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 2f7w_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKAKIGIVTV SDRASAGIYE DISGKAIIDT LNDYLTSEWE PIYQVIPDEQ DATA SEQUENCE DVIETTLIKX ADEQDCCLIV TTGGTGPAKR DVTPEATEAV CDRXXPGFGE DATA SEQUENCE LXRAESLKFV PTAILSRQTA GLRGDSLIVN LPGKPKSIRE CLDAVFPAIP DATA SEQUENCE YCIDLXEGPY LECNEAVIKP FRP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.643 174.600 0.071 0.000 1.055 2 S CA 0.000 58.232 58.200 0.053 0.000 1.107 2 S CB 0.000 63.228 63.200 0.047 0.000 0.593 3 K N 0.670 121.113 120.400 0.071 0.000 2.172 3 K HA 0.713 5.032 4.320 -0.002 0.000 0.276 3 K C -0.111 176.555 176.600 0.109 0.000 1.013 3 K CA -0.343 55.998 56.287 0.090 0.000 0.913 3 K CB 1.484 34.028 32.500 0.073 0.000 1.055 3 K HN 0.819 nan 8.250 nan 0.000 0.461 4 A N 3.451 126.363 122.820 0.153 0.000 2.362 4 A HA 0.174 4.493 4.320 -0.002 0.000 0.276 4 A C -0.517 177.198 177.584 0.218 0.000 1.153 4 A CA -0.289 51.854 52.037 0.176 0.000 0.813 4 A CB 0.094 19.211 19.000 0.196 0.000 1.081 4 A HN 0.659 nan 8.150 nan 0.000 0.507 5 K N 2.293 122.797 120.400 0.173 0.000 2.235 5 K HA 0.613 4.932 4.320 -0.002 0.000 0.266 5 K C -1.183 175.541 176.600 0.207 0.000 0.980 5 K CA -0.005 56.394 56.287 0.185 0.000 0.849 5 K CB 1.704 34.272 32.500 0.114 0.000 1.098 5 K HN 0.655 nan 8.250 nan 0.000 0.445 6 I N 2.076 122.830 120.570 0.307 0.000 2.410 6 I HA 0.254 4.423 4.170 -0.002 0.000 0.286 6 I C 0.412 176.682 176.117 0.254 0.000 1.009 6 I CA -0.851 60.608 61.300 0.265 0.000 1.111 6 I CB 1.992 40.137 38.000 0.243 0.000 1.262 6 I HN 0.661 nan 8.210 nan 0.000 0.443 7 G N 7.107 116.005 108.800 0.162 0.000 2.415 7 G HA2 0.652 4.611 3.960 -0.002 0.000 0.269 7 G HA3 0.652 4.611 3.960 -0.002 0.000 0.269 7 G C -0.542 174.451 174.900 0.156 0.000 1.209 7 G CA -0.287 44.899 45.100 0.143 0.000 0.835 7 G HN 0.544 nan 8.290 nan 0.000 0.534 8 I N 1.924 122.606 120.570 0.188 0.000 2.468 8 I HA 0.230 4.399 4.170 -0.002 0.000 0.284 8 I C -0.708 175.521 176.117 0.188 0.000 1.038 8 I CA -0.791 60.637 61.300 0.214 0.000 1.083 8 I CB 2.316 40.494 38.000 0.297 0.000 1.223 8 I HN 0.063 nan 8.210 nan 0.000 0.443 9 V N 4.702 124.681 119.914 0.107 0.000 2.350 9 V HA 0.316 4.435 4.120 -0.002 0.000 0.285 9 V C 0.174 176.293 176.094 0.042 0.000 1.014 9 V CA -0.415 61.903 62.300 0.030 0.000 0.831 9 V CB 1.691 33.519 31.823 0.008 0.000 1.000 9 V HN 0.681 nan 8.190 nan 0.000 0.433 10 T N 4.964 119.527 114.554 0.015 0.000 2.727 10 T HA 0.357 4.706 4.350 -0.002 0.000 0.298 10 T C -0.018 174.680 174.700 -0.004 0.000 0.942 10 T CA -0.156 61.969 62.100 0.042 0.000 0.997 10 T CB 0.894 69.823 68.868 0.101 0.000 0.917 10 T HN 0.358 nan 8.240 nan 0.000 0.487 11 V N 4.036 123.955 119.914 0.009 0.000 2.334 11 V HA 0.634 4.753 4.120 -0.002 0.000 0.267 11 V C 0.243 176.341 176.094 0.006 0.000 1.040 11 V CA -0.397 61.903 62.300 -0.001 0.000 0.866 11 V CB 0.802 32.626 31.823 0.002 0.000 1.019 11 V HN 0.883 nan 8.190 nan 0.000 0.468 12 S N 2.821 118.522 115.700 0.001 0.000 2.605 12 S HA 0.260 4.729 4.470 -0.002 0.000 0.279 12 S C 0.352 174.954 174.600 0.003 0.000 1.166 12 S CA -0.651 57.554 58.200 0.007 0.000 0.975 12 S CB 1.533 64.743 63.200 0.017 0.000 1.111 12 S HN 0.693 nan 8.310 nan 0.000 0.465 13 D N 3.547 123.949 120.400 0.003 0.000 2.123 13 D HA -0.093 4.546 4.640 -0.002 0.000 0.196 13 D C 1.826 178.130 176.300 0.006 0.000 0.992 13 D CA 1.368 55.369 54.000 0.003 0.000 0.833 13 D CB 0.085 40.887 40.800 0.003 0.000 0.954 13 D HN 0.592 nan 8.370 nan 0.000 0.455 14 R N 0.606 121.113 120.500 0.011 0.000 2.073 14 R HA 0.043 4.382 4.340 -0.002 0.000 0.229 14 R C 2.371 178.682 176.300 0.019 0.000 1.120 14 R CA 1.136 57.245 56.100 0.016 0.000 0.967 14 R CB -0.257 30.055 30.300 0.020 0.000 0.862 14 R HN 0.077 nan 8.270 nan 0.000 0.436 15 A N 0.660 123.492 122.820 0.021 0.000 1.933 15 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 15 A C 2.155 179.746 177.584 0.011 0.000 1.175 15 A CA 1.645 53.697 52.037 0.025 0.000 0.628 15 A CB -0.391 18.629 19.000 0.033 0.000 0.814 15 A HN 0.221 nan 8.150 nan 0.000 0.444 16 S N -0.187 115.514 115.700 0.001 0.000 2.402 16 S HA 0.003 4.472 4.470 -0.002 0.000 0.229 16 S C 2.171 176.769 174.600 -0.003 0.000 1.021 16 S CA 1.048 59.243 58.200 -0.009 0.000 0.974 16 S CB -0.314 62.877 63.200 -0.014 0.000 0.800 16 S HN 0.782 nan 8.310 nan 0.000 0.484 17 A N 0.654 123.476 122.820 0.004 0.000 2.016 17 A HA 0.486 4.805 4.320 -0.002 0.000 0.217 17 A C 1.139 178.729 177.584 0.010 0.000 1.162 17 A CA 0.884 52.925 52.037 0.006 0.000 0.662 17 A CB -0.424 18.581 19.000 0.008 0.000 0.812 17 A HN 0.840 nan 8.150 nan 0.000 0.450 18 G N -0.705 108.104 108.800 0.015 0.000 2.873 18 G HA2 0.448 4.408 3.960 -0.002 0.000 0.507 18 G HA3 0.448 4.408 3.960 -0.002 0.000 0.507 18 G C -0.976 173.944 174.900 0.033 0.000 1.440 18 G CA -0.339 44.773 45.100 0.019 0.000 1.016 18 G HN 1.135 nan 8.290 nan 0.000 0.615 19 I N -0.051 120.542 120.570 0.039 0.000 3.042 19 I HA 0.724 4.893 4.170 -0.002 0.000 0.310 19 I C 1.000 177.164 176.117 0.077 0.000 1.117 19 I CA -1.853 59.488 61.300 0.069 0.000 1.003 19 I CB 0.953 38.996 38.000 0.071 0.000 1.228 19 I HN 0.504 nan 8.210 nan 0.000 0.443 20 Y N 1.785 122.092 120.300 0.011 0.000 2.128 20 Y HA -0.032 4.517 4.550 -0.002 0.000 0.284 20 Y C 0.395 176.301 175.900 0.010 0.000 1.154 20 Y CA 2.042 60.148 58.100 0.009 0.000 1.149 20 Y CB 0.342 38.805 38.460 0.004 0.000 0.976 20 Y HN 0.722 nan 8.280 nan 0.000 0.505 21 E N -0.695 119.553 120.200 0.080 0.000 