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_W 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 0.000 174.606 174.600 0.009 0.000 1.055 2 S CA 0.000 58.205 58.200 0.009 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 S N 0.920 116.628 115.700 0.013 0.000 2.559 3 S HA 0.024 4.493 4.470 -0.002 0.000 0.282 3 S C 1.683 176.285 174.600 0.002 0.000 1.336 3 S CA 0.625 58.829 58.200 0.007 0.000 1.037 3 S CB 0.326 63.530 63.200 0.006 0.000 0.853 3 S HN 0.899 nan 8.310 nan 0.000 0.523 4 Q N 3.278 123.076 119.800 -0.004 0.000 2.170 4 Q HA -0.133 4.206 4.340 -0.002 0.000 0.203 4 Q C 1.801 177.794 176.000 -0.012 0.000 0.976 4 Q CA 1.905 57.704 55.803 -0.007 0.000 0.858 4 Q CB -0.649 28.084 28.738 -0.008 0.000 0.907 4 Q HN 0.950 nan 8.270 nan 0.000 0.433 5 I N -1.948 118.611 120.570 -0.019 0.000 3.603 5 I HA 0.175 4.344 4.170 -0.002 0.000 0.297 5 I C 1.057 177.153 176.117 -0.035 0.000 1.269 5 I CA -0.582 60.698 61.300 -0.033 0.000 1.361 5 I CB 0.025 37.996 38.000 -0.049 0.000 1.063 5 I HN -0.062 nan 8.210 nan 0.000 0.448 6 R N 2.747 123.240 120.500 -0.011 0.000 2.585 6 R HA 0.101 4.440 4.340 -0.002 0.000 0.275 6 R C -0.430 175.880 176.300 0.017 0.000 1.018 6 R CA 0.632 56.742 56.100 0.017 0.000 1.072 6 R CB 0.319 30.654 30.300 0.058 0.000 0.953 6 R HN 0.560 nan 8.270 nan 0.000 0.419 7 Q N 3.203 123.021 119.800 0.030 0.000 2.430 7 Q HA 0.038 4.377 4.340 -0.002 0.000 0.253 7 Q C -1.008 175.025 176.000 0.055 0.000 0.945 7 Q CA -0.408 55.410 55.803 0.025 0.000 0.964 7 Q CB 1.095 29.827 28.738 -0.009 0.000 1.460 7 Q HN 0.827 nan 8.270 nan 0.000 0.428 8 N N 1.694 120.432 118.700 0.063 0.000 2.708 8 N HA -0.263 4.476 4.740 -0.002 0.000 0.251 8 N C -1.962 173.644 175.510 0.159 0.000 1.123 8 N CA 1.139 54.236 53.050 0.079 0.000 0.739 8 N CB -0.700 37.822 38.487 0.059 0.000 1.113 8 N HN 0.532 nan 8.380 nan 0.000 0.561 9 Y N 1.136 121.426 120.300 -0.016 0.000 2.478 9 Y HA 0.450 4.999 4.550 -0.001 0.000 0.329 9 Y C 0.130 176.019 175.900 -0.018 0.000 0.967 9 Y CA -1.127 56.963 58.100 -0.017 0.000 1.255 9 Y CB 0.237 38.681 38.460 -0.026 0.000 1.103 9 Y HN 0.222 nan 8.280 nan 0.000 0.497 10 S N 1.612 117.197 115.700 -0.193 0.000 2.576 10 S HA 0.069 4.538 4.470 -0.002 0.000 0.276 10 S C 1.284 175.681 174.600 -0.338 0.000 1.339 10 S CA 0.059 58.137 58.200 -0.203 0.000 1.039 10 S CB 1.114 64.231 63.200 -0.138 0.000 0.902 10 S HN 0.763 nan 8.310 nan 0.000 0.516 11 T N -0.621 113.807 114.554 -0.210 0.000 2.915 11 T HA -0.102 4.247 4.350 -0.002 0.000 0.269 11 T C 0.828 175.415 174.700 -0.189 0.000 1.071 11 T CA 1.381 63.363 62.100 -0.196 0.000 1.132 11 T CB -0.672 68.129 68.868 -0.112 0.000 0.878 11 T HN 0.619 nan 8.240 nan 0.000 0.479 12 D N 1.322 121.626 120.400 -0.160 0.000 2.097 12 D HA -0.036 4.603 4.640 -0.002 0.000 0.195 12 D C 2.300 178.513 176.300 -0.146 0.000 0.989 12 D CA 0.823 54.750 54.000 -0.122 0.000 0.827 12 D CB -0.606 40.141 40.800 -0.089 0.000 0.966 12 D HN 0.285 nan 8.370 nan 0.000 0.456 13 V N 0.851 120.640 119.914 -0.209 0.000 2.295 13 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 13 V C 2.399 178.348 176.094 -0.242 0.000 1.049 13 V CA 1.893 64.067 62.300 -0.209 0.000 1.024 13 V CB -0.520 31.149 31.823 -0.256 0.000 0.648 13 V HN 0.266 nan 8.190 nan 0.000 0.447 14 E N 0.216 120.153 120.200 -0.438 0.000 2.070 14 E HA -0.303 4.046 4.350 -0.002 0.000 0.197 14 E C 2.214 178.739 176.600 -0.124 0.000 1.004 14 E CA 1.731 57.959 56.400 -0.287 0.000 0.805 14 E CB -0.227 29.293 29.700 -0.300 0.000 0.744 14 E HN 0.572 nan 8.360 nan 0.000 0.451 15 A N 1.197 123.943 122.820 -0.124 0.000 1.858 15 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 15 A C 2.442 179.996 177.584 -0.049 0.000 1.190 15 A CA 2.033 54.024 52.037 -0.077 0.000 0.617 15 A CB -0.909 18.048 19.000 -0.072 0.000 0.827 15 A HN 0.434 nan 8.150 nan 0.000 0.443 16 A N -0.655 122.137 122.820 -0.047 0.000 1.940 16 A HA -0.016 4.303 4.320 -0.002 0.000 0.219 16 A C 2.247 179.836 177.584 0.009 0.000 1.176 16 A CA 1.856 53.883 52.037 -0.015 0.000 0.631 16 A CB -0.935 18.056 19.000 -0.015 0.000 0.814 16 A HN 0.385 nan 8.150 nan 0.000 0.446 17 V N 0.897 120.816 119.914 0.007 0.000 2.261 17 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 17 V C 2.331 178.448 176.094 0.038 0.000 1.047 17 V CA 2.166 64.489 62.300 0.038 0.000 1.015 17 V CB -0.927 30.933 31.823 0.062 0.000 0.642 17 V HN 0.563 nan 8.190 nan 0.000 0.446 18 N N -0.090 118.609 118.700 -0.002 0.000 2.149 18 N HA -0.167 4.572 4.740 -0.002 0.000 0.188 18 N C 2.133 177.648 175.510 0.009 0.000 1.019 18 N CA 1.841 54.870 53.050 -0.034 0.000 0.857 18 N CB -0.401 38.032 38.487 -0.090 0.000 0.997 18 N HN 0.472 nan 8.380 nan 0.000 0.426 19 S N 0.332 116.043 115.700 0.019 0.000 2.371 19 S HA -0.016 4.453 4.470 -0.002 0.000 0.224 19 S C 1.830 176.477 174.600 0.078 0.000 1.029 19 S CA 0.352 58.575 58.200 0.038 0.000 0.978 19 S CB -0.194 63.019 63.200 0.022 0.000 0.833 19 S HN 0.203 nan 8.310 nan 0.000 0.466 20 L N 1.738 123.020 121.223 0.099 0.000 2.093 20 L HA 0.064 4.403 4.340 -0.002 0.000 0.208 20 L C 2.251 179.289 176.870 0.281 0.000 1.085 20 L CA 1.489 56.432 54.840 0.172 0.000 0.755 20 L CB -0.763 41.387 42.059 0.152 0.000 0.904 20 L HN 0.201 nan 8.230 nan 0.000 0.435 21 V N 0.280 120.325 119.914 0.219 0.000 2.255 21 V HA -0.335 3.784 4.120 -0.002 0.000 0.247 21 V C 2.522 178.757 176.094 0.235 0.000 1.051 21 V CA 2.166 64.624 62.300 0.265 0.000 1.018 21 V CB -0.976 30.967 31.823 0.199 0.000 0.641 21 V HN 0.636 nan 8.190 nan 0.000 0.445 22 N N 0.156 