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 1cot_1_A DATA FIRST_RESID 2 DATA SEQUENCE DGDAAKGEKE FNKCKACHMI QAPDGTDIIK GGKTGPNLYG VVGRKIASEE DATA SEQUENCE GFKYGEGILE VAEKNPDLTW TEADLIEYVT DPKPWLVKMT DDKGAKTKMT DATA SEQUENCE FKMGKNQADV VAFLAQNSPD A 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.308 176.300 0.013 0.000 2.045 2 D CA 0.000 54.007 54.000 0.012 0.000 0.868 2 D CB 0.000 nan 40.800 nan 0.000 0.688 3 G N -0.191 108.619 108.800 0.016 0.000 2.539 3 G HA2 0.466 4.425 3.960 -0.001 0.000 0.258 3 G HA3 0.466 4.425 3.960 -0.001 0.000 0.258 3 G C -0.413 174.500 174.900 0.023 0.000 1.202 3 G CA 0.015 45.127 45.100 0.020 0.000 0.851 3 G HN 0.206 nan 8.290 nan 0.000 0.556 4 D N 1.037 121.451 120.400 0.024 0.000 2.427 4 D HA 0.410 5.049 4.640 -0.001 0.000 0.226 4 D C 1.193 177.518 176.300 0.041 0.000 1.076 4 D CA -0.231 53.784 54.000 0.025 0.000 0.849 4 D CB 1.426 42.234 40.800 0.013 0.000 1.052 4 D HN 0.269 nan 8.370 nan 0.000 0.515 5 A N 3.730 126.590 122.820 0.065 0.000 2.019 5 A HA -0.050 4.269 4.320 -0.001 0.000 0.219 5 A C 2.027 179.671 177.584 0.101 0.000 1.164 5 A CA 1.785 53.903 52.037 0.134 0.000 0.644 5 A CB -0.277 18.814 19.000 0.151 0.000 0.805 5 A HN 0.621 nan 8.150 nan 0.000 0.449 6 A N -0.219 122.626 122.820 0.041 0.000 1.898 6 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 6 A C 2.123 179.670 177.584 -0.062 0.000 1.181 6 A CA 1.693 53.728 52.037 -0.005 0.000 0.620 6 A CB -0.364 18.637 19.000 0.003 0.000 0.819 6 A HN 0.506 nan 8.150 nan 0.000 0.442 7 K N -0.813 119.564 120.400 -0.039 0.000 2.097 7 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 7 K C 2.085 178.634 176.600 -0.085 0.000 1.050 7 K CA 0.876 57.133 56.287 -0.050 0.000 0.938 7 K CB -0.373 32.115 32.500 -0.021 0.000 0.718 7 K HN 0.472 nan 8.250 nan 0.000 0.442 8 G N 1.419 110.177 108.800 -0.070 0.000 2.442 8 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.219 8 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.219 8 G C 1.305 175.960 174.900 -0.409 0.000 1.141 8 G CA 0.904 45.957 45.100 -0.078 0.000 0.763 8 G HN 0.425 nan 8.290 nan 0.000 0.554 9 E N 0.400 120.148 120.200 -0.754 0.000 2.110 9 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 9 E C 2.318 178.614 176.600 -0.508 0.000 0.988 9 E CA 1.060 56.686 56.400 -1.289 0.000 0.804 9 E CB -0.095 29.062 29.700 -0.905 0.000 0.745 9 E HN 0.414 nan 8.360 nan 0.000 0.458 10 K N 0.106 120.345 120.400 -0.269 0.000 2.062 10 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 10 K C 2.105 178.656 176.600 -0.082 0.000 1.051 10 K CA 1.029 57.238 56.287 -0.130 0.000 0.941 10 K CB 0.039 32.488 32.500 -0.085 0.000 0.719 10 K HN 0.076 nan 8.250 nan 0.000 0.440 11 E N 0.571 120.726 120.200 -0.075 0.000 2.160 11 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 11 E C 1.674 178.271 176.600 -0.005 0.000 0.991 11 E CA 0.881 57.268 56.400 -0.020 0.000 0.810 11 E CB -0.253 29.452 29.700 0.008 0.000 0.742 11 E HN 0.242 nan 8.360 nan 0.000 0.466 12 F N 2.395 122.250 119.950 -0.157 0.000 2.373 12 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 12 F C 1.629 177.386 175.800 -0.071 0.000 1.080 12 F CA 0.836 58.777 58.000 -0.099 0.000 1.417 12 F CB -0.027 38.897 39.000 -0.127 0.000 1.070 12 F HN -0.018 nan 8.300 nan 0.000 0.546 13 N N 0.453 119.123 118.700 -0.050 0.000 2.364 13 N HA -0.160 4.579 4.740 -0.001 0.000 0.183 13 N C 1.577 176.983 175.510 -0.173 0.000 1.022 13 N CA 0.978 53.980 53.050 -0.080 0.000 0.883 13 N CB -0.207 38.257 38.487 -0.037 0.000 0.965 13 N HN 0.313 nan 8.380 nan 0.000 0.438 14 K N -0.431 119.851 120.400 -0.196 0.000 2.366 14 K HA 0.121 4.440 4.320 -0.001 0.000 0.198 14 K C 1.615 177.900 176.600 -0.524 0.000 1.044 14 K CA 0.421 56.577 56.287 -0.219 0.000 0.973 14 K CB 0.257 32.756 32.500 -0.002 0.000 0.767 14 K HN 0.196 nan 8.250 nan 0.000 0.475 15 C N 0.622 119.530 119.300 -0.653 0.000 2.611 15 C HA 0.083 4.542 4.460 -0.001 0.000 0.282 15 C C 2.080 176.688 174.990 -0.638 0.000 1.321 15 C CA -0.356 58.197 59.018 -0.776 0.000 1.747 15 C CB -0.266 26.748 27.740 -1.211 0.000 2.124 15 C HN 0.505 nan 8.230 nan 0.000 0.531 16 K N 2.691 122.719 120.400 -0.620 0.000 2.218 16 K HA -0.137 4.182 4.320 -0.001 0.000 0.205 16 K C 