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 1g65_1_P DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT IFSPEGRLYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD YGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE ALTYDRLEFA TIGAGVYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.996 174.900 0.159 0.000 0.946 4 G CA 0.000 45.156 45.100 0.093 0.000 0.502 5 S N -0.814 114.964 115.700 0.130 0.000 2.527 5 S HA 0.118 4.588 4.470 -0.000 0.000 0.227 5 S C 2.045 176.771 174.600 0.209 0.000 1.059 5 S CA 0.112 58.413 58.200 0.167 0.000 0.919 5 S CB 0.209 63.450 63.200 0.068 0.000 0.805 5 S HN 0.497 nan 8.310 nan 0.000 0.500 6 R N 1.785 122.353 120.500 0.113 0.000 2.154 6 R HA -0.083 4.257 4.340 -0.000 0.000 0.248 6 R C 2.380 178.711 176.300 0.052 0.000 1.155 6 R CA 1.283 57.425 56.100 0.070 0.000 0.979 6 R CB -0.306 30.014 30.300 0.033 0.000 0.869 6 R HN 0.291 nan 8.270 nan 0.000 0.452 7 R N 0.227 120.747 120.500 0.032 0.000 2.140 7 R HA -0.210 4.130 4.340 -0.000 0.000 0.250 7 R C 0.730 176.815 176.300 -0.358 0.000 1.150 7 R CA 1.853 57.826 56.100 -0.213 0.000 0.966 7 R CB -0.138 29.936 30.300 -0.376 0.000 0.869 7 R HN 0.296 nan 8.270 nan 0.000 0.445 8 Y N -0.451 119.846 120.300 -0.005 0.000 2.583 8 Y HA 0.240 4.790 4.550 -0.000 0.000 0.294 8 Y C -0.447 175.449 175.900 -0.008 0.000 1.170 8 Y CA -1.020 57.076 58.100 -0.006 0.000 1.265 8 Y CB -0.181 38.275 38.460 -0.005 0.000 1.119 8 Y HN -0.041 nan 8.280 nan 0.000 0.522 9 D N -0.599 119.852 120.400 0.085 0.000 2.274 9 D HA 0.208 4.848 4.640 -0.000 0.000 0.239 9 D C 0.667 176.977 176.300 0.016 0.000 1.104 9 D CA -0.026 54.006 54.000 0.053 0.000 0.840 9 D CB 1.420 42.246 40.800 0.042 0.000 1.100 9 D HN 0.004 nan 8.370 nan 0.000 0.477 10 S N 2.947 118.656 115.700 0.015 0.000 2.527 10 S HA -0.003 4.467 4.470 -0.000 0.000 0.222 10 S C 0.259 174.850 174.600 -0.014 0.000 0.985 10 S CA -0.152 58.044 58.200 -0.007 0.000 0.921 10 S CB -0.245 62.955 63.200 0.000 0.000 0.772 10 S HN 0.642 nan 8.310 nan 0.000 0.529 11 R N 1.120 121.618 120.500 -0.002 0.000 3.084 11 R HA -0.125 4.215 4.340 -0.000 0.000 0.258 11 R C 0.807 177.110 176.300 0.005 0.000 0.914 11 R CA 0.711 56.812 56.100 0.001 0.000 0.646 11 R CB -2.719 27.585 30.300 0.008 0.000 1.330 11 R HN 0.599 nan 8.270 nan 0.000 0.465 12 T N -3.725 110.828 114.554 -0.001 0.000 3.098 12 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 12 T C 1.279 175.970 174.700 -0.014 0.000 1.145 12 T CA 1.279 63.379 62.100 -0.001 0.000 1.092 12 T CB 0.015 68.882 68.868 -0.002 0.000 0.908 12 T HN 0.573 nan 8.240 nan 0.000 0.526 13 T N 0.168 114.699 114.554 -0.038 0.000 3.374 13 T HA 0.566 4.916 4.350 -0.000 0.000 0.267 13 T C 0.221 174.828 174.700 -0.154 0.000 0.996 13 T CA -1.029 61.010 62.100 -0.101 0.000 0.977 13 T CB -0.979 67.816 68.868 -0.123 0.000 1.149 13 T HN 0.681 nan 8.240 nan 0.000 0.517 14 I N -2.485 118.047 120.570 -0.063 0.000 2.822 14 I HA 0.848 5.018 4.170 -0.000 0.000 0.312 14 I C -0.918 175.147 176.117 -0.085 0.000 1.011 14 I CA -1.612 59.648 61.300 -0.067 0.000 1.105 14 I CB 1.170 39.222 38.000 0.087 0.000 1.291 14 I HN -0.148 nan 8.210 nan 0.000 0.474 15 F N 1.919 121.836 119.950 -0.054 0.000 2.385 15 F HA 0.442 4.969 4.527 -0.000 0.000 0.336 15 F C 0.999 176.643 175.800 -0.259 0.000 1.100 15 F CA -0.709 57.184 58.000 -0.179 0.000 1.116 15 F CB 1.743 40.684 39.000 -0.100 0.000 1.166 15 F HN 0.681 nan 8.300 nan 0.000 0.511 16 S N 2.659 118.196 115.700 -0.272 0.000 2.655 16 S HA 0.371 4.841 4.470 -0.000 0.000 0.265 16 S C -2.048 172.509 174.600 -0.071 0.000 1.240 16 S CA -1.041 56.974 58.200 -0.309 0.000 0.986 16 S CB 1.033 63.940 63.200 -0.488 0.000 0.985 16 S HN 0.380 nan 8.310 nan 0.000 0.562 17 P HA 0.071 nan 4.420 nan 0.000 0.226 17 P C 0.398 177.661 177.300 -0.063 0.000 1.153 17 P CA 0.825 63.919 63.100 -0.010 0.000 0.777 17 P CB -0.011 31.704 31.700 0.024 0.000 0.794 18 E N -1.235 118.914 120.200 -0.085 0.000 2.465 18 E HA 0.264 4.614 4.350 -0.000 0.000 0.191 18 E C 1.119 177.612 176.600 -0.180 0.000 1.053 18 E CA 0.285 56.622 56.400 -0.105 0.000 0.869 18 E CB -0.776 28.884 29.700 -0.067 0.000 0.977 18 E HN 0.055 nan 8.360 nan 0.000 0.483 19 G N 1.498 110.134 108.800 -0.273 0.000 2.246 19 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.273 19 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.273 19 G C -0.040 174.657 174.900 -0.337 0.000 1.055 19 G CA 0.292 45.087 45.100 -0.509 0.000 0.851 19 G HN 0.164 nan 8.290 nan 0.000 0.500 20 R N -1.396 119.001 120.500 -0.172 0.000 2.854 20 R HA 0.689 5.029 4.340 -0.000 0.000 0.271 20 R C -0.074 176.184 176.300 -0.071 0.000 0.996 20 R CA -1.060 54.989 56.100 -0.086 0.000 0.961 20 R CB 1.302 31.529 30.300 -0.122 0.000 1.182 20 R HN 0.147 nan 8.270 nan 0.000 0.479 21 L N 3.292 124.486 121.223 -0.049 0.000 2.264 21 L HA 0.271 4.611 4.340 -0.000 0.000 0.287 21 L C 0.466 177.205 176.870 -0.218 0.000 1.039 21 L CA -0.458 54.312 54.840 -0.116 0.000 0.829 21 L CB 0.345 42.381 42.059 -0.038 0.000 1.211 21 L HN 0.665 nan 8.230 nan 0.000 0.427 22 Y N 0.994 121.150 120.300 -0.241 0.000 1.956 22 Y HA -0.357 4.193 4.550 -0.000 0.000 0.258 22 Y C 2.442 177.905 175.900 -0.728 0.000 1.152 22 Y CA 1.599 59.313 58.100 -0.642 0.000 1.093 22 Y CB -0.404 37.710 38.460 -0.577 0.000 0.945 22 Y HN 0.564 nan 8.280 nan 0.000 0.488 23 Q N -0.126 119.552 119.800 -0.203 0.000 2.217 23 Q HA -0.178 4.162 4.340 -0.000 0.000 0.209 23 Q C 2.455 178.425 176.000 -0.051 0.000 0.988 23 Q CA 1.667 57.407 55.803 -0.105 0.000 0.878 23 Q CB -0.917 27.806 28.738 -0.026 0.000 0.909 23 Q HN 0.450 nan 8.270 nan 0.000 0.424 24 V N 1.159 121.038 119.914 -0.058 0.000 2.283 24 V HA -0.195 3.925 4.120 -0.000 0.000 0.243 24 V C 2.284 178.385 176.094 0.011 0.000 1.039 24 V CA 1.564 63.858 62.300 -0.009 0.000 1.016 24 V CB -0.400 31.422 31.823 -0.002 0.000 0.650 24 V HN 0.272 nan 8.190 nan 0.000 0.449 25 E N -0.148 120.045 120.200 -0.013 0.000 2.070 25 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 25 E C 2.197 178.928 176.600 0.218 0.000 1.004 25 E CA 1.616 58.061 56.400 0.074 0.000 0.805 25 E CB -0.458 29.285 29.700 0.072 0.000 0.744 25 E HN 0.663 nan 8.360 nan 0.000 0.451 26 Y N 0.312 120.642 120.300 0.049 0.000 2.352 26 Y HA -0.008 4.542 4.550 -0.000 0.000 0.292 26 Y C 2.368 178.266 175.900 -0.003 0.000 1.136 26 Y CA 0.316 58.434 58.100 0.031 0.000 1.227 26 Y CB -1.202 37.288 38.460 0.050 0.000 0.991 26 Y HN 0.006 nan 8.280 nan 0.000 0.545 27 A N 0.115 123.018 122.820 0.139 0.000 1.897 27 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 27 A C 2.383 179.970 177.584 0.005 0.000 1.181 27 A CA 0.937 53.006 52.037 0.053 0.000 0.620 27 A CB -1.029 17.989 19.000 0.030 0.000 0.821 27 A HN 0.391 nan 8.150 nan 0.000 0.443 28 L N -0.610 120.621 121.223 0.013 0.000 2.043 28 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 28 L C 2.689 179.515 176.870 -0.074 0.000 1.075 28 L CA 1.975 56.802 54.840 -0.022 0.000 0.752 28 L CB -0.458 41.605 42.059 0.005 0.000 0.891 28 L HN 0.526 nan 8.230 nan 0.000 0.432 29 E N -0.282 119.885 120.200 -0.055 0.000 2.085 29 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 29 E C 2.290 178.666 176.600 -0.373 0.000 0.994 29 E CA 1.713 58.017 56.400 -0.159 0.000 0.801 29 E CB -0.203 29.465 29.700 -0.053 0.000 0.743 29 E HN 0.257 nan 8.360 nan 0.000 0.453 30 S N -0.717 114.863 115.700 -0.200 0.000 2.359 30 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 30 S C 1.936 176.398 174.600 -0.229 0.000 1.035 30 S CA 1.461 59.554 58.200 -0.178 0.000 1.018 30 S CB -0.416 62.759 63.200 -0.041 0.000 0.876 30 S HN 0.396 nan 8.310 nan 0.000 0.448 31 I N 1.974 122.442 120.570 -0.170 0.000 2.286 31 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 31 I C 2.534 178.555 176.117 -0.160 0.000 1.115 31 I CA 1.375 62.592 61.300 -0.138 0.000 1.392 31 I CB -0.499 37.433 38.000 -0.114 0.000 1.065 31 I HN 0.431 nan 8.210 nan 0.000 0.418 32 S N -0.200 115.358 115.700 -0.237 0.000 2.537 32 S HA -0.172 4.298 4.470 -0.000 0.000 0.240 32 S C 1.531 176.075 174.600 -0.093 0.000 0.981 32 S CA 0.902 58.993 58.200 -0.182 0.000 0.948 32 S CB -0.571 62.524 63.200 -0.174 0.000 0.759 32 S HN 0.490 nan 8.310 nan 0.000 0.531 33 H N 1.042 120.096 119.070 -0.027 0.000 2.551 33 H HA 0.596 5.152 