118.951 118.700 0.159 0.000 2.149 22 N HA -0.183 4.556 4.740 -0.002 0.000 0.188 22 N C 1.850 177.431 175.510 0.118 0.000 1.019 22 N CA 1.536 54.657 53.050 0.119 0.000 0.857 22 N CB -0.126 38.418 38.487 0.095 0.000 0.997 22 N HN 0.390 nan 8.380 nan 0.000 0.426 23 L N 0.424 121.723 121.223 0.128 0.000 2.141 23 L HA -0.077 4.262 4.340 -0.002 0.000 0.209 23 L C 1.659 178.565 176.870 0.060 0.000 1.094 23 L CA 1.442 56.325 54.840 0.072 0.000 0.763 23 L CB -0.953 41.128 42.059 0.038 0.000 0.908 23 L HN 0.148 nan 8.230 nan 0.000 0.437 24 Y N -1.132 119.268 120.300 0.167 0.000 2.243 24 Y HA -0.112 4.437 4.550 -0.002 0.000 0.293 24 Y C 2.356 178.429 175.900 0.289 0.000 1.124 24 Y CA 1.366 59.624 58.100 0.264 0.000 1.159 24 Y CB -0.098 38.587 38.460 0.375 0.000 1.008 24 Y HN 0.085 nan 8.280 nan 0.000 0.527 25 L N -0.132 121.254 121.223 0.272 0.000 2.079 25 L HA -0.312 4.027 4.340 -0.002 0.000 0.210 25 L C 2.561 179.528 176.870 0.162 0.000 1.081 25 L CA 1.853 56.723 54.840 0.050 0.000 0.752 25 L CB -0.466 41.483 42.059 -0.184 0.000 0.896 25 L HN 0.295 nan 8.230 nan 0.000 0.433 26 Q N -0.404 119.485 119.800 0.148 0.000 2.079 26 Q HA -0.203 4.136 4.340 -0.002 0.000 0.200 26 Q C 2.263 178.340 176.000 0.128 0.000 0.974 26 Q CA 1.554 57.449 55.803 0.154 0.000 0.840 26 Q CB -0.069 28.722 28.738 0.088 0.000 0.898 26 Q HN 0.511 nan 8.270 nan 0.000 0.430 27 A N 0.067 122.936 122.820 0.082 0.000 1.933 27 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 27 A C 2.187 179.841 177.584 0.116 0.000 1.175 27 A CA 1.660 53.690 52.037 -0.011 0.000 0.628 27 A CB -0.962 18.020 19.000 -0.030 0.000 0.814 27 A HN 0.465 nan 8.150 nan 0.000 0.444 28 S N -1.707 114.177 115.700 0.306 0.000 2.351 28 S HA -0.215 4.254 4.470 -0.002 0.000 0.220 28 S C 1.961 176.773 174.600 0.354 0.000 1.035 28 S CA 1.710 60.142 58.200 0.387 0.000 1.031 28 S CB -0.586 62.887 63.200 0.455 0.000 0.928 28 S HN 0.589 nan 8.310 nan 0.000 0.433 29 Y N 2.455 122.848 120.300 0.155 0.000 2.114 29 Y HA -0.133 4.416 4.550 -0.002 0.000 0.282 29 Y C 2.765 178.726 175.900 0.101 0.000 1.165 29 Y CA 1.989 60.164 58.100 0.125 0.000 1.148 29 Y CB -1.369 37.144 38.460 0.088 0.000 0.972 29 Y HN 0.317 nan 8.280 nan 0.000 0.504 30 T N -0.128 114.510 114.554 0.139 0.000 2.720 30 T HA -0.244 4.105 4.350 -0.002 0.000 0.268 30 T C 1.663 176.264 174.700 -0.164 0.000 1.037 30 T CA 1.910 63.966 62.100 -0.073 0.000 1.144 30 T CB -0.628 68.087 68.868 -0.256 0.000 0.864 30 T HN 0.308 nan 8.240 nan 0.000 0.444 31 Y N 0.739 121.045 120.300 0.010 0.000 2.242 31 Y HA 0.067 4.617 4.550 -0.001 0.000 0.291 31 Y C 2.129 178.075 175.900 0.078 0.000 1.137 31 Y CA -0.143 57.945 58.100 -0.020 0.000 1.181 31 Y CB -0.854 37.642 38.460 0.060 0.000 0.989 31 Y HN 0.120 nan 8.280 nan 0.000 0.527 32 L N -0.875 120.555 121.223 0.346 0.000 2.083 32 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 32 L C 2.533 179.676 176.870 0.456 0.000 1.083 32 L CA 2.076 57.160 54.840 0.407 0.000 0.752 32 L CB -1.052 41.272 42.059 0.441 0.000 0.899 32 L HN 0.171 nan 8.230 nan 0.000 0.433 33 S N -0.899 115.007 115.700 0.342 0.000 2.345 33 S HA -0.152 4.317 4.470 -0.002 0.000 0.220 33 S C 2.077 176.856 174.600 0.298 0.000 1.031 33 S CA 1.499 59.914 58.200 0.358 0.000 0.996 33 S CB -0.462 62.953 63.200 0.359 0.000 0.882 33 S HN 0.485 nan 8.310 nan 0.000 0.445 34 L N 1.052 122.214 121.223 -0.102 0.000 2.079 34 L HA -0.044 4.295 4.340 -0.002 0.000 0.210 34 L C 2.745 179.733 176.870 0.196 0.000 1.081 34 L CA 1.293 55.892 54.840 -0.402 0.000 0.752 34 L CB -0.954 40.492 42.059 -1.021 0.000 0.896 34 L HN 0.524 nan 8.230 nan 0.000 0.433 35 G N -0.493 108.454 108.800 0.246 0.000 2.453 35 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.215 35 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.215 35 G C 1.319 176.298 174.900 0.131 0.000 1.201 35 G CA 0.645 45.883 45.100 0.230 0.000 0.784 35 G HN 0.273 nan 8.290 nan 0.000 0.545 36 F N -0.645 119.459 119.950 0.256 0.000 2.451 36 F HA 0.076 4.602 4.527 -0.002 0.000 0.299 36 F C 2.216 178.128 175.800 0.187 0.000 1.101 36 F CA 0.626 58.749 58.000 0.205 0.000 1.436 36 F CB -0.228 38.878 39.000 0.176 0.000 1.074 36 F HN 0.219 nan 8.300 nan 0.000 0.553 37 Y N -0.239 120.209 120.300 0.247 0.000 2.200 37 Y HA -0.225 4.324 4.550 -0.002 0.000 0.290 37 Y C 1.688 177.538 175.900 -0.084 0.000 1.137 37 Y CA 1.356 59.496 58.100 0.066 0.000 1.163 37 Y CB -0.834 37.648 38.460 0.037 0.000 0.988 37 Y HN 0.007 nan 8.280 nan 0.000 0.518 38 F N 0.044 120.006 119.950 0.020 0.000 2.748 38 F HA 0.008 4.534 4.527 -0.002 0.000 0.299 38 F C 1.877 177.646 175.800 -0.050 0.000 1.154 38 F CA 1.232 59.193 58.000 -0.064 0.000 1.446 38 F CB -0.319 38.749 39.000 0.115 0.000 1.112 38 F HN 0.123 nan 8.300 nan 0.000 0.584 39 D N -0.025 120.440 120.400 0.109 0.000 2.348 39 D HA -0.021 4.618 4.640 -0.002 0.000 0.211 39 D C 0.801 177.136 176.300 0.057 0.000 0.998 39 D CA 0.179 54.234 54.000 0.093 0.000 0.873 39 D CB 0.159 41.037 40.800 0.129 0.000 0.925 39 D HN 0.036 nan 8.370 nan 0.000 0.524 40 R N 0.929 121.417 120.500 -0.020 0.000 2.679 40 R HA 0.035 4.374 4.340 -0.002 0.000 0.268 40 R C 1.382 177.657 176.300 -0.042 0.000 1.044 40 R CA 0.553 56.627 56.100 -0.042 0.000 1.105 40 R CB 0.502 30.720 30.300 -0.136 0.000 0.989 40 R HN 0.287 nan 8.270 nan 0.000 0.447 41 D N 1.910 122.303 120.400 -0.013 0.000 2.264 41 D HA -0.178 4.461 4.640 -0.002 0.000 0.208 41 D C 0.401 176.691 176.300 -0.018 0.000 0.966 41 D CA 1.035 55.031 54.000 -0.006 0.000 0.864 41 D CB 0.022 40.826 40.800 0.007 