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 2avy_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 2 M N 1.099 120.698 119.600 -0.002 0.000 2.502 2 M HA 0.319 4.800 4.480 0.000 0.000 0.243 2 M C 1.343 177.642 176.300 -0.001 0.000 1.130 2 M CA 0.880 56.180 55.300 -0.001 0.000 1.055 2 M CB -0.918 31.682 32.600 -0.001 0.000 1.457 2 M HN 0.672 nan 8.290 nan 0.000 0.488 3 Q N -0.610 119.188 119.800 -0.003 0.000 2.459 3 Q HA 0.076 4.416 4.340 0.000 0.000 0.260 3 Q C -0.325 175.672 176.000 -0.006 0.000 0.828 3 Q CA 0.215 56.016 55.803 -0.004 0.000 0.987 3 Q CB 1.393 30.128 28.738 -0.004 0.000 1.216 3 Q HN 0.166 nan 8.270 nan 0.000 0.558 4 D N 0.797 121.191 120.400 -0.009 0.000 2.412 4 D HA 0.164 4.804 4.640 0.000 0.000 0.276 4 D C -1.996 174.297 176.300 -0.013 0.000 1.196 4 D CA -1.547 52.445 54.000 -0.013 0.000 0.905 4 D CB 1.699 42.488 40.800 -0.018 0.000 1.081 4 D HN 0.143 nan 8.370 nan 0.000 0.502 5 P HA -0.068 nan 4.420 nan 0.000 0.221 5 P C 1.559 178.853 177.300 -0.011 0.000 1.150 5 P CA 0.264 63.360 63.100 -0.007 0.000 0.800 5 P CB 0.935 32.634 31.700 -0.002 0.000 0.787 6 I N 0.401 120.960 120.570 -0.017 0.000 2.400 6 I HA -0.050 4.120 4.170 0.000 0.000 0.248 6 I C 2.588 178.686 176.117 -0.032 0.000 1.109 6 I CA 1.004 62.289 61.300 -0.024 0.000 1.425 6 I CB -1.920 36.061 38.000 -0.031 0.000 1.094 6 I HN -0.086 nan 8.210 nan 0.000 0.425 7 A N 0.730 123.529 122.820 -0.034 0.000 1.972 7 A HA -0.269 4.051 4.320 0.000 0.000 0.219 7 A C 2.067 179.632 177.584 -0.032 0.000 1.169 7 A CA 2.122 54.135 52.037 -0.040 0.000 0.635 7 A CB -0.751 18.225 19.000 -0.039 0.000 0.810 7 A HN 0.451 nan 8.150 nan 0.000 0.446 8 D N -0.677 119.710 120.400 -0.022 0.000 2.117 8 D HA -0.205 4.435 4.640 0.000 0.000 0.198 8 D C 1.919 178.210 176.300 -0.015 0.000 0.982 8 D CA 1.612 55.602 54.000 -0.016 0.000 0.828 8 D CB -0.288 40.507 40.800 -0.009 0.000 0.967 8 D HN 0.450 nan 8.370 nan 0.000 0.464 9 M N -0.118 119.472 119.600 -0.016 0.000 2.073 9 M HA -0.223 4.257 4.480 0.000 0.000 0.258 9 M C 1.898 178.184 176.300 -0.024 0.000 1.070 9 M CA 1.610 56.901 55.300 -0.015 0.000 1.103 9 M CB -0.212 32.378 32.600 -0.016 0.000 1.321 9 M HN 0.141 nan 8.290 nan 0.000 0.405 10 L N -0.534 120.667 121.223 -0.037 0.000 1.989 10 L HA -0.212 4.128 4.340 0.000 0.000 0.211 10 L C 2.441 179.290 176.870 -0.036 0.000 1.071 10 L CA 1.958 56.770 54.840 -0.048 0.000 0.749 10 L CB -1.678 40.346 42.059 -0.059 0.000 0.890 10 L HN 0.377 nan 8.230 nan 0.000 0.431 11 T N -0.351 114.186 114.554 -0.029 0.000 2.684 11 T HA -0.199 4.151 4.350 0.000 0.000 0.267 11 T C 2.003 176.696 174.700 -0.012 0.000 1.036 11 T CA 1.432 63.520 62.100 -0.021 0.000 1.148 11 T CB -0.300 68.557 68.868 -0.018 0.000 0.863 11 T HN 0.310 nan 8.240 nan 0.000 0.436 12 R N 0.377 120.872 120.500 -0.008 0.000 2.120 12 R HA 0.040 4.380 4.340 0.000 0.000 0.234 12 R C 2.437 178.739 176.300 0.004 0.000 1.123 12 R CA 1.105 57.206 56.100 0.001 0.000 0.975 12 R CB -0.528 29.775 30.300 0.004 0.000 0.866 12 R HN 0.425 nan 8.270 nan 0.000 0.446 13 I N 0.848 121.415 120.570 -0.005 0.000 2.233 13 I HA -0.247 3.923 4.170 0.000 0.000 0.243 13 I C 2.753 178.870 176.117 -0.000 0.000 1.093 13 I CA 1.230 62.528 61.300 -0.004 0.000 1.380 13 I CB -0.257 37.728 38.000 -0.025 0.000 1.067 13 I HN 0.180 nan 8.210 nan 0.000 0.413 14 R N 0.864 121.358 120.500 -0.011 0.000 2.090 14 R HA -0.092 4.248 4.340 0.000 0.000 0.228 14 R C 1.841 178.146 176.300 0.008 0.000 1.110 14 R CA 1.450 57.546 56.100 -0.006 0.000 0.973 14 R CB -0.523 29.766 30.300 -0.018 0.000 0.869 14 R HN 0.254 nan 8.270 nan 0.000 0.440 15 N N 0.762 119.466 118.700 0.006 0.000 2.188 15 N HA -0.076 4.664 4.740 0.000 0.000 0.184 15 N C 1.841 177.363 175.510 0.020 0.000 1.018 15 N CA 1.596 54.652 53.050 0.010 0.000 0.858 15 N CB -0.474 38.017 38.487 0.007 0.000 0.989 15 N HN 0.494 nan 8.380 nan 0.000 0.426 16 G N 1.289 110.104 108.800 0.026 0.000 2.404 16 G HA2 -0.228 3.733 3.960 0.000 0.000 0.215 16 G HA3 -0.228 3.733 3.960 0.000 0.000 0.215 16 G C 1.457 176.390 174.900 0.055 0.000 1.174 16 G CA 0.418 45.541 45.100 0.039 0.000 0.780 16 G HN 0.232 nan 8.290 nan 0.000 0.537 17 Q N 0.631 120.467 119.800 0.060 0.000 2.029 17 Q HA -0.217 4.123 4.340 0.000 0.000 0.209 17 Q C 3.066 179.105 176.000 0.066 0.000 0.999 17 Q CA 1.784 57.638 55.803 0.084 0.000 0.857 17 Q CB -0.915 27.867 28.738 0.073 0.000 0.926 17 Q HN 