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 2b9n_1_H DATA FIRST_RESID 7 DATA SEQUENCE PIEIPAGVTV TVNGNTVTVK GPKGELTRTF HPDMTITVEG NVITVTRPSD DATA SEQUENCE EKHHRALHGT TRSLLANMVE GVSKGYEKAL ELVGVGYRAS KQGKKLVLSV DATA SEQUENCE GYSHPVEIEP EEGLEIEVPS QTKIIVKGAD KQRVGELAAN IRAVRPPEPY DATA SEQUENCE KGKGIRYEGE LVRL 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.294 177.300 -0.010 0.000 1.155 7 P CA 0.000 63.093 63.100 -0.013 0.000 0.800 7 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 8 I N 0.358 120.917 120.570 -0.018 0.000 3.747 8 I HA 0.554 4.724 4.170 0.000 0.000 0.292 8 I C -0.263 175.842 176.117 -0.020 0.000 1.173 8 I CA -1.149 60.142 61.300 -0.015 0.000 1.233 8 I CB 1.405 39.398 38.000 -0.012 0.000 1.254 8 I HN 0.341 nan 8.210 nan 0.000 0.419 9 E N 0.595 120.783 120.200 -0.020 0.000 2.433 9 E HA 0.748 5.098 4.350 0.000 0.000 0.264 9 E C -1.192 175.394 176.600 -0.024 0.000 0.960 9 E CA -0.738 55.650 56.400 -0.021 0.000 0.866 9 E CB 2.608 32.299 29.700 -0.016 0.000 1.615 9 E HN 0.484 nan 8.360 nan 0.000 0.442 10 I N 0.035 120.593 120.570 -0.021 0.000 2.860 10 I HA 0.218 4.388 4.170 0.000 0.000 0.297 10 I C -2.387 173.721 176.117 -0.016 0.000 1.625 10 I CA -1.508 59.780 61.300 -0.020 0.000 0.773 10 I CB 0.779 38.763 38.000 -0.026 0.000 1.973 10 I HN 0.347 nan 8.210 nan 0.000 0.588 11 P HA -0.205 nan 4.420 nan 0.000 0.223 11 P C 0.425 177.719 177.300 -0.011 0.000 1.031 11 P CA 0.839 63.931 63.100 -0.013 0.000 0.993 11 P CB 0.260 31.952 31.700 -0.014 0.000 0.599 12 A N -1.207 121.607 122.820 -0.010 0.000 2.253 12 A HA 0.543 4.863 4.320 0.000 0.000 0.316 12 A C 1.007 178.588 177.584 -0.006 0.000 1.327 12 A CA 0.235 52.268 52.037 -0.008 0.000 0.917 12 A CB -0.151 18.844 19.000 -0.008 0.000 1.162 12 A HN 0.718 nan 8.150 nan 0.000 0.535 13 G N 1.364 110.162 108.800 -0.005 0.000 2.213 13 G HA2 -0.216 3.744 3.960 0.000 0.000 0.236 13 G HA3 -0.216 3.744 3.960 0.000 0.000 0.236 13 G C 0.485 175.384 174.900 -0.001 0.000 0.991 13 G CA 0.032 45.131 45.100 -0.002 0.000 0.629 13 G HN 1.356 nan 8.290 nan 0.000 0.517 14 V N 3.000 122.912 119.914 -0.003 0.000 2.248 14 V HA 0.202 4.322 4.120 0.000 0.000 0.230 14 V C 1.596 177.688 176.094 -0.003 0.000 1.383 14 V CA 1.431 63.729 62.300 -0.002 0.000 1.442 14 V CB -0.795 31.023 31.823 -0.008 0.000 1.472 14 V HN 0.673 nan 8.190 nan 0.000 0.490 15 T N 4.102 118.657 114.554 0.002 0.000 2.822 15 T HA 0.160 4.510 4.350 0.000 0.000 0.288 15 T C -0.318 174.384 174.700 0.003 0.000 0.991 15 T CA 0.039 62.141 62.100 0.003 0.000 1.176 15 T CB 0.094 68.966 68.868 0.007 0.000 0.951 15 T HN 0.295 nan 8.240 nan 0.000 0.526 16 V N 5.898 125.811 119.914 -0.002 0.000 2.483 16 V HA 0.493 4.613 4.120 0.000 0.000 0.297 16 V C 0.121 176.215 176.094 -0.001 0.000 1.027 16 V CA -0.773 61.523 62.300 -0.007 0.000 0.855 16 V CB 2.205 34.014 31.823 -0.024 0.000 0.995 16 V HN 1.009 nan 8.190 nan 0.000 0.424 17 T N 4.106 118.665 114.554 0.010 0.000 2.930 17 T HA 0.352 4.702 4.350 0.000 0.000 0.313 17 T C -0.429 174.289 174.700 0.029 0.000 1.019 17 T CA -0.315 61.795 62.100 0.017 0.000 1.004 17 T CB 1.406 70.287 68.868 0.022 0.000 0.987 17 T HN 0.281 nan 8.240 nan 0.000 0.456 18 V N 6.381 126.310 119.914 0.024 0.000 2.270 18 V HA 0.338 4.458 4.120 0.000 0.000 0.263 18 V C 0.286 176.410 176.094 0.049 0.000 1.066 18 V CA -0.855 61.471 62.300 0.043 0.000 0.857 18 V CB -0.397 31.441 31.823 0.025 0.000 1.099 18 V HN 0.861 nan 8.190 nan 0.000 0.476 19 N N 2.771 121.506 118.700 0.058 0.000 2.321 19 N HA 0.542 5.282 4.740 0.000 0.000 0.299 19 N C 0.963 176.509 175.510 0.059 0.000 1.048 19 N CA -0.094 52.986 53.050 0.050 0.000 0.836 19 N CB 2.362 40.871 38.487 0.038 0.000 1.269 19 N HN 0.519 nan 8.380 nan 0.000 0.486 20 G N 2.511 111.342 108.800 0.052 0.000 2.587 20 G HA2 -0.478 3.482 3.960 0.000 0.000 0.246 20 G HA3 -0.478 3.482 3.960 0.000 0.000 0.246 20 G C 0.608 175.552 174.900 0.073 0.000 1.058 20 G CA 1.446 46.578 45.100 0.052 0.000 0.658 20 G HN 1.276 nan 8.290 nan 0.000 0.538 21 N N -3.101 115.658 118.700 0.099 0.000 2.520 21 N HA -0.095 4.645 4.740 0.000 0.000 0.175 21 N C -0.171 175.446 175.510 0.178 0.000 1.631 21 N CA 1.070 54.210 53.050 0.150 0.000 3.225 21 N CB -1.290 37.276 38.487 0.132 0.000 1.492 21 N HN 0.626 nan 8.380 nan 0.000 1.113 22 T N 1.659 116.294 114.554 0.135 0.000 2.845 22 T HA 0.609 4.959 4.350 0.000 0.000 0.288 22 T C -0.151 174.659 174.700 0.183 0.000 0.980 22 T CA -0.245 61.943 62.100 0.147 0.000 1.071 22 T CB 2.488 71.406 68.868 0.083 0.000 0.941 22 T HN 0.065 nan 8.240 nan 0.000 0.487 23 V N 4.172 124.255 119.914 0.281 0.000 2.313 23 V HA 0.339 4.459 4.120 0.000 0.000 0.278 23 V C 0.607 176.792 176.094 0.151 0.000 1.017 23 V CA -0.907 61.505 62.300 0.188 0.000 0.823 23 V CB 1.258 33.138 31.823 0.095 0.000 1.010 23 V HN 1.112 nan 8.190 nan 0.000 0.443 24 T N 2.825 117.431 114.554 0.086 0.000 2.723 24 T HA 0.570 4.920 4.350 0.000 0.000 0.297 24 T C -0.463 174.267 174.700 0.049 0.000 0.925 24 T CA -0.513 61.627 62.100 0.067 0.000 1.030 24 T CB 0.870 69.767 68.868 0.048 0.000 0.905 24 T HN 0.230 nan 8.240 nan 0.000 0.502 25 V N 4.201 124.149 119.914 0.056 0.000 2.334 25 V HA 0.455 4.575 4.120 0.000 0.000 0.281 25 V C -0.017 176.099 176.094 0.036 0.000 1.016 25 V CA -0.880 61.444 62.300 0.040 0.000 0.832 25 V CB 0.999 32.849 31.823 0.046 0.000 0.999 25 V HN 0.773 nan 8.190 nan 0.000 0.439 26 K N 3.015 123.430 120.400 0.025 0.000 2.159 26 K HA 0.840 5.160 4.320 0.000 0.000 0.266 26 K C 0.377 176.987 176.600 0.017 0.000 0.975 26 K CA 0.042 56.342 56.287 0.021 0.000 0.865 26 K CB 1.948 34.458 32.500 0.017 0.000 1.087 26 K HN 0.873 nan 8.250 