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 3k6e_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXIAKEFE TFLLGQEETF LTPAKNLAVL IDTHNADHAT LLLSQXTYTR DATA SEQUENCE VPVVTDXKQF VGTIGLRDIX AYQXEHDLSQ EIXADTDIVH XTKTDVAVVS DATA SEQUENCE PDFTITEVLH KLVDESFLPV VDAEGIFQGI ITRKSILKAV NALLHD 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 0.000 174.603 174.600 0.005 0.000 1.055 -2 S CA 0.000 58.203 58.200 0.006 0.000 1.107 -2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 -1 N N 2.415 121.119 118.700 0.006 0.000 2.918 -1 N HA 0.753 5.493 4.740 -0.000 0.000 0.270 -1 N C -0.345 175.176 175.510 0.017 0.000 1.536 -1 N CA 0.008 53.062 53.050 0.007 0.000 0.877 -1 N CB 0.804 39.289 38.487 -0.003 0.000 1.190 -1 N HN 0.816 nan 8.380 nan 0.000 0.492 3 A N 0.933 123.810 122.820 0.096 0.000 1.978 3 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 3 A C 2.256 179.947 177.584 0.178 0.000 1.170 3 A CA 2.263 54.393 52.037 0.156 0.000 0.636 3 A CB -0.536 18.531 19.000 0.112 0.000 0.810 3 A HN 0.440 nan 8.150 nan 0.000 0.448 4 K N -0.306 120.168 120.400 0.124 0.000 2.021 4 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 4 K C 1.876 178.556 176.600 0.134 0.000 1.047 4 K CA 1.388 57.740 56.287 0.107 0.000 0.943 4 K CB -0.178 32.365 32.500 0.072 0.000 0.725 4 K HN 0.586 nan 8.250 nan 0.000 0.439 5 E N -0.041 120.242 120.200 0.139 0.000 2.171 5 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 5 E C 1.791 178.549 176.600 0.264 0.000 0.997 5 E CA 1.339 57.835 56.400 0.161 0.000 0.810 5 E CB -0.202 29.569 29.700 0.118 0.000 0.738 5 E HN 0.245 nan 8.360 nan 0.000 0.467 6 F N 1.826 121.836 119.950 0.101 0.000 2.084 6 F HA -0.125 4.402 4.527 -0.000 0.000 0.296 6 F C 2.220 178.137 175.800 0.195 0.000 1.111 6 F CA 1.651 59.737 58.000 0.143 0.000 1.224 6 F CB -0.377 38.681 39.000 0.097 0.000 0.991 6 F HN -0.081 nan 8.300 nan 0.000 0.471 7 E N -0.445 119.802 120.200 0.078 0.000 2.049 7 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 7 E C 2.136 178.736 176.600 -0.001 0.000 1.007 7 E CA 2.580 58.959 56.400 -0.036 0.000 0.809 7 E CB -0.245 29.475 29.700 0.033 0.000 0.749 7 E HN 0.566 nan 8.360 nan 0.000 0.450 8 T N -0.478 114.115 114.554 0.066 0.000 2.635 8 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 8 T C 1.777 176.512 174.700 0.057 0.000 1.040 8 T CA 1.485 63.617 62.100 0.053 0.000 1.156 8 T CB -0.968 67.946 68.868 0.076 0.000 0.863 8 T HN 0.278 nan 8.240 nan 0.000 0.430 9 F N 2.152 122.107 119.950 0.008 0.000 2.120 9 F HA -0.033 4.494 4.527 -0.000 0.000 0.300 9 F C 2.105 177.888 175.800 -0.028 0.000 1.095 9 F CA 1.133 59.143 58.000 0.017 0.000 1.249 9 F CB -0.511 38.544 39.000 0.091 0.000 0.995 9 F HN 0.084 nan 8.300 nan 0.000 0.480 10 L N -0.668 120.510 121.223 -0.075 0.000 2.046 10 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 10 L C 2.410 179.160 176.870 -0.200 0.000 1.077 10 L CA 0.909 55.670 54.840 -0.130 0.000 0.747 10 L CB -0.733 41.242 42.059 -0.141 0.000 0.896 10 L HN 0.176 nan 8.230 nan 0.000 0.432 11 L N 0.007 121.134 121.223 -0.160 0.000 2.129 11 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 11 L C 2.489 179.198 176.870 -0.268 0.000 1.087 11 L CA 1.836 56.569 54.840 -0.178 0.000 0.757 11 L CB -1.125 40.866 42.059 -0.113 0.000 0.896 11 L HN 0.249 nan 8.230 nan 0.000 0.434 12 G N -1.943 106.667 108.800 -0.316 0.000 2.470 12 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 12 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 12 G C 1.542 176.192 174.900 -0.417 0.000 1.121 12 G CA 0.536 45.421 45.100 -0.358 0.000 0.766 12 G HN 0.368 nan 8.290 nan 0.000 0.553 13 Q N -0.753 118.729 119.800 -0.529 0.000 2.317 13 Q HA 0.247 4.586 4.340 -0.000 0.000 0.220 13 Q C 1.987 177.373 176.000 -1.024 0.000 0.873 13 Q CA -0.076 55.357 55.803 -0.617 0.000 0.936 13 Q CB 0.243 28.702 28.738 -0.465 0.000 1.105 13 Q HN 0.530 nan 8.270 nan 0.000 0.520 14 E N 1.140 120.762 120.200 -0.964 0.000 2.172 14 E HA -0.346 4.003 4.350 -0.000 0.000 0.213 14 E C 1.060 177.390 176.600 -0.450 0.000 1.051 14 E CA 1.754 57.682 56.400 -0.787 0.000 0.860 14 E CB 0.211 29.714 29.700 -0.329 0.000 0.755 14 E HN 0.484 nan 8.360 nan 0.000 0.462 15 E N -0.796 119.200 120.200 -0.340 0.000 2.031 15 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 15 E C 2.005 178.549 176.600 -0.092 0.000 0.994 15 E CA 1.646 57.949 56.400 -0.162 0.000 0.800 15 E CB -0.290 