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 2aur_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKVAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 3 V N 2.202 122.093 119.914 -0.038 0.000 2.427 3 V HA -0.037 4.035 4.120 -0.079 0.000 0.248 3 V C 2.031 178.046 176.094 -0.132 0.000 1.051 3 V CA 2.149 64.373 62.300 -0.128 0.000 1.048 3 V CB -0.850 30.848 31.823 -0.209 0.000 0.666 3 V HN 0.614 nan 8.190 nan 0.000 0.456 4 Y N 0.916 121.174 120.300 -0.070 0.000 2.224 4 Y HA -0.186 4.317 4.550 -0.078 0.000 0.289 4 Y C 2.507 178.371 175.900 -0.060 0.000 1.146 4 Y CA 1.657 59.719 58.100 -0.064 0.000 1.182 4 Y CB -0.347 38.083 38.460 -0.051 0.000 0.983 4 Y HN 0.334 nan 8.280 nan 0.000 0.524 5 D N -0.684 119.779 120.400 0.106 0.000 2.144 5 D HA -0.130 4.462 4.640 -0.079 0.000 0.200 5 D C 2.252 178.553 176.300 0.002 0.000 0.978 5 D CA 1.296 55.322 54.000 0.042 0.000 0.833 5 D CB -0.448 40.365 40.800 0.023 0.000 0.961 5 D HN 0.340 nan 8.370 nan 0.000 0.470 6 A N 1.194 123.999 122.820 -0.026 0.000 1.930 6 A HA 0.000 4.273 4.320 -0.079 0.000 0.217 6 A C 2.313 179.855 177.584 -0.070 0.000 1.175 6 A CA 1.835 53.840 52.037 -0.054 0.000 0.627 6 A CB -0.531 18.420 19.000 -0.081 0.000 0.815 6 A HN 0.224 nan 8.150 nan 0.000 0.443 7 A N -0.114 122.659 122.820 -0.078 0.000 2.019 7 A HA 0.196 4.468 4.320 -0.079 0.000 0.219 7 A C 2.371 179.926 177.584 -0.048 0.000 1.164 7 A CA 1.719 53.702 52.037 -0.090 0.000 0.644 7 A CB -0.820 18.114 19.000 -0.109 0.000 0.805 7 A HN 1.057 nan 8.150 nan 0.000 0.449 8 A N -1.049 121.762 122.820 -0.015 0.000 2.070 8 A HA -0.148 4.124 4.320 -0.079 0.000 0.220 8 A C 1.946 179.515 177.584 -0.026 0.000 1.159 8 A CA 1.430 53.461 52.037 -0.010 0.000 0.656 8 A CB -0.322 18.680 19.000 0.003 0.000 0.800 8 A HN 0.501 nan 8.150 nan 0.000 0.453 9 Q N -0.484 119.293 119.800 -0.037 0.000 2.435 9 Q HA 0.099 4.391 4.340 -0.079 0.000 0.207 9 Q C 0.284 176.251 176.000 -0.055 0.000 0.956 9 Q CA 0.397 56.175 55.803 -0.041 0.000 0.917 9 Q CB -0.228 28.485 28.738 -0.041 0.000 0.997 9 Q HN 0.648 nan 8.270 nan 0.000 0.497 10 L N 3.062 124.244 121.223 -0.068 0.000 2.395 10 L HA 0.080 4.372 4.340 -0.079 0.000 0.268 10 L C 0.847 177.677 176.870 -0.067 0.000 1.223 10 L CA -0.362 54.427 54.840 -0.085 0.000 1.093 10 L CB -0.542 41.452 42.059 -0.109 0.000 1.349 10 L HN 0.041 nan 8.230 nan 0.000 0.427 11 T N -1.835 112.685 114.554 -0.058 0.000 2.726 11 T HA 0.296 4.598 4.350 -0.079 0.000 0.294 11 T C 1.469 176.141 174.700 -0.047 0.000 1.013 11 T CA -0.036 62.037 62.100 -0.045 0.000 0.996 11 T CB 1.531 70.376 68.868 -0.039 0.000 1.016 11 T HN 0.409 nan 8.240 nan 0.000 0.529 12 A N 0.519 123.318 122.820 -0.035 0.000 1.940 12 A HA -0.089 4.184 4.320 -0.079 0.000 0.219 12 A C 2.076 179.641 177.584 -0.032 0.000 1.176 12 A CA 1.734 53.754 52.037 -0.030 0.000 0.631 12 A CB -0.957 18.032 19.000 -0.020 0.000 0.814 12 A HN 0.909 nan 8.150 nan 0.000 0.446 13 D N -0.463 119.915 120.400 -0.036 0.000 2.162 13 D HA -0.048 4.544 4.640 -0.079 0.000 0.203 13 D C 2.095 178.360 176.300 -0.059 0.000 0.967 13 D CA 1.205 55.180 54.000 -0.040 0.000 0.840 13 D CB -0.285 40.490 40.800 -0.042 0.000 0.972 13 D HN 0.236 nan 8.370 nan 0.000 0.482 14 V N 1.596 121.468 119.914 -0.069 0.000 2.295 14 V HA -0.228 3.844 4.120 -0.079 0.000 0.246 14 V C 2.368 178.397 176.094 -0.108 0.000 1.049 14 V CA 1.535 63.779 62.300 -0.094 0.000 1.024 14 V CB -0.332 31.433 31.823 -0.096 0.000 0.648 14 V HN 0.155 nan 8.190 nan 0.000 0.447 15 K N 0.130 120.474 120.400 -0.094 0.000 2.097 15 K HA -0.234 4.038 4.320 -0.079 0.000 0.206 15 K C 2.228 178.794 176.600 -0.057 0.000 1.049 15 K CA 1.476 57.704 56.287 -0.098 0.000 0.933 15 K CB -0.207 32.247 32.500 -0.077 0.000 0.717 15 K HN 0.232 nan 8.250 nan 0.000 0.442 16 K N 1.733 122.119 120.400 -0.024 0.000 2.097 16 K HA -0.144 4.128 4.320 -0.079 0.000 0.206 16 K C 1.362 178.008 176.600 0.076 0.000 1.049 16 K CA 1.702 58.003 56.287 0.024 0.000 0.933 16 K CB -0.101 32.413 32.500 0.023 0.000 0.717 16 K HN 0.045 nan 8.250 nan 0.000 0.442 17 D N 0.085 120.516 120.400 0.051 0.000 2.183 17 D HA -0.075 4.518 4.640 -0.079 0.000 0.203 17 D C 1.892 178.329 176.300 0.228 0.000 0.969 17 D CA 0.827 54.932 54.000 0.176 0.000 0.842 17 D CB 0.058 40.813 40.800 -0.074 0.000 0.957 17 D HN 0.216 nan 8.370 nan 0.000 0.484 18 L N 0.465 121.681 121.223 -0.013 0.000 2.027 18 L HA -0.091 4.201 4.340 -0.079 0.000 0.206 18 L C 2.609 179.509 176.870 0.049 0.000 1.074 18 L CA 1.028 55.759 54.840 -0.181 0.000 0.745 18 L CB -0.207 41.563 42.059 -0.481 0.000 0.898 18 L HN -0.089 nan 8.230 nan 0.000 0.433 19 R N -0.160 120.371 120.500 0.051 0.000 2.096 19 R HA -0.149 4.144 4.340 -0.079 0.000 0.235 19 R C 1.845 178.258 176.300 0.188 0.000 1.127 19 R CA 1.458 57.636 56.100 0.130 0.000 0.968 19 R CB -0.301 30.044 30.300 0.076 0.000 0.861 19 R HN 0.334 nan 8.270 nan 0.000 0.440 20 D N -0.011 120.495 120.400 0.177 0.000 2.097 20 D HA -0.112 4.481 4.640 -0.079 0.000 0.197 20 D C 2.080 178.418 176.300 0.063 0.000 0.984 20 D CA 1.847 55.951 