0.419 nan 8.270 nan 0.000 0.415 18 A N 1.257 124.102 122.820 0.042 0.000 1.903 18 A HA -0.181 4.139 4.320 0.000 0.000 0.219 18 A C 2.155 179.752 177.584 0.022 0.000 1.191 18 A CA 2.244 54.298 52.037 0.028 0.000 0.638 18 A CB -0.772 18.240 19.000 0.019 0.000 0.823 18 A HN 0.420 nan 8.150 nan 0.000 0.451 19 A N -1.368 121.466 122.820 0.023 0.000 2.261 19 A HA 0.229 4.549 4.320 0.000 0.000 0.208 19 A C 0.785 178.379 177.584 0.016 0.000 1.223 19 A CA 0.764 52.810 52.037 0.017 0.000 0.833 19 A CB -0.748 18.263 19.000 0.018 0.000 0.830 19 A HN 0.615 nan 8.150 nan 0.000 0.483 20 N N -0.826 117.888 118.700 0.023 0.000 2.693 20 N HA -0.146 4.594 4.740 0.000 0.000 0.249 20 N C -0.041 175.497 175.510 0.047 0.000 1.119 20 N CA 1.161 54.216 53.050 0.008 0.000 0.717 20 N CB -0.979 37.469 38.487 -0.064 0.000 1.071 20 N HN 0.482 nan 8.380 nan 0.000 0.555 21 K N -0.285 120.160 120.400 0.076 0.000 2.229 21 K HA 0.284 4.604 4.320 0.000 0.000 0.250 21 K C 1.357 178.046 176.600 0.149 0.000 1.016 21 K CA 0.735 57.074 56.287 0.086 0.000 0.866 21 K CB 0.183 32.723 32.500 0.067 0.000 1.028 21 K HN 0.200 nan 8.250 nan 0.000 0.514 22 A N 0.398 123.291 122.820 0.121 0.000 1.909 22 A HA 0.338 4.658 4.320 0.000 0.000 0.210 22 A C 0.327 177.966 177.584 0.092 0.000 1.273 22 A CA 1.141 53.261 52.037 0.139 0.000 0.654 22 A CB 0.102 19.165 19.000 0.105 0.000 0.945 22 A HN 0.614 nan 8.150 nan 0.000 0.471 23 A N -0.859 122.002 122.820 0.068 0.000 2.449 23 A HA 0.610 4.930 4.320 0.000 0.000 0.302 23 A C -0.967 176.646 177.584 0.048 0.000 1.048 23 A CA -0.278 51.791 52.037 0.055 0.000 0.708 23 A CB 1.363 20.392 19.000 0.048 0.000 1.274 23 A HN 1.084 nan 8.150 nan 0.000 0.410 24 V N 1.801 121.743 119.914 0.046 0.000 2.547 24 V HA 0.840 4.960 4.120 0.000 0.000 0.299 24 V C -0.353 175.764 176.094 0.039 0.000 1.040 24 V CA 0.155 62.479 62.300 0.039 0.000 0.913 24 V CB 1.819 33.662 31.823 0.034 0.000 0.992 24 V HN 1.042 nan 8.190 nan 0.000 0.449 25 T N 8.222 122.795 114.554 0.031 0.000 2.900 25 T HA 0.803 5.153 4.350 0.000 0.000 0.295 25 T C -0.571 174.143 174.700 0.024 0.000 1.044 25 T CA -0.581 61.536 62.100 0.029 0.000 0.995 25 T CB 1.533 70.415 68.868 0.024 0.000 1.072 25 T HN 1.077 nan 8.240 nan 0.000 0.473 26 M N 0.469 120.084 119.600 0.024 0.000 3.015 26 M HA 0.449 4.929 4.480 0.000 0.000 0.272 26 M C -3.464 172.847 176.300 0.020 0.000 1.085 26 M CA -1.901 53.410 55.300 0.019 0.000 0.795 26 M CB 1.004 33.614 32.600 0.017 0.000 1.632 26 M HN 0.270 nan 8.290 nan 0.000 0.535 27 P HA 0.151 nan 4.420 nan 0.000 0.265 27 P C -0.365 176.947 177.300 0.020 0.000 1.193 27 P CA 0.410 63.519 63.100 0.015 0.000 0.765 27 P CB 0.420 32.126 31.700 0.011 0.000 0.823 28 S N 1.485 117.198 115.700 0.021 0.000 2.640 28 S HA 0.490 4.960 4.470 0.000 0.000 0.262 28 S C 0.392 175.007 174.600 0.025 0.000 1.232 28 S CA -0.199 58.018 58.200 0.029 0.000 0.988 28 S CB 0.476 63.693 63.200 0.028 0.000 1.034 28 S HN 0.750 nan 8.310 nan 0.000 0.569 29 S N -0.913 114.805 115.700 0.030 0.000 2.675 29 S HA 0.205 4.675 4.470 0.000 0.000 0.297 29 S C 0.228 174.847 174.600 0.031 0.000 1.035 29 S CA -0.770 57.445 58.200 0.025 0.000 0.852 29 S CB 0.437 63.648 63.200 0.018 0.000 1.051 29 S HN 0.497 nan 8.310 nan 0.000 0.451 30 K N 1.905 122.321 120.400 0.026 0.000 2.052 30 K HA -0.151 4.169 4.320 0.000 0.000 0.215 30 K C 1.866 178.486 176.600 0.032 0.000 1.053 30 K CA 1.909 58.214 56.287 0.030 0.000 0.934 30 K CB -0.883 31.630 32.500 0.023 0.000 0.717 30 K HN 0.582 nan 8.250 nan 0.000 0.450 31 L N 1.850 123.087 121.223 0.022 0.000 2.056 31 L HA -0.128 4.213 4.340 0.000 0.000 0.207 31 L C 2.079 178.959 176.870 0.017 0.000 1.078 31 L CA 1.759 56.608 54.840 0.015 0.000 0.749 31 L CB -0.431 41.631 42.059 0.005 0.000 0.901 31 L HN 0.089 nan 8.230 nan 0.000 0.433 32 K N -0.886 119.527 120.400 0.022 0.000 1.978 32 K HA -0.166 4.154 4.320 0.000 0.000 0.214 32 K C 1.918 178.546 176.600 0.047 0.000 1.049 32 K CA 2.050 58.352 56.287 0.025 0.000 0.939 32 K CB -0.669 31.850 32.500 0.031 0.000 0.721 32 K HN 0.248 nan 8.250 nan 0.000 0.441 33 V N 1.566 121.532 119.914 0.088 0.000 2.324 33 V HA -0.303 3.817 4.120 0.000 0.000 0.250 33 V C 2.407 178.581 176.094 0.133 0.000 1.060 33 V CA 2.056 64.460 62.300 0.173 0.000 1.042 33 V CB -0.916 31.020 31.823 0.188 0.000 0.650 33 V HN 0.427 nan 8.190 nan 0.000 0.450 34 A N 0.052 122.919 122.820 0.078 0.000 1.892 34 