4.556 -0.000 0.000 0.271 33 H C 0.922 176.232 175.328 -0.030 0.000 0.984 33 H CA -0.094 55.938 56.048 -0.027 0.000 1.164 33 H CB -0.494 29.254 29.762 -0.023 0.000 1.437 33 H HN 0.575 nan 8.280 nan 0.000 0.550 34 A N 0.737 123.582 122.820 0.042 0.000 2.302 34 A HA 0.547 4.867 4.320 -0.000 0.000 0.285 34 A C 1.043 178.621 177.584 -0.009 0.000 1.105 34 A CA -0.031 52.011 52.037 0.008 0.000 0.816 34 A CB 0.175 19.159 19.000 -0.027 0.000 1.067 34 A HN 0.328 nan 8.150 nan 0.000 0.489 35 G N 0.851 109.643 108.800 -0.013 0.000 2.349 35 G HA2 0.357 4.317 3.960 -0.000 0.000 0.232 35 G HA3 0.357 4.317 3.960 -0.000 0.000 0.232 35 G C 0.259 175.134 174.900 -0.041 0.000 1.240 35 G CA 0.390 45.476 45.100 -0.024 0.000 0.870 35 G HN 0.805 nan 8.290 nan 0.000 0.528 36 T N 0.976 115.503 114.554 -0.046 0.000 2.884 36 T HA 0.521 4.871 4.350 -0.000 0.000 0.298 36 T C 0.511 175.162 174.700 -0.081 0.000 0.998 36 T CA 0.495 62.557 62.100 -0.064 0.000 1.124 36 T CB 1.436 70.269 68.868 -0.058 0.000 0.931 36 T HN 0.952 nan 8.240 nan 0.000 0.531 37 A N 3.403 126.163 122.820 -0.100 0.000 2.386 37 A HA 0.849 5.169 4.320 -0.000 0.000 0.311 37 A C -0.706 176.794 177.584 -0.140 0.000 1.068 37 A CA -0.830 51.136 52.037 -0.119 0.000 0.743 37 A CB 0.943 19.880 19.000 -0.104 0.000 1.258 37 A HN 0.836 nan 8.150 nan 0.000 0.429 38 I N 0.897 121.368 120.570 -0.166 0.000 2.730 38 I HA 0.639 4.809 4.170 -0.000 0.000 0.298 38 I C 0.300 176.313 176.117 -0.173 0.000 1.089 38 I CA -0.746 60.451 61.300 -0.171 0.000 1.041 38 I CB 2.806 40.709 38.000 -0.162 0.000 1.235 38 I HN 0.764 nan 8.210 nan 0.000 0.423 39 G N 5.812 114.525 108.800 -0.145 0.000 2.666 39 G HA2 0.782 4.742 3.960 -0.000 0.000 0.303 39 G HA3 0.782 4.742 3.960 -0.000 0.000 0.303 39 G C -1.211 173.638 174.900 -0.085 0.000 1.412 39 G CA -0.305 44.734 45.100 -0.101 0.000 0.979 39 G HN 0.432 nan 8.290 nan 0.000 0.507 40 I N 2.870 123.410 120.570 -0.050 0.000 2.466 40 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 40 I C -0.134 176.005 176.117 0.036 0.000 1.026 40 I CA -0.714 60.581 61.300 -0.009 0.000 1.078 40 I CB 2.354 40.381 38.000 0.045 0.000 1.249 40 I HN 0.220 nan 8.210 nan 0.000 0.429 41 M N 5.834 125.471 119.600 0.061 0.000 2.157 41 M HA 0.629 5.109 4.480 -0.000 0.000 0.354 41 M C -0.416 175.963 176.300 0.132 0.000 1.170 41 M CA -0.104 55.238 55.300 0.070 0.000 1.060 41 M CB 1.364 34.008 32.600 0.073 0.000 1.615 41 M HN 0.800 nan 8.290 nan 0.000 0.460 42 A N 3.064 125.879 122.820 -0.008 0.000 2.452 42 A HA 0.609 4.929 4.320 -0.000 0.000 0.285 42 A C 0.746 178.290 177.584 -0.068 0.000 1.209 42 A CA 0.046 52.069 52.037 -0.023 0.000 0.940 42 A CB 0.403 19.363 19.000 -0.067 0.000 1.440 42 A HN 0.864 nan 8.150 nan 0.000 0.480 43 S N -0.794 114.881 115.700 -0.042 0.000 2.548 43 S HA 0.073 4.543 4.470 -0.000 0.000 0.215 43 S C -0.003 174.615 174.600 0.031 0.000 0.976 43 S CA 0.837 59.050 58.200 0.021 0.000 0.908 43 S CB -0.115 63.105 63.200 0.033 0.000 0.781 43 S HN 0.728 nan 8.310 nan 0.000 0.519 44 D N -0.954 119.384 120.400 -0.103 0.000 2.822 44 D HA 0.410 5.050 4.640 -0.000 0.000 0.327 44 D C 0.417 176.555 176.300 -0.269 0.000 1.577 44 D CA 0.018 53.995 54.000 -0.038 0.000 0.785 44 D CB 0.303 41.125 40.800 0.036 0.000 1.199 44 D HN 0.482 nan 8.370 nan 0.000 0.443 45 G N -0.099 108.196 108.800 -0.841 0.000 2.324 45 G HA2 0.413 4.373 3.960 -0.000 0.000 0.293 45 G HA3 0.413 4.373 3.960 -0.000 0.000 0.293 45 G C -2.078 172.492 174.900 -0.550 0.000 1.297 45 G CA -0.918 43.766 45.100 -0.693 0.000 0.853 45 G HN 0.113 nan 8.290 nan 0.000 0.535 46 I N -0.207 120.246 120.570 -0.195 0.000 2.692 46 I HA 0.499 4.669 4.170 -0.000 0.000 0.293 46 I C -0.553 175.575 176.117 0.017 0.000 1.200 46 I CA -1.119 60.152 61.300 -0.048 0.000 1.036 46 I CB 2.485 40.520 38.000 0.059 0.000 1.258 46 I HN 0.389 nan 8.210 nan 0.000 0.421 47 V N 6.183 126.102 119.914 0.008 0.000 2.555 47 V HA 0.569 4.689 4.120 -0.000 0.000 0.302 47 V C -0.375 175.654 176.094 -0.107 0.000 1.038 47 V CA -0.632 61.660 62.300 -0.012 0.000 0.887 47 V CB 2.200 34.031 31.823 0.014 0.000 0.991 47 V HN 0.457 nan 8.190 nan 0.000 0.434 48 L N 3.516 124.623 121.223 -0.194 0.000 2.385 48 L HA 0.915 5.255 4.340 -0.000 0.000 0.273 48 L C -0.204 176.342 176.870 -0.539 0.000 0.990 48 L CA -0.498 54.193 54.840 -0.248 0.000 0.821 48 L CB 2.014 43.999 42.059 -0.123 0.000 1.279 48 L HN 0.844 nan 8.230 nan 0.000 0.412 49 A N 2.943 125.399 122.820 -0.606 0.000 2.486 49 A HA 0.974 5.294 4.320 -0.000 0.000 0.300 49 A C -1.291 176.058 177.584 -0.392 0.000 1.048 49 A CA -0.356 51.159 52.037 -0.869 0.000 0.696 49 A CB 2.062 20.268 19.000 -1.323 0.000 1.278 49 A HN 0.766 nan 8.150 nan 0.000 0.405 50 A N 0.916 123.581 122.820 -0.259 0.000 2.549 50 A HA 0.737 5.057 4.320 -0.000 0.000 0.297 50 A C -0.862 176.681 177.584 -0.068 0.000 1.061 50 A CA -0.397 51.559 52.037 -0.136 0.000 0.690 50 A CB 1.266 20.198 19.000 -0.112 0.000 1.287 50 A HN 0.854 nan 8.150 nan 0.000 0.402 51 E N 1.484 121.653 120.200 -0.051 0.000 2.156 51 E HA 0.405 4.755 4.350 -0.000 0.000 0.279 51 E C -0.442 176.140 176.600 -0.029 0.000 0.965 51 E CA -0.543 55.840 56.400 -0.028 0.000 0.789 51 E CB 0.689 30.373 29.700 -0.027 0.000 1.098 51 E HN 0.581 nan 8.360 nan 0.000 0.397 52 R N 3.152 123.637 120.500 -0.025 0.000 2.441 52 R HA 0.217 4.557 4.340 -0.000 0.000 0.284 52 R C 0.020 176.307 176.300 -0.022 0.000 1.070 52 R CA -0.194 55.892 56.100 -0.024 0.000 1.047 52 R CB 1.019 31.304 30.300 -0.026 0.000 1.016 52 R HN 0.326 nan 8.270 nan 0.000 0.477 53 K N 1.901 122.292 120.400 -0.015 0.000 2.164 53 K HA 0.304 4.624 4.320 -0.000 0.000 0.258 53 K C -0.994 175.601 176.600 -0.010 0.000 0.951 53 K CA -0.625 55.656 56.287 -0.011 0.000 0.844 53 K CB 1.212 33.710 32.500 -0.004 0.000 1.099 53 K HN 0.315 nan 8.250 nan 0.000 0.435 54 V N 2.307 122.213 119.914 -0.012 0.000 3.434 54 V HA -0.217 3.903 4.120 -0.000 0.000 0.459 54 V C -0.692 175.392 176.094 -0.017 0.000 0.681 54 V CA 1.031 63.324 62.300 -0.012 0.000 1.967 54 V CB -1.742 30.079 31.823 -0.004 0.000 2.417 54 V HN 1.091 nan 8.190 nan 0.000 0.495 55 T N 1.458 115.999 114.554 -0.023 0.000 2.887 55 T HA 0.948 5.298 4.350 -0.000 0.000 0.292 55 T C -0.364 174.319 174.700 -0.028 0.000 1.087 55 T CA -0.199 61.882 62.100 -0.032 0.000 1.009 55 T CB 2.455 71.295 68.868 -0.046 0.000 1.203 55 T HN 1.782 nan 8.240 nan 0.000 0.518 56 S N -1.198 114.483 115.700 -0.032 0.000 2.627 56 S HA 0.409 4.879 4.470 -0.000 0.000 0.268 56 S C 0.774 175.357 174.600 -0.029 0.000 1.130 56 S CA -0.162 58.023 58.200 -0.026 0.000 0.819 56 S CB 0.874 64.064 63.200 -0.016 0.000 1.100 56 S HN 0.769 nan 8.310 nan 0.000 0.465 57 T N 2.277 116.819 114.554 -0.021 0.000 2.788 57 T HA -0.016 4.334 4.350 -0.000 0.000 0.268 57 T C 1.477 176.171 174.700 -0.009 0.000 1.044 57 T CA 1.258 63.349 62.100 -0.016 0.000 1.139 57 T CB -0.264 68.600 68.868 -0.008 0.000 0.867 57 T HN 0.381 nan 8.240 nan 0.000 0.454 58 L N 0.129 121.349 121.223 -0.006 0.000 2.418 58 L HA 0.337 4.677 4.340 -0.000 0.000 0.218 58 L C 0.671 177.542 176.870 0.001 0.000 1.125 58 L CA 0.213 55.053 54.840 0.000 0.000 0.835 58 L CB -1.231 40.829 42.059 0.002 0.000 0.953 58 L HN 0.259 nan 8.230 nan 0.000 0.454 59 L N 0.909 122.129 121.223 -0.006 0.000 2.513 59 L HA 0.006 4.346 4.340 -0.000 0.000 0.272 59 L C 0.545 177.416 176.870 0.001 0.000 1.187 59 L CA 0.223 55.061 54.840 -0.003 0.000 0.895 59 L CB 0.164 42.216 42.059 -0.012 0.000 1.147 59 L HN 0.108 nan 8.230 nan 0.000 0.483 60 E N 3.397 123.603 120.200 0.011 0.000 2.070 60 E HA 0.028 4.378 4.350 -0.000 0.000 0.282 60 E C 0.450 177.064 176.600 0.022 0.000 1.104 60 E CA 0.408 56.821 56.400 0.021 0.000 0.876 60 E CB 0.692 30.407 29.700 0.025 0.000 1.055 60 E HN 0.633 nan 8.360 nan 0.000 0.401 61 Q N 3.120 122.937 119.800 0.028 0.000 2.331 61 Q HA -0.081 4.259 4.340 -0.000 0.000 0.203 61 Q C 0.019 176.052 176.000 0.055 0.000 0.944 61 Q CA 0.602 56.425 55.803 0.033 0.000 0.892 61 Q CB 0.374 29.126 28.738 0.023 0.000 0.983 61 Q HN 0.619 nan 8.270 nan 0.000 0.482 62 D N 0.931 121.369 120.400 0.064 0.000 2.429 62 D HA -0.061 4.579 4.640 -0.000 0.000 0.230 62 D C 0.115 176.445 176.300 0.049 0.000 1.005 62 D CA 0.656 54.694 54.000 0.063 0.000 0.963 62 D CB -0.308 40.525 40.800 0.055 0.000 0.872 62 