54.000 0.174 0.000 0.826 20 D CB -0.198 40.764 40.800 0.270 0.000 0.973 20 D HN 0.159 nan 8.370 nan 0.000 0.460 21 S N -0.379 115.285 115.700 -0.060 0.000 2.402 21 S HA -0.154 4.269 4.470 -0.079 0.000 0.229 21 S C 2.007 176.474 174.600 -0.223 0.000 1.021 21 S CA 0.388 58.196 58.200 -0.654 0.000 0.974 21 S CB -0.889 61.941 63.200 -0.617 0.000 0.800 21 S HN 0.510 nan 8.310 nan 0.000 0.484 22 W N 2.791 124.094 121.300 0.006 0.000 2.425 22 W HA 0.054 4.664 4.660 -0.082 0.000 0.277 22 W C 1.909 178.426 176.519 -0.003 0.000 1.231 22 W CA 1.215 58.607 57.345 0.078 0.000 1.248 22 W CB -0.174 29.389 29.460 0.172 0.000 1.117 22 W HN 0.376 nan 8.180 nan 0.000 0.568 23 K N 0.410 120.807 120.400 -0.006 0.000 2.360 23 K HA -0.156 4.116 4.320 -0.079 0.000 0.201 23 K C 1.523 178.024 176.600 -0.166 0.000 1.046 23 K CA 1.360 57.606 56.287 -0.068 0.000 0.945 23 K CB 0.069 32.594 32.500 0.042 0.000 0.750 23 K HN 0.067 nan 8.250 nan 0.000 0.464 24 V N 0.387 120.192 119.914 -0.182 0.000 2.627 24 V HA -0.100 3.973 4.120 -0.079 0.000 0.239 24 V C 2.043 177.963 176.094 -0.290 0.000 1.077 24 V CA 0.371 62.586 62.300 -0.142 0.000 1.103 24 V CB -0.093 31.778 31.823 0.081 0.000 0.802 24 V HN 0.182 nan 8.190 nan 0.000 0.482 25 I N 1.810 122.149 120.570 -0.386 0.000 2.208 25 I HA -0.168 3.954 4.170 -0.079 0.000 0.245 25 I C 2.431 178.085 176.117 -0.771 0.000 1.097 25 I CA 2.254 63.267 61.300 -0.477 0.000 1.363 25 I CB -1.734 36.001 38.000 -0.442 0.000 1.051 25 I HN 0.437 nan 8.210 nan 0.000 0.413 26 G N 0.108 108.091 108.800 -1.362 0.000 2.848 26 G HA2 -0.099 3.813 3.960 -0.079 0.000 0.208 26 G HA3 -0.099 3.813 3.960 -0.079 0.000 0.208 26 G C 1.601 176.045 174.900 -0.759 0.000 1.152 26 G CA 0.785 44.881 45.100 -1.672 0.000 0.789 26 G HN 0.536 nan 8.290 nan 0.000 0.531 27 S N -0.865 114.526 115.700 -0.515 0.000 2.522 27 S HA 0.032 4.454 4.470 -0.079 0.000 0.227 27 S C 0.606 175.073 174.600 -0.221 0.000 0.986 27 S CA 0.647 58.675 58.200 -0.286 0.000 0.929 27 S CB 0.306 63.386 63.200 -0.200 0.000 0.769 27 S HN 0.151 nan 8.310 nan 0.000 0.529 28 D N 0.533 120.779 120.400 -0.257 0.000 2.468 28 D HA 0.349 4.941 4.640 -0.079 0.000 0.272 28 D C 0.542 176.718 176.300 -0.208 0.000 1.221 28 D CA -0.408 53.482 54.000 -0.183 0.000 0.860 28 D CB 0.700 41.413 40.800 -0.145 0.000 1.190 28 D HN 0.066 nan 8.370 nan 0.000 0.509 29 K N 0.957 121.232 120.400 -0.209 0.000 2.097 29 K HA -0.124 4.148 4.320 -0.079 0.000 0.205 29 K C 1.715 178.243 176.600 -0.120 0.000 1.050 29 K CA 0.778 56.944 56.287 -0.203 0.000 0.938 29 K CB 0.411 32.762 32.500 -0.248 0.000 0.718 29 K HN 0.186 nan 8.250 nan 0.000 0.442 30 K N 0.616 120.970 120.400 -0.077 0.000 2.007 30 K HA -0.103 4.169 4.320 -0.079 0.000 0.206 30 K C 2.218 178.781 176.600 -0.062 0.000 1.047 30 K CA 1.488 57.748 56.287 -0.045 0.000 0.937 30 K CB -0.263 32.225 32.500 -0.020 0.000 0.718 30 K HN 0.184 nan 8.250 nan 0.000 0.438 31 G N 1.016 109.771 108.800 -0.074 0.000 2.433 31 G HA2 -0.245 3.668 3.960 -0.079 0.000 0.216 31 G HA3 -0.245 3.668 3.960 -0.079 0.000 0.216 31 G C 1.318 176.161 174.900 -0.096 0.000 1.186 31 G CA 0.811 45.865 45.100 -0.076 0.000 0.779 31 G HN 0.296 nan 8.290 nan 0.000 0.543 32 N N 1.151 119.774 118.700 -0.128 0.000 2.331 32 N HA -0.056 4.636 4.740 -0.079 0.000 0.180 32 N C 2.315 177.740 175.510 -0.142 0.000 1.019 32 N CA 1.095 54.056 53.050 -0.148 0.000 0.881 32 N CB -0.481 37.885 38.487 -0.202 0.000 0.972 32 N HN 0.328 nan 8.380 nan 0.000 0.435 33 G N 0.912 109.635 108.800 -0.127 0.000 2.404 33 G HA2 -0.153 3.759 3.960 -0.079 0.000 0.215 33 G HA3 -0.153 3.759 3.960 -0.079 0.000 0.215 33 G C 1.692 176.524 174.900 -0.114 0.000 1.174 33 G CA 0.548 45.577 45.100 -0.117 0.000 0.780 33 G HN 0.167 nan 8.290 nan 0.000 0.537 34 V N 1.597 121.458 119.914 -0.088 0.000 2.427 34 V HA -0.094 3.979 4.120 -0.079 0.000 0.248 34 V C 3.315 179.352 176.094 -0.095 0.000 1.051 34 V CA 1.842 64.098 62.300 -0.074 0.000 1.048 34 V CB -0.724 31.075 31.823 -0.040 0.000 0.666 34 V HN 0.468 nan 8.190 nan 0.000 0.456 35 A N -0.398 122.364 122.820 -0.096 0.000 1.940 35 A HA -0.178 4.094 4.320 -0.079 0.000 0.219 35 A C 2.246 179.753 177.584 -0.129 0.000 1.176 35 A CA 1.768 53.746 52.037 -0.098 0.000 0.631 35 A CB -0.474 18.469 19.000 -0.096 0.000 0.814 35 A HN 0.495 nan 8.150 nan 0.000 0.446 36 L N -1.237 119.894 121.223 -0.154 0.000 2.005 36 L HA -0.199 4.093 4.340 -0.079 0.000 0.207 36 L C 2.844 179.561 176.870 -0.255 0.000 1.072 36 L CA 1.266 55.996 54.840 -0.185 0.000 0.744 36 L CB -0.392 41.559 42.059 -0.180 0.000 0.895 36 L HN 0.337 nan 8.230 nan 0.000 0.433 37 M N -0.537 118.883 119.600 -0.299 0.000 2.117 37 M HA -0.154 4.279 4.480 -0.079 0.000 0.262 37 M C 2.542 178.449 176.300 -0.655 0.000 1.065 37 M CA 2.319 57.285 55.300 -0.556 0.000 1.114 37 M CB -1.647 30.695 32.600 -0.429 0.000 1.361 37 M HN 0.440 nan 8.290 nan 0.000 0.408 38 T N -2.860 111.532 114.554 -0.271 0.000 2.867 38 T HA -0.081 4.221 4.350 -0.079 0.000 0.268 38 T C 1.761 176.411 174.700 -0.083 0.000 1.057 38 T CA 1.862 63.911 