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 2isc_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATPHNSAQVG DFAETVLMCG DPLRAKLIAE TYLENPKLVN NVRGIQGYTG DATA SEQUENCE TYKGKPISVM GHGMGLPSIC IYAEELYSTY KVKTIIRVGT CGAIDMDIHT DATA SEQUENCE RDIVIFTSAG TNSKINRIRF MDHDYPATAS FDVVCALVDA AKELNIPAKV DATA SEQUENCE GKGFSTDLFY NPQTELAQLM NKFHFLAVEM ESAGLFPIAD LYGARAGCIC DATA SEQUENCE TVSDHILHHX XXXAEERQNS FQNMMKIALE AAIKLHH 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 0.000 177.625 177.584 0.069 0.000 1.274 1 A CA 0.000 52.083 52.037 0.076 0.000 0.836 1 A CB 0.000 19.035 19.000 0.059 0.000 0.831 2 T N -3.517 111.113 114.554 0.127 0.000 2.887 2 T HA 0.660 5.010 4.350 -0.001 0.000 0.292 2 T C -2.767 171.934 174.700 0.002 0.000 1.087 2 T CA -1.271 60.880 62.100 0.085 0.000 1.009 2 T CB 1.865 70.842 68.868 0.182 0.000 1.203 2 T HN -0.151 nan 8.240 nan 0.000 0.518 3 P HA 0.183 nan 4.420 nan 0.000 0.242 3 P C 0.195 177.195 177.300 -0.500 0.000 1.197 3 P CA 0.657 63.551 63.100 -0.342 0.000 0.765 3 P CB -0.202 31.216 31.700 -0.470 0.000 0.936 4 H N -2.736 116.380 119.070 0.078 0.000 3.058 4 H HA 0.328 4.883 4.556 -0.001 0.000 0.266 4 H C 0.084 175.533 175.328 0.201 0.000 1.135 4 H CA -0.263 55.861 56.048 0.127 0.000 1.174 4 H CB 0.351 30.137 29.762 0.041 0.000 1.581 4 H HN 0.035 nan 8.280 nan 0.000 0.553 5 N N 0.135 118.967 118.700 0.220 0.000 2.697 5 N HA 0.027 4.766 4.740 -0.001 0.000 0.271 5 N C 0.146 175.780 175.510 0.207 0.000 1.149 5 N CA 0.043 53.226 53.050 0.222 0.000 0.939 5 N CB 1.003 39.648 38.487 0.264 0.000 1.534 5 N HN 0.114 nan 8.380 nan 0.000 0.556 6 S N 1.540 117.323 115.700 0.138 0.000 2.527 6 S HA 0.205 4.675 4.470 -0.001 0.000 0.222 6 S C 0.961 175.642 174.600 0.135 0.000 0.985 6 S CA -0.061 58.202 58.200 0.105 0.000 0.921 6 S CB 0.164 63.390 63.200 0.044 0.000 0.772 6 S HN 0.582 nan 8.310 nan 0.000 0.529 7 A N 1.913 124.847 122.820 0.191 0.000 2.346 7 A HA 0.499 4.819 4.320 -0.001 0.000 0.252 7 A C 0.359 178.195 177.584 0.421 0.000 1.089 7 A CA -0.599 51.568 52.037 0.216 0.000 0.797 7 A CB 0.160 19.225 19.000 0.108 0.000 1.047 7 A HN 0.712 nan 8.150 nan 0.000 0.494 8 Q N -0.073 119.918 119.800 0.318 0.000 2.297 8 Q HA 0.641 4.981 4.340 -0.001 0.000 0.269 8 Q C -1.016 175.168 176.000 0.306 0.000 1.051 8 Q CA -1.018 54.930 55.803 0.242 0.000 0.869 8 Q CB 1.187 29.989 28.738 0.108 0.000 1.346 8 Q HN 0.393 nan 8.270 nan 0.000 0.457 9 V N 1.539 121.528 119.914 0.125 0.000 2.644 9 V HA 0.197 4.317 4.120 -0.001 0.000 0.305 9 V C 1.413 177.610 176.094 0.171 0.000 1.053 9 V CA 1.779 64.161 62.300 0.136 0.000 1.186 9 V CB -0.109 31.716 31.823 0.003 0.000 0.895 9 V HN 1.135 nan 8.190 nan 0.000 0.490 10 G N 3.441 112.374 108.800 0.221 0.000 2.258 10 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.233 10 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.233 10 G C 0.566 175.538 174.900 0.120 0.000 1.006 10 G CA 0.299 45.489 45.100 0.150 0.000 0.620 10 G HN 0.664 nan 8.290 nan 0.000 0.511 11 D N 0.115 120.586 120.400 0.119 0.000 2.263 11 D HA 0.102 4.741 4.640 -0.001 0.000 0.208 11 D C 0.724 176.878 176.300 -0.243 0.000 0.971 11 D CA 0.695 54.649 54.000 -0.077 0.000 0.867 11 D CB -0.073 40.636 40.800 -0.151 0.000 0.929 11 D HN 0.412 nan 8.370 nan 0.000 0.492 12 F N 0.221 120.183 119.950 0.021 0.000 2.421 12 F HA 0.500 5.026 4.527 -0.000 0.000 0.337 12 F C 0.903 176.715 175.800 0.020 0.000 1.105 12 F CA -1.213 56.776 58.000 -0.019 0.000 1.049 12 F CB 1.091 40.046 39.000 -0.076 0.000 1.139 12 F HN -0.243 nan 8.300 nan 0.000 0.479 13 A N 2.323 125.250 122.820 0.178 0.000 2.346 13 A HA 0.122 4.441 4.320 -0.001 0.000 0.255 13 A C 1.345 179.010 177.584 0.134 0.000 1.113 13 A CA -0.156 51.946 52.037 0.109 0.000 0.798 13 A CB 0.164 19.187 19.000 0.040 0.000 1.073 13 A HN 0.930 nan 8.150 nan 0.000 0.502 14 E N -0.940 119.325 120.200 0.107 0.000 2.204 14 E HA -0.051 4.299 4.350 -0.001 0.000 0.194 14 E C -0.211 176.462 176.600 0.123 0.000 0.989 14 E CA 1.106 57.590 56.400 0.140 0.000 0.824 14 E CB 0.051 29.868 29.700 0.195 0.000 0.756 14 E HN 0.648 nan 8.360 nan 0.000 0.477 15 T N 0.792 115.393 114.554 0.079 0.000 2.779 15 T HA 0.397 4.746 4.350 -0.001 0.000 0.280 15 T C -0.594 174.132 174.700 0.043 0.000 0.987 15 T CA -0.485 61.652 62.100 0.063 0.000 0.966 15 T CB 2.221 71.114 68.868 0.041 0.000 0.933 15 T HN -0.258 nan 8.240 nan 0.000 0.442 16 V N 5.214 125.145 119.914 0.029 0.000 2.409 16 V HA 0.381 4.500 4.120 -0.001 0.000 0.290 16 V C -0.110 175.981 176.094 -0.005 0.000 1.017 16 V CA -0.887 61.420 62.300 0.012 0.000 0.841 16 V CB 1.276 33.072 31.823 -0.045 0.000 1.003 16 V HN 0.765 nan 8.190 nan 0.000 0.426 17 L N 5.776 126.994 121.223 -0.008 0.000 2.371 17 L HA 0.582 4.922 4.340 -0.001 0.000 0.272 17 L C -0.081 176.785 176.870 -0.006 0.000 1.124 17 L CA 0.140 54.968 54.840 -0.019 0.000 0.816 17 L CB 0.757 42.780 42.059 -0.060 0.000 1.129 17 L HN 0.489 nan 8.230 nan 0.000 0.448 18 M N 3.506 123.118 119.600 0.020 0.000 2.386 18 M HA 0.495 4.975 4.480 -0.001 0.000 0.293 18 M C -0.812 175.508 176.300 0.032 0.000 1.120 18 M CA -0.527 54.798 55.300 0.040 0.000 0.909 18 M CB 2.383 35.070 32.600 0.145 0.000 1.661 18 M HN 0.801 nan 8.290 nan 0.000 0.452 19 C N -1.052 118.139 119.300 -0.180 0.000 3.108 19 C HA 0.915 5.375 4.460 -0.001 0.000 0.321 19 C C 1.262 175.716 174.990 -0.893 0.000 1.357 19 C CA -0.221 58.610 59.018 -0.311 0.000 1.562 19 C CB 0.843 28.505 27.740 -0.130 0.000 2.003 19 C HN 1.050 nan 8.230 nan 0.000 0.460 20 G N -0.563 107.879 108.800 -0.596 0.000 2.396 20 G HA2 0.066 4.025 3.960 -0.001 0.000 0.214 20 G HA3 0.066 4.025 3.960 -0.001 0.000 0.214 20 G C 0.217 174.952 174.900 -0.274 0.000 1.166 20 G CA 1.036 45.863 45.100 -0.456 0.000 0.793 20 G HN 0.868 nan 8.290 nan 0.000 0.533 21 D N 0.744 121.023 120.400 -0.201 0.000 2.339 21 D HA 0.247 4.886 4.640 -0.001 0.000 0.241 21 D C -1.174 175.047 176.300 -0.131 0.000 1.183 21 D CA -2.542 51.374 54.000 -0.140 0.000 0.859 21 D CB 1.859 42.586 40.800 -0.122 0.000 1.067 21 D HN 0.050 nan 8.370 nan 0.000 0.484 22 P HA -0.080 nan 4.420 nan 0.000 0.226 22 P C 1.540 178.815 177.300 -0.041 0.000 1.153 22 P CA 0.566 63.620 63.100 -0.076 0.000 0.777 22 P CB 0.403 32.068 31.700 -0.058 0.000 0.794 23 L N -0.702 120.488 121.223 -0.054 0.000 2.109 23 L HA -0.004 4.335 4.340 -0.001 0.000 0.207 23 L C 2.979 179.807 176.870 -0.070 0.000 1.086 23 L CA 1.104 55.913 54.840 -0.052 0.000 0.760 23 L CB -0.721 41.304 42.059 -0.058 0.000 0.910 23 L HN -0.084 nan 8.230 nan 0.000 0.437 24 R N 0.539 120.982 120.500 -0.094 0.000 2.096 24 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 24 R C 2.367 178.648 176.300 -0.032 0.000 1.127 24 R CA 1.333 57.372 56.100 -0.102 0.000 0.968 24 R CB -0.252 29.963 30.300 -0.142 0.000 0.861 24 R HN 0.329 nan 8.270 nan 0.000 0.440 25 A N 1.305 124.100 122.820 -0.042 0.000 1.859 25 A HA -0.288 4.032 4.320 -0.001 0.000 0.217 25 A C 2.064 179.618 177.584 -0.051 0.000 1.198 25 A CA 1.983 54.010 52.037 -0.018 0.000 0.629 25 A CB -0.753 18.244 19.000 -0.006 0.000 0.830 25 A HN 0.441 nan 8.150 nan 0.000 0.446 26 K N -0.871 119.492 120.400 -0.061 0.000 2.044 26 K HA -0.212 4.108 4.320 -0.001 0.000 0.210 26 K C 1.905 178.375 176.600 -0.217 0.000 1.049 26 K CA 1.900 58.072 56.287 -0.193 0.000 0.927 26 K CB -0.349 32.124 32.500 -0.045 0.000 0.713 26 K HN 0.336 nan 8.250 nan 0.000 0.443 27 L N 1.383 122.555 121.223 -0.084 0.000 2.083 27 L HA -0.076 4.264 4.340 -0.001 0.000 0.209 27 L C 1.939 178.849 176.870 0.067 0.000 1.083 27 L CA 1.467 56.295 54.840 -0.019 0.000 0.752 27 L CB -0.256 41.807 42.059 0.006 0.000 0.899 27 L HN 0.276 nan 8.230 nan 0.000 0.433 28 I N -0.556 120.087 120.570 0.121 0.000 2.252 28 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 28 I C 2.591 178.783 176.117 0.125 0.000 1.102 28 I CA 1.116 62.566 61.300 0.250 0.000 1.385 28 I CB -0.608 37.480 38.000 0.147 0.000 1.064 28 I HN 0.336 nan 8.210 nan 0.000 0.414 29 A N 0.502 123.263 122.820 -0.099 0.000 1.865 29 A HA -0.268 4.052 4.320 -0.001 0.000 0.217 29 A C 2.211 179.696 177.584 -0.166 0.000 1.191 29 A CA 1.981 53.888 52.037 -0.216 