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 2qad_1_G DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPST LSASVGDRVT ITcRASQSIS NWLAWYQQKP GRAPKLLMYK DATA SEQUENCE ASSLKSGVPS RFSGSGSGTE FTLTISSLQS DDFATYYcQQ HDSSPYTFGQ DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK LYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 1 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 2 I N 2.076 122.636 120.570 -0.016 0.000 2.377 2 I HA 0.249 4.418 4.170 -0.001 0.000 0.293 2 I C 0.133 176.253 176.117 0.005 0.000 0.987 2 I CA -0.756 60.542 61.300 -0.004 0.000 1.185 2 I CB 1.699 39.693 38.000 -0.011 0.000 1.341 2 I HN 0.075 nan 8.210 nan 0.000 0.455 3 Q N 6.324 126.134 119.800 0.017 0.000 2.290 3 Q HA 0.511 4.851 4.340 -0.001 0.000 0.259 3 Q C -0.675 175.347 176.000 0.036 0.000 0.941 3 Q CA -0.678 55.142 55.803 0.029 0.000 0.912 3 Q CB 2.469 31.226 28.738 0.032 0.000 1.244 3 Q HN 0.465 nan 8.270 nan 0.000 0.441 4 M N 1.442 121.069 119.600 0.045 0.000 2.423 4 M HA 0.521 5.001 4.480 -0.001 0.000 0.335 4 M C -0.232 176.115 176.300 0.078 0.000 1.177 4 M CA -0.389 54.943 55.300 0.053 0.000 1.038 4 M CB 1.436 34.065 32.600 0.049 0.000 1.641 4 M HN 0.334 nan 8.290 nan 0.000 0.455 5 T N 2.113 116.720 114.554 0.089 0.000 3.237 5 T HA 0.423 4.772 4.350 -0.001 0.000 0.319 5 T C -0.510 174.266 174.700 0.127 0.000 1.037 5 T CA -0.763 61.398 62.100 0.101 0.000 1.048 5 T CB 2.017 70.937 68.868 0.086 0.000 1.081 5 T HN 0.526 nan 8.240 nan 0.000 0.455 6 Q N 1.110 120.994 119.800 0.140 0.000 2.194 6 Q HA 0.841 5.180 4.340 -0.001 0.000 0.245 6 Q C -0.452 175.628 176.000 0.134 0.000 0.993 6 Q CA -1.022 54.883 55.803 0.171 0.000 0.930 6 Q CB 1.945 30.801 28.738 0.197 0.000 1.238 6 Q HN 0.585 nan 8.270 nan 0.000 0.486 7 S N 0.249 116.029 115.700 0.134 0.000 2.563 7 S HA 0.512 4.982 4.470 -0.001 0.000 0.279 7 S C -2.830 171.817 174.600 0.078 0.000 1.155 7 S CA -1.074 57.184 58.200 0.096 0.000 0.928 7 S CB 1.302 64.554 63.200 0.086 0.000 1.107 7 S HN 0.285 nan 8.310 nan 0.000 0.462 8 P HA 0.435 nan 4.420 nan 0.000 0.284 8 P C 0.598 177.940 177.300 0.070 0.000 1.292 8 P CA -0.571 62.567 63.100 0.064 0.000 0.800 8 P CB 0.808 32.541 31.700 0.054 0.000 1.188 9 S N -1.075 114.663 115.700 0.064 0.000 2.335 9 S HA -0.019 4.450 4.470 -0.001 0.000 0.216 9 S C 0.626 175.262 174.600 0.060 0.000 1.032 9 S CA 1.394 59.631 58.200 0.061 0.000 1.000 9 S CB -0.761 62.471 63.200 0.053 0.000 0.928 9 S HN 0.572 nan 8.310 nan 0.000 0.434 10 T N 2.168 116.755 114.554 0.056 0.000 2.909 10 T HA 0.597 4.946 4.350 -0.001 0.000 0.286 10 T C -1.026 173.719 174.700 0.075 0.000 1.002 10 T CA -0.332 61.805 62.100 0.062 0.000 1.074 10 T CB 1.551 70.446 68.868 0.045 0.000 0.984 10 T HN 0.230 nan 8.240 nan 0.000 0.495 11 L N 2.659 123.941 121.223 0.099 0.000 2.492 11 L HA 0.387 4.726 4.340 -0.001 0.000 0.258 11 L C -0.205 176.751 176.870 0.144 0.000 1.028 11 L CA -0.175 54.728 54.840 0.106 0.000 0.900 11 L CB 1.245 43.362 42.059 0.098 0.000 1.191 11 L HN 0.569 nan 8.230 nan 0.000 0.459 12 S N 3.894 119.680 115.700 0.144 0.000 3.517 12 S HA 0.604 5.074 4.470 -0.001 0.000 0.284 12 S C 0.464 175.168 174.600 0.174 0.000 1.260 12 S CA 0.009 58.327 58.200 0.196 0.000 0.975 12 S CB -0.230 63.096 63.200 0.210 0.000 1.540 12 S HN 0.707 nan 8.310 nan 0.000 0.506 13 A N 2.601 125.534 122.820 0.189 0.000 2.312 13 A HA 0.756 5.075 4.320 -0.001 0.000 0.328 13 A C 0.592 178.290 177.584 0.190 0.000 1.158 13 A CA -0.613 51.519 52.037 0.157 0.000 0.821 13 A CB 0.797 19.872 19.000 0.124 0.000 1.170 13 A HN 0.534 nan 8.150 nan 0.000 0.490 14 S N -0.624 115.153 115.700 0.129 0.000 2.646 14 S HA 0.512 4.982 4.470 -0.001 0.000 0.273 14 S C 0.083 174.775 174.600 0.154 0.000 1.168 14 S CA -0.471 57.802 58.200 0.121 0.000 1.013 14 S CB 0.843 64.082 63.200 0.064 0.000 1.098 14 S HN 0.610 nan 8.310 nan 0.000 0.544 15 V N 0.831 120.823 119.914 0.130 0.000 2.439 15 V HA 0.612 4.731 4.120 -0.001 0.000 0.282 15 V C 1.242 177.362 176.094 0.043 0.000 1.039 15 V CA 0.358 62.737 62.300 0.131 0.000 0.913 15 V CB 0.162 32.074 31.823 0.149 0.000 0.983 15 V HN 1.205 nan 8.190 nan 0.000 0.460 16 G N 3.867 112.667 108.800 0.001 0.000 2.253 16 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.251 16 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.251 16 G C 0.042 174.917 174.900 -0.040 0.000 0.998 16 G CA 0.220 45.302 45.100 -0.029 0.000 0.621 16 G HN 0.689 nan 8.290 nan 0.000 0.524 17 D N 0.610 120.995 120.400 -0.025 0.000 2.425 17 D HA 0.397 5.036 4.640 -0.001 0.000 0.247 17 D C 0.922 177.189 176.300 -0.055 0.000 1.147 17 D CA -0.171 53.812 54.000 -0.028 0.000 0.879 17 D CB 0.473 41.271 40.800 -0.005 0.000 1.179 17 D HN 0.408 nan 8.370 nan 0.000 0.456 18 R N 2.460 122.926 120.500 -0.056 0.000 2.370 18 R HA 0.303 4.643 4.340 -0.001 0.000 0.309 18 R C -1.173 175.085 176.300 -0.069 0.000 1.059 18 R CA -0.227 55.829 56.100 -0.073 0.000 0.981 18 R CB 0.167 30.429 30.300 -0.064 0.000 0.972 18 R HN 0.178 nan 8.270 nan 0.000 0.437 19 V N 3.053 122.911 119.914 -0.093 0.000 2.823 19 V HA 0.465 4.584 4.120 -0.001 0.000 0.312 19 V C -0.220 175.801 176.094 -0.121 0.000 1.072 19 V CA -0.908 61.338 62.300 -0.090 0.000 0.937 19 V CB 2.157 33.926 31.823 -0.090 0.000 1.013 19 V HN 0.934 nan 8.190 nan 0.000 0.430 20 T N 1.076 115.567 114.554 -0.105 0.000 2.848 20 T HA 0.818 5.168 4.350 -0.001 0.000 0.285 20 T C -0.879 173.748 174.700 -0.122 0.000 0.995 20 T CA -0.506 61.517 62.100 -0.127 0.000 0.970 20 T CB 1.348 70.166 68.868 -0.083 0.000 0.976 20 T HN 0.432 nan 8.240 nan 0.000 0.441 21 I N 2.987 123.440 120.570 -0.196 0.000 2.562 21 I HA 0.577 4.746 4.170 -0.001 0.000 0.301 21 I C 0.741 176.844 176.117 -0.023 0.000 1.003 21 I CA -0.980 60.235 61.300 -0.141 0.000 1.127 21 I CB 2.317 40.150 38.000 -0.278 0.000 1.304 21 I HN 0.919 nan 8.210 nan 0.000 0.446 22 T N 0.896 115.525 114.554 0.126 0.000 2.949 22 T HA 0.677 5.027 4.350 -0.001 0.000 0.287 22 T C -0.803 174.121 174.700 0.373 0.000 1.034 22 T CA -0.804 61.440 62.100 0.240 0.000 1.018 22 T CB 1.951 70.911 68.868 0.153 0.000 1.135 22 T HN 0.766 nan 8.240 nan 0.000 0.532 23 c N 2.281 121.104 118.600 0.373 0.000 2.947 23 c HA 0.689 5.258 4.570 -0.001 0.000 0.401 23 c C -1.013 173.232 174.090 0.259 0.000 1.019 23 c CA -0.691 55.806 56.329 0.281 0.000 1.230 23 c CB 0.325 42.948 42.510 0.188 0.000 1.644 23 c HN 1.285 nan 8.230 nan 0.000 0.523 24 R N 4.659 125.267 120.500 0.181 0.000 2.637 24 R HA 0.909 5.249 4.340 -0.001 0.000 0.291 24 R C -0.241 176.133 176.300 0.125 0.000 0.963 24 R CA -0.366 55.837 56.100 0.171 0.000 0.901 24 R CB 1.662 32.037 30.300 0.124 0.000 1.160 24 R HN 0.761 nan 8.270 nan 0.000 0.457 25 A N 0.993 123.894 122.820 0.134 0.000 2.298 25 A HA 0.364 4.683 4.320 -0.001 0.000 0.302 25 A C 0.638 178.262 177.584 0.066 0.000 1.177 25 A CA -0.456 51.634 52.037 0.088 0.000 0.912 25 A CB 1.372 20.433 19.000 0.102 0.000 1.331 25 A HN 0.813 nan 8.150 nan 0.000 0.504 26 S N -1.681 114.048 115.700 0.048 0.000 2.503 26 S HA 0.161 4.630 4.470 -0.001 0.000 0.215 26 S C 0.467 175.088 174.600 0.036 0.000 1.003 26 S CA 0.872 59.094 58.200 0.037 0.000 0.910 26 S CB -0.409 62.807 63.200 0.026 0.000 0.790 26 S HN 0.760 nan 8.310 nan 0.000 0.514 27 Q N -0.557 119.270 119.800 0.044 0.000 2.685 27 Q HA 0.451 4.791 4.340 -0.001 0.000 0.301 27 Q C -0.976 175.059 176.000 0.058 0.000 0.924 27 Q CA -0.871 54.957 55.803 0.042 0.000 