2.372 21 E HA 0.158 4.507 4.350 -0.002 0.000 0.279 21 E C -1.685 174.949 176.600 0.056 0.000 0.946 21 E CA -0.823 55.575 56.400 -0.002 0.000 0.769 21 E CB 1.183 30.903 29.700 0.033 0.000 1.230 21 E HN 0.001 nan 8.360 nan 0.000 0.442 22 D N 3.107 123.530 120.400 0.038 0.000 2.470 22 D HA 0.100 4.739 4.640 -0.002 0.000 0.226 22 D C 1.072 177.397 176.300 0.043 0.000 1.196 22 D CA -0.499 53.541 54.000 0.068 0.000 0.979 22 D CB 0.153 41.033 40.800 0.135 0.000 1.059 22 D HN 0.634 nan 8.370 nan 0.000 0.515 23 I N -0.132 120.465 120.570 0.045 0.000 2.394 23 I HA -0.140 4.029 4.170 -0.002 0.000 0.251 23 I C 1.552 177.679 176.117 0.016 0.000 1.136 23 I CA 0.356 61.672 61.300 0.028 0.000 1.425 23 I CB -0.145 37.876 38.000 0.034 0.000 1.079 23 I HN 0.042 nan 8.210 nan 0.000 0.425 24 S N 1.892 117.611 115.700 0.031 0.000 2.345 24 S HA -0.017 4.452 4.470 -0.002 0.000 0.220 24 S C 2.115 176.737 174.600 0.037 0.000 1.031 24 S CA 1.405 59.623 58.200 0.031 0.000 0.996 24 S CB -0.895 62.330 63.200 0.042 0.000 0.882 24 S HN 0.708 nan 8.310 nan 0.000 0.445 25 G N 1.746 110.589 108.800 0.072 0.000 2.418 25 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.217 25 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.217 25 G C 1.436 176.309 174.900 -0.045 0.000 1.158 25 G CA 1.308 46.455 45.100 0.078 0.000 0.771 25 G HN 0.384 nan 8.290 nan 0.000 0.545 26 K N 1.166 121.528 120.400 -0.063 0.000 2.032 26 K HA 0.068 4.387 4.320 -0.002 0.000 0.209 26 K C 2.725 179.288 176.600 -0.062 0.000 1.048 26 K CA 1.582 57.819 56.287 -0.083 0.000 0.927 26 K CB -0.769 31.694 32.500 -0.062 0.000 0.712 26 K HN 0.180 nan 8.250 nan 0.000 0.441 27 A N 0.589 123.383 122.820 -0.044 0.000 1.917 27 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 27 A C 2.268 179.805 177.584 -0.078 0.000 1.182 27 A CA 1.931 53.934 52.037 -0.056 0.000 0.633 27 A CB -0.725 18.250 19.000 -0.043 0.000 0.819 27 A HN 0.361 nan 8.150 nan 0.000 0.448 28 I N -0.830 119.709 120.570 -0.052 0.000 2.163 28 I HA -0.223 3.946 4.170 -0.002 0.000 0.240 28 I C 2.431 178.506 176.117 -0.070 0.000 1.081 28 I CA 1.605 62.870 61.300 -0.059 0.000 1.353 28 I CB -0.258 37.745 38.000 0.006 0.000 1.054 28 I HN 0.409 nan 8.210 nan 0.000 0.407 29 I N 0.808 121.368 120.570 -0.017 0.000 2.286 29 I HA -0.315 3.854 4.170 -0.002 0.000 0.248 29 I C 1.915 178.042 176.117 0.018 0.000 1.115 29 I CA 1.669 63.009 61.300 0.067 0.000 1.392 29 I CB -0.196 37.819 38.000 0.025 0.000 1.065 29 I HN 0.240 nan 8.210 nan 0.000 0.418 30 D N 0.277 120.643 120.400 -0.057 0.000 2.117 30 D HA -0.166 4.473 4.640 -0.002 0.000 0.197 30 D C 2.151 178.353 176.300 -0.162 0.000 0.987 30 D CA 1.787 55.740 54.000 -0.079 0.000 0.829 30 D CB -0.343 40.409 40.800 -0.081 0.000 0.961 30 D HN 0.319 nan 8.370 nan 0.000 0.460 31 T N 0.879 115.272 114.554 -0.269 0.000 2.737 31 T HA -0.026 4.324 4.350 -0.002 0.000 0.265 31 T C 2.222 176.415 174.700 -0.845 0.000 1.038 31 T CA 0.496 62.261 62.100 -0.558 0.000 1.144 31 T CB -0.249 68.262 68.868 -0.595 0.000 0.866 31 T HN 0.101 nan 8.240 nan 0.000 0.434 32 L N 1.206 122.067 121.223 -0.603 0.000 2.046 32 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 32 L C 2.601 179.300 176.870 -0.286 0.000 1.077 32 L CA 0.992 55.474 54.840 -0.597 0.000 0.747 32 L CB -0.703 40.991 42.059 -0.607 0.000 0.896 32 L HN 0.203 nan 8.230 nan 0.000 0.432 33 N N 0.151 118.874 118.700 0.039 0.000 2.104 33 N HA -0.194 4.545 4.740 -0.002 0.000 0.190 33 N C 1.440 176.982 175.510 0.054 0.000 1.024 33 N CA 1.451 54.617 53.050 0.194 0.000 0.853 33 N CB -0.381 38.205 38.487 0.165 0.000 1.008 33 N HN 0.330 nan 8.380 nan 0.000 0.424 34 D N -0.435 119.925 120.400 -0.067 0.000 2.219 34 D HA -0.105 4.534 4.640 -0.002 0.000 0.205 34 D C 1.637 177.978 176.300 0.068 0.000 0.970 34 D CA 0.665 54.649 54.000 -0.028 0.000 0.851 34 D CB -0.147 40.610 40.800 -0.072 0.000 0.943 34 D HN 0.294 nan 8.370 nan 0.000 0.488 35 Y N 0.547 120.744 120.300 -0.171 0.000 2.243 35 Y HA 0.132 4.681 4.550 -0.002 0.000 0.293 35 Y C 1.289 177.113 175.900 -0.126 0.000 1.124 35 Y CA 0.158 58.121 58.100 -0.229 0.000 1.159 35 Y CB -0.530 37.590 38.460 -0.567 0.000 1.008 35 Y HN -0.109 nan 8.280 nan 0.000 0.527 36 L N 0.734 121.988 121.223 0.051 0.000 2.289 36 L HA 0.199 4.538 4.340 -0.002 0.000 0.285 36 L C 1.341 178.287 176.870 0.128 0.000 1.049 36 L CA -0.022 54.849 54.840 0.050 0.000 0.804 36 L CB 1.546 43.536 42.059 -0.114 0.000 1.195 36 L HN 0.068 nan 8.230 nan 0.000 0.428 37 T N -3.073 111.556 114.554 0.124 0.000 3.040 37 T HA 0.045 4.394 4.350 -0.002 0.000 0.252 37 T C 0.891 175.684 174.700 0.156 0.000 1.064 37 T CA 0.084 62.262 62.100 0.131 0.000 1.110 37 T CB 0.088 69.017 68.868 0.102 0.000 0.921 37 T HN 0.566 nan 8.240 nan 0.000 0.480 38 S N 1.394 117.195 115.700 0.169 0.000 2.593 38 S HA 0.266 4.735 4.470 -0.002 0.000 0.269 38 S C -0.119 174.635 174.600 0.256 0.000 1.334 38 S CA -0.858 57.452 58.200 0.185 0.000 1.015 38 S CB 0.633 63.938 63.200 0.174 0.000 0.912 38 S HN 0.464 nan 8.310 nan 0.000 0.541 39 E N 1.884 122.208 120.200 0.206 0.000 2.373 39 E HA 0.202 4.552 4.350 -0.002 0.000 0.267 39 E C -0.465 176.322 176.600 0.312 0.000 1.032 39 E CA -0.053 56.467 56.400 0.200 0.000 0.889 39 E CB 0.488 30.248 29.700 0.101 0.000 0.984 39 E HN 0.750 nan 8.360 nan 0.000 0.425 40 W N 1.857 123.182 121.300 0.041 0.000 3.137 40 W HA 0.434 5.093 4.660 -0.001 0.000 0.324 40 W C -1.454 175.084 176.519 0.032 0.000 1.253 40 W CA -0.928 56.444 57.345 0.044 0.000 1.183 40 W CB 0.609 30.104 29.460 