D HN 0.060 nan 8.370 nan 0.000 0.524 63 S N -1.904 113.813 115.700 0.028 0.000 3.054 63 S HA -0.115 4.355 4.470 -0.000 0.000 0.850 63 S C -0.697 173.898 174.600 -0.010 0.000 0.982 63 S CA -0.050 58.160 58.200 0.017 0.000 1.324 63 S CB -0.662 62.547 63.200 0.015 0.000 0.940 63 S HN 0.129 nan 8.310 nan 0.000 0.242 64 T N 3.191 117.722 114.554 -0.037 0.000 3.305 64 T HA 0.336 4.686 4.350 -0.000 0.000 0.309 64 T C 0.358 174.935 174.700 -0.205 0.000 0.889 64 T CA 0.034 62.041 62.100 -0.154 0.000 1.386 64 T CB 0.662 69.424 68.868 -0.176 0.000 0.929 64 T HN 0.737 nan 8.240 nan 0.000 0.538 65 E N 0.909 121.032 120.200 -0.128 0.000 2.481 65 E HA 0.281 4.631 4.350 -0.000 0.000 0.198 65 E C 1.086 177.669 176.600 -0.029 0.000 1.027 65 E CA -0.195 56.196 56.400 -0.015 0.000 0.900 65 E CB 0.367 30.085 29.700 0.031 0.000 0.993 65 E HN 0.345 nan 8.360 nan 0.000 0.482 66 K N -0.286 119.996 120.400 -0.198 0.000 2.574 66 K HA 0.208 4.528 4.320 -0.000 0.000 0.215 66 K C -0.617 175.894 176.600 -0.148 0.000 1.485 66 K CA -0.302 55.929 56.287 -0.094 0.000 1.006 66 K CB 1.009 33.474 32.500 -0.057 0.000 1.254 66 K HN -0.019 nan 8.250 nan 0.000 0.580 67 L N 1.889 122.910 121.223 -0.337 0.000 2.294 67 L HA 0.409 4.749 4.340 -0.000 0.000 0.283 67 L C -1.228 175.411 176.870 -0.384 0.000 1.015 67 L CA -0.544 54.159 54.840 -0.228 0.000 0.831 67 L CB 0.486 42.462 42.059 -0.139 0.000 1.217 67 L HN -0.007 nan 8.230 nan 0.000 0.420 68 Y N 1.857 122.177 120.300 0.034 0.000 2.485 68 Y HA 0.460 5.010 4.550 -0.000 0.000 0.345 68 Y C 0.255 176.170 175.900 0.025 0.000 0.998 68 Y CA -0.890 57.228 58.100 0.032 0.000 1.059 68 Y CB 2.005 40.485 38.460 0.034 0.000 1.234 68 Y HN 0.354 nan 8.280 nan 0.000 0.461 69 K N 2.901 123.419 120.400 0.197 0.000 2.276 69 K HA 0.337 4.657 4.320 -0.000 0.000 0.285 69 K C 0.171 176.836 176.600 0.108 0.000 1.062 69 K CA -0.061 56.299 56.287 0.121 0.000 0.918 69 K CB 0.449 33.006 32.500 0.094 0.000 1.055 69 K HN 0.811 nan 8.250 nan 0.000 0.477 70 L N 2.984 124.255 121.223 0.080 0.000 2.253 70 L HA 0.078 4.418 4.340 -0.000 0.000 0.205 70 L C 0.957 177.852 176.870 0.042 0.000 1.078 70 L CA 0.399 55.266 54.840 0.045 0.000 0.805 70 L CB -0.131 41.944 42.059 0.026 0.000 0.963 70 L HN 0.800 nan 8.230 nan 0.000 0.459 71 N N -2.143 116.588 118.700 0.053 0.000 3.227 71 N HA -0.037 4.703 4.740 -0.000 0.000 0.241 71 N C -0.783 174.766 175.510 0.065 0.000 1.480 71 N CA -0.459 52.623 53.050 0.054 0.000 0.886 71 N CB 0.905 39.419 38.487 0.044 0.000 1.406 71 N HN -0.229 nan 8.380 nan 0.000 0.514 72 D N 0.244 120.685 120.400 0.069 0.000 2.354 72 D HA -0.058 4.582 4.640 -0.000 0.000 0.216 72 D C 0.427 176.780 176.300 0.089 0.000 0.970 72 D CA 1.273 55.320 54.000 0.078 0.000 0.905 72 D CB 0.295 41.143 40.800 0.081 0.000 0.903 72 D HN 0.443 nan 8.370 nan 0.000 0.508 73 K N -0.439 120.018 120.400 0.094 0.000 2.402 73 K HA 0.307 4.627 4.320 -0.000 0.000 0.204 73 K C 0.305 176.984 176.600 0.132 0.000 1.056 73 K CA 0.043 56.406 56.287 0.126 0.000 1.069 73 K CB 1.869 34.458 32.500 0.149 0.000 0.888 73 K HN 0.015 nan 8.250 nan 0.000 0.546 74 I N 0.527 121.159 120.570 0.104 0.000 2.752 74 I HA 0.458 4.628 4.170 -0.000 0.000 0.295 74 I C -1.324 174.858 176.117 0.109 0.000 1.219 74 I CA -1.031 60.337 61.300 0.113 0.000 1.030 74 I CB 2.321 40.365 38.000 0.073 0.000 1.259 74 I HN -0.105 nan 8.210 nan 0.000 0.423 75 A N 4.322 127.222 122.820 0.133 0.000 2.566 75 A HA 0.946 5.266 4.320 -0.000 0.000 0.292 75 A C -1.267 176.397 177.584 0.133 0.000 1.112 75 A CA -0.654 51.453 52.037 0.117 0.000 0.707 75 A CB 2.088 21.143 19.000 0.091 0.000 1.302 75 A HN 0.659 nan 8.150 nan 0.000 0.409 76 V N -2.527 117.448 119.914 0.102 0.000 2.962 76 V HA 0.976 5.096 4.120 -0.000 0.000 0.313 76 V C -0.051 176.096 176.094 0.089 0.000 1.099 76 V CA -0.439 61.886 62.300 0.041 0.000 0.971 76 V CB 1.269 33.034 31.823 -0.097 0.000 1.028 76 V HN 2.072 nan 8.190 nan 0.000 0.430 77 A N 2.458 125.315 122.820 0.062 0.000 2.342 77 A HA 0.894 5.214 4.320 -0.000 0.000 0.323 77 A C -0.615 177.033 177.584 0.106 0.000 1.125 77 A CA -0.707 51.359 52.037 0.049 0.000 0.785 77 A CB 1.628 20.607 19.000 -0.035 0.000 1.221 77 A HN 1.249 nan 8.150 nan 0.000 0.463 78 V N 0.946 120.924 119.914 0.107 0.000 2.547 78 V HA 0.757 4.877 4.120 -0.000 0.000 0.299 78 V C 0.371 176.427 176.094 -0.063 0.000 1.040 78 V CA -0.115 62.206 62.300 0.034 0.000 0.913 78 V CB 1.610 33.521 31.823 0.146 0.000 0.992 78 V HN 1.276 nan 8.190 nan 0.000 0.449 79 A N 2.921 125.647 122.820 -0.157 0.000 2.522 79 A HA 0.932 5.252 4.320 -0.000 0.000 0.285 79 A C 0.130 177.627 177.584 -0.145 0.000 1.198 79 A CA 0.281 52.243 52.037 -0.125 0.000 0.742 79 A CB 0.981 19.906 19.000 -0.126 0.000 1.176 79 A HN 1.664 nan 8.150 nan 0.000 0.444 80 G N 0.764 109.507 108.800 -0.094 0.000 2.403 80 G HA2 0.346 4.306 3.960 -0.000 0.000 0.223 80 G HA3 0.346 4.306 3.960 -0.000 0.000 0.223 80 G C -1.493 173.383 174.900 -0.041 0.000 1.287 80 G CA -0.940 44.110 45.100 -0.083 0.000 0.982 80 G HN 0.680 nan 8.290 nan 0.000 0.471 81 L N 2.319 123.524 121.223 -0.030 0.000 2.418 81 L HA 0.267 4.607 4.340 -0.000 0.000 0.274 81 L C 2.187 179.063 176.870 0.010 0.000 1.135 81 L CA 0.932 55.772 54.840 0.000 0.000 0.870 81 L CB 0.182 42.247 42.059 0.010 0.000 1.154 81 L HN 0.826 nan 8.230 nan 0.000 0.462 82 T N 1.060 115.633 114.554 0.030 0.000 2.833 82 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 82 T C 1.835 176.560 174.700 0.042 0.000 1.054 82 T CA 1.178 63.312 62.100 0.057 0.000 1.135 82 T CB 0.168 69.086 68.868 0.084 0.000 0.869 82 T HN 0.687 nan 8.240 nan 0.000 0.466 83 A N 2.341 125.184 122.820 0.039 0.000 1.872 83 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 83 A C 2.085 179.701 177.584 0.053 0.000 1.187 83 A CA 1.553 53.613 52.037 0.038 0.000 0.614 83 A CB -0.816 18.207 19.000 0.039 0.000 0.826 83 A HN 0.344 nan 8.150 nan 0.000 0.442 84 D N 0.207 120.655 120.400 0.081 0.000 2.190 84 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 84 D C 2.102 178.456 176.300 0.090 0.000 0.992 84 D CA 1.408 55.519 54.000 0.185 0.000 0.854 84 D CB -0.244 40.689 40.800 0.221 0.000 0.936 84 D HN 0.448 nan 8.370 nan 0.000 0.462 85 A N 0.999 123.834 122.820 0.024 0.000 1.845 85 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 85 A C 2.031 179.599 177.584 -0.026 0.000 1.195 85 A CA 1.427 53.476 52.037 0.019 0.000 0.616 85 A CB -0.571 18.443 19.000 0.023 0.000 0.832 85 A HN 0.159 nan 8.150 nan 0.000 0.443 86 E N -0.285 119.857 120.200 -0.097 0.000 2.130 86 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 86 E C 1.953 178.498 176.600 -0.091 0.000 0.998 86 E CA 1.294 57.598 56.400 -0.160 0.000 0.806 86 E CB -0.397 29.230 29.700 -0.123 0.000 0.738 86 E HN 0.547 nan 8.360 nan 0.000 0.459 87 I N 1.101 121.651 120.570 -0.032 0.000 2.179 87 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 87 I C 2.508 178.569 176.117 -0.093 0.000 1.088 87 I CA 1.270 62.561 61.300 -0.015 0.000 1.357 87 I CB -1.135 36.919 38.000 0.091 0.000 1.051 87 I HN 0.152 nan 8.210 nan 0.000 0.409 88 L N -0.113 121.004 121.223 -0.175 0.000 2.141 88 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 88 L C 2.581 179.363 176.870 -0.146 0.000 1.094 88 L CA 1.080 55.797 54.840 -0.205 0.000 0.763 88 L CB -0.337 41.617 42.059 -0.175 0.000 0.908 88 L HN 0.167 nan 8.230 nan 0.000 0.437 89 I N -0.033 120.458 120.570 -0.133 0.000 2.163 89 I HA -0.303 3.867 4.170 -0.000 0.000 0.240 89 I C 2.293 178.341 176.117 -0.115 0.000 1.081 89 I CA 1.425 62.624 61.300 -0.168 0.000 1.353 89 I CB -0.355 37.499 38.000 -0.243 0.000 1.054 89 I HN 0.305 nan 8.210 nan 0.000 0.407 90 N N 0.512 119.156 118.700 -0.094 0.000 2.192 90 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 90 N C 1.851 177.343 175.510 -0.030 0.000 1.013 90 N CA 2.175 55.195 53.050 -0.050 0.000 0.863 90 N CB -0.155 38.312 38.487 -0.032 0.000 0.990 90 N HN 0.464 nan 8.380 nan 0.000 0.430 91 T N -3.056 111.475 114.554 -0.039 0.000 2.985 91 T HA 0.185 4.535 4.350 -0.000 0.000 0.266 91 T C 1.833 176.526 174.700 -0.012 0.000 1.076 91 T CA 0.898 62.990 62.100 -0.013 0.000 1.135 91 T CB -0.369 68.493 68.868 -0.011 0.000 0.890 91 T HN 0.169 nan 8.240 nan 0.000 0.480 92 A N 1.905 124.689 122.820 -0.061 0.000 1.897 92 A HA 0.085 4.405 4.320 -0.000 