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 2fjf_1_U DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.310 176.300 0.016 0.000 2.045 1 D CA 0.000 54.008 54.000 0.012 0.000 0.868 1 D CB 0.000 40.807 40.800 0.011 0.000 0.688 2 I N 2.381 122.960 120.570 0.015 0.000 2.581 2 I HA 0.054 4.224 4.170 0.000 0.000 0.285 2 I C 0.788 176.912 176.117 0.012 0.000 1.129 2 I CA 0.275 61.585 61.300 0.017 0.000 1.397 2 I CB 0.508 38.520 38.000 0.019 0.000 1.399 2 I HN 0.271 nan 8.210 nan 0.000 0.537 3 Q N 6.985 126.799 119.800 0.022 0.000 2.261 3 Q HA 0.349 4.689 4.340 0.000 0.000 0.252 3 Q C -0.932 175.085 176.000 0.027 0.000 0.915 3 Q CA -0.635 55.186 55.803 0.028 0.000 0.915 3 Q CB 1.111 29.870 28.738 0.035 0.000 1.204 3 Q HN 0.501 nan 8.270 nan 0.000 0.421 4 M N 2.978 122.595 119.600 0.029 0.000 2.227 4 M HA 0.336 4.816 4.480 0.000 0.000 0.335 4 M C -0.915 175.420 176.300 0.059 0.000 1.053 4 M CA -0.435 54.880 55.300 0.025 0.000 0.973 4 M CB 1.429 34.018 32.600 -0.018 0.000 1.623 4 M HN 0.445 nan 8.290 nan 0.000 0.434 5 T N 2.671 117.267 114.554 0.069 0.000 2.864 5 T HA 0.505 4.855 4.350 0.000 0.000 0.299 5 T C -0.089 174.674 174.700 0.106 0.000 1.011 5 T CA -0.726 61.424 62.100 0.083 0.000 0.975 5 T CB 1.536 70.448 68.868 0.073 0.000 0.962 5 T HN 0.505 nan 8.240 nan 0.000 0.448 6 Q N 1.405 121.276 119.800 0.118 0.000 2.227 6 Q HA 0.706 5.046 4.340 0.000 0.000 0.245 6 Q C -0.467 175.613 176.000 0.133 0.000 0.926 6 Q CA -0.669 55.229 55.803 0.157 0.000 0.895 6 Q CB 1.507 30.352 28.738 0.178 0.000 1.230 6 Q HN 0.559 nan 8.270 nan 0.000 0.450 7 S N 1.827 117.615 115.700 0.147 0.000 2.619 7 S HA 0.503 4.973 4.470 0.000 0.000 0.280 7 S C -2.515 172.143 174.600 0.096 0.000 1.150 7 S CA -1.109 57.154 58.200 0.105 0.000 0.978 7 S CB 1.445 64.699 63.200 0.090 0.000 1.041 7 S HN 0.421 nan 8.310 nan 0.000 0.485 8 P HA 0.378 nan 4.420 nan 0.000 0.293 8 P C 0.466 177.811 177.300 0.074 0.000 1.304 8 P CA -0.418 62.722 63.100 0.067 0.000 0.767 8 P CB 0.668 32.400 31.700 0.053 0.000 1.247 9 S N -1.250 114.487 115.700 0.062 0.000 2.402 9 S HA -0.006 4.464 4.470 0.000 0.000 0.229 9 S C 1.055 175.690 174.600 0.059 0.000 1.021 9 S CA 1.327 59.561 58.200 0.057 0.000 0.974 9 S CB -0.379 62.848 63.200 0.046 0.000 0.800 9 S HN 0.791 nan 8.310 nan 0.000 0.484 10 S N -0.392 115.346 115.700 0.063 0.000 2.588 10 S HA 0.709 5.179 4.470 0.000 0.000 0.269 10 S C -1.396 173.255 174.600 0.084 0.000 1.157 10 S CA -1.120 57.129 58.200 0.080 0.000 0.824 10 S CB 1.525 64.771 63.200 0.076 0.000 1.126 10 S HN 0.314 nan 8.310 nan 0.000 0.464 11 L N -1.603 119.686 121.223 0.110 0.000 2.568 11 L HA 0.968 5.308 4.340 0.000 0.000 0.257 11 L C -0.918 176.047 176.870 0.160 0.000 1.024 11 L CA -0.687 54.219 54.840 0.109 0.000 0.854 11 L CB 1.608 43.717 42.059 0.083 0.000 1.460 11 L HN 0.613 nan 8.230 nan 0.000 0.409 12 S N 0.305 116.103 115.700 0.163 0.000 2.472 12 S HA 0.985 5.455 4.470 0.000 0.000 0.303 12 S C -0.475 174.241 174.600 0.193 0.000 1.099 12 S CA -0.069 58.265 58.200 0.223 0.000 1.077 12 S CB 1.576 64.938 63.200 0.270 0.000 1.031 12 S HN 1.111 nan 8.310 nan 0.000 0.487 13 A N 1.945 124.911 122.820 0.243 0.000 2.606 13 A HA 0.838 5.158 4.320 0.000 0.000 0.293 13 A C -0.612 177.127 177.584 0.258 0.000 1.082 13 A CA -0.823 51.329 52.037 0.192 0.000 0.685 13 A CB 1.209 20.279 19.000 0.117 0.000 1.284 13 A HN 0.669 nan 8.150 nan 0.000 0.408 14 S N -0.395 115.405 115.700 0.166 0.000 2.687 14 S HA 0.553 5.023 4.470 0.000 0.000 0.283 14 S C -0.023 174.674 174.600 0.161 0.000 1.170 14 S CA -0.706 57.597 58.200 0.172 0.000 1.008 14 S CB 1.467 64.717 63.200 0.083 0.000 1.026 14 S HN 0.833 nan 8.310 nan 0.000 0.541 15 V N 2.107 122.133 119.914 0.186 0.000 2.434 15 V HA 0.415 4.535 4.120 0.000 0.000 0.281 15 V C 1.374 177.481 176.094 0.021 0.000 1.005 15 V CA 1.506 63.866 62.300 0.100 0.000 1.089 15 V CB -0.525 31.372 31.823 0.124 0.000 0.978 15 V HN 1.324 nan 8.190 nan 0.000 0.474 16 G N 3.931 112.713 108.800 -0.031 0.000 2.211 16 G HA2 -0.153 3.807 3.960 0.000 0.000 0.201 16 G HA3 -0.153 3.807 3.960 0.000 0.000 0.201 16 G C -0.139 174.730 174.900 -0.052 0.000 0.997 16 G CA -0.237 44.837 45.100 -0.044 0.000 0.652 16 G HN 0.631 nan 8.290 nan 0.000 0.500 17 D N 0.389 120.761 120.400 -0.047 0.000 2.372 17 D HA 0.386 5.026 4.640 0.000 0.000 0.243 17 D C 0.816 177.063 176.300 -0.088 0.000 1.121 17 D CA -0.191 53.780 54.000 -0.049 0.000 0.898 17 D CB 0.769 41.556 40.800 -0.021 0.000 1.202 17 D HN 0.378 nan 8.370 nan 0.000 0.428 18 R N 1.761 122.212 120.500 -0.081 0.000 2.248 18 R HA 0.287 4.627 4.340 0.000 0.000 0.328 18 R C -1.252 174.984 176.300 -0.106 0.000 1.067 18 R CA -0.354 55.683 56.100 -0.105 0.000 0.924 18 R CB 0.132 30.379 30.300 -0.088 0.000 1.013 18 R HN 0.136 nan 8.270 nan 0.000 0.454 19 V N 4.251 124.077 119.914 -0.146 0.000 2.459 19 V HA 0.351 4.471 4.120 0.000 0.000 0.295 19 V C 0.189 176.179 176.094 -0.173 0.000 1.029 19 V CA -0.697 61.516 62.300 -0.145 0.000 0.874 19 V CB 1.624 33.344 31.823 -0.172 0.000 0.985 19 V HN 0.913 nan 8.190 nan 0.000 0.438 20 T N 3.320 117.793 114.554 -0.135 0.000 2.861 20 T HA 0.804 5.154 4.350 0.000 0.000 0.287 20 T C -0.942 173.686 174.700 -0.120 0.000 1.003 20 T CA -0.507 61.503 62.100 -0.149 0.000 0.977 20 T CB 1.290 70.095 68.868 -0.106 0.000 0.996 20 T HN 0.383 nan 8.240 nan 0.000 0.448 21 I N 3.755 124.223 120.570 -0.171 0.000 2.436 21 I HA 0.428 4.598 4.170 0.000 0.000 0.289 21 I C 0.757 176.900 176.117 0.042 0.000 1.010 21 I CA -0.830 60.429 61.300 -0.069 0.000 1.098 21 I CB 2.409 40.344 38.000 -0.109 0.000 1.266 21 I HN 0.949 nan 8.210 nan 0.000 0.434 22 T N 2.114 116.767 114.554 0.164 0.000 2.936 22 T HA 0.635 4.985 4.350 0.000 0.000 0.282 22 T C -0.622 174.308 174.700 0.383 0.000 1.003 22 T CA -0.674 61.585 62.100 0.265 0.000 1.005 22 T CB 1.941 70.901 68.868 0.154 0.000 1.097 22 T HN 0.709 nan 8.240 nan 0.000 0.532 23 c N 1.681 120.507 118.600 0.377 0.000 2.716 23 c HA 0.639 5.209 4.570 0.000 0.000 0.366 23 c C -0.755 173.496 174.090 0.269 0.000 1.073 23 c CA -0.633 55.873 56.329 0.295 0.000 1.260 23 c CB 0.597 43.235 42.510 0.214 0.000 1.755 23 c HN 1.064 nan 8.230 nan 0.000 0.475 24 R N 3.665 124.272 120.500 0.178 0.000 2.343 24 R HA 0.688 5.028 4.340 0.000 0.000 0.320 24 R C -0.091 176.286 176.300 0.129 0.000 0.956 24 R CA -0.115 56.080 56.100 0.158 0.000 0.836 24 R CB 1.836 32.198 30.300 0.103 0.000 1.151 24 R HN 0.900 nan 8.270 nan 0.000 0.450 25 A N 1.615 124.532 122.820 0.161 0.000 2.331 25 A HA 0.179 4.499 4.320 0.000 0.000 0.283 25 A C 1.174 178.804 177.584 0.077 0.000 1.142 25 A CA -0.339 51.760 52.037 0.102 0.000 0.812 25 A CB 0.896 19.974 19.000 0.130 0.000 1.074 25 A HN 0.894 nan 8.150 nan 0.000 0.497 26 S N 1.586 117.318 115.700 0.053 0.000 2.447 26 S HA -0.042 4.428 4.470 0.000 0.000 0.233 26 S C 0.643 175.268 174.600 0.042 0.000 1.006 26 S CA 1.054 59.281 58.200 0.044 0.000 0.957 26 S CB -0.181 63.040 63.200 0.036 0.000 0.773 26 S HN 0.760 nan 8.310 nan 0.000 0.507 27 Q N 0.569 120.396 119.800 0.046 0.000 2.413 27 Q HA 0.427 4.767 4.340 0.000 0.000 0.276 27 Q C -1.658 174.365 176.000 0.038 0.000 1.099 27 Q CA -0.978 54.850 55.803 0.043 0.000 0.814 27 Q CB 1.364 30.134 28.738 0.053 0.000 1.379 