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 3cce_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWKNPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.613 177.584 0.048 0.000 1.274 1 A CA 0.000 52.059 52.037 0.037 0.000 0.836 1 A CB 0.000 19.024 19.000 0.041 0.000 0.831 2 R N 0.776 121.312 120.500 0.061 0.000 2.640 2 R HA 0.348 4.688 4.340 0.000 0.000 0.270 2 R C 0.783 177.153 176.300 0.116 0.000 1.024 2 R CA 0.813 56.952 56.100 0.065 0.000 1.085 2 R CB 0.414 30.740 30.300 0.043 0.000 0.963 2 R HN 0.909 nan 8.270 nan 0.000 0.426 3 S N 1.299 117.062 115.700 0.106 0.000 2.652 3 S HA 0.294 4.764 4.470 0.000 0.000 0.270 3 S C 1.175 175.855 174.600 0.134 0.000 1.243 3 S CA -0.367 57.889 58.200 0.094 0.000 0.999 3 S CB 1.841 65.130 63.200 0.149 0.000 0.973 3 S HN 0.667 nan 8.310 nan 0.000 0.544 4 A N 0.962 123.748 122.820 -0.057 0.000 1.933 4 A HA 0.012 4.332 4.320 0.000 0.000 0.218 4 A C 1.792 179.410 177.584 0.057 0.000 1.175 4 A CA 1.326 53.335 52.037 -0.046 0.000 0.628 4 A CB -1.479 17.353 19.000 -0.279 0.000 0.814 4 A HN 0.935 nan 8.150 nan 0.000 0.444 5 Y N 1.261 121.641 120.300 0.133 0.000 2.114 5 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 5 Y C 3.116 179.074 175.900 0.096 0.000 1.165 5 Y CA 1.604 59.758 58.100 0.091 0.000 1.148 5 Y CB -0.542 37.946 38.460 0.047 0.000 0.972 5 Y HN 0.503 nan 8.280 nan 0.000 0.504 6 S N -0.470 115.362 115.700 0.219 0.000 2.440 6 S HA -0.292 4.178 4.470 0.000 0.000 0.240 6 S C 1.540 176.127 174.600 -0.022 0.000 1.014 6 S CA 1.548 59.781 58.200 0.054 0.000 0.980 6 S CB -1.027 62.139 63.200 -0.057 0.000 0.775 6 S HN 0.535 nan 8.310 nan 0.000 0.499 7 Y N 1.255 121.595 120.300 0.066 0.000 2.337 7 Y HA 0.280 4.830 4.550 0.000 0.000 0.293 7 Y C 2.224 178.181 175.900 0.094 0.000 1.123 7 Y CA 0.621 58.756 58.100 0.058 0.000 1.201 7 Y CB -0.282 38.196 38.460 0.029 0.000 1.011 7 Y HN 0.272 nan 8.280 nan 0.000 0.545 8 I N -0.476 120.254 120.570 0.267 0.000 2.286 8 I HA -0.242 3.928 4.170 0.000 0.000 0.245 8 I C 2.590 178.875 176.117 0.280 0.000 1.104 8 I CA 1.143 62.603 61.300 0.268 0.000 1.397 8 I CB -0.346 37.783 38.000 0.214 0.000 1.072 8 I HN 0.064 nan 8.210 nan 0.000 0.417 9 R N 1.288 121.894 120.500 0.176 0.000 2.073 9 R HA -0.257 4.083 4.340 0.000 0.000 0.234 9 R C 1.943 178.329 176.300 0.144 0.000 1.134 9 R CA 2.427 58.607 56.100 0.133 0.000 0.952 9 R CB -0.316 30.023 30.300 0.065 0.000 0.850 9 R HN 0.279 nan 8.270 nan 0.000 0.433 10 D N -0.507 119.943 120.400 0.084 0.000 2.178 10 D HA -0.095 4.545 4.640 0.000 0.000 0.201 10 D C 1.660 178.002 176.300 0.070 0.000 0.980 10 D CA 1.296 55.321 54.000 0.041 0.000 0.842 10 D CB 0.069 40.841 40.800 -0.047 0.000 0.948 10 D HN 0.425 nan 8.370 nan 0.000 0.472 11 A N -0.503 122.386 122.820 0.116 0.000 1.929 11 A HA -0.082 4.238 4.320 0.000 0.000 0.216 11 A C 1.696 179.256 177.584 -0.040 0.000 1.176 11 A CA 0.771 52.834 52.037 0.043 0.000 0.628 11 A CB -1.085 17.955 19.000 0.067 0.000 0.816 11 A HN 0.435 nan 8.150 nan 0.000 0.444 12 W N 0.492 121.810 121.300 0.030 0.000 2.937 12 W HA 0.122 4.782 4.660 -0.000 0.000 0.245 12 W C 1.873 178.410 176.519 0.031 0.000 1.306 12 W CA 0.767 58.132 57.345 0.035 0.000 1.470 12 W CB 0.138 29.619 29.460 0.034 0.000 1.132 12 W HN 0.280 nan 8.180 nan 0.000 0.675 13 K N -0.038 120.456 120.400 0.157 0.000 2.211 13 K HA -0.073 4.247 4.320 0.000 0.000 0.203 13 K C 0.273 176.906 176.600 0.054 0.000 1.050 13 K CA 0.814 57.162 56.287 0.101 0.000 0.945 13 K CB -0.105 32.433 32.500 0.062 0.000 0.732 13 K HN -0.004 nan 8.250 nan 0.000 0.451 14 N N 0.579 119.279 118.700 -0.000 0.000 2.727 14 N HA 0.097 4.837 4.740 0.000 0.000 0.252 14 N C -2.467 172.969 175.510 -0.123 0.000 1.283 14 N CA -0.872 52.155 53.050 -0.038 0.000 0.782 14 N CB 1.629 40.096 38.487 -0.033 0.000 1.199 14 N HN -0.022 nan 8.380 nan 0.000 0.520 15 P HA 0.039 nan 4.420 nan 0.000 0.244 15 P C 0.888 178.057 177.300 -0.219 0.000 1.211 15 P CA 0.529 63.424 63.100 -0.342 0.000 0.760 15 P CB 0.148 31.634 31.700 -0.356 0.000 0.961 16 G N -1.204 107.521 108.800 -0.125 0.000 3.192 16 G HA2 0.072 4.032 3.960 0.000 0.000 0.239 16 G HA3 0.072 4.032 3.960 0.000 0.000 0.239 16 G C -0.099 174.750 174.900 -0.085 0.000 1.084 16 G CA -0.054 44.995 45.100 -0.084 0.000 0.784 16 G HN 0.145 nan 8.290 nan 0.000 0.540 17 D N -0.018 120.324 120.400 -0.097 0.000 2.269 17 D HA 0.525 5.165 4.640 0.000 0.000 0.244 17 D C 1.032 177.276 176.300 -0.094 0.000 0.992 17 D CA 0.675 54.626 54.000 -0.082 0.000 0.894 17 D CB 1.724 42.487 40.800 -0.061 0.000 1.248 17 D HN 0.283 nan 8.370 nan 0.000 0.468 18 G N 1.058 109.812 108.800 -0.078 0.000 2.578 18 G HA2 -0.355 3.605 3.960 0.000 0.000 0.275 18 G HA3 -0.355 3.605 3.960 0.000 0.000 0.275 18 G C 0.898 175.747 174.900 -0.085 0.000 1.271 18 G CA 0.486 45.543 45.100 -0.072 0.000 0.941 18 G HN 0.550 nan 8.290 nan 0.000 0.564 19 Q N -1.015 118.743 119.800 -0.070 0.000 2.112 19 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 19 Q C 2.792 178.739 176.000 -0.089 0.000 0.987 19 Q CA 1.805 57.568 55.803 -0.066 0.000 0.858 19 Q CB -0.201 28.513 28.738 -0.041 0.000 0.905 19 Q HN 0.521 nan 8.270 nan 0.000 0.420 20 L N 0.724 121.869 121.223 -0.130 0.000 2.079 20 L HA -0.150 4.190 4.340 0.000 0.000 0.210 20 L C 2.134 178.882 176.870 -0.205 0.000 1.081 20 L CA 1.987 56.699 54.840 -0.213 0.000 0.752 20 L CB -0.860 40.967 42.059 -0.386 0.000 0.896 20 L HN 0.139 nan 8.230 nan 0.000 0.433 21 A N -0.873 121.850 122.820 -0.163 0.000 1.883 21 A HA -0.280 4.040 4.320 0.000 0.000 0.217 21 A C 2.353 179.892 177.584 -0.075 0.000 1.186 21 A CA 1.884 53.847 52.037 -0.123 0.000 0.624 21 A CB -0.718 18.215 19.000 -0.111 0.000 0.822 21 A HN 0.589 nan 8.150 nan 0.000 0.444 22 E N -0.470 119.679 120.200 -0.085 0.000 2.106 22 E HA -0.120 4.230 4.350 0.000 0.000 0.192 22 E C 1.988 178.601 176.600 0.021 0.000 0.984 22 E CA 0.706 57.073 56.400 -0.056 0.000 0.806 22 E CB -0.168 29.478 29.700 -0.089 0.000 0.750 22 E HN 0.605 nan 8.360 nan 0.000 0.458 23 L N 0.688 121.890 121.223 -0.035 0.000 1.989 23 L HA -0.267 4.073 4.340 0.000 0.000 0.211 23 L C 2.737 179.545 176.870 -0.103 0.000 1.071 23 L CA 1.332 56.143 54.840 -0.048 0.000 0.749 23 L CB -0.330 41.697 42.059 -0.053 0.000 0.890 23 L HN 0.274 nan 8.230 nan 0.000 0.431 24 Q N -1.181 118.538 119.800 -0.135 0.000 2.084 24 Q HA -0.288 4.052 4.340 0.000 0.000 0.202 24 Q C 1.833 177.722 176.000 -0.185 0.000 0.978 24 Q CA 2.051 57.716 55.803 -0.231 0.000 0.844 24 Q CB -0.636 27.997 28.738 -0.175 0.000 0.898 24 Q HN 0.626 nan 8.270 nan 0.000 0.426 25 W N 1.968 123.138 121.300 -0.217 0.000 2.331 25 W HA -0.240 4.420 4.660 0.000 0.000 0.291 25 W C 1.934 178.341 176.519 -0.187 0.000 1.214 25 W CA 1.845 59.091 