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 1l3c_1_D DATA FIRST_RESID 2 DATA SEQUENCE IPDDEFIKNP SVPGPTAXEV RCLIXCLAEP GKNDVAVDVG CGTGGVTLEL DATA SEQUENCE AGRVRRVYAI DRNPEAISTT EXNLQRHGLG DNVTLXEGDA PEALCKIPDI DATA SEQUENCE DIAVVGGSGG ELQEILRIIK DKLKPGGRII VTAILLETKF EAXECLRDLG DATA SEQUENCE FDVNITELNI ARGRALDRGT XXVSRNPVAL IYTGV 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.170 176.117 0.089 0.000 1.063 2 I CA 0.000 61.258 61.300 -0.071 0.000 1.566 2 I CB 0.000 37.809 38.000 -0.318 0.000 1.214 3 P HA 0.246 nan 4.420 nan 0.000 0.277 3 P C -0.208 177.238 177.300 0.244 0.000 1.240 3 P CA -0.145 63.030 63.100 0.124 0.000 0.798 3 P CB 1.170 32.910 31.700 0.067 0.000 0.979 4 D N 1.034 121.560 120.400 0.210 0.000 2.172 4 D HA -0.223 4.420 4.640 0.005 0.000 0.196 4 D C 1.273 177.729 176.300 0.261 0.000 0.999 4 D CA 1.831 55.965 54.000 0.223 0.000 0.856 4 D CB -0.507 40.336 40.800 0.073 0.000 0.934 4 D HN 0.570 nan 8.370 nan 0.000 0.453 5 D N 0.506 121.004 120.400 0.163 0.000 2.312 5 D HA -0.140 4.503 4.640 0.005 0.000 0.211 5 D C 0.879 177.250 176.300 0.118 0.000 0.964 5 D CA 0.613 54.685 54.000 0.121 0.000 0.877 5 D CB -0.655 40.187 40.800 0.070 0.000 0.924 5 D HN 0.266 nan 8.370 nan 0.000 0.515 6 E N -1.048 119.220 120.200 0.113 0.000 2.394 6 E HA 0.166 4.519 4.350 0.005 0.000 0.191 6 E C -0.575 175.988 176.600 -0.062 0.000 1.044 6 E CA -0.356 56.056 56.400 0.020 0.000 0.939 6 E CB 0.027 29.721 29.700 -0.011 0.000 1.089 6 E HN 0.228 nan 8.360 nan 0.000 0.456 7 F N 0.383 120.381 119.950 0.080 0.000 2.458 7 F HA 0.397 4.925 4.527 0.003 0.000 0.330 7 F C 0.413 176.245 175.800 0.053 0.000 1.082 7 F CA -0.980 57.069 58.000 0.081 0.000 0.995 7 F CB 1.139 40.165 39.000 0.043 0.000 1.170 7 F HN -0.168 nan 8.300 nan 0.000 0.478 8 I N 3.192 123.906 120.570 0.241 0.000 2.352 8 I HA 0.190 4.363 4.170 0.005 0.000 0.290 8 I C -0.163 176.040 176.117 0.144 0.000 1.036 8 I CA -0.184 61.199 61.300 0.140 0.000 1.336 8 I CB 0.815 38.871 38.000 0.094 0.000 1.407 8 I HN 0.511 nan 8.210 nan 0.000 0.497 9 K N 4.877 125.336 120.400 0.098 0.000 2.168 9 K HA 0.448 4.771 4.320 0.005 0.000 0.239 9 K C -0.413 176.214 176.600 0.046 0.000 0.999 9 K CA -0.789 55.539 56.287 0.068 0.000 0.900 9 K CB 1.107 33.639 32.500 0.054 0.000 1.111 9 K HN 0.476 nan 8.250 nan 0.000 0.452 10 N N 0.756 119.475 118.700 0.031 0.000 2.308 10 N HA 0.236 4.979 4.740 0.005 0.000 0.283 10 N C -2.296 173.223 175.510 0.015 0.000 1.105 10 N CA -1.706 51.358 53.050 0.023 0.000 0.840 10 N CB 1.815 40.316 38.487 0.024 0.000 1.633 10 N HN 0.234 nan 8.380 nan 0.000 0.476 11 P HA -0.128 nan 4.420 nan 0.000 0.214 11 P C 0.977 178.281 177.300 0.007 0.000 1.163 11 P CA 1.569 64.675 63.100 0.009 0.000 0.883 11 P CB 0.034 31.739 31.700 0.009 0.000 0.788 12 S N -1.347 114.358 115.700 0.007 0.000 2.607 12 S HA 0.097 4.570 4.470 0.005 0.000 0.224 12 S C 0.823 175.425 174.600 0.004 0.000 0.969 12 S CA -0.209 57.994 58.200 0.005 0.000 0.927 12 S CB -0.772 62.431 63.200 0.006 0.000 0.772 12 S HN -0.066 nan 8.310 nan 0.000 0.533 13 V N 4.655 124.572 119.914 0.004 0.000 2.357 13 V HA 0.437 4.560 4.120 0.005 0.000 0.284 13 V C -2.091 173.998 176.094 -0.008 0.000 1.018 13 V CA -2.082 60.218 62.300 0.000 0.000 0.841 13 V CB 1.295 33.121 31.823 0.006 0.000 0.991 13 V HN 0.271 nan 8.190 nan 0.000 0.437 14 P HA 0.561 nan 4.420 nan 0.000 0.274 14 P C 0.206 177.479 177.300 -0.045 0.000 1.237 14 P CA 0.530 63.615 63.100 -0.025 0.000 0.793 14 P CB 1.476 33.163 31.700 -0.022 0.000 0.977 15 G N 1.016 109.780 108.800 -0.060 0.000 2.434 15 G HA2 0.001 3.964 3.960 0.005 0.000 0.671 15 G HA3 0.001 3.964 3.960 0.005 0.000 0.671 15 G C -3.212 171.614 174.900 -0.123 0.000 1.280 15 G CA -0.838 44.197 45.100 -0.108 0.000 0.975 15 G HN 0.549 nan 8.290 nan 0.000 0.510 16 P HA 0.444 nan 4.420 nan 0.000 0.274 16 P C 0.377 177.529 177.300 -0.248 0.000 1.237 16 P CA -0.097 62.776 63.100 -0.379 0.000 0.793 16 P CB 0.305 31.497 31.700 -0.846 0.000 0.977 17 T N 1.004 115.420 114.554 -0.229 0.000 2.934 17 T HA 0.301 4.654 4.350 0.005 0.000 0.306 17 T C 0.843 175.465 174.700 -0.131 0.000 1.042 17 T CA 0.013 62.029 62.100 -0.140 0.000 1.145 17 T CB 0.091 68.889 68.868 -0.116 0.000 0.982 17 T HN 0.562 nan 8.240 nan 0.000 0.544 21 V N 1.297 121.196 119.914 -0.025 0.000 2.346 21 V HA -0.099 4.024 4.120 0.005 0.000 0.244 21 V C 2.069 178.141 176.094 -0.036 0.000 1.037 21 V CA 1.902 64.184 62.300 -0.030 0.000 1.029 21 V CB -0.347 31.457 31.823 -0.031 0.000 0.663 21 V HN 0.154 nan 8.190 nan 0.000 0.454 22 R N -0.792 119.686 120.500 -0.037 0.000 2.105 22 R HA -0.225 4.118 4.340 0.005 0.000 0.239 22 R C 2.398 178.680 176.300 -0.030 0.000 1.135 22 R CA 1.766 57.845 56.100 -0.035 0.000 0.967 22 R CB -0.947 29.335 30.300 -0.030 0.000 0.861 22 R HN 0.537 nan 8.270 nan 0.000 0.442 23 C N 0.627 119.911 119.300 -0.026 0.000 2.432 23 C HA -0.081 4.382 4.460 0.005 0.000 0.277 23 C C 2.528 177.493 174.990 -0.041 0.000 1.249 23 C CA 0.587 59.589 59.018 -0.027 0.000 1.725 23 C CB -0.904 26.823 27.740 -0.020 0.000 2.028 23 C HN 0.442 nan 8.230 nan 0.000 0.477 24 L N 0.805 121.999 121.223 -0.049 0.000 2.109 24 L HA 0.221 4.564 4.340 0.005 0.000 0.207 24 L C 1.251 178.064 176.870 -0.095 0.000 1.086 24 L CA 1.379 56.175 54.840 -0.073 0.000 0.760 24 L CB -0.731 41.287 42.059 -0.069 0.000 0.910 24 L HN 0.297 nan 8.230 nan 0.000 0.437 28 L N 2.152 123.280 121.223 -0.157 0.000 2.109 28 L HA 0.161 4.504 4.340 0.005 0.000 0.207 28 L C 2.950 179.744 176.870 -0.127 0.000 1.086 28 L CA 1.772 56.481 54.840 -0.218 0.000 0.760 28 L CB -0.518 41.318 42.059 -0.372 0.000 0.910 28 L HN 0.554 nan 8.230 nan 0.000 0.437 29 A N -0.392 122.374 122.820 -0.090 0.000 1.930 29 