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 1tdf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTTKHSKLLI LGSGPAGYTA AVYAARANLQ PVLITGMEKG GQLTTTTEVE DATA SEQUENCE NWPGDPNDLT GPLLMERMHE HATKFETEII FDHINKVDLQ NRPFRLNGDN DATA SEQUENCE GEYTCDALII ATGASARYLG LPSEEAFKGR GVSACATSDG FFYRNQKVAV DATA SEQUENCE IGGGNTAVEE ALYLSNIASE VHLIHRRDGF RAEKILIKRL MDKVENGNII DATA SEQUENCE LHTNRTLEEV TGDQMGVTGV RLRDTQNSDN IESLDVAGLF VAIGHSPNTA DATA SEQUENCE IFEGQLELEN GYIKVQSGIH GNATQTSIPG VFAAGDVMDH IYRQAITSAG DATA SEQUENCE TGCMAALDAE RYLDGL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.878 174.900 -0.037 0.000 0.946 1 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 2 T N 3.212 117.732 114.554 -0.057 0.000 2.913 2 T HA 0.179 nan 4.350 nan 0.000 0.287 2 T C -0.462 174.170 174.700 -0.114 0.000 1.008 2 T CA 0.082 62.140 62.100 -0.070 0.000 1.067 2 T CB 1.307 70.135 68.868 -0.067 0.000 0.996 2 T HN 0.148 8.352 8.240 -0.059 0.000 0.513 3 T N 4.998 119.502 114.554 -0.083 0.000 2.963 3 T HA 0.265 nan 4.350 nan 0.000 0.328 3 T C -1.678 173.003 174.700 -0.032 0.000 1.048 3 T CA -0.220 61.831 62.100 -0.082 0.000 1.033 3 T CB 0.609 69.461 68.868 -0.026 0.000 1.010 3 T HN 0.144 8.354 8.240 -0.050 0.000 0.469 4 K N 6.911 127.278 120.400 -0.056 0.000 2.234 4 K HA 0.316 nan 4.320 nan 0.000 0.277 4 K C -1.358 175.333 176.600 0.151 0.000 1.038 4 K CA -0.958 55.364 56.287 0.059 0.000 0.888 4 K CB 1.997 34.545 32.500 0.080 0.000 1.091 4 K HN 0.207 8.338 8.250 -0.198 0.000 0.467 5 H N 5.944 125.058 119.070 0.073 0.000 2.467 5 H HA 0.410 nan 4.556 nan 0.000 0.331 5 H C -1.283 174.102 175.328 0.096 0.000 1.120 5 H CA -0.369 55.731 56.048 0.086 0.000 1.270 5 H CB 1.209 31.005 29.762 0.056 0.000 1.466 5 H HN 0.321 8.728 8.280 0.211 0.000 0.504 6 S N 4.806 120.224 115.700 -0.469 0.000 2.549 6 S HA 0.271 nan 4.470 nan 0.000 0.280 6 S C -1.266 173.099 174.600 -0.392 0.000 1.109 6 S CA -2.232 55.817 58.200 -0.252 0.000 0.905 6 S CB 1.601 64.753 63.200 -0.081 0.000 1.081 6 S HN 0.178 8.025 8.310 -0.772 0.000 0.477 7 K N 4.764 125.095 120.400 -0.116 0.000 2.025 7 K HA -0.124 nan 4.320 nan 0.000 0.207 7 K C -1.142 175.476 176.600 0.029 0.000 1.049 7 K CA 3.140 59.423 56.287 -0.006 0.000 0.933 7 K CB 0.613 33.150 32.500 0.061 0.000 0.714 7 K HN 0.574 8.802 8.250 -0.037 0.000 0.438 8 L N -4.318 116.918 121.223 0.023 0.000 2.381 8 L HA 0.529 nan 4.340 nan 0.000 0.274 8 L C -2.547 174.332 176.870 0.014 0.000 0.988 8 L CA -0.999 53.870 54.840 0.048 0.000 0.824 8 L CB 2.628 44.717 42.059 0.050 0.000 1.263 8 L HN -0.781 7.453 8.230 0.006 0.000 0.410 9 L N 6.937 128.174 121.223 0.023 0.000 2.365 9 L HA 0.841 nan 4.340 nan 0.000 0.273 9 L C -2.330 174.526 176.870 -0.023 0.000 1.000 9 L CA -1.326 53.505 54.840 -0.015 0.000 0.819 9 L CB 4.332 46.384 42.059 -0.011 0.000 1.284 9 L HN 0.231 8.498 8.230 0.061 0.000 0.418 10 I N 5.076 125.609 120.570 -0.062 0.000 2.433 10 I HA 0.527 nan 4.170 nan 0.000 0.292 10 I C -1.862 174.188 176.117 -0.111 0.000 1.001 10 I CA -1.248 60.008 61.300 -0.073 0.000 1.119 10 I CB 2.857 40.811 38.000 -0.076 0.000 1.289 10 I HN 0.663 8.824 8.210 -0.082 0.000 0.438 11 L N 7.014 128.180 121.223 -0.094 0.000 2.262 11 L HA 0.616 nan 4.340 nan 0.000 0.288 11 L C -1.155 175.650 176.870 -0.107 0.000 1.035 11 L CA -1.533 53.246 54.840 -0.103 0.000 0.820 11 L CB -0.319 41.713 42.059 -0.045 0.000 1.204 11 L HN 0.583 8.769 8.230 -0.073 0.000 0.424 12 G N 5.490 114.203 108.800 -0.144 0.000 2.841 12 G HA2 -0.146 nan 3.960 nan 0.000 0.684 12 G HA3 -0.146 nan 3.960 nan 0.000 0.684 12 G C -1.750 173.001 174.900 -0.249 0.000 1.273 12 G CA -0.121 44.893 45.100 -0.142 0.000 0.811 12 G HN 0.568 8.758 8.290 -0.167 0.000 0.631 13 S N 3.399 118.942 115.700 -0.262 0.000 2.526 13 S HA 0.204 nan 4.470 nan 0.000 0.245 13 S C -0.101 174.342 174.600 -0.262 0.000 1.103 13 S CA -0.769 57.121 58.200 -0.517 0.000 1.095 13 S CB 0.707 63.678 63.200 -0.382 0.000 0.826 13 S HN -0.198 8.020 8.310 -0.152 0.000 0.468 14 G N 1.363 110.095 108.800 -0.114 0.000 2.532 14 G HA2 0.376 nan 3.960 nan 0.000 0.291 14 G HA3 0.376 nan 3.960 nan 0.000 0.291 14 G C -1.640 173.319 174.900 0.099 0.000 1.349 14 G CA -2.059 43.064 45.100 0.038 0.000 1.038 14 G HN -0.427 7.718 8.290 -0.133 0.065 0.518 15 P HA -0.212 nan 4.420 nan 0.000 0.218 15 P C 0.953 178.334 177.300 0.135 0.000 1.148 15 P CA 2.691 65.877 63.100 0.144 0.000 0.822 15 P CB -0.123 31.641 31.700 0.107 0.000 0.784 16 A N -1.732 121.138 122.820 0.082 0.000 1.898 16 A HA -0.213 nan 4.320 nan 0.000 0.216 16 A C 2.304 179.898 177.584 0.018 0.000 1.181 16 A CA 2.890 54.956 52.037 0.049 0.000 0.620 16 A CB -0.905 18.111 19.000 0.027 0.000 0.819 16 A HN 0.167 8.342 8.150 0.072 0.018 0.442 17 G N -1.087 107.692 108.800 -0.035 0.000 2.402 17 G HA2 -0.262 nan 3.960 nan 0.000 0.216 17 G HA3 -0.262 nan 3.960 nan 0.000 0.216 17 G C 1.560 176.408 174.900 -0.087 0.000 1.162 17 G CA 1.961 46.995 45.100 -0.110 0.000 0.777 17 G HN -0.037 8.230 8.290 -0.038 0.000 0.539 18 Y N 1.056 121.367 120.300 0.018 0.000 2.242 18 Y HA -0.222 nan 4.550 nan 0.000 0.291 18 Y C 2.608 178.519 175.900 0.019 0.000 1.137 18 Y CA 2.864 60.974 58.100 0.018 0.000 1.181 18 Y CB -0.403 38.076 38.460 0.031 0.000 0.989 18 Y HN -0.184 8.097 8.280 0.001 0.000 0.527 19 T N 1.936 116.607 114.554 0.194 0.000 2.857 19 T HA -0.337 nan 4.350 nan 0.000 0.266 19 T C 1.536 176.328 174.700 0.153 0.000 1.048 19 T CA 4.807 67.007 62.100 0.166 0.000 1.139 19 T CB -0.707 68.255 68.868 0.156 0.000 0.874 19 T HN -0.236 8.116 8.240 0.187 0.000 0.455 20 A N 0.388 123.254 122.820 0.077 0.000 1.972 20 A HA -0.229 nan 4.320 nan 0.000 0.219 20 A C 1.421 179.040 177.584 0.057 0.000 1.169 20 A CA 2.927 54.988 52.037 0.041 0.000 0.635 20 A CB -0.870 18.123 19.000 -0.012 0.000 0.810 20 A HN -0.161 8.026 8.150 0.060 0.000 0.446 21 A N -1.906 120.949 122.820 0.058 0.000 1.873 21 A HA -0.227 nan 4.320 nan 0.000 0.215 21 A C 1.851 179.456 177.584 0.035 0.000 1.186 21 A CA 3.148 55.216 52.037 0.051 0.000 0.616 21 A CB -0.475 18.577 19.000 0.087 0.000 0.823 21 A HN -0.315 7.769 8.150 0.067 0.106 0.442 22 V N -3.979 115.940 119.914 0.008 0.000 2.427 22 V HA -0.330 nan 4.120 nan 0.000 0.248 22 V C 1.551 177.494 176.094 -0.253 0.000 1.051 22 V CA 3.349 65.557 62.300 -0.153 0.000 1.048 22 V CB -1.341 30.254 31.823 -0.380 0.000 0.666 22 V HN -0.299 7.921 8.190 0.051 0.000 0.456 23 Y N 0.761 120.969 120.300 -0.154 0.000 2.242 23 Y HA -0.405 nan 4.550 nan 0.000 0.291 23 Y C 1.909 177.736 175.900 -0.123 0.000 1.137 23 Y CA 4.294 62.306 58.100 -0.146 0.000 1.181 23 Y CB -0.448 37.945 38.460 -0.111 0.000 0.989 23 Y HN -0.229 8.171 8.280 0.200 0.000 0.527 24 A N -1.761 121.084 122.820 0.041 0.000 1.929 24 A HA -0.332 nan 4.320 nan 0.000 0.216 24 A C 1.559 179.128 177.584 -0.025 0.000 1.176 24 A CA 2.565 54.606 52.037 0.006 0.000 0.628 24 A CB -0.909 18.097 19.000 0.010 0.000 0.816 24 A HN -0.056 8.132 8.150 0.063 0.000 0.444 25 A N -1.719 121.075 122.820 -0.042 0.000 1.898 25 A HA -0.232 nan 4.320 nan 0.000 0.216 25 A C 2.472 179.998 177.584 -0.097 0.000 1.181 25 A CA 2.824 54.846 52.037 -0.025 0.000 0.620 25 A CB -0.568 18.458 19.000 0.043 0.000 0.819 25 A HN 0.099 8.222 8.150 -0.045 0.000 0.442 26 R N -2.513 117.831 120.500 -0.260 0.000 2.323 26 R HA -0.140 nan 4.340 nan 0.000 0.198 26 R C 0.157 176.354 176.300 -0.172 0.000 0.988 26 R CA 1.577 57.485 56.100 -0.321 0.000 1.041 26 R CB -0.178 29.782 30.300 -0.566 0.000 0.926 26 R HN -0.066 8.021 8.270 -0.304 0.000 0.476 27 A N -2.168 120.592 122.820 -0.101 0.000 2.345 27 A HA 0.097 nan 4.320 nan 0.000 0.225 27 A C -0.482 177.087 177.584 -0.024 0.000 1.243 27 A CA -0.677 51.331 52.037 -0.048 0.000 0.875 27 A CB 0.119 19.108 19.000 -0.019 0.000 0.929 27 A HN -0.567 7.338 8.150 -0.096 0.188 0.502 28 N N -3.279 115.408 118.700 -0.021 0.000 2.754 28 N HA -0.359 nan 4.740 nan 0.000 0.248 28 N C 0.105 175.623 175.510 0.013 0.000 1.093 28 N CA 0.981 54.033 53.050 0.004 0.000 0.699 28 N CB -1.214 37.276 38.487 0.006 0.000 1.016 28 N HN -0.413 7.746 8.380 -0.041 0.196 0.552 29 L N -4.163 117.067 121.223 0.012 0.000 2.567 29 L HA -0.016 nan 4.340 nan 0.000 0.225 29 L C -0.767 176.119 176.870 0.028 0.000 1.119 29 L CA -0.126 54.727 54.840 0.021 0.000 0.871 29 L CB 0.250 42.321 42.059 0.019 0.000 1.036 29 L HN -0.500 7.731 8.230 0.002 0.000 0.459 30 Q N -5.074 114.744 119.800 0.029 0.000 2.454 30 Q HA -0.261 nan 4.340 nan 0.000 0.341 30 Q C -2.338 173.680 176.000 0.030 0.000 1.437 30 Q CA -0.717 55.107 55.803 0.036 0.000 0.935 30 Q CB -1.650 27.111 28.738 0.039 0.000 1.164 30 Q HN 0.078 8.313 8.270 0.027 0.051 0.373 31 P HA 0.166 nan 4.420 nan 0.000 0.271 31 P C -2.090 175.215 177.300 0.007 0.000 1.218 31 P CA -0.400 62.708 63.100 0.014 0.000 0.780 31 P CB 0.856 32.563 31.700 0.011 0.000 0.901 32 V N 1.156 121.065 119.914 -0.009 0.000 2.459 32 V HA 0.659 nan 4.120 nan 0.000 0.295 32 V C -1.567 174.486 176.094 -0.068 0.000 1.029 32 V CA -1.023 61.263 62.300 -0.025 0.000 0.874 32 V CB 1.785 33.602 31.823 -0.011 0.000 0.985 32 V HN -0.039 8.144 8.190 -0.011 0.000 0.438 33 L N 6.862 128.029 121.223 -0.094 0.000 2.341 33 L HA 0.897 nan 4.340 nan 0.000 0.278 33 L C -2.073 174.679 176.870 -0.197 0.000 1.005 33 L CA -1.540 53.215 54.840 -0.143 0.000 0.818 33 L CB 3.696 45.671 42.059 -0.141 0.000 1.259 33 L HN 0.714 8.898 8.230 -0.078 0.000 0.418 34 I N 5.898 126.330 120.570 -0.229 0.000 2.315 34 I HA 0.372 nan 4.170 nan 0.000 0.291 34 I C 0.123 176.116 176.117 -0.208 0.000 1.006 34 I CA -0.265 60.887 61.300 -0.247 0.000 1.265 34 I CB 1.110 38.921 38.000 -0.315 0.000 1.387 34 I HN 0.878 8.960 8.210 -0.213 0.000 0.475 35 T N 4.787 119.220 114.554 -0.202 0.000 2.915 35 T HA -0.049 nan 4.350 nan 0.000 0.269 35 T C 1.258 175.932 174.700 -0.043 0.000 1.071 35 T CA 1.538 63.545 62.100 -0.155 0.000 1.132 35 T CB 0.220 68.992 68.868 -0.160 0.000 0.878 35 T HN 0.726 8.831 8.240 -0.226 0.000 0.479 36 G N 1.361 110.172 108.800 0.019 0.000 2.782 36 G HA2 -0.442 nan 3.960 nan 0.000 0.228 36 G HA3 -0.442 nan 3.960 nan 0.000 0.228 36 G C -0.482 174.577 174.900 0.265 0.000 1.372 36 G CA -0.079 45.125 45.100 0.173 0.000 0.862 36 G HN -0.285 7.962 8.290 -0.012 0.036 0.547 37 M N 0.451 120.263 119.600 0.354 0.000 2.200 37 M HA -0.314 nan 4.480 nan 0.000 0.265 37 M C 0.997 177.360 176.300 0.106 0.000 1.066 37 M CA 3.049 58.417 55.300 0.114 0.000 1.127 37 M CB 0.541 33.097 32.600 -0.073 0.000 1.379 37 M HN -0.227 8.493 8.290 0.717 0.000 0.420 38 E N 0.530 120.800 120.200 0.117 0.000 1.998 38 E HA 0.032 nan 4.350 nan 0.000 0.257 38 E C -1.220 175.441 176.600 0.101 0.000 1.038 38 E CA -1.344 55.113 56.400 0.096 0.000 0.869 38 E CB -0.525 29.229 29.700 0.091 0.000 1.135 38 E HN -0.105 8.345 8.360 0.150 0.000 0.430 39 K N 7.370 127.841 120.400 0.118 0.000 2.363 39 K HA -0.187 nan 4.320 nan 0.000 0.289 39 K C -0.029 176.652 176.600 0.135 0.000 1.063 39 K CA 0.501 56.872 56.287 0.140 0.000 0.967 39 K CB -0.546 32.084 32.500 0.217 0.000 0.987 39 K HN 0.121 8.441 8.250 0.117 0.000 0.473 40 G N 2.516 111.406 108.800 0.150 0.000 2.201 40 G HA2 -0.305 