57.345 -0.166 0.000 1.228 25 W CB 0.113 29.505 29.460 -0.114 0.000 1.135 25 W HN 0.231 nan 8.180 nan 0.000 0.537 26 Q N -0.465 119.344 119.800 0.015 0.000 2.036 26 Q HA -0.090 4.250 4.340 0.000 0.000 0.195 26 Q C 2.347 178.139 176.000 -0.346 0.000 0.971 26 Q CA 1.266 56.984 55.803 -0.141 0.000 0.826 26 Q CB -0.503 28.242 28.738 0.012 0.000 0.896 26 Q HN 0.239 nan 8.270 nan 0.000 0.449 27 R N 1.006 121.242 120.500 -0.441 0.000 2.094 27 R HA -0.205 4.135 4.340 0.000 0.000 0.239 27 R C 2.269 177.902 176.300 -1.111 0.000 1.137 27 R CA 1.765 57.401 56.100 -0.773 0.000 0.943 27 R CB -0.309 29.352 30.300 -1.066 0.000 0.850 27 R HN 0.367 nan 8.270 nan 0.000 0.433 28 Q N 0.380 119.531 119.800 -1.082 0.000 2.248 28 Q HA -0.230 4.110 4.340 0.000 0.000 0.208 28 Q C 2.083 177.849 176.000 -0.389 0.000 0.984 28 Q CA 1.367 56.672 55.803 -0.829 0.000 0.875 28 Q CB -0.058 28.379 28.738 -0.502 0.000 0.910 28 Q HN 0.511 nan 8.270 nan 0.000 0.433 29 Q N 0.332 119.896 119.800 -0.394 0.000 2.119 29 Q HA -0.168 4.172 4.340 0.000 0.000 0.201 29 Q C 1.617 177.532 176.000 -0.141 0.000 0.972 29 Q CA 1.135 56.781 55.803 -0.261 0.000 0.847 29 Q CB 0.096 28.628 28.738 -0.343 0.000 0.903 29 Q HN 0.468 nan 8.270 nan 0.000 0.433 30 E N -0.471 119.629 120.200 -0.167 0.000 2.112 30 E HA -0.130 4.220 4.350 0.000 0.000 0.190 30 E C 1.641 178.319 176.600 0.131 0.000 0.979 30 E CA 0.506 56.892 56.400 -0.023 0.000 0.814 30 E CB 0.039 29.729 29.700 -0.016 0.000 0.762 30 E HN 0.391 nan 8.360 nan 0.000 0.460 31 W N 1.413 122.605 121.300 -0.180 0.000 2.363 31 W HA -0.061 4.599 4.660 0.000 0.000 0.296 31 W C 1.971 178.546 176.519 0.093 0.000 1.212 31 W CA 0.588 57.814 57.345 -0.198 0.000 1.260 31 W CB -0.668 28.329 29.460 -0.771 0.000 1.131 31 W HN 0.028 nan 8.180 nan 0.000 0.530 32 R N -0.012 120.700 120.500 0.353 0.000 2.237 32 R HA -0.090 4.250 4.340 0.000 0.000 0.219 32 R C 1.183 177.605 176.300 0.205 0.000 1.080 32 R CA 0.986 57.297 56.100 0.352 0.000 0.995 32 R CB -0.308 30.137 30.300 0.242 0.000 0.875 32 R HN 0.092 nan 8.270 nan 0.000 0.462 33 N N 0.359 119.150 118.700 0.152 0.000 2.236 33 N HA 0.042 4.782 4.740 0.000 0.000 0.196 33 N C -0.261 175.312 175.510 0.106 0.000 1.114 33 N CA 0.304 53.414 53.050 0.100 0.000 0.859 33 N CB 0.603 39.125 38.487 0.058 0.000 0.982 33 N HN 0.314 nan 8.380 nan 0.000 0.493 34 E N -0.431 119.858 120.200 0.148 0.000 2.267 34 E HA 0.464 4.814 4.350 0.000 0.000 0.258 34 E C 0.750 177.419 176.600 0.115 0.000 1.074 34 E CA -0.812 55.661 56.400 0.121 0.000 0.915 34 E CB 0.961 30.734 29.700 0.121 0.000 1.186 34 E HN 0.061 nan 8.360 nan 0.000 0.439 35 G N -0.348 108.499 108.800 0.079 0.000 2.486 35 G HA2 0.201 4.161 3.960 0.000 0.000 0.272 35 G HA3 0.201 4.161 3.960 0.000 0.000 0.272 35 G C 0.590 175.533 174.900 0.072 0.000 1.426 35 G CA 0.348 45.485 45.100 0.060 0.000 1.058 35 G HN 0.508 nan 8.290 nan 0.000 0.531 36 A N -1.991 120.852 122.820 0.039 0.000 1.935 36 A HA 0.423 4.743 4.320 0.000 0.000 0.214 36 A C 0.612 178.215 177.584 0.031 0.000 1.178 36 A CA 0.974 53.029 52.037 0.029 0.000 0.640 36 A CB 0.096 19.098 19.000 0.004 0.000 0.825 36 A HN 0.641 nan 8.150 nan 0.000 0.447 37 V N 1.892 121.818 119.914 0.019 0.000 2.398 37 V HA 0.322 4.442 4.120 0.000 0.000 0.282 37 V C -1.475 174.641 176.094 0.037 0.000 1.014 37 V CA -0.780 61.538 62.300 0.030 0.000 0.838 37 V CB 1.403 33.228 31.823 0.004 0.000 1.018 37 V HN 0.303 nan 8.190 nan 0.000 0.432 38 E N 3.544 123.765 120.200 0.036 0.000 2.133 38 E HA 0.363 4.713 4.350 0.000 0.000 0.274 38 E C -0.129 176.506 176.600 0.058 0.000 0.930 38 E CA -0.637 55.782 56.400 0.032 0.000 0.770 38 E CB 2.181 31.873 29.700 -0.012 0.000 1.104 38 E HN 0.567 nan 8.360 nan 0.000 0.403 39 R N 4.095 124.669 120.500 0.123 0.000 2.401 39 R HA 0.265 4.605 4.340 0.000 0.000 0.299 39 R C 0.131 176.459 176.300 0.047 0.000 1.064 39 R CA -0.156 56.022 56.100 0.130 0.000 1.000 39 R CB 0.106 30.534 30.300 0.213 0.000 0.973 39 R HN 0.555 nan 8.270 nan 0.000 0.438 40 I N 0.759 121.333 120.570 0.006 0.000 2.530 40 I HA 0.317 4.487 4.170 0.000 0.000 0.297 40 I C 0.481 176.604 176.117 0.010 0.000 1.011 40 I CA -0.859 60.441 61.300 -0.001 0.000 1.107 40 I CB 2.271 40.251 38.000 -0.034 0.000 1.285 40 I HN 0.667 nan 8.210 nan 0.000 0.436 41 E N 2.795 123.011 120.200 0.026 0.000 2.110 41 E HA -0.018 4.332 4.350 0.000 0.000 0.193 41 E C 0.071 176.699 176.600 0.047 0.000 0.988 41 E CA 1.050 57.472 56.400 0.037 0.000 0.804 41 E CB 0.341 30.065 29.700 0.040 0.000 0.745 41 E HN 0.472 nan 8.360 nan 0.000 0.458 42 R N 0.296 120.815 120.500 0.032 0.000 2.686 42 R HA 0.380 4.720 4.340 0.000 0.000 0.283 42 R C -2.646 173.632 176.300 -0.037 0.000 0.978 42 R CA -2.458 53.652 56.100 0.017 0.000 0.897 42 R CB 1.134 31.457 30.300 0.038 0.000 1.192 42 R HN -0.081 nan 8.270 nan 0.000 0.457 43 P HA 0.141 nan 4.420 nan 0.000 0.269 43 P C 0.379 177.644 177.300 -0.058 0.000 1.209 43 P CA 0.026 63.039 63.100 -0.144 0.000 0.776 43 P CB 0.684 32.144 31.700 -0.400 0.000 0.876 44 T N 1.390 115.952 114.554 0.013 0.000 2.985 44 T HA -0.000 4.350 4.350 0.000 0.000 0.266 44 T C 0.605 175.265 174.700 -0.066 0.000 1.076 44 T CA 1.045 63.178 62.100 0.055 0.000 1.135 44 T CB -0.128 68.839 68.868 0.166 0.000 0.890 44 T HN 0.331 nan 8.240 nan 0.000 0.480 45 R N 1.146 121.487 120.500 -0.265 0.000 2.477 45 R HA 0.408 4.748 4.340 0.000 0.000 0.285 45 R C 0.723 176.764 176.300 -0.431 0.000 1.415 45 R CA -0.227 55.587 56.100 -0.477 0.000 1.446 45 R CB 0.514 30.265 30.300 -0.915 0.000 1.110 45 R HN 0.177 nan 8.270 nan 0.000 0.590 46 L N 1.984 123.081 121.223 -0.210 0.000 2.043 46 L HA -0.301 4.039 4.340 0.000 0.000 0.212 46 L C 2.026 178.773 176.870 -0.205 0.000 1.075 46 L CA 2.013 56.756 54.840 -0.163 0.000 0.752 46 L CB -0.136 41.963 42.059 0.066 0.000 0.891 46 L HN 0.687 nan 8.230 nan 0.000 0.432 47 D N -0.229 120.092 120.400 -0.132 0.000 2.087 47 D HA -0.316 4.324 4.640 0.000 0.000 0.192 47 D C 1.975 178.127 176.300 -0.248 0.000 0.993 47 D CA 1.550 55.455 54.000 -0.157 0.000 0.828 47 D CB -0.343 40.445 40.800 -0.021 0.000 0.968 47 D HN 0.112 nan 8.370 nan 0.000 0.448 48 K N 1.264 121.455 120.400 -0.349 0.000 2.063 48 K HA -0.064 4.256 4.320 0.000 0.000 0.208 48 K C 2.221 178.568 176.600 -0.422 0.000 1.048 48 K CA 1.833 57.858 56.287 -0.436 0.000 0.928 48 K CB -0.710 31.350 32.500 -0.734 0.000 0.713 48 K HN 0.213 nan 8.250 nan 0.000 0.442 49 A N 0.960 123.468 122.820 -0.520 0.000 1.841 49 A HA -0.199 4.121 4.320 0.000 0.000 0.216 49 A C 2.140 179.695 177.584 -0.048 0.000 1.199 49 A CA 1.980 53.847 52.037 -0.284 0.000 0.621 49 A CB -0.646 18.050 19.000 -0.506 0.000 0.835 49 A HN 0.372 nan 8.150 nan 0.000 0.445 50 R N -0.663 119.800 120.500 -0.062 0.000 2.105 50 R