27 Q HN 0.121 nan 8.270 nan 0.000 0.436 28 D N 1.088 121.497 120.400 0.014 0.000 2.531 28 D HA 0.028 4.668 4.640 0.000 0.000 0.239 28 D C 0.051 176.271 176.300 -0.133 0.000 1.144 28 D CA 0.516 54.498 54.000 -0.031 0.000 0.869 28 D CB 0.885 41.658 40.800 -0.044 0.000 1.160 28 D HN 0.348 nan 8.370 nan 0.000 0.484 29 V N 0.237 120.043 119.914 -0.180 0.000 2.909 29 V HA 0.296 4.416 4.120 0.000 0.000 0.362 29 V C 0.873 176.608 176.094 -0.598 0.000 1.356 29 V CA 0.103 62.110 62.300 -0.488 0.000 1.195 29 V CB -0.045 31.685 31.823 -0.156 0.000 1.256 29 V HN 0.612 nan 8.190 nan 0.000 0.567 30 S N 2.434 117.858 115.700 -0.459 0.000 4.054 30 S HA -0.320 4.150 4.470 0.000 0.000 0.618 30 S C 1.206 175.845 174.600 0.064 0.000 2.026 30 S CA 3.019 61.092 58.200 -0.212 0.000 4.205 30 S CB -1.529 61.511 63.200 -0.266 0.000 0.233 30 S HN 1.979 nan 8.310 nan 0.000 0.612 31 T N -0.465 114.147 114.554 0.098 0.000 3.228 31 T HA 0.719 5.069 4.350 0.000 0.000 0.278 31 T C 0.173 174.939 174.700 0.110 0.000 1.014 31 T CA 0.653 62.886 62.100 0.220 0.000 0.904 31 T CB 0.557 69.552 68.868 0.212 0.000 1.110 31 T HN 1.261 nan 8.240 nan 0.000 0.541 32 A N 1.435 124.273 122.820 0.031 0.000 3.074 32 A HA 0.605 4.925 4.320 0.000 0.000 0.251 32 A C 0.114 177.616 177.584 -0.136 0.000 1.695 32 A CA -0.322 51.731 52.037 0.027 0.000 1.343 32 A CB -0.680 18.436 19.000 0.193 0.000 1.078 32 A HN 0.429 nan 8.150 nan 0.000 0.644 33 V N 0.312 120.081 119.914 -0.242 0.000 2.604 33 V HA 0.759 4.879 4.120 0.000 0.000 0.305 33 V C 0.270 176.211 176.094 -0.254 0.000 1.043 33 V CA -0.172 61.857 62.300 -0.452 0.000 0.888 33 V CB 1.689 32.886 31.823 -1.042 0.000 0.995 33 V HN 0.744 nan 8.190 nan 0.000 0.429 34 A N 3.662 126.310 122.820 -0.287 0.000 2.423 34 A HA 0.920 5.240 4.320 0.000 0.000 0.304 34 A C -1.904 175.479 177.584 -0.334 0.000 1.104 34 A CA -0.592 51.326 52.037 -0.199 0.000 0.757 34 A CB 1.288 20.181 19.000 -0.178 0.000 1.313 34 A HN 0.790 nan 8.150 nan 0.000 0.423 35 W N 0.042 121.235 121.300 -0.177 0.000 2.702 35 W HA 0.671 5.331 4.660 0.000 0.000 0.331 35 W C -1.053 175.337 176.519 -0.215 0.000 1.049 35 W CA 0.059 57.388 57.345 -0.027 0.000 1.230 35 W CB 1.498 30.985 29.460 0.045 0.000 1.408 35 W HN 0.640 nan 8.180 nan 0.000 0.492 36 Y N 0.801 121.363 120.300 0.437 0.000 2.598 36 Y HA 0.471 5.021 4.550 0.000 0.000 0.340 36 Y C -0.020 176.059 175.900 0.298 0.000 1.038 36 Y CA -1.344 56.936 58.100 0.300 0.000 1.100 36 Y CB 2.048 40.661 38.460 0.256 0.000 1.281 36 Y HN 0.269 nan 8.280 nan 0.000 0.488 37 Q N 1.795 121.754 119.800 0.265 0.000 2.365 37 Q HA 0.425 4.765 4.340 0.000 0.000 0.269 37 Q C -1.733 174.282 176.000 0.025 0.000 1.061 37 Q CA -0.884 54.890 55.803 -0.049 0.000 0.816 37 Q CB 2.402 31.049 28.738 -0.152 0.000 1.325 37 Q HN 0.798 nan 8.270 nan 0.000 0.446 38 Q N 2.751 122.529 119.800 -0.036 0.000 2.305 38 Q HA 0.412 4.752 4.340 0.000 0.000 0.271 38 Q C -1.648 174.349 176.000 -0.005 0.000 1.046 38 Q CA -0.592 55.232 55.803 0.034 0.000 0.798 38 Q CB 1.858 30.682 28.738 0.145 0.000 1.286 38 Q HN 0.498 nan 8.270 nan 0.000 0.435 39 K N 3.494 123.901 120.400 0.011 0.000 2.203 39 K HA 0.506 4.826 4.320 0.000 0.000 0.251 39 K C -2.570 174.048 176.600 0.031 0.000 0.944 39 K CA -2.079 54.222 56.287 0.024 0.000 0.829 39 K CB 1.456 33.974 32.500 0.031 0.000 1.125 39 K HN 0.424 nan 8.250 nan 0.000 0.430 40 P HA -0.136 nan 4.420 nan 0.000 0.259 40 P C 0.647 177.960 177.300 0.022 0.000 1.163 40 P CA 1.325 64.445 63.100 0.033 0.000 0.760 40 P CB 0.211 31.933 31.700 0.037 0.000 0.762 41 G N 1.610 110.418 108.800 0.013 0.000 2.199 41 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 41 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 41 G C 0.123 175.024 174.900 0.001 0.000 0.982 41 G CA -0.080 45.023 45.100 0.006 0.000 0.632 41 G HN 0.539 nan 8.290 nan 0.000 0.529 42 K N 0.278 120.679 120.400 0.002 0.000 2.281 42 K HA 0.778 5.098 4.320 0.000 0.000 0.242 42 K C 0.366 176.957 176.600 -0.015 0.000 0.971 42 K CA -0.102 56.185 56.287 -0.000 0.000 0.834 42 K CB 2.089 34.597 32.500 0.012 0.000 1.181 42 K HN 0.568 nan 8.250 nan 0.000 0.435 43 A N 2.415 125.224 122.820 -0.017 0.000 2.386 43 A HA 0.378 4.698 4.320 0.000 0.000 0.248 43 A C -2.177 175.397 177.584 -0.018 0.000 1.082 43 A CA -0.975 51.040 52.037 -0.036 0.000 0.789 43 A CB -0.584 18.399 19.000 -0.028 0.000 1.025 43 A HN 0.330 nan 8.150 nan 0.000 0.490 44 P HA 0.165 nan 4.420 nan 0.000 0.267 44 P C -0.708 176.664 177.300 0.120 0.000 1.200 44 P CA 0.304 63.420 63.100 0.026 0.000 0.772 44 P CB 0.353 31.994 31.700 -0.098 0.000 0.855 45 K N 1.799 122.307 120.400 0.180 0.000 2.323 45 K HA 0.383 4.703 4.320 0.000 0.000 0.259 45 K C -0.596 176.106 176.600 0.169 0.000 0.947 45 K CA -1.051 55.328 56.287 0.154 0.000 0.819 45 K CB 1.227 33.777 32.500 0.084 0.000 1.109 45 K HN 0.274 nan 8.250 nan 0.000 0.429 46 L N 4.492 125.745 121.223 0.049 0.000 2.453 46 L HA 0.074 4.414 4.340 0.000 0.000 0.272 46 L C 0.037 176.838 176.870 -0.115 0.000 1.182 46 L CA 0.761 55.438 54.840 -0.272 0.000 0.858 46 L CB 0.224 41.946 42.059 -0.561 0.000 1.120 46 L HN 0.766 nan 8.230 nan 0.000 0.474 47 L N 4.757 125.902 121.223 -0.130 0.000 2.588 47 L HA 0.389 4.729 4.340 0.000 0.000 0.194 47 L C 0.049 176.985 176.870 0.110 0.000 1.070 47 L CA -0.026 54.793 54.840 -0.035 0.000 0.852 47 L CB 0.177 42.141 42.059 -0.159 0.000 1.199 47 L HN 0.435 nan 8.230 nan 0.000 0.486 48 I N -0.586 120.057 120.570 0.121 0.000 2.686 48 I HA 0.302 4.473 4.170 0.000 0.000 0.295 48 I C -1.265 174.982 176.117 0.217 0.000 1.114 48 I CA -0.759 60.666 61.300 0.207 0.000 1.038 48 I CB 2.463 40.594 38.000 0.218 0.000 1.238 48 I HN -0.019 nan 8.210 nan 0.000 0.420 49 Y N 2.452 122.835 120.300 0.139 0.000 2.634 49 Y HA 0.604 5.154 4.550 0.000 0.000 0.340 49 Y C 0.602 176.612 175.900 0.182 0.000 1.058 49 Y CA -1.828 56.319 58.100 0.079 0.000 1.081 49 Y CB 1.125 39.600 38.460 0.025 0.000 1.295 49 Y HN 0.544 nan 8.280 nan 0.000 0.487 50 S N 0.685 116.496 115.700 0.184 0.000 3.559 50 S HA -0.162 4.308 4.470 0.000 0.000 0.369 50 S C 1.078 175.800 174.600 0.203 0.000 0.987 50 S CA 1.534 59.816 58.200 0.137 0.000 1.187 50 S CB -1.707 61.513 63.200 0.033 0.000 0.914 50 S HN 2.553 nan 8.310 nan 0.000 0.480 51 A N -0.926 121.997 122.820 0.173 0.000 2.066 51 A HA -0.320 4.000 4.320 0.000 0.000 0.231 51 A C 1.580 179.302 177.584 0.230 0.000 0.465 51 A CA 2.427 54.621 52.037 0.262 0.000 1.110 51 A CB -2.471 16.751 19.000 0.369 0.000 1.434 51 A HN 2.069 nan 8.150 nan 0.000 0.706 52 S N -2.231 113.549 115.700 0.134 0.000 2.733 52 S HA 0.596 5.066 4.470 0.000 0.000 0.247 52 S C -0.079 174.329 174.600 -0.320 0.000 1.043 52 S CA -0.030 58.118 58.200 -0.087 0.000 1.066 52 S CB 0.129 63.218 63.200 -0.185 0.000 1.045 52 S HN 0.578 nan 8.310 nan 0.000 0.586 53 F N 2.264 122.040 119.950 -0.290 0.000 2.404 53 F HA 0.550 5.077 4.527 0.000 0.000 0.354 53 F C -0.053 175.551 175.800 -0.327 0.000 1.122 53 F CA -1.367 56.358 58.000 -0.458 0.000 1.080 53 F CB 0.943 39.372 39.000 -0.952 0.000 1.131 53 F HN 0.039 nan 8.300 nan 0.000 0.471 54 L N 5.552 126.813 121.223 0.062 0.000 2.418 54 L HA 0.135 4.475 4.340 0.000 0.000 0.274 54 L C -0.555 176.546 176.870 0.384 0.000 1.135 54 L CA -0.166 54.785 54.840 