A HA -0.229 4.092 4.320 0.000 0.000 0.218 34 A C 2.188 179.773 177.584 0.002 0.000 1.188 34 A CA 2.298 54.363 52.037 0.047 0.000 0.631 34 A CB -0.572 18.448 19.000 0.032 0.000 0.822 34 A HN 0.538 nan 8.150 nan 0.000 0.447 35 I N -0.448 120.114 120.570 -0.013 0.000 2.202 35 I HA -0.229 3.941 4.170 0.000 0.000 0.242 35 I C 2.927 178.985 176.117 -0.099 0.000 1.091 35 I CA 0.979 62.253 61.300 -0.044 0.000 1.368 35 I CB -0.380 37.598 38.000 -0.038 0.000 1.058 35 I HN 0.341 nan 8.210 nan 0.000 0.410 36 A N 0.585 123.334 122.820 -0.118 0.000 2.024 36 A HA -0.265 4.055 4.320 0.000 0.000 0.220 36 A C 2.002 179.216 177.584 -0.618 0.000 1.164 36 A CA 2.256 54.125 52.037 -0.279 0.000 0.643 36 A CB -1.032 17.873 19.000 -0.158 0.000 0.806 36 A HN 0.505 nan 8.150 nan 0.000 0.451 37 N N -0.662 117.775 118.700 -0.438 0.000 2.216 37 N HA -0.096 4.644 4.740 0.000 0.000 0.183 37 N C 1.531 176.902 175.510 -0.233 0.000 1.017 37 N CA 1.288 54.095 53.050 -0.404 0.000 0.861 37 N CB -0.094 38.380 38.487 -0.022 0.000 0.986 37 N HN 0.232 nan 8.380 nan 0.000 0.428 38 V N 0.798 120.630 119.914 -0.136 0.000 2.237 38 V HA -0.215 3.906 4.120 0.000 0.000 0.245 38 V C 1.997 178.066 176.094 -0.042 0.000 1.046 38 V CA 1.403 63.667 62.300 -0.061 0.000 1.007 38 V CB -0.661 31.146 31.823 -0.026 0.000 0.638 38 V HN 0.270 nan 8.190 nan 0.000 0.445 39 L N 0.134 121.330 121.223 -0.045 0.000 2.263 39 L HA -0.208 4.132 4.340 0.000 0.000 0.216 39 L C 2.359 179.237 176.870 0.014 0.000 1.111 39 L CA 1.846 56.723 54.840 0.063 0.000 0.773 39 L CB -0.874 41.193 42.059 0.013 0.000 0.906 39 L HN 0.334 nan 8.230 nan 0.000 0.439 40 K N 0.345 120.664 120.400 -0.135 0.000 1.973 40 K HA -0.265 4.055 4.320 0.000 0.000 0.212 40 K C 2.177 178.746 176.600 -0.052 0.000 1.047 40 K CA 1.762 57.973 56.287 -0.127 0.000 0.937 40 K CB -0.107 32.254 32.500 -0.231 0.000 0.721 40 K HN 0.216 nan 8.250 nan 0.000 0.440 41 E N 1.104 121.277 120.200 -0.045 0.000 2.171 41 E HA -0.199 4.151 4.350 0.000 0.000 0.197 41 E C 1.338 177.910 176.600 -0.046 0.000 0.997 41 E CA 1.583 57.966 56.400 -0.028 0.000 0.810 41 E CB -0.114 29.576 29.700 -0.016 0.000 0.738 41 E HN 0.274 nan 8.360 nan 0.000 0.467 42 E N -0.390 119.788 120.200 -0.037 0.000 2.516 42 E HA 0.034 4.384 4.350 0.000 0.000 0.199 42 E C 1.274 177.722 176.600 -0.254 0.000 1.069 42 E CA 0.755 57.101 56.400 -0.090 0.000 0.876 42 E CB -0.312 29.432 29.700 0.073 0.000 0.843 42 E HN 0.476 nan 8.360 nan 0.000 0.530 43 G N 0.714 109.423 108.800 -0.152 0.000 2.175 43 G HA2 -0.337 3.623 3.960 0.000 0.000 0.265 43 G HA3 -0.337 3.623 3.960 0.000 0.000 0.265 43 G C 0.747 175.542 174.900 -0.176 0.000 0.979 43 G CA 0.524 45.522 45.100 -0.169 0.000 0.663 43 G HN 0.318 nan 8.290 nan 0.000 0.533 44 F N 0.721 120.642 119.950 -0.048 0.000 2.456 44 F HA 0.314 4.842 4.527 0.000 0.000 0.298 44 F C 1.765 177.533 175.800 -0.054 0.000 1.104 44 F CA 1.075 59.047 58.000 -0.046 0.000 1.435 44 F CB 0.134 39.106 39.000 -0.048 0.000 1.078 44 F HN 0.432 nan 8.300 nan 0.000 0.546 45 I N -3.980 116.651 120.570 0.101 0.000 2.647 45 I HA 0.357 4.527 4.170 0.000 0.000 0.295 45 I C 0.751 176.873 176.117 0.008 0.000 1.078 45 I CA -0.975 60.344 61.300 0.033 0.000 1.048 45 I CB 1.853 39.855 38.000 0.003 0.000 1.239 45 I HN -0.278 nan 8.210 nan 0.000 0.421 46 E N 2.300 122.498 120.200 -0.003 0.000 2.002 46 E HA -0.169 4.181 4.350 0.000 0.000 0.205 46 E C -0.095 176.538 176.600 0.056 0.000 1.020 46 E CA 1.914 58.316 56.400 0.003 0.000 0.856 46 E CB 0.071 29.761 29.700 -0.016 0.000 0.788 46 E HN 0.821 nan 8.360 nan 0.000 0.477 47 D N -2.322 118.141 120.400 0.105 0.000 2.895 47 D HA 0.402 5.042 4.640 0.000 0.000 0.320 47 D C -1.547 174.971 176.300 0.363 0.000 1.249 47 D CA -0.624 53.509 54.000 0.223 0.000 0.997 47 D CB 1.233 42.116 40.800 0.139 0.000 1.430 47 D HN -0.034 nan 8.370 nan 0.000 0.558 48 F N -0.967 118.986 119.950 0.004 0.000 2.680 48 F HA 0.725 5.252 4.527 0.000 0.000 0.315 48 F C -1.374 174.429 175.800 0.005 0.000 1.099 48 F CA -0.963 57.041 58.000 0.006 0.000 1.033 48 F CB 0.485 39.491 39.000 0.009 0.000 1.285 48 F HN 0.305 nan 8.300 nan 0.000 0.457 49 K N 1.609 121.909 120.400 -0.166 0.000 2.367 49 K HA 0.922 5.242 4.320 0.000 0.000 0.272 49 K C -2.185 174.342 176.600 -0.122 0.000 1.046 49 K CA -0.664 55.469 56.287 -0.257 0.000 0.895 49 K CB 2.349 34.754 32.500 -0.159 0.000 1.512 49 K HN 1.033 nan 8.250 nan 0.000 0.433 