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 3mpo_1_C DATA FIRST_RESID 2 DATA SEQUENCE TIKLIAIDID XXXXXXXXXX AQATIDAVQA AKAQGIKVVL CTGRPLTGVQ DATA SEQUENCE PYLDAXDIDG DDQYAITFNG SVAQTISGKV LTNHSLTYED YIDLEAWARK DATA SEQUENCE VRAHFQIETP DYIYTANKDI SAYTIAESYL VRXLIQYREV SETPRDLTIS DATA SEQUENCE KAXFVDYPQV IEQVKANXPQ DFKDRFSVVQ SAPYFIEVXN RRASKGGTLS DATA SEQUENCE ELVDQLGLTA DDVXTLGDQG NDLTXIKYAG LGVAXGNAID EVKEAAQAVT DATA SEQUENCE LTNAENGVAA AIRKYAL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.710 174.700 0.017 0.000 1.109 2 T CA 0.000 62.111 62.100 0.018 0.000 1.349 2 T CB 0.000 68.876 68.868 0.014 0.000 0.612 3 I N 3.090 123.675 120.570 0.026 0.000 2.378 3 I HA 0.487 4.657 4.170 0.000 0.000 0.291 3 I C 0.879 177.014 176.117 0.030 0.000 0.992 3 I CA -0.626 60.690 61.300 0.027 0.000 1.154 3 I CB 1.731 39.754 38.000 0.037 0.000 1.315 3 I HN 0.717 nan 8.210 nan 0.000 0.448 4 K N 4.497 124.915 120.400 0.029 0.000 2.435 4 K HA 0.371 4.692 4.320 0.000 0.000 0.199 4 K C -0.140 176.488 176.600 0.047 0.000 1.153 4 K CA 0.147 56.455 56.287 0.035 0.000 0.974 4 K CB 1.370 33.888 32.500 0.031 0.000 0.997 4 K HN 0.395 nan 8.250 nan 0.000 0.547 5 L N 1.812 123.064 121.223 0.048 0.000 2.439 5 L HA 0.505 4.845 4.340 0.000 0.000 0.270 5 L C -1.692 175.212 176.870 0.057 0.000 0.972 5 L CA -0.720 54.156 54.840 0.061 0.000 0.836 5 L CB 1.503 43.600 42.059 0.064 0.000 1.255 5 L HN -0.045 nan 8.230 nan 0.000 0.404 6 I N 4.627 125.233 120.570 0.059 0.000 2.389 6 I HA 0.547 4.717 4.170 0.000 0.000 0.288 6 I C 0.096 176.246 176.117 0.054 0.000 0.999 6 I CA -0.640 60.691 61.300 0.052 0.000 1.129 6 I CB 1.902 39.929 38.000 0.046 0.000 1.288 6 I HN 0.641 nan 8.210 nan 0.000 0.444 7 A N 8.281 131.133 122.820 0.052 0.000 2.260 7 A HA 0.730 5.050 4.320 0.000 0.000 0.312 7 A C -0.356 177.248 177.584 0.033 0.000 1.321 7 A CA -0.366 51.699 52.037 0.047 0.000 0.928 7 A CB 0.043 19.075 19.000 0.053 0.000 1.158 7 A HN 0.716 nan 8.150 nan 0.000 0.542 8 I N 2.462 123.048 120.570 0.027 0.000 2.339 8 I HA 0.207 4.377 4.170 0.000 0.000 0.290 8 I C -0.003 176.118 176.117 0.006 0.000 0.994 8 I CA -0.772 60.535 61.300 0.012 0.000 1.191 8 I CB 1.449 39.451 38.000 0.004 0.000 1.343 8 I HN 0.577 nan 8.210 nan 0.000 0.458 9 D N 4.577 124.978 120.400 0.001 0.000 2.361 9 D HA 0.133 4.773 4.640 0.000 0.000 0.239 9 D C 0.694 176.983 176.300 -0.019 0.000 1.200 9 D CA 0.038 54.037 54.000 -0.003 0.000 0.915 9 D CB 1.335 42.135 40.800 -0.001 0.000 1.170 9 D HN 0.276 nan 8.370 nan 0.000 0.444 10 I N 0.764 121.326 120.570 -0.014 0.000 2.947 10 I HA 0.037 4.207 4.170 0.000 0.000 0.263 10 I C 0.794 176.883 176.117 -0.046 0.000 1.130 10 I CA 0.572 61.851 61.300 -0.035 0.000 1.448 10 I CB -0.497 37.518 38.000 0.025 0.000 1.222 10 I HN 0.301 nan 8.210 nan 0.000 0.453 23 Q N 1.982 121.780 119.800 -0.002 0.000 2.135 23 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 23 Q C 1.975 177.973 176.000 -0.002 0.000 0.981 23 Q CA 3.149 58.952 55.803 0.000 0.000 0.856 23 Q CB -0.150 28.590 28.738 0.002 0.000 0.902 23 Q HN 1.313 nan 8.270 nan 0.000 0.425 24 A N -1.157 121.660 122.820 -0.005 0.000 1.969 24 A HA -0.131 4.189 4.320 0.000 0.000 0.218 24 A C 2.173 179.753 177.584 -0.007 0.000 1.169 24 A CA 1.753 53.787 52.037 -0.005 0.000 0.635 24 A CB -0.685 18.312 19.000 -0.006 0.000 0.810 24 A HN 0.477 nan 8.150 nan 0.000 0.445 25 T N 0.256 114.802 114.554 -0.012 0.000 2.812 25 T HA -0.037 4.313 4.350 0.000 0.000 0.264 25 T C 1.789 176.482 174.700 -0.011 0.000 1.042 25 T CA 1.368 63.457 62.100 -0.018 0.000 1.140 25 T CB -0.351 68.494 68.868 -0.037 0.000 0.870 25 T HN 0.423 nan 8.240 nan 0.000 0.445 26 I N 1.649 122.215 120.570 -0.007 0.000 2.113 26 I HA -0.189 3.981 4.170 0.000 0.000 0.238 26 I C 2.427 178.545 176.117 0.003 0.000 1.070 26 I CA 1.312 62.613 61.300 0.001 0.000 1.332 26 I CB -0.438 37.566 38.000 0.007 0.000 1.044 26 I HN 0.105 nan 8.210 nan 0.000 0.402 27 D N 1.214 121.614 120.400 0.001 0.000 2.157 27 D HA -0.253 4.387 4.640 0.000 0.000 0.191 27 D C 2.179 178.481 176.300 0.002 0.000 1.004 27 D CA 1.907 55.908 54.000 0.002 0.000 0.854 27 D CB -0.349 40.451 40.800 -0.000 0.000 0.936 27 D HN 0.429 nan 8.370 nan 0.000 0.446 28 A N 0.441 123.262 122.820 0.002 0.000 1.972 28 A HA -0.105 4.215 4.320 0.000 0.000 0.219 28 A C 2.567 180.156 177.584 0.008 0.000 1.169 28 A CA 1.102 53.141 52.037 0.004 0.000 0.635 28 A CB -0.548 18.455 19.000 0.004 0.000 0.810 28 A HN 0.165 nan 8.150 nan 0.000 0.446 29 V N -0.059 119.860 119.914 0.008 0.000 2.283 29 V HA -0.253 3.867 4.120 0.000 0.000 0.243 29 V C 2.516 178.616 176.094 0.011 0.000 1.039 29 V CA 1.964 64.271 62.300 0.011 0.000 1.016 29 V CB -0.822 31.007 31.823 0.011 0.000 0.650 29 V HN 0.609 nan 8.190 nan 0.000 0.449 30 Q N -0.360 119.445 119.800 0.008 0.000 2.376 30 Q HA -0.208 4.132 4.340 0.000 0.000 0.211 30 Q C 2.248 178.252 176.000 0.007 0.000 0.986 30 Q CA 1.543 57.350 55.803 0.007 0.000 0.886 30 Q CB -0.304 28.437 28.738 0.005 0.000 0.927 30 Q HN 0.709 nan 8.270 nan 0.000 0.457 31 A N 1.086 123.910 122.820 0.007 0.000 1.843 31 A HA 0.016 4.336 4.320 0.000 0.000 0.213 31 A C 2.345 179.936 177.584 0.011 0.000 1.202 31 A CA 1.244 53.285 52.037 0.007 0.000 0.607 31 A CB -0.756 18.248 19.000 0.006 0.000 0.847 31 A HN 0.364 nan 8.150 nan 0.000 0.445 32 A N -0.041 122.788 122.820 0.015 0.000 1.908 32 A HA -0.227 4.093 4.320 0.000 0.000 0.218 32 A C 2.140 179.737 177.584 0.021 0.000 1.181 32 A CA 2.256 54.306 52.037 0.021 0.000 0.627 32 A CB -0.518 18.498 19.000 0.026 0.000 0.818 32 A HN 0.575 nan 8.150 nan 0.000 0.445 33 K N -0.405 120.006 120.400 0.017 0.000 2.026 33 K HA -0.058 4.262 4.320 0.000 0.000 0.208 33 K C 2.021 178.628 176.600 0.012 0.000 1.048 33 K CA 1.263 57.559 56.287 0.015 0.000 0.929 33 K CB -0.342 32.164 32.500 0.009 0.000 0.713 33 K HN 0.355 nan 8.250 nan 0.000 0.439 34 A N 0.680 123.506 122.820 0.010 0.000 2.172 34 A HA -0.144 4.176 4.320 0.000 0.000 0.216 34 A C 1.776 179.366 177.584 0.010 0.000 1.154 34 A CA 1.116 53.158 52.037 0.008 0.000 0.701 34 A CB -0.298 18.705 19.000 0.006 0.000 0.789 34 A HN 0.543 nan 8.150 nan 0.000 0.465 35 Q N -0.920 118.888 119.800 0.013 0.000 2.280 35 Q HA 0.294 4.635 4.340 0.000 0.000 0.201 35 Q C 0.850 176.861 176.000 0.018 0.000 0.890 35 Q CA 0.509 56.320 55.803 0.014 0.000 0.947 35 Q CB -0.143 28.604 28.738 0.015 0.000 1.081 35 Q HN 0.804 nan 8.270 nan 0.000 0.502 36 G N 1.307 110.118 108.800 0.020 0.000 2.136 36 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 36 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 36 G C 0.003 174.923 174.900 0.034 0.000 0.989 36 G CA 0.071 45.186 45.100 0.025 0.000 0.682 36 G HN 0.392 nan 8.290 nan 0.000 0.522 37 I N 0.625 121.215 120.570 0.034 0.000 2.395 37 I HA 0.253 4.423 4.170 0.000 0.000 0.289 37 I C 0.133 176.281 176.117 0.052 0.000 1.023 37 I CA -0.657 60.668 61.300 0.043 0.000 1.350 37 I CB 1.047 39.070 38.000 0.039 0.000 1.409 37 I HN -0.181 nan 8.210 nan 0.000 0.507 38 K N 6.250 126.695 120.400 0.074 0.000 2.284 38 K HA 0.310 4.630 4.320 0.000 0.000 0.287 38 K C -0.728 175.928 176.600 0.093 0.000 1.081 38 K CA -0.440 55.909 56.287 0.103 0.000 0.910 38 K CB 0.798 33.406 32.500 0.180 0.000 1.088 38 K HN 0.271 nan 8.250 nan 0.000 0.478 39 V N 3.432 123.389 119.914 0.070 0.000 2.432 39 V HA 0.284 4.404 4.120 0.000 0.000 0.275 39 V C 0.226 176.363 176.094 0.072 0.000 1.043 39 V CA -1.100 61.236 62.300 0.061 0.000 0.925 39 V CB 1.290 33.137 31.823 0.040 0.000 0.985 39 V HN 0.452 nan 8.190 nan 0.000 0.466 40 V N 5.426 125.387 119.914 0.077 0.000 2.325 40 V HA 0.536 4.656 4.120 0.000 0.000 0.280 40 V C -0.299 175.830 176.094 0.059 0.000 1.016 40 V CA -0.567 61.784 62.300 0.085 0.000 0.818 40 V CB 1.050 32.943 31.823 0.116 0.000 1.019 40 V HN 0.703 nan 8.190 nan 0.000 0.434 41 L N 4.949 126.203 121.223 0.051 0.000 2.499 41 L HA 0.280 4.620 4.340 0.000 0.000 0.273 41 L C -0.031 176.859 176.870 0.034 0.000 1.195 41 L CA 0.193 55.059 54.840 0.043 0.000 0.882 41 L CB 0.432 42.527 42.059 0.060 0.000 1.133 41 L HN 0.703 nan 8.230 nan 0.000 0.483 42 C N 