62.100 -0.085 0.000 1.136 38 T CB -0.781 68.079 68.868 -0.014 0.000 0.874 38 T HN 0.285 nan 8.240 nan 0.000 0.466 39 T N 2.022 116.496 114.554 -0.133 0.000 2.904 39 T HA 0.116 4.418 4.350 -0.079 0.000 0.267 39 T C 1.744 176.384 174.700 -0.100 0.000 1.059 39 T CA 0.997 63.042 62.100 -0.091 0.000 1.137 39 T CB -0.423 68.388 68.868 -0.096 0.000 0.879 39 T HN 0.257 nan 8.240 nan 0.000 0.467 40 L N 0.707 121.801 121.223 -0.215 0.000 1.994 40 L HA 0.030 4.322 4.340 -0.079 0.000 0.208 40 L C 1.824 178.671 176.870 -0.038 0.000 1.071 40 L CA 1.847 56.569 54.840 -0.197 0.000 0.745 40 L CB -0.855 40.975 42.059 -0.382 0.000 0.892 40 L HN 0.119 nan 8.230 nan 0.000 0.431 41 F N 0.109 120.044 119.950 -0.025 0.000 2.269 41 F HA -0.038 4.517 4.527 0.047 0.000 0.301 41 F C 2.493 178.294 175.800 0.002 0.000 1.082 41 F CA 0.694 58.689 58.000 -0.008 0.000 1.360 41 F CB -1.680 37.297 39.000 -0.039 0.000 1.041 41 F HN 0.232 nan 8.300 nan 0.000 0.512 42 A N -0.004 122.912 122.820 0.160 0.000 1.874 42 A HA -0.104 4.168 4.320 -0.079 0.000 0.214 42 A C 1.954 179.579 177.584 0.069 0.000 1.189 42 A CA 1.703 53.795 52.037 0.092 0.000 0.615 42 A CB -0.675 18.355 19.000 0.051 0.000 0.830 42 A HN 0.212 nan 8.150 nan 0.000 0.443 43 D N -0.172 120.259 120.400 0.052 0.000 2.234 43 D HA -0.006 4.586 4.640 -0.079 0.000 0.205 43 D C -0.208 176.128 176.300 0.061 0.000 0.962 43 D CA 0.880 54.906 54.000 0.042 0.000 0.855 43 D CB -0.240 40.572 40.800 0.019 0.000 0.951 43 D HN 0.458 nan 8.370 nan 0.000 0.500 44 N N 0.386 119.141 118.700 0.091 0.000 2.790 44 N HA 0.076 4.768 4.740 -0.079 0.000 0.256 44 N C 0.839 176.450 175.510 0.168 0.000 1.409 44 N CA -0.146 52.974 53.050 0.116 0.000 0.799 44 N CB 1.143 39.701 38.487 0.118 0.000 1.170 44 N HN 0.012 nan 8.380 nan 0.000 0.507 45 Q N 0.667 120.546 119.800 0.131 0.000 2.197 45 Q HA -0.286 4.006 4.340 -0.079 0.000 0.207 45 Q C 1.350 177.422 176.000 0.121 0.000 0.984 45 Q CA 1.441 57.317 55.803 0.122 0.000 0.869 45 Q CB -0.152 28.625 28.738 0.066 0.000 0.906 45 Q HN 0.535 nan 8.270 nan 0.000 0.426 46 E N 1.834 122.105 120.200 0.119 0.000 2.153 46 E HA -0.202 4.101 4.350 -0.079 0.000 0.194 46 E C 1.876 178.580 176.600 0.174 0.000 0.988 46 E CA 1.809 58.272 56.400 0.104 0.000 0.811 46 E CB -0.735 29.020 29.700 0.092 0.000 0.746 46 E HN 0.589 nan 8.360 nan 0.000 0.466 47 T N -0.511 114.228 114.554 0.307 0.000 3.025 47 T HA -0.018 4.285 4.350 -0.079 0.000 0.270 47 T C 2.055 177.127 174.700 0.620 0.000 1.126 47 T CA 0.765 63.181 62.100 0.528 0.000 1.105 47 T CB -0.578 68.611 68.868 0.535 0.000 0.884 47 T HN 0.186 nan 8.240 nan 0.000 0.522 48 I N 1.514 122.290 120.570 0.342 0.000 2.493 48 I HA 0.006 4.128 4.170 -0.079 0.000 0.254 48 I C 2.901 179.078 176.117 0.100 0.000 1.160 48 I CA 1.006 62.371 61.300 0.108 0.000 1.445 48 I CB -0.761 37.121 38.000 -0.197 0.000 1.086 48 I HN 0.435 nan 8.210 nan 0.000 0.433 49 G N 0.025 108.821 108.800 -0.007 0.000 2.527 49 G HA2 -0.245 3.667 3.960 -0.079 0.000 0.219 49 G HA3 -0.245 3.667 3.960 -0.079 0.000 0.219 49 G C 1.209 175.953 174.900 -0.261 0.000 1.117 49 G CA 0.529 45.525 45.100 -0.172 0.000 0.759 49 G HN 0.378 nan 8.290 nan 0.000 0.556 50 Y N -1.306 118.953 120.300 -0.068 0.000 2.500 50 Y HA 0.342 4.856 4.550 -0.061 0.000 0.270 50 Y C 0.877 176.473 175.900 -0.507 0.000 1.134 50 Y CA -0.352 57.559 58.100 -0.316 0.000 1.293 50 Y CB 0.295 38.465 38.460 -0.483 0.000 1.063 50 Y HN 0.167 nan 8.280 nan 0.000 0.534 51 F N -0.476 119.528 119.950 0.090 0.000 2.850 51 F HA 0.296 4.733 4.527 -0.151 0.000 0.306 51 F C 1.633 177.399 175.800 -0.056 0.000 1.162 51 F CA -0.661 57.345 58.000 0.010 0.000 1.327 51 F CB 0.052 39.067 39.000 0.024 0.000 0.953 51 F HN -0.165 nan 8.300 nan 0.000 0.507 52 K N 1.049 121.479 120.400 0.051 0.000 2.211 52 K HA -0.185 4.087 4.320 -0.079 0.000 0.204 52 K C 2.327 178.940 176.600 0.022 0.000 1.047 52 K CA 1.222 57.515 56.287 0.010 0.000 0.935 52 K CB 0.032 32.518 32.500 -0.022 0.000 0.728 52 K HN 0.278 nan 8.250 nan 0.000 0.452 53 R N 0.635 121.156 120.500 0.036 0.000 2.189 53 R HA -0.052 4.241 4.340 -0.079 0.000 0.223 53 R C 1.836 178.167 176.300 0.052 0.000 1.092 53 R CA 0.809 56.931 56.100 0.037 0.000 0.989 53 R CB -0.052 30.269 30.300 0.035 0.000 0.876 53 R HN 0.263 nan 8.270 nan 0.000 0.457 54 L N -0.176 121.094 121.223 0.079 0.000 2.478 54 L HA 0.117 4.409 4.340 -0.079 0.000 0.223 54 L C 1.413 178.302 176.870 0.032 0.000 1.140 54 L CA 0.502 55.385 54.840 0.071 0.000 0.842 54 L CB -0.511 41.607 42.059 0.097 0.000 0.953 54 L HN 0.510 nan 8.230 nan 0.000 0.452 55 G N 0.669 109.476 108.800 0.012 0.000 2.512 55 G HA2 -0.338 3.574 3.960 -0.079 0.000 0.254 55 G HA3 -0.338 3.574 3.960 -0.079 0.000 0.254 55 G C -0.199 174.684 174.900 -0.029 0.000 1.199 55 G CA 0.043 45.140 45.100 -0.006 0.000 0.941 55 G HN 0.271 nan 8.290 nan 0.000 0.569 56 D N 1.561 121.947 120.400 -0.023 0.000 2.441 56 D HA 0.301 4.893 4.640 -0.079 0.000 0.243 56 D C 2.004 178.283 176.300 -0.035 0.000 1.257 56 D CA 0.646 54.626 54.000 -0.033 0.000 1.027 56 D CB 0.369 