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 1huw_1_A DATA FIRST_RESID 1 DATA SEQUENCE FPTIPLSRLA DNAWLRADRL NQLAFDTYQE FEEAYIPKEQ IHSFWWNPQT DATA SEQUENCE SLcPSESIPT PSNKEETQQK SNLELLRISL LLIQSWLEPV QFLRSVFANS DATA SEQUENCE LVYGASDSNV YDLLKDLEEG IQTLMGRLEX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXALLKNY GLLYcFNKDM SKVSTYLRTV QcRSVEGScG F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.799 175.800 -0.002 0.000 0.967 1 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 1 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 2 P HA 0.137 nan 4.420 nan 0.000 0.266 2 P C 0.200 177.551 177.300 0.086 0.000 1.215 2 P CA 0.155 63.318 63.100 0.105 0.000 0.763 2 P CB 1.416 33.164 31.700 0.081 0.000 0.806 3 T N 2.163 116.754 114.554 0.062 0.000 3.145 3 T HA 0.261 4.612 4.350 0.002 0.000 0.255 3 T C 0.444 175.161 174.700 0.028 0.000 1.039 3 T CA -0.282 61.846 62.100 0.047 0.000 0.928 3 T CB -0.551 68.345 68.868 0.046 0.000 1.029 3 T HN 0.332 nan 8.240 nan 0.000 0.554 4 I N 3.831 124.416 120.570 0.024 0.000 2.406 4 I HA 0.419 4.590 4.170 0.002 0.000 0.290 4 I C -2.098 174.027 176.117 0.013 0.000 0.999 4 I CA -2.713 58.596 61.300 0.016 0.000 1.124 4 I CB 2.164 40.172 38.000 0.013 0.000 1.289 4 I HN 0.075 nan 8.210 nan 0.000 0.441 5 P HA 0.041 nan 4.420 nan 0.000 0.271 5 P C 0.719 178.021 177.300 0.004 0.000 1.218 5 P CA -0.374 62.728 63.100 0.003 0.000 0.780 5 P CB 1.339 33.039 31.700 -0.001 0.000 0.901 6 L N 3.320 124.543 121.223 0.001 0.000 2.051 6 L HA -0.284 4.057 4.340 0.002 0.000 0.214 6 L C 2.503 179.374 176.870 0.001 0.000 1.076 6 L CA 2.818 57.659 54.840 0.001 0.000 0.758 6 L CB -1.010 41.047 42.059 -0.003 0.000 0.890 6 L HN 0.529 nan 8.230 nan 0.000 0.433 7 S N -1.276 114.422 115.700 -0.003 0.000 2.402 7 S HA -0.232 4.239 4.470 0.002 0.000 0.229 7 S C 2.117 176.719 174.600 0.004 0.000 1.021 7 S CA 0.957 59.155 58.200 -0.004 0.000 0.974 7 S CB -0.499 62.695 63.200 -0.010 0.000 0.800 7 S HN 0.446 nan 8.310 nan 0.000 0.484 8 R N 1.614 122.118 120.500 0.007 0.000 2.073 8 R HA 0.245 4.586 4.340 0.002 0.000 0.229 8 R C 2.178 178.488 176.300 0.018 0.000 1.120 8 R CA 1.280 57.388 56.100 0.013 0.000 0.967 8 R CB -1.141 29.165 30.300 0.010 0.000 0.862 8 R HN 0.516 nan 8.270 nan 0.000 0.436 9 L N -0.131 121.101 121.223 0.014 0.000 2.046 9 L HA -0.104 4.237 4.340 0.002 0.000 0.208 9 L C 2.414 179.299 176.870 0.025 0.000 1.077 9 L CA 1.496 56.345 54.840 0.016 0.000 0.747 9 L CB -0.659 41.407 42.059 0.012 0.000 0.896 9 L HN 0.327 nan 8.230 nan 0.000 0.432 10 A N -0.910 121.925 122.820 0.025 0.000 1.969 10 A HA -0.218 4.103 4.320 0.002 0.000 0.218 10 A C 2.077 179.705 177.584 0.073 0.000 1.169 10 A CA 1.586 53.646 52.037 0.038 0.000 0.635 10 A CB -0.424 18.585 19.000 0.016 0.000 0.810 10 A HN 0.364 nan 8.150 nan 0.000 0.445 11 D N -0.136 120.303 120.400 0.065 0.000 2.097 11 D HA -0.129 4.512 4.640 0.002 0.000 0.197 11 D C 1.392 177.768 176.300 0.127 0.000 0.984 11 D CA 1.125 55.190 54.000 0.109 0.000 0.826 11 D CB -0.077 40.765 40.800 0.069 0.000 0.973 11 D HN 0.297 nan 8.370 nan 0.000 0.460 12 N N 0.538 119.276 118.700 0.062 0.000 2.188 12 N HA -0.081 4.660 4.740 0.002 0.000 0.184 12 N C 1.639 177.150 175.510 0.002 0.000 1.018 12 N CA 0.997 54.061 53.050 0.024 0.000 0.858 12 N CB -0.311 38.181 38.487 0.008 0.000 0.989 12 N HN 0.136 nan 8.380 nan 0.000 0.426 13 A N -0.256 122.579 122.820 0.025 0.000 1.873 13 A HA -0.133 4.188 4.320 0.002 0.000 0.215 13 A C 2.162 179.750 177.584 0.006 0.000 1.186 13 A CA 1.129 53.172 52.037 0.010 0.000 0.616 13 A CB -1.131 17.890 19.000 0.034 0.000 0.823 13 A HN 0.490 nan 8.150 nan 0.000 0.442 14 W N 0.736 121.995 121.300 -0.068 0.000 2.358 14 W HA -0.139 4.522 4.660 0.002 0.000 0.303 14 W C 1.731 178.198 176.519 -0.087 0.000 1.208 14 W CA 1.792 59.080 57.345 -0.096 0.000 1.274 14 W CB -0.396 28.982 29.460 -0.137 0.000 1.138 14 W HN 0.249 nan 8.180 nan 0.000 0.515 15 L N 0.281 121.330 121.223 -0.290 0.000 2.131 15 L HA -0.214 4.127 4.340 0.002 0.000 0.210 15 L C 2.690 179.307 176.870 -0.422 0.000 1.092 15 L CA 1.541 56.104 54.840 -0.462 0.000 0.759 15 L CB -0.743 41.227 42.059 -0.149 0.000 0.903 15 L HN -0.045 nan 8.230 nan 0.000 0.435 16 R N -0.410 119.921 120.500 -0.282 0.000 2.075 16 R HA -0.093 4.248 4.340 0.002 0.000 0.232 16 R C 2.444 178.580 176.300 -0.273 0.000 1.126 16 R CA 1.257 57.224 56.100 -0.222 0.000 0.963 16 R CB -0.405 29.806 30.300 -0.147 0.000 0.858 16 R HN 0.335 nan 8.270 nan 0.000 0.435 17 A N 1.101 123.725 122.820 -0.328 0.000 1.898 17 A HA -0.221 4.100 4.320 0.002 0.000 0.216 17 A C 1.757 179.103 177.584 -0.397 0.000 1.181 17 A CA 1.866 53.712 52.037 -0.319 0.000 0.620 17 A CB -0.507 18.339 19.000 -0.257 0.000 0.819 17 A HN 0.322 nan 8.150 nan 0.000 0.442 18 D N -0.712 119.295 120.400 -0.655 0.000 2.117 18 D HA -0.196 4.445 4.640 0.002 0.000 0.197 18 D C 2.119 178.235 176.300 -0.307 0.000 0.987 18 D CA 1.477 55.138 54.000 -0.565 0.000 0.829 18 D CB -0.154 39.977 40.800 -1.115 0.000 0.961 18 D HN 0.431 nan 8.370 nan 0.000 0.460 19 R N -0.200 120.124 120.500 -0.292 0.000 2.073 19 R HA -0.075 4.266 4.340 0.002 0.000 0.234 19 R C 2.431 178.654 176.300 -0.129 0.000 1.134 19 R CA 0.932 56.932 56.100 -0.166 0.000 0.952 19 R CB -0.367 29.841 30.300 -0.153 0.000 0.850 19 R HN 0.285 nan 8.270 nan 0.000 0.433 20 L N 0.843 121.965 121.223 -0.169 0.000 2.056 20 L HA -0.182 4.159 4.340 0.002 0.000 0.207 20 L C 2.532 179.293 176.870 -0.180 0.000 1.078 20 L CA 1.530 56.274 54.840 -0.160 0.000 0.749 20 L CB -0.584 41.352 42.059 -0.205 0.000 0.901 20 L HN 0.440 nan 8.230 nan 0.000 0.433 21 N N -0.580 118.000 118.700 -0.200 0.000 2.166 21 N HA -0.257 