nan 3.960 nan 0.000 0.212 40 G HA3 -0.305 nan 3.960 nan 0.000 0.212 40 G C -0.427 174.551 174.900 0.130 0.000 0.994 40 G CA -0.541 44.671 45.100 0.187 0.000 0.644 40 G HN 0.392 8.750 8.290 0.112 0.000 0.508 41 G N 0.174 109.031 108.800 0.095 0.000 2.698 41 G HA2 -0.418 nan 3.960 nan 0.000 0.233 41 G HA3 -0.418 nan 3.960 nan 0.000 0.233 41 G C 0.358 175.314 174.900 0.094 0.000 1.352 41 G CA -0.221 44.931 45.100 0.085 0.000 0.879 41 G HN -0.379 7.804 8.290 0.089 0.161 0.567 42 Q N 1.064 120.925 119.800 0.101 0.000 2.291 42 Q HA -0.256 nan 4.340 nan 0.000 0.206 42 Q C 2.113 178.182 176.000 0.114 0.000 0.976 42 Q CA 2.839 58.713 55.803 0.118 0.000 0.875 42 Q CB -0.279 28.541 28.738 0.136 0.000 0.927 42 Q HN 0.440 8.768 8.270 0.098 0.000 0.450 43 L N -1.623 119.659 121.223 0.098 0.000 2.275 43 L HA -0.142 nan 4.340 nan 0.000 0.215 43 L C 1.689 178.603 176.870 0.072 0.000 1.119 43 L CA 2.064 56.955 54.840 0.084 0.000 0.790 43 L CB -0.605 41.487 42.059 0.055 0.000 0.919 43 L HN 0.069 8.317 8.230 0.093 0.038 0.443 44 T N -5.609 108.987 114.554 0.070 0.000 3.113 44 T HA -0.112 nan 4.350 nan 0.000 0.263 44 T C 0.903 175.636 174.700 0.056 0.000 1.143 44 T CA 2.492 64.626 62.100 0.057 0.000 1.090 44 T CB -0.479 68.424 68.868 0.058 0.000 0.922 44 T HN -0.315 7.945 8.240 0.079 0.027 0.521 45 T N -2.842 111.756 114.554 0.075 0.000 3.122 45 T HA 0.154 nan 4.350 nan 0.000 0.250 45 T C -0.154 174.594 174.700 0.080 0.000 1.067 45 T CA -0.239 61.903 62.100 0.072 0.000 0.966 45 T CB 0.052 68.980 68.868 0.100 0.000 1.002 45 T HN -0.312 7.807 8.240 0.090 0.174 0.542 46 T N 2.059 116.665 114.554 0.086 0.000 2.930 46 T HA 0.343 nan 4.350 nan 0.000 0.290 46 T C -0.309 174.434 174.700 0.072 0.000 1.052 46 T CA -1.276 60.883 62.100 0.098 0.000 1.017 46 T CB 1.591 70.542 68.868 0.138 0.000 1.137 46 T HN -0.587 7.633 8.240 0.080 0.068 0.511 47 T N 0.154 114.750 114.554 0.070 0.000 2.923 47 T HA 0.194 nan 4.350 nan 0.000 0.180 47 T C -0.768 173.968 174.700 0.060 0.000 0.706 47 T CA 0.027 62.151 62.100 0.041 0.000 2.161 47 T CB 0.897 69.769 68.868 0.006 0.000 2.518 47 T HN 0.194 8.486 8.240 0.087 0.000 0.399 48 E N 1.555 121.783 120.200 0.048 0.000 2.316 48 E HA 0.271 nan 4.350 nan 0.000 0.275 48 E C -0.457 176.287 176.600 0.241 0.000 1.029 48 E CA 0.495 56.959 56.400 0.107 0.000 0.871 48 E CB 0.391 30.122 29.700 0.052 0.000 1.022 48 E HN 0.030 8.382 8.360 -0.013 0.000 0.418 49 V N 5.756 125.798 119.914 0.213 0.000 2.357 49 V HA 0.132 nan 4.120 nan 0.000 0.284 49 V C -1.253 174.986 176.094 0.242 0.000 1.018 49 V CA -0.806 61.635 62.300 0.235 0.000 0.841 49 V CB 0.616 32.541 31.823 0.170 0.000 0.991 49 V HN 0.122 8.295 8.190 0.159 0.112 0.437 50 E N 4.806 125.155 120.200 0.249 0.000 2.995 50 E HA 0.234 nan 4.350 nan 0.000 0.203 50 E C -1.174 175.496 176.600 0.116 0.000 0.980 50 E CA -0.393 56.119 56.400 0.188 0.000 1.172 50 E CB -0.050 29.774 29.700 0.207 0.000 1.088 50 E HN 0.307 8.826 8.360 0.265 0.000 0.463 51 N N -1.544 117.242 118.700 0.143 0.000 2.240 51 N HA -0.014 nan 4.740 nan 0.000 0.240 51 N C -1.343 174.261 175.510 0.156 0.000 1.277 51 N CA -0.597 52.510 53.050 0.093 0.000 0.873 51 N CB -0.221 38.299 38.487 0.056 0.000 1.222 51 N HN -0.179 8.319 8.380 0.197 0.000 0.507 52 W N 2.486 123.808 121.300 0.037 0.000 2.342 52 W HA 0.238 nan 4.660 nan 0.000 0.310 52 W C -2.323 174.212 176.519 0.026 0.000 1.128 52 W CA -3.011 54.355 57.345 0.037 0.000 1.322 52 W CB 0.963 30.455 29.460 0.052 0.000 1.251 52 W HN -0.251 8.132 8.180 0.338 0.000 0.439 53 P HA -0.172 nan 4.420 nan 0.000 0.267 53 P C -0.287 176.868 177.300 -0.241 0.000 1.205 53 P CA 0.519 63.452 63.100 -0.279 0.000 0.765 53 P CB 0.098 31.614 31.700 -0.308 0.000 0.828 54 G N 4.251 113.005 108.800 -0.077 0.000 2.176 54 G HA2 -0.198 nan 3.960 nan 0.000 0.232 54 G HA3 -0.198 nan 3.960 nan 0.000 0.232 54 G C -0.395 174.552 174.900 0.079 0.000 0.986 54 G CA -0.228 44.866 45.100 -0.010 0.000 0.643 54 G HN 0.104 8.360 8.290 -0.056 0.000 0.522 55 D N 1.599 122.077 120.400 0.132 0.000 2.502 55 D HA 0.505 nan 4.640 nan 0.000 0.301 55 D C -1.232 175.149 176.300 0.135 0.000 1.202 55 D CA -1.963 52.142 54.000 0.176 0.000 0.878 55 D CB 1.409 42.394 40.800 0.310 0.000 1.062 55 D HN -0.552 7.827 8.370 0.106 0.055 0.499 56 P HA -0.057 nan 4.420 nan 0.000 0.217 56 P C -0.800 176.555 177.300 0.093 0.000 1.150 56 P CA 0.819 63.967 63.100 0.080 0.000 0.832 56 P CB 0.460 32.194 31.700 0.056 0.000 0.787 57 N N -1.351 117.402 118.700 0.089 0.000 2.321 57 N HA 0.049 nan 4.740 nan 0.000 0.290 57 N C -1.142 174.417 175.510 0.081 0.000 1.212 57 N CA -0.263 52.838 53.050 0.084 0.000 0.767 57 N CB 2.304 40.831 38.487 0.066 0.000 1.494 57 N HN -0.361 8.044 8.380 0.085 0.025 0.479 58 D N -2.594 117.851 120.400 0.075 0.000 2.911 58 D HA -0.443 nan 4.640 nan 0.000 0.227 58 D C -1.173 175.163 176.300 0.060 0.000 1.164 58 D CA 1.275 55.311 54.000 0.060 0.000 0.782 58 D CB -0.726 40.101 40.800 0.045 0.000 1.094 58 D HN 0.274 8.691 8.370 0.079 0.000 0.425 59 L N -0.804 120.468 121.223 0.081 0.000 2.309 59 L HA 0.363 nan 4.340 nan 0.000 0.282 59 L C -1.519 175.393 176.870 0.069 0.000 1.036 59 L CA -0.554 54.328 54.840 0.070 0.000 0.806 59 L CB 2.313 44.428 42.059 0.093 0.000 1.220 59 L HN -0.386 7.876 8.230 0.101 0.029 0.429 60 T N 0.740 115.318 114.554 0.040 0.000 2.924 60 T HA 0.472 nan 4.350 nan 0.000 0.291 60 T C 0.573 175.284 174.700 0.019 0.000 1.045 60 T CA -1.727 60.397 62.100 0.040 0.000 1.015 60 T CB 3.491 72.375 68.868 0.026 0.000 1.103 60 T HN 0.058 8.311 8.240 0.022 0.000 0.496 61 G N 0.870 109.689 108.800 0.033 0.000 2.476 61 G HA2 -0.194 nan 3.960 nan 0.000 0.218 61 G HA3 -0.194 nan 3.960 nan 0.000 0.218 61 G C -1.116 173.783 174.900 -0.001 0.000 1.164 61 G CA 3.016 48.127 45.100 0.018 0.000 0.768 61 G HN 0.241 8.564 8.290 0.055 0.000 0.560 62 P HA -0.247 nan 4.420 nan 0.000 0.216 62 P C 1.092 178.383 177.300 -0.014 0.000 1.153 62 P CA 2.862 65.964 63.100 0.003 0.000 0.858 62 P CB -0.285 31.420 31.700 0.008 0.000 0.789 63 L N -3.915 117.296 121.223 -0.020 0.000 2.141 63 L HA -0.297 nan 4.340 nan 0.000 0.209 63 L C 2.232 179.063 176.870 -0.064 0.000 1.094 63 L CA 2.741 57.563 54.840 -0.030 0.000 0.763 63 L CB -0.480 41.568 42.059 -0.017 0.000 0.908 63 L HN -0.751 7.472 8.230 -0.011 0.000 0.437 64 L N -0.266 120.895 121.223 -0.104 0.000 2.027 64 L HA -0.396 nan 4.340 nan 0.000 0.206 64 L C 2.173 178.938 176.870 -0.175 0.000 1.074 64 L CA 3.272 57.987 54.840 -0.207 0.000 0.745 64 L CB -0.055 41.800 42.059 -0.340 0.000 0.898 64 L HN -0.380 7.800 8.230 -0.083 0.000 0.433 65 M N -3.330 116.207 119.600 -0.104 0.000 2.296 65 M HA -0.283 nan 4.480 nan 0.000 0.265 65 M C 2.698 178.949 176.300 -0.082 0.000 1.064 65 M CA 1.137 56.401 55.300 -0.059 0.000 1.109 65 M CB -1.878 30.742 32.600 0.034 0.000 1.396 65 M HN -0.464 7.779 8.290 -0.080 0.000 0.430 66 E N 0.339 120.506 120.200 -0.054 0.000 2.107 66 E HA -0.294 nan 4.350 nan 0.000 0.191 66 E C 2.596 179.173 176.600 -0.039 0.000 0.982 66 E CA 3.272 59.653 56.400 -0.031 0.000 0.809 66 E CB -0.201 29.487 29.700 -0.019 0.000 0.756 66 E HN -0.366 7.853 8.360 -0.050 0.111 0.459 67 R N -1.412 119.049 120.500 -0.065 0.000 2.092 67 R HA -0.247 nan 4.340 nan 0.000 0.231 67 R C 2.848 179.106 176.300 -0.070 0.000 1.119 67 R CA 3.191 59.256 56.100 -0.059 0.000 0.970 67 R CB -0.036 30.231 30.300 -0.055 0.000 0.864 67 R HN -0.433 7.793 8.270 -0.073 0.000 0.440 68 M N -2.066 117.443 119.600 -0.151 0.000 2.175 68 M HA -0.301 nan 4.480 nan 0.000 0.264 68 M C 2.047 178.016 176.300 -0.551 0.000 1.063 68 M CA 3.777 58.935 55.300 -0.237 0.000 1.119 68 M CB -0.265 32.178 32.600 -0.261 0.000 1.377 68 M HN -0.147 7.962 8.290 -0.166 0.081 0.415 69 H N 0.742 119.357 119.070 -0.759 0.000 2.326 69 H HA -0.327 nan 4.556 nan 0.000 0.301 69 H C 2.032 177.233 175.328 -0.211 0.000 1.081 69 H CA 4.731 60.388 56.048 -0.651 0.000 1.334 69 H CB 0.277 29.843 29.762 -0.327 0.000 1.385 69 H HN -0.173 7.866 8.280 -0.401 0.000 0.504 70 E N -1.340 118.784 120.200 -0.127 0.000 2.118 70 E HA -0.463 nan 4.350 nan 0.000 0.195 70 E C 2.269 178.831 176.600 -0.063 0.000 0.992 70 E CA 3.123 59.472 56.400 -0.085 0.000 0.804 70 E CB -0.202 29.476 29.700 -0.036 0.000 0.741 70 E HN -0.235 8.096 8.360 -0.048 0.000 0.458 71 H N 0.127 119.127 119.070 -0.116 0.000 2.357 71 H HA -0.287 nan 4.556 nan 0.000 0.301 71 H C 1.764 177.119 175.328 0.045 0.000 1.082 71 H CA 2.370 58.412 56.048 -0.011 0.000 1.342 71 H CB 0.466 30.244 29.762 0.027 0.000 1.389 71 H HN -0.352 7.843 8.280 0.027 0.101 0.511 72 A N -2.746 120.120 122.820 0.077 0.000 1.898 72 A HA -0.278 nan 4.320 nan 0.000 0.216 72 A C 1.901 179.505 177.584 0.033 0.000 1.181 72 A CA 3.111 55.197 52.037 0.081 0.000 0.620 72 A CB -0.479 18.593 19.000 0.121 0.000 0.819 72 A HN -0.252 7.869 8.150 -0.048 0.000 0.442 73 T N -3.549 110.935 114.554 -0.116 0.000 2.951 73 T HA -0.249 nan 4.350 nan 0.000 0.268 73 T C 2.489 177.132 174.700 -0.096 0.000 1.073 73 T CA 2.989 65.018 62.100 -0.118 0.000 1.134 73 T CB -0.590 68.154 68.868 -0.205 0.000 0.884 73 T HN -0.248 7.859 8.240 -0.223 0.000 0.479 74 K N 2.297 122.615 120.400 -0.137 0.000 2.147 74 K HA -0.209 nan 4.320 nan 0.000 0.205 74 K C 0.684 176.992 176.600 -0.487 0.000 1.049 74 K CA 2.461 58.557 56.287 -0.317 0.000 0.936 74 K CB 0.084 32.332 32.500 -0.420 0.000 0.722 74 K HN -0.301 7.779 8.250 -0.089 0.116 0.446 75 F N -3.072 116.884 119.950 0.011 0.000 2.660 75 F HA 0.133 nan 4.527 nan 0.000 0.297 75 F C -1.562 174.235 175.800 -0.005 0.000 1.132 75 F CA -0.750 57.251 58.000 0.002 0.000 1.372 75 F CB -0.272 38.725 39.000 -0.005 0.000 1.003 75 F HN -0.890 7.418 8.300 0.041 0.018 0.524 76 E N -4.166 116.071 120.200 0.061 0.000 2.389 76 E HA -0.378 nan 4.350 nan 0.000 0.243 76 E C -0.332 176.302 176.600 0.057 0.000 1.154 76 E CA 0.785 57.212 56.400 0.046 0.000 0.723 76 E CB -2.089 27.637 29.700 0.044 0.000 1.261 76 E HN -0.438 7.710 8.360 -0.012 0.205 0.390 77 T N 0.846 115.436 114.554 0.060 0.000 2.888 77 T HA -0.059 nan 4.350 nan 0.000 0.301 77 T C -0.205 174.513 174.700 0.029 0.000 1.001 77 T CA 1.758 63.886 62.100 0.047 0.000 1.147 77 T CB 0.427 69.329 68.868 0.055 0.000 0.931 77 T HN -0.518 7.762 8.240 0.068 0.000 0.541 78 E N 6.550 126.765 120.200 0.026 0.000 2.129 78 E HA 0.131 nan 4.350 nan 0.000 0.283 78 E C -1.422 175.176 176.600 -0.003 0.000 1.080 78 E CA -0.741 55.675 56.400 0.026 0.000 0.867 78 E CB 1.045 30.767 29.700 0.036 0.000 1.056 78 E HN -0.046 8.330 8.360 0.026 0.000 0.404 79 I N 6.188 126.752 120.570 -0.011 0.000 2.339 79 I HA 0.385 nan 4.170 nan 0.000 0.290 79 I C -0.478 175.545 176.117 -0.157 0.000 0.994 79 I CA -1.052 60.187 61.300 -0.101 0.000 1.191 79 I CB 1.107 39.066 38.000 -0.068 0.000 1.343 79 I HN 0.122 8.345 8.210 0.022 0.000 0.458 80 I N 7.199 127.645 120.570 -0.207 0.000 2.406 80 I HA 0.225 nan 4.170 nan 0.000 0.290 80 I C -1.371 174.619 176.117 -0.211 0.000 0.999 80 I CA -1.273 59.965 61.300 -0.103 0.000 1.124 80 I CB 2.953 40.951 38.000 -0.004 0.000 1.289 80 I HN 0.756 8.833 8.210 -0.221 0.000 0.441 81 F N 6.726 126.717 119.950 0.069 0.000 