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 1ddo_1_G 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 0.000 176.344 176.300 0.074 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 R N 1.291 121.823 120.500 0.053 0.000 2.242 2 R HA 0.628 4.968 4.340 -0.000 0.000 0.334 2 R C -1.161 175.168 176.300 0.048 0.000 1.071 2 R CA -0.538 55.586 56.100 0.041 0.000 0.922 2 R CB 0.801 31.114 30.300 0.022 0.000 1.023 2 R HN 0.458 nan 8.270 nan 0.000 0.458 3 V N 4.023 123.960 119.914 0.038 0.000 2.555 3 V HA 0.406 4.526 4.120 -0.000 0.000 0.302 3 V C -0.209 175.846 176.094 -0.064 0.000 1.038 3 V CA -0.827 61.489 62.300 0.026 0.000 0.887 3 V CB 2.231 34.065 31.823 0.018 0.000 0.991 3 V HN 0.404 nan 8.190 nan 0.000 0.434 4 V N 4.863 124.724 119.914 -0.088 0.000 2.483 4 V HA 0.453 4.573 4.120 -0.000 0.000 0.297 4 V C -0.472 175.544 176.094 -0.130 0.000 1.027 4 V CA -0.553 61.629 62.300 -0.196 0.000 0.855 4 V CB 2.230 33.891 31.823 -0.270 0.000 0.995 4 V HN 0.619 nan 8.190 nan 0.000 0.424 5 V N 6.496 126.317 119.914 -0.155 0.000 2.370 5 V HA 0.480 4.600 4.120 -0.000 0.000 0.279 5 V C -0.009 176.065 176.094 -0.032 0.000 1.029 5 V CA -0.394 61.859 62.300 -0.078 0.000 0.870 5 V CB 1.611 33.375 31.823 -0.097 0.000 0.984 5 V HN 0.653 nan 8.190 nan 0.000 0.451 6 I N 4.804 125.402 120.570 0.046 0.000 2.297 6 I HA 0.723 4.893 4.170 -0.000 0.000 0.291 6 I C 0.702 176.871 176.117 0.086 0.000 1.033 6 I CA 0.074 61.432 61.300 0.097 0.000 1.253 6 I CB 1.142 39.235 38.000 0.155 0.000 1.396 6 I HN 0.869 nan 8.210 nan 0.000 0.476 7 G N 4.358 113.188 108.800 0.049 0.000 2.764 7 G HA2 0.214 4.174 3.960 -0.000 0.000 0.678 7 G HA3 0.214 4.174 3.960 -0.000 0.000 0.678 7 G C -0.579 174.335 174.900 0.025 0.000 1.341 7 G CA -0.281 44.841 45.100 0.037 0.000 0.836 7 G HN 0.823 nan 8.290 nan 0.000 0.632 8 A N 0.917 123.737 122.820 -0.000 0.000 2.676 8 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 8 A C 1.214 178.891 177.584 0.155 0.000 1.132 8 A CA 1.123 53.238 52.037 0.130 0.000 0.972 8 A CB -0.070 19.071 19.000 0.235 0.000 1.197 8 A HN 2.089 nan 8.150 nan 0.000 0.524 9 G N -1.367 107.502 108.800 0.115 0.000 2.525 9 G HA2 0.367 4.327 3.960 -0.000 0.000 0.287 9 G HA3 0.367 4.327 3.960 -0.000 0.000 0.287 9 G C 1.150 176.093 174.900 0.071 0.000 1.350 9 G CA 0.371 45.539 45.100 0.114 0.000 1.039 9 G HN 0.483 nan 8.290 nan 0.000 0.513 10 V N 0.101 120.040 119.914 0.041 0.000 2.332 10 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 10 V C 2.669 178.763 176.094 -0.000 0.000 1.055 10 V CA 1.770 64.063 62.300 -0.012 0.000 1.038 10 V CB -0.612 31.196 31.823 -0.025 0.000 0.651 10 V HN 0.532 nan 8.190 nan 0.000 0.450 11 I N 1.000 121.569 120.570 -0.000 0.000 2.099 11 I HA -0.175 3.995 4.170 -0.000 0.000 0.239 11 I C 2.774 178.900 176.117 0.015 0.000 1.066 11 I CA 2.106 63.397 61.300 -0.015 0.000 1.324 11 I CB -2.224 35.763 38.000 -0.021 0.000 1.037 11 I HN 0.429 nan 8.210 nan 0.000 0.401 12 G N 1.505 110.330 108.800 0.042 0.000 2.459 12 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 12 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 12 G C 1.840 176.743 174.900 0.004 0.000 1.183 12 G CA 0.598 45.714 45.100 0.026 0.000 0.776 12 G HN 0.298 nan 8.290 nan 0.000 0.552 13 L N 1.000 122.242 121.223 0.032 0.000 2.013 13 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 13 L C 3.301 180.182 176.870 0.018 0.000 1.073 13 L CA 1.719 56.581 54.840 0.036 0.000 0.753 13 L CB -0.726 41.374 42.059 0.068 0.000 0.890 13 L HN 0.275 nan 8.230 nan 0.000 0.432 14 S N -0.653 115.069 115.700 0.036 0.000 2.353 14 S HA -0.192 4.278 4.470 -0.000 0.000 0.222 14 S C 1.965 176.557 174.600 -0.013 0.000 1.035 14 S CA 1.948 60.219 58.200 0.119 0.000 1.025 14 S CB -0.786 62.548 63.200 0.223 0.000 0.902 14 S HN 0.431 nan 8.310 nan 0.000 0.440 15 T N 2.856 117.368 114.554 -0.069 0.000 2.665 15 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 15 T C 2.194 176.822 174.700 -0.121 0.000 1.035 15 T CA 1.412 63.431 62.100 -0.135 0.000 1.151 15 T CB -0.792 68.014 68.868 -0.103 0.000 0.862 15 T HN 0.513 nan 8.240 nan 0.000 0.438 16 A N 1.583 124.351 122.820 -0.086 0.000 1.859 16 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 16 A C 2.326 179.875 177.584 -0.059 0.000 1.198 16 A CA 1.520 53.499 52.037 -0.096 0.000 0.629 16 A CB -1.113 17.819 19.000 -0.112 0.000 0.830 16 A HN 0.468 nan 8.150 nan 0.000 0.446 17 L N -0.601 120.604 121.223 -0.030 0.000 1.990 17 L HA -0.273 4.067 4.340 -0.000 0.000 0.213 17 L C 2.767 179.660 176.870 0.037 0.000 1.072 17 L CA 2.384 57.231 54.840 0.013 0.000 0.755 17 L CB -0.640 41.470 42.059 0.085 0.000 0.889 17 L HN 0.638 nan 8.230 nan 0.000 0.432 18 C N 0.245 119.523 119.300 -0.037 0.000 2.413 18 C HA -0.217 4.243 4.460 -0.000 0.000 0.276 18 C C 2.700 177.599 174.990 -0.152 0.000 1.248 18 C CA 0.954 59.883 59.018 -0.148 0.000 1.742 18 C CB -0.857 26.601 27.740 -0.471 0.000 2.017 18 C HN 0.528 nan 8.230 nan 0.000 0.481 19 I N -0.532 119.938 120.570 -0.167 0.000 2.202 19 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 19 I C 2.736 178.782 176.117 -0.117 0.000 1.091 19 I CA 1.849 63.021 61.300 -0.212 0.000 1.368 19 I CB -0.883 36.902 38.000 -0.359 0.000 1.058 19 I HN 0.528 nan 8.210 nan 0.000 0.410 20 H N 1.161 120.150 119.070 -0.136 0.000 2.387 20 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 20 H C 2.029 177.349 175.328 -0.012 0.000 1.099 20 H CA 1.909 57.922 56.048 -0.058 0.000 1.315 20 H CB 0.122 29.833 29.762 -0.085 0.000 1.380 20 H HN 0.400 nan 8.280 nan 0.000 0.513 21 E N 0.095 120.400 120.200 0.174 0.000 2.077 21 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 21 E C 2.571 179.187 176.600 0.027 0.000 0.989 21 E CA 0.770 57.262 56.400 0.154 0.000 0.800 21 E CB 0.075 29.866 29.700 0.152 0.000 0.746 21 E HN 0.339 nan 8.360 nan 0.000 0.452 22 R N -0.779 119.647 120.500 -0.124 0.000 2.093 22 R HA -0.086 4.254 4.340 -0.000 0.000 0.224 22 R C 1.222 177.359 176.300 -0.272 0.000 1.101 22 R CA 0.996 56.927 56.100 -0.282 0.000 0.979 22 R CB 0.086 30.062 30.300 -0.539 0.000 0.877 22 R HN 0.192 nan 8.270 nan 0.000 0.441 23 Y N -1.100 119.214 120.300 0.024 0.000 2.457 23 Y HA 0.079 4.629 4.550 -0.000 0.000 0.263 23 Y C 1.720 177.611 175.900 -0.014 0.000 1.164 23 Y CA -0.023 58.102 58.100 0.042 0.000 1.274 23 Y CB -0.358 38.199 38.460 0.162 0.000 1.097 23 Y HN 0.214 nan 8.280 nan 0.000 0.523 24 H N -0.243 118.766 119.070 -0.102 0.000 2.524 24 H HA -0.084 4.472 4.556 -0.000 0.000 0.282 24 H C 1.872 177.174 175.328 -0.042 0.000 1.016 24 H CA 1.244 57.173 56.048 -0.199 0.000 1.270 24 H CB 0.594 30.096 29.762 -0.435 0.000 1.394 24 H HN 0.453 nan 8.280 nan 0.000 0.568 25 S N -0.259 115.443 115.700 0.004 0.000 2.339 25 S HA -0.052 4.418 4.470 -0.000 0.000 0.213 25 S C 1.864 176.468 174.600 0.007 0.000 1.033 25 S CA 0.616 58.810 58.200 -0.011 0.000 0.950 25 S CB -0.724 62.501 63.200 0.042 0.000 0.893 25 S HN 0.100 nan 8.310 nan 0.000 0.492 26 V N 2.547 122.509 119.914 0.080 0.000 3.559 26 V HA 0.304 4.424 4.120 -0.000 0.000 0.272 26 V C 0.043 176.171 176.094 0.058 0.000 1.235 26 V CA 0.681 63.034 62.300 0.088 0.000 1.192 26 V CB -1.614 30.304 31.823 0.158 0.000 0.930 26 V HN 0.426 nan 8.190 nan 0.000 0.492 27 L N -0.304 120.933 121.223 0.024 0.000 2.611 27 L HA 0.287 4.627 4.340 -0.000 0.000 0.263 27 L C 0.817 177.647 176.870 -0.068 0.000 0.969 27 L CA -0.298 54.538 54.840 -0.006 0.000 0.894 27 L CB 2.012 44.095 42.059 0.040 0.000 1.229 27 L HN 0.044 nan 8.230 nan 0.000 0.416 28 Q N 3.067 122.829 119.800 -0.063 0.000 1.927 28 Q HA -0.118 4.222 4.340 -0.000 0.000 0.210 28 Q C -0.936 175.006 176.000 -0.096 0.000 1.001 28 Q CA 1.558 57.309 55.803 -0.087 0.000 0.862 28 Q CB -0.531 28.177 28.738 -0.049 0.000 0.934 28 Q HN 0.520 nan 8.270 nan 0.000 0.420 29 P HA 0.146 nan 4.420 nan 0.000 0.231 29 P C -0.871 176.448 177.300 0.033 0.000 1.833 29 P CA -0.180 62.917 63.100 -0.005 0.000 1.023 29 P CB -0.162 31.543 31.700 0.009 0.000 1.643 30 L N 1.130 122.377 121.223 0.040 0.000 2.540 30 L HA 0.183 4.523 4.340 -0.000 0.000 0.276 30 L C -0.084 176.858 176.870 0.120 0.000 1.212 30 L CA 0.944 55.839 54.840 0.092 0.000 0.893 30 L CB -0.543 41.580 42.059 0.107 0.000 1.138 30 L HN 0.092 nan 8.230 nan 0.000 0.491 31 D N 4.546 125.006 120.400 0.099 0.000 2.481 31 D HA 0.324 4.964 4.640 -0.000 0.000 0.246 31 D C -1.345 174.995 176.300 0.067 0.000 1.109 31 D CA -0.301 53.757 54.000 0.096 0.000 0.845 31 D CB 1.660 42.508 40.800 0.080 0.000 1.160 31 D HN 0.341 nan 8.370 nan 0.000 0.534 32 V N 3.972 123.931 119.914 0.075 0.000 2.483 32 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 32 V C 0.192 176.276 176.094 -0.016 0.000 1.035 32 V CA -0.559 61.749 62.300 0.012 0.000 0.896 32 V CB 1.921 33.753 31.823 0.016 0.000 0.986 32 V HN 0.393 nan 8.190 nan 0.000 0.447 33 K N 2.615 122.965 120.400 -0.084 0.000 2.482 33 K HA 0.816 5.136 4.320 -0.000 0.000 0.257 33 K C -1.788 174.692 176.600 -0.201 0.000 0.969 33 K CA -0.811 55.444 56.287 -0.054 0.000 0.842 33 K CB 2.884 35.388 32.500 0.006 0.000 1.359 33 K HN 0.377 nan 8.250 nan 0.000 0.441 34 V N 2.696 122.523 119.914 -0.146 0.000 2.483 34 V HA 0.368 4.488 4.120 -0.000 0.000 0.297 34 V C -1.441 174.812 176.094 0.264 0.000 1.027 34 V CA -0.836 61.370 62.300 -0.157 0.000 0.855 34 V CB 1.061 32.564 31.823 -0.533 0.000 0.995 34 V HN 0.567 nan 8.190 nan 0.000 0.424 35 Y N 2.729 123.097 120.300 0.113 0.000 2.377 35 Y HA 0.864 5.414 4.550 -0.000 0.000 0.339 35 Y C 0.349 176.252 175.900 0.006 0.000 1.011 35 Y CA -1.472 56.716 58.100 0.146 0.000 1.093 35 Y CB 2.029 40.538 38.460 0.081 0.000 1.201 35 Y HN 0.761 nan 8.280 nan 0.000 0.455 36 A N 1.891 124.745 122.820 0.056 0.000 2.577 36 A HA 0.432 4.752 4.320 -0.000 0.000 0.297 36 A C -0.199 177.162 177.584 -0.372 0.000 1.060 36 A CA -0.654 51.197 52.037 -0.309 0.000 0.697 36 A CB 0.929 19.505 19.000 -0.708 0.000 1.281 36 A HN 0.646 nan 8.150 nan 0.000 0.402 37 D N 0.620 120.840 120.400 -0.300 0.000 2.348 37 D HA 0.075 4.715 4.640 -0.000 0.000 0.211 37 D C 0.419 176.560 176.300 -0.265 0.000 0.998 37 D CA 0.608 54.465 54.000 -0.238 0.000 0.873 37 D CB 0.250 40.912 40.800 -0.230 0.000 0.925 37 D HN 0.505 nan 8.370 nan 0.000 0.524 38 R N -0.862 119.418 120.500 -0.366 0.000 2.651 38 R HA 0.559 4.899 4.340 -0.000 0.000 0.278 38 R C -1.400 174.713 176.300 -0.313 0.000 1.010 38 R CA -0.694 55.280 56.100 -0.210 0.000 0.896 38 R CB 1.597 31.837 30.300 -0.100 0.000 1.211 38 R HN -0.108 nan 8.270 nan 0.000 0.456 39 F N -0.663 119.382 119.950 0.157 0.000 2.629 39 F HA 0.324 4.851 4.527 -0.000 0.000 0.316 39 F C 0.794 176.735 175.800 0.234 0.000 1.081 39 F CA -0.721 57.386 58.000 0.178 0.000 0.954 39 F CB 2.098 41.182 39.000 0.141 0.000 1.337 39 F HN 0.337 nan 8.300 nan 0.000 0.474 40 T N 2.932 117.707 114.554 0.368 0.000 2.937 40 T HA 0.113 4.463 4.350 -0.000 0.000 0.316 40 T C -1.602 173.218 174.700 0.199 0.000 1.079 40 T CA -0.952 61.273 62.100 0.209 0.000 1.131 40 T CB 0.596 69.537 68.868 0.122 0.000 1.000 40 T HN 0.413 nan 8.240 nan 0.000 0.549 41 P HA 0.154 nan 4.420 nan 0.000 0.256 41 P C 0.368 177.535 177.300 -0.222 0.000 1.335 41 P CA 0.206 63.209 63.100 -0.162 0.000 0.808 41 P CB -0.372 31.110 31.700 -0.363 0.000 1.305 42 F N 0.152 120.168 119.950 0.110 0.000 2.797 42 F HA 0.047 4.574 4.527 -0.000 0.000 0.302 42 F C 1.887 177.756 175.800 0.115 0.000 1.130 42 F CA 0.186 58.248 58.000 0.103 0.000 1.387 42 F CB -0.952 38.099 39.000 0.084 0.000 1.107 42 F HN -0.062 nan 8.300 nan 0.000 0.577 43 T N -3.161 111.544 114.554 0.251 0.000 2.770 43 T HA 0.117 4.467 4.350 -0.000 0.000 0.281 43 T C 1.494 176.321 174.700 0.213 0.000 0.981 43 T CA -0.102 62.145 62.100 0.244 0.000 0.955 43 T CB 1.090 70.076 68.868 0.196 0.000 1.060 43 T HN 0.010 nan 8.240 nan 0.000 0.531 44 T N 0.822 115.519 114.554 0.238 0.000 2.777 44 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 