41.158 40.800 -0.019 0.000 1.084 56 D HN 1.132 nan 8.370 nan 0.000 0.514 57 V N 1.649 121.516 119.914 -0.079 0.000 3.305 57 V HA -0.124 3.948 4.120 -0.079 0.000 0.269 57 V C 1.790 177.876 176.094 -0.014 0.000 1.157 57 V CA 1.409 63.667 62.300 -0.070 0.000 1.157 57 V CB -0.830 30.825 31.823 -0.279 0.000 0.772 57 V HN 0.459 nan 8.190 nan 0.000 0.498 58 S N -0.366 115.319 115.700 -0.026 0.000 2.522 58 S HA -0.084 4.338 4.470 -0.079 0.000 0.227 58 S C 1.768 176.374 174.600 0.011 0.000 0.986 58 S CA 0.941 59.141 58.200 -0.000 0.000 0.929 58 S CB -0.431 62.761 63.200 -0.012 0.000 0.769 58 S HN 0.719 nan 8.310 nan 0.000 0.529 59 Q N 1.093 120.899 119.800 0.010 0.000 2.378 59 Q HA 0.226 4.518 4.340 -0.079 0.000 0.205 59 Q C 1.680 177.693 176.000 0.021 0.000 0.954 59 Q CA 0.280 56.091 55.803 0.012 0.000 0.901 59 Q CB -0.453 28.291 28.738 0.010 0.000 0.981 59 Q HN 0.736 nan 8.270 nan 0.000 0.483 60 G N 1.538 110.359 108.800 0.035 0.000 2.611 60 G HA2 -0.478 3.434 3.960 -0.079 0.000 0.301 60 G HA3 -0.478 3.434 3.960 -0.079 0.000 0.301 60 G C 0.664 175.583 174.900 0.030 0.000 1.233 60 G CA 0.619 45.743 45.100 0.040 0.000 0.993 60 G HN 0.360 nan 8.290 nan 0.000 0.553 61 M N 1.070 120.680 119.600 0.017 0.000 2.146 61 M HA -0.003 4.430 4.480 -0.079 0.000 0.256 61 M C 2.657 178.967 176.300 0.016 0.000 1.075 61 M CA 3.119 58.426 55.300 0.012 0.000 1.082 61 M CB -0.751 31.849 32.600 0.001 0.000 1.355 61 M HN 1.405 nan 8.290 nan 0.000 0.402 62 A N -0.716 122.113 122.820 0.015 0.000 2.119 62 A HA -0.064 4.208 4.320 -0.079 0.000 0.217 62 A C 1.191 178.787 177.584 0.019 0.000 1.153 62 A CA 0.792 52.838 52.037 0.014 0.000 0.692 62 A CB -1.130 17.876 19.000 0.010 0.000 0.799 62 A HN 0.728 nan 8.150 nan 0.000 0.458 63 N N 0.439 119.155 118.700 0.026 0.000 2.415 63 N HA 0.080 4.773 4.740 -0.079 0.000 0.246 63 N C -0.076 175.458 175.510 0.040 0.000 1.078 63 N CA -0.366 52.703 53.050 0.031 0.000 0.942 63 N CB 0.448 38.956 38.487 0.035 0.000 1.140 63 N HN 0.126 nan 8.380 nan 0.000 0.501 64 D N 3.201 123.622 120.400 0.036 0.000 2.133 64 D HA -0.226 4.366 4.640 -0.079 0.000 0.192 64 D C 1.241 177.576 176.300 0.059 0.000 1.001 64 D CA 1.584 55.609 54.000 0.041 0.000 0.844 64 D CB 0.203 41.023 40.800 0.034 0.000 0.944 64 D HN 0.630 nan 8.370 nan 0.000 0.447 65 K N -0.043 120.395 120.400 0.063 0.000 2.057 65 K HA -0.121 4.152 4.320 -0.079 0.000 0.207 65 K C 2.149 178.823 176.600 0.123 0.000 1.049 65 K CA 0.442 56.781 56.287 0.086 0.000 0.931 65 K CB -0.246 32.299 32.500 0.074 0.000 0.714 65 K HN 0.050 nan 8.250 nan 0.000 0.440 66 L N 1.623 122.910 121.223 0.108 0.000 2.027 66 L HA -0.131 4.161 4.340 -0.079 0.000 0.206 66 L C 2.396 179.345 176.870 0.132 0.000 1.074 66 L CA 1.604 56.525 54.840 0.135 0.000 0.745 66 L CB -0.415 41.708 42.059 0.106 0.000 0.898 66 L HN 0.025 nan 8.230 nan 0.000 0.433 67 R N -0.744 119.807 120.500 0.085 0.000 2.081 67 R HA -0.123 4.169 4.340 -0.079 0.000 0.235 67 R C 2.176 178.519 176.300 0.071 0.000 1.131 67 R CA 1.413 57.549 56.100 0.060 0.000 0.960 67 R CB -0.777 29.548 30.300 0.042 0.000 0.856 67 R HN 0.549 nan 8.270 nan 0.000 0.436 68 G N -0.703 108.151 108.800 0.090 0.000 2.422 68 G HA2 -0.337 3.575 3.960 -0.079 0.000 0.218 68 G HA3 -0.337 3.575 3.960 -0.079 0.000 0.218 68 G C 1.241 176.213 174.900 0.120 0.000 1.146 68 G CA 1.277 46.433 45.100 0.094 0.000 0.769 68 G HN 0.517 nan 8.290 nan 0.000 0.547 69 H N 0.926 120.042 119.070 0.075 0.000 2.363 69 H HA 0.040 4.555 4.556 -0.067 0.000 0.301 69 H C 2.687 178.061 175.328 0.077 0.000 1.074 69 H CA 1.898 58.003 56.048 0.095 0.000 1.354 69 H CB -0.119 29.717 29.762 0.123 0.000 1.397 69 H HN 0.256 nan 8.280 nan 0.000 0.516 70 S N 0.087 115.721 115.700 -0.109 0.000 2.368 70 S HA -0.112 4.310 4.470 -0.079 0.000 0.225 70 S C 2.270 176.800 174.600 -0.116 0.000 1.030 70 S CA 1.420 59.517 58.200 -0.171 0.000 0.999 70 S CB -0.229 62.935 63.200 -0.060 0.000 0.844 70 S HN 0.422 nan 8.310 nan 0.000 0.459 71 I N 1.409 121.965 120.570 -0.023 0.000 2.252 71 I HA -0.157 3.966 4.170 -0.079 0.000 0.245 71 I C 2.399 178.605 176.117 0.149 0.000 1.102 71 I CA 1.109 62.444 61.300 0.058 0.000 1.385 71 I CB -0.772 37.296 38.000 0.113 0.000 1.064 71 I HN 0.259 nan 8.210 nan 0.000 0.414 72 T N 1.325 115.931 114.554 0.087 0.000 2.867 72 T HA -0.144 4.158 4.350 -0.079 0.000 0.268 72 T C 1.941 176.677 174.700 0.059 0.000 1.057 72 T CA 1.038 63.208 62.100 0.117 0.000 1.136 72 T CB -0.257 68.646 68.868 0.058 0.000 0.874 72 T HN 0.329 nan 8.240 nan 0.000 0.466 73 L N 0.434 121.601 121.223 -0.092 0.000 2.093 73 L HA -0.065 4.228 4.340 -0.079 0.000 0.208 73 L C 2.235 179.080 176.870 -0.041 0.000 1.085 73 L CA 1.226 56.006 54.840 -0.100 0.000 0.755 73 L CB -0.322 41.603 42.059 -0.223 0.000 0.904 73 L HN 0.164 nan 8.230 nan 0.000 0.435 74 M N -1.163 118.421 119.600 -0.027 0.000 2.213 74 M HA -0.211 4.221 4.480 -0.079 0.000 0.263 74 M C 2.073 178.345 176.300 -0.047 0.000 1.062 74 M CA 1.620 56.928 55.300 0.014 0.000 1.105 74 M CB -1.218 31.344 32.600 -0.064 0.000 1.385 74 M HN 