50 V N -0.400 119.449 119.914 -0.108 0.000 3.188 50 V HA 0.652 4.772 4.120 0.000 0.000 0.305 50 V C -1.804 174.265 176.094 -0.042 0.000 1.232 50 V CA -0.408 61.861 62.300 -0.052 0.000 1.043 50 V CB 2.084 33.880 31.823 -0.044 0.000 1.068 50 V HN 0.815 nan 8.190 nan 0.000 0.439 51 E N 1.968 122.155 120.200 -0.023 0.000 2.292 51 E HA 0.649 4.999 4.350 0.000 0.000 0.272 51 E C -0.663 175.930 176.600 -0.012 0.000 0.881 51 E CA 0.012 56.401 56.400 -0.018 0.000 0.754 51 E CB 2.003 31.696 29.700 -0.012 0.000 1.201 51 E HN 1.810 nan 8.360 nan 0.000 0.425 52 G N 3.859 112.652 108.800 -0.012 0.000 3.444 52 G HA2 -0.131 3.829 3.960 0.000 0.000 0.685 52 G HA3 -0.131 3.829 3.960 0.000 0.000 0.685 52 G C -0.068 174.827 174.900 -0.008 0.000 1.145 52 G CA -0.102 44.993 45.100 -0.008 0.000 0.973 52 G HN 0.708 nan 8.290 nan 0.000 0.525 53 D N 0.760 121.156 120.400 -0.007 0.000 2.349 53 D HA 0.033 4.674 4.640 0.000 0.000 0.215 53 D C 1.357 177.655 176.300 -0.004 0.000 1.016 53 D CA 1.150 55.146 54.000 -0.007 0.000 0.870 53 D CB 0.934 41.730 40.800 -0.007 0.000 0.917 53 D HN 0.572 nan 8.370 nan 0.000 0.524 54 T N -0.818 113.734 114.554 -0.003 0.000 3.098 54 T HA 0.043 4.393 4.350 0.000 0.000 0.256 54 T C -0.002 174.698 174.700 0.000 0.000 0.921 54 T CA -0.082 62.018 62.100 -0.001 0.000 0.916 54 T CB 0.335 69.203 68.868 -0.001 0.000 1.246 54 T HN -0.182 nan 8.240 nan 0.000 0.511 55 K N 3.574 123.973 120.400 -0.000 0.000 2.682 55 K HA 0.369 4.689 4.320 0.000 0.000 0.189 55 K C -2.871 173.729 176.600 0.001 0.000 1.062 55 K CA -1.767 54.521 56.287 0.001 0.000 0.997 55 K CB 1.396 33.897 32.500 0.001 0.000 1.405 55 K HN 0.409 nan 8.250 nan 0.000 0.588 56 P HA 0.054 nan 4.420 nan 0.000 0.271 56 P C -0.640 176.664 177.300 0.006 0.000 1.216 56 P CA 0.117 63.218 63.100 0.002 0.000 0.771 56 P CB 0.976 32.678 31.700 0.004 0.000 0.864 57 E N 3.262 123.465 120.200 0.005 0.000 2.316 57 E HA 0.281 4.631 4.350 0.000 0.000 0.254 57 E C -0.560 176.050 176.600 0.016 0.000 0.902 57 E CA -0.704 55.703 56.400 0.011 0.000 0.801 57 E CB 0.981 30.686 29.700 0.008 0.000 1.270 57 E HN 0.392 nan 8.360 nan 0.000 0.414 58 L N 3.369 124.610 121.223 0.029 0.000 2.506 58 L HA 0.079 4.420 4.340 0.000 0.000 0.281 58 L C -0.232 176.667 176.870 0.050 0.000 1.228 58 L CA 1.026 55.896 54.840 0.050 0.000 0.850 58 L CB 0.493 42.593 42.059 0.070 0.000 1.110 58 L HN 0.667 nan 8.230 nan 0.000 0.496 59 E N 4.059 124.300 120.200 0.067 0.000 2.343 59 E HA 0.384 4.735 4.350 0.000 0.000 0.260 59 E C -1.543 175.125 176.600 0.113 0.000 0.908 59 E CA -0.575 55.863 56.400 0.064 0.000 0.814 59 E CB 1.720 31.439 29.700 0.031 0.000 1.302 59 E HN 0.219 nan 8.360 nan 0.000 0.408 60 L N 1.558 122.844 121.223 0.104 0.000 2.330 60 L HA 0.555 4.895 4.340 0.000 0.000 0.271 60 L C 0.208 177.126 176.870 0.080 0.000 1.013 60 L CA -0.667 54.243 54.840 0.118 0.000 0.816 60 L CB 1.666 43.775 42.059 0.084 0.000 1.287 60 L HN 0.404 nan 8.230 nan 0.000 0.435 61 T N -0.045 114.552 114.554 0.072 0.000 2.809 61 T HA 0.624 4.974 4.350 0.000 0.000 0.296 61 T C -0.045 174.658 174.700 0.006 0.000 1.015 61 T CA -0.778 61.346 62.100 0.039 0.000 0.954 61 T CB 0.653 69.541 68.868 0.032 0.000 0.950 61 T HN 0.118 nan 8.240 nan 0.000 0.450 62 L N 2.275 123.504 121.223 0.010 0.000 2.472 62 L HA 0.460 4.800 4.340 0.000 0.000 0.273 62 L C 0.511 177.289 176.870 -0.153 0.000 1.254 62 L CA 0.652 55.490 54.840 -0.005 0.000 0.823 62 L CB -0.030 42.078 42.059 0.082 0.000 1.096 62 L HN 0.804 nan 8.230 nan 0.000 0.521 63 K N -0.102 120.195 120.400 -0.171 0.000 2.532 63 K HA 0.636 4.956 4.320 0.000 0.000 0.265 63 K C -2.027 174.430 176.600 -0.240 0.000 0.948 63 K CA -0.610 55.453 56.287 -0.372 0.000 0.842 63 K CB 1.802 34.224 32.500 -0.129 0.000 1.392 63 K HN 0.404 nan 8.250 nan 0.000 0.436 64 Y N 1.128 121.486 120.300 0.098 0.000 2.436 64 Y HA 0.365 4.915 4.550 0.000 0.000 0.327 64 Y C -0.418 175.568 175.900 0.142 0.000 1.138 64 Y CA -1.386 56.784 58.100 0.115 0.000 1.042 64 Y CB 0.112 38.617 38.460 0.076 0.000 1.302 64 Y HN 0.520 nan 8.280 nan 0.000 0.439 65 F N 1.701 121.758 119.950 0.179 0.000 2.049 65 F HA 0.121 4.649 4.527 0.000 0.000 0.288 65 F C 1.321 177.195 175.800 0.124 0.000 1.141 65 F CA 1.594 59.660 58.000 0.111 0.000 1.165 65 F CB 0.206 39.243 39.000 0.063 0.000 1.012 65 F HN 0.688 nan 8.300 nan 0.000 0.475 66 Q N -1.239 118.701 119.800 0.234 0.000 3.078 66 Q HA 