0.000 0.933 41 D HN 0.620 nan 8.370 nan 0.000 0.499 42 D N 0.728 121.105 120.400 -0.038 0.000 2.339 42 D HA -0.024 4.615 4.640 -0.002 0.000 0.217 42 D C 1.784 178.047 176.300 -0.062 0.000 1.050 42 D CA -0.059 53.920 54.000 -0.035 0.000 0.856 42 D CB 0.388 41.175 40.800 -0.021 0.000 0.922 42 D HN 0.249 nan 8.370 nan 0.000 0.518 43 V N 0.637 120.480 119.914 -0.117 0.000 2.721 43 V HA 0.325 4.444 4.120 -0.002 0.000 0.236 43 V C 1.145 177.226 176.094 -0.023 0.000 1.116 43 V CA 0.400 62.608 62.300 -0.154 0.000 1.148 43 V CB -0.847 30.691 31.823 -0.474 0.000 0.886 43 V HN 0.343 nan 8.190 nan 0.000 0.490 44 A N 1.140 123.951 122.820 -0.015 0.000 2.136 44 A HA -0.187 4.132 4.320 -0.002 0.000 0.274 44 A C -0.212 177.413 177.584 0.070 0.000 1.388 44 A CA 0.840 52.896 52.037 0.032 0.000 0.741 44 A CB -1.878 17.133 19.000 0.017 0.000 1.173 44 A HN 0.506 nan 8.150 nan 0.000 0.329 45 L N 0.860 122.156 121.223 0.121 0.000 2.492 45 L HA 0.272 4.611 4.340 -0.002 0.000 0.258 45 L C 1.323 178.238 176.870 0.075 0.000 1.028 45 L CA -0.276 54.623 54.840 0.098 0.000 0.900 45 L CB 1.286 43.429 42.059 0.139 0.000 1.191 45 L HN 0.741 nan 8.230 nan 0.000 0.459 46 E N 1.984 122.206 120.200 0.036 0.000 2.153 46 E HA -0.153 4.196 4.350 -0.002 0.000 0.194 46 E C 1.742 178.352 176.600 0.016 0.000 0.988 46 E CA 1.519 57.934 56.400 0.025 0.000 0.811 46 E CB 0.423 30.120 29.700 -0.004 0.000 0.746 46 E HN 0.874 nan 8.360 nan 0.000 0.466 47 G N 0.725 109.511 108.800 -0.023 0.000 2.421 47 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.216 47 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.216 47 G C 1.668 176.507 174.900 -0.102 0.000 1.171 47 G CA 1.116 46.188 45.100 -0.047 0.000 0.775 47 G HN 0.224 nan 8.290 nan 0.000 0.543 48 V N 0.844 120.633 119.914 -0.209 0.000 2.307 48 V HA -0.170 3.948 4.120 -0.002 0.000 0.245 48 V C 2.995 178.978 176.094 -0.184 0.000 1.045 48 V CA 2.167 64.216 62.300 -0.418 0.000 1.024 48 V CB -0.658 30.716 31.823 -0.747 0.000 0.651 48 V HN 0.487 nan 8.190 nan 0.000 0.449 49 S N -0.840 114.878 115.700 0.029 0.000 2.359 49 S HA -0.327 4.142 4.470 -0.002 0.000 0.224 49 S C 2.143 176.804 174.600 0.103 0.000 1.035 49 S CA 2.117 60.422 58.200 0.175 0.000 1.018 49 S CB -0.597 62.691 63.200 0.146 0.000 0.876 49 S HN 0.783 nan 8.310 nan 0.000 0.448 50 H N -1.049 117.996 119.070 -0.040 0.000 2.353 50 H HA -0.131 4.424 4.556 -0.002 0.000 0.300 50 H C 2.095 177.370 175.328 -0.090 0.000 1.090 50 H CA 1.767 57.776 56.048 -0.065 0.000 1.327 50 H CB -0.436 29.291 29.762 -0.059 0.000 1.383 50 H HN 0.577 nan 8.280 nan 0.000 0.508 51 F N 0.868 120.609 119.950 -0.349 0.000 2.065 51 F HA -0.276 4.249 4.527 -0.002 0.000 0.298 51 F C 1.968 177.450 175.800 -0.531 0.000 1.112 51 F CA 1.907 59.585 58.000 -0.536 0.000 1.212 51 F CB -0.828 37.741 39.000 -0.717 0.000 0.975 51 F HN 0.073 nan 8.300 nan 0.000 0.476 52 F N 0.176 120.054 119.950 -0.121 0.000 2.259 52 F HA -0.064 4.463 4.527 -0.001 0.000 0.298 52 F C 2.418 178.073 175.800 -0.243 0.000 1.088 52 F CA 0.891 58.767 58.000 -0.206 0.000 1.358 52 F CB -0.442 38.595 39.000 0.061 0.000 1.040 52 F HN -0.180 nan 8.300 nan 0.000 0.505 53 R N 0.437 120.908 120.500 -0.048 0.000 2.148 53 R HA -0.121 4.218 4.340 -0.002 0.000 0.227 53 R C 1.802 177.991 176.300 -0.184 0.000 1.103 53 R CA 1.217 57.268 56.100 -0.082 0.000 0.983 53 R CB -0.399 29.843 30.300 -0.096 0.000 0.874 53 R HN 0.434 nan 8.270 nan 0.000 0.451 54 E N 0.832 120.812 120.200 -0.365 0.000 2.046 54 E HA -0.116 4.233 4.350 -0.002 0.000 0.190 54 E C 2.057 178.429 176.600 -0.379 0.000 0.982 54 E CA 0.772 56.929 56.400 -0.405 0.000 0.800 54 E CB -0.050 29.318 29.700 -0.553 0.000 0.756 54 E HN 0.230 nan 8.360 nan 0.000 0.449 55 L N 0.785 121.684 121.223 -0.540 0.000 2.079 55 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 55 L C 2.543 179.209 176.870 -0.340 0.000 1.081 55 L CA 0.963 55.433 54.840 -0.618 0.000 0.752 55 L CB -0.390 40.971 42.059 -1.164 0.000 0.896 55 L HN 0.162 nan 8.230 nan 0.000 0.433 56 A N -0.463 122.265 122.820 -0.152 0.000 1.933 56 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 56 A C 2.167 179.790 177.584 0.064 0.000 1.175 56 A CA 1.873 53.981 52.037 0.118 0.000 0.628 56 A CB -0.373 18.734 19.000 0.178 0.000 0.814 56 A HN 0.339 nan 8.150 nan 0.000 0.444 57 E N -0.033 120.146 120.200 -0.034 0.000 2.216 57 E HA -0.067 4.282 4.350 -0.002 0.000 0.192 57 E C 1.916 178.460 176.600 -0.094 0.000 0.988 57 E CA 1.025 57.391 56.400 -0.056 0.000 0.834 57 E CB -0.137 29.518 29.700 -0.074 0.000 0.772 57 E HN 0.714 nan 8.360 nan 0.000 0.479 58 E N -0.029 120.105 120.200 -0.110 0.000 2.072 58 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 58 E C 1.715 178.294 176.600 -0.034 0.000 0.985 58 E CA 0.828 57.163 56.400 -0.109 0.000 0.801 58 E CB 0.068 29.682 29.700 -0.144 0.000 0.750 58 E HN 0.031 nan 8.360 nan 0.000 0.452 59 K N 0.795 121.250 120.400 0.092 0.000 2.211 59 K HA -0.096 4.223 4.320 -0.002 0.000 0.203 59 K C 1.973 178.609 176.600 0.061 0.000 1.050 59 K CA 0.615 57.085 56.287 0.305 0.000 0.945 59 K CB -0.288 32.511 32.500 0.499 0.000 0.732 59 K HN 0.076 nan 8.250 nan 0.000 0.451 60 R N 1.604 122.011 120.500 -0.154 0.000 2.073 60 R HA -0.120 4.219 4.340 -0.002 0.000 0.234 60 R C 1.757 177.604 176.300 -0.755 0.000 1.134 60 R CA 1.562 57.247 56.100 -0.692 0.000 0.952 60 R CB 0.027 30.146 30.300 -0.301 0.000 0.850 60 R HN 0.244 nan 8.270 nan 0.000 0.433 61 E N -0.911 119.070 120.200 -0.365 0.000 2.153 61 E HA -0.128 4.221 4.350 -0.002 0.000 0.194 61 E C 1.833 178.264 