44 T C 2.181 176.920 174.700 0.065 0.000 1.040 44 T CA 1.753 63.932 62.100 0.132 0.000 1.141 44 T CB -0.967 67.951 68.868 0.084 0.000 0.868 44 T HN 0.784 nan 8.240 nan 0.000 0.444 45 T N 2.544 117.144 114.554 0.078 0.000 2.653 45 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 45 T C 1.592 176.304 174.700 0.019 0.000 1.035 45 T CA 1.533 63.660 62.100 0.045 0.000 1.154 45 T CB -0.649 68.257 68.868 0.062 0.000 0.862 45 T HN 0.469 nan 8.240 nan 0.000 0.441 46 D N 0.408 120.825 120.400 0.028 0.000 2.315 46 D HA -0.075 4.565 4.640 -0.000 0.000 0.211 46 D C 1.769 178.012 176.300 -0.094 0.000 0.977 46 D CA 0.748 54.733 54.000 -0.026 0.000 0.894 46 D CB 0.009 40.793 40.800 -0.025 0.000 0.910 46 D HN 0.293 nan 8.370 nan 0.000 0.490 47 V N 0.766 120.638 119.914 -0.070 0.000 3.307 47 V HA 0.091 4.211 4.120 -0.000 0.000 0.253 47 V C 1.065 177.100 176.094 -0.098 0.000 1.149 47 V CA 0.154 62.382 62.300 -0.120 0.000 1.112 47 V CB 0.140 31.933 31.823 -0.050 0.000 0.777 47 V HN 0.091 nan 8.190 nan 0.000 0.464 48 A N 0.471 123.255 122.820 -0.059 0.000 2.524 48 A HA 0.484 4.804 4.320 -0.000 0.000 0.250 48 A C 1.781 179.333 177.584 -0.054 0.000 1.078 48 A CA 0.609 52.620 52.037 -0.044 0.000 0.761 48 A CB 0.275 19.255 19.000 -0.032 0.000 1.012 48 A HN 0.547 nan 8.150 nan 0.000 0.500 49 A N 2.702 125.502 122.820 -0.032 0.000 1.915 49 A HA 0.148 4.468 4.320 -0.000 0.000 0.220 49 A C 2.215 179.765 177.584 -0.056 0.000 1.198 49 A CA 2.399 54.420 52.037 -0.027 0.000 0.647 49 A CB -1.041 17.961 19.000 0.002 0.000 0.825 49 A HN 2.765 nan 8.150 nan 0.000 0.456 50 G N -2.908 105.853 108.800 -0.065 0.000 2.157 50 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.239 50 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.239 50 G C 0.059 174.921 174.900 -0.064 0.000 0.982 50 G CA 0.297 45.360 45.100 -0.062 0.000 0.650 50 G HN 1.332 nan 8.290 nan 0.000 0.527 51 L N 0.328 121.486 121.223 -0.109 0.000 2.349 51 L HA 0.729 5.069 4.340 -0.000 0.000 0.275 51 L C 0.303 177.128 176.870 -0.075 0.000 1.115 51 L CA -1.513 53.248 54.840 -0.131 0.000 0.820 51 L CB 0.562 42.438 42.059 -0.304 0.000 1.135 51 L HN 0.214 nan 8.230 nan 0.000 0.445 52 W N 7.034 128.233 121.300 -0.169 0.000 2.387 52 W HA 0.497 5.157 4.660 -0.000 0.000 0.310 52 W C -0.524 175.820 176.519 -0.291 0.000 1.181 52 W CA -0.104 57.169 57.345 -0.120 0.000 1.333 52 W CB 0.209 29.700 29.460 0.051 0.000 1.286 52 W HN 0.709 nan 8.180 nan 0.000 0.455 53 Q N 7.478 126.872 119.800 -0.676 0.000 2.548 53 Q HA 0.231 4.571 4.340 -0.000 0.000 0.232 53 Q C -2.733 172.668 176.000 -0.997 0.000 0.838 53 Q CA -1.304 53.922 55.803 -0.961 0.000 1.032 53 Q CB 1.622 29.942 28.738 -0.696 0.000 1.548 53 Q HN 0.166 nan 8.270 nan 0.000 0.479 54 P HA 0.128 nan 4.420 nan 0.000 0.275 54 P C -0.915 176.260 177.300 -0.208 0.000 1.266 54 P CA -0.112 62.624 63.100 -0.608 0.000 0.793 54 P CB 0.373 31.747 31.700 -0.543 0.000 1.074 55 Y N -0.761 119.558 120.300 0.031 0.000 2.321 55 Y HA -0.014 4.536 4.550 -0.000 0.000 0.353 55 Y C 2.409 178.598 175.900 0.482 0.000 1.276 55 Y CA 1.027 59.273 58.100 0.244 0.000 1.545 55 Y CB -0.428 38.156 38.460 0.207 0.000 1.377 55 Y HN 0.386 nan 8.280 nan 0.000 0.650 56 T N -2.661 112.269 114.554 0.628 0.000 3.043 56 T HA 0.000 4.350 4.350 -0.000 0.000 0.263 56 T C 0.534 175.463 174.700 0.381 0.000 1.094 56 T CA 0.393 62.835 62.100 0.570 0.000 1.127 56 T CB -0.611 68.558 68.868 0.501 0.000 0.905 56 T HN 0.513 nan 8.240 nan 0.000 0.490 57 S N 1.075 116.986 115.700 0.351 0.000 2.565 57 S HA 0.302 4.772 4.470 -0.000 0.000 0.274 57 S C -0.071 174.673 174.600 0.241 0.000 1.309 57 S CA -0.869 57.462 58.200 0.219 0.000 1.043 57 S CB 1.019 64.297 63.200 0.130 0.000 0.939 57 S HN 0.607 nan 8.310 nan 0.000 0.504 58 E N 2.758 123.031 120.200 0.122 0.000 2.529 58 E HA 0.054 4.404 4.350 -0.000 0.000 0.259 58 E C -2.134 174.366 176.600 -0.167 0.000 0.966 58 E CA -1.194 55.179 56.400 -0.046 0.000 0.937 58 E CB 0.228 29.871 29.700 -0.096 0.000 0.923 58 E HN 0.467 nan 8.360 nan 0.000 0.468 59 P HA 0.048 nan 4.420 nan 0.000 0.293 59 P C -0.191 176.952 177.300 -0.261 0.000 1.313 59 P CA -0.337 62.579 63.100 -0.306 0.000 0.787 59 P CB 1.948 33.395 31.700 -0.422 0.000 0.910 60 S N 4.083 119.685 115.700 -0.163 0.000 2.326 60 S HA -0.074 4.396 4.470 -0.000 0.000 0.211 60 S C 0.526 175.043 174.600 -0.139 0.000 1.031 60 S CA 0.448 58.567 58.200 -0.136 0.000 0.985 60 S CB -1.311 61.832 63.200 -0.094 0.000 0.961 60 S HN 0.608 nan 8.310 nan 0.000 0.436 61 N N 3.724 122.358 118.700 -0.110 0.000 2.315 61 N HA 0.030 4.770 4.740 -0.000 0.000 0.270 61 N C -1.669 173.732 175.510 -0.182 0.000 1.329 61 N CA -0.311 52.673 53.050 -0.110 0.000 0.860 61 N CB 0.672 39.129 38.487 -0.050 0.000 1.095 61 N HN 0.413 nan 8.380 nan 0.000 0.487 62 P HA -0.318 nan 4.420 nan 0.000 0.214 62 P C 0.583 177.662 177.300 -0.368 0.000 1.164 62 P CA 1.829 64.771 63.100 -0.264 0.000 0.942 62 P CB 0.109 31.666 31.700 -0.238 0.000 0.791 63 Q N -0.544 118.875 119.800 -0.636 0.000 2.364 63 Q HA -0.130 4.209 4.340 -0.000 0.000 0.207 63 Q C 2.275 177.725 176.000 -0.916 0.000 0.970 63 Q CA 0.816 55.999 55.803 -1.032 0.000 0.888 63 Q CB -0.556 27.100 28.738 -1.804 0.000 0.951 63 Q HN 0.463 nan 8.270 nan 0.000 0.469 64 E N 1.423 121.310 120.200 -0.521 0.000 2.114 64 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 64 E C 1.848 178.528 176.600 0.134 0.000 1.008 64 E CA 1.525 57.944 56.400 0.030 0.000 0.810 64 E CB -0.060 29.664 29.700 0.039 0.000 0.739 64 E HN 0.431 nan 8.360 nan 0.000 0.456 65 A N 0.606 123.419 122.820 -0.012 0.000 1.898 65 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 65 A C 1.895 179.611 177.584 0.220 0.000 1.183 65 A CA 1.198 53.359 52.037 0.207 0.000 0.622 65 A CB -0.404 18.650 19.000 0.090 0.000 0.824 65 A HN 0.242 nan 8.150 nan 0.000 0.444 66 N N -0.399 118.323 118.700 0.036 0.000 2.166 66 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 66 N C 1.449 177.132 175.510 0.289 0.000 1.019 66 N CA 1.306 54.420 53.050 0.106 0.000 0.856 66 N CB -0.457 38.029 38.487 -0.002 0.000 0.993 66 N HN 0.680 nan 8.380 nan 0.000 0.426 67 W N 2.096 123.517 121.300 0.201 0.000 2.338 67 W HA 0.011 4.671 4.660 -0.000 0.000 0.304 67 W C 1.978 178.673 176.519 0.293 0.000 1.212 67 W CA 0.392 57.865 57.345 0.214 0.000 1.264 67 W CB -1.271 28.307 29.460 0.196 0.000 1.142 67 W HN 0.139 nan 8.180 nan 0.000 0.512 68 N N 0.251 119.286 118.700 0.558 0.000 2.069 68 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 68 N C 1.726 177.663 175.510 0.710 0.000 1.031 68 N CA 1.772 55.156 53.050 0.556 0.000 0.852 68 N CB -0.945 37.790 38.487 0.413 0.000 1.018 68 N HN 0.339 nan 8.380 nan 0.000 0.423 69 Q N 0.880 121.006 119.800 0.543 0.000 2.050 69 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 69 Q C 1.915 178.162 176.000 0.413 0.000 0.980 69 Q CA 1.483 57.551 55.803 0.441 0.000 0.840 69 Q CB 0.026 28.947 28.738 0.304 0.000 0.898 69 Q HN 0.453 nan 8.270 nan 0.000 0.424 70 Q N -0.735 119.303 119.800 0.397 0.000 2.112 70 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 70 Q C 2.094 178.339 176.000 0.409 0.000 0.987 70 Q CA 1.874 57.903 55.803 0.376 0.000 0.858 70 Q CB -0.189 28.780 28.738 0.386 0.000 0.905 70 Q HN 0.387 nan 8.270 nan 0.000 0.420 71 T N 0.959 115.793 114.554 0.466 0.000 2.708 71 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 71 T C 1.382 176.305 174.700 0.370 0.000 1.037 71 T CA 1.202 63.565 62.100 0.437 0.000 1.146 71 T CB -0.445 68.714 68.868 0.485 0.000 0.865 71 T HN 0.248 nan 8.240 nan 0.000 0.435 72 F N 2.939 123.015 119.950 0.209 0.000 2.126 72 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 72 F C 2.082 177.781 175.800 -0.167 0.000 1.096 72 F CA 1.249 59.061 58.000 -0.313 0.000 1.255 72 F CB -0.343 38.205 39.000 -0.754 0.000 0.997 72 F HN 0.088 nan 8.300 nan 0.000 0.479 73 N N -0.451 118.334 118.700 0.142 0.000 2.106 73 N HA -0.256 4.484 4.740 -0.000 0.000 0.188 73 N C 1.815 177.315 175.510 -0.018 0.000 1.029 73 N CA 1.716 54.794 53.050 0.047 0.000 0.848 73 N CB -1.351 37.221 38.487 0.142 0.000 1.007 73 N HN 0.494 nan 8.380 nan 0.000 0.423 74 Y N 2.030 122.276 120.300 -0.090 0.000 2.151 74 Y HA -0.176 4.374 4.550 -0.000 0.000 0.284 74 Y C 2.106 177.915 175.900 -0.151 0.000 1.166 74 Y CA 1.475 59.461 58.100 -0.190 0.000 1.163 74 Y CB -0.443 37.710 38.460 -0.511 0.000 0.974 74 Y HN -0.014 nan 8.280 nan 0.000 0.511 75 L N -0.533 120.569 121.223 -0.203 0.000 1.988 75 L HA -0.246 4.094 4.340 -0.000 0.000 0.207 75 L C 2.631 179.254 176.870 -0.411 0.000 1.071 75 L CA 1.382 55.980 54.840 -0.404 0.000 0.744 75 L CB -0.964 40.863 42.059 -0.388 0.000 0.893 75 L HN 0.293 nan 8.230 nan 0.000 0.433 76 L N 0.343 121.242 121.223 -0.540 0.000 2.051 76 L HA -0.304 4.036 4.340 -0.000 0.000 0.214 76 L C 2.957 179.659 176.870 -0.281 0.000 1.076 76 L CA 2.089 56.656 54.840 -0.455 0.000 0.758 76 L CB -0.428 41.380 42.059 -0.419 0.000 0.890 76 L HN 0.518 nan 8.230 nan 0.000 0.433 77 S N -1.719 113.832 115.700 -0.249 0.000 2.419 77 S HA -0.259 4.211 4.470 -0.000 0.000 0.235 77 S C 1.481 175.872 174.600 -0.348 0.000 1.019 77 S CA 1.468 59.509 58.200 -0.265 0.000 0.982 77 S CB -0.674 62.352 63.200 -0.290 0.000 0.789 77 S HN 0.579 nan 8.310 nan 0.000 0.490 78 H N 0.249 119.091 119.070 -0.380 0.000 2.539 78 H HA 0.399 4.955 4.556 -0.000 0.000 0.267 78 H C -0.083 175.073 175.328 -0.287 0.000 0.982 78 H CA -0.156 55.676 56.048 -0.360 0.000 1.146 78 H CB 0.037 29.499 29.762 -0.499 0.000 1.382 78 H HN 0.327 nan 8.280 nan 0.000 0.577 79 I N 1.213 121.683 120.570 -0.167 0.000 2.347 79 I HA 0.179 4.349 4.170 -0.000 0.000 0.294 79 I C 1.274 177.316 176.117 -0.125 0.000 1.090 79 I CA 0.654 61.861 61.300 -0.155 0.000 1.314 79 I CB 0.218 38.113 38.000 -0.174 0.000 1.423 79 I HN 0.561 nan 8.210 nan 0.000 0.503 80 G N 4.751 113.488 108.800 -0.104 0.000 2.705 80 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.193 80 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.193 80 G C 0.454 175.309 174.900 -0.076 0.000 1.015 80 G CA 0.103 45.153 45.100 -0.084 0.000 0.743 80 G HN 0.610 nan 8.290 nan 0.000 0.476 81 S N 1.872 117.519 115.700 -0.088 0.000 2.572 81 S HA 0.503 4.973 4.470 -0.000 0.000 0.279 81 S C -0.523 174.044 174.600 -0.055 0.000 1.341 81 S CA -0.042 58.117 58.200 -0.067 0.000 1.043 81 S CB 1.410 64.572 63.200 -0.063 0.000 0.887 81 S HN 0.093 nan 8.310 nan 0.000 0.516 82 P HA 0.071 nan 4.420 nan 0.000 0.239 82 P C 0.329 177.613 177.300 -0.026 0.000 1.184 82 P CA 0.606 63.689 63.100 -0.027 0.000 0.760 82 P CB -0.022 31.672 31.700 -0.011 0.000 0.884 83 N N -0.464 118.218 118.700 -0.030 0.000 2.368 83 N HA 0.074 4.814 4.740 -0.000 0.000 0.178 83 N C 1.697 177.128 175.510 -0.131 0.000 1.076 83 N CA 0.652 53.681 53.050 -0.035 0.000 0.889 83 N CB -0.229 38.282 38.487 0.040 0.000 1.040 83 N HN -0.009 nan 8.380 nan 0.000 0.463 84 A N 1.659 124.381 122.820 -0.163 0.000 1.944 84 A HA -0.261 4.059 4.320 -0.000 0.000 0.222 84 A C 2.273 179.714 177.584 -0.238 0.000 1.237 84 A CA 2.495 54.385 52.037 -0.244 0.000 0.668 84 A CB -0.813 18.073 19.000 -0.190 0.000 0.830 84 A HN 0.344 nan 8.150 nan 0.000 0.471 85 A N -1.326 121.402 122.820 -0.154 0.000 2.072 85 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 85 A C 1.801 179.315 177.584 -0.117 0.000 1.156 85 A CA 1.174 53.132 52.037 -0.131 0.000 0.701 85 A CB -0.388 18.560 19.000 -0.087 0.000 0.816 85 A HN 0.560 nan 8.150 nan 0.000 0.458 86 N N -0.676 117.963 118.700 -0.102 0.000 2.396 86 N HA -0.038 4.702 4.740 -0.000 0.000 0.180 86 N C 1.441 176.894 175.510 -0.096 0.000 1.028 86 N CA 0.979 54.004 53.050 -0.042 0.000 0.893 86 N CB -0.219 38.284 38.487 0.026 0.000 0.967 86 N HN 0.584 nan 8.380 nan 0.000 0.440 87 M N -0.355 119.055 119.600 -0.316 0.000 2.618 87 M HA 0.088 4.568 4.480 -0.000 0.000 0.240 87 M C 0.485 176.583 176.300 -0.336 0.000 1.123 