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_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 0.000 176.189 176.117 0.121 0.000 1.063 2 I CA 0.000 61.301 61.300 0.002 0.000 1.566 2 I CB 0.000 37.892 38.000 -0.181 0.000 1.214 3 P HA 0.069 nan 4.420 nan 0.000 0.265 3 P C 0.152 177.595 177.300 0.239 0.000 1.187 3 P CA 0.005 63.181 63.100 0.125 0.000 0.766 3 P CB 0.699 32.450 31.700 0.085 0.000 0.820 4 D N 1.606 122.121 120.400 0.191 0.000 2.190 4 D HA -0.180 4.460 4.640 0.000 0.000 0.200 4 D C 1.067 177.518 176.300 0.251 0.000 0.992 4 D CA 1.516 55.635 54.000 0.198 0.000 0.854 4 D CB -0.356 40.473 40.800 0.048 0.000 0.936 4 D HN 0.568 nan 8.370 nan 0.000 0.462 5 D N -0.035 120.465 120.400 0.167 0.000 2.363 5 D HA -0.078 4.562 4.640 0.000 0.000 0.226 5 D C 0.855 177.237 176.300 0.137 0.000 1.020 5 D CA 0.334 54.413 54.000 0.131 0.000 0.892 5 D CB -0.511 40.336 40.800 0.078 0.000 0.900 5 D HN 0.193 nan 8.370 nan 0.000 0.531 6 E N -0.946 119.355 120.200 0.168 0.000 2.451 6 E HA 0.152 4.502 4.350 0.000 0.000 0.194 6 E C -0.647 175.972 176.600 0.031 0.000 1.027 6 E CA -0.320 56.145 56.400 0.107 0.000 0.914 6 E CB 0.166 29.944 29.700 0.130 0.000 1.054 6 E HN 0.221 nan 8.360 nan 0.000 0.461 7 F N 1.203 121.211 119.950 0.097 0.000 2.444 7 F HA 0.276 4.802 4.527 -0.000 0.000 0.342 7 F C 0.261 176.093 175.800 0.054 0.000 1.121 7 F CA -1.114 56.931 58.000 0.074 0.000 0.997 7 F CB 0.973 39.986 39.000 0.021 0.000 1.130 7 F HN -0.134 nan 8.300 nan 0.000 0.454 8 I N 4.465 125.142 120.570 0.178 0.000 2.396 8 I HA 0.147 4.318 4.170 0.000 0.000 0.289 8 I C 0.229 176.424 176.117 0.130 0.000 1.056 8 I CA -0.393 60.976 61.300 0.116 0.000 1.365 8 I CB 0.501 38.542 38.000 0.068 0.000 1.407 8 I HN 0.528 nan 8.210 nan 0.000 0.509 9 K N 5.030 125.487 120.400 0.096 0.000 2.098 9 K HA 0.328 4.648 4.320 0.000 0.000 0.258 9 K C -0.016 176.614 176.600 0.050 0.000 0.973 9 K CA -0.796 55.535 56.287 0.073 0.000 0.898 9 K CB 1.641 34.173 32.500 0.053 0.000 1.057 9 K HN 0.468 nan 8.250 nan 0.000 0.447 10 N N 1.926 120.650 118.700 0.040 0.000 2.284 10 N HA 0.243 4.983 4.740 0.000 0.000 0.300 10 N C -2.276 173.247 175.510 0.022 0.000 1.047 10 N CA -2.009 51.059 53.050 0.030 0.000 0.821 10 N CB 1.800 40.305 38.487 0.030 0.000 1.337 10 N HN 0.136 nan 8.380 nan 0.000 0.482 11 P HA -0.099 nan 4.420 nan 0.000 0.216 11 P C 0.944 178.251 177.300 0.010 0.000 1.150 11 P CA 1.360 64.468 63.100 0.013 0.000 0.837 11 P CB 0.229 31.936 31.700 0.011 0.000 0.786 12 S N -2.398 113.309 115.700 0.011 0.000 2.593 12 S HA 0.116 4.586 4.470 0.000 0.000 0.217 12 S C 0.583 175.188 174.600 0.009 0.000 0.966 12 S CA -0.199 58.007 58.200 0.009 0.000 0.914 12 S CB -0.540 62.665 63.200 0.010 0.000 0.776 12 S HN -0.133 nan 8.310 nan 0.000 0.523 13 V N 4.469 124.390 119.914 0.011 0.000 2.378 13 V HA 0.456 4.576 4.120 0.000 0.000 0.288 13 V C -2.257 173.838 176.094 0.003 0.000 1.016 13 V CA -2.096 60.210 62.300 0.010 0.000 0.840 13 V CB 1.363 33.197 31.823 0.018 0.000 0.994 13 V HN 0.238 nan 8.190 nan 0.000 0.431 14 P HA 0.532 nan 4.420 nan 0.000 0.274 14 P C 0.218 177.499 177.300 -0.032 0.000 1.237 14 P CA 0.564 63.654 63.100 -0.016 0.000 0.793 14 P CB 1.246 32.936 31.700 -0.017 0.000 0.977 15 G N 0.904 109.674 108.800 -0.050 0.000 2.462 15 G HA2 0.004 3.964 3.960 0.000 0.000 0.685 15 G HA3 0.004 3.964 3.960 0.000 0.000 0.685 15 G C -3.228 171.606 174.900 -0.109 0.000 1.295 15 G CA -0.817 44.225 45.100 -0.097 0.000 0.941 15 G HN 0.588 nan 8.290 nan 0.000 0.554 16 P HA 0.386 nan 4.420 nan 0.000 0.276 16 P C 0.251 177.386 177.300 -0.276 0.000 1.244 16 P CA 0.076 62.931 63.100 -0.408 0.000 0.801 16 P CB 0.644 31.755 31.700 -0.981 0.000 1.006 17 T N 1.215 115.618 114.554 -0.252 0.000 2.928 17 T HA 0.273 4.624 4.350 0.000 0.000 0.305 17 T C 0.913 175.518 174.700 -0.158 0.000 1.035 17 T CA 0.176 62.180 62.100 -0.161 0.000 1.145 17 T CB 0.066 68.857 68.868 -0.127 0.000 0.963 17 T HN 0.583 nan 8.240 nan 0.000 0.545 21 V N 1.321 121.211 119.914 -0.040 0.000 2.407 21 V HA -0.098 4.022 4.120 0.000 0.000 0.245 21 V C 2.049 178.112 176.094 -0.052 0.000 1.041 21 V CA 1.910 64.184 62.300 -0.044 0.000 1.040 21 V CB -0.328 31.469 31.823 -0.043 0.000 0.671 21 V HN 0.157 nan 8.190 nan 0.000 0.455 22 R N -0.717 119.748 120.500 -0.058 0.000 2.120 22 R HA -0.195 4.145 4.340 0.000 0.000 0.234 22 R C 2.412 178.684 176.300 -0.045 0.000 1.123 22 R CA 1.655 57.721 56.100 -0.057 0.000 0.975 22 R CB -0.907 29.353 30.300 -0.068 0.000 0.866 22 R HN 0.589 nan 8.270 nan 0.000 0.446 23 C N 0.755 120.032 119.300 -0.040 0.000 2.432 23 C HA -0.076 4.384 4.460 0.000 0.000 0.277 23 C C 2.492 177.452 174.990 -0.049 0.000 1.249 23 C CA 0.605 59.602 59.018 -0.035 0.000 1.725 23 C CB -0.922 26.802 27.740 -0.028 0.000 2.028 23 C HN 0.457 nan 8.230 nan 0.000 0.477 24 L N 1.146 122.335 121.223 -0.058 0.000 2.093 24 L HA 0.212 4.552 4.340 0.000 0.000 0.208 24 L C 1.361 178.169 176.870 -0.105 0.000 1.085 24 L CA 1.374 56.165 54.840 -0.082 0.000 0.755 24 L CB -0.823 41.188 42.059 -0.080 0.000 0.904 24 L HN 0.355 nan 8.230 nan 0.000 0.435 28 L N 1.661 122.788 121.223 -0.159 0.000 2.131 28 L HA 0.053 4.394 4.340 0.000 0.000 0.206 28 L C 2.724 179.524 176.870 -0.118 0.000 1.087 28 L CA 1.803 56.510 54.840 -0.221 0.000 0.767 28 L CB -0.467 41.354 42.059 -0.396 0.000 0.917 28 L HN 0.471 nan 8.230 nan 0.000 0.441 29 A N -0.474 122.296 122.820 -0.083 0.000 1.968 29 A HA -0.135 4.185 4.320 0.000 0.000 0.217 29 A C 0.871 178.439 177.584 -0.027 0.000 1.169 29 A CA 0.439 52.450 52.037 -0.042 0.000 0.638 29 A CB -0.229 18.751 19.000 -0.034 0.000 0.812 29 A HN 0.521 nan 8.150 nan 0.000 0.446 30 E N -1.021 119.160 