176.600 -0.282 0.000 0.988 61 E CA 1.003 57.232 56.400 -0.284 0.000 0.811 61 E CB -0.158 29.413 29.700 -0.215 0.000 0.746 61 E HN 0.576 nan 8.360 nan 0.000 0.466 62 G N 1.287 109.919 108.800 -0.279 0.000 2.453 62 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.215 62 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.215 62 G C 1.501 176.337 174.900 -0.107 0.000 1.201 62 G CA 1.222 46.164 45.100 -0.263 0.000 0.784 62 G HN 0.433 nan 8.290 nan 0.000 0.545 63 Y N 0.387 120.653 120.300 -0.058 0.000 2.352 63 Y HA 0.182 4.731 4.550 -0.001 0.000 0.292 63 Y C 2.237 178.203 175.900 0.109 0.000 1.136 63 Y CA 1.138 59.280 58.100 0.071 0.000 1.227 63 Y CB -0.548 38.024 38.460 0.188 0.000 0.991 63 Y HN 0.316 nan 8.280 nan 0.000 0.545 64 E N 0.460 120.683 120.200 0.039 0.000 2.152 64 E HA -0.129 4.220 4.350 -0.002 0.000 0.192 64 E C 2.212 178.874 176.600 0.103 0.000 0.983 64 E CA 0.523 56.980 56.400 0.095 0.000 0.818 64 E CB -0.092 29.571 29.700 -0.061 0.000 0.758 64 E HN 0.504 nan 8.360 nan 0.000 0.467 65 R N 0.614 121.168 120.500 0.090 0.000 2.073 65 R HA -0.053 4.286 4.340 -0.002 0.000 0.229 65 R C 2.330 178.840 176.300 0.350 0.000 1.120 65 R CA 0.617 56.820 56.100 0.172 0.000 0.967 65 R CB -0.033 30.316 30.300 0.081 0.000 0.862 65 R HN 0.129 nan 8.270 nan 0.000 0.436 66 L N 0.615 122.063 121.223 0.375 0.000 2.046 66 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 66 L C 2.335 179.292 176.870 0.145 0.000 1.077 66 L CA 1.213 56.219 54.840 0.277 0.000 0.747 66 L CB -0.314 41.872 42.059 0.211 0.000 0.896 66 L HN 0.257 nan 8.230 nan 0.000 0.432 67 L N -0.545 120.788 121.223 0.184 0.000 2.141 67 L HA -0.198 4.141 4.340 -0.002 0.000 0.209 67 L C 2.599 179.523 176.870 0.091 0.000 1.094 67 L CA 0.816 55.748 54.840 0.154 0.000 0.763 67 L CB -0.346 41.863 42.059 0.250 0.000 0.908 67 L HN 0.182 nan 8.230 nan 0.000 0.437 68 K N 0.275 120.727 120.400 0.086 0.000 2.025 68 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 68 K C 2.116 178.703 176.600 -0.021 0.000 1.049 68 K CA 1.400 57.713 56.287 0.043 0.000 0.933 68 K CB -0.236 32.296 32.500 0.054 0.000 0.714 68 K HN 0.027 nan 8.250 nan 0.000 0.438 69 M N 0.655 120.208 119.600 -0.079 0.000 2.159 69 M HA -0.175 4.304 4.480 -0.002 0.000 0.263 69 M C 1.922 178.082 176.300 -0.233 0.000 1.063 69 M CA 1.762 56.900 55.300 -0.271 0.000 1.110 69 M CB -0.419 31.718 32.600 -0.772 0.000 1.374 69 M HN 0.244 nan 8.290 nan 0.000 0.411 70 Q N 1.040 120.769 119.800 -0.119 0.000 2.030 70 Q HA -0.189 4.150 4.340 -0.002 0.000 0.204 70 Q C 1.476 177.433 176.000 -0.072 0.000 0.986 70 Q CA 2.671 58.443 55.803 -0.051 0.000 0.843 70 Q CB -0.381 28.366 28.738 0.015 0.000 0.904 70 Q HN 0.573 nan 8.270 nan 0.000 0.420 71 N N -0.438 118.234 118.700 -0.048 0.000 2.309 71 N HA -0.113 4.625 4.740 -0.002 0.000 0.182 71 N C 1.471 176.932 175.510 -0.081 0.000 1.018 71 N CA 1.123 54.148 53.050 -0.042 0.000 0.876 71 N CB -0.019 38.462 38.487 -0.010 0.000 0.972 71 N HN 0.364 nan 8.380 nan 0.000 0.434 72 Q N -0.330 119.399 119.800 -0.118 0.000 2.172 72 Q HA 0.056 4.395 4.340 -0.002 0.000 0.200 72 Q C 1.285 177.149 176.000 -0.226 0.000 0.964 72 Q CA 0.733 56.451 55.803 -0.142 0.000 0.855 72 Q CB 0.209 28.872 28.738 -0.125 0.000 0.918 72 Q HN 0.256 nan 8.270 nan 0.000 0.444 73 R N -1.040 119.251 120.500 -0.349 0.000 2.200 73 R HA 0.037 4.376 4.340 -0.002 0.000 0.208 73 R C 1.401 177.509 176.300 -0.321 0.000 1.033 73 R CA 0.982 56.745 56.100 -0.561 0.000 1.000 73 R CB 0.295 29.768 30.300 -1.378 0.000 0.906 73 R HN 0.454 nan 8.270 nan 0.000 0.462 74 G N -0.755 107.953 108.800 -0.153 0.000 2.211 74 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.201 74 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.201 74 G C 0.538 175.479 174.900 0.068 0.000 0.997 74 G CA -0.148 44.939 45.100 -0.022 0.000 0.652 74 G HN 0.612 nan 8.290 nan 0.000 0.500 75 G N -0.336 108.549 108.800 0.141 0.000 2.634 75 G HA2 0.538 4.497 3.960 -0.002 0.000 0.255 75 G HA3 0.538 4.497 3.960 -0.002 0.000 0.255 75 G C -0.184 174.756 174.900 0.066 0.000 1.205 75 G CA -0.376 44.842 45.100 0.196 0.000 0.884 75 G HN 0.314 nan 8.290 nan 0.000 0.549 76 R N -0.394 120.122 120.500 0.026 0.000 2.534 76 R HA 0.570 4.909 4.340 -0.002 0.000 0.301 76 R C 0.017 176.267 176.300 -0.082 0.000 0.961 76 R CA -0.840 55.246 56.100 -0.023 0.000 0.871 76 R CB 1.451 31.736 30.300 -0.025 0.000 1.170 76 R HN 0.639 nan 8.270 nan 0.000 0.446 77 A N 3.908 126.646 122.820 -0.135 0.000 2.401 77 A HA 0.572 4.891 4.320 -0.002 0.000 0.259 77 A C -0.344 176.971 177.584 -0.448 0.000 1.103 77 A CA -0.240 51.600 52.037 -0.329 0.000 0.789 77 A CB 0.294 19.057 19.000 -0.394 0.000 1.035 77 A HN 0.596 nan 8.150 nan 0.000 0.491 78 L N 2.704 123.599 121.223 -0.547 0.000 2.446 78 L HA 0.423 4.762 4.340 -0.002 0.000 0.268 78 L C -1.370 175.220 176.870 -0.467 0.000 0.975 78 L CA -0.235 54.367 54.840 -0.397 0.000 0.848 78 L CB 1.425 43.375 42.059 -0.181 0.000 1.225 78 L HN 0.646 nan 8.230 nan 0.000 0.410 79 F N 1.788 121.737 119.950 -0.002 0.000 2.385 79 F HA 0.510 5.036 4.527 -0.002 0.000 0.336 79 F C 0.604 176.399 175.800 -0.009 0.000 1.100 79 F CA -0.441 57.552 58.000 -0.012 0.000 1.116 79 F CB 1.061 40.047 39.000 -0.023 0.000 1.166 79 F HN 0.381 nan 8.300 nan 0.000 0.511 80 Q N 0.971 120.878 119.800 0.178 0.000 2.359 80 Q HA 0.305 4.644 4.340 -0.002 0.000 0.275 80 Q C -0.989 175.067 176.000 0.092 0.000 1.082 80 Q CA -1.031 54.832 55.803 0.100 0.000 0.849 80 Q CB 1.587 30.363 28.738 0.063 0.000 1.377 80 Q HN 0.519 nan 8.270 nan 0.000 0.452 