2.405 81 F HA 0.068 nan 4.527 nan 0.000 0.358 81 F C -0.676 175.169 175.800 0.076 0.000 1.151 81 F CA 0.543 58.581 58.000 0.063 0.000 1.161 81 F CB 0.141 39.178 39.000 0.060 0.000 1.245 81 F HN 0.313 8.831 8.300 0.363 0.000 0.545 82 D N 2.939 123.440 120.400 0.169 0.000 2.692 82 D HA 0.199 nan 4.640 nan 0.000 0.290 82 D C -2.754 173.640 176.300 0.156 0.000 1.281 82 D CA -1.311 52.790 54.000 0.170 0.000 0.804 82 D CB 3.303 44.213 40.800 0.184 0.000 1.331 82 D HN -0.110 8.311 8.370 0.086 0.000 0.432 83 H N -0.852 118.248 119.070 0.050 0.000 2.771 83 H HA 0.317 nan 4.556 nan 0.000 0.361 83 H C -1.236 174.106 175.328 0.022 0.000 1.108 83 H CA -1.217 54.842 56.048 0.019 0.000 1.201 83 H CB 3.319 33.096 29.762 0.025 0.000 1.681 83 H HN 0.107 8.524 8.280 0.228 0.000 0.534 84 I N 4.008 124.482 120.570 -0.159 0.000 2.371 84 I HA -0.088 nan 4.170 nan 0.000 0.290 84 I C -0.473 175.608 176.117 -0.061 0.000 1.028 84 I CA -1.150 60.104 61.300 -0.076 0.000 1.345 84 I CB 0.150 38.074 38.000 -0.126 0.000 1.407 84 I HN 0.270 8.237 8.210 -0.404 0.000 0.501 85 N N 5.836 124.542 118.700 0.009 0.000 2.227 85 N HA 0.091 nan 4.740 nan 0.000 0.196 85 N C -0.535 174.947 175.510 -0.047 0.000 1.142 85 N CA 0.167 53.218 53.050 0.002 0.000 0.887 85 N CB 2.233 40.749 38.487 0.048 0.000 1.022 85 N HN 0.616 9.019 8.380 0.040 0.000 0.500 86 K N -1.039 119.332 120.400 -0.048 0.000 2.546 86 K HA 0.203 nan 4.320 nan 0.000 0.264 86 K C -3.035 173.542 176.600 -0.039 0.000 0.937 86 K CA 0.247 56.504 56.287 -0.051 0.000 0.833 86 K CB 3.617 36.110 32.500 -0.011 0.000 1.378 86 K HN -0.756 7.480 8.250 -0.025 0.000 0.432 87 V N 1.566 121.454 119.914 -0.044 0.000 2.925 87 V HA 0.594 nan 4.120 nan 0.000 0.311 87 V C -1.864 174.258 176.094 0.047 0.000 1.104 87 V CA -1.599 60.706 62.300 0.008 0.000 0.954 87 V CB 3.445 35.248 31.823 -0.033 0.000 1.022 87 V HN 0.329 8.486 8.190 -0.056 0.000 0.427 88 D N 6.309 126.766 120.400 0.095 0.000 2.402 88 D HA 0.289 nan 4.640 nan 0.000 0.252 88 D C -1.010 175.403 176.300 0.189 0.000 1.294 88 D CA -0.085 53.982 54.000 0.112 0.000 0.948 88 D CB 2.048 42.907 40.800 0.098 0.000 1.202 88 D HN 0.499 8.940 8.370 0.119 0.000 0.561 89 L N 4.019 125.339 121.223 0.162 0.000 2.640 89 L HA 0.329 nan 4.340 nan 0.000 0.230 89 L C 0.055 177.088 176.870 0.270 0.000 1.123 89 L CA -0.466 54.494 54.840 0.200 0.000 0.900 89 L CB -0.001 42.030 42.059 -0.046 0.000 1.146 89 L HN 0.571 9.216 8.230 0.112 -0.348 0.484 90 Q N -2.789 117.123 119.800 0.186 0.000 2.319 90 Q HA 0.007 nan 4.340 nan 0.000 0.202 90 Q C -0.470 175.603 176.000 0.122 0.000 0.896 90 Q CA -0.245 55.642 55.803 0.139 0.000 0.942 90 Q CB 0.605 29.393 28.738 0.084 0.000 1.083 90 Q HN -0.605 7.881 8.270 0.156 -0.122 0.510 91 N N -0.398 118.382 118.700 0.133 0.000 2.292 91 N HA 0.266 nan 4.740 nan 0.000 0.303 91 N C -2.097 173.408 175.510 -0.007 0.000 1.140 91 N CA -0.361 52.725 53.050 0.061 0.000 0.788 91 N CB 2.529 41.047 38.487 0.051 0.000 1.361 91 N HN -0.654 7.791 8.380 0.183 0.045 0.489 92 R N 0.139 120.587 120.500 -0.086 0.000 2.445 92 R HA 0.386 nan 4.340 nan 0.000 0.308 92 R C -1.628 174.599 176.300 -0.122 0.000 0.961 92 R CA -2.702 53.267 56.100 -0.219 0.000 0.862 92 R CB 0.063 30.239 30.300 -0.206 0.000 1.144 92 R HN 0.192 8.434 8.270 -0.047 0.000 0.447 93 P HA 0.340 nan 4.420 nan 0.000 0.272 93 P C -1.460 175.767 177.300 -0.123 0.000 1.240 93 P CA -0.316 62.687 63.100 -0.163 0.000 0.791 93 P CB 0.691 32.440 31.700 0.081 0.000 0.978 94 F N -0.690 119.325 119.950 0.109 0.000 2.529 94 F HA -0.106 nan 4.527 nan 0.000 0.365 94 F C -0.017 175.842 175.800 0.099 0.000 1.102 94 F CA 0.660 58.711 58.000 0.085 0.000 1.271 94 F CB 0.246 39.287 39.000 0.068 0.000 1.120 94 F HN -0.225 7.786 8.300 -0.482 0.000 0.579 95 R N 1.125 121.785 120.500 0.267 0.000 2.514 95 R HA 0.817 nan 4.340 nan 0.000 0.301 95 R C -1.708 174.697 176.300 0.175 0.000 0.962 95 R CA -0.966 55.248 56.100 0.190 0.000 0.882 95 R CB 2.069 32.447 30.300 0.129 0.000 1.143 95 R HN 0.408 8.841 8.270 0.271 0.000 0.452 96 L N 2.324 123.659 121.223 0.187 0.000 2.410 96 L HA 0.534 nan 4.340 nan 0.000 0.270 96 L C -2.131 174.864 176.870 0.208 0.000 0.983 96 L CA -0.487 54.458 54.840 0.175 0.000 0.822 96 L CB 2.854 45.021 42.059 0.179 0.000 1.285 96 L HN 0.814 9.168 8.230 0.207 0.000 0.409 97 N N 2.560 121.342 118.700 0.137 0.000 2.417 97 N HA 0.605 nan 4.740 nan 0.000 0.274 97 N C -1.079 174.517 175.510 0.143 0.000 0.987 97 N CA -0.934 52.189 53.050 0.122 0.000 0.912 97 N CB 3.530 42.055 38.487 0.062 0.000 1.177 97 N HN 0.474 8.908 8.380 0.090 0.000 0.490 98 G N 3.718 112.643 108.800 0.208 0.000 2.753 98 G HA2 0.494 nan 3.960 nan 0.000 0.285 98 G HA3 0.494 nan 3.960 nan 0.000 0.285 98 G C -0.448 174.537 174.900 0.142 0.000 1.344 98 G CA -1.244 43.989 45.100 0.220 0.000 1.050 98 G HN 0.539 8.949 8.290 0.201 0.000 0.532 99 D N -1.170 119.317 120.400 0.144 0.000 2.249 99 D HA -0.040 nan 4.640 nan 0.000 0.205 99 D C 0.422 176.772 176.300 0.084 0.000 0.962 99 D CA 2.438 56.496 54.000 0.097 0.000 0.860 99 D CB 0.818 41.673 40.800 0.091 0.000 0.955 99 D HN -0.429 8.266 8.370 0.175 -0.220 0.505 100 N N -1.162 117.609 118.700 0.118 0.000 2.235 100 N HA -0.002 nan 4.740 nan 0.000 0.209 100 N C -1.265 174.259 175.510 0.023 0.000 1.122 100 N CA -0.318 52.787 53.050 0.092 0.000 0.845 100 N CB 0.828 39.402 38.487 0.146 0.000 1.004 100 N HN -0.574 8.280 8.380 0.173 -0.370 0.499 101 G N -1.027 107.751 108.800 -0.036 0.000 2.369 101 G HA2 -0.116 nan 3.960 nan 0.000 0.293 101 G HA3 -0.116 nan 3.960 nan 0.000 0.293 101 G C -3.005 171.698 174.900 -0.329 0.000 1.301 101 G CA -0.380 44.595 45.100 -0.208 0.000 0.913 101 G HN -1.019 7.225 8.290 0.028 0.062 0.540 102 E N -0.585 119.374 120.200 -0.401 0.000 2.202 102 E HA 0.901 nan 4.350 nan 0.000 0.272 102 E C -1.724 174.570 176.600 -0.511 0.000 0.951 102 E CA -2.703 53.523 56.400 -0.291 0.000 0.813 102 E CB 3.764 33.400 29.700 -0.107 0.000 1.151 102 E HN 0.113 8.263 8.360 -0.350 0.000 0.398 103 Y N 2.321 122.656 120.300 0.058 0.000 2.442 103 Y HA 0.535 nan 4.550 nan 0.000 0.344 103 Y C -1.163 174.788 175.900 0.085 0.000 0.976 103 Y CA -1.817 56.320 58.100 0.061 0.000 1.040 103 Y CB 3.806 42.292 38.460 0.043 0.000 1.228 103 Y HN 0.630 8.987 8.280 0.129 0.000 0.451 104 T N -1.586 113.109 114.554 0.235 0.000 2.916 104 T HA 0.796 nan 4.350 nan 0.000 0.292 104 T C -1.716 173.048 174.700 0.107 0.000 1.055 104 T CA -2.661 59.580 62.100 0.235 0.000 1.009 104 T CB 2.796 71.850 68.868 0.309 0.000 1.118 104 T HN 0.555 8.925 8.240 0.217 0.000 0.497 105 C N -1.778 117.598 119.300 0.127 0.000 3.311 105 C HA 0.623 nan 4.460 nan 0.000 0.325 105 C C -0.896 174.182 174.990 0.148 0.000 1.352 105 C CA -1.406 57.605 59.018 -0.011 0.000 1.308 105 C CB 3.603 31.388 27.740 0.075 0.000 1.619 105 C HN 0.110 8.475 8.230 0.225 0.000 0.469 106 D N 0.733 121.216 120.400 0.138 0.000 2.301 106 D HA 0.056 nan 4.640 nan 0.000 0.206 106 D C -0.857 175.668 176.300 0.373 0.000 0.979 106 D CA 2.668 56.781 54.000 0.188 0.000 0.874 106 D CB 1.419 42.338 40.800 0.199 0.000 0.968 106 D HN -0.038 8.357 8.370 0.043 0.000 0.510 107 A N -3.237 119.816 122.820 0.388 0.000 2.486 107 A HA 0.756 nan 4.320 nan 0.000 0.300 107 A C -2.907 174.850 177.584 0.288 0.000 1.048 107 A CA -0.780 51.510 52.037 0.422 0.000 0.696 107 A CB 3.290 22.553 19.000 0.439 0.000 1.278 107 A HN -0.395 7.918 8.150 0.271 0.000 0.405 108 L N 1.758 123.090 121.223 0.181 0.000 2.385 108 L HA 0.958 nan 4.340 nan 0.000 0.273 108 L C -2.426 174.482 176.870 0.063 0.000 0.990 108 L CA -1.405 53.462 54.840 0.046 0.000 0.821 108 L CB 4.235 46.208 42.059 -0.144 0.000 1.279 108 L HN 0.478 8.786 8.230 0.131 0.000 0.412 109 I N 6.069 126.664 120.570 0.040 0.000 2.389 109 I HA 0.449 nan 4.170 nan 0.000 0.288 109 I C -1.368 174.720 176.117 -0.049 0.000 0.999 109 I CA -0.877 60.441 61.300 0.030 0.000 1.129 109 I CB 2.393 40.404 38.000 0.018 0.000 1.288 109 I HN 0.705 8.927 8.210 0.020 0.000 0.444 110 I N 7.534 128.044 120.570 -0.100 0.000 2.312 110 I HA 0.377 nan 4.170 nan 0.000 0.290 110 I C -1.704 174.360 176.117 -0.087 0.000 1.008 110 I CA -0.623 60.595 61.300 -0.137 0.000 1.226 110 I CB 0.728 38.519 38.000 -0.348 0.000 1.371 110 I HN 0.760 8.912 8.210 -0.097 0.000 0.468 111 A N 6.722 129.510 122.820 -0.053 0.000 3.176 111 A HA 0.431 nan 4.320 nan 0.000 0.265 111 A C -1.233 176.340 177.584 -0.018 0.000 0.936 111 A CA 0.189 52.206 52.037 -0.034 0.000 1.033 111 A CB 0.647 19.622 19.000 -0.043 0.000 1.158 111 A HN 0.354 8.474 8.150 -0.049 0.000 0.485 112 T N -5.649 108.909 114.554 0.006 0.000 3.129 112 T HA 0.050 nan 4.350 nan 0.000 0.251 112 T C 0.841 175.564 174.700 0.039 0.000 1.117 112 T CA -1.386 60.729 62.100 0.026 0.000 1.034 112 T CB -0.293 68.622 68.868 0.078 0.000 0.968 112 T HN 0.095 8.337 8.240 0.004 0.000 0.526 113 G N 1.460 110.284 108.800 0.041 0.000 2.796 113 G HA2 -0.335 nan 3.960 nan 0.000 0.226 113 G HA3 -0.335 nan 3.960 nan 0.000 0.226 113 G C -2.629 172.305 174.900 0.057 0.000 1.381 113 G CA -0.206 44.929 45.100 0.059 0.000 0.867 113 G HN -0.086 8.174 8.290 0.033 0.050 0.552 114 A N -1.128 121.743 122.820 0.084 0.000 2.876 114 A HA 0.388 nan 4.320 nan 0.000 0.309 114 A C -1.061 176.643 177.584 0.199 0.000 1.168 114 A CA -0.723 51.373 52.037 0.098 0.000 0.762 114 A CB 1.571 20.642 19.000 0.120 0.000 1.262 114 A HN 0.191 8.399 8.150 0.097 0.000 0.435 115 S N 3.570 119.367 115.700 0.161 0.000 2.549 115 S HA -0.070 nan 4.470 nan 0.000 0.283 115 S C -0.550 174.136 174.600 0.144 0.000 1.320 115 S CA 0.682 58.983 58.200 0.168 0.000 1.058 115 S CB 0.437 63.706 63.200 0.115 0.000 0.882 115 S HN -0.196 8.180 8.310 0.110 0.000 0.498 116 A N 5.654 128.519 122.820 0.076 0.000 2.401 116 A HA 0.243 nan 4.320 nan 0.000 0.259 116 A C -0.818 176.604 177.584 -0.271 0.000 1.103 116 A CA -0.228 51.658 52.037 -0.253 0.000 0.789 116 A CB 0.529 19.334 19.000 -0.325 0.000 1.035 116 A HN -0.027 8.492 8.150 0.144 -0.282 0.491 117 R N 4.020 124.320 120.500 -0.334 0.000 2.500 117 R HA 0.156 nan 4.340 nan 0.000 0.277 117 R C -0.908 175.133 176.300 -0.432 0.000 1.026 117 R CA -0.603 55.366 56.100 -0.219 0.000 1.058 117 R CB 1.259 31.492 30.300 -0.112 0.000 1.078 117 R HN -0.078 7.965 8.270 -0.379 0.000 0.509 118 Y N -1.447 118.850 120.300 -0.005 0.000 2.675 118 Y HA 0.182 nan 4.550 nan 0.000 0.328 118 Y C 0.104 176.010 175.900 0.010 0.000 1.092 118 Y CA -0.709 57.394 58.100 0.005 0.000 1.190 118 Y CB 2.465 40.931 38.460 0.009 0.000 1.350 118 Y HN -0.107 8.256 8.280 0.139 0.000 0.525 119 L N -0.133 121.211 121.223 0.201 0.000 2.313 119 L HA -0.039 nan 4.340 nan 0.000 0.214 119 L C 0.989 177.915 176.870 0.092 0.000 1.119 119 L CA 0.658 55.566 54.840 0.113 0.000 0.809 119 L CB 0.401 42.520 42.059 0.099 0.000 0.933 119 L HN 0.299 9.138 8.230 0.278 -0.442 0.449 120 G N -2.880 105.981 108.800 0.103 0.000 2.157 120 G HA2 -0.389 nan 3.960 nan 0.000 0.239 120 G HA3 -0.389 nan 3.960 nan 0.000 0.239 120 G C -0.256 174.665 174.900 0.035 0.000 0.982 120 G CA 0.083 45.219 45.100 0.059 0.000 0.650 120 G HN -0.449 8.111 8.290 0.146 -0.183 0.527 121 L N 