HA -0.119 4.221 4.340 0.000 0.000 0.239 50 R C 2.572 178.837 176.300 -0.058 0.000 1.135 50 R CA 1.434 57.529 56.100 -0.008 0.000 0.967 50 R CB -0.478 29.712 30.300 -0.182 0.000 0.861 50 R HN 0.539 nan 8.270 nan 0.000 0.442 51 S N 0.678 116.315 115.700 -0.105 0.000 2.383 51 S HA -0.141 4.329 4.470 0.000 0.000 0.227 51 S C 1.745 176.331 174.600 -0.025 0.000 1.026 51 S CA 1.173 59.328 58.200 -0.075 0.000 0.981 51 S CB 0.079 63.224 63.200 -0.093 0.000 0.818 51 S HN 0.345 nan 8.310 nan 0.000 0.472 52 Q N -0.846 118.951 119.800 -0.006 0.000 2.451 52 Q HA 0.198 4.538 4.340 0.000 0.000 0.206 52 Q C 1.311 177.361 176.000 0.083 0.000 0.947 52 Q CA 0.561 56.391 55.803 0.046 0.000 0.937 52 Q CB 0.359 29.143 28.738 0.077 0.000 1.025 52 Q HN 0.692 nan 8.270 nan 0.000 0.511 53 G N -0.099 108.750 108.800 0.081 0.000 2.318 53 G HA2 -0.260 3.700 3.960 0.000 0.000 0.172 53 G HA3 -0.260 3.700 3.960 0.000 0.000 0.172 53 G C -0.321 174.629 174.900 0.084 0.000 1.002 53 G CA -0.426 44.730 45.100 0.093 0.000 0.697 53 G HN 0.356 nan 8.290 nan 0.000 0.483 54 Y N 2.383 122.668 120.300 -0.024 0.000 2.702 54 Y HA 0.513 5.063 4.550 0.000 0.000 0.336 54 Y C 0.350 176.219 175.900 -0.051 0.000 1.235 54 Y CA 0.646 58.724 58.100 -0.038 0.000 1.492 54 Y CB 0.523 38.961 38.460 -0.037 0.000 1.308 54 Y HN 0.113 nan 8.280 nan 0.000 0.589 55 K N 4.084 123.964 120.400 -0.867 0.000 2.498 55 K HA 0.607 4.927 4.320 0.000 0.000 0.254 55 K C -1.359 174.707 176.600 -0.890 0.000 0.933 55 K CA -0.912 54.974 56.287 -0.669 0.000 0.806 55 K CB 1.936 34.238 32.500 -0.330 0.000 1.301 55 K HN 0.694 nan 8.250 nan 0.000 0.432 56 A N 3.627 126.130 122.820 -0.527 0.000 2.990 56 A HA 0.184 4.504 4.320 0.000 0.000 0.282 56 A C -0.335 177.120 177.584 -0.215 0.000 1.688 56 A CA 0.443 52.298 52.037 -0.303 0.000 1.391 56 A CB -0.321 18.627 19.000 -0.086 0.000 1.112 56 A HN 0.586 nan 8.150 nan 0.000 0.588 57 K N 0.295 120.544 120.400 -0.252 0.000 2.283 57 K HA 0.401 4.721 4.320 0.000 0.000 0.257 57 K C -0.754 175.714 176.600 -0.220 0.000 1.066 57 K CA -0.790 55.373 56.287 -0.206 0.000 0.891 57 K CB 1.509 33.879 32.500 -0.216 0.000 1.438 57 K HN 0.639 nan 8.250 nan 0.000 0.464 58 Q N -0.240 119.392 119.800 -0.280 0.000 2.294 58 Q HA 0.355 4.695 4.340 0.000 0.000 0.257 58 Q C 0.414 176.098 176.000 -0.525 0.000 0.955 58 Q CA 0.572 56.123 55.803 -0.420 0.000 0.936 58 Q CB 1.267 29.639 28.738 -0.610 0.000 1.188 58 Q HN 0.914 nan 8.270 nan 0.000 0.420 59 G N 1.330 109.923 108.800 -0.345 0.000 2.253 59 G HA2 -0.214 3.746 3.960 0.000 0.000 0.209 59 G HA3 -0.214 3.746 3.960 0.000 0.000 0.209 59 G C -0.089 174.708 174.900 -0.171 0.000 0.997 59 G CA -0.349 44.617 45.100 -0.224 0.000 0.640 59 G HN 0.478 nan 8.290 nan 0.000 0.496 60 V N 1.955 121.759 119.914 -0.184 0.000 2.406 60 V HA 0.715 4.835 4.120 0.000 0.000 0.272 60 V C 0.144 176.177 176.094 -0.102 0.000 1.043 60 V CA -0.226 61.982 62.300 -0.153 0.000 0.915 60 V CB 1.247 32.938 31.823 -0.221 0.000 0.988 60 V HN 0.302 nan 8.190 nan 0.000 0.466 61 I N 4.992 125.495 120.570 -0.112 0.000 2.689 61 I HA 0.616 4.786 4.170 0.000 0.000 0.299 61 I C -0.328 175.713 176.117 -0.126 0.000 1.059 61 I CA -0.440 60.773 61.300 -0.146 0.000 1.055 61 I CB 2.349 40.155 38.000 -0.322 0.000 1.243 61 I HN 0.297 nan 8.210 nan 0.000 0.425 62 V N 3.261 123.114 119.914 -0.101 0.000 2.769 62 V HA 0.964 5.084 4.120 0.000 0.000 0.312 62 V C -0.479 175.541 176.094 -0.123 0.000 1.061 62 V CA -0.764 61.478 62.300 -0.097 0.000 0.931 62 V CB 1.661 33.453 31.823 -0.053 0.000 1.010 62 V HN 0.866 nan 8.190 nan 0.000 0.433 63 A N 3.394 126.143 122.820 -0.118 0.000 2.465 63 A HA 0.732 5.052 4.320 0.000 0.000 0.292 63 A C -0.709 176.827 177.584 -0.080 0.000 1.041 63 A CA -0.730 51.285 52.037 -0.037 0.000 0.718 63 A CB 1.449 20.515 19.000 0.111 0.000 1.266 63 A HN 0.823 nan 8.150 nan 0.000 0.403 64 R N 2.344 122.779 120.500 -0.108 0.000 2.234 64 R HA 0.579 4.919 4.340 0.000 0.000 0.324 64 R C -1.284 174.990 176.300 -0.044 0.000 1.054 64 R CA -0.124 55.873 56.100 -0.171 0.000 0.912 64 R CB 0.706 30.778 30.300 -0.380 0.000 1.030 64 R HN 0.481 nan 8.270 nan 0.000 0.455 65 V N 3.085 123.003 119.914 0.007 0.000 2.513 65 V HA 0.304 4.424 4.120 0.000 0.000 0.299 65 V C -0.192 175.951 176.094 0.082 0.000 1.035 65 V CA -0.642 61.687 62.300 0.048 0.000 0.889 65 V CB 1.769 33.605 31.823 0.022 0.000 0.988 65 V HN 0.788 nan 8.190 nan 0.000 0.440 66 S N 3.561 119.277 115.700 0.026 0.000 2.474 66 S HA 0.738 5.208 4.470 0.000 0.000 0.321 66 S C -0.810 173.696 174.600 -0.157 0.000 1.080 66 S CA -0.418 57.681 58.200 -0.167 0.000 1.106 66 S CB 0.942 64.054 63.200 -0.148 0.000 0.984 66 S HN 0.497 nan 8.310 nan 0.000 0.464 67 V N 6.140 125.946 119.914 -0.180 0.000 2.769 67 V HA 0.625 4.745 4.120 0.000 0.000 0.312 67 V C 0.155 176.156 176.094 -0.154 0.000 1.061 67 V CA -1.242 60.987 62.300 -0.119 0.000 0.931 67 V CB 1.831 33.616 31.823 -0.063 0.000 1.010 67 V HN 0.926 nan 8.190 nan 0.000 0.433 68 R N 2.864 123.297 120.500 -0.111 0.000 2.594 68 R HA 0.316 4.656 4.340 0.000 0.000 0.272 68 R C -0.476 175.779 176.300 -0.075 0.000 1.074 68 R CA -0.200 55.838 56.100 -0.103 0.000 1.105 68 R CB 0.219 30.478 30.300 -0.068 0.000 1.008 68 R HN 0.684 nan 8.270 nan 0.000 0.472 69 K N 0.661 121.019 120.400 -0.070 0.000 2.107 69 K HA 0.503 4.823 4.320 0.000 0.000 0.251 69 K C 0.113 176.700 176.600 -0.021 0.000 1.012 69 K CA 0.458 56.723 56.287 -0.038 0.000 0.920 69 K CB 0.672 33.153 32.500 -0.032 0.000 1.033 69 K HN 0.943 nan 8.250 nan 0.000 0.478 70 G N 0.155 108.951 108.800 -0.008 0.000 2.631 70 G HA2 -0.205 3.755 3.960 0.000 0.000 0.504 70 G HA3 -0.205 3.755 3.960 0.000 0.000 0.504 70 G C -0.135 174.764 174.900 -0.002 0.000 1.306 70 G CA -0.359 44.739 45.100 -0.003 0.000 0.897 70 G HN 0.709 nan 8.290 nan 0.000 0.520 71 S N -0.087 115.614 115.700 0.001 0.000 2.602 71 S HA 0.741 5.211 4.470 0.000 0.000 0.257 71 S C 1.146 175.745 174.600 -0.001 0.000 1.250 71 S CA 0.862 59.063 58.200 0.002 0.000 0.986 71 S CB 0.483 63.686 63.200 0.005 0.000 1.040 71 S HN 2.482 nan 8.310 nan 0.000 0.562 72 A N 0.147 122.968 122.820 0.002 0.000 2.425 72 A HA 0.507 4.827 4.320 0.000 0.000 0.249 72 A C 0.113 177.698 177.584 0.001 0.000 1.084 72 A CA -0.463 51.574 52.037 0.001 0.000 0.781 72 A CB -0.288 18.715 19.000 0.004 0.000 1.019 72 A HN 0.640 nan 8.150 nan 0.000 0.490 73 R N 1.163 121.662 120.500 -0.001 0.000 2.870 73 R HA 0.279 4.619 4.340 0.000 0.000 0.254 73 R C -0.389 175.912 176.300 0.001 0.000 1.392 73 R CA 0.035 56.134 56.100 -0.002 0.000 1.322 73 R CB -0.105 30.191 30.300 -0.006 0.000 1.205 73 R HN 0.581 nan 8.270 nan 0.000 0.597 74 K N 1.351 121.753 120.400 0.004 0.000 2.156 74 K HA 0.326 4.646 4.320 0.000 0.000 0.271 74 K C -0.464 176.140 176.600 0.007 0.000 0.995 74 K CA -0.473 55.819 56.287 0.009 0.000 0.890 74 K CB 0.808 33.317 32.500 0.015 0.000 1.073 74 K HN 0.252 nan 8.250 nan 0.000 0.454 75 R N 3.187 123.692 120.500 0.007 0.000 2.297 75 R HA 0.239 4.579 4.340 0.000 0.000 0.308 75 R C -0.015 176.288 176.300 0.006 0.000 1.029 75 R CA -0.742 55.357 56.100 -0.000 0.000 0.929 75 R CB 1.076 31.375 30.300 -0.002 0.000 1.046 75 R HN 0.562 nan 8.270 nan 0.000 0.461 76 R N 3.253 123.742 120.500 -0.019 0.000 2.643 76 R HA -0.031 4.309 4.340 0.000 0.000 0.270 76 R C 0.288 176.538 176.300 -0.083 0.000 1.061 76 R CA -0.370 55.705 56.100 -0.041 0.000 1.107 76 R CB 0.507 30.739 30.300 -0.113 0.000 0.999 76 R HN 0.683 nan 8.270 nan 0.000 0.460 77 H N 2.522 121.591 119.070 -0.001 0.000 3.001 77 H HA -0.014 4.542 4.556 0.000 0.000 0.334 77 H C -0.728 174.600 175.328 -0.001 0.000 1.034 77 H CA 0.397 56.444 56.048 -0.001 0.000 1.420 77 H CB 0.568 30.329 29.762 -0.000 0.000 1.405 77 H HN 0.557 nan 8.280 nan 0.000 0.593 78 K N 2.104 122.514 120.400 0.016 0.000 2.576 78 K HA 0.505 4.825 4.320 0.000 0.000 0.209 78 K C -0.468 176.159 176.600 0.044 0.000 1.049 78 K CA 0.070 56.348 56.287 -0.015 0.000 1.140 78 K CB 0.738 33.230 32.500 -0.015 0.000 0.871 78 K HN 0.753 nan 8.250 nan 0.000 0.479 79 A N -0.377 122.520 122.820 0.128 0.000 2.511 79 A HA 0.582 4.902 4.320 0.000 0.000 0.293 79 A C -0.734 176.942 177.584 0.154 0.000 1.098 79 A CA -0.625 51.478 52.037 0.110 0.000 0.643 79 A CB 0.101 19.139 19.000 0.063 0.000 1.302 79 A HN 0.167 nan 8.150 nan 0.000 0.446 80 G N -0.021 108.823 108.800 0.073 0.000 2.202 80 G HA2 0.457 4.417 3.960 0.000 0.000 0.251 80 G HA3 0.457 4.417 3.960 0.000 0.000 0.251 80 G C -0.232 174.649 174.900 -0.032 0.000 1.219 80 G CA 0.397 45.514 45.100 0.029 0.000 0.943 80 G HN 0.655 nan 8.290 nan 0.000 0.465 81 R N 0.472 120.898 120.500 -0.123 0.000 2.604 81 R HA 0.324 4.664 4.340 0.000 0.000 0.281 81 R C 0.365 176.560 176.300 -0.174 0.000 1.020 81 R CA -0.882 55.094 56.100 -0.206 0.000 0.899 81 R CB 1.382 31.403 30.300 -0.465 0.000 1.205 81 R HN 0.815 nan 8.270 nan 0.000 0.450 82 R N 1.128 121.560 120.500 -0.113 0.000 2.641 82 R HA 0.154 4.494 4.340 0.000 0.000 0.269 82 R C 0.709 176.952 176.300 -0.095 0.000 1.074 82 R CA 0.321 56.373 56.100 -0.080 0.000 1.133 82 R CB 0.524 30.794 30.300 -0.051 0.000 1.029 82 R HN 0.791 nan 8.270 nan 0.000 0.488 83 S N 0.950 116.611 115.700 -0.065 0.000 2.413 83 S HA -0.249 4.221 4.470 0.000 0.000 0.237 83 S C 1.595 176.165 174.600 -0.050 0.000 1.044 83 S CA 1.260 59.428 58.200 -0.053 0.000 1.024 83 S CB -0.241 62.942 63.200 -0.027 0.000 0.829 83 S HN 0.665 nan 8.310 nan 0.000 0.475 84 K N 0.993 121.366 120.400 -0.046 0.000 2.211 84 K HA 0.076 4.396 4.320 0.000 0.000 0.203 84 K C 1.472 178.046 176.600 -0.043 0.000 1.050 84 K CA 0.751 57.017 56.287 -0.035 0.000 0.945 84 K CB -0.148 32.335 32.500 -0.028 0.000 0.732 84 K HN 0.355 nan 8.250 nan 0.000 0.451 85 R N 0.126 120.582 120.500 -0.072 0.000 2.393 85 R HA 0.146 4.486 4.340 0.000 0.000 0.244 85 R C 1.354 177.577 176.300 -0.127 0.000 0.920 85 R CA 0.098 56.150 56.100 -0.081 0.000 1.076 85 R CB 0.279 30.530 30.300 -0.082 0.000 1.119 85 R HN 0.302 nan 8.270 nan 0.000 0.524 86 Q N 0.117 119.827 119.800 -0.148 0.000 2.424 86 Q HA 0.116 4.457 4.340 0.000 0.000 0.204 86 Q C 0.809 176.853 176.000 0.072 0.000 0.933 86 Q CA 0.271 55.983 55.803 -0.152 0.000 0.929 86 Q CB 0.466 29.119 28.738 -0.143 0.000 1.037 86 Q HN 0.205 nan 8.270 nan 0.000 0.511 87 G N -0.159 108.660 108.800 0.033 0.000 2.614 87 G HA2 0.233 4.193 3.960 0.000 0.000 0.239 87 G HA3 0.233 4.193 3.960 0.000 0.000 0.239 87 G C 0.482 175.418 174.900 0.061 0.000 1.240 87 G CA -0.274 44.854 45.100 0.046 0.000 0.842 87 G HN 0.085 nan 8.290 nan 0.000 0.584 88 V N -0.218 119.724 119.914 0.047 0.000 3.474 88 V HA -0.004 4.116 4.120 0.000 0.000 0.195 88 V C 2.586 178.694 176.094 0.023 0.000 1.431 88 V CA 1.192 63.515 62.300 0.039 0.000 1.268 88 V CB -0.336 31.510 31.823 0.038 0.000 1.195 88 V HN 0.670 nan 8.190 nan 0.000 0.542 89 T N 0.891 115.457 114.554 0.021 0.000 2.746 89 T HA -0.156 4.194 4.350 0.000 0.000 0.267 89 T C 1.695 176.402 174.700 0.012 0.000 1.039 89 T CA 1.717 63.825 62.100 0.014 0.000 1.142 89 T CB -0.185 68.691 68.868 0.013 0.000 0.866 89 T HN 0.316 nan 8.240 nan 0.000 0.444 90 R N 0.121 120.629 120.500 0.013 0.000 2.334 90 R HA 0.315 4.655 4.340 0.000 0.000 0.220 90 R C -0.000 176.306 176.300 0.010 0.000 0.917 90 R CA -0.085 56.022 56.100 0.011 0.000 1.073 90 R CB -0.002 30.304 30.300 0.011 0.000 1.056 90 R HN 0.385 nan 8.270 nan 0.000 0.506 91 I N 2.014 122.591 120.570 0.012 0.000 2.416 91 I HA 0.026 4.196 4.170 0.000 0.000 0.288 91 I C 0.714 176.836 176.117 0.008 0.000 1.051 91 I CA 0.095 61.402 61.300 0.010 0.000 1.375 91 I CB 1.136 39.144 38.000 0.013 0.000 1.407 91 I HN 0.069 nan 8.210 nan 0.000 0.516 92 T N 3.990 118.548 114.554 0.007 0.000 2.932 92 T HA 0.564 4.914 4.350 0.000 0.000 0.289 92 T C -0.033 174.670 174.700 0.005 0.000 1.039 92 T CA -1.188 60.915 62.100 0.006 0.000 1.024 92 T CB 1.610 70.482 68.868 0.006 0.000 1.090 92 T HN 0.402 nan 8.240 nan 0.000 0.496 93 R N 0.759 121.261 120.500 0.003 0.000 2.528 93 R HA 0.382 4.722 4.340 0.000 0.000 0.271 93 R C 1.058 177.359 176.300 0.001 0.000 1.056 93 R CA -0.752 55.349 56.100 0.002 0.000 1.117 93 R CB 0.922 31.222 30.300 -0.000 0.000 1.085 93 R HN 0.707 nan 8.270 nan 0.000 0.530 94 R N 0.722 121.223 120.500 0.002 0.000 2.323 94 R HA 0.035 4.375 4.340 0.000 0.000 0.198 94 R C 0.124 176.423 176.300 -0.002 0.000 0.988 94 R CA 0.736 56.837 56.100 0.002 0.000 1.041 94 R CB 0.185 30.487 30.300 0.003 0.000 0.926 94 R HN 0.272 nan 8.270 nan 0.000 0.476 95 K N 1.991 122.388 120.400 -0.005 0.000 2.323 95 K HA 0.078 4.398 4.320 0.000 0.000 0.259 95 K C -0.796 175.792 176.600 -0.020 0.000 0.947 95 K CA -0.678 55.601 56.287 -0.013 0.000 0.819 95 K CB 1.585 34.077 32.500 -0.013 0.000 1.109 95 K HN 0.038 nan 8.250 nan 0.000 0.429 96 D N 2.964 123.347 120.400 -0.027 0.000 2.362 96 D HA 0.001 4.641 4.640 0.000 0.000 0.242 96 D C 1.231 177.493 176.300 -0.063 0.000 1.132 96 D CA -0.246 53.735 54.000 -0.032 0.000 0.907 96 D CB 0.985 41.771 40.800 -0.024 0.000 1.195 96 D HN 0.419 nan 8.370 nan 0.000 0.429 97 I N 0.106 120.644 120.570 -0.055 0.000 2.315 97 I HA -0.347 3.823 4.170 0.000 0.000 0.251 97 I C 2.635 178.611 176.117 -0.236 0.000 1.125 97 I CA 1.446 62.696 61.300 -0.083 0.000 1.392 97 I CB -0.361 37.634 38.000 -0.007 0.000 1.065 97 I HN 0.548 nan 8.210 nan 0.000 0.424 98 Q N 1.049 120.631 119.800 -0.363 0.000 2.124 98 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 98 Q C 2.311 178.093 176.000 -0.364 0.000 0.977 98 Q CA 1.504 56.888 