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 2g27_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSX XXLGGQIVLG GSDPQHYEGN FHYINLIKTG VWQIQMKGVS DATA SEQUENCE VGSSTLLcED GcLALVDTGA SYISGSTSSI EKLMEALGAK KRLFDYVVKc DATA SEQUENCE NEGPTLPDIS FHLGGKEYTL TSADYVFQES YSSKKLcTLA IHAMDIPPPT DATA SEQUENCE GPTWALGATF IRKFYTEFDR RNNRIGFALA R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.591 174.600 -0.015 0.000 1.055 3 S CA 0.000 58.203 58.200 0.005 0.000 1.107 3 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 4 S N 1.155 116.843 115.700 -0.021 0.000 2.502 4 S HA 0.812 5.282 4.470 -0.000 0.000 0.304 4 S C -0.826 173.733 174.600 -0.069 0.000 1.097 4 S CA -0.685 57.488 58.200 -0.045 0.000 1.045 4 S CB 1.404 64.602 63.200 -0.003 0.000 1.019 4 S HN 0.500 nan 8.310 nan 0.000 0.481 5 V N 4.679 124.509 119.914 -0.140 0.000 2.347 5 V HA 0.347 4.467 4.120 -0.000 0.000 0.280 5 V C -0.204 175.834 176.094 -0.093 0.000 1.021 5 V CA -0.912 61.305 62.300 -0.139 0.000 0.847 5 V CB 0.849 32.486 31.823 -0.309 0.000 0.990 5 V HN 0.820 nan 8.190 nan 0.000 0.444 6 I N 6.166 126.722 120.570 -0.023 0.000 2.556 6 I HA 0.236 4.406 4.170 -0.000 0.000 0.284 6 I C 0.247 176.368 176.117 0.006 0.000 1.114 6 I CA 0.304 61.604 61.300 0.001 0.000 1.418 6 I CB 0.474 38.485 38.000 0.018 0.000 1.394 6 I HN 0.401 nan 8.210 nan 0.000 0.552 7 L N 5.157 126.381 121.223 0.002 0.000 2.313 7 L HA 0.554 4.894 4.340 -0.000 0.000 0.268 7 L C 0.238 177.032 176.870 -0.126 0.000 1.010 7 L CA -0.613 54.213 54.840 -0.023 0.000 0.814 7 L CB 2.064 44.155 42.059 0.053 0.000 1.304 7 L HN 0.494 nan 8.230 nan 0.000 0.441 8 T N 0.832 115.174 114.554 -0.354 0.000 2.856 8 T HA 0.246 4.596 4.350 -0.000 0.000 0.283 8 T C -0.637 173.698 174.700 -0.609 0.000 1.008 8 T CA -0.541 61.261 62.100 -0.498 0.000 0.997 8 T CB 1.353 69.779 68.868 -0.738 0.000 0.992 8 T HN 0.550 nan 8.240 nan 0.000 0.454 9 N N 2.035 120.460 118.700 -0.459 0.000 2.446 9 N HA 0.273 5.013 4.740 -0.000 0.000 0.265 9 N C -1.521 173.830 175.510 -0.266 0.000 0.975 9 N CA -0.477 52.202 53.050 -0.619 0.000 0.928 9 N CB 0.767 38.846 38.487 -0.681 0.000 1.160 9 N HN 0.537 nan 8.380 nan 0.000 0.495 10 Y N 5.899 126.017 120.300 -0.303 0.000 2.454 10 Y HA 0.252 4.802 4.550 -0.000 0.000 0.345 10 Y C 0.128 175.980 175.900 -0.080 0.000 0.970 10 Y CA -0.517 57.539 58.100 -0.073 0.000 1.204 10 Y CB 0.208 38.739 38.460 0.117 0.000 1.122 10 Y HN 0.677 nan 8.280 nan 0.000 0.514 11 M N 5.350 124.763 119.600 -0.311 0.000 2.140 11 M HA -0.338 4.142 4.480 -0.000 0.000 0.191 11 M C 0.054 176.308 176.300 -0.076 0.000 0.454 11 M CA 1.348 56.490 55.300 -0.263 0.000 0.403 11 M CB -1.150 31.166 32.600 -0.473 0.000 1.031 11 M HN 0.670 nan 8.290 nan 0.000 0.937 12 D N -1.341 119.020 120.400 -0.064 0.000 2.845 12 D HA -0.216 4.424 4.640 -0.000 0.000 0.229 12 D C 1.198 177.651 176.300 0.254 0.000 1.170 12 D CA 1.915 55.970 54.000 0.090 0.000 0.717 12 D CB -0.781 40.144 40.800 0.209 0.000 1.073 12 D HN 0.901 nan 8.370 nan 0.000 0.424 13 T N -5.011 109.606 114.554 0.105 0.000 2.986 13 T HA 0.205 4.554 4.350 -0.000 0.000 0.264 13 T C 0.491 175.278 174.700 0.146 0.000 0.964 13 T CA -0.239 61.970 62.100 0.182 0.000 0.895 13 T CB 0.754 69.678 68.868 0.095 0.000 1.163 13 T HN 0.101 nan 8.240 nan 0.000 0.517 14 Q N 0.479 120.321 119.800 0.071 0.000 2.269 14 Q HA 0.433 4.773 4.340 -0.000 0.000 0.263 14 Q C -2.118 173.800 176.000 -0.138 0.000 0.983 14 Q CA -0.634 55.244 55.803 0.125 0.000 0.777 14 Q CB 2.135 31.135 28.738 0.435 0.000 1.273 14 Q HN 0.418 nan 8.270 nan 0.000 0.440 15 Y N 2.577 122.724 120.300 -0.254 0.000 2.402 15 Y HA 0.360 4.910 4.550 -0.000 0.000 0.332 15 Y C -0.647 175.110 175.900 -0.237 0.000 0.960 15 Y CA -0.866 56.992 58.100 -0.402 0.000 1.228 15 Y CB 0.682 38.562 38.460 -0.967 0.000 1.120 15 Y HN 0.475 nan 8.280 nan 0.000 0.491 16 Y N 0.299 120.524 120.300 -0.124 0.000 2.598 16 Y HA 1.030 5.580 4.550 -0.000 0.000 0.340 16 Y C 0.005 175.960 175.900 0.093 0.000 1.038 16 Y CA -1.862 56.178 58.100 -0.100 0.000 1.100 16 Y CB 1.312 39.659 38.460 -0.188 0.000 1.281 16 Y HN 0.569 nan 8.280 nan 0.000 0.488 17 G N -0.109 108.911 108.800 0.367 0.000 3.015 17 G HA2 0.588 4.548 3.960 -0.000 0.000 0.281 17 G HA3 0.588 4.548 3.960 -0.000 0.000 0.281 17 G C -1.708 173.388 174.900 0.326 0.000 1.386 17 G CA -1.191 44.145 45.100 0.394 0.000 0.959 17 G HN 0.636 nan 8.290 nan 0.000 0.522 18 E N -0.420 119.944 120.200 0.274 0.000 2.199 18 E HA 0.508 4.858 4.350 -0.000 0.000 0.269 18 E C -0.544 176.173 176.600 0.194 0.000 0.899 18 E CA -0.434 56.090 56.400 0.206 0.000 0.772 18 E CB 2.432 32.222 29.700 0.150 0.000 1.155 18 E HN 0.543 nan 8.360 nan 0.000 0.408 19 I N -2.067 118.601 120.570 0.164 0.000 3.108 19 I HA 0.826 4.996 4.170 -0.000 0.000 0.312 19 I C -0.165 176.031 176.117 0.132 0.000 1.095 19 I CA -1.195 60.183 61.300 0.131 0.000 1.000 19 I CB 2.350 40.395 38.000 0.075 0.000 1.229 19 I HN 0.471 nan 8.210 nan 0.000 0.454 20 G N 3.401 112.254 108.800 0.089 0.000 2.702 20 G HA2 0.695 4.655 3.960 -0.000 0.000 0.295 20 G HA3 0.695 4.655 3.960 -0.000 0.000 0.295 20 G C -1.069 173.873 174.900 0.069 0.000 1.446 20 G CA -0.530 44.631 45.100 0.102 0.000 0.983 20 G HN 0.560 nan 8.290 nan 0.000 0.520 21 I N 2.132 122.792 120.570 0.150 0.000 2.404 21 I HA 0.735 4.905 4.170 -0.000 0.000 0.293 21 I C 0.847 177.129 176.117 0.276 0.000 0.992 21 I CA -0.314 61.008 61.300 0.036 0.000 1.149 21 I CB 1.668 39.483 38.000 -0.308 0.000 1.315 21 I HN 0.927 nan 8.210 nan 0.000 0.446 22 G N 4.156 113.101 108.800 0.242 0.000 2.728 22 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.294 22 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.294 22 G C -0.581 174.437 174.900 0.197 0.000 1.342 22 G CA -0.847 44.447 45.100 0.323 0.000 0.866 22 G HN 0.621 nan 8.290 nan 0.000 0.534 23 T N 3.113 117.774 114.554 0.177 0.000 2.965 23 T HA 0.635 4.985 4.350 -0.000 0.000 0.306 23 T C -2.530 172.229 174.700 0.098 0.000 0.991 23 T CA -0.432 61.738 62.100 0.117 0.000 1.001 23 T CB 2.308 71.239 68.868 0.105 0.000 0.984 23 T HN 0.542 nan 8.240 nan 0.000 0.446 24 P HA 0.309 nan 4.420 nan 0.000 0.272 24 P C -2.718 174.633 177.300 0.086 0.000 1.240 24 P CA -1.739 61.400 63.100 0.065 0.000 0.791 24 P CB -0.393 31.331 31.700 0.041 0.000 0.978 25 P HA 0.046 nan 4.420 nan 0.000 0.260 25 P C -0.615 176.731 177.300 0.076 0.000 1.207 25 P CA 0.587 63.739 63.100 0.087 0.000 0.780 25 P CB -0.043 31.692 31.700 0.059 0.000 0.789 26 Q N 1.946 121.829 119.800 0.138 0.000 2.296 26 Q HA 0.240 4.580 4.340 -0.000 0.000 0.257 26 Q C 0.010 175.970 176.000 -0.066 0.000 0.942 26 Q CA -0.151 55.685 55.803 0.055 0.000 0.939 26 Q CB 0.809 29.690 28.738 0.238 0.000 1.198 26 Q HN 0.339 nan 8.270 nan 0.000 0.429 27 T N 3.315 117.723 114.554 -0.244 0.000 2.856 27 T HA 0.438 4.788 4.350 -0.000 0.000 0.292 27 T C -0.756 173.609 174.700 -0.557 0.000 0.980 27 T CA 0.047 62.008 62.100 -0.232 0.000 1.091 27 T CB 0.190 68.994 68.868 -0.106 0.000 0.936 27 T HN 0.235 nan 8.240 nan 0.000 0.503 28 F N 1.780 121.749 119.950 0.033 0.000 2.551 28 F HA 0.449 4.976 4.527 -0.000 0.000 0.316 28 F C 0.530 176.358 175.800 0.047 0.000 1.089 28 F CA -1.201 56.818 58.000 0.030 0.000 0.915 28 F CB 1.728 40.724 39.000 -0.006 0.000 1.186 28 F HN 0.197 nan 8.300 nan 0.000 0.456 29 K N 2.950 123.479 120.400 0.214 0.000 2.227 29 K HA 0.674 4.994 4.320 -0.000 0.000 0.280 29 K C -0.898 175.826 176.600 0.207 0.000 1.041 29 K CA -0.628 55.778 56.287 0.197 0.000 0.905 29 K CB 1.641 34.172 32.500 0.051 0.000 1.068 29 K HN 0.507 nan 8.250 nan 0.000 0.470 30 V N -0.645 119.357 119.914 0.147 0.000 3.114 30 V HA 0.509 4.629 4.120 -0.000 0.000 0.308 30 V C -0.661 175.271 176.094 -0.270 0.000 1.168 30 V CA -1.104 61.186 62.300 -0.018 0.000 1.015 30 V CB 1.869 33.568 31.823 -0.206 0.000 1.050 30 V HN 0.371 nan 8.190 nan 0.000 0.433 31 V N 2.501 122.206 119.914 -0.349 0.000 2.539 31 V HA 0.539 4.659 4.120 -0.000 0.000 0.292 31 V C -0.665 175.203 176.094 -0.378 0.000 1.045 31 V CA -0.149 61.933 62.300 -0.363 0.000 0.945 31 V CB 1.476 33.039 31.823 -0.434 0.000 0.993 31 V HN 0.743 nan 8.190 nan 0.000 0.464 32 F N 3.011 123.008 119.950 0.077 0.000 2.334 32 F HA 0.366 4.893 4.527 -0.000 0.000 0.367 32 F C 0.232 176.051 175.800 0.032 0.000 1.115 32 F CA -0.700 57.350 58.000 0.083 0.000 1.116 32 F CB 0.910 40.003 39.000 0.155 0.000 1.230 32 F HN 0.396 nan 8.300 nan 0.000 0.484 33 D N 1.936 122.371 120.400 0.059 0.000 2.359 33 D HA 0.120 4.760 4.640 -0.000 0.000 0.230 33 D C 1.067 177.317 176.300 -0.084 0.000 1.118 33 D CA -0.286 53.701 54.000 -0.022 0.000 0.844 33 D CB 1.254 42.069 40.800 0.024 0.000 1.059 33 D HN 0.556 nan 8.370 nan 0.000 0.493 34 T N 0.108 114.516 114.554 -0.243 0.000 3.160 34 T HA 0.134 4.484 4.350 -0.000 0.000 0.257 34 T C 1.410 176.144 174.700 0.057 0.000 1.147 34 T CA 0.122 62.057 62.100 -0.275 0.000 1.064 34 T CB 0.144 68.506 68.868 -0.844 0.000 0.949 34 T HN 0.325 nan 8.240 nan 0.000 0.526 35 G N 0.914 109.745 108.800 0.053 0.000 3.502 35 G HA2 0.477 4.437 3.960 -0.000 0.000 0.267 35 G HA3 0.477 4.437 3.960 -0.000 0.000 0.267 35 G C 0.091 175.070 174.900 0.132 0.000 1.090 35 G CA 0.005 45.180 45.100 0.126 0.000 0.795 35 G HN 0.755 nan 8.290 nan 0.000 0.535 36 S N -1.993 113.781 115.700 0.123 0.000 2.588 36 S HA 0.600 5.070 4.470 -0.000 0.000 0.269 36 S C -0.202 174.460 174.600 0.104 0.000 1.157 36 S CA -0.417 57.865 58.200 0.137 0.000 0.824 36 S CB 1.729 65.030 63.200 0.168 0.000 1.126 36 S HN -0.028 nan 8.310 nan 0.000 0.464 37 S N 0.776 116.522 115.700 0.077 0.000 2.846 37 S HA 0.381 4.851 4.470 -0.000 0.000 0.249 37 S C -0.562 173.988 174.600 -0.083 0.000 1.028 37 S CA -0.548 57.665 58.200 0.022 0.000 1.043 37 S CB -0.523 62.710 63.200 0.054 0.000 0.990 37 S HN 0.770 nan 8.310 nan 0.000 0.564 38 N N 0.143 118.729 118.700 -0.189 0.000 2.469 38 N HA 0.619 5.359 4.740 -0.000 0.000 0.286 38 N C -1.268 174.017 175.510 -0.375 0.000 1.275 38 N CA -0.844 51.955 53.050 -0.419 0.000 0.790 38 N CB 0.789 38.720 38.487 -0.927 0.000 1.446 38 N HN -0.133 nan 8.380 nan 0.000 0.501 39 V N 0.859 120.526 119.914 -0.411 0.000 2.370 39 V HA 0.387 4.507 4.120 -0.000 0.000 0.283 39 V C -0.932 174.970 176.094 -0.320 0.000 1.023 39 V CA -0.412 61.730 62.300 -0.263 0.000 0.857 39 V CB 0.395 32.105 31.823 -0.188 0.000 0.985 39 V HN 0.547 nan 8.190 nan 0.000 0.443 40 W N 5.010 126.234 121.300 -0.126 0.000 2.600 40 W HA 0.732 5.392 4.660 -0.000 0.000 0.325 40 W C -0.704 175.685 176.519 -0.217 0.000 1.034 40 W CA -0.692 56.560 57.345 -0.154 0.000 1.226 40 W CB 2.163 31.530 29.460 -0.155 0.000 1.379 40 W HN 0.464 nan 8.180 nan 0.000 0.466 41 V N 1.533 121.450 119.914 0.004 0.000 2.841 41 V HA 0.602 4.722 4.120 -0.000 0.000 0.310 41 V C -2.764 173.273 176.094 -0.094 0.000 1.090 41 V CA -3.270 58.911 62.300 -0.198 0.000 0.930 41 V CB 2.051 33.477 31.823 -0.662 0.000 1.014 41 V HN 0.220 nan 8.190 nan 0.000 0.425 42 P HA 0.185 nan 4.420 nan 0.000 0.266 42 P C 0.049 177.398 177.300 0.081 0.000 1.215 42 P CA 0.654 63.743 63.100 -0.019 0.000 0.763 42 P CB 0.645 32.363 31.700 0.030 0.000 0.806 43 S N 2.468 118.202 115.700 0.056 0.000 2.603 43 S HA 0.131 4.601 4.470 -0.000 0.000 0.268 43 S C 1.574 176.254 174.600 0.134 0.000 1.317 43 S CA 0.102 58.382 58.200 0.133 0.000 1.012 43 S CB 0.281 63.553 63.200 0.121 0.000 0.926 43 S HN 0.452 nan 8.310 nan 0.000 0.539 44 S N 2.607 118.385 115.700 0.130 0.000 2.436 44 S HA 0.045 4.515 4.470 -0.000 