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 1l3i_1_A 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 0.000 176.179 176.117 0.103 0.000 1.063 2 I CA 0.000 61.263 61.300 -0.062 0.000 1.566 2 I CB 0.000 37.809 38.000 -0.319 0.000 1.214 3 P HA 0.038 nan 4.420 nan 0.000 0.266 3 P C 0.130 177.588 177.300 0.263 0.000 1.193 3 P CA 0.033 63.207 63.100 0.125 0.000 0.770 3 P CB 0.747 32.494 31.700 0.078 0.000 0.836 4 D N 1.282 121.815 120.400 0.221 0.000 2.123 4 D HA -0.165 4.475 4.640 0.001 0.000 0.196 4 D C 1.045 177.523 176.300 0.297 0.000 0.992 4 D CA 1.566 55.710 54.000 0.241 0.000 0.833 4 D CB -0.496 40.349 40.800 0.076 0.000 0.954 4 D HN 0.570 nan 8.370 nan 0.000 0.455 5 D N 0.172 120.679 120.400 0.178 0.000 2.371 5 D HA -0.087 4.553 4.640 0.001 0.000 0.234 5 D C 0.569 176.950 176.300 0.134 0.000 1.049 5 D CA 0.347 54.429 54.000 0.136 0.000 0.907 5 D CB -0.535 40.312 40.800 0.079 0.000 0.891 5 D HN 0.225 nan 8.370 nan 0.000 0.531 6 E N -0.773 119.527 120.200 0.167 0.000 2.496 6 E HA 0.175 4.525 4.350 0.001 0.000 0.200 6 E C -0.719 175.862 176.600 -0.033 0.000 1.016 6 E CA -0.348 56.090 56.400 0.064 0.000 0.962 6 E CB 0.224 29.958 29.700 0.058 0.000 1.071 6 E HN 0.222 nan 8.360 nan 0.000 0.457 7 F N 1.002 121.014 119.950 0.103 0.000 2.495 7 F HA 0.350 4.877 4.527 0.000 0.000 0.327 7 F C 0.231 176.063 175.800 0.055 0.000 1.103 7 F CA -1.108 56.946 58.000 0.091 0.000 0.949 7 F CB 1.237 40.264 39.000 0.046 0.000 1.142 7 F HN -0.134 nan 8.300 nan 0.000 0.457 8 I N 3.608 124.297 120.570 0.198 0.000 2.371 8 I HA 0.211 4.381 4.170 0.001 0.000 0.290 8 I C 0.041 176.232 176.117 0.123 0.000 1.028 8 I CA -0.514 60.858 61.300 0.119 0.000 1.345 8 I CB 1.073 39.113 38.000 0.066 0.000 1.407 8 I HN 0.520 nan 8.210 nan 0.000 0.501 9 K N 5.013 125.467 120.400 0.089 0.000 2.156 9 K HA 0.235 4.556 4.320 0.001 0.000 0.271 9 K C 0.007 176.633 176.600 0.044 0.000 0.995 9 K CA -0.658 55.667 56.287 0.065 0.000 0.890 9 K CB 1.470 33.999 32.500 0.049 0.000 1.073 9 K HN 0.478 nan 8.250 nan 0.000 0.454 10 N N 3.583 122.305 118.700 0.037 0.000 2.430 10 N HA 0.183 4.924 4.740 0.001 0.000 0.292 10 N C -1.813 173.709 175.510 0.020 0.000 1.051 10 N CA -1.884 51.182 53.050 0.027 0.000 0.917 10 N CB 1.445 39.948 38.487 0.026 0.000 1.164 10 N HN 0.284 nan 8.380 nan 0.000 0.484 11 P HA -0.082 nan 4.420 nan 0.000 0.225 11 P C 0.710 178.016 177.300 0.009 0.000 1.148 11 P CA 0.947 64.055 63.100 0.012 0.000 0.779 11 P CB 0.234 31.941 31.700 0.011 0.000 0.780 12 S N -1.934 113.772 115.700 0.010 0.000 2.540 12 S HA 0.187 4.658 4.470 0.001 0.000 0.218 12 S C 0.486 175.091 174.600 0.007 0.000 0.977 12 S CA -0.394 57.811 58.200 0.008 0.000 0.918 12 S CB -0.277 62.928 63.200 0.008 0.000 0.806 12 S HN -0.115 nan 8.310 nan 0.000 0.496 13 V N 4.436 124.355 119.914 0.008 0.000 2.378 13 V HA 0.504 4.624 4.120 0.001 0.000 0.288 13 V C -2.347 173.746 176.094 -0.002 0.000 1.016 13 V CA -2.021 60.282 62.300 0.006 0.000 0.840 13 V CB 1.546 33.376 31.823 0.012 0.000 0.994 13 V HN 0.277 nan 8.190 nan 0.000 0.431 14 P HA 0.553 nan 4.420 nan 0.000 0.274 14 P C 0.184 177.462 177.300 -0.037 0.000 1.231 14 P CA 0.564 63.652 63.100 -0.019 0.000 0.790 14 P CB 1.443 33.133 31.700 -0.018 0.000 0.951 15 G N 1.632 110.401 108.800 -0.051 0.000 2.384 15 G HA2 0.019 3.979 3.960 0.001 0.000 0.668 15 G HA3 0.019 3.979 3.960 0.001 0.000 0.668 15 G C -3.265 171.570 174.900 -0.107 0.000 1.280 15 G CA -0.833 44.209 45.100 -0.096 0.000 0.992 15 G HN 0.572 nan 8.290 nan 0.000 0.512 16 P HA 0.391 nan 4.420 nan 0.000 0.276 16 P C 0.205 177.356 177.300 -0.249 0.000 1.252 16 P CA 0.068 62.947 63.100 -0.368 0.000 0.802 16 P CB 0.633 31.823 31.700 -0.849 0.000 1.035 17 T N 1.104 115.520 114.554 -0.229 0.000 2.928 17 T HA 0.276 4.626 4.350 0.001 0.000 0.305 17 T C 0.906 175.522 174.700 -0.141 0.000 1.035 17 T CA 0.158 62.171 62.100 -0.145 0.000 1.145 17 T CB 0.067 68.865 68.868 -0.116 0.000 0.963 17 T HN 0.580 nan 8.240 nan 0.000 0.545 21 V N 1.296 121.189 119.914 -0.034 0.000 2.407 21 V HA -0.090 4.031 4.120 0.001 0.000 0.245 21 V C 2.037 178.103 176.094 -0.047 0.000 1.041 21 V CA 1.883 64.160 62.300 -0.039 0.000 1.040 21 V CB -0.318 31.482 31.823 -0.038 0.000 0.671 21 V HN 0.156 nan 8.190 nan 0.000 0.455 22 R N -0.725 119.744 120.500 -0.051 0.000 2.120 22 R HA -0.193 4.147 4.340 0.001 0.000 0.234 22 R C 2.402 178.678 176.300 -0.041 0.000 1.123 22 R CA 1.637 57.706 56.100 -0.051 0.000 0.975 22 R CB -0.906 29.359 30.300 -0.059 0.000 0.866 22 R HN 0.583 nan 8.270 nan 0.000 0.446 23 C N 0.753 120.032 119.300 -0.035 0.000 2.432 23 C HA -0.069 4.391 4.460 0.001 0.000 0.277 23 C C 2.488 177.451 174.990 -0.047 0.000 1.249 23 C CA 0.575 59.574 59.018 -0.032 0.000 1.725 23 C CB -0.916 26.809 27.740 -0.025 0.000 2.028 23 C HN 0.454 nan 8.230 nan 0.000 0.477 24 L N 1.131 122.321 121.223 -0.055 0.000 2.093 24 L HA 0.206 4.547 4.340 0.001 0.000 0.208 24 L C 1.347 178.156 176.870 -0.103 0.000 1.085 24 L CA 1.393 56.185 54.840 -0.080 0.000 0.755 24 L CB -0.815 41.197 42.059 -0.078 0.000 0.904 24 L HN 0.350 nan 8.230 nan 0.000 0.435 28 L N 1.671 122.799 121.223 -0.158 0.000 2.109 28 L HA 0.049 4.389 4.340 0.001 0.000 0.207 28 L C 2.719 179.519 176.870 -0.116 0.000 1.086 28 L CA 1.809 56.517 54.840 -0.219 0.000 0.760 28 L CB -0.470 41.353 42.059 -0.394 0.000 0.910 28 L HN 0.476 nan 8.230 nan 0.000 0.437 29 A N -0.483 122.288 122.820 -0.081 0.000 1.968 29 A HA -0.130 4.190 4.320 0.001 0.000 0.217 29 A C 0.866 178.435 177.584 -0.026 0.000 1.169 29 A CA 0.418 52.430 52.037 -0.041 0.000 0.638 29 A CB -0.216 18.765 19.000 -0.033 0.000 0.812 29 A HN 0.517 nan 8.150 nan 0.000 0.446 30 E N -1.006 