2.649 121.963 119.300 0.025 0.000 2.301 42 C HA 0.647 5.107 4.460 0.000 0.000 0.323 42 C C 0.536 175.530 174.990 0.007 0.000 1.265 42 C CA -0.544 58.483 59.018 0.015 0.000 1.503 42 C CB 0.938 28.687 27.740 0.015 0.000 2.195 42 C HN 0.811 nan 8.230 nan 0.000 0.477 43 T N 0.610 115.157 114.554 -0.012 0.000 2.883 43 T HA 0.610 4.960 4.350 0.000 0.000 0.301 43 T C 0.930 175.598 174.700 -0.053 0.000 1.158 43 T CA 0.364 62.449 62.100 -0.026 0.000 1.007 43 T CB 1.582 70.429 68.868 -0.035 0.000 1.186 43 T HN 0.759 nan 8.240 nan 0.000 0.499 44 G N 1.508 110.283 108.800 -0.041 0.000 2.777 44 G HA2 0.158 4.118 3.960 0.000 0.000 0.211 44 G HA3 0.158 4.118 3.960 0.000 0.000 0.211 44 G C 0.633 175.457 174.900 -0.128 0.000 1.149 44 G CA -0.041 45.040 45.100 -0.032 0.000 0.785 44 G HN 0.628 nan 8.290 nan 0.000 0.536 45 R N 0.444 120.828 120.500 -0.194 0.000 2.637 45 R HA 0.335 4.676 4.340 0.000 0.000 0.269 45 R C -2.395 173.467 176.300 -0.730 0.000 1.089 45 R CA -1.557 54.356 56.100 -0.313 0.000 1.177 45 R CB 0.240 30.437 30.300 -0.170 0.000 1.091 45 R HN 0.025 nan 8.270 nan 0.000 0.540 46 P HA -0.085 nan 4.420 nan 0.000 0.272 46 P C 0.668 177.719 177.300 -0.414 0.000 1.240 46 P CA -0.297 62.288 63.100 -0.859 0.000 0.791 46 P CB 0.485 32.016 31.700 -0.282 0.000 0.978 47 L N 1.704 122.766 121.223 -0.268 0.000 1.997 47 L HA -0.220 4.121 4.340 0.000 0.000 0.216 47 L C 1.800 178.579 176.870 -0.151 0.000 1.074 47 L CA 3.220 57.968 54.840 -0.155 0.000 0.763 47 L CB -1.711 40.298 42.059 -0.083 0.000 0.890 47 L HN 0.460 nan 8.230 nan 0.000 0.434 48 T N -2.538 111.931 114.554 -0.141 0.000 2.802 48 T HA -0.178 4.172 4.350 0.000 0.000 0.269 48 T C 1.802 176.401 174.700 -0.168 0.000 1.062 48 T CA 1.128 63.145 62.100 -0.139 0.000 1.133 48 T CB -1.189 67.610 68.868 -0.115 0.000 0.852 48 T HN 0.512 nan 8.240 nan 0.000 0.485 49 G N 1.070 109.763 108.800 -0.178 0.000 2.471 49 G HA2 0.053 4.013 3.960 0.000 0.000 0.219 49 G HA3 0.053 4.013 3.960 0.000 0.000 0.219 49 G C 1.448 176.211 174.900 -0.228 0.000 1.125 49 G CA 0.921 45.916 45.100 -0.174 0.000 0.775 49 G HN 0.758 nan 8.290 nan 0.000 0.548 50 V N -2.935 116.842 119.914 -0.228 0.000 3.432 50 V HA 0.296 4.416 4.120 0.000 0.000 0.298 50 V C 1.929 177.836 176.094 -0.312 0.000 1.464 50 V CA 0.691 62.819 62.300 -0.286 0.000 1.046 50 V CB 0.550 32.377 31.823 0.006 0.000 0.887 50 V HN 0.170 nan 8.190 nan 0.000 0.441 51 Q N 2.355 122.009 119.800 -0.244 0.000 2.173 51 Q HA -0.097 4.243 4.340 0.000 0.000 0.208 51 Q C -0.228 175.659 176.000 -0.189 0.000 0.989 51 Q CA 2.989 58.687 55.803 -0.175 0.000 0.872 51 Q CB -1.448 27.202 28.738 -0.146 0.000 0.909 51 Q HN 0.540 nan 8.270 nan 0.000 0.420 52 P HA -0.112 nan 4.420 nan 0.000 0.221 52 P C 0.357 177.582 177.300 -0.126 0.000 1.150 52 P CA 1.077 64.032 63.100 -0.242 0.000 0.800 52 P CB -0.108 31.397 31.700 -0.324 0.000 0.787 53 Y N -0.690 119.591 120.300 -0.032 0.000 2.263 53 Y HA -0.041 4.509 4.550 0.000 0.000 0.292 53 Y C 2.215 178.099 175.900 -0.025 0.000 1.130 53 Y CA 0.386 58.471 58.100 -0.025 0.000 1.179 53 Y CB -1.819 36.627 38.460 -0.023 0.000 0.998 53 Y HN -0.133 nan 8.280 nan 0.000 0.532 54 L N -0.301 120.974 121.223 0.086 0.000 2.191 54 L HA -0.195 4.145 4.340 0.000 0.000 0.212 54 L C 1.550 178.426 176.870 0.011 0.000 1.103 54 L CA 1.323 56.183 54.840 0.034 0.000 0.769 54 L CB -0.387 41.669 42.059 -0.006 0.000 0.908 54 L HN 0.123 nan 8.230 nan 0.000 0.438 55 D N 0.178 120.577 120.400 -0.001 0.000 2.183 55 D HA 0.067 4.707 4.640 0.000 0.000 0.205 55 D C 1.316 177.621 176.300 0.008 0.000 0.962 55 D CA 0.755 54.749 54.000 -0.009 0.000 0.849 55 D CB -0.047 40.738 40.800 -0.026 0.000 0.978 55 D HN 0.257 nan 8.370 nan 0.000 0.488 59 I N 2.102 122.663 120.570 -0.015 0.000 2.342 59 I HA 0.600 4.770 4.170 0.000 0.000 0.291 59 I C -0.414 175.672 176.117 -0.051 0.000 1.010 59 I CA -0.223 61.059 61.300 -0.032 0.000 1.308 59 I CB 1.524 39.512 38.000 -0.019 0.000 1.400 59 I HN 0.486 nan 8.210 nan 0.000 0.488 60 D N 4.071 124.424 120.400 -0.078 0.000 2.871 60 D HA 0.507 5.147 4.640 0.000 0.000 0.330 60 D C -0.329 175.905 176.300 -0.110 0.000 1.364 60 D CA 0.119 54.066 54.000 -0.088 0.000 0.759 60 D CB 0.289 41.053 40.800 -0.060 0.000 1.325 60 D HN 0.872 nan 8.370 nan 0.000 0.452 61 G N -0.521 108.221 108.800 -0.096 0.000 2.660 61 G HA2 -0.081 3.879 3.960 0.000 0.000 0.247 61 G HA3 -0.081 3.879 3.960 0.000 0.000 0.247 61 G C -0.359 174.468 174.900 -0.121 0.000 1.328 61 G CA 0.269 45.314 45.100 -0.093 0.000 0.884 61 G HN 0.647 nan 8.290 nan 0.000 0.531 62 D N 0.276 120.619 120.400 -0.095 0.000 2.340 62 D HA 0.208 4.848 4.640 0.000 0.000 0.220 62 D C 0.984 177.207 176.300 -0.128 0.000 1.039 62 D CA 0.714 54.668 54.000 -0.076 0.000 0.866 62 D CB 0.347 41.138 40.800 -0.014 0.000 0.913 62 D HN 0.396 nan 8.370 nan 0.000 0.523 63 D N 0.172 120.425 120.400 -0.245 0.000 2.571 63 D HA 0.081 4.722 4.640 0.000 0.000 0.239 63 D C 0.090 175.935 176.300 -0.759 0.000 1.267 63 D CA -0.018 53.800 54.000 -0.302 0.000 0.823 63 D CB 0.925 41.703 40.800 -0.037 0.000 1.056 63 D HN 0.081 nan 8.370 nan 0.000 0.494 64 Q N 0.216 119.419 119.800 -0.995 0.000 2.399 64 Q HA 0.490 4.830 4.340 0.000 0.000 0.276 64 Q C -1.009 174.362 176.000 -1.049 0.000 1.098 64 Q CA -0.650 54.635 55.803 -0.864 0.000 0.827 64 Q CB 2.425 30.968 28.738 -0.324 0.000 1.386 64 Q HN 0.066 nan 8.270 nan 0.000 0.443 65 Y N -1.172 119.134 120.300 0.010 0.000 2.571 65 Y HA 0.767 5.317 4.550 0.000 0.000 0.341 65 Y C -0.607 175.299 175.900 0.009 0.000 1.076 65 Y CA -1.134 56.972 58.100 0.009 0.000 1.029 65 Y CB 2.171 40.639 38.460 0.013 0.000 1.308 65 Y HN 0.685 nan 8.280 nan 0.000 0.461 66 A N 1.460 124.375 122.820 0.160 0.000 2.515 66 A HA 0.832 5.152 4.320 0.000 0.000 0.298 66 A C -1.908 175.721 177.584 0.074 0.000 1.059 66 A CA -0.672 51.417 52.037 0.087 0.000 0.698 66 A CB 1.132 20.156 19.000 0.039 0.000 1.289 66 A HN 0.570 nan 8.150 nan 0.000 0.404 67 I N 2.085 122.685 120.570 0.050 0.000 2.321 67 I HA 0.481 4.651 4.170 0.000 0.000 0.291 67 I C 0.876 177.002 176.117 0.015 0.000 0.998 67 I CA 0.500 61.825 61.300 0.042 0.000 1.227 67 I CB 1.769 39.788 38.000 0.031 0.000 1.368 67 I HN 0.785 nan 8.210 nan 0.000 0.466 68 T N 1.472 116.037 114.554 0.019 0.000 2.927 68 T HA 0.614 4.964 4.350 0.000 0.000 0.286 68 T C 0.096 174.814 174.700 0.029 0.000 1.040 68 T CA -0.631 61.413 62.100 -0.093 0.000 1.010 68 T CB 0.688 69.408 68.868 -0.246 0.000 1.177 68 T HN 0.268 nan 8.240 nan 0.000 0.546 69 F N 0.841 120.790 119.950 -0.001 0.000 3.004 69 F HA -0.217 4.310 4.527 0.000 0.000 0.264 69 F C 0.705 176.503 175.800 -0.003 0.000 0.979 69 F CA 0.671 58.666 58.000 -0.009 0.000 0.896 69 F CB -2.583 36.410 39.000 -0.012 0.000 0.813 69 F HN 0.903 nan 8.300 nan 0.000 0.804 70 N N -0.828 117.931 118.700 0.098 0.000 2.686 70 N HA -0.078 4.662 4.740 0.000 0.000 0.261 70 N C 0.959 176.509 175.510 0.067 0.000 1.001 70 N CA 0.610 53.699 53.050 0.065 0.000 0.764 70 N CB -1.000 37.522 38.487 0.059 0.000 0.898 70 N HN 1.215 nan 8.380 nan 0.000 0.544 71 G N -1.043 107.800 108.800 0.070 0.000 2.198 71 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 71 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 71 G C 0.658 175.616 174.900 0.098 0.000 1.025 71 G CA 0.481 45.614 45.100 0.056 0.000 0.769 71 G HN 0.523 nan 8.290 nan 0.000 0.507 72 S N -1.747 114.048 115.700 0.160 0.000 2.517 72 S HA 0.515 4.986 4.470 0.000 0.000 0.214 72 S C 0.565 175.273 174.600 0.180 0.000 0.991 72 S CA 0.864 59.166 58.200 0.171 0.000 0.906 72 S CB 0.363 63.639 63.200 0.127 0.000 0.789 72 S HN 0.767 nan 8.310 nan 0.000 0.513 73 V N 1.284 121.318 119.914 0.200 0.000 2.752 73 V HA 0.713 4.833 4.120 0.000 0.000 0.302 73 V C -0.794 175.380 176.094 0.133 0.000 1.133 73 V CA -0.860 61.543 62.300 0.172 0.000 0.919 73 V CB 1.404 33.388 31.823 0.269 0.000 1.026 73 V HN 0.225 nan 8.190 nan 0.000 0.429 74 A N 4.872 127.749 122.820 0.094 0.000 2.337 74 A HA 0.998 5.318 4.320 0.000 0.000 0.329 74 A C -0.604 177.031 177.584 0.085 0.000 1.146 74 A CA -0.491 51.593 52.037 0.079 0.000 0.800 74 A CB 1.648 20.678 