120.200 -0.032 0.000 2.240 30 E HA -0.144 4.206 4.350 0.000 0.000 0.194 30 E C -2.318 174.276 176.600 -0.009 0.000 1.385 30 E CA 0.185 56.574 56.400 -0.019 0.000 0.686 30 E CB -1.834 27.858 29.700 -0.013 0.000 1.125 30 E HN 0.467 nan 8.360 nan 0.000 0.359 31 P HA 0.114 nan 4.420 nan 0.000 0.264 31 P C 0.274 177.574 177.300 -0.001 0.000 1.193 31 P CA 0.319 63.416 63.100 -0.004 0.000 0.763 31 P CB 0.986 32.682 31.700 -0.006 0.000 0.810 32 G N 1.878 110.680 108.800 0.004 0.000 2.448 32 G HA2 0.240 4.200 3.960 0.000 0.000 0.324 32 G HA3 0.240 4.200 3.960 0.000 0.000 0.324 32 G C 0.363 175.266 174.900 0.005 0.000 1.203 32 G CA -0.720 44.383 45.100 0.005 0.000 0.954 32 G HN 0.273 nan 8.290 nan 0.000 0.480 33 K N 0.330 120.732 120.400 0.004 0.000 2.360 33 K HA -0.065 4.255 4.320 0.000 0.000 0.201 33 K C 0.772 177.376 176.600 0.006 0.000 1.046 33 K CA 0.792 57.081 56.287 0.003 0.000 0.945 33 K CB 0.202 32.703 32.500 0.002 0.000 0.750 33 K HN 0.300 nan 8.250 nan 0.000 0.464 34 N N 0.806 119.512 118.700 0.010 0.000 2.204 34 N HA 0.035 4.775 4.740 0.000 0.000 0.219 34 N C -0.741 174.781 175.510 0.021 0.000 1.151 34 N CA 0.176 53.235 53.050 0.014 0.000 0.867 34 N CB 0.522 39.018 38.487 0.014 0.000 1.043 34 N HN 0.062 nan 8.380 nan 0.000 0.516 35 D N 0.244 120.656 120.400 0.020 0.000 2.264 35 D HA 0.231 4.871 4.640 0.000 0.000 0.249 35 D C 0.001 176.325 176.300 0.039 0.000 1.070 35 D CA -0.133 53.884 54.000 0.029 0.000 0.912 35 D CB 2.320 43.135 40.800 0.024 0.000 1.193 35 D HN -0.252 nan 8.370 nan 0.000 0.427 36 V N 1.402 121.353 119.914 0.061 0.000 2.384 36 V HA 0.657 4.777 4.120 0.000 0.000 0.287 36 V C 0.141 176.301 176.094 0.109 0.000 1.020 36 V CA -0.624 61.739 62.300 0.103 0.000 0.850 36 V CB 1.205 33.113 31.823 0.141 0.000 0.987 36 V HN 0.676 nan 8.190 nan 0.000 0.436 37 A N 4.326 127.216 122.820 0.117 0.000 2.384 37 A HA 0.927 5.248 4.320 0.000 0.000 0.312 37 A C -1.013 176.670 177.584 0.164 0.000 1.113 37 A CA -0.731 51.368 52.037 0.102 0.000 0.779 37 A CB 2.176 21.208 19.000 0.052 0.000 1.307 37 A HN 0.899 nan 8.150 nan 0.000 0.436 38 V N 1.077 121.063 119.914 0.120 0.000 2.588 38 V HA 0.590 4.710 4.120 0.000 0.000 0.304 38 V C -1.687 174.450 176.094 0.071 0.000 1.042 38 V CA -0.492 61.888 62.300 0.132 0.000 0.877 38 V CB 1.838 33.717 31.823 0.093 0.000 0.996 38 V HN 0.949 nan 8.190 nan 0.000 0.425 39 D N 5.207 125.648 120.400 0.069 0.000 2.472 39 D HA 0.334 4.974 4.640 0.000 0.000 0.234 39 D C -0.505 175.816 176.300 0.036 0.000 1.088 39 D CA -0.124 53.899 54.000 0.038 0.000 0.882 39 D CB 1.508 42.327 40.800 0.031 0.000 1.037 39 D HN 0.346 nan 8.370 nan 0.000 0.520 40 V N 3.589 123.517 119.914 0.023 0.000 2.415 40 V HA 0.499 4.619 4.120 0.000 0.000 0.267 40 V C 1.254 177.355 176.094 0.011 0.000 1.042 40 V CA 0.304 62.615 62.300 0.018 0.000 1.000 40 V CB 0.529 32.357 31.823 0.008 0.000 1.015 40 V HN 0.863 nan 8.190 nan 0.000 0.478 41 G N 3.928 112.737 108.800 0.014 0.000 2.643 41 G HA2 -0.208 3.752 3.960 0.000 0.000 0.280 41 G HA3 -0.208 3.752 3.960 0.000 0.000 0.280 41 G C 0.595 175.499 174.900 0.006 0.000 1.120 41 G CA -0.054 45.051 45.100 0.009 0.000 1.165 41 G HN 1.336 nan 8.290 nan 0.000 0.540 42 C N 0.087 119.395 119.300 0.014 0.000 2.432 42 C HA 0.454 4.915 4.460 0.000 0.000 0.282 42 C C 2.830 177.824 174.990 0.007 0.000 1.388 42 C CA 0.822 59.849 59.018 0.014 0.000 1.777 42 C CB -1.267 26.490 27.740 0.028 0.000 1.882 42 C HN 2.538 nan 8.230 nan 0.000 0.520 43 G N 1.408 110.212 108.800 0.007 0.000 2.660 43 G HA2 -0.389 3.571 3.960 0.000 0.000 0.321 43 G HA3 -0.389 3.571 3.960 0.000 0.000 0.321 43 G C 0.915 175.825 174.900 0.017 0.000 1.246 43 G CA 1.542 46.643 45.100 0.003 0.000 1.000 43 G HN 0.528 nan 8.290 nan 0.000 0.550 44 T N 1.464 116.021 114.554 0.005 0.000 2.995 44 T HA 0.340 4.690 4.350 0.000 0.000 0.269 44 T C 2.074 176.845 174.700 0.119 0.000 1.091 44 T CA 2.242 64.371 62.100 0.048 0.000 1.128 44 T CB -0.326 68.547 68.868 0.008 0.000 0.891 44 T HN 2.396 nan 8.240 nan 0.000 0.492 45 G N 0.139 108.978 108.800 0.065 0.000 2.168 45 G HA2 -0.154 3.806 3.960 0.000 0.000 0.197 45 G HA3 -0.154 3.806 3.960 0.000 0.000 0.197 45 G C 1.050 176.043 174.900 0.154 0.000 0.997 45 G CA 0.171 45.356 45.100 0.141 0.000 0.658 45 G HN 0.588 nan 8.290 nan 0.000 0.513 46 G N 0.263 108.964 108.800 -0.165 0.000 2.476 46 G HA2 -0.069 3.891 3.960 0.000 0.000 0.218 46 G HA3 -0.069 3.891 3.960 0.000 0.000 0.218 46 G C 1.749 176.598 174.900 -0.085 0.000 1.164 46 G CA 2.370 47.230 45.100 -0.400 0.000 0.768 46 G HN 1.005 nan 8.290 nan 0.000 0.560 47 V N 0.342 120.221 119.914 -0.057 0.000 2.446 47 V HA -0.087 4.034 4.120 0.000 0.000 0.244 47 V C 3.076 179.179 176.094 0.015 0.000 1.039 47 V CA 2.086 64.373 62.300 -0.021 0.000 1.045 47 V CB -0.672 31.134 31.823 -0.029 0.000 0.681 47 V HN 0.359 nan 8.190 nan 0.000 0.459 48 T N 0.754 115.327 114.554 0.030 0.000 2.720 48 T HA -0.183 4.167 4.350 0.000 0.000 0.268 48 T C 1.907 176.632 174.700 0.043 0.000 1.037 48 T CA 1.621 63.742 62.100 0.036 0.000 1.144 48 T CB -0.315 68.578 68.868 0.042 0.000 0.864 48 T HN 0.180 nan 8.240 nan 0.000 0.444 49 L N 1.049 122.321 121.223 0.083 0.000 2.046 49 L HA -0.067 4.273 4.340 0.000 0.000 0.208 49 L C 2.664 179.550 176.870 0.027 0.000 1.077 49 L CA 1.527 56.400 54.840 0.055 0.000 0.747 49 L CB -0.525 41.573 42.059 0.065 0.000 0.896 49 L HN 0.142 nan 8.230 nan 0.000 0.432 50 E N -0.413 119.813 120.200 0.043 0.000 2.072 50 E HA -0.170 4.180 4.350 0.000 0.000 0.191 50 E C 2.387 178.990 176.600 0.006 0.000 0.985 50 E CA 1.119 57.530 56.400 0.019 0.000 0.801 50 E CB -0.407 29.304 29.700 0.017 0.000 0.750 50 E HN 0.451 nan 8.360 nan 0.000 