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 2otl_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWENPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKA 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 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 R N 0.890 121.413 120.500 0.039 0.000 2.640 2 R HA 0.313 4.653 4.340 0.000 0.000 0.270 2 R C 0.914 177.263 176.300 0.082 0.000 1.024 2 R CA 0.843 56.958 56.100 0.024 0.000 1.085 2 R CB 0.336 30.613 30.300 -0.038 0.000 0.963 2 R HN 0.922 nan 8.270 nan 0.000 0.426 3 S N 1.508 117.255 115.700 0.078 0.000 2.632 3 S HA 0.254 4.724 4.470 0.000 0.000 0.267 3 S C 1.184 175.868 174.600 0.140 0.000 1.276 3 S CA -0.332 57.928 58.200 0.101 0.000 0.998 3 S CB 1.744 65.060 63.200 0.194 0.000 0.953 3 S HN 0.669 nan 8.310 nan 0.000 0.547 4 A N 0.620 123.426 122.820 -0.024 0.000 1.969 4 A HA 0.069 4.389 4.320 0.000 0.000 0.218 4 A C 1.781 179.421 177.584 0.093 0.000 1.169 4 A CA 0.985 53.028 52.037 0.010 0.000 0.635 4 A CB -1.297 17.552 19.000 -0.252 0.000 0.810 4 A HN 0.919 nan 8.150 nan 0.000 0.445 5 Y N 1.173 121.556 120.300 0.138 0.000 2.165 5 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 5 Y C 3.051 179.000 175.900 0.082 0.000 1.155 5 Y CA 1.370 59.524 58.100 0.090 0.000 1.164 5 Y CB -0.457 38.028 38.460 0.042 0.000 0.978 5 Y HN 0.481 nan 8.280 nan 0.000 0.513 6 S N -0.418 115.399 115.700 0.196 0.000 2.440 6 S HA -0.281 4.189 4.470 0.000 0.000 0.240 6 S C 1.500 176.052 174.600 -0.079 0.000 1.014 6 S CA 1.442 59.645 58.200 0.004 0.000 0.980 6 S CB -0.975 62.145 63.200 -0.133 0.000 0.775 6 S HN 0.549 nan 8.310 nan 0.000 0.499 7 Y N 1.168 121.511 120.300 0.071 0.000 2.365 7 Y HA 0.304 4.854 4.550 0.000 0.000 0.293 7 Y C 2.278 178.234 175.900 0.093 0.000 1.119 7 Y CA 0.557 58.692 58.100 0.058 0.000 1.203 7 Y CB -0.243 38.234 38.460 0.028 0.000 1.026 7 Y HN 0.254 nan 8.280 nan 0.000 0.549 8 I N -0.337 120.396 120.570 0.272 0.000 2.252 8 I HA -0.271 3.899 4.170 0.000 0.000 0.245 8 I C 2.593 178.883 176.117 0.288 0.000 1.102 8 I CA 1.244 62.712 61.300 0.279 0.000 1.385 8 I CB -0.355 37.788 38.000 0.240 0.000 1.064 8 I HN 0.117 nan 8.210 nan 0.000 0.414 9 R N 1.220 121.828 120.500 0.181 0.000 2.070 9 R HA -0.249 4.091 4.340 0.000 0.000 0.233 9 R C 1.971 178.354 176.300 0.138 0.000 1.137 9 R CA 2.459 58.638 56.100 0.131 0.000 0.945 9 R CB -0.289 30.047 30.300 0.061 0.000 0.845 9 R HN 0.271 nan 8.270 nan 0.000 0.430 10 D N -0.573 119.876 120.400 0.082 0.000 2.144 10 D HA -0.101 4.539 4.640 0.000 0.000 0.199 10 D C 1.726 178.072 176.300 0.077 0.000 0.984 10 D CA 1.351 55.380 54.000 0.049 0.000 0.834 10 D CB 0.043 40.828 40.800 -0.024 0.000 0.955 10 D HN 0.412 nan 8.370 nan 0.000 0.465 11 A N -0.220 122.665 122.820 0.108 0.000 1.877 11 A HA -0.147 4.173 4.320 0.000 0.000 0.216 11 A C 1.777 179.338 177.584 -0.039 0.000 1.186 11 A CA 1.099 53.156 52.037 0.033 0.000 0.620 11 A CB -1.296 17.731 19.000 0.044 0.000 0.822 11 A HN 0.483 nan 8.150 nan 0.000 0.443 12 W N 0.647 121.969 121.300 0.036 0.000 2.961 12 W HA 0.094 4.754 4.660 -0.000 0.000 0.240 12 W C 1.799 178.338 176.519 0.034 0.000 1.305 12 W CA 0.749 58.117 57.345 0.038 0.000 1.465 12 W CB 0.046 29.527 29.460 0.035 0.000 1.135 12 W HN 0.488 nan 8.180 nan 0.000 0.688 13 E N -0.302 120.002 120.200 0.174 0.000 2.285 13 E HA -0.066 4.284 4.350 0.000 0.000 0.194 13 E C 0.412 177.057 176.600 0.076 0.000 0.997 13 E CA 0.619 57.091 56.400 0.120 0.000 0.845 13 E CB -0.026 29.719 29.700 0.075 0.000 0.782 13 E HN 0.151 nan 8.360 nan 0.000 0.491 14 N N 0.558 119.272 118.700 0.023 0.000 2.733 14 N HA 0.081 4.821 4.740 0.000 0.000 0.271 14 N C -2.262 173.188 175.510 -0.100 0.000 1.720 14 N CA -0.772 52.267 53.050 -0.017 0.000 0.803 14 N CB 1.300 39.775 38.487 -0.022 0.000 1.208 14 N HN 0.028 nan 8.380 nan 0.000 0.498 15 P HA -0.109 nan 4.420 nan 0.000 0.227 15 P C 1.057 178.243 177.300 -0.189 0.000 1.145 15 P CA 1.005 63.922 63.100 -0.305 0.000 0.769 15 P CB 0.205 31.786 31.700 -0.198 0.000 0.769 16 G N -1.508 107.236 108.800 -0.093 0.000 3.126 16 G HA2 0.059 4.019 3.960 0.000 0.000 0.224 16 G HA3 0.059 4.019 3.960 0.000 0.000 0.224 16 G C -0.009 174.851 174.900 -0.066 0.000 1.142 16 G CA -0.072 44.993 45.100 -0.058 0.000 0.759 16 G HN 0.175 nan 8.290 nan 0.000 0.550 17 D N -0.531 119.817 120.400 -0.086 0.000 2.374 17 D HA 0.524 5.164 4.640 0.000 0.000 0.239 17 D C 1.002 177.246 176.300 -0.094 0.000 0.991 17 D CA 0.594 54.549 54.000 -0.075 0.000 0.960 17 D CB 1.788 42.555 40.800 -0.055 0.000 1.284 17 D HN 0.245 nan 8.370 nan 0.000 0.512 18 G N 0.708 109.462 108.800 -0.077 0.000 2.578 18 G HA2 -0.351 3.609 3.960 0.000 0.000 0.275 18 G HA3 -0.351 3.609 3.960 0.000 0.000 0.275 18 G C 0.870 175.715 174.900 -0.091 0.000 1.271 18 G CA 0.558 45.612 45.100 -0.076 0.000 0.941 18 G HN 0.552 nan 8.290 nan 0.000 0.564 19 Q N -0.985 118.765 119.800 -0.084 0.000 2.084 19 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 19 Q C 2.809 178.741 176.000 -0.113 0.000 0.978 19 Q CA 1.603 57.355 55.803 -0.084 0.000 0.844 19 Q CB -0.192 28.508 28.738 -0.064 0.000 0.898 19 Q HN 0.485 nan 8.270 nan 0.000 0.426 20 L N 0.961 122.086 121.223 -0.163 0.000 2.081 20 L HA -0.209 4.131 4.340 0.000 0.000 0.212 20 L C 2.138 178.869 176.870 -0.232 0.000 1.080 20 L CA 2.062 56.742 54.840 -0.266 0.000 0.754 20 L CB -0.916 40.868 42.059 -0.457 0.000 0.893 20 L HN 0.152 nan 8.230 nan 0.000 0.433 21 A N -0.938 121.780 122.820 -0.169 0.000 1.858 21 A HA -0.274 4.046 4.320 0.000 0.000 0.216 21 A C 2.344 179.894 177.584 -0.057 0.000 1.190 21 A CA 1.768 53.738 52.037 -0.113 0.000 0.617 21 A CB -0.784 18.158 19.000 -0.097 0.000 0.827 21 A HN 0.575 nan 8.150 nan 0.000 0.443 22 E N -0.424 119.733 120.200 -0.071 0.000 2.110 22 E HA -0.162 4.189 4.350 0.000 0.000 0.193 22 E C 1.977 178.595 176.600 0.030 0.000 0.988 22 E CA 0.881 57.259 56.400 -0.037 0.000 0.804 22 E CB -0.174 29.477 29.700 -0.082 0.000 0.745 22 E HN 0.604 nan 8.360 nan 0.000 0.458 23 L N 0.551 121.749 121.223 -0.041 0.000 2.017 23 L HA -0.227 4.113 4.340 0.000 0.000 0.208 23 L C 2.670 179.468 176.870 -0.120 0.000 1.073 23 L CA 1.153 55.953 54.840 -0.066 0.000 0.745 23 L CB -0.231 41.777 42.059 -0.085 0.000 0.894 23 L HN 0.257 nan 8.230 nan 0.000 0.432 24 Q N -1.184 118.538 119.800 -0.130 0.000 2.046 24 Q HA -0.275 4.065 4.340 0.000 0.000 0.200 24 Q C 1.797 177.707 176.000 -0.149 0.000 0.975 24 Q CA 1.907 57.593 55.803 -0.195 0.000 0.836 24 Q CB -0.694 27.974 28.738 -0.117 0.000 0.896 24 Q HN 0.602 nan 8.270 nan 0.000 0.428 25 W N 2.083 123.269 121.300 -0.189 0.000 2.325 25 W HA -0.263 4.397 4.660 -0.000 0.000 0.299 25 W C 2.000 178.413 176.519 -0.176 0.000 1.215 25 W CA 2.074 59.332 57.345 -0.145 0.000 