nan 0.000 0.446 27 G N 1.811 110.621 108.800 0.017 0.000 2.731 27 G HA2 0.350 4.310 3.960 0.000 0.000 0.309 27 G HA3 0.350 4.310 3.960 0.000 0.000 0.309 27 G C -2.293 172.614 174.900 0.011 0.000 1.273 27 G CA -0.839 44.268 45.100 0.012 0.000 0.798 27 G HN 0.418 nan 8.290 nan 0.000 0.509 28 P HA -0.016 nan 4.420 nan 0.000 0.207 28 P C 0.761 178.067 177.300 0.010 0.000 1.072 28 P CA 1.153 64.257 63.100 0.006 0.000 0.798 28 P CB -0.035 31.666 31.700 0.002 0.000 0.570 29 K N -0.417 119.989 120.400 0.009 0.000 2.665 29 K HA 0.299 4.619 4.320 0.000 0.000 0.214 29 K C 0.769 177.383 176.600 0.022 0.000 1.032 29 K CA 0.224 56.519 56.287 0.014 0.000 1.198 29 K CB -0.819 31.688 32.500 0.011 0.000 0.941 29 K HN 0.249 nan 8.250 nan 0.000 0.491 30 G N 1.319 110.133 108.800 0.024 0.000 4.864 30 G HA2 0.053 4.013 3.960 0.000 0.000 0.280 30 G HA3 0.053 4.013 3.960 0.000 0.000 0.280 30 G C -1.124 173.798 174.900 0.037 0.000 1.239 30 G CA -0.508 44.613 45.100 0.036 0.000 0.951 30 G HN 0.308 nan 8.290 nan 0.000 0.583 31 E N 1.003 121.221 120.200 0.031 0.000 2.238 31 E HA 0.319 4.669 4.350 0.000 0.000 0.264 31 E C -0.437 176.184 176.600 0.035 0.000 1.136 31 E CA 0.167 56.585 56.400 0.030 0.000 0.929 31 E CB 1.136 30.850 29.700 0.023 0.000 1.010 31 E HN 0.422 nan 8.360 nan 0.000 0.440 32 L N 2.737 123.985 121.223 0.042 0.000 2.445 32 L HA 0.517 4.857 4.340 0.000 0.000 0.262 32 L C -1.038 175.866 176.870 0.057 0.000 0.974 32 L CA -0.469 54.401 54.840 0.051 0.000 0.822 32 L CB 2.298 44.397 42.059 0.067 0.000 1.339 32 L HN 0.447 nan 8.230 nan 0.000 0.409 33 T N 1.403 115.988 114.554 0.052 0.000 2.934 33 T HA 0.498 4.848 4.350 0.000 0.000 0.328 33 T C -0.534 174.200 174.700 0.056 0.000 1.068 33 T CA -0.657 61.478 62.100 0.059 0.000 1.018 33 T CB 1.085 69.977 68.868 0.039 0.000 1.009 33 T HN 0.833 nan 8.240 nan 0.000 0.471 34 R N 1.995 122.559 120.500 0.107 0.000 2.797 34 R HA 0.765 5.105 4.340 0.000 0.000 0.251 34 R C -0.054 176.243 176.300 -0.004 0.000 1.107 34 R CA -0.617 55.507 56.100 0.040 0.000 1.084 34 R CB 1.413 31.791 30.300 0.129 0.000 1.205 34 R HN 0.810 nan 8.270 nan 0.000 0.515 35 T N -1.447 112.913 114.554 -0.322 0.000 2.943 35 T HA 0.601 4.951 4.350 0.000 0.000 0.284 35 T C -0.480 173.761 174.700 -0.764 0.000 1.015 35 T CA -0.525 61.389 62.100 -0.309 0.000 1.042 35 T CB 0.992 69.701 68.868 -0.265 0.000 1.055 35 T HN 0.390 nan 8.240 nan 0.000 0.500 36 F N 1.695 121.605 119.950 -0.066 0.000 3.483 36 F HA 0.225 4.752 4.527 0.000 0.000 0.402 36 F C -0.353 175.539 175.800 0.154 0.000 1.202 36 F CA -0.911 56.986 58.000 -0.173 0.000 1.337 36 F CB 0.145 39.123 39.000 -0.037 0.000 2.157 36 F HN 0.995 nan 8.300 nan 0.000 0.723 37 H N 0.400 119.565 119.070 0.158 0.000 2.905 37 H HA -0.164 4.392 4.556 0.000 0.000 0.269 37 H C -2.539 172.875 175.328 0.144 0.000 0.808 37 H CA -0.179 55.950 56.048 0.135 0.000 1.373 37 H CB -0.482 29.372 29.762 0.154 0.000 1.152 37 H HN 0.309 nan 8.280 nan 0.000 0.593 38 P HA 0.050 nan 4.420 nan 0.000 0.245 38 P C 0.514 177.866 177.300 0.086 0.000 1.199 38 P CA 0.812 63.994 63.100 0.136 0.000 0.807 38 P CB 0.447 32.204 31.700 0.095 0.000 1.002 39 D N 0.552 121.010 120.400 0.097 0.000 2.841 39 D HA 0.159 4.799 4.640 0.000 0.000 0.244 39 D C 0.365 176.650 176.300 -0.025 0.000 1.228 39 D CA 0.236 54.261 54.000 0.041 0.000 0.872 39 D CB -0.499 40.342 40.800 0.069 0.000 1.082 39 D HN -0.046 nan 8.370 nan 0.000 0.457 40 M N -3.186 116.399 119.600 -0.025 0.000 3.680 40 M HA 0.350 4.830 4.480 0.000 0.000 0.366 40 M C -1.367 174.975 176.300 0.071 0.000 1.528 40 M CA -0.895 54.407 55.300 0.002 0.000 0.916 40 M CB 0.179 32.698 32.600 -0.134 0.000 2.272 40 M HN -0.322 nan 8.290 nan 0.000 0.517 41 T N 2.517 117.168 114.554 0.163 0.000 2.786 41 T HA 0.800 5.150 4.350 0.000 0.000 0.283 41 T C 0.270 174.884 174.700 -0.143 0.000 0.992 41 T CA -0.689 61.407 62.100 -0.007 0.000 0.954 41 T CB 0.394 69.254 68.868 -0.013 0.000 0.934 41 T HN 0.842 nan 8.240 nan 0.000 0.440 42 I N 1.376 121.896 120.570 -0.084 0.000 3.138 42 I HA 0.658 4.828 4.170 0.000 0.000 0.288 42 I C -0.136 175.914 176.117 -0.113 0.000 1.148 42 I CA -0.414 60.830 61.300 -0.094 0.000 1.315 42 I CB 0.762 38.747 38.000 -0.024 0.000 1.426 42 I HN 0.640 nan 8.210 nan 0.000 0.615 43 T N 2.356 116.841 114.554 -0.115 0.000 3.335 43 T HA 0.610 4.960 4.350 0.000 0.000 0.321 43 T C -0.791 173.860 174.700 -0.083 0.000 0.960 43 T CA -0.711 61.330 62.100 -0.098 0.000 1.034 43 T CB 0.870 69.667 68.868 -0.119 0.000 1.040 43 T HN 0.990 nan 8.240 nan 0.000 0.454 44 V N 2.033 121.912 119.914 -0.059 0.000 3.023 44 V HA 0.709 4.829 4.120 0.000 0.000 0.294 44 V C -1.671 174.402 176.094 -0.036 0.000 1.324 44 V CA -0.578 61.692 62.300 -0.050 0.000 0.979 44 V CB 2.407 34.201 31.823 -0.048 0.000 1.093 44 V HN 0.948 nan 8.190 nan 0.000 0.434 45 E N 3.805 123.986 120.200 -0.031 0.000 2.801 45 E HA 0.484 4.834 4.350 0.000 0.000 0.212 45 E C 0.927 177.515 176.600 -0.019 0.000 0.963 45 E CA 0.677 57.063 56.400 -0.023 0.000 1.247 45 E CB 1.113 30.800 29.700 -0.023 0.000 1.076 45 E HN 1.621 nan 8.360 nan 0.000 0.504 46 G N 2.095 110.883 108.800 -0.020 0.000 2.284 46 G HA2 -0.375 3.585 3.960 0.000 0.000 0.247 46 G HA3 -0.375 3.585 3.960 0.000 0.000 0.247 46 G C 0.855 175.746 174.900 -0.016 0.000 1.012 46 G CA 0.689 45.779 45.100 -0.016 0.000 0.618 46 G HN 0.366 nan 8.290 nan 0.000 0.521 47 N N -0.492 118.198 118.700 -0.017 0.000 2.118 47 N HA 0.321 5.061 4.740 0.000 0.000 0.226 47 N C 0.872 176.371 175.510 -0.018 0.000 1.305 47 N CA 1.362 54.403 53.050 -0.016 0.000 0.890 47 N CB 0.530 39.009 38.487 -0.013 0.000 1.118 47 N HN 1.422 nan 8.380 nan 0.000 