19.000 0.051 0.000 1.220 74 A HN 0.962 nan 8.150 nan 0.000 0.472 75 Q N -0.113 119.753 119.800 0.110 0.000 2.522 75 Q HA 0.584 4.924 4.340 0.000 0.000 0.285 75 Q C -0.658 175.439 176.000 0.162 0.000 0.982 75 Q CA -0.765 55.108 55.803 0.115 0.000 0.805 75 Q CB 0.915 29.699 28.738 0.077 0.000 1.457 75 Q HN 0.778 nan 8.270 nan 0.000 0.394 76 T N -1.210 113.427 114.554 0.139 0.000 2.918 76 T HA 0.221 4.572 4.350 0.000 0.000 0.302 76 T C 1.200 175.888 174.700 -0.021 0.000 1.045 76 T CA -0.694 61.437 62.100 0.052 0.000 1.114 76 T CB 0.250 69.133 68.868 0.025 0.000 0.965 76 T HN 0.549 nan 8.240 nan 0.000 0.540 77 I N 2.512 123.026 120.570 -0.093 0.000 3.010 77 I HA -0.071 4.099 4.170 0.000 0.000 0.271 77 I C 2.371 178.452 176.117 -0.060 0.000 1.293 77 I CA 1.025 62.281 61.300 -0.074 0.000 1.452 77 I CB -1.959 35.983 38.000 -0.097 0.000 1.082 77 I HN 0.911 nan 8.210 nan 0.000 0.484 78 S N -0.723 114.944 115.700 -0.055 0.000 2.517 78 S HA 0.367 4.837 4.470 0.000 0.000 0.214 78 S C 1.551 176.136 174.600 -0.026 0.000 0.991 78 S CA 0.493 58.668 58.200 -0.041 0.000 0.906 78 S CB 0.814 63.990 63.200 -0.040 0.000 0.789 78 S HN 0.474 nan 8.310 nan 0.000 0.513 79 G N 1.277 110.068 108.800 -0.015 0.000 2.901 79 G HA2 -0.152 3.809 3.960 0.000 0.000 0.194 79 G HA3 -0.152 3.809 3.960 0.000 0.000 0.194 79 G C -0.046 174.860 174.900 0.010 0.000 1.020 79 G CA -0.249 44.847 45.100 -0.007 0.000 0.787 79 G HN 0.637 nan 8.290 nan 0.000 0.477 80 K N 1.934 122.345 120.400 0.018 0.000 2.447 80 K HA 0.454 4.774 4.320 0.000 0.000 0.281 80 K C 0.292 176.918 176.600 0.042 0.000 1.031 80 K CA -0.197 56.107 56.287 0.028 0.000 1.019 80 K CB 0.714 33.234 32.500 0.033 0.000 0.918 80 K HN 0.045 nan 8.250 nan 0.000 0.476 81 V N 7.378 127.311 119.914 0.032 0.000 2.488 81 V HA 0.033 4.154 4.120 0.000 0.000 0.277 81 V C 1.181 177.292 176.094 0.028 0.000 1.046 81 V CA -0.168 62.153 62.300 0.036 0.000 0.986 81 V CB 0.948 32.785 31.823 0.022 0.000 0.989 81 V HN 0.818 nan 8.190 nan 0.000 0.475 82 L N 3.113 124.357 121.223 0.035 0.000 2.357 82 L HA 0.271 4.612 4.340 0.000 0.000 0.211 82 L C 1.012 177.876 176.870 -0.009 0.000 1.075 82 L CA 0.758 55.608 54.840 0.016 0.000 0.830 82 L CB 0.272 42.342 42.059 0.020 0.000 0.996 82 L HN 0.770 nan 8.230 nan 0.000 0.467 83 T N 0.096 114.647 114.554 -0.005 0.000 2.840 83 T HA 0.472 4.822 4.350 0.000 0.000 0.317 83 T C -1.950 172.727 174.700 -0.038 0.000 1.401 83 T CA -0.789 61.286 62.100 -0.042 0.000 1.028 83 T CB 1.762 70.614 68.868 -0.026 0.000 1.317 83 T HN 0.283 nan 8.240 nan 0.000 0.495 84 N N 0.913 119.527 118.700 -0.144 0.000 2.591 84 N HA 0.416 5.156 4.740 0.000 0.000 0.263 84 N C -2.092 173.218 175.510 -0.333 0.000 1.308 84 N CA -0.723 52.264 53.050 -0.105 0.000 0.837 84 N CB 1.042 39.488 38.487 -0.069 0.000 1.548 84 N HN 0.718 nan 8.380 nan 0.000 0.493 85 H N -0.820 118.245 119.070 -0.008 0.000 3.036 85 H HA 0.612 5.168 4.556 0.000 0.000 0.295 85 H C -0.785 174.534 175.328 -0.014 0.000 1.124 85 H CA -0.335 55.710 56.048 -0.005 0.000 1.507 85 H CB 1.191 30.955 29.762 0.003 0.000 1.591 85 H HN 0.548 nan 8.280 nan 0.000 0.510 86 S N 1.833 117.560 115.700 0.043 0.000 2.768 86 S HA 0.564 5.034 4.470 0.000 0.000 0.300 86 S C -0.079 174.542 174.600 0.035 0.000 1.122 86 S CA -0.914 57.286 58.200 0.001 0.000 0.995 86 S CB 1.113 64.286 63.200 -0.044 0.000 1.195 86 S HN 0.320 nan 8.310 nan 0.000 0.547 87 L N 1.653 122.881 121.223 0.007 0.000 2.343 87 L HA 0.437 4.777 4.340 0.000 0.000 0.275 87 L C 0.932 177.834 176.870 0.054 0.000 1.056 87 L CA -0.732 54.137 54.840 0.049 0.000 0.804 87 L CB 1.029 43.073 42.059 -0.024 0.000 1.203 87 L HN 0.742 nan 8.230 nan 0.000 0.440 88 T N -2.220 112.392 114.554 0.098 0.000 2.813 88 T HA 0.016 4.366 4.350 0.000 0.000 0.297 88 T C 0.959 175.739 174.700 0.133 0.000 1.036 88 T CA -0.095 62.068 62.100 0.106 0.000 1.044 88 T CB 0.506 69.441 68.868 0.111 0.000 0.993 88 T HN 0.486 nan 8.240 nan 0.000 0.535 89 Y N 1.208 121.522 120.300 0.023 0.000 2.207 89 Y HA -0.080 4.470 4.550 0.000 0.000 0.287 89 Y C 2.331 178.297 175.900 0.110 0.000 1.156 89 Y CA 1.943 60.068 58.100 0.042 0.000 1.182 89 Y CB -0.384 38.080 38.460 0.005 0.000 0.979 89 Y HN 0.767 nan 8.280 nan 0.000 0.521 90 E N 0.040 120.322 120.200 0.137 0.000 2.106 90 E HA -0.159 4.191 4.350 0.000 0.000 0.192 90 E C 1.834 178.458 176.600 0.040 0.000 0.984 90 E CA 1.334 57.779 56.400 0.075 0.000 0.806 90 E CB -0.367 29.395 29.700 0.104 0.000 0.750 90 E HN 0.467 nan 8.360 nan 0.000 0.458 91 D N -0.288 120.161 120.400 0.082 0.000 2.116 91 D HA -0.212 4.428 4.640 0.000 0.000 0.193 91 D C 1.837 178.082 176.300 -0.092 0.000 0.998 91 D CA 1.098 55.143 54.000 0.076 0.000 0.836 91 D CB -0.513 40.366 40.800 0.132 0.000 0.951 91 D HN 0.270 nan 8.370 nan 0.000 0.449 92 Y N 1.397 121.563 120.300 -0.224 0.000 2.165 92 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 92 Y C 2.220 177.936 175.900 -0.306 0.000 1.155 92 Y CA 1.271 59.206 58.100 -0.276 0.000 1.164 92 Y CB -0.457 37.791 38.460 -0.353 0.000 0.978 92 Y HN -0.073 nan 8.280 nan 0.000 0.513 93 I N 0.238 120.573 120.570 -0.391 0.000 2.099 93 I HA -0.354 3.816 4.170 0.000 0.000 0.239 93 I C 2.096 178.044 176.117 -0.283 0.000 1.066 93 I CA 1.778 62.848 61.300 -0.384 0.000 1.324 93 I CB -0.559 37.334 38.000 -0.177 0.000 1.037 93 I HN 0.201 nan 8.210 nan 0.000 0.401 94 D N 0.878 121.199 120.400 -0.131 0.000 2.126 94 D HA -0.194 4.446 4.640 0.000 0.000 0.190 94 D C 2.281 178.570 176.300 -0.019 0.000 1.001 94 D CA 1.467 55.482 54.000 0.025 0.000 0.841 94 D CB -0.424 40.467 40.800 0.153 0.000 0.949 94 D HN 0.277 nan 8.370 nan 0.000 0.446 95 L N 0.451 121.470 121.223 -0.340 0.000 2.027 95 L HA -0.112 4.228 4.340 0.000 0.000 0.206 95 L C 2.489 178.932 176.870 -0.711 0.000 1.074 95 L CA 0.995 55.544 54.840 -0.485 0.000 0.745 95 L CB -0.378 41.310 42.059 -0.618 0.000 0.898 95 L HN -0.004 nan 8.230 nan 0.000 0.433 96 E N 0.659 120.211 120.200 -1.080 0.000 2.106 96 E HA -0.206 4.144 4.350 0.000 0.000 0.192 96 E C 2.131 178.415 176.600 -0.527 0.000 0.984 96 E CA 1.342 57.028 56.400 -1.190 0.000 0.806 96 E CB 0.109 29.113 29.700 -1.161 0.000 0.750 96 E HN 0.413 nan 8.360 nan 0.000 0.458 97 A N 0.293 122.923 122.820 -0.316 0.000 1.877 97 A HA -0.188 4.132 4.320 0.000 0.000 0.216 97 A C 2.036 179.630 177.584 0.017 0.000 1.186 97 A CA 1.481 53.451 52.037 -0.111 0.000 0.620 97 A CB -1.239 17.739 19.000 -0.036 0.000 0.822 97 A HN 0.521 nan 8.150 nan 0.000 0.443 98 W N 0.577 121.851 121.300 -0.044 0.000 2.381 98 W HA -0.029 4.631 4.660 0.000 0.000 0.301 98 W C 2.450 179.019 176.519 0.084 0.000 1.205 98 W CA 1.861 59.255 57.345 0.082 0.000 1.285 98 W CB -0.267 29.378 29.460 0.309 0.000 1.133 98 W HN 0.373 nan 8.180 nan 0.000 0.521 99 A N 0.852 123.773 122.820 0.168 0.000 1.940 99 A HA -0.298 4.022 4.320 0.000 0.000 0.221 99 A C 2.023 179.533 177.584 -0.123 0.000 1.190 99 A CA 2.320 54.407 52.037 0.083 0.000 0.647 99 A CB -0.798 18.154 19.000 -0.080 0.000 0.821 99 A HN 0.463 nan 8.150 nan 0.000 0.457 100 R N -1.126 119.288 120.500 -0.143 0.000 2.093 100 R HA 0.004 4.344 4.340 0.000 0.000 0.224 100 R C 2.250 178.448 176.300 -0.171 0.000 1.101 100 R CA 1.206 57.226 56.100 -0.132 0.000 0.979 100 R CB -0.233 30.008 30.300 -0.098 0.000 0.877 100 R HN 0.482 nan 8.270 nan 0.000 0.441 101 K N 0.181 120.454 120.400 -0.211 0.000 2.211 101 K HA -0.113 4.207 4.320 0.000 0.000 0.204 101 K C 1.526 177.932 176.600 -0.324 0.000 1.047 101 K CA 1.006 57.154 56.287 -0.231 0.000 0.935 101 K CB 0.116 32.493 32.500 -0.205 0.000 0.728 101 K HN 0.023 nan 8.250 nan 0.000 0.452 102 V N 0.213 119.832 119.914 -0.493 0.000 3.528 102 V HA 0.083 4.203 4.120 0.000 0.000 0.294 102 V C -0.379 175.548 176.094 -0.278 0.000 1.404 102 V CA -0.077 61.915 62.300 -0.513 0.000 1.065 102 V CB -0.232 30.956 31.823 -1.058 0.000 0.904 102 V HN 0.325 nan 8.190 nan 0.000 0.435 103 R N -0.322 120.062 120.500 -0.192 0.000 3.532 103 R HA -0.143 4.197 4.340 0.000 0.000 0.284 103 R C 0.028 176.315 176.300 -0.021 0.000 1.140 103 R CA 0.911 56.956 56.100 -0.092 0.000 0.768 103 R CB -2.500 27.765 30.300 -0.059 0.000 1.252 103 R HN 0.598 nan 8.270 nan 0.000 0.454 104 A N 0.197 123.024 122.820 0.011 0.000 2.331 104 A HA 0.639 4.959 4.320 0.000 0.000 0.320 104 A C -0.152 177.573 177.584 0.234 0.000 1.138 104 A CA -0.666 51.477 52.037 0.175 0.000 0.790 104 A CB 0.657 19.801 19.000 0.239 0.000 1.206 104 A HN 0.322 nan 8.150 nan 0.000 0.470 105 H N -0.011 119.189 119.070 0.216 0.000 2.998 105 H HA 0.327 4.883 4.556 0.000 0.000 0.353 105 H C -0.861 174.657 175.328 0.317 0.000 1.099 105 H CA 1.964 58.147 56.048 0.225 0.000 1.393 105 H CB 0.227 30.093 29.762 0.173 0.000 1.343 105 H HN 0.588 nan 8.280 nan 0.000 0.609 106 F N 1.327 121.380 119.950 0.170 0.000 2.608 106 F HA 0.330 4.858 4.527 0.000 0.000 0.309 106 F C -1.604 174.225 175.800 0.048 0.000 1.103 106 F CA -0.521 57.496 58.000 0.029 0.000 0.954 106 F CB 1.542 40.485 39.000 -0.096 0.000 1.267 106 F HN 0.677 nan 8.300 nan 0.000 0.444 107 Q N 6.406 125.723 119.800 -0.806 0.000 2.386 107 Q HA 0.670 5.010 4.340 0.000 0.000 0.274 107 Q C -1.708 173.900 176.000 -0.654 0.000 1.011 107 Q CA -1.085 54.446 55.803 -0.453 0.000 0.867 107 Q CB 2.775 31.428 28.738 -0.142 0.000 1.409 107 Q HN 0.772 nan 8.270 nan 0.000 0.395 108 I N -2.006 118.382 120.570 -0.304 0.000 2.863 108 I HA 0.701 4.871 4.170 0.000 0.000 0.311 108 I C -0.769 175.291 176.117 -0.096 0.000 1.026 108 I CA -1.025 60.131 61.300 -0.239 0.000 1.077 108 I CB 2.135 40.045 38.000 -0.149 0.000 1.262 108 I HN 0.687 nan 8.210 nan 0.000 0.461 109 E N 1.707 121.828 120.200 -0.131 0.000 2.266 109 E HA 0.490 4.840 4.350 0.000 0.000 0.268 109 E C -1.002 175.484 176.600 -0.190 0.000 0.879 109 E CA -0.770 55.593 56.400 -0.062 0.000 0.762 109 E CB 2.618 32.316 29.700 -0.005 0.000 1.199 109 E HN 0.839 nan 8.360 nan 0.000 0.422 110 T N -1.860 112.661 114.554 -0.054 0.000 2.883 110 T HA 0.389 4.739 4.350 0.000 0.000 0.284 110 T C -2.292 172.411 174.700 0.005 0.000 1.041 110 T CA -2.092 59.935 62.100 -0.122 0.000 1.007 110 T CB 1.469 70.341 68.868 0.008 0.000 1.220 110 T HN 0.024 nan 8.240 nan 0.000 0.552 111 P HA 0.099 nan 4.420 nan 0.000 0.231 111 P C 0.326 177.635 177.300 0.015 0.000 1.158 111 P CA 0.838 64.032 63.100 0.156 0.000 0.763 111 P CB 0.103 31.860 31.700 0.094 0.000 0.805 112 D N -3.393 116.965 120.400 -0.070 0.000 2.531 112 D HA 0.118 4.758 4.640 0.000 0.000 0.263 112 D C 0.219 176.094 176.300 -0.710 0.000 1.057 112 D CA 0.637 54.403 54.000 -0.389 0.000 0.909 112 D CB 0.612 41.206 40.800 -0.344 0.000 1.236 112 D HN 0.190 nan 8.370 nan 0.000 0.494 113 Y N -0.033 120.320 120.300 0.088 0.000 2.581 113 Y HA 0.397 4.947 4.550 0.000 0.000 0.337 113 Y C -0.483 175.446 175.900 0.048 0.000 1.108 113 Y CA -0.981 57.115 58.100 -0.007 0.000 1.033 113 Y CB 2.044 40.365 38.460 -0.231 0.000 1.318 113 Y HN -0.326 nan 8.280 nan 0.000 0.459 114 I N 2.865 123.532 120.570 0.162 0.000 2.371 114 I HA 0.161 4.331 4.170 0.000 0.000 0.290 114 I C -1.108 175.022 176.117 0.022 0.000 1.028 114 I CA -0.147 61.218 61.300 0.108 0.000 1.345 114 I CB 0.369 38.411 38.000 0.070 0.000 1.407 114 I HN 0.434 nan 8.210 nan 0.000 0.501 115 Y N 3.883 124.186 120.300 0.005 0.000 2.393 115 Y HA 0.493 5.043 4.550 0.000 0.000 0.341 115 Y C 0.338 176.234 175.900 -0.005 0.000 0.988 115 Y CA -0.547 57.543 58.100 -0.018 0.000 1.078 115 Y CB 2.234 40.657 38.460 -0.063 0.000 1.203 115 Y HN 0.382 nan 8.280 nan 0.000 0.453 116 T N 1.250 115.894 114.554 0.149 0.000 2.952 116 T HA 0.625 4.975 4.350 0.000 0.000 0.305 116 T C -0.016 174.746 174.700 0.104 0.000 1.064 116 T CA -0.183 62.014 62.100 0.161 0.000 1.008 116 T CB 1.061 70.040 68.868 0.186 0.000 1.078 116 T HN 0.734 nan 8.240 nan 0.000 0.459 117 A N 3.868 126.772 122.820 0.140 0.000 2.275 117 A HA 0.306 4.626 4.320 0.000 0.000 0.212 117 A C 0.737 178.505 177.584 0.307 0.000 1.201 117 A CA -0.164 51.904 52.037 0.052 0.000 0.843 117 A CB -0.161 18.886 19.000 0.078 0.000 0.873 117 A HN 0.712 nan 8.150 nan 0.000 0.492 118 N N 1.231 120.129 118.700 0.330 0.000 2.402 118 N HA 0.110 4.850 4.740 0.000 0.000 0.259 118 N C 0.630 176.327 175.510 0.310 0.000 1.167 118 N CA 0.143 53.365 53.050 0.288 0.000 0.949 118 N CB 1.033 39.699 38.487 0.298 0.000 1.212 118 N HN 0.383 nan 8.380 nan 0.000 0.493 119 K N 0.378 120.908 120.400 0.217 0.000 2.097 119 K HA -0.064 4.256 4.320 0.000 0.000 0.206 119 K C -0.324 176.284 176.600 0.013 0.000 1.049 119 K CA 0.865 57.144 56.287 -0.013 0.000 0.933 119 K CB 0.203 32.671 32.500 -0.054 0.000 0.717 119 K HN 0.398 nan 8.250 nan 0.000 0.442 120 D N 1.343 121.800 120.400 0.096 0.000 2.441 120 D HA 0.174 4.814 4.640 0.000 0.000 0.221 120 D C -0.368 176.081 176.300 0.249 0.000 1.156 120 D CA 0.016 54.098 54.000 0.138 0.000 0.896 120 D CB 0.404 41.298 40.800 0.157 0.000 1.028 120 D HN 0.055 nan 8.370 nan 0.000 0.509 121 I N 1.521 122.173 120.570 0.137 0.000 2.379 121 I HA -0.011 4.159 4.170 0.000 0.000 0.290 121 I C 1.219 177.316 176.117 -0.032 0.000 1.063 121 I CA -0.295 61.078 61.300 0.122 0.000 1.351 121 I CB 0.783 38.827 38.000 0.074 0.000 1.410 121 I HN 0.144 nan 8.210 nan 0.000 0.505 122 S N 4.809 120.393 115.700 -0.194 0.000 2.554 122 S HA 0.012 4.482 4.470 0.000 0.000 0.290 122 S C 1.380 175.798 174.600 -0.303 0.000 1.309 122 S CA 0.222 58.122 58.200 -0.499 0.000 1.047 122 S CB 0.889 63.778 63.200 -0.519 0.000 0.828 122 S HN 0.740 nan 8.310 nan 0.000 0.509 123 A N 4.161 126.696 122.820 -0.474 0.000 2.066 123 A HA 0.079 4.399 4.320 0.000 0.000 0.218 123 A C 1.423 178.710 177.584 -0.495 0.000 1.157 123 A CA 0.988 52.735 52.037 -0.483 0.000 0.670 123 A CB -0.641 17.995 19.000 -0.607 0.000 0.804 123 A HN 0.943 nan 8.150 nan 0.000 0.453 124 Y N -0.159 119.974 120.300 -0.278 0.000 2.519 124 Y HA -0.019 4.531 4.550 0.000 0.000 0.287 124 Y C 2.657 178.597 175.900 0.068 0.000 1.128 124 Y CA 1.208 59.154 58.100 -0.256 0.000 1.282 124 Y CB -0.745 37.414 38.460 -0.501 0.000 1.027 124 Y HN 0.217 nan 8.280 nan 0.000 0.551 125 T N 0.447 115.105 114.554 0.174 0.000 2.732 125 T HA -0.110 4.240 4.350 0.000 0.000 0.261 125 T C 2.018 176.790 174.700 0.120 0.000 1.040 125 T CA 1.435 63.643 62.100 0.180 0.000 1.145 125 T CB -0.397 68.544 68.868 0.122 0.000 0.866 125 T HN 0.215 nan 8.240 nan 0.000 0.427 126 I N 1.491 122.085 120.570 0.039 0.000 2.264 126 I HA -0.208 3.962 4.170 0.000 0.000 0.248 126 I C 2.887 179.040 176.117 0.061 0.000 1.111 126 I CA 1.054 62.371 61.300 0.028 0.000 1.382 126 I CB -0.503 37.474 38.000 -0.038 0.000 1.060 126 I HN 0.199 nan 8.210 nan 0.000 0.418 127 A N 0.670 123.508 122.820 0.031 0.000 1.858 127 A HA -0.283 4.037 4.320 0.000 0.000 0.216 127 A C 2.230 179.930 177.584 0.194 0.000 1.190 127 A CA 2.147 54.230 52.037 0.077 0.000 0.617 127 A CB -0.626 18.373 19.000 -0.001 0.000 0.827 127 A HN 0.418 nan 8.150 nan 0.000 0.443 128 E N 0.310 120.664 120.200 0.256 0.000 2.058 128 E HA -0.184 4.166 4.350 0.000 0.000 0.194 128 E C 2.210 178.912 176.600 0.169 0.000 0.997 128 E CA 1.887 58.451 56.400 0.274 0.000 0.801 128 E CB -0.460 29.423 29.700 0.306 0.000 0.746 128 E HN 0.523 nan 8.360 nan 0.000 0.450 129 S N -1.516 114.274 115.700 0.150 0.000 2.402 129 S HA -0.185 4.285 4.470 0.000 0.000 0.229 129 S C 2.009 176.682 174.600 0.122 0.000 1.021 129 S CA 1.148 59.417 58.200 0.116 0.000 0.974 129 S CB -0.589 62.676 63.200 0.109 0.000 0.800 129 S HN 0.538 nan 8.310 nan 0.000 0.484 130 Y N 1.445 121.764 120.300 0.032 0.000 2.243 130 Y HA 0.219 4.769 4.550 0.000 0.000 0.293 130 Y C 1.839 177.749 175.900 0.016 0.000 1.124 130 Y CA 1.434 59.544 58.100 0.017 0.000 1.159 130 Y CB -0.167 38.299 38.460 0.009 0.000 1.008 130 Y HN 0.252 nan 8.280 nan 0.000 0.527 131 L N -1.519 119.748 121.223 0.074 0.000 2.270 131 L HA -0.061 4.279 4.340 0.000 0.000 0.210 131 L C 1.897 178.736 176.870 -0.051 0.000 1.104 131 L CA 0.355 55.196 54.840 0.002 0.000 0.804 131 L CB -0.233 41.898 42.059 0.121 0.000 0.937 131 L HN 0.025 nan 8.230 nan 0.000 0.450 132 V N -0.997 118.903 119.914 -0.023 0.000 3.354 132 V HA 0.082 4.202 4.120 0.000 0.000 0.258 132 V C 0.822 176.860 176.094 -0.093 0.000 1.159 132 V CA 0.212 62.480 62.300 -0.053 0.000 1.125 132 V CB -0.499 