0.000 0.228 44 S C 1.445 176.088 174.600 0.072 0.000 1.014 44 S CA 0.391 58.635 58.200 0.073 0.000 0.950 44 S CB -0.255 62.949 63.200 0.008 0.000 0.784 44 S HN 0.707 nan 8.310 nan 0.000 0.504 45 K N 1.395 121.863 120.400 0.113 0.000 2.546 45 K HA 0.106 4.426 4.320 -0.000 0.000 0.198 45 K C -0.351 176.317 176.600 0.114 0.000 1.028 45 K CA -0.211 56.141 56.287 0.108 0.000 1.150 45 K CB -0.902 31.682 32.500 0.140 0.000 0.876 45 K HN 0.499 nan 8.250 nan 0.000 0.508 46 c N 1.664 120.324 118.600 0.099 0.000 2.349 46 c HA 0.251 4.821 4.570 -0.000 0.000 0.348 46 c C 0.755 174.920 174.090 0.126 0.000 1.223 46 c CA -0.572 55.809 56.329 0.086 0.000 1.746 46 c CB -0.869 41.661 42.510 0.033 0.000 2.360 46 c HN 0.538 nan 8.230 nan 0.000 0.533 47 S N 3.886 119.698 115.700 0.187 0.000 2.599 47 S HA -0.034 4.436 4.470 -0.000 0.000 0.303 47 S C 1.363 176.058 174.600 0.158 0.000 1.267 47 S CA 0.141 58.440 58.200 0.165 0.000 1.055 47 S CB 0.236 63.544 63.200 0.180 0.000 0.790 47 S HN 0.902 nan 8.310 nan 0.000 0.500 48 R N 3.380 123.909 120.500 0.048 0.000 2.328 48 R HA 0.113 4.453 4.340 -0.000 0.000 0.207 48 R C 1.425 177.704 176.300 -0.036 0.000 1.056 48 R CA 0.703 56.807 56.100 0.006 0.000 1.016 48 R CB -0.296 29.985 30.300 -0.031 0.000 0.872 48 R HN 0.635 nan 8.270 nan 0.000 0.471 49 L N 0.139 121.300 121.223 -0.102 0.000 2.633 49 L HA -0.054 4.286 4.340 -0.000 0.000 0.235 49 L C -0.280 176.375 176.870 -0.360 0.000 1.163 49 L CA 0.986 55.671 54.840 -0.259 0.000 0.859 49 L CB -0.892 40.939 42.059 -0.379 0.000 0.973 49 L HN 0.116 nan 8.230 nan 0.000 0.451 50 Y N -0.606 119.674 120.300 -0.033 0.000 2.345 50 Y HA 0.186 4.736 4.550 0.000 0.000 0.331 50 Y C 1.836 177.718 175.900 -0.030 0.000 0.959 50 Y CA -0.649 57.432 58.100 -0.030 0.000 1.204 50 Y CB 0.895 39.330 38.460 -0.042 0.000 1.135 50 Y HN -0.018 nan 8.280 nan 0.000 0.477 51 T N -0.342 114.279 114.554 0.111 0.000 2.822 51 T HA -0.301 4.049 4.350 -0.000 0.000 0.270 51 T C 2.091 176.862 174.700 0.118 0.000 1.064 51 T CA 1.515 63.660 62.100 0.074 0.000 1.131 51 T CB -0.116 68.807 68.868 0.090 0.000 0.858 51 T HN 0.736 nan 8.240 nan 0.000 0.483 52 A N 0.274 123.177 122.820 0.137 0.000 2.125 52 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 52 A C 1.632 179.300 177.584 0.139 0.000 1.156 52 A CA 0.547 52.658 52.037 0.123 0.000 0.671 52 A CB -0.729 18.260 19.000 -0.017 0.000 0.794 52 A HN 0.634 nan 8.150 nan 0.000 0.459 53 c N -0.341 118.316 118.600 0.094 0.000 2.494 53 c HA 0.570 5.140 4.570 -0.000 0.000 0.424 53 c C 1.086 175.176 174.090 0.000 0.000 1.188 53 c CA -0.265 56.105 56.329 0.070 0.000 1.620 53 c CB -0.930 41.620 42.510 0.066 0.000 1.706 53 c HN 0.354 nan 8.230 nan 0.000 0.543 54 V N -0.726 119.151 119.914 -0.061 0.000 3.041 54 V HA 0.099 4.219 4.120 -0.000 0.000 0.243 54 V C 0.264 176.102 176.094 -0.426 0.000 1.684 54 V CA 0.326 62.426 62.300 -0.334 0.000 1.063 54 V CB -0.088 31.379 31.823 -0.593 0.000 0.978 54 V HN 0.637 nan 8.190 nan 0.000 0.413 55 Y N -0.551 119.715 120.300 -0.057 0.000 2.682 55 Y HA 0.482 5.032 4.550 -0.000 0.000 0.251 55 Y C 0.414 176.052 175.900 -0.436 0.000 1.172 55 Y CA -0.420 57.541 58.100 -0.233 0.000 1.186 55 Y CB 0.676 38.961 38.460 -0.293 0.000 1.216 55 Y HN 0.352 nan 8.280 nan 0.000 0.540 56 H N -0.547 118.570 119.070 0.079 0.000 2.572 56 H HA 0.337 4.893 4.556 -0.000 0.000 0.359 56 H C -0.467 174.897 175.328 0.059 0.000 1.134 56 H CA -1.577 54.497 56.048 0.043 0.000 1.187 56 H CB 1.328 31.102 29.762 0.019 0.000 1.597 56 H HN -0.175 nan 8.280 nan 0.000 0.524 57 K N 2.269 122.764 120.400 0.158 0.000 2.511 57 K HA 0.049 4.369 4.320 -0.000 0.000 0.280 57 K C -1.023 175.756 176.600 0.299 0.000 1.008 57 K CA 0.292 56.635 56.287 0.093 0.000 1.050 57 K CB 0.048 32.462 32.500 -0.144 0.000 0.889 57 K HN 0.497 nan 8.250 nan 0.000 0.484 58 L N 4.637 126.004 121.223 0.241 0.000 2.334 58 L HA 0.464 4.804 4.340 -0.000 0.000 0.272 58 L C -0.183 176.953 176.870 0.443 0.000 1.020 58 L CA -1.208 53.821 54.840 0.315 0.000 0.812 58 L CB 1.051 43.205 42.059 0.157 0.000 1.264 58 L HN 0.633 nan 8.230 nan 0.000 0.439 59 F N 1.772 121.916 119.950 0.323 0.000 2.405 59 F HA 0.241 4.768 4.527 -0.000 0.000 0.355 59 F C -0.017 175.877 175.800 0.156 0.000 1.121 59 F CA -0.369 57.834 58.000 0.338 0.000 1.112 59 F CB 0.801 39.922 39.000 0.201 0.000 1.126 59 F HN 0.340 nan 8.300 nan 0.000 0.481 60 D N 5.246 125.231 120.400 -0.691 0.000 2.412 60 D HA 0.300 4.940 4.640 -0.000 0.000 0.224 60 D C 0.729 176.494 176.300 -0.892 0.000 1.093 60 D CA 0.037 53.692 54.000 -0.575 0.000 0.850 60 D CB 1.854 42.484 40.800 -0.282 0.000 1.046 60 D HN 0.735 nan 8.370 nan 0.000 0.507 61 A N 2.700 125.047 122.820 -0.787 0.000 2.070 61 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 61 A C 2.041 179.374 177.584 -0.419 0.000 1.159 61 A CA 1.074 52.622 52.037 -0.815 0.000 0.656 61 A CB -0.078 18.172 19.000 -1.250 0.000 0.800 61 A HN 0.521 nan 8.150 nan 0.000 0.453 62 S N 0.420 115.953 115.700 -0.279 0.000 2.500 62 S HA -0.070 4.400 4.470 -0.000 0.000 0.239 62 S C 0.314 174.866 174.600 -0.081 0.000 0.989 62 S CA 1.106 59.234 58.200 -0.120 0.000 0.951 62 S CB -0.153 62.992 63.200 -0.092 0.000 0.759 62 S HN 0.643 nan 8.310 nan 0.000 0.523 63 D N 0.822 121.147 120.400 -0.124 0.000 2.670 63 D HA 0.246 4.886 4.640 -0.000 0.000 0.255 63 D C -0.388 175.907 176.300 -0.008 0.000 1.286 63 D CA 0.129 54.094 54.000 -0.059 0.000 0.830 63 D CB 0.605 41.362 40.800 -0.072 0.000 1.065 63 D HN 0.098 nan 8.370 nan 0.000 0.486 64 S N 0.166 115.887 115.700 0.036 0.000 2.647 64 S HA 0.248 4.718 4.470 -0.000 0.000 0.300 64 S C 1.085 175.797 174.600 0.188 0.000 1.129 64 S CA -0.528 57.758 58.200 0.144 0.000 1.029 64 S CB 1.304 64.659 63.200 0.257 0.000 1.007 64 S HN 0.069 nan 8.310 nan 0.000 0.484 65 S N 2.915 118.705 115.700 0.150 0.000 2.496 65 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 65 S C 1.451 176.137 174.600 0.144 0.000 0.996 65 S CA 0.862 59.139 58.200 0.129 0.000 0.927 65 S CB -0.268 62.985 63.200 0.089 0.000 0.774 65 S HN 0.746 nan 8.310 nan 0.000 0.524 66 S N -0.196 115.612 115.700 0.181 0.000 2.503 66 S HA 0.195 4.665 4.470 -0.000 0.000 0.215 66 S C 0.442 175.178 174.600 0.226 0.000 1.003 66 S CA -0.704 57.598 58.200 0.170 0.000 0.910 66 S CB -0.907 62.386 63.200 0.155 0.000 0.790 66 S HN 0.653 nan 8.310 nan 0.000 0.514 67 Y N 3.546 123.959 120.300 0.188 0.000 2.702 67 Y HA 0.290 4.840 4.550 -0.000 0.000 0.336 67 Y C -0.209 175.789 175.900 0.164 0.000 1.235 67 Y CA 0.086 58.325 58.100 0.231 0.000 1.492 67 Y CB 0.443 39.076 38.460 0.289 0.000 1.308 67 Y HN -0.094 nan 8.280 nan 0.000 0.589 68 K N 5.680 125.776 120.400 -0.507 0.000 2.443 68 K HA 0.148 4.468 4.320 -0.000 0.000 0.252 68 K C -1.274 174.892 176.600 -0.723 0.000 0.933 68 K CA -0.787 55.188 56.287 -0.519 0.000 0.792 68 K CB 1.342 33.736 32.500 -0.176 0.000 1.185 68 K HN 0.811 nan 8.250 nan 0.000 0.425 69 H N 3.143 121.819 119.070 -0.658 0.000 2.548 69 H HA 0.220 4.776 4.556 -0.000 0.000 0.331 69 H C -0.434 174.836 175.328 -0.096 0.000 1.093 69 H CA 0.597 56.467 56.048 -0.296 0.000 1.367 69 H CB 1.075 30.761 29.762 -0.126 0.000 1.455 69 H HN 0.736 nan 8.280 nan 0.000 0.519 70 N N 2.536 120.926 118.700 -0.517 0.000 3.013 70 N HA 0.005 4.745 4.740 -0.000 0.000 0.250 70 N C 0.924 176.149 175.510 -0.475 0.000 0.997 70 N CA 0.902 53.764 53.050 -0.312 0.000 1.052 70 N CB 0.344 38.735 38.487 -0.160 0.000 1.663 70 N HN 0.843 nan 8.380 nan 0.000 0.641 71 G N 1.138 109.749 108.800 -0.315 0.000 2.148 71 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.254 71 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.254 71 G C -0.134 174.777 174.900 0.020 0.000 0.981 71 G CA 0.806 45.837 45.100 -0.114 0.000 0.670 71 G HN 0.480 nan 8.290 nan 0.000 0.528 72 T N 0.883 115.442 114.554 0.008 0.000 2.867 72 T HA 0.374 4.724 4.350 -0.000 0.000 0.297 72 T C 0.479 175.219 174.700 0.068 0.000 0.989 72 T CA 0.429 62.542 62.100 0.021 0.000 1.159 72 T CB 1.284 70.147 68.868 -0.008 0.000 0.928 72 T HN 0.429 nan 8.240 nan 0.000 0.538 73 E N 3.073 123.314 120.200 0.068 0.000 2.344 73 E HA 0.288 4.638 4.350 -0.000 0.000 0.270 73 E C -0.706 175.937 176.600 0.072 0.000 1.021 73 E CA -0.010 56.444 56.400 0.090 0.000 0.887 73 E CB 0.262 30.001 29.700 0.066 0.000 0.997 73 E HN 0.443 nan 8.360 nan 0.000 0.429 74 L N 3.303 124.580 121.223 0.090 0.000 2.330 74 L HA 0.645 4.985 4.340 -0.000 0.000 0.271 74 L C -0.285 176.656 176.870 0.119 0.000 1.013 74 L CA -0.809 54.094 54.840 0.104 0.000 0.816 74 L CB 2.241 44.381 42.059 0.134 0.000 1.287 74 L HN 0.497 nan 8.230 nan 0.000 0.435 75 T N 3.725 118.354 114.554 0.125 0.000 2.993 75 T HA 0.621 4.971 4.350 -0.000 0.000 0.312 75 T C -1.369 173.392 174.700 0.102 0.000 1.115 75 T CA -0.530 61.621 62.100 0.085 0.000 1.027 75 T CB 2.104 71.005 68.868 0.055 0.000 1.116 75 T HN 0.433 nan 8.240 nan 0.000 0.464 76 L N 1.071 122.317 121.223 0.038 0.000 2.580 76 L HA 0.656 4.996 4.340 -0.000 0.000 0.266 76 L C -0.907 175.966 176.870 0.006 0.000 0.955 76 L CA -1.053 53.809 54.840 0.036 0.000 0.886 76 L CB 1.550 43.626 42.059 0.027 0.000 1.263 76 L HN 0.692 nan 8.230 nan 0.000 0.406 77 R N 3.062 123.595 120.500 0.056 0.000 2.221 77 R HA 0.466 4.806 4.340 -0.000 0.000 0.327 77 R C -1.735 174.651 176.300 0.143 0.000 1.033 77 R CA -0.517 55.626 56.100 0.073 0.000 0.887 77 R CB 0.787 31.119 30.300 0.052 0.000 1.057 77 R HN 0.796 nan 8.270 nan 0.000 0.455 78 Y N 2.881 123.180 120.300 -0.001 0.000 2.363 78 Y HA 0.146 4.696 4.550 -0.000 0.000 0.325 78 Y C -0.072 175.831 175.900 0.006 0.000 0.984 78 Y CA -0.976 57.130 58.100 0.010 0.000 1.248 78 Y CB 1.279 39.752 38.460 0.022 0.000 1.116 78 Y HN 0.879 nan 8.280 nan 0.000 0.470 79 S N 3.691 119.190 115.700 -0.335 0.000 3.425 79 S HA -0.235 4.235 4.470 -0.000 0.000 0.146 79 S C 0.654 175.054 174.600 -0.333 0.000 0.347 79 S CA 1.412 59.404 58.200 -0.347 0.000 1.403 79 S CB -1.377 61.577 63.200 -0.411 0.000 0.835 79 S HN 1.599 nan 8.310 nan 0.000 0.245 80 T N -1.256 113.207 114.554 -0.152 0.000 5.255 80 T HA 0.021 4.371 4.350 -0.000 0.000 0.266 80 T C 0.920 175.634 174.700 0.023 0.000 2.221 80 T CA 0.715 62.776 62.100 -0.065 0.000 3.793 80 T CB -1.772 67.048 68.868 -0.080 0.000 0.123 80 T HN 1.975 nan 8.240 nan 0.000 0.209 81 G N 0.520 109.330 108.800 0.018 0.000 3.255 81 G HA2 0.316 4.276 3.960 -0.000 0.000 0.249 81 G HA3 0.316 4.276 3.960 -0.000 0.000 0.249 81 G C 0.595 175.528 174.900 0.055 0.000 1.269 81 G CA 1.549 46.693 45.100 0.073 0.000 0.904 81 G HN 1.542 nan 8.290 nan 0.000 0.627 82 T N -2.783 111.791 114.554 0.034 0.000 9.909 82 T HA -0.117 4.233 4.350 -0.000 0.000 0.299 82 T C 0.709 175.372 174.700 -0.062 0.000 1.581 82 T CA 1.640 63.739 62.100 -0.001 0.000 1.805 82 T CB -1.568 67.308 68.868 0.013 0.000 2.645 82 T HN 2.536 nan 8.240 nan 0.000 0.201 83 V N 3.034 122.869 119.914 -0.132 0.000 4.015 83 V HA 0.139 4.259 4.120 -0.000 0.000 0.524 83 V C -0.285 175.662 176.094 -0.246 0.000 0.686 83 V CA 2.225 64.354 62.300 -0.285 0.000 2.034 83 V CB -0.928 30.636 31.823 -0.432 0.000 2.413 83 V HN 2.120 nan 8.190 nan 0.000 0.515 84 S N 4.072 119.633 115.700 -0.232 0.000 2.705 84 S HA 1.083 5.553 4.470 -0.000 0.000 0.280 84 S C -0.035 174.520 174.600 -0.075 0.000 1.174 84 S CA 0.026 58.161 58.200 -0.109 0.000 0.823 84 S CB 1.850 65.026 63.200 -0.040 0.000 1.162 84 S HN 2.593 nan 8.310 nan 0.000 0.487 85 G N -0.318 108.507 108.800 0.041 0.000 2.335 85 G HA2 0.518 4.478 3.960 -0.000 0.000 0.291 85 G HA3 0.518 4.478 3.960 -0.000 0.000 0.291 85 G C -1.854 173.156 174.900 0.183 0.000 1.261 85 G CA -0.261 44.902 45.100 0.104 0.000 0.871 85 G HN 1.462 nan 8.290 nan 0.000 0.491 86 F N -1.053 118.885 119.950 -0.021 0.000 2.593 86 F HA 0.856 5.383 4.527 -0.000 0.000 0.320 86 F C -0.605 175.115 175.800 -0.134 0.000 1.060 86 F CA -1.798 56.164 58.000 -0.063 0.000 0.940 86 F CB 1.548 40.506 39.000 -0.069 0.000 1.268 86 F HN 0.479 nan 8.300 nan 0.000 0.475 87 L N 2.464 123.617 121.223 -0.116 0.000 2.290 87 L HA 0.522 4.862 4.340 -0.000 0.000 0.284 87 L C -0.482 176.213 176.870 -0.291 0.000 1.078 87 L CA 0.015 54.685 54.840 -0.283 0.000 0.815 87 L CB 1.286 43.237 42.059 -0.179 0.000 1.162 87 L HN 0.892 nan 8.230 nan 0.000 0.435 88 S N 3.154 118.512 115.700 -0.570 0.000 2.599 88 S HA 0.492 4.962 4.470 -0.000 0.000 0.287 88 S C -1.112 173.173 174.600 -0.524 0.000 1.105 88 S CA -0.538 57.393 58.200 -0.448 0.000 0.899 88 S CB 2.510 65.439 63.200 -0.451 0.000 1.100 88 S HN 0.617 nan 8.310 nan 0.000 0.482 89 Q N 0.870 120.584 119.800 -0.143 0.000 2.387 89 Q HA 0.658 4.998 4.340 -0.000 0.000 0.273 89 Q C -1.997 174.165 176.000 0.271 0.000 1.089 89 Q CA -0.482 55.346 55.803 0.043 0.000 0.824 89 Q CB 1.640 30.373 28.738 -0.008 0.000 1.367 89 Q HN 0.647 nan 8.270 nan 0.000 0.443 90 D N 1.038 121.634 120.400 0.325 0.000 2.997 90 D HA 0.125 4.765 4.640 -0.000 0.000 0.276 90 D C -1.227 175.154 176.300 0.135 0.000 1.141 90 D CA -0.535 53.639 54.000 0.289 0.000 0.727 90 D CB 0.800 41.875 40.800 0.459 0.000 1.306 90 D HN 0.651 nan 8.370 nan 0.000 0.439 91 I N 0.295 120.925 120.570 0.100 0.000 2.505 91 I HA 0.414 4.584 4.170 -0.000 0.000 0.287 91 I C -0.060 176.045 176.117 -0.019 0.000 1.104 91 I CA -0.085 61.238 61.300 0.038 0.000 1.387 91 I CB 0.056 38.087 38.000 0.051 0.000 1.404 91 I HN 0.177 nan 8.210 nan 0.000 0.528 92 I N 5.613 126.143 120.570 -0.067 0.000 2.525 92 I HA 0.397 4.567 4.170 -0.000 0.000 0.301 92 I C 0.077 176.172 176.117 -0.037 0.000 0.992 92 I CA -0.436 60.800 61.300 -0.106 0.000 1.162 92 I CB 2.145 40.026 38.000 -0.199 0.000 1.332 92 I HN 0.609 nan 8.210 nan 0.000 0.458 93 T N 5.065 119.614 114.554 -0.009 0.000 2.812 93 T HA 0.574 4.924 4.350 -0.000 0.000 0.282 93 T C -0.620 174.102 174.700 0.037 0.000 0.990 93 T CA -0.492 61.617 62.100 0.015 0.000 0.960 93 T CB 1.570 70.454 68.868 0.026 0.000 0.948 93 T HN 0.326 nan 8.240 nan 0.000 0.438 94 V N 0.437 120.372 119.914 0.035 0.000 2.588 94 V HA 0.797 4.917 4.120 -0.000 0.000 0.304 94 V C 0.956 177.060 176.094 0.017 0.000 1.042 94 V CA -1.052 61.280 62.300 0.054 0.000 0.877 94 V CB 1.141 33.007 31.823 0.071 0.000 0.996 94 V HN 1.099 nan 8.190 nan 0.000 0.425 95 G N 2.211 111.017 108.800 0.010 0.000 2.441 95 G HA2 0.110 4.070 3.960 -0.000 0.000 0.298 95 G HA3 0.110 4.070 3.960 -0.000 0.000 0.298 95 G C 1.373 176.272 174.900 -0.000 0.000 0.949 95 G CA 1.325 46.419 45.100 -0.009 0.000 1.072 95 G HN 2.595 nan 8.290 nan 0.000 0.512 96 G N -1.151 107.655 108.800 0.010 0.000 2.417 96 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.233 96 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.233 96 G C 0.679 175.583 174.900 0.006 0.000 1.103 96 G CA 0.360 45.465 45.100 0.010 0.000 0.647 96 G HN 1.320 nan 8.290 nan 0.000 0.512 97 I N 2.236 122.807 120.570 0.001 0.000 2.696 97 I HA 0.426 4.596 4.170 -0.000 0.000 0.284 97 I C 0.466 176.581 176.117 -0.002 0.000 1.129 97 I CA 0.262 61.559 61.300 -0.005 0.000 1.410 97 I CB 1.107 39.097 38.000 -0.016 0.000 1.399 97 I HN 0.091 nan 8.210 nan 0.000 0.579 98 T N 5.389 119.940 114.554 -0.005 0.000 2.829 98 T HA 0.625 4.975 4.350 -0.000 0.000 0.280 98 T C -0.502 174.192 174.700 -0.010 0.000 0.999 98 T CA -0.595 61.503 62.100 -0.002 0.000 0.983 98 T CB 1.826 70.698 68.868 0.006 0.000 0.968 98 T HN 0.521 nan 8.240 nan 0.000 0.446 99 V N 0.049 119.956 119.914 -0.012 0.000 2.971 99 V HA 0.709 4.829 4.120 -0.000 0.000 0.309 99 V C -0.374 175.716 176.094 -0.007 0.000 1.130 99 V CA -0.877 61.414 62.300 -0.016 0.000 0.964 99 V CB 2.002 33.809 31.823 -0.027 0.000 1.029 99 V HN 0.743 nan 8.190 nan 0.000 0.427 100 T N 4.034 118.589 114.554 0.001 0.000 2.782 100 T HA 0.492 4.842 4.350 -0.000 0.000 0.298 100 T C -0.288 174.421 174.700 0.016 0.000 0.944 100 T CA 0.325 62.435 62.100 0.018 0.000 1.001 100 T CB 0.400 69.278 68.868 0.018 0.000 0.932 100 T HN 0.946 nan 8.240 nan 0.000 0.524 101 Q N 3.229 123.047 119.800 0.029 0.000 2.351 101 Q HA 0.589 4.929 4.340 -0.000 0.000 0.273 101 Q C -0.908 175.157 176.000 0.109 0.000 1.077 101 Q CA -0.870 54.952 55.803 0.033 0.000 0.843 101 Q CB 1.059 29.790 28.738 -0.012 0.000 1.367 101 Q HN 0.385 nan 8.270 nan 0.000 0.449 102 M N 4.126 123.759 119.600 0.054 0.000 2.180 102 M HA 0.425 4.905 4.480 -0.000 0.000 0.350 102 M C -1.110 175.200 176.300 0.017 0.000 1.125 102 M CA -0.374 54.929 55.300 0.004 0.000 1.031 102 M CB 0.307 32.858 32.600 -0.082 0.000 1.623 102 M HN 0.666 nan 8.290 nan 0.000 0.451 103 F N -0.121 119.663 119.950 -0.278 0.000 2.640 103 F HA 0.961 5.488 4.527 -0.000 0.000 0.324 103 F C 0.052 175.602 175.800 -0.416 0.000 1.077 103 F CA -1.686 56.084 58.000 -0.383 0.000 0.965 103 F CB 0.827 39.584 39.000 -0.404 0.000 1.351 103 F HN 0.520 nan 8.300 nan 0.000 0.487 104 G N 0.098 108.646 108.800 -0.421 0.000 2.356 104 G HA2 0.533 4.493 3.960 -0.000 0.000 0.322 104 G HA3 0.533 4.493 3.960 -0.000 0.000 0.322 104 G C -1.485 173.276 174.900 -0.233 0.000 1.125 104 G CA -0.773 44.084 45.100 -0.405 0.000 0.885 104 G HN 0.656 nan 8.290 nan 0.000 0.467 105 E N 1.388 121.293 120.200 -0.490 0.000 2.109 105 E HA 0.268 4.618 4.350 -0.000 0.000 0.278 105 E C -0.238 176.238 176.600 -0.207 0.000 0.954 105 E CA -0.604 55.562 56.400 -0.390 0.000 0.779 105 E CB 2.221 31.464 29.700 -0.761 0.000 1.093 105 E HN 0.284 nan 8.360 nan 0.000 0.401 106 V N 2.736 122.594 119.914 -0.093 0.000 2.485 106 V HA -0.024 4.096 4.120 -0.000 0.000 0.287 106 V C 1.333 177.351 176.094 -0.127 0.000 1.022 106 V CA 0.285 62.491 62.300 -0.158 0.000 1.067 106 V CB 0.329 31.979 31.823 -0.289 0.000 0.967 106 V HN 0.855 nan 8.190 nan 0.000 0.479 107 T N 0.607 115.091 114.554 -0.117 0.000 3.000 107 T HA 0.195 4.545 4.350 -0.000 0.000 0.248 107 T C 0.417 174.915 174.700 -0.337 0.000 1.034 107 T CA 0.217 62.272 62.100 -0.075 0.000 1.060 107 T CB 0.353 69.267 68.868 0.076 0.000 0.983 107 T HN 0.700 nan 8.240 nan 0.000 0.482 108 E N 0.260 120.173 120.200 -0.478 0.000 2.248 108 E HA 0.634 4.984 4.350 -0.000 0.000 0.267 108 E C -1.691 174.467 176.600 -0.737 0.000 0.877 108 E CA -0.885 54.969 56.400 -0.910 0.000 0.759 108 E CB 1.753 31.164 29.700 -0.481 0.000 1.182 108 E HN 0.211 nan 8.360 nan 0.000 0.418 109 M N 4.867 123.968 119.600 -0.831 0.000 2.277 109 M HA 0.286 4.766 4.480 -0.000 0.000 0.282 109 M C -2.258 173.962 176.300 -0.133 0.000 1.074 109 M CA -1.910 53.096 55.300 -0.490 0.000 0.954 109 M CB 2.909 35.169 32.600 -0.566 0.000 1.672 109 M HN 0.382 nan 8.290 nan 0.000 0.471 110 P HA 0.007 nan 4.420 nan 0.000 0.288 110 P C 0.544 177.965 177.300 0.202 0.000 1.448 110 P CA 1.109 64.296 63.100 0.144 0.000 0.764 110 P CB -0.168 31.637 31.700 0.174 0.000 1.472 111 A N -1.118 121.825 122.820 0.205 0.000 4.919 111 A HA -0.294 4.026 4.320 -0.000 0.000 0.331 111 A C 0.210 177.949 177.584 0.260 0.000 1.849 111 A CA 1.312 53.471 52.037 0.202 0.000 0.713 111 A CB -2.286 16.795 19.000 0.136 0.000 1.393 111 A HN 0.302 nan 8.150 nan 0.000 0.393 112 L N 2.503 123.801 121.223 0.126 0.000 2.417 112 L HA 0.354 4.694 4.340 -0.000 0.000 0.268 112 L C -0.588 176.219 176.870 -0.106 0.000 1.158 112 L CA -0.435 54.402 54.840 -0.005 0.000 0.819 112 L CB 0.105 42.130 42.059 -0.056 0.000 1.112 112 L HN 0.529 nan 8.230 nan 0.000 0.458 113 P HA -0.102 nan 4.420 nan 0.000 0.231 113 P C 1.596 178.676 177.300 -0.367 0.000 1.168 113 P CA 0.992 63.865 63.100 -0.379 0.000 0.779 113 P CB 0.114 31.593 31.700 -0.369 0.000 0.844 114 F N 0.046 119.930 119.950 -0.110 0.000 2.063 114 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 114 F C 2.623 178.313 175.800 -0.184 0.000 1.105 114 F CA 1.160 59.021 58.000 -0.232 0.000 1.215 114 F CB -1.697 37.139 39.000 -0.273 0.000 0.972 114 F HN -0.147 nan 8.300 nan 0.000 0.483 115 M N 0.327 120.011 119.600 0.141 0.000 2.706 115 M HA -0.113 4.367 4.480 -0.000 0.000 0.253 115 M C 1.117 177.502 176.300 0.142 0.000 1.063 115 M CA 1.362 56.785 55.300 0.206 0.000 1.067 115 M CB -0.610 32.093 32.600 0.171 0.000 1.423 115 M HN 0.298 nan 8.290 nan 0.000 0.530 116 L N -1.056 120.189 121.223 0.037 0.000 2.766 116 L HA 0.288 4.628 4.340 -0.000 0.000 0.242 116 L C 0.788 177.635 176.870 -0.037 0.000 1.136 116 L CA -0.465 54.378 54.840 0.004 0.000 0.933 116 L CB -0.179 41.874 42.059 -0.009 0.000 1.241 116 L HN 0.039 nan 8.230 nan 0.000 0.522 117 A N 0.539 123.292 122.820 -0.112 0.000 2.409 117 A HA 0.147 4.467 4.320 -0.000 0.000 0.267 117 A C 1.070 178.500 177.584 -0.257 0.000 1.127 117 A CA -0.186 51.626 52.037 -0.374 0.000 0.795 117 A CB 0.299 18.715 19.000 -0.974 0.000 1.061 117 A HN 0.151 nan 8.150 nan 0.000 0.502 118 E N 1.377 121.408 120.200 -0.282 0.000 2.482 118 E HA 0.014 4.364 4.350 -0.000 0.000 0.196 118 E C -0.185 176.159 176.600 -0.427 0.000 1.047 118 E CA 0.494 56.665 56.400 -0.383 0.000 0.869 118 E CB -0.182 29.161 29.700 -0.596 0.000 0.836 118 E HN 0.715 nan 8.360 nan 0.000 0.520 119 F N -1.357 118.312 119.950 -0.467 0.000 2.557 119 F HA 0.461 4.988 4.527 -0.000 0.000 0.336 119 F C 0.888 176.642 175.800 -0.077 0.000 1.058 119 F CA -1.284 56.425 58.000 -0.485 0.000 0.988 119 F CB 0.653 39.344 39.000 -0.514 0.000 1.275 119 F HN -0.370 nan 8.300 nan 0.000 0.488 120 D N -0.179 120.270 120.400 0.083 0.000 2.323 120 D HA 0.258 4.898 4.640 -0.000 0.000 0.218 120 D C 0.748 177.042 176.300 -0.009 0.000 0.973 120 D CA 0.858 54.895 54.000 0.062 0.000 0.890 120 D CB 0.670 41.635 40.800 0.275 0.000 1.011 120 D HN 0.722 nan 8.370 nan 0.000 0.499 121 G N 0.046 108.923 108.800 0.128 0.000 2.866 121 G HA2 0.516 4.476 3.960 -0.000 0.000 0.289 121 G HA3 0.516 4.476 3.960 -0.000 0.000 0.289 121 G C -1.584 173.405 174.900 0.149 0.000 1.396 121 G CA -0.350 44.795 45.100 0.075 0.000 0.848 121 G HN -0.034 nan 8.290 nan 0.000 0.515 122 V N -0.230 119.742 119.914 0.097 0.000 2.656 122 V HA 0.537 4.657 4.120 -0.000 0.000 0.307 122 V C -0.584 175.492 176.094 -0.031 0.000 1.051 122 V CA -0.634 61.704 62.300 0.063 0.000 0.893 122 V CB 1.938 33.862 31.823 0.169 0.000 0.999 122 V HN 0.522 nan 8.190 nan 0.000 0.426 123 V N 4.056 123.871 119.914 -0.164 0.000 2.328 123 V HA 0.497 4.617 4.120 -0.000 0.000 0.278 123 V C 0.851 176.919 176.094 -0.043 0.000 1.021 123 V CA -0.400 61.810 62.300 -0.151 0.000 0.838 123 V CB 1.505 33.163 31.823 -0.275 0.000 0.999 123 V HN 0.984 nan 8.190 nan 0.000 0.447 124 G N 5.557 114.339 108.800 -0.028 0.000 2.367 124 G HA2 0.265 4.225 3.960 -0.000 0.000 0.280 124 G HA3 0.265 4.225 3.960 -0.000 0.000 0.280 124 G C 0.639 175.538 174.900 -0.001 0.000 1.175 124 G CA -0.390 44.710 45.100 0.000 0.000 1.001 124 G HN 0.557 nan 8.290 nan 0.000 0.437 125 M N 2.832 122.418 119.600 -0.023 0.000 2.495 125 M HA 0.147 4.627 4.480 -0.000 0.000 0.237 125 M C 1.522 177.871 176.300 0.083 0.000 1.131 125 M CA -0.519 54.718 55.300 -0.105 0.000 1.032 125 M CB -0.041 32.368 32.600 -0.319 0.000 1.513 125 M HN 0.495 nan 8.290 nan 0.000 0.488 126 G N -0.117 108.750 108.800 0.112 0.000 2.611 126 G HA2 0.370 4.330 3.960 -0.000 0.000 0.273 126 