0.452 51 L N 0.583 121.810 121.223 0.006 0.000 2.093 51 L HA -0.114 4.227 4.340 0.000 0.000 0.208 51 L C 2.554 179.421 176.870 -0.005 0.000 1.085 51 L CA 0.923 55.764 54.840 0.001 0.000 0.755 51 L CB -0.554 41.507 42.059 0.004 0.000 0.904 51 L HN 0.056 nan 8.230 nan 0.000 0.435 52 A N 0.438 123.255 122.820 -0.005 0.000 1.892 52 A HA -0.205 4.115 4.320 0.000 0.000 0.218 52 A C 2.201 179.777 177.584 -0.013 0.000 1.188 52 A CA 1.999 54.027 52.037 -0.014 0.000 0.631 52 A CB -1.252 17.742 19.000 -0.010 0.000 0.822 52 A HN 0.458 nan 8.150 nan 0.000 0.447 53 G N -1.997 106.797 108.800 -0.009 0.000 3.026 53 G HA2 0.173 4.133 3.960 0.000 0.000 0.208 53 G HA3 0.173 4.133 3.960 0.000 0.000 0.208 53 G C 1.341 176.237 174.900 -0.007 0.000 1.169 53 G CA 0.415 45.510 45.100 -0.008 0.000 0.788 53 G HN 0.564 nan 8.290 nan 0.000 0.533 54 R N -1.062 119.434 120.500 -0.007 0.000 2.507 54 R HA 0.228 4.568 4.340 0.000 0.000 0.230 54 R C 0.560 176.858 176.300 -0.004 0.000 0.897 54 R CA 0.199 56.296 56.100 -0.005 0.000 1.006 54 R CB 0.869 31.166 30.300 -0.005 0.000 1.341 54 R HN 0.306 nan 8.270 nan 0.000 0.604 55 V N -1.773 118.137 119.914 -0.006 0.000 3.234 55 V HA 0.419 4.539 4.120 0.000 0.000 0.317 55 V C 1.006 177.095 176.094 -0.009 0.000 1.147 55 V CA -0.880 61.418 62.300 -0.003 0.000 1.037 55 V CB 2.049 33.874 31.823 0.003 0.000 1.148 55 V HN -0.024 nan 8.190 nan 0.000 0.455 56 R N -0.006 120.491 120.500 -0.004 0.000 2.055 56 R HA 0.199 4.539 4.340 0.000 0.000 0.226 56 R C 0.887 177.167 176.300 -0.033 0.000 1.135 56 R CA 0.913 57.007 56.100 -0.010 0.000 0.959 56 R CB 0.157 30.459 30.300 0.005 0.000 0.854 56 R HN 0.800 nan 8.270 nan 0.000 0.431 57 R N -0.126 120.350 120.500 -0.039 0.000 2.604 57 R HA 0.348 4.688 4.340 0.000 0.000 0.281 57 R C -2.012 174.204 176.300 -0.141 0.000 1.020 57 R CA -0.589 55.437 56.100 -0.123 0.000 0.899 57 R CB 2.162 32.383 30.300 -0.132 0.000 1.205 57 R HN -0.020 nan 8.270 nan 0.000 0.450 58 V N 4.956 124.731 119.914 -0.231 0.000 2.540 58 V HA 0.495 4.615 4.120 0.000 0.000 0.302 58 V C -1.109 174.799 176.094 -0.311 0.000 1.035 58 V CA -0.690 61.519 62.300 -0.151 0.000 0.873 58 V CB 1.696 33.478 31.823 -0.068 0.000 0.992 58 V HN 0.686 nan 8.190 nan 0.000 0.428 59 Y N 2.647 122.952 120.300 0.008 0.000 2.402 59 Y HA 0.683 5.233 4.550 0.000 0.000 0.332 59 Y C 0.503 176.408 175.900 0.008 0.000 0.960 59 Y CA -0.472 57.633 58.100 0.008 0.000 1.228 59 Y CB 1.677 40.141 38.460 0.007 0.000 1.120 59 Y HN 0.711 nan 8.280 nan 0.000 0.491 60 A N 5.763 128.641 122.820 0.097 0.000 2.249 60 A HA 0.741 5.061 4.320 0.000 0.000 0.314 60 A C -0.560 177.067 177.584 0.072 0.000 1.290 60 A CA -0.490 51.589 52.037 0.069 0.000 0.893 60 A CB -0.002 19.021 19.000 0.038 0.000 1.165 60 A HN 0.787 nan 8.150 nan 0.000 0.530 61 I N 1.885 122.493 120.570 0.063 0.000 2.562 61 I HA 0.513 4.684 4.170 0.000 0.000 0.301 61 I C -0.569 175.568 176.117 0.034 0.000 1.003 61 I CA -0.479 60.851 61.300 0.050 0.000 1.127 61 I CB 2.043 40.070 38.000 0.045 0.000 1.304 61 I HN 0.580 nan 8.210 nan 0.000 0.446 62 D N 3.484 123.901 120.400 0.029 0.000 2.787 62 D HA 0.208 4.848 4.640 0.000 0.000 0.215 62 D C 0.252 176.564 176.300 0.019 0.000 1.246 62 D CA -0.531 53.482 54.000 0.022 0.000 0.798 62 D CB 2.097 42.910 40.800 0.022 0.000 1.649 62 D HN 0.446 nan 8.370 nan 0.000 0.507 63 R N 1.117 121.626 120.500 0.015 0.000 2.073 63 R HA -0.046 4.294 4.340 0.000 0.000 0.234 63 R C 1.103 177.412 176.300 0.014 0.000 1.134 63 R CA 0.658 56.766 56.100 0.013 0.000 0.952 63 R CB -0.130 30.176 30.300 0.011 0.000 0.850 63 R HN 0.370 nan 8.270 nan 0.000 0.433 64 N N 1.925 120.633 118.700 0.013 0.000 2.416 64 N HA 0.004 4.744 4.740 0.000 0.000 0.265 64 N C -1.780 173.740 175.510 0.016 0.000 1.195 64 N CA -1.239 51.819 53.050 0.013 0.000 0.943 64 N CB 1.122 39.616 38.487 0.013 0.000 1.115 64 N HN -0.018 nan 8.380 nan 0.000 0.481 65 P HA -0.147 nan 4.420 nan 0.000 0.220 65 P C 0.452 177.763 177.300 0.018 0.000 1.148 65 P CA 1.146 64.256 63.100 0.016 0.000 0.803 65 P CB 0.353 32.062 31.700 0.014 0.000 0.782 66 E N -0.159 120.051 120.200 0.017 0.000 2.274 66 E HA -0.029 4.322 4.350 0.000 0.000 0.194 66 E C 2.061 178.675 176.600 0.023 0.000 0.996 66 E CA 0.903 57.314 56.400 0.019 0.000 0.840 66 E CB -0.394 29.316 29.700 0.017 0.000 0.772 66 E HN 0.242 nan 8.360 nan 0.000 0.491 67 A N 1.270 124.103 122.820 0.023 0.000 1.898 67 A HA -0.076 4.244 4.320 0.000 0.000 0.214 67 A C 2.132 179.734 177.584 0.031 0.000 1.183 67 A CA 0.523 52.576 52.037 0.026 0.000 0.622 67 A CB -0.231 18.781 19.000 0.021 0.000 0.824 67 A HN 0.082 nan 8.150 nan 0.000 0.444 68 I N 0.136 120.723 120.570 0.027 0.000 2.226 68 I HA -0.176 3.994 4.170 0.000 0.000 0.245 68 I C 2.739 178.873 176.117 0.029 0.000 1.100 68 I CA 1.931 63.248 61.300 0.028 0.000 1.374 68 I CB -1.277 36.739 38.000 0.025 0.000 1.057 68 I HN 0.413 nan 8.210 nan 0.000 0.413 69 S N 0.191 115.907 115.700 0.027 0.000 2.368 69 S HA -0.161 4.309 4.470 0.000 0.000 0.225 69 S C 2.056 176.676 174.600 0.033 0.000 1.030 69 S CA 2.205 60.420 58.200 0.026 0.000 0.999 69 S CB -0.192 63.020 63.200 0.021 0.000 0.844 69 S HN 0.488 nan 8.310 nan 0.000 0.459 70 T N 0.980 115.558 114.554 0.041 0.000 2.857 70 T HA -0.039 4.311 4.350 0.000 0.000 0.266 70 T C 1.923 176.669 174.700 0.076 0.000 1.048 70 T CA 1.730 63.864 62.100 0.057 0.000 1.139 70 T CB -0.814 68.092 68.868 0.063 0.000 0.874 70 T HN 0.450 nan 8.240 nan 0.000 0.455 71 T N 1.361 115.957 114.554 0.071 0.000 2.788 71 T HA -0.026 4.324 4.350 0.000 0.000 0.268 71 T C 1.091 175.828 174.700 0.062 0.000 1.044 71 T CA 0.908 63.057 62.100 0.082 0.000 1.139 71 T CB -0.139 68.767 68.868 0.063 