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 1r8n_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDAEKVYDIE GYPVFLGSEY YIVSAIIGAG GGGVRPGRTR GSMcPMSIIQ DATA SEQUENCE EQSDLQMGLP VRFSSPEEKQ GKIYTDTELE IEFVEKPDcA ESSKWVIVKD DATA SEQUENCE SGEARVAIGG SEDHPQGELV RGFFKIEKLG SLAYKLVFcP KSDSGScSDI DATA SEQUENCE GINYEGRRSL VLKSSDDVPF RVVFVKPRSG SETES 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.140 174.600 -0.767 0.000 1.055 1 S CA 0.000 57.646 58.200 -0.923 0.000 1.107 1 S CB 0.000 62.944 63.200 -0.428 0.000 0.593 2 D N 0.581 120.769 120.400 -0.355 0.000 4.736 2 D HA 0.247 4.887 4.640 -0.000 0.000 0.234 2 D C 0.067 176.326 176.300 -0.068 0.000 1.210 2 D CA 1.991 55.883 54.000 -0.179 0.000 1.126 2 D CB -0.984 39.719 40.800 -0.161 0.000 0.669 2 D HN 1.919 nan 8.370 nan 0.000 0.319 3 A N 2.209 125.016 122.820 -0.022 0.000 5.691 3 A HA -0.194 4.126 4.320 -0.000 0.000 0.271 3 A C 0.391 178.038 177.584 0.105 0.000 2.133 3 A CA 1.192 53.250 52.037 0.035 0.000 0.713 3 A CB -1.148 17.873 19.000 0.035 0.000 1.115 3 A HN 0.990 nan 8.150 nan 0.000 0.356 4 E N 0.325 120.589 120.200 0.107 0.000 2.232 4 E HA 0.563 4.913 4.350 -0.000 0.000 0.264 4 E C -0.373 176.227 176.600 0.000 0.000 0.973 4 E CA -0.771 55.687 56.400 0.097 0.000 0.849 4 E CB 0.826 30.568 29.700 0.070 0.000 1.198 4 E HN 0.513 nan 8.360 nan 0.000 0.407 5 K N 0.907 121.180 120.400 -0.212 0.000 2.237 5 K HA 0.261 4.581 4.320 -0.000 0.000 0.270 5 K C -0.787 175.356 176.600 -0.762 0.000 1.015 5 K CA -0.514 55.328 56.287 -0.742 0.000 0.949 5 K CB 1.426 33.337 32.500 -0.982 0.000 0.976 5 K HN 0.235 nan 8.250 nan 0.000 0.472 6 V N 3.627 123.029 119.914 -0.853 0.000 2.427 6 V HA 0.258 4.378 4.120 -0.000 0.000 0.286 6 V C -0.865 174.727 176.094 -0.837 0.000 1.034 6 V CA -0.602 61.276 62.300 -0.703 0.000 0.893 6 V CB 0.224 31.559 31.823 -0.813 0.000 0.982 6 V HN 0.541 nan 8.190 nan 0.000 0.452 7 Y N 1.998 122.190 120.300 -0.180 0.000 2.549 7 Y HA 0.553 5.103 4.550 -0.000 0.000 0.339 7 Y C 0.325 176.214 175.900 -0.019 0.000 1.053 7 Y CA -1.467 56.565 58.100 -0.114 0.000 1.105 7 Y CB 1.165 39.622 38.460 -0.005 0.000 1.258 7 Y HN 0.785 nan 8.280 nan 0.000 0.478 8 D N 0.355 120.875 120.400 0.199 0.000 2.478 8 D HA 0.101 4.741 4.640 -0.000 0.000 0.269 8 D C 1.110 177.562 176.300 0.253 0.000 1.232 8 D CA -0.478 53.671 54.000 0.249 0.000 1.059 8 D CB 0.451 41.449 40.800 0.330 0.000 1.104 8 D HN 0.619 nan 8.370 nan 0.000 0.566 9 I N -3.474 117.235 120.570 0.231 0.000 2.916 9 I HA -0.056 4.114 4.170 -0.000 0.000 0.267 9 I C 0.953 177.151 176.117 0.136 0.000 1.263 9 I CA 0.882 62.281 61.300 0.164 0.000 1.471 9 I CB -0.337 37.746 38.000 0.138 0.000 1.089 9 I HN 0.113 nan 8.210 nan 0.000 0.468 10 E N 1.774 122.087 120.200 0.188 0.000 2.478 10 E HA 0.108 4.458 4.350 -0.000 0.000 0.194 10 E C 1.712 178.298 176.600 -0.025 0.000 1.045 10 E CA 0.802 57.304 56.400 0.169 0.000 0.868 10 E CB 0.379 30.310 29.700 0.384 0.000 0.885 10 E HN 0.730 nan 8.360 nan 0.000 0.505 11 G N 0.821 109.604 108.800 -0.029 0.000 2.157 11 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.239 11 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.239 11 G C -0.204 174.528 174.900 -0.280 0.000 0.982 11 G CA -0.015 44.943 45.100 -0.237 0.000 0.650 11 G HN 0.182 nan 8.290 nan 0.000 0.527 12 Y N 0.411 120.796 120.300 0.142 0.000 2.376 12 Y HA 0.556 5.105 4.550 -0.000 0.000 0.325 12 Y C -1.872 174.125 175.900 0.163 0.000 1.199 12 Y CA -2.502 55.707 58.100 0.183 0.000 1.206 12 Y CB 1.217 39.803 38.460 0.211 0.000 1.229 12 Y HN -0.062 nan 8.280 nan 0.000 0.480 13 P HA 0.010 nan 4.420 nan 0.000 0.269 13 P C -0.925 175.956 177.300 -0.698 0.000 1.209 13 P CA -0.077 62.757 63.100 -0.444 0.000 0.776 13 P CB 0.527 31.786 31.700 -0.735 0.000 0.876 14 V N 4.617 124.077 119.914 -0.757 0.000 2.432 14 V HA 0.174 4.294 4.120 -0.000 0.000 0.271 14 V C 0.067 175.774 176.094 -0.645 0.000 1.046 14 V CA 0.218 62.053 62.300 -0.777 0.000 0.945 14 V CB -0.800 30.355 31.823 -1.114 0.000 0.992 14 V HN 0.352 nan 8.190 nan 0.000 0.471 15 F N 4.483 124.458 119.950 0.042 0.000 2.399 15 F HA 0.512 5.039 4.527 0.000 0.000 0.334 15 F C 0.454 176.322 175.800 0.114 0.000 1.097 15 F CA -0.775 57.260 58.000 0.059 0.000 1.076 15 F CB 1.001 40.059 39.000 0.096 0.000 1.162 15 F HN 0.229 nan 8.300 nan 0.000 0.495 16 L N 2.378 123.736 121.223 0.225 0.000 2.485 16 L HA 0.278 4.618 4.340 -0.000 0.000 0.275 16 L C 1.293 178.268 176.870 0.175 0.000 1.207 16 L CA 0.812 55.753 54.840 0.169 0.000 0.855 16 L CB 0.019 42.139 42.059 0.102 0.000 1.114 16 L HN 1.001 nan 8.230 nan 0.000 0.485 17 G N 1.717 110.599 108.800 0.136 0.000 2.284 17 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.247 17 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.247 17 G C 0.426 175.349 174.900 0.037 0.000 1.012 17 G CA 0.217 45.357 45.100 0.067 0.000 0.618 17 G HN 0.556 nan 8.290 nan 0.000 0.521 18 S N 0.927 116.686 115.700 0.098 0.000 2.617 18 S HA 0.514 4.983 4.470 -0.000 0.000 0.269 18 S C 0.179 174.654 174.600 -0.208 0.000 1.292 18 S CA -0.460 57.709 58.200 -0.051 0.000 1.010 18 S CB 1.341 64.535 63.200 -0.010 0.000 0.944 18 S HN 0.455 nan 8.310 nan 0.000 0.536 19 E N 0.597 120.555 120.200 -0.404 0.000 2.283 19 E HA 0.365 4.714 4.350 -0.000 0.000 0.278 19 E C -1.492 174.658 176.600 -0.750 0.000 1.027 19 E CA -0.028 56.116 56.400 -0.428 0.000 0.843 19 E CB 0.719 30.222 29.700 -0.329 0.000 1.062 19 E HN 0.467 nan 8.360 nan 0.000 0.401 20 Y N 0.789 120.992 120.300 -0.161 0.000 2.513 20 Y HA 0.246 4.796 4.550 0.000 0.000 0.340 20 Y C -0.940 174.927 175.900 -0.055 0.000 1.055 20 Y CA -0.938 57.127 58.100 -0.057 0.000 1.020 20 Y CB 1.028 39.557 38.460 0.114 0.000 1.301 20 Y HN 0.437 nan 8.280 nan 0.000 0.453 21 Y N 2.635 123.118 120.300 0.305 0.000 2.320 21 Y HA 0.538 5.087 4.550 -0.001 0.000 0.324 21 Y C 0.058 176.139 175.900 0.301 0.000 1.190 21 Y CA -0.816 57.437 58.100 0.255 0.000 1.215 21 Y CB 0.885 39.462 38.460 0.196 0.000 1.221 21 Y HN 0.352 nan 8.280 nan 0.000 0.486 22 I N 4.519 125.355 120.570 0.443 0.000 2.390 22 I HA 0.359 4.529 4.170 -0.000 0.000 0.283 22 I C -0.739 175.517 176.117 0.232 0.000 1.016 22 I CA -0.776 60.704 61.300 0.300 0.000 1.151 22 I CB 0.591 38.803 38.000 0.353 0.000 1.293 22 I HN 0.353 nan 8.210 nan 0.000 0.458 23 V N 2.113 122.078 119.914 0.084 0.000 3.046 23 V HA 0.560 4.680 4.120 -0.000 0.000 0.316 23 V C 0.181 176.248 176.094 -0.045 0.000 1.104 23 V CA -0.755 