0.000 0.215 92 A C 2.588 180.163 177.584 -0.015 0.000 1.181 92 A CA 1.070 53.064 52.037 -0.072 0.000 0.620 92 A CB -0.609 18.303 19.000 -0.147 0.000 0.821 92 A HN 0.537 nan 8.150 nan 0.000 0.443 93 R N -0.444 120.045 120.500 -0.018 0.000 2.091 93 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 93 R C 1.989 178.308 176.300 0.031 0.000 1.136 93 R CA 1.754 57.858 56.100 0.006 0.000 0.959 93 R CB -0.540 29.762 30.300 0.002 0.000 0.856 93 R HN 0.570 nan 8.270 nan 0.000 0.437 94 I N -0.785 119.806 120.570 0.036 0.000 2.142 94 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 94 I C 2.394 178.554 176.117 0.071 0.000 1.078 94 I CA 1.582 62.909 61.300 0.045 0.000 1.343 94 I CB -0.390 37.634 38.000 0.040 0.000 1.046 94 I HN 0.257 nan 8.210 nan 0.000 0.405 95 H N 0.831 119.900 119.070 -0.002 0.000 2.457 95 H HA -0.150 4.406 4.556 -0.000 0.000 0.297 95 H C 2.089 177.439 175.328 0.037 0.000 1.092 95 H CA 1.422 57.478 56.048 0.014 0.000 1.309 95 H CB 0.168 29.920 29.762 -0.017 0.000 1.382 95 H HN 0.363 nan 8.280 nan 0.000 0.535 96 A N 0.241 123.138 122.820 0.128 0.000 1.855 96 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 96 A C 2.263 179.897 177.584 0.083 0.000 1.191 96 A CA 1.429 53.520 52.037 0.089 0.000 0.613 96 A CB -0.363 18.667 19.000 0.049 0.000 0.829 96 A HN 0.451 nan 8.150 nan 0.000 0.442 97 Q N 0.218 120.051 119.800 0.055 0.000 2.135 97 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 97 Q C 1.806 177.822 176.000 0.026 0.000 0.981 97 Q CA 1.596 57.425 55.803 0.043 0.000 0.856 97 Q CB -0.637 28.118 28.738 0.029 0.000 0.902 97 Q HN 0.656 nan 8.270 nan 0.000 0.425 98 N N 0.230 118.922 118.700 -0.013 0.000 2.058 98 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 98 N C 1.610 177.102 175.510 -0.030 0.000 1.037 98 N CA 1.069 54.083 53.050 -0.060 0.000 0.848 98 N CB -0.712 37.691 38.487 -0.140 0.000 1.021 98 N HN 0.312 nan 8.380 nan 0.000 0.422 99 Y N 1.018 121.246 120.300 -0.120 0.000 2.151 99 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 99 Y C 2.225 178.192 175.900 0.112 0.000 1.166 99 Y CA 1.251 59.370 58.100 0.031 0.000 1.163 99 Y CB -0.443 38.016 38.460 -0.002 0.000 0.974 99 Y HN 0.039 nan 8.280 nan 0.000 0.511 100 L N 1.034 122.388 121.223 0.218 0.000 1.955 100 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 100 L C 2.515 179.406 176.870 0.034 0.000 1.072 100 L CA 2.519 57.444 54.840 0.142 0.000 0.755 100 L CB -1.172 40.953 42.059 0.111 0.000 0.888 100 L HN 0.264 nan 8.230 nan 0.000 0.432 101 K N -1.505 118.893 120.400 -0.003 0.000 2.020 101 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 101 K C 1.869 178.399 176.600 -0.116 0.000 1.050 101 K CA 2.351 58.609 56.287 -0.048 0.000 0.929 101 K CB -0.384 32.085 32.500 -0.052 0.000 0.714 101 K HN 0.464 nan 8.250 nan 0.000 0.443 102 T N -0.532 113.908 114.554 -0.189 0.000 2.746 102 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 102 T C 0.971 175.365 174.700 -0.510 0.000 1.039 102 T CA 1.615 63.475 62.100 -0.401 0.000 1.142 102 T CB -0.206 68.310 68.868 -0.586 0.000 0.866 102 T HN 0.347 nan 8.240 nan 0.000 0.444 103 Y N -0.018 120.113 120.300 -0.282 0.000 2.500 103 Y HA 0.398 4.948 4.550 -0.000 0.000 0.246 103 Y C 1.103 176.923 175.900 -0.134 0.000 1.146 103 Y CA -0.904 57.041 58.100 -0.257 0.000 1.230 103 Y CB 0.117 38.300 38.460 -0.462 0.000 1.214 103 Y HN 0.033 nan 8.280 nan 0.000 0.526 104 N N 1.778 120.501 118.700 0.039 0.000 2.714 104 N HA -0.222 4.518 4.740 -0.000 0.000 0.250 104 N C -0.762 174.796 175.510 0.079 0.000 1.117 104 N CA 1.270 54.348 53.050 0.046 0.000 0.719 104 N CB -0.754 37.745 38.487 0.020 0.000 1.081 104 N HN 0.577 nan 8.380 nan 0.000 0.557 105 E N -0.131 120.146 120.200 0.128 0.000 2.317 105 E HA 0.264 4.614 4.350 -0.000 0.000 0.270 105 E C -0.959 175.775 176.600 0.224 0.000 0.885 105 E CA -0.818 55.673 56.400 0.151 0.000 0.760 105 E CB 1.414 31.209 29.700 0.158 0.000 1.227 105 E HN 0.027 nan 8.360 nan 0.000 0.434 106 D N 1.517 122.007 120.400 0.150 0.000 2.382 106 D HA 0.082 4.722 4.640 -0.000 0.000 0.240 106 D C -0.072 176.274 176.300 0.077 0.000 1.146 106 D CA 0.189 54.262 54.000 0.122 0.000 0.897 106 D CB 0.908 41.752 40.800 0.074 0.000 1.197 106 D HN 0.345 nan 8.370 nan 0.000 0.432 107 I N 2.231 122.769 120.570 -0.053 0.000 2.496 107 I HA 0.097 4.267 4.170 -0.000 0.000 0.285 107 I C -2.172 173.715 176.117 -0.385 0.000 1.080 107 I CA -1.650 59.347 61.300 -0.504 0.000 1.404 107 I CB 0.913 38.637 38.000 -0.460 0.000 1.403 107 I HN 0.017 nan 8.210 nan 0.000 0.539 108 P HA -0.023 nan 4.420 nan 0.000 0.264 108 P C 0.889 178.046 177.300 -0.239 0.000 1.193 108 P CA -0.192 62.743 63.100 -0.275 0.000 0.763 108 P CB 0.781 32.320 31.700 -0.268 0.000 0.810 109 V N 3.493 123.327 119.914 -0.132 0.000 2.278 109 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 109 V C 2.160 178.087 176.094 -0.278 0.000 1.062 109 V CA 2.183 64.409 62.300 -0.122 0.000 1.038 109 V CB -0.961 30.898 31.823 0.059 0.000 0.646 109 V HN 0.711 nan 8.190 nan 0.000 0.447 110 E N -0.192 119.871 120.200 -0.228 0.000 2.153 110 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 110 E C 2.204 178.528 176.600 -0.460 0.000 0.988 110 E CA 1.388 57.513 56.400 -0.457 0.000 0.811 110 E CB -0.091 29.508 29.700 -0.168 0.000 0.746 110 E HN 0.652 nan 8.360 nan 0.000 0.466 111 I N 1.063 121.434 120.570 -0.332 0.000 2.202 111 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 111 I C 2.715 178.595 176.117 -0.394 0.000 1.091 111 I CA 0.706 61.819 61.300 -0.311 0.000 1.368 111 I CB -0.341 37.488 38.000 -0.285 0.000 1.058 111 I HN 0.244 nan 8.210 nan 0.000 0.410 112 L N 0.590 121.572 121.223 -0.400 0.000 1.989 112 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 112 L C 2.636 179.148 176.870 -0.597 0.000 1.071 112 L CA 1.551 56.141 54.840 -0.415 0.000 0.749 112 L CB -0.174 41.684 42.059 -0.335 0.000 0.890 112 L HN -0.015 nan 8.230 nan 0.000 0.431 113 V N 0.223 119.665 119.914 -0.785 0.000 2.252 113 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 113 V C 2.769 178.320 176.094 -0.906 0.000 1.056 113 V CA 2.411 64.077 62.300 -1.057 0.000 1.022 113 V CB -0.785 30.292 31.823 -1.243 0.000 0.641 113 V HN 0.550 nan 8.190 nan 0.000 0.445 114 R N -0.200 119.733 120.500 -0.944 0.000 2.105 114 R HA -0.252 4.088 4.340 -0.000 0.000 0.239 114 R C 2.421 178.439 176.300 -0.470 0.000 1.135 114 R CA 2.119 57.720 56.100 -0.831 0.000 0.967 114 R CB -0.248 29.744 30.300 -0.513 0.000 0.861 114 R HN 0.359 nan 8.270 nan 0.000 0.442 115 R N 0.837 121.062 120.500 -0.457 0.000 2.073 115 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 115 R C 2.280 178.399 176.300 -0.303 0.000 1.134 115 R CA 1.497 57.355 56.100 -0.402 0.000 0.952 115 R CB -0.824 29.045 30.300 -0.718 0.000 0.850 115 R HN 0.312 nan 8.270 nan 0.000 0.433 116 L N -0.075 120.949 121.223 -0.331 0.000 2.042 116 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 116 L C 2.103 178.920 176.870 -0.089 0.000 1.076 116 L CA 1.851 56.575 54.840 -0.193 0.000 0.749 116 L CB -0.318 41.636 42.059 -0.175 0.000 0.893 116 L HN 0.291 nan 8.230 nan 0.000 0.432 117 S N -0.610 115.012 115.700 -0.129 0.000 2.399 117 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 117 S C 1.443 176.062 174.600 0.032 0.000 1.022 117 S CA 1.191 59.389 58.200 -0.003 0.000 0.983 117 S CB -0.271 62.920 63.200 -0.014 0.000 0.803 117 S HN 0.480 nan 8.310 nan 0.000 0.480 118 D N 1.310 121.696 120.400 -0.023 0.000 2.183 118 D HA 0.030 4.670 4.640 -0.000 0.000 0.203 118 D C 1.829 178.170 176.300 0.067 0.000 0.969 118 D CA 0.718 54.732 54.000 0.024 0.000 0.842 118 D CB -0.151 40.643 40.800 -0.009 0.000 0.957 118 D HN 0.367 nan 8.370 nan 0.000 0.484 119 I N 1.034 121.637 120.570 0.056 0.000 2.226 119 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 119 I C 2.320 178.595 176.117 0.262 0.000 1.100 119 I CA 1.080 62.464 61.300 0.140 0.000 1.374 119 I CB -0.054 37.988 38.000 0.070 0.000 1.057 119 I HN -0.084 nan 8.210 nan 0.000 0.413 120 K N 0.210 120.717 120.400 0.178 0.000 2.025 120 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 120 K C 2.183 178.914 176.600 0.219 0.000 1.049 120 K CA 1.019 57.444 56.287 0.229 0.000 0.933 120 K CB -0.268 32.322 32.500 0.150 0.000 0.714 120 K HN 0.193 nan 8.250 nan 0.000 0.438 121 Q N 0.832 