0.259 4.599 4.340 0.000 0.000 0.202 66 Q C 1.841 177.882 176.000 0.069 0.000 1.165 66 Q CA 0.109 55.955 55.803 0.071 0.000 0.377 66 Q CB -0.492 28.330 28.738 0.139 0.000 5.614 66 Q HN 0.356 nan 8.270 nan 0.000 0.305 67 G N 0.801 109.631 108.800 0.049 0.000 2.442 67 G HA2 -0.196 3.765 3.960 0.000 0.000 0.219 67 G HA3 -0.196 3.765 3.960 0.000 0.000 0.219 67 G C 0.701 175.614 174.900 0.020 0.000 1.141 67 G CA 0.915 46.022 45.100 0.012 0.000 0.763 67 G HN 0.087 nan 8.290 nan 0.000 0.554 68 K N -0.105 120.340 120.400 0.075 0.000 2.148 68 K HA 0.669 4.990 4.320 0.000 0.000 0.239 68 K C 0.352 177.043 176.600 0.153 0.000 1.018 68 K CA -0.137 56.202 56.287 0.087 0.000 0.923 68 K CB 1.176 33.730 32.500 0.089 0.000 1.117 68 K HN 0.133 nan 8.250 nan 0.000 0.477 69 A N 0.651 123.567 122.820 0.161 0.000 2.240 69 A HA 0.344 4.664 4.320 0.000 0.000 0.292 69 A C 0.761 178.475 177.584 0.217 0.000 1.121 69 A CA -0.476 51.710 52.037 0.248 0.000 0.851 69 A CB 0.462 19.593 19.000 0.218 0.000 1.167 69 A HN 0.454 nan 8.150 nan 0.000 0.503 70 V N -0.405 119.641 119.914 0.220 0.000 2.278 70 V HA -0.062 4.058 4.120 0.000 0.000 0.238 70 V C 1.005 177.229 176.094 0.216 0.000 1.039 70 V CA 1.176 63.597 62.300 0.201 0.000 1.017 70 V CB -0.552 31.386 31.823 0.191 0.000 0.657 70 V HN 0.527 nan 8.190 nan 0.000 0.462 71 V N 2.650 122.688 119.914 0.206 0.000 2.304 71 V HA 0.043 4.163 4.120 0.000 0.000 0.239 71 V C 0.888 177.013 176.094 0.052 0.000 1.201 71 V CA 0.409 62.767 62.300 0.097 0.000 1.254 71 V CB -0.827 30.990 31.823 -0.011 0.000 1.335 71 V HN 0.524 nan 8.190 nan 0.000 0.491 72 E N 1.648 121.888 120.200 0.067 0.000 2.419 72 E HA 0.259 4.609 4.350 0.000 0.000 0.190 72 E C 0.119 176.730 176.600 0.018 0.000 1.040 72 E CA -0.001 56.427 56.400 0.047 0.000 0.900 72 E CB 0.793 30.530 29.700 0.061 0.000 1.054 72 E HN 0.574 nan 8.360 nan 0.000 0.462 73 S N 0.696 116.388 115.700 -0.014 0.000 2.584 73 S HA 0.436 4.906 4.470 0.000 0.000 0.282 73 S C -1.119 173.436 174.600 -0.076 0.000 1.138 73 S CA -0.648 57.536 58.200 -0.026 0.000 0.987 73 S CB 0.998 64.197 63.200 -0.002 0.000 1.137 73 S HN 0.285 nan 8.310 nan 0.000 0.457 74 I N 3.450 123.982 120.570 -0.063 0.000 2.622 74 I HA 0.429 4.599 4.170 0.000 0.000 0.283 74 I C -1.840 174.241 176.117 -0.059 0.000 1.202 74 I CA -0.149 61.099 61.300 -0.087 0.000 1.075 74 I CB 0.960 38.886 38.000 -0.123 0.000 1.274 74 I HN 0.449 nan 8.210 nan 0.000 0.450 75 Q N 5.694 125.464 119.800 -0.050 0.000 2.484 75 Q HA 0.578 4.918 4.340 0.000 0.000 0.285 75 Q C -1.009 174.912 176.000 -0.131 0.000 1.097 75 Q CA -0.740 55.019 55.803 -0.074 0.000 0.802 75 Q CB 2.987 31.689 28.738 -0.059 0.000 1.444 75 Q HN 0.633 nan 8.270 nan 0.000 0.429 76 R N 0.023 120.435 120.500 -0.147 0.000 2.608 76 R HA 0.663 5.003 4.340 0.000 0.000 0.255 76 R C -0.084 176.056 176.300 -0.267 0.000 1.086 76 R CA -0.128 55.861 56.100 -0.185 0.000 1.125 76 R CB 0.992 31.217 30.300 -0.126 0.000 1.193 76 R HN 0.481 nan 8.270 nan 0.000 0.553 77 V N -1.130 118.618 119.914 -0.276 0.000 3.744 77 V HA 0.051 4.171 4.120 0.000 0.000 0.183 77 V C 0.445 176.426 176.094 -0.188 0.000 1.397 77 V CA 0.109 62.234 62.300 -0.292 0.000 1.244 77 V CB 0.037 31.570 31.823 -0.484 0.000 1.227 77 V HN 0.719 nan 8.190 nan 0.000 0.569 78 S N 3.485 119.074 115.700 -0.186 0.000 4.139 78 S HA 0.244 4.714 4.470 0.000 0.000 0.215 78 S C 0.485 175.014 174.600 -0.119 0.000 1.390 78 S CA -0.499 57.606 58.200 -0.157 0.000 0.885 78 S CB -0.796 62.270 63.200 -0.223 0.000 1.560 78 S HN 0.495 nan 8.310 nan 0.000 0.449 79 R N 2.355 122.802 120.500 -0.087 0.000 2.553 79 R HA 0.614 4.954 4.340 0.000 0.000 0.263 79 R C -2.746 173.535 176.300 -0.033 0.000 1.066 79 R CA -2.150 53.913 56.100 -0.060 0.000 1.135 79 R CB -0.371 29.895 30.300 -0.057 0.000 1.148 79 R HN 0.193 nan 8.270 nan 0.000 0.558 80 P HA -0.023 nan 4.420 nan 0.000 0.269 80 P C 0.387 177.688 177.300 0.001 0.000 1.209 80 P CA 0.914 64.013 63.100 -0.002 0.000 0.776 80 P CB 0.717 32.416 31.700 -0.002 0.000 0.876 81 G N 1.661 110.469 108.800 0.013 0.000 2.184 81 G HA2 -0.226 3.734 3.960 0.000 0.000 0.264 81 G HA3 -0.226 3.734 3.960 0.000 0.000 0.264 81 G C 0.124 175.032 174.900 0.012 0.000 0.975 81 G CA 0.293 45.400 45.100 0.011 0.000 0.642 81 G HN 0.641 nan 8.290 nan 0.000 0.536 82 L N -0.294 120.937 121.223 0.013 0.000 2.460 82 L HA 0.436 4.776 4.340 0.000 0.000 0.275 82 L C 0.200 177.076 