A HA -0.171 4.152 4.320 0.005 0.000 0.217 29 A C 0.943 178.506 177.584 -0.036 0.000 1.175 29 A CA 0.717 52.723 52.037 -0.052 0.000 0.627 29 A CB -0.272 18.704 19.000 -0.040 0.000 0.815 29 A HN 0.536 nan 8.150 nan 0.000 0.443 30 E N -1.267 118.909 120.200 -0.039 0.000 2.230 30 E HA -0.141 4.212 4.350 0.005 0.000 0.206 30 E C -2.321 174.270 176.600 -0.015 0.000 1.309 30 E CA 0.218 56.602 56.400 -0.026 0.000 0.697 30 E CB -1.839 27.849 29.700 -0.021 0.000 1.146 30 E HN 0.483 nan 8.360 nan 0.000 0.363 31 P HA 0.092 nan 4.420 nan 0.000 0.262 31 P C 0.321 177.619 177.300 -0.004 0.000 1.199 31 P CA 0.364 63.459 63.100 -0.007 0.000 0.763 31 P CB 0.949 32.643 31.700 -0.009 0.000 0.790 32 G N 2.325 111.126 108.800 0.001 0.000 2.410 32 G HA2 0.187 4.151 3.960 0.005 0.000 0.330 32 G HA3 0.187 4.151 3.960 0.005 0.000 0.330 32 G C 0.502 175.404 174.900 0.004 0.000 1.142 32 G CA -0.702 44.399 45.100 0.002 0.000 0.902 32 G HN 0.298 nan 8.290 nan 0.000 0.491 33 K N 0.410 120.812 120.400 0.002 0.000 2.442 33 K HA -0.048 4.276 4.320 0.005 0.000 0.198 33 K C 0.801 177.404 176.600 0.005 0.000 1.044 33 K CA 0.652 56.940 56.287 0.002 0.000 0.948 33 K CB 0.194 32.695 32.500 0.001 0.000 0.762 33 K HN 0.356 nan 8.250 nan 0.000 0.472 34 N N 0.936 119.641 118.700 0.009 0.000 2.204 34 N HA 0.025 4.768 4.740 0.005 0.000 0.219 34 N C -0.688 174.834 175.510 0.021 0.000 1.151 34 N CA 0.156 53.214 53.050 0.014 0.000 0.867 34 N CB 0.633 39.128 38.487 0.013 0.000 1.043 34 N HN 0.075 nan 8.380 nan 0.000 0.516 35 D N 0.689 121.101 120.400 0.020 0.000 2.304 35 D HA 0.205 4.848 4.640 0.005 0.000 0.247 35 D C 0.129 176.454 176.300 0.042 0.000 1.089 35 D CA -0.066 53.951 54.000 0.028 0.000 0.910 35 D CB 2.309 43.122 40.800 0.022 0.000 1.199 35 D HN -0.242 nan 8.370 nan 0.000 0.426 36 V N 1.282 121.234 119.914 0.063 0.000 2.398 36 V HA 0.683 4.806 4.120 0.005 0.000 0.286 36 V C 0.184 176.343 176.094 0.108 0.000 1.026 36 V CA -0.670 61.696 62.300 0.110 0.000 0.868 36 V CB 1.216 33.127 31.823 0.147 0.000 0.982 36 V HN 0.676 nan 8.190 nan 0.000 0.443 37 A N 4.242 127.138 122.820 0.127 0.000 2.380 37 A HA 0.911 5.234 4.320 0.005 0.000 0.315 37 A C -1.046 176.634 177.584 0.160 0.000 1.101 37 A CA -0.708 51.391 52.037 0.103 0.000 0.771 37 A CB 2.161 21.193 19.000 0.054 0.000 1.287 37 A HN 0.866 nan 8.150 nan 0.000 0.436 38 V N 1.097 121.077 119.914 0.110 0.000 2.656 38 V HA 0.644 4.767 4.120 0.005 0.000 0.307 38 V C -1.659 174.474 176.094 0.065 0.000 1.051 38 V CA -0.479 61.892 62.300 0.118 0.000 0.893 38 V CB 1.932 33.799 31.823 0.073 0.000 0.999 38 V HN 0.950 nan 8.190 nan 0.000 0.426 39 D N 4.797 125.236 120.400 0.065 0.000 2.446 39 D HA 0.359 5.002 4.640 0.005 0.000 0.251 39 D C -0.682 175.637 176.300 0.032 0.000 1.137 39 D CA -0.130 53.892 54.000 0.036 0.000 0.890 39 D CB 1.526 42.343 40.800 0.029 0.000 1.071 39 D HN 0.342 nan 8.370 nan 0.000 0.528 40 V N 3.026 122.952 119.914 0.021 0.000 2.427 40 V HA 0.568 4.691 4.120 0.005 0.000 0.268 40 V C 1.319 177.418 176.094 0.009 0.000 1.046 40 V CA 0.096 62.406 62.300 0.017 0.000 0.970 40 V CB 0.741 32.569 31.823 0.010 0.000 1.001 40 V HN 0.848 nan 8.190 nan 0.000 0.476 41 G N 3.667 112.474 108.800 0.011 0.000 2.452 41 G HA2 -0.220 3.743 3.960 0.005 0.000 0.275 41 G HA3 -0.220 3.743 3.960 0.005 0.000 0.275 41 G C 0.636 175.536 174.900 0.000 0.000 1.131 41 G CA 0.033 45.136 45.100 0.005 0.000 1.031 41 G HN 1.403 nan 8.290 nan 0.000 0.511 42 C N -0.375 118.929 119.300 0.007 0.000 2.422 42 C HA 0.439 4.902 4.460 0.005 0.000 0.286 42 C C 2.804 177.788 174.990 -0.009 0.000 1.412 42 C CA 0.755 59.775 59.018 0.003 0.000 1.786 42 C CB -1.327 26.423 27.740 0.017 0.000 1.835 42 C HN 2.504 nan 8.230 nan 0.000 0.533 43 G N 1.366 110.161 108.800 -0.009 0.000 2.672 43 G HA2 -0.383 3.580 3.960 0.005 0.000 0.324 43 G HA3 -0.383 3.580 3.960 0.005 0.000 0.324 43 G C 0.881 175.774 174.900 -0.013 0.000 1.286 43 G CA 1.461 46.550 45.100 -0.018 0.000 1.004 43 G HN 0.561 nan 8.290 nan 0.000 0.548 44 T N 1.566 116.096 114.554 -0.041 0.000 3.072 44 T HA 0.342 4.695 4.350 0.005 0.000 0.266 44 T C 2.050 176.764 174.700 0.024 0.000 1.127 44 T CA 2.106 64.194 62.100 -0.020 0.000 1.107 44 T CB -0.369 68.444 68.868 -0.092 0.000 0.910 44 T HN 2.402 nan 8.240 nan 0.000 0.513 45 G N 0.287 109.082 108.800 -0.009 0.000 2.148 45 G HA2 -0.170 3.793 3.960 0.005 0.000 0.203 45 G HA3 -0.170 3.793 3.960 0.005 0.000 0.203 45 G C 1.014 175.949 174.900 0.060 0.000 0.993 45 G CA 0.170 45.304 45.100 0.057 0.000 0.661 45 G HN 0.599 nan 8.290 nan 0.000 0.518 46 G N 0.330 109.040 108.800 -0.150 0.000 2.514 46 G HA2 -0.079 3.884 3.960 0.005 0.000 0.217 46 G HA3 -0.079 3.884 3.960 0.005 0.000 0.217 46 G C 1.805 176.693 174.900 -0.020 0.000 1.198 46 G CA 2.347 47.318 45.100 -0.214 0.000 0.780 46 G HN 1.014 nan 8.290 nan 0.000 0.565 47 V N 0.823 120.714 119.914 -0.039 0.000 2.427 47 V HA -0.152 3.971 4.120 0.005 0.000 0.248 47 V C 3.147 179.248 176.094 0.011 0.000 1.051 47 V CA 2.255 64.547 62.300 -0.013 0.000 1.048 47 V CB -0.910 30.899 31.823 -0.022 0.000 0.666 47 V HN 0.397 nan 8.190 nan 0.000 0.456 48 T N 0.518 115.085 114.554 0.021 0.000 2.720 48 T HA -0.137 4.216 4.350 0.005 0.000 0.268 48 T C 1.943 176.665 174.700 0.036 0.000 1.037 48 T CA 1.244 63.361 62.100 0.029 0.000 1.144 48 T CB -0.239 68.649 68.868 0.035 0.000 0.864 48 T HN 0.140 nan 8.240 nan 0.000 0.444 49 L N 1.218 122.481 121.223 0.067 0.000 2.017 49 L HA -0.080 4.264 4.340 0.005 0.000 0.208 49 L C 2.693 179.575 176.870 0.020 0.000 1.073 49 L CA 1.818 56.690 54.840 0.054 0.000 0.745 49 L CB -1.020 41.095 42.059 0.093 0.000 0.894 49 L HN 0.299 nan 8.230 nan 0.000 0.432 50 E N -0.074 120.142 120.200 0.027 0.000 2.077 