0.185 0.000 0.870 54 L CB -0.336 41.797 42.059 0.123 0.000 1.154 54 L HN 0.487 nan 8.230 nan 0.000 0.462 55 Y N 4.289 124.773 120.300 0.308 0.000 2.511 55 Y HA 0.126 4.676 4.550 0.000 0.000 0.332 55 Y C 0.812 176.809 175.900 0.162 0.000 1.177 55 Y CA 0.070 58.346 58.100 0.294 0.000 1.422 55 Y CB 0.691 39.252 38.460 0.169 0.000 1.271 55 Y HN 0.776 nan 8.280 nan 0.000 0.550 56 S N 4.490 119.837 115.700 -0.588 0.000 2.575 56 S HA 0.306 4.776 4.470 0.000 0.000 0.295 56 S C 1.149 175.538 174.600 -0.351 0.000 1.267 56 S CA 0.709 58.657 58.200 -0.420 0.000 1.074 56 S CB -0.615 62.323 63.200 -0.437 0.000 0.829 56 S HN 1.713 nan 8.310 nan 0.000 0.497 57 G N 2.706 111.431 108.800 -0.125 0.000 2.234 57 G HA2 -0.239 3.721 3.960 0.000 0.000 0.235 57 G HA3 -0.239 3.721 3.960 0.000 0.000 0.235 57 G C 0.139 175.056 174.900 0.028 0.000 0.997 57 G CA -0.077 44.995 45.100 -0.046 0.000 0.623 57 G HN 1.247 nan 8.290 nan 0.000 0.514 58 V N 3.100 123.048 119.914 0.057 0.000 2.637 58 V HA 0.392 4.512 4.120 0.000 0.000 0.296 58 V C -1.122 175.074 176.094 0.169 0.000 1.046 58 V CA -0.873 61.498 62.300 0.117 0.000 1.066 58 V CB 0.973 32.864 31.823 0.113 0.000 0.968 58 V HN 0.210 nan 8.190 nan 0.000 0.483 59 P HA 0.053 nan 4.420 nan 0.000 0.267 59 P C 0.642 178.084 177.300 0.237 0.000 1.200 59 P CA 0.041 63.278 63.100 0.228 0.000 0.772 59 P CB 0.475 32.326 31.700 0.252 0.000 0.855 60 S N 2.382 118.142 115.700 0.100 0.000 2.603 60 S HA -0.063 4.407 4.470 0.000 0.000 0.220 60 S C 1.381 175.976 174.600 -0.008 0.000 0.967 60 S CA -0.075 58.161 58.200 0.060 0.000 0.920 60 S CB -0.601 62.612 63.200 0.022 0.000 0.773 60 S HN 0.476 nan 8.310 nan 0.000 0.529 61 R N -0.254 120.190 120.500 -0.093 0.000 2.148 61 R HA 0.138 4.478 4.340 0.000 0.000 0.223 61 R C -0.317 175.790 176.300 -0.323 0.000 1.088 61 R CA 0.337 56.287 56.100 -0.250 0.000 0.985 61 R CB -0.718 29.362 30.300 -0.367 0.000 0.880 61 R HN 0.407 nan 8.270 nan 0.000 0.451 62 F N 2.459 122.365 119.950 -0.074 0.000 2.456 62 F HA 0.219 4.746 4.527 0.000 0.000 0.358 62 F C 0.577 176.316 175.800 -0.102 0.000 1.095 62 F CA -0.148 57.791 58.000 -0.102 0.000 1.216 62 F CB 1.189 40.159 39.000 -0.049 0.000 1.125 62 F HN 0.087 nan 8.300 nan 0.000 0.549 63 S N 1.323 117.035 115.700 0.020 0.000 2.541 63 S HA 0.876 5.346 4.470 0.000 0.000 0.271 63 S C -0.630 173.910 174.600 -0.100 0.000 1.133 63 S CA -0.814 57.363 58.200 -0.038 0.000 0.876 63 S CB 1.591 64.748 63.200 -0.071 0.000 1.105 63 S HN 0.906 nan 8.310 nan 0.000 0.470 64 G N 0.482 109.247 108.800 -0.059 0.000 2.489 64 G HA2 0.803 4.763 3.960 0.000 0.000 0.327 64 G HA3 0.803 4.763 3.960 0.000 0.000 0.327 64 G C -0.581 174.341 174.900 0.037 0.000 1.189 64 G CA -0.452 44.641 45.100 -0.012 0.000 0.962 64 G HN 1.737 nan 8.290 nan 0.000 0.486 65 S N -1.421 114.353 115.700 0.124 0.000 2.615 65 S HA 0.914 5.384 4.470 0.000 0.000 0.269 65 S C -0.117 174.576 174.600 0.155 0.000 1.161 65 S CA 0.261 58.518 58.200 0.095 0.000 0.817 65 S CB 1.477 64.680 63.200 0.005 0.000 1.131 65 S HN 2.707 nan 8.310 nan 0.000 0.467 66 G N -0.030 108.783 108.800 0.022 0.000 2.541 66 G HA2 0.449 4.409 3.960 0.000 0.000 0.686 66 G HA3 0.449 4.409 3.960 0.000 0.000 0.686 66 G C -0.464 174.271 174.900 -0.274 0.000 1.286 66 G CA 0.232 45.207 45.100 -0.207 0.000 0.894 66 G HN 2.551 nan 8.290 nan 0.000 0.575 67 S N -0.976 114.351 115.700 -0.623 0.000 2.597 67 S HA 0.953 5.423 4.470 0.000 0.000 0.274 67 S C 0.987 175.328 174.600 -0.432 0.000 1.132 67 S CA 0.859 58.835 58.200 -0.374 0.000 0.835 67 S CB 1.179 64.335 63.200 -0.074 0.000 1.092 67 S HN 3.316 nan 8.310 nan 0.000 0.457 68 G N 1.754 110.470 108.800 -0.140 0.000 2.728 68 G HA2 -0.259 3.701 3.960 0.000 0.000 0.269 68 G HA3 -0.259 3.701 3.960 0.000 0.000 0.269 68 G C 0.863 175.762 174.900 -0.001 0.000 1.334 68 G CA 1.141 46.187 45.100 -0.091 0.000 0.974 68 G HN 2.276 nan 8.290 nan 0.000 0.550 69 T N -1.905 112.608 114.554 -0.069 0.000 3.001 69 T HA 0.398 4.748 4.350 0.000 0.000 0.251 69 T C 0.203 174.915 174.700 0.019 0.000 1.040 69 T CA 1.148 63.285 62.100 0.062 0.000 0.985 69 T CB 0.542 69.433 68.868 0.038 0.000 1.011 69 T HN 0.480 nan 8.240 nan 0.000 0.509 70 D N 0.744 120.951 120.400 -0.321 0.000 2.375 70 D HA 0.585 5.225 4.640 0.000 0.000 0.247 70 D C -1.313 174.604 176.300 -0.638 0.000 1.061 70 D CA -0.273 53.567 54.000 -0.266 0.000 0.834 70 D CB 1.694 42.402 40.800 -0.153 0.000 1.247 70 D HN 0.203 nan 8.370 nan 0.000 0.489 71 F N -0.112 119.912 119.950 0.122 0.000 2.613 71 F HA 0.457 4.984 4.527 0.000 0.000 0.314 71 F C 0.137 176.119 175.800 0.303 0.000 1.075 71 F CA -0.569 57.560 58.000 0.215 0.000 0.945 71 F CB 2.476 41.618 39.000 0.237 0.000 1.310 71 F HN -0.057 nan 8.300 nan 0.000 0.467 72 T N 2.731 117.577 114.554 0.487 0.000 3.071 72 T HA 0.372 4.722 4.350 0.000 0.000 0.311 72 T C -1.416 173.191 174.700 -0.154 0.000 1.042 72 T CA -0.481 61.722 62.100 0.171 0.000 1.028 72 T CB 1.470 70.364 68.868 0.043 0.000 1.068 72 T HN 0.483 nan 8.240 nan 0.000 0.451 73 L N 2.947 123.753 121.223 -0.695 0.000 2.307 73 L HA 0.684 5.024 4.340 0.000 0.000 0.282 73 L C -0.572 175.996 176.870 -0.502 0.000 1.051 73 L CA -0.250 53.996 54.840 -0.990 0.000 0.804 73 L CB 1.345 42.377 42.059 -1.711 0.000 1.197 73 L HN 0.691 nan 8.230 nan 0.000 0.431 74 T N 5.553 119.894 114.554 -0.355 0.000 2.879 74 T HA 0.501 4.851 4.350 0.000 0.000 0.290 74 T C -0.342 174.205 174.700 -0.255 0.000 0.993 74 T CA -0.284 61.661 62.100 -0.258 0.000 0.975 74 T CB 1.353 70.111 68.868 -0.183 0.000 0.981 74 T HN 0.336 nan 8.240 nan 0.000 0.439 75 I N 2.862 123.250 120.570 -0.304 0.000 2.312 75 I HA 0.210 4.380 4.170 0.000 0.000 0.290 75 I C 1.597 177.540 176.117 -0.290 0.000 1.008 75 I CA -0.503 60.559 61.300 -0.397 0.000 1.226 75 I CB 1.661 39.371 38.000 -0.484 0.000 1.371 75 I HN 0.743 nan 8.210 nan 0.000 0.468 76 S N 2.635 118.176 115.700 -0.265 0.000 2.387 76 S HA -0.039 4.431 4.470 0.000 0.000 0.226 76 S C 0.940 175.436 174.600 -0.172 0.000 1.026 76 S CA 0.248 58.336 58.200 -0.185 0.000 0.972 76 S CB 0.068 63.176 63.200 -0.153 0.000 0.814 76 S HN 0.567 nan 8.310 nan 0.000 0.477 77 S N 0.706 116.280 115.700 -0.210 0.000 2.721 77 S HA 0.485 4.955 4.470 0.000 0.000 0.264 77 S C -0.905 173.566 174.600 -0.215 0.000 1.161 77 S CA -0.791 57.306 58.200 -0.172 0.000 1.113 77 S CB 0.532 63.655 63.200 -0.128 0.000 1.079 77 S HN 0.408 nan 8.310 nan 0.000 0.479 78 L N 5.023 126.118 121.223 -0.214 0.000 2.559 78 L HA 0.277 4.617 4.340 0.000 0.000 0.274 78 L C 0.133 176.879 176.870 -0.207 0.000 1.205 78 L CA 1.160 55.839 54.840 -0.268 0.000 0.907 78 L CB 0.428 42.316 42.059 -0.285 0.000 1.153 78 L HN 0.591 nan 8.230 nan 0.000 0.490 79 Q N 6.045 125.718 119.800 -0.212 0.000 2.241 79 Q HA 0.380 4.720 4.340 0.000 0.000 0.262 79 Q C -1.748 174.218 176.000 -0.056 0.000 1.014 79 Q CA -2.041 53.704 55.803 -0.096 0.000 0.885 79 Q CB 0.860 29.561 28.738 -0.061 0.000 1.311 79 Q HN 0.365 nan 8.270 nan 0.000 0.461 80 P HA -0.198 nan 4.420 nan 0.000 0.216 80 P C 0.661 178.116 177.300 0.259 0.000 1.153 80 P CA 1.486 64.743 63.100 0.262 0.000 0.858 80 P CB 0.255 32.058 31.700 0.172 0.000 0.789 81 E N -0.943 119.341 120.200 0.141 0.000 2.438 81 E HA -0.086 4.264 4.350 0.000 0.000 0.192 81 E C 