G HA3 0.370 4.330 3.960 -0.000 0.000 0.273 126 G C -0.645 174.245 174.900 -0.016 0.000 1.305 126 G CA -0.551 44.632 45.100 0.138 0.000 1.010 126 G HN 0.177 nan 8.290 nan 0.000 0.509 127 F N -0.980 119.010 119.950 0.066 0.000 2.371 127 F HA 0.264 4.791 4.527 -0.000 0.000 0.329 127 F C 1.535 177.347 175.800 0.021 0.000 1.107 127 F CA -0.638 57.368 58.000 0.009 0.000 1.137 127 F CB 1.294 40.219 39.000 -0.125 0.000 1.214 127 F HN 0.254 nan 8.300 nan 0.000 0.536 128 I N 1.528 122.239 120.570 0.234 0.000 2.423 128 I HA -0.230 3.940 4.170 -0.000 0.000 0.254 128 I C 1.814 177.987 176.117 0.093 0.000 1.151 128 I CA 1.580 62.954 61.300 0.125 0.000 1.421 128 I CB -0.674 37.387 38.000 0.101 0.000 1.079 128 I HN 0.620 nan 8.210 nan 0.000 0.431 129 E N 0.174 120.435 120.200 0.102 0.000 2.265 129 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 129 E C 1.212 177.845 176.600 0.056 0.000 0.996 129 E CA 0.974 57.403 56.400 0.049 0.000 0.832 129 E CB -0.128 29.571 29.700 -0.000 0.000 0.756 129 E HN 0.628 nan 8.360 nan 0.000 0.491 130 Q N -0.496 119.355 119.800 0.085 0.000 2.233 130 Q HA 0.410 4.750 4.340 -0.000 0.000 0.340 130 Q C -1.111 174.931 176.000 0.069 0.000 0.899 130 Q CA -0.384 55.468 55.803 0.081 0.000 1.139 130 Q CB 1.582 30.383 28.738 0.104 0.000 1.273 130 Q HN 0.059 nan 8.270 nan 0.000 0.431 131 A N 1.082 123.927 122.820 0.041 0.000 2.260 131 A HA 0.438 4.758 4.320 -0.000 0.000 0.314 131 A C 0.043 177.621 177.584 -0.010 0.000 1.257 131 A CA -0.565 51.470 52.037 -0.003 0.000 0.871 131 A CB 0.336 19.322 19.000 -0.023 0.000 1.166 131 A HN 0.447 nan 8.150 nan 0.000 0.522 132 I N 1.871 122.433 120.570 -0.013 0.000 2.880 132 I HA 0.026 4.196 4.170 -0.000 0.000 0.296 132 I C 1.639 177.738 176.117 -0.029 0.000 1.220 132 I CA 1.838 63.146 61.300 0.015 0.000 1.435 132 I CB 0.390 38.430 38.000 0.067 0.000 1.339 132 I HN 1.076 nan 8.210 nan 0.000 0.583 133 G N 5.079 113.876 108.800 -0.004 0.000 2.205 133 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.269 133 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.269 133 G C 0.746 175.632 174.900 -0.023 0.000 0.977 133 G CA 0.618 45.706 45.100 -0.019 0.000 0.652 133 G HN 0.818 nan 8.290 nan 0.000 0.539 134 R N -2.709 117.781 120.500 -0.017 0.000 3.641 134 R HA -0.173 4.167 4.340 -0.000 0.000 0.286 134 R C 0.435 176.722 176.300 -0.023 0.000 1.153 134 R CA 0.722 56.816 56.100 -0.010 0.000 0.775 134 R CB -2.530 27.768 30.300 -0.002 0.000 1.215 134 R HN 0.702 nan 8.270 nan 0.000 0.474 135 V N 0.849 120.734 119.914 -0.048 0.000 2.555 135 V HA 0.068 4.188 4.120 -0.000 0.000 0.286 135 V C 1.325 177.392 176.094 -0.045 0.000 1.044 135 V CA -0.076 62.187 62.300 -0.062 0.000 1.026 135 V CB 1.604 33.359 31.823 -0.112 0.000 0.981 135 V HN 0.171 nan 8.190 nan 0.000 0.480 136 T N 8.247 122.783 114.554 -0.029 0.000 2.778 136 T HA 0.078 4.428 4.350 -0.000 0.000 0.282 136 T C -2.104 172.589 174.700 -0.012 0.000 0.983 136 T CA -0.097 61.998 62.100 -0.008 0.000 1.193 136 T CB 0.083 68.948 68.868 -0.006 0.000 0.938 136 T HN 0.546 nan 8.240 nan 0.000 0.523 137 P HA 0.154 nan 4.420 nan 0.000 0.269 137 P C 1.228 178.546 177.300 0.030 0.000 1.215 137 P CA -0.383 62.728 63.100 0.018 0.000 0.780 137 P CB 0.580 32.317 31.700 0.062 0.000 0.898 138 I N 1.926 122.509 120.570 0.022 0.000 2.163 138 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 138 I C 1.839 177.991 176.117 0.058 0.000 1.085 138 I CA 1.507 62.821 61.300 0.023 0.000 1.347 138 I CB -0.202 37.805 38.000 0.012 0.000 1.044 138 I HN 0.272 nan 8.210 nan 0.000 0.408 139 F N 1.711 121.637 119.950 -0.040 0.000 2.171 139 F HA -0.289 4.238 4.527 -0.000 0.000 0.300 139 F C 2.056 177.875 175.800 0.031 0.000 1.090 139 F CA 1.845 59.829 58.000 -0.027 0.000 1.293 139 F CB -0.236 38.735 39.000 -0.047 0.000 1.013 139 F HN 0.171 nan 8.300 nan 0.000 0.486 140 D N 0.198 120.655 120.400 0.094 0.000 2.123 140 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 140 D C 1.845 178.108 176.300 -0.062 0.000 0.992 140 D CA 1.575 55.594 54.000 0.031 0.000 0.833 140 D CB -0.651 40.201 40.800 0.088 0.000 0.954 140 D HN 0.446 nan 8.370 nan 0.000 0.455 141 N N 0.001 118.671 118.700 -0.050 0.000 2.166 141 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 141 N C 1.918 177.365 175.510 -0.105 0.000 1.019 141 N CA 0.476 53.490 53.050 -0.059 0.000 0.856 141 N CB 0.059 38.524 38.487 -0.037 0.000 0.993 141 N HN 0.167 nan 8.380 nan 0.000 0.426 142 I N 0.646 121.113 120.570 -0.172 0.000 2.493 142 I HA -0.197 3.973 4.170 -0.000 0.000 0.254 142 I C 1.776 177.740 176.117 -0.254 0.000 1.160 142 I CA 0.904 62.076 61.300 -0.214 0.000 1.445 142 I CB -0.244 37.592 38.000 -0.273 0.000 1.086 142 I HN 0.179 nan 8.210 nan 0.000 0.433 143 I N 0.362 120.740 120.570 -0.319 0.000 2.353 143 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 143 I C 2.553 178.602 176.117 -0.113 0.000 1.119 143 I CA 0.962 62.121 61.300 -0.235 0.000 1.417 143 I CB -0.218 37.659 38.000 -0.205 0.000 1.078 143 I HN 0.120 nan 8.210 nan 0.000 0.421 144 S N 0.548 116.195 115.700 -0.089 0.000 2.402 144 S HA -0.275 4.195 4.470 -0.000 0.000 0.233 144 S C 1.840 176.414 174.600 -0.044 0.000 1.030 144 S CA 1.383 59.553 58.200 -0.050 0.000 1.003 144 S CB -0.364 62.812 63.200 -0.039 0.000 0.813 144 S HN 0.546 nan 8.310 nan 0.000 0.477 145 Q N 0.254 120.020 119.800 -0.057 0.000 2.297 145 Q HA 0.157 4.497 4.340 -0.000 0.000 0.204 145 Q C 1.257 177.236 176.000 -0.036 0.000 0.962 145 Q CA 0.379 56.157 55.803 -0.042 0.000 0.879 145 Q CB -0.238 28.473 28.738 -0.045 0.000 0.947 145 Q HN 0.589 nan 8.270 nan 0.000 0.462 146 G N 1.389 110.163 108.800 -0.044 0.000 2.350 146 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.298 146 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.298 146 G C 0.554 175.441 174.900 -0.022 0.000 1.037 146 G CA 0.451 45.533 45.100 -0.029 0.000 1.074 146 G HN 0.386 nan 8.290 nan 0.000 0.511 147 V N -2.946 116.951 119.914 -0.028 0.000 3.359 147 V HA 0.478 4.598 4.120 -0.000 0.000 0.245 147 V C 1.837 177.926 176.094 -0.008 0.000 1.247 147 V CA 0.400 62.690 62.300 -0.016 0.000 1.145 147 V CB -0.378 31.434 31.823 -0.019 0.000 0.906 147 V HN 0.399 nan 8.190 nan 0.000 0.464 148 L N 0.755 121.969 121.223 -0.015 0.000 2.456 148 L HA 0.167 4.507 4.340 -0.000 0.000 0.266 148 L C 1.724 178.609 176.870 0.025 0.000 1.258 148 L CA 0.609 55.455 54.840 0.010 0.000 0.823 148 L CB -0.045 42.018 42.059 0.007 0.000 1.100 148 L HN 0.162 nan 8.230 nan 0.000 0.531 149 K N -0.382 120.045 120.400 0.045 0.000 2.399 149 K HA 0.217 4.537 4.320 -0.000 0.000 0.196 149 K C -0.330 176.303 176.600 0.054 0.000 1.117 149 K CA 0.360 56.673 56.287 0.043 0.000 0.965 149 K CB 0.698 33.224 32.500 0.044 0.000 0.983 149 K HN 0.541 nan 8.250 nan 0.000 0.531 150 E N 0.787 121.035 120.200 0.081 0.000 2.308 150 E HA 0.083 4.433 4.350 -0.000 0.000 0.275 150 E C -1.428 175.270 176.600 0.163 0.000 0.890 150 E CA -0.365 56.093 56.400 0.096 0.000 0.754 150 E CB 1.985 31.732 29.700 0.078 0.000 1.207 150 E HN -0.002 nan 8.360 nan 0.000 0.426 151 D N 3.104 123.603 120.400 0.164 0.000 2.848 151 D HA 0.071 4.711 4.640 -0.000 0.000 0.232 151 D C -0.622 175.875 176.300 0.329 0.000 1.107 151 D CA 0.311 54.468 54.000 0.262 0.000 1.020 151 D CB -0.065 40.855 40.800 0.201 0.000 1.148 151 D HN 0.241 nan 8.370 nan 0.000 0.453 152 V N -1.212 118.901 119.914 0.332 0.000 3.206 152 V HA 0.843 4.963 4.120 -0.000 0.000 0.305 152 V C -1.204 175.008 176.094 0.196 0.000 1.257 152 V CA -1.130 61.245 62.300 0.125 0.000 1.057 152 V CB 2.219 34.049 31.823 0.011 0.000 1.075 152 V HN 0.071 nan 8.190 nan 0.000 0.443 153 F N -0.662 119.235 119.950 -0.088 0.000 2.635 153 F HA 0.899 5.426 4.527 -0.000 0.000 0.314 153 F C -0.713 175.027 175.800 -0.100 0.000 1.119 153 F CA -0.557 57.346 58.000 -0.161 0.000 1.000 153 F CB 1.207 39.948 39.000 -0.431 0.000 1.278 153 F HN 0.555 nan 8.300 nan 0.000 0.446 154 S N 2.092 117.876 115.700 0.140 0.000 2.578 154 S HA 0.766 5.236 4.470 -0.000 0.000 0.301 154 S C -1.362 173.139 174.600 -0.165 0.000 1.091 154 S CA -0.596 57.644 58.200 0.067 0.000 1.032 154 S CB 1.725 65.052 63.200 0.210 0.000 1.064 154 S HN 0.504 nan 8.310 nan 0.000 0.508 155 F N 1.383 121.111 119.950 -0.370 0.000 2.538 155 F HA 0.579 5.106 4.527 -0.000 0.000 0.325 155 F C -0.630 174.784 175.800 -0.642 0.000 1.066 155 F CA -0.713 57.032 58.000 -0.425 0.000 0.946 155 F CB 1.505 40.259 39.000 -0.411 0.000 1.199 155 F HN 0.602 nan 8.300 nan 0.000 0.473 156 Y N 3.422 123.528 120.300 -0.322 0.000 2.294 156 Y HA 0.380 4.930 4.550 -0.000 0.000 0.329 156 Y C -2.064 173.869 175.900 0.056 0.000 1.135 156 Y CA -1.247 56.720 58.100 -0.221 0.000 1.213 156 Y CB 0.376 38.734 38.460 -0.170 0.000 1.141 156 Y HN 0.559 nan 8.280 nan 0.000 0.446 157 Y N 5.580 125.429 120.300 -0.753 0.000 2.328 157 Y HA 0.287 4.837 4.550 -0.000 0.000 0.337 157 Y C 0.418 175.881 175.900 -0.729 0.000 1.008 157 Y CA -0.950 56.620 58.100 -0.885 0.000 1.129 157 Y CB 1.456 39.186 38.460 -1.216 0.000 1.185 157 Y HN 0.648 nan 8.280 nan 0.000 0.476 158 N N 1.469 120.011 118.700 -0.264 0.000 2.458 158 N HA 0.181 4.921 4.740 -0.000 0.000 0.271 158 N C 0.524 176.086 175.510 0.087 0.000 1.210 158 N CA -0.693 52.268 53.050 -0.148 0.000 0.978 158 N CB 0.936 39.402 38.487 -0.034 0.000 1.206 158 N HN 0.585 nan 8.380 nan 0.000 0.536 159 R N 1.161 121.700 120.500 0.064 0.000 2.339 159 R HA 0.016 4.356 4.340 -0.000 0.000 0.199 159 R C -0.733 175.590 176.300 0.039 0.000 1.018 159 R CA 0.320 56.453 56.100 0.055 0.000 1.036 159 R CB -0.769 29.552 30.300 0.034 0.000 0.899 159 R HN 0.742 nan 8.270 nan 0.000 0.473 160 D N -1.814 118.601 120.400 0.026 0.000 10.806 160 D HA -0.213 4.427 4.640 -0.000 0.000 0.351 160 D C -0.625 175.680 176.300 0.007 0.000 3.130 160 D CA 1.001 54.995 54.000 -0.010 0.000 2.646 160 D CB -0.484 40.299 40.800 -0.029 0.000 1.204 160 D HN 0.180 nan 8.370 nan 0.000 0.941 166 G N 1.616 110.454 108.800 0.063 0.000 2.744 166 G HA2 0.578 4.538 3.960 -0.000 0.000 0.211 166 G HA3 0.578 4.538 3.960 -0.000 0.000 0.211 166 G C 0.463 175.402 174.900 0.065 0.000 1.146 166 G CA 0.539 45.648 45.100 0.015 0.000 0.787 166 G HN 1.390 nan 8.290 nan 0.000 0.534 167 G N -1.453 107.409 108.800 0.102 0.000 2.316 167 G HA2 0.473 4.433 3.960 -0.000 0.000 0.296 167 G HA3 0.473 4.433 3.960 -0.000 0.000 0.296 167 G C -2.097 172.892 174.900 0.149 0.000 1.399 167 G CA -0.355 44.812 45.100 0.112 0.000 0.833 167 G HN 0.443 nan 8.290 nan 0.000 0.565 168 Q N -0.322 119.571 119.800 0.155 0.000 2.468 168 Q HA 0.490 4.830 4.340 -0.000 0.000 0.263 168 Q C -1.861 174.051 176.000 -0.146 0.000 0.979 168 Q CA -0.714 55.102 55.803 0.021 0.000 0.932 168 Q CB 2.058 30.813 28.738 0.028 0.000 1.462 168 Q HN 0.635 nan 8.270 nan 0.000 0.403 169 I N 2.916 123.293 120.570 -0.323 0.000 2.493 169 I HA 0.502 4.672 4.170 -0.000 0.000 0.298 169 I C -0.563 175.349 176.117 -0.342 0.000 0.998 169 I CA -1.113 59.825 61.300 -0.603 0.000 1.137 169 I CB 2.122 39.534 38.000 -0.980 0.000 1.310 169 I HN 0.374 nan 8.210 nan 0.000 0.445 170 V N 6.570 126.340 119.914 -0.241 0.000 2.407 170 V HA 0.326 4.446 4.120 -0.000 0.000 0.291 170 V C -0.194 175.891 176.094 -0.015 0.000 1.018 170 V CA -0.731 61.530 62.300 -0.066 0.000 0.842 170 V CB 1.689 33.551 31.823 0.066 0.000 0.996 170 V HN 0.366 nan 8.190 nan 0.000 0.426 171 L N 3.977 125.203 121.223 0.005 0.000 2.305 171 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 171 L C 1.333 178.323 176.870 0.200 0.000 