50 E HA -0.186 4.167 4.350 0.005 0.000 0.193 50 E C 2.379 178.979 176.600 -0.001 0.000 0.989 50 E CA 0.855 57.260 56.400 0.007 0.000 0.800 50 E CB -0.374 29.332 29.700 0.009 0.000 0.746 50 E HN 0.448 nan 8.360 nan 0.000 0.452 51 L N 0.679 121.903 121.223 0.002 0.000 2.017 51 L HA -0.150 4.193 4.340 0.005 0.000 0.208 51 L C 2.592 179.459 176.870 -0.005 0.000 1.073 51 L CA 1.063 55.902 54.840 -0.001 0.000 0.745 51 L CB -0.621 41.440 42.059 0.003 0.000 0.894 51 L HN 0.067 nan 8.230 nan 0.000 0.432 52 A N 0.468 123.285 122.820 -0.005 0.000 1.884 52 A HA -0.243 4.080 4.320 0.005 0.000 0.219 52 A C 2.157 179.734 177.584 -0.012 0.000 1.197 52 A CA 2.094 54.123 52.037 -0.012 0.000 0.637 52 A CB -1.440 17.556 19.000 -0.006 0.000 0.827 52 A HN 0.474 nan 8.150 nan 0.000 0.450 53 G N -2.025 106.769 108.800 -0.009 0.000 3.061 53 G HA2 0.189 4.152 3.960 0.005 0.000 0.208 53 G HA3 0.189 4.152 3.960 0.005 0.000 0.208 53 G C 1.229 176.123 174.900 -0.010 0.000 1.175 53 G CA 0.485 45.579 45.100 -0.010 0.000 0.812 53 G HN 0.584 nan 8.290 nan 0.000 0.523 54 R N -1.342 119.152 120.500 -0.009 0.000 2.612 54 R HA 0.204 4.547 4.340 0.005 0.000 0.260 54 R C 0.342 176.639 176.300 -0.005 0.000 0.943 54 R CA 0.186 56.281 56.100 -0.007 0.000 1.036 54 R CB 0.969 31.264 30.300 -0.008 0.000 1.520 54 R HN 0.299 nan 8.270 nan 0.000 0.563 55 V N -1.810 118.101 119.914 -0.005 0.000 3.204 55 V HA 0.439 4.562 4.120 0.005 0.000 0.316 55 V C 0.952 177.042 176.094 -0.006 0.000 1.160 55 V CA -0.927 61.373 62.300 -0.001 0.000 1.044 55 V CB 2.141 33.968 31.823 0.006 0.000 1.136 55 V HN -0.027 nan 8.190 nan 0.000 0.455 56 R N -0.041 120.459 120.500 0.001 0.000 2.057 56 R HA 0.190 4.533 4.340 0.005 0.000 0.229 56 R C 0.897 177.182 176.300 -0.024 0.000 1.136 56 R CA 0.987 57.084 56.100 -0.004 0.000 0.952 56 R CB 0.135 30.441 30.300 0.010 0.000 0.848 56 R HN 0.774 nan 8.270 nan 0.000 0.430 57 R N -0.544 119.942 120.500 -0.024 0.000 2.673 57 R HA 0.413 4.756 4.340 0.005 0.000 0.281 57 R C -1.953 174.285 176.300 -0.105 0.000 0.991 57 R CA -0.631 55.408 56.100 -0.101 0.000 0.896 57 R CB 2.396 32.632 30.300 -0.106 0.000 1.201 57 R HN -0.006 nan 8.270 nan 0.000 0.457 58 V N 4.629 124.415 119.914 -0.213 0.000 2.531 58 V HA 0.471 4.594 4.120 0.005 0.000 0.301 58 V C -1.240 174.697 176.094 -0.261 0.000 1.034 58 V CA -0.758 61.469 62.300 -0.123 0.000 0.865 58 V CB 1.667 33.454 31.823 -0.061 0.000 0.995 58 V HN 0.655 nan 8.190 nan 0.000 0.424 59 Y N 2.738 123.042 120.300 0.007 0.000 2.342 59 Y HA 0.711 5.264 4.550 0.005 0.000 0.338 59 Y C 0.494 176.398 175.900 0.007 0.000 0.965 59 Y CA -0.507 57.597 58.100 0.007 0.000 1.159 59 Y CB 1.809 40.273 38.460 0.007 0.000 1.157 59 Y HN 0.715 nan 8.280 nan 0.000 0.486 60 A N 5.732 128.614 122.820 0.102 0.000 2.271 60 A HA 0.788 5.111 4.320 0.005 0.000 0.317 60 A C -0.672 176.954 177.584 0.070 0.000 1.245 60 A CA -0.533 51.545 52.037 0.068 0.000 0.857 60 A CB 0.099 19.121 19.000 0.037 0.000 1.175 60 A HN 0.784 nan 8.150 nan 0.000 0.512 61 I N 1.840 122.445 120.570 0.060 0.000 2.530 61 I HA 0.535 4.708 4.170 0.005 0.000 0.297 61 I C -0.802 175.333 176.117 0.031 0.000 1.011 61 I CA -0.532 60.797 61.300 0.047 0.000 1.107 61 I CB 2.235 40.262 38.000 0.044 0.000 1.285 61 I HN 0.570 nan 8.210 nan 0.000 0.436 62 D N 3.170 123.585 120.400 0.026 0.000 2.787 62 D HA 0.235 4.878 4.640 0.005 0.000 0.215 62 D C 0.145 176.455 176.300 0.017 0.000 1.246 62 D CA -0.521 53.490 54.000 0.019 0.000 0.798 62 D CB 2.021 42.831 40.800 0.017 0.000 1.649 62 D HN 0.452 nan 8.370 nan 0.000 0.507 63 R N 0.899 121.407 120.500 0.013 0.000 2.073 63 R HA -0.020 4.323 4.340 0.005 0.000 0.229 63 R C 0.978 177.286 176.300 0.012 0.000 1.120 63 R CA 0.343 56.450 56.100 0.012 0.000 0.967 63 R CB -0.198 30.108 30.300 0.010 0.000 0.862 63 R HN 0.208 nan 8.270 nan 0.000 0.436 64 N N 1.909 120.616 118.700 0.011 0.000 2.438 64 N HA -0.004 4.739 4.740 0.005 0.000 0.267 64 N C -1.991 173.526 175.510 0.013 0.000 1.222 64 N CA -1.633 51.423 53.050 0.010 0.000 0.930 64 N CB 1.194 39.686 38.487 0.009 0.000 1.083 64 N HN -0.146 nan 8.380 nan 0.000 0.476 65 P HA -0.111 nan 4.420 nan 0.000 0.216 65 P C 0.764 178.073 177.300 0.015 0.000 1.150 65 P CA 1.098 64.207 63.100 0.014 0.000 0.837 65 P CB 0.338 32.046 31.700 0.012 0.000 0.786 66 E N -0.259 119.950 120.200 0.014 0.000 2.110 66 E HA -0.154 4.199 4.350 0.005 0.000 0.193 66 E C 2.028 178.639 176.600 0.019 0.000 0.988 66 E CA 1.455 57.864 56.400 0.016 0.000 0.804 66 E CB -0.748 28.960 29.700 0.013 0.000 0.745 66 E HN 0.216 nan 8.360 nan 0.000 0.458 67 A N 1.681 124.511 122.820 0.017 0.000 1.873 67 A HA -0.132 4.191 4.320 0.005 0.000 0.215 67 A C 2.218 179.817 177.584 0.024 0.000 1.186 67 A CA 0.852 52.900 52.037 0.018 0.000 0.616 67 A CB -0.367 18.640 19.000 0.012 0.000 0.823 67 A HN 0.089 nan 8.150 nan 0.000 0.442 68 I N -0.046 120.538 120.570 0.023 0.000 2.208 68 I HA -0.181 3.992 4.170 0.005 0.000 0.245 68 I C 2.745 178.878 176.117 0.028 0.000 1.097 68 I CA 1.891 63.206 61.300 0.025 0.000 1.363 68 I CB -1.319 36.695 38.000 0.023 0.000 1.051 68 I HN 0.391 nan 8.210 nan 0.000 0.413 69 S N 0.199 115.914 115.700 0.025 0.000 2.356 69 S HA -0.173 4.300 4.470 0.005 0.000 0.223 69 S C 2.074 176.694 174.600 0.034 0.000 1.032 69 S CA 2.289 60.504 58.200 0.025 0.000 1.005 69 S CB -0.197 63.015 63.200 0.021 0.000 0.867 69 S HN 0.499 nan 8.310 nan 0.000 0.449 70 T N 1.130 115.708 114.554 0.039 0.000 2.746 70 T HA -0.068 4.285 4.350 0.005 0.000 0.267 70 T C 1.933 176.680 174.700 0.078 0.000 1.039 70 T CA 1.806 63.940 62.100 0.057 0.000 1.142 70 T CB -0.897 68.005 68.868 0.056 0.000 0.866 70 T HN 0.468 nan 8.240 nan 0.000 0.444 71 T N 1.413 116.007 114.554 0.068 