0.511 48 V N -2.608 117.292 119.914 -0.023 0.000 6.351 48 V HA 0.637 4.757 4.120 0.000 0.000 0.074 48 V C -1.163 174.909 176.094 -0.035 0.000 0.933 48 V CA -0.070 62.214 62.300 -0.026 0.000 1.115 48 V CB 0.138 31.948 31.823 -0.023 0.000 2.159 48 V HN 0.168 nan 8.190 nan 0.000 0.475 49 I N -3.082 117.465 120.570 -0.039 0.000 1.556 49 I HA 0.489 4.659 4.170 0.000 0.000 0.310 49 I C -0.607 175.477 176.117 -0.055 0.000 3.206 49 I CA 0.292 61.560 61.300 -0.053 0.000 1.060 49 I CB -0.836 37.125 38.000 -0.065 0.000 2.590 49 I HN 1.878 nan 8.210 nan 0.000 0.697 50 T N -0.482 114.029 114.554 -0.072 0.000 2.685 50 T HA 0.553 4.903 4.350 0.000 0.000 0.255 50 T C -1.660 172.976 174.700 -0.107 0.000 2.138 50 T CA 0.257 62.315 62.100 -0.071 0.000 0.931 50 T CB -0.097 68.743 68.868 -0.047 0.000 2.283 50 T HN 1.562 nan 8.240 nan 0.000 0.378 51 V N 2.836 122.694 119.914 -0.092 0.000 2.607 51 V HA 0.615 4.735 4.120 0.000 0.000 0.289 51 V C 0.617 176.622 176.094 -0.148 0.000 1.053 51 V CA 0.063 62.280 62.300 -0.138 0.000 0.996 51 V CB 1.089 32.887 31.823 -0.042 0.000 0.995 51 V HN 1.026 nan 8.190 nan 0.000 0.476 52 T N 2.370 116.766 114.554 -0.263 0.000 2.823 52 T HA 0.509 4.859 4.350 0.000 0.000 0.279 52 T C -0.178 174.530 174.700 0.013 0.000 0.998 52 T CA -0.993 61.022 62.100 -0.141 0.000 0.994 52 T CB 1.429 70.193 68.868 -0.174 0.000 0.960 52 T HN 0.381 nan 8.240 nan 0.000 0.448 53 R N 3.946 124.467 120.500 0.036 0.000 2.870 53 R HA 0.276 4.616 4.340 0.000 0.000 0.254 53 R C -2.060 174.267 176.300 0.045 0.000 1.392 53 R CA -2.428 53.715 56.100 0.073 0.000 1.322 53 R CB 0.373 30.698 30.300 0.042 0.000 1.205 53 R HN 0.609 nan 8.270 nan 0.000 0.597 54 P HA 0.167 nan 4.420 nan 0.000 0.249 54 P C 0.416 177.640 177.300 -0.125 0.000 1.583 54 P CA 0.262 63.344 63.100 -0.028 0.000 0.988 54 P CB 0.877 32.569 31.700 -0.014 0.000 1.530 55 S N -0.372 115.294 115.700 -0.056 0.000 2.323 55 S HA 0.006 4.476 4.470 0.000 0.000 0.233 55 S C 0.284 174.906 174.600 0.038 0.000 0.898 55 S CA 0.559 58.722 58.200 -0.061 0.000 1.321 55 S CB -0.557 62.639 63.200 -0.007 0.000 0.921 55 S HN -0.049 nan 8.310 nan 0.000 0.398 56 D N 1.594 122.030 120.400 0.061 0.000 2.889 56 D HA -0.190 4.450 4.640 0.000 0.000 0.201 56 D C 0.096 176.445 176.300 0.081 0.000 1.093 56 D CA 2.054 56.091 54.000 0.062 0.000 1.006 56 D CB -1.439 39.383 40.800 0.036 0.000 1.104 56 D HN 0.898 nan 8.370 nan 0.000 0.397 57 E N 1.233 121.503 120.200 0.116 0.000 2.174 57 E HA 0.333 4.683 4.350 0.000 0.000 0.282 57 E C 1.312 178.033 176.600 0.202 0.000 0.992 57 E CA -0.482 56.008 56.400 0.151 0.000 0.803 57 E CB 1.837 31.629 29.700 0.153 0.000 1.090 57 E HN 0.241 nan 8.360 nan 0.000 0.396 58 K N 3.092 123.580 120.400 0.146 0.000 2.248 58 K HA -0.420 3.900 4.320 0.000 0.000 0.216 58 K C 0.731 177.360 176.600 0.048 0.000 0.902 58 K CA 2.440 58.765 56.287 0.063 0.000 0.975 58 K CB -1.399 31.092 32.500 -0.015 0.000 1.016 58 K HN 0.611 nan 8.250 nan 0.000 0.508 59 H N 0.704 119.765 119.070 -0.014 0.000 3.976 59 H HA -0.147 4.409 4.556 0.000 0.000 0.244 59 H C 2.106 177.377 175.328 -0.096 0.000 0.927 59 H CA 2.185 58.169 56.048 -0.106 0.000 1.231 59 H CB -1.203 28.441 29.762 -0.196 0.000 2.152 59 H HN 0.507 nan 8.280 nan 0.000 1.323 60 H N -0.143 119.006 119.070 0.132 0.000 2.450 60 H HA -0.260 4.296 4.556 0.000 0.000 0.291 60 H C 2.337 177.665 175.328 -0.001 0.000 1.128 60 H CA 1.750 57.801 56.048 0.005 0.000 1.203 60 H CB -0.280 29.459 29.762 -0.038 0.000 1.356 60 H HN 0.352 nan 8.280 nan 0.000 0.503 61 R N 0.936 121.532 120.500 0.160 0.000 2.179 61 R HA -0.325 4.015 4.340 0.000 0.000 0.238 61 R C 2.443 178.797 176.300 0.090 0.000 1.119 61 R CA 2.210 58.378 56.100 0.113 0.000 0.915 61 R CB -0.714 29.639 30.300 0.089 0.000 0.870 61 R HN 0.393 nan 8.270 nan 0.000 0.432 62 A N 1.305 124.155 122.820 0.051 0.000 1.883 62 A HA -0.197 4.123 4.320 0.000 0.000 0.217 62 A C 2.364 179.982 177.584 0.056 0.000 1.186 62 A CA 1.667 53.728 52.037 0.040 0.000 0.624 62 A CB -0.854 18.146 19.000 0.000 0.000 0.822 62 A HN 0.576 nan 8.150 nan 0.000 0.444 63 L N -1.376 119.860 121.223 0.022 0.000 2.058 63 L HA -0.371 3.969 4.340 0.000 0.000 0.226 63 L C 2.646 179.545 176.870 0.048 0.000 1.089 63 L CA 2.438 57.276 54.840 -0.003 0.000 0.799 63 L CB -0.395 41.628 42.059 -0.060 0.000 0.900 63 L HN 0.554 nan 8.230 nan 0.000 0.442 64 H N -1.058 118.082 119.070 0.118 0.000 2.399 64 H HA 0.053 4.609 4.556 0.000 0.000 0.300 64 H C 2.010 177.398 175.328 0.100 0.000 1.048 64 H CA 0.876 56.997 56.048 0.121 0.000 1.370 64 H CB -0.708 29.090 29.762 0.059 0.000 1.428 64 H HN 0.469 nan 8.280 nan 0.000 0.534 65 G N -0.337 108.579 108.800 0.194 0.000 2.833 65 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 65 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 65 G C 1.655 176.621 174.900 0.111 0.000 1.110 65 G CA 1.845 47.016 45.100 0.119 0.000 0.715 65 G HN 0.427 nan 8.290 nan 0.000 0.598 66 T N -1.145 113.498 114.554 0.147 0.000 3.087 66 T HA 0.019 4.369 4.350 0.000 0.000 0.237 66 T C 2.639 177.451 174.700 0.187 0.000 0.990 66 T CA 1.431 63.612 62.100 0.135 0.000 1.160 66 T CB -0.395 68.542 68.868 0.115 0.000 0.923 66 T HN 0.220 nan 8.240 nan 0.000 0.442 67 T N 2.942 117.675 114.554 0.299 0.000 2.594 67 T HA -0.236 4.114 4.350 0.000 0.000 0.266 67 T C 1.935 176.756 174.700 0.201 0.000 1.070 67 T CA 1.757 64.082 62.100 0.375 0.000 1.166 67 T CB -0.459 68.808 68.868 0.665 0.000 0.862 67 T HN 0.379 nan 8.240 nan 0.000 0.436 68 R N 0.983 121.569 120.500 0.142 0.000 2.271 68 R HA -0.277 4.063 4.340 0.000 0.000 0.235 68 R C 2.907 179.248 176.300 0.068 0.000 1.112 68 R CA 2.501 58.642 