0.058 0.000 1.424 40 W HN 0.490 nan 8.180 nan 0.000 0.566 41 E N 3.536 123.769 120.200 0.056 0.000 2.145 41 E HA 0.408 4.757 4.350 -0.002 0.000 0.262 41 E C -2.381 174.204 176.600 -0.024 0.000 0.883 41 E CA -2.285 54.042 56.400 -0.121 0.000 0.748 41 E CB 1.886 31.576 29.700 -0.017 0.000 1.140 41 E HN -0.102 nan 8.360 nan 0.000 0.417 42 P HA 0.111 nan 4.420 nan 0.000 0.271 42 P C -0.856 176.487 177.300 0.070 0.000 1.226 42 P CA -0.048 63.044 63.100 -0.013 0.000 0.765 42 P CB 0.382 31.948 31.700 -0.223 0.000 0.835 43 I N 5.112 125.779 120.570 0.160 0.000 2.371 43 I HA 0.247 4.416 4.170 -0.002 0.000 0.282 43 I C -0.359 175.867 176.117 0.180 0.000 1.031 43 I CA -0.709 60.669 61.300 0.129 0.000 1.180 43 I CB 0.235 38.292 38.000 0.095 0.000 1.336 43 I HN 0.273 nan 8.210 nan 0.000 0.467 44 Y N 6.127 126.443 120.300 0.026 0.000 2.360 44 Y HA 0.695 5.244 4.550 -0.002 0.000 0.337 44 Y C -0.524 175.384 175.900 0.013 0.000 1.039 44 Y CA -0.563 57.552 58.100 0.025 0.000 1.109 44 Y CB 1.158 39.626 38.460 0.014 0.000 1.201 44 Y HN 0.577 nan 8.280 nan 0.000 0.458 45 Q N 4.250 123.735 119.800 -0.524 0.000 2.345 45 Q HA 0.632 4.972 4.340 -0.002 0.000 0.275 45 Q C -2.022 173.604 176.000 -0.624 0.000 1.063 45 Q CA -0.955 54.520 55.803 -0.547 0.000 0.819 45 Q CB 2.472 31.077 28.738 -0.223 0.000 1.356 45 Q HN 0.641 nan 8.270 nan 0.000 0.418 46 V N 5.152 124.755 119.914 -0.518 0.000 2.427 46 V HA 0.601 4.720 4.120 -0.002 0.000 0.286 46 V C -0.089 175.914 176.094 -0.152 0.000 1.034 46 V CA -0.394 61.741 62.300 -0.276 0.000 0.893 46 V CB 1.173 32.885 31.823 -0.186 0.000 0.982 46 V HN 0.665 nan 8.190 nan 0.000 0.452 47 I N 2.983 123.496 120.570 -0.095 0.000 2.994 47 I HA 0.741 4.910 4.170 -0.002 0.000 0.306 47 I C -2.894 173.202 176.117 -0.037 0.000 1.195 47 I CA -2.592 58.671 61.300 -0.062 0.000 1.001 47 I CB 2.791 40.757 38.000 -0.057 0.000 1.244 47 I HN 0.351 nan 8.210 nan 0.000 0.437 48 P HA 0.110 nan 4.420 nan 0.000 0.276 48 P C -0.848 176.445 177.300 -0.012 0.000 1.261 48 P CA -0.083 63.008 63.100 -0.016 0.000 0.800 48 P CB 0.560 32.252 31.700 -0.014 0.000 1.066 49 D N 1.271 121.667 120.400 -0.006 0.000 2.671 49 D HA 0.061 4.700 4.640 -0.002 0.000 0.228 49 D C -0.104 176.194 176.300 -0.004 0.000 1.102 49 D CA 0.674 54.672 54.000 -0.004 0.000 1.044 49 D CB 0.069 40.870 40.800 0.000 0.000 1.113 49 D HN 0.217 nan 8.370 nan 0.000 0.480 50 E N 1.087 121.283 120.200 -0.007 0.000 2.185 50 E HA 0.053 4.402 4.350 -0.002 0.000 0.261 50 E C 0.771 177.367 176.600 -0.007 0.000 0.879 50 E CA -0.404 55.992 56.400 -0.007 0.000 0.756 50 E CB 2.265 31.960 29.700 -0.009 0.000 1.152 50 E HN 0.241 nan 8.360 nan 0.000 0.416 51 Q N 2.848 122.645 119.800 -0.005 0.000 2.077 51 Q HA -0.215 4.124 4.340 -0.002 0.000 0.206 51 Q C 0.919 176.915 176.000 -0.007 0.000 0.989 51 Q CA 2.282 58.082 55.803 -0.005 0.000 0.853 51 Q CB 0.278 29.014 28.738 -0.003 0.000 0.907 51 Q HN 0.536 nan 8.270 nan 0.000 0.418 52 D N -0.369 120.027 120.400 -0.007 0.000 2.116 52 D HA -0.176 4.463 4.640 -0.002 0.000 0.193 52 D C 1.947 178.241 176.300 -0.010 0.000 0.998 52 D CA 1.598 55.593 54.000 -0.008 0.000 0.836 52 D CB -0.422 40.373 40.800 -0.007 0.000 0.951 52 D HN 0.234 nan 8.370 nan 0.000 0.449 53 V N 1.604 121.511 119.914 -0.012 0.000 2.358 53 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 53 V C 2.713 178.797 176.094 -0.018 0.000 1.047 53 V CA 1.060 63.350 62.300 -0.016 0.000 1.035 53 V CB -0.509 31.303 31.823 -0.019 0.000 0.658 53 V HN 0.156 nan 8.190 nan 0.000 0.452 54 I N 0.044 120.605 120.570 -0.015 0.000 2.127 54 I HA -0.262 3.907 4.170 -0.002 0.000 0.241 54 I C 2.588 178.698 176.117 -0.013 0.000 1.075 54 I CA 1.815 63.106 61.300 -0.014 0.000 1.334 54 I CB -0.566 37.428 38.000 -0.010 0.000 1.040 54 I HN 0.351 nan 8.210 nan 0.000 0.405 55 E N 0.532 120.726 120.200 -0.011 0.000 2.049 55 E HA -0.226 4.123 4.350 -0.002 0.000 0.198 55 E C 2.188 178.782 176.600 -0.010 0.000 1.007 55 E CA 2.142 58.536 56.400 -0.010 0.000 0.809 55 E CB -0.322 29.373 29.700 -0.008 0.000 0.749 55 E HN 0.477 nan 8.360 nan 0.000 0.450 56 T N 0.678 115.226 114.554 -0.011 0.000 2.665 56 T HA -0.193 4.156 4.350 -0.002 0.000 0.268 56 T C 2.048 176.740 174.700 -0.012 0.000 1.035 56 T CA 1.923 64.017 62.100 -0.011 0.000 1.151 56 T CB -0.563 68.297 68.868 -0.012 0.000 0.862 56 T HN 0.213 nan 8.240 nan 0.000 0.438 57 T N 2.485 117.030 114.554 -0.016 0.000 2.652 57 T HA -0.036 4.313 4.350 -0.002 0.000 0.267 57 T C 2.016 176.710 174.700 -0.010 0.000 1.039 57 T CA 1.143 63.232 62.100 -0.018 0.000 1.153 57 T CB -0.601 68.251 68.868 -0.026 0.000 0.863 57 T HN 0.255 nan 8.240 nan 0.000 0.428 58 L N 0.388 121.606 121.223 -0.009 0.000 2.042 58 L HA -0.104 4.235 4.340 -0.002 0.000 0.210 58 L C 2.513 179.380 176.870 -0.005 0.000 1.076 58 L CA 0.819 55.656 54.840 -0.005 0.000 0.749 58 L CB -0.667 41.387 42.059 -0.008 0.000 0.893 58 L HN 0.231 nan 8.230 nan 0.000 0.432 59 I N 0.098 120.665 120.570 -0.006 0.000 2.179 59 I HA -0.220 3.949 4.170 -0.002 0.000 0.242 59 I C 1.753 177.868 176.117 -0.003 0.000 1.088 59 I CA 1.082 62.378 61.300 -0.005 0.000 1.357 59 I CB -1.020 36.976 38.000 -0.006 0.000 1.051 59 I HN 0.293 nan 8.210 nan 0.000 0.409 63 D N 0.681 121.083 120.400 0.004 0.000 2.144 63 D HA 0.052 4.691 4.640 -0.002 0.000 0.207 63 D C 1.733 178.037 176.300 0.006 0.000 0.970 63 D CA 1.605 55.607 54.000 0.003 0.000 0.853 63 D CB -0.082 40.718 40.800 0.000 0.000 1.007 63 D HN 0.691 nan 8.370 nan 0.000 0.469 64 E N 0.186 120.390 120.200 0.007 0.000 