1.244 25 W CB 0.036 29.435 29.460 -0.102 0.000 1.140 25 W HN 0.244 nan 8.180 nan 0.000 0.523 26 Q N -0.517 119.288 119.800 0.009 0.000 1.984 26 Q HA -0.130 4.210 4.340 0.000 0.000 0.196 26 Q C 2.371 178.147 176.000 -0.374 0.000 0.975 26 Q CA 1.412 57.120 55.803 -0.158 0.000 0.827 26 Q CB -0.568 28.163 28.738 -0.011 0.000 0.894 26 Q HN 0.221 nan 8.270 nan 0.000 0.438 27 R N 0.864 121.084 120.500 -0.467 0.000 2.112 27 R HA -0.233 4.107 4.340 0.000 0.000 0.242 27 R C 2.304 177.891 176.300 -1.188 0.000 1.137 27 R CA 1.916 57.507 56.100 -0.849 0.000 0.944 27 R CB -0.319 29.302 30.300 -1.131 0.000 0.857 27 R HN 0.385 nan 8.270 nan 0.000 0.435 28 Q N 0.214 119.384 119.800 -1.050 0.000 2.197 28 Q HA -0.239 4.101 4.340 0.000 0.000 0.207 28 Q C 2.149 177.912 176.000 -0.395 0.000 0.984 28 Q CA 1.456 56.789 55.803 -0.784 0.000 0.869 28 Q CB -0.062 28.414 28.738 -0.438 0.000 0.906 28 Q HN 0.497 nan 8.270 nan 0.000 0.426 29 Q N 0.368 119.923 119.800 -0.408 0.000 2.084 29 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 29 Q C 1.699 177.603 176.000 -0.160 0.000 0.978 29 Q CA 1.287 56.920 55.803 -0.283 0.000 0.844 29 Q CB 0.076 28.586 28.738 -0.380 0.000 0.898 29 Q HN 0.439 nan 8.270 nan 0.000 0.426 30 E N -0.633 119.455 120.200 -0.187 0.000 2.112 30 E HA -0.143 4.207 4.350 0.000 0.000 0.190 30 E C 1.620 178.286 176.600 0.110 0.000 0.979 30 E CA 0.516 56.889 56.400 -0.044 0.000 0.814 30 E CB 0.026 29.700 29.700 -0.043 0.000 0.762 30 E HN 0.401 nan 8.360 nan 0.000 0.460 31 W N 1.376 122.565 121.300 -0.185 0.000 2.363 31 W HA -0.086 4.574 4.660 0.000 0.000 0.296 31 W C 1.934 178.481 176.519 0.047 0.000 1.212 31 W CA 0.688 57.905 57.345 -0.213 0.000 1.260 31 W CB -0.604 28.419 29.460 -0.728 0.000 1.131 31 W HN 0.036 nan 8.180 nan 0.000 0.530 32 R N -0.053 120.638 120.500 0.319 0.000 2.237 32 R HA -0.073 4.267 4.340 0.000 0.000 0.219 32 R C 1.274 177.691 176.300 0.196 0.000 1.080 32 R CA 0.941 57.241 56.100 0.334 0.000 0.995 32 R CB -0.297 30.151 30.300 0.246 0.000 0.875 32 R HN 0.120 nan 8.270 nan 0.000 0.462 33 N N 0.420 119.206 118.700 0.144 0.000 2.254 33 N HA 0.023 4.763 4.740 0.000 0.000 0.190 33 N C -0.139 175.429 175.510 0.097 0.000 1.107 33 N CA 0.322 53.429 53.050 0.095 0.000 0.869 33 N CB 0.546 39.066 38.487 0.056 0.000 0.983 33 N HN 0.328 nan 8.380 nan 0.000 0.487 34 E N 0.006 120.284 120.200 0.131 0.000 2.322 34 E HA 0.408 4.758 4.350 0.000 0.000 0.257 34 E C 0.626 177.286 176.600 0.101 0.000 1.155 34 E CA -0.634 55.829 56.400 0.105 0.000 0.936 34 E CB 0.881 30.643 29.700 0.102 0.000 1.130 34 E HN 0.051 nan 8.360 nan 0.000 0.465 35 G N -0.519 108.322 108.800 0.068 0.000 2.588 35 G HA2 0.296 4.256 3.960 0.000 0.000 0.281 35 G HA3 0.296 4.256 3.960 0.000 0.000 0.281 35 G C 0.759 175.695 174.900 0.061 0.000 1.236 35 G CA 0.140 45.272 45.100 0.054 0.000 0.969 35 G HN 0.519 nan 8.290 nan 0.000 0.504 36 A N -1.119 121.723 122.820 0.037 0.000 1.873 36 A HA 0.074 4.394 4.320 0.000 0.000 0.218 36 A C 1.069 178.669 177.584 0.028 0.000 1.193 36 A CA 1.569 53.622 52.037 0.028 0.000 0.629 36 A CB -0.604 18.398 19.000 0.003 0.000 0.826 36 A HN 0.685 nan 8.150 nan 0.000 0.447 37 V N 1.032 120.953 119.914 0.012 0.000 2.384 37 V HA 0.430 4.550 4.120 0.000 0.000 0.287 37 V C -0.921 175.191 176.094 0.030 0.000 1.020 37 V CA -0.648 61.664 62.300 0.020 0.000 0.850 37 V CB 1.509 33.326 31.823 -0.010 0.000 0.987 37 V HN 0.403 nan 8.190 nan 0.000 0.436 38 E N 3.865 124.088 120.200 0.037 0.000 2.255 38 E HA 0.318 4.668 4.350 0.000 0.000 0.256 38 E C -0.473 176.161 176.600 0.057 0.000 0.887 38 E CA -0.689 55.731 56.400 0.034 0.000 0.782 38 E CB 2.400 32.090 29.700 -0.018 0.000 1.214 38 E HN 0.614 nan 8.360 nan 0.000 0.417 39 R N 3.796 124.372 120.500 0.126 0.000 2.537 39 R HA 0.297 4.637 4.340 0.000 0.000 0.280 39 R C 0.112 176.440 176.300 0.046 0.000 1.058 39 R CA 0.009 56.180 56.100 0.118 0.000 1.057 39 R CB 0.262 30.674 30.300 0.187 0.000 0.973 39 R HN 0.573 nan 8.270 nan 0.000 0.438 40 I N 0.484 121.062 120.570 0.014 0.000 2.582 40 I HA 0.310 4.480 4.170 0.000 0.000 0.292 40 I C 0.299 176.429 176.117 0.023 0.000 1.066 40 I CA -0.904 60.404 61.300 0.014 0.000 1.053 40 I CB 2.485 40.482 38.000 -0.005 0.000 1.241 40 I HN 0.673 nan 8.210 nan 0.000 0.421 41 E N 2.955 123.176 120.200 0.036 0.000 2.077 41 E HA -0.019 4.331 4.350 0.000 0.000 0.193 41 E C 0.003 176.641 176.600 0.063 0.000 0.989 41 E CA 1.098 57.525 56.400 0.046 0.000 0.800 41 E CB 0.273 30.000 29.700 0.045 0.000 0.746 41 E HN 0.462 nan 8.360 nan 0.000 0.452 42 R N 0.581 121.112 120.500 0.050 0.000 2.621 42 R HA 0.360 4.700 4.340 0.000 0.000 0.292 42 R C -2.650 173.647 176.300 -0.004 0.000 0.969 42 R CA -2.525 53.597 56.100 0.037 0.000 0.887 42 R CB 1.049 31.379 30.300 0.050 0.000 1.180 42 R HN -0.068 nan 8.270 nan 0.000 0.450 43 P HA 0.104 nan 4.420 nan 0.000 0.268 43 P C 0.399 177.693 177.300 -0.011 0.000 1.204 43 P CA 0.081 63.127 63.100 -0.090 0.000 0.768 43 P CB 0.627 32.126 31.700 -0.334 0.000 0.842 44 T N 1.878 116.477 114.554 0.076 0.000 2.995 44 T HA -0.028 4.322 4.350 0.000 0.000 0.269 44 T C 0.642 175.357 174.700 0.025 0.000 1.091 44 T CA 1.090 63.265 62.100 0.124 0.000 1.128 44 T CB -0.165 68.847 68.868 0.239 0.000 0.891 44 T HN 0.356 nan 8.240 nan 0.000 0.492 45 R N 0.876 121.274 120.500 -0.172 0.000 2.494 45 R HA 0.406 4.746 4.340 0.000 0.000 0.284 45 R C 0.658 176.720 176.300 -0.397 0.000 1.525 45 R CA -0.219 55.645 56.100 -0.392 0.000 1.460 45 R CB 0.443 30.245 30.300 -0.830 0.000 1.134 45 R HN 0.175 nan 8.270 nan 0.000 0.592 46 L N 1.751 122.862 121.223 -0.187 0.000 2.013 46 L HA -0.321 4.019 4.340 0.000 0.000 0.212 46 L C 2.101 178.841 176.870 -0.217 0.000 1.073 46 L CA 2.065 56.803 54.840 -0.169 0.000 0.753 46 L CB -0.143 41.947 42.059 0.053 0.000 0.890 46 L HN 0.657 nan 8.230 nan 0.000 0.432 47 D N -0.231 120.089 120.400 -0.132 0.000 2.106 47 D HA -0.317 4.323 4.640 0.000 0.000 0.191 47 D C 1.973 178.119 176.300 -0.257 0.000 0.997 47 D CA 1.634 55.526 54.000 -0.180 0.000 0.834 47 D CB -0.374 40.408 40.800 -0.030 0.000 0.956 47 D HN 0.108 nan 8.370 nan 0.000 0.448 48 K N 1.257 121.449 120.400 -0.347 0.000 2.032 48 K HA -0.051 4.269 4.320 0.000 0.000 0.209 48 K C 2.213 178.569 176.600 -0.406 0.000 1.048 48 K CA 1.889 57.913 56.287 -0.439 0.000 0.927 48 K CB -0.798 31.235 32.500 -0.777 0.000 0.712 48 K HN 0.214 nan 8.250 nan 0.000 0.441 49 A N 0.896 123.422 122.820 -0.489 0.000 1.841 49 A HA -0.202 4.118 4.320 0.000 0.000 0.216 49 A C 2.166 179.718 177.584 -0.053 0.000 1.199 49 A CA 2.024 53.903 52.037 -0.264 0.000 0.621 49 A CB -0.640 18.055 19.000 -0.509 0.000 0.835 49 A HN 0.374 nan 8.150 nan 0.000 0.445 50 R N -0.680 119.769 120.500 -0.085 0.000 2.091 50 R HA -0.117 