56.100 0.068 0.000 0.886 68 R CB -1.293 29.045 30.300 0.064 0.000 0.934 68 R HN 0.668 nan 8.270 nan 0.000 0.420 69 S N 1.313 117.065 115.700 0.086 0.000 2.427 69 S HA -0.280 4.190 4.470 0.000 0.000 0.231 69 S C 1.990 176.660 174.600 0.117 0.000 1.045 69 S CA 1.648 59.902 58.200 0.091 0.000 1.154 69 S CB -1.111 62.142 63.200 0.088 0.000 1.093 69 S HN 0.448 nan 8.310 nan 0.000 0.422 70 L N 1.262 122.583 121.223 0.164 0.000 2.252 70 L HA -0.329 4.011 4.340 0.000 0.000 0.246 70 L C 2.587 179.583 176.870 0.210 0.000 1.123 70 L CA 2.548 57.552 54.840 0.274 0.000 0.844 70 L CB -0.875 41.461 42.059 0.462 0.000 0.970 70 L HN 0.488 nan 8.230 nan 0.000 0.440 71 L N -1.029 120.212 121.223 0.030 0.000 1.981 71 L HA -0.370 3.970 4.340 0.000 0.000 0.237 71 L C 2.698 179.574 176.870 0.010 0.000 1.095 71 L CA 1.909 56.683 54.840 -0.109 0.000 0.820 71 L CB -1.000 40.974 42.059 -0.141 0.000 0.914 71 L HN 0.628 nan 8.230 nan 0.000 0.442 72 A N -0.202 122.632 122.820 0.024 0.000 2.039 72 A HA -0.361 3.959 4.320 0.000 0.000 0.228 72 A C 1.911 179.550 177.584 0.092 0.000 1.379 72 A CA 2.671 54.736 52.037 0.047 0.000 0.704 72 A CB -1.024 18.011 19.000 0.058 0.000 0.831 72 A HN 0.678 nan 8.150 nan 0.000 0.514 73 N N -0.746 118.035 118.700 0.134 0.000 2.085 73 N HA -0.090 4.650 4.740 0.000 0.000 0.191 73 N C 1.815 177.435 175.510 0.184 0.000 1.058 73 N CA 1.604 54.777 53.050 0.204 0.000 0.849 73 N CB -0.682 37.919 38.487 0.189 0.000 1.038 73 N HN 0.581 nan 8.380 nan 0.000 0.434 74 M N 0.759 120.460 119.600 0.168 0.000 2.622 74 M HA -0.290 4.190 4.480 0.000 0.000 0.257 74 M C 1.654 178.010 176.300 0.094 0.000 1.047 74 M CA 1.801 57.183 55.300 0.136 0.000 1.054 74 M CB -0.963 31.685 32.600 0.079 0.000 1.295 74 M HN -0.043 nan 8.290 nan 0.000 0.462 75 V N -0.152 119.795 119.914 0.055 0.000 2.227 75 V HA -0.274 3.846 4.120 0.000 0.000 0.165 75 V C 1.825 177.939 176.094 0.034 0.000 0.831 75 V CA 1.812 64.129 62.300 0.030 0.000 1.139 75 V CB -0.763 31.064 31.823 0.008 0.000 0.708 75 V HN 0.454 nan 8.190 nan 0.000 0.469 76 E N 0.482 120.683 120.200 0.002 0.000 2.559 76 E HA -0.320 4.030 4.350 0.000 0.000 0.252 76 E C 1.861 178.420 176.600 -0.067 0.000 1.177 76 E CA 2.065 58.428 56.400 -0.062 0.000 1.084 76 E CB -1.045 28.590 29.700 -0.108 0.000 0.904 76 E HN 0.751 nan 8.360 nan 0.000 0.442 77 G N -0.989 107.854 108.800 0.072 0.000 2.394 77 G HA2 -0.167 3.793 3.960 0.000 0.000 0.214 77 G HA3 -0.167 3.793 3.960 0.000 0.000 0.214 77 G C 1.681 176.635 174.900 0.091 0.000 1.176 77 G CA 0.800 46.000 45.100 0.167 0.000 0.786 77 G HN 0.261 nan 8.290 nan 0.000 0.533 78 V N 1.806 121.761 119.914 0.069 0.000 2.427 78 V HA -0.167 3.953 4.120 0.000 0.000 0.248 78 V C 3.182 179.290 176.094 0.024 0.000 1.051 78 V CA 2.297 64.626 62.300 0.048 0.000 1.048 78 V CB -0.226 31.622 31.823 0.041 0.000 0.666 78 V HN 0.606 nan 8.190 nan 0.000 0.456 79 S N 1.047 116.752 115.700 0.007 0.000 2.315 79 S HA -0.038 4.433 4.470 0.000 0.000 0.211 79 S C 1.225 175.814 174.600 -0.018 0.000 1.029 79 S CA 0.278 58.474 58.200 -0.007 0.000 0.956 79 S CB -0.350 62.840 63.200 -0.016 0.000 0.918 79 S HN 0.597 nan 8.310 nan 0.000 0.470 80 K N 2.777 123.151 120.400 -0.044 0.000 3.000 80 K HA 0.466 4.786 4.320 0.000 0.000 0.239 80 K C 0.854 177.405 176.600 -0.082 0.000 1.269 80 K CA -0.033 56.215 56.287 -0.064 0.000 1.220 80 K CB 0.016 32.461 32.500 -0.092 0.000 1.645 80 K HN 0.516 nan 8.250 nan 0.000 0.423 81 G N 0.888 109.667 108.800 -0.035 0.000 3.586 81 G HA2 -0.285 3.675 3.960 0.000 0.000 0.989 81 G HA3 -0.285 3.675 3.960 0.000 0.000 0.989 81 G C -0.546 174.328 174.900 -0.043 0.000 1.362 81 G CA 0.053 45.166 45.100 0.023 0.000 0.932 81 G HN 0.400 nan 8.290 nan 0.000 0.563 82 Y N -0.400 119.908 120.300 0.014 0.000 2.568 82 Y HA 0.582 5.132 4.550 0.000 0.000 0.327 82 Y C 0.427 176.335 175.900 0.013 0.000 1.163 82 Y CA -0.064 58.045 58.100 0.015 0.000 1.219 82 Y CB 2.095 40.566 38.460 0.017 0.000 1.308 82 Y HN 0.742 nan 8.280 nan 0.000 0.503 83 E N 1.473 121.798 120.200 0.208 0.000 2.304 83 E HA 0.319 4.669 4.350 0.000 0.000 0.277 83 E C -2.097 174.577 176.600 0.124 0.000 0.898 83 E CA -1.018 55.455 56.400 0.121 0.000 0.764 83 E CB 1.261 30.998 29.700 0.061 0.000 1.216 83 E HN 0.385 nan 8.360 nan 0.000 0.419 84 K N 2.785 123.239 120.400 0.089 0.000 2.307 84 K HA 0.705 5.025 4.320 0.000 0.000 0.263 84 K C -0.847 175.785 176.600 0.054 0.000 0.973 84 K CA -0.947 55.385 56.287 0.076 0.000 0.846 84 K CB 1.953 34.491 32.500 0.063 0.000 1.100 84 K HN 0.601 nan 8.250 nan 0.000 0.438 85 A N 4.882 127.735 122.820 0.055 0.000 2.302 85 A HA 0.278 4.598 4.320 0.000 0.000 0.295 85 A C -0.177 177.427 177.584 0.032 0.000 1.235 85 A CA -0.581 51.480 52.037 0.040 0.000 0.876 85 A CB 0.158 19.183 19.000 0.042 0.000 1.133 85 A HN 0.606 nan 8.150 nan 0.000 0.533 86 L N 2.618 123.848 121.223 0.011 0.000 2.352 86 L HA 0.815 5.155 4.340 0.000 0.000 0.269 86 L C -0.425 176.440 176.870 -0.009 0.000 1.034 86 L CA -0.451 54.381 54.840 -0.013 0.000 0.806 86 L CB 1.706 43.745 42.059 -0.034 0.000 1.244 86 L HN 0.842 nan 8.230 nan 0.000 0.447 87 E N 3.419 123.606 120.200 -0.022 0.000 2.165 87 E HA 0.374 4.724 4.350 0.000 0.000 0.266 87 E C -1.233 175.360 176.600 -0.011 0.000 0.889 87 E CA -0.494 55.902 56.400 -0.006 0.000 0.756 87 E CB 1.387 31.091 29.700 0.007 0.000 1.131 87 E HN 0.634 nan 8.360 nan 0.000 0.411 88 L N 4.262 125.486 121.223 0.002 0.000 2.315 88 L HA 0.442 4.782 4.340 0.000 0.000 0.278 88 L C -1.282 175.609 176.870 0.035 0.000 1.088 88 L CA -0.798 54.051 54.840 0.015 0.000 0.899 88 L CB 0.443 42.510 42.059 0.014 0.000 1.277 88 L HN 0.557 nan 8.230 nan 0.000 0.431 