0.054 176.741 176.600 0.144 0.000 1.110 81 E CA 0.735 57.223 56.400 0.145 0.000 0.893 81 E CB -0.696 29.076 29.700 0.119 0.000 0.990 81 E HN 0.292 nan 8.360 nan 0.000 0.490 82 D N 0.171 120.599 120.400 0.047 0.000 2.433 82 D HA 0.112 4.752 4.640 0.000 0.000 0.211 82 D C -0.541 175.753 176.300 -0.009 0.000 1.114 82 D CA -0.176 53.858 54.000 0.057 0.000 0.837 82 D CB -0.066 40.693 40.800 -0.068 0.000 0.984 82 D HN 0.115 nan 8.370 nan 0.000 0.505 83 F N 1.681 121.730 119.950 0.166 0.000 2.462 83 F HA 0.469 4.996 4.527 0.000 0.000 0.360 83 F C 0.918 176.779 175.800 0.102 0.000 1.134 83 F CA -0.242 57.845 58.000 0.144 0.000 1.148 83 F CB 0.655 39.709 39.000 0.090 0.000 1.147 83 F HN -0.171 nan 8.300 nan 0.000 0.550 84 A N 1.874 124.820 122.820 0.210 0.000 2.493 84 A HA 0.751 5.071 4.320 0.000 0.000 0.300 84 A C -0.873 176.678 177.584 -0.055 0.000 1.152 84 A CA -0.863 51.171 52.037 -0.004 0.000 0.643 84 A CB 0.813 19.680 19.000 -0.222 0.000 1.316 84 A HN 0.327 nan 8.150 nan 0.000 0.469 85 T N 0.859 115.321 114.554 -0.154 0.000 2.829 85 T HA 0.619 4.969 4.350 0.000 0.000 0.282 85 T C -1.397 173.097 174.700 -0.342 0.000 0.990 85 T CA 0.419 62.428 62.100 -0.151 0.000 1.028 85 T CB 0.242 69.040 68.868 -0.116 0.000 0.951 85 T HN 0.333 nan 8.240 nan 0.000 0.460 86 Y N 1.441 121.710 120.300 -0.051 0.000 2.393 86 Y HA 0.539 5.089 4.550 0.000 0.000 0.341 86 Y C -0.602 175.315 175.900 0.028 0.000 0.988 86 Y CA -0.990 57.183 58.100 0.120 0.000 1.078 86 Y CB 1.309 39.895 38.460 0.211 0.000 1.203 86 Y HN 0.585 nan 8.280 nan 0.000 0.453 87 Y N 1.681 122.277 120.300 0.494 0.000 2.409 87 Y HA 0.513 5.063 4.550 0.000 0.000 0.343 87 Y C 0.125 176.212 175.900 0.310 0.000 0.973 87 Y CA -1.343 56.984 58.100 0.378 0.000 1.064 87 Y CB 1.339 39.976 38.460 0.295 0.000 1.207 87 Y HN 0.759 nan 8.280 nan 0.000 0.452 88 c N 2.140 120.750 118.600 0.017 0.000 2.382 88 c HA 0.780 5.350 4.570 0.000 0.000 0.363 88 c C -0.493 173.455 174.090 -0.238 0.000 1.213 88 c CA -0.473 55.472 56.329 -0.639 0.000 2.363 88 c CB 1.282 42.978 42.510 -1.357 0.000 2.397 88 c HN 0.879 nan 8.230 nan 0.000 0.573 89 Q N 1.286 120.863 119.800 -0.371 0.000 2.340 89 Q HA 0.299 4.639 4.340 0.000 0.000 0.276 89 Q C -1.733 174.023 176.000 -0.407 0.000 1.048 89 Q CA -0.133 55.416 55.803 -0.423 0.000 0.832 89 Q CB 2.248 30.691 28.738 -0.493 0.000 1.373 89 Q HN 0.953 nan 8.270 nan 0.000 0.409 90 Q N 1.891 121.464 119.800 -0.377 0.000 2.290 90 Q HA 0.357 4.697 4.340 0.000 0.000 0.259 90 Q C -0.959 174.921 176.000 -0.200 0.000 0.941 90 Q CA -0.015 55.627 55.803 -0.268 0.000 0.912 90 Q CB 1.214 29.837 28.738 -0.191 0.000 1.244 90 Q HN 0.708 nan 8.270 nan 0.000 0.441 91 S N 3.527 119.158 115.700 -0.114 0.000 2.741 91 S HA 0.084 4.554 4.470 0.000 0.000 0.247 91 S C 0.604 175.216 174.600 0.021 0.000 1.050 91 S CA -0.466 57.695 58.200 -0.065 0.000 1.025 91 S CB -0.172 62.993 63.200 -0.058 0.000 0.897 91 S HN 0.649 nan 8.310 nan 0.000 0.508 92 Y N 3.828 124.073 120.300 -0.090 0.000 2.184 92 Y HA 0.089 4.639 4.550 0.000 0.000 0.290 92 Y C 0.994 176.869 175.900 -0.042 0.000 1.129 92 Y CA 1.321 59.390 58.100 -0.052 0.000 1.144 92 Y CB -0.329 38.109 38.460 -0.037 0.000 0.995 92 Y HN 0.343 nan 8.280 nan 0.000 0.513 93 T N -1.727 112.797 114.554 -0.051 0.000 2.883 93 T HA 0.426 4.776 4.350 0.000 0.000 0.284 93 T C -0.550 174.107 174.700 -0.072 0.000 1.041 93 T CA -0.808 61.225 62.100 -0.111 0.000 1.007 93 T CB 1.551 70.380 68.868 -0.065 0.000 1.220 93 T HN -0.124 nan 8.240 nan 0.000 0.552 94 T N 3.379 117.892 114.554 -0.069 0.000 2.837 94 T HA 0.568 4.918 4.350 0.000 0.000 0.285 94 T C -2.126 172.552 174.700 -0.037 0.000 0.984 94 T CA -0.851 61.217 62.100 -0.052 0.000 1.049 94 T CB 0.697 69.535 68.868 -0.050 0.000 0.947 94 T HN 0.489 nan 8.240 nan 0.000 0.472 95 P HA 0.398 nan 4.420 nan 0.000 0.279 95 P C -2.865 174.400 177.300 -0.058 0.000 1.252 95 P CA -2.101 60.977 63.100 -0.037 0.000 0.811 95 P CB 0.008 31.696 31.700 -0.020 0.000 1.035 96 P HA 0.085 nan 4.420 nan 0.000 0.271 96 P C -0.339 176.843 177.300 -0.197 0.000 1.220 96 P CA 0.327 63.325 63.100 -0.170 0.000 0.768 96 P CB 0.221 31.800 31.700 -0.201 0.000 0.848 97 T N 0.530 114.933 114.554 -0.251 0.000 2.887 97 T HA 0.691 5.041 4.350 0.000 0.000 0.288 97 T C -0.514 174.004 174.700 -0.304 0.000 1.021 97 T CA -0.597 61.409 62.100 -0.157 0.000 1.000 97 T CB 0.850 69.684 68.868 -0.056 0.000 1.034 97 T HN 0.070 nan 8.240 nan 0.000 0.467 98 F N 0.302 120.214 119.950 -0.064 0.000 2.523 98 F HA 0.699 5.226 4.527 0.000 0.000 0.329 98 F C 1.230 177.039 175.800 0.014 0.000 1.061 98 F CA -0.624 57.347 58.000 -0.049 0.000 0.967 98 F CB 1.605 40.547 39.000 -0.095 0.000 1.218 98 F HN 0.983 nan 8.300 nan 0.000 0.480 99 G N 0.419 109.376 108.800 0.262 0.000 2.572 99 G HA2 0.229 4.189 3.960 0.000 0.000 0.261 99 G HA3 0.229 4.189 3.960 0.000 0.000 0.261 99 G C 0.461 175.547 174.900 0.310 0.000 1.197 99 G CA -0.469 44.757 45.100 0.211 0.000 0.870 99 G HN 0.671 nan 8.290 nan 0.000 0.548 100 Q N 0.216 120.138 119.800 0.204 0.000 2.437 100 Q HA 0.173 4.513 4.340 0.000 0.000 0.210 100 Q C 0.807 176.902 176.000 0.159 0.000 0.972 100 Q CA 1.082 57.000 55.803 0.192 0.000 0.903 100 Q CB -0.424 28.386 28.738 0.119 0.000 0.967 100 Q HN 1.823 nan 8.270 nan 0.000 0.486 101 G N -0.115 108.695 108.800 0.017 0.000 2.697 101 G HA2 -0.111 3.849 3.960 0.000 0.000 0.686 101 G HA3 -0.111 3.849 3.960 0.000 0.000 0.686 101 G C -0.979 173.832 174.900 -0.148 0.000 1.179 101 G CA -0.288 44.548 45.100 -0.439 0.000 0.765 101 G HN 0.184 nan 8.290 nan 0.000 0.649 102 T N 1.594 116.084 114.554 -0.107 0.000 2.847 102 T HA 0.524 4.874 4.350 0.000 0.000 0.291 102 T C 0.102 174.861 174.700 0.099 0.000 0.998 102 T CA -0.576 61.558 62.100 0.057 0.000 0.967 102 T CB 1.562 70.520 68.868 0.151 0.000 0.954 102 T HN 0.714 nan 8.240 nan 0.000 0.441 103 K N 3.402 123.859 120.400 0.094 0.000 2.262 103 K HA 0.507 4.827 4.320 0.000 0.000 0.282 103 K C -0.681 176.037 176.600 0.196 0.000 1.066 103 K CA -0.509 55.856 56.287 0.131 0.000 0.901 103 K CB 0.516 33.079 32.500 0.104 0.000 1.089 103 K HN 0.324 nan 8.250 nan 0.000 0.476 104 V N 5.209 125.285 119.914 0.270 0.000 2.368 104 V HA 0.179 4.300 4.120 0.000 0.000 0.266 104 V C -0.136 176.217 176.094 0.433 0.000 1.045 104 V CA -0.356 62.128 62.300 0.307 0.000 0.899 104 V CB 0.802 32.801 31.823 0.293 0.000 1.006 104 V HN 0.838 nan 8.190 nan 0.000 0.470 105 E N 3.679 124.117 120.200 0.397 0.000 2.249 105 E HA 0.566 4.916 4.350 0.000 0.000 0.263 105 E C -0.829 175.946 176.600 0.292 0.000 0.950 105 E CA -1.057 55.550 56.400 0.345 0.000 0.827 105 E CB 2.477 32.357 29.700 0.301 0.000 1.220 105 E HN 0.497 nan 8.360 nan 0.000 0.411 106 I N 2.094 122.597 120.570 -0.111 0.000 2.471 106 I HA 0.013 4.183 4.170 0.000 0.000 0.286 106 I C 0.551 176.628 176.117 -0.066 0.000 1.079 106 I CA 0.167 61.277 61.300 -0.316 0.000 1.398 106 I CB 0.266 37.885 38.000 -0.636 0.000 1.403 106 I HN 0.142 nan 8.210 nan 0.000 0.530 107 K N 7.712 128.123 120.400 0.019 0.000 2.234 107 K HA 0.462 4.782 4.320 0.000 0.000 0.282 107 K C -0.522 175.970 176.600 -0.179 0.000 1.039 107 K CA -0.394 55.910 56.287 0.029 0.000 0.928 107 K CB 0.805 33.374 32.500 0.115 0.000 1.039 107 K HN 0.737 nan 8.250 nan 0.000 