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 2otd_1_B DATA FIRST_RESID 2 DATA SEQUENCE SNWPYPRIVA HRGGGKLAPE NTLAAIDVGA KYGHKXIEFD AKLSKDGEIF DATA SEQUENCE LLHDDNLERT SNGWGVAGEL NWQDLLRVDA GSWYSKAFKG EPLPLLSQVA DATA SEQUENCE ERCREHGXXA NIEIKPTTGT GPLTGKXVAL AARQLWAGXT PPLLSSFEID DATA SEQUENCE ALEAAQQAAP ELPRGLLLDE WRDDWRELTA RLGCVSIHLN HKLLDKARVX DATA SEQUENCE QLKDAGLRIL VYTVNKPQHA AELLRWGVDC ICTDAIDVIG PNFTA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.659 174.600 0.099 0.000 1.055 2 S CA 0.000 58.229 58.200 0.049 0.000 1.107 2 S CB 0.000 63.222 63.200 0.036 0.000 0.593 3 N N 1.782 120.552 118.700 0.116 0.000 2.414 3 N HA 0.199 4.939 4.740 0.000 0.000 0.256 3 N C -0.961 174.670 175.510 0.202 0.000 1.029 3 N CA -0.122 52.998 53.050 0.117 0.000 0.948 3 N CB 1.193 39.714 38.487 0.055 0.000 1.102 3 N HN 0.685 nan 8.380 nan 0.000 0.496 4 W N 5.100 126.351 121.300 -0.082 0.000 1.949 4 W HA 0.291 4.951 4.660 0.000 0.000 0.299 4 W C -2.316 174.089 176.519 -0.191 0.000 0.959 4 W CA -1.568 55.719 57.345 -0.097 0.000 1.665 4 W CB 1.226 30.684 29.460 -0.002 0.000 1.829 4 W HN 0.492 nan 8.180 nan 0.000 0.375 5 P HA -0.099 nan 4.420 nan 0.000 0.230 5 P C -0.225 176.667 177.300 -0.681 0.000 1.158 5 P CA 1.112 63.851 63.100 -0.603 0.000 0.769 5 P CB -0.057 31.270 31.700 -0.623 0.000 0.807 6 Y N 0.433 120.257 120.300 -0.794 0.000 2.359 6 Y HA 0.235 4.785 4.550 0.000 0.000 0.334 6 Y C -1.374 174.228 175.900 -0.497 0.000 1.058 6 Y CA -3.282 54.379 58.100 -0.732 0.000 1.244 6 Y CB -1.143 36.675 38.460 -1.069 0.000 1.187 6 Y HN -0.012 nan 8.280 nan 0.000 0.510 7 P HA 0.008 nan 4.420 nan 0.000 0.278 7 P C 0.860 178.230 177.300 0.116 0.000 1.268 7 P CA -0.024 63.102 63.100 0.043 0.000 0.813 7 P CB 0.791 32.536 31.700 0.074 0.000 1.180 8 R N -0.555 120.026 120.500 0.134 0.000 2.167 8 R HA 0.163 4.503 4.340 0.000 0.000 0.201 8 R C 0.131 176.524 176.300 0.155 0.000 1.024 8 R CA 0.548 56.744 56.100 0.160 0.000 1.053 8 R CB 0.331 30.718 30.300 0.145 0.000 0.987 8 R HN 0.306 nan 8.270 nan 0.000 0.493 9 I N 2.038 122.704 120.570 0.160 0.000 2.404 9 I HA 0.311 4.482 4.170 0.000 0.000 0.293 9 I C -0.369 175.844 176.117 0.160 0.000 0.992 9 I CA -0.835 60.566 61.300 0.168 0.000 1.149 9 I CB 1.803 39.944 38.000 0.235 0.000 1.315 9 I HN -0.227 nan 8.210 nan 0.000 0.446 10 V N 4.640 124.609 119.914 0.093 0.000 2.555 10 V HA 0.618 4.738 4.120 0.000 0.000 0.302 10 V C 0.386 176.471 176.094 -0.015 0.000 1.038 10 V CA -0.924 61.411 62.300 0.059 0.000 0.887 10 V CB 1.848 33.701 31.823 0.050 0.000 0.991 10 V HN 0.866 nan 8.190 nan 0.000 0.434 11 A N 3.116 125.905 122.820 -0.051 0.000 2.347 11 A HA 0.333 4.653 4.320 0.000 0.000 0.287 11 A C 0.091 177.688 177.584 0.022 0.000 1.199 11 A CA -0.215 51.752 52.037 -0.115 0.000 0.851 11 A CB -0.342 18.564 19.000 -0.156 0.000 1.118 11 A HN 0.994 nan 8.150 nan 0.000 0.525 12 H N 2.993 122.009 119.070 -0.089 0.000 2.878 12 H HA 0.194 4.750 4.556 0.000 0.000 0.290 12 H C 0.026 175.330 175.328 -0.040 0.000 1.065 12 H CA -0.070 55.939 56.048 -0.066 0.000 1.477 12 H CB -0.045 29.673 29.762 -0.073 0.000 1.484 12 H HN 0.872 nan 8.280 nan 0.000 0.504 13 R N 3.520 123.898 120.500 -0.204 0.000 3.336 13 R HA -0.260 4.080 4.340 0.000 0.000 0.260 13 R C 1.149 177.410 176.300 -0.063 0.000 1.032 13 R CA 0.498 56.492 56.100 -0.177 0.000 0.693 13 R CB -1.844 28.218 30.300 -0.398 0.000 1.134 13 R HN 1.160 nan 8.270 nan 0.000 0.433 14 G N -1.511 107.304 108.800 0.025 0.000 4.148 14 G HA2 -0.375 3.586 3.960 0.000 0.000 0.221 14 G HA3 -0.375 3.586 3.960 0.000 0.000 0.221 14 G C 0.632 175.523 174.900 -0.015 0.000 1.373 14 G CA 0.272 45.383 45.100 0.020 0.000 0.940 14 G HN 1.020 nan 8.290 nan 0.000 0.610 15 G N 0.051 108.812 108.800 -0.065 0.000 4.238 15 G HA2 0.621 4.581 3.960 0.000 0.000 0.292 15 G HA3 0.621 4.581 3.960 0.000 0.000 0.292 15 G C 1.394 176.235 174.900 -0.099 0.000 1.036 15 G CA 1.417 46.473 45.100 -0.073 0.000 0.812 15 G HN 2.172 nan 8.290 nan 0.000 0.489 16 G N 1.756 110.506 108.800 -0.083 0.000 2.566 16 G HA2 -0.297 3.663 3.960 0.000 0.000 0.280 16 G HA3 -0.297 3.663 3.960 0.000 0.000 0.280 16 G C 0.862 175.749 174.900 -0.022 0.000 1.225 16 G CA 0.821 45.895 45.100 -0.042 0.000 0.966 16 G HN 1.240 nan 8.290 nan 0.000 0.560 17 K N 0.209 120.623 120.400 0.023 0.000 2.570 17 K HA 0.636 4.956 4.320 0.000 0.000 0.210 17 K C 1.426 178.111 176.600 0.142 0.000 1.048 17 K CA 0.269 56.620 56.287 0.107 0.000 1.167 17 K CB 0.230 32.810 32.500 0.134 0.000 0.892 17 K HN 0.407 nan 8.250 nan 0.000 0.480 18 L N 0.335 121.560 121.223 0.002 0.000 2.592 18 L HA 0.386 4.726 4.340 0.000 0.000 0.227 18 L C 0.315 177.029 176.870 -0.261 0.000 1.127 18 L CA -0.213 54.639 54.840 0.019 0.000 0.884 18 L CB 0.120 42.178 42.059 -0.000 0.000 1.065 18 L HN 0.443 nan 8.230 nan 0.000 0.457 19 A N -0.444 121.939 122.820 -0.729 0.000 2.599 19 A HA 0.565 4.885 4.320 0.000 0.000 0.294 19 A C -2.790 174.019 177.584 -1.292 0.000 1.055 19 A CA -0.926 50.288 52.037 -1.373 0.000 0.683 19 A CB 0.770 19.342 19.000 -0.713 0.000 1.278 19 A HN -0.225 nan 8.150 nan 0.000 0.412 20 P HA 0.132 nan 4.420 nan 0.000 0.258 20 P C -0.037 177.142 177.300 -0.201 0.000 1.187 20 P CA 0.533 63.217 63.100 -0.693 0.000 0.767 20 P CB -0.077 31.206 31.700 -0.694 0.000 0.770 21 E N 2.966 123.218 120.200 0.086 0.000 2.508 21 E HA -0.142 4.208 4.350 0.000 0.000 0.266 21 E C -0.302 176.333 176.600 0.057 0.000 1.010 21 E CA -0.293 56.131 56.400 0.041 0.000 0.955 21 E CB -0.573 29.167 29.700 0.065 0.000 0.946 21 E HN 0.376 nan 8.360 nan 0.000 0.454 22 N N 0.357 119.062 118.700 0.008 0.000 2.756 22 N HA -0.157 4.583 4.740 0.000 0.000 0.248 22 N C -1.439 174.096 175.510 0.042 0.000 1.062 22 N CA 0.976 54.052 53.050 0.043 0.000 0.696 22 N CB -0.773 37.764 38.487 0.082 0.000 0.946 22 N HN 0.575 nan 8.380 nan 0.000 0.548 23 T N -0.177 114.373 114.554 -0.007 0.000 2.903 23 T HA 0.359 4.709 4.350 0.000 0.000 0.299 23 T C 0.953 175.634 174.700 -0.032 0.000 1.093 23 T CA -0.818 61.280 62.100 -0.004 0.000 1.002 23 T CB 1.657 70.507 68.868 -0.030 0.000 1.127 23 T HN -0.067 nan 8.240 nan 0.000 0.488 24 L N 2.086 123.300 121.223 -0.015 0.000 2.042 24 L HA -0.028 4.312 4.340 0.000 0.000 0.210 24 L C 2.781 179.655 176.870 0.007 0.000 1.076 24 L CA 2.244 57.068 54.840 -0.026 0.000 0.749 24 L CB -1.635 40.413 42.059 -0.017 0.000 0.893 24 L HN 0.881 nan 8.230 nan 0.000 0.432 25 A N -0.613 122.233 122.820 0.043 0.000 1.917 25 A HA -0.212 4.108 4.320 0.000 0.000 0.219 25 A C 2.492 180.108 177.584 0.054 0.000 1.182 25 A CA 2.171 54.275 52.037 0.111 0.000 0.633 25 A CB -0.842 18.311 19.000 0.256 0.000 0.819 25 A HN 0.421 nan 8.150 nan 0.000 0.448 26 A N -0.335 122.448 122.820 -0.061 0.000 1.930 26 A HA -0.026 4.294 4.320 0.000 0.000 0.217 26 A C 2.103 179.682 177.584 -0.009 0.000 1.175 26 A CA 1.406 53.380 52.037 -0.104 0.000 0.627 26 A CB -0.589 18.308 19.000 -0.171 0.000 0.815 26 A HN 0.500 nan 8.150 nan 0.000 0.443 27 I N 0.091 120.666 120.570 0.008 0.000 2.208 27 I HA -0.265 3.905 4.170 0.000 0.000 0.245 27 I C 1.796 178.001 176.117 0.146 0.000 1.097 27 I CA 1.518 62.854 61.300 0.059 0.000 1.363 27 I CB -0.434 37.571 38.000 0.008 0.000 1.051 27 I HN 0.237 nan 8.210 nan 0.000 0.413 28 D N 0.392 120.882 120.400 0.150 0.000 2.144 28 D HA -0.133 4.508 4.640 0.000 0.000 0.199 28 D C 2.341 178.740 176.300 0.164 0.000 0.984 28 D CA 1.121 55.269 54.000 0.246 0.000 0.834 28 D CB -0.206 40.710 40.800 0.194 0.000 0.955 28 D HN 0.167 nan 8.370 nan 0.000 0.465 29 V N 0.803 120.800 119.914 0.138 0.000 2.515 29 V HA -0.109 4.011 4.120 0.000 0.000 0.250 29 V C 2.521 178.761 176.094 0.244 0.000 1.058 29 V CA 1.751 64.151 62.300 0.166 0.000 1.064 29 V CB -0.823 31.094 31.823 0.158 0.000 0.675 29 V HN 0.215 nan 8.190 nan 0.000 0.461 30 G N 0.134 109.046 108.800 0.185 0.000 2.491 30 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 30 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 