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 3hx2_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSQIRQNYST DVEAAVNSLV NLYLQASYTY LSLGFYFDRD DVALEGVSHF DATA SEQUENCE FRELAEEKRE GYERLLKMQN QRGGRALFQD IKKPAEDEWG KTPDAMKAAM DATA SEQUENCE ALEKKLNQAL LDLHALGSAR TDPHLCDFLE THFLDEEVKL IKKMGDHLTN DATA SEQUENCE LHRLGGPE 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 0.000 174.600 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 S N 1.117 116.819 115.700 0.003 0.000 2.442 3 S HA 0.344 4.813 4.470 -0.002 0.000 0.297 3 S C 0.884 175.482 174.600 -0.003 0.000 1.131 3 S CA -0.090 58.111 58.200 0.002 0.000 1.092 3 S CB 1.269 64.474 63.200 0.008 0.000 0.998 3 S HN 0.659 nan 8.310 nan 0.000 0.478 4 Q N 3.553 123.350 119.800 -0.006 0.000 2.133 4 Q HA -0.189 4.150 4.340 -0.002 0.000 0.208 4 Q C 1.560 177.552 176.000 -0.012 0.000 0.991 4 Q CA 2.582 58.380 55.803 -0.008 0.000 0.867 4 Q CB -0.248 28.484 28.738 -0.009 0.000 0.911 4 Q HN 0.960 nan 8.270 nan 0.000 0.417 5 I N -2.509 118.049 120.570 -0.020 0.000 3.645 5 I HA 0.155 4.324 4.170 -0.002 0.000 0.300 5 I C 0.812 176.908 176.117 -0.035 0.000 1.260 5 I CA -0.395 60.886 61.300 -0.030 0.000 1.365 5 I CB -0.072 37.901 38.000 -0.044 0.000 1.077 5 I HN -0.066 nan 8.210 nan 0.000 0.439 6 R N 2.948 123.435 120.500 -0.020 0.000 2.523 6 R HA -0.009 4.330 4.340 -0.002 0.000 0.281 6 R C -0.371 175.930 176.300 0.002 0.000 0.969 6 R CA 0.786 56.885 56.100 -0.001 0.000 1.093 6 R CB 0.239 30.560 30.300 0.036 0.000 0.917 6 R HN 0.600 nan 8.270 nan 0.000 0.408 7 Q N 3.488 123.292 119.800 0.006 0.000 2.364 7 Q HA 0.057 4.396 4.340 -0.002 0.000 0.251 7 Q C -0.943 175.072 176.000 0.026 0.000 0.927 7 Q CA -0.438 55.369 55.803 0.008 0.000 0.924 7 Q CB 1.080 29.811 28.738 -0.012 0.000 1.419 7 Q HN 0.807 nan 8.270 nan 0.000 0.427 8 N N 1.969 120.693 118.700 0.039 0.000 2.708 8 N HA -0.268 4.471 4.740 -0.002 0.000 0.251 8 N C -1.942 173.634 175.510 0.110 0.000 1.123 8 N CA 1.167 54.247 53.050 0.050 0.000 0.739 8 N CB -0.817 37.693 38.487 0.038 0.000 1.113 8 N HN 0.572 nan 8.380 nan 0.000 0.561 9 Y N 1.276 121.540 120.300 -0.060 0.000 2.593 9 Y HA 0.447 4.996 4.550 -0.002 0.000 0.331 9 Y C 0.188 176.055 175.900 -0.056 0.000 0.986 9 Y CA -1.065 56.992 58.100 -0.072 0.000 1.262 9 Y CB -0.041 38.361 38.460 -0.096 0.000 1.098 9 Y HN 0.236 nan 8.280 nan 0.000 0.506 10 S N 1.720 117.304 115.700 -0.192 0.000 2.572 10 S HA 0.028 4.496 4.470 -0.002 0.000 0.279 10 S C 1.303 175.664 174.600 -0.397 0.000 1.341 10 S CA 0.076 58.141 58.200 -0.225 0.000 1.043 10 S CB 1.018 64.130 63.200 -0.145 0.000 0.887 10 S HN 0.754 nan 8.310 nan 0.000 0.516 11 T N -0.422 113.977 114.554 -0.259 0.000 2.867 11 T HA -0.119 4.230 4.350 -0.002 0.000 0.268 11 T C 1.022 175.584 174.700 -0.230 0.000 1.057 11 T CA 1.427 63.378 62.100 -0.248 0.000 1.136 11 T CB -0.738 68.044 68.868 -0.143 0.000 0.874 11 T HN 0.632 nan 8.240 nan 0.000 0.466 12 D N 1.133 121.425 120.400 -0.180 0.000 2.104 12 D HA -0.070 4.569 4.640 -0.002 0.000 0.194 12 D C 2.205 178.410 176.300 -0.158 0.000 0.994 12 D CA 0.898 54.818 54.000 -0.134 0.000 0.830 12 D CB -0.481 40.262 40.800 -0.096 0.000 0.959 12 D HN 0.262 nan 8.370 nan 0.000 0.452 13 V N 0.436 120.218 119.914 -0.221 0.000 2.307 13 V HA -0.219 3.900 4.120 -0.002 0.000 0.245 13 V C 2.342 178.282 176.094 -0.256 0.000 1.045 13 V CA 1.838 64.013 62.300 -0.207 0.000 1.024 13 V CB -0.503 31.204 31.823 -0.193 0.000 0.651 13 V HN 0.274 nan 8.190 nan 0.000 0.449 14 E N 0.292 120.190 120.200 -0.504 0.000 2.086 14 E HA -0.313 4.035 4.350 -0.002 0.000 0.200 14 E C 2.167 178.679 176.600 -0.147 0.000 1.012 14 E CA 1.855 58.040 56.400 -0.359 0.000 0.812 14 E CB -0.240 29.223 29.700 -0.394 0.000 0.743 14 E HN 0.583 nan 8.360 nan 0.000 0.453 15 A N 0.988 123.721 122.820 -0.145 0.000 1.873 15 A HA -0.009 4.310 4.320 -0.002 0.000 0.215 15 A C 2.430 179.978 177.584 -0.062 0.000 1.186 15 A CA 1.703 53.685 52.037 -0.092 0.000 0.616 15 A CB -0.848 18.102 19.000 -0.084 0.000 0.823 15 A HN 0.426 nan 8.150 nan 0.000 0.442 16 A N -0.518 122.268 122.820 -0.058 0.000 1.978 16 A HA -0.008 4.311 4.320 -0.002 0.000 0.220 16 A C 2.201 179.783 177.584 -0.003 0.000 1.170 16 A CA 1.885 53.908 52.037 -0.024 0.000 0.636 16 A CB -0.810 18.178 19.000 -0.020 0.000 0.810 16 A HN 0.372 nan 8.150 nan 0.000 0.448 17 V N 0.772 120.681 119.914 -0.009 0.000 2.255 17 V HA -0.228 3.891 4.120 -0.002 0.000 0.243 17 V C 2.214 178.311 176.094 0.005 0.000 1.038 17 V CA 1.952 64.260 62.300 0.014 0.000 1.008 17 V CB -0.898 30.949 31.823 0.040 0.000 0.645 17 V HN 0.571 nan 8.190 nan 0.000 0.449 18 N N 0.032 118.713 118.700 -0.033 0.000 2.272 18 N HA -0.167 4.572 4.740 -0.002 0.000 0.185 18 N C 2.103 177.595 175.510 -0.029 0.000 1.014 18 N CA 1.747 54.753 53.050 -0.073 0.000 0.870 18 N CB -0.190 38.220 38.487 -0.128 0.000 0.975 18 N HN 0.461 nan 8.380 nan 0.000 0.433 19 S N 0.801 116.496 115.700 -0.008 0.000 2.357 19 S HA -0.017 4.452 4.470 -0.002 0.000 0.221 19 S C 1.866 176.498 174.600 0.053 0.000 1.031 19 S CA 0.336 58.544 58.200 0.014 0.000 0.982 19 S CB -0.159 63.044 63.200 0.005 0.000 0.853 19 S HN 0.185 nan 8.310 nan 0.000 0.458 20 L N 1.716 122.983 121.223 0.073 0.000 2.141 20 L HA 0.066 4.405 4.340 -0.002 0.000 0.209 20 L C 2.209 179.225 176.870 0.243 0.000 1.094 20 L CA 1.345 56.273 54.840 0.145 0.000 0.763 20 L CB -0.601 41.535 42.059 0.129 0.000 0.908 20 L HN 0.192 nan 8.230 nan 0.000 0.437 21 V N 0.238 120.254 119.914 0.170 0.000 2.287 21 V HA -0.330 3.789 4.120 -0.002 0.000 0.248 21 V C 2.522 178.729 