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 1ext_1_A DATA FIRST_RESID 13 DATA SEQUENCE SVcPQGKYIH PQNNSIccTK cHKGTYLYND cPGPGQDTDc REcESGSFTA DATA SEQUENCE SENHLRHcLS cSKcRKEMGQ VEISScTVDR DTVcGcRKNQ YRHYWSENLF DATA SEQUENCE QcFNcSLcLN GTVHLScQEK QNTVcTcHAG FFLRENEcVS cSNcKKSLEc DATA SEQUENCE TKLcLPQIEN 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.604 174.600 0.007 0.000 1.055 13 S CA 0.000 58.201 58.200 0.002 0.000 1.107 13 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 14 V N -0.684 119.232 119.914 0.004 0.000 3.113 14 V HA 0.937 5.046 4.120 -0.019 0.000 0.316 14 V C -0.050 176.044 176.094 -0.001 0.000 1.125 14 V CA -0.752 61.553 62.300 0.008 0.000 1.026 14 V CB 1.482 33.312 31.823 0.011 0.000 1.080 14 V HN 0.930 nan 8.190 nan 0.000 0.444 15 c N 1.268 119.869 118.600 0.001 0.000 2.595 15 c HA 0.810 5.368 4.570 -0.019 0.000 0.338 15 c C -2.113 171.975 174.090 -0.002 0.000 1.219 15 c CA -0.576 55.746 56.329 -0.011 0.000 1.811 15 c CB 1.069 43.564 42.510 -0.026 0.000 2.313 15 c HN 0.928 nan 8.230 nan 0.000 0.499 16 P HA 0.295 nan 4.420 nan 0.000 0.274 16 P C -0.889 176.416 177.300 0.009 0.000 1.246 16 P CA -0.294 62.806 63.100 0.000 0.000 0.795 16 P CB 0.358 32.055 31.700 -0.004 0.000 1.006 17 Q N 0.574 120.383 119.800 0.014 0.000 2.361 17 Q HA 0.352 4.680 4.340 -0.019 0.000 0.276 17 Q C 1.148 177.163 176.000 0.026 0.000 1.022 17 Q CA 1.719 57.536 55.803 0.023 0.000 0.898 17 Q CB -0.381 28.370 28.738 0.021 0.000 1.246 17 Q HN 0.745 nan 8.270 nan 0.000 0.410 18 G N 2.755 111.579 108.800 0.039 0.000 2.194 18 G HA2 -0.213 3.736 3.960 -0.019 0.000 0.236 18 G HA3 -0.213 3.736 3.960 -0.019 0.000 0.236 18 G C -0.246 174.689 174.900 0.059 0.000 0.987 18 G CA 0.239 45.367 45.100 0.047 0.000 0.635 18 G HN 0.530 nan 8.290 nan 0.000 0.520 19 K N -0.409 120.016 120.400 0.043 0.000 2.281 19 K HA 0.697 5.006 4.320 -0.019 0.000 0.242 19 K C -0.570 176.058 176.600 0.046 0.000 0.971 19 K CA -0.919 55.375 56.287 0.011 0.000 0.834 19 K CB 1.968 34.435 32.500 -0.056 0.000 1.181 19 K HN 0.440 nan 8.250 nan 0.000 0.435 20 Y N -1.823 118.402 120.300 -0.125 0.000 2.570 20 Y HA 0.585 5.124 4.550 -0.019 0.000 0.345 20 Y C -0.583 175.234 175.900 -0.137 0.000 1.014 20 Y CA -1.424 56.568 58.100 -0.179 0.000 1.063 20 Y CB 0.651 38.827 38.460 -0.472 0.000 1.272 20 Y HN 0.356 nan 8.280 nan 0.000 0.477 21 I N 3.890 124.483 120.570 0.038 0.000 2.416 21 I HA 0.054 4.212 4.170 -0.019 0.000 0.288 21 I C 0.448 176.614 176.117 0.081 0.000 1.051 21 I CA -0.386 60.922 61.300 0.012 0.000 1.375 21 I CB 0.173 38.212 38.000 0.065 0.000 1.407 21 I HN 0.665 nan 8.210 nan 0.000 0.516 22 H N 9.742 128.756 119.070 -0.092 0.000 3.070 22 H HA 0.026 4.570 4.556 -0.019 0.000 0.313 22 H C -1.544 173.828 175.328 0.073 0.000 0.997 22 H CA -1.297 54.743 56.048 -0.012 0.000 1.438 22 H CB 1.297 31.020 29.762 -0.067 0.000 1.455 22 H HN 0.421 nan 8.280 nan 0.000 0.575 23 P HA -0.172 nan 4.420 nan 0.000 0.218 23 P C 1.246 178.678 177.300 0.221 0.000 1.148 23 P CA 1.156 64.359 63.100 0.171 0.000 0.822 23 P CB 0.467 32.221 31.700 0.091 0.000 0.784 24 Q N -1.145 118.896 119.800 0.402 0.000 2.391 24 Q HA 0.047 4.375 4.340 -0.019 0.000 0.211 24 Q C 0.164 176.211 176.000 0.079 0.000 0.908 24 Q CA 0.397 56.327 55.803 0.211 0.000 0.920 24 Q CB 0.271 29.128 28.738 0.198 0.000 1.056 24 Q HN 0.115 nan 8.270 nan 0.000 0.523 25 N N 0.392 119.125 118.700 0.056 0.000 2.581 25 N HA 0.135 4.864 4.740 -0.019 0.000 0.279 25 N C -0.704 174.807 175.510 0.003 0.000 1.124 25 N CA -0.101 52.912 53.050 -0.062 0.000 0.833 25 N CB 0.379 38.722 38.487 -0.240 0.000 1.338 25 N HN 0.064 nan 8.380 nan 0.000 0.533 26 N N 0.242 118.958 118.700 0.025 0.000 2.609 26 N HA -0.113 4.615 4.740 -0.019 0.000 0.190 26 N C 0.762 176.274 175.510 0.003 0.000 1.157 26 N CA 0.676 53.744 53.050 0.030 0.000 0.918 26 N CB 0.270 38.777 38.487 0.033 0.000 0.978 26 N HN 0.525 nan 8.380 nan 0.000 0.448 27 S N -0.117 115.572 115.700 -0.019 0.000 2.575 27 S HA 0.195 4.654 4.470 -0.019 0.000 0.215 27 S C 0.525 175.100 174.600 -0.041 0.000 0.966 27 S CA -0.260 57.923 58.200 -0.028 0.000 0.911 27 S CB 0.108 63.288 63.200 -0.033 0.000 0.780 27 S HN 0.109 nan 8.310 nan 0.000 0.514 28 I N 1.617 122.160 120.570 -0.045 0.000 2.377 28 I HA 0.367 4.525 4.170 -0.019 0.000 0.293 28 I C -0.682 175.395 176.117 -0.067 0.000 0.987 28 I CA -0.887 60.379 61.300 -0.057 0.000 1.185 28 I CB 1.616 39.567 38.000 -0.081 0.000 1.341 28 I HN 0.146 nan 8.210 nan 0.000 0.455 29 c N 5.239 123.776 118.600 -0.106 0.000 2.322 29 c HA 0.562 5.121 4.570 -0.019 0.000 0.324 29 c C 0.069 174.008 174.090 -0.252 0.000 1.284 29 c CA -0.679 55.543 56.329 -0.179 0.000 1.606 29 c CB 0.316 42.757 42.510 -0.116 0.000 2.251 29 c HN 0.771 nan 8.230 nan 0.000 0.502 30 c N 2.235 120.528 118.600 -0.512 0.000 2.493 30 c HA 0.668 5.226 4.570 -0.019 0.000 0.326 30 c C 0.651 174.508 174.090 -0.389 0.000 1.200 30 c CA -0.346 55.676 56.329 -0.512 0.000 1.739 30 c CB 1.321 43.351 42.510 -0.801 0.000 2.300 30 c HN 0.895 nan 8.230 nan 0.000 0.500 31 T N 2.558 117.035 114.554 -0.129 0.000 2.907 31 T HA 0.183 4.522 4.350 -0.019 0.000 0.298 31 T C 0.217 175.004 174.700 0.145 0.000 1.017 31 T CA -0.061 62.043 62.100 0.007 0.000 1.118 31 T CB 0.353 69.233 68.868 0.020 0.000 0.948 31 T HN 0.532 nan 8.240 nan 0.000 0.531 32 K N 0.998 121.515 120.400 0.196 0.000 2.219 32 K HA 0.284 4.592 4.320 -0.019 0.000 0.258 32 K C -0.055 176.638 176.600 0.154 0.000 1.008 32 K CA -0.635 55.788 56.287 0.228 0.000 0.928 32 K CB 0.422 33.024 32.500 0.171 0.000 0.983 32 K HN 0.568 nan 8.250 