119.175 120.200 -0.031 0.000 2.240 30 E HA -0.142 4.208 4.350 0.001 0.000 0.194 30 E C -2.329 174.265 176.600 -0.009 0.000 1.385 30 E CA 0.184 56.573 56.400 -0.019 0.000 0.686 30 E CB -1.828 27.864 29.700 -0.013 0.000 1.125 30 E HN 0.464 nan 8.360 nan 0.000 0.359 31 P HA 0.120 nan 4.420 nan 0.000 0.267 31 P C 0.267 177.567 177.300 -0.001 0.000 1.205 31 P CA 0.289 63.386 63.100 -0.004 0.000 0.765 31 P CB 0.994 32.690 31.700 -0.007 0.000 0.828 32 G N 1.896 110.698 108.800 0.003 0.000 2.448 32 G HA2 0.235 4.195 3.960 0.001 0.000 0.324 32 G HA3 0.235 4.195 3.960 0.001 0.000 0.324 32 G C 0.369 175.272 174.900 0.005 0.000 1.203 32 G CA -0.712 44.390 45.100 0.004 0.000 0.954 32 G HN 0.276 nan 8.290 nan 0.000 0.480 33 K N 0.376 120.778 120.400 0.003 0.000 2.442 33 K HA -0.063 4.257 4.320 0.001 0.000 0.198 33 K C 0.764 177.367 176.600 0.005 0.000 1.044 33 K CA 0.768 57.056 56.287 0.003 0.000 0.948 33 K CB 0.206 32.707 32.500 0.001 0.000 0.762 33 K HN 0.303 nan 8.250 nan 0.000 0.472 34 N N 0.794 119.499 118.700 0.009 0.000 2.204 34 N HA 0.036 4.776 4.740 0.001 0.000 0.219 34 N C -0.756 174.766 175.510 0.020 0.000 1.151 34 N CA 0.169 53.227 53.050 0.014 0.000 0.867 34 N CB 0.538 39.033 38.487 0.014 0.000 1.043 34 N HN 0.058 nan 8.380 nan 0.000 0.516 35 D N 0.247 120.659 120.400 0.020 0.000 2.264 35 D HA 0.234 4.874 4.640 0.001 0.000 0.249 35 D C -0.007 176.317 176.300 0.039 0.000 1.070 35 D CA -0.137 53.880 54.000 0.029 0.000 0.912 35 D CB 2.337 43.151 40.800 0.023 0.000 1.193 35 D HN -0.252 nan 8.370 nan 0.000 0.427 36 V N 1.431 121.381 119.914 0.061 0.000 2.384 36 V HA 0.660 4.781 4.120 0.001 0.000 0.287 36 V C 0.154 176.314 176.094 0.109 0.000 1.020 36 V CA -0.615 61.747 62.300 0.103 0.000 0.850 36 V CB 1.194 33.102 31.823 0.142 0.000 0.987 36 V HN 0.677 nan 8.190 nan 0.000 0.436 37 A N 4.325 127.215 122.820 0.117 0.000 2.384 37 A HA 0.932 5.253 4.320 0.001 0.000 0.312 37 A C -1.021 176.662 177.584 0.165 0.000 1.113 37 A CA -0.737 51.361 52.037 0.103 0.000 0.779 37 A CB 2.192 21.224 19.000 0.053 0.000 1.307 37 A HN 0.903 nan 8.150 nan 0.000 0.436 38 V N 0.994 120.980 119.914 0.120 0.000 2.638 38 V HA 0.588 4.709 4.120 0.001 0.000 0.306 38 V C -1.718 174.419 176.094 0.071 0.000 1.052 38 V CA -0.489 61.890 62.300 0.132 0.000 0.885 38 V CB 1.850 33.728 31.823 0.092 0.000 0.999 38 V HN 0.951 nan 8.190 nan 0.000 0.424 39 D N 5.166 125.608 120.400 0.069 0.000 2.472 39 D HA 0.342 4.982 4.640 0.001 0.000 0.234 39 D C -0.515 175.805 176.300 0.035 0.000 1.088 39 D CA -0.116 53.907 54.000 0.037 0.000 0.882 39 D CB 1.515 42.333 40.800 0.029 0.000 1.037 39 D HN 0.347 nan 8.370 nan 0.000 0.520 40 V N 3.596 123.523 119.914 0.022 0.000 2.415 40 V HA 0.508 4.629 4.120 0.001 0.000 0.267 40 V C 1.240 177.340 176.094 0.010 0.000 1.042 40 V CA 0.286 62.596 62.300 0.017 0.000 1.000 40 V CB 0.543 32.371 31.823 0.008 0.000 1.015 40 V HN 0.862 nan 8.190 nan 0.000 0.478 41 G N 3.921 112.729 108.800 0.013 0.000 2.643 41 G HA2 -0.206 3.755 3.960 0.001 0.000 0.280 41 G HA3 -0.206 3.755 3.960 0.001 0.000 0.280 41 G C 0.575 175.477 174.900 0.003 0.000 1.120 41 G CA -0.074 45.031 45.100 0.007 0.000 1.165 41 G HN 1.326 nan 8.290 nan 0.000 0.540 42 C N 0.052 119.358 119.300 0.011 0.000 2.437 42 C HA 0.459 4.920 4.460 0.001 0.000 0.283 42 C C 2.825 177.815 174.990 -0.001 0.000 1.424 42 C CA 0.739 59.763 59.018 0.008 0.000 1.782 42 C CB -1.287 26.467 27.740 0.022 0.000 1.833 42 C HN 2.517 nan 8.230 nan 0.000 0.532 43 G N 1.491 110.291 108.800 -0.000 0.000 2.685 43 G HA2 -0.392 3.568 3.960 0.001 0.000 0.329 43 G HA3 -0.392 3.568 3.960 0.001 0.000 0.329 43 G C 0.925 175.827 174.900 0.004 0.000 1.271 43 G CA 1.576 46.672 45.100 -0.006 0.000 1.003 43 G HN 0.519 nan 8.290 nan 0.000 0.549 44 T N 1.416 115.962 114.554 -0.014 0.000 2.995 44 T HA 0.342 4.692 4.350 0.001 0.000 0.269 44 T C 2.063 176.802 174.700 0.065 0.000 1.091 44 T CA 2.232 64.342 62.100 0.016 0.000 1.128 44 T CB -0.301 68.549 68.868 -0.029 0.000 0.891 44 T HN 2.384 nan 8.240 nan 0.000 0.492 45 G N 0.125 108.935 108.800 0.016 0.000 2.168 45 G HA2 -0.151 3.809 3.960 0.001 0.000 0.197 45 G HA3 -0.151 3.809 3.960 0.001 0.000 0.197 45 G C 1.059 175.993 174.900 0.057 0.000 0.997 45 G CA 0.168 45.318 45.100 0.084 0.000 0.658 45 G HN 0.584 nan 8.290 nan 0.000 0.513 46 G N 0.291 108.954 108.800 -0.227 0.000 2.476 46 G HA2 -0.072 3.888 3.960 0.001 0.000 0.218 46 G HA3 -0.072 3.888 3.960 0.001 0.000 0.218 46 G C 1.744 176.578 174.900 -0.111 0.000 1.164 46 G CA 2.375 47.223 45.100 -0.420 0.000 0.768 46 G HN 1.007 nan 8.290 nan 0.000 0.560 47 V N 0.317 120.189 119.914 -0.070 0.000 2.535 47 V HA -0.083 4.037 4.120 0.001 0.000 0.246 47 V C 3.069 179.167 176.094 0.007 0.000 1.045 47 V CA 2.067 64.350 62.300 -0.029 0.000 1.058 47 V CB -0.644 31.160 31.823 -0.033 0.000 0.689 47 V HN 0.358 nan 8.190 nan 0.000 0.461 48 T N 0.768 115.334 114.554 0.021 0.000 2.720 48 T HA -0.187 4.164 4.350 0.001 0.000 0.268 48 T C 1.908 176.634 174.700 0.042 0.000 1.037 48 T CA 1.639 63.758 62.100 0.032 0.000 1.144 48 T CB -0.316 68.575 68.868 0.038 0.000 0.864 48 T HN 0.181 nan 8.240 nan 0.000 0.444 49 L N 1.046 122.320 121.223 0.084 0.000 2.046 49 L HA -0.068 4.273 4.340 0.001 0.000 0.208 49 L C 2.668 179.554 176.870 0.028 0.000 1.077 49 L CA 1.527 56.407 54.840 0.066 0.000 0.747 49 L CB -0.518 41.608 42.059 0.112 0.000 0.896 49 L HN 0.146 nan 8.230 nan 0.000 0.432 50 E N -0.414 119.810 120.200 0.041 0.000 2.077 50 E HA -0.174 4.177 4.350 0.001 0.000 0.193 50 E C 2.383 178.985 176.600 0.003 0.000 0.989 50 E CA 1.128 57.537 56.400 0.015 0.000 0.800 50 E CB -0.402 29.307 29.700 0.015 0.000 0.746 50 E HN 0.455 nan 8.360 