0.299 nan 8.290 nan 0.000 0.417 75 Y N 0.086 120.397 120.300 0.019 0.000 2.561 75 Y HA 0.052 4.553 4.550 -0.081 0.000 0.291 75 Y C 2.429 178.231 175.900 -0.163 0.000 1.141 75 Y CA 0.909 58.997 58.100 -0.020 0.000 1.303 75 Y CB -0.668 37.785 38.460 -0.013 0.000 1.015 75 Y HN 0.246 nan 8.280 nan 0.000 0.547 76 A N -0.247 122.492 122.820 -0.135 0.000 1.898 76 A HA -0.058 4.215 4.320 -0.079 0.000 0.214 76 A C 2.105 179.160 177.584 -0.881 0.000 1.183 76 A CA 1.017 52.780 52.037 -0.456 0.000 0.622 76 A CB -0.795 17.994 19.000 -0.352 0.000 0.824 76 A HN 0.422 nan 8.150 nan 0.000 0.444 77 L N -0.802 120.086 121.223 -0.558 0.000 2.093 77 L HA -0.205 4.087 4.340 -0.079 0.000 0.208 77 L C 2.808 179.214 176.870 -0.773 0.000 1.085 77 L CA 1.623 56.127 54.840 -0.561 0.000 0.755 77 L CB -0.480 41.405 42.059 -0.290 0.000 0.904 77 L HN 0.483 nan 8.230 nan 0.000 0.435 78 Q N 0.748 120.185 119.800 -0.605 0.000 2.124 78 Q HA -0.234 4.059 4.340 -0.079 0.000 0.202 78 Q C 1.985 177.815 176.000 -0.283 0.000 0.977 78 Q CA 1.825 57.375 55.803 -0.421 0.000 0.850 78 Q CB -0.265 28.484 28.738 0.017 0.000 0.901 78 Q HN 0.343 nan 8.270 nan 0.000 0.429 79 N N -0.603 117.943 118.700 -0.257 0.000 2.058 79 N HA -0.137 4.556 4.740 -0.079 0.000 0.191 79 N C 1.343 176.820 175.510 -0.055 0.000 1.037 79 N CA 1.458 54.419 53.050 -0.148 0.000 0.848 79 N CB -0.322 38.057 38.487 -0.179 0.000 1.021 79 N HN 0.253 nan 8.380 nan 0.000 0.422 80 F N 1.402 121.245 119.950 -0.179 0.000 2.126 80 F HA -0.080 4.398 4.527 -0.081 0.000 0.299 80 F C 2.336 177.982 175.800 -0.257 0.000 1.096 80 F CA 0.333 58.212 58.000 -0.202 0.000 1.255 80 F CB -0.906 37.969 39.000 -0.208 0.000 0.997 80 F HN 0.047 nan 8.300 nan 0.000 0.479 81 I N 0.126 120.580 120.570 -0.193 0.000 2.286 81 I HA -0.234 3.888 4.170 -0.079 0.000 0.248 81 I C 1.837 177.864 176.117 -0.151 0.000 1.115 81 I CA 1.374 62.504 61.300 -0.283 0.000 1.392 81 I CB -1.217 36.436 38.000 -0.577 0.000 1.065 81 I HN 0.094 nan 8.210 nan 0.000 0.418 82 D N 0.455 120.789 120.400 -0.111 0.000 2.269 82 D HA -0.117 4.475 4.640 -0.079 0.000 0.208 82 D C 1.832 178.118 176.300 -0.024 0.000 0.963 82 D CA 0.750 54.725 54.000 -0.041 0.000 0.864 82 D CB 0.042 40.835 40.800 -0.013 0.000 0.936 82 D HN 0.376 nan 8.370 nan 0.000 0.505 83 Q N -0.158 119.629 119.800 -0.022 0.000 2.247 83 Q HA 0.182 4.474 4.340 -0.079 0.000 0.204 83 Q C 2.198 178.173 176.000 -0.042 0.000 0.872 83 Q CA -0.156 55.638 55.803 -0.016 0.000 0.951 83 Q CB 0.408 29.150 28.738 0.006 0.000 1.099 83 Q HN 0.358 nan 8.270 nan 0.000 0.501 84 L N 0.705 121.891 121.223 -0.061 0.000 2.129 84 L HA -0.203 4.090 4.340 -0.079 0.000 0.212 84 L C 1.205 178.041 176.870 -0.057 0.000 1.087 84 L CA 1.212 56.005 54.840 -0.079 0.000 0.757 84 L CB -0.182 41.818 42.059 -0.098 0.000 0.896 84 L HN 0.117 nan 8.230 nan 0.000 0.434 85 D N -0.586 119.792 120.400 -0.037 0.000 2.349 85 D HA -0.026 4.566 4.640 -0.079 0.000 0.224 85 D C 0.511 176.802 176.300 -0.015 0.000 1.029 85 D CA 0.490 54.476 54.000 -0.023 0.000 0.879 85 D CB 0.034 40.826 40.800 -0.014 0.000 0.906 85 D HN 0.177 nan 8.370 nan 0.000 0.528 86 N N 0.530 119.219 118.700 -0.017 0.000 2.716 86 N HA 0.132 4.824 4.740 -0.079 0.000 0.253 86 N C -2.208 173.297 175.510 -0.009 0.000 1.170 86 N CA -1.682 51.366 53.050 -0.004 0.000 0.807 86 N CB 1.881 40.368 38.487 0.001 0.000 1.183 86 N HN -0.283 nan 8.380 nan 0.000 0.524 87 P HA -0.147 nan 4.420 nan 0.000 0.218 87 P C 0.642 177.939 177.300 -0.005 0.000 1.150 87 P CA 1.210 64.311 63.100 0.002 0.000 0.841 87 P CB 0.488 32.240 31.700 0.087 0.000 0.784 88 D N -0.965 119.477 120.400 0.070 0.000 2.117 88 D HA -0.130 4.463 4.640 -0.079 0.000 0.198 88 D C 1.432 177.725 176.300 -0.011 0.000 0.982 88 D CA 1.153 55.203 54.000 0.083 0.000 0.828 88 D CB -0.509 40.354 40.800 0.104 0.000 0.967 88 D HN 0.202 nan 8.370 nan 0.000 0.464 89 D N 0.401 120.792 120.400 -0.015 0.000 2.137 89 D HA -0.082 4.510 4.640 -0.079 0.000 0.202 89 D C 2.198 178.467 176.300 -0.051 0.000 0.970 89 D CA 0.115 54.103 54.000 -0.021 0.000 0.837 89 D CB -0.344 40.454 40.800 -0.004 0.000 0.981 89 D HN 0.101 nan 8.370 nan 0.000 0.475 90 L N 0.794 121.968 121.223 -0.081 0.000 2.042 90 L HA -0.159 4.133 4.340 -0.079 0.000 0.210 90 L C 2.108 178.850 176.870 -0.213 0.000 1.076 90 L CA 1.387 56.149 54.840 -0.130 0.000 0.749 90 L CB -0.378 41.584 42.059 -0.161 0.000 0.893 90 L HN -0.129 nan 8.230 nan 0.000 0.432 91 V N -0.413 119.339 119.914 -0.271 0.000 2.270 91 V HA -0.322 3.750 4.120 -0.079 0.000 0.245 91 V C 2.869 178.827 176.094 -0.226 0.000 1.043 91 V CA 1.618 63.700 62.300 -0.364 0.000 1.014 91 V CB -0.993 30.422 31.823 -0.681 0.000 0.645 91 V HN 0.844 nan 8.190 nan 0.000 0.447 92 C N -0.747 118.467 119.300 -0.143 0.000 2.411 92 C HA -0.085 4.327 4.460 -0.079 0.000 0.279 92 C C 2.519 177.488 174.990 -0.035 0.000 1.288 92 C CA 0.617 59.593 59.018 -0.068 0.000 1.764 92 C CB -1.476 26.248 27.740 -0.027 0.000 1.974 92 C HN 0.322 nan 8.230 nan 0.000 0.498 93 V N 0.991 120.893 119.914 -0.019 0.000 2.379 93 V HA -0.113 