31.315 31.823 -0.016 0.000 0.774 132 V HN 0.482 nan 8.190 nan 0.000 0.464 136 I N 1.545 122.144 120.570 0.048 0.000 2.377 136 I HA 0.333 4.503 4.170 0.000 0.000 0.293 136 I C -0.430 175.595 176.117 -0.153 0.000 0.987 136 I CA -0.309 60.977 61.300 -0.023 0.000 1.185 136 I CB 1.790 39.802 38.000 0.020 0.000 1.341 136 I HN 0.477 nan 8.210 nan 0.000 0.455 137 Q N 5.490 125.084 119.800 -0.343 0.000 2.347 137 Q HA 0.264 4.604 4.340 0.000 0.000 0.262 137 Q C -1.198 174.684 176.000 -0.195 0.000 0.980 137 Q CA -0.780 54.763 55.803 -0.433 0.000 0.867 137 Q CB 2.172 30.352 28.738 -0.931 0.000 1.242 137 Q HN 0.502 nan 8.270 nan 0.000 0.453 138 Y N 3.895 124.123 120.300 -0.120 0.000 2.402 138 Y HA 0.197 4.747 4.550 0.000 0.000 0.333 138 Y C -0.779 175.136 175.900 0.025 0.000 1.076 138 Y CA 0.010 58.100 58.100 -0.017 0.000 1.299 138 Y CB 0.544 39.004 38.460 -0.000 0.000 1.197 138 Y HN 0.413 nan 8.280 nan 0.000 0.517 139 R N 5.895 125.941 120.500 -0.757 0.000 2.538 139 R HA 0.151 4.491 4.340 0.000 0.000 0.292 139 R C -0.686 175.168 176.300 -0.743 0.000 1.008 139 R CA -0.889 54.874 56.100 -0.563 0.000 0.896 139 R CB 1.604 31.863 30.300 -0.068 0.000 1.187 139 R HN 0.872 nan 8.270 nan 0.000 0.440 140 E N 2.260 122.126 120.200 -0.556 0.000 2.418 140 E HA -0.032 4.318 4.350 0.000 0.000 0.261 140 E C 0.613 177.187 176.600 -0.044 0.000 1.070 140 E CA -0.196 56.100 56.400 -0.174 0.000 0.931 140 E CB 1.059 30.782 29.700 0.039 0.000 0.954 140 E HN 0.215 nan 8.360 nan 0.000 0.439 141 V N 2.632 122.567 119.914 0.036 0.000 2.688 141 V HA -0.264 3.856 4.120 0.000 0.000 0.256 141 V C 2.294 178.474 176.094 0.143 0.000 1.084 141 V CA 2.615 64.988 62.300 0.122 0.000 1.103 141 V CB -0.747 31.120 31.823 0.073 0.000 0.688 141 V HN 0.797 nan 8.190 nan 0.000 0.480 142 S N -1.247 114.508 115.700 0.092 0.000 2.522 142 S HA 0.009 4.479 4.470 0.000 0.000 0.227 142 S C 1.428 176.079 174.600 0.085 0.000 0.986 142 S CA 0.742 59.000 58.200 0.096 0.000 0.929 142 S CB -0.074 63.166 63.200 0.067 0.000 0.769 142 S HN 0.682 nan 8.310 nan 0.000 0.529 143 E N 1.216 121.452 120.200 0.060 0.000 2.562 143 E HA 0.155 4.506 4.350 0.000 0.000 0.214 143 E C -0.491 176.120 176.600 0.018 0.000 0.979 143 E CA 0.060 56.479 56.400 0.031 0.000 1.002 143 E CB 0.690 30.399 29.700 0.016 0.000 1.048 143 E HN 0.391 nan 8.360 nan 0.000 0.488 144 T N 4.358 118.931 114.554 0.032 0.000 2.761 144 T HA 0.140 4.490 4.350 0.000 0.000 0.287 144 T C -2.451 172.213 174.700 -0.061 0.000 0.931 144 T CA -1.026 61.028 62.100 -0.077 0.000 1.164 144 T CB 0.478 69.238 68.868 -0.181 0.000 0.876 144 T HN -0.087 nan 8.240 nan 0.000 0.534 145 P HA 0.086 nan 4.420 nan 0.000 0.262 145 P C 0.796 177.921 177.300 -0.291 0.000 1.182 145 P CA -0.063 62.927 63.100 -0.183 0.000 0.761 145 P CB 0.534 32.134 31.700 -0.167 0.000 0.795 146 R N 2.273 122.503 120.500 -0.450 0.000 2.237 146 R HA -0.084 4.256 4.340 0.000 0.000 0.219 146 R C 0.539 176.576 176.300 -0.438 0.000 1.080 146 R CA 1.117 56.719 56.100 -0.830 0.000 0.995 146 R CB -0.116 29.748 30.300 -0.728 0.000 0.875 146 R HN 0.618 nan 8.270 nan 0.000 0.462 147 D N 0.145 120.391 120.400 -0.256 0.000 3.163 147 D HA 0.062 4.702 4.640 0.000 0.000 0.284 147 D C -0.276 175.949 176.300 -0.125 0.000 1.368 147 D CA -0.080 53.826 54.000 -0.157 0.000 0.895 147 D CB -0.213 40.517 40.800 -0.116 0.000 1.061 147 D HN 0.029 nan 8.370 nan 0.000 0.496 148 L N 0.032 121.172 121.223 -0.139 0.000 2.322 148 L HA 0.314 4.654 4.340 0.000 0.000 0.279 148 L C 0.420 177.224 176.870 -0.110 0.000 1.036 148 L CA -0.677 54.075 54.840 -0.146 0.000 0.807 148 L CB 1.893 43.795 42.059 -0.262 0.000 1.226 148 L HN -0.077 nan 8.230 nan 0.000 0.433 149 T N 4.377 118.870 114.554 -0.101 0.000 3.185 149 T HA 0.297 4.647 4.350 0.000 0.000 0.287 149 T C 0.538 175.147 174.700 -0.151 0.000 1.051 149 T CA -0.132 61.906 62.100 -0.103 0.000 1.051 149 T CB -0.813 68.004 68.868 -0.086 0.000 1.034 149 T HN 0.257 nan 8.240 nan 0.000 0.685 150 I N 2.775 123.257 120.570 -0.147 0.000 2.453 150 I HA 0.015 4.186 4.170 0.000 0.000 0.300 150 I C 1.490 177.480 176.117 -0.211 0.000 1.159 150 I CA -0.082 61.109 61.300 -0.183 0.000 1.379 150 I CB 0.242 38.157 38.000 -0.142 0.000 1.460 150 I HN 0.524 nan 8.210 nan 0.000 0.601 151 S N 4.325 119.818 115.700 -0.344 0.000 2.406 151 S HA -0.051 4.419 4.470 0.000 0.000 0.228 151 S C 0.731 175.107 174.600 -0.373 0.000 1.020 151 S CA 0.960 58.882 58.200 -0.462 0.000 0.965 151 S CB -0.005 62.564 63.200 -1.052 0.000 0.798 151 S HN 0.647 nan 8.310 nan 0.000 0.488 152 K N -0.095 120.098 120.400 -0.345 0.000 2.582 152 K HA 0.507 4.827 4.320 0.000 0.000 0.259 152 K C -1.342 175.110 176.600 -0.246 0.000 0.973 152 K CA -0.321 55.823 56.287 -0.239 0.000 0.880 152 K CB 1.186 33.577 32.500 -0.182 0.000 1.310 152 K HN 0.114 nan 8.250 nan 0.000 0.443 156 V N 4.095 124.278 119.914 0.449 0.000 2.407 156 V HA 0.826 4.947 4.120 0.000 0.000 0.291 156 V C -1.391 174.889 176.094 0.310 0.000 1.018 156 V CA 0.346 62.921 62.300 0.458 0.000 0.842 156 V CB 1.347 33.486 31.823 0.528 0.000 0.996 156 V HN 0.835 nan 8.190 nan 0.000 0.426 157 D N 3.820 124.320 120.400 0.167 0.000 2.851 157 D HA 0.292 4.933 4.640 0.000 0.000 0.339 157 D C -1.421 174.860 176.300 -0.031 0.000 1.347 157 D CA -0.345 53.708 54.000 0.089 0.000 0.888 157 D CB 1.387 42.329 40.800 0.237 0.000 1.431 157 D HN 0.406 nan 8.370 nan 0.000 0.509 158 Y N 0.925 121.356 120.300 0.218 0.000 2.511 158 Y HA 0.135 4.685 4.550 0.000 0.000 0.332 158 Y C -1.135 174.817 175.900 0.087 0.000 1.177 158 Y CA -1.019 57.193 58.100 0.186 0.000 1.422 158 Y CB 0.137 38.700 38.460 0.172 0.000 1.271 158 Y HN 0.221 nan 8.280 nan 0.000 0.550 159 P HA -0.315 nan 4.420 nan 0.000 0.218 159 P C 1.457 178.822 177.300 0.109 0.000 1.152 159 P CA 2.043 65.213 63.100 0.116 0.000 0.857 159 P CB 0.212 31.980 31.700 0.113 0.000 0.787 160 Q N -0.497 119.382 119.800 0.132 0.000 2.187 160 Q HA -0.061 4.279 4.340 0.000 0.000 0.199 160 Q C 1.804 177.866 176.000 0.103 0.000 0.957 160 Q CA 1.473 57.334 55.803 0.096 0.000 0.857 160 Q CB -1.162 27.622 28.738 0.075 0.000 0.929 160 Q HN 0.115 nan 8.270 nan 0.000 0.453 161 V N 1.749 121.752 119.914 0.148 0.000 2.295 161 V HA -0.237 3.883 4.120 0.000 0.000 0.246 161 V C 2.645 178.808 176.094 0.116 0.000 1.049 161 V CA 1.343 63.727 62.300 0.140 0.000 1.024 161 V CB -0.584 31.362 31.823 0.205 0.000 0.648 161 V HN 0.268 nan 8.190 nan 0.000 0.447 162 I N -0.007 120.637 120.570 0.123 0.000 2.208 162 I HA -0.175 3.995 4.170 0.000 0.000 0.245 162 I C 2.625 178.787 176.117 0.076 0.000 1.097 162 I CA 1.480 62.843 61.300 0.105 0.000 1.363 162 I CB -1.280 36.767 38.000 0.077 0.000 1.051 162 I HN 0.350 nan 8.210 nan 0.000 0.413 163 E N 0.201 120.440 120.200 0.065 0.000 2.209 163 E HA -0.250 4.100 4.350 0.000 0.000 0.196 163 E C 2.127 178.758 176.600 0.052 0.000 0.993 163 E CA 1.012 57.443 56.400 0.052 0.000 0.819 163 E CB -0.109 29.618 29.700 0.046 0.000 0.745 163 E HN 0.454 nan 8.360 nan 0.000 0.477 164 Q N -0.201 119.632 119.800 0.055 0.000 2.137 164 Q HA -0.024 4.316 4.340 0.000 0.000 0.198 164 Q C 2.155 178.188 176.000 0.056 0.000 0.960 164 Q CA 0.574 56.404 55.803 0.045 0.000 0.847 164 Q CB 0.033 28.789 28.738 0.030 0.000 0.915 164 Q HN 0.095 nan 8.270 nan 0.000 0.448 165 V N 0.761 120.709 119.914 0.057 0.000 2.237 165 V HA -0.300 3.820 4.120 0.000 0.000 0.245 165 V C 2.241 178.415 176.094 0.135 0.000 1.046 165 V CA 2.161 64.520 62.300 0.099 0.000 1.007 165 V CB -0.739 31.089 31.823 0.009 0.000 0.638 165 V HN 0.395 nan 8.190 nan 0.000 0.445 166 K N 0.343 120.787 120.400 0.073 0.000 2.071 166 K HA -0.324 3.996 4.320 0.000 0.000 0.217 166 K C 2.122 178.755 176.600 0.056 0.000 1.054 166 K CA 2.247 58.568 56.287 0.056 0.000 0.937 166 K CB -0.452 32.077 32.500 0.048 0.000 0.719 166 K HN 0.461 nan 8.250 nan 0.000 0.454 167 A N 1.015 123.872 122.820 0.062 0.000 1.930 167 A HA -0.075 4.245 4.320 0.000 0.000 0.217 167 A C 1.042 178.667 177.584 0.069 0.000 1.175 167 A CA 0.976 53.045 52.037 0.053 0.000 0.627 167 A CB -0.262 18.766 19.000 0.045 0.000 0.815 167 A HN 0.356 nan 8.150 nan 0.000 