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 3dqj_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPMVSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA TYGKLTLKFI DATA SEQUENCE CTTGKLPVPW PTLVTTFXXX LMCFARYPDH MKQHDFFKSA MPEGYVQERT DATA SEQUENCE IFFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL GHKLEYNYNS DATA SEQUENCE HNVYIMADKQ KNGIKVNFKI RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD DATA SEQUENCE NHYLSYQSAL SKDPNEKRDH MVLLEFVTAA GIT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.281 176.300 -0.031 0.000 2.045 -2 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 -2 D CB 0.000 40.773 40.800 -0.044 0.000 0.688 -1 P HA -0.103 nan 4.420 nan 0.000 0.226 -1 P C 1.426 178.708 177.300 -0.031 0.000 1.146 -1 P CA 0.567 63.651 63.100 -0.026 0.000 0.773 -1 P CB 0.225 31.912 31.700 -0.023 0.000 0.772 0 M N -0.227 119.352 119.600 -0.036 0.000 2.160 0 M HA -0.061 4.445 4.480 0.043 0.000 0.264 0 M C 1.821 178.092 176.300 -0.049 0.000 1.073 0 M CA 1.717 56.992 55.300 -0.042 0.000 1.142 0 M CB -1.199 31.373 32.600 -0.045 0.000 1.358 0 M HN -0.306 nan 8.290 nan 0.000 0.422 1 V N -0.179 119.701 119.914 -0.057 0.000 2.392 1 V HA -0.256 3.889 4.120 0.043 0.000 0.249 1 V C 2.569 178.641 176.094 -0.037 0.000 1.059 1 V CA 2.020 64.283 62.300 -0.061 0.000 1.051 1 V CB -1.438 30.343 31.823 -0.069 0.000 0.658 1 V HN 0.690 nan 8.190 nan 0.000 0.455 2 S N -0.608 115.074 115.700 -0.031 0.000 2.359 2 S HA -0.309 4.187 4.470 0.043 0.000 0.224 2 S C 2.157 176.745 174.600 -0.020 0.000 1.035 2 S CA 2.266 60.453 58.200 -0.022 0.000 1.018 2 S CB -0.304 62.882 63.200 -0.023 0.000 0.876 2 S HN 0.638 nan 8.310 nan 0.000 0.448 3 K N -0.014 120.371 120.400 -0.025 0.000 2.063 3 K HA -0.103 4.242 4.320 0.043 0.000 0.208 3 K C 2.108 178.702 176.600 -0.010 0.000 1.048 3 K CA 1.505 57.774 56.287 -0.030 0.000 0.928 3 K CB -0.759 31.722 32.500 -0.032 0.000 0.713 3 K HN 0.443 nan 8.250 nan 0.000 0.442 4 G N 0.635 109.448 108.800 0.021 0.000 2.404 4 G HA2 -0.249 3.737 3.960 0.043 0.000 0.215 4 G HA3 -0.249 3.737 3.960 0.043 0.000 0.215 4 G C 1.210 176.199 174.900 0.149 0.000 1.174 4 G CA 0.776 45.941 45.100 0.109 0.000 0.780 4 G HN 0.408 nan 8.290 nan 0.000 0.537 5 E N 0.337 120.577 120.200 0.067 0.000 2.086 5 E HA -0.178 4.198 4.350 0.043 0.000 0.200 5 E C 2.370 179.004 176.600 0.056 0.000 1.012 5 E CA 1.370 57.809 56.400 0.066 0.000 0.812 5 E CB -0.088 29.625 29.700 0.022 0.000 0.743 5 E HN 0.556 nan 8.360 nan 0.000 0.453 6 E N -0.205 119.998 120.200 0.005 0.000 2.418 6 E HA -0.093 4.283 4.350 0.043 0.000 0.197 6 E C 1.816 178.355 176.600 -0.102 0.000 1.026 6 E CA 0.256 56.633 56.400 -0.038 0.000 0.862 6 E CB 0.190 29.858 29.700 -0.053 0.000 0.799 6 E HN 0.287 nan 8.360 nan 0.000 0.518 7 L N -1.043 120.101 121.223 -0.132 0.000 2.298 7 L HA 0.066 4.431 4.340 0.043 0.000 0.209 7 L C 1.095 177.683 176.870 -0.469 0.000 1.084 7 L CA 0.502 55.099 54.840 -0.406 0.000 0.816 7 L CB 0.227 41.952 42.059 -0.558 0.000 0.967 7 L HN 0.118 nan 8.230 nan 0.000 0.460 8 F N -0.919 119.056 119.950 0.042 0.000 2.639 8 F HA 0.044 4.596 4.527 0.042 0.000 0.302 8 F C 2.232 178.096 175.800 0.107 0.000 1.097 8 F CA 0.178 58.239 58.000 0.101 0.000 1.294 8 F CB -0.121 38.906 39.000 0.045 0.000 1.027 8 F HN 0.002 nan 8.300 nan 0.000 0.550 9 T N -2.547 112.110 114.554 0.172 0.000 2.867 9 T HA 0.102 4.478 4.350 0.043 0.000 0.268 9 T C 1.440 176.223 174.700 0.139 0.000 1.057 9 T CA 1.061 63.237 62.100 0.127 0.000 1.136 9 T CB -0.418 68.490 68.868 0.066 0.000 0.874 9 T HN 0.224 nan 8.240 nan 0.000 0.466 10 G N 0.514 109.400 108.800 0.143 0.000 3.135 10 G HA2 0.562 4.548 3.960 0.043 0.000 0.159 10 G HA3 0.562 4.548 3.960 0.043 0.000 0.159 10 G C -1.086 173.923 174.900 0.182 0.000 1.244 10 G CA -0.642 44.544 45.100 0.142 0.000 0.965 10 G HN 0.253 nan 8.290 nan 0.000 0.599 11 V N 0.449 120.445 119.914 0.138 0.000 2.432 11 V HA 0.439 4.584 4.120 0.043 0.000 0.275 11 V C -0.247 175.920 176.094 0.123 0.000 1.043 11 V CA -0.397 61.976 62.300 0.121 0.000 0.925 11 V CB 1.131 32.991 31.823 0.062 0.000 0.985 11 V HN 0.345 nan 8.190 nan 0.000 0.466 12 V N 7.899 127.913 119.914 0.167 0.000 2.448 12 V HA 0.403 4.549 4.120 0.043 0.000 0.295 12 V C -2.289 173.860 176.094 0.091 0.000 1.025 12 V CA -2.024 60.401 62.300 0.209 0.000 0.859 12 V CB 1.941 34.035 31.823 0.452 0.000 0.988 12 V HN 0.726 nan 8.190 nan 0.000 0.431 13 P HA 0.405 nan 4.420 nan 0.000 0.271 13 P C -0.768 176.532 177.300 -0.000 0.000 1.218 13 P CA 0.040 63.140 63.100 0.001 0.000 0.780 13 P CB 0.792 32.499 31.700 0.012 0.000 0.901 14 I N 1.774 122.308 120.570 -0.060 0.000 2.689 14 I HA 0.444 4.640 4.170 0.043 0.000 0.299 14 I C -0.682 175.401 176.117 -0.056 0.000 1.059 14 I CA -1.062 60.209 61.300 -0.048 0.000 1.055 14 I CB 2.119 40.059 38.000 -0.099 0.000 1.243 14 I HN 0.124 nan 8.210 nan 0.000 0.425 15 L N 6.450 127.660 121.223 -0.022 0.000 2.386 15 L HA 0.724 5.090 4.340 0.043 0.000 0.271 15 L C -1.138 175.753 176.870 0.034 0.000 0.993 15 L CA -0.509 54.322 54.840 -0.015 0.000 0.819 15 L CB 1.995 44.051 42.059 -0.005 0.000 1.294 15 L HN 0.312 nan 8.230 nan 0.000 0.414 16 V N 3.800 123.748 119.914 0.057 0.000 2.656 16 V HA 0.697 4.843 4.120 0.043 0.000 0.307 16 V C -0.884 175.306 176.094 0.160 0.000 1.051 16 V CA -0.666 61.731 62.300 0.163 0.000 0.893 16 V CB 1.985 34.000 31.823 0.321 0.000 0.999 16 V HN 0.716 nan 8.190 nan 0.000 0.426 17 E N 3.935 124.241 120.200 0.176 0.000 2.263 17 E HA 0.542 4.918 4.350 0.043 0.000 0.268 17 E C -1.433 175.274 176.600 0.177 0.000 0.884 17 E CA -0.499 55.993 56.400 0.154 0.000 0.766 17 E CB 3.196 32.953 29.700 0.095 0.000 1.196 17 E HN 0.602 nan 8.360 nan 0.000 0.416 18 L N 2.313 123.658 121.223 0.204 0.000 2.385 18 L HA 0.493 4.859 4.340 0.043 0.000 0.273 18 L C -1.251 175.635 176.870 0.025 0.000 0.990 18 L CA -0.534 54.403 54.840 0.161 0.000 0.821 18 L CB 1.498 43.753 42.059 0.327 0.000 1.279 18 L HN 0.215 nan 8.230 nan 0.000 0.412 19 D N 3.929 124.281 120.400 -0.080 0.000 2.381 19 D HA 0.605 5.270 4.640 0.043 0.000 0.235 19 D C -0.339 175.730 176.300 -0.385 0.000 1.068 19 D CA 0.047 53.931 54.000 -0.193 0.000 0.832 19 D CB 2.080 42.812 40.800 -0.114 0.000 1.101 19 D HN 0.721 nan 8.370 nan 0.000 0.515 20 G N 1.038 109.372 108.800 -0.777 0.000 2.524 20 G HA2 0.477 4.463 3.960 0.043 0.000 0.310 20 G HA3 0.477 4.463 3.960 0.043 0.000 0.310 20 G C -1.349 173.010 174.900 -0.900 0.000 1.279 20 G CA -0.520 43.866 45.100 -1.189 0.000 0.974 20 G HN 0.269 nan 8.290 nan 0.000 0.484 21 D N 1.137 121.278 120.400 -0.432 0.000 2.602 21 D HA 0.358 5.024 4.640 0.043 0.000 0.245 21 D C -1.176 175.142 176.300 0.030 0.000 1.325 21 D CA -0.302 53.621 54.000 -0.129 0.000 0.952 21 D CB 1.929 42.672 40.800 -0.094 0.000 1.317 21 D HN 0.174 nan 8.370 nan 0.000 0.577 22 V N 4.669 124.694 119.914 0.185 0.000 2.350 22 V HA 0.306 4.451 4.120 0.043 0.000 0.285 22 V C 0.371 176.608 176.094 0.239 0.000 1.014 22 V CA -0.774 61.643 62.300 0.195 0.000 0.831 22 V CB 0.963 32.828 31.823 0.071 0.000 1.000 22 V HN 0.684 nan 8.190 nan 0.000 0.433 23 N N 3.972 122.814 118.700 0.237 0.000 2.714 23 N HA -0.219 4.547 4.740 0.043 0.000 0.250 23 N C 1.198 176.718 175.510 0.015 0.000 1.117 23 N CA 1.836 54.995 53.050 0.182 0.000 0.719 23 N CB -1.091 37.563 38.487 0.278 0.000 1.081 23 N HN 1.459 nan 8.380 nan 0.000 0.557 24 G N -1.718 107.083 108.800 0.002 0.000 2.179 24 G HA2 -0.340 3.646 3.960 0.043 0.000 0.260 24 G HA3 -0.340 3.646 3.960 0.043 0.000 0.260 24 G C -0.283 174.530 174.900 -0.145 0.000 0.977 24 G CA 0.395 45.442 45.100 -0.088 0.000 0.641 24 G HN 0.687 nan 8.290 nan 0.000 0.533 25 H N 1.644 120.751 119.070 0.061 0.000 3.004 25 H HA 0.265 4.846 4.556 0.043 0.000 0.267 25 H C 0.692 176.122 175.328 0.170 0.000 1.165 25 H CA 0.193 56.292 56.048 0.084 0.000 1.450 25 H CB 0.384 30.172 29.762 0.043 0.000 1.488 25 H HN 0.376 nan 8.280 nan 0.000 0.478 