29.319 29.700 -0.152 0.000 0.752 15 E HN 0.352 nan 8.360 nan 0.000 0.447 16 T N -0.945 113.506 114.554 -0.172 0.000 3.439 16 T HA 0.019 4.369 4.350 -0.000 0.000 0.251 16 T C 0.958 175.731 174.700 0.122 0.000 1.108 16 T CA -0.008 62.065 62.100 -0.045 0.000 0.982 16 T CB -0.357 68.481 68.868 -0.050 0.000 1.024 16 T HN -0.077 nan 8.240 nan 0.000 0.573 17 F N 0.447 120.420 119.950 0.039 0.000 2.387 17 F HA 0.434 4.961 4.527 -0.000 0.000 0.294 17 F C 1.027 176.793 175.800 -0.056 0.000 1.093 17 F CA -1.451 56.545 58.000 -0.006 0.000 1.420 17 F CB -0.548 38.449 39.000 -0.005 0.000 1.086 17 F HN 0.266 nan 8.300 nan 0.000 0.531 18 L N 0.834 122.164 121.223 0.177 0.000 2.360 18 L HA 0.254 4.594 4.340 -0.000 0.000 0.276 18 L C 0.078 176.952 176.870 0.007 0.000 1.121 18 L CA 0.352 55.220 54.840 0.046 0.000 0.845 18 L CB 0.572 42.684 42.059 0.089 0.000 1.143 18 L HN -0.103 nan 8.230 nan 0.000 0.452 19 T N 7.276 121.801 114.554 -0.048 0.000 2.733 19 T HA 0.409 4.759 4.350 -0.000 0.000 0.294 19 T C -2.464 172.192 174.700 -0.073 0.000 0.956 19 T CA -1.011 61.054 62.100 -0.057 0.000 0.987 19 T CB 0.943 69.753 68.868 -0.096 0.000 0.920 19 T HN 0.441 nan 8.240 nan 0.000 0.470 20 P HA 0.308 nan 4.420 nan 0.000 0.279 20 P C 0.619 177.903 177.300 -0.026 0.000 1.239 20 P CA -0.464 62.599 63.100 -0.061 0.000 0.789 20 P CB 0.635 32.318 31.700 -0.029 0.000 0.933 21 A N 3.645 126.436 122.820 -0.048 0.000 1.927 21 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 21 A C 1.897 179.560 177.584 0.132 0.000 1.185 21 A CA 1.769 53.904 52.037 0.163 0.000 0.639 21 A CB -1.091 18.017 19.000 0.179 0.000 0.820 21 A HN 0.426 nan 8.150 nan 0.000 0.451 22 K N -0.004 120.434 120.400 0.063 0.000 2.020 22 K HA -0.126 4.194 4.320 -0.000 0.000 0.212 22 K C 0.296 176.927 176.600 0.052 0.000 1.050 22 K CA 1.034 57.352 56.287 0.053 0.000 0.929 22 K CB -0.728 31.789 32.500 0.029 0.000 0.714 22 K HN 0.432 nan 8.250 nan 0.000 0.443 23 N N 0.267 118.992 118.700 0.042 0.000 2.546 23 N HA 0.320 5.060 4.740 -0.000 0.000 0.238 23 N C -1.431 174.107 175.510 0.047 0.000 0.984 23 N CA -0.299 52.777 53.050 0.042 0.000 0.935 23 N CB 0.334 38.840 38.487 0.032 0.000 1.122 23 N HN 0.068 nan 8.380 nan 0.000 0.510 24 L N 1.718 122.976 121.223 0.058 0.000 4.768 24 L HA 0.309 4.649 4.340 -0.000 0.000 0.254 24 L C -1.433 175.471 176.870 0.057 0.000 1.073 24 L CA -0.403 54.471 54.840 0.056 0.000 1.079 24 L CB 0.221 42.313 42.059 0.055 0.000 1.842 24 L HN 0.420 nan 8.230 nan 0.000 0.495 25 A N 4.144 126.997 122.820 0.054 0.000 2.409 25 A HA 0.707 5.027 4.320 -0.000 0.000 0.267 25 A C -0.005 177.580 177.584 0.001 0.000 1.127 25 A CA 0.371 52.431 52.037 0.039 0.000 0.795 25 A CB 0.562 19.594 19.000 0.052 0.000 1.061 25 A HN 1.629 nan 8.150 nan 0.000 0.502 26 V N 1.191 121.093 119.914 -0.021 0.000 3.145 26 V HA 0.873 4.993 4.120 -0.000 0.000 0.311 26 V C -0.459 175.613 176.094 -0.038 0.000 1.238 26 V CA -1.030 61.223 62.300 -0.078 0.000 1.066 26 V CB 1.428 33.143 31.823 -0.180 0.000 1.144 26 V HN 0.744 nan 8.190 nan 0.000 0.465 27 L N 0.950 122.134 121.223 -0.064 0.000 2.333 27 L HA 0.633 4.973 4.340 -0.000 0.000 0.263 27 L C -1.006 175.822 176.870 -0.070 0.000 1.014 27 L CA -0.895 53.934 54.840 -0.019 0.000 0.820 27 L CB 2.164 44.222 42.059 -0.001 0.000 1.352 27 L HN 0.495 nan 8.230 nan 0.000 0.421 28 I N 0.829 121.364 120.570 -0.059 0.000 2.385 28 I HA 0.117 4.287 4.170 -0.000 0.000 0.294 28 I C 0.762 176.764 176.117 -0.192 0.000 0.988 28 I CA -0.444 60.746 61.300 -0.182 0.000 1.265 28 I CB 1.144 38.918 38.000 -0.377 0.000 1.388 28 I HN 0.696 nan 8.210 nan 0.000 0.480 29 D N 2.967 123.256 120.400 -0.185 0.000 2.351 29 D HA -0.177 4.463 4.640 -0.000 0.000 0.216 29 D C 1.091 177.315 176.300 -0.125 0.000 0.968 29 D CA 1.214 55.122 54.000 -0.153 0.000 0.899 29 D CB -0.201 40.504 40.800 -0.160 0.000 0.907 29 D HN 0.668 nan 8.370 nan 0.000 0.514 30 T N -4.346 110.109 114.554 -0.166 0.000 3.084 30 T HA 0.086 4.436 4.350 -0.000 0.000 0.270 30 T C 0.394 175.068 174.700 -0.042 0.000 1.008 30 T CA -0.628 61.410 62.100 -0.104 0.000 0.900 30 T CB -0.200 68.606 68.868 -0.104 0.000 1.084 30 T HN 0.026 nan 8.240 nan 0.000 0.538 31 H N 3.740 122.796 119.070 -0.023 0.000 2.652 31 H HA 0.376 4.932 4.556 -0.000 0.000 0.349 31 H C 0.614 175.943 175.328 0.002 0.000 1.099 31 H CA -0.853 55.184 56.048 -0.017 0.000 1.417 31 H CB 0.561 30.323 29.762 -0.000 