4.484 4.740 0.002 0.000 0.186 21 N C 1.977 177.476 175.510 -0.018 0.000 1.019 21 N CA 0.908 53.864 53.050 -0.157 0.000 0.856 21 N CB 0.085 38.488 38.487 -0.140 0.000 0.993 21 N HN 0.349 nan 8.380 nan 0.000 0.426 22 Q N 1.055 120.859 119.800 0.007 0.000 2.084 22 Q HA -0.161 4.180 4.340 0.002 0.000 0.202 22 Q C 2.150 178.245 176.000 0.159 0.000 0.978 22 Q CA 1.015 56.881 55.803 0.104 0.000 0.844 22 Q CB -0.351 28.430 28.738 0.072 0.000 0.898 22 Q HN 0.375 nan 8.270 nan 0.000 0.426 23 L N 0.984 122.271 121.223 0.106 0.000 2.046 23 L HA -0.067 4.274 4.340 0.002 0.000 0.208 23 L C 2.437 179.466 176.870 0.265 0.000 1.077 23 L CA 2.185 57.125 54.840 0.167 0.000 0.747 23 L CB -1.065 41.058 42.059 0.105 0.000 0.896 23 L HN 0.256 nan 8.230 nan 0.000 0.432 24 A N -1.497 121.449 122.820 0.210 0.000 1.933 24 A HA -0.252 4.069 4.320 0.002 0.000 0.218 24 A C 2.240 179.957 177.584 0.221 0.000 1.175 24 A CA 1.770 53.950 52.037 0.239 0.000 0.628 24 A CB -0.973 17.943 19.000 -0.139 0.000 0.814 24 A HN 0.478 nan 8.150 nan 0.000 0.444 25 F N 1.066 121.066 119.950 0.083 0.000 2.128 25 F HA -0.084 4.444 4.527 0.001 0.000 0.295 25 F C 1.682 177.602 175.800 0.201 0.000 1.100 25 F CA 1.866 59.946 58.000 0.135 0.000 1.260 25 F CB -0.173 38.869 39.000 0.070 0.000 1.009 25 F HN 0.207 nan 8.300 nan 0.000 0.476 26 D N -0.423 120.029 120.400 0.086 0.000 2.144 26 D HA -0.134 4.507 4.640 0.002 0.000 0.200 26 D C 2.397 178.700 176.300 0.006 0.000 0.978 26 D CA 2.020 56.022 54.000 0.003 0.000 0.833 26 D CB -0.689 40.194 40.800 0.137 0.000 0.961 26 D HN 0.447 nan 8.370 nan 0.000 0.470 27 T N -1.960 112.648 114.554 0.089 0.000 2.942 27 T HA -0.158 4.193 4.350 0.002 0.000 0.265 27 T C 2.050 176.790 174.700 0.068 0.000 1.062 27 T CA 0.442 62.584 62.100 0.071 0.000 1.139 27 T CB -0.622 68.264 68.868 0.029 0.000 0.883 27 T HN 0.091 nan 8.240 nan 0.000 0.468 28 Y N 2.288 122.556 120.300 -0.054 0.000 2.145 28 Y HA -0.091 4.460 4.550 0.002 0.000 0.286 28 Y C 2.633 178.520 175.900 -0.021 0.000 1.145 28 Y CA 1.489 59.569 58.100 -0.033 0.000 1.148 28 Y CB -0.418 38.004 38.460 -0.064 0.000 0.981 28 Y HN 0.103 nan 8.280 nan 0.000 0.507 29 Q N 0.325 119.941 119.800 -0.306 0.000 2.119 29 Q HA -0.206 4.135 4.340 0.002 0.000 0.201 29 Q C 2.242 178.124 176.000 -0.197 0.000 0.972 29 Q CA 1.752 57.351 55.803 -0.339 0.000 0.847 29 Q CB -0.440 28.060 28.738 -0.396 0.000 0.903 29 Q HN 0.726 nan 8.270 nan 0.000 0.433 30 E N -0.055 120.077 120.200 -0.112 0.000 2.072 30 E HA -0.174 4.177 4.350 0.002 0.000 0.191 30 E C 1.784 178.314 176.600 -0.116 0.000 0.985 30 E CA 0.543 56.887 56.400 -0.093 0.000 0.801 30 E CB -0.135 29.548 29.700 -0.029 0.000 0.750 30 E HN 0.225 nan 8.360 nan 0.000 0.452 31 F N 2.012 121.869 119.950 -0.156 0.000 2.075 31 F HA -0.158 4.370 4.527 0.001 0.000 0.297 31 F C 2.380 178.086 175.800 -0.157 0.000 1.113 31 F CA 2.141 60.099 58.000 -0.071 0.000 1.218 31 F CB -0.199 38.837 39.000 0.061 0.000 0.984 31 F HN 0.075 nan 8.300 nan 0.000 0.472 32 E N -0.050 120.136 120.200 -0.023 0.000 2.058 32 E HA -0.297 4.054 4.350 0.002 0.000 0.194 32 E C 2.250 178.682 176.600 -0.279 0.000 0.997 32 E CA 1.603 57.892 56.400 -0.186 0.000 0.801 32 E CB -0.362 29.223 29.700 -0.192 0.000 0.746 32 E HN 0.604 nan 8.360 nan 0.000 0.450 33 E N -0.479 119.565 120.200 -0.261 0.000 2.107 33 E HA -0.142 4.209 4.350 0.002 0.000 0.191 33 E C 1.867 178.261 176.600 -0.344 0.000 0.982 33 E CA 0.771 57.020 56.400 -0.253 0.000 0.809 33 E CB -0.032 29.549 29.700 -0.198 0.000 0.756 33 E HN 0.324 nan 8.360 nan 0.000 0.459 34 A N -0.163 122.340 122.820 -0.530 0.000 1.897 34 A HA -0.116 4.205 4.320 0.002 0.000 0.215 34 A C 1.235 178.311 177.584 -0.847 0.000 1.181 34 A CA 1.173 52.730 52.037 -0.800 0.000 0.620 34 A CB -0.259 17.924 19.000 -1.362 0.000 0.821 34 A HN 0.359 nan 8.150 nan 0.000 0.443 35 Y N -1.529 118.529 120.300 -0.404 0.000 2.452 35 Y HA 0.384 4.935 4.550 0.002 0.000 0.262 35 Y C 0.301 175.962 175.900 -0.397 0.000 1.089 35 Y CA -1.365 56.467 58.100 -0.446 0.000 1.262 35 Y CB 0.442 38.475 38.460 -0.713 0.000 1.236 35 Y HN -0.008 nan 8.280 nan 0.000 0.512 36 I N 4.982 125.365 120.570 -0.312 0.000 2.315 36 I HA 0.254 4.425 4.170 0.002 0.000 0.291 36 I C -2.391 173.583 176.117 -0.239 0.000 1.006 36 I CA -2.878 58.217 61.300 -0.341 0.000 1.265 36 I CB 0.596 38.226 38.000 -0.617 0.000 1.387 36 I HN -0.086 nan 8.210 nan 0.000 0.475 37 P HA 0.134 nan 4.420 nan 0.000 0.275 37 P C 0.613 177.847 177.300 -0.110 0.000 1.227 37 P CA -0.501 62.530 63.100 -0.114 0.000 0.781 37 P CB 1.386 33.042 31.700 -0.073 0.000 0.906 38 K N 1.742 122.086 120.400 -0.094 0.000 2.144 38 K HA -0.254 4.067 4.320 0.002 0.000 0.209 38 K C 1.337 177.907 176.600 -0.051 0.000 1.047 38 K CA 1.952 58.176 56.287 -0.104 0.000 0.927 38 K CB 0.020 32.500 32.500 -0.033 0.000 0.716 38 K HN 0.341 nan 8.250 nan 0.000 0.454 39 E N 0.631 120.847 120.200 0.027 0.000 2.038 39 E HA -0.204 4.147 4.350 0.002 0.000 0.195 39 E C 2.007 178.666 176.600 0.097 0.000 1.000 39 E CA 1.567 58.022 56.400 0.091 0.000 0.803 39 E CB -0.121 29.611 29.700 0.053 0.000 0.750 39 E HN 0.427 nan 8.360 nan 0.000 0.448 40 Q N -0.336 119.485 119.800 0.035 0.000 2.378 40 Q HA 0.049 4.390 4.340 0.002 0.000 0.205 40 Q C 2.182 178.252 176.000 0.118 0.000 0.954 40 Q CA 0.488 56.331 55.803 0.068 0.000 0.901 40 Q CB 0.082 28.816 28.738 -0.006 0.000 0.981 40 Q HN 0.361 nan 8.270 nan 0.000 0.483 41 I N -0.139 120.437 120.570 0.010 0.000 2.202 41 I HA -0.264 3.907 4.170 0.002 0.000 0.242 41 I C 1.738 177.967 176.117 0.187 0.000 1.091 41 I CA 1.393 62.721 61.300 0.047 0.000 1.368 41 I CB -0.294 37.594 38.000 -0.186 0.000 1.058 41 I HN 0.257 nan 8.210 nan 