nan 0.000 0.452 51 L N 0.575 121.800 121.223 0.004 0.000 2.093 51 L HA -0.109 4.232 4.340 0.001 0.000 0.208 51 L C 2.560 179.427 176.870 -0.006 0.000 1.085 51 L CA 0.908 55.747 54.840 -0.001 0.000 0.755 51 L CB -0.556 41.505 42.059 0.003 0.000 0.904 51 L HN 0.056 nan 8.230 nan 0.000 0.435 52 A N 0.450 123.267 122.820 -0.005 0.000 1.892 52 A HA -0.206 4.114 4.320 0.001 0.000 0.218 52 A C 2.196 179.772 177.584 -0.014 0.000 1.188 52 A CA 2.006 54.035 52.037 -0.013 0.000 0.631 52 A CB -1.253 17.743 19.000 -0.008 0.000 0.822 52 A HN 0.458 nan 8.150 nan 0.000 0.447 53 G N -2.002 106.792 108.800 -0.011 0.000 3.026 53 G HA2 0.179 4.140 3.960 0.001 0.000 0.208 53 G HA3 0.179 4.140 3.960 0.001 0.000 0.208 53 G C 1.334 176.229 174.900 -0.010 0.000 1.169 53 G CA 0.407 45.501 45.100 -0.011 0.000 0.788 53 G HN 0.564 nan 8.290 nan 0.000 0.533 54 R N -1.060 119.435 120.500 -0.009 0.000 2.507 54 R HA 0.229 4.570 4.340 0.001 0.000 0.230 54 R C 0.547 176.844 176.300 -0.005 0.000 0.897 54 R CA 0.195 56.291 56.100 -0.007 0.000 1.006 54 R CB 0.882 31.178 30.300 -0.007 0.000 1.341 54 R HN 0.306 nan 8.270 nan 0.000 0.604 55 V N -1.819 118.091 119.914 -0.006 0.000 3.234 55 V HA 0.421 4.541 4.120 0.001 0.000 0.317 55 V C 1.001 177.089 176.094 -0.009 0.000 1.147 55 V CA -0.894 61.404 62.300 -0.003 0.000 1.037 55 V CB 2.079 33.904 31.823 0.003 0.000 1.148 55 V HN -0.026 nan 8.190 nan 0.000 0.455 56 R N 0.004 120.501 120.500 -0.005 0.000 2.055 56 R HA 0.187 4.528 4.340 0.001 0.000 0.226 56 R C 0.894 177.174 176.300 -0.033 0.000 1.135 56 R CA 0.955 57.049 56.100 -0.010 0.000 0.959 56 R CB 0.145 30.447 30.300 0.004 0.000 0.854 56 R HN 0.800 nan 8.270 nan 0.000 0.431 57 R N -0.124 120.352 120.500 -0.040 0.000 2.604 57 R HA 0.357 4.697 4.340 0.001 0.000 0.281 57 R C -1.990 174.223 176.300 -0.144 0.000 1.020 57 R CA -0.597 55.429 56.100 -0.124 0.000 0.899 57 R CB 2.168 32.387 30.300 -0.135 0.000 1.205 57 R HN -0.018 nan 8.270 nan 0.000 0.450 58 V N 4.928 124.702 119.914 -0.233 0.000 2.604 58 V HA 0.493 4.614 4.120 0.001 0.000 0.305 58 V C -1.129 174.780 176.094 -0.308 0.000 1.043 58 V CA -0.695 61.514 62.300 -0.151 0.000 0.888 58 V CB 1.727 33.509 31.823 -0.067 0.000 0.995 58 V HN 0.688 nan 8.190 nan 0.000 0.429 59 Y N 2.616 122.920 120.300 0.008 0.000 2.402 59 Y HA 0.683 5.234 4.550 0.001 0.000 0.332 59 Y C 0.499 176.403 175.900 0.008 0.000 0.960 59 Y CA -0.477 57.627 58.100 0.008 0.000 1.228 59 Y CB 1.687 40.151 38.460 0.007 0.000 1.120 59 Y HN 0.709 nan 8.280 nan 0.000 0.491 60 A N 5.797 128.677 122.820 0.099 0.000 2.249 60 A HA 0.735 5.056 4.320 0.001 0.000 0.314 60 A C -0.553 177.074 177.584 0.072 0.000 1.290 60 A CA -0.486 51.592 52.037 0.069 0.000 0.893 60 A CB -0.026 18.997 19.000 0.038 0.000 1.165 60 A HN 0.787 nan 8.150 nan 0.000 0.530 61 I N 1.898 122.505 120.570 0.063 0.000 2.562 61 I HA 0.511 4.682 4.170 0.001 0.000 0.301 61 I C -0.562 175.575 176.117 0.033 0.000 1.003 61 I CA -0.483 60.847 61.300 0.050 0.000 1.127 61 I CB 2.026 40.053 38.000 0.044 0.000 1.304 61 I HN 0.577 nan 8.210 nan 0.000 0.446 62 D N 3.438 123.854 120.400 0.028 0.000 2.787 62 D HA 0.211 4.851 4.640 0.001 0.000 0.215 62 D C 0.230 176.541 176.300 0.018 0.000 1.246 62 D CA -0.529 53.484 54.000 0.020 0.000 0.798 62 D CB 2.050 42.862 40.800 0.020 0.000 1.649 62 D HN 0.450 nan 8.370 nan 0.000 0.507 63 R N 1.116 121.624 120.500 0.014 0.000 2.075 63 R HA -0.027 4.313 4.340 0.001 0.000 0.232 63 R C 1.079 177.386 176.300 0.012 0.000 1.126 63 R CA 0.584 56.691 56.100 0.012 0.000 0.963 63 R CB -0.113 30.193 30.300 0.010 0.000 0.858 63 R HN 0.343 nan 8.270 nan 0.000 0.435 64 N N 1.446 120.153 118.700 0.012 0.000 2.416 64 N HA 0.002 4.742 4.740 0.001 0.000 0.265 64 N C -2.048 173.471 175.510 0.015 0.000 1.195 64 N CA -1.375 51.682 53.050 0.012 0.000 0.943 64 N CB 1.181 39.674 38.487 0.011 0.000 1.115 64 N HN -0.137 nan 8.380 nan 0.000 0.481 65 P HA -0.162 nan 4.420 nan 0.000 0.218 65 P C 0.674 177.983 177.300 0.017 0.000 1.148 65 P CA 1.033 64.142 63.100 0.015 0.000 0.822 65 P CB 0.275 31.983 31.700 0.013 0.000 0.784 66 E N -0.702 119.507 120.200 0.016 0.000 2.150 66 E HA -0.087 4.264 4.350 0.001 0.000 0.193 66 E C 2.002 178.615 176.600 0.021 0.000 0.985 66 E CA 1.165 57.575 56.400 0.017 0.000 0.814 66 E CB -0.592 29.117 29.700 0.015 0.000 0.752 66 E HN 0.182 nan 8.360 nan 0.000 0.466 67 A N 1.341 124.172 122.820 0.020 0.000 1.929 67 A HA -0.109 4.211 4.320 0.001 0.000 0.216 67 A C 2.143 179.744 177.584 0.028 0.000 1.176 67 A CA 0.719 52.769 52.037 0.022 0.000 0.628 67 A CB -0.277 18.733 19.000 0.017 0.000 0.816 67 A HN 0.096 nan 8.150 nan 0.000 0.444 68 I N -0.109 120.477 120.570 0.025 0.000 2.315 68 I HA -0.147 4.023 4.170 0.001 0.000 0.248 68 I C 2.715 178.849 176.117 0.029 0.000 1.117 68 I CA 1.845 63.161 61.300 0.027 0.000 1.404 68 I CB -1.271 36.744 38.000 0.025 0.000 1.071 68 I HN 0.421 nan 8.210 nan 0.000 0.419 69 S N 0.312 116.028 115.700 0.026 0.000 2.368 69 S HA -0.152 4.319 4.470 0.001 0.000 0.224 69 S C 2.084 176.704 174.600 0.034 0.000 1.029 69 S CA 2.126 60.342 58.200 0.026 0.000 0.988 69 S CB -0.203 63.010 63.200 0.021 0.000 0.838 69 S HN 0.457 nan 8.310 nan 0.000 0.462 70 T N 1.338 115.916 114.554 0.040 0.000 2.746 70 T HA -0.072 4.279 4.350 0.001 0.000 0.267 70 T C 1.916 176.661 174.700 0.076 0.000 1.039 70 T CA 1.900 64.033 62.100 0.055 0.000 1.142 70 T CB -0.903 67.998 68.868 0.055 0.000 0.866 70 T HN 0.492 nan 8.240 nan 0.000 0.444 71 T N 1.321 115.916 114.554 0.069 0.000 2.708 71 T HA -0.036 4.315 4.350 0.001 0.000 0.266 71 T C 1.123 175.865 174.700 0.069 0.000 1.037 71 T CA 0.927 63.076 62.100 0.082 0.000 1.146 71 T CB -0.192 68.713 68.868 