nan 0.000 0.484 33 c N 2.029 120.710 118.600 0.136 0.000 2.605 33 c HA 0.074 4.632 4.570 -0.019 0.000 0.404 33 c C 0.792 174.954 174.090 0.120 0.000 1.284 33 c CA -0.668 55.730 56.329 0.116 0.000 2.199 33 c CB -0.563 41.997 42.510 0.084 0.000 2.647 33 c HN 0.670 nan 8.230 nan 0.000 0.604 34 H N 3.114 122.211 119.070 0.046 0.000 2.707 34 H HA 0.133 4.678 4.556 -0.019 0.000 0.359 34 H C 0.182 175.541 175.328 0.052 0.000 1.113 34 H CA 0.273 56.348 56.048 0.045 0.000 1.422 34 H CB 0.707 30.491 29.762 0.036 0.000 1.443 34 H HN 0.701 nan 8.280 nan 0.000 0.591 35 K N 1.768 122.019 120.400 -0.248 0.000 2.485 35 K HA 0.179 4.487 4.320 -0.019 0.000 0.277 35 K C 0.794 177.503 176.600 0.183 0.000 0.990 35 K CA 0.335 56.601 56.287 -0.035 0.000 0.994 35 K CB 0.442 32.877 32.500 -0.108 0.000 0.906 35 K HN 0.792 nan 8.250 nan 0.000 0.488 36 G N 0.984 109.883 108.800 0.164 0.000 2.213 36 G HA2 -0.264 3.685 3.960 -0.019 0.000 0.226 36 G HA3 -0.264 3.685 3.960 -0.019 0.000 0.226 36 G C 0.119 175.122 174.900 0.171 0.000 0.992 36 G CA 0.268 45.477 45.100 0.183 0.000 0.632 36 G HN 1.159 nan 8.290 nan 0.000 0.511 37 T N -1.621 113.034 114.554 0.169 0.000 2.887 37 T HA 0.799 5.137 4.350 -0.019 0.000 0.292 37 T C -0.515 174.301 174.700 0.194 0.000 1.087 37 T CA -0.164 62.033 62.100 0.162 0.000 1.009 37 T CB 2.646 71.566 68.868 0.087 0.000 1.203 37 T HN 1.598 nan 8.240 nan 0.000 0.518 38 Y N -0.065 120.255 120.300 0.033 0.000 2.634 38 Y HA 0.791 5.330 4.550 -0.019 0.000 0.340 38 Y C -1.040 174.882 175.900 0.038 0.000 1.058 38 Y CA -2.195 55.910 58.100 0.009 0.000 1.081 38 Y CB 0.748 39.198 38.460 -0.016 0.000 1.295 38 Y HN 0.711 nan 8.280 nan 0.000 0.487 39 L N 3.258 124.472 121.223 -0.015 0.000 2.456 39 L HA 0.131 4.459 4.340 -0.019 0.000 0.277 39 L C 0.296 177.069 176.870 -0.162 0.000 1.124 39 L CA 0.346 55.143 54.840 -0.072 0.000 0.880 39 L CB -0.302 41.761 42.059 0.006 0.000 1.192 39 L HN 0.857 nan 8.230 nan 0.000 0.463 40 Y N 4.909 124.996 120.300 -0.356 0.000 2.269 40 Y HA 0.207 4.746 4.550 -0.019 0.000 0.294 40 Y C 0.463 176.299 175.900 -0.107 0.000 1.120 40 Y CA 0.593 58.520 58.100 -0.287 0.000 1.159 40 Y CB 0.483 38.775 38.460 -0.280 0.000 1.024 40 Y HN 0.661 nan 8.280 nan 0.000 0.532 41 N N 0.484 119.171 118.700 -0.022 0.000 2.446 41 N HA 0.078 4.807 4.740 -0.019 0.000 0.272 41 N C -2.002 173.526 175.510 0.031 0.000 1.127 41 N CA -0.575 52.450 53.050 -0.042 0.000 0.896 41 N CB 1.595 40.063 38.487 -0.032 0.000 1.658 41 N HN 0.083 nan 8.380 nan 0.000 0.483 42 D N 0.581 120.991 120.400 0.016 0.000 2.361 42 D HA 0.073 4.701 4.640 -0.019 0.000 0.239 42 D C 0.833 177.175 176.300 0.070 0.000 1.200 42 D CA 0.162 54.175 54.000 0.021 0.000 0.915 42 D CB 1.103 41.737 40.800 -0.277 0.000 1.170 42 D HN 0.581 nan 8.370 nan 0.000 0.444 43 c N 0.877 119.513 118.600 0.062 0.000 2.676 43 c HA 0.209 4.767 4.570 -0.019 0.000 0.416 43 c C -0.948 173.232 174.090 0.150 0.000 1.299 43 c CA -1.099 55.273 56.329 0.071 0.000 2.048 43 c CB 0.663 43.175 42.510 0.004 0.000 2.713 43 c HN 0.488 nan 8.230 nan 0.000 0.624 44 P HA 0.291 nan 4.420 nan 0.000 0.251 44 P C 0.550 177.845 177.300 -0.009 0.000 1.223 44 P CA 1.132 64.267 63.100 0.058 0.000 0.796 44 P CB 0.344 32.066 31.700 0.036 0.000 1.068 45 G N -0.168 108.628 108.800 -0.006 0.000 2.451 45 G HA2 0.387 4.336 3.960 -0.019 0.000 0.292 45 G HA3 0.387 4.336 3.960 -0.019 0.000 0.292 45 G C -3.518 171.362 174.900 -0.034 0.000 1.427 45 G CA -0.943 44.135 45.100 -0.038 0.000 0.792 45 G HN -0.325 nan 8.290 nan 0.000 0.498 46 P HA 0.345 nan 4.420 nan 0.000 0.268 46 P C 0.973 178.255 177.300 -0.030 0.000 1.204 46 P CA 1.783 64.859 63.100 -0.040 0.000 0.768 46 P CB 0.999 32.676 31.700 -0.039 0.000 0.842 47 G N 1.332 110.115 108.800 -0.030 0.000 2.153 47 G HA2 -0.252 3.696 3.960 -0.019 0.000 0.252 47 G HA3 -0.252 3.696 3.960 -0.019 0.000 0.252 47 G C -0.124 174.766 174.900 -0.016 0.000 0.994 47 G CA -0.171 44.916 45.100 -0.021 0.000 0.698 47 G HN 0.601 nan 8.290 nan 0.000 0.521 48 Q N -0.157 119.633 119.800 -0.016 0.000 2.377 48 Q HA 0.465 4.793 4.340 -0.019 0.000 0.271 48 Q C -0.981 175.017 176.000 -0.003 0.000 1.077 48 Q CA -1.120 54.679 55.803 -0.007 0.000 0.820 48 Q CB 1.476 30.212 28.738 -0.002 0.000 1.347 48 Q HN 0.206 nan 8.270 nan 0.000 0.444 49 D N 1.464 121.868 120.400 0.005 0.000 2.423 49 D HA 0.080 4.709 4.640 -0.019 0.000 0.238 49 D C -0.539 175.776 176.300 0.025 0.000 1.142 49 D CA 0.644 54.651 54.000 0.013 0.000 0.884 49 D CB 0.794 41.602 40.800 0.013 0.000 1.199 49 D HN 0.244 nan 8.370 nan 0.000 0.438 50 T N 2.252 116.827 114.554 0.036 0.000 2.799 50 T HA 0.215 4.554 4.350 -0.019 0.000 0.286 50 T C -0.428 174.307 174.700 0.058 0.000 0.973 50 T CA -0.684 61.455 62.100 0.064 0.000 1.035 50 T CB 0.687 69.621 68.868 0.111 0.000 0.932 50 T HN 0.117 nan 8.240 nan 0.000 0.469 51 D N 2.279 122.719 120.400 0.067 0.000 2.313 51 D HA 0.335 4.964 4.640 -0.019 0.000 0.239 51 D C -0.522 175.794 176.300 0.026 0.000 1.142 51 D CA -0.237 53.797 54.000 0.057 0.000 0.847 51 D CB 0.590 41.463 40.800 0.121 0.000 1.082 51 D HN 0.477 nan 8.370 nan 0.000 0.480 52 c N 3.278 121.857 118.600 -0.034 0.000 2.319 52 c HA 0.530 5.088 4.570 -0.019 0.000 0.323 52 c C 0.569 174.552 174.090 -0.179 0.000 1.277 52 c CA -1.032 55.237 56.329 -0.101 0.000 1.517 52 c CB 0.781 43.277 42.510 -0.023 0.000 2.206 52 c HN 0.501 nan 8.230 nan 0.000 0.486 53 R N 1.974 122.262 120.500 -0.352 0.000 2.474 53 R HA 0.376 4.704 4.340 -0.019 0.000 0.295 53 R C 0.006 176.258 176.300 -0.080 0.000 0.980 53 R CA -0.282 55.638 56.100 -0.300 0.000 0.934 53 R CB 0.906 