0.000 1.457 31 H HN 0.577 nan 8.280 nan 0.000 0.568 32 N N 0.051 118.834 118.700 0.138 0.000 2.381 32 N HA 0.126 4.866 4.740 -0.000 0.000 0.241 32 N C 0.856 176.418 175.510 0.087 0.000 1.279 32 N CA 0.205 53.301 53.050 0.078 0.000 0.896 32 N CB 0.777 39.292 38.487 0.047 0.000 1.118 32 N HN 0.503 nan 8.380 nan 0.000 0.438 33 A N 0.474 123.317 122.820 0.038 0.000 1.968 33 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 33 A C 1.744 179.353 177.584 0.042 0.000 1.169 33 A CA 1.480 53.528 52.037 0.018 0.000 0.638 33 A CB -0.886 18.092 19.000 -0.037 0.000 0.812 33 A HN 0.888 nan 8.150 nan 0.000 0.446 34 D N -0.795 119.639 120.400 0.057 0.000 2.084 34 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 34 D C 1.752 178.089 176.300 0.061 0.000 0.990 34 D CA 1.792 55.825 54.000 0.055 0.000 0.826 34 D CB -0.357 40.477 40.800 0.057 0.000 0.971 34 D HN 0.639 nan 8.370 nan 0.000 0.453 35 H N -0.474 118.591 119.070 -0.008 0.000 2.387 35 H HA 0.086 4.642 4.556 -0.000 0.000 0.299 35 H C 1.788 177.110 175.328 -0.009 0.000 1.090 35 H CA 2.057 58.094 56.048 -0.018 0.000 1.332 35 H CB -0.226 29.511 29.762 -0.041 0.000 1.386 35 H HN 0.143 nan 8.280 nan 0.000 0.516 36 A N -0.640 122.202 122.820 0.036 0.000 2.015 36 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 36 A C 2.395 179.940 177.584 -0.064 0.000 1.163 36 A CA 1.749 53.774 52.037 -0.020 0.000 0.646 36 A CB -0.857 18.169 19.000 0.044 0.000 0.806 36 A HN 0.564 nan 8.150 nan 0.000 0.448 37 T N 0.297 114.826 114.554 -0.041 0.000 2.746 37 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 37 T C 1.801 176.461 174.700 -0.066 0.000 1.039 37 T CA 1.525 63.606 62.100 -0.032 0.000 1.142 37 T CB -0.395 68.469 68.868 -0.007 0.000 0.866 37 T HN 0.360 nan 8.240 nan 0.000 0.444 38 L N 0.441 121.595 121.223 -0.114 0.000 2.127 38 L HA 0.010 4.350 4.340 -0.000 0.000 0.211 38 L C 1.891 178.660 176.870 -0.167 0.000 1.089 38 L CA 1.550 56.303 54.840 -0.145 0.000 0.757 38 L CB -0.657 41.284 42.059 -0.197 0.000 0.899 38 L HN 0.125 nan 8.230 nan 0.000 0.434 39 L N -1.354 119.745 121.223 -0.207 0.000 2.127 39 L HA -0.022 4.318 4.340 -0.000 0.000 0.203 39 L C 2.235 179.059 176.870 -0.076 0.000 1.080 39 L CA 1.321 56.066 54.840 -0.159 0.000 0.768 39 L CB -0.598 41.359 42.059 -0.171 0.000 0.924 39 L HN 0.171 nan 8.230 nan 0.000 0.444 40 L N -0.830 120.361 121.223 -0.053 0.000 2.376 40 L HA -0.108 4.232 4.340 -0.000 0.000 0.219 40 L C 2.272 179.130 176.870 -0.020 0.000 1.133 40 L CA 1.013 55.842 54.840 -0.018 0.000 0.816 40 L CB -0.530 41.529 42.059 0.001 0.000 0.933 40 L HN 0.357 nan 8.230 nan 0.000 0.449 41 S N -2.227 113.453 115.700 -0.035 0.000 2.562 41 S HA 0.058 4.528 4.470 -0.000 0.000 0.221 41 S C 0.897 175.475 174.600 -0.037 0.000 0.975 41 S CA -0.127 58.055 58.200 -0.030 0.000 0.918 41 S CB 0.032 63.214 63.200 -0.029 0.000 0.772 41 S HN 0.260 nan 8.310 nan 0.000 0.531 45 Y N 2.531 122.838 120.300 0.012 0.000 2.320 45 Y HA 0.506 5.055 4.550 -0.000 0.000 0.324 45 Y C 2.040 177.968 175.900 0.046 0.000 1.190 45 Y CA -0.272 57.846 58.100 0.030 0.000 1.215 45 Y CB 1.034 39.505 38.460 0.018 0.000 1.221 45 Y HN 0.200 nan 8.280 nan 0.000 0.486 46 T N -0.963 113.741 114.554 0.249 0.000 3.054 46 T HA 0.241 4.591 4.350 -0.000 0.000 0.259 46 T C 0.477 175.273 174.700 0.161 0.000 1.092 46 T CA 0.259 62.451 62.100 0.154 0.000 1.121 46 T CB 0.079 69.019 68.868 0.119 0.000 0.912 46 T HN 0.520 nan 8.240 nan 0.000 0.489 47 R N 0.820 121.468 120.500 0.246 0.000 2.750 47 R HA 0.685 5.025 4.340 -0.000 0.000 0.281 47 R C -1.209 175.306 176.300 0.358 0.000 0.972 47 R CA -0.923 55.342 56.100 0.274 0.000 0.912 47 R CB 2.633 33.095 30.300 0.269 0.000 1.187 47 R HN 0.259 nan 8.270 nan 0.000 0.464 48 V N -0.771 119.294 119.914 0.252 0.000 2.914 48 V HA 0.638 4.758 4.120 -0.000 0.000 0.314 48 V C -2.745 173.445 176.094 0.161 0.000 1.084 48 V CA -3.057 59.333 62.300 0.150 0.000 0.963 48 V CB 2.165 34.018 31.823 0.050 0.000 1.025 48 V HN 0.530 nan 8.190 nan 0.000 0.432 49 P HA 0.276 nan 4.420 nan 0.000 0.268 49 P C -0.671 176.506 177.300 -0.205 0.000 1.205 49 P CA 0.098 63.149 63.100 -0.081 0.000 0.771 49 P CB 0.843 32.218 31.700 -0.543 0.000 0.858 50 V N 4.728 124.479 119.914 -0.272 0.000 2.435 50 V HA 0.519 4.639 4.120 -0.000 0.000 0.290 50 V C 0.127 175.971 176.094 -0.418 0.000 1.030 50 V CA -0.418 61.705 62.300 -0.296 0.000 0.881 50 V CB 1.954 33.631 