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 3k6a_1_E DATA FIRST_RESID 3 DATA SEQUENCE KAKIGIVTVS DRASAGIYED ISGKAIIDTL NDYLTSEWEP IYQVIPDEQD DATA SEQUENCE VIETTLIKXA DEQDCCLIVT TGGTGPAKRD VTPEATEAVC DRXXPGFGEL DATA SEQUENCE XRAESLKFVP TAILSRQTAG LRGDSLIVNL PGKPKSIREC LDAVFPAIPY DATA SEQUENCE CIDLXEGPYL ECNEAVIKPF R 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.667 176.600 0.112 0.000 0.988 3 K CA 0.000 56.343 56.287 0.093 0.000 0.838 3 K CB 0.000 32.542 32.500 0.071 0.000 1.064 4 A N 3.743 126.657 122.820 0.157 0.000 2.401 4 A HA 0.403 4.723 4.320 -0.000 0.000 0.259 4 A C -0.761 176.950 177.584 0.212 0.000 1.103 4 A CA 0.001 52.144 52.037 0.176 0.000 0.789 4 A CB 0.316 19.438 19.000 0.204 0.000 1.035 4 A HN 0.615 nan 8.150 nan 0.000 0.491 5 K N 1.858 122.360 120.400 0.172 0.000 2.274 5 K HA 0.618 4.938 4.320 -0.000 0.000 0.262 5 K C -1.324 175.397 176.600 0.201 0.000 0.961 5 K CA -0.014 56.383 56.287 0.184 0.000 0.833 5 K CB 1.832 34.401 32.500 0.115 0.000 1.102 5 K HN 0.647 nan 8.250 nan 0.000 0.436 6 I N 1.993 122.739 120.570 0.292 0.000 2.418 6 I HA 0.265 4.435 4.170 -0.000 0.000 0.287 6 I C 0.414 176.671 176.117 0.232 0.000 1.008 6 I CA -0.766 60.679 61.300 0.243 0.000 1.104 6 I CB 2.027 40.160 38.000 0.222 0.000 1.264 6 I HN 0.652 nan 8.210 nan 0.000 0.438 7 G N 7.008 115.898 108.800 0.149 0.000 2.403 7 G HA2 0.645 4.604 3.960 -0.000 0.000 0.259 7 G HA3 0.645 4.604 3.960 -0.000 0.000 0.259 7 G C -0.598 174.389 174.900 0.144 0.000 1.244 7 G CA -0.216 44.964 45.100 0.132 0.000 0.849 7 G HN 0.526 nan 8.290 nan 0.000 0.532 8 I N 1.740 122.416 120.570 0.177 0.000 2.468 8 I HA 0.238 4.408 4.170 -0.000 0.000 0.285 8 I C -0.681 175.528 176.117 0.153 0.000 1.039 8 I CA -0.780 60.641 61.300 0.202 0.000 1.074 8 I CB 2.487 40.670 38.000 0.306 0.000 1.228 8 I HN 0.106 nan 8.210 nan 0.000 0.436 9 V N 4.591 124.556 119.914 0.085 0.000 2.350 9 V HA 0.341 4.461 4.120 -0.000 0.000 0.285 9 V C 0.101 176.208 176.094 0.021 0.000 1.014 9 V CA -0.499 61.807 62.300 0.010 0.000 0.831 9 V CB 1.578 33.400 31.823 -0.003 0.000 1.000 9 V HN 0.684 nan 8.190 nan 0.000 0.433 10 T N 4.926 119.472 114.554 -0.014 0.000 2.728 10 T HA 0.423 4.773 4.350 -0.000 0.000 0.296 10 T C -0.051 174.638 174.700 -0.018 0.000 0.940 10 T CA -0.170 61.939 62.100 0.015 0.000 1.013 10 T CB 1.020 69.922 68.868 0.056 0.000 0.912 10 T HN 0.364 nan 8.240 nan 0.000 0.484 11 V N 3.717 123.631 119.914 0.000 0.000 2.347 11 V HA 0.745 4.864 4.120 -0.000 0.000 0.280 11 V C 0.121 176.216 176.094 0.002 0.000 1.021 11 V CA -0.472 61.824 62.300 -0.006 0.000 0.847 11 V CB 1.195 33.017 31.823 -0.001 0.000 0.990 11 V HN 0.932 nan 8.190 nan 0.000 0.444 12 S N 2.873 118.572 115.700 -0.003 0.000 2.546 12 S HA 0.178 4.648 4.470 -0.000 0.000 0.303 12 S C 0.228 174.828 174.600 0.000 0.000 1.067 12 S CA -0.629 57.573 58.200 0.004 0.000 0.944 12 S CB 1.261 64.468 63.200 0.012 0.000 1.155 12 S HN 0.711 nan 8.310 nan 0.000 0.449 13 D N 3.484 123.885 120.400 0.002 0.000 2.133 13 D HA -0.110 4.530 4.640 -0.000 0.000 0.195 13 D C 1.979 178.282 176.300 0.004 0.000 0.997 13 D CA 1.331 55.332 54.000 0.001 0.000 0.840 13 D CB 0.049 40.851 40.800 0.003 0.000 0.947 13 D HN 0.575 nan 8.370 nan 0.000 0.452 14 R N 0.525 121.030 120.500 0.009 0.000 2.073 14 R HA -0.035 4.305 4.340 -0.000 0.000 0.234 14 R C 2.298 178.607 176.300 0.016 0.000 1.134 14 R CA 1.276 57.385 56.100 0.014 0.000 0.952 14 R CB -0.376 29.936 30.300 0.019 0.000 0.850 14 R HN 0.122 nan 8.270 nan 0.000 0.433 15 A N 0.363 123.193 122.820 0.016 0.000 1.929 15 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 15 A C 2.234 179.821 177.584 0.004 0.000 1.176 15 A CA 1.559 53.606 52.037 0.018 0.000 0.628 15 A CB -0.439 18.575 19.000 0.023 0.000 0.816 15 A HN 0.295 nan 8.150 nan 0.000 0.444 16 S N -0.306 115.390 115.700 -0.005 0.000 2.382 16 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 16 S C 2.106 176.701 174.600 -0.007 0.000 1.027 16 S CA 1.514 59.705 58.200 -0.014 0.000 0.991 16 S CB -0.383 62.806 63.200 -0.018 0.000 0.823 16 S HN 0.776 nan 8.310 nan 0.000 0.469 17 A N -0.056 122.764 122.820 0.000 0.000 2.014 17 A HA 0.477 4.797 4.320 -0.000 0.000 0.218 17 A C 1.198 178.787 177.584 0.008 0.000 1.163 17 A CA 0.982 53.021 52.037 0.004 0.000 0.652 17 A CB -0.678 18.326 19.000 0.006 0.000 0.808 17 A HN 1.273 nan 8.150 nan 0.000 0.449 18 G N -1.368 107.439 108.800 0.013 0.000 2.621 18 G HA2 0.328 4.288 3.960 -0.000 0.000 0.355 18 G HA3 0.328 4.288 3.960 -0.000 0.000 0.355 18 G C -1.051 173.868 174.900 0.033 0.000 1.509 18 G CA -0.152 44.959 45.100 0.019 0.000 1.000 18 G HN 0.745 nan 8.290 nan 0.000 0.646 19 I N 2.623 123.216 120.570 0.038 0.000 2.802 19 I HA 0.535 4.705 4.170 -0.000 0.000 0.298 19 I C 1.425 177.588 176.117 0.077 0.000 1.176 19 I CA -1.487 59.853 61.300 0.066 0.000 1.025 19 I CB 1.938 39.972 38.000 0.058 0.000 1.243 19 I HN 0.690 nan 8.210 nan 0.000 0.424 20 Y N 5.682 125.990 120.300 0.013 0.000 2.114 20 Y HA -0.173 4.377 4.550 -0.000 0.000 0.282 20 Y C 0.473 176.383 175.900 0.016 0.000 1.165 20 Y CA 1.938 60.045 58.100 0.012 0.000 1.148 20 Y CB 0.255 38.719 38.460 0.007 0.000 0.972 20 Y HN 0.625 nan 8.280 nan 0.000 0.504 21 E N -0.718 119.465 120.200 -0.029 0.000 2.407 21 E HA 0.158 4.508 4.350 -0.000 0.000 0.279 21 E C -1.739 174.876 176.600 0.024 0.000 1.012 21 E CA -0.818 55.526 56.400 -0.093 0.000 0.800 21 E CB 1.137 30.787 29.700 -0.083 0.000 1.276 21 E HN 0.028 nan 8.360 nan 0.000 0.452 22 D N 2.434 122.848 