0.000 0.410 42 H N -0.682 118.561 119.070 0.288 0.000 2.423 42 H HA -0.119 4.438 4.556 0.002 0.000 0.297 42 H C 2.545 178.195 175.328 0.536 0.000 1.075 42 H CA 1.379 57.669 56.048 0.403 0.000 1.342 42 H CB 0.047 29.982 29.762 0.288 0.000 1.395 42 H HN 0.200 nan 8.280 nan 0.000 0.530 43 S N 0.201 116.192 115.700 0.485 0.000 2.356 43 S HA -0.217 4.254 4.470 0.002 0.000 0.223 43 S C 1.972 176.808 174.600 0.393 0.000 1.032 43 S CA 1.314 59.748 58.200 0.391 0.000 1.005 43 S CB -0.402 62.960 63.200 0.271 0.000 0.867 43 S HN 0.443 nan 8.310 nan 0.000 0.449 44 F N 1.605 121.721 119.950 0.277 0.000 2.186 44 F HA 0.028 4.557 4.527 0.002 0.000 0.299 44 F C 2.116 178.003 175.800 0.146 0.000 1.090 44 F CA 1.563 59.680 58.000 0.194 0.000 1.307 44 F CB -0.530 38.634 39.000 0.272 0.000 1.019 44 F HN 0.453 nan 8.300 nan 0.000 0.489 45 W N 0.216 121.643 121.300 0.212 0.000 2.321 45 W HA -0.281 4.380 4.660 0.002 0.000 0.306 45 W C 1.400 177.784 176.519 -0.226 0.000 1.217 45 W CA 2.032 59.375 57.345 -0.002 0.000 1.257 45 W CB -1.024 28.480 29.460 0.074 0.000 1.145 45 W HN 0.192 nan 8.180 nan 0.000 0.509 46 W N 0.142 121.482 121.300 0.068 0.000 2.770 46 W HA 0.058 4.719 4.660 0.002 0.000 0.256 46 W C 0.265 176.699 176.519 -0.142 0.000 1.291 46 W CA 0.521 57.842 57.345 -0.040 0.000 1.396 46 W CB -0.261 29.269 29.460 0.116 0.000 1.114 46 W HN -0.268 nan 8.180 nan 0.000 0.637 47 N N 0.786 119.458 118.700 -0.048 0.000 2.707 47 N HA 0.139 4.880 4.740 0.002 0.000 0.249 47 N C -2.937 172.301 175.510 -0.453 0.000 1.299 47 N CA -0.987 51.968 53.050 -0.159 0.000 0.769 47 N CB 1.232 39.702 38.487 -0.028 0.000 1.236 47 N HN -0.249 nan 8.380 nan 0.000 0.524 48 P HA -0.010 nan 4.420 nan 0.000 0.268 48 P C -0.327 176.634 177.300 -0.566 0.000 1.205 48 P CA 0.042 62.447 63.100 -1.158 0.000 0.771 48 P CB 0.733 31.885 31.700 -0.912 0.000 0.858 49 Q N 1.339 120.913 119.800 -0.378 0.000 2.963 49 Q HA 0.189 4.530 4.340 0.002 0.000 0.262 49 Q C -0.164 175.919 176.000 0.137 0.000 1.318 49 Q CA -0.450 55.373 55.803 0.033 0.000 1.089 49 Q CB -0.446 28.428 28.738 0.228 0.000 1.424 49 Q HN 0.275 nan 8.270 nan 0.000 0.560 50 T N 0.079 114.679 114.554 0.076 0.000 3.113 50 T HA -0.056 4.295 4.350 0.002 0.000 0.263 50 T C 1.555 176.309 174.700 0.090 0.000 1.143 50 T CA 0.886 63.062 62.100 0.128 0.000 1.090 50 T CB 0.178 69.094 68.868 0.081 0.000 0.922 50 T HN 0.467 nan 8.240 nan 0.000 0.521 51 S N 1.631 117.373 115.700 0.069 0.000 2.382 51 S HA 0.065 4.536 4.470 0.002 0.000 0.228 51 S C 1.940 176.574 174.600 0.056 0.000 1.027 51 S CA 0.701 58.931 58.200 0.050 0.000 0.991 51 S CB -0.313 62.913 63.200 0.042 0.000 0.823 51 S HN 0.443 nan 8.310 nan 0.000 0.469 52 L N 1.030 122.310 121.223 0.096 0.000 2.191 52 L HA -0.051 4.290 4.340 0.002 0.000 0.212 52 L C 0.680 177.600 176.870 0.082 0.000 1.103 52 L CA 0.253 55.155 54.840 0.104 0.000 0.769 52 L CB -0.862 41.300 42.059 0.172 0.000 0.908 52 L HN 0.327 nan 8.230 nan 0.000 0.438 53 c N 1.853 120.515 118.600 0.103 0.000 2.657 53 c HA 0.092 4.663 4.570 0.002 0.000 0.404 53 c C -0.347 173.703 174.090 -0.068 0.000 1.369 53 c CA -1.103 55.263 56.329 0.062 0.000 1.665 53 c CB 0.150 42.730 42.510 0.118 0.000 2.453 53 c HN 0.228 nan 8.230 nan 0.000 0.599 54 P HA -0.087 nan 4.420 nan 0.000 0.222 54 P C 1.321 178.507 177.300 -0.189 0.000 1.147 54 P CA 1.298 64.213 63.100 -0.308 0.000 0.790 54 P CB 0.003 31.321 31.700 -0.637 0.000 0.780 55 S N -1.502 114.121 115.700 -0.129 0.000 2.575 55 S HA 0.041 4.512 4.470 0.002 0.000 0.215 55 S C 1.831 176.438 174.600 0.012 0.000 0.966 55 S CA -0.182 58.004 58.200 -0.024 0.000 0.911 55 S CB -0.752 62.488 63.200 0.067 0.000 0.780 55 S HN 0.092 nan 8.310 nan 0.000 0.514 56 E N 2.348 122.551 120.200 0.006 0.000 2.136 56 E HA -0.287 4.064 4.350 0.002 0.000 0.208 56 E C 1.905 178.515 176.600 0.016 0.000 1.035 56 E CA 2.072 58.483 56.400 0.018 0.000 0.838 56 E CB -0.379 29.329 29.700 0.013 0.000 0.748 56 E HN 0.832 nan 8.360 nan 0.000 0.459 57 S N -0.044 115.660 115.700 0.007 0.000 2.423 57 S HA -0.084 4.387 4.470 0.002 0.000 0.231 57 S C 1.113 175.722 174.600 0.014 0.000 1.014 57 S CA 0.392 58.596 58.200 0.007 0.000 0.965 57 S CB -0.355 62.845 63.200 0.000 0.000 0.785 57 S HN 0.203 nan 8.310 nan 0.000 0.495 58 I N 4.573 125.156 120.570 0.022 0.000 2.452 58 I HA 0.214 4.385 4.170 0.002 0.000 0.287 58 I C -2.101 174.037 176.117 0.035 0.000 1.079 58 I CA -2.035 59.284 61.300 0.031 0.000 1.387 58 I CB 0.643 38.671 38.000 0.047 0.000 1.404 58 I HN 0.112 nan 8.210 nan 0.000 0.522 59 P HA 0.124 nan 4.420 nan 0.000 0.281 59 P C -0.552 176.759 177.300 0.020 0.000 1.286 59 P CA -0.223 62.889 63.100 0.019 0.000 0.772 59 P CB 0.676 32.380 31.700 0.005 0.000 0.862 60 T N 0.838 115.417 114.554 0.042 0.000 2.932 60 T HA 0.570 4.922 4.350 0.002 0.000 0.289 60 T C -2.592 172.131 174.700 0.039 0.000 1.039 60 T CA -2.510 59.626 62.100 0.059 0.000 1.024 60 T CB 0.974 69.961 68.868 0.199 0.000 1.090 60 T HN 0.183 nan 8.240 nan 0.000 0.496 61 P HA 0.136 nan 4.420 nan 0.000 0.266 61 P C 1.026 178.377 177.300 0.086 0.000 1.215 61 P CA -0.220 62.895 63.100 0.025 0.000 0.763 61 P CB 0.892 32.578 31.700 -0.023 0.000 0.806 62 S N 3.024 118.753 115.700 0.048 0.000 2.383 62 S HA -0.155 4.316 4.470 0.002 0.000 0.227 62 S C 0.767 175.391 174.600 0.040 0.000 1.026 62 S CA 0.728 58.952 58.200 0.040 0.000 0.981 62 S CB -0.825 62.388 63.200 0.021 0.000 0.818 62 S HN 0.737 nan 8.310 nan 0.000 0.472 63 N N -0.792 117.932 118.700 0.040 0.000 2.509 63 N HA 0.472 5.213 4.740 0.002 0.000 0.280 63 N C -0.071 175.467 175.510 0.046 0.000 1.306 63 N CA -1.186 51.885 53.050 0.035 0.000 0.782 63 N CB 0.913 39.413 38.487 0.022 