3.960 4.120 -0.079 0.000 0.245 93 V C 2.875 179.033 176.094 0.106 0.000 1.044 93 V CA 2.039 64.384 62.300 0.075 0.000 1.036 93 V CB -0.458 31.453 31.823 0.146 0.000 0.664 93 V HN 0.531 nan 8.190 nan 0.000 0.453 94 V N -0.053 119.812 119.914 -0.082 0.000 2.407 94 V HA -0.241 3.831 4.120 -0.079 0.000 0.248 94 V C 2.371 178.396 176.094 -0.115 0.000 1.055 94 V CA 1.944 64.109 62.300 -0.225 0.000 1.049 94 V CB -0.599 30.942 31.823 -0.469 0.000 0.662 94 V HN 0.623 nan 8.190 nan 0.000 0.455 95 E N -0.053 120.082 120.200 -0.108 0.000 2.204 95 E HA -0.251 4.051 4.350 -0.079 0.000 0.194 95 E C 2.161 178.751 176.600 -0.016 0.000 0.989 95 E CA 1.086 57.440 56.400 -0.076 0.000 0.824 95 E CB -0.069 29.584 29.700 -0.079 0.000 0.756 95 E HN 0.437 nan 8.360 nan 0.000 0.477 96 K N 1.162 121.573 120.400 0.018 0.000 2.001 96 K HA -0.116 4.156 4.320 -0.079 0.000 0.208 96 K C 1.931 178.583 176.600 0.087 0.000 1.048 96 K CA 1.122 57.438 56.287 0.050 0.000 0.932 96 K CB -0.580 31.957 32.500 0.062 0.000 0.715 96 K HN -0.074 nan 8.250 nan 0.000 0.437 97 V N 1.143 121.137 119.914 0.134 0.000 2.407 97 V HA -0.222 3.850 4.120 -0.079 0.000 0.248 97 V C 2.347 178.560 176.094 0.197 0.000 1.055 97 V CA 2.001 64.420 62.300 0.199 0.000 1.049 97 V CB -0.832 31.171 31.823 0.300 0.000 0.662 97 V HN 0.530 nan 8.190 nan 0.000 0.455 98 A N -0.456 122.395 122.820 0.052 0.000 2.015 98 A HA -0.128 4.145 4.320 -0.079 0.000 0.219 98 A C 2.361 179.986 177.584 0.068 0.000 1.163 98 A CA 1.682 53.712 52.037 -0.011 0.000 0.646 98 A CB -0.538 18.386 19.000 -0.127 0.000 0.806 98 A HN 0.344 nan 8.150 nan 0.000 0.448 99 V N 1.215 121.166 119.914 0.062 0.000 2.231 99 V HA -0.339 3.733 4.120 -0.079 0.000 0.250 99 V C 2.279 178.405 176.094 0.055 0.000 1.058 99 V CA 2.350 64.677 62.300 0.046 0.000 1.022 99 V CB -0.896 30.949 31.823 0.037 0.000 0.640 99 V HN 0.592 nan 8.190 nan 0.000 0.445 100 N N -0.748 117.996 118.700 0.073 0.000 2.309 100 N HA -0.130 4.562 4.740 -0.079 0.000 0.182 100 N C 1.686 177.157 175.510 -0.065 0.000 1.018 100 N CA 1.266 54.315 53.050 -0.002 0.000 0.876 100 N CB -0.367 38.099 38.487 -0.036 0.000 0.972 100 N HN 0.655 nan 8.380 nan 0.000 0.434 101 H N 0.094 119.172 119.070 0.013 0.000 2.502 101 H HA 0.209 4.716 4.556 -0.082 0.000 0.283 101 H C 1.968 177.282 175.328 -0.023 0.000 1.015 101 H CA 0.455 56.505 56.048 0.002 0.000 1.298 101 H CB 0.139 29.912 29.762 0.018 0.000 1.411 101 H HN 0.174 nan 8.280 nan 0.000 0.556 102 I N -0.389 120.227 120.570 0.076 0.000 2.286 102 I HA -0.196 3.926 4.170 -0.079 0.000 0.245 102 I C 1.875 178.005 176.117 0.022 0.000 1.104 102 I CA 1.159 62.478 61.300 0.032 0.000 1.397 102 I CB -0.154 37.854 38.000 0.013 0.000 1.072 102 I HN 0.201 nan 8.210 nan 0.000 0.417 103 T N 0.691 115.252 114.554 0.013 0.000 2.881 103 T HA -0.118 4.184 4.350 -0.079 0.000 0.270 103 T C 1.784 176.487 174.700 0.004 0.000 1.068 103 T CA 1.108 63.211 62.100 0.005 0.000 1.131 103 T CB -0.211 68.655 68.868 -0.005 0.000 0.871 103 T HN 0.311 nan 8.240 nan 0.000 0.479 104 R N 0.754 121.250 120.500 -0.007 0.000 2.313 104 R HA 0.164 4.456 4.340 -0.079 0.000 0.199 104 R C 0.311 176.647 176.300 0.061 0.000 0.958 104 R CA 0.124 56.225 56.100 0.002 0.000 1.047 104 R CB 0.023 30.280 30.300 -0.072 0.000 0.955 104 R HN 0.311 nan 8.270 nan 0.000 0.481 105 K N 0.645 121.077 120.400 0.053 0.000 3.125 105 K HA -0.152 4.120 4.320 -0.079 0.000 0.268 105 K C -0.766 175.886 176.600 0.087 0.000 1.078 105 K CA 0.510 56.844 56.287 0.078 0.000 0.775 105 K CB -1.489 31.073 32.500 0.105 0.000 1.253 105 K HN 0.260 nan 8.250 nan 0.000 0.486 106 I N 1.941 122.526 120.570 0.024 0.000 2.291 106 I HA 0.048 4.170 4.170 -0.079 0.000 0.290 106 I C 1.152 177.293 176.117 0.040 0.000 1.050 106 I CA -0.498 60.786 61.300 -0.027 0.000 1.245 106 I CB 1.035 39.016 38.000 -0.032 0.000 1.405 106 I HN 0.241 nan 8.210 nan 0.000 0.478 107 S N 4.895 120.630 115.700 0.058 0.000 2.606 107 S HA 0.312 4.734 4.470 -0.079 0.000 0.257 107 S C 1.350 175.993 174.600 0.071 0.000 1.327 107 S CA -0.048 58.186 58.200 0.056 0.000 0.984 107 S CB 1.437 64.677 63.200 0.067 0.000 0.941 107 S HN 0.671 nan 8.310 nan 0.000 0.576 108 A N 1.086 123.933 122.820 0.044 0.000 1.930 108 A HA 0.238 4.510 4.320 -0.079 0.000 0.217 108 A C 2.398 180.051 177.584 0.115 0.000 1.175 108 A CA 1.543 53.612 52.037 0.054 0.000 0.627 108 A CB -1.666 17.339 19.000 0.009 0.000 0.815 108 A HN 1.321 nan 8.150 nan 0.000 0.443 109 A N -0.281 122.592 122.820 0.089 0.000 1.933 109 A HA -0.135 4.137 4.320 -0.079 0.000 0.218 109 A C 1.963 179.613 177.584 0.109 0.000 1.175 109 A CA 2.085 54.176 52.037 0.089 0.000 0.628 109 A CB -0.425 18.617 19.000 0.071 0.000 0.814 109 A HN 0.520 nan 8.150 nan 0.000 0.444 110 E N -0.908 119.363 120.200 0.119 0.000 2.072 110 E HA -0.139 4.163 4.350 -0.079 0.000 0.191 110 E C 1.597 178.271 176.600 0.123 0.000 0.985 110 E CA 1.189 57.659 56.400 0.118 0.000 0.801 110 E CB -0.440 29.320 29.700 0.099 0.000 0.750 110 E HN 0.545 nan 8.360 nan 0.000 0.452 111 F N 0.174 120.122 119.950 -0.003 0.000 