61.603 62.300 0.098 0.000 1.006 23 V CB 1.860 33.736 31.823 0.089 0.000 1.058 23 V HN 0.625 nan 8.190 nan 0.000 0.440 24 S N 1.688 117.440 115.700 0.088 0.000 2.537 24 S HA 0.548 5.018 4.470 -0.000 0.000 0.286 24 S C 0.435 175.020 174.600 -0.024 0.000 1.299 24 S CA 0.152 58.380 58.200 0.046 0.000 1.067 24 S CB -0.117 63.246 63.200 0.272 0.000 0.864 24 S HN 1.820 nan 8.310 nan 0.000 0.494 25 A N 4.481 127.248 122.820 -0.088 0.000 2.346 25 A HA 0.356 4.675 4.320 -0.000 0.000 0.252 25 A C 1.334 178.913 177.584 -0.008 0.000 1.089 25 A CA -0.486 51.515 52.037 -0.060 0.000 0.797 25 A CB -0.097 18.850 19.000 -0.089 0.000 1.047 25 A HN 0.976 nan 8.150 nan 0.000 0.494 26 I N 0.845 121.411 120.570 -0.007 0.000 2.335 26 I HA -0.235 3.934 4.170 -0.000 0.000 0.251 26 I C 1.701 177.824 176.117 0.009 0.000 1.129 26 I CA 1.850 63.153 61.300 0.006 0.000 1.402 26 I CB -0.270 37.730 38.000 0.000 0.000 1.069 26 I HN 0.661 nan 8.210 nan 0.000 0.424 27 I N -2.099 118.471 120.570 -0.000 0.000 3.749 27 I HA 0.352 4.522 4.170 -0.000 0.000 0.314 27 I C 1.279 177.413 176.117 0.028 0.000 1.267 27 I CA -0.043 61.261 61.300 0.006 0.000 1.169 27 I CB -1.357 36.638 38.000 -0.008 0.000 1.009 27 I HN 0.095 nan 8.210 nan 0.000 0.444 28 G N 1.029 109.856 108.800 0.045 0.000 2.489 28 G HA2 0.456 4.415 3.960 -0.000 0.000 0.271 28 G HA3 0.456 4.415 3.960 -0.000 0.000 0.271 28 G C 0.524 175.490 174.900 0.111 0.000 1.427 28 G CA -0.022 45.138 45.100 0.101 0.000 1.057 28 G HN 0.386 nan 8.290 nan 0.000 0.532 29 A N -1.212 121.710 122.820 0.169 0.000 2.545 29 A HA 0.644 4.964 4.320 -0.000 0.000 0.277 29 A C 1.049 178.701 177.584 0.112 0.000 1.301 29 A CA 0.969 53.072 52.037 0.109 0.000 0.935 29 A CB -0.916 18.137 19.000 0.090 0.000 1.093 29 A HN 2.446 nan 8.150 nan 0.000 0.519 30 G N -1.787 107.092 108.800 0.131 0.000 2.712 30 G HA2 0.512 4.472 3.960 -0.000 0.000 0.683 30 G HA3 0.512 4.472 3.960 -0.000 0.000 0.683 30 G C 0.651 175.646 174.900 0.157 0.000 1.320 30 G CA -0.109 45.060 45.100 0.115 0.000 0.847 30 G HN 2.527 nan 8.290 nan 0.000 0.553 31 G N -1.791 107.080 108.800 0.118 0.000 2.631 31 G HA2 0.561 4.521 3.960 -0.000 0.000 0.504 31 G HA3 0.561 4.521 3.960 -0.000 0.000 0.504 31 G C 0.952 175.925 174.900 0.121 0.000 1.306 31 G CA 0.738 45.909 45.100 0.118 0.000 0.897 31 G HN 2.537 nan 8.290 nan 0.000 0.520 32 G N -0.966 107.901 108.800 0.112 0.000 3.194 32 G HA2 0.885 4.845 3.960 -0.000 0.000 0.160 32 G HA3 0.885 4.845 3.960 -0.000 0.000 0.160 32 G C 0.876 175.880 174.900 0.174 0.000 1.267 32 G CA 0.534 45.696 45.100 0.104 0.000 0.962 32 G HN 1.862 nan 8.290 nan 0.000 0.612 33 G N -1.449 107.437 108.800 0.144 0.000 2.510 33 G HA2 0.557 4.517 3.960 -0.000 0.000 0.280 33 G HA3 0.557 4.517 3.960 -0.000 0.000 0.280 33 G C -0.323 174.730 174.900 0.255 0.000 1.386 33 G CA 0.408 45.648 45.100 0.233 0.000 1.047 33 G HN 1.344 nan 8.290 nan 0.000 0.527 34 V N -2.336 117.787 119.914 0.348 0.000 2.919 34 V HA 0.998 5.117 4.120 -0.000 0.000 0.316 34 V C -0.367 175.918 176.094 0.319 0.000 1.077 34 V CA -1.014 61.487 62.300 0.334 0.000 0.977 34 V CB 1.520 33.622 31.823 0.465 0.000 1.039 34 V HN 1.252 nan 8.190 nan 0.000 0.441 35 R N 1.216 121.779 120.500 0.104 0.000 2.712 35 R HA 0.651 4.990 4.340 -0.000 0.000 0.272 35 R C -3.404 172.678 176.300 -0.362 0.000 1.032 35 R CA -1.731 54.191 56.100 -0.297 0.000 0.874 35 R CB 1.174 31.359 30.300 -0.191 0.000 1.256 35 R HN 0.438 nan 8.270 nan 0.000 0.468 36 P HA 0.235 nan 4.420 nan 0.000 0.271 36 P C -0.640 176.546 177.300 -0.190 0.000 1.216 36 P CA 0.095 63.006 63.100 -0.316 0.000 0.776 36 P CB 1.088 32.597 31.700 -0.317 0.000 0.881 37 G N 1.363 110.088 108.800 -0.126 0.000 2.642 37 G HA2 0.528 4.487 3.960 -0.000 0.000 0.293 37 G HA3 0.528 4.487 3.960 -0.000 0.000 0.293 37 G C -1.147 173.711 174.900 -0.071 0.000 1.341 37 G CA -0.788 44.255 45.100 -0.095 0.000 0.916 37 G HN 0.232 nan 8.290 nan 0.000 0.474 38 R N -0.078 120.387 120.500 -0.058 0.000 2.585 38 R HA 0.356 4.696 4.340 -0.000 0.000 0.275 38 R C 0.223 176.499 176.300 -0.041 0.000 1.018 38 R CA 0.416 56.489 56.100 -0.044 0.000 1.072 38 R CB 0.055 30.332 30.300 -0.038 0.000 0.953 38 R HN 0.396 nan 8.270 nan 0.000 0.419 39 T N 5.000 119.536 114.554 -0.031 0.000 2.767 39 T HA 0.200 4.550 4.350 -0.000 0.000 0.288 39 T C -0.130 174.557 174.700 -0.021 0.000 0.963 39 T CA -0.671 61.414 62.100 -0.025 0.000 1.019 39 T CB 0.861 69.724 68.868 -0.009 0.000 0.923 39 T HN 0.382 nan 8.240 nan 0.000 0.468 40 R N 2.578 123.064 120.500 -0.023 0.000 2.723 40 R HA 0.276 4.616 4.340 -0.000 0.000 0.358 40 R C 1.256 177.548 176.300 -0.014 0.000 0.966 40 R CA 1.216 57.304 56.100 -0.019 0.000 1.022 40 R CB -1.233 29.055 30.300 -0.020 0.000 0.945 40 R HN 1.027 nan 8.270 nan 0.000 0.420 41 G N 1.599 110.391 108.800 -0.013 0.000 2.135 41 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.183 41 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.183 41 G C -0.540 174.354 174.900 -0.009 0.000 1.004 41 G CA -0.065 45.029 45.100 -0.010 0.000 0.677 41 G HN 0.618 nan 8.290 nan 0.000 0.512 42 S N -0.909 114.784 115.700 -0.011 0.000 2.540 42 S HA 0.616 5.086 4.470 -0.000 0.000 0.275 42 S C 1.043 175.633 174.600 -0.016 0.000 1.123 42 S CA -0.567 57.626 58.200 -0.012 0.000 0.907 42 S CB 1.801 64.996 63.200 -0.008 0.000 1.081 42 S HN 0.200 nan 8.310 nan 0.000 0.476 43 M N 0.586 120.175 119.600 -0.018 0.000 2.388 43 M HA 0.088 4.568 4.480 -0.000 0.000 0.265 43 M C 0.771 177.057 176.300 -0.024 0.000 1.088 43 M CA 0.693 55.980 55.300 -0.020 0.000 1.134 43 M CB 0.143 32.732 32.600 -0.019 0.000 1.384 43 M HN 0.547 nan 8.290 nan 0.000 0.447 44 c N 3.772 122.356 118.600 -0.026 0.000 2.265 44 c HA 0.380 4.950 4.570 -0.000 0.000 0.332 44 c C -1.952 172.121 174.090 -0.028 0.000 1.248 44 c CA -2.046 54.264 56.329 -0.031 0.000 1.727 44 c CB 0.305 42.790 42.510 -0.041 0.000 2.348 44 c HN 0.192 nan 8.230 nan 0.000 0.519 45 P HA 0.115 nan 4.420 nan 0.000 0.268 45 P C -0.042 177.239 177.300 -0.032 0.000 1.485 45 P CA 0.521 63.598 63.100 -0.039 0.000 1.102 45 P CB 0.199 31.867 31.700 -0.053 0.000 1.501 46 M N 0.336 119.930 119.600 -0.009 0.000 2.412 46 M HA 0.125 4.605 4.480 -0.000 0.000 0.315 46 M C 0.299 176.606 176.300 0.013 0.000 1.092 46 M CA 0.067 55.383 55.300 0.028 0.000 0.974 46 M CB 0.610 33.262 32.600 0.087 0.000 1.437 46 M HN 0.084 nan 8.290 nan 0.000 0.524 47 S N 0.703 116.382 115.700 -0.035 0.000 2.687 47 S HA 0.633 5.103 4.470 -0.000 0.000 0.283 47 S C -0.092 174.442 174.600 -0.111 0.000 1.170 47 S CA -0.510 57.645 58.200 -0.075 0.000 1.008 47 S CB 1.631 64.787 63.200 -0.073 0.000 1.026 47 S HN 0.192 nan 8.310 nan 0.000 0.541 48 I N 2.700 123.175 120.570 -0.158 0.000 2.389 48 I HA 0.464 4.634 4.170 -0.000 0.000 0.288 48 I C -0.368 175.659 176.117 -0.150 0.000 0.999 48 I CA -0.508 60.690 61.300 -0.172 0.000 1.129 48 I CB 0.973 38.759 38.000 -0.357 0.000 1.288 48 I HN 0.533 nan 8.210 nan 0.000 0.444 49 I N 2.666 123.169 120.570 -0.110 0.000 2.797 49 I HA 0.543 4.712 4.170 -0.000 0.000 0.307 49 I C -0.765 175.301 176.117 -0.085 0.000 1.033 49 I CA -0.797 60.432 61.300 -0.118 0.000 1.071 49 I CB 2.005 39.943 38.000 -0.102 0.000 1.255 49 I HN 0.578 nan 8.210 nan 0.000 0.445 50 Q N 3.137 122.855 119.800 -0.137 0.000 2.256 50 Q HA 0.243 4.583 4.340 -0.000 0.000 0.257 50 Q C -0.790 175.186 176.000 -0.041 0.000 0.936 50 Q CA -0.646 55.102 55.803 -0.092 0.000 0.903 50 Q CB 1.513 30.091 28.738 -0.267 0.000 1.263 50 Q HN 0.594 nan 8.270 nan 0.000 0.440 51 E N 2.568 122.779 120.200 0.020 0.000 2.384 51 E HA -0.117 4.233 4.350 -0.000 0.000 0.266 51 E C 0.336 176.952 176.600 0.027 0.000 1.012 51 E CA 0.277 56.688 56.400 0.019 0.000 0.901 51 E CB 1.051 30.769 29.700 0.030 0.000 0.967 51 E HN 0.715 nan 8.360 nan 0.000 0.435 52 Q N 2.204 122.015 119.800 0.019 0.000 2.172 52 Q HA -0.085 4.254 4.340 -0.000 0.000 0.200 52 Q C 0.516 176.538 176.000 0.038 0.000 0.964 52 Q CA 0.672 56.495 55.803 0.033 0.000 0.855 52 Q CB 0.318 29.070 28.738 0.023 0.000 0.918 52 Q HN 0.312 nan 8.270 nan 0.000 0.444 53 S N 0.793 116.509 115.700 0.027 0.000 2.508 53 S HA 0.074 4.544 4.470 -0.000 0.000 0.284 53 S C 0.177 174.793 174.600 0.027 0.000 1.192 53 S CA -0.548 57.667 58.200 0.024 0.000 1.070 53 S CB 1.173 64.379 63.200 0.011 0.000 1.004 53 S HN 0.455 nan 8.310 nan 0.000 0.493 54 D N 4.452 124.870 120.400 0.030 0.000 2.378 54 D HA -0.057 4.582 4.640 -0.000 0.000 0.227 54 D C 1.312 177.616 176.300 0.007 0.000 1.012 54 D CA 0.523 54.541 54.000 0.030 0.000 0.905 54 D CB -0.220 40.601 40.800 0.035 0.000 0.895 54 D HN 0.550 nan 8.370 nan 0.000 0.532 55 L N -1.343 119.879 121.223 -0.001 0.000 2.418 55 L HA 0.081 4.420 4.340 -0.000 0.000 0.218 55 L C 0.374 177.221 176.870 -0.039 0.000 1.125 55 L CA 0.394 55.224 54.840 -0.016 0.000 0.835 55 L CB -0.043 42.011 42.059 -0.009 0.000 0.953 55 L HN -0.106 nan 8.230 nan 0.000 0.454 56 Q N -0.103 119.677 119.800 -0.033 0.000 2.372 56 Q HA 0.288 4.628 4.340 -0.000 0.000 0.259 56 Q C 0.464 176.419 176.000 -0.076 0.000 0.993 56 Q CA 0.263 56.034 55.803 -0.053 0.000 0.854 56 Q CB 1.597 30.322 28.738 -0.022 0.000 1.231 56 Q HN 0.159 nan 8.270 nan 0.000 0.462 57 M N 0.928 120.406 119.600 -0.204 0.000 2.618 57 M HA 0.160 4.640 4.480 -0.000 0.000 0.240 57 M C 0.796 177.037 176.300 -0.097 0.000 1.123 57 M CA 0.554 55.679 55.300 -0.292 0.000 1.060 57 M CB -0.102 31.989 32.600 -0.847 0.000 1.535 57 M HN 0.878 nan 8.290 nan 0.000 0.507 58 G N 1.656 110.451 108.800 -0.007 0.000 2.553 58 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.242 58 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.242 58 G C -1.080 173.984 174.900 0.272 0.000 1.277 58 G CA -0.658 44.525 45.100 0.137 0.000 0.910 58 G HN 0.282 nan 8.290 nan 0.000 0.576 59 L N 2.260 123.657 121.223 0.289 0.000 2.317 59 L HA 0.748 5.087 4.340 -0.000 0.000 0.281 59 L C -2.004 175.142 176.870 0.460 0.000 1.024 59 L CA -1.930 53.078 54.840 0.280 0.000 0.810 59 L CB 1.611 43.639 42.059 -0.053 0.000 1.240 59 L HN 0.467 nan 8.230 nan 0.000 0.427 60 P HA 0.274 nan 4.420 nan 0.000 0.272 60 P C -1.291 176.097 177.300 0.147 0.000 1.230 60 P CA -0.237 62.870 63.100 0.012 0.000 0.788 60 P CB 0.919 32.435 31.700 -0.307 0.000 0.949 61 V N -0.613 119.265 119.914 -0.062 0.000 3.126 61 V HA 0.854 4.973 4.120 -0.000 0.000 0.314 61 V C -0.742 175.120 176.094 -0.387 0.000 1.138 61 V CA -1.223 60.906 62.300 -0.284 0.000 1.034 61 V CB 2.266 33.675 31.823 -0.689 0.000 1.075 61 V HN 0.635 nan 8.190 nan 0.000 0.442 62 R N 0.622 120.847 120.500 -0.459 0.000 2.686 62 R HA 0.727 5.066 4.340 -0.000 0.000 0.283 62 R C -1.908 174.109 176.300 -0.472 0.000 0.978 62 R CA -0.566 55.324 56.100 -0.350 0.000 0.897 62 R CB 1.714 31.926 30.300 -0.147 0.000 1.192 62 R HN 0.552 nan 8.270 nan 0.000 0.457 63 F N 1.095 120.974 119.950 -0.118 0.000 2.397 63 F HA 0.559 5.086 4.527 0.000 0.000 0.331 63 F C 0.576 176.328 175.800 -0.079 0.000 1.090 63 F CA -0.174 57.730 58.000 -0.160 0.000 1.065 63 F CB 2.149 41.019 39.000 -0.218 0.000 1.184 63 F HN 0.802 nan 8.300 nan 0.000 0.499 64 S N 0.243 116.031 115.700 0.147 0.000 2.627 64 S HA 0.811 5.280 4.470 -0.000 0.000 0.283 64 S C -0.941 173.723 174.600 0.108 0.000 1.127 64 S CA -0.830 57.432 58.200 0.104 0.000 0.863 64 S CB 1.845 65.094 63.200 0.082 0.000 1.121 64 S HN 0.628 nan 8.310 nan 0.000 0.479 65 S N 0.717 116.462 115.700 0.075 0.000 2.549 65 S HA 0.681 5.150 4.470 -0.000 0.000 0.280 65 S C -2.368 172.253 174.600 0.036 0.000 1.109 65 S CA -1.618 56.606 58.200 0.040 0.000 0.905 65 S CB 1.702 64.896 63.200 -0.011 0.000 1.081 65 S HN 0.673 nan 8.310 nan 0.000 0.477 66 P HA 0.161 nan 4.420 nan 0.000 0.249 66 P C 0.428 177.706 177.300 -0.035 0.000 1.229 66 P CA 0.376 63.480 63.100 0.007 0.000 0.788 66 P CB 0.329 32.010 31.700 -0.032 0.000 1.072 67 E N 0.654 120.821 120.200 -0.055 0.000 2.434 67 E HA 0.043 4.392 4.350 -0.000 0.000 0.207 67 E C 0.156 176.740 176.600 -0.026 0.000 0.929 67 E CA 0.340 56.708 56.400 -0.053 0.000 1.001 67 E CB 0.761 30.411 29.700 -0.083 0.000 1.016 67 E HN 0.445 nan 8.360 nan 0.000 0.502 68 E N -0.613 119.581 120.200 -0.011 0.000 2.372 68 E HA 0.278 4.627 4.350 -0.000 0.000 0.279 68 E C -0.122 176.491 176.600 0.021 0.000 0.946 68 E CA -0.771 55.632 56.400 0.005 0.000 0.769 68 E CB 1.307 31.012 29.700 0.008 0.000 1.230 68 E HN -0.267 nan 8.360 nan 0.000 0.442 69 K N 0.655 121.070 120.400 0.024 0.000 2.314 69 K HA 0.147 4.467 4.320 -0.000 0.000 0.198 69 K C 0.111 176.734 176.600 0.039 0.000 1.045 69 K CA 0.807 57.112 56.287 0.030 0.000 0.988 69 K CB 0.280 32.794 32.500 0.022 0.000 0.783 69 K HN 0.539 nan 8.250 nan 0.000 0.484 70 Q N -1.342 118.484 119.800 0.043 0.000 2.501 70 Q HA 0.592 4.932 4.340 -0.000 0.000 0.288 70 Q C -0.587 175.466 176.000 0.088 0.000 1.051 70 Q CA -0.820 55.021 55.803 0.063 0.000 0.788 70 Q CB 2.870 31.631 28.738 0.039 0.000 1.469 70 Q HN 0.187 nan 8.270 nan 0.000 0.416 