1.883 178.406 176.600 -0.129 0.000 1.046 16 K CA 1.883 58.035 56.287 -0.224 0.000 0.933 16 K CB -0.345 32.175 32.500 0.034 0.000 0.728 16 K HN 0.374 nan 8.250 nan 0.000 0.454 17 A N 0.760 123.463 122.820 -0.195 0.000 2.019 17 A HA -0.112 4.208 4.320 -0.001 0.000 0.219 17 A C 1.949 179.439 177.584 -0.157 0.000 1.164 17 A CA 1.471 53.418 52.037 -0.151 0.000 0.644 17 A CB -0.445 18.453 19.000 -0.170 0.000 0.805 17 A HN 0.614 nan 8.150 nan 0.000 0.449 18 C N -1.945 117.214 119.300 -0.234 0.000 3.403 18 C HA 0.372 4.831 4.460 -0.001 0.000 0.317 18 C C 0.319 175.069 174.990 -0.399 0.000 1.346 18 C CA -0.628 58.199 59.018 -0.317 0.000 1.743 18 C CB -0.697 26.765 27.740 -0.464 0.000 2.308 18 C HN 0.546 nan 8.230 nan 0.000 0.675 19 H N 0.969 119.994 119.070 -0.075 0.000 2.679 19 H HA 0.542 5.097 4.556 -0.002 0.000 0.360 19 H C -0.443 174.986 175.328 0.169 0.000 1.105 19 H CA -0.034 56.030 56.048 0.028 0.000 1.196 19 H CB 1.504 31.290 29.762 0.040 0.000 1.636 19 H HN 0.371 nan 8.280 nan 0.000 0.531 20 M N 1.445 121.216 119.600 0.285 0.000 2.811 20 M HA 0.647 5.126 4.480 -0.001 0.000 0.303 20 M C -1.091 175.334 176.300 0.209 0.000 1.227 20 M CA -0.838 54.609 55.300 0.245 0.000 0.874 20 M CB 2.014 34.694 32.600 0.134 0.000 1.681 20 M HN 0.350 nan 8.290 nan 0.000 0.500 21 I N 1.360 121.997 120.570 0.112 0.000 2.466 21 I HA 0.346 4.515 4.170 -0.001 0.000 0.279 21 I C -1.116 175.032 176.117 0.052 0.000 1.033 21 I CA -0.229 61.093 61.300 0.038 0.000 1.123 21 I CB 1.633 39.548 38.000 -0.141 0.000 1.237 21 I HN 0.753 nan 8.210 nan 0.000 0.460 22 Q N 5.039 124.868 119.800 0.048 0.000 2.304 22 Q HA 0.699 5.038 4.340 -0.001 0.000 0.270 22 Q C -0.772 175.069 176.000 -0.265 0.000 1.035 22 Q CA -0.616 55.152 55.803 -0.058 0.000 0.781 22 Q CB 2.633 31.353 28.738 -0.031 0.000 1.261 22 Q HN 0.761 nan 8.270 nan 0.000 0.444 23 A N 4.609 127.168 122.820 -0.435 0.000 2.406 23 A HA 0.277 4.596 4.320 -0.001 0.000 0.243 23 A C -1.771 175.511 177.584 -0.504 0.000 1.082 23 A CA -0.967 50.568 52.037 -0.838 0.000 0.786 23 A CB -0.194 18.483 19.000 -0.537 0.000 1.029 23 A HN 0.741 nan 8.150 nan 0.000 0.495 24 P HA -0.167 nan 4.420 nan 0.000 0.219 24 P C 0.659 177.869 177.300 -0.150 0.000 1.146 24 P CA 1.624 64.583 63.100 -0.235 0.000 0.808 24 P CB -0.057 31.552 31.700 -0.151 0.000 0.779 25 D N -1.389 118.916 120.400 -0.159 0.000 2.363 25 D HA 0.010 4.649 4.640 -0.001 0.000 0.226 25 D C 1.438 177.686 176.300 -0.087 0.000 1.020 25 D CA 0.876 54.816 54.000 -0.100 0.000 0.892 25 D CB -0.874 39.874 40.800 -0.086 0.000 0.900 25 D HN 0.265 nan 8.370 nan 0.000 0.531 26 G N -0.401 108.335 108.800 -0.108 0.000 2.175 26 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.244 26 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.244 26 G C 0.354 175.210 174.900 -0.073 0.000 0.982 26 G CA 0.247 45.301 45.100 -0.075 0.000 0.641 26 G HN 0.445 nan 8.290 nan 0.000 0.527 27 T N 2.410 116.907 114.554 -0.094 0.000 2.817 27 T HA 0.400 4.749 4.350 -0.001 0.000 0.295 27 T C -0.089 174.572 174.700 -0.064 0.000 0.958 27 T CA 0.068 62.125 62.100 -0.071 0.000 1.157 27 T CB 1.101 69.926 68.868 -0.072 0.000 0.898 27 T HN 0.202 nan 8.240 nan 0.000 0.536 28 D N 2.840 123.221 120.400 -0.031 0.000 2.348 28 D HA 0.240 4.879 4.640 -0.001 0.000 0.253 28 D C 1.052 177.351 176.300 -0.001 0.000 1.161 28 D CA -0.140 53.854 54.000 -0.010 0.000 0.876 28 D CB 1.224 42.029 40.800 0.008 0.000 1.160 28 D HN 0.438 nan 8.370 nan 0.000 0.459 29 I N 1.954 122.528 120.570 0.006 0.000 2.681 29 I HA 0.027 4.196 4.170 -0.001 0.000 0.247 29 I C 0.511 176.652 176.117 0.040 0.000 1.091 29 I CA 0.503 61.811 61.300 0.014 0.000 1.442 29 I CB 0.415 38.415 38.000 0.000 0.000 1.219 29 I HN 0.212 nan 8.210 nan 0.000 0.451 30 I N 1.759 122.357 120.570 0.048 0.000 2.439 30 I HA 0.255 4.424 4.170 -0.001 0.000 0.285 30 I C -0.177 176.010 176.117 0.116 0.000 1.021 30 I CA -0.634 60.727 61.300 0.101 0.000 1.091 30 I CB 1.321 39.405 38.000 0.141 0.000 1.242 30 I HN 0.065 nan 8.210 nan 0.000 0.439 31 K N 3.657 124.116 120.400 0.099 0.000 2.298 31 K HA 0.595 4.915 4.320 -0.001 0.000 0.280 31 K C 0.254 176.921 176.600 0.112 0.000 1.032 31 K CA -0.030 56.307 56.287 0.084 0.000 0.958 31 K CB 1.350 33.883 