120.400 0.024 0.000 2.500 22 D HA 0.177 4.817 4.640 -0.000 0.000 0.219 22 D C 1.028 177.357 176.300 0.048 0.000 1.137 22 D CA -0.692 53.348 54.000 0.067 0.000 0.946 22 D CB 0.262 41.150 40.800 0.146 0.000 1.022 22 D HN 0.617 nan 8.370 nan 0.000 0.518 23 I N -0.042 120.556 120.570 0.047 0.000 2.493 23 I HA -0.130 4.040 4.170 -0.000 0.000 0.254 23 I C 1.460 177.592 176.117 0.026 0.000 1.160 23 I CA 0.476 61.795 61.300 0.032 0.000 1.445 23 I CB -0.098 37.923 38.000 0.035 0.000 1.086 23 I HN 0.039 nan 8.210 nan 0.000 0.433 24 S N 1.889 117.615 115.700 0.043 0.000 2.345 24 S HA 0.008 4.478 4.470 -0.000 0.000 0.219 24 S C 2.152 176.785 174.600 0.055 0.000 1.031 24 S CA 1.256 59.483 58.200 0.044 0.000 0.984 24 S CB -1.007 62.224 63.200 0.052 0.000 0.874 24 S HN 0.689 nan 8.310 nan 0.000 0.451 25 G N 2.149 111.010 108.800 0.101 0.000 2.469 25 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 25 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 25 G C 1.441 176.339 174.900 -0.004 0.000 1.150 25 G CA 1.540 46.719 45.100 0.132 0.000 0.763 25 G HN 0.401 nan 8.290 nan 0.000 0.561 26 K N 1.300 121.679 120.400 -0.036 0.000 2.026 26 K HA 0.108 4.428 4.320 -0.000 0.000 0.208 26 K C 2.709 179.281 176.600 -0.046 0.000 1.048 26 K CA 1.642 57.888 56.287 -0.068 0.000 0.929 26 K CB -0.878 31.589 32.500 -0.056 0.000 0.713 26 K HN 0.187 nan 8.250 nan 0.000 0.439 27 A N 0.719 123.521 122.820 -0.029 0.000 1.908 27 A HA -0.140 4.179 4.320 -0.000 0.000 0.218 27 A C 2.312 179.858 177.584 -0.064 0.000 1.181 27 A CA 1.875 53.886 52.037 -0.043 0.000 0.627 27 A CB -0.718 18.265 19.000 -0.028 0.000 0.818 27 A HN 0.368 nan 8.150 nan 0.000 0.445 28 I N -0.511 120.038 120.570 -0.034 0.000 2.179 28 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 28 I C 2.323 178.410 176.117 -0.049 0.000 1.088 28 I CA 1.445 62.721 61.300 -0.040 0.000 1.357 28 I CB -0.361 37.654 38.000 0.025 0.000 1.051 28 I HN 0.304 nan 8.210 nan 0.000 0.409 29 I N 0.615 121.191 120.570 0.010 0.000 2.179 29 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 29 I C 2.076 178.229 176.117 0.060 0.000 1.088 29 I CA 1.414 62.779 61.300 0.108 0.000 1.357 29 I CB -0.482 37.539 38.000 0.036 0.000 1.051 29 I HN 0.232 nan 8.210 nan 0.000 0.409 30 D N 0.326 120.706 120.400 -0.034 0.000 2.117 30 D HA -0.129 4.510 4.640 -0.000 0.000 0.198 30 D C 2.257 178.458 176.300 -0.164 0.000 0.982 30 D CA 1.542 55.502 54.000 -0.066 0.000 0.828 30 D CB -0.377 40.381 40.800 -0.070 0.000 0.967 30 D HN 0.270 nan 8.370 nan 0.000 0.464 31 T N 1.239 115.631 114.554 -0.271 0.000 2.708 31 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 31 T C 2.251 176.454 174.700 -0.828 0.000 1.037 31 T CA 0.614 62.370 62.100 -0.573 0.000 1.146 31 T CB -0.305 68.220 68.868 -0.572 0.000 0.865 31 T HN 0.116 nan 8.240 nan 0.000 0.435 32 L N 1.088 121.967 121.223 -0.572 0.000 2.046 32 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 32 L C 2.645 179.316 176.870 -0.332 0.000 1.077 32 L CA 0.959 55.417 54.840 -0.636 0.000 0.747 32 L CB -0.639 40.929 42.059 -0.818 0.000 0.896 32 L HN 0.205 nan 8.230 nan 0.000 0.432 33 N N 0.088 118.800 118.700 0.020 0.000 2.104 33 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 33 N C 1.454 176.988 175.510 0.039 0.000 1.024 33 N CA 1.450 54.612 53.050 0.187 0.000 0.853 33 N CB -0.366 38.227 38.487 0.178 0.000 1.008 33 N HN 0.312 nan 8.380 nan 0.000 0.424 34 D N -0.169 120.178 120.400 -0.090 0.000 2.117 34 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 34 D C 1.775 178.096 176.300 0.035 0.000 0.987 34 D CA 0.929 54.891 54.000 -0.063 0.000 0.829 34 D CB -0.273 40.441 40.800 -0.142 0.000 0.961 34 D HN 0.307 nan 8.370 nan 0.000 0.460 35 Y N 0.360 120.553 120.300 -0.179 0.000 2.220 35 Y HA 0.125 4.675 4.550 -0.000 0.000 0.291 35 Y C 1.262 177.088 175.900 -0.122 0.000 1.129 35 Y CA 0.171 58.133 58.100 -0.229 0.000 1.161 35 Y CB -0.602 37.521 38.460 -0.562 0.000 0.997 35 Y HN -0.099 nan 8.280 nan 0.000 0.522 36 L N 0.945 122.201 121.223 0.056 0.000 2.264 36 L HA 0.206 4.546 4.340 -0.000 0.000 0.289 36 L C 1.333 178.289 176.870 0.144 0.000 1.044 36 L CA -0.127 54.759 54.840 0.076 0.000 0.807 36 L CB 1.514 43.546 42.059 -0.045 0.000 1.192 36 L HN 0.084 nan 8.230 nan 0.000 0.425 37 T N -2.679 111.954 114.554 0.132 0.000 3.044 37 T HA 0.017 4.367 4.350 -0.000 0.000 0.255 37 T C 0.955 175.746 174.700 0.151 0.000 1.073 37 T CA 0.157 62.335 62.100 0.129 0.000 1.125 37 T CB 0.013 68.942 68.868 0.102 0.000 0.908 37 T HN 0.568 nan 8.240 nan 0.000 0.480 38 S N 1.464 117.265 115.700 0.169 0.000 2.593 38 S HA 0.245 4.715 4.470 -0.000 0.000 0.269 38 S C -0.228 174.522 174.600 0.250 0.000 1.334 38 S CA -0.899 57.412 58.200 0.185 0.000 1.015 38 S CB 0.559 63.869 63.200 0.184 0.000 0.912 38 S HN 0.518 nan 8.310 nan 0.000 0.541 39 E N 2.051 122.373 120.200 0.204 0.000 2.338 39 E HA 0.249 4.599 4.350 -0.000 0.000 0.272 39 E C -0.391 176.384 176.600 0.291 0.000 1.029 39 E CA -0.268 56.247 56.400 0.192 0.000 0.872 39 E CB 0.513 30.269 29.700 0.093 0.000 1.015 39 E HN 0.739 nan 8.360 nan 0.000 0.417 40 W N 1.962 123.288 121.300 0.044 0.000 3.083 40 W HA 0.541 5.201 4.660 -0.000 0.000 0.333 40 W C -1.357 175.182 176.519 0.034 0.000 1.217 40 W CA -1.025 56.349 57.345 0.048 0.000 1.170 40 W CB 0.792 30.290 29.460 0.063 0.000 1.437 40 W HN 0.483 nan 8.180 nan 0.000 0.557 41 E N 3.643 123.887 120.200 0.073 0.000 2.185 41 E HA 0.407 4.757 4.350 -0.000 0.000 0.261 41 E C -2.430 174.182 176.600 0.020 0.000 0.879 41 E CA -2.334 53.988 56.400 -0.130 0.000 0.756 41 E CB 2.568 32.253 29.700 -0.025 0.000 1.152 41 E HN -0.034 nan 8.360 nan 0.000 0.416 42 P HA 0.196 nan 4.420 nan 0.000 0.280 42 P C -0.545 176.821 177.300 0.111 0.000 1.244 42 P CA -0.315 62.856 63.100 0.118 0.000 0.784 42 P CB 0.802 32.505 31.700 0.005 0.000 0.913 43 I N 4.493 125.167 120.570 0.173 0.000 2.328 43 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 43 I C -0.371 175.862 176.117 0.193 0.000 1.012 43 I CA -0.749 60.635 61.300 0.140 0.000 1.195 43 I CB 0.335 38.395 38.000 0.100 0.000 1.350 43 I HN 0.402 nan 8.210 nan 0.000 0.464 44 Y N 6.957 127.276 120.300 0.033 0.000 2.341 44 Y HA 0.509 5.059 4.550 0.000 0.000 0.338 44 Y C -0.717 175.193 175.900 0.017 0.000 0.965 44 Y CA -0.428 57.691 58.100 0.031 0.000 1.108 44 Y CB 1.206 39.680 38.460 0.024 0.000 1.180 44 Y HN 0.483 nan 8.280 nan 0.000 0.458 45 Q N 4.813 124.339 119.800 -0.457 0.000 2.397 45 Q HA 0.549 4.889 4.340 -0.000 0.000 0.275 45 Q C -1.524 174.136 176.000 -0.565 0.000 1.090 45 Q CA -1.048 54.472 55.803 -0.471 0.000 0.809 45 Q CB 2.980 31.599 28.738 -0.198 0.000 1.362 45 Q HN 0.586 nan 8.270 nan 0.000 0.431 46 V N 4.065 123.710 119.914 -0.448 0.000 2.384 46 V HA 0.570 4.690 4.120 -0.000 0.000 0.287 46 V C 0.100 176.107 176.094 -0.144 0.000 1.020 46 V CA -0.523 61.620 62.300 -0.261 0.000 0.850 46 V CB 1.165 32.870 31.823 -0.197 0.000 0.987 46 V HN 0.653 nan 8.190 nan 0.000 0.436 47 I N 3.491 124.004 120.570 -0.095 0.000 2.934 47 I HA 0.788 4.958 4.170 -0.000 0.000 0.306 47 I C -2.752 173.343 176.117 -0.037 0.000 1.110 47 I CA -2.691 58.572 61.300 -0.061 0.000 1.019 47 I CB 2.790 40.757 38.000 -0.056 0.000 1.227 47 I HN 0.331 nan 8.210 nan 0.000 0.434 48 P HA 0.103 nan 4.420 nan 0.000 0.277 48 P C -0.907 176.386 177.300 -0.012 0.000 1.271 48 P CA -0.142 62.948 63.100 -0.016 0.000 0.795 48 P CB 0.548 32.240 31.700 -0.014 0.000 1.101 49 D N 1.297 121.693 120.400 -0.007 0.000 2.671 49 D HA 0.074 4.714 4.640 -0.000 0.000 0.228 49 D C -0.094 176.203 176.300 -0.005 0.000 1.102 49 D CA 0.704 54.702 54.000 -0.004 0.000 1.044 49 D CB 0.016 40.816 40.800 0.000 0.000 1.113 49 D HN 0.198 nan 8.370 nan 0.000 0.480 50 E N 1.153 121.349 120.200 -0.007 0.000 2.220 50 E HA 0.046 4.396 4.350 -0.000 0.000 0.256 50 E C 0.778 177.374 176.600 -0.008 0.000 0.881 50 E CA -0.365 56.031 56.400 -0.007 0.000 0.766 50 E CB 2.045 31.740 29.700 -0.009 0.000 1.187 50 E HN 0.255 nan 8.360 nan 0.000 0.419 51 Q N 2.357 122.153 119.800 -0.006 0.000 2.077 51 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 51 Q C 0.523 176.519 176.000 -0.007 0.000 0.989 51 Q CA 1.881 57.681 55.803 -0.006 0.000 0.853 51 Q CB 0.316 29.051 28.738 -0.004 0.000 0.907 51 Q HN 0.397 nan 8.270 nan 0.000 0.418 52 D N -0.507 119.889 120.400 -0.007 0.000 2.123 52 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 52 D C 1.916 178.210 176.300 -0.010 0.000 0.992 52 D CA 1.216 55.211 54.000 -0.008 0.000 0.833 52 D CB -0.143 40.653 40.800 -0.007 0.000 0.954 52 D HN 0.161 nan 8.370 nan 0.000 0.455 53 V N 0.994 120.901 119.914 -0.012 0.000 2.358 53 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 53 V C 2.497 178.581 176.094 -0.017 0.000 1.047 53 V CA 0.955 63.246 62.300 -0.015 0.000 1.035 53 V CB -0.329 31.483 31.823 -0.018 0.000 0.658 53 V HN 0.164 nan 8.190 nan 0.000 0.452 54 I N 0.027 120.588 120.570 -0.015 0.000 2.179 54 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 54 I C 2.556 178.665 176.117 -0.013 0.000 1.088 54 I CA 1.743 63.034 61.300 -0.015 0.000 1.357 54 I CB -0.527 37.466 38.000 -0.011 0.000 1.051 54 I HN 0.353 nan 8.210 nan 0.000 0.409 55 E N 0.456 120.649 120.200 -0.011 0.000 2.070 55 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 55 E C 2.184 178.778 176.600 -0.011 0.000 1.004 55 E CA 2.111 58.505 56.400 -0.011 0.000 0.805 55 E CB -0.295 29.399 29.700 -0.009 0.000 0.744 55 E HN 0.474 nan 8.360 nan 0.000 0.451 56 T N 0.482 115.030 114.554 -0.011 0.000 2.720 56 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 56 T C 2.026 176.719 174.700 -0.012 0.000 1.037 56 T CA 1.744 63.837 62.100 -0.011 0.000 1.144 56 T CB -0.403 68.458 68.868 -0.012 0.000 0.864 56 T HN 0.199 nan 8.240 nan 0.000 0.444 57 T N 2.408 116.953 114.554 -0.015 0.000 2.737 57 T HA 0.060 4.410 4.350 -0.000 0.000 0.265 57 T C 2.019 176.712 174.700 -0.011 0.000 1.038 57 T CA 0.873 62.962 62.100 -0.018 0.000 1.144 57 T CB -0.462 68.390 68.868 -0.026 0.000 0.866 57 T HN 0.249 nan 8.240 nan 0.000 0.434 58 L N 0.242 121.459 121.223 -0.011 0.000 2.046 58 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 58 L C 2.497 179.363 176.870 -0.007 0.000 1.077 58 L CA 1.230 56.065 54.840 -0.008 0.000 0.747 58 L CB -0.613 41.439 42.059 -0.012 0.000 0.896 58 L HN 0.256 nan 8.230 nan 0.000 0.432 59 I N -0.467 120.098 120.570 -0.008 0.000 2.179 59 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 59 I C 1.847 177.962 176.117 -0.003 0.000 1.088 59 I CA 0.837 62.133 61.300 -0.007 0.000 1.357 59 I CB -0.190 37.806 38.000 -0.007 0.000 1.051 59 I HN 0.213 nan 8.210 nan 0.000 0.409 63 D N 0.559 120.961 120.400 0.002 0.000 2.162 63 D HA 0.059 4.699 4.640 -0.000 0.000 0.205 63 D C 1.629 177.932 176.300 0.005 0.000 0.964 63 D CA 1.552 55.553 54.000 0.002 0.000 0.847 63 D CB 0.088 40.888 40.800 -0.001 0.000 0.988 63 D HN 0.705 nan 8.370 nan 0.000 0.480 64 E N -0.379 119.825 120.200 0.007 0.000 2.372 64 E HA 0.121 4.471 4.350 -0.000 0.000 0.201 64 E C 1.236 177.844 176.600 0.013 0.000 0.938 64 E CA 0.130 