1.085 171 L CA 0.847 55.776 54.840 0.150 0.000 0.813 171 L CB 0.161 42.285 42.059 0.108 0.000 1.157 171 L HN 1.004 nan 8.230 nan 0.000 0.436 172 G N 2.395 111.399 108.800 0.339 0.000 2.179 172 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.257 172 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.257 172 G C 0.451 175.443 174.900 0.154 0.000 1.010 172 G CA 0.521 45.767 45.100 0.243 0.000 0.736 172 G HN 1.259 nan 8.290 nan 0.000 0.513 173 G N -2.231 106.655 108.800 0.143 0.000 2.348 173 G HA2 0.748 4.708 3.960 -0.000 0.000 0.296 173 G HA3 0.748 4.708 3.960 -0.000 0.000 0.296 173 G C -0.813 174.154 174.900 0.111 0.000 1.258 173 G CA 0.653 45.815 45.100 0.103 0.000 0.868 173 G HN 1.306 nan 8.290 nan 0.000 0.488 174 S N -1.238 114.541 115.700 0.132 0.000 2.697 174 S HA 0.659 5.129 4.470 -0.000 0.000 0.289 174 S C -2.155 172.599 174.600 0.256 0.000 1.149 174 S CA -0.416 57.913 58.200 0.215 0.000 0.850 174 S CB 2.146 65.427 63.200 0.135 0.000 1.151 174 S HN 0.711 nan 8.310 nan 0.000 0.491 175 D N 1.004 121.616 120.400 0.353 0.000 2.421 175 D HA 0.469 5.109 4.640 -0.000 0.000 0.254 175 D C -2.158 174.260 176.300 0.196 0.000 1.238 175 D CA -1.982 52.176 54.000 0.264 0.000 0.919 175 D CB 1.821 42.800 40.800 0.298 0.000 1.152 175 D HN 0.085 nan 8.370 nan 0.000 0.552 176 P HA -0.121 nan 4.420 nan 0.000 0.223 176 P C 1.062 178.039 177.300 -0.539 0.000 1.144 176 P CA 0.745 63.546 63.100 -0.498 0.000 0.783 176 P CB 0.456 31.995 31.700 -0.267 0.000 0.771 177 Q N -1.159 118.438 119.800 -0.339 0.000 2.369 177 Q HA -0.116 4.224 4.340 -0.000 0.000 0.206 177 Q C 0.440 176.048 176.000 -0.655 0.000 0.963 177 Q CA 1.416 56.941 55.803 -0.464 0.000 0.894 177 Q CB -0.678 27.785 28.738 -0.459 0.000 0.965 177 Q HN 0.423 nan 8.270 nan 0.000 0.475 178 H N -1.064 117.849 119.070 -0.262 0.000 2.481 178 H HA 0.293 4.849 4.556 -0.000 0.000 0.273 178 H C -1.358 173.957 175.328 -0.022 0.000 1.145 178 H CA -0.322 55.577 56.048 -0.248 0.000 0.964 178 H CB 0.013 29.451 29.762 -0.541 0.000 1.722 178 H HN 0.117 nan 8.280 nan 0.000 0.573 179 Y N -1.605 118.579 120.300 -0.193 0.000 2.661 179 Y HA 0.357 4.907 4.550 -0.000 0.000 0.339 179 Y C -1.882 173.883 175.900 -0.224 0.000 1.186 179 Y CA -1.462 56.505 58.100 -0.223 0.000 1.137 179 Y CB 0.981 39.133 38.460 -0.513 0.000 1.354 179 Y HN 0.155 nan 8.280 nan 0.000 0.469 180 E N 1.797 121.935 120.200 -0.102 0.000 2.410 180 E HA 0.767 5.117 4.350 -0.000 0.000 0.269 180 E C 0.099 176.696 176.600 -0.005 0.000 0.937 180 E CA -1.174 55.148 56.400 -0.131 0.000 0.793 180 E CB 2.522 32.164 29.700 -0.097 0.000 1.314 180 E HN 1.702 nan 8.360 nan 0.000 0.447 181 G N 0.760 109.555 108.800 -0.008 0.000 2.642 181 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.231 181 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.231 181 G C -1.058 173.873 174.900 0.052 0.000 1.338 181 G CA -0.196 44.931 45.100 0.046 0.000 0.883 181 G HN 0.666 nan 8.290 nan 0.000 0.570 182 N N -1.009 117.732 118.700 0.068 0.000 2.269 182 N HA 0.631 5.371 4.740 -0.000 0.000 0.304 182 N C -0.511 174.957 175.510 -0.070 0.000 1.072 182 N CA -0.646 52.404 53.050 0.001 0.000 0.802 182 N CB 1.201 39.658 38.487 -0.049 0.000 1.348 182 N HN 0.438 nan 8.380 nan 0.000 0.484 183 F N 1.241 121.144 119.950 -0.079 0.000 2.538 183 F HA 0.099 4.626 4.527 -0.000 0.000 0.371 183 F C 0.513 176.143 175.800 -0.285 0.000 1.087 183 F CA 0.427 58.289 58.000 -0.230 0.000 1.250 183 F CB 0.263 38.923 39.000 -0.567 0.000 1.110 183 F HN 0.389 nan 8.300 nan 0.000 0.570 184 H N 2.774 121.902 119.070 0.097 0.000 2.551 184 H HA 0.330 4.886 4.556 -0.000 0.000 0.321 184 H C -0.959 174.451 175.328 0.137 0.000 1.028 184 H CA -0.681 55.471 56.048 0.174 0.000 1.215 184 H CB 0.463 30.320 29.762 0.158 0.000 1.414 184 H HN 0.381 nan 8.280 nan 0.000 0.480 185 Y N 2.073 122.525 120.300 0.252 0.000 2.354 185 Y HA 0.433 4.983 4.550 -0.000 0.000 0.322 185 Y C -0.112 175.886 175.900 0.163 0.000 1.253 185 Y CA -0.869 57.348 58.100 0.195 0.000 1.272 185 Y CB 0.724 39.239 38.460 0.092 0.000 1.255 185 Y HN 0.410 nan 8.280 nan 0.000 0.500 186 I N 1.527 122.278 120.570 0.302 0.000 2.534 186 I HA 0.258 4.428 4.170 -0.000 0.000 0.288 186 I C -0.851 175.365 176.117 0.166 0.000 1.077 186 I CA -0.863 60.545 61.300 0.180 0.000 1.051 186 I CB 1.550 39.617 38.000 0.112 0.000 1.234 186 I HN 0.533 nan 8.210 nan 0.000 0.425 187 N N 4.854 123.624 118.700 0.117 0.000 2.482 187 N HA 0.430 5.170 4.740 -0.000 0.000 0.260 187 N C -0.734 174.823 175.510 0.079 0.000 1.236 187 N CA -0.380 52.725 53.050 0.091 0.000 0.938 187 N CB 0.626 39.145 38.487 0.054 0.000 1.128 187 N HN 0.429 nan 8.380 nan 0.000 0.448 188 L N 2.855 124.117 121.223 0.066 0.000 2.410 188 L HA 0.129 4.469 4.340 -0.000 0.000 0.273 188 L C 1.424 178.296 176.870 0.003 0.000 1.152 188 L CA -0.200 54.665 54.840 0.042 0.000 0.855 188 L CB 0.390 42.441 42.059 -0.014 0.000 1.129 188 L HN 0.613 nan 8.230 nan 0.000 0.463 189 I N 1.887 122.464 120.570 0.012 0.000 2.036 189 I HA -0.210 3.960 4.170 -0.000 0.000 0.231 189 I C 1.161 177.259 176.117 -0.031 0.000 1.044 189 I CA 1.572 62.873 61.300 0.001 0.000 1.315 189 I CB -0.256 37.753 38.000 0.016 0.000 1.051 189 I HN 0.520 nan 8.210 nan 0.000 0.391 190 K N 1.758 122.128 120.400 -0.049 0.000 2.484 190 K HA 0.229 4.549 4.320 -0.000 0.000 0.226 190 K C -0.715 175.784 176.600 -0.168 0.000 1.031 190 K CA -0.351 55.885 56.287 -0.086 0.000 1.026 190 K CB 0.277 32.744 32.500 -0.056 0.000 1.412 190 K HN 0.062 nan 8.250 nan 0.000 0.492 191 T N 2.008 116.417 114.554 -0.241 0.000 2.897 191 T HA 0.237 4.587 4.350 -0.000 0.000 0.304 191 T C 1.151 175.517 174.700 -0.557 0.000 1.051 191 T CA 1.679 63.492 62.100 -0.477 0.000 1.132 191 T CB 0.303 68.890 68.868 -0.469 0.000 1.066 191 T HN 0.854 nan 8.240 nan 0.000 0.518 192 G N 1.145 109.366 108.800 -0.965 0.000 2.367 192 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.181 192 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.181 192 G C -0.231 174.548 174.900 -0.202 0.000 1.000 192 G CA -0.169 44.566 45.100 -0.607 0.000 0.693 192 G HN 0.923 nan 8.290 nan 0.000 0.480 193 V N -0.820 118.972 119.914 -0.205 0.000 2.808 193 V HA 0.533 4.653 4.120 -0.000 0.000 0.308 193 V C -0.401 175.773 176.094 0.134 0.000 1.099 193 V CA -0.938 61.419 62.300 0.094 0.000 0.920 193 V CB 1.667 33.538 31.823 0.082 0.000 1.014 193 V HN 0.294 nan 8.190 nan 0.000 0.425 194 W N 2.599 124.135 121.300 0.393 0.000 1.303 194 W HA 0.408 5.068 4.660 -0.000 0.000 0.478 194 W C 0.642 177.284 176.519 0.204 0.000 0.604 194 W CA 0.147 57.696 57.345 0.340 0.000 2.319 194 W CB 0.166 29.822 29.460 0.327 0.000 1.443 194 W HN 0.569 nan 8.180 nan 0.000 0.249 195 Q N 2.238 122.206 119.800 0.279 0.000 2.337 195 Q HA 0.598 4.938 4.340 -0.000 0.000 0.266 195 Q C -0.316 175.763 176.000 0.132 0.000 1.023 195 Q CA -0.804 55.109 55.803 0.183 0.000 0.829 195 Q CB 1.669 30.486 28.738 0.132 0.000 1.306 195 Q HN 0.424 nan 8.270 nan 0.000 0.449 196 I N -0.420 120.209 120.570 0.098 0.000 2.846 196 I HA 0.488 4.658 4.170 -0.000 0.000 0.307 196 I C -0.754 175.384 176.117 0.036 0.000 1.053 196 I CA -1.225 60.112 61.300 0.062 0.000 1.050 196 I CB 1.992 40.016 38.000 0.041 0.000 1.239 196 I HN 0.460 nan 8.210 nan 0.000 0.439 197 Q N 4.280 124.098 119.800 0.030 0.000 2.452 197 Q HA 0.321 4.661 4.340 -0.000 0.000 0.230 197 Q C -0.590 175.418 176.000 0.013 0.000 1.180 197 Q CA 0.076 55.897 55.803 0.031 0.000 0.914 197 Q CB 0.388 29.148 28.738 0.036 0.000 1.408 197 Q HN 0.758 nan 8.270 nan 0.000 0.520 198 M N 3.192 122.793 119.600 0.002 0.000 2.233 198 M HA 0.231 4.711 4.480 -0.000 0.000 0.350 198 M C -0.502 175.812 176.300 0.023 0.000 1.176 198 M CA 0.091 55.375 55.300 -0.026 0.000 1.150 198 M CB 0.719 33.263 32.600 -0.093 0.000 1.530 198 M HN 0.282 nan 8.290 nan 0.000 0.459 199 K N 3.366 123.814 120.400 0.080 0.000 2.724 199 K HA 0.521 4.841 4.320 -0.000 0.000 0.198 199 K C -0.989 175.637 176.600 0.042 0.000 1.099 199 K CA 0.398 56.752 56.287 0.112 0.000 1.025 199 K CB 0.405 33.065 32.500 0.267 0.000 1.509 199 K HN 0.911 nan 8.250 nan 0.000 0.564 200 G N 0.213 108.995 108.800 -0.030 0.000 3.190 200 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 200 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 200 G C -0.928 173.867 174.900 -0.174 0.000 1.033 200 G CA -0.670 44.377 45.100 -0.087 0.000 0.797 200 G HN 0.185 nan 8.290 nan 0.000 0.567 201 V N 1.822 121.569 119.914 -0.279 0.000 2.617 201 V HA 0.848 4.968 4.120 -0.000 0.000 0.298 201 V C 0.795 176.694 176.094 -0.325 0.000 1.048 201 V CA 0.168 62.173 62.300 -0.491 0.000 0.964 201 V CB 1.835 33.240 31.823 -0.696 0.000 1.004 201 V HN 1.373 nan 8.190 nan 0.000 0.466 202 S N 2.008 117.489 115.700 -0.365 0.000 2.536 202 S HA 0.523 4.993 4.470 -0.000 0.000 0.287 202 S C -0.256 174.225 174.600 -0.198 0.000 1.101 202 S CA -0.560 57.510 58.200 -0.216 0.000 0.950 202 S CB 1.886 64.995 63.200 -0.150 0.000 1.056 202 S HN 0.431 nan 8.310 nan 0.000 0.481 203 V N 4.375 124.215 119.914 -0.123 0.000 3.110 203 V HA 0.449 4.569 4.120 -0.000 0.000 0.368 203 V C 1.622 177.688 176.094 -0.046 0.000 1.332 203 V CA 0.413 62.662 62.300 -0.086 0.000 1.287 203 V CB -0.978 30.808 31.823 -0.062 0.000 1.277 203 V HN 1.252 nan 8.190 nan 0.000 0.502 204 G N 1.101 109.871 108.800 -0.050 0.000 5.064 204 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.277 204 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.277 204 G C 1.195 176.079 174.900 -0.027 0.000 1.580 204 G CA 0.850 45.934 45.100 -0.026 0.000 1.109 204 G HN 0.484 nan 8.290 nan 0.000 0.695 205 S N 0.642 116.330 115.700 -0.021 0.000 2.339 205 S HA 0.222 4.692 4.470 -0.000 0.000 0.213 205 S C 1.686 176.270 174.600 -0.026 0.000 1.033 205 S CA 1.520 59.708 58.200 -0.020 0.000 0.950 205 S CB -0.437 62.756 63.200 -0.011 0.000 0.893 205 S HN 1.806 nan 8.310 nan 0.000 0.492 206 S N 2.271 117.956 115.700 -0.025 0.000 3.072 206 S HA 0.221 4.691 4.470 -0.000 0.000 0.306 206 S C -0.034 174.542 174.600 -0.040 0.000 1.207 206 S CA -0.420 57.764 58.200 -0.027 0.000 1.008 206 S CB 0.113 63.301 63.200 -0.020 0.000 1.390 206 S HN 0.303 nan 8.310 nan 0.000 0.523 207 T N 4.817 119.343 114.554 -0.047 0.000 4.210 207 T HA 0.139 4.489 4.350 -0.000 0.000 0.229 207 T C 0.075 174.743 174.700 -0.054 0.000 0.813 207 T CA -0.253 61.808 62.100 -0.064 0.000 0.888 207 T CB -1.407 67.418 68.868 -0.071 0.000 1.327 207 T HN 0.627 nan 8.240 nan 0.000 0.739 208 L N 0.633 121.832 121.223 -0.040 0.000 2.287 208 L HA 0.782 5.122 4.340 -0.000 0.000 0.280 208 L C -0.389 176.477 176.870 -0.005 0.000 1.055 208 L CA -0.432 54.396 54.840 -0.020 0.000 0.863 208 L CB -0.226 41.826 42.059 -0.011 0.000 1.245 208 L HN 0.140 nan 8.230 nan 0.000 0.432 209 L N 2.770 123.995 121.223 0.005 0.000 3.870 209 L HA 0.051 4.391 4.340 -0.000 0.000 0.232 209 L C 0.442 177.342 176.870 0.051 0.000 1.017 209 L CA -0.799 54.076 54.840 0.059 0.000 1.032 209 L CB 1.217 43.320 42.059 0.072 0.000 1.585 209 L HN 0.730 nan 8.230 nan 0.000 0.417 210 c N 1.279 119.965 118.600 0.144 0.000 4.252 210 c HA -0.174 4.396 4.570 -0.000 0.000 0.285 210 c C 1.055 175.173 174.090 0.046 0.000 1.466 210 c CA 1.241 57.648 56.329 0.129 0.000 1.946 210 c CB -2.169 40.361 42.510 0.035 0.000 1.366 210 c HN 0.829 nan 8.230 nan 0.000 0.783 211 E N 1.311 121.526 120.200 0.026 0.000 2.481 211 E HA 0.326 4.676 4.350 -0.000 0.000 0.263 211 E C 0.936 177.544 176.600 0.015 0.000 0.992 211 E CA 1.148 57.548 56.400 -0.001 