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 3cc2_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWKNPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.615 177.584 0.052 0.000 1.274 1 A CA 0.000 52.061 52.037 0.040 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 R N 0.921 121.459 120.500 0.063 0.000 2.585 2 R HA 0.331 4.671 4.340 0.000 0.000 0.275 2 R C 0.841 177.216 176.300 0.125 0.000 1.018 2 R CA 0.796 56.936 56.100 0.068 0.000 1.072 2 R CB 0.375 30.695 30.300 0.033 0.000 0.953 2 R HN 0.906 nan 8.270 nan 0.000 0.419 3 S N 1.552 117.322 115.700 0.117 0.000 2.632 3 S HA 0.236 4.706 4.470 0.000 0.000 0.267 3 S C 1.227 175.922 174.600 0.158 0.000 1.276 3 S CA -0.347 57.926 58.200 0.123 0.000 0.998 3 S CB 1.763 65.088 63.200 0.208 0.000 0.953 3 S HN 0.675 nan 8.310 nan 0.000 0.547 4 A N 0.903 123.702 122.820 -0.035 0.000 1.933 4 A HA 0.027 4.347 4.320 0.000 0.000 0.218 4 A C 1.779 179.399 177.584 0.060 0.000 1.175 4 A CA 1.172 53.185 52.037 -0.040 0.000 0.628 4 A CB -1.362 17.458 19.000 -0.300 0.000 0.814 4 A HN 0.932 nan 8.150 nan 0.000 0.444 5 Y N 1.275 121.659 120.300 0.140 0.000 2.207 5 Y HA -0.256 4.294 4.550 0.000 0.000 0.287 5 Y C 3.055 179.010 175.900 0.092 0.000 1.156 5 Y CA 1.392 59.548 58.100 0.094 0.000 1.182 5 Y CB -0.454 38.034 38.460 0.047 0.000 0.979 5 Y HN 0.491 nan 8.280 nan 0.000 0.521 6 S N -0.619 115.210 115.700 0.215 0.000 2.419 6 S HA -0.263 4.207 4.470 0.000 0.000 0.235 6 S C 1.546 176.129 174.600 -0.028 0.000 1.019 6 S CA 1.315 59.542 58.200 0.045 0.000 0.982 6 S CB -0.987 62.173 63.200 -0.068 0.000 0.789 6 S HN 0.522 nan 8.310 nan 0.000 0.490 7 Y N 1.416 121.753 120.300 0.062 0.000 2.337 7 Y HA 0.251 4.801 4.550 0.000 0.000 0.293 7 Y C 2.221 178.173 175.900 0.087 0.000 1.123 7 Y CA 0.617 58.748 58.100 0.052 0.000 1.201 7 Y CB -0.363 38.110 38.460 0.022 0.000 1.011 7 Y HN 0.261 nan 8.280 nan 0.000 0.545 8 I N -0.481 120.246 120.570 0.261 0.000 2.286 8 I HA -0.249 3.921 4.170 0.000 0.000 0.245 8 I C 2.597 178.882 176.117 0.279 0.000 1.104 8 I CA 1.160 62.618 61.300 0.263 0.000 1.397 8 I CB -0.332 37.800 38.000 0.221 0.000 1.072 8 I HN 0.066 nan 8.210 nan 0.000 0.417 9 R N 1.238 121.845 120.500 0.179 0.000 2.070 9 R HA -0.250 4.090 4.340 0.000 0.000 0.233 9 R C 1.945 178.332 176.300 0.146 0.000 1.137 9 R CA 2.397 58.580 56.100 0.137 0.000 0.945 9 R CB -0.314 30.026 30.300 0.067 0.000 0.845 9 R HN 0.271 nan 8.270 nan 0.000 0.430 10 D N -0.599 119.850 120.400 0.082 0.000 2.178 10 D HA -0.118 4.522 4.640 0.000 0.000 0.201 10 D C 1.673 178.011 176.300 0.064 0.000 0.980 10 D CA 1.345 55.370 54.000 0.041 0.000 0.842 10 D CB 0.059 40.837 40.800 -0.038 0.000 0.948 10 D HN 0.436 nan 8.370 nan 0.000 0.472 11 A N -0.440 122.440 122.820 0.100 0.000 1.898 11 A HA -0.109 4.211 4.320 0.000 0.000 0.216 11 A C 1.726 179.274 177.584 -0.060 0.000 1.181 11 A CA 0.854 52.903 52.037 0.020 0.000 0.620 11 A CB -1.125 17.896 19.000 0.036 0.000 0.819 11 A HN 0.443 nan 8.150 nan 0.000 0.442 12 W N 0.476 121.793 121.300 0.028 0.000 2.825 12 W HA 0.084 4.744 4.660 -0.000 0.000 0.243 12 W C 1.935 178.471 176.519 0.028 0.000 1.293 12 W CA 0.914 58.278 57.345 0.032 0.000 1.403 12 W CB 0.128 29.605 29.460 0.029 0.000 1.134 12 W HN 0.289 nan 8.180 nan 0.000 0.666 13 K N -0.010 120.485 120.400 0.159 0.000 2.211 13 K HA -0.075 4.245 4.320 0.000 0.000 0.203 13 K C 0.239 176.873 176.600 0.057 0.000 1.050 13 K CA 0.835 57.184 56.287 0.103 0.000 0.945 13 K CB -0.140 32.397 32.500 0.062 0.000 0.732 13 K HN 0.049 nan 8.250 nan 0.000 0.451 14 N N 0.807 119.507 118.700 0.001 0.000 2.790 14 N HA 0.100 4.840 4.740 0.000 0.000 0.256 14 N C -2.414 173.025 175.510 -0.119 0.000 1.409 14 N CA -0.868 52.160 53.050 -0.036 0.000 0.799 14 N CB 1.495 39.962 38.487 -0.033 0.000 1.170 14 N HN -0.004 nan 8.380 nan 0.000 0.507 15 P HA -0.036 nan 4.420 nan 0.000 0.236 15 P C 1.010 178.190 177.300 -0.200 0.000 1.172 15 P CA 0.763 63.674 63.100 -0.316 0.000 0.759 15 P CB 0.215 31.743 31.700 -0.287 0.000 0.843 16 G N -1.261 107.473 108.800 -0.110 0.000 3.159 16 G HA2 0.069 4.029 3.960 0.000 0.000 0.232 16 G HA3 0.069 4.029 3.960 0.000 0.000 0.232 16 G C -0.017 174.835 174.900 -0.079 0.000 1.116 16 G CA -0.068 44.987 45.100 -0.074 0.000 0.767 16 G HN 0.166 nan 8.290 nan 0.000 0.547 17 D N -0.463 119.880 120.400 -0.095 0.000 2.374 17 D HA 0.524 5.164 4.640 0.000 0.000 0.239 17 D C 0.992 177.234 176.300 -0.096 0.000 0.991 17 D CA 0.571 54.522 54.000 -0.082 0.000 0.960 17 D CB 1.750 42.513 40.800 -0.061 0.000 1.284 17 D HN 0.255 nan 8.370 nan 0.000 0.512 18 G N 0.627 109.380 108.800 -0.078 0.000 2.578 18 G HA2 -0.345 3.615 3.960 0.000 0.000 0.275 18 G HA3 -0.345 3.615 3.960 0.000 0.000 0.275 18 G C 0.838 175.687 174.900 -0.084 0.000 1.271 18 G CA 0.517 45.574 45.100 -0.073 0.000 0.941 18 G HN 0.551 nan 8.290 nan 0.000 0.564 19 Q N -0.937 118.820 119.800 -0.072 0.000 2.084 19 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 19 Q C 2.808 178.753 176.000 -0.093 0.000 0.978 19 Q CA 1.640 57.402 55.803 -0.068 0.000 0.844 19 Q CB -0.175 28.536 28.738 -0.044 0.000 0.898 19 Q HN 0.527 nan 8.270 nan 0.000 0.426 20 L N 0.963 122.104 121.223 -0.137 0.000 2.079 20 L HA -0.178 4.162 4.340 0.000 0.000 0.210 20 L C 2.174 178.916 176.870 -0.213 0.000 1.081 20 L CA 2.069 56.773 54.840 -0.227 0.000 0.752 20 L CB -0.832 40.985 42.059 -0.404 0.000 0.896 20 L HN 0.136 nan 8.230 nan 0.000 0.433 21 A N -0.852 121.867 122.820 -0.168 0.000 1.883 21 A HA -0.287 4.033 4.320 0.000 0.000 0.217 21 A C 2.350 179.895 177.584 -0.066 0.000 1.186 21 A CA 1.875 53.839 52.037 -0.123 0.000 0.624 21 A CB -0.751 18.183 19.000 -0.109 0.000 0.822 21 A HN 0.615 nan 8.150 nan 0.000 0.444 22 E N -0.444 119.714 120.200 -0.070 0.000 2.106 22 E HA -0.120 4.230 4.350 0.000 0.000 0.192 22 E C 1.957 178.584 176.600 0.044 0.000 0.984 22 E CA 0.726 57.112 56.400 -0.024 0.000 0.806 22 E CB -0.168 29.495 29.700 -0.061 0.000 0.750 22 E HN 0.615 nan 8.360 nan 0.000 0.458 23 L N 0.592 121.797 121.223 -0.029 0.000 2.017 23 L HA -0.232 4.108 4.340 0.000 0.000 0.208 23 L C 2.706 179.506 176.870 -0.116 0.000 1.073 23 L CA 1.149 55.958 54.840 -0.053 0.000 0.745 23 L CB -0.297 41.726 42.059 -0.061 0.000 0.894 23 L HN 0.260 nan 8.230 nan 0.000 0.432 24 Q N -1.181 118.536 119.800 -0.138 0.000 2.084 24 Q HA -0.280 4.060 4.340 0.000 0.000 0.202 24 Q C 1.850 177.740 176.000 -0.182 0.000 0.978 24 Q CA 1.925 57.594 55.803 -0.223 0.000 0.844 24 Q CB -0.566 28.076 28.738 -0.159 0.000 0.898 24 Q HN 0.622 nan 8.270 nan 0.000 0.426 25 W N 1.863 123.036 121.300 -0.212 0.000 2.374 25 W HA -0.193 4.467 4.660 0.000 0.000 0.288 25 W C 1.869 178.277 176.519 -0.185 0.000 1.218 25 W CA 1.524 58.772 57.345 -0.163 0.000 