0.000 0.867 71 T HN 0.407 nan 8.240 nan 0.000 0.454 75 L N 2.248 123.500 121.223 0.049 0.000 1.994 75 L HA -0.097 4.243 4.340 0.000 0.000 0.208 75 L C 2.390 179.281 176.870 0.034 0.000 1.071 75 L CA 1.490 56.354 54.840 0.040 0.000 0.745 75 L CB -0.322 41.752 42.059 0.024 0.000 0.892 75 L HN 0.131 nan 8.230 nan 0.000 0.431 76 Q N -0.024 119.782 119.800 0.010 0.000 2.077 76 Q HA -0.260 4.080 4.340 0.000 0.000 0.206 76 Q C 2.319 178.293 176.000 -0.044 0.000 0.989 76 Q CA 1.709 57.505 55.803 -0.013 0.000 0.853 76 Q CB -0.438 28.291 28.738 -0.016 0.000 0.907 76 Q HN 0.473 nan 8.270 nan 0.000 0.418 77 R N -0.235 120.223 120.500 -0.070 0.000 2.127 77 R HA -0.113 4.227 4.340 0.000 0.000 0.238 77 R C 1.453 177.556 176.300 -0.328 0.000 1.134 77 R CA 0.952 56.938 56.100 -0.189 0.000 0.975 77 R CB -0.074 30.093 30.300 -0.221 0.000 0.865 77 R HN 0.432 nan 8.270 nan 0.000 0.447 78 H N -1.154 117.854 119.070 -0.103 0.000 2.505 78 H HA 0.140 4.696 4.556 0.000 0.000 0.289 78 H C 0.782 176.068 175.328 -0.069 0.000 1.052 78 H CA 0.550 56.536 56.048 -0.103 0.000 1.156 78 H CB 0.835 30.508 29.762 -0.148 0.000 1.507 78 H HN 0.401 nan 8.280 nan 0.000 0.548 79 G N 1.621 110.421 108.800 0.001 0.000 2.283 79 G HA2 -0.280 3.680 3.960 0.000 0.000 0.280 79 G HA3 -0.280 3.680 3.960 0.000 0.000 0.280 79 G C 0.017 174.922 174.900 0.008 0.000 1.029 79 G CA 0.515 45.612 45.100 -0.004 0.000 0.840 79 G HN 0.294 nan 8.290 nan 0.000 0.505 80 L N -2.272 118.961 121.223 0.017 0.000 2.235 80 L HA 0.874 5.214 4.340 0.000 0.000 0.260 80 L C 1.510 178.380 176.870 -0.000 0.000 1.025 80 L CA -0.374 54.471 54.840 0.008 0.000 0.836 80 L CB 1.859 43.925 42.059 0.012 0.000 1.395 80 L HN 0.818 nan 8.230 nan 0.000 0.443 81 G N -0.111 108.683 108.800 -0.010 0.000 2.205 81 G HA2 -0.220 3.740 3.960 0.000 0.000 0.180 81 G HA3 -0.220 3.740 3.960 0.000 0.000 0.180 81 G C 0.497 175.381 174.900 -0.028 0.000 1.004 81 G CA 0.231 45.321 45.100 -0.017 0.000 0.670 81 G HN 0.764 nan 8.290 nan 0.000 0.496 82 D N 1.675 122.059 120.400 -0.027 0.000 2.317 82 D HA -0.021 4.619 4.640 0.000 0.000 0.211 82 D C 1.450 177.722 176.300 -0.046 0.000 0.966 82 D CA 1.205 55.187 54.000 -0.031 0.000 0.876 82 D CB -0.440 40.346 40.800 -0.022 0.000 0.927 82 D HN 0.517 nan 8.370 nan 0.000 0.519 83 N N 0.536 119.202 118.700 -0.058 0.000 2.204 83 N HA 0.036 4.776 4.740 0.000 0.000 0.219 83 N C -0.612 174.817 175.510 -0.135 0.000 1.151 83 N CA -0.310 52.689 53.050 -0.086 0.000 0.867 83 N CB 0.685 39.132 38.487 -0.067 0.000 1.043 83 N HN -0.032 nan 8.380 nan 0.000 0.516 84 V N 1.141 120.987 119.914 -0.113 0.000 2.384 84 V HA 0.344 4.464 4.120 0.000 0.000 0.287 84 V C -0.148 175.866 176.094 -0.133 0.000 1.020 84 V CA -0.453 61.769 62.300 -0.130 0.000 0.850 84 V CB 1.455 33.239 31.823 -0.065 0.000 0.987 84 V HN 0.100 nan 8.190 nan 0.000 0.436 85 T N 7.059 121.489 114.554 -0.207 0.000 2.853 85 T HA 0.548 4.898 4.350 0.000 0.000 0.317 85 T C 0.111 174.802 174.700 -0.015 0.000 1.059 85 T CA -0.157 61.871 62.100 -0.120 0.000 0.954 85 T CB 0.307 69.068 68.868 -0.180 0.000 0.994 85 T HN 0.310 nan 8.240 nan 0.000 0.479 89 G N 2.788 111.600 108.800 0.020 0.000 2.359 89 G HA2 0.089 4.049 3.960 0.000 0.000 0.314 89 G HA3 0.089 4.049 3.960 0.000 0.000 0.314 89 G C -1.593 173.316 174.900 0.015 0.000 1.364 89 G CA -0.574 44.536 45.100 0.016 0.000 0.978 89 G HN 0.520 nan 8.290 nan 0.000 0.615 90 D N 0.206 120.613 120.400 0.011 0.000 2.389 90 D HA 0.564 5.204 4.640 0.000 0.000 0.247 90 D C 1.593 177.898 176.300 0.009 0.000 1.128 90 D CA 1.049 55.055 54.000 0.009 0.000 0.884 90 D CB 1.449 42.254 40.800 0.008 0.000 1.194 90 D HN 0.897 nan 8.370 nan 0.000 0.441 91 A N 5.304 128.130 122.820 0.008 0.000 1.903 91 A HA -0.159 4.161 4.320 0.000 0.000 0.219 91 A C -0.537 177.048 177.584 0.001 0.000 1.191 91 A CA 1.463 53.504 52.037 0.007 0.000 0.638 91 A CB -1.530 17.473 19.000 0.006 0.000 0.823 91 A HN 0.616 nan 8.150 nan 0.000 0.451 92 P HA -0.195 nan 4.420 nan 0.000 0.215 92 P C 1.307 178.604 177.300 -0.005 0.000 1.157 92 P CA 1.772 64.871 63.100 -0.002 0.000 0.868 92 P CB -0.149 31.551 31.700 0.001 0.000 0.788 93 E N 0.228 120.427 120.200 -0.002 0.000 2.110 93 E HA -0.164 4.187 4.350 0.000 0.000 0.193 93 E C 1.911 178.506 176.600 -0.008 0.000 0.988 93 E CA 1.746 58.144 56.400 -0.004 0.000 0.804 93 E CB -1.604 28.096 29.700 0.000 0.000 0.745 93 E HN 0.134 nan 8.360 nan 0.000 0.458 94 A N 1.136 123.953 122.820 -0.005 0.000 1.897 94 A HA 0.016 4.336 4.320 0.000 0.000 0.215 94 A C 2.336 179.900 177.584 -0.033 0.000 1.181 94 A CA 1.203 53.235 52.037 -0.007 0.000 0.620 94 A CB -0.780 18.227 19.000 0.010 0.000 0.821 94 A HN 0.290 nan 8.150 nan 0.000 0.443 95 L N -0.700 120.504 121.223 -0.031 0.000 2.127 95 L HA -0.261 4.079 4.340 0.000 0.000 0.211 95 L C 2.455 179.285 176.870 -0.067 0.000 1.089 95 L CA 1.085 55.893 54.840 -0.052 0.000 0.757 95 L CB -0.498 41.542 42.059 -0.031 0.000 0.899 95 L HN 0.488 nan 8.230 nan 0.000 0.434 96 C N -0.353 118.920 119.300 -0.046 0.000 2.456 96 C HA -0.091 4.369 4.460 0.000 0.000 0.279 96 C C 2.473 177.429 174.990 -0.056 0.000 1.427 96 C CA 0.528 59.520 59.018 -0.044 0.000 1.778 96 C CB -0.783 26.941 27.740 -0.025 0.000 1.842 96 C HN 0.422 nan 8.230 nan 0.000 0.531 97 K N 0.763 121.123 120.400 -0.066 0.000 2.400 97 K HA 0.166 4.486 4.320 0.000 0.000 0.194 97 K C 0.701 177.226 176.600 -0.125 0.000 1.033 97 K CA 0.331 56.578 56.287 -0.067 0.000 1.021 97 K CB 0.064 32.541 32.500 -0.037 0.000 0.808 97 K HN 0.641 nan 8.250 nan 0.000 0.505 98 I N -0.645 119.793 120.570 -0.220 0.000 2.677 98 I HA 0.360 4.531 4.170 0.000 0.000 0.305 98 I C -2.383 173.554 176.117 -0.300 0.000 0.988 98 I CA -2.587 58.450 61.300 -0.437 0.000 1.260 98 I CB 0.825 38.328 38.000 -0.829 0.000 1.410 98 I HN -0.220 nan 8.210 nan 0.000 0.523 99 P HA 0.144 nan 4.420 nan 0.000 0.293 99 P C -0.970 176.266 177.300 -0.108 0.000 1.298 99 P CA -0.218 62.807 63.100 -0.125 0.000 0.757 99 P CB 0.338 32.013 31.700 -0.041 0.000 1.262 100 D N -0.478 119.897 120.400 -0.041 0.000 2.382 100 D HA 0.241 4.881 4.640 0.000 0.000 0.240 100 D C 0.370 176.671 176.300 0.002 0.000 1.146 100 D CA 0.304 54.293 54.000 -0.019 0.000 0.897 100 D CB 0.161 40.962 40.800 0.002 0.000 1.197 100 D HN 0.260 nan 8.370 nan 0.000 0.432 101 I N -2.180 118.397 120.570 0.011 0.000 2.693 101 I HA 0.407 4.577 4.170 0.000 0.000 0.303 101 I C 0.061 176.202 176.117 0.039 0.000 1.025 101 I CA -0.764 60.557 61.300 0.035 0.000 1.086 101 I CB 2.196 40.214 38.000 0.030 0.000 1.268 101 I HN 0.030 nan 8.210 nan 0.000 0.440 102 D N 3.478 123.905 120.400 0.045 0.000 2.324 102 D HA 0.337 4.977 4.640 0.000 0.000 0.212 102 D C 0.341 176.660 176.300 0.033 0.000 0.984 102 D CA 1.179 55.202 54.000 0.039 0.000 0.885 102 D CB 1.200 42.023 40.800 0.037 0.000 0.996 102 D HN 0.426 nan 8.370 nan 0.000 0.505 103 I N 0.567 121.157 120.570 0.033 0.000 2.582 103 I HA 0.460 4.631 4.170 0.000 0.000 0.292 103 I C -1.032 175.097 176.117 0.020 0.000 1.066 103 I CA -0.889 60.423 61.300 0.021 0.000 1.053 103 I CB 2.518 40.529 38.000 0.018 0.000 1.241 103 I HN -0.235 nan 8.210 nan 0.000 0.421 104 A N 5.947 128.768 122.820 0.001 0.000 2.357 104 A HA 0.767 5.088 4.320 0.000 0.000 0.295 104 A C -1.175 176.400 177.584 -0.014 0.000 1.121 104 A CA -0.483 51.552 52.037 -0.004 0.000 0.742 104 A CB 1.331 20.320 19.000 -0.018 0.000 1.181 104 A HN 0.394 nan 8.150 nan 0.000 0.454 105 V N 3.296 123.208 119.914 -0.004 0.000 2.384 105 V HA 0.355 4.476 4.120 0.000 0.000 0.287 105 V C -0.245 175.844 176.094 -0.008 0.000 1.020 105 V CA -0.509 61.785 62.300 -0.010 0.000 0.850 105 V CB 1.623 33.441 31.823 -0.008 0.000 0.987 105 V HN 0.619 nan 8.190 nan 0.000 0.436 106 V N 4.638 124.543 119.914 -0.014 0.000 2.304 106 V HA 0.369 4.489 4.120 0.000 0.000 0.269 106 V C 1.285 177.373 176.094 -0.011 0.000 1.036 106 V CA 0.282 62.575 62.300 -0.012 0.000 0.840 106 V CB 0.869 32.682 31.823 -0.017 0.000 1.036 106 V HN 0.978 nan 8.190 nan 0.000 0.466 107 G N 3.157 111.951 108.800 -0.009 0.000 2.777 107 G HA2 0.472 4.432 3.960 0.000 0.000 0.211 107 G HA3 0.472 4.432 3.960 0.000 0.000 0.211 107 G C 0.553 175.447 174.900 -0.011 0.000 1.149 107 G CA 0.568 45.660 45.100 -0.014 0.000 0.785 107 G HN 0.954 nan 8.290 nan 0.000 0.536 108 G N -0.897 107.900 108.800 -0.006 0.000 2.752 108 G HA2 0.442 4.402 3.960 0.000 0.000 0.298 108 G HA3 0.442 4.402 3.960 0.000 0.000 0.298 108 G C 0.143 175.043 174.900 0.001 0.000 1.434 108 G CA 0.583 45.681 45.100 -0.003 0.000 1.004 108 G HN 0.474 nan 8.290 nan 0.000 0.560 109 S N -0.102 115.599 115.700 0.003 0.000 2.554 109 S HA 0.395 4.865 4.470 0.000 0.000 0.227 109 S C 1.798 176.402 174.600 0.006 0.000 1.050 109 S CA 1.047 59.249 58.200 0.004 0.000 0.927 109 S CB 0.510 63.712 63.200 0.005 0.000 0.859 109 S HN 2.545 nan 8.310 nan 0.000 0.494 110 G N 1.504 110.308 108.800 0.007 0.000 2.341 110 G HA2 0.104 4.064 3.960 0.000 0.000 0.292 110 G HA3 0.104 4.064 3.960 0.000 0.000 0.292 110 G C 1.162 176.067 174.900 0.009 0.000 1.021 110 G CA 0.639 45.744 45.100 0.007 0.000 0.905 110 G HN 1.854 nan 8.290 nan 0.000 0.508 111 G N -1.295 107.512 108.800 0.011 0.000 2.217 111 G HA2 -0.235 3.725 3.960 0.000 0.000 0.246 111 G HA3 -0.235 3.725 3.960 0.000 0.000 0.246 111 G C 0.423 175.331 174.900 0.013 0.000 0.990 111 G CA 0.821 45.929 45.100 0.013 0.000 0.627 111 G HN 0.994 nan 8.290 nan 0.000 0.522 112 E N -0.034 120.173 120.200 0.011 0.000 2.585 112 E HA 0.411 4.761 4.350 0.000 0.000 0.206 112 E C 1.890 178.496 176.600 0.009 0.000 1.007 112 E CA -0.379 56.027 56.400 0.010 0.000 1.028 112 E CB 0.500 30.205 29.700 0.008 0.000 1.087 112 E HN 0.329 nan 8.360 nan 0.000 0.455 113 L N 1.371 122.600 121.223 0.010 0.000 1.971 113 L HA -0.313 4.027 4.340 0.000 0.000 0.215 113 L C 2.443 179.316 176.870 0.005 0.000 1.072 113 L CA 2.171 57.015 54.840 0.006 0.000 0.758 113 L CB -0.385 41.679 42.059 0.009 0.000 0.889 113 L HN 0.224 nan 8.230 nan 0.000 0.433 114 Q N -0.774 119.032 119.800 0.010 0.000 2.077 114 Q HA -0.314 4.027 4.340 0.000 0.000 0.206 114 Q C 2.273 178.281 176.000 0.013 0.000 0.989 114 Q CA 2.377 58.187 55.803 0.012 0.000 0.853 114 Q CB -0.287 28.461 28.738 0.016 0.000 0.907 114 Q HN 0.729 nan 8.270 nan 0.000 0.418 115 E N -0.039 120.168 120.200 0.011 0.000 2.051 115 E HA -0.199 4.151 4.350 0.000 0.000 0.192 115 E C 2.034 178.640 176.600 0.009 0.000 0.991 115 E CA 1.279 57.686 56.400 0.010 0.000 0.799 115 E CB -0.172 29.533 29.700 0.009 0.000 0.748 115 E HN 0.479 nan 8.360 nan 0.000 0.449 116 I N 0.885 121.459 120.570 0.006 0.000 2.208 116 I HA -0.312 3.858 4.170 0.000 0.000 0.245 116 I C 2.393 178.511 176.117 0.002 0.000 1.097 116 I CA 0.993 62.294 61.300 0.002 0.000 1.363 116 I CB -0.145 37.854 38.000 -0.001 0.000 1.051 116 I HN 0.231 nan 8.210 nan 0.000 0.413 117 L N -0.195 121.029 121.223 0.003 0.000 2.109 117 L HA -0.150 4.190 4.340 0.000 0.000 0.207 117 L C 2.742 179.635 176.870 0.039 0.000 1.086 117 L CA 1.116 55.958 54.840 0.004 0.000 0.760 117 L CB -0.503 41.552 42.059 -0.007 0.000 0.910 117 L HN 0.154 nan 8.230 nan 0.000 0.437 118 R N 0.160 120.683 120.500 0.038 0.000 2.073 118 R HA -0.137 4.203 4.340 0.000 0.000 0.234 118 R C 2.279 178.604 176.300 0.043 0.000 1.134 118 R CA 1.430 57.559 56.100 0.048 0.000 0.952 118 R CB -0.370 29.948 30.300 0.030 0.000 0.850 118 R HN 0.318 nan 8.270 nan 0.000 