4.223 4.340 0.000 0.000 0.238 50 R C 2.620 178.890 176.300 -0.050 0.000 1.136 50 R CA 1.474 57.571 56.100 -0.004 0.000 0.959 50 R CB -0.514 29.696 30.300 -0.151 0.000 0.856 50 R HN 0.549 nan 8.270 nan 0.000 0.437 51 S N 0.756 116.389 115.700 -0.111 0.000 2.382 51 S HA -0.164 4.306 4.470 0.000 0.000 0.228 51 S C 1.724 176.308 174.600 -0.027 0.000 1.027 51 S CA 1.260 59.411 58.200 -0.081 0.000 0.991 51 S CB 0.039 63.178 63.200 -0.102 0.000 0.823 51 S HN 0.350 nan 8.310 nan 0.000 0.469 52 Q N -0.745 119.050 119.800 -0.008 0.000 2.444 52 Q HA 0.218 4.558 4.340 0.000 0.000 0.206 52 Q C 1.263 177.317 176.000 0.088 0.000 0.948 52 Q CA 0.485 56.316 55.803 0.046 0.000 0.946 52 Q CB 0.374 29.156 28.738 0.074 0.000 1.027 52 Q HN 0.714 nan 8.270 nan 0.000 0.513 53 G N 0.091 108.943 108.800 0.088 0.000 2.227 53 G HA2 -0.271 3.689 3.960 0.000 0.000 0.168 53 G HA3 -0.271 3.689 3.960 0.000 0.000 0.168 53 G C -0.291 174.668 174.900 0.097 0.000 1.006 53 G CA -0.435 44.727 45.100 0.103 0.000 0.684 53 G HN 0.384 nan 8.290 nan 0.000 0.489 54 Y N 2.029 122.318 120.300 -0.018 0.000 2.457 54 Y HA 0.544 5.094 4.550 0.000 0.000 0.341 54 Y C 0.369 176.243 175.900 -0.044 0.000 1.240 54 Y CA 0.582 58.663 58.100 -0.032 0.000 1.437 54 Y CB 0.573 39.017 38.460 -0.027 0.000 1.328 54 Y HN 0.091 nan 8.280 nan 0.000 0.588 55 K N 3.805 123.713 120.400 -0.819 0.000 2.550 55 K HA 0.523 4.843 4.320 0.000 0.000 0.252 55 K C -1.461 174.610 176.600 -0.881 0.000 0.943 55 K CA -0.824 55.120 56.287 -0.573 0.000 0.806 55 K CB 1.839 34.156 32.500 -0.306 0.000 1.289 55 K HN 0.704 nan 8.250 nan 0.000 0.435 56 A N 3.694 126.256 122.820 -0.430 0.000 2.899 56 A HA 0.139 4.459 4.320 0.000 0.000 0.287 56 A C -0.135 177.331 177.584 -0.197 0.000 1.715 56 A CA 0.601 52.503 52.037 -0.224 0.000 1.393 56 A CB -0.411 18.603 19.000 0.024 0.000 1.070 56 A HN 0.668 nan 8.150 nan 0.000 0.587 57 K N 1.094 121.334 120.400 -0.267 0.000 2.499 57 K HA 0.358 4.678 4.320 0.000 0.000 0.277 57 K C -0.796 175.666 176.600 -0.230 0.000 1.025 57 K CA -0.712 55.450 56.287 -0.208 0.000 0.900 57 K CB 1.159 33.532 32.500 -0.211 0.000 1.494 57 K HN 0.611 nan 8.250 nan 0.000 0.442 58 Q N 0.191 119.842 119.800 -0.248 0.000 2.296 58 Q HA 0.272 4.612 4.340 0.000 0.000 0.262 58 Q C 0.380 176.082 176.000 -0.497 0.000 0.981 58 Q CA 1.040 56.612 55.803 -0.383 0.000 0.905 58 Q CB 1.059 29.507 28.738 -0.482 0.000 1.186 58 Q HN 0.935 nan 8.270 nan 0.000 0.399 59 G N 1.463 110.008 108.800 -0.425 0.000 2.176 59 G HA2 -0.224 3.736 3.960 0.000 0.000 0.232 59 G HA3 -0.224 3.736 3.960 0.000 0.000 0.232 59 G C -0.068 174.696 174.900 -0.227 0.000 0.986 59 G CA -0.248 44.666 45.100 -0.309 0.000 0.643 59 G HN 0.479 nan 8.290 nan 0.000 0.522 60 V N 1.429 121.201 119.914 -0.237 0.000 2.370 60 V HA 0.760 4.880 4.120 0.000 0.000 0.279 60 V C 0.083 176.082 176.094 -0.157 0.000 1.029 60 V CA -0.500 61.669 62.300 -0.218 0.000 0.870 60 V CB 1.420 33.044 31.823 -0.332 0.000 0.984 60 V HN 0.279 nan 8.190 nan 0.000 0.451 61 I N 4.877 125.360 120.570 -0.145 0.000 2.785 61 I HA 0.653 4.823 4.170 0.000 0.000 0.302 61 I C -0.357 175.693 176.117 -0.112 0.000 1.069 61 I CA -0.438 60.765 61.300 -0.162 0.000 1.045 61 I CB 2.368 40.160 38.000 -0.346 0.000 1.236 61 I HN 0.297 nan 8.210 nan 0.000 0.429 62 V N 3.220 123.083 119.914 -0.084 0.000 2.823 62 V HA 0.975 5.096 4.120 0.000 0.000 0.312 62 V C -0.656 175.379 176.094 -0.099 0.000 1.072 62 V CA -0.723 61.538 62.300 -0.066 0.000 0.937 62 V CB 1.800 33.621 31.823 -0.002 0.000 1.013 62 V HN 0.882 nan 8.190 nan 0.000 0.430 63 A N 3.208 125.972 122.820 -0.093 0.000 2.517 63 A HA 0.781 5.101 4.320 0.000 0.000 0.297 63 A C -0.893 176.640 177.584 -0.084 0.000 1.050 63 A CA -0.725 51.292 52.037 -0.033 0.000 0.694 63 A CB 1.648 20.713 19.000 0.109 0.000 1.277 63 A HN 0.808 nan 8.150 nan 0.000 0.400 64 R N 1.630 122.060 120.500 -0.116 0.000 2.349 64 R HA 0.667 5.007 4.340 0.000 0.000 0.299 64 R C -1.438 174.823 176.300 -0.066 0.000 1.027 64 R CA -0.185 55.803 56.100 -0.186 0.000 0.958 64 R CB 1.007 31.063 30.300 -0.406 0.000 1.047 64 R HN 0.515 nan 8.270 nan 0.000 0.468 65 V N 3.374 123.283 119.914 -0.008 0.000 2.656 65 V HA 0.356 4.476 4.120 0.000 0.000 0.307 65 V C -0.576 175.561 176.094 0.072 0.000 1.051 65 V CA -0.806 61.516 62.300 0.038 0.000 0.893 65 V CB 1.943 33.772 31.823 0.011 0.000 0.999 65 V HN 0.964 nan 8.190 nan 0.000 0.426 66 S N 3.512 119.226 115.700 0.022 0.000 2.472 66 S HA 0.890 5.360 4.470 0.000 0.000 0.303 66 S C -0.912 173.594 174.600 -0.157 0.000 1.099 66 S CA -0.651 57.437 58.200 -0.186 0.000 1.077 66 S CB 1.848 64.830 63.200 -0.363 0.000 1.031 66 S HN 0.472 nan 8.310 nan 0.000 0.487 67 V N 3.417 123.216 119.914 -0.190 0.000 2.823 67 V HA 0.615 4.735 4.120 0.000 0.000 0.312 67 V C 0.144 176.142 176.094 -0.160 0.000 1.072 67 V CA -1.152 61.074 62.300 -0.125 0.000 0.937 67 V CB 1.986 33.768 31.823 -0.067 0.000 1.013 67 V HN 1.093 nan 8.190 nan 0.000 0.430 68 R N 2.960 123.393 120.500 -0.113 0.000 2.694 68 R HA 0.272 4.612 4.340 0.000 0.000 0.268 68 R C -0.512 175.739 176.300 -0.082 0.000 1.061 68 R CA -0.102 55.936 56.100 -0.104 0.000 1.133 68 R CB 0.103 30.363 30.300 -0.066 0.000 1.020 68 R HN 0.662 nan 8.270 nan 0.000 0.475 69 K N 0.616 120.970 120.400 -0.077 0.000 2.098 69 K HA 0.521 4.841 4.320 0.000 0.000 0.257 69 K C 0.083 176.667 176.600 -0.026 0.000 0.999 69 K CA 0.396 56.655 56.287 -0.046 0.000 0.924 69 K CB 0.999 33.474 32.500 -0.042 0.000 1.028 69 K HN 0.942 nan 8.250 nan 0.000 0.466 70 G N 0.340 109.133 108.800 -0.012 0.000 2.483 70 G HA2 -0.204 3.756 3.960 0.000 0.000 0.521 70 G HA3 -0.204 3.756 3.960 0.000 0.000 0.521 70 G C -0.181 174.717 174.900 -0.004 0.000 1.278 70 G CA -0.383 44.713 45.100 -0.006 0.000 0.965 70 G HN 0.714 nan 8.290 nan 0.000 0.504 71 S N -0.115 115.585 115.700 -0.001 0.000 2.632 71 S HA 0.677 5.147 4.470 0.000 0.000 0.254 71 S C 1.111 175.710 174.600 -0.001 0.000 1.291 71 S CA 0.939 59.139 58.200 0.001 0.000 0.974 71 S CB 0.497 63.699 63.200 0.004 0.000 1.016 71 S HN 2.464 nan 8.310 nan 0.000 0.579 72 A N 0.215 123.036 122.820 0.001 0.000 2.425 72 A HA 0.494 4.814 4.320 0.000 0.000 0.249 72 A C 0.200 177.784 177.584 0.000 0.000 1.084 72 A CA -0.514 51.523 52.037 0.001 0.000 0.781 72 A CB -0.261 18.742 19.000 0.004 0.000 1.019 72 A HN 0.678 nan 8.150 nan 0.000 0.490 73 R N 1.638 122.137 120.500 -0.002 0.000 3.266 73 R HA 0.193 4.533 4.340 0.000 0.000 0.224 73 R C -0.079 176.221 176.300 -0.000 0.000 1.525 73 R CA 0.327 56.425 56.100 -0.003 0.000 1.364 73 R CB -0.101 30.195 30.300 -0.006 0.000 1.276 73 R HN 0.619 nan 8.270 nan 0.000 0.660 74 K N 1.685 122.087 120.400 0.003 0.000 2.138 74 K HA 0.343 4.663 4.320 0.000 0.000 0.263 74 K C -0.286 