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 3bxb_1_A DATA FIRST_RESID 4 DATA SEQUENCE LITENMHMKL YMEGTVNNHH FKCTSEGEGK PYEGTQTMRI KVVEGGPLPF DATA SEQUENCE AFDILATSFX XXSKTFINHT QGIPDFFKQS FPEGFTWERV TTYEDGGVLT DATA SEQUENCE ATQDTSLQDG CLIYNVKIRG VNFPSNGPVM QKKTLGWEAS TEMLYPADGG DATA SEQUENCE LEGRSDMALK LVGGGHLICN LKTTYRSKKP AKNLKMPGVY YVDRRLERIK DATA SEQUENCE EADKETYVEQ HEVAVARYCD LPSKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.847 176.870 -0.038 0.000 1.165 4 L CA 0.000 54.842 54.840 0.004 0.000 0.813 4 L CB 0.000 42.074 42.059 0.024 0.000 0.961 5 I N 2.411 122.980 120.570 -0.003 0.000 2.347 5 I HA 0.238 4.425 4.170 0.029 0.000 0.283 5 I C 0.632 176.831 176.117 0.137 0.000 1.058 5 I CA 0.218 61.493 61.300 -0.042 0.000 1.202 5 I CB 0.746 38.689 38.000 -0.094 0.000 1.386 5 I HN 0.225 nan 8.210 nan 0.000 0.475 6 T N 1.281 115.888 114.554 0.088 0.000 2.862 6 T HA 0.304 4.672 4.350 0.029 0.000 0.276 6 T C 1.041 175.863 174.700 0.203 0.000 0.974 6 T CA -0.420 61.759 62.100 0.132 0.000 0.966 6 T CB 1.886 70.794 68.868 0.067 0.000 1.072 6 T HN 0.412 nan 8.240 nan 0.000 0.538 7 E N 0.540 120.829 120.200 0.148 0.000 2.150 7 E HA -0.028 4.340 4.350 0.029 0.000 0.193 7 E C -0.033 176.659 176.600 0.154 0.000 0.985 7 E CA 0.943 57.447 56.400 0.173 0.000 0.814 7 E CB 0.012 29.750 29.700 0.063 0.000 0.752 7 E HN 0.569 nan 8.360 nan 0.000 0.466 8 N N 0.264 119.034 118.700 0.117 0.000 2.342 8 N HA 0.287 5.045 4.740 0.029 0.000 0.293 8 N C -0.811 174.774 175.510 0.124 0.000 1.026 8 N CA -0.229 52.887 53.050 0.109 0.000 0.857 8 N CB 1.579 40.121 38.487 0.091 0.000 1.256 8 N HN 0.015 nan 8.380 nan 0.000 0.484 9 M N 1.367 121.045 119.600 0.131 0.000 2.433 9 M HA 0.333 4.830 4.480 0.029 0.000 0.290 9 M C -0.699 175.709 176.300 0.180 0.000 1.173 9 M CA -0.409 55.003 55.300 0.186 0.000 0.905 9 M CB 2.596 35.251 32.600 0.090 0.000 1.692 9 M HN 0.432 nan 8.290 nan 0.000 0.462 10 H N 2.726 121.874 119.070 0.130 0.000 2.615 10 H HA 0.839 5.413 4.556 0.029 0.000 0.346 10 H C -0.549 174.807 175.328 0.047 0.000 1.200 10 H CA -0.737 55.359 56.048 0.081 0.000 1.264 10 H CB 2.516 32.299 29.762 0.035 0.000 1.699 10 H HN 0.634 nan 8.280 nan 0.000 0.567 11 M N 0.130 119.777 119.600 0.079 0.000 2.520 11 M HA 0.542 5.040 4.480 0.029 0.000 0.280 11 M C -2.011 174.222 176.300 -0.113 0.000 1.232 11 M CA -0.990 54.239 55.300 -0.119 0.000 