30.956 30.300 -0.417 0.000 1.101 53 R HN 0.898 nan 8.270 nan 0.000 0.469 54 E N 2.816 123.030 120.200 0.024 0.000 2.392 54 E HA 0.010 4.349 4.350 -0.019 0.000 0.264 54 E C -0.692 176.042 176.600 0.223 0.000 1.024 54 E CA -0.482 55.986 56.400 0.113 0.000 0.903 54 E CB 0.594 30.332 29.700 0.063 0.000 0.963 54 E HN 0.562 nan 8.360 nan 0.000 0.432 55 c N 4.465 123.197 118.600 0.219 0.000 2.657 55 c HA 0.044 4.603 4.570 -0.019 0.000 0.420 55 c C 0.576 174.733 174.090 0.111 0.000 1.323 55 c CA -0.225 56.207 56.329 0.170 0.000 1.894 55 c CB -0.623 41.962 42.510 0.125 0.000 2.681 55 c HN 0.737 nan 8.230 nan 0.000 0.613 56 E N 1.395 121.637 120.200 0.070 0.000 2.371 56 E HA 0.247 4.585 4.350 -0.019 0.000 0.257 56 E C 0.273 176.903 176.600 0.050 0.000 1.134 56 E CA -0.151 56.282 56.400 0.055 0.000 0.919 56 E CB 0.601 30.322 29.700 0.035 0.000 1.025 56 E HN 0.837 nan 8.360 nan 0.000 0.438 57 S N 0.336 116.063 115.700 0.044 0.000 2.558 57 S HA 0.263 4.721 4.470 -0.019 0.000 0.288 57 S C 1.082 175.708 174.600 0.042 0.000 1.318 57 S CA -0.088 58.138 58.200 0.044 0.000 1.056 57 S CB 0.724 63.943 63.200 0.033 0.000 0.853 57 S HN 0.909 nan 8.310 nan 0.000 0.505 58 G N 1.215 110.047 108.800 0.054 0.000 2.175 58 G HA2 -0.190 3.758 3.960 -0.019 0.000 0.244 58 G HA3 -0.190 3.758 3.960 -0.019 0.000 0.244 58 G C 0.123 175.077 174.900 0.090 0.000 0.982 58 G CA 0.290 45.424 45.100 0.057 0.000 0.641 58 G HN 2.000 nan 8.290 nan 0.000 0.527 59 S N -0.589 115.175 115.700 0.107 0.000 2.627 59 S HA 0.963 5.422 4.470 -0.019 0.000 0.283 59 S C -0.655 174.075 174.600 0.217 0.000 1.127 59 S CA -0.148 58.125 58.200 0.121 0.000 0.863 59 S CB 2.940 66.134 63.200 -0.009 0.000 1.121 59 S HN 1.836 nan 8.310 nan 0.000 0.479 60 F N -1.720 118.233 119.950 0.006 0.000 2.779 60 F HA 0.865 5.381 4.527 -0.018 0.000 0.316 60 F C -1.355 174.462 175.800 0.028 0.000 1.164 60 F CA -0.393 57.622 58.000 0.025 0.000 0.924 60 F CB 1.252 40.265 39.000 0.021 0.000 1.348 60 F HN 0.906 nan 8.300 nan 0.000 0.467 61 T N -1.423 113.121 114.554 -0.017 0.000 3.143 61 T HA 0.674 5.012 4.350 -0.019 0.000 0.312 61 T C -0.251 174.553 174.700 0.174 0.000 0.986 61 T CA -0.089 61.966 62.100 -0.075 0.000 1.024 61 T CB 1.119 69.968 68.868 -0.031 0.000 1.030 61 T HN 1.417 nan 8.240 nan 0.000 0.448 62 A N 2.621 125.576 122.820 0.224 0.000 2.238 62 A HA 0.582 4.890 4.320 -0.019 0.000 0.210 62 A C 1.127 178.755 177.584 0.073 0.000 1.179 62 A CA 0.430 52.586 52.037 0.198 0.000 0.827 62 A CB -0.296 18.851 19.000 0.245 0.000 0.856 62 A HN 1.334 nan 8.150 nan 0.000 0.488 63 S N -1.151 114.567 115.700 0.031 0.000 2.661 63 S HA 0.589 5.047 4.470 -0.019 0.000 0.285 63 S C -1.008 173.570 174.600 -0.037 0.000 1.138 63 S CA -0.895 57.296 58.200 -0.014 0.000 0.855 63 S CB 0.951 64.152 63.200 0.001 0.000 1.136 63 S HN 0.053 nan 8.310 nan 0.000 0.484 64 E N 1.328 121.493 120.200 -0.059 0.000 2.452 64 E HA 0.419 4.757 4.350 -0.019 0.000 0.261 64 E C 0.192 176.798 176.600 0.011 0.000 0.987 64 E CA 0.714 57.092 56.400 -0.036 0.000 0.926 64 E CB 0.202 29.888 29.700 -0.023 0.000 0.934 64 E HN 0.766 nan 8.360 nan 0.000 0.452 65 N N -0.192 118.528 118.700 0.034 0.000 3.378 65 N HA 0.391 5.119 4.740 -0.019 0.000 0.294 65 N C -1.212 174.332 175.510 0.056 0.000 1.544 65 N CA -0.791 52.276 53.050 0.028 0.000 0.872 65 N CB 0.664 39.133 38.487 -0.029 0.000 1.670 65 N HN 0.504 nan 8.380 nan 0.000 0.551 66 H N -1.790 117.162 119.070 -0.196 0.000 3.237 66 H HA 0.448 4.993 4.556 -0.019 0.000 0.224 66 H C -1.286 173.919 175.328 -0.205 0.000 1.370 66 H CA -0.737 55.130 56.048 -0.303 0.000 1.112 66 H CB -0.445 28.817 29.762 -0.833 0.000 2.482 66 H HN 0.285 nan 8.280 nan 0.000 0.561 67 L N 1.308 122.434 121.223 -0.162 0.000 2.371 67 L HA 0.376 4.704 4.340 -0.019 0.000 0.272 67 L C 1.272 178.152 176.870 0.015 0.000 1.124 67 L CA -0.660 54.107 54.840 -0.121 0.000 0.816 67 L CB 1.149 43.156 42.059 -0.087 0.000 1.129 67 L HN 0.476 nan 8.230 nan 0.000 0.448 68 R N 0.809 121.298 120.500 -0.018 0.000 2.307 68 R HA 0.067 4.395 4.340 -0.019 0.000 0.199 68 R C -0.469 175.624 176.300 -0.344 0.000 1.000 68 R CA 0.404 56.448 56.100 -0.094 0.000 1.023 68 R CB -0.145 30.034 30.300 -0.202 0.000 0.908 68 R HN 0.613 nan 8.270 nan 0.000 0.473 69 H N -2.485 116.535 119.070 -0.083 0.000 2.996 69 H HA 0.248 4.793 4.556 -0.019 0.000 0.368 69 H C -0.752 174.380 175.328 -0.326 0.000 1.185 69 H CA -0.807 55.036 56.048 -0.341 0.000 1.160 69 H CB 1.133 30.755 29.762 -0.234 0.000 1.820 69 H HN -0.085 nan 8.280 nan 0.000 0.547 70 c N 1.794 120.201 118.600 -0.322 0.000 2.443 70 c HA 0.372 4.931 4.570 -0.019 0.000 0.369 70 c C 0.048 173.978 174.090 -0.266 0.000 1.241 70 c CA -0.598 55.580 56.329 -0.251 0.000 2.413 70 c CB -0.253 42.132 42.510 -0.208 0.000 2.451 70 c HN 0.469 nan 8.230 nan 0.000 0.595 71 L N 2.540 123.493 121.223 -0.449 0.000 2.349 71 L HA 0.274 4.603 4.340 -0.019 0.000 0.275 71 L C 0.838 177.580 176.870 -0.213 0.000 1.115 71 L CA 0.735 55.324 54.840 -0.419 0.000 0.820 71 L CB 0.536 42.179 42.059 -0.692 0.000 1.135 71 L HN 0.813 nan 8.230 nan 0.000 0.445 72 S N 0.785 116.452 115.700 -0.054 0.000 2.549 72 S HA 0.246 4.705 4.470 -0.019 0.000 0.279 72 S C 0.131 174.853 174.600 0.204 0.000 1.321 72 S CA -1.064 57.168 58.200 0.054 0.000 1.054 72 S CB 0.315 63.521 63.200 0.011 0.000 0.899 72 S HN 0.599 nan 8.310 nan 0.000 0.497 73 c N 3.656 122.397 118.600 0.236 0.000 2.634 73 c HA 0.224 4.783 4.570 -0.019 0.000 0.417 73 c C 1.401 175.556 174.090 0.109 0.000 1.334 73 c CA -0.393 56.060 56.329 0.207 0.000 1.829 73 c CB -0.808 41.761 42.510 0.099 