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 1xek_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.639 176.600 0.065 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 2 V N 3.533 123.449 119.914 0.004 0.000 2.370 2 V HA 0.465 4.584 4.120 -0.002 0.000 0.283 2 V C -0.261 175.832 176.094 -0.002 0.000 1.023 2 V CA -0.434 61.928 62.300 0.103 0.000 0.857 2 V CB 0.447 32.326 31.823 0.093 0.000 0.985 2 V HN 0.655 nan 8.190 nan 0.000 0.443 3 F N 2.784 122.739 119.950 0.008 0.000 2.270 3 F HA 0.752 5.278 4.527 -0.001 0.000 0.189 3 F C 1.288 176.996 175.800 -0.154 0.000 0.694 3 F CA 0.485 58.438 58.000 -0.079 0.000 1.083 3 F CB 0.042 38.975 39.000 -0.112 0.000 2.229 3 F HN 0.531 nan 8.300 nan 0.000 0.686 4 G N -1.354 107.416 108.800 -0.050 0.000 2.673 4 G HA2 0.368 4.327 3.960 -0.002 0.000 0.292 4 G HA3 0.368 4.327 3.960 -0.002 0.000 0.292 4 G C -0.193 174.405 174.900 -0.503 0.000 1.450 4 G CA -0.725 44.215 45.100 -0.267 0.000 0.837 4 G HN 0.422 nan 8.290 nan 0.000 0.505 5 R N -0.515 119.628 120.500 -0.595 0.000 2.134 5 R HA -0.189 4.150 4.340 -0.002 0.000 0.248 5 R C 2.177 178.372 176.300 -0.176 0.000 1.143 5 R CA 2.948 58.796 56.100 -0.420 0.000 0.957 5 R CB -0.637 29.638 30.300 -0.041 0.000 0.867 5 R HN 0.553 nan 8.270 nan 0.000 0.441 6 c N -0.129 118.408 118.600 -0.105 0.000 2.500 6 c HA 0.027 4.596 4.570 -0.002 0.000 0.279 6 c C 2.466 176.537 174.090 -0.032 0.000 1.288 6 c CA 0.415 56.719 56.329 -0.043 0.000 1.710 6 c CB -0.785 41.711 42.510 -0.024 0.000 2.052 6 c HN 0.642 nan 8.230 nan 0.000 0.488 7 E N 0.945 121.135 120.200 -0.017 0.000 2.021 7 E HA -0.285 4.064 4.350 -0.002 0.000 0.200 7 E C 2.033 178.664 176.600 0.052 0.000 1.015 7 E CA 1.687 58.122 56.400 0.058 0.000 0.824 7 E CB -0.326 29.452 29.700 0.130 0.000 0.762 7 E HN 0.428 nan 8.360 nan 0.000 0.454 8 L N 1.283 122.519 121.223 0.020 0.000 1.997 8 L HA -0.322 4.017 4.340 -0.002 0.000 0.227 8 L C 2.326 179.108 176.870 -0.147 0.000 1.087 8 L CA 3.063 57.789 54.840 -0.190 0.000 0.797 8 L CB -1.224 40.661 42.059 -0.290 0.000 0.902 8 L HN 0.231 nan 8.230 nan 0.000 0.441 9 A N -0.774 121.997 122.820 -0.081 0.000 1.958 9 A HA -0.224 4.095 4.320 -0.002 0.000 0.221 9 A C 2.437 179.993 177.584 -0.046 0.000 1.178 9 A CA 2.863 54.881 52.037 -0.031 0.000 0.642 9 A CB -1.385 17.623 19.000 0.013 0.000 0.816 9 A HN 0.807 nan 8.150 nan 0.000 0.453 10 A N -0.663 122.130 122.820 -0.044 0.000 1.872 10 A HA 0.261 4.580 4.320 -0.002 0.000 0.214 10 A C 2.477 180.010 177.584 -0.084 0.000 1.187 10 A CA 1.941 53.955 52.037 -0.039 0.000 0.614 10 A CB -0.906 18.086 19.000 -0.013 0.000 0.826 10 A HN 1.110 nan 8.150 nan 0.000 0.442 11 A N -1.500 121.241 122.820 -0.131 0.000 2.016 11 A HA 0.106 4.425 4.320 -0.002 0.000 0.217 11 A C 2.126 179.446 177.584 -0.440 0.000 1.162 11 A CA 1.649 53.517 52.037 -0.282 0.000 0.662 11 A CB -0.394 18.469 19.000 -0.228 0.000 0.812 11 A HN 0.481 nan 8.150 nan 0.000 0.450 12 M N -0.128 119.283 119.600 -0.314 0.000 2.099 12 M HA -0.081 4.398 4.480 -0.002 0.000 0.262 12 M C 2.079 178.244 176.300 -0.226 0.000 1.067 12 M CA 2.049 57.161 55.300 -0.314 0.000 1.124 12 M CB -0.218 32.248 32.600 -0.224 0.000 1.353 12 M HN 0.421 nan 8.290 nan 0.000 0.410 13 K N 0.510 120.832 120.400 -0.130 0.000 2.020 13 K HA -0.228 4.091 4.320 -0.002 0.000 0.212 13 K C 1.349 177.925 176.600 -0.039 0.000 1.050 13 K CA 1.958 58.209 56.287 -0.059 0.000 0.929 13 K CB -0.277 32.208 32.500 -0.025 0.000 0.714 13 K HN 0.457 nan 8.250 nan 0.000 0.443 14 R N -0.516 119.964 120.500 -0.033 0.000 3.298 14 R HA 0.012 4.350 4.340 -0.002 0.000 0.249 14 R C -0.177 176.262 176.300 0.233 0.000 1.563 14 R CA 0.430 56.563 56.100 0.055 0.000 1.378 14 R CB -0.031 30.308 30.300 0.065 0.000 1.250 14 R HN 0.310 nan 8.270 nan 0.000 0.580 15 H N -1.237 117.761 119.070 -0.121 0.000 3.787 15 H HA 0.257 4.812 4.556 -0.002 0.000 0.262 15 H C 1.113 176.311 175.328 -0.216 0.000 1.181 15 H CA -0.039 55.913 56.048 -0.161 0.000 1.159 15 H CB 1.765 31.409 29.762 -0.196 0.000 1.563 15 H HN 0.425 nan 8.280 nan 0.000 0.699 16 G N 0.536 109.290 108.800 -0.077 0.000 2.238 16 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.217 16 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.217 16 G C 1.122 175.883 174.900 -0.231 0.000 0.996 16 G CA 0.273 45.278 45.100 -0.157 0.000 0.632 16 G HN 0.300 nan 8.290 nan 0.000 0.503 17 L N 1.589 122.616 121.223 -0.326 0.000 2.622 17 L HA 0.137 4.475 4.340 -0.002 0.000 0.233 17 L C 1.408 178.289 176.870 0.019 