0.000 2.746 71 T HA -0.047 4.306 4.350 0.005 0.000 0.267 71 T C 1.115 175.858 174.700 0.072 0.000 1.039 71 T CA 0.985 63.133 62.100 0.081 0.000 1.142 71 T CB -0.223 68.679 68.868 0.056 0.000 0.866 71 T HN 0.510 nan 8.240 nan 0.000 0.444 75 L N 2.193 123.480 121.223 0.107 0.000 2.017 75 L HA -0.115 4.229 4.340 0.005 0.000 0.208 75 L C 2.330 179.231 176.870 0.053 0.000 1.073 75 L CA 1.690 56.579 54.840 0.082 0.000 0.745 75 L CB -0.288 41.801 42.059 0.050 0.000 0.894 75 L HN 0.189 nan 8.230 nan 0.000 0.432 76 Q N -0.576 119.236 119.800 0.019 0.000 2.050 76 Q HA -0.181 4.162 4.340 0.005 0.000 0.202 76 Q C 2.228 178.191 176.000 -0.062 0.000 0.980 76 Q CA 1.120 56.914 55.803 -0.015 0.000 0.840 76 Q CB -0.120 28.606 28.738 -0.020 0.000 0.898 76 Q HN 0.341 nan 8.270 nan 0.000 0.424 77 R N 0.227 120.655 120.500 -0.120 0.000 2.200 77 R HA -0.091 4.253 4.340 0.005 0.000 0.234 77 R C 1.062 177.081 176.300 -0.469 0.000 1.127 77 R CA 1.159 57.079 56.100 -0.300 0.000 0.989 77 R CB -0.430 29.624 30.300 -0.410 0.000 0.869 77 R HN 0.502 nan 8.270 nan 0.000 0.459 78 H N -1.164 117.862 119.070 -0.074 0.000 2.592 78 H HA 0.220 4.778 4.556 0.003 0.000 0.279 78 H C 0.654 175.952 175.328 -0.051 0.000 1.089 78 H CA 0.374 56.376 56.048 -0.076 0.000 1.150 78 H CB 0.704 30.403 29.762 -0.105 0.000 1.575 78 H HN 0.312 nan 8.280 nan 0.000 0.547 79 G N 1.761 110.573 108.800 0.019 0.000 2.273 79 G HA2 -0.273 3.690 3.960 0.005 0.000 0.280 79 G HA3 -0.273 3.690 3.960 0.005 0.000 0.280 79 G C -0.031 174.879 174.900 0.018 0.000 1.047 79 G CA 0.494 45.599 45.100 0.009 0.000 0.869 79 G HN 0.271 nan 8.290 nan 0.000 0.502 80 L N -2.164 119.076 121.223 0.029 0.000 2.235 80 L HA 0.875 5.218 4.340 0.005 0.000 0.260 80 L C 1.565 178.441 176.870 0.010 0.000 1.025 80 L CA -0.353 54.498 54.840 0.018 0.000 0.836 80 L CB 1.806 43.881 42.059 0.026 0.000 1.395 80 L HN 0.871 nan 8.230 nan 0.000 0.443 81 G N -0.583 108.215 108.800 -0.003 0.000 2.211 81 G HA2 -0.220 3.743 3.960 0.005 0.000 0.201 81 G HA3 -0.220 3.743 3.960 0.005 0.000 0.201 81 G C 0.285 175.170 174.900 -0.025 0.000 0.997 81 G CA 0.314 45.407 45.100 -0.011 0.000 0.652 81 G HN 0.731 nan 8.290 nan 0.000 0.500 82 D N 1.110 121.495 120.400 -0.024 0.000 2.183 82 D HA 0.006 4.649 4.640 0.005 0.000 0.203 82 D C 1.935 178.207 176.300 -0.046 0.000 0.969 82 D CA 1.264 55.247 54.000 -0.029 0.000 0.842 82 D CB -0.040 40.747 40.800 -0.021 0.000 0.957 82 D HN 0.540 nan 8.370 nan 0.000 0.484 83 N N 0.617 119.285 118.700 -0.054 0.000 2.279 83 N HA 0.012 4.755 4.740 0.005 0.000 0.226 83 N C -0.861 174.571 175.510 -0.129 0.000 1.126 83 N CA -0.040 52.960 53.050 -0.083 0.000 0.846 83 N CB 0.351 38.799 38.487 -0.065 0.000 1.050 83 N HN -0.019 nan 8.380 nan 0.000 0.502 84 V N 0.711 120.557 119.914 -0.113 0.000 2.448 84 V HA 0.356 4.479 4.120 0.005 0.000 0.295 84 V C -0.161 175.847 176.094 -0.143 0.000 1.025 84 V CA -0.592 61.628 62.300 -0.134 0.000 0.859 84 V CB 1.589 33.374 31.823 -0.064 0.000 0.988 84 V HN 0.108 nan 8.190 nan 0.000 0.431 85 T N 6.867 121.286 114.554 -0.226 0.000 2.753 85 T HA 0.567 4.920 4.350 0.005 0.000 0.297 85 T C 0.096 174.781 174.700 -0.026 0.000 0.981 85 T CA -0.177 61.841 62.100 -0.136 0.000 0.956 85 T CB 0.398 69.147 68.868 -0.198 0.000 0.936 85 T HN 0.319 nan 8.240 nan 0.000 0.463 89 G N 2.249 111.060 108.800 0.018 0.000 2.408 89 G HA2 -0.045 3.918 3.960 0.005 0.000 0.682 89 G HA3 -0.045 3.918 3.960 0.005 0.000 0.682 89 G C -1.211 173.697 174.900 0.014 0.000 1.303 89 G CA -0.386 44.723 45.100 0.015 0.000 0.966 89 G HN 0.661 nan 8.290 nan 0.000 0.560 90 D N 0.561 120.968 120.400 0.011 0.000 2.472 90 D HA 0.504 5.147 4.640 0.005 0.000 0.248 90 D C 1.622 177.927 176.300 0.009 0.000 1.174 90 D CA 1.368 55.373 54.000 0.009 0.000 0.883 90 D CB 1.050 41.855 40.800 0.008 0.000 1.149 90 D HN 1.124 nan 8.370 nan 0.000 0.488 91 A N 5.659 128.485 122.820 0.009 0.000 1.896 91 A HA -0.176 4.147 4.320 0.005 0.000 0.220 91 A C -0.373 177.214 177.584 0.004 0.000 1.206 91 A CA 1.491 53.533 52.037 0.008 0.000 0.647 91 A CB -1.581 17.424 19.000 0.008 0.000 0.828 91 A HN 0.639 nan 8.150 nan 0.000 0.455 92 P HA -0.152 nan 4.420 nan 0.000 0.215 92 P C 1.207 178.506 177.300 -0.003 0.000 1.153 92 P CA 1.604 64.705 63.100 0.000 0.000 0.853 92 P CB -0.095 31.606 31.700 0.002 0.000 0.788 93 E N -0.407 119.792 120.200 -0.001 0.000 2.047 93 E HA -0.141 4.212 4.350 0.005 0.000 0.191 93 E C 2.149 178.745 176.600 -0.005 0.000 0.987 93 E CA 1.233 57.632 56.400 -0.002 0.000 0.799 93 E CB -0.694 29.007 29.700 0.002 0.000 0.752 93 E HN 0.128 nan 8.360 nan 0.000 0.449 94 A N 1.487 124.306 122.820 -0.001 0.000 1.908 94 A HA -0.174 4.149 4.320 0.005 0.000 0.218 94 A C 2.232 179.802 177.584 -0.023 0.000 1.181 94 A CA 1.163 53.199 52.037 -0.002 0.000 0.627 94 A CB -0.742 18.265 19.000 0.013 0.000 0.818 94 A HN 0.139 nan 8.150 nan 0.000 0.445 95 L N -0.853 120.355 121.223 -0.024 0.000 2.191 95 L HA -0.235 4.108 4.340 0.005 0.000 0.212 95 L C 2.462 179.299 176.870 -0.056 0.000 1.103 95 L CA 0.907 55.720 54.840 -0.045 0.000 0.769 95 L CB -0.534 41.509 42.059 -0.027 0.000 0.908 95 L HN 0.498 nan 8.230 nan 0.000 0.438 96 C N -0.181 119.096 119.300 -0.038 0.000 2.446 96 C HA -0.099 4.364 4.460 0.005 0.000 0.279 96 C C 2.328 177.289 174.990 -0.049 0.000 1.366 96 C CA 0.526 59.522 59.018 -0.037 0.000 1.763 96 C CB -0.772 26.955 27.740 -0.022 0.000 1.929 96 C HN 0.423 nan 8.230 nan 0.000 0.509 97 K N 0.163 120.531 120.400 -0.054 0.000 2.444 97 K HA 0.267 4.590 4.320 0.005 0.000 0.193 97 K C 0.179 176.712 176.600 -0.112 0.000 1.024 97 K CA 0.379 56.632 56.287 -0.057 0.000 1.077 97 K CB 0.196 32.678 32.500 -0.029 0.000 0.833 97 K HN 0.499 nan 8.250 nan 0.000 0.517 