0.000 0.623 29 A CB -0.712 17.854 19.000 -0.724 0.000 0.826 29 A HN 0.439 nan 8.150 nan 0.000 0.444 30 E N -1.227 118.847 120.200 -0.209 0.000 2.153 30 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 30 E C 1.863 178.403 176.600 -0.100 0.000 0.988 30 E CA 1.591 57.907 56.400 -0.139 0.000 0.811 30 E CB -0.111 29.509 29.700 -0.133 0.000 0.746 30 E HN 0.650 nan 8.360 nan 0.000 0.466 31 T N -1.111 113.384 114.554 -0.098 0.000 3.031 31 T HA 0.021 4.371 4.350 -0.001 0.000 0.254 31 T C 0.880 175.351 174.700 -0.381 0.000 1.060 31 T CA 0.613 62.551 62.100 -0.271 0.000 1.135 31 T CB 0.069 68.695 68.868 -0.403 0.000 0.896 31 T HN 0.193 nan 8.240 nan 0.000 0.472 32 Y N 0.134 120.438 120.300 0.008 0.000 2.430 32 Y HA 0.475 5.025 4.550 -0.001 0.000 0.254 32 Y C 0.593 176.576 175.900 0.139 0.000 1.088 32 Y CA -0.475 57.666 58.100 0.068 0.000 1.267 32 Y CB 0.571 39.029 38.460 -0.003 0.000 1.204 32 Y HN 0.010 nan 8.280 nan 0.000 0.515 33 L N 1.848 123.181 121.223 0.184 0.000 2.344 33 L HA 0.358 4.698 4.340 -0.001 0.000 0.272 33 L C -0.092 176.822 176.870 0.073 0.000 1.035 33 L CA -0.983 53.943 54.840 0.144 0.000 0.807 33 L CB 1.287 43.403 42.059 0.096 0.000 1.237 33 L HN 0.121 nan 8.230 nan 0.000 0.442 34 E N 0.786 121.021 120.200 0.059 0.000 2.216 34 E HA 0.219 4.568 4.350 -0.001 0.000 0.279 34 E C -0.822 175.791 176.600 0.023 0.000 0.997 34 E CA -0.757 55.656 56.400 0.022 0.000 0.817 34 E CB 0.747 30.448 29.700 0.001 0.000 1.096 34 E HN 0.642 nan 8.360 nan 0.000 0.393 35 N N 1.401 120.110 118.700 0.015 0.000 2.650 35 N HA -0.151 4.589 4.740 -0.001 0.000 0.272 35 N C -2.474 173.058 175.510 0.036 0.000 1.058 35 N CA 0.242 53.303 53.050 0.019 0.000 0.765 35 N CB -1.068 37.426 38.487 0.010 0.000 0.902 35 N HN 0.508 nan 8.380 nan 0.000 0.551 36 P HA 0.090 nan 4.420 nan 0.000 0.280 36 P C -0.449 176.942 177.300 0.151 0.000 1.300 36 P CA 0.060 63.228 63.100 0.114 0.000 0.785 36 P CB 0.837 32.594 31.700 0.095 0.000 0.874 37 K N 3.060 123.510 120.400 0.084 0.000 2.144 37 K HA 0.312 4.631 4.320 -0.001 0.000 0.270 37 K C 0.144 176.693 176.600 -0.085 0.000 1.005 37 K CA -1.131 55.160 56.287 0.007 0.000 0.932 37 K CB 0.760 33.224 32.500 -0.059 0.000 1.021 37 K HN 0.394 nan 8.250 nan 0.000 0.462 38 L N 2.950 124.024 121.223 -0.247 0.000 2.281 38 L HA 0.067 4.407 4.340 -0.001 0.000 0.285 38 L C 0.616 177.238 176.870 -0.412 0.000 1.074 38 L CA 0.068 54.536 54.840 -0.621 0.000 0.817 38 L CB 0.970 42.701 42.059 -0.547 0.000 1.168 38 L HN 0.532 nan 8.230 nan 0.000 0.434 39 V N 1.320 120.952 119.914 -0.470 0.000 3.570 39 V HA 0.473 4.592 4.120 -0.001 0.000 0.257 39 V C 0.249 176.163 176.094 -0.300 0.000 1.272 39 V CA 0.366 62.423 62.300 -0.405 0.000 1.079 39 V CB -0.243 31.201 31.823 -0.632 0.000 0.829 39 V HN 0.843 nan 8.190 nan 0.000 0.454 40 N N 0.891 119.435 118.700 -0.260 0.000 2.503 40 N HA 0.302 5.042 4.740 -0.001 0.000 0.287 40 N C -1.075 174.366 175.510 -0.115 0.000 1.096 40 N CA -0.189 52.796 53.050 -0.108 0.000 0.936 40 N CB 1.480 39.986 38.487 0.032 0.000 1.570 40 N HN 0.182 nan 8.380 nan 0.000 0.504 41 N N 3.036 121.689 118.700 -0.079 0.000 2.365 41 N HA 0.122 4.862 4.740 -0.001 0.000 0.257 41 N C -0.872 174.634 175.510 -0.007 0.000 1.287 41 N CA -0.155 52.862 53.050 -0.055 0.000 0.882 41 N CB 0.839 39.283 38.487 -0.072 0.000 1.250 41 N HN 0.209 nan 8.380 nan 0.000 0.507 42 V N 1.905 121.832 119.914 0.023 0.000 2.617 42 V HA -0.011 4.109 4.120 -0.001 0.000 0.304 42 V C 1.094 177.237 176.094 0.081 0.000 1.040 42 V CA 0.582 62.915 62.300 0.055 0.000 1.149 42 V CB 0.355 32.229 31.823 0.084 0.000 0.914 42 V HN 0.538 nan 8.190 nan 0.000 0.487 43 R N 2.935 123.478 120.500 0.070 0.000 3.953 43 R HA -0.223 4.116 4.340 -0.001 0.000 0.340 43 R C 1.199 177.532 176.300 0.055 0.000 1.195 43 R CA 0.720 56.868 56.100 0.079 0.000 0.929 43 R CB -1.905 28.478 30.300 0.138 0.000 1.402 43 R HN 1.546 nan 8.270 nan 0.000 0.540 44 G N -0.150 108.668 108.800 0.030 0.000 2.136 44 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.242 44 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.242 44 G C 0.537 175.438 174.900 0.001 0.000 0.989 44 G CA 0.159 45.267 45.100 0.013 0.000 0.682 44 G HN 0.292 nan 8.290 nan 0.000 0.522 45 I N 0.409 120.972 120.570 -0.010 0.000 3.001 45 I HA 0.116 4.285 4.170 -0.001 0.000 0.268 45 I C 1.357 177.432 176.117 -0.069 0.000 1.267 45 I CA 0.995 62.252 61.300 -0.071 0.000 1.472 45 I CB -0.292 37.626 38.000 -0.138 0.000 1.089 45 I HN 0.416 nan 8.210 nan 0.000 0.468 46 Q N 0.658 120.443 119.800 -0.025 0.000 2.457 46 Q HA -0.150 4.190 4.340 -0.001 0.000 0.333 46 Q C 0.335 176.379 176.000 0.074 0.000 1.448 46 Q CA 0.923 56.761 55.803 0.058 0.000 0.891 46 Q CB -2.390 26.467 28.738 0.198 0.000 1.142 46 Q HN 0.557 nan 8.270 nan 0.000 0.375 47 G N 1.117 109.861 108.800 -0.092 0.000 2.327 47 G HA2 0.464 4.423 3.960 -0.001 0.000 0.302 47 G HA3 0.464 4.423 3.960 -0.001 0.000 0.302 47 G C -0.752 173.998 174.900 -0.251 0.000 1.113 47 G CA -0.242 44.845 45.100 -0.021 0.000 0.921 47 G HN 0.185 nan 8.290 nan 0.000 0.425 48 Y N 0.686 120.945 120.300 -0.069 0.000 2.468 48 Y HA 0.606 5.156 4.550 -0.001 0.000 0.342 48 Y C 0.659 176.484 175.900 -0.124 0.000 1.021 48 Y CA -0.579 57.459 58.100 -0.103 0.000 1.079 48 Y CB 2.870 41.301 38.460 -0.048 0.000 1.226 48 Y HN 0.414 nan 8.280 nan 0.000 0.460 49 T N 1.570 116.120 114.554 -0.006 0.000 2.881 49 T HA 0.725 5.075 4.350 -0.001 0.000 0.290 49 T C -0.024 174.687 174.700 0.019 0.000 1.000 49 T CA -0.649 61.429 62.100 -0.036 0.000 0.978 49 T CB 1.582 70.355 68.868 -0.159 0.000 0.997 49 T HN 0.956 nan 8.240 nan 0.000 0.443 50 G N 1.391 110.211 108.800 0.033 0.000 2.896 50 G HA2 0.815 4.774 3.960 -0.001 0.000 0.247 50 G HA3 0.815 4.774 3.960 -0.001 0.000 0.247 50 G C -0.874 174.047 174.900 0.035 0.000 1.187 50 G CA -0.289 44.834 45.100 0.039 0.000 0.837 50 G HN 0.941 nan 8.290 nan 0.000 0.559 51 T N -3.116 111.470 114.554 0.053 0.000 2.868 51 T HA 0.638 4.988 4.350 -0.001 0.000 0.306 51 T C -1.896 172.881 174.700 0.129 0.000 1.224 51 T CA -0.598 61.538 62.100 0.060 0.000 1.012 51 T CB 2.207 71.089 68.868 0.022 0.000 1.221 51 T HN 1.192 nan 8.240 nan 0.000 0.499 52 Y N 1.166 121.456 120.300 -0.016 0.000 2.354 52 Y HA 0.488 5.037 4.550 -0.000 0.000 0.330 52 Y C 0.278 176.173 175.900 -0.010 0.000 1.011 52 Y CA -0.811 57.288 58.100 -0.002 0.000 1.099 52 Y CB 1.400 39.862 38.460 0.004 0.000 1.179 52 Y HN 0.986 nan 8.280 nan 0.000 0.442 53 K N 4.859 124.989 120.400 -0.449 0.000 3.012 53 K HA -0.283 4.037 4.320 -0.001 0.000 0.259 53 K C 0.949 177.477 176.600 -0.122 0.000 0.989 53 K CA 1.195 57.286 56.287 -0.325 0.000 0.728 53 K CB -1.509 30.752 32.500 -0.399 0.000 1.260 53 K HN 1.344 nan 8.250 nan 0.000 0.480 54 G N -0.573 108.184 108.800 -0.072 0.000 2.490 54 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.214 54 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.214 54 G C -0.120 174.778 174.900 -0.004 0.000 1.151 54 G CA 0.222 45.304 45.100 -0.030 0.000 0.684 54 G HN 0.191 nan 8.290 nan 0.000 0.518 55 K N 2.048 122.452 120.400 0.007 0.000 2.202 55 K HA 0.476 4.795 4.320 -0.001 0.000 0.264 55 K C -2.756 173.795 176.600 -0.082 0.000 1.010 55 K CA -1.614 54.655 56.287 -0.030 0.000 0.940 55 K CB 1.128 33.628 32.500 -0.001 0.000 0.983 55 K HN 0.194 nan 8.250 nan 0.000 0.475 56 P HA 0.285 nan 4.420 nan 0.000 0.276 56 P C -0.731 176.500 177.300 -0.115 0.000 1.230 56 P CA -0.253 62.778 63.100 -0.116 0.000 0.776 56 P CB 0.489 32.132 31.700 -0.096 0.000 0.888 57 I N 1.743 122.296 120.570 -0.029 0.000 2.686 57 I HA 0.365 4.535 4.170 -0.001 0.000 0.295 57 I C -0.338 175.796 176.117 0.028 0.000 1.114 57 I CA -0.038 61.258 61.300 -0.007 0.000 1.038 57 I CB 2.278 40.278 38.000 0.000 0.000 1.238 57 I HN 0.177 nan 8.210 nan 0.000 0.420 58 S N 3.188 118.920 115.700 0.054 0.000 2.600 58 S HA 0.836 5.306 4.470 -0.001 0.000 0.300 58 S C -1.418 173.238 174.600 0.094 0.000 1.087 58 S CA -0.655 57.607 58.200 0.103 0.000 0.965 58 S CB 2.409 65.749 63.200 0.233 0.000 1.089 58 S HN 0.412 nan 8.310 nan 0.000 0.496 59 V N 3.331 123.320 119.914 0.124 0.000 2.808 59 V HA 0.770 4.890 