0.000 1.493 63 N HN -0.361 nan 8.380 nan 0.000 0.498 64 K N 0.314 120.739 120.400 0.042 0.000 2.209 64 K HA -0.176 4.145 4.320 0.002 0.000 0.204 64 K C 1.358 177.979 176.600 0.036 0.000 1.048 64 K CA 1.454 57.770 56.287 0.049 0.000 0.940 64 K CB -0.325 32.199 32.500 0.039 0.000 0.729 64 K HN 0.882 nan 8.250 nan 0.000 0.451 65 E N 0.755 120.969 120.200 0.023 0.000 2.285 65 E HA -0.120 4.231 4.350 0.002 0.000 0.194 65 E C 1.770 178.375 176.600 0.009 0.000 0.997 65 E CA 0.655 57.063 56.400 0.014 0.000 0.845 65 E CB 0.017 29.723 29.700 0.010 0.000 0.782 65 E HN 0.287 nan 8.360 nan 0.000 0.491 66 E N 0.290 120.497 120.200 0.012 0.000 2.208 66 E HA -0.095 4.256 4.350 0.002 0.000 0.193 66 E C 1.416 178.009 176.600 -0.012 0.000 0.988 66 E CA 1.277 57.678 56.400 0.000 0.000 0.828 66 E CB 0.159 29.860 29.700 0.002 0.000 0.763 66 E HN 0.291 nan 8.360 nan 0.000 0.478 67 T N 1.009 115.569 114.554 0.009 0.000 2.701 67 T HA -0.164 4.187 4.350 0.002 0.000 0.263 67 T C 1.747 176.443 174.700 -0.007 0.000 1.040 67 T CA 1.261 63.364 62.100 0.005 0.000 1.147 67 T CB -0.169 68.757 68.868 0.097 0.000 0.865 67 T HN 0.254 nan 8.240 nan 0.000 0.426 68 Q N 0.775 120.580 119.800 0.007 0.000 2.234 68 Q HA -0.147 4.194 4.340 0.002 0.000 0.206 68 Q C 2.357 178.350 176.000 -0.013 0.000 0.980 68 Q CA 1.164 56.967 55.803 -0.000 0.000 0.869 68 Q CB -0.227 28.513 28.738 0.004 0.000 0.912 68 Q HN 0.633 nan 8.270 nan 0.000 0.436 69 Q N 0.211 120.000 119.800 -0.017 0.000 2.297 69 Q HA -0.011 4.330 4.340 0.002 0.000 0.204 69 Q C 0.042 176.023 176.000 -0.032 0.000 0.962 69 Q CA 0.496 56.286 55.803 -0.021 0.000 0.879 69 Q CB 0.260 28.986 28.738 -0.020 0.000 0.947 69 Q HN 0.062 nan 8.270 nan 0.000 0.462 70 K N 1.863 122.235 120.400 -0.046 0.000 2.218 70 K HA 0.145 4.466 4.320 0.002 0.000 0.276 70 K C 0.199 176.768 176.600 -0.052 0.000 1.022 70 K CA -0.017 56.232 56.287 -0.064 0.000 0.946 70 K CB 1.308 33.742 32.500 -0.110 0.000 1.000 70 K HN 0.117 nan 8.250 nan 0.000 0.468 71 S N 1.713 117.385 115.700 -0.046 0.000 2.600 71 S HA 0.103 4.574 4.470 0.002 0.000 0.265 71 S C 1.079 175.656 174.600 -0.038 0.000 1.325 71 S CA -0.578 57.601 58.200 -0.035 0.000 1.002 71 S CB 0.629 63.812 63.200 -0.028 0.000 0.921 71 S HN 0.439 nan 8.310 nan 0.000 0.554 72 N N 0.138 118.823 118.700 -0.026 0.000 2.104 72 N HA -0.090 4.651 4.740 0.002 0.000 0.190 72 N C 1.431 176.930 175.510 -0.018 0.000 1.024 72 N CA 0.896 53.934 53.050 -0.019 0.000 0.853 72 N CB -0.890 37.590 38.487 -0.012 0.000 1.008 72 N HN 0.556 nan 8.380 nan 0.000 0.424 73 L N 1.853 123.065 121.223 -0.018 0.000 2.141 73 L HA -0.048 4.293 4.340 0.002 0.000 0.209 73 L C 1.906 178.762 176.870 -0.024 0.000 1.094 73 L CA 1.491 56.322 54.840 -0.015 0.000 0.763 73 L CB -0.466 41.586 42.059 -0.013 0.000 0.908 73 L HN 0.175 nan 8.230 nan 0.000 0.437 74 E N -0.888 119.289 120.200 -0.038 0.000 2.046 74 E HA -0.175 4.176 4.350 0.002 0.000 0.190 74 E C 2.234 178.781 176.600 -0.087 0.000 0.982 74 E CA 1.103 57.469 56.400 -0.057 0.000 0.800 74 E CB -0.171 29.489 29.700 -0.066 0.000 0.756 74 E HN 0.448 nan 8.360 nan 0.000 0.449 75 L N 0.815 121.976 121.223 -0.104 0.000 2.131 75 L HA -0.180 4.161 4.340 0.002 0.000 0.210 75 L C 2.381 179.227 176.870 -0.040 0.000 1.092 75 L CA 0.698 55.449 54.840 -0.148 0.000 0.759 75 L CB -0.246 41.749 42.059 -0.106 0.000 0.903 75 L HN 0.182 nan 8.230 nan 0.000 0.435 76 L N -0.837 120.384 121.223 -0.005 0.000 2.109 76 L HA -0.161 4.180 4.340 0.002 0.000 0.207 76 L C 2.762 179.647 176.870 0.024 0.000 1.086 76 L CA 0.875 55.731 54.840 0.026 0.000 0.760 76 L CB -0.311 41.758 42.059 0.017 0.000 0.910 76 L HN 0.182 nan 8.230 nan 0.000 0.437 77 R N 0.577 121.078 120.500 0.002 0.000 2.066 77 R HA -0.119 4.222 4.340 0.002 0.000 0.232 77 R C 2.242 178.551 176.300 0.015 0.000 1.131 77 R CA 1.405 57.508 56.100 0.005 0.000 0.955 77 R CB -0.214 30.081 30.300 -0.009 0.000 0.851 77 R HN 0.206 nan 8.270 nan 0.000 0.432 78 I N -0.070 120.497 120.570 -0.005 0.000 2.179 78 I HA -0.300 3.871 4.170 0.002 0.000 0.242 78 I C 2.176 178.364 176.117 0.118 0.000 1.088 78 I CA 1.454 62.765 61.300 0.017 0.000 1.357 78 I CB -0.288 37.647 38.000 -0.109 0.000 1.051 78 I HN 0.167 nan 8.210 nan 0.000 0.409 79 S N 0.767 116.568 115.700 0.169 0.000 2.370 79 S HA -0.204 4.268 4.470 0.002 0.000 0.226 79 S C 1.922 176.591 174.600 0.114 0.000 1.033 79 S CA 1.453 59.771 58.200 0.197 0.000 1.011 79 S CB -0.455 62.856 63.200 0.187 0.000 0.852 79 S HN 0.315 nan 8.310 nan 0.000 0.457 80 L N 1.714 122.985 121.223 0.079 0.000 2.046 80 L HA 0.017 4.358 4.340 0.002 0.000 0.208 80 L C 1.896 178.806 176.870 0.067 0.000 1.077 80 L CA 1.574 56.450 54.840 0.059 0.000 0.747 80 L CB -0.531 41.551 42.059 0.039 0.000 0.896 80 L HN 0.284 nan 8.230 nan 0.000 0.432 81 L N -1.443 119.820 121.223 0.068 0.000 2.141 81 L HA -0.197 4.144 4.340 0.002 0.000 0.209 81 L C 2.437 179.363 176.870 0.093 0.000 1.094 81 L CA 0.970 55.849 54.840 0.065 0.000 0.763 81 L CB -0.555 41.534 42.059 0.051 0.000 0.908 81 L HN 0.295 nan 8.230 nan 0.000 0.437 82 L N -0.700 120.600 121.223 0.128 0.000 2.109 82 L HA -0.170 4.171 4.340 0.002 0.000 0.207 82 L C 2.524 179.546 176.870 0.254 0.000 1.086 82 L CA 0.680 55.630 54.840 0.184 0.000 0.760 82 L CB -0.307 41.861 42.059 0.181 0.000 0.910 82 L HN 0.218 nan 8.230 nan 0.000 0.437 83 I N -0.154 120.523 120.570 0.179 0.000 2.252 83 I HA -0.249 3.922 4.170 0.002 0.000 0.245 83 I C 2.500 178.726 176.117 0.182 0.000 1.102 83 I CA 1.464 62.871 61.300 0.179 0.000 1.385 83 I CB -1.007 37.041 38.000 0.078 0.000 1.064 83 I HN 0.395 nan 8.210 nan 0.000 0.414 84 Q N 0.363 120.234 119.800 0.118 0.000 2.167 84 