2.186 111 F HA 0.037 4.517 4.527 -0.077 0.000 0.299 111 F C 2.054 177.863 175.800 0.015 0.000 1.090 111 F CA 1.715 59.711 58.000 -0.006 0.000 1.307 111 F CB -0.528 38.451 39.000 -0.034 0.000 1.019 111 F HN 0.155 nan 8.300 nan 0.000 0.489 112 G N -0.075 108.836 108.800 0.185 0.000 2.501 112 G HA2 -0.272 3.640 3.960 -0.079 0.000 0.220 112 G HA3 -0.272 3.640 3.960 -0.079 0.000 0.220 112 G C 1.627 176.542 174.900 0.024 0.000 1.114 112 G CA 0.574 45.737 45.100 0.104 0.000 0.757 112 G HN 0.337 nan 8.290 nan 0.000 0.559 113 K N -0.515 119.889 120.400 0.007 0.000 2.442 113 K HA 0.028 4.300 4.320 -0.079 0.000 0.198 113 K C 1.891 178.460 176.600 -0.051 0.000 1.044 113 K CA 0.187 56.474 56.287 -0.001 0.000 0.948 113 K CB -0.027 32.492 32.500 0.032 0.000 0.762 113 K HN 0.350 nan 8.250 nan 0.000 0.472 114 I N 1.460 121.955 120.570 -0.125 0.000 3.111 114 I HA -0.140 3.983 4.170 -0.079 0.000 0.272 114 I C 1.035 177.096 176.117 -0.092 0.000 1.268 114 I CA 0.990 62.193 61.300 -0.161 0.000 1.467 114 I CB -0.255 37.560 38.000 -0.308 0.000 1.087 114 I HN 0.132 nan 8.210 nan 0.000 0.467 115 N N 0.057 118.734 118.700 -0.038 0.000 2.120 115 N HA -0.129 4.563 4.740 -0.079 0.000 0.188 115 N C 1.955 177.459 175.510 -0.009 0.000 1.024 115 N CA 1.106 54.159 53.050 0.005 0.000 0.852 115 N CB -0.412 38.099 38.487 0.040 0.000 1.003 115 N HN 0.487 nan 8.380 nan 0.000 0.424 116 G N 1.768 110.560 108.800 -0.014 0.000 2.480 116 G HA2 -0.177 3.735 3.960 -0.079 0.000 0.216 116 G HA3 -0.177 3.735 3.960 -0.079 0.000 0.216 116 G C -0.818 174.058 174.900 -0.040 0.000 1.200 116 G CA 0.695 45.786 45.100 -0.015 0.000 0.782 116 G HN 0.269 nan 8.290 nan 0.000 0.554 117 P HA -0.091 nan 4.420 nan 0.000 0.215 117 P C 1.968 179.199 177.300 -0.116 0.000 1.157 117 P CA 0.883 63.925 63.100 -0.097 0.000 0.874 117 P CB -0.081 31.541 31.700 -0.130 0.000 0.790 118 I N -0.535 119.958 120.570 -0.129 0.000 2.163 118 I HA -0.291 3.832 4.170 -0.079 0.000 0.243 118 I C 2.510 178.532 176.117 -0.158 0.000 1.085 118 I CA 1.609 62.794 61.300 -0.193 0.000 1.347 118 I CB -0.522 37.366 38.000 -0.186 0.000 1.044 118 I HN -0.046 nan 8.210 nan 0.000 0.408 119 K N 1.501 121.858 120.400 -0.072 0.000 2.032 119 K HA -0.235 4.038 4.320 -0.079 0.000 0.209 119 K C 2.131 178.716 176.600 -0.025 0.000 1.048 119 K CA 1.675 57.949 56.287 -0.021 0.000 0.927 119 K CB -0.002 32.508 32.500 0.015 0.000 0.712 119 K HN 0.202 nan 8.250 nan 0.000 0.441 120 K N 0.100 120.477 120.400 -0.040 0.000 2.057 120 K HA -0.095 4.178 4.320 -0.079 0.000 0.207 120 K C 2.041 178.611 176.600 -0.051 0.000 1.049 120 K CA 1.432 57.698 56.287 -0.036 0.000 0.931 120 K CB -0.047 32.430 32.500 -0.040 0.000 0.714 120 K HN 0.007 nan 8.250 nan 0.000 0.440 121 V N 1.955 121.815 119.914 -0.089 0.000 2.407 121 V HA -0.225 3.847 4.120 -0.079 0.000 0.248 121 V C 2.211 178.254 176.094 -0.086 0.000 1.055 121 V CA 1.509 63.744 62.300 -0.107 0.000 1.049 121 V CB -0.395 31.329 31.823 -0.165 0.000 0.662 121 V HN 0.275 nan 8.190 nan 0.000 0.455 122 L N 0.031 121.199 121.223 -0.093 0.000 2.083 122 L HA -0.141 4.152 4.340 -0.079 0.000 0.209 122 L C 2.666 179.610 176.870 0.123 0.000 1.083 122 L CA 1.537 56.376 54.840 -0.003 0.000 0.752 122 L CB -0.680 41.361 42.059 -0.029 0.000 0.899 122 L HN 0.362 nan 8.230 nan 0.000 0.433 123 A N -0.220 122.633 122.820 0.055 0.000 2.015 123 A HA -0.178 4.094 4.320 -0.079 0.000 0.219 123 A C 2.472 180.058 177.584 0.003 0.000 1.163 123 A CA 1.589 53.650 52.037 0.040 0.000 0.646 123 A CB -0.566 18.448 19.000 0.025 0.000 0.806 123 A HN 0.515 nan 8.150 nan 0.000 0.448 124 S N -0.784 114.912 115.700 -0.007 0.000 2.474 124 S HA -0.048 4.374 4.470 -0.079 0.000 0.235 124 S C 1.367 175.949 174.600 -0.030 0.000 0.997 124 S CA 1.158 59.343 58.200 -0.025 0.000 0.949 124 S CB -0.070 63.108 63.200 -0.036 0.000 0.766 124 S HN 0.390 nan 8.310 nan 0.000 0.517 125 K N 1.192 121.593 120.400 0.003 0.000 2.373 125 K HA 0.261 4.533 4.320 -0.079 0.000 0.202 125 K C -0.146 176.325 176.600 -0.214 0.000 1.025 125 K CA -0.090 56.190 56.287 -0.011 0.000 1.115 125 K CB -0.130 32.480 32.500 0.183 0.000 0.858 125 K HN 0.362 nan 8.250 nan 0.000 0.525 126 N N 0.459 119.053 118.700 -0.177 0.000 2.816 126 N HA -0.167 4.526 4.740 -0.079 0.000 0.247 126 N C -1.240 174.006 175.510 -0.439 0.000 1.100 126 N CA 0.547 53.433 53.050 -0.272 0.000 0.687 126 N CB -1.749 36.558 38.487 -0.300 0.000 1.003 126 N HN 0.074 nan 8.380 nan 0.000 0.554 127 F N 0.978 120.882 119.950 -0.077 0.000 2.347 127 F HA 0.519 4.998 4.527 -0.080 0.000 0.366 127 F C 1.655 177.522 175.800 0.111 0.000 1.107 127 F CA -0.359 57.595 58.000 -0.077 0.000 1.058 127 F CB 1.108 39.963 39.000 -0.242 0.000 1.236 127 F HN 0.037 nan 8.300 nan 0.000 0.456 128 G N 2.015 111.022 108.800 0.345 0.000 2.590 128 G HA2 -0.034 3.878 3.960 -0.079 0.000 0.276 128 G HA3 -0.034 3.878 3.960 -0.079 0.000 0.276 128 G C 0.757 175.821 174.900 0.272 0.000 1.337 128 G CA -0.371 44.882 45.100 0.255 0.000 1.030 128 G HN 0.576 nan 8.290 nan 0.000 0.534 129 D N -0.658 119.841 120.400 0.166 