176.317 176.600 0.005 0.000 0.965 74 K CA -0.724 55.567 56.287 0.007 0.000 0.868 74 K CB 1.058 33.566 32.500 0.013 0.000 1.083 74 K HN 0.320 nan 8.250 nan 0.000 0.443 75 R N 2.904 123.407 120.500 0.005 0.000 2.308 75 R HA 0.168 4.508 4.340 0.000 0.000 0.305 75 R C 0.305 176.606 176.300 0.002 0.000 1.053 75 R CA -0.510 55.589 56.100 -0.003 0.000 0.957 75 R CB 1.089 31.387 30.300 -0.004 0.000 1.022 75 R HN 0.517 nan 8.270 nan 0.000 0.461 76 R N 2.775 123.261 120.500 -0.024 0.000 2.738 76 R HA -0.023 4.317 4.340 0.000 0.000 0.268 76 R C 0.320 176.579 176.300 -0.069 0.000 1.062 76 R CA -0.356 55.715 56.100 -0.049 0.000 1.158 76 R CB 0.510 30.729 30.300 -0.135 0.000 1.046 76 R HN 0.684 nan 8.270 nan 0.000 0.493 77 H N 1.952 121.022 119.070 -0.001 0.000 2.928 77 H HA 0.020 4.576 4.556 0.000 0.000 0.338 77 H C -0.634 174.693 175.328 -0.001 0.000 1.047 77 H CA 0.257 56.305 56.048 -0.001 0.000 1.435 77 H CB 0.695 30.457 29.762 -0.001 0.000 1.428 77 H HN 0.567 nan 8.280 nan 0.000 0.590 78 K N 1.722 122.149 120.400 0.046 0.000 2.414 78 K HA 0.453 4.773 4.320 0.000 0.000 0.204 78 K C -0.350 176.282 176.600 0.053 0.000 1.026 78 K CA 0.082 56.373 56.287 0.006 0.000 1.108 78 K CB 0.957 33.454 32.500 -0.005 0.000 0.855 78 K HN 0.733 nan 8.250 nan 0.000 0.517 79 A N -0.161 122.731 122.820 0.120 0.000 2.568 79 A HA 0.658 4.978 4.320 0.000 0.000 0.291 79 A C -0.562 177.097 177.584 0.125 0.000 1.159 79 A CA -0.621 51.473 52.037 0.094 0.000 0.679 79 A CB 0.393 19.426 19.000 0.055 0.000 1.285 79 A HN 0.137 nan 8.150 nan 0.000 0.428 80 G N -0.195 108.641 108.800 0.060 0.000 2.265 80 G HA2 0.463 4.423 3.960 0.000 0.000 0.240 80 G HA3 0.463 4.423 3.960 0.000 0.000 0.240 80 G C -0.257 174.621 174.900 -0.038 0.000 1.270 80 G CA 0.338 45.449 45.100 0.019 0.000 0.901 80 G HN 0.652 nan 8.290 nan 0.000 0.507 81 R N -0.012 120.412 120.500 -0.126 0.000 2.584 81 R HA 0.300 4.640 4.340 0.000 0.000 0.276 81 R C 0.191 176.386 176.300 -0.176 0.000 1.046 81 R CA -0.889 55.092 56.100 -0.198 0.000 0.906 81 R CB 1.304 31.347 30.300 -0.427 0.000 1.215 81 R HN 0.836 nan 8.270 nan 0.000 0.449 82 R N 1.103 121.533 120.500 -0.115 0.000 2.641 82 R HA 0.194 4.534 4.340 0.000 0.000 0.269 82 R C 0.726 176.968 176.300 -0.098 0.000 1.074 82 R CA 0.315 56.365 56.100 -0.083 0.000 1.133 82 R CB 0.658 30.927 30.300 -0.052 0.000 1.029 82 R HN 0.789 nan 8.270 nan 0.000 0.488 83 S N 1.288 116.947 115.700 -0.069 0.000 2.400 83 S HA -0.264 4.206 4.470 0.000 0.000 0.234 83 S C 1.647 176.217 174.600 -0.050 0.000 1.049 83 S CA 1.292 59.459 58.200 -0.055 0.000 1.039 83 S CB -0.278 62.905 63.200 -0.028 0.000 0.856 83 S HN 0.686 nan 8.310 nan 0.000 0.465 84 K N 1.139 121.514 120.400 -0.043 0.000 2.103 84 K HA 0.011 4.331 4.320 0.000 0.000 0.207 84 K C 1.346 177.923 176.600 -0.038 0.000 1.048 84 K CA 0.975 57.243 56.287 -0.032 0.000 0.930 84 K CB -0.203 32.282 32.500 -0.026 0.000 0.716 84 K HN 0.385 nan 8.250 nan 0.000 0.444 85 R N 0.482 120.944 120.500 -0.065 0.000 2.515 85 R HA 0.134 4.474 4.340 0.000 0.000 0.294 85 R C 0.924 177.157 176.300 -0.113 0.000 1.021 85 R CA 0.075 56.133 56.100 -0.070 0.000 1.081 85 R CB 0.323 30.581 30.300 -0.071 0.000 1.263 85 R HN 0.307 nan 8.270 nan 0.000 0.557 86 Q N -0.060 119.672 119.800 -0.114 0.000 2.319 86 Q HA 0.158 4.498 4.340 0.000 0.000 0.202 86 Q C 0.724 176.779 176.000 0.092 0.000 0.896 86 Q CA -0.074 55.664 55.803 -0.109 0.000 0.942 86 Q CB 1.028 29.694 28.738 -0.120 0.000 1.083 86 Q HN 0.232 nan 8.270 nan 0.000 0.510 87 G N -0.226 108.602 108.800 0.046 0.000 2.594 87 G HA2 0.269 4.229 3.960 0.000 0.000 0.243 87 G HA3 0.269 4.229 3.960 0.000 0.000 0.243 87 G C 0.446 175.385 174.900 0.065 0.000 1.229 87 G CA -0.237 44.894 45.100 0.052 0.000 0.843 87 G HN 0.080 nan 8.290 nan 0.000 0.578 88 V N -0.241 119.701 119.914 0.047 0.000 3.744 88 V HA -0.006 4.114 4.120 0.000 0.000 0.183 88 V C 2.607 178.715 176.094 0.022 0.000 1.397 88 V CA 1.235 63.556 62.300 0.036 0.000 1.244 88 V CB -0.329 31.513 31.823 0.031 0.000 1.227 88 V HN 0.685 nan 8.190 nan 0.000 0.569 89 T N 0.922 115.487 114.554 0.020 0.000 2.652 89 T HA -0.186 4.164 4.350 0.000 0.000 0.267 89 T C 1.719 176.426 174.700 0.012 0.000 1.039 89 T CA 1.886 63.995 62.100 0.014 0.000 1.153 89 T CB -0.208 68.668 68.868 0.013 0.000 0.863 89 T HN 0.294 nan 8.240 nan 0.000 0.428 90 R N 0.243 120.751 120.500 0.014 0.000 2.310 90 R HA 0.275 4.615 4.340 0.000 0.000 0.202 90 R C 0.097 176.404 176.300 0.011 0.000 0.933 90 R CA -0.028 56.078 56.100 0.011 0.000 1.054 90 R CB -0.150 30.157 30.300 0.011 0.000 0.985 90 R HN 0.406 nan 8.270 nan 0.000 0.489 91 I N 2.045 122.622 120.570 0.012 0.000 2.471 91 I HA 0.008 4.178 4.170 0.000 0.000 0.286 91 I C 0.703 176.825 176.117 0.009 0.000 1.079 91 I CA 0.164 61.471 61.300 0.011 0.000 1.398 91 I CB 1.080 39.088 38.000 0.014 0.000 1.403 91 I HN 0.056 nan 8.210 nan 0.000 0.530 92 T N 4.008 118.567 114.554 0.007 0.000 2.932 92 T HA 0.557 4.907 4.350 0.000 0.000 0.289 92 T C 0.054 174.757 174.700 0.005 0.000 1.039 92 T CA -1.207 60.896 62.100 0.006 0.000 1.024 92 T CB 1.667 70.538 68.868 0.006 0.000 1.090 92 T HN 0.362 nan 8.240 nan 0.000 0.496 93 R N 0.760 121.261 120.500 0.003 0.000 2.637 93 R HA 0.361 4.701 4.340 0.000 0.000 0.269 93 R C 1.101 177.402 176.300 0.002 0.000 1.089 93 R CA -0.591 55.511 56.100 0.002 0.000 1.177 93 R CB 0.681 30.981 30.300 -0.000 0.000 1.091 93 R HN 0.745 nan 8.270 nan 0.000 0.540 94 R N 0.468 120.969 120.500 0.002 0.000 2.300 94 R HA 0.095 4.435 4.340 0.000 0.000 0.199 94 R C 0.233 176.532 176.300 -0.002 0.000 0.920 94 R CA 0.504 56.604 56.100 0.001 0.000 1.046 94 R CB 0.306 30.608 30.300 0.003 0.000 0.984 94 R HN 0.273 nan 8.270 nan 0.000 0.493 95 K N 1.968 122.365 120.400 -0.005 0.000 2.138 95 K HA 0.074 4.394 4.320 0.000 0.000 0.263 95 K C -0.675 175.914 176.600 -0.018 0.000 0.965 95 K CA -0.667 55.612 56.287 -0.012 0.000 0.868 95 K CB 1.273 33.766 32.500 -0.013 0.000 1.083 95 K HN 0.012 nan 8.250 nan 0.000 0.443 96 D N 2.291 122.675 120.400 -0.027 0.000 2.312 96 D HA 0.055 4.695 4.640 0.000 0.000 0.248 96 D C 1.236 177.503 176.300 -0.055 0.000 1.086 96 D CA -0.414 53.570 54.000 -0.028 0.000 0.948 96 D CB 0.921 41.710 40.800 -0.018 0.000 1.162 96 D HN 0.401 nan 8.370 nan 0.000 0.446 97 I N 0.023 120.568 120.570 -0.041 0.000 2.236 97 I HA -0.369 3.801 4.170 0.000 0.000 0.249 97 I C 2.640 178.640 176.117 -0.195 0.000 1.102 97 I CA 1.565 62.828 61.300 -0.060 0.000 1.365 97 I CB -0.317 37.692 38.000 0.015 0.000 1.051 97 I HN 0.544 nan 8.210 nan 0.000 0.420 98 Q N 1.015 120.627 119.800 -0.314 0.000 2.096 98 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 98 Q C 2.328 178.109 176.000 -0.366 0.000 0.982 98 Q CA 1.770 57.167 55.803 -0.675 0.000 