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 1yo7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKQEKTALN MARFIRSQTL TLLEKLNELD ADEQADICES LHDHADELYR DATA SEQUENCE SCLASFKKNG QIDEQADICE SLHDHADELY RSCLARFGGS KQEKTALNMA DATA SEQUENCE RFIRSQTLTL LEKLNELAKG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.233 176.300 -0.112 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.081 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.066 0.000 1.302 2 T N 2.460 116.908 114.554 -0.176 0.000 2.847 2 T HA 0.357 4.709 4.350 0.004 0.000 0.279 2 T C 1.018 175.620 174.700 -0.164 0.000 0.984 2 T CA -0.640 61.369 62.100 -0.151 0.000 0.988 2 T CB 1.334 70.109 68.868 -0.153 0.000 1.040 2 T HN 0.655 nan 8.240 nan 0.000 0.528 3 K N 0.481 120.813 120.400 -0.114 0.000 2.057 3 K HA -0.158 4.165 4.320 0.004 0.000 0.207 3 K C 2.435 178.962 176.600 -0.122 0.000 1.049 3 K CA 1.408 57.638 56.287 -0.095 0.000 0.931 3 K CB -0.061 32.401 32.500 -0.064 0.000 0.714 3 K HN 0.532 nan 8.250 nan 0.000 0.440 4 Q N 0.991 120.708 119.800 -0.139 0.000 1.985 4 Q HA -0.222 4.120 4.340 0.004 0.000 0.207 4 Q C 2.134 177.991 176.000 -0.239 0.000 0.996 4 Q CA 1.872 57.587 55.803 -0.148 0.000 0.851 4 Q CB -0.199 28.456 28.738 -0.138 0.000 0.921 4 Q HN 0.402 nan 8.270 nan 0.000 0.418 5 E N 1.015 120.939 120.200 -0.459 0.000 2.070 5 E HA -0.254 4.099 4.350 0.004 0.000 0.197 5 E C 1.999 178.261 176.600 -0.564 0.000 1.004 5 E CA 1.130 56.908 56.400 -1.037 0.000 0.805 5 E CB -0.285 28.502 29.700 -1.522 0.000 0.744 5 E HN 0.258 nan 8.360 nan 0.000 0.451 6 K N 0.664 120.885 120.400 -0.299 0.000 2.032 6 K HA -0.157 4.165 4.320 0.004 0.000 0.209 6 K C 2.330 178.922 176.600 -0.014 0.000 1.048 6 K CA 1.963 58.194 56.287 -0.093 0.000 0.927 6 K CB -0.114 32.347 32.500 -0.066 0.000 0.712 6 K HN 0.037 nan 8.250 nan 0.000 0.441 7 T N 0.762 115.293 114.554 -0.039 0.000 2.652 7 T HA -0.193 4.159 4.350 0.004 0.000 0.267 7 T C 1.881 176.607 174.700 0.043 0.000 1.039 7 T CA 1.605 63.704 62.100 -0.002 0.000 1.153 7 T CB -0.441 68.412 68.868 -0.025 0.000 0.863 7 T HN 0.437 nan 8.240 nan 0.000 0.428 8 A N 0.807 123.657 122.820 0.050 0.000 1.978 8 A HA -0.037 4.285 4.320 0.004 0.000 0.220 8 A C 2.253 179.973 177.584 0.226 0.000 1.170 8 A CA 1.331 53.452 52.037 0.141 0.000 0.636 8 A CB -0.755 18.367 19.000 0.205 0.000 0.810 8 A HN 0.405 nan 8.150 nan 0.000 0.448 9 L N 0.272 121.655 121.223 0.267 0.000 2.072 9 L HA -0.082 4.261 4.340 0.004 0.000 0.205 9 L C 1.847 178.873 176.870 0.260 0.000 1.079 9 L CA 2.039 57.046 54.840 0.278 0.000 0.752 9 L CB -0.655 41.572 42.059 0.281 0.000 0.906 9 L HN 0.460 nan 8.230 nan 0.000 0.436 10 N N -1.249 117.565 118.700 0.190 0.000 2.443 10 N HA -0.184 4.559 4.740 0.004 0.000 0.184 10 N C 1.727 177.352 175.510 0.191 0.000 1.037 10 N CA 1.000 54.157 53.050 0.178 0.000 0.896 10 N CB -0.067 38.484 38.487 0.107 0.000 0.959 10 N HN 0.417 nan 8.380 nan 0.000 0.442 11 M N 0.141 119.844 119.600 0.171 0.000 2.357 11 M HA 0.066 4.548 4.480 0.004 0.000 0.266 11 M C 2.087 178.533 176.300 0.245 0.000 1.095 11 M CA 0.542 55.942 55.300 0.167 0.000 1.156 11 M CB 0.201 32.855 32.600 0.092 0.000 1.365 11 M HN 0.118 nan 8.290 nan 0.000 0.447 12 A N 1.618 124.582 122.820 0.241 0.000 1.858 12 A HA -0.212 4.111 4.320 0.004 0.000 0.216 12 A C 2.000 179.745 177.584 0.268 0.000 1.190 12 A CA 2.009 54.200 52.037 0.257 0.000 0.617 12 A CB -0.755 18.415 19.000 0.282 0.000 0.827 12 A HN 0.663 nan 8.150 nan 0.000 0.443 13 R N -1.735 118.949 120.500 0.307 0.000 2.105 13 R HA -0.121 4.222 4.340 0.004 0.000 0.239 13 R C 2.011 178.376 176.300 0.108 0.000 1.135 13 R CA 1.735 57.881 56.100 0.077 0.000 0.967 13 R CB -0.936 29.404 30.300 0.066 0.000 0.861 13 R HN 0.424 nan 8.270 nan 0.000 0.442 14 F N 2.101 122.097 119.950 0.077 0.000 2.126 14 F HA -0.061 4.469 4.527 0.004 0.000 0.299 14 F C 2.025 177.884 175.800 0.098 0.000 1.096 14 F CA 1.375 59.426 58.000 0.085 0.000 1.255 14 F CB 0.002 39.066 39.000 0.107 0.000 0.997 14 F HN -0.103 nan 8.300 nan 0.000 0.479 15 I N -0.010 120.682 120.570 0.203 0.000 2.394 15 I HA -0.260 3.913 4.170 0.004 0.000 0.251 15 I C 2.416 178.553 176.117 0.034 0.000 1.136 15 I CA 1.066 62.435 