32.500 0.054 0.000 0.978 31 K HN 0.928 nan 8.250 nan 0.000 0.472 32 G N 1.176 110.039 108.800 0.104 0.000 2.663 32 G HA2 0.494 4.453 3.960 -0.001 0.000 0.299 32 G HA3 0.494 4.453 3.960 -0.001 0.000 0.299 32 G C -0.613 174.319 174.900 0.053 0.000 1.372 32 G CA -0.753 44.407 45.100 0.099 0.000 0.781 32 G HN 0.694 nan 8.290 nan 0.000 0.491 33 G N -1.168 107.640 108.800 0.014 0.000 2.653 33 G HA2 0.460 4.419 3.960 -0.001 0.000 0.265 33 G HA3 0.460 4.419 3.960 -0.001 0.000 0.265 33 G C 0.576 175.474 174.900 -0.003 0.000 1.237 33 G CA 0.049 45.142 45.100 -0.011 0.000 0.946 33 G HN 0.794 nan 8.290 nan 0.000 0.522 34 K N -1.497 118.902 120.400 -0.002 0.000 2.413 34 K HA 0.188 4.507 4.320 -0.001 0.000 0.204 34 K C 1.479 178.118 176.600 0.063 0.000 1.041 34 K CA 0.054 56.362 56.287 0.035 0.000 1.082 34 K CB 0.520 33.051 32.500 0.051 0.000 0.871 34 K HN 0.272 nan 8.250 nan 0.000 0.535 35 T N 1.083 115.632 114.554 -0.008 0.000 2.788 35 T HA -0.071 4.278 4.350 -0.001 0.000 0.268 35 T C 1.083 175.850 174.700 0.112 0.000 1.044 35 T CA 1.425 63.536 62.100 0.018 0.000 1.139 35 T CB -0.055 68.772 68.868 -0.068 0.000 0.867 35 T HN 0.544 nan 8.240 nan 0.000 0.454 36 G N 1.312 110.014 108.800 -0.162 0.000 2.537 36 G HA2 0.591 4.550 3.960 -0.001 0.000 0.323 36 G HA3 0.591 4.550 3.960 -0.001 0.000 0.323 36 G C -3.017 171.646 174.900 -0.395 0.000 1.207 36 G CA -1.693 43.160 45.100 -0.411 0.000 0.976 36 G HN -0.038 nan 8.290 nan 0.000 0.487 37 P HA 0.098 nan 4.420 nan 0.000 0.274 37 P C -0.301 177.008 177.300 0.014 0.000 1.237 37 P CA -0.735 62.057 63.100 -0.513 0.000 0.793 37 P CB 0.652 32.011 31.700 -0.567 0.000 0.977 38 N N 1.219 119.939 118.700 0.034 0.000 2.483 38 N HA 0.002 4.741 4.740 -0.001 0.000 0.264 38 N C 0.569 176.125 175.510 0.078 0.000 1.197 38 N CA 0.362 53.471 53.050 0.098 0.000 0.927 38 N CB -0.117 38.425 38.487 0.091 0.000 1.065 38 N HN 0.291 nan 8.380 nan 0.000 0.461 39 L N 2.748 124.012 121.223 0.069 0.000 2.592 39 L HA 0.124 4.463 4.340 -0.001 0.000 0.227 39 L C 0.416 177.244 176.870 -0.071 0.000 1.127 39 L CA -0.337 54.480 54.840 -0.039 0.000 0.884 39 L CB -0.489 41.516 42.059 -0.090 0.000 1.065 39 L HN 0.562 nan 8.230 nan 0.000 0.457 40 Y N 1.507 121.746 120.300 -0.103 0.000 2.610 40 Y HA 0.261 4.810 4.550 -0.001 0.000 0.332 40 Y C 1.420 177.265 175.900 -0.091 0.000 1.201 40 Y CA 0.478 58.502 58.100 -0.126 0.000 1.465 40 Y CB 0.666 39.073 38.460 -0.088 0.000 1.283 40 Y HN 0.220 nan 8.280 nan 0.000 0.563 41 G N 4.047 112.324 108.800 -0.872 0.000 2.225 41 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.267 41 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.267 41 G C 0.777 175.559 174.900 -0.197 0.000 1.024 41 G CA 0.572 45.357 45.100 -0.525 0.000 0.784 41 G HN 1.003 nan 8.290 nan 0.000 0.507 42 V N -0.492 119.307 119.914 -0.190 0.000 2.515 42 V HA 0.017 4.136 4.120 -0.001 0.000 0.250 42 V C 1.805 177.874 176.094 -0.042 0.000 1.058 42 V CA 1.819 64.058 62.300 -0.103 0.000 1.064 42 V CB 0.015 31.708 31.823 -0.217 0.000 0.675 42 V HN 0.445 nan 8.190 nan 0.000 0.461 43 V N 1.853 121.703 119.914 -0.106 0.000 2.521 43 V HA 0.531 4.650 4.120 -0.001 0.000 0.286 43 V C 1.500 177.594 176.094 0.001 0.000 1.034 43 V CA 0.883 63.163 62.300 -0.034 0.000 1.045 43 V CB -0.262 31.513 31.823 -0.080 0.000 0.974 43 V HN 0.735 nan 8.190 nan 0.000 0.480 44 G N 4.128 112.968 108.800 0.068 0.000 2.195 44 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.246 44 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.246 44 G C 0.443 175.371 174.900 0.048 0.000 0.984 44 G CA 0.338 45.463 45.100 0.041 0.000 0.633 44 G HN 0.760 nan 8.290 nan 0.000 0.525 45 R N 1.082 121.637 120.500 0.092 0.000 2.441 45 R HA 0.522 4.861 4.340 -0.001 0.000 0.284 45 R C 0.746 177.074 176.300 0.047 0.000 1.070 45 R CA -0.449 55.703 56.100 0.087 0.000 1.047 45 R CB 0.425 30.804 30.300 0.132 0.000 1.016 45 R HN 0.211 nan 8.270 nan 0.000 0.477 46 K N 4.320 124.713 120.400 -0.013 0.000 2.448 46 K HA 0.006 4.325 4.320 -0.001 0.000 0.278 46 K C 0.097 176.590 176.600 -0.178 0.000 1.009 46 K CA -0.441 55.783 56.287 -0.104 0.000 0.995 46 K CB 0.457 32.915 32.500 -0.071 0.000 0.917 46 K HN 0.435 nan 8.250 nan 0.000 0.481 47 I N 3.150 