87 M CA 0.366 55.290 55.300 -0.627 0.000 1.060 87 M CB 0.242 32.212 32.600 -1.050 0.000 1.535 87 M HN 0.212 nan 8.290 nan 0.000 0.507 88 G N 1.465 110.134 108.800 -0.218 0.000 2.132 88 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.234 88 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.234 88 G C -0.221 174.546 174.900 -0.222 0.000 0.989 88 G CA -0.044 44.959 45.100 -0.162 0.000 0.676 88 G HN 0.452 nan 8.290 nan 0.000 0.522 89 L N 1.349 122.404 121.223 -0.279 0.000 2.325 89 L HA 0.831 5.171 4.340 -0.000 0.000 0.278 89 L C 0.467 177.218 176.870 -0.199 0.000 1.023 89 L CA 0.242 54.914 54.840 -0.279 0.000 0.811 89 L CB 1.992 43.822 42.059 -0.382 0.000 1.249 89 L HN 0.518 nan 8.230 nan 0.000 0.431 90 T N 1.030 115.487 114.554 -0.162 0.000 2.977 90 T HA 0.420 4.770 4.350 -0.000 0.000 0.345 90 T C -2.949 171.695 174.700 -0.093 0.000 1.562 90 T CA -1.326 60.702 62.100 -0.119 0.000 1.090 90 T CB 1.728 70.546 68.868 -0.083 0.000 1.383 90 T HN 0.183 nan 8.240 nan 0.000 0.484 91 P HA 0.592 nan 4.420 nan 0.000 0.274 91 P C -1.047 176.250 177.300 -0.005 0.000 1.237 91 P CA -0.526 62.547 63.100 -0.046 0.000 0.793 91 P CB 0.750 32.423 31.700 -0.044 0.000 0.977 92 V N 1.003 120.942 119.914 0.041 0.000 2.932 92 V HA 0.392 4.512 4.120 -0.000 0.000 0.307 92 V C -0.360 175.756 176.094 0.037 0.000 1.147 92 V CA -0.524 61.814 62.300 0.062 0.000 0.951 92 V CB 2.248 34.183 31.823 0.188 0.000 1.031 92 V HN 0.404 nan 8.190 nan 0.000 0.426 93 S N 1.087 116.697 115.700 -0.151 0.000 2.621 93 S HA 1.003 5.473 4.470 -0.000 0.000 0.302 93 S C 0.165 174.110 174.600 -1.091 0.000 1.093 93 S CA -0.004 57.930 58.200 -0.444 0.000 1.017 93 S CB 1.995 65.050 63.200 -0.242 0.000 1.077 93 S HN 1.456 nan 8.310 nan 0.000 0.517 94 G N 0.347 108.046 108.800 -1.836 0.000 2.356 94 G HA2 0.486 4.446 3.960 -0.000 0.000 0.294 94 G HA3 0.486 4.446 3.960 -0.000 0.000 0.294 94 G C -2.428 171.490 174.900 -1.638 0.000 1.423 94 G CA -0.745 43.011 45.100 -2.239 0.000 0.806 94 G HN 0.474 nan 8.290 nan 0.000 0.527 95 Y N 0.423 120.361 120.300 -0.603 0.000 2.361 95 Y HA 0.543 5.093 4.550 -0.000 0.000 0.332 95 Y C 0.595 176.470 175.900 -0.043 0.000 1.101 95 Y CA -0.910 57.062 58.100 -0.215 0.000 1.137 95 Y CB 1.744 40.016 38.460 -0.314 0.000 1.207 95 Y HN 0.246 nan 8.280 nan 0.000 0.463 96 N N 3.918 122.663 118.700 0.075 0.000 2.518 96 N HA 0.372 5.112 4.740 -0.000 0.000 0.254 96 N C -1.403 173.830 175.510 -0.463 0.000 0.979 96 N CA -0.323 52.658 53.050 -0.115 0.000 0.930 96 N CB 1.253 39.740 38.487 0.001 0.000 1.152 96 N HN 0.534 nan 8.380 nan 0.000 0.505 97 L N 2.574 123.441 121.223 -0.594 0.000 2.325 97 L HA 0.597 4.937 4.340 -0.000 0.000 0.279 97 L C -0.490 176.046 176.870 -0.557 0.000 1.054 97 L CA -0.514 53.964 54.840 -0.604 0.000 0.804 97 L CB 0.587 42.037 42.059 -1.014 0.000 1.200 97 L HN 0.269 nan 8.230 nan 0.000 0.436 98 F N 0.176 120.220 119.950 0.157 0.000 2.620 98 F HA 0.472 4.999 4.527 -0.000 0.000 0.320 98 F C 0.796 176.796 175.800 0.333 0.000 1.069 98 F CA -0.826 57.317 58.000 0.238 0.000 0.953 98 F CB 1.794 40.829 39.000 0.059 0.000 1.322 98 F HN 0.259 nan 8.300 nan 0.000 0.479 99 R N 0.205 120.945 120.500 0.400 0.000 2.334 99 R HA 0.196 4.536 4.340 -0.000 0.000 0.216 99 R C -0.781 175.594 176.300 0.125 0.000 0.905 99 R CA 0.236 56.431 56.100 0.158 0.000 1.064 99 R CB 0.278 30.598 30.300 0.033 0.000 1.046 99 R HN 0.797 nan 8.270 nan 0.000 0.508 100 E N -2.122 118.162 120.200 0.141 0.000 2.403 100 E HA 0.329 4.679 4.350 -0.000 0.000 0.280 100 E C -1.651 174.807 176.600 -0.238 0.000 1.101 100 E CA -0.994 55.410 56.400 0.007 0.000 0.856 100 E CB 0.385 30.062 29.700 -0.038 0.000 1.303 100 E HN -0.026 nan 8.360 nan 0.000 0.441 101 A N 0.953 123.523 122.820 -0.417 0.000 2.531 101 A HA 0.478 4.798 4.320 -0.000 0.000 0.236 101 A C -0.262 176.805 177.584 -0.861 0.000 1.062 101 A CA 0.061 51.461 52.037 -1.062 0.000 0.760 101 A CB 0.389 19.063 19.000 -0.543 0.000 0.995 101 A HN 0.413 nan 8.150 nan 0.000 0.501 102 V N 4.476 123.712 119.914 -1.129 0.000 2.932 102 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 102 V C -2.279 173.653 176.094 -0.271 0.000 1.147 102 V CA -1.156 60.765 62.300 -0.631 0.000 0.951 102 V CB 2.373 33.606 31.823 -0.983 0.000 1.031 102 V HN 0.955 nan 8.190 nan 0.000 0.426 103 P HA 0.183 nan 4.420 nan 0.000 0.269 103 P C -0.868 176.452 177.300 0.033 0.000 1.215 103 P CA -0.238 62.836 63.100 -0.043 0.000 0.780 103 P CB 0.491 32.149 31.700 -0.071 0.000 0.898 104 D N 2.447 122.796 120.400 -0.084 0.000 2.443 104 D HA 0.117 4.757 4.640 -0.000 0.000 0.239 104 D C -1.784 174.120 176.300 -0.660 0.000 1.136 104 D CA -0.717 53.014 54.000 -0.448 0.000 0.879 104 D CB -0.576 39.909 40.800 -0.526 0.000 1.195 104 D HN 0.313 nan 8.370 nan 0.000 0.443 105 P HA -0.004 nan 4.420 nan 0.000 0.274 105 P C 0.458 177.122 177.300 -1.061 0.000 1.231 105 P CA -0.280 62.052 63.100 -1.279 0.000 0.790 105 P CB 0.315 30.434 31.700 -2.634 0.000 0.951 106 Y N 1.201 121.120 120.300 -0.636 0.000 2.333 106 Y HA -0.093 4.457 4.550 -0.000 0.000 0.290 106 Y C 1.776 177.522 175.900 -0.257 0.000 1.144 106 Y CA 0.510 58.407 58.100 -0.338 0.000 1.228 106 Y CB -1.196 37.196 38.460 -0.112 0.000 0.985 106 Y HN 0.402 nan 8.280 nan 0.000 0.542 107 W N 3.517 124.385 121.300 -0.720 0.000 3.180 107 W HA 0.169 4.829 4.660 -0.000 0.000 0.254 107 W C 1.578 177.861 176.519 -0.392 0.000 1.318 107 W CA 0.316 57.371 57.345 -0.484 0.000 1.608 107 W CB -0.575 28.609 29.460 -0.459 0.000 1.124 107 W HN 0.292 nan 8.180 nan 0.000 0.694 108 K N 1.453 121.405 120.400 -0.746 0.000 2.144 108 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 108 K C 0.882 177.266 176.600 -0.360 0.000 1.047 108 K CA 2.384 58.084 56.287 -0.978 0.000 0.927 108 K CB -0.581 30.942 32.500 -1.628 0.000 0.716 108 K HN -0.060 nan 8.250 nan 0.000 0.454 109 D N -0.159 120.103 120.400 -0.230 0.000 2.339 109 D HA 0.083 4.723 4.640 -0.000 0.000 0.217 109 D C 1.589 177.835 176.300 -0.090 0.000 1.050 109 D CA 0.473 54.408 54.000 -0.108 0.000 0.856 109 D CB 0.158 40.907 40.800 -0.084 0.000 0.922 109 D HN 0.349 nan 8.370 nan 0.000 0.518 110 M N 0.461 119.995 119.600 -0.110 0.000 2.288 110 M HA -0.029 4.451 4.480 -0.000 0.000 0.266 110 M C 1.082 176.957 176.300 -0.709 0.000 1.072 110 M CA 0.504 55.632 55.300 -0.286 0.000 1.132 110 M CB 0.422 32.916 32.600 -0.176 0.000 1.386 110 M HN -0.164 nan 8.290 nan 0.000 0.432 111 V N -0.674 118.957 119.914 -0.472 0.000 3.336 111 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 111 V C -0.015 176.016 176.094 -0.105 0.000 1.073 111 V CA -1.211 60.795 62.300 -0.489 0.000 1.074 111 V CB 0.493 32.288 31.823 -0.048 0.000 1.161 111 V HN 0.121 nan 8.190 nan 0.000 0.460 112 L N 2.310 123.561 121.223 0.048 0.000 2.290 112 L HA 0.614 4.954 4.340 -0.000 0.000 0.284 112 L C 1.302 178.246 176.870 0.124 0.000 1.078 112 L CA 0.325 55.226 54.840 0.102 0.000 0.815 112 L CB 0.562 42.697 42.059 0.126 0.000 1.162 112 L HN 1.218 nan 8.230 nan 0.000 0.435 113 G N 2.752 111.625 108.800 0.122 0.000 2.176 113 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.252 113 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.252 113 G C 0.064 175.061 174.900 0.161 0.000 1.024 113 G CA -0.282 44.899 45.100 0.135 0.000 0.755 113 G HN 0.530 nan 8.290 nan 0.000 0.507 114 F N 1.448 121.431 119.950 0.056 0.000 2.629 114 F HA 0.442 4.969 4.527 -0.000 0.000 0.377 114 F C 1.000 176.822 175.800 0.037 0.000 1.101 114 F CA 0.998 59.019 58.000 0.035 0.000 1.301 114 F CB 0.477 39.427 39.000 -0.084 0.000 1.062 114 F HN 0.729 nan 8.300 nan 0.000 0.583 115 R N 3.889 123.961 120.500 -0.713 0.000 2.709 115 R HA 0.404 4.744 4.340 -0.000 0.000 0.270 115 R C -1.997 174.082 176.300 -0.368 0.000 1.038 115 R CA -1.254 54.663 56.100 -0.305 0.000 0.872 115 R CB 0.921 31.166 30.300 -0.091 0.000 1.259 115 R HN 0.519 nan 8.270 nan 0.000 0.473 116 K N 2.041 122.364 120.400 -0.129 0.000 2.218 116 K HA 0.317 4.637 4.320 -0.000 0.000 0.276 116 K C -0.157 176.419 176.600 -0.040 0.000 1.022 116 K CA -0.581 55.678 56.287 -0.047 0.000 0.946 116 K CB 0.854 33.343 32.500 -0.020 0.000 1.000 116 K HN 0.337 nan 8.250 nan 0.000 0.468 117 L N 1.852 123.064 121.223 -0.018 0.000 2.452 117 L HA 0.091 4.431 4.340 -0.000 0.000 0.267 117 L C 1.172 178.044 176.870 0.004 0.000 1.188 117 L CA -0.219 54.646 54.840 0.042 0.000 0.821 117 L CB 0.454 42.585 42.059 0.120 0.000 1.102 117 L HN 0.781 nan 8.230 nan 0.000 0.470 118 T N -1.377 113.193 114.554 0.026 0.000 2.881 118 T HA 0.320 4.670 4.350 -0.000 0.000 0.278 118 T C -1.924 172.803 174.700 0.045 0.000 0.982 118 T CA -1.781 60.330 62.100 0.018 0.000 0.989 118 T CB 1.601 70.473 68.868 0.007 0.000 1.058 118 T HN 0.334 nan 8.240 nan 0.000 0.529 119 P HA -0.019 nan 4.420 nan 0.000 0.215 119 P C 1.711 179.040 177.300 0.048 0.000 1.157 119 P CA 1.016 64.145 63.100 0.050 0.000 0.863 119 P CB 0.037 31.760 31.700 0.038 0.000 0.787 120 R N 0.080 120.597 120.500 0.028 0.000 2.103 120 R HA -0.171 4.168 4.340 -0.000 0.000 0.242 120 R C 2.228 178.542 176.300 0.022 0.000 1.142 120 R CA 1.506 57.614 56.100 0.013 0.000 0.960 120 R CB -0.689 29.610 30.300 -0.002 0.000 0.858 120 R HN 0.396 nan 8.270 nan 0.000 0.439 121 E N 0.665 120.903 120.200 0.063 0.000 2.051 121 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 121 E C 2.166 178.886 176.600 0.199 0.000 0.991 121 E CA 0.958 57.435 56.400 0.129 0.000 0.799 121 E CB -0.148 29.681 29.700 0.215 0.000 0.748 121 E HN 0.286 nan 8.360 nan 0.000 0.449 122 L N 1.393 122.735 121.223 0.199 0.000 2.079 122 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 122 L C 2.016 179.014 176.870 0.214 0.000 1.081 122 L CA 0.929 55.925 54.840 0.261 0.000 0.752 122 L CB -0.362 41.798 42.059 0.168 0.000 0.896 122 L HN 0.092 nan 8.230 nan 0.000 0.433 123 D N -0.285 120.165 120.400 0.084 0.000 2.265 123 D HA -0.196 4.444 4.640 -0.000 0.000 0.208 123 D C 2.215 178.453 176.300 -0.104 0.000 0.977 123 D CA 1.144 55.153 54.000 0.013 0.000 0.871 123 D CB -0.011 40.784 40.800 -0.008 0.000 0.925 123 D HN 0.385 nan 8.370 nan 0.000 0.485 124 M N -0.583 118.863 119.600 -0.257 0.000 2.358 124 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 124 M C -0.218 175.531 176.300 -0.917 0.000 1.064 124 M CA 1.031 55.902 55.300 -0.716 0.000 1.093 124 M CB 0.117 32.023 32.600 -1.157 0.000 1.401 124 M HN -0.136 nan 8.290 nan 0.000 0.440 125 F N -1.846 118.071 119.950 -0.055 0.000 2.553 125 F HA 0.366 4.893 4.527 -0.000 0.000 0.335 125 F C -2.209 173.640 175.800 0.081 0.000 1.148 125 F CA -2.347 55.657 58.000 0.007 0.000 0.963 125 F CB 0.396 39.382 39.000 -0.023 0.000 1.217 125 F HN -0.232 nan 8.300 nan 0.000 0.441 126 P HA 0.005 nan 4.420 nan 0.000 0.230 126 P C 0.558 177.926 177.300 0.114 0.000 1.168 126 P CA 0.890 64.071 63.100 0.134 0.000 0.793 126 P CB 0.441 32.178 31.700 0.063 0.000 0.851 127 D N -2.107 118.370 120.400 0.129 0.000 2.340 127 D HA 0.016 4.656 4.640 -0.000 0.000 0.220 127 D C 0.119 176.249 176.300 -0.282 0.000 1.039 127 D CA 0.625 54.578 54.000 -0.079 0.000 0.866 127 D CB 0.102 40.810 40.800 -0.154 0.000 0.913 127 D HN 0.234 nan 8.370 nan 0.000 0.523 128 Y N -0.182 120.168 120.300 0.084 0.000 2.534 128 Y HA 0.427 4.977 4.550 -0.000 0.000 0.329 128 Y C 1.614 177.577 175.900 0.106 0.000 1.154 128 Y CA -0.785 57.363 58.100 0.081 0.000 1.192 128 Y CB 1.334 39.810 38.460 0.026 0.000 1.275 128 Y HN -0.381 nan 8.280 nan 0.000 0.491 129 R N -0.301 120.360 120.500 0.267 0.000 2.576 129 R HA 0.156 4.496 4.340 -0.000 0.000 0.237 129 R C -1.217 175.251 176.300 0.280 0.000 0.917 129 R CA -0.051 56.179 56.100 0.217 0.000 1.002 129 R CB 0.971 31.376 30.300 0.175 0.000 1.428 129 R HN 0.624 nan 8.270 nan 0.000 0.603 130 Y N -0.251 120.162 120.300 0.188 0.000 2.597 130 Y HA 0.619 5.169 4.550 -0.000 0.000 0.340 130 Y C -0.628 175.398 175.900 0.210 0.000 1.097 130 Y CA -0.491 57.711 58.100 0.170 