0.061 0.000 0.865 71 T HN 0.389 nan 8.240 nan 0.000 0.435 75 L N 1.915 123.188 121.223 0.085 0.000 2.005 75 L HA -0.069 4.272 4.340 0.001 0.000 0.207 75 L C 2.632 179.529 176.870 0.045 0.000 1.072 75 L CA 1.630 56.510 54.840 0.065 0.000 0.744 75 L CB -0.310 41.774 42.059 0.042 0.000 0.895 75 L HN 0.259 nan 8.230 nan 0.000 0.433 76 Q N 0.433 120.244 119.800 0.019 0.000 2.061 76 Q HA -0.247 4.093 4.340 0.001 0.000 0.204 76 Q C 2.307 178.283 176.000 -0.040 0.000 0.984 76 Q CA 1.688 57.486 55.803 -0.007 0.000 0.846 76 Q CB 0.009 28.740 28.738 -0.012 0.000 0.902 76 Q HN 0.395 nan 8.270 nan 0.000 0.421 77 R N -0.825 119.629 120.500 -0.077 0.000 2.193 77 R HA -0.099 4.242 4.340 0.001 0.000 0.229 77 R C 1.448 177.548 176.300 -0.333 0.000 1.110 77 R CA 1.035 57.016 56.100 -0.199 0.000 0.988 77 R CB -0.062 30.087 30.300 -0.251 0.000 0.871 77 R HN 0.422 nan 8.270 nan 0.000 0.458 78 H N -1.095 117.919 119.070 -0.092 0.000 2.549 78 H HA 0.162 4.719 4.556 0.001 0.000 0.279 78 H C 0.919 176.209 175.328 -0.063 0.000 1.018 78 H CA 0.635 56.625 56.048 -0.096 0.000 1.175 78 H CB 1.007 30.688 29.762 -0.135 0.000 1.485 78 H HN 0.403 nan 8.280 nan 0.000 0.543 79 G N 1.476 110.283 108.800 0.012 0.000 2.221 79 G HA2 -0.259 3.701 3.960 0.001 0.000 0.265 79 G HA3 -0.259 3.701 3.960 0.001 0.000 0.265 79 G C 0.056 174.965 174.900 0.014 0.000 1.041 79 G CA 0.454 45.556 45.100 0.004 0.000 0.807 79 G HN 0.274 nan 8.290 nan 0.000 0.502 80 L N -2.247 118.991 121.223 0.025 0.000 2.267 80 L HA 0.866 5.207 4.340 0.001 0.000 0.264 80 L C 1.666 178.540 176.870 0.007 0.000 1.021 80 L CA -0.408 54.441 54.840 0.015 0.000 0.861 80 L CB 1.602 43.673 42.059 0.021 0.000 1.443 80 L HN 0.900 nan 8.230 nan 0.000 0.475 81 G N -0.001 108.798 108.800 -0.003 0.000 2.253 81 G HA2 -0.243 3.718 3.960 0.001 0.000 0.209 81 G HA3 -0.243 3.718 3.960 0.001 0.000 0.209 81 G C 0.509 175.395 174.900 -0.023 0.000 0.997 81 G CA 0.276 45.370 45.100 -0.010 0.000 0.640 81 G HN 0.757 nan 8.290 nan 0.000 0.496 82 D N 1.879 122.265 120.400 -0.022 0.000 2.350 82 D HA -0.004 4.636 4.640 0.001 0.000 0.216 82 D C 1.436 177.710 176.300 -0.042 0.000 0.968 82 D CA 1.257 55.241 54.000 -0.027 0.000 0.894 82 D CB -0.455 40.334 40.800 -0.019 0.000 0.909 82 D HN 0.583 nan 8.370 nan 0.000 0.520 83 N N 0.271 118.939 118.700 -0.053 0.000 2.235 83 N HA 0.038 4.778 4.740 0.001 0.000 0.231 83 N C -0.734 174.700 175.510 -0.127 0.000 1.177 83 N CA -0.340 52.662 53.050 -0.080 0.000 0.874 83 N CB 0.550 38.999 38.487 -0.063 0.000 1.097 83 N HN -0.017 nan 8.380 nan 0.000 0.518 84 V N 1.091 120.940 119.914 -0.109 0.000 2.417 84 V HA 0.379 4.499 4.120 0.001 0.000 0.291 84 V C -0.170 175.844 176.094 -0.133 0.000 1.024 84 V CA -0.429 61.794 62.300 -0.128 0.000 0.861 84 V CB 1.532 33.318 31.823 -0.062 0.000 0.985 84 V HN 0.111 nan 8.190 nan 0.000 0.436 85 T N 6.966 121.396 114.554 -0.206 0.000 2.801 85 T HA 0.550 4.901 4.350 0.001 0.000 0.306 85 T C 0.090 174.781 174.700 -0.014 0.000 1.020 85 T CA -0.164 61.864 62.100 -0.119 0.000 0.948 85 T CB 0.332 69.092 68.868 -0.179 0.000 0.962 85 T HN 0.309 nan 8.240 nan 0.000 0.465 89 G N 2.795 111.607 108.800 0.019 0.000 2.359 89 G HA2 0.090 4.050 3.960 0.001 0.000 0.314 89 G HA3 0.090 4.050 3.960 0.001 0.000 0.314 89 G C -1.601 173.307 174.900 0.014 0.000 1.364 89 G CA -0.572 44.537 45.100 0.016 0.000 0.978 89 G HN 0.518 nan 8.290 nan 0.000 0.615 90 D N 0.215 120.621 120.400 0.011 0.000 2.389 90 D HA 0.574 5.214 4.640 0.001 0.000 0.247 90 D C 1.570 177.874 176.300 0.008 0.000 1.128 90 D CA 1.048 55.053 54.000 0.009 0.000 0.884 90 D CB 1.461 42.265 40.800 0.007 0.000 1.194 90 D HN 0.879 nan 8.370 nan 0.000 0.441 91 A N 5.376 128.200 122.820 0.008 0.000 1.884 91 A HA -0.159 4.162 4.320 0.001 0.000 0.219 91 A C -0.511 177.074 177.584 0.000 0.000 1.197 91 A CA 1.507 53.547 52.037 0.006 0.000 0.637 91 A CB -1.599 17.405 19.000 0.005 0.000 0.827 91 A HN 0.623 nan 8.150 nan 0.000 0.450 92 P HA -0.216 nan 4.420 nan 0.000 0.215 92 P C 1.651 178.947 177.300 -0.006 0.000 1.157 92 P CA 1.522 64.621 63.100 -0.003 0.000 0.868 92 P CB -0.105 31.595 31.700 -0.000 0.000 0.788 93 E N 0.395 120.593 120.200 -0.003 0.000 2.058 93 E HA -0.233 4.117 4.350 0.001 0.000 0.194 93 E C 1.865 178.460 176.600 -0.008 0.000 0.997 93 E CA 1.972 58.370 56.400 -0.004 0.000 0.801 93 E CB -0.791 28.909 29.700 0.001 0.000 0.746 93 E HN 0.090 nan 8.360 nan 0.000 0.450 94 A N 1.467 124.284 122.820 -0.005 0.000 1.898 94 A HA -0.088 4.233 4.320 0.001 0.000 0.216 94 A C 2.549 180.114 177.584 -0.032 0.000 1.181 94 A CA 1.258 53.291 52.037 -0.007 0.000 0.620 94 A CB -0.752 18.254 19.000 0.010 0.000 0.819 94 A HN 0.335 nan 8.150 nan 0.000 0.442 95 L N -0.763 120.441 121.223 -0.032 0.000 2.127 95 L HA -0.250 4.091 4.340 0.001 0.000 0.211 95 L C 2.461 179.290 176.870 -0.069 0.000 1.089 95 L CA 1.045 55.853 54.840 -0.054 0.000 0.757 95 L CB -0.503 41.536 42.059 -0.033 0.000 0.899 95 L HN 0.490 nan 8.230 nan 0.000 0.434 96 C N -0.314 118.957 119.300 -0.047 0.000 2.456 96 C HA -0.094 4.366 4.460 0.001 0.000 0.279 96 C C 2.477 177.433 174.990 -0.057 0.000 1.427 96 C CA 0.538 59.530 59.018 -0.044 0.000 1.778 96 C CB -0.804 26.920 27.740 -0.026 0.000 1.842 96 C HN 0.425 nan 8.230 nan 0.000 0.531 97 K N 0.778 121.138 120.400 -0.066 0.000 2.400 97 K HA 0.164 4.484 4.320 0.001 0.000 0.194 97 K C 0.714 177.239 176.600 -0.125 0.000 1.033 97 K CA 0.334 56.581 56.287 -0.067 0.000 1.021 97 K CB 0.055 32.533 32.500 -0.037 0.000 0.808 97 K HN 0.644 nan 8.250 nan 0.000 0.505 98 I N -0.658 119.778 120.570 -0.222 0.000 2.797 98 I HA 0.357 4.527 4.170 0.001 0.000 0.310 98 I C -2.381 173.555 176.117 -0.302 0.000 0.990 