71 G N 0.732 109.622 108.800 0.150 0.000 2.353 71 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.424 71 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.424 71 G C -1.661 173.360 174.900 0.201 0.000 1.320 71 G CA -1.118 44.093 45.100 0.185 0.000 0.995 71 G HN 0.332 nan 8.290 nan 0.000 0.580 72 K N -0.433 120.029 120.400 0.104 0.000 2.154 72 K HA 0.564 4.884 4.320 -0.000 0.000 0.264 72 K C 0.158 176.588 176.600 -0.284 0.000 1.008 72 K CA -0.307 55.841 56.287 -0.233 0.000 0.937 72 K CB 1.376 33.647 32.500 -0.383 0.000 1.002 72 K HN 0.379 nan 8.250 nan 0.000 0.469 73 I N 2.712 122.968 120.570 -0.523 0.000 2.385 73 I HA 0.192 4.362 4.170 -0.000 0.000 0.294 73 I C -0.606 175.136 176.117 -0.625 0.000 0.988 73 I CA -0.593 60.427 61.300 -0.466 0.000 1.265 73 I CB 0.505 38.136 38.000 -0.616 0.000 1.388 73 I HN 0.425 nan 8.210 nan 0.000 0.480 74 Y N 2.729 122.844 120.300 -0.308 0.000 2.509 74 Y HA 0.313 4.862 4.550 -0.000 0.000 0.341 74 Y C 0.917 176.687 175.900 -0.217 0.000 1.038 74 Y CA -0.845 57.105 58.100 -0.249 0.000 1.089 74 Y CB 1.817 40.172 38.460 -0.176 0.000 1.241 74 Y HN 0.560 nan 8.280 nan 0.000 0.468 75 T N -2.009 112.535 114.554 -0.018 0.000 2.855 75 T HA 0.092 4.442 4.350 -0.000 0.000 0.314 75 T C 0.217 174.917 174.700 -0.000 0.000 1.077 75 T CA 0.040 62.132 62.100 -0.014 0.000 1.095 75 T CB 0.333 69.225 68.868 0.040 0.000 0.987 75 T HN 0.794 nan 8.240 nan 0.000 0.546 76 D N -0.171 120.226 120.400 -0.005 0.000 2.708 76 D HA -0.166 4.473 4.640 -0.000 0.000 0.236 76 D C -0.039 176.237 176.300 -0.039 0.000 1.146 76 D CA 1.620 55.613 54.000 -0.012 0.000 0.662 76 D CB -1.328 39.469 40.800 -0.005 0.000 1.059 76 D HN 1.124 nan 8.370 nan 0.000 0.428 77 T N -2.725 111.796 114.554 -0.055 0.000 2.900 77 T HA 0.559 4.909 4.350 -0.000 0.000 0.295 77 T C 0.004 174.645 174.700 -0.099 0.000 1.044 77 T CA -1.070 60.978 62.100 -0.086 0.000 0.995 77 T CB 1.786 70.609 68.868 -0.076 0.000 1.072 77 T HN 0.076 nan 8.240 nan 0.000 0.473 78 E N 1.483 121.583 120.200 -0.167 0.000 2.465 78 E HA 0.379 4.729 4.350 -0.000 0.000 0.260 78 E C -0.580 175.967 176.600 -0.087 0.000 0.980 78 E CA 0.134 56.403 56.400 -0.220 0.000 0.927 78 E CB 0.358 29.659 29.700 -0.665 0.000 0.934 78 E HN 0.447 nan 8.360 nan 0.000 0.459 79 L N 2.354 123.662 121.223 0.143 0.000 2.415 79 L HA 0.461 4.800 4.340 -0.000 0.000 0.256 79 L C -0.302 176.836 176.870 0.446 0.000 1.010 79 L CA -0.815 54.156 54.840 0.218 0.000 0.826 79 L CB 2.199 44.317 42.059 0.097 0.000 1.405 79 L HN 0.453 nan 8.230 nan 0.000 0.410 80 E N 1.693 122.099 120.200 0.342 0.000 2.256 80 E HA 0.698 5.047 4.350 -0.000 0.000 0.267 80 E C -1.423 175.228 176.600 0.085 0.000 0.892 80 E CA -0.734 55.855 56.400 0.316 0.000 0.775 80 E CB 3.336 33.194 29.700 0.264 0.000 1.207 80 E HN 0.349 nan 8.360 nan 0.000 0.420 81 I N 1.378 121.869 120.570 -0.131 0.000 2.608 81 I HA 0.330 4.500 4.170 -0.000 0.000 0.295 81 I C -0.581 175.215 176.117 -0.535 0.000 1.049 81 I CA -0.696 60.228 61.300 -0.626 0.000 1.063 81 I CB 2.116 39.246 38.000 -1.450 0.000 1.248 81 I HN 0.544 nan 8.210 nan 0.000 0.424 82 E N 4.305 124.188 120.200 -0.528 0.000 2.343 82 E HA 0.490 4.840 4.350 -0.000 0.000 0.278 82 E C -1.726 174.776 176.600 -0.163 0.000 0.910 82 E CA -0.774 55.527 56.400 -0.166 0.000 0.757 82 E CB 1.833 31.518 29.700 -0.025 0.000 1.218 82 E HN 0.197 nan 8.360 nan 0.000 0.435 83 F N 1.273 121.326 119.950 0.172 0.000 2.410 83 F HA 0.084 4.611 4.527 0.000 0.000 0.334 83 F C 1.720 177.541 175.800 0.035 0.000 1.134 83 F CA -0.200 57.877 58.000 0.128 0.000 1.227 83 F CB 1.621 40.725 39.000 0.174 0.000 1.194 83 F HN 0.513 nan 8.300 nan 0.000 0.571 84 V N -1.873 118.180 119.914 0.233 0.000 3.217 84 V HA 0.091 4.211 4.120 -0.000 0.000 0.264 84 V C 0.268 176.416 176.094 0.090 0.000 1.135 84 V CA 1.112 63.470 62.300 0.096 0.000 1.142 84 V CB -0.714 31.126 31.823 0.028 0.000 0.754 84 V HN 0.595 nan 8.190 nan 0.000 0.484 85 E N 1.135 121.408 120.200 0.122 0.000 2.343 85 E HA 0.640 4.990 4.350 -0.000 0.000 0.270 85 E C -0.950 175.693 176.600 0.072 0.000 0.895 85 E CA -0.573 55.865 56.400 0.063 0.000 0.767 85 E CB 2.776 32.487 29.700 0.019 0.000 1.248 85 E HN 0.725 nan 8.360 nan 0.000 0.440 86 K N -0.035 120.391 120.400 0.042 0.000 2.508 86 K HA 0.644 4.964 4.320 -0.000 0.000 0.260 86 K C -2.684 173.919 176.600 0.005 0.000 0.949 86 K CA -1.532 54.779 56.287 0.039 0.000 0.834 86 K CB 1.834 34.373 32.500 0.066 0.000 1.365 86 K HN 0.104 nan 8.250 nan 0.000 0.437 87 P HA 0.157 nan 4.420 nan 0.000 0.274 87 P C -0.636 176.658 177.300 -0.010 0.000 1.231 87 P CA -0.153 62.936 63.100 -0.018 0.000 0.790 87 P CB 0.860 32.542 31.700 -0.029 0.000 0.951 88 D N 0.329 120.721 120.400 -0.013 0.000 2.264 88 D HA -0.118 4.521 4.640 -0.000 0.000 0.208 88 D C 1.559 177.850 176.300 -0.014 0.000 0.966 88 D CA 1.087 55.080 54.000 -0.010 0.000 0.864 88 D CB -0.342 40.451 40.800 -0.010 0.000 0.933 88 D HN 0.459 nan 8.370 nan 0.000 0.499 89 c N -0.621 117.967 118.600 -0.020 0.000 2.562 89 c HA 0.601 5.171 4.570 -0.000 0.000 0.266 89 c C 1.235 175.304 174.090 -0.035 0.000 1.382 89 c CA -0.969 55.343 56.329 -0.028 0.000 1.742 89 c CB -1.242 41.249 42.510 -0.031 0.000 1.812 89 c HN 0.140 nan 8.230 nan 0.000 0.559 90 A N 0.946 123.750 122.820 -0.026 0.000 2.312 90 A HA 0.628 4.948 4.320 -0.000 0.000 0.328 90 A C 0.927 178.505 177.584 -0.010 0.000 1.158 90 A CA -0.228 51.792 52.037 -0.028 0.000 0.821 90 A CB 0.693 19.688 19.000 -0.008 0.000 1.170 90 A HN 0.290 nan 8.150 nan 0.000 0.490 91 E N 0.272 120.466 120.200 -0.011 0.000 2.385 91 E HA 0.046 4.395 4.350 -0.000 0.000 0.194 91 E C 0.556 177.173 176.600 0.027 0.000 1.013 91 E CA 1.180 57.583 56.400 0.005 0.000 0.866 91 E CB 0.275 29.975 29.700 0.000 0.000 0.832 91 E HN 0.714 nan 8.360 nan 0.000 0.500 92 S N -1.045 114.681 115.700 0.044 0.000 2.588 92 S HA 0.298 4.768 4.470 -0.000 0.000 0.269 92 S C 0.033 174.699 174.600 0.109 0.000 1.157 92 S CA -0.204 58.040 58.200 0.073 0.000 0.824 92 S CB 1.445 64.692 63.200 0.079 0.000 1.126 92 S HN -0.080 nan 8.310 nan 0.000 0.464 93 S N 0.107 115.895 115.700 0.147 0.000 2.602 93 S HA 0.299 4.768 4.470 -0.000 0.000 0.240 93 S C 0.240 175.014 174.600 0.291 0.000 0.992 93 S CA -0.490 57.851 58.200 0.234 0.000 0.971 93 S CB -0.429 62.933 63.200 0.270 0.000 0.855 93 S HN 0.801 nan 8.310 nan 0.000 0.481 94 K N 1.197 121.731 120.400 0.224 0.000 2.401 94 K HA 0.099 4.419 4.320 -0.000 0.000 0.278 94 K C -1.055 175.756 176.600 0.352 0.000 1.018 94 K CA -0.495 55.939 56.287 0.244 0.000 0.981 94 K CB 0.299 32.904 32.500 0.174 0.000 0.933 94 K HN 0.289 nan 8.250 nan 0.000 0.477 95 W N 4.496 125.797 121.300 0.003 0.000 2.266 95 W HA 0.241 4.900 4.660 -0.001 0.000 0.317 95 W C 0.004 176.640 176.519 0.194 0.000 1.310 95 W CA -0.442 56.921 57.345 0.029 0.000 1.207 95 W CB 0.439 29.780 29.460 -0.198 0.000 1.199 95 W HN 0.310 nan 8.180 nan 0.000 0.544 96 V N 1.862 121.952 119.914 0.293 0.000 3.181 96 V HA 0.619 4.739 4.120 -0.000 0.000 0.308 96 V C -0.905 175.133 176.094 -0.093 0.000 1.214 96 V CA -1.431 60.938 62.300 0.116 0.000 1.053 96 V CB 2.355 34.203 31.823 0.043 0.000 1.069 96 V HN 0.215 nan 8.190 nan 0.000 0.441 97 I N 2.036 122.419 120.570 -0.311 0.000 2.339 97 I HA 0.556 4.726 4.170 -0.000 0.000 0.290 97 I C -0.372 175.574 176.117 -0.285 0.000 0.994 97 I CA -0.611 60.439 61.300 -0.416 0.000 1.191 97 I CB 1.411 38.934 38.000 -0.795 0.000 1.343 97 I HN 0.489 nan 8.210 nan 0.000 0.458 98 V N 7.203 126.961 119.914 -0.259 0.000 2.378 98 V HA 0.374 4.493 4.120 -0.000 0.000 0.288 98 V C 0.089 176.092 176.094 -0.152 0.000 1.016 98 V CA -0.786 61.372 62.300 -0.237 0.000 0.840 98 V CB 2.079 33.698 31.823 -0.340 0.000 0.994 98 V HN 0.634 nan 8.190 nan 0.000 0.431 99 K N 4.821 125.156 120.400 -0.107 0.000 2.425 99 K HA 0.505 4.825 4.320 -0.000 0.000 0.259 99 K C -0.804 175.769 176.600 -0.046 0.000 0.978 99 K CA -0.387 55.859 56.287 -0.067 0.000 0.883 99 K CB 0.936 33.407 32.500 -0.049 0.000 1.110 99 K HN 0.835 nan 8.250 nan 0.000 0.436 100 D N 2.303 122.680 120.400 -0.038 0.000 3.484 100 D HA -0.016 4.624 4.640 -0.000 0.000 0.315 100 D C -0.608 175.681 176.300 -0.018 0.000 1.516 100 D CA -0.264 53.722 54.000 -0.023 0.000 0.755 100 D CB -0.180 40.609 40.800 -0.019 0.000 1.306 100 D HN 0.386 nan 8.370 nan 0.000 0.615 101 S N -2.022 113.667 115.700 -0.019 0.000 2.762 101 S HA 0.417 4.887 4.470 -0.000 0.000 0.217 101 S C 1.412 176.005 174.600 -0.012 0.000 0.752 101 S CA 0.357 58.548 58.200 -0.015 0.000 1.029 101 S CB -0.236 62.953 63.200 -0.018 0.000 1.502 101 S HN 0.819 nan 8.310 nan 0.000 0.510 102 G N 1.404 110.198 108.800 -0.010 0.000 2.530 102 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.247 102 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.247 102 G C -0.048 174.848 174.900 -0.006 0.000 1.067 102 G CA 0.821 45.918 45.100 -0.005 0.000 0.650 102 G HN 0.794 nan 8.290 nan 0.000 0.531 103 E N 1.416 121.609 120.200 -0.012 0.000 2.114 103 E HA 0.667 5.016 4.350 -0.000 0.000 0.266 103 E C 0.287 176.870 176.600 -0.029 0.000 0.896 103 E CA 0.112 56.504 56.400 -0.014 0.000 0.750 103 E CB 0.835 30.528 29.700 -0.012 0.000 1.121 103 E HN 0.808 nan 8.360 nan 0.000 0.413 104 A N 5.515 128.316 122.820 -0.032 0.000 2.440 104 A HA 0.413 4.732 4.320 -0.000 0.000 0.251 104 A C 0.351 177.894 177.584 -0.069 0.000 1.089 104 A CA -0.252 51.750 52.037 -0.059 0.000 0.779 104 A CB 0.233 19.196 19.000 -0.062 0.000 1.022 104 A HN 0.680 nan 8.150 nan 0.000 0.492 105 R N 1.135 121.576 120.500 -0.098 0.000 2.854 105 R HA 0.701 5.041 4.340 -0.000 0.000 0.271 105 R C -1.564 174.657 176.300 -0.131 0.000 0.996 105 R CA -0.818 55.222 56.100 -0.101 0.000 0.961 105 R CB 1.191 31.432 30.300 -0.098 0.000 1.182 105 R HN 0.268 nan 8.270 nan 0.000 0.479 106 V N 1.291 121.137 119.914 -0.113 0.000 2.461 106 V HA 0.613 4.732 4.120 -0.000 0.000 0.275 106 V C 0.240 176.221 176.094 -0.188 0.000 1.047 106 V CA -0.147 62.082 62.300 -0.118 0.000 0.955 106 V CB 0.569 32.347 31.823 -0.076 0.000 0.988 106 V HN 0.976 nan 8.190 nan 0.000 0.471 107 A N 5.551 128.266 122.820 -0.175 0.000 2.524 107 A HA 0.983 5.303 4.320 -0.000 0.000 0.286 107 A C -0.671 176.868 177.584 -0.076 0.000 1.203 107 A CA -0.785 51.166 52.037 -0.143 0.000 0.736 107 A CB 1.666 20.576 19.000 -0.150 0.000 1.322 107 A HN 0.907 nan 8.150 nan 0.000 0.424 108 I N -2.858 117.742 120.570 0.049 0.000 3.023 108 I HA 0.902 5.072 4.170 -0.000 0.000 0.312 108 I C 0.351 176.626 176.117 0.262 0.000 1.056 108 I CA -0.478 60.905 61.300 0.138 0.000 1.033 108 I CB 1.764 39.858 38.000 0.156 0.000 1.233 108 I HN 1.844 nan 8.210 nan 0.000 0.462 109 G N 1.144 110.070 108.800 0.210 0.000 2.785 109 G HA2 0.256 4.216 3.960 -0.000 0.000 0.686 109 G HA3 0.256 4.216 3.960 -0.000 0.000 0.686 109 G C -0.356 174.684 174.900 0.233 0.000 1.155 109 G CA -0.439 44.757 45.100 0.161 0.000 0.760 109 G HN 1.298 nan 8.290 nan 0.000 0.624 110 G N -0.197 108.689 108.800 0.144 0.000 2.773 110 G HA2 0.740 4.700 3.960 -0.000 0.000 0.186 110 G HA3 0.740 4.700 3.960 -0.000 0.000 0.186 110 G C 1.745 176.724 174.900 0.131 0.000 1.411 110 G CA 0.896 46.084 45.100 0.146 0.000 1.054 110 G HN 2.159 nan 8.290 nan 0.000 0.579 111 S N -0.834 114.918 115.700 0.086 0.000 2.440 111 S HA -0.107 4.363 4.470 -0.000 0.000 0.238 111 S C 1.524 176.145 174.600 0.035 0.000 1.010 111 S CA 1.916 60.156 58.200 0.065 0.000 0.972 111 S CB -0.251 62.976 63.200 0.046 0.000 0.774 111 S HN 0.626 nan 8.310 nan 0.000 0.501 112 E N 0.573 120.783 120.200 0.017 0.000 2.478 112 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 112 E C 0.581 177.144 176.600 -0.062 0.000 1.045 112 E CA 0.492 56.885 56.400 -0.012 0.000 0.868 112 E CB 0.102 29.798 29.700 -0.006 0.000 0.885 112 E HN 0.609 nan 8.360 nan 0.000 0.505 113 D N -0.594 119.737 120.400 -0.115 0.000 2.441 113 D HA 0.089 4.729 4.640 -0.000 0.000 0.210 113 D C 0.196 176.133 176.300 -0.606 0.000 1.102 113 D CA 0.366 54.168 54.000 -0.330 0.000 0.840 113 D CB 0.720 41.289 40.800 -0.384 0.000 0.990 113 D HN 0.145 nan 8.370 nan 0.000 0.505 114 H N -0.317 118.755 119.070 0.003 0.000 3.016 114 H HA 0.331 4.887 4.556 0.000 0.000 0.362 114 H C -2.588 172.740 175.328 -0.001 0.000 1.233 114 H CA -1.549 54.498 56.048 -0.003 0.000 1.124 114 H CB 1.611 31.370 29.762 -0.006 0.000 1.850 114 H HN -0.269 nan 8.280 nan 0.000 0.549 115 P HA 0.015 nan 4.420 nan 0.000 0.271 115 P C 0.898 178.236 177.300 0.063 0.000 1.220 115 P CA 0.125 63.264 63.100 0.065 0.000 0.768 115 P CB 1.024 32.752 31.700 0.047 0.000 0.848 116 Q N 3.579 123.407 119.800 0.046 0.000 2.118 116 Q HA -0.198 4.141 4.340 -0.000 0.000 0.211 116 Q C 2.140 178.156 176.000 0.026 0.000 0.998 116 Q CA 2.653 58.478 55.803 0.037 0.000 0.872 116 Q CB -1.200 27.554 28.738 0.027 0.000 0.925 116 Q HN 0.677 nan 8.270 nan 0.000 0.414 117 G N -0.725 108.087 108.800 0.021 0.000 2.535 117 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 