0.000 1.037 130 Y CB 2.283 40.819 38.460 0.127 0.000 1.305 130 Y HN 0.085 nan 8.280 nan 0.000 0.463 131 G N 1.293 109.931 108.800 -0.270 0.000 2.320 131 G HA2 0.368 4.328 3.960 -0.000 0.000 0.296 131 G HA3 0.368 4.328 3.960 -0.000 0.000 0.296 131 G C -2.385 172.494 174.900 -0.035 0.000 1.306 131 G CA -0.894 44.184 45.100 -0.038 0.000 0.836 131 G HN 0.543 nan 8.290 nan 0.000 0.517 132 W N -1.229 120.128 121.300 0.094 0.000 2.967 132 W HA 0.833 5.493 4.660 -0.000 0.000 0.342 132 W C -1.275 175.197 176.519 -0.077 0.000 1.162 132 W CA -1.669 55.615 57.345 -0.103 0.000 1.085 132 W CB 1.475 30.865 29.460 -0.117 0.000 1.460 132 W HN 0.507 nan 8.180 nan 0.000 0.584 133 F N 2.178 122.044 119.950 -0.140 0.000 2.591 133 F HA 0.548 5.075 4.527 -0.000 0.000 0.309 133 F C -0.847 174.815 175.800 -0.230 0.000 1.098 133 F CA -0.726 57.125 58.000 -0.248 0.000 0.937 133 F CB 1.454 40.271 39.000 -0.305 0.000 1.250 133 F HN 0.533 nan 8.300 nan 0.000 0.447 134 N N 0.844 119.117 118.700 -0.711 0.000 3.348 134 N HA 0.504 5.244 4.740 -0.000 0.000 0.233 134 N C -2.177 173.147 175.510 -0.310 0.000 1.440 134 N CA -1.015 51.920 53.050 -0.192 0.000 0.887 134 N CB 1.900 40.485 38.487 0.162 0.000 1.410 134 N HN 0.354 nan 8.380 nan 0.000 0.502 135 T N 0.133 114.675 114.554 -0.019 0.000 2.888 135 T HA 0.787 5.137 4.350 -0.000 0.000 0.284 135 T C -0.567 174.220 174.700 0.145 0.000 1.017 135 T CA -0.469 61.641 62.100 0.017 0.000 1.022 135 T CB 1.425 70.333 68.868 0.068 0.000 1.013 135 T HN 0.651 nan 8.240 nan 0.000 0.465 136 S N 1.048 116.862 115.700 0.189 0.000 3.070 136 S HA 0.778 5.248 4.470 -0.000 0.000 0.320 136 S C -1.909 172.776 174.600 0.141 0.000 1.215 136 S CA -0.738 57.614 58.200 0.253 0.000 0.956 136 S CB 0.386 63.752 63.200 0.277 0.000 1.337 136 S HN 0.557 nan 8.310 nan 0.000 0.639 137 L N 1.295 122.588 121.223 0.117 0.000 2.309 137 L HA 0.700 5.040 4.340 -0.000 0.000 0.261 137 L C -0.981 175.899 176.870 0.017 0.000 1.021 137 L CA -0.885 53.943 54.840 -0.020 0.000 0.823 137 L CB 1.832 43.775 42.059 -0.193 0.000 1.366 137 L HN 0.561 nan 8.230 nan 0.000 0.423 138 I N 2.276 122.817 120.570 -0.047 0.000 2.466 138 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 138 I C -1.451 174.596 176.117 -0.117 0.000 1.026 138 I CA -0.610 60.658 61.300 -0.053 0.000 1.078 138 I CB 2.510 40.483 38.000 -0.045 0.000 1.249 138 I HN 0.268 nan 8.210 nan 0.000 0.429 139 L N 7.632 128.783 121.223 -0.120 0.000 2.401 139 L HA 0.391 4.731 4.340 -0.000 0.000 0.263 139 L C -0.184 176.599 176.870 -0.145 0.000 1.004 139 L CA -0.238 54.471 54.840 -0.219 0.000 0.881 139 L CB 1.280 43.176 42.059 -0.272 0.000 1.219 139 L HN 0.565 nan 8.230 nan 0.000 0.441 140 E N 2.758 122.887 120.200 -0.118 0.000 2.324 140 E HA 0.313 4.663 4.350 -0.000 0.000 0.271 140 E C 1.011 177.604 176.600 -0.011 0.000 1.028 140 E CA 0.543 56.904 56.400 -0.065 0.000 0.890 140 E CB 1.137 30.798 29.700 -0.065 0.000 1.004 140 E HN 0.809 nan 8.360 nan 0.000 0.431 141 G N 5.333 114.131 108.800 -0.005 0.000 2.587 141 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.217 141 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.217 141 G C 1.479 176.413 174.900 0.057 0.000 1.240 141 G CA 0.532 45.654 45.100 0.038 0.000 0.794 141 G HN 0.552 nan 8.290 nan 0.000 0.580 142 R N 0.877 121.382 120.500 0.007 0.000 2.096 142 R HA -0.087 4.253 4.340 -0.000 0.000 0.240 142 R C 2.508 178.834 176.300 0.043 0.000 1.139 142 R CA 2.112 58.218 56.100 0.009 0.000 0.952 142 R CB -0.731 29.546 30.300 -0.038 0.000 0.854 142 R HN 0.457 nan 8.270 nan 0.000 0.436 143 K N -1.014 119.410 120.400 0.040 0.000 2.002 143 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 143 K C 2.168 178.866 176.600 0.163 0.000 1.048 143 K CA 1.523 57.851 56.287 0.068 0.000 0.930 143 K CB -0.478 32.036 32.500 0.023 0.000 0.714 143 K HN 0.076 nan 8.250 nan 0.000 0.438 144 Y N 1.725 122.024 120.300 -0.001 0.000 2.193 144 Y HA -0.250 4.300 4.550 -0.000 0.000 0.285 144 Y C 1.652 177.636 175.900 0.140 0.000 1.166 144 Y CA 1.412 59.538 58.100 0.043 0.000 1.181 144 Y CB -0.367 38.065 38.460 -0.046 0.000 0.976 144 Y HN 0.069 nan 8.280 nan 0.000 0.520 145 L N -0.442 120.861 121.223 0.133 0.000 1.994 145 L HA -0.307 4.032 4.340 -0.000 0.000 0.208 145 L C 2.519 179.428 176.870 0.064 0.000 1.071 145 L CA 1.915 56.788 54.840 0.056 0.000 0.745 145 L CB -0.766 41.340 42.059 0.079 0.000 0.892 145 L HN 0.264 nan 8.230 nan 0.000 0.431 146 Q N -1.170 118.679 119.800 0.083 0.000 2.096 146 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 146 Q C 1.984 178.038 176.000 0.090 0.000 0.982 146 Q CA 2.185 58.019 55.803 0.052 0.000 0.850 146 Q CB -0.391 28.379 28.738 0.052 0.000 0.901 146 Q HN 0.555 nan 8.270 nan 0.000 0.422 147 W N 1.577 122.864 121.300 -0.022 0.000 2.353 147 W HA -0.170 4.490 4.660 -0.000 0.000 0.319 147 W C 1.812 178.305 176.519 -0.043 0.000 1.207 147 W CA 1.307 58.645 57.345 -0.011 0.000 1.291 147 W CB -0.420 29.076 29.460 0.061 0.000 1.159 147 W HN 0.003 nan 8.180 nan 0.000 0.478 148 L N -0.074 121.211 121.223 0.103 0.000 2.051 148 L HA -0.337 4.003 4.340 -0.000 0.000 0.214 148 L C 2.414 179.213 176.870 -0.119 0.000 1.076 148 L CA 2.092 56.877 54.840 -0.093 0.000 0.758 148 L CB -1.405 40.587 42.059 -0.111 0.000 0.890 148 L HN 0.014 nan 8.230 nan 0.000 0.433 149 T N -0.852 113.654 114.554 -0.080 0.000 2.652 149 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 149 T C 1.716 176.265 174.700 -0.251 0.000 1.039 149 T CA 1.603 63.602 62.100 -0.168 0.000 1.153 149 T CB -0.224 68.485 68.868 -0.265 0.000 0.863 149 T HN 0.425 nan 8.240 nan 0.000 0.428 150 E N 0.599 120.650 120.200 -0.249 0.000 2.058 150 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 150 E C 2.623 179.042 176.600 -0.301 0.000 0.997 150 E CA 0.925 57.169 56.400 -0.260 0.000 0.801 150 E CB -0.130 29.441 29.700 -0.214 0.000 0.746 150 E HN 0.139 nan 8.360 nan 0.000 0.450 151 R N 0.864 121.100 120.500 -0.440 0.000 2.094 151 R HA -0.138 4.201 4.340 -0.000 0.000 0.239 151 R C 2.380 178.510 176.300 -0.283 0.000 1.137 151 R CA 1.196 57.028 56.100 -0.446 0.000 0.943 151 R CB -0.949 28.948 30.300 -0.670 0.000 0.850 151 R HN 0.187 nan 8.270 nan 0.000 0.433 152 L N -0.432 120.673 121.223 -0.197 0.000 2.012 152 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 152 L C 2.242 179.054 176.870 -0.097 0.000 1.073 152 L CA 1.937 56.710 54.840 -0.111 0.000 0.748 152 L CB -0.818 41.325 42.059 0.140 0.000 0.891 152 L HN 0.287 nan 8.230 nan 0.000 0.431 153 T N -0.513 113.993 114.554 -0.081 0.000 2.665 153 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 153 T C 1.686 176.311 174.700 -0.126 0.000 1.035 153 T CA 1.783 63.821 62.100 -0.103 0.000 1.151 153 T CB -0.266 68.484 68.868 -0.198 0.000 0.862 153 T HN 0.454 nan 8.240 nan 0.000 0.438 154 E N 0.703 120.808 120.200 -0.157 0.000 2.153 154 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 154 E C 2.248 178.759 176.600 -0.148 0.000 0.988 154 E CA 0.724 57.042 56.400 -0.136 0.000 0.811 154 E CB -0.148 29.466 29.700 -0.143 0.000 0.746 154 E HN 0.391 nan 8.360 nan 0.000 0.466 155 R N -0.124 120.239 120.500 -0.228 0.000 2.323 155 R HA 0.036 4.376 4.340 -0.000 0.000 0.198 155 R C 0.951 177.079 176.300 -0.286 0.000 0.988 155 R CA 0.502 56.400 56.100 -0.338 0.000 1.041 155 R CB 0.154 30.058 30.300 -0.659 0.000 0.926 155 R HN 0.268 nan 8.270 nan 0.000 0.476 156 G N 0.638 109.342 108.800 -0.161 0.000 2.137 156 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.237 156 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.237 156 G C 0.076 174.953 174.900 -0.039 0.000 1.002 156 G CA -0.083 44.977 45.100 -0.066 0.000 0.702 156 G HN 0.145 nan 8.290 nan 0.000 0.515 157 V N 0.801 120.671 119.914 -0.074 0.000 2.583 157 V HA 0.363 4.483 4.120 -0.000 0.000 0.287 157 V C 0.841 176.964 176.094 0.049 0.000 1.051 157 V CA -0.029 62.246 62.300 -0.041 0.000 1.010 157 V CB 1.449 33.202 31.823 -0.118 0.000 0.988 157 V HN 0.323 nan 8.190 nan 0.000 0.478 158 K N 3.981 124.386 120.400 0.007 0.000 2.130 158 K HA 0.558 4.877 4.320 -0.000 0.000 0.268 158 K C -1.218 175.265 176.600 -0.195 0.000 0.983 158 K CA -0.349 55.920 56.287 -0.030 0.000 0.893 158 K CB 1.334 33.812 32.500 -0.037 0.000 1.066 158 K HN 0.375 nan 8.250 nan 0.000 0.450 159 F N 1.796 121.444 119.950 -0.503 0.000 2.458 159 F HA 0.495 5.022 4.527 -0.000 0.000 0.330 159 F C -0.328 175.048 175.800 -0.706 0.000 1.082 159 F CA -0.731 57.061 58.000 -0.347 0.000 0.995 159 F CB 0.893 39.711 39.000 -0.305 0.000 1.170 159 F HN 0.303 nan 8.300 nan 0.000 0.478 160 F N 2.724 122.955 119.950 0.468 0.000 2.573 160 F HA 0.388 4.915 4.527 -0.000 0.000 0.316 160 F C -0.815 175.221 175.800 0.393 0.000 1.148 160 F CA -0.966 57.235 58.000 0.334 0.000 0.940 160 F CB 1.506 40.648 39.000 0.237 0.000 1.214 160 F HN 0.109 nan 8.300 nan 0.000 0.448 161 L N 5.536 127.041 121.223 0.470 0.000 2.342 161 L HA 0.562 4.902 4.340 -0.000 0.000 0.285 161 L C -0.474 176.486 176.870 0.150 0.000 1.095 161 L CA 0.156 55.247 54.840 0.418 0.000 0.843 161 L CB -0.551 41.693 42.059 0.308 0.000 1.201 161 L HN 0.673 nan 8.230 nan 0.000 0.445 162 R N 3.608 124.132 120.500 0.041 0.000 2.692 162 R HA 0.352 4.692 4.340 -0.000 0.000 0.269 162 R C -1.321 174.911 176.300 -0.113 0.000 1.030 162 R CA -1.063 54.980 56.100 -0.095 0.000 0.882 162 R CB 1.660 31.797 30.300 -0.271 0.000 1.250 162 R HN 0.396 nan 8.270 nan 0.000 0.465 163 K N 1.973 122.295 120.400 -0.131 0.000 2.292 163 K HA 0.285 4.605 4.320 -0.000 0.000 0.270 163 K C -0.651 175.876 176.600 -0.121 0.000 1.062 163 K CA -0.433 55.776 56.287 -0.130 0.000 0.916 163 K CB 1.243 33.661 32.500 -0.138 0.000 1.166 163 K HN 0.311 nan 8.250 nan 0.000 0.458 164 V N 4.618 124.477 119.914 -0.090 0.000 2.637 164 V HA -0.019 4.101 4.120 -0.000 0.000 0.296 164 V C 1.098 177.116 176.094 -0.127 0.000 1.046 164 V CA 0.166 62.417 62.300 -0.082 0.000 1.066 164 V CB 1.277 33.085 31.823 -0.025 0.000 0.968 164 V HN 0.885 nan 8.190 nan 0.000 0.483 165 E N 2.193 122.315 120.200 -0.131 0.000 2.127 165 E HA 0.080 4.430 4.350 -0.000 0.000 0.191 165 E C 0.628 177.122 176.600 -0.176 0.000 0.964 165 E CA 0.831 57.147 56.400 -0.140 0.000 0.832 165 E CB 0.578 30.208 29.700 -0.117 0.000 0.790 165 E HN 0.830 nan 8.360 nan 0.000 0.465 166 S N -1.152 114.431 115.700 -0.195 0.000 2.537 166 S HA 0.317 4.787 4.470 -0.000 0.000 0.271 166 S C 0.205 174.682 174.600 -0.205 0.000 1.148 166 S CA -0.711 57.351 58.200 -0.229 0.000 0.868 166 S CB 0.221 63.327 63.200 -0.156 0.000 1.115 166 S HN -0.104 nan 8.310 nan 0.000 0.461 167 F N 1.366 121.316 119.950 -0.000 0.000 2.202 167 F HA 0.011 4.538 4.527 -0.000 0.000 0.301 167 F C 2.583 178.283 175.800 -0.168 0.000 1.082 167 F CA 1.664 59.676 58.000 0.021 0.000 1.313 167 F CB -0.499 38.610 39.000 0.181 0.000 1.024 167 F HN 0.913 nan 8.300 nan 0.000 0.495 168 E N 0.584 120.593 120.200 -0.318 0.000 2.033 168 E HA -0.326 4.024 4.350 -0.000 0.000 0.199 168 E C 2.277 178.607 176.600 -0.449 0.000 1.011 168 E CA 1.743 57.517 56.400 -1.044 0.000 0.815 168 E CB -0.280 28.784 29.700 -1.059 0.000 0.755 168 E HN 0.548 nan 8.360 nan 0.000 0.451 169 E N -0.141 119.905 120.200 -0.257 0.000 2.068 169 E HA -0.266 4.084 4.350 -0.000 0.000 0.207 169 E C 2.111 178.665 176.600 -0.076 0.000 1.032 169 E CA 2.516 58.829 56.400 -0.144 0.000 0.839 169 E CB -0.092 29.542 29.700 -0.111 0.000 0.758 169 E HN 0.245 nan 8.360 nan 0.000 0.457 170 V N 1.425 121.330 119.914 -0.014 0.000 2.255 170 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 170 V C 2.602 178.721 176.094 0.041 0.000 1.051 170 V CA 2.080 64.425 62.300 0.075 0.000 1.018 170 V CB -1.375 30.539 31.823 0.151 0.000 0.641 170 V HN 0.508 nan 8.190 nan 0.000 0.445 171 A N 0.237 123.066 122.820 0.015 0.000 1.884 171 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 171 A C 2.373 179.961 177.584 0.006 0.000 1.197 171 A CA 2.229 54.287 52.037 