98 I CA -2.585 58.450 61.300 -0.441 0.000 1.228 98 I CB 0.784 38.278 38.000 -0.844 0.000 1.406 98 I HN -0.221 nan 8.210 nan 0.000 0.534 99 P HA 0.153 nan 4.420 nan 0.000 0.293 99 P C -0.981 176.254 177.300 -0.107 0.000 1.298 99 P CA -0.229 62.796 63.100 -0.125 0.000 0.757 99 P CB 0.345 32.022 31.700 -0.038 0.000 1.262 100 D N -0.478 119.897 120.400 -0.041 0.000 2.382 100 D HA 0.238 4.878 4.640 0.001 0.000 0.240 100 D C 0.368 176.669 176.300 0.002 0.000 1.146 100 D CA 0.322 54.311 54.000 -0.018 0.000 0.897 100 D CB 0.152 40.953 40.800 0.002 0.000 1.197 100 D HN 0.264 nan 8.370 nan 0.000 0.432 101 I N -2.212 118.365 120.570 0.011 0.000 2.693 101 I HA 0.405 4.576 4.170 0.001 0.000 0.303 101 I C 0.047 176.188 176.117 0.039 0.000 1.025 101 I CA -0.763 60.558 61.300 0.035 0.000 1.086 101 I CB 2.225 40.242 38.000 0.029 0.000 1.268 101 I HN 0.029 nan 8.210 nan 0.000 0.440 102 D N 3.628 124.056 120.400 0.045 0.000 2.324 102 D HA 0.330 4.971 4.640 0.001 0.000 0.212 102 D C 0.351 176.671 176.300 0.033 0.000 0.984 102 D CA 1.200 55.224 54.000 0.039 0.000 0.885 102 D CB 1.172 41.994 40.800 0.037 0.000 0.996 102 D HN 0.428 nan 8.370 nan 0.000 0.505 103 I N 0.573 121.163 120.570 0.033 0.000 2.582 103 I HA 0.463 4.634 4.170 0.001 0.000 0.292 103 I C -1.013 175.116 176.117 0.020 0.000 1.066 103 I CA -0.889 60.424 61.300 0.021 0.000 1.053 103 I CB 2.507 40.518 38.000 0.018 0.000 1.241 103 I HN -0.233 nan 8.210 nan 0.000 0.421 104 A N 5.940 128.761 122.820 0.001 0.000 2.357 104 A HA 0.774 5.094 4.320 0.001 0.000 0.295 104 A C -1.177 176.399 177.584 -0.014 0.000 1.121 104 A CA -0.487 51.547 52.037 -0.003 0.000 0.742 104 A CB 1.357 20.346 19.000 -0.018 0.000 1.181 104 A HN 0.395 nan 8.150 nan 0.000 0.454 105 V N 3.260 123.172 119.914 -0.004 0.000 2.384 105 V HA 0.358 4.478 4.120 0.001 0.000 0.287 105 V C -0.252 175.837 176.094 -0.008 0.000 1.020 105 V CA -0.519 61.775 62.300 -0.010 0.000 0.850 105 V CB 1.624 33.442 31.823 -0.009 0.000 0.987 105 V HN 0.621 nan 8.190 nan 0.000 0.436 106 V N 4.614 124.520 119.914 -0.014 0.000 2.304 106 V HA 0.363 4.484 4.120 0.001 0.000 0.269 106 V C 1.297 177.385 176.094 -0.011 0.000 1.036 106 V CA 0.283 62.576 62.300 -0.012 0.000 0.840 106 V CB 0.863 32.676 31.823 -0.017 0.000 1.036 106 V HN 0.982 nan 8.190 nan 0.000 0.466 107 G N 3.148 111.942 108.800 -0.010 0.000 2.777 107 G HA2 0.468 4.428 3.960 0.001 0.000 0.211 107 G HA3 0.468 4.428 3.960 0.001 0.000 0.211 107 G C 0.557 175.450 174.900 -0.011 0.000 1.149 107 G CA 0.569 45.661 45.100 -0.014 0.000 0.785 107 G HN 0.951 nan 8.290 nan 0.000 0.536 108 G N -0.907 107.889 108.800 -0.006 0.000 2.752 108 G HA2 0.441 4.402 3.960 0.001 0.000 0.298 108 G HA3 0.441 4.402 3.960 0.001 0.000 0.298 108 G C 0.144 175.044 174.900 -0.000 0.000 1.434 108 G CA 0.582 45.680 45.100 -0.003 0.000 1.004 108 G HN 0.479 nan 8.290 nan 0.000 0.560 109 S N -0.073 115.628 115.700 0.002 0.000 2.554 109 S HA 0.398 4.868 4.470 0.001 0.000 0.227 109 S C 1.803 176.406 174.600 0.006 0.000 1.050 109 S CA 1.042 59.244 58.200 0.004 0.000 0.927 109 S CB 0.507 63.709 63.200 0.004 0.000 0.859 109 S HN 2.555 nan 8.310 nan 0.000 0.494 110 G N 1.457 110.261 108.800 0.006 0.000 2.321 110 G HA2 0.105 4.066 3.960 0.001 0.000 0.287 110 G HA3 0.105 4.066 3.960 0.001 0.000 0.287 110 G C 1.166 176.071 174.900 0.008 0.000 1.018 110 G CA 0.654 45.758 45.100 0.007 0.000 0.855 110 G HN 1.859 nan 8.290 nan 0.000 0.507 111 G N -1.290 107.516 108.800 0.010 0.000 2.213 111 G HA2 -0.231 3.730 3.960 0.001 0.000 0.236 111 G HA3 -0.231 3.730 3.960 0.001 0.000 0.236 111 G C 0.428 175.336 174.900 0.013 0.000 0.991 111 G CA 0.814 45.922 45.100 0.012 0.000 0.629 111 G HN 0.998 nan 8.290 nan 0.000 0.517 112 E N -0.004 120.202 120.200 0.010 0.000 2.496 112 E HA 0.412 4.763 4.350 0.001 0.000 0.202 112 E C 1.896 178.501 176.600 0.009 0.000 1.021 112 E CA -0.352 56.053 56.400 0.010 0.000 1.015 112 E CB 0.505 30.209 29.700 0.007 0.000 1.102 112 E HN 0.338 nan 8.360 nan 0.000 0.452 113 L N 1.333 122.562 121.223 0.010 0.000 1.990 113 L HA -0.304 4.036 4.340 0.001 0.000 0.213 113 L C 2.440 179.313 176.870 0.005 0.000 1.072 113 L CA 2.147 56.990 54.840 0.006 0.000 0.755 113 L CB -0.346 41.718 42.059 0.009 0.000 0.889 113 L HN 0.215 nan 8.230 nan 0.000 0.432 114 Q N -0.745 119.061 119.800 0.010 0.000 2.077 114 Q HA -0.310 4.031 4.340 0.001 0.000 0.206 114 Q C 2.271 178.279 176.000 0.012 0.000 0.989 114 Q CA 2.341 58.151 55.803 0.011 0.000 0.853 114 Q CB -0.277 28.470 28.738 0.016 0.000 0.907 114 Q HN 0.730 nan 8.270 nan 0.000 0.418 115 E N 0.001 120.208 120.200 0.011 0.000 2.051 115 E HA -0.200 4.151 4.350 0.001 0.000 0.192 115 E C 2.046 178.651 176.600 0.008 0.000 0.991 115 E CA 1.305 57.711 56.400 0.010 0.000 0.799 115 E CB -0.176 29.529 29.700 0.008 0.000 0.748 115 E HN 0.478 nan 8.360 nan 0.000 0.449 116 I N 0.942 121.515 120.570 0.005 0.000 2.163 116 I HA -0.323 3.847 4.170 0.001 0.000 0.243 116 I C 2.461 178.578 176.117 0.001 0.000 1.085 116 I CA 1.013 62.314 61.300 0.001 0.000 1.347 116 I CB -0.219 37.780 38.000 -0.001 0.000 1.044 116 I HN 0.242 nan 8.210 nan 0.000 0.408 117 L N -0.069 121.155 121.223 0.002 0.000 2.027 117 L HA -0.186 4.154 4.340 0.001 0.000 0.206 117 L C 2.796 179.687 176.870 0.036 0.000 1.074 117 L CA 1.332 56.173 54.840 0.003 0.000 0.745 117 L CB -0.586 41.469 42.059 -0.006 0.000 0.898 117 L HN 0.154 nan 8.230 nan 0.000 0.433 118 R N 0.131 120.654 120.500 0.039 0.000 2.096 118 R HA -0.193 4.148 4.340 0.001 0.000 0.240 118 R C 2.245 178.570 176.300 0.043 0.000 1.139 118 R CA 1.622 57.751 56.100 0.049 0.000 0.952 118 R CB -0.468 29.850 30.300 0.030 0.000 0.854 118 R HN 0.346 nan 8.270 nan 