30 G C 1.783 176.834 174.900 0.252 0.000 1.180 30 G CA 1.164 46.388 45.100 0.207 0.000 0.774 30 G HN 0.604 nan 8.290 nan 0.000 0.562 31 A N 0.750 123.663 122.820 0.155 0.000 1.940 31 A HA -0.037 4.283 4.320 0.000 0.000 0.219 31 A C 2.294 179.854 177.584 -0.039 0.000 1.176 31 A CA 1.998 54.032 52.037 -0.005 0.000 0.631 31 A CB -0.361 18.439 19.000 -0.334 0.000 0.814 31 A HN 0.421 nan 8.150 nan 0.000 0.446 32 K N -1.689 118.701 120.400 -0.016 0.000 2.209 32 K HA -0.139 4.181 4.320 0.000 0.000 0.204 32 K C 0.586 177.066 176.600 -0.200 0.000 1.048 32 K CA 1.411 57.617 56.287 -0.136 0.000 0.940 32 K CB -0.241 32.144 32.500 -0.192 0.000 0.729 32 K HN 0.673 nan 8.250 nan 0.000 0.451 33 Y N -0.152 120.186 120.300 0.064 0.000 2.532 33 Y HA 0.168 4.718 4.550 0.000 0.000 0.283 33 Y C 1.334 177.231 175.900 -0.006 0.000 1.181 33 Y CA 0.143 58.287 58.100 0.074 0.000 1.256 33 Y CB 0.698 39.269 38.460 0.184 0.000 1.112 33 Y HN 0.231 nan 8.280 nan 0.000 0.521 34 G N -0.650 108.194 108.800 0.073 0.000 2.184 34 G HA2 -0.344 3.616 3.960 0.000 0.000 0.264 34 G HA3 -0.344 3.616 3.960 0.000 0.000 0.264 34 G C 0.035 174.924 174.900 -0.018 0.000 0.975 34 G CA 0.100 45.189 45.100 -0.018 0.000 0.642 34 G HN 0.506 nan 8.290 nan 0.000 0.536 35 H N 1.376 120.498 119.070 0.088 0.000 2.871 35 H HA 0.481 5.037 4.556 0.000 0.000 0.355 35 H C 1.005 176.381 175.328 0.080 0.000 1.092 35 H CA 0.652 56.751 56.048 0.085 0.000 1.420 35 H CB 0.680 30.497 29.762 0.092 0.000 1.400 35 H HN 0.165 nan 8.280 nan 0.000 0.604 39 E N 4.342 124.594 120.200 0.086 0.000 2.227 39 E HA 0.749 5.099 4.350 0.000 0.000 0.268 39 E C -2.009 174.614 176.600 0.038 0.000 0.907 39 E CA -0.431 55.916 56.400 -0.089 0.000 0.786 39 E CB 2.500 32.155 29.700 -0.075 0.000 1.191 39 E HN 0.588 nan 8.360 nan 0.000 0.411 40 F N -0.078 119.832 119.950 -0.067 0.000 2.678 40 F HA 0.411 4.938 4.527 0.000 0.000 0.308 40 F C -1.038 174.716 175.800 -0.077 0.000 1.118 40 F CA -1.206 56.748 58.000 -0.075 0.000 0.959 40 F CB 0.914 39.891 39.000 -0.038 0.000 1.305 40 F HN 0.028 nan 8.300 nan 0.000 0.443 41 D N 2.472 122.940 120.400 0.114 0.000 2.380 41 D HA 0.492 5.133 4.640 0.000 0.000 0.230 41 D C -0.174 176.153 176.300 0.046 0.000 1.154 41 D CA 0.205 54.229 54.000 0.040 0.000 0.859 41 D CB 1.618 42.467 40.800 0.081 0.000 1.045 41 D HN 0.884 nan 8.370 nan 0.000 0.495 42 A N 2.882 125.698 122.820 -0.006 0.000 2.294 42 A HA 0.729 5.049 4.320 0.000 0.000 0.330 42 A C 0.196 177.687 177.584 -0.156 0.000 1.133 42 A CA -0.438 51.570 52.037 -0.049 0.000 0.836 42 A CB 1.589 20.603 19.000 0.023 0.000 1.190 42 A HN 0.481 nan 8.150 nan 0.000 0.492 43 K N -0.230 120.015 120.400 -0.259 0.000 2.711 43 K HA 0.456 4.776 4.320 0.000 0.000 0.294 43 K C -2.406 174.015 176.600 -0.298 0.000 1.037 43 K CA -0.721 55.368 56.287 -0.330 0.000 0.858 43 K CB 1.276 33.444 32.500 -0.552 0.000 1.521 43 K HN 0.502 nan 8.250 nan 0.000 0.386 44 L N 1.790 122.949 121.223 -0.107 0.000 2.341 44 L HA 0.451 4.791 4.340 0.000 0.000 0.278 44 L C -0.213 176.840 176.870 0.305 0.000 1.005 44 L CA 0.033 54.922 54.840 0.083 0.000 0.818 44 L CB 1.635 43.719 42.059 0.043 0.000 1.259 44 L HN 0.717 nan 8.230 nan 0.000 0.418 45 S N 3.587 119.528 115.700 0.402 0.000 2.614 45 S HA 0.202 4.672 4.470 0.000 0.000 0.265 45 S C 1.168 175.874 174.600 0.177 0.000 1.303 45 S CA -0.270 58.127 58.200 0.328 0.000 1.000 45 S CB 0.728 64.100 63.200 0.286 0.000 0.935 45 S HN 0.686 nan 8.310 nan 0.000 0.551 46 K N 1.073 121.553 120.400 0.133 0.000 2.113 46 K HA -0.180 4.140 4.320 0.000 0.000 0.208 46 K C 0.589 177.234 176.600 0.074 0.000 1.047 46 K CA 2.109 58.448 56.287 0.087 0.000 0.928 46 K CB -0.842 31.696 32.500 0.063 0.000 0.716 46 K HN 0.911 nan 8.250 nan 0.000 0.446 47 D N -1.197 119.254 120.400 0.084 0.000 2.460 47 D HA 0.102 4.742 4.640 0.000 0.000 0.229 47 D C 0.669 177.001 176.300 0.054 0.000 1.170 47 D CA 0.425 54.464 54.000 0.066 0.000 0.827 47 D CB -0.246 40.597 40.800 0.071 0.000 0.973 47 D HN 0.295 nan 8.370 nan 0.000 0.496 48 G N 0.843 109.679 108.800 0.060 0.000 2.221 48 G HA2 -0.265 3.695 3.960 0.000 0.000 0.265 48 G HA3 -0.265 3.695 3.960 0.000 0.000 0.265 48 G C -0.130 174.775 174.900 0.008 0.000 1.041 48 G CA -0.144 44.979 45.100 0.038 0.000 0.807 48 G HN 0.350 nan 8.290 nan 0.000 0.502 49 E N -0.521 119.681 120.200 0.004 0.000 2.313 49 E HA 0.475 4.825 4.350 0.000 0.000 0.272 49 E C 0.792 177.369 176.600 -0.038 0.000 1.038 49 E CA -0.468 55.863 56.400 -0.115 0.000 0.863 49 E CB 1.256 30.762 29.700 -0.323 0.000 1.060 49 E HN 0.412 nan 8.360 nan 0.000 0.402 50 I N 4.128 124.637 120.570 -0.100 0.000 2.330 50 I HA 0.291 4.461 4.170 0.000 0.000 0.289 50 I C -0.114 175.984 176.117 -0.031 0.000 1.001 50 I CA -0.642 60.636 61.300 -0.037 0.000 1.193 50 I CB 0.089 38.070 38.000 -0.031 0.000 1.345 50 I HN 0.345 nan 8.210 nan 0.000 0.461 51 F N 6.139 126.024 119.950 -0.108 0.000 2.691 51 F HA 0.789 5.316 4.527 0.000 0.000 0.334 51 F C -1.679 174.156 175.800 0.058 0.000 1.107 51 F CA -1.341 56.628 58.000 -0.052 0.000 0.991 51 F CB 1.169 40.196 39.000 0.046 0.000 1.400 51 F HN 0.062 nan 8.300 nan 0.000 0.503 52 L N 2.711 123.984 121.223 0.083 0.000 2.313 52 L HA 0.762 5.102 4.340 0.000 0.000 0.283 52 L C -1.351 175.550 176.870 0.052 0.000 1.013 52 L CA -0.914 53.919 54.840 -0.013 0.000 0.816 52 L CB 1.546 43.660 42.059 0.090 0.000 1.236 52 L HN 0.726 nan 8.230 nan 0.000 0.419 53 L N 1.960 123.137 121.223 -0.076 0.000 2.666 53 L HA 0.254 4.594 4.340 0.000 0.000 0.259 53 L C 0.287 177.179 176.870 0.036 0.000 0.919 53 L CA -0.218 54.659 54.840 0.062 0.000 0.927 53 L CB 1.498 43.674 42.059 0.193 0.000 1.423 53 L HN 0.589 nan 8.230 nan 0.000 0.426 54 H N 2.023 121.076 119.070 -0.028 0.000 2.290 54 H HA 0.030 4.586 4.556 0.000 0.000 0.306 54 H C -0.433 174.869 175.328 -0.043 0.000 1.049 54 H CA 1.200 57.222 56.048 -0.043 0.000 1.288 54 H CB 0.424 30.159 29.762 -0.044 0.000 1.406 54 H HN 0.774 nan 8.280 nan 0.000 0.515 55 D N 0.368 120.573 120.400 -0.324 0.000 2.303 55 D HA -0.117 4.523 4.640 0.000 0.000 0.233 55 D C 0.822 177.024 176.300 -0.164 0.000 1.313 55 D CA 0.626 54.440 54.000 -0.310 0.000 0.883 55 D CB 0.248 40.944 40.800 -0.174 0.000 1.220 55 D HN 0.402 nan 8.370 nan 0.000 0.490 56 D N -1.102 119.223 120.400 -0.125 0.000 2.262 56 D HA 0.007 4.647 4.640 0.000 0.000 0.212 56 D C 0.102 176.398 176.300 -0.007 0.000 0.964 56 D CA 0.519 54.485 54.000 -0.056 0.000 0.875 56 D CB 0.281 41.047 40.800 -0.056 0.000 0.996 56 D HN 0.182 nan 8.370 nan 0.000 0.497 57 N N -0.344 118.344 118.700 -0.020 0.000 2.502 57 N HA 0.310 5.050 4.740 0.000 0.000 0.280 57 N C 0.675 176.183 175.510 -0.003 0.000 1.223 57 N CA -0.393 52.660 53.050 0.004 0.000 0.966 57 N CB 1.141 39.631 38.487 0.005 0.000 1.203 57 N HN -0.101 nan 8.380 nan 0.000 0.565 58 L N 0.515 121.739 121.223 0.001 0.000 2.554 58 L HA 0.173 4.513 4.340 0.000 0.000 0.225 58 L C 1.179 178.024 176.870 -0.041 0.000 1.104 58 L CA 0.442 55.269 54.840 -0.021 0.000 0.866 58 L CB 0.080 42.104 42.059 -0.058 0.000 1.047 58 L HN 0.444 nan 8.230 nan 0.000 0.468 59 E N 0.141 120.331 120.200 -0.016 0.000 2.152 59 E HA -0.168 4.182 4.350 0.000 0.000 0.192 59 E C 2.126 178.663 176.600 -0.105 0.000 0.983 59 E CA 0.728 57.125 56.400 -0.005 0.000 0.818 59 E CB 0.033 29.756 29.700 0.039 0.000 0.758 59 E HN 0.236 nan 8.360 nan 0.000 0.467 60 R N 0.233 120.625 120.500 -0.179 0.000 2.057 60 R HA -0.057 4.283 4.340 0.000 0.000 0.229 60 R C 1.426 177.312 176.300 -0.691 0.000 1.136 60 R CA 1.809 57.718 56.100 -0.317 0.000 0.952 60 R CB -0.111 30.029 30.300 -0.267 0.000 0.848 60 R HN 0.266 nan 8.270 nan 0.000 0.430 61 T N -1.642 112.493 114.554 -0.698 0.000 3.243 61 T HA 0.259 4.609 4.350 0.000 0.000 0.264 61 T C -0.080 174.305 174.700 -0.526 0.000 1.000 61 T CA 0.023 61.423 62.100 -1.167 0.000 0.901 61 T CB 0.153 68.695 68.868 -0.543 0.000 1.083 61 T HN 0.295 nan 8.240 nan 0.000 0.559 62 S N 0.836 116.375 