0.035 0.000 0.637 171 A CB -0.638 18.387 19.000 0.041 0.000 0.827 171 A HN 0.444 nan 8.150 nan 0.000 0.450 172 R N -1.089 119.378 120.500 -0.054 0.000 2.133 172 R HA -0.218 4.122 4.340 -0.000 0.000 0.245 172 R C 2.290 178.584 176.300 -0.011 0.000 1.137 172 R CA 1.736 57.812 56.100 -0.040 0.000 0.947 172 R CB -1.408 28.847 30.300 -0.074 0.000 0.865 172 R HN 0.583 nan 8.270 nan 0.000 0.437 173 G N -0.711 108.087 108.800 -0.003 0.000 2.509 173 G HA2 0.045 4.005 3.960 -0.000 0.000 0.218 173 G HA3 0.045 4.005 3.960 -0.000 0.000 0.218 173 G C 0.474 175.379 174.900 0.009 0.000 1.124 173 G CA 0.801 45.903 45.100 0.004 0.000 0.776 173 G HN 0.611 nan 8.290 nan 0.000 0.547 174 G N -1.488 107.321 108.800 0.015 0.000 2.445 174 G HA2 0.432 4.392 3.960 -0.000 0.000 0.233 174 G HA3 0.432 4.392 3.960 -0.000 0.000 0.233 174 G C -0.303 174.607 174.900 0.016 0.000 1.308 174 G CA -0.177 44.933 45.100 0.016 0.000 1.179 174 G HN 1.139 nan 8.290 nan 0.000 0.637 175 A N 1.299 124.135 122.820 0.027 0.000 2.938 175 A HA 0.633 4.953 4.320 -0.000 0.000 0.344 175 A C 1.060 178.666 177.584 0.037 0.000 1.142 175 A CA 0.250 52.305 52.037 0.030 0.000 0.841 175 A CB 0.278 19.308 19.000 0.049 0.000 1.083 175 A HN 0.323 nan 8.150 nan 0.000 0.479 176 D N 0.181 120.598 120.400 0.028 0.000 2.116 176 D HA -0.093 4.546 4.640 -0.000 0.000 0.193 176 D C 0.687 176.998 176.300 0.019 0.000 0.998 176 D CA 1.837 55.848 54.000 0.018 0.000 0.836 176 D CB 0.170 40.980 40.800 0.015 0.000 0.951 176 D HN 0.331 nan 8.370 nan 0.000 0.449 177 V N 0.132 120.073 119.914 0.046 0.000 3.040 177 V HA 0.490 4.610 4.120 -0.000 0.000 0.312 177 V C -0.284 175.833 176.094 0.040 0.000 1.115 177 V CA -0.801 61.532 62.300 0.055 0.000 0.998 177 V CB 3.103 35.029 31.823 0.172 0.000 1.042 177 V HN -0.081 nan 8.190 nan 0.000 0.433 178 I N 3.404 123.980 120.570 0.010 0.000 2.548 178 I HA 0.417 4.587 4.170 -0.000 0.000 0.287 178 I C -1.340 174.754 176.117 -0.038 0.000 1.103 178 I CA -0.387 60.911 61.300 -0.004 0.000 1.049 178 I CB 2.065 40.070 38.000 0.007 0.000 1.232 178 I HN 0.360 nan 8.210 nan 0.000 0.429 179 I N 4.907 125.472 120.570 -0.008 0.000 2.328 179 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 179 I C -0.110 176.040 176.117 0.055 0.000 1.012 179 I CA -0.494 60.802 61.300 -0.006 0.000 1.195 179 I CB 0.960 38.952 38.000 -0.013 0.000 1.350 179 I HN 0.503 nan 8.210 nan 0.000 0.464 180 N N 6.071 124.818 118.700 0.078 0.000 2.406 180 N HA 0.204 4.944 4.740 -0.000 0.000 0.251 180 N C -0.753 174.926 175.510 0.281 0.000 1.069 180 N CA -0.129 53.066 53.050 0.243 0.000 0.947 180 N CB 0.589 39.307 38.487 0.385 0.000 1.111 180 N HN 0.552 nan 8.380 nan 0.000 0.497 181 C N 2.713 122.150 119.300 0.230 0.000 3.114 181 C HA 0.212 4.672 4.460 -0.000 0.000 0.215 181 C C 1.393 176.513 174.990 0.218 0.000 1.759 181 C CA -0.546 58.610 59.018 0.231 0.000 1.455 181 C CB -1.223 26.606 27.740 0.149 0.000 2.528 181 C HN 0.817 nan 8.230 nan 0.000 0.511 182 T N -1.993 112.692 114.554 0.218 0.000 3.144 182 T HA 0.412 4.762 4.350 -0.000 0.000 0.249 182 T C 1.320 176.178 174.700 0.263 0.000 1.089 182 T CA 0.742 62.974 62.100 0.219 0.000 0.989 182 T CB 0.150 69.116 68.868 0.164 0.000 0.992 182 T HN 0.985 nan 8.240 nan 0.000 0.540 183 G N 2.116 111.042 108.800 0.211 0.000 2.582 183 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.300 183 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.300 183 G C 1.018 175.901 174.900 -0.028 0.000 1.300 183 G CA 1.350 46.533 45.100 0.138 0.000 0.959 183 G HN 1.110 nan 8.290 nan 0.000 0.548 184 V N -3.300 116.456 119.914 -0.264 0.000 2.527 184 V HA -0.161 3.959 4.120 -0.000 0.000 0.255 184 V C 2.132 178.112 176.094 -0.190 0.000 1.081 184 V CA 2.793 64.882 62.300 -0.352 0.000 1.092 184 V CB -0.769 30.631 31.823 -0.704 0.000 0.673 184 V HN 0.684 nan 8.190 nan 0.000 0.470 185 W N 0.331 121.718 121.300 0.144 0.000 3.377 185 W HA 0.521 5.181 4.660 -0.000 0.000 0.277 185 W C 2.312 178.795 176.519 -0.060 0.000 1.311 185 W CA 0.048 57.434 57.345 0.069 0.000 1.703 185 W CB -0.738 28.754 29.460 0.055 0.000 1.095 185 W HN 0.439 nan 8.180 nan 0.000 0.715 186 A N 0.949 123.758 122.820 -0.017 0.000 2.019 186 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 186 A C 2.390 179.878 177.584 -0.159 0.000 1.164 186 A CA 1.964 53.858 52.037 -0.239 0.000 0.644 186 A CB -1.064 17.336 19.000 -1.000 0.000 0.805 186 A HN 0.281 nan 8.150 nan 0.000 0.449 187 G N -0.105 108.642 108.800 -0.089 0.000 2.476 187 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 187 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 187 G C 1.508 176.394 174.900 -0.024 0.000 1.164 187 G CA 1.410 46.492 45.100 -0.030 0.000 0.768 187 G HN 0.361 nan 8.290 nan 0.000 0.560 188 V N 1.070 120.968 119.914 -0.027 0.000 2.380 188 V HA -0.177 3.943 4.120 -0.000 0.000 0.251 188 V C 2.852 178.884 176.094 -0.103 0.000 1.063 188 V CA 1.473 63.737 62.300 -0.060 0.000 1.055 188 V CB -0.416 31.372 31.823 -0.058 0.000 0.657 188 V HN 0.351 nan 8.190 nan 0.000 0.455 189 L N -0.937 120.197 121.223 -0.148 0.000 2.217 189 L HA 0.007 4.347 4.340 -0.000 0.000 0.211 189 L C 1.124 177.898 176.870 -0.160 0.000 1.107 189 L CA 1.050 55.676 54.840 -0.357 0.000 0.783 189 L CB -0.093 41.574 42.059 -0.652 0.000 0.919 189 L HN 0.550 nan 8.230 nan 0.000 0.442 190 Q N -0.232 119.594 119.800 0.044 0.000 2.430 190 Q HA 0.294 4.634 4.340 -0.000 0.000 0.253 190 Q C -2.760 173.293 176.000 0.088 0.000 0.945 190 Q CA -1.410 54.486 55.803 0.155 0.000 0.964 190 Q CB 2.337 31.291 28.738 0.361 0.000 1.460 190 Q HN -0.205 nan 8.270 nan 0.000 0.428 191 P HA 0.160 nan 4.420 nan 0.000 0.269 191 P C -1.176 176.164 177.300 0.066 0.000 1.209 191 P CA 0.336 63.465 63.100 0.049 0.000 0.776 191 P CB 0.490 32.214 31.700 0.041 0.000 0.876 192 D N 2.704 123.143 120.400 0.065 0.000 2.351 192 D HA 0.180 4.820 4.640 -0.000 0.000 0.235 192 D C -2.325 174.025 176.300 0.082 0.000 1.331 192 D CA -1.603 52.451 54.000 0.089 0.000 0.959 192 D CB 0.686 41.579 40.800 0.155 0.000 1.432 192 D HN -0.012 nan 8.370 nan 0.000 0.544 193 P HA 0.076 nan 4.420 nan 0.000 0.230 193 P C 1.607 178.944 177.300 0.061 0.000 1.158 193 P CA 0.379 63.515 63.100 0.059 0.000 0.769 193 P CB 0.427 32.154 31.700 0.044 0.000 0.807 194 L N -1.829 119.436 121.223 0.069 0.000 2.156 194 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 194 L C 1.092 178.007 176.870 0.075 0.000 1.095 194 L CA 0.222 55.099 54.840 0.062 0.000 0.770 194 L CB -0.464 41.628 42.059 0.055 0.000 0.914 194 L HN 0.093 nan 8.230 nan 0.000 0.439 195 L N 0.729 122.017 121.223 0.109 0.000 2.380 195 L HA 0.189 4.529 4.340 -0.000 0.000 0.273 195 L C -0.408 176.504 176.870 0.070 0.000 1.138 195 L CA 0.668 55.576 54.840 0.113 0.000 0.832 195 L CB 0.729 42.881 42.059 0.155 0.000 1.124 195 L HN 0.148 nan 8.230 nan 0.000 0.454 196 Q N 5.463 125.270 119.800 0.012 0.000 2.426 196 Q HA 0.372 4.712 4.340 -0.000 0.000 0.278 196 Q C -2.673 173.180 176.000 -0.246 0.000 1.007 196 Q CA -1.754 54.013 55.803 -0.060 0.000 0.850 196 Q CB 2.446 31.170 28.738 -0.023 0.000 1.427 196 Q HN 0.441 nan 8.270 nan 0.000 0.391 197 P HA 0.029 nan 4.420 nan 0.000 0.271 197 P C -0.422 176.664 177.300 -0.357 0.000 1.226 197 P CA 0.175 62.804 63.100 -0.785 0.000 0.765 197 P CB 0.527 31.174 31.700 -1.756 0.000 0.835 198 G N 4.010 112.653 108.800 -0.261 0.000 3.102 198 G HA2 0.251 4.211 3.960 -0.000 0.000 0.345 198 G HA3 0.251 4.211 3.960 -0.000 0.000 0.345 198 G C 0.017 174.707 174.900 -0.350 0.000 1.200 198 G CA -0.595 44.330 45.100 -0.292 0.000 1.163 198 G HN 0.470 nan 8.290 nan 0.000 0.465 199 R N 1.655 122.087 120.500 -0.113 0.000 2.543 199 R HA 0.509 4.849 4.340 -0.000 0.000 0.277 199 R C 0.107 176.344 176.300 -0.105 0.000 1.074 199 R CA 0.121 56.199 56.100 -0.037 0.000 1.076 199 R CB 0.723 31.095 30.300 0.120 0.000 0.993 199 R HN 0.455 nan 8.270 nan 0.000 0.459 200 G N 2.704 111.426 108.800 -0.129 0.000 2.701 200 G HA2 0.236 4.196 3.960 -0.000 0.000 0.300 200 G HA3 0.236 4.196 3.960 -0.000 0.000 0.300 200 G C -1.801 173.081 174.900 -0.029 0.000 1.410 200 G CA -0.520 44.553 45.100 -0.047 0.000 1.014 200 G HN 0.582 nan 8.290 nan 0.000 0.509 201 Q N 0.633 120.448 119.800 0.025 0.000 2.301 201 Q HA 0.801 5.141 4.340 -0.000 0.000 0.267 201 Q C -0.470 175.559 176.000 0.048 0.000 1.035 201 Q CA -0.954 54.872 55.803 0.038 0.000 0.856 201 Q CB 2.154 30.922 28.738 0.050 0.000 1.337 201 Q HN 0.724 nan 8.270 nan 0.000 0.450 202 I N -0.304 120.315 120.570 0.082 0.000 3.006 202 I HA 0.541 4.711 4.170 -0.000 0.000 0.306 202 I C -1.243 174.950 176.117 0.126 0.000 1.250 202 I CA -1.254 60.079 61.300 0.056 0.000 0.996 202 I CB 1.993 40.035 38.000 0.069 0.000 1.261 202 I HN 0.549 nan 8.210 nan 0.000 0.442 203 I N 2.728 123.344 120.570 0.076 0.000 2.377 203 I HA 0.422 4.592 4.170 -0.000 0.000 0.293 203 I C -0.205 175.996 176.117 0.140 0.000 0.987 203 I CA -0.710 60.666 61.300 0.126 0.000 1.185 203 I CB 1.890 39.957 38.000 0.112 0.000 1.341 203 I HN 0.498 nan 8.210 nan 0.000 0.455 204 K N 4.597 125.122 120.400 0.208 0.000 2.211 204 K HA 0.646 4.966 4.320 -0.000 0.000 0.275 204 K C -1.096 175.579 176.600 0.124 0.000 1.024 204 K CA -0.454 55.924 56.287 0.153 0.000 0.887 204 K CB 2.256 34.873 32.500 0.196 0.000 1.084 204 K HN 0.302 nan 8.250 nan 0.000 0.463 205 V N 2.134 122.093 119.914 0.075 0.000 3.040 205 V HA 0.192 4.312 4.120 -0.000 0.000 0.312 205 V C -1.345 174.758 176.094 0.014 0.000 1.115 205 V CA -0.805 61.546 62.300 0.085 0.000 0.998 205 V CB 2.368 34.267 31.823 0.127 0.000 1.042 205 V HN 0.693 nan 8.190 nan 0.000 0.433 206 D N 3.311 123.727 120.400 0.027 0.000 2.396 206 D HA 0.699 5.339 4.640 -0.000 0.000 0.225 206 D C -0.235 176.013 176.300 -0.087 0.000 1.121 206 D CA 0.256 54.249 54.000 -0.012 0.000 0.853 206 D CB 1.338 42.162 40.800 0.041 0.000 1.043 206 D HN 0.780 nan 8.370 nan 0.000 0.500 207 A N 4.800 127.436 122.820 -0.307 0.000 3.277 207 A HA 0.370 4.690 4.320 -0.000 0.000 0.281 207 A C -2.081 174.933 177.584 -0.951 0.000 1.179 207 A CA -0.818 50.653 52.037 -0.944 0.000 0.879 207 A CB 0.820 19.160 19.000 -1.100 0.000 1.374 207 A HN 0.293 nan 8.150 nan 0.000 0.590 208 P HA -0.174 nan 4.420 nan 0.000 0.219 208 P C 1.217 178.488 177.300 -0.048 0.000 1.146 208 P CA 1.491 64.516 63.100 -0.125 0.000 0.808 208 P CB -0.222 31.531 31.700 0.087 0.000 0.779 209 W N -0.662 120.648 121.300 0.016 0.000 2.825 209 W HA 0.124 4.784 4.660 -0.000 0.000 0.243 209 W C -0.105 176.423 176.519 0.015 0.000 1.293 209 W CA -0.281 57.072 57.345 0.012 0.000 1.403 209 W CB -1.489 27.976 29.460 0.008 0.000 1.134 209 W HN -0.225 nan 8.180 nan 0.000 0.666 210 L N 3.246 124.186 121.223 -0.471 0.000 2.283 210 L HA 0.239 4.579 4.340 -0.000 0.000 0.287 210 L C 1.070 177.884 176.870 -0.094 0.000 1.073 210 L CA -0.315 54.381 54.840 -0.240 0.000 0.822 210 L CB 0.700 42.553 42.059 -0.344 0.000 1.186 210 L HN -0.049 nan 8.230 nan 0.000 0.436 211 K N 1.366 121.767 120.400 0.002 0.000 2.353 211 K HA 0.251 4.571 4.320 -0.000 0.000 0.195 211 K C -0.120 176.484 176.600 0.007 0.000 1.031 211 K CA 0.096 56.389 56.287 0.010 0.000 1.079 211 K CB 0.293 32.817 32.500 0.039 0.000 0.857 211 K HN 0.503 nan 8.250 nan 0.000 0.535 212 N N 0.989 119.699 118.700 0.016 0.000 2.265 212 N HA 0.264 5.004 4.740 -0.000 0.000 0.300 212 N C -0.528 174.974 175.510 -0.014 0.000 1.148 212 N CA -0.685 52.334 53.050 -0.052 0.000 0.772 212 N CB 1.266 39.742 38.487 -0.019 0.000 1.434 212 N HN -0.102 nan 8.380 nan 0.000 0.481 213 F N -0.129 119.825 119.950 0.008 0.000 2.380 213 F HA 0.710 5.237 4.527 -0.000 0.000 0.325 213 F C -0.133 175.692 175.800 0.042 0.000 1.136 213 F CA -0.758 57.240 58.000 -0.003 0.000 1.171 213 F CB 0.399 39.369 39.000 -0.051 0.000 1.230 213 F HN 0.240 nan 8.300 nan 0.000 0.554 214 I N 3.579 124.347 120.570 0.329 0.000 2.548 214 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 214 