0.000 0.436 119 I N 0.431 121.016 120.570 0.025 0.000 2.179 119 I HA -0.284 3.887 4.170 0.001 0.000 0.242 119 I C 2.293 178.422 176.117 0.020 0.000 1.088 119 I CA 1.313 62.622 61.300 0.015 0.000 1.357 119 I CB -0.265 37.737 38.000 0.002 0.000 1.051 119 I HN 0.146 nan 8.210 nan 0.000 0.409 120 I N 0.738 121.320 120.570 0.020 0.000 2.264 120 I HA -0.334 3.837 4.170 0.001 0.000 0.248 120 I C 2.664 178.819 176.117 0.062 0.000 1.111 120 I CA 1.396 62.708 61.300 0.019 0.000 1.382 120 I CB -0.400 37.596 38.000 -0.006 0.000 1.060 120 I HN 0.248 nan 8.210 nan 0.000 0.418 121 K N 1.123 121.590 120.400 0.111 0.000 2.009 121 K HA -0.246 4.075 4.320 0.001 0.000 0.210 121 K C 1.523 178.189 176.600 0.110 0.000 1.049 121 K CA 2.171 58.581 56.287 0.205 0.000 0.929 121 K CB -0.125 32.524 32.500 0.248 0.000 0.714 121 K HN 0.173 nan 8.250 nan 0.000 0.440 122 D N 0.545 120.982 120.400 0.061 0.000 2.315 122 D HA -0.132 4.509 4.640 0.001 0.000 0.211 122 D C 0.791 177.104 176.300 0.021 0.000 0.977 122 D CA 1.205 55.223 54.000 0.029 0.000 0.894 122 D CB 0.142 40.951 40.800 0.014 0.000 0.910 122 D HN 0.369 nan 8.370 nan 0.000 0.490 123 K N -0.581 119.834 120.400 0.025 0.000 2.447 123 K HA 0.154 4.474 4.320 0.001 0.000 0.205 123 K C -0.016 176.599 176.600 0.024 0.000 1.059 123 K CA -0.540 55.753 56.287 0.010 0.000 1.065 123 K CB 1.120 33.611 32.500 -0.015 0.000 0.885 123 K HN -0.005 nan 8.250 nan 0.000 0.545 124 L N 2.860 124.115 121.223 0.054 0.000 2.361 124 L HA 0.126 4.467 4.340 0.001 0.000 0.278 124 L C -0.083 176.824 176.870 0.061 0.000 1.113 124 L CA 0.195 55.077 54.840 0.070 0.000 0.849 124 L CB 0.277 42.413 42.059 0.128 0.000 1.155 124 L HN -0.058 nan 8.230 nan 0.000 0.452 125 K N 5.593 126.022 120.400 0.048 0.000 2.276 125 K HA 0.218 4.539 4.320 0.001 0.000 0.259 125 K C -2.195 174.435 176.600 0.050 0.000 1.001 125 K CA -1.383 54.929 56.287 0.041 0.000 0.927 125 K CB 0.088 32.609 32.500 0.035 0.000 0.969 125 K HN 0.460 nan 8.250 nan 0.000 0.490 126 P HA -0.040 nan 4.420 nan 0.000 0.265 126 P C 0.245 177.573 177.300 0.046 0.000 1.193 126 P CA 0.786 63.910 63.100 0.040 0.000 0.765 126 P CB 0.537 32.252 31.700 0.026 0.000 0.823 127 G N 1.831 110.665 108.800 0.057 0.000 2.162 127 G HA2 -0.175 3.785 3.960 0.001 0.000 0.260 127 G HA3 -0.175 3.785 3.960 0.001 0.000 0.260 127 G C 0.643 175.579 174.900 0.060 0.000 0.976 127 G CA -0.176 44.957 45.100 0.055 0.000 0.655 127 G HN 0.890 nan 8.290 nan 0.000 0.533 128 G N -0.634 108.209 108.800 0.072 0.000 2.569 128 G HA2 0.576 4.536 3.960 0.001 0.000 0.249 128 G HA3 0.576 4.536 3.960 0.001 0.000 0.249 128 G C 0.017 174.951 174.900 0.057 0.000 1.216 128 G CA -0.410 44.727 45.100 0.061 0.000 0.845 128 G HN 0.544 nan 8.290 nan 0.000 0.568 129 R N -0.353 120.162 120.500 0.026 0.000 2.599 129 R HA 0.555 4.896 4.340 0.001 0.000 0.295 129 R C -0.514 175.764 176.300 -0.036 0.000 0.963 129 R CA -0.520 55.583 56.100 0.005 0.000 0.883 129 R CB 2.221 32.531 30.300 0.017 0.000 1.171 129 R HN 0.404 nan 8.270 nan 0.000 0.450 130 I N 3.865 124.380 120.570 -0.092 0.000 2.465 130 I HA 0.474 4.644 4.170 0.001 0.000 0.291 130 I C -0.672 175.411 176.117 -0.057 0.000 1.014 130 I CA -0.766 60.460 61.300 -0.124 0.000 1.093 130 I CB 1.770 39.600 38.000 -0.284 0.000 1.267 130 I HN 0.428 nan 8.210 nan 0.000 0.431 131 I N 6.368 126.921 120.570 -0.028 0.000 2.512 131 I HA 0.349 4.519 4.170 0.001 0.000 0.287 131 I C -0.783 175.332 176.117 -0.004 0.000 1.069 131 I CA -0.636 60.674 61.300 0.018 0.000 1.056 131 I CB 2.164 40.170 38.000 0.011 0.000 1.229 131 I HN 0.136 nan 8.210 nan 0.000 0.429 132 V N 4.494 124.410 119.914 0.004 0.000 2.398 132 V HA 0.417 4.537 4.120 0.001 0.000 0.286 132 V C 0.106 176.205 176.094 0.008 0.000 1.026 132 V CA -0.495 61.801 62.300 -0.007 0.000 0.868 132 V CB 1.782 33.593 31.823 -0.021 0.000 0.982 132 V HN 0.698 nan 8.190 nan 0.000 0.443 133 T N 4.666 119.219 114.554 -0.000 0.000 2.733 133 T HA 0.634 4.984 4.350 0.001 0.000 0.294 133 T C 0.105 174.806 174.700 0.002 0.000 0.956 133 T CA -0.177 61.923 62.100 -0.000 0.000 0.987 133 T CB 1.082 69.943 68.868 -0.013 0.000 0.920 133 T HN 0.893 nan 8.240 nan 0.000 0.470 134 A N 3.402 126.227 122.820 0.009 0.000 2.304 134 A HA 0.680 5.000 4.320 0.001 0.000 0.314 134 A C 0.930 178.520 177.584 0.011 0.000 1.187 134 A CA -0.910 51.134 52.037 0.011 0.000 0.810 134 A CB 0.290 19.301 19.000 0.019 0.000 1.183 134 A HN 0.997 nan 8.150 nan 0.000 0.487 135 I N 0.293 120.867 120.570 0.008 0.000 3.939 135 I HA 0.352 4.522 4.170 0.001 0.000 0.313 135 I C -0.304 175.818 176.117 0.010 0.000 1.274 135 I CA 0.029 61.332 61.300 0.006 0.000 1.301 135 I CB -0.024 37.976 38.000 -0.001 0.000 1.105 135 I HN 0.349 nan 8.210 nan 0.000 0.427 136 L N 2.111 123.342 121.223 0.014 0.000 2.312 136 L HA 0.213 4.553 4.340 0.001 0.000 0.281 136 L C 1.141 178.028 176.870 0.027 0.000 1.070 136 L CA -0.538 54.312 54.840 0.017 0.000 0.805 136 L CB 1.985 44.054 42.059 0.017 0.000 1.174 136 L HN 0.207 nan 8.230 nan 0.000 0.434 137 L N 2.745 123.982 121.223 0.024 0.000 2.081 137 L HA -0.208 4.133 4.340 0.001 0.000 0.212 137 L C 2.064 178.970 176.870 0.059 0.000 1.080 137 L CA 1.990 56.850 54.840 0.033 0.000 0.754 137 L CB -0.362 41.704 42.059 0.012 0.000 0.893 137 L HN 0.632 nan 8.230 nan 0.000 0.433 138 E N -0.647 119.581 120.200 0.048 0.000 2.077 138 E HA -0.151 4.200 4.350 0.001 0.000 0.193 138 E C 2.069 178.742 176.600 0.122 0.000 0.989 138 E CA 1.834 58.279 56.400 0.076 0.000 0.800 138 E CB -0.684 29.042 29.700 0.043 0.000 0.746 138 E HN 0.525 nan 8.360 nan 0.000 0.452 139 T N 0.930 115.529 114.554 0.076 0.000 2.788 139 T HA -0.133 4.217 4.350 0.001 0.000 0.268 139 T C 1.581 