176.870 0.010 0.000 1.448 82 L CA -0.597 54.249 54.840 0.011 0.000 0.679 82 L CB 0.197 42.253 42.059 -0.006 0.000 0.945 82 L HN 0.160 nan 8.230 nan 0.000 0.517 83 R N 0.872 121.401 120.500 0.048 0.000 2.615 83 R HA 0.631 4.971 4.340 0.000 0.000 0.270 83 R C -0.735 175.598 176.300 0.056 0.000 1.081 83 R CA 0.178 56.304 56.100 0.043 0.000 1.154 83 R CB 0.772 31.180 30.300 0.181 0.000 1.063 83 R HN 0.375 nan 8.270 nan 0.000 0.519 84 I N 2.786 123.296 120.570 -0.100 0.000 2.499 84 I HA 0.270 4.440 4.170 0.000 0.000 0.288 84 I C -1.341 174.645 176.117 -0.218 0.000 1.048 84 I CA -0.302 60.968 61.300 -0.050 0.000 1.062 84 I CB 1.647 39.605 38.000 -0.069 0.000 1.238 84 I HN 0.447 nan 8.210 nan 0.000 0.426 85 Y N 5.797 126.099 120.300 0.004 0.000 2.332 85 Y HA 0.554 5.104 4.550 0.000 0.000 0.326 85 Y C -0.039 175.869 175.900 0.014 0.000 0.978 85 Y CA -0.982 57.123 58.100 0.009 0.000 1.205 85 Y CB 1.243 39.706 38.460 0.005 0.000 1.131 85 Y HN 0.278 nan 8.280 nan 0.000 0.462 86 K N 2.620 123.091 120.400 0.118 0.000 2.211 86 K HA 0.603 4.923 4.320 0.000 0.000 0.237 86 K C 0.060 176.707 176.600 0.078 0.000 1.002 86 K CA -0.921 55.417 56.287 0.086 0.000 0.885 86 K CB 2.024 34.560 32.500 0.061 0.000 1.136 86 K HN 0.682 nan 8.250 nan 0.000 0.448 87 R N 0.546 121.081 120.500 0.057 0.000 2.603 87 R HA 0.194 4.534 4.340 0.000 0.000 0.231 87 R C 1.421 177.741 176.300 0.034 0.000 1.263 87 R CA -0.406 55.721 56.100 0.045 0.000 1.102 87 R CB 0.398 30.720 30.300 0.035 0.000 1.527 87 R HN 0.554 nan 8.270 nan 0.000 0.554 88 K N 0.067 120.483 120.400 0.027 0.000 2.486 88 K HA -0.053 4.267 4.320 0.000 0.000 0.194 88 K C -0.272 176.337 176.600 0.015 0.000 1.033 88 K CA 1.589 57.888 56.287 0.020 0.000 1.004 88 K CB 0.025 32.535 32.500 0.016 0.000 0.798 88 K HN 0.576 nan 8.250 nan 0.000 0.495 89 D N -0.115 120.295 120.400 0.017 0.000 2.650 89 D HA 0.083 4.723 4.640 0.000 0.000 0.265 89 D C 0.248 176.556 176.300 0.015 0.000 1.339 89 D CA -0.560 53.448 54.000 0.013 0.000 0.816 89 D CB 0.651 41.457 40.800 0.011 0.000 1.091 89 D HN 0.315 nan 8.370 nan 0.000 0.483 90 E N -0.060 120.152 120.200 0.020 0.000 2.603 90 E HA 0.167 4.517 4.350 0.000 0.000 0.218 90 E C 0.207 176.822 176.600 0.025 0.000 0.878 90 E CA -0.351 56.063 56.400 0.024 0.000 1.348 90 E CB 0.874 30.595 29.700 0.034 0.000 1.318 90 E HN 0.172 nan 8.360 nan 0.000 0.673 91 L N 5.096 126.332 121.223 0.022 0.000 2.653 91 L HA -0.005 4.336 4.340 0.000 0.000 0.288 91 L C -1.762 175.106 176.870 -0.002 0.000 1.243 91 L CA -0.660 54.192 54.840 0.020 0.000 0.906 91 L CB -0.470 41.596 42.059 0.012 0.000 1.154 91 L HN -0.036 nan 8.230 nan 0.000 0.498 92 P HA 0.137 nan 4.420 nan 0.000 0.274 92 P C -1.369 175.840 177.300 -0.152 0.000 1.246 92 P CA -0.505 62.539 63.100 -0.094 0.000 0.795 92 P CB 0.772 32.385 31.700 -0.145 0.000 1.006 93 K N 0.744 121.033 120.400 -0.185 0.000 2.646 93 K HA 0.295 4.615 4.320 0.000 0.000 0.210 93 K C -0.494 175.985 176.600 -0.201 0.000 1.020 93 K CA -0.918 55.275 56.287 -0.156 0.000 1.040 93 K CB -0.027 32.419 32.500 -0.090 0.000 1.253 93 K HN 0.093 nan 8.250 nan 0.000 0.532 94 V N 3.482 123.230 119.914 -0.277 0.000 2.720 94 V HA -0.108 4.012 4.120 0.000 0.000 0.307 94 V C 1.371 177.394 176.094 -0.118 0.000 1.071 94 V CA 0.215 62.361 62.300 -0.256 0.000 1.199 94 V CB -0.277 31.405 31.823 -0.235 0.000 0.900 94 V HN 1.018 nan 8.190 nan 0.000 0.494 95 M N 4.450 123.998 119.600 -0.088 0.000 2.175 95 M HA -0.307 4.173 4.480 0.000 0.000 0.192 95 M C 0.889 177.163 176.300 -0.043 0.000 0.473 95 M CA 0.875 56.148 55.300 -0.044 0.000 0.414 95 M CB -1.150 31.440 32.600 -0.017 0.000 1.069 95 M HN 1.826 nan 8.290 nan 0.000 0.933 96 A N -1.254 121.535 122.820 -0.052 0.000 2.910 96 A HA -0.101 4.219 4.320 0.000 0.000 0.267 96 A C 2.077 179.636 177.584 -0.042 0.000 1.310 96 A CA 2.362 54.373 52.037 -0.043 0.000 0.934 96 A CB -2.276 16.705 19.000 -0.031 0.000 1.057 96 A HN 2.381 nan 8.150 nan 0.000 0.742 97 G N -3.724 105.047 108.800 -0.048 0.000 2.617 97 G HA2 -0.077 3.883 3.960 0.000 0.000 0.197 97 G HA3 -0.077 3.883 3.960 0.000 0.000 0.197 97 G C 0.739 175.622 174.900 -0.029 0.000 1.017 97 G CA 0.355 45.431 45.100 -0.040 0.000 0.713 97 G HN 1.014 nan 8.290 nan 0.000 0.481 98 L N 2.242 123.451 121.223 -0.024 0.000 1.970 98 L HA 0.308 4.648 4.340 0.000 0.000 0.212 98 L C 2.310 179.195 176.870 0.025 0.000 1.071 98 L CA 2.233 57.066 