26 K N 3.630 124.143 120.400 0.188 0.000 2.270 26 K HA 0.344 4.690 4.320 0.043 0.000 0.276 26 K C -0.297 176.458 176.600 0.260 0.000 1.023 26 K CA -0.148 56.208 56.287 0.115 0.000 0.955 26 K CB 0.850 33.362 32.500 0.021 0.000 0.975 26 K HN 0.394 nan 8.250 nan 0.000 0.471 27 F N -2.558 117.382 119.950 -0.017 0.000 2.719 27 F HA 0.490 5.031 4.527 0.022 0.000 0.309 27 F C -1.248 174.552 175.800 -0.000 0.000 1.138 27 F CA -1.051 56.940 58.000 -0.015 0.000 0.943 27 F CB 1.201 40.169 39.000 -0.053 0.000 1.304 27 F HN 0.252 nan 8.300 nan 0.000 0.445 28 S N 0.880 116.681 115.700 0.169 0.000 2.536 28 S HA 0.870 5.366 4.470 0.043 0.000 0.287 28 S C -1.423 173.331 174.600 0.257 0.000 1.101 28 S CA -0.801 57.473 58.200 0.123 0.000 0.950 28 S CB 2.131 65.374 63.200 0.073 0.000 1.056 28 S HN 0.675 nan 8.310 nan 0.000 0.481 29 V N 1.805 121.887 119.914 0.279 0.000 2.686 29 V HA 0.598 4.743 4.120 0.043 0.000 0.306 29 V C -0.509 175.743 176.094 0.263 0.000 1.065 29 V CA -0.646 61.866 62.300 0.354 0.000 0.894 29 V CB 2.151 34.295 31.823 0.535 0.000 1.004 29 V HN 0.854 nan 8.190 nan 0.000 0.424 30 S N 2.102 117.930 115.700 0.213 0.000 2.472 30 S HA 0.848 5.344 4.470 0.043 0.000 0.303 30 S C 0.220 174.873 174.600 0.088 0.000 1.099 30 S CA -0.421 57.861 58.200 0.136 0.000 1.077 30 S CB 1.819 65.069 63.200 0.082 0.000 1.031 30 S HN 1.143 nan 8.310 nan 0.000 0.487 31 G N 1.434 110.246 108.800 0.020 0.000 2.533 31 G HA2 0.720 4.705 3.960 0.043 0.000 0.304 31 G HA3 0.720 4.705 3.960 0.043 0.000 0.304 31 G C -1.446 173.302 174.900 -0.254 0.000 1.263 31 G CA -0.662 44.270 45.100 -0.279 0.000 0.964 31 G HN 0.595 nan 8.290 nan 0.000 0.479 32 E N -0.798 119.187 120.200 -0.358 0.000 2.383 32 E HA 0.688 5.064 4.350 0.043 0.000 0.275 32 E C -0.044 176.376 176.600 -0.299 0.000 0.918 32 E CA -0.672 55.580 56.400 -0.247 0.000 0.764 32 E CB 2.699 32.297 29.700 -0.171 0.000 1.252 32 E HN 0.941 nan 8.360 nan 0.000 0.449 33 G N 1.228 109.892 108.800 -0.226 0.000 2.441 33 G HA2 0.320 4.306 3.960 0.043 0.000 0.225 33 G HA3 0.320 4.306 3.960 0.043 0.000 0.225 33 G C -1.666 173.117 174.900 -0.195 0.000 1.200 33 G CA -0.496 44.469 45.100 -0.226 0.000 0.947 33 G HN 0.593 nan 8.290 nan 0.000 0.484 34 E N -1.258 118.801 120.200 -0.234 0.000 2.407 34 E HA 0.589 4.965 4.350 0.043 0.000 0.279 34 E C -0.637 175.728 176.600 -0.391 0.000 1.012 34 E CA -0.768 55.486 56.400 -0.244 0.000 0.800 34 E CB 1.601 31.215 29.700 -0.144 0.000 1.276 34 E HN 1.334 nan 8.360 nan 0.000 0.452 35 G N 0.325 108.791 108.800 -0.557 0.000 2.519 35 G HA2 0.500 4.486 3.960 0.043 0.000 0.307 35 G HA3 0.500 4.486 3.960 0.043 0.000 0.307 35 G C -1.548 173.269 174.900 -0.140 0.000 1.266 35 G CA -0.470 44.161 45.100 -0.782 0.000 0.970 35 G HN 0.436 nan 8.290 nan 0.000 0.481 36 D N 0.887 121.321 120.400 0.057 0.000 2.363 36 D HA 0.438 5.104 4.640 0.043 0.000 0.258 36 D C 1.148 177.639 176.300 0.319 0.000 1.259 36 D CA -0.071 54.085 54.000 0.261 0.000 0.921 36 D CB 1.146 42.085 40.800 0.232 0.000 1.201 36 D HN 0.379 nan 8.370 nan 0.000 0.524 37 A N 1.945 125.017 122.820 0.420 0.000 2.070 37 A HA -0.124 4.222 4.320 0.043 0.000 0.220 37 A C 1.983 179.629 177.584 0.104 0.000 1.159 37 A CA 1.570 53.778 52.037 0.285 0.000 0.656 37 A CB -0.369 18.769 19.000 0.230 0.000 0.800 37 A HN 0.515 nan 8.150 nan 0.000 0.453 38 T N -1.099 113.475 114.554 0.033 0.000 2.803 38 T HA -0.170 4.206 4.350 0.043 0.000 0.269 38 T C 1.031 175.384 174.700 -0.579 0.000 1.052 38 T CA 1.855 63.777 62.100 -0.297 0.000 1.136 38 T CB -0.411 68.181 68.868 -0.459 0.000 0.864 38 T HN 0.706 nan 8.240 nan 0.000 0.467 39 Y N -0.190 120.182 120.300 0.121 0.000 2.507 39 Y HA 0.456 5.030 4.550 0.040 0.000 0.254 39 Y C 1.727 177.724 175.900 0.162 0.000 1.171 39 Y CA -0.532 57.649 58.100 0.135 0.000 1.238 39 Y CB -0.044 38.510 38.460 0.157 0.000 1.148 39 Y HN 0.218 nan 8.280 nan 0.000 0.525 40 G N 1.348 110.250 108.800 0.170 0.000 2.225 40 G HA2 -0.363 3.623 3.960 0.043 0.000 0.267 40 G HA3 -0.363 3.623 3.960 0.043 0.000 0.267 40 G C 0.124 175.071 174.900 0.078 0.000 1.024 40 G CA 0.468 45.637 45.100 0.115 0.000 0.784 40 G HN 0.384 nan 8.290 nan 0.000 0.507 41 K N -0.341 120.098 120.400 0.064 0.000 2.206 41 K HA 0.741 5.087 4.320 0.043 0.000 0.264 41 K C -0.416 176.018 176.600 -0.276 0.000 0.967 41 K CA -0.915 55.239 56.287 -0.221 0.000 0.844 41 K CB 0.614 33.072 32.500 -0.069 0.000 1.099 41 K HN 0.095 nan 8.250 nan 0.000 0.441 42 L N 2.464 123.441 121.223 -0.409 0.000 2.422 42 L HA 0.472 4.838 4.340 0.043 0.000 0.264 42 L C -0.813 175.874 176.870 -0.306 0.000 0.984 42 L CA -0.556 54.084 54.840 -0.335 0.000 0.819 42 L CB 2.393 44.300 42.059 -0.254 0.000 1.330 42 L HN 0.579 nan 8.230 nan 0.000 0.410 43 T N 3.494 117.890 114.554 -0.264 0.000 2.890 43 T HA 0.818 5.194 4.350 0.043 0.000 0.295 43 T C -0.771 173.787 174.700 -0.236 0.000 0.993 43 T CA -0.321 61.650 62.100 -0.215 0.000 0.979 43 T CB 0.736 69.494 68.868 -0.184 0.000 0.967 43 T HN 0.299 nan 8.240 nan 0.000 0.441 44 L N 2.457 123.529 121.223 -0.251 0.000 2.409 44 L HA 0.655 5.021 4.340 0.043 0.000 0.262 44 L C -0.397 176.161 176.870 -0.520 0.000 0.992 44 L CA -0.931 53.640 54.840 -0.449 0.000 0.817 44 L CB 2.536 44.252 42.059 -0.572 0.000 1.350 44 L HN 0.324 nan 8.230 nan 0.000 0.411 45 K N 2.013 122.040 120.400 -0.623 0.000 2.413 45 K HA 0.611 4.957 4.320 0.043 0.000 0.257 45 K C -1.735 174.463 176.600 -0.670 0.000 0.946 45 K CA -0.445 55.550 56.287 -0.488 0.000 0.823 45 K CB 1.127 33.469 32.500 -0.264 0.000 1.109 45 K HN 0.329 nan 8.250 nan 0.000 0.427 46 F N 4.266 124.081 119.950 -0.226 0.000 2.450 46 F HA 0.517 5.147 4.527 0.172 0.000 0.332 46 F C 0.147 175.868 175.800 -0.132 0.000 1.093 46 F CA -0.814 57.036 58.000 -0.250 0.000 1.003 46 F CB 1.243 39.986 39.000 -0.428 0.000 1.151 46 F HN 0.252 nan 8.300 nan 0.000 0.474 47 I N 2.149 122.851 120.570 0.220 0.000 2.498 47 I HA 0.246 4.442 4.170 0.043 0.000 0.290 47 I C -0.997 175.372 176.117 0.420 0.000 1.032 47 I CA -0.582 60.878 61.300 0.267 0.000 1.073 47 I CB 1.882 39.953 38.000 0.119 0.000 1.251 47 I HN 0.592 nan 8.210 nan 0.000 0.426 48 C N 4.966 124.586 119.300 0.532 0.000 2.464 48 C HA 0.279 4.765 4.460 0.043 0.000 0.370 48 C C 1.752 176.892 174.990 0.251 0.000 1.267 48 C CA -0.029 59.226 59.018 0.395 0.000 1.781 48 C CB -0.663 27.273 27.740 0.327 0.000 2.431 48 C HN 0.953 nan 8.230 nan 0.000 0.556 49 T N 0.595 115.270 114.554 0.202 0.000 3.107 49 T HA -0.001 4.374 4.350 0.043 0.000 0.249 49 T C 1.113 175.882 174.700 0.115 0.000 1.096 49 T CA 0.883 63.066 62.100 0.138 0.000 1.012 49 T CB -0.333 68.604 68.868 0.114 0.000 0.977 49 T HN 0.836 nan 8.240 nan 0.000 0.527 50 T N -2.602 112.032 114.554 0.133 0.000 3.054 50 T HA 0.623 4.999 4.350 0.043 0.000 0.255 50 T C 1.351 176.108 174.700 0.097 0.000 1.035 50 T CA 0.217 62.383 62.100 0.110 0.000 0.941 50 T CB 0.271 69.217 68.868 0.130 0.000 1.026 50 T HN 0.818 nan 8.240 nan 0.000 0.533 51 G N 1.725 110.587 108.800 0.103 0.000 2.541 51 G HA2 -0.100 3.885 3.960 0.043 0.000 0.208 51 G HA3 -0.100 3.885 3.960 0.043 0.000 0.208 51 G C -0.911 174.038 174.900 0.081 0.000 1.191 51 G CA -0.529 44.620 45.100 0.082 0.000 1.217 51 G HN 0.545 nan 8.290 nan 0.000 0.566 52 K N 0.475 120.898 120.400 0.038 0.000 2.350 52 K HA 0.504 4.850 4.320 0.043 0.000 0.279 52 K C -0.175 176.384 176.600 -0.068 0.000 1.027 52 K CA -0.559 55.726 56.287 -0.004 0.000 0.969 52 K CB 0.801 33.275 32.500 -0.043 0.000 0.954 52 K HN 0.497 nan 8.250 nan 0.000 0.474 53 L N 7.580 128.715 121.223 -0.147 0.000 2.319 53 L HA 0.226 4.592 4.340 0.043 0.000 0.280 53 L C -1.818 174.825 176.870 -0.379 0.000 1.099 53 L CA -1.290 53.294 54.840 -0.425 0.000 0.828 53 L CB 1.078 42.655 42.059 -0.803 0.000 1.150 53 L HN 0.607 nan 8.230 nan 0.000 0.442 54 P HA 0.040 nan 4.420 nan 0.000 0.257 54 P C -0.444 176.509 177.300 -0.579 0.000 1.281 54 P CA 0.332 63.206 63.100 -0.376 0.000 0.826 54 P