0.000 2.665 73 c HN 0.942 nan 8.230 nan 0.000 0.614 74 S N 2.278 118.021 115.700 0.071 0.000 2.576 74 S HA 0.206 4.664 4.470 -0.019 0.000 0.276 74 S C -0.011 174.592 174.600 0.005 0.000 1.339 74 S CA -0.203 58.020 58.200 0.038 0.000 1.039 74 S CB 0.391 63.605 63.200 0.023 0.000 0.902 74 S HN 0.615 nan 8.310 nan 0.000 0.516 75 K N 1.040 121.437 120.400 -0.004 0.000 2.221 75 K HA 0.429 4.738 4.320 -0.019 0.000 0.258 75 K C -0.883 175.691 176.600 -0.042 0.000 0.944 75 K CA -0.615 55.659 56.287 -0.022 0.000 0.823 75 K CB 1.281 33.768 32.500 -0.022 0.000 1.113 75 K HN 0.557 nan 8.250 nan 0.000 0.431 76 c N 1.804 120.372 118.600 -0.053 0.000 2.534 76 c HA 0.299 4.857 4.570 -0.019 0.000 0.385 76 c C 0.610 174.634 174.090 -0.110 0.000 1.264 76 c CA -0.847 55.430 56.329 -0.087 0.000 2.342 76 c CB -0.129 42.338 42.510 -0.072 0.000 2.564 76 c HN 0.670 nan 8.230 nan 0.000 0.603 77 R N 2.231 122.630 120.500 -0.168 0.000 2.248 77 R HA 0.104 4.433 4.340 -0.019 0.000 0.337 77 R C 0.757 176.966 176.300 -0.151 0.000 1.106 77 R CA -0.341 55.663 56.100 -0.159 0.000 0.959 77 R CB 0.608 30.791 30.300 -0.195 0.000 1.075 77 R HN 0.645 nan 8.270 nan 0.000 0.480 78 K N 2.336 122.671 120.400 -0.108 0.000 2.147 78 K HA -0.153 4.156 4.320 -0.019 0.000 0.205 78 K C 1.184 177.724 176.600 -0.101 0.000 1.049 78 K CA 1.519 57.749 56.287 -0.095 0.000 0.936 78 K CB 0.300 32.758 32.500 -0.069 0.000 0.722 78 K HN 0.476 nan 8.250 nan 0.000 0.446 79 E N 0.216 120.356 120.200 -0.099 0.000 2.204 79 E HA -0.047 4.292 4.350 -0.019 0.000 0.195 79 E C 1.421 177.953 176.600 -0.115 0.000 0.990 79 E CA 0.758 57.102 56.400 -0.094 0.000 0.821 79 E CB -0.073 29.577 29.700 -0.084 0.000 0.750 79 E HN 0.116 nan 8.360 nan 0.000 0.477 80 M N -0.679 118.833 119.600 -0.146 0.000 2.494 80 M HA 0.249 4.718 4.480 -0.019 0.000 0.232 80 M C 0.945 177.109 176.300 -0.227 0.000 1.137 80 M CA 0.648 55.841 55.300 -0.178 0.000 1.012 80 M CB -0.106 32.360 32.600 -0.223 0.000 1.567 80 M HN 0.287 nan 8.290 nan 0.000 0.486 81 G N 1.268 109.957 108.800 -0.183 0.000 2.143 81 G HA2 -0.251 3.697 3.960 -0.019 0.000 0.248 81 G HA3 -0.251 3.697 3.960 -0.019 0.000 0.248 81 G C 0.079 174.896 174.900 -0.138 0.000 0.991 81 G CA 0.065 45.066 45.100 -0.166 0.000 0.689 81 G HN 0.512 nan 8.290 nan 0.000 0.522 82 Q N -0.372 119.333 119.800 -0.159 0.000 2.340 82 Q HA 0.542 4.870 4.340 -0.019 0.000 0.249 82 Q C 0.573 176.531 176.000 -0.070 0.000 0.957 82 Q CA 0.162 55.892 55.803 -0.122 0.000 0.882 82 Q CB 2.078 30.681 28.738 -0.225 0.000 1.235 82 Q HN 0.870 nan 8.270 nan 0.000 0.439 83 V N -1.453 118.446 119.914 -0.024 0.000 2.960 83 V HA 0.472 4.580 4.120 -0.019 0.000 0.315 83 V C -0.651 175.441 176.094 -0.003 0.000 1.087 83 V CA -1.100 61.189 62.300 -0.018 0.000 0.982 83 V CB 1.925 33.742 31.823 -0.010 0.000 1.039 83 V HN 0.824 nan 8.190 nan 0.000 0.437 84 E N 1.853 122.046 120.200 -0.011 0.000 2.152 84 E HA 0.293 4.631 4.350 -0.019 0.000 0.285 84 E C 0.303 176.901 176.600 -0.004 0.000 1.043 84 E CA -0.649 55.745 56.400 -0.009 0.000 0.839 84 E CB 1.109 30.798 29.700 -0.018 0.000 1.069 84 E HN 0.677 nan 8.360 nan 0.000 0.399 85 I N 2.184 122.755 120.570 0.002 0.000 2.277 85 I HA -0.050 4.108 4.170 -0.019 0.000 0.243 85 I C 0.536 176.647 176.117 -0.010 0.000 1.094 85 I CA 0.886 62.186 61.300 -0.000 0.000 1.393 85 I CB -0.640 37.363 38.000 0.006 0.000 1.078 85 I HN 0.271 nan 8.210 nan 0.000 0.417 86 S N 0.577 116.265 115.700 -0.019 0.000 2.536 86 S HA 0.445 4.904 4.470 -0.019 0.000 0.287 86 S C 0.011 174.588 174.600 -0.038 0.000 1.101 86 S CA -0.783 57.400 58.200 -0.028 0.000 0.950 86 S CB 2.425 65.603 63.200 -0.037 0.000 1.056 86 S HN 0.320 nan 8.310 nan 0.000 0.481 87 S N 0.297 115.976 115.700 -0.035 0.000 2.617 87 S HA 0.461 4.919 4.470 -0.019 0.000 0.269 87 S C 0.320 174.886 174.600 -0.058 0.000 1.292 87 S CA -0.737 57.441 58.200 -0.037 0.000 1.010 87 S CB 0.705 63.892 63.200 -0.022 0.000 0.944 87 S HN 0.812 nan 8.310 nan 0.000 0.536 88 c N 3.225 121.788 118.600 -0.062 0.000 2.593 88 c HA 0.695 5.253 4.570 -0.019 0.000 0.409 88 c C 0.982 175.050 174.090 -0.035 0.000 1.304 88 c CA 0.379 56.654 56.329 -0.090 0.000 2.007 88 c CB -0.829 41.641 42.510 -0.067 0.000 2.614 88 c HN 1.085 nan 8.230 nan 0.000 0.585 89 T N 1.840 116.375 114.554 -0.033 0.000 2.858 89 T HA 0.411 4.749 4.350 -0.019 0.000 0.285 89 T C 1.095 175.851 174.700 0.094 0.000 1.052 89 T CA -0.005 62.110 62.100 0.026 0.000 1.009 89 T CB 0.888 69.767 68.868 0.019 0.000 1.241 89 T HN 1.228 nan 8.240 nan 0.000 0.542 90 V N -0.735 119.247 119.914 0.114 0.000 2.568 90 V HA -0.008 4.100 4.120 -0.019 0.000 0.253 90 V C 1.088 177.317 176.094 0.226 0.000 1.072 90 V CA 2.061 64.460 62.300 0.165 0.000 1.084 90 V CB -1.320 30.580 31.823 0.128 0.000 0.676 90 V HN 0.986 nan 8.190 nan 0.000 0.469 91 D N -0.923 119.586 120.400 0.183 0.000 2.563 91 D HA 0.225 4.853 4.640 -0.019 0.000 0.237 91 D C 0.539 176.923 176.300 0.139 0.000 1.282 91 D CA -0.197 53.925 54.000 0.203 0.000 0.816 91 D CB -0.031 40.858 40.800 0.148 0.000 1.066 91 D HN 0.559 nan 8.370 nan 0.000 0.501 92 R N 0.678 121.189 120.500 0.019 0.000 2.512 92 R HA 0.261 4.589 4.340 -0.019 0.000 0.291 92 R C -1.533 174.471 176.300 -0.493 0.000 1.097 92 R CA -0.530 55.467 56.100 -0.171 0.000 0.940 92 R CB 1.383 31.631 30.300 -0.085 0.000 1.198 92 R HN -0.097 nan 8.270 nan 0.000 0.429 93 D N 1.633 121.487 120.400 -0.910 0.000 2.360 93 D HA 0.092 4.721 4.640 -0.019 0.000 0.242 93 D C -0.362 175.679 176.300 -0.432 0.000 1.184 93 D CA 0.387 53.730 54.000 -1.095 0.000 0.930 93 D CB 1.217 41.341 40.800 -1.125 0.000 