115.700 -0.269 0.000 2.694 62 S HA 0.356 4.826 4.470 0.000 0.000 0.273 62 S C -0.660 173.986 174.600 0.076 0.000 1.180 62 S CA -0.446 57.782 58.200 0.048 0.000 0.864 62 S CB 0.445 63.661 63.200 0.026 0.000 1.198 62 S HN 0.231 nan 8.310 nan 0.000 0.499 63 N N 0.369 119.120 118.700 0.084 0.000 2.238 63 N HA 0.294 5.034 4.740 0.000 0.000 0.222 63 N C 0.393 175.926 175.510 0.039 0.000 1.133 63 N CA 0.233 53.346 53.050 0.104 0.000 0.854 63 N CB 0.359 38.909 38.487 0.105 0.000 1.041 63 N HN 0.843 nan 8.380 nan 0.000 0.510 64 G N -0.261 108.501 108.800 -0.064 0.000 2.601 64 G HA2 0.650 4.610 3.960 0.000 0.000 0.317 64 G HA3 0.650 4.610 3.960 0.000 0.000 0.317 64 G C -1.385 173.482 174.900 -0.056 0.000 1.246 64 G CA -0.939 43.960 45.100 -0.335 0.000 1.012 64 G HN 0.380 nan 8.290 nan 0.000 0.494 65 W N -2.261 119.027 121.300 -0.020 0.000 3.075 65 W HA 0.768 5.428 4.660 0.000 0.000 0.334 65 W C 0.336 176.845 176.519 -0.016 0.000 1.243 65 W CA -0.947 56.386 57.345 -0.020 0.000 1.170 65 W CB 0.650 30.099 29.460 -0.017 0.000 1.452 65 W HN 1.771 nan 8.180 nan 0.000 0.572 66 G N -0.450 108.490 108.800 0.232 0.000 2.660 66 G HA2 0.019 3.979 3.960 0.000 0.000 0.215 66 G HA3 0.019 3.979 3.960 0.000 0.000 0.215 66 G C -1.698 173.233 174.900 0.052 0.000 1.345 66 G CA -0.540 44.640 45.100 0.135 0.000 0.877 66 G HN 1.310 nan 8.290 nan 0.000 0.549 67 V N 1.800 121.739 119.914 0.042 0.000 2.304 67 V HA 0.523 4.643 4.120 0.000 0.000 0.269 67 V C 1.688 177.810 176.094 0.046 0.000 1.036 67 V CA 0.896 63.220 62.300 0.040 0.000 0.840 67 V CB 0.295 32.141 31.823 0.040 0.000 1.036 67 V HN 1.938 nan 8.190 nan 0.000 0.466 68 A N 4.645 127.509 122.820 0.073 0.000 1.927 68 A HA -0.168 4.152 4.320 0.000 0.000 0.220 68 A C 2.231 179.902 177.584 0.146 0.000 1.185 68 A CA 2.333 54.434 52.037 0.107 0.000 0.639 68 A CB -0.797 18.375 19.000 0.286 0.000 0.820 68 A HN 0.969 nan 8.150 nan 0.000 0.451 69 G N -1.269 107.643 108.800 0.186 0.000 2.559 69 G HA2 -0.072 3.888 3.960 0.000 0.000 0.216 69 G HA3 -0.072 3.888 3.960 0.000 0.000 0.216 69 G C 1.254 176.217 174.900 0.105 0.000 1.126 69 G CA 0.797 46.005 45.100 0.181 0.000 0.778 69 G HN 0.691 nan 8.290 nan 0.000 0.543 70 E N -0.682 119.559 120.200 0.069 0.000 2.435 70 E HA 0.156 4.506 4.350 0.000 0.000 0.195 70 E C 0.426 177.042 176.600 0.027 0.000 1.029 70 E CA -0.175 56.251 56.400 0.044 0.000 0.865 70 E CB 0.108 29.829 29.700 0.035 0.000 0.833 70 E HN 0.384 nan 8.360 nan 0.000 0.510 71 L N 1.163 122.393 121.223 0.013 0.000 2.352 71 L HA 0.334 4.674 4.340 0.000 0.000 0.269 71 L C 0.120 176.990 176.870 -0.000 0.000 1.034 71 L CA -1.241 53.586 54.840 -0.021 0.000 0.806 71 L CB 0.757 42.765 42.059 -0.085 0.000 1.244 71 L HN -0.127 nan 8.230 nan 0.000 0.447 72 N N 0.249 118.945 118.700 -0.007 0.000 2.513 72 N HA -0.000 4.740 4.740 0.000 0.000 0.274 72 N C 0.550 176.077 175.510 0.028 0.000 1.189 72 N CA -0.509 52.565 53.050 0.039 0.000 0.975 72 N CB 1.073 39.582 38.487 0.036 0.000 1.157 72 N HN 0.826 nan 8.380 nan 0.000 0.465 73 W N 1.799 123.042 121.300 -0.095 0.000 2.318 73 W HA -0.309 4.351 4.660 0.000 0.000 0.313 73 W C 1.532 177.972 176.519 -0.131 0.000 1.221 73 W CA 1.552 58.815 57.345 -0.136 0.000 1.266 73 W CB 0.066 29.480 29.460 -0.077 0.000 1.150 73 W HN 0.659 nan 8.180 nan 0.000 0.496 74 Q N 0.364 120.041 119.800 -0.205 0.000 2.217 74 Q HA -0.255 4.085 4.340 0.000 0.000 0.209 74 Q C 1.694 177.489 176.000 -0.341 0.000 0.988 74 Q CA 2.400 58.022 55.803 -0.301 0.000 0.878 74 Q CB -0.299 28.377 28.738 -0.102 0.000 0.909 74 Q HN 0.271 nan 8.270 nan 0.000 0.424 75 D N -0.206 120.028 120.400 -0.276 0.000 2.162 75 D HA -0.094 4.546 4.640 0.000 0.000 0.203 75 D C 1.907 177.981 176.300 -0.378 0.000 0.967 75 D CA 0.700 54.540 54.000 -0.267 0.000 0.840 75 D CB -0.030 40.656 40.800 -0.190 0.000 0.972 75 D HN 0.333 nan 8.370 nan 0.000 0.482 76 L N 0.473 121.400 121.223 -0.493 0.000 2.093 76 L HA -0.146 4.194 4.340 0.000 0.000 0.208 76 L C 2.351 178.756 176.870 -0.775 0.000 1.085 76 L CA 0.216 54.681 54.840 -0.624 0.000 0.755 76 L CB -0.257 41.374 42.059 -0.713 0.000 0.904 76 L HN 0.027 nan 8.230 nan 0.000 0.435 77 L N 0.095 120.698 121.223 -1.034 0.000 2.137 77 L HA -0.245 4.095 4.340 0.000 0.000 0.213 77 L C 2.540 179.156 176.870 -0.422 0.000 1.085 77 L CA 1.799 56.150 54.840 -0.817 0.000 0.760 77 L CB -0.577 41.044 42.059 -0.731 0.000 0.893 77 L HN 0.151 nan 8.230 nan 0.000 0.434 78 R N -1.775 118.516 120.500 -0.349 0.000 2.275 78 R HA 0.096 4.436 4.340 0.000 0.000 0.199 78 R C 0.329 176.515 176.300 -0.191 0.000 0.989 78 R CA -0.187 55.777 56.100 -0.226 0.000 1.016 78 R CB 0.135 30.315 30.300 -0.200 0.000 0.918 78 R HN 0.123 nan 8.270 nan 0.000 0.473 79 V N 1.738 121.517 119.914 -0.225 0.000 2.811 79 V HA -0.040 4.080 4.120 0.000 0.000 0.302 79 V C 0.180 176.228 176.094 -0.076 0.000 1.063 79 V CA -0.115 62.088 62.300 -0.163 0.000 1.088 79 V CB 1.196 32.911 31.823 -0.181 0.000 0.982 79 V HN 0.060 nan 8.190 nan 0.000 0.485 80 D N 3.298 123.687 120.400 -0.017 0.000 2.467 80 D HA 0.426 5.066 4.640 0.000 0.000 0.220 80 D C 0.396 176.781 176.300 0.141 0.000 1.103 80 D CA -0.408 53.626 54.000 0.056 0.000 0.886 80 D CB 1.356 42.196 40.800 0.067 0.000 1.025 80 D HN 0.624 nan 8.370 nan 0.000 0.514 81 A N 2.638 125.556 122.820 0.162 0.000 2.476 81 A HA 0.498 4.818 4.320 0.000 0.000 0.263 81 A C 1.249 179.051 177.584 0.363 0.000 1.342 81 A CA 0.299 52.507 52.037 0.285 0.000 0.926 81 A CB 0.078 19.208 19.000 0.216 0.000 1.019 81 A HN 0.579 nan 8.150 nan 0.000 0.515 82 G N -1.893 107.052 108.800 0.242 0.000 2.571 82 G HA2 0.085 4.045 3.960 0.000 0.000 0.204 82 G HA3 0.085 4.045 3.960 0.000 0.000 0.204 82 G C 1.379 176.248 174.900 -0.053 0.000 1.315 82 G CA 0.908 46.019 45.100 0.017 0.000 0.593 82 G HN 0.337 nan 8.290 nan 0.000 1.002 83 S N 1.360 117.127 115.700 0.111 0.000 2.387 83 S HA -0.158 4.313 4.470 0.000 0.000 0.230 83 S C 2.018 176.679 174.600 0.101 0.000 1.035 83 S CA 1.735 60.002 58.200 0.113 0.000 1.014 83 S CB -0.544 62.739 63.200 0.139 0.000 0.836 83 S HN 0.735 nan 8.310 nan 0.000 0.466 84 W N 0.909 122.280 121.300 0.119 0.000 2.325 84 W HA -0.243 4.417 4.660 0.000 0.000 0.299 84 W C 1.959 178.540 176.519 0.103 0.000 1.215 84 W CA 1.052 58.454 57.345 0.095 0.000 1.244 84 W CB -1.282 28.227 29.460 0.082 0.000 1.140 84 W HN 0.360 nan 8.180 nan 0.000 0.523 85 Y N 2.988 122.609 120.300 -1.131 0.000 2.133 85 Y HA -0.071 4.479 4.550 0.000 0.000 0.287 85 Y C 1.438 177.142 175.900 -0.326 0.000 1.134 85 Y CA 2.790 60.291 58.100 -0.998 0.000 1.133 85 Y CB -0.205 37.475 38.460 -1.300 0.000 0.987 85 Y HN 0.017 nan 8.280 nan 0.000 0.502 86 S N -2.058 113.671 115.700 0.048 0.000 2.578 86 S HA 0.261 4.731 4.470 0.000 0.000 0.272 86 S C -0.148 174.545 174.600 0.156 0.000 1.145 86 S CA -0.767 57.507 58.200 0.124 0.000 0.835 86 S CB 1.410 64.769 63.200 0.265 0.000 1.104 86 S HN 0.186 nan 8.310 nan 0.000 0.458 87 K N 0.766 121.216 120.400 0.083 0.000 2.209 87 K HA -0.008 4.312 4.320 0.000 0.000 0.204 87 K C 2.168 178.777 176.600 0.015 0.000 1.048 87 K CA 1.426 57.743 56.287 0.049 0.000 0.940 87 K CB -0.540 31.975 32.500 0.024 0.000 0.729 87 K HN 0.720 nan 8.250 nan 0.000 0.451 88 A N 0.385 123.191 122.820 -0.023 0.000 2.125 88 A HA -0.092 4.228 4.320 0.000 0.000 0.219 88 A C 1.091 178.417 177.584 -0.431 0.000 1.156 88 A CA 1.003 52.899 52.037 -0.234 0.000 0.671 88 A CB -0.375 18.422 19.000 -0.337 0.000 0.794 88 A HN 0.231 nan 8.150 nan 0.000 0.459 89 F N -0.803 119.131 119.950 -0.026 0.000 2.819 89 F HA 0.245 4.772 4.527 0.000 0.000 0.294 89 F C 1.568 177.350 175.800 -0.030 0.000 1.166 89 F CA -0.193 57.778 58.000 -0.049 0.000 1.374 89 F CB 0.326 39.263 39.000 -0.105 0.000 0.956 89 F HN 0.066 nan 8.300 nan 0.000 0.509 90 K N 1.421 121.863 120.400 0.069 0.000 2.052 90 K HA -0.195 4.125 4.320 0.000 0.000 0.215 90 K C 2.360 178.995 176.600 0.058 0.000 1.053 90 K CA 2.048 58.369 56.287 0.057 0.000 0.934 90 K CB -0.983 31.528 32.500 0.018 0.000 0.717 90 K HN 0.342 nan 8.250 nan 0.000 0.450 91 G N 0.119 108.942 108.800 0.039 0.000 2.545 91 G HA2 -0.294 3.666 3.960 0.000 0.000 0.222 91 G HA3 -0.294 3.666 3.960 0.000 0.000 0.222 91 G C 0.355 175.287 174.900 0.054 0.000 1.126 91 G CA 0.880 46.001 45.100 0.036 0.000 0.754 91 G HN 0.471 nan 8.290 nan 0.000 0.583 92 E N 1.612 121.868 120.200 0.093 0.000 2.324 92 E HA 0.314 4.664 4.350 0.000 0.000 0.271 92 E C -2.155 174.492 176.600 0.079 0.000 1.028 92 E CA -2.141 54.320 56.400 0.101 0.000 0.890 92 E CB 1.076 30.861 29.700 0.143 0.000 1.004 92 E HN 0.131 nan 8.360 nan 0.000 0.431 93 P HA 0.156 nan 4.420 nan 0.000 0.279 93 P C -0.610 176.746 177.300 0.093 0.000 1.252 93 P CA -0.430 62.699 63.100 0.049 0.000 0.811 93 P CB 0.573 32.298 31.700 0.043 0.000 1.035 94 L N 2.985 124.263 121.223 0.093 0.000 2.513 94 L HA 0.205 4.546 4.340 0.000 0.000 0.272 94 L C -1.734 175.328 176.870 0.321 0.000 1.187 94 L CA -1.260 53.706 54.840 0.211 0.000 0.895 94 L CB -0.325 41.837 42.059 0.172 0.000 1.147 94 L HN 0.254 nan 8.230 nan 0.000 0.483 95 P HA 0.350 nan 4.420 nan 0.000 0.290 95 P C -0.847 176.587 177.300 0.223 0.000 1.275 95 P CA -0.692 62.547 63.100 0.232 0.000 0.841 95 P CB 1.450 33.200 31.700 0.083 0.000 1.042 96 L N 2.806 124.082 121.223 0.088 0.000 2.395 96 L HA 0.139 4.479 4.340 0.000 0.000 0.269 96 L C 2.181 179.018 176.870 -0.055 0.000 1.133 96 L CA -0.689 54.092 54.840 -0.097 0.000 0.812 96 L CB 0.264 42.183 42.059 -0.234 0.000 1.125 96 L HN 0.301 nan 8.230 nan 0.000 0.452 97 L N 2.411 123.614 121.223 -0.033 0.000 2.034 97 L HA -0.311 4.029 4.340 0.000 0.000 0.217 97 L C 2.691 179.554 176.870 -0.011 0.000 1.077 97 L CA 2.407 57.269 54.840 0.036 0.000 0.769 97 L CB -0.445 41.689 42.059 0.125 0.000 0.890 97 L HN 0.973 nan 8.230 nan 0.000 0.435 98 S N -1.530 114.137 115.700 -0.054 0.000 2.374 98 S HA -0.322 4.148 4.470 0.000 0.000 0.227 98 S C 1.881 176.399 174.600 -0.136 0.000 1.037 98 S CA 1.635 59.774 58.200 -0.100 0.000 1.024 98 S CB -0.707 62.439 63.200 -0.090 0.000 0.861 98 S HN 0.700 nan 8.310 nan 0.000 0.456 99 Q N 0.426 120.163 119.800 -0.105 0.000 2.119 99 Q HA 0.006 4.346 4.340 0.000 0.000 0.201 99 Q C 2.446 178.355 176.000 -0.152 0.000 0.972 99 Q CA 1.510 57.249 55.803 -0.106 0.000 0.847 99 Q CB -0.424 28.282 28.738 -0.053 0.000 0.903 99 Q HN 0.532 nan 8.270 nan 0.000 0.433 100 V N 1.082 120.896 119.914 -0.168 0.000 2.295 100 V HA -0.298 3.822 4.120 0.000 0.000 0.246 100 V C 2.327 178.284 176.094 -0.229 0.000 1.049 100 V CA 1.815 63.973 62.300 -0.236 0.000 1.024 100 V CB -1.112 30.478 31.823 -0.388 0.000 0.648 100 V HN 0.409 nan 8.190 nan 0.000 0.447 101 A N -0.013 122.617 122.820 -0.318 0.000 1.903 101 A HA -0.321 4.000 4.320 0.000 0.000 0.219 101 A C 2.178 179.472 177.584 -0.483 0.000 1.191 101 A CA 2.384 53.986 52.037 -0.725 0.000 0.638 101 A CB -0.624 17.747 19.000 -1.049 0.000 0.823 101 A HN 0.533 nan 8.150 nan 0.000 0.451 102 E N -0.693 119.309 120.200 -0.331 0.000 2.268 102 E HA -0.102 4.248 4.350 0.000 0.000 0.195 102 E C 2.147 178.618 176.600 -0.217 0.000 0.995 102 E CA 0.681 56.935 56.400 -0.243 0.000 0.836 102 E CB -0.111 29.480 29.700 -0.181 0.000 0.763 102 E HN 0.377 nan 8.360 nan 0.000 0.491 103 R N -0.508 119.854 120.500 -0.230 0.000 2.062 103 R HA -0.004 4.336 4.340 0.000 0.000 0.229 103 R C 2.380 178.545 176.300 -0.224 0.000 1.128 103 R CA 1.120 57.050 56.100 -0.283 0.000 0.960 103 R CB -1.150 28.991 30.300 -0.265 0.000 0.855 103 R HN 0.313 nan 8.270 nan 0.000 0.432 104 C N 0.373 119.603 119.300 -0.117 0.000 2.398 104 C HA -0.120 4.340 4.460 0.000 0.000 0.276 104 C C 2.824 177.816 174.990 0.003 0.000 1.222 104 C CA 0.966 59.993 59.018 0.016 0.000 1.746 104 C CB -0.906 26.907 27.740 0.121 0.000 2.039 104 C HN 0.510 nan 8.230 nan 0.000 0.470 105 R N 1.140 121.584 120.500 -0.093 0.000 2.097 105 R HA -0.206 4.134 4.340 0.000 0.000 0.236 105 R C 2.051 178.338 176.300 -0.021 0.000 1.135 105 R CA 2.144 58.201 56.100 -0.071 0.000 0.934 105 R CB -0.506 29.715 30.300 -0.132 0.000 0.846 105 R HN 0.558 nan 8.270 nan 0.000 0.431 106 E N -1.104 119.062 120.200 -0.056 0.000 2.219 106 E HA -0.214 4.136 4.350 0.000 0.000 0.198 106 E C 1.136 177.840 176.600 0.173 0.000 0.998 106 E CA 1.537 57.936 56.400 -0.002 0.000 0.818 106 E CB 0.001 29.638 29.700 -0.106 0.000 0.741 106 E HN 0.605 nan 8.360 nan 0.000 0.477 107 H N -1.558 117.512 119.070 0.000 0.000 2.784 107 H HA 0.240 4.796 4.556 0.000 0.000 0.273 107 H C 0.681 176.029 175.328 0.033 0.000 1.112 107 H CA -0.504 55.556 56.048 0.019 0.000 1.162 107 H CB 0.960 30.740 29.762 0.030 0.000 1.586 107 H HN 0.205 nan 8.280 nan 0.000 0.548 112 N N 3.526 122.025 118.700 -0.336 0.000 2.521 112 N HA 0.336 5.076 4.740 0.000 0.000 0.236 112 N C -0.607 174.459 175.510 -0.739 0.000 1.067 112 N CA -0.423 52.343 53.050 -0.474 0.000 0.939 112 N CB 0.220 38.513 38.487 -0.322 0.000 1.201 112 N HN 0.589 nan 8.380 nan 0.000 0.511 113 I N 2.979 123.095 120.570 -0.756 0.000 2.278 113 I HA -0.006 4.164 4.170 0.000 0.000 0.300 113 I C 0.811 176.608 176.117 -0.534 0.000 1.174 113 I CA -0.098 60.713 61.300 -0.816 0.000 1.347 113 I CB -0.149 37.545 38.000 -0.511 0.000 1.473 113 I HN 0.515 nan 8.210 nan 0.000 0.595 114 E N 7.297 127.199 120.200 -0.498 0.000 2.328 114 E HA 0.130 4.481 4.350 0.000 0.000 0.265 114 E C -0.266 176.205 176.600 -0.215 0.000 1.057 114 E CA -0.471 55.733 56.400 -0.327 0.000 0.916 114 E CB 0.601 30.153 29.700 -0.246 0.000 0.993 114 E HN 0.504 nan 8.360 nan 0.000 0.446 115 I N 5.467 125.926 120.570 -0.184 0.000 2.436 115 I HA 0.095 4.265 4.170 0.000 0.000 0.289 115 I C 0.651 176.738 176.117 -0.050 0.000 1.083 115 I CA 0.033 61.266 61.300 -0.113 0.000 1.372 115 I CB 0.397 38.333 38.000 -0.106 0.000 1.408 115 I HN 0.315 nan 8.210 nan 0.000 0.516 116 K N 8.683 129.063 120.400 -0.034 0.000 2.920 116 K HA 0.414 4.734 4.320 0.000 0.000 0.175 116 K C -2.749 173.830 176.600 -0.035 0.000 1.099 116 K CA -1.769 54.525 56.287 0.011 0.000 0.939 116 K CB 1.073 33.611 32.500 0.064 0.000 1.148 116 K HN 0.209 nan 8.250 nan 0.000 0.613 117 P HA 0.176 nan 4.420 nan 0.000 0.277 117 P C -0.531 176.746 177.300 -0.038 0.000 1.271 117 P CA -0.212 62.863 63.100 -0.042 0.000 0.795 117 P CB 0.394 32.078 31.700 -0.025 0.000 1.101 118 T N 0.633 115.172 114.554 -0.026 0.000 2.902 118 T HA 0.091 4.441 4.350 0.000 0.000 0.301 118 T C 0.169 174.864 174.700 -0.009 0.000 1.012 118 T CA 0.070 62.164 62.100 -0.009 0.000 1.151 118 T CB -0.881 68.000 68.868 0.021 0.000 0.946 118 T HN 0.323 nan 8.240 nan 0.000 0.542 119 T N 3.140 117.685 114.554 -0.014 0.000 2.891 119 T HA 0.318 4.668 4.350 0.000 0.000 0.296 119 T C 1.637 176.337 174.700 -0.001 0.000 1.025 119 T CA 0.706 62.800 62.100 -0.010 0.000 1.149 119 T CB 0.043 68.903 68.868 -0.013 0.000 1.007 119 T HN 1.077 nan 8.240 nan 0.000 0.528 120 G N 2.389 111.190 108.800 0.001 0.000 2.176 120 G HA2 -0.327 3.633 3.960 0.000 0.000 0.253 120 G HA3 -0.327 3.633 3.960 0.000 0.000 0.253 120 G C 0.826 175.730 174.900 0.006 0.000 0.979 120 G CA 0.735 45.838 45.100 0.005 0.000 0.641 120 G HN 1.146 nan 8.290 nan 0.000 0.530 121 T N -1.952 112.605 114.554 0.005 0.000 3.054 121 T HA 0.463 4.813 4.350 0.000 0.000 0.255 121 T C 2.415 177.115 174.700 0.001 0.000 1.035 121 T CA 1.288 63.392 62.100 0.006 0.000 0.941 121 T CB 0.361 69.235 68.868 0.010 0.000 1.026 121 T HN 1.358 nan 8.240 nan 0.000 0.533 122 G N 3.333 112.132 108.800 -0.001 0.000 2.843 122 G HA2 -0.279 3.681 3.960 0.000 0.000 0.232 122 G HA3 -0.279 3.681 3.960 0.000 0.000 0.232 122 G C -0.608 174.288 174.900 -0.006 0.000 1.186 122 G CA 1.562 46.660 45.100 -0.003 0.000 0.766 122 G HN 0.510 nan 8.290 nan 0.000 0.647 123 P HA 0.049 nan 4.420 nan 0.000 0.221 123 P C 1.884 179.181 177.300 -0.004 0.000 1.150 123 P CA 0.387 63.484 63.100 -0.004 0.000 0.800 123 P CB -0.035 31.665 31.700 -0.001 0.000 0.787 124 L N -0.939 120.283 121.223 -0.001 0.000 