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 84 Q C 2.217 178.265 176.000 0.080 0.000 0.970 84 Q CA 1.821 57.675 55.803 0.085 0.000 0.855 84 Q CB -0.083 28.687 28.738 0.054 0.000 0.911 84 Q HN 0.591 nan 8.270 nan 0.000 0.438 85 S N -1.391 114.351 115.700 0.070 0.000 2.522 85 S HA -0.099 4.372 4.470 0.002 0.000 0.227 85 S C 1.066 175.579 174.600 -0.144 0.000 0.986 85 S CA 0.051 58.225 58.200 -0.044 0.000 0.929 85 S CB -0.250 62.900 63.200 -0.084 0.000 0.769 85 S HN 0.448 nan 8.310 nan 0.000 0.529 86 W N 1.113 122.457 121.300 0.073 0.000 3.077 86 W HA 0.476 5.138 4.660 0.002 0.000 0.266 86 W C 1.674 178.228 176.519 0.058 0.000 1.300 86 W CA -0.575 56.824 57.345 0.089 0.000 1.586 86 W CB -0.020 29.540 29.460 0.166 0.000 1.103 86 W HN 0.223 nan 8.180 nan 0.000 0.652 87 L N 0.155 121.518 121.223 0.234 0.000 2.042 87 L HA -0.232 4.109 4.340 0.002 0.000 0.210 87 L C 2.322 179.318 176.870 0.209 0.000 1.076 87 L CA 1.205 56.184 54.840 0.230 0.000 0.749 87 L CB -0.399 41.764 42.059 0.173 0.000 0.893 87 L HN -0.056 nan 8.230 nan 0.000 0.432 88 E N -0.569 119.667 120.200 0.060 0.000 2.075 88 E HA -0.054 4.297 4.350 0.002 0.000 0.190 88 E C -0.129 176.326 176.600 -0.241 0.000 0.969 88 E CA 0.569 56.926 56.400 -0.073 0.000 0.815 88 E CB -1.500 28.166 29.700 -0.056 0.000 0.776 88 E HN 0.318 nan 8.360 nan 0.000 0.457 89 P HA -0.173 nan 4.420 nan 0.000 0.218 89 P C 1.766 178.971 177.300 -0.158 0.000 1.154 89 P CA 1.049 64.014 63.100 -0.225 0.000 0.872 89 P CB 0.003 31.543 31.700 -0.266 0.000 0.790 90 V N -0.323 119.654 119.914 0.105 0.000 2.867 90 V HA -0.245 3.876 4.120 0.002 0.000 0.260 90 V C 1.965 178.012 176.094 -0.079 0.000 1.099 90 V CA 1.761 64.106 62.300 0.075 0.000 1.122 90 V CB -0.989 30.876 31.823 0.070 0.000 0.708 90 V HN 0.104 nan 8.190 nan 0.000 0.490 91 Q N -0.303 119.336 119.800 -0.268 0.000 2.170 91 Q HA -0.153 4.188 4.340 0.002 0.000 0.203 91 Q C 1.905 177.830 176.000 -0.124 0.000 0.976 91 Q CA 1.550 57.202 55.803 -0.252 0.000 0.858 91 Q CB -0.710 27.808 28.738 -0.367 0.000 0.907 91 Q HN 0.722 nan 8.270 nan 0.000 0.433 92 F N 0.262 120.239 119.950 0.046 0.000 2.408 92 F HA -0.045 4.483 4.527 0.002 0.000 0.300 92 F C 1.881 177.694 175.800 0.022 0.000 1.090 92 F CA 0.358 58.377 58.000 0.031 0.000 1.427 92 F CB -0.587 38.433 39.000 0.033 0.000 1.070 92 F HN 0.015 nan 8.300 nan 0.000 0.549 93 L N -0.758 120.565 121.223 0.167 0.000 2.592 93 L HA 0.102 4.443 4.340 0.002 0.000 0.227 93 L C 2.493 179.464 176.870 0.168 0.000 1.127 93 L CA 0.008 54.898 54.840 0.083 0.000 0.884 93 L CB -0.360 41.739 42.059 0.067 0.000 1.065 93 L HN 0.008 nan 8.230 nan 0.000 0.457 94 R N 0.684 121.296 120.500 0.186 0.000 2.113 94 R HA -0.187 4.155 4.340 0.002 0.000 0.244 94 R C 2.032 178.420 176.300 0.148 0.000 1.142 94 R CA 2.108 58.321 56.100 0.188 0.000 0.953 94 R CB -0.189 30.169 30.300 0.097 0.000 0.860 94 R HN 0.260 nan 8.270 nan 0.000 0.438 95 S N 0.019 115.769 115.700 0.084 0.000 2.402 95 S HA -0.065 4.406 4.470 0.002 0.000 0.229 95 S C 1.998 176.619 174.600 0.034 0.000 1.021 95 S CA 1.017 59.252 58.200 0.058 0.000 0.974 95 S CB -0.060 63.167 63.200 0.044 0.000 0.800 95 S HN 0.142 nan 8.310 nan 0.000 0.484 96 V N 1.248 121.127 119.914 -0.057 0.000 2.255 96 V HA -0.193 3.929 4.120 0.002 0.000 0.247 96 V C 1.920 177.928 176.094 -0.143 0.000 1.051 96 V CA 1.864 64.064 62.300 -0.166 0.000 1.018 96 V CB -0.844 30.666 31.823 -0.522 0.000 0.641 96 V HN 0.424 nan 8.190 nan 0.000 0.445 97 F N 0.688 120.651 119.950 0.022 0.000 2.186 97 F HA -0.006 4.522 4.527 0.002 0.000 0.299 97 F C 2.419 178.235 175.800 0.026 0.000 1.090 97 F CA 1.124 59.135 58.000 0.018 0.000 1.307 97 F CB -1.074 37.916 39.000 -0.017 0.000 1.019 97 F HN 0.079 nan 8.300 nan 0.000 0.489 98 A N -0.105 122.825 122.820 0.182 0.000 1.972 98 A HA -0.167 4.154 4.320 0.002 0.000 0.219 98 A C 2.037 179.678 177.584 0.095 0.000 1.169 98 A CA 1.680 53.786 52.037 0.116 0.000 0.635 98 A CB -0.685 18.368 19.000 0.088 0.000 0.810 98 A HN 0.392 nan 8.150 nan 0.000 0.446 99 N N -0.110 118.648 118.700 0.097 0.000 2.422 99 N HA -0.007 4.734 4.740 0.002 0.000 0.181 99 N C 0.520 176.098 175.510 0.113 0.000 1.080 99 N CA 0.323 53.434 53.050 0.101 0.000 0.893 99 N CB 0.092 38.648 38.487 0.114 0.000 0.973 99 N HN 0.370 nan 8.380 nan 0.000 0.456 100 S N 0.587 116.356 115.700 0.115 0.000 2.562 100 S HA 0.163 4.634 4.470 0.002 0.000 0.281 100 S C 1.266 175.922 174.600 0.094 0.000 1.333 100 S CA -0.411 57.856 58.200 0.111 0.000 1.052 100 S CB 0.618 63.890 63.200 0.120 0.000 0.884 100 S HN 0.147 nan 8.310 nan 0.000 0.506 101 L N 4.409 125.680 121.223 0.079 0.000 2.592 101 L HA 0.232 4.573 4.340 0.002 0.000 0.227 101 L C 0.067 176.993 176.870 0.092 0.000 1.127 101 L CA -0.204 54.680 54.840 0.074 0.000 0.884 101 L CB 0.044 42.134 42.059 0.052 0.000 1.065 101 L HN 0.400 nan 8.230 nan 0.000 0.457 102 V N 0.515 120.490 119.914 0.101 0.000 2.572 102 V HA -0.116 4.005 4.120 0.002 0.000 0.291 102 V C 0.126 176.300 176.094 0.134 0.000 1.039 102 V CA -0.400 61.975 62.300 0.125 0.000 1.055 102 V CB 0.246 32.143 31.823 0.124 0.000 0.969 102 V HN 0.136 nan 8.190 nan 0.000 0.482 103 Y N 4.795 125.130 120.300 0.059 0.000 2.802 103 Y HA 0.312 4.863 4.550 0.002 0.000 0.333 103 Y C 1.300 177.232 175.900 0.054 0.000 1.244 103 Y CA 0.950 59.080 58.100 0.049 0.000 1.558 103 Y CB -0.010 38.474 38.460 0.039 0.000 1.233 103 Y HN 0.967 nan 8.280 nan 0.000 0.547 104 G N 3.165 111.580 108.800 -0.641 0.000 2.179 104 G HA2 -0.354 3.607 3.960 0.002 0.000 0.260 104 G HA3 -0.354 3.607 3.960 0.002 0.000 0.260 104 G C 1.045 175.819 174.900 -0.210 0.000 0.977 104 G CA 0.464 45.227 45.100 -0.560 0.000 0.641 104 G HN 1.353 nan 8.290 nan 