61.300 0.115 0.000 1.425 15 I CB -0.512 37.587 38.000 0.165 0.000 1.079 15 I HN 0.089 nan 8.210 nan 0.000 0.425 16 R N 0.189 120.701 120.500 0.021 0.000 2.096 16 R HA -0.115 4.228 4.340 0.004 0.000 0.235 16 R C 2.480 178.824 176.300 0.074 0.000 1.127 16 R CA 1.571 57.688 56.100 0.028 0.000 0.968 16 R CB -0.238 30.018 30.300 -0.073 0.000 0.861 16 R HN 0.268 nan 8.270 nan 0.000 0.440 17 S N 0.204 115.861 115.700 -0.072 0.000 2.377 17 S HA -0.064 4.409 4.470 0.004 0.000 0.223 17 S C 1.807 176.308 174.600 -0.165 0.000 1.030 17 S CA 0.623 58.747 58.200 -0.126 0.000 0.970 17 S CB 0.033 63.112 63.200 -0.201 0.000 0.830 17 S HN 0.229 nan 8.310 nan 0.000 0.473 18 Q N 1.102 120.742 119.800 -0.267 0.000 2.096 18 Q HA -0.117 4.226 4.340 0.004 0.000 0.204 18 Q C 2.542 178.518 176.000 -0.041 0.000 0.982 18 Q CA 1.937 57.628 55.803 -0.188 0.000 0.850 18 Q CB -1.368 27.270 28.738 -0.166 0.000 0.901 18 Q HN 0.790 nan 8.270 nan 0.000 0.422 19 T N -1.401 113.166 114.554 0.023 0.000 2.881 19 T HA -0.121 4.231 4.350 0.004 0.000 0.270 19 T C 1.812 176.496 174.700 -0.027 0.000 1.068 19 T CA 0.766 62.909 62.100 0.072 0.000 1.131 19 T CB -0.130 68.866 68.868 0.213 0.000 0.871 19 T HN 0.011 nan 8.240 nan 0.000 0.479 20 L N 1.525 122.691 121.223 -0.095 0.000 2.127 20 L HA 0.135 4.477 4.340 0.004 0.000 0.203 20 L C 2.884 179.691 176.870 -0.105 0.000 1.080 20 L CA 1.614 56.343 54.840 -0.184 0.000 0.768 20 L CB -1.164 40.777 42.059 -0.196 0.000 0.924 20 L HN 0.315 nan 8.230 nan 0.000 0.444 21 T N -0.489 114.017 114.554 -0.081 0.000 2.746 21 T HA -0.200 4.153 4.350 0.004 0.000 0.267 21 T C 1.789 176.471 174.700 -0.030 0.000 1.039 21 T CA 1.542 63.607 62.100 -0.059 0.000 1.142 21 T CB -0.403 68.424 68.868 -0.068 0.000 0.866 21 T HN 0.187 nan 8.240 nan 0.000 0.444 22 L N 0.458 121.674 121.223 -0.011 0.000 2.217 22 L HA 0.275 4.617 4.340 0.004 0.000 0.211 22 L C 2.072 178.954 176.870 0.020 0.000 1.107 22 L CA 1.101 55.956 54.840 0.025 0.000 0.783 22 L CB -0.519 41.575 42.059 0.059 0.000 0.919 22 L HN 0.205 nan 8.230 nan 0.000 0.442 23 L N -0.619 120.598 121.223 -0.010 0.000 2.093 23 L HA -0.210 4.133 4.340 0.004 0.000 0.208 23 L C 2.510 179.370 176.870 -0.017 0.000 1.085 23 L CA 1.632 56.462 54.840 -0.016 0.000 0.755 23 L CB -0.169 41.851 42.059 -0.065 0.000 0.904 23 L HN 0.480 nan 8.230 nan 0.000 0.435 24 E N 0.177 120.359 120.200 -0.030 0.000 2.012 24 E HA -0.295 4.058 4.350 0.004 0.000 0.197 24 E C 2.122 178.714 176.600 -0.013 0.000 1.007 24 E CA 1.614 57.998 56.400 -0.027 0.000 0.816 24 E CB -0.013 29.666 29.700 -0.033 0.000 0.762 24 E HN 0.367 nan 8.360 nan 0.000 0.451 25 K N -0.071 120.326 120.400 -0.004 0.000 2.160 25 K HA -0.180 4.143 4.320 0.004 0.000 0.206 25 K C 2.145 178.750 176.600 0.009 0.000 1.047 25 K CA 0.897 57.186 56.287 0.003 0.000 0.930 25 K CB -0.127 32.383 32.500 0.017 0.000 0.720 25 K HN 0.156 nan 8.250 nan 0.000 0.450 26 L N 1.426 122.667 121.223 0.030 0.000 2.141 26 L HA -0.127 4.215 4.340 0.004 0.000 0.209 26 L C 1.396 178.276 176.870 0.016 0.000 1.094 26 L CA 1.646 56.517 54.840 0.050 0.000 0.763 26 L CB -0.642 41.463 42.059 0.076 0.000 0.908 26 L HN 0.196 nan 8.230 nan 0.000 0.437 27 N N -1.080 117.622 118.700 0.002 0.000 2.270 27 N HA -0.141 4.602 4.740 0.004 0.000 0.181 27 N C 1.503 177.001 175.510 -0.020 0.000 1.016 27 N CA 0.715 53.760 53.050 -0.008 0.000 0.870 27 N CB 0.083 38.563 38.487 -0.012 0.000 0.979 27 N HN 0.421 nan 8.380 nan 0.000 0.431 28 E N 0.646 120.830 120.200 -0.026 0.000 2.150 28 E HA -0.075 4.278 4.350 0.004 0.000 0.193 28 E C 1.360 177.928 176.600 -0.053 0.000 0.985 28 E CA 0.660 57.039 56.400 -0.036 0.000 0.814 28 E CB 0.078 29.757 29.700 -0.035 0.000 0.752 28 E HN 0.400 nan 8.360 nan 0.000 0.466 29 L N 0.411 121.591 121.223 -0.071 0.000 2.599 29 L HA 0.008 4.351 4.340 0.004 0.000 0.230 29 L C -0.199 176.616 176.870 -0.091 0.000 1.141 29 L CA 0.091 54.861 54.840 -0.118 0.000 0.877 29 L CB -0.227 41.704 42.059 -0.213 0.000 1.009 29 L HN 0.050 nan 8.230 nan 0.000 0.447 30 D N 0.120 120.489 120.400 -0.051 0.000 2.837 30 D HA -0.193 4.450 4.640 0.004 0.000 0.230 30 D C 0.524 176.812 176.300 -0.020 0.000 1.152 30 D CA 0.884 54.865 54.000 -0.031 0.000 