120.717 119.800 0.141 0.000 2.248 121 Q HA -0.160 4.180 4.340 -0.000 0.000 0.208 121 Q C 1.891 177.905 176.000 0.023 0.000 0.984 121 Q CA 1.882 57.737 55.803 0.087 0.000 0.875 121 Q CB -0.302 28.483 28.738 0.079 0.000 0.910 121 Q HN 0.439 nan 8.270 nan 0.000 0.433 122 G N -0.506 108.319 108.800 0.041 0.000 2.433 122 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 122 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 122 G C 0.990 175.634 174.900 -0.426 0.000 1.186 122 G CA 0.767 45.734 45.100 -0.222 0.000 0.779 122 G HN 0.418 nan 8.290 nan 0.000 0.543 123 Y N 1.207 121.417 120.300 -0.150 0.000 2.465 123 Y HA -0.064 4.486 4.550 -0.000 0.000 0.289 123 Y C 3.124 178.932 175.900 -0.154 0.000 1.150 123 Y CA 1.441 59.465 58.100 -0.128 0.000 1.293 123 Y CB -0.343 38.100 38.460 -0.028 0.000 0.977 123 Y HN 0.138 nan 8.280 nan 0.000 0.556 124 T N -1.323 113.213 114.554 -0.030 0.000 3.014 124 T HA -0.116 4.234 4.350 -0.000 0.000 0.263 124 T C 1.720 176.321 174.700 -0.164 0.000 1.078 124 T CA 1.145 63.204 62.100 -0.069 0.000 1.135 124 T CB 0.062 68.913 68.868 -0.028 0.000 0.895 124 T HN 0.381 nan 8.240 nan 0.000 0.480 125 Q N -0.099 119.546 119.800 -0.259 0.000 2.245 125 Q HA 0.107 4.447 4.340 -0.000 0.000 0.236 125 Q C -0.483 175.419 176.000 -0.164 0.000 0.842 125 Q CA -0.109 55.565 55.803 -0.215 0.000 0.945 125 Q CB 0.579 29.256 28.738 -0.102 0.000 1.122 125 Q HN 0.757 nan 8.270 nan 0.000 0.506 126 H N -5.289 113.727 119.070 -0.090 0.000 3.003 126 H HA 0.581 5.137 4.556 -0.000 0.000 0.327 126 H C 0.283 175.530 175.328 -0.134 0.000 1.353 126 H CA -0.311 55.678 56.048 -0.097 0.000 1.142 126 H CB 0.815 30.528 29.762 -0.082 0.000 1.864 126 H HN 0.018 nan 8.280 nan 0.000 0.529 127 G N -0.492 108.350 108.800 0.069 0.000 2.313 127 G HA2 0.117 4.077 3.960 -0.000 0.000 0.215 127 G HA3 0.117 4.077 3.960 -0.000 0.000 0.215 127 G C 1.260 176.135 174.900 -0.041 0.000 1.023 127 G CA 0.807 45.900 45.100 -0.012 0.000 0.626 127 G HN 2.087 nan 8.290 nan 0.000 0.503 128 G N -0.148 108.624 108.800 -0.046 0.000 2.176 128 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.252 128 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.252 128 G C 0.215 175.105 174.900 -0.017 0.000 1.024 128 G CA 0.927 46.011 45.100 -0.026 0.000 0.755 128 G HN 1.397 nan 8.290 nan 0.000 0.507 129 L N -0.567 120.644 121.223 -0.019 0.000 2.322 129 L HA 0.660 5.000 4.340 -0.000 0.000 0.269 129 L C 1.253 178.153 176.870 0.050 0.000 1.012 129 L CA -1.513 53.343 54.840 0.026 0.000 0.815 129 L CB 1.391 43.492 42.059 0.069 0.000 1.295 129 L HN 0.402 nan 8.230 nan 0.000 0.438 130 R N 0.792 121.295 120.500 0.005 0.000 2.594 130 R HA 0.403 4.743 4.340 -0.000 0.000 0.272 130 R C -2.622 173.613 176.300 -0.108 0.000 1.074 130 R CA -1.202 54.877 56.100 -0.035 0.000 1.105 130 R CB 0.101 30.367 30.300 -0.057 0.000 1.008 130 R HN 0.216 nan 8.270 nan 0.000 0.472 131 P HA 0.067 nan 4.420 nan 0.000 0.282 131 P C -0.975 176.092 177.300 -0.388 0.000 1.286 131 P CA -0.183 62.807 63.100 -0.184 0.000 0.777 131 P CB 0.305 31.994 31.700 -0.019 0.000 1.184 132 F N -0.935 118.886 119.950 -0.215 0.000 2.404 132 F HA 0.421 4.948 4.527 -0.000 0.000 0.339 132 F C 1.434 177.153 175.800 -0.135 0.000 1.105 132 F CA -0.198 57.686 58.000 -0.194 0.000 1.087 132 F CB 0.480 39.345 39.000 -0.224 0.000 1.143 132 F HN 0.174 nan 8.300 nan 0.000 0.491 133 G N 2.938 111.759 108.800 0.035 0.000 3.343 133 G HA2 0.477 4.437 3.960 -0.000 0.000 0.264 133 G HA3 0.477 4.437 3.960 -0.000 0.000 0.264 133 G C -0.926 173.940 174.900 -0.057 0.000 0.884 133 G CA -0.120 44.973 45.100 -0.013 0.000 1.916 133 G HN 0.435 nan 8.290 nan 0.000 0.618 134 V N 0.016 119.867 119.914 -0.105 0.000 2.971 134 V HA 0.693 4.813 4.120 -0.000 0.000 0.309 134 V C -0.362 175.500 176.094 -0.387 0.000 1.130 134 V CA -0.761 61.365 62.300 -0.289 0.000 0.964 134 V CB 2.427 33.998 31.823 -0.420 0.000 1.029 134 V HN 0.384 nan 8.190 nan 0.000 0.427 135 S N 2.167 117.567 115.700 -0.501 0.000 2.541 135 S HA 0.840 5.310 4.470 -0.000 0.000 0.280 135 S C -1.338 172.924 174.600 -0.564 0.000 1.112 135 S CA -0.396 57.565 58.200 -0.399 0.000 0.925 135 S CB 1.525 64.611 63.200 -0.190 0.000 1.067 135 S HN 0.474 nan 8.310 nan 0.000 0.479 136 F N 1.515 121.367 119.950 -0.164 0.000 2.546 136 F HA 0.630 5.157 4.527 -0.000 0.000 0.320 136 F C -0.178 175.406 175.800 -0.360 0.000 1.076 136 F CA -0.904 56.884 58.000 -0.354 0.000 0.928 136 F CB 1.388 39.946 39.000 -0.736 0.000 1.189 136 F HN 0.283 nan 8.300 nan 0.000 0.465 137 I N 2.970 123.474 120.570 -0.111 0.000 2.410 137 I HA 0.280 4.450 4.170 -0.000 0.000 0.286 137 I C -1.321 174.735 176.117 -0.102 0.000 1.009 137 I CA -0.700 60.567 61.300 -0.055 0.000 1.111 137 I CB 1.246 39.225 38.000 -0.034 0.000 1.262 137 I HN 0.481 nan 8.210 nan 0.000 0.443 138 Y N 4.728 125.144 120.300 0.193 0.000 2.330 138 Y HA 0.655 5.205 4.550 -0.000 0.000 0.336 138 Y C 0.435 176.431 175.900 0.161 0.000 1.036 138 Y CA -0.825 57.362 58.100 0.145 0.000 1.125 138 Y CB 1.707 40.249 38.460 0.138 0.000 1.194 138 Y HN 0.559 nan 8.280 nan 0.000 0.469 139 A N 2.553 125.533 122.820 0.267 0.000 2.291 139 A HA 0.841 5.161 4.320 -0.000 0.000 0.311 139 A C -0.070 177.655 177.584 0.236 0.000 1.224 139 A CA -0.168 52.002 52.037 0.222 0.000 0.821 139 A CB 0.314 19.404 19.000 0.151 0.000 1.172 139 A HN 0.896 nan 8.150 nan 0.000 0.494 140 G N 0.175 109.130 108.800 0.259 0.000 2.692 140 G HA2 0.548 4.508 3.960 -0.000 0.000 0.291 140 G HA3 0.548 4.508 3.960 -0.000 0.000 0.291 140 G C -1.882 173.162 174.900 0.241 0.000 1.423 140 G CA -0.468 44.770 45.100 0.230 0.000 0.843 140 G HN 0.845 nan 8.290 nan 0.000 0.486 141 Y N 0.901 121.236 120.300 0.058 0.000 2.485 141 Y HA 0.627 5.177 4.550 -0.000 0.000 0.345 141 Y C -1.092 174.780 175.900 -0.047 0.000 0.998 141 Y CA -0.695 57.369 58.100 -0.061 0.000 1.059 141 Y CB 2.397 40.749 38.460 -0.179 0.000 1.234 141 Y HN 0.859 nan 8.280 nan 0.000 0.461 142 D N 2.392 122.131 120.400 -1.101 0.000 2.654 142 D HA 0.101 4.741 4.640 -0.000 0.000 0.231 142 D C -0.887 174.964 176.300 -0.749 0.000 1.239 142 D CA -0.656 52.943 54.000 -0.668 0.000 0.790 142 D CB 0.806 41.445 40.800 -0.269 0.000 1.480 142 D HN 0.601 nan 8.370 nan 0.000 0.442 143 D N 0.926 121.118 120.400 -0.347 0.000 2.430 143 D HA -0.210 4.429 4.640 -0.000 0.000 0.260 143 D C 0.236 176.400 176.300 -0.227 0.000 1.244 143 D CA -0.011 53.871 54.000 -0.197 0.000 0.986 143 D CB -0.483 40.274 40.800 -0.073 0.000 0.925 143 D HN 0.391 nan 8.370 nan 0.000 0.506 144 Y N 1.119 121.312 120.300 -0.178 0.000 2.694 144 Y HA -0.158 4.392 4.550 -0.000 0.000 0.279 144 Y C 2.381 178.175 175.900 -0.177 0.000 1.166 144 Y CA 0.720 58.743 58.100 -0.127 0.000 1.480 144 Y CB -0.947 37.471 38.460 -0.071 0.000 0.956 144 Y HN 0.425 nan 8.280 nan 0.000 0.595 145 G N -1.036 107.598 108.800 -0.276 0.000 2.574 145 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.301 145 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.301 145 G C -0.370 174.313 174.900 -0.361 0.000 1.166 145 G CA 0.239 45.039 45.100 -0.500 0.000 0.971 145 G HN 0.214 nan 8.290 nan 0.000 0.542 146 Y N 2.896 123.266 120.300 0.115 0.000 2.336 146 Y HA 0.621 5.171 4.550 -0.000 0.000 0.335 146 Y C 0.981 176.916 175.900 0.059 0.000 1.046 146 Y CA 0.286 58.476 58.100 0.151 0.000 1.198 146 Y CB 1.389 39.953 38.460 0.173 0.000 1.182 146 Y HN 0.568 nan 8.280 nan 0.000 0.502 147 Q N 2.414 122.353 119.800 0.232 0.000 2.389 147 Q HA 0.681 5.021 4.340 -0.000 0.000 0.277 147 Q C -1.948 174.097 176.000 0.074 0.000 1.082 147 Q CA -1.087 54.746 55.803 0.051 0.000 0.810 147 Q CB 3.063 31.837 28.738 0.060 0.000 1.374 147 Q HN 0.505 nan 8.270 nan 0.000 0.422 148 L N 2.002 123.171 121.223 -0.090 0.000 2.476 148 L HA 0.578 4.918 4.340 -0.000 0.000 0.269 148 L C -2.007 174.840 176.870 -0.039 0.000 0.965 148 L CA -0.173 54.701 54.840 0.057 0.000 0.845 148 L CB 1.396 43.507 42.059 0.087 0.000 1.259 148 L HN 0.632 nan 8.230 nan 0.000 0.403 149 Y N 1.485 121.986 120.300 0.334 0.000 2.665 149 Y HA 0.820 5.370 4.550 -0.000 0.000 0.336 149 Y C 0.074 176.275 175.900 0.501 0.000 1.085 149 Y CA -0.752 57.596 58.100 0.412 0.000 1.096 149 Y CB 2.563 41.256 38.460 0.388 0.000 1.301 149 Y HN 0.453 nan 8.280 nan 0.000 0.493 150 T N 0.998 115.993 114.554 0.735 