2.179 124 L HA -0.013 4.327 4.340 0.000 0.000 0.208 124 L C 1.876 178.743 176.870 -0.004 0.000 1.096 124 L CA 2.028 56.868 54.840 0.001 0.000 0.779 124 L CB -1.493 40.570 42.059 0.007 0.000 0.922 124 L HN -0.090 nan 8.230 nan 0.000 0.443 125 T N -0.766 113.782 114.554 -0.009 0.000 2.668 125 T HA -0.083 4.267 4.350 0.000 0.000 0.262 125 T C 1.769 176.453 174.700 -0.027 0.000 1.045 125 T CA 1.208 63.297 62.100 -0.020 0.000 1.152 125 T CB -1.165 67.687 68.868 -0.027 0.000 0.864 125 T HN 0.484 nan 8.240 nan 0.000 0.419 126 G N 2.162 110.945 108.800 -0.028 0.000 2.553 126 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 126 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 126 G C 0.843 175.727 174.900 -0.027 0.000 1.195 126 G CA 0.847 45.926 45.100 -0.034 0.000 0.779 126 G HN 0.482 nan 8.290 nan 0.000 0.577 130 A N 0.862 123.665 122.820 -0.028 0.000 1.851 130 A HA -0.148 4.172 4.320 0.000 0.000 0.216 130 A C 1.899 179.483 177.584 -0.000 0.000 1.195 130 A CA 2.372 54.393 52.037 -0.027 0.000 0.622 130 A CB -0.526 18.459 19.000 -0.025 0.000 0.831 130 A HN 0.378 nan 8.150 nan 0.000 0.444 131 L N -0.617 120.611 121.223 0.008 0.000 2.093 131 L HA -0.104 4.236 4.340 0.000 0.000 0.208 131 L C 2.979 179.874 176.870 0.041 0.000 1.085 131 L CA 1.877 56.730 54.840 0.022 0.000 0.755 131 L CB -1.981 40.087 42.059 0.015 0.000 0.904 131 L HN 0.463 nan 8.230 nan 0.000 0.435 132 A N 0.038 122.884 122.820 0.043 0.000 1.877 132 A HA -0.111 4.209 4.320 0.000 0.000 0.216 132 A C 2.582 180.254 177.584 0.146 0.000 1.186 132 A CA 1.789 53.869 52.037 0.072 0.000 0.620 132 A CB -0.675 18.358 19.000 0.056 0.000 0.822 132 A HN 0.367 nan 8.150 nan 0.000 0.443 133 A N -0.045 122.853 122.820 0.130 0.000 1.865 133 A HA -0.217 4.103 4.320 0.000 0.000 0.217 133 A C 2.244 179.969 177.584 0.236 0.000 1.191 133 A CA 2.022 54.164 52.037 0.174 0.000 0.623 133 A CB -0.639 18.321 19.000 -0.067 0.000 0.826 133 A HN 0.603 nan 8.150 nan 0.000 0.444 134 R N -0.661 119.911 120.500 0.120 0.000 2.132 134 R HA -0.262 4.078 4.340 0.000 0.000 0.233 134 R C 2.413 178.799 176.300 0.143 0.000 1.125 134 R CA 2.285 58.455 56.100 0.116 0.000 0.914 134 R CB -0.602 29.736 30.300 0.064 0.000 0.845 134 R HN 0.650 nan 8.270 nan 0.000 0.431 135 Q N -0.166 119.698 119.800 0.106 0.000 2.197 135 Q HA -0.153 4.187 4.340 0.000 0.000 0.207 135 Q C 2.126 178.175 176.000 0.082 0.000 0.984 135 Q CA 1.683 57.531 55.803 0.076 0.000 0.869 135 Q CB 0.032 28.799 28.738 0.047 0.000 0.906 135 Q HN 0.487 nan 8.270 nan 0.000 0.426 136 L N -1.834 119.474 121.223 0.142 0.000 2.354 136 L HA -0.004 4.336 4.340 0.000 0.000 0.212 136 L C 1.255 178.129 176.870 0.006 0.000 1.091 136 L CA 0.078 54.957 54.840 0.066 0.000 0.828 136 L CB 0.015 42.126 42.059 0.087 0.000 0.973 136 L HN 0.353 nan 8.230 nan 0.000 0.461 137 W N 1.432 122.741 121.300 0.015 0.000 3.213 137 W HA 0.372 5.032 4.660 0.000 0.000 0.430 137 W C 0.420 176.950 176.519 0.018 0.000 0.975 137 W CA -0.754 56.604 57.345 0.022 0.000 2.015 137 W CB 0.086 29.568 29.460 0.036 0.000 1.047 137 W HN -0.010 nan 8.180 nan 0.000 0.797 138 A N 0.759 123.661 122.820 0.137 0.000 2.454 138 A HA 0.511 4.831 4.320 0.000 0.000 0.260 138 A C 0.920 178.535 177.584 0.053 0.000 1.106 138 A CA 1.113 53.201 52.037 0.085 0.000 0.780 138 A CB -0.214 18.815 19.000 0.049 0.000 1.044 138 A HN 0.574 nan 8.150 nan 0.000 0.498 142 P HA 0.105 nan 4.420 nan 0.000 0.263 142 P C -2.415 174.900 177.300 0.024 0.000 1.162 142 P CA -0.583 62.555 63.100 0.064 0.000 0.758 142 P CB -0.043 31.697 31.700 0.067 0.000 0.773 143 P HA 0.144 nan 4.420 nan 0.000 0.282 143 P C -0.920 176.156 177.300 -0.375 0.000 1.249 143 P CA -0.467 62.342 63.100 -0.486 0.000 0.806 143 P CB 0.669 31.686 31.700 -1.138 0.000 0.984 144 L N 3.834 124.747 121.223 -0.517 0.000 2.268 144 L HA 0.234 4.574 4.340 0.000 0.000 0.289 144 L C -0.795 175.835 176.870 -0.401 0.000 1.064 144 L CA -0.495 54.056 54.840 -0.481 0.000 0.824 144 L CB -0.794 40.816 42.059 -0.749 0.000 1.202 144 L HN 0.096 nan 8.230 nan 0.000 0.433 145 L N 4.638 125.679 121.223 -0.303 0.000 2.367 145 L HA 0.479 4.819 4.340 0.000 0.000 0.275 145 L C 0.649 177.323 176.870 -0.327 0.000 1.129 145 L CA 0.567 55.227 54.840 -0.300 0.000 0.839 145 L CB 0.678 42.607 42.059 -0.216 0.000 1.133 145 L HN 0.730 nan 8.230 nan 0.000 0.453 146 S N 0.834 116.290 115.700 -0.407 0.000 2.823 146 S HA 0.941 5.411 4.470 0.000 0.000 0.316 146 S C -0.379 174.011 174.600 -0.351 0.000 1.116 146 S CA -0.621 57.288 58.200 -0.484 0.000 0.911 146 S CB 2.101 64.828 63.200 -0.789 0.000 1.276 146 S HN 0.698 nan 8.310 nan 0.000 0.565 147 S N -1.094 114.373 115.700 -0.388 0.000 2.718 147 S HA 0.342 4.812 4.470 0.000 0.000 0.271 147 S C -1.722 172.662 174.600 -0.361 0.000 0.999 147 S CA -0.675 57.359 58.200 -0.277 0.000 0.899 147 S CB -0.654 62.466 63.200 -0.133 0.000 1.148 147 S HN 0.476 nan 8.310 nan 0.000 0.463 148 F N 1.366 121.281 119.950 -0.057 0.000 2.693 148 F HA 0.440 4.967 4.527 0.000 0.000 0.303 148 F C 0.760 176.547 175.800 -0.022 0.000 1.097 148 F CA -0.149 57.837 58.000 -0.024 0.000 1.330 148 F CB 0.595 39.592 39.000 -0.005 0.000 1.067 148 F HN 0.370 nan 8.300 nan 0.000 0.565 149 E N 0.680 120.931 120.200 0.085 0.000 2.325 149 E HA 0.236 4.586 4.350 0.000 0.000 0.248 149 E C 0.586 177.191 176.600 0.010 0.000 0.912 149 E CA -0.208 56.224 56.400 0.053 0.000 0.782 149 E CB 1.254 30.981 29.700 0.046 0.000 1.264 149 E HN 0.166 nan 8.360 nan 0.000 0.417 150 I N 0.842 121.419 120.570 0.011 0.000 2.567 150 I HA -0.232 3.938 4.170 0.000 0.000 0.257 150 I C 1.403 177.517 176.117 -0.004 0.000 1.184 150 I CA 0.833 62.131 61.300 -0.003 0.000 1.451 150 I CB -0.558 37.445 38.000 0.004 0.000 1.089 150 I HN 0.350 nan 8.210 nan 0.000 0.441 151 D N 1.317 121.718 120.400 0.002 0.000 2.472 151 D HA -0.352 4.288 4.640 0.000 0.000 0.194 151 D C 2.229 178.523 176.300 -0.010 0.000 1.023 151 D CA 2.676 56.675 54.000 -0.001 0.000 0.869 151 D CB -0.253 40.549 40.800 0.003 0.000 0.997 151 D HN 0.468 nan 8.370 nan 0.000 0.463 152 A N -0.684 122.126 122.820 -0.017 0.000 1.903 152 A HA 0.056 4.376 4.320 0.000 0.000 0.213 152 A C 2.211 179.773 177.584 -0.037 0.000 1.185 152 A CA 0.471 52.491 52.037 -0.028 0.000 0.628 152 A CB -0.629 18.348 19.000 -0.037 0.000 0.830 152 A HN 0.191 nan 8.150 nan 0.000 0.446 153 L N -0.032 121.165 121.223 -0.043 0.000 1.997 153 L HA -0.308 4.032 4.340 0.000 0.000 0.216 153 L C 2.591 179.444 176.870 -0.029 0.000 1.074 153 L CA 2.140 56.953 54.840 -0.045 0.000 0.763 153 L CB -0.721 41.310 42.059 -0.046 0.000 0.890 153 L HN 0.465 nan 8.230 nan 0.000 0.434 154 E N -0.227 119.961 120.200 -0.020 0.000 2.049 154 E HA -0.290 4.060 4.350 0.000 0.000 0.198 154 E C 2.230 178.823 176.600 -0.013 0.000 1.007 154 E CA 1.435 57.827 56.400 -0.013 0.000 0.809 154 E CB -0.273 29.422 29.700 -0.008 0.000 0.749 154 E HN 0.565 nan 8.360 nan 0.000 0.450 155 A N 0.949 123.761 122.820 -0.015 0.000 2.014 155 A HA 0.045 4.365 4.320 0.000 0.000 0.218 155 A C 2.261 179.835 177.584 -0.016 0.000 1.163 155 A CA 1.301 53.330 52.037 -0.013 0.000 0.652 155 A CB -0.294 18.699 19.000 -0.012 0.000 0.808 155 A HN 0.283 nan 8.150 nan 0.000 0.449 156 A N -0.722 122.084 122.820 -0.024 0.000 1.897 156 A HA -0.140 4.180 4.320 0.000 0.000 0.215 156 A C 2.119 179.690 177.584 -0.021 0.000 1.181 156 A CA 1.615 53.635 52.037 -0.029 0.000 0.620 156 A CB -0.523 18.448 19.000 -0.047 0.000 0.821 156 A HN 0.591 nan 8.150 nan 0.000 0.443 157 Q N -0.880 118.910 119.800 -0.018 0.000 2.014 157 Q HA -0.243 4.097 4.340 0.000 0.000 0.207 157 Q C 2.219 178.216 176.000 -0.005 0.000 0.993 157 Q CA 1.957 57.754 55.803 -0.009 0.000 0.850 157 Q CB -0.144 28.589 28.738 -0.007 0.000 0.916 157 Q HN 0.599 nan 8.270 nan 0.000 0.417 158 Q N -1.190 118.607 119.800 -0.005 0.000 2.291 158 Q HA -0.080 4.261 4.340 0.000 0.000 0.205 158 Q C 1.517 177.516 176.000 -0.001 0.000 0.970 158 Q CA 1.210 57.011 55.803 -0.002 0.000 