0.755 27 Q CB 0.729 29.486 28.738 0.031 0.000 1.470 27 Q HN -0.028 nan 8.270 nan 0.000 0.434 28 S N 0.635 116.365 115.700 0.050 0.000 2.481 28 S HA 0.241 4.711 4.470 -0.001 0.000 0.282 28 S C 0.324 174.970 174.600 0.077 0.000 1.243 28 S CA -0.347 57.888 58.200 0.058 0.000 1.078 28 S CB -0.478 62.742 63.200 0.034 0.000 0.916 28 S HN 0.519 nan 8.310 nan 0.000 0.495 29 I N 3.283 123.918 120.570 0.107 0.000 3.856 29 I HA 0.478 4.647 4.170 -0.001 0.000 0.330 29 I C 0.486 176.665 176.117 0.104 0.000 1.546 29 I CA -0.276 61.100 61.300 0.127 0.000 1.132 29 I CB -0.164 37.897 38.000 0.101 0.000 1.157 29 I HN 0.675 nan 8.210 nan 0.000 0.440 30 S N 2.861 118.575 115.700 0.024 0.000 3.790 30 S HA -0.276 4.193 4.470 -0.001 0.000 0.628 30 S C 0.457 174.934 174.600 -0.204 0.000 2.348 30 S CA 1.499 59.596 58.200 -0.172 0.000 3.927 30 S CB -1.293 61.691 63.200 -0.361 0.000 0.236 30 S HN 0.950 nan 8.310 nan 0.000 0.953 31 N N 1.208 119.520 118.700 -0.647 0.000 2.535 31 N HA 0.263 5.003 4.740 -0.001 0.000 0.294 31 N C -1.251 173.949 175.510 -0.517 0.000 1.408 31 N CA -0.172 52.642 53.050 -0.394 0.000 0.927 31 N CB -0.553 37.716 38.487 -0.364 0.000 1.276 31 N HN 0.617 nan 8.380 nan 0.000 0.505 32 W N 1.312 122.540 121.300 -0.119 0.000 2.243 32 W HA 0.532 5.192 4.660 -0.001 0.000 0.331 32 W C -0.399 175.842 176.519 -0.463 0.000 0.895 32 W CA -0.900 56.163 57.345 -0.471 0.000 1.580 32 W CB 0.655 29.701 29.460 -0.691 0.000 1.568 32 W HN 0.020 nan 8.180 nan 0.000 0.372 33 L N 2.174 123.387 121.223 -0.017 0.000 2.341 33 L HA 0.962 5.301 4.340 -0.001 0.000 0.254 33 L C -0.903 175.943 176.870 -0.040 0.000 1.040 33 L CA -0.943 53.772 54.840 -0.208 0.000 0.837 33 L CB 2.039 43.658 42.059 -0.733 0.000 1.425 33 L HN 0.174 nan 8.230 nan 0.000 0.414 34 A N 1.126 123.778 122.820 -0.279 0.000 2.547 34 A HA 0.679 4.998 4.320 -0.001 0.000 0.297 34 A C -2.410 174.868 177.584 -0.511 0.000 1.056 34 A CA -0.381 51.479 52.037 -0.295 0.000 0.688 34 A CB 0.776 19.610 19.000 -0.277 0.000 1.282 34 A HN 0.614 nan 8.150 nan 0.000 0.400 35 W N 0.900 122.053 121.300 -0.246 0.000 2.529 35 W HA 0.663 5.323 4.660 -0.001 0.000 0.321 35 W C -1.051 175.327 176.519 -0.236 0.000 1.047 35 W CA -0.023 57.244 57.345 -0.130 0.000 1.216 35 W CB 1.474 30.901 29.460 -0.055 0.000 1.357 35 W HN 0.609 nan 8.180 nan 0.000 0.489 36 Y N 1.796 122.351 120.300 0.425 0.000 2.393 36 Y HA 0.311 4.860 4.550 -0.001 0.000 0.341 36 Y C 0.232 176.284 175.900 0.252 0.000 0.988 36 Y CA -1.222 57.053 58.100 0.292 0.000 1.078 36 Y CB 1.766 40.387 38.460 0.268 0.000 1.203 36 Y HN 0.304 nan 8.280 nan 0.000 0.453 37 Q N 3.152 123.092 119.800 0.234 0.000 2.245 37 Q HA 0.401 4.740 4.340 -0.001 0.000 0.256 37 Q C -1.361 174.627 176.000 -0.021 0.000 0.942 37 Q CA -0.824 54.921 55.803 -0.096 0.000 0.896 37 Q CB 1.658 30.325 28.738 -0.120 0.000 1.272 37 Q HN 0.809 nan 8.270 nan 0.000 0.442 38 Q N 3.581 123.313 119.800 -0.113 0.000 2.269 38 Q HA 0.294 4.633 4.340 -0.001 0.000 0.263 38 Q C -1.351 174.621 176.000 -0.047 0.000 0.983 38 Q CA -0.800 54.993 55.803 -0.017 0.000 0.777 38 Q CB 1.295 30.085 28.738 0.086 0.000 1.273 38 Q HN 0.459 nan 8.270 nan 0.000 0.440 39 K N 3.380 123.768 120.400 -0.021 0.000 2.168 39 K HA 0.378 4.697 4.320 -0.001 0.000 0.258 39 K C -2.446 174.162 176.600 0.013 0.000 1.010 39 K CA -1.846 54.442 56.287 0.002 0.000 0.929 39 K CB 0.345 32.858 32.500 0.021 0.000 0.998 39 K HN 0.516 nan 8.250 nan 0.000 0.479 40 P HA -0.081 nan 4.420 nan 0.000 0.260 40 P C 0.265 177.574 177.300 0.014 0.000 1.172 40 P CA 0.899 64.013 63.100 0.024 0.000 0.760 40 P CB 0.114 31.833 31.700 0.031 0.000 0.773 41 G N 2.061 110.865 108.800 0.007 0.000 2.323 41 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.292 41 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.292 41 G C 0.088 174.984 174.900 -0.006 0.000 1.040 41 G CA 0.198 45.297 45.100 -0.002 0.000 0.942 41 G HN 0.733 nan 8.290 nan 0.000 0.506 42 R N -0.974 119.520 120.500 -0.009 0.000 2.710 42 R HA 0.679 5.019 4.340 -0.001 0.000 0.270 42 R C 0.155 176.441 176.300 -0.024 0.000 1.021 42 R CA -0.268 55.825 56.100 -0.011 0.000 0.889 42 R CB 1.045 31.345 30.300 0.000 0.000 1.243 42 R HN 0.840 nan 8.270 nan 0.000 0.464 43 A N 3.436 126.239 122.820 -0.029 0.000 2.440 43 A HA 0.397 4.716 4.320 -0.001 0.000 0.251 43 A C -2.189 175.374 177.584 -0.036 0.000 1.089 43 A CA -1.031 50.977 52.037 -0.049 0.000 0.779 43 A CB -0.114 18.859 19.000 -0.046 0.000 1.022 43 A HN 0.415 nan 8.150 nan 0.000 0.492 44 P HA 0.232 nan 4.420 nan 0.000 0.269 44 P C -0.745 176.576 177.300 0.036 0.000 1.209 44 P CA 0.152 63.237 63.100 -0.025 0.000 0.776 44 P CB 0.457 32.063 31.700 -0.156 0.000 0.876 45 K N 1.936 122.422 120.400 0.143 0.000 2.427 45 K HA 0.579 4.898 4.320 -0.001 0.000 0.252 45 K C -1.175 175.600 176.600 0.292 0.000 0.931 45 K CA -1.206 55.187 56.287 0.177 0.000 0.793 45 K CB 1.416 33.972 32.500 0.093 0.000 1.211 45 K HN 0.157 nan 8.250 nan 0.000 0.426 46 L N 3.987 125.382 121.223 0.286 0.000 2.380 46 L HA 0.205 4.544 4.340 -0.001 0.000 0.273 46 L C -0.178 176.714 176.870 0.036 0.000 1.138 46 L CA 0.105 55.016 54.840 0.119 0.000 0.832 46 L CB 0.498 42.607 42.059 0.084 0.000 1.124 46 L HN 0.943 nan 8.230 nan 0.000 0.454 47 L N 3.476 124.684 121.223 -0.025 0.000 2.541 47 L HA 0.409 4.749 4.340 -0.001 0.000 0.187 47 L C 0.215 177.116 176.870 0.052 0.000 1.098 47 L CA -0.070 54.757 54.840 -0.022 0.000 0.846 47 L CB -0.186 41.764 42.059 -0.180 0.000 1.151 47 L HN 0.540 nan 8.230 nan 0.000 0.492 48 M N 0.719 120.354 119.600 0.059 0.000 2.181 48 M HA 0.415 4.894 4.480 -0.001 0.000 0.323 48 M C -1.199 175.167 176.300 0.110 0.000 1.004 48 M CA -0.792 54.571 55.300 0.104 0.000 0.941 48 M CB 1.171 33.893 32.600 0.204 0.000 1.579 48 M HN 0.130 nan 8.290 nan 0.000 0.427 49 Y N 1.437 121.728 120.300 -0.015 0.000 2.630 49 Y HA 0.630 5.179 4.550 -0.001 0.000 0.337 49 Y C 0.270 176.222 175.900 0.087 0.000 1.051 49 Y CA -1.811 56.262 58.100 -0.044 0.000 1.121 49 Y CB 0.976 39.353 38.460 -0.138 0.000 1.299 49 Y HN 0.806 nan 8.280 nan 0.000 0.498 50 K N 0.925 121.504 120.400 0.299 0.000 3.129 50 K HA -0.286 4.033 4.320 -0.001 0.000 0.273 50 K C 0.701 177.374 176.600 0.121 0.000 1.123 50 K CA 0.917 57.392 56.287 0.313 0.000 0.800 50 K CB -1.535 31.041 32.500 0.128 0.000 1.238 50 K HN 1.925 nan 8.250 nan 0.000 0.492 51 A N -2.289 120.615 122.820 0.140 0.000 3.870 51 A HA -0.357 3.962 4.320 -0.001 0.000 0.246 51 A C 1.131 178.825 177.584 0.183 0.000 0.669 51 A CA 3.031 55.150 52.037 0.135 0.000 1.221 51 A CB -2.159 16.956 19.000 0.191 0.000 1.199 51 A HN 1.499 nan 8.150 nan 0.000 0.685 52 S N -2.653 113.089 115.700 0.070 0.000 2.648 52 S HA 0.491 4.960 4.470 -0.001 0.000 0.270 52 S C 0.281 174.850 174.600 -0.052 0.000 1.034 52 S CA 1.264 59.492 58.200 0.047 0.000 1.376 52 S CB -0.421 62.804 63.200 0.042 0.000 1.227 52 S HN 1.840 nan 8.310 nan 0.000 0.676 53 S N 2.129 117.721 115.700 -0.180 0.000 2.505 53 S HA 0.586 5.055 4.470 -0.001 0.000 0.276 53 S C -0.138 174.241 174.600 -0.370 0.000 1.274 53 S CA -0.557 57.445 58.200 -0.329 0.000 1.053 53 S CB 0.214 63.080 63.200 -0.556 0.000 0.919 53 S HN 0.466 nan 8.310 nan 0.000 0.490 54 L N 4.646 125.771 121.223 -0.164 0.000 2.466 54 L HA 0.545 4.884 4.340 -0.001 0.000 0.257 54 L C 0.112 177.023 176.870 0.068 0.000 1.189 54 L CA 0.240 55.063 54.840 -0.028 0.000 0.813 54 L CB 0.737 42.816 42.059 0.032 0.000 1.118 