0.000 1.156 17 L CA 0.985 55.614 54.840 -0.352 0.000 0.866 17 L CB -0.188 41.299 42.059 -0.952 0.000 0.980 17 L HN 0.471 nan 8.230 nan 0.000 0.448 18 D N 1.110 121.527 120.400 0.028 0.000 2.542 18 D HA -0.066 4.573 4.640 -0.002 0.000 0.242 18 D C -0.298 176.092 176.300 0.150 0.000 1.207 18 D CA 0.173 54.229 54.000 0.093 0.000 1.172 18 D CB -0.718 40.110 40.800 0.047 0.000 1.126 18 D HN 0.258 nan 8.370 nan 0.000 0.500 19 N N 1.693 120.514 118.700 0.202 0.000 2.792 19 N HA -0.222 4.517 4.740 -0.002 0.000 0.258 19 N C -1.765 173.889 175.510 0.241 0.000 1.118 19 N CA 0.108 53.270 53.050 0.187 0.000 0.672 19 N CB -1.339 37.227 38.487 0.131 0.000 0.913 19 N HN 0.458 nan 8.380 nan 0.000 0.562 20 Y N 1.287 121.663 120.300 0.126 0.000 2.328 20 Y HA 0.468 5.017 4.550 -0.002 0.000 0.333 20 Y C 0.567 176.573 175.900 0.176 0.000 0.958 20 Y CA -0.694 57.483 58.100 0.129 0.000 1.167 20 Y CB 0.834 39.365 38.460 0.119 0.000 1.151 20 Y HN 0.206 nan 8.280 nan 0.000 0.470 21 R N 4.184 124.526 120.500 -0.264 0.000 3.267 21 R HA -0.184 4.155 4.340 -0.002 0.000 0.254 21 R C 0.616 176.953 176.300 0.061 0.000 0.993 21 R CA 0.846 56.843 56.100 -0.171 0.000 0.670 21 R CB -1.655 28.540 30.300 -0.175 0.000 1.125 21 R HN 1.267 nan 8.270 nan 0.000 0.434 22 G N 0.979 109.821 108.800 0.069 0.000 2.359 22 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.298 22 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.298 22 G C -0.545 174.500 174.900 0.242 0.000 1.030 22 G CA 0.815 45.988 45.100 0.121 0.000 1.149 22 G HN 1.008 nan 8.290 nan 0.000 0.512 23 Y N -0.260 120.075 120.300 0.058 0.000 2.323 23 Y HA 0.594 5.143 4.550 -0.001 0.000 0.333 23 Y C -0.016 175.900 175.900 0.027 0.000 1.173 23 Y CA -0.527 57.576 58.100 0.006 0.000 1.342 23 Y CB 0.393 38.787 38.460 -0.109 0.000 1.168 23 Y HN 0.923 nan 8.280 nan 0.000 0.464 24 S N 2.893 118.676 115.700 0.138 0.000 2.519 24 S HA -0.180 4.289 4.470 -0.002 0.000 0.282 24 S C 1.117 175.771 174.600 0.089 0.000 1.322 24 S CA 0.831 59.102 58.200 0.120 0.000 1.024 24 S CB 0.421 63.703 63.200 0.137 0.000 0.777 24 S HN 1.013 nan 8.310 nan 0.000 0.483 25 L N 4.554 125.871 121.223 0.157 0.000 2.072 25 L HA 0.228 4.567 4.340 -0.002 0.000 0.205 25 L C 2.441 179.424 176.870 0.188 0.000 1.079 25 L CA 2.508 57.478 54.840 0.217 0.000 0.752 25 L CB -1.547 40.611 42.059 0.165 0.000 0.906 25 L HN 0.919 nan 8.230 nan 0.000 0.436 26 G N -0.296 108.608 108.800 0.173 0.000 2.505 26 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.220 26 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.220 26 G C 1.450 176.429 174.900 0.132 0.000 1.145 26 G CA 1.099 46.330 45.100 0.217 0.000 0.761 26 G HN 0.575 nan 8.290 nan 0.000 0.571 27 N N -0.102 118.657 118.700 0.099 0.000 2.205 27 N HA -0.147 4.592 4.740 -0.002 0.000 0.186 27 N C 2.013 177.517 175.510 -0.009 0.000 1.015 27 N CA 1.454 54.578 53.050 0.123 0.000 0.862 27 N CB -0.209 38.504 38.487 0.376 0.000 0.986 27 N HN 0.623 nan 8.380 nan 0.000 0.429 28 W N 0.993 122.287 121.300 -0.010 0.000 2.480 28 W HA -0.021 4.638 4.660 -0.001 0.000 0.299 28 W C 2.405 178.831 176.519 -0.155 0.000 1.187 28 W CA -0.056 57.193 57.345 -0.160 0.000 1.347 28 W CB -0.663 28.655 29.460 -0.237 0.000 1.121 28 W HN -0.197 nan 8.180 nan 0.000 0.533 29 V N -0.391 119.606 119.914 0.137 0.000 2.343 29 V HA -0.345 3.774 4.120 -0.002 0.000 0.247 29 V C 2.100 178.098 176.094 -0.162 0.000 1.051 29 V CA 1.641 63.994 62.300 0.089 0.000 1.036 29 V CB -1.667 30.260 31.823 0.173 0.000 0.654 29 V HN 0.425 nan 8.190 nan 0.000 0.451 30 c N 0.797 119.162 118.600 -0.392 0.000 2.436 30 c HA -0.100 4.469 4.570 -0.002 0.000 0.277 30 c C 3.194 177.086 174.090 -0.330 0.000 1.241 30 c CA 0.992 56.845 56.329 -0.793 0.000 1.721 30 c CB -1.290 40.823 42.510 -0.662 0.000 2.043 30 c HN 0.607 nan 8.230 nan 0.000 0.472 31 A N 0.354 123.074 122.820 -0.166 0.000 1.917 31 A HA -0.032 4.287 4.320 -0.002 0.000 0.219 31 A C 2.453 179.938 177.584 -0.165 0.000 1.182 31 A CA 2.566 54.538 52.037 -0.110 0.000 0.633 31 A CB -1.173 17.706 19.000 -0.200 0.000 0.819 31 A HN 0.895 nan 8.150 nan 0.000 0.448 32 A N 0.008 122.705 122.820 -0.204 0.000 1.902 32 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 32 A C 2.063 179.290 177.584 -0.595 0.000 1.181 32 A CA 2.354 54.240 52.037 -0.251 0.000 0.623 32 A CB -0.429 18.538 19.000 -0.056 0.000 0.818 32 A HN 0.579 nan 8.150 nan 0.000 0.443 33 K N -0.710 119.182 120.400 -0.846 0.000 2.026 33 K HA -0.093 4.226 4.320 -0.002 0.000 0.208 