176.094 0.190 0.000 1.053 21 V CA 2.124 64.549 62.300 0.210 0.000 1.027 21 V CB -0.908 30.995 31.823 0.134 0.000 0.646 21 V HN 0.649 nan 8.190 nan 0.000 0.447 22 N N 0.069 118.841 118.700 0.120 0.000 2.166 22 N HA -0.179 4.560 4.740 -0.002 0.000 0.186 22 N C 1.876 177.440 175.510 0.089 0.000 1.019 22 N CA 1.520 54.622 53.050 0.087 0.000 0.856 22 N CB -0.110 38.416 38.487 0.065 0.000 0.993 22 N HN 0.374 nan 8.380 nan 0.000 0.426 23 L N 0.503 121.788 121.223 0.103 0.000 2.083 23 L HA -0.094 4.245 4.340 -0.002 0.000 0.209 23 L C 1.750 178.643 176.870 0.038 0.000 1.083 23 L CA 1.476 56.347 54.840 0.052 0.000 0.752 23 L CB -0.918 41.155 42.059 0.023 0.000 0.899 23 L HN 0.168 nan 8.230 nan 0.000 0.433 24 Y N -1.240 119.137 120.300 0.128 0.000 2.263 24 Y HA -0.148 4.401 4.550 -0.002 0.000 0.292 24 Y C 2.339 178.388 175.900 0.248 0.000 1.130 24 Y CA 1.347 59.583 58.100 0.227 0.000 1.179 24 Y CB -0.169 38.486 38.460 0.325 0.000 0.998 24 Y HN 0.094 nan 8.280 nan 0.000 0.532 25 L N -0.223 121.127 121.223 0.211 0.000 2.042 25 L HA -0.303 4.036 4.340 -0.002 0.000 0.210 25 L C 2.598 179.527 176.870 0.098 0.000 1.076 25 L CA 1.944 56.764 54.840 -0.032 0.000 0.749 25 L CB -0.520 41.403 42.059 -0.226 0.000 0.893 25 L HN 0.271 nan 8.230 nan 0.000 0.432 26 Q N -0.255 119.605 119.800 0.100 0.000 2.079 26 Q HA -0.215 4.124 4.340 -0.002 0.000 0.200 26 Q C 2.245 178.310 176.000 0.110 0.000 0.974 26 Q CA 1.617 57.494 55.803 0.123 0.000 0.840 26 Q CB -0.098 28.683 28.738 0.072 0.000 0.898 26 Q HN 0.493 nan 8.270 nan 0.000 0.430 27 A N 0.301 123.162 122.820 0.068 0.000 1.908 27 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 27 A C 2.225 179.882 177.584 0.122 0.000 1.181 27 A CA 1.830 53.871 52.037 0.006 0.000 0.627 27 A CB -1.101 17.893 19.000 -0.010 0.000 0.818 27 A HN 0.504 nan 8.150 nan 0.000 0.445 28 S N -1.892 113.979 115.700 0.285 0.000 2.359 28 S HA -0.207 4.262 4.470 -0.002 0.000 0.224 28 S C 1.984 176.786 174.600 0.335 0.000 1.035 28 S CA 1.683 60.103 58.200 0.367 0.000 1.018 28 S CB -0.559 62.906 63.200 0.443 0.000 0.876 28 S HN 0.593 nan 8.310 nan 0.000 0.448 29 Y N 2.578 122.949 120.300 0.117 0.000 2.224 29 Y HA -0.054 4.495 4.550 -0.002 0.000 0.289 29 Y C 2.663 178.591 175.900 0.047 0.000 1.146 29 Y CA 1.757 59.907 58.100 0.082 0.000 1.182 29 Y CB -1.269 37.222 38.460 0.051 0.000 0.983 29 Y HN 0.328 nan 8.280 nan 0.000 0.524 30 T N -0.401 114.176 114.554 0.038 0.000 2.746 30 T HA -0.218 4.131 4.350 -0.002 0.000 0.267 30 T C 1.620 176.124 174.700 -0.328 0.000 1.039 30 T CA 1.831 63.810 62.100 -0.201 0.000 1.142 30 T CB -0.600 68.048 68.868 -0.366 0.000 0.866 30 T HN 0.285 nan 8.240 nan 0.000 0.444 31 Y N 0.861 121.111 120.300 -0.084 0.000 2.314 31 Y HA 0.110 4.660 4.550 -0.001 0.000 0.293 31 Y C 2.109 178.017 175.900 0.013 0.000 1.129 31 Y CA -0.295 57.739 58.100 -0.109 0.000 1.201 31 Y CB -0.737 37.717 38.460 -0.010 0.000 0.999 31 Y HN 0.107 nan 8.280 nan 0.000 0.541 32 L N -0.938 120.454 121.223 0.282 0.000 2.083 32 L HA -0.163 4.176 4.340 -0.002 0.000 0.209 32 L C 2.435 179.536 176.870 0.384 0.000 1.083 32 L CA 2.043 57.102 54.840 0.366 0.000 0.752 32 L CB -1.174 41.136 42.059 0.418 0.000 0.899 32 L HN 0.151 nan 8.230 nan 0.000 0.433 33 S N -0.988 114.844 115.700 0.220 0.000 2.345 33 S HA -0.110 4.359 4.470 -0.002 0.000 0.219 33 S C 2.067 176.792 174.600 0.207 0.000 1.031 33 S CA 1.296 59.637 58.200 0.235 0.000 0.984 33 S CB -0.432 62.900 63.200 0.220 0.000 0.874 33 S HN 0.478 nan 8.310 nan 0.000 0.451 34 L N 1.171 122.270 121.223 -0.207 0.000 2.129 34 L HA -0.079 4.260 4.340 -0.002 0.000 0.212 34 L C 2.585 179.492 176.870 0.061 0.000 1.087 34 L CA 1.300 55.823 54.840 -0.529 0.000 0.757 34 L CB -0.867 40.489 42.059 -1.172 0.000 0.896 34 L HN 0.510 nan 8.230 nan 0.000 0.434 35 G N -0.529 108.375 108.800 0.173 0.000 2.484 35 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.215 35 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.215 35 G C 1.243 176.211 174.900 0.113 0.000 1.219 35 G CA 0.662 45.878 45.100 0.192 0.000 0.791 35 G HN 0.267 nan 8.290 nan 0.000 0.550 36 F N -0.365 119.702 119.950 0.195 0.000 2.408 36 F HA 0.043 4.569 4.527 -0.002 0.000 0.300 36 F C 2.202 178.105 175.800 0.171 0.000 1.090 36 F CA 0.584 58.684 58.000 0.167 0.000 1.427 36 F CB -0.353 38.731 39.000 0.139 0.000 1.070 36 F HN 0.229 nan 8.300 nan 0.000 0.549 37 Y N -0.136 120.270 120.300 0.177 0.000 2.163 37 Y HA -0.229 4.319 4.550 -0.002 0.000 0.288 37 Y C 1.844 177.680 175.900 -0.108 0.000 1.136 37 Y CA 1.274 59.377 58.100 0.006 0.000 1.147 37 Y CB -0.989 37.431 38.460 -0.066 0.000 0.987 37 Y HN 0.008 nan 8.280 nan 0.000 0.509 38 F N 0.208 120.127 119.950 -0.051 0.000 2.604 38 F HA -0.028 4.498 4.527 -0.002 0.000 0.298 38 F C 1.980 177.730 175.800 -0.084 0.000 1.131 38 F CA 1.473 59.388 58.000 -0.141 0.000 1.457 38 F CB -0.479 38.547 39.000 0.043 0.000 1.095 38 F HN 0.121 nan 8.300 nan 0.000 0.574 39 D N -0.149 120.302 120.400 0.085 0.000 2.347 39 D HA -0.022 4.616 4.640 -0.002 0.000 0.213 39 D C 0.712 177.042 176.300 0.051 0.000 0.985 39 D CA 0.162 54.197 54.000 0.058 0.000 0.879 39 D CB 0.124 40.933 40.800 0.015 0.000 0.919 39 D HN 0.016 nan 8.370 nan 0.000 0.526 40 R N 1.116 121.624 120.500 0.014 0.000 2.522 40 R HA 0.007 4.346 4.340 -0.002 0.000 0.284 40 R C 1.417 177.714 176.300 -0.006 0.000 1.032 40 R CA 0.485 56.590 56.100 0.009 0.000 1.049 40 R CB 0.508 30.790 30.300 -0.029 0.000 0.956 40 R HN 0.325 nan 8.270 nan 0.000 0.422 41 D N 2.853 123.263 120.400 0.018 0.000 2.228 41 D HA -0.229 4.410 4.640 -0.002 