176.320 174.700 0.065 0.000 1.044 139 T CA 1.316 63.453 62.100 0.062 0.000 1.139 139 T CB -0.136 68.753 68.868 0.034 0.000 0.867 139 T HN 0.114 nan 8.240 nan 0.000 0.454 140 K N 0.304 120.750 120.400 0.078 0.000 2.026 140 K HA -0.029 4.291 4.320 0.001 0.000 0.208 140 K C 1.972 178.624 176.600 0.088 0.000 1.048 140 K CA 1.258 57.586 56.287 0.068 0.000 0.929 140 K CB -0.327 32.216 32.500 0.071 0.000 0.713 140 K HN 0.286 nan 8.250 nan 0.000 0.439 141 F N 2.310 122.256 119.950 -0.007 0.000 2.084 141 F HA -0.188 4.339 4.527 0.001 0.000 0.296 141 F C 2.363 178.159 175.800 -0.007 0.000 1.111 141 F CA 1.580 59.576 58.000 -0.007 0.000 1.224 141 F CB -0.149 38.848 39.000 -0.005 0.000 0.991 141 F HN -0.053 nan 8.300 nan 0.000 0.471 142 E N 1.331 121.605 120.200 0.124 0.000 2.058 142 E HA -0.078 4.273 4.350 0.001 0.000 0.194 142 E C 1.215 177.768 176.600 -0.079 0.000 0.997 142 E CA 0.998 57.410 56.400 0.020 0.000 0.801 142 E CB -0.802 28.954 29.700 0.095 0.000 0.746 142 E HN 0.446 nan 8.360 nan 0.000 0.450 146 C N 1.729 120.963 119.300 -0.109 0.000 2.393 146 C HA -0.076 4.385 4.460 0.001 0.000 0.276 146 C C 2.517 177.513 174.990 0.010 0.000 1.215 146 C CA 1.175 60.171 59.018 -0.037 0.000 1.743 146 C CB -1.054 26.671 27.740 -0.025 0.000 2.044 146 C HN 0.445 nan 8.230 nan 0.000 0.464 147 L N -0.211 121.010 121.223 -0.002 0.000 2.131 147 L HA -0.143 4.198 4.340 0.001 0.000 0.210 147 L C 2.873 179.834 176.870 0.152 0.000 1.092 147 L CA 1.348 56.239 54.840 0.085 0.000 0.759 147 L CB -0.572 41.462 42.059 -0.042 0.000 0.903 147 L HN 0.353 nan 8.230 nan 0.000 0.435 148 R N -0.083 120.436 120.500 0.032 0.000 2.066 148 R HA -0.150 4.191 4.340 0.001 0.000 0.232 148 R C 1.840 178.147 176.300 0.011 0.000 1.131 148 R CA 1.582 57.691 56.100 0.014 0.000 0.955 148 R CB -0.197 30.078 30.300 -0.042 0.000 0.851 148 R HN 0.298 nan 8.270 nan 0.000 0.432 149 D N 0.468 120.868 120.400 -0.001 0.000 2.265 149 D HA -0.131 4.510 4.640 0.001 0.000 0.208 149 D C 1.375 177.675 176.300 -0.000 0.000 0.977 149 D CA 1.011 55.007 54.000 -0.007 0.000 0.871 149 D CB 0.047 40.841 40.800 -0.010 0.000 0.925 149 D HN 0.246 nan 8.370 nan 0.000 0.485 150 L N -0.857 120.393 121.223 0.044 0.000 2.611 150 L HA 0.229 4.570 4.340 0.001 0.000 0.229 150 L C 1.343 178.110 176.870 -0.172 0.000 1.137 150 L CA 0.212 55.062 54.840 0.016 0.000 0.901 150 L CB -0.008 42.169 42.059 0.196 0.000 1.098 150 L HN 0.100 nan 8.230 nan 0.000 0.456 151 G N -0.273 108.450 108.800 -0.128 0.000 2.141 151 G HA2 -0.286 3.675 3.960 0.001 0.000 0.242 151 G HA3 -0.286 3.675 3.960 0.001 0.000 0.242 151 G C 0.054 174.790 174.900 -0.274 0.000 0.982 151 G CA -0.368 44.602 45.100 -0.217 0.000 0.662 151 G HN 0.197 nan 8.290 nan 0.000 0.527 152 F N 0.491 120.417 119.950 -0.039 0.000 2.380 152 F HA 0.525 5.053 4.527 0.001 0.000 0.321 152 F C 0.710 176.478 175.800 -0.054 0.000 1.103 152 F CA -0.728 57.247 58.000 -0.041 0.000 1.067 152 F CB 0.907 39.882 39.000 -0.043 0.000 1.265 152 F HN -0.031 nan 8.300 nan 0.000 0.517 153 D N 1.884 122.389 120.400 0.174 0.000 2.380 153 D HA 0.259 4.900 4.640 0.001 0.000 0.230 153 D C -0.902 175.398 176.300 0.000 0.000 1.154 153 D CA 0.025 54.057 54.000 0.053 0.000 0.859 153 D CB 0.915 41.736 40.800 0.036 0.000 1.045 153 D HN 0.122 nan 8.370 nan 0.000 0.495 154 V N 4.726 124.607 119.914 -0.054 0.000 2.539 154 V HA 0.429 4.550 4.120 0.001 0.000 0.292 154 V C 0.547 176.486 176.094 -0.258 0.000 1.045 154 V CA -0.816 61.389 62.300 -0.158 0.000 0.945 154 V CB 1.617 33.367 31.823 -0.122 0.000 0.993 154 V HN 0.524 nan 8.190 nan 0.000 0.464 155 N N 2.702 121.113 118.700 -0.482 0.000 2.284 155 N HA 0.642 5.383 4.740 0.001 0.000 0.289 155 N C -1.373 173.847 175.510 -0.482 0.000 1.179 155 N CA -0.469 52.239 53.050 -0.570 0.000 0.774 155 N CB 3.226 41.122 38.487 -0.986 0.000 1.548 155 N HN 0.665 nan 8.380 nan 0.000 0.473 156 I N 0.358 120.812 120.570 -0.193 0.000 2.569 156 I HA 0.361 4.532 4.170 0.001 0.000 0.290 156 I C -1.194 174.973 176.117 0.084 0.000 1.088 156 I CA -0.208 61.077 61.300 -0.026 0.000 1.047 156 I CB 1.878 39.864 38.000 -0.024 0.000 1.237 156 I HN 0.334 nan 8.210 nan 0.000 0.421 157 T N 5.556 120.203 114.554 0.155 0.000 2.841 157 T HA 0.327 4.677 4.350 0.001 0.000 0.285 157 T C -1.028 173.715 174.700 0.073 0.000 0.991 157 T CA -0.380 61.794 62.100 0.123 0.000 0.966 157 T CB 1.470 70.427 68.868 0.149 0.000 0.962 157 T HN 0.603 nan 8.240 nan 0.000 0.438 158 E N 3.280 123.508 120.200 0.047 0.000 2.145 158 E HA 0.513 4.863 4.350 0.001 0.000 0.270 158 E C -1.052 175.561 176.600 0.022 0.000 0.906 158 E CA -0.594 55.825 56.400 0.032 0.000 0.761 158 E CB 0.640 30.356 29.700 0.027 0.000 1.116 158 E HN 0.475 nan 8.360 nan 0.000 0.408 159 L N 4.564 125.796 121.223 0.014 0.000 2.296 159 L HA 0.461 4.802 4.340 0.001 0.000 0.286 159 L C -0.238 176.634 176.870 0.004 0.000 1.023 159 L CA -0.785 54.059 54.840 0.006 0.000 0.812 159 L CB 1.381 43.439 42.059 -0.001 0.000 1.223 159 L HN 0.528 nan 8.230 nan 0.000 0.421 160 N N 4.813 123.515 118.700 0.004 0.000 2.518 160 N HA 0.489 5.230 4.740 0.001 0.000 0.254 160 N C -0.909 174.601 175.510 0.000 0.000 0.979 160 N CA -0.303 52.748 53.050 0.002 0.000 0.930 160 N CB 2.070 40.560 38.487 0.004 0.000 1.152 160 N HN 0.429 nan 8.380 nan 0.000 0.505 161 I N 1.481 122.050 120.570 -0.002 0.000 2.412 161 I HA 0.559 4.730 4.170 0.001 0.000 0.296 161 I C 0.124 176.240 176.117 -0.002 0.000 0.987 161 I CA -0.722 60.576 61.300 -0.003 0.000 1.180 161 I CB 1.811 39.808 38.000 -0.006 0.000 1.340 161 I HN 0.321 nan 8.210 nan 0.000 0.455 162 A N 6.404 129.224 122.820 -0.001 0.000 2.393 162 A HA 0.834 5.155 4.320 0.001 0.000 0.306 162 A C -0.690 176.894 