4.120 -0.001 0.000 0.308 59 V C -1.244 174.926 176.094 0.128 0.000 1.099 59 V CA -0.433 61.921 62.300 0.090 0.000 0.920 59 V CB 1.803 33.655 31.823 0.049 0.000 1.014 59 V HN 0.956 nan 8.190 nan 0.000 0.425 60 M N 4.365 123.992 119.600 0.046 0.000 2.520 60 M HA 0.730 5.210 4.480 -0.001 0.000 0.280 60 M C 0.057 176.280 176.300 -0.128 0.000 1.232 60 M CA -0.241 55.051 55.300 -0.014 0.000 0.892 60 M CB 2.250 34.821 32.600 -0.048 0.000 1.728 60 M HN 0.822 nan 8.290 nan 0.000 0.475 61 G N 0.292 108.978 108.800 -0.189 0.000 2.606 61 G HA2 0.338 4.298 3.960 -0.001 0.000 0.252 61 G HA3 0.338 4.298 3.960 -0.001 0.000 0.252 61 G C -0.354 174.309 174.900 -0.395 0.000 1.206 61 G CA 0.002 44.925 45.100 -0.295 0.000 0.861 61 G HN 1.009 nan 8.290 nan 0.000 0.561 62 H N -1.602 117.350 119.070 -0.197 0.000 3.230 62 H HA 0.450 5.005 4.556 -0.001 0.000 0.259 62 H C 0.982 176.377 175.328 0.111 0.000 1.195 62 H CA -0.239 55.749 56.048 -0.101 0.000 1.112 62 H CB -0.391 29.365 29.762 -0.010 0.000 1.638 62 H HN 1.296 nan 8.280 nan 0.000 0.624 63 G N 1.162 110.039 108.800 0.128 0.000 2.894 63 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.247 63 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.247 63 G C -0.281 174.753 174.900 0.222 0.000 1.442 63 G CA -0.119 45.075 45.100 0.156 0.000 0.897 63 G HN 0.426 nan 8.290 nan 0.000 0.550 64 M N 1.046 120.710 119.600 0.106 0.000 2.209 64 M HA 0.570 5.049 4.480 -0.001 0.000 0.355 64 M C 0.711 177.037 176.300 0.042 0.000 1.171 64 M CA 0.569 55.916 55.300 0.078 0.000 1.069 64 M CB 1.159 33.755 32.600 -0.007 0.000 1.622 64 M HN 2.471 nan 8.290 nan 0.000 0.459 65 G N 1.434 110.243 108.800 0.016 0.000 2.697 65 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.686 65 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.686 65 G C -0.235 174.620 174.900 -0.076 0.000 1.179 65 G CA -1.127 43.953 45.100 -0.035 0.000 0.765 65 G HN 0.588 nan 8.290 nan 0.000 0.649 66 L N 2.072 123.230 121.223 -0.108 0.000 2.010 66 L HA -0.048 4.291 4.340 -0.001 0.000 0.219 66 L C 0.693 177.494 176.870 -0.116 0.000 1.077 66 L CA 3.148 57.908 54.840 -0.133 0.000 0.773 66 L CB -1.574 40.401 42.059 -0.140 0.000 0.892 66 L HN 0.563 nan 8.230 nan 0.000 0.436 67 P HA -0.137 nan 4.420 nan 0.000 0.218 67 P C 2.083 179.305 177.300 -0.131 0.000 1.148 67 P CA 1.592 64.632 63.100 -0.100 0.000 0.822 67 P CB 0.064 31.718 31.700 -0.077 0.000 0.784 68 S N -1.078 114.561 115.700 -0.101 0.000 2.335 68 S HA -0.103 4.367 4.470 -0.001 0.000 0.217 68 S C 1.840 176.387 174.600 -0.088 0.000 1.032 68 S CA 0.730 58.869 58.200 -0.101 0.000 0.985 68 S CB -0.974 62.246 63.200 0.034 0.000 0.896 68 S HN 0.004 nan 8.310 nan 0.000 0.445 69 I N 0.933 121.470 120.570 -0.055 0.000 2.361 69 I HA -0.200 3.970 4.170 -0.001 0.000 0.251 69 I C 2.087 178.147 176.117 -0.095 0.000 1.133 69 I CA 1.257 62.508 61.300 -0.081 0.000 1.413 69 I CB -0.254 37.544 38.000 -0.336 0.000 1.073 69 I HN 0.411 nan 8.210 nan 0.000 0.424 70 C N 0.713 119.938 119.300 -0.124 0.000 2.425 70 C HA -0.149 4.311 4.460 -0.001 0.000 0.277 70 C C 2.568 177.479 174.990 -0.131 0.000 1.280 70 C CA 0.749 59.705 59.018 -0.104 0.000 1.744 70 C CB -0.978 26.701 27.740 -0.101 0.000 1.989 70 C HN 0.525 nan 8.230 nan 0.000 0.491 71 I N -0.640 119.779 120.570 -0.251 0.000 2.163 71 I HA -0.212 3.957 4.170 -0.001 0.000 0.240 71 I C 2.370 178.284 176.117 -0.338 0.000 1.081 71 I CA 1.849 62.909 61.300 -0.399 0.000 1.353 71 I CB -0.477 37.059 38.000 -0.773 0.000 1.054 71 I HN 0.279 nan 8.210 nan 0.000 0.407 72 Y N 0.673 120.872 120.300 -0.168 0.000 2.163 72 Y HA -0.141 4.409 4.550 -0.001 0.000 0.288 72 Y C 2.623 178.404 175.900 -0.198 0.000 1.136 72 Y CA 1.095 59.098 58.100 -0.161 0.000 1.147 72 Y CB -1.032 37.352 38.460 -0.127 0.000 0.987 72 Y HN 0.103 nan 8.280 nan 0.000 0.509 73 A N -0.011 122.784 122.820 -0.041 0.000 1.877 73 A HA -0.253 4.067 4.320 -0.001 0.000 0.216 73 A C 2.181 179.665 177.584 -0.166 0.000 1.186 73 A CA 1.881 53.807 52.037 -0.184 0.000 0.620 73 A CB -0.844 18.102 19.000 -0.089 0.000 0.822 73 A HN 0.507 nan 8.150 nan 0.000 0.443 74 E N -0.113 120.068 120.200 -0.032 0.000 2.058 74 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 74 E C 1.928 178.451 176.600 -0.128 0.000 0.997 74 E CA 1.608 58.005 56.400 -0.004 0.000 0.801 74 E CB -0.179 29.566 29.700 0.076 0.000 0.746 74 E HN 0.729 nan 8.360 nan 0.000 0.450 75 E N 0.153 120.314 120.200 -0.065 0.000 2.077 75 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 75 E C 2.265 178.886 176.600 0.035 0.000 0.989 75 E CA 1.079 57.485 56.400 0.010 0.000 0.800 75 E CB -0.056 29.713 29.700 0.115 0.000 0.746 75 E HN 0.355 nan 8.360 nan 0.000 0.452 76 L N -0.174 120.981 121.223 -0.113 0.000 2.017 76 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 76 L C 2.314 179.094 176.870 -0.151 0.000 1.073 76 L CA 1.173 55.887 54.840 -0.210 0.000 0.745 76 L CB -0.450 41.324 42.059 -0.475 0.000 0.894 76 L HN 0.205 nan 8.230 nan 0.000 0.432 77 Y N -1.180 119.010 120.300 -0.183 0.000 2.439 77 Y HA -0.144 4.406 4.550 -0.001 0.000 0.292 77 Y C 2.806 178.454 175.900 -0.420 0.000 1.130 77 Y CA 1.033 58.974 58.100 -0.265 0.000 1.254 77 Y CB -0.359 37.905 38.460 -0.326 0.000 1.000 77 Y HN 0.124 nan 8.280 nan 0.000 0.554 78 S N -1.621 113.876 115.700 -0.339 0.000 2.541 78 S HA -0.039 4.431 4.470 -0.001 0.000 0.219 78 S C 2.042 176.551 174.600 -0.151 0.000 1.025 78 S CA 1.105 59.076 58.200 -0.383 0.000 0.917 78 S CB -0.491 62.451 63.200 -0.430 0.000 0.859 78 S HN 0.313 nan 8.310 nan 0.000 0.584 79 T N 0.692 115.144 114.554 -0.170 0.000 2.770 79 T HA 0.076 4.426 4.350 -0.001 0.000 0.258 79 T C 0.918 175.412 174.700 -0.343 0.000 1.039 79 T CA 1.224 63.139 62.100 -0.307 0.000 1.143 79 T CB -0.416 68.142 68.868 -0.517 0.000 0.866 79 T HN 0.501 nan 8.240 nan 0.000 0.428 80 Y N 1.316 121.597 120.300 -0.032 0.000 2.471 80 Y HA 0.234 4.783 4.550 -0.001 0.000 0.286 80 Y C 0.705 176.624 175.900 0.031 0.000 1.188 80 Y CA -0.382 57.728 58.100 0.016 0.000 1.286 80 Y CB -0.039 38.408 38.460 -0.021 0.000 1.072 80 Y HN -0.058 nan 8.280 nan 0.000 0.517 81 K N -1.055 119.405 120.400 0.101 0.000 3.016 81 K HA -0.180 4.139 4.320 -0.001 0.000 0.262 81 K C -0.284 176.405 176.600 0.149 0.000 1.043 81 K CA 0.368 56.720 56.287 0.109 0.000 0.761 81 K CB -2.459 30.099 32.500 0.097 0.000 1.230 81 K HN 0.171 nan 8.250 nan 0.000 0.485 82 V N 0.789 120.793 119.914 0.150 0.000 2.740 82 V HA 0.005 4.124 4.120 -0.001 0.000 0.303 82 V C 1.696 177.958 176.094 0.279 0.000 1.054 82 V CA 0.419 62.811 62.300 0.153 0.000 1.106 82 V CB 1.398 33.217 31.823 -0.007 0.000 0.957 82 V HN 0.182 nan 8.190 nan 0.000 0.486 83 K N 1.410 121.951 120.400 0.236 0.000 2.287 83 K HA 0.213 4.533 4.320 -0.001 0.000 0.199 83 K C 0.418 177.177 176.600 0.265 0.000 1.061 83 K CA 0.697 57.118 56.287 0.225 0.000 0.976 83 K CB 0.512 33.112 32.500 0.166 0.000 0.898 83 K HN 0.802 nan 8.250 nan 0.000 0.492 84 T N 0.340 115.041 114.554 0.245 0.000 2.921 84 T HA 0.547 4.897 4.350 -0.001 0.000 0.297 84 T C -0.775 174.029 174.700 0.173 0.000 1.013 84 T CA -0.554 61.676 62.100 0.218 0.000 0.990 84 T CB 1.667 70.618 68.868 0.138 0.000 1.023 84 T HN -0.103 nan 8.240 nan 0.000 0.447 85 I N 3.414 124.104 120.570 0.201 0.000 2.465 85 I HA 0.516 4.686 4.170 -0.001 0.000 0.291 85 I C -0.760 175.429 176.117 0.121 0.000 1.014 85 I CA -0.927 60.432 61.300 0.098 0.000 1.093 85 I CB 1.811 39.828 38.000 0.028 0.000 1.267 85 I HN 0.490 nan 8.210 nan 0.000 0.431 86 I N 6.064 126.677 120.570 0.072 0.000 2.382 86 I HA 0.371 4.541 4.170 -0.001 0.000 0.286 86 I C 0.119 176.277 176.117 0.067 0.000 1.002 86 I CA -0.600 60.743 61.300 0.071 0.000 1.135 86 I CB 1.498 39.509 38.000 0.018 0.000 1.288 86 I HN 0.537 nan 8.210 nan 0.000 0.448 87 R N 6.499 127.063 120.500 0.107 0.000 2.347 87 R HA 0.413 4.752 4.340 -0.001 0.000 0.304 87 R C -0.629 175.713 176.300 0.071 0.000 1.072 87 R CA -0.317 55.850 56.100 0.112 0.000 0.980 87 R CB 0.968 31.340 30.300 0.120 0.000 0.986 87 R HN 0.548 nan 8.270 nan 0.000 0.448 88 V N 2.705 122.652 119.914 0.055 0.000 2.266 88 V HA 0.632 4.752 4.120 -0.001 0.000 0.266 88 V C 0.140 