55.803 -0.698 0.000 0.850 98 Q CB 0.004 28.449 28.738 -0.488 0.000 0.901 98 Q HN 0.336 nan 8.270 nan 0.000 0.429 99 R N -0.842 119.534 120.500 -0.207 0.000 2.148 99 R HA -0.038 4.302 4.340 0.000 0.000 0.223 99 R C 2.037 178.261 176.300 -0.127 0.000 1.088 99 R CA 0.918 56.932 56.100 -0.143 0.000 0.985 99 R CB 0.164 30.409 30.300 -0.092 0.000 0.880 99 R HN 0.156 nan 8.270 nan 0.000 0.451 100 V N 0.349 120.192 119.914 -0.117 0.000 2.358 100 V HA -0.167 3.953 4.120 0.000 0.000 0.246 100 V C 2.315 178.358 176.094 -0.084 0.000 1.047 100 V CA 1.842 64.096 62.300 -0.077 0.000 1.035 100 V CB -0.599 31.188 31.823 -0.060 0.000 0.658 100 V HN 0.450 nan 8.190 nan 0.000 0.452 101 A N -0.197 122.545 122.820 -0.130 0.000 1.902 101 A HA -0.248 4.072 4.320 0.000 0.000 0.217 101 A C 2.178 179.706 177.584 -0.092 0.000 1.181 101 A CA 1.899 53.874 52.037 -0.104 0.000 0.623 101 A CB -0.488 18.429 19.000 -0.138 0.000 0.818 101 A HN 0.616 nan 8.150 nan 0.000 0.443 102 E N -0.356 119.763 120.200 -0.135 0.000 2.110 102 E HA -0.201 4.149 4.350 0.000 0.000 0.193 102 E C 1.999 178.514 176.600 -0.142 0.000 0.988 102 E CA 1.335 57.656 56.400 -0.132 0.000 0.804 102 E CB -0.150 29.457 29.700 -0.155 0.000 0.745 102 E HN 0.736 nan 8.360 nan 0.000 0.458 103 E N 0.493 120.610 120.200 -0.139 0.000 2.046 103 E HA -0.111 4.239 4.350 0.000 0.000 0.190 103 E C 2.173 178.786 176.600 0.023 0.000 0.982 103 E CA 0.440 56.763 56.400 -0.128 0.000 0.800 103 E CB -0.026 29.656 29.700 -0.030 0.000 0.756 103 E HN 0.131 nan 8.360 nan 0.000 0.449 104 R N 0.642 121.154 120.500 0.020 0.000 2.105 104 R HA -0.151 4.189 4.340 0.000 0.000 0.239 104 R C 2.340 178.668 176.300 0.048 0.000 1.135 104 R CA 1.271 57.392 56.100 0.036 0.000 0.967 104 R CB -0.291 30.015 30.300 0.009 0.000 0.861 104 R HN 0.106 nan 8.270 nan 0.000 0.442 105 A N 0.052 122.908 122.820 0.059 0.000 1.855 105 A HA -0.173 4.147 4.320 0.000 0.000 0.215 105 A C 2.156 179.885 177.584 0.243 0.000 1.191 105 A CA 1.755 53.888 52.037 0.161 0.000 0.613 105 A CB -0.820 18.262 19.000 0.137 0.000 0.829 105 A HN 0.303 nan 8.150 nan 0.000 0.442 106 S N -0.905 114.876 115.700 0.135 0.000 2.419 106 S HA -0.186 4.284 4.470 0.000 0.000 0.235 106 S C 2.122 176.877 174.600 0.258 0.000 1.019 106 S CA 1.598 59.893 58.200 0.158 0.000 0.982 106 S CB -0.353 62.801 63.200 -0.077 0.000 0.789 106 S HN 0.573 nan 8.310 nan 0.000 0.490 107 R N -0.392 120.249 120.500 0.235 0.000 2.119 107 R HA 0.027 4.367 4.340 0.000 0.000 0.222 107 R C 2.230 178.547 176.300 0.029 0.000 1.088 107 R CA 1.538 57.746 56.100 0.179 0.000 0.984 107 R CB -0.432 29.957 30.300 0.148 0.000 0.884 107 R HN 0.361 nan 8.270 nan 0.000 0.447 108 T N 0.016 114.530 114.554 -0.067 0.000 2.915 108 T HA -0.051 4.299 4.350 0.000 0.000 0.269 108 T C 0.274 174.657 174.700 -0.529 0.000 1.071 108 T CA 1.029 62.915 62.100 -0.357 0.000 1.132 108 T CB 0.006 68.531 68.868 -0.572 0.000 0.878 108 T HN 0.054 nan 8.240 nan 0.000 0.479 109 F N 1.423 121.393 119.950 0.032 0.000 2.438 109 F HA 0.321 4.848 4.527 0.000 0.000 0.315 109 F C -1.613 174.212 175.800 0.040 0.000 1.258 109 F CA -2.587 55.429 58.000 0.026 0.000 1.180 109 F CB 0.991 39.999 39.000 0.013 0.000 1.412 109 F HN -0.064 nan 8.300 nan 0.000 0.544 110 P HA -0.296 nan 4.420 nan 0.000 0.220 110 P C 1.185 178.554 177.300 0.114 0.000 1.155 110 P CA 1.830 64.998 63.100 0.114 0.000 0.880 110 P CB 0.145 31.877 31.700 0.054 0.000 0.790 111 N N -0.238 118.529 118.700 0.112 0.000 2.409 111 N HA -0.048 4.692 4.740 0.000 0.000 0.179 111 N C 0.903 176.456 175.510 0.072 0.000 1.032 111 N CA 0.422 53.521 53.050 0.081 0.000 0.898 111 N CB -0.909 37.619 38.487 0.068 0.000 0.971 111 N HN 0.221 nan 8.380 nan 0.000 0.441 112 L N 0.452 121.733 121.223 0.097 0.000 2.439 112 L HA 0.404 4.744 4.340 0.000 0.000 0.259 112 L C 0.474 177.362 176.870 0.030 0.000 1.129 112 L CA -0.732 54.130 54.840 0.037 0.000 0.803 112 L CB 0.646 42.702 42.059 -0.005 0.000 1.161 112 L HN -0.092 nan 8.230 nan 0.000 0.462 113 R N 0.098 120.580 120.500 -0.030 0.000 2.599 113 R HA 0.474 4.814 4.340 0.000 0.000 0.295 113 R C -1.230 175.027 176.300 -0.071 0.000 0.963 113 R CA -0.880 55.196 56.100 -0.040 0.000 0.883 113 R CB 2.267 32.527 30.300 -0.066 0.000 1.171 113 R HN 0.278 nan 8.270 nan 0.000 0.450 114 V N 4.788 124.662 119.914 -0.067 0.000 2.479 114 V HA -0.048 4.072 4.120 0.000 0.000 0.281 114 V C 1.280 177.354 176.094 -0.032 0.000 1.031 114 V CA 0.190 62.448 62.300 -0.070 0.000 1.038 114 V CB 0.904 32.666 31.823 -0.102 0.000 0.981 114 V HN 0.691 nan 8.190 nan 0.000 0.478 115 L N 4.088 125.298 121.223 -0.022 0.000 2.200 115 L HA 0.330 4.670 4.340 0.000 0.000 0.200 115 L C 0.688 177.608 176.870 0.084 0.000 1.072 115 L CA 1.601 56.466 54.840 0.042 0.000 0.787 115 L CB 0.298 42.366 42.059 0.014 0.000 0.957 115 L HN 0.809 nan 8.230 nan 0.000 0.459 116 N N -1.305 117.422 118.700 0.046 0.000 3.413 116 N HA 0.213 4.953 4.740 0.000 0.000 0.273 116 N C -1.523 174.001 175.510 0.024 0.000 1.458 116 N CA 0.403 53.485 53.050 0.052 0.000 0.860 116 N CB 1.515 40.058 38.487 0.094 0.000 1.556 116 N HN 0.166 nan 8.380 nan 0.000 0.475 117 S N -0.563 115.161 115.700 0.040 0.000 2.587 117 S HA 0.789 5.259 4.470 0.000 0.000 0.269 117 S C -1.996 172.649 174.600 0.076 0.000 1.154 117 S CA -0.713 57.465 58.200 -0.036 0.000 0.824 117 S CB 1.544 64.684 63.200 -0.101 0.000 1.118 117 S HN 0.646 nan 8.310 nan 0.000 0.462 118 Y N -1.223 119.096 120.300 0.033 0.000 2.609 118 Y HA 0.818 5.368 4.550 0.000 0.000 0.336 118 Y C -0.291 175.646 175.900 0.061 0.000 1.129 118 Y CA -0.840 57.282 58.100 0.037 0.000 1.040 118 Y CB 0.910 39.329 38.460 -0.068 0.000 1.310 118 Y HN 0.868 nan 8.280 nan 0.000 0.460 119 S N 0.485 116.301 115.700 0.193 0.000 2.580 119 S HA 0.484 4.954 4.470 0.000 0.000 0.274 119 S C 0.098 174.702 174.600 0.007 0.000 1.329 119 S CA 0.137 58.289 58.200 -0.080 0.000 1.036 119 S CB 0.706 63.891 63.200 -0.025 0.000 0.919 119 S HN 1.527 nan 8.310 nan 0.000 0.515 120 V N 0.822 120.741 119.914 0.009 0.000 3.070 120 V HA 0.728 4.848 4.120 0.000 0.000 0.355 120 V C 0.591 177.062 176.094 0.628 0.000 1.400 120 V CA 0.233 62.666 62.300 0.223 0.000 1.170 120 V CB -0.741 31.151 31.823 0.114 0.000 1.169 120 V HN 1.483 nan 8.190 nan 0.000 0.554 121 G N 0.782 109.875 108.800 0.489 0.000 2.498 121 G HA2 0.249 4.209 3.960 0.000 0.000 0.651 121 G HA3 0.249 4.209 3.960 0.000 0.000 0.651 121 G C -0.924 174.281 174.900 0.508 0.000 1.284 121 G CA -0.059 45.339 45.100 0.496 0.000 0.950 121 G HN 1.622 nan 8.290 nan 0.000 0.511 122 Q N -0.873 119.211 119.800 0.473 0.000 2.527 122 Q HA 0.607 4.947 4.340 0.000 0.000 0.280 122 Q C -0.882 175.324 176.000 0.344 0.000 0.977 122 Q CA -0.312 55.712 55.803 0.370 0.000 0.837 122 Q CB 