1.161 93 D HN 0.396 nan 8.370 nan 0.000 0.447 94 T N 0.748 115.130 114.554 -0.287 0.000 2.932 94 T HA 0.274 4.613 4.350 -0.019 0.000 0.312 94 T C -0.168 174.472 174.700 -0.101 0.000 1.071 94 T CA -0.373 61.644 62.100 -0.139 0.000 1.128 94 T CB 0.644 69.464 68.868 -0.080 0.000 0.984 94 T HN 0.113 nan 8.240 nan 0.000 0.549 95 V N 2.711 122.590 119.914 -0.059 0.000 2.409 95 V HA 0.307 4.415 4.120 -0.019 0.000 0.291 95 V C 0.062 176.163 176.094 0.012 0.000 1.020 95 V CA -0.846 61.440 62.300 -0.022 0.000 0.848 95 V CB 1.151 32.960 31.823 -0.023 0.000 0.990 95 V HN 1.069 nan 8.190 nan 0.000 0.430 96 c N 4.038 122.672 118.600 0.056 0.000 2.376 96 c HA 1.021 5.579 4.570 -0.019 0.000 0.335 96 c C 1.001 175.214 174.090 0.204 0.000 1.229 96 c CA 0.084 56.472 56.329 0.098 0.000 1.867 96 c CB 0.602 43.161 42.510 0.081 0.000 2.319 96 c HN 1.148 nan 8.230 nan 0.000 0.515 97 G N 0.610 109.528 108.800 0.198 0.000 2.588 97 G HA2 0.634 4.583 3.960 -0.019 0.000 0.281 97 G HA3 0.634 4.583 3.960 -0.019 0.000 0.281 97 G C -1.363 173.648 174.900 0.184 0.000 1.223 97 G CA -0.152 45.077 45.100 0.215 0.000 0.871 97 G HN 0.754 nan 8.290 nan 0.000 0.492 98 c N -0.629 118.026 118.600 0.092 0.000 3.161 98 c HA 0.849 5.407 4.570 -0.019 0.000 0.330 98 c C 0.078 174.181 174.090 0.022 0.000 1.396 98 c CA -1.064 55.297 56.329 0.053 0.000 1.536 98 c CB 1.671 44.203 42.510 0.036 0.000 1.978 98 c HN 0.698 nan 8.230 nan 0.000 0.454 99 R N 1.108 121.614 120.500 0.010 0.000 2.707 99 R HA 0.128 4.457 4.340 -0.019 0.000 0.270 99 R C 1.341 177.651 176.300 0.016 0.000 1.083 99 R CA -0.209 55.897 56.100 0.010 0.000 1.182 99 R CB 0.170 30.473 30.300 0.006 0.000 1.084 99 R HN 0.844 nan 8.270 nan 0.000 0.528 100 K N 1.265 121.674 120.400 0.015 0.000 2.089 100 K HA -0.177 4.132 4.320 -0.019 0.000 0.210 100 K C 0.386 177.003 176.600 0.030 0.000 1.048 100 K CA 1.747 58.045 56.287 0.018 0.000 0.926 100 K CB 0.095 32.602 32.500 0.012 0.000 0.714 100 K HN 0.363 nan 8.250 nan 0.000 0.448 101 N N 1.336 120.056 118.700 0.034 0.000 2.327 101 N HA 0.050 4.778 4.740 -0.019 0.000 0.231 101 N C -0.627 174.932 175.510 0.082 0.000 1.130 101 N CA 0.249 53.329 53.050 0.051 0.000 0.845 101 N CB 0.848 39.358 38.487 0.038 0.000 1.073 101 N HN 0.368 nan 8.380 nan 0.000 0.496 102 Q N 0.035 119.883 119.800 0.079 0.000 2.359 102 Q HA 0.416 4.744 4.340 -0.019 0.000 0.275 102 Q C -0.986 175.099 176.000 0.142 0.000 1.082 102 Q CA -0.976 54.880 55.803 0.088 0.000 0.849 102 Q CB 2.118 30.862 28.738 0.009 0.000 1.377 102 Q HN 0.290 nan 8.270 nan 0.000 0.452 103 Y N -2.227 118.127 120.300 0.089 0.000 2.633 103 Y HA 0.716 5.253 4.550 -0.022 0.000 0.339 103 Y C -0.949 175.020 175.900 0.116 0.000 1.045 103 Y CA -1.374 56.772 58.100 0.078 0.000 1.098 103 Y CB 1.227 39.732 38.460 0.075 0.000 1.296 103 Y HN 0.362 nan 8.280 nan 0.000 0.494 104 R N 0.884 121.479 120.500 0.158 0.000 2.460 104 R HA 0.300 4.628 4.340 -0.019 0.000 0.303 104 R C -1.660 174.760 176.300 0.201 0.000 0.968 104 R CA -1.020 55.100 56.100 0.033 0.000 0.889 104 R CB 1.095 31.262 30.300 -0.223 0.000 1.123 104 R HN 0.815 nan 8.270 nan 0.000 0.455 105 H N 2.361 121.451 119.070 0.033 0.000 2.685 105 H HA 0.228 4.772 4.556 -0.020 0.000 0.307 105 H C -1.267 173.902 175.328 -0.266 0.000 1.017 105 H CA -0.621 55.412 56.048 -0.024 0.000 1.237 105 H CB 0.283 30.006 29.762 -0.064 0.000 1.409 105 H HN 0.434 nan 8.280 nan 0.000 0.488 106 Y N 4.319 124.250 120.300 -0.614 0.000 2.436 106 Y HA 0.015 4.552 4.550 -0.021 0.000 0.343 106 Y C 0.377 175.983 175.900 -0.489 0.000 1.008 106 Y CA 0.081 57.967 58.100 -0.357 0.000 1.241 106 Y CB 0.426 38.792 38.460 -0.157 0.000 1.153 106 Y HN 0.797 nan 8.280 nan 0.000 0.521 107 W N 1.278 122.615 121.300 0.062 0.000 2.678 107 W HA 0.030 4.679 4.660 -0.018 0.000 0.256 107 W C 0.455 177.034 176.519 0.100 0.000 1.280 107 W CA 0.694 58.100 57.345 0.101 0.000 1.345 107 W CB 0.306 29.835 29.460 0.115 0.000 1.118 107 W HN 0.507 nan 8.180 nan 0.000 0.629 108 S N -2.436 113.448 115.700 0.306 0.000 2.672 108 S HA 0.162 4.620 4.470 -0.019 0.000 0.271 108 S C 0.493 175.239 174.600 0.243 0.000 1.171 108 S CA -0.713 57.624 58.200 0.229 0.000 0.817 108 S CB 1.636 64.954 63.200 0.198 0.000 1.150 108 S HN 0.093 nan 8.310 nan 0.000 0.478 109 E N 1.216 121.510 120.200 0.158 0.000 2.114 109 E HA -0.266 4.072 4.350 -0.019 0.000 0.199 109 E C 1.064 177.801 176.600 0.228 0.000 1.008 109 E CA 2.119 58.589 56.400 0.117 0.000 0.810 109 E CB -0.334 29.404 29.700 0.063 0.000 0.739 109 E HN 0.765 nan 8.360 nan 0.000 0.456 110 N N -0.934 117.925 118.700 0.265 0.000 2.197 110 N HA 0.103 4.832 4.740 -0.019 0.000 0.228 110 N C -0.596 175.088 175.510 0.290 0.000 1.212 110 N CA -0.396 52.846 53.050 0.319 0.000 0.883 110 N CB 0.595 39.197 38.487 0.191 0.000 1.107 110 N HN -0.060 nan 8.380 nan 0.000 0.519 111 L N 1.707 123.090 121.223 0.267 0.000 2.316 111 L HA 0.590 4.919 4.340 -0.019 0.000 0.280 111 L C -1.390 175.500 176.870 0.033 0.000 1.006 111 L CA -1.065 53.839 54.840 0.108 0.000 0.836 111 L CB 0.455 42.600 42.059 0.143 0.000 1.221 111 L HN 0.219 nan 8.230 nan 0.000 0.418 112 F N 2.250 122.022 119.950 -0.298 0.000 2.577 112 F HA 0.773 5.289 4.527 -0.019 0.000 0.318 112 F C -0.649 174.990 175.800 -0.268 0.000 1.065 112 F CA -0.821 56.839 58.000 -0.567 0.000 0.929 112 F CB 1.389 39.635 39.000 -1.256 0.000 1.237 112 F HN 0.586 nan 8.300 nan 0.000 0.468 113 Q N 1.900 121.650 119.800 -0.084 0.000 2.365 113 Q HA 0.560 4.888 4.340 -0.019 0.000 0.269 113 Q C -1.663 174.189 176.000 -0.247 0.000 1.061 113 Q CA -0.788 54.909 55.803 -0.176 0.000 0.816 