0.736 30 D CB -0.493 40.287 40.800 -0.034 0.000 1.084 30 D HN 0.403 nan 8.370 nan 0.000 0.429 31 A N 0.400 123.215 122.820 -0.008 0.000 3.078 31 A HA 0.257 4.580 4.320 0.004 0.000 0.279 31 A C 1.260 178.877 177.584 0.055 0.000 1.594 31 A CA -0.371 51.692 52.037 0.045 0.000 1.301 31 A CB 0.254 19.323 19.000 0.115 0.000 1.162 31 A HN 0.073 nan 8.150 nan 0.000 0.585 32 D N 0.847 121.265 120.400 0.031 0.000 2.149 32 D HA -0.203 4.439 4.640 0.004 0.000 0.194 32 D C 1.680 177.997 176.300 0.028 0.000 1.001 32 D CA 1.885 55.900 54.000 0.024 0.000 0.849 32 D CB 0.078 40.886 40.800 0.013 0.000 0.939 32 D HN 0.746 nan 8.370 nan 0.000 0.449 33 E N -0.016 120.203 120.200 0.032 0.000 2.051 33 E HA -0.190 4.163 4.350 0.004 0.000 0.192 33 E C 2.154 178.768 176.600 0.024 0.000 0.991 33 E CA 0.845 57.257 56.400 0.021 0.000 0.799 33 E CB -0.020 29.689 29.700 0.015 0.000 0.748 33 E HN 0.217 nan 8.360 nan 0.000 0.449 34 Q N 0.445 120.276 119.800 0.051 0.000 2.079 34 Q HA -0.073 4.269 4.340 0.004 0.000 0.200 34 Q C 2.023 178.054 176.000 0.053 0.000 0.974 34 Q CA 1.534 57.369 55.803 0.053 0.000 0.840 34 Q CB -0.428 28.379 28.738 0.115 0.000 0.898 34 Q HN 0.281 nan 8.270 nan 0.000 0.430 35 A N 0.541 123.394 122.820 0.056 0.000 1.940 35 A HA -0.260 4.062 4.320 0.004 0.000 0.219 35 A C 1.711 179.316 177.584 0.034 0.000 1.176 35 A CA 1.981 54.043 52.037 0.042 0.000 0.631 35 A CB -0.769 18.249 19.000 0.031 0.000 0.814 35 A HN 0.373 nan 8.150 nan 0.000 0.446 36 D N -0.505 119.912 120.400 0.028 0.000 2.144 36 D HA -0.072 4.570 4.640 0.004 0.000 0.200 36 D C 1.777 178.094 176.300 0.029 0.000 0.978 36 D CA 1.174 55.190 54.000 0.025 0.000 0.833 36 D CB -0.121 40.688 40.800 0.015 0.000 0.961 36 D HN 0.513 nan 8.370 nan 0.000 0.470 37 I N -0.215 120.365 120.570 0.017 0.000 2.252 37 I HA -0.236 3.937 4.170 0.004 0.000 0.245 37 I C 2.422 178.570 176.117 0.052 0.000 1.102 37 I CA 0.359 61.662 61.300 0.005 0.000 1.385 37 I CB -0.209 37.775 38.000 -0.027 0.000 1.064 37 I HN 0.240 nan 8.210 nan 0.000 0.414 38 C N 1.202 120.537 119.300 0.058 0.000 2.422 38 C HA -0.142 4.320 4.460 0.004 0.000 0.279 38 C C 2.785 177.842 174.990 0.112 0.000 1.305 38 C CA 1.050 60.117 59.018 0.082 0.000 1.757 38 C CB -0.956 26.823 27.740 0.065 0.000 1.962 38 C HN 0.430 nan 8.230 nan 0.000 0.499 39 E N 0.732 120.990 120.200 0.097 0.000 2.051 39 E HA -0.112 4.240 4.350 0.004 0.000 0.192 39 E C 2.431 179.129 176.600 0.163 0.000 0.991 39 E CA 1.636 58.110 56.400 0.123 0.000 0.799 39 E CB -0.547 29.203 29.700 0.083 0.000 0.748 39 E HN 0.690 nan 8.360 nan 0.000 0.449 40 S N 1.425 117.214 115.700 0.149 0.000 2.368 40 S HA -0.154 4.318 4.470 0.004 0.000 0.225 40 S C 2.001 176.716 174.600 0.192 0.000 1.030 40 S CA 0.768 59.083 58.200 0.193 0.000 0.999 40 S CB -0.313 63.016 63.200 0.215 0.000 0.844 40 S HN 0.121 nan 8.310 nan 0.000 0.459 41 L N 1.663 123.000 121.223 0.189 0.000 2.042 41 L HA -0.163 4.179 4.340 0.004 0.000 0.210 41 L C 2.197 179.143 176.870 0.127 0.000 1.076 41 L CA 2.100 57.012 54.840 0.120 0.000 0.749 41 L CB -0.829 41.309 42.059 0.131 0.000 0.893 41 L HN 0.376 nan 8.230 nan 0.000 0.432 42 H N -1.074 118.037 119.070 0.068 0.000 2.389 42 H HA -0.119 4.438 4.556 0.003 0.000 0.299 42 H C 1.754 177.121 175.328 0.065 0.000 1.081 42 H CA 1.921 58.000 56.048 0.052 0.000 1.345 42 H CB -0.099 29.683 29.762 0.034 0.000 1.393 42 H HN 0.376 nan 8.280 nan 0.000 0.520 43 D N -1.017 119.417 120.400 0.056 0.000 2.219 43 D HA -0.097 4.545 4.640 0.004 0.000 0.205 43 D C 1.611 177.915 176.300 0.007 0.000 0.970 43 D CA 0.933 54.937 54.000 0.007 0.000 0.851 43 D CB -0.160 40.701 40.800 0.101 0.000 0.943 43 D HN 0.521 nan 8.370 nan 0.000 0.488 44 H N -0.292 118.716 119.070 -0.103 0.000 2.436 44 H HA 0.234 4.793 4.556 0.004 0.000 0.294 44 H C 1.900 177.163 175.328 -0.109 0.000 1.048 44 H CA 1.164 57.136 56.048 -0.127 0.000 1.353 44 H CB 0.006 29.637 29.762 -0.217 0.000 1.414 44 H HN 0.070 nan 8.280 nan 0.000 0.536 45 A N 0.295 123.114 122.820 -0.003 0.000 2.015 45 A HA -0.133 4.190 4.320 0.004 0.000 0.219 45 A C 1.740 179.277 177.584 -0.079 0.000 1.163 45 A CA 1.671 53.688 52.037 -0.034 0.000 0.646 45 A CB -0.091 18.884 19.000 -0.042 0.000 0.806 