1.245 25 W CB 0.159 29.552 29.460 -0.111 0.000 1.126 25 W HN 0.208 nan 8.180 nan 0.000 0.545 26 Q N -0.383 119.375 119.800 -0.070 0.000 2.061 26 Q HA -0.076 4.264 4.340 0.000 0.000 0.195 26 Q C 2.337 178.099 176.000 -0.396 0.000 0.967 26 Q CA 1.231 56.893 55.803 -0.235 0.000 0.829 26 Q CB -0.366 28.352 28.738 -0.033 0.000 0.900 26 Q HN 0.236 nan 8.270 nan 0.000 0.450 27 R N 0.869 121.081 120.500 -0.479 0.000 2.080 27 R HA -0.177 4.163 4.340 0.000 0.000 0.236 27 R C 2.274 177.909 176.300 -1.109 0.000 1.137 27 R CA 1.658 57.274 56.100 -0.805 0.000 0.943 27 R CB -0.220 29.409 30.300 -1.118 0.000 0.846 27 R HN 0.330 nan 8.270 nan 0.000 0.431 28 Q N 0.360 119.515 119.800 -1.075 0.000 2.248 28 Q HA -0.246 4.094 4.340 0.000 0.000 0.208 28 Q C 2.089 177.863 176.000 -0.377 0.000 0.984 28 Q CA 1.414 56.734 55.803 -0.806 0.000 0.875 28 Q CB -0.067 28.381 28.738 -0.483 0.000 0.910 28 Q HN 0.507 nan 8.270 nan 0.000 0.433 29 Q N 0.391 119.951 119.800 -0.399 0.000 2.084 29 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 29 Q C 1.709 177.623 176.000 -0.145 0.000 0.978 29 Q CA 1.211 56.853 55.803 -0.268 0.000 0.844 29 Q CB 0.054 28.574 28.738 -0.363 0.000 0.898 29 Q HN 0.477 nan 8.270 nan 0.000 0.426 30 E N -0.419 119.677 120.200 -0.173 0.000 2.112 30 E HA -0.142 4.208 4.350 0.000 0.000 0.190 30 E C 1.717 178.395 176.600 0.129 0.000 0.979 30 E CA 0.560 56.941 56.400 -0.031 0.000 0.814 30 E CB -0.001 29.679 29.700 -0.032 0.000 0.762 30 E HN 0.393 nan 8.360 nan 0.000 0.460 31 W N 1.498 122.699 121.300 -0.164 0.000 2.355 31 W HA -0.094 4.566 4.660 -0.000 0.000 0.309 31 W C 2.070 178.650 176.519 0.103 0.000 1.206 31 W CA 0.688 57.934 57.345 -0.165 0.000 1.284 31 W CB -0.795 28.262 29.460 -0.670 0.000 1.145 31 W HN 0.029 nan 8.180 nan 0.000 0.502 32 R N 0.042 120.775 120.500 0.388 0.000 2.241 32 R HA -0.119 4.221 4.340 0.000 0.000 0.224 32 R C 1.327 177.755 176.300 0.213 0.000 1.101 32 R CA 1.109 57.431 56.100 0.371 0.000 0.995 32 R CB -0.363 30.099 30.300 0.270 0.000 0.870 32 R HN 0.141 nan 8.270 nan 0.000 0.463 33 N N 0.358 119.154 118.700 0.160 0.000 2.299 33 N HA 0.018 4.758 4.740 0.000 0.000 0.187 33 N C -0.123 175.450 175.510 0.106 0.000 1.099 33 N CA 0.361 53.473 53.050 0.103 0.000 0.867 33 N CB 0.491 39.016 38.487 0.062 0.000 0.974 33 N HN 0.332 nan 8.380 nan 0.000 0.477 34 E N -0.219 120.068 120.200 0.144 0.000 2.322 34 E HA 0.420 4.770 4.350 0.000 0.000 0.257 34 E C 0.714 177.378 176.600 0.107 0.000 1.155 34 E CA -0.654 55.814 56.400 0.114 0.000 0.936 34 E CB 0.869 30.635 29.700 0.111 0.000 1.130 34 E HN 0.071 nan 8.360 nan 0.000 0.465 35 G N -0.379 108.463 108.800 0.071 0.000 2.516 35 G HA2 0.254 4.214 3.960 0.000 0.000 0.276 35 G HA3 0.254 4.214 3.960 0.000 0.000 0.276 35 G C 0.705 175.641 174.900 0.060 0.000 1.390 35 G CA 0.218 45.350 45.100 0.053 0.000 1.050 35 G HN 0.522 nan 8.290 nan 0.000 0.519 36 A N -1.644 121.194 122.820 0.031 0.000 1.873 36 A HA 0.257 4.577 4.320 0.000 0.000 0.215 36 A C 0.846 178.444 177.584 0.023 0.000 1.186 36 A CA 1.367 53.417 52.037 0.022 0.000 0.616 36 A CB -0.297 18.703 19.000 -0.001 0.000 0.823 36 A HN 0.660 nan 8.150 nan 0.000 0.442 37 V N 1.447 121.366 119.914 0.008 0.000 2.409 37 V HA 0.374 4.494 4.120 0.000 0.000 0.290 37 V C -1.316 174.792 176.094 0.023 0.000 1.017 37 V CA -0.771 61.539 62.300 0.017 0.000 0.841 37 V CB 1.551 33.368 31.823 -0.011 0.000 1.003 37 V HN 0.353 nan 8.190 nan 0.000 0.426 38 E N 3.678 123.898 120.200 0.033 0.000 2.155 38 E HA 0.364 4.714 4.350 0.000 0.000 0.264 38 E C -0.351 176.290 176.600 0.067 0.000 0.886 38 E CA -0.738 55.682 56.400 0.034 0.000 0.752 38 E CB 2.515 32.207 29.700 -0.012 0.000 1.133 38 E HN 0.592 nan 8.360 nan 0.000 0.414 39 R N 3.878 124.460 120.500 0.137 0.000 2.442 39 R HA 0.274 4.614 4.340 0.000 0.000 0.291 39 R C 0.110 176.444 176.300 0.057 0.000 1.069 39 R CA -0.093 56.094 56.100 0.145 0.000 1.022 39 R CB 0.162 30.598 30.300 0.226 0.000 0.976 39 R HN 0.562 nan 8.270 nan 0.000 0.443 40 I N 0.735 121.316 120.570 0.019 0.000 2.509 40 I HA 0.319 4.489 4.170 0.000 0.000 0.293 40 I C 0.443 176.572 176.117 0.021 0.000 1.020 40 I CA -0.879 60.428 61.300 0.011 0.000 1.088 40 I CB 2.346 40.335 38.000 -0.018 0.000 1.267 40 I HN 0.669 nan 8.210 nan 0.000 0.430 41 E N 2.993 123.214 120.200 0.034 0.000 2.110 41 E HA -0.035 4.315 4.350 0.000 0.000 0.193 41 E C 0.073 176.709 176.600 0.060 0.000 0.988 41 E CA 1.123 57.550 56.400 0.044 0.000 0.804 41 E CB 0.310 30.037 29.700 0.044 0.000 0.745 41 E HN 0.481 nan 8.360 nan 0.000 0.458 42 R N 0.270 120.796 120.500 0.044 0.000 2.686 42 R HA 0.380 4.720 4.340 0.000 0.000 0.283 42 R C -2.652 173.632 176.300 -0.027 0.000 0.978 42 R CA -2.400 53.716 56.100 0.028 0.000 0.897 42 R CB 1.137 31.464 30.300 0.044 0.000 1.192 42 R HN -0.087 nan 8.270 nan 0.000 0.457 43 P HA 0.150 nan 4.420 nan 0.000 0.271 43 P C 0.387 177.664 177.300 -0.039 0.000 1.216 43 P CA -0.004 63.022 63.100 -0.124 0.000 0.776 43 P CB 0.683 32.172 31.700 -0.351 0.000 0.881 44 T N 1.588 116.164 114.554 0.037 0.000 2.951 44 T HA -0.035 4.315 4.350 0.000 0.000 0.268 44 T C 0.643 175.337 174.700 -0.011 0.000 1.073 44 T CA 1.160 63.312 62.100 0.087 0.000 1.134 44 T CB -0.162 68.821 68.868 0.191 0.000 0.884 44 T HN 0.344 nan 8.240 nan 0.000 0.479 45 R N 1.150 121.534 120.500 -0.194 0.000 2.477 45 R HA 0.392 4.732 4.340 0.000 0.000 0.285 45 R C 0.828 176.894 176.300 -0.391 0.000 1.415 45 R CA -0.229 55.617 56.100 -0.423 0.000 1.446 45 R CB 0.393 30.160 30.300 -0.888 0.000 1.110 45 R HN 0.177 nan 8.270 nan 0.000 0.590 46 L N 1.993 123.104 121.223 -0.187 0.000 2.021 46 L HA -0.305 4.035 4.340 0.000 0.000 0.215 46 L C 2.002 178.760 176.870 -0.187 0.000 1.074 46 L CA 2.180 56.925 54.840 -0.159 0.000 0.760 46 L CB -0.145 41.946 42.059 0.052 0.000 0.889 46 L HN 0.675 nan 8.230 nan 0.000 0.433 47 D N -0.302 120.034 120.400 -0.107 0.000 2.104 47 D HA -0.312 4.328 4.640 0.000 0.000 0.194 47 D C 1.978 178.133 176.300 -0.241 0.000 0.994 47 D CA 1.540 55.454 54.000 -0.143 0.000 0.830 47 D CB -0.261 40.539 40.800 0.001 0.000 0.959 47 D HN 0.149 nan 8.370 nan 0.000 0.452 48 K N 1.236 121.422 120.400 -0.357 0.000 2.057 48 K HA 0.003 4.323 4.320 0.000 0.000 0.207 48 K C 2.218 178.571 176.600 -0.412 0.000 1.049 48 K CA 1.745 57.761 56.287 -0.452 0.000 0.931 48 K CB -0.695 31.331 32.500 -0.790 0.000 0.714 48 K HN 0.173 nan 8.250 nan 0.000 0.440 49 A N 0.902 123.435 122.820 -0.479 0.000 1.877 49 A HA -0.172 4.148 4.320 0.000 0.000 0.216 49 A C 2.153 179.717 177.584 -0.033 0.000 1.186 49 A CA 1.803 53.708 52.037 -0.219 0.000 0.620 49 A CB -0.524 18.242 19.000 -0.390 0.000 0.822 49 A HN 0.353 nan 8.150 nan 0.000 0.443 50 R N -0.803 119.652 120.500 -0.076 0.000 2.096 50 R HA -0.080 4.260 4.340 0.000 0.000 0.235 50 R C 2.553 178.820 176.300 -0.054 0.000 1.127 50 R CA 1.323 57.415 56.100 -0.014 0.000 0.968 50 R CB -0.415 29.782 30.300 -0.171 0.000 0.861 50 R HN 0.524 nan 8.270 nan 0.000 0.440 51 S N 0.696 116.334 115.700 -0.104 0.000 2.399 51 S HA -0.138 4.332 4.470 0.000 0.000 0.231 51 S C 1.669 176.254 174.600 -0.025 0.000 1.022 51 S CA 1.209 59.364 58.200 -0.075 0.000 0.983 51 S CB 0.090 63.233 63.200 -0.094 0.000 0.803 51 S HN 0.341 nan 8.310 nan 0.000 0.480 52 Q N -0.928 118.870 119.800 -0.003 0.000 2.403 52 Q HA 0.250 4.590 4.340 0.000 0.000 0.203 52 Q C 1.281 177.333 176.000 0.087 0.000 0.932 52 Q CA 0.468 56.300 55.803 0.048 0.000 0.945 52 Q CB 0.562 29.348 28.738 0.081 0.000 1.045 52 Q HN 0.671 nan 8.270 nan 0.000 0.511 53 G N 0.208 109.060 108.800 0.086 0.000 2.260 53 G HA2 -0.273 3.687 3.960 0.000 0.000 0.179 53 G HA3 -0.273 3.687 3.960 0.000 0.000 0.179 53 G C -0.259 174.698 174.900 0.096 0.000 1.002 53 G CA -0.398 44.762 45.100 0.099 0.000 0.677 53 G HN 0.376 nan 8.290 nan 0.000 0.486 54 Y N 2.285 122.578 120.300 -0.013 0.000 2.683 54 Y HA 0.508 5.058 4.550 0.000 0.000 0.340 54 Y C 0.347 176.223 175.900 -0.040 0.000 1.245 54 Y CA 0.682 58.766 58.100 -0.026 0.000 1.485 54 Y CB 0.522 38.970 38.460 -0.020 0.000 1.328 54 Y HN 0.121 nan 8.280 nan 0.000 0.603 55 K N 4.019 123.906 120.400 -0.855 0.000 2.525 55 K HA 0.575 4.895 4.320 0.000 0.000 0.254 55 K C -1.407 174.645 176.600 -0.914 0.000 0.934 55 K CA -0.854 55.044 56.287 -0.649 0.000 0.802 55 K CB 1.907 34.217 32.500 -0.316 0.000 1.295 55 K HN 0.703 nan 8.250 nan 0.000 0.433 56 A N 3.578 126.086 122.820 -0.520 0.000 2.906 56 A HA 0.156 4.476 4.320 0.000 0.000 0.289 56 A C -0.202 177.254 177.584 -0.213 0.000 1.675 56 A CA 0.520 52.385 52.037 -0.287 0.000 1.372 56 A CB -0.420 18.553 19.000 -0.045 0.000 1.091 56 A HN 0.644 nan 8.150 nan 0.000 0.579 57 K N 1.114 121.357 120.400 -0.261 0.000 2.533 57 K HA 0.339 4.659 4.320 0.000 0.000 0.272 57 K C -0.796 175.668 176.600 -0.227 0.000 0.985 57 K CA -0.695 55.469 56.287 -0.206 0.000 0.876 57 K CB 1.228 33.605 32.500 -0.205 0.000 1.452 57 K HN 0.606 nan 8.250 nan 0.000 0.439 58 Q N 0.288 119.937 119.800 -0.252 0.000 2.311 58 Q HA 0.237 4.577 4.340 0.000 0.000 0.272 58 Q C 0.530 176.236 176.000 -0.490 0.000 1.012 58 Q CA 1.365 56.935 55.803 -0.388 0.000 0.891 58 Q CB 0.832 29.256 28.738 -0.522 0.000 1.201 58 Q HN 0.929 nan 8.270 nan 0.000 0.391 59 G N 1.387 109.954 108.800 -0.388 0.000 2.176 59 G HA2 -0.229 3.731 3.960 0.000 0.000 0.232 59 G HA3 -0.229 3.731 3.960 0.000 0.000 0.232 59 G C -0.062 174.719 174.900 -0.198 0.000 0.986 59 G CA -0.195 44.744 45.100 -0.269 0.000 0.643 59 G HN 0.484 nan 8.290 nan 0.000 0.522 60 V N 1.488 121.278 119.914 -0.207 0.000 2.370 60 V HA 0.724 4.844 4.120 0.000 0.000 0.279 60 V C 0.144 176.158 176.094 -0.132 0.000 1.029 60 V CA -0.466 61.725 62.300 -0.182 0.000 0.870 60 V CB 1.360 33.025 31.823 -0.265 0.000 0.984 60 V HN 0.280 nan 8.190 nan 0.000 0.451 61 I N 5.101 125.589 120.570 -0.136 0.000 2.646 61 I HA 0.622 4.792 4.170 0.000 0.000 0.299 61 I C -0.351 175.689 176.117 -0.128 0.000 1.036 61 I CA -0.441 60.757 61.300 -0.170 0.000 1.074 61 I CB 2.305 40.087 38.000 -0.364 0.000 1.258 61 I HN 0.283 nan 8.210 nan 0.000 0.430 62 V N 3.789 123.644 119.914 -0.097 0.000 2.656 62 V HA 0.946 5.066 4.120 0.000 0.000 0.307 62 V C -0.545 175.490 176.094 -0.099 0.000 1.051 62 V CA -0.676 61.579 62.300 -0.075 0.000 0.893 62 V CB 1.658 33.473 31.823 -0.014 0.000 0.999 62 V HN 0.866 nan 8.190 nan 0.000 0.426 63 A N 4.000 126.763 122.820 -0.096 0.000 2.488 63 A HA 0.800 5.120 4.320 0.000 0.000 0.298 63 A C -0.783 176.757 177.584 -0.074 0.000 1.044 63 A CA -0.754 51.269 52.037 -0.023 0.000 0.693 63 A CB 1.677 20.759 19.000 0.136 0.000 1.272 63 A HN 0.799 nan 8.150 nan 0.000 0.402 64 R N 1.959 122.398 120.500 -0.102 0.000 2.265 64 R HA 0.635 4.975 4.340 0.000 0.000 0.319 64 R C -1.483 174.784 176.300 -0.054 0.000 1.006 64 R CA -0.176 55.822 56.100 -0.169 0.000 0.880 64 R CB 0.966 31.040 30.300 -0.377 0.000 1.077 64 R HN 0.498 nan 8.270 nan 0.000 0.454 65 V N 3.506 123.422 119.914 0.003 0.000 2.604 65 V HA 0.328 4.448 4.120 0.000 0.000 0.305 65 V C -0.325 175.815 176.094 0.077 0.000 1.043 65 V CA -0.801 61.526 62.300 0.046 0.000 0.888 65 V CB 1.860 33.697 31.823 0.022 0.000 0.995 65 V HN 0.943 nan 8.190 nan 0.000 0.429 66 S N 3.800 119.513 115.700 0.021 0.000 2.475 66 S HA 0.870 5.340 4.470 0.000 0.000 0.298 66 S C -0.887 173.615 174.600 -0.164 0.000 1.119 66 S CA -0.592 57.480 58.200 -0.213 0.000 1.085 66 S CB 1.720 64.733 63.200 -0.312 0.000 1.028 66 S HN 0.497 nan 8.310 nan 0.000 0.489 67 V N 3.760 123.556 119.914 -0.198 0.000 2.789 67 V HA 0.576 4.696 4.120 0.000 0.000 0.311 67 V C 0.044 176.047 176.094 -0.151 0.000 1.073 67 V CA -1.135 61.092 62.300 -0.121 0.000 0.921 67 V CB 1.977 33.764 31.823 -0.060 0.000 1.009 67 V HN 1.100 nan 8.190 nan 0.000 0.426 68 R N 3.254 123.688 120.500 -0.111 0.000 2.679 68 R HA 0.221 4.561 4.340 0.000 0.000 0.268 68 R C -0.465 175.791 176.300 -0.073 0.000 1.044 68 R CA 0.041 56.081 56.100 -0.099 0.000 1.105 68 R CB 0.059 30.321 30.300 -0.064 0.000 0.989 68 R HN 0.684 nan 8.270 nan 0.000 0.447 69 K N 0.861 121.221 120.400 -0.067 0.000 2.107 69 K HA 0.522 4.842 4.320 0.000 0.000 0.251 69 K C 0.178 176.767 176.600 -0.019 0.000 1.012 69 K CA 0.383 56.648 56.287 -0.035 0.000 0.920 69 K CB 0.787 33.269 32.500 -0.030 0.000 1.033 69 K HN 0.940 nan 8.250 nan 0.000 0.478 70 G N 0.189 108.985 108.800 -0.006 0.000 2.549 70 G HA2 -0.203 3.757 3.960 0.000 0.000 0.404 70 G HA3 -0.203 3.757 3.960 0.000 0.000 0.404 70 G C -0.255 174.645 174.900 -0.001 0.000 1.292 70 G CA -0.373 44.726 45.100 -0.002 0.000 0.935 70 G HN 0.705 nan 8.290 nan 0.000 0.512 71 S N -0.156 115.545 115.700 0.001 0.000 2.625 71 S HA 0.746 5.216 4.470 0.000 0.000 0.262 71 S C 1.058 175.658 174.600 0.000 0.000 1.223 71 S CA 0.740 58.942 58.200 0.003 0.000 0.993 71 S CB 0.773 63.976 63.200 0.005 0.000 1.051 71 S HN 2.453 nan 8.310 nan 0.000 0.562 72 A N 0.339 123.160 122.820 0.002 0.000 2.520 72 A HA 0.412 4.732 4.320 0.000 0.000 0.245 72 A C 0.202 177.787 177.584 0.001 0.000 1.072 72 A CA -0.344 51.694 52.037 0.002 0.000 0.761 72 A CB -0.412 18.591 19.000 0.005 0.000 1.004 72 A HN 0.637 nan 8.150 nan 0.000 0.499 73 R N 1.702 122.202 120.500 -0.001 0.000 2.608 73 R HA 0.221 4.561 4.340 0.000 0.000 0.277 73 R C -0.032 176.269 176.300 0.001 0.000 1.341 73 R CA 0.417 56.516 56.100 -0.002 0.000 1.199 73 R CB -0.102 30.195 30.300 -0.005 0.000 1.156 73 R HN 0.677 nan 8.270 nan 0.000 0.558 74 K N 1.768 122.170 120.400 0.004 0.000 2.164 74 K HA 0.389 4.709 4.320 0.000 0.000 0.258 74 K C -0.390 