CB 0.148 31.627 31.700 -0.369 0.000 1.237 55 V N -4.706 114.766 119.914 -0.736 0.000 3.141 55 V HA 0.748 4.894 4.120 0.043 0.000 0.312 55 V C -3.230 172.478 176.094 -0.643 0.000 1.157 55 V CA -3.306 58.517 62.300 -0.796 0.000 1.041 55 V CB 1.558 32.979 31.823 -0.671 0.000 1.071 55 V HN -0.340 nan 8.190 nan 0.000 0.441 56 P HA 0.269 nan 4.420 nan 0.000 0.276 56 P C -0.126 177.110 177.300 -0.107 0.000 1.230 56 P CA 0.096 63.085 63.100 -0.185 0.000 0.776 56 P CB 0.486 32.101 31.700 -0.141 0.000 0.888 57 W N 4.402 125.760 121.300 0.097 0.000 2.290 57 W HA -0.183 4.466 4.660 -0.018 0.000 0.311 57 W C -0.692 175.913 176.519 0.144 0.000 1.238 57 W CA 1.652 59.097 57.345 0.167 0.000 1.255 57 W CB -2.566 27.091 29.460 0.328 0.000 1.145 57 W HN 0.539 nan 8.180 nan 0.000 0.506 58 P HA -0.175 nan 4.420 nan 0.000 0.220 58 P C 1.604 179.094 177.300 0.315 0.000 1.148 58 P CA 2.709 66.029 63.100 0.367 0.000 0.803 58 P CB -0.510 31.356 31.700 0.276 0.000 0.782 59 T N -3.631 110.956 114.554 0.054 0.000 3.007 59 T HA -0.042 4.334 4.350 0.043 0.000 0.270 59 T C 1.495 176.395 174.700 0.332 0.000 1.107 59 T CA 0.892 63.068 62.100 0.126 0.000 1.118 59 T CB -0.976 67.892 68.868 -0.001 0.000 0.889 59 T HN 0.086 nan 8.240 nan 0.000 0.506 60 L N 0.187 121.488 121.223 0.130 0.000 2.554 60 L HA 0.233 4.599 4.340 0.043 0.000 0.225 60 L C 2.532 179.274 176.870 -0.214 0.000 1.104 60 L CA -0.126 54.587 54.840 -0.211 0.000 0.866 60 L CB -0.163 41.534 42.059 -0.604 0.000 1.047 60 L HN 0.111 nan 8.230 nan 0.000 0.468 61 V N 0.718 120.703 119.914 0.119 0.000 2.252 61 V HA -0.352 3.793 4.120 0.043 0.000 0.249 61 V C 2.808 178.940 176.094 0.063 0.000 1.056 61 V CA 2.820 65.172 62.300 0.087 0.000 1.022 61 V CB -0.969 30.787 31.823 -0.112 0.000 0.641 61 V HN 0.686 nan 8.190 nan 0.000 0.445 62 T N -2.935 111.708 114.554 0.149 0.000 2.759 62 T HA -0.251 4.125 4.350 0.043 0.000 0.269 62 T C 1.744 176.529 174.700 0.141 0.000 1.042 62 T CA 2.192 64.387 62.100 0.158 0.000 1.140 62 T CB -0.797 68.279 68.868 0.347 0.000 0.864 62 T HN 0.476 nan 8.240 nan 0.000 0.455 63 T N 1.322 115.908 114.554 0.053 0.000 2.812 63 T HA 0.200 4.575 4.350 0.043 0.000 0.264 63 T C 0.544 175.263 174.700 0.032 0.000 1.042 63 T CA 0.489 62.577 62.100 -0.020 0.000 1.140 63 T CB -0.416 68.328 68.868 -0.207 0.000 0.870 63 T HN 0.300 nan 8.240 nan 0.000 0.445 69 M N -0.662 118.953 119.600 0.025 0.000 2.476 69 M HA -0.125 4.381 4.480 0.043 0.000 0.262 69 M C 2.351 178.405 176.300 -0.411 0.000 1.079 69 M CA 1.539 56.607 55.300 -0.386 0.000 1.104 69 M CB -0.349 31.562 32.600 -1.148 0.000 1.409 69 M HN 0.828 nan 8.290 nan 0.000 0.467 70 C N -0.634 118.575 119.300 -0.152 0.000 2.401 70 C HA -0.136 4.349 4.460 0.043 0.000 0.286 70 C C 1.966 176.508 174.990 -0.746 0.000 1.332 70 C CA 0.120 58.921 59.018 -0.363 0.000 1.795 70 C CB -2.051 25.426 27.740 -0.439 0.000 1.922 70 C HN 0.391 nan 8.230 nan 0.000 0.520 71 F N 1.970 121.812 119.950 -0.180 0.000 2.797 71 F HA 0.453 5.001 4.527 0.035 0.000 0.302 71 F C 1.810 177.551 175.800 -0.099 0.000 1.130 71 F CA -0.036 57.896 58.000 -0.114 0.000 1.387 71 F CB -0.789 38.200 39.000 -0.017 0.000 1.107 71 F HN 0.209 nan 8.300 nan 0.000 0.577 72 A N 1.314 124.129 122.820 -0.008 0.000 2.540 72 A HA 0.083 4.429 4.320 0.043 0.000 0.239 72 A C 0.814 178.423 177.584 0.041 0.000 1.061 72 A CA -0.298 51.715 52.037 -0.040 0.000 0.758 72 A CB -0.037 18.951 19.000 -0.020 0.000 0.991 72 A HN 0.407 nan 8.150 nan 0.000 0.502 73 R N 2.517 122.997 120.500 -0.034 0.000 2.220 73 R HA 0.295 4.661 4.340 0.043 0.000 0.340 73 R C -1.584 174.673 176.300 -0.072 0.000 1.076 73 R CA -0.154 55.943 56.100 -0.006 0.000 0.920 73 R CB 0.042 30.331 30.300 -0.019 0.000 1.062 73 R HN 0.659 nan 8.270 nan 0.000 0.469 74 Y N 6.347 126.598 120.300 -0.082 0.000 2.365 74 Y HA 0.258 4.832 4.550 0.040 0.000 0.340 74 Y C -1.632 174.196 175.900 -0.120 0.000 1.016 74 Y CA -2.322 55.714 58.100 -0.107 0.000 1.196 74 Y CB 0.870 39.266 38.460 -0.106 0.000 1.167 74 Y HN 0.599 nan 8.280 nan 0.000 0.509 75 P HA -0.082 nan 4.420 nan 0.000 0.267 75 P C 0.508 177.778 177.300 -0.049 0.000 1.201 75 P CA 0.246 63.313 63.100 -0.055 0.000 0.775 75 P CB 0.865 32.520 31.700 -0.074 0.000 0.854 76 D N 1.259 121.675 120.400 0.027 0.000 2.133 76 D HA -0.284 4.382 4.640 0.043 0.000 0.192 76 D C 1.595 177.911 176.300 0.026 0.000 1.001 76 D CA 1.459 55.477 54.000 0.030 0.000 0.844 76 D CB -0.258 40.574 40.800 0.052 0.000 0.944 76 D HN 0.591 nan 8.370 nan 0.000 0.447 77 H N -0.530 118.546 119.070 0.010 0.000 2.560 77 H HA -0.062 4.521 4.556 0.044 0.000 0.283 77 H C 1.273 176.618 175.328 0.029 0.000 1.028 77 H CA 0.766 56.822 56.048 0.013 0.000 1.221 77 H CB -0.387 29.386 29.762 0.017 0.000 1.363 77 H HN 0.358 nan 8.280 nan 0.000 0.594 78 M N 0.204 119.608 119.600 -0.327 0.000 2.346 78 M HA 0.113 4.619 4.480 0.043 0.000 0.280 78 M C 1.193 177.448 176.300 -0.075 0.000 1.075 78 M CA -0.192 54.997 55.300 -0.185 0.000 0.989 78 M CB 0.619 33.072 32.600 -0.245 0.000 1.447 78 M HN -0.049 nan 8.290 nan 0.000 0.511 79 K N 0.746 121.078 120.400 -0.114 0.000 2.280 79 K HA -0.110 4.236 4.320 0.043 0.000 0.202 79 K C 1.340 177.787 176.600 -0.255 0.000 1.047 79 K CA 1.140 57.333 56.287 -0.157 0.000 0.942 79 K CB -0.154 32.283 32.500 -0.104 0.000 0.739 79 K HN 0.523 nan 8.250 nan 0.000 0.457 80 Q N -0.198 119.408 119.800 -0.323 0.000 2.500 80 Q HA -0.091 4.275 4.340 0.043 0.000 0.213 80 Q C 0.602 176.273 176.000 -0.550 0.000 0.974 80 Q CA 0.728 56.272 55.803 -0.432 0.000 0.918 80 Q CB 0.111 28.581 28.738 -0.446 0.000 0.980 80 Q HN 0.405 nan 8.270 nan 0.000 0.505 81 H N -1.153 117.806 119.070 -0.185 0.000 2.674 81 H HA 0.120 4.701 4.556 0.042 0.000 0.274 81 H C -0.423 174.714 175.328 -0.319 0.000 1.121 81 H CA -0.086 55.845 56.048 -0.195 0.000 1.132 81 H CB 0.529 30.152 29.762 -0.232 0.000 1.606 81 H HN 0.075 nan 8.280 nan 0.000 0.558 82 D N 0.962 121.066 120.400 -0.493 0.000 2.494 82 D HA -0.050 4.616 4.640 0.043 0.000 0.217 82 D C 1.054 177.145 176.300 -0.348 0.000 1.153 82 D CA -0.559 52.955 54.000 -0.810 0.000 0.954 82 D CB -0.310 39.805 40.800 -1.142 0.000 1.034 82 D HN 0.058 nan 8.370 nan 0.000 0.518 83 F N 3.494 123.199 119.950 -0.409 0.000 2.126 83 F HA -0.177 4.373 4.527 0.038 0.000 0.299 83 F C 1.161 176.719 175.800 -0.405 0.000 1.096 83 F CA 1.470 59.198 58.000 -0.454 0.000 1.255 83 F CB -0.238 38.349 39.000 -0.689 0.000 0.997 83 F HN 0.228 nan 8.300 nan 0.000 0.479 84 F N 1.008 120.853 119.950 -0.176 0.000 2.102 84 F HA -0.149 4.412 4.527 0.057 0.000 0.298 84 F C 2.409 178.121 175.800 -0.147 0.000 1.105 84 F CA 1.795 59.685 58.000 -0.183 0.000 1.239 84 F CB -1.060 37.931 39.000 -0.015 0.000 0.991 84 F HN -0.140 nan 8.300 nan 0.000 0.474 85 K N 0.231 120.588 120.400 -0.071 0.000 2.103 85 K HA -0.108 4.238 4.320 0.043 0.000 0.204 85 K C 2.317 178.900 176.600 -0.029 0.000 1.052 85 K CA 1.464 57.703 56.287 -0.080 0.000 0.945 85 K CB -0.401 31.988 32.500 -0.185 0.000 0.722 85 K HN 0.331 nan 8.250 nan 0.000 0.443 86 S N 1.089 116.684 115.700 -0.175 0.000 2.402 86 S HA -0.095 4.400 4.470 0.043 0.000 0.229 86 S C 2.230 176.734 174.600 -0.161 0.000 1.021 86 S CA 0.946 59.045 58.200 -0.168 0.000 0.974 86 S CB -0.220 62.852 63.200 -0.214 0.000 0.800 86 S HN 0.265 nan 8.310 nan 0.000 0.484 87 A N 1.392 124.053 122.820 -0.264 0.000 2.172 87 A HA 0.248 4.594 4.320 0.043 0.000 0.216 87 A C 1.174 178.777 177.584 0.031 0.000 1.154 87 A CA 0.643 52.590 52.037 -0.150 0.000 0.701 87 A CB -0.511 18.373 19.000 -0.193 0.000 0.789 87 A HN 0.508 nan 8.150 nan 0.000 0.465 88 M N -0.484 119.181 119.600 0.108 0.000 2.291 88 M HA 0.225 4.731 4.480 0.043 0.000 0.324 88 M C -1.745 174.612 176.300 0.094 0.000 1.148 88 M CA -2.327 53.096 55.300 0.204 0.000 1.104 88 M CB 0.174 33.046 32.600 0.453 0.000 1.483 88 M HN -0.042 nan 8.290 nan 0.000 0.467 89 P HA 0.073 nan 4.420 nan 0.000 0.255 89 P C 0.288 177.690 177.300 