45 A HN 0.333 nan 8.150 nan 0.000 0.448 46 D N -0.557 119.737 120.400 -0.176 0.000 2.123 46 D HA -0.089 4.554 4.640 0.004 0.000 0.200 46 D C 1.881 178.157 176.300 -0.041 0.000 0.976 46 D CA 1.361 55.280 54.000 -0.136 0.000 0.831 46 D CB -0.165 40.523 40.800 -0.188 0.000 0.974 46 D HN 0.472 nan 8.370 nan 0.000 0.469 47 E N 0.400 120.552 120.200 -0.080 0.000 2.072 47 E HA -0.105 4.247 4.350 0.004 0.000 0.191 47 E C 1.918 178.474 176.600 -0.073 0.000 0.985 47 E CA 0.183 56.530 56.400 -0.088 0.000 0.801 47 E CB -0.206 29.396 29.700 -0.163 0.000 0.750 47 E HN 0.068 nan 8.360 nan 0.000 0.452 48 L N -0.042 121.144 121.223 -0.062 0.000 2.012 48 L HA -0.188 4.155 4.340 0.004 0.000 0.210 48 L C 2.072 178.922 176.870 -0.034 0.000 1.073 48 L CA 1.943 56.754 54.840 -0.050 0.000 0.748 48 L CB -1.067 40.986 42.059 -0.011 0.000 0.891 48 L HN 0.289 nan 8.230 nan 0.000 0.431 49 Y N 0.499 120.751 120.300 -0.080 0.000 2.114 49 Y HA -0.268 4.284 4.550 0.003 0.000 0.284 49 Y C 2.753 178.602 175.900 -0.086 0.000 1.143 49 Y CA 2.144 60.205 58.100 -0.065 0.000 1.135 49 Y CB -0.250 38.189 38.460 -0.036 0.000 0.980 49 Y HN 0.146 nan 8.280 nan 0.000 0.499 50 R N -0.403 120.131 120.500 0.056 0.000 2.096 50 R HA -0.230 4.113 4.340 0.004 0.000 0.240 50 R C 2.712 178.905 176.300 -0.178 0.000 1.139 50 R CA 1.767 57.844 56.100 -0.038 0.000 0.952 50 R CB -0.880 29.434 30.300 0.024 0.000 0.854 50 R HN 0.353 nan 8.270 nan 0.000 0.436 51 S N -0.036 115.565 115.700 -0.166 0.000 2.383 51 S HA -0.179 4.293 4.470 0.004 0.000 0.229 51 S C 2.051 176.459 174.600 -0.320 0.000 1.030 51 S CA 1.383 59.464 58.200 -0.198 0.000 1.002 51 S CB -0.256 62.846 63.200 -0.163 0.000 0.829 51 S HN 0.489 nan 8.310 nan 0.000 0.467 52 C N 0.765 119.804 119.300 -0.435 0.000 2.457 52 C HA 0.172 4.635 4.460 0.004 0.000 0.278 52 C C 2.528 177.068 174.990 -0.750 0.000 1.309 52 C CA 0.368 58.943 59.018 -0.738 0.000 1.735 52 C CB -1.499 25.823 27.740 -0.697 0.000 1.992 52 C HN 0.624 nan 8.230 nan 0.000 0.493 53 L N 0.923 121.812 121.223 -0.556 0.000 2.017 53 L HA -0.180 4.162 4.340 0.004 0.000 0.208 53 L C 2.814 179.560 176.870 -0.206 0.000 1.073 53 L CA 1.748 56.377 54.840 -0.351 0.000 0.745 53 L CB -0.616 41.239 42.059 -0.340 0.000 0.894 53 L HN 0.367 nan 8.230 nan 0.000 0.432 54 A N -0.955 121.741 122.820 -0.207 0.000 1.859 54 A HA -0.308 4.014 4.320 0.004 0.000 0.217 54 A C 2.490 180.005 177.584 -0.115 0.000 1.198 54 A CA 2.377 54.337 52.037 -0.129 0.000 0.629 54 A CB -1.057 17.870 19.000 -0.122 0.000 0.830 54 A HN 0.515 nan 8.150 nan 0.000 0.446 55 S N -0.910 114.674 115.700 -0.194 0.000 2.343 55 S HA -0.143 4.330 4.470 0.004 0.000 0.219 55 S C 1.798 176.424 174.600 0.043 0.000 1.033 55 S CA 1.540 59.662 58.200 -0.131 0.000 1.014 55 S CB -0.694 62.352 63.200 -0.256 0.000 0.915 55 S HN 0.543 nan 8.310 nan 0.000 0.435 56 F N 1.060 120.968 119.950 -0.069 0.000 2.449 56 F HA -0.001 4.528 4.527 0.004 0.000 0.299 56 F C 2.489 178.262 175.800 -0.046 0.000 1.092 56 F CA 0.443 58.408 58.000 -0.058 0.000 1.446 56 F CB 0.000 38.958 39.000 -0.071 0.000 1.084 56 F HN 0.238 nan 8.300 nan 0.000 0.567 57 K N -0.344 120.128 120.400 0.120 0.000 2.308 57 K HA -0.014 4.309 4.320 0.004 0.000 0.197 57 K C 1.618 178.244 176.600 0.043 0.000 1.049 57 K CA 0.320 56.645 56.287 0.063 0.000 0.991 57 K CB 0.240 32.756 32.500 0.028 0.000 0.836 57 K HN 0.028 nan 8.250 nan 0.000 0.500 58 K N 0.539 120.963 120.400 0.039 0.000 2.107 58 K HA 0.103 4.426 4.320 0.004 0.000 0.211 58 K C 0.478 177.102 176.600 0.040 0.000 1.024 58 K CA 0.746 57.049 56.287 0.026 0.000 0.953 58 K CB 0.274 32.780 32.500 0.009 0.000 0.831 58 K HN -0.069 nan 8.250 nan 0.000 0.454 59 N N -1.442 117.293 118.700 0.058 0.000 2.516 59 N HA 0.135 4.877 4.740 0.004 0.000 0.268 59 N C -0.588 174.995 175.510 0.123 0.000 1.096 59 N CA -0.100 52.991 53.050 0.069 0.000 0.954 59 N CB 1.691 40.201 38.487 0.037 0.000 1.676 59 N HN 0.208 nan 8.380 nan 0.000 0.490 60 G N 1.775 110.670 108.800 0.159 0.000 3.318 60 G HA2 -0.144 3.818 3.960 0.004 0.000 0.212 60 G HA3 -0.144 3.818 3.960 0.004 0.000 0.212 60 G C 0.405 175.405 174.900 0.168 0.000 1.227 60 G CA 0.190 45.450 45.100 0.268 0.000 1.438 60 G HN 0.526 