0.892 11 M CB 3.243 35.662 32.600 -0.302 0.000 1.728 11 M HN 0.343 nan 8.290 nan 0.000 0.475 12 K N 1.787 122.086 120.400 -0.168 0.000 2.426 12 K HA 0.865 5.203 4.320 0.029 0.000 0.251 12 K C -1.845 174.736 176.600 -0.032 0.000 0.941 12 K CA -0.830 55.429 56.287 -0.047 0.000 0.808 12 K CB 3.580 36.081 32.500 0.003 0.000 1.265 12 K HN 0.805 nan 8.250 nan 0.000 0.432 13 L N 2.188 123.479 121.223 0.113 0.000 2.455 13 L HA 0.520 4.878 4.340 0.029 0.000 0.264 13 L C -1.884 175.147 176.870 0.268 0.000 0.968 13 L CA -0.827 54.149 54.840 0.226 0.000 0.827 13 L CB 1.523 43.792 42.059 0.350 0.000 1.317 13 L HN 0.750 nan 8.230 nan 0.000 0.407 14 Y N 5.758 126.128 120.300 0.117 0.000 2.364 14 Y HA 0.692 5.261 4.550 0.031 0.000 0.340 14 Y C -1.101 174.826 175.900 0.045 0.000 0.975 14 Y CA -0.871 57.279 58.100 0.084 0.000 1.089 14 Y CB 1.735 40.224 38.460 0.049 0.000 1.192 14 Y HN 0.710 nan 8.280 nan 0.000 0.454 15 M N 6.141 125.326 119.600 -0.691 0.000 2.393 15 M HA 0.450 4.948 4.480 0.029 0.000 0.299 15 M C -1.932 173.834 176.300 -0.891 0.000 1.103 15 M CA -0.386 54.516 55.300 -0.663 0.000 0.910 15 M CB 1.951 34.351 32.600 -0.334 0.000 1.659 15 M HN 0.925 nan 8.290 nan 0.000 0.445 16 E N 2.762 122.494 120.200 -0.779 0.000 2.340 16 E HA 0.827 5.194 4.350 0.029 0.000 0.273 16 E C -1.161 175.003 176.600 -0.727 0.000 0.891 16 E CA -0.619 55.353 56.400 -0.712 0.000 0.757 16 E CB 2.671 32.135 29.700 -0.394 0.000 1.231 16 E HN 0.939 nan 8.360 nan 0.000 0.439 17 G N 0.738 108.899 108.800 -1.064 0.000 2.348 17 G HA2 0.381 4.358 3.960 0.029 0.000 0.296 17 G HA3 0.381 4.358 3.960 0.029 0.000 0.296 17 G C -1.333 173.213 174.900 -0.591 0.000 1.258 17 G CA -0.385 44.271 45.100 -0.739 0.000 0.868 17 G HN 0.440 nan 8.290 nan 0.000 0.488 18 T N -0.272 114.235 114.554 -0.078 0.000 3.172 18 T HA 0.557 4.925 4.350 0.029 0.000 0.320 18 T C -1.334 173.481 174.700 0.192 0.000 1.085 18 T CA -0.246 61.953 62.100 0.163 0.000 1.052 18 T CB 1.778 70.704 68.868 0.096 0.000 1.107 18 T HN 0.848 nan 8.240 nan 0.000 0.458 19 V N 4.591 124.607 119.914 0.171 0.000 2.409 19 V HA 0.407 4.545 4.120 0.029 0.000 0.290 19 V C -0.162 175.915 176.094 -0.029 0.000 1.017 19 V CA -1.072 61.131 62.300 -0.162 0.000 0.841 19 V CB 1.298 32.526 31.823 -0.992 0.000 1.003 19 V HN 1.008 nan 8.190 nan 0.000 0.426 20 N N 4.544 123.277 118.700 0.054 0.000 2.714 20 N HA -0.214 4.543 