0.000 0.203 41 D C 0.475 176.777 176.300 0.004 0.000 0.988 41 D CA 1.376 55.385 54.000 0.015 0.000 0.864 41 D CB 0.037 40.851 40.800 0.023 0.000 0.928 41 D HN 0.631 nan 8.370 nan 0.000 0.469 42 D N 0.689 121.084 120.400 -0.008 0.000 2.349 42 D HA -0.057 4.582 4.640 -0.002 0.000 0.215 42 D C 1.983 178.263 176.300 -0.033 0.000 1.016 42 D CA 0.051 54.045 54.000 -0.010 0.000 0.870 42 D CB 0.158 40.958 40.800 0.001 0.000 0.917 42 D HN 0.301 nan 8.370 nan 0.000 0.524 43 V N 0.603 120.473 119.914 -0.074 0.000 2.743 43 V HA 0.295 4.414 4.120 -0.002 0.000 0.237 43 V C 1.295 177.391 176.094 0.004 0.000 1.113 43 V CA 0.489 62.728 62.300 -0.102 0.000 1.141 43 V CB -0.778 30.831 31.823 -0.357 0.000 0.873 43 V HN 0.357 nan 8.190 nan 0.000 0.486 44 A N 0.840 123.667 122.820 0.012 0.000 2.466 44 A HA -0.208 4.111 4.320 -0.002 0.000 0.295 44 A C 0.053 177.675 177.584 0.064 0.000 1.465 44 A CA 0.889 52.950 52.037 0.040 0.000 0.744 44 A CB -1.932 17.084 19.000 0.027 0.000 1.098 44 A HN 0.479 nan 8.150 nan 0.000 0.402 45 L N -0.019 121.270 121.223 0.110 0.000 2.495 45 L HA 0.244 4.583 4.340 -0.002 0.000 0.248 45 L C 1.341 178.250 176.870 0.066 0.000 1.229 45 L CA 0.081 54.973 54.840 0.086 0.000 0.942 45 L CB 0.862 42.990 42.059 0.116 0.000 1.242 45 L HN 0.725 nan 8.230 nan 0.000 0.484 46 E N 1.624 121.850 120.200 0.043 0.000 2.130 46 E HA -0.203 4.146 4.350 -0.002 0.000 0.196 46 E C 1.880 178.499 176.600 0.031 0.000 0.998 46 E CA 1.736 58.161 56.400 0.042 0.000 0.806 46 E CB 0.297 30.011 29.700 0.024 0.000 0.738 46 E HN 0.795 nan 8.360 nan 0.000 0.459 47 G N 0.230 109.018 108.800 -0.020 0.000 2.433 47 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.216 47 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.216 47 G C 1.620 176.473 174.900 -0.078 0.000 1.186 47 G CA 1.057 46.122 45.100 -0.059 0.000 0.779 47 G HN 0.247 nan 8.290 nan 0.000 0.543 48 V N 0.923 120.737 119.914 -0.166 0.000 2.515 48 V HA -0.153 3.966 4.120 -0.002 0.000 0.250 48 V C 2.973 179.005 176.094 -0.103 0.000 1.058 48 V CA 2.033 64.143 62.300 -0.317 0.000 1.064 48 V CB -0.361 31.009 31.823 -0.755 0.000 0.675 48 V HN 0.485 nan 8.190 nan 0.000 0.461 49 S N -0.460 115.278 115.700 0.063 0.000 2.343 49 S HA -0.300 4.169 4.470 -0.002 0.000 0.219 49 S C 2.205 176.868 174.600 0.104 0.000 1.033 49 S CA 1.780 60.097 58.200 0.195 0.000 1.014 49 S CB -0.571 62.711 63.200 0.137 0.000 0.915 49 S HN 0.740 nan 8.310 nan 0.000 0.435 50 H N -0.295 118.775 119.070 -0.001 0.000 2.387 50 H HA -0.116 4.439 4.556 -0.002 0.000 0.299 50 H C 2.032 177.357 175.328 -0.006 0.000 1.099 50 H CA 1.842 57.880 56.048 -0.017 0.000 1.315 50 H CB -0.608 29.141 29.762 -0.022 0.000 1.380 50 H HN 0.556 nan 8.280 nan 0.000 0.513 51 F N 0.731 120.621 119.950 -0.099 0.000 2.095 51 F HA -0.199 4.326 4.527 -0.002 0.000 0.298 51 F C 2.048 177.642 175.800 -0.344 0.000 1.104 51 F CA 1.466 59.295 58.000 -0.285 0.000 1.232 51 F CB -1.229 37.441 39.000 -0.550 0.000 0.987 51 F HN 0.055 nan 8.300 nan 0.000 0.475 52 F N 0.336 120.073 119.950 -0.356 0.000 2.206 52 F HA -0.059 4.467 4.527 -0.002 0.000 0.298 52 F C 2.515 178.138 175.800 -0.294 0.000 1.090 52 F CA 0.936 58.676 58.000 -0.432 0.000 1.323 52 F CB -0.407 38.525 39.000 -0.113 0.000 1.028 52 F HN -0.179 nan 8.300 nan 0.000 0.492 53 R N 0.304 120.773 120.500 -0.051 0.000 2.120 53 R HA -0.151 4.188 4.340 -0.002 0.000 0.234 53 R C 1.913 178.112 176.300 -0.169 0.000 1.123 53 R CA 1.315 57.351 56.100 -0.106 0.000 0.975 53 R CB -0.421 29.747 30.300 -0.220 0.000 0.866 53 R HN 0.407 nan 8.270 nan 0.000 0.446 54 E N 0.784 120.833 120.200 -0.252 0.000 2.047 54 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 54 E C 2.054 178.531 176.600 -0.205 0.000 0.987 54 E CA 0.881 57.161 56.400 -0.200 0.000 0.799 54 E CB -0.043 29.587 29.700 -0.116 0.000 0.752 54 E HN 0.220 nan 8.360 nan 0.000 0.449 55 L N 0.587 121.585 121.223 -0.376 0.000 2.079 55 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 55 L C 2.517 179.227 176.870 -0.266 0.000 1.081 55 L CA 1.098 55.632 54.840 -0.510 0.000 0.752 55 L CB -0.433 40.922 42.059 -1.174 0.000 0.896 55 L HN 0.169 nan 8.230 nan 0.000 0.433 56 A N -0.252 122.500 122.820 -0.114 0.000 1.883 56 A HA -0.287 4.032 4.320 -0.002 0.000 0.217 56 A C 2.202 179.836 177.584 0.085 0.000 1.186 56 A CA 2.126 54.235 52.037 0.119 0.000 0.624 56 A CB -0.529 18.567 19.000 0.159 0.000 0.822 56 A HN 0.370 nan 8.150 nan 0.000 0.444 57 E N -0.221 119.984 120.200 0.008 0.000 2.204 57 E HA -0.105 4.244 4.350 -0.002 0.000 0.194 57 E C 1.919 178.501 176.600 -0.029 0.000 0.989 57 E CA 1.204 57.598 56.400 -0.011 0.000 0.824 57 E CB -0.141 29.542 29.700 -0.029 0.000 0.756 57 E HN 0.740 nan 8.360 nan 0.000 0.477 58 E N -0.253 119.930 120.200 -0.027 0.000 2.107 58 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 58 E C 1.746 178.378 176.600 0.053 0.000 0.982 58 E CA 0.718 57.111 56.400 -0.012 0.000 0.809 58 E CB 0.120 29.807 29.700 -0.022 0.000 0.756 58 E HN 0.028 nan 8.360 nan 0.000 0.459 59 K N 0.757 121.239 120.400 0.136 0.000 2.097 59 K HA -0.138 4.181 4.320 -0.002 0.000 0.205 59 K C 2.035 178.713 176.600 0.130 0.000 1.050 59 K CA 0.835 57.313 56.287 0.319 0.000 0.938 59 K CB -0.338 32.414 32.500 0.420 0.000 0.718 59 K HN 0.081 nan 8.250 nan 0.000 0.442 60 R N 1.654 122.099 120.500 -0.093 0.000 2.073 60 R HA -0.143 4.196 4.340 -0.002 0.000 0.234 60 R C 1.805 177.685 176.300 -0.699 0.000 1.134 60 R CA 1.761 57.470 56.100 -0.651 0.000 0.952 60 R CB -0.055 30.077 30.300 -0.280 0.000 0.850 60 R HN 0.209 nan 8.270 nan 0.000 