nan 8.290 nan 0.000 0.525 61 Q N 0.968 120.827 119.800 0.097 0.000 3.027 61 Q HA 0.185 4.527 4.340 0.004 0.000 0.260 61 Q C 0.227 176.244 176.000 0.028 0.000 1.379 61 Q CA -0.631 55.202 55.803 0.049 0.000 1.038 61 Q CB -0.159 28.594 28.738 0.024 0.000 1.578 61 Q HN 0.568 nan 8.270 nan 0.000 0.571 62 I N 0.088 120.686 120.570 0.047 0.000 2.519 62 I HA 0.323 4.496 4.170 0.004 0.000 0.287 62 I C -0.007 176.106 176.117 -0.006 0.000 1.047 62 I CA 0.216 61.516 61.300 -0.001 0.000 1.381 62 I CB 1.173 39.185 38.000 0.020 0.000 1.417 62 I HN 0.342 nan 8.210 nan 0.000 0.540 63 D N 1.608 121.991 120.400 -0.028 0.000 2.410 63 D HA -0.060 4.582 4.640 0.004 0.000 0.218 63 D C 1.310 177.592 176.300 -0.030 0.000 1.359 63 D CA 0.046 54.034 54.000 -0.021 0.000 1.348 63 D CB -0.503 40.286 40.800 -0.017 0.000 1.797 63 D HN 0.616 nan 8.370 nan 0.000 0.409 64 E N 0.094 120.268 120.200 -0.043 0.000 2.152 64 E HA -0.188 4.164 4.350 0.004 0.000 0.192 64 E C 1.666 178.231 176.600 -0.057 0.000 0.983 64 E CA 1.024 57.395 56.400 -0.047 0.000 0.818 64 E CB 0.134 29.800 29.700 -0.057 0.000 0.758 64 E HN 0.211 nan 8.360 nan 0.000 0.467 65 Q N 0.439 120.193 119.800 -0.076 0.000 2.096 65 Q HA -0.165 4.177 4.340 0.004 0.000 0.204 65 Q C 2.037 178.009 176.000 -0.047 0.000 0.982 65 Q CA 1.912 57.663 55.803 -0.087 0.000 0.850 65 Q CB -0.476 28.181 28.738 -0.134 0.000 0.901 65 Q HN 0.359 nan 8.270 nan 0.000 0.422 66 A N 0.967 123.768 122.820 -0.031 0.000 1.908 66 A HA -0.254 4.068 4.320 0.004 0.000 0.218 66 A C 1.688 179.269 177.584 -0.005 0.000 1.181 66 A CA 1.920 53.950 52.037 -0.012 0.000 0.627 66 A CB -0.689 18.307 19.000 -0.007 0.000 0.818 66 A HN 0.289 nan 8.150 nan 0.000 0.445 67 D N -0.032 120.363 120.400 -0.009 0.000 2.097 67 D HA -0.113 4.530 4.640 0.004 0.000 0.195 67 D C 1.890 178.196 176.300 0.011 0.000 0.989 67 D CA 1.105 55.106 54.000 0.002 0.000 0.827 67 D CB -0.361 40.436 40.800 -0.005 0.000 0.966 67 D HN 0.522 nan 8.370 nan 0.000 0.456 68 I N 0.369 120.931 120.570 -0.012 0.000 2.076 68 I HA -0.334 3.838 4.170 0.004 0.000 0.237 68 I C 2.687 178.830 176.117 0.043 0.000 1.059 68 I CA 0.840 62.133 61.300 -0.012 0.000 1.317 68 I CB -0.394 37.564 38.000 -0.069 0.000 1.037 68 I HN 0.120 nan 8.210 nan 0.000 0.398 69 C N 1.052 120.368 119.300 0.027 0.000 2.392 69 C HA -0.249 4.213 4.460 0.004 0.000 0.276 69 C C 2.727 177.763 174.990 0.076 0.000 1.212 69 C CA 1.648 60.695 59.018 0.047 0.000 1.791 69 C CB -1.208 26.547 27.740 0.025 0.000 2.063 69 C HN 0.467 nan 8.230 nan 0.000 0.481 70 E N -0.311 119.928 120.200 0.066 0.000 2.051 70 E HA -0.156 4.197 4.350 0.004 0.000 0.192 70 E C 2.279 178.955 176.600 0.126 0.000 0.991 70 E CA 1.642 58.096 56.400 0.090 0.000 0.799 70 E CB -0.116 29.622 29.700 0.063 0.000 0.748 70 E HN 0.672 nan 8.360 nan 0.000 0.449 71 S N 0.715 116.481 115.700 0.110 0.000 2.481 71 S HA -0.095 4.377 4.470 0.004 0.000 0.231 71 S C 1.708 176.260 174.600 -0.080 0.000 0.996 71 S CA 0.284 58.538 58.200 0.091 0.000 0.942 71 S CB 0.017 63.345 63.200 0.213 0.000 0.768 71 S HN 0.134 nan 8.310 nan 0.000 0.520 72 L N 1.046 122.287 121.223 0.030 0.000 2.162 72 L HA 0.122 4.464 4.340 0.004 0.000 0.205 72 L C 2.026 178.921 176.870 0.042 0.000 1.086 72 L CA 1.676 56.496 54.840 -0.033 0.000 0.778 72 L CB -0.615 41.483 42.059 0.065 0.000 0.928 72 L HN 0.295 nan 8.230 nan 0.000 0.446 73 H N -0.902 118.176 119.070 0.013 0.000 2.428 73 H HA -0.091 4.467 4.556 0.004 0.000 0.296 73 H C 1.686 177.046 175.328 0.054 0.000 1.062 73 H CA 1.786 57.850 56.048 0.026 0.000 1.350 73 H CB 0.062 29.834 29.762 0.016 0.000 1.403 73 H HN 0.328 nan 8.280 nan 0.000 0.533 74 D N -0.468 119.955 120.400 0.039 0.000 2.117 74 D HA -0.125 4.517 4.640 0.004 0.000 0.197 74 D C 1.846 178.169 176.300 0.037 0.000 0.987 74 D CA 1.302 55.316 54.000 0.023 0.000 0.829 74 D CB -0.281 40.601 40.800 0.136 0.000 0.961 74 D HN 0.543 nan 8.370 nan 0.000 0.460 75 H N 0.470 119.459 119.070 -0.135 0.000 2.326 75 H HA 0.138 4.696 4.556 0.004 0.000 0.301 75 H C 2.014 177.284 175.328 -0.096 0.000 1.081 75 H CA 1.206 57.177 56.048 -0.127 0.000 1.334 75 H CB -0.584 29.075 29.762 -0.170 0.000 1.385 75 H HN 0.094 nan 8.280 nan 0.000 0.504 76 A N 0.448 