4.740 0.029 0.000 0.253 20 N C 0.837 176.428 175.510 0.135 0.000 1.024 20 N CA 1.258 54.372 53.050 0.107 0.000 0.726 20 N CB -1.076 37.473 38.487 0.103 0.000 0.908 20 N HN 0.961 nan 8.380 nan 0.000 0.542 21 N N -1.475 117.306 118.700 0.135 0.000 2.965 21 N HA -0.270 4.487 4.740 0.029 0.000 0.232 21 N C -0.887 174.735 175.510 0.187 0.000 0.913 21 N CA 1.508 54.640 53.050 0.136 0.000 0.981 21 N CB -1.146 37.408 38.487 0.111 0.000 1.077 21 N HN 0.762 nan 8.380 nan 0.000 0.589 22 H N 1.385 120.560 119.070 0.175 0.000 2.640 22 H HA 0.148 4.722 4.556 0.030 0.000 0.297 22 H C -0.364 175.177 175.328 0.354 0.000 1.073 22 H CA -0.228 55.968 56.048 0.247 0.000 1.305 22 H CB 0.100 30.022 29.762 0.266 0.000 1.404 22 H HN 0.288 nan 8.280 nan 0.000 0.459 23 H N 6.730 125.803 119.070 0.005 0.000 2.652 23 H HA 0.149 4.723 4.556 0.030 0.000 0.349 23 H C -0.933 174.564 175.328 0.281 0.000 1.099 23 H CA 0.157 56.261 56.048 0.093 0.000 1.417 23 H CB 0.278 30.017 29.762 -0.037 0.000 1.457 23 H HN 0.583 nan 8.280 nan 0.000 0.568 24 F N 1.589 121.112 119.950 -0.711 0.000 2.713 24 F HA 0.604 5.149 4.527 0.030 0.000 0.311 24 F C -1.857 173.690 175.800 -0.422 0.000 1.141 24 F CA -1.165 56.641 58.000 -0.323 0.000 0.939 24 F CB 1.450 40.467 39.000 0.027 0.000 1.325 24 F HN 0.287 nan 8.300 nan 0.000 0.453 25 K N 1.253 121.638 120.400 -0.026 0.000 2.477 25 K HA 0.777 5.114 4.320 0.029 0.000 0.255 25 K C -1.870 174.825 176.600 0.160 0.000 0.952 25 K CA -0.746 55.493 56.287 -0.081 0.000 0.826 25 K CB 2.479 35.013 32.500 0.057 0.000 1.331 25 K HN 0.862 nan 8.250 nan 0.000 0.437 26 C N 0.585 119.939 119.300 0.090 0.000 2.994 26 C HA 0.706 5.183 4.460 0.029 0.000 0.304 26 C C -0.318 174.798 174.990 0.210 0.000 1.273 26 C CA -0.587 58.579 59.018 0.247 0.000 1.537 26 C CB 1.940 29.948 27.740 0.446 0.000 2.001 26 C HN 0.946 nan 8.230 nan 0.000 0.471 27 T N -0.609 114.105 114.554 0.267 0.000 2.903 27 T HA 0.887 5.254 4.350 0.029 0.000 0.299 27 T C -0.777 174.071 174.700 0.247 0.000 1.093 27 T CA -0.381 61.874 62.100 0.259 0.000 1.002 27 T CB 1.715 70.718 68.868 0.225 0.000 1.127 27 T HN 1.235 nan 8.240 nan 0.000 0.488 28 S N 0.620 116.456 115.700 0.227 0.000 2.550 28 S HA 0.718 5.206 4.470 0.029 0.000 0.270 28 S C -1.447 173.223 174.600 0.116 0.000 1.145 28 S CA -0.993 57.300 58.200 0.155 0.000 0.852 28 S CB 1.980 65.275 63.200 0.159 0.000 1.119 28 S