0.171 0.000 1.248 89 P CA 0.695 63.905 63.100 0.183 0.000 0.807 89 P CB 0.295 31.975 31.700 -0.032 0.000 1.150 90 E N 0.537 120.792 120.200 0.091 0.000 2.150 90 E HA 0.174 4.549 4.350 0.043 0.000 0.193 90 E C 1.389 178.025 176.600 0.060 0.000 0.985 90 E CA 1.253 57.694 56.400 0.067 0.000 0.814 90 E CB -0.680 29.048 29.700 0.047 0.000 0.752 90 E HN 0.341 nan 8.360 nan 0.000 0.466 91 G N -0.643 108.194 108.800 0.062 0.000 2.549 91 G HA2 -0.055 3.931 3.960 0.043 0.000 0.404 91 G HA3 -0.055 3.931 3.960 0.043 0.000 0.404 91 G C -1.098 173.838 174.900 0.060 0.000 1.292 91 G CA -0.552 44.535 45.100 -0.021 0.000 0.935 91 G HN 0.253 nan 8.290 nan 0.000 0.512 92 Y N -2.979 117.386 120.300 0.109 0.000 2.609 92 Y HA 0.788 5.358 4.550 0.032 0.000 0.342 92 Y C -0.114 175.886 175.900 0.167 0.000 1.058 92 Y CA -1.621 56.570 58.100 0.152 0.000 1.055 92 Y CB 1.074 39.671 38.460 0.228 0.000 1.292 92 Y HN 0.763 nan 8.280 nan 0.000 0.476 93 V N 2.317 122.486 119.914 0.425 0.000 2.439 93 V HA 0.374 4.520 4.120 0.043 0.000 0.282 93 V C -0.504 175.835 176.094 0.409 0.000 1.039 93 V CA -0.571 61.919 62.300 0.317 0.000 0.913 93 V CB 1.159 33.104 31.823 0.202 0.000 0.983 93 V HN 0.830 nan 8.190 nan 0.000 0.460 94 Q N 3.527 123.550 119.800 0.373 0.000 2.341 94 Q HA 0.489 4.855 4.340 0.043 0.000 0.268 94 Q C -0.880 175.249 176.000 0.214 0.000 1.013 94 Q CA -0.431 55.572 55.803 0.332 0.000 0.798 94 Q CB 1.460 30.447 28.738 0.415 0.000 1.253 94 Q HN 0.817 nan 8.270 nan 0.000 0.457 95 E N 3.060 123.362 120.200 0.170 0.000 2.212 95 E HA 0.541 4.916 4.350 0.043 0.000 0.268 95 E C -0.972 175.695 176.600 0.112 0.000 0.902 95 E CA -0.807 55.665 56.400 0.120 0.000 0.779 95 E CB 1.865 31.622 29.700 0.095 0.000 1.172 95 E HN 0.404 nan 8.360 nan 0.000 0.409 96 R N 1.038 121.584 120.500 0.077 0.000 2.795 96 R HA 0.545 4.911 4.340 0.043 0.000 0.275 96 R C -1.013 175.275 176.300 -0.020 0.000 0.981 96 R CA -0.837 55.293 56.100 0.049 0.000 0.917 96 R CB 2.404 32.728 30.300 0.040 0.000 1.202 96 R HN 0.436 nan 8.270 nan 0.000 0.469 97 T N 2.386 116.899 114.554 -0.068 0.000 2.824 97 T HA 0.542 4.918 4.350 0.043 0.000 0.282 97 T C -0.047 174.410 174.700 -0.406 0.000 0.993 97 T CA -0.501 61.426 62.100 -0.288 0.000 0.967 97 T CB 1.152 69.782 68.868 -0.397 0.000 0.960 97 T HN 0.321 nan 8.240 nan 0.000 0.441 98 I N 3.402 123.635 120.570 -0.562 0.000 2.410 98 I HA 0.401 4.597 4.170 0.043 0.000 0.286 98 I C -1.052 174.603 176.117 -0.770 0.000 1.009 98 I CA -0.766 60.099 61.300 -0.725 0.000 1.111 98 I CB 1.155 38.668 38.000 -0.812 0.000 1.262 98 I HN 0.538 nan 8.210 nan 0.000 0.443 99 F N 5.971 125.678 119.950 -0.405 0.000 2.361 99 F HA 0.404 4.960 4.527 0.050 0.000 0.364 99 F C -0.082 175.485 175.800 -0.388 0.000 1.120 99 F CA -0.466 57.366 58.000 -0.280 0.000 1.102 99 F CB 0.574 39.500 39.000 -0.124 0.000 1.183 99 F HN 0.226 nan 8.300 nan 0.000 0.476 100 F N 3.024 122.950 119.950 -0.041 0.000 2.421 100 F HA 0.225 4.758 4.527 0.011 0.000 0.358 100 F C 0.748 176.543 175.800 -0.009 0.000 1.115 100 F CA -0.833 57.148 58.000 -0.032 0.000 1.160 100 F CB 0.680 39.655 39.000 -0.042 0.000 1.123 100 F HN 0.355 nan 8.300 nan 0.000 0.508 101 K N 3.874 124.353 120.400 0.131 0.000 2.530 101 K HA -0.111 4.235 4.320 0.043 0.000 0.280 101 K C 0.263 176.908 176.600 0.075 0.000 1.004 101 K CA 0.509 56.841 56.287 0.075 0.000 1.071 101 K CB 0.120 32.647 32.500 0.045 0.000 0.876 101 K HN 0.697 nan 8.250 nan 0.000 0.487 102 D N 1.707 122.128 120.400 0.035 0.000 2.983 102 D HA -0.221 4.445 4.640 0.043 0.000 0.225 102 D C -0.429 175.880 176.300 0.015 0.000 1.174 102 D CA 1.484 55.495 54.000 0.018 0.000 0.831 102 D CB -0.511 40.301 40.800 0.020 0.000 1.104 102 D HN 0.716 nan 8.370 nan 0.000 0.421 103 D N -2.074 118.331 120.400 0.008 0.000 3.158 103 D HA 0.568 5.233 4.640 0.043 0.000 0.314 103 D C 0.705 176.851 176.300 -0.257 0.000 1.308 103 D CA 0.254 54.221 54.000 -0.057 0.000 1.001 103 D CB 0.645 41.473 40.800 0.046 0.000 1.389 103 D HN 0.011 nan 8.370 nan 0.000 0.595 104 G N -0.813 107.501 108.800 -0.810 0.000 2.510 104 G HA2 0.493 4.479 3.960 0.043 0.000 0.280 104 G HA3 0.493 4.479 3.960 0.043 0.000 0.280 104 G C -0.511 173.826 174.900 -0.939 0.000 1.386 104 G CA -0.310 43.980 45.100 -1.352 0.000 1.047 104 G HN 0.658 nan 8.290 nan 0.000 0.527 105 N N -2.805 115.449 118.700 -0.743 0.000 2.262 105 N HA 0.489 5.255 4.740 0.043 0.000 0.295 105 N C -1.810 173.834 175.510 0.224 0.000 1.161 105 N CA -0.821 52.109 53.050 -0.200 0.000 0.767 105 N CB 1.713 39.990 38.487 -0.350 0.000 1.499 105 N HN 0.315 nan 8.380 nan 0.000 0.476 106 Y N 0.088 120.487 120.300 0.165 0.000 2.361 106 Y HA 0.487 5.041 4.550 0.006 0.000 0.332 106 Y C -0.160 175.692 175.900 -0.080 0.000 1.101 106 Y CA -1.135 57.040 58.100 0.126 0.000 1.137 106 Y CB 1.660 40.223 38.460 0.172 0.000 1.207 106 Y HN 0.455 nan 8.280 nan 0.000 0.463 107 K N 1.803 122.270 120.400 0.111 0.000 2.413 107 K HA 0.569 4.914 4.320 0.043 0.000 0.257 107 K C -0.634 175.971 176.600 0.009 0.000 0.946 107 K CA -0.782 55.508 56.287 0.005 0.000 0.823 107 K CB 1.841 34.329 32.500 -0.019 0.000 1.109 107 K HN 0.688 nan 8.250 nan 0.000 0.427 108 T N -0.059 114.499 114.554 0.007 0.000 2.887 108 T HA 0.500 4.876 4.350 0.043 0.000 0.288 108 T C -0.562 174.157 174.700 0.032 0.000 1.021 108 T CA -1.026 61.078 62.100 0.006 0.000 1.000 108 T CB 1.816 70.689 68.868 0.009 0.000 1.034 108 T HN 0.540 nan 8.240 nan 0.000 0.467 109 R N 1.327 121.846 120.500 0.032 0.000 2.483 109 R HA 0.691 5.057 4.340 0.043 0.000 0.303 109 R C -1.299 175.043 176.300 0.070 0.000 0.987 109 R CA -0.578 55.557 56.100 0.058 0.000 0.881 109 R CB 1.482 31.809 30.300 0.044 0.000 1.177 109 R HN 0.988 nan 8.270 nan 0.000 0.451 110 A N 3.579 126.463 122.820 0.107 0.000 2.380 110 A HA 0.545 4.891 4.320 0.043 0.000 0.315 110 A C -1.097 176.558 177.584 0.119 0.000 1.101 110 A CA -0.715 51.390 52.037 0.114 0.000 0.771 110 A CB 1.576 20.662 19.000 0.144 0.000 1.287 110 A HN 0.751 nan 8.150 nan 0.000 0.436 111 E N 0.721 120.967 120.200 0.077 0.000 2.191 111 E HA 0.500 4.876 4.350 0.043 0.000 0.263 111 E C -1.458 175.126 176.600 -0.026 0.000 0.881 111 E CA -0.606 55.818 56.400 0.039 0.000 0.757 111 E CB 2.171 31.891 29.700 0.034 0.000 1.147 111 E HN 0.348 nan 8.360 nan 0.000 0.414 112 V N 4.674 124.491 119.914 -0.163 0.000 2.409 112 V HA 0.494 4.640 4.120 0.043 0.000 0.291 112 V C -0.110 175.773 176.094 -0.351 0.000 1.020 112 V CA -0.544 61.578 62.300 -0.298 0.000 0.848 112 V CB 0.992 32.487 31.823 -0.547 0.000 0.990 112 V HN 0.684 nan 8.190 nan 0.000 0.430 113 K N 3.495 123.762 120.400 -0.221 0.000 2.658 113 K HA 0.488 4.834 4.320 0.043 0.000 0.293 113 K C -1.765 174.742 176.600 -0.156 0.000 1.026 113 K CA -0.877 55.331 56.287 -0.132 0.000 0.871 113 K CB 1.339 33.819 32.500 -0.033 0.000 1.524 113 K HN 0.236 nan 8.250 nan 0.000 0.400 114 F N 1.414 121.349 119.950 -0.026 0.000 2.399 114 F HA 0.236 4.794 4.527 0.052 0.000 0.342 114 F C 0.513 176.303 175.800 -0.016 0.000 1.106 114 F CA 0.004 57.989 58.000 -0.025 0.000 1.196 114 F CB 1.075 40.040 39.000 -0.059 0.000 1.163 114 F HN 0.276 nan 8.300 nan 0.000 0.547 115 E N 2.977 123.268 120.200 0.151 0.000 2.183 115 E HA 0.345 4.721 4.350 0.043 0.000 0.250 115 E C 0.728 177.399 176.600 0.118 0.000 0.901 115 E CA -0.003 56.459 56.400 0.103 0.000 0.741 115 E CB 1.035 30.768 29.700 0.054 0.000 1.182 115 E HN 0.838 nan 8.360 nan 0.000 0.425 116 G N 4.623 113.485 108.800 0.104 0.000 2.583 116 G HA2 -0.360 3.626 3.960 0.043 0.000 0.292 116 G HA3 -0.360 3.626 3.960 0.043 0.000 0.292 116 G C 0.516 175.491 174.900 0.125 0.000 1.203 116 G CA 0.391 45.533 45.100 0.072 0.000 0.987 116 G HN 0.521 nan 8.290 nan 0.000 0.554 117 D N 1.259 121.720 120.400 0.103 0.000 2.355 117 D HA 0.160 4.826 4.640 0.043 0.000 0.218 117 D C 1.099 177.556 176.300 0.262 0.000 1.004 117 D CA 1.281 55.357 54.000 0.128 0.000 0.880 117 D CB -0.035 40.796 