113 Q CB 2.007 30.711 28.738 -0.057 0.000 1.325 113 Q HN 1.019 nan 8.270 nan 0.000 0.446 114 c N 3.890 122.300 118.600 -0.317 0.000 2.435 114 c HA 0.578 5.137 4.570 -0.019 0.000 0.375 114 c C -0.727 173.041 174.090 -0.536 0.000 1.281 114 c CA -0.363 55.802 56.329 -0.273 0.000 1.963 114 c CB -1.048 41.385 42.510 -0.129 0.000 2.490 114 c HN 0.650 nan 8.230 nan 0.000 0.557 115 F N 1.997 121.712 119.950 -0.393 0.000 2.565 115 F HA 0.376 4.890 4.527 -0.022 0.000 0.313 115 F C 0.341 175.954 175.800 -0.311 0.000 1.091 115 F CA -0.720 57.035 58.000 -0.407 0.000 0.915 115 F CB 0.994 39.582 39.000 -0.687 0.000 1.208 115 F HN 0.466 nan 8.300 nan 0.000 0.453 116 N N 0.911 119.690 118.700 0.131 0.000 2.492 116 N HA 0.109 4.838 4.740 -0.019 0.000 0.262 116 N C -0.748 174.919 175.510 0.260 0.000 1.202 116 N CA -0.091 53.041 53.050 0.137 0.000 0.926 116 N CB 0.610 39.163 38.487 0.110 0.000 1.078 116 N HN 0.475 nan 8.380 nan 0.000 0.454 117 c N 1.163 119.913 118.600 0.251 0.000 2.593 117 c HA 0.158 4.717 4.570 -0.019 0.000 0.409 117 c C 1.418 175.584 174.090 0.126 0.000 1.304 117 c CA -0.622 55.861 56.329 0.257 0.000 2.007 117 c CB 0.013 42.620 42.510 0.163 0.000 2.614 117 c HN 0.628 nan 8.230 nan 0.000 0.585 118 S N 1.686 117.432 115.700 0.077 0.000 2.533 118 S HA 0.097 4.556 4.470 -0.019 0.000 0.282 118 S C 0.783 175.381 174.600 -0.005 0.000 1.304 118 S CA -0.549 57.665 58.200 0.023 0.000 1.063 118 S CB 0.253 63.446 63.200 -0.012 0.000 0.881 118 S HN 0.648 nan 8.310 nan 0.000 0.493 119 L N 5.732 126.944 121.223 -0.017 0.000 2.313 119 L HA 0.228 4.556 4.340 -0.019 0.000 0.214 119 L C 1.612 178.443 176.870 -0.065 0.000 1.119 119 L CA 1.008 55.829 54.840 -0.033 0.000 0.809 119 L CB -0.882 41.158 42.059 -0.031 0.000 0.933 119 L HN 1.015 nan 8.230 nan 0.000 0.449 120 c N 0.282 118.831 118.600 -0.084 0.000 4.454 120 c HA -0.204 4.355 4.570 -0.019 0.000 0.298 120 c C 0.815 174.795 174.090 -0.183 0.000 1.384 120 c CA -0.448 55.803 56.329 -0.131 0.000 2.002 120 c CB -2.673 39.768 42.510 -0.115 0.000 1.249 120 c HN 0.373 nan 8.230 nan 0.000 0.783 121 L N 2.170 123.290 121.223 -0.172 0.000 2.455 121 L HA 0.194 4.522 4.340 -0.019 0.000 0.272 121 L C 1.279 177.947 176.870 -0.337 0.000 1.174 121 L CA 0.592 55.314 54.840 -0.196 0.000 0.869 121 L CB 0.173 42.141 42.059 -0.152 0.000 1.130 121 L HN 0.562 nan 8.230 nan 0.000 0.474 122 N N 1.791 120.263 118.700 -0.380 0.000 2.776 122 N HA -0.135 4.594 4.740 -0.019 0.000 0.249 122 N C -0.206 174.709 175.510 -0.992 0.000 1.111 122 N CA 1.006 53.690 53.050 -0.610 0.000 0.711 122 N CB -0.874 37.041 38.487 -0.953 0.000 1.065 122 N HN 0.968 nan 8.380 nan 0.000 0.556 123 G N -2.024 106.181 108.800 -0.991 0.000 2.682 123 G HA2 0.647 4.596 3.960 -0.019 0.000 0.290 123 G HA3 0.647 4.596 3.960 -0.019 0.000 0.290 123 G C -1.207 173.404 174.900 -0.483 0.000 1.425 123 G CA -0.247 44.317 45.100 -0.892 0.000 0.807 123 G HN -0.022 nan 8.290 nan 0.000 0.482 124 T N 0.518 114.970 114.554 -0.171 0.000 2.792 124 T HA 0.479 4.817 4.350 -0.019 0.000 0.280 124 T C -0.075 174.516 174.700 -0.181 0.000 0.990 124 T CA -0.274 61.774 62.100 -0.087 0.000 0.960 124 T CB 1.650 70.501 68.868 -0.027 0.000 0.939 124 T HN 0.400 nan 8.240 nan 0.000 0.439 125 V N 4.285 124.081 119.914 -0.195 0.000 2.470 125 V HA 0.129 4.238 4.120 -0.019 0.000 0.276 125 V C 0.652 176.593 176.094 -0.256 0.000 1.040 125 V CA 0.097 62.305 62.300 -0.154 0.000 1.008 125 V CB 0.387 32.149 31.823 -0.101 0.000 0.990 125 V HN 0.948 nan 8.190 nan 0.000 0.477 126 H N 3.737 122.794 119.070 -0.022 0.000 2.654 126 H HA 0.442 4.993 4.556 -0.008 0.000 0.264 126 H C -0.149 175.165 175.328 -0.024 0.000 0.954 126 H CA 0.085 56.123 56.048 -0.017 0.000 1.199 126 H CB 0.796 30.550 29.762 -0.013 0.000 1.446 126 H HN 0.378 nan 8.280 nan 0.000 0.516 127 L N 0.457 121.707 121.223 0.045 0.000 2.639 127 L HA 0.329 4.657 4.340 -0.019 0.000 0.264 127 L C -0.766 176.090 176.870 -0.023 0.000 0.948 127 L CA -0.430 54.415 54.840 0.008 0.000 0.912 127 L CB 1.729 43.792 42.059 0.006 0.000 1.294 127 L HN -0.142 nan 8.230 nan 0.000 0.412 128 S N 2.293 117.976 115.700 -0.027 0.000 2.566 128 S HA 0.091 4.550 4.470 -0.019 0.000 0.280 128 S C 0.303 174.877 174.600 -0.044 0.000 1.343 128 S CA -0.095 58.085 58.200 -0.033 0.000 1.036 128 S CB 0.275 63.461 63.200 -0.024 0.000 0.866 128 S HN 0.828 nan 8.310 nan 0.000 0.526 129 c N 3.252 121.825 118.600 -0.045 0.000 2.634 129 c HA 0.164 4.722 4.570 -0.019 0.000 0.417 129 c C 0.558 174.625 174.090 -0.039 0.000 1.334 129 c CA 0.096 56.387 56.329 -0.064 0.000 1.829 129 c CB -0.934 41.569 42.510 -0.012 0.000 2.665 129 c HN 0.789 nan 8.230 nan 0.000 0.614 130 Q N 2.327 122.092 119.800 -0.058 0.000 2.486 130 Q HA 0.261 4.589 4.340 -0.019 0.000 0.274 130 Q C 0.970 176.990 176.000 0.034 0.000 1.076 130 Q CA -0.721 55.070 55.803 -0.020 0.000 0.872 130 Q CB 1.133 29.849 28.738 -0.038 0.000 1.383 130 Q HN 0.713 nan 8.270 nan 0.000 0.478 131 E N 0.555 120.776 120.200 0.035 0.000 2.085 131 E HA -0.200 4.138 4.350 -0.019 0.000 0.194 131 E C 0.449 177.125 176.600 0.127 0.000 0.994 131 E CA 1.374 57.810 56.400 0.061 0.000 0.801 131 E CB 0.154 29.865 29.700 0.018 0.000 0.743 131 E HN 0.265 nan 8.360 nan 0.000 0.453 132 K N 0.141 120.606 120.400 0.109 0.000 2.478 132 K HA 0.109 4.417 4.320 -0.019 0.000 0.205 132 K C -0.343 176.351 176.600 0.156 0.000 1.033 132 K CA -0.104 56.293 56.287 0.183 0.000 1.091 132 K CB 0.777 33.346 32.500 0.114 0.000 0.844 132 K HN 0.110 nan 8.250 nan 0.000 0.507 133 Q N -0.462 119.313 119.800 -0.041 0.000 2.353 133 Q HA 0.291 4.620 4.340 -0.019 