176.214 176.600 0.006 0.000 0.951 74 K CA -0.785 55.506 56.287 0.007 0.000 0.844 74 K CB 1.142 33.650 32.500 0.014 0.000 1.099 74 K HN 0.344 nan 8.250 nan 0.000 0.435 75 R N 2.700 123.203 120.500 0.005 0.000 2.357 75 R HA 0.204 4.544 4.340 0.000 0.000 0.296 75 R C 0.144 176.446 176.300 0.004 0.000 1.052 75 R CA -0.635 55.463 56.100 -0.002 0.000 0.988 75 R CB 1.108 31.405 30.300 -0.004 0.000 1.025 75 R HN 0.509 nan 8.270 nan 0.000 0.469 76 R N 2.888 123.375 120.500 -0.022 0.000 2.641 76 R HA -0.004 4.336 4.340 0.000 0.000 0.269 76 R C 0.329 176.585 176.300 -0.074 0.000 1.074 76 R CA -0.438 55.636 56.100 -0.044 0.000 1.133 76 R CB 0.531 30.756 30.300 -0.125 0.000 1.029 76 R HN 0.703 nan 8.270 nan 0.000 0.488 77 H N 2.398 121.468 119.070 -0.000 0.000 3.038 77 H HA -0.022 4.534 4.556 0.000 0.000 0.338 77 H C -0.696 174.632 175.328 -0.001 0.000 1.041 77 H CA 0.459 56.507 56.048 -0.001 0.000 1.394 77 H CB 0.600 30.362 29.762 -0.000 0.000 1.357 77 H HN 0.582 nan 8.280 nan 0.000 0.600 78 K N 1.710 122.135 120.400 0.041 0.000 2.478 78 K HA 0.465 4.785 4.320 0.000 0.000 0.205 78 K C -0.270 176.359 176.600 0.049 0.000 1.033 78 K CA 0.085 56.371 56.287 -0.002 0.000 1.091 78 K CB 0.955 33.449 32.500 -0.010 0.000 0.844 78 K HN 0.727 nan 8.250 nan 0.000 0.507 79 A N 0.015 122.907 122.820 0.120 0.000 2.534 79 A HA 0.665 4.985 4.320 0.000 0.000 0.300 79 A C -0.634 177.028 177.584 0.130 0.000 1.223 79 A CA -0.568 51.526 52.037 0.096 0.000 0.666 79 A CB 0.252 19.286 19.000 0.057 0.000 1.316 79 A HN 0.131 nan 8.150 nan 0.000 0.468 80 G N -0.398 108.440 108.800 0.063 0.000 2.380 80 G HA2 0.488 4.448 3.960 0.000 0.000 0.242 80 G HA3 0.488 4.448 3.960 0.000 0.000 0.242 80 G C -0.312 174.570 174.900 -0.029 0.000 1.298 80 G CA 0.255 45.370 45.100 0.025 0.000 0.878 80 G HN 0.648 nan 8.290 nan 0.000 0.542 81 R N -0.106 120.328 120.500 -0.109 0.000 2.566 81 R HA 0.287 4.627 4.340 0.000 0.000 0.271 81 R C 0.169 176.368 176.300 -0.168 0.000 1.071 81 R CA -0.877 55.113 56.100 -0.184 0.000 0.915 81 R CB 1.263 31.323 30.300 -0.401 0.000 1.228 81 R HN 0.839 nan 8.270 nan 0.000 0.449 82 R N 1.237 121.670 120.500 -0.112 0.000 2.641 82 R HA 0.211 4.551 4.340 0.000 0.000 0.269 82 R C 0.716 176.956 176.300 -0.100 0.000 1.074 82 R CA 0.310 56.361 56.100 -0.083 0.000 1.133 82 R CB 0.673 30.942 30.300 -0.052 0.000 1.029 82 R HN 0.791 nan 8.270 nan 0.000 0.488 83 S N 1.216 116.874 115.700 -0.070 0.000 2.389 83 S HA -0.274 4.196 4.470 0.000 0.000 0.231 83 S C 1.701 176.269 174.600 -0.053 0.000 1.052 83 S CA 1.364 59.529 58.200 -0.058 0.000 1.053 83 S CB -0.330 62.853 63.200 -0.030 0.000 0.886 83 S HN 0.703 nan 8.310 nan 0.000 0.456 84 K N 1.078 121.452 120.400 -0.044 0.000 2.113 84 K HA -0.022 4.298 4.320 0.000 0.000 0.208 84 K C 1.573 178.150 176.600 -0.038 0.000 1.047 84 K CA 1.080 57.347 56.287 -0.032 0.000 0.928 84 K CB -0.219 32.265 32.500 -0.027 0.000 0.716 84 K HN 0.369 nan 8.250 nan 0.000 0.446 85 R N 0.311 120.773 120.500 -0.063 0.000 2.388 85 R HA 0.115 4.455 4.340 0.000 0.000 0.247 85 R C 1.258 177.497 176.300 -0.101 0.000 0.931 85 R CA 0.136 56.196 56.100 -0.067 0.000 1.082 85 R CB 0.231 30.490 30.300 -0.069 0.000 1.135 85 R HN 0.338 nan 8.270 nan 0.000 0.525 86 Q N 0.037 119.767 119.800 -0.117 0.000 2.360 86 Q HA 0.133 4.473 4.340 0.000 0.000 0.202 86 Q C 0.735 176.780 176.000 0.075 0.000 0.915 86 Q CA 0.064 55.798 55.803 -0.115 0.000 0.943 86 Q CB 0.675 29.329 28.738 -0.140 0.000 1.064 86 Q HN 0.215 nan 8.270 nan 0.000 0.511 87 G N -0.315 108.508 108.800 0.038 0.000 2.594 87 G HA2 0.255 4.215 3.960 0.000 0.000 0.243 87 G HA3 0.255 4.215 3.960 0.000 0.000 0.243 87 G C 0.425 175.361 174.900 0.060 0.000 1.229 87 G CA -0.320 44.808 45.100 0.047 0.000 0.843 87 G HN 0.078 nan 8.290 nan 0.000 0.578 88 V N 0.127 120.069 119.914 0.046 0.000 3.570 88 V HA -0.004 4.116 4.120 0.000 0.000 0.193 88 V C 2.674 178.781 176.094 0.022 0.000 1.386 88 V CA 1.312 63.633 62.300 0.036 0.000 1.285 88 V CB -0.327 31.516 31.823 0.033 0.000 1.237 88 V HN 0.693 nan 8.190 nan 0.000 0.553 89 T N 0.947 115.513 114.554 0.020 0.000 2.684 89 T HA -0.198 4.152 4.350 0.000 0.000 0.267 89 T C 1.751 176.459 174.700 0.013 0.000 1.036 89 T CA 1.869 63.978 62.100 0.014 0.000 1.148 89 T CB -0.206 68.670 68.868 0.014 0.000 0.863 89 T HN 0.317 nan 8.240 nan 0.000 0.436 90 R N 0.091 120.600 120.500 0.014 0.000 2.310 90 R HA 0.297 4.637 4.340 0.000 0.000 0.202 90 R C 0.187 176.494 176.300 0.011 0.000 0.933 90 R CA -0.048 56.059 56.100 0.012 0.000 1.054 90 R CB -0.078 30.229 30.300 0.011 0.000 0.985 90 R HN 0.390 nan 8.270 nan 0.000 0.489 91 I N 2.058 122.636 120.570 0.012 0.000 2.496 91 I HA 0.000 4.170 4.170 0.000 0.000 0.285 91 I C 0.620 176.743 176.117 0.009 0.000 1.080 91 I CA 0.281 61.587 61.300 0.011 0.000 1.404 91 I CB 1.049 39.057 38.000 0.014 0.000 1.403 91 I HN 0.070 nan 8.210 nan 0.000 0.539 92 T N 3.968 118.527 114.554 0.008 0.000 2.908 92 T HA 0.535 4.885 4.350 0.000 0.000 0.290 92 T C -0.047 174.656 174.700 0.005 0.000 1.034 92 T CA -1.226 60.878 62.100 0.006 0.000 1.010 92 T CB 1.617 70.489 68.868 0.007 0.000 1.068 92 T HN 0.376 nan 8.240 nan 0.000 0.481 93 R N 1.257 121.759 120.500 0.003 0.000 2.679 93 R HA 0.303 4.643 4.340 0.000 0.000 0.269 93 R C 1.138 177.439 176.300 0.002 0.000 1.076 93 R CA -0.497 55.604 56.100 0.003 0.000 1.160 93 R CB 0.688 30.988 30.300 0.000 0.000 1.054 93 R HN 0.752 nan 8.270 nan 0.000 0.507 94 R N 0.675 121.177 120.500 0.002 0.000 2.275 94 R HA 0.051 4.391 4.340 0.000 0.000 0.199 94 R C 0.266 176.566 176.300 -0.001 0.000 0.989 94 R CA 0.642 56.744 56.100 0.002 0.000 1.016 94 R CB 0.228 30.530 30.300 0.004 0.000 0.918 94 R HN 0.294 nan 8.270 nan 0.000 0.473 95 K N 2.275 122.672 120.400 -0.004 0.000 2.185 95 K HA 0.044 4.364 4.320 0.000 0.000 0.269 95 K C -0.649 175.940 176.600 -0.020 0.000 0.987 95 K CA -0.592 55.688 56.287 -0.012 0.000 0.865 95 K CB 1.154 33.646 32.500 -0.012 0.000 1.090 95 K HN 0.031 nan 8.250 nan 0.000 0.450 96 D N 2.756 123.140 120.400 -0.027 0.000 2.357 96 D HA -0.031 4.609 4.640 0.000 0.000 0.242 96 D C 1.235 177.498 176.300 -0.061 0.000 1.153 96 D CA -0.168 53.814 54.000 -0.030 0.000 0.918 96 D CB 0.785 41.572 40.800 -0.022 0.000 1.181 96 D HN 0.407 nan 8.370 nan 0.000 0.435 97 I N -0.111 120.428 120.570 -0.051 0.000 2.248 97 I HA -0.335 3.835 4.170 0.000 0.000 0.248 97 I C 2.615 178.596 176.117 -0.226 0.000 1.107 97 I CA 1.453 62.706 61.300 -0.077 0.000 1.373 97 I CB -0.340 37.661 38.000 0.002 0.000 1.055 97 I HN 0.541 nan 8.210 nan 0.000 0.418 98 Q N 1.030 120.614 119.800 -0.359 0.000 2.124 98 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 98 Q C 2.310 178.088 176.000 -0.371 0.000 0.977 98 Q CA 1.600 56.980 55.803 -0.706 