0.850 98 Q CB -0.060 28.400 28.738 -0.462 0.000 0.901 98 Q HN 0.309 nan 8.270 nan 0.000 0.422 99 R N -0.799 119.578 120.500 -0.204 0.000 2.092 99 R HA -0.086 4.254 4.340 0.000 0.000 0.231 99 R C 2.077 178.303 176.300 -0.124 0.000 1.119 99 R CA 1.277 57.293 56.100 -0.141 0.000 0.970 99 R CB -0.012 30.235 30.300 -0.089 0.000 0.864 99 R HN 0.189 nan 8.270 nan 0.000 0.440 100 V N 0.386 120.234 119.914 -0.110 0.000 2.427 100 V HA -0.166 3.954 4.120 0.000 0.000 0.248 100 V C 2.310 178.354 176.094 -0.083 0.000 1.051 100 V CA 1.787 64.043 62.300 -0.072 0.000 1.048 100 V CB -0.635 31.156 31.823 -0.053 0.000 0.666 100 V HN 0.479 nan 8.190 nan 0.000 0.456 101 A N -0.100 122.641 122.820 -0.131 0.000 1.902 101 A HA -0.226 4.094 4.320 0.000 0.000 0.217 101 A C 2.187 179.707 177.584 -0.106 0.000 1.181 101 A CA 1.783 53.751 52.037 -0.115 0.000 0.623 101 A CB -0.436 18.466 19.000 -0.164 0.000 0.818 101 A HN 0.617 nan 8.150 nan 0.000 0.443 102 E N -0.264 119.847 120.200 -0.148 0.000 2.110 102 E HA -0.206 4.144 4.350 0.000 0.000 0.193 102 E C 1.983 178.495 176.600 -0.146 0.000 0.988 102 E CA 1.337 57.652 56.400 -0.141 0.000 0.804 102 E CB -0.188 29.415 29.700 -0.163 0.000 0.745 102 E HN 0.737 nan 8.360 nan 0.000 0.458 103 E N 0.637 120.751 120.200 -0.144 0.000 2.072 103 E HA -0.132 4.218 4.350 0.000 0.000 0.191 103 E C 2.176 178.791 176.600 0.025 0.000 0.985 103 E CA 0.577 56.902 56.400 -0.126 0.000 0.801 103 E CB -0.017 29.676 29.700 -0.011 0.000 0.750 103 E HN 0.141 nan 8.360 nan 0.000 0.452 104 R N 0.457 120.967 120.500 0.017 0.000 2.096 104 R HA -0.118 4.222 4.340 0.000 0.000 0.235 104 R C 2.321 178.644 176.300 0.037 0.000 1.127 104 R CA 1.124 57.243 56.100 0.032 0.000 0.968 104 R CB -0.248 30.055 30.300 0.005 0.000 0.861 104 R HN 0.102 nan 8.270 nan 0.000 0.440 105 A N 0.171 123.016 122.820 0.041 0.000 1.855 105 A HA -0.155 4.165 4.320 0.000 0.000 0.215 105 A C 2.166 179.868 177.584 0.198 0.000 1.191 105 A CA 1.666 53.776 52.037 0.122 0.000 0.613 105 A CB -0.690 18.373 19.000 0.105 0.000 0.829 105 A HN 0.284 nan 8.150 nan 0.000 0.442 106 S N -0.818 114.948 115.700 0.110 0.000 2.400 106 S HA -0.173 4.297 4.470 0.000 0.000 0.232 106 S C 2.128 176.869 174.600 0.236 0.000 1.025 106 S CA 1.495 59.776 58.200 0.135 0.000 0.993 106 S CB -0.348 62.793 63.200 -0.098 0.000 0.808 106 S HN 0.580 nan 8.310 nan 0.000 0.478 107 R N -0.303 120.335 120.500 0.230 0.000 2.153 107 R HA 0.018 4.358 4.340 0.000 0.000 0.218 107 R C 2.211 178.523 176.300 0.020 0.000 1.072 107 R CA 1.547 57.755 56.100 0.180 0.000 0.990 107 R CB -0.479 29.915 30.300 0.156 0.000 0.889 107 R HN 0.372 nan 8.270 nan 0.000 0.452 108 T N 0.040 114.549 114.554 -0.076 0.000 2.867 108 T HA -0.047 4.303 4.350 0.000 0.000 0.268 108 T C 0.281 174.637 174.700 -0.574 0.000 1.057 108 T CA 1.032 62.911 62.100 -0.368 0.000 1.136 108 T CB 0.009 68.546 68.868 -0.553 0.000 0.874 108 T HN 0.048 nan 8.240 nan 0.000 0.466 109 F N 1.566 121.535 119.950 0.031 0.000 2.389 109 F HA 0.320 4.847 4.527 0.000 0.000 0.327 109 F C -1.612 174.212 175.800 0.040 0.000 1.204 109 F CA -2.583 55.432 58.000 0.024 0.000 1.209 109 F CB 1.142 40.148 39.000 0.010 0.000 1.460 109 F HN -0.071 nan 8.300 nan 0.000 0.537 110 P HA -0.291 nan 4.420 nan 0.000 0.218 110 P C 1.129 178.499 177.300 0.117 0.000 1.152 110 P CA 1.827 64.995 63.100 0.112 0.000 0.857 110 P CB 0.160 31.892 31.700 0.054 0.000 0.787 111 N N -0.223 118.546 118.700 0.115 0.000 2.457 111 N HA -0.043 4.697 4.740 0.000 0.000 0.180 111 N C 0.885 176.441 175.510 0.076 0.000 1.050 111 N CA 0.421 53.523 53.050 0.086 0.000 0.906 111 N CB -0.854 37.677 38.487 0.074 0.000 0.968 111 N HN 0.231 nan 8.380 nan 0.000 0.445 112 L N 0.389 121.674 121.223 0.104 0.000 2.416 112 L HA 0.443 4.783 4.340 0.000 0.000 0.262 112 L C 0.411 177.304 176.870 0.039 0.000 1.093 112 L CA -0.815 54.050 54.840 0.043 0.000 0.801 112 L CB 0.799 42.859 42.059 0.001 0.000 1.191 112 L HN -0.111 nan 8.230 nan 0.000 0.459 113 R N 0.225 120.713 120.500 -0.021 0.000 2.534 113 R HA 0.453 4.793 4.340 0.000 0.000 0.301 113 R C -1.191 175.074 176.300 -0.058 0.000 0.961 113 R CA -0.895 55.188 56.100 -0.027 0.000 0.871 113 R CB 2.309 32.584 30.300 -0.041 0.000 1.170 113 R HN 0.274 nan 8.270 nan 0.000 0.446 114 V N 4.918 124.797 119.914 -0.058 0.000 2.450 114 V HA -0.077 4.043 4.120 0.000 0.000 0.281 114 V C 1.359 177.441 176.094 -0.021 0.000 1.019 114 V CA 0.369 62.633 62.300 -0.061 0.000 1.062 114 V CB 0.745 32.510 31.823 -0.098 0.000 0.979 114 V HN 0.687 nan 8.190 nan 0.000 0.477 115 L N 4.511 125.726 121.223 -0.014 0.000 2.145 115 L HA 0.296 4.636 4.340 0.000 0.000 0.201 115 L C 0.765 177.687 176.870 0.088 0.000 1.075 115 L CA 1.668 56.535 54.840 0.046 0.000 0.773 115 L CB 0.210 42.275 42.059 0.010 0.000 0.936 115 L HN 0.818 nan 8.230 nan 0.000 0.451 116 N N -1.304 117.426 118.700 0.050 0.000 3.465 116 N HA 0.191 4.931 4.740 0.000 0.000 0.244 116 N C -1.564 173.963 175.510 0.028 0.000 1.454 116 N CA 0.424 53.508 53.050 0.055 0.000 0.865 116 N CB 1.489 40.035 38.487 0.097 0.000 1.439 116 N HN 0.179 nan 8.380 nan 0.000 0.480 117 S N -0.481 115.243 115.700 0.038 0.000 2.587 117 S HA 0.793 5.263 4.470 0.000 0.000 0.269 117 S C -1.833 172.811 174.600 0.073 0.000 1.154 117 S CA -0.727 57.451 58.200 -0.036 0.000 0.824 117 S CB 1.693 64.827 63.200 -0.111 0.000 1.118 117 S HN 0.639 nan 8.310 nan 0.000 0.462 118 Y N -1.357 118.963 120.300 0.034 0.000 2.625 118 Y HA 0.833 5.383 4.550 0.000 0.000 0.338 118 Y C -0.247 175.700 175.900 0.078 0.000 1.123 118 Y CA -1.005 57.118 58.100 0.039 0.000 1.046 118 Y CB 0.969 39.385 38.460 -0.073 0.000 1.299 118 Y HN 0.814 nan 8.280 nan 0.000 0.464 119 S N 0.351 116.166 115.700 0.191 0.000 2.580 119 S HA 0.494 4.964 4.470 0.000 0.000 0.274 119 S C -0.011 174.547 174.600 -0.070 0.000 1.329 119 S CA 0.027 58.160 58.200 -0.113 0.000 1.036 119 S CB 0.540 63.699 63.200 -0.069 0.000 0.919 119 S HN 1.271 nan 8.310 nan 0.000 0.515 120 V N 1.349 121.216 119.914 -0.079 0.000 2.925 120 V HA 0.721 4.841 4.120 0.000 0.000 0.361 120 V C 0.676 177.061 176.094 0.485 0.000 1.361 120 V CA 0.064 62.410 62.300 0.076 0.000 1.184 120 V CB -0.821 31.048 31.823 0.077 0.000 1.245 120 V HN 1.366 nan 8.190 nan 0.000 0.575 121 G N 0.941 109.986 108.800 0.407 0.000 2.610 121 G HA2 0.187 4.147 3.960 0.000 0.000 0.304 121 G HA3 0.187 4.147 3.960 0.000 0.000 0.304 121 G C -0.822 174.359 174.900 0.468 0.000 1.309 121 G CA -0.004 45.384 45.100 0.480 0.000 0.906 121 G HN 1.633 nan 8.290 nan 0.000 0.521 122 Q N -0.905 119.173 119.800 0.463 0.000 2.503 122 Q HA 0.564 4.904 4.340 0.000 0.000 0.268 122 Q C -0.882 175.315 176.000 0.328 0.000 0.982 122 Q CA -0.316 55.694 55.803 0.345 0.000 0.907 122 Q CB 1.779 30.591 