HN 1.028 nan 8.310 nan 0.000 0.465 29 E N 1.033 121.280 120.200 0.078 0.000 2.336 29 E HA 0.828 5.195 4.350 0.029 0.000 0.267 29 E C -0.025 176.595 176.600 0.033 0.000 0.906 29 E CA -1.576 54.858 56.400 0.058 0.000 0.781 29 E CB 2.039 31.782 29.700 0.072 0.000 1.261 29 E HN 0.996 nan 8.360 nan 0.000 0.436 30 G N 0.551 109.358 108.800 0.012 0.000 2.561 30 G HA2 0.479 4.457 3.960 0.029 0.000 0.310 30 G HA3 0.479 4.457 3.960 0.029 0.000 0.310 30 G C -1.607 173.244 174.900 -0.081 0.000 1.292 30 G CA -0.590 44.489 45.100 -0.036 0.000 0.811 30 G HN 0.661 nan 8.290 nan 0.000 0.482 31 E N -1.134 118.963 120.200 -0.172 0.000 2.416 31 E HA 0.665 5.032 4.350 0.029 0.000 0.280 31 E C -0.502 175.977 176.600 -0.201 0.000 1.055 31 E CA -0.207 56.047 56.400 -0.244 0.000 0.825 31 E CB 1.285 30.703 29.700 -0.469 0.000 1.312 31 E HN 1.934 nan 8.360 nan 0.000 0.452 32 G N 0.480 109.269 108.800 -0.019 0.000 2.554 32 G HA2 0.482 4.460 3.960 0.029 0.000 0.306 32 G HA3 0.482 4.460 3.960 0.029 0.000 0.306 32 G C -1.576 173.542 174.900 0.364 0.000 1.320 32 G CA -0.943 44.232 45.100 0.125 0.000 0.800 32 G HN 0.316 nan 8.290 nan 0.000 0.481 33 K N 1.333 121.928 120.400 0.325 0.000 2.414 33 K HA 0.316 4.653 4.320 0.029 0.000 0.251 33 K C -2.014 174.696 176.600 0.184 0.000 1.037 33 K CA -1.614 54.812 56.287 0.232 0.000 0.980 33 K CB 2.742 35.344 32.500 0.170 0.000 1.280 33 K HN 0.037 nan 8.250 nan 0.000 0.451 34 P HA -0.174 nan 4.420 nan 0.000 0.217 34 P C 0.337 177.429 177.300 -0.347 0.000 1.148 34 P CA 1.323 64.142 63.100 -0.469 0.000 0.828 34 P CB 0.090 31.320 31.700 -0.784 0.000 0.783 35 Y N -0.928 119.366 120.300 -0.010 0.000 2.517 35 Y HA 0.075 4.643 4.550 0.030 0.000 0.281 35 Y C 1.879 177.804 175.900 0.041 0.000 1.125 35 Y CA 0.627 58.740 58.100 0.021 0.000 1.283 35 Y CB -0.371 38.096 38.460 0.011 0.000 1.042 35 Y HN 0.033 nan 8.280 nan 0.000 0.547 36 E N -0.805 119.497 120.200 0.171 0.000 2.481 36 E HA 0.180 4.548 4.350 0.029 0.000 0.198 36 E C 1.446 178.105 176.600 0.099 0.000 1.027 36 E CA 0.405 56.880 56.400 0.126 0.000 0.900 36 E CB 0.382 30.155 29.700 0.122 0.000 0.993 36 E HN 0.462 nan 8.360 nan 0.000 0.482 37 G N 2.441 111.299 108.800 0.096 0.000 2.168 37 G HA2 -0.321 3.656 3.960 0.029 0.000 0.263 37 G HA3 -0.321 3.656 3.960 0.029 0.000 0.263 37 G C 0.525 175.476 174.900 0.086 0.000 0.977 37 G CA 0.903 46.053 45.100 0.084 0.000 