89 V N 4.822 124.766 119.914 0.050 0.000 2.220 89 V HA 0.564 4.684 4.120 0.000 0.000 0.265 89 V C 0.497 176.649 176.094 0.096 0.000 1.078 89 V CA -0.286 62.049 62.300 0.058 0.000 0.872 89 V CB 0.867 32.720 31.823 0.049 0.000 1.121 89 V HN 0.799 nan 8.190 nan 0.000 0.460 90 G N 2.231 111.084 108.800 0.088 0.000 2.704 90 G HA2 0.425 4.385 3.960 0.000 0.000 0.280 90 G HA3 0.425 4.385 3.960 0.000 0.000 0.280 90 G C -0.427 174.445 174.900 -0.047 0.000 1.499 90 G CA -0.416 44.726 45.100 0.070 0.000 1.146 90 G HN 0.213 nan 8.290 nan 0.000 0.558 91 V N 2.888 122.744 119.914 -0.098 0.000 2.588 91 V HA 0.376 4.496 4.120 0.000 0.000 0.329 91 V C 1.554 177.547 176.094 -0.168 0.000 1.688 91 V CA 1.812 64.051 62.300 -0.102 0.000 1.686 91 V CB -0.639 31.136 31.823 -0.080 0.000 1.383 91 V HN 1.185 nan 8.190 nan 0.000 0.492 92 G N -1.060 107.626 108.800 -0.190 0.000 4.040 92 G HA2 -0.058 3.902 3.960 0.000 0.000 0.192 92 G HA3 -0.058 3.902 3.960 0.000 0.000 0.192 92 G C -0.070 174.744 174.900 -0.143 0.000 0.963 92 G CA -0.521 44.448 45.100 -0.219 0.000 0.886 92 G HN 0.277 nan 8.290 nan 0.000 0.333 93 Y N 1.610 121.876 120.300 -0.057 0.000 2.394 93 Y HA 0.680 5.230 4.550 0.000 0.000 0.351 93 Y C 1.353 177.221 175.900 -0.053 0.000 1.272 93 Y CA -0.111 57.944 58.100 -0.075 0.000 1.508 93 Y CB 0.264 38.680 38.460 -0.073 0.000 1.369 93 Y HN 0.414 nan 8.280 nan 0.000 0.639 94 R N -0.546 120.030 120.500 0.126 0.000 3.176 94 R HA 0.723 5.063 4.340 0.000 0.000 0.284 94 R C -1.890 174.423 176.300 0.021 0.000 0.985 94 R CA -0.782 55.349 56.100 0.052 0.000 0.853 94 R CB 0.829 31.148 30.300 0.031 0.000 1.309 94 R HN 0.756 nan 8.270 nan 0.000 0.528 95 A N 0.513 123.338 122.820 0.009 0.000 2.612 95 A HA 0.822 5.142 4.320 0.000 0.000 0.293 95 A C -1.493 176.091 177.584 -0.002 0.000 1.075 95 A CA -0.299 51.736 52.037 -0.003 0.000 0.680 95 A CB 2.114 21.106 19.000 -0.013 0.000 1.279 95 A HN 1.091 nan 8.150 nan 0.000 0.411 96 S N 1.261 116.959 115.700 -0.004 0.000 2.333 96 S HA 0.393 4.863 4.470 0.000 0.000 0.250 96 S C -0.532 174.066 174.600 -0.003 0.000 0.959 96 S CA -0.787 57.412 58.200 -0.002 0.000 1.037 96 S CB 0.447 63.647 63.200 0.000 0.000 1.215 96 S HN 0.917 nan 8.310 nan 0.000 0.410 97 K N 1.715 122.112 120.400 -0.004 0.000 2.482 97 K HA -0.173 4.147 4.320 0.000 0.000 0.252 97 K C -0.274 176.325 176.600 -0.003 0.000 1.062 97 K CA 1.269 57.553 56.287 -0.004 0.000 1.069 97 K CB -0.091 32.408 32.500 -0.002 0.000 0.734 97 K HN 0.921 nan 8.250 nan 0.000 0.444 98 Q N -1.309 118.489 119.800 -0.003 0.000 2.960 98 Q HA 0.270 4.610 4.340 0.000 0.000 0.206 98 Q C -0.428 175.571 176.000 -0.001 0.000 0.959 98 Q CA 0.108 55.911 55.803 -0.001 0.000 1.181 98 Q CB 1.240 29.978 28.738 0.001 0.000 1.778 98 Q HN 1.041 nan 8.270 nan 0.000 0.567 99 G N 2.024 110.824 108.800 0.000 0.000 2.796 99 G HA2 -0.298 3.662 3.960 0.000 0.000 0.226 99 G HA3 -0.298 3.662 3.960 0.000 0.000 0.226 99 G C -0.059 174.840 174.900 -0.001 0.000 1.381 99 G CA 0.134 45.234 45.100 -0.000 0.000 0.867 99 G HN 0.587 nan 8.290 nan 0.000 0.552 100 K N 0.042 120.441 120.400 -0.002 0.000 2.632 100 K HA 0.258 4.578 4.320 0.000 0.000 0.196 100 K C 0.708 177.306 176.600 -0.004 0.000 1.023 100 K CA 1.142 57.428 56.287 -0.002 0.000 1.098 100 K CB -0.302 32.198 32.500 -0.001 0.000 0.862 100 K HN 0.495 nan 8.250 nan 0.000 0.504 101 K N -1.023 119.374 120.400 -0.006 0.000 2.137 101 K HA 0.494 4.814 4.320 0.000 0.000 0.251 101 K C -0.944 175.650 176.600 -0.011 0.000 1.048 101 K CA -0.820 55.462 56.287 -0.009 0.000 0.873 101 K CB 0.511 33.003 32.500 -0.013 0.000 1.442 101 K HN 0.057 nan 8.250 nan 0.000 0.467 102 L N -1.638 119.576 121.223 -0.015 0.000 2.360 102 L HA 0.763 5.103 4.340 0.000 0.000 0.271 102 L C -0.508 176.349 176.870 -0.021 0.000 1.057 102 L CA -1.018 53.811 54.840 -0.017 0.000 0.803 102 L CB 1.237 43.284 42.059 -0.021 0.000 1.207 102 L HN 0.127 nan 8.230 nan 0.000 0.445 103 V N 3.489 123.391 119.914 -0.019 0.000 2.361 103 V HA 0.255 4.375 4.120 0.000 0.000 0.252 103 V C 0.272 176.352 176.094 -0.023 0.000 0.986 103 V CA -0.302 61.986 62.300 -0.019 0.000 1.033 103 V CB 0.560 32.378 31.823 -0.008 0.000 1.282 103 V HN 0.567 nan 8.190 nan 0.000 0.514 104 L N 1.223 122.425 121.223 -0.036 0.000 2.468 104 L HA 0.551 4.891 4.340 0.000 0.000 0.253 104 L C 0.667 177.503 176.870 -0.056 0.000 1.237 104 L CA 0.967 55.779 54.840 -0.048 0.000 0.823 104 L CB 0.724 42.741 42.059 -0.070 0.000 1.124 104 L HN 0.515 nan 8.230 nan 0.000 0.504 105 S N -0.994 114.664 115.700 -0.071 0.000 2.535 105 S HA 0.751 5.221 4.470 0.000 0.000 0.272 105 S C -1.226 173.322 174.600 -0.086 0.000 1.149 105 S CA -0.461 57.691 58.200 -0.081 0.000 0.888 105 S CB 1.235 64.423 63.200 -0.020 0.000 1.110 105 S HN 0.253 nan 8.310 nan 0.000 0.463 106 V N 3.317 123.106 119.914 -0.207 0.000 4.911 106 V HA 0.552 4.672 4.120 0.000 0.000 0.659 106 V C 0.554 176.568 176.094 -0.133 0.000 1.968 106 V CA 0.142 62.510 62.300 0.114 0.000 3.229 106 V CB -0.087 30.351 31.823 -2.309 0.000 0.706 106 V HN 1.585 nan 8.190 nan 0.000 0.593 107 G N 1.030 109.728 108.800 -0.171 0.000 2.527 107 G HA2 -0.213 3.747 3.960 0.000 0.000 0.227 107 G HA3 -0.213 3.747 3.960 0.000 0.000 0.227 107 G C 0.144 174.917 174.900 -0.211 0.000 1.291 107 G CA 0.789 45.794 45.100 -0.158 0.000 0.904 107 G HN 1.020 nan 8.290 nan 0.000 0.577 108 Y N -1.477 118.887 120.300 0.106 0.000 2.750 108 Y HA -0.357 4.193 4.550 0.000 0.000 0.477 108 Y C 2.624 178.563 175.900 0.065 0.000 1.138 108 Y CA 3.495 61.639 58.100 0.074 0.000 2.829 108 Y CB -1.997 36.503 38.460 0.067 0.000 1.073 108 Y HN 2.590 nan 8.280 nan 0.000 0.590 109 S N -2.755 113.077 