56.535 56.400 0.008 0.000 0.944 64 E CB 0.394 30.098 29.700 0.006 0.000 0.937 64 E HN 0.184 nan 8.360 nan 0.000 0.495 65 Q N 0.616 120.426 119.800 0.017 0.000 2.247 65 Q HA 0.027 4.367 4.340 -0.000 0.000 0.211 65 Q C -0.632 175.387 176.000 0.031 0.000 0.861 65 Q CA -0.054 55.763 55.803 0.024 0.000 0.949 65 Q CB 0.680 29.435 28.738 0.028 0.000 1.115 65 Q HN 0.055 nan 8.270 nan 0.000 0.507 66 D N 0.079 120.495 120.400 0.026 0.000 2.708 66 D HA -0.170 4.470 4.640 -0.000 0.000 0.236 66 D C -1.270 175.054 176.300 0.040 0.000 1.146 66 D CA 0.220 54.237 54.000 0.029 0.000 0.662 66 D CB -1.352 39.466 40.800 0.029 0.000 1.059 66 D HN 0.318 nan 8.370 nan 0.000 0.428 67 C N 1.039 120.364 119.300 0.041 0.000 2.555 67 C HA 0.276 4.736 4.460 -0.000 0.000 0.385 67 C C 2.636 177.648 174.990 0.036 0.000 1.296 67 C CA -0.285 58.766 59.018 0.054 0.000 1.757 67 C CB -1.089 26.686 27.740 0.057 0.000 2.445 67 C HN 0.736 nan 8.230 nan 0.000 0.571 68 C N 2.881 122.206 119.300 0.042 0.000 2.446 68 C HA 0.214 4.674 4.460 -0.000 0.000 0.279 68 C C 0.499 175.488 174.990 -0.002 0.000 1.366 68 C CA 0.308 59.337 59.018 0.017 0.000 1.763 68 C CB -1.346 26.408 27.740 0.024 0.000 1.929 68 C HN 0.774 nan 8.230 nan 0.000 0.509 69 L N 0.140 121.374 121.223 0.017 0.000 2.431 69 L HA 0.793 5.133 4.340 -0.000 0.000 0.266 69 L C -1.205 175.682 176.870 0.029 0.000 0.978 69 L CA -0.885 53.958 54.840 0.005 0.000 0.822 69 L CB 1.604 43.672 42.059 0.015 0.000 1.310 69 L HN 0.251 nan 8.230 nan 0.000 0.409 70 I N 5.370 125.946 120.570 0.009 0.000 2.499 70 I HA 0.572 4.742 4.170 -0.000 0.000 0.288 70 I C -0.813 175.315 176.117 0.018 0.000 1.048 70 I CA -0.978 60.337 61.300 0.026 0.000 1.062 70 I CB 2.137 40.145 38.000 0.012 0.000 1.238 70 I HN 0.480 nan 8.210 nan 0.000 0.426 71 V N 2.045 121.987 119.914 0.047 0.000 2.555 71 V HA 0.820 4.940 4.120 -0.000 0.000 0.302 71 V C 0.017 176.141 176.094 0.051 0.000 1.038 71 V CA -0.342 61.987 62.300 0.047 0.000 0.887 71 V CB 1.431 33.296 31.823 0.070 0.000 0.991 71 V HN 0.807 nan 8.190 nan 0.000 0.434 72 T N 0.462 115.038 114.554 0.037 0.000 2.918 72 T HA 0.754 5.104 4.350 -0.000 0.000 0.286 72 T C -0.137 174.589 174.700 0.042 0.000 1.026 72 T CA -0.338 61.783 62.100 0.035 0.000 1.031 72 T CB 1.755 70.634 68.868 0.018 0.000 1.046 72 T HN 1.238 nan 8.240 nan 0.000 0.479 73 T N 0.166 114.745 114.554 0.043 0.000 2.928 73 T HA 0.667 5.017 4.350 -0.000 0.000 0.296 73 T C -0.028 174.692 174.700 0.033 0.000 1.000 73 T CA 0.758 62.883 62.100 0.043 0.000 0.989 73 T CB 0.297 69.196 68.868 0.052 0.000 1.005 73 T HN 2.027 nan 8.240 nan 0.000 0.442 74 G N 2.004 110.821 108.800 0.029 0.000 2.629 74 G HA2 0.415 4.375 3.960 -0.000 0.000 0.686 74 G HA3 0.415 4.375 3.960 -0.000 0.000 0.686 74 G C 0.560 175.471 174.900 0.019 0.000 1.232 74 G CA 0.326 45.440 45.100 0.023 0.000 0.803 74 G HN 2.196 nan 8.290 nan 0.000 0.638 75 G N -0.906 107.904 108.800 0.017 0.000 2.225 75 G HA2 0.160 4.120 3.960 -0.000 0.000 0.264 75 G HA3 0.160 4.120 3.960 -0.000 0.000 0.264 75 G C 0.949 175.858 174.900 0.015 0.000 1.060 75 G CA 1.559 46.667 45.100 0.013 0.000 0.833 75 G HN 2.611 nan 8.290 nan 0.000 0.498 76 T N -3.034 111.531 114.554 0.019 0.000 3.084 76 T HA 0.585 4.935 4.350 -0.000 0.000 0.270 76 T C 1.319 176.032 174.700 0.021 0.000 1.008 76 T CA 0.961 63.074 62.100 0.021 0.000 0.900 76 T CB 1.180 70.064 68.868 0.026 0.000 1.084 76 T HN 1.273 nan 8.240 nan 0.000 0.538 77 G N 2.211 111.023 108.800 0.019 0.000 2.531 77 G HA2 0.542 4.502 3.960 -0.000 0.000 0.281 77 G HA3 0.542 4.502 3.960 -0.000 0.000 0.281 77 G C -1.642 173.268 174.900 0.016 0.000 1.382 77 G CA -1.432 43.679 45.100 0.019 0.000 1.045 77 G HN 0.063 nan 8.290 nan 0.000 0.533 78 P HA 0.167 nan 4.420 nan 0.000 0.245 78 P C 0.790 178.096 177.300 0.011 0.000 1.206 78 P CA 0.402 63.510 63.100 0.012 0.000 0.781 78 P CB 0.128 31.836 31.700 0.012 0.000 0.994 79 A N 1.220 124.047 122.820 0.011 0.000 2.520 79 A HA 0.015 4.335 4.320 -0.000 0.000 0.235 79 A C 1.785 179.373 177.584 0.008 0.000 1.065 79 A CA 0.192 52.234 52.037 0.009 0.000 0.764 79 A CB 0.193 19.199 19.000 0.010 0.000 1.002 79 A HN -0.042 nan 8.150 nan 0.000 0.502 80 K N 0.867 121.271 120.400 0.007 0.000 2.074 80 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 80 K C 1.603 178.206 176.600 0.005 0.000 1.048 80 K CA 2.240 58.531 56.287 0.006 0.000 0.926 80 K CB -0.109 32.394 32.500 0.005 0.000 0.713 80 K HN 0.707 nan 8.250 nan 0.000 0.444 81 R N 0.461 120.965 120.500 0.005 0.000 2.310 81 R HA 0.045 4.385 4.340 -0.000 0.000 0.202 81 R C -0.410 175.893 176.300 0.005 0.000 0.933 81 R CA 0.189 56.292 56.100 0.004 0.000 1.054 81 R CB 0.093 30.395 30.300 0.004 0.000 0.985 81 R HN 0.193 nan 8.270 nan 0.000 0.489 82 D N 1.146 121.550 120.400 0.007 0.000 2.383 82 D HA 0.005 4.645 4.640 -0.000 0.000 0.245 82 D C 0.787 177.091 176.300 0.007 0.000 1.263 82 D CA 0.229 54.233 54.000 0.008 0.000 0.936 82 D CB 1.306 42.113 40.800 0.011 0.000 1.053 82 D HN -0.005 nan 8.370 nan 0.000 0.507 83 V N -0.063 119.854 119.914 0.005 0.000 3.166 83 V HA 0.114 4.234 4.120 -0.000 0.000 0.332 83 V C 1.461 177.556 176.094 0.002 0.000 1.434 83 V CA -0.275 62.027 62.300 0.003 0.000 1.121 83 V CB 0.338 32.162 31.823 0.001 0.000 1.062 83 V HN 0.205 nan 8.190 nan 0.000 0.489 84 T N 2.015 116.571 114.554 0.004 0.000 2.746 84 T HA -0.014 4.336 4.350 -0.000 0.000 0.267 84 T C -0.277 174.425 174.700 0.002 0.000 1.039 84 T CA 2.462 64.563 62.100 0.003 0.000 1.142 84 T CB -0.936 67.936 68.868 