1.829 30.655 28.738 0.147 0.000 1.454 122 Q HN 0.823 nan 8.270 nan 0.000 0.387 123 D N 1.068 121.637 120.400 0.283 0.000 2.541 123 D HA 0.369 5.009 4.640 0.000 0.000 0.276 123 D C 1.132 177.490 176.300 0.098 0.000 1.190 123 D CA 0.059 54.191 54.000 0.219 0.000 1.095 123 D CB -0.347 40.616 40.800 0.270 0.000 1.173 123 D HN 0.631 nan 8.370 nan 0.000 0.604 124 G N -1.350 107.495 108.800 0.075 0.000 2.422 124 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 124 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 124 G C 1.171 176.078 174.900 0.012 0.000 1.140 124 G CA 0.697 45.823 45.100 0.043 0.000 0.775 124 G HN 0.567 nan 8.290 nan 0.000 0.545 125 R N -0.306 120.188 120.500 -0.011 0.000 2.476 125 R HA 0.273 4.613 4.340 0.000 0.000 0.276 125 R C 0.282 176.515 176.300 -0.112 0.000 0.941 125 R CA -0.174 55.899 56.100 -0.045 0.000 1.088 125 R CB 0.026 30.309 30.300 -0.028 0.000 1.216 125 R HN 0.506 nan 8.270 nan 0.000 0.533 126 Q N 0.555 120.238 119.800 -0.197 0.000 2.575 126 Q HA 0.469 4.809 4.340 0.000 0.000 0.290 126 Q C -1.758 173.971 176.000 -0.451 0.000 0.963 126 Q CA -1.168 54.419 55.803 -0.360 0.000 0.783 126 Q CB 1.839 30.249 28.738 -0.547 0.000 1.467 126 Q HN -0.060 nan 8.270 nan 0.000 0.402 127 K N 0.645 120.795 120.400 -0.416 0.000 2.318 127 K HA 0.557 4.877 4.320 0.000 0.000 0.249 127 K C -1.285 175.131 176.600 -0.306 0.000 0.942 127 K CA -0.648 55.497 56.287 -0.236 0.000 0.808 127 K CB 1.939 34.442 32.500 0.005 0.000 1.189 127 K HN 0.445 nan 8.250 nan 0.000 0.428 128 W N 1.265 122.546 121.300 -0.032 0.000 2.666 128 W HA 0.322 4.982 4.660 -0.000 0.000 0.334 128 W C -0.317 175.994 176.519 -0.347 0.000 1.051 128 W CA -0.454 56.826 57.345 -0.109 0.000 1.224 128 W CB 1.786 31.164 29.460 -0.136 0.000 1.405 128 W HN 0.629 nan 8.180 nan 0.000 0.513 129 H N 0.238 119.327 119.070 0.032 0.000 2.856 129 H HA 0.197 4.753 4.556 0.000 0.000 0.355 129 H C -0.851 174.297 175.328 -0.300 0.000 1.079 129 H CA -0.633 55.331 56.048 -0.140 0.000 1.240 129 H CB 2.125 31.815 29.762 -0.120 0.000 1.701 129 H HN 0.201 nan 8.280 nan 0.000 0.527 130 E N 2.187 122.081 120.200 -0.511 0.000 2.200 130 E HA 0.379 4.729 4.350 0.000 0.000 0.283 130 E C -0.660 175.590 176.600 -0.583 0.000 1.015 130 E CA -0.697 55.346 56.400 -0.595 0.000 0.819 130 E CB 1.710 30.982 29.700 -0.714 0.000 1.081 130 E HN 0.185 nan 8.360 nan 0.000 0.397 131 V N 5.186 124.925 119.914 -0.292 0.000 2.398 131 V HA 0.315 4.435 4.120 0.000 0.000 0.286 131 V C 0.076 176.087 176.094 -0.139 0.000 1.026 131 V CA -0.658 61.529 62.300 -0.188 0.000 0.868 131 V CB 1.165 32.921 31.823 -0.112 0.000 0.982 131 V HN 0.593 nan 8.190 nan 0.000 0.443 132 I N 6.131 126.657 120.570 -0.075 0.000 2.325 132 I HA 0.396 4.566 4.170 0.000 0.000 0.291 132 I C -0.611 175.468 176.117 -0.064 0.000 1.019 132 I CA -0.066 61.223 61.300 -0.018 0.000 1.302 132 I CB 0.952 39.001 38.000 0.083 0.000 1.401 132 I HN 0.389 nan 8.210 nan 0.000 0.485 133 L N 7.309 128.458 121.223 -0.124 0.000 2.354 133 L HA 0.596 4.936 4.340 0.000 0.000 0.269 133 L C -0.561 176.216 176.870 -0.155 0.000 1.005 133 L CA -0.565 54.179 54.840 -0.160 0.000 0.819 133 L CB 2.003 43.903 42.059 -0.265 0.000 1.311 133 L HN 0.339 nan 8.230 nan 0.000 0.423 134 I N 0.931 121.414 120.570 -0.144 0.000 2.509 134 I HA 0.254 4.424 4.170 0.000 0.000 0.293 134 I C -0.665 175.380 176.117 -0.119 0.000 1.020 134 I CA -0.491 60.719 61.300 -0.149 0.000 1.088 134 I CB 1.828 39.711 38.000 -0.195 0.000 1.267 134 I HN 0.556 nan 8.210 nan 0.000 0.430 135 D N 8.597 128.941 120.400 -0.093 0.000 2.393 135 D HA 0.215 4.855 4.640 0.000 0.000 0.232 135 D C -1.448 174.829 176.300 -0.039 0.000 1.192 135 D CA -2.047 51.931 54.000 -0.036 0.000 0.882 135 D CB 1.394 42.207 40.800 0.021 0.000 1.038 135 D HN 0.233 nan 8.370 nan 0.000 0.499 136 P HA -0.114 nan 4.420 nan 0.000 0.223 136 P C 0.432 177.713 177.300 -0.032 0.000 1.144 136 P CA 0.726 63.786 63.100 -0.068 0.000 0.783 136 P CB 0.525 32.188 31.700 -0.062 0.000 0.771 137 N N -1.751 116.946 118.700 -0.006 0.000 2.299 137 N HA -0.032 4.708 4.740 0.000 0.000 0.187 137 N C 0.677 176.187 175.510 0.000 0.000 1.099 137 N CA 0.102 53.148 53.050 -0.006 0.000 0.867 137 N CB -0.274 38.206 38.487 -0.012 0.000 0.974 137 N HN 0.289 nan 8.380 nan 0.000 0.477 138 H N 3.570 122.612 119.070 -0.046 0.000 2.767 138 H HA 0.097 4.653 4.556 0.000 0.000 0.316 138 H C -1.415 173.885 175.328 -0.046 0.000 1.059 138 H CA -1.314 54.708 56.048 -0.043 0.000 1.461 138 H CB 1.654 31.387 29.762 -0.049 0.000 1.475 138 H HN -0.006 nan 8.280 nan 0.000 0.531 139 P HA -0.113 nan 4.420 nan 0.000 0.222 139 P C 0.967 178.359 177.300 0.154 0.000 1.147 139 P CA 1.145 64.295 63.100 0.082 0.000 0.790 139 P CB 0.115 31.814 31.700 -0.000 0.000 0.780 140 A N -0.631 122.401 122.820 0.354 0.000 2.121 140 A HA -0.063 4.257 4.320 0.000 0.000 0.218 140 A C 2.183 179.759 177.584 -0.014 0.000 1.154 140 A CA 0.999 53.087 52.037 0.084 0.000 0.679 140 A CB -1.143 17.773 19.000 -0.140 0.000 0.795 140 A HN 0.201 nan 8.150 nan 0.000 0.458 141 I N -1.971 118.605 120.570 0.009 0.000 3.445 141 I HA -0.090 4.080 4.170 0.000 0.000 0.288 141 I C 2.252 178.343 176.117 -0.043 0.000 1.198 141 I CA 0.276 61.544 61.300 -0.053 0.000 1.417 141 I CB -0.122 37.830 38.000 -0.081 0.000 1.205 141 I HN 0.284 nan 8.210 nan 0.000 0.448 142 Q N 0.956 120.750 119.800 -0.011 0.000 2.291 142 Q HA -0.115 4.225 4.340 0.000 0.000 0.206 142 Q C 1.097 177.091 176.000 -0.009 0.000 0.976 142 Q CA 1.002 56.795 55.803 -0.016 0.000 0.875 142 Q CB -0.039 28.696 28.738 -0.006 0.000 0.927 142 Q HN 0.483 nan 8.270 nan 0.000 0.450 143 N N 0.309 119.007 118.700 -0.003 0.000 2.236 143 N HA -0.020 4.720 4.740 0.000 0.000 0.196 143 N C -0.344 175.164 175.510 -0.004 0.000 1.114 143 N CA 0.208 53.258 53.050 0.000 0.000 0.859 143 N CB 0.461 38.951 38.487 0.005 0.000 0.982 143 N HN 0.165 nan 8.380 nan 0.000 0.493 144 D N 1.322 121.712 120.400 -0.017 0.000 2.339 144 D HA 0.020 4.660 4.640 0.000 0.000 0.256 144 D C -0.073 176.230 176.300 0.005 0.000 1.214 144 D CA -0.027 53.961 54.000 -0.019 0.000 0.877 144 D CB 0.979 41.750 40.800 -0.049 0.000 1.111 144 D HN 0.017 nan 8.370 nan 0.000 0.478 145 D N 1.757 122.169 120.400 0.019 0.000 2.351 145 D HA -0.101 4.539 4.640 0.000 0.000 0.216 145 D C 0.471 176.816 176.300 0.076 0.000 0.968 145 D CA 0.842 54.867 54.000 0.042 0.000 0.899 145 D CB 0.422 41.240 40.800 0.031 0.000 0.907 145 D HN 0.407 nan 8.370 nan 0.000 0.514 146 D N -0.740 119.702 120.400 0.070 0.000 2.398 146 D HA 0.172 4.812 4.640 0.000 0.000 0.210 146 D C 1.233 177.643 176.300 0.184 0.000 1.094 146 D CA 0.183 54.254 54.000 0.119 0.000 0.839 146 D CB 1.118 41.957 40.800 0.066 0.000 0.963 146 D HN 0.259 nan 8.370 nan 