0.433 61 E N -0.799 119.226 120.200 -0.292 0.000 2.204 61 E HA -0.105 4.244 4.350 -0.002 0.000 0.195 61 E C 1.782 178.281 176.600 -0.168 0.000 0.990 61 E CA 0.963 57.240 56.400 -0.204 0.000 0.821 61 E CB -0.122 29.502 29.700 -0.127 0.000 0.750 61 E HN 0.612 nan 8.360 nan 0.000 0.477 62 G N 1.091 109.821 108.800 -0.117 0.000 2.484 62 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.215 62 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.215 62 G C 1.478 176.363 174.900 -0.025 0.000 1.219 62 G CA 1.217 46.296 45.100 -0.035 0.000 0.791 62 G HN 0.443 nan 8.290 nan 0.000 0.550 63 Y N 0.402 120.723 120.300 0.035 0.000 2.274 63 Y HA 0.155 4.704 4.550 -0.001 0.000 0.290 63 Y C 2.340 178.308 175.900 0.113 0.000 1.145 63 Y CA 1.269 59.420 58.100 0.085 0.000 1.203 63 Y CB -0.605 37.970 38.460 0.191 0.000 0.984 63 Y HN 0.309 nan 8.280 nan 0.000 0.533 64 E N 0.561 120.770 120.200 0.016 0.000 2.204 64 E HA -0.167 4.181 4.350 -0.002 0.000 0.194 64 E C 2.208 178.864 176.600 0.094 0.000 0.989 64 E CA 0.799 57.245 56.400 0.077 0.000 0.824 64 E CB -0.150 29.515 29.700 -0.059 0.000 0.756 64 E HN 0.527 nan 8.360 nan 0.000 0.477 65 R N 0.753 121.309 120.500 0.094 0.000 2.073 65 R HA -0.055 4.284 4.340 -0.002 0.000 0.229 65 R C 2.307 178.789 176.300 0.304 0.000 1.120 65 R CA 0.606 56.800 56.100 0.157 0.000 0.967 65 R CB -0.026 30.324 30.300 0.083 0.000 0.862 65 R HN 0.138 nan 8.270 nan 0.000 0.436 66 L N 0.677 122.091 121.223 0.318 0.000 2.046 66 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 66 L C 2.389 179.307 176.870 0.081 0.000 1.077 66 L CA 1.183 56.146 54.840 0.205 0.000 0.747 66 L CB -0.368 41.771 42.059 0.133 0.000 0.896 66 L HN 0.261 nan 8.230 nan 0.000 0.432 67 L N -0.477 120.825 121.223 0.132 0.000 2.046 67 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 67 L C 2.664 179.563 176.870 0.049 0.000 1.077 67 L CA 1.114 56.015 54.840 0.103 0.000 0.747 67 L CB -0.470 41.709 42.059 0.200 0.000 0.896 67 L HN 0.173 nan 8.230 nan 0.000 0.432 68 K N 0.096 120.533 120.400 0.061 0.000 2.032 68 K HA -0.217 4.102 4.320 -0.002 0.000 0.209 68 K C 2.146 178.726 176.600 -0.032 0.000 1.048 68 K CA 1.568 57.872 56.287 0.028 0.000 0.927 68 K CB -0.285 32.243 32.500 0.047 0.000 0.712 68 K HN 0.078 nan 8.250 nan 0.000 0.441 69 M N 0.559 120.116 119.600 -0.072 0.000 2.117 69 M HA -0.204 4.275 4.480 -0.002 0.000 0.262 69 M C 2.019 178.139 176.300 -0.299 0.000 1.065 69 M CA 1.853 56.997 55.300 -0.259 0.000 1.114 69 M CB -0.463 31.720 32.600 -0.695 0.000 1.361 69 M HN 0.238 nan 8.290 nan 0.000 0.408 70 Q N 0.951 120.632 119.800 -0.199 0.000 2.030 70 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 70 Q C 1.443 177.344 176.000 -0.164 0.000 0.986 70 Q CA 2.748 58.457 55.803 -0.156 0.000 0.843 70 Q CB -0.408 28.302 28.738 -0.047 0.000 0.904 70 Q HN 0.634 nan 8.270 nan 0.000 0.420 71 N N -0.590 118.048 118.700 -0.103 0.000 2.309 71 N HA -0.120 4.618 4.740 -0.002 0.000 0.182 71 N C 1.547 176.984 175.510 -0.121 0.000 1.018 71 N CA 1.118 54.119 53.050 -0.082 0.000 0.876 71 N CB 0.007 38.473 38.487 -0.035 0.000 0.972 71 N HN 0.315 nan 8.380 nan 0.000 0.434 72 Q N -0.038 119.666 119.800 -0.161 0.000 2.119 72 Q HA 0.011 4.350 4.340 -0.002 0.000 0.201 72 Q C 1.423 177.261 176.000 -0.270 0.000 0.972 72 Q CA 0.906 56.605 55.803 -0.174 0.000 0.847 72 Q CB 0.125 28.772 28.738 -0.151 0.000 0.903 72 Q HN 0.328 nan 8.270 nan 0.000 0.433 73 R N -0.987 119.248 120.500 -0.442 0.000 2.193 73 R HA 0.006 4.345 4.340 -0.002 0.000 0.213 73 R C 1.495 177.574 176.300 -0.368 0.000 1.055 73 R CA 0.993 56.719 56.100 -0.624 0.000 0.995 73 R CB -0.055 29.407 30.300 -1.397 0.000 0.893 73 R HN 0.483 nan 8.270 nan 0.000 0.459 74 G N -0.836 107.834 108.800 -0.218 0.000 2.192 74 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.193 74 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.193 74 G C 0.533 175.452 174.900 0.032 0.000 0.999 74 G CA -0.150 44.912 45.100 -0.063 0.000 0.659 74 G HN 0.629 nan 8.290 nan 0.000 0.503 75 G N -0.400 108.451 108.800 0.085 0.000 2.651 75 G HA2 0.540 4.499 3.960 -0.002 0.000 0.260 75 G HA3 0.540 4.499 3.960 -0.002 0.000 0.260 75 G C -0.152 174.781 174.900 0.055 0.000 1.216 75 G CA -0.397 44.824 45.100 0.202 0.000 0.913 75 G HN 0.319 nan 8.290 nan 0.000 0.535 76 R N -0.460 120.053 120.500 0.022 0.000 2.534 76 R HA 0.542 4.881 4.340 -0.002 0.000 0.301 76 R C -0.126 176.120 176.300 -0.090 0.000 0.961 76 R CA -0.821 55.261 56.100 -0.030 0.000 0.871 76 R CB 1.608 31.890 30.300 -0.030 0.000 1.170 76 R HN 0.620 nan 8.270 nan 0.000 0.446 77 A N 4.350 127.088 122.820 -0.138 0.000 2.409 77 A HA 0.428 4.746 4.320 -0.002 0.000 0.267 77 A C -0.162 177.160 177.584 -0.437 0.000 1.127 77 A CA -0.156 51.682 52.037 -0.333 0.000 0.795 77 A CB 0.132 18.915 19.000 -0.362 0.000 1.061 77 A HN 0.593 nan 8.150 nan 0.000 0.502 78 L N 3.424 124.345 121.223 -0.503 0.000 2.342 78 L HA 0.435 4.774 4.340 -0.002 0.000 0.276 78 L C -1.258 175.357 176.870 -0.426 0.000 0.997 78 L CA -0.326 54.302 54.840 -0.354 0.000 0.838 78 L CB 1.164 43.122 42.059 -0.169 0.000 1.224 78 L HN 0.656 nan 8.230 nan 0.000 0.416 79 F N 1.853 121.796 119.950 -0.012 0.000 2.385 79 F HA 0.465 4.991 4.527 -0.002 0.000 0.336 79 F C 0.666 176.453 175.800 -0.022 0.000 1.100 79 F CA -0.402 57.584 58.000 -0.023 0.000 1.116 79 F CB 1.114 40.095 39.000 -0.032 0.000 1.166 79 F HN 0.405 nan 8.300 nan 0.000 0.511 80 Q N 0.652 120.556 119.800 0.174 0.000 2.486 80 Q HA 0.324 4.663 4.340 -0.002 0.000 0.274 80 Q C -1.158 174.885 176.000 0.071 0.000 1.076 80 Q CA -0.985 