176.265 176.094 0.052 0.000 1.036 88 V CA -0.238 62.073 62.300 0.019 0.000 0.828 88 V CB 0.705 32.510 31.823 -0.030 0.000 1.081 88 V HN 0.845 nan 8.190 nan 0.000 0.449 89 G N 3.130 111.965 108.800 0.060 0.000 2.990 89 G HA2 0.803 4.763 3.960 -0.001 0.000 0.208 89 G HA3 0.803 4.763 3.960 -0.001 0.000 0.208 89 G C -0.052 174.884 174.900 0.060 0.000 1.334 89 G CA 0.037 45.180 45.100 0.072 0.000 1.024 89 G HN 0.910 nan 8.290 nan 0.000 0.574 90 T N -3.491 111.103 114.554 0.066 0.000 2.905 90 T HA 0.641 4.990 4.350 -0.001 0.000 0.283 90 T C -0.192 174.565 174.700 0.095 0.000 1.031 90 T CA -0.256 61.884 62.100 0.066 0.000 1.002 90 T CB 1.088 69.989 68.868 0.055 0.000 1.200 90 T HN 1.676 nan 8.240 nan 0.000 0.560 91 C N -1.413 117.946 119.300 0.099 0.000 3.307 91 C HA 0.887 5.346 4.460 -0.001 0.000 0.333 91 C C 0.235 175.279 174.990 0.090 0.000 1.291 91 C CA -0.830 58.270 59.018 0.136 0.000 1.273 91 C CB 0.773 28.643 27.740 0.216 0.000 1.580 91 C HN 1.354 nan 8.230 nan 0.000 0.481 92 G N 1.034 109.874 108.800 0.068 0.000 2.319 92 G HA2 0.699 4.659 3.960 -0.001 0.000 0.308 92 G HA3 0.699 4.659 3.960 -0.001 0.000 0.308 92 G C 0.214 175.065 174.900 -0.082 0.000 1.117 92 G CA 0.314 45.401 45.100 -0.021 0.000 0.903 92 G HN 1.654 nan 8.290 nan 0.000 0.436 93 A N 2.265 124.957 122.820 -0.212 0.000 2.425 93 A HA 0.589 4.909 4.320 -0.001 0.000 0.242 93 A C 0.831 178.104 177.584 -0.518 0.000 1.077 93 A CA -0.187 51.645 52.037 -0.342 0.000 0.781 93 A CB 0.437 19.159 19.000 -0.464 0.000 1.020 93 A HN 0.672 nan 8.150 nan 0.000 0.494 94 I N -0.112 120.299 120.570 -0.265 0.000 3.534 94 I HA 0.089 4.259 4.170 -0.001 0.000 0.251 94 I C 0.582 176.706 176.117 0.010 0.000 1.136 94 I CA -0.056 61.164 61.300 -0.133 0.000 1.475 94 I CB -0.480 37.523 38.000 0.006 0.000 1.526 94 I HN 0.718 nan 8.210 nan 0.000 0.454 95 D N 1.151 121.601 120.400 0.084 0.000 2.515 95 D HA -0.073 4.566 4.640 -0.001 0.000 0.232 95 D C 1.182 177.605 176.300 0.206 0.000 1.157 95 D CA 0.483 54.579 54.000 0.160 0.000 0.871 95 D CB 0.687 41.584 40.800 0.162 0.000 1.200 95 D HN 0.055 nan 8.370 nan 0.000 0.466 96 M N 1.589 121.301 119.600 0.186 0.000 2.492 96 M HA -0.043 4.437 4.480 -0.001 0.000 0.262 96 M C 0.487 176.823 176.300 0.061 0.000 1.090 96 M CA 1.031 56.421 55.300 0.149 0.000 1.110 96 M CB -0.254 32.419 32.600 0.121 0.000 1.407 96 M HN 0.441 nan 8.290 nan 0.000 0.470 97 D N 0.044 120.498 120.400 0.090 0.000 2.369 97 D HA 0.178 4.818 4.640 -0.001 0.000 0.211 97 D C 0.366 176.754 176.300 0.148 0.000 1.077 97 D CA 0.127 54.207 54.000 0.134 0.000 0.842 97 D CB 1.301 42.186 40.800 0.142 0.000 0.947 97 D HN 0.196 nan 8.370 nan 0.000 0.509 98 I N 2.168 122.774 120.570 0.060 0.000 2.325 98 I HA 0.157 4.327 4.170 -0.001 0.000 0.291 98 I C 0.701 176.819 176.117 0.002 0.000 1.019 98 I CA -0.102 61.250 61.300 0.086 0.000 1.302 98 I CB 0.328 38.370 38.000 0.070 0.000 1.401 98 I HN -0.106 nan 8.210 nan 0.000 0.485 99 H N 3.578 122.748 119.070 0.167 0.000 2.812 99 H HA 0.375 4.931 4.556 -0.000 0.000 0.355 99 H C 0.017 175.425 175.328 0.134 0.000 1.207 99 H CA -0.656 55.503 56.048 0.185 0.000 1.217 99 H CB 1.732 31.574 29.762 0.134 0.000 1.874 99 H HN 0.399 nan 8.280 nan 0.000 0.581 100 T N 0.985 115.698 114.554 0.266 0.000 2.908 100 T HA -0.036 4.314 4.350 -0.001 0.000 0.325 100 T C 0.961 175.745 174.700 0.140 0.000 1.092 100 T CA 0.471 62.671 62.100 0.167 0.000 1.125 100 T CB 0.409 69.365 68.868 0.147 0.000 1.016 100 T HN 0.658 nan 8.240 nan 0.000 0.550 101 R N -0.888 119.675 120.500 0.105 0.000 3.872 101 R HA -0.158 4.182 4.340 -0.001 0.000 0.377 101 R C -0.234 176.113 176.300 0.079 0.000 0.628 101 R CA 1.723 57.875 56.100 0.087 0.000 1.612 101 R CB -1.626 28.720 30.300 0.077 0.000 2.008 101 R HN 0.639 nan 8.270 nan 0.000 0.414 102 D N 0.794 121.251 120.400 0.095 0.000 2.419 102 D HA 0.252 4.892 4.640 -0.001 0.000 0.236 102 D C 0.159 176.487 176.300 0.047 0.000 1.165 102 D CA 0.572 54.620 54.000 0.080 0.000 0.882 102 D CB 0.444 41.311 40.800 0.113 0.000 1.201 102 D HN 0.153 nan 8.370 nan 0.000 0.443 103 I N 1.275 121.860 120.570 0.024 0.000 2.406 103 I HA 0.247 4.417 4.170 -0.001 0.000 0.290 103 I C -0.710 175.384 176.117 -0.038 0.000 0.999 103 I CA -0.835 60.456 61.300 -0.014 0.000 1.124 103 I CB 1.620 39.606 38.000 -0.024 0.000 1.289 103 I HN -0.042 nan 8.210 nan 0.000 0.441 104 V N 7.346 127.200 119.914 -0.101 0.000 2.513 104 V HA 0.497 4.616 4.120 -0.001 0.000 0.299 104 V C -0.096 175.823 176.094 -0.291 0.000 1.035 104 V CA -0.573 61.637 62.300 -0.151 0.000 0.889 104 V CB 2.095 33.828 31.823 -0.150 0.000 0.988 104 V HN 0.469 nan 8.190 nan 0.000 0.440 105 I N 4.418 124.886 120.570 -0.170 0.000 2.378 105 I HA 0.446 4.616 4.170 -0.001 0.000 0.291 105 I C -0.967 175.167 176.117 0.029 0.000 0.992 105 I CA -0.297 60.920 61.300 -0.138 0.000 1.154 105 I CB 1.512 39.483 38.000 -0.047 0.000 1.315 105 I HN 0.380 nan 8.210 nan 0.000 0.448 106 F N 3.693 123.712 119.950 0.116 0.000 2.411 106 F HA 0.220 4.747 4.527 -0.000 0.000 0.350 106 F C 1.669 177.547 175.800 0.130 0.000 1.114 106 F CA -1.159 56.936 58.000 0.159 0.000 1.135 106 F CB 1.255 40.406 39.000 0.251 0.000 1.120 106 F HN 0.513 nan 8.300 nan 0.000 0.495 107 T N -1.949 112.788 114.554 0.305 0.000 3.014 107 T HA 0.198 4.548 4.350 -0.001 0.000 0.263 107 T C 0.420 175.197 174.700 0.129 0.000 1.078 107 T CA 0.750 62.940 62.100 0.149 0.000 1.135 107 T CB -0.171 68.762 68.868 0.107 0.000 0.895 107 T HN 0.519 nan 8.240 nan 0.000 0.480 108 S N -0.504 115.346 115.700 0.249 0.000 2.627 108 S HA 0.708 5.178 4.470 -0.001 0.000 0.268 108 S C -1.731 173.035 174.600 0.277 0.000 1.130 108 S CA -0.864 57.519 58.200 0.305 0.000 0.819 108 S CB 1.245 64.541 63.200 0.160 0.000 1.100 108 S HN 0.954 nan 8.310 nan 0.000 0.465 109 A N 0.189 123.158 122.820 0.248 0.000 2.427 109 A HA 0.901 5.221 4.320 -0.001 0.000 0.298 109 A C 0.151 177.780 177.584 0.075 0.000 1.036 109 A CA -0.271 51.796 52.037 0.050 0.000 0.701 109 A CB 1.134 20.030 19.000 -0.173 0.000 1.250 109 A HN 1.680 nan 8.150 nan 0.000 0.412 110 G N -0.055 108.854 108.800 0.181 0.000 2.528 110 G HA2 0.601 4.561 3.960 -0.001 0.000 0.289 110 G HA3 0.601 4.561 3.960 -0.001 0.000 0.289 110 G C -0.162 174.509 174.900 -0.381 0.000 1.192 110 G CA 0.250 45.423 45.100 0.122 0.000 0.921 110 G HN 1.109 nan 8.290 nan 0.000 0.512 111 T N -2.184 112.139 114.554 -0.384 0.000 2.821 111 T HA 0.331 4.681 4.350 -0.001 0.000 0.306 111 T C 0.436 174.963 174.700 -0.287 0.000 1.313 111 T CA -0.411 61.253 62.100 -0.727 0.000 1.012 111 T CB 1.133 69.753 68.868 -0.413 0.000 1.298 111 T HN 0.686 nan 8.240 nan 0.000 0.502 112 N N 0.982 119.541 118.700 -0.235 0.000 2.203 112 N HA 0.174 4.914 4.740 -0.001 0.000 0.207 112 N C 0.590 176.078 175.510 -0.036 0.000 1.130 112 N CA -0.601 52.462 53.050 0.022 0.000 0.861 112 N CB 0.604 39.190 38.487 0.166 0.000 1.005 112 N HN 0.346 nan 8.380 nan 0.000 0.507 113 S N 0.871 116.510 115.700 -0.103 0.000 2.600 113 S HA 0.082 4.552 4.470 -0.001 0.000 0.265 113 S C 0.849 175.420 174.600 -0.048 0.000 1.325 113 S CA -0.280 57.873 58.200 -0.079 0.000 1.002 113 S CB 1.475 64.607 63.200 -0.114 0.000 0.921 113 S HN 0.270 nan 8.310 nan 0.000 0.554 114 K N 1.749 122.127 120.400 -0.036 0.000 2.358 114 K HA 0.301 4.620 4.320 -0.001 0.000 0.197 114 K C 1.592 178.177 176.600 -0.025 0.000 1.025 114 K CA -0.033 56.242 56.287 -0.020 0.000 1.104 114 K CB -0.088 32.404 32.500 -0.014 0.000 0.855 114 K HN 0.676 nan 8.250 nan 0.000 0.531 115 I N 1.550 122.092 120.570 -0.047 0.000 2.091 115 I HA -0.416 3.754 4.170 -0.001 0.000 0.239 115 I C 1.540 177.626 176.117 -0.052 0.000 1.061 115 I CA 1.795 63.061 61.300 -0.057 0.000 1.317 115 I CB -0.253 37.696 38.000 -0.085 0.000 1.031 115 I HN 0.311 nan 8.210 nan 0.000 0.401 116 N N 0.014 118.680 118.700 -0.057 0.000 2.120 116 N HA -0.162 4.577 4.740 -0.001 0.000 0.188 116 N C 1.871 177.427 175.510 0.078 0.000 1.024 116 N CA 0.829 53.850 53.050 -0.048 0.000 0.852 116 N CB -0.087 38.364 38.487 -0.059 0.000 1.003 116 N HN 0.282 nan 8.380 nan 0.000 0.424 117 R N 0.694 121.242 120.500 0.080 0.000 2.120 117 R HA -0.051 4.289 4.340 -0.001 0.000 0.234 117 R C 2.029 178.352 176.300 0.039 0.000 1.123 117 R CA 0.879 57.030 56.100 0.085 0.000 0.975 117 R CB -0.331 29.998 30.300 0.047 0.000 0.866 117 R HN 0.330 nan 8.270 nan 0.000 0.446 118 I N 0.474 121.054 120.570 0.016 0.000 2.252 118 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 118 I C 2.380 178.507 176.117 0.018 0.000 1.102 118 I CA 1.348 62.649 61.300 0.001 0.000 1.385 118 I CB -0.219 37.773 38.000 -0.013 0.000 1.064 118 I HN 0.134 nan 8.210 nan 0.000 0.414 119 R N -0.038 120.481 120.500 0.032 0.000 2.092 119 R HA -0.078 4.262 4.340 -0.001 0.000 0.231 119 R C 1.205 177.620 176.300 0.193 0.000 1.119 119 R CA 1.162 57.294 56.100 0.054 0.000 0.970 119 R CB -0.097 30.182 30.300 -0.035 0.000 0.864 119 R HN 0.259 nan 8.270 nan 0.000 0.440 120 F N 1.000 120.961 119.950 0.018 0.000 2.893 120 F HA 0.278 4.804 4.527 -0.001 0.000 0.340 120 F C -0.010 175.782 175.800 -0.013 0.000 1.300 120 F CA -0.498 57.554 58.000 0.086 0.000 1.227 120 F CB 0.228 39.378 39.000 0.249 0.000 1.044 120 F HN -0.069 nan 8.300 nan 0.000 0.512 121 M N 1.565 121.081 119.600 -0.140 0.000 2.333 121 M HA -0.342 4.138 4.480 -0.001 0.000 0.199 121 M C 0.354 176.291 176.300 -0.604 0.000 0.376 121 M CA 1.401 56.482 55.300 -0.365 0.000 0.440 121 M CB -1.428 30.907 32.600 -0.442 0.000 1.506 121 M HN 0.544 nan 8.290 nan 0.000 0.889 122 D N -1.234 118.989 120.400 -0.294 0.000 3.076 122 D HA -0.166 4.473 4.640 -0.001 0.000 0.218 122 D C -0.168 176.038 176.300 -0.156 0.000 1.156 122 D CA 1.658 55.537 54.000 -0.201 0.000 0.921 122 D CB -0.162 40.526 40.800 -0.188 0.000 1.113 122 D HN 0.732 nan 8.370 nan 0.000 0.418 123 H N -0.272 118.784 119.070 -0.024 0.000 2.760 123 H HA 0.524 5.079 4.556 -0.001 0.000 0.301 123 H C -0.055 175.394 175.328 0.201 0.000 1.498 123 H CA -0.433 55.615 56.048 -0.001 0.000 1.525 123 H CB 0.219 29.855 29.762 -0.210 0.000 1.771 123 H HN -0.053 nan 8.280 nan 0.000 0.827 124 D N 0.482 121.111 120.400 0.382 0.000 2.313 124 D HA 0.096 4.736 4.640 -0.001 0.000 0.239 124 D C -0.595 175.982 176.300 0.461 0.000 1.142 124 D CA -0.033 54.171 54.000 0.340 0.000 0.847 124 D CB 0.050 40.966 40.800 0.192 0.000 1.082 124 D HN 0.277 nan 8.370 nan 0.000 0.480 125 Y N 4.054 124.503 120.300 0.249 0.000 2.327 125 Y HA 0.337 4.886 4.550 -0.001 0.000 0.336 125 Y C -1.924 173.954 175.900 -0.036 0.000 1.035 125 Y CA -2.105 55.947 58.100 -0.079 0.000 1.165 125 Y CB 1.142 39.475 38.460 -0.213 0.000 1.181 125 Y HN 0.263 nan 8.280 nan 0.000 0.494 126 P HA 0.241 nan 4.420 nan 0.000 0.283 126 P C -1.162 176.253 177.300 0.191 0.000 1.412 126 P CA -0.285 62.827 63.100 0.020 0.000 0.912 126 P CB 0.825 32.476 31.700 -0.082 0.000 1.132 127 A N 3.838 126.864 122.820 0.343 0.000 2.541 127 A HA 0.333 4.653 4.320 -0.001 0.000 0.293 127 A C 0.403 178.253 177.584 0.443 0.000 1.307 127 A CA 0.313 52.597 52.037 0.412 0.000 0.978 127 A CB -0.799 18.357 19.000 0.259 0.000 1.111 127 A HN 0.472 nan 8.150 nan 0.000 0.535 128 T N 2.217 116.938 114.554 0.278 0.000 2.823 128 T HA 0.591 4.940 4.350 -0.001 0.000 0.279 128 T C 0.545 174.995 174.700 -0.417 0.000 0.998 128 T CA 0.142 62.257 62.100 0.025 0.000 0.994 128 T CB 1.600 70.461 68.868 -0.012 0.000 0.960 128 T HN 0.939 nan 8.240 nan 0.000 0.448 129 A N 2.707 125.090 122.820 -0.728 0.000 2.445 129 A HA 0.472 4.792 4.320 -0.001 0.000 0.242 129 A C 0.717 178.069 177.584 -0.387 0.000 1.075 129 A CA -0.412 51.032 52.037 -0.989 0.000 0.777 129 A CB -0.031 18.613 19.000 -0.595 0.000 1.013 129 A HN 0.755 nan 8.150 nan 0.000 0.493 130 S N 0.907 116.430 115.700 -0.294 0.000 2.537 130 S HA 0.115 4.584 4.470 -0.001 0.000 0.286 130 S C 0.803 175.385 174.600 -0.030 0.000 1.299 130 S CA -0.123 58.019 58.200 -0.096 0.000 1.067 130 S CB 0.002 63.167 63.200 -0.058 0.000 0.864 130 S HN 0.682 nan 8.310 nan 0.000 0.494 131 F N 3.559 123.458 119.950 -0.085 0.000 2.120 131 F HA -0.211 4.315 4.527 -0.001 0.000 0.300 131 F C 1.644 177.421 175.800 -0.039 0.000 1.095 131 F CA 1.884 59.849 58.000 -0.058 0.000 1.249 131 F CB -0.306 38.667 39.000 -0.045 0.000 0.995 131 F HN 0.550 nan 8.300 nan 0.000 0.480 132 D N 0.375 120.671 120.400 -0.173 0.000 2.103 132 D HA -0.204 4.436 4.640 -0.001 0.000 0.190 132 D C 2.569 178.735 176.300 -0.223 0.000 0.997 132 D CA 2.160 56.026 54.000 -0.223 0.000 0.833 132 D CB -0.865 39.902 40.800 -0.054 0.000 0.961 132 D HN 0.260 nan 8.370 nan 0.000 0.447 133 V N 0.870 120.704 119.914 -0.133 0.000 2.255 133 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 133 V C 2.725 178.742 176.094 -0.128 0.000 1.051 133 V CA 1.384 63.626 62.300 -0.097 0.000 1.018 133 V CB -0.689 31.103 31.823 -0.051 0.000 0.641 133 V HN 0.056 nan 8.190 nan 0.000 0.445 134 V N -1.073 118.746 119.914 -0.159 0.000 2.287 134 V HA -0.331 3.789 4.120 -0.001 0.000 0.248 134 V C 2.567 178.550 176.094 -0.186 0.000 1.053 134 V CA 2.272 64.488 62.300 -0.139 0.000 1.027 134 V CB -1.038 30.725 31.823 -0.099 0.000 0.646 134 V HN 0.635 nan 8.190 nan 0.000 0.447 135 C N 0.301 119.397 119.300 -0.340 0.000 2.388 135 C HA -0.189 4.271 4.460 -0.001 0.000 0.277 135 C C 3.178 178.060 174.990 -0.179 0.000 1.210 135 C CA 1.147 59.976 59.018 -0.314 0.000 1.743 135 C CB -1.426 26.019 27.740 -0.491 0.000 2.047 135 C HN 0.656 nan 8.230 nan 0.000 0.458 136 A N -0.059 122.663 122.820 -0.164 0.000 1.892 136 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 136 A C 2.116 179.654 177.584 -0.077 0.000 1.188 136 A CA 1.832 53.812 52.037 -0.096 0.000 0.631 136 A CB -0.732 18.223 19.000 -0.075 0.000 0.822 136 A HN 0.651 nan 8.150 nan 0.000 0.447 137 L N -0.785 120.389 121.223 -0.082 0.000 2.083 137 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 137 L C 2.526 179.359 176.870 -0.061 0.000 1.083 137 L CA 1.046 55.845 54.840 -0.068 0.000 0.752 137 L CB -0.395 41.626 42.059 -0.064 0.000 0.899 137 L HN 0.279 nan 8.230 nan 0.000 0.433 138 V N -0.630 119.245 119.914 -0.065 0.000 2.323 138 V HA -0.239 3.881 4.120 -0.001 0.000 0.244 138 V C 2.096 178.165 176.094 -0.042 0.000 1.041 138 V CA 1.644 63.915 62.300 -0.049 0.000 1.025 138 V CB -0.433 31.361 31.823 -0.047 0.000 0.656 138 V HN 0.396 nan 8.190 nan 0.000 0.451 139 D N 0.792 121.162 120.400 -0.050 0.000 2.106 139 D HA -0.200 4.440 4.640 -0.001 0.000 0.191 139 D C 2.240 178.524 176.300 -0.027 0.000 0.997 139 D CA 1.897 55.875 54.000 -0.036 0.000 0.834 139 D CB -0.436 40.340 40.800 -0.040 0.000 0.956 139 D HN 0.420 nan 8.370 nan 0.000 0.448 140 A N 0.997 123.798 122.820 -0.031 0.000 1.917 140 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 140 A C 2.323 179.891 177.584 -0.025 0.000 1.182 140 A CA 2.625 54.647 52.037 -0.026 0.000 0.633 140 A CB -0.738 18.240 19.000 -0.036 0.000 0.819 140 A HN 0.270 nan 8.150 nan 0.000 0.448 141 A N -0.369 122.432 122.820 -0.031 0.000 1.930 141 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 141 A C 2.083 179.658 177.584 -0.016 0.000 1.175 141 A CA 1.998 54.019 52.037 -0.027 0.000 0.627 141 A CB -0.390 18.592 19.000 -0.029 0.000 0.815 141 A HN 0.608 nan 8.150 nan 0.000 0.443 142 K N 0.062 120.453 120.400 -0.014 0.000 2.001 142 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 142 K C 1.897 178.493 176.600 -0.005 0.000 1.048 142 K CA 1.640 57.923 56.287 -0.008 0.000 0.932 142 K CB -0.274 32.222 32.500 -0.007 0.000 0.715 142 K HN 0.538 nan 8.250 nan 0.000 0.437 143 E N 0.417 120.614 120.200 -0.005 0.000 2.070 143 E HA -0.214 4.136 4.350 -0.001 0.000 0.197 143 E C 1.829 178.429 176.600 0.000 0.000 1.004 143 E CA 1.553 57.952 56.400 -0.001 0.000 0.805 143 E CB -0.128 29.573 29.700 0.000 0.000 0.744 143 E HN 0.356 nan 8.360 nan 0.000 0.451 144 L N 0.484 121.706 121.223 -0.002 0.000 2.599 144 L HA 0.032 4.372 4.340 -0.001 0.000 0.230 144 L C 0.311 177.180 176.870 -0.002 0.000 1.141 144 L CA -0.155 54.685 54.840 -0.000 0.000 0.877 144 L CB -0.277 41.779 42.059 -0.005 0.000 1.009 144 L HN 0.166 nan 8.230 nan 0.000 0.447 145 N N 0.733 119.431 118.700 -0.002 0.000 2.740 145 N HA -0.185 4.555 4.740 -0.001 0.000 0.248 145 N C -0.672 174.837 175.510 -0.002 0.000 1.062 145 N CA 0.442 53.491 53.050 -0.001 0.000 0.704 145 N CB -0.642 37.846 