54 L HN 0.701 nan 8.230 nan 0.000 0.471 55 K N 0.578 121.098 120.400 0.200 0.000 2.221 55 K HA 0.413 4.733 4.320 -0.001 0.000 0.243 55 K C -0.682 176.012 176.600 0.157 0.000 0.968 55 K CA -0.602 55.862 56.287 0.295 0.000 0.846 55 K CB 1.733 34.422 32.500 0.315 0.000 1.141 55 K HN 0.579 nan 8.250 nan 0.000 0.434 56 S N 1.374 117.151 115.700 0.128 0.000 2.544 56 S HA 0.279 4.748 4.470 -0.001 0.000 0.290 56 S C 0.626 175.270 174.600 0.074 0.000 1.276 56 S CA 1.305 59.556 58.200 0.085 0.000 1.075 56 S CB -0.491 62.748 63.200 0.065 0.000 0.849 56 S HN 0.923 nan 8.310 nan 0.000 0.494 57 G N 2.953 111.795 108.800 0.070 0.000 2.142 57 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.225 57 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.225 57 G C -0.227 174.725 174.900 0.087 0.000 1.015 57 G CA -0.015 45.125 45.100 0.068 0.000 0.716 57 G HN 1.017 nan 8.290 nan 0.000 0.508 58 V N 0.780 120.757 119.914 0.104 0.000 2.540 58 V HA 0.551 4.670 4.120 -0.001 0.000 0.302 58 V C -1.380 174.814 176.094 0.167 0.000 1.035 58 V CA -1.660 60.727 62.300 0.144 0.000 0.873 58 V CB 1.876 33.782 31.823 0.138 0.000 0.992 58 V HN 0.178 nan 8.190 nan 0.000 0.428 59 P HA 0.042 nan 4.420 nan 0.000 0.270 59 P C 0.758 178.128 177.300 0.117 0.000 1.216 59 P CA 0.122 63.309 63.100 0.145 0.000 0.788 59 P CB 0.436 32.213 31.700 0.129 0.000 0.883 60 S N 0.693 116.401 115.700 0.013 0.000 2.503 60 S HA -0.047 4.423 4.470 -0.001 0.000 0.217 60 S C 1.417 175.977 174.600 -0.067 0.000 0.999 60 S CA -0.145 58.053 58.200 -0.003 0.000 0.914 60 S CB -0.432 62.760 63.200 -0.014 0.000 0.782 60 S HN 0.515 nan 8.310 nan 0.000 0.520 61 R N 0.084 120.469 120.500 -0.192 0.000 2.237 61 R HA 0.122 4.462 4.340 -0.001 0.000 0.219 61 R C -0.508 175.596 176.300 -0.327 0.000 1.080 61 R CA 0.368 56.287 56.100 -0.301 0.000 0.995 61 R CB -0.652 29.388 30.300 -0.434 0.000 0.875 61 R HN 0.356 nan 8.270 nan 0.000 0.462 62 F N 1.809 121.718 119.950 -0.068 0.000 2.420 62 F HA 0.276 4.802 4.527 -0.001 0.000 0.352 62 F C 0.084 175.830 175.800 -0.091 0.000 1.108 62 F CA -0.419 57.523 58.000 -0.097 0.000 1.162 62 F CB 1.662 40.621 39.000 -0.069 0.000 1.118 62 F HN -0.117 nan 8.300 nan 0.000 0.510 63 S N 1.832 117.572 115.700 0.067 0.000 2.707 63 S HA 0.624 5.093 4.470 -0.001 0.000 0.303 63 S C 0.021 174.602 174.600 -0.032 0.000 1.132 63 S CA -0.954 57.249 58.200 0.006 0.000 1.046 63 S CB 1.482 64.666 63.200 -0.027 0.000 1.004 63 S HN 0.876 nan 8.310 nan 0.000 0.483 64 G N 1.681 110.485 108.800 0.006 0.000 2.348 64 G HA2 0.621 4.580 3.960 -0.001 0.000 0.312 64 G HA3 0.621 4.580 3.960 -0.001 0.000 0.312 64 G C -0.589 174.357 174.900 0.078 0.000 1.126 64 G CA -0.368 44.763 45.100 0.051 0.000 0.865 64 G HN 0.597 nan 8.290 nan 0.000 0.474 65 S N -0.896 114.874 115.700 0.115 0.000 2.651 65 S HA 0.942 5.411 4.470 -0.001 0.000 0.279 65 S C 0.186 174.854 174.600 0.112 0.000 1.148 65 S CA 0.223 58.470 58.200 0.079 0.000 0.837 65 S CB 1.827 65.037 63.200 0.016 0.000 1.138 65 S HN 2.147 nan 8.310 nan 0.000 0.478 66 G N 0.620 109.410 108.800 -0.016 0.000 2.661 66 G HA2 0.323 4.282 3.960 -0.001 0.000 0.685 66 G HA3 0.323 4.282 3.960 -0.001 0.000 0.685 66 G C -0.600 174.057 174.900 -0.405 0.000 1.298 66 G CA -0.083 44.889 45.100 -0.214 0.000 0.855 66 G HN 1.326 nan 8.290 nan 0.000 0.560 67 S N -1.396 113.822 115.700 -0.804 0.000 2.611 67 S HA 0.804 5.274 4.470 -0.001 0.000 0.270 67 S C 1.088 175.291 174.600 -0.661 0.000 1.131 67 S CA 1.321 59.093 58.200 -0.714 0.000 0.826 67 S CB 0.865 63.907 63.200 -0.262 0.000 1.095 67 S HN 3.086 nan 8.310 nan 0.000 0.461 68 G N 1.917 110.550 108.800 -0.277 0.000 4.886 68 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.305 68 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.305 68 G C 0.902 175.812 174.900 0.015 0.000 1.483 68 G CA 1.376 46.411 45.100 -0.109 0.000 1.029 68 G HN 1.407 nan 8.290 nan 0.000 0.746 69 T N 0.896 115.397 114.554 -0.089 0.000 3.125 69 T HA 0.322 4.671 4.350 -0.001 0.000 0.252 69 T C 0.266 175.016 174.700 0.083 0.000 0.981 69 T CA 0.664 62.811 62.100 0.080 0.000 1.069 69 T CB 0.455 69.345 68.868 0.037 0.000 1.091 69 T HN 0.408 nan 8.240 nan 0.000 0.460 70 E N 1.319 121.427 120.200 -0.153 0.000 2.259 70 E HA 0.583 4.932 4.350 -0.001 0.000 0.281 70 E C -1.227 175.172 176.600 -0.336 0.000 1.027 70 E CA -0.140 56.207 56.400 -0.089 0.000 0.838 70 E CB 0.773 30.427 29.700 -0.076 0.000 1.066 70 E HN 0.311 nan 8.360 nan 0.000 0.401 71 F N -0.063 119.950 119.950 0.104 0.000 2.629 71 F HA 0.472 4.998 4.527 -0.001 0.000 0.316 71 F C 0.440 176.374 175.800 0.223 0.000 1.081 71 F CA -0.811 57.289 58.000 0.167 0.000 0.954 71 F CB 2.373 41.500 39.000 0.210 0.000 1.337 71 F HN 0.145 nan 8.300 nan 0.000 0.474 72 T N 1.751 116.545 114.554 0.401 0.000 2.956 72 T HA 0.609 4.958 4.350 -0.001 0.000 0.312 72 T C -2.224 172.453 174.700 -0.037 0.000 1.151 72 T CA -0.484 61.713 62.100 0.161 0.000 1.024 72 T CB 1.263 70.159 68.868 0.046 0.000 1.140 72 T HN 0.541 nan 8.240 nan 0.000 0.473 73 L N 4.697 125.681 121.223 -0.400 0.000 2.318 73 L HA 0.674 5.014 4.340 -0.001 0.000 0.277 73 L C -0.198 176.432 176.870 -0.401 0.000 1.008 73 L CA 0.114 54.539 54.840 -0.691 0.000 0.846 73 L CB 1.430 42.572 42.059 -1.528 0.000 1.220 73 L HN 0.788 nan 8.230 nan 0.000 0.423 74 T N 5.468 119.878 114.554 -0.241 0.000 2.895 74 T HA 0.713 5.062 4.350 -0.001 0.000 0.283 74 T C -0.558 174.059 174.700 -0.138 0.000 1.014 74 T CA -0.193 61.808 62.100 -0.165 0.000 1.037 74 T CB 1.344 70.147 68.868 -0.108 0.000 1.006 74 T HN 0.298 nan 8.240 nan 0.000 0.468 75 I N 1.734 122.212 120.570 -0.153 0.000 2.468 75 I HA 0.312 4.482 4.170 -0.001 0.000 0.285 75 I C 1.093 177.103 176.117 -0.179 0.000 1.039 75 I CA -0.298 60.888 61.300 -0.190 0.000 1.074 75 I CB 1.800 39.661 38.000 -0.231 0.000 1.228 75 I HN 0.564 nan 8.210 nan 0.000 0.436 76 S N 2.241 117.833 115.700 -0.179 0.000 2.436 76 S HA -0.097 4.372 4.470 -0.001 0.000 0.215 76 S C 0.968 175.485 174.600 -0.139 0.000 1.047 76 S CA 1.132 59.249 58.200 -0.139 0.000 1.086 76 S CB -0.117 63.007 63.200 -0.127 0.000 1.072 76 S HN 0.695 nan 8.310 nan 0.000 0.411 77 S N 0.262 115.866 115.700 -0.161 0.000 2.690 77 S HA 0.636 5.105 4.470 -0.001 0.000 0.291 77 S C -1.166 173.324 174.600 -0.183 0.000 1.138 77 S CA -0.686 57.430 58.200 -0.140 0.000 1.013 77 S CB 0.994 64.126 63.200 -0.113 0.000 1.053 77 S HN 0.224 nan 8.310 nan 0.000 0.539 78 L N 3.306 124.442 121.223 -0.144 0.000 2.376 78 L HA 0.521 4.860 4.340 -0.001 0.000 0.275 78 L C -0.388 176.414 176.870 -0.114 0.000 0.987 78 L CA 0.018 54.751 54.840 -0.178 0.000 0.828 78 L CB 1.486 43.435 42.059 -0.184 0.000 1.249 78 L HN 0.803 nan 8.230 nan 0.000 0.409 79 Q N 0.982 120.708 119.800 -0.123 0.000 2.199 79 Q HA 0.385 4.724 4.340 -0.001 0.000 0.205 79 Q C 0.701 176.755 176.000 0.089 0.000 1.001 79 Q CA 0.038 55.833 55.803 -0.014 0.000 1.019 79 Q CB 1.309 30.038 28.738 -0.015 0.000 1.132 79 Q HN 0.721 nan 8.270 nan 0.000 0.530 80 S N -1.269 114.558 115.700 0.211 0.000 2.650 80 S HA -0.023 4.446 4.470 -0.001 0.000 0.219 80 S C 0.323 175.134 174.600 0.351 0.000 0.960 80 S CA 0.458 58.906 58.200 0.414 0.000 0.925 80 S CB 0.153 63.481 63.200 0.215 0.000 0.775 80 S HN 0.538 nan 8.310 nan 0.000 0.525 81 D N 1.172 121.685 120.400 0.188 0.000 2.559 81 D HA 0.224 4.864 4.640 -0.001 0.000 0.234 81 D C -0.432 175.951 176.300 0.138 0.000 1.226 81 D CA -0.064 54.030 54.000 