54.871 55.803 0.089 0.000 0.872 80 Q CB 1.268 30.038 28.738 0.052 0.000 1.383 80 Q HN 0.511 nan 8.270 nan 0.000 0.478 81 D N 0.351 120.776 120.400 0.042 0.000 2.345 81 D HA 0.261 4.900 4.640 -0.002 0.000 0.247 81 D C -0.326 175.993 176.300 0.031 0.000 1.108 81 D CA 0.120 54.136 54.000 0.027 0.000 0.894 81 D CB 0.591 41.405 40.800 0.023 0.000 1.203 81 D HN 0.208 nan 8.370 nan 0.000 0.430 82 I N 2.622 123.206 120.570 0.023 0.000 2.297 82 I HA 0.124 4.293 4.170 -0.002 0.000 0.291 82 I C 0.631 176.814 176.117 0.110 0.000 1.033 82 I CA -0.623 60.706 61.300 0.049 0.000 1.253 82 I CB 0.589 38.586 38.000 -0.005 0.000 1.396 82 I HN 0.052 nan 8.210 nan 0.000 0.476 83 K N 6.627 127.086 120.400 0.099 0.000 2.436 83 K HA 0.090 4.409 4.320 -0.002 0.000 0.275 83 K C 0.123 176.800 176.600 0.129 0.000 0.999 83 K CA -0.329 56.010 56.287 0.088 0.000 0.980 83 K CB 0.645 33.172 32.500 0.045 0.000 0.919 83 K HN 0.533 nan 8.250 nan 0.000 0.484 84 K N 2.379 122.819 120.400 0.066 0.000 2.219 84 K HA 0.208 4.527 4.320 -0.002 0.000 0.258 84 K C -2.512 174.008 176.600 -0.133 0.000 1.008 84 K CA -1.512 54.733 56.287 -0.071 0.000 0.928 84 K CB -0.146 32.302 32.500 -0.088 0.000 0.983 84 K HN 0.155 nan 8.250 nan 0.000 0.484 85 P HA -0.043 nan 4.420 nan 0.000 0.266 85 P C -0.130 177.106 177.300 -0.107 0.000 1.195 85 P CA 0.018 63.073 63.100 -0.076 0.000 0.768 85 P CB 0.804 32.521 31.700 0.028 0.000 0.838 86 A N 2.471 125.262 122.820 -0.050 0.000 2.272 86 A HA -0.103 4.216 4.320 -0.002 0.000 0.213 86 A C 0.704 178.060 177.584 -0.380 0.000 1.183 86 A CA 1.389 53.335 52.037 -0.151 0.000 0.719 86 A CB -0.514 18.449 19.000 -0.061 0.000 0.771 86 A HN 0.500 nan 8.150 nan 0.000 0.484 87 E N -2.155 117.628 120.200 -0.695 0.000 2.458 87 E HA 0.300 4.649 4.350 -0.002 0.000 0.278 87 E C -0.887 175.168 176.600 -0.909 0.000 1.004 87 E CA -0.591 55.200 56.400 -1.014 0.000 0.823 87 E CB 0.767 29.382 29.700 -1.808 0.000 1.396 87 E HN 0.142 nan 8.360 nan 0.000 0.463 88 D N 0.156 120.082 120.400 -0.791 0.000 2.457 88 D HA 0.121 4.760 4.640 -0.002 0.000 0.254 88 D C -0.510 175.425 176.300 -0.609 0.000 1.097 88 D CA 0.514 54.201 54.000 -0.522 0.000 0.870 88 D CB 1.395 42.007 40.800 -0.313 0.000 1.253 88 D HN 0.279 nan 8.370 nan 0.000 0.500 89 E N -0.405 119.304 120.200 -0.818 0.000 2.256 89 E HA 0.245 4.594 4.350 -0.002 0.000 0.268 89 E C -0.656 175.279 176.600 -1.109 0.000 0.877 89 E CA -0.553 55.315 56.400 -0.887 0.000 0.757 89 E CB 1.753 31.197 29.700 -0.427 0.000 1.183 89 E HN 0.003 nan 8.360 nan 0.000 0.418 90 W N 2.435 122.963 121.300 -1.287 0.000 3.239 90 W HA 0.344 5.003 4.660 -0.001 0.000 0.368 90 W C 1.127 177.481 176.519 -0.275 0.000 1.154 90 W CA 0.247 57.197 57.345 -0.657 0.000 1.860 90 W CB 0.438 29.580 29.460 -0.530 0.000 1.094 90 W HN 0.932 nan 8.180 nan 0.000 0.643 91 G N 1.420 110.189 108.800 -0.053 0.000 2.550 91 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.277 91 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.277 91 G C 0.325 175.439 174.900 0.357 0.000 1.190 91 G CA -0.028 45.179 45.100 0.178 0.000 0.971 91 G HN 0.148 nan 8.290 nan 0.000 0.559 92 K N -0.183 120.392 120.400 0.291 0.000 2.117 92 K HA 0.524 4.842 4.320 -0.002 0.000 0.240 92 K C 1.925 178.795 176.600 0.451 0.000 1.031 92 K CA 0.084 56.567 56.287 0.328 0.000 0.909 92 K CB 0.370 32.994 32.500 0.206 0.000 1.097 92 K HN 0.491 nan 8.250 nan 0.000 0.492 93 T N 1.654 116.466 114.554 0.429 0.000 2.652 93 T HA -0.121 4.228 4.350 -0.002 0.000 0.267 93 T C -1.153 173.726 174.700 0.297 0.000 1.039 93 T CA 1.473 63.795 62.100 0.370 0.000 1.153 93 T CB -0.909 68.046 68.868 0.144 0.000 0.863 93 T HN 0.466 nan 8.240 nan 0.000 0.428 94 P HA -0.094 nan 4.420 nan 0.000 0.216 94 P C 1.159 178.585 177.300 0.210 0.000 1.153 94 P CA 1.169 64.380 63.100 0.185 0.000 0.858 94 P CB -0.131 31.649 31.700 0.134 0.000 0.789 95 D N -0.544 119.989 120.400 0.222 0.000 2.117 95 D HA -0.129 4.510 4.640 -0.002 0.000 0.197 95 D C 1.988 178.442 176.300 0.258 0.000 0.987 95 D CA 1.575 55.702 54.000 0.211 0.000 0.829 95 D CB -0.748 40.167 40.800 0.193 0.000 0.961 95 D HN 0.099 nan 8.370 nan 0.000 0.460 96 A N 0.886 123.917 122.820 0.352 0.000 1.933 96 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 96 A C 2.165 179.947 177.584 0.330 0.000 1.175 96 A CA 1.552 53.797 52.037 0.348 0.000 0.628 96 A CB -0.440 18.942 19.000 0.637 0.000 0.814 96 A HN 0.099 nan 8.150 nan 0.000 0.444 97 M N 0.079 119.910 119.600 0.384 0.000 2.077 97 M HA -0.063 4.416 4.480 -0.002 0.000 0.261 97 M C 1.873 178.328 176.300 0.259 0.000 1.070 97 M CA 1.808 57.326 55.300 0.363 0.000 1.125 97 M CB -0.478 32.287 32.600 0.274 0.000 1.339 97 M HN 0.362 nan 8.290 nan 0.000 0.409 98 K N -0.386 120.138 120.400 0.207 0.000 2.113 98 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 98 K C 1.943 178.627 176.600 0.140 0.000 1.047 98 K CA 1.462 57.845 56.287 0.160 0.000 0.928 98 K CB -0.508 32.077 32.500 0.140 0.000 0.716 98 K HN 0.459 nan 8.250 nan 0.000 0.446 99 A N 1.599 124.505 122.820 0.143 0.000 1.855 99 A HA -0.099 4.220 4.320 -0.002 0.000 0.215 99 A C 2.428 180.039 177.584 0.044 0.000 1.191 99 A CA 1.797 53.891 52.037 0.095 0.000 0.613 99 A CB -0.744 18.319 19.000 0.105 0.000 0.829 99 A HN 0.327 nan 8.150 nan 0.000 0.442 100 A N -0.791 122.083 122.820 0.090 0.000 1.902 100 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 100 A C 2.253 179.958 177.584 0.202 0.000 1.181 100 A CA 2.234 54.384 52.037 0.189 0.000 0.623 100 A CB -0.550 18.762 19.000 0.520 0.000 0.818 100 A HN 0.643 nan 8.150 nan 0.000 0.443 