0.000 2.956 150 T HA 0.617 4.967 4.350 -0.000 0.000 0.312 150 T C -1.584 173.417 174.700 0.502 0.000 1.151 150 T CA -0.725 61.680 62.100 0.508 0.000 1.024 150 T CB 0.847 69.977 68.868 0.436 0.000 1.140 150 T HN 0.734 nan 8.240 nan 0.000 0.473 151 S N 2.864 118.790 115.700 0.377 0.000 2.569 151 S HA 0.877 5.347 4.470 -0.000 0.000 0.280 151 S C -0.892 173.820 174.600 0.187 0.000 1.111 151 S CA -0.939 57.474 58.200 0.356 0.000 0.887 151 S CB 1.758 65.237 63.200 0.465 0.000 1.095 151 S HN 0.932 nan 8.310 nan 0.000 0.476 152 N N -0.365 118.424 118.700 0.149 0.000 2.831 152 N HA 0.627 5.367 4.740 -0.000 0.000 0.276 152 N C -2.860 172.693 175.510 0.071 0.000 1.416 152 N CA -2.105 50.980 53.050 0.058 0.000 0.799 152 N CB 0.174 38.695 38.487 0.056 0.000 1.554 152 N HN 0.232 nan 8.380 nan 0.000 0.541 153 P HA -0.185 nan 4.420 nan 0.000 0.219 153 P C 0.635 177.983 177.300 0.080 0.000 1.144 153 P CA 1.733 64.871 63.100 0.064 0.000 0.806 153 P CB 0.011 31.734 31.700 0.038 0.000 0.771 154 S N -2.391 113.355 115.700 0.077 0.000 2.603 154 S HA 0.199 4.669 4.470 -0.000 0.000 0.220 154 S C 1.650 176.309 174.600 0.098 0.000 0.967 154 S CA 0.471 58.717 58.200 0.077 0.000 0.920 154 S CB -1.153 62.089 63.200 0.069 0.000 0.773 154 S HN 0.280 nan 8.310 nan 0.000 0.529 155 G N 1.506 110.379 108.800 0.123 0.000 2.143 155 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 155 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 155 G C -0.154 174.859 174.900 0.189 0.000 0.991 155 G CA 0.219 45.407 45.100 0.147 0.000 0.689 155 G HN 0.711 nan 8.290 nan 0.000 0.522 156 N N -0.171 118.636 118.700 0.178 0.000 2.473 156 N HA 0.647 5.387 4.740 -0.000 0.000 0.291 156 N C -0.184 175.487 175.510 0.269 0.000 1.083 156 N CA -0.503 52.651 53.050 0.173 0.000 0.951 156 N CB 0.859 39.401 38.487 0.091 0.000 1.164 156 N HN 0.496 nan 8.380 nan 0.000 0.480 157 Y N -0.592 119.766 120.300 0.097 0.000 2.581 157 Y HA 0.677 5.227 4.550 -0.000 0.000 0.345 157 Y C -1.015 174.959 175.900 0.123 0.000 1.036 157 Y CA -0.846 57.343 58.100 0.148 0.000 1.042 157 Y CB 1.457 39.986 38.460 0.114 0.000 1.289 157 Y HN 0.444 nan 8.280 nan 0.000 0.471 158 T N -0.880 113.787 114.554 0.187 0.000 2.802 158 T HA 0.717 5.067 4.350 -0.000 0.000 0.311 158 T C -0.448 174.210 174.700 -0.070 0.000 1.405 158 T CA -0.506 61.537 62.100 -0.095 0.000 1.016 158 T CB 1.183 69.880 68.868 -0.286 0.000 1.352 158 T HN 1.303 nan 8.240 nan 0.000 0.498 159 G N -0.632 107.901 108.800 -0.445 0.000 2.410 159 G HA2 0.641 4.601 3.960 -0.000 0.000 0.330 159 G HA3 0.641 4.601 3.960 -0.000 0.000 0.330 159 G C -1.752 172.639 174.900 -0.848 0.000 1.142 159 G CA -0.980 43.759 45.100 -0.603 0.000 0.902 159 G HN 0.693 nan 8.290 nan 0.000 0.491 160 W N -0.195 120.989 121.300 -0.193 0.000 3.083 160 W HA 0.487 5.147 4.660 -0.000 0.000 0.333 160 W C 0.868 177.280 176.519 -0.178 0.000 1.217 160 W CA -0.922 56.329 57.345 -0.156 0.000 1.170 160 W CB 2.273 31.661 29.460 -0.121 0.000 1.437 160 W HN 0.457 nan 8.180 nan 0.000 0.557 161 K N 1.180 121.618 120.400 0.063 0.000 2.211 161 K HA 0.457 4.777 4.320 -0.000 0.000 0.201 161 K C 0.362 176.759 176.600 -0.338 0.000 1.052 161 K CA 0.692 56.893 56.287 -0.143 0.000 0.973 161 K CB 0.482 32.841 32.500 -0.235 0.000 0.766 161 K HN 0.335 nan 8.250 nan 0.000 0.466 162 A N 0.923 123.550 122.820 -0.322 0.000 2.589 162 A HA 0.668 4.988 4.320 -0.000 0.000 0.296 162 A C -1.691 175.733 177.584 -0.266 0.000 1.062 162 A CA -0.604 51.245 52.037 -0.313 0.000 0.686 162 A CB 1.375 20.088 19.000 -0.478 0.000 1.282 162 A HN 0.066 nan 8.150 nan 0.000 0.404 163 I N 0.258 120.653 120.570 -0.290 0.000 3.099 163 I HA 0.731 4.901 4.170 -0.000 0.000 0.308 163 I C -0.688 175.225 176.117 -0.341 0.000 1.405 163 I CA 0.493 61.505 61.300 -0.479 0.000 0.953 163 I CB 2.309 39.805 38.000 -0.841 0.000 1.324 163 I HN 1.376 nan 8.210 nan 0.000 0.495 164 S N 2.775 118.255 115.700 -0.367 0.000 2.570 164 S HA 0.964 5.434 4.470 -0.000 0.000 0.270 164 S C -1.163 173.297 174.600 -0.234 0.000 1.149 164 S CA -0.273 57.780 58.200 -0.245 0.000 0.837 164 S CB 1.477 64.561 63.200 -0.193 0.000 1.124 164 S HN 1.552 nan 8.310 nan 0.000 0.465 165 V N -2.072 117.740 119.914 -0.170 0.000 3.147 165 V HA 1.034 5.154 4.120 -0.000 0.000 0.306 165 V C 0.564 176.589 176.094 -0.115 0.000 1.209 165 V CA 0.087 62.300 62.300 -0.144 0.000 1.023 165 V CB 0.659 32.402 31.823 -0.134 0.000 1.059 165 V HN 2.491 nan 8.190 nan 0.000 0.435 166 G N 0.812 109.551 108.800 -0.102 0.000 2.464 166 G HA2 0.402 4.362 3.960 -0.000 0.000 0.216 166 G HA3 0.402 4.362 3.960 -0.000 0.000 0.216 166 G C 0.206 175.067 174.900 -0.066 0.000 1.186 166 G CA -0.113 44.938 45.100 -0.082 0.000 1.010 166 G HN 2.414 nan 8.290 nan 0.000 0.585 167 A N -0.011 122.784 122.820 -0.042 0.000 2.388 167 A HA 0.571 4.891 4.320 -0.000 0.000 0.257 167 A C 1.107 178.672 177.584 -0.032 0.000 1.095 167 A CA 1.082 53.108 52.037 -0.019 0.000 0.791 167 A CB -0.155 18.848 19.000 0.005 0.000 1.029 167 A HN 1.969 nan 8.150 nan 0.000 0.489 168 N N 0.632 119.318 118.700 -0.024 0.000 2.747 168 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 168 N C 1.008 176.488 175.510 -0.050 0.000 1.107 168 N CA 1.453 54.485 53.050 -0.030 0.000 0.707 168 N CB -2.219 36.252 38.487 -0.026 0.000 1.054 168 N HN 1.011 nan 8.380 nan 0.000 0.555 169 T N -3.908 110.608 114.554 -0.063 0.000 2.684 169 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 169 T C 1.851 176.502 174.700 -0.082 0.000 1.036 169 T CA 1.827 63.873 62.100 -0.090 0.000 1.148 169 T CB -0.370 68.435 68.868 -0.104 0.000 0.863 169 T HN 0.285 nan 8.240 nan 0.000 0.436 170 S N 1.358 117.023 115.700 -0.058 0.000 2.370 170 S HA -0.043 4.427 4.470 -0.000 0.000 0.226 170 S C 2.402 176.978 174.600 -0.041 0.000 1.033 170 S CA 1.346 59.519 58.200 -0.046 0.000 1.011 170 S CB -0.951 62.232 63.200 -0.028 0.000 0.852 170 S HN 0.733 nan 8.310 nan 0.000 0.457 171 A N 1.534 124.333 122.820 -0.036 0.000 1.835 171 A HA 0.161 4.481 4.320 -0.000 0.000 0.215 171 A C 2.502 180.064 177.584 -0.037 0.000 1.199 171 A CA 1.997 54.016 52.037 -0.030 0.000 0.615 171 A CB -1.602 17.383 19.000 -0.025 0.000 0.838 171 A HN 0.740 nan 8.150 nan 0.000 0.444 172 A N -1.442 121.348 122.820 -0.050 0.000 1.892 172 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 172 A C 2.161 179.702 177.584 -0.072 0.000 1.188 172 A CA 2.352 54.353 52.037 -0.060 0.000 0.631 172 A CB -0.631 18.323 19.000 -0.077 0.000 0.822 172 A HN 0.519 nan 8.150 nan 0.000 0.447 173 Q N -0.557 119.188 119.800 -0.091 0.000 2.061 173 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 173 Q C 2.187 178.151 176.000 -0.060 0.000 0.984 173 Q CA 2.497 58.237 55.803 -0.105 0.000 0.846 173 Q CB -1.021 27.644 28.738 -0.122 0.000 0.902 173 Q HN 0.631 nan 8.270 nan 0.000 0.421 174 T N 0.833 115.363 114.554 -0.040 0.000 2.720 174 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 174 T C 1.714 176.409 174.700 -0.009 0.000 1.037 174 T CA 1.423 63.512 62.100 -0.018 0.000 1.144 174 T CB -0.285 68.575 68.868 -0.014 0.000 0.864 174 T HN 0.234 nan 8.240 nan 0.000 0.444 175 L N 0.349 121.564 121.223 -0.013 0.000 2.083 175 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 175 L C 2.485 179.362 176.870 0.011 0.000 1.083 175 L CA 1.109 55.948 54.840 -0.001 0.000 0.752 175 L CB -0.728 41.328 42.059 -0.006 0.000 0.899 175 L HN 0.262 nan 8.230 nan 0.000 0.433 176 L N -0.486 120.735 121.223 -0.004 0.000 2.056 176 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 176 L C 2.684 179.584 176.870 0.050 0.000 1.078 176 L CA 1.244 56.090 54.840 0.011 0.000 0.749 176 L CB -0.496 41.527 42.059 -0.060 0.000 0.901 176 L HN 0.328 nan 8.230 nan 0.000 0.433 177 Q N -0.153 119.661 119.800 0.024 0.000 2.291 177 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 177 Q C 2.236 178.276 176.000 0.067 0.000 0.976 177 Q CA 1.372 57.206 55.803 0.051 0.000 0.875 177 Q CB 0.047 28.802 28.738 0.028 0.000 0.927 177 Q HN 0.452 nan 8.270 nan 0.000 0.450 178 M N -0.202 119.428 119.600 0.051 0.000 2.073 178 M HA -0.132 4.348 4.480 -0.000 0.000 0.259 178 M C 0.617 176.949 176.300 0.054 0.000 1.079 178 M CA 1.725 57.051 55.300 0.043 0.000 1.131 178 M CB 0.253 32.869 32.600 0.027 0.000 1.316 178 M HN 0.128 nan 8.290 nan 0.000 0.415 179 D N -1.108 119.330 120.400 