2.102 64 E HA 0.019 4.368 4.350 -0.002 0.000 0.190 64 E C 1.687 178.294 176.600 0.013 0.000 0.971 64 E CA 0.430 56.835 56.400 0.008 0.000 0.821 64 E CB 0.053 29.756 29.700 0.005 0.000 0.777 64 E HN 0.234 nan 8.360 nan 0.000 0.460 65 Q N 0.531 120.341 119.800 0.016 0.000 2.360 65 Q HA -0.016 4.323 4.340 -0.002 0.000 0.202 65 Q C -0.409 175.609 176.000 0.031 0.000 0.915 65 Q CA -0.036 55.781 55.803 0.024 0.000 0.943 65 Q CB 0.504 29.259 28.738 0.028 0.000 1.064 65 Q HN 0.070 nan 8.270 nan 0.000 0.511 66 D N -0.076 120.339 120.400 0.026 0.000 2.689 66 D HA -0.168 4.471 4.640 -0.002 0.000 0.237 66 D C -1.312 175.012 176.300 0.039 0.000 1.148 66 D CA 0.224 54.241 54.000 0.028 0.000 0.656 66 D CB -1.380 39.436 40.800 0.028 0.000 1.050 66 D HN 0.301 nan 8.370 nan 0.000 0.426 67 C N 0.820 120.145 119.300 0.041 0.000 2.566 67 C HA 0.250 4.710 4.460 -0.002 0.000 0.393 67 C C 2.600 177.613 174.990 0.038 0.000 1.309 67 C CA -0.265 58.786 59.018 0.055 0.000 1.801 67 C CB -0.774 27.001 27.740 0.058 0.000 2.493 67 C HN 0.725 nan 8.230 nan 0.000 0.575 68 C N 2.887 122.214 119.300 0.044 0.000 2.464 68 C HA 0.327 4.786 4.460 -0.002 0.000 0.278 68 C C 0.400 175.392 174.990 0.002 0.000 1.375 68 C CA 0.117 59.146 59.018 0.018 0.000 1.761 68 C CB -1.383 26.369 27.740 0.021 0.000 1.944 68 C HN 0.763 nan 8.230 nan 0.000 0.509 69 L N 0.493 121.731 121.223 0.025 0.000 2.401 69 L HA 0.794 5.133 4.340 -0.002 0.000 0.266 69 L C -1.183 175.710 176.870 0.039 0.000 0.991 69 L CA -0.953 53.897 54.840 0.016 0.000 0.818 69 L CB 1.643 43.720 42.059 0.030 0.000 1.321 69 L HN 0.259 nan 8.230 nan 0.000 0.413 70 I N 5.268 125.850 120.570 0.020 0.000 2.499 70 I HA 0.541 4.710 4.170 -0.002 0.000 0.288 70 I C -0.837 175.300 176.117 0.033 0.000 1.048 70 I CA -1.045 60.277 61.300 0.037 0.000 1.062 70 I CB 2.106 40.118 38.000 0.021 0.000 1.238 70 I HN 0.453 nan 8.210 nan 0.000 0.426 71 V N 1.968 121.918 119.914 0.060 0.000 2.495 71 V HA 0.784 4.903 4.120 -0.002 0.000 0.298 71 V C 0.101 176.232 176.094 0.060 0.000 1.031 71 V CA -0.325 62.012 62.300 0.061 0.000 0.871 71 V CB 1.283 33.154 31.823 0.081 0.000 0.988 71 V HN 0.826 nan 8.190 nan 0.000 0.432 72 T N 0.700 115.281 114.554 0.046 0.000 2.925 72 T HA 0.739 5.088 4.350 -0.002 0.000 0.285 72 T C -0.088 174.640 174.700 0.047 0.000 1.021 72 T CA -0.365 61.760 62.100 0.042 0.000 1.042 72 T CB 1.749 70.631 68.868 0.024 0.000 1.037 72 T HN 1.170 nan 8.240 nan 0.000 0.481 73 T N 0.203 114.785 114.554 0.047 0.000 2.928 73 T HA 0.670 5.019 4.350 -0.002 0.000 0.296 73 T C -0.061 174.659 174.700 0.034 0.000 1.000 73 T CA 0.736 62.862 62.100 0.043 0.000 0.989 73 T CB 0.262 69.160 68.868 0.049 0.000 1.005 73 T HN 1.955 nan 8.240 nan 0.000 0.442 74 G N 2.081 110.897 108.800 0.027 0.000 2.570 74 G HA2 0.417 4.376 3.960 -0.002 0.000 0.686 74 G HA3 0.417 4.376 3.960 -0.002 0.000 0.686 74 G C 0.532 175.443 174.900 0.018 0.000 1.257 74 G CA 0.289 45.402 45.100 0.022 0.000 0.846 74 G HN 2.111 nan 8.290 nan 0.000 0.627 75 G N -1.170 107.639 108.800 0.015 0.000 2.295 75 G HA2 0.085 4.044 3.960 -0.002 0.000 0.287 75 G HA3 0.085 4.044 3.960 -0.002 0.000 0.287 75 G C 0.712 175.620 174.900 0.013 0.000 1.055 75 G CA 1.325 46.432 45.100 0.012 0.000 0.922 75 G HN 1.912 nan 8.290 nan 0.000 0.503 76 T N -0.639 113.924 114.554 0.016 0.000 3.145 76 T HA 0.498 4.847 4.350 -0.002 0.000 0.281 76 T C 1.430 176.141 174.700 0.019 0.000 1.003 76 T CA 0.554 62.665 62.100 0.019 0.000 0.901 76 T CB 0.873 69.755 68.868 0.023 0.000 1.112 76 T HN 0.927 nan 8.240 nan 0.000 0.535 77 G N 2.264 111.074 108.800 0.017 0.000 2.532 77 G HA2 0.450 4.409 3.960 -0.002 0.000 0.291 77 G HA3 0.450 4.409 3.960 -0.002 0.000 0.291 77 G C -1.620 173.289 174.900 0.014 0.000 1.349 77 G CA -1.228 43.882 45.100 0.016 0.000 1.038 77 G HN -0.058 nan 8.290 nan 0.000 0.518 78 P HA 0.131 nan 4.420 nan 0.000 0.236 78 P C 0.829 178.135 177.300 0.010 0.000 1.177 78 P CA 0.540 63.647 63.100 0.012 0.000 0.773 78 P CB 0.094 31.801 31.700 0.012 0.000 0.878 79 A N 0.842 123.668 122.820 0.010 0.000 2.483 79 A HA 0.038 4.357 4.320 -0.002 0.000 0.238 79 A C 1.427 179.016 177.584 0.007 0.000 1.070 79 A CA 0.114 52.156 52.037 0.008 0.000 0.770 79 A CB 0.242 19.247 19.000 0.008 0.000 1.008 79 A HN -0.105 nan 8.150 nan 0.000 0.497 80 K N 0.574 120.978 120.400 0.006 0.000 2.103 80 K HA -0.108 4.211 4.320 -0.002 0.000 0.207 80 K C 1.927 178.530 176.600 0.005 0.000 1.048 80 K CA 1.544 57.834 56.287 0.005 0.000 0.930 80 K CB -0.068 32.434 32.500 0.004 0.000 0.716 80 K HN 0.563 nan 8.250 nan 0.000 0.444 81 R N 1.185 121.688 120.500 0.005 0.000 2.237 81 R HA -0.020 4.319 4.340 -0.002 0.000 0.219 81 R C -0.368 175.935 176.300 0.005 0.000 1.080 81 R CA 0.623 56.725 56.100 0.004 0.000 0.995 81 R CB -0.571 29.731 30.300 0.004 0.000 0.875 81 R HN 0.215 nan 8.270 nan 0.000 0.462 82 D N 0.454 120.858 120.400 0.006 0.000 2.352 82 D HA 0.043 4.682 4.640 -0.002 0.000 0.245 82 D C 0.834 177.138 176.300 0.007 0.000 1.224 82 D CA 0.111 54.116 54.000 0.007 0.000 0.879 82 D CB 1.071 41.877 40.800 0.010 0.000 1.057 82 D HN -0.064 nan 8.370 nan 0.000 0.491 83 V N -0.095 119.822 119.914 0.005 0.000 3.199 83 V HA 0.116 4.235 4.120 -0.002 0.000 0.331 83 V C 1.447 177.543 176.094 0.003 0.000 1.446 83 V CA -0.345 61.957 62.300 0.004 0.000 1.120 83 V CB 0.291 32.115 31.823 0.001 0.000 1.051 83 V HN 0.233 nan 8.190 nan 0.000 0.495 84 T N 2.163 116.720 114.554 0.005 0.000 2.746 84 T HA -0.032 4.317 4.350 -0.002 0.000 0.267 84 T C -0.302 174.400 174.700 