38.460 0.247 0.000 1.371 55 Y HN 0.399 nan 8.280 nan 0.000 0.666 56 T N -2.617 112.306 114.554 0.615 0.000 2.812 56 T HA -0.024 4.326 4.350 -0.000 0.000 0.264 56 T C 0.697 175.595 174.700 0.330 0.000 1.042 56 T CA 0.700 63.096 62.100 0.495 0.000 1.140 56 T CB -0.745 68.325 68.868 0.338 0.000 0.870 56 T HN 0.514 nan 8.240 nan 0.000 0.445 57 S N 1.231 117.098 115.700 0.279 0.000 2.593 57 S HA 0.301 4.771 4.470 -0.000 0.000 0.269 57 S C -0.156 174.576 174.600 0.220 0.000 1.334 57 S CA -0.938 57.370 58.200 0.180 0.000 1.015 57 S CB 1.024 64.278 63.200 0.090 0.000 0.912 57 S HN 0.528 nan 8.310 nan 0.000 0.541 58 E N 2.019 122.254 120.200 0.058 0.000 2.383 58 E HA 0.241 4.591 4.350 -0.000 0.000 0.264 58 E C -1.974 174.536 176.600 -0.151 0.000 1.050 58 E CA -1.896 54.424 56.400 -0.134 0.000 0.896 58 E CB 0.348 29.936 29.700 -0.186 0.000 0.982 58 E HN 0.477 nan 8.360 nan 0.000 0.424 59 P HA 0.020 nan 4.420 nan 0.000 0.272 59 P C -0.274 176.942 177.300 -0.140 0.000 1.230 59 P CA -0.107 62.880 63.100 -0.188 0.000 0.788 59 P CB 1.378 32.893 31.700 -0.309 0.000 0.949 60 S N 0.144 115.805 115.700 -0.066 0.000 2.325 60 S HA -0.064 4.406 4.470 -0.000 0.000 0.214 60 S C 1.103 175.650 174.600 -0.087 0.000 1.031 60 S CA 0.514 58.681 58.200 -0.056 0.000 0.972 60 S CB -0.603 62.590 63.200 -0.011 0.000 0.908 60 S HN 0.649 nan 8.310 nan 0.000 0.453 61 N N 2.911 121.561 118.700 -0.083 0.000 2.468 61 N HA 0.046 4.786 4.740 -0.000 0.000 0.265 61 N C -1.973 173.413 175.510 -0.207 0.000 1.199 61 N CA -1.342 51.629 53.050 -0.133 0.000 0.928 61 N CB 1.319 39.727 38.487 -0.131 0.000 1.059 61 N HN 0.080 nan 8.380 nan 0.000 0.467 62 P HA -0.100 nan 4.420 nan 0.000 0.226 62 P C 0.421 177.531 177.300 -0.316 0.000 1.153 62 P CA 1.158 64.112 63.100 -0.244 0.000 0.777 62 P CB 0.411 31.999 31.700 -0.188 0.000 0.794 63 Q N -0.138 119.396 119.800 -0.444 0.000 2.435 63 Q HA -0.059 4.281 4.340 -0.000 0.000 0.207 63 Q C 2.013 177.407 176.000 -1.011 0.000 0.956 63 Q CA 0.598 55.954 55.803 -0.745 0.000 0.917 63 Q CB -0.173 27.988 28.738 -0.962 0.000 0.997 63 Q HN 0.447 nan 8.270 nan 0.000 0.497 64 E N 1.426 121.260 120.200 -0.610 0.000 2.012 64 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 64 E C 2.120 178.670 176.600 -0.083 0.000 1.007 64 E CA 1.132 57.394 56.400 -0.230 0.000 0.816 64 E CB -0.250 29.372 29.700 -0.130 0.000 0.762 64 E HN 0.372 nan 8.360 nan 0.000 0.451 65 A N 1.879 124.641 122.820 -0.097 0.000 2.023 65 A HA -0.297 4.023 4.320 -0.000 0.000 0.223 65 A C 1.826 179.491 177.584 0.136 0.000 1.180 65 A CA 2.035 54.149 52.037 0.127 0.000 0.659 65 A CB -0.619 18.363 19.000 -0.031 0.000 0.817 65 A HN 0.180 nan 8.150 nan 0.000 0.466 66 N N -1.306 117.369 118.700 -0.041 0.000 2.173 66 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 66 N C 1.451 177.092 175.510 0.219 0.000 1.025 66 N CA 1.241 54.314 53.050 0.038 0.000 0.852 66 N CB -0.503 37.949 38.487 -0.059 0.000 0.998 66 N HN 0.688 nan 8.380 nan 0.000 0.427 67 W N 2.388 123.761 121.300 0.122 0.000 2.321 67 W HA -0.054 4.606 4.660 -0.000 0.000 0.306 67 W C 1.961 178.604 176.519 0.206 0.000 1.217 67 W CA 0.590 58.015 57.345 0.133 0.000 1.257 67 W CB -1.323 28.201 29.460 0.105 0.000 1.145 67 W HN 0.151 nan 8.180 nan 0.000 0.509 68 N N 0.060 119.026 118.700 0.444 0.000 2.058 68 N HA -0.202 4.537 4.740 -0.000 0.000 0.191 68 N C 1.739 177.615 175.510 0.610 0.000 1.037 68 N CA 1.810 55.136 53.050 0.460 0.000 0.848 68 N CB -1.046 37.620 38.487 0.300 0.000 1.021 68 N HN 0.312 nan 8.380 nan 0.000 0.422 69 Q N 0.860 120.925 119.800 0.442 0.000 2.030 69 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 69 Q C 1.944 178.154 176.000 0.349 0.000 0.986 69 Q CA 1.698 57.711 55.803 0.350 0.000 0.843 69 Q CB 0.002 28.880 28.738 0.234 0.000 0.904 69 Q HN 0.472 nan 8.270 nan 0.000 0.420 70 Q N -0.796 119.209 119.800 0.342 0.000 2.112 70 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 70 Q C 2.153 178.391 176.000 0.397 0.000 0.987 70 Q CA 1.865 57.872 55.803 0.341 0.000 0.858 70 Q CB -0.360 28.583 28.738 0.342 0.000 0.905 70 Q HN 0.379 nan 8.270 nan 0.000 0.420 71 T N 1.113 115.936 114.554 0.448 0.000 2.684 71 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 71 T C 1.383 176.313 174.700 0.383 0.000 1.036 71 T CA 1.269 63.639 62.100 0.449 0.000 1.148 71 T CB -0.417 68.747 68.868 0.493 0.000 0.863 71 T HN 0.257 nan 8.240 nan 0.000 0.436 72 F N 2.638 122.688 119.950 0.168 0.000 2.216 72 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 72 F C 2.031 177.720 175.800 -0.184 0.000 1.085 72 F CA 1.016 58.821 58.000 -0.326 0.000 1.326 72 F CB -0.251 38.294 39.000 -0.758 0.000 1.027 72 F HN 0.097 nan 8.300 nan 0.000 0.497 73 N N -0.661 118.114 118.700 0.125 0.000 2.171 73 N HA -0.216 4.524 4.740 -0.000 0.000 0.184 73 N C 1.766 177.240 175.510 -0.060 0.000 1.021 73 N CA 1.430 54.493 53.050 0.021 0.000 0.854 73 N CB -1.134 37.427 38.487 0.123 0.000 0.994 73 N HN 0.437 nan 8.380 nan 0.000 0.426 74 Y N 2.070 122.305 120.300 -0.109 0.000 2.128 74 Y HA -0.114 4.436 4.550 -0.000 0.000 0.284 74 Y C 2.105 177.885 175.900 -0.202 0.000 1.154 74 Y CA 1.363 59.343 58.100 -0.201 0.000 1.149 74 Y CB -0.548 37.705 38.460 -0.344 0.000 0.976 74 Y HN -0.045 nan 8.280 nan 0.000 0.505 75 L N -0.480 120.616 121.223 -0.212 0.000 1.994 75 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 75 L C 2.672 179.277 176.870 -0.441 0.000 1.071 75 L CA 1.505 56.111 54.840 -0.391 0.000 0.745 75 L CB -0.921 40.924 42.059 -0.357 0.000 0.892 75 L HN 0.315 nan 8.230 nan 0.000 0.431 76 L N 0.201 121.073 121.223 -0.586 0.000 2.051 76 L HA -0.305 4.035 4.340 -0.000 0.000 0.214 76 L C 2.952 179.606 176.870 -0.359 0.000 1.076 76 L CA 2.125 56.646 54.840 -0.533 0.000 0.758 76 L CB -0.355 41.375 42.059 -0.548 0.000 0.890 76 L HN 0.525 nan 8.230 nan 0.000 0.433 77 S N -1.621 113.861 115.700 -0.364 0.000 2.402 77 S HA -0.297 4.173 4.470 -0.000 0.000 0.233 77 S C 1.589 175.919 174.600 -0.451 0.000 1.030 77 S CA 1.765 59.737 58.200 -0.380 0.000 1.003 77 S CB -0.762 62.164 63.200 -0.457 0.000 0.813 77 S HN 0.624 nan 8.310 nan 0.000 0.477 78 H N 0.459 119.294 119.070 -0.392 0.000 2.470 78 H HA 0.316 4.872 4.556 -0.000 0.000 0.289 78 H C 0.316 175.477 175.328 -0.279 0.000 1.033 78 H CA 0.528 56.360 56.048 -0.360 0.000 1.331 78 H CB -0.044 29.421 29.762 -0.495 0.000 1.414 78 H HN 0.315 nan 8.280 nan 0.000 0.545 79 I N 1.463 121.928 120.570 -0.175 0.000 2.671 79 I HA 0.009 4.179 4.170 -0.000 0.000 0.285 79 I C 1.340 177.379 176.117 -0.129 0.000 1.148 79 I CA 1.155 62.360 61.300 -0.159 0.000 1.386 79 I CB -0.021 37.868 38.000 -0.185 0.000 1.406 79 I HN 0.628 nan 8.210 nan 0.000 0.540 80 G N 4.661 113.401 108.800 -0.100 0.000 3.211 80 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.202 80 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.202 80 G C 0.398 175.260 174.900 -0.062 0.000 1.035 80 G CA 0.151 45.204 45.100 -0.078 0.000 0.846 80 G HN 0.639 nan 8.290 nan 0.000 0.464 81 S N 1.343 117.004 115.700 -0.065 0.000 2.603 81 S HA 0.567 5.037 4.470 -0.000 0.000 0.268 81 S C -0.512 174.064 174.600 -0.040 0.000 1.317 81 S CA -0.033 58.142 58.200 -0.041 0.000 1.012 81 S CB 1.657 64.842 63.200 -0.025 0.000 0.926 81 S HN 0.014 nan 8.310 nan 0.000 0.539 82 P HA 0.047 nan 4.420 nan 0.000 0.219 82 P C 0.664 177.950 177.300 -0.024 0.000 1.150 82 P CA 0.837 63.926 63.100 -0.018 0.000 0.814 82 P CB 0.003 31.703 31.700 0.000 0.000 0.787 83 N N -0.446 118.243 118.700 -0.017 0.000 2.467 83 N HA 0.029 4.769 4.740 -0.000 0.000 0.184 83 N C 1.559 176.991 175.510 -0.131 0.000 1.106 83 N CA 0.681 53.715 53.050 -0.027 0.000 0.892 83 N CB -0.274 38.243 38.487 0.050 0.000 0.969 83 N HN 0.050 nan 8.380 nan 0.000 0.454 84 A N 1.412 124.141 122.820 -0.152 0.000 1.927 84 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 84 A C 2.306 179.747 177.584 -0.239 0.000 1.185 84 A CA 2.089 53.983 52.037 -0.237 0.000 0.639 84 A CB -0.581 18.309 19.000 -0.183 0.000 0.820 84 A HN 0.328 nan 8.150 nan 0.000 0.451 85 A N -0.784 121.945 122.820 -0.152 0.000 2.123 85 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 85 A C 1.747 179.259 177.584 -0.120 0.000 1.152 85 A CA 1.062 53.019 52.037 -0.132 0.000 0.728 85 A CB -0.403 18.546 19.000 -0.085 0.000 0.814 85 A HN 0.543 nan 8.150 nan 0.000 0.464 86 N N -0.099 118.538 118.700 -0.105 0.000 2.396 86 N HA -0.035 4.705 4.740 -0.000 0.000 0.180 86 N C 1.446 176.886 175.510 -0.117 0.000 1.028 86 N CA 1.076 54.102 53.050 -0.041 0.000 0.893 86 N CB -0.272 38.241 38.487 0.045 0.000 0.967 86 N HN 0.535 nan 8.380 nan 0.000 0.440 87 M N -0.868 118.494 119.600 -0.396 0.000 2.558 87 M HA 0.101 4.581 4.480 -0.000 0.000 0.255 87 M C 0.854 176.965 176.300 -0.315 0.000 1.113 87 M CA 0.544 55.420 55.300 -0.705 0.000 1.097 87 M CB 0.322 32.255 32.600 -1.110 0.000 1.426 87 M HN 0.201 nan 8.290 nan 0.000 0.488 88 G N 1.457 110.117 108.800 -0.234 0.000 2.138 88 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.193 88 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.193 88 G C -0.206 174.559 174.900 -0.226 0.000 0.998 88 G CA -0.495 44.505 45.100 -0.165 0.000 0.668 88 G HN 0.354 nan 8.290 nan 0.000 0.516 89 L N 1.330 122.385 121.223 -0.279 0.000 2.322 89 L HA 0.837 5.177 4.340 -0.000 0.000 0.279 89 L C 0.632 177.389 176.870 -0.188 0.000 1.036 89 L CA 0.159 54.839 54.840 -0.268 0.000 0.807 89 L CB 2.011 43.862 42.059 -0.347 0.000 1.226 89 L HN 0.523 nan 8.230 nan 0.000 0.433 90 T N 0.664 115.127 114.554 -0.152 0.000 2.893 90 T HA 0.397 4.747 4.350 -0.000 0.000 0.337 90 T C -2.999 171.655 174.700 -0.078 0.000 1.587 90 T CA -1.427 60.608 62.100 -0.108 0.000 1.066 90 T CB 1.874 70.697 68.868 -0.075 0.000 1.414 90 T HN 0.112 nan 8.240 nan 0.000 0.488 91 P HA 0.593 nan 4.420 nan 0.000 0.278 91 P C -0.971 176.337 177.300 0.014 0.000 1.238 91 P CA -0.481 62.603 63.100 -0.026 0.000 0.794 91 P CB 0.938 32.622 31.700 -0.028 0.000 0.955 92 V N 0.598 120.550 119.914 0.063 0.000 3.012 92 V HA 0.538 4.658 4.120 -0.000 0.000 0.307 92 V C -0.393 175.758 176.094 0.095 0.000 1.166 92 V CA -0.668 61.687 62.300 0.091 0.000 0.974 92 V CB 2.143 34.087 31.823 0.201 0.000 1.040 92 V HN 0.352 nan 8.190 nan 0.000 0.428 93 S N 0.497 116.152 115.700 -0.075 0.000 2.648 93 S HA 1.021 5.491 4.470 -0.000 0.000 0.305 93 S C 0.186 174.163 174.600 -1.038 0.000 1.094 93 S CA -0.005 57.972 58.200 -0.371 0.000 0.983 93 S CB 1.977 65.052 63.200 -0.209 0.000 1.101 93 S HN 1.596 nan 8.310 nan 0.000 0.514 94 G N 0.163 107.834 108.800 -1.882 0.000 2.342 94 G HA2 0.501 4.461 3.960 -0.000 0.000 0.297 94 G HA3 0.501 4.461 3.960 -0.000 0.000 0.297 94 G C -2.417 171.423 174.900 -1.766 0.000 1.313 94 G CA -0.715 42.980 45.100 -2.342 0.000 0.830 94 G HN 0.472 nan 8.290 nan 0.000 0.506 95 Y N 0.070 119.998 120.300 -0.621 0.000 2.496 95 Y HA 0.644 5.194 4.550 -0.000 0.000 0.331 95 Y C 0.527 176.465 175.900 0.063 0.000 1.140 95 Y CA -0.980 57.034 58.100 -0.142 0.000 1.166 95 Y CB 1.974 40.314 38.460 -0.199 0.000 1.249 95 Y HN 0.278 nan 8.280 nan 0.000 0.479 96 N N 2.526 121.315 118.700 0.148 0.000 2.504 96 N HA 0.392 5.132 4.740 -0.000 0.000 0.280 96 N C -1.628 173.627 175.510 -0.426 0.000 1.052 96 N CA -0.348 52.663 53.050 -0.066 0.000 0.887 96 N CB 1.650 40.172 38.487 0.058 0.000 1.323 96 N HN 0.485 nan 8.380 nan 0.000 0.509 97 L N 2.214 123.073 121.223 -0.607 0.000 2.360 97 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 97 L C -0.707 175.748 176.870 -0.692 0.000 1.057 97 L CA -0.522 53.942 54.840 -0.626 0.000 0.803 97 L CB 0.669 42.131 42.059 -0.995 0.000 1.207 97 L HN 0.314 nan 8.230 nan 0.000 0.445 98 F N -0.321 119.713 119.950 0.141 0.000 2.662 98 F HA 0.458 4.985 4.527 -0.000 0.000 0.312 98 F C 0.778 176.753 175.800 0.292 0.000 1.113 98 F CA -0.839 57.285 58.000 0.207 0.000 0.951 98 F CB 1.740 40.731 39.000 -0.014 0.000 1.344 98 F HN 0.258 nan 8.300 nan 0.000 0.462 99 R N -0.033 120.708 120.500 0.401 0.000 2.265 99 R HA 0.136 4.476 4.340 -0.000 0.000 0.194 99 R C -0.441 175.951 176.300 0.153 0.000 0.931 99 R CA 0.414 56.630 56.100 0.193 0.000 1.032 99 R CB 0.414 30.747 30.300 0.055 0.000 0.980 99 R HN 0.779 nan 8.270 nan 0.000 0.497 100 E N -0.366 119.917 120.200 0.138 0.000 2.416 100 E HA 0.609 4.959 4.350 -0.000 0.000 0.273 100 E C -1.362 175.205 176.600 -0.056 0.000 0.935 100 E CA -1.015 55.420 56.400 0.057 0.000 0.784 100 E CB 1.406 31.104 29.700 -0.003 0.000 1.301 100 E HN -0.074 nan 8.360 nan 0.000 0.454 101 A N 0.902 123.684 122.820 -0.062 0.000 2.386 101 A HA 0.544 4.864 4.320 -0.000 0.000 0.246 101 A C -0.301 176.868 177.584 -0.692 0.000 1.089 101 A CA -0.298 51.451 52.037 -0.479 0.000 0.790 101 A CB 0.553 19.566 19.000 0.022 0.000 1.042 101 A HN 0.378 nan 8.150 nan 0.000 0.497 102 V N 1.533 120.800 119.914 -1.078 0.000 3.077 102 V HA 0.375 4.495 4.120 -0.000 0.000 0.299 102 V C -2.549 173.330 176.094 -0.359 0.000 1.276 102 V CA -1.105 60.785 62.300 -0.683 0.000 0.993 102 V CB 2.152 33.334 31.823 -1.069 0.000 1.076 102 V HN 0.914 nan 8.190 nan 0.000 0.434 103 P HA 0.160 nan 4.420 nan 0.000 0.266 103 P C -0.815 176.462 177.300 -0.038 0.000 1.195 103 P CA -0.100 62.948 63.100 -0.086 0.000 0.768 103 P CB 0.385 32.025 31.700 -0.099 0.000 0.838 104 D N 3.470 123.785 120.400 -0.142 0.000 2.443 104 D HA 0.087 4.727 4.640 -0.000 0.000 0.239 104 D C -1.748 174.157 176.300 -0.659 0.000 1.136 104 D CA -0.730 52.981 54.000 -0.481 0.000 0.879 104 D CB -0.547 39.950 40.800 -0.505 0.000 1.195 104 D HN 0.324 nan 8.370 nan 0.000 0.443 105 P HA -0.012 nan 4.420 nan 0.000 0.274 105 P C 0.496 177.204 177.300 -0.986 0.000 1.231 105 P CA -0.301 62.086 63.100 -1.187 0.000 0.790 105 P CB 0.375 30.564 31.700 -2.517 0.000 0.951 106 Y N 1.066 120.989 120.300 -0.628 0.000 2.333 106 Y HA -0.115 4.435 4.550 -0.000 0.000 0.290 106 Y C 1.900 177.629 175.900 -0.285 0.000 1.144 106 Y CA 0.539 58.423 58.100 -0.359 0.000 1.228 106 Y CB -1.416 36.961 38.460 -0.139 0.000 0.985 106 Y HN 0.408 nan 8.280 nan 0.000 0.542 107 W N 3.653 124.516 121.300 -0.727 0.000 3.204 107 W HA 0.141 4.801 4.660 -0.000 0.000 0.249 107 W C 1.506 177.773 176.519 -0.420 0.000 1.322 107 W CA 0.336 57.365 57.345 -0.526 0.000 1.593 107 W CB -0.576 28.555 29.460 -0.548 0.000 1.122 107 W HN 0.309 nan 8.180 nan 0.000 0.710 108 K N 1.403 121.360 120.400 -0.738 0.000 2.144 108 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 108 K C 0.913 177.257 176.600 -0.427 0.000 1.047 108 K CA 2.371 58.048 56.287 -1.017 0.000 0.927 108 K CB -0.589 30.999 32.500 -1.519 0.000 0.716 108 K HN -0.075 nan 8.250 nan 0.000 0.454 109 D N 0.079 120.320 120.400 -0.264 0.000 2.339 109 D HA 0.073 4.713 4.640 -0.000 0.000 0.217 109 D C 1.685 177.921 176.300 -0.107 0.000 1.050 109 D CA 0.578 54.497 54.000 -0.135 0.000 0.856 109 D CB 0.200 40.940 40.800 -0.099 0.000 0.922 109 D HN 0.446 nan 8.370 nan 0.000 0.518 110 M N 0.342 119.864 119.600 -0.129 0.000 2.394 110 M HA 0.041 4.521 4.480 -0.000 0.000 0.266 110 M C 1.282 177.182 176.300 -0.667 0.000 1.098 110 M CA 0.441 55.558 55.300 -0.305 0.000 1.149 110 M CB -0.103 32.346 32.600 -0.250 0.000 1.369 110 M HN -0.199 nan 8.290 nan 0.000 0.450 111 V N 0.312 119.983 119.914 -0.404 0.000 3.083 111 V HA 0.362 4.482 4.120 -0.000 0.000 0.306 111 V C 0.113 176.168 176.094 -0.066 0.000 1.077 111 V CA -1.096 60.972 62.300 -0.386 0.000 1.073 111 V CB 0.735 32.567 31.823 0.016 0.000 1.081 111 V HN 0.198 nan 8.190 nan 0.000 0.474 112 L N 3.036 124.298 121.223 0.066 0.000 2.319 112 L HA 0.550 4.889 4.340 -0.000 0.000 0.280 112 L C 1.436 178.404 176.870 0.164 0.000 1.099 112 L CA 0.507 55.424 54.840 0.129 0.000 0.828 112 L CB 0.572 42.724 42.059 0.155 0.000 1.150 112 L HN 1.228 nan 8.230 nan 0.000 0.442 113 G N 2.939 111.834 108.800 0.159 0.000 2.179 113 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 113 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 113 G C 0.110 175.158 174.900 0.247 0.000 1.010 113 G CA -0.116 45.096 45.100 0.186 0.000 0.736 113 G HN 0.529 nan 8.290 nan 0.000 0.513 114 F N 1.736 121.748 119.950 0.103 0.000 2.629 114 F HA 0.461 4.988 4.527 -0.000 0.000 0.369 114 F C 1.051 176.911 175.800 0.100 0.000 1.125 114 F CA 0.735 58.797 58.000 0.103 0.000 1.330 114 F CB 0.482 39.478 39.000 -0.006 0.000 1.071 114 F HN 0.651 nan 8.300 nan 0.000 0.595 115 R N 3.481 123.705 120.500 -0.461 0.000 2.709 115 R HA 0.390 4.730 4.340 -0.000 0.000 0.270 115 R C -1.816 174.311 176.300 -0.288 0.000 1.038 115 R CA -1.329 54.648 56.100 -0.205 0.000 0.872 115 R CB 0.913 31.198 30.300 -0.025 0.000 1.259 115 R HN 0.474 nan 8.270 nan 0.000 0.473 116 K N 1.681 122.047 120.400 -0.057 0.000 2.218 116 K HA 0.317 4.637 4.320 -0.000 0.000 0.276 116 K C -0.175 176.448 176.600 0.037 0.000 1.022 116 K CA -0.517 55.809 56.287 0.065 0.000 0.946 116 K CB 0.747 33.309 32.500 0.103 0.000 1.000 116 K HN 0.319 nan 8.250 nan 0.000 0.468 117 L N 1.718 122.985 121.223 0.074 0.000 2.436 117 L HA 0.154 4.494 4.340 -0.000 0.000 0.265 117 L C 1.143 178.023 176.870 0.017 0.000 1.168 117 L CA -0.459 54.434 54.840 0.088 0.000 0.815 117 L CB 0.731 42.898 42.059 0.180 0.000 1.109 117 L HN 0.768 nan 8.230 nan 0.000 0.462 118 T N -1.343 113.227 114.554 0.027 0.000 2.847 118 T HA 0.296 4.646 4.350 -0.000 0.000 0.279 118 T C -1.923 172.797 174.700 0.034 0.000 0.984 118 T CA -1.671 60.435 62.100 0.010 0.000 0.988 118 T CB 1.507 70.377 68.868 0.004 0.000 1.040 118 T HN 0.340 nan 8.240 nan 0.000 0.528 119 P HA 0.011 nan 4.420 nan 0.000 0.215 119 P C 1.775 179.100 177.300 0.043 0.000 1.157 119 P CA 0.935 64.056 63.100 0.034 0.000 0.863 119 P CB 0.054 31.765 31.700 0.020 0.000 0.787 120 R N 0.020 120.535 120.500 0.025 0.000 2.103 120 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 120 R C 2.229 178.542 176.300 0.022 0.000 1.142 120 R CA 1.494 57.602 56.100 0.013 0.000 0.960 120 R CB -0.591 29.709 30.300 0.000 0.000 0.858 120 R HN 0.380 nan 8.270 nan 0.000 0.439 121 E N 0.564 120.799 120.200 0.058 0.000 2.031 121 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 121 E C 2.120 178.832 176.600 0.186 0.000 0.994 121 E CA 1.028 57.498 56.400 0.116 0.000 0.800 121 E CB -0.159 29.656 29.700 0.191 0.000 0.752 121 E HN 0.295 nan 8.360 nan 0.000 0.447 122 L N 1.401 122.749 121.223 0.208 0.000 2.187 122 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 122 L C 1.791 178.794 176.870 0.222 0.000 1.100 122 L CA 0.733 55.743 54.840 0.283 0.000 0.765 122 L CB -0.295 41.864 42.059 0.166 0.000 0.904 122 L HN 0.067 nan 8.230 nan 0.000 0.437 123 D N -0.268 120.186 120.400 0.091 0.000 2.264 123 D HA -0.164 4.476 4.640 -0.000 0.000 0.208 123 D C 2.181 178.452 176.300 -0.049 0.000 0.966 123 D CA 1.084 55.104 54.000 0.033 0.000 0.864 123 D CB -0.047 40.755 40.800 0.003 0.000 0.933 123 D HN 0.379 nan 8.370 nan 0.000 0.499 124 M N -0.688 118.806 119.600 -0.177 0.000 2.446 124 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 124 M C -0.189 175.716 176.300 -0.658 0.000 1.066 124 M CA 0.969 55.940 55.300 -0.549 0.000 1.087 124 M CB 0.068 32.059 32.600 -1.014 0.000 1.406 124 M HN -0.122 nan 8.290 nan 0.000 0.459 125 F N -2.130 117.804 119.950 -0.028 0.000 2.931 125 F HA 0.344 4.871 4.527 -0.000 0.000 0.375 125 F C -2.179 173.689 175.800 0.115 0.000 1.243 125 F CA -1.851 56.167 58.000 0.029 0.000 1.206 125 F CB 0.255 39.254 39.000 -0.002 0.000 1.643 125 F HN -0.214 nan 8.300 nan 0.000 0.593 126 P HA -0.107 nan 4.420 nan 0.000 0.222 126 P C 1.132 178.509 177.300 0.129 0.000 1.147 126 P CA 1.241 64.430 63.100 0.148 0.000 0.790 126 P CB 0.348 32.096 31.700 0.080 0.000 0.780 127 D N -2.333 118.172 120.400 0.175 0.000 2.312 127 D HA -0.049 4.591 4.640 -0.000 0.000 0.211 127 D C 0.324 176.442 176.300 -0.303 0.000 0.964 127 D CA 0.895 54.867 54.000 -0.047 0.000 0.877 127 D CB -0.057 40.683 40.800 -0.100 0.000 0.924 127 D HN 0.223 nan 8.370 nan 0.000 0.515 128 Y N -0.360 119.985 120.300 0.075 0.000 2.403 128 Y HA 0.350 4.900 4.550 -0.000 0.000 0.323 128 Y C 1.710 177.664 175.900 0.091 0.000 1.226 128 Y CA -0.555 57.584 58.100 0.065 0.000 1.235 128 Y CB 1.096 39.559 38.460 0.004 0.000 1.248 128 Y HN -0.349 nan 8.280 nan 0.000 0.489 129 R N 0.091 120.753 120.500 0.269 0.000 2.316 129 R HA 0.161 4.501 4.340 -0.000 0.000 0.201 129 R C -1.078 175.371 176.300 0.247 0.000 0.888 129 R CA 0.103 56.331 56.100 0.213 0.000 1.041 129 R CB 0.800 31.193 30.300 0.154 0.000 1.115 129 R HN 0.598 nan 8.270 nan 0.000 0.559 130 Y N -0.360 120.054 120.300 0.190 0.000 2.592 130 Y HA 0.541 5.091 4.550 -0.000 0.000 0.334 130 Y C -0.848 175.185 175.900 0.221 0.000 1.136 130 Y CA -0.744 57.463 58.100 0.178 0.000 1.042 130 Y CB 2.057 40.602 38.460 0.141 0.000 1.325 130 Y HN 0.085 nan 8.280 nan 0.000 0.457 131 G N 1.260 110.293 108.800 0.388 0.000 2.342 131 G HA2 0.423 4.383 3.960 -0.000 0.000 0.297 131 G HA3 0.423 4.383 3.960 -0.000 0.000 0.297 131 G C -2.382 172.735 174.900 0.361 0.000 1.313 131 G CA -0.869 44.463 45.100 0.387 0.000 0.830 131 G HN 0.494 nan 8.290 nan 0.000 0.506 132 W N -1.168 120.317 121.300 0.308 0.000 2.929 132 W HA 0.837 5.497 4.660 -0.000 0.000 0.345 132 W C -1.259 175.284 176.519 0.040 0.000 1.151 132 W CA -1.702 55.673 57.345 0.050 0.000 1.111 132 W CB 1.519 30.963 29.460 -0.027 0.000 1.449 132 W HN 0.484 nan 8.180 nan 0.000 0.572 133 F N 2.196 122.120 119.950 -0.045 0.000 2.581 133 F HA 0.516 5.043 4.527 -0.000 0.000 0.311 133 F C -0.866 174.842 175.800 -0.153 0.000 1.113 133 F CA -0.700 57.208 58.000 -0.153 0.000 0.935 133 F CB 1.393 40.271 39.000 -0.203 0.000 1.232 133 F HN 0.532 nan 8.300 nan 0.000 0.445 134 N N 0.932 119.241 118.700 -0.651 0.000 3.322 134 N HA 0.445 5.185 4.740 -0.000 0.000 0.233 134 N C -1.962 173.368 175.510 -0.300 0.000 1.399 134 N CA -1.055 51.917 53.050 -0.130 0.000 0.894 134 N CB 1.938 40.572 38.487 0.245 0.000 1.440 134 N HN 0.534 nan 8.380 nan 0.000 0.503 135 T N -0.999 113.562 114.554 0.012 0.000 2.918 135 T HA 0.773 5.123 4.350 -0.000 0.000 0.286 135 T C -0.599 174.208 174.700 0.178 0.000 1.026 135 T CA -0.010 62.120 62.100 0.049 0.000 1.031 135 T CB 1.369 70.282 68.868 0.075 0.000 1.046 135 T HN 0.736 nan 8.240 nan 0.000 0.479 136 S N 2.503 118.336 115.700 0.222 0.000 3.287 136 S HA 0.751 5.221 4.470 -0.000 0.000 0.324 136 S C -1.914 172.783 174.600 0.161 0.000 1.205 136 S CA -0.797 57.561 58.200 0.264 0.000 1.020 136 S CB 0.392 63.759 63.200 0.278 0.000 1.398 136 S HN 0.755 nan 8.310 nan 0.000 0.679 137 L N 1.572 122.878 121.223 0.139 0.000 2.388 137 L HA 0.642 4.982 4.340 -0.000 0.000 0.264 137 L C -1.002 175.880 176.870 0.019 0.000 0.998 137 L CA -0.755 54.092 54.840 0.010 0.000 0.817 137 L CB 1.881 43.862 42.059 -0.129 0.000 1.338 137 L HN 0.576 nan 8.230 nan 0.000 0.414 138 I N 3.082 123.631 120.570 -0.036 0.000 2.359 138 I HA 0.322 4.492 4.170 -0.000 0.000 0.294 138 I C -1.002 175.048 176.117 -0.112 0.000 0.987 138 I CA -0.589 60.679 61.300 -0.054 0.000 1.225 138 I CB 1.980 39.949 38.000 -0.052 0.000 1.366 138 I HN 0.282 nan 8.210 nan 0.000 0.466 139 L N 7.422 128.572 121.223 -0.121 0.000 2.427 139 L HA 0.370 4.710 4.340 -0.000 0.000 0.264 139 L C -0.361 176.412 176.870 -0.161 0.000 0.989 139 L CA -0.308 54.405 54.840 -0.211 0.000 0.865 139 L CB 1.427 43.338 42.059 -0.246 0.000 1.209 139 L HN 0.570 nan 8.230 nan 0.000 0.430 140 E N 2.955 123.073 120.200 -0.136 0.000 2.290 140 E HA 0.399 4.749 4.350 -0.000 0.000 0.277 140 E C 1.043 177.626 176.600 -0.028 0.000 1.035 140 E CA 0.506 56.856 56.400 -0.083 0.000 0.873 140 E CB 1.198 30.855 29.700 -0.072 0.000 1.029 140 E HN 0.817 nan 8.360 nan 0.000 0.419 141 G N 5.123 113.907 108.800 -0.027 0.000 2.679 141 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.217 141 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.217 141 G C 1.456 176.383 174.900 0.044 0.000 1.267 141 G CA 0.747 45.856 45.100 0.015 0.000 0.799 141 G HN 0.542 nan 8.290 nan 0.000 0.606 142 R N 0.826 121.320 120.500 -0.010 0.000 2.122 142 R HA -0.109 4.231 4.340 -0.000 0.000 0.236 142 R C 2.547 178.868 176.300 0.035 0.000 1.129 142 R CA 2.206 58.300 56.100 -0.009 0.000 0.925 142 R CB -1.182 29.085 30.300 -0.054 0.000 0.850 142 R HN 0.483 nan 8.270 nan 0.000 0.431 143 K N -1.105 119.314 120.400 0.032 0.000 2.020 143 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 143 K C 2.220 178.922 176.600 0.170 0.000 1.050 143 K CA 1.935 58.263 56.287 0.068 0.000 0.929 143 K CB -0.497 32.018 32.500 0.024 0.000 0.714 143 K HN 0.174 nan 8.250 nan 0.000 0.443 144 Y N 1.566 121.861 120.300 -0.009 0.000 2.165 144 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 144 Y C 1.794 177.778 175.900 0.140 0.000 1.155 144 Y CA 1.345 59.463 58.100 0.030 0.000 1.164 144 Y CB -0.416 38.009 38.460 -0.058 0.000 0.978 144 Y HN 0.057 nan 8.280 nan 0.000 0.513 145 L N -0.270 121.019 121.223 0.110 0.000 2.012 145 L HA -0.307 4.033 4.340 -0.000 0.000 0.210 145 L C 2.534 179.424 176.870 0.034 0.000 1.073 145 L CA 1.954 56.806 54.840 0.020 0.000 0.748 145 L CB -0.656 41.433 42.059 0.051 0.000 0.891 145 L HN 0.307 nan 8.230 nan 0.000 0.431 146 Q N -1.346 118.490 119.800 0.061 0.000 2.124 146 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 146 Q C 1.983 178.024 176.000 0.069 0.000 0.977 146 Q CA 1.910 57.730 55.803 0.029 0.000 0.850 146 Q CB -0.447 28.312 28.738 0.035 0.000 0.901 146 Q HN 0.552 nan 8.270 nan 0.000 0.429 147 W N 1.986 123.261 121.300 -0.042 0.000 2.332 147 W HA -0.176 4.484 4.660 -0.000 0.000 0.321 147 W C 1.854 178.336 176.519 -0.062 0.000 1.219 147 W CA 1.353 58.680 57.345 -0.031 0.000 1.277 147 W CB -0.424 29.056 29.460 0.033 0.000 1.161 147 W HN 0.001 nan 8.180 nan 0.000 0.476 148 L N -0.178 121.133 121.223 0.145 0.000 2.021 148 L HA -0.343 3.997 4.340 -0.000 0.000 0.215 148 L C 2.447 179.256 176.870 -0.101 0.000 1.074 148 L CA 2.134 56.941 54.840 -0.056 0.000 0.760 148 L CB -1.348 40.638 42.059 -0.122 0.000 0.889 148 L HN 0.014 nan 8.230 nan 0.000 0.433 149 T N -1.120 113.401 114.554 -0.055 0.000 2.652 149 T HA -0.283 4.067 4.350 -0.000 0.000 0.267 149 T C 1.763 176.379 174.700 -0.141 0.000 1.039 149 T CA 1.783 63.842 62.100 -0.069 0.000 1.153 149 T CB -0.187 68.551 68.868 -0.217 0.000 0.863 149 T HN 0.414 nan 8.240 nan 0.000 0.428 150 E N 0.397 120.470 120.200 -0.212 0.000 2.058 150 E HA -0.233 4.116 4.350 -0.000 0.000 0.194 150 E C 2.433 178.873 176.600 -0.266 0.000 0.997 150 E CA 1.081 57.344 56.400 -0.228 0.000 0.801 150 E CB 0.033 29.595 29.700 -0.230 0.000 0.746 150 E HN 0.120 nan 8.360 nan 0.000 0.450 151 R N 0.472 120.715 120.500 -0.427 0.000 2.097 151 R HA -0.120 4.220 4.340 -0.000 0.000 0.236 151 R C 2.471 178.629 176.300 -0.238 0.000 1.135 151 R CA 1.415 57.259 56.100 -0.427 0.000 0.934 151 R CB -0.919 28.968 30.300 -0.688 0.000 0.846 151 R HN 0.269 nan 8.270 nan 0.000 0.431 152 L N -0.433 120.700 121.223 -0.151 0.000 2.042 152 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 152 L C 2.233 179.067 176.870 -0.061 0.000 1.076 152 L CA 1.802 56.580 54.840 -0.105 0.000 0.749 152 L CB -0.710 41.378 42.059 0.049 0.000 0.893 152 L HN 0.284 nan 8.230 nan 0.000 0.432 153 T N -0.294 114.275 114.554 0.026 0.000 2.684 153 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 153 T C 1.663 176.332 174.700 -0.052 0.000 1.036 153 T CA 1.824 63.938 62.100 0.023 0.000 1.148 153 T CB -0.289 68.551 68.868 -0.046 0.000 0.863 153 T HN 0.604 nan 8.240 nan 0.000 0.436 154 E N 0.835 120.981 120.200 -0.091 0.000 2.265 154 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 154 E C 2.120 178.678 176.600 -0.070 0.000 0.996 154 E CA 0.671 57.025 56.400 -0.077 0.000 0.832 154 E CB -0.137 29.510 29.700 -0.089 0.000 0.756 154 E HN 0.233 nan 8.360 nan 0.000 0.491 155 R N 0.154 120.573 120.500 -0.134 0.000 2.307 155 R HA 0.028 4.368 4.340 -0.000 0.000 0.199 155 R C 1.145 177.350 176.300 -0.158 0.000 1.000 155 R CA 0.858 56.840 56.100 -0.196 0.000 1.023 155 R CB 0.357 30.348 30.300 -0.514 0.000 0.908 155 R HN 0.518 nan 8.270 nan 0.000 0.473 156 G N 0.832 109.572 108.800 -0.100 0.000 2.157 156 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.239 156 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.239 156 G C 0.129 174.992 174.900 -0.063 0.000 0.982 156 G CA 0.279 45.353 45.100 -0.043 0.000 0.650 156 G HN 0.303 nan 8.290 nan 0.000 0.527 157 V N 0.761 120.595 119.914 -0.132 0.000 2.530 157 V HA 0.649 4.769 4.120 -0.000 0.000 0.282 157 V C 0.744 176.785 176.094 -0.088 0.000 1.048 157 V CA -0.603 61.609 62.300 -0.146 0.000 0.997 157 V CB 0.844 32.501 31.823 -0.277 0.000 0.987 157 V HN 0.304 nan 8.190 nan 0.000 0.477 158 K N 5.011 125.390 120.400 -0.036 0.000 2.118 158 K HA 0.538 4.858 4.320 -0.000 0.000 0.240 158 K C -1.255 175.312 176.600 -0.056 0.000 1.035 158 K CA -0.161 56.144 56.287 0.030 0.000 0.899 158 K CB 0.836 33.422 32.500 0.142 0.000 1.085 158 K HN 0.663 nan 8.250 nan 0.000 0.498 159 F N 0.067 119.811 119.950 -0.343 0.000 2.615 159 F HA 0.386 4.913 4.527 -0.000 0.000 0.312 159 F C -1.023 174.543 175.800 -0.390 0.000 1.119 159 F CA -0.691 57.240 58.000 -0.115 0.000 0.979 159 F CB 1.302 40.173 39.000 -0.215 0.000 1.266 159 F HN 0.292 nan 8.300 nan 0.000 0.444 160 F N 2.806 123.094 119.950 0.563 0.000 2.588 160 F HA 0.476 5.003 4.527 -0.000 0.000 0.314 160 F C -0.741 175.341 175.800 0.471 0.000 1.069 160 F CA -0.940 57.288 58.000 0.381 0.000 0.931 160 F CB 1.966 41.101 39.000 0.225 0.000 1.260 160 F HN 0.215 nan 8.300 nan 0.000 0.465 161 L N 4.614 126.124 121.223 0.480 0.000 2.302 161 L HA 0.540 4.880 4.340 -0.000 0.000 0.285 161 L C -0.875 176.095 176.870 0.166 0.000 1.090 161 L CA 0.134 55.242 54.840 0.447 0.000 0.866 161 L CB -0.245 42.041 42.059 0.380 0.000 1.244 161 L HN 0.762 nan 8.230 nan 0.000 0.435 162 R N 3.527 124.059 120.500 0.053 0.000 2.740 162 R HA 0.353 4.693 4.340 -0.000 0.000 0.273 162 R C -1.206 175.026 176.300 -0.112 0.000 0.998 162 R CA -0.935 55.105 56.100 -0.100 0.000 0.900 162 R CB 2.731 32.844 30.300 -0.311 0.000 1.223 162 R HN 0.350 nan 8.270 nan 0.000 0.466 163 K N 2.422 122.745 120.400 -0.130 0.000 