81 D N 0.648 121.087 120.400 0.064 0.000 2.419 81 D HA 0.114 4.753 4.640 -0.002 0.000 0.236 81 D C -0.144 176.194 176.300 0.064 0.000 1.165 81 D CA 0.508 54.540 54.000 0.055 0.000 0.882 81 D CB 0.470 41.298 40.800 0.046 0.000 1.201 81 D HN 0.262 nan 8.370 nan 0.000 0.443 82 I N 1.533 122.147 120.570 0.073 0.000 2.307 82 I HA 0.106 4.275 4.170 -0.002 0.000 0.289 82 I C 0.707 176.923 176.117 0.165 0.000 1.021 82 I CA -0.762 60.606 61.300 0.114 0.000 1.224 82 I CB 0.832 38.892 38.000 0.101 0.000 1.376 82 I HN 0.090 nan 8.210 nan 0.000 0.470 83 K N 7.800 128.271 120.400 0.118 0.000 2.451 83 K HA 0.071 4.390 4.320 -0.002 0.000 0.280 83 K C 0.221 176.855 176.600 0.058 0.000 1.020 83 K CA -0.347 55.985 56.287 0.074 0.000 1.008 83 K CB 0.649 33.171 32.500 0.037 0.000 0.917 83 K HN 0.577 nan 8.250 nan 0.000 0.478 84 K N 4.210 124.594 120.400 -0.027 0.000 2.276 84 K HA 0.183 4.502 4.320 -0.002 0.000 0.259 84 K C -2.387 174.075 176.600 -0.230 0.000 1.001 84 K CA -1.325 54.813 56.287 -0.248 0.000 0.927 84 K CB -0.011 32.374 32.500 -0.192 0.000 0.969 84 K HN 0.273 nan 8.250 nan 0.000 0.490 85 P HA -0.089 nan 4.420 nan 0.000 0.267 85 P C -0.134 177.095 177.300 -0.118 0.000 1.201 85 P CA 0.135 63.179 63.100 -0.093 0.000 0.775 85 P CB 0.575 32.307 31.700 0.053 0.000 0.854 86 A N 1.409 124.186 122.820 -0.072 0.000 2.168 86 A HA -0.056 4.263 4.320 -0.002 0.000 0.215 86 A C 0.746 178.093 177.584 -0.395 0.000 1.152 86 A CA 1.351 53.284 52.037 -0.174 0.000 0.716 86 A CB -0.342 18.607 19.000 -0.085 0.000 0.794 86 A HN 0.494 nan 8.150 nan 0.000 0.465 87 E N -1.717 118.049 120.200 -0.723 0.000 2.445 87 E HA 0.310 4.659 4.350 -0.002 0.000 0.273 87 E C -0.829 175.272 176.600 -0.831 0.000 0.961 87 E CA -0.571 55.236 56.400 -0.989 0.000 0.807 87 E CB 0.951 29.616 29.700 -1.725 0.000 1.362 87 E HN 0.184 nan 8.360 nan 0.000 0.453 88 D N 0.037 120.024 120.400 -0.688 0.000 2.469 88 D HA 0.105 4.744 4.640 -0.002 0.000 0.240 88 D C -0.469 175.565 176.300 -0.442 0.000 1.087 88 D CA 0.457 54.217 54.000 -0.400 0.000 0.876 88 D CB 1.513 42.172 40.800 -0.234 0.000 1.160 88 D HN 0.280 nan 8.370 nan 0.000 0.497 89 E N -0.229 119.556 120.200 -0.692 0.000 2.272 89 E HA 0.224 4.573 4.350 -0.002 0.000 0.269 89 E C -0.642 175.307 176.600 -1.084 0.000 0.877 89 E CA -0.569 55.377 56.400 -0.757 0.000 0.755 89 E CB 1.780 31.268 29.700 -0.353 0.000 1.192 89 E HN 0.040 nan 8.360 nan 0.000 0.422 90 W N 1.727 122.220 121.300 -1.345 0.000 3.005 90 W HA 0.307 4.966 4.660 -0.001 0.000 0.374 90 W C 1.133 177.400 176.519 -0.419 0.000 1.076 90 W CA 0.374 57.276 57.345 -0.738 0.000 1.794 90 W CB 0.700 29.818 29.460 -0.570 0.000 1.113 90 W HN 0.979 nan 8.180 nan 0.000 0.584 91 G N 1.530 110.193 108.800 -0.229 0.000 2.550 91 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.277 91 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.277 91 G C 0.282 175.354 174.900 0.286 0.000 1.190 91 G CA -0.102 45.052 45.100 0.090 0.000 0.971 91 G HN 0.100 nan 8.290 nan 0.000 0.559 92 K N 0.182 120.730 120.400 0.248 0.000 2.107 92 K HA 0.488 4.807 4.320 -0.002 0.000 0.251 92 K C 1.906 178.744 176.600 0.397 0.000 1.012 92 K CA 0.094 56.560 56.287 0.298 0.000 0.920 92 K CB 0.543 33.152 32.500 0.182 0.000 1.033 92 K HN 0.519 nan 8.250 nan 0.000 0.478 93 T N 1.851 116.641 114.554 0.394 0.000 2.624 93 T HA -0.146 4.203 4.350 -0.002 0.000 0.268 93 T C -1.119 173.708 174.700 0.211 0.000 1.041 93 T CA 1.567 63.845 62.100 0.297 0.000 1.159 93 T CB -0.965 67.955 68.868 0.087 0.000 0.863 93 T HN 0.499 nan 8.240 nan 0.000 0.434 94 P HA -0.072 nan 4.420 nan 0.000 0.216 94 P C 1.148 178.542 177.300 0.157 0.000 1.150 94 P CA 1.120 64.296 63.100 0.127 0.000 0.843 94 P CB -0.096 31.660 31.700 0.095 0.000 0.787 95 D N -0.731 119.777 120.400 0.179 0.000 2.097 95 D HA -0.105 4.534 4.640 -0.002 0.000 0.197 95 D C 2.021 178.452 176.300 0.220 0.000 0.984 95 D CA 1.545 55.651 54.000 0.177 0.000 0.826 95 D CB -0.753 40.143 40.800 0.160 0.000 0.973 95 D HN 0.059 nan 8.370 nan 0.000 0.460 96 A N 0.926 123.923 122.820 0.295 0.000 1.902 96 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 96 A C 2.153 179.869 177.584 0.221 0.000 1.181 96 A CA 1.668 53.861 52.037 0.261 0.000 0.623 96 A CB -0.489 18.795 19.000 0.474 0.000 0.818 96 A HN 0.125 nan 8.150 nan 0.000 0.443 97 M N 0.023 119.797 119.600 0.291 0.000 2.117 97 M HA -0.078 4.401 4.480 -0.002 0.000 0.262 97 M C 1.806 178.235 176.300 0.215 0.000 1.065 97 M CA 1.706 57.177 55.300 0.284 0.000 1.114 97 M CB -0.472 32.225 32.600 0.160 0.000 1.361 97 M HN 0.378 nan 8.290 nan 0.000 0.408 98 K N -0.658 119.845 120.400 0.171 0.000 2.097 98 K HA -0.070 4.249 4.320 -0.002 0.000 0.206 98 K C 1.964 178.644 176.600 0.132 0.000 1.049 98 K CA 1.353 57.723 56.287 0.139 0.000 0.933 98 K CB -0.387 32.186 32.500 0.120 0.000 0.717 98 K HN 0.434 nan 8.250 nan 0.000 0.442 99 A N 1.483 124.385 122.820 0.137 0.000 1.898 99 A HA -0.092 4.227 4.320 -0.002 0.000 0.216 99 A C 2.356 179.979 177.584 0.066 0.000 1.181 99 A CA 1.770 53.874 52.037 0.112 0.000 0.620 99 A CB -0.581 18.518 19.000 0.165 0.000 0.819 99 A HN 0.327 nan 8.150 nan 0.000 0.442 100 A N -0.846 122.041 122.820 0.112 0.000 1.930 100 A HA -0.059 4.260 4.320 -0.002 0.000 0.217 100 A C 2.184 179.913 177.584 0.240 0.000 1.175 100 A CA 2.060 54.239 52.037 0.238 0.000 0.627 100 A CB -0.489 18.849 19.000 0.563 0.000 0.815 100 A HN 0.613 nan 8.150 nan 0.000 0.443 101 M N 0.318 120.040 119.600 0.202 0.000 2.086 101 M HA -0.053 4.425 4.480 -0.002 0.000 0.261 101 M C 2.123 178.492 