1.894 123.142 121.223 0.040 0.000 2.397 121 L HA 0.318 nan 4.340 nan 0.000 0.271 121 L C -0.523 176.353 176.870 0.010 0.000 1.148 121 L CA -3.224 51.633 54.840 0.027 0.000 0.825 121 L CB -0.405 41.678 42.059 0.040 0.000 1.117 121 L HN -0.664 7.709 8.230 0.060 -0.107 0.456 122 P HA -0.160 nan 4.420 nan 0.000 0.217 122 P C 1.243 178.526 177.300 -0.028 0.000 1.150 122 P CA 2.370 65.456 63.100 -0.023 0.000 0.832 122 P CB 0.015 31.701 31.700 -0.023 0.000 0.787 123 S N -1.213 114.495 115.700 0.013 0.000 2.383 123 S HA -0.373 nan 4.470 nan 0.000 0.227 123 S C 1.586 176.266 174.600 0.134 0.000 1.026 123 S CA 2.771 61.010 58.200 0.066 0.000 0.981 123 S CB -0.846 62.422 63.200 0.115 0.000 0.818 123 S HN 0.362 8.685 8.310 0.022 0.000 0.472 124 E N 2.524 122.779 120.200 0.092 0.000 2.072 124 E HA -0.275 nan 4.350 nan 0.000 0.191 124 E C 1.065 177.673 176.600 0.015 0.000 0.985 124 E CA 2.432 58.886 56.400 0.091 0.000 0.801 124 E CB -0.414 29.331 29.700 0.074 0.000 0.750 124 E HN -0.394 8.004 8.360 0.064 0.000 0.452 125 E N -2.042 118.128 120.200 -0.050 0.000 2.110 125 E HA -0.201 nan 4.350 nan 0.000 0.193 125 E C 2.556 179.075 176.600 -0.136 0.000 0.988 125 E CA 2.260 58.589 56.400 -0.118 0.000 0.804 125 E CB -0.035 29.603 29.700 -0.103 0.000 0.745 125 E HN -0.629 7.713 8.360 -0.029 0.000 0.458 126 A N 0.240 122.959 122.820 -0.169 0.000 1.933 126 A HA -0.158 nan 4.320 nan 0.000 0.218 126 A C 1.175 178.495 177.584 -0.440 0.000 1.175 126 A CA 2.817 54.646 52.037 -0.347 0.000 0.628 126 A CB -0.376 18.311 19.000 -0.523 0.000 0.814 126 A HN -0.226 7.746 8.150 -0.123 0.105 0.444 127 F N -4.796 115.120 119.950 -0.056 0.000 2.639 127 F HA 0.143 nan 4.527 nan 0.000 0.300 127 F C -1.044 174.721 175.800 -0.058 0.000 1.109 127 F CA -1.564 56.406 58.000 -0.050 0.000 1.335 127 F CB -0.259 38.715 39.000 -0.044 0.000 1.014 127 F HN -0.867 7.351 8.300 0.024 0.097 0.537 128 K N 0.489 120.908 120.400 0.031 0.000 2.451 128 K HA -0.295 nan 4.320 nan 0.000 0.280 128 K C 1.125 177.734 176.600 0.015 0.000 1.020 128 K CA 1.737 58.016 56.287 -0.013 0.000 1.008 128 K CB -0.297 32.129 32.500 -0.124 0.000 0.917 128 K HN -0.860 7.311 8.250 -0.034 0.058 0.478 129 G N 5.557 114.381 108.800 0.041 0.000 2.212 129 G HA2 -0.458 nan 3.960 nan 0.000 0.266 129 G HA3 -0.458 nan 3.960 nan 0.000 0.266 129 G C -0.352 174.572 174.900 0.040 0.000 0.978 129 G CA 0.867 45.992 45.100 0.043 0.000 0.632 129 G HN 0.623 8.944 8.290 0.052 0.000 0.537 130 R N 0.373 120.919 120.500 0.077 0.000 2.772 130 R HA 0.321 nan 4.340 nan 0.000 0.358 130 R C -1.217 175.160 176.300 0.128 0.000 1.143 130 R CA -2.309 53.852 56.100 0.101 0.000 1.153 130 R CB -0.182 30.203 30.300 0.141 0.000 1.329 130 R HN -0.380 7.857 8.270 0.094 0.090 0.615 131 G N -1.809 107.049 108.800 0.097 0.000 2.545 131 G HA2 -0.284 nan 3.960 nan 0.000 0.195 131 G HA3 -0.284 nan 3.960 nan 0.000 0.195 131 G C -2.196 172.620 174.900 -0.139 0.000 1.009 131 G CA 0.063 45.170 45.100 0.011 0.000 0.703 131 G HN -0.005 8.345 8.290 0.100 0.000 0.479 132 V N 2.660 122.544 119.914 -0.050 0.000 2.427 132 V HA 0.719 nan 4.120 nan 0.000 0.286 132 V C -1.991 174.079 176.094 -0.041 0.000 1.034 132 V CA -1.080 61.173 62.300 -0.079 0.000 0.893 132 V CB 1.084 32.929 31.823 0.036 0.000 0.982 132 V HN -0.261 7.954 8.190 0.043 0.000 0.452 133 S N 5.275 120.904 115.700 -0.118 0.000 2.618 133 S HA 0.651 nan 4.470 nan 0.000 0.277 133 S C -1.804 172.885 174.600 0.148 0.000 1.138 133 S CA -2.209 56.011 58.200 0.033 0.000 0.844 133 S CB 2.513 65.695 63.200 -0.030 0.000 1.127 133 S HN 0.538 8.701 8.310 -0.245 0.000 0.474 134 A N 1.249 124.211 122.820 0.237 0.000 2.469 134 A HA 0.342 nan 4.320 nan 0.000 0.245 134 A C -1.181 176.538 177.584 0.226 0.000 1.221 134 A CA -0.621 51.507 52.037 0.153 0.000 0.946 134 A CB 0.855 19.834 19.000 -0.034 0.000 1.049 134 A HN 0.497 8.806 8.150 0.266 0.000 0.529 135 C N 0.447 119.942 119.300 0.326 0.000 2.407 135 C HA 0.249 nan 4.460 nan 0.000 0.328 135 C C -0.434 174.750 174.990 0.323 0.000 1.137 135 C CA -1.419 57.763 59.018 0.273 0.000 1.390 135 C CB 0.109 27.986 27.740 0.228 0.000 1.989 135 C HN -0.345 8.108 8.230 0.372 0.000 0.432 136 A N 7.574 130.479 122.820 0.141 0.000 1.929 136 A HA -0.174 nan 4.320 nan 0.000 0.216 136 A C 1.427 178.983 177.584 -0.046 0.000 1.176 136 A CA 3.191 55.172 52.037 -0.094 0.000 0.628 136 A CB 0.076 18.900 19.000 -0.293 0.000 0.816 136 A HN 0.195 8.753 8.150 0.090 -0.354 0.444 137 T N -0.698 113.709 114.554 -0.245 0.000 2.788 137 T HA -0.324 nan 4.350 nan 0.000 0.268 137 T C 2.223 176.926 174.700 0.004 0.000 1.044 137 T CA 4.285 66.182 62.100 -0.338 0.000 1.139 137 T CB -0.584 68.064 68.868 -0.366 0.000 0.867 137 T HN 0.469 8.571 8.240 -0.229 0.000 0.454 138 S N 1.072 116.820 115.700 0.080 0.000 2.362 138 S HA -0.169 nan 4.470 nan 0.000 0.221 138 S C 1.071 175.766 174.600 0.159 0.000 1.032 138 S CA 2.568 60.850 58.200 0.136 0.000 0.973 138 S CB 0.185 63.502 63.200 0.194 0.000 0.849 138 S HN -0.309 8.037 8.310 0.081 0.013 0.465 139 D N -1.331 119.269 120.400 0.333 0.000 2.379 139 D HA 0.266 nan 4.640 nan 0.000 0.208 139 D C 1.944 178.600 176.300 0.593 0.000 1.065 139 D CA 0.578 54.897 54.000 0.532 0.000 0.848 139 D CB 0.404 41.687 40.800 0.804 0.000 0.949 139 D HN -0.532 8.056 8.370 0.362 0.000 0.509 140 G N 0.599 109.655 108.800 0.427 0.000 2.442 140 G HA2 -0.282 nan 3.960 nan 0.000 0.219 140 G HA3 -0.282 nan 3.960 nan 0.000 0.219 140 G C 0.886 175.992 174.900 0.344 0.000 1.141 140 G CA 2.204 47.536 45.100 0.386 0.000 0.763 140 G HN 0.084 8.569 8.290 0.325 0.000 0.554 141 F N 2.255 122.190 119.950 -0.025 0.000 2.451 141 F HA -0.147 nan 4.527 nan 0.000 0.299 141 F C 1.020 176.751 175.800 -0.115 0.000 1.101 141 F CA 0.930 58.861 58.000 -0.115 0.000 1.436 141 F CB 0.193 39.065 39.000 -0.213 0.000 1.074 141 F HN -0.289 8.111 8.300 0.200 0.021 0.553 142 F N -1.902 118.048 119.950 0.001 0.000 2.502 142 F HA -0.261 nan 4.527 nan 0.000 0.298 142 F C 0.608 176.049 175.800 -0.598 0.000 1.111 142 F CA 2.493 60.291 58.000 -0.337 0.000 1.445 142 F CB -0.577 38.142 39.000 -0.468 0.000 1.081 142 F HN -0.642 7.535 8.300 -0.142 0.038 0.558 143 Y N -4.557 115.869 120.300 0.209 0.000 2.751 143 Y HA 0.184 nan 4.550 nan 0.000 0.289 143 Y C -1.228 174.687 175.900 0.025 0.000 1.110 143 Y CA -1.924 56.261 58.100 0.142 0.000 1.251 143 Y CB -0.984 37.627 38.460 0.251 0.000 1.178 143 Y HN -0.700 7.540 8.280 0.191 0.154 0.540 144 R N 1.105 121.567 120.500 -0.064 0.000 2.484 144 R HA -0.329 nan 4.340 nan 0.000 0.293 144 R C -0.279 175.979 176.300 -0.071 0.000 1.023 144 R CA 1.302 57.308 56.100 -0.157 0.000 1.037 144 R CB -0.175 29.839 30.300 -0.477 0.000 0.951 144 R HN -0.658 7.422 8.270 -0.177 0.085 0.418 145 N N 2.350 121.032 118.700 -0.030 0.000 2.741 145 N HA -0.548 nan 4.740 nan 0.000 0.250 145 N C -1.796 173.734 175.510 0.032 0.000 1.115 145 N CA 1.539 54.586 53.050 -0.005 0.000 0.724 145 N CB -0.912 37.561 38.487 -0.023 0.000 1.090 145 N HN 0.515 8.878 8.380 -0.029 0.000 0.558 146 Q N -2.740 117.106 119.800 0.076 0.000 2.495 146 Q HA 0.224 nan 4.340 nan 0.000 0.283 146 Q C -1.718 174.359 176.000 0.129 0.000 1.097 146 Q CA -1.655 54.216 55.803 0.113 0.000 0.836 146 Q CB 3.964 32.808 28.738 0.176 0.000 1.426 146 Q HN -0.517 7.772 8.270 0.086 0.032 0.459 147 K N -0.463 120.018 120.400 0.134 0.000 2.172 147 K HA 0.506 nan 4.320 nan 0.000 0.276 147 K C -1.646 175.051 176.600 0.161 0.000 1.013 147 K CA -0.265 56.119 56.287 0.161 0.000 0.913 147 K CB 1.064 33.669 32.500 0.175 0.000 1.055 147 K HN 0.136 8.459 8.250 0.123 0.000 0.461 148 V N 3.102 123.133 119.914 0.195 0.000 2.962 148 V HA 0.791 nan 4.120 nan 0.000 0.313 148 V C -2.140 174.094 176.094 0.235 0.000 1.099 148 V CA -1.945 60.463 62.300 0.180 0.000 0.971 148 V CB 4.663 36.611 31.823 0.208 0.000 1.028 148 V HN 0.222 8.541 8.190 0.214 0.000 0.430 149 A N 5.084 128.027 122.820 0.206 0.000 2.386 149 A HA 0.890 nan 4.320 nan 0.000 0.311 149 A C -2.378 175.354 177.584 0.247 0.000 1.068 149 A CA -2.044 50.121 52.037 0.214 0.000 0.743 149 A CB 3.174 22.244 19.000 0.117 0.000 1.258 149 A HN 0.573 8.823 8.150 0.166 0.000 0.429 150 V N 2.343 122.391 119.914 0.223 0.000 2.604 150 V HA 0.732 nan 4.120 nan 0.000 0.305 150 V C -1.913 174.290 176.094 0.181 0.000 1.043 150 V CA -1.269 61.159 62.300 0.213 0.000 0.888 150 V CB 2.890 34.800 31.823 0.144 0.000 0.995 150 V HN 0.481 8.801 8.190 0.217 0.000 0.429 151 I N 5.713 126.379 120.570 0.160 0.000 2.436 151 I HA 0.853 nan 4.170 nan 0.000 0.289 151 I C -2.041 174.154 176.117 0.129 0.000 1.010 151 I CA -2.179 59.213 61.300 0.154 0.000 1.098 151 I CB 2.957 41.033 38.000 0.126 0.000 1.266 151 I HN 0.572 8.877 8.210 0.159 0.000 0.434 152 G N 6.654 115.543 108.800 0.148 0.000 2.339 152 G HA2 -0.073 nan 3.960 nan 0.000 0.302 152 G HA3 -0.073 nan 3.960 nan 0.000 0.302 152 G C -2.583 172.278 174.900 -0.065 0.000 1.425 152 G CA 0.583 45.726 45.100 0.072 0.000 0.899 152 G HN 0.356 8.770 8.290 0.207 0.000 0.619 153 G N -2.878 105.766 108.800 -0.260 0.000 2.958 153 G HA2 0.270 nan 3.960 nan 0.000 0.225 153 G HA3 0.270 nan 3.960 nan 0.000 0.225 153 G C -0.840 174.022 174.900 -0.063 0.000 1.036 153 G CA -0.707 44.046 45.100 -0.577 0.000 0.880 153 G HN 0.437 8.663 8.290 -0.106 0.000 0.557 154 G N 0.090 108.885 108.800 -0.008 0.000 2.531 154 G HA2 0.001 nan 3.960 nan 0.000 0.253 154 G HA3 0.001 nan 3.960 nan 0.000 0.253 154 G C -0.206 174.714 174.900 0.033 0.000 1.439 154 G CA -1.018 44.101 45.100 0.032 0.000 1.056 154 G HN -0.307 7.971 8.290 -0.019 0.000 0.555 155 N N 0.512 119.228 118.700 0.026 0.000 2.084 155 N HA -0.293 nan 4.740 nan 0.000 0.190 155 N C 2.337 177.849 175.510 0.002 0.000 1.030 155 N CA 3.710 56.766 53.050 0.011 0.000 0.849 155 N CB -0.406 38.089 38.487 0.012 0.000 1.012 155 N HN 0.548 8.947 8.380 0.031 0.000 0.423 156 T N 1.544 116.112 114.554 0.022 0.000 2.684 156 T HA -0.286 nan 4.350 nan 0.000 0.267 156 T C 1.410 176.115 174.700 0.008 0.000 1.036 156 T CA 4.355 66.472 62.100 0.028 0.000 1.148 156 T CB -0.818 68.094 68.868 0.072 0.000 0.863 156 T HN 0.050 8.312 8.240 0.037 0.000 0.436 157 A N 0.514 123.340 122.820 0.010 0.000 1.902 157 A HA -0.205 nan 4.320 nan 0.000 0.217 157 A C 1.919 179.473 177.584 -0.050 0.000 1.181 157 A CA 3.057 55.096 52.037 0.004 0.000 0.623 157 A CB -1.026 17.992 19.000 0.031 0.000 0.818 157 A HN 0.070 8.231 8.150 0.018 0.000 0.443 158 V N -1.675 118.184 119.914 -0.092 0.000 2.515 158 V HA -0.473 nan 4.120 nan 0.000 0.250 158 V C 2.408 178.442 176.094 -0.100 0.000 1.058 158 V CA 4.247 66.447 62.300 -0.166 0.000 1.064 158 V CB -1.075 30.637 31.823 -0.185 0.000 0.675 158 V HN -0.492 7.663 8.190 -0.058 0.000 0.461 159 E N -0.600 119.565 120.200 -0.059 0.000 2.072 159 E HA -0.363 nan 4.350 nan 0.000 0.191 159 E C 2.558 179.150 176.600 -0.014 0.000 0.985 159 E CA 3.590 59.967 56.400 -0.037 0.000 0.801 159 E CB -0.314 29.359 29.700 -0.045 0.000 0.750 159 E HN -0.091 8.239 8.360 -0.050 0.000 0.452 160 E N -1.060 119.124 120.200 -0.027 0.000 2.106 160 E HA -0.284 nan 4.350 nan 0.000 0.192 160 E C 2.330 178.916 176.600 -0.023 0.000 0.984 