54.840 -0.013 0.000 0.751 98 L CB -1.083 40.968 42.059 -0.013 0.000 0.889 98 L HN 0.475 nan 8.230 nan 0.000 0.432 99 G N -0.423 108.402 108.800 0.042 0.000 2.544 99 G HA2 0.430 4.390 3.960 0.000 0.000 0.242 99 G HA3 0.430 4.390 3.960 0.000 0.000 0.242 99 G C -0.183 174.759 174.900 0.071 0.000 1.247 99 G CA -0.292 44.871 45.100 0.105 0.000 0.840 99 G HN 0.311 nan 8.290 nan 0.000 0.578 100 I N -1.336 119.319 120.570 0.141 0.000 2.924 100 I HA 0.839 5.009 4.170 0.000 0.000 0.316 100 I C 0.031 176.163 176.117 0.026 0.000 1.014 100 I CA -1.343 60.010 61.300 0.089 0.000 1.106 100 I CB 2.415 40.522 38.000 0.179 0.000 1.311 100 I HN 0.549 nan 8.210 nan 0.000 0.502 101 A N 3.689 126.523 122.820 0.023 0.000 2.499 101 A HA 0.606 4.926 4.320 0.000 0.000 0.280 101 A C -0.699 176.925 177.584 0.067 0.000 1.135 101 A CA -0.545 51.533 52.037 0.068 0.000 0.744 101 A CB 0.818 19.822 19.000 0.006 0.000 1.213 101 A HN 0.535 nan 8.150 nan 0.000 0.434 102 V N 2.466 122.415 119.914 0.059 0.000 2.585 102 V HA 0.401 4.521 4.120 0.000 0.000 0.296 102 V C 0.373 176.480 176.094 0.021 0.000 1.035 102 V CA 0.118 62.433 62.300 0.024 0.000 1.084 102 V CB 0.706 32.528 31.823 -0.003 0.000 0.953 102 V HN 1.138 nan 8.190 nan 0.000 0.483 103 V N 1.546 121.465 119.914 0.009 0.000 2.711 103 V HA 0.568 4.688 4.120 0.000 0.000 0.304 103 V C -0.253 175.836 176.094 -0.008 0.000 1.097 103 V CA -0.598 61.700 62.300 -0.004 0.000 0.906 103 V CB 1.555 33.385 31.823 0.010 0.000 1.015 103 V HN 0.730 nan 8.190 nan 0.000 0.427 104 S N 3.737 119.424 115.700 -0.022 0.000 2.481 104 S HA 0.616 5.087 4.470 0.000 0.000 0.276 104 S C 0.416 175.021 174.600 0.007 0.000 1.247 104 S CA 0.519 58.714 58.200 -0.009 0.000 1.053 104 S CB 0.226 63.416 63.200 -0.016 0.000 0.925 104 S HN 1.573 nan 8.310 nan 0.000 0.491 105 T N 1.585 116.148 114.554 0.016 0.000 2.938 105 T HA 0.427 4.777 4.350 0.000 0.000 0.285 105 T C 1.086 175.803 174.700 0.028 0.000 1.028 105 T CA -0.564 61.551 62.100 0.025 0.000 1.005 105 T CB 1.165 70.046 68.868 0.021 0.000 1.157 105 T HN 0.380 nan 8.240 nan 0.000 0.550 106 S N -0.741 114.977 115.700 0.031 0.000 2.547 106 S HA 0.031 4.502 4.470 0.000 0.000 0.235 106 S C 1.441 176.055 174.600 0.022 0.000 0.980 106 S CA 0.687 58.904 58.200 0.029 0.000 0.941 106 S CB -0.592 62.624 63.200 0.028 0.000 0.763 106 S HN 0.644 nan 8.310 nan 0.000 0.532 107 K N 0.172 120.584 120.400 0.020 0.000 2.348 107 K HA 0.413 4.733 4.320 0.000 0.000 0.194 107 K C 0.873 177.483 176.600 0.018 0.000 1.052 107 K CA 0.622 56.920 56.287 0.018 0.000 1.004 107 K CB 0.858 33.367 32.500 0.016 0.000 0.873 107 K HN 0.359 nan 8.250 nan 0.000 0.523 108 G N -0.928 107.882 108.800 0.018 0.000 2.340 108 G HA2 -0.023 3.938 3.960 0.000 0.000 0.282 108 G HA3 -0.023 3.938 3.960 0.000 0.000 0.282 108 G C -1.535 173.373 174.900 0.014 0.000 1.312 108 G CA -0.706 44.404 45.100 0.017 0.000 0.942 108 G HN -0.153 nan 8.290 nan 0.000 0.495 109 V N 0.932 120.853 119.914 0.012 0.000 2.572 109 V HA 0.631 4.751 4.120 0.000 0.000 0.291 109 V C 0.857 176.955 176.094 0.007 0.000 1.039 109 V CA 0.591 62.895 62.300 0.006 0.000 1.055 109 V CB 0.773 32.598 31.823 0.003 0.000 0.969 109 V HN 0.784 nan 8.190 nan 0.000 0.482 110 M N 2.414 122.018 119.600 0.006 0.000 3.372 110 M HA 0.503 4.983 4.480 0.000 0.000 0.292 110 M C -0.260 176.047 176.300 0.012 0.000 1.391 110 M CA -0.510 54.795 55.300 0.009 0.000 0.786 110 M CB 2.733 35.339 32.600 0.010 0.000 1.798 110 M HN 0.715 nan 8.290 nan 0.000 0.442 111 T N -2.298 112.264 114.554 0.014 0.000 2.940 111 T HA 0.333 4.683 4.350 0.000 0.000 0.288 111 T C 0.202 174.909 174.700 0.012 0.000 1.045 111 T CA -0.187 61.924 62.100 0.019 0.000 1.018 111 T CB 1.056 69.939 68.868 0.025 0.000 1.151 111 T HN 0.792 nan 8.240 nan 0.000 0.529 112 D N 0.994 121.398 120.400 0.008 0.000 2.133 112 D HA -0.231 4.410 4.640 0.000 0.000 0.192 112 D C 1.927 178.224 176.300 -0.005 0.000 1.001 112 D CA 1.231 55.228 54.000 -0.005 0.000 0.844 112 D CB -0.096 40.685 40.800 -0.031 0.000 0.944 112 D HN 0.467 nan 8.370 nan 0.000 0.447 113 R N 0.852 121.349 120.500 -0.005 0.000 2.062 113 R HA 0.023 4.363 4.340 0.000 0.000 0.226 113 R C 2.305 178.604 176.300 -0.001 0.000 1.125 113 R CA 1.197 57.293 56.100 -0.006 0.000 0.966 113 R CB -0.582 29.714 30.300 -0.008 0.000 0.861 113 R HN 0.279 nan 8.270 nan 0.000 0.433 114 A N 1.331 124.152 122.820 0.002 0.000 1.863 114 A HA -0.261 