31.823 -0.245 0.000 0.983 50 V HN 0.334 nan 8.190 nan 0.000 0.445 51 V N 3.991 123.731 119.914 -0.290 0.000 3.012 51 V HA 0.619 4.739 4.120 -0.000 0.000 0.307 51 V C 0.008 176.014 176.094 -0.147 0.000 1.166 51 V CA 0.419 62.585 62.300 -0.223 0.000 0.974 51 V CB 2.676 34.390 31.823 -0.181 0.000 1.040 51 V HN 0.972 nan 8.190 nan 0.000 0.428 52 T N 2.709 117.203 114.554 -0.099 0.000 2.124 52 T HA 0.541 4.891 4.350 -0.000 0.000 0.184 52 T C -0.683 173.990 174.700 -0.045 0.000 0.688 52 T CA 0.541 62.590 62.100 -0.087 0.000 1.680 52 T CB 0.607 69.424 68.868 -0.085 0.000 3.188 52 T HN 0.858 nan 8.240 nan 0.000 0.398 56 Q N 0.477 120.322 119.800 0.077 0.000 2.315 56 Q HA 0.017 4.357 4.340 -0.000 0.000 0.289 56 Q C -0.187 175.891 176.000 0.130 0.000 1.044 56 Q CA 0.457 56.321 55.803 0.102 0.000 0.920 56 Q CB 0.217 28.985 28.738 0.050 0.000 1.214 56 Q HN 0.276 nan 8.270 nan 0.000 0.392 57 F N 2.975 122.978 119.950 0.087 0.000 2.495 57 F HA 0.044 4.571 4.527 -0.000 0.000 0.365 57 F C 0.551 176.372 175.800 0.035 0.000 1.090 57 F CA 0.002 58.059 58.000 0.096 0.000 1.235 57 F CB 0.558 39.669 39.000 0.186 0.000 1.119 57 F HN 0.279 nan 8.300 nan 0.000 0.562 58 V N 4.545 123.924 119.914 -0.891 0.000 2.721 58 V HA 0.524 4.644 4.120 -0.000 0.000 0.236 58 V C 1.107 176.717 176.094 -0.806 0.000 1.116 58 V CA 0.777 62.702 62.300 -0.625 0.000 1.148 58 V CB -0.355 31.230 31.823 -0.397 0.000 0.886 58 V HN 1.066 nan 8.190 nan 0.000 0.490 59 G N -0.128 107.975 108.800 -1.162 0.000 2.356 59 G HA2 0.469 4.429 3.960 -0.000 0.000 0.281 59 G HA3 0.469 4.429 3.960 -0.000 0.000 0.281 59 G C -0.795 173.940 174.900 -0.275 0.000 1.246 59 G CA 0.317 45.090 45.100 -0.546 0.000 0.889 59 G HN 0.466 nan 8.290 nan 0.000 0.486 60 T N -2.107 112.425 114.554 -0.036 0.000 2.907 60 T HA 0.832 5.182 4.350 -0.000 0.000 0.290 60 T C -0.750 173.948 174.700 -0.004 0.000 1.066 60 T CA -0.690 61.433 62.100 0.039 0.000 1.012 60 T CB 2.155 71.074 68.868 0.085 0.000 1.184 60 T HN 1.410 nan 8.240 nan 0.000 0.522 61 I N -0.155 120.433 120.570 0.031 0.000 2.787 61 I HA 0.639 4.809 4.170 -0.000 0.000 0.294 61 I C -0.604 175.541 176.117 0.046 0.000 1.365 61 I CA -0.440 60.869 61.300 0.015 0.000 1.029 61 I CB 1.780 39.771 38.000 -0.015 0.000 1.313 61 I HN 1.130 nan 8.210 nan 0.000 0.431 62 G N 4.875 113.697 108.800 0.037 0.000 2.766 62 G HA2 0.438 4.397 3.960 -0.000 0.000 0.288 62 G HA3 0.438 4.397 3.960 -0.000 0.000 0.288 62 G C 0.267 175.189 174.900 0.036 0.000 1.408 62 G CA -0.662 44.466 45.100 0.048 0.000 0.852 62 G HN 0.632 nan 8.290 nan 0.000 0.487 63 L N -0.460 120.784 121.223 0.035 0.000 2.081 63 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 63 L C 3.147 180.039 176.870 0.036 0.000 1.080 63 L CA 1.298 56.156 54.840 0.031 0.000 0.754 63 L CB -0.234 41.841 42.059 0.025 0.000 0.893 63 L HN 0.580 nan 8.230 nan 0.000 0.433 64 R N 0.030 120.550 120.500 0.034 0.000 2.113 64 R HA -0.215 4.125 4.340 -0.000 0.000 0.244 64 R C 1.962 178.289 176.300 0.044 0.000 1.142 64 R CA 2.166 58.285 56.100 0.033 0.000 0.953 64 R CB -0.240 30.074 30.300 0.025 0.000 0.860 64 R HN 0.405 nan 8.270 nan 0.000 0.438 65 D N 0.001 120.427 120.400 0.044 0.000 2.123 65 D HA -0.039 4.601 4.640 -0.000 0.000 0.200 65 D C 1.148 177.501 176.300 0.089 0.000 0.976 65 D CA 0.816 54.851 54.000 0.058 0.000 0.831 65 D CB -0.055 40.766 40.800 0.034 0.000 0.974 65 D HN 0.208 nan 8.370 nan 0.000 0.469 69 Y N 1.836 122.177 120.300 0.068 0.000 2.114 69 Y HA -0.116 4.434 4.550 -0.000 0.000 0.282 69 Y C 1.458 177.469 175.900 0.185 0.000 1.165 69 Y CA 2.818 61.017 58.100 0.165 0.000 1.148 69 Y CB -0.113 38.433 38.460 0.143 0.000 0.972 69 Y HN 0.565 nan 8.280 nan 0.000 0.504 73 H N 0.737 119.704 119.070 -0.171 0.000 2.755 73 H HA 0.136 4.692 4.556 -0.000 0.000 0.273 73 H C -0.552 174.702 175.328 -0.124 0.000 1.055 73 H CA 0.384 56.318 56.048 -0.191 0.000 1.191 73 H CB 0.712 30.259 29.762 -0.358 0.000 1.536 73 H HN 0.009 nan 8.280 nan 0.000 0.529 74 D N 1.143 121.541 120.400 -0.005 0.000 2.927 74 D HA -0.171 4.469 4.640 -0.000 0.000 0.236 74 D C -1.220 175.086 176.300 0.012 0.000 1.163 74 D CA 0.336 54.335 54.000 -0.000 0.000 0.801 74 D CB -1.066 39.729 40.800 -0.009 0.000 0.975 74 D HN 0.351 nan 8.370 nan 0.000 0.413 75 L N 1.074 122.311 121.223 0.023 0.000 2.329 75 L HA 0.531 4.871 4.340 -0.000 0.000 0.279 75 L C 1.153 178.043 176.870 0.034 0.000 1.014 75 L CA -0.927 