0.470 108 R N 0.119 120.388 120.500 -0.384 0.000 2.810 108 R HA 0.320 4.660 4.340 0.000 0.000 0.266 108 R C -0.867 175.317 176.300 -0.193 0.000 1.061 108 R CA -0.891 54.998 56.100 -0.350 0.000 0.943 108 R CB -0.326 29.681 30.300 -0.489 0.000 1.237 108 R HN 0.503 nan 8.270 nan 0.000 0.459 109 T N -0.700 113.801 114.554 -0.088 0.000 2.903 109 T HA 0.275 4.625 4.350 0.000 0.000 0.314 109 T C 0.601 175.398 174.700 0.162 0.000 1.078 109 T CA -0.802 61.323 62.100 0.042 0.000 1.114 109 T CB 0.517 69.400 68.868 0.025 0.000 0.987 109 T HN 0.365 nan 8.240 nan 0.000 0.548 110 V N 1.565 121.611 119.914 0.220 0.000 2.599 110 V HA 0.432 4.552 4.120 0.000 0.000 0.300 110 V C 0.684 176.927 176.094 0.248 0.000 1.034 110 V CA -0.145 62.327 62.300 0.287 0.000 1.115 110 V CB -0.454 31.479 31.823 0.183 0.000 0.934 110 V HN 1.226 nan 8.190 nan 0.000 0.485 111 A N 4.534 127.556 122.820 0.336 0.000 2.375 111 A HA 0.819 5.139 4.320 0.000 0.000 0.295 111 A C 0.067 177.821 177.584 0.284 0.000 1.066 111 A CA -0.211 51.977 52.037 0.253 0.000 0.722 111 A CB 1.164 20.285 19.000 0.202 0.000 1.206 111 A HN 1.392 nan 8.150 nan 0.000 0.435 112 A N 4.281 127.213 122.820 0.185 0.000 2.498 112 A HA 0.613 4.933 4.320 0.000 0.000 0.239 112 A C -2.164 175.426 177.584 0.010 0.000 1.068 112 A CA -0.882 51.206 52.037 0.085 0.000 0.766 112 A CB -0.434 18.607 19.000 0.068 0.000 1.003 112 A HN 0.591 nan 8.150 nan 0.000 0.497 113 P HA 0.210 nan 4.420 nan 0.000 0.275 113 P C -0.574 176.681 177.300 -0.075 0.000 1.228 113 P CA -0.218 62.837 63.100 -0.074 0.000 0.786 113 P CB 0.958 32.450 31.700 -0.347 0.000 0.927 114 S N 1.089 116.786 115.700 -0.005 0.000 2.475 114 S HA 0.389 4.859 4.470 0.000 0.000 0.281 114 S C 0.214 174.661 174.600 -0.255 0.000 1.198 114 S CA -0.763 57.356 58.200 -0.135 0.000 1.063 114 S CB 0.428 63.620 63.200 -0.014 0.000 0.972 114 S HN 0.234 nan 8.310 nan 0.000 0.486 115 V N 3.869 123.496 119.914 -0.477 0.000 2.427 115 V HA 0.559 4.679 4.120 0.000 0.000 0.286 115 V C -0.789 174.897 176.094 -0.679 0.000 1.034 115 V CA -0.562 61.505 62.300 -0.389 0.000 0.893 115 V CB 0.245 31.902 31.823 -0.276 0.000 0.982 115 V HN 0.834 nan 8.190 nan 0.000 0.452 116 F N 4.309 124.184 119.950 -0.126 0.000 2.556 116 F HA 0.663 5.190 4.527 0.000 0.000 0.314 116 F C -0.255 175.318 175.800 -0.377 0.000 1.106 116 F CA -0.633 57.199 58.000 -0.280 0.000 0.911 116 F CB 2.003 40.791 39.000 -0.353 0.000 1.190 116 F HN 0.338 nan 8.300 nan 0.000 0.448 117 I N 2.716 123.143 120.570 -0.237 0.000 2.441 117 I HA 0.583 4.753 4.170 0.000 0.000 0.295 117 I C -1.675 174.238 176.117 -0.340 0.000 0.994 117 I CA -0.495 60.745 61.300 -0.101 0.000 1.144 117 I CB 0.932 39.054 38.000 0.203 0.000 1.314 117 I HN 0.405 nan 8.210 nan 0.000 0.445 118 F N 8.270 128.337 119.950 0.193 0.000 2.460 118 F HA 0.531 5.058 4.527 0.000 0.000 0.341 118 F C -2.134 173.581 175.800 -0.141 0.000 1.130 118 F CA -2.325 55.677 58.000 0.003 0.000 0.962 118 F CB 1.049 40.061 39.000 0.020 0.000 1.171 118 F HN 0.278 nan 8.300 nan 0.000 0.436 119 P HA 0.137 nan 4.420 nan 0.000 0.272 119 P C -2.589 174.559 177.300 -0.254 0.000 1.230 119 P CA -1.247 61.474 63.100 -0.632 0.000 0.788 119 P CB 0.013 31.077 31.700 -1.060 0.000 0.949 120 P HA 0.036 nan 4.420 nan 0.000 0.275 120 P C 0.140 177.322 177.300 -0.196 0.000 1.227 120 P CA 0.047 62.985 63.100 -0.271 0.000 0.781 120 P CB 0.250 31.658 31.700 -0.486 0.000 0.906 121 S N 1.465 117.078 115.700 -0.146 0.000 2.580 121 S HA 0.010 4.480 4.470 0.000 0.000 0.266 121 S C 0.980 175.532 174.600 -0.079 0.000 1.354 121 S CA -0.247 57.893 58.200 -0.100 0.000 1.008 121 S CB 0.334 63.481 63.200 -0.088 0.000 0.898 121 S HN 0.418 nan 8.310 nan 0.000 0.555 122 D N 0.875 121.245 120.400 -0.050 0.000 2.092 122 D HA -0.127 4.513 4.640 0.000 0.000 0.193 122 D C 1.900 178.179 176.300 -0.034 0.000 0.994 122 D CA 1.397 55.379 54.000 -0.030 0.000 0.828 122 D CB -0.309 40.481 40.800 -0.018 0.000 0.963 122 D HN 0.755 nan 8.370 nan 0.000 0.450 123 E N 0.446 120.622 120.200 -0.040 0.000 2.114 123 E HA -0.255 4.095 4.350 0.000 0.000 0.199 123 E C 2.069 178.642 176.600 -0.044 0.000 1.008 123 E CA 1.202 57.579 56.400 -0.039 0.000 0.810 123 E CB -0.051 29.623 29.700 -0.043 0.000 0.739 123 E HN 0.361 nan 8.360 nan 0.000 0.456 124 Q N -0.168 119.595 119.800 -0.062 0.000 2.062 124 Q HA -0.131 4.209 4.340 0.000 0.000 0.196 124 Q C 2.181 178.140 176.000 -0.068 0.000 0.967 124 Q CA 0.462 56.222 55.803 -0.073 0.000 0.832 124 Q CB 0.115 28.791 28.738 -0.102 0.000 0.899 124 Q HN 0.157 nan 8.270 nan 0.000 0.442 125 L N 1.468 122.648 121.223 -0.071 0.000 2.189 125 L HA -0.207 4.133 4.340 0.000 0.000 0.214 125 L C 1.949 178.808 176.870 -0.018 0.000 1.097 125 L CA 1.675 56.486 54.840 -0.048 0.000 0.764 125 L CB -0.725 41.323 42.059 -0.019 0.000 0.900 125 L HN 0.190 nan 8.230 nan 0.000 0.436 126 K N -0.667 119.722 120.400 -0.018 0.000 2.504 126 K HA 0.059 4.379 4.320 0.000 0.000 0.195 126 K C 1.549 178.142 176.600 -0.013 0.000 1.036 126 K CA 0.847 57.129 56.287 -0.010 0.000 0.984 126 K CB -0.262 32.232 32.500 -0.010 0.000 0.788 126 K HN 0.469 nan 8.250 nan 0.000 0.488 127 S N -0.874 114.813 115.700 -0.021 0.000 2.568 127 S HA 0.318 4.788 4.470 0.000 0.000 0.232 127 S C 1.192 175.780 174.600 -0.019 0.000 0.975 127 S CA 0.046 58.234 58.200 -0.021 0.000 0.949 127 S CB 0.521 63.705 63.200 -0.027 0.000 0.829 127 S HN 0.350 nan 8.310 nan 0.000 0.479 128 G N 0.690 109.482 108.800 -0.014 0.000 2.159 128 G HA2 -0.219 3.741 3.960 0.000 0.000 0.256 128 G HA3 -0.219 3.741 3.960 0.000 0.000 0.256 128 G C 0.083 174.976 174.900 -0.011 0.000 0.977 128 G CA 0.282 45.379 45.100 -0.005 0.000 0.652 128 G HN 0.685 nan 8.290 nan 0.000 0.531 129 T N -0.559 113.974 114.554 -0.035 0.000 2.896 129 T HA 0.830 5.180 4.350 0.000 0.000 0.297 129 T C -0.358 174.274 174.700 -0.114 0.000 1.108 129 T CA 0.176 62.244 62.100 -0.053 0.000 1.004 129 T CB 2.235 71.073 68.868 -0.050 0.000 1.159 129 T HN 1.570 nan 8.240 nan 0.000 0.499 130 A N 1.042 123.768 122.820 -0.156 0.000 2.374 130 A HA 0.771 5.091 4.320 0.000 0.000 0.305 130 A C -0.488 176.940 177.584 -0.260 0.000 1.053 130 A CA -0.682 51.167 52.037 -0.314 0.000 0.726 130 A CB 1.436 20.100 19.000 -0.560 0.000 1.229 130 A HN 0.594 nan 8.150 nan 0.000 0.431 131 S N 1.172 116.717 115.700 -0.257 0.000 2.640 131 S HA 0.517 4.987 4.470 0.000 0.000 0.320 131 S C -0.594 173.901 174.600 -0.174 0.000 1.097 131 S CA -0.353 57.737 58.200 -0.184 0.000 1.092 131 S CB 1.030 64.159 63.200 -0.119 0.000 0.988 131 S HN 0.632 nan 8.310 nan 0.000 0.470 132 V N 4.718 124.519 119.914 -0.189 0.000 2.394 132 V HA 0.515 4.635 4.120 0.000 0.000 0.282 132 V C -0.195 175.941 176.094 0.070 0.000 1.031 132 V CA -0.629 61.623 62.300 -0.080 0.000 0.881 132 V CB 1.509 33.250 31.823 -0.136 0.000 0.982 132 V HN 0.594 nan 8.190 nan 0.000 0.451 133 V N 4.150 124.256 119.914 0.320 0.000 2.448 133 V HA 0.408 4.528 4.120 0.000 0.000 0.295 133 V C -0.137 176.339 176.094 0.636 0.000 1.025 133 V CA -0.473 62.103 62.300 0.460 0.000 0.859 133 V CB 1.755 33.779 31.823 0.334 0.000 0.988 133 V HN 1.007 nan 8.190 nan 0.000 0.431 134 c N 6.925 125.880 118.600 0.591 0.000 2.382 134 c HA 0.709 5.279 4.570 0.000 0.000 0.327 134 c C -0.554 173.699 174.090 0.272 