123.295 122.820 0.044 0.000 1.978 76 A HA -0.227 4.095 4.320 0.004 0.000 0.220 76 A C 2.059 179.622 177.584 -0.036 0.000 1.170 76 A CA 2.099 54.141 52.037 0.008 0.000 0.636 76 A CB -0.487 18.514 19.000 0.002 0.000 0.810 76 A HN 0.478 nan 8.150 nan 0.000 0.448 77 D N -0.940 119.369 120.400 -0.152 0.000 2.137 77 D HA -0.132 4.511 4.640 0.004 0.000 0.202 77 D C 1.964 178.252 176.300 -0.019 0.000 0.970 77 D CA 1.340 55.265 54.000 -0.125 0.000 0.837 77 D CB -0.197 40.430 40.800 -0.288 0.000 0.981 77 D HN 0.555 nan 8.370 nan 0.000 0.475 78 E N -0.549 119.615 120.200 -0.060 0.000 2.058 78 E HA -0.192 4.161 4.350 0.004 0.000 0.194 78 E C 2.126 178.689 176.600 -0.062 0.000 0.997 78 E CA 0.685 57.041 56.400 -0.073 0.000 0.801 78 E CB -0.173 29.451 29.700 -0.128 0.000 0.746 78 E HN 0.247 nan 8.360 nan 0.000 0.450 79 L N 0.642 121.845 121.223 -0.033 0.000 2.013 79 L HA -0.235 4.108 4.340 0.004 0.000 0.212 79 L C 2.307 179.156 176.870 -0.035 0.000 1.073 79 L CA 2.064 56.891 54.840 -0.022 0.000 0.753 79 L CB -1.064 41.011 42.059 0.026 0.000 0.890 79 L HN 0.289 nan 8.230 nan 0.000 0.432 80 Y N 0.200 120.442 120.300 -0.097 0.000 2.145 80 Y HA -0.232 4.321 4.550 0.004 0.000 0.286 80 Y C 2.639 178.457 175.900 -0.136 0.000 1.145 80 Y CA 1.743 59.777 58.100 -0.110 0.000 1.148 80 Y CB -0.267 38.148 38.460 -0.076 0.000 0.981 80 Y HN 0.132 nan 8.280 nan 0.000 0.507 81 R N -0.346 120.030 120.500 -0.206 0.000 2.096 81 R HA -0.193 4.150 4.340 0.004 0.000 0.240 81 R C 2.643 178.764 176.300 -0.298 0.000 1.139 81 R CA 1.508 57.450 56.100 -0.263 0.000 0.952 81 R CB -1.285 28.955 30.300 -0.099 0.000 0.854 81 R HN 0.356 nan 8.270 nan 0.000 0.436 82 S N 0.079 115.640 115.700 -0.231 0.000 2.368 82 S HA -0.123 4.349 4.470 0.004 0.000 0.224 82 S C 2.191 176.595 174.600 -0.327 0.000 1.029 82 S CA 1.166 59.240 58.200 -0.210 0.000 0.988 82 S CB -0.188 62.930 63.200 -0.137 0.000 0.838 82 S HN 0.426 nan 8.310 nan 0.000 0.462 83 C N 0.889 119.897 119.300 -0.487 0.000 2.425 83 C HA 0.095 4.557 4.460 0.004 0.000 0.277 83 C C 2.395 176.861 174.990 -0.872 0.000 1.280 83 C CA 0.408 58.856 59.018 -0.950 0.000 1.744 83 C CB -1.369 25.807 27.740 -0.941 0.000 1.989 83 C HN 0.582 nan 8.230 nan 0.000 0.491 84 L N 0.326 121.149 121.223 -0.667 0.000 2.551 84 L HA -0.015 4.327 4.340 0.004 0.000 0.228 84 L C 2.259 178.958 176.870 -0.284 0.000 1.153 84 L CA 0.958 55.498 54.840 -0.499 0.000 0.851 84 L CB -0.212 41.468 42.059 -0.633 0.000 0.959 84 L HN 0.369 nan 8.230 nan 0.000 0.451 85 A N -1.182 121.487 122.820 -0.252 0.000 2.288 85 A HA 0.146 4.468 4.320 0.004 0.000 0.216 85 A C 1.837 179.384 177.584 -0.062 0.000 1.199 85 A CA -0.136 51.822 52.037 -0.132 0.000 0.891 85 A CB 0.172 19.101 19.000 -0.118 0.000 0.923 85 A HN 0.266 nan 8.150 nan 0.000 0.500 86 R N -1.465 119.010 120.500 -0.042 0.000 2.487 86 R HA 0.320 4.662 4.340 0.004 0.000 0.272 86 R C -0.633 175.843 176.300 0.293 0.000 0.928 86 R CA -0.220 55.939 56.100 0.097 0.000 1.077 86 R CB 0.119 30.484 30.300 0.109 0.000 1.265 86 R HN 0.474 nan 8.270 nan 0.000 0.537 87 F N 0.658 120.581 119.950 -0.044 0.000 2.399 87 F HA 0.251 4.780 4.527 0.004 0.000 0.342 87 F C 1.823 177.608 175.800 -0.024 0.000 1.106 87 F CA -0.761 57.220 58.000 -0.031 0.000 1.196 87 F CB 1.108 40.089 39.000 -0.031 0.000 1.163 87 F HN 0.000 nan 8.300 nan 0.000 0.547 88 G N 1.316 110.179 108.800 0.104 0.000 2.913 88 G HA2 0.327 4.290 3.960 0.004 0.000 0.145 88 G HA3 0.327 4.290 3.960 0.004 0.000 0.145 88 G C 0.503 175.439 174.900 0.060 0.000 1.801 88 G CA 0.191 45.318 45.100 0.045 0.000 1.033 88 G HN 0.860 nan 8.290 nan 0.000 0.495 89 G N -0.455 108.360 108.800 0.026 0.000 4.988 89 G HA2 0.480 4.443 3.960 0.004 0.000 0.227 89 G HA3 0.480 4.443 3.960 0.004 0.000 0.227 89 G C 0.019 174.929 174.900 0.017 0.000 0.955 89 G CA 0.825 45.946 45.100 0.035 0.000 0.784 89 G HN 0.914 nan 8.290 nan 0.000 0.537 90 S N -0.842 114.857 115.700 -0.003 0.000 2.722 90 S HA 0.589 5.061 4.470 0.004 0.000 0.292 90 S C 1.222 175.821 174.600 -0.002 0.000 1.135 90 S CA -0.551 57.642 58.200 -0.013 0.000 1.003 90 S CB 2.538 65.714 63.200 -0.039 0.000 1.067 90 S HN -0.050 nan 8.310 nan 0.000 0.546 91 K N 0.751 121.149 120.400 -0.003 0.000 2.001 91 K HA -0.130 4.193 4.320 0.004 0.000 0.214 91 K C 2.300 178.901 176.600 0.003 0.000 1.050 91 K CA 2.073 58.364 56.287 0.005 0.000 0.934 91 K CB -0.867 31.632 32.500 -0.000 0.000 0.718 91 K HN 0.698 nan 8.250 nan 0.000 0.443 92 Q N 0.533 120.321 119.800 -0.020 0.000 2.096 92 Q HA -0.193 4.150 4.340 0.004 0.000 0.208 92 Q C 2.033 178.013 176.000 -0.033 0.000 0.993 92 Q CA 2.136 57.920 55.803 -0.033 0.000 0.862 92 Q CB -0.245 28.455 28.738 -0.063 0.000 0.915 92 Q HN 0.457 nan 8.270 nan 0.000 0.416 93 E N 0.015 120.173 120.200 -0.069 0.000 2.106 93 E HA -0.139 4.213 4.350 0.004 0.000 0.192 93 E C 1.843 178.541 176.600 0.162 0.000 0.984 93 E CA 0.671 57.032 56.400 -0.065 0.000 0.806 93 E CB 0.038 29.630 29.700 -0.180 0.000 0.750 93 E HN 0.152 nan 8.360 nan 0.000 0.458 94 K N 0.329 120.794 120.400 0.108 0.000 2.063 94 K HA -0.112 4.210 4.320 0.004 0.000 0.208 94 K C 2.242 178.917 176.600 0.125 0.000 1.048 94 K CA 1.288 57.648 56.287 0.122 0.000 0.928 94 K CB -0.746 31.799 32.500 0.075 0.000 0.713 94 K HN 0.116 nan 8.250 nan 0.000 0.442 95 T N 1.355 115.965 114.554 0.093 0.000 2.674 95 T HA -0.115 4.237 4.350 0.004 0.000 0.265 95 T C 1.937 176.709 174.700 0.120 0.000 1.039 95 T CA 1.669 63.818 62.100 0.082 0.000 1.150 95 T CB -0.315 68.581 68.868 0.046 0.000 0.864 95 T HN 0.358 nan 8.240 nan 0.000 0.427 96 A N 0.608 123.520 122.820 0.155 0.000 2.084 96 A HA -0.039 4.284 4.320 0.004 0.000 0.221 96 A C 2.212 179.943 177.584 0.245 0.000 1.161 96 A CA 1.246 53.410 52.037 0.212 0.000 0.653 96 A CB -0.697 18.476 19.000 0.288 0.000 0.802 96 A HN 0.444 nan 8.150 nan 0.000 0.457 97 L N 0.462 121.836 121.223 0.251 0.000 2.102 97 L HA -0.102 4.240 4.340 0.004 0.000 0.202 97 L C 2.153 179.151 176.870 0.214 0.000 1.076 97 L CA 2.076 57.027 54.840 0.185 0.000 0.761 97 L CB -0.469 41.687 42.059 0.161 0.000 0.921 97 L HN 0.618 nan 8.230 nan 0.000 0.444 98 N N -0.985 117.822 118.700 0.178 0.000 2.309 98 N HA -0.253 4.490 4.740 0.004 0.000 0.182 98 N C 1.785 177.404 175.510 0.181 0.000 1.018 98 N CA 1.757 54.904 53.050 0.163 0.000 0.876 98 N CB -0.634 37.923 38.487 0.117 0.000 0.972 98 N HN 0.384 nan 8.380 nan 0.000 0.434 99 M N -0.136 119.563 119.600 0.164 0.000 2.200 99 M HA 0.108 4.591 4.480 0.004 0.000 0.265 99 M C 1.998 178.443 176.300 0.241 0.000 1.066 99 M CA 1.268 56.678 55.300 0.182 0.000 1.127 99 M CB -0.073 32.596 32.600 0.115 0.000 1.379 99 M HN 0.372 nan 8.290 nan 0.000 0.420 100 A N 0.599 123.542 122.820 0.204 0.000 1.902 100 A HA -0.233 4.089 4.320 0.004 0.000 0.217 100 A C 2.118 179.802 177.584 0.166 0.000 1.181 100 A CA 2.034 54.190 52.037 0.198 0.000 0.623 100 A CB -0.753 18.373 19.000 0.211 0.000 0.818 100 A HN 0.623 nan 8.150 nan 0.000 0.443 101 R N -1.677 118.901 120.500 0.131 0.000 2.075 101 R HA -0.108 4.234 4.340 0.004 0.000 0.232 101 R C 1.985 178.276 176.300 -0.015 0.000 1.126 101 R CA 1.641 57.654 56.100 -0.145 0.000 0.963 101 R CB -0.508 29.682 30.300 -0.183 0.000 0.858 101 R HN 0.466 nan 8.270 nan 0.000 0.435 102 F N 1.197 121.143 119.950 -0.007 0.000 2.095 102 F HA -0.250 4.279 4.527 0.003 0.000 0.298 102 F C 1.838 177.673 175.800 0.058 0.000 1.104 102 F CA 1.414 59.433 58.000 0.031 0.000 1.232 102 F CB -0.083 38.961 39.000 0.073 0.000 0.987 102 F HN -0.004 nan 8.300 nan 0.000 0.475 103 I N 0.707 121.350 120.570 0.120 0.000 2.163 103 I HA -0.294 3.878 4.170 0.004 0.000 0.243 103 I C 2.562 178.658 176.117 -0.035 0.000 1.085 103 I CA 1.591 62.922 61.300 0.051 0.000 1.347 103 I CB -1.484 36.603 38.000 0.145 0.000 1.044 103 I HN 0.216 nan 8.210 nan 0.000 0.408 104 R N 0.649 121.130 120.500 -0.031 0.000 2.103 104 R HA -0.186 4.157 4.340 0.004 0.000 0.242 104 R C 2.485 178.779 176.300 -0.010 0.000 1.142 104 R CA 2.206 58.286 56.100 -0.034 0.000 0.960 104 R CB -0.022 30.199 30.300 -0.131 0.000 0.858 104 R HN 0.269 nan 8.270 nan 0.000 0.439 105 S N 0.121 115.747 115.700 -0.123 0.000 2.355 105 S HA -0.143 4.330 4.470 0.004 0.000 0.222 105 S C 1.762 176.255 174.600 -0.178 0.000 1.031 105 S CA 1.101 59.212 58.200 -0.148 0.000 0.993 105 S CB -0.218 62.858 63.200 -0.206 0.000 0.859 105 S HN 0.298 nan 8.310 nan 0.000 0.453 106 Q N 0.951 120.575 119.800 -0.293 0.000 2.170 106 Q HA -0.083 4.260 4.340 0.004 0.000 0.203 106 Q C 2.281 178.240 176.000 -0.068 0.000 0.976 106 Q CA 1.815 57.479 55.803 -0.232 0.000 0.858 106 Q CB -0.720 27.846 28.738 -0.286 0.000 0.907 106 Q HN 0.774 nan 8.270 nan 0.000 0.433 107 T N -2.198 112.353 114.554 -0.005 0.000 3.023 107 T HA -0.044 4.308 4.350 0.004 0.000 0.266 107 T C 1.572 176.287 174.700 0.024 0.000 1.093 107 T CA 0.610 62.749 62.100 0.065 0.000 1.129 107 T CB -0.121 68.838 68.868 0.151 0.000 0.899 107 T HN 0.154 nan 8.240 nan 0.000 0.491 108 L N 2.803 124.011 121.223 -0.024 0.000 2.023 108 L HA 0.047 4.390 4.340 0.004 0.000 0.205 108 L C 2.675 179.466 176.870 -0.132 0.000 1.073 108 L CA 2.339 57.070 54.840 -0.183 0.000 0.745 108 L CB -1.321 40.648 42.059 -0.150 0.000 0.900 108 L HN 0.462 nan 8.230 nan 0.000 0.435 109 T N -2.191 112.308 114.554 -0.093 0.000 2.915 109 T HA -0.177 4.176 4.350 0.004 0.000 0.269 109 T C 1.888 176.559 174.700 -0.049 0.000 1.071 109 T CA 1.226 63.282 62.100 -0.073 0.000 1.132 109 T CB -0.727 68.096 68.868 -0.075 0.000 0.878 109 T HN 0.239 nan 8.240 nan 0.000 0.479 110 L N 0.891 122.094 121.223 -0.033 0.000 1.994 110 L HA 0.161 4.504 4.340 0.004 0.000 0.208 110 L C 2.320 179.187 176.870 -0.005 0.000 1.071 110 L CA 1.432 56.273 54.840 0.001 0.000 0.745 110 L CB -1.203 40.873 42.059 0.028 0.000 0.892 110 L HN 0.262 nan 8.230 nan 0.000 0.431 111 L N -0.281 120.924 121.223 -0.030 0.000 2.043 111 L HA -0.256 4.087 4.340 0.004 0.000 0.212 111 L C 2.390 179.236 176.870 -0.041 0.000 1.075 111 L CA 1.920 56.735 54.840 -0.041 0.000 0.752 111 L CB -0.553 41.449 42.059 -0.094 0.000 0.891 111 L HN 0.399 nan 8.230 nan 0.000 0.432 112 E N -0.541 119.627 120.200 -0.055 0.000 2.017 112 E HA -0.239 4.113 4.350 0.004 0.000 0.193 112 E C 2.132 178.719 176.600 -0.021 0.000 0.997 112 E CA 1.729 58.102 56.400 -0.044 0.000 0.804 112 E CB -0.125 29.544 29.700 -0.051 0.000 0.757 112 E HN 0.420 nan 8.360 nan 0.000 0.448 113 K N 0.295 120.687 120.400 -0.014 0.000 2.211 113 K HA -0.141 4.182 4.320 0.004 0.000 0.204 113 K C 2.120 178.734 176.600 0.023 0.000 1.047 113 K CA 0.763 57.050 56.287 0.001 0.000 0.935 113 K CB -0.076 32.427 32.500 0.004 0.000 0.728 113 K HN 0.209 nan 8.250 nan 0.000 0.452 114 L N 0.868 122.108 121.223 0.028 0.000 2.095 114 L HA -0.127 4.216 4.340 0.004 0.000 0.204 114 L C 2.053 178.939 176.870 0.027 0.000 1.080 114 L CA 0.782 55.650 54.840 0.046 0.000 0.759 114 L CB -0.382 41.697 42.059 0.034 0.000 0.914 114 L HN 0.225 nan 8.230 nan 0.000 0.439 115 N N 0.350 119.054 118.700 0.007 0.000 2.106 115 N HA -0.182 4.560 4.740 0.004 0.000 0.188 115 N C 1.615 177.126 175.510 0.002 0.000 1.029 115 N CA 1.205 54.256 53.050 0.000 0.000 0.848 115 N CB -0.083 38.398 38.487 -0.012 0.000 1.007 115 N HN 0.218 nan 8.380 nan 0.000 0.423 116 E N 0.505 120.705 120.200 -0.001 0.000 2.463 116 E HA 0.012 4.365 4.350 0.004 0.000 0.201 116 E C 1.570 178.172 176.600 0.003 0.000 1.045 116 E CA 0.254 56.653 56.400 -0.003 0.000 0.872 116 E CB -0.068 29.627 29.700 -0.009 0.000 0.797 116 E HN 0.385 nan 8.360 nan 0.000 0.538 117 L N -1.333 119.900 121.223 0.017 0.000 2.515 117 L HA 0.244 4.586 4.340 0.004 0.000 0.223 117 L C 1.926 178.817 176.870 0.035 0.000 1.079 117 L CA 0.482 55.340 54.840 0.030 0.000 0.857 117 L CB 0.055 42.153 42.059 0.065 0.000 1.050 117 L HN 0.089 nan 8.230 nan 0.000 0.476 118 A N -0.161 122.675 122.820 0.027 0.000 2.067 118 A HA -0.065 4.258 4.320 0.004 0.000 0.217 118 A C 1.617 179.207 177.584 0.011 0.000 1.156 118 A CA 0.819 52.868 52.037 0.020 0.000 0.683 118 A CB -0.117 18.890 19.000 0.012 0.000 0.808 118 A HN 0.185 nan 8.150 nan 0.000 0.455 119 K N 0.318 120.723 120.400 0.007 0.000 2.994 119 K HA 0.397 4.719 4.320 0.004 0.000 0.231 119 K C 0.495 177.096 176.600 0.002 0.000 1.174 119 K CA 0.346 56.635 56.287 0.003 0.000 1.221 119 K CB -0.270 32.229 32.500 -0.001 0.000 1.166 119 K HN 0.594 nan 8.250 nan 0.000 0.453 120 G N 0.000 108.803 108.800 0.005 0.000 5.446 120 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 120 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 120 G CA 0.000 45.102 45.100 0.003 0.000 0.502 120 G HN 0.000 nan 8.290 nan 0.000 0.925