33 K C 1.278 177.263 176.600 -1.025 0.000 1.048 33 K CA 1.969 57.413 56.287 -1.406 0.000 0.929 33 K CB -0.565 31.119 32.500 -1.361 0.000 0.713 33 K HN 0.376 nan 8.250 nan 0.000 0.439 34 F N 0.119 119.812 119.950 -0.428 0.000 2.615 34 F HA 0.201 4.727 4.527 -0.001 0.000 0.297 34 F C 1.897 177.604 175.800 -0.155 0.000 1.124 34 F CA 0.634 58.492 58.000 -0.236 0.000 1.451 34 F CB 0.106 38.998 39.000 -0.180 0.000 1.103 34 F HN 0.167 nan 8.300 nan 0.000 0.569 35 E N -0.706 119.479 120.200 -0.025 0.000 2.473 35 E HA 0.011 4.360 4.350 -0.002 0.000 0.204 35 E C 1.569 178.156 176.600 -0.022 0.000 0.994 35 E CA 0.722 57.134 56.400 0.020 0.000 0.945 35 E CB 0.302 30.056 29.700 0.091 0.000 0.990 35 E HN 0.209 nan 8.360 nan 0.000 0.493 36 S N -1.272 114.361 115.700 -0.111 0.000 2.617 36 S HA 0.096 4.565 4.470 -0.002 0.000 0.278 36 S C 0.058 174.581 174.600 -0.128 0.000 1.082 36 S CA -0.037 58.118 58.200 -0.076 0.000 1.228 36 S CB 0.152 63.341 63.200 -0.018 0.000 1.130 36 S HN 0.184 nan 8.310 nan 0.000 0.621 37 N N 1.521 120.034 118.700 -0.312 0.000 2.780 37 N HA -0.181 4.558 4.740 -0.002 0.000 0.248 37 N C -0.335 175.090 175.510 -0.141 0.000 1.102 37 N CA 1.013 53.849 53.050 -0.357 0.000 0.697 37 N CB -2.596 35.798 38.487 -0.155 0.000 1.028 37 N HN 0.591 nan 8.380 nan 0.000 0.554 38 F N -3.108 116.827 119.950 -0.026 0.000 3.006 38 F HA -0.278 4.248 4.527 -0.002 0.000 0.289 38 F C 0.738 176.611 175.800 0.123 0.000 0.772 38 F CA 0.829 58.846 58.000 0.029 0.000 1.162 38 F CB -1.993 37.039 39.000 0.055 0.000 1.382 38 F HN 0.364 nan 8.300 nan 0.000 0.406 39 N N 0.312 119.145 118.700 0.222 0.000 2.444 39 N HA 0.374 5.113 4.740 -0.002 0.000 0.262 39 N C 0.844 176.454 175.510 0.168 0.000 0.974 39 N CA 0.331 53.499 53.050 0.196 0.000 0.933 39 N CB 1.231 39.796 38.487 0.130 0.000 1.137 39 N HN 0.073 nan 8.380 nan 0.000 0.498 40 T N 1.447 116.127 114.554 0.210 0.000 2.962 40 T HA -0.069 4.280 4.350 -0.002 0.000 0.270 40 T C 0.968 175.756 174.700 0.147 0.000 1.088 40 T CA 1.027 63.234 62.100 0.178 0.000 1.127 40 T CB 0.037 69.037 68.868 0.220 0.000 0.883 40 T HN 0.519 nan 8.240 nan 0.000 0.493 41 Q N 0.886 120.763 119.800 0.129 0.000 2.244 41 Q HA 0.395 4.734 4.340 -0.002 0.000 0.239 41 Q C -0.112 175.961 176.000 0.121 0.000 0.890 41 Q CA -0.296 55.577 55.803 0.115 0.000 0.964 41 Q CB 0.122 28.912 28.738 0.087 0.000 1.076 41 Q HN 0.446 nan 8.270 nan 0.000 0.447 42 A N 1.564 124.462 122.820 0.129 0.000 2.527 42 A HA 0.271 4.590 4.320 -0.002 0.000 0.313 42 A C 0.528 178.180 177.584 0.113 0.000 1.410 42 A CA -0.401 51.699 52.037 0.106 0.000 1.060 42 A CB -0.156 18.892 19.000 0.080 0.000 1.137 42 A HN 0.237 nan 8.150 nan 0.000 0.542 43 T N 0.033 114.647 114.554 0.100 0.000 2.904 43 T HA 0.531 4.880 4.350 -0.002 0.000 0.290 43 T C -0.258 174.436 174.700 -0.010 0.000 1.018 43 T CA -0.709 61.424 62.100 0.055 0.000 1.075 43 T CB 1.024 69.952 68.868 0.100 0.000 0.986 43 T HN 0.506 nan 8.240 nan 0.000 0.523 44 N N 1.012 119.663 118.700 -0.083 0.000 2.699 44 N HA 0.188 4.927 4.740 -0.002 0.000 0.271 44 N C -1.412 174.034 175.510 -0.106 0.000 1.216 44 N CA -0.506 52.508 53.050 -0.060 0.000 0.844 44 N CB 1.157 39.627 38.487 -0.029 0.000 1.462 44 N HN 0.603 nan 8.380 nan 0.000 0.555 45 R N 2.182 122.641 120.500 -0.068 0.000 2.248 45 R HA 0.292 4.631 4.340 -0.002 0.000 0.337 45 R C 0.431 176.706 176.300 -0.041 0.000 1.106 45 R CA -0.608 55.455 56.100 -0.061 0.000 0.959 45 R CB 0.311 30.595 30.300 -0.027 0.000 1.075 45 R HN 0.475 nan 8.270 nan 0.000 0.480 46 N N 0.774 119.444 118.700 -0.050 0.000 2.260 46 N HA -0.029 4.710 4.740 -0.002 0.000 0.230 46 N C 0.950 176.446 175.510 -0.024 0.000 1.323 46 N CA 0.413 53.442 53.050 -0.034 0.000 0.897 46 N CB 0.805 39.269 38.487 -0.039 0.000 1.146 46 N HN 0.404 nan 8.380 nan 0.000 0.460 47 T N -0.256 114.285 114.554 -0.021 0.000 2.698 47 T HA -0.168 4.181 4.350 -0.002 0.000 0.260 47 T C 0.999 175.691 174.700 -0.013 0.000 1.044 47 T CA 1.554 63.644 62.100 -0.016 0.000 1.149 47 T CB -0.562 68.296 68.868 -0.017 0.000 0.864 47 T HN 0.652 nan 8.240 nan 0.000 0.419 48 D N 1.579 121.970 120.400 -0.016 0.000 2.357 48 D HA 0.104 4.743 4.640 -0.002 0.000 0.216 48 D C 1.642 177.941 176.300 -0.002 0.000 0.973 48 D CA 1.162 55.155 54.000 -0.011 0.000 0.912 48 D CB -0.832 39.958 40.800 -0.017 0.000 0.900 48 D HN 0.659 nan 8.370 nan 0.000 0.501 49 G N -0.478 108.321 108.800 -0.002 0.000 2.307 49 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.210 49 