28.738 0.123 0.000 1.467 122 Q HN 0.884 nan 8.270 nan 0.000 0.394 123 D N 1.507 122.076 120.400 0.283 0.000 2.541 123 D HA 0.315 4.955 4.640 0.000 0.000 0.276 123 D C 1.113 177.470 176.300 0.096 0.000 1.190 123 D CA 0.096 54.232 54.000 0.226 0.000 1.095 123 D CB -0.303 40.676 40.800 0.297 0.000 1.173 123 D HN 0.662 nan 8.370 nan 0.000 0.604 124 G N -1.100 107.747 108.800 0.078 0.000 2.432 124 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 124 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 124 G C 1.284 176.189 174.900 0.009 0.000 1.135 124 G CA 0.952 46.078 45.100 0.044 0.000 0.767 124 G HN 0.631 nan 8.290 nan 0.000 0.550 125 R N -0.414 120.076 120.500 -0.017 0.000 2.535 125 R HA 0.311 4.651 4.340 0.000 0.000 0.323 125 R C 0.238 176.465 176.300 -0.122 0.000 0.979 125 R CA -0.233 55.837 56.100 -0.050 0.000 1.120 125 R CB 0.029 30.310 30.300 -0.031 0.000 1.306 125 R HN 0.497 nan 8.270 nan 0.000 0.540 126 Q N 0.509 120.182 119.800 -0.211 0.000 2.633 126 Q HA 0.447 4.787 4.340 0.000 0.000 0.289 126 Q C -1.794 173.913 176.000 -0.487 0.000 0.940 126 Q CA -1.209 54.367 55.803 -0.380 0.000 0.785 126 Q CB 1.687 30.092 28.738 -0.555 0.000 1.467 126 Q HN -0.006 nan 8.270 nan 0.000 0.401 127 K N 0.635 120.760 120.400 -0.459 0.000 2.318 127 K HA 0.566 4.886 4.320 0.000 0.000 0.249 127 K C -1.250 175.130 176.600 -0.366 0.000 0.942 127 K CA -0.670 55.444 56.287 -0.288 0.000 0.808 127 K CB 2.041 34.506 32.500 -0.058 0.000 1.189 127 K HN 0.447 nan 8.250 nan 0.000 0.428 128 W N 1.094 122.361 121.300 -0.056 0.000 2.689 128 W HA 0.344 5.004 4.660 -0.000 0.000 0.340 128 W C -0.215 176.118 176.519 -0.309 0.000 1.060 128 W CA -0.418 56.852 57.345 -0.125 0.000 1.218 128 W CB 1.824 31.175 29.460 -0.181 0.000 1.410 128 W HN 0.641 nan 8.180 nan 0.000 0.528 129 H N 0.006 119.084 119.070 0.013 0.000 2.894 129 H HA 0.224 4.780 4.556 0.000 0.000 0.367 129 H C -0.847 174.299 175.328 -0.303 0.000 1.144 129 H CA -0.664 55.293 56.048 -0.153 0.000 1.180 129 H CB 2.322 32.004 29.762 -0.132 0.000 1.758 129 H HN 0.187 nan 8.280 nan 0.000 0.541 130 E N 2.086 121.996 120.200 -0.485 0.000 2.133 130 E HA 0.390 4.740 4.350 0.000 0.000 0.274 130 E C -0.703 175.569 176.600 -0.547 0.000 0.930 130 E CA -0.788 55.274 56.400 -0.564 0.000 0.770 130 E CB 2.379 31.655 29.700 -0.707 0.000 1.104 130 E HN 0.152 nan 8.360 nan 0.000 0.403 131 V N 4.189 123.943 119.914 -0.267 0.000 2.539 131 V HA 0.371 4.491 4.120 0.000 0.000 0.292 131 V C 0.201 176.226 176.094 -0.115 0.000 1.045 131 V CA -0.700 61.498 62.300 -0.170 0.000 0.945 131 V CB 1.252 33.015 31.823 -0.101 0.000 0.993 131 V HN 0.593 nan 8.190 nan 0.000 0.464 132 I N 5.091 125.630 120.570 -0.052 0.000 2.330 132 I HA 0.424 4.594 4.170 0.000 0.000 0.289 132 I C -0.751 175.337 176.117 -0.049 0.000 1.001 132 I CA -0.218 61.083 61.300 0.001 0.000 1.193 132 I CB 1.233 39.293 38.000 0.101 0.000 1.345 132 I HN 0.384 nan 8.210 nan 0.000 0.461 133 L N 7.148 128.304 121.223 -0.111 0.000 2.313 133 L HA 0.617 4.957 4.340 0.000 0.000 0.268 133 L C -0.445 176.331 176.870 -0.157 0.000 1.010 133 L CA -0.631 54.122 54.840 -0.145 0.000 0.814 133 L CB 1.634 43.563 42.059 -0.217 0.000 1.304 133 L HN 0.320 nan 8.230 nan 0.000 0.441 134 I N 0.490 120.969 120.570 -0.151 0.000 2.619 134 I HA 0.222 4.392 4.170 0.000 0.000 0.292 134 I C -0.921 175.118 176.117 -0.129 0.000 1.100 134 I CA -0.478 60.723 61.300 -0.164 0.000 1.043 134 I CB 1.855 39.726 38.000 -0.214 0.000 1.239 134 I HN 0.542 nan 8.210 nan 0.000 0.420 135 D N 8.561 128.895 120.400 -0.110 0.000 2.453 135 D HA 0.217 4.857 4.640 0.000 0.000 0.223 135 D C -1.408 174.868 176.300 -0.040 0.000 1.183 135 D CA -2.027 51.945 54.000 -0.047 0.000 0.933 135 D CB 1.174 41.971 40.800 -0.005 0.000 1.038 135 D HN 0.232 nan 8.370 nan 0.000 0.513 136 P HA -0.095 nan 4.420 nan 0.000 0.231 136 P C 0.421 177.703 177.300 -0.030 0.000 1.158 136 P CA 0.556 63.616 63.100 -0.067 0.000 0.763 136 P CB 0.537 32.198 31.700 -0.065 0.000 0.805 137 N N -1.638 117.060 118.700 -0.003 0.000 2.356 137 N HA -0.031 4.709 4.740 0.000 0.000 0.178 137 N C 0.741 176.248 175.510 -0.006 0.000 1.075 137 N CA 0.168 53.215 53.050 -0.004 0.000 0.889 137 N CB -0.381 38.105 38.487 -0.002 0.000 0.999 137 N HN 0.315 nan 8.380 nan 0.000 0.464 138 H N 3.402 122.441 119.070 -0.050 0.000 2.722 138 H HA 0.082 4.638 4.556 0.000 0.000 0.328 138 H C -1.416 173.881 175.328 -0.051 0.000 1.067 138 H CA -1.125 54.894 56.048 -0.048 0.000 1.447 138 H CB 1.744 31.471 29.762 -0.057 0.000 1.469 138 H HN -0.005 nan 8.280 nan 0.000 0.544 139 P HA -0.107 nan 4.420 nan 0.000 0.222 139 P C 1.037 178.395 177.300 0.098 0.000 1.147 139 P CA 1.161 64.251 63.100 -0.017 0.000 0.790 139 P CB 0.153 31.795 31.700 -0.097 0.000 0.780 140 A N -0.010 123.008 122.820 0.330 0.000 1.972 140 A HA -0.117 4.203 4.320 0.000 0.000 0.219 140 A C 2.247 179.854 177.584 0.038 0.000 1.169 140 A CA 1.283 53.417 52.037 0.163 0.000 0.635 140 A CB -1.293 17.756 19.000 0.080 0.000 0.810 140 A HN 0.180 nan 8.150 nan 0.000 0.446 141 I N -1.427 119.165 120.570 0.037 0.000 2.731 141 I HA -0.142 4.028 4.170 0.000 0.000 0.260 141 I C 2.450 178.539 176.117 -0.047 0.000 1.138 141 I CA 0.544 61.814 61.300 -0.050 0.000 1.461 141 I CB -0.325 37.623 38.000 -0.085 0.000 1.128 141 I HN 0.314 nan 8.210 nan 0.000 0.438 142 Q N 0.895 120.686 119.800 -0.016 0.000 2.297 142 Q HA -0.137 4.203 4.340 0.000 0.000 0.208 142 Q C 1.118 177.109 176.000 -0.015 0.000 0.981 142 Q CA 1.018 56.807 55.803 -0.023 0.000 0.876 142 Q CB -0.061 28.667 28.738 -0.016 0.000 0.921 142 Q HN 0.498 nan 8.270 nan 0.000 0.446 143 N N 0.358 119.053 118.700 -0.008 0.000 2.205 143 N HA -0.015 4.725 4.740 0.000 0.000 0.201 143 N C -0.509 174.997 175.510 -0.006 0.000 1.128 143 N CA 0.182 53.230 53.050 -0.003 0.000 0.867 143 N CB 0.520 39.008 38.487 0.002 0.000 0.996 143 N HN 0.163 nan 8.380 nan 0.000 0.503 144 D N 1.575 121.964 120.400 -0.019 0.000 2.325 144 D HA 0.021 4.661 4.640 0.000 0.000 0.251 144 D C 0.309 176.609 176.300 -0.001 0.000 1.196 144 D CA -0.069 53.918 54.000 -0.022 0.000 0.866 144 D CB 1.008 41.776 40.800 -0.053 0.000 1.101 144 D HN 0.026 nan 8.370 nan 0.000 0.476 145 D N 2.739 123.148 120.400 0.016 0.000 2.309 145 D HA -0.135 4.505 4.640 0.000 0.000 0.212 145 D C 0.542 176.887 176.300 0.076 0.000 0.968 145 D CA 0.825 54.850 54.000 0.041 0.000 0.882 145 D CB 0.488 41.308 40.800 0.033 0.000 0.918 145 D HN 0.503 nan 8.370 nan 0.000 0.503 146 D N -0.450 119.988 120.400 0.065 0.000 2.327 146 D HA 0.091 4.731 4.640 0.000 0.000 0.205 146 D C 1.913 178.314 176.300 0.168 0.000 0.989 146 D CA 0.246 54.315 54.000 0.115 0.000 0.873 146 D CB 0.573 41.413 40.800 0.068 0.000 0.955 146 D HN 0.245 nan 8.370 nan 0.000 0.515 147 L