0.000 0.533 105 A N 0.852 123.639 122.820 -0.055 0.000 1.872 105 A HA 0.272 4.593 4.320 0.002 0.000 0.214 105 A C 2.709 180.347 177.584 0.090 0.000 1.187 105 A CA 2.631 54.722 52.037 0.090 0.000 0.614 105 A CB -0.818 18.321 19.000 0.231 0.000 0.826 105 A HN 1.650 nan 8.150 nan 0.000 0.442 106 S N 0.919 116.659 115.700 0.067 0.000 2.423 106 S HA -0.137 4.335 4.470 0.002 0.000 0.231 106 S C 0.877 175.491 174.600 0.023 0.000 1.014 106 S CA 1.334 59.576 58.200 0.069 0.000 0.965 106 S CB -0.479 62.756 63.200 0.059 0.000 0.785 106 S HN 0.668 nan 8.310 nan 0.000 0.495 107 D N 0.504 120.889 120.400 -0.024 0.000 2.463 107 D HA 0.311 4.952 4.640 0.002 0.000 0.224 107 D C -0.302 175.959 176.300 -0.065 0.000 1.174 107 D CA -0.352 53.627 54.000 -0.035 0.000 0.829 107 D CB -0.047 40.732 40.800 -0.035 0.000 0.993 107 D HN 0.150 nan 8.370 nan 0.000 0.497 108 S N 0.872 116.517 115.700 -0.091 0.000 2.513 108 S HA 0.216 4.687 4.470 0.002 0.000 0.276 108 S C -0.171 174.347 174.600 -0.137 0.000 1.254 108 S CA -0.788 57.330 58.200 -0.136 0.000 1.053 108 S CB 0.650 63.725 63.200 -0.208 0.000 0.958 108 S HN 0.262 nan 8.310 nan 0.000 0.491 109 N N 3.701 122.337 118.700 -0.107 0.000 2.558 109 N HA 0.130 4.871 4.740 0.002 0.000 0.233 109 N C 0.587 176.031 175.510 -0.111 0.000 1.038 109 N CA -0.254 52.752 53.050 -0.073 0.000 0.934 109 N CB 0.831 39.308 38.487 -0.017 0.000 1.175 109 N HN 0.305 nan 8.380 nan 0.000 0.512 110 V N 3.961 123.758 119.914 -0.196 0.000 2.809 110 V HA -0.165 3.956 4.120 0.002 0.000 0.256 110 V C 1.708 177.743 176.094 -0.098 0.000 1.080 110 V CA 0.952 63.101 62.300 -0.251 0.000 1.102 110 V CB -1.177 30.306 31.823 -0.566 0.000 0.705 110 V HN 0.671 nan 8.190 nan 0.000 0.475 111 Y N 1.678 121.897 120.300 -0.135 0.000 2.181 111 Y HA -0.222 4.329 4.550 0.002 0.000 0.288 111 Y C 2.207 178.073 175.900 -0.058 0.000 1.146 111 Y CA 1.935 59.988 58.100 -0.079 0.000 1.164 111 Y CB -0.190 38.227 38.460 -0.072 0.000 0.982 111 Y HN 0.301 nan 8.280 nan 0.000 0.515 112 D N 0.229 120.571 120.400 -0.097 0.000 2.144 112 D HA -0.157 4.484 4.640 0.002 0.000 0.200 112 D C 2.263 178.457 176.300 -0.176 0.000 0.978 112 D CA 1.444 55.348 54.000 -0.160 0.000 0.833 112 D CB -0.346 40.432 40.800 -0.037 0.000 0.961 112 D HN 0.419 nan 8.370 nan 0.000 0.470 113 L N 0.068 121.205 121.223 -0.144 0.000 2.083 113 L HA -0.117 4.224 4.340 0.002 0.000 0.209 113 L C 2.419 179.206 176.870 -0.138 0.000 1.083 113 L CA 0.635 55.396 54.840 -0.131 0.000 0.752 113 L CB -0.293 41.689 42.059 -0.128 0.000 0.899 113 L HN 0.046 nan 8.230 nan 0.000 0.433 114 L N -0.777 120.352 121.223 -0.155 0.000 2.109 114 L HA -0.121 4.220 4.340 0.002 0.000 0.207 114 L C 2.661 179.423 176.870 -0.180 0.000 1.086 114 L CA 0.745 55.507 54.840 -0.131 0.000 0.760 114 L CB -0.408 41.608 42.059 -0.071 0.000 0.910 114 L HN 0.136 nan 8.230 nan 0.000 0.437 115 K N -0.058 120.158 120.400 -0.306 0.000 2.097 115 K HA -0.191 4.130 4.320 0.002 0.000 0.205 115 K C 1.663 178.172 176.600 -0.151 0.000 1.050 115 K CA 1.322 57.447 56.287 -0.270 0.000 0.938 115 K CB -0.331 31.938 32.500 -0.386 0.000 0.718 115 K HN 0.208 nan 8.250 nan 0.000 0.442 116 D N 0.740 121.058 120.400 -0.137 0.000 2.144 116 D HA -0.148 4.493 4.640 0.002 0.000 0.199 116 D C 1.786 178.041 176.300 -0.075 0.000 0.984 116 D CA 0.574 54.519 54.000 -0.092 0.000 0.834 116 D CB 0.061 40.808 40.800 -0.089 0.000 0.955 116 D HN -0.002 nan 8.370 nan 0.000 0.465 117 L N 0.819 121.992 121.223 -0.082 0.000 2.072 117 L HA 0.015 4.356 4.340 0.002 0.000 0.205 117 L C 2.097 178.941 176.870 -0.042 0.000 1.079 117 L CA 1.691 56.493 54.840 -0.063 0.000 0.752 117 L CB -0.780 41.234 42.059 -0.074 0.000 0.906 117 L HN 0.093 nan 8.230 nan 0.000 0.436 118 E N -0.434 119.739 120.200 -0.045 0.000 2.085 118 E HA -0.319 4.032 4.350 0.002 0.000 0.194 118 E C 2.035 178.622 176.600 -0.021 0.000 0.994 118 E CA 1.635 58.020 56.400 -0.025 0.000 0.801 118 E CB -0.158 29.523 29.700 -0.032 0.000 0.743 118 E HN 0.706 nan 8.360 nan 0.000 0.453 119 E N -0.492 119.688 120.200 -0.032 0.000 2.106 119 E HA -0.122 4.229 4.350 0.002 0.000 0.192 119 E C 2.031 178.621 176.600 -0.015 0.000 0.984 119 E CA 0.986 57.373 56.400 -0.023 0.000 0.806 119 E CB -0.272 29.410 29.700 -0.030 0.000 0.750 119 E HN 0.360 nan 8.360 nan 0.000 0.458 120 G N 1.545 110.333 108.800 -0.020 0.000 2.446 120 G HA2 -0.245 3.717 3.960 0.002 0.000 0.217 120 G HA3 -0.245 3.717 3.960 0.002 0.000 0.217 120 G C 1.602 176.502 174.900 -0.000 0.000 1.168 120 G CA 0.937 46.030 45.100 -0.011 0.000 0.771 120 G HN 0.260 nan 8.290 nan 0.000 0.551 121 I N 0.027 120.599 120.570 0.002 0.000 2.315 121 I HA -0.174 3.997 4.170 0.002 0.000 0.248 121 I C 2.990 179.114 176.117 0.011 0.000 1.117 121 I CA 1.035 62.343 61.300 0.013 0.000 1.404 121 I CB -0.246 37.765 38.000 0.019 0.000 1.071 121 I HN 0.221 nan 8.210 nan 0.000 0.419 122 Q N 0.072 119.876 119.800 0.007 0.000 2.119 122 Q HA -0.166 4.175 4.340 0.002 0.000 0.201 122 Q C 2.221 178.225 176.000 0.007 0.000 0.972 122 Q CA 2.056 57.863 55.803 0.007 0.000 0.847 122 Q CB -0.115 28.625 28.738 0.004 0.000 0.903 122 Q HN 0.477 nan 8.270 nan 0.000 0.433 123 T N 1.229 115.786 114.554 0.006 0.000 2.746 123 T HA -0.127 4.224 4.350 0.002 0.000 0.267 123 T C 1.791 176.497 174.700 0.010 0.000 1.039 123 T CA 0.811 62.916 62.100 0.008 0.000 1.142 123 T CB -0.191 68.680 68.868 0.006 0.000 0.866 123 T HN 0.191 nan 8.240 nan 0.000 0.444 124 L N 0.087 121.316 121.223 0.010 0.000 2.083 124 L HA -0.077 4.264 4.340 0.002 0.000 0.209 124 L C 2.650 179.526 176.870 0.010 0.000 1.083 124 L CA 1.277 56.124 54.840 0.012 0.000 0.752 124 L CB -0.372 41.696 42.059 0.015 0.000 0.899 124 L HN 0.337 