0.004 0.000 1.039 84 T CA 2.603 64.705 62.100 0.004 0.000 1.142 84 T CB -0.900 67.972 68.868 0.008 0.000 0.866 84 T HN 0.524 nan 8.240 nan 0.000 0.444 85 P HA 0.012 nan 4.420 nan 0.000 0.217 85 P C 1.281 178.582 177.300 0.002 0.000 1.151 85 P CA 0.953 64.056 63.100 0.006 0.000 0.828 85 P CB 0.019 31.726 31.700 0.010 0.000 0.788 86 E N -0.042 120.160 120.200 0.002 0.000 2.058 86 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 86 E C 2.174 178.772 176.600 -0.002 0.000 0.997 86 E CA 1.667 58.067 56.400 0.001 0.000 0.801 86 E CB -1.239 28.462 29.700 0.001 0.000 0.746 86 E HN 0.110 nan 8.360 nan 0.000 0.450 87 A N 0.122 122.940 122.820 -0.003 0.000 1.902 87 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 87 A C 2.358 179.937 177.584 -0.008 0.000 1.181 87 A CA 2.120 54.154 52.037 -0.005 0.000 0.623 87 A CB -0.981 18.016 19.000 -0.005 0.000 0.818 87 A HN 0.285 nan 8.150 nan 0.000 0.443 88 T N -0.096 114.453 114.554 -0.008 0.000 2.737 88 T HA -0.107 4.242 4.350 -0.002 0.000 0.265 88 T C 1.811 176.502 174.700 -0.015 0.000 1.038 88 T CA 1.340 63.432 62.100 -0.014 0.000 1.144 88 T CB -0.258 68.601 68.868 -0.015 0.000 0.866 88 T HN 0.503 nan 8.240 nan 0.000 0.434 89 E N 1.364 121.558 120.200 -0.010 0.000 2.085 89 E HA -0.120 4.229 4.350 -0.002 0.000 0.194 89 E C 2.556 179.151 176.600 -0.009 0.000 0.994 89 E CA 1.232 57.626 56.400 -0.009 0.000 0.801 89 E CB -0.355 29.343 29.700 -0.004 0.000 0.743 89 E HN 0.508 nan 8.360 nan 0.000 0.453 90 A N 1.174 123.989 122.820 -0.008 0.000 1.969 90 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 90 A C 2.429 180.007 177.584 -0.009 0.000 1.169 90 A CA 1.673 53.705 52.037 -0.007 0.000 0.635 90 A CB -0.413 18.584 19.000 -0.006 0.000 0.810 90 A HN 0.225 nan 8.150 nan 0.000 0.445 91 V N -4.061 115.846 119.914 -0.012 0.000 3.471 91 V HA 0.163 4.282 4.120 -0.002 0.000 0.258 91 V C 0.851 176.935 176.094 -0.017 0.000 1.192 91 V CA -0.162 62.130 62.300 -0.013 0.000 1.116 91 V CB -1.275 30.540 31.823 -0.013 0.000 0.792 91 V HN 0.396 nan 8.190 nan 0.000 0.459 92 C N 2.443 121.732 119.300 -0.020 0.000 2.405 92 C HA 0.448 4.907 4.460 -0.002 0.000 0.365 92 C C 1.509 176.488 174.990 -0.019 0.000 1.233 92 C CA -0.141 58.862 59.018 -0.025 0.000 2.230 92 C CB 0.998 28.717 27.740 -0.034 0.000 2.443 92 C HN 0.580 nan 8.230 nan 0.000 0.556 93 D N 0.881 121.269 120.400 -0.020 0.000 2.249 93 D HA 0.011 4.651 4.640 -0.002 0.000 0.205 93 D C 1.004 177.296 176.300 -0.014 0.000 0.962 93 D CA 0.905 54.896 54.000 -0.015 0.000 0.860 93 D CB 0.275 41.066 40.800 -0.015 0.000 0.955 93 D HN 0.700 nan 8.370 nan 0.000 0.505 98 G N 0.139 109.025 108.800 0.144 0.000 2.422 98 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.218 98 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.218 98 G C 1.255 176.184 174.900 0.047 0.000 1.140 98 G CA 0.802 45.941 45.100 0.066 0.000 0.775 98 G HN 0.178 nan 8.290 nan 0.000 0.545 99 F N 1.498 121.453 119.950 0.008 0.000 2.060 99 F HA 0.093 4.619 4.527 -0.001 0.000 0.295 99 F C 2.923 178.734 175.800 0.019 0.000 1.120 99 F CA 1.203 59.212 58.000 0.014 0.000 1.205 99 F CB -0.824 38.185 39.000 0.014 0.000 0.986 99 F HN 0.160 nan 8.300 nan 0.000 0.470 100 G N -0.463 108.468 108.800 0.219 0.000 2.440 100 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.218 100 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.218 100 G C 1.530 176.478 174.900 0.081 0.000 1.154 100 G CA 1.068 46.242 45.100 0.124 0.000 0.767 100 G HN 0.361 nan 8.290 nan 0.000 0.552 101 E N -0.351 119.888 120.200 0.065 0.000 2.049 101 E HA -0.043 4.306 4.350 -0.002 0.000 0.198 101 E C 1.539 178.150 176.600 0.019 0.000 1.007 101 E CA 0.200 56.620 56.400 0.033 0.000 0.809 101 E CB -0.120 29.592 29.700 0.019 0.000 0.749 101 E HN 0.294 nan 8.360 nan 0.000 0.450 105 A N 1.668 124.510 122.820 0.036 0.000 1.908 105 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 105 A C 1.752 179.357 177.584 0.035 0.000 1.181 105 A CA 1.636 53.687 52.037 0.022 0.000 0.627 105 A CB -0.266 18.736 19.000 0.004 0.000 0.818 105 A HN 0.207 nan 8.150 nan 0.000 0.445 106 E N 0.015 120.251 120.200 0.061 0.000 2.072 106 E HA -0.065 4.284 4.350 -0.002 0.000 0.190 106 E C 2.357 179.083 176.600 0.209 0.000 0.982 106 E CA 1.294 57.757 56.400 0.105 0.000 0.803 106 E CB -0.459 29.308 29.700 0.113 0.000 0.755 106 E HN 0.564 nan 8.360 nan 0.000 0.453 107 S N 1.269 117.086 115.700 0.196 0.000 2.423 107 S HA -0.108 4.361 4.470 -0.002 0.000 0.231 107 S C 1.906 176.653 174.600 0.245 0.000 1.014 107 S CA 0.410 58.767 58.200 0.261 0.000 0.965 107 S CB -0.133 63.149 63.200 0.137 0.000 0.785 107 S HN 0.121 nan 8.310 nan 0.000 0.495 108 L N 1.928 123.225 121.223 0.124 0.000 2.275 108 L HA 0.035 4.374 4.340 -0.002 0.000 0.215 108 L C 1.730 178.605 176.870 0.009 0.000 1.119 108 L CA 1.568 56.448 54.840 0.066 0.000 0.790 108 L CB -0.361 41.716 42.059 0.031 0.000 0.919 108 L HN 0.082 nan 8.230 nan 0.000 0.443 109 K N -1.275 119.087 120.400 -0.064 0.000 2.280 109 K HA -0.121 4.198 4.320 -0.002 0.000 0.202 109 K C 1.518 177.836 176.600 -0.470 0.000 1.047 109 K CA 1.508 57.616 56.287 -0.299 0.000 0.942 109 K CB -0.155 32.075 32.500 -0.450 0.000 0.739 109 K HN 0.331 nan 8.250 nan 0.000 0.457 110 F N -0.174 119.779 119.950 0.005 0.000 2.343 110 F HA 0.041 4.568 4.527 -0.001 0.000 0.286 110 F C 0.864 176.667 175.800 0.006 0.000 1.057 110 F CA -0.458 57.545 58.000 0.006 0.000 1.365 110 F CB 0.360 39.365 39.000 0.009 0.000 1.114 110 F HN -0.260 nan 8.300 nan 0.000 0.545 111 V N -3.197 