38.487 0.001 0.000 0.968 145 N HN 0.131 nan 8.380 nan 0.000 0.547 146 I N 0.680 121.246 120.570 -0.006 0.000 2.354 146 I HA 0.366 4.536 4.170 -0.001 0.000 0.292 146 I C -1.861 174.254 176.117 -0.003 0.000 0.989 146 I CA -1.906 59.391 61.300 -0.006 0.000 1.188 146 I CB 1.146 39.136 38.000 -0.016 0.000 1.342 146 I HN -0.022 nan 8.210 nan 0.000 0.457 147 P HA 0.277 nan 4.420 nan 0.000 0.269 147 P C -0.750 176.556 177.300 0.009 0.000 1.252 147 P CA -0.062 63.044 63.100 0.010 0.000 0.780 147 P CB 0.741 32.452 31.700 0.018 0.000 0.829 148 A N 3.930 126.754 122.820 0.005 0.000 2.359 148 A HA 0.553 4.873 4.320 -0.001 0.000 0.303 148 A C -0.357 177.233 177.584 0.010 0.000 1.066 148 A CA -0.790 51.247 52.037 -0.001 0.000 0.730 148 A CB 1.103 20.091 19.000 -0.019 0.000 1.211 148 A HN 0.285 nan 8.150 nan 0.000 0.439 149 K N 0.778 121.190 120.400 0.021 0.000 2.205 149 K HA 0.573 4.892 4.320 -0.001 0.000 0.279 149 K C -0.604 176.024 176.600 0.047 0.000 1.027 149 K CA -0.105 56.206 56.287 0.040 0.000 0.932 149 K CB 1.610 34.147 32.500 0.062 0.000 1.032 149 K HN 0.401 nan 8.250 nan 0.000 0.466 150 V N 1.996 121.945 119.914 0.058 0.000 2.495 150 V HA 0.884 5.004 4.120 -0.001 0.000 0.298 150 V C 0.483 176.642 176.094 0.107 0.000 1.031 150 V CA -0.328 62.018 62.300 0.078 0.000 0.871 150 V CB 1.184 33.038 31.823 0.051 0.000 0.988 150 V HN 0.964 nan 8.190 nan 0.000 0.432 151 G N 3.881 112.780 108.800 0.166 0.000 2.367 151 G HA2 0.199 4.158 3.960 -0.001 0.000 0.272 151 G HA3 0.199 4.158 3.960 -0.001 0.000 0.272 151 G C -1.439 173.574 174.900 0.189 0.000 1.271 151 G CA -1.020 44.165 45.100 0.142 0.000 0.893 151 G HN 0.525 nan 8.290 nan 0.000 0.485 152 K N 0.178 120.607 120.400 0.048 0.000 2.298 152 K HA 0.528 4.847 4.320 -0.001 0.000 0.280 152 K C 0.443 177.039 176.600 -0.006 0.000 1.032 152 K CA 0.253 56.506 56.287 -0.057 0.000 0.958 152 K CB 1.458 33.676 32.500 -0.469 0.000 0.978 152 K HN 0.728 nan 8.250 nan 0.000 0.472 153 G N 1.423 110.061 108.800 -0.270 0.000 2.597 153 G HA2 0.585 4.545 3.960 -0.001 0.000 0.317 153 G HA3 0.585 4.545 3.960 -0.001 0.000 0.317 153 G C -1.700 173.213 174.900 0.023 0.000 1.230 153 G CA -0.516 44.201 45.100 -0.638 0.000 0.996 153 G HN 0.467 nan 8.290 nan 0.000 0.490 154 F N 0.709 120.509 119.950 -0.249 0.000 2.507 154 F HA 0.558 5.085 4.527 -0.001 0.000 0.328 154 F C -0.029 175.642 175.800 -0.216 0.000 1.136 154 F CA -0.839 57.002 58.000 -0.266 0.000 0.930 154 F CB 2.140 40.855 39.000 -0.474 0.000 1.166 154 F HN 0.296 nan 8.300 nan 0.000 0.436 155 S N 4.091 119.348 115.700 -0.737 0.000 2.430 155 S HA 0.295 4.764 4.470 -0.001 0.000 0.289 155 S C -0.007 174.153 174.600 -0.733 0.000 1.143 155 S CA -0.418 57.452 58.200 -0.550 0.000 1.067 155 S CB 1.066 64.016 63.200 -0.417 0.000 0.964 155 S HN 0.709 nan 8.310 nan 0.000 0.485 156 T N 1.489 115.836 114.554 -0.344 0.000 2.907 156 T HA 0.219 4.568 4.350 -0.001 0.000 0.284 156 T C 0.513 175.154 174.700 -0.097 0.000 1.004 156 T CA -0.655 61.346 62.100 -0.165 0.000 1.063 156 T CB 0.807 69.731 68.868 0.093 0.000 0.992 156 T HN 0.412 nan 8.240 nan 0.000 0.483 157 D N 1.943 122.306 120.400 -0.062 0.000 2.323 157 D HA 0.133 4.773 4.640 -0.001 0.000 0.209 157 D C -0.163 176.149 176.300 0.021 0.000 0.973 157 D CA 0.535 54.517 54.000 -0.030 0.000 0.874 157 D CB 0.198 40.982 40.800 -0.027 0.000 0.930 157 D HN 0.163 nan 8.370 nan 0.000 0.521 158 L N 0.942 122.191 121.223 0.044 0.000 2.462 158 L HA 0.204 4.544 4.340 -0.001 0.000 0.255 158 L C 0.401 177.308 176.870 0.063 0.000 1.076 158 L CA -0.621 54.261 54.840 0.071 0.000 0.920 158 L CB 0.677 42.775 42.059 0.065 0.000 1.214 158 L HN -0.165 nan 8.230 nan 0.000 0.472 159 F N 3.180 123.061 119.950 -0.115 0.000 2.065 159 F HA -0.188 4.339 4.527 -0.001 0.000 0.298 159 F C 0.445 176.044 175.800 -0.334 0.000 1.112 159 F CA 1.529 59.369 58.000 -0.265 0.000 1.212 159 F CB 0.001 38.746 39.000 -0.423 0.000 0.975 159 F HN 0.347 nan 8.300 nan 0.000 0.476 160 Y N 1.416 121.803 120.300 0.145 0.000 2.627 160 Y HA 0.171 4.722 4.550 0.001 0.000 0.347 160 Y C 0.109 176.012 175.900 0.005 0.000 1.099 160 Y CA -0.999 57.117 58.100 0.026 0.000 1.408 160 Y CB -0.491 38.033 38.460 0.108 0.000 1.247 160 Y HN -0.050 nan 8.280 nan 0.000 0.506 161 N N 5.499 124.230 118.700 0.052 0.000 2.408 161 N HA 0.141 4.880 4.740 -0.001 0.000 0.257 161 N C -1.596 173.935 175.510 0.035 0.000 1.064 161 N CA -2.051 51.017 53.050 0.029 0.000 0.952 161 N CB 1.305 39.778 38.487 -0.025 0.000 1.093 161 N HN 0.295 nan 8.380 nan 0.000 0.490 162 P HA -0.052 nan 4.420 nan 0.000 0.229 162 P C -0.330 176.975 177.300 0.009 0.000 1.160 162 P CA 0.753 63.870 63.100 0.029 0.000 0.777 162 P CB 0.469 32.188 31.700 0.031 0.000 0.814 163 Q N 0.592 120.391 119.800 -0.001 0.000 2.534 163 Q HA 0.106 4.445 4.340 -0.001 0.000 0.223 163 Q C 1.081 177.061 176.000 -0.034 0.000 1.239 163 Q CA -0.040 55.752 55.803 -0.018 0.000 0.936 163 Q CB 0.286 29.009 28.738 -0.025 0.000 1.457 163 Q HN 0.217 nan 8.270 nan 0.000 0.547 164 T N -1.362 113.177 114.554 -0.025 0.000 3.055 164 T HA -0.076 4.274 4.350 -0.001 0.000 0.265 164 T C 0.851 175.530 174.700 -0.036 0.000 1.111 164 T CA 0.700 62.783 62.100 -0.028 0.000 1.118 164 T CB 0.182 69.041 68.868 -0.014 0.000 0.909 164 T HN 0.402 nan 8.240 nan 0.000 0.501 165 E N 0.853 121.030 120.200 -0.037 0.000 2.442 165 E HA 0.252 4.602 4.350 -0.001 0.000 0.195 165 E C 1.723 178.286 176.600 -0.063 0.000 1.030 165 E CA -0.051 56.327 56.400 -0.037 0.000 0.869 165 E CB -0.431 29.254 29.700 -0.024 0.000 0.857 165 E HN 0.329 nan 8.360 nan 0.000 0.505 166 L N 1.068 122.233 121.223 -0.097 0.000 2.046 166 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 166 L C 2.130 178.878 176.870 -0.203 0.000 1.077 166 L CA 1.844 56.581 54.840 -0.172 0.000 0.747 166 L CB -0.848 41.074 42.059 -0.230 0.000 0.896 166 L HN 0.149 nan 8.230 nan 0.000 0.432 167 A N -1.185 121.539 122.820 -0.160 0.000 1.884 167 A HA -0.298 4.022 4.320 -0.001 0.000 0.219 167 A C 2.239 179.772 177.584 -0.085 0.000 1.197 167 A CA 2.018 53.972 52.037 -0.137 0.000 0.637 167 A CB -0.721 18.226 19.000 -0.088 0.000 0.827 167 A HN 0.576 nan 8.150 nan 0.000 0.450 168 Q N -0.903 118.867 119.800 -0.049 0.000 2.167 168 Q HA -0.060 4.280 4.340 -0.001 0.000 0.202 168 Q C 2.074 178.069 176.000 -0.009 0.000 0.970 168 Q CA 0.733 56.524 55.803 -0.019 0.000 0.855 168 Q CB -0.408 28.323 28.738 -0.011 0.000 0.911 168 Q HN 0.661 nan 8.270 nan 0.000 0.438 169 L N -0.094 121.120 121.223 -0.015 0.000 2.083 169 L HA -0.127 4.213 4.340 -0.001 0.000 0.209 169 L C 1.970 178.927 176.870 0.144 0.000 1.083 169 L CA 1.368 56.244 54.840 0.059 0.000 0.752 169 L CB -0.348 41.712 42.059 0.002 0.000 0.899 169 L HN 0.306 nan 8.230 nan 0.000 0.433 170 M N -0.919 118.674 119.600 -0.011 0.000 2.288 170 M HA -0.171 4.309 4.480 -0.001 0.000 0.266 170 M C 1.809 178.230 176.300 0.202 0.000 1.072 170 M CA 1.141 56.474 55.300 0.055 0.000 1.132 170 M CB -0.423 31.997 32.600 -0.301 0.000 1.386 170 M HN 0.251 nan 8.290 nan 0.000 0.432 171 N N 1.128 119.871 118.700 0.071 0.000 2.058 171 N HA -0.150 4.590 4.740 -0.001 0.000 0.191 171 N C 1.507 176.942 175.510 -0.124 0.000 1.037 171 N CA 1.357 54.426 53.050 0.031 0.000 0.848 171 N CB -0.061 38.440 38.487 0.023 0.000 1.021 171 N HN 0.077 nan 8.380 nan 0.000 0.422 172 K N -0.530 119.788 120.400 -0.136 0.000 2.097 172 K HA -0.188 4.131 4.320 -0.001 0.000 0.214 172 K C 1.233 177.489 176.600 -0.573 0.000 1.052 172 K CA 1.327 57.407 56.287 -0.344 0.000 0.932 172 K CB -0.474 31.856 32.500 -0.283 0.000 0.716 172 K HN 0.320 nan 8.250 nan 0.000 0.455 173 F N -0.075 119.798 119.950 -0.128 0.000 2.660 173 F HA 0.102 4.629 4.527 -0.001 0.000 0.302 173 F C 0.154 175.925 175.800 -0.047 0.000 1.103 173 F CA -0.022 57.943 58.000 -0.058 0.000 1.340 173 F CB -0.060 39.007 39.000 0.112 0.000 1.048 173 F HN 0.127 nan 8.300 nan 0.000 0.551 174 H N -1.246 117.918 119.070 0.156 0.000 2.770 174 H HA -0.213 4.343 4.556 -0.000 0.000 0.309 174 H C -0.116 175.249 175.328 0.062 0.000 1.206 174 H CA 0.141 56.241 56.048 0.087 0.000 1.147 174 H CB -2.305 27.474 29.762 0.027 0.000 1.422 174 H HN 0.183 