40.800 0.052 0.000 0.911 117 D HN 0.348 nan 8.370 nan 0.000 0.528 118 T N 1.845 116.531 114.554 0.220 0.000 2.799 118 T HA 0.227 4.602 4.350 0.043 0.000 0.286 118 T C 0.034 174.730 174.700 -0.007 0.000 0.973 118 T CA -0.646 61.524 62.100 0.116 0.000 1.035 118 T CB 2.027 70.927 68.868 0.053 0.000 0.932 118 T HN -0.083 nan 8.240 nan 0.000 0.469 119 L N 5.443 126.569 121.223 -0.162 0.000 2.278 119 L HA 0.502 4.867 4.340 0.043 0.000 0.287 119 L C -0.830 175.959 176.870 -0.135 0.000 1.072 119 L CA -0.228 54.360 54.840 -0.420 0.000 0.819 119 L CB 0.502 42.375 42.059 -0.309 0.000 1.176 119 L HN 0.396 nan 8.230 nan 0.000 0.435 120 V N 5.501 125.333 119.914 -0.138 0.000 2.483 120 V HA 0.410 4.556 4.120 0.043 0.000 0.295 120 V C -0.114 175.970 176.094 -0.016 0.000 1.035 120 V CA -0.791 61.485 62.300 -0.040 0.000 0.896 120 V CB 1.939 33.748 31.823 -0.022 0.000 0.986 120 V HN 0.808 nan 8.190 nan 0.000 0.447 121 N N 4.008 122.738 118.700 0.050 0.000 2.573 121 N HA 0.366 5.132 4.740 0.043 0.000 0.262 121 N C -0.741 174.836 175.510 0.111 0.000 1.029 121 N CA -0.531 52.571 53.050 0.088 0.000 0.882 121 N CB 1.053 39.636 38.487 0.161 0.000 1.204 121 N HN 0.577 nan 8.380 nan 0.000 0.519 122 R N 3.620 124.168 120.500 0.080 0.000 2.229 122 R HA 0.541 4.907 4.340 0.043 0.000 0.332 122 R C -0.370 175.978 176.300 0.080 0.000 0.989 122 R CA -0.484 55.662 56.100 0.078 0.000 0.842 122 R CB 1.061 31.391 30.300 0.050 0.000 1.119 122 R HN 0.503 nan 8.270 nan 0.000 0.456 123 I N 1.505 122.126 120.570 0.086 0.000 2.689 123 I HA 0.334 4.530 4.170 0.043 0.000 0.299 123 I C -0.334 175.791 176.117 0.014 0.000 1.059 123 I CA -0.866 60.472 61.300 0.064 0.000 1.055 123 I CB 2.528 40.581 38.000 0.088 0.000 1.243 123 I HN 0.403 nan 8.210 nan 0.000 0.425 124 E N 4.932 125.124 120.200 -0.013 0.000 2.210 124 E HA 0.643 5.019 4.350 0.043 0.000 0.266 124 E C -1.403 175.145 176.600 -0.086 0.000 0.883 124 E CA -0.691 55.673 56.400 -0.060 0.000 0.761 124 E CB 3.134 32.811 29.700 -0.038 0.000 1.156 124 E HN 0.380 nan 8.360 nan 0.000 0.412 125 L N 2.588 123.714 121.223 -0.161 0.000 2.381 125 L HA 0.575 4.940 4.340 0.043 0.000 0.274 125 L C -1.589 175.176 176.870 -0.175 0.000 0.988 125 L CA -0.800 53.927 54.840 -0.189 0.000 0.824 125 L CB 0.952 42.830 42.059 -0.303 0.000 1.263 125 L HN 0.255 nan 8.230 nan 0.000 0.410 126 K N 3.316 123.668 120.400 -0.080 0.000 2.376 126 K HA 0.734 5.079 4.320 0.043 0.000 0.257 126 K C -0.404 176.262 176.600 0.111 0.000 0.939 126 K CA -0.421 55.857 56.287 -0.015 0.000 0.809 126 K CB 2.166 34.668 32.500 0.004 0.000 1.121 126 K HN 0.678 nan 8.250 nan 0.000 0.425 127 G N 2.944 111.870 108.800 0.211 0.000 2.415 127 G HA2 0.733 4.718 3.960 0.043 0.000 0.327 127 G HA3 0.733 4.718 3.960 0.043 0.000 0.327 127 G C -0.519 174.656 174.900 0.459 0.000 1.182 127 G CA -0.651 44.786 45.100 0.563 0.000 0.924 127 G HN 0.625 nan 8.290 nan 0.000 0.470 128 I N -1.524 119.265 120.570 0.366 0.000 3.074 128 I HA 0.610 4.805 4.170 0.043 0.000 0.310 128 I C -0.170 175.932 176.117 -0.025 0.000 1.153 128 I CA -0.990 60.418 61.300 0.179 0.000 0.993 128 I CB 2.512 40.558 38.000 0.077 0.000 1.237 128 I HN 0.495 nan 8.210 nan 0.000 0.443 129 D N 1.120 121.519 120.400 -0.003 0.000 2.911 129 D HA -0.195 4.471 4.640 0.043 0.000 0.227 129 D C -0.527 175.649 176.300 -0.205 0.000 1.164 129 D CA 1.133 55.073 54.000 -0.101 0.000 0.782 129 D CB -0.665 40.052 40.800 -0.139 0.000 1.094 129 D HN 0.365 nan 8.370 nan 0.000 0.425 130 F N 0.833 120.794 119.950 0.019 0.000 2.410 130 F HA 0.211 4.762 4.527 0.039 0.000 0.334 130 F C 1.544 177.337 175.800 -0.010 0.000 1.134 130 F CA 0.045 58.035 58.000 -0.017 0.000 1.227 130 F CB 0.628 39.603 39.000 -0.042 0.000 1.194 130 F HN -0.375 nan 8.300 nan 0.000 0.571 131 K N 2.422 122.925 120.400 0.172 0.000 2.276 131 K HA 0.085 4.431 4.320 0.043 0.000 0.285 131 K C 0.692 177.345 176.600 0.089 0.000 1.062 131 K CA -0.452 55.893 56.287 0.096 0.000 0.918 131 K CB 0.982 33.515 32.500 0.055 0.000 1.055 131 K HN 0.484 nan 8.250 nan 0.000 0.477 132 E N 1.817 122.063 120.200 0.077 0.000 2.171 132 E HA -0.202 4.173 4.350 0.043 0.000 0.197 132 E C 0.591 177.198 176.600 0.012 0.000 0.997 132 E CA 1.437 57.869 56.400 0.054 0.000 0.810 132 E CB -0.049 29.693 29.700 0.071 0.000 0.738 132 E HN 0.647 nan 8.360 nan 0.000 0.467 133 D N -0.903 119.507 120.400 0.017 0.000 2.424 133 D HA 0.157 4.823 4.640 0.043 0.000 0.220 133 D C 0.930 177.231 176.300 0.001 0.000 1.150 133 D CA -0.042 53.961 54.000 0.006 0.000 0.831 133 D CB -0.336 40.472 40.800 0.013 0.000 0.981 133 D HN 0.006 nan 8.370 nan 0.000 0.500 134 G N 0.234 109.034 108.800 -0.000 0.000 2.508 134 G HA2 0.032 4.018 3.960 0.043 0.000 0.278 134 G HA3 0.032 4.018 3.960 0.043 0.000 0.278 134 G C 0.931 175.808 174.900 -0.038 0.000 1.389 134 G CA -0.571 44.528 45.100 -0.002 0.000 1.050 134 G HN -0.030 nan 8.290 nan 0.000 0.522 135 N N -0.869 117.809 118.700 -0.036 0.000 2.289 135 N HA -0.090 4.676 4.740 0.043 0.000 0.184 135 N C 1.975 177.386 175.510 -0.166 0.000 1.016 135 N CA 0.831 53.843 53.050 -0.063 0.000 0.872 135 N CB -0.044 38.428 38.487 -0.024 0.000 0.973 135 N HN 0.364 nan 8.380 nan 0.000 0.433 136 I N 0.560 120.987 120.570 -0.238 0.000 2.490 136 I HA -0.048 4.148 4.170 0.043 0.000 0.234 136 I C 2.123 177.919 176.117 -0.535 0.000 1.066 136 I CA 0.405 61.428 61.300 -0.461 0.000 1.405 136 I CB -0.403 37.204 38.000 -0.655 0.000 1.191 136 I HN -0.084 nan 8.210 nan 0.000 0.433 137 L N 0.436 121.411 121.223 -0.413 0.000 2.265 137 L HA -0.090 4.276 4.340 0.043 0.000 0.215 137 L C 2.000 178.725 176.870 -0.243 0.000 1.117 137 L CA 1.173 55.784 54.840 -0.381 0.000 0.782 137 L CB -0.836 41.080 42.059 -0.238 0.000 0.914 137 L HN 0.431 nan 8.230 nan 0.000 0.441 138 G N -2.983 105.722 108.800 -0.158 0.000 3.189 138 G HA2 -0.011 3.975 3.960 0.043 0.000 0.225 138 G HA3 -0.011 3.975 3.960 0.043 0.000 0.225 138 G C 0.269 175.192 174.900 0.039 0.000 1.159 138 G CA -0.324 44.757 45.100 -0.031 0.000 0.763 138 G HN 0.528 nan 8.290 nan 0.000 0.549 139 H N -0.124 118.869 119.070 -0.129 0.000 2.592 139 H HA -0.126 4.456 4.556 0.043 0.000 0.323 139 H C 0.540 175.835 175.328 -0.055 0.000 1.117 139 H CA 1.197 57.181 56.048 -0.106 0.000 1.120 139 H CB -0.943 28.759 29.762 -0.100 0.000 1.561 139 H HN 0.482 nan 8.280 nan 0.000 0.409 140 K N 0.776 121.183 120.400 0.012 0.000 2.397 140 K HA 0.293 4.639 4.320 0.043 0.000 0.202 140 K C 0.628 177.248 176.600 0.034 0.000 1.022 140 K CA -0.008 56.296 56.287 0.027 0.000 1.141 140 K CB 0.981 33.489 32.500 0.014 0.000 0.857 140 K HN 0.189 nan 8.250 nan 0.000 0.514 141 L N 1.683 122.924 121.223 0.029 0.000 2.307 141 L HA 0.259 4.625 4.340 0.043 0.000 0.282 141 L C 0.359 177.293 176.870 0.108 0.000 1.051 141 L CA -0.690 54.180 54.840 0.049 0.000 0.804 141 L CB 1.189 43.237 42.059 -0.017 0.000 1.197 141 L HN 0.104 nan 8.230 nan 0.000 0.431 142 E N 0.968 121.238 120.200 0.118 0.000 2.404 142 E HA -0.042 4.333 4.350 0.043 0.000 0.261 142 E C -1.006 175.723 176.600 0.216 0.000 1.074 142 E CA -0.132 56.359 56.400 0.152 0.000 0.917 142 E CB 0.769 30.541 29.700 0.119 0.000 0.965 142 E HN 0.346 nan 8.360 nan 0.000 0.433 143 Y N 4.469 124.835 120.300 0.110 0.000 2.667 143 Y HA 0.078 4.660 4.550 0.055 0.000 0.340 143 Y C -0.717 175.270 175.900 0.145 0.000 1.303 143 Y CA -0.227 57.955 58.100 0.136 0.000 1.769 143 Y CB -0.816 37.706 38.460 0.103 0.000 1.804 143 Y HN 0.479 nan 8.280 nan 0.000 0.451 144 N N 0.545 119.264 118.700 0.032 0.000 3.277 144 N HA 0.403 5.169 4.740 0.043 0.000 0.278 144 N C -2.314 173.289 175.510 0.154 0.000 1.544 144 N CA -1.042 52.040 53.050 0.053 0.000 0.869 144 N CB 1.348 39.885 38.487 0.083 0.000 1.584 144 N HN 0.104 nan 8.380 nan 0.000 0.564 145 Y N -0.820 119.504 120.300 0.040 0.000 2.424 145 Y HA 0.416 5.013 4.550 0.078 0.000 0.323 145 Y C -1.415 174.516 175.900 0.052 0.000 1.174 145 Y CA -0.773 57.379 58.100 0.086 0.000 1.060 