0.064 0.000 2.339 179 D HA 0.010 4.650 4.640 -0.000 0.000 0.217 179 D C -0.346 176.003 176.300 0.081 0.000 1.050 179 D CA 0.186 54.221 54.000 0.058 0.000 0.856 179 D CB -0.017 40.808 40.800 0.043 0.000 0.922 179 D HN 0.307 nan 8.370 nan 0.000 0.518 180 Y N 2.809 123.111 120.300 0.004 0.000 2.299 180 Y HA 0.184 4.734 4.550 -0.000 0.000 0.326 180 Y C -0.010 175.897 175.900 0.010 0.000 1.164 180 Y CA -0.453 57.652 58.100 0.007 0.000 1.234 180 Y CB 0.613 39.078 38.460 0.010 0.000 1.219 180 Y HN -0.251 nan 8.280 nan 0.000 0.497 181 K N 4.131 124.112 120.400 -0.698 0.000 2.513 181 K HA 0.250 4.570 4.320 -0.000 0.000 0.251 181 K C -0.411 175.823 176.600 -0.610 0.000 0.939 181 K CA -0.849 55.169 56.287 -0.448 0.000 0.793 181 K CB 1.939 34.311 32.500 -0.213 0.000 1.241 181 K HN 0.543 nan 8.250 nan 0.000 0.431 182 D N 2.173 122.407 120.400 -0.277 0.000 2.248 182 D HA -0.242 4.398 4.640 -0.000 0.000 0.191 182 D C 0.256 176.474 176.300 -0.136 0.000 1.013 182 D CA 2.430 56.356 54.000 -0.123 0.000 0.883 182 D CB -0.013 40.785 40.800 -0.004 0.000 0.915 182 D HN 0.851 nan 8.370 nan 0.000 0.448 183 D N -0.662 119.653 120.400 -0.141 0.000 3.168 183 D HA 0.176 4.816 4.640 -0.000 0.000 0.255 183 D C 0.559 176.788 176.300 -0.119 0.000 1.314 183 D CA -0.201 53.743 54.000 -0.094 0.000 0.900 183 D CB -0.093 40.676 40.800 -0.051 0.000 1.072 183 D HN 0.058 nan 8.370 nan 0.000 0.487 184 M N 0.366 119.860 119.600 -0.177 0.000 2.114 184 M HA 0.287 4.767 4.480 -0.000 0.000 0.280 184 M C 0.414 176.674 176.300 -0.067 0.000 1.209 184 M CA -0.475 54.737 55.300 -0.147 0.000 1.044 184 M CB 1.091 33.564 32.600 -0.211 0.000 1.404 184 M HN 0.025 nan 8.290 nan 0.000 0.499 185 K N 0.026 120.401 120.400 -0.042 0.000 2.477 185 K HA 0.306 4.626 4.320 -0.000 0.000 0.255 185 K C 0.150 176.748 176.600 -0.003 0.000 0.952 185 K CA -0.387 55.889 56.287 -0.019 0.000 0.826 185 K CB 1.985 34.479 32.500 -0.010 0.000 1.331 185 K HN 0.509 nan 8.250 nan 0.000 0.437 186 V N 2.451 122.366 119.914 0.001 0.000 2.250 186 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 186 V C 1.423 177.547 176.094 0.050 0.000 1.060 186 V CA 2.645 64.960 62.300 0.025 0.000 1.030 186 V CB -0.530 31.312 31.823 0.033 0.000 0.643 186 V HN 0.810 nan 8.190 nan 0.000 0.445 187 D N -0.366 120.060 120.400 0.044 0.000 2.221 187 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 187 D C 1.809 178.125 176.300 0.026 0.000 0.982 187 D CA 1.262 55.286 54.000 0.041 0.000 0.857 187 D CB -0.166 40.654 40.800 0.032 0.000 0.934 187 D HN 0.516 nan 8.370 nan 0.000 0.475 188 D N -0.161 120.251 120.400 0.020 0.000 2.137 188 D HA -0.003 4.637 4.640 -0.000 0.000 0.202 188 D C 2.096 178.416 176.300 0.034 0.000 0.970 188 D CA 0.903 54.911 54.000 0.014 0.000 0.837 188 D CB -0.422 40.374 40.800 -0.006 0.000 0.981 188 D HN 0.154 nan 8.370 nan 0.000 0.475 189 A N 1.090 123.939 122.820 0.049 0.000 1.972 189 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 189 A C 2.343 179.991 177.584 0.106 0.000 1.169 189 A CA 0.804 52.891 52.037 0.083 0.000 0.635 189 A CB -0.720 18.333 19.000 0.087 0.000 0.810 189 A HN 0.167 nan 8.150 nan 0.000 0.446 190 I N -0.738 119.900 120.570 0.114 0.000 2.127 190 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 190 I C 2.606 178.794 176.117 0.119 0.000 1.075 190 I CA 1.946 63.354 61.300 0.180 0.000 1.334 190 I CB -0.451 37.584 38.000 0.058 0.000 1.040 190 I HN 0.570 nan 8.210 nan 0.000 0.405 191 E N 1.418 121.641 120.200 0.038 0.000 2.033 191 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 191 E C 2.425 179.054 176.600 0.048 0.000 1.011 191 E CA 1.599 58.008 56.400 0.015 0.000 0.815 191 E CB -0.161 29.541 29.700 0.004 0.000 0.755 191 E HN 0.412 nan 8.360 nan 0.000 0.451 192 L N 0.332 121.591 121.223 0.059 0.000 1.990 192 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 192 L C 2.615 179.528 176.870 0.072 0.000 1.072 192 L CA 1.693 56.571 54.840 0.064 0.000 0.755 192 L CB -0.593 41.516 42.059 0.083 0.000 0.889 192 L HN 0.330 nan 8.230 nan 0.000 0.432 193 A N -0.041 122.838 122.820 0.099 0.000 1.884 193 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 193 A C 2.144 179.805 177.584 0.128 0.000 1.197 193 A CA 2.194 54.283 52.037 0.088 0.000 0.637 193 A CB -0.997 18.063 19.000 0.099 0.000 0.827 193 A HN 0.495 nan 8.150 nan 0.000 0.450 194 L N -0.924 120.427 121.223 0.214 0.000 2.012 194 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 194 L C 2.686 179.596 176.870 0.066 0.000 1.073 194 L CA 1.564 56.494 54.840 0.151 0.000 0.748 194 L CB -0.434 41.655 42.059 0.050 0.000 0.891 194 L HN 0.252 nan 8.230 nan 0.000 0.431 195 K N -0.230 120.197 120.400 0.044 0.000 2.009 195 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 195 K C 2.112 178.724 176.600 0.019 0.000 1.049 195 K CA 2.060 58.361 56.287 0.024 0.000 0.929 195 K CB -1.027 31.486 32.500 0.021 0.000 0.714 195 K HN 0.326 nan 8.250 nan 0.000 0.440 196 T N 2.839 117.404 114.554 0.020 0.000 2.635 196 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 196 T C 2.135 176.834 174.700 -0.002 0.000 1.040 196 T CA 1.442 63.543 62.100 0.002 0.000 1.156 196 T CB -0.416 68.447 68.868 -0.010 0.000 0.863 196 T HN 0.107 nan 8.240 nan 0.000 0.430 197 L N 0.787 122.014 121.223 0.007 0.000 2.012 197 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 197 L C 2.949 179.822 176.870 0.005 0.000 1.073 197 L CA 1.194 56.036 54.840 0.004 0.000 0.748 197 L CB -0.770 41.304 42.059 0.025 0.000 0.891 197 L HN 0.239 nan 8.230 nan 0.000 0.431 198 S N -0.355 115.353 115.700 0.013 0.000 2.392 198 S HA -0.239 4.231 4.470 -0.000 0.000 0.232 198 S C 1.787 176.387 174.600 0.001 0.000 1.041 198 S CA 1.619 59.824 58.200 0.007 0.000 1.026 198 S CB -0.148 63.057 63.200 0.008 0.000 0.845 198 S HN 0.393 nan 8.310 nan 0.000 0.465 199 K N 0.699 121.098 120.400 -0.001 0.000 2.404 199 K HA 0.083 4.403 4.320 -0.000 0.000 0.194 199 K C 0.853 177.448 176.600 -0.009 0.000 1.023 199 K CA 0.363 56.648 56.287 -0.005 0.000 1.094 199 K CB 0.454 32.952 32.500 -0.004 0.000 0.841 199 K HN 0.478 nan 8.250 nan 0.000 0.523 203 D N 1.841 122.233 120.400 -0.013 0.000 2.519 203 D HA 0.407 5.047 4.640 -0.000 0.000 0.238 203 D C 1.004 177.295 176.300 -0.015 0.000 1.192 203 D CA -0.045 53.947 54.000 -0.013 0.000 0.835 203 D CB -0.118 40.674 40.800 -0.014 0.000 0.975 203 D HN 0.806 nan 8.370 nan 0.000 0.490 204 A N 0.358 123.173 122.820 -0.008 0.000 2.520 204 A HA 0.083 4.403 4.320 -0.000 0.000 0.235 204 A C 0.211 177.792 177.584 -0.005 0.000 1.065 204 A CA -0.258 51.777 52.037 -0.004 0.000 0.764 204 A CB 0.271 19.272 19.000 0.001 0.000 1.002 204 A HN 0.255 nan 8.150 nan 0.000 0.502 205 L N 3.168 124.392 121.223 0.001 0.000 2.407 205 L HA 0.307 4.647 4.340 -0.000 0.000 0.282 205 L C 0.751 177.628 176.870 0.011 0.000 1.110 205 L CA 0.816 55.658 54.840 0.004 0.000 0.863 205 L CB -0.144 41.922 42.059 0.013 0.000 1.207 205 L HN 0.819 nan 8.230 nan 0.000 0.454 206 T N 1.300 115.850 114.554 -0.007 0.000 2.936 206 T HA 0.250 4.600 4.350 -0.000 0.000 0.282 206 T C 1.115 175.816 174.700 0.002 0.000 1.003 206 T CA -0.037 62.063 62.100 0.001 0.000 1.005 206 T CB 0.642 69.459 68.868 -0.085 0.000 1.097 206 T HN 0.497 nan 8.240 nan 0.000 0.532 207 Y N 1.161 121.457 120.300 -0.005 0.000 2.145 207 Y HA -0.127 4.423 4.550 -0.000 0.000 0.286 207 Y C 1.995 177.903 175.900 0.013 0.000 1.145 207 Y CA 1.655 59.754 58.100 -0.001 0.000 1.148 207 Y CB -1.239 37.219 38.460 -0.003 0.000 0.981 207 Y HN 0.669 nan 8.280 nan 0.000 0.507 208 D N 0.753 120.645 120.400 -0.846 0.000 2.311 208 D HA -0.203 4.437 4.640 -0.000 0.000 0.212 208 D C 1.357 177.528 176.300 -0.216 0.000 0.972 208 D CA 1.064 54.742 54.000 -0.537 0.000 0.887 208 D CB -0.468 39.916 40.800 -0.694 0.000 0.915 208 D HN 0.516 nan 8.370 nan 0.000 0.497 209 R N -0.447 119.959 120.500 -0.157 0.000 2.393 209 R HA 0.365 4.705 4.340 -0.000 0.000 0.244 209 R C 0.164 176.452 176.300 -0.020 0.000 0.920 209 R CA -0.146 55.908 56.100 -0.076 0.000 1.076 209 R CB 0.594 30.855 30.300 -0.066 0.000 1.119 209 R HN 0.151 nan 8.270 nan 0.000 0.524 210 L N -0.148 121.082 121.223 0.013 0.000 2.309 210 L HA 0.451 4.791 4.340 -0.000 0.000 0.261 210 L C -0.547 176.374 176.870 0.086 0.000 1.021 210 L CA -0.786 54.096 54.840 0.070 0.000 0.823 210 L CB 2.409 44.551 42.059 