0.443 171 Q N 1.176 120.847 119.800 -0.215 0.000 2.112 171 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 171 Q C 1.433 177.363 176.000 -0.117 0.000 0.987 171 Q CA 2.623 58.350 55.803 -0.127 0.000 0.858 171 Q CB -0.474 28.206 28.738 -0.097 0.000 0.905 171 Q HN 0.610 nan 8.270 nan 0.000 0.420 172 D N -1.339 118.953 120.400 -0.180 0.000 2.221 172 D HA -0.169 4.471 4.640 0.000 0.000 0.204 172 D C 1.187 177.518 176.300 0.052 0.000 0.982 172 D CA 1.010 54.942 54.000 -0.114 0.000 0.857 172 D CB -0.128 40.578 40.800 -0.157 0.000 0.934 172 D HN 0.286 nan 8.370 nan 0.000 0.475 173 F N 0.985 120.885 119.950 -0.084 0.000 2.234 173 F HA 0.129 4.656 4.527 0.000 0.000 0.296 173 F C 2.222 178.066 175.800 0.072 0.000 1.089 173 F CA 0.686 58.730 58.000 0.074 0.000 1.343 173 F CB -0.690 38.328 39.000 0.030 0.000 1.040 173 F HN 0.004 nan 8.300 nan 0.000 0.498 174 K N -0.031 120.471 120.400 0.170 0.000 2.147 174 K HA -0.174 4.146 4.320 0.000 0.000 0.205 174 K C 1.462 178.083 176.600 0.035 0.000 1.049 174 K CA 1.601 57.944 56.287 0.093 0.000 0.936 174 K CB -0.227 32.291 32.500 0.031 0.000 0.722 174 K HN 0.124 nan 8.250 nan 0.000 0.446 175 D N 0.320 120.712 120.400 -0.014 0.000 2.194 175 D HA -0.040 4.600 4.640 0.000 0.000 0.204 175 D C 1.837 178.048 176.300 -0.148 0.000 0.964 175 D CA 0.969 54.930 54.000 -0.066 0.000 0.846 175 D CB 0.155 40.913 40.800 -0.071 0.000 0.962 175 D HN 0.128 nan 8.370 nan 0.000 0.490 176 R N -1.178 119.146 120.500 -0.293 0.000 2.140 176 R HA 0.142 4.482 4.340 0.000 0.000 0.213 176 R C 0.127 175.978 176.300 -0.749 0.000 1.059 176 R CA 0.451 56.145 56.100 -0.676 0.000 1.000 176 R CB 0.339 29.932 30.300 -1.178 0.000 0.910 176 R HN 0.076 nan 8.270 nan 0.000 0.455 177 F N -1.615 118.351 119.950 0.027 0.000 2.654 177 F HA 0.336 4.863 4.527 0.000 0.000 0.334 177 F C 0.213 176.024 175.800 0.018 0.000 1.078 177 F CA -1.447 56.560 58.000 0.011 0.000 0.986 177 F CB 1.211 40.205 39.000 -0.008 0.000 1.362 177 F HN -0.376 nan 8.300 nan 0.000 0.498 178 S N 1.224 117.068 115.700 0.240 0.000 2.409 178 S HA 0.566 5.036 4.470 0.000 0.000 0.308 178 S C -1.163 173.520 174.600 0.139 0.000 1.080 178 S CA -0.421 57.861 58.200 0.137 0.000 1.081 178 S CB -0.423 62.830 63.200 0.089 0.000 1.009 178 S HN 0.389 nan 8.310 nan 0.000 0.502 179 V N 6.451 126.446 119.914 0.136 0.000 2.347 179 V HA 0.570 4.690 4.120 0.000 0.000 0.280 179 V C -0.335 175.818 176.094 0.098 0.000 1.021 179 V CA -0.529 61.850 62.300 0.132 0.000 0.847 179 V CB 1.256 33.170 31.823 0.152 0.000 0.990 179 V HN 0.679 nan 8.190 nan 0.000 0.444 180 V N 4.493 124.464 119.914 0.095 0.000 2.760 180 V HA 0.403 4.523 4.120 0.000 0.000 0.309 180 V C -0.347 175.795 176.094 0.079 0.000 1.077 180 V CA -0.737 61.607 62.300 0.073 0.000 0.910 180 V CB 2.077 33.935 31.823 0.058 0.000 1.008 180 V HN 0.921 nan 8.190 nan 0.000 0.424 181 Q N 2.229 122.065 119.800 0.061 0.000 2.406 181 Q HA 0.267 4.607 4.340 0.000 0.000 0.242 181 Q C 0.756 176.772 176.000 0.027 0.000 1.036 181 Q CA -0.029 55.805 55.803 0.052 0.000 0.904 181 Q CB 1.052 29.809 28.738 0.031 0.000 1.244 181 Q HN 0.936 nan 8.270 nan 0.000 0.478 182 S N 2.244 117.971 115.700 0.045 0.000 2.605 182 S HA 0.550 5.020 4.470 0.000 0.000 0.217 182 S C 0.216 174.799 174.600 -0.028 0.000 0.958 182 S CA 0.112 58.331 58.200 0.032 0.000 0.919 182 S CB 0.417 63.659 63.200 0.070 0.000 0.780 182 S HN 0.670 nan 8.310 nan 0.000 0.507 183 A N 0.922 123.667 122.820 -0.126 0.000 2.489 183 A HA 0.602 4.922 4.320 0.000 0.000 0.293 183 A C -2.803 174.524 177.584 -0.428 0.000 1.004 183 A CA -1.021 50.789 52.037 -0.379 0.000 0.626 183 A CB -0.261 18.284 19.000 -0.760 0.000 1.345 183 A HN 0.038 nan 8.150 nan 0.000 0.447 184 P HA -0.083 nan 4.420 nan 0.000 0.218 184 P C 0.661 177.785 177.300 -0.294 0.000 1.149 184 P CA 2.270 65.203 63.100 -0.278 0.000 0.817 184 P CB -0.168 31.448 31.700 -0.140 0.000 0.785 185 Y N -5.063 115.026 120.300 -0.352 0.000 2.467 185 Y HA 0.499 5.049 4.550 0.000 0.000 0.250 185 Y C 0.013 175.651 175.900 -0.438 0.000 1.155 185 Y CA -1.341 56.409 58.100 -0.585 0.000 1.249 185 Y CB -0.527 37.104 38.460 -1.381 0.000 1.146 185 Y HN -0.292 nan 8.280 nan 0.000 0.524 186 F N 2.462 122.265 119.950 -0.247 0.000 2.493 186 F HA 0.574 5.101 4.527 0.000 0.000 0.329 186 F C -0.449 175.352 175.800 0.003 0.000 1.126 186 F CA -2.599 55.377 58.000 -0.039 0.000 0.937 186 F CB 1.481 40.457 39.000 -0.039 0.000 1.146 186 F HN -0.154 nan 8.300 nan 0.000 0.442 187 I N 3.397 124.173 120.570 0.344 0.000 2.362 187 I HA 0.313 4.483 4.170 0.000 0.000 0.289 187 I C -0.357 175.920 176.117 0.268 0.000 0.994 187 I CA -0.526 60.940 61.300 0.277 0.000 1.158 187 I CB 1.702 39.880 38.000 0.296 0.000 1.315 187 I HN 0.518 nan 8.210 nan 0.000 0.451 188 E N 5.041 125.336 120.200 0.159 0.000 2.179 188 E HA 0.632 4.982 4.350 0.000 0.000 0.275 188 E C -1.009 175.637 176.600 0.078 0.000 0.945 188 E CA -0.604 55.838 56.400 0.070 0.000 0.792 188 E CB 2.859 32.571 29.700 0.020 0.000 1.125 188 E HN 0.286 nan 8.360 nan 0.000 0.397 192 R N 1.910 122.473 120.500 0.104 0.000 2.261 192 R HA -0.067 4.273 4.340 0.000 0.000 0.236 192 R C 0.071 176.374 176.300 0.004 0.000 1.141 192 R CA 1.463 57.591 56.100 0.047 0.000 1.001 192 R CB 0.140 30.442 30.300 0.002 0.000 0.866 192 R HN 0.460 nan 8.270 nan 0.000 0.468 193 R N -0.229 120.261 120.500 -0.016 0.000 2.724 193 R HA 0.456 4.797 4.340 0.000 0.000 0.284 193 R C -1.391 174.768 176.300 -0.235 0.000 1.481 193 R CA -0.206 55.835 56.100 -0.098 0.000 1.652 193 R CB 1.412 31.665 30.300 -0.079 0.000 1.175 193 R HN 0.033 nan 8.270 nan 0.000 0.613 194 A N 1.197 123.921 122.820 -0.161 0.000 2.599 194 A HA 0.459 4.779 4.320 0.000 0.000 0.281 194 A C -0.543 176.984 177.584 -0.094 0.000 1.137 194 A CA -0.633 51.295 52.037 -0.180 0.000 0.767 194 A CB 1.076 20.051 19.000 -0.042 0.000 1.266 194 A HN 0.576 nan 8.150 nan 0.000 0.420 195 S N 1.244 116.873 115.700 -0.117 0.000 2.638 195 S HA 0.575 5.045 4.470 0.000 0.000 0.302 195 S C 0.530 175.094 174.600 -0.061 0.000 1.096 195 S CA -0.760 57.400 58.200 -0.067 0.000 0.953 195 S CB 1.684 64.842 63.200 -0.070 0.000 1.107 195 S HN 0.474 nan 8.310 nan 0.000 0.503 196 K N 0.468 120.847 120.400 -0.036 0.000 2.283 196 K HA 0.067 4.387 4.320 0.000 0.000 0.202 196 K C 1.977 178.535 176.600 -0.071 0.000 1.048 196 K CA 1.187 57.455 56.287 -0.032 0.000 0.948 196 K CB -0.591 31.902 32.500 -0.012 0.000 0.742 196 K HN 0.749 nan 8.250 nan 0.000 0.458 197 G N 0.671 109.418 108.800 -0.087 0.000 2.454 197 G HA2 -0.170 3.790 3.960 0.000 0.000 0.214 197 G HA3 -0.170 3.790 3.960 0.000 0.000 0.214 197 G C 1.600 176.348 174.900 -0.254 0.000 1.217 197 G CA 0.707 45.719 45.100 -0.147 0.000 0.799 197 G HN 0.372 nan 8.290 nan 0.000 0.538 198 G N 0.210 108.895 108.800 -0.191 0.000 2.469 198 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 198 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 198 G C 1.829 176.618 174.900 -0.186 0.000 1.150 198 G CA 1.904 46.885 45.100 -0.198 0.000 0.763 198 G HN 0.411 nan 8.290 nan 0.000 0.561 199 T N 0.762 115.233 114.554 -0.138 0.000 2.904 199 T HA -0.038 4.312 4.350 0.000 0.000 0.267 199 T C 2.209 176.854 174.700 -0.091 0.000 1.059 199 T CA 0.972 63.039 62.100 -0.056 0.000 1.137 199 T CB -0.113 68.757 68.868 0.004 0.000 0.879 199 T HN 0.150 nan 8.240 nan 0.000 0.467 200 L N 1.469 122.597 121.223 -0.157 0.000 1.994 200 L HA -0.016 4.324 4.340 0.000 0.000 0.208 200 L C 2.599 179.315 176.870 -0.257 0.000 1.071 200 L CA 2.019 56.757 54.840 -0.169 0.000 0.745 200 L CB -1.194 40.762 42.059 -0.172 0.000 0.892 200 L HN 0.215 nan 8.230 nan 0.000 0.431 201 S N -0.524 114.851 115.700 -0.541 0.000 2.378 201 S HA -0.324 4.146 4.470 0.000 0.000 0.229 201 S C 1.895 176.406 174.600 -0.148 0.000 1.052 201 S CA 2.068 59.952 58.200 -0.528 0.000 1.084 201 S CB -0.535 62.321 63.200 -0.573 0.000 0.950 201 S HN 0.682 nan 8.310 nan 0.000 0.440 202 E N 0.279 120.411 120.200 -0.113 0.000 2.077 202 E HA -0.153 4.197 4.350 0.000 0.000 0.193 202 E C 2.152 178.723 176.600 -0.048 0.000 0.989 202 E CA 1.365 57.739 56.400 -0.043 0.000 0.800 