98 I N 1.594 122.057 120.570 -0.180 0.000 2.577 98 I HA 0.226 4.399 4.170 0.005 0.000 0.305 98 I C -2.164 173.784 176.117 -0.282 0.000 0.986 98 I CA -2.820 58.260 61.300 -0.366 0.000 1.189 98 I CB 1.375 39.080 38.000 -0.493 0.000 1.355 98 I HN -0.204 nan 8.210 nan 0.000 0.476 99 P HA 0.066 nan 4.420 nan 0.000 0.275 99 P C -1.180 176.048 177.300 -0.121 0.000 1.270 99 P CA -0.344 62.669 63.100 -0.147 0.000 0.791 99 P CB 0.366 32.019 31.700 -0.078 0.000 1.089 100 D N -0.377 119.992 120.400 -0.053 0.000 2.362 100 D HA 0.221 4.865 4.640 0.005 0.000 0.242 100 D C 0.203 176.493 176.300 -0.015 0.000 1.132 100 D CA 0.298 54.281 54.000 -0.029 0.000 0.907 100 D CB 0.060 40.856 40.800 -0.006 0.000 1.195 100 D HN 0.216 nan 8.370 nan 0.000 0.429 101 I N -2.270 118.298 120.570 -0.003 0.000 2.740 101 I HA 0.411 4.584 4.170 0.005 0.000 0.303 101 I C -0.028 176.106 176.117 0.028 0.000 1.044 101 I CA -0.771 60.541 61.300 0.019 0.000 1.064 101 I CB 2.343 40.351 38.000 0.013 0.000 1.249 101 I HN 0.072 nan 8.210 nan 0.000 0.433 102 D N 3.575 123.996 120.400 0.035 0.000 2.323 102 D HA 0.308 4.951 4.640 0.005 0.000 0.218 102 D C 0.375 176.688 176.300 0.021 0.000 0.973 102 D CA 1.300 55.318 54.000 0.030 0.000 0.890 102 D CB 1.135 41.953 40.800 0.030 0.000 1.011 102 D HN 0.426 nan 8.370 nan 0.000 0.499 103 I N 0.719 121.302 120.570 0.022 0.000 2.533 103 I HA 0.429 4.602 4.170 0.005 0.000 0.290 103 I C -0.924 175.199 176.117 0.011 0.000 1.056 103 I CA -0.813 60.493 61.300 0.009 0.000 1.057 103 I CB 2.411 40.416 38.000 0.010 0.000 1.240 103 I HN -0.212 nan 8.210 nan 0.000 0.423 104 A N 6.190 129.005 122.820 -0.008 0.000 2.335 104 A HA 0.799 5.122 4.320 0.005 0.000 0.304 104 A C -1.070 176.504 177.584 -0.017 0.000 1.118 104 A CA -0.511 51.521 52.037 -0.008 0.000 0.757 104 A CB 1.356 20.344 19.000 -0.020 0.000 1.188 104 A HN 0.410 nan 8.150 nan 0.000 0.460 105 V N 3.183 123.093 119.914 -0.006 0.000 2.384 105 V HA 0.438 4.561 4.120 0.005 0.000 0.287 105 V C -0.412 175.677 176.094 -0.007 0.000 1.020 105 V CA -0.499 61.795 62.300 -0.011 0.000 0.850 105 V CB 1.622 33.440 31.823 -0.009 0.000 0.987 105 V HN 0.627 nan 8.190 nan 0.000 0.436 106 V N 4.924 124.831 119.914 -0.012 0.000 2.313 106 V HA 0.581 4.704 4.120 0.005 0.000 0.278 106 V C 0.856 176.945 176.094 -0.008 0.000 1.017 106 V CA 0.319 62.613 62.300 -0.009 0.000 0.823 106 V CB 0.854 32.670 31.823 -0.012 0.000 1.010 106 V HN 0.934 nan 8.190 nan 0.000 0.443 107 G N 3.684 112.480 108.800 -0.008 0.000 2.568 107 G HA2 0.266 4.229 3.960 0.005 0.000 0.212 107 G HA3 0.266 4.229 3.960 0.005 0.000 0.212 107 G C 0.939 175.835 174.900 -0.007 0.000 1.821 107 G CA 0.275 45.369 45.100 -0.011 0.000 0.904 107 G HN 0.901 nan 8.290 nan 0.000 0.566 108 G N 0.891 109.687 108.800 -0.007 0.000 2.624 108 G HA2 0.308 4.271 3.960 0.005 0.000 0.292 108 G HA3 0.308 4.271 3.960 0.005 0.000 0.292 108 G C 1.340 176.241 174.900 0.001 0.000 0.777 108 G CA 0.782 45.880 45.100 -0.003 0.000 1.883 108 G HN 0.685 nan 8.290 nan 0.000 0.505 109 S N 2.089 117.791 115.700 0.002 0.000 2.423 109 S HA -0.085 4.389 4.470 0.005 0.000 0.238 109 S C 2.183 176.787 174.600 0.007 0.000 1.028 109 S CA 0.821 59.024 58.200 0.005 0.000 1.000 109 S CB -0.477 62.727 63.200 0.008 0.000 0.797 109 S HN 1.950 nan 8.310 nan 0.000 0.487 110 G N 1.137 109.941 108.800 0.006 0.000 2.341 110 G HA2 0.051 4.014 3.960 0.005 0.000 0.292 110 G HA3 0.051 4.014 3.960 0.005 0.000 0.292 110 G C 1.200 176.105 174.900 0.009 0.000 1.021 110 G CA 0.767 45.871 45.100 0.007 0.000 0.905 110 G HN 1.766 nan 8.290 nan 0.000 0.508 111 G N -0.706 108.100 108.800 0.011 0.000 2.435 111 G HA2 -0.354 3.610 3.960 0.005 0.000 0.245 111 G HA3 -0.354 3.610 3.960 0.005 0.000 0.245 111 G C 0.669 175.577 174.900 0.014 0.000 1.073 111 G CA 1.034 46.142 45.100 0.013 0.000 0.638 111 G HN 1.054 nan 8.290 nan 0.000 0.521 112 E N 0.635 120.842 120.200 0.011 0.000 2.311 112 E HA 0.429 4.782 4.350 0.005 0.000 0.198 112 E C 1.921 178.527 176.600 0.010 0.000 1.115 112 E CA -0.259 56.147 56.400 0.011 0.000 1.140 112 E CB 0.246 29.951 29.700 0.009 0.000 1.204 112 E HN 0.407 nan 8.360 nan 0.000 0.446 113 L N 1.229 122.458 121.223 0.011 0.000 1.990 113 L HA -0.318 4.025 4.340 0.005 0.000 0.213 113 L C 2.399 179.275 176.870 0.009 0.000 1.072 113 L CA 2.062 56.907 54.840 0.009 0.000 0.755 113 L CB -0.346 41.719 42.059 0.009 0.000 0.889 113 L HN 0.257 nan 8.230 nan 0.000 0.432 114 Q N -0.750 119.057 119.800 0.012 0.000 2.096 114 Q HA -0.300 4.043 4.340 0.005 0.000 0.204 114 Q C 2.240 178.249 176.000 0.014 0.000 0.982 114 Q CA 2.285 58.095 55.803 0.012 0.000 0.850 114 Q CB -0.187 28.559 28.738 0.014 0.000 0.901 114 Q HN 0.745 nan 8.270 nan 0.000 0.422 115 E N -0.022 120.185 120.200 0.012 0.000 2.072 115 E HA -0.161 4.192 4.350 0.005 0.000 0.191 115 E C 2.087 178.694 176.600 0.011 0.000 0.985 115 E CA 0.903 57.309 56.400 0.011 0.000 0.801 115 E CB -0.106 29.599 29.700 0.009 0.000 0.750 115 E HN 0.440 nan 8.360 nan 0.000 0.452 116 I N 1.051 121.626 120.570 0.010 0.000 2.163 116 I HA -0.320 3.854 4.170 0.005 0.000 0.243 116 I C 2.398 178.522 176.117 0.012 0.000 1.085 116 I CA 1.027 62.331 61.300 0.008 0.000 1.347 116 I CB -0.209 37.794 38.000 0.005 0.000 1.044 116 I HN 0.236 nan 8.210 nan 0.000 0.408 117 L N -0.099 121.133 121.223 0.015 0.000 2.093 117 L HA -0.183 4.160 4.340 0.005 0.000 0.208 117 L C 2.780 179.682 176.870 0.055 0.000 1.085 117 L CA 1.225 56.082 54.840 0.028 0.000 0.755 117 L CB -0.599 41.475 42.059 0.026 0.000 0.904 117 L HN 0.208 nan 8.230 nan 0.000 0.435 118 R N 0.193 120.718 120.500 0.043 0.000 2.073 118 R HA -0.118 4.225 4.340 0.005 0.000 0.234 118 R C 2.294 178.617 176.300 0.038 0.000 1.134 118 R CA 