145 Y CB 1.692 40.206 38.460 0.090 0.000 1.314 145 Y HN 0.557 nan 8.280 nan 0.000 0.439 146 N N 2.109 120.784 118.700 -0.041 0.000 2.493 146 N HA 0.345 5.110 4.740 0.043 0.000 0.275 146 N C -0.778 174.624 175.510 -0.179 0.000 1.186 146 N CA -0.331 52.632 53.050 -0.144 0.000 0.978 146 N CB 1.684 39.970 38.487 -0.336 0.000 1.184 146 N HN 0.469 nan 8.380 nan 0.000 0.487 147 S N 0.135 115.693 115.700 -0.237 0.000 2.601 147 S HA 0.337 4.832 4.470 0.043 0.000 0.271 147 S C -0.667 173.695 174.600 -0.397 0.000 1.305 147 S CA -0.269 57.843 58.200 -0.146 0.000 1.022 147 S CB 0.312 63.490 63.200 -0.037 0.000 0.940 147 S HN 0.506 nan 8.310 nan 0.000 0.525 148 H N 0.113 119.221 119.070 0.064 0.000 3.129 148 H HA 0.265 4.846 4.556 0.043 0.000 0.342 148 H C -1.032 174.266 175.328 -0.049 0.000 1.092 148 H CA -0.629 55.416 56.048 -0.005 0.000 1.310 148 H CB 0.991 30.739 29.762 -0.024 0.000 1.932 148 H HN 0.573 nan 8.280 nan 0.000 0.507 149 N N 1.464 120.139 118.700 -0.041 0.000 2.499 149 N HA 0.365 5.130 4.740 0.043 0.000 0.281 149 N C -0.961 174.277 175.510 -0.454 0.000 1.098 149 N CA -0.519 52.366 53.050 -0.274 0.000 0.979 149 N CB 1.734 39.804 38.487 -0.695 0.000 1.121 149 N HN 0.058 nan 8.380 nan 0.000 0.466 150 V N 3.365 122.990 119.914 -0.481 0.000 2.347 150 V HA 0.211 4.357 4.120 0.043 0.000 0.280 150 V C -0.908 174.925 176.094 -0.435 0.000 1.021 150 V CA -0.622 61.373 62.300 -0.508 0.000 0.847 150 V CB -0.021 31.468 31.823 -0.557 0.000 0.990 150 V HN 0.559 nan 8.190 nan 0.000 0.444 151 Y N 5.215 125.524 120.300 0.015 0.000 2.350 151 Y HA 0.553 5.130 4.550 0.046 0.000 0.340 151 Y C 0.326 176.220 175.900 -0.011 0.000 1.006 151 Y CA -0.465 57.651 58.100 0.028 0.000 1.166 151 Y CB 0.772 39.251 38.460 0.033 0.000 1.168 151 Y HN 0.448 nan 8.280 nan 0.000 0.502 152 I N 5.840 126.397 120.570 -0.021 0.000 2.353 152 I HA 0.413 4.609 4.170 0.043 0.000 0.293 152 I C -0.066 176.027 176.117 -0.039 0.000 0.992 152 I CA -0.558 60.697 61.300 -0.075 0.000 1.268 152 I CB 0.880 38.717 38.000 -0.272 0.000 1.387 152 I HN 0.585 nan 8.210 nan 0.000 0.478 153 M N 4.462 124.061 119.600 -0.003 0.000 2.619 153 M HA 0.790 5.296 4.480 0.043 0.000 0.297 153 M C -0.711 175.565 176.300 -0.040 0.000 1.229 153 M CA -0.931 54.371 55.300 0.002 0.000 0.860 153 M CB 1.922 34.537 32.600 0.025 0.000 1.741 153 M HN 0.479 nan 8.290 nan 0.000 0.462 154 A N 0.877 123.680 122.820 -0.028 0.000 2.520 154 A HA 0.195 4.541 4.320 0.043 0.000 0.235 154 A C -0.324 177.226 177.584 -0.057 0.000 1.065 154 A CA 0.246 52.247 52.037 -0.061 0.000 0.764 154 A CB -0.087 18.898 19.000 -0.024 0.000 1.002 154 A HN 0.830 nan 8.150 nan 0.000 0.502 155 D N 1.183 121.531 120.400 -0.086 0.000 2.502 155 D HA 0.281 4.946 4.640 0.043 0.000 0.301 155 D C 0.799 177.073 176.300 -0.044 0.000 1.202 155 D CA -0.243 53.722 54.000 -0.058 0.000 0.878 155 D CB 0.371 41.128 40.800 -0.072 0.000 1.062 155 D HN 0.539 nan 8.370 nan 0.000 0.499 156 K N 0.119 120.506 120.400 -0.022 0.000 2.057 156 K HA -0.182 4.164 4.320 0.043 0.000 0.207 156 K C 1.820 178.421 176.600 0.003 0.000 1.049 156 K CA 1.409 57.693 56.287 -0.006 0.000 0.931 156 K CB 0.210 32.712 32.500 0.004 0.000 0.714 156 K HN 0.333 nan 8.250 nan 0.000 0.440 157 Q N 0.643 120.444 119.800 0.002 0.000 2.364 157 Q HA -0.088 4.278 4.340 0.043 0.000 0.209 157 Q C 0.802 176.808 176.000 0.010 0.000 0.977 157 Q CA 1.095 56.902 55.803 0.007 0.000 0.885 157 Q CB 0.022 28.764 28.738 0.007 0.000 0.941 157 Q HN 0.172 nan 8.270 nan 0.000 0.464 158 K N 0.346 120.749 120.400 0.005 0.000 2.414 158 K HA 0.111 4.456 4.320 0.043 0.000 0.204 158 K C -0.136 176.475 176.600 0.018 0.000 1.026 158 K CA -0.124 56.169 56.287 0.011 0.000 1.108 158 K CB 0.392 32.896 32.500 0.006 0.000 0.855 158 K HN 0.052 nan 8.250 nan 0.000 0.517 159 N N 0.897 119.608 118.700 0.018 0.000 2.708 159 N HA -0.190 4.576 4.740 0.043 0.000 0.249 159 N C -0.387 175.152 175.510 0.048 0.000 1.097 159 N CA 1.148 54.224 53.050 0.043 0.000 0.710 159 N CB -0.871 37.657 38.487 0.067 0.000 1.032 159 N HN 0.509 nan 8.380 nan 0.000 0.551 160 G N -1.179 107.575 108.800 -0.076 0.000 3.003 160 G HA2 0.701 4.687 3.960 0.043 0.000 0.243 160 G HA3 0.701 4.687 3.960 0.043 0.000 0.243 160 G C -0.624 173.969 174.900 -0.511 0.000 1.176 160 G CA -0.262 44.646 45.100 -0.320 0.000 0.812 160 G HN 0.630 nan 8.290 nan 0.000 0.584 161 I N -2.656 117.524 120.570 -0.650 0.000 2.934 161 I HA 0.804 4.999 4.170 0.043 0.000 0.306 161 I C -1.198 174.792 176.117 -0.212 0.000 1.110 161 I CA -1.170 59.854 61.300 -0.460 0.000 1.019 161 I CB 2.643 40.248 38.000 -0.658 0.000 1.227 161 I HN 0.221 nan 8.210 nan 0.000 0.434 162 K N 2.984 123.326 120.400 -0.097 0.000 2.270 162 K HA 0.788 5.133 4.320 0.043 0.000 0.255 162 K C -1.534 175.099 176.600 0.054 0.000 0.936 162 K CA -0.854 55.437 56.287 0.006 0.000 0.809 162 K CB 2.787 35.305 32.500 0.031 0.000 1.131 162 K HN 0.494 nan 8.250 nan 0.000 0.427 163 V N 2.161 122.146 119.914 0.120 0.000 2.709 163 V HA 0.401 4.547 4.120 0.043 0.000 0.308 163 V C -0.779 175.443 176.094 0.212 0.000 1.062 163 V CA -0.999 61.413 62.300 0.186 0.000 0.901 163 V CB 1.905 33.873 31.823 0.241 0.000 1.003 163 V HN 0.864 nan 8.190 nan 0.000 0.425 164 N N 3.432 122.270 118.700 0.231 0.000 2.260 164 N HA 0.786 5.551 4.740 0.043 0.000 0.293 164 N C -1.716 173.933 175.510 0.232 0.000 1.058 164 N CA -0.339 52.746 53.050 0.057 0.000 0.824 164 N CB 2.653 41.123 38.487 -0.028 0.000 1.551 164 N HN 0.645 nan 8.380 nan 0.000 0.475 165 F N -0.077 119.770 119.950 -0.171 0.000 2.770 165 F HA 0.506 5.030 4.527 -0.006 0.000 0.313 165 F C -1.954 173.723 175.800 -0.205 0.000 1.154 165 F CA -1.058 56.856 58.000 -0.143 0.000 0.923 165 F CB 0.881 39.781 39.000 -0.166 0.000 1.301 165 F HN 0.131 nan 8.300 nan 0.000 0.449 166 K N 2.418 122.795 120.400 -0.038 0.000 2.270 166 K HA 0.679 5.025 4.320 0.043 0.000 0.255 166 K C -1.423 175.032 176.600 -0.242 0.000 0.936 166 K CA -0.907 55.288 56.287 -0.154 0.000 0.809 166 K CB 2.414 34.865 32.500 -0.080 0.000 1.131 166 K HN 0.463 nan 8.250 nan 0.000 0.427 167 I N 3.099 123.454 120.570 -0.359 0.000 2.404 167 I HA 0.327 4.522 4.170 0.043 0.000 0.293 167 I C -0.263 175.623 176.117 -0.385 0.000 0.992 167 I CA -0.949 59.978 61.300 -0.622 0.000 1.149 167 I CB 1.471 39.116 38.000 -0.592 0.000 1.315 167 I HN 0.467 nan 8.210 nan 0.000 0.446 168 R N 5.017 125.389 120.500 -0.213 0.000 2.265 168 R HA 0.397 4.763 4.340 0.043 0.000 0.328 168 R C -0.492 175.674 176.300 -0.224 0.000 0.969 168 R CA -0.501 55.521 56.100 -0.130 0.000 0.832 168 R CB 0.550 30.848 30.300 -0.003 0.000 1.139 168 R HN 0.377 nan 8.270 nan 0.000 0.457 169 H N 2.195 121.255 119.070 -0.016 0.000 2.604 169 H HA 0.189 4.749 4.556 0.006 0.000 0.306 169 H C -0.174 175.153 175.328 -0.003 0.000 1.075 169 H CA -0.597 55.429 56.048 -0.037 0.000 1.357 169 H CB 0.862 30.643 29.762 0.032 0.000 1.426 169 H HN 0.396 nan 8.280 nan 0.000 0.470 170 N N 3.585 122.344 118.700 0.098 0.000 2.447 170 N HA 0.024 4.790 4.740 0.043 0.000 0.263 170 N C 0.436 176.000 175.510 0.090 0.000 1.226 170 N CA 0.231 53.326 53.050 0.076 0.000 0.906 170 N CB 0.741 39.261 38.487 0.055 0.000 1.060 170 N HN 0.459 nan 8.380 nan 0.000 0.468 171 I N 1.306 121.920 120.570 0.073 0.000 2.612 171 I HA 0.023 4.218 4.170 0.043 0.000 0.295 171 I C 1.794 177.944 176.117 0.053 0.000 1.011 171 I CA -0.567 60.770 61.300 0.062 0.000 1.326 171 I CB 0.950 38.982 38.000 0.053 0.000 1.427 171 I HN 0.553 nan 8.210 nan 0.000 0.537 172 E N 2.307 122.537 120.200 0.050 0.000 2.171 172 E HA -0.271 4.105 4.350 0.043 0.000 0.197 172 E C 0.674 177.296 176.600 0.037 0.000 0.997 172 E CA 1.469 57.897 56.400 0.046 0.000 0.810 172 E CB -0.381 29.345 29.700 0.043 0.000 0.738 172 E HN 0.776 nan 8.360 nan 0.000 0.467 173 D N -0.093 120.327 120.400 0.033 0.000 2.336 173 D HA 0.045 4.711 4.640 0.043 0.000 0.229 173 D C 1.354 177.670 176.300 0.026 0.000 1.061 173 D CA 0.658 