0.000 0.850 98 Q CB -0.003 28.437 28.738 -0.496 0.000 0.901 98 Q HN 0.328 nan 8.270 nan 0.000 0.429 99 R N -0.741 119.633 120.500 -0.209 0.000 2.090 99 R HA -0.065 4.275 4.340 0.000 0.000 0.228 99 R C 2.130 178.354 176.300 -0.127 0.000 1.110 99 R CA 1.120 57.133 56.100 -0.144 0.000 0.973 99 R CB -0.011 30.234 30.300 -0.092 0.000 0.869 99 R HN 0.156 nan 8.270 nan 0.000 0.440 100 V N 0.599 120.446 119.914 -0.112 0.000 2.343 100 V HA -0.232 3.888 4.120 0.000 0.000 0.247 100 V C 2.335 178.381 176.094 -0.081 0.000 1.051 100 V CA 1.934 64.190 62.300 -0.072 0.000 1.036 100 V CB -0.750 31.040 31.823 -0.056 0.000 0.654 100 V HN 0.504 nan 8.190 nan 0.000 0.451 101 A N -0.320 122.423 122.820 -0.128 0.000 1.908 101 A HA -0.264 4.056 4.320 0.000 0.000 0.218 101 A C 2.185 179.714 177.584 -0.092 0.000 1.181 101 A CA 2.000 53.974 52.037 -0.105 0.000 0.627 101 A CB -0.494 18.415 19.000 -0.151 0.000 0.818 101 A HN 0.633 nan 8.150 nan 0.000 0.445 102 E N -0.380 119.740 120.200 -0.134 0.000 2.077 102 E HA -0.201 4.149 4.350 0.000 0.000 0.193 102 E C 2.030 178.545 176.600 -0.142 0.000 0.989 102 E CA 1.341 57.662 56.400 -0.131 0.000 0.800 102 E CB -0.189 29.417 29.700 -0.157 0.000 0.746 102 E HN 0.736 nan 8.360 nan 0.000 0.452 103 E N 0.575 120.688 120.200 -0.145 0.000 2.072 103 E HA -0.139 4.211 4.350 0.000 0.000 0.191 103 E C 2.172 178.794 176.600 0.035 0.000 0.985 103 E CA 0.561 56.880 56.400 -0.135 0.000 0.801 103 E CB -0.049 29.647 29.700 -0.006 0.000 0.750 103 E HN 0.147 nan 8.360 nan 0.000 0.452 104 R N 0.499 121.015 120.500 0.027 0.000 2.096 104 R HA -0.115 4.225 4.340 0.000 0.000 0.235 104 R C 2.319 178.650 176.300 0.051 0.000 1.127 104 R CA 1.124 57.249 56.100 0.042 0.000 0.968 104 R CB -0.234 30.073 30.300 0.012 0.000 0.861 104 R HN 0.102 nan 8.270 nan 0.000 0.440 105 A N 0.086 122.941 122.820 0.058 0.000 1.854 105 A HA -0.147 4.173 4.320 0.000 0.000 0.214 105 A C 2.164 179.888 177.584 0.232 0.000 1.192 105 A CA 1.624 53.751 52.037 0.149 0.000 0.611 105 A CB -0.699 18.374 19.000 0.121 0.000 0.832 105 A HN 0.277 nan 8.150 nan 0.000 0.442 106 S N -0.742 115.036 115.700 0.131 0.000 2.383 106 S HA -0.188 4.282 4.470 0.000 0.000 0.229 106 S C 2.205 176.956 174.600 0.252 0.000 1.030 106 S CA 1.343 59.639 58.200 0.160 0.000 1.002 106 S CB -0.389 62.782 63.200 -0.049 0.000 0.829 106 S HN 0.537 nan 8.310 nan 0.000 0.467 107 R N 0.145 120.793 120.500 0.247 0.000 2.092 107 R HA -0.028 4.312 4.340 0.000 0.000 0.231 107 R C 2.346 178.671 176.300 0.041 0.000 1.119 107 R CA 1.698 57.907 56.100 0.183 0.000 0.970 107 R CB -1.387 29.000 30.300 0.145 0.000 0.864 107 R HN 0.418 nan 8.270 nan 0.000 0.440 108 T N 0.501 115.027 114.554 -0.047 0.000 2.833 108 T HA -0.089 4.261 4.350 0.000 0.000 0.269 108 T C 0.450 174.871 174.700 -0.464 0.000 1.054 108 T CA 1.123 63.031 62.100 -0.319 0.000 1.135 108 T CB -0.102 68.453 68.868 -0.521 0.000 0.869 108 T HN 0.078 nan 8.240 nan 0.000 0.466 109 F N 1.556 121.525 119.950 0.031 0.000 2.389 109 F HA 0.323 4.850 4.527 0.000 0.000 0.327 109 F C -1.610 174.214 175.800 0.039 0.000 1.204 109 F CA -2.626 55.388 58.000 0.024 0.000 1.209 109 F CB 1.141 40.148 39.000 0.011 0.000 1.460 109 F HN -0.057 nan 8.300 nan 0.000 0.537 110 P HA -0.254 nan 4.420 nan 0.000 0.217 110 P C 1.019 178.389 177.300 0.115 0.000 1.148 110 P CA 1.673 64.845 63.100 0.120 0.000 0.834 110 P CB 0.202 31.938 31.700 0.060 0.000 0.783 111 N N -0.321 118.446 118.700 0.112 0.000 2.446 111 N HA -0.021 4.719 4.740 0.000 0.000 0.179 111 N C 0.848 176.399 175.510 0.068 0.000 1.054 111 N CA 0.309 53.407 53.050 0.079 0.000 0.905 111 N CB -0.672 37.856 38.487 0.068 0.000 0.973 111 N HN 0.218 nan 8.380 nan 0.000 0.448 112 L N 0.555 121.833 121.223 0.093 0.000 2.416 112 L HA 0.442 4.782 4.340 0.000 0.000 0.262 112 L C 0.414 177.301 176.870 0.028 0.000 1.093 112 L CA -0.797 54.063 54.840 0.032 0.000 0.801 112 L CB 0.814 42.864 42.059 -0.015 0.000 1.191 112 L HN -0.100 nan 8.230 nan 0.000 0.459 113 R N 0.109 120.591 120.500 -0.029 0.000 2.670 113 R HA 0.494 4.834 4.340 0.000 0.000 0.289 113 R C -1.221 175.040 176.300 -0.065 0.000 0.965 113 R CA -0.902 55.176 56.100 -0.036 0.000 0.899 113 R CB 2.341 32.609 30.300 -0.054 0.000 1.173 113 R HN 0.268 nan 8.270 nan 0.000 0.456 114 V N 4.495 124.372 119.914 -0.063 0.000 2.521 114 V HA -0.037 4.083 4.120 0.000 0.000 0.286 114 V C 1.185 177.266 176.094 -0.022 0.000 1.034 114 V CA 0.175 62.437 62.300 -0.063 0.000 1.045 114 V CB 1.014 32.779 31.823 -0.096 0.000 0.974 114 V HN 0.684 nan 8.190 nan 0.000 0.480 115 L N 3.921 125.139 121.223 -0.009 0.000 2.286 115 L HA 0.364 4.704 4.340 0.000 0.000 0.203 115 L C 0.661 177.586 176.870 0.091 0.000 1.068 115 L CA 1.461 56.337 54.840 0.060 0.000 0.811 115 L CB 0.373 42.451 42.059 0.031 0.000 0.989 115 L HN 0.836 nan 8.230 nan 0.000 0.467 116 N N -1.268 117.461 118.700 0.049 0.000 3.465 116 N HA 0.189 4.929 4.740 0.000 0.000 0.244 116 N C -1.514 174.011 175.510 0.026 0.000 1.454 116 N CA 0.469 53.551 53.050 0.054 0.000 0.865 116 N CB 1.391 39.935 38.487 0.095 0.000 1.439 116 N HN 0.160 nan 8.380 nan 0.000 0.480 117 S N -0.609 115.115 115.700 0.040 0.000 2.611 117 S HA 0.805 5.275 4.470 0.000 0.000 0.268 117 S C -1.897 172.750 174.600 0.079 0.000 1.156 117 S CA -0.706 57.473 58.200 -0.035 0.000 0.817 117 S CB 1.753 64.893 63.200 -0.100 0.000 1.122 117 S HN 0.711 nan 8.310 nan 0.000 0.466 118 Y N -1.497 118.827 120.300 0.039 0.000 2.656 118 Y HA 0.824 5.374 4.550 0.000 0.000 0.334 118 Y C -0.366 175.571 175.900 0.062 0.000 1.179 118 Y CA -0.863 57.262 58.100 0.042 0.000 1.050 118 Y CB 0.884 39.304 38.460 -0.066 0.000 1.308 118 Y HN 0.873 nan 8.280 nan 0.000 0.456 119 S N 0.393 116.202 115.700 0.182 0.000 2.565 119 S HA 0.509 4.979 4.470 0.000 0.000 0.274 119 S C -0.006 174.585 174.600 -0.015 0.000 1.309 119 S CA 0.066 58.207 58.200 -0.099 0.000 1.043 119 S CB 0.664 63.840 63.200 -0.039 0.000 0.939 119 S HN 1.398 nan 8.310 nan 0.000 0.504 120 V N 1.330 121.234 119.914 -0.017 0.000 2.925 120 V HA 0.728 4.848 4.120 0.000 0.000 0.361 120 V C 0.706 177.149 176.094 0.580 0.000 1.361 120 V CA 0.120 62.519 62.300 0.165 0.000 1.184 120 V CB -0.845 31.045 31.823 0.111 0.000 1.245 120 V HN 1.418 nan 8.190 nan 0.000 0.575 121 G N 0.826 109.911 108.800 0.474 0.000 2.610 121 G HA2 0.180 4.140 3.960 0.000 0.000 0.304 121 G HA3 0.180 4.140 3.960 0.000 0.000 0.304 121 G C -0.843 174.359 174.900 0.504 0.000 1.309 121 G CA 0.012 45.410 45.100 0.496 0.000 0.906 121 G HN 1.570 nan 8.290 nan 0.000 0.521 122 Q N -0.973 119.119 119.800 0.487 0.000 2.647 122 Q HA 0.622 4.962 4.340 0.000 0.000 0.283 122 Q C -0.926 175.301 176.000 0.377 0.000 0.943 122 Q CA -0.262 55.782 55.803 0.402 0.000 0.813 122 Q CB 1.734 