123.482 120.570 -0.397 0.000 2.880 47 I HA -0.127 4.043 4.170 -0.001 0.000 0.296 47 I C 0.982 176.907 176.117 -0.320 0.000 1.220 47 I CA 0.844 61.833 61.300 -0.520 0.000 1.435 47 I CB -0.570 37.073 38.000 -0.595 0.000 1.339 47 I HN 0.953 nan 8.210 nan 0.000 0.583 48 A N 4.692 127.290 122.820 -0.369 0.000 2.415 48 A HA -0.170 4.149 4.320 -0.001 0.000 0.292 48 A C 1.126 178.403 177.584 -0.511 0.000 1.452 48 A CA 1.082 52.492 52.037 -1.044 0.000 0.750 48 A CB -1.996 16.344 19.000 -1.099 0.000 1.099 48 A HN 0.998 nan 8.150 nan 0.000 0.391 49 S N -1.286 114.380 115.700 -0.056 0.000 2.629 49 S HA 0.328 4.797 4.470 -0.001 0.000 0.236 49 S C 0.259 175.011 174.600 0.253 0.000 1.010 49 S CA 0.521 58.779 58.200 0.096 0.000 0.981 49 S CB 0.015 63.239 63.200 0.040 0.000 0.919 49 S HN 1.016 nan 8.310 nan 0.000 0.514 50 E N 2.366 122.833 120.200 0.444 0.000 2.366 50 E HA 0.046 4.395 4.350 -0.001 0.000 0.266 50 E C -0.132 176.665 176.600 0.329 0.000 1.015 50 E CA -0.247 56.359 56.400 0.342 0.000 0.906 50 E CB 0.377 30.227 29.700 0.250 0.000 0.979 50 E HN 0.458 nan 8.360 nan 0.000 0.443 51 E N 3.197 123.522 120.200 0.209 0.000 2.376 51 E HA 0.098 4.447 4.350 -0.001 0.000 0.266 51 E C 0.696 177.386 176.600 0.150 0.000 1.009 51 E CA 0.858 57.356 56.400 0.162 0.000 0.902 51 E CB 0.305 30.071 29.700 0.110 0.000 0.972 51 E HN 0.896 nan 8.360 nan 0.000 0.439 52 G N 4.116 112.990 108.800 0.123 0.000 2.212 52 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.266 52 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.266 52 G C -0.003 174.924 174.900 0.044 0.000 0.978 52 G CA 0.301 45.444 45.100 0.072 0.000 0.632 52 G HN 0.563 nan 8.290 nan 0.000 0.537 53 F N 1.846 121.767 119.950 -0.048 0.000 2.427 53 F HA 0.602 5.128 4.527 -0.002 0.000 0.352 53 F C 0.802 176.465 175.800 -0.229 0.000 1.100 53 F CA -0.464 57.405 58.000 -0.219 0.000 1.191 53 F CB 0.789 39.517 39.000 -0.453 0.000 1.128 53 F HN -0.064 nan 8.300 nan 0.000 0.533 54 K N 6.366 126.137 120.400 -1.050 0.000 2.206 54 K HA 0.157 4.476 4.320 -0.001 0.000 0.268 54 K C -1.118 175.181 176.600 -0.502 0.000 1.111 54 K CA -0.224 55.731 56.287 -0.552 0.000 0.955 54 K CB 0.123 32.374 32.500 -0.416 0.000 1.406 54 K HN 0.517 nan 8.250 nan 0.000 0.427 55 Y N 0.201 120.549 120.300 0.080 0.000 2.299 55 Y HA 0.193 4.742 4.550 -0.002 0.000 0.335 55 Y C 1.521 177.519 175.900 0.164 0.000 1.287 55 Y CA 0.112 58.390 58.100 0.297 0.000 1.424 55 Y CB 0.632 39.280 38.460 0.314 0.000 1.326 55 Y HN 0.542 nan 8.280 nan 0.000 0.567 56 G N 0.633 109.673 108.800 0.400 0.000 2.599 56 G HA2 0.072 4.031 3.960 -0.001 0.000 0.264 56 G HA3 0.072 4.031 3.960 -0.001 0.000 0.264 56 G C 0.523 175.552 174.900 0.216 0.000 1.200 56 G CA -0.485 44.765 45.100 0.250 0.000 0.896 56 G HN 0.660 nan 8.290 nan 0.000 0.536 57 E N 0.868 121.158 120.200 0.150 0.000 2.077 57 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 57 E C 2.640 179.308 176.600 0.113 0.000 0.989 57 E CA 1.329 57.798 56.400 0.115 0.000 0.800 57 E CB -0.672 29.078 29.700 0.082 0.000 0.746 57 E HN 0.547 nan 8.360 nan 0.000 0.452 58 G N 1.435 110.316 108.800 0.135 0.000 2.433 58 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.216 58 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.216 58 G C 1.729 176.717 174.900 0.146 0.000 1.186 58 G CA 0.616 45.797 45.100 0.134 0.000 0.779 58 G HN 0.285 nan 8.290 nan 0.000 0.543 59 I N 0.223 120.914 120.570 0.202 0.000 2.394 59 I HA -0.023 4.147 4.170 -0.001 0.000 0.251 59 I C 2.549 178.695 176.117 0.048 0.000 1.136 59 I CA 0.550 61.956 61.300 0.178 0.000 1.425 59 I CB 0.050 38.205 38.000 0.258 0.000 1.079 59 I HN 0.138 nan 8.210 nan 0.000 0.425 60 L N 0.305 121.566 121.223 0.063 0.000 2.093 60 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 60 L C 2.449 179.319 176.870 0.001 0.000 1.085 60 L CA 1.435 56.284 54.840 0.015 0.000 0.755 60 L CB -0.564 41.537 42.059 0.069 0.000 0.904 60 L HN 0.316 nan 8.230 nan 0.000 0.435 61 E N 0.074 120.287 120.200 0.021 0.000 2.106 61 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 61 E C 2.218 178.798 176.600 -0.032 0.000 0.984 61 E CA 1.115 57.515 56.400 -0.001 0.000 0.806 61 E CB 0.186 29.892 29.700 0.009 0.000 0.750 61 E HN 0.231 nan 8.360 nan 