0.433 119 I N 0.572 121.157 120.570 0.025 0.000 2.226 119 I HA -0.287 3.883 4.170 0.000 0.000 0.245 119 I C 2.306 178.435 176.117 0.020 0.000 1.100 119 I CA 1.307 62.616 61.300 0.015 0.000 1.374 119 I CB -0.237 37.764 38.000 0.002 0.000 1.057 119 I HN 0.155 nan 8.210 nan 0.000 0.413 120 I N 0.729 121.312 120.570 0.022 0.000 2.208 120 I HA -0.339 3.831 4.170 0.000 0.000 0.245 120 I C 2.686 178.842 176.117 0.066 0.000 1.097 120 I CA 1.455 62.767 61.300 0.022 0.000 1.363 120 I CB -0.375 37.622 38.000 -0.005 0.000 1.051 120 I HN 0.224 nan 8.210 nan 0.000 0.413 121 K N 0.872 121.344 120.400 0.121 0.000 2.063 121 K HA -0.244 4.076 4.320 0.000 0.000 0.208 121 K C 1.547 178.217 176.600 0.116 0.000 1.048 121 K CA 2.012 58.431 56.287 0.220 0.000 0.928 121 K CB -0.097 32.570 32.500 0.279 0.000 0.713 121 K HN 0.225 nan 8.250 nan 0.000 0.442 122 D N 0.618 121.056 120.400 0.064 0.000 2.263 122 D HA -0.110 4.530 4.640 0.000 0.000 0.208 122 D C 0.967 177.281 176.300 0.024 0.000 0.971 122 D CA 1.137 55.156 54.000 0.031 0.000 0.867 122 D CB 0.171 40.980 40.800 0.016 0.000 0.929 122 D HN 0.369 nan 8.370 nan 0.000 0.492 123 K N -0.343 120.073 120.400 0.028 0.000 2.374 123 K HA 0.138 4.459 4.320 0.000 0.000 0.202 123 K C 0.250 176.865 176.600 0.026 0.000 1.040 123 K CA -0.504 55.790 56.287 0.013 0.000 1.085 123 K CB 1.066 33.559 32.500 -0.012 0.000 0.873 123 K HN -0.012 nan 8.250 nan 0.000 0.539 124 L N 2.761 124.018 121.223 0.056 0.000 2.360 124 L HA 0.116 4.456 4.340 0.000 0.000 0.276 124 L C -0.106 176.801 176.870 0.061 0.000 1.121 124 L CA 0.126 55.008 54.840 0.070 0.000 0.845 124 L CB 0.356 42.490 42.059 0.126 0.000 1.143 124 L HN -0.067 nan 8.230 nan 0.000 0.452 125 K N 5.351 125.780 120.400 0.049 0.000 2.230 125 K HA 0.227 4.547 4.320 0.000 0.000 0.253 125 K C -2.211 174.418 176.600 0.049 0.000 1.008 125 K CA -1.368 54.943 56.287 0.041 0.000 0.910 125 K CB -0.045 32.476 32.500 0.035 0.000 0.994 125 K HN 0.472 nan 8.250 nan 0.000 0.495 126 P HA 0.000 nan 4.420 nan 0.000 0.267 126 P C 0.224 177.550 177.300 0.044 0.000 1.205 126 P CA 0.663 63.786 63.100 0.039 0.000 0.765 126 P CB 0.620 32.335 31.700 0.025 0.000 0.828 127 G N 2.001 110.835 108.800 0.056 0.000 2.159 127 G HA2 -0.157 3.803 3.960 0.000 0.000 0.256 127 G HA3 -0.157 3.803 3.960 0.000 0.000 0.256 127 G C 0.612 175.548 174.900 0.060 0.000 0.977 127 G CA -0.256 44.877 45.100 0.055 0.000 0.652 127 G HN 0.882 nan 8.290 nan 0.000 0.531 128 G N -0.555 108.288 108.800 0.071 0.000 2.569 128 G HA2 0.577 4.537 3.960 0.000 0.000 0.249 128 G HA3 0.577 4.537 3.960 0.000 0.000 0.249 128 G C -0.001 174.933 174.900 0.057 0.000 1.216 128 G CA -0.402 44.735 45.100 0.061 0.000 0.845 128 G HN 0.530 nan 8.290 nan 0.000 0.568 129 R N -0.339 120.176 120.500 0.026 0.000 2.599 129 R HA 0.544 4.884 4.340 0.000 0.000 0.295 129 R C -0.495 175.783 176.300 -0.037 0.000 0.963 129 R CA -0.506 55.597 56.100 0.006 0.000 0.883 129 R CB 2.194 32.504 30.300 0.016 0.000 1.171 129 R HN 0.400 nan 8.270 nan 0.000 0.450 130 I N 3.984 124.499 120.570 -0.092 0.000 2.433 130 I HA 0.469 4.639 4.170 0.000 0.000 0.292 130 I C -0.645 175.438 176.117 -0.057 0.000 1.001 130 I CA -0.760 60.465 61.300 -0.125 0.000 1.119 130 I CB 1.726 39.554 38.000 -0.287 0.000 1.289 130 I HN 0.432 nan 8.210 nan 0.000 0.438 131 I N 6.419 126.972 120.570 -0.029 0.000 2.512 131 I HA 0.341 4.511 4.170 0.000 0.000 0.287 131 I C -0.769 175.345 176.117 -0.005 0.000 1.069 131 I CA -0.631 60.678 61.300 0.016 0.000 1.056 131 I CB 2.150 40.154 38.000 0.008 0.000 1.229 131 I HN 0.136 nan 8.210 nan 0.000 0.429 132 V N 4.515 124.430 119.914 0.003 0.000 2.398 132 V HA 0.412 4.532 4.120 0.000 0.000 0.286 132 V C 0.119 176.217 176.094 0.007 0.000 1.026 132 V CA -0.490 61.806 62.300 -0.008 0.000 0.868 132 V CB 1.751 33.561 31.823 -0.022 0.000 0.982 132 V HN 0.697 nan 8.190 nan 0.000 0.443 133 T N 4.687 119.240 114.554 -0.001 0.000 2.733 133 T HA 0.633 4.984 4.350 0.000 0.000 0.294 133 T C 0.107 174.807 174.700 0.000 0.000 0.956 133 T CA -0.177 61.922 62.100 -0.002 0.000 0.987 133 T CB 1.075 69.935 68.868 -0.014 0.000 0.920 133 T HN 0.893 nan 8.240 nan 0.000 0.470 134 A N 3.398 126.223 122.820 0.007 0.000 2.304 134 A HA 0.682 5.002 4.320 0.000 0.000 0.314 134 A C 0.915 178.505 177.584 0.010 0.000 1.187 134 A CA -0.908 51.135 52.037 0.010 0.000 0.810 134 A CB 0.287 19.298 19.000 0.018 0.000 1.183 134 A HN 0.998 nan 8.150 nan 0.000 0.487 135 I N 0.268 120.843 120.570 0.007 0.000 3.939 135 I HA 0.359 4.529 4.170 0.000 0.000 0.313 135 I C -0.328 175.795 176.117 0.010 0.000 1.274 135 I CA 0.028 61.331 61.300 0.005 0.000 1.301 135 I CB -0.010 37.989 38.000 -0.002 0.000 1.105 135 I HN 0.349 nan 8.210 nan 0.000 0.427 136 L N 2.057 123.289 121.223 0.014 0.000 2.312 136 L HA 0.226 4.566 4.340 0.000 0.000 0.281 136 L C 1.126 178.013 176.870 0.029 0.000 1.070 136 L CA -0.566 54.285 54.840 0.018 0.000 0.805 136 L CB 1.994 44.064 42.059 0.018 0.000 1.174 136 L HN 0.199 nan 8.230 nan 0.000 0.434 137 L N 2.676 123.915 121.223 0.027 0.000 2.079 137 L HA -0.206 4.135 4.340 0.000 0.000 0.210 137 L C 2.062 178.972 176.870 0.067 0.000 1.081 137 L CA 1.989 56.851 54.840 0.038 0.000 0.752 137 L CB -0.377 41.692 42.059 0.017 0.000 0.896 137 L HN 0.634 nan 8.230 nan 0.000 0.433 138 E N -0.672 119.561 120.200 0.055 0.000 2.077 138 E HA -0.148 4.202 4.350 0.000 0.000 0.193 138 E C 2.068 178.748 176.600 0.132 0.000 0.989 138 E CA 1.809 58.262 56.400 0.087 0.000 0.800 138 E CB -0.659 29.070 29.700 0.049 0.000 0.746 138 E HN 0.524 nan 8.360 nan 0.000 0.452 139 T N 0.876 115.479 114.554 0.081 0.000 2.788 139 T HA -0.121 4.229 4.350 0.000 0.000 0.268 139 T C 1.579 176.316 