nan 8.280 nan 0.000 0.420 175 F N 0.206 120.248 119.950 0.153 0.000 2.495 175 F HA -0.017 4.510 4.527 0.000 0.000 0.365 175 F C 1.671 177.530 175.800 0.099 0.000 1.090 175 F CA -0.436 57.625 58.000 0.102 0.000 1.235 175 F CB 0.604 39.629 39.000 0.040 0.000 1.119 175 F HN -0.030 nan 8.300 nan 0.000 0.562 176 L N 3.253 124.642 121.223 0.276 0.000 2.023 176 L HA 0.132 4.472 4.340 -0.001 0.000 0.205 176 L C 0.948 177.950 176.870 0.220 0.000 1.073 176 L CA 1.242 56.229 54.840 0.246 0.000 0.745 176 L CB -0.904 41.335 42.059 0.299 0.000 0.900 176 L HN 0.660 nan 8.230 nan 0.000 0.435 177 A N -2.179 120.800 122.820 0.266 0.000 2.604 177 A HA 0.632 4.952 4.320 -0.001 0.000 0.295 177 A C -1.496 176.191 177.584 0.172 0.000 1.067 177 A CA -0.532 51.640 52.037 0.225 0.000 0.683 177 A CB 1.119 20.337 19.000 0.365 0.000 1.281 177 A HN -0.224 nan 8.150 nan 0.000 0.407 178 V N 1.992 121.979 119.914 0.121 0.000 2.427 178 V HA 0.612 4.732 4.120 -0.001 0.000 0.286 178 V C 0.135 176.307 176.094 0.131 0.000 1.034 178 V CA 0.082 62.446 62.300 0.107 0.000 0.893 178 V CB 1.072 32.931 31.823 0.060 0.000 0.982 178 V HN 1.167 nan 8.190 nan 0.000 0.452 179 E N 4.203 124.464 120.200 0.101 0.000 2.417 179 E HA 0.623 4.973 4.350 -0.001 0.000 0.200 179 E C -0.539 176.070 176.600 0.015 0.000 0.791 179 E CA -0.808 55.654 56.400 0.105 0.000 0.911 179 E CB 1.288 31.093 29.700 0.175 0.000 1.936 179 E HN 0.321 nan 8.360 nan 0.000 0.395 180 M N -0.461 119.137 119.600 -0.004 0.000 2.821 180 M HA 0.364 4.844 4.480 -0.001 0.000 0.432 180 M C -0.547 175.682 176.300 -0.120 0.000 1.291 180 M CA 0.219 55.483 55.300 -0.061 0.000 0.838 180 M CB 0.814 33.414 32.600 -0.000 0.000 1.505 180 M HN 0.473 nan 8.290 nan 0.000 0.523 181 E N -0.939 119.164 120.200 -0.162 0.000 2.783 181 E HA 0.179 4.528 4.350 -0.001 0.000 0.205 181 E C 1.573 177.976 176.600 -0.328 0.000 0.955 181 E CA 0.342 56.596 56.400 -0.244 0.000 1.594 181 E CB 0.408 29.930 29.700 -0.296 0.000 1.686 181 E HN 0.083 nan 8.360 nan 0.000 0.902 182 S N 1.168 116.650 115.700 -0.364 0.000 2.382 182 S HA -0.157 4.313 4.470 -0.001 0.000 0.228 182 S C 2.091 176.197 174.600 -0.824 0.000 1.027 182 S CA 1.167 58.932 58.200 -0.726 0.000 0.991 182 S CB -0.291 62.498 63.200 -0.684 0.000 0.823 182 S HN 0.376 nan 8.310 nan 0.000 0.469 183 A N 1.476 124.008 122.820 -0.480 0.000 1.978 183 A HA 0.054 4.374 4.320 -0.001 0.000 0.220 183 A C 2.256 179.682 177.584 -0.263 0.000 1.170 183 A CA 1.705 53.550 52.037 -0.320 0.000 0.636 183 A CB -1.243 17.587 19.000 -0.282 0.000 0.810 183 A HN 0.524 nan 8.150 nan 0.000 0.448 184 G N -0.532 108.106 108.800 -0.271 0.000 2.404 184 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.214 184 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.214 184 G C 1.565 176.373 174.900 -0.154 0.000 1.189 184 G CA 0.754 45.734 45.100 -0.199 0.000 0.789 184 G HN 0.395 nan 8.290 nan 0.000 0.533 185 L N -0.332 120.777 121.223 -0.191 0.000 1.970 185 L HA -0.062 4.278 4.340 -0.001 0.000 0.212 185 L C 2.847 179.810 176.870 0.156 0.000 1.071 185 L CA 1.681 56.496 54.840 -0.041 0.000 0.751 185 L CB -0.454 41.543 42.059 -0.105 0.000 0.889 185 L HN 0.306 nan 8.230 nan 0.000 0.432 186 F N 0.193 120.164 119.950 0.035 0.000 2.043 186 F HA -0.230 4.297 4.527 -0.000 0.000 0.297 186 F C 0.015 175.828 175.800 0.021 0.000 1.121 186 F CA 0.840 58.873 58.000 0.055 0.000 1.199 186 F CB -1.958 37.084 39.000 0.069 0.000 0.968 186 F HN 0.218 nan 8.300 nan 0.000 0.478 187 P HA -0.193 nan 4.420 nan 0.000 0.217 187 P C 1.456 178.721 177.300 -0.059 0.000 1.148 187 P CA 1.569 64.574 63.100 -0.158 0.000 0.828 187 P CB -0.153 31.159 31.700 -0.647 0.000 0.783 188 I N -0.787 119.806 120.570 0.038 0.000 2.202 188 I HA -0.235 3.935 4.170 -0.001 0.000 0.242 188 I C 2.400 178.599 176.117 0.137 0.000 1.091 188 I CA 1.318 62.709 61.300 0.151 0.000 1.368 188 I CB -0.944 37.206 38.000 0.250 0.000 1.058 188 I HN -0.094 nan 8.210 nan 0.000 0.410 189 A N 0.930 123.802 122.820 0.085 0.000 1.884 189 A HA -0.326 3.993 4.320 -0.001 0.000 0.219 189 A C 1.971 179.458 177.584 -0.162 0.000 1.197 189 A CA 2.535 54.417 52.037 -0.258 0.000 0.637 189 A CB -0.889 18.105 19.000 -0.009 0.000 0.827 189 A HN 0.382 nan 8.150 nan 0.000 0.450 190 D N -0.630 119.759 120.400 -0.018 0.000 2.116 190 D HA -0.169 4.470 4.640 -0.001 0.000 0.193 190 D C 1.808 178.084 176.300 -0.040 0.000 0.998 190 D CA 1.580 55.581 54.000 0.002 0.000 0.836 190 D CB -0.553 40.310 40.800 0.106 0.000 0.951 190 D HN 0.367 nan 8.370 nan 0.000 0.449 191 L N -0.494 120.693 121.223 -0.060 0.000 2.131 191 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 191 L C 1.418 178.101 176.870 -0.312 0.000 1.092 191 L CA 1.605 56.337 54.840 -0.180 0.000 0.759 191 L CB -0.448 41.474 42.059 -0.229 0.000 0.903 191 L HN 0.060 nan 8.230 nan 0.000 0.435 192 Y N -0.476 119.757 120.300 -0.112 0.000 2.468 192 Y HA 0.398 4.948 4.550 -0.001 0.000 0.268 192 Y C 1.776 177.604 175.900 -0.119 0.000 1.177 192 Y CA 0.243 58.281 58.100 -0.104 0.000 1.265 192 Y CB 0.061 38.463 38.460 -0.097 0.000 1.103 192 Y HN 0.247 nan 8.280 nan 0.000 0.522 193 G N -0.117 108.665 108.800 -0.030 0.000 2.184 193 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.264 193 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.264 193 G C 0.588 175.454 174.900 -0.057 0.000 0.975 193 G CA 0.159 45.242 45.100 -0.029 0.000 0.642 193 G HN 0.623 nan 8.290 nan 0.000 0.536 194 A N -0.555 122.167 122.820 -0.162 0.000 2.450 194 A HA 0.935 5.254 4.320 -0.001 0.000 0.281 194 A C 0.667 178.160 177.584 -0.150 0.000 1.372 194 A CA -0.095 51.817 52.037 -0.208 0.000 0.886 194 A CB 0.676 19.362 19.000 -0.523 0.000 1.462 194 A HN 0.535 nan 8.150 nan 0.000 0.514 195 R N -1.831 118.638 120.500 -0.053 0.000 2.744 195 R HA 0.680 5.020 4.340 -0.001 0.000 0.279 195 R C -0.974 175.402 176.300 0.126 0.000 0.977 195 R CA -0.301 55.812 56.100 0.022 0.000 0.906 195 R CB 2.356 32.681 30.300 0.041 0.000 1.197 195 R HN 0.963 nan 8.270 nan 0.000 0.463 196 A N 0.682 123.560 122.820 0.096 0.000 2.587 196 A HA 0.924 5.243 4.320 -0.001 0.000 0.293 196 A C -1.075 176.546 177.584 0.062 0.000 1.087 196 A CA -0.546 51.608 52.037 0.195 0.000 0.692 196 A CB 2.318 21.561 19.000 0.406 0.000 1.291 196 A HN 0.787 nan 8.150 nan 0.000 0.407 197 G N -1.531 107.391 108.800 0.203 0.000 2.608 197 G HA2 0.581 4.540 3.960 -0.001 0.000 0.291 197 G HA3 0.581 4.540 3.960 -0.001 0.000 0.291 197 G C -1.675 173.417 174.900 0.321 0.000 1.425 197 G CA 0.147 45.346 45.100 0.165 0.000 0.787 197 G HN 1.766 nan 8.290 nan 0.000 0.484 198 C N 0.455 119.928 119.300 0.287 0.000 2.551 198 C HA 0.815 5.275 4.460 -0.001 0.000 0.332 198 C C -0.799 174.188 174.990 -0.005 0.000 1.139 198 C CA -0.560 58.587 59.018 0.214 0.000 1.328 198 C CB -0.035 27.949 27.740 0.407 0.000 1.903 198 C HN 0.834 nan 8.230 nan 0.000 0.459 199 I N 5.295 125.822 120.570 -0.071 0.000 2.545 199 I HA 0.784 4.954 4.170 -0.001 0.000 0.292 199 I C -0.722 175.296 176.117 -0.165 0.000 1.040 199 I CA 0.090 61.290 61.300 -0.166 0.000 1.068 199 I CB 1.369 39.301 38.000 -0.112 0.000 1.251 199 I HN 0.775 nan 8.210 nan 0.000 0.424 200 C N 3.943 123.101 119.300 -0.237 0.000 2.888 200 C HA 0.654 5.114 4.460 -0.001 0.000 0.308 200 C C -0.153 174.787 174.990 -0.083 0.000 1.213 200 C CA -0.451 58.480 59.018 -0.145 0.000 1.461 200 C CB 2.053 29.677 27.740 -0.194 0.000 1.934 200 C HN 0.752 nan 8.230 nan 0.000 0.474 201 T N 1.250 115.802 114.554 -0.003 0.000 2.823 201 T HA 0.576 4.925 4.350 -0.001 0.000 0.279 201 T C -0.739 173.989 174.700 0.047 0.000 0.998 201 T CA -0.233 61.885 62.100 0.030 0.000 0.994 201 T CB 0.763 69.677 68.868 0.075 0.000 0.960 201 T HN 0.488 nan 8.240 nan 0.000 0.448 202 V N 5.727 125.673 119.914 0.052 0.000 2.439 202 V HA 0.202 4.322 4.120 -0.001 0.000 0.271 202 V C 1.461 177.597 176.094 0.070 0.000 1.040 202 V CA 0.383 62.719 62.300 0.059 0.000 1.002 202 V CB 0.853 32.713 31.823 0.062 0.000 1.000 202 V HN 1.093 nan 8.190 nan 0.000 0.477 203 S N 1.950 117.691 115.700 0.067 0.000 2.511 203 S HA 0.186 4.655 4.470 -0.001 0.000 0.214 203 S C 0.242 174.891 174.600 0.081 0.000 0.997 203 S CA -0.020 