116.835 119.914 0.196 0.000 2.686 111 V HA 0.447 4.566 4.120 -0.002 0.000 0.306 111 V C -2.482 173.656 176.094 0.072 0.000 1.065 111 V CA -2.036 60.333 62.300 0.113 0.000 0.894 111 V CB 1.839 33.724 31.823 0.104 0.000 1.004 111 V HN -0.201 nan 8.190 nan 0.000 0.424 112 P HA -0.089 nan 4.420 nan 0.000 0.219 112 P C 1.502 178.822 177.300 0.033 0.000 1.146 112 P CA 2.206 65.324 63.100 0.031 0.000 0.808 112 P CB 0.018 31.732 31.700 0.023 0.000 0.779 113 T N -3.948 110.629 114.554 0.038 0.000 3.160 113 T HA 0.196 4.545 4.350 -0.002 0.000 0.257 113 T C 1.761 176.484 174.700 0.039 0.000 1.147 113 T CA 0.550 62.670 62.100 0.034 0.000 1.064 113 T CB -0.808 68.079 68.868 0.031 0.000 0.949 113 T HN -0.011 nan 8.240 nan 0.000 0.526 114 A N 2.805 125.655 122.820 0.050 0.000 1.997 114 A HA -0.053 4.266 4.320 -0.002 0.000 0.221 114 A C 2.253 179.863 177.584 0.043 0.000 1.172 114 A CA 1.669 53.739 52.037 0.055 0.000 0.645 114 A CB -1.003 18.041 19.000 0.074 0.000 0.813 114 A HN 0.902 nan 8.150 nan 0.000 0.454 115 I N -3.252 117.339 120.570 0.035 0.000 3.334 115 I HA 0.006 4.175 4.170 -0.002 0.000 0.282 115 I C 1.373 177.505 176.117 0.026 0.000 1.313 115 I CA 0.703 62.021 61.300 0.029 0.000 1.396 115 I CB -0.221 37.792 38.000 0.023 0.000 1.054 115 I HN 0.187 nan 8.210 nan 0.000 0.495 116 L N 0.452 121.691 121.223 0.026 0.000 2.492 116 L HA 0.125 4.464 4.340 -0.002 0.000 0.223 116 L C 1.462 178.347 176.870 0.024 0.000 1.132 116 L CA 0.045 54.899 54.840 0.023 0.000 0.850 116 L CB -0.346 41.726 42.059 0.021 0.000 0.966 116 L HN 0.244 nan 8.230 nan 0.000 0.454 117 S N 0.704 116.421 115.700 0.029 0.000 2.531 117 S HA 0.136 4.605 4.470 -0.002 0.000 0.279 117 S C 1.010 175.628 174.600 0.030 0.000 1.305 117 S CA -0.328 57.890 58.200 0.031 0.000 1.058 117 S CB 0.463 63.685 63.200 0.037 0.000 0.899 117 S HN 0.275 nan 8.310 nan 0.000 0.493 118 R N 2.852 123.368 120.500 0.028 0.000 2.552 118 R HA 0.154 4.493 4.340 -0.002 0.000 0.314 118 R C 0.094 176.411 176.300 0.030 0.000 1.041 118 R CA -0.170 55.946 56.100 0.026 0.000 1.076 118 R CB 0.209 30.521 30.300 0.020 0.000 1.290 118 R HN 0.681 nan 8.270 nan 0.000 0.563 119 Q N 0.930 120.752 119.800 0.037 0.000 2.286 119 Q HA -0.021 4.318 4.340 -0.002 0.000 0.290 119 Q C 0.180 176.209 176.000 0.049 0.000 1.049 119 Q CA 0.961 56.790 55.803 0.043 0.000 0.923 119 Q CB 0.978 29.749 28.738 0.055 0.000 1.183 119 Q HN -0.013 nan 8.270 nan 0.000 0.383 120 T N 0.173 114.749 114.554 0.038 0.000 2.669 120 T HA 0.870 5.219 4.350 -0.002 0.000 0.283 120 T C -1.876 172.829 174.700 0.008 0.000 1.019 120 T CA -0.138 61.983 62.100 0.036 0.000 1.039 120 T CB 1.575 70.456 68.868 0.022 0.000 1.374 120 T HN 0.664 nan 8.240 nan 0.000 0.523 121 A N -0.427 122.375 122.820 -0.030 0.000 2.589 121 A HA 0.852 5.171 4.320 -0.002 0.000 0.296 121 A C -0.358 177.143 177.584 -0.138 0.000 1.062 121 A CA -0.043 51.905 52.037 -0.148 0.000 0.686 121 A CB 1.342 20.128 19.000 -0.356 0.000 1.282 121 A HN 1.359 nan 8.150 nan 0.000 0.404 122 G N -0.430 108.272 108.800 -0.163 0.000 2.645 122 G HA2 0.624 4.583 3.960 -0.002 0.000 0.292 122 G HA3 0.624 4.583 3.960 -0.002 0.000 0.292 122 G C -1.768 173.057 174.900 -0.124 0.000 1.415 122 G CA -0.678 44.355 45.100 -0.113 0.000 0.785 122 G HN 0.887 nan 8.290 nan 0.000 0.483 123 L N 0.242 121.414 121.223 -0.085 0.000 2.341 123 L HA 0.670 5.009 4.340 -0.002 0.000 0.278 123 L C 0.199 177.039 176.870 -0.049 0.000 1.005 123 L CA -0.841 53.954 54.840 -0.074 0.000 0.818 123 L CB 2.226 44.247 42.059 -0.062 0.000 1.259 123 L HN 0.492 nan 8.230 nan 0.000 0.418 124 R N 2.144 122.618 120.500 -0.044 0.000 2.275 124 R HA 0.535 4.874 4.340 -0.002 0.000 0.326 124 R C 0.650 176.935 176.300 -0.026 0.000 0.973 124 R CA 0.502 56.584 56.100 -0.030 0.000 0.854 124 R CB 1.029 31.314 30.300 -0.024 0.000 1.156 124 R HN 0.873 nan 8.270 nan 0.000 0.487 125 G N 4.124 112.911 108.800 -0.022 0.000 2.629 125 G HA2 -0.447 3.512 3.960 -0.002 0.000 0.313 125 G HA3 -0.447 3.512 3.960 -0.002 0.000 0.313 125 G C 0.124 175.008 174.900 -0.025 0.000 1.217 125 G CA 0.770 45.858 45.100 -0.019 0.000 0.994 125 G HN 0.807 nan 8.290 nan 0.000 0.549 126 D N 0.525 120.912 120.400 -0.023 0.000 2.395 126 D HA 0.438 5.078 4.640 -0.002 0.000 0.226 126 D C 0.590 176.871 176.300 -0.031 0.000 1.146 126 D CA 0.539 54.522 54.000 -0.028 0.000 0.830 126 D CB 0.198 40.985 40.800 -0.022 0.000 0.958 126 D HN 0.387 nan 8.370 nan 0.000 0.501 127 S N 0.421 116.101 115.700 -0.032 0.000 2.451 127 S HA 0.422 4.891 4.470 -0.002 0.000 0.301 127 S C -0.573 173.990 174.600 -0.061 0.000 1.116 127 S CA -0.887 57.292 58.200 -0.035 0.000 1.093 127 S CB 1.506 64.693 63.200 -0.021 0.000 1.017 127 S HN 0.276 nan 8.310 nan 0.000 0.482 128 L N 4.883 126.058 121.223 -0.080 0.000 2.276 128 L HA 0.574 4.913 4.340 -0.002 0.000 0.286 128 L C -1.057 175.737 176.870 -0.125 0.000 1.061 128 L CA 0.012 54.770 54.840 -0.138 0.000 0.807 128 L CB 0.087 42.043 42.059 -0.170 0.000 1.177 128 L HN 0.591 nan 8.230 nan 0.000 0.429 129 I N 5.899 126.380 120.570 -0.149 0.000 2.406 129 I HA 0.474 4.643 4.170 -0.002 0.000 0.290 129 I C -0.933 175.096 176.117 -0.148 0.000 0.999 129 I CA -0.836 60.401 61.300 -0.104 0.000 1.124 129 I CB 1.864 39.823 38.000 -0.068 0.000 1.289 129 I HN 0.239 nan 8.210 nan 0.000 0.441 130 V N 5.109 124.965 119.914 -0.096 0.000 2.588 130 V HA 0.319 4.438 4.120 -0.002 0.000 0.304 130 V C -0.331 175.765 176.094 0.002 0.000 1.042 130 V CA -0.813 61.441 62.300 -0.077 0.000 0.877 130 V CB 1.985 33.787 31.823 -0.035 0.000 0.996 130 V HN 0.700 nan 8.190 nan 0.000 0.425 131 N N 4.609 123.319 118.700 0.017 0.000 2.419 131 N HA 0.623 5.362 4.740 -0.002 0.000 0.264 131 N C -0.883 174.661 175.510 0.057 0.000 1.031 131 N CA -0.498 52.572 53.050 0.033 0.000 0.951 131 N CB 1.258 39.761 38.487 0.027 0.000 1.101 131 N HN 0.518 nan 8.380 nan 0.000 0.488 132 L N 2.981 124.237 121.223 0.055 0.000 2.331 132 L HA 0.624 4.963 4.340 -0.002 0.000 0.268 132 L C -1.840 175.055 176.870 0.043 0.000 1.015 132 L CA -2.020 52.855 54.840 0.059 0.000 0.807 132 L CB 1.226 43.321 42.059 0.060 0.000 1.293 132 L HN 0.345 nan 8.230 nan 0.000 0.451 133 P HA 0.135 nan 4.420 nan 0.000 0.318 133 P C 0.014 177.325 177.300 0.018 0.000 1.309 133 P CA -0.180 62.934 63.100 0.023 0.000 0.736 133 P CB 0.754 32.461 31.700 0.012 0.000 1.440 134 G N -1.034 107.772 108.800 0.010 0.000 2.645 134 G HA2 0.046 4.005 3.960 -0.002 0.000 0.207 134 G HA3 0.046 4.005 3.960 -0.002 0.000 0.207 134 G C 0.293 175.195 174.900 0.003 0.000 1.145 134 G CA 0.026 45.133 45.100 0.011 0.000 0.831 134 G HN 0.328 nan 8.290 nan 0.000 0.563 135 K N 1.346 121.740 120.400 -0.010 0.000 2.401 135 K HA 0.181 4.500 4.320 -0.002 0.000 0.278 135 K C -1.696 174.886 176.600 -0.031 0.000 1.018 135 K CA -1.327 54.947 56.287 -0.021 0.000 0.981 135 K CB 1.662 34.142 32.500 -0.034 0.000 0.933 135 K HN -0.075 nan 8.250 nan 0.000 0.477 136 P HA -0.293 nan 4.420 nan 0.000 0.216 136 P C 0.815 178.081 177.300 -0.056 0.000 1.157 136 P CA 1.715 64.793 63.100 -0.036 0.000 0.880 136 P CB 0.209 31.892 31.700 -0.029 0.000 0.791 137 K N -0.813 119.545 120.400 -0.071 0.000 2.097 137 K HA -0.029 4.290 4.320 -0.002 0.000 0.205 137 K C 1.876 178.386 176.600 -0.150 0.000 1.050 137 K CA 2.037 58.260 56.287 -0.106 0.000 0.938 137 K CB -1.331 31.099 32.500 -0.116 0.000 0.718 137 K HN -0.043 nan 8.250 nan 0.000 0.442 138 S N 1.012 116.629 115.700 -0.139 0.000 2.355 138 S HA -0.016 4.453 4.470 -0.002 0.000 0.222 138 S C 1.924 176.480 174.600 -0.073 0.000 1.031 138 S CA 1.306 59.423 58.200 -0.138 0.000 0.993 138 S CB -0.471 62.675 63.200 -0.091 0.000 0.859 138 S HN 0.266 nan 8.310 nan 0.000 0.453 139 I N 1.249 121.792 120.570 -0.046 0.000 2.151 139 I HA -0.258 3.911 4.170 -0.002 0.000 0.243 139 I C 2.916 179.021 176.117 -0.020 0.000 1.080 139 I CA 1.348 62.636 61.300 -0.020 0.000 1.339 139 I CB -0.259 37.729 38.000 -0.021 0.000 1.039 139 I HN 0.207 nan 8.210 nan 0.000 0.409 140 R N 0.697 121.170 120.500 -0.045 0.000 2.092 140 R HA -0.154 4.185 4.340 -0.002 0.000 0.231 140 R C 2.114 178.420 176.300 0.010 0.000 1.119 140 R CA 1.403 57.484 56.100 -0.031 0.000 0.970 140 R CB -0.117 30.152 30.300 -0.050 0.000 0.864 140 R HN 0.443 nan 8.270 nan 0.000 0.440 141 E N -0.440 119.738 120.200 -0.035 0.000 2.058 141 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 141 E C 2.160 178.793 176.600 0.055 0.000 0.997 141 E CA 1.795 58.188 56.400 -0.012 0.000 0.801 141 E CB -0.161 29.439 29.700 -0.168 0.000 0.746 141 E HN 0.333 nan 8.360 nan 0.000 0.450 142 C N 0.425 119.753 119.300 0.046 0.000 2.413 142 C HA -0.124 4.336 4.460 -0.002 0.000 0.276 142 C C 2.603 177.671 174.990 0.131 0.000 1.248 142 C CA 0.506 59.576 59.018 0.087 0.000 1.742 142 C CB -0.862 26.927 27.740 0.082 0.000 2.017 142 C HN 0.397 nan 8.230 nan 0.000 0.481 143 L N 0.386 121.696 121.223 0.145 0.000 2.056 143 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 143 L C 2.308 179.354 176.870 0.293 0.000 1.078 143 L CA 1.414 56.402 54.840 0.246 0.000 0.749 143 L CB -0.711 41.469 42.059 0.202 0.000 0.901 143 L HN 0.295 nan 8.230 nan 0.000 0.433 144 D N 0.109 120.648 120.400 0.232 0.000 2.182 144 D HA -0.187 4.452 4.640 -0.002 0.000 0.201 144 D C 2.123 178.485 176.300 0.103 0.000 0.986 144 D CA 1.475 55.578 54.000 0.172 0.000 0.847 144 D CB 0.057 40.938 40.800 0.135 0.000 0.942 144 D HN 0.356 nan 8.370 nan 0.000 0.467 145 A N 0.361 123.240 122.820 0.099 0.000 1.854 145 A HA -0.094 4.225 4.320 -0.002 0.000 0.214 145 A C 2.391 179.980 177.584 0.008 0.000 1.192 145 A CA 2.021 54.087 52.037 0.048 0.000 0.611 145 A CB -0.538 18.494 19.000 0.054 0.000 0.832 145 A HN 0.226 nan 8.150 nan 0.000 0.442 146 V N -4.757 115.185 119.914 0.047 0.000 3.125 146 V HA 0.140 4.259 4.120 -0.002 0.000 0.249 146 V C 2.139 178.262 176.094 0.049 0.000 1.113 146 V CA 1.128 63.411 62.300 -0.028 0.000 1.106 146 V CB -0.917 30.928 31.823 0.037 0.000 0.768 146 V HN 0.312 nan 8.190 nan 0.000 0.468 147 F N 2.563 122.525 119.950 0.020 0.000 2.216 147 F HA 0.092 4.618 4.527 -0.002 0.000 0.300 147 F C -0.169 175.581 175.800 -0.084 0.000 1.085 147 F CA 1.608 59.604 58.000 -0.007 0.000 1.326 147 F CB -1.215 37.761 39.000 -0.041 0.000 1.027 147 F HN 0.271 nan 8.300 nan 0.000 0.497 148 P HA -0.212 nan 4.420 nan 0.000 0.218 148 P C 0.985 178.248 177.300 -0.063 0.000 1.146 148 P CA 2.061 65.140 63.100 -0.036 0.000 0.820 148 P CB -0.241 31.444 31.700 -0.025 0.000 0.778 149 A N -2.015 120.745 122.820 -0.101 0.000 2.238 149 A HA 0.099 4.418 4.320 -0.002 0.000 0.210 149 A C 1.941 179.496 177.584 -0.049 0.000 1.179 149 A CA 0.206 52.216 52.037 -0.045 0.000 0.827 149 A CB -0.999 17.937 19.000 -0.107 0.000 0.856 149 A HN 0.110 nan 8.150 nan 0.000 0.488 150 I N 0.039 120.454 120.570 -0.259 0.000 2.277 150 I HA -0.075 4.094 4.170 -0.002 0.000 0.243 150 I C -0.716 175.211 176.117 -0.316 0.000 1.094 150 I CA 0.796 61.899 61.300 -0.327 0.000 1.393 150 I CB -0.872 36.743 38.000 -0.640 0.000 1.078 150 I HN 0.139 nan 8.210 nan 0.000 0.417 151 P HA -0.210 nan 4.420 