174.700 0.062 0.000 1.044 139 T CA 1.272 63.409 62.100 0.062 0.000 1.139 139 T CB -0.131 68.757 68.868 0.034 0.000 0.867 139 T HN 0.110 nan 8.240 nan 0.000 0.454 140 K N 0.313 120.758 120.400 0.075 0.000 2.057 140 K HA -0.033 4.287 4.320 0.000 0.000 0.207 140 K C 1.958 178.600 176.600 0.071 0.000 1.049 140 K CA 1.239 57.562 56.287 0.061 0.000 0.931 140 K CB -0.305 32.236 32.500 0.067 0.000 0.714 140 K HN 0.295 nan 8.250 nan 0.000 0.440 141 F N 2.170 122.116 119.950 -0.007 0.000 2.128 141 F HA -0.161 4.366 4.527 0.000 0.000 0.295 141 F C 2.345 178.142 175.800 -0.006 0.000 1.100 141 F CA 1.514 59.510 58.000 -0.007 0.000 1.260 141 F CB -0.104 38.893 39.000 -0.005 0.000 1.009 141 F HN -0.062 nan 8.300 nan 0.000 0.476 142 E N 1.283 121.534 120.200 0.087 0.000 2.085 142 E HA -0.045 4.305 4.350 0.000 0.000 0.194 142 E C 1.133 177.681 176.600 -0.086 0.000 0.994 142 E CA 0.923 57.327 56.400 0.007 0.000 0.801 142 E CB -0.591 29.167 29.700 0.096 0.000 0.743 142 E HN 0.439 nan 8.360 nan 0.000 0.453 146 C N 1.864 121.099 119.300 -0.109 0.000 2.388 146 C HA -0.083 4.377 4.460 0.000 0.000 0.277 146 C C 2.486 177.484 174.990 0.014 0.000 1.210 146 C CA 1.484 60.480 59.018 -0.036 0.000 1.743 146 C CB -1.276 26.449 27.740 -0.025 0.000 2.047 146 C HN 0.531 nan 8.230 nan 0.000 0.458 147 L N 0.079 121.305 121.223 0.005 0.000 2.079 147 L HA -0.174 4.166 4.340 0.000 0.000 0.210 147 L C 3.005 179.979 176.870 0.173 0.000 1.081 147 L CA 1.815 56.714 54.840 0.098 0.000 0.752 147 L CB -0.753 41.282 42.059 -0.039 0.000 0.896 147 L HN 0.387 nan 8.230 nan 0.000 0.433 148 R N -0.046 120.481 120.500 0.045 0.000 2.073 148 R HA -0.156 4.185 4.340 0.000 0.000 0.234 148 R C 1.913 178.222 176.300 0.014 0.000 1.134 148 R CA 1.640 57.754 56.100 0.024 0.000 0.952 148 R CB -0.311 29.970 30.300 -0.032 0.000 0.850 148 R HN 0.321 nan 8.270 nan 0.000 0.433 149 D N 0.541 120.943 120.400 0.002 0.000 2.221 149 D HA -0.132 4.508 4.640 0.000 0.000 0.204 149 D C 1.421 177.721 176.300 -0.000 0.000 0.982 149 D CA 1.030 55.027 54.000 -0.006 0.000 0.857 149 D CB 0.026 40.821 40.800 -0.008 0.000 0.934 149 D HN 0.237 nan 8.370 nan 0.000 0.475 150 L N -0.886 120.363 121.223 0.043 0.000 2.611 150 L HA 0.222 4.562 4.340 0.000 0.000 0.229 150 L C 1.366 178.129 176.870 -0.178 0.000 1.137 150 L CA 0.228 55.077 54.840 0.015 0.000 0.901 150 L CB -0.010 42.166 42.059 0.194 0.000 1.098 150 L HN 0.101 nan 8.230 nan 0.000 0.456 151 G N -0.323 108.398 108.800 -0.132 0.000 2.141 151 G HA2 -0.286 3.675 3.960 0.000 0.000 0.242 151 G HA3 -0.286 3.675 3.960 0.000 0.000 0.242 151 G C 0.069 174.805 174.900 -0.274 0.000 0.982 151 G CA -0.369 44.600 45.100 -0.219 0.000 0.662 151 G HN 0.197 nan 8.290 nan 0.000 0.527 152 F N 0.437 120.364 119.950 -0.038 0.000 2.380 152 F HA 0.545 5.072 4.527 0.000 0.000 0.321 152 F C 0.705 176.473 175.800 -0.053 0.000 1.103 152 F CA -0.745 57.231 58.000 -0.040 0.000 1.067 152 F CB 0.865 39.840 39.000 -0.042 0.000 1.265 152 F HN -0.081 nan 8.300 nan 0.000 0.517 153 D N 1.575 122.081 120.400 0.176 0.000 2.347 153 D HA 0.290 4.930 4.640 0.000 0.000 0.235 153 D C -0.957 175.343 176.300 -0.001 0.000 1.149 153 D CA 0.056 54.089 54.000 0.054 0.000 0.850 153 D CB 1.167 41.989 40.800 0.036 0.000 1.061 153 D HN 0.090 nan 8.370 nan 0.000 0.487 154 V N 4.827 124.707 119.914 -0.056 0.000 2.472 154 V HA 0.414 4.534 4.120 0.000 0.000 0.290 154 V C 0.469 176.411 176.094 -0.253 0.000 1.037 154 V CA -0.794 61.412 62.300 -0.157 0.000 0.908 154 V CB 1.673 33.425 31.823 -0.118 0.000 0.985 154 V HN 0.491 nan 8.190 nan 0.000 0.454 155 N N 3.306 121.718 118.700 -0.480 0.000 2.262 155 N HA 0.653 5.393 4.740 0.000 0.000 0.295 155 N C -1.329 173.879 175.510 -0.502 0.000 1.161 155 N CA -0.475 52.234 53.050 -0.568 0.000 0.767 155 N CB 3.243 41.166 38.487 -0.940 0.000 1.499 155 N HN 0.635 nan 8.380 nan 0.000 0.476 156 I N 0.280 120.729 120.570 -0.201 0.000 2.619 156 I HA 0.390 4.560 4.170 0.000 0.000 0.292 156 I C -1.278 174.888 176.117 0.081 0.000 1.100 156 I CA -0.254 61.028 61.300 -0.030 0.000 1.043 156 I CB 2.106 40.087 38.000 -0.031 0.000 1.239 156 I HN 0.366 nan 8.210 nan 0.000 0.420 157 T N 5.321 119.963 114.554 0.146 0.000 2.881 157 T HA 0.325 4.675 4.350 0.000 0.000 0.290 157 T C -1.136 173.606 174.700 0.069 0.000 1.000 157 T CA -0.426 61.743 62.100 0.115 0.000 0.978 157 T CB 1.577 70.526 68.868 0.136 0.000 0.997 157 T HN 0.616 nan 8.240 nan 0.000 0.443 158 E N 3.244 123.471 120.200 0.045 0.000 2.129 158 E HA 0.519 4.869 4.350 0.000 0.000 0.268 158 E C -1.058 175.553 176.600 0.020 0.000 0.900 158 E CA -0.595 55.822 56.400 0.029 0.000 0.755 158 E CB 0.651 30.366 29.700 0.025 0.000 1.117 158 E HN 0.488 nan 8.360 nan 0.000 0.410 159 L N 4.391 125.622 121.223 0.012 0.000 2.289 159 L HA 0.434 4.774 4.340 0.000 0.000 0.285 159 L C -0.043 176.829 176.870 0.002 0.000 1.049 159 L CA -0.699 54.144 54.840 0.005 0.000 0.804 159 L CB 1.197 43.254 42.059 -0.003 0.000 1.195 159 L HN 0.522 nan 8.230 nan 0.000 0.428 160 N N 4.695 123.396 118.700 0.002 0.000 2.518 160 N HA 0.477 5.217 4.740 0.000 0.000 0.254 160 N C -0.964 174.545 175.510 -0.001 0.000 0.979 160 N CA -0.300 52.751 53.050 0.001 0.000 0.930 160 N CB 1.907 40.396 38.487 0.003 0.000 1.152 160 N HN 0.409 nan 8.380 nan 0.000 0.505 161 I N 1.455 122.023 120.570 -0.004 0.000 2.412 161 I HA 0.566 4.736 4.170 0.000 0.000 0.296 161 I C 0.136 176.251 176.117 -0.004 0.000 0.987 161 I CA -0.717 60.580 61.300 -0.005 0.000 1.180 161 I CB 1.807 39.802 38.000 -0.008 0.000 1.340 161 I HN 0.317 nan 8.210 nan 0.000 0.455 162 A N 6.375 129.194 122.820 -0.003 0.000 2.374 162 A HA 0.828 5.148 4.320 0.000 0.000 0.305 162 A C -0.696 176.887 