0.157 0.000 0.830 81 D CB 0.128 40.993 40.800 0.107 0.000 1.028 81 D HN 0.240 nan 8.370 nan 0.000 0.492 82 D N -0.317 120.119 120.400 0.061 0.000 2.620 82 D HA 0.051 4.691 4.640 -0.001 0.000 0.260 82 D C -0.194 176.077 176.300 -0.049 0.000 1.367 82 D CA -0.235 53.795 54.000 0.050 0.000 0.805 82 D CB -0.146 40.640 40.800 -0.024 0.000 1.096 82 D HN 0.151 nan 8.370 nan 0.000 0.488 83 F N 1.811 121.852 119.950 0.152 0.000 2.640 83 F HA 0.491 5.017 4.527 -0.001 0.000 0.331 83 F C 0.958 176.809 175.800 0.086 0.000 1.200 83 F CA -0.433 57.646 58.000 0.132 0.000 1.278 83 F CB 0.372 39.424 39.000 0.086 0.000 1.571 83 F HN -0.117 nan 8.300 nan 0.000 0.576 84 A N -0.224 122.682 122.820 0.142 0.000 2.578 84 A HA 0.857 5.176 4.320 -0.001 0.000 0.255 84 A C -0.042 177.424 177.584 -0.198 0.000 1.251 84 A CA -0.584 51.416 52.037 -0.063 0.000 0.882 84 A CB 0.531 19.410 19.000 -0.202 0.000 1.416 84 A HN 0.142 nan 8.150 nan 0.000 0.462 85 T N 0.102 114.461 114.554 -0.325 0.000 2.902 85 T HA 0.616 4.965 4.350 -0.001 0.000 0.283 85 T C -1.528 172.814 174.700 -0.597 0.000 1.009 85 T CA 0.346 62.257 62.100 -0.314 0.000 1.051 85 T CB 0.479 69.227 68.868 -0.200 0.000 0.999 85 T HN 0.335 nan 8.240 nan 0.000 0.474 86 Y N 0.675 120.858 120.300 -0.196 0.000 2.425 86 Y HA 0.565 5.114 4.550 -0.001 0.000 0.344 86 Y C -0.856 174.986 175.900 -0.096 0.000 0.969 86 Y CA -1.069 57.017 58.100 -0.024 0.000 1.052 86 Y CB 1.461 39.966 38.460 0.076 0.000 1.215 86 Y HN 0.570 nan 8.280 nan 0.000 0.451 87 Y N 1.074 121.675 120.300 0.502 0.000 2.446 87 Y HA 0.547 5.097 4.550 -0.001 0.000 0.345 87 Y C -0.340 175.742 175.900 0.304 0.000 0.984 87 Y CA -1.584 56.754 58.100 0.396 0.000 1.058 87 Y CB 1.594 40.248 38.460 0.323 0.000 1.220 87 Y HN 0.687 nan 8.280 nan 0.000 0.455 88 c N 1.765 120.460 118.600 0.158 0.000 2.255 88 c HA 0.590 5.160 4.570 -0.001 0.000 0.326 88 c C -0.208 173.816 174.090 -0.110 0.000 1.258 88 c CA -0.959 55.129 56.329 -0.401 0.000 1.676 88 c CB -0.057 41.944 42.510 -0.849 0.000 2.314 88 c HN 0.844 nan 8.230 nan 0.000 0.509 89 Q N 2.484 122.227 119.800 -0.095 0.000 2.214 89 Q HA 0.496 4.835 4.340 -0.001 0.000 0.251 89 Q C -0.795 175.076 176.000 -0.215 0.000 0.936 89 Q CA -0.115 55.573 55.803 -0.191 0.000 0.894 89 Q CB 1.396 30.089 28.738 -0.074 0.000 1.252 89 Q HN 0.900 nan 8.270 nan 0.000 0.448 90 Q N 1.910 121.592 119.800 -0.196 0.000 2.508 90 Q HA 0.197 4.536 4.340 -0.001 0.000 0.247 90 Q C -0.638 175.360 176.000 -0.003 0.000 1.047 90 Q CA -0.566 55.165 55.803 -0.120 0.000 0.783 90 Q CB 0.513 29.175 28.738 -0.126 0.000 1.172 90 Q HN 0.616 nan 8.270 nan 0.000 0.515 91 H N 0.867 119.910 119.070 -0.046 0.000 2.989 91 H HA 0.160 4.715 4.556 -0.001 0.000 0.284 91 H C -0.745 174.581 175.328 -0.003 0.000 1.440 91 H CA 0.129 56.136 56.048 -0.067 0.000 1.209 91 H CB 0.117 29.778 29.762 -0.167 0.000 1.453 91 H HN 0.723 nan 8.280 nan 0.000 0.550 92 D N 1.185 121.547 120.400 -0.064 0.000 2.297 92 D HA 0.014 4.654 4.640 -0.001 0.000 0.233 92 D C -0.054 176.241 176.300 -0.007 0.000 1.056 92 D CA 0.585 54.536 54.000 -0.081 0.000 0.938 92 D CB 0.613 41.450 40.800 0.062 0.000 1.048 92 D HN 0.290 nan 8.370 nan 0.000 0.442 93 S N -0.933 114.789 115.700 0.038 0.000 2.570 93 S HA 0.493 4.962 4.470 -0.001 0.000 0.286 93 S C -0.832 173.624 174.600 -0.240 0.000 1.099 93 S CA -0.834 57.349 58.200 -0.029 0.000 0.913 93 S CB 1.754 64.920 63.200 -0.057 0.000 1.085 93 S HN 0.418 nan 8.310 nan 0.000 0.480 94 S N 2.398 117.794 115.700 -0.507 0.000 2.579 94 S HA 0.404 4.873 4.470 -0.001 0.000 0.275 94 S C -2.433 171.921 174.600 -0.410 0.000 1.345 94 S CA -0.851 56.825 58.200 -0.873 0.000 1.031 94 S CB -0.553 62.231 63.200 -0.693 0.000 0.892 94 S HN 0.553 nan 8.310 nan 0.000 0.529 95 P HA 0.224 nan 4.420 nan 0.000 0.280 95 P C -1.249 175.812 177.300 -0.399 0.000 1.244 95 P CA -0.424 62.427 63.100 -0.415 0.000 0.784 95 P CB 0.075 31.662 31.700 -0.187 0.000 0.913 96 Y N 0.512 120.761 120.300 -0.085 0.000 2.537 96 Y HA 0.179 4.729 4.550 -0.000 0.000 0.339 96 Y C 1.378 177.140 175.900 -0.230 0.000 1.066 96 Y CA 0.074 58.069 58.100 -0.175 0.000 1.357 96 Y CB -0.215 38.120 38.460 -0.209 0.000 1.175 96 Y HN 0.210 nan 8.280 nan 0.000 0.525 97 T N 4.404 118.889 114.554 -0.116 0.000 2.907 97 T HA 0.542 4.891 4.350 -0.001 0.000 0.284 97 T C -0.343 174.210 174.700 -0.246 0.000 1.004 97 T CA -0.521 61.525 62.100 -0.090 0.000 1.063 97 T CB 0.684 69.536 68.868 -0.028 0.000 0.992 97 T HN 0.278 nan 8.240 nan 0.000 0.483 98 F N 0.007 119.976 119.950 0.032 0.000 2.611 98 F HA 0.675 5.201 4.527 -0.002 0.000 0.374 98 F C 1.256 177.104 175.800 0.080 0.000 1.110 98 F CA -0.747 57.278 58.000 0.041 0.000 1.090 98 F CB 0.774 39.758 39.000 -0.027 0.000 1.388 98 F HN 0.682 nan 8.300 nan 0.000 0.501 99 G N -0.376 108.672 108.800 0.414 0.000 2.547 99 G HA2 0.301 4.260 3.960 -0.001 0.000 0.291 99 G HA3 0.301 4.260 3.960 -0.001 0.000 0.291 99 G C 0.129 175.262 174.900 0.388 0.000 1.211 99 G CA -0.420 44.881 45.100 0.335 0.000 0.950 99 G HN 0.471 nan 8.290 nan 0.000 0.504 100 Q N -0.156 119.808 119.800 0.273 0.000 2.020 100 Q HA 0.183 4.522 4.340 -0.001 0.000 0.198 100 Q C 1.219 177.386 176.000 0.278 0.000 0.974 100 Q CA 1.327 57.270 55.803 0.233 0.000 0.829 100 Q CB -0.453 28.376 28.738 0.152 0.000 0.894 100 Q HN 1.300 nan 8.270 nan 0.000 0.433 101 G N 0.073 108.949 108.800 0.126 0.000 2.764 101 G HA2 0.021 3.981 3.960 -0.001 0.000 0.678 101 G HA3 0.021 3.981 3.960 -0.001 0.000 0.678 101 G C -1.023 173.834 174.900 -0.072 0.000 1.341 101 G CA -0.529 44.456 45.100 -0.191 0.000 0.836 101 G HN 0.026 nan 8.290 nan 0.000 0.632 102 T N 2.504 116.997 114.554 -0.101 0.000 2.890 102 T HA 0.467 4.816 4.350 -0.001 0.000 0.295 102 T C 0.021 174.757 174.700 0.060 0.000 0.993 102 T CA -0.700 61.419 62.100 0.033 0.000 0.979 102 T CB 1.427 70.355 68.868 0.100 0.000 0.967 102 T HN 0.567 nan 8.240 nan 0.000 0.441 103 K N 2.857 123.298 120.400 0.068 0.000 2.284 103 K HA 0.337 4.656 4.320 -0.001 0.000 0.287 103 K C -0.335 176.363 176.600 0.163 0.000 1.081 103 K CA -0.465 55.882 56.287 0.099 0.000 0.910 103 K CB 1.062 33.612 32.500 0.084 0.000 1.088 103 K HN 0.475 nan 8.250 nan 0.000 0.478 104 L N 5.421 126.778 121.223 0.224 0.000 2.312 104 L HA 0.098 4.437 4.340 -0.001 0.000 0.287 104 L C 0.343 177.444 176.870 0.385 0.000 1.091 104 L CA 0.012 55.017 54.840 0.275 0.000 0.846 104 L CB 0.020 42.259 42.059 0.301 0.000 1.219 104 L HN 0.706 nan 8.230 nan 0.000 0.439 105 E N 5.222 125.631 120.200 0.347 0.000 2.405 105 E HA 0.578 4.927 4.350 -0.001 0.000 0.249 105 E C -0.795 176.009 176.600 0.341 0.000 1.028 105 E CA -0.986 55.612 56.400 0.330 0.000 0.897 105 E CB 1.648 31.511 29.700 0.272 0.000 1.262 105 E HN 0.456 nan 8.360 nan 0.000 0.442 106 I N -0.117 120.509 120.570 0.093 0.000 2.707 106 I HA 0.395 4.565 4.170 -0.001 0.000 0.309 106 I C 0.061 176.214 176.117 0.059 0.000 1.001 106 I CA -1.107 60.193 61.300 -0.000 0.000 1.129 106 I CB 1.551 39.343 38.000 -0.346 0.000 1.308 106 I HN 0.446 nan 8.210 nan 0.000 0.466 107 K N 4.084 124.490 120.400 0.010 0.000 2.259 107 K HA 0.687 5.007 4.320 -0.001 0.000 0.252 107 K C -0.949 175.497 176.600 -0.257 0.000 0.936 107 K CA -0.619 55.633 56.287 -0.058 0.000 0.810 107 K CB 2.102 34.656 32.500 0.089 0.000 1.143 107 K HN 0.794 nan 8.250 nan 0.000 0.427 108 R N -0.500 119.698 120.500 -0.504 0.000 2.909 108 R HA 0.352 4.691 4.340 -0.001 0.000 0.262 108 R C -0.964 175.167 176.300 -0.281 0.000 1.095 108 R CA -0.964 54.912 56.100 -0.373 0.000 0.965 108 R CB 0.027 30.073 30.300 -0.424 0.000 1.300 108 R HN 0.584 nan 8.270 nan 0.000 0.442 109 T N -0.770 113.689 114.554 -0.159 0.000 2.932 109 T HA 0.156 4.505 4.350 -0.001 0.000 0.312 109 T C 0.666 175.375 174.700 0.015 0.000 1.071 109 T CA -0.713 61.359 62.100 -0.047 0.000 1.128 109 T CB 0.628 69.483 68.868 -0.023 0.000 0.984 109 T HN 0.318 nan 8.240 nan 0.000 0.549 110 V N 2.991 122.981 119.914 0.126 0.000 2.382 110 V HA 0.333 4.453 4.120 -0.001 0.000 0.250 110 V C 1.277 177.510 176.094 0.232 0.000 1.069 110 V CA -0.373 62.081 62.300 0.257 0.000 1.130 110 V CB -1.822 30.121 31.823 0.200 0.000 1.165 110 V HN 1.168 nan 8.190 nan 0.000 0.483 111 A N 4.707 127.688 122.820 0.269 0.000 2.477 111 A HA 0.612 4.931 4.320 -0.001 0.000 0.246 111 A C 0.874 178.633 177.584 0.292 0.000 1.078 111 A CA 0.189 52.361 52.037 0.225 0.000 0.770 111 A CB 0.310 19.423 19.000 0.188 0.000 1.011 111 A HN 1.212 nan 8.150 nan 0.000 0.494 112 A N 5.344 128.293 122.820 0.214 0.000 2.396 112 A HA 0.548 4.867 4.320 -0.001 0.000 0.279 112 A C -1.985 175.731 177.584 0.219 0.000 1.165 112 A CA -1.358 50.805 52.037 0.210 0.000 0.824 112 A CB -0.505 18.579 19.000 0.140 0.000 1.100 112 A HN 0.688 nan 8.150 nan 0.000 0.516 113 P HA 0.064 nan 4.420 nan 0.000 0.266 113 P C -0.399 176.964 177.300 0.104 0.000 1.195 113 P CA 0.253 63.426 63.100 0.121 0.000 0.768 113 P CB 0.647 32.242 31.700 -0.176 0.000 0.838 114 S N 1.623 117.403 115.700 0.134 0.000 2.438 114 S HA 0.285 4.754 4.470 -0.001 0.000 0.316 114 S C 0.119 174.806 174.600 0.145 0.000 1.084 114 S CA -0.688 57.594 58.200 0.137 0.000 1.107 114 S CB 0.653 63.940 63.200 0.146 0.000 0.981 114 S HN 0.175 nan 8.310 nan 0.000 0.466 115 V N 5.102 125.096 119.914 0.133 0.000 2.432 115 V HA 0.492 4.612 4.120 -0.001 0.000 0.271 115 V C -0.490 175.741 176.094 0.229 0.000 1.046 115 V CA -0.137 62.245 62.300 0.138 0.000 0.945 115 V CB 0.015 31.880 31.823 0.070 0.000 0.992 115 V HN 0.795 nan 8.190 nan 0.000 0.471 116 F N 5.030 125.018 119.950 0.063 0.000 2.619 116 F HA 0.699 5.225 4.527 -0.001 0.000 0.308 116 F C -0.854 174.993 175.800 0.078 0.000 1.097 116 F CA -0.672 57.351 58.000 0.038 0.000 0.953 116 F CB 1.725 40.740 39.000 0.026 0.000 1.287 116 F HN 0.390 nan 8.300 nan 0.000 0.446 117 I N 4.360 124.746 120.570 -0.307 0.000 2.608 117 I HA 0.484 4.653 4.170 -0.001 0.000 0.295 117 I C -1.666 174.394 176.117 -0.096 0.000 1.049 117 I CA -0.647 60.649 61.300 -0.007 0.000 1.063 117 I CB 1.495 39.525 38.000 0.051 0.000 1.248 117 I HN 0.482 nan 8.210 nan 0.000 0.424 118 F N 7.688 127.737 119.950 0.164 0.000 2.411 118 F HA 0.457 4.983 4.527 -0.001 0.000 0.352 118 F C -1.902 173.901 175.800 0.005 0.000 1.123 118 F CA -1.961 56.108 58.000 0.115 0.000 1.044 118 F CB 1.302 40.384 39.000 0.137 0.000 1.135 118 F HN 0.234 nan 8.300 nan 0.000 0.461 119 P HA 0.101 nan 4.420 nan 0.000 0.269 119 P C -2.511 174.700 177.300 -0.149 0.000 1.252 119 P CA -1.051 61.873 63.100 -0.294 0.000 0.780 119 P CB -0.011 31.539 31.700 -0.251 0.000 0.829 120 P HA 0.042 nan 4.420 nan 0.000 0.271 120 P C 0.304 177.521 177.300 -0.138 0.000 1.216 120 P CA 0.095 63.122 63.100 -0.121 0.000 0.771 120 P CB 0.614 32.233 31.700 -0.134 0.000 0.864 121 S N 1.244 116.893 115.700 -0.084 0.000 2.681 121 S HA 0.191 4.660 4.470 -0.001 0.000 0.270 121 S C 0.714 175.265 174.600 -0.082 0.000 1.209 121 S CA -0.466 57.690 58.200 -0.073 0.000 0.988 121 S CB 0.756 63.932 63.200 -0.040 0.000 1.006 121 S HN 0.334 nan 8.310 nan 0.000 0.558 122 D N 0.155 120.518 120.400 -0.062 0.000 2.323 122 D HA 0.048 4.688 4.640 -0.001 0.000 0.209 122 D C 1.393 177.667 176.300 -0.043 0.000 0.973 122 D CA 0.610 54.576 54.000 -0.057 0.000 0.874 122 D CB -0.108 40.669 40.800 -0.037 0.000 0.930 122 D HN 0.698 nan 8.370 nan 0.000 0.521 123 E N 0.125 120.303 120.200 -0.035 0.000 2.478 123 E HA -0.106 4.244 4.350 -0.001 0.000 0.198 123 E C 1.563 178.144 176.600 -0.032 0.000 1.046 123 E CA 0.355 56.738 56.400 -0.027 0.000 0.870 123 E CB 0.225 29.912 29.700 -0.021 0.000 0.818 123 E HN 0.324 nan 8.360 nan 0.000 0.527 124 Q N -0.258 119.515 119.800 -0.045 0.000 2.394 124 Q HA 0.094 4.433 4.340 -0.001 0.000 0.218 124 Q C 1.934 177.899 176.000 -0.058 0.000 0.907 124 Q CA 0.129 55.904 55.803 -0.048 0.000 0.919 124 Q CB 0.546 29.252 28.738 -0.054 0.000 1.051 124 Q HN 0.223 nan 8.270 nan 0.000 0.538 125 L N -0.162 121.014 121.223 -0.079 0.000 2.298 125 L HA 0.103 4.443 4.340 -0.001 0.000 0.209 125 L C 0.659 177.499 176.870 -0.050 0.000 1.084 125 L CA 0.558 55.342 54.840 -0.094 0.000 0.816 125 L CB 0.061 42.016 42.059 -0.173 0.000 0.967 125 L HN -0.137 nan 8.230 nan 0.000 0.460 126 K N 0.879 121.256 120.400 -0.038 0.000 2.758 126 K HA 0.151 4.470 4.320 -0.001 0.000 0.250 126 K C 0.470 177.062 176.600 -0.013 0.000 1.268 126 K CA 0.266 56.543 56.287 -0.017 0.000 1.228 126 K CB 0.211 32.704 32.500 -0.013 0.000 1.715 126 K HN 0.288 nan 8.250 nan 0.000 0.334 127 S N -2.580 113.112 115.700 -0.012 0.000 2.302 127 S HA 0.134 4.603 4.470 -0.001 0.000 0.258 127 S C 1.046 175.643 174.600 -0.006 0.000 0.957 127 S CA 0.052 58.246 58.200 -0.009 0.000 1.330 127 S CB 0.595 63.787 63.200 -0.014 0.000 0.982 127 S HN 0.423 nan 8.310 nan 0.000 0.459 128 G N 1.567 110.364 108.800 -0.006 0.000 3.958 128 G HA2 0.410 4.369 3.960 -0.001 0.000 0.127 128 G HA3 0.410 4.369 3.960 -0.001 0.000 0.127 128 G C 0.135 175.038 174.900 0.005 0.000 1.260 128 G CA 0.743 45.843 45.100 0.000 0.000 1.105 128 G HN 1.092 nan 8.290 nan 0.000 0.431 129 T N -1.475 113.078 114.554 -0.002 0.000 2.633 129 T HA 0.802 5.151 4.350 -0.001 0.000 0.262 129 T C -0.318 174.371 174.700 -0.017 0.000 0.920 129 T CA 0.159 62.263 62.100 0.007 0.000 1.062 129 T CB 1.594 70.471 68.868 0.015 0.000 1.390 129 T HN 1.415 nan 8.240 nan 0.000 0.549 130 A N 0.210 123.027 122.820 -0.004 0.000 2.356 130 A HA 0.816 5.135 4.320 -0.001 0.000 0.323 130 A C -0.204 177.381 177.584 0.003 0.000 1.119 130 A CA -0.731 51.281 52.037 -0.042 0.000 0.790 130 A CB 1.558 20.526 19.000 -0.053 0.000 1.273 130 A HN 0.961 nan 8.150 nan 0.000 0.452 131 S N 0.235 115.931 115.700 -0.007 0.000 2.513 131 S HA 0.727 5.197 4.470 -0.001 0.000 0.299 131 S C -1.025 173.645 174.600 0.116 0.000 1.087 131 S CA -0.281 57.942 58.200 0.039 0.000 1.012 131 S CB 1.085 64.290 63.200 0.008 0.000 1.044 131 S HN 1.768 nan 8.310 nan 0.000 0.485 132 V N 2.068 122.094 119.914 0.187 0.000 2.668 132 V HA 0.758 4.877 4.120 -0.001 0.000 0.304 132 V C -1.032 175.247 176.094 0.307 0.000 1.071 132 V CA -0.825 61.670 62.300 0.325 0.000 0.894 132 V CB 1.234 33.337 31.823 0.466 0.000 1.008 132 V HN 0.597 nan 8.190 nan 0.000 0.425 133 V N 3.161 123.275 119.914 0.334 0.000 2.349 133 V HA 0.321 4.440 4.120 -0.001 0.000 0.284 133 V C 0.097 176.418 176.094 0.379 0.000 1.014 133 V CA -0.301 62.181 62.300 0.304 0.000 0.826 133 V CB 1.404 33.370 31.823 0.238 0.000 1.009 133 V HN 1.102 nan 8.190 nan 0.000 0.431 134 c N 7.550 126.349 118.600 0.332 0.000 2.203 134 c HA 0.555 5.124 4.570 -0.001 0.000 0.413 134 c C 0.188 174.439 174.090 0.269 0.000 1.054 134 c CA -0.643 55.865 56.329 0.298 0.000 1.496 134 c CB -1.314 41.380 42.510 0.307 0.000 1.573 134 c HN 0.804 nan 8.230 nan 0.000 0.498 135 L N 4.910 126.344 121.223 0.351 0.000 2.410 135 L HA 0.512 4.851 4.340 -0.001 0.000 0.273 135 L C -0.733 176.300 176.870 0.271 