0.000 1.250 134 c CA -0.572 55.947 56.329 0.317 0.000 1.707 134 c CB 0.595 43.085 42.510 -0.034 0.000 2.272 134 c HN 0.900 nan 8.230 nan 0.000 0.506 135 L N 6.623 128.002 121.223 0.260 0.000 2.349 135 L HA 0.651 4.991 4.340 0.000 0.000 0.278 135 L C -1.644 175.359 176.870 0.222 0.000 0.996 135 L CA -0.433 54.590 54.840 0.307 0.000 0.825 135 L CB 1.501 43.853 42.059 0.489 0.000 1.243 135 L HN 0.635 nan 8.230 nan 0.000 0.412 136 L N 5.118 126.444 121.223 0.171 0.000 2.276 136 L HA 0.414 4.754 4.340 0.000 0.000 0.286 136 L C -0.141 176.910 176.870 0.302 0.000 1.024 136 L CA -0.031 54.869 54.840 0.099 0.000 0.826 136 L CB 1.192 43.160 42.059 -0.153 0.000 1.211 136 L HN 0.569 nan 8.230 nan 0.000 0.422 137 N N 2.249 121.133 118.700 0.306 0.000 2.419 137 N HA 0.335 5.075 4.740 0.000 0.000 0.277 137 N C -0.438 175.255 175.510 0.306 0.000 1.006 137 N CA -0.318 52.924 53.050 0.320 0.000 0.923 137 N CB 0.482 39.176 38.487 0.345 0.000 1.140 137 N HN 0.491 nan 8.380 nan 0.000 0.488 138 N N 1.443 120.289 118.700 0.242 0.000 2.708 138 N HA -0.217 4.523 4.740 0.000 0.000 0.255 138 N C -1.531 174.081 175.510 0.169 0.000 1.046 138 N CA 1.090 54.216 53.050 0.126 0.000 0.715 138 N CB -1.279 37.264 38.487 0.093 0.000 0.895 138 N HN 0.473 nan 8.380 nan 0.000 0.545 139 F N -1.685 118.322 119.950 0.096 0.000 2.594 139 F HA 0.863 5.390 4.527 0.000 0.000 0.335 139 F C -0.333 175.648 175.800 0.303 0.000 1.058 139 F CA -1.362 56.690 58.000 0.086 0.000 0.981 139 F CB 1.292 40.207 39.000 -0.142 0.000 1.289 139 F HN 0.023 nan 8.300 nan 0.000 0.490 140 Y N 1.263 121.796 120.300 0.389 0.000 2.474 140 Y HA 0.454 5.004 4.550 0.000 0.000 0.326 140 Y C -2.970 173.237 175.900 0.512 0.000 1.160 140 Y CA -1.991 56.340 58.100 0.385 0.000 1.056 140 Y CB 2.336 40.895 38.460 0.164 0.000 1.330 140 Y HN 0.537 nan 8.280 nan 0.000 0.447 141 P HA 0.212 nan 4.420 nan 0.000 0.282 141 P C 0.269 177.570 177.300 0.003 0.000 1.287 141 P CA -0.168 62.490 63.100 -0.738 0.000 0.792 141 P CB 1.196 32.501 31.700 -0.659 0.000 1.163 142 R N -0.086 120.288 120.500 -0.209 0.000 2.103 142 R HA -0.106 4.234 4.340 0.000 0.000 0.242 142 R C 0.295 176.641 176.300 0.077 0.000 1.142 142 R CA 1.319 57.219 56.100 -0.332 0.000 0.960 142 R CB -0.419 29.437 30.300 -0.740 0.000 0.858 142 R HN 0.548 nan 8.270 nan 0.000 0.439 143 E N 0.852 121.051 120.200 -0.002 0.000 2.406 143 E HA 0.215 4.565 4.350 0.000 0.000 0.258 143 E C -0.779 175.861 176.600 0.067 0.000 1.043 143 E CA 0.318 56.720 56.400 0.003 0.000 0.929 143 E CB 0.699 30.365 29.700 -0.057 0.000 0.969 143 E HN 0.318 nan 8.360 nan 0.000 0.462 144 A N 3.291 126.134 122.820 0.038 0.000 2.532 144 A HA 0.419 4.739 4.320 0.000 0.000 0.296 144 A C -0.677 176.874 177.584 -0.054 0.000 1.058 144 A CA -0.953 51.081 52.037 -0.004 0.000 0.729 144 A CB 1.157 20.086 19.000 -0.117 0.000 1.285 144 A HN 0.423 nan 8.150 nan 0.000 0.396 145 K N 1.223 121.584 120.400 -0.065 0.000 2.205 145 K HA 0.649 4.969 4.320 0.000 0.000 0.279 145 K C -1.099 175.433 176.600 -0.114 0.000 1.027 145 K CA -0.179 56.065 56.287 -0.072 0.000 0.932 145 K CB 1.204 33.668 32.500 -0.060 0.000 1.032 145 K HN 0.472 nan 8.250 nan 0.000 0.466 146 V N 4.510 124.353 119.914 -0.118 0.000 2.531 146 V HA 0.305 4.425 4.120 0.000 0.000 0.301 146 V C -0.961 175.013 176.094 -0.199 0.000 1.034 146 V CA -0.705 61.477 62.300 -0.195 0.000 0.865 146 V CB 1.711 33.411 31.823 -0.203 0.000 0.995 146 V HN 0.792 nan 8.190 nan 0.000 0.424 147 Q N 3.162 122.801 119.800 -0.268 0.000 2.304 147 Q HA 0.422 4.762 4.340 0.000 0.000 0.270 147 Q C -1.696 174.164 176.000 -0.233 0.000 1.035 147 Q CA -0.447 55.250 55.803 -0.176 0.000 0.781 147 Q CB 2.463 31.149 28.738 -0.086 0.000 1.261 147 Q HN 0.737 nan 8.270 nan 0.000 0.444 148 W N 2.794 124.095 121.300 0.001 0.000 2.351 148 W HA 0.410 5.070 4.660 0.000 0.000 0.311 148 W C -0.016 176.487 176.519 -0.027 0.000 1.168 148 W CA -0.387 56.962 57.345 0.007 0.000 1.200 148 W CB 1.033 30.513 29.460 0.034 0.000 1.221 148 W HN 0.200 nan 8.180 nan 0.000 0.519 149 K N 2.712 123.246 120.400 0.222 0.000 2.502 149 K HA 0.474 4.794 4.320 0.000 0.000 0.254 149 K C -1.333 175.250 176.600 -0.028 0.000 0.947 149 K CA -0.780 55.542 56.287 0.058 0.000 0.834 149 K CB 2.005 34.503 32.500 -0.003 0.000 1.112 149 K HN 0.151 nan 8.250 nan 0.000 0.427 150 V N 3.492 123.319 119.914 -0.146 0.000 2.334 150 V HA 0.124 4.244 4.120 0.000 0.000 0.281 150 V C -0.571 175.309 176.094 -0.357 0.000 1.016 150 V CA -0.727 61.338 62.300 -0.392 0.000 0.832 150 V CB 1.104 32.599 31.823 -0.546 0.000 0.999 150 V HN 0.852 nan 8.190 nan 0.000 0.439 151 D N 4.123 124.333 120.400 -0.316 0.000 2.697 151 D HA -0.249 4.391 4.640 0.000 0.000 0.238 151 D C 1.023 177.251 176.300 -0.120 0.000 1.152 151 D CA 1.345 55.239 54.000 -0.177 0.000 0.666 151 D CB -1.318 39.420 40.800 -0.103 0.000 1.037 151 D HN 0.975 nan 8.370 nan 0.000 0.423 152 N N -2.269 116.365 118.700 -0.111 0.000 2.946 152 N HA -0.329 4.411 4.740 0.000 0.000 0.228 152 N C 0.111 175.583 175.510 -0.062 0.000 0.873 152 N CA 1.053 54.060 53.050 -0.073 0.000 1.029 152 N CB -0.513 37.941 38.487 -0.055 0.000 1.047 152 N HN 0.509 nan 8.380 nan 0.000 0.612 153 A N 1.029 123.800 122.820 -0.082 0.000 2.362 153 A HA 0.494 4.814 4.320 0.000 0.000 0.276 153 A C 0.008 177.563 177.584 -0.047 0.000 1.153 153 A CA -0.263 51.735 52.037 -0.065 0.000 0.813 153 A CB 0.781 19.732 19.000 -0.082 0.000 1.081 153 A HN 0.296 nan 8.150 nan 0.000 0.507 154 L N 2.557 123.770 121.223 -0.018 0.000 2.380 154 L HA 0.242 4.582 4.340 0.000 0.000 0.273 154 L C 0.064 176.951 176.870 0.028 0.000 1.138 154 L CA 0.525 55.374 54.840 0.014 0.000 0.832 154 L CB 0.716 42.782 42.059 0.011 0.000 1.124 154 L HN 0.681 nan 8.230 nan 0.000 0.454 155 Q N 3.086 122.932 119.800 0.076 0.000 2.222 155 Q HA 0.492 4.832 4.340 0.000 0.000 0.252 155 Q C -0.840 175.216 176.000 0.094 0.000 0.926 155 Q CA -0.323 55.528 55.803 0.081 0.000 0.899 155 Q CB 1.806 30.610 28.738 0.109 0.000 1.250 155 Q HN 0.656 nan 8.270 nan 0.000 0.441 156 S N -0.453 115.286 115.700 0.065 0.000 2.575 156 S HA 0.557 5.027 4.470 0.000 0.000 0.278 156 S C 0.012 174.643 174.600 0.051 0.000 1.139 156 S CA 0.271 58.508 58.200 0.061 0.000 0.954 156 S CB 0.990 64.215 63.200 0.042 0.000 1.054 156 S HN 0.900 nan 8.310 nan 0.000 0.483 157 G N 4.204 113.038 108.800 0.057 0.000 2.323 157 G HA2 -0.277 3.683 3.960 0.000 0.000 0.292 157 G HA3 -0.277 3.683 3.960 0.000 0.000 0.292 157 G C 0.154 175.076 174.900 0.036 0.000 1.040 157 G CA 0.940 46.067 45.100 0.045 0.000 0.942 157 G HN 1.264 nan 8.290 nan 0.000 0.506 158 N N -2.593 116.131 118.700 0.040 0.000 1.952 158 N HA 0.172 4.912 4.740 0.000 0.000 0.231 158 N C 0.865 176.372 175.510 -0.005 0.000 1.378 158 N CA 0.433 53.490 53.050 0.011 0.000 0.828 158 N CB 0.268 38.752 38.487 -0.005 0.000 1.097 158 N HN 0.542 nan 8.380 nan 0.000 0.476 159 S N -0.267 115.462 115.700 0.048 0.000 2.693 159 S HA 0.442 4.912 4.470 0.000 0.000 0.276 159 S C -0.412 174.254 174.600 0.109 0.000 1.192 159 S CA -0.508 57.747 58.200 0.092 0.000 0.994 159 S CB 1.735 65.128 63.200 0.321 0.000 1.012 159 S HN 0.265 nan 8.310 nan 0.000 0.550 160 Q N -0.128 119.754 119.800 0.137 0.000 2.295 160 Q HA 0.360 4.700 4.340 0.000 0.000 0.268 160 Q C -1.717 174.363 176.000 0.134 0.000 1.010 160 Q CA -0.231 55.637 55.803 0.109 0.000 0.856 160 Q CB 2.503 31.283 28.738 0.070 0.000 1.349 160 Q HN 0.795 nan 8.270 nan 0.000 0.412 161 E N 0.651 120.919 120.200 0.113 0.000 2.207 161 E HA 0.570 4.920 4.350 0.000 0.000 0.270 161 E C -1.323 175.333 176.600 0.095 0.000 0.927 161 E CA -0.430 56.039 56.400 0.115 0.000 0.799 161 E CB 2.268 32.031 29.700 0.104 0.000 1.172 161 E HN 0.277 nan 8.360 nan 0.000 0.404 162 S N 1.608 117.370 115.700 0.103 0.000 2.521 162 S HA 0.560 5.030 4.470 0.000 0.000 0.295 162 S C -1.219 173.448 174.600 0.111 0.000 1.098 162 S CA -0.663 57.592 58.200 0.092 0.000 0.999 162 S CB 1.006 64.255 63.200 0.083 0.000 1.034 162 S HN 0.259 nan 8.310 nan 0.000 0.483 163 V N 2.896 122.871 119.914 0.102 0.000 2.680 163 V HA 0.568 4.688 4.120 0.000 0.000 0.309 163 V C 0.709 176.875 176.094 0.120 0.000 1.052 163 V CA -0.874 61.500 62.300 0.123 0.000 0.908 163 V CB 1.545 33.424 31.823 0.093 0.000 1.001 163 V HN 0.821 nan 8.190 nan 0.000 0.431 164 T N 1.950 116.589 114.554 0.143 0.000 2.849 164 T HA 0.301 4.651 4.350 0.000 0.000 0.284 164 T C -0.004 174.791 174.700 0.160 0.000 1.004 164 T CA -0.023 62.149 62.100 0.120 0.000 1.021 164 T CB 1.131 70.055 68.868 0.093 0.000 1.013 164 T HN 0.910 nan 8.240 nan 0.000 0.527 165 E N 1.261 121.520 120.200 0.098 0.000 2.374 165 E HA 0.146 4.496 4.350 0.000 0.000 0.260 165 E C -0.115 176.471 176.600 -0.024 0.000 1.101 165 E CA -0.031 56.421 56.400 0.087 0.000 0.907 165 E CB 0.501 30.227 29.700 0.045 0.000 1.014 165 E HN 0.488 nan 8.360 nan 0.000 0.427 166 Q N 1.847 121.570 119.800 -0.129 0.000 2.262 166 Q HA -0.068 4.272 4.340 0.000 0.000 0.298 166 Q C -0.806 175.035 176.000 -0.265 0.000 1.083 166 Q CA 0.347 55.899 55.803 -0.419 0.000 0.962 166 Q CB 0.365 28.853 28.738 -0.416 0.000 1.104 166 Q HN 0.484 nan 8.270 nan 0.000 0.376 167 D N 0.585 120.819 120.400 -0.278 0.000 2.455 167 D HA -0.049 4.591 4.640 0.000 0.000 0.241 167 D C 0.603 176.805 176.300 -0.164 0.000 1.138 167 D CA 0.376 54.270 54.000 -0.176 0.000 0.877 167 D CB 0.867 41.574 40.800 -0.155 0.000 1.187 167 D HN 0.497 nan 8.370 nan 0.000 0.451 168 S N 3.140 118.772 115.700 -0.113 0.000 2.481 168 S HA -0.060 4.410 4.470 0.000 0.000 0.231 168 S C 1.444 175.987 174.600 -0.095 0.000 0.996 168 S CA 0.401 58.542 58.200 -0.099 0.000 0.942 168 S CB 0.139 63.301 63.200 -0.063 0.000 0.768 168 S HN 0.415 nan 8.310 nan 0.000 0.520 169 K N 1.493 121.837 120.400 -0.092 0.000 2.157 169 K HA 0.038 4.358 4.320 0.000 0.000 0.207 169 K C 1.185 177.723 176.600 -0.104 0.000 1.030 169 K CA 1.487 57.725 56.287 -0.081 0.000 0.965 169 K CB -0.300 32.165 32.500 -0.059 0.000 0.877 169 K HN 0.526 nan 8.250 nan 0.000 0.460 170 D N -0.566 119.764 120.400 -0.116 0.000 2.369 170 D HA 0.025 4.665 4.640 0.000 0.000 0.211 170 D C -0.053 176.122 176.300 -0.207 0.000 1.077 170 D CA 0.111 54.031 54.000 -0.134 0.000 0.842 170 D CB 0.288 41.032 40.800 -0.094 0.000 0.947 170 D HN -0.051 nan 8.370 nan 0.000 0.509 171 S N -0.902 114.649 115.700 -0.248 0.000 3.521 171 S HA -0.213 4.257 4.470 0.000 0.000 0.328 171 S C 0.663 174.999 174.600 -0.441 0.000 1.165 171 S CA 1.036 59.021 58.200 -0.358 0.000 0.941 171 S CB -2.949 60.017 63.200 -0.389 0.000 0.951 171 S HN 0.811 nan 8.310 nan 0.000 0.539 172 T N -1.566 112.779 114.554 -0.348 0.000 2.849 172 T HA 0.728 5.078 4.350 0.000 0.000 0.276 172 T C -0.011 174.361 174.700 -0.546 0.000 0.971 172 T CA -0.648 61.260 62.100 -0.320 0.000 0.949 172 T CB 0.758 69.545 68.868 -0.136 0.000 1.093 172 T HN 0.217 nan 8.240 nan 0.000 0.545 173 Y N -0.929 119.124 120.300 -0.411 0.000 2.631 173 Y HA 0.663 5.213 4.550 0.000 0.000 0.328 173 Y C 0.498 176.108 175.900 -0.483 0.000 1.118 173 Y CA -0.941 56.849 58.100 -0.517 0.000 1.206 173 Y CB 2.249 40.254 38.460 -0.759 0.000 1.337 173 Y HN 0.735 nan 8.280 nan 0.000 0.515 174 S N 1.155 116.866 115.700 0.018 0.000 2.546 174 S HA 0.686 5.156 4.470 0.000 0.000 0.274 174 S C -1.770 173.032 174.600 0.336 0.000 1.121 174 S CA -0.733 57.612 58.200 0.242 0.000 0.887 174 S CB 1.985 65.288 63.200 0.172 0.000 1.094 174 S HN 0.542 nan 8.310 nan 0.000 0.474 175 L N 2.198 123.676 121.223 0.425 0.000 2.422 175 L HA 0.786 5.126 4.340 0.000 0.000 0.264 175 L C -0.752 176.246 176.870 0.213 0.000 0.984 175 L CA -0.248 54.771 54.840 0.298 0.000 0.819 175 L CB 2.097 44.345 42.059 0.315 0.000 1.330 175 L HN 0.787 nan 8.230 nan 0.000 0.410 176 S N 1.996 117.803 115.700 0.178 0.000 2.473 176 S HA 0.656 5.126 4.470 0.000 0.000 0.307 176 S C -0.818 173.894 174.600 0.187 0.000 1.094 176 S CA -0.518 57.792 58.200 0.183 0.000 1.070 176 S CB 1.800 65.097 63.200 0.161 0.000 1.019 176 S HN 0.584 nan 8.310 nan 0.000 0.480 177 S N 2.388 118.232 115.700 0.240 0.000 2.449 177 S HA 0.649 5.119 4.470 0.000 0.000 0.310 177 S C -0.854 174.048 174.600 0.503 0.000 1.096 177 S CA -0.453 57.952 58.200 0.340 0.000 1.095 177 S CB 0.869 64.240 63.200 0.285 0.000 1.007 177 S HN 0.815 nan 8.310 nan 0.000 0.474 178 T N 5.690 120.457 114.554 0.355 0.000 2.912 178 T HA 0.333 4.683 4.350 0.000 0.000 0.326 178 T C -0.617 174.085 174.700 0.004 0.000 1.080 178 T CA -0.383 61.827 62.100 0.184 0.000 1.000 178 T CB 0.514 69.444 68.868 0.103 0.000 1.008 178 T HN 0.495 nan 8.240 nan 0.000 0.473 179 L N 4.009 125.045 121.223 -0.311 0.000 2.331 179 L HA 0.531 4.871 4.340 0.000 0.000 0.278 179 L C -0.026 176.651 176.870 -0.322 0.000 1.106 179 L CA 0.642 55.125 54.840 -0.595 0.000 0.824 179 L CB 0.693 41.881 42.059 -1.452 0.000 1.142 179 L HN 0.546 nan 8.230 nan 0.000 0.443 180 T N 6.505 120.939 114.554 -0.199 0.000 2.881 180 T HA 0.755 5.105 4.350 0.000 0.000 0.290 180 T C -0.828 173.829 174.700 -0.073 0.000 1.000 180 T CA -0.468 61.559 62.100 -0.122 0.000 0.978 180 T CB 1.169 69.991 68.868 -0.076 0.000 0.997 180 T HN 0.534 nan 8.240 nan 0.000 0.443 181 L N -0.094 121.101 121.223 -0.047 0.000 2.600 181 L HA 0.846 5.186 4.340 0.000 0.000 0.257 181 L C 0.290 177.173 176.870 0.021 0.000 1.048 181 L CA -1.456 53.392 54.840 0.013 0.000 0.869 181 L CB 1.406 43.511 42.059 0.077 0.000 1.482 181 L HN 0.611 nan 8.230 nan 0.000 0.408 182 S N -0.672 115.056 115.700 0.047 0.000 2.589 182 S HA 0.174 4.644 4.470 0.000 0.000 0.265 182 S C 0.850 175.497 174.600 0.078 0.000 1.342 182 S CA -0.002 58.225 58.200 0.045 0.000 1.005 182 S CB 0.961 64.188 63.200 0.045 0.000 0.909 182 S HN 0.870 nan 8.310 nan 0.000 0.555 183 K N 0.895 121.332 120.400 0.061 0.000 2.009 183 K HA -0.168 4.152 4.320 0.000 0.000 0.210 183 K C 2.370 179.049 176.600 0.132 0.000 1.049 183 K CA 1.475 57.819 56.287 0.096 0.000 0.929 183 K CB -1.011 31.525 32.500 0.059 0.000 0.714 183 K HN 0.802 nan 8.250 nan 0.000 0.440 184 A N 1.569 124.441 122.820 0.086 0.000 1.948 184 A HA -0.232 4.088 4.320 0.000 0.000 0.220 184 A C 1.842 179.476 177.584 0.082 0.000 1.177 184 A CA 2.114 54.191 52.037 0.067 0.000 0.636 184 A CB -0.539 18.487 19.000 0.043 0.000 0.815 184 A HN 0.409 nan 8.150 nan 0.000 0.449 185 D N -2.133 118.342 120.400 0.124 0.000 2.123 185 D HA -0.115 4.525 4.640 0.000 0.000 0.200 185 D C 1.699 178.169 176.300 0.283 0.000 0.976 185 D CA 1.266 55.373 54.000 0.179 0.000 0.831 185 D CB -0.261 40.651 40.800 0.188 0.000 0.974 185 D HN 0.549 nan 8.370 nan 