0.659 37 G HN 0.373 nan 8.290 nan 0.000 0.533 38 T N -1.980 112.642 114.554 0.113 0.000 2.902 38 T HA 0.728 5.096 4.350 0.029 0.000 0.283 38 T C -0.407 174.291 174.700 -0.003 0.000 1.009 38 T CA 0.341 62.462 62.100 0.035 0.000 1.051 38 T CB 2.152 71.097 68.868 0.128 0.000 0.999 38 T HN 1.407 nan 8.240 nan 0.000 0.474 39 Q N 0.225 119.865 119.800 -0.267 0.000 2.527 39 Q HA 0.585 4.943 4.340 0.029 0.000 0.280 39 Q C -1.846 173.966 176.000 -0.312 0.000 0.977 39 Q CA -1.062 54.538 55.803 -0.339 0.000 0.837 39 Q CB 1.502 29.878 28.738 -0.602 0.000 1.454 39 Q HN 0.605 nan 8.270 nan 0.000 0.387 40 T N 2.290 116.731 114.554 -0.189 0.000 2.916 40 T HA 0.659 5.026 4.350 0.029 0.000 0.298 40 T C -0.778 173.864 174.700 -0.097 0.000 1.031 40 T CA -0.664 61.396 62.100 -0.067 0.000 0.993 40 T CB 1.192 70.082 68.868 0.037 0.000 1.045 40 T HN 0.528 nan 8.240 nan 0.000 0.454 41 M N 2.603 122.155 119.600 -0.080 0.000 2.395 41 M HA 0.529 5.026 4.480 0.029 0.000 0.307 41 M C -0.630 175.596 176.300 -0.125 0.000 1.091 41 M CA -0.788 54.464 55.300 -0.081 0.000 0.919 41 M CB 2.888 35.452 32.600 -0.060 0.000 1.662 41 M HN 0.311 nan 8.290 nan 0.000 0.440 42 R N 2.534 122.974 120.500 -0.099 0.000 2.295 42 R HA 0.752 5.110 4.340 0.029 0.000 0.324 42 R C -1.141 175.048 176.300 -0.186 0.000 0.968 42 R CA -0.359 55.640 56.100 -0.168 0.000 0.837 42 R CB 1.440 31.760 30.300 0.034 0.000 1.133 42 R HN 0.608 nan 8.270 nan 0.000 0.450 43 I N 2.334 122.668 120.570 -0.394 0.000 2.509 43 I HA 0.362 4.550 4.170 0.029 0.000 0.293 43 I C -0.347 175.669 176.117 -0.169 0.000 1.020 43 I CA -0.785 60.371 61.300 -0.241 0.000 1.088 43 I CB 2.053 39.818 38.000 -0.393 0.000 1.267 43 I HN 0.309 nan 8.210 nan 0.000 0.430 44 K N 4.541 124.979 120.400 0.064 0.000 2.292 44 K HA 0.578 4.916 4.320 0.029 0.000 0.257 44 K C -1.160 175.557 176.600 0.195 0.000 0.940 44 K CA -0.748 55.625 56.287 0.143 0.000 0.811 44 K CB 2.488 35.097 32.500 0.183 0.000 1.120 44 K HN 0.256 nan 8.250 nan 0.000 0.428 45 V N 4.269 124.293 119.914 0.184 0.000 2.408 45 V HA 0.012 4.149 4.120 0.029 0.000 0.267 45 V C 0.990 177.192 176.094 0.180 0.000 1.047 45 V CA -0.157 62.273 62.300 0.216 0.000 0.937 45 V CB 0.912 32.845 31.823 0.183 0.000 0.999 45 V HN 0.748 nan 8.190 nan 0.000 0.472 46 V N 1.492 121.522 119.914 0.193 0.000 3.661 46 V HA 0.466 4.603 4.120 0.029 0.000 0.271 46 V C 0.433 176.626 176.094 