177.584 -0.001 0.000 1.053 162 A CA -0.718 51.318 52.037 -0.002 0.000 0.726 162 A CB 1.227 20.227 19.000 -0.000 0.000 1.229 162 A HN 0.737 nan 8.150 nan 0.000 0.431 163 R N 1.180 121.679 120.500 -0.000 0.000 2.599 163 R HA 0.560 4.900 4.340 0.000 0.000 0.295 163 R C 0.308 176.609 176.300 0.002 0.000 0.963 163 R CA -0.621 55.479 56.100 0.001 0.000 0.883 163 R CB 2.257 32.557 30.300 0.001 0.000 1.171 163 R HN 0.870 nan 8.270 nan 0.000 0.450 164 G N 1.838 110.640 108.800 0.002 0.000 2.442 164 G HA2 0.177 4.137 3.960 0.000 0.000 0.249 164 G HA3 0.177 4.137 3.960 0.000 0.000 0.249 164 G C -0.478 174.424 174.900 0.004 0.000 1.263 164 G CA -0.216 44.886 45.100 0.003 0.000 0.846 164 G HN 0.425 nan 8.290 nan 0.000 0.555 165 R N 1.561 122.063 120.500 0.003 0.000 2.673 165 R HA 0.569 4.909 4.340 0.000 0.000 0.281 165 R C -0.230 176.072 176.300 0.004 0.000 0.991 165 R CA -0.771 55.332 56.100 0.004 0.000 0.896 165 R CB 1.704 32.006 30.300 0.004 0.000 1.201 165 R HN 0.652 nan 8.270 nan 0.000 0.457 166 A N 3.723 126.545 122.820 0.004 0.000 2.488 166 A HA 0.414 4.734 4.320 0.000 0.000 0.249 166 A C -0.808 176.778 177.584 0.003 0.000 1.083 166 A CA -0.124 51.916 52.037 0.004 0.000 0.768 166 A CB 0.261 19.264 19.000 0.004 0.000 1.017 166 A HN 0.588 nan 8.150 nan 0.000 0.496 167 L N 1.956 123.181 121.223 0.003 0.000 2.710 167 L HA 0.461 4.801 4.340 0.000 0.000 0.262 167 L C -1.200 175.671 176.870 0.002 0.000 0.940 167 L CA 0.054 54.896 54.840 0.003 0.000 0.944 167 L CB 1.496 43.557 42.059 0.002 0.000 1.348 167 L HN 0.791 nan 8.230 nan 0.000 0.425 168 D N 4.298 124.699 120.400 0.002 0.000 2.835 168 D HA -0.233 4.407 4.640 0.000 0.000 0.230 168 D C 0.902 177.203 176.300 0.002 0.000 1.130 168 D CA 1.319 55.320 54.000 0.002 0.000 0.738 168 D CB -0.610 40.191 40.800 0.002 0.000 1.090 168 D HN 0.948 nan 8.370 nan 0.000 0.433 169 R N -2.135 118.366 120.500 0.002 0.000 4.016 169 R HA -0.223 4.118 4.340 0.000 0.000 0.385 169 R C 0.462 176.763 176.300 0.002 0.000 1.158 169 R CA 1.655 57.757 56.100 0.002 0.000 1.117 169 R CB -1.468 28.833 30.300 0.002 0.000 1.635 169 R HN 0.506 nan 8.270 nan 0.000 0.560 170 G N -1.346 107.455 108.800 0.002 0.000 3.013 170 G HA2 0.664 4.624 3.960 0.000 0.000 0.278 170 G HA3 0.664 4.624 3.960 0.000 0.000 0.278 170 G C -0.719 174.182 174.900 0.002 0.000 1.353 170 G CA 0.029 45.130 45.100 0.002 0.000 1.043 170 G HN 0.128 nan 8.290 nan 0.000 0.523 175 S N 5.041 120.740 115.700 -0.001 0.000 2.632 175 S HA 0.805 5.275 4.470 0.000 0.000 0.271 175 S C -0.278 174.320 174.600 -0.003 0.000 1.260 175 S CA -0.842 57.357 58.200 -0.002 0.000 1.010 175 S CB 1.652 64.852 63.200 -0.001 0.000 0.965 175 S HN 0.702 nan 8.310 nan 0.000 0.534 176 R N 1.021 121.518 120.500 -0.005 0.000 2.732 176 R HA 0.428 4.768 4.340 0.000 0.000 0.278 176 R C -0.573 175.723 176.300 -0.007 0.000 0.976 176 R CA -0.971 55.125 56.100 -0.008 0.000 0.963 176 R CB 0.678 30.971 30.300 -0.011 0.000 1.150 176 R HN 0.629 nan 8.270 nan 0.000 0.478 177 N N 3.307 122.003 118.700 -0.008 0.000 2.407 177 N HA 0.048 4.788 4.740 0.000 0.000 0.250 177 N C -2.152 173.354 175.510 -0.005 0.000 1.236 177 N CA -0.687 52.360 53.050 -0.006 0.000 0.879 177 N CB 0.105 38.588 38.487 -0.006 0.000 1.088 177 N HN 0.343 nan 8.380 nan 0.000 0.450 178 P HA 0.088 nan 4.420 nan 0.000 0.268 178 P C -0.655 176.645 177.300 0.000 0.000 1.205 178 P CA -0.068 63.033 63.100 0.000 0.000 0.771 178 P CB 0.782 32.485 31.700 0.004 0.000 0.858 179 V N 1.910 121.824 119.914 0.000 0.000 2.638 179 V HA 0.612 4.732 4.120 0.000 0.000 0.306 179 V C 0.128 176.227 176.094 0.009 0.000 1.052 179 V CA -0.836 61.465 62.300 0.001 0.000 0.885 179 V CB 1.817 33.634 31.823 -0.010 0.000 0.999 179 V HN 0.793 nan 8.190 nan 0.000 0.424 180 A N 5.295 128.125 122.820 0.016 0.000 2.325 180 A HA 0.931 5.251 4.320 0.000 0.000 0.333 180 A C -0.944 176.662 177.584 0.038 0.000 1.155 180 A CA -0.575 51.480 52.037 0.030 0.000 0.814 180 A CB 0.964 19.983 19.000 0.031 0.000 1.206 180 A HN 0.798 nan 8.150 nan 0.000 0.482 181 L N 2.684 123.948 121.223 0.068 0.000 2.319 181 L HA 0.411 4.751 4.340 0.000 0.000 0.281 181 L C -1.286 175.694 176.870 0.184 0.000 1.005 181 L CA -0.460 54.440 54.840 0.100 0.000 0.828 181 L CB 1.381 43.486 42.059 0.078 0.000 1.227 181 L HN 0.554 nan 8.230 nan 0.000 0.415 182 I N 4.664 125.301 120.570 0.110 0.000 2.312 182 I HA 0.299 4.470 4.170 0.000 0.000 0.290 182 I C -0.346 175.812 176.117 0.067 0.000 1.008 182 I CA -0.195 61.125 61.300 0.034 0.000 1.226 182 I CB 0.497 38.477 38.000 -0.032 0.000 1.371 182 I HN 0.329 nan 8.210 nan 0.000 0.468 183 Y N 2.760 123.020 120.300 -0.066 0.000 2.576 183 Y HA 0.873 5.423 4.550 0.000 0.000 0.346 183 Y C 0.001 175.848 175.900 -0.088 0.000 1.018 183 Y CA -1.279 56.770 58.100 -0.084 0.000 1.050 183 Y CB 0.944 39.368 38.460 -0.060 0.000 1.280 183 Y HN 0.513 nan 8.280 nan 0.000 0.474 184 T N -0.789 113.730 114.554 -0.059 0.000 2.934 184 T HA 0.647 4.997 4.350 0.000 0.000 0.283 184 T C 0.564 175.297 174.700 0.055 0.000 1.005 184 T CA -0.347 61.695 62.100 -0.096 0.000 1.041 184 T CB 1.128 69.828 68.868 -0.280 0.000 1.042 184 T HN 1.208 nan 8.240 nan 0.000 0.505 185 G N 0.819 109.666 108.800 0.078 0.000 2.414 185 G HA2 0.424 4.384 3.960 0.000 0.000 0.236 185 G HA3 0.424 4.384 3.960 0.000 0.000 0.236 185 G C 0.098 175.070 174.900 0.121 0.000 1.293 185 G CA -0.585 44.579 45.100 0.106 0.000 0.869 185 G HN 0.779 nan 8.290 nan 0.000 0.556 186 V N 0.000 119.978 119.914 0.107 0.000 2.409 186 V HA 0.000 4.120 4.120 0.000 0.000 0.244 186 V CA 0.000 62.350 62.300 0.084 0.000 1.235 186 V CB 0.000 31.862 31.823 0.065 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556