2.281 163 K HA 0.262 4.582 4.320 -0.000 0.000 0.272 163 K C -0.699 175.824 176.600 -0.127 0.000 1.048 163 K CA -0.402 55.805 56.287 -0.134 0.000 0.898 163 K CB 1.206 33.621 32.500 -0.143 0.000 1.128 163 K HN 0.286 nan 8.250 nan 0.000 0.460 164 V N 4.361 124.212 119.914 -0.105 0.000 2.637 164 V HA -0.002 4.118 4.120 -0.000 0.000 0.296 164 V C 1.205 177.224 176.094 -0.126 0.000 1.046 164 V CA 0.059 62.302 62.300 -0.094 0.000 1.066 164 V CB 1.367 33.165 31.823 -0.042 0.000 0.968 164 V HN 0.890 nan 8.190 nan 0.000 0.483 165 E N 1.914 122.044 120.200 -0.116 0.000 2.190 165 E HA 0.084 4.434 4.350 -0.000 0.000 0.191 165 E C 0.460 176.996 176.600 -0.106 0.000 0.978 165 E CA 0.749 57.085 56.400 -0.107 0.000 0.839 165 E CB 0.722 30.368 29.700 -0.089 0.000 0.787 165 E HN 0.854 nan 8.360 nan 0.000 0.473 166 S N -1.527 114.103 115.700 -0.117 0.000 2.558 166 S HA 0.265 4.735 4.470 -0.000 0.000 0.277 166 S C 0.064 174.631 174.600 -0.056 0.000 1.143 166 S CA -0.733 57.422 58.200 -0.075 0.000 0.865 166 S CB -0.211 62.968 63.200 -0.034 0.000 1.102 166 S HN -0.051 nan 8.310 nan 0.000 0.454 167 F N 1.170 121.149 119.950 0.049 0.000 2.365 167 F HA 0.062 4.589 4.527 -0.000 0.000 0.300 167 F C 2.514 178.251 175.800 -0.104 0.000 1.090 167 F CA 1.436 59.470 58.000 0.058 0.000 1.408 167 F CB -0.210 38.901 39.000 0.185 0.000 1.060 167 F HN 0.895 nan 8.300 nan 0.000 0.534 168 E N 0.864 121.024 120.200 -0.068 0.000 2.026 168 E HA -0.339 4.010 4.350 -0.000 0.000 0.206 168 E C 2.208 178.534 176.600 -0.456 0.000 1.028 168 E CA 1.895 57.861 56.400 -0.724 0.000 0.845 168 E CB -0.284 29.113 29.700 -0.506 0.000 0.772 168 E HN 0.461 nan 8.360 nan 0.000 0.462 169 E N -0.550 119.514 120.200 -0.226 0.000 2.136 169 E HA -0.283 4.067 4.350 -0.000 0.000 0.208 169 E C 2.019 178.562 176.600 -0.095 0.000 1.035 169 E CA 2.227 58.543 56.400 -0.140 0.000 0.838 169 E CB -0.029 29.616 29.700 -0.090 0.000 0.748 169 E HN 0.239 nan 8.360 nan 0.000 0.459 170 V N 0.609 120.497 119.914 -0.043 0.000 2.427 170 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 170 V C 2.315 178.412 176.094 0.004 0.000 1.051 170 V CA 1.556 63.872 62.300 0.028 0.000 1.048 170 V CB -0.887 30.997 31.823 0.102 0.000 0.666 170 V HN 0.436 nan 8.190 nan 0.000 0.456 171 A N 0.835 123.625 122.820 -0.050 0.000 1.841 171 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 171 A C 2.385 179.952 177.584 -0.028 0.000 1.199 171 A CA 2.022 54.049 52.037 -0.018 0.000 0.621 171 A CB -0.622 18.303 19.000 -0.124 0.000 0.835 171 A HN 0.477 nan 8.150 nan 0.000 0.445 172 R N -0.730 119.685 120.500 -0.141 0.000 2.170 172 R HA -0.146 4.194 4.340 -0.000 0.000 0.242 172 R C 2.176 178.458 176.300 -0.031 0.000 1.145 172 R CA 0.955 57.015 56.100 -0.068 0.000 0.984 172 R CB -0.787 29.449 30.300 -0.108 0.000 0.869 172 R HN 0.578 nan 8.270 nan 0.000 0.455 173 G N 0.456 109.235 108.800 -0.036 0.000 2.532 173 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.222 173 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.222 173 G C 0.864 175.764 174.900 -0.001 0.000 1.102 173 G CA 0.913 46.004 45.100 -0.014 0.000 0.742 173 G HN 0.560 nan 8.290 nan 0.000 0.577 174 G N -1.412 107.394 108.800 0.010 0.000 2.414 174 G HA2 0.256 4.216 3.960 -0.000 0.000 0.256 174 G HA3 0.256 4.216 3.960 -0.000 0.000 0.256 174 G C 0.071 174.981 174.900 0.016 0.000 1.128 174 G CA 0.073 45.183 45.100 0.017 0.000 0.944 174 G HN 1.405 nan 8.290 nan 0.000 0.500 175 A N 0.354 123.189 122.820 0.025 0.000 2.366 175 A HA 0.641 4.961 4.320 -0.000 0.000 0.322 175 A C 1.166 178.771 177.584 0.036 0.000 1.397 175 A CA 0.335 52.386 52.037 0.023 0.000 0.984 175 A CB 0.403 19.425 19.000 0.037 0.000 1.149 175 A HN 0.232 nan 8.150 nan 0.000 0.540 176 D N 1.153 121.569 120.400 0.026 0.000 2.097 176 D HA -0.040 4.600 4.640 -0.000 0.000 0.195 176 D C 0.644 176.965 176.300 0.035 0.000 0.989 176 D CA 1.782 55.798 54.000 0.027 0.000 0.827 176 D CB -0.083 40.726 40.800 0.016 0.000 0.966 176 D HN 0.326 nan 8.370 nan 0.000 0.456 177 V N 0.256 120.202 119.914 0.053 0.000 3.007 177 V HA 0.420 4.540 4.120 -0.000 0.000 0.311 177 V C -0.353 175.771 176.094 0.051 0.000 1.120 177 V CA -0.862 61.476 62.300 0.064 0.000 0.980 177 V CB 3.094 35.003 31.823 0.145 0.000 1.033 177 V HN -0.109 nan 8.190 nan 0.000 0.429 178 I N 3.466 124.065 120.570 0.049 0.000 2.439 178 I HA 0.449 4.619 4.170 -0.000 0.000 0.283 178 I C -0.802 175.341 176.117 0.044 0.000 1.023 178 I CA -0.306 61.034 61.300 0.067 0.000 1.100 178 I CB 1.701 39.799 38.000 0.163 0.000 1.238 178 I HN 0.437 nan 8.210 nan 0.000 0.445 179 I N 6.491 127.078 120.570 0.028 0.000 2.301 179 I HA 0.149 4.319 4.170 -0.000 0.000 0.292 179 I C 0.261 176.428 176.117 0.083 0.000 1.046 179 I CA -0.170 61.146 61.300 0.026 0.000 1.282 179 I CB 0.638 38.632 38.000 -0.011 0.000 1.409 179 I HN 0.593 nan 8.210 nan 0.000 0.484 180 N N 7.142 125.925 118.700 0.137 0.000 2.426 180 N HA 0.218 4.958 4.740 -0.000 0.000 0.257 180 N C -0.963 174.729 175.510 0.304 0.000 1.002 180 N CA -0.390 52.813 53.050 0.255 0.000 0.942 180 N CB 1.352 40.102 38.487 0.438 0.000 1.112 180 N HN 0.589 nan 8.380 nan 0.000 0.499 181 C N 3.006 122.448 119.300 0.237 0.000 3.206 181 C HA 0.172 4.632 4.460 -0.000 0.000 0.206 181 C C 1.443 176.564 174.990 0.219 0.000 1.836 181 C CA -0.613 58.554 59.018 0.247 0.000 1.382 181 C CB -1.240 26.601 27.740 0.168 0.000 2.405 181 C HN 0.803 nan 8.230 nan 0.000 0.516 182 T N -1.813 112.869 114.554 0.212 0.000 3.219 182 T HA 0.418 4.768 4.350 -0.000 0.000 0.249 182 T C 1.348 176.200 174.700 0.252 0.000 1.099 182 T CA 0.743 62.962 62.100 0.198 0.000 0.988 182 T CB 0.084 69.025 68.868 0.121 0.000 0.999 182 T HN 1.018 nan 8.240 nan 0.000 0.550 183 G N 2.082 111.014 108.800 0.219 0.000 2.602 183 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.306 183 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.306 183 G C 0.996 175.880 174.900 -0.027 0.000 1.301 183 G CA 1.247 46.434 45.100 0.145 0.000 0.974 183 G HN 1.019 nan 8.290 nan 0.000 0.547 184 V N -2.854 116.893 119.914 -0.278 0.000 2.469 184 V HA -0.134 3.986 4.120 -0.000 0.000 0.251 184 V C 2.243 178.242 176.094 -0.160 0.000 1.064 184 V CA 2.706 64.793 62.300 -0.354 0.000 1.066 184 V CB -0.798 30.582 31.823 -0.739 0.000 0.667 184 V HN 0.669 nan 8.190 nan 0.000 0.461 185 W N 0.523 121.911 121.300 0.147 0.000 3.204 185 W HA 0.409 5.069 4.660 -0.000 0.000 0.249 185 W C 2.350 178.841 176.519 -0.047 0.000 1.322 185 W CA 0.264 57.654 57.345 0.075 0.000 1.593 185 W CB -0.868 28.629 29.460 0.062 0.000 1.122 185 W HN 0.431 nan 8.180 nan 0.000 0.710 186 A N 0.929 123.763 122.820 0.023 0.000 1.972 186 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 186 A C 2.411 179.924 177.584 -0.119 0.000 1.169 186 A CA 1.927 53.849 52.037 -0.192 0.000 0.635 186 A CB -1.130 17.376 19.000 -0.822 0.000 0.810 186 A HN 0.278 nan 8.150 nan 0.000 0.446 187 G N -0.466 108.299 108.800 -0.059 0.000 2.450 187 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.220 187 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.220 187 G C 1.469 176.386 174.900 0.029 0.000 1.130 187 G CA 1.229 46.332 45.100 0.005 0.000 0.760 187 G HN 0.327 nan 8.290 nan 0.000 0.557 188 V N 1.000 120.930 119.914 0.027 0.000 2.295 188 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 188 V C 2.846 178.941 176.094 0.002 0.000 1.049 188 V CA 1.435 63.739 62.300 0.007 0.000 1.024 188 V CB -0.401 31.420 31.823 -0.003 0.000 0.648 188 V HN 0.368 nan 8.190 nan 0.000 0.447 189 L N -0.580 120.624 121.223 -0.030 0.000 2.353 189 L HA -0.047 4.293 4.340 -0.000 0.000 0.220 189 L C 1.088 178.090 176.870 0.220 0.000 1.133 189 L CA 1.048 55.846 54.840 -0.070 0.000 0.798 189 L CB -0.196 41.585 42.059 -0.463 0.000 0.922 189 L HN 0.550 nan 8.230 nan 0.000 0.445 190 Q N -0.395 119.534 119.800 0.215 0.000 2.613 190 Q HA 0.228 4.568 4.340 -0.000 0.000 0.231 190 Q C -2.749 173.334 176.000 0.139 0.000 0.879 190 Q CA -1.233 54.711 55.803 0.235 0.000 1.083 190 Q CB 1.473 30.421 28.738 0.349 0.000 1.588 190 Q HN -0.188 nan 8.270 nan 0.000 0.500 191 P HA 0.090 nan 4.420 nan 0.000 0.266 191 P C -1.041 176.307 177.300 0.081 0.000 1.193 191 P CA 0.542 63.687 63.100 0.076 0.000 0.770 191 P CB 0.404 32.143 31.700 0.064 0.000 0.836 192 D N 2.732 123.181 120.400 0.080 0.000 2.362 192 D HA 0.109 4.749 4.640 -0.000 0.000 0.232 192 D C -2.166 174.191 176.300 0.095 0.000 1.329 192 D CA -1.504 52.556 54.000 0.099 0.000 0.944 192 D CB 0.602 41.498 40.800 0.159 0.000 1.471 192 D HN 0.056 nan 8.370 nan 0.000 0.533 193 P HA -0.025 nan 4.420 nan 0.000 0.231 193 P C 1.573 178.918 177.300 0.074 0.000 1.158 193 P CA 0.275 63.418 63.100 0.072 0.000 0.763 193 P CB 0.463 32.197 31.700 0.056 0.000 0.805 194 L N -1.652 119.620 121.223 0.082 0.000 2.179 194 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 194 L C 1.239 178.163 176.870 0.090 0.000 1.096 194 L CA 0.170 55.056 54.840 0.078 0.000 0.779 194 L CB -0.456 41.648 42.059 0.075 0.000 0.922 194 L HN 0.066 nan 8.230 nan 0.000 0.443 195 L N 0.906 122.199 121.223 0.117 0.000 2.367 195 L HA 0.208 4.548 4.340 -0.000 0.000 0.275 195 L C -0.398 176.516 176.870 0.073 0.000 1.129 195 L CA 0.667 55.575 54.840 0.114 0.000 0.839 195 L CB 0.707 42.850 42.059 0.139 0.000 1.133 195 L HN 0.151 nan 8.230 nan 0.000 0.453 196 Q N 5.779 125.588 119.800 0.016 0.000 2.482 196 Q HA 0.462 4.802 4.340 -0.000 0.000 0.286 196 Q C -2.639 173.224 176.000 -0.227 0.000 1.007 196 Q CA -1.763 54.003 55.803 -0.061 0.000 0.801 196 Q CB 2.633 31.358 28.738 -0.022 0.000 1.455 196 Q HN 0.439 nan 8.270 nan 0.000 0.398 197 P HA 0.066 nan 4.420 nan 0.000 0.276 197 P C -0.548 176.574 177.300 -0.297 0.000 1.235 197 P CA 0.022 62.687 63.100 -0.725 0.000 0.772 197 P CB 0.695 31.387 31.700 -1.681 0.000 0.871 198 G N 3.911 112.614 108.800 -0.163 0.000 3.288 198 G HA2 0.200 4.160 3.960 -0.000 0.000 0.337 198 G HA3 0.200 4.160 3.960 -0.000 0.000 0.337 198 G C 0.190 174.986 174.900 -0.175 0.000 1.142 198 G CA -0.557 44.502 45.100 -0.069 0.000 1.304 198 G HN 0.461 nan 8.290 nan 0.000 0.475 199 R N 1.296 121.801 120.500 0.008 0.000 2.585 199 R HA 0.396 4.736 4.340 -0.000 0.000 0.275 199 R C 0.155 176.423 176.300 -0.054 0.000 1.018 199 R CA 0.512 56.639 56.100 0.046 0.000 1.072 199 R CB 0.472 30.885 30.300 0.187 0.000 0.953 199 R HN 0.424 nan 8.270 nan 0.000 0.419 200 G N 3.084 111.814 108.800 -0.117 0.000 2.741 200 G HA2 0.195 4.155 3.960 -0.000 0.000 0.293 200 G HA3 0.195 4.155 3.960 -0.000 0.000 0.293 200 G C -1.733 173.132 174.900 -0.059 0.000 1.457 200 G CA -0.548 44.509 45.100 -0.071 0.000 1.098 200 G HN 0.600 nan 8.290 nan 0.000 0.536 201 Q N 0.910 120.703 119.800 -0.012 0.000 2.215 201 Q HA 0.822 5.162 4.340 -0.000 0.000 0.256 201 Q C -0.149 175.855 176.000 0.007 0.000 0.972 201 Q CA -0.889 54.916 55.803 0.003 0.000 0.889 201 Q CB 1.895 30.647 28.738 0.022 0.000 1.281 201 Q HN 0.715 nan 8.270 nan 0.000 0.456 202 I N -1.270 119.327 120.570 0.046 0.000 3.279 202 I HA 0.586 4.756 4.170 -0.000 0.000 0.315 202 I C -1.340 174.833 176.117 0.092 0.000 1.225 202 I CA -1.336 59.988 61.300 0.039 0.000 0.947 202 I CB 2.122 40.174 38.000 0.086 0.000 1.293 202 I HN 0.544 nan 8.210 nan 0.000 0.468 203 I N 1.592 122.209 120.570 0.078 0.000 2.534 203 I HA 0.416 4.586 4.170 -0.000 0.000 0.288 203 I C -0.648 175.552 176.117 0.139 0.000 1.077 203 I CA -0.673 60.696 61.300 0.114 0.000 1.051 203 I CB 2.231 40.301 38.000 0.116 0.000 1.234 203 I HN 0.516 nan 8.210 nan 0.000 0.425 204 K N 4.203 124.722 120.400 0.198 0.000 2.143 204 K HA 0.743 5.063 4.320 -0.000 0.000 0.272 204 K C -1.072 175.605 176.600 0.128 0.000 1.001 204 K CA -0.567 55.820 56.287 0.166 0.000 0.915 204 K CB 2.583 35.222 32.500 0.231 0.000 1.047 204 K HN 0.297 nan 8.250 nan 0.000 0.458 205 V N 1.677 121.643 119.914 0.086 0.000 3.087 205 V HA 0.132 4.252 4.120 -0.000 0.000 0.306 205 V C -1.724 174.389 176.094 0.031 0.000 1.187 205 V CA -0.832 61.524 62.300 0.093 0.000 0.999 205 V CB 2.486 34.390 31.823 0.135 0.000 1.049 205 V HN 0.768 nan 8.190 nan 0.000 0.431 206 D N 3.520 123.947 120.400 0.046 0.000 2.359 206 D HA 0.724 5.364 4.640 -0.000 0.000 0.230 206 D C -0.223 176.053 176.300 -0.040 0.000 1.118 206 D CA 0.371 54.380 54.000 0.014 0.000 0.844 206 D CB 1.395 42.231 40.800 0.059 0.000 1.059 206 D HN 0.902 nan 8.370 nan 0.000 0.493 207 A N 4.818 127.492 122.820 -0.243 0.000 3.044 207 A HA 0.366 4.686 4.320 -0.000 0.000 0.289 207 A C -2.185 174.919 177.584 -0.800 0.000 1.236 207 A CA -0.841 50.707 52.037 -0.816 0.000 0.871 207 A CB 0.835 19.150 19.000 -1.141 0.000 1.424 207 A HN 0.386 nan 8.150 nan 0.000 0.564 208 P HA -0.147 nan 4.420 nan 0.000 0.223 208 P C 1.086 178.407 177.300 0.035 0.000 1.144 208 P CA 1.277 64.350 63.100 -0.045 0.000 0.783 208 P CB -0.225 31.552 31.700 0.129 0.000 0.771 209 W N -0.671 120.644 121.300 0.025 0.000 3.047 209 W HA 0.221 4.881 4.660 -0.000 0.000 0.250 209 W C -0.195 176.339 176.519 0.025 0.000 1.314 209 W CA -0.363 56.995 57.345 0.021 0.000 1.540 209 W CB -1.229 28.241 29.460 0.015 0.000 1.127 209 W HN -0.257 nan 8.180 nan 0.000 0.679 210 L N 3.195 124.131 121.223 -0.478 0.000 2.278 210 L HA 0.306 4.646 4.340 -0.000 0.000 0.287 210 L C 0.988 177.805 176.870 -0.089 0.000 1.072 210 L CA -0.365 54.327 54.840 -0.246 0.000 0.819 210 L CB 0.777 42.640 42.059 -0.328 0.000 1.176 210 L HN -0.047 nan 8.230 nan 0.000 0.435 211 K N 1.516 121.921 120.400 0.008 0.000 2.358 211 K HA 0.275 4.595 4.320 -0.000 0.000 0.200 211 K C -0.239 176.382 176.600 0.035 0.000 1.030 211 K CA 0.005 56.308 56.287 0.027 0.000 1.097 211 K CB 0.457 32.989 32.500 0.054 0.000 0.862 211 K HN 0.536 nan 8.250 nan 0.000 0.534 212 N N 1.110 119.839 118.700 0.048 0.000 2.240 212 N HA 0.268 5.008 4.740 -0.000 0.000 0.302 212 N C -0.522 175.020 175.510 0.054 0.000 1.106 212 N CA -0.654 52.398 53.050 0.004 0.000 0.778 212 N CB 1.314 39.846 38.487 0.074 0.000 1.431 212 N HN -0.100 nan 8.380 nan 0.000 0.479 213 F N -0.073 119.913 119.950 0.059 0.000 2.380 213 F HA 0.733 5.260 4.527 -0.000 0.000 0.325 213 F C -0.161 175.715 175.800 0.127 0.000 1.136 213 F CA -0.740 57.289 58.000 0.048 0.000 1.171 213 F CB 0.477 39.469 39.000 -0.012 0.000 1.230 213 F HN 0.254 nan 8.300 nan 0.000 0.554 214 I N 3.567 124.382 120.570 0.407 0.000 2.571 214 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 214 I C -1.221 174.984 176.117 0.146 0.000 1.134 214 I CA -0.364 61.083 61.300 0.246 0.000 1.052 214 I CB 1.956 40.024 38.000 0.114 0.000 1.237 214 I HN 0.590 nan 8.210 nan 0.000 0.435 215 I N 5.337 125.948 120.570 0.068 0.000 2.439 215 I HA 0.314 4.484 4.170 -0.000 0.000 0.285 215 I C 0.359 176.266 176.117 -0.349 0.000 1.021 215 I CA -0.365 60.882 61.300 -0.088 0.000 1.091 215 I CB 2.291 40.252 38.000 -0.065 0.000 1.242 215 I HN 0.585 nan 8.210 nan 0.000 0.439 216 T N 1.505 115.829 114.554 -0.383 0.000 2.927 216 T HA 0.570 4.920 4.350 -0.000 0.000 0.281 216 T C -0.551 173.856 174.700 -0.488 0.000 0.998 216 T CA -0.537 61.266 62.100 -0.495 0.000 1.019 216 T CB 1.296 69.945 68.868 -0.366 0.000 1.061 216 T HN 0.518 nan 8.240 nan 0.000 0.518 217 H N -0.221 118.765 119.070 -0.140 0.000 2.877 217 H HA 0.453 5.009 4.556 -0.000 0.000 0.347 217 H C -1.403 174.014 175.328 0.148 0.000 1.042 217 H CA -0.653 55.390 56.048 -0.008 0.000 1.276 217 H CB 1.593 31.269 29.762 -0.143 0.000 1.681 217 H HN 0.646 nan 8.280 nan 0.000 0.521 218 D N 4.197 124.735 120.400 0.229 0.000 2.460 218 D HA 0.114 4.754 4.640 -0.000 0.000 0.232 218 D C 1.018 177.392 176.300 0.124 0.000 1.079 218 D CA -0.257 53.840 54.000 0.162 0.000 0.864 218 D CB 0.960 41.824 40.800 0.106 0.000 1.048 218 D HN 0.565 nan 8.370 nan 0.000 0.523 219 L N 2.528 123.824 121.223 0.121 0.000 2.129 219 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 219 L C 1.812 178.695 176.870 0.021 0.000 1.087 219 L CA 1.210 56.089 54.840 0.064 0.000 0.757 219 L CB -0.120 41.964 42.059 0.041 0.000 0.896 219 L HN 0.441 nan 8.230 nan 0.000 0.434 220 E N -0.095 120.119 120.200 0.024 0.000 2.030 220 E HA -0.136 4.214 4.350 -0.000 0.000 0.189 220 E C 2.204 178.804 176.600 -0.001 0.000 0.974 220 E CA 0.359 56.762 56.400 0.005 0.000 0.807 220 E CB -0.112 29.593 29.700 0.009 0.000 0.771 220 E HN 0.276 nan 8.360 nan 0.000 0.451 221 R N 0.575 121.084 120.500 0.015 0.000 2.261 221 R HA -0.066 4.274 4.340 -0.000 0.000 0.236 221 R C 0.419 176.713 176.300 -0.010 0.000 1.141 221 R CA 0.773 56.883 56.100 0.016 0.000 1.001 221 R CB -0.253 30.071 30.300 0.041 0.000 0.866 221 R HN 0.261 nan 8.270 nan 0.000 0.468 222 G N -0.004 108.775 108.800 -0.035 0.000 2.707 222 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.686 222 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.686 222 G C -0.516 174.312 174.900 -0.121 0.000 1.315 222 G CA -0.551 44.479 45.100 -0.117 0.000 0.832 222 G HN 0.192 nan 8.290 nan 0.000 0.573 223 I N 0.822 121.221 120.570 -0.285 0.000 2.588 223 I HA 0.361 4.531 4.170 -0.000 0.000 0.283 223 I C 0.759 176.790 176.117 -0.142 0.000 1.119 223 I CA -0.026 61.068 61.300 -0.344 0.000 1.419 223 I CB 0.080 37.669 38.000 -0.685 0.000 1.394 223 I HN 0.828 nan 8.210 nan 0.000 0.562 224 Y N 4.604 125.017 120.300 0.190 0.000 3.689 224 Y HA -0.252 4.298 4.550 -0.000 0.000 0.221 224 Y C 0.842 176.920 175.900 0.297 0.000 1.247 224 Y CA 0.225 58.522 58.100 0.328 0.000 1.671 224 Y CB -2.464 36.324 38.460 0.547 0.000 1.521 224 Y HN 0.660 nan 8.280 nan 0.000 0.632 225 N N -1.195 117.685 118.700 0.300 0.000 2.171 225 N HA 0.131 4.871 4.740 -0.000 0.000 0.212 225 N C 0.299 175.890 175.510 0.134 0.000 1.184 225 N CA 0.470 53.636 53.050 0.192 0.000 0.888 225 N CB 0.741 39.300 38.487 0.119 0.000 1.038 225 N HN 0.196 nan 8.380 nan 0.000 0.517 226 S N 1.129 116.921 115.700 0.154 0.000 2.651 226 S HA 0.517 4.987 4.470 -0.000 0.000 0.291 226 S C -2.532 172.110 174.600 0.070 0.000 1.141 226 S CA -1.402 56.861 58.200 0.105 0.000 1.027 226 S CB 1.555 64.812 63.200 0.096 0.000 1.043 226 S HN 0.023 nan 8.310 nan 0.000 0.530 227 P HA 0.221 nan 4.420 nan 0.000 0.271 227 P C -1.510 175.771 177.300 -0.033 0.000 1.218 227 P CA 0.079 63.127 63.100 -0.086 0.000 0.780 227 P CB 0.112 31.772 31.700 -0.066 0.000 0.901 228 Y N 0.232 120.482 120.300 -0.084 0.000 2.571 228 Y HA 0.767 5.317 4.550 -0.000 0.000 0.341 228 Y C -1.402 174.447 175.900 -0.085 0.000 1.076 228 Y CA -1.724 56.315 58.100 -0.101 0.000 1.029 228 Y CB 1.026 39.409 38.460 -0.129 0.000 1.308 228 Y HN 0.167 nan 8.280 nan 0.000 0.461 229 I N 4.087 124.796 120.570 0.232 0.000 2.512 229 I HA 0.505 4.675 4.170 -0.000 0.000 0.287 229 I C -1.243 174.978 176.117 0.173 0.000 1.069 229 I CA -0.693 60.685 61.300 0.130 0.000 1.056 229 I CB 2.024 40.048 38.000 0.041 0.000 1.229 229 I HN 0.601 nan 8.210 nan 0.000 0.429 230 I N 7.704 128.357 120.570 0.137 0.000 2.468 230 I HA 0.364 4.534 4.170 -0.000 0.000 0.285 230 I C -2.529 173.614 176.117 0.044 0.000 1.039 230 I CA -1.901 59.458 61.300 0.099 0.000 1.074 230 I CB 2.317 40.335 38.000 0.031 0.000 1.228 230 I HN 0.185 nan 8.210 nan 0.000 0.436 231 P HA 0.245 nan 4.420 nan 0.000 0.272 231 P C -0.055 177.244 177.300 -0.002 0.000 1.223 231 P CA -0.050 63.051 63.100 0.001 0.000 0.784 231 P CB 0.934 32.645 31.700 0.019 0.000 0.923 232 G N 0.219 109.006 108.800 -0.023 0.000 3.086 232 G HA2 0.336 4.296 3.960 -0.000 0.000 0.282 232 G HA3 0.336 4.296 3.960 -0.000 0.000 0.282 232 G C 0.496 175.376 174.900 -0.034 0.000 1.343 232 G CA -0.760 44.322 45.100 -0.032 0.000 0.895 232 G HN 0.364 nan 8.290 nan 0.000 0.557 233 L N -0.750 120.449 121.223 -0.041 0.000 2.083 233 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 233 L C 2.553 179.406 176.870 -0.028 0.000 1.083 233 L CA 1.922 56.739 54.840 -0.038 0.000 0.752 233 L CB 0.003 42.035 42.059 -0.045 0.000 0.899 233 L HN 0.700 nan 8.230 nan 0.000 0.433 234 Q N -1.407 118.377 119.800 -0.028 0.000 2.462 234 Q HA 0.235 4.575 4.340 -0.000 0.000 0.194 234 Q C 0.660 176.645 176.000 -0.024 0.000 0.694 234 Q CA 0.409 56.201 55.803 -0.019 0.000 0.873 234 