I C -1.110 175.044 176.117 0.062 0.000 1.103 214 I CA -0.399 60.996 61.300 0.158 0.000 1.049 214 I CB 1.956 39.976 38.000 0.034 0.000 1.232 214 I HN 0.592 nan 8.210 nan 0.000 0.429 215 I N 5.016 125.559 120.570 -0.044 0.000 2.411 215 I HA 0.278 4.448 4.170 -0.000 0.000 0.284 215 I C 0.117 175.922 176.117 -0.520 0.000 1.012 215 I CA -0.164 60.977 61.300 -0.266 0.000 1.119 215 I CB 2.091 39.892 38.000 -0.331 0.000 1.261 215 I HN 0.505 nan 8.210 nan 0.000 0.448 216 T N 4.192 118.430 114.554 -0.528 0.000 2.899 216 T HA 0.394 4.744 4.350 -0.000 0.000 0.284 216 T C -0.866 173.442 174.700 -0.653 0.000 1.004 216 T CA -0.104 61.657 62.100 -0.565 0.000 1.043 216 T CB 0.388 69.066 68.868 -0.317 0.000 1.013 216 T HN 0.439 nan 8.240 nan 0.000 0.518 217 H N 0.818 119.770 119.070 -0.197 0.000 3.240 217 H HA 0.249 4.805 4.556 -0.000 0.000 0.326 217 H C -0.882 174.530 175.328 0.139 0.000 1.015 217 H CA -0.706 55.300 56.048 -0.069 0.000 1.504 217 H CB 0.816 30.444 29.762 -0.225 0.000 1.754 217 H HN 0.448 nan 8.280 nan 0.000 0.505 218 D N 3.724 124.266 120.400 0.236 0.000 2.295 218 D HA 0.037 4.677 4.640 -0.000 0.000 0.248 218 D C 0.477 176.895 176.300 0.197 0.000 1.154 218 D CA -0.300 53.815 54.000 0.191 0.000 0.857 218 D CB 1.359 42.237 40.800 0.130 0.000 1.117 218 D HN 0.478 nan 8.370 nan 0.000 0.468 219 L N 3.551 124.882 121.223 0.181 0.000 2.599 219 L HA 0.092 4.432 4.340 -0.000 0.000 0.230 219 L C 2.090 179.019 176.870 0.098 0.000 1.141 219 L CA 0.604 55.536 54.840 0.154 0.000 0.877 219 L CB -0.154 41.979 42.059 0.123 0.000 1.009 219 L HN 0.549 nan 8.230 nan 0.000 0.447 220 E N -0.035 120.215 120.200 0.084 0.000 2.306 220 E HA 0.023 4.373 4.350 -0.000 0.000 0.201 220 E C 1.461 178.095 176.600 0.058 0.000 0.874 220 E CA -0.192 56.242 56.400 0.057 0.000 0.972 220 E CB 0.351 30.076 29.700 0.042 0.000 0.957 220 E HN 0.187 nan 8.360 nan 0.000 0.492 221 R N 1.333 121.876 120.500 0.072 0.000 4.886 221 R HA 0.101 4.441 4.340 -0.000 0.000 0.181 221 R C 0.157 176.507 176.300 0.082 0.000 1.989 221 R CA 0.547 56.691 56.100 0.073 0.000 1.623 221 R CB -1.012 29.335 30.300 0.080 0.000 1.383 221 R HN 0.304 nan 8.270 nan 0.000 0.847 222 G N 1.469 110.304 108.800 0.058 0.000 2.990 222 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.424 222 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.424 222 G C 0.029 174.987 174.900 0.098 0.000 1.484 222 G CA -0.102 45.016 45.100 0.031 0.000 0.986 222 G HN 0.489 nan 8.290 nan 0.000 0.557 223 I N -0.550 120.067 120.570 0.079 0.000 2.499 223 I HA 0.413 4.583 4.170 -0.000 0.000 0.296 223 I C 0.509 176.993 176.117 0.612 0.000 0.992 223 I CA -0.632 60.891 61.300 0.372 0.000 1.297 223 I CB 0.831 39.181 38.000 0.582 0.000 1.410 223 I HN 0.647 nan 8.210 nan 0.000 0.507 224 Y N 2.160 122.555 120.300 0.157 0.000 3.929 224 Y HA -0.263 4.287 4.550 -0.000 0.000 0.225 224 Y C 0.813 176.875 175.900 0.270 0.000 1.200 224 Y CA 0.449 58.692 58.100 0.239 0.000 1.791 224 Y CB -2.688 36.046 38.460 0.456 0.000 1.561 224 Y HN 0.693 nan 8.280 nan 0.000 0.657 225 N N -1.428 117.465 118.700 0.321 0.000 2.273 225 N HA 0.160 4.900 4.740 -0.000 0.000 0.192 225 N C 0.365 175.970 175.510 0.158 0.000 1.132 225 N CA 0.537 53.725 53.050 0.230 0.000 0.887 225 N CB 0.420 39.017 38.487 0.183 0.000 1.048 225 N HN 0.157 nan 8.380 nan 0.000 0.490 226 S N 1.408 117.194 115.700 0.143 0.000 2.603 226 S HA 0.292 4.762 4.470 -0.000 0.000 0.268 226 S C -2.463 172.182 174.600 0.076 0.000 1.317 226 S CA -0.870 57.386 58.200 0.093 0.000 1.012 226 S CB 1.017 64.252 63.200 0.060 0.000 0.926 226 S HN 0.026 nan 8.310 nan 0.000 0.539 227 P HA 0.318 nan 4.420 nan 0.000 0.274 227 P C -1.255 176.035 177.300 -0.018 0.000 1.231 227 P CA -0.121 62.949 63.100 -0.050 0.000 0.790 227 P CB 0.218 31.880 31.700 -0.063 0.000 0.951 228 Y N -0.341 119.878 120.300 -0.136 0.000 2.571 228 Y HA 0.771 5.321 4.550 -0.000 0.000 0.341 228 Y C -1.509 174.320 175.900 -0.119 0.000 1.076 228 Y CA -1.377 56.624 58.100 -0.165 0.000 1.029 228 Y CB 1.118 39.447 38.460 -0.218 0.000 1.308 228 Y HN 0.115 nan 8.280 nan 0.000 0.461 229 I N 4.298 124.938 120.570 0.116 0.000 2.499 229 I HA 0.496 4.666 4.170 -0.000 0.000 0.288 229 I C -1.185 175.008 176.117 0.126 0.000 1.048 229 I CA -0.802 60.523 61.300 0.042 0.000 1.062 229 I CB 2.123 40.117 38.000 -0.009 0.000 1.238 229 I HN 0.623 nan 8.210 nan 0.000 0.426 230 I N 7.840 128.468 120.570 0.097 0.000 2.503 230 I HA 0.290 4.460 4.170 -0.000 0.000 0.282 230 I C -2.434 173.707 176.117 0.040 0.000 1.059 230 I CA -1.830 59.531 61.300 0.101 0.000 1.081 230 I CB 2.375 40.419 38.000 0.073 0.000 1.210 230 I HN 0.228 nan 8.210 nan 0.000 0.450 231 P HA 0.139 nan 4.420 nan 0.000 0.271 231 P C -0.060 177.237 177.300 -0.004 0.000 1.220 231 P CA 0.286 63.380 63.100 -0.010 0.000 0.768 231 P CB 1.391 33.087 31.700 -0.006 0.000 0.848 232 G N 1.776 110.558 108.800 -0.030 0.000 3.075 232 G HA2 0.375 4.335 3.960 -0.000 0.000 0.253 232 G HA3 0.375 4.335 3.960 -0.000 0.000 0.253 232 G C 0.923 175.799 174.900 -0.041 0.000 1.353 232 G CA -0.857 44.222 45.100 -0.036 0.000 1.051 232 G HN 0.359 nan 8.290 nan 0.000 0.553 233 L N -0.606 120.589 121.223 -0.046 0.000 2.191 233 L HA -0.016 4.324 4.340 -0.000 0.000 0.212 233 L C 2.099 178.947 176.870 -0.037 0.000 1.103 233 L CA 1.156 55.970 54.840 -0.044 0.000 0.769 233 L CB -0.027 42.003 42.059 -0.049 0.000 0.908 233 L HN 0.394 nan 8.230 nan 0.000 0.438 234 Q N -2.302 117.476 119.800 -0.037 0.000 1.982 234 Q HA 0.386 4.726 4.340 -0.000 0.000 0.208 234 Q C -0.195 175.786 176.000 -0.032 0.000 0.751 234 Q CA 0.391 56.176 55.803 -0.029 0.000 0.914 234 Q CB 2.010 30.734 28.738 -0.023 0.000 1.207 234 Q HN 0.317 nan 8.270 nan 0.000 0.433 235 A N -0.007 122.788 122.820 -0.042 0.000 2.581 235 A HA 0.746 5.066 4.320 -0.000 0.000 0.290 235 A C -1.277 176.270 177.584 -0.061 0.000 1.119 235 A CA -0.440 51.569 52.037 -0.047 0.000 0.670 235 A CB 1.333 20.319 19.000 -0.024 0.000 1.280 235 A HN -0.076 nan 8.150 nan 0.000 0.425 236 V N 0.473 120.345 119.914 -0.069 0.000 2.628 236 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 236 V C -0.097 175.970 176.094 -0.045 0.000 1.045 236 V CA -0.409 61.845 62.300 -0.076 0.000 0.905 236 V CB 1.935 33.678 31.823 -0.134 0.000 0.997 236 V HN 0.873 nan 8.190 nan 0.000 0.436 237 T N 5.804 120.337 114.554 -0.035 0.000 2.733 237 T HA 0.492 4.842 4.350 -0.000 0.000 0.294 237 T C -0.477 174.178 174.700 -0.076 0.000 0.956 237 T CA -0.270 61.814 62.100 -0.026 0.000 0.987 237 T CB 0.559 69.433 68.868 0.010 0.000 0.920 237 T HN 0.187 nan 8.240 nan 0.000 0.470 238 L N 3.793 124.952 121.223 -0.107 0.000 2.276 238 L HA 0.726 5.066 4.340 -0.000 0.000 0.286 238 L C 0.739 177.404 176.870 -0.343 0.000 1.061 238 L CA 0.262 54.976 54.840 -0.209 0.000 0.807 238 L CB 0.935 42.907 42.059 -0.145 0.000 1.177 238 L HN 0.818 nan 8.230 nan 0.000 0.429 239 G N 0.849 109.226 108.800 -0.705 0.000 2.725 239 G HA2 0.638 4.598 3.960 -0.000 0.000 0.288 239 G HA3 0.638 4.598 3.960 -0.000 0.000 0.288 239 G C -0.416 173.953 174.900 -0.885 0.000 1.399 239 G CA -0.181 44.287 45.100 -1.054 0.000 0.859 239 G HN 0.772 nan 8.290 nan 0.000 0.479 240 G N -0.818 107.720 108.800 -0.437 0.000 4.154 240 G HA2 0.522 4.482 3.960 -0.000 0.000 0.228 240 G HA3 0.522 4.482 3.960 -0.000 0.000 0.228 240 G C -0.242 174.729 174.900 0.118 0.000 2.157 240 G CA 0.895 45.963 45.100 -0.054 0.000 1.088 240 G HN 1.765 nan 8.290 nan 0.000 0.506 241 T N -2.158 112.524 114.554 0.213 0.000 3.012 241 T HA 0.695 5.045 4.350 -0.000 0.000 0.330 241 T C -1.954 172.933 174.700 0.312 0.000 1.321 241 T CA -0.915 61.322 62.100 0.229 0.000 1.067 241 T CB 2.365 71.321 68.868 0.147 0.000 1.235 241 T HN 1.156 nan 8.240 nan 0.000 0.479 242 F N 2.686 122.714 119.950 0.129 0.000 3.228 242 F HA 0.454 4.981 4.527 -0.000 0.000 0.390 242 F C -1.037 174.785 175.800 0.038 0.000 1.235 242 F CA -0.878 57.166 58.000 0.073 0.000 1.236 242 F CB 1.495 40.528 39.000 0.054 0.000 1.855 242 F HN 0.723 nan 8.300 nan 0.000 0.647 243 Q N 4.460 124.456 119.800 0.328 0.000 2.430 243 Q HA 0.514 4.854 4.340 -0.000 0.000 0.245 243 Q C -0.486 175.621 176.000 0.179 0.000 1.021 243 Q CA -0.749 55.191 55.803 0.228 0.000 0.867 243 Q CB 2.228 31.051 28.738 0.141 0.000 1.210 243 Q HN 0.348 nan 8.270 nan 0.000 0.487 244 V N 2.032 122.068 119.914 0.202 0.000 2.572 244 V HA 0.293 4.413 4.120 -0.000 0.000 0.291 244 V C 1.428 177.533 176.094 0.018 0.000 1.039 244 V CA 1.153 63.520 62.300 0.112 0.000 1.055 244 V CB 0.551 32.440 31.823 0.111 0.000 0.969 244 V HN 1.114 nan 8.190 nan 0.000 0.482 245 G N 3.903 112.653 108.800 -0.082 0.000 2.241 245 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 245 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 245 G C 0.414 175.260 174.900 -0.091 0.000 0.998 245 G CA 0.198 45.257 45.100 -0.069 0.000 0.621 245 G HN 0.778 nan 8.290 nan 0.000 0.519 246 N N 0.196 118.848 118.700 -0.080 0.000 2.442 246 N HA 0.281 5.021 4.740 -0.000 0.000 0.265 246 N C 0.368 175.813 175.510 -0.109 0.000 1.138 246 N CA -0.377 52.678 53.050 0.009 0.000 0.956 246 N CB 0.208 38.752 38.487 0.095 0.000 1.067 246 N HN 0.377 nan 8.380 nan 0.000 0.474 247 W N 1.936 123.219 121.300 -0.028 0.000 3.132 247 W HA 0.225 4.885 4.660 -0.000 0.000 0.364 247 W C 0.488 177.078 176.519 0.117 0.000 1.129 247 W CA -0.666 56.537 57.345 -0.237 0.000 1.815 247 W CB -0.012 29.296 29.460 -0.253 0.000 1.099 247 W HN 0.511 nan 8.180 nan 0.000 0.605 248 N N 2.307 121.254 118.700 0.412 0.000 2.438 248 N HA -0.085 4.655 4.740 -0.000 0.000 0.267 248 N C 0.874 176.687 175.510 0.504 0.000 1.222 248 N CA 0.663 53.940 53.050 0.379 0.000 0.930 248 N CB 0.676 39.306 38.487 0.238 0.000 1.083 248 N HN 0.440 nan 8.380 nan 0.000 0.476 249 E N 3.780 124.273 120.200 0.487 0.000 2.419 249 E HA 0.115 4.465 4.350 -0.000 0.000 0.190 249 E C -0.116 176.578 176.600 0.157 0.000 1.040 249 E CA -0.216 56.398 56.400 0.355 0.000 0.900 249 E CB 0.083 30.057 29.700 0.456 0.000 1.054 249 E HN 0.375 nan 8.360 nan 0.000 0.462 250 I N 1.937 122.590 120.570 0.139 0.000 2.498 250 I HA 0.212 4.382 4.170 -0.000 0.000 0.301 250 I C 0.251 176.401 176.117 0.055 0.000 0.984 250 I CA -0.995 60.354 61.300 0.082 0.000 1.204 250 I CB 1.113 39.159 38.000 0.077 0.000 1.362 250 I HN 0.092 nan 8.210 nan 0.000 0.471 251 N N 4.260 122.975 118.700 0.024 0.000 2.518 251 N HA 0.027 4.767 4.740 -0.000 0.000 0.266 251 N C -0.207 175.323 175.510 0.033 0.000 1.196 251 N CA -0.053 53.010 53.050 0.023 0.000 0.947 251 N CB 0.714 39.199 38.487 -0.003 0.000 1.098 251 N HN 0.532 nan 8.380 nan 0.000 0.450 252 N N 2.411 121.143 118.700 0.052 0.000 2.430 252 N HA 0.182 4.922 4.740 -0.000 0.000 0.292 252 N C 0.948 176.493 175.510 0.057 0.000 1.051 252 N CA -0.501 52.581 53.050 0.054 0.000 0.917 252 N CB 0.967 39.497 38.487 0.071 0.000 1.164 252 N HN 0.430 nan 8.380 nan 0.000 0.484 253 I N 1.807 122.391 120.570 0.023 0.000 2.208 253 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 253 I C 2.206 178.376 176.117 0.088 0.000 1.097 253 I CA 1.269 62.572 61.300 0.005 0.000 1.363 253 I CB -0.121 37.860 38.000 -0.030 0.000 1.051 253 I HN 0.729 nan 8.210 nan 0.000 0.413 254 Q N 0.713 120.561 119.800 0.080 0.000 2.045 254 Q HA -0.282 4.058 4.340 -0.000 0.000 0.206 254 Q C 1.796 177.871 176.000 0.125 0.000 0.991 254 Q CA 2.273 58.133 55.803 0.094 0.000 0.851 254 Q CB 0.020 28.803 28.738 0.075 0.000 0.911 254 Q HN 0.425 nan 8.270 nan 0.000 0.418 255 D N -0.912 119.559 120.400 0.118 0.000 2.116 255 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 255 D C 1.734 178.124 176.300 0.150 0.000 0.998 255 D CA 1.761 55.831 54.000 0.117 0.000 0.836 255 D CB -0.525 40.336 40.800 0.101 0.000 0.951 255 D HN 0.512 nan 8.370 nan 0.000 0.449 256 H N 0.837 119.942 119.070 0.058 0.000 2.319 256 H HA -0.090 4.465 4.556 -0.000 0.000 0.297 256 H C 1.701 177.102 175.328 0.122 0.000 