115.700 0.220 0.000 2.693 109 S HA -0.120 4.350 4.470 0.000 0.000 0.178 109 S C -0.431 174.257 174.600 0.147 0.000 0.664 109 S CA 0.325 58.602 58.200 0.128 0.000 1.238 109 S CB -0.951 62.308 63.200 0.098 0.000 0.833 109 S HN 0.813 nan 8.310 nan 0.000 0.431 110 H N 4.333 123.457 119.070 0.089 0.000 2.691 110 H HA 0.504 5.061 4.556 0.000 0.000 0.281 110 H C -1.718 173.643 175.328 0.054 0.000 1.121 110 H CA -1.978 54.106 56.048 0.060 0.000 1.254 110 H CB 1.152 30.950 29.762 0.059 0.000 1.390 110 H HN 0.320 nan 8.280 nan 0.000 0.491 111 P HA -0.139 nan 4.420 nan 0.000 0.217 111 P C -0.633 176.641 177.300 -0.044 0.000 1.215 111 P CA 0.104 63.217 63.100 0.022 0.000 0.793 111 P CB 0.640 32.353 31.700 0.021 0.000 0.606 112 V N -2.832 117.040 119.914 -0.071 0.000 2.848 112 V HA 0.137 4.257 4.120 0.000 0.000 0.252 112 V C -0.874 175.175 176.094 -0.075 0.000 1.760 112 V CA -0.918 61.315 62.300 -0.112 0.000 0.901 112 V CB 1.798 33.570 31.823 -0.085 0.000 1.324 112 V HN 0.466 nan 8.190 nan 0.000 0.464 113 E N 4.254 124.406 120.200 -0.079 0.000 2.134 113 E HA 0.549 4.899 4.350 0.000 0.000 0.278 113 E C -1.554 175.020 176.600 -0.044 0.000 0.959 113 E CA -0.508 55.862 56.400 -0.049 0.000 0.783 113 E CB 1.355 31.032 29.700 -0.038 0.000 1.095 113 E HN 0.513 nan 8.360 nan 0.000 0.399 114 I N 3.952 124.501 120.570 -0.035 0.000 2.433 114 I HA 0.243 4.413 4.170 0.000 0.000 0.292 114 I C 0.273 176.376 176.117 -0.022 0.000 1.001 114 I CA -0.773 60.508 61.300 -0.031 0.000 1.119 114 I CB 1.591 39.572 38.000 -0.033 0.000 1.289 114 I HN 0.513 nan 8.210 nan 0.000 0.438 115 E N 9.144 129.333 120.200 -0.019 0.000 2.171 115 E HA 0.454 4.804 4.350 0.000 0.000 0.271 115 E C -2.766 173.827 176.600 -0.012 0.000 0.916 115 E CA -1.884 54.508 56.400 -0.014 0.000 0.774 115 E CB 2.409 32.102 29.700 -0.012 0.000 1.128 115 E HN 0.203 nan 8.360 nan 0.000 0.403 116 P HA 0.141 nan 4.420 nan 0.000 0.241 116 P C 0.132 177.429 177.300 -0.004 0.000 1.780 116 P CA -0.299 62.797 63.100 -0.005 0.000 1.111 116 P CB 0.220 31.919 31.700 -0.002 0.000 1.852 117 E N 2.816 123.013 120.200 -0.005 0.000 2.537 117 E HA -0.166 4.184 4.350 0.000 0.000 0.269 117 E C -0.037 176.563 176.600 -0.001 0.000 1.038 117 E CA 0.246 56.644 56.400 -0.004 0.000 0.977 117 E CB 0.509 30.205 29.700 -0.006 0.000 0.973 117 E HN 0.463 nan 8.360 nan 0.000 0.456 118 E N 1.527 121.727 120.200 -0.000 0.000 3.495 118 E HA -0.240 4.110 4.350 0.000 0.000 0.272 118 E C 0.615 177.217 176.600 0.004 0.000 0.845 118 E CA 1.125 57.526 56.400 0.003 0.000 0.974 118 E CB -0.439 29.262 29.700 0.002 0.000 0.919 118 E HN 0.754 nan 8.360 nan 0.000 0.556 119 G N 3.604 112.409 108.800 0.008 0.000 3.349 119 G HA2 -0.267 3.693 3.960 0.000 0.000 0.202 119 G HA3 -0.267 3.693 3.960 0.000 0.000 0.202 119 G C 0.208 175.117 174.900 0.015 0.000 1.588 119 G CA -0.115 44.993 45.100 0.013 0.000 1.198 119 G HN 0.631 nan 8.290 nan 0.000 0.588 120 L N 1.359 122.587 121.223 0.009 0.000 2.452 120 L HA 0.747 5.087 4.340 0.000 0.000 0.267 120 L C -0.145 176.731 176.870 0.010 0.000 1.188 120 L CA -0.318 54.528 54.840 0.010 0.000 0.821 120 L CB 0.828 42.889 42.059 0.002 0.000 1.102 120 L HN 0.512 nan 8.230 nan 0.000 0.470 121 E N 3.038 123.245 120.200 0.012 0.000 2.415 121 E HA 0.471 4.821 4.350 0.000 0.000 0.302 121 E C -1.130 175.477 176.600 0.011 0.000 0.907 121 E CA -0.446 55.961 56.400 0.011 0.000 0.798 121 E CB 1.121 30.829 29.700 0.014 0.000 1.315 121 E HN 0.601 nan 8.360 nan 0.000 0.396 122 I N 1.242 121.815 120.570 0.005 0.000 2.797 122 I HA 0.446 4.616 4.170 0.000 0.000 0.310 122 I C -0.156 175.963 176.117 0.004 0.000 0.990 122 I CA -0.838 60.464 61.300 0.003 0.000 1.228 122 I CB 0.869 38.866 38.000 -0.004 0.000 1.406 122 I HN 0.347 nan 8.210 nan 0.000 0.534 123 E N 1.793 121.995 120.200 0.003 0.000 2.308 123 E HA 0.288 4.638 4.350 0.000 0.000 0.275 123 E C -0.949 175.652 176.600 0.001 0.000 0.890 123 E CA -0.558 55.844 56.400 0.004 0.000 0.754 123 E CB 2.425 32.129 29.700 0.007 0.000 1.207 123 E HN 0.232 nan 8.360 nan 0.000 0.426 124 V N 4.663 124.578 119.914 0.001 0.000 2.812 124 V HA 0.205 4.325 4.120 0.000 0.000 0.344 124 V C -1.795 174.300 176.094 0.002 0.000 1.244 124 V CA -1.770 60.530 62.300 0.000 0.000 1.447 124 V CB 0.238 32.061 31.823 -0.001 0.000 1.534 124 V HN 0.539 nan 8.190 nan 0.000 0.590 125 P HA -0.165 nan 4.420 nan 0.000 0.222 125 P C 0.277 177.579 177.300 0.004 0.000 1.154 125 P CA 2.079 65.181 63.100 0.004 0.000 0.874 125 P CB -0.007 31.696 31.700 0.005 0.000 0.787 126 S N -3.727 111.975 115.700 0.003 0.000 2.428 126 S HA 0.311 4.781 4.470 0.000 0.000 0.269 126 S C 0.715 175.317 174.600 0.003 0.000 1.026 126 S CA -0.100 58.102 58.200 0.003 0.000 1.019 126 S CB 0.834 64.037 63.200 0.004 0.000 1.191 126 S HN 0.130 nan 8.310 nan 0.000 0.429 127 Q N 2.562 122.364 119.800 0.003 0.000 2.410 127 Q HA -0.369 3.971 4.340 0.000 0.000 0.227 127 Q C 1.592 177.596 176.000 0.005 0.000 1.099 127 Q CA 3.467 59.272 55.803 0.003 0.000 0.988 127 Q CB -2.001 26.739 28.738 0.004 0.000 1.051 127 Q HN 1.020 nan 8.270 nan 0.000 0.518 128 T N 0.555 115.113 114.554 0.008 0.000 2.544 128 T HA -0.239 4.111 4.350 0.000 0.000 0.264 128 T C 0.591 175.296 174.700 0.009 0.000 1.096 128 T CA 2.409 64.515 62.100 0.011 0.000 1.181 128 T CB -0.366 68.509 68.868 0.011 0.000 0.864 128 T HN 0.722 nan 8.240 nan 0.000 0.415 129 K N -0.063 120.341 120.400 0.007 0.000 2.087 129 K HA 0.611 4.931 4.320 0.000 0.000 0.255 129 K C -0.999 175.602 176.600 0.001 0.000 0.988 129 K CA -0.895 55.394 56.287 0.004 0.000 0.915 129 K CB 1.184 33.688 32.500 0.007 0.000 1.043 129 K HN 0.287 nan 8.250 nan 0.000 0.457 130 I N -0.077 120.492 120.570 -0.003 0.000 3.395 130 I HA 0.531 4.701 4.170 0.000 0.000 0.318 130 I C -0.895 175.221 176.117 -0.002 0.000 1.262 130 I CA -0.931 60.367 61.300 -0.003 0.000 0.910 130 I CB 1.735 39.729 38.000 -0.009 0.000 1.329 130 I HN 0.944 nan 8.210 nan 0.000 0.485 131 I N -1.972 118.598 120.570 0.000 0.000 2.600 131 I HA 0.503 4.673 4.170 0.000 0.000 0.309 131 I C -1.770 174.354 176.117 0.012 0.000 1.966 131 I CA -0.976 60.328 61.300 0.007 0.000 0.925 131 I CB 1.550 39.560 38.000 0.017 0.000 1.481 131 I HN 0.181 nan 8.210 nan 0.000 0.652 132 V N 1.376 121.302 119.914 0.021 0.000 2.715 132 V HA 0.544 4.664 4.120 0.000 0.000 0.310 132 V C -0.360 175.759 176.094 0.042 0.000 1.054 132 V CA -0.658 61.657 62.300 0.024 0.000 0.928 132 V CB 2.076 33.911 31.823 0.019 0.000 1.007 132 V HN 0.631 nan 8.190 nan 0.000 0.437 133 K N 2.604 123.028 120.400 0.041 0.000 2.575 133 K HA 0.561 4.881 4.320 0.000 0.000 0.236 133 K C 0.244 176.879 176.600 0.059 0.000 0.976 133 K CA -0.259 56.062 56.287 0.056 0.000 0.985 133 K CB 1.807 34.332 32.500 0.041 0.000 1.198 133 K HN 0.908 nan 8.250 nan 0.000 0.464 134 G N 0.355 109.204 108.800 0.081 0.000 2.773 134 G HA2 0.497 4.457 3.960 0.000 0.000 0.186 134 G HA3 0.497 4.457 3.960 0.000 0.000 0.186 134 G C 0.212 175.175 174.900 0.105 0.000 1.411 134 G CA -0.112 45.031 45.100 0.072 0.000 1.054 134 G HN 0.469 nan 8.290 nan 0.000 0.579 135 A N -1.332 121.550 122.820 0.104 0.000 2.498 135 A HA 0.472 4.792 4.320 0.000 0.000 0.238 135 A C -0.243 177.451 177.584 0.184 0.000 1.225 135 A CA 0.186 52.303 52.037 0.134 0.000 0.978 135 A CB 0.647 19.696 19.000 0.082 0.000 1.142 135 A HN 0.360 nan 8.150 nan 0.000 0.552 136 D N 0.142 120.605 120.400 0.104 0.000 2.346 136 D HA 0.327 4.967 4.640 0.000 0.000 0.255 136 D C 0.690 176.810 176.300 -0.300 0.000 1.276 136 D CA -0.505 53.486 54.000 -0.014 0.000 0.941 136 D CB 1.470 42.258 40.800 -0.020 0.000 1.199 136 D HN 0.087 nan 8.370 nan 0.000 0.537 137 K N 0.986 120.763 120.400 -1.038 0.000 2.159 137 K HA -0.421 3.899 4.320 0.000 0.000 0.217 137 K C 1.596 177.877 176.600 -0.533 0.000 1.048 137 K CA 1.773 57.195 56.287 -1.443 0.000 0.941 137 K CB -0.736 30.306 32.500 -2.429 0.000 0.738 137 K HN 0.511 nan 8.250 nan 0.000 0.469 138 Q N 1.062 120.639 119.800 -0.372 0.000 1.703 138 Q HA -0.219 4.121 4.340 0.000 0.000 0.380 138 Q C 1.971 177.886 176.000 -0.140 0.000 1.022 138 Q CA 2.441 58.131 55.803 -0.189 0.000 0.888 138 Q CB -0.186 28.474 28.738 -0.130 0.000 0.960 138 Q HN 0.480 nan 8.270 nan 0.000 0.404 139 R N -0.393 120.045 120.500 -0.104 0.000 2.407 139 R HA -0.170 4.170 4.340 0.000 0.000 0.241 139 R C 1.989 178.255 176.300 -0.056 0.000 1.180 139 R CA 1.056 57.117 56.100 -0.065 0.000 1.048 139 R CB -0.402 29.871 30.300 -0.045 0.000 0.847 139 R HN 0.198 nan 8.270 nan 0.000 0.488 140 V N -0.274 119.590 119.914 -0.084 0.000 2.465 140 V HA 0.015 4.135 4.120 0.000 0.000 0.230 140 V C 2.475 178.547 176.094 -0.037 0.000 1.084 140 V CA 1.641 63.911 62.300 -0.050 0.000 1.092 140 V CB -1.136 30.659 31.823 -0.048 0.000 0.730 140 V HN 0.439 nan 8.190 nan 0.000 0.491 141 G N -0.204 108.562 108.800 -0.057 0.000 2.740 141 G HA2 -0.390 3.570 3.960 0.000 0.000 0.224 141 G HA3 -0.390 3.570 3.960 0.000 0.000 0.224 141 G C 1.264 176.168 174.900 0.007 0.000 1.156 141 G CA 1.905 46.996 45.100 -0.015 0.000 0.766 141 G HN 0.555 nan 8.290 nan 0.000 0.623 142 E N 0.101 120.292 120.200 -0.016 0.000 1.983 142 E HA -0.168 4.182 4.350 0.000 0.000 0.208 142 E C 2.626 179.228 176.600 0.003 0.000 1.006 142 E CA 1.367 57.765 56.400 -0.004 0.000 0.872 142 E CB -0.654 29.033 29.700 -0.021 0.000 0.806 142 E HN 0.458 nan 8.360 nan 0.000 0.510 143 L N -0.464 120.754 121.223 -0.009 0.000 2.054 143 L HA -0.313 4.027 4.340 0.000 0.000 0.220 143 L C 2.325 179.192 176.870 -0.006 0.000 1.081 143 L CA 2.219 57.054 54.840 -0.009 0.000 0.780 143 L CB -1.049 41.003 42.059 -0.012 0.000 0.893 143 L HN 0.222 nan 8.230 nan 0.000 0.438 144 A N 0.771 123.591 122.820 -0.001 0.000 1.894 144 A HA -0.307 4.013 4.320 0.000 0.000 0.220 144 A C 2.561 180.140 177.584 -0.008 0.000 1.237 144 A CA 3.480 55.519 52.037 0.003 0.000 0.660 144 A CB -1.360 17.653 19.000 0.022 0.000 0.835 144 A HN 0.780 nan 8.150 nan 0.000 0.461 145 A N -0.594 122.241 122.820 0.024 0.000 1.840 145 A HA -0.180 4.140 4.320 0.000 0.000 0.214 145 A C 1.905 179.480 177.584 -0.014 0.000 1.198 145 A CA 1.654 53.705 52.037 0.023 0.000 0.608 145 A CB -0.807 18.302 19.000 0.183 0.000 0.839 145 A HN 0.618 nan 8.150 nan 0.000 0.443 146 N N -0.436 118.268 118.700 0.007 0.000 2.655 146 N HA -0.207 4.533 4.740 0.000 0.000 0.204 146 N C 1.035 176.529 175.510 -0.026 0.000 1.089 146 N CA 1.780 54.827 53.050 -0.005 0.000 0.946 146 N CB -0.315 38.168 38.487 -0.006 0.000 0.956 146 N HN 0.487 nan 8.380 nan 0.000 0.454 147 I N -0.399 120.144 120.570 -0.045 0.000 4.197 147 I HA 0.142 4.312 4.170 0.000 0.000 0.307 147 I C 1.917 177.975 176.117 -0.098 0.000 1.236 147 I CA 0.191 61.455 61.300 -0.060 0.000 1.321 147 I CB -0.136 37.832 38.000 -0.054 0.000 1.309 147 I HN -0.142 nan 8.210 nan 0.000 0.450 148 R N 0.967 121.383 120.500 -0.141 0.000 2.154 148 R HA -0.191 4.149 4.340 0.000 0.000 0.248 148 R C 1.993 178.155 176.300 -0.231 0.000 1.155 148 R CA 1.721 57.670 56.100 -0.253 0.000 0.979 148 R CB -0.553 29.464 30.300 -0.471 0.000 0.869 148 R HN 0.527 nan 8.270 nan 0.000 0.452 149 A N 0.389 123.123 122.820 -0.144 0.000 1.864 149 A HA -0.008 4.312 4.320 0.000 0.000 0.213 149 A C 2.139 179.690 177.584 -0.054 0.000 1.266 149 A CA 0.680 52.674 52.037 -0.071 0.000 0.612 149 A CB -0.646 18.349 19.000 -0.008 0.000 0.940 149 A HN 0.044 