160 E CA 2.857 59.240 56.400 -0.029 0.000 0.806 160 E CB -0.369 29.310 29.700 -0.035 0.000 0.750 160 E HN 0.036 8.377 8.360 -0.031 0.000 0.458 161 A N -0.202 122.593 122.820 -0.042 0.000 1.873 161 A HA -0.214 nan 4.320 nan 0.000 0.215 161 A C 2.343 179.894 177.584 -0.054 0.000 1.186 161 A CA 2.984 54.986 52.037 -0.058 0.000 0.616 161 A CB -0.617 18.326 19.000 -0.095 0.000 0.823 161 A HN -0.136 7.984 8.150 -0.050 0.000 0.442 162 L N -2.189 119.006 121.223 -0.047 0.000 2.046 162 L HA -0.325 nan 4.340 nan 0.000 0.208 162 L C 2.455 179.320 176.870 -0.009 0.000 1.077 162 L CA 3.021 57.838 54.840 -0.039 0.000 0.747 162 L CB -0.628 41.410 42.059 -0.036 0.000 0.896 162 L HN -0.303 7.894 8.230 -0.055 0.000 0.432 163 Y N 0.131 120.379 120.300 -0.088 0.000 2.242 163 Y HA -0.355 nan 4.550 nan 0.000 0.291 163 Y C 1.995 177.847 175.900 -0.080 0.000 1.137 163 Y CA 3.597 61.651 58.100 -0.077 0.000 1.181 163 Y CB 0.200 38.611 38.460 -0.082 0.000 0.989 163 Y HN -0.153 8.208 8.280 0.135 0.000 0.527 164 L N -1.562 119.638 121.223 -0.038 0.000 2.313 164 L HA -0.197 nan 4.340 nan 0.000 0.214 164 L C 1.315 178.115 176.870 -0.117 0.000 1.119 164 L CA 0.733 55.507 54.840 -0.111 0.000 0.809 164 L CB -0.763 41.222 42.059 -0.124 0.000 0.933 164 L HN -0.209 7.939 8.230 0.039 0.105 0.449 165 S N -0.647 114.990 115.700 -0.105 0.000 2.507 165 S HA -0.238 nan 4.470 nan 0.000 0.235 165 S C 1.180 175.723 174.600 -0.096 0.000 0.988 165 S CA 2.487 60.634 58.200 -0.089 0.000 0.944 165 S CB -0.655 62.495 63.200 -0.083 0.000 0.762 165 S HN -0.112 8.112 8.310 -0.095 0.029 0.526 166 N N -0.313 118.302 118.700 -0.141 0.000 2.412 166 N HA 0.005 nan 4.740 nan 0.000 0.184 166 N C 0.319 175.765 175.510 -0.107 0.000 1.101 166 N CA 2.011 54.982 53.050 -0.131 0.000 0.881 166 N CB 0.706 39.085 38.487 -0.180 0.000 0.969 166 N HN -0.543 7.676 8.380 -0.191 0.047 0.459 167 I N -1.318 119.189 120.570 -0.105 0.000 3.443 167 I HA 0.051 nan 4.170 nan 0.000 0.277 167 I C -0.998 175.105 176.117 -0.024 0.000 1.169 167 I CA 0.778 62.051 61.300 -0.045 0.000 1.419 167 I CB 1.547 39.532 38.000 -0.024 0.000 1.331 167 I HN -0.290 7.667 8.210 -0.125 0.178 0.458 168 A N -0.520 122.296 122.820 -0.007 0.000 2.322 168 A HA 0.158 nan 4.320 nan 0.000 0.269 168 A C -0.344 177.244 177.584 0.006 0.000 1.094 168 A CA -0.606 51.449 52.037 0.029 0.000 0.807 168 A CB 0.353 19.389 19.000 0.059 0.000 1.047 168 A HN -0.184 7.949 8.150 -0.028 0.000 0.487 169 S N 0.237 115.951 115.700 0.023 0.000 2.402 169 S HA -0.226 nan 4.470 nan 0.000 0.229 169 S C 0.130 174.728 174.600 -0.004 0.000 1.021 169 S CA 1.241 59.447 58.200 0.011 0.000 0.974 169 S CB 0.479 63.695 63.200 0.027 0.000 0.800 169 S HN 0.302 8.739 8.310 0.045 -0.100 0.484 170 E N -3.695 116.505 120.200 -0.001 0.000 2.380 170 E HA 0.331 nan 4.350 nan 0.000 0.281 170 E C -2.466 174.088 176.600 -0.077 0.000 0.999 170 E CA -0.927 55.432 56.400 -0.069 0.000 0.800 170 E CB 3.230 32.871 29.700 -0.098 0.000 1.228 170 E HN -0.763 7.607 8.360 0.033 0.010 0.436 171 V N 0.404 120.220 119.914 -0.163 0.000 2.448 171 V HA 0.510 nan 4.120 nan 0.000 0.295 171 V C -1.232 174.746 176.094 -0.193 0.000 1.025 171 V CA -1.163 61.081 62.300 -0.092 0.000 0.859 171 V CB 2.178 33.966 31.823 -0.058 0.000 0.988 171 V HN 0.417 8.490 8.190 -0.194 0.000 0.431 172 H N 6.703 125.844 119.070 0.119 0.000 2.661 172 H HA 0.486 nan 4.556 nan 0.000 0.290 172 H C -1.226 174.238 175.328 0.228 0.000 1.082 172 H CA -1.427 54.752 56.048 0.217 0.000 1.234 172 H CB 0.620 30.549 29.762 0.278 0.000 1.387 172 H HN 0.609 8.926 8.280 0.234 0.103 0.476 173 L N 5.837 127.212 121.223 0.252 0.000 2.278 173 L HA 0.376 nan 4.340 nan 0.000 0.287 173 L C -2.013 175.083 176.870 0.377 0.000 1.072 173 L CA -0.588 54.393 54.840 0.235 0.000 0.819 173 L CB 1.112 43.220 42.059 0.082 0.000 1.176 173 L HN 0.196 8.512 8.230 0.143 0.000 0.435 174 I N 5.049 125.826 120.570 0.346 0.000 2.377 174 I HA 0.455 nan 4.170 nan 0.000 0.293 174 I C -2.161 174.162 176.117 0.343 0.000 0.987 174 I CA -0.788 60.704 61.300 0.320 0.000 1.185 174 I CB 1.230 39.351 38.000 0.201 0.000 1.341 174 I HN 0.740 9.122 8.210 0.286 0.000 0.455 175 H N 6.483 125.633 119.070 0.133 0.000 3.038 175 H HA 0.416 nan 4.556 nan 0.000 0.362 175 H C -0.624 174.676 175.328 -0.046 0.000 1.167 175 H CA -1.040 55.012 56.048 0.007 0.000 1.197 175 H CB 3.632 33.271 29.762 -0.206 0.000 1.840 175 H HN -0.039 8.402 8.280 0.268 0.000 0.540 176 R N 5.196 125.499 120.500 -0.328 0.000 2.073 176 R HA -0.241 nan 4.340 nan 0.000 0.234 176 R C -0.201 175.821 176.300 -0.465 0.000 1.134 176 R CA 3.093 59.000 56.100 -0.323 0.000 0.952 176 R CB 0.088 30.260 30.300 -0.214 0.000 0.850 176 R HN 0.444 8.648 8.270 -0.111 0.000 0.433 177 R N -3.378 116.574 120.500 -0.913 0.000 2.580 177 R HA 0.120 nan 4.340 nan 0.000 0.267 177 R C -0.279 175.758 176.300 -0.437 0.000 1.125 177 R CA -0.893 54.857 56.100 -0.584 0.000 1.188 177 R CB 0.686 30.689 30.300 -0.495 0.000 1.155 177 R HN -0.593 6.623 8.270 -1.755 0.000 0.586 178 D N -1.793 118.466 120.400 -0.236 0.000 2.358 178 D HA 0.064 nan 4.640 nan 0.000 0.224 178 D C -0.918 175.307 176.300 -0.125 0.000 1.123 178 D CA -0.553 53.359 54.000 -0.147 0.000 0.833 178 D CB 0.148 40.901 40.800 -0.078 0.000 0.946 178 D HN 0.317 8.573 8.370 -0.190 0.000 0.505 179 G N -2.524 106.163 108.800 -0.188 0.000 2.702 179 G HA2 0.164 nan 3.960 nan 0.000 0.296 179 G HA3 0.164 nan 3.960 nan 0.000 0.296 179 G C -2.500 172.296 174.900 -0.174 0.000 1.463 179 G CA 0.006 45.036 45.100 -0.117 0.000 0.890 179 G HN -0.515 7.528 8.290 -0.251 0.097 0.534 180 F N -0.591 119.429 119.950 0.117 0.000 2.385 180 F HA 0.333 nan 4.527 nan 0.000 0.336 180 F C 0.591 176.406 175.800 0.025 0.000 1.100 180 F CA -0.728 57.291 58.000 0.031 0.000 1.116 180 F CB 1.690 40.677 39.000 -0.021 0.000 1.166 180 F HN 0.164 8.619 8.300 0.259 0.000 0.511 181 R N 2.456 123.051 120.500 0.159 0.000 3.463 181 R HA 0.254 nan 4.340 nan 0.000 0.303 181 R C -1.783 174.567 176.300 0.083 0.000 1.370 181 R CA -0.971 55.189 56.100 0.099 0.000 1.524 181 R CB -1.575 28.768 30.300 0.072 0.000 1.389 181 R HN 0.358 8.707 8.270 0.132 0.000 0.640 182 A N -0.647 122.228 122.820 0.092 0.000 2.344 182 A HA 0.235 nan 4.320 nan 0.000 0.307 182 A C -0.701 176.902 177.584 0.033 0.000 1.151 182 A CA -1.783 50.284 52.037 0.049 0.000 0.842 182 A CB 1.461 20.479 19.000 0.029 0.000 1.350 182 A HN -0.678 7.482 8.150 0.126 0.065 0.459 183 E N -0.798 119.410 120.200 0.014 0.000 2.437 183 E HA -0.185 nan 4.350 nan 0.000 0.263 183 E C 0.529 177.132 176.600 0.006 0.000 1.030 183 E CA -0.092 56.312 56.400 0.007 0.000 0.934 183 E CB 0.655 30.353 29.700 -0.003 0.000 0.943 183 E HN -0.003 8.499 8.360 0.008 -0.137 0.444 184 K N 3.066 123.470 120.400 0.007 0.000 2.113 184 K HA -0.282 nan 4.320 nan 0.000 0.208 184 K C 1.696 178.295 176.600 -0.003 0.000 1.047 184 K CA 2.882 59.173 56.287 0.006 0.000 0.928 184 K CB -0.714 31.790 32.500 0.006 0.000 0.716 184 K HN 0.624 8.878 8.250 0.008 0.000 0.446 185 I N -1.681 118.884 120.570 -0.008 0.000 2.439 185 I HA -0.197 nan 4.170 nan 0.000 0.251 185 I C 1.209 177.312 176.117 -0.023 0.000 1.139 185 I CA 1.324 62.615 61.300 -0.015 0.000 1.438 185 I CB -0.231 37.760 38.000 -0.015 0.000 1.085 185 I HN -0.371 7.817 8.210 -0.007 0.018 0.427 186 L N -0.290 120.918 121.223 -0.026 0.000 2.056 186 L HA -0.318 nan 4.340 nan 0.000 0.207 186 L C 2.199 179.036 176.870 -0.055 0.000 1.078 186 L CA 3.453 58.268 54.840 -0.042 0.000 0.749 186 L CB -0.295 41.739 42.059 -0.042 0.000 0.901 186 L HN -0.861 7.272 8.230 -0.020 0.085 0.433 187 I N -1.835 118.713 120.570 -0.036 0.000 2.394 187 I HA -0.594 nan 4.170 nan 0.000 0.251 187 I C 1.651 177.750 176.117 -0.030 0.000 1.136 187 I CA 4.062 65.341 61.300 -0.033 0.000 1.425 187 I CB -0.451 37.557 38.000 0.014 0.000 1.079 187 I HN -0.121 8.077 8.210 -0.019 0.000 0.425 188 K N 0.509 120.896 120.400 -0.021 0.000 2.002 188 K HA -0.364 nan 4.320 nan 0.000 0.209 188 K C 2.029 178.611 176.600 -0.030 0.000 1.048 188 K CA 3.573 59.848 56.287 -0.019 0.000 0.930 188 K CB -0.366 32.126 32.500 -0.014 0.000 0.714 188 K HN -0.486 7.753 8.250 -0.018 0.000 0.438 189 R N -1.165 119.313 120.500 -0.038 0.000 2.115 189 R HA -0.240 nan 4.340 nan 0.000 0.230 189 R C 2.344 178.608 176.300 -0.060 0.000 1.111 189 R CA 2.653 58.726 56.100 -0.044 0.000 0.976 189 R CB -0.162 30.113 30.300 -0.042 0.000 0.870 189 R HN -0.691 7.557 8.270 -0.036 0.000 0.445 190 L N 1.029 122.204 121.223 -0.079 0.000 1.994 190 L HA -0.277 nan 4.340 nan 0.000 0.208 190 L C 1.985 178.802 176.870 -0.088 0.000 1.071 190 L CA 3.238 58.009 54.840 -0.114 0.000 0.745 190 L CB -0.248 41.703 42.059 -0.180 0.000 0.892 190 L HN -0.098 7.992 8.230 -0.075 0.095 0.431 191 M N -3.301 116.263 119.600 -0.060 0.000 2.279 191 M HA -0.329 nan 4.480 nan 0.000 0.264 191 M C 2.595 178.874 176.300 -0.035 0.000 1.062 191 M CA 1.259 56.537 55.300 -0.037 0.000 1.099 191 M CB -1.882 30.709 32.600 -0.014 0.000 1.394 191 M HN -0.042 8.215 8.290 -0.054 0.000 0.426 192 D N 0.670 121.047 120.400 -0.037 0.000 2.123 192 D HA -0.218 nan 4.640 nan 0.000 0.200 192 D C 2.418 178.694 176.300 -0.040 0.000 0.976 192 D CA 3.489 57.469 54.000 -0.033 0.000 0.831 192 D CB -0.716 40.065 40.800 -0.031 0.000 0.974 192 D HN -0.219 8.016 8.370 -0.040 0.111 0.469 193 K N -0.504 119.864 120.400 -0.053 0.000 2.288 193 K HA -0.115 nan 4.320 nan 0.000 0.201 193 K C 2.757 179.319 176.600 -0.063 0.000 1.048 193 K CA 2.754 59.005 56.287 -0.059 0.000 0.956 193 K CB 0.050 32.508 32.500 -0.071 0.000 0.746 193 K HN -0.407 7.730 8.250 -0.057 0.078 0.461 194 V N 0.393 120.269 119.914 -0.062 0.000 2.323 194 V HA -0.280 nan 4.120 nan 0.000 0.244 194 V C 2.687 178.755 176.094 -0.043 0.000 1.041 194 V CA 4.038 66.303 62.300 -0.059 0.000 1.025 194 V CB -0.576 31.216 31.823 -0.052 0.000 0.656 194 V HN 0.039 8.061 8.190 -0.061 0.132 0.451 195 E N -0.548 119.633 120.200 -0.033 0.000 2.008 195 E HA -0.098 nan 4.350 nan 0.000 0.191 195 E C 1.451 178.036 176.600 -0.024 0.000 0.986 195 E CA 2.099 58.484 56.400 -0.024 0.000 0.807 195 E CB -0.019 29.671 29.700 -0.018 0.000 0.766 195 E HN -0.075 8.265 8.360 -0.034 0.000 0.450 196 N N -0.967 117.718 118.700 -0.026 0.000 2.466 196 N HA 0.020 nan 4.740 nan 0.000 0.251 196 N C -0.524 174.967 175.510 -0.030 0.000 1.164 196 N CA -0.013 53.022 53.050 -0.025 0.000 0.888 196 N CB -0.013 38.461 38.487 -0.022 0.000 1.177 196 N HN -0.199 8.165 8.380 -0.027 0.000 0.498 197 G N 0.048 108.826 108.800 -0.036 0.000 2.539 197 G HA2 -0.028 nan 3.960 nan 0.000 0.138 197 G HA3 -0.028 nan 3.960 nan 0.000 0.138 197 G C -1.152 173.716 174.900 -0.054 0.000 1.148 197 G CA 0.323 45.398 45.100 -0.042 0.000 1.057 197 G HN -0.819 7.375 8.290 -0.037 0.074 0.511 198 N N 1.659 120.322 118.700 -0.062 0.000 2.453 198 N HA -0.025 nan 4.740 nan 0.000 0.183 198 N C -0.767 174.675 175.510 -0.112 0.000 1.041 198 N CA 1.524 54.527 53.050 -0.078 0.000 0.900 198 N CB 0.576 39.022 38.487 -0.070 0.000 0.961 198 N HN 0.229 8.575 8.380 -0.057 0.000 0.443 199 I N -0.955 119.548 120.570 -0.112 0.000 2.321 199 I HA 0.169 nan 4.170 nan 0.000 