N 0.053 121.278 121.223 0.003 0.000 2.840 147 L HA 0.067 4.407 4.340 0.000 0.000 0.249 147 L C 1.988 178.587 176.870 -0.452 0.000 1.119 147 L CA 0.151 54.829 54.840 -0.269 0.000 0.930 147 L CB 0.193 42.096 42.059 -0.261 0.000 1.295 147 L HN -0.120 nan 8.230 nan 0.000 0.534 148 S N 0.980 116.582 115.700 -0.165 0.000 2.441 148 S HA -0.228 4.242 4.470 0.000 0.000 0.242 148 S C 1.791 176.340 174.600 -0.085 0.000 1.018 148 S CA 1.234 59.364 58.200 -0.117 0.000 0.988 148 S CB -0.803 62.388 63.200 -0.016 0.000 0.778 148 S HN 0.689 nan 8.310 nan 0.000 0.498 149 W N 1.069 122.365 121.300 -0.006 0.000 2.350 149 W HA -0.027 4.633 4.660 0.000 0.000 0.289 149 W C 1.795 178.312 176.519 -0.002 0.000 1.215 149 W CA 0.427 57.770 57.345 -0.004 0.000 1.236 149 W CB -0.918 28.539 29.460 -0.006 0.000 1.130 149 W HN 0.354 nan 8.180 nan 0.000 0.541 150 I N 1.159 121.356 120.570 -0.621 0.000 2.756 150 I HA -0.206 3.964 4.170 0.000 0.000 0.262 150 I C 1.839 177.830 176.117 -0.209 0.000 1.225 150 I CA 0.976 61.922 61.300 -0.588 0.000 1.472 150 I CB -0.151 37.197 38.000 -1.088 0.000 1.094 150 I HN -0.061 nan 8.210 nan 0.000 0.454 151 C N 1.385 120.592 119.300 -0.155 0.000 2.472 151 C HA 0.221 4.681 4.460 0.000 0.000 0.278 151 C C 1.603 176.589 174.990 -0.006 0.000 1.447 151 C CA -0.057 58.918 59.018 -0.071 0.000 1.773 151 C CB -1.824 25.879 27.740 -0.062 0.000 1.793 151 C HN 0.515 nan 8.230 nan 0.000 0.544 152 A N 1.205 124.048 122.820 0.038 0.000 2.462 152 A HA 0.181 4.501 4.320 0.000 0.000 0.243 152 A C 1.075 178.691 177.584 0.053 0.000 1.076 152 A CA 0.077 52.150 52.037 0.060 0.000 0.773 152 A CB 0.247 19.306 19.000 0.098 0.000 1.010 152 A HN 0.414 nan 8.150 nan 0.000 0.493 153 D N 1.154 121.579 120.400 0.043 0.000 2.116 153 D HA -0.186 4.454 4.640 0.000 0.000 0.193 153 D C 1.258 177.588 176.300 0.051 0.000 0.998 153 D CA 2.029 56.053 54.000 0.039 0.000 0.836 153 D CB -0.224 40.595 40.800 0.031 0.000 0.951 153 D HN 0.817 nan 8.370 nan 0.000 0.449 154 D N 0.133 120.567 120.400 0.057 0.000 2.403 154 D HA -0.141 4.499 4.640 0.000 0.000 0.227 154 D C 1.189 177.538 176.300 0.082 0.000 0.995 154 D CA 0.546 54.583 54.000 0.062 0.000 0.928 154 D CB -0.228 40.605 40.800 0.055 0.000 0.887 154 D HN 0.150 nan 8.370 nan 0.000 0.529 155 Q N -0.219 119.639 119.800 0.095 0.000 2.282 155 Q HA 0.301 4.641 4.340 0.000 0.000 0.206 155 Q C 0.379 176.434 176.000 0.092 0.000 0.878 155 Q CA 0.004 55.879 55.803 0.120 0.000 0.944 155 Q CB 0.741 29.576 28.738 0.162 0.000 1.100 155 Q HN 0.398 nan 8.270 nan 0.000 0.509 156 A N 1.994 124.861 122.820 0.078 0.000 2.546 156 A HA 0.021 4.341 4.320 0.000 0.000 0.243 156 A C 0.165 177.820 177.584 0.118 0.000 1.063 156 A CA 0.154 52.240 52.037 0.082 0.000 0.757 156 A CB -0.001 19.038 19.000 0.066 0.000 0.991 156 A HN 0.382 nan 8.150 nan 0.000 0.503 157 D N 0.426 120.923 120.400 0.162 0.000 2.811 157 D HA -0.243 4.397 4.640 0.000 0.000 0.231 157 D C 1.398 177.819 176.300 0.202 0.000 1.157 157 D CA 1.358 55.541 54.000 0.304 0.000 0.716 157 D CB -0.846 40.175 40.800 0.368 0.000 1.077 157 D HN 0.951 nan 8.370 nan 0.000 0.428 158 R N -0.398 120.160 120.500 0.096 0.000 2.133 158 R HA -0.172 4.168 4.340 0.000 0.000 0.247 158 R C 1.969 178.258 176.300 -0.019 0.000 1.151 158 R CA 1.698 57.833 56.100 0.058 0.000 0.971 158 R CB -0.736 29.612 30.300 0.080 0.000 0.866 158 R HN 0.290 nan 8.270 nan 0.000 0.447 159 V N 0.890 120.707 119.914 -0.161 0.000 2.515 159 V HA -0.147 3.973 4.120 0.000 0.000 0.250 159 V C 1.628 177.524 176.094 -0.329 0.000 1.058 159 V CA 1.465 63.578 62.300 -0.312 0.000 1.064 159 V CB -0.429 31.084 31.823 -0.517 0.000 0.675 159 V HN 0.368 nan 8.190 nan 0.000 0.461 160 F N 0.187 120.146 119.950 0.014 0.000 2.604 160 F HA 0.105 4.632 4.527 0.000 0.000 0.298 160 F C 2.262 178.066 175.800 0.008 0.000 1.131 160 F CA 0.681 58.686 58.000 0.008 0.000 1.457 160 F CB -0.104 38.900 39.000 0.008 0.000 1.095 160 F HN 0.059 nan 8.300 nan 0.000 0.574 161 R N -0.131 120.449 120.500 0.133 0.000 2.432 161 R HA 0.264 4.604 4.340 0.000 0.000 0.260 161 R C 1.357 177.682 176.300 0.042 0.000 0.935 161 R CA 0.499 56.651 56.100 0.088 0.000 1.080 161 R CB 0.368 30.719 30.300 0.085 0.000 1.155 161 R HN 0.259 nan 8.270 nan 0.000 0.531 162 G N 1.437 110.247 108.800 0.016 0.000 2.153 162 G HA2 -0.272 3.688 3.960 0.000 0.000 0.252 162 G HA3 -0.272 3.688 3.960 0.000 0.000 0.252 162 G C 0.632 175.529 174.900 -0.004 0.000 0.994 162 G CA 0.029 45.127 45.100 -0.004 0.000 0.698 162 G HN 0.314 nan 8.290 nan 0.000 0.521 163 L N 0.365 121.591 121.223 0.005 0.000 2.610 163 L HA 0.112 4.452 4.340 0.000 0.000 0.232 163 L C 1.907 178.784 176.870 0.011 0.000 1.149 163 L CA 0.725 55.572 54.840 0.012 0.000 0.872 163 L CB -0.414 41.665 42.059 0.035 0.000 0.992 163 L HN 0.345 nan 8.230 nan 0.000 0.447 164 T N -0.682 113.869 114.554 -0.005 0.000 2.754 164 T HA 0.253 4.603 4.350 0.000 0.000 0.286 164 T C 1.379 176.076 174.700 -0.005 0.000 0.997 164 T CA 0.335 62.434 62.100 -0.002 0.000 0.982 164 T CB 1.701 70.547 68.868 -0.037 0.000 1.027 164 T HN 0.308 nan 8.240 nan 0.000 0.529 165 G N 0.467 109.269 108.800 0.003 0.000 2.414 165 G HA2 -0.035 3.925 3.960 0.000 0.000 0.215 165 G HA3 -0.035 3.925 3.960 0.000 0.000 0.215 165 G C 1.734 176.629 174.900 -0.008 0.000 1.188 165 G CA 0.818 45.918 45.100 0.000 0.000 0.783 165 G HN 0.816 nan 8.290 nan 0.000 0.537 166 A N 0.726 123.536 122.820 -0.015 0.000 2.070 166 A HA 0.214 4.534 4.320 0.000 0.000 0.220 166 A C 2.549 180.116 177.584 -0.028 0.000 1.159 166 A CA 1.930 53.953 52.037 -0.024 0.000 0.656 166 A CB -0.788 18.182 19.000 -0.049 0.000 0.800 166 A HN 0.493 nan 8.150 nan 0.000 0.453 167 G N -0.229 108.553 108.800 -0.031 0.000 2.464 167 G HA2 -0.205 3.755 3.960 0.000 0.000 0.214 167 G HA3 -0.205 3.755 3.960 0.000 0.000 0.214 167 G C 1.698 176.588 174.900 -0.017 0.000 1.218 167 G CA 0.786 45.869 45.100 -0.027 0.000 0.794 167 G HN 0.529 nan 8.290 nan 0.000 0.542 168 R N -0.001 120.490 120.500 -0.015 0.000 2.117 168 R HA -0.055 4.285 4.340 0.000 0.000 0.243 168 R C 2.824 179.117 176.300 -0.011 0.000 1.143 168 R CA 1.415 57.507 56.100 -0.013 0.000 0.968 168 R CB -0.251 30.039 30.300 -0.017 0.000 0.863 168 R HN 0.276 nan 8.270 nan 0.000 0.444 169 R N -0.048 120.447 120.500 -0.009 0.000 2.066 169 R HA -0.100 4.240 4.340 0.000 0.000 0.232 169 R C 2.053 178.351 176.300 -0.004 0.000 1.131 169 R CA 1.605 57.702 56.100 -0.005 0.000 0.955 169 R CB -0.375 29.924 30.300 -0.001 0.000 0.851 169 R HN 0.191 nan 8.270 nan 0.000 0.432 170 N N 0.958 119.653 118.700 -0.007 0.000 2.364 170 N HA -0.130 4.610 4.740 0.000 0.000 0.183 170 N C 0.973 176.481 175.510 -0.005 0.000 1.022 170 N CA 0.990 54.036 53.050 -0.007 0.000 0.883 170 N CB 0.147 38.626 