4.059 4.320 0.000 0.000 0.218 114 A C 2.422 180.010 177.584 0.006 0.000 1.233 114 A CA 2.680 54.720 52.037 0.004 0.000 0.655 114 A CB -1.284 17.720 19.000 0.007 0.000 0.839 114 A HN 0.546 nan 8.150 nan 0.000 0.454 115 A N -1.000 121.825 122.820 0.008 0.000 1.908 115 A HA -0.219 4.101 4.320 0.000 0.000 0.218 115 A C 2.281 179.870 177.584 0.009 0.000 1.181 115 A CA 2.070 54.113 52.037 0.010 0.000 0.627 115 A CB -0.560 18.448 19.000 0.013 0.000 0.818 115 A HN 0.603 nan 8.150 nan 0.000 0.445 116 R N -0.677 119.827 120.500 0.006 0.000 2.080 116 R HA -0.209 4.131 4.340 0.000 0.000 0.236 116 R C 2.487 178.789 176.300 0.003 0.000 1.137 116 R CA 1.840 57.942 56.100 0.004 0.000 0.943 116 R CB -0.385 29.914 30.300 -0.000 0.000 0.846 116 R HN 0.721 nan 8.270 nan 0.000 0.431 117 Q N -0.370 119.431 119.800 0.002 0.000 2.248 117 Q HA -0.193 4.147 4.340 0.000 0.000 0.208 117 Q C 1.637 177.639 176.000 0.003 0.000 0.984 117 Q CA 1.746 57.550 55.803 0.001 0.000 0.875 117 Q CB -0.029 28.709 28.738 -0.000 0.000 0.910 117 Q HN 0.497 nan 8.270 nan 0.000 0.433 118 A N -0.407 122.417 122.820 0.005 0.000 1.935 118 A HA 0.199 4.519 4.320 0.000 0.000 0.214 118 A C 1.595 179.183 177.584 0.008 0.000 1.178 118 A CA 1.253 53.294 52.037 0.007 0.000 0.640 118 A CB -0.273 18.732 19.000 0.009 0.000 0.825 118 A HN 0.631 nan 8.150 nan 0.000 0.447 119 G N -1.623 107.182 108.800 0.008 0.000 2.141 119 G HA2 0.024 3.984 3.960 0.000 0.000 0.195 119 G HA3 0.024 3.984 3.960 0.000 0.000 0.195 119 G C -0.266 174.641 174.900 0.012 0.000 1.012 119 G CA 0.187 45.292 45.100 0.009 0.000 0.696 119 G HN 1.267 nan 8.290 nan 0.000 0.508 120 L N -2.285 118.947 121.223 0.015 0.000 2.303 120 L HA 1.095 5.435 4.340 0.000 0.000 0.256 120 L C 0.550 177.435 176.870 0.024 0.000 1.034 120 L CA -1.244 53.608 54.840 0.019 0.000 0.832 120 L CB 0.673 42.744 42.059 0.020 0.000 1.403 120 L HN 0.617 nan 8.230 nan 0.000 0.419 121 G N -2.124 106.695 108.800 0.032 0.000 2.788 121 G HA2 0.883 4.843 3.960 0.000 0.000 0.293 121 G HA3 0.883 4.843 3.960 0.000 0.000 0.293 121 G C -0.924 174.007 174.900 0.050 0.000 1.305 121 G CA -0.511 44.613 45.100 0.040 0.000 1.005 121 G HN 1.105 nan 8.290 nan 0.000 0.496 122 G N -1.436 107.397 108.800 0.055 0.000 2.495 122 G HA2 0.460 4.420 3.960 0.000 0.000 0.294 122 G HA3 0.460 4.420 3.960 0.000 0.000 0.294 122 G C -1.319 173.587 174.900 0.011 0.000 1.397 122 G CA -0.653 44.481 45.100 0.057 0.000 0.790 122 G HN 0.672 nan 8.290 nan 0.000 0.486 123 E N 0.573 120.728 120.200 -0.074 0.000 2.265 123 E HA 0.231 4.581 4.350 0.000 0.000 0.272 123 E C 0.352 176.819 176.600 -0.221 0.000 1.067 123 E CA -0.399 55.786 56.400 -0.358 0.000 0.900 123 E CB 0.270 29.586 29.700 -0.639 0.000 1.017 123 E HN 0.325 nan 8.360 nan 0.000 0.431 124 I N 5.169 125.630 120.570 -0.180 0.000 3.003 124 I HA -0.186 3.984 4.170 0.000 0.000 0.294 124 I C 1.261 177.300 176.117 -0.130 0.000 1.237 124 I CA 0.548 61.794 61.300 -0.091 0.000 1.417 124 I CB 0.429 38.404 38.000 -0.042 0.000 1.340 124 I HN 0.734 nan 8.210 nan 0.000 0.594 125 I N 3.573 124.095 120.570 -0.080 0.000 3.570 125 I HA 0.106 4.276 4.170 0.000 0.000 0.270 125 I C 0.219 176.269 176.117 -0.113 0.000 1.162 125 I CA 0.453 61.696 61.300 -0.094 0.000 1.413 125 I CB 0.744 38.707 38.000 -0.061 0.000 1.437 125 I HN 0.756 nan 8.210 nan 0.000 0.457 126 C N -1.844 117.413 119.300 -0.072 0.000 3.231 126 C HA 0.495 4.956 4.460 0.000 0.000 0.343 126 C C -1.684 173.374 174.990 0.114 0.000 1.349 126 C CA -1.111 57.844 59.018 -0.104 0.000 1.209 126 C CB 0.805 28.490 27.740 -0.091 0.000 1.475 126 C HN 0.178 nan 8.230 nan 0.000 0.460 127 Y N 0.874 121.128 120.300 -0.077 0.000 2.331 127 Y HA 0.687 5.237 4.550 0.000 0.000 0.338 127 Y C 0.064 175.893 175.900 -0.119 0.000 0.992 127 Y CA -1.418 56.636 58.100 -0.076 0.000 1.121 127 Y CB 1.712 40.139 38.460 -0.055 0.000 1.184 127 Y HN 0.654 nan 8.280 nan 0.000 0.469 128 V N 3.643 123.557 119.914 0.000 0.000 2.376 128 V HA 0.848 4.968 4.120 0.000 0.000 0.287 128 V C 0.074 176.066 176.094 -0.170 0.000 1.015 128 V CA -0.796 61.371 62.300 -0.221 0.000 0.834 128 V CB 0.824 32.359 31.823 -0.481 0.000 1.001 128 V HN 0.882 nan 8.190 nan 0.000 0.428 129 A N 0.000 122.754 122.820 -0.110 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.059 52.037 0.037 0.000 0.836 129 A CB 0.000 19.016 19.000 0.027 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486