58.223 58.200 0.072 0.000 0.908 203 S CB 0.048 63.289 63.200 0.069 0.000 0.803 203 S HN 0.901 nan 8.310 nan 0.000 0.504 204 D N -0.750 119.693 120.400 0.071 0.000 2.728 204 D HA 0.105 4.745 4.640 -0.001 0.000 0.249 204 D C -1.842 174.474 176.300 0.027 0.000 1.225 204 D CA -0.492 53.553 54.000 0.075 0.000 0.748 204 D CB 0.366 41.214 40.800 0.079 0.000 1.326 204 D HN 0.085 nan 8.370 nan 0.000 0.426 205 H N 1.471 120.507 119.070 -0.058 0.000 2.488 205 H HA 0.206 4.762 4.556 -0.001 0.000 0.322 205 H C 0.872 176.109 175.328 -0.151 0.000 1.078 205 H CA -0.529 55.412 56.048 -0.178 0.000 1.260 205 H CB 1.691 31.186 29.762 -0.445 0.000 1.425 205 H HN 0.476 nan 8.280 nan 0.000 0.471 206 I N 4.162 124.653 120.570 -0.131 0.000 3.428 206 I HA -0.040 4.130 4.170 -0.001 0.000 0.286 206 I C 0.415 176.536 176.117 0.006 0.000 1.287 206 I CA 0.832 62.088 61.300 -0.075 0.000 1.396 206 I CB -0.308 37.611 38.000 -0.136 0.000 1.062 206 I HN 0.500 nan 8.210 nan 0.000 0.471 207 L N 0.245 121.541 121.223 0.122 0.000 2.664 207 L HA 0.164 4.504 4.340 -0.001 0.000 0.233 207 L C 0.717 177.683 176.870 0.161 0.000 1.113 207 L CA 0.109 55.036 54.840 0.145 0.000 0.896 207 L CB -0.102 42.078 42.059 0.201 0.000 1.163 207 L HN 0.554 nan 8.230 nan 0.000 0.497 208 H N -4.139 115.039 119.070 0.180 0.000 3.868 208 H HA 0.434 4.989 4.556 -0.001 0.000 0.349 208 H C -0.674 174.801 175.328 0.245 0.000 1.536 208 H CA -0.775 55.367 56.048 0.156 0.000 1.130 208 H CB 0.551 30.342 29.762 0.049 0.000 1.578 208 H HN -0.041 nan 8.280 nan 0.000 0.809 215 E N 0.442 120.655 120.200 0.022 0.000 2.571 215 E HA 0.083 4.433 4.350 -0.001 0.000 0.222 215 E C -0.258 176.375 176.600 0.055 0.000 0.904 215 E CA 0.676 57.095 56.400 0.033 0.000 1.157 215 E CB 0.916 30.633 29.700 0.029 0.000 1.158 215 E HN 0.747 nan 8.360 nan 0.000 0.540 216 E N 0.994 121.230 120.200 0.059 0.000 3.284 216 E HA 0.321 4.671 4.350 -0.001 0.000 0.277 216 E C 0.179 176.832 176.600 0.088 0.000 1.218 216 E CA -0.501 55.949 56.400 0.083 0.000 0.925 216 E CB 0.893 30.634 29.700 0.070 0.000 1.409 216 E HN -0.113 nan 8.360 nan 0.000 0.388 217 R N 0.997 121.553 120.500 0.094 0.000 3.772 217 R HA -0.324 4.016 4.340 -0.001 0.000 0.480 217 R C 0.719 177.158 176.300 0.231 0.000 0.241 217 R CA 2.553 58.711 56.100 0.098 0.000 1.508 217 R CB -1.368 28.939 30.300 0.010 0.000 0.956 217 R HN 0.435 nan 8.270 nan 0.000 0.583 218 Q N 0.252 120.172 119.800 0.200 0.000 2.624 218 Q HA 0.036 4.375 4.340 -0.001 0.000 0.219 218 Q C 0.774 176.894 176.000 0.200 0.000 0.973 218 Q CA 1.217 57.193 55.803 0.289 0.000 0.983 218 Q CB -0.324 28.519 28.738 0.176 0.000 0.992 218 Q HN 0.346 nan 8.270 nan 0.000 0.574 219 N N -2.213 116.584 118.700 0.161 0.000 2.782 219 N HA -0.015 4.724 4.740 -0.001 0.000 0.244 219 N C 1.348 176.907 175.510 0.082 0.000 1.029 219 N CA 1.120 54.229 53.050 0.098 0.000 0.999 219 N CB -0.008 38.521 38.487 0.070 0.000 1.634 219 N HN 0.209 nan 8.380 nan 0.000 0.478 220 S N 0.336 116.096 115.700 0.099 0.000 2.383 220 S HA -0.089 4.380 4.470 -0.001 0.000 0.227 220 S C 2.038 176.693 174.600 0.091 0.000 1.026 220 S CA 0.683 58.931 58.200 0.079 0.000 0.981 220 S CB -0.902 62.347 63.200 0.083 0.000 0.818 220 S HN 0.405 nan 8.310 nan 0.000 0.472 221 F N 2.213 122.170 119.950 0.012 0.000 2.186 221 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 221 F C 2.634 178.442 175.800 0.013 0.000 1.090 221 F CA 1.453 59.454 58.000 0.002 0.000 1.307 221 F CB -0.486 38.520 39.000 0.011 0.000 1.019 221 F HN 0.233 nan 8.300 nan 0.000 0.489 222 Q N 0.854 120.536 119.800 -0.197 0.000 2.030 222 Q HA -0.272 4.068 4.340 -0.001 0.000 0.204 222 Q C 1.941 177.820 176.000 -0.202 0.000 0.986 222 Q CA 2.428 58.102 55.803 -0.215 0.000 0.843 222 Q CB -0.418 28.333 28.738 0.022 0.000 0.904 222 Q HN 0.659 nan 8.270 nan 0.000 0.420 223 N N 0.058 118.695 118.700 -0.105 0.000 2.069 223 N HA -0.205 4.535 4.740 -0.001 0.000 0.191 223 N C 1.977 177.401 175.510 -0.142 0.000 1.031 223 N CA 1.412 54.409 53.050 -0.087 0.000 0.852 223 N CB -0.220 38.245 38.487 -0.036 0.000 1.018 223 N HN 0.296 nan 8.380 nan 0.000 0.423 224 M N 0.405 119.911 119.600 -0.157 0.000 2.082 224 M HA -0.230 4.250 4.480 -0.001 0.000 0.258 224 M C 1.725 177.859 176.300 -0.276 0.000 1.069 224 M CA 1.574 56.770 55.300 -0.172 0.000 1.102 224 M CB 0.013 32.543 32.600 -0.116 0.000 1.336 224 M HN 0.141 nan 8.290 nan 0.000 0.404 225 M N 0.478 119.803 119.600 -0.459 0.000 2.117 225 M HA -0.166 4.314 4.480 -0.001 0.000 0.262 225 M C 1.929 177.915 176.300 -0.524 0.000 1.065 225 M CA 1.826 56.738 55.300 -0.647 0.000 1.114 225 M CB -1.178 30.718 32.600 -1.173 0.000 1.361 225 M HN 0.297 nan 8.290 nan 0.000 0.408 226 K N 0.013 120.207 120.400 -0.343 0.000 2.057 226 K HA -0.092 4.227 4.320 -0.001 0.000 0.207 226 K C 1.978 178.479 176.600 -0.164 0.000 1.049 226 K CA 1.213 57.387 56.287 -0.188 0.000 0.931 226 K CB -0.301 32.165 32.500 -0.058 0.000 0.714 226 K HN 0.291 nan 8.250 nan 0.000 0.440 227 I N 1.171 121.650 120.570 -0.152 0.000 2.163 227 I HA -0.309 3.861 4.170 -0.001 0.000 0.243 227 I C 2.595 178.629 176.117 -0.139 0.000 1.085 227 I CA 1.267 62.497 61.300 -0.116 0.000 1.347 227 I CB -0.516 37.424 38.000 -0.100 0.000 1.044 227 I HN 0.157 nan 8.210 nan 0.000 0.408 228 A N 1.092 123.799 122.820 -0.187 0.000 1.865 228 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 228 A C 2.315 179.765 177.584 -0.223 0.000 1.191 228 A CA 1.625 53.550 52.037 -0.188 0.000 0.623 228 A CB -0.990 17.882 19.000 -0.212 0.000 0.826 228 A HN 0.372 nan 8.150 nan 0.000 0.444 229 L N -0.676 120.334 121.223 -0.355 0.000 2.046 229 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 229 L C 2.689 179.401 176.870 -0.263 0.000 1.077 229 L CA 1.359 55.884 54.840 -0.524 0.000 0.747 229 L CB -0.526 40.874 42.059 -1.098 0.000 0.896 229 L HN 0.324 nan 8.230 nan 0.000 0.432 230 E N 0.131 120.260 120.200 -0.118 0.000 2.110 230 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 230 E C 2.286 178.885 176.600 -0.002 0.000 0.988 230 E CA 1.381 57.791 56.400 0.017 0.000 0.804 230 E CB -0.266 29.448 29.700 0.023 0.000 0.745 230 E HN 0.486 nan 8.360 nan 0.000 0.458 231 A N 1.466 124.260 122.820 -0.045 0.000 1.898 231 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 231 A C 2.445 180.021 177.584 -0.012 0.000 1.181 231 A CA 1.942 53.959 52.037 -0.034 0.000 0.620 231 A CB -0.602 18.365 19.000 -0.054 0.000 0.819 231 A HN 0.262 nan 8.150 nan 0.000 0.442 232 A N 0.114 122.915 122.820 -0.031 0.000 1.917 232 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 232 A C 1.988 179.610 177.584 0.062 0.000 1.182 232 A CA 1.767 53.804 52.037 -0.000 0.000 0.633 232 A CB -0.532 18.436 19.000 -0.054 0.000 0.819 232 A HN 0.413 nan 8.150 nan 0.000 0.448 233 I N -0.129 120.484 120.570 0.071 0.000 2.226 233 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 233 I C 2.222 178.402 176.117 0.106 0.000 1.100 233 I CA 1.676 63.045 61.300 0.114 0.000 1.374 233 I CB -1.235 36.843 38.000 0.131 0.000 1.057 233 I HN 0.368 nan 8.210 nan 0.000 0.413 234 K N 0.320 120.764 120.400 0.072 0.000 2.148 234 K HA -0.078 4.242 4.320 -0.001 0.000 0.204 234 K C 2.108 178.756 176.600 0.080 0.000 1.050 234 K CA 0.963 57.287 56.287 0.063 0.000 0.942 234 K CB -0.066 32.451 32.500 0.028 0.000 0.724 234 K HN 0.286 nan 8.250 nan 0.000 0.446 235 L N -0.307 120.968 121.223 0.087 0.000 2.270 235 L HA -0.072 4.268 4.340 -0.001 0.000 0.210 235 L C 2.010 178.970 176.870 0.150 0.000 1.104 235 L CA 0.530 55.425 54.840 0.092 0.000 0.804 235 L CB -0.214 41.888 42.059 0.071 0.000 0.937 235 L HN 0.316 nan 8.230 nan 0.000 0.450 236 H N 0.245 119.372 119.070 0.094 0.000 2.842 236 H HA 0.117 4.673 4.556 -0.001 0.000 0.312 236 H C -0.472 175.012 175.328 0.261 0.000 1.137 236 H CA 0.284 56.411 56.048 0.132 0.000 1.176 236 H CB -0.213 29.609 29.762 0.100 0.000 1.361 236 H HN 0.357 nan 8.280 nan 0.000 0.557 237 H N 0.000 119.018 119.070 -0.087 0.000 2.539 237 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 237 H CA 0.000 55.984 56.048 -0.106 0.000 1.023 237 H CB 0.000 29.716 29.762 -0.076 0.000 1.292 237 H HN 0.000 nan 8.280 nan 0.000 0.496