Q CB 0.642 29.374 28.738 -0.011 0.000 1.261 234 Q HN 0.300 nan 8.270 nan 0.000 0.531 235 A N 0.804 123.611 122.820 -0.022 0.000 2.259 235 A HA 0.589 4.909 4.320 -0.000 0.000 0.278 235 A C -0.504 177.058 177.584 -0.038 0.000 1.107 235 A CA -0.373 51.649 52.037 -0.024 0.000 0.828 235 A CB 0.933 19.935 19.000 0.003 0.000 1.111 235 A HN 0.189 nan 8.150 nan 0.000 0.498 236 V N 0.085 119.972 119.914 -0.045 0.000 2.581 236 V HA 0.470 4.590 4.120 -0.000 0.000 0.303 236 V C 0.022 176.110 176.094 -0.011 0.000 1.041 236 V CA -0.356 61.914 62.300 -0.050 0.000 0.907 236 V CB 1.882 33.641 31.823 -0.107 0.000 0.994 236 V HN 0.903 nan 8.190 nan 0.000 0.442 237 T N 5.899 120.458 114.554 0.008 0.000 2.749 237 T HA 0.531 4.881 4.350 -0.000 0.000 0.287 237 T C -0.538 174.174 174.700 0.021 0.000 0.970 237 T CA -0.352 61.770 62.100 0.037 0.000 0.980 237 T CB 0.858 69.764 68.868 0.064 0.000 0.924 237 T HN 0.176 nan 8.240 nan 0.000 0.456 238 L N 3.515 124.718 121.223 -0.034 0.000 2.292 238 L HA 0.756 5.096 4.340 -0.000 0.000 0.284 238 L C 0.731 177.420 176.870 -0.301 0.000 1.065 238 L CA 0.318 55.069 54.840 -0.148 0.000 0.806 238 L CB 0.984 42.977 42.059 -0.109 0.000 1.175 238 L HN 0.873 nan 8.230 nan 0.000 0.431 239 G N 0.691 109.064 108.800 -0.712 0.000 2.708 239 G HA2 0.606 4.566 3.960 -0.000 0.000 0.289 239 G HA3 0.606 4.566 3.960 -0.000 0.000 0.289 239 G C -0.240 173.998 174.900 -1.105 0.000 1.416 239 G CA -0.043 44.356 45.100 -1.168 0.000 0.829 239 G HN 0.753 nan 8.290 nan 0.000 0.480 240 G N -1.275 107.118 108.800 -0.678 0.000 4.719 240 G HA2 0.477 4.437 3.960 -0.000 0.000 0.220 240 G HA3 0.477 4.437 3.960 -0.000 0.000 0.220 240 G C 0.090 175.005 174.900 0.025 0.000 0.663 240 G CA 1.118 46.077 45.100 -0.235 0.000 0.969 240 G HN 1.570 nan 8.290 nan 0.000 0.716 241 T N -1.985 112.624 114.554 0.092 0.000 2.906 241 T HA 0.765 5.115 4.350 -0.000 0.000 0.295 241 T C -1.700 173.171 174.700 0.286 0.000 1.061 241 T CA -1.130 61.075 62.100 0.174 0.000 1.000 241 T CB 2.730 71.662 68.868 0.108 0.000 1.103 241 T HN 0.821 nan 8.240 nan 0.000 0.486 242 F N 2.095 122.118 119.950 0.123 0.000 3.358 242 F HA 0.407 4.934 4.527 -0.000 0.000 0.396 242 F C -1.121 174.723 175.800 0.073 0.000 1.225 242 F CA -0.822 57.253 58.000 0.126 0.000 1.280 242 F CB 1.389 40.497 39.000 0.180 0.000 2.012 242 F HN 0.722 nan 8.300 nan 0.000 0.685 243 Q N 4.347 124.350 119.800 0.338 0.000 2.398 243 Q HA 0.547 4.887 4.340 -0.000 0.000 0.251 243 Q C -0.505 175.600 176.000 0.174 0.000 0.999 243 Q CA -0.825 55.110 55.803 0.219 0.000 0.874 243 Q CB 2.422 31.246 28.738 0.143 0.000 1.215 243 Q HN 0.346 nan 8.270 nan 0.000 0.470 244 V N 1.960 121.970 119.914 0.159 0.000 2.637 244 V HA 0.269 4.389 4.120 -0.000 0.000 0.296 244 V C 1.439 177.538 176.094 0.009 0.000 1.046 244 V CA 0.974 63.325 62.300 0.085 0.000 1.066 244 V CB 0.570 32.440 31.823 0.079 0.000 0.968 244 V HN 1.114 nan 8.190 nan 0.000 0.483 245 G N 3.545 112.296 108.800 -0.083 0.000 2.184 245 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 245 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 245 G C 0.333 175.181 174.900 -0.087 0.000 0.975 245 G CA 0.320 45.373 45.100 -0.078 0.000 0.642 245 G HN 0.803 nan 8.290 nan 0.000 0.536 246 N N -0.175 118.463 118.700 -0.104 0.000 2.444 246 N HA 0.371 5.110 4.740 -0.000 0.000 0.271 246 N C 0.362 175.799 175.510 -0.121 0.000 1.069 246 N CA -0.691 52.358 53.050 -0.000 0.000 0.965 246 N CB 0.450 38.994 38.487 0.096 0.000 1.092 246 N HN 0.295 nan 8.380 nan 0.000 0.476 247 W N 1.606 122.874 121.300 -0.053 0.000 3.005 247 W HA 0.304 4.964 4.660 -0.000 0.000 0.374 247 W C 0.090 176.670 176.519 0.102 0.000 1.076 247 W CA -0.598 56.580 57.345 -0.277 0.000 1.794 247 W CB 0.223 29.493 29.460 -0.317 0.000 1.113 247 W HN 0.326 nan 8.180 nan 0.000 0.584 248 N N 2.186 121.141 118.700 0.425 0.000 2.447 248 N HA -0.043 4.697 4.740 -0.000 0.000 0.263 248 N C 0.870 176.702 175.510 0.536 0.000 1.226 248 N CA 0.620 53.900 53.050 0.383 0.000 0.906 248 N CB 0.680 39.310 38.487 0.240 0.000 1.060 248 N HN 0.490 nan 8.380 nan 0.000 0.468 249 E N 1.133 121.629 120.200 0.493 0.000 2.463 249 E HA 0.113 4.463 4.350 -0.000 0.000 0.193 249 E C 0.140 176.843 176.600 0.172 0.000 1.041 249 E CA -0.046 56.580 56.400 0.376 0.000 0.879 249 E CB 0.310 30.284 29.700 0.457 0.000 0.997 249 E HN 0.349 nan 8.360 nan 0.000 0.478 250 I N 2.051 122.714 120.570 0.156 0.000 2.566 250 I HA 0.161 4.331 4.170 -0.000 0.000 0.303 250 I C 0.478 176.633 176.117 0.063 0.000 0.983 250 I CA -1.001 60.354 61.300 0.092 0.000 1.235 250 I CB 0.681 38.729 38.000 0.080 0.000 1.386 250 I HN 0.050 nan 8.210 nan 0.000 0.494 251 N N 3.865 122.582 118.700 0.028 0.000 2.513 251 N HA 0.048 4.788 4.740 -0.000 0.000 0.268 251 N C -0.299 175.228 175.510 0.028 0.000 1.180 251 N CA -0.085 52.975 53.050 0.017 0.000 0.948 251 N CB 0.708 39.182 38.487 -0.022 0.000 1.083 251 N HN 0.622 nan 8.380 nan 0.000 0.455 252 N N 1.319 120.048 118.700 0.049 0.000 2.399 252 N HA 0.234 4.974 4.740 -0.000 0.000 0.295 252 N C 0.884 176.429 175.510 0.059 0.000 1.048 252 N CA -0.767 52.312 53.050 0.050 0.000 0.886 252 N CB 1.642 40.167 38.487 0.063 0.000 1.185 252 N HN 0.440 nan 8.380 nan 0.000 0.487 253 I N 0.883 121.470 120.570 0.028 0.000 2.264 253 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 253 I C 2.347 178.526 176.117 0.103 0.000 1.111 253 I CA 1.526 62.841 61.300 0.025 0.000 1.382 253 I CB -0.131 37.856 38.000 -0.023 0.000 1.060 253 I HN 0.861 nan 8.210 nan 0.000 0.418 254 Q N 0.810 120.658 119.800 0.080 0.000 2.014 254 Q HA -0.293 4.047 4.340 -0.000 0.000 0.207 254 Q C 1.753 177.816 176.000 0.105 0.000 0.993 254 Q CA 2.523 58.379 55.803 0.087 0.000 0.850 254 Q CB -0.019 28.760 28.738 0.068 0.000 0.916 254 Q HN 0.424 nan 8.270 nan 0.000 0.417 255 D N -0.866 119.594 120.400 0.100 0.000 2.104 255 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 255 D C 1.765 178.128 176.300 0.105 0.000 0.994 255 D CA 1.686 55.739 54.000 0.088 0.000 0.830 255 D CB -0.609 40.236 40.800 0.077 0.000 0.959 255 D HN 0.524 nan 8.370 nan 0.000 0.452 256 H N 0.916 120.009 119.070 0.038 0.000 2.321 256 H HA -0.131 4.425 4.556 -0.000 0.000 0.295 256 H C 1.651 177.044 175.328 0.108 0.000 1.102 256 H CA 2.226 58.305 56.048 0.053 0.000 1.266 256 H CB 0.078 29.849 29.762 0.015 0.000 1.363 256 H HN 0.021 nan 8.280 nan 0.000 0.492 257 N N -0.486 118.344 118.700 0.216 0.000 2.171 257 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 257 N C 2.222 177.792 175.510 0.100 0.000 1.021 257 N CA 1.799 54.951 53.050 0.171 0.000 0.854 257 N CB -0.854 37.749 38.487 0.194 0.000 0.994 257 N HN 0.660 nan 8.380 nan 0.000 0.426 258 T N -0.048 114.551 114.554 0.075 0.000 2.849 258 T HA -0.027 4.323 4.350 -0.000 0.000 0.270 258 T C 1.983 176.682 174.700 -0.002 0.000 1.066 258 T CA 0.700 62.825 62.100 0.043 0.000 1.130 258 T CB -0.319 68.574 68.868 0.042 0.000 0.864 258 T HN 0.126 nan 8.240 nan 0.000 0.481 259 I N -1.000 119.554 120.570 -0.027 0.000 2.235 259 I HA 0.002 4.172 4.170 -0.000 0.000 0.241 259 I C 2.588 178.635 176.117 -0.117 0.000 1.085 259 I CA 1.147 62.390 61.300 -0.095 0.000 1.378 259 I CB -0.638 37.297 38.000 -0.108 0.000 1.076 259 I HN 0.398 nan 8.210 nan 0.000 0.415 260 W N 2.908 124.055 121.300 -0.255 0.000 2.338 260 W HA -0.232 4.428 4.660 -0.000 0.000 0.304 260 W C 2.103 178.556 176.519 -0.110 0.000 1.212 260 W CA 1.909 59.117 57.345 -0.227 0.000 1.264 260 W CB -0.088 29.165 29.460 -0.345 0.000 1.142 260 W HN 0.237 nan 8.180 nan 0.000 0.512 261 E N -0.647 119.553 120.200 0.000 0.000 2.107 261 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 261 E C 2.463 178.983 176.600 -0.133 0.000 0.982 261 E CA 1.079 57.452 56.400 -0.045 0.000 0.809 261 E CB -0.764 28.986 29.700 0.084 0.000 0.756 261 E HN 0.299 nan 8.360 nan 0.000 0.459 262 G N 0.762 109.495 108.800 -0.111 0.000 2.402 262 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 262 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 262 G C 1.669 176.484 174.900 -0.142 0.000 1.162 262 G CA 0.814 45.860 45.100 -0.090 0.000 0.777 262 G HN 0.300 nan 8.290 nan 0.000 0.539 263 C N -0.524 118.626 119.300 -0.250 0.000 2.457 263 C HA 0.007 4.467 4.460 -0.000 0.000 0.278 263 C C 3.014 177.820 174.990 -0.306 0.000 1.309 263 C CA 0.463 59.320 59.018 -0.269 0.000 1.735 263 C CB -1.181 26.352 27.740 -0.345 0.000 1.992 263 C HN 0.596 nan 8.230 nan 0.000 0.493 264 C N 0.967 119.976 119.300 -0.485 0.000 2.429 264 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 264 C C 3.029 177.908 174.990 -0.185 0.000 1.262 264 C CA 1.599 60.355 59.018 -0.438 0.000 1.733 264 C CB -1.391 25.980 27.740 -0.615 0.000 2.010 264 C HN 0.681 nan 8.230 nan 0.000 0.483 265 R N 0.051 120.472 120.500 -0.132 0.000 2.081 265 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 265 R C 2.111 178.405 176.300 -0.010 0.000 1.131 265 R CA 1.927 58.002 56.100 -0.042 0.000 0.960 265 R CB -0.605 29.688 30.300 -0.011 0.000 0.856 265 R HN 0.491 nan 8.270 nan 0.000 0.436 266 L N 0.649 121.865 121.223 -0.011 0.000 2.093 266 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 266 L C 0.252 177.141 176.870 0.031 0.000 1.085 266 L CA 1.736 56.605 54.840 0.047 0.000 0.755 266 L CB 0.092 42.159 42.059 0.014 0.000 0.904 266 L HN 0.177 nan 8.230 nan 0.000 0.435 267 E N -1.227 118.956 120.200 -0.028 0.000 2.923 267 E HA 0.196 4.546 4.350 -0.000 0.000 0.266 267 E C -2.037 174.557 176.600 -0.009 0.000 1.157 267 E CA -1.694 54.700 56.400 -0.009 0.000 0.795 267 E CB 1.224 30.918 29.700 -0.011 0.000 1.454 267 E HN 0.093 nan 8.360 nan 0.000 0.386 268 P HA -0.231 nan 4.420 nan 0.000 0.218 268 P C 1.433 178.771 177.300 0.063 0.000 1.154 268 P CA 1.958 65.066 63.100 0.013 0.000 0.872 268 P CB 0.020 31.727 31.700 0.012 0.000 0.790 269 T N -2.992 111.630 114.554 0.114 0.000 3.052 269 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 269 T C 1.455 176.369 174.700 0.357 0.000 1.147 269 T CA 0.856 63.068 62.100 0.187 0.000 1.089 269 T CB -1.225 67.799 68.868 0.262 0.000 0.875 269 T HN 0.066 nan 8.240 nan 0.000 0.541 270 L N 0.677 122.047 121.223 0.245 0.000 2.492 270 L HA 0.139 4.479 4.340 -0.000 0.000 0.223 270 L C 2.712 179.751 176.870 0.281 0.000 1.132 270 L CA 0.790 55.774 54.840 0.239 0.000 0.850 270 L CB -0.491 41.513 42.059 -0.092 0.000 0.966 270 L HN 0.423 nan 8.230 nan 0.000 0.454 271 K N -0.106 120.425 120.400 0.218 0.000 2.242 271 K HA -0.253 4.067 4.320 -0.000 0.000 0.206 271 K C 0.556 177.319 176.600 0.272 0.000 1.045 271 K CA 2.035 58.473 56.287 0.252 0.000 0.930 271 K CB -0.207 32.382 32.500 0.147 0.000 0.726 271 K HN 0.321 nan 8.250 nan 0.000 0.462 272 D N 0.478 121.038 120.400 0.266 0.000 2.398 272 D HA 0.169 4.809 4.640 -0.000 0.000 0.210 272 D C -0.008 176.506 176.300 0.356 0.000 1.094 272 D CA 0.154 54.296 54.000 0.236 0.000 0.839 272 D CB 0.700 41.561 40.800 0.101 0.000 0.963 272 D HN 0.379 nan 8.370 nan 0.000 0.506 273 A N 1.317 124.414 122.820 0.461 0.000 2.425 273 A HA 0.180 4.500 4.320 -0.000 0.000 0.249 273 A C 0.515 178.285 177.584 0.310 0.000 1.084 273 A CA -0.142 52.138 52.037 0.404 0.000 0.781 273 A CB 0.501 19.673 19.000 0.287 0.000 1.019 273 A HN -0.005 nan 8.150 nan 0.000 0.490 274 K N 3.551 124.079 120.400 0.213 0.000 2.211 274 K HA 0.455 4.775 4.320 -0.000 0.000 0.275 274 K C -0.890 175.778 176.600 0.113 0.000 1.024 274 K CA -0.387 55.980 56.287 0.134 0.000 0.887 274 K CB 0.481 33.041 32.500 0.100 0.000 1.084 274 K HN 0.651 nan 8.250 nan 0.000 0.463 275 I N 5.136 125.746 120.570 0.067 0.000 2.556 275 I HA -0.069 4.101 4.170 -0.000 0.000 0.284 275 I C 1.236 177.381 176.117 0.046 0.000 1.114 275 I CA -0.166 61.175 61.300 0.068 0.000 1.418 275 I CB 1.316 39.323 38.000 0.012 0.000 1.394 275 I HN 0.611 nan 8.210 nan 0.000 0.552 276 V N 2.734 122.687 119.914 0.065 0.000 3.605 276 V HA 0.627 4.747 4.120 -0.000 0.000 0.284 276 V C 0.472 176.595 176.094 0.049 0.000 1.386 276 V CA 0.459 62.791 62.300 0.053 0.000 1.053 276 V CB 0.122 31.987 31.823 0.069 0.000 0.857 276 V HN 0.848 nan 8.190 nan 0.000 0.436 277 G N -0.385 108.433 108.800 0.031 0.000 2.519 277 G HA2 0.555 4.515 3.960 -0.000 0.000 0.292 277 G HA3 0.555 4.515 3.960 -0.000 0.000 0.292 277 G C -1.946 172.765 174.900 -0.315 0.000 1.507 277 G CA -0.578 44.440 45.100 -0.136 0.000 0.806 277 G HN 0.172 nan 8.290 nan 0.000 0.523 278 E N -0.340 119.360 120.200 -0.834 0.000 2.314 278 E HA 0.595 4.945 4.350 -0.000 0.000 0.272 278 E C -1.656 174.350 176.600 -0.991 0.000 0.884 278 E CA -0.604 55.450 56.400 -0.576 0.000 0.753 278 E CB 2.836 32.408 29.700 -0.213 0.000 1.213 278 E HN 0.481 nan 8.360 nan 0.000 0.432 279 Y N -0.618 119.680 120.300 -0.003 0.000 2.597 279 Y HA 0.464 5.014 4.550 -0.000 0.000 0.340 279 Y C 0.045 175.916 175.900 -0.049 0.000 1.097 279 Y CA -0.927 57.156 58.100 -0.027 0.000 1.037 279 Y CB 2.305 40.740 38.460 -0.042 0.000 1.305 279 Y HN 0.429 nan 8.280 nan 0.000 0.463 280 T N -0.466 114.138 114.554 0.083 0.000 2.912 280 T HA 0.883 5.233 4.350 -0.000 0.000 0.299 280 T C -0.652 173.922 174.700 -0.209 0.000 1.052 280 T CA -0.280 61.783 62.100 -0.062 0.000 0.996 280 T CB 1.572 70.399 68.868 -0.070 0.000 1.070 280 T HN 1.170 nan 8.240 nan 0.000 0.465 281 G N 1.836 110.425 108.800 -0.353 0.000 2.695 281 G HA2 0.654 4.614 3.960 -0.000 0.000 0.290 281 G HA3 0.654 4.614 3.960 -0.000 0.000 0.290 281 G C -1.836 172.666 174.900 -0.664 0.000 1.410 281 G CA -0.814 43.990 45.100 -0.493 0.000 0.844 281 G HN 0.559 nan 8.290 nan 0.000 0.478 282 F N 0.978 120.842 119.950 -0.144 0.000 2.361 282 F HA 0.505 5.032 4.527 -0.000 0.000 0.364 282 F C 1.023 176.615 175.800 -0.347 0.000 1.117 282 F CA -0.920 56.888 58.000 -0.320 0.000 1.071 282 F CB 1.520 40.222 39.000 -0.497 0.000 1.188 282 F HN 0.078 nan 8.300 nan 0.000 0.464 283 R N 4.553 124.932 120.500 -0.201 0.000 2.389 283 R HA 0.203 4.543 4.340 -0.000 0.000 0.295 283 R C -2.291 173.907 176.300 -0.171 0.000 1.075 283 R CA -1.571 54.398 56.100 -0.219 0.000 1.005 283 R CB 0.234 30.328 30.300 -0.343 0.000 0.987 283 R HN 0.290 nan 8.270 nan 0.000 0.452 284 P HA 0.008 nan 4.420 nan 0.000 0.249 284 P C -0.247 177.040 177.300 -0.022 0.000 1.737 284 P CA 0.029 63.073 63.100 -0.094 0.000 1.128 284 P CB 0.261 31.949 31.700 -0.020 0.000 1.942 285 V N 4.563 124.471 119.914 -0.011 0.000 2.655 285 V HA 0.162 4.282 4.120 -0.000 0.000 0.300 285 V C 0.975 177.120 176.094 0.084 0.000 1.044 285 V CA 0.526 62.876 62.300 0.082 0.000 1.095 285 V CB -0.062 31.835 31.823 0.124 0.000 0.952 285 V HN 0.522 nan 8.190 nan 0.000 0.485 286 R N 4.325 124.892 120.500 0.113 0.000 2.633 286 R HA 0.273 4.613 4.340 -0.000 0.000 0.255 286 R C -2.347 174.026 176.300 0.122 0.000 1.106 286 R CA -1.047 55.115 56.100 0.104 0.000 0.959 286 R CB 2.043 32.399 30.300 0.094 0.000 1.259 286 R HN 0.417 nan 8.270 nan 0.000 0.453 287 P HA -0.227 nan 4.420 nan 0.000 0.217 287 P C -0.709 176.654 177.300 0.105 0.000 1.158 287 P CA 1.472 64.624 63.100 0.086 0.000 0.887 287 P CB 0.203 31.935 31.700 0.053 0.000 0.792 288 Q N -3.456 116.395 119.800 0.084 0.000 2.418 288 Q HA 0.531 4.871 4.340 -0.000 0.000 0.282 288 Q C -1.194 174.835 176.000 0.049 0.000 1.044 288 Q CA -1.088 54.770 55.803 0.092 0.000 0.813 288 Q CB 1.214 29.993 28.738 0.068 0.000 1.428 288 Q HN -0.331 nan 8.270 nan 0.000 0.402 289 V N 1.555 121.519 119.914 0.084 0.000 2.763 289 V HA 0.081 4.201 4.120 -0.000 0.000 0.306 289 V C 0.215 176.231 176.094 -0.130 0.000 1.059 289 V CA 0.159 62.426 62.300 -0.055 0.000 1.138 289 V CB 0.693 32.525 31.823 0.015 0.000 0.940 289 V HN 0.712 nan 8.190 nan 0.000 0.489 290 R N 4.732 125.009 120.500 -0.371 0.000 2.207 290 R HA 0.563 4.903 4.340 -0.000 0.000 0.334 290 R C -1.233 174.891 176.300 -0.292 0.000 1.013 290 R CA -0.612 55.241 56.100 -0.411 0.000 0.858 290 R CB 0.663 30.485 30.300 -0.797 0.000 1.094 290 R HN 0.494 nan 8.270 nan 0.000 0.457 291 L N 5.182 126.360 121.223 -0.076 0.000 2.563 291 L HA 0.430 4.770 4.340 -0.000 0.000 0.259 291 L C -1.638 175.274 176.870 0.069 0.000 1.034 291 L CA -0.168 54.674 54.840 0.004 0.000 0.899 291 L CB 1.023 43.064 42.059 -0.031 0.000 1.159 291 L HN 0.879 nan 8.230 nan 0.000 0.456 292 E N 2.701 122.956 120.200 0.092 0.000 2.416 292 E HA 0.432 4.782 4.350 -0.000 0.000 0.280 292 E C -1.556 175.115 176.600 0.119 0.000 1.055 292 E CA -1.104 55.355 56.400 0.098 0.000 0.825 292 E CB 1.789 31.539 29.700 0.083 0.000 1.312 292 E HN 0.534 nan 8.360 nan 0.000 0.452 293 R N 0.595 121.138 120.500 0.072 0.000 2.531 293 R HA 0.325 4.665 4.340 -0.000 0.000 0.273 293 R C -0.734 175.591 176.300 0.041 0.000 1.070 293 R CA -0.040 56.079 56.100 0.032 0.000 1.112 293 R CB 1.002 31.311 30.300 0.014 0.000 1.049 293 R HN 0.674 nan 8.270 nan 0.000 0.508 294 E N 2.103 122.294 120.200 -0.014 0.000 2.343 294 E HA 0.084 4.434 4.350 -0.000 0.000 0.288 294 E C -1.475 175.079 176.600 -0.077 0.000 0.907 294 E CA -0.501 55.892 56.400 -0.012 0.000 0.792 294 E CB 1.422 31.164 29.700 0.069 0.000 1.275 294 E HN 0.608 nan 8.360 nan 0.000 0.402 295 Q N 3.158 122.914 119.800 -0.074 0.000 2.260 295 Q HA 0.544 4.884 4.340 -0.000 0.000 0.242 295 Q C -0.410 175.500 176.000 -0.150 0.000 0.932 295 Q CA -0.409 55.335 55.803 -0.099 0.000 0.891 295 Q CB 1.689 30.378 28.738 -0.082 0.000 1.222 295 Q HN 0.428 nan 8.270 nan 0.000 0.453 296 L N 2.121 123.223 121.223 -0.201 0.000 2.476 296 L HA 0.474 4.814 4.340 -0.000 0.000 0.269 296 L C -0.637 175.923 176.870 -0.517 0.000 0.965 296 L CA -0.584 54.022 54.840 -0.391 0.000 0.845 296 L CB 1.934 43.728 42.059 -0.441 0.000 1.259 296 L HN 0.476 nan 8.230 nan 0.000 0.403 297 R N 3.215 123.392 120.500 -0.538 0.000 2.254 297 R HA 0.594 4.934 4.340 -0.000 0.000 0.318 297 R C -1.480 174.475 176.300 -0.576 0.000 1.031 297 R CA -0.349 55.518 56.100 -0.388 0.000 0.905 297 R CB 1.077 31.253 30.300 -0.207 0.000 1.050 297 R HN 0.253 nan 8.270 nan 0.000 0.456 298 F N 1.523 121.477 119.950 0.005 0.000 2.828 298 F HA 0.334 4.861 4.527 -0.000 0.000 0.355 298 F C 0.930 176.735 175.800 0.008 0.000 1.200 298 F CA -0.273 57.734 58.000 0.012 0.000 1.062 298 F CB 1.629 40.641 39.000 0.020 0.000 1.351 298 F HN 0.885 nan 8.300 nan 0.000 0.504 299 G N 1.838 110.737 108.800 0.165 0.000 2.527 299 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.268 299 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.268 299 G C 0.818 175.753 174.900 0.058 0.000 1.175 299 G CA 0.142 45.300 45.100 0.096 0.000 0.962 299 G HN 0.520 nan 8.290 nan 0.000 0.560 300 S N 0.735 116.464 115.700 0.048 0.000 2.634 300 S HA 0.475 4.945 4.470 -0.000 0.000 0.221 300 S C 0.692 175.308 174.600 0.028 0.000 0.952 300 S CA 0.966 59.183 58.200 0.028 0.000 0.930 300 S CB -0.112 63.101 63.200 0.021 0.000 0.780 300 S HN 1.624 nan 8.310 nan 0.000 0.498 301 S N 1.540 117.269 115.700 0.050 0.000 2.532 301 S HA 0.534 5.004 4.470 -0.000 0.000 0.299 301 S C -0.822 173.807 174.600 0.047 0.000 1.105 301 S CA -0.988 57.241 58.200 0.048 0.000 1.018 301 S CB 1.079 64.320 63.200 0.069 0.000 1.021 301 S HN 0.038 nan 8.310 nan 0.000 0.483 302 N N 1.756 120.461 118.700 0.009 0.000 2.513 302 N HA 0.561 5.301 4.740 -0.000 0.000 0.274 302 N C -0.742 174.777 175.510 0.015 0.000 1.189 302 N CA 0.084 53.120 53.050 -0.022 0.000 0.975 302 N CB 1.422 39.883 38.487 -0.043 0.000 1.157 302 N HN 0.759 nan 8.380 nan 0.000 0.465 303 T N 1.008 115.562 114.554 -0.001 0.000 2.971 303 T HA 0.226 4.576 4.350 -0.000 0.000 0.304 303 T C -0.821 173.872 174.700 -0.012 0.000 1.038 303 T CA -0.706 61.421 62.100 0.045 0.000 1.007 303 T CB 1.759 70.733 68.868 0.176 0.000 1.055 303 T HN 0.199 nan 8.240 nan 0.000 0.451 304 E N 2.211 122.403 120.200 -0.013 0.000 2.200 304 E HA 0.473 4.823 4.350 -0.000 0.000 0.283 304 E C -0.599 175.971 176.600 -0.050 0.000 1.015 304 E CA -0.295 56.080 56.400 -0.042 0.000 0.819 304 E CB 1.911 31.584 29.700 -0.044 0.000 1.081 304 E HN 0.282 nan 8.360 nan 0.000 0.397 305 V N 4.781 124.625 119.914 -0.116 0.000 2.715 305 V HA 0.510 4.630 4.120 -0.000 0.000 0.310 305 V C 0.044 176.010 