nan 8.150 nan 0.000 0.463 150 V N 0.334 120.223 119.914 -0.043 0.000 2.404 150 V HA -0.337 3.783 4.120 0.000 0.000 0.264 150 V C 0.850 176.924 176.094 -0.034 0.000 1.214 150 V CA 2.456 64.735 62.300 -0.036 0.000 1.106 150 V CB -1.011 30.786 31.823 -0.043 0.000 0.891 150 V HN 0.628 nan 8.190 nan 0.000 0.455 151 R N -0.258 120.207 120.500 -0.058 0.000 2.415 151 R HA 0.323 4.663 4.340 0.000 0.000 0.292 151 R C -2.785 173.472 176.300 -0.071 0.000 1.295 151 R CA -2.022 54.032 56.100 -0.077 0.000 1.137 151 R CB 0.926 31.134 30.300 -0.153 0.000 1.135 151 R HN 0.192 nan 8.270 nan 0.000 0.560 152 P HA -0.139 nan 4.420 nan 0.000 0.255 152 P C -1.745 175.584 177.300 0.048 0.000 1.132 152 P CA -0.128 62.993 63.100 0.036 0.000 0.766 152 P CB 0.311 32.064 31.700 0.088 0.000 0.715 153 P HA -0.029 nan 4.420 nan 0.000 0.251 153 P C -0.313 177.045 177.300 0.097 0.000 1.223 153 P CA 0.238 63.369 63.100 0.052 0.000 0.796 153 P CB -0.011 31.702 31.700 0.022 0.000 1.068 154 E N 2.065 122.338 120.200 0.121 0.000 0.706 154 E HA -0.166 4.184 4.350 0.000 0.000 0.354 154 E C -1.668 175.005 176.600 0.121 0.000 0.731 154 E CA -0.194 56.307 56.400 0.169 0.000 1.332 154 E CB -0.720 29.189 29.700 0.349 0.000 0.404 154 E HN 0.417 nan 8.360 nan 0.000 0.359 155 P HA -0.005 nan 4.420 nan 0.000 0.243 155 P C -0.125 177.156 177.300 -0.033 0.000 1.672 155 P CA 0.047 63.140 63.100 -0.013 0.000 1.000 155 P CB 0.004 31.678 31.700 -0.044 0.000 1.562 156 Y N 2.070 122.395 120.300 0.041 0.000 2.256 156 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 156 Y C 1.723 177.639 175.900 0.027 0.000 1.155 156 Y CA 1.781 59.901 58.100 0.033 0.000 1.203 156 Y CB -0.185 38.295 38.460 0.034 0.000 0.980 156 Y HN 0.149 nan 8.280 nan 0.000 0.530 157 K N -2.418 118.085 120.400 0.172 0.000 2.598 157 K HA 0.399 4.719 4.320 0.000 0.000 0.185 157 K C -0.043 176.602 176.600 0.075 0.000 1.458 157 K CA 0.342 56.690 56.287 0.102 0.000 1.079 157 K CB 0.337 32.892 32.500 0.091 0.000 1.253 157 K HN 0.048 nan 8.250 nan 0.000 0.592 158 G N 0.956 109.806 108.800 0.084 0.000 2.992 158 G HA2 0.153 4.113 3.960 0.000 0.000 0.677 158 G HA3 0.153 4.113 3.960 0.000 0.000 0.677 158 G C -1.243 173.699 174.900 0.071 0.000 1.191 158 G CA -0.364 44.775 45.100 0.066 0.000 1.178 158 G HN 0.385 nan 8.290 nan 0.000 0.506 159 K N 0.627 121.083 120.400 0.093 0.000 2.891 159 K HA 0.590 4.910 4.320 0.000 0.000 0.315 159 K C 0.044 176.752 176.600 0.180 0.000 1.197 159 K CA 0.382 56.738 56.287 0.115 0.000 0.974 159 K CB 0.740 33.289 32.500 0.082 0.000 1.351 159 K HN 2.539 nan 8.250 nan 0.000 0.404 160 G N 2.129 111.046 108.800 0.195 0.000 2.354 160 G HA2 0.114 4.074 3.960 0.000 0.000 0.582 160 G HA3 0.114 4.074 3.960 0.000 0.000 0.582 160 G C -0.877 174.049 174.900 0.043 0.000 1.316 160 G CA -0.599 44.596 45.100 0.159 0.000 0.995 160 G HN 1.026 nan 8.290 nan 0.000 0.573 161 I N -1.424 119.124 120.570 -0.037 0.000 2.598 161 I HA 0.704 4.874 4.170 0.000 0.000 0.284 161 I C 0.236 176.271 176.117 -0.135 0.000 1.140 161 I CA -0.045 61.198 61.300 -0.095 0.000 1.420 161 I CB 0.357 38.271 38.000 -0.144 0.000 1.387 161 I HN 0.595 nan 8.210 nan 0.000 0.553 162 R N 4.536 124.952 120.500 -0.140 0.000 2.604 162 R HA 0.416 4.756 4.340 0.000 0.000 0.281 162 R C -1.537 174.687 176.300 -0.127 0.000 1.020 162 R CA -0.821 55.198 56.100 -0.135 0.000 0.899 162 R CB 1.775 32.081 30.300 0.011 0.000 1.205 162 R HN 0.538 nan 8.270 nan 0.000 0.450 163 Y N 1.429 121.734 120.300 0.009 0.000 2.729 163 Y HA -0.029 4.521 4.550 0.000 0.000 0.331 163 Y C 0.617 176.523 175.900 0.011 0.000 1.208 163 Y CA -0.159 57.946 58.100 0.008 0.000 1.521 163 Y CB 0.025 38.488 38.460 0.005 0.000 1.233 163 Y HN 0.299 nan 8.280 nan 0.000 0.539 164 E N 2.462 122.738 120.200 0.127 0.000 2.820 164 E HA 0.177 4.527 4.350 0.000 0.000 0.251 164 E C 0.757 177.408 176.600 0.084 0.000 0.944 164 E CA 1.131 57.580 56.400 0.082 0.000 0.955 164 E CB -0.223 29.514 29.700 0.062 0.000 0.904 164 E HN 0.830 nan 8.360 nan 0.000 0.513 165 G N 2.948 111.787 108.800 0.065 0.000 2.742 165 G HA2 -0.166 3.794 3.960 0.000 0.000 0.257 165 G HA3 -0.166 3.794 3.960 0.000 0.000 0.257 165 G C 0.223 175.158 174.900 0.058 0.000 1.143 165 G CA -0.136 44.996 45.100 0.053 0.000 1.064 165 G HN 0.335 nan 8.290 nan 0.000 0.529 166 E N -0.432 119.805 120.200 0.061 0.000 3.700 166 E HA 0.816 5.166 4.350 0.000 0.000 0.357 166 E C 1.727 178.352 176.600 0.041 0.000 0.577 166 E CA 0.854 57.291 56.400 0.063 0.000 1.888 166 E CB 0.105 29.855 29.700 0.083 0.000 2.230 166 E HN 1.116 nan 8.360 nan 0.000 0.479 167 L N -3.355 117.892 121.223 0.039 0.000 2.382 167 L HA 0.313 4.653 4.340 0.000 0.000 0.313 167 L C 0.075 176.961 176.870 0.028 0.000 0.638 167 L CA -0.676 54.181 54.840 0.028 0.000 1.170 167 L CB -0.042 42.029 42.059 0.020 0.000 1.705 167 L HN 0.127 nan 8.230 nan 0.000 0.334 168 V N -1.813 118.114 119.914 0.021 0.000 7.022 168 V HA 0.757 4.877 4.120 0.000 0.000 0.242 168 V C -0.192 175.910 176.094 0.014 0.000 1.627 168 V CA -0.222 62.091 62.300 0.022 0.000 0.737 168 V CB 1.314 33.150 31.823 0.021 0.000 1.827 168 V HN 0.853 nan 8.190 nan 0.000 0.336 169 R N -1.238 119.270 120.500 0.013 0.000 4.513 169 R HA 0.375 4.715 4.340 0.000 0.000 0.250 169 R C -1.921 174.388 176.300 0.015 0.000 0.900 169 R CA -0.333 55.770 56.100 0.006 0.000 0.654 169 R CB -0.402 29.895 30.300 -0.006 0.000 2.010 169 R HN 0.387 nan 8.270 nan 0.000 0.380 170 L N 0.000 121.236 121.223 0.021 0.000 2.949 170 L HA 0.000 4.340 4.340 0.000 0.000 0.249 170 L CA 0.000 54.858 54.840 0.030 0.000 0.813 170 L CB 0.000 42.071 42.059 0.021 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502