1.383 57.509 56.100 0.043 0.000 0.952 118 R CB -0.368 29.946 30.300 0.024 0.000 0.850 118 R HN 0.324 nan 8.270 nan 0.000 0.433 119 I N 0.785 121.370 120.570 0.024 0.000 2.127 119 I HA -0.318 3.855 4.170 0.005 0.000 0.241 119 I C 2.375 178.504 176.117 0.020 0.000 1.075 119 I CA 1.497 62.806 61.300 0.014 0.000 1.334 119 I CB -0.346 37.657 38.000 0.004 0.000 1.040 119 I HN 0.152 nan 8.210 nan 0.000 0.405 120 I N 0.629 121.214 120.570 0.025 0.000 2.335 120 I HA -0.325 3.848 4.170 0.005 0.000 0.251 120 I C 2.662 178.820 176.117 0.068 0.000 1.129 120 I CA 1.344 62.661 61.300 0.028 0.000 1.402 120 I CB -0.384 37.624 38.000 0.013 0.000 1.069 120 I HN 0.241 nan 8.210 nan 0.000 0.424 121 K N 0.756 121.222 120.400 0.111 0.000 2.097 121 K HA -0.206 4.117 4.320 0.005 0.000 0.206 121 K C 1.294 177.953 176.600 0.098 0.000 1.049 121 K CA 1.576 57.973 56.287 0.182 0.000 0.933 121 K CB -0.030 32.588 32.500 0.196 0.000 0.717 121 K HN 0.288 nan 8.250 nan 0.000 0.442 122 D N 0.655 121.086 120.400 0.051 0.000 2.348 122 D HA -0.070 4.573 4.640 0.005 0.000 0.216 122 D C 0.848 177.159 176.300 0.018 0.000 0.970 122 D CA 0.931 54.945 54.000 0.024 0.000 0.889 122 D CB 0.257 41.063 40.800 0.010 0.000 0.912 122 D HN 0.329 nan 8.370 nan 0.000 0.524 123 K N -0.070 120.343 120.400 0.022 0.000 2.374 123 K HA 0.142 4.465 4.320 0.005 0.000 0.202 123 K C 0.276 176.888 176.600 0.021 0.000 1.040 123 K CA -0.489 55.803 56.287 0.007 0.000 1.085 123 K CB 1.091 33.581 32.500 -0.017 0.000 0.873 123 K HN -0.043 nan 8.250 nan 0.000 0.539 124 L N 2.805 124.059 121.223 0.050 0.000 2.361 124 L HA 0.097 4.440 4.340 0.005 0.000 0.278 124 L C -0.088 176.816 176.870 0.057 0.000 1.113 124 L CA 0.213 55.092 54.840 0.064 0.000 0.849 124 L CB 0.305 42.437 42.059 0.121 0.000 1.155 124 L HN -0.068 nan 8.230 nan 0.000 0.452 125 K N 5.684 126.110 120.400 0.043 0.000 2.319 125 K HA 0.205 4.528 4.320 0.005 0.000 0.265 125 K C -2.194 174.434 176.600 0.047 0.000 1.000 125 K CA -1.405 54.904 56.287 0.037 0.000 0.943 125 K CB 0.126 32.644 32.500 0.030 0.000 0.950 125 K HN 0.439 nan 8.250 nan 0.000 0.485 126 P HA -0.046 nan 4.420 nan 0.000 0.265 126 P C 0.340 177.667 177.300 0.045 0.000 1.193 126 P CA 0.763 63.889 63.100 0.043 0.000 0.765 126 P CB 0.542 32.259 31.700 0.029 0.000 0.823 127 G N 1.711 110.545 108.800 0.056 0.000 2.179 127 G HA2 -0.174 3.790 3.960 0.005 0.000 0.260 127 G HA3 -0.174 3.790 3.960 0.005 0.000 0.260 127 G C 0.652 175.582 174.900 0.049 0.000 0.977 127 G CA -0.185 44.945 45.100 0.050 0.000 0.641 127 G HN 0.895 nan 8.290 nan 0.000 0.533 128 G N -0.531 108.304 108.800 0.057 0.000 2.594 128 G HA2 0.564 4.527 3.960 0.005 0.000 0.243 128 G HA3 0.564 4.527 3.960 0.005 0.000 0.243 128 G C 0.018 174.931 174.900 0.022 0.000 1.229 128 G CA -0.274 44.851 45.100 0.041 0.000 0.843 128 G HN 0.578 nan 8.290 nan 0.000 0.578 129 R N -0.525 119.970 120.500 -0.008 0.000 2.621 129 R HA 0.538 4.881 4.340 0.005 0.000 0.292 129 R C -0.552 175.702 176.300 -0.077 0.000 0.969 129 R CA -0.548 55.528 56.100 -0.039 0.000 0.887 129 R CB 2.283 32.573 30.300 -0.016 0.000 1.180 129 R HN 0.398 nan 8.270 nan 0.000 0.450 130 I N 3.806 124.291 120.570 -0.142 0.000 2.433 130 I HA 0.472 4.645 4.170 0.005 0.000 0.292 130 I C -0.589 175.483 176.117 -0.075 0.000 1.001 130 I CA -0.781 60.430 61.300 -0.148 0.000 1.119 130 I CB 1.711 39.539 38.000 -0.287 0.000 1.289 130 I HN 0.431 nan 8.210 nan 0.000 0.438 131 I N 6.390 126.937 120.570 -0.038 0.000 2.468 131 I HA 0.341 4.515 4.170 0.005 0.000 0.285 131 I C -0.706 175.408 176.117 -0.005 0.000 1.039 131 I CA -0.645 60.660 61.300 0.008 0.000 1.074 131 I CB 2.115 40.113 38.000 -0.003 0.000 1.228 131 I HN 0.153 nan 8.210 nan 0.000 0.436 132 V N 4.639 124.555 119.914 0.004 0.000 2.435 132 V HA 0.389 4.512 4.120 0.005 0.000 0.290 132 V C 0.234 176.334 176.094 0.009 0.000 1.030 132 V CA -0.430 61.867 62.300 -0.004 0.000 0.881 132 V CB 1.812 33.625 31.823 -0.016 0.000 0.983 132 V HN 0.672 nan 8.190 nan 0.000 0.445 133 T N 4.872 119.427 114.554 0.002 0.000 2.728 133 T HA 0.624 4.977 4.350 0.005 0.000 0.296 133 T C 0.062 174.764 174.700 0.004 0.000 0.940 133 T CA -0.116 61.985 62.100 0.002 0.000 1.013 133 T CB 0.984 69.846 68.868 -0.009 0.000 0.912 133 T HN 0.900 nan 8.240 nan 0.000 0.484 134 A N 3.929 126.755 122.820 0.009 0.000 2.330 134 A HA 0.685 5.008 4.320 0.005 0.000 0.313 134 A C 0.414 178.005 177.584 0.011 0.000 1.124 134 A CA -0.588 51.457 52.037 0.012 0.000 0.774 134 A CB 0.498 19.510 19.000 0.019 0.000 1.198 134 A HN 0.706 nan 8.150 nan 0.000 0.465 135 I N 1.647 122.223 120.570 0.009 0.000 3.883 135 I HA 0.164 4.337 4.170 0.005 0.000 0.305 135 I C 0.522 176.646 176.117 0.011 0.000 1.247 135 I CA 0.810 62.114 61.300 0.007 0.000 1.350 135 I CB -0.717 37.284 38.000 0.001 0.000 1.194 135 I HN 0.518 nan 8.210 nan 0.000 0.441 136 L N 0.897 122.130 121.223 0.016 0.000 2.357 136 L HA 0.188 4.531 4.340 0.005 0.000 0.273 136 L C 1.409 178.297 176.870 0.031 0.000 1.080 136 L CA -0.397 54.455 54.840 0.020 0.000 0.803 136 L CB 1.430 43.501 42.059 0.021 0.000 1.174 136 L HN 0.020 nan 8.230 nan 0.000 0.443 137 L N 1.870 123.110 121.223 0.029 0.000 2.083 137 L HA -0.154 4.189 4.340 0.005 0.000 0.209 137 L C 2.051 178.961 176.870 0.068 0.000 1.083 137 L CA 1.890 56.754 54.840 0.039 0.000 0.752 137 L CB -0.384 41.686 42.059 0.018 0.000 0.899 137 L HN 0.644 nan 8.230 nan 0.000 0.433 138 E N -0.852 119.385 120.200 0.061 0.000 2.107 138 E HA -0.120 4.233 4.350 0.005 0.000 0.191 138 E C 2.040 178.718 176.600 0.130 0.000 0.982 138 E CA 1.612 58.071 56.400 0.098 0.000 0.809 138 E CB -0.518 29.219 29.700 0.062 0.000 0.756 138 E HN 0.476 nan 8.360 nan 0.000 0.459 139 T N 1.077 115.679 114.554 0.079 