117 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 117 G C 0.941 175.844 174.900 0.006 0.000 1.122 117 G CA 0.769 45.877 45.100 0.013 0.000 0.769 117 G HN 0.460 nan 8.290 nan 0.000 0.549 118 E N -0.697 119.507 120.200 0.007 0.000 2.250 118 E HA 0.168 4.518 4.350 -0.000 0.000 0.192 118 E C 0.592 177.165 176.600 -0.045 0.000 0.986 118 E CA -0.330 56.061 56.400 -0.015 0.000 0.849 118 E CB 0.155 29.850 29.700 -0.008 0.000 0.797 118 E HN 0.323 nan 8.360 nan 0.000 0.482 119 L N 1.696 122.902 121.223 -0.029 0.000 2.397 119 L HA 0.149 4.489 4.340 -0.000 0.000 0.271 119 L C -0.237 176.616 176.870 -0.028 0.000 1.148 119 L CA -0.443 54.368 54.840 -0.048 0.000 0.825 119 L CB 1.143 43.196 42.059 -0.009 0.000 1.117 119 L HN -0.148 nan 8.230 nan 0.000 0.456 120 V N 3.924 123.813 119.914 -0.042 0.000 2.313 120 V HA 0.333 4.453 4.120 -0.000 0.000 0.278 120 V C 0.276 176.437 176.094 0.112 0.000 1.017 120 V CA -0.925 61.391 62.300 0.026 0.000 0.823 120 V CB 1.071 32.908 31.823 0.024 0.000 1.010 120 V HN 0.640 nan 8.190 nan 0.000 0.443 121 R N 2.831 123.382 120.500 0.084 0.000 2.734 121 R HA 0.644 4.983 4.340 -0.000 0.000 0.266 121 R C 0.663 177.001 176.300 0.063 0.000 1.044 121 R CA 0.635 56.768 56.100 0.055 0.000 1.128 121 R CB 0.712 31.006 30.300 -0.011 0.000 1.010 121 R HN 1.031 nan 8.270 nan 0.000 0.461 122 G N 0.498 109.219 108.800 -0.133 0.000 2.356 122 G HA2 0.250 4.209 3.960 -0.000 0.000 0.288 122 G HA3 0.250 4.209 3.960 -0.000 0.000 0.288 122 G C -1.757 172.699 174.900 -0.739 0.000 1.302 122 G CA -0.938 43.880 45.100 -0.470 0.000 0.887 122 G HN 0.291 nan 8.290 nan 0.000 0.521 123 F N -0.822 118.759 119.950 -0.615 0.000 2.593 123 F HA 0.812 5.338 4.527 -0.001 0.000 0.320 123 F C -0.093 175.448 175.800 -0.432 0.000 1.060 123 F CA -0.659 57.154 58.000 -0.310 0.000 0.940 123 F CB 2.071 40.989 39.000 -0.137 0.000 1.268 123 F HN 0.382 nan 8.300 nan 0.000 0.475 124 F N 1.053 121.146 119.950 0.238 0.000 2.408 124 F HA 0.636 5.164 4.527 0.001 0.000 0.325 124 F C -0.136 175.728 175.800 0.108 0.000 1.082 124 F CA -0.563 57.570 58.000 0.222 0.000 1.032 124 F CB 1.404 40.565 39.000 0.269 0.000 1.259 124 F HN 0.173 nan 8.300 nan 0.000 0.503 125 K N 1.618 122.193 120.400 0.290 0.000 2.532 125 K HA 0.570 4.889 4.320 -0.000 0.000 0.265 125 K C -1.595 175.068 176.600 0.106 0.000 0.948 125 K CA -0.728 55.629 56.287 0.117 0.000 0.842 125 K CB 2.872 35.408 32.500 0.061 0.000 1.392 125 K HN 0.426 nan 8.250 nan 0.000 0.436 126 I N 2.474 123.041 120.570 -0.005 0.000 2.339 126 I HA 0.242 4.411 4.170 -0.000 0.000 0.290 126 I C -0.256 175.906 176.117 0.076 0.000 0.994 126 I CA -0.657 60.651 61.300 0.014 0.000 1.191 126 I CB 1.382 39.259 38.000 -0.205 0.000 1.343 126 I HN 0.341 nan 8.210 nan 0.000 0.458 127 E N 5.560 125.853 120.200 0.155 0.000 2.207 127 E HA 0.365 4.714 4.350 -0.000 0.000 0.270 127 E C -0.791 175.930 176.600 0.201 0.000 0.927 127 E CA -0.987 55.498 56.400 0.142 0.000 0.799 127 E CB 2.382 32.143 29.700 0.102 0.000 1.172 127 E HN 0.362 nan 8.360 nan 0.000 0.404 128 K N 1.686 122.161 120.400 0.125 0.000 2.322 128 K HA 0.169 4.489 4.320 -0.000 0.000 0.283 128 K C -0.384 176.171 176.600 -0.074 0.000 1.042 128 K CA -0.383 55.889 56.287 -0.026 0.000 0.958 128 K CB 0.399 32.868 32.500 -0.051 0.000 0.984 128 K HN 0.117 nan 8.250 nan 0.000 0.473 129 L N 4.910 126.034 121.223 -0.164 0.000 2.825 129 L HA 0.327 4.667 4.340 -0.000 0.000 0.236 129 L C 0.093 176.883 176.870 -0.135 0.000 1.301 129 L CA 0.739 55.519 54.840 -0.100 0.000 0.977 129 L CB 0.290 42.310 42.059 -0.064 0.000 1.300 129 L HN 0.990 nan 8.230 nan 0.000 0.486 130 G N 0.652 109.377 108.800 -0.126 0.000 2.545 130 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 130 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 130 G C 0.428 175.231 174.900 -0.162 0.000 1.314 130 G CA 0.019 45.052 45.100 -0.113 0.000 0.906 130 G HN 0.687 nan 8.290 nan 0.000 0.563 131 S N -0.882 114.738 115.700 -0.133 0.000 2.524 131 S HA 0.436 4.905 4.470 -0.000 0.000 0.215 131 S C 1.777 176.288 174.600 -0.149 0.000 0.986 131 S CA 0.837 58.956 58.200 -0.135 0.000 0.911 131 S CB 0.285 63.435 63.200 -0.082 0.000 0.805 131 S HN 0.735 nan 8.310 nan 0.000 0.501 132 L N 0.966 122.100 121.223 -0.148 0.000 2.766 132 L HA 0.635 4.975 4.340 -0.000 0.000 0.242 132 L C 0.645 177.425 176.870 -0.149 0.000 1.136 132 L CA 0.096 54.866 54.840 -0.117 0.000 0.933 132 L CB 0.577 42.593 42.059 -0.072 0.000 1.241 132 L HN 0.470 nan 8.230 nan 0.000 0.522 133 A N -1.486 121.176 122.820 -0.262 0.000 2.599 133 A HA 0.736 5.056 4.320 -0.000 0.000 0.290 133 A C -2.029 175.291 177.584 -0.441 0.000 1.101 133 A CA -0.378 51.508 52.037 -0.251 0.000 0.674 133 A CB 1.165 20.085 19.000 -0.133 0.000 1.277 133 A HN -0.019 nan 8.150 nan 0.000 0.419 134 Y N -0.110 120.123 120.300 -0.111 0.000 2.669 134 Y HA 0.704 5.253 4.550 -0.001 0.000 0.335 134 Y C 0.138 175.993 175.900 -0.075 0.000 1.116 134 Y CA -0.541 57.526 58.100 -0.055 0.000 1.081 134 Y CB 2.255 40.717 38.460 0.004 0.000 1.297 134 Y HN 0.832 nan 8.280 nan 0.000 0.484 135 K N 0.503 121.019 120.400 0.193 0.000 2.532 135 K HA 0.724 5.044 4.320 -0.000 0.000 0.265 135 K C -2.196 174.525 176.600 0.202 0.000 0.948 135 K CA -0.826 55.544 56.287 0.137 0.000 0.842 135 K CB 1.933 34.507 32.500 0.123 0.000 1.392 135 K HN 0.584 nan 8.250 nan 0.000 0.436 136 L N 1.958 123.324 121.223 0.237 0.000 2.343 136 L HA 0.682 5.022 4.340 -0.000 0.000 0.275 136 L C -0.171 176.896 176.870 0.329 0.000 1.056 136 L CA -1.220 53.803 54.840 0.306 0.000 0.804 136 L CB 1.685 43.969 42.059 0.375 0.000 1.203 136 L HN 0.654 nan 8.230 nan 0.000 0.440 137 V N -0.708 119.415 119.914 0.348 0.000 3.078 137 V HA 0.600 4.720 4.120 -0.000 0.000 0.311 137 V C -1.416 174.887 176.094 0.349 0.000 1.138 137 V CA -0.820 61.660 62.300 0.301 0.000 1.007 137 V CB 2.262 34.191 31.823 0.177 0.000 1.045 137 V HN 0.542 nan 8.190 nan 0.000 0.432 138 F N 2.715 122.706 119.950 0.069 0.000 2.493 138 F HA 0.783 5.310 4.527 0.000 0.000 0.329 138 F C -0.254 175.496 175.800 -0.083 0.000 1.126 138 F CA -0.782 57.130 58.000 -0.147 0.000 0.937 138 F CB 1.326 40.154 39.000 -0.287 0.000 1.146 138 F HN 0.781 nan 8.300 nan 0.000 0.442 139 c N 7.777 125.908 118.600 -0.782 0.000 2.258 139 c HA 0.448 5.018 4.570 -0.000 0.000 0.321 139 c C -2.284 171.415 174.090 -0.652 0.000 1.168 139 c CA -1.565 54.474 56.329 -0.483 0.000 1.531 139 c CB 0.176 42.538 42.510 -0.247 