101 M N 0.068 119.782 119.600 0.190 0.000 2.108 101 M HA -0.101 4.378 4.480 -0.002 0.000 0.261 101 M C 2.141 178.507 176.300 0.110 0.000 1.066 101 M CA 2.035 57.428 55.300 0.156 0.000 1.107 101 M CB -0.315 32.372 32.600 0.146 0.000 1.356 101 M HN 0.362 nan 8.290 nan 0.000 0.406 102 A N -0.066 122.807 122.820 0.088 0.000 1.930 102 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 102 A C 2.064 179.671 177.584 0.038 0.000 1.175 102 A CA 1.657 53.730 52.037 0.060 0.000 0.627 102 A CB -1.133 17.900 19.000 0.054 0.000 0.815 102 A HN 0.613 nan 8.150 nan 0.000 0.443 103 L N -0.103 121.133 121.223 0.022 0.000 2.017 103 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 103 L C 2.114 178.993 176.870 0.015 0.000 1.073 103 L CA 2.391 57.218 54.840 -0.020 0.000 0.745 103 L CB -0.759 41.231 42.059 -0.115 0.000 0.894 103 L HN 0.337 nan 8.230 nan 0.000 0.432 104 E N 0.360 120.607 120.200 0.078 0.000 2.031 104 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 104 E C 2.180 178.820 176.600 0.067 0.000 0.994 104 E CA 1.363 57.821 56.400 0.095 0.000 0.800 104 E CB -0.336 29.446 29.700 0.138 0.000 0.752 104 E HN 0.562 nan 8.360 nan 0.000 0.447 105 K N 0.780 121.218 120.400 0.064 0.000 2.152 105 K HA -0.163 4.155 4.320 -0.002 0.000 0.206 105 K C 2.201 178.824 176.600 0.037 0.000 1.048 105 K CA 1.006 57.325 56.287 0.053 0.000 0.933 105 K CB -0.108 32.422 32.500 0.051 0.000 0.721 105 K HN 0.019 nan 8.250 nan 0.000 0.447 106 K N 1.378 121.791 120.400 0.022 0.000 2.025 106 K HA -0.094 4.225 4.320 -0.002 0.000 0.207 106 K C 2.167 178.763 176.600 -0.006 0.000 1.049 106 K CA 0.860 57.150 56.287 0.005 0.000 0.933 106 K CB -0.027 32.467 32.500 -0.010 0.000 0.714 106 K HN 0.050 nan 8.250 nan 0.000 0.438 107 L N 1.137 122.342 121.223 -0.030 0.000 2.042 107 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 107 L C 2.411 179.298 176.870 0.028 0.000 1.076 107 L CA 1.286 56.084 54.840 -0.069 0.000 0.749 107 L CB -0.656 41.316 42.059 -0.144 0.000 0.893 107 L HN 0.313 nan 8.230 nan 0.000 0.432 108 N N -0.008 118.727 118.700 0.059 0.000 2.069 108 N HA -0.255 4.484 4.740 -0.002 0.000 0.191 108 N C 1.871 177.423 175.510 0.070 0.000 1.031 108 N CA 1.392 54.493 53.050 0.085 0.000 0.852 108 N CB -0.085 38.449 38.487 0.079 0.000 1.018 108 N HN 0.161 nan 8.380 nan 0.000 0.423 109 Q N 0.115 119.945 119.800 0.050 0.000 2.124 109 Q HA 0.091 4.430 4.340 -0.002 0.000 0.202 109 Q C 1.785 177.815 176.000 0.050 0.000 0.977 109 Q CA 1.786 57.617 55.803 0.045 0.000 0.850 109 Q CB -0.651 28.108 28.738 0.034 0.000 0.901 109 Q HN 0.422 nan 8.270 nan 0.000 0.429 110 A N -0.190 122.657 122.820 0.045 0.000 1.930 110 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 110 A C 2.077 179.705 177.584 0.073 0.000 1.175 110 A CA 1.228 53.295 52.037 0.049 0.000 0.627 110 A CB -0.630 18.392 19.000 0.036 0.000 0.815 110 A HN 0.438 nan 8.150 nan 0.000 0.443 111 L N -0.609 120.667 121.223 0.089 0.000 2.027 111 L HA -0.155 4.184 4.340 -0.002 0.000 0.206 111 L C 2.480 179.427 176.870 0.128 0.000 1.074 111 L CA 1.068 55.973 54.840 0.109 0.000 0.745 111 L CB -0.546 41.594 42.059 0.135 0.000 0.898 111 L HN 0.366 nan 8.230 nan 0.000 0.433 112 L N -0.574 120.711 121.223 0.102 0.000 2.131 112 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 112 L C 2.035 178.977 176.870 0.120 0.000 1.092 112 L CA 0.907 55.804 54.840 0.096 0.000 0.759 112 L CB -0.608 41.486 42.059 0.058 0.000 0.903 112 L HN 0.301 nan 8.230 nan 0.000 0.435 113 D N -0.154 120.303 120.400 0.096 0.000 2.137 113 D HA -0.107 4.532 4.640 -0.002 0.000 0.202 113 D C 2.070 178.424 176.300 0.091 0.000 0.970 113 D CA 0.737 54.786 54.000 0.082 0.000 0.837 113 D CB -0.052 40.781 40.800 0.055 0.000 0.981 113 D HN 0.114 nan 8.370 nan 0.000 0.475 114 L N 0.791 122.072 121.223 0.097 0.000 2.131 114 L HA -0.141 4.198 4.340 -0.002 0.000 0.210 114 L C 2.035 178.972 176.870 0.112 0.000 1.092 114 L CA 1.742 56.635 54.840 0.088 0.000 0.759 114 L CB -0.652 41.458 42.059 0.085 0.000 0.903 114 L HN 0.139 nan 8.230 nan 0.000 0.435 115 H N -0.434 118.681 119.070 0.075 0.000 2.333 115 H HA -0.022 4.533 4.556 -0.002 0.000 0.302 115 H C 1.970 177.337 175.328 0.066 0.000 1.075 115 H CA 1.419 57.517 56.048 0.084 0.000 1.348 115 H CB 0.217 30.031 29.762 0.087 0.000 1.393 115 H HN 0.415 nan 8.280 nan 0.000 0.509 116 A N 1.219 124.161 122.820 0.205 0.000 1.978 116 A HA -0.151 4.168 4.320 -0.002 0.000 0.220 116 A C 2.505 180.118 177.584 0.048 0.000 1.170 116 A CA 1.473 53.588 52.037 0.131 0.000 0.636 116 A CB -0.754 18.312 19.000 0.110 0.000 0.810 116 A HN 0.429 nan 8.150 nan 0.000 0.448 117 L N -0.146 121.097 121.223 0.034 0.000 2.109 117 L HA 0.072 4.410 4.340 -0.002 0.000 0.207 117 L C 2.297 179.158 176.870 -0.016 0.000 1.086 117 L CA 2.166 57.011 54.840 0.008 0.000 0.760 117 L CB -0.942 41.121 42.059 0.008 0.000 0.910 117 L HN 0.258 nan 8.230 nan 0.000 0.437 118 G N -1.657 107.119 108.800 -0.040 0.000 2.443 118 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.219 118 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.219 118 G C 1.512 176.369 174.900 -0.073 0.000 1.131 118 G CA 0.794 45.858 45.100 -0.060 0.000 0.775 118 G HN 0.475 nan 8.290 nan 0.000 0.547 119 S N 1.073 116.721 115.700 -0.086 0.000 2.355 119 S HA 0.046 4.515 4.470 -0.002 0.000 0.222 119 S C 2.816 177.411 174.600 -0.008 0.000 1.031 119 S CA 1.047 59.223 58.200 -0.041 0.000 0.993 119 S CB -0.381 62.823 63.200 0.007 0.000 0.859 119 S HN 0.537 nan 8.310 nan 0.000 0.453 120 A N 1.890 124.709 122.820 -0.002 0.000 1.933 120 A HA -0.071 4.248 