0.006 0.000 0.866 84 T HN 0.500 nan 8.240 nan 0.000 0.444 85 P HA -0.016 nan 4.420 nan 0.000 0.216 85 P C 1.275 178.576 177.300 0.001 0.000 1.153 85 P CA 1.047 64.150 63.100 0.004 0.000 0.848 85 P CB -0.020 31.686 31.700 0.010 0.000 0.787 86 E N -0.080 120.121 120.200 0.002 0.000 2.058 86 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 86 E C 2.156 178.754 176.600 -0.003 0.000 0.997 86 E CA 1.667 58.067 56.400 -0.000 0.000 0.801 86 E CB -1.144 28.556 29.700 0.001 0.000 0.746 86 E HN 0.134 nan 8.360 nan 0.000 0.450 87 A N 0.306 123.123 122.820 -0.004 0.000 1.933 87 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 87 A C 2.348 179.926 177.584 -0.010 0.000 1.175 87 A CA 2.045 54.078 52.037 -0.007 0.000 0.628 87 A CB -0.957 18.038 19.000 -0.007 0.000 0.814 87 A HN 0.264 nan 8.150 nan 0.000 0.444 88 T N 0.055 114.603 114.554 -0.011 0.000 2.737 88 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 88 T C 1.733 176.422 174.700 -0.018 0.000 1.038 88 T CA 1.643 63.733 62.100 -0.017 0.000 1.144 88 T CB -0.268 68.588 68.868 -0.020 0.000 0.866 88 T HN 0.683 nan 8.240 nan 0.000 0.434 89 E N 1.243 121.435 120.200 -0.012 0.000 2.153 89 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 89 E C 2.476 179.070 176.600 -0.010 0.000 0.988 89 E CA 0.900 57.294 56.400 -0.010 0.000 0.811 89 E CB -0.203 29.494 29.700 -0.005 0.000 0.746 89 E HN 0.472 nan 8.360 nan 0.000 0.466 90 A N 1.080 123.894 122.820 -0.009 0.000 1.969 90 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 90 A C 2.437 180.015 177.584 -0.010 0.000 1.169 90 A CA 1.531 53.563 52.037 -0.008 0.000 0.635 90 A CB -0.449 18.547 19.000 -0.007 0.000 0.810 90 A HN 0.248 nan 8.150 nan 0.000 0.445 91 V N -4.250 115.656 119.914 -0.013 0.000 3.471 91 V HA 0.165 4.285 4.120 -0.000 0.000 0.258 91 V C 0.780 176.864 176.094 -0.018 0.000 1.192 91 V CA -0.188 62.104 62.300 -0.014 0.000 1.116 91 V CB -1.228 30.586 31.823 -0.015 0.000 0.792 91 V HN 0.387 nan 8.190 nan 0.000 0.459 92 C N 3.111 122.398 119.300 -0.021 0.000 2.369 92 C HA 0.473 4.933 4.460 -0.000 0.000 0.358 92 C C 1.586 176.565 174.990 -0.019 0.000 1.274 92 C CA 0.290 59.292 59.018 -0.026 0.000 1.935 92 C CB 0.609 28.328 27.740 -0.035 0.000 2.431 92 C HN 0.794 nan 8.230 nan 0.000 0.545 93 D N 1.042 121.431 120.400 -0.019 0.000 2.289 93 D HA 0.017 4.657 4.640 -0.000 0.000 0.207 93 D C 0.811 177.103 176.300 -0.012 0.000 0.966 93 D CA 0.838 54.830 54.000 -0.014 0.000 0.868 93 D CB 0.334 41.127 40.800 -0.012 0.000 0.943 93 D HN 0.565 nan 8.370 nan 0.000 0.514 98 G N 0.298 109.170 108.800 0.120 0.000 2.432 98 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 98 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 98 G C 1.303 176.198 174.900 -0.009 0.000 1.135 98 G CA 0.930 46.044 45.100 0.025 0.000 0.767 98 G HN 0.240 nan 8.290 nan 0.000 0.550 99 F N 1.285 121.238 119.950 0.005 0.000 2.060 99 F HA 0.057 4.584 4.527 0.000 0.000 0.295 99 F C 2.986 178.796 175.800 0.017 0.000 1.120 99 F CA 1.213 59.220 58.000 0.011 0.000 1.205 99 F CB -0.623 38.384 39.000 0.012 0.000 0.986 99 F HN 0.178 nan 8.300 nan 0.000 0.470 100 G N -0.430 108.501 108.800 0.219 0.000 2.440 100 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 100 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 100 G C 1.464 176.410 174.900 0.076 0.000 1.154 100 G CA 1.090 46.264 45.100 0.123 0.000 0.767 100 G HN 0.359 nan 8.290 nan 0.000 0.552 101 E N -0.450 119.784 120.200 0.057 0.000 2.038 101 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 101 E C 1.375 177.981 176.600 0.010 0.000 1.000 101 E CA 0.258 56.673 56.400 0.024 0.000 0.803 101 E CB -0.154 29.551 29.700 0.008 0.000 0.750 101 E HN 0.339 nan 8.360 nan 0.000 0.448 105 A N 1.771 124.599 122.820 0.014 0.000 1.892 105 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 105 A C 1.758 179.331 177.584 -0.019 0.000 1.188 105 A CA 1.658 53.690 52.037 -0.009 0.000 0.631 105 A CB -0.308 18.680 19.000 -0.020 0.000 0.822 105 A HN 0.236 nan 8.150 nan 0.000 0.447 106 E N -0.444 119.759 120.200 0.005 0.000 2.047 106 E HA -0.126 4.223 4.350 -0.000 0.000 0.191 106 E C 2.366 179.002 176.600 0.059 0.000 0.987 106 E CA 1.263 57.671 56.400 0.013 0.000 0.799 106 E CB -0.639 29.100 29.700 0.064 0.000 0.752 106 E HN 0.559 nan 8.360 nan 0.000 0.449 107 S N 0.802 116.575 115.700 0.121 0.000 2.382 107 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 107 S C 1.945 176.626 174.600 0.135 0.000 1.027 107 S CA 0.676 58.995 58.200 0.198 0.000 0.991 107 S CB -0.135 63.149 63.200 0.140 0.000 0.823 107 S HN 0.142 nan 8.310 nan 0.000 0.469 108 L N 1.571 122.816 121.223 0.037 0.000 2.265 108 L HA 0.078 4.418 4.340 -0.000 0.000 0.215 108 L C 2.033 178.859 176.870 -0.073 0.000 1.117 108 L CA 1.602 56.441 54.840 -0.001 0.000 0.782 108 L CB -0.454 41.599 42.059 -0.010 0.000 0.914 108 L HN 0.208 nan 8.230 nan 0.000 0.441 109 K N -1.431 118.850 120.400 -0.198 0.000 2.209 109 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 109 K C 1.659 178.000 176.600 -0.431 0.000 1.048 109 K CA 1.486 57.538 56.287 -0.392 0.000 0.940 109 K CB -0.153 31.981 32.500 -0.610 0.000 0.729 109 K HN 0.288 nan 8.250 nan 0.000 0.451 110 F N 0.131 120.086 119.950 0.007 0.000 2.343 110 F HA 0.023 4.550 4.527 -0.000 0.000 0.286 110 F C 0.989 176.794 175.800 0.007 0.000 1.057 110 F CA -0.295 57.709 58.000 0.008 0.000 1.365 110 F CB 0.105 39.111 39.000 0.010 0.000 1.114 110 F HN -0.265 nan 8.300 nan 0.000 0.545 111 V N -2.462 117.563 119.914 0.184 0.000 2.686 