0.000 2.095 139 c HN 0.590 nan 8.230 nan 0.000 0.449 140 P HA 0.057 nan 4.420 nan 0.000 0.268 140 P C 0.897 178.120 177.300 -0.128 0.000 1.208 140 P CA 0.066 63.059 63.100 -0.178 0.000 0.777 140 P CB 0.824 32.533 31.700 0.014 0.000 0.875 141 K N 1.645 122.001 120.400 -0.075 0.000 1.984 141 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 141 K C 1.952 178.545 176.600 -0.011 0.000 1.046 141 K CA 2.119 58.388 56.287 -0.029 0.000 0.934 141 K CB -0.497 31.995 32.500 -0.013 0.000 0.717 141 K HN 0.528 nan 8.250 nan 0.000 0.438 142 S N 0.519 116.218 115.700 -0.003 0.000 2.382 142 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 142 S C 1.313 175.913 174.600 -0.001 0.000 1.027 142 S CA 1.318 59.519 58.200 0.003 0.000 0.991 142 S CB -0.320 62.885 63.200 0.009 0.000 0.823 142 S HN 0.299 nan 8.310 nan 0.000 0.469 143 D N 2.574 122.971 120.400 -0.004 0.000 2.982 143 D HA 0.156 4.795 4.640 -0.000 0.000 0.238 143 D C -0.729 175.561 176.300 -0.015 0.000 1.168 143 D CA 0.028 54.026 54.000 -0.005 0.000 0.947 143 D CB -0.562 40.240 40.800 0.002 0.000 1.147 143 D HN 0.278 nan 8.370 nan 0.000 0.450 144 S N 0.105 115.798 115.700 -0.013 0.000 2.671 144 S HA 0.325 4.795 4.470 -0.000 0.000 0.331 144 S C 1.194 175.785 174.600 -0.014 0.000 1.182 144 S CA 0.258 58.449 58.200 -0.016 0.000 1.276 144 S CB 0.297 63.491 63.200 -0.010 0.000 1.360 144 S HN 0.570 nan 8.310 nan 0.000 0.563 145 G N 1.037 109.826 108.800 -0.018 0.000 2.207 145 G HA2 0.073 4.033 3.960 -0.000 0.000 0.193 145 G HA3 0.073 4.033 3.960 -0.000 0.000 0.193 145 G C -0.214 174.681 174.900 -0.008 0.000 1.050 145 G CA -0.071 45.022 45.100 -0.013 0.000 0.780 145 G HN 0.868 nan 8.290 nan 0.000 0.504 146 S N -1.321 114.372 115.700 -0.012 0.000 2.583 146 S HA 0.587 5.057 4.470 -0.000 0.000 0.294 146 S C -0.748 173.847 174.600 -0.008 0.000 1.121 146 S CA 0.105 58.304 58.200 -0.002 0.000 0.910 146 S CB 0.629 63.834 63.200 0.008 0.000 1.102 146 S HN 1.020 nan 8.310 nan 0.000 0.451 147 c N 3.021 121.625 118.600 0.008 0.000 2.563 147 c HA 0.861 5.431 4.570 -0.000 0.000 0.314 147 c C 0.242 174.371 174.090 0.064 0.000 1.199 147 c CA -0.681 55.658 56.329 0.016 0.000 1.564 147 c CB 1.422 43.936 42.510 0.007 0.000 2.173 147 c HN 0.863 nan 8.230 nan 0.000 0.485 148 S N 1.336 117.101 115.700 0.108 0.000 2.525 148 S HA 0.410 4.880 4.470 -0.000 0.000 0.290 148 S C -0.617 174.083 174.600 0.166 0.000 1.152 148 S CA -0.463 57.814 58.200 0.128 0.000 1.072 148 S CB 0.751 64.032 63.200 0.136 0.000 1.027 148 S HN 0.703 nan 8.310 nan 0.000 0.500 149 D N 1.455 121.945 120.400 0.149 0.000 2.362 149 D HA 0.257 4.897 4.640 -0.000 0.000 0.242 149 D C -0.017 176.409 176.300 0.209 0.000 1.132 149 D CA 0.094 54.201 54.000 0.177 0.000 0.907 149 D CB 0.528 41.418 40.800 0.150 0.000 1.195 149 D HN 0.339 nan 8.370 nan 0.000 0.429 150 I N 1.154 121.883 120.570 0.265 0.000 2.331 150 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 150 I C 1.037 177.315 176.117 0.268 0.000 0.998 150 I CA -0.067 61.406 61.300 0.288 0.000 1.267 150 I CB 1.372 39.616 38.000 0.406 0.000 1.386 150 I HN 0.261 nan 8.210 nan 0.000 0.476 151 G N 6.577 115.486 108.800 0.182 0.000 3.015 151 G HA2 0.672 4.632 3.960 -0.000 0.000 0.281 151 G HA3 0.672 4.632 3.960 -0.000 0.000 0.281 151 G C -1.053 173.832 174.900 -0.023 0.000 1.386 151 G CA -0.527 44.660 45.100 0.146 0.000 0.959 151 G HN 0.270 nan 8.290 nan 0.000 0.522 152 I N 1.053 121.535 120.570 -0.147 0.000 2.412 152 I HA 0.295 4.464 4.170 -0.000 0.000 0.296 152 I C -0.725 175.134 176.117 -0.430 0.000 0.987 152 I CA -1.077 59.944 61.300 -0.465 0.000 1.180 152 I CB 1.535 38.983 38.000 -0.921 0.000 1.340 152 I HN 0.426 nan 8.210 nan 0.000 0.455 153 N N 5.873 124.346 118.700 -0.377 0.000 2.527 153 N HA 0.187 4.927 4.740 -0.000 0.000 0.236 153 N C -1.267 174.077 175.510 -0.277 0.000 0.999 153 N CA -0.289 52.635 53.050 -0.209 0.000 0.935 153 N CB 0.148 38.563 38.487 -0.121 0.000 1.132 153 N HN 0.207 nan 8.380 nan 0.000 0.511 154 Y N 2.391 122.666 120.300 -0.042 0.000 2.531 154 Y HA 0.168 4.718 4.550 -0.001 0.000 0.347 154 Y C 1.014 176.896 175.900 -0.030 0.000 1.024 154 Y CA 0.016 58.093 58.100 -0.039 0.000 1.306 154 Y CB 0.707 39.151 38.460 -0.028 0.000 1.149 154 Y HN 0.520 nan 8.280 nan 0.000 0.527 155 E N 2.320 122.555 120.200 0.058 0.000 3.640 155 E HA 0.208 4.558 4.350 -0.000 0.000 0.157 155 E C 0.855 177.465 176.600 0.016 0.000 0.974 155 E CA 0.357 56.778 56.400 0.035 0.000 1.465 155 E CB -0.070 29.633 29.700 0.006 0.000 1.098 155 E HN 0.753 nan 8.360 nan 0.000 0.414 156 G N 1.969 110.787 108.800 0.031 0.000 2.253 156 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.251 156 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.251 156 G C 1.203 176.097 174.900 -0.011 0.000 0.998 156 G CA 0.439 45.548 45.100 0.015 0.000 0.621 156 G HN 0.380 nan 8.290 nan 0.000 0.524 157 R N 0.390 120.869 120.500 -0.035 0.000 2.437 157 R HA 0.314 4.654 4.340 -0.000 0.000 0.257 157 R C 0.917 177.152 176.300 -0.109 0.000 0.927 157 R CA 0.029 56.092 56.100 -0.062 0.000 1.078 157 R CB 0.115 30.378 30.300 -0.061 0.000 1.161 157 R HN 0.349 nan 8.270 nan 0.000 0.529 158 R N 1.336 121.748 120.500 -0.146 0.000 2.879 158 R HA -0.159 4.181 4.340 -0.000 0.000 0.241 158 R C -0.496 175.630 176.300 -0.290 0.000 0.845 158 R CA 0.819 56.745 56.100 -0.291 0.000 0.599 158 R CB -1.840 28.311 30.300 -0.249 0.000 1.213 158 R HN 0.243 nan 8.270 nan 0.000 0.510 159 S N 0.088 115.637 115.700 -0.252 0.000 2.616 159 S HA 0.571 5.041 4.470 -0.000 0.000 0.277 159 S C 0.191 174.646 174.600 -0.241 0.000 1.234 159 S CA -1.185 56.888 58.200 -0.211 0.000 1.028 159 S CB 1.595 64.705 63.200 -0.149 0.000 0.988 159 S HN 0.213 nan 8.310 nan 0.000 0.522 160 L N 2.581 123.680 121.223 -0.207 0.000 2.331 160 L HA 0.591 4.931 4.340 -0.000 0.000 0.278 160 L C 0.180 176.989 176.870 -0.102 0.000 1.106 160 L CA 0.144 54.888 54.840 -0.160 0.000 0.824 160 L CB 1.127 43.113 42.059 -0.122 0.000 1.142 160 L HN 0.784 nan 8.230 nan 0.000 0.443 161 V N 1.148 121.030 119.914 -0.054 0.000 3.182 161 V HA 0.623 4.742 4.120 -0.000 0.000 0.308 161 V C -0.982 175.131 176.094 0.031 0.000 1.240 161 V CA -1.158 61.125 62.300 -0.028 0.000 1.063 161 V CB 2.072 33.869 31.823 -0.043 0.000 1.076 161 V HN 0.351 nan 8.190 nan 0.000 0.446 162 L N 2.668 123.906 121.223 0.026 0.000 2.292 162 L HA 0.602 4.941 4.340 -0.000 0.000 0.284 162 L C 0.303 177.209 176.870 0.060 0.000 1.065 162 L CA -0.090 54.789 