54.674 54.000 0.027 0.000 0.875 173 D CB 0.306 41.120 40.800 0.023 0.000 0.904 173 D HN 0.347 nan 8.370 nan 0.000 0.525 174 G N -0.803 108.015 108.800 0.031 0.000 2.199 174 G HA2 -0.296 3.690 3.960 0.043 0.000 0.254 174 G HA3 -0.296 3.690 3.960 0.043 0.000 0.254 174 G C 0.485 175.402 174.900 0.027 0.000 0.982 174 G CA 0.431 45.548 45.100 0.028 0.000 0.632 174 G HN 0.645 nan 8.290 nan 0.000 0.529 175 S N -0.959 114.759 115.700 0.030 0.000 2.646 175 S HA 0.793 5.289 4.470 0.043 0.000 0.273 175 S C 0.546 175.169 174.600 0.039 0.000 1.168 175 S CA 0.465 58.683 58.200 0.030 0.000 1.013 175 S CB 1.194 64.411 63.200 0.028 0.000 1.098 175 S HN 1.682 nan 8.310 nan 0.000 0.544 176 V N 0.571 120.509 119.914 0.041 0.000 2.876 176 V HA 0.736 4.882 4.120 0.043 0.000 0.312 176 V C -1.152 174.985 176.094 0.071 0.000 1.085 176 V CA -0.988 61.344 62.300 0.054 0.000 0.945 176 V CB 1.466 33.311 31.823 0.037 0.000 1.017 176 V HN 0.782 nan 8.190 nan 0.000 0.428 177 Q N 2.910 122.778 119.800 0.113 0.000 2.372 177 Q HA 0.592 4.958 4.340 0.043 0.000 0.259 177 Q C -1.125 174.974 176.000 0.165 0.000 0.993 177 Q CA -0.310 55.588 55.803 0.159 0.000 0.854 177 Q CB 1.165 30.036 28.738 0.221 0.000 1.231 177 Q HN 0.872 nan 8.270 nan 0.000 0.462 178 L N 2.726 124.010 121.223 0.101 0.000 2.380 178 L HA 0.626 4.992 4.340 0.043 0.000 0.273 178 L C -0.123 176.754 176.870 0.013 0.000 1.138 178 L CA -0.627 54.230 54.840 0.029 0.000 0.832 178 L CB 0.913 42.974 42.059 0.005 0.000 1.124 178 L HN 0.778 nan 8.230 nan 0.000 0.454 179 A N 3.098 125.852 122.820 -0.109 0.000 2.410 179 A HA 0.324 4.670 4.320 0.043 0.000 0.289 179 A C -0.810 176.640 177.584 -0.224 0.000 1.200 179 A CA -0.651 51.180 52.037 -0.344 0.000 0.751 179 A CB 0.531 19.295 19.000 -0.393 0.000 1.161 179 A HN 0.673 nan 8.150 nan 0.000 0.459 180 D N 2.016 122.289 120.400 -0.213 0.000 2.347 180 D HA 0.258 4.923 4.640 0.043 0.000 0.235 180 D C -0.716 175.440 176.300 -0.239 0.000 1.149 180 D CA 0.316 54.226 54.000 -0.151 0.000 0.850 180 D CB 0.583 41.406 40.800 0.039 0.000 1.061 180 D HN 0.585 nan 8.370 nan 0.000 0.487 181 H N 1.957 120.616 119.070 -0.685 0.000 2.489 181 H HA 0.266 4.820 4.556 -0.003 0.000 0.322 181 H C -0.742 174.111 175.328 -0.792 0.000 1.091 181 H CA -0.013 55.567 56.048 -0.780 0.000 1.291 181 H CB 0.544 29.415 29.762 -1.485 0.000 1.436 181 H HN 0.320 nan 8.280 nan 0.000 0.480 182 Y N 1.464 121.704 120.300 -0.101 0.000 2.350 182 Y HA 0.316 4.893 4.550 0.045 0.000 0.338 182 Y C 0.012 175.922 175.900 0.017 0.000 0.961 182 Y CA -0.632 57.469 58.100 0.001 0.000 1.100 182 Y CB 1.711 40.219 38.460 0.080 0.000 1.179 182 Y HN 0.552 nan 8.280 nan 0.000 0.454 183 Q N 2.915 122.823 119.800 0.179 0.000 2.389 183 Q HA 0.548 4.914 4.340 0.043 0.000 0.277 183 Q C -1.887 174.199 176.000 0.143 0.000 1.082 183 Q CA -0.939 54.966 55.803 0.170 0.000 0.810 183 Q CB 2.615 31.489 28.738 0.227 0.000 1.374 183 Q HN 0.797 nan 8.270 nan 0.000 0.422 184 Q N 1.955 121.828 119.800 0.121 0.000 2.289 184 Q HA 0.484 4.850 4.340 0.043 0.000 0.270 184 Q C -1.830 174.217 176.000 0.079 0.000 1.038 184 Q CA -0.584 55.262 55.803 0.071 0.000 0.812 184 Q CB 1.894 30.673 28.738 0.069 0.000 1.300 184 Q HN 0.656 nan 8.270 nan 0.000 0.427 185 N N 0.765 119.466 118.700 0.001 0.000 2.269 185 N HA 0.638 5.404 4.740 0.043 0.000 0.304 185 N C -1.651 173.871 175.510 0.021 0.000 1.072 185 N CA -0.516 52.562 53.050 0.046 0.000 0.802 185 N CB 2.275 40.756 38.487 -0.010 0.000 1.348 185 N HN 0.547 nan 8.380 nan 0.000 0.484 186 T N -2.010 112.673 114.554 0.216 0.000 2.952 186 T HA 0.576 4.952 4.350 0.043 0.000 0.305 186 T C -3.105 171.817 174.700 0.369 0.000 1.064 186 T CA -1.960 60.286 62.100 0.243 0.000 1.008 186 T CB 2.245 71.200 68.868 0.145 0.000 1.078 186 T HN 0.170 nan 8.240 nan 0.000 0.459 187 P HA 0.273 nan 4.420 nan 0.000 0.269 187 P C 0.533 177.942 177.300 0.182 0.000 1.215 187 P CA -0.444 62.809 63.100 0.255 0.000 0.780 187 P CB 1.151 32.942 31.700 0.151 0.000 0.898 188 I N 0.533 121.193 120.570 0.149 0.000 2.480 188 I HA 0.009 4.205 4.170 0.043 0.000 0.251 188 I C 1.722 177.885 176.117 0.077 0.000 1.124 188 I CA 0.793 62.157 61.300 0.105 0.000 1.444 188 I CB -0.582 37.468 38.000 0.085 0.000 1.098 188 I HN 0.440 nan 8.210 nan 0.000 0.428 189 G N -0.238 108.602 108.800 0.067 0.000 2.634 189 G HA2 -0.069 3.916 3.960 0.043 0.000 0.255 189 G HA3 -0.069 3.916 3.960 0.043 0.000 0.255 189 G C -0.021 174.907 174.900 0.046 0.000 1.205 189 G CA -0.021 45.108 45.100 0.047 0.000 0.884 189 G HN 0.141 nan 8.290 nan 0.000 0.549 190 D N -1.278 119.143 120.400 0.034 0.000 2.349 190 D HA 0.182 4.848 4.640 0.043 0.000 0.214 190 D C 1.465 177.781 176.300 0.026 0.000 1.063 190 D CA 0.442 54.461 54.000 0.032 0.000 0.847 190 D CB -0.018 40.798 40.800 0.026 0.000 0.933 190 D HN 0.467 nan 8.370 nan 0.000 0.513 191 G N 0.399 109.211 108.800 0.020 0.000 2.547 191 G HA2 0.466 4.452 3.960 0.043 0.000 0.291 191 G HA3 0.466 4.452 3.960 0.043 0.000 0.291 191 G C -2.140 172.766 174.900 0.011 0.000 1.211 191 G CA -0.916 44.191 45.100 0.012 0.000 0.950 191 G HN 0.041 nan 8.290 nan 0.000 0.504 192 P HA 0.336 nan 4.420 nan 0.000 0.272 192 P C -0.285 177.008 177.300 -0.011 0.000 1.223 192 P CA -0.189 62.913 63.100 0.004 0.000 0.784 192 P CB 1.241 32.940 31.700 -0.002 0.000 0.923 193 V N -0.985 118.930 119.914 0.002 0.000 3.040 193 V HA 0.490 4.636 4.120 0.043 0.000 0.312 193 V C -0.295 175.803 176.094 0.007 0.000 1.115 193 V CA -1.312 60.970 62.300 -0.029 0.000 0.998 193 V CB 1.664 33.477 31.823 -0.018 0.000 1.042 193 V HN 0.281 nan 8.190 nan 0.000 0.433 194 L N 3.209 124.415 121.223 -0.030 0.000 2.369 194 L HA 0.428 4.793 4.340 0.043 0.000 0.279 194 L C -0.420 176.520 176.870 0.115 0.000 1.108 194 L CA -0.032 54.808 54.840 0.001 0.000 0.852 194 L CB 0.504 42.515 42.059 -0.080 0.000 1.169 194 L HN 0.488 nan 8.230 nan 0.000 0.452 195 L N 6.282 127.570 121.223 0.109 0.000 2.282 195 L HA 0.504 4.870 4.340 0.043 0.000 0.288 195 L C -2.010 174.939 176.870 0.133 0.000 1.033 195 L CA -1.838 53.068 54.840 0.110 0.000 0.807 195 L CB 1.407 43.506 42.059 0.066 0.000 1.209 195 L HN 0.406 nan 8.230 nan 0.000 0.423 196 P HA 0.260 nan 4.420 nan 0.000 0.284 196 P C -1.104 176.254 177.300 0.097 0.000 1.258 196 P CA -0.692 62.543 63.100 0.226 0.000 0.824 196 P CB 1.054 32.938 31.700 0.307 0.000 1.038 197 D N 0.880 121.201 120.400 -0.132 0.000 2.400 197 D HA 0.038 4.704 4.640 0.043 0.000 0.238 197 D C 0.251 176.567 176.300 0.027 0.000 1.157 197 D CA 0.388 54.289 54.000 -0.165 0.000 0.889 197 D CB -0.050 40.500 40.800 -0.417 0.000 1.199 197 D HN 0.235 nan 8.370 nan 0.000 0.436 198 N N 2.309 121.041 118.700 0.054 0.000 2.301 198 N HA -0.027 4.739 4.740 0.043 0.000 0.267 198 N C 0.146 175.770 175.510 0.190 0.000 1.304 198 N CA 0.690 53.805 53.050 0.109 0.000 0.851 198 N CB 0.017 38.555 38.487 0.084 0.000 1.070 198 N HN 0.453 nan 8.380 nan 0.000 0.483 199 H N -0.379 118.742 119.070 0.085 0.000 2.928 199 H HA 0.469 5.052 4.556 0.044 0.000 0.285 199 H C -1.148 174.269 175.328 0.147 0.000 1.438 199 H CA -0.879 55.205 56.048 0.060 0.000 1.176 199 H CB 0.739 30.466 29.762 -0.057 0.000 1.864 199 H HN 0.471 nan 8.280 nan 0.000 0.567 200 Y N -0.463 119.814 120.300 -0.039 0.000 2.609 200 Y HA 0.691 5.263 4.550 0.038 0.000 0.342 200 Y C -1.628 174.165 175.900 -0.179 0.000 1.058 200 Y CA -1.485 56.453 58.100 -0.269 0.000 1.055 200 Y CB 1.488 39.637 38.460 -0.519 0.000 1.292 200 Y HN 0.498 nan 8.280 nan 0.000 0.476 201 L N 2.535 123.726 121.223 -0.052 0.000 2.307 201 L HA 0.537 4.902 4.340 0.043 0.000 0.284 201 L C -0.453 176.473 176.870 0.093 0.000 1.023 201 L CA -0.894 53.904 54.840 -0.070 0.000 0.810 201 L CB 1.970 44.014 42.059 -0.026 0.000 1.231 201 L HN 0.727 nan 8.230 nan 0.000 0.423 202 S N 2.022 117.743 115.700 0.035 0.000 2.438 202 S HA 0.498 4.994 4.470 0.043 0.000 0.293 202 S C -0.938 173.661 174.600 -0.001 0.000 1.141 202 S CA -0.351 57.909 58.200 0.100 0.000 1.080 202 S CB 0.366 63.636 63.200 0.116 0.000 0.978 202 S HN 0.218 nan 8.310 nan 0.000 0.479 203 Y N 2.065 122.360 120.300 -0.008 0.000 2.352 203 Y HA 0.455 5.046 4.550 0.067 0.000 0.339 203 Y C 0.230 176.167 175.900 0.062 0.000 0.992 203 Y CA -0.747 57.363 58.100 0.016 0.000 1.100 203 Y CB 1.420 39.871 38.460 -0.015 0.000 1.192 203 Y HN 0.514 nan 8.280 nan 0.000 0.458 204 Q N 1.410 121.334 119.800 0.207 0.000 2.353 204 Q HA 0.729 5.095 4.340 0.043 0.000 0.268 204 Q C -1.216 174.914 176.000 0.217 0.000 1.045 204 Q CA -0.816 55.111 55.803 0.208 0.000 0.811 204 Q CB 2.289 31.131 28.738 0.175 0.000 1.305 204 Q HN 0.528 nan 8.270 nan 0.000 0.447 205 S N 0.732 116.545 115.700 0.188 0.000 2.538 205 S HA 0.879 5.374 4.470 0.043 0.000 0.288 205 S C -1.339 173.326 174.600 0.109 0.000 1.108 205 S CA -0.899 57.356 58.200 0.093 0.000 0.971 205 S CB 1.751 64.878 63.200 -0.122 0.000 1.041 205 S HN 0.646 nan 8.310 nan 0.000 0.483 206 A N 3.309 126.173 122.820 0.074 0.000 2.330 206 A HA 0.775 5.121 4.320 0.043 0.000 0.313 206 A C -0.861 176.735 177.584 0.021 0.000 1.124 206 A CA -0.651 51.429 52.037 0.072 0.000 0.774 206 A CB 0.554 19.612 19.000 0.097 0.000 1.198 206 A HN 0.789 nan 8.150 nan 0.000 0.465 207 L N 2.476 123.683 121.223 -0.027 0.000 2.325 207 L HA 0.754 5.120 4.340 0.043 0.000 0.278 207 L C 0.533 177.417 176.870 0.024 0.000 1.023 207 L CA -0.376 54.385 54.840 -0.133 0.000 0.811 207 L CB 1.783 43.490 42.059 -0.587 0.000 1.249 207 L HN 0.948 nan 8.230 nan 0.000 0.431 208 S N 1.786 117.580 115.700 0.158 0.000 2.752 208 S HA 0.678 5.174 4.470 0.043 0.000 0.284 208 S C -1.373 173.358 174.600 0.217 0.000 1.189 208 S CA -1.075 57.268 58.200 0.238 0.000 0.835 208 S CB 2.639 65.913 63.200 0.123 0.000 1.192 208 S HN 0.395 nan 8.310 nan 0.000 0.506 209 K N 1.225 121.702 120.400 0.128 0.000 2.427 209 K HA 0.446 4.791 4.320 0.043 0.000 0.252 209 K C -1.803 174.929 176.600 0.219 0.000 0.931 209 K CA -0.451 55.896 56.287 0.099 0.000 0.793 209 K CB 1.870 34.337 32.500 -0.056 0.000 1.211 209 K HN 0.804 nan 8.250 nan 0.000 0.426 210 D N 3.753 124.403 120.400 0.416 0.000 2.338 210 D HA 0.134 4.799 4.640 0.043 0.000 0.255 210 D C -1.546 174.768 176.300 0.024 0.000 1.237 210 D CA -1.966 52.069 54.000 0.059 0.000 0.883 210 D CB 1.218 41.917 40.800 -0.170 0.000 1.087 210 D HN 0.071 nan 8.370 nan 0.000 0.485 211 P HA -0.080 nan 4.420 nan 0.000 0.221 211 P C 0.245 177.534 177.300 -0.019 0.000 1.145 211 P CA 0.795 63.900 63.100 0.007 0.000 0.795 211 P CB 0.286 31.987 31.700 0.002 0.000 0.775 212 N N -0.477 118.191 118.700 -0.052 0.000 2.238 212 N HA 0.045 4.811 4.740 0.043 0.000 0.222 212 N C 0.004 175.455 175.510 -0.098 0.000 1.133 212 N CA 0.141 53.154 53.050 -0.062 0.000 0.854 212 N CB 0.326 38.777 38.487 -0.060 0.000 1.041 212 N HN 0.193 nan 8.380 nan 0.000 0.510 213 E N 1.146 121.259 120.200 -0.145 0.000 2.129 213 E HA 0.225 4.600 4.350 0.043 0.000 0.268 213 E C 0.545 177.085 176.600 -0.100 0.000 0.900 213 E CA -0.412 55.846 56.400 -0.236 0.000 0.755 213 E CB 0.793 30.092 29.700 -0.668 0.000 1.117 213 E HN -0.220 nan 8.360 nan 0.000 0.410 214 K N 3.295 123.664 120.400 -0.052 0.000 2.314 214 K HA 0.153 4.499 4.320 0.043 0.000 0.198 214 K C 0.281 176.911 176.600 0.049 0.000 1.045 214 K CA 0.311 56.603 56.287 0.008 0.000 0.988 214 K CB 0.118 32.619 32.500 0.001 0.000 0.783 214 K HN 0.401 nan 8.250 nan 0.000 0.484 215 R N 1.445 121.971 120.500 0.043 0.000 2.637 215 R HA 0.083 4.449 4.340 0.043 0.000 0.269 215 R C 0.010 176.444 176.300 0.223 0.000 1.089 215 R CA -0.578 55.584 56.100 0.104 0.000 1.177 215 R CB 0.269 30.621 30.300 0.085 0.000 1.091 215 R HN -0.080 nan 8.270 nan 0.000 0.540 216 D N 1.521 122.070 120.400 0.248 0.000 2.383 216 D HA 0.032 4.698 4.640 0.043 0.000 0.252 216 D C -0.504 176.078 176.300 0.470 0.000 1.166 216 D CA 0.579 54.789 54.000 0.349 0.000 0.879 216 D CB 0.373 41.386 40.800 0.355 0.000 1.164 216 D HN 0.551 nan 8.370 nan 0.000 0.462 217 H N 1.515 120.598 119.070 0.021 0.000 2.948 217 H HA 0.518 5.100 4.556 0.043 0.000 0.315 217 H C -1.702 172.957 175.328 -1.116 0.000 1.360 217 H CA -1.083 54.684 56.048 -0.468 0.000 1.125 217 H CB 0.946 30.580 29.762 -0.213 0.000 1.844 217 H HN 0.427 nan 8.280 nan 0.000 0.529 218 M N 2.205 121.227 119.600 -0.964 0.000 2.322 218 M HA 0.417 4.923 4.480 0.043 0.000 0.285 218 M C -2.142 174.110 176.300 -0.080 0.000 1.119 218 M CA -0.735 54.202 55.300 -0.606 0.000 0.953 218 M CB 2.147 34.368 32.600 -0.632 0.000 1.701 218 M HN 0.390 nan 8.290 nan 0.000 0.479 219 V N 5.135 125.064 119.914 0.025 0.000 2.394 219 V HA 0.574 4.720 4.120 0.043 0.000 0.282 219 V C -0.971 175.158 176.094 0.059 0.000 1.031 219 V CA -0.698 61.624 62.300 0.036 0.000 0.881 219 V CB 1.597 33.448 31.823 0.048 0.000 0.982 219 V HN 0.738 nan 8.190 nan 0.000 0.451 220 L N 6.758 128.016 121.223 0.059 0.000 2.356 220 L HA 0.740 5.106 4.340 0.043 0.000 0.277 220 L C -1.177 175.689 176.870 -0.006 0.000 0.996 220 L CA -0.417 54.473 54.840 0.085 0.000 0.822 220 L CB 1.606 43.834 42.059 0.282 0.000 1.256 220 L HN 0.591 nan 8.230 nan 0.000 0.413 221 L N 4.669 125.877 121.223 -0.024 0.000 2.325 221 L HA 0.648 5.014 4.340 0.043 0.000 0.281 221 L C -0.944 175.864 176.870 -0.104 0.000 1.004 221 L CA 0.171 54.953 54.840 -0.097 0.000 0.823 221 L CB 1.501 43.536 42.059 -0.040 0.000 1.236 221 L HN 0.738 nan 8.230 nan 0.000 0.415 222 E N 4.241 124.291 120.200 -0.249 0.000 2.288 222 E HA 0.491 4.867 4.350 0.043 0.000 0.268 222 E C -1.701 174.619 176.600 -0.467 0.000 0.885 222 E CA -0.556 55.743 56.400 -0.168 0.000 0.767 222 E CB 2.374 32.049 29.700 -0.043 0.000 1.220 222 E HN 0.418 nan 8.360 nan 0.000 0.427 223 F N 0.704 120.626 119.950 -0.046 0.000 2.540 223 F HA 0.459 5.015 4.527 0.048 0.000 0.317 223 F C -0.451 175.218 175.800 -0.219 0.000 1.104 223 F CA -0.832 57.117 58.000 -0.085 0.000 0.913 223 F CB 1.890 40.867 39.000 -0.038 0.000 1.170 223 F HN 0.071 nan 8.300 nan 0.000 0.450 224 V N 1.977 121.817 119.914 -0.123 0.000 2.567 224 V HA 0.536 4.682 4.120 0.043 0.000 0.298 224 V C -0.782 175.173 176.094 -0.231 0.000 1.047 224 V CA -0.633 61.419 62.300 -0.414 0.000 0.880 224 V CB 1.942 33.307 31.823 -0.763 0.000 1.009 224 V HN 0.802 nan 8.190 nan 0.000 0.429 225 T N 3.745 118.163 114.554 -0.226 0.000 2.841 225 T HA 0.715 5.090 4.350 0.043 0.000 0.285 225 T C 0.165 174.675 174.700 -0.316 0.000 0.991 225 T CA -0.272 61.702 62.100 -0.210 0.000 0.966 225 T CB 1.804 70.604 68.868 -0.114 0.000 0.962 225 T HN 0.965 nan 8.240 nan 0.000 0.438 226 A N 2.434 124.961 122.820 -0.489 0.000 2.407 226 A HA 0.845 5.191 4.320 0.043 0.000 0.248 226 A C 0.388 177.685 177.584 -0.478 0.000 1.082 226 A CA -0.181 51.489 52.037 -0.612 0.000 0.785 226 A CB 0.046 18.310 19.000 -1.228 0.000 1.020 226 A HN 1.219 nan 8.150 nan 0.000 0.489 227 A N -0.102 122.348 122.820 -0.615 0.000 2.529 227 A HA 0.814 5.160 4.320 0.043 0.000 0.296 227 A C 0.668 177.874 177.584 -0.631 0.000 1.205 227 A CA -0.028 51.650 52.037 -0.598 0.000 0.671 227 A CB 0.095 18.703 19.000 -0.655 0.000 1.301 227 A HN 2.621 nan 8.150 nan 0.000 0.450 228 G N -1.474 107.150 108.800 -0.294 0.000 2.179 228 G HA2 -0.106 3.880 3.960 0.043 0.000 0.220 228 G HA3 -0.106 3.880 3.960 0.043 0.000 0.220 228 G C -0.072 174.879 174.900 0.085 0.000 0.990 228 G CA 0.235 45.336 45.100 0.000 0.000 0.646 228 G HN 1.136 nan 8.290 nan 0.000 0.517 229 I N 3.099 123.705 120.570 0.060 0.000 2.428 229 I HA 0.316 4.512 4.170 0.043 0.000 0.279 229 I C 1.216 177.468 176.117 0.226 0.000 1.040 229 I CA -0.213 61.154 61.300 0.113 0.000 1.171 229 I CB 1.068 39.105 38.000 0.062 0.000 1.312 229 I HN 0.278 nan 8.210 nan 0.000 0.470 230 T N 0.000 114.638 114.554 0.141 0.000 3.816 230 T HA 0.000 4.376 4.350 0.043 0.000 0.228 230 T CA 0.000 62.138 62.100 0.064 0.000 1.349 230 T CB 0.000 68.883 68.868 0.024 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658