111 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 111 V C -2.334 173.800 176.094 0.067 0.000 1.065 111 V CA -1.819 60.549 62.300 0.112 0.000 0.894 111 V CB 2.024 33.912 31.823 0.107 0.000 1.004 111 V HN -0.162 nan 8.190 nan 0.000 0.424 112 P HA -0.021 nan 4.420 nan 0.000 0.229 112 P C 1.320 178.638 177.300 0.030 0.000 1.160 112 P CA 1.609 64.726 63.100 0.029 0.000 0.777 112 P CB -0.113 31.600 31.700 0.021 0.000 0.814 113 T N -3.252 111.324 114.554 0.036 0.000 3.163 113 T HA 0.187 4.537 4.350 -0.000 0.000 0.260 113 T C 1.820 176.543 174.700 0.038 0.000 1.156 113 T CA 0.610 62.729 62.100 0.033 0.000 1.072 113 T CB -0.769 68.118 68.868 0.031 0.000 0.937 113 T HN 0.004 nan 8.240 nan 0.000 0.528 114 A N 2.830 125.678 122.820 0.046 0.000 1.948 114 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 114 A C 2.283 179.889 177.584 0.038 0.000 1.177 114 A CA 1.685 53.752 52.037 0.050 0.000 0.636 114 A CB -0.965 18.069 19.000 0.056 0.000 0.815 114 A HN 0.896 nan 8.150 nan 0.000 0.449 115 I N -3.055 117.532 120.570 0.029 0.000 3.176 115 I HA -0.036 4.134 4.170 -0.000 0.000 0.275 115 I C 1.429 177.560 176.117 0.023 0.000 1.298 115 I CA 0.867 62.181 61.300 0.024 0.000 1.445 115 I CB -0.235 37.775 38.000 0.017 0.000 1.075 115 I HN 0.203 nan 8.210 nan 0.000 0.482 116 L N 0.640 121.878 121.223 0.025 0.000 2.492 116 L HA 0.105 4.445 4.340 -0.000 0.000 0.223 116 L C 1.478 178.364 176.870 0.025 0.000 1.132 116 L CA 0.048 54.902 54.840 0.023 0.000 0.850 116 L CB -0.361 41.711 42.059 0.022 0.000 0.966 116 L HN 0.259 nan 8.230 nan 0.000 0.454 117 S N 0.624 116.342 115.700 0.031 0.000 2.531 117 S HA 0.141 4.611 4.470 -0.000 0.000 0.279 117 S C 1.001 175.620 174.600 0.032 0.000 1.305 117 S CA -0.332 57.888 58.200 0.034 0.000 1.058 117 S CB 0.480 63.705 63.200 0.042 0.000 0.899 117 S HN 0.279 nan 8.310 nan 0.000 0.493 118 R N 2.731 123.249 120.500 0.029 0.000 2.507 118 R HA 0.159 4.498 4.340 -0.000 0.000 0.298 118 R C 0.126 176.445 176.300 0.030 0.000 0.999 118 R CA -0.186 55.930 56.100 0.027 0.000 1.082 118 R CB 0.228 30.540 30.300 0.021 0.000 1.246 118 R HN 0.689 nan 8.270 nan 0.000 0.553 119 Q N 0.939 120.762 119.800 0.038 0.000 2.310 119 Q HA -0.049 4.291 4.340 -0.000 0.000 0.315 119 Q C 0.159 176.188 176.000 0.048 0.000 1.081 119 Q CA 1.020 56.849 55.803 0.044 0.000 0.981 119 Q CB 0.822 29.596 28.738 0.059 0.000 1.184 119 Q HN -0.020 nan 8.270 nan 0.000 0.389 120 T N -0.057 114.518 114.554 0.036 0.000 2.716 120 T HA 0.857 5.207 4.350 -0.000 0.000 0.286 120 T C -1.880 172.818 174.700 -0.004 0.000 1.052 120 T CA -0.082 62.038 62.100 0.033 0.000 1.024 120 T CB 1.634 70.513 68.868 0.019 0.000 1.349 120 T HN 0.679 nan 8.240 nan 0.000 0.525 121 A N -0.438 122.358 122.820 -0.040 0.000 2.612 121 A HA 0.922 5.242 4.320 -0.000 0.000 0.293 121 A C -0.319 177.174 177.584 -0.151 0.000 1.075 121 A CA -0.043 51.889 52.037 -0.175 0.000 0.680 121 A CB 1.382 20.108 19.000 -0.456 0.000 1.279 121 A HN 1.466 nan 8.150 nan 0.000 0.411 122 G N -0.764 107.922 108.800 -0.190 0.000 2.550 122 G HA2 0.586 4.546 3.960 -0.000 0.000 0.293 122 G HA3 0.586 4.546 3.960 -0.000 0.000 0.293 122 G C -1.948 172.876 174.900 -0.127 0.000 1.402 122 G CA -0.666 44.361 45.100 -0.121 0.000 0.784 122 G HN 0.887 nan 8.290 nan 0.000 0.482 123 L N 0.380 121.554 121.223 -0.082 0.000 2.341 123 L HA 0.662 5.002 4.340 -0.000 0.000 0.278 123 L C 0.253 177.094 176.870 -0.048 0.000 1.005 123 L CA -0.829 53.969 54.840 -0.069 0.000 0.818 123 L CB 2.181 44.208 42.059 -0.055 0.000 1.259 123 L HN 0.521 nan 8.230 nan 0.000 0.418 124 R N 2.430 122.904 120.500 -0.044 0.000 2.272 124 R HA 0.546 4.886 4.340 -0.000 0.000 0.323 124 R C 0.572 176.857 176.300 -0.026 0.000 1.002 124 R CA 0.529 56.611 56.100 -0.030 0.000 0.900 124 R CB 0.938 31.223 30.300 -0.026 0.000 1.151 124 R HN 0.870 nan 8.270 nan 0.000 0.507 125 G N 4.071 112.858 108.800 -0.022 0.000 2.591 125 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.298 125 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.298 125 G C 0.194 175.080 174.900 -0.024 0.000 1.195 125 G CA 0.593 45.681 45.100 -0.019 0.000 0.989 125 G HN 0.785 nan 8.290 nan 0.000 0.551 126 D N 0.647 121.034 120.400 -0.021 0.000 2.328 126 D HA 0.338 4.978 4.640 -0.000 0.000 0.221 126 D C 0.958 177.239 176.300 -0.030 0.000 1.072 126 D CA 0.808 54.793 54.000 -0.025 0.000 0.850 126 D CB 0.064 40.853 40.800 -0.018 0.000 0.922 126 D HN 0.416 nan 8.370 nan 0.000 0.516 127 S N 0.537 116.218 115.700 -0.031 0.000 2.457 127 S HA 0.386 4.856 4.470 -0.000 0.000 0.289 127 S C -0.388 174.176 174.600 -0.061 0.000 1.163 127 S CA -0.884 57.295 58.200 -0.035 0.000 1.078 127 S CB 1.403 64.590 63.200 -0.023 0.000 0.987 127 S HN 0.253 nan 8.310 nan 0.000 0.482 128 L N 5.032 126.207 121.223 -0.081 0.000 2.305 128 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 128 L C -1.009 175.781 176.870 -0.133 0.000 1.085 128 L CA 0.106 54.864 54.840 -0.138 0.000 0.813 128 L CB 0.178 42.133 42.059 -0.172 0.000 1.157 128 L HN 0.589 nan 8.230 nan 0.000 0.436 129 I N 5.855 126.329 120.570 -0.160 0.000 2.406 129 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 129 I C -0.969 175.039 176.117 -0.181 0.000 0.999 129 I CA -0.802 60.424 61.300 -0.124 0.000 1.124 129 I CB 1.828 39.779 38.000 -0.081 0.000 1.289 129 I HN 0.251 nan 8.210 nan 0.000 0.441 130 V N 5.208 125.042 119.914 -0.134 0.000 2.531 130 V HA 0.307 4.427 4.120 -0.000 0.000 0.301 130 V C -0.288 175.792 176.094 -0.023 0.000 1.034 130 V CA -0.830 61.395 