0.000 2.746 139 T HA -0.132 4.221 4.350 0.005 0.000 0.267 139 T C 1.551 176.287 174.700 0.059 0.000 1.039 139 T CA 1.283 63.418 62.100 0.059 0.000 1.142 139 T CB -0.145 68.743 68.868 0.034 0.000 0.866 139 T HN 0.124 nan 8.240 nan 0.000 0.444 140 K N 0.389 120.833 120.400 0.072 0.000 2.063 140 K HA -0.084 4.239 4.320 0.005 0.000 0.208 140 K C 1.997 178.642 176.600 0.075 0.000 1.048 140 K CA 1.387 57.711 56.287 0.063 0.000 0.928 140 K CB -0.359 32.183 32.500 0.070 0.000 0.713 140 K HN 0.288 nan 8.250 nan 0.000 0.442 141 F N 2.326 122.273 119.950 -0.005 0.000 2.098 141 F HA -0.169 4.360 4.527 0.004 0.000 0.294 141 F C 2.471 178.269 175.800 -0.004 0.000 1.107 141 F CA 1.711 59.708 58.000 -0.005 0.000 1.234 141 F CB -0.265 38.733 39.000 -0.004 0.000 1.002 141 F HN -0.021 nan 8.300 nan 0.000 0.472 142 E N 1.391 121.606 120.200 0.025 0.000 2.085 142 E HA -0.085 4.268 4.350 0.005 0.000 0.194 142 E C 1.167 177.695 176.600 -0.121 0.000 0.994 142 E CA 0.978 57.346 56.400 -0.052 0.000 0.801 142 E CB -0.592 29.151 29.700 0.072 0.000 0.743 142 E HN 0.439 nan 8.360 nan 0.000 0.453 146 C N 1.855 121.089 119.300 -0.109 0.000 2.413 146 C HA -0.091 4.372 4.460 0.005 0.000 0.278 146 C C 2.547 177.550 174.990 0.022 0.000 1.224 146 C CA 1.306 60.304 59.018 -0.033 0.000 1.732 146 C CB -1.166 26.565 27.740 -0.016 0.000 2.050 146 C HN 0.458 nan 8.230 nan 0.000 0.463 147 L N 0.208 121.451 121.223 0.032 0.000 2.081 147 L HA -0.215 4.129 4.340 0.005 0.000 0.212 147 L C 2.795 179.771 176.870 0.176 0.000 1.080 147 L CA 1.716 56.646 54.840 0.149 0.000 0.754 147 L CB -0.757 41.316 42.059 0.022 0.000 0.893 147 L HN 0.411 nan 8.230 nan 0.000 0.433 148 R N 0.085 120.610 120.500 0.042 0.000 2.090 148 R HA -0.135 4.208 4.340 0.005 0.000 0.228 148 R C 1.608 177.907 176.300 -0.003 0.000 1.110 148 R CA 1.451 57.560 56.100 0.015 0.000 0.973 148 R CB 0.004 30.281 30.300 -0.039 0.000 0.869 148 R HN 0.296 nan 8.270 nan 0.000 0.440 149 D N 0.388 120.781 120.400 -0.011 0.000 2.312 149 D HA -0.069 4.574 4.640 0.005 0.000 0.211 149 D C 1.290 177.573 176.300 -0.029 0.000 0.964 149 D CA 0.753 54.740 54.000 -0.023 0.000 0.877 149 D CB 0.196 40.982 40.800 -0.023 0.000 0.924 149 D HN 0.307 nan 8.370 nan 0.000 0.515 150 L N -0.682 120.535 121.223 -0.010 0.000 2.628 150 L HA 0.240 4.583 4.340 0.005 0.000 0.229 150 L C 1.288 177.998 176.870 -0.266 0.000 1.137 150 L CA 0.122 54.919 54.840 -0.072 0.000 0.909 150 L CB 0.102 42.199 42.059 0.063 0.000 1.137 150 L HN 0.067 nan 8.230 nan 0.000 0.470 151 G N -0.142 108.548 108.800 -0.183 0.000 2.136 151 G HA2 -0.293 3.670 3.960 0.005 0.000 0.242 151 G HA3 -0.293 3.670 3.960 0.005 0.000 0.242 151 G C 0.076 174.816 174.900 -0.267 0.000 0.989 151 G CA -0.296 44.663 45.100 -0.235 0.000 0.682 151 G HN 0.214 nan 8.290 nan 0.000 0.522 152 F N 0.601 120.531 119.950 -0.034 0.000 2.380 152 F HA 0.499 5.030 4.527 0.006 0.000 0.321 152 F C 0.654 176.427 175.800 -0.045 0.000 1.103 152 F CA -0.770 57.210 58.000 -0.033 0.000 1.067 152 F CB 0.883 39.863 39.000 -0.034 0.000 1.265 152 F HN -0.119 nan 8.300 nan 0.000 0.517 153 D N 1.643 122.153 120.400 0.184 0.000 2.313 153 D HA 0.320 4.963 4.640 0.005 0.000 0.239 153 D C -0.601 175.706 176.300 0.011 0.000 1.142 153 D CA 0.109 54.146 54.000 0.061 0.000 0.847 153 D CB 1.677 42.501 40.800 0.040 0.000 1.082 153 D HN 0.042 nan 8.370 nan 0.000 0.480 154 V N 3.633 123.518 119.914 -0.049 0.000 2.612 154 V HA 0.434 4.558 4.120 0.005 0.000 0.301 154 V C 0.439 176.380 176.094 -0.255 0.000 1.046 154 V CA -0.807 61.403 62.300 -0.150 0.000 0.946 154 V CB 1.833 33.589 31.823 -0.112 0.000 1.003 154 V HN 0.454 nan 8.190 nan 0.000 0.459 155 N N 2.453 120.860 118.700 -0.489 0.000 2.357 155 N HA 0.682 5.425 4.740 0.005 0.000 0.284 155 N C -1.358 173.801 175.510 -0.584 0.000 1.236 155 N CA -0.464 52.215 53.050 -0.618 0.000 0.774 155 N CB 3.266 41.113 38.487 -1.066 0.000 1.534 155 N HN 0.679 nan 8.380 nan 0.000 0.478 156 I N -0.001 120.397 120.570 -0.286 0.000 2.656 156 I HA 0.382 4.555 4.170 0.005 0.000 0.292 156 I C -1.373 174.776 176.117 0.054 0.000 1.144 156 I CA -0.191 61.060 61.300 -0.080 0.000 1.038 156 I CB 2.164 40.132 38.000 -0.053 0.000 1.244 156 I HN 0.367 nan 8.210 nan 0.000 0.420 157 T N 5.806 120.443 114.554 0.139 0.000 2.879 157 T HA 0.388 4.741 4.350 0.005 0.000 0.290 157 T C -1.068 173.677 174.700 0.075 0.000 0.993 157 T CA -0.577 61.596 62.100 0.122 0.000 0.975 157 T CB 1.653 70.621 68.868 0.167 0.000 0.981 157 T HN 0.479 nan 8.240 nan 0.000 0.439 158 E N 2.810 123.039 120.200 0.048 0.000 2.166 158 E HA 0.469 4.822 4.350 0.005 0.000 0.275 158 E C -0.789 175.826 176.600 0.025 0.000 0.941 158 E CA -0.593 55.827 56.400 0.033 0.000 0.784 158 E CB 1.990 31.706 29.700 0.027 0.000 1.115 158 E HN 0.453 nan 8.360 nan 0.000 0.399 159 L N 3.014 124.247 121.223 0.018 0.000 2.322 159 L HA 0.428 4.771 4.340 0.005 0.000 0.281 159 L C -0.083 176.791 176.870 0.007 0.000 1.014 159 L CA -0.702 54.144 54.840 0.010 0.000 0.815 159 L CB 1.382 43.444 42.059 0.005 0.000 1.247 159 L HN 0.297 nan 8.230 nan 0.000 0.421 160 N N 4.326 123.029 118.700 0.006 0.000 2.483 160 N HA 0.546 5.289 4.740 0.005 0.000 0.267 160 N C -1.138 174.373 175.510 0.003 0.000 0.998 160 N CA -0.309 52.743 53.050 0.004 0.000 0.918 160 N CB 2.430 40.920 38.487 0.006 0.000 1.215 160 N HN 0.422 nan 8.380 nan 0.000 0.500 161 I N 1.381 121.951 120.570 0.001 0.000 2.474 161 I HA 0.609 4.782 4.170 0.005 0.000 0.294 161 I C -0.066 176.051 176.117 0.001 0.000 1.005 161 I CA -0.822 60.478 61.300 0.000 0.000 1.113 161 I CB 1.995 39.993 38.000 -0.002 0.000 1.289 161 I HN 0.343 nan 8.210 nan 0.000 0.436 162 A N 6.160 128.981 122.820 0.001 0.000 2.374 162 A HA 0.831 5.154 4.320 