53.929 54.840 0.027 0.000 0.814 75 L CB 1.845 43.927 42.059 0.038 0.000 1.257 75 L HN 0.276 nan 8.230 nan 0.000 0.424 76 S N 0.856 116.571 115.700 0.025 0.000 2.572 76 S HA 0.017 4.487 4.470 -0.000 0.000 0.267 76 S C 0.839 175.458 174.600 0.032 0.000 1.361 76 S CA -0.469 57.745 58.200 0.024 0.000 1.009 76 S CB 0.693 63.902 63.200 0.016 0.000 0.888 76 S HN 0.628 nan 8.310 nan 0.000 0.553 77 Q N 0.615 120.431 119.800 0.028 0.000 2.226 77 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 77 Q C 2.028 178.045 176.000 0.028 0.000 0.975 77 Q CA 1.654 57.475 55.803 0.030 0.000 0.866 77 Q CB -0.574 28.178 28.738 0.023 0.000 0.915 77 Q HN 0.955 nan 8.270 nan 0.000 0.440 78 E N -0.464 119.748 120.200 0.021 0.000 2.077 78 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 78 E C 0.577 177.188 176.600 0.018 0.000 0.989 78 E CA 0.250 56.660 56.400 0.017 0.000 0.800 78 E CB 0.258 29.965 29.700 0.011 0.000 0.746 78 E HN 0.121 nan 8.360 nan 0.000 0.452 82 D N 0.389 120.795 120.400 0.010 0.000 2.571 82 D HA 0.301 4.941 4.640 -0.000 0.000 0.239 82 D C -0.328 175.962 176.300 -0.017 0.000 1.267 82 D CA 0.717 54.716 54.000 -0.002 0.000 0.823 82 D CB 0.480 41.277 40.800 -0.004 0.000 1.056 82 D HN 0.074 nan 8.370 nan 0.000 0.494 83 T N 0.557 115.101 114.554 -0.018 0.000 2.847 83 T HA 0.235 4.585 4.350 -0.000 0.000 0.291 83 T C -0.811 173.864 174.700 -0.043 0.000 0.998 83 T CA -0.767 61.297 62.100 -0.061 0.000 0.967 83 T CB 1.416 70.250 68.868 -0.056 0.000 0.954 83 T HN -0.068 nan 8.240 nan 0.000 0.441 84 D N 1.938 122.332 120.400 -0.010 0.000 2.478 84 D HA 0.069 4.709 4.640 -0.000 0.000 0.234 84 D C 1.361 177.682 176.300 0.034 0.000 1.154 84 D CA -0.010 54.023 54.000 0.054 0.000 0.874 84 D CB 0.860 41.745 40.800 0.140 0.000 1.198 84 D HN 0.434 nan 8.370 nan 0.000 0.455 85 I N 1.743 122.309 120.570 -0.007 0.000 2.546 85 I HA -0.180 3.990 4.170 -0.000 0.000 0.255 85 I C 2.303 178.371 176.117 -0.082 0.000 1.163 85 I CA 0.376 61.642 61.300 -0.058 0.000 1.457 85 I CB 0.179 38.156 38.000 -0.039 0.000 1.092 85 I HN 0.246 nan 8.210 nan 0.000 0.434 86 V N 0.763 120.628 119.914 -0.082 0.000 2.660 86 V HA -0.280 3.840 4.120 -0.000 0.000 0.257 86 V C 1.227 177.194 176.094 -0.211 0.000 1.088 86 V CA 1.500 63.702 62.300 -0.163 0.000 1.106 86 V CB -0.748 30.951 31.823 -0.207 0.000 0.686 86 V HN 0.382 nan 8.190 nan 0.000 0.481 90 K N 2.495 122.874 120.400 -0.036 0.000 2.336 90 K HA 0.261 4.581 4.320 -0.000 0.000 0.290 90 K C 1.236 177.819 176.600 -0.029 0.000 1.067 90 K CA 0.181 56.455 56.287 -0.022 0.000 0.962 90 K CB 0.156 32.647 32.500 -0.016 0.000 1.008 90 K HN 0.706 nan 8.250 nan 0.000 0.467 91 T N -0.481 114.057 114.554 -0.027 0.000 3.044 91 T HA -0.015 4.335 4.350 -0.000 0.000 0.250 91 T C 0.285 175.003 174.700 0.028 0.000 1.081 91 T CA -0.166 61.921 62.100 -0.022 0.000 1.040 91 T CB 0.027 68.868 68.868 -0.046 0.000 0.962 91 T HN 0.541 nan 8.240 nan 0.000 0.506 92 D N 3.140 123.552 120.400 0.020 0.000 2.856 92 D HA 0.219 4.859 4.640 -0.000 0.000 0.242 92 D C 0.462 176.779 176.300 0.028 0.000 1.226 92 D CA -0.267 53.748 54.000 0.024 0.000 0.855 92 D CB -0.475 40.333 40.800 0.013 0.000 1.065 92 D HN 0.488 nan 8.370 nan 0.000 0.462 93 V N -3.561 116.387 119.914 0.057 0.000 2.815 93 V HA 0.845 4.965 4.120 -0.000 0.000 0.314 93 V C 0.288 176.405 176.094 0.039 0.000 1.064 93 V CA -1.707 60.617 62.300 0.040 0.000 0.952 93 V CB 1.527 33.379 31.823 0.047 0.000 1.020 93 V HN 0.159 nan 8.190 nan 0.000 0.439 94 A N 2.312 125.124 122.820 -0.013 0.000 2.498 94 A HA 0.636 4.956 4.320 -0.000 0.000 0.239 94 A C -0.087 177.470 177.584 -0.045 0.000 1.068 94 A CA 0.303 52.322 52.037 -0.031 0.000 0.766 94 A CB 0.566 19.525 19.000 -0.068 0.000 1.003 94 A HN 1.997 nan 8.150 nan 0.000 0.497 95 V N 2.959 122.841 119.914 -0.053 0.000 3.120 95 V HA 0.670 4.790 4.120 -0.000 0.000 0.303 95 V C -0.866 175.181 176.094 -0.078 0.000 1.238 95 V CA 0.066 62.300 62.300 -0.110 0.000 1.008 95 V CB 2.410 34.136 31.823 -0.163 0.000 1.064 95 V HN 1.656 nan 8.190 nan 0.000 0.434 96 V N 2.014 121.870 119.914 -0.097 0.000 2.962 96 V HA 0.909 5.029 4.120 -0.000 0.000 0.313 96 V C -0.055 176.031 176.094 -0.014 0.000 1.099 96 V CA -0.099 62.183 62.300 -0.029 0.000 0.971 96 V CB 1.739 33.560 31.823 -0.004 0.000 1.028 96 V HN 1.360 nan 8.190 nan 0.000 0.430 97 S N 1.614 117.339 115.700 0.041 0.000 2.603 97 S HA 0.502 4.972 4.470 -0.000 0.000 0.268 97 S C -1.916 172.754 174.600 0.117 0.000 1.317 97 S CA -0.928 57.297 58.200 0.042 0.000 1.012 97 S CB 0.931 64.150 63.200 0.032 0.000 0.926 97 S HN 0.725 nan 8.310 nan 0.000 0.539 98 P HA 0.115 nan 4.420 nan 0.000 0.239 98 P C -0.604 176.735 177.300 0.065 0.000 1.184 98 P CA 0.747 63.926 63.100 0.133 0.000 0.760 98 P CB -0.191 31.526 31.700 0.029 0.000 0.884 99 D N -0.422 119.971 120.400 -0.012 0.000 3.058 99 D HA 0.130 4.769 4.640 -0.000 0.000 0.272 99 D C 0.050 176.248 176.300 -0.170 0.000 1.350 99 D CA -0.493 53.405 54.000 -0.170 0.000 0.863 99 D CB -0.847 39.889 40.800 -0.107 0.000 1.064 99 D HN 0.149 nan 8.370 nan 0.000 0.488 100 F N -0.107 119.831 119.950 -0.019 0.000 2.545 100 F HA 0.339 4.866 4.527 -0.000 0.000 0.348 100 F C 1.011 176.813 175.800 0.005 0.000 1.163 100 F CA -1.082 56.915 58.000 -0.004 0.000 1.331 100 F CB 0.059 39.063 39.000 0.007 0.000 1.138 100 F HN -0.118 nan 8.300 nan 0.000 0.602 101 T N 0.460 115.137 114.554 0.205 0.000 2.929 101 T HA 0.471 4.821 4.350 -0.000 0.000 0.284 101 T C 0.884 175.716 174.700 0.220 0.000 1.014 101 T CA -0.813 61.363 62.100 0.127 0.000 1.051 101 T CB 1.141 70.049 68.868 0.066 0.000 1.028 101 T HN 0.706 nan 8.240 nan 0.000 0.485 102 I N 1.417 122.092 120.570 0.174 0.000 2.226 102 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 102 I C 2.762 178.951 176.117 0.121 0.000 1.100 102 I CA 1.195 62.608 61.300 0.188 0.000 1.374 102 I CB -0.847 37.239 38.000 0.144 0.000 1.057 102 I HN 0.749 nan 8.210 nan 0.000 0.413 103 T N 0.475 115.084 114.554 0.093 0.000 2.580 103 T HA -0.256 4.094 4.350 -0.000 0.000 0.265 103 T C 1.713 176.482 174.700 0.115 0.000 1.063 103 T CA 1.812 63.964 62.100 0.087 0.000 1.170 103 T CB -0.448 68.455 68.868 0.058 0.000 0.863 103 T HN 0.398 nan 8.240 nan 0.000 0.418 104 E N 0.109 120.377 120.200 0.113 0.000 2.132 104 E HA -0.212 4.138 4.350 -0.000 0.000 0.218 104 E C 2.287 178.951 176.600 0.106 0.000 1.058 104 E CA 1.778 58.256 56.400 0.129 0.000 0.882 104 E CB -0.520 29.249 29.700 0.115 0.000 0.774 104 E HN 0.242 nan 8.360 nan 0.000 0.467 105 V N 0.769 120.729 119.914 0.077 0.000 2.220 105 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 105 V C 2.351 178.432 176.094 -0.021 0.000 1.049 105 V CA 1.868 64.163 62.300 -0.009 0.000 1.003 105 V CB -0.534 31.274 31.823 -0.025 0.000 0.634 105 V HN 0.208 nan 8.190 nan 0.000 0.444 106 L N -0.264 120.967 121.223 0.014 0.000 2.081 106 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 106 L C 2.474 179.379 176.870 0.058 0.000 1.080 106 L CA 2.368 57.224 54.840 0.026 0.000 0.754 106 L CB -1.096 41.006 42.059 0.071 0.000 0.893 106 L HN 0.609 nan 8.230 nan 0.000 0.433 107 H N -0.547 118.527 119.070 0.007 0.000 2.428 107 H HA -0.076 4.480 4.556 -0.000 0.000 0.296 107 H C 2.074 177.397 175.328 -0.008 0.000 1.062 107 H CA 1.635 57.687 56.048 0.007 0.000 1.350 107 H CB 0.145 29.916 29.762 0.014 0.000 1.403 107 H HN 0.206 nan 8.280 nan 0.000 0.533 108 K N -0.186 120.092 120.400 -0.203 0.000 2.365 108 K HA 0.089 4.409 4.320 -0.000 0.000 0.197 108 K C 1.443 177.923 176.600 -0.201 0.000 1.042 108 K CA 0.382 56.511 56.287 -0.264 0.000 0.987 108 K CB 0.303 32.728 32.500 -0.124 0.000 0.779 108 K HN 0.310 nan 8.250 nan 0.000 0.484 109 L N 0.866 122.001 121.223 -0.146 0.000 2.591 109 L HA -0.022 4.318 4.340 -0.000 0.000 0.228 109 L C 1.372 178.181 176.870 -0.102 0.000 1.133 109 L CA 0.052 54.822 54.840 -0.118 0.000 0.880 109 L CB 0.221 42.220 42.059 -0.101 0.000 1.033 109 L HN -0.018 nan 8.230 nan 0.000 0.450 110 V N -1.469 118.371 119.914 -0.122 0.000 2.719 110 V HA -0.149 3.971 4.120 -0.000 0.000 0.252 110 V C 1.667 177.704 176.094 -0.095 0.000 1.065 110 V CA 1.296 63.543 62.300 -0.089 0.000 1.086 110 V CB -0.261 31.513 31.823 -0.082 0.000 0.700 110 V HN 0.385 nan 8.190 nan 0.000 0.467 111 D N 0.164 120.486 120.400 -0.129 0.000 2.259 111 D HA 0.059 4.699 4.640 -0.000 0.000 0.216 111 D C 0.974 177.206 176.300 -0.113 0.000 0.961 111 D CA 0.593 54.528 54.000 -0.110 0.000 0.878 111 D CB 0.246 40.976 40.800 -0.117 0.000 1.009 111 D HN 0.733 nan 8.370 nan 0.000 0.490 112 E N -0.128 119.985 120.200 -0.145 0.000 2.221 112 E HA 0.429 4.779 4.350 -0.000 0.000 0.268 112 E C 0.493 176.985 176.600 -0.180 0.000 0.933 112 E CA -0.526 55.760 56.400 -0.191 0.000 0.809 112 E CB 1.732 31.276 29.700 -0.261 0.000 1.190 112 E HN -0.164 nan 8.360 nan 0.000 0.406 