1.097 256 H CA 2.070 58.163 56.048 0.074 0.000 1.285 256 H CB 0.088 29.871 29.762 0.035 0.000 1.368 256 H HN 0.005 nan 8.280 nan 0.000 0.495 257 N N -0.346 118.576 118.700 0.370 0.000 2.244 257 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 257 N C 2.153 177.770 175.510 0.178 0.000 1.016 257 N CA 1.730 54.955 53.050 0.291 0.000 0.866 257 N CB -0.604 38.017 38.487 0.223 0.000 0.980 257 N HN 0.663 nan 8.380 nan 0.000 0.430 258 T N -0.657 113.973 114.554 0.127 0.000 2.942 258 T HA 0.090 4.440 4.350 -0.000 0.000 0.265 258 T C 2.050 176.777 174.700 0.046 0.000 1.062 258 T CA 0.298 62.450 62.100 0.086 0.000 1.139 258 T CB -0.201 68.712 68.868 0.075 0.000 0.883 258 T HN 0.078 nan 8.240 nan 0.000 0.468 259 I N -0.534 120.053 120.570 0.028 0.000 2.163 259 I HA -0.059 4.111 4.170 -0.000 0.000 0.240 259 I C 2.589 178.661 176.117 -0.075 0.000 1.081 259 I CA 1.421 62.693 61.300 -0.047 0.000 1.353 259 I CB -0.561 37.402 38.000 -0.061 0.000 1.054 259 I HN 0.417 nan 8.210 nan 0.000 0.407 260 W N 2.684 123.866 121.300 -0.197 0.000 2.335 260 W HA -0.226 4.434 4.660 -0.000 0.000 0.311 260 W C 2.201 178.672 176.519 -0.079 0.000 1.213 260 W CA 1.858 59.095 57.345 -0.181 0.000 1.274 260 W CB -0.146 29.157 29.460 -0.262 0.000 1.148 260 W HN 0.234 nan 8.180 nan 0.000 0.498 261 E N -0.602 119.643 120.200 0.075 0.000 2.150 261 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 261 E C 2.429 178.971 176.600 -0.097 0.000 0.985 261 E CA 1.156 57.566 56.400 0.016 0.000 0.814 261 E CB -0.734 29.033 29.700 0.111 0.000 0.752 261 E HN 0.315 nan 8.360 nan 0.000 0.466 262 G N 0.748 109.494 108.800 -0.090 0.000 2.402 262 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 262 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 262 G C 1.687 176.506 174.900 -0.136 0.000 1.162 262 G CA 0.803 45.857 45.100 -0.077 0.000 0.777 262 G HN 0.297 nan 8.290 nan 0.000 0.539 263 C N -0.407 118.743 119.300 -0.249 0.000 2.453 263 C HA -0.020 4.440 4.460 -0.000 0.000 0.277 263 C C 2.988 177.783 174.990 -0.326 0.000 1.262 263 C CA 0.552 59.396 59.018 -0.289 0.000 1.718 263 C CB -1.194 26.317 27.740 -0.381 0.000 2.031 263 C HN 0.585 nan 8.230 nan 0.000 0.480 264 C N 0.765 119.759 119.300 -0.509 0.000 2.410 264 C HA -0.118 4.342 4.460 -0.000 0.000 0.281 264 C C 2.986 177.875 174.990 -0.169 0.000 1.318 264 C CA 1.195 59.965 59.018 -0.413 0.000 1.776 264 C CB -1.542 25.900 27.740 -0.497 0.000 1.942 264 C HN 0.595 nan 8.230 nan 0.000 0.508 265 R N -0.490 119.940 120.500 -0.118 0.000 2.075 265 R HA -0.029 4.311 4.340 -0.000 0.000 0.226 265 R C 2.052 178.351 176.300 -0.002 0.000 1.114 265 R CA 1.094 57.175 56.100 -0.032 0.000 0.972 265 R CB -0.408 29.891 30.300 -0.001 0.000 0.869 265 R HN 0.495 nan 8.270 nan 0.000 0.437 266 L N 0.767 121.984 121.223 -0.010 0.000 2.201 266 L HA 0.010 4.350 4.340 -0.000 0.000 0.212 266 L C -0.093 176.795 176.870 0.030 0.000 1.105 266 L CA 1.698 56.565 54.840 0.045 0.000 0.775 266 L CB 0.248 42.309 42.059 0.003 0.000 0.913 266 L HN -0.013 nan 8.230 nan 0.000 0.440 267 E N -1.193 118.991 120.200 -0.027 0.000 2.908 267 E HA 0.217 4.567 4.350 -0.000 0.000 0.291 267 E C -2.106 174.485 176.600 -0.016 0.000 1.154 267 E CA -1.555 54.837 56.400 -0.013 0.000 0.784 267 E CB 1.245 30.933 29.700 -0.020 0.000 1.500 267 E HN 0.029 nan 8.360 nan 0.000 0.382 268 P HA -0.156 nan 4.420 nan 0.000 0.222 268 P C 1.397 178.731 177.300 0.056 0.000 1.142 268 P CA 1.451 64.558 63.100 0.011 0.000 0.788 268 P CB 0.143 31.845 31.700 0.004 0.000 0.767 269 T N -3.716 110.905 114.554 0.112 0.000 2.995 269 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 269 T C 1.700 176.598 174.700 0.330 0.000 1.091 269 T CA 0.543 62.758 62.100 0.192 0.000 1.128 269 T CB -1.209 67.831 68.868 0.286 0.000 0.891 269 T HN 0.054 nan 8.240 nan 0.000 0.492 270 L N 1.411 122.766 121.223 0.220 0.000 2.447 270 L HA -0.098 4.242 4.340 -0.000 0.000 0.225 270 L C 2.758 179.790 176.870 0.269 0.000 1.148 270 L CA 1.499 56.434 54.840 0.158 0.000 0.808 270 L CB -0.628 41.304 42.059 -0.211 0.000 0.928 270 L HN 0.538 nan 8.230 nan 0.000 0.448 271 K N -0.491 120.042 120.400 0.222 0.000 2.293 271 K HA -0.220 4.100 4.320 -0.000 0.000 0.204 271 K C 0.575 177.337 176.600 0.271 0.000 1.045 271 K CA 1.941 58.375 56.287 0.246 0.000 0.933 271 K CB -0.112 32.471 32.500 0.138 0.000 0.736 271 K HN 0.357 nan 8.250 nan 0.000 0.463 272 D N 0.233 120.806 120.400 0.288 0.000 2.503 272 D HA 0.168 4.807 4.640 -0.000 0.000 0.218 272 D C -0.405 176.118 176.300 0.371 0.000 1.183 272 D CA -0.064 54.089 54.000 0.255 0.000 0.827 272 D CB 0.930 41.807 40.800 0.127 0.000 1.034 272 D HN 0.347 nan 8.370 nan 0.000 0.510 273 A N 1.263 124.353 122.820 0.450 0.000 2.440 273 A HA 0.196 4.516 4.320 -0.000 0.000 0.251 273 A C 0.463 178.216 177.584 0.281 0.000 1.089 273 A CA 0.030 52.288 52.037 0.369 0.000 0.779 273 A CB 0.505 19.667 19.000 0.270 0.000 1.022 273 A HN -0.075 nan 8.150 nan 0.000 0.492 274 K N 2.138 122.651 120.400 0.189 0.000 2.276 274 K HA 0.355 4.675 4.320 -0.000 0.000 0.283 274 K C -0.682 175.981 176.600 0.106 0.000 1.044 274 K CA 0.040 56.397 56.287 0.117 0.000 0.944 274 K CB 1.116 33.672 32.500 0.092 0.000 1.012 274 K HN 0.619 nan 8.250 nan 0.000 0.472 275 I N 3.668 124.275 120.570 0.061 0.000 2.416 275 I HA -0.066 4.104 4.170 -0.000 0.000 0.288 275 I C 1.344 177.495 176.117 0.057 0.000 1.051 275 I CA -0.014 61.328 61.300 0.069 0.000 1.375 275 I CB 1.208 39.211 38.000 0.004 0.000 1.407 275 I HN 0.541 nan 8.210 nan 0.000 0.516 276 V N 3.889 123.850 119.914 0.079 0.000 3.644 276 V HA 0.574 4.694 4.120 -0.000 0.000 0.267 276 V C 0.529 176.669 176.094 0.077 0.000 1.277 276 V CA 0.724 63.066 62.300 0.070 0.000 1.096 276 V CB 0.168 32.036 31.823 0.075 0.000 0.828 276 V HN 0.836 nan 8.190 nan 0.000 0.446 277 G N -0.424 108.431 108.800 0.092 0.000 2.387 277 G HA2 0.517 4.476 3.960 -0.000 0.000 0.294 277 G HA3 0.517 4.476 3.960 -0.000 0.000 0.294 277 G C -1.891 172.958 174.900 -0.086 0.000 1.509 277 G CA -0.650 44.439 45.100 -0.018 0.000 0.806 277 G HN 0.239 nan 8.290 nan 0.000 0.546 278 E N -0.568 119.330 120.200 -0.503 0.000 2.317 278 E HA 0.640 4.990 4.350 -0.000 0.000 0.270 278 E C -1.671 174.480 176.600 -0.747 0.000 0.885 278 E CA -0.680 55.538 56.400 -0.303 0.000 0.760 278 E CB 2.903 32.556 29.700 -0.079 0.000 1.227 278 E HN 0.465 nan 8.360 nan 0.000 0.434 279 Y N -0.545 119.759 120.300 0.007 0.000 2.597 279 Y HA 0.411 4.961 4.550 -0.000 0.000 0.340 279 Y C 0.012 175.890 175.900 -0.036 0.000 1.097 279 Y CA -0.859 57.232 58.100 -0.015 0.000 1.037 279 Y CB 2.368 40.812 38.460 -0.026 0.000 1.305 279 Y HN 0.506 nan 8.280 nan 0.000 0.463 280 T N -0.974 113.624 114.554 0.073 0.000 2.900 280 T HA 0.936 5.286 4.350 -0.000 0.000 0.295 280 T C -0.537 174.043 174.700 -0.201 0.000 1.044 280 T CA -0.479 61.586 62.100 -0.059 0.000 0.995 280 T CB 1.937 70.753 68.868 -0.086 0.000 1.072 280 T HN 1.184 nan 8.240 nan 0.000 0.473 281 G N 1.064 109.657 108.800 -0.345 0.000 2.692 281 G HA2 0.607 4.567 3.960 -0.000 0.000 0.291 281 G HA3 0.607 4.567 3.960 -0.000 0.000 0.291 281 G C -1.872 172.642 174.900 -0.644 0.000 1.423 281 G CA -0.870 43.941 45.100 -0.483 0.000 0.843 281 G HN 0.561 nan 8.290 nan 0.000 0.486 282 F N 1.190 121.050 119.950 -0.149 0.000 2.361 282 F HA 0.494 5.021 4.527 -0.000 0.000 0.364 282 F C 1.135 176.722 175.800 -0.354 0.000 1.120 282 F CA -0.889 56.907 58.000 -0.341 0.000 1.102 282 F CB 1.369 40.048 39.000 -0.536 0.000 1.183 282 F HN 0.077 nan 8.300 nan 0.000 0.476 283 R N 4.676 125.050 120.500 -0.210 0.000 2.401 283 R HA 0.179 4.519 4.340 -0.000 0.000 0.299 283 R C -2.313 173.879 176.300 -0.181 0.000 1.064 283 R CA -1.533 54.439 56.100 -0.213 0.000 1.000 283 R CB 0.122 30.216 30.300 -0.343 0.000 0.973 283 R HN 0.288 nan 8.270 nan 0.000 0.438 284 P HA 0.015 nan 4.420 nan 0.000 0.263 284 P C -0.331 176.962 177.300 -0.011 0.000 1.601 284 P CA 0.015 63.062 63.100 -0.088 0.000 1.161 284 P CB 0.376 32.071 31.700 -0.008 0.000 1.730 285 V N 5.070 124.972 119.914 -0.021 0.000 2.614 285 V HA 0.287 4.407 4.120 -0.000 0.000 0.291 285 V C 0.932 177.064 176.094 0.063 0.000 1.049 285 V CA 0.247 62.581 62.300 0.057 0.000 1.038 285 V CB 0.255 32.123 31.823 0.075 0.000 0.980 285 V HN 0.532 nan 8.190 nan 0.000 0.481 286 R N 3.796 124.342 120.500 0.077 0.000 2.644 286 R HA 0.311 4.650 4.340 -0.000 0.000 0.257 286 R C -2.360 173.969 176.300 0.048 0.000 1.082 286 R CA -1.054 55.081 56.100 0.058 0.000 0.927 286 R CB 2.167 32.497 30.300 0.051 0.000 1.258 286 R HN 0.419 nan 8.270 nan 0.000 0.459 287 P HA -0.141 nan 4.420 nan 0.000 0.216 287 P C -0.675 176.633 177.300 0.013 0.000 1.150 287 P CA 1.286 64.386 63.100 0.000 0.000 0.843 287 P CB 0.312 32.008 31.700 -0.008 0.000 0.787 288 Q N -1.547 118.265 119.800 0.021 0.000 2.345 288 Q HA 0.376 4.716 4.340 -0.000 0.000 0.275 288 Q C -1.107 174.904 176.000 0.019 0.000 1.063 288 Q CA -1.044 54.782 55.803 0.038 0.000 0.819 288 Q CB 2.770 31.513 28.738 0.008 0.000 1.356 288 Q HN -0.293 nan 8.270 nan 0.000 0.418 289 V N 1.944 121.895 119.914 0.061 0.000 2.763 289 V HA 0.011 4.131 4.120 -0.000 0.000 0.306 289 V C 0.405 176.395 176.094 -0.173 0.000 1.059 289 V CA 0.446 62.680 62.300 -0.110 0.000 1.138 289 V CB 0.583 32.391 31.823 -0.025 0.000 0.940 289 V HN 0.595 nan 8.190 nan 0.000 0.489 290 R N 4.572 124.813 120.500 -0.431 0.000 2.204 290 R HA 0.508 4.848 4.340 -0.000 0.000 0.341 290 R C -1.276 174.845 176.300 -0.298 0.000 1.035 290 R CA -0.607 55.224 56.100 -0.448 0.000 0.887 290 R CB 0.521 30.293 30.300 -0.880 0.000 1.114 290 R HN 0.474 nan 8.270 nan 0.000 0.473 291 L N 5.374 126.549 121.223 -0.081 0.000 2.529 291 L HA 0.437 4.777 4.340 -0.000 0.000 0.260 291 L C -1.559 175.350 176.870 0.064 0.000 0.997 291 L CA -0.222 54.613 54.840 -0.008 0.000 0.885 291 L CB 1.097 43.121 42.059 -0.057 0.000 1.185 291 L HN 0.860 nan 8.230 nan 0.000 0.442 292 E N 3.185 123.435 120.200 0.084 0.000 2.396 292 E HA 0.421 4.771 4.350 -0.000 0.000 0.280 292 E C -1.593 175.070 176.600 0.105 0.000 1.065 292 E CA -1.073 55.383 56.400 0.093 0.000 0.831 292 E CB 1.637 31.387 29.700 0.085 0.000 1.272 292 E HN 0.546 nan 8.360 nan 0.000 0.443 293 R N 0.721 121.257 120.500 0.061 0.000 2.560 293 R HA 0.345 4.684 4.340 -0.000 0.000 0.270 293 R C -0.826 175.492 176.300 0.031 0.000 1.074 293 R CA -0.126 55.984 56.100 0.016 0.000 1.140 293 R CB 1.072 31.373 30.300 0.002 0.000 1.073 293 R HN 0.709 nan 8.270 nan 0.000 0.527 294 E N 2.181 122.366 120.200 -0.025 0.000 2.343 294 E HA 0.074 4.424 4.350 -0.000 0.000 0.288 294 E C -1.616 174.943 176.600 -0.069 0.000 0.907 294 E CA -0.482 55.916 56.400 -0.004 0.000 0.792 294 E CB 1.334 31.100 29.700 0.110 0.000 1.275 294 E HN 0.591 nan 8.360 nan 0.000 0.402 295 Q N 3.871 123.635 119.800 -0.061 0.000 2.288 295 Q HA 0.372 4.712 4.340 -0.000 0.000 0.258 295 Q C -0.422 175.506 176.000 -0.120 0.000 0.957 295 Q CA -0.085 55.667 55.803 -0.085 0.000 0.919 295 Q CB 1.424 30.118 28.738 -0.073 0.000 1.185 295 Q HN 0.454 nan 8.270 nan 0.000 0.408 296 L N 3.553 124.683 121.223 -0.155 0.000 2.313 296 L HA 0.528 4.868 4.340 -0.000 0.000 0.283 296 L C -0.270 176.340 176.870 -0.434 0.000 1.013 296 L CA -0.582 54.077 54.840 -0.302 0.000 0.816 296 L CB 1.508 43.450 42.059 -0.196 0.000 1.236 296 L HN 0.509 nan 8.230 nan 0.000 0.419 297 R N 3.607 123.745 120.500 -0.603 0.000 2.494 297 R HA 0.593 4.932 4.340 -0.000 0.000 0.305 297 R C -1.576 174.304 176.300 -0.700 0.000 0.959 297 R CA -0.493 55.327 56.100 -0.467 0.000 0.864 297 R CB 1.825 31.994 30.300 -0.219 0.000 1.159 297 R HN 0.299 nan 8.270 nan 0.000 0.446 298 F N 1.760 121.723 119.950 0.022 0.000 2.771 298 F HA 0.339 4.866 4.527 -0.000 0.000 0.365 298 F C 1.087 176.896 175.800 0.016 0.000 1.169 298 F CA -0.306 57.709 58.000 0.025 0.000 1.093 298 F CB 1.655 40.675 39.000 0.034 0.000 1.363 298 F HN 0.883 nan 8.300 nan 0.000 0.496 