202 E CB -0.370 29.329 29.700 -0.001 0.000 0.746 202 E HN 0.499 nan 8.360 nan 0.000 0.452 203 L N 0.823 122.007 121.223 -0.065 0.000 2.131 203 L HA -0.143 4.197 4.340 0.000 0.000 0.210 203 L C 2.083 178.894 176.870 -0.099 0.000 1.092 203 L CA 1.267 56.051 54.840 -0.094 0.000 0.759 203 L CB -0.100 41.905 42.059 -0.090 0.000 0.903 203 L HN -0.065 nan 8.230 nan 0.000 0.435 204 V N -0.355 119.534 119.914 -0.041 0.000 2.283 204 V HA -0.215 3.905 4.120 0.000 0.000 0.243 204 V C 2.206 178.303 176.094 0.005 0.000 1.039 204 V CA 1.823 64.128 62.300 0.009 0.000 1.016 204 V CB -0.734 31.166 31.823 0.129 0.000 0.650 204 V HN 0.409 nan 8.190 nan 0.000 0.449 205 D N -0.381 120.028 120.400 0.016 0.000 2.190 205 D HA -0.246 4.395 4.640 0.000 0.000 0.200 205 D C 2.128 178.417 176.300 -0.017 0.000 0.992 205 D CA 1.416 55.422 54.000 0.010 0.000 0.854 205 D CB -0.125 40.684 40.800 0.015 0.000 0.936 205 D HN 0.515 nan 8.370 nan 0.000 0.462 206 Q N -0.530 119.245 119.800 -0.042 0.000 2.378 206 Q HA -0.024 4.316 4.340 0.000 0.000 0.205 206 Q C 1.357 177.307 176.000 -0.083 0.000 0.954 206 Q CA 0.338 56.104 55.803 -0.061 0.000 0.901 206 Q CB 0.182 28.871 28.738 -0.081 0.000 0.981 206 Q HN 0.085 nan 8.270 nan 0.000 0.483 207 L N -1.156 120.011 121.223 -0.094 0.000 2.607 207 L HA 0.299 4.639 4.340 0.000 0.000 0.228 207 L C 1.061 177.907 176.870 -0.039 0.000 1.123 207 L CA 1.076 55.857 54.840 -0.098 0.000 0.890 207 L CB 0.510 42.485 42.059 -0.140 0.000 1.103 207 L HN 0.299 nan 8.230 nan 0.000 0.468 208 G N -0.689 108.097 108.800 -0.024 0.000 2.137 208 G HA2 -0.243 3.717 3.960 0.000 0.000 0.237 208 G HA3 -0.243 3.717 3.960 0.000 0.000 0.237 208 G C 0.283 175.183 174.900 0.000 0.000 1.002 208 G CA 0.617 45.713 45.100 -0.007 0.000 0.702 208 G HN 0.286 nan 8.290 nan 0.000 0.515 209 L N -1.395 119.829 121.223 0.002 0.000 2.464 209 L HA 1.000 5.340 4.340 0.000 0.000 0.264 209 L C 0.652 177.536 176.870 0.022 0.000 1.062 209 L CA -0.404 54.443 54.840 0.011 0.000 0.935 209 L CB 2.019 44.086 42.059 0.015 0.000 1.603 209 L HN 0.280 nan 8.230 nan 0.000 0.528 210 T N -2.255 112.310 114.554 0.019 0.000 2.802 210 T HA 0.478 4.828 4.350 0.000 0.000 0.311 210 T C 0.509 175.186 174.700 -0.038 0.000 1.405 210 T CA 0.182 62.289 62.100 0.013 0.000 1.016 210 T CB 1.437 70.300 68.868 -0.010 0.000 1.352 210 T HN 0.647 nan 8.240 nan 0.000 0.498 211 A N 1.440 124.172 122.820 -0.146 0.000 1.909 211 A HA -0.145 4.176 4.320 0.000 0.000 0.221 211 A C 1.335 178.776 177.584 -0.238 0.000 1.223 211 A CA 2.848 54.634 52.037 -0.418 0.000 0.658 211 A CB -1.411 17.206 19.000 -0.639 0.000 0.831 211 A HN 0.933 nan 8.150 nan 0.000 0.462 212 D N 0.041 120.350 120.400 -0.150 0.000 2.368 212 D HA 0.059 4.699 4.640 0.000 0.000 0.250 212 D C 0.269 176.534 176.300 -0.059 0.000 1.142 212 D CA 0.669 54.610 54.000 -0.099 0.000 0.925 212 D CB 0.058 40.815 40.800 -0.072 0.000 0.896 212 D HN 0.460 nan 8.370 nan 0.000 0.525 213 D N -0.464 119.906 120.400 -0.049 0.000 2.469 213 D HA 0.088 4.728 4.640 0.000 0.000 0.213 213 D C 0.367 176.664 176.300 -0.004 0.000 1.135 213 D CA 0.094 54.084 54.000 -0.015 0.000 0.834 213 D CB 1.336 42.137 40.800 0.000 0.000 1.009 213 D HN 0.053 nan 8.370 nan 0.000 0.507 217 L N 2.512 123.739 121.223 0.008 0.000 2.296 217 L HA 0.902 5.242 4.340 0.000 0.000 0.286 217 L C 0.753 177.625 176.870 0.003 0.000 1.023 217 L CA 0.182 55.023 54.840 0.001 0.000 0.812 217 L CB 1.576 43.639 42.059 0.007 0.000 1.223 217 L HN 1.208 nan 8.230 nan 0.000 0.421 218 G N 0.847 109.648 108.800 0.000 0.000 2.690 218 G HA2 0.517 4.477 3.960 0.000 0.000 0.291 218 G HA3 0.517 4.477 3.960 0.000 0.000 0.291 218 G C -0.557 174.343 174.900 0.001 0.000 1.403 218 G CA -0.046 45.055 45.100 0.002 0.000 0.864 218 G HN 0.660 nan 8.290 nan 0.000 0.480 219 D N -2.216 118.185 120.400 0.002 0.000 2.434 219 D HA 0.091 4.731 4.640 0.000 0.000 0.288 219 D C 0.983 177.286 176.300 0.004 0.000 1.083 219 D CA 0.347 54.348 54.000 0.002 0.000 0.903 219 D CB 0.130 40.931 40.800 0.001 0.000 1.476 219 D HN 0.582 nan 8.370 nan 0.000 0.502 220 Q N -0.077 119.727 119.800 0.006 0.000 2.699 220 Q HA 0.580 4.920 4.340 0.000 0.000 0.240 220 Q C 1.457 177.461 176.000 0.007 0.000 1.033 220 Q CA -0.690 55.117 55.803 0.007 0.000 0.938 220 Q CB 0.738 29.482 28.738 0.009 0.000 1.312 220 Q HN -0.017 nan 8.270 nan 0.000 0.507 221 G N 1.554 110.360 108.800 0.009 0.000 2.545 221 G HA2 -0.367 3.593 3.960 0.000 0.000 0.217 221 G HA3 -0.367 3.593 3.960 0.000 0.000 0.217 221 G C 1.173 176.078 174.900 0.008 0.000 1.218 221 G CA 1.177 46.282 45.100 0.008 0.000 0.787 221 G HN 0.886 nan 8.290 nan 0.000 0.571 222 N N 1.315 120.020 118.700 0.009 0.000 2.430 222 N HA -0.101 4.639 4.740 0.000 0.000 0.186 222 N C 1.135 176.648 175.510 0.004 0.000 1.032 222 N CA 1.601 54.655 53.050 0.007 0.000 0.893 222 N CB -0.533 37.960 38.487 0.010 0.000 0.957 222 N HN 0.210 nan 8.380 nan 0.000 0.442 223 D N 0.725 121.129 120.400 0.006 0.000 2.269 223 D HA 0.006 4.647 4.640 0.000 0.000 0.208 223 D C 1.976 178.282 176.300 0.009 0.000 0.963 223 D CA -0.026 53.978 54.000 0.007 0.000 0.864 223 D CB -0.106 40.698 40.800 0.007 0.000 0.936 223 D HN 0.249 nan 8.370 nan 0.000 0.505 224 L N 0.807 122.035 121.223 0.008 0.000 1.965 224 L HA -0.201 4.139 4.340 0.000 0.000 0.226 224 L C 1.523 178.403 176.870 0.017 0.000 1.083 224 L CA 1.709 56.555 54.840 0.010 0.000 0.790 224 L CB -0.776 41.287 42.059 0.007 0.000 0.898 224 L HN 0.203 nan 8.230 nan 0.000 0.439 228 K N 1.086 121.514 120.400 0.047 0.000 1.965 228 K HA -0.210 4.110 4.320 0.000 0.000 0.218 228 K C 2.024 178.658 176.600 0.057 0.000 1.048 228 K CA 2.473 58.784 56.287 0.040 0.000 0.960 228 K CB -0.584 31.943 32.500 0.045 0.000 0.732 228 K HN 0.245 nan 8.250 nan 0.000 0.444 229 Y N 1.714 122.003 120.300 -0.019 0.000 2.073 229 Y HA -0.417 4.134 4.550 0.000 0.000 0.270 229 Y C 2.212 178.100 175.900 -0.020 0.000 1.226 229 Y CA 2.063 60.153 58.100 -0.017 0.000 1.117 229 Y CB -0.773 37.678 38.460 -0.015 0.000 0.939 229 Y HN 0.230 nan 8.280 nan 0.000 0.504 230 A N 0.330 123.147 122.820 -0.006 0.000 1.929 230 A HA -0.120 4.200 4.320 0.000 0.000 0.221 230 A C 1.869 179.320 177.584 -0.223 0.000 1.211 230 A CA 2.140 54.119 52.037 -0.097 0.000 0.657 230 A CB -1.840 17.167 19.000 0.012 0.000 0.827 230 A HN 1.574 nan 8.150 nan 0.000 0.462 231 G N -1.934 106.762 108.800 -0.174 0.000 2.460 231 G HA2 0.194 4.154 3.960 0.000 0.000 0.259 231 G HA3 0.194 4.154 3.960 0.000 0.000 0.259 231 G C 0.118 174.950 174.900 -0.114 0.000 0.959 231 G CA 0.387 45.400 45.100 -0.146 0.000 1.330 231 G HN 2.214 nan 8.290 nan 0.000 0.451 232 L N -0.940 120.218 121.223 -0.109 0.000 3.456 232 L HA 0.014 4.354 4.340 0.000 0.000 0.458 232 L C 0.722 177.516 176.870 -0.126 0.000 1.264 232 L CA 1.319 56.079 54.840 -0.133 0.000 0.850 232 L CB -1.203 40.788 42.059 -0.114 0.000 1.934 232 L HN 2.006 nan 8.230 nan 0.000 0.696 233 G N 0.795 109.534 108.800 -0.102 0.000 2.338 233 G HA2 0.545 4.506 3.960 0.000 0.000 0.295 233 G HA3 0.545 4.506 3.960 0.000 0.000 0.295 233 G C -0.265 174.568 174.900 -0.111 0.000 1.132 233 G CA -0.022 45.033 45.100 -0.074 0.000 0.922 233 G HN 0.370 nan 8.290 nan 0.000 0.427 234 V N 2.822 122.665 119.914 -0.118 0.000 2.350 234 V HA 0.568 4.688 4.120 0.000 0.000 0.276 234 V C 0.911 176.971 176.094 -0.057 0.000 1.028 234 V CA -0.729 61.491 62.300 -0.133 0.000 0.860 234 V CB 0.543 32.264 31.823 -0.170 0.000 0.990 234 V HN 1.005 nan 8.190 nan 0.000 0.453 238 N N 1.427 120.131 118.700 0.007 0.000 2.280 238 N HA 0.532 5.272 4.740 0.000 0.000 0.192 238 N C 0.868 176.381 175.510 0.005 0.000 1.109 238 N CA 0.446 53.499 53.050 0.006 0.000 0.855 238 N CB 0.407 38.897 38.487 0.005 0.000 0.974 238 N HN 0.520 nan 8.380 nan 0.000 0.482 239 A N 1.183 124.006 122.820 0.005 0.000 2.466 239 A HA 0.391 4.712 4.320 0.000 0.000 0.238 239 A C 0.723 178.310 177.584 0.005 0.000 1.074 239 A CA -0.694 51.346 52.037 0.004 0.000 0.774 239 A CB -0.225 18.776 19.000 0.003 0.000 1.015 239 A HN 0.448 nan 8.150 nan 0.000 0.498 240 I N -1.009 119.564 120.570 0.005 0.000 3.004 240 I HA 0.207 4.377 4.170 