113 S N 0.818 116.400 115.700 -0.197 0.000 2.489 113 S HA 0.036 4.506 4.470 -0.000 0.000 0.228 113 S C 0.302 174.904 174.600 0.003 0.000 0.995 113 S CA 0.101 58.252 58.200 -0.082 0.000 0.934 113 S CB -0.799 62.395 63.200 -0.010 0.000 0.771 113 S HN 0.544 nan 8.310 nan 0.000 0.522 114 F N -1.358 118.555 119.950 -0.061 0.000 2.713 114 F HA 0.773 5.300 4.527 -0.000 0.000 0.311 114 F C -1.732 174.023 175.800 -0.075 0.000 1.141 114 F CA -2.119 55.830 58.000 -0.084 0.000 0.939 114 F CB 1.052 40.001 39.000 -0.086 0.000 1.325 114 F HN -0.087 nan 8.300 nan 0.000 0.453 115 L N 3.759 125.136 121.223 0.256 0.000 2.345 115 L HA 0.683 5.023 4.340 -0.000 0.000 0.274 115 L C -2.850 174.080 176.870 0.101 0.000 0.999 115 L CA -3.175 51.703 54.840 0.062 0.000 0.849 115 L CB 1.142 43.145 42.059 -0.093 0.000 1.220 115 L HN 0.365 nan 8.230 nan 0.000 0.422 116 P HA 0.097 nan 4.420 nan 0.000 0.263 116 P C -0.986 176.197 177.300 -0.194 0.000 1.195 116 P CA 0.156 63.276 63.100 0.033 0.000 0.762 116 P CB 0.651 32.236 31.700 -0.192 0.000 0.799 117 V N 5.554 125.305 119.914 -0.272 0.000 2.334 117 V HA 0.383 4.503 4.120 -0.000 0.000 0.281 117 V C 0.316 176.208 176.094 -0.337 0.000 1.016 117 V CA -0.573 61.560 62.300 -0.278 0.000 0.832 117 V CB 1.514 33.193 31.823 -0.240 0.000 0.999 117 V HN 0.402 nan 8.190 nan 0.000 0.439 118 V N 1.024 120.804 119.914 -0.224 0.000 2.735 118 V HA 0.681 4.801 4.120 -0.000 0.000 0.310 118 V C -0.239 175.814 176.094 -0.068 0.000 1.061 118 V CA -0.832 61.375 62.300 -0.156 0.000 0.913 118 V CB 1.928 33.672 31.823 -0.133 0.000 1.005 118 V HN 0.657 nan 8.190 nan 0.000 0.428 119 D N 3.089 123.467 120.400 -0.036 0.000 2.515 119 D HA 0.235 4.875 4.640 -0.000 0.000 0.230 119 D C 1.245 177.548 176.300 0.004 0.000 1.181 119 D CA 1.252 55.247 54.000 -0.009 0.000 0.875 119 D CB 1.136 41.942 40.800 0.010 0.000 1.213 119 D HN 1.082 nan 8.370 nan 0.000 0.478 120 A N 2.433 125.255 122.820 0.004 0.000 2.247 120 A HA -0.060 4.260 4.320 -0.000 0.000 0.205 120 A C 1.061 178.656 177.584 0.018 0.000 1.261 120 A CA 0.782 52.825 52.037 0.010 0.000 0.853 120 A CB -0.215 18.788 19.000 0.005 0.000 0.793 120 A HN 0.575 nan 8.150 nan 0.000 0.487 121 E N -2.086 118.129 120.200 0.025 0.000 2.876 121 E HA 0.362 4.712 4.350 -0.000 0.000 0.208 121 E C 0.933 177.563 176.600 0.051 0.000 0.981 121 E CA 0.448 56.867 56.400 0.033 0.000 1.174 121 E CB 0.324 30.040 29.700 0.026 0.000 1.047 121 E HN 0.596 nan 8.360 nan 0.000 0.477 122 G N 0.818 109.658 108.800 0.066 0.000 2.199 122 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 122 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 122 G C 0.208 175.202 174.900 0.155 0.000 0.982 122 G CA 0.027 45.192 45.100 0.109 0.000 0.632 122 G HN 0.248 nan 8.290 nan 0.000 0.529 123 I N 1.695 122.336 120.570 0.118 0.000 2.352 123 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 123 I C 0.732 176.948 176.117 0.166 0.000 1.036 123 I CA -1.124 60.264 61.300 0.147 0.000 1.336 123 I CB 0.120 38.175 38.000 0.092 0.000 1.407 123 I HN 0.153 nan 8.210 nan 0.000 0.497 124 F N 6.847 126.876 119.950 0.132 0.000 2.578 124 F HA 0.009 4.536 4.527 -0.000 0.000 0.381 124 F C 1.198 177.034 175.800 0.060 0.000 1.069 124 F CA 0.682 58.756 58.000 0.124 0.000 1.231 124 F CB 0.487 39.652 39.000 0.275 0.000 1.086 124 F HN 0.577 nan 8.300 nan 0.000 0.564 125 Q N 3.753 123.071 119.800 -0.802 0.000 2.185 125 Q HA 0.364 4.704 4.340 -0.000 0.000 0.234 125 Q C 0.226 175.835 176.000 -0.652 0.000 0.819 125 Q CA 0.173 55.667 55.803 -0.515 0.000 0.961 125 Q CB 0.919 29.506 28.738 -0.252 0.000 1.140 125 Q HN 1.043 nan 8.270 nan 0.000 0.492 126 G N 0.714 108.786 108.800 -1.212 0.000 2.345 126 G HA2 0.258 4.218 3.960 -0.000 0.000 0.285 126 G HA3 0.258 4.218 3.960 -0.000 0.000 0.285 126 G C -1.775 172.850 174.900 -0.458 0.000 1.297 126 G CA -0.422 44.295 45.100 -0.637 0.000 0.875 126 G HN 0.202 nan 8.290 nan 0.000 0.506 127 I N -2.569 117.882 120.570 -0.199 0.000 2.913 127 I HA 0.737 4.907 4.170 -0.000 0.000 0.302 127 I C -0.949 175.085 176.117 -0.137 0.000 1.246 127 I CA -1.439 59.791 61.300 -0.118 0.000 1.010 127 I CB 2.378 40.304 38.000 -0.124 0.000 1.259 127 I HN 0.439 nan 8.210 nan 0.000 0.434 128 I N 3.285 123.777 120.570 -0.131 0.000 2.330 128 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 128 I C 0.463 176.526 176.117 -0.090 0.000 1.001 128 I CA -0.204 60.995 61.300 -0.169 