0.876 158 Q CB 0.192 28.929 28.738 -0.002 0.000 0.935 158 Q HN 0.453 nan 8.270 nan 0.000 0.455 159 A N -0.072 122.746 122.820 -0.004 0.000 1.920 159 A HA 0.419 4.739 4.320 0.000 0.000 0.209 159 A C 1.010 178.594 177.584 0.001 0.000 1.229 159 A CA 0.808 52.844 52.037 -0.002 0.000 0.671 159 A CB 0.377 19.374 19.000 -0.005 0.000 0.886 159 A HN 0.152 nan 8.150 nan 0.000 0.461 160 A N -0.355 122.463 122.820 -0.003 0.000 3.127 160 A HA 0.616 4.936 4.320 0.000 0.000 0.319 160 A C -2.204 175.380 177.584 -0.001 0.000 1.104 160 A CA -0.959 51.078 52.037 0.001 0.000 0.802 160 A CB 0.471 19.471 19.000 -0.000 0.000 1.193 160 A HN 0.113 nan 8.150 nan 0.000 0.479 161 P HA -0.152 nan 4.420 nan 0.000 0.219 161 P C 1.373 178.680 177.300 0.011 0.000 1.150 161 P CA 1.314 64.417 63.100 0.005 0.000 0.814 161 P CB 0.296 32.001 31.700 0.008 0.000 0.787 162 E N -0.075 120.134 120.200 0.015 0.000 2.347 162 E HA -0.094 4.256 4.350 0.000 0.000 0.196 162 E C 0.328 176.942 176.600 0.024 0.000 1.008 162 E CA 0.546 56.959 56.400 0.022 0.000 0.852 162 E CB -0.926 28.788 29.700 0.024 0.000 0.783 162 E HN 0.162 nan 8.360 nan 0.000 0.505 163 L N 3.956 125.185 121.223 0.010 0.000 2.367 163 L HA 0.238 4.578 4.340 0.000 0.000 0.275 163 L C -1.886 174.985 176.870 0.002 0.000 1.129 163 L CA -1.901 52.937 54.840 -0.004 0.000 0.839 163 L CB 0.463 42.500 42.059 -0.037 0.000 1.133 163 L HN -0.018 nan 8.230 nan 0.000 0.453 164 P HA 0.241 nan 4.420 nan 0.000 0.275 164 P C -0.840 176.463 177.300 0.005 0.000 1.270 164 P CA -0.477 62.655 63.100 0.053 0.000 0.791 164 P CB 0.825 32.607 31.700 0.136 0.000 1.089 165 R N -1.504 119.014 120.500 0.028 0.000 2.707 165 R HA 0.713 5.053 4.340 0.000 0.000 0.272 165 R C -0.530 175.788 176.300 0.030 0.000 1.011 165 R CA -0.721 55.371 56.100 -0.012 0.000 0.893 165 R CB 2.404 32.694 30.300 -0.016 0.000 1.233 165 R HN 0.704 nan 8.270 nan 0.000 0.464 166 G N 0.895 109.678 108.800 -0.029 0.000 2.619 166 G HA2 0.562 4.522 3.960 0.000 0.000 0.296 166 G HA3 0.562 4.522 3.960 0.000 0.000 0.296 166 G C -1.981 172.882 174.900 -0.060 0.000 1.334 166 G CA -0.534 44.605 45.100 0.065 0.000 0.934 166 G HN 0.319 nan 8.290 nan 0.000 0.476 167 L N 2.019 123.266 121.223 0.040 0.000 2.337 167 L HA 0.466 4.806 4.340 0.000 0.000 0.269 167 L C -0.260 176.518 176.870 -0.153 0.000 1.018 167 L CA -0.847 53.940 54.840 -0.088 0.000 0.876 167 L CB 0.875 42.900 42.059 -0.057 0.000 1.236 167 L HN 0.318 nan 8.230 nan 0.000 0.436 168 L N 4.956 125.944 121.223 -0.391 0.000 2.485 168 L HA 0.255 4.595 4.340 0.000 0.000 0.275 168 L C -0.430 176.152 176.870 -0.480 0.000 1.207 168 L CA 0.499 54.931 54.840 -0.679 0.000 0.855 168 L CB 0.902 41.974 42.059 -1.645 0.000 1.114 168 L HN 0.614 nan 8.230 nan 0.000 0.485 169 L N 2.748 123.892 121.223 -0.131 0.000 2.676 169 L HA 0.165 4.505 4.340 0.000 0.000 0.262 169 L C 0.112 177.207 176.870 0.376 0.000 0.932 169 L CA -0.161 54.787 54.840 0.181 0.000 0.932 169 L CB 2.096 44.150 42.059 -0.007 0.000 1.355 169 L HN 0.497 nan 8.230 nan 0.000 0.421 170 D N 0.789 121.470 120.400 0.468 0.000 2.327 170 D HA 0.091 4.731 4.640 0.000 0.000 0.205 170 D C -0.179 176.212 176.300 0.151 0.000 0.989 170 D CA 0.775 54.956 54.000 0.301 0.000 0.873 170 D CB 0.756 41.684 40.800 0.213 0.000 0.955 170 D HN 0.354 nan 8.370 nan 0.000 0.515 171 E N -0.197 120.093 120.200 0.151 0.000 2.293 171 E HA 0.105 4.455 4.350 0.000 0.000 0.270 171 E C -1.089 175.619 176.600 0.179 0.000 0.879 171 E CA -0.777 55.710 56.400 0.144 0.000 0.756 171 E CB 1.044 30.817 29.700 0.121 0.000 1.208 171 E HN 0.143 nan 8.360 nan 0.000 0.428 172 W N 3.641 124.965 121.300 0.041 0.000 2.287 172 W HA 0.238 4.899 4.660 0.000 0.000 0.313 172 W C -0.588 175.991 176.519 0.100 0.000 1.267 172 W CA -0.100 57.278 57.345 0.055 0.000 1.201 172 W CB 0.574 30.051 29.460 0.029 0.000 1.196 172 W HN 0.470 nan 8.180 nan 0.000 0.536 173 R N 4.031 124.704 120.500 0.287 0.000 2.574 173 R HA 0.156 4.496 4.340 0.000 0.000 0.288 173 R C 0.010 176.562 176.300 0.420 0.000 1.004 173 R CA -0.744 55.570 56.100 0.355 0.000 0.895 173 R CB 1.583 31.988 30.300 0.176 0.000 1.191 173 R HN 0.218 nan 8.270 nan 0.000 0.444 174 D N 0.795 121.470 120.400 0.460 0.000 2.363 174 D HA -0.125 4.515 4.640 0.000 0.000 0.220 174 D C 0.930 177.196 176.300 -0.056 0.000 0.994 174 D CA 0.766 55.027 54.000 0.435 0.000 0.890 174 D CB 0.201 41.197 40.800 0.328 0.000 0.906 174 D HN 0.577 nan 8.370 nan 0.000 0.530 175 D N 0.576 120.965 120.400 -0.019 0.000 2.310 175 D HA -0.176 4.464 4.640 0.000 0.000 0.212 175 D C 1.885 178.070 176.300 -0.192 0.000 0.965 175 D CA 0.204 54.131 54.000 -0.120 0.000 0.879 175 D CB -0.791 39.992 40.800 -0.029 0.000 0.921 175 D HN 0.545 nan 8.370 nan 0.000 0.510 176 W N 2.366 123.624 121.300 -0.070 0.000 2.276 176 W HA -0.304 4.356 4.660 0.000 0.000 0.307 176 W C 1.979 178.446 176.519 -0.086 0.000 1.240 176 W CA 0.826 58.088 57.345 -0.138 0.000 1.249 176 W CB -1.230 28.042 29.460 -0.314 0.000 1.140 176 W HN 0.011 nan 8.180 nan 0.000 0.519 177 R N 2.263 122.242 120.500 -0.868 0.000 2.097 177 R HA -0.279 4.061 4.340 0.000 0.000 0.236 177 R C 2.473 178.641 176.300 -0.220 0.000 1.135 177 R CA 3.183 58.836 56.100 -0.746 0.000 0.934 177 R CB -0.535 29.183 30.300 -0.971 0.000 0.846 177 R HN 0.399 nan 8.270 nan 0.000 0.431 178 E N 0.090 120.165 120.200 -0.207 0.000 2.216 178 E HA -0.162 4.188 4.350 0.000 0.000 0.192 178 E C 1.907 178.482 176.600 -0.042 0.000 0.988 178 E CA 0.814 57.154 56.400 -0.100 0.000 0.834 178 E CB -0.482 29.159 29.700 -0.098 0.000 0.772 178 E HN 0.302 nan 8.360 nan 0.000 0.479 179 L N 1.916 123.124 121.223 -0.026 0.000 1.976 179 L HA -0.158 4.183 4.340 0.000 0.000 0.209 179 L C 2.422 179.310 176.870 0.030 0.000 1.071 179 L CA 2.905 57.752 54.840 0.011 0.000 0.746 179 L CB -1.371 40.708 42.059 0.034 0.000 0.890 179 L HN 0.472 nan 8.230 nan 0.000 0.432 180 T N -2.557 112.041 114.554 0.073 0.000 2.746 180 T HA -0.152 4.198 4.350 0.000 0.000 0.267 180 T C 1.900 176.631 174.700 0.051 0.000 1.039 180 T CA 1.282 63.429 62.100 0.077 0.000 1.142 180 T CB -1.045 67.913 68.868 0.151 0.000 0.866 180 T HN 0.391 nan 8.240 nan 0.000 0.444 181 A N 1.914 124.758 122.820 0.040 0.000 1.902 181 A HA -0.010 4.310 4.320 0.000 0.000 0.217 181 A C 2.518 180.107 177.584 0.008 0.000 1.181 181 A CA 1.710 53.758 52.037 0.018 0.000 0.623 181 A CB -0.780 18.218 19.000 -0.004 0.000 0.818 181 A HN 0.551 nan 8.150 nan 0.000 0.443 182 R N -1.002 119.499 120.500 0.001 0.000 2.092 182 R HA -0.033 4.307 4.340 0.000 0.000 0.231 182 R C 0.344 176.645 176.300 0.002 0.000 1.119 182 R CA 0.961 57.060 56.100 -0.002 0.000 0.970 182 R CB -0.192 30.104 30.300 -0.006 0.000 0.864 182 R HN 0.338 nan 8.270 nan 0.000 0.440 183 L N 1.584 122.810 121.223 0.006 0.000 2.779 183 L HA 0.247 4.588 4.340 0.000 0.000 0.239 183 L C 0.604 177.479 176.870 0.008 0.000 1.245 183 L CA 0.637 55.479 54.840 0.003 0.000 1.064 183 L CB -0.351 41.707 42.059 -0.001 0.000 1.350 183 L HN 0.401 nan 8.230 nan 0.000 0.455 184 G N -0.227 108.580 108.800 0.012 0.000 2.451 184 G HA2 -0.341 3.619 3.960 0.000 0.000 0.296 184 G HA3 -0.341 3.619 3.960 0.000 0.000 0.296 184 G C 0.843 175.758 174.900 0.025 0.000 0.922 184 G CA 0.405 45.515 45.100 0.017 0.000 1.074 184 G HN 0.465 nan 8.290 nan 0.000 0.509 185 C N -1.482 117.835 119.300 0.030 0.000 2.758 185 C HA 0.351 4.812 4.460 0.000 0.000 0.371 185 C C 2.201 177.223 174.990 0.053 0.000 1.342 185 C CA 0.434 59.475 59.018 0.039 0.000 2.257 185 C CB 1.114 28.876 27.740 0.036 0.000 2.621 185 C HN 1.131 nan 8.230 nan 0.000 0.730 186 V N -0.423 119.538 119.914 0.078 0.000 3.502 186 V HA 0.391 4.511 4.120 0.000 0.000 0.288 186 V C 0.177 176.295 176.094 0.040 0.000 1.461 186 V CA 0.672 63.028 62.300 0.094 0.000 1.029 186 V CB -0.620 31.326 31.823 0.205 0.000 0.843 186 V HN 0.977 nan 8.190 nan 0.000 0.438 187 S N -0.310 115.414 115.700 0.040 0.000 2.578 187 S HA 0.689 5.159 4.470 0.000 0.000 0.272 187 S C -1.430 173.163 174.600 -0.011 0.000 1.145 187 S CA -0.547 57.628 58.200 -0.041 0.000 0.835 187 S CB 2.232 65.441 63.200 0.015 0.000 1.104 187 S HN 0.497 nan 8.310 nan 0.000 0.458 188 I N 1.597 122.087 120.570 -0.133 0.000 2.569 188 I HA 0.541 4.711 4.170 0.000 0.000 0.296 188 I C -1.248 174.755 176.117 -0.189 0.000 1.028 188 I CA -0.679 60.560 61.300 -0.101 0.000 1.082 188 I CB 1.591 39.456 38.000 -0.225 0.000 1.264 188 I HN 0.855 nan 8.210 nan 0.000 0.429 189 H N 7.496 126.498 119.070 -0.114 0.000 2.547 189 H HA 0.542 5.098 4.556 0.000 0.000 0.342 189 H C -1.369 173.956 175.328 -0.005 0.000 1.048 189 H CA -0.719 55.307 56.048 -0.037 0.000 1.204 189 H CB 2.041 31.773 29.762 -0.051 0.000 1.493 189 H HN 0.305 nan 8.280 nan 0.000 0.511 190 L N 1.947 123.223 121.223 0.088 0.000 2.434 190 L HA 0.200 4.540 4.340 0.000 0.000 0.260 190 L C 0.348 176.953 176.870 -0.443 0.000 0.983 190 L CA -0.758 54.036 54.840 -0.076 0.000 0.820 190 L CB 1.383 43.375 42.059 -0.111 0.000 1.361 190 L HN 0.577 nan 8.230 nan 0.000 0.410 191 N N 0.492 118.879 118.700 -0.521 0.000 2.441 191 N HA -0.073 4.667 4.740 0.000 0.000 0.251 191 N C 0.889 176.176 175.510 -0.370 0.000 1.242 191 N CA 0.426 53.038 53.050 -0.729 0.000 0.898 191 N CB 0.832 39.130 38.487 -0.313 0.000 1.100 191 N HN 0.930 nan 8.380 nan 0.000 0.443 192 H N 1.984 120.849 119.070 -0.341 0.000 2.436 192 H HA 0.148 4.704 4.556 0.000 0.000 0.294 192 H C 1.285 176.582 175.328 -0.051 0.000 1.048 192 H CA 0.990 56.948 56.048 -0.149 0.000 1.353 192 H CB 0.211 29.899 29.762 -0.123 0.000 1.414 192 H HN 0.357 nan 8.280 nan 0.000 0.536 193 K N 0.839 120.772 120.400 -0.778 0.000 2.360 193 K HA -0.019 4.302 4.320 0.000 0.000 0.201 193 K C 0.414 176.922 176.600 -0.153 0.000 1.046 193 K CA 0.680 56.677 56.287 -0.483 0.000 0.940 193 K CB 0.013 32.266 32.500 -0.412 0.000 0.748 193 K HN 0.505 nan 8.250 nan 0.000 0.465 194 L N 1.344 122.511 121.223 -0.093 0.000 3.100 194 L HA 0.295 4.635 4.340 0.000 0.000 0.259 194 L C -0.693 176.213 176.870 0.060 0.000 1.316 194 L CA -0.446 54.395 54.840 0.002 0.000 0.992 194 L CB 0.197 42.283 42.059 0.046 0.000 1.390 194 L HN -0.144 nan 8.230 nan 0.000 0.550 195 L N 0.825 122.095 121.223 0.079 0.000 2.434 195 L HA 0.637 4.978 4.340 0.000 0.000 0.260 195 L C -1.021 175.964 176.870 0.192 0.000 0.983 195 L CA -0.160 54.764 54.840 0.140 0.000 0.820 195 L CB 2.479 44.646 42.059 0.181 0.000 1.361 195 L HN 0.205 nan 8.230 nan 0.000 0.410 196 D N -0.354 120.122 120.400 0.127 0.000 2.759 196 D HA 0.280 4.920 4.640 0.000 0.000 0.321 196 D C 0.111 176.279 176.300 -0.219 0.000 1.267 196 D CA -0.662 53.312 54.000 -0.043 0.000 0.933 196 D CB 0.849 41.568 40.800 -0.135 0.000 1.431 196 D HN 0.134 nan 8.370 nan 0.000 0.504 197 K N 0.038 120.061 120.400 -0.628 0.000 2.211 197 K HA 0.179 4.499 4.320 0.000 0.000 0.203 197 K C 1.719 178.171 176.600 -0.246 0.000 1.050 197 K CA 1.683 57.666 56.287 -0.507 0.000 0.945 197 K CB -0.826 31.232 32.500 -0.736 0.000 0.732 197 K HN 0.465 nan 8.250 nan 0.000 0.451 198 A N 0.479 123.164 122.820 -0.224 0.000 2.019 198 A HA -0.101 4.220 4.320 0.000 0.000 0.219 198 A C 2.002 179.514 177.584 -0.120 0.000 1.164 198 A CA 1.419 53.363 52.037 -0.155 0.000 0.644 198 A CB -0.299 18.605 19.000 -0.159 0.000 0.805 198 A HN 0.328 nan 8.150 nan 0.000 0.449 199 R N -1.150 119.283 120.500 -0.112 0.000 2.206 199 R HA 0.184 4.524 4.340 0.000 0.000 0.198 199 R C 0.483 176.817 176.300 0.056 0.000 0.986 199 R CA 0.115 56.182 56.100 -0.055 0.000 1.029 199 R CB -0.021 30.215 30.300 -0.107 0.000 0.966 199 R HN 0.355 nan 8.270 nan 0.000 0.487 203 L N 1.341 122.578 121.223 0.024 0.000 2.095 203 L HA 0.078 4.419 4.340 0.000 0.000 0.204 203 L C 2.316 179.164 176.870 -0.037 0.000 1.080 203 L CA 1.085 55.883 54.840 -0.071 0.000 0.759 203 L CB -0.213 41.717 42.059 -0.214 0.000 0.914 203 L HN 0.064 nan 8.230 nan 0.000 0.439 204 K N 0.080 120.458 120.400 -0.037 0.000 2.103 204 K HA -0.216 4.104 4.320 0.000 0.000 0.207 204 K C 1.664 178.258 176.600 -0.010 0.000 1.048 204 K CA 1.603 57.866 56.287 -0.041 0.000 0.930 204 K CB -0.361 32.121 32.500 -0.030 0.000 0.716 204 K HN 0.273 nan 8.250 nan 0.000 0.444 205 D N 0.321 120.735 120.400 0.023 0.000 2.097 205 D HA -0.117 4.523 4.640 0.000 0.000 0.195 205 D C 1.590 177.926 176.300 0.059 0.000 0.989 205 D CA 1.548 55.574 54.000 0.043 0.000 0.827 205 D CB -0.075 40.765 40.800 0.066 0.000 0.966 205 D HN 0.215 nan 8.370 nan 0.000 0.456 206 A N -0.476 122.406 122.820 0.103 0.000 2.178 206 A HA 0.242 4.562 4.320 0.000 0.000 0.218 206 A C 1.678 179.301 177.584 0.066 0.000 1.157 206 A CA 1.419 53.534 52.037 0.130 0.000 0.689 206 A CB -0.606 18.562 19.000 0.280 0.000 0.787 206 A HN 0.382 nan 8.150 nan 0.000 0.465 207 G N -1.742 107.071 108.800 0.021 0.000 2.203 207 G HA2 -0.157 3.804 3.960 0.000 0.000 0.231 207 G HA3 -0.157 3.804 3.960 0.000 0.000 0.231 207 G C -0.233 174.640 174.900 -0.045 0.000 1.058 207 G CA 0.256 45.348 45.100 -0.013 0.000 0.781 207 G HN 0.485 nan 8.290 nan 0.000 0.496 208 L N -0.359 120.818 121.223 -0.076 0.000 2.354 208 L HA 0.732 5.072 4.340 0.000 0.000 0.269 208 L C 0.363 177.088 176.870 -0.242 0.000 1.005 208 L CA -1.397 53.364 54.840 -0.131 0.000 0.819 208 L CB 1.574 43.575 42.059 -0.095 0.000 1.311 208 L HN 0.033 nan 8.230 nan 0.000 0.423 209 R N 1.966 122.244 120.500 -0.370 0.000 2.536 209 R HA 0.633 4.973 4.340 0.000 0.000 0.279 209 R C -0.994 175.071 176.300 -0.392 0.000 1.001 209 R CA -0.811 54.955 56.100 -0.557 0.000 1.027 209 R CB 1.373 30.919 30.300 -1.257 0.000 1.096 209 R HN 0.321 nan 8.270 nan 0.000 0.502 210 I N 1.573 121.956 120.570 -0.311 0.000 2.474 210 I HA 0.439 4.609 4.170 0.000 0.000 0.294 210 I C -0.263 175.763 176.117 -0.152 0.000 1.005 210 I CA -0.488 60.684 61.300 -0.213 0.000 1.113 210 I CB 1.766 39.689 38.000 -0.128 0.000 1.289 210 I HN 0.325 nan 8.210 nan 0.000 0.436 211 L N 6.331 127.443 121.223 -0.184 0.000 2.341 211 L HA 0.882 5.222 4.340 0.000 0.000 0.267 211 L C -1.245 175.631 176.870 0.010 0.000 1.009 211 L CA -0.596 54.205 54.840 -0.065 0.000 0.819 211 L CB 1.930 43.923 42.059 -0.111 0.000 1.323 211 L HN 0.400 nan 8.230 nan 0.000 0.425 212 V N 2.040 121.990 119.914 0.059 0.000 3.126 212 V HA 0.699 4.819 4.120 0.000 0.000 0.314 212 V C -1.354 174.811 176.094 0.118 0.000 1.138 212 V CA -0.669 61.640 62.300 0.014 0.000 1.034 212 V CB 1.855 33.679 31.823 0.002 0.000 1.075 212 V HN 0.856 nan 8.190 nan 0.000 0.442 213 Y N -2.018 118.305 120.300 0.038 0.000 2.687 213 Y HA 0.618 5.168 4.550 0.000 0.000 0.338 213 Y C -0.856 175.094 175.900 0.084 0.000 1.189 213 Y CA -0.969 57.112 58.100 -0.031 0.000 1.097 213 Y CB 1.208 39.610 38.460 -0.098 0.000 1.342 213 Y HN 0.370 nan 8.280 nan 0.000 0.461 214 T N 2.824 117.505 114.554 0.211 0.000 2.781 214 T HA 0.466 4.816 4.350 0.000 0.000 0.305 214 T C -0.731 173.871 174.700 -0.164 0.000 1.001 214 T CA -0.551 61.545 62.100 -0.006 0.000 0.950 214 T CB 0.505 69.316 68.868 -0.095 0.000 0.955 214 T HN 0.550 nan 8.240 nan 0.000 0.471 215 V N 5.588 125.393 119.914 -0.182 0.000 2.372 215 V HA 0.240 4.361 4.120 0.000 0.000 0.261 215 V C 0.624 176.575 176.094 -0.238 0.000 1.055 215 V CA -0.418 61.719 62.300 -0.272 0.000 0.930 215 V CB 0.640 32.352 31.823 -0.184 0.000 1.031 215 V HN 0.760 nan 8.190 nan 0.000 0.479 216 N N 2.709 121.248 118.700 -0.269 0.000 2.382 216 N HA 0.129 4.869 4.740 0.000 0.000 0.200 216 N C 0.454 175.844 175.510 -0.199 0.000 1.122 216 N CA 0.223 53.149 53.050 -0.207 0.000 0.870 216 N CB 0.518 38.910 38.487 -0.159 0.000 1.176 216 N HN 0.521 nan 8.380 nan 0.000 0.474 217 K N 1.203 121.479 120.400 -0.206 0.000 2.144 217 K HA 0.255 4.575 4.320 0.000 0.000 0.270 217 K C -1.678 174.879 176.600 -0.072 0.000 1.005 217 K CA -1.578 54.647 56.287 -0.105 0.000 0.932 217 K CB 1.335 33.815 32.500 -0.033 0.000 1.021 217 K HN -0.125 nan 8.250 nan 0.000 0.462 218 P HA -0.180 nan 4.420 nan 0.000 0.212 218 P C 0.923 178.363 177.300 0.233 