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.210 49 G C 0.542 175.449 174.900 0.012 0.000 1.005 49 G CA 0.289 45.394 45.100 0.009 0.000 0.634 49 G HN 0.911 nan 8.290 nan 0.000 0.496 50 S N 0.354 116.059 115.700 0.008 0.000 2.580 50 S HA 0.583 5.052 4.470 -0.002 0.000 0.261 50 S C 0.226 174.800 174.600 -0.042 0.000 1.366 50 S CA 1.437 59.644 58.200 0.013 0.000 0.996 50 S CB 1.310 64.520 63.200 0.017 0.000 0.902 50 S HN 1.118 nan 8.310 nan 0.000 0.566 51 T N 0.912 115.405 114.554 -0.100 0.000 2.864 51 T HA 0.507 4.856 4.350 -0.002 0.000 0.299 51 T C -1.827 172.594 174.700 -0.464 0.000 1.166 51 T CA -0.803 61.087 62.100 -0.349 0.000 1.007 51 T CB 1.445 69.993 68.868 -0.534 0.000 1.219 51 T HN 0.678 nan 8.240 nan 0.000 0.506 52 D N 0.632 120.739 120.400 -0.488 0.000 2.344 52 D HA 0.580 5.219 4.640 -0.002 0.000 0.239 52 D C -1.152 174.928 176.300 -0.365 0.000 1.064 52 D CA -0.159 53.691 54.000 -0.250 0.000 0.829 52 D CB 0.837 41.609 40.800 -0.046 0.000 1.129 52 D HN 0.384 nan 8.370 nan 0.000 0.506 53 Y N 0.898 121.275 120.300 0.129 0.000 2.570 53 Y HA 0.710 5.259 4.550 -0.002 0.000 0.345 53 Y C 0.953 176.923 175.900 0.116 0.000 1.014 53 Y CA -1.017 57.148 58.100 0.108 0.000 1.063 53 Y CB 2.088 40.604 38.460 0.094 0.000 1.272 53 Y HN 0.585 nan 8.280 nan 0.000 0.477 54 G N 0.698 109.660 108.800 0.269 0.000 2.756 54 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.678 54 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.678 54 G C 0.159 175.135 174.900 0.128 0.000 1.349 54 G CA -0.199 45.009 45.100 0.179 0.000 0.847 54 G HN 0.713 nan 8.290 nan 0.000 0.548 55 I N -0.037 120.582 120.570 0.082 0.000 2.151 55 I HA -0.102 4.067 4.170 -0.002 0.000 0.243 55 I C 2.344 178.465 176.117 0.007 0.000 1.080 55 I CA 2.006 63.318 61.300 0.020 0.000 1.339 55 I CB -0.195 37.759 38.000 -0.076 0.000 1.039 55 I HN 0.432 nan 8.210 nan 0.000 0.409 56 L N 0.410 121.657 121.223 0.040 0.000 2.685 56 L HA 0.147 4.486 4.340 -0.002 0.000 0.233 56 L C 0.395 177.457 176.870 0.319 0.000 1.173 56 L CA -0.039 54.840 54.840 0.064 0.000 0.961 56 L CB -0.174 41.897 42.059 0.019 0.000 1.217 56 L HN 0.232 nan 8.230 nan 0.000 0.478 57 Q N 0.096 120.054 119.800 0.264 0.000 2.435 57 Q HA -0.224 4.115 4.340 -0.002 0.000 0.286 57 Q C 0.077 176.290 176.000 0.356 0.000 1.229 57 Q CA 0.760 56.739 55.803 0.295 0.000 0.884 57 Q CB -1.898 27.006 28.738 0.277 0.000 1.245 57 Q HN 0.416 nan 8.270 nan 0.000 0.488 58 I N 1.320 122.104 120.570 0.357 0.000 2.845 58 I HA -0.111 4.058 4.170 -0.002 0.000 0.296 58 I C 1.463 177.779 176.117 0.332 0.000 1.216 58 I CA 0.780 62.276 61.300 0.327 0.000 1.438 58 I CB 0.153 38.313 38.000 0.267 0.000 1.342 58 I HN 0.170 nan 8.210 nan 0.000 0.577 59 N N 3.320 122.261 118.700 0.402 0.000 2.530 59 N HA 0.046 4.784 4.740 -0.002 0.000 0.277 59 N C 1.014 176.704 175.510 0.300 0.000 1.168 59 N CA 0.224 53.434 53.050 0.267 0.000 0.979 59 N CB 1.091 39.683 38.487 0.176 0.000 1.141 59 N HN 0.753 nan 8.380 nan 0.000 0.459 60 S N 3.452 119.271 115.700 0.198 0.000 2.395 60 S HA -0.018 4.451 4.470 -0.002 0.000 0.225 60 S C 1.605 176.287 174.600 0.136 0.000 1.027 60 S CA 0.433 58.765 58.200 0.220 0.000 0.965 60 S CB -0.097 63.254 63.200 0.251 0.000 0.812 60 S HN 0.658 nan 8.310 nan 0.000 0.482 61 R N -1.320 119.230 120.500 0.085 0.000 2.280 61 R HA 0.078 4.417 4.340 -0.002 0.000 0.207 61 R C 0.903 177.266 176.300 0.106 0.000 1.043 61 R CA 0.978 57.123 56.100 0.076 0.000 1.006 61 R CB -0.084 30.253 30.300 0.061 0.000 0.885 61 R HN 0.534 nan 8.270 nan 0.000 0.467 62 W N -2.271 118.818 121.300 -0.352 0.000 2.661 62 W HA 0.184 4.843 4.660 -0.002 0.000 0.288 62 W C 0.391 176.446 176.519 -0.774 0.000 1.014 62 W CA -0.710 56.196 57.345 -0.731 0.000 1.396 62 W CB 0.255 28.991 29.460 -1.206 0.000 0.963 62 W HN 0.006 nan 8.180 nan 0.000 0.584 63 W N -1.399 120.007 121.300 0.176 0.000 2.782 63 W HA 0.245 4.903 4.660 -0.002 0.000 0.268 63 W C 1.013 177.576 176.519 0.073 0.000 1.043 63 W CA 0.378 57.782 57.345 0.097 0.000 1.387 63 W CB -0.328 29.201 29.460 0.116 0.000 0.904 63 W HN -0.254 nan 8.180 nan 0.000 0.625 64 c N -0.443 118.335 118.600 0.296 0.000 3.327 64 c HA 0.814 5.383 4.570 -0.002 0.000 0.366 64 c C -0.706 173.465 174.090 0.135 0.000 2.438 64 c CA -0.890 55.559 56.329 0.200 0.000 1.438 64 c CB 1.075 43.715 42.510 0.217 0.000 2.876 64 c HN 0.119 nan 8.230 nan 0.000 0.483 65 N N -0.034 118.726 118.700 0.101 0.000 2.369 65 N HA 0.522 5.261 4.740 -0.002 0.000 0.287 65 N C -1.080 174.454 175.510 0.041 