176.300 0.116 0.000 1.067 101 M CA 2.037 57.434 55.300 0.160 0.000 1.116 101 M CB -0.436 32.245 32.600 0.136 0.000 1.348 101 M HN 0.334 nan 8.290 nan 0.000 0.407 102 A N -0.032 122.845 122.820 0.095 0.000 1.902 102 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 102 A C 2.103 179.715 177.584 0.047 0.000 1.181 102 A CA 1.733 53.809 52.037 0.065 0.000 0.623 102 A CB -1.214 17.822 19.000 0.059 0.000 0.818 102 A HN 0.616 nan 8.150 nan 0.000 0.443 103 L N -0.159 121.086 121.223 0.037 0.000 2.083 103 L HA -0.136 4.203 4.340 -0.002 0.000 0.209 103 L C 2.082 178.968 176.870 0.027 0.000 1.083 103 L CA 2.275 57.108 54.840 -0.010 0.000 0.752 103 L CB -0.684 41.307 42.059 -0.114 0.000 0.899 103 L HN 0.354 nan 8.230 nan 0.000 0.433 104 E N 0.200 120.459 120.200 0.097 0.000 2.047 104 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 104 E C 2.161 178.804 176.600 0.072 0.000 0.987 104 E CA 1.140 57.606 56.400 0.110 0.000 0.799 104 E CB -0.283 29.510 29.700 0.154 0.000 0.752 104 E HN 0.555 nan 8.360 nan 0.000 0.449 105 K N 0.929 121.369 120.400 0.067 0.000 2.113 105 K HA -0.172 4.147 4.320 -0.002 0.000 0.208 105 K C 2.204 178.826 176.600 0.036 0.000 1.047 105 K CA 1.045 57.363 56.287 0.052 0.000 0.928 105 K CB -0.109 32.421 32.500 0.049 0.000 0.716 105 K HN 0.006 nan 8.250 nan 0.000 0.446 106 K N 1.329 121.743 120.400 0.023 0.000 2.025 106 K HA -0.100 4.219 4.320 -0.002 0.000 0.207 106 K C 2.171 178.768 176.600 -0.004 0.000 1.049 106 K CA 0.886 57.177 56.287 0.006 0.000 0.933 106 K CB -0.030 32.465 32.500 -0.008 0.000 0.714 106 K HN 0.040 nan 8.250 nan 0.000 0.438 107 L N 1.204 122.411 121.223 -0.026 0.000 2.046 107 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 107 L C 2.440 179.333 176.870 0.038 0.000 1.077 107 L CA 1.335 56.140 54.840 -0.059 0.000 0.747 107 L CB -0.621 41.354 42.059 -0.140 0.000 0.896 107 L HN 0.333 nan 8.230 nan 0.000 0.432 108 N N -0.024 118.714 118.700 0.062 0.000 2.069 108 N HA -0.268 4.471 4.740 -0.002 0.000 0.191 108 N C 1.873 177.420 175.510 0.063 0.000 1.031 108 N CA 1.579 54.678 53.050 0.080 0.000 0.852 108 N CB -0.097 38.432 38.487 0.070 0.000 1.018 108 N HN 0.162 nan 8.380 nan 0.000 0.423 109 Q N 0.054 119.881 119.800 0.046 0.000 2.084 109 Q HA 0.081 4.420 4.340 -0.002 0.000 0.202 109 Q C 1.836 177.863 176.000 0.044 0.000 0.978 109 Q CA 1.965 57.792 55.803 0.040 0.000 0.844 109 Q CB -0.727 28.030 28.738 0.031 0.000 0.898 109 Q HN 0.447 nan 8.270 nan 0.000 0.426 110 A N -0.263 122.582 122.820 0.041 0.000 1.969 110 A HA -0.086 4.233 4.320 -0.002 0.000 0.218 110 A C 2.058 179.681 177.584 0.064 0.000 1.169 110 A CA 1.089 53.153 52.037 0.046 0.000 0.635 110 A CB -0.573 18.448 19.000 0.036 0.000 0.810 110 A HN 0.441 nan 8.150 nan 0.000 0.445 111 L N -0.778 120.492 121.223 0.078 0.000 2.027 111 L HA -0.152 4.187 4.340 -0.002 0.000 0.206 111 L C 2.528 179.452 176.870 0.090 0.000 1.074 111 L CA 1.120 56.010 54.840 0.083 0.000 0.745 111 L CB -0.538 41.586 42.059 0.107 0.000 0.898 111 L HN 0.374 nan 8.230 nan 0.000 0.433 112 L N -0.545 120.725 121.223 0.078 0.000 2.083 112 L HA -0.230 4.109 4.340 -0.002 0.000 0.209 112 L C 2.214 179.154 176.870 0.116 0.000 1.083 112 L CA 1.017 55.908 54.840 0.086 0.000 0.752 112 L CB -0.684 41.407 42.059 0.053 0.000 0.899 112 L HN 0.273 nan 8.230 nan 0.000 0.433 113 D N 0.118 120.567 120.400 0.082 0.000 2.117 113 D HA -0.177 4.462 4.640 -0.002 0.000 0.197 113 D C 2.069 178.410 176.300 0.068 0.000 0.987 113 D CA 1.073 55.113 54.000 0.066 0.000 0.829 113 D CB -0.193 40.634 40.800 0.045 0.000 0.961 113 D HN 0.152 nan 8.370 nan 0.000 0.460 114 L N 0.349 121.617 121.223 0.075 0.000 2.201 114 L HA -0.118 4.221 4.340 -0.002 0.000 0.212 114 L C 2.026 178.947 176.870 0.084 0.000 1.105 114 L CA 1.671 56.550 54.840 0.065 0.000 0.775 114 L CB -0.571 41.525 42.059 0.061 0.000 0.913 114 L HN 0.153 nan 8.230 nan 0.000 0.440 115 H N -0.529 118.561 119.070 0.033 0.000 2.395 115 H HA -0.013 4.541 4.556 -0.002 0.000 0.299 115 H C 1.924 177.272 175.328 0.034 0.000 1.070 115 H CA 1.223 57.295 56.048 0.040 0.000 1.356 115 H CB 0.354 30.140 29.762 0.039 0.000 1.401 115 H HN 0.446 nan 8.280 nan 0.000 0.524 116 A N 1.294 124.161 122.820 0.078 0.000 1.933 116 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 116 A C 2.467 180.032 177.584 -0.032 0.000 1.175 116 A CA 1.355 53.407 52.037 0.025 0.000 0.628 116 A CB -0.745 18.293 19.000 0.063 0.000 0.814 116 A HN 0.435 nan 8.150 nan 0.000 0.444 117 L N -0.105 121.107 121.223 -0.019 0.000 2.217 117 L HA 0.084 4.423 4.340 -0.002 0.000 0.211 117 L C 2.242 179.082 176.870 -0.051 0.000 1.107 117 L CA 1.988 56.811 54.840 -0.028 0.000 0.783 117 L CB -0.797 41.252 42.059 -0.016 0.000 0.919 117 L HN 0.259 nan 8.230 nan 0.000 0.442 118 G N -1.427 107.324 108.800 -0.080 0.000 2.402 118 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.216 118 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.216 118 G C 1.570 176.401 174.900 -0.114 0.000 1.162 118 G CA 0.781 45.827 45.100 -0.090 0.000 0.777 118 G HN 0.447 nan 8.290 nan 0.000 0.539 119 S N 0.980 116.570 115.700 -0.184 0.000 2.368 119 S HA -0.000 4.469 4.470 -0.002 0.000 0.225 119 S C 2.805 177.369 174.600 -0.060 0.000 1.030 119 S CA 1.176 59.298 58.200 -0.130 0.000 0.999 119 S CB -0.390 62.728 63.200 -0.136 0.000 0.844 119 S HN 0.568 nan 8.310 nan 0.000 0.459 120 A N 1.682 124.473 122.820 -0.049 0.000 1.940 120 A HA -0.085 4.234 4.320 -0.002 0.000 0.219 120 A C 1.922 179.492 177.584 -0.024 0.000 1.176 120 A CA 1.197 53.217 52.037 -0.028 0.000 0.631 