299 G N 1.881 110.758 108.800 0.127 0.000 2.846 299 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.317 299 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.317 299 G C 1.251 176.179 174.900 0.048 0.000 1.210 299 G CA 0.783 45.930 45.100 0.078 0.000 0.972 299 G HN 0.694 nan 8.290 nan 0.000 0.567 300 S N 0.189 115.922 115.700 0.055 0.000 2.524 300 S HA 0.423 4.893 4.470 -0.000 0.000 0.215 300 S C 1.126 175.752 174.600 0.044 0.000 0.986 300 S CA 1.304 59.526 58.200 0.036 0.000 0.911 300 S CB -0.211 63.006 63.200 0.028 0.000 0.805 300 S HN 1.389 nan 8.310 nan 0.000 0.501 301 S N 2.601 118.350 115.700 0.083 0.000 2.455 301 S HA 0.301 4.771 4.470 -0.000 0.000 0.278 301 S C -0.468 174.176 174.600 0.074 0.000 1.216 301 S CA -0.452 57.811 58.200 0.104 0.000 1.055 301 S CB -0.241 63.076 63.200 0.195 0.000 0.939 301 S HN 0.396 nan 8.310 nan 0.000 0.494 302 N N 3.856 122.579 118.700 0.037 0.000 2.949 302 N HA 0.202 4.942 4.740 -0.000 0.000 0.243 302 N C -0.501 175.016 175.510 0.012 0.000 1.113 302 N CA -0.173 52.878 53.050 0.002 0.000 0.980 302 N CB 1.169 39.645 38.487 -0.018 0.000 1.256 302 N HN 0.726 nan 8.380 nan 0.000 0.508 303 T N -1.241 113.338 114.554 0.040 0.000 2.795 303 T HA 0.390 4.740 4.350 -0.000 0.000 0.282 303 T C 0.129 174.824 174.700 -0.008 0.000 0.980 303 T CA -0.808 61.318 62.100 0.044 0.000 1.012 303 T CB 1.727 70.666 68.868 0.119 0.000 0.936 303 T HN 0.035 nan 8.240 nan 0.000 0.457 304 E N 2.148 122.327 120.200 -0.034 0.000 2.319 304 E HA 0.515 4.865 4.350 -0.000 0.000 0.268 304 E C -0.658 175.884 176.600 -0.097 0.000 1.050 304 E CA -0.660 55.698 56.400 -0.070 0.000 0.878 304 E CB 2.053 31.709 29.700 -0.073 0.000 1.066 304 E HN 0.526 nan 8.360 nan 0.000 0.406 305 V N 3.645 123.459 119.914 -0.167 0.000 2.623 305 V HA 0.392 4.512 4.120 -0.000 0.000 0.304 305 V C -0.281 175.618 176.094 -0.326 0.000 1.054 305 V CA -0.627 61.490 62.300 -0.304 0.000 0.882 305 V CB 1.670 33.179 31.823 -0.523 0.000 1.002 305 V HN 0.476 nan 8.190 nan 0.000 0.424 306 I N 4.137 124.546 120.570 -0.268 0.000 2.406 306 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 306 I C -0.474 175.523 176.117 -0.200 0.000 0.999 306 I CA -0.584 60.614 61.300 -0.171 0.000 1.124 306 I CB 1.535 39.519 38.000 -0.027 0.000 1.289 306 I HN 0.643 nan 8.210 nan 0.000 0.441 307 H N 4.445 123.534 119.070 0.031 0.000 2.472 307 H HA 0.432 4.988 4.556 -0.000 0.000 0.335 307 H C -0.179 175.172 175.328 0.039 0.000 1.136 307 H CA -0.472 55.632 56.048 0.093 0.000 1.264 307 H CB 1.050 30.872 29.762 0.100 0.000 1.486 307 H HN 0.417 nan 8.280 nan 0.000 0.517 308 N N 2.238 121.085 118.700 0.245 0.000 2.793 308 N HA 0.093 4.833 4.740 -0.000 0.000 0.251 308 N C -2.038 173.662 175.510 0.315 0.000 1.308 308 N CA -0.579 52.562 53.050 0.153 0.000 0.781 308 N CB 0.264 38.828 38.487 0.127 0.000 1.439 308 N HN 0.622 nan 8.380 nan 0.000 0.562 309 Y N -0.685 119.630 120.300 0.026 0.000 2.713 309 Y HA 0.663 5.213 4.550 -0.000 0.000 0.335 309 Y C 0.605 176.336 175.900 -0.280 0.000 1.222 309 Y CA -0.648 57.444 58.100 -0.013 0.000 1.061 309 Y CB 0.789 39.310 38.460 0.101 0.000 1.314 309 Y HN 0.306 nan 8.280 nan 0.000 0.453 310 G N 0.792 109.637 108.800 0.074 0.000 2.130 310 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 310 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 310 G C -0.168 174.607 174.900 -0.209 0.000 0.999 310 G CA 0.259 45.340 45.100 -0.031 0.000 0.686 310 G HN 1.096 nan 8.290 nan 0.000 0.515 311 H N 0.344 119.342 119.070 -0.119 0.000 2.562 311 H HA 0.394 4.950 4.556 -0.000 0.000 0.272 311 H C 2.230 177.191 175.328 -0.611 0.000 1.019 311 H CA 1.403 57.158 56.048 -0.489 0.000 1.160 311 H CB -0.013 29.504 29.762 -0.408 0.000 1.334 311 H HN 1.277 nan 8.280 nan 0.000 0.611 312 G N 0.478 109.254 108.800 -0.041 0.000 2.594 312 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.297 312 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.297 312 G C 1.372 176.360 174.900 0.145 0.000 1.273 312 G CA 0.138 45.332 45.100 0.156 0.000 0.974 312 G HN 0.568 nan 8.290 nan 0.000 0.552 313 G N -0.587 108.458 108.800 0.408 0.000 3.262 313 G HA2 0.427 4.386 3.960 -0.000 0.000 0.228 313 G HA3 0.427 4.386 3.960 -0.000 0.000 0.228 313 G C 0.691 175.768 174.900 0.294 0.000 1.197 313 G CA 1.369 46.631 45.100 0.269 0.000 0.819 313 G HN 1.373 nan 8.290 nan 0.000 0.531 314 Y N -2.863 117.533 120.300 0.161 0.000 2.706 314 Y HA 0.458 5.008 4.550 -0.000 0.000 0.255 314 Y C 1.598 177.540 175.900 0.069 0.000 1.163 314 Y CA -1.363 56.768 58.100 0.051 0.000 1.174 314 Y CB -0.243 38.278 38.460 0.102 0.000 1.200 314 Y HN -0.080 nan 8.280 nan 0.000 0.544 315 G N 1.900 110.634 108.800 -0.110 0.000 2.459 315 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 315 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 315 G C 1.456 176.355 174.900 -0.001 0.000 1.183 315 G CA 1.564 46.587 45.100 -0.128 0.000 0.776 315 G HN 0.457 nan 8.290 nan 0.000 0.552 316 L N 0.271 121.513 121.223 0.032 0.000 2.017 316 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 316 L C 3.208 180.239 176.870 0.269 0.000 1.073 316 L CA 1.660 56.564 54.840 0.107 0.000 0.745 316 L CB -0.846 41.230 42.059 0.029 0.000 0.894 316 L HN 0.177 nan 8.230 nan 0.000 0.432 317 T N -0.515 114.084 114.554 0.075 0.000 2.822 317 T HA -0.205 4.144 4.350 -0.000 0.000 0.270 317 T C 1.625 176.376 174.700 0.085 0.000 1.064 317 T CA 1.487 63.514 62.100 -0.122 0.000 1.131 317 T CB -0.025 68.544 68.868 -0.498 0.000 0.858 317 T HN 0.302 nan 8.240 nan 0.000 0.483 318 I N 0.286 120.980 120.570 0.207 0.000 4.338 318 I HA 0.078 4.248 4.170 -0.000 0.000 0.329 318 I C 2.185 178.405 176.117 0.172 0.000 1.378 318 I CA -0.152 61.315 61.300 0.278 0.000 1.170 318 I CB 0.134 38.349 38.000 0.358 0.000 1.206 318 I HN 0.319 nan 8.210 nan 0.000 0.432 319 H N 0.763 119.885 119.070 0.086 0.000 2.325 319 H HA -0.348 4.208 4.556 -0.000 0.000 0.293 319 H C 1.849 177.217 175.328 0.066 0.000 1.106 319 H CA 2.244 58.304 56.048 0.020 0.000 1.247 319 H CB -1.207 28.631 29.762 0.126 0.000 1.359 319 H HN 0.609 nan 8.280 nan 0.000 0.488 320 W N 2.914 123.762 121.300 -0.754 0.000 2.363 320 W HA -0.107 4.553 4.660 -0.000 0.000 0.296 320 W C 2.603 178.953 176.519 -0.282 0.000 1.212 320 W CA 1.659 58.668 57.345 -0.559 0.000 1.260 320 W CB -0.407 28.645 29.460 -0.681 0.000 1.131 320 W HN 0.410 nan 8.180 nan 0.000 0.530 321 G N 0.519 109.271 108.800 -0.079 0.000 2.480 321 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.216 321 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.216 321 G C 1.507 176.021 174.900 -0.642 0.000 1.200 321 G CA 1.726 46.756 45.100 -0.117 0.000 0.782 321 G HN 0.319 nan 8.290 nan 0.000 0.554 322 C N 1.154 119.959 119.300 -0.825 0.000 2.401 322 C HA 0.034 4.494 4.460 -0.000 0.000 0.276 322 C C 3.555 178.213 174.990 -0.554 0.000 1.233 322 C CA 0.960 59.436 59.018 -0.903 0.000 1.753 322 C CB -1.219 26.218 27.740 -0.505 0.000 2.029 322 C HN 0.587 nan 8.230 nan 0.000 0.478 323 A N 0.432 122.952 122.820 -0.500 0.000 1.883 323 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 323 A C 2.148 179.413 177.584 -0.532 0.000 1.186 323 A CA 1.648 53.380 52.037 -0.508 0.000 0.624 323 A CB -0.668 17.927 19.000 -0.676 0.000 0.822 323 A HN 0.628 nan 8.150 nan 0.000 0.444 324 L N -1.002 119.841 121.223 -0.634 0.000 2.012 324 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 324 L C 2.706 179.444 176.870 -0.220 0.000 1.073 324 L CA 1.861 56.446 54.840 -0.426 0.000 0.748 324 L CB -0.558 41.315 42.059 -0.310 0.000 0.891 324 L HN 0.485 nan 8.230 nan 0.000 0.431 325 E N 0.333 120.397 120.200 -0.227 0.000 2.038 325 E HA -0.198 4.151 4.350 -0.000 0.000 0.195 325 E C 2.103 178.669 176.600 -0.058 0.000 1.000 325 E CA 1.632 57.978 56.400 -0.091 0.000 0.803 325 E CB -0.325 29.271 29.700 -0.174 0.000 0.750 325 E HN 0.168 nan 8.360 nan 0.000 0.448 326 V N 0.903 120.744 119.914 -0.122 0.000 2.392 326 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 326 V C 2.337 178.459 176.094 0.046 0.000 1.059 326 V CA 1.847 64.124 62.300 -0.039 0.000 1.051 326 V CB -1.038 30.737 31.823 -0.079 0.000 0.658 326 V HN 0.478 nan 8.190 nan 0.000 0.455 327 A N -0.007 122.804 122.820 -0.014 0.000 1.865 327 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 327 A C 2.334 180.073 177.584 0.258 0.000 1.191 327 A CA 2.402 54.493 52.037 0.089 0.000 0.623 327 A CB -0.581 18.362 19.000 -0.095 0.000 0.826 327 A HN 0.560 nan 8.150 nan 0.000 0.444 328 K N -0.132 120.350 120.400 0.136 0.000 2.020 328 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 328 K C 1.958 178.656 176.600 0.164 0.000 1.050 328 K CA 1.953 58.334 56.287 0.157 0.000 0.929 328 K CB -0.469 32.094 32.500 0.105 0.000 0.714 328 K HN 0.490 nan 8.250 nan 0.000 0.443 329 L N -0.029 121.271 121.223 0.129 0.000 2.012 329 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 329 L C 2.597 179.529 176.870 0.103 0.000 1.073 329 L CA 1.471 56.367 54.840 0.093 0.000 0.748 329 L CB -0.752 41.351 42.059 0.074 0.000 0.891 329 L HN 0.227 nan 8.230 nan 0.000 0.431 330 F N 1.372 121.344 119.950 0.037 0.000 2.236 330 F HA -0.158 4.369 4.527 -0.000 0.000 0.302 330 F C 2.087 177.831 175.800 -0.095 0.000 1.073 330 F CA 1.317 59.319 58.000 0.003 0.000 1.336 330 F CB -0.392 38.657 39.000 0.081 0.000 1.040 330 F HN -0.022 nan 8.300 nan 0.000 0.507 331 G N 0.283 109.145 108.800 0.102 0.000 2.414 331 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 331 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 331 G C 1.721 176.489 174.900 -0.221 0.000 1.188 331 G CA 0.690 45.712 45.100 -0.129 0.000 0.783 331 G HN 0.327 nan 8.290 nan 0.000 0.537 332 K N 0.008 120.354 120.400 -0.090 0.000 2.074 332 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 332 K C 2.548 179.042 176.600 -0.177 0.000 1.048 332 K CA 1.164 57.392 56.287 -0.098 0.000 0.926 332 K CB -0.462 32.012 32.500 -0.042 0.000 0.713 332 K HN 0.194 nan 8.250 nan 0.000 0.444 333 V N 2.018 121.786 119.914 -0.243 0.000 2.287 333 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 333 V C 2.265 178.131 176.094 -0.381 0.000 1.053 333 V CA 1.645 63.767 62.300 -0.296 0.000 1.027 333 V CB -0.356 31.256 31.823 -0.353 0.000 0.646 333 V HN 0.305 nan 8.190 nan 0.000 0.447 334 L N 0.256 121.132 121.223 -0.579 0.000 2.083 334 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 334 L C 2.722 179.416 176.870 -0.293 0.000 1.083 334 L CA 2.218 56.754 54.840 -0.508 0.000 0.752 334 L CB -0.795 40.866 42.059 -0.663 0.000 0.899 334 L HN 0.606 nan 8.230 nan 0.000 0.433 335 E N 0.438 120.499 120.200 -0.232 0.000 2.110 335 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 335 E C 1.644 178.175 176.600 -0.114 0.000 0.988 335 E CA 1.330 57.647 56.400 -0.138 0.000 0.804 335 E CB -0.348 29.299 29.700 -0.088 0.000 0.745 335 E HN 0.546 nan 8.360 nan 0.000 0.458 336 E N 0.745 120.872 120.200 -0.123 0.000 2.265 336 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 336 E C 2.086 178.628 176.600 -0.097 0.000 0.996 336 E CA 0.763 57.105 56.400 -0.097 0.000 0.832 336 E CB -0.179 29.463 29.700 -0.096 0.000 0.756 336 E HN 0.272 nan 8.360 nan 0.000 0.491 337 R N 0.899 121.325 120.500 -0.124 0.000 2.317 337 R HA -0.016 4.324 4.340 -0.000 0.000 0.208 337 R C -0.074 176.171 176.300 -0.092 0.000 0.914 337 R CA 0.268 56.303 56.100 -0.109 0.000 1.060 337 R CB 0.116 30.334 30.300 -0.137 0.000 1.015 337 R HN -0.013 nan 8.270 nan 0.000 0.498 338 N N 0.664 119.311 118.700 -0.089 0.000 2.741 338 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 338 N C -0.569 174.896 175.510 -0.074 0.000 1.115 338 N CA 1.457 54.466 53.050 -0.069 0.000 0.724 338 N CB -1.426 37.030 38.487 -0.052 0.000 1.090 338 N HN 0.385 nan 8.380 nan 0.000 0.558 339 L N 0.000 121.160 121.223 -0.105 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 339 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502