0.000 0.938 211 E CB 0.230 29.928 29.700 -0.004 0.000 0.933 211 E HN 0.644 nan 8.360 nan 0.000 0.453 212 D N 0.498 120.899 120.400 0.001 0.000 4.899 212 D HA -0.109 4.531 4.640 -0.000 0.000 0.147 212 D C 0.152 176.464 176.300 0.020 0.000 0.659 212 D CA 1.416 55.423 54.000 0.012 0.000 1.443 212 D CB -1.263 39.552 40.800 0.025 0.000 0.922 212 D HN 0.664 nan 8.370 nan 0.000 0.544 213 G N 0.663 109.487 108.800 0.039 0.000 3.748 213 G HA2 0.514 4.474 3.960 -0.000 0.000 0.292 213 G HA3 0.514 4.474 3.960 -0.000 0.000 0.292 213 G C 0.099 175.043 174.900 0.074 0.000 3.340 213 G CA 0.144 45.273 45.100 0.048 0.000 0.603 213 G HN 0.841 nan 8.290 nan 0.000 0.290 214 c N 0.697 119.356 118.600 0.097 0.000 2.345 214 c HA 0.918 5.488 4.570 -0.000 0.000 0.369 214 c C 0.260 174.440 174.090 0.150 0.000 1.273 214 c CA -1.041 55.386 56.329 0.163 0.000 2.310 214 c CB 0.515 43.199 42.510 0.291 0.000 2.219 214 c HN 0.444 nan 8.230 nan 0.000 0.587 215 L N 1.325 122.674 121.223 0.210 0.000 2.358 215 L HA 0.800 5.140 4.340 -0.000 0.000 0.268 215 L C 0.468 177.477 176.870 0.232 0.000 1.032 215 L CA -0.210 54.733 54.840 0.173 0.000 0.805 215 L CB 1.293 43.438 42.059 0.144 0.000 1.253 215 L HN 1.155 nan 8.230 nan 0.000 0.452 216 A N 2.038 124.944 122.820 0.143 0.000 2.437 216 A HA 0.572 4.892 4.320 -0.000 0.000 0.293 216 A C -1.410 176.231 177.584 0.095 0.000 1.038 216 A CA -0.428 51.686 52.037 0.129 0.000 0.708 216 A CB 0.992 19.983 19.000 -0.015 0.000 1.251 216 A HN 0.583 nan 8.150 nan 0.000 0.409 217 L N 2.896 124.194 121.223 0.125 0.000 2.312 217 L HA 0.453 4.793 4.340 -0.000 0.000 0.281 217 L C -0.451 176.464 176.870 0.076 0.000 1.070 217 L CA -0.596 54.323 54.840 0.131 0.000 0.805 217 L CB 1.723 43.872 42.059 0.150 0.000 1.174 217 L HN 0.523 nan 8.230 nan 0.000 0.434 218 V N 2.473 122.460 119.914 0.122 0.000 2.184 218 V HA 0.128 4.248 4.120 -0.000 0.000 0.262 218 V C -0.204 175.951 176.094 0.102 0.000 1.209 218 V CA -0.557 61.781 62.300 0.063 0.000 1.070 218 V CB 0.427 32.284 31.823 0.057 0.000 1.244 218 V HN 0.570 nan 8.190 nan 0.000 0.477 219 D N 2.653 123.076 120.400 0.038 0.000 2.411 219 D HA 0.169 4.809 4.640 -0.000 0.000 0.225 219 D C 1.605 177.858 176.300 -0.078 0.000 1.156 219 D CA 0.160 54.161 54.000 0.003 0.000 0.874 219 D CB 1.740 42.581 40.800 0.067 0.000 1.034 219 D HN 0.573 nan 8.370 nan 0.000 0.502 220 T N -0.211 114.189 114.554 -0.257 0.000 2.951 220 T HA -0.022 4.328 4.350 -0.000 0.000 0.268 220 T C 1.776 176.465 174.700 -0.019 0.000 1.073 220 T CA 0.614 62.497 62.100 -0.362 0.000 1.134 220 T CB -0.016 68.223 68.868 -1.049 0.000 0.884 220 T HN 0.300 nan 8.240 nan 0.000 0.479 221 G N 0.844 109.632 108.800 -0.020 0.000 2.920 221 G HA2 0.487 4.447 3.960 -0.000 0.000 0.208 221 G HA3 0.487 4.447 3.960 -0.000 0.000 0.208 221 G C 0.419 175.371 174.900 0.087 0.000 1.159 221 G CA 0.047 45.178 45.100 0.051 0.000 0.784 221 G HN 0.840 nan 8.290 nan 0.000 0.535 222 A N 0.349 123.229 122.820 0.099 0.000 2.305 222 A HA 0.613 4.933 4.320 -0.000 0.000 0.322 222 A C 1.396 179.065 177.584 0.141 0.000 1.187 222 A CA 0.331 52.438 52.037 0.115 0.000 0.825 222 A CB 1.211 20.285 19.000 0.124 0.000 1.164 222 A HN 0.437 nan 8.150 nan 0.000 0.498 223 S N 2.101 117.850 115.700 0.081 0.000 2.388 223 S HA 0.094 4.564 4.470 -0.000 0.000 0.223 223 S C 0.681 175.452 174.600 0.284 0.000 1.034 223 S CA 0.460 58.732 58.200 0.119 0.000 0.963 223 S CB -0.406 62.751 63.200 -0.072 0.000 0.827 223 S HN 0.688 nan 8.310 nan 0.000 0.481 224 Y N 0.248 120.578 120.300 0.051 0.000 2.654 224 Y HA 0.602 5.152 4.550 -0.000 0.000 0.328 224 Y C 0.288 176.224 175.900 0.061 0.000 1.174 224 Y CA -1.768 56.337 58.100 0.007 0.000 1.293 224 Y CB 0.893 39.191 38.460 -0.269 0.000 1.464 224 Y HN 0.040 nan 8.280 nan 0.000 0.559 225 I N 1.626 122.368 120.570 0.287 0.000 2.353 225 I HA 0.183 4.353 4.170 -0.000 0.000 0.293 225 I C -0.310 176.002 176.117 0.325 0.000 0.992 225 I CA -0.161 61.310 61.300 0.285 0.000 1.268 225 I CB 1.373 39.560 38.000 0.312 0.000 1.387 225 I HN 0.488 nan 8.210 nan 0.000 0.478 226 S N 4.588 120.489 115.700 0.334 0.000 2.566 226 S HA 0.944 5.414 4.470 -0.000 0.000 0.298 226 S C -0.521 174.144 174.600 0.109 0.000 1.083 226 S CA -0.597 57.769 58.200 0.277 0.000 0.978 226 S CB 2.408 65.773 63.200 0.275 0.000 1.073 226 S HN 0.852 nan 8.310 nan 0.000 0.491 227 G N 0.764 109.426 108.800 -0.230 0.000 2.684 227 G HA2 0.583 4.543 3.960 -0.000 0.000 0.290 227 G HA3 0.583 4.543 3.960 -0.000 0.000 0.290 227 G C -0.431 174.155 174.900 -0.524 0.000 1.425 227 G CA -0.320 44.242 45.100 -0.897 0.000 0.822 227 G HN 1.466 nan 8.290 nan 0.000 0.482 228 S N -0.647 114.736 115.700 -0.528 0.000 2.553 228 S HA 0.084 4.554 4.470 -0.000 0.000 0.271 228 S C 1.422 175.907 174.600 -0.192 0.000 1.362 228 S CA 0.959 59.001 58.200 -0.263 0.000 1.010 228 S CB 0.693 63.770 63.200 -0.204 0.000 0.865 228 S HN 0.622 nan 8.310 nan 0.000 0.543 229 T N 2.045 116.538 114.554 -0.101 0.000 2.833 229 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 229 T C 2.113 176.789 174.700 -0.041 0.000 1.054 229 T CA 1.640 63.712 62.100 -0.047 0.000 1.135 229 T CB -0.529 68.327 68.868 -0.019 0.000 0.869 229 T HN 0.646 nan 8.240 nan 0.000 0.466 230 S N 1.280 116.948 115.700 -0.054 0.000 2.343 230 S HA -0.098 4.372 4.470 -0.000 0.000 0.219 230 S C 2.514 177.085 174.600 -0.049 0.000 1.033 230 S CA 1.250 59.430 58.200 -0.035 0.000 1.014 230 S CB -0.493 62.690 63.200 -0.028 0.000 0.915 230 S HN 0.461 nan 8.310 nan 0.000 0.435 231 S N 1.773 117.418 115.700 -0.093 0.000 2.378 231 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 231 S C 1.831 176.377 174.600 -0.091 0.000 1.052 231 S CA 1.408 59.550 58.200 -0.098 0.000 1.084 231 S CB -0.593 62.435 63.200 -0.288 0.000 0.950 231 S HN 0.313 nan 8.310 nan 0.000 0.440 232 I N 1.735 122.214 120.570 -0.151 0.000 2.208 232 I HA -0.112 4.058 4.170 -0.000 0.000 0.245 232 I C 2.519 178.535 176.117 -0.168 0.000 1.097 232 I CA 1.214 62.434 61.300 -0.133 0.000 1.363 232 I CB -1.511 36.435 38.000 -0.089 0.000 1.051 232 I HN 0.273 nan 8.210 nan 0.000 0.413 233 E N 0.919 121.074 120.200 -0.075 0.000 2.058 233 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 233 E C 2.172 178.740 176.600 -0.053 0.000 0.997 233 E CA 1.202 57.585 56.400 -0.027 0.000 0.801 233 E CB -0.167 29.560 29.700 0.044 0.000 0.746 233 E HN 0.442 nan 8.360 nan 0.000 0.450 234 K N 0.756 121.136 120.400 -0.033 0.000 1.978 234 K HA -0.146 4.174 4.320 -0.000 0.000 0.214 234 K C 2.437 179.016 176.600 -0.035 0.000 1.049 234 K CA 1.391 57.668 56.287 -0.017 0.000 0.939 234 K CB -0.414 32.088 32.500 0.004 0.000 0.721 234 K HN 0.083 nan 8.250 nan 0.000 0.441 235 L N 0.475 121.675 121.223 -0.038 0.000 2.079 235 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 235 L C 2.243 179.042 176.870 -0.119 0.000 1.081 235 L CA 1.149 55.960 54.840 -0.050 0.000 0.752 235 L CB -0.178 41.885 42.059 0.007 0.000 0.896 235 L HN 0.340 nan 8.230 nan 0.000 0.433 236 M N 0.489 119.959 119.600 -0.217 0.000 2.218 236 M HA -0.229 4.251 4.480 -0.000 0.000 0.262 236 M C 2.229 178.456 176.300 -0.122 0.000 1.081 236 M CA 2.398 57.508 55.300 -0.316 0.000 1.100 236 M CB -1.364 30.749 32.600 -0.811 0.000 1.258 236 M HN 0.416 nan 8.290 nan 0.000 0.438 237 E N 0.972 121.142 120.200 -0.051 0.000 2.147 237 E HA -0.146 4.204 4.350 -0.000 0.000 0.199 237 E C 1.211 177.816 176.600 0.008 0.000 1.005 237 E CA 1.725 58.137 56.400 0.021 0.000 0.810 237 E CB -0.770 28.956 29.700 0.043 0.000 0.736 237 E HN 0.458 nan 8.360 nan 0.000 0.460 238 A N 0.422 123.234 122.820 -0.013 0.000 2.478 238 A HA 0.258 4.578 4.320 -0.000 0.000 0.239 238 A C 0.981 178.559 177.584 -0.009 0.000 1.480 238 A CA 0.377 52.409 52.037 -0.008 0.000 1.308 238 A CB -0.708 18.283 19.000 -0.015 0.000 0.899 238 A HN 0.395 nan 8.150 nan 0.000 0.600 239 L N -2.947 118.279 121.223 0.003 0.000 3.857 239 L HA 0.273 4.613 4.340 -0.000 0.000 0.369 239 L C 1.364 178.264 176.870 0.050 0.000 1.105 239 L CA 0.365 55.218 54.840 0.022 0.000 1.360 239 L CB 0.263 42.323 42.059 0.002 0.000 1.813 239 L HN 0.539 nan 8.230 nan 0.000 0.630 240 G N 1.223 110.051 108.800 0.046 0.000 2.157 240 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.239 240 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.239 240 G C 0.295 175.243 174.900 0.079 0.000 0.982 240 G CA 0.035 45.170 45.100 0.059 0.000 0.650 240 G HN 0.457 nan 8.290 nan 0.000 0.527 241 A N 0.480 123.350 122.820 0.084 0.000 2.362 241 A HA 0.656 4.976 4.320 -0.000 0.000 0.276 241 A C 0.665 178.362 177.584 0.189 0.000 1.153 241 A CA 0.159 52.274 52.037 0.130 0.000 0.813 241 A CB 0.392 19.453 19.000 0.101 0.000 1.081 241 A HN 0.461 nan 8.150 nan 0.000 0.507 242 K N 1.619 122.132 120.400 0.189 0.000 2.090 242 K HA 0.379 4.699 4.320 -0.000 0.000 0.250 242 K C -0.196 176.533 176.600 0.216 0.000 1.004 242 K CA -0.578 55.808 56.287 0.165 0.000 0.919 242 K CB 1.151 33.700 32.500 0.083 0.000 1.045 242 K HN 0.662 nan 8.250 nan 0.000 0.471 243 K N 1.588 122.014 120.400 0.042 0.000 2.138 243 K HA 0.247 4.567 4.320 -0.000 0.000 0.263 243 K C -0.377 176.046 176.600 -0.295 0.000 0.965 243 K CA -0.423 55.635 56.287 -0.381 0.000 0.868 243 K CB 1.022 33.318 32.500 -0.340 0.000 1.083 243 K HN 0.483 nan 8.250 nan 0.000 0.443 244 R N 2.424 122.697 120.500 -0.378 0.000 3.234 244 R HA 0.334 4.674 4.340 -0.000 0.000 0.223 244 R C 1.124 177.239 176.300 -0.307 0.000 1.644 244 R CA -0.819 55.140 56.100 -0.235 0.000 1.009 244 R CB -0.019 30.204 30.300 -0.128 0.000 1.959 244 R HN 0.498 nan 8.270 nan 0.000 0.534 245 L N -0.078 120.960 121.223 -0.308 0.000 2.179 245 L HA 0.097 4.437 4.340 -0.000 0.000 0.208 245 L C 0.468 176.783 176.870 -0.924 0.000 1.096 245 L CA 1.626 56.106 54.840 -0.599 0.000 0.779 245 L CB 0.269 41.998 42.059 -0.550 0.000 0.922 245 L HN 0.495 nan 8.230 nan 0.000 0.443 246 F N -1.178 118.736 119.950 -0.061 0.000 2.993 246 F HA 0.179 4.706 4.527 -0.000 0.000 0.338 246 F C -1.023 174.801 175.800 0.040 0.000 1.199 246 F CA -0.951 57.035 58.000 -0.024 0.000 1.069 246 F CB 0.876 39.878 39.000 0.003 0.000 1.294 246 F HN 0.064 nan 8.300 nan 0.000 0.513 247 D N -1.541 118.927 120.400 0.112 0.000 2.721 247 D HA 0.128 4.768 4.640 -0.000 0.000 0.221 247 D C -1.007 175.340 176.300 0.078 0.000 1.208 247 D CA -0.634 53.479 54.000 0.188 0.000 0.755 247 D CB 0.024 40.994 40.800 0.284 0.000 1.732 247 D HN -0.186 nan 8.370 nan 0.000 0.490 248 Y N 0.200 120.567 120.300 0.111 0.000 2.357 248 Y HA 0.503 5.053 4.550 -0.000 0.000 0.340 248 Y C 1.462 177.411 175.900 0.082 0.000 1.260 248 Y CA -0.039 58.109 58.100 0.079 0.000 1.425 248 Y CB 0.809 39.312 38.460 0.072 0.000 1.326 248 Y HN 0.517 nan 8.280 nan 0.000 0.580 249 V N -1.433 118.620 119.914 0.231 0.000 3.096 249 V HA 0.888 5.008 4.120 -0.000 0.000 0.310 249 V C -1.426 174.755 176.094 0.144 0.000 1.438 249 V CA -1.001 61.397 62.300 0.162 0.000 1.042 249 V CB 1.714 33.599 31.823 0.104 0.000 1.069 249 V HN 0.569 nan 8.190 nan 0.000 0.470 250 V N -0.016 119.965 119.914 0.112 0.000 3.036 250 V HA 0.537 4.657 4.120 -0.000 0.000 0.288 250 V C -0.681 175.457 176.094 0.073 0.000 1.407 250 V CA -0.710 61.647 62.300 0.095 0.000 0.983 250 V CB 2.124 34.012 31.823 0.108 0.000 1.128 250 V HN 1.267 nan 8.190 nan 0.000 0.439 251 K N 3.121 123.558 120.400 0.061 0.000 2.530 251 K HA 0.030 4.350 4.320 -0.000 0.000 0.280 251 K C 1.002 177.633 176.600 0.052 0.000 1.004 251 K CA 1.240 57.557 56.287 0.050 0.000 1.071 251 K CB 0.025 