0.000 0.506 147 L N -0.217 121.052 121.223 0.075 0.000 3.679 147 L HA -0.015 4.325 4.340 0.000 0.000 0.342 147 L C 1.844 178.495 176.870 -0.366 0.000 1.170 147 L CA 0.177 54.919 54.840 -0.162 0.000 1.221 147 L CB 0.385 42.337 42.059 -0.178 0.000 1.654 147 L HN -0.158 nan 8.230 nan 0.000 0.628 148 S N 0.790 116.419 115.700 -0.118 0.000 2.537 148 S HA -0.164 4.306 4.470 0.000 0.000 0.240 148 S C 1.688 176.248 174.600 -0.066 0.000 0.981 148 S CA 0.687 58.828 58.200 -0.097 0.000 0.948 148 S CB -0.567 62.628 63.200 -0.008 0.000 0.759 148 S HN 0.664 nan 8.310 nan 0.000 0.531 149 W N 0.777 122.073 121.300 -0.006 0.000 2.402 149 W HA 0.145 4.806 4.660 0.000 0.000 0.286 149 W C 1.618 178.136 176.519 -0.002 0.000 1.221 149 W CA 0.044 57.387 57.345 -0.004 0.000 1.257 149 W CB -0.863 28.594 29.460 -0.005 0.000 1.120 149 W HN 0.345 nan 8.180 nan 0.000 0.551 150 I N 1.304 121.348 120.570 -0.876 0.000 3.241 150 I HA -0.170 4.000 4.170 0.000 0.000 0.280 150 I C 1.234 177.169 176.117 -0.304 0.000 1.320 150 I CA 0.732 61.544 61.300 -0.814 0.000 1.413 150 I CB -0.083 37.175 38.000 -1.237 0.000 1.060 150 I HN -0.052 nan 8.210 nan 0.000 0.500 151 C N 1.118 120.305 119.300 -0.188 0.000 2.696 151 C HA 0.373 4.833 4.460 0.000 0.000 0.264 151 C C 1.529 176.507 174.990 -0.021 0.000 1.288 151 C CA -0.354 58.610 59.018 -0.090 0.000 1.717 151 C CB -1.583 26.113 27.740 -0.073 0.000 1.893 151 C HN 0.518 nan 8.230 nan 0.000 0.577 152 A N 1.252 124.084 122.820 0.021 0.000 2.445 152 A HA 0.201 4.521 4.320 0.000 0.000 0.242 152 A C 1.057 178.665 177.584 0.041 0.000 1.075 152 A CA 0.135 52.201 52.037 0.049 0.000 0.777 152 A CB 0.267 19.321 19.000 0.090 0.000 1.013 152 A HN 0.419 nan 8.150 nan 0.000 0.493 153 D N 1.037 121.459 120.400 0.036 0.000 2.149 153 D HA -0.178 4.462 4.640 0.000 0.000 0.198 153 D C 1.175 177.502 176.300 0.044 0.000 0.990 153 D CA 2.017 56.037 54.000 0.033 0.000 0.839 153 D CB -0.241 40.575 40.800 0.027 0.000 0.948 153 D HN 0.824 nan 8.370 nan 0.000 0.460 154 D N -0.074 120.358 120.400 0.054 0.000 2.378 154 D HA -0.120 4.520 4.640 0.000 0.000 0.227 154 D C 1.300 177.649 176.300 0.081 0.000 1.012 154 D CA 0.520 54.557 54.000 0.062 0.000 0.905 154 D CB -0.237 40.598 40.800 0.058 0.000 0.895 154 D HN 0.070 nan 8.370 nan 0.000 0.532 155 Q N -0.045 119.808 119.800 0.087 0.000 2.319 155 Q HA 0.303 4.643 4.340 0.000 0.000 0.202 155 Q C 0.188 176.232 176.000 0.073 0.000 0.896 155 Q CA 0.000 55.865 55.803 0.104 0.000 0.942 155 Q CB 0.654 29.463 28.738 0.119 0.000 1.083 155 Q HN 0.416 nan 8.270 nan 0.000 0.510 156 A N 1.765 124.625 122.820 0.067 0.000 2.491 156 A HA 0.122 4.442 4.320 0.000 0.000 0.261 156 A C 0.033 177.685 177.584 0.112 0.000 1.101 156 A CA 0.001 52.081 52.037 0.072 0.000 0.772 156 A CB 0.052 19.087 19.000 0.057 0.000 1.043 156 A HN 0.342 nan 8.150 nan 0.000 0.501 157 D N 0.391 120.883 120.400 0.153 0.000 2.945 157 D HA -0.222 4.418 4.640 0.000 0.000 0.225 157 D C 1.403 177.829 176.300 0.210 0.000 1.158 157 D CA 1.386 55.564 54.000 0.297 0.000 0.805 157 D CB -0.904 40.113 40.800 0.362 0.000 1.098 157 D HN 0.947 nan 8.370 nan 0.000 0.426 158 R N -0.431 120.127 120.500 0.096 0.000 2.154 158 R HA -0.189 4.151 4.340 0.000 0.000 0.248 158 R C 1.970 178.260 176.300 -0.017 0.000 1.155 158 R CA 1.737 57.873 56.100 0.059 0.000 0.979 158 R CB -0.740 29.605 30.300 0.076 0.000 0.869 158 R HN 0.319 nan 8.270 nan 0.000 0.452 159 V N 1.114 120.930 119.914 -0.163 0.000 2.358 159 V HA -0.190 3.930 4.120 0.000 0.000 0.246 159 V C 1.820 177.730 176.094 -0.306 0.000 1.047 159 V CA 1.619 63.730 62.300 -0.314 0.000 1.035 159 V CB -0.446 31.054 31.823 -0.538 0.000 0.658 159 V HN 0.366 nan 8.190 nan 0.000 0.452 160 F N 0.462 120.421 119.950 0.014 0.000 2.451 160 F HA 0.014 4.541 4.527 0.000 0.000 0.299 160 F C 2.305 178.111 175.800 0.009 0.000 1.101 160 F CA 1.001 59.006 58.000 0.009 0.000 1.436 160 F CB -0.252 38.753 39.000 0.008 0.000 1.074 160 F HN 0.096 nan 8.300 nan 0.000 0.553 161 R N -0.123 120.461 120.500 0.140 0.000 2.468 161 R HA 0.272 4.612 4.340 0.000 0.000 0.280 161 R C 1.291 177.619 176.300 0.047 0.000 0.963 161 R CA 0.436 56.592 56.100 0.093 0.000 1.083 161 R CB 0.346 30.701 30.300 0.092 0.000 1.200 161 R HN 0.235 nan 8.270 nan 0.000 0.541 162 G N 1.433 110.245 108.800 0.020 0.000 2.179 162 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 162 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 162 G C 0.596 175.498 174.900 0.003 0.000 1.010 162 G CA 0.053 45.153 45.100 -0.000 0.000 0.736 162 G HN 0.324 nan 8.290 nan 0.000 0.513 163 L N 0.017 121.247 121.223 0.013 0.000 2.599 163 L HA 0.113 4.453 4.340 0.000 0.000 0.230 163 L C 1.902 178.788 176.870 0.026 0.000 1.141 163 L CA 0.611 55.466 54.840 0.025 0.000 0.877 163 L CB -0.401 41.689 42.059 0.052 0.000 1.009 163 L HN 0.313 nan 8.230 nan 0.000 0.447 164 T N -0.476 114.082 114.554 0.006 0.000 2.726 164 T HA 0.223 4.573 4.350 0.000 0.000 0.294 164 T C 1.375 176.078 174.700 0.004 0.000 1.013 164 T CA 0.401 62.506 62.100 0.008 0.000 0.996 164 T CB 1.688 70.537 68.868 -0.032 0.000 1.016 164 T HN 0.321 nan 8.240 nan 0.000 0.529 165 G N 0.363 109.170 108.800 0.011 0.000 2.414 165 G HA2 -0.037 3.923 3.960 0.000 0.000 0.215 165 G HA3 -0.037 3.923 3.960 0.000 0.000 0.215 165 G C 1.680 176.579 174.900 -0.002 0.000 1.188 165 G CA 0.777 45.882 45.100 0.007 0.000 0.783 165 G HN 0.785 nan 8.290 nan 0.000 0.537 166 A N 0.629 123.444 122.820 -0.009 0.000 2.121 166 A HA 0.262 4.582 4.320 0.000 0.000 0.218 166 A C 2.540 180.110 177.584 -0.024 0.000 1.154 166 A CA 1.784 53.810 52.037 -0.018 0.000 0.679 166 A CB -0.640 18.337 19.000 -0.039 0.000 0.795 166 A HN 0.475 nan 8.150 nan 0.000 0.458 167 G N -0.335 108.449 108.800 -0.026 0.000 2.394 167 G HA2 -0.167 3.793 3.960 0.000 0.000 0.214 167 G HA3 -0.167 3.793 3.960 0.000 0.000 0.214 167 G C 1.748 176.640 174.900 -0.012 0.000 1.176 167 G CA 0.690 45.776 45.100 -0.023 0.000 0.786 167 G HN 0.533 nan 8.290 nan 0.000 0.533 168 R N -0.056 120.438 120.500 -0.010 0.000 2.115 168 R HA 0.075 4.415 4.340 0.000 0.000 0.230 168 R C 2.782 179.078 176.300 -0.006 0.000 1.111 168 R CA 0.819 56.915 56.100 -0.008 0.000 0.976 168 R CB -0.139 30.154 30.300 -0.011 0.000 0.870 168 R HN 0.267 nan 8.270 nan 0.000 0.445 169 R N -0.158 120.339 120.500 -0.005 0.000 2.090 169 R HA -0.049 4.292 4.340 0.000 0.000 0.228 169 R C 1.882 178.181 176.300 -0.001 0.000 1.110 169 R CA 1.337 57.436 56.100 -0.002 0.000 0.973 169 R CB -0.302 30.000 30.300 0.003 0.000 0.869 169 R HN 0.152 nan 8.270 nan 0.000 0.440 170 N N 1.116 119.813 118.700 -0.005 0.000 2.396 170 N HA -0.098 4.643 4.740 0.000 0.000 0.180 170 N C 1.120 176.628 175.510 -0.003 0.000 1.028 170 N CA 0.850 53.896 53.050 -0.005 