0.291 199 I C -0.938 175.088 176.117 -0.151 0.000 0.998 199 I CA -0.466 60.751 61.300 -0.138 0.000 1.227 199 I CB 0.678 38.606 38.000 -0.119 0.000 1.368 199 I HN -0.618 7.432 8.210 -0.094 0.103 0.466 200 I N 8.624 129.063 120.570 -0.218 0.000 2.331 200 I HA 0.078 nan 4.170 nan 0.000 0.292 200 I C -1.690 174.281 176.117 -0.244 0.000 0.998 200 I CA -0.891 60.277 61.300 -0.220 0.000 1.267 200 I CB 1.707 39.567 38.000 -0.233 0.000 1.386 200 I HN 0.752 8.781 8.210 -0.302 0.000 0.476 201 L N 8.295 129.381 121.223 -0.229 0.000 2.326 201 L HA 0.224 nan 4.340 nan 0.000 0.278 201 L C -0.360 176.331 176.870 -0.299 0.000 1.092 201 L CA -0.029 54.730 54.840 -0.134 0.000 0.810 201 L CB 0.658 42.731 42.059 0.023 0.000 1.153 201 L HN 0.240 8.363 8.230 -0.178 0.000 0.439 202 H N 2.867 122.053 119.070 0.193 0.000 2.439 202 H HA 0.281 nan 4.556 nan 0.000 0.230 202 H C -0.826 174.580 175.328 0.129 0.000 1.420 202 H CA -1.321 54.814 56.048 0.145 0.000 1.305 202 H CB 0.667 30.511 29.762 0.136 0.000 1.667 202 H HN 0.665 9.076 8.280 0.217 0.000 0.515 203 T N -3.212 111.443 114.554 0.168 0.000 2.860 203 T HA -0.116 nan 4.350 nan 0.000 0.299 203 T C 0.158 174.868 174.700 0.016 0.000 1.045 203 T CA -0.167 61.966 62.100 0.056 0.000 1.071 203 T CB 0.249 69.117 68.868 -0.001 0.000 0.985 203 T HN -0.229 8.098 8.240 0.144 0.000 0.537 204 N N -2.141 116.516 118.700 -0.071 0.000 2.735 204 N HA -0.486 nan 4.740 nan 0.000 0.248 204 N C -1.330 174.165 175.510 -0.025 0.000 1.083 204 N CA 1.810 54.819 53.050 -0.068 0.000 0.703 204 N CB -0.330 38.131 38.487 -0.044 0.000 1.005 204 N HN 0.129 8.415 8.380 -0.157 0.000 0.550 205 R N -3.431 117.065 120.500 -0.006 0.000 2.750 205 R HA 0.543 nan 4.340 nan 0.000 0.281 205 R C -0.653 175.652 176.300 0.007 0.000 0.972 205 R CA -1.997 54.111 56.100 0.013 0.000 0.912 205 R CB 2.812 33.140 30.300 0.047 0.000 1.187 205 R HN -0.363 7.877 8.270 -0.012 0.024 0.464 206 T N -1.014 113.542 114.554 0.003 0.000 2.887 206 T HA 0.317 nan 4.350 nan 0.000 0.288 206 T C -1.308 173.399 174.700 0.011 0.000 1.021 206 T CA -2.011 60.095 62.100 0.010 0.000 1.000 206 T CB 2.558 71.427 68.868 0.002 0.000 1.034 206 T HN 0.076 8.315 8.240 -0.002 0.000 0.467 207 L N 3.238 124.474 121.223 0.022 0.000 2.361 207 L HA 0.149 nan 4.340 nan 0.000 0.278 207 L C -0.367 176.512 176.870 0.014 0.000 1.113 207 L CA 0.272 55.121 54.840 0.015 0.000 0.849 207 L CB 0.354 42.430 42.059 0.028 0.000 1.155 207 L HN 0.466 8.716 8.230 0.034 0.000 0.452 208 E N 6.482 126.685 120.200 0.005 0.000 2.099 208 E HA 0.043 nan 4.350 nan 0.000 0.191 208 E C -0.176 176.432 176.600 0.014 0.000 0.962 208 E CA 1.549 57.953 56.400 0.007 0.000 0.826 208 E CB 1.456 31.155 29.700 0.000 0.000 0.788 208 E HN 0.488 8.846 8.360 -0.004 0.000 0.461 209 E N -2.919 117.287 120.200 0.011 0.000 2.363 209 E HA 0.167 nan 4.350 nan 0.000 0.281 209 E C -2.470 174.141 176.600 0.018 0.000 0.953 209 E CA -0.830 55.584 56.400 0.024 0.000 0.778 209 E CB 3.820 33.533 29.700 0.022 0.000 1.220 209 E HN -0.726 7.634 8.360 0.000 0.000 0.431 210 V N 4.729 124.674 119.914 0.052 0.000 2.328 210 V HA 0.496 nan 4.120 nan 0.000 0.278 210 V C -0.454 175.669 176.094 0.048 0.000 1.021 210 V CA -0.597 61.716 62.300 0.021 0.000 0.838 210 V CB -0.185 31.684 31.823 0.077 0.000 0.999 210 V HN -0.116 8.125 8.190 0.086 0.000 0.447 211 T N 4.018 118.533 114.554 -0.066 0.000 2.944 211 T HA 0.442 nan 4.350 nan 0.000 0.284 211 T C -1.279 173.243 174.700 -0.296 0.000 1.010 211 T CA -2.880 59.194 62.100 -0.043 0.000 1.025 211 T CB 2.540 71.393 68.868 -0.025 0.000 1.079 211 T HN 0.147 8.230 8.240 -0.099 0.098 0.516 212 G N 0.308 109.009 108.800 -0.164 0.000 2.430 212 G HA2 0.307 nan 3.960 nan 0.000 0.300 212 G HA3 0.307 nan 3.960 nan 0.000 0.300 212 G C -2.298 172.654 174.900 0.087 0.000 1.330 212 G CA 0.548 45.488 45.100 -0.267 0.000 0.813 212 G HN -0.371 7.966 8.290 0.078 0.000 0.487 213 D N -2.035 118.413 120.400 0.080 0.000 2.607 213 D HA 0.244 nan 4.640 nan 0.000 0.253 213 D C 0.100 176.503 176.300 0.171 0.000 1.171 213 D CA -0.757 53.313 54.000 0.117 0.000 1.084 213 D CB 1.228 42.058 40.800 0.050 0.000 1.203 213 D HN -0.068 8.299 8.370 -0.005 0.000 0.629 214 Q N -3.031 116.829 119.800 0.099 0.000 2.084 214 Q HA -0.167 nan 4.340 nan 0.000 0.202 214 Q C 0.886 176.939 176.000 0.088 0.000 0.978 214 Q CA 2.378 58.228 55.803 0.080 0.000 0.844 214 Q CB 0.009 28.773 28.738 0.042 0.000 0.898 214 Q HN 0.219 8.530 8.270 0.070 0.000 0.426 215 M N -3.666 115.977 119.600 0.073 0.000 2.419 215 M HA -0.059 nan 4.480 nan 0.000 0.264 215 M C 0.528 176.880 176.300 0.087 0.000 1.082 215 M CA 0.465 55.801 55.300 0.059 0.000 1.119 215 M CB 0.969 33.588 32.600 0.031 0.000 1.398 215 M HN -0.589 7.864 8.290 0.061 -0.127 0.453 216 G N -4.121 104.750 108.800 0.117 0.000 2.350 216 G HA2 -0.117 nan 3.960 nan 0.000 0.282 216 G HA3 -0.117 nan 3.960 nan 0.000 0.282 216 G C -1.928 172.848 174.900 -0.207 0.000 1.314 216 G CA -0.773 44.382 45.100 0.090 0.000 0.915 216 G HN -0.731 7.830 8.290 0.119 -0.200 0.499 217 V N -0.304 119.347 119.914 -0.438 0.000 2.720 217 V HA -0.282 nan 4.120 nan 0.000 0.307 217 V C 0.283 176.202 176.094 -0.292 0.000 1.071 217 V CA 2.130 64.077 62.300 -0.589 0.000 1.199 217 V CB -0.771 30.792 31.823 -0.433 0.000 0.900 217 V HN -0.154 7.874 8.190 -0.271 0.000 0.494 218 T N 1.910 116.298 114.554 -0.277 0.000 3.009 218 T HA 0.327 nan 4.350 nan 0.000 0.267 218 T C -0.151 174.472 174.700 -0.128 0.000 0.942 218 T CA -0.305 61.708 62.100 -0.145 0.000 0.883 218 T CB 1.860 70.668 68.868 -0.100 0.000 1.192 218 T HN 0.586 8.499 8.240 -0.371 0.104 0.524 219 G N 1.134 109.835 108.800 -0.165 0.000 2.495 219 G HA2 0.383 nan 3.960 nan 0.000 0.294 219 G HA3 0.383 nan 3.960 nan 0.000 0.294 219 G C -3.495 171.325 174.900 -0.132 0.000 1.397 219 G CA 0.723 45.745 45.100 -0.130 0.000 0.790 219 G HN -0.648 7.503 8.290 -0.231 0.000 0.486 220 V N -0.986 118.861 119.914 -0.112 0.000 2.851 220 V HA 0.587 nan 4.120 nan 0.000 0.307 220 V C -1.942 174.100 176.094 -0.086 0.000 1.129 220 V CA -0.641 61.603 62.300 -0.094 0.000 0.932 220 V CB 4.398 36.160 31.823 -0.100 0.000 1.024 220 V HN 0.111 8.232 8.190 -0.115 0.000 0.426 221 R N 4.918 125.383 120.500 -0.058 0.000 2.338 221 R HA 0.785 nan 4.340 nan 0.000 0.317 221 R C -1.668 174.605 176.300 -0.045 0.000 0.968 221 R CA -1.484 54.586 56.100 -0.051 0.000 0.849 221 R CB 1.888 32.170 30.300 -0.029 0.000 1.128 221 R HN 0.480 8.724 8.270 -0.042 0.000 0.448 222 L N 2.382 123.572 121.223 -0.056 0.000 2.304 222 L HA 0.892 nan 4.340 nan 0.000 0.268 222 L C -0.876 175.978 176.870 -0.026 0.000 1.010 222 L CA -2.231 52.584 54.840 -0.042 0.000 0.813 222 L CB 1.778 43.800 42.059 -0.062 0.000 1.315 222 L HN 0.250 8.329 8.230 -0.068 0.110 0.445 223 R N -1.874 118.618 120.500 -0.014 0.000 2.781 223 R HA 0.322 nan 4.340 nan 0.000 0.269 223 R C -2.232 174.064 176.300 -0.006 0.000 1.025 223 R CA -1.417 54.677 56.100 -0.009 0.000 0.914 223 R CB 3.122 33.417 30.300 -0.008 0.000 1.236 223 R HN 0.040 8.304 8.270 -0.011 0.000 0.465 224 D N -2.676 117.721 120.400 -0.006 0.000 10.890 224 D HA -0.358 nan 4.640 nan 0.000 0.359 224 D C -2.003 174.295 176.300 -0.004 0.000 3.118 224 D CA 1.158 55.154 54.000 -0.007 0.000 2.613 224 D CB 0.643 41.435 40.800 -0.013 0.000 1.178 224 D HN -0.122 8.245 8.370 -0.005 0.000 0.941 225 T N -0.869 113.681 114.554 -0.007 0.000 2.647 225 T HA 0.239 nan 4.350 nan 0.000 0.295 225 T C -1.716 172.975 174.700 -0.015 0.000 1.126 225 T CA -1.380 60.716 62.100 -0.006 0.000 1.040 225 T CB 2.458 71.328 68.868 0.004 0.000 1.472 225 T HN -0.245 7.990 8.240 -0.008 0.000 0.500 226 Q N 1.831 121.620 119.800 -0.017 0.000 2.301 226 Q HA -0.222 nan 4.340 nan 0.000 0.262 226 Q C -0.178 175.814 176.000 -0.013 0.000 1.168 226 Q CA 1.118 56.908 55.803 -0.021 0.000 0.908 226 Q CB -0.263 28.463 28.738 -0.021 0.000 1.348 226 Q HN 0.379 8.640 8.270 -0.014 0.000 0.441 227 N N 5.199 123.891 118.700 -0.014 0.000 2.525 227 N HA -0.410 nan 4.740 nan 0.000 0.283 227 N C -1.999 173.507 175.510 -0.006 0.000 1.259 227 N CA 0.768 53.812 53.050 -0.010 0.000 0.689 227 N CB -0.027 38.455 38.487 -0.009 0.000 0.899 227 N HN 0.272 8.642 8.380 -0.017 0.000 0.541 228 S N 0.209 115.905 115.700 -0.006 0.000 2.708 228 S HA -0.112 nan 4.470 nan 0.000 0.274 228 S C -2.672 171.925 174.600 -0.004 0.000 0.927 228 S CA -0.060 58.138 58.200 -0.004 0.000 1.002 228 S CB 1.160 64.360 63.200 -0.001 0.000 1.265 228 S HN -0.028 8.277 8.310 -0.008 0.000 0.457 229 D N 1.317 121.715 120.400 -0.003 0.000 2.400 229 D HA 0.305 nan 4.640 nan 0.000 0.272 229 D C -1.002 175.297 176.300 -0.002 0.000 1.220 229 D CA -0.199 53.799 54.000 -0.003 0.000 0.897 229 D CB 0.231 41.029 40.800 -0.004 0.000 1.134 229 D HN 0.129 8.497 8.370 -0.002 0.000 0.507 230 N N 3.832 122.532 118.700 -0.000 0.000 2.333 230 N HA -0.073 nan 4.740 nan 0.000 0.178 230 N C -0.717 174.792 175.510 -0.001 0.000 1.018 230 N CA 0.811 53.862 53.050 0.002 0.000 0.882 230 N CB 0.352 38.843 38.487 0.007 0.000 0.984 230 N HN 0.503 8.883 8.380 0.000 0.000 0.434 231 I N -0.918 119.649 120.570 -0.005 0.000 7.623 231 I HA -0.343 nan 4.170 nan 0.000 0.126 231 I C -1.192 174.915 176.117 -0.016 0.000 1.671 231 I CA 0.978 62.271 61.300 -0.011 0.000 2.292 231 I CB -0.446 37.548 38.000 -0.010 0.000 3.366 231 I HN -0.309 7.898 8.210 -0.004 0.000 0.240 232 E N 8.145 128.329 120.200 -0.027 0.000 2.280 232 E HA 0.252 nan 4.350 nan 0.000 0.264 232 E C -1.314 175.249 176.600 -0.062 0.000 1.064 232 E CA -1.057 55.317 56.400 -0.042 0.000 0.900 232 E CB 2.107 31.769 29.700 -0.063 0.000 1.123 232 E HN -0.121 8.134 8.360 -0.027 0.089 0.418 233 S N -0.105 115.551 115.700 -0.072 0.000 2.614 233 S HA 0.604 nan 4.470 nan 0.000 0.288 233 S C -1.493 173.038 174.600 -0.116 0.000 1.137 233 S CA -0.880 57.270 58.200 -0.083 0.000 0.992 233 S CB 0.892 64.059 63.200 -0.055 0.000 1.026 233 S HN 0.067 8.339 8.310 -0.063 0.000 0.486 234 L N 6.005 127.135 121.223 -0.155 0.000 2.346 234 L HA 0.323 nan 4.340 nan 0.000 0.276 234 L C -1.594 175.180 176.870 -0.160 0.000 1.006 234 L CA -1.042 53.672 54.840 -0.211 0.000 0.817 234 L CB 3.034 44.890 42.059 -0.338 0.000 1.272 234 L HN 0.777 8.922 8.230 -0.142 0.000 0.421 235 D N 3.866 124.185 120.400 -0.134 0.000 2.316 235 D HA 0.162 nan 4.640 nan 0.000 0.245 235 D C -1.543 174.709 176.300 -0.080 0.000 1.171 235 D CA 0.696 54.645 54.000 -0.085 0.000 0.856 235 D CB 0.687 41.460 40.800 -0.045 0.000 1.090 235 D HN 0.113 8.400 8.370 -0.138 0.000 0.476 236 V N 3.003 122.873 119.914 -0.073 0.000 3.012 236 V HA 0.234 nan 4.120 nan 0.000 0.307 236 V C -1.717 174.349 176.094 -0.048 0.000 1.166 236 V CA -0.599 61.674 62.300 -0.045 0.000 0.974 236 V CB 4.113 35.891 31.823 -0.075 0.000 1.040 236 V HN -0.166 7.855 8.190 -0.085 0.118 0.428 237 A N 4.361 127.180 122.820 -0.002 0.000 2.095 237 A HA 0.382 nan 4.320 nan 0.000 0.212 237 A C -1.061 176.459 177.584 -0.106 0.000 1.162 237 A CA 0.693 52.749 52.037 0.032 0.000 0.753 237 A CB 1.677 20.803 19.000 0.209 0.000 0.840 237 A HN 0.678 8.851 8.150 0.037 0.000 0.468 238 G N -4.774 103.833 108.800 -0.323 0.000 2.696 