nan 0.000 0.216 151 P C 1.473 178.689 177.300 -0.139 0.000 1.150 151 P CA 1.409 64.351 63.100 -0.264 0.000 0.837 151 P CB -0.092 31.451 31.700 -0.261 0.000 0.786 152 Y N -0.451 119.741 120.300 -0.180 0.000 2.200 152 Y HA -0.198 4.351 4.550 -0.002 0.000 0.290 152 Y C 2.480 178.343 175.900 -0.063 0.000 1.137 152 Y CA 0.815 58.851 58.100 -0.106 0.000 1.163 152 Y CB -1.176 37.251 38.460 -0.054 0.000 0.988 152 Y HN -0.011 nan 8.280 nan 0.000 0.518 153 C N 0.393 119.650 119.300 -0.071 0.000 2.398 153 C HA -0.237 4.222 4.460 -0.002 0.000 0.276 153 C C 2.695 177.589 174.990 -0.160 0.000 1.222 153 C CA 1.736 60.688 59.018 -0.111 0.000 1.746 153 C CB -1.521 26.228 27.740 0.015 0.000 2.039 153 C HN 0.630 nan 8.230 nan 0.000 0.470 154 I N 0.777 121.262 120.570 -0.141 0.000 2.252 154 I HA -0.138 4.031 4.170 -0.002 0.000 0.245 154 I C 2.180 178.224 176.117 -0.122 0.000 1.102 154 I CA 1.747 62.977 61.300 -0.118 0.000 1.385 154 I CB -0.641 37.298 38.000 -0.101 0.000 1.064 154 I HN 0.330 nan 8.210 nan 0.000 0.414 155 D N 1.287 121.592 120.400 -0.158 0.000 2.106 155 D HA -0.098 4.541 4.640 -0.002 0.000 0.191 155 D C 1.308 177.501 176.300 -0.179 0.000 0.997 155 D CA 1.028 54.951 54.000 -0.127 0.000 0.834 155 D CB -0.458 40.278 40.800 -0.107 0.000 0.956 155 D HN 0.176 nan 8.370 nan 0.000 0.448 159 G N 1.485 110.283 108.800 -0.004 0.000 2.642 159 G HA2 0.588 4.547 3.960 -0.002 0.000 0.291 159 G HA3 0.588 4.547 3.960 -0.002 0.000 0.291 159 G C -2.445 172.478 174.900 0.039 0.000 1.345 159 G CA -1.126 43.980 45.100 0.010 0.000 1.043 159 G HN -0.137 nan 8.290 nan 0.000 0.528 160 P HA 0.013 nan 4.420 nan 0.000 0.267 160 P C -1.292 176.070 177.300 0.104 0.000 1.200 160 P CA 0.034 63.187 63.100 0.088 0.000 0.772 160 P CB 0.428 32.181 31.700 0.088 0.000 0.855 161 Y N 2.885 123.204 120.300 0.032 0.000 2.556 161 Y HA 0.236 4.785 4.550 -0.001 0.000 0.352 161 Y C -0.225 175.703 175.900 0.047 0.000 1.006 161 Y CA -0.514 57.605 58.100 0.032 0.000 1.277 161 Y CB -0.106 38.371 38.460 0.029 0.000 1.136 161 Y HN 0.123 nan 8.280 nan 0.000 0.523 162 L N 6.101 127.200 121.223 -0.206 0.000 2.360 162 L HA 0.197 4.536 4.340 -0.002 0.000 0.276 162 L C -0.024 176.785 176.870 -0.102 0.000 1.121 162 L CA 0.053 54.843 54.840 -0.082 0.000 0.845 162 L CB 0.547 42.570 42.059 -0.060 0.000 1.143 162 L HN 0.507 nan 8.230 nan 0.000 0.452 163 E N 2.182 122.421 120.200 0.065 0.000 2.156 163 E HA 0.342 4.691 4.350 -0.002 0.000 0.279 163 E C -1.026 175.628 176.600 0.090 0.000 0.965 163 E CA -0.277 56.185 56.400 0.103 0.000 0.789 163 E CB 1.643 31.441 29.700 0.164 0.000 1.098 163 E HN 0.523 nan 8.360 nan 0.000 0.397 164 C N 2.206 121.551 119.300 0.075 0.000 2.397 164 C HA 0.332 4.791 4.460 -0.002 0.000 0.343 164 C C 0.940 175.968 174.990 0.064 0.000 1.188 164 C CA -0.842 58.220 59.018 0.073 0.000 1.992 164 C CB 0.514 28.290 27.740 0.060 0.000 2.358 164 C HN 0.712 nan 8.230 nan 0.000 0.518 165 N N 1.073 119.813 118.700 0.066 0.000 2.406 165 N HA 0.020 4.759 4.740 -0.002 0.000 0.269 165 N C 0.837 176.373 175.510 0.043 0.000 1.210 165 N CA 0.003 53.089 53.050 0.060 0.000 0.966 165 N CB 0.396 38.925 38.487 0.070 0.000 1.293 165 N HN 0.648 nan 8.380 nan 0.000 0.491 166 E N 2.224 122.446 120.200 0.036 0.000 2.409 166 E HA -0.131 4.218 4.350 -0.002 0.000 0.198 166 E C 1.565 178.180 176.600 0.025 0.000 1.024 166 E CA 0.328 56.742 56.400 0.025 0.000 0.861 166 E CB 0.143 29.858 29.700 0.026 0.000 0.788 166 E HN 0.709 nan 8.360 nan 0.000 0.521 167 A N 0.302 123.141 122.820 0.031 0.000 2.168 167 A HA -0.051 4.269 4.320 -0.002 0.000 0.215 167 A C 2.045 179.652 177.584 0.037 0.000 1.152 167 A CA 0.815 52.870 52.037 0.032 0.000 0.716 167 A CB 0.249 19.268 19.000 0.033 0.000 0.794 167 A HN 0.131 nan 8.150 nan 0.000 0.465 168 V N -1.974 117.966 119.914 0.044 0.000 3.090 168 V HA 0.415 4.534 4.120 -0.002 0.000 0.237 168 V C 0.452 176.568 176.094 0.037 0.000 1.209 168 V CA 0.799 63.139 62.300 0.067 0.000 1.209 168 V CB 0.367 32.261 31.823 0.117 0.000 0.971 168 V HN 0.447 nan 8.190 nan 0.000 0.477 169 I N 0.035 120.590 120.570 -0.025 0.000 2.775 169 I HA 0.404 4.573 4.170 -0.002 0.000 0.295 169 I C -1.317 174.760 176.117 -0.067 0.000 1.287 169 I CA -0.473 60.753 61.300 -0.123 0.000 1.029 169 I CB 2.294 40.016 38.000 -0.464 0.000 1.282 169 I HN -0.065 nan 8.210 nan 0.000 0.426 170 K N 8.163 128.539 120.400 -0.040 0.000 2.419 170 K HA 0.413 4.732 4.320 -0.002 0.000 0.244 170 K C -2.431 174.177 176.600 0.014 0.000 1.045 170 K CA -1.579 54.707 56.287 -0.002 0.000 1.004 170 K CB 0.777 33.288 32.500 0.018 0.000 1.376 170 K HN 0.331 nan 8.250 nan 0.000 0.460 171 P HA -0.098 nan 4.420 nan 0.000 0.264 171 P C -0.768 176.555 177.300 0.037 0.000 1.183 171 P CA 0.025 63.126 63.100 0.002 0.000 0.763 171 P CB 0.375 32.053 31.700 -0.038 0.000 0.807 172 F N 4.025 123.913 119.950 -0.104 0.000 2.415 172 F HA 0.416 4.942 4.527 -0.001 0.000 0.348 172 F C 0.445 176.118 175.800 -0.212 0.000 1.119 172 F CA -0.628 57.290 58.000 -0.136 0.000 1.069 172 F CB 1.169 40.086 39.000 -0.138 0.000 1.124 172 F HN 0.171 nan 8.300 nan 0.000 0.472 173 R N 6.903 126.901 120.500 -0.836 0.000 2.472 173 R HA 0.337 4.676 4.340 -0.002 0.000 0.294 173 R C -2.318 173.380 176.300 -1.003 0.000 1.243 173 R CA -1.615 54.001 56.100 -0.807 0.000 1.023 173 R CB 0.997 31.115 30.300 -0.304 0.000 1.157 173 R HN 0.498 nan 8.270 nan 0.000 0.530 174 P HA 0.000 nan 4.420 nan 0.000 0.216 174 P CA 0.000 62.694 63.100 -0.677 0.000 0.800 174 P CB 0.000 31.498 31.700 -0.337 0.000 0.726