4.320 -0.002 0.000 0.218 120 A C 1.982 179.564 177.584 -0.004 0.000 1.175 120 A CA 1.136 53.174 52.037 0.002 0.000 0.628 120 A CB -0.312 18.690 19.000 0.004 0.000 0.814 120 A HN 0.213 nan 8.150 nan 0.000 0.444 121 R N 0.038 120.532 120.500 -0.010 0.000 2.313 121 R HA 0.012 4.351 4.340 -0.002 0.000 0.199 121 R C 0.454 176.754 176.300 -0.000 0.000 0.958 121 R CA 0.988 57.081 56.100 -0.011 0.000 1.047 121 R CB -1.285 29.001 30.300 -0.023 0.000 0.955 121 R HN 0.819 nan 8.270 nan 0.000 0.481 122 T N -0.586 113.969 114.554 0.002 0.000 3.580 122 T HA -0.195 4.154 4.350 -0.002 0.000 0.402 122 T C -0.391 174.323 174.700 0.023 0.000 0.765 122 T CA 0.718 62.825 62.100 0.010 0.000 2.064 122 T CB -1.594 67.282 68.868 0.014 0.000 1.724 122 T HN 0.169 nan 8.240 nan 0.000 0.719 123 D N 2.055 122.469 120.400 0.024 0.000 2.460 123 D HA 0.305 4.944 4.640 -0.002 0.000 0.268 123 D C -0.634 175.704 176.300 0.064 0.000 1.153 123 D CA -2.242 51.793 54.000 0.059 0.000 0.929 123 D CB 1.455 42.301 40.800 0.076 0.000 1.015 123 D HN 0.285 nan 8.370 nan 0.000 0.502 124 P HA -0.194 nan 4.420 nan 0.000 0.220 124 P C 1.394 178.761 177.300 0.111 0.000 1.148 124 P CA 0.811 63.953 63.100 0.069 0.000 0.803 124 P CB 0.282 32.021 31.700 0.064 0.000 0.782 125 H N 0.823 119.923 119.070 0.050 0.000 2.293 125 H HA -0.118 4.437 4.556 -0.002 0.000 0.300 125 H C 1.976 177.375 175.328 0.118 0.000 1.082 125 H CA 1.482 57.572 56.048 0.070 0.000 1.308 125 H CB -0.749 29.030 29.762 0.029 0.000 1.375 125 H HN -0.015 nan 8.280 nan 0.000 0.495 126 L N 0.713 122.144 121.223 0.346 0.000 2.046 126 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 126 L C 2.774 179.795 176.870 0.252 0.000 1.077 126 L CA 1.774 56.790 54.840 0.294 0.000 0.747 126 L CB -1.048 41.123 42.059 0.187 0.000 0.896 126 L HN 0.321 nan 8.230 nan 0.000 0.432 127 C N -0.168 119.189 119.300 0.095 0.000 2.425 127 C HA -0.150 4.309 4.460 -0.002 0.000 0.277 127 C C 2.448 177.572 174.990 0.224 0.000 1.280 127 C CA 1.009 60.033 59.018 0.009 0.000 1.744 127 C CB -1.176 26.444 27.740 -0.200 0.000 1.989 127 C HN 0.727 nan 8.230 nan 0.000 0.491 128 D N -0.165 120.329 120.400 0.156 0.000 2.097 128 D HA -0.163 4.476 4.640 -0.002 0.000 0.197 128 D C 1.880 178.275 176.300 0.159 0.000 0.984 128 D CA 1.041 55.108 54.000 0.111 0.000 0.826 128 D CB -0.373 40.433 40.800 0.010 0.000 0.973 128 D HN 0.443 nan 8.370 nan 0.000 0.460 129 F N 0.827 120.810 119.950 0.055 0.000 2.087 129 F HA -0.183 4.343 4.527 -0.002 0.000 0.299 129 F C 1.877 177.880 175.800 0.337 0.000 1.100 129 F CA 1.496 59.608 58.000 0.186 0.000 1.226 129 F CB -0.211 38.895 39.000 0.177 0.000 0.983 129 F HN 0.028 nan 8.300 nan 0.000 0.479 130 L N -0.235 121.256 121.223 0.446 0.000 2.109 130 L HA -0.144 4.194 4.340 -0.002 0.000 0.207 130 L C 2.350 179.380 176.870 0.266 0.000 1.086 130 L CA 1.394 56.490 54.840 0.426 0.000 0.760 130 L CB -0.724 41.604 42.059 0.449 0.000 0.910 130 L HN 0.196 nan 8.230 nan 0.000 0.437 131 E N -0.397 119.920 120.200 0.195 0.000 2.072 131 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 131 E C 2.101 178.679 176.600 -0.037 0.000 0.985 131 E CA 1.722 58.168 56.400 0.078 0.000 0.801 131 E CB -0.053 29.696 29.700 0.082 0.000 0.750 131 E HN 0.415 nan 8.360 nan 0.000 0.452 132 T N 0.176 114.659 114.554 -0.119 0.000 2.737 132 T HA -0.095 4.253 4.350 -0.002 0.000 0.265 132 T C 1.398 175.764 174.700 -0.557 0.000 1.038 132 T CA 1.068 62.951 62.100 -0.361 0.000 1.144 132 T CB -0.144 68.424 68.868 -0.500 0.000 0.866 132 T HN 0.299 nan 8.240 nan 0.000 0.434 133 H N -1.529 117.321 119.070 -0.366 0.000 2.652 133 H HA 0.319 4.874 4.556 -0.002 0.000 0.274 133 H C 0.815 175.676 175.328 -0.778 0.000 1.021 133 H CA 0.202 55.885 56.048 -0.608 0.000 1.187 133 H CB 0.507 29.720 29.762 -0.914 0.000 1.505 133 H HN 0.341 nan 8.280 nan 0.000 0.530 134 F N -0.130 119.789 119.950 -0.051 0.000 2.268 134 F HA 0.114 4.640 4.527 -0.001 0.000 0.262 134 F C 2.219 178.044 175.800 0.042 0.000 0.910 134 F CA -0.181 57.829 58.000 0.017 0.000 1.142 134 F CB -0.436 38.598 39.000 0.057 0.000 1.229 134 F HN -0.155 nan 8.300 nan 0.000 0.781 135 L N 0.587 121.955 121.223 0.242 0.000 2.034 135 L HA -0.298 4.041 4.340 -0.002 0.000 0.217 135 L C 1.981 178.898 176.870 0.078 0.000 1.077 135 L CA 2.229 57.150 54.840 0.135 0.000 0.769 135 L CB -0.678 41.421 42.059 0.068 0.000 0.890 135 L HN 0.242 nan 8.230 nan 0.000 0.435 136 D N -0.533 119.886 120.400 0.033 0.000 2.123 136 D HA -0.176 4.463 4.640 -0.002 0.000 0.200 136 D C 2.111 178.421 176.300 0.017 0.000 0.976 136 D CA 0.875 54.879 54.000 0.006 0.000 0.831 136 D CB 0.118 40.899 40.800 -0.031 0.000 0.974 136 D HN 0.168 nan 8.370 nan 0.000 0.469 137 E N 0.539 120.747 120.200 0.014 0.000 2.130 137 E HA -0.185 4.164 4.350 -0.002 0.000 0.196 137 E C 2.027 178.671 176.600 0.073 0.000 0.998 137 E CA 0.814 57.227 56.400 0.022 0.000 0.806 137 E CB -0.191 29.506 29.700 -0.005 0.000 0.738 137 E HN 0.487 nan 8.360 nan 0.000 0.459 138 E N 0.414 120.683 120.200 0.115 0.000 2.047 138 E HA -0.089 4.260 4.350 -0.002 0.000 0.191 138 E C 2.389 179.044 176.600 0.091 0.000 0.987 138 E CA 0.538 57.017 56.400 0.131 0.000 0.799 138 E CB -0.241 29.557 29.700 0.164 0.000 0.752 138 E HN 0.098 nan 8.360 nan 0.000 0.449 139 V N 1.664 121.619 119.914 0.068 0.000 2.343 139 V HA -0.253 3.866 4.120 -0.002 0.000 0.247 139 V C 2.328 178.447 176.094 0.042 0.000 1.051 139 V CA 1.763 64.091 62.300 0.048 0.000 1.036 139 V CB -0.400 31.441 31.823 0.030 0.000 0.654 139 V HN 0.201 nan 8.190 nan 0.000 0.451 140 K N -0.506 119.915 