238 G HA2 0.513 nan 3.960 nan 0.000 0.295 238 G HA3 0.513 nan 3.960 nan 0.000 0.295 238 G C -3.313 171.335 174.900 -0.419 0.000 1.398 238 G CA -0.239 44.448 45.100 -0.690 0.000 0.920 238 G HN -0.898 7.285 8.290 -0.179 0.000 0.492 239 L N 0.810 121.724 121.223 -0.515 0.000 2.385 239 L HA 0.952 nan 4.340 nan 0.000 0.273 239 L C -2.508 174.067 176.870 -0.492 0.000 0.990 239 L CA -1.895 52.773 54.840 -0.287 0.000 0.821 239 L CB 3.832 45.798 42.059 -0.154 0.000 1.279 239 L HN 0.596 8.449 8.230 -0.629 0.000 0.412 240 F N 6.342 126.296 119.950 0.006 0.000 2.430 240 F HA 0.363 nan 4.527 nan 0.000 0.362 240 F C -1.532 174.292 175.800 0.040 0.000 1.103 240 F CA -1.477 56.547 58.000 0.039 0.000 1.045 240 F CB 1.473 40.499 39.000 0.044 0.000 1.276 240 F HN 0.469 8.889 8.300 0.200 0.000 0.444 241 V N 4.904 124.895 119.914 0.129 0.000 2.387 241 V HA 0.296 nan 4.120 nan 0.000 0.260 241 V C -1.459 174.641 176.094 0.011 0.000 1.054 241 V CA -1.552 60.790 62.300 0.069 0.000 0.967 241 V CB -0.027 31.833 31.823 0.061 0.000 1.036 241 V HN 0.139 8.389 8.190 0.099 0.000 0.481 242 A N 9.699 132.543 122.820 0.040 0.000 3.215 242 A HA 0.508 nan 4.320 nan 0.000 0.320 242 A C -1.228 176.349 177.584 -0.011 0.000 1.084 242 A CA -0.834 51.209 52.037 0.011 0.000 0.969 242 A CB 0.024 19.059 19.000 0.060 0.000 1.064 242 A HN 0.114 8.308 8.150 0.074 0.000 0.513 243 I N -6.599 113.936 120.570 -0.058 0.000 3.928 243 I HA 0.128 nan 4.170 nan 0.000 0.335 243 I C -0.823 175.259 176.117 -0.058 0.000 1.325 243 I CA -1.079 60.200 61.300 -0.036 0.000 1.107 243 I CB -0.156 37.831 38.000 -0.021 0.000 1.014 243 I HN -0.609 7.535 8.210 -0.110 0.000 0.400 244 G N -2.058 106.675 108.800 -0.112 0.000 2.459 244 G HA2 -0.249 nan 3.960 nan 0.000 0.685 244 G HA3 -0.249 nan 3.960 nan 0.000 0.685 244 G C -2.278 172.481 174.900 -0.234 0.000 1.303 244 G CA -0.792 44.261 45.100 -0.080 0.000 0.907 244 G HN -0.704 7.435 8.290 -0.158 0.056 0.632 245 H N 0.989 120.081 119.070 0.036 0.000 2.616 245 H HA 0.630 nan 4.556 nan 0.000 0.353 245 H C -0.698 174.642 175.328 0.019 0.000 1.170 245 H CA -1.327 54.746 56.048 0.042 0.000 1.212 245 H CB 3.015 32.844 29.762 0.112 0.000 1.653 245 H HN 0.226 8.627 8.280 0.202 0.000 0.537 246 S N 2.535 118.310 115.700 0.126 0.000 2.542 246 S HA 0.374 nan 4.470 nan 0.000 0.245 246 S C -2.139 172.447 174.600 -0.024 0.000 1.325 246 S CA -1.909 56.304 58.200 0.023 0.000 1.176 246 S CB 0.900 64.112 63.200 0.020 0.000 1.045 246 S HN 0.290 8.599 8.310 0.173 0.105 0.481 247 P HA -0.090 nan 4.420 nan 0.000 0.263 247 P C -1.028 176.208 177.300 -0.107 0.000 1.195 247 P CA -0.135 62.818 63.100 -0.246 0.000 0.762 247 P CB -0.072 31.208 31.700 -0.700 0.000 0.799 248 N N 5.795 124.480 118.700 -0.024 0.000 2.895 248 N HA 0.040 nan 4.740 nan 0.000 0.277 248 N C -0.431 175.124 175.510 0.074 0.000 1.185 248 N CA 0.629 53.691 53.050 0.021 0.000 1.106 248 N CB -0.892 37.621 38.487 0.045 0.000 1.422 248 N HN 0.261 8.634 8.380 -0.012 0.000 0.521 249 T N -4.333 110.253 114.554 0.053 0.000 3.111 249 T HA 0.316 nan 4.350 nan 0.000 0.284 249 T C 0.876 175.606 174.700 0.050 0.000 0.983 249 T CA -0.288 61.923 62.100 0.185 0.000 0.900 249 T CB 0.210 69.164 68.868 0.143 0.000 1.132 249 T HN -0.231 7.975 8.240 -0.005 0.031 0.531 250 A N 3.438 126.230 122.820 -0.047 0.000 1.940 250 A HA -0.237 nan 4.320 nan 0.000 0.219 250 A C 1.252 178.752 177.584 -0.141 0.000 1.176 250 A CA 2.878 54.874 52.037 -0.069 0.000 0.631 250 A CB -0.928 18.037 19.000 -0.059 0.000 0.814 250 A HN 0.343 8.467 8.150 -0.043 0.000 0.446 251 I N -3.316 117.069 120.570 -0.307 0.000 2.756 251 I HA -0.285 nan 4.170 nan 0.000 0.262 251 I C 0.017 175.796 176.117 -0.564 0.000 1.225 251 I CA 1.667 62.675 61.300 -0.486 0.000 1.472 251 I CB 0.121 37.727 38.000 -0.656 0.000 1.094 251 I HN -0.333 7.668 8.210 -0.313 0.021 0.454 252 F N -4.340 115.581 119.950 -0.049 0.000 2.678 252 F HA 0.163 nan 4.527 nan 0.000 0.305 252 F C -0.794 174.978 175.800 -0.047 0.000 1.090 252 F CA -1.412 56.554 58.000 -0.057 0.000 1.272 252 F CB 0.561 39.516 39.000 -0.074 0.000 1.060 252 F HN -0.643 7.321 8.300 -0.250 0.186 0.576 253 E N 0.841 121.081 120.200 0.066 0.000 2.415 253 E HA -0.250 nan 4.350 nan 0.000 0.263 253 E C 1.218 177.835 176.600 0.030 0.000 0.995 253 E CA 1.645 58.070 56.400 0.041 0.000 0.915 253 E CB -0.147 29.559 29.700 0.010 0.000 0.951 253 E HN -0.768 7.487 8.360 0.005 0.109 0.449 254 G N 6.119 114.936 108.800 0.029 0.000 2.179 254 G HA2 -0.393 nan 3.960 nan 0.000 0.260 254 G HA3 -0.393 nan 3.960 nan 0.000 0.260 254 G C 0.189 175.106 174.900 0.029 0.000 0.977 254 G CA 0.766 45.879 45.100 0.022 0.000 0.641 254 G HN 0.826 9.133 8.290 0.028 0.000 0.533 255 Q N -0.870 118.958 119.800 0.045 0.000 2.442 255 Q HA 0.138 nan 4.340 nan 0.000 0.228 255 Q C 0.304 176.314 176.000 0.017 0.000 0.902 255 Q CA 1.082 56.912 55.803 0.045 0.000 0.933 255 Q CB 2.313 31.103 28.738 0.086 0.000 1.071 255 Q HN -0.158 8.071 8.270 0.062 0.079 0.562 256 L N -1.443 119.792 121.223 0.020 0.000 2.341 256 L HA 0.208 nan 4.340 nan 0.000 0.267 256 L C -1.311 175.546 176.870 -0.021 0.000 1.009 256 L CA -1.452 53.367 54.840 -0.035 0.000 0.819 256 L CB 2.770 44.772 42.059 -0.095 0.000 1.323 256 L HN -0.483 7.782 8.230 0.058 0.000 0.425 257 E N 1.665 121.843 120.200 -0.036 0.000 2.299 257 E HA -0.059 nan 4.350 nan 0.000 0.272 257 E C -1.333 175.259 176.600 -0.013 0.000 1.043 257 E CA 0.199 56.588 56.400 -0.019 0.000 0.895 257 E CB 0.560 30.248 29.700 -0.020 0.000 1.011 257 E HN -0.117 8.210 8.360 -0.055 0.000 0.432 258 L N 3.594 124.819 121.223 0.004 0.000 2.319 258 L HA 0.542 nan 4.340 nan 0.000 0.267 258 L C -1.004 175.881 176.870 0.025 0.000 1.011 258 L CA -1.436 53.414 54.840 0.017 0.000 0.818 258 L CB 2.515 44.584 42.059 0.017 0.000 1.316 258 L HN 0.273 8.506 8.230 0.005 0.000 0.432 259 E N 1.616 121.845 120.200 0.048 0.000 2.409 259 E HA 0.131 nan 4.350 nan 0.000 0.259 259 E C -0.736 175.900 176.600 0.060 0.000 0.932 259 E CA -0.581 55.840 56.400 0.036 0.000 0.809 259 E CB 1.678 31.397 29.700 0.031 0.000 1.341 259 E HN 0.550 8.926 8.360 0.075 0.029 0.405 260 N N 6.914 125.634 118.700 0.032 0.000 2.721 260 N HA -0.308 nan 4.740 nan 0.000 0.249 260 N C -0.549 174.987 175.510 0.043 0.000 1.072 260 N CA 0.789 53.866 53.050 0.045 0.000 0.710 260 N CB -0.601 37.907 38.487 0.034 0.000 0.993 260 N HN 0.719 9.107 8.380 0.014 0.000 0.547 261 G N -8.250 100.541 108.800 -0.015 0.000 2.225 261 G HA2 -0.435 nan 3.960 nan 0.000 0.254 261 G HA3 -0.435 nan 3.960 nan 0.000 0.254 261 G C -1.069 173.707 174.900 -0.206 0.000 0.988 261 G CA 0.128 45.156 45.100 -0.119 0.000 0.625 261 G HN -0.077 8.197 8.290 0.008 0.021 0.527 262 Y N 0.778 121.064 120.300 -0.023 0.000 2.304 262 Y HA 0.043 nan 4.550 nan 0.000 0.328 262 Y C -0.173 175.719 175.900 -0.014 0.000 1.123 262 Y CA 0.043 58.139 58.100 -0.006 0.000 1.218 262 Y CB 0.734 39.199 38.460 0.008 0.000 1.207 262 Y HN -0.538 7.656 8.280 0.181 0.195 0.495 263 I N 3.516 124.140 120.570 0.089 0.000 2.587 263 I HA -0.216 nan 4.170 nan 0.000 0.284 263 I C -1.045 175.092 176.117 0.033 0.000 1.134 263 I CA 1.000 62.302 61.300 0.002 0.000 1.410 263 I CB -0.064 37.875 38.000 -0.102 0.000 1.392 263 I HN 0.055 8.313 8.210 0.080 0.000 0.545 264 K N 9.495 129.901 120.400 0.010 0.000 2.339 264 K HA 0.039 nan 4.320 nan 0.000 0.286 264 K C -1.516 175.072 176.600 -0.020 0.000 1.050 264 K CA 0.033 56.327 56.287 0.012 0.000 0.956 264 K CB 0.616 33.121 32.500 0.009 0.000 0.990 264 K HN -0.052 8.194 8.250 -0.006 0.000 0.475 265 V N -1.692 118.219 119.914 -0.005 0.000 2.994 265 V HA 0.482 nan 4.120 nan 0.000 0.318 265 V C 0.012 176.104 176.094 -0.003 0.000 1.085 265 V CA -2.891 59.400 62.300 -0.015 0.000 0.998 265 V CB 1.979 33.801 31.823 -0.001 0.000 1.063 265 V HN -0.005 8.193 8.190 0.014 0.000 0.447 266 Q N 2.688 122.488 119.800 -0.001 0.000 2.084 266 Q HA -0.260 nan 4.340 nan 0.000 0.202 266 Q C 0.562 176.573 176.000 0.018 0.000 0.978 266 Q CA 1.296 57.105 55.803 0.011 0.000 0.844 266 Q CB 0.684 29.434 28.738 0.020 0.000 0.898 266 Q HN 0.475 8.743 8.270 -0.004 0.000 0.426 267 S N -1.963 113.747 115.700 0.017 0.000 3.245 267 S HA -0.369 nan 4.470 nan 0.000 0.631 267 S C -0.755 173.851 174.600 0.011 0.000 2.821 267 S CA 0.808 59.014 58.200 0.009 0.000 3.266 267 S CB -0.024 63.179 63.200 0.005 0.000 0.314 267 S HN -0.182 8.047 8.310 0.018 0.092 1.621 268 G N -1.206 107.592 108.800 -0.003 0.000 2.712 268 G HA2 -0.124 nan 3.960 nan 0.000 0.683 268 G HA3 -0.124 nan 3.960 nan 0.000 0.683 268 G C -0.498 174.360 174.900 -0.070 0.000 1.320 268 G CA -0.570 44.525 45.100 -0.008 0.000 0.847 268 G HN -0.243 8.041 8.290 -0.011 0.000 0.553 269 I N -4.601 115.858 120.570 -0.184 0.000 3.941 269 I HA 0.261 nan 4.170 nan 0.000 0.335 269 I C 0.025 175.887 176.117 -0.425 0.000 1.402 269 I CA 0.743 61.858 61.300 -0.308 0.000 1.112 269 I CB -0.316 37.471 38.000 -0.356 0.000 1.043 269 I HN 0.082 8.179 8.210 -0.188 0.000 0.395 270 H N 0.994 120.061 119.070 -0.006 0.000 2.528 270 H HA 0.186 nan 4.556 nan 0.000 0.282 270 H C 0.246 175.577 175.328 0.003 0.000 1.097 270 H CA -0.518 55.529 56.048 -0.001 0.000 1.121 270 H CB -0.459 29.305 29.762 0.003 0.000 1.590 270 H HN -0.084 8.109 8.280 -0.036 0.065 0.553 271 G N -0.030 108.803 108.800 0.056 0.000 2.707 271 G HA2 -0.412 nan 3.960 nan 0.000 0.686 271 G HA3 -0.412 nan 3.960 nan 0.000 0.686 271 G C -0.499 174.438 174.900 0.062 0.000 1.315 271 G CA -0.493 44.632 45.100 0.043 0.000 0.832 271 G HN -0.582 7.646 8.290 0.005 0.065 0.573 272 N N -1.815 116.922 118.700 0.061 0.000 2.721 272 N HA -0.451 nan 4.740 nan 0.000 0.249 272 N C 0.354 175.924 175.510 0.099 0.000 1.072 272 N CA 0.557 53.674 53.050 0.111 0.000 0.710 272 N CB -0.343 38.226 38.487 0.137 0.000 0.993 272 N HN 0.341 8.833 8.380 0.036 -0.090 0.547 273 A N -2.702 120.151 122.820 0.054 0.000 2.066 273 A HA -0.120 nan 4.320 nan 0.000 0.218 273 A C 0.971 178.582 177.584 0.046 0.000 1.157 273 A CA 2.579 54.636 52.037 0.034 0.000 0.670 273 A CB -0.013 18.985 19.000 -0.004 0.000 0.804 273 A HN 0.364 8.521 8.150 0.029 0.011 0.453 274 T N -5.578 109.027 114.554 0.085 0.000 3.086 274 T HA -0.006 nan 4.350 nan 0.000 0.250 274 T C -0.101 174.699 174.700 0.168 0.000 1.074 274 T CA -0.562 61.601 62.100 0.105 0.000 0.988 274 T CB -0.217 68.704 68.868 0.089 0.000 0.988 274 T HN -0.073 8.511 8.240 0.094 -0.287 0.530 275 Q N 2.460 122.369 119.800 0.183 0.000 2.289 275 Q HA -0.072 nan 4.340 nan 0.000 0.273 275 Q C 0.311 176.233 176.000 -0.130 0.000 1.029 275 Q CA 0.268 56.045 55.803 -0.043 0.000 0.896 275 Q CB 0.928 29.637 28.738 -0.049 0.000 1.182 275 Q HN -0.686 7.639 8.270 0.187 0.057 0.385 276 T N 2.661 117.065 114.554 -0.250 0.000 2.773 276 T HA 0.155 nan 4.350 nan 0.000 0.337 276 T C 0.660 175.253 174.700 -0.179 0.000 1.086 276 T CA -0.767 61.209 62.100 -0.206 0.000 0.998 276 T CB 0.446 69.150 68.868 -0.273 0.000 1.281 276 T HN 0.443 8.451 8.240 -0.386 0.000 0.525 277 S N -0.771 114.843 115.700 -0.143 0.000 2.474 277 S HA -0.062 nan 4.470 nan 0.000 0.235 277 S C 0.668 175.199 174.600 -0.115 0.000 0.997 277 S CA 1.964 