38.487 -0.014 0.000 0.965 170 N HN 0.052 nan 8.380 nan 0.000 0.438 171 R N -0.508 119.989 120.500 -0.005 0.000 2.346 171 R HA 0.150 4.490 4.340 0.000 0.000 0.225 171 R C 0.641 176.940 176.300 -0.003 0.000 0.987 171 R CA 0.501 56.600 56.100 -0.003 0.000 1.106 171 R CB -0.253 30.045 30.300 -0.003 0.000 1.090 171 R HN 0.288 nan 8.270 nan 0.000 0.502 172 G N 1.309 110.107 108.800 -0.002 0.000 2.249 172 G HA2 -0.264 3.696 3.960 0.000 0.000 0.273 172 G HA3 -0.264 3.696 3.960 0.000 0.000 0.273 172 G C 0.464 175.362 174.900 -0.003 0.000 1.036 172 G CA 0.007 45.106 45.100 -0.002 0.000 0.824 172 G HN 0.383 nan 8.290 nan 0.000 0.504 173 L N -0.013 121.207 121.223 -0.005 0.000 2.628 173 L HA 0.120 4.460 4.340 0.000 0.000 0.229 173 L C 2.500 179.365 176.870 -0.009 0.000 1.137 173 L CA 0.591 55.426 54.840 -0.008 0.000 0.909 173 L CB -0.022 42.031 42.059 -0.011 0.000 1.137 173 L HN 0.310 nan 8.230 nan 0.000 0.470 174 S N 0.298 115.994 115.700 -0.007 0.000 2.351 174 S HA -0.077 4.393 4.470 0.000 0.000 0.220 174 S C 1.274 175.870 174.600 -0.007 0.000 1.035 174 S CA 1.106 59.302 58.200 -0.006 0.000 1.031 174 S CB -0.342 62.857 63.200 -0.002 0.000 0.928 174 S HN 0.527 nan 8.310 nan 0.000 0.433 175 G N 0.624 109.421 108.800 -0.005 0.000 2.432 175 G HA2 0.308 4.268 3.960 0.000 0.000 0.257 175 G HA3 0.308 4.268 3.960 0.000 0.000 0.257 175 G C 0.213 175.109 174.900 -0.006 0.000 1.238 175 G CA -0.477 44.621 45.100 -0.005 0.000 0.838 175 G HN 0.352 nan 8.290 nan 0.000 0.547 176 K N 1.636 122.032 120.400 -0.007 0.000 2.367 176 K HA 0.152 4.472 4.320 0.000 0.000 0.194 176 K C 1.570 178.166 176.600 -0.006 0.000 1.027 176 K CA 0.354 56.636 56.287 -0.008 0.000 1.075 176 K CB 0.939 33.433 32.500 -0.010 0.000 0.845 176 K HN 0.508 nan 8.250 nan 0.000 0.529 177 G N 1.377 110.174 108.800 -0.005 0.000 3.271 177 G HA2 0.088 4.048 3.960 0.000 0.000 0.174 177 G HA3 0.088 4.048 3.960 0.000 0.000 0.174 177 G C -0.876 174.022 174.900 -0.003 0.000 1.385 177 G CA -0.493 44.605 45.100 -0.004 0.000 0.979 177 G HN -0.030 nan 8.290 nan 0.000 0.610 178 K N 0.429 120.828 120.400 -0.002 0.000 2.524 178 K HA 0.277 4.597 4.320 0.000 0.000 0.279 178 K C 1.120 177.719 176.600 -0.001 0.000 0.993 178 K CA 1.268 57.554 56.287 -0.001 0.000 1.030 178 K CB -0.006 32.493 32.500 -0.001 0.000 0.891 178 K HN 1.183 nan 8.250 nan 0.000 0.488 179 G N 1.782 110.582 108.800 -0.001 0.000 2.234 179 G HA2 -0.291 3.669 3.960 0.000 0.000 0.235 179 G HA3 -0.291 3.669 3.960 0.000 0.000 0.235 179 G C 0.324 175.223 174.900 -0.001 0.000 0.997 179 G CA 0.466 45.566 45.100 -0.000 0.000 0.623 179 G HN 0.803 nan 8.290 nan 0.000 0.514 180 S N 0.056 115.755 115.700 -0.002 0.000 2.537 180 S HA 0.498 4.968 4.470 0.000 0.000 0.246 180 S C 1.134 175.733 174.600 -0.002 0.000 1.036 180 S CA 0.730 58.928 58.200 -0.002 0.000 1.041 180 S CB 0.757 63.955 63.200 -0.004 0.000 0.799 180 S HN 0.332 nan 8.310 nan 0.000 0.456 181 E N 2.251 122.450 120.200 -0.002 0.000 2.106 181 E HA 0.022 4.372 4.350 0.000 0.000 0.192 181 E C 1.602 178.201 176.600 -0.002 0.000 0.984 181 E CA 0.935 57.334 56.400 -0.002 0.000 0.806 181 E CB 0.013 29.712 29.700 -0.001 0.000 0.750 181 E HN 0.373 nan 8.360 nan 0.000 0.458 182 K N -0.001 120.399 120.400 -0.001 0.000 2.404 182 K HA 0.121 4.441 4.320 0.000 0.000 0.194 182 K C 1.660 178.259 176.600 -0.001 0.000 1.023 182 K CA 1.024 57.310 56.287 -0.001 0.000 1.094 182 K CB 0.561 33.060 32.500 -0.000 0.000 0.841 182 K HN 0.314 nan 8.250 nan 0.000 0.523 183 T N -2.172 112.381 114.554 -0.001 0.000 3.046 183 T HA 0.092 4.442 4.350 0.000 0.000 0.242 183 T C 1.159 175.857 174.700 -0.002 0.000 1.018 183 T CA -0.183 61.916 62.100 -0.002 0.000 1.131 183 T CB 0.309 69.175 68.868 -0.002 0.000 0.904 183 T HN -0.001 nan 8.240 nan 0.000 0.459 184 R N 2.597 123.094 120.500 -0.004 0.000 2.404 184 R HA 0.360 4.700 4.340 0.000 0.000 0.291 184 R C -1.848 174.449 176.300 -0.004 0.000 1.025 184 R CA -1.933 54.164 56.100 -0.005 0.000 0.991 184 R CB 1.126 31.422 30.300 -0.007 0.000 1.053 184 R HN 0.113 nan 8.270 nan 0.000 0.479 185 P HA 0.044 nan 4.420 nan 0.000 0.249 185 P C -0.990 176.308 177.300 -0.003 0.000 1.229 185 P CA 0.348 63.445 63.100 -0.005 0.000 0.788 185 P CB 0.482 32.179 31.700 -0.004 0.000 1.072 186 S N -1.881 113.819 115.700 -0.001 0.000 2.608 186 S HA 0.222 4.692 4.470 0.000 0.000 0.285 186 S C 0.405 175.006 174.600 0.002 0.000 1.108 186 S CA -0.822 57.379 58.200 0.001 0.000 0.858 186 S CB 0.195 63.397 63.200 0.003 0.000 1.077 186 S HN -0.145 nan 8.310 nan 0.000 0.450 187 L N 1.458 122.683 121.223 0.003 0.000 2.046 187 L HA -0.006 4.334 4.340 0.000 0.000 0.208 187 L C 2.999 179.871 176.870 0.004 0.000 1.077 187 L CA 1.542 56.384 54.840 0.003 0.000 0.747 187 L CB -0.388 41.673 42.059 0.004 0.000 0.896 187 L HN 0.836 nan 8.230 nan 0.000 0.432 188 R N -0.024 120.479 120.500 0.005 0.000 2.081 188 R HA -0.170 4.170 4.340 0.000 0.000 0.235 188 R C 2.552 178.854 176.300 0.004 0.000 1.131 188 R CA 1.760 57.864 56.100 0.005 0.000 0.960 188 R CB -0.143 30.161 30.300 0.007 0.000 0.856 188 R HN 0.465 nan 8.270 nan 0.000 0.436 189 S N -0.064 115.638 115.700 0.003 0.000 2.453 189 S HA -0.006 4.464 4.470 0.000 0.000 0.231 189 S C 1.116 175.716 174.600 0.001 0.000 1.005 189 S CA 0.633 58.834 58.200 0.002 0.000 0.949 189 S CB -0.017 63.184 63.200 0.002 0.000 0.774 189 S HN 0.293 nan 8.310 nan 0.000 0.510 190 N N 1.445 120.146 118.700 0.001 0.000 2.322 190 N HA 0.206 4.946 4.740 0.000 0.000 0.216 190 N C 1.075 176.585 175.510 0.001 0.000 1.144 190 N CA 0.662 53.712 53.050 0.001 0.000 0.830 190 N CB 0.325 38.812 38.487 0.000 0.000 1.034 190 N HN 0.678 nan 8.380 nan 0.000 0.484 191 G N 0.646 109.446 108.800 0.001 0.000 2.168 191 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 191 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 191 G C 0.694 175.595 174.900 0.002 0.000 0.997 191 G CA 0.524 45.625 45.100 0.001 0.000 0.708 191 G HN 0.696 nan 8.290 nan 0.000 0.520 192 G N -0.793 108.008 108.800 0.002 0.000 2.324 192 G HA2 -0.178 3.782 3.960 0.000 0.000 0.292 192 G HA3 -0.178 3.782 3.960 0.000 0.000 0.292 192 G C 0.259 175.160 174.900 0.002 0.000 1.079 192 G CA 0.901 46.002 45.100 0.002 0.000 1.026 192 G HN 1.141 nan 8.290 nan 0.000 0.506 193 K N -0.284 120.117 120.400 0.001 0.000 2.832 193 K HA 0.616 4.936 4.320 0.000 0.000 0.211 193 K C 0.648 177.249 176.600 0.001 0.000 1.112 193 K CA 0.448 56.736 56.287 0.001 0.000 1.108 193 K CB 0.866 33.366 32.500 0.000 0.000 0.899 193 K HN 0.833 nan 8.250 nan 0.000 0.464 194 A N 0.000 122.821 122.820 0.002 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.038 52.037 0.002 0.000 0.836 194 A CB 0.000 19.001 19.000 0.001 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486