0.000 1.180 218 P CA 1.266 64.369 63.100 0.005 0.000 0.902 218 P CB 0.174 31.964 31.700 0.151 0.000 0.778 219 Q N -1.084 118.824 119.800 0.179 0.000 2.226 219 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 219 Q C 2.070 178.076 176.000 0.010 0.000 0.975 219 Q CA 1.594 57.456 55.803 0.097 0.000 0.866 219 Q CB -1.872 26.879 28.738 0.023 0.000 0.915 219 Q HN 0.408 nan 8.270 nan 0.000 0.440 220 H N 0.260 119.310 119.070 -0.034 0.000 2.353 220 H HA -0.082 4.474 4.556 0.000 0.000 0.298 220 H C 1.870 177.120 175.328 -0.131 0.000 1.103 220 H CA 1.800 57.790 56.048 -0.096 0.000 1.293 220 H CB 0.009 29.701 29.762 -0.118 0.000 1.372 220 H HN 0.510 nan 8.280 nan 0.000 0.501 221 A N 0.814 123.676 122.820 0.071 0.000 1.855 221 A HA 0.068 4.388 4.320 0.000 0.000 0.213 221 A C 2.704 180.345 177.584 0.094 0.000 1.195 221 A CA 1.240 53.313 52.037 0.060 0.000 0.610 221 A CB -0.843 18.181 19.000 0.041 0.000 0.837 221 A HN 0.405 nan 8.150 nan 0.000 0.444 222 A N 0.141 123.105 122.820 0.240 0.000 1.884 222 A HA -0.300 4.020 4.320 0.000 0.000 0.219 222 A C 2.014 179.508 177.584 -0.151 0.000 1.197 222 A CA 2.259 54.315 52.037 0.032 0.000 0.637 222 A CB -0.889 18.083 19.000 -0.045 0.000 0.827 222 A HN 0.700 nan 8.150 nan 0.000 0.450 223 E N -0.797 119.259 120.200 -0.241 0.000 2.086 223 E HA -0.264 4.086 4.350 0.000 0.000 0.205 223 E C 1.742 177.713 176.600 -1.049 0.000 1.027 223 E CA 1.836 57.907 56.400 -0.550 0.000 0.830 223 E CB -0.234 29.147 29.700 -0.532 0.000 0.751 223 E HN 0.411 nan 8.360 nan 0.000 0.456 224 L N 0.461 121.239 121.223 -0.742 0.000 2.217 224 L HA -0.081 4.259 4.340 0.000 0.000 0.211 224 L C 2.268 178.986 176.870 -0.253 0.000 1.107 224 L CA 1.068 55.556 54.840 -0.588 0.000 0.783 224 L CB -0.425 41.471 42.059 -0.271 0.000 0.919 224 L HN 0.250 nan 8.230 nan 0.000 0.442 225 L N -1.293 119.833 121.223 -0.161 0.000 2.056 225 L HA -0.163 4.177 4.340 0.000 0.000 0.207 225 L C 2.662 179.519 176.870 -0.022 0.000 1.078 225 L CA 1.018 55.834 54.840 -0.039 0.000 0.749 225 L CB -0.412 41.651 42.059 0.007 0.000 0.901 225 L HN 0.158 nan 8.230 nan 0.000 0.433 226 R N -0.684 119.770 120.500 -0.075 0.000 2.152 226 R HA -0.166 4.174 4.340 0.000 0.000 0.232 226 R C 1.624 178.055 176.300 0.218 0.000 1.117 226 R CA 1.023 57.143 56.100 0.033 0.000 0.981 226 R CB -0.109 30.204 30.300 0.023 0.000 0.870 226 R HN 0.394 nan 8.270 nan 0.000 0.451 227 W N -0.155 121.150 121.300 0.008 0.000 3.180 227 W HA 0.254 4.914 4.660 0.000 0.000 0.254 227 W C 0.998 177.513 176.519 -0.007 0.000 1.318 227 W CA 0.615 57.960 57.345 -0.000 0.000 1.608 227 W CB -0.554 28.907 29.460 0.001 0.000 1.124 227 W HN 0.264 nan 8.180 nan 0.000 0.694 228 G N 0.105 109.010 108.800 0.176 0.000 2.142 228 G HA2 -0.233 3.727 3.960 0.000 0.000 0.225 228 G HA3 -0.233 3.727 3.960 0.000 0.000 0.225 228 G C -0.200 174.733 174.900 0.055 0.000 1.015 228 G CA -0.172 44.981 45.100 0.088 0.000 0.716 228 G HN -0.002 nan 8.290 nan 0.000 0.508 229 V N 0.829 120.783 119.914 0.067 0.000 2.439 229 V HA 0.229 4.349 4.120 0.000 0.000 0.271 229 V C 1.231 177.352 176.094 0.046 0.000 1.040 229 V CA 0.727 63.049 62.300 0.037 0.000 1.002 229 V CB 0.975 32.818 31.823 0.033 0.000 1.000 229 V HN 0.390 nan 8.190 nan 0.000 0.477 230 D N 2.328 122.744 120.400 0.028 0.000 2.378 230 D HA 0.109 4.750 4.640 0.000 0.000 0.227 230 D C 0.242 176.704 176.300 0.270 0.000 1.012 230 D CA 0.552 54.628 54.000 0.126 0.000 0.905 230 D CB 0.105 40.889 40.800 -0.026 0.000 0.895 230 D HN 0.501 nan 8.370 nan 0.000 0.532 231 C N 0.380 119.784 119.300 0.174 0.000 3.199 231 C HA 0.398 4.858 4.460 0.000 0.000 0.392 231 C C -1.780 173.273 174.990 0.106 0.000 1.050 231 C CA -0.916 58.208 59.018 0.176 0.000 1.222 231 C CB 0.415 28.295 27.740 0.232 0.000 1.595 231 C HN 0.132 nan 8.230 nan 0.000 0.560 232 I N 4.417 125.045 120.570 0.096 0.000 2.439 232 I HA 0.349 4.519 4.170 0.000 0.000 0.285 232 I C 0.076 176.219 176.117 0.043 0.000 1.021 232 I CA -0.252 61.082 61.300 0.056 0.000 1.091 232 I CB 1.406 39.427 38.000 0.035 0.000 1.242 232 I HN 0.728 nan 8.210 nan 0.000 0.439 233 C N 5.620 124.945 119.300 0.041 0.000 2.347 233 C HA 0.738 5.198 4.460 0.000 0.000 0.353 233 C C 0.406 175.365 174.990 -0.052 0.000 1.273 233 C CA 0.213 59.240 59.018 0.014 0.000 1.861 233 C CB 0.538 28.301 27.740 0.038 0.000 2.420 233 C HN 0.895 nan 8.230 nan 0.000 0.542 234 T N 3.135 117.651 114.554 -0.064 0.000 2.906 234 T HA 0.409 4.759 4.350 0.000 0.000 0.295 234 T C 0.226 174.893 174.700 -0.055 0.000 1.075 234 T CA -0.285 61.755 62.100 -0.098 0.000 1.005 234 T CB 1.680 70.472 68.868 -0.127 0.000 1.136 234 T HN 0.741 nan 8.240 nan 0.000 0.498 235 D N 1.603 121.972 120.400 -0.052 0.000 2.380 235 D HA 0.300 4.940 4.640 0.000 0.000 0.212 235 D C 1.010 177.269 176.300 -0.069 0.000 1.021 235 D CA 0.335 54.333 54.000 -0.002 0.000 0.884 235 D CB 0.331 41.161 40.800 0.049 0.000 1.001 235 D HN 0.587 nan 8.370 nan 0.000 0.506 236 A N 1.325 124.081 122.820 -0.106 0.000 3.202 236 A HA 0.245 4.565 4.320 0.000 0.000 0.258 236 A C 1.521 178.999 177.584 -0.177 0.000 1.572 236 A CA -0.302 51.656 52.037 -0.132 0.000 1.241 236 A CB -1.404 17.525 19.000 -0.118 0.000 1.127 236 A HN 0.300 nan 8.150 nan 0.000 0.648 237 I N -1.859 118.580 120.570 -0.218 0.000 2.623 237 I HA -0.265 3.905 4.170 0.000 0.000 0.261 237 I C 1.623 177.610 176.117 -0.216 0.000 1.204 237 I CA 1.796 62.955 61.300 -0.236 0.000 1.444 237 I CB -0.365 37.398 38.000 -0.396 0.000 1.094 237 I HN 0.460 nan 8.210 nan 0.000 0.451 238 D N 1.812 121.958 120.400 -0.424 0.000 2.137 238 D HA -0.107 4.533 4.640 0.000 0.000 0.202 238 D C 2.059 178.298 176.300 -0.103 0.000 0.970 238 D CA 1.157 54.915 54.000 -0.404 0.000 0.837 238 D CB -0.800 39.768 40.800 -0.388 0.000 0.981 238 D HN 0.393 nan 8.370 nan 0.000 0.475 239 V N 0.369 120.218 119.914 -0.108 0.000 2.951 239 V HA -0.059 4.061 4.120 0.000 0.000 0.255 239 V C 2.161 178.183 176.094 -0.119 0.000 1.088 239 V CA 0.643 62.897 62.300 -0.076 0.000 1.109 239 V CB 0.039 31.807 31.823 -0.092 0.000 0.724 239 V HN 0.158 nan 8.190 nan 0.000 0.471 240 I N -0.572 119.906 120.570 -0.153 0.000 3.098 240 I HA 0.464 4.635 4.170 0.000 0.000 0.241 240 I C 1.246 177.322 176.117 -0.068 0.000 1.081 240 I CA 1.675 62.790 61.300 -0.308 0.000 1.487 240 I CB -1.013 36.817 38.000 -0.284 0.000 1.366 240 I HN 0.405 nan 8.210 nan 0.000 0.463 241 G N 2.339 111.226 108.800 0.144 0.000 2.730 241 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 241 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 241 G C -2.142 172.760 174.900 0.002 0.000 1.343 241 G CA -0.143 45.002 45.100 0.077 0.000 0.826 241 G HN 0.153 nan 8.290 nan 0.000 0.582 242 P HA -0.020 nan 4.420 nan 0.000 0.223 242 P C 0.753 178.063 177.300 0.017 0.000 1.151 242 P CA 1.252 64.245 63.100 -0.178 0.000 0.787 242 P CB 0.054 31.583 31.700 -0.285 0.000 0.788 243 N N -1.431 117.298 118.700 0.048 0.000 2.416 243 N HA 0.165 4.905 4.740 0.000 0.000 0.267 243 N C -0.657 174.919 175.510 0.110 0.000 1.294 243 N CA -0.521 52.569 53.050 0.067 0.000 0.891 243 N CB -0.135 38.369 38.487 0.027 0.000 1.238 243 N HN -0.032 nan 8.380 nan 0.000 0.508 244 F N 2.372 122.328 119.950 0.009 0.000 2.495 244 F HA 0.255 4.782 4.527 0.000 0.000 0.365 244 F C 0.559 176.365 175.800 0.010 0.000 1.090 244 F CA 0.317 58.324 58.000 0.012 0.000 1.235 244 F CB 0.417 39.429 39.000 0.021 0.000 1.119 244 F HN -0.025 nan 8.300 nan 0.000 0.562 245 T N 2.790 117.055 114.554 -0.482 0.000 2.762 245 T HA 0.811 5.161 4.350 0.000 0.000 0.301 245 T C -0.727 173.683 174.700 -0.483 0.000 1.299 245 T CA -0.768 61.129 62.100 -0.338 0.000 1.005 245 T CB 1.080 69.864 68.868 -0.139 0.000 1.377 245 T HN 0.753 nan 8.240 nan 0.000 0.504 246 A N 0.000 122.663 122.820 -0.262 0.000 2.254 246 A HA 0.000 4.320 4.320 0.000 0.000 0.244 246 A CA 0.000 51.914 52.037 -0.204 0.000 0.836 246 A CB 0.000 18.917 19.000 -0.138 0.000 0.831 246 A HN 0.000 nan 8.150 nan 0.000 0.486