0.000 0.458 62 V N 1.301 121.195 119.914 -0.033 0.000 2.343 62 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 62 V C 2.468 178.499 176.094 -0.104 0.000 1.051 62 V CA 1.853 64.101 62.300 -0.086 0.000 1.036 62 V CB -0.834 30.948 31.823 -0.070 0.000 0.654 62 V HN 0.456 nan 8.190 nan 0.000 0.451 63 A N -0.482 122.276 122.820 -0.103 0.000 1.908 63 A HA -0.297 4.022 4.320 -0.001 0.000 0.218 63 A C 2.298 179.829 177.584 -0.089 0.000 1.181 63 A CA 2.134 54.097 52.037 -0.123 0.000 0.627 63 A CB -0.540 18.373 19.000 -0.144 0.000 0.818 63 A HN 0.635 nan 8.150 nan 0.000 0.445 64 E N -0.174 119.988 120.200 -0.064 0.000 2.051 64 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 64 E C 1.903 178.473 176.600 -0.051 0.000 0.991 64 E CA 1.398 57.770 56.400 -0.046 0.000 0.799 64 E CB -0.100 29.583 29.700 -0.029 0.000 0.748 64 E HN 0.600 nan 8.360 nan 0.000 0.449 65 K N -0.214 120.150 120.400 -0.060 0.000 2.288 65 K HA 0.016 4.335 4.320 -0.001 0.000 0.201 65 K C 0.164 176.719 176.600 -0.075 0.000 1.048 65 K CA 0.508 56.757 56.287 -0.064 0.000 0.956 65 K CB 0.175 32.632 32.500 -0.072 0.000 0.746 65 K HN 0.090 nan 8.250 nan 0.000 0.461 66 N N 0.836 119.483 118.700 -0.090 0.000 2.790 66 N HA 0.114 4.853 4.740 -0.001 0.000 0.256 66 N C -2.480 172.974 175.510 -0.093 0.000 1.409 66 N CA -0.980 52.014 53.050 -0.094 0.000 0.799 66 N CB 1.613 40.027 38.487 -0.122 0.000 1.170 66 N HN -0.090 nan 8.380 nan 0.000 0.507 67 P HA -0.123 nan 4.420 nan 0.000 0.219 67 P C 0.683 177.942 177.300 -0.069 0.000 1.146 67 P CA 1.389 64.449 63.100 -0.067 0.000 0.808 67 P CB 0.231 31.902 31.700 -0.048 0.000 0.779 68 D N -1.565 118.796 120.400 -0.066 0.000 2.339 68 D HA 0.014 4.653 4.640 -0.001 0.000 0.217 68 D C 0.542 176.796 176.300 -0.077 0.000 1.050 68 D CA -0.293 53.671 54.000 -0.060 0.000 0.856 68 D CB -0.726 40.047 40.800 -0.045 0.000 0.922 68 D HN 0.098 nan 8.370 nan 0.000 0.518 69 L N 2.269 123.427 121.223 -0.108 0.000 2.361 69 L HA 0.317 4.656 4.340 -0.001 0.000 0.278 69 L C 0.020 176.768 176.870 -0.203 0.000 1.113 69 L CA 0.266 55.019 54.840 -0.145 0.000 0.849 69 L CB 0.736 42.691 42.059 -0.174 0.000 1.155 69 L HN 0.130 nan 8.230 nan 0.000 0.452 70 T N 0.519 114.971 114.554 -0.170 0.000 2.908 70 T HA 0.444 4.793 4.350 -0.001 0.000 0.290 70 T C -0.592 174.026 174.700 -0.137 0.000 1.034 70 T CA -0.757 61.244 62.100 -0.164 0.000 1.010 70 T CB 0.569 69.406 68.868 -0.052 0.000 1.068 70 T HN 0.500 nan 8.240 nan 0.000 0.481 71 W N 2.475 123.745 121.300 -0.050 0.000 2.303 71 W HA 0.403 5.062 4.660 -0.001 0.000 0.318 71 W C 1.120 177.607 176.519 -0.053 0.000 1.362 71 W CA -0.455 56.848 57.345 -0.070 0.000 1.234 71 W CB 0.781 30.167 29.460 -0.123 0.000 1.248 71 W HN 0.939 nan 8.180 nan 0.000 0.546 72 T N -0.840 113.883 114.554 0.283 0.000 2.952 72 T HA 0.291 4.640 4.350 -0.001 0.000 0.286 72 T C 0.792 175.572 174.700 0.133 0.000 1.024 72 T CA -0.796 61.397 62.100 0.155 0.000 1.029 72 T CB 1.814 70.753 68.868 0.119 0.000 1.094 72 T HN 0.546 nan 8.240 nan 0.000 0.515 73 E N 0.497 120.737 120.200 0.066 0.000 2.085 73 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 73 E C 2.395 179.024 176.600 0.049 0.000 0.994 73 E CA 1.236 57.655 56.400 0.031 0.000 0.801 73 E CB -0.363 29.345 29.700 0.013 0.000 0.743 73 E HN 0.790 nan 8.360 nan 0.000 0.453 74 A N 1.557 124.422 122.820 0.075 0.000 1.902 74 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 74 A C 1.722 179.384 177.584 0.130 0.000 1.181 74 A CA 1.902 53.993 52.037 0.090 0.000 0.623 74 A CB -0.413 18.643 19.000 0.095 0.000 0.818 74 A HN 0.101 nan 8.150 nan 0.000 0.443 75 D N -0.171 120.344 120.400 0.193 0.000 2.144 75 D HA -0.079 4.560 4.640 -0.001 0.000 0.200 75 D C 1.907 178.294 176.300 0.145 0.000 0.978 75 D CA 0.862 55.035 54.000 0.289 0.000 0.833 75 D CB -0.283 40.772 40.800 0.424 0.000 0.961 75 D HN 0.438 nan 8.370 nan 0.000 0.470 76 L N 0.197 121.457 121.223 0.063 0.000 2.046 76 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 76 L C 2.432 179.231 176.870 -0.117 0.000 1.077 76 L CA 0.703 55.415 54.840 -0.213 0.000 0.747 76 L CB -0.237 41.646 42.059 -0.293 0.000 0.896 76 L HN 0.044 nan 8.230 nan 0.000 0.432 77 I N -0.426 120.124 120.570 -0.033 0.000 2.226 77 I HA -0.312 3.857 4.170 -0.001 0.000 0.245 77 I C 2.647 178.762 176.117 -0.004 0.000 1.100 77 I CA 1.398 62.690 61.300 -0.013 0.000 1.374 77 I CB -0.202 37.808 38.000 0.017 0.000 1.057 77 I HN 0.343 nan 8.210 nan 0.000 0.413 78 E N 0.305 120.525 120.200 0.034 0.000 2.051 78 E HA -0.300 4.049 4.350 -0.001 0.000 0.192 78 E C 2.273 178.861 176.600 -0.019 0.000 0.991 78 E CA 1.518 57.964 56.400 0.076 0.000 0.799 78 E CB -0.216 29.625 29.700 0.235 0.000 0.748 78 E HN 0.481 nan 8.360 nan 0.000 0.449 79 Y N 1.079 121.132 120.300 -0.410 0.000 2.128 79 Y HA -0.232 4.317 4.550 -0.002 0.000 0.284 79 Y C 2.183 177.947 175.900 -0.227 0.000 1.154 79 Y CA 1.948 59.731 58.100 -0.529 0.000 1.149 79 Y CB -0.417 37.522 38.460 -0.868 0.000 0.976 79 Y HN 0.066 nan 8.280 nan 0.000 0.505 80 V N -2.807 116.993 119.914 -0.189 0.000 2.913 80 V HA -0.165 3.954 4.120 -0.001 0.000 0.260 80 V C 1.835 177.837 176.094 -0.154 0.000 1.098 80 V CA 2.157 64.345 62.300 -0.186 0.000 1.121 80 V CB -1.370 30.418 31.823 -0.060 0.000 0.714 80 V HN 0.465 nan 8.190 nan 0.000 0.487 81 T N 0.306 114.789 114.554 -0.118 0.000 2.746 81 T HA -0.066 4.283 4.350 -0.001 0.000 0.267 81 T C 0.744 175.377 174.700 -0.113 0.000 1.039 81 T CA 2.031 64.081 62.100 -0.083 0.000 1.142 81 T CB -0.281 68.570 68.868 -0.028 0.000 0.866 81 T HN 0.727 nan 8.240 nan 0.000 0.444 82 D N -0.966 119.353 120.400 -0.134 0.000 2.192 82 D HA 0.175 4.814 4.640 -0.001 0.000 0.200 82 D C -2.542 173.682 176.300 -0.128 0.000 1.281 82 D CA -1.216 52.710 54.000 -0.123 0.000 0.895 82 D CB 1.125 41.895 40.800 -0.050 0.000 1.643 82 D HN -0.157 nan 8.370 nan 0.000 0.510 83 P HA -0.172 nan 4.420 nan 0.000 0.216 83 P C 1.333 178.697 177.300 0.108 0.000 1.150 83 P CA 1.154 64.071 63.100 -0.305 0.000 0.843 83 P CB 0.463 31.911 31.700 -0.421 0.000 0.787 84 K N 0.436 120.880 120.400 0.072 0.000 2.000 84 K HA -0.161 4.158 4.320 -0.001 0.000 0.218 84 K C -0.717 175.969 176.600 0.144 0.000 1.053 84 K CA 2.437 58.791 56.287 0.111 0.000 0.946 84 K CB -2.049 30.490 32.500 0.064 0.000 0.723 84 K HN 0.122 nan 8.250 nan 0.000 0.446 85 P HA -0.123 nan 4.420 nan 0.000 0.218 85 P C 0.999 178.407 177.300 0.179 0.000 1.149 85 P CA 1.160 64.334 63.100 0.123 0.000 0.817 85 P CB -0.262 31.499 31.700 0.101 0.000 0.785 86 W N 0.731 122.080 121.300 0.082 0.000 2.355 86 W HA -0.117 4.542 4.660 -0.001 0.000 0.309 86 W C 2.182 178.787 176.519 0.144 0.000 1.206 86 W CA 1.333 58.762 57.345 0.140 0.000 1.284 86 W CB -0.937 28.672 29.460 0.247 0.000 1.145 86 W HN -0.237 nan 8.180 nan 0.000 0.502 87 L N -0.512 120.936 121.223 0.376 0.000 2.046 87 L HA -0.253 4.086 4.340 -0.001 0.000 0.208 87 L C 2.242 179.126 176.870 0.023 0.000 1.077 87 L CA 1.212 56.175 54.840 0.203 0.000 0.747 87 L CB -1.292 40.943 42.059 0.294 0.000 0.896 87 L HN -0.151 nan 8.230 nan 0.000 0.432 88 V N 0.215 120.154 119.914 0.042 0.000 2.343 88 V HA -0.331 3.789 4.120 -0.001 0.000 0.247 88 V C 2.579 178.637 176.094 -0.059 0.000 1.051 88 V CA 2.093 64.394 62.300 0.001 0.000 1.036 88 V CB -0.588 31.247 31.823 0.021 0.000 0.654 88 V HN 0.474 nan 8.190 nan 0.000 0.451 89 K N -0.216 120.127 120.400 -0.095 0.000 2.009 89 K HA -0.207 4.112 4.320 -0.001 0.000 0.210 89 K C 2.087 178.545 176.600 -0.236 0.000 1.049 89 K CA 1.808 58.001 56.287 -0.157 0.000 0.929 89 K CB -0.163 32.228 32.500 -0.183 0.000 0.714 89 K HN 0.247 nan 8.250 nan 0.000 0.440 90 M N 0.767 120.136 119.600 -0.384 0.000 2.476 90 M HA -0.042 4.437 4.480 -0.001 0.000 0.262 90 M C 1.781 177.941 176.300 -0.233 0.000 1.079 90 M CA 1.438 56.490 55.300 -0.414 0.000 1.104 90 M CB -0.353 31.797 32.600 -0.750 0.000 1.409 90 M HN 0.408 nan 8.290 nan 0.000 0.467 91 T N -5.126 109.336 114.554 -0.155 0.000 2.975 91 T HA 0.117 4.466 4.350 -0.001 0.000 0.257 91 T C 0.650 175.311 174.700 -0.065 0.000 1.003 91 T CA -0.044 62.003 62.100 -0.089 0.000 0.932 91 T CB 0.418 69.259 68.868 -0.045 0.000 1.087 91 T HN 0.287 nan 8.240 nan 0.000 0.512 92 D N 1.774 122.132 120.400 -0.071 0.000 2.945 92 D HA -0.140 4.500 4.640 -0.001 0.000 0.225 92 D C -0.795 175.488 176.300 -0.028 0.000 1.158 92 D CA 1.164 55.135 54.000 -0.049 0.000 0.805 92 D CB -0.905 39.867 40.800 -0.046 0.000 1.098 92 D HN 0.613 nan 8.370 nan 0.000 