120.400 0.036 0.000 2.057 140 K HA -0.170 4.149 4.320 -0.002 0.000 0.207 140 K C 2.117 178.745 176.600 0.047 0.000 1.049 140 K CA 1.369 57.673 56.287 0.028 0.000 0.931 140 K CB -0.382 32.127 32.500 0.016 0.000 0.714 140 K HN 0.253 nan 8.250 nan 0.000 0.440 141 L N 1.654 122.917 121.223 0.067 0.000 2.017 141 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 141 L C 1.902 178.840 176.870 0.113 0.000 1.073 141 L CA 1.561 56.459 54.840 0.096 0.000 0.745 141 L CB -0.337 41.782 42.059 0.099 0.000 0.894 141 L HN 0.147 nan 8.230 nan 0.000 0.432 142 I N -0.555 120.075 120.570 0.099 0.000 2.226 142 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 142 I C 2.445 178.612 176.117 0.083 0.000 1.100 142 I CA 1.316 62.675 61.300 0.100 0.000 1.374 142 I CB -0.385 37.665 38.000 0.084 0.000 1.057 142 I HN 0.243 nan 8.210 nan 0.000 0.413 143 K N 1.717 122.151 120.400 0.057 0.000 2.057 143 K HA -0.220 4.099 4.320 -0.002 0.000 0.207 143 K C 2.035 178.648 176.600 0.021 0.000 1.049 143 K CA 1.667 57.972 56.287 0.030 0.000 0.931 143 K CB -0.231 32.277 32.500 0.013 0.000 0.714 143 K HN 0.124 nan 8.250 nan 0.000 0.440 144 K N -0.254 120.172 120.400 0.043 0.000 2.025 144 K HA -0.091 4.228 4.320 -0.002 0.000 0.207 144 K C 2.153 178.818 176.600 0.108 0.000 1.049 144 K CA 1.735 58.039 56.287 0.028 0.000 0.933 144 K CB -0.139 32.412 32.500 0.085 0.000 0.714 144 K HN 0.149 nan 8.250 nan 0.000 0.438 145 M N -0.095 119.629 119.600 0.207 0.000 2.108 145 M HA -0.121 4.357 4.480 -0.002 0.000 0.261 145 M C 2.170 178.576 176.300 0.176 0.000 1.066 145 M CA 1.880 57.336 55.300 0.261 0.000 1.107 145 M CB -0.378 32.369 32.600 0.245 0.000 1.356 145 M HN 0.392 nan 8.290 nan 0.000 0.406 146 G N -0.349 108.515 108.800 0.107 0.000 2.422 146 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.218 146 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.218 146 G C 0.951 175.870 174.900 0.032 0.000 1.146 146 G CA 1.180 46.322 45.100 0.070 0.000 0.769 146 G HN 0.349 nan 8.290 nan 0.000 0.547 147 D N -0.319 120.068 120.400 -0.022 0.000 2.144 147 D HA -0.037 4.602 4.640 -0.002 0.000 0.200 147 D C 2.242 178.472 176.300 -0.116 0.000 0.978 147 D CA 0.625 54.562 54.000 -0.105 0.000 0.833 147 D CB -0.239 40.442 40.800 -0.198 0.000 0.961 147 D HN 0.297 nan 8.370 nan 0.000 0.470 148 H N 0.099 119.144 119.070 -0.042 0.000 2.357 148 H HA 0.000 4.555 4.556 -0.002 0.000 0.301 148 H C 2.384 177.710 175.328 -0.002 0.000 1.082 148 H CA 0.654 56.666 56.048 -0.061 0.000 1.342 148 H CB -0.345 29.349 29.762 -0.113 0.000 1.389 148 H HN 0.170 nan 8.280 nan 0.000 0.511 149 L N 0.145 121.465 121.223 0.163 0.000 2.013 149 L HA -0.201 4.138 4.340 -0.002 0.000 0.212 149 L C 2.559 179.503 176.870 0.123 0.000 1.073 149 L CA 1.701 56.627 54.840 0.143 0.000 0.753 149 L CB -0.618 41.521 42.059 0.133 0.000 0.890 149 L HN 0.232 nan 8.230 nan 0.000 0.432 150 T N -0.923 113.670 114.554 0.066 0.000 2.867 150 T HA -0.116 4.232 4.350 -0.002 0.000 0.268 150 T C 1.717 176.445 174.700 0.046 0.000 1.057 150 T CA 1.004 63.120 62.100 0.027 0.000 1.136 150 T CB -0.188 68.667 68.868 -0.022 0.000 0.874 150 T HN 0.300 nan 8.240 nan 0.000 0.466 151 N N 0.894 119.618 118.700 0.040 0.000 2.300 151 N HA 0.113 4.852 4.740 -0.002 0.000 0.179 151 N C 1.842 177.394 175.510 0.069 0.000 1.016 151 N CA 0.648 53.718 53.050 0.035 0.000 0.876 151 N CB -0.125 38.362 38.487 0.001 0.000 0.979 151 N HN 0.358 nan 8.380 nan 0.000 0.432 152 L N 0.293 121.574 121.223 0.097 0.000 2.044 152 L HA -0.140 4.199 4.340 -0.002 0.000 0.205 152 L C 2.517 179.460 176.870 0.121 0.000 1.075 152 L CA 1.001 55.898 54.840 0.096 0.000 0.747 152 L CB -0.696 41.425 42.059 0.103 0.000 0.903 152 L HN 0.261 nan 8.230 nan 0.000 0.435 153 H N 1.034 120.130 119.070 0.044 0.000 2.387 153 H HA -0.191 4.364 4.556 -0.002 0.000 0.299 153 H C 2.322 177.667 175.328 0.028 0.000 1.099 153 H CA 1.793 57.864 56.048 0.040 0.000 1.315 153 H CB 0.078 29.864 29.762 0.039 0.000 1.380 153 H HN 0.223 nan 8.280 nan 0.000 0.513 154 R N 0.561 121.201 120.500 0.232 0.000 2.115 154 R HA -0.016 4.323 4.340 -0.002 0.000 0.230 154 R C 1.149 177.504 176.300 0.092 0.000 1.111 154 R CA 0.590 56.776 56.100 0.145 0.000 0.976 154 R CB -0.185 30.157 30.300 0.070 0.000 0.870 154 R HN 0.253 nan 8.270 nan 0.000 0.445 155 L N 1.145 122.410 121.223 0.070 0.000 2.803 155 L HA 0.144 4.483 4.340 -0.002 0.000 0.241 155 L C 1.017 177.906 176.870 0.031 0.000 1.404 155 L CA -0.037 54.828 54.840 0.041 0.000 1.211 155 L CB 0.317 42.396 42.059 0.032 0.000 1.585 155 L HN 0.426 nan 8.230 nan 0.000 0.430 156 G N -0.913 107.906 108.800 0.033 0.000 2.682 156 G HA2 0.243 4.202 3.960 -0.002 0.000 0.200 156 G HA3 0.243 4.202 3.960 -0.002 0.000 0.200 156 G C 0.782 175.694 174.900 0.020 0.000 1.179 156 G CA 0.631 45.740 45.100 0.014 0.000 0.718 156 G HN 0.432 nan 8.290 nan 0.000 0.685 157 G N 0.966 109.785 108.800 0.032 0.000 3.229 157 G HA2 0.409 4.368 3.960 -0.002 0.000 0.165 157 G HA3 0.409 4.368 3.960 -0.002 0.000 0.165 157 G C -0.018 174.897 174.900 0.024 0.000 1.753 157 G CA 0.713 45.829 45.100 0.028 0.000 1.054 157 G HN 0.253 nan 8.290 nan 0.000 0.544 158 P HA 0.026 nan 4.420 nan 0.000 0.220 158 P C 0.332 177.641 177.300 0.016 0.000 1.148 158 P CA 0.955 64.065 63.100 0.017 0.000 0.803 158 P CB 0.225 31.935 31.700 0.016 0.000 0.782 159 E N 0.000 120.213 120.200 0.021 0.000 2.725 159 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 159 E CA 0.000 56.410 56.400 0.018 0.000 0.976 159 E CB 0.000 29.712 29.700 0.021 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440