0.000 1.152 135 L CA 0.619 55.649 54.840 0.317 0.000 0.855 135 L CB 0.484 42.801 42.059 0.430 0.000 1.129 135 L HN 0.399 nan 8.230 nan 0.000 0.463 136 L N 5.397 126.750 121.223 0.217 0.000 2.305 136 L HA 0.488 4.827 4.340 -0.001 0.000 0.284 136 L C -0.351 176.701 176.870 0.303 0.000 1.013 136 L CA -0.047 54.916 54.840 0.206 0.000 0.819 136 L CB 1.169 43.258 42.059 0.050 0.000 1.227 136 L HN 0.681 nan 8.230 nan 0.000 0.417 137 N N 3.613 122.469 118.700 0.260 0.000 2.417 137 N HA 0.367 5.106 4.740 -0.001 0.000 0.274 137 N C -1.152 174.494 175.510 0.226 0.000 0.987 137 N CA -0.327 52.847 53.050 0.207 0.000 0.912 137 N CB 0.569 39.116 38.487 0.100 0.000 1.177 137 N HN 0.425 nan 8.380 nan 0.000 0.490 138 N N 2.051 120.853 118.700 0.171 0.000 2.441 138 N HA -0.206 4.533 4.740 -0.001 0.000 0.292 138 N C -1.349 174.291 175.510 0.217 0.000 1.378 138 N CA 1.097 54.197 53.050 0.084 0.000 0.651 138 N CB -1.265 37.249 38.487 0.046 0.000 0.926 138 N HN 0.555 nan 8.380 nan 0.000 0.517 139 F N -0.310 119.711 119.950 0.118 0.000 2.869 139 F HA 0.860 5.386 4.527 -0.001 0.000 0.325 139 F C -1.133 174.838 175.800 0.285 0.000 1.184 139 F CA -1.194 56.898 58.000 0.153 0.000 0.951 139 F CB 1.406 40.449 39.000 0.071 0.000 1.421 139 F HN 0.163 nan 8.300 nan 0.000 0.501 140 Y N 0.915 121.457 120.300 0.404 0.000 2.527 140 Y HA 0.454 5.003 4.550 -0.001 0.000 0.328 140 Y C -3.042 173.139 175.900 0.468 0.000 1.216 140 Y CA -1.544 56.751 58.100 0.326 0.000 1.152 140 Y CB 2.052 40.593 38.460 0.134 0.000 1.342 140 Y HN 0.581 nan 8.280 nan 0.000 0.465 141 P HA 0.194 nan 4.420 nan 0.000 0.289 141 P C 0.103 177.333 177.300 -0.117 0.000 1.299 141 P CA -0.094 62.539 63.100 -0.778 0.000 0.766 141 P CB 1.100 32.483 31.700 -0.529 0.000 1.226 142 R N -0.114 120.276 120.500 -0.184 0.000 2.096 142 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 142 R C 0.572 176.826 176.300 -0.077 0.000 1.127 142 R CA 1.201 57.121 56.100 -0.301 0.000 0.968 142 R CB -0.452 29.509 30.300 -0.564 0.000 0.861 142 R HN 0.371 nan 8.270 nan 0.000 0.440 143 E N 0.556 120.730 120.200 -0.044 0.000 1.985 143 E HA 0.143 4.492 4.350 -0.001 0.000 0.268 143 E C -1.607 175.029 176.600 0.060 0.000 1.219 143 E CA 0.268 56.673 56.400 0.007 0.000 0.942 143 E CB 0.867 30.578 29.700 0.019 0.000 1.045 143 E HN 0.363 nan 8.360 nan 0.000 0.413 144 A N 5.402 128.215 122.820 -0.011 0.000 2.872 144 A HA 0.221 4.541 4.320 -0.001 0.000 0.305 144 A C -0.416 177.114 177.584 -0.091 0.000 1.171 144 A CA -0.795 51.181 52.037 -0.102 0.000 0.782 144 A CB 0.264 18.979 19.000 -0.475 0.000 1.329 144 A HN 0.431 nan 8.150 nan 0.000 0.432 145 K N 1.639 122.027 120.400 -0.020 0.000 2.416 145 K HA 0.393 4.712 4.320 -0.001 0.000 0.283 145 K C -0.444 176.146 176.600 -0.017 0.000 1.037 145 K CA 0.129 56.408 56.287 -0.014 0.000 0.995 145 K CB 0.477 32.982 32.500 0.008 0.000 0.938 145 K HN 0.375 nan 8.250 nan 0.000 0.475 146 V N 4.108 124.015 119.914 -0.012 0.000 2.472 146 V HA 0.201 4.320 4.120 -0.001 0.000 0.290 146 V C -0.142 175.989 176.094 0.063 0.000 1.037 146 V CA -0.642 61.669 62.300 0.018 0.000 0.908 146 V CB 1.438 33.273 31.823 0.021 0.000 0.985 146 V HN 0.782 nan 8.190 nan 0.000 0.454 147 Q N 2.331 122.190 119.800 0.097 0.000 2.351 147 Q HA 0.531 4.870 4.340 -0.001 0.000 0.273 147 Q C -1.947 174.206 176.000 0.255 0.000 1.077 147 Q CA -0.464 55.419 55.803 0.133 0.000 0.843 147 Q CB 2.044 30.828 28.738 0.076 0.000 1.367 147 Q HN 0.661 nan 8.270 nan 0.000 0.449 148 W N 2.328 123.619 121.300 -0.014 0.000 2.683 148 W HA 0.531 5.191 4.660 -0.001 0.000 0.329 148 W C -1.009 175.500 176.519 -0.016 0.000 1.037 148 W CA -0.502 56.836 57.345 -0.012 0.000 1.232 148 W CB 1.740 31.197 29.460 -0.005 0.000 1.390 148 W HN 0.519 nan 8.180 nan 0.000 0.465 149 K N 4.576 124.854 120.400 -0.204 0.000 2.687 149 K HA 0.393 4.713 4.320 -0.001 0.000 0.197 149 K C -1.159 175.259 176.600 -0.304 0.000 1.049 149 K CA -0.509 55.671 56.287 -0.178 0.000 1.030 149 K CB 1.437 33.856 32.500 -0.135 0.000 1.261 149 K HN 0.114 nan 8.250 nan 0.000 0.565 150 V N 2.087 121.835 119.914 -0.277 0.000 2.439 150 V HA 0.071 4.190 4.120 -0.001 0.000 0.282 150 V C 0.623 176.560 176.094 -0.262 0.000 1.039 150 V CA 0.026 62.154 62.300 -0.285 0.000 0.913 150 V CB 1.288 33.000 31.823 -0.184 0.000 0.983 150 V HN 0.828 nan 8.190 nan 0.000 0.460 151 D N 4.107 124.302 120.400 -0.343 0.000 2.945 151 D HA -0.231 4.408 4.640 -0.001 0.000 0.225 151 D C 1.066 177.265 176.300 -0.168 0.000 1.158 151 D CA 1.297 55.136 54.000 -0.267 0.000 0.805 151 D CB -0.812 39.837 40.800 -0.253 0.000 1.098 151 D HN 0.817 nan 8.370 nan 0.000 0.426 152 N N -2.383 116.215 118.700 -0.170 0.000 2.805 152 N HA -0.253 4.487 4.740 -0.001 0.000 0.216 152 N C 0.367 175.827 175.510 -0.083 0.000 0.930 152 N CA 1.757 54.738 53.050 -0.116 0.000 1.376 152 N CB -1.672 36.760 38.487 -0.092 0.000 0.939 152 N HN 0.682 nan 8.380 nan 0.000 0.583 153 A N 2.186 124.959 122.820 -0.078 0.000 2.515 153 A HA 0.373 4.692 4.320 -0.001 0.000 0.263 153 A C 0.764 178.329 177.584 -0.031 0.000 1.096 153 A CA -0.058 51.952 52.037 -0.046 0.000 0.769 153 A CB -0.187 18.789 19.000 -0.040 0.000 1.040 153 A HN 0.300 nan 8.150 nan 0.000 0.505 154 L N 2.752 123.969 121.223 -0.011 0.000 2.578 154 L HA -0.036 4.303 4.340 -0.001 0.000 0.279 154 L C 0.875 177.771 176.870 0.043 0.000 1.227 154 L CA 0.045 54.894 54.840 0.014 0.000 0.900 154 L CB 0.080 42.149 42.059 0.016 0.000 1.144 154 L HN 0.652 nan 8.230 nan 0.000 0.496 155 Q N 2.027 121.881 119.800 0.091 0.000 2.304 155 Q HA 0.221 4.560 4.340 -0.001 0.000 0.260 155 Q C -0.325 175.731 176.000 0.093 0.000 0.965 155 Q CA 0.240 56.126 55.803 0.137 0.000 0.898 155 Q CB 1.561 30.479 28.738 0.301 0.000 1.196 155 Q HN 0.607 nan 8.270 nan 0.000 0.402 156 S N 1.448 117.187 115.700 0.065 0.000 2.472 156 S HA 0.518 4.987 4.470 -0.001 0.000 0.191 156 S C 0.311 174.925 174.600 0.024 0.000 1.244 156 S CA 0.049 58.272 58.200 0.039 0.000 1.227 156 S CB 0.866 64.084 63.200 0.030 0.000 1.381 156 S HN 0.821 nan 8.310 nan 0.000 0.394 157 G N 2.007 110.816 108.800 0.015 0.000 4.166 157 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.115 157 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.115 157 G C -0.742 174.135 174.900 -0.039 0.000 1.297 157 G CA -0.584 44.513 45.100 -0.005 0.000 1.045 157 G HN 0.359 nan 8.290 nan 0.000 0.346 158 N N 1.977 120.651 118.700 -0.044 0.000 3.254 158 N HA 0.448 5.187 4.740 -0.001 0.000 0.308 158 N C -0.718 174.649 175.510 -0.239 0.000 1.281 158 N CA 0.467 53.458 53.050 -0.098 0.000 1.212 158 N CB 0.907 39.363 38.487 -0.053 0.000 1.478 158 N HN 0.217 nan 8.380 nan 0.000 0.548 159 S N 0.502 116.054 115.700 -0.246 0.000 2.672 159 S HA 0.345 4.814 4.470 -0.001 0.000 0.291 159 S C -0.978 173.476 174.600 -0.243 0.000 1.145 159 S CA -0.677 57.289 58.200 -0.390 0.000 1.013 159 S CB 1.060 63.992 63.200 -0.447 0.000 1.017 159 S HN 0.247 nan 8.310 nan 0.000 0.487 160 Q N 2.489 122.147 119.800 -0.236 0.000 2.306 160 Q HA 0.446 4.785 4.340 -0.001 0.000 0.265 160 Q C -0.604 175.324 176.000 -0.120 0.000 1.022 160 Q CA -0.889 54.828 55.803 -0.143 0.000 0.853 160 Q CB 2.103 30.772 28.738 -0.115 0.000 1.327 160 Q HN 0.771 nan 8.270 nan 0.000 0.449 161 E N 0.074 120.227 120.200 -0.078 0.000 2.222 161 E HA 0.584 4.933 4.350 -0.001 0.000 0.272 161 E C -1.019 175.562 176.600 -0.032 0.000 0.982 161 E CA -0.817 55.553 56.400 -0.050 0.000 0.842 161 E