30.570 28.738 0.163 0.000 1.477 122 Q HN 0.831 nan 8.270 nan 0.000 0.393 123 D N 0.553 121.125 120.400 0.285 0.000 2.577 123 D HA 0.361 5.001 4.640 0.000 0.000 0.248 123 D C 0.997 177.359 176.300 0.103 0.000 1.181 123 D CA 0.087 54.222 54.000 0.226 0.000 1.083 123 D CB -0.364 40.604 40.800 0.280 0.000 1.198 123 D HN 0.658 nan 8.370 nan 0.000 0.626 124 G N -1.403 107.444 108.800 0.078 0.000 2.511 124 G HA2 -0.129 3.831 3.960 0.000 0.000 0.217 124 G HA3 -0.129 3.831 3.960 0.000 0.000 0.217 124 G C 1.228 176.135 174.900 0.012 0.000 1.133 124 G CA 0.600 45.727 45.100 0.046 0.000 0.792 124 G HN 0.572 nan 8.290 nan 0.000 0.539 125 R N -0.471 120.020 120.500 -0.014 0.000 2.509 125 R HA 0.302 4.642 4.340 0.000 0.000 0.297 125 R C 0.325 176.558 176.300 -0.112 0.000 0.951 125 R CA -0.223 55.850 56.100 -0.045 0.000 1.103 125 R CB 0.042 30.324 30.300 -0.029 0.000 1.283 125 R HN 0.452 nan 8.270 nan 0.000 0.534 126 Q N 0.553 120.236 119.800 -0.194 0.000 2.575 126 Q HA 0.446 4.786 4.340 0.000 0.000 0.290 126 Q C -1.780 173.954 176.000 -0.443 0.000 0.963 126 Q CA -1.176 54.419 55.803 -0.347 0.000 0.783 126 Q CB 1.769 30.200 28.738 -0.513 0.000 1.467 126 Q HN -0.011 nan 8.270 nan 0.000 0.402 127 K N 0.634 120.792 120.400 -0.403 0.000 2.328 127 K HA 0.571 4.891 4.320 0.000 0.000 0.246 127 K C -1.273 175.133 176.600 -0.323 0.000 0.955 127 K CA -0.670 55.474 56.287 -0.238 0.000 0.817 127 K CB 1.931 34.431 32.500 -0.001 0.000 1.208 127 K HN 0.450 nan 8.250 nan 0.000 0.432 128 W N 1.231 122.512 121.300 -0.032 0.000 2.702 128 W HA 0.317 4.977 4.660 -0.000 0.000 0.331 128 W C -0.298 176.028 176.519 -0.321 0.000 1.049 128 W CA -0.439 56.841 57.345 -0.108 0.000 1.230 128 W CB 1.778 31.153 29.460 -0.142 0.000 1.408 128 W HN 0.640 nan 8.180 nan 0.000 0.492 129 H N 0.252 119.339 119.070 0.029 0.000 2.806 129 H HA 0.259 4.815 4.556 0.000 0.000 0.367 129 H C -0.930 174.233 175.328 -0.275 0.000 1.136 129 H CA -0.650 55.321 56.048 -0.130 0.000 1.178 129 H CB 2.375 32.067 29.762 -0.117 0.000 1.718 129 H HN 0.207 nan 8.280 nan 0.000 0.540 130 E N 1.772 121.700 120.200 -0.453 0.000 2.151 130 E HA 0.421 4.771 4.350 0.000 0.000 0.275 130 E C -0.849 175.437 176.600 -0.523 0.000 0.936 130 E CA -0.760 55.319 56.400 -0.536 0.000 0.777 130 E CB 2.014 31.309 29.700 -0.675 0.000 1.108 130 E HN 0.173 nan 8.360 nan 0.000 0.401 131 V N 4.790 124.547 119.914 -0.261 0.000 2.483 131 V HA 0.362 4.482 4.120 0.000 0.000 0.295 131 V C 0.045 176.064 176.094 -0.124 0.000 1.035 131 V CA -0.695 61.504 62.300 -0.168 0.000 0.896 131 V CB 1.297 33.060 31.823 -0.099 0.000 0.986 131 V HN 0.600 nan 8.190 nan 0.000 0.447 132 I N 5.742 126.272 120.570 -0.066 0.000 2.312 132 I HA 0.399 4.569 4.170 0.000 0.000 0.290 132 I C -0.679 175.402 176.117 -0.060 0.000 1.008 132 I CA -0.167 61.123 61.300 -0.017 0.000 1.226 132 I CB 1.072 39.120 38.000 0.080 0.000 1.371 132 I HN 0.378 nan 8.210 nan 0.000 0.468 133 L N 7.279 128.428 121.223 -0.123 0.000 2.322 133 L HA 0.604 4.944 4.340 0.000 0.000 0.269 133 L C -0.394 176.382 176.870 -0.156 0.000 1.012 133 L CA -0.568 54.178 54.840 -0.155 0.000 0.815 133 L CB 1.615 43.525 42.059 -0.248 0.000 1.295 133 L HN 0.330 nan 8.230 nan 0.000 0.438 134 I N 0.552 121.034 120.570 -0.147 0.000 2.647 134 I HA 0.252 4.422 4.170 0.000 0.000 0.295 134 I C -0.841 175.201 176.117 -0.127 0.000 1.078 134 I CA -0.505 60.702 61.300 -0.155 0.000 1.048 134 I CB 1.915 39.797 38.000 -0.196 0.000 1.239 134 I HN 0.543 nan 8.210 nan 0.000 0.421 135 D N 8.062 128.399 120.400 -0.105 0.000 2.393 135 D HA 0.240 4.880 4.640 0.000 0.000 0.232 135 D C -1.578 174.694 176.300 -0.045 0.000 1.192 135 D CA -1.942 52.029 54.000 -0.048 0.000 0.882 135 D CB 1.454 42.254 40.800 -0.000 0.000 1.038 135 D HN 0.223 nan 8.370 nan 0.000 0.499 136 P HA -0.033 nan 4.420 nan 0.000 0.239 136 P C 0.287 177.566 177.300 -0.036 0.000 1.184 136 P CA 0.408 63.465 63.100 -0.072 0.000 0.760 136 P CB 0.572 32.228 31.700 -0.073 0.000 0.884 137 N N -1.661 117.034 118.700 -0.008 0.000 2.250 137 N HA -0.016 4.724 4.740 0.000 0.000 0.190 137 N C 0.575 176.077 175.510 -0.014 0.000 1.116 137 N CA 0.035 53.078 53.050 -0.012 0.000 0.881 137 N CB -0.211 38.269 38.487 -0.011 0.000 1.006 137 N HN 0.285 nan 8.380 nan 0.000 0.491 138 H N 3.780 122.820 119.070 -0.050 0.000 2.767 138 H HA 0.108 4.664 4.556 0.000 0.000 0.316 138 H C -1.453 173.845 175.328 -0.050 0.000 1.059 138 H CA -1.207 54.813 56.048 -0.047 0.000 1.461 138 H CB 1.718 31.448 29.762 -0.054 0.000 1.475 138 H HN -0.019 nan 8.280 nan 0.000 0.531 139 P HA -0.107 nan 4.420 nan 0.000 0.225 139 P C 0.959 178.341 177.300 0.136 0.000 1.148 139 P CA 1.089 64.199 63.100 0.016 0.000 0.779 139 P CB 0.136 31.792 31.700 -0.073 0.000 0.780 140 A N -0.549 122.502 122.820 0.384 0.000 2.067 140 A HA -0.053 4.267 4.320 0.000 0.000 0.219 140 A C 2.200 179.798 177.584 0.024 0.000 1.158 140 A CA 0.935 53.056 52.037 0.140 0.000 0.661 140 A CB -1.158 17.841 19.000 -0.002 0.000 0.801 140 A HN 0.179 nan 8.150 nan 0.000 0.452 141 I N -1.511 119.080 120.570 0.035 0.000 2.927 141 I HA -0.120 4.050 4.170 0.000 0.000 0.268 141 I C 2.344 178.433 176.117 -0.046 0.000 1.153 141 I CA 0.424 61.697 61.300 -0.046 0.000 1.459 141 I CB -0.135 37.818 38.000 -0.078 0.000 1.149 141 I HN 0.305 nan 8.210 nan 0.000 0.443 142 Q N 0.771 120.562 119.800 -0.016 0.000 2.364 142 Q HA -0.108 4.232 4.340 0.000 0.000 0.209 142 Q C 1.079 177.070 176.000 -0.015 0.000 0.977 142 Q CA 0.924 56.712 55.803 -0.024 0.000 0.885 142 Q CB -0.049 28.678 28.738 -0.017 0.000 0.941 142 Q HN 0.487 nan 8.270 nan 0.000 0.464 143 N N 0.399 119.095 118.700 -0.007 0.000 2.236 143 N HA -0.013 4.727 4.740 0.000 0.000 0.196 143 N C -0.442 175.065 175.510 -0.005 0.000 1.114 143 N CA 0.198 53.246 53.050 -0.002 0.000 0.859 143 N CB 0.528 39.017 38.487 0.004 0.000 0.982 143 N HN 0.172 nan 8.380 nan 0.000 0.493 144 D N 1.492 121.882 120.400 -0.017 0.000 2.317 144 D HA 0.035 4.675 4.640 0.000 0.000 0.252 144 D C 0.352 176.654 176.300 0.004 0.000 1.174 144 D CA -0.099 53.890 54.000 -0.018 0.000 0.866 144 D CB 1.210 41.983 40.800 -0.045 0.000 1.127 144 D HN 0.020 nan 8.370 nan 0.000 0.467 145 D N 2.606 123.019 120.400 0.021 0.000 2.219 145 D HA -0.135 4.505 4.640 0.000 0.000 0.205 145 D C 0.654 177.007 176.300 0.088 0.000 0.970 145 D CA 0.878 54.906 54.000 0.047 0.000 0.851 145 D CB 0.454 41.276 40.800 0.037 0.000 0.943 145 D HN 0.523 nan 8.370 nan 0.000 0.488 146 D N -0.135 120.313 120.400 0.080 0.000 2.333 146 D HA 0.052 4.692 4.640 0.000 0.000 0.208 146 D C 1.985 178.418 176.300 0.222 0.000 0.984 146 D CA 0.279 54.362 54.000 0.138 0.000 0.873 146 D CB 0.494 41.344 40.800 0.083 0.000 0.935 146 D HN 0.266 nan 8.370 nan 0.000 0.521 147 L N 0.212 121.467 