0.000 0.000 0.287 240 I C 0.304 176.424 176.117 0.004 0.000 1.144 240 I CA -0.503 60.800 61.300 0.005 0.000 1.353 240 I CB 0.188 38.191 38.000 0.005 0.000 1.417 240 I HN 0.574 nan 8.210 nan 0.000 0.602 241 D N 1.161 121.563 120.400 0.004 0.000 2.182 241 D HA -0.192 4.448 4.640 0.000 0.000 0.201 241 D C 1.757 178.058 176.300 0.002 0.000 0.986 241 D CA 1.653 55.655 54.000 0.003 0.000 0.847 241 D CB -0.118 40.684 40.800 0.004 0.000 0.942 241 D HN 0.792 nan 8.370 nan 0.000 0.467 242 E N -0.075 120.126 120.200 0.003 0.000 2.358 242 E HA -0.063 4.287 4.350 0.000 0.000 0.195 242 E C 1.709 178.310 176.600 0.001 0.000 1.010 242 E CA 0.214 56.616 56.400 0.002 0.000 0.856 242 E CB 0.318 30.020 29.700 0.003 0.000 0.795 242 E HN 0.023 nan 8.360 nan 0.000 0.504 243 V N 1.245 121.160 119.914 0.001 0.000 2.407 243 V HA -0.192 3.928 4.120 0.000 0.000 0.245 243 V C 2.046 178.138 176.094 -0.003 0.000 1.041 243 V CA 1.694 63.994 62.300 0.000 0.000 1.040 243 V CB -0.299 31.525 31.823 0.001 0.000 0.671 243 V HN 0.209 nan 8.190 nan 0.000 0.455 244 K N -0.048 120.350 120.400 -0.003 0.000 2.148 244 K HA -0.128 4.192 4.320 0.000 0.000 0.204 244 K C 2.086 178.682 176.600 -0.006 0.000 1.050 244 K CA 1.085 57.369 56.287 -0.005 0.000 0.942 244 K CB -0.172 32.327 32.500 -0.001 0.000 0.724 244 K HN 0.492 nan 8.250 nan 0.000 0.446 245 E N 1.122 121.320 120.200 -0.004 0.000 2.058 245 E HA -0.190 4.160 4.350 0.000 0.000 0.194 245 E C 2.070 178.665 176.600 -0.008 0.000 0.997 245 E CA 1.470 57.868 56.400 -0.004 0.000 0.801 245 E CB -0.251 29.448 29.700 -0.002 0.000 0.746 245 E HN 0.335 nan 8.360 nan 0.000 0.450 246 A N 1.628 124.444 122.820 -0.007 0.000 2.016 246 A HA 0.222 4.542 4.320 0.000 0.000 0.217 246 A C 1.546 179.120 177.584 -0.017 0.000 1.162 246 A CA 0.719 52.751 52.037 -0.009 0.000 0.662 246 A CB -0.287 18.712 19.000 -0.003 0.000 0.812 246 A HN 0.226 nan 8.150 nan 0.000 0.450 247 A N -0.908 121.899 122.820 -0.021 0.000 2.448 247 A HA 0.333 4.653 4.320 0.000 0.000 0.239 247 A C 0.833 178.387 177.584 -0.049 0.000 1.080 247 A CA 0.331 52.346 52.037 -0.037 0.000 0.779 247 A CB 0.184 19.161 19.000 -0.038 0.000 1.026 247 A HN 0.380 nan 8.150 nan 0.000 0.499 248 Q N -0.339 119.414 119.800 -0.077 0.000 2.297 248 Q HA 0.413 4.753 4.340 0.000 0.000 0.203 248 Q C 0.639 176.580 176.000 -0.099 0.000 0.931 248 Q CA 1.381 57.133 55.803 -0.086 0.000 0.885 248 Q CB 0.247 28.921 28.738 -0.106 0.000 0.991 248 Q HN 0.922 nan 8.270 nan 0.000 0.498 249 A N -1.105 121.628 122.820 -0.145 0.000 2.504 249 A HA 0.819 5.139 4.320 0.000 0.000 0.285 249 A C -1.205 176.338 177.584 -0.068 0.000 1.261 249 A CA -0.594 51.371 52.037 -0.120 0.000 0.741 249 A CB 1.332 20.149 19.000 -0.306 0.000 1.327 249 A HN -0.047 nan 8.150 nan 0.000 0.441 250 V N -1.043 118.873 119.914 0.003 0.000 3.130 250 V HA 0.842 4.962 4.120 0.000 0.000 0.310 250 V C -0.054 176.085 176.094 0.076 0.000 1.158 250 V CA -0.234 62.080 62.300 0.022 0.000 1.029 250 V CB 2.188 34.023 31.823 0.020 0.000 1.057 250 V HN 1.149 nan 8.190 nan 0.000 0.436 251 T N 0.923 115.514 114.554 0.063 0.000 2.812 251 T HA 0.630 4.980 4.350 0.000 0.000 0.294 251 T C -0.803 173.926 174.700 0.048 0.000 1.159 251 T CA -0.518 61.632 62.100 0.083 0.000 1.008 251 T CB 1.328 70.258 68.868 0.103 0.000 1.289 251 T HN 0.479 nan 8.240 nan 0.000 0.514 252 L N 1.780 123.028 121.223 0.042 0.000 2.492 252 L HA 0.231 4.571 4.340 0.000 0.000 0.280 252 L C 1.302 178.183 176.870 0.019 0.000 1.240 252 L CA -0.054 54.800 54.840 0.025 0.000 0.831 252 L CB 0.423 42.493 42.059 0.018 0.000 1.100 252 L HN 0.649 nan 8.230 nan 0.000 0.505 253 T N 0.479 115.040 114.554 0.012 0.000 2.868 253 T HA -0.017 4.333 4.350 0.000 0.000 0.292 253 T C 1.357 176.059 174.700 0.003 0.000 1.028 253 T CA -0.452 61.653 62.100 0.008 0.000 1.059 253 T CB 0.468 69.340 68.868 0.007 0.000 0.991 253 T HN 0.816 nan 8.240 nan 0.000 0.531 254 N N 2.100 120.800 118.700 -0.001 0.000 2.513 254 N HA -0.087 4.653 4.740 0.000 0.000 0.187 254 N C 1.584 177.088 175.510 -0.009 0.000 1.056 254 N CA 1.293 54.338 53.050 -0.008 0.000 0.907 254 N CB -0.355 38.124 38.487 -0.013 0.000 0.954 254 N HN 0.564 nan 8.380 nan 0.000 0.445 255 A N 0.754 123.572 122.820 -0.003 0.000 1.984 255 A HA 0.044 4.364 4.320 0.000 0.000 0.214 255 A C 1.757 179.340 177.584 -0.002 0.000 1.173 255 A CA 0.415 52.451 52.037 -0.002 0.000 0.673 255 A CB -0.156 18.845 19.000 0.001 0.000 0.830 255 A HN 0.386 nan 8.150 nan 0.000 0.453 256 E N 0.305 120.505 120.200 0.000 0.000 2.445 256 E HA 0.016 4.366 4.350 0.000 0.000 0.189 256 E C -0.547 176.053 176.600 0.000 0.000 1.069 256 E CA -0.214 56.186 56.400 0.001 0.000 0.871 256 E CB -0.068 29.634 29.700 0.004 0.000 0.991 256 E HN 0.481 nan 8.360 nan 0.000 0.481 257 N N -0.035 118.663 118.700 -0.003 0.000 2.754 257 N HA -0.170 4.570 4.740 0.000 0.000 0.248 257 N C 0.874 176.386 175.510 0.003 0.000 1.093 257 N CA 0.725 53.773 53.050 -0.005 0.000 0.699 257 N CB -1.786 36.697 38.487 -0.006 0.000 1.016 257 N HN 0.468 nan 8.380 nan 0.000 0.552 258 G N -0.520 108.285 108.800 0.008 0.000 2.507 258 G HA2 -0.271 3.689 3.960 0.000 0.000 0.221 258 G HA3 -0.271 3.689 3.960 0.000 0.000 0.221 258 G C 1.552 176.470 174.900 0.030 0.000 1.119 258 G CA 1.238 46.351 45.100 0.021 0.000 0.751 258 G HN 0.366 nan 8.290 nan 0.000 0.574 259 V N 1.324 121.248 119.914 0.016 0.000 2.295 259 V HA -0.117 4.003 4.120 0.000 0.000 0.246 259 V C 3.295 179.402 176.094 0.023 0.000 1.049 259 V CA 2.021 64.332 62.300 0.018 0.000 1.024 259 V CB -0.898 30.924 31.823 -0.003 0.000 0.648 259 V HN 0.476 nan 8.190 nan 0.000 0.447 260 A N -0.263 122.563 122.820 0.010 0.000 2.019 260 A HA -0.009 4.312 4.320 0.000 0.000 0.219 260 A C 2.264 179.855 177.584 0.011 0.000 1.164 260 A CA 1.883 53.924 52.037 0.008 0.000 0.644 260 A CB -0.502 18.498 19.000 -0.001 0.000 0.805 260 A HN 0.580 nan 8.150 nan 0.000 0.449 261 A N -0.969 121.860 122.820 0.015 0.000 2.081 261 A HA 0.489 4.809 4.320 0.000 0.000 0.214 261 A C 2.239 179.836 177.584 0.022 0.000 1.158 261 A CA 1.249 53.289 52.037 0.006 0.000 0.724 261 A CB -0.454 18.549 19.000 0.005 0.000 0.826 261 A HN 0.800 nan 8.150 nan 0.000 0.463 262 A N 0.088 122.960 122.820 0.086 0.000 1.903 262 A HA 0.143 4.463 4.320 0.000 0.000 0.213 262 A C 1.999 179.714 177.584 0.217 0.000 1.185 262 A CA 0.937 53.107 52.037 0.222 0.000 0.628 262 A CB -0.450 18.686 19.000 0.227 0.000 0.830 262 A HN 0.401 nan 8.150 nan 0.000 0.446 263 I N -0.619 120.020 120.570 0.114 0.000 2.076 263 I HA -0.300 3.870 4.170 0.000 0.000 0.237 263 I C 2.750 178.895 176.117 0.046 0.000 1.059 263 I CA 1.325 62.675 61.300 0.084 0.000 1.317 263 I CB -0.339 37.690 38.000 0.047 0.000 1.037 263 I HN 0.238 nan 8.210 nan 0.000 0.398 264 R N 0.822 121.327 120.500 0.008 0.000 2.119 264 R HA -0.256 4.084 4.340 0.000 0.000 0.246 264 R C 2.170 178.424 176.300 -0.076 0.000 1.146 264 R CA 1.775 57.859 56.100 -0.026 0.000 0.962 264 R CB -0.758 29.523 30.300 -0.032 0.000 0.863 264 R HN 0.434 nan 8.270 nan 0.000 0.442 265 K N -0.250 120.058 120.400 -0.152 0.000 1.984 265 K HA -0.153 4.167 4.320 0.000 0.000 0.209 265 K C 1.599 177.981 176.600 -0.363 0.000 1.046 265 K CA 1.632 57.696 56.287 -0.372 0.000 0.934 265 K CB -0.174 31.886 32.500 -0.733 0.000 0.717 265 K HN 0.131 nan 8.250 nan 0.000 0.438 266 Y N -1.007 119.292 120.300 -0.001 0.000 2.482 266 Y HA 0.327 4.877 4.550 0.000 0.000 0.270 266 Y C 1.524 177.424 175.900 -0.000 0.000 1.152 266 Y CA 0.234 58.333 58.100 -0.001 0.000 1.292 266 Y CB 0.678 39.137 38.460 -0.001 0.000 1.070 266 Y HN 0.227 nan 8.280 nan 0.000 0.528 267 A N -0.856 122.027 122.820 0.104 0.000 2.390 267 A HA 0.444 4.764 4.320 0.000 0.000 0.225 267 A C 0.277 177.883 177.584 0.036 0.000 1.232 267 A CA 0.075 52.155 52.037 0.073 0.000 0.964 267 A CB 0.322 19.366 19.000 0.072 0.000 1.064 267 A HN 0.204 nan 8.150 nan 0.000 0.525 268 L N 0.000 121.232 121.223 0.015 0.000 2.949 268 L HA 0.000 4.340 4.340 0.000 0.000 0.249 268 L CA 0.000 54.842 54.840 0.004 0.000 0.813 268 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 268 L HN 0.000 nan 8.230 nan 0.000 0.502