0.000 1.193 128 I CB 1.436 39.251 38.000 -0.309 0.000 1.345 128 I HN 0.820 nan 8.210 nan 0.000 0.461 129 T N 2.864 117.363 114.554 -0.092 0.000 2.913 129 T HA 0.369 4.719 4.350 -0.000 0.000 0.287 129 T C 1.287 175.941 174.700 -0.077 0.000 1.008 129 T CA -0.647 61.431 62.100 -0.037 0.000 1.067 129 T CB 1.827 70.650 68.868 -0.074 0.000 0.996 129 T HN 0.519 nan 8.240 nan 0.000 0.513 130 R N 0.637 121.117 120.500 -0.034 0.000 2.119 130 R HA -0.158 4.182 4.340 -0.000 0.000 0.246 130 R C 2.412 178.689 176.300 -0.037 0.000 1.146 130 R CA 1.812 57.885 56.100 -0.046 0.000 0.962 130 R CB -0.339 29.952 30.300 -0.015 0.000 0.863 130 R HN 0.738 nan 8.270 nan 0.000 0.442 131 K N 0.463 120.855 120.400 -0.014 0.000 2.063 131 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 131 K C 2.028 178.624 176.600 -0.007 0.000 1.048 131 K CA 1.865 58.155 56.287 0.005 0.000 0.928 131 K CB 0.052 32.568 32.500 0.026 0.000 0.713 131 K HN 0.070 nan 8.250 nan 0.000 0.442 132 S N 1.106 116.781 115.700 -0.042 0.000 2.356 132 S HA -0.140 4.330 4.470 -0.000 0.000 0.223 132 S C 1.947 176.505 174.600 -0.069 0.000 1.032 132 S CA 1.368 59.552 58.200 -0.026 0.000 1.005 132 S CB -0.208 62.965 63.200 -0.045 0.000 0.867 132 S HN 0.262 nan 8.310 nan 0.000 0.449 133 I N 0.707 121.142 120.570 -0.224 0.000 2.439 133 I HA -0.089 4.081 4.170 -0.000 0.000 0.251 133 I C 2.069 178.177 176.117 -0.015 0.000 1.139 133 I CA 0.579 61.721 61.300 -0.264 0.000 1.438 133 I CB -0.102 37.691 38.000 -0.344 0.000 1.085 133 I HN 0.175 nan 8.210 nan 0.000 0.427 134 L N 0.354 121.581 121.223 0.007 0.000 2.141 134 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 134 L C 2.380 179.308 176.870 0.097 0.000 1.094 134 L CA 1.681 56.558 54.840 0.061 0.000 0.763 134 L CB -0.379 41.705 42.059 0.042 0.000 0.908 134 L HN 0.072 nan 8.230 nan 0.000 0.437 135 K N -0.900 119.557 120.400 0.094 0.000 2.097 135 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 135 K C 2.067 178.781 176.600 0.190 0.000 1.049 135 K CA 1.134 57.492 56.287 0.118 0.000 0.933 135 K CB -0.276 32.287 32.500 0.105 0.000 0.717 135 K HN 0.410 nan 8.250 nan 0.000 0.442 136 A N 1.360 124.328 122.820 0.247 0.000 1.835 136 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 136 A C 2.373 180.237 177.584 0.466 0.000 1.199 136 A CA 1.654 53.929 52.037 0.397 0.000 0.615 136 A CB -0.986 18.277 19.000 0.439 0.000 0.838 136 A HN 0.042 nan 8.150 nan 0.000 0.444 137 V N 0.986 121.134 119.914 0.390 0.000 2.252 137 V HA -0.393 3.727 4.120 -0.000 0.000 0.255 137 V C 2.457 178.672 176.094 0.201 0.000 1.071 137 V CA 2.758 65.263 62.300 0.341 0.000 1.050 137 V CB -1.233 30.738 31.823 0.246 0.000 0.654 137 V HN 0.805 nan 8.190 nan 0.000 0.448 138 N N -0.046 118.757 118.700 0.172 0.000 2.223 138 N HA -0.095 4.645 4.740 -0.000 0.000 0.185 138 N C 1.567 177.168 175.510 0.152 0.000 1.016 138 N CA 1.354 54.484 53.050 0.134 0.000 0.863 138 N CB -0.294 38.246 38.487 0.088 0.000 0.983 138 N HN 0.483 nan 8.380 nan 0.000 0.429 139 A N -0.290 122.643 122.820 0.188 0.000 2.119 139 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 139 A C 1.899 179.532 177.584 0.082 0.000 1.152 139 A CA 0.496 52.659 52.037 0.211 0.000 0.708 139 A CB -0.491 18.706 19.000 0.329 0.000 0.805 139 A HN 0.377 nan 8.150 nan 0.000 0.460 140 L N -0.595 120.528 121.223 -0.166 0.000 2.156 140 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 140 L C 1.815 178.561 176.870 -0.207 0.000 1.095 140 L CA 1.506 56.007 54.840 -0.565 0.000 0.770 140 L CB -0.403 41.314 42.059 -0.571 0.000 0.914 140 L HN 0.379 nan 8.230 nan 0.000 0.439 141 L N -0.947 120.261 121.223 -0.026 0.000 2.599 141 L HA 0.025 4.365 4.340 -0.000 0.000 0.230 141 L C 0.103 176.923 176.870 -0.083 0.000 1.141 141 L CA 0.060 54.887 54.840 -0.021 0.000 0.877 141 L CB -0.352 41.733 42.059 0.045 0.000 1.009 141 L HN 0.282 nan 8.230 nan 0.000 0.447 142 H N -0.016 119.031 119.070 -0.038 0.000 2.887 142 H HA 0.399 4.955 4.556 -0.000 0.000 0.300 142 H C -1.146 174.180 175.328 -0.004 0.000 1.038 142 H CA -0.382 55.661 56.048 -0.009 0.000 1.352 142 H CB 1.568 31.339 29.762 0.015 0.000 1.473 142 H HN 0.003 nan 8.280 nan 0.000 0.503 143 D N 0.000 120.427 120.400 0.045 0.000 6.856 143 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 143 D CA 0.000 54.023 54.000 0.038 0.000 0.868 143 D CB 0.000 40.806 40.800 0.010 0.000 0.688 143 D HN 0.000 nan 8.370 nan 0.000 0.683