0.426 93 D N 0.601 120.989 120.400 -0.020 0.000 2.462 93 D HA 0.165 4.804 4.640 -0.001 0.000 0.245 93 D C 0.957 177.262 176.300 0.008 0.000 1.122 93 D CA -0.518 53.480 54.000 -0.004 0.000 0.864 93 D CB 1.182 41.984 40.800 0.002 0.000 1.098 93 D HN -0.051 nan 8.370 nan 0.000 0.541 94 K N 2.138 122.543 120.400 0.008 0.000 2.218 94 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 94 K C 1.320 177.934 176.600 0.023 0.000 1.046 94 K CA 1.476 57.771 56.287 0.014 0.000 0.933 94 K CB -0.042 32.464 32.500 0.010 0.000 0.728 94 K HN 0.457 nan 8.250 nan 0.000 0.454 95 G N 0.008 108.822 108.800 0.023 0.000 3.189 95 G HA2 0.227 4.186 3.960 -0.001 0.000 0.225 95 G HA3 0.227 4.186 3.960 -0.001 0.000 0.225 95 G C 0.032 174.957 174.900 0.042 0.000 1.159 95 G CA 0.149 45.267 45.100 0.030 0.000 0.763 95 G HN 0.380 nan 8.290 nan 0.000 0.549 96 A N 0.807 123.654 122.820 0.046 0.000 2.583 96 A HA 0.264 4.583 4.320 -0.001 0.000 0.249 96 A C 0.449 178.085 177.584 0.088 0.000 1.035 96 A CA 0.547 52.623 52.037 0.066 0.000 0.777 96 A CB 0.030 19.072 19.000 0.070 0.000 0.942 96 A HN 0.393 nan 8.150 nan 0.000 0.516 97 K N 1.500 121.958 120.400 0.097 0.000 2.130 97 K HA 0.503 4.822 4.320 -0.001 0.000 0.268 97 K C 0.020 176.711 176.600 0.152 0.000 0.983 97 K CA -0.199 56.153 56.287 0.108 0.000 0.893 97 K CB 1.604 34.162 32.500 0.096 0.000 1.066 97 K HN 0.648 nan 8.250 nan 0.000 0.450 98 T N 1.110 115.757 114.554 0.155 0.000 2.856 98 T HA 0.241 4.590 4.350 -0.001 0.000 0.283 98 T C 0.396 175.204 174.700 0.181 0.000 1.008 98 T CA -0.678 61.542 62.100 0.200 0.000 0.997 98 T CB 0.909 69.891 68.868 0.189 0.000 0.992 98 T HN 0.519 nan 8.240 nan 0.000 0.454 99 K N 2.912 123.446 120.400 0.224 0.000 2.356 99 K HA 0.255 4.574 4.320 -0.001 0.000 0.195 99 K C 0.716 177.423 176.600 0.178 0.000 1.037 99 K CA 0.208 56.609 56.287 0.190 0.000 1.014 99 K CB 0.243 32.877 32.500 0.222 0.000 0.815 99 K HN 0.504 nan 8.250 nan 0.000 0.507 100 M N 1.766 121.491 119.600 0.208 0.000 2.055 100 M HA 0.045 4.524 4.480 -0.001 0.000 0.347 100 M C 0.462 176.838 176.300 0.128 0.000 1.123 100 M CA -0.037 55.372 55.300 0.181 0.000 1.035 100 M CB 1.022 33.764 32.600 0.235 0.000 1.484 100 M HN 0.007 nan 8.290 nan 0.000 0.428 101 T N 2.179 116.807 114.554 0.122 0.000 3.044 101 T HA 0.147 4.496 4.350 -0.001 0.000 0.250 101 T C 0.362 175.110 174.700 0.080 0.000 1.081 101 T CA -0.176 61.974 62.100 0.082 0.000 1.040 101 T CB -0.142 68.769 68.868 0.071 0.000 0.962 101 T HN 0.505 nan 8.240 nan 0.000 0.506 102 F N 3.159 123.090 119.950 -0.031 0.000 2.572 102 F HA 0.393 4.920 4.527 -0.001 0.000 0.370 102 F C 0.332 176.084 175.800 -0.081 0.000 1.103 102 F CA -0.258 57.713 58.000 -0.048 0.000 1.286 102 F CB 0.424 39.400 39.000 -0.040 0.000 1.105 102 F HN -0.027 nan 8.300 nan 0.000 0.583 103 K N 6.435 126.447 120.400 -0.648 0.000 2.316 103 K HA 0.485 4.805 4.320 -0.001 0.000 0.251 103 K C -0.954 175.316 176.600 -0.550 0.000 0.934 103 K CA -0.856 55.174 56.287 -0.428 0.000 0.802 103 K CB 2.285 34.605 32.500 -0.300 0.000 1.171 103 K HN 0.607 nan 8.250 nan 0.000 0.426 104 M N 2.250 121.696 119.600 -0.258 0.000 2.046 104 M HA 0.251 4.730 4.480 -0.001 0.000 0.309 104 M C 0.251 176.485 176.300 -0.110 0.000 0.935 104 M CA -0.270 54.934 55.300 -0.160 0.000 0.915 104 M CB 1.306 33.898 32.600 -0.014 0.000 1.474 104 M HN 0.992 nan 8.290 nan 0.000 0.415 105 G N 3.897 112.630 108.800 -0.112 0.000 2.880 105 G HA2 0.046 4.005 3.960 -0.001 0.000 0.209 105 G HA3 0.046 4.005 3.960 -0.001 0.000 0.209 105 G C 0.185 175.059 174.900 -0.044 0.000 1.157 105 G CA 0.155 45.211 45.100 -0.073 0.000 0.779 105 G HN 0.640 nan 8.290 nan 0.000 0.539 106 K N -1.647 118.732 120.400 -0.036 0.000 2.556 106 K HA 0.338 4.657 4.320 -0.001 0.000 0.274 106 K C -0.380 176.215 176.600 -0.008 0.000 0.966 106 K CA -0.833 55.443 56.287 -0.019 0.000 0.865 106 K CB 0.779 33.268 32.500 -0.018 0.000 1.444 106 K HN -0.158 nan 8.250 nan 0.000 0.433 107 N N 0.743 119.443 118.700 -0.002 0.000 2.741 107 N HA -0.198 4.541 4.740 -0.001 0.000 0.251 107 N C 0.295 175.813 175.510 0.013 0.000 1.112 107 N CA 1.508 54.562 53.050 0.006 0.000 0.750 107 N CB -1.305 37.185 38.487 0.005 0.000 1.119 107 N HN 0.728 nan 8.380 nan 0.000 