62.300 -0.125 0.000 0.865 130 V CB 1.901 33.661 31.823 -0.105 0.000 0.995 130 V HN 0.697 nan 8.190 nan 0.000 0.424 131 N N 4.762 123.460 118.700 -0.003 0.000 2.422 131 N HA 0.594 5.334 4.740 -0.000 0.000 0.264 131 N C -0.870 174.672 175.510 0.053 0.000 1.063 131 N CA -0.488 52.576 53.050 0.024 0.000 0.959 131 N CB 1.135 39.636 38.487 0.022 0.000 1.087 131 N HN 0.521 nan 8.380 nan 0.000 0.483 132 L N 2.942 124.198 121.223 0.055 0.000 2.358 132 L HA 0.617 4.957 4.340 -0.000 0.000 0.268 132 L C -1.984 174.917 176.870 0.053 0.000 1.032 132 L CA -2.095 52.785 54.840 0.065 0.000 0.805 132 L CB 1.001 43.101 42.059 0.068 0.000 1.253 132 L HN 0.316 nan 8.230 nan 0.000 0.452 133 P HA 0.147 nan 4.420 nan 0.000 0.297 133 P C 0.228 177.548 177.300 0.035 0.000 1.303 133 P CA -0.322 62.803 63.100 0.042 0.000 0.753 133 P CB 0.572 32.297 31.700 0.042 0.000 1.281 134 G N -1.122 107.695 108.800 0.028 0.000 2.559 134 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.209 134 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.209 134 G C 0.304 175.215 174.900 0.019 0.000 1.151 134 G CA 0.080 45.195 45.100 0.025 0.000 0.824 134 G HN 0.313 nan 8.290 nan 0.000 0.543 135 K N 1.289 121.695 120.400 0.010 0.000 2.416 135 K HA 0.131 4.451 4.320 -0.000 0.000 0.283 135 K C -1.622 174.974 176.600 -0.006 0.000 1.037 135 K CA -1.342 54.945 56.287 -0.001 0.000 0.995 135 K CB 1.646 34.138 32.500 -0.014 0.000 0.938 135 K HN -0.058 nan 8.250 nan 0.000 0.475 136 P HA -0.258 nan 4.420 nan 0.000 0.216 136 P C 1.052 178.334 177.300 -0.029 0.000 1.154 136 P CA 1.428 64.517 63.100 -0.017 0.000 0.865 136 P CB 0.222 31.912 31.700 -0.017 0.000 0.789 137 K N -0.412 119.964 120.400 -0.041 0.000 2.044 137 K HA -0.137 4.182 4.320 -0.000 0.000 0.210 137 K C 2.106 178.670 176.600 -0.059 0.000 1.049 137 K CA 2.104 58.353 56.287 -0.064 0.000 0.927 137 K CB -0.449 31.993 32.500 -0.096 0.000 0.713 137 K HN 0.001 nan 8.250 nan 0.000 0.443 138 S N 0.771 116.444 115.700 -0.046 0.000 2.383 138 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 138 S C 1.892 176.502 174.600 0.016 0.000 1.026 138 S CA 1.211 59.400 58.200 -0.018 0.000 0.981 138 S CB -0.238 62.961 63.200 -0.003 0.000 0.818 138 S HN 0.260 nan 8.310 nan 0.000 0.472 139 I N 1.249 121.825 120.570 0.011 0.000 2.127 139 I HA -0.231 3.939 4.170 -0.000 0.000 0.241 139 I C 2.740 178.872 176.117 0.025 0.000 1.075 139 I CA 1.295 62.608 61.300 0.022 0.000 1.334 139 I CB -0.218 37.786 38.000 0.007 0.000 1.040 139 I HN 0.158 nan 8.210 nan 0.000 0.405 140 R N 1.342 121.842 120.500 -0.001 0.000 2.081 140 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 140 R C 1.999 178.338 176.300 0.064 0.000 1.131 140 R CA 1.753 57.856 56.100 0.004 0.000 0.960 140 R CB -0.449 29.837 30.300 -0.024 0.000 0.856 140 R HN 0.376 nan 8.270 nan 0.000 0.436 141 E N -0.911 119.320 120.200 0.052 0.000 2.077 141 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 141 E C 2.181 178.852 176.600 0.118 0.000 0.989 141 E CA 1.513 57.966 56.400 0.089 0.000 0.800 141 E CB -0.222 29.523 29.700 0.075 0.000 0.746 141 E HN 0.332 nan 8.360 nan 0.000 0.452 142 C N 0.456 119.821 119.300 0.109 0.000 2.436 142 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 142 C C 2.587 177.673 174.990 0.160 0.000 1.241 142 C CA 0.584 59.678 59.018 0.126 0.000 1.721 142 C CB -0.886 26.923 27.740 0.115 0.000 2.043 142 C HN 0.409 nan 8.230 nan 0.000 0.472 143 L N 0.550 121.882 121.223 0.182 0.000 2.079 143 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 143 L C 2.234 179.289 176.870 0.308 0.000 1.081 143 L CA 1.508 56.518 54.840 0.283 0.000 0.752 143 L CB -0.785 41.436 42.059 0.269 0.000 0.896 143 L HN 0.336 nan 8.230 nan 0.000 0.433 144 D N 0.068 120.618 120.400 0.251 0.000 2.149 144 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 144 D C 2.163 178.522 176.300 0.098 0.000 0.990 144 D CA 1.519 55.623 54.000 0.172 0.000 0.839 144 D CB 0.028 40.915 40.800 0.145 0.000 0.948 144 D HN 0.365 nan 8.370 nan 0.000 0.460 145 A N 0.252 123.133 122.820 0.101 0.000 1.898 145 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 145 A C 2.339 179.933 177.584 0.017 0.000 1.183 145 A CA 1.661 53.727 52.037 0.049 0.000 0.622 145 A CB -0.346 18.683 19.000 0.049 0.000 0.824 145 A HN 0.228 nan 8.150 nan 0.000 0.444 146 V N -4.888 115.067 119.914 0.069 0.000 3.125 146 V HA 0.162 4.282 4.120 -0.000 0.000 0.249 146 V C 2.097 178.241 176.094 0.084 0.000 1.113 146 V CA 1.012 63.321 62.300 0.016 0.000 1.106 146 V CB -0.921 30.965 31.823 0.105 0.000 0.768 146 V HN 0.289 nan 8.190 nan 0.000 0.468 147 F N 2.574 122.540 119.950 0.026 0.000 2.202 147 F HA 0.066 4.593 4.527 -0.000 0.000 0.301 147 F C -0.250 175.498 175.800 -0.086 0.000 1.082 147 F CA 1.808 59.798 58.000 -0.016 0.000 1.313 147 F CB -1.161 37.787 39.000 -0.088 0.000 1.024 147 F HN 0.283 nan 8.300 nan 0.000 0.495 148 P HA -0.156 nan 4.420 nan 0.000 0.223 148 P C 0.956 178.227 177.300 -0.048 0.000 1.144 148 P CA 1.817 64.902 63.100 -0.024 0.000 0.783 148 P CB -0.199 31.492 31.700 -0.015 0.000 0.771 149 A N -1.732 121.039 122.820 -0.081 0.000 2.195 149 A HA 0.082 4.402 4.320 -0.000 0.000 0.210 149 A C 1.952 179.513 177.584 -0.039 0.000 1.165 149 A CA 0.274 52.291 52.037 -0.033 0.000 0.806 149 A CB -1.003 17.937 19.000 -0.100 0.000 0.847 149 A HN 0.097 nan 8.150 nan 0.000 0.482 150 I N 0.159 120.598 120.570 -0.219 0.000 2.233 150 I HA -0.095 4.075 4.170 -0.000 0.000 0.243 150 I C -0.674 175.256 176.117 -0.311 0.000 1.093 150 I CA 0.923 