60.103 58.200 -0.103 0.000 0.949 277 S CB 0.148 63.306 63.200 -0.070 0.000 0.766 277 S HN 0.248 8.474 8.310 -0.141 0.000 0.517 278 I N 3.800 124.264 120.570 -0.176 0.000 2.336 278 I HA 0.384 nan 4.170 nan 0.000 0.292 278 I C -2.318 173.654 176.117 -0.243 0.000 0.991 278 I CA -3.209 57.995 61.300 -0.160 0.000 1.227 278 I CB 0.837 38.733 38.000 -0.173 0.000 1.366 278 I HN -0.676 7.358 8.210 -0.225 0.041 0.466 279 P HA -0.121 nan 4.420 nan 0.000 0.260 279 P C -0.197 176.892 177.300 -0.352 0.000 1.185 279 P CA 1.358 64.346 63.100 -0.188 0.000 0.763 279 P CB -0.034 31.685 31.700 0.032 0.000 0.776 280 G N 1.323 109.542 108.800 -0.969 0.000 2.194 280 G HA2 -0.349 nan 3.960 nan 0.000 0.236 280 G HA3 -0.349 nan 3.960 nan 0.000 0.236 280 G C -1.459 172.943 174.900 -0.831 0.000 0.987 280 G CA 0.319 44.728 45.100 -1.153 0.000 0.635 280 G HN 0.213 7.868 8.290 -1.059 0.000 0.520 281 V N 1.237 120.551 119.914 -1.000 0.000 2.417 281 V HA 0.821 nan 4.120 nan 0.000 0.291 281 V C -1.581 173.909 176.094 -1.006 0.000 1.024 281 V CA -1.165 60.631 62.300 -0.840 0.000 0.861 281 V CB 0.743 32.147 31.823 -0.697 0.000 0.985 281 V HN -0.523 7.055 8.190 -0.902 0.070 0.436 282 F N 5.589 125.392 119.950 -0.244 0.000 2.577 282 F HA 0.821 nan 4.527 nan 0.000 0.318 282 F C -2.040 173.646 175.800 -0.189 0.000 1.065 282 F CA -2.329 55.560 58.000 -0.184 0.000 0.929 282 F CB 4.433 43.350 39.000 -0.139 0.000 1.237 282 F HN 0.807 8.967 8.300 -0.234 0.000 0.468 283 A N 0.140 122.967 122.820 0.011 0.000 2.435 283 A HA 0.876 nan 4.320 nan 0.000 0.304 283 A C -2.260 175.319 177.584 -0.008 0.000 1.064 283 A CA -1.407 50.600 52.037 -0.050 0.000 0.727 283 A CB 2.739 21.677 19.000 -0.103 0.000 1.284 283 A HN 0.447 8.631 8.150 0.057 0.000 0.415 284 A N 0.879 123.689 122.820 -0.017 0.000 2.587 284 A HA 0.726 nan 4.320 nan 0.000 0.293 284 A C -1.552 176.037 177.584 0.007 0.000 1.087 284 A CA -1.301 50.733 52.037 -0.006 0.000 0.692 284 A CB 2.307 21.297 19.000 -0.016 0.000 1.291 284 A HN 0.444 8.574 8.150 -0.033 0.000 0.407 285 G N 1.283 110.095 108.800 0.021 0.000 2.632 285 G HA2 -0.368 nan 3.960 nan 0.000 0.224 285 G HA3 -0.368 nan 3.960 nan 0.000 0.224 285 G C 0.301 175.238 174.900 0.062 0.000 1.341 285 G CA 0.033 45.158 45.100 0.041 0.000 0.880 285 G HN 0.161 8.460 8.290 0.014 0.000 0.566 286 D N 1.601 122.046 120.400 0.075 0.000 2.309 286 D HA -0.073 nan 4.640 nan 0.000 0.212 286 D C 2.033 178.447 176.300 0.189 0.000 0.968 286 D CA 2.373 56.437 54.000 0.105 0.000 0.882 286 D CB -0.225 40.624 40.800 0.082 0.000 0.918 286 D HN 0.293 8.704 8.370 0.068 0.000 0.503 287 V N -0.624 119.368 119.914 0.130 0.000 2.759 287 V HA -0.218 nan 4.120 nan 0.000 0.256 287 V C -0.135 176.093 176.094 0.222 0.000 1.080 287 V CA 2.615 64.987 62.300 0.121 0.000 1.101 287 V CB -0.074 31.767 31.823 0.031 0.000 0.698 287 V HN -0.157 8.038 8.190 0.083 0.045 0.477 288 M N -8.581 111.131 119.600 0.187 0.000 2.347 288 M HA 0.307 nan 4.480 nan 0.000 0.302 288 M C -1.248 175.125 176.300 0.122 0.000 1.051 288 M CA -1.749 53.649 55.300 0.164 0.000 0.988 288 M CB 0.320 32.957 32.600 0.061 0.000 1.475 288 M HN -0.664 7.666 8.290 0.133 0.040 0.530 289 D N 1.258 121.720 120.400 0.103 0.000 2.473 289 D HA 0.129 nan 4.640 nan 0.000 0.253 289 D C -0.560 175.624 176.300 -0.195 0.000 1.233 289 D CA -0.373 53.596 54.000 -0.051 0.000 0.908 289 D CB 1.658 42.469 40.800 0.018 0.000 1.170 289 D HN -0.772 7.585 8.370 0.188 0.126 0.558 290 H N 1.076 119.829 119.070 -0.530 0.000 2.529 290 H HA 0.143 nan 4.556 nan 0.000 0.277 290 H C -0.703 174.367 175.328 -0.429 0.000 1.004 290 H CA -0.456 55.178 56.048 -0.689 0.000 1.167 290 H CB 0.345 29.405 29.762 -1.170 0.000 1.445 290 H HN 0.270 8.207 8.280 -0.571 0.000 0.554 291 I N -0.342 119.846 120.570 -0.637 0.000 3.136 291 I HA -0.192 nan 4.170 nan 0.000 0.262 291 I C 0.755 176.473 176.117 -0.666 0.000 1.132 291 I CA 1.981 62.852 61.300 -0.716 0.000 1.450 291 I CB 0.914 38.307 38.000 -1.011 0.000 1.315 291 I HN -0.609 7.407 8.210 -0.594 -0.162 0.460 292 Y N -3.310 116.881 120.300 -0.182 0.000 2.301 292 Y HA -0.116 nan 4.550 nan 0.000 0.295 292 Y C 0.144 175.978 175.900 -0.110 0.000 1.126 292 Y CA 1.043 59.063 58.100 -0.133 0.000 1.154 292 Y CB 1.146 39.541 38.460 -0.109 0.000 1.075 292 Y HN -0.620 7.900 8.280 -0.336 -0.441 0.534 293 R N -3.704 116.824 120.500 0.047 0.000 3.205 293 R HA -0.386 nan 4.340 nan 0.000 0.249 293 R C -0.768 175.561 176.300 0.048 0.000 0.937 293 R CA 0.678 56.782 56.100 0.007 0.000 0.641 293 R CB -2.528 27.719 30.300 -0.088 0.000 1.114 293 R HN -0.342 8.268 8.270 0.067 -0.300 0.451 294 Q N -3.280 116.568 119.800 0.081 0.000 2.416 294 Q HA 0.323 nan 4.340 nan 0.000 0.279 294 Q C 0.156 176.236 176.000 0.134 0.000 1.101 294 Q CA -2.030 53.834 55.803 0.101 0.000 0.830 294 Q CB 2.445 31.235 28.738 0.087 0.000 1.402 294 Q HN -0.743 7.580 8.270 0.089 0.000 0.445 295 A N 2.601 125.536 122.820 0.192 0.000 1.969 295 A HA -0.217 nan 4.320 nan 0.000 0.218 295 A C 1.512 179.325 177.584 0.382 0.000 1.169 295 A CA 3.202 55.395 52.037 0.260 0.000 0.635 295 A CB -0.421 18.744 19.000 0.275 0.000 0.810 295 A HN 0.641 8.907 8.150 0.194 0.000 0.445 296 I N -3.082 117.679 120.570 0.318 0.000 2.439 296 I HA -0.261 nan 4.170 nan 0.000 0.251 296 I C 0.627 176.764 176.117 0.034 0.000 1.139 296 I CA 1.433 62.808 61.300 0.125 0.000 1.438 296 I CB -0.399 37.542 38.000 -0.097 0.000 1.085 296 I HN -0.079 8.274 8.210 0.265 0.016 0.427 297 T N -3.521 111.046 114.554 0.022 0.000 2.904 297 T HA -0.153 nan 4.350 nan 0.000 0.267 297 T C 2.522 177.231 174.700 0.015 0.000 1.059 297 T CA 3.366 65.450 62.100 -0.027 0.000 1.137 297 T CB -0.919 67.923 68.868 -0.044 0.000 0.879 297 T HN -0.067 8.203 8.240 0.049 0.000 0.467 298 S N 3.427 119.169 115.700 0.070 0.000 2.368 298 S HA -0.322 nan 4.470 nan 0.000 0.224 298 S C 1.678 176.324 174.600 0.077 0.000 1.029 298 S CA 3.064 61.307 58.200 0.073 0.000 0.988 298 S CB -0.230 63.028 63.200 0.096 0.000 0.838 298 S HN -0.341 8.029 8.310 0.100 0.000 0.462 299 A N 0.662 123.565 122.820 0.138 0.000 1.930 299 A HA -0.153 nan 4.320 nan 0.000 0.217 299 A C 1.842 179.447 177.584 0.035 0.000 1.175 299 A CA 2.887 55.013 52.037 0.148 0.000 0.627 299 A CB -0.817 18.377 19.000 0.323 0.000 0.815 299 A HN 0.067 8.331 8.150 0.189 0.000 0.443 300 G N -2.354 106.440 108.800 -0.011 0.000 2.421 300 G HA2 -0.428 nan 3.960 nan 0.000 0.216 300 G HA3 -0.428 nan 3.960 nan 0.000 0.216 300 G C 1.127 175.963 174.900 -0.107 0.000 1.171 300 G CA 2.220 47.268 45.100 -0.086 0.000 0.775 300 G HN -0.110 8.186 8.290 0.011 0.000 0.543 301 T N 0.437 114.948 114.554 -0.071 0.000 2.951 301 T HA -0.109 nan 4.350 nan 0.000 0.268 301 T C 2.303 176.957 174.700 -0.076 0.000 1.073 301 T CA 3.341 65.399 62.100 -0.070 0.000 1.134 301 T CB -0.668 68.179 68.868 -0.035 0.000 0.884 301 T HN -0.188 8.025 8.240 -0.045 0.000 0.479 302 G N 1.773 110.540 108.800 -0.056 0.000 2.446 302 G HA2 -0.398 nan 3.960 nan 0.000 0.217 302 G HA3 -0.398 nan 3.960 nan 0.000 0.217 302 G C 0.132 174.957 174.900 -0.125 0.000 1.168 302 G CA 2.077 47.145 45.100 -0.053 0.000 0.771 302 G HN -0.085 8.082 8.290 -0.031 0.104 0.551 303 C N 2.839 122.005 119.300 -0.224 0.000 2.413 303 C HA -0.318 nan 4.460 nan 0.000 0.276 303 C C 1.948 176.694 174.990 -0.408 0.000 1.236 303 C CA 3.302 62.006 59.018 -0.522 0.000 1.735 303 C CB -1.349 25.943 27.740 -0.746 0.000 2.031 303 C HN -0.146 7.981 8.230 -0.172 0.000 0.474 304 M N -0.363 119.074 119.600 -0.272 0.000 2.159 304 M HA -0.470 nan 4.480 nan 0.000 0.263 304 M C 2.164 178.342 176.300 -0.203 0.000 1.063 304 M CA 3.889 59.065 55.300 -0.207 0.000 1.110 304 M CB -0.178 32.337 32.600 -0.143 0.000 1.374 304 M HN -0.419 7.660 8.290 -0.232 0.071 0.411 305 A N -1.239 121.472 122.820 -0.182 0.000 1.902 305 A HA -0.305 nan 4.320 nan 0.000 0.217 305 A C 1.736 179.128 177.584 -0.320 0.000 1.181 305 A CA 3.112 55.018 52.037 -0.218 0.000 0.623 305 A CB -1.126 17.814 19.000 -0.100 0.000 0.818 305 A HN 0.069 8.110 8.150 -0.155 0.016 0.443 306 A N -1.560 121.135 122.820 -0.209 0.000 1.933 306 A HA -0.255 nan 4.320 nan 0.000 0.218 306 A C 2.139 179.621 177.584 -0.170 0.000 1.175 306 A CA 2.986 54.930 52.037 -0.154 0.000 0.628 306 A CB -0.741 18.239 19.000 -0.034 0.000 0.814 306 A HN -0.442 7.600 8.150 -0.180 0.000 0.444 307 L N -2.992 118.124 121.223 -0.178 0.000 2.179 307 L HA -0.371 nan 4.340 nan 0.000 0.208 307 L C 2.114 178.876 176.870 -0.180 0.000 1.096 307 L CA 2.727 57.487 54.840 -0.134 0.000 0.779 307 L CB -0.499 41.490 42.059 -0.117 0.000 0.922 307 L HN -0.424 7.682 8.230 -0.207 0.000 0.443 308 D N 0.045 120.263 120.400 -0.304 0.000 2.117 308 D HA -0.251 nan 4.640 nan 0.000 0.198 308 D C 2.245 178.197 176.300 -0.580 0.000 0.982 308 D CA 3.514 57.280 54.000 -0.390 0.000 0.828 308 D CB -0.634 39.862 40.800 -0.507 0.000 0.967 308 D HN -0.015 8.160 8.370 -0.325 0.000 0.464 309 A N -0.430 121.870 122.820 -0.867 0.000 1.908 309 A HA -0.277 nan 4.320 nan 0.000 0.218 309 A C 1.981 179.530 177.584 -0.058 0.000 1.181 309 A CA 3.295 55.025 52.037 -0.512 0.000 0.627 309 A CB -0.867 17.931 19.000 -0.336 0.000 0.818 309 A HN 0.150 7.801 8.150 -0.832 0.000 0.445 310 E N -1.280 118.873 120.200 -0.078 0.000 2.051 310 E HA -0.326 nan 4.350 nan 0.000 0.192 310 E C 2.614 179.226 176.600 0.020 0.000 0.991 310 E CA 3.118 59.513 56.400 -0.008 0.000 0.799 310 E CB -0.143 29.545 29.700 -0.021 0.000 0.748 310 E HN -0.189 8.083 8.360 -0.147 0.000 0.449 311 R N -1.984 118.522 120.500 0.010 0.000 2.115 311 R HA -0.313 nan 4.340 nan 0.000 0.230 311 R C 2.265 178.626 176.300 0.101 0.000 1.111 311 R CA 3.082 59.207 56.100 0.042 0.000 0.976 311 R CB 0.025 30.347 30.300 0.036 0.000 0.870 311 R HN -0.322 7.926 8.270 -0.037 0.000 0.445 312 Y N 1.287 121.620 120.300 0.054 0.000 2.163 312 Y HA -0.314 nan 4.550 nan 0.000 0.288 312 Y C 2.164 178.126 175.900 0.104 0.000 1.136 312 Y CA 3.421 61.604 58.100 0.139 0.000 1.147 312 Y CB -0.026 38.630 38.460 0.326 0.000 0.987 312 Y HN -0.152 8.166 8.280 0.228 0.100 0.509 313 L N -3.028 118.226 121.223 0.051 0.000 2.265 313 L HA -0.328 nan 4.340 nan 0.000 0.215 313 L C 1.146 177.965 176.870 -0.086 0.000 1.117 313 L CA 2.088 56.898 54.840 -0.051 0.000 0.782 313 L CB -0.314 41.797 42.059 0.086 0.000 0.914 313 L HN -0.313 8.053 8.230 0.225 0.000 0.441 314 D N -2.943 117.426 120.400 -0.052 0.000 2.427 314 D HA 0.093 nan 4.640 nan 0.000 0.224 314 D C 0.330 176.596 176.300 -0.056 0.000 1.157 314 D CA -0.823 53.151 54.000 -0.044 0.000 0.828 314 D CB 0.802 41.593 40.800 -0.015 0.000 0.974 314 D HN -0.632 7.591 8.370 -0.017 0.136 0.498 315 G N -0.775 107.963 108.800 -0.103 0.000 2.160 315 G HA2 -0.469 nan 3.960 nan 0.000 0.251 315 G HA3 -0.469 nan 3.960 nan 0.000 0.251 315 G C -0.836 174.045 174.900 -0.031 0.000 1.008 315 G CA 0.649 45.697 45.100 -0.087 0.000 0.724 315 G HN -0.353 7.665 8.290 -0.168 0.171 0.514 316 L N 0.000 121.222 121.223 -0.002 0.000 2.949 316 L HA 0.000 nan 4.340 nan 0.000 0.249 316 L CA 0.000 54.856 54.840 0.027 0.000 0.813 316 L CB 0.000 42.074 42.059 0.026 0.000 0.961 316 L HN 0.000 8.192 8.230 -0.005 0.035 0.502