nan 8.230 nan 0.000 0.433 125 M N -1.126 118.480 119.600 0.010 0.000 2.117 125 M HA -0.153 4.328 4.480 0.002 0.000 0.262 125 M C 2.220 178.524 176.300 0.008 0.000 1.065 125 M CA 1.878 57.183 55.300 0.008 0.000 1.114 125 M CB -0.805 31.800 32.600 0.008 0.000 1.361 125 M HN 0.342 nan 8.290 nan 0.000 0.408 126 G N 0.159 108.965 108.800 0.010 0.000 2.432 126 G HA2 -0.191 3.770 3.960 0.002 0.000 0.219 126 G HA3 -0.191 3.770 3.960 0.002 0.000 0.219 126 G C 1.637 176.545 174.900 0.014 0.000 1.135 126 G CA 0.530 45.637 45.100 0.012 0.000 0.767 126 G HN 0.305 nan 8.290 nan 0.000 0.550 127 R N -0.120 120.388 120.500 0.013 0.000 2.148 127 R HA 0.156 4.497 4.340 0.002 0.000 0.223 127 R C 2.148 178.452 176.300 0.007 0.000 1.088 127 R CA 0.412 56.519 56.100 0.012 0.000 0.985 127 R CB -0.434 29.873 30.300 0.010 0.000 0.880 127 R HN 0.401 nan 8.270 nan 0.000 0.451 128 L N 0.233 121.458 121.223 0.005 0.000 2.607 128 L HA 0.171 4.512 4.340 0.002 0.000 0.228 128 L C 0.660 177.530 176.870 0.000 0.000 1.123 128 L CA 0.143 54.983 54.840 0.001 0.000 0.890 128 L CB 0.137 42.195 42.059 -0.001 0.000 1.103 128 L HN 0.075 nan 8.230 nan 0.000 0.468 156 L N 0.184 121.451 121.223 0.073 0.000 2.013 156 L HA -0.064 4.277 4.340 0.002 0.000 0.212 156 L C 2.276 179.300 176.870 0.257 0.000 1.073 156 L CA 2.283 57.222 54.840 0.165 0.000 0.753 156 L CB -0.710 41.336 42.059 -0.022 0.000 0.890 156 L HN 0.531 nan 8.230 nan 0.000 0.432 157 L N -1.293 120.021 121.223 0.151 0.000 2.395 157 L HA -0.114 4.227 4.340 0.002 0.000 0.218 157 L C 2.302 179.295 176.870 0.205 0.000 1.130 157 L CA 1.016 55.969 54.840 0.189 0.000 0.826 157 L CB -0.305 41.834 42.059 0.134 0.000 0.941 157 L HN 0.156 nan 8.230 nan 0.000 0.451 158 K N -0.738 119.749 120.400 0.144 0.000 2.137 158 K HA -0.027 4.294 4.320 0.002 0.000 0.202 158 K C 1.860 178.516 176.600 0.092 0.000 1.052 158 K CA 0.963 57.314 56.287 0.106 0.000 0.961 158 K CB -0.021 32.510 32.500 0.051 0.000 0.741 158 K HN 0.174 nan 8.250 nan 0.000 0.452 159 N N -0.360 118.387 118.700 0.078 0.000 2.188 159 N HA -0.161 4.580 4.740 0.002 0.000 0.184 159 N C 1.519 176.948 175.510 -0.136 0.000 1.018 159 N CA 1.029 54.036 53.050 -0.072 0.000 0.858 159 N CB -0.302 38.088 38.487 -0.161 0.000 0.989 159 N HN 0.233 nan 8.380 nan 0.000 0.426 160 Y N 1.460 121.706 120.300 -0.090 0.000 2.200 160 Y HA -0.038 4.513 4.550 0.002 0.000 0.290 160 Y C 2.312 178.206 175.900 -0.011 0.000 1.137 160 Y CA 1.681 59.763 58.100 -0.031 0.000 1.163 160 Y CB -0.682 37.836 38.460 0.098 0.000 0.988 160 Y HN -0.002 nan 8.280 nan 0.000 0.518 161 G N -0.177 108.614 108.800 -0.014 0.000 2.408 161 G HA2 -0.236 3.725 3.960 0.002 0.000 0.217 161 G HA3 -0.236 3.725 3.960 0.002 0.000 0.217 161 G C 1.530 176.573 174.900 0.238 0.000 1.150 161 G CA 0.949 46.106 45.100 0.094 0.000 0.776 161 G HN 0.406 nan 8.290 nan 0.000 0.542 162 L N 0.145 121.483 121.223 0.192 0.000 2.109 162 L HA 0.285 4.626 4.340 0.002 0.000 0.207 162 L C 2.663 179.700 176.870 0.279 0.000 1.086 162 L CA 0.960 55.971 54.840 0.286 0.000 0.760 162 L CB -0.291 41.915 42.059 0.246 0.000 0.910 162 L HN 0.155 nan 8.230 nan 0.000 0.437 163 L N -2.066 119.222 121.223 0.109 0.000 2.093 163 L HA -0.240 4.101 4.340 0.002 0.000 0.208 163 L C 2.437 179.315 176.870 0.014 0.000 1.085 163 L CA 1.176 56.070 54.840 0.090 0.000 0.755 163 L CB -0.552 41.532 42.059 0.041 0.000 0.904 163 L HN 0.365 nan 8.230 nan 0.000 0.435 164 Y N -0.022 120.164 120.300 -0.191 0.000 2.128 164 Y HA -0.331 4.220 4.550 0.002 0.000 0.284 164 Y C 2.595 178.415 175.900 -0.133 0.000 1.154 164 Y CA 1.781 59.640 58.100 -0.401 0.000 1.149 164 Y CB -0.638 37.758 38.460 -0.106 0.000 0.976 164 Y HN 0.148 nan 8.280 nan 0.000 0.505 165 c N -0.134 118.483 118.600 0.029 0.000 2.440 165 c HA -0.110 4.461 4.570 0.002 0.000 0.278 165 c C 2.526 176.719 174.090 0.171 0.000 1.295 165 c CA 0.768 57.146 56.329 0.082 0.000 1.738 165 c CB -1.905 40.856 42.510 0.418 0.000 1.987 165 c HN 0.713 nan 8.230 nan 0.000 0.492 166 F N 2.819 122.744 119.950 -0.042 0.000 2.113 166 F HA -0.083 4.445 4.527 0.001 0.000 0.297 166 F C 2.227 177.808 175.800 -0.365 0.000 1.103 166 F CA 1.989 59.704 58.000 -0.476 0.000 1.248 166 F CB -0.799 37.873 39.000 -0.546 0.000 0.999 166 F HN 0.208 nan 8.300 nan 0.000 0.475 167 N N 0.575 119.068 118.700 -0.344 0.000 2.120 167 N HA -0.225 4.516 4.740 0.002 0.000 0.188 167 N C 1.947 177.235 175.510 -0.370 0.000 1.024 167 N CA 1.669 54.499 53.050 -0.367 0.000 0.852 167 N CB -0.383 37.893 38.487 -0.351 0.000 1.003 167 N HN 0.349 nan 8.380 nan 0.000 0.424 168 K N -0.216 119.935 120.400 -0.415 0.000 2.057 168 K HA -0.117 4.204 4.320 0.002 0.000 0.206 168 K C 0.766 177.213 176.600 -0.254 0.000 1.050 168 K CA 1.605 57.674 56.287 -0.363 0.000 0.935 168 K CB -0.056 32.141 32.500 -0.505 0.000 0.715 168 K HN 0.189 nan 8.250 nan 0.000 0.439 169 D N 0.154 120.424 120.400 -0.216 0.000 2.149 169 D HA -0.095 4.546 4.640 0.002 0.000 0.201 169 D C 1.848 177.976 176.300 -0.286 0.000 0.972 169 D CA 0.856 54.764 54.000 -0.154 0.000 0.835 169 D CB 0.046 40.892 40.800 0.076 0.000 0.966 169 D HN 0.164 nan 8.370 nan 0.000 0.476 170 M N 0.113 119.428 119.600 -0.476 0.000 2.296 170 M HA -0.009 4.472 4.480 0.002 0.000 0.265 170 M C 2.178 178.291 176.300 -0.312 0.000 1.064 170 M CA 0.660 55.672 55.300 -0.480 0.000 1.109 170 M CB -0.860 31.310 32.600 -0.716 0.000 1.396 170 M HN -0.141 nan 8.290 nan 0.000 0.430 171 S N 0.350 115.887 115.700 -0.272 0.000 2.368 171 S HA -0.097 4.374 4.470 0.002 0.000 0.224 171 S C 1.913 176.384 174.600 -0.215 0.000 1.029 171 S CA 1.175 59.259 58.200 -0.194 0.000 0.988 171 S CB 0.114 63.206 63.200 -0.180 0.000 0.838 171 S HN 