0.000 1.067 65 N CA 0.068 53.160 53.050 0.069 0.000 0.888 65 N CB 1.697 40.208 38.487 0.039 0.000 1.616 65 N HN 0.912 nan 8.380 nan 0.000 0.482 66 D N 1.369 121.807 120.400 0.063 0.000 2.480 66 D HA 0.210 4.848 4.640 -0.002 0.000 0.276 66 D C 0.385 176.721 176.300 0.059 0.000 1.294 66 D CA 0.252 54.278 54.000 0.044 0.000 0.829 66 D CB -0.393 40.473 40.800 0.111 0.000 1.242 66 D HN 0.776 nan 8.370 nan 0.000 0.513 67 G N 2.675 111.510 108.800 0.058 0.000 3.276 67 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.540 67 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.540 67 G C -0.025 174.910 174.900 0.058 0.000 0.717 67 G CA 0.505 45.632 45.100 0.046 0.000 1.000 67 G HN 1.189 nan 8.290 nan 0.000 0.509 68 R N -0.526 120.005 120.500 0.052 0.000 1.833 68 R HA 0.089 4.428 4.340 -0.002 0.000 0.390 68 R C -0.703 175.634 176.300 0.061 0.000 1.105 68 R CA 0.444 56.575 56.100 0.051 0.000 0.669 68 R CB -1.972 28.362 30.300 0.056 0.000 2.357 68 R HN 1.665 nan 8.270 nan 0.000 0.484 69 T N 3.580 118.161 114.554 0.045 0.000 3.863 69 T HA 0.120 4.469 4.350 -0.002 0.000 0.179 69 T C -2.568 172.150 174.700 0.031 0.000 0.519 69 T CA -0.554 61.572 62.100 0.043 0.000 0.919 69 T CB 0.839 69.744 68.868 0.063 0.000 1.340 69 T HN 0.403 nan 8.240 nan 0.000 0.516 70 P HA 0.134 nan 4.420 nan 0.000 0.155 70 P C 0.813 178.123 177.300 0.016 0.000 1.105 70 P CA 1.686 64.796 63.100 0.017 0.000 0.873 70 P CB -0.703 31.005 31.700 0.012 0.000 1.585 71 G N -1.254 107.556 108.800 0.017 0.000 2.244 71 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.163 71 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.163 71 G C 0.044 174.953 174.900 0.015 0.000 1.064 71 G CA -0.392 44.716 45.100 0.013 0.000 0.757 71 G HN 0.381 nan 8.290 nan 0.000 0.484 72 S N 0.547 116.256 115.700 0.015 0.000 2.571 72 S HA 0.211 4.680 4.470 -0.002 0.000 0.297 72 S C 1.958 176.532 174.600 -0.043 0.000 1.234 72 S CA 0.174 58.381 58.200 0.011 0.000 1.120 72 S CB 0.183 63.402 63.200 0.031 0.000 0.923 72 S HN 0.455 nan 8.310 nan 0.000 0.504 73 R N 3.652 124.087 120.500 -0.109 0.000 2.276 73 R HA -0.014 4.325 4.340 -0.002 0.000 0.203 73 R C 0.760 176.913 176.300 -0.245 0.000 1.017 73 R CA 0.302 56.248 56.100 -0.256 0.000 1.010 73 R CB -0.993 28.974 30.300 -0.554 0.000 0.900 73 R HN 0.779 nan 8.270 nan 0.000 0.469 74 N N 1.995 120.611 118.700 -0.141 0.000 2.730 74 N HA -0.188 4.551 4.740 -0.002 0.000 0.266 74 N C 0.461 175.960 175.510 -0.019 0.000 0.949 74 N CA 0.165 53.193 53.050 -0.037 0.000 0.829 74 N CB -0.976 37.509 38.487 -0.003 0.000 0.916 74 N HN 0.366 nan 8.380 nan 0.000 0.558 75 L N -1.364 119.826 121.223 -0.054 0.000 2.671 75 L HA -0.247 4.092 4.340 -0.002 0.000 0.236 75 L C 1.614 178.580 176.870 0.159 0.000 1.178 75 L CA 1.057 55.925 54.840 0.047 0.000 0.829 75 L CB -0.555 41.549 42.059 0.075 0.000 0.956 75 L HN 0.570 nan 8.230 nan 0.000 0.455 76 c N -2.273 116.431 118.600 0.174 0.000 3.188 76 c HA 0.216 4.785 4.570 -0.002 0.000 0.315 76 c C 1.339 175.472 174.090 0.072 0.000 1.285 76 c CA -0.744 55.662 56.329 0.128 0.000 1.729 76 c CB -0.649 41.948 42.510 0.144 0.000 2.257 76 c HN 0.690 nan 8.230 nan 0.000 0.645 77 N N 1.091 119.828 118.700 0.061 0.000 2.696 77 N HA -0.191 4.548 4.740 -0.002 0.000 0.256 77 N C -0.887 174.644 175.510 0.035 0.000 1.031 77 N CA 0.505 53.575 53.050 0.033 0.000 0.730 77 N CB -1.160 37.336 38.487 0.016 0.000 0.894 77 N HN 0.725 nan 8.380 nan 0.000 0.544 78 I N 1.079 121.680 120.570 0.051 0.000 2.619 78 I HA 0.444 4.613 4.170 -0.002 0.000 0.292 78 I C -2.211 173.931 176.117 0.042 0.000 1.100 78 I CA -2.000 59.325 61.300 0.043 0.000 1.043 78 I CB 2.433 40.464 38.000 0.053 0.000 1.239 78 I HN -0.052 nan 8.210 nan 0.000 0.420 79 P HA 0.109 nan 4.420 nan 0.000 0.280 79 P C 0.527 177.812 177.300 -0.023 0.000 1.244 79 P CA -0.171 62.927 63.100 -0.004 0.000 0.784 79 P CB 1.285 32.975 31.700 -0.015 0.000 0.913 80 c N 2.019 120.583 118.600 -0.060 0.000 2.410 80 c HA -0.136 4.433 4.570 -0.002 0.000 0.281 80 c C 2.929 176.864 174.090 -0.259 0.000 1.318 80 c CA 1.713 57.945 56.329 -0.163 0.000 1.776 80 c CB -1.946 40.354 42.510 -0.350 0.000 1.942 80 c HN 0.685 nan 8.230 nan 0.000 0.508 81 S N 2.209 117.787 115.700 -0.204 0.000 2.383 81 S HA -0.176 4.292 4.470 -0.002 0.000 0.229 81 S C 2.005 176.559 174.600 -0.076 0.000 1.030 81 S CA 1.437 59.547 58.200 -0.150 0.000 1.002 81 S CB -0.613 62.527 63.200 -0.100 0.000 0.829 81 S HN 0.702 nan 8.310 nan 0.000 0.467 82 A N 2.095 124.889 122.820 -0.043 0.000 2.015 82 A HA 0.149 4.468 4.320 -0.002 0.000 0.219 82 A C 2.251 179.842 177.584 0.012 0.000 1.163 82 A CA 1.259 53.290 52.037 -0.009 0.000 0.646 82 A CB -0.767 18.232 19.000 -0.001 0.000 0.806 82 A HN 0.577 nan 8.150 nan 0.000 0.448 83 L N -0.954 120.280 121.223 0.018 0.000 2.044 83 L HA -0.085 4.254 4.340 -0.002 0.000 0.205 83 L C 2.412 179.327 176.870 0.075 0.000 1.075 83 L CA 0.793 55.671 54.840 0.063 0.000 0.747 83 L CB -0.915 41.213 42.059 0.116 0.000 0.903 83 L HN 0.256 nan 8.230 nan 0.000 0.435 84 L N -0.198 121.050 121.223 0.043 0.000 2.081 84 L HA -0.134 4.205 4.340 -0.002 0.000 0.212 84 L C 1.355 178.261 176.870 0.058 0.000 1.080 84 L CA 0.563 55.434 54.840 0.053 0.000 0.754 84 L CB -0.461 41.584 42.059 -0.023 0.000 0.893 84 L HN 0.173 nan 8.230 nan 0.000 0.433 85 S N -0.337 115.387 115.700 0.041 0.000 2.533 85 S HA -0.002 4.467 4.470 -0.002 0.000 0.282 85 S C 1.369 176.015 174.600 0.077 0.000 1.304 85 S CA -0.325 57.902 58.200 0.045 0.000 1.063 85 S CB 1.412 64.629 63.200 0.028 0.000 0.881 85 S HN 0.156 nan 8.310 nan 0.000 0.493 86 S N 2.273 118.019 115.700 0.076 0.000 2.504 86 S HA -0.141 4.328 4.470 -0.002 0.000 0.257 86 S C 0.854 175.550 174.600 0.160 0.000 0.986 86 S CA 0.870 59.135 58.200 0.107 0.000 0.965 86 S CB -0.395 62.821 63.200 0.028 0.000 0.744 86 S HN 0.852 nan 8.310 nan 0.000 0.523 87 D N 1.079 121.550 120.400 0.118 0.000 2.344 87 D HA 0.067 4.706 4.640 -0.002 0.000 0.244 87 D C 1.018 177.401 176.300 0.139 0.000 1.134 87 D CA -0.130 53.947 54.000 0.129 0.000 0.930 87 D CB 0.645 41.493 40.800 0.080 0.000 1.175 87 D HN 0.340 nan 8.370 nan 0.000 0.437 88 I N -0.636 120.010 120.570 0.127 0.000 4.240 88 I HA 0.058 4.226 4.170 -0.002 0.000 0.331 88 I C 1.018 177.169 176.117 0.056 0.000 1.381 88 I CA -0.419 60.899 61.300 0.030 0.000 1.136 88 I CB 0.270 38.191 38.000 -0.131 0.000 1.137 88 I HN 0.161 nan 8.210 nan 0.000 0.411 89 T N 1.827 116.455 114.554 0.123 0.000 2.720 89 T HA -0.107 4.242 4.350 -0.002 0.000 0.268 89 T C 2.177 176.877 174.700 0.000 0.000 1.037 89 T CA 1.906 64.054 62.100 0.081 0.000 1.144 89 T CB -0.320 68.538 68.868 -0.017 0.000 0.864 89 T HN 0.548 nan 8.240 nan 0.000 0.444 90 A N 1.998 124.820 122.820 0.004 0.000 1.940 90 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 90 A C 2.570 180.148 177.584 -0.010 0.000 1.176 90 A CA 2.146 54.181 52.037 -0.004 0.000 0.631 90 A CB -0.745 18.263 19.000 0.014 0.000 0.814 90 A HN 0.618 nan 8.150 nan 0.000 0.446 91 S N -0.786 114.905 115.700 -0.016 0.000 2.439 91 S HA 0.015 4.484 4.470 -0.002 0.000 0.224 91 S C 1.519 176.048 174.600 -0.119 0.000 1.029 91 S CA 0.902 59.084 58.200 -0.030 0.000 0.946 91 S CB -0.413 62.783 63.200 -0.007 0.000 0.797 91 S HN 0.238 nan 8.310 nan 0.000 0.504 92 V N 2.508 122.336 119.914 -0.144 0.000 2.970 92 V HA -0.017 4.102 4.120 -0.002 0.000 0.260 92 V C 1.986 177.934 176.094 -0.243 0.000 1.100 92 V CA 1.514 63.664 62.300 -0.249 0.000 1.122 92 V CB -1.024 30.720 31.823 -0.132 0.000 0.721 92 V HN 0.390 nan 8.190 nan 0.000 0.483 93 N N -0.755 117.853 118.700 -0.153 0.000 2.333 93 N HA -0.063 4.676 4.740 -0.002 0.000 0.183 93 N C 1.766 177.218 175.510 -0.097 0.000 1.030 93 N CA 1.334 54.306 53.050 -0.129 0.000 0.867 93 N CB -0.491 37.941 38.487 -0.091 0.000 1.027 93 N HN 0.443 nan 8.380 nan 0.000 0.435 94 c N 0.589 119.149 118.600 -0.066 0.000 2.432 94 c HA 0.242 4.811 4.570 -0.002 0.000 0.280 94 c C 2.471 176.503 174.090 -0.097 0.000 1.353 94 c CA 1.079 57.379 56.329 -0.049 0.000 1.766 94 c CB -1.340 41.172 42.510 0.003 0.000 1.924 94 c HN 0.419 nan 8.230 nan 0.000 0.509 95 A N -0.147 122.615 122.820 -0.096 0.000 2.016 95 A HA -0.024 4.295 4.320 -0.002 0.000 0.217 95 A C 2.170 179.742 177.584 -0.020 0.000 1.162 95 A CA 1.296 53.317 52.037 -0.026 0.000 0.662 95 A CB -0.479 18.415 19.000 -0.175 0.000 0.812 95 A HN 0.680 nan 8.150 nan 0.000 0.450 96 K N -0.230 120.083 120.400 -0.144 0.000 2.211 96 K HA -0.053 4.266 4.320 -0.002 0.000 0.203 96 K C 1.998 178.666 176.600 0.113 0.000 1.050 96 K CA 1.315 57.554 56.287 -0.082 0.000 0.945 96 K CB -0.007 32.334 32.500 -0.264 0.000 0.732 96 K HN 0.484 nan 8.250 nan 0.000 0.451 97 K N 0.685 121.097 120.400 0.019 0.000 2.035 97 K HA 0.028 4.347 4.320 -0.002 0.000 0.213 97 K C 1.704 178.272 176.600 -0.052 0.000 1.027 97 K CA 0.755 57.054 56.287 0.020 0.000 0.950 97 K CB -0.152 32.352 32.500 0.005 0.000 0.790 97 K HN -0.085 nan 8.250 nan 0.000 0.448 98 I N 1.148 121.527 120.570 -0.317 0.000 3.940 98 