32.553 32.500 0.047 0.000 0.876 251 K HN 0.807 nan 8.250 nan 0.000 0.487 252 c N 3.322 121.945 118.600 0.037 0.000 2.398 252 c HA -0.183 4.387 4.570 -0.000 0.000 0.276 252 c C 2.174 176.299 174.090 0.058 0.000 1.222 252 c CA 1.419 57.758 56.329 0.018 0.000 1.746 252 c CB -1.170 41.327 42.510 -0.022 0.000 2.039 252 c HN 1.030 nan 8.230 nan 0.000 0.470 253 N N 1.879 120.630 118.700 0.086 0.000 2.364 253 N HA -0.186 4.554 4.740 -0.000 0.000 0.183 253 N C 1.216 176.794 175.510 0.114 0.000 1.022 253 N CA 1.690 54.819 53.050 0.131 0.000 0.883 253 N CB -0.727 37.818 38.487 0.097 0.000 0.965 253 N HN 0.862 nan 8.380 nan 0.000 0.438 254 E N -0.646 119.605 120.200 0.086 0.000 2.451 254 E HA 0.212 4.562 4.350 -0.000 0.000 0.194 254 E C 1.234 177.881 176.600 0.078 0.000 1.027 254 E CA -0.171 56.274 56.400 0.075 0.000 0.914 254 E CB -0.027 29.710 29.700 0.062 0.000 1.054 254 E HN 0.294 nan 8.360 nan 0.000 0.461 255 G N 2.247 111.099 108.800 0.087 0.000 2.404 255 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.213 255 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.213 255 G C -0.636 174.293 174.900 0.049 0.000 1.189 255 G CA 0.196 45.337 45.100 0.067 0.000 0.796 255 G HN 0.254 nan 8.290 nan 0.000 0.532 256 P HA -0.043 nan 4.420 nan 0.000 0.225 256 P C 1.108 178.422 177.300 0.022 0.000 1.141 256 P CA 1.717 64.850 63.100 0.054 0.000 0.774 256 P CB -0.061 31.695 31.700 0.093 0.000 0.760 257 T N -5.197 109.377 114.554 0.035 0.000 3.339 257 T HA 0.314 4.664 4.350 -0.000 0.000 0.292 257 T C 0.106 174.837 174.700 0.051 0.000 1.012 257 T CA -0.377 61.742 62.100 0.033 0.000 0.937 257 T CB -0.734 68.153 68.868 0.031 0.000 1.164 257 T HN -0.118 nan 8.240 nan 0.000 0.509 258 L N 2.783 124.047 121.223 0.069 0.000 2.375 258 L HA 0.503 4.843 4.340 -0.000 0.000 0.271 258 L C -1.620 175.339 176.870 0.148 0.000 1.107 258 L CA -2.466 52.450 54.840 0.127 0.000 0.806 258 L CB 0.525 42.710 42.059 0.211 0.000 1.146 258 L HN 0.092 nan 8.230 nan 0.000 0.447 259 P HA -0.036 nan 4.420 nan 0.000 0.271 259 P C -1.182 176.234 177.300 0.194 0.000 1.233 259 P CA -0.174 62.997 63.100 0.119 0.000 0.795 259 P CB 0.575 32.317 31.700 0.070 0.000 0.936 260 D N -0.077 120.402 120.400 0.132 0.000 2.193 260 D HA 0.405 5.045 4.640 -0.000 0.000 0.249 260 D C 0.046 176.408 176.300 0.103 0.000 1.034 260 D CA -0.057 54.041 54.000 0.163 0.000 0.902 260 D CB 0.625 41.481 40.800 0.094 0.000 1.182 260 D HN 0.118 nan 8.370 nan 0.000 0.436 261 I N 0.688 121.338 120.570 0.133 0.000 2.474 261 I HA 0.383 4.553 4.170 -0.000 0.000 0.294 261 I C 0.190 176.294 176.117 -0.021 0.000 1.005 261 I CA -0.662 60.618 61.300 -0.033 0.000 1.113 261 I CB 1.190 39.151 38.000 -0.066 0.000 1.289 261 I HN 0.079 nan 8.210 nan 0.000 0.436 262 S N 4.781 120.321 115.700 -0.266 0.000 2.570 262 S HA 0.775 5.245 4.470 -0.000 0.000 0.286 262 S C -1.103 173.193 174.600 -0.507 0.000 1.099 262 S CA -0.406 57.702 58.200 -0.153 0.000 0.913 262 S CB 1.868 65.031 63.200 -0.062 0.000 1.085 262 S HN 0.293 nan 8.310 nan 0.000 0.480 263 F N 1.523 121.482 119.950 0.017 0.000 2.496 263 F HA 0.292 4.819 4.527 -0.000 0.000 0.341 263 F C 0.068 175.857 175.800 -0.017 0.000 1.134 263 F CA -0.846 57.125 58.000 -0.048 0.000 0.968 263 F CB 0.762 39.727 39.000 -0.058 0.000 1.205 263 F HN 0.629 nan 8.300 nan 0.000 0.436 264 H N 4.526 123.587 119.070 -0.014 0.000 3.160 264 H HA 0.479 5.035 4.556 -0.000 0.000 0.257 264 H C -1.074 174.250 175.328 -0.007 0.000 1.140 264 H CA 0.275 56.307 56.048 -0.026 0.000 1.492 264 H CB 0.217 29.940 29.762 -0.065 0.000 1.529 264 H HN 0.577 nan 8.280 nan 0.000 0.490 265 L N 4.613 125.680 121.223 -0.260 0.000 2.343 265 L HA 0.315 4.655 4.340 -0.000 0.000 0.278 265 L C 0.802 177.541 176.870 -0.218 0.000 0.996 265 L CA -0.817 53.899 54.840 -0.207 0.000 0.831 265 L CB 1.789 43.676 42.059 -0.288 0.000 1.232 265 L HN 0.960 nan 8.230 nan 0.000 0.413 266 G N 2.326 111.030 108.800 -0.161 0.000 2.293 266 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.271 266 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.271 266 G C 1.022 175.875 174.900 -0.078 0.000 0.857 266 G CA 1.007 46.064 45.100 -0.072 0.000 1.221 266 G HN 1.303 nan 8.290 nan 0.000 0.445 267 G N -1.234 107.452 108.800 -0.191 0.000 2.213 267 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.226 267 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.226 267 G C 0.315 175.093 174.900 -0.203 0.000 0.992 267 G CA 0.951 45.984 45.100 -0.112 0.000 0.632 267 G HN 1.336 nan 8.290 nan 0.000 0.511 268 K N 0.326 120.510 120.400 -0.361 0.000 2.509 268 K HA 0.668 4.988 4.320 -0.000 0.000 0.266 268 K C -1.241 175.039 176.600 -0.532 0.000 0.987 268 K CA -0.853 55.157 56.287 -0.461 0.000 0.868 268 K CB 1.368 33.471 32.500 -0.662 0.000 1.421 268 K HN -0.036 nan 8.250 nan 0.000 0.444 269 E N 2.421 122.337 120.200 -0.473 0.000 2.063 269 E HA 0.166 4.516 4.350 -0.000 0.000 0.265 269 E C -0.938 175.414 176.600 -0.413 0.000 0.919 269 E CA -0.382 55.844 56.400 -0.291 0.000 0.756 269 E CB 0.524 30.155 29.700 -0.114 0.000 1.120 269 E HN 0.421 nan 8.360 nan 0.000 0.414 270 Y N 1.317 121.539 120.300 -0.131 0.000 2.452 270 Y HA 0.127 4.677 4.550 -0.000 0.000 0.348 270 Y C 0.790 176.778 175.900 0.147 0.000 0.985 270 Y CA -0.135 57.839 58.100 -0.211 0.000 1.214 270 Y CB 0.829 38.989 38.460 -0.501 0.000 1.136 270 Y HN 0.061 nan 8.280 nan 0.000 0.523 271 T N 5.524 120.260 114.554 0.303 0.000 2.794 271 T HA 0.562 4.912 4.350 -0.000 0.000 0.280 271 T C -0.297 174.609 174.700 0.343 0.000 0.987 271 T CA -0.739 61.537 62.100 0.293 0.000 0.993 271 T CB 0.661 69.618 68.868 0.148 0.000 0.939 271 T HN 0.373 nan 8.240 nan 0.000 0.449 272 L N 3.300 124.733 121.223 0.348 0.000 2.322 272 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 272 L C 1.073 178.113 176.870 0.283 0.000 1.014 272 L CA -0.911 54.108 54.840 0.299 0.000 0.815 272 L CB 1.884 44.186 42.059 0.404 0.000 1.247 272 L HN 0.748 nan 8.230 nan 0.000 0.421 273 T N -1.697 112.936 114.554 0.131 0.000 2.884 273 T HA 0.169 4.519 4.350 -0.000 0.000 0.277 273 T C 1.331 175.858 174.700 -0.288 0.000 0.976 273 T CA 0.029 62.148 62.100 0.031 0.000 0.956 273 T CB 1.495 70.342 68.868 -0.036 0.000 1.113 273 T HN 0.674 nan 8.240 nan 0.000 0.554 274 S N 0.700 116.130 115.700 -0.451 0.000 2.383 274 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 274 S C 2.428 176.614 174.600 -0.690 0.000 1.030 274 S CA 1.081 58.712 58.200 -0.947 0.000 1.002 274 S CB -1.372 61.593 63.200 -0.392 0.000 0.829 274 S HN 1.099 nan 8.310 nan 0.000 0.467 275 A N 2.216 124.831 122.820 -0.342 0.000 1.972 275 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 275 A C 1.826 179.268 177.584 -0.237 0.000 1.169 275 A CA 1.646 53.550 52.037 -0.223 0.000 0.635 275 A CB -0.736 18.190 19.000 -0.123 0.000 0.810 275 A HN 0.537 nan 8.150 nan 0.000 0.446 276 D N -1.702 118.565 120.400 -0.222 0.000 2.277 276 D HA -0.044 4.596 4.640 -0.000 0.000 0.208 276 D C 1.108 177.364 176.300 -0.073 0.000 0.962 276 D CA 1.424 55.350 54.000 -0.124 0.000 0.865 276 D CB -0.176 40.608 40.800 -0.026 0.000 0.939 276 D HN 0.850 nan 8.370 nan 0.000 0.510 277 Y N -1.085 119.159 120.300 -0.093 0.000 2.527 277 Y HA 0.364 4.914 4.550 -0.000 0.000 0.247 277 Y C -0.040 175.778 175.900 -0.137 0.000 1.138 277 Y CA -0.978 57.058 58.100 -0.107 0.000 1.228 277 Y CB -0.078 38.382 38.460 -0.000 0.000 1.252 277 Y HN -0.182 nan 8.280 nan 0.000 0.531 278 V N -1.256 118.547 119.914 -0.187 0.000 2.531 278 V HA 0.556 4.676 4.120 -0.000 0.000 0.301 278 V C -1.137 174.879 176.094 -0.129 0.000 1.034 278 V CA -1.299 60.975 62.300 -0.044 0.000 0.865 278 V CB 0.770 32.582 31.823 -0.018 0.000 0.995 278 V HN 0.074 nan 8.190 nan 0.000 0.424 279 F N 3.526 123.459 119.950 -0.027 0.000 2.490 279 F HA 0.416 4.943 4.527 -0.000 0.000 0.357 279 F C 1.011 176.761 175.800 -0.084 0.000 1.166 279 F CA 0.143 58.118 58.000 -0.041 0.000 1.116 279 F CB 0.710 39.699 39.000 -0.019 0.000 1.171 279 F HN 0.612 nan 8.300 nan 0.000 0.576 280 Q N 2.361 122.144 119.800 -0.028 0.000 3.026 280 Q HA 0.024 4.364 4.340 -0.000 0.000 0.258 280 Q C 1.458 177.342 176.000 -0.194 0.000 1.388 280 Q CA 0.116 55.810 55.803 -0.181 0.000 1.000 280 Q CB -0.052 28.512 28.738 -0.290 0.000 1.634 280 Q HN 0.508 nan 8.270 nan 0.000 0.571 281 E N 0.197 120.342 120.200 -0.093 0.000 2.171 281 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 281 E C -0.163 176.358 176.600 -0.132 0.000 0.997 281 E CA 1.113 57.470 56.400 -0.071 0.000 0.810 281 E CB 0.296 29.977 29.700 -0.033 0.000 0.738 281 E HN 0.604 nan 8.360 nan 0.000 0.467 282 S N -3.206 112.345 115.700 -0.248 0.000 2.660 282 S HA 0.223 4.693 4.470 -0.000 0.000 0.264 282 S C -0.627 173.704 174.600 -0.449 0.000 1.131 282 S CA -0.710 57.335 58.200 -0.259 0.000 0.846 282 S CB -0.350 62.809 63.200 -0.069 0.000 1.151 282 S HN 0.021 nan 8.310 nan 0.000 0.486 283 Y N 0.866 121.176 120.300 0.016 0.000 2.531 283 Y HA 0.524 5.074 4.550 -0.000 0.000 0.249 283 Y C 1.487 177.396 175.900 0.015 0.000 1.168 283 Y CA 0.005 58.114 58.100 0.014 0.000 1.226 283 Y CB 0.465 38.930 38.460 0.008 0.000 1.177 283 Y HN 0.734 nan 8.280 nan 0.000 0.527 284 S N 0.700 116.457 115.700 0.095 0.000 2.554 284 S HA -0.073 4.397 4.470 -0.000 0.000 0.290 284 S C 1.466 176.104 174.600 0.064 0.000 1.309 284 S CA 0.566 58.808 58.200 0.070 0.000 1.047 284 S CB 0.468 63.692 63.200 0.039 0.000 0.828 284 S HN 0.505 nan 8.310 nan 0.000 0.509 285 S N 3.355 119.089 115.700 0.056 0.000 2.575 285 S HA 0.176 4.646 4.470 -0.000 0.000 0.215 285 S C 1.020 175.642 174.600 0.037 0.000 0.966 285 S CA -0.186 58.043 58.200 0.049 0.000 0.911 285 S CB 0.017 63.243 63.200 0.043 0.000 0.780 285 S HN 0.748 nan 8.310 nan 0.000 0.514 286 K N 1.520 121.939 120.400 0.033 0.000 2.159 286 K HA 0.218 4.537 4.320 -0.000 0.000 0.210 286 K C 0.274 176.887 176.600 0.023 0.000 1.026 286 K CA 0.219 56.522 56.287 0.025 0.000 0.959 286 K CB -0.111 32.403 32.500 0.022 0.000 0.890 286 K HN 0.167 nan 8.250 nan 0.000 0.459 287 K N 1.570 121.982 120.400 0.019 0.000 2.344 287 K HA 0.085 4.405 4.320 -0.000 0.000 0.260 287 K C 0.073 176.684 176.600 0.018 0.000 0.988 287 K CA 0.090 56.385 56.287 0.015 0.000 0.909 287 K CB 0.315 32.819 32.500 0.007 0.000 0.968 287 K HN 0.042 nan 8.250 nan 0.000 0.505 288 L N 0.480 121.714 121.223 0.018 0.000 2.387 288 L HA 0.383 4.723 4.340 -0.000 0.000 0.266 288 L C -0.535 176.351 176.870 0.027 0.000 1.059 288 L CA -0.929 53.928 54.840 0.028 0.000 0.801 288 L CB 1.616 43.694 42.059 0.031 0.000 1.223 288 L HN 0.659 nan 8.230 nan 0.000 0.456 289 c N 0.122 118.749 118.600 0.045 0.000 2.547 289 c HA 0.480 5.050 4.570 -0.000 0.000 0.313 289 c C 0.261 174.414 174.090 0.105 0.000 1.191 289 c CA -0.504 55.860 56.329 0.058 0.000 1.474 289 c CB 1.893 44.424 42.510 0.034 0.000 2.081 289 c HN 0.724 nan 8.230 nan 0.000 0.476 290 T N 4.270 118.905 114.554 0.134 0.000 2.909 290 T HA 0.503 4.853 4.350 -0.000 0.000 0.289 290 T C -0.294 174.590 174.700 0.308 0.000 1.005 290 T CA -0.234 61.971 62.100 0.174 0.000 1.084 290 T CB 0.482 69.388 68.868 0.063 0.000 0.975 290 T HN 0.405 nan 8.240 nan 0.000 0.509 291 L N 1.889 123.255 121.223 0.238 0.000 2.295 291 L HA 0.498 4.838 4.340 -0.000 0.000 0.285 291 L C 1.128 178.019 176.870 0.034 0.000 1.035 291 L CA -1.082 53.888 54.840 0.217 0.000 0.806 291 L CB 1.109 43.283 42.059 0.192 0.000 1.214 291 L HN 0.754 nan 8.230 nan 0.000 0.426 292 A N 4.945 127.756 122.820 -0.014 0.000 2.223 292 A HA 0.299 4.619 