0.005 0.000 0.305 162 A C -0.684 176.902 177.584 0.003 0.000 1.053 162 A CA -0.698 51.340 52.037 0.002 0.000 0.726 162 A CB 1.188 20.189 19.000 0.002 0.000 1.229 162 A HN 0.750 nan 8.150 nan 0.000 0.431 163 R N 0.995 121.497 120.500 0.003 0.000 2.711 163 R HA 0.609 4.952 4.340 0.005 0.000 0.284 163 R C 0.286 176.589 176.300 0.005 0.000 0.968 163 R CA -0.608 55.495 56.100 0.005 0.000 0.924 163 R CB 2.193 32.497 30.300 0.006 0.000 1.162 163 R HN 0.816 nan 8.270 nan 0.000 0.465 164 G N 1.227 110.030 108.800 0.005 0.000 2.390 164 G HA2 0.250 4.213 3.960 0.005 0.000 0.270 164 G HA3 0.250 4.213 3.960 0.005 0.000 0.270 164 G C -0.677 174.227 174.900 0.006 0.000 1.211 164 G CA -0.431 44.672 45.100 0.005 0.000 0.842 164 G HN 0.415 nan 8.290 nan 0.000 0.519 165 R N 2.008 122.511 120.500 0.005 0.000 2.360 165 R HA 0.542 4.885 4.340 0.005 0.000 0.318 165 R C -0.018 176.285 176.300 0.005 0.000 0.950 165 R CA -0.699 55.405 56.100 0.006 0.000 0.837 165 R CB 1.143 31.447 30.300 0.006 0.000 1.165 165 R HN 0.561 nan 8.270 nan 0.000 0.458 166 A N 6.434 129.257 122.820 0.005 0.000 2.444 166 A HA 0.314 4.638 4.320 0.005 0.000 0.273 166 A C -0.359 177.228 177.584 0.004 0.000 1.136 166 A CA -0.119 51.920 52.037 0.005 0.000 0.799 166 A CB 0.100 19.103 19.000 0.005 0.000 1.081 166 A HN 0.714 nan 8.150 nan 0.000 0.509 167 L N 1.272 122.497 121.223 0.004 0.000 2.271 167 L HA 0.355 4.699 4.340 0.005 0.000 0.265 167 L C 1.179 178.051 176.870 0.003 0.000 1.013 167 L CA -0.841 54.001 54.840 0.004 0.000 0.820 167 L CB 1.115 43.176 42.059 0.003 0.000 1.352 167 L HN 0.774 nan 8.230 nan 0.000 0.443 168 D N 0.253 120.655 120.400 0.003 0.000 2.117 168 D HA -0.128 4.515 4.640 0.005 0.000 0.198 168 D C 1.883 178.185 176.300 0.002 0.000 0.982 168 D CA 1.385 55.386 54.000 0.003 0.000 0.828 168 D CB 0.411 41.212 40.800 0.002 0.000 0.967 168 D HN 0.505 nan 8.370 nan 0.000 0.464 169 R N 0.128 120.629 120.500 0.002 0.000 2.189 169 R HA 0.130 4.474 4.340 0.005 0.000 0.223 169 R C 1.172 177.474 176.300 0.002 0.000 1.092 169 R CA 0.918 57.019 56.100 0.002 0.000 0.989 169 R CB 0.060 30.361 30.300 0.002 0.000 0.876 169 R HN 0.125 nan 8.270 nan 0.000 0.457 170 G N -0.784 108.017 108.800 0.002 0.000 2.351 170 G HA2 0.109 4.072 3.960 0.005 0.000 0.279 170 G HA3 0.109 4.072 3.960 0.005 0.000 0.279 170 G C -1.179 173.723 174.900 0.003 0.000 1.297 170 G CA -0.479 44.623 45.100 0.003 0.000 0.886 170 G HN 0.047 nan 8.290 nan 0.000 0.493 175 S N 4.375 120.076 115.700 0.002 0.000 2.601 175 S HA 0.650 5.123 4.470 0.005 0.000 0.271 175 S C -0.126 174.474 174.600 -0.000 0.000 1.305 175 S CA -0.746 57.455 58.200 0.001 0.000 1.022 175 S CB 0.872 64.073 63.200 0.001 0.000 0.940 175 S HN 0.550 nan 8.310 nan 0.000 0.525 176 R N 2.047 122.546 120.500 -0.001 0.000 2.664 176 R HA 0.390 4.733 4.340 0.005 0.000 0.286 176 R C -0.478 175.821 176.300 -0.003 0.000 0.967 176 R CA -0.882 55.216 56.100 -0.004 0.000 0.933 176 R CB 0.499 30.796 30.300 -0.006 0.000 1.146 176 R HN 0.553 nan 8.270 nan 0.000 0.468 177 N N 2.473 121.171 118.700 -0.004 0.000 2.454 177 N HA 0.128 4.871 4.740 0.005 0.000 0.254 177 N C -2.246 173.263 175.510 -0.002 0.000 1.228 177 N CA -1.058 51.991 53.050 -0.003 0.000 0.900 177 N CB -0.061 38.424 38.487 -0.004 0.000 1.089 177 N HN 0.166 nan 8.380 nan 0.000 0.449 178 P HA 0.066 nan 4.420 nan 0.000 0.265 178 P C -0.708 176.594 177.300 0.004 0.000 1.193 178 P CA 0.001 63.103 63.100 0.004 0.000 0.765 178 P CB 0.598 32.302 31.700 0.007 0.000 0.823 179 V N 2.214 122.131 119.914 0.005 0.000 2.588 179 V HA 0.683 4.806 4.120 0.005 0.000 0.304 179 V C 0.022 176.124 176.094 0.014 0.000 1.042 179 V CA -0.844 61.459 62.300 0.005 0.000 0.877 179 V CB 1.774 33.595 31.823 -0.003 0.000 0.996 179 V HN 0.668 nan 8.190 nan 0.000 0.425 180 A N 5.480 128.311 122.820 0.020 0.000 2.324 180 A HA 0.923 5.247 4.320 0.005 0.000 0.330 180 A C -0.917 176.691 177.584 0.040 0.000 1.165 180 A CA -0.565 51.491 52.037 0.032 0.000 0.813 180 A CB 0.935 19.953 19.000 0.031 0.000 1.197 180 A HN 0.804 nan 8.150 nan 0.000 0.484 181 L N 2.886 124.151 121.223 0.071 0.000 2.319 181 L HA 0.446 4.789 4.340 0.005 0.000 0.281 181 L C -1.278 175.695 176.870 0.172 0.000 1.005 181 L CA -0.455 54.449 54.840 0.105 0.000 0.828 181 L CB 1.448 43.566 42.059 0.100 0.000 1.227 181 L HN 0.567 nan 8.230 nan 0.000 0.415 182 I N 4.485 125.117 120.570 0.103 0.000 2.339 182 I HA 0.347 4.520 4.170 0.005 0.000 0.290 182 I C -0.508 175.649 176.117 0.066 0.000 0.994 182 I CA -0.273 61.038 61.300 0.018 0.000 1.191 182 I CB 0.929 38.906 38.000 -0.040 0.000 1.343 182 I HN 0.338 nan 8.210 nan 0.000 0.458 183 Y N 2.654 122.913 120.300 -0.068 0.000 2.553 183 Y HA 0.840 5.392 4.550 0.005 0.000 0.347 183 Y C -0.110 175.728 175.900 -0.105 0.000 1.019 183 Y CA -1.304 56.741 58.100 -0.092 0.000 1.032 183 Y CB 0.862 39.282 38.460 -0.068 0.000 1.284 183 Y HN 0.544 nan 8.280 nan 0.000 0.466 184 T N -0.378 114.146 114.554 -0.050 0.000 2.918 184 T HA 0.652 5.005 4.350 0.005 0.000 0.283 184 T C 0.714 175.436 174.700 0.037 0.000 1.001 184 T CA -0.252 61.773 62.100 -0.124 0.000 1.041 184 T CB 1.112 69.727 68.868 -0.422 0.000 1.028 184 T HN 1.201 nan 8.240 nan 0.000 0.511 185 G N 0.473 109.309 108.800 0.060 0.000 2.690 185 G HA2 0.422 4.385 3.960 0.005 0.000 0.239 185 G HA3 0.422 4.385 3.960 0.005 0.000 0.239 185 G C -0.058 174.899 174.900 0.094 0.000 1.233 185 G CA -0.624 44.536 45.100 0.099 0.000 0.847 185 G HN 0.779 nan 8.290 nan 0.000 0.588 186 V N 0.000 119.965 119.914 0.085 0.000 2.409 186 V HA 0.000 4.123 4.120 0.005 0.000 0.244 186 V CA 0.000 62.337 62.300 0.062 0.000 1.235 186 V CB 0.000 31.850 31.823 0.045 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556