54.840 0.065 0.000 0.806 162 L CB 1.024 43.110 42.059 0.044 0.000 1.175 162 L HN 0.681 nan 8.230 nan 0.000 0.431 163 K N 2.137 122.587 120.400 0.084 0.000 2.118 163 K HA 0.349 4.669 4.320 -0.000 0.000 0.267 163 K C 0.816 177.457 176.600 0.068 0.000 0.991 163 K CA -0.264 56.066 56.287 0.073 0.000 0.916 163 K CB 1.535 34.088 32.500 0.088 0.000 1.041 163 K HN 0.519 nan 8.250 nan 0.000 0.455 164 S N 0.238 115.971 115.700 0.054 0.000 2.436 164 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 164 S C 1.013 175.642 174.600 0.049 0.000 1.014 164 S CA 0.492 58.720 58.200 0.048 0.000 0.950 164 S CB 0.183 63.405 63.200 0.037 0.000 0.784 164 S HN 0.635 nan 8.310 nan 0.000 0.504 165 S N 0.487 116.218 115.700 0.053 0.000 2.704 165 S HA 0.309 4.779 4.470 -0.000 0.000 0.305 165 S C -0.975 173.662 174.600 0.061 0.000 1.107 165 S CA -0.786 57.444 58.200 0.051 0.000 0.993 165 S CB 0.887 64.114 63.200 0.045 0.000 1.110 165 S HN 0.099 nan 8.310 nan 0.000 0.534 166 D N 1.503 121.937 120.400 0.057 0.000 2.587 166 D HA 0.150 4.790 4.640 -0.000 0.000 0.233 166 D C 0.050 176.386 176.300 0.061 0.000 1.213 166 D CA 0.020 54.058 54.000 0.064 0.000 0.827 166 D CB 0.140 40.974 40.800 0.056 0.000 1.006 166 D HN 0.677 nan 8.370 nan 0.000 0.490 167 D N -0.581 119.856 120.400 0.062 0.000 2.431 167 D HA -0.017 4.623 4.640 -0.000 0.000 0.213 167 D C 0.566 176.910 176.300 0.073 0.000 1.130 167 D CA -0.083 53.952 54.000 0.058 0.000 0.834 167 D CB 0.600 41.428 40.800 0.046 0.000 0.985 167 D HN -0.074 nan 8.370 nan 0.000 0.504 168 V N 1.424 121.393 119.914 0.092 0.000 2.864 168 V HA 0.236 4.356 4.120 -0.000 0.000 0.378 168 V C -2.502 173.683 176.094 0.152 0.000 1.346 168 V CA -1.047 61.324 62.300 0.118 0.000 1.328 168 V CB 0.718 32.611 31.823 0.116 0.000 1.361 168 V HN 0.064 nan 8.190 nan 0.000 0.641 169 P HA 0.197 nan 4.420 nan 0.000 0.274 169 P C -0.616 176.845 177.300 0.269 0.000 1.237 169 P CA -0.269 62.946 63.100 0.192 0.000 0.793 169 P CB 1.252 33.043 31.700 0.151 0.000 0.977 170 F N 3.417 123.435 119.950 0.113 0.000 2.438 170 F HA 0.246 4.773 4.527 -0.001 0.000 0.360 170 F C 0.481 176.341 175.800 0.100 0.000 1.118 170 F CA -1.127 56.939 58.000 0.109 0.000 1.164 170 F CB 0.083 39.145 39.000 0.103 0.000 1.131 170 F HN 0.158 nan 8.300 nan 0.000 0.527 171 R N 6.195 126.718 120.500 0.039 0.000 2.248 171 R HA 0.500 4.840 4.340 -0.000 0.000 0.328 171 R C -0.513 175.548 176.300 -0.399 0.000 1.067 171 R CA -0.488 55.533 56.100 -0.133 0.000 0.924 171 R CB 0.903 31.195 30.300 -0.014 0.000 1.013 171 R HN 0.562 nan 8.270 nan 0.000 0.454 172 V N 0.300 119.950 119.914 -0.439 0.000 3.155 172 V HA 0.845 4.964 4.120 -0.000 0.000 0.313 172 V C -0.173 175.673 176.094 -0.413 0.000 1.162 172 V CA -0.877 61.099 62.300 -0.540 0.000 1.048 172 V CB 2.164 33.551 31.823 -0.726 0.000 1.092 172 V HN 0.479 nan 8.190 nan 0.000 0.447 173 V N -1.530 118.090 119.914 -0.490 0.000 3.159 173 V HA 0.770 4.890 4.120 -0.000 0.000 0.308 173 V C -1.200 174.514 176.094 -0.634 0.000 1.190 173 V CA -0.766 61.275 62.300 -0.431 0.000 1.037 173 V CB 1.885 33.653 31.823 -0.092 0.000 1.060 173 V HN 0.849 nan 8.190 nan 0.000 0.437 174 F N 1.021 121.001 119.950 0.049 0.000 2.436 174 F HA 0.822 5.348 4.527 -0.001 0.000 0.340 174 F C 0.040 175.962 175.800 0.203 0.000 1.113 174 F CA -0.926 57.118 58.000 0.073 0.000 1.022 174 F CB 2.033 40.937 39.000 -0.160 0.000 1.128 174 F HN 0.367 nan 8.300 nan 0.000 0.466 175 V N 3.099 123.300 119.914 0.479 0.000 2.444 175 V HA 0.328 4.448 4.120 -0.000 0.000 0.294 175 V C -0.200 176.182 176.094 0.481 0.000 1.022 175 V CA -1.352 61.216 62.300 0.447 0.000 0.850 175 V CB 1.656 33.708 31.823 0.382 0.000 0.992 175 V HN 0.675 nan 8.190 nan 0.000 0.426 176 K N 5.683 126.309 120.400 0.376 0.000 2.322 176 K HA 0.394 4.713 4.320 -0.000 0.000 0.283 176 K C -2.420 174.240 176.600 0.100 0.000 1.042 176 K CA -1.319 55.035 56.287 0.111 0.000 0.958 176 K CB 1.109 33.660 32.500 0.085 0.000 0.984 176 K HN 0.378 nan 8.250 nan 0.000 0.473 177 P HA 0.009 nan 4.420 nan 0.000 0.272 177 P C -1.126 176.206 177.300 0.055 0.000 1.240 177 P CA -0.236 62.894 63.100 0.049 0.000 0.791 177 P CB 0.433 32.004 31.700 -0.215 0.000 0.978 178 R N 0.484 121.044 120.500 0.101 0.000 2.410 178 R HA 0.594 4.933 4.340 -0.000 0.000 0.288 178 R C -0.103 176.210 176.300 0.022 0.000 1.051 178 R CA -0.300 55.835 56.100 0.058 0.000 1.021 178 R CB 0.447 30.790 30.300 0.072 0.000 1.032 178 R HN 0.628 nan 8.270 nan 0.000 0.481 179 S N 0.531 116.232 115.700 0.001 0.000 3.629 179 S HA 0.855 5.325 4.470 -0.000 0.000 0.319 179 S C 0.290 174.883 174.600 -0.012 0.000 1.149 179 S CA -0.092 58.100 58.200 -0.013 0.000 1.099 179 S CB 1.328 64.505 63.200 -0.038 0.000 1.433 179 S HN 0.849 nan 8.310 nan 0.000 0.736 180 G N 0.446 109.233 108.800 -0.022 0.000 2.229 180 G HA2 0.168 4.128 3.960 -0.000 0.000 0.089 180 G HA3 0.168 4.128 3.960 -0.000 0.000 0.089 180 G C 0.598 175.484 174.900 -0.024 0.000 0.832 180 G CA 0.421 45.509 45.100 -0.020 0.000 1.234 180 G HN 0.924 nan 8.290 nan 0.000 0.466 181 S N 0.754 116.443 115.700 -0.018 0.000 2.527 181 S HA 0.371 4.841 4.470 -0.000 0.000 0.222 181 S C 0.426 175.013 174.600 -0.022 0.000 0.985 181 S CA 1.363 59.552 58.200 -0.019 0.000 0.921 181 S CB 0.174 63.366 63.200 -0.014 0.000 0.772 181 S HN 0.610 nan 8.310 nan 0.000 0.529 182 E N -0.447 119.740 120.200 -0.022 0.000 2.393 182 E HA 0.140 4.490 4.350 -0.000 0.000 0.282 182 E C -1.879 174.706 176.600 -0.024 0.000 1.096 182 E CA -0.286 56.099 56.400 -0.024 0.000 0.866 182 E CB 0.901 30.591 29.700 -0.018 0.000 1.232 182 E HN -0.067 nan 8.360 nan 0.000 0.431 183 T N 2.882 117.418 114.554 -0.029 0.000 3.331 183 T HA 0.185 4.534 4.350 -0.000 0.000 0.381 183 T C -0.799 173.887 174.700 -0.025 0.000 1.656 183 T CA -0.498 61.584 62.100 -0.030 0.000 1.453 183 T CB 0.356 69.194 68.868 -0.050 0.000 1.066 183 T HN 0.326 nan 8.240 nan 0.000 0.655 184 E N 2.813 123.005 120.200 -0.014 0.000 2.734 184 E HA 0.147 4.497 4.350 -0.000 0.000 0.235 184 E C 0.307 176.901 176.600 -0.009 0.000 1.107 184 E CA 0.159 56.553 56.400 -0.010 0.000 0.951 184 E CB -0.086 29.611 29.700 -0.004 0.000 0.955 184 E HN 0.661 nan 8.360 nan 0.000 0.515 185 S N 0.000 115.692 115.700 -0.013 0.000 2.498 185 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 185 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 185 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 185 S HN 0.000 nan 8.310 nan 0.000 0.517