0.000 0.275 133 Q C -1.273 174.256 176.000 -0.785 0.000 1.029 133 Q CA -1.065 54.530 55.803 -0.346 0.000 0.848 133 Q CB 1.000 29.636 28.738 -0.170 0.000 1.390 133 Q HN -0.196 nan 8.270 nan 0.000 0.401 134 N N 0.995 118.947 118.700 -1.248 0.000 2.381 134 N HA 0.124 4.852 4.740 -0.019 0.000 0.241 134 N C -0.649 174.625 175.510 -0.393 0.000 1.279 134 N CA 0.388 52.845 53.050 -0.988 0.000 0.896 134 N CB 0.940 39.032 38.487 -0.659 0.000 1.118 134 N HN 0.690 nan 8.380 nan 0.000 0.438 135 T N 0.794 115.212 114.554 -0.227 0.000 2.946 135 T HA 0.083 4.421 4.350 -0.019 0.000 0.311 135 T C 0.025 174.666 174.700 -0.099 0.000 1.063 135 T CA -0.178 61.852 62.100 -0.117 0.000 1.139 135 T CB 0.344 69.172 68.868 -0.067 0.000 0.994 135 T HN 0.157 nan 8.240 nan 0.000 0.547 136 V N 3.205 123.086 119.914 -0.055 0.000 2.334 136 V HA 0.270 4.378 4.120 -0.019 0.000 0.267 136 V C 0.348 176.456 176.094 0.024 0.000 1.040 136 V CA -0.717 61.572 62.300 -0.018 0.000 0.866 136 V CB 0.526 32.354 31.823 0.009 0.000 1.019 136 V HN 1.082 nan 8.190 nan 0.000 0.468 137 c N 5.103 123.709 118.600 0.010 0.000 2.345 137 c HA 0.701 5.259 4.570 -0.019 0.000 0.323 137 c C 0.539 174.657 174.090 0.047 0.000 1.276 137 c CA -0.142 56.196 56.329 0.014 0.000 1.543 137 c CB 0.713 43.198 42.510 -0.042 0.000 2.211 137 c HN 0.876 nan 8.230 nan 0.000 0.493 138 T N 6.027 120.645 114.554 0.106 0.000 2.801 138 T HA 0.307 4.646 4.350 -0.019 0.000 0.306 138 T C 0.123 174.849 174.700 0.042 0.000 1.020 138 T CA -0.232 61.938 62.100 0.117 0.000 0.948 138 T CB -0.011 68.999 68.868 0.236 0.000 0.962 138 T HN 0.854 nan 8.240 nan 0.000 0.465 139 c N 3.537 122.144 118.600 0.012 0.000 2.679 139 c HA 0.148 4.707 4.570 -0.019 0.000 0.417 139 c C 1.351 175.501 174.090 0.100 0.000 1.302 139 c CA -0.603 55.697 56.329 -0.047 0.000 1.973 139 c CB -0.938 41.591 42.510 0.031 0.000 2.715 139 c HN 0.831 nan 8.230 nan 0.000 0.628 140 H N 0.606 119.727 119.070 0.084 0.000 2.757 140 H HA 0.352 4.892 4.556 -0.027 0.000 0.370 140 H C 0.720 176.211 175.328 0.272 0.000 1.172 140 H CA -0.129 56.009 56.048 0.149 0.000 1.426 140 H CB 0.457 30.282 29.762 0.106 0.000 1.438 140 H HN 0.881 nan 8.280 nan 0.000 0.612 141 A N 1.283 124.300 122.820 0.328 0.000 2.565 141 A HA 0.306 4.614 4.320 -0.019 0.000 0.237 141 A C 1.505 179.228 177.584 0.231 0.000 1.053 141 A CA 0.718 52.887 52.037 0.221 0.000 0.755 141 A CB -0.898 18.179 19.000 0.128 0.000 0.980 141 A HN 1.068 nan 8.150 nan 0.000 0.506 142 G N 0.445 109.308 108.800 0.105 0.000 2.195 142 G HA2 -0.172 3.777 3.960 -0.019 0.000 0.224 142 G HA3 -0.172 3.777 3.960 -0.019 0.000 0.224 142 G C -0.087 174.602 174.900 -0.351 0.000 0.990 142 G CA 0.293 45.316 45.100 -0.127 0.000 0.639 142 G HN 0.876 nan 8.290 nan 0.000 0.514 143 F N -0.105 119.928 119.950 0.138 0.000 2.620 143 F HA 0.815 5.340 4.527 -0.003 0.000 0.320 143 F C -0.038 175.892 175.800 0.216 0.000 1.069 143 F CA -1.374 56.706 58.000 0.133 0.000 0.953 143 F CB 1.710 40.726 39.000 0.026 0.000 1.322 143 F HN 0.196 nan 8.300 nan 0.000 0.479 144 F N 0.610 120.686 119.950 0.210 0.000 2.588 144 F HA 0.735 5.253 4.527 -0.015 0.000 0.310 144 F C -1.620 174.236 175.800 0.093 0.000 1.082 144 F CA -1.604 56.464 58.000 0.114 0.000 0.929 144 F CB 0.900 39.939 39.000 0.065 0.000 1.254 144 F HN 0.297 nan 8.300 nan 0.000 0.455 145 L N 4.110 125.412 121.223 0.130 0.000 2.315 145 L HA 0.659 4.988 4.340 -0.019 0.000 0.283 145 L C -0.529 176.359 176.870 0.029 0.000 1.089 145 L CA 0.276 55.123 54.840 0.012 0.000 0.833 145 L CB 0.183 42.260 42.059 0.030 0.000 1.170 145 L HN 0.830 nan 8.230 nan 0.000 0.442 146 R N 3.133 123.591 120.500 -0.070 0.000 2.561 146 R HA 0.389 4.718 4.340 -0.019 0.000 0.266 146 R C -0.953 175.325 176.300 -0.037 0.000 1.091 146 R CA -0.354 55.738 56.100 -0.014 0.000 0.927 146 R CB 0.950 31.270 30.300 0.033 0.000 1.240 146 R HN 0.581 nan 8.270 nan 0.000 0.449 147 E N 2.494 122.697 120.200 0.004 0.000 2.476 147 E HA -0.311 4.028 4.350 -0.019 0.000 0.251 147 E C -0.381 176.222 176.600 0.004 0.000 1.130 147 E CA 1.109 57.516 56.400 0.011 0.000 0.736 147 E CB -1.646 28.060 29.700 0.010 0.000 1.298 147 E HN 0.827 nan 8.360 nan 0.000 0.400 148 N N -0.616 118.083 118.700 -0.002 0.000 2.828 148 N HA -0.181 4.547 4.740 -0.019 0.000 0.248 148 N C -0.772 174.720 175.510 -0.030 0.000 1.044 148 N CA 1.963 55.013 53.050 -0.001 0.000 0.851 148 N CB -0.023 38.486 38.487 0.037 0.000 1.136 148 N HN 0.479 nan 8.380 nan 0.000 0.572 149 E N -0.849 119.315 120.200 -0.059 0.000 2.392 149 E HA 0.431 4.770 4.350 -0.019 0.000 0.269 149 E C -0.532 175.987 176.600 -0.136 0.000 0.924 149 E CA -0.557 55.787 56.400 -0.093 0.000 0.784 149 E CB 1.331 30.978 29.700 -0.087 0.000 1.292 149 E HN 0.135 nan 8.360 nan 0.000 0.447 150 c N 1.683 120.185 118.600 -0.164 0.000 2.225 150 c HA 0.377 4.936 4.570 -0.019 0.000 0.328 150 c C 0.351 174.386 174.090 -0.090 0.000 1.187 150 c CA -0.621 55.606 56.329 -0.170 0.000 1.665 150 c CB -0.635 41.687 42.510 -0.313 0.000 2.253 150 c HN 0.266 nan 8.230 nan 0.000 0.497 151 V N 4.006 123.802 119.914 -0.196 0.000 2.481 151 V HA 0.342 4.450 4.120 -0.019 0.000 0.286 151 V C 0.636 176.713 176.094 -0.030 0.000 1.042 151 V CA -0.080 62.077 62.300 -0.238 0.000 0.928 151 V CB 1.821 33.209 31.823 -0.725 0.000 0.986 151 V HN 0.881 nan 8.190 nan 0.000 0.462 152 S N 2.663 118.419 115.700 0.094 0.000 2.562 152 S HA -0.009 4.450 4.470 -0.019 0.000 0.281 152 S C 1.228 175.862 174.600 0.057 0.000 1.333 152 S CA -0.490 57.623 58.200 -0.146 0.000 1.052 152 S CB 0.416 63.521 63.200 -0.158 0.000 0.884 152 S HN 0.870 nan 8.310 