0.561 108 Q N 0.386 120.191 119.800 0.008 0.000 2.096 108 Q HA 0.055 4.394 4.340 -0.001 0.000 0.204 108 Q C 2.320 178.329 176.000 0.016 0.000 0.982 108 Q CA 2.186 57.995 55.803 0.010 0.000 0.850 108 Q CB -0.235 28.502 28.738 -0.002 0.000 0.901 108 Q HN 0.589 nan 8.270 nan 0.000 0.422 109 A N 1.042 123.871 122.820 0.016 0.000 1.972 109 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 109 A C 1.539 179.140 177.584 0.029 0.000 1.169 109 A CA 1.795 53.843 52.037 0.019 0.000 0.635 109 A CB -0.493 18.517 19.000 0.017 0.000 0.810 109 A HN 0.266 nan 8.150 nan 0.000 0.446 110 D N -0.617 119.801 120.400 0.031 0.000 2.097 110 D HA -0.105 4.534 4.640 -0.001 0.000 0.197 110 D C 2.030 178.375 176.300 0.075 0.000 0.984 110 D CA 1.398 55.422 54.000 0.040 0.000 0.826 110 D CB -0.743 40.070 40.800 0.021 0.000 0.973 110 D HN 0.183 nan 8.370 nan 0.000 0.460 111 V N 0.694 120.655 119.914 0.078 0.000 2.407 111 V HA -0.198 3.921 4.120 -0.001 0.000 0.248 111 V C 2.396 178.582 176.094 0.153 0.000 1.055 111 V CA 1.221 63.609 62.300 0.146 0.000 1.049 111 V CB -0.151 31.759 31.823 0.145 0.000 0.662 111 V HN 0.005 nan 8.190 nan 0.000 0.455 112 V N 0.371 120.325 119.914 0.067 0.000 2.407 112 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 112 V C 2.757 178.862 176.094 0.017 0.000 1.055 112 V CA 1.921 64.230 62.300 0.015 0.000 1.049 112 V CB -1.124 30.688 31.823 -0.018 0.000 0.662 112 V HN 0.639 nan 8.190 nan 0.000 0.455 113 A N -0.458 122.390 122.820 0.048 0.000 1.933 113 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 113 A C 2.100 179.723 177.584 0.065 0.000 1.175 113 A CA 2.043 54.105 52.037 0.042 0.000 0.628 113 A CB -0.676 18.355 19.000 0.052 0.000 0.814 113 A HN 0.541 nan 8.150 nan 0.000 0.444 114 F N 0.475 120.388 119.950 -0.062 0.000 2.186 114 F HA -0.034 4.491 4.527 -0.003 0.000 0.299 114 F C 1.819 177.529 175.800 -0.150 0.000 1.090 114 F CA 1.235 59.178 58.000 -0.095 0.000 1.307 114 F CB -0.258 38.695 39.000 -0.079 0.000 1.019 114 F HN 0.126 nan 8.300 nan 0.000 0.489 115 L N -0.166 120.960 121.223 -0.162 0.000 2.083 115 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 115 L C 2.760 179.434 176.870 -0.327 0.000 1.083 115 L CA 1.113 55.759 54.840 -0.323 0.000 0.752 115 L CB -1.190 40.760 42.059 -0.182 0.000 0.899 115 L HN 0.234 nan 8.230 nan 0.000 0.433 116 A N -0.338 122.357 122.820 -0.209 0.000 1.930 116 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 116 A C 2.276 179.732 177.584 -0.214 0.000 1.175 116 A CA 1.688 53.618 52.037 -0.179 0.000 0.627 116 A CB -0.540 18.401 19.000 -0.099 0.000 0.815 116 A HN 0.509 nan 8.150 nan 0.000 0.443 117 Q N -0.002 119.660 119.800 -0.229 0.000 2.170 117 Q HA -0.150 4.190 4.340 -0.001 0.000 0.203 117 Q C 0.576 176.392 176.000 -0.306 0.000 0.976 117 Q CA 1.535 57.206 55.803 -0.220 0.000 0.858 117 Q CB -0.155 28.473 28.738 -0.182 0.000 0.907 117 Q HN 0.633 nan 8.270 nan 0.000 0.433 118 N N 0.286 118.706 118.700 -0.467 0.000 2.322 118 N HA 0.065 4.804 4.740 -0.001 0.000 0.216 118 N C -0.750 174.368 175.510 -0.653 0.000 1.144 118 N CA 0.166 52.907 53.050 -0.515 0.000 0.830 118 N CB 0.979 39.086 38.487 -0.634 0.000 1.034 118 N HN -0.034 nan 8.380 nan 0.000 0.484 119 S N 1.097 116.506 115.700 -0.485 0.000 2.204 119 S HA 0.196 4.665 4.470 -0.001 0.000 0.178 119 S C -1.634 172.799 174.600 -0.278 0.000 1.493 119 S CA -0.814 57.113 58.200 -0.454 0.000 1.266 119 S CB 1.423 64.439 63.200 -0.307 0.000 1.232 119 S HN 0.178 nan 8.310 nan 0.000 0.406 120 P HA -0.094 nan 4.420 nan 0.000 0.218 120 P C 0.342 177.601 177.300 -0.069 0.000 1.148 120 P CA 1.258 64.289 63.100 -0.115 0.000 0.822 120 P CB 0.154 31.824 31.700 -0.051 0.000 0.784 121 D N -0.868 119.493 120.400 -0.065 0.000 2.368 121 D HA 0.248 4.887 4.640 -0.001 0.000 0.218 121 D C 1.004 177.281 176.300 -0.039 0.000 1.112 121 D CA -0.072 53.910 54.000 -0.029 0.000 0.834 121 D CB 0.379 41.183 40.800 0.007 0.000 0.953 121 D HN 0.121 nan 8.370 nan 0.000 0.505 122 A N 0.000 122.780 122.820 -0.067 0.000 2.254 122 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 122 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 122 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 122 A HN 0.000 nan 8.150 nan 0.000 0.486