120 A CB -0.273 18.714 19.000 -0.023 0.000 0.814 120 A HN 0.244 nan 8.150 nan 0.000 0.446 121 R N 0.136 120.619 120.500 -0.028 0.000 2.334 121 R HA 0.053 4.392 4.340 -0.002 0.000 0.220 121 R C 0.267 176.562 176.300 -0.007 0.000 0.917 121 R CA 0.884 56.972 56.100 -0.020 0.000 1.073 121 R CB -1.256 29.027 30.300 -0.028 0.000 1.056 121 R HN 0.763 nan 8.270 nan 0.000 0.506 122 T N -0.419 114.128 114.554 -0.011 0.000 3.357 122 T HA -0.200 4.149 4.350 -0.002 0.000 0.422 122 T C -0.404 174.308 174.700 0.020 0.000 0.768 122 T CA 0.574 62.674 62.100 -0.000 0.000 2.153 122 T CB -1.327 67.544 68.868 0.006 0.000 1.688 122 T HN 0.145 nan 8.240 nan 0.000 0.659 123 D N 2.683 123.096 120.400 0.022 0.000 2.432 123 D HA 0.310 4.949 4.640 -0.002 0.000 0.265 123 D C -0.819 175.522 176.300 0.068 0.000 1.160 123 D CA -2.216 51.824 54.000 0.068 0.000 0.911 123 D CB 1.685 42.543 40.800 0.096 0.000 1.052 123 D HN 0.277 nan 8.370 nan 0.000 0.508 124 P HA -0.167 nan 4.420 nan 0.000 0.219 124 P C 1.415 178.789 177.300 0.123 0.000 1.150 124 P CA 0.798 63.947 63.100 0.083 0.000 0.814 124 P CB 0.358 32.105 31.700 0.078 0.000 0.787 125 H N 0.246 119.357 119.070 0.069 0.000 2.353 125 H HA -0.092 4.463 4.556 -0.002 0.000 0.300 125 H C 2.007 177.421 175.328 0.143 0.000 1.090 125 H CA 1.147 57.246 56.048 0.085 0.000 1.327 125 H CB -0.326 29.455 29.762 0.032 0.000 1.383 125 H HN -0.017 nan 8.280 nan 0.000 0.508 126 L N 0.556 121.842 121.223 0.104 0.000 2.046 126 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 126 L C 2.773 179.743 176.870 0.168 0.000 1.077 126 L CA 1.471 56.384 54.840 0.122 0.000 0.747 126 L CB -0.766 41.387 42.059 0.156 0.000 0.896 126 L HN 0.326 nan 8.230 nan 0.000 0.432 127 C N -0.286 119.084 119.300 0.116 0.000 2.432 127 C HA -0.171 4.288 4.460 -0.002 0.000 0.277 127 C C 2.481 177.603 174.990 0.219 0.000 1.249 127 C CA 1.065 60.195 59.018 0.187 0.000 1.725 127 C CB -1.098 26.682 27.740 0.067 0.000 2.028 127 C HN 0.731 nan 8.230 nan 0.000 0.477 128 D N -0.257 120.214 120.400 0.118 0.000 2.084 128 D HA -0.192 4.447 4.640 -0.002 0.000 0.194 128 D C 1.911 178.245 176.300 0.056 0.000 0.990 128 D CA 1.254 55.291 54.000 0.063 0.000 0.826 128 D CB -0.398 40.419 40.800 0.029 0.000 0.971 128 D HN 0.468 nan 8.370 nan 0.000 0.453 129 F N 0.710 120.602 119.950 -0.098 0.000 2.063 129 F HA -0.228 4.298 4.527 -0.002 0.000 0.298 129 F C 1.963 177.884 175.800 0.202 0.000 1.109 129 F CA 1.614 59.626 58.000 0.019 0.000 1.212 129 F CB -0.216 38.743 39.000 -0.068 0.000 0.973 129 F HN 0.034 nan 8.300 nan 0.000 0.480 130 L N -0.119 121.210 121.223 0.176 0.000 2.093 130 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 130 L C 2.361 179.277 176.870 0.078 0.000 1.085 130 L CA 1.591 56.509 54.840 0.129 0.000 0.755 130 L CB -0.783 41.377 42.059 0.169 0.000 0.904 130 L HN 0.187 nan 8.230 nan 0.000 0.435 131 E N -0.523 119.693 120.200 0.027 0.000 2.110 131 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 131 E C 2.067 178.602 176.600 -0.109 0.000 0.988 131 E CA 1.725 58.099 56.400 -0.044 0.000 0.804 131 E CB -0.021 29.659 29.700 -0.033 0.000 0.745 131 E HN 0.434 nan 8.360 nan 0.000 0.458 132 T N -0.321 114.108 114.554 -0.209 0.000 2.851 132 T HA -0.046 4.303 4.350 -0.002 0.000 0.262 132 T C 1.351 175.725 174.700 -0.542 0.000 1.043 132 T CA 0.852 62.702 62.100 -0.417 0.000 1.140 132 T CB -0.026 68.461 68.868 -0.635 0.000 0.872 132 T HN 0.262 nan 8.240 nan 0.000 0.446 133 H N -1.245 117.663 119.070 -0.270 0.000 2.750 133 H HA 0.320 4.874 4.556 -0.002 0.000 0.263 133 H C 1.026 175.970 175.328 -0.640 0.000 0.964 133 H CA 0.360 56.106 56.048 -0.504 0.000 1.205 133 H CB 0.405 29.678 29.762 -0.816 0.000 1.454 133 H HN 0.398 nan 8.280 nan 0.000 0.503 134 F N -0.326 119.553 119.950 -0.119 0.000 2.531 134 F HA 0.131 4.658 4.527 -0.001 0.000 0.273 134 F C 2.257 178.047 175.800 -0.018 0.000 0.960 134 F CA -0.137 57.834 58.000 -0.048 0.000 1.207 134 F CB -0.127 38.862 39.000 -0.019 0.000 1.012 134 F HN -0.151 nan 8.300 nan 0.000 0.738 135 L N 0.624 121.948 121.223 0.168 0.000 1.978 135 L HA -0.285 4.054 4.340 -0.002 0.000 0.218 135 L C 2.047 178.936 176.870 0.032 0.000 1.075 135 L CA 2.162 57.044 54.840 0.070 0.000 0.767 135 L CB -0.606 41.451 42.059 -0.004 0.000 0.890 135 L HN 0.177 nan 8.230 nan 0.000 0.434 136 D N -0.660 119.736 120.400 -0.005 0.000 2.178 136 D HA -0.167 4.472 4.640 -0.002 0.000 0.202 136 D C 2.124 178.418 176.300 -0.011 0.000 0.974 136 D CA 0.766 54.754 54.000 -0.019 0.000 0.841 136 D CB 0.137 40.912 40.800 -0.043 0.000 0.953 136 D HN 0.194 nan 8.370 nan 0.000 0.478 137 E N 0.537 120.727 120.200 -0.016 0.000 2.085 137 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 137 E C 2.004 178.617 176.600 0.022 0.000 0.994 137 E CA 0.834 57.222 56.400 -0.020 0.000 0.801 137 E CB -0.164 29.502 29.700 -0.056 0.000 0.743 137 E HN 0.485 nan 8.360 nan 0.000 0.453 138 E N 0.496 120.735 120.200 0.066 0.000 2.072 138 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 138 E C 2.392 179.028 176.600 0.060 0.000 0.985 138 E CA 0.555 57.009 56.400 0.090 0.000 0.801 138 E CB -0.182 29.596 29.700 0.130 0.000 0.750 138 E HN 0.106 nan 8.360 nan 0.000 0.452 139 V N 1.606 121.544 119.914 0.039 0.000 2.343 139 V HA -0.237 3.882 4.120 -0.002 0.000 0.247 139 V C 2.326 178.430 176.094 0.017 0.000 1.051 139 V CA 1.656 63.971 62.300 0.025 0.000 1.036 139 V CB -0.416 31.412 31.823 0.009 0.000 0.654 139 V HN 0.180 nan 8.190 nan 0.000 0.451 140 K N -0.387 120.018 120.400 0.008 0.000 2.026 140 K HA -0.170 4.149 4.320 -0.002 0.000 0.208 140 K C 2.147 178.755 176.600 0.013 0.000 1.048 140 K CA 1.410 57.697 56.287 -0.001 0.000 0.929 140 K CB -0.438 32.054 32.500 -0.013 0.000 0.713 140 K HN 0.243 nan 8.250 nan 0.000 0.439 141 L N 1.792 123.031 121.223 0.026 0.000 2.042 141 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 141 L C 1.890 178.808 176.870 0.079 0.000 1.076 141 L CA 1.618 56.487 54.840 0.049 0.000 0.749 141 L CB -0.397 41.690 42.059 0.047 0.000 0.893 141 L HN 0.187 nan 8.230 nan 0.000 0.432 142 I N -0.749 119.863 120.570 0.070 0.000 2.252 142 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 142 I C 2.417 178.564 176.117 0.051 0.000 1.102 142 I CA 1.143 62.488 61.300 0.075 0.000 1.385 142 I CB -0.402 37.638 38.000 0.066 0.000 1.064 142 I HN 0.232 nan 8.210 nan 0.000 0.414 143 K N 1.918 122.334 120.400 0.026 0.000 2.057 143 K HA -0.212 4.107 4.320 -0.002 0.000 0.207 143 K C 2.020 178.606 176.600 -0.023 0.000 1.049 143 K CA 1.668 57.954 56.287 -0.001 0.000 0.931 143 K CB -0.286 32.207 32.500 -0.011 0.000 0.714 143 K HN 0.106 nan 8.250 nan 0.000 0.440 144 K N -0.235 120.157 120.400 -0.013 0.000 2.057 144 K HA -0.091 4.228 4.320 -0.002 0.000 0.207 144 K C 2.109 178.672 176.600 -0.062 0.000 1.049 144 K CA 1.743 57.995 56.287 -0.058 0.000 0.931 144 K CB -0.112 32.405 32.500 0.029 0.000 0.714 144 K HN 0.183 nan 8.250 nan 0.000 0.440 145 M N -0.339 119.320 119.600 0.097 0.000 2.175 145 M HA -0.076 4.403 4.480 -0.002 0.000 0.264 145 M C 2.186 178.538 176.300 0.086 0.000 1.063 145 M CA 1.618 57.020 55.300 0.169 0.000 1.119 145 M CB -0.275 32.450 32.600 0.210 0.000 1.377 145 M HN 0.364 nan 8.290 nan 0.000 0.415 146 G N 0.157 108.980 108.800 0.039 0.000 2.418 146 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 146 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 146 G C 0.980 175.871 174.900 -0.016 0.000 1.158 146 G CA 1.153 46.264 45.100 0.020 0.000 0.771 146 G HN 0.335 nan 8.290 nan 0.000 0.545 147 D N -0.053 120.296 120.400 -0.084 0.000 2.117 147 D HA -0.071 4.568 4.640 -0.002 0.000 0.197 147 D C 2.253 178.480 176.300 -0.121 0.000 0.987 147 D CA 0.768 54.685 54.000 -0.138 0.000 0.829 147 D CB -0.338 40.318 40.800 -0.240 0.000 0.961 147 D HN 0.281 nan 8.370 nan 0.000 0.460 148 H N 0.210 119.244 119.070 -0.061 0.000 2.321 148 H HA -0.016 4.539 4.556 -0.002 0.000 0.300 148 H C 2.449 177.746 175.328 -0.052 0.000 1.087 148 H CA 0.645 56.632 56.048 -0.101 0.000 1.319 148 H CB -0.541 29.101 29.762 -0.200 0.000 1.379 148 H HN 0.171 nan 8.280 nan 0.000 0.501 149 L N 0.012 121.301 121.223 0.109 0.000 2.042 149 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 149 L C 2.591 179.515 176.870 0.090 0.000 1.076 149 L CA 1.520 56.417 54.840 0.095 0.000 0.749 149 L CB -0.576 41.538 42.059 0.091 0.000 0.893 149 L HN 0.241 nan 8.230 nan 0.000 0.432 150 T N -0.598 113.982 114.554 0.044 0.000 2.684 150 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 150 T C 1.740 176.468 174.700 0.047 0.000 1.036 150 T CA 1.448 63.557 62.100 0.015 0.000 1.148 150 T CB -0.236 68.618 68.868 -0.023 0.000 0.863 150 T HN 0.333 nan 8.240 nan 0.000 0.436 151 N N 1.011 119.735 118.700 0.040 0.000 2.142 151 N HA 0.035 4.774 4.740 -0.002 0.000 0.186 151 N C 1.993 177.542 175.510 0.065 0.000 1.023 151 N CA 0.861 53.937 53.050 0.044 0.000 0.852 151 N CB -0.349 38.158 38.487 0.033 0.000 0.998 151 N HN 0.326 nan 8.380 nan 0.000 0.424 152 L N 0.637 121.903 121.223 0.072 0.000 2.042 152 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 152 L C 2.601 179.524 176.870 0.089 0.000 1.076 152 L CA 1.186 56.062 54.840 0.060 0.000 0.749 152 L CB -0.643 41.446 42.059 0.049 0.000 0.893 152 L HN 0.333 nan 8.230 nan 0.000 0.432 153 H N 0.727 119.809 119.070 0.021 0.000 2.353 153 H HA -0.188 4.367 4.556 -0.002 0.000 0.300 153 H C 2.344 177.681 175.328 0.016 0.000 1.090 153 H CA 1.817 57.877 56.048 0.021 0.000 1.327 153 H CB 0.062 29.837 29.762 0.021 0.000 1.383 153 H HN 0.221 nan 8.280 nan 0.000 0.508 154 R N 0.673 121.311 120.500 0.231 0.000 2.152 154 R HA -0.054 4.285 4.340 -0.002 0.000 0.232 154 R C 1.610 177.959 176.300 0.081 0.000 1.117 154 R CA 0.761 56.950 56.100 0.147 0.000 0.981 154 R CB -0.255 30.092 30.300 0.079 0.000 0.870 154 R HN 0.299 nan 8.270 nan 0.000 0.451 155 L N 0.929 122.185 121.223 0.055 0.000 2.855 155 L HA 0.062 4.401 4.340 -0.002 0.000 0.257 155 L C 1.468 178.344 176.870 0.009 0.000 1.206 155 L CA -0.008 54.847 54.840 0.025 0.000 1.042 155 L CB -0.189 41.880 42.059 0.017 0.000 1.321 155 L HN 0.386 nan 8.230 nan 0.000 0.417 156 G N -0.414 108.389 108.800 0.005 0.000 2.618 156 G HA2 0.241 4.200 3.960 -0.002 0.000 0.222 156 G HA3 0.241 4.200 3.960 -0.002 0.000 0.222 156 G C 0.925 175.826 174.900 0.001 0.000 1.520 156 G CA 0.670 45.760 45.100 -0.016 0.000 0.930 156 G HN 0.396 nan 8.290 nan 0.000 0.547 157 G N 0.842 109.648 108.800 0.010 0.000 3.223 157 G HA2 0.505 4.464 3.960 -0.002 0.000 0.198 157 G HA3 0.505 4.464 3.960 -0.002 0.000 0.198 157 G C -1.519 173.391 174.900 0.017 0.000 1.980 157 G CA 0.153 45.260 45.100 0.012 0.000 0.828 157 G HN 0.511 nan 8.290 nan 0.000 0.680 158 P HA 0.270 nan 4.420 nan 0.000 0.271 158 P C -0.305 177.009 177.300 0.023 0.000 1.233 158 P CA 0.242 63.353 63.100 0.019 0.000 0.789 158 P CB 0.779 32.489 31.700 0.018 0.000 0.951 159 E N 0.000 120.211 120.200 0.018 0.000 2.725 159 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 159 E CA 0.000 56.411 56.400 0.018 0.000 0.976 159 E CB 0.000 29.715 29.700 0.025 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440