121.223 0.053 0.000 2.749 147 L HA 0.037 4.377 4.340 0.000 0.000 0.242 147 L C 2.102 178.720 176.870 -0.419 0.000 1.103 147 L CA 0.148 54.871 54.840 -0.195 0.000 0.906 147 L CB 0.153 42.095 42.059 -0.194 0.000 1.228 147 L HN -0.118 nan 8.230 nan 0.000 0.517 148 S N 0.903 116.509 115.700 -0.155 0.000 2.440 148 S HA -0.227 4.243 4.470 0.000 0.000 0.240 148 S C 1.806 176.336 174.600 -0.117 0.000 1.014 148 S CA 1.200 59.325 58.200 -0.125 0.000 0.980 148 S CB -0.804 62.385 63.200 -0.019 0.000 0.775 148 S HN 0.675 nan 8.310 nan 0.000 0.499 149 W N 1.223 122.519 121.300 -0.006 0.000 2.350 149 W HA -0.000 4.660 4.660 0.000 0.000 0.289 149 W C 1.776 178.293 176.519 -0.003 0.000 1.215 149 W CA 0.406 57.749 57.345 -0.004 0.000 1.236 149 W CB -0.955 28.501 29.460 -0.006 0.000 1.130 149 W HN 0.356 nan 8.180 nan 0.000 0.541 150 I N 1.204 121.242 120.570 -0.886 0.000 3.176 150 I HA -0.189 3.981 4.170 0.000 0.000 0.275 150 I C 1.580 177.515 176.117 -0.303 0.000 1.298 150 I CA 0.812 61.634 61.300 -0.797 0.000 1.445 150 I CB -0.110 37.137 38.000 -1.254 0.000 1.075 150 I HN -0.052 nan 8.210 nan 0.000 0.482 151 C N 1.145 120.324 119.300 -0.203 0.000 2.514 151 C HA 0.288 4.748 4.460 0.000 0.000 0.271 151 C C 1.659 176.631 174.990 -0.031 0.000 1.399 151 C CA -0.151 58.806 59.018 -0.101 0.000 1.765 151 C CB -1.511 26.180 27.740 -0.081 0.000 1.893 151 C HN 0.540 nan 8.230 nan 0.000 0.531 152 A N 1.570 124.395 122.820 0.010 0.000 2.520 152 A HA 0.112 4.432 4.320 0.000 0.000 0.235 152 A C 1.053 178.659 177.584 0.037 0.000 1.065 152 A CA 0.274 52.335 52.037 0.040 0.000 0.764 152 A CB 0.223 19.271 19.000 0.081 0.000 1.002 152 A HN 0.463 nan 8.150 nan 0.000 0.502 153 D N 1.093 121.512 120.400 0.033 0.000 2.149 153 D HA -0.176 4.464 4.640 0.000 0.000 0.198 153 D C 1.222 177.548 176.300 0.043 0.000 0.990 153 D CA 1.982 56.001 54.000 0.032 0.000 0.839 153 D CB -0.288 40.527 40.800 0.026 0.000 0.948 153 D HN 0.822 nan 8.370 nan 0.000 0.460 154 D N -0.006 120.425 120.400 0.052 0.000 2.392 154 D HA -0.125 4.515 4.640 0.000 0.000 0.228 154 D C 1.229 177.576 176.300 0.077 0.000 1.003 154 D CA 0.517 54.552 54.000 0.059 0.000 0.917 154 D CB -0.259 40.574 40.800 0.055 0.000 0.890 154 D HN 0.102 nan 8.370 nan 0.000 0.532 155 Q N -0.112 119.739 119.800 0.084 0.000 2.247 155 Q HA 0.320 4.660 4.340 0.000 0.000 0.204 155 Q C 0.192 176.237 176.000 0.074 0.000 0.872 155 Q CA -0.056 55.809 55.803 0.102 0.000 0.951 155 Q CB 0.764 29.578 28.738 0.127 0.000 1.099 155 Q HN 0.402 nan 8.270 nan 0.000 0.501 156 A N 1.779 124.639 122.820 0.066 0.000 2.488 156 A HA 0.125 4.445 4.320 0.000 0.000 0.249 156 A C 0.170 177.820 177.584 0.110 0.000 1.083 156 A CA -0.018 52.063 52.037 0.072 0.000 0.768 156 A CB 0.111 19.147 19.000 0.059 0.000 1.017 156 A HN 0.395 nan 8.150 nan 0.000 0.496 157 D N 0.741 121.233 120.400 0.152 0.000 2.772 157 D HA -0.221 4.419 4.640 0.000 0.000 0.233 157 D C 1.346 177.758 176.300 0.187 0.000 1.143 157 D CA 1.272 55.444 54.000 0.287 0.000 0.700 157 D CB -0.797 40.214 40.800 0.352 0.000 1.076 157 D HN 0.948 nan 8.370 nan 0.000 0.430 158 R N -0.376 120.175 120.500 0.084 0.000 2.117 158 R HA -0.125 4.215 4.340 0.000 0.000 0.243 158 R C 2.012 178.299 176.300 -0.022 0.000 1.143 158 R CA 1.474 57.605 56.100 0.051 0.000 0.968 158 R CB -0.672 29.671 30.300 0.071 0.000 0.863 158 R HN 0.267 nan 8.270 nan 0.000 0.444 159 V N 1.023 120.842 119.914 -0.158 0.000 2.427 159 V HA -0.164 3.956 4.120 0.000 0.000 0.248 159 V C 1.675 177.574 176.094 -0.326 0.000 1.051 159 V CA 1.523 63.639 62.300 -0.306 0.000 1.048 159 V CB -0.429 31.090 31.823 -0.506 0.000 0.666 159 V HN 0.346 nan 8.190 nan 0.000 0.456 160 F N 0.136 120.095 119.950 0.014 0.000 2.604 160 F HA 0.098 4.625 4.527 0.000 0.000 0.298 160 F C 2.233 178.038 175.800 0.009 0.000 1.131 160 F CA 0.700 58.705 58.000 0.009 0.000 1.457 160 F CB -0.079 38.926 39.000 0.008 0.000 1.095 160 F HN 0.049 nan 8.300 nan 0.000 0.574 161 R N -0.102 120.477 120.500 0.131 0.000 2.468 161 R HA 0.260 4.600 4.340 0.000 0.000 0.280 161 R C 1.196 177.522 176.300 0.043 0.000 0.963 161 R CA 0.432 56.585 56.100 0.088 0.000 1.083 161 R CB 0.405 30.756 30.300 0.086 0.000 1.200 161 R HN 0.229 nan 8.270 nan 0.000 0.541 162 G N 1.555 110.366 108.800 0.018 0.000 2.179 162 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 162 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 162 G C 0.551 175.451 174.900 -0.001 0.000 1.010 162 G CA 0.058 45.157 45.100 -0.001 0.000 0.736 162 G HN 0.330 nan 8.290 nan 0.000 0.513 163 L N 0.066 121.293 121.223 0.007 0.000 2.591 163 L HA 0.159 4.499 4.340 0.000 0.000 0.228 163 L C 1.638 178.517 176.870 0.016 0.000 1.133 163 L CA 0.366 55.216 54.840 0.017 0.000 0.880 163 L CB -0.205 41.879 42.059 0.042 0.000 1.033 163 L HN 0.246 nan 8.230 nan 0.000 0.450 164 T N -0.329 114.224 114.554 -0.002 0.000 2.849 164 T HA 0.255 4.605 4.350 0.000 0.000 0.284 164 T C 1.389 176.086 174.700 -0.004 0.000 1.004 164 T CA 0.317 62.417 62.100 -0.000 0.000 1.021 164 T CB 1.859 70.706 68.868 -0.035 0.000 1.013 164 T HN 0.319 nan 8.240 nan 0.000 0.527 165 G N 0.871 109.673 108.800 0.004 0.000 2.421 165 G HA2 -0.129 3.831 3.960 0.000 0.000 0.216 165 G HA3 -0.129 3.831 3.960 0.000 0.000 0.216 165 G C 1.714 176.611 174.900 -0.005 0.000 1.171 165 G CA 0.877 45.977 45.100 0.000 0.000 0.775 165 G HN 0.789 nan 8.290 nan 0.000 0.543 166 A N 0.709 123.522 122.820 -0.011 0.000 1.969 166 A HA 0.220 4.540 4.320 0.000 0.000 0.218 166 A C 2.645 180.213 177.584 -0.026 0.000 1.169 166 A CA 1.921 53.945 52.037 -0.021 0.000 0.635 166 A CB -0.845 18.129 19.000 -0.043 0.000 0.810 166 A HN 0.496 nan 8.150 nan 0.000 0.445 167 G N -0.365 108.418 108.800 -0.029 0.000 2.404 167 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 167 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 167 G C 1.775 176.666 174.900 -0.015 0.000 1.174 167 G CA 0.851 45.935 45.100 -0.026 0.000 0.780 167 G HN 0.546 nan 8.290 nan 0.000 0.537 168 R N -0.056 120.436 120.500 -0.012 0.000 2.096 168 R HA 0.046 4.386 4.340 0.000 0.000 0.235 168 R C 2.846 179.141 176.300 -0.008 0.000 1.127 168 R CA 1.051 57.145 56.100 -0.010 0.000 0.968 168 R CB -0.208 30.084 30.300 -0.014 0.000 0.861 168 R HN 0.275 nan 8.270 nan 0.000 0.440 169 R N 0.094 120.589 120.500 -0.007 0.000 2.066 169 R HA -0.091 4.249 4.340 0.000 0.000 0.232 169 R C 2.011 178.310 176.300 -0.002 0.000 1.131 169 R CA 1.559 57.657 56.100 -0.003 0.000 0.955 169 R CB -0.431 29.870 30.300 0.001 0.000 0.851 169 R HN 0.174 nan 8.270 nan 0.000 0.432 170 N N 1.067 119.763 118.700 -0.005 0.000 2.364 170 N HA -0.131 4.609 4.740 0.000 0.000 0.183 170 N C 1.204 176.712 175.510 -0.003 0.000 1.022 170 N CA 1.016 54.063 53.050 -0.005 0.000 