I HA -0.498 3.671 4.170 -0.002 0.000 0.148 98 I C 2.347 178.285 176.117 -0.298 0.000 0.729 98 I CA 2.463 63.289 61.300 -0.790 0.000 0.920 98 I CB -1.258 36.212 38.000 -0.884 0.000 0.732 98 I HN 0.367 nan 8.210 nan 0.000 0.270 99 V N -1.187 118.716 119.914 -0.018 0.000 2.223 99 V HA -0.364 3.755 4.120 -0.002 0.000 0.246 99 V C 2.244 178.410 176.094 0.119 0.000 1.045 99 V CA 2.651 65.049 62.300 0.163 0.000 1.004 99 V CB -1.441 30.732 31.823 0.584 0.000 0.641 99 V HN 0.517 nan 8.190 nan 0.000 0.457 100 S N 1.618 117.429 115.700 0.185 0.000 2.453 100 S HA -0.239 4.230 4.470 -0.002 0.000 0.250 100 S C 1.143 175.805 174.600 0.103 0.000 1.044 100 S CA 1.587 59.875 58.200 0.146 0.000 1.010 100 S CB -1.209 62.106 63.200 0.192 0.000 0.793 100 S HN 1.040 nan 8.310 nan 0.000 0.493 101 D N 0.430 120.897 120.400 0.112 0.000 2.848 101 D HA 0.219 4.857 4.640 -0.002 0.000 0.232 101 D C 1.242 177.619 176.300 0.128 0.000 1.107 101 D CA 0.736 54.820 54.000 0.140 0.000 1.020 101 D CB -0.766 40.178 40.800 0.241 0.000 1.148 101 D HN 0.315 nan 8.370 nan 0.000 0.453 102 G N 2.975 111.825 108.800 0.083 0.000 5.431 102 G HA2 -0.537 3.422 3.960 -0.002 0.000 0.322 102 G HA3 -0.537 3.422 3.960 -0.002 0.000 0.322 102 G C 1.214 176.141 174.900 0.045 0.000 1.370 102 G CA 0.502 45.639 45.100 0.062 0.000 0.963 102 G HN 0.519 nan 8.290 nan 0.000 0.797 103 N N 1.917 120.656 118.700 0.066 0.000 1.653 103 N HA 0.055 4.794 4.740 -0.002 0.000 0.129 103 N C 1.508 176.991 175.510 -0.045 0.000 0.559 103 N CA 3.973 57.044 53.050 0.035 0.000 0.804 103 N CB -0.986 37.552 38.487 0.085 0.000 0.760 103 N HN 2.348 nan 8.380 nan 0.000 1.300 104 G N -3.687 105.057 108.800 -0.093 0.000 2.347 104 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.341 104 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.341 104 G C 0.390 175.088 174.900 -0.336 0.000 1.287 104 G CA 0.221 45.163 45.100 -0.262 0.000 0.984 104 G HN 0.351 nan 8.290 nan 0.000 0.526 105 M N 0.522 119.692 119.600 -0.716 0.000 2.260 105 M HA -0.064 4.415 4.480 -0.002 0.000 0.261 105 M C 1.360 177.559 176.300 -0.168 0.000 1.066 105 M CA 1.521 56.567 55.300 -0.424 0.000 1.082 105 M CB -1.098 30.793 32.600 -1.181 0.000 1.388 105 M HN 0.535 nan 8.290 nan 0.000 0.419 106 N N 2.010 120.579 118.700 -0.217 0.000 2.885 106 N HA -0.111 4.628 4.740 -0.002 0.000 0.302 106 N C 0.415 175.886 175.510 -0.066 0.000 1.392 106 N CA 0.963 53.983 53.050 -0.050 0.000 1.110 106 N CB -0.567 37.883 38.487 -0.061 0.000 1.425 106 N HN 0.498 nan 8.380 nan 0.000 0.579 107 A N -1.321 121.438 122.820 -0.102 0.000 2.709 107 A HA 0.098 4.417 4.320 -0.002 0.000 0.212 107 A C -0.355 177.114 177.584 -0.191 0.000 1.280 107 A CA -0.465 51.461 52.037 -0.186 0.000 1.034 107 A CB 0.294 19.148 19.000 -0.243 0.000 1.255 107 A HN 0.230 nan 8.150 nan 0.000 0.547 108 W N 0.549 121.906 121.300 0.095 0.000 2.349 108 W HA 0.414 5.074 4.660 -0.001 0.000 0.309 108 W C 1.021 177.617 176.519 0.129 0.000 1.083 108 W CA -0.660 56.763 57.345 0.129 0.000 1.224 108 W CB 1.453 31.017 29.460 0.173 0.000 1.256 108 W HN -0.046 nan 8.180 nan 0.000 0.461 109 V N 4.032 124.119 119.914 0.289 0.000 2.255 109 V HA -0.340 3.779 4.120 -0.002 0.000 0.247 109 V C 2.124 178.310 176.094 0.153 0.000 1.051 109 V CA 2.899 65.301 62.300 0.170 0.000 1.018 109 V CB -0.974 30.918 31.823 0.115 0.000 0.641 109 V HN 0.712 nan 8.190 nan 0.000 0.445 110 A N -1.062 121.866 122.820 0.180 0.000 1.828 110 A HA -0.277 4.042 4.320 -0.002 0.000 0.215 110 A C 1.940 179.552 177.584 0.046 0.000 1.203 110 A CA 2.014 54.106 52.037 0.092 0.000 0.614 110 A CB -1.235 17.848 19.000 0.137 0.000 0.844 110 A HN 0.674 nan 8.150 nan 0.000 0.445 111 W N 0.523 121.828 121.300 0.008 0.000 2.292 111 W HA -0.278 4.380 4.660 -0.003 0.000 0.330 111 W C 2.519 179.019 176.519 -0.032 0.000 1.264 111 W CA 2.734 60.050 57.345 -0.048 0.000 1.235 111 W CB -0.380 29.075 29.460 -0.008 0.000 1.164 111 W HN 0.308 nan 8.180 nan 0.000 0.461 112 R N -0.180 120.636 120.500 0.527 0.000 2.205 112 R HA -0.253 4.086 4.340 -0.002 0.000 0.221 112 R C 0.945 177.227 176.300 -0.030 0.000 1.101 112 R CA 1.966 58.251 56.100 0.308 0.000 0.869 112 R CB -1.242 29.242 30.300 0.306 0.000 0.815 112 R HN 0.077 nan 8.270 nan 0.000 0.434 113 N N 0.126 118.823 118.700 -0.005 0.000 3.243 113 N HA -0.010 4.729 4.740 -0.002 0.000 0.310 113 N C 0.211 175.625 175.510 -0.159 0.000 1.313 113 N CA 0.132 53.135 53.050 -0.079 0.000 1.204 113 N CB 0.404 38.870 38.487 -0.035 0.000 1.483 113 N HN 0.179 