0.000 2.182 129 D HA -0.139 4.453 4.640 -0.079 0.000 0.201 129 D C 2.070 178.444 176.300 0.123 0.000 0.986 129 D CA 1.126 55.204 54.000 0.131 0.000 0.847 129 D CB -0.052 40.797 40.800 0.081 0.000 0.942 129 D HN 0.571 nan 8.370 nan 0.000 0.467 130 K N 0.269 120.721 120.400 0.086 0.000 2.044 130 K HA -0.221 4.052 4.320 -0.079 0.000 0.210 130 K C 1.956 178.515 176.600 -0.069 0.000 1.049 130 K CA 1.278 57.538 56.287 -0.046 0.000 0.927 130 K CB -0.204 32.197 32.500 -0.166 0.000 0.713 130 K HN 0.154 nan 8.250 nan 0.000 0.443 131 Y N 0.068 120.477 120.300 0.182 0.000 2.337 131 Y HA 0.033 4.535 4.550 -0.080 0.000 0.293 131 Y C 2.376 178.457 175.900 0.302 0.000 1.123 131 Y CA 0.851 59.098 58.100 0.245 0.000 1.201 131 Y CB -0.268 38.364 38.460 0.286 0.000 1.011 131 Y HN 0.209 nan 8.280 nan 0.000 0.545 132 A N 0.597 123.624 122.820 0.345 0.000 1.902 132 A HA -0.187 4.085 4.320 -0.079 0.000 0.217 132 A C 2.011 179.730 177.584 0.225 0.000 1.181 132 A CA 1.826 54.017 52.037 0.257 0.000 0.623 132 A CB -0.582 18.516 19.000 0.163 0.000 0.818 132 A HN 0.432 nan 8.150 nan 0.000 0.443 133 N N 0.592 119.385 118.700 0.154 0.000 2.188 133 N HA -0.085 4.607 4.740 -0.079 0.000 0.184 133 N C 1.897 177.458 175.510 0.084 0.000 1.018 133 N CA 1.385 54.492 53.050 0.096 0.000 0.858 133 N CB -0.521 37.995 38.487 0.048 0.000 0.989 133 N HN 0.478 nan 8.380 nan 0.000 0.426 134 A N 0.595 123.467 122.820 0.086 0.000 1.877 134 A HA -0.124 4.148 4.320 -0.079 0.000 0.216 134 A C 1.992 179.555 177.584 -0.034 0.000 1.186 134 A CA 1.081 53.113 52.037 -0.008 0.000 0.620 134 A CB -1.089 17.886 19.000 -0.042 0.000 0.822 134 A HN 0.354 nan 8.150 nan 0.000 0.443 135 W N -0.345 120.979 121.300 0.040 0.000 2.402 135 W HA 0.063 4.676 4.660 -0.078 0.000 0.286 135 W C 2.676 179.213 176.519 0.029 0.000 1.221 135 W CA 1.204 58.572 57.345 0.038 0.000 1.257 135 W CB -0.133 29.358 29.460 0.051 0.000 1.120 135 W HN 0.394 nan 8.180 nan 0.000 0.551 136 A N 0.341 123.297 122.820 0.226 0.000 1.972 136 A HA -0.192 4.080 4.320 -0.079 0.000 0.219 136 A C 1.887 179.518 177.584 0.079 0.000 1.169 136 A CA 1.564 53.686 52.037 0.142 0.000 0.635 136 A CB -0.500 18.563 19.000 0.106 0.000 0.810 136 A HN 0.305 nan 8.150 nan 0.000 0.446 137 K N -0.972 119.447 120.400 0.033 0.000 2.155 137 K HA -0.030 4.243 4.320 -0.079 0.000 0.203 137 K C 1.827 178.394 176.600 -0.057 0.000 1.052 137 K CA 1.082 57.356 56.287 -0.022 0.000 0.948 137 K CB -0.243 32.227 32.500 -0.050 0.000 0.728 137 K HN 0.401 nan 8.250 nan 0.000 0.448 138 L N 0.821 122.001 121.223 -0.073 0.000 2.072 138 L HA -0.090 4.202 4.340 -0.079 0.000 0.205 138 L C 1.929 178.776 176.870 -0.037 0.000 1.079 138 L CA 1.411 56.179 54.840 -0.120 0.000 0.752 138 L CB -0.275 41.663 42.059 -0.202 0.000 0.906 138 L HN -0.147 nan 8.230 nan 0.000 0.436 139 V N 0.301 120.270 119.914 0.092 0.000 2.594 139 V HA -0.253 3.819 4.120 -0.079 0.000 0.253 139 V C 2.751 178.905 176.094 0.099 0.000 1.069 139 V CA 1.410 63.819 62.300 0.182 0.000 1.082 139 V CB -1.234 30.727 31.823 0.230 0.000 0.680 139 V HN 0.600 nan 8.190 nan 0.000 0.469 140 A N -0.334 122.505 122.820 0.031 0.000 2.015 140 A HA -0.099 4.173 4.320 -0.079 0.000 0.219 140 A C 2.330 179.869 177.584 -0.074 0.000 1.163 140 A CA 1.634 53.667 52.037 -0.007 0.000 0.646 140 A CB -0.407 18.588 19.000 -0.009 0.000 0.806 140 A HN 0.367 nan 8.150 nan 0.000 0.448 141 V N -0.370 119.471 119.914 -0.122 0.000 2.358 141 V HA -0.209 3.864 4.120 -0.079 0.000 0.246 141 V C 2.535 178.484 176.094 -0.241 0.000 1.047 141 V CA 1.961 64.145 62.300 -0.193 0.000 1.035 141 V CB -0.810 30.854 31.823 -0.265 0.000 0.658 141 V HN 0.374 nan 8.190 nan 0.000 0.452 142 V N -0.358 119.397 119.914 -0.266 0.000 2.358 142 V HA -0.296 3.777 4.120 -0.079 0.000 0.246 142 V C 2.442 178.304 176.094 -0.387 0.000 1.047 142 V CA 1.896 63.972 62.300 -0.373 0.000 1.035 142 V CB -0.827 30.744 31.823 -0.420 0.000 0.658 142 V HN 0.556 nan 8.190 nan 0.000 0.452 143 Q N 0.026 119.670 119.800 -0.259 0.000 2.181 143 Q HA -0.162 4.130 4.340 -0.079 0.000 0.205 143 Q C 2.319 178.233 176.000 -0.143 0.000 0.980 143 Q CA 1.628 57.323 55.803 -0.181 0.000 0.862 143 Q CB -0.390 28.329 28.738 -0.031 0.000 0.905 143 Q HN 0.689 nan 8.270 nan 0.000 0.429 144 A N 0.504 123.243 122.820 -0.135 0.000 2.119 144 A HA 0.046 4.318 4.320 -0.079 0.000 0.217 144 A C 2.033 179.547 177.584 -0.117 0.000 1.153 144 A CA 1.257 53.230 52.037 -0.105 0.000 0.692 144 A CB -0.232 18.708 19.000 -0.099 0.000 0.799 144 A HN 0.353 nan 8.150 nan 0.000 0.458 145 A N -1.020 121.702 122.820 -0.164 0.000 2.238 145 A HA 0.517 4.789 4.320 -0.079 0.000 0.210 145 A C 0.944 178.445 177.584 -0.138 0.000 1.179 145 A CA -0.114 51.833 52.037 -0.152 0.000 0.827 145 A CB -0.125 18.764 19.000 -0.186 0.000 0.856 145 A HN 0.409 nan 8.150 nan 0.000 0.488 146 L N 0.000 121.128 121.223 -0.158 0.000 2.949 146 L HA 0.000 4.292 4.340 -0.079 0.000 0.249 146 L CA 0.000 54.764 54.840 -0.126 0.000 0.813 146 L CB 0.000 41.955 42.059 -0.173 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502