0.883 170 N CB 0.141 38.620 38.487 -0.012 0.000 0.965 170 N HN 0.085 nan 8.380 nan 0.000 0.438 171 R N -0.943 119.554 120.500 -0.004 0.000 2.310 171 R HA 0.165 4.505 4.340 0.000 0.000 0.202 171 R C 0.691 176.990 176.300 -0.001 0.000 0.933 171 R CA 0.570 56.669 56.100 -0.001 0.000 1.054 171 R CB 0.074 30.373 30.300 -0.001 0.000 0.985 171 R HN 0.290 nan 8.270 nan 0.000 0.489 172 G N 1.225 110.024 108.800 -0.001 0.000 2.160 172 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 172 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 172 G C 0.458 175.357 174.900 -0.002 0.000 1.022 172 G CA -0.100 45.000 45.100 -0.001 0.000 0.741 172 G HN 0.310 nan 8.290 nan 0.000 0.508 173 L N 0.281 121.502 121.223 -0.004 0.000 2.592 173 L HA 0.138 4.478 4.340 0.000 0.000 0.227 173 L C 2.594 179.459 176.870 -0.008 0.000 1.127 173 L CA 0.689 55.525 54.840 -0.007 0.000 0.884 173 L CB -0.023 42.030 42.059 -0.009 0.000 1.065 173 L HN 0.266 nan 8.230 nan 0.000 0.457 174 S N 0.339 116.036 115.700 -0.006 0.000 2.353 174 S HA -0.091 4.379 4.470 0.000 0.000 0.222 174 S C 1.293 175.890 174.600 -0.006 0.000 1.035 174 S CA 1.165 59.362 58.200 -0.005 0.000 1.025 174 S CB -0.385 62.814 63.200 -0.001 0.000 0.902 174 S HN 0.539 nan 8.310 nan 0.000 0.440 175 G N 0.468 109.266 108.800 -0.004 0.000 2.432 175 G HA2 0.327 4.287 3.960 0.000 0.000 0.257 175 G HA3 0.327 4.287 3.960 0.000 0.000 0.257 175 G C 0.210 175.107 174.900 -0.006 0.000 1.238 175 G CA -0.478 44.620 45.100 -0.004 0.000 0.838 175 G HN 0.323 nan 8.290 nan 0.000 0.547 176 K N 1.553 121.949 120.400 -0.006 0.000 2.353 176 K HA 0.161 4.481 4.320 0.000 0.000 0.195 176 K C 1.551 178.148 176.600 -0.006 0.000 1.031 176 K CA 0.379 56.662 56.287 -0.007 0.000 1.079 176 K CB 1.020 33.514 32.500 -0.009 0.000 0.857 176 K HN 0.529 nan 8.250 nan 0.000 0.535 177 G N 1.183 109.981 108.800 -0.004 0.000 3.414 177 G HA2 0.093 4.053 3.960 0.000 0.000 0.196 177 G HA3 0.093 4.053 3.960 0.000 0.000 0.196 177 G C -0.893 174.006 174.900 -0.002 0.000 1.486 177 G CA -0.421 44.677 45.100 -0.003 0.000 0.811 177 G HN -0.048 nan 8.290 nan 0.000 0.704 178 K N 0.680 121.079 120.400 -0.002 0.000 2.489 178 K HA 0.325 4.645 4.320 0.000 0.000 0.278 178 K C 1.095 177.695 176.600 -0.001 0.000 1.000 178 K CA 1.187 57.474 56.287 -0.001 0.000 1.012 178 K CB 0.131 32.631 32.500 -0.000 0.000 0.903 178 K HN 1.114 nan 8.250 nan 0.000 0.485 179 G N 1.808 110.608 108.800 -0.000 0.000 2.213 179 G HA2 -0.293 3.667 3.960 0.000 0.000 0.236 179 G HA3 -0.293 3.667 3.960 0.000 0.000 0.236 179 G C 0.375 175.275 174.900 -0.000 0.000 0.991 179 G CA 0.481 45.581 45.100 0.000 0.000 0.629 179 G HN 0.752 nan 8.290 nan 0.000 0.517 180 S N 0.050 115.749 115.700 -0.001 0.000 2.574 180 S HA 0.449 4.919 4.470 0.000 0.000 0.242 180 S C 1.231 175.830 174.600 -0.002 0.000 0.982 180 S CA 0.797 58.996 58.200 -0.002 0.000 0.977 180 S CB 0.658 63.857 63.200 -0.003 0.000 0.814 180 S HN 0.349 nan 8.310 nan 0.000 0.464 181 E N 2.672 122.872 120.200 -0.001 0.000 2.110 181 E HA -0.041 4.309 4.350 0.000 0.000 0.193 181 E C 1.432 178.031 176.600 -0.001 0.000 0.988 181 E CA 1.092 57.492 56.400 -0.001 0.000 0.804 181 E CB -0.087 29.613 29.700 -0.001 0.000 0.745 181 E HN 0.612 nan 8.360 nan 0.000 0.458 182 K N -0.058 120.342 120.400 -0.000 0.000 2.372 182 K HA 0.154 4.474 4.320 0.000 0.000 0.200 182 K C 1.185 177.785 176.600 0.000 0.000 1.022 182 K CA 0.805 57.092 56.287 0.000 0.000 1.125 182 K CB 0.856 33.357 32.500 0.001 0.000 0.855 182 K HN 0.207 nan 8.250 nan 0.000 0.524 183 T N -2.007 112.547 114.554 -0.000 0.000 3.071 183 T HA 0.080 4.430 4.350 0.000 0.000 0.239 183 T C 1.019 175.718 174.700 -0.001 0.000 0.997 183 T CA -0.233 61.867 62.100 -0.000 0.000 1.134 183 T CB 0.163 69.030 68.868 -0.001 0.000 0.928 183 T HN -0.004 nan 8.240 nan 0.000 0.453 184 R N 2.722 123.221 120.500 -0.002 0.000 2.404 184 R HA 0.358 4.698 4.340 0.000 0.000 0.291 184 R C -1.704 174.595 176.300 -0.002 0.000 1.025 184 R CA -1.872 54.227 56.100 -0.003 0.000 0.991 184 R CB 1.084 31.381 30.300 -0.005 0.000 1.053 184 R HN 0.132 nan 8.270 nan 0.000 0.479 185 P HA 0.018 nan 4.420 nan 0.000 0.240 185 P C -0.724 176.576 177.300 -0.001 0.000 1.190 185 P CA 0.464 63.562 63.100 -0.002 0.000 0.781 185 P CB 0.515 32.214 31.700 -0.002 0.000 0.931 186 S N -1.887 113.814 115.700 0.001 0.000 2.547 186 S HA 0.332 4.802 4.470 0.000 0.000 0.270 186 S C 0.547 175.149 174.600 0.003 0.000 1.150 186 S CA -0.825 57.377 58.200 0.003 0.000 0.850 186 S CB 0.676 63.880 63.200 0.006 0.000 1.118 186 S HN -0.147 nan 8.310 nan 0.000 0.461 187 L N 1.060 122.286 121.223 0.005 0.000 2.093 187 L HA 0.065 4.405 4.340 0.000 0.000 0.208 187 L C 2.965 179.838 176.870 0.005 0.000 1.085 187 L CA 1.258 56.101 54.840 0.004 0.000 0.755 187 L CB -0.401 41.661 42.059 0.005 0.000 0.904 187 L HN 0.822 nan 8.230 nan 0.000 0.435 188 R N 0.240 120.743 120.500 0.006 0.000 2.075 188 R HA -0.164 4.176 4.340 0.000 0.000 0.232 188 R C 2.595 178.898 176.300 0.005 0.000 1.126 188 R CA 1.740 57.844 56.100 0.006 0.000 0.963 188 R CB -0.145 30.160 30.300 0.008 0.000 0.858 188 R HN 0.440 nan 8.270 nan 0.000 0.435 189 S N 0.141 115.843 115.700 0.005 0.000 2.447 189 S HA -0.042 4.428 4.470 0.000 0.000 0.233 189 S C 1.235 175.837 174.600 0.003 0.000 1.006 189 S CA 0.894 59.096 58.200 0.003 0.000 0.957 189 S CB -0.136 63.066 63.200 0.003 0.000 0.773 189 S HN 0.329 nan 8.310 nan 0.000 0.507 190 N N 1.375 120.076 118.700 0.002 0.000 2.314 190 N HA 0.192 4.932 4.740 0.000 0.000 0.200 190 N C 1.133 176.644 175.510 0.002 0.000 1.135 190 N CA 0.714 53.765 53.050 0.002 0.000 0.835 190 N CB 0.351 38.839 38.487 0.001 0.000 0.989 190 N HN 0.703 nan 8.380 nan 0.000 0.478 191 G N 0.362 109.163 108.800 0.002 0.000 2.148 191 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 191 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 191 G C 0.712 175.613 174.900 0.002 0.000 0.981 191 G CA 0.424 45.525 45.100 0.002 0.000 0.670 191 G HN 0.671 nan 8.290 nan 0.000 0.528 192 G N -0.755 108.047 108.800 0.003 0.000 2.256 192 G HA2 -0.208 3.752 3.960 0.000 0.000 0.272 192 G HA3 -0.208 3.752 3.960 0.000 0.000 0.272 192 G C 0.535 175.437 174.900 0.003 0.000 1.076 192 G CA 1.238 46.340 45.100 0.003 0.000 0.882 192 G HN 1.132 nan 8.290 nan 0.000 0.497 193 K N -0.337 120.064 120.400 0.002 0.000 2.402 193 K HA 0.336 4.656 4.320 0.000 0.000 0.204 193 K C 1.723 178.324 176.600 0.002 0.000 1.056 193 K CA 0.065 56.353 56.287 0.002 0.000 1.069 193 K CB 1.004 33.504 32.500 0.001 0.000 0.888 193 K HN 0.428 nan 8.250 nan 0.000 0.546 194 G N 0.000 108.801 108.800 0.002 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.101 45.100 0.002 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925