176.094 -0.213 0.000 1.054 305 V CA -0.703 61.474 62.300 -0.205 0.000 0.928 305 V CB 1.800 33.372 31.823 -0.419 0.000 1.007 305 V HN 0.484 nan 8.190 nan 0.000 0.437 306 I N 3.185 123.633 120.570 -0.202 0.000 2.500 306 I HA 0.429 4.599 4.170 -0.000 0.000 0.286 306 I C -0.819 175.225 176.117 -0.121 0.000 1.063 306 I CA -0.575 60.653 61.300 -0.119 0.000 1.062 306 I CB 1.678 39.678 38.000 -0.000 0.000 1.223 306 I HN 0.638 nan 8.210 nan 0.000 0.435 307 H N 4.523 123.645 119.070 0.087 0.000 2.511 307 H HA 0.401 4.957 4.556 -0.000 0.000 0.346 307 H C -0.026 175.343 175.328 0.069 0.000 1.128 307 H CA -0.177 55.954 56.048 0.139 0.000 1.342 307 H CB 0.935 30.753 29.762 0.094 0.000 1.470 307 H HN 0.426 nan 8.280 nan 0.000 0.546 308 N N 2.351 121.220 118.700 0.281 0.000 2.827 308 N HA 0.077 4.817 4.740 -0.000 0.000 0.240 308 N C -2.049 173.678 175.510 0.363 0.000 1.352 308 N CA -0.542 52.626 53.050 0.195 0.000 0.760 308 N CB 0.219 38.807 38.487 0.169 0.000 1.426 308 N HN 0.609 nan 8.380 nan 0.000 0.561 309 Y N -0.891 119.472 120.300 0.105 0.000 2.677 309 Y HA 0.663 5.213 4.550 -0.000 0.000 0.334 309 Y C 0.491 176.265 175.900 -0.209 0.000 1.196 309 Y CA -0.749 57.384 58.100 0.055 0.000 1.059 309 Y CB 0.794 39.340 38.460 0.144 0.000 1.315 309 Y HN 0.299 nan 8.280 nan 0.000 0.455 310 G N 1.226 110.096 108.800 0.118 0.000 2.207 310 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 310 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 310 G C -0.483 174.323 174.900 -0.158 0.000 1.053 310 G CA 0.121 45.235 45.100 0.023 0.000 0.764 310 G HN 1.111 nan 8.290 nan 0.000 0.495 311 H N 0.084 119.154 119.070 0.001 0.000 2.566 311 H HA 0.419 4.975 4.556 -0.000 0.000 0.280 311 H C 2.259 177.147 175.328 -0.732 0.000 1.042 311 H CA 1.045 56.977 56.048 -0.194 0.000 1.168 311 H CB 0.026 29.770 29.762 -0.030 0.000 1.340 311 H HN 1.084 nan 8.280 nan 0.000 0.597 312 G N 0.986 109.599 108.800 -0.312 0.000 2.698 312 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.346 312 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.346 312 G C 1.460 176.182 174.900 -0.296 0.000 1.287 312 G CA 0.559 45.515 45.100 -0.240 0.000 0.990 312 G HN 0.600 nan 8.290 nan 0.000 0.545 313 G N -0.733 107.937 108.800 -0.217 0.000 3.523 313 G HA2 0.488 4.448 3.960 -0.000 0.000 0.270 313 G HA3 0.488 4.448 3.960 -0.000 0.000 0.270 313 G C 0.457 175.241 174.900 -0.193 0.000 1.134 313 G CA 1.095 46.159 45.100 -0.060 0.000 0.825 313 G HN 1.253 nan 8.290 nan 0.000 0.534 314 Y N -3.610 116.601 120.300 -0.148 0.000 2.768 314 Y HA 0.402 4.952 4.550 -0.000 0.000 0.249 314 Y C 1.636 177.479 175.900 -0.095 0.000 1.146 314 Y CA -1.232 56.730 58.100 -0.229 0.000 1.171 314 Y CB -0.267 37.963 38.460 -0.383 0.000 1.249 314 Y HN -0.067 nan 8.280 nan 0.000 0.567 315 G N 1.877 110.648 108.800 -0.047 0.000 2.469 315 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 315 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 315 G C 1.380 176.318 174.900 0.063 0.000 1.150 315 G CA 1.708 46.812 45.100 0.007 0.000 0.763 315 G HN 0.458 nan 8.290 nan 0.000 0.561 316 L N 0.039 121.282 121.223 0.033 0.000 2.044 316 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 316 L C 3.158 180.179 176.870 0.252 0.000 1.075 316 L CA 1.430 56.321 54.840 0.084 0.000 0.747 316 L CB -0.834 41.215 42.059 -0.016 0.000 0.903 316 L HN 0.128 nan 8.230 nan 0.000 0.435 317 T N -0.224 114.337 114.554 0.011 0.000 2.822 317 T HA -0.199 4.151 4.350 -0.000 0.000 0.270 317 T C 1.553 176.267 174.700 0.025 0.000 1.064 317 T CA 1.432 63.349 62.100 -0.306 0.000 1.131 317 T CB 0.002 68.403 68.868 -0.779 0.000 0.858 317 T HN 0.276 nan 8.240 nan 0.000 0.483 318 I N 0.658 121.346 120.570 0.198 0.000 4.160 318 I HA 0.094 4.263 4.170 -0.000 0.000 0.325 318 I C 2.033 178.271 176.117 0.202 0.000 1.455 318 I CA -0.205 61.252 61.300 0.261 0.000 1.142 318 I CB 0.131 38.305 38.000 0.290 0.000 1.262 318 I HN 0.308 nan 8.210 nan 0.000 0.483 319 H N 0.557 119.719 119.070 0.154 0.000 2.289 319 H HA -0.321 4.235 4.556 -0.000 0.000 0.296 319 H C 1.881 177.266 175.328 0.095 0.000 1.091 319 H CA 1.996 58.088 56.048 0.074 0.000 1.274 319 H CB -1.171 28.684 29.762 0.156 0.000 1.364 319 H HN 0.616 nan 8.280 nan 0.000 0.490 320 W N 2.969 123.741 121.300 -0.881 0.000 2.342 320 W HA -0.134 4.526 4.660 -0.000 0.000 0.297 320 W C 2.570 178.901 176.519 -0.314 0.000 1.213 320 W CA 1.674 58.647 57.345 -0.619 0.000 1.251 320 W CB -0.394 28.633 29.460 -0.722 0.000 1.136 320 W HN 0.408 nan 8.180 nan 0.000 0.526 321 G N 0.413 109.143 108.800 -0.116 0.000 2.459 321 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 321 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 321 G C 1.481 176.001 174.900 -0.633 0.000 1.183 321 G CA 1.629 46.657 45.100 -0.120 0.000 0.776 321 G HN 0.345 nan 8.290 nan 0.000 0.552 322 C N 1.089 119.913 119.300 -0.793 0.000 2.432 322 C HA 0.145 4.605 4.460 -0.000 0.000 0.277 322 C C 3.552 178.203 174.990 -0.564 0.000 1.249 322 C CA 0.766 59.223 59.018 -0.934 0.000 1.725 322 C CB -1.166 26.244 27.740 -0.550 0.000 2.028 322 C HN 0.586 nan 8.230 nan 0.000 0.477 323 A N 0.608 123.131 122.820 -0.495 0.000 1.958 323 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 323 A C 2.140 179.409 177.584 -0.525 0.000 1.178 323 A CA 1.776 53.521 52.037 -0.487 0.000 0.642 323 A CB -0.661 17.977 19.000 -0.603 0.000 0.816 323 A HN 0.661 nan 8.150 nan 0.000 0.453 324 L N -1.378 119.466 121.223 -0.631 0.000 2.005 324 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 324 L C 2.692 179.437 176.870 -0.209 0.000 1.072 324 L CA 1.785 56.368 54.840 -0.429 0.000 0.744 324 L CB -0.655 41.189 42.059 -0.359 0.000 0.895 324 L HN 0.451 nan 8.230 nan 0.000 0.433 325 E N 0.353 120.432 120.200 -0.201 0.000 2.086 325 E HA -0.218 4.132 4.350 -0.000 0.000 0.200 325 E C 2.062 178.640 176.600 -0.037 0.000 1.012 325 E CA 1.708 58.071 56.400 -0.062 0.000 0.812 325 E CB -0.341 29.292 29.700 -0.112 0.000 0.743 325 E HN 0.188 nan 8.360 nan 0.000 0.453 326 V N 0.661 120.511 119.914 -0.105 0.000 2.287 326 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 326 V C 2.373 178.507 176.094 0.067 0.000 1.053 326 V CA 1.971 64.256 62.300 -0.026 0.000 1.027 326 V CB -1.063 30.718 31.823 -0.071 0.000 0.646 326 V HN 0.495 nan 8.190 nan 0.000 0.447 327 A N -0.384 122.450 122.820 0.024 0.000 1.917 327 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 327 A C 2.320 180.108 177.584 0.341 0.000 1.182 327 A CA 2.437 54.585 52.037 0.184 0.000 0.633 327 A CB -0.558 18.474 19.000 0.054 0.000 0.819 327 A HN 0.566 nan 8.150 nan 0.000 0.448 328 K N -0.251 120.252 120.400 0.172 0.000 2.001 328 K HA -0.151 4.169 4.320 -0.000 0.000 0.214 328 K C 1.912 178.607 176.600 0.159 0.000 1.050 328 K CA 1.865 58.250 56.287 0.163 0.000 0.934 328 K CB -0.395 32.164 32.500 0.099 0.000 0.718 328 K HN 0.497 nan 8.250 nan 0.000 0.443 329 L N 0.083 121.382 121.223 0.126 0.000 2.083 329 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 329 L C 2.504 179.421 176.870 0.077 0.000 1.083 329 L CA 1.033 55.924 54.840 0.086 0.000 0.752 329 L CB -0.613 41.491 42.059 0.075 0.000 0.899 329 L HN 0.233 nan 8.230 nan 0.000 0.433 330 F N 1.468 121.410 119.950 -0.013 0.000 2.161 330 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 330 F C 2.167 177.863 175.800 -0.174 0.000 1.089 330 F CA 1.408 59.355 58.000 -0.089 0.000 1.282 330 F CB -0.561 38.391 39.000 -0.081 0.000 1.010 330 F HN -0.028 nan 8.300 nan 0.000 0.485 331 G N 0.753 109.547 108.800 -0.010 0.000 2.421 331 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 331 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 331 G C 1.775 176.560 174.900 -0.193 0.000 1.171 331 G CA 0.705 45.737 45.100 -0.113 0.000 0.775 331 G HN 0.190 nan 8.290 nan 0.000 0.543 332 K N 0.431 120.780 120.400 -0.084 0.000 2.044 332 K HA -0.075 4.245 4.320 -0.000 0.000 0.210 332 K C 2.587 179.089 176.600 -0.163 0.000 1.049 332 K CA 0.917 57.154 56.287 -0.083 0.000 0.927 332 K CB -1.224 31.253 32.500 -0.038 0.000 0.713 332 K HN 0.245 nan 8.250 nan 0.000 0.443 333 V N 2.016 121.790 119.914 -0.234 0.000 2.282 333 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 333 V C 2.473 178.357 176.094 -0.350 0.000 1.057 333 V CA 1.646 63.777 62.300 -0.283 0.000 1.032 333 V CB -0.413 31.197 31.823 -0.356 0.000 0.645 333 V HN 0.233 nan 8.190 nan 0.000 0.447 334 L N -0.656 120.254 121.223 -0.522 0.000 2.083 334 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 334 L C 2.527 179.264 176.870 -0.223 0.000 1.083 334 L CA 1.648 56.236 54.840 -0.420 0.000 0.752 334 L CB -0.695 41.064 42.059 -0.501 0.000 0.899 334 L HN 0.419 nan 8.230 nan 0.000 0.433 335 E N 0.268 120.365 120.200 -0.171 0.000 2.038 335 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 335 E C 2.036 178.584 176.600 -0.087 0.000 1.000 335 E CA 1.501 57.845 56.400 -0.094 0.000 0.803 335 E CB -0.169 29.495 29.700 -0.059 0.000 0.750 335 E HN 0.560 nan 8.360 nan 0.000 0.448 336 E N 0.680 120.821 120.200 -0.098 0.000 2.130 336 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 336 E C 1.940 178.492 176.600 -0.080 0.000 0.998 336 E CA 0.829 57.181 56.400 -0.080 0.000 0.806 336 E CB -0.209 29.441 29.700 -0.084 0.000 0.738 336 E HN 0.197 nan 8.360 nan 0.000 0.459 337 R N 0.594 121.031 120.500 -0.105 0.000 2.323 337 R HA 0.040 4.380 4.340 -0.000 0.000 0.198 337 R C 0.071 176.328 176.300 -0.071 0.000 0.988 337 R CA 0.078 56.125 56.100 -0.089 0.000 1.041 337 R CB -0.082 30.150 30.300 -0.113 0.000 0.926 337 R HN 0.125 nan 8.270 nan 0.000 0.476 338 N N 0.446 119.105 118.700 -0.069 0.000 2.780 338 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 338 N C -0.480 175.001 175.510 -0.048 0.000 1.102 338 N CA 1.112 54.132 53.050 -0.049 0.000 0.697 338 N CB -1.014 37.452 38.487 -0.035 0.000 1.028 338 N HN 0.178 nan 8.380 nan 0.000 0.554 339 L N 0.000 121.181 121.223 -0.070 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 339 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502