CB 1.827 31.504 29.700 -0.038 0.000 1.144 161 E HN 0.340 nan 8.360 nan 0.000 0.397 162 S N 2.234 117.926 115.700 -0.012 0.000 2.382 162 S HA 0.267 4.736 4.470 -0.001 0.000 0.228 162 S C -0.841 173.772 174.600 0.022 0.000 0.996 162 S CA -0.536 57.662 58.200 -0.003 0.000 1.094 162 S CB 0.285 63.479 63.200 -0.011 0.000 1.209 162 S HN 0.711 nan 8.310 nan 0.000 0.420 163 V N 2.198 122.125 119.914 0.021 0.000 3.193 163 V HA 0.915 5.034 4.120 -0.001 0.000 0.320 163 V C 0.032 176.151 176.094 0.042 0.000 1.112 163 V CA -0.508 61.819 62.300 0.044 0.000 1.026 163 V CB 1.444 33.273 31.823 0.011 0.000 1.128 163 V HN 0.682 nan 8.190 nan 0.000 0.452 164 T N 0.839 115.438 114.554 0.074 0.000 2.932 164 T HA 0.519 4.868 4.350 -0.001 0.000 0.289 164 T C -0.386 174.404 174.700 0.150 0.000 1.039 164 T CA -0.508 61.640 62.100 0.080 0.000 1.024 164 T CB 1.674 70.580 68.868 0.064 0.000 1.090 164 T HN 0.845 nan 8.240 nan 0.000 0.496 165 E N 1.132 121.405 120.200 0.122 0.000 2.855 165 E HA 0.170 4.519 4.350 -0.001 0.000 0.259 165 E C 0.077 176.747 176.600 0.118 0.000 1.390 165 E CA -0.299 56.205 56.400 0.173 0.000 1.069 165 E CB 0.392 30.149 29.700 0.095 0.000 1.172 165 E HN 0.512 nan 8.360 nan 0.000 0.668 166 Q N 1.525 121.348 119.800 0.038 0.000 2.286 166 Q HA 0.087 4.426 4.340 -0.001 0.000 0.257 166 Q C -0.315 175.605 176.000 -0.133 0.000 0.941 166 Q CA -0.363 55.335 55.803 -0.176 0.000 0.912 166 Q CB 0.720 29.322 28.738 -0.226 0.000 1.192 166 Q HN 0.338 nan 8.270 nan 0.000 0.410 167 D N 0.422 120.726 120.400 -0.159 0.000 2.340 167 D HA 0.026 4.665 4.640 -0.001 0.000 0.251 167 D C 0.113 176.336 176.300 -0.129 0.000 1.080 167 D CA -0.557 53.374 54.000 -0.114 0.000 0.971 167 D CB 1.077 41.819 40.800 -0.097 0.000 1.137 167 D HN 0.471 nan 8.370 nan 0.000 0.475 168 S N -0.558 115.085 115.700 -0.095 0.000 2.767 168 S HA 0.079 4.548 4.470 -0.001 0.000 0.253 168 S C 0.572 175.122 174.600 -0.083 0.000 1.082 168 S CA -0.401 57.743 58.200 -0.092 0.000 1.148 168 S CB -0.079 63.084 63.200 -0.060 0.000 0.808 168 S HN 0.317 nan 8.310 nan 0.000 0.466 169 K N 1.670 122.012 120.400 -0.096 0.000 2.344 169 K HA 0.263 4.583 4.320 -0.001 0.000 0.229 169 K C -0.022 176.518 176.600 -0.100 0.000 1.112 169 K CA 0.691 56.928 56.287 -0.084 0.000 0.850 169 K CB -0.494 31.962 32.500 -0.073 0.000 1.311 169 K HN 0.347 nan 8.250 nan 0.000 0.448 170 D N 0.097 120.423 120.400 -0.123 0.000 2.594 170 D HA 0.140 4.780 4.640 -0.001 0.000 0.256 170 D C -1.119 175.062 176.300 -0.198 0.000 1.393 170 D CA -0.031 53.886 54.000 -0.139 0.000 0.797 170 D CB 0.742 41.477 40.800 -0.109 0.000 1.110 170 D HN -0.056 nan 8.370 nan 0.000 0.495 171 S N 0.862 116.423 115.700 -0.231 0.000 3.484 171 S HA -0.147 4.322 4.470 -0.001 0.000 0.384 171 S C 0.223 174.586 174.600 -0.395 0.000 0.932 171 S CA 0.940 58.948 58.200 -0.319 0.000 1.293 171 S CB -1.666 61.339 63.200 -0.325 0.000 0.919 171 S HN 0.522 nan 8.310 nan 0.000 0.540 172 T N -1.063 113.250 114.554 -0.401 0.000 2.926 172 T HA 0.817 5.166 4.350 -0.001 0.000 0.289 172 T C -0.648 173.693 174.700 -0.598 0.000 1.054 172 T CA -0.823 61.017 62.100 -0.433 0.000 1.015 172 T CB 1.213 69.950 68.868 -0.219 0.000 1.167 172 T HN 0.146 nan 8.240 nan 0.000 0.526 173 Y N -0.246 119.774 120.300 -0.466 0.000 2.567 173 Y HA 0.735 5.284 4.550 -0.001 0.000 0.333 173 Y C 0.327 175.945 175.900 -0.470 0.000 1.106 173 Y CA -1.138 56.601 58.100 -0.601 0.000 1.157 173 Y CB 2.402 40.254 38.460 -1.014 0.000 1.277 173 Y HN 0.833 nan 8.280 nan 0.000 0.490 174 S N 1.831 117.567 115.700 0.061 0.000 2.566 174 S HA 0.695 5.165 4.470 -0.001 0.000 0.273 174 S C -1.570 173.187 174.600 0.263 0.000 1.157 174 S CA -0.787 57.552 58.200 0.231 0.000 0.938 174 S CB 1.335 64.612 63.200 0.128 0.000 1.087 174 S HN 0.539 nan 8.310 nan 0.000 0.474 175 L N -0.339 121.079 121.223 0.325 0.000 2.257 175 L HA 1.087 5.426 4.340 -0.001 0.000 0.257 175 L C -0.323 176.630 176.870 0.138 0.000 1.033 175 L CA -0.694 54.265 54.840 0.199 0.000 0.835 175 L CB 1.579 43.754 42.059 0.193 0.000 1.398 175 L HN 0.576 nan 8.230 nan 0.000 0.429 176 S N -0.572 115.179 115.700 0.084 0.000 2.563 176 S HA 0.790 5.260 4.470 -0.001 0.000 0.279 176 S C -1.368 173.245 174.600 0.022 0.000 1.155 176 S CA -0.384 57.857 58.200 0.069 0.000 0.928 176 S CB 1.186 64.414 63.200 0.046 0.000 1.107 176 S HN 0.898 nan 8.310 nan 0.000 0.462 177 S N 2.369 118.082 115.700 0.023 0.000 2.568 177 S HA 0.923 5.392 4.470 -0.001 0.000 0.302 177 S C -0.510 174.021 174.600 -0.115 0.000 1.082 177 S CA -0.737 57.411 58.200 -0.087 0.000 1.009 177 S CB 1.855 64.973 63.200 -0.138 0.000 1.069 177 S HN 0.973 nan 8.310 nan 0.000 0.500 178 T N -0.548 113.853 114.554 -0.255 0.000 2.864 178 T HA 0.739 5.089 4.350 -0.001 0.000 0.299 178 T C -1.178 173.269 174.700 -0.423 0.000 1.166 178 T CA -0.784 61.181 62.100 -0.226 0.000 1.007 178 T CB 1.195 70.002 68.868 -0.103 0.000 1.219 178 T HN 0.391 nan 8.240 nan 0.000 0.506 179 L N 1.381 122.432 121.223 -0.287 0.000 2.334 179 L HA 0.772 5.111 4.340 -0.001 0.000 0.273 179 L C 0.360 177.188 176.870 -0.069 0.000 1.013 179 L CA -0.276 54.416 54.840 -0.248 0.000 0.816 179 L CB 2.276 44.306 42.059 -0.047 0.000 1.278 179 L HN 1.041 nan 8.230 nan 0.000 0.431 180 T N 2.523 117.047 114.554 -0.050 0.000 3.368 180 T HA 0.563 4.912 4.350 -0.001 0.000 0.321 180 T C -0.361 174.359 174.700 0.032 0.000 1.830 180 T CA -0.361 61.733 62.100 -0.011 0.000 1.494 180 T CB -0.795 68.057 68.868 -0.028 0.000 1.045 180 T HN 0.364 nan 8.240 nan 0.000 0.729 181 L N 1.588 122.854 121.223 0.072 0.000 2.388 181 L HA 0.650 4.989 4.340 -0.001 0.000 0.264 181 L C 0.653 177.591 176.870 0.113 0.000 0.998 181 L CA -1.045 53.858 54.840 0.105 0.000 0.817 181 L CB 2.553 44.705 42.059 0.154 0.000 1.338 181 L HN 0.549 nan 8.230 nan 0.000 0.414 182 S N 0.582 116.346 115.700 0.108 0.000 2.598 182 S HA 0.181 4.650 4.470 -0.001 0.000 0.267 182 S C 0.841 175.526 174.600 0.141 0.000 1.189 182 S CA -0.452 57.804 58.200 0.093 0.000 1.010 182 S CB 0.738 63.980 63.200 0.071 0.000 1.084 182 S HN 0.723 nan 8.310 nan 0.000 0.541 183 K N -0.180 120.288 120.400 0.112 0.000 2.365 183 K HA 0.031 4.351 4.320 -0.001 0.000 0.199 183 K C 1.913 178.638 176.600 0.209 0.000 1.045 183 K CA 0.818 57.205 56.287 0.165 0.000 0.962 183 K CB -0.705 31.851 32.500 0.093 0.000 0.759 183 K HN 0.649 nan 8.250 nan 0.000 0.469 184 A N 1.138 124.048 122.820 0.150 0.000 1.897 184 A HA -0.089 4.230 4.320 -0.001 0.000 0.215 184 A C 1.291 178.962 177.584 0.145 0.000 1.181 184 A CA 1.441 53.551 52.037 0.122 0.000 0.620 184 A CB -0.135 18.917 19.000 0.087 0.000 0.821 184 A HN 0.304 nan 8.150 nan 0.000 0.443 185 D N -2.297 118.221 120.400 0.197 0.000 2.328 185 D HA 0.089 4.728 4.640 -0.001 0.000 0.226 185 D C 0.901 177.443 176.300 0.403 0.000 1.066 185 D CA 0.322 54.484 54.000 0.270 0.000 0.861 185 D CB 0.083 41.035 40.800 0.254 0.000 0.912 185 D HN 0.637 nan 8.370 nan 0.000 0.521 186 Y N 1.229 121.658 120.300 0.215 0.000 2.422 186 Y HA 0.047 4.596 4.550 -0.001 0.000 0.291 186 Y C 1.881 177.911 175.900 0.216 0.000 1.144 186 Y CA 0.736 58.987 58.100 0.253 0.000 1.208 186 Y CB 0.411 38.980 38.460 0.182 0.000 1.195 186 Y HN -0.258 nan 8.280 nan 0.000 0.535 187 E N 0.981 121.225 120.200 0.074 0.000 2.204 187 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 187 E C 1.568 178.087 176.600 -0.135 0.000 0.989 187 E CA 1.022 57.387 56.400 -0.059 0.000 0.824 187 E CB -0.153 29.584 29.700 0.063 0.000 0.756 187 E HN 0.553 nan 8.360 nan 0.000 0.477 188 K N 0.117 120.421 120.400 -0.159 0.000 2.486 188 K HA -0.003 4.316 4.320 -0.001 0.000 0.194 188 K C 0.466 176.693 176.600 -0.622 0.000 1.033 188 K CA 0.529 56.599 56.287 -0.362 0.000 1.004 188 K CB 0.199 32.448 32.500 -0.419 0.000 0.798 188 K HN 0.190 nan 8.250 nan 0.000 0.495 189 H N -0.239 118.759 119.070 -0.120 0.000 2.865 189 H HA 0.181 4.736 4.556 -0.001 0.000 0.372 189 H C 0.350 175.493 175.328 -0.308 0.000 1.173 189 H CA -0.486 55.445 56.048 -0.195 0.000 1.147 189 H CB 1.948 31.621 29.762 -0.149 0.000 1.805 189 H HN -0.062 nan 8.280 nan 0.000 0.553 190 K N 0.286 120.495 120.400 -0.319 0.000 2.590 190 K HA 0.161 4.480 4.320 -0.001 0.000 0.218 190 K C -0.463 175.792 176.600 -0.576 0.000 1.536 190 K CA -0.161 55.923 56.287 -0.339 0.000 1.013 190 K CB 0.857 33.258 32.500 -0.166 0.000 1.265 190 K HN 0.110 nan 8.250 nan 0.000 0.603 191 L N 1.726 122.486 121.223 -0.772 0.000 2.325 191 L HA 0.536 4.875 4.340 -0.001 0.000 0.278 191 L C -1.449 174.777 176.870 -1.072 0.000 1.023 191 L CA -0.550 53.879 54.840 -0.685 0.000 0.811 191 L CB 1.048 42.889 42.059 -0.362 0.000 1.249 191 L HN 0.160 nan 8.230 nan 0.000 0.431 192 Y N 2.660 122.780 120.300 -0.299 0.000 2.689 192 Y HA 0.912 5.461 4.550 -0.001 0.000 0.333 192 Y C -0.024 175.609 175.900 -0.446 0.000 1.190 192 Y CA -0.378 57.455 58.100 -0.445 0.000 1.063 192 Y CB 1.573 39.671 38.460 -0.604 0.000 1.294 192 Y HN 0.799 nan 8.280 nan 0.000 0.466 193 A N -0.329 122.257 122.820 -0.390 0.000 2.456 193 A HA 0.688 5.008 4.320 -0.001 0.000 0.294 193 A C -1.837 175.448 177.584 -0.498 0.000 1.057 193 A CA -0.407 51.414 52.037 -0.360 0.000 0.623 193 A CB 0.531 19.382 19.000 -0.248 0.000 1.338 193 A HN 1.488 nan 8.150 nan 0.000 0.464 194 c N -0.906 117.531 118.600 -0.272 0.000 3.096 194 c HA 0.618 5.187 4.570 -0.001 0.000 0.329 194 c C -0.773 173.302 174.090 -0.026 0.000 0.912 194 c CA -0.631 55.613 56.329 -0.142 0.000 1.168 194 c CB -0.994 41.518 42.510 0.004 0.000 1.627 194 c HN 0.783 nan 8.230 nan 0.000 0.622 195 E N 1.558 121.741 120.200 -0.029 0.000 2.166 195 E HA 0.450 4.800 4.350 -0.001 0.000 0.279 195 E C 0.136 176.746 176.600 0.016 0.000 1.095 195 E CA 0.061 56.456 56.400 -0.009 0.000 0.888 195 E CB 0.957 30.646 29.700 -0.018 0.000 1.041 195 E HN 0.603 nan 8.360 nan 0.000 0.414 196 V N 3.442 123.362 119.914 0.010 0.000 2.509 196 V HA 0.272 4.391 4.120 -0.001 0.000 0.284 196 V C 0.465 176.566 176.094 0.012 0.000 1.047 196 V CA -0.754 61.545 62.300 -0.001 0.000 0.952 196 V CB 1.423 33.215 31.823 -0.051 0.000 0.988 196 V HN 0.781 nan 8.190 nan 0.000 0.469 197 T N 1.802 116.370 114.554 0.023 0.000 2.799 197 T HA 0.608 4.958 4.350 -0.001 0.000 0.286 197 T C -0.620 174.152 174.700 0.120 0.000 0.973 197 T CA -0.435 61.696 62.100 0.051 0.000 1.035 197 T CB 0.796 69.686 68.868 0.038 0.000 0.932 197 T HN 0.923 nan 8.240 nan 0.000 0.469 198 H N 1.460 120.519 119.070 -0.018 0.000 3.081 198 H HA 0.121 4.676 4.556 -0.001 0.000 0.322 198 H C 0.075 175.408 175.328 0.009 0.000 1.266 198 H CA -0.536 55.506 56.048 -0.011 0.000 1.279 198 H CB 1.789 31.532 29.762 -0.032 0.000 1.954 198 H HN 0.733 nan 8.280 nan 0.000 0.530 199 Q N 2.007 121.539 119.800 -0.446 0.000 2.230 199 Q HA -0.030 4.309 4.340 -0.001 0.000 0.202 199 Q C 1.886 177.707 176.000 -0.299 0.000 0.963 199 Q CA 1.138 56.759 55.803 -0.302 0.000 0.866 199 Q CB 0.225 28.827 28.738 -0.226 0.000 0.931 199 Q HN 0.783 nan 8.270 nan 0.000 0.452 200 G N 0.788 109.261 108.800 -0.545 0.000 2.418 200 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.217 200 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.217 200 G C 0.655 175.570 174.900 0.026 0.000 1.158 200 G CA 0.452 45.478 45.100 -0.122 0.000 0.771 200 G HN 0.172 nan 8.290 nan 0.000 0.545 201 L N 0.791 122.052 121.223 0.064 0.000 2.485 201 L HA 0.266 4.605 4.340 -0.001 0.000 0.260 201 L C 0.883 177.779 176.870 0.044 0.000 0.998 201 L CA -0.551 54.327 54.840 0.064 0.000 0.883 201 L CB 2.119 44.234 42.059 0.094 0.000 1.196 201 L HN 0.030 nan 8.230 nan 0.000 0.443 202 S N 0.109 115.819 115.700 0.016 0.000 2.343 202 S HA -0.096 4.373 4.470 -0.001 0.000 0.219 202 S C 0.921 175.530 174.600 0.016 0.000 1.033 202 S CA 0.793 58.999 58.200 0.010 0.000 1.014 202 S CB -0.015 63.185 63.200 0.001 0.000 0.915 202 S HN 0.648 nan 8.310 nan 0.000 0.435 203 S N 3.542 119.251 115.700 0.014 0.000 2.629 203 S HA 0.096 4.566 4.470 -0.001 0.000 0.302 203 S C -2.370 172.237 174.600 0.012 0.000 1.244 203 S CA -0.561 57.646 58.200 0.011 0.000 1.098 203 S CB 0.100 63.306 63.200 0.010 0.000 0.858 203 S HN 0.213 nan 8.310 nan 0.000 0.502 204 P HA 0.132 nan 4.420 nan 0.000 0.231 204 P C -0.612 176.684 177.300 -0.006 0.000 1.756 204 P CA -0.139 62.962 63.100 0.001 0.000 0.990 204 P CB -0.318 31.378 31.700 -0.006 0.000 1.973 205 V N 1.411 121.326 119.914 0.001 0.000 2.585 205 V HA 0.126 4.245 4.120 -0.001 0.000 0.296 205 V C 0.847 176.936 176.094 -0.009 0.000 1.035 205 V CA 0.775 63.073 62.300 -0.003 0.000 1.084 205 V CB 0.504 32.333 31.823 0.009 0.000 0.953 205 V HN 0.300 nan 8.190 nan 0.000 0.483 206 T N 5.117 119.656 114.554 -0.026 0.000 2.909 206 T HA 0.503 4.852 4.350 -0.001 0.000 0.299 206 T C -0.782 173.885 174.700 -0.055 0.000 1.073 206 T CA -0.986 61.089 62.100 -0.042 0.000 0.999 206 T CB 1.884 70.711 68.868 -0.067 0.000 1.098 206 T HN 0.462 nan 8.240 nan 0.000 0.477 207 K N 1.820 122.181 120.400 -0.066 0.000 2.292 207 K HA 0.855 5.175 4.320 -0.001 0.000 0.257 207 K C -0.654 175.878 176.600 -0.114 0.000 0.940 207 K CA -0.655 55.579 56.287 -0.088 0.000 0.811 207 K CB 2.042 34.470 32.500 -0.119 0.000 1.120 207 K HN 0.701 nan 8.250 nan 0.000 0.428 208 S N 1.255 116.886 115.700 -0.114 0.000 2.819 208 S HA 0.764 5.233 4.470 -0.001 0.000 0.299 208 S C -1.008 173.548 174.600 -0.072 0.000 1.192 208 S CA -0.896 57.168 58.200 -0.227 0.000 0.847 208 S CB 0.924 63.983 63.200 -0.234 0.000 1.224 208 S HN 0.522 nan 8.310 nan 0.000 0.537 209 F N -0.829 119.165 119.950 0.073 0.000 2.685 209 F HA 0.767 5.293 4.527 -0.001 0.000 0.315 209 F C -1.042 174.878 175.800 0.200 0.000 1.126 209 F CA -1.036 57.016 58.000 0.085 0.000 0.950 209 F CB 0.929 39.952 39.000 0.039 0.000 1.360 209 F HN 0.333 nan 8.300 nan 0.000 0.469 210 N N -0.137 118.808 118.700 0.408 0.000 2.328 210 N HA 0.412 5.151 4.740 -0.001 0.000 0.299 210 N C -1.353 174.344 175.510 0.312 0.000 1.179 210 N CA -1.100 52.130 53.050 0.300 0.000 0.793 210 N CB 1.790 40.356 38.487 0.132 0.000 1.366 210 N HN 0.533 nan 8.380 nan 0.000 0.493 211 R N 0.694 121.338 120.500 0.241 0.000 2.507 211 R HA 0.354 4.693 4.340 -0.001 0.000 0.341 211 R C 1.181 177.569 176.300 0.148 0.000 0.960 211 R CA 0.966 57.192 56.100 0.211 0.000 1.032 211 R CB -0.813 29.546 30.300 0.098 0.000 0.933 211 R HN 0.879 nan 8.270 nan 0.000 0.418 212 G N 2.376 111.262 108.800 0.144 0.000 2.482 212 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.214 212 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.214 212 G C -0.861 174.075 174.900 0.060 0.000 1.271 212 G CA -0.303 44.847 45.100 0.084 0.000 0.944 212 G HN 0.567 nan 8.290 nan 0.000 0.568 213 E N 0.000 120.225 120.200 0.041 0.000 2.725 213 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 213 E CA 0.000 56.417 56.400 0.029 0.000 0.976 213 E CB 0.000 29.711 29.700 0.019 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440