0.435 nan 8.310 nan 0.000 0.462 172 K N 0.410 120.628 120.400 -0.302 0.000 2.026 172 K HA -0.038 4.283 4.320 0.002 0.000 0.208 172 K C 2.010 178.157 176.600 -0.756 0.000 1.048 172 K CA 1.409 57.363 56.287 -0.555 0.000 0.929 172 K CB -0.390 31.802 32.500 -0.513 0.000 0.713 172 K HN 0.193 nan 8.250 nan 0.000 0.439 173 V N 0.951 120.621 119.914 -0.407 0.000 2.343 173 V HA -0.262 3.859 4.120 0.002 0.000 0.247 173 V C 2.421 178.450 176.094 -0.109 0.000 1.051 173 V CA 2.031 64.200 62.300 -0.218 0.000 1.036 173 V CB -0.441 31.309 31.823 -0.121 0.000 0.654 173 V HN 0.377 nan 8.190 nan 0.000 0.451 174 S N -0.675 114.970 115.700 -0.091 0.000 2.370 174 S HA -0.232 4.239 4.470 0.002 0.000 0.226 174 S C 2.078 176.811 174.600 0.221 0.000 1.033 174 S CA 2.395 60.643 58.200 0.081 0.000 1.011 174 S CB -0.352 62.886 63.200 0.062 0.000 0.852 174 S HN 0.682 nan 8.310 nan 0.000 0.457 175 T N 0.748 115.344 114.554 0.070 0.000 2.857 175 T HA 0.006 4.357 4.350 0.002 0.000 0.266 175 T C 1.345 176.135 174.700 0.150 0.000 1.048 175 T CA 1.183 63.358 62.100 0.125 0.000 1.139 175 T CB -0.355 68.525 68.868 0.020 0.000 0.874 175 T HN 0.490 nan 8.240 nan 0.000 0.455 176 Y N 1.145 121.494 120.300 0.081 0.000 2.293 176 Y HA 0.167 4.718 4.550 0.002 0.000 0.291 176 Y C 2.101 178.028 175.900 0.044 0.000 1.137 176 Y CA -0.245 57.883 58.100 0.047 0.000 1.202 176 Y CB -0.854 37.628 38.460 0.036 0.000 0.990 176 Y HN 0.207 nan 8.280 nan 0.000 0.537 177 L N -0.909 120.441 121.223 0.212 0.000 2.209 177 L HA -0.064 4.277 4.340 0.002 0.000 0.207 177 L C 2.483 179.411 176.870 0.098 0.000 1.094 177 L CA 0.692 55.638 54.840 0.178 0.000 0.790 177 L CB -0.283 41.905 42.059 0.214 0.000 0.932 177 L HN -0.007 nan 8.230 nan 0.000 0.447 178 R N 0.144 120.639 120.500 -0.009 0.000 2.148 178 R HA -0.102 4.239 4.340 0.002 0.000 0.227 178 R C 2.086 178.241 176.300 -0.242 0.000 1.103 178 R CA 1.686 57.507 56.100 -0.465 0.000 0.983 178 R CB -0.532 29.269 30.300 -0.832 0.000 0.874 178 R HN 0.174 nan 8.270 nan 0.000 0.451 179 T N -0.521 113.998 114.554 -0.058 0.000 2.732 179 T HA -0.058 4.293 4.350 0.002 0.000 0.261 179 T C 1.764 176.446 174.700 -0.031 0.000 1.040 179 T CA 1.461 63.548 62.100 -0.021 0.000 1.145 179 T CB -0.282 68.617 68.868 0.051 0.000 0.866 179 T HN -0.006 nan 8.240 nan 0.000 0.427 180 V N 1.904 121.817 119.914 -0.001 0.000 2.332 180 V HA -0.246 3.875 4.120 0.002 0.000 0.248 180 V C 2.679 178.755 176.094 -0.032 0.000 1.055 180 V CA 1.968 64.264 62.300 -0.006 0.000 1.038 180 V CB -0.739 31.097 31.823 0.022 0.000 0.651 180 V HN 0.522 nan 8.190 nan 0.000 0.450 181 Q N -0.909 118.856 119.800 -0.058 0.000 2.084 181 Q HA -0.242 4.100 4.340 0.002 0.000 0.202 181 Q C 2.286 178.219 176.000 -0.112 0.000 0.978 181 Q CA 2.389 58.140 55.803 -0.086 0.000 0.844 181 Q CB -0.258 28.393 28.738 -0.144 0.000 0.898 181 Q HN 0.687 nan 8.270 nan 0.000 0.426 182 c N 0.317 118.834 118.600 -0.138 0.000 2.432 182 c HA 0.017 4.588 4.570 0.002 0.000 0.280 182 c C 2.416 176.462 174.090 -0.074 0.000 1.353 182 c CA 0.500 56.756 56.329 -0.121 0.000 1.766 182 c CB -0.823 41.611 42.510 -0.125 0.000 1.924 182 c HN 0.463 nan 8.230 nan 0.000 0.509 183 R N 0.003 120.470 120.500 -0.055 0.000 2.280 183 R HA 0.101 4.442 4.340 0.002 0.000 0.195 183 R C 1.335 177.615 176.300 -0.033 0.000 0.935 183 R CA 0.212 56.289 56.100 -0.038 0.000 1.033 183 R CB 0.085 30.368 30.300 -0.029 0.000 0.964 183 R HN 0.382 nan 8.270 nan 0.000 0.489 184 S N -0.200 115.479 115.700 -0.035 0.000 2.397 184 S HA 0.054 4.525 4.470 0.002 0.000 0.261 184 S C 1.542 176.125 174.600 -0.029 0.000 1.187 184 S CA -0.534 57.650 58.200 -0.027 0.000 1.023 184 S CB 0.589 63.776 63.200 -0.021 0.000 1.103 184 S HN -0.146 nan 8.310 nan 0.000 0.474 185 V N 1.144 121.043 119.914 -0.024 0.000 3.026 185 V HA -0.049 4.072 4.120 0.002 0.000 0.265 185 V C 0.756 176.833 176.094 -0.029 0.000 1.121 185 V CA 1.427 63.713 62.300 -0.023 0.000 1.142 185 V CB -0.763 31.049 31.823 -0.018 0.000 0.730 185 V HN 0.526 nan 8.190 nan 0.000 0.503 186 E N 1.004 121.181 120.200 -0.037 0.000 2.103 186 E HA 0.387 4.738 4.350 0.002 0.000 0.254 186 E C 0.879 177.448 176.600 -0.052 0.000 0.940 186 E CA -0.190 56.183 56.400 -0.044 0.000 0.771 186 E CB 0.612 30.279 29.700 -0.055 0.000 1.153 186 E HN 0.205 nan 8.360 nan 0.000 0.428 187 G N 2.835 111.611 108.800 -0.041 0.000 3.375 187 G HA2 0.141 4.102 3.960 0.002 0.000 0.247 187 G HA3 0.141 4.102 3.960 0.002 0.000 0.247 187 G C -0.100 174.776 174.900 -0.041 0.000 1.343 187 G CA 0.311 45.387 45.100 -0.039 0.000 1.368 187 G HN 0.518 nan 8.290 nan 0.000 0.549 188 S N -2.271 113.399 115.700 -0.051 0.000 2.754 188 S HA -0.028 4.443 4.470 0.002 0.000 0.145 188 S C 0.556 175.114 174.600 -0.069 0.000 0.915 188 S CA -0.101 58.068 58.200 -0.051 0.000 0.981 188 S CB -0.799 62.378 63.200 -0.038 0.000 1.697 188 S HN 0.654 nan 8.310 nan 0.000 0.543 189 c N 0.783 119.324 118.600 -0.098 0.000 2.513 189 c HA 0.712 5.283 4.570 0.002 0.000 0.292 189 c C 2.024 176.023 174.090 -0.152 0.000 1.359 189 c CA 1.252 57.497 56.329 -0.140 0.000 1.778 189 c CB -0.698 41.693 42.510 -0.198 0.000 2.180 189 c HN 2.058 nan 8.230 nan 0.000 0.509 190 G N 0.804 109.523 108.800 -0.135 0.000 2.554 190 G HA2 -0.049 3.912 3.960 0.002 0.000 0.253 190 G HA3 -0.049 3.912 3.960 0.002 0.000 0.253 190 G C -0.570 174.275 174.900 -0.092 0.000 1.172 190 G CA 0.439 45.489 45.100 -0.083 0.000 0.950 190 G HN 1.217 nan 8.290 nan 0.000 0.557 191 F N 0.000 119.847 119.950 -0.172 0.000 2.286 191 F HA 0.000 4.528 4.527 0.001 0.000 0.279 191 F CA 0.000 57.880 58.000 -0.199 0.000 1.383 191 F CB 0.000 38.922 39.000 -0.131 0.000 1.145 191 F HN 0.000 nan 8.300 nan 0.000 0.574