62.041 61.300 -0.304 0.000 1.380 150 I CB -0.924 36.722 38.000 -0.589 0.000 1.067 150 I HN 0.152 nan 8.210 nan 0.000 0.413 151 P HA -0.223 nan 4.420 nan 0.000 0.215 151 P C 1.553 178.778 177.300 -0.125 0.000 1.153 151 P CA 1.457 64.402 63.100 -0.258 0.000 0.853 151 P CB -0.139 31.407 31.700 -0.257 0.000 0.788 152 Y N -0.173 120.021 120.300 -0.177 0.000 2.181 152 Y HA -0.260 4.290 4.550 0.000 0.000 0.288 152 Y C 2.517 178.383 175.900 -0.058 0.000 1.146 152 Y CA 0.849 58.888 58.100 -0.100 0.000 1.164 152 Y CB -1.263 37.173 38.460 -0.041 0.000 0.982 152 Y HN 0.006 nan 8.280 nan 0.000 0.515 153 C N 0.233 119.472 119.300 -0.102 0.000 2.413 153 C HA -0.218 4.242 4.460 -0.000 0.000 0.276 153 C C 2.744 177.635 174.990 -0.165 0.000 1.248 153 C CA 1.584 60.515 59.018 -0.145 0.000 1.742 153 C CB -1.550 26.184 27.740 -0.009 0.000 2.017 153 C HN 0.623 nan 8.230 nan 0.000 0.481 154 I N 0.757 121.245 120.570 -0.136 0.000 2.315 154 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 154 I C 2.153 178.211 176.117 -0.097 0.000 1.117 154 I CA 1.659 62.896 61.300 -0.105 0.000 1.404 154 I CB -0.635 37.310 38.000 -0.092 0.000 1.071 154 I HN 0.332 nan 8.210 nan 0.000 0.419 155 D N 1.278 121.609 120.400 -0.116 0.000 2.116 155 D HA -0.097 4.543 4.640 -0.000 0.000 0.193 155 D C 1.290 177.515 176.300 -0.124 0.000 0.998 155 D CA 1.043 55.000 54.000 -0.071 0.000 0.836 155 D CB -0.371 40.413 40.800 -0.026 0.000 0.951 155 D HN 0.199 nan 8.370 nan 0.000 0.449 159 G N 1.684 110.487 108.800 0.005 0.000 2.568 159 G HA2 0.565 4.525 3.960 -0.000 0.000 0.293 159 G HA3 0.565 4.525 3.960 -0.000 0.000 0.293 159 G C -2.288 172.642 174.900 0.050 0.000 1.347 159 G CA -1.020 44.092 45.100 0.020 0.000 1.039 159 G HN -0.113 nan 8.290 nan 0.000 0.523 160 P HA 0.010 nan 4.420 nan 0.000 0.267 160 P C -1.330 176.043 177.300 0.123 0.000 1.200 160 P CA -0.003 63.158 63.100 0.101 0.000 0.772 160 P CB 0.486 32.245 31.700 0.099 0.000 0.855 161 Y N 2.891 123.213 120.300 0.037 0.000 2.556 161 Y HA 0.224 4.774 4.550 -0.000 0.000 0.352 161 Y C 0.232 176.164 175.900 0.054 0.000 1.006 161 Y CA -0.180 57.942 58.100 0.037 0.000 1.277 161 Y CB -0.131 38.349 38.460 0.033 0.000 1.136 161 Y HN 0.171 nan 8.280 nan 0.000 0.523 162 L N 6.443 127.577 121.223 -0.149 0.000 2.367 162 L HA 0.258 4.597 4.340 -0.000 0.000 0.275 162 L C -0.100 176.707 176.870 -0.105 0.000 1.129 162 L CA -0.038 54.768 54.840 -0.057 0.000 0.839 162 L CB 0.646 42.685 42.059 -0.034 0.000 1.133 162 L HN 0.562 nan 8.230 nan 0.000 0.453 163 E N 2.253 122.490 120.200 0.060 0.000 2.199 163 E HA 0.429 4.778 4.350 -0.000 0.000 0.269 163 E C -1.331 175.326 176.600 0.095 0.000 0.899 163 E CA -0.654 55.799 56.400 0.089 0.000 0.772 163 E CB 2.339 32.141 29.700 0.170 0.000 1.155 163 E HN 0.542 nan 8.360 nan 0.000 0.408 164 C N 1.716 121.063 119.300 0.077 0.000 2.562 164 C HA 0.336 4.795 4.460 -0.000 0.000 0.332 164 C C 0.350 175.380 174.990 0.067 0.000 1.201 164 C CA -0.964 58.101 59.018 0.079 0.000 1.803 164 C CB 1.058 28.837 27.740 0.066 0.000 2.328 164 C HN 0.703 nan 8.230 nan 0.000 0.500 165 N N 1.390 120.131 118.700 0.068 0.000 2.402 165 N HA 0.039 4.779 4.740 -0.000 0.000 0.259 165 N C 0.980 176.515 175.510 0.043 0.000 1.167 165 N CA 0.340 53.426 53.050 0.059 0.000 0.949 165 N CB 0.225 38.752 38.487 0.067 0.000 1.212 165 N HN 0.640 nan 8.380 nan 0.000 0.493 166 E N 2.114 122.335 120.200 0.035 0.000 2.338 166 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 166 E C 0.861 177.474 176.600 0.023 0.000 1.007 166 E CA 0.610 57.024 56.400 0.024 0.000 0.849 166 E CB 0.138 29.852 29.700 0.023 0.000 0.774 166 E HN 0.698 nan 8.360 nan 0.000 0.506 167 A N 0.526 123.363 122.820 0.029 0.000 2.208 167 A HA 0.044 4.364 4.320 -0.000 0.000 0.209 167 A C 2.053 179.657 177.584 0.034 0.000 1.161 167 A CA 0.405 52.459 52.037 0.028 0.000 0.782 167 A CB 0.281 19.298 19.000 0.028 0.000 0.816 167 A HN 0.069 nan 8.150 nan 0.000 0.477 168 V N -1.414 118.525 119.914 0.042 0.000 2.911 168 V HA 0.405 4.525 4.120 -0.000 0.000 0.237 168 V C 0.542 176.659 176.094 0.038 0.000 1.156 168 V CA 0.868 63.206 62.300 0.063 0.000 1.180 168 V CB 0.345 32.232 31.823 0.106 0.000 0.932 168 V HN 0.478 nan 8.190 nan 0.000 0.483 169 I N 0.729 121.291 120.570 -0.013 0.000 2.752 169 I HA 0.380 4.550 4.170 -0.000 0.000 0.295 169 I C -1.585 174.497 176.117 -0.057 0.000 1.219 169 I CA -0.640 60.598 61.300 -0.104 0.000 1.030 169 I CB 2.204 39.963 38.000 -0.401 0.000 1.259 169 I HN 0.127 nan 8.210 nan 0.000 0.423 170 K N 7.587 127.964 120.400 -0.038 0.000 2.473 170 K HA 0.503 4.823 4.320 -0.000 0.000 0.246 170 K C -2.725 173.880 176.600 0.008 0.000 1.011 170 K CA -1.597 54.687 56.287 -0.005 0.000 0.984 170 K CB 0.891 33.398 32.500 0.013 0.000 1.250 170 K HN 0.244 nan 8.250 nan 0.000 0.454 171 P HA 0.030 nan 4.420 nan 0.000 0.271 171 P C -0.939 176.375 177.300 0.023 0.000 1.216 171 P CA -0.273 62.829 63.100 0.002 0.000 0.776 171 P CB 0.452 32.128 31.700 -0.039 0.000 0.881 172 F N 4.031 123.921 119.950 -0.099 0.000 2.404 172 F HA 0.427 4.954 4.527 -0.000 0.000 0.345 172 F C 0.592 176.267 175.800 -0.210 0.000 1.110 172 F CA -0.188 57.732 58.000 -0.134 0.000 1.130 172 F CB 0.928 39.847 39.000 -0.136 0.000 1.129 172 F HN 0.254 nan 8.300 nan 0.000 0.500 173 R N 0.000 119.891 120.500 -1.015 0.000 2.786 173 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 173 R CA 0.000 55.539 56.100 -0.935 0.000 0.921 173 R CB 0.000 30.074 30.300 -0.377 0.000 0.687 173 R HN 0.000 nan 8.270 nan 0.000 0.535