nan 8.380 nan 0.000 0.553 114 R N -1.187 119.148 120.500 -0.276 0.000 3.647 114 R HA 0.201 4.539 4.340 -0.002 0.000 0.041 114 R C -0.486 175.512 176.300 -0.503 0.000 0.794 114 R CA 0.355 56.208 56.100 -0.411 0.000 2.582 114 R CB -0.332 29.652 30.300 -0.528 0.000 1.295 114 R HN 0.238 nan 8.270 nan 0.000 0.481 115 c N 2.506 120.752 118.600 -0.590 0.000 2.352 115 c HA 0.491 5.060 4.570 -0.002 0.000 0.321 115 c C 0.150 173.688 174.090 -0.919 0.000 1.407 115 c CA -0.614 55.340 56.329 -0.625 0.000 1.783 115 c CB -0.927 41.225 42.510 -0.596 0.000 2.698 115 c HN 0.287 nan 8.230 nan 0.000 0.555 116 K N 1.521 121.438 120.400 -0.804 0.000 2.265 116 K HA 0.454 4.773 4.320 -0.002 0.000 0.242 116 K C 1.090 177.432 176.600 -0.430 0.000 1.137 116 K CA 0.397 56.142 56.287 -0.904 0.000 1.082 116 K CB -0.614 31.433 32.500 -0.755 0.000 1.731 116 K HN 0.573 nan 8.250 nan 0.000 0.392 117 G N 1.400 110.010 108.800 -0.318 0.000 2.192 117 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.193 117 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.193 117 G C 0.144 174.993 174.900 -0.085 0.000 0.999 117 G CA -0.050 44.967 45.100 -0.138 0.000 0.659 117 G HN 0.496 nan 8.290 nan 0.000 0.503 118 T N 2.231 116.734 114.554 -0.085 0.000 4.597 118 T HA 0.355 4.704 4.350 -0.002 0.000 0.214 118 T C 0.320 175.026 174.700 0.010 0.000 0.868 118 T CA 0.576 62.658 62.100 -0.029 0.000 1.157 118 T CB -0.260 68.605 68.868 -0.006 0.000 1.378 118 T HN 0.388 nan 8.240 nan 0.000 1.011 119 D N 1.878 122.280 120.400 0.003 0.000 3.306 119 D HA -0.154 4.485 4.640 -0.002 0.000 0.194 119 D C 1.502 177.833 176.300 0.050 0.000 1.231 119 D CA 0.515 54.528 54.000 0.022 0.000 0.840 119 D CB -0.745 40.063 40.800 0.013 0.000 0.851 119 D HN 0.407 nan 8.370 nan 0.000 0.406 120 V N 1.295 121.251 119.914 0.070 0.000 2.310 120 V HA -0.473 3.646 4.120 -0.002 0.000 0.254 120 V C 2.264 178.445 176.094 0.145 0.000 1.078 120 V CA 2.789 65.156 62.300 0.112 0.000 1.104 120 V CB -1.404 30.480 31.823 0.102 0.000 0.786 120 V HN 0.659 nan 8.190 nan 0.000 0.469 121 Q N 0.977 120.841 119.800 0.106 0.000 1.817 121 Q HA -0.314 4.024 4.340 -0.002 0.000 0.290 121 Q C 2.093 178.160 176.000 0.113 0.000 1.048 121 Q CA 3.927 59.788 55.803 0.097 0.000 0.889 121 Q CB -1.242 27.531 28.738 0.059 0.000 0.991 121 Q HN 1.216 nan 8.270 nan 0.000 0.416 122 A N -0.762 122.090 122.820 0.054 0.000 1.534 122 A HA -0.338 3.980 4.320 -0.002 0.000 0.355 122 A C 1.696 179.261 177.584 -0.032 0.000 4.590 122 A CA 3.023 55.041 52.037 -0.032 0.000 1.005 122 A CB -2.263 16.675 19.000 -0.104 0.000 0.635 122 A HN 0.801 nan 8.150 nan 0.000 0.506 123 W N 0.019 121.357 121.300 0.064 0.000 2.480 123 W HA 0.073 4.732 4.660 -0.002 0.000 0.257 123 W C 2.000 178.557 176.519 0.065 0.000 1.235 123 W CA 1.117 58.513 57.345 0.085 0.000 1.218 123 W CB -0.188 29.347 29.460 0.125 0.000 1.131 123 W HN 0.643 nan 8.180 nan 0.000 0.606 124 I N -0.138 120.569 120.570 0.228 0.000 4.018 124 I HA 0.225 4.394 4.170 -0.002 0.000 0.337 124 I C 1.292 177.456 176.117 0.079 0.000 1.327 124 I CA -0.266 61.120 61.300 0.144 0.000 1.100 124 I CB -0.400 37.679 38.000 0.131 0.000 1.025 124 I HN -0.250 nan 8.210 nan 0.000 0.396 125 R N 1.328 121.858 120.500 0.051 0.000 2.553 125 R HA 0.538 4.877 4.340 -0.002 0.000 0.263 125 R C 0.723 177.023 176.300 0.000 0.000 1.066 125 R CA 0.751 56.861 56.100 0.016 0.000 1.135 125 R CB 0.856 31.154 30.300 -0.005 0.000 1.148 125 R HN 0.242 nan 8.270 nan 0.000 0.558 126 G N 0.247 109.043 108.800 -0.006 0.000 3.206 126 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.217 126 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.217 126 G C 0.350 175.248 174.900 -0.003 0.000 1.350 126 G CA 0.175 45.268 45.100 -0.012 0.000 0.836 126 G HN 0.828 nan 8.290 nan 0.000 0.548 127 c N 0.984 119.587 118.600 0.005 0.000 2.877 127 c HA 0.517 5.086 4.570 -0.002 0.000 0.302 127 c C 1.956 176.050 174.090 0.008 0.000 1.416 127 c CA 0.444 56.777 56.329 0.007 0.000 2.113 127 c CB 0.350 42.869 42.510 0.015 0.000 2.271 127 c HN 0.581 nan 8.230 nan 0.000 0.729 128 R N -0.593 119.911 120.500 0.007 0.000 2.310 128 R HA 0.388 4.727 4.340 -0.002 0.000 0.202 128 R C 0.306 176.614 176.300 0.012 0.000 0.933 128 R CA -0.171 55.934 56.100 0.007 0.000 1.054 128 R CB -1.388 28.915 30.300 0.004 0.000 0.985 128 R HN 0.715 nan 8.270 nan 0.000 0.489 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 129 L CA 0.000 54.854 54.840 0.024 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502