177.584 0.001 0.000 1.050 162 A CA -0.717 51.320 52.037 0.000 0.000 0.724 162 A CB 1.233 20.233 19.000 0.001 0.000 1.248 162 A HN 0.739 nan 8.150 nan 0.000 0.424 163 R N 1.142 121.643 120.500 0.001 0.000 2.599 163 R HA 0.566 4.906 4.340 0.001 0.000 0.295 163 R C 0.304 176.606 176.300 0.003 0.000 0.963 163 R CA -0.624 55.478 56.100 0.002 0.000 0.883 163 R CB 2.264 32.566 30.300 0.003 0.000 1.171 163 R HN 0.869 nan 8.270 nan 0.000 0.450 164 G N 1.676 110.478 108.800 0.003 0.000 2.442 164 G HA2 0.188 4.149 3.960 0.001 0.000 0.249 164 G HA3 0.188 4.149 3.960 0.001 0.000 0.249 164 G C -0.524 174.378 174.900 0.004 0.000 1.263 164 G CA -0.251 44.852 45.100 0.004 0.000 0.846 164 G HN 0.430 nan 8.290 nan 0.000 0.555 165 R N 1.604 122.107 120.500 0.004 0.000 2.574 165 R HA 0.547 4.888 4.340 0.001 0.000 0.288 165 R C -0.183 176.119 176.300 0.004 0.000 1.004 165 R CA -0.775 55.328 56.100 0.005 0.000 0.895 165 R CB 1.590 31.893 30.300 0.005 0.000 1.191 165 R HN 0.647 nan 8.270 nan 0.000 0.444 166 A N 4.367 127.189 122.820 0.004 0.000 2.492 166 A HA 0.330 4.650 4.320 0.001 0.000 0.254 166 A C -0.792 176.794 177.584 0.003 0.000 1.091 166 A CA -0.037 52.002 52.037 0.004 0.000 0.768 166 A CB 0.115 19.117 19.000 0.004 0.000 1.028 166 A HN 0.565 nan 8.150 nan 0.000 0.498 167 L N 2.211 123.435 121.223 0.003 0.000 2.543 167 L HA 0.483 4.823 4.340 0.001 0.000 0.265 167 L C -0.907 175.964 176.870 0.002 0.000 0.945 167 L CA -0.018 54.824 54.840 0.003 0.000 0.869 167 L CB 1.706 43.767 42.059 0.003 0.000 1.294 167 L HN 0.771 nan 8.230 nan 0.000 0.405 168 D N 4.826 125.227 120.400 0.002 0.000 2.697 168 D HA -0.232 4.408 4.640 0.001 0.000 0.235 168 D C 0.803 177.104 176.300 0.002 0.000 1.167 168 D CA 1.374 55.376 54.000 0.002 0.000 0.656 168 D CB -0.341 40.460 40.800 0.002 0.000 1.025 168 D HN 0.875 nan 8.370 nan 0.000 0.419 169 R N -3.202 117.299 120.500 0.002 0.000 3.977 169 R HA -0.228 4.112 4.340 0.001 0.000 0.428 169 R C 1.110 177.411 176.300 0.002 0.000 1.079 169 R CA 1.663 57.765 56.100 0.002 0.000 1.269 169 R CB -1.581 28.720 30.300 0.002 0.000 1.856 169 R HN 0.453 nan 8.270 nan 0.000 0.551 170 G N -1.016 107.785 108.800 0.002 0.000 2.938 170 G HA2 0.677 4.637 3.960 0.001 0.000 0.258 170 G HA3 0.677 4.637 3.960 0.001 0.000 0.258 170 G C -0.346 174.556 174.900 0.002 0.000 1.356 170 G CA -0.039 45.063 45.100 0.002 0.000 1.052 170 G HN 0.021 nan 8.290 nan 0.000 0.550 175 S N 5.293 120.994 115.700 0.000 0.000 2.632 175 S HA 0.797 5.267 4.470 0.001 0.000 0.271 175 S C -0.243 174.356 174.600 -0.002 0.000 1.260 175 S CA -0.827 57.372 58.200 -0.000 0.000 1.010 175 S CB 1.612 64.812 63.200 -0.000 0.000 0.965 175 S HN 0.693 nan 8.310 nan 0.000 0.534 176 R N 0.977 121.475 120.500 -0.003 0.000 2.732 176 R HA 0.429 4.769 4.340 0.001 0.000 0.278 176 R C -0.567 175.730 176.300 -0.005 0.000 0.976 176 R CA -0.977 55.120 56.100 -0.005 0.000 0.963 176 R CB 0.639 30.934 30.300 -0.008 0.000 1.150 176 R HN 0.622 nan 8.270 nan 0.000 0.478 177 N N 3.303 121.999 118.700 -0.006 0.000 2.407 177 N HA 0.051 4.792 4.740 0.001 0.000 0.250 177 N C -2.142 173.366 175.510 -0.004 0.000 1.236 177 N CA -0.711 52.336 53.050 -0.004 0.000 0.879 177 N CB 0.117 38.601 38.487 -0.005 0.000 1.088 177 N HN 0.348 nan 8.380 nan 0.000 0.450 178 P HA 0.075 nan 4.420 nan 0.000 0.269 178 P C -0.643 176.658 177.300 0.002 0.000 1.209 178 P CA -0.047 63.054 63.100 0.002 0.000 0.776 178 P CB 0.776 32.479 31.700 0.005 0.000 0.876 179 V N 1.701 121.616 119.914 0.002 0.000 2.638 179 V HA 0.616 4.736 4.120 0.001 0.000 0.306 179 V C 0.084 176.185 176.094 0.011 0.000 1.052 179 V CA -0.843 61.458 62.300 0.002 0.000 0.885 179 V CB 1.852 33.671 31.823 -0.007 0.000 0.999 179 V HN 0.800 nan 8.190 nan 0.000 0.424 180 A N 5.176 128.006 122.820 0.018 0.000 2.325 180 A HA 0.935 5.255 4.320 0.001 0.000 0.333 180 A C -0.967 176.641 177.584 0.039 0.000 1.155 180 A CA -0.580 51.476 52.037 0.031 0.000 0.814 180 A CB 1.003 20.023 19.000 0.033 0.000 1.206 180 A HN 0.799 nan 8.150 nan 0.000 0.482 181 L N 2.728 123.992 121.223 0.070 0.000 2.316 181 L HA 0.407 4.747 4.340 0.001 0.000 0.280 181 L C -1.288 175.695 176.870 0.187 0.000 1.006 181 L CA -0.462 54.439 54.840 0.102 0.000 0.836 181 L CB 1.346 43.453 42.059 0.080 0.000 1.221 181 L HN 0.553 nan 8.230 nan 0.000 0.418 182 I N 4.631 125.268 120.570 0.112 0.000 2.304 182 I HA 0.297 4.467 4.170 0.001 0.000 0.291 182 I C -0.341 175.817 176.117 0.068 0.000 1.018 182 I CA -0.200 61.120 61.300 0.033 0.000 1.260 182 I CB 0.521 38.502 38.000 -0.032 0.000 1.390 182 I HN 0.323 nan 8.210 nan 0.000 0.475 183 Y N 2.817 123.078 120.300 -0.065 0.000 2.545 183 Y HA 0.856 5.407 4.550 0.001 0.000 0.348 183 Y C 0.164 176.011 175.900 -0.089 0.000 1.002 183 Y CA -1.273 56.777 58.100 -0.083 0.000 1.039 183 Y CB 0.769 39.193 38.460 -0.059 0.000 1.271 183 Y HN 0.547 nan 8.280 nan 0.000 0.467 184 T N -0.601 113.911 114.554 -0.070 0.000 2.824 184 T HA 0.637 4.987 4.350 0.001 0.000 0.277 184 T C 0.874 175.598 174.700 0.040 0.000 0.975 184 T CA -0.189 61.845 62.100 -0.109 0.000 0.966 184 T CB 0.883 69.550 68.868 -0.335 0.000 1.054 184 T HN 1.157 nan 8.240 nan 0.000 0.533 185 G N 0.029 108.886 108.800 0.095 0.000 2.518 185 G HA2 0.361 4.321 3.960 0.001 0.000 0.284 185 G HA3 0.361 4.321 3.960 0.001 0.000 0.284 185 G C 0.356 175.326 174.900 0.116 0.000 1.362 185 G CA -0.325 44.843 45.100 0.113 0.000 1.065 185 G HN 0.951 nan 8.290 nan 0.000 0.561 186 V N 0.000 119.970 119.914 0.094 0.000 2.409 186 V HA 0.000 4.120 4.120 0.001 0.000 0.244 186 V CA 0.000 62.345 62.300 0.075 0.000 1.235 186 V CB 0.000 31.856 31.823 0.054 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556