nan 0.000 0.506 153 c N 3.566 122.178 118.600 0.021 0.000 2.430 153 c HA -0.024 4.535 4.570 -0.019 0.000 0.288 153 c C 2.658 176.787 174.090 0.065 0.000 1.448 153 c CA 0.948 57.359 56.329 0.137 0.000 1.784 153 c CB -2.096 40.424 42.510 0.017 0.000 1.776 153 c HN 0.994 nan 8.230 nan 0.000 0.547 154 S N 0.787 116.497 115.700 0.016 0.000 2.555 154 S HA -0.031 4.427 4.470 -0.019 0.000 0.230 154 S C 1.104 175.734 174.600 0.049 0.000 0.978 154 S CA 0.870 59.077 58.200 0.012 0.000 0.934 154 S CB -0.415 62.777 63.200 -0.013 0.000 0.766 154 S HN 0.708 nan 8.310 nan 0.000 0.533 155 N N 0.372 119.139 118.700 0.111 0.000 2.205 155 N HA 0.153 4.882 4.740 -0.019 0.000 0.201 155 N C 0.029 175.633 175.510 0.156 0.000 1.128 155 N CA -0.021 53.107 53.050 0.130 0.000 0.867 155 N CB 0.369 38.945 38.487 0.148 0.000 0.996 155 N HN 0.407 nan 8.380 nan 0.000 0.503 156 c N 2.955 121.631 118.600 0.126 0.000 2.637 156 c HA 0.347 4.905 4.570 -0.019 0.000 0.418 156 c C 0.393 174.467 174.090 -0.026 0.000 1.319 156 c CA -0.101 56.221 56.329 -0.011 0.000 1.949 156 c CB -1.179 41.228 42.510 -0.172 0.000 2.639 156 c HN 0.453 nan 8.230 nan 0.000 0.594 157 K N 4.113 124.491 120.400 -0.037 0.000 2.548 157 K HA 0.421 4.729 4.320 -0.019 0.000 0.282 157 K C -1.283 175.294 176.600 -0.039 0.000 1.006 157 K CA -0.942 55.329 56.287 -0.026 0.000 0.892 157 K CB 0.792 33.292 32.500 -0.000 0.000 1.499 157 K HN 0.610 nan 8.250 nan 0.000 0.433 158 K N 0.641 121.024 120.400 -0.029 0.000 2.524 158 K HA -0.041 4.268 4.320 -0.019 0.000 0.279 158 K C -0.549 176.038 176.600 -0.021 0.000 0.993 158 K CA 1.434 57.704 56.287 -0.029 0.000 1.030 158 K CB -0.023 32.465 32.500 -0.019 0.000 0.891 158 K HN 0.789 nan 8.250 nan 0.000 0.488 159 S N 1.710 117.395 115.700 -0.025 0.000 2.857 159 S HA -0.141 4.318 4.470 -0.019 0.000 0.268 159 S C 0.507 175.101 174.600 -0.010 0.000 1.297 159 S CA 0.934 59.126 58.200 -0.014 0.000 1.280 159 S CB -1.249 61.949 63.200 -0.004 0.000 1.562 159 S HN 0.713 nan 8.310 nan 0.000 0.661 160 L N 0.992 122.201 121.223 -0.025 0.000 2.628 160 L HA 0.217 4.545 4.340 -0.019 0.000 0.229 160 L C 0.670 177.513 176.870 -0.044 0.000 1.137 160 L CA 0.313 55.149 54.840 -0.007 0.000 0.909 160 L CB -0.283 41.784 42.059 0.013 0.000 1.137 160 L HN 0.378 nan 8.230 nan 0.000 0.470 161 E N -0.502 119.657 120.200 -0.067 0.000 2.297 161 E HA -0.276 4.062 4.350 -0.019 0.000 0.228 161 E C 0.789 177.285 176.600 -0.172 0.000 1.213 161 E CA 0.498 56.851 56.400 -0.078 0.000 0.712 161 E CB -1.769 27.919 29.700 -0.020 0.000 1.202 161 E HN 0.776 nan 8.360 nan 0.000 0.376 162 c N -5.303 113.117 118.600 -0.301 0.000 3.931 162 c HA 0.187 4.745 4.570 -0.019 0.000 0.378 162 c C 2.316 176.186 174.090 -0.367 0.000 1.554 162 c CA 0.188 56.183 56.329 -0.556 0.000 1.926 162 c CB -0.251 41.505 42.510 -1.257 0.000 2.837 162 c HN 0.397 nan 8.230 nan 0.000 0.701 163 T N 2.474 116.892 114.554 -0.227 0.000 2.620 163 T HA -0.246 4.092 4.350 -0.019 0.000 0.267 163 T C 1.804 176.436 174.700 -0.114 0.000 1.044 163 T CA 2.398 64.410 62.100 -0.146 0.000 1.161 163 T CB -0.276 68.534 68.868 -0.097 0.000 0.862 163 T HN 0.665 nan 8.240 nan 0.000 0.438 164 K N 0.503 120.846 120.400 -0.094 0.000 2.148 164 K HA 0.091 4.400 4.320 -0.019 0.000 0.204 164 K C 2.288 178.855 176.600 -0.055 0.000 1.050 164 K CA 0.822 57.072 56.287 -0.061 0.000 0.942 164 K CB -0.294 32.179 32.500 -0.044 0.000 0.724 164 K HN 0.333 nan 8.250 nan 0.000 0.446 165 L N 0.152 121.328 121.223 -0.078 0.000 2.201 165 L HA -0.163 4.165 4.340 -0.019 0.000 0.212 165 L C 2.068 178.921 176.870 -0.028 0.000 1.105 165 L CA 0.633 55.450 54.840 -0.038 0.000 0.775 165 L CB -0.206 41.829 42.059 -0.041 0.000 0.913 165 L HN 0.242 nan 8.230 nan 0.000 0.440 166 c N -1.005 117.545 118.600 -0.083 0.000 2.780 166 c HA 0.244 4.802 4.570 -0.019 0.000 0.267 166 c C 1.387 175.452 174.090 -0.042 0.000 1.266 166 c CA -0.866 55.428 56.329 -0.060 0.000 1.709 166 c CB -0.517 41.928 42.510 -0.109 0.000 1.975 166 c HN 0.201 nan 8.230 nan 0.000 0.582 167 L N 1.547 122.744 121.223 -0.042 0.000 2.472 167 L HA 0.239 4.568 4.340 -0.019 0.000 0.260 167 L C -1.988 174.873 176.870 -0.015 0.000 1.209 167 L CA -1.345 53.477 54.840 -0.030 0.000 0.817 167 L CB -0.166 41.875 42.059 -0.030 0.000 1.106 167 L HN -0.116 nan 8.230 nan 0.000 0.479 168 P HA -0.039 nan 4.420 nan 0.000 0.265 168 P C -0.877 176.423 177.300 0.001 0.000 1.187 168 P CA -0.041 63.057 63.100 -0.004 0.000 0.766 168 P CB 0.307 32.004 31.700 -0.005 0.000 0.820 169 Q N 1.778 121.583 119.800 0.008 0.000 2.394 169 Q HA 0.332 4.660 4.340 -0.019 0.000 0.248 169 Q C 0.062 176.066 176.000 0.007 0.000 0.992 169 Q CA 0.293 56.103 55.803 0.011 0.000 0.888 169 Q CB 0.546 29.297 28.738 0.022 0.000 1.257 169 Q HN 0.408 nan 8.270 nan 0.000 0.462 170 I N 0.598 121.172 120.570 0.007 0.000 2.498 170 I HA 0.174 4.333 4.170 -0.019 0.000 0.290 170 I C 0.214 176.334 176.117 0.005 0.000 1.032 170 I CA -0.548 60.755 61.300 0.004 0.000 1.073 170 I CB 2.004 40.004 38.000 0.000 0.000 1.251 170 I HN 0.497 nan 8.210 nan 0.000 0.426 171 E N 6.188 126.391 120.200 0.004 0.000 1.861 171 E HA 0.212 4.551 4.350 -0.019 0.000 0.263 171 E C -0.576 176.025 176.600 0.002 0.000 1.137 171 E CA -0.020 56.383 56.400 0.004 0.000 0.944 171 E CB 0.327 30.030 29.700 0.004 0.000 1.092 171 E HN 0.579 nan 8.360 nan 0.000 0.420 172 N N 0.000 118.701 118.700 0.001 0.000 1.763 172 N HA 0.000 4.728 4.740 -0.019 0.000 0.220 172 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 172 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 172 N HN 0.000 nan 8.380 nan 0.000 0.667