4.320 -0.000 0.000 0.222 292 A C 0.453 177.735 177.584 -0.503 0.000 1.317 292 A CA 0.417 52.199 52.037 -0.425 0.000 0.985 292 A CB -0.806 18.107 19.000 -0.146 0.000 0.858 292 A HN 0.595 nan 8.150 nan 0.000 0.496 293 I N -0.346 120.059 120.570 -0.276 0.000 2.689 293 I HA 0.466 4.636 4.170 -0.000 0.000 0.299 293 I C -0.232 175.988 176.117 0.172 0.000 1.059 293 I CA -0.851 60.439 61.300 -0.015 0.000 1.055 293 I CB 2.201 40.225 38.000 0.039 0.000 1.243 293 I HN 0.649 nan 8.210 nan 0.000 0.425 294 H N 2.583 121.796 119.070 0.239 0.000 3.060 294 H HA 0.504 5.060 4.556 -0.000 0.000 0.330 294 H C -0.114 175.341 175.328 0.212 0.000 1.305 294 H CA -0.521 55.704 56.048 0.296 0.000 1.209 294 H CB 1.128 31.136 29.762 0.411 0.000 1.913 294 H HN 0.639 nan 8.280 nan 0.000 0.534 295 A N 2.682 125.672 122.820 0.283 0.000 2.573 295 A HA -0.195 4.125 4.320 -0.000 0.000 0.211 295 A C 1.186 178.792 177.584 0.037 0.000 1.231 295 A CA 2.196 54.295 52.037 0.103 0.000 0.977 295 A CB -0.853 18.188 19.000 0.067 0.000 0.761 295 A HN 1.459 nan 8.150 nan 0.000 0.549 296 M N -1.494 118.058 119.600 -0.080 0.000 4.043 296 M HA -0.135 4.345 4.480 -0.000 0.000 0.157 296 M C -1.230 175.052 176.300 -0.030 0.000 1.531 296 M CA 0.924 56.191 55.300 -0.056 0.000 1.096 296 M CB -1.453 31.194 32.600 0.079 0.000 1.346 296 M HN 0.564 nan 8.290 nan 0.000 0.195 297 D N 5.516 125.890 120.400 -0.043 0.000 2.329 297 D HA 0.668 5.308 4.640 -0.000 0.000 0.232 297 D C -0.409 175.881 176.300 -0.018 0.000 1.088 297 D CA -0.124 53.851 54.000 -0.041 0.000 0.835 297 D CB 0.759 41.534 40.800 -0.042 0.000 1.078 297 D HN 0.592 nan 8.370 nan 0.000 0.495 298 I N 5.504 126.073 120.570 -0.001 0.000 2.336 298 I HA 0.324 4.494 4.170 -0.000 0.000 0.292 298 I C -1.971 174.163 176.117 0.028 0.000 0.991 298 I CA -2.062 59.257 61.300 0.030 0.000 1.227 298 I CB 1.622 39.658 38.000 0.061 0.000 1.366 298 I HN 0.194 nan 8.210 nan 0.000 0.466 299 P HA 0.312 nan 4.420 nan 0.000 0.278 299 P C -2.650 174.677 177.300 0.045 0.000 1.238 299 P CA -1.592 61.528 63.100 0.033 0.000 0.794 299 P CB 0.287 32.006 31.700 0.032 0.000 0.955 300 P HA 0.054 nan 4.420 nan 0.000 0.271 300 P C -1.146 176.181 177.300 0.044 0.000 1.238 300 P CA -0.686 62.438 63.100 0.040 0.000 0.794 300 P CB -0.747 30.971 31.700 0.031 0.000 0.959 301 P HA -0.099 nan 4.420 nan 0.000 0.225 301 P C 0.882 178.209 177.300 0.045 0.000 1.156 301 P CA 1.343 64.465 63.100 0.038 0.000 0.787 301 P CB -0.312 31.407 31.700 0.031 0.000 0.802 302 T N -0.843 113.746 114.554 0.058 0.000 2.720 302 T HA 0.000 4.350 4.350 -0.000 0.000 0.268 302 T C 1.365 176.109 174.700 0.073 0.000 1.037 302 T CA 1.596 63.738 62.100 0.070 0.000 1.144 302 T CB -0.590 68.331 68.868 0.089 0.000 0.864 302 T HN 0.305 nan 8.240 nan 0.000 0.444 303 G N 0.845 109.683 108.800 0.064 0.000 3.209 303 G HA2 0.556 4.516 3.960 -0.000 0.000 0.236 303 G HA3 0.556 4.516 3.960 -0.000 0.000 0.236 303 G C -2.972 171.952 174.900 0.041 0.000 1.329 303 G CA -1.446 43.688 45.100 0.058 0.000 1.015 303 G HN 0.003 nan 8.290 nan 0.000 0.571 304 P HA 0.266 nan 4.420 nan 0.000 0.274 304 P C -0.223 177.094 177.300 0.028 0.000 1.291 304 P CA 0.253 63.358 63.100 0.009 0.000 0.815 304 P CB 1.084 32.768 31.700 -0.026 0.000 0.897 305 T N 2.247 116.838 114.554 0.063 0.000 2.937 305 T HA 0.514 4.864 4.350 -0.000 0.000 0.283 305 T C -0.522 174.269 174.700 0.150 0.000 1.012 305 T CA -0.602 61.586 62.100 0.147 0.000 0.997 305 T CB 0.534 69.496 68.868 0.157 0.000 1.136 305 T HN 0.071 nan 8.240 nan 0.000 0.551 306 W N 0.620 121.962 121.300 0.070 0.000 2.030 306 W HA 0.658 5.318 4.660 -0.000 0.000 0.412 306 W C 0.038 176.598 176.519 0.069 0.000 1.715 306 W CA -0.428 56.968 57.345 0.084 0.000 1.895 306 W CB 0.447 29.967 29.460 0.100 0.000 1.381 306 W HN 0.758 nan 8.180 nan 0.000 0.717 307 A N 1.310 124.347 122.820 0.362 0.000 2.530 307 A HA 0.528 4.848 4.320 -0.000 0.000 0.279 307 A C -1.525 176.146 177.584 0.145 0.000 1.109 307 A CA -0.689 51.473 52.037 0.208 0.000 0.763 307 A CB 0.052 19.169 19.000 0.194 0.000 1.257 307 A HN 0.550 nan 8.150 nan 0.000 0.424 308 L N 3.862 125.080 121.223 -0.009 0.000 2.356 308 L HA 0.429 4.769 4.340 -0.000 0.000 0.282 308 L C 1.123 177.981 176.870 -0.021 0.000 1.132 308 L CA -0.131 54.615 54.840 -0.156 0.000 0.923 308 L CB 0.513 42.189 42.059 -0.638 0.000 1.278 308 L HN 0.855 nan 8.230 nan 0.000 0.436 309 G N 1.120 109.978 108.800 0.097 0.000 2.882 309 G HA2 0.408 4.368 3.960 -0.000 0.000 0.164 309 G HA3 0.408 4.368 3.960 -0.000 0.000 0.164 309 G C 1.061 176.058 174.900 0.162 0.000 1.429 309 G CA 0.345 45.516 45.100 0.119 0.000 1.059 309 G HN 0.540 nan 8.290 nan 0.000 0.581 310 A N -0.982 121.980 122.820 0.237 0.000 1.917 310 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 310 A C 2.447 180.178 177.584 0.244 0.000 1.182 310 A CA 2.928 55.153 52.037 0.314 0.000 0.633 310 A CB -1.361 17.884 19.000 0.408 0.000 0.819 310 A HN 0.525 nan 8.150 nan 0.000 0.448 311 T N -1.077 113.631 114.554 0.256 0.000 2.665 311 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 311 T C 1.609 176.403 174.700 0.157 0.000 1.035 311 T CA 1.736 63.950 62.100 0.189 0.000 1.151 311 T CB -0.411 68.576 68.868 0.199 0.000 0.862 311 T HN 0.481 nan 8.240 nan 0.000 0.438 312 F N 1.250 121.238 119.950 0.062 0.000 2.060 312 F HA 0.028 4.555 4.527 -0.000 0.000 0.295 312 F C 2.115 177.991 175.800 0.126 0.000 1.120 312 F CA 1.075 59.125 58.000 0.083 0.000 1.205 312 F CB -0.314 38.655 39.000 -0.052 0.000 0.986 312 F HN 0.040 nan 8.300 nan 0.000 0.470 313 I N 0.056 120.789 120.570 0.271 0.000 2.315 313 I HA -0.344 3.826 4.170 -0.000 0.000 0.251 313 I C 2.506 178.580 176.117 -0.071 0.000 1.125 313 I CA 1.241 62.562 61.300 0.035 0.000 1.392 313 I CB -0.547 37.267 38.000 -0.310 0.000 1.065 313 I HN 0.155 nan 8.210 nan 0.000 0.424 314 R N 0.632 121.106 120.500 -0.042 0.000 2.091 314 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 314 R C 2.350 178.579 176.300 -0.118 0.000 1.136 314 R CA 1.556 57.617 56.100 -0.064 0.000 0.959 314 R CB -0.171 30.127 30.300 -0.004 0.000 0.856 314 R HN 0.324 nan 8.270 nan 0.000 0.437 315 K N -0.552 119.700 120.400 -0.246 0.000 2.166 315 K HA 0.014 4.334 4.320 -0.000 0.000 0.201 315 K C -0.364 175.842 176.600 -0.657 0.000 1.052 315 K CA 0.592 56.558 56.287 -0.534 0.000 0.969 315 K CB 0.367 32.338 32.500 -0.881 0.000 0.761 315 K HN -0.064 nan 8.250 nan 0.000 0.459 316 F N 0.800 120.707 119.950 -0.071 0.000 2.347 316 F HA 0.192 4.719 4.527 -0.000 0.000 0.366 316 F C -0.278 175.598 175.800 0.128 0.000 1.107 316 F CA -1.376 56.670 58.000 0.076 0.000 1.058 316 F CB 0.421 39.506 39.000 0.142 0.000 1.236 316 F HN -0.073 nan 8.300 nan 0.000 0.456 317 Y N 2.885 123.287 120.300 0.169 0.000 2.810 317 Y HA 0.137 4.687 4.550 -0.000 0.000 0.332 317 Y C 0.175 176.085 175.900 0.016 0.000 1.243 317 Y CA 0.376 58.553 58.100 0.128 0.000 1.537 317 Y CB 0.294 38.839 38.460 0.142 0.000 1.265 317 Y HN 0.597 nan 8.280 nan 0.000 0.572 318 T N 7.399 121.783 114.554 -0.284 0.000 2.829 318 T HA 0.294 4.644 4.350 -0.000 0.000 0.280 318 T C -1.113 173.361 174.700 -0.377 0.000 0.999 318 T CA -0.882 60.955 62.100 -0.438 0.000 0.983 318 T CB 1.259 69.735 68.868 -0.652 0.000 0.968 318 T HN 0.663 nan 8.240 nan 0.000 0.446 319 E N 2.245 122.130 120.200 -0.524 0.000 2.210 319 E HA 0.487 4.837 4.350 -0.000 0.000 0.266 319 E C -1.518 174.610 176.600 -0.787 0.000 0.883 319 E CA -0.734 55.386 56.400 -0.466 0.000 0.761 319 E CB 0.927 30.312 29.700 -0.525 0.000 1.156 319 E HN 0.416 nan 8.360 nan 0.000 0.412 320 F N 2.879 122.341 119.950 -0.815 0.000 2.402 320 F HA 0.234 4.761 4.527 -0.000 0.000 0.355 320 F C 0.120 175.451 175.800 -0.781 0.000 1.123 320 F CA -0.934 56.372 58.000 -1.156 0.000 1.021 320 F CB 1.322 38.873 39.000 -2.415 0.000 1.160 320 F HN 0.304 nan 8.300 nan 0.000 0.451 321 D N 3.674 124.050 120.400 -0.040 0.000 2.473 321 D HA 0.229 4.869 4.640 -0.000 0.000 0.226 321 D C 1.089 177.595 176.300 0.343 0.000 1.089 321 D CA -0.235 53.829 54.000 0.106 0.000 0.883 321 D CB 0.630 41.477 40.800 0.077 0.000 1.029 321 D HN 0.514 nan 8.370 nan 0.000 0.517 322 R N 2.217 122.964 120.500 0.412 0.000 2.115 322 R HA -0.067 4.273 4.340 -0.000 0.000 0.230 322 R C 2.018 178.476 176.300 0.264 0.000 1.111 322 R CA 0.601 56.965 56.100 0.441 0.000 0.976 322 R CB 0.149 30.744 30.300 0.491 0.000 0.870 322 R HN 0.382 nan 8.270 nan 0.000 0.445 323 R N 1.090 121.710 120.500 0.200 0.000 2.103 323 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 323 R C 0.132 176.479 176.300 0.078 0.000 1.142 323 R CA 2.117 58.289 56.100 0.120 0.000 0.960 323 R CB -0.001 30.349 30.300 0.084 0.000 0.858 323 R HN 0.230 nan 8.270 nan 0.000 0.439 324 N N 0.316 119.061 118.700 0.074 0.000 2.497 324 N HA 0.141 4.881 4.740 -0.000 0.000 0.284 324 N C -1.258 174.285 175.510 0.054 0.000 1.459 324 N CA -0.290 52.781 53.050 0.035 0.000 0.899 324 N CB 0.888 39.366 38.487 -0.015 0.000 1.316 324 N HN 0.120 nan 8.380 nan 0.000 0.500 325 N N 1.567 120.316 118.700 0.081 0.000 2.702 325 N HA -0.226 4.514 4.740 -0.000 0.000 0.261 325 N C -0.555 175.026 175.510 0.118 0.000 0.965 325 N CA 1.118 54.204 53.050 0.059 0.000 0.795 325 N CB -0.571 37.876 38.487 -0.067 0.000 0.909 325 N HN 0.581 nan 8.380 nan 0.000 0.546 326 R N -0.481 120.145 120.500 0.210 0.000 3.018 326 R HA 0.872 5.212 4.340 -0.000 0.000 0.243 326 R C -0.222 176.241 176.300 0.271 0.000 1.315 326 R CA -0.781 55.453 56.100 0.223 0.000 1.039 326 R CB 1.363 31.773 30.300 0.183 0.000 1.315 326 R HN 0.059 nan 8.270 nan 0.000 0.492 327 I N -0.204 120.476 120.570 0.183 0.000 2.680 327 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 327 I C -0.604 175.431 176.117 -0.137 0.000 1.244 327 I CA -0.824 60.405 61.300 -0.120 0.000 1.042 327 I CB 2.621 40.486 38.000 -0.225 0.000 1.277 327 I HN 0.862 nan 8.210 nan 0.000 0.423 328 G N 4.412 112.924 108.800 -0.481 0.000 2.441 328 G HA2 0.821 4.781 3.960 -0.000 0.000 0.334 328 G HA3 0.821 4.781 3.960 -0.000 0.000 0.334 328 G C -1.522 173.159 174.900 -0.366 0.000 1.161 328 G CA -0.287 44.507 45.100 -0.511 0.000 0.935 328 G HN 0.300 nan 8.290 nan 0.000 0.488 329 F N -0.160 119.838 119.950 0.080 0.000 2.569 329 F HA 0.746 5.273 4.527 -0.000 0.000 0.312 329 F C 0.286 176.154 175.800 0.113 0.000 1.109 329 F CA -0.776 57.299 58.000 0.124 0.000 0.919 329 F CB 2.733 41.702 39.000 -0.051 0.000 1.211 329 F HN 0.730 nan 8.300 nan 0.000 0.446 330 A N 2.755 125.673 122.820 0.164 0.000 2.520 330 A HA 0.612 4.932 4.320 -0.000 0.000 0.298 330 A C -1.298 176.408 177.584 0.203 0.000 1.051 330 A CA -0.770 51.243 52.037 -0.041 0.000 0.690 330 A CB 1.358 19.832 19.000 -0.877 0.000 1.281 330 A HN 0.827 nan 8.150 nan 0.000 0.402 331 L N 1.965 123.311 121.223 0.205 0.000 2.667 331 L HA 0.138 4.478 4.340 -0.000 0.000 0.278 331 L C 1.034 177.982 176.870 0.129 0.000 1.217 331 L CA 0.072 54.989 54.840 0.127 0.000 0.935 331 L CB 0.446 42.544 42.059 0.065 0.000 1.193 331 L HN 0.910 nan 8.230 nan 0.000 0.493 332 A N 6.750 129.646 122.820 0.128 0.000 2.388 332 A HA 0.482 4.802 4.320 -0.000 0.000 0.257 332 A C 0.088 177.784 177.584 0.186 0.000 1.095 332 A CA -0.290 51.910 52.037 0.271 0.000 0.791 332 A CB 0.712 19.913 19.000 0.335 0.000 1.029 332 A HN 0.889 nan 8.150 nan 0.000 0.489 333 R N 0.000 120.623 120.500 0.204 0.000 2.786 333 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 333 R CA 0.000 56.163 56.100 0.105 0.000 0.921 333 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535