0.140 0.000 1.366 210 L HN -0.080 nan 8.230 nan 0.000 0.423 211 E N 0.938 121.189 120.200 0.086 0.000 2.263 211 E HA 0.488 4.838 4.350 -0.000 0.000 0.268 211 E C -1.819 174.822 176.600 0.068 0.000 0.884 211 E CA -0.462 55.979 56.400 0.068 0.000 0.766 211 E CB 2.722 32.411 29.700 -0.019 0.000 1.196 211 E HN 0.212 nan 8.360 nan 0.000 0.416 212 F N 1.397 121.319 119.950 -0.046 0.000 2.576 212 F HA 0.751 5.278 4.527 -0.000 0.000 0.313 212 F C -0.688 175.138 175.800 0.043 0.000 1.078 212 F CA -0.393 57.529 58.000 -0.130 0.000 0.921 212 F CB 2.075 40.809 39.000 -0.443 0.000 1.232 212 F HN 0.518 nan 8.300 nan 0.000 0.459 213 A N 1.513 124.388 122.820 0.091 0.000 2.547 213 A HA 0.775 5.095 4.320 -0.000 0.000 0.297 213 A C -1.205 176.507 177.584 0.214 0.000 1.056 213 A CA -0.556 51.620 52.037 0.232 0.000 0.688 213 A CB 1.488 20.533 19.000 0.075 0.000 1.282 213 A HN 0.730 nan 8.150 nan 0.000 0.400 214 T N -0.649 114.068 114.554 0.271 0.000 2.909 214 T HA 0.765 5.115 4.350 -0.000 0.000 0.299 214 T C -0.726 174.022 174.700 0.080 0.000 1.073 214 T CA -0.430 61.788 62.100 0.197 0.000 0.999 214 T CB 1.204 70.264 68.868 0.320 0.000 1.098 214 T HN 0.532 nan 8.240 nan 0.000 0.477 215 I N 1.517 122.145 120.570 0.096 0.000 2.418 215 I HA 0.691 4.861 4.170 -0.000 0.000 0.287 215 I C 0.263 176.493 176.117 0.187 0.000 1.008 215 I CA -0.638 60.738 61.300 0.128 0.000 1.104 215 I CB 1.797 39.927 38.000 0.217 0.000 1.264 215 I HN 1.055 nan 8.210 nan 0.000 0.438 216 G N 3.784 112.627 108.800 0.072 0.000 2.759 216 G HA2 0.529 4.489 3.960 -0.000 0.000 0.297 216 G HA3 0.529 4.489 3.960 -0.000 0.000 0.297 216 G C -0.731 174.186 174.900 0.028 0.000 1.434 216 G CA -0.611 44.521 45.100 0.054 0.000 0.980 216 G HN 0.700 nan 8.290 nan 0.000 0.531 217 A N 0.860 123.697 122.820 0.029 0.000 3.076 217 A HA 0.525 4.845 4.320 -0.000 0.000 0.269 217 A C 1.296 178.885 177.584 0.008 0.000 1.916 217 A CA 0.579 52.629 52.037 0.020 0.000 1.492 217 A CB -0.622 18.393 19.000 0.024 0.000 1.000 217 A HN 1.624 nan 8.150 nan 0.000 0.615 218 G N 0.232 109.018 108.800 -0.023 0.000 4.432 218 G HA2 0.453 4.413 3.960 -0.000 0.000 0.294 218 G HA3 0.453 4.413 3.960 -0.000 0.000 0.294 218 G C -0.485 174.385 174.900 -0.050 0.000 1.141 218 G CA -0.017 45.066 45.100 -0.028 0.000 0.895 218 G HN 0.393 nan 8.290 nan 0.000 0.548 219 V N 0.903 120.764 119.914 -0.088 0.000 2.444 219 V HA 0.385 4.505 4.120 -0.000 0.000 0.294 219 V C -0.984 175.168 176.094 0.097 0.000 1.022 219 V CA -1.165 61.079 62.300 -0.094 0.000 0.850 219 V CB 1.412 33.098 31.823 -0.229 0.000 0.992 219 V HN 0.406 nan 8.190 nan 0.000 0.426 220 Y N 3.893 124.184 120.300 -0.016 0.000 2.310 220 Y HA 0.506 5.056 4.550 -0.000 0.000 0.326 220 Y C 0.285 176.210 175.900 0.042 0.000 1.151 220 Y CA -0.371 57.735 58.100 0.009 0.000 1.195 220 Y CB 1.259 39.718 38.460 -0.001 0.000 1.210 220 Y HN 0.565 nan 8.280 nan 0.000 0.483 221 Q N 6.329 125.889 119.800 -0.400 0.000 2.333 221 Q HA 0.263 4.603 4.340 -0.000 0.000 0.268 221 Q C -1.389 174.113 176.000 -0.830 0.000 1.007 221 Q CA -0.880 54.684 55.803 -0.398 0.000 0.810 221 Q CB 1.820 30.488 28.738 -0.117 0.000 1.264 221 Q HN 0.547 nan 8.270 nan 0.000 0.452 222 K N 4.851 124.866 120.400 -0.643 0.000 2.502 222 K HA 0.406 4.726 4.320 -0.000 0.000 0.254 222 K C -1.126 175.360 176.600 -0.190 0.000 0.947 222 K CA -0.461 55.489 56.287 -0.561 0.000 0.834 222 K CB 0.907 33.039 32.500 -0.612 0.000 1.112 222 K HN 0.626 nan 8.250 nan 0.000 0.427 223 I N 5.774 126.287 120.570 -0.095 0.000 2.291 223 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 223 I C -0.160 176.015 176.117 0.096 0.000 1.050 223 I CA -0.764 60.571 61.300 0.058 0.000 1.245 223 I CB 0.337 38.354 38.000 0.029 0.000 1.405 223 I HN 0.547 nan 8.210 nan 0.000 0.478 224 F N 6.254 126.231 119.950 0.044 0.000 2.629 224 F HA -0.037 4.490 4.527 -0.000 0.000 0.377 224 F C 1.066 176.898 175.800 0.054 0.000 1.101 224 F CA 0.452 58.489 58.000 0.061 0.000 1.301 224 F CB 0.283 39.347 39.000 0.107 0.000 1.062 224 F HN 0.351 nan 8.300 nan 0.000 0.583 225 K N 5.546 126.053 120.400 0.179 0.000 2.118 225 K HA 0.190 4.510 4.320 -0.000 0.000 0.267 225 K C -1.766 174.922 176.600 0.147 0.000 0.991 225 K CA -1.561 54.800 56.287 0.124 0.000 0.916 225 K CB 0.937 33.474 32.500 0.061 0.000 1.041 225 K HN 0.211 nan 8.250 nan 0.000 0.455 226 P HA -0.336 nan 4.420 nan 0.000 0.221 226 P C 1.297 178.636 177.300 0.066 0.000 1.160 226 P CA 1.575 64.774 63.100 0.165 0.000 0.933 226 P CB 0.236 32.043 31.700 0.178 0.000 0.793 227 Q N 0.100 119.902 119.800 0.004 0.000 2.112 227 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 227 Q C 1.939 177.927 176.000 -0.020 0.000 0.987 227 Q CA 1.991 57.755 55.803 -0.066 0.000 0.858 227 Q CB -0.935 27.777 28.738 -0.044 0.000 0.905 227 Q HN 0.352 nan 8.270 nan 0.000 0.420 228 E N -0.616 119.623 120.200 0.064 0.000 2.204 228 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 228 E C 1.941 178.639 176.600 0.164 0.000 0.989 228 E CA 1.065 57.553 56.400 0.147 0.000 0.824 228 E CB -0.102 29.728 29.700 0.218 0.000 0.756 228 E HN 0.457 nan 8.360 nan 0.000 0.477 229 I N 1.015 121.656 120.570 0.119 0.000 2.202 229 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 229 I C 2.533 178.624 176.117 -0.044 0.000 1.091 229 I CA 0.974 62.267 61.300 -0.011 0.000 1.368 229 I CB -0.255 37.795 38.000 0.082 0.000 1.058 229 I HN 0.001 nan 8.210 nan 0.000 0.410 230 K N 1.062 121.447 120.400 -0.025 0.000 2.044 230 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 230 K C 1.729 178.283 176.600 -0.077 0.000 1.049 230 K CA 2.152 58.387 56.287 -0.088 0.000 0.927 230 K CB -0.075 32.247 32.500 -0.295 0.000 0.713 230 K HN 0.281 nan 8.250 nan 0.000 0.443 231 D N 0.686 121.049 120.400 -0.062 0.000 2.077 231 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 231 D C 1.930 178.196 176.300 -0.057 0.000 0.989 231 D CA 1.124 55.098 54.000 -0.044 0.000 0.831 231 D CB -0.433 40.361 40.800 -0.011 0.000 0.979 231 D HN 0.190 nan 8.370 nan 0.000 0.449 232 I N 0.552 121.077 120.570 -0.075 0.000 2.399 232 I HA -0.245 3.925 4.170 -0.000 0.000 0.254 232 I C 2.068 178.075 176.117 -0.184 0.000 1.146 232 I CA 0.734 61.943 61.300 -0.152 0.000 1.412 232 I CB -0.010 37.798 38.000 -0.320 0.000 1.076 232 I HN -0.066 nan 8.210 nan 0.000 0.432 233 L N -0.831 120.295 121.223 -0.162 0.000 2.109 233 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 233 L C 2.368 179.197 176.870 -0.069 0.000 1.086 233 L CA 1.493 56.261 54.840 -0.119 0.000 0.760 233 L CB -0.476 41.540 42.059 -0.071 0.000 0.910 233 L HN 0.082 nan 8.230 nan 0.000 0.437 234 V N -0.479 119.401 119.914 -0.056 0.000 2.358 234 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 234 V C 2.611 178.683 176.094 -0.037 0.000 1.047 234 V CA 1.267 63.544 62.300 -0.038 0.000 1.035 234 V CB -0.671 31.131 31.823 -0.035 0.000 0.658 234 V HN 0.361 nan 8.190 nan 0.000 0.452 235 K N 1.049 121.423 120.400 -0.044 0.000 2.001 235 K HA -0.211 4.109 4.320 -0.000 0.000 0.214 235 K C 2.248 178.825 176.600 -0.037 0.000 1.050 235 K CA 2.303 58.568 56.287 -0.036 0.000 0.934 235 K CB -1.618 30.859 32.500 -0.038 0.000 0.718 235 K HN 0.703 nan 8.250 nan 0.000 0.443 236 T N -2.275 112.247 114.554 -0.052 0.000 2.929 236 T HA -0.008 4.342 4.350 -0.000 0.000 0.271 236 T C 1.564 176.246 174.700 -0.030 0.000 1.085 236 T CA 1.513 63.587 62.100 -0.045 0.000 1.125 236 T CB -0.311 68.519 68.868 -0.063 0.000 0.874 236 T HN 0.460 nan 8.240 nan 0.000 0.494 237 G N 0.879 109.661 108.800 -0.029 0.000 2.194 237 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.236 237 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.236 237 G C 0.816 175.707 174.900 -0.015 0.000 0.987 237 G CA 0.151 45.239 45.100 -0.019 0.000 0.635 237 G HN 0.556 nan 8.290 nan 0.000 0.520 238 I N 1.251 121.811 120.570 -0.018 0.000 2.286 238 I HA -0.040 4.130 4.170 -0.000 0.000 0.248 238 I C 1.744 177.858 176.117 -0.004 0.000 1.115 238 I CA 1.558 62.852 61.300 -0.010 0.000 1.392 238 I CB -0.795 37.199 38.000 -0.011 0.000 1.065 238 I HN 0.442 nan 8.210 nan 0.000 0.418 239 T N 0.000 114.550 114.554 -0.007 0.000 3.816 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 239 T CA 0.000 62.100 62.100 0.000 0.000 1.349 239 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658