0.000 0.893 170 N CB 0.197 38.676 38.487 -0.012 0.000 0.967 170 N HN 0.048 nan 8.380 nan 0.000 0.440 171 R N -0.632 119.867 120.500 -0.003 0.000 2.320 171 R HA 0.166 4.506 4.340 0.000 0.000 0.211 171 R C 0.608 176.908 176.300 -0.000 0.000 0.931 171 R CA 0.521 56.620 56.100 -0.001 0.000 1.071 171 R CB -0.055 30.245 30.300 -0.000 0.000 1.025 171 R HN 0.263 nan 8.270 nan 0.000 0.495 172 G N 1.418 110.218 108.800 -0.000 0.000 2.249 172 G HA2 -0.261 3.699 3.960 0.000 0.000 0.273 172 G HA3 -0.261 3.699 3.960 0.000 0.000 0.273 172 G C 0.453 175.353 174.900 -0.001 0.000 1.036 172 G CA -0.018 45.082 45.100 0.000 0.000 0.824 172 G HN 0.353 nan 8.290 nan 0.000 0.504 173 L N 0.048 121.270 121.223 -0.003 0.000 2.592 173 L HA 0.109 4.449 4.340 0.000 0.000 0.227 173 L C 2.569 179.435 176.870 -0.006 0.000 1.127 173 L CA 0.621 55.458 54.840 -0.005 0.000 0.884 173 L CB -0.073 41.982 42.059 -0.007 0.000 1.065 173 L HN 0.317 nan 8.230 nan 0.000 0.457 174 S N 0.374 116.071 115.700 -0.004 0.000 2.354 174 S HA -0.105 4.365 4.470 0.000 0.000 0.219 174 S C 1.302 175.899 174.600 -0.005 0.000 1.035 174 S CA 1.145 59.342 58.200 -0.004 0.000 1.037 174 S CB -0.476 62.724 63.200 -0.000 0.000 0.956 174 S HN 0.534 nan 8.310 nan 0.000 0.428 175 G N 0.762 109.560 108.800 -0.003 0.000 2.398 175 G HA2 0.214 4.174 3.960 0.000 0.000 0.246 175 G HA3 0.214 4.174 3.960 0.000 0.000 0.246 175 G C 0.296 175.193 174.900 -0.005 0.000 1.289 175 G CA -0.384 44.714 45.100 -0.003 0.000 0.869 175 G HN 0.366 nan 8.290 nan 0.000 0.543 176 K N 1.773 122.170 120.400 -0.006 0.000 2.379 176 K HA 0.121 4.441 4.320 0.000 0.000 0.194 176 K C 1.614 178.211 176.600 -0.006 0.000 1.031 176 K CA 0.511 56.794 56.287 -0.007 0.000 1.037 176 K CB 0.765 33.260 32.500 -0.009 0.000 0.824 176 K HN 0.533 nan 8.250 nan 0.000 0.516 177 G N 1.120 109.918 108.800 -0.004 0.000 3.407 177 G HA2 0.088 4.048 3.960 0.000 0.000 0.187 177 G HA3 0.088 4.048 3.960 0.000 0.000 0.187 177 G C -0.935 173.964 174.900 -0.002 0.000 1.262 177 G CA -0.484 44.614 45.100 -0.003 0.000 0.808 177 G HN -0.052 nan 8.290 nan 0.000 0.687 178 K N 0.668 121.067 120.400 -0.001 0.000 2.550 178 K HA 0.253 4.573 4.320 0.000 0.000 0.280 178 K C 1.135 177.735 176.600 -0.000 0.000 0.987 178 K CA 1.343 57.630 56.287 -0.001 0.000 1.048 178 K CB -0.045 32.455 32.500 -0.000 0.000 0.879 178 K HN 1.262 nan 8.250 nan 0.000 0.491 179 G N 1.858 110.658 108.800 0.000 0.000 2.217 179 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 179 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 179 G C 0.260 175.160 174.900 0.000 0.000 0.990 179 G CA 0.510 45.610 45.100 0.001 0.000 0.627 179 G HN 0.816 nan 8.290 nan 0.000 0.522 180 S N -0.188 115.512 115.700 -0.001 0.000 2.526 180 S HA 0.536 5.006 4.470 0.000 0.000 0.245 180 S C 0.998 175.597 174.600 -0.001 0.000 1.103 180 S CA 0.627 58.827 58.200 -0.001 0.000 1.095 180 S CB 0.824 64.023 63.200 -0.002 0.000 0.826 180 S HN 0.311 nan 8.310 nan 0.000 0.468 181 E N 1.962 122.162 120.200 -0.001 0.000 2.112 181 E HA 0.083 4.433 4.350 0.000 0.000 0.190 181 E C 1.544 178.144 176.600 -0.000 0.000 0.979 181 E CA 0.768 57.168 56.400 -0.001 0.000 0.814 181 E CB 0.053 29.753 29.700 -0.000 0.000 0.762 181 E HN 0.326 nan 8.360 nan 0.000 0.460 182 K N -0.012 120.388 120.400 0.000 0.000 2.374 182 K HA 0.132 4.452 4.320 0.000 0.000 0.196 182 K C 1.662 178.262 176.600 0.001 0.000 1.023 182 K CA 0.970 57.258 56.287 0.001 0.000 1.103 182 K CB 0.566 33.066 32.500 0.001 0.000 0.848 182 K HN 0.294 nan 8.250 nan 0.000 0.528 183 T N -2.162 112.392 114.554 0.000 0.000 3.046 183 T HA 0.098 4.448 4.350 0.000 0.000 0.242 183 T C 1.130 175.830 174.700 -0.000 0.000 1.018 183 T CA -0.154 61.946 62.100 0.000 0.000 1.131 183 T CB 0.359 69.227 68.868 -0.000 0.000 0.904 183 T HN 0.008 nan 8.240 nan 0.000 0.459 184 R N 2.301 122.800 120.500 -0.002 0.000 2.486 184 R HA 0.385 4.725 4.340 0.000 0.000 0.286 184 R C -1.800 174.499 176.300 -0.002 0.000 0.999 184 R CA -1.990 54.108 56.100 -0.002 0.000 0.993 184 R CB 1.271 31.568 30.300 -0.004 0.000 1.084 184 R HN 0.078 nan 8.270 nan 0.000 0.487 185 P HA 0.018 nan 4.420 nan 0.000 0.240 185 P C -0.678 176.622 177.300 0.000 0.000 1.190 185 P CA 0.461 63.560 63.100 -0.002 0.000 0.781 185 P CB 0.493 32.192 31.700 -0.002 0.000 0.931 186 S N -1.838 113.863 115.700 0.002 0.000 2.565 186 S HA 0.332 4.802 4.470 0.000 0.000 0.269 186 S C 0.529 175.132 174.600 0.004 0.000 1.153 186 S CA -0.819 57.383 58.200 0.004 0.000 0.835 186 S CB 0.695 63.898 63.200 0.006 0.000 1.122 186 S HN -0.148 nan 8.310 nan 0.000 0.462 187 L N 1.042 122.268 121.223 0.005 0.000 2.093 187 L HA 0.107 4.447 4.340 0.000 0.000 0.208 187 L C 2.937 179.810 176.870 0.005 0.000 1.085 187 L CA 1.160 56.003 54.840 0.005 0.000 0.755 187 L CB -0.380 41.683 42.059 0.006 0.000 0.904 187 L HN 0.819 nan 8.230 nan 0.000 0.435 188 R N 0.162 120.666 120.500 0.007 0.000 2.092 188 R HA -0.156 4.184 4.340 0.000 0.000 0.231 188 R C 2.631 178.934 176.300 0.005 0.000 1.119 188 R CA 1.598 57.702 56.100 0.007 0.000 0.970 188 R CB -0.098 30.207 30.300 0.009 0.000 0.864 188 R HN 0.437 nan 8.270 nan 0.000 0.440 189 S N 0.449 116.152 115.700 0.005 0.000 2.399 189 S HA -0.072 4.398 4.470 0.000 0.000 0.231 189 S C 1.205 175.807 174.600 0.003 0.000 1.022 189 S CA 1.002 59.204 58.200 0.004 0.000 0.983 189 S CB -0.240 62.962 63.200 0.003 0.000 0.803 189 S HN 0.328 nan 8.310 nan 0.000 0.480 190 N N 1.836 120.538 118.700 0.003 0.000 2.416 190 N HA 0.181 4.921 4.740 0.000 0.000 0.215 190 N C 1.159 176.670 175.510 0.002 0.000 1.208 190 N CA 0.721 53.772 53.050 0.002 0.000 0.834 190 N CB -0.124 38.364 38.487 0.002 0.000 1.072 190 N HN 0.729 nan 8.380 nan 0.000 0.472 191 G N 0.437 109.239 108.800 0.002 0.000 2.166 191 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 191 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 191 G C 0.751 175.653 174.900 0.002 0.000 0.986 191 G CA 0.634 45.735 45.100 0.002 0.000 0.683 191 G HN 0.757 nan 8.290 nan 0.000 0.527 192 G N -0.938 107.864 108.800 0.003 0.000 2.256 192 G HA2 -0.198 3.762 3.960 0.000 0.000 0.272 192 G HA3 -0.198 3.762 3.960 0.000 0.000 0.272 192 G C 0.495 175.397 174.900 0.003 0.000 1.076 192 G CA 1.130 46.233 45.100 0.003 0.000 0.882 192 G HN 1.054 nan 8.290 nan 0.000 0.497 193 K N -0.263 120.138 120.400 0.002 0.000 2.387 193 K HA 0.319 4.639 4.320 0.000 0.000 0.203 193 K C 1.773 178.374 176.600 0.002 0.000 1.030 193 K CA 0.061 56.349 56.287 0.002 0.000 1.099 193 K CB 0.937 33.437 32.500 0.001 0.000 0.863 193 K HN 0.456 nan 8.250 nan 0.000 0.529 194 G N 0.000 108.801 108.800 0.002 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.101 45.100 0.002 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925