0.000 0.469 186 Y N 2.419 122.816 120.300 0.162 0.000 2.165 186 Y HA -0.176 4.374 4.550 0.000 0.000 0.286 186 Y C 1.997 178.028 175.900 0.217 0.000 1.155 186 Y CA 1.525 59.755 58.100 0.218 0.000 1.164 186 Y CB -0.000 38.506 38.460 0.077 0.000 0.978 186 Y HN -0.031 nan 8.280 nan 0.000 0.513 187 E N -0.182 120.059 120.200 0.067 0.000 2.347 187 E HA -0.145 4.205 4.350 0.000 0.000 0.196 187 E C 1.860 178.396 176.600 -0.107 0.000 1.008 187 E CA 0.613 56.985 56.400 -0.046 0.000 0.852 187 E CB -0.145 29.566 29.700 0.018 0.000 0.783 187 E HN 0.509 nan 8.360 nan 0.000 0.505 188 K N 0.600 120.900 120.400 -0.167 0.000 2.217 188 K HA -0.037 4.283 4.320 0.000 0.000 0.202 188 K C 0.332 176.596 176.600 -0.560 0.000 1.051 188 K CA 0.833 56.874 56.287 -0.410 0.000 0.952 188 K CB 0.080 32.224 32.500 -0.594 0.000 0.736 188 K HN 0.304 nan 8.250 nan 0.000 0.453 189 H N -1.503 117.525 119.070 -0.071 0.000 2.797 189 H HA 0.286 4.842 4.556 0.000 0.000 0.362 189 H C 0.695 175.935 175.328 -0.147 0.000 1.183 189 H CA -0.868 55.092 56.048 -0.148 0.000 1.197 189 H CB 1.493 31.096 29.762 -0.266 0.000 1.835 189 H HN -0.313 nan 8.280 nan 0.000 0.567 190 K N 0.324 120.688 120.400 -0.061 0.000 2.354 190 K HA 0.206 4.526 4.320 0.000 0.000 0.210 190 K C -0.074 176.481 176.600 -0.075 0.000 1.184 190 K CA 0.312 56.580 56.287 -0.032 0.000 0.880 190 K CB 0.725 33.208 32.500 -0.027 0.000 1.328 190 K HN 0.226 nan 8.250 nan 0.000 0.466 191 V N 3.327 123.112 119.914 -0.214 0.000 2.432 191 V HA 0.161 4.281 4.120 0.000 0.000 0.271 191 V C -0.910 174.905 176.094 -0.465 0.000 1.046 191 V CA -0.364 61.792 62.300 -0.240 0.000 0.945 191 V CB 0.031 31.757 31.823 -0.162 0.000 0.992 191 V HN 0.108 nan 8.190 nan 0.000 0.471 192 Y N 3.205 123.256 120.300 -0.415 0.000 2.328 192 Y HA 0.731 5.281 4.550 0.000 0.000 0.336 192 Y C 0.321 176.067 175.900 -0.257 0.000 0.960 192 Y CA -0.404 57.471 58.100 -0.376 0.000 1.134 192 Y CB 1.964 40.059 38.460 -0.608 0.000 1.166 192 Y HN 0.718 nan 8.280 nan 0.000 0.464 193 A N 1.955 124.838 122.820 0.105 0.000 2.475 193 A HA 0.706 5.026 4.320 0.000 0.000 0.301 193 A C -1.464 176.174 177.584 0.091 0.000 1.059 193 A CA -0.769 51.313 52.037 0.074 0.000 0.710 193 A CB 1.103 20.090 19.000 -0.020 0.000 1.288 193 A HN 0.871 nan 8.150 nan 0.000 0.408 194 c N 1.787 120.318 118.600 -0.115 0.000 2.322 194 c HA 0.745 5.315 4.570 0.000 0.000 0.324 194 c C -0.400 173.496 174.090 -0.324 0.000 1.249 194 c CA -0.324 55.722 56.329 -0.471 0.000 1.453 194 c CB -0.186 41.878 42.510 -0.743 0.000 2.145 194 c HN 0.937 nan 8.230 nan 0.000 0.466 195 E N 4.059 124.076 120.200 -0.305 0.000 2.134 195 E HA 0.612 4.962 4.350 0.000 0.000 0.278 195 E C -1.040 175.430 176.600 -0.218 0.000 0.959 195 E CA -0.379 55.897 56.400 -0.206 0.000 0.783 195 E CB 1.491 31.107 29.700 -0.141 0.000 1.095 195 E HN 0.709 nan 8.360 nan 0.000 0.399 196 V N 3.942 123.743 119.914 -0.188 0.000 2.417 196 V HA 0.339 4.459 4.120 0.000 0.000 0.291 196 V C -0.203 175.818 176.094 -0.121 0.000 1.024 196 V CA -0.745 61.447 62.300 -0.180 0.000 0.861 196 V CB 1.788 33.483 31.823 -0.213 0.000 0.985 196 V HN 0.713 nan 8.190 nan 0.000 0.436 197 T N 4.119 118.614 114.554 -0.099 0.000 2.758 197 T HA 0.654 5.004 4.350 0.000 0.000 0.285 197 T C -0.713 173.981 174.700 -0.011 0.000 0.981 197 T CA -0.381 61.685 62.100 -0.057 0.000 0.965 197 T CB 0.871 69.703 68.868 -0.059 0.000 0.927 197 T HN 0.876 nan 8.240 nan 0.000 0.448 198 H N 0.579 119.582 119.070 -0.112 0.000 3.037 198 H HA 0.334 4.890 4.556 0.000 0.000 0.355 198 H C 0.798 176.092 175.328 -0.056 0.000 1.263 198 H CA -0.615 55.371 56.048 -0.103 0.000 1.129 198 H CB 1.807 31.479 29.762 -0.150 0.000 1.861 198 H HN 0.501 nan 8.280 nan 0.000 0.546 199 Q N 1.769 121.124 119.800 -0.740 0.000 2.084 199 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 199 Q C 1.382 177.315 176.000 -0.111 0.000 0.978 199 Q CA 1.626 57.199 55.803 -0.384 0.000 0.844 199 Q CB -0.233 28.252 28.738 -0.421 0.000 0.898 199 Q HN 0.875 nan 8.270 nan 0.000 0.426 200 G N -0.252 108.607 108.800 0.098 0.000 2.956 200 G HA2 0.102 4.062 3.960 0.000 0.000 0.207 200 G HA3 0.102 4.062 3.960 0.000 0.000 0.207 200 G C -0.125 174.864 174.900 0.149 0.000 1.162 200 G CA -0.073 45.147 45.100 0.201 0.000 0.796 200 G HN 0.060 nan 8.290 nan 0.000 0.527 201 L N 1.265 122.561 121.223 0.121 0.000 2.294 201 L HA 0.322 4.662 4.340 0.000 0.000 0.283 201 L C 1.562 178.440 176.870 0.013 0.000 1.015 201 L CA -0.462 54.409 54.840 0.052 0.000 0.831 201 L CB 1.575 43.660 42.059 0.043 0.000 1.217 201 L HN 0.103 nan 8.230 nan 0.000 0.420 202 S N 1.127 116.830 115.700 0.004 0.000 2.423 202 S HA 0.041 4.511 4.470 0.000 0.000 0.231 202 S C 0.869 175.460 174.600 -0.015 0.000 1.014 202 S CA 0.701 58.897 58.200 -0.007 0.000 0.965 202 S CB 0.075 63.273 63.200 -0.004 0.000 0.785 202 S HN 0.509 nan 8.310 nan 0.000 0.495 203 S N 1.658 117.347 115.700 -0.018 0.000 2.547 203 S HA 0.622 5.092 4.470 0.000 0.000 0.281 203 S C -3.054 171.525 174.600 -0.035 0.000 1.118 203 S CA -1.568 56.616 58.200 -0.027 0.000 0.947 203 S CB 1.319 64.503 63.200 -0.027 0.000 1.053 203 S HN 0.102 nan 8.310 nan 0.000 0.482 204 P HA 0.052 nan 4.420 nan 0.000 0.258 204 P C -1.093 176.167 177.300 -0.067 0.000 1.187 204 P CA 0.012 63.078 63.100 -0.057 0.000 0.767 204 P CB 0.251 31.916 31.700 -0.058 0.000 0.770 205 V N 5.071 124.935 119.914 -0.083 0.000 2.407 205 V HA 0.214 4.334 4.120 0.000 0.000 0.278 205 V C 0.432 176.458 176.094 -0.114 0.000 1.037 205 V CA 0.096 62.339 62.300 -0.095 0.000 0.900 205 V CB 1.463 33.223 31.823 -0.105 0.000 0.983 205 V HN 0.494 nan 8.190 nan 0.000 0.459 206 T N 5.592 120.087 114.554 -0.099 0.000 2.794 206 T HA 0.485 4.835 4.350 0.000 0.000 0.280 206 T C -0.351 174.293 174.700 -0.094 0.000 0.987 206 T CA -0.671 61.369 62.100 -0.100 0.000 0.993 206 T CB 1.232 70.054 68.868 -0.076 0.000 0.939 206 T HN 0.437 nan 8.240 nan 0.000 0.449 207 K N 2.495 122.835 120.400 -0.099 0.000 2.307 207 K HA 0.597 4.917 4.320 0.000 0.000 0.263 207 K C -0.586 176.017 176.600 0.005 0.000 0.973 207 K CA -0.454 55.796 56.287 -0.062 0.000 0.846 207 K CB 1.098 33.538 32.500 -0.099 0.000 1.100 207 K HN 0.742 nan 8.250 nan 0.000 0.438 208 S N 2.117 117.839 115.700 0.037 0.000 2.548 208 S HA 0.771 5.241 4.470 0.000 0.000 0.286 208 S C -0.843 173.842 174.600 0.142 0.000 1.098 208 S CA -1.022 57.206 58.200 0.045 0.000 0.930 208 S CB 0.723 63.911 63.200 -0.020 0.000 1.070 208 S HN 0.407 nan 8.310 nan 0.000 0.480 209 F N -0.365 119.662 119.950 0.128 0.000 2.546 209 F HA 0.596 5.123 4.527 0.000 0.000 0.320 209 F C -0.383 175.502 175.800 0.142 0.000 1.076 209 F CA -1.126 56.945 58.000 0.118 0.000 0.928 209 F CB 1.290 40.362 39.000 0.121 0.000 1.189 209 F HN 0.661 nan 8.300 nan 0.000 0.465 210 N N 3.975 122.833 118.700 0.264 0.000 2.437 210 N HA 0.115 4.855 4.740 0.000 0.000 0.243 210 N C 0.032 175.731 175.510 0.315 0.000 1.041 210 N CA -0.481 52.679 53.050 0.184 0.000 0.940 210 N CB 0.620 39.176 38.487 0.115 0.000 1.133 210 N HN 0.709 nan 8.380 nan 0.000 0.506 211 R N 0.000 120.704 120.500 0.339 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.309 56.100 0.348 0.000 0.921 211 R CB 0.000 30.487 30.300 0.312 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535