0.164 0.000 1.315 46 V CA 0.448 62.847 62.300 0.166 0.000 1.072 46 V CB 0.064 31.988 31.823 0.169 0.000 0.830 46 V HN 0.836 nan 8.190 nan 0.000 0.443 47 E N -0.770 119.545 120.200 0.192 0.000 2.347 47 E HA 0.501 4.868 4.350 0.029 0.000 0.285 47 E C 0.364 177.115 176.600 0.252 0.000 0.925 47 E CA 0.226 56.749 56.400 0.205 0.000 0.779 47 E CB 1.494 31.332 29.700 0.229 0.000 1.233 47 E HN 0.455 nan 8.360 nan 0.000 0.414 48 G N 2.421 111.372 108.800 0.252 0.000 2.232 48 G HA2 -0.207 3.770 3.960 0.029 0.000 0.226 48 G HA3 -0.207 3.770 3.960 0.029 0.000 0.226 48 G C 0.481 175.584 174.900 0.338 0.000 0.996 48 G CA -0.159 45.152 45.100 0.353 0.000 0.626 48 G HN 0.792 nan 8.290 nan 0.000 0.509 49 G N 0.992 109.904 108.800 0.187 0.000 2.539 49 G HA2 0.614 4.592 3.960 0.029 0.000 0.258 49 G HA3 0.614 4.592 3.960 0.029 0.000 0.258 49 G C -1.307 173.632 174.900 0.064 0.000 1.202 49 G CA -0.146 45.004 45.100 0.082 0.000 0.851 49 G HN 0.365 nan 8.290 nan 0.000 0.556 50 P HA 0.249 nan 4.420 nan 0.000 0.280 50 P C -0.131 177.070 177.300 -0.166 0.000 1.244 50 P CA -0.419 62.642 63.100 -0.064 0.000 0.784 50 P CB 1.174 32.836 31.700 -0.064 0.000 0.913 51 L N 5.267 126.310 121.223 -0.299 0.000 2.453 51 L HA 0.110 4.468 4.340 0.029 0.000 0.272 51 L C -0.909 175.584 176.870 -0.628 0.000 1.182 51 L CA -1.297 53.161 54.840 -0.636 0.000 0.858 51 L CB 0.323 41.793 42.059 -0.981 0.000 1.120 51 L HN 0.334 nan 8.230 nan 0.000 0.474 52 P HA 0.001 nan 4.420 nan 0.000 0.253 52 P C -0.556 176.623 177.300 -0.202 0.000 1.260 52 P CA 0.456 63.355 63.100 -0.335 0.000 0.800 52 P CB -0.099 31.450 31.700 -0.250 0.000 1.162 53 F N -1.970 117.828 119.950 -0.253 0.000 2.620 53 F HA 0.809 5.354 4.527 0.029 0.000 0.320 53 F C -0.570 175.109 175.800 -0.202 0.000 1.069 53 F CA -2.497 55.357 58.000 -0.243 0.000 0.953 53 F CB 0.460 39.255 39.000 -0.340 0.000 1.322 53 F HN -0.218 nan 8.300 nan 0.000 0.479 54 A N 1.948 124.818 122.820 0.083 0.000 2.491 54 A HA 0.177 4.514 4.320 0.029 0.000 0.261 54 A C 0.587 178.251 177.584 0.134 0.000 1.101 54 A CA -0.264 51.796 52.037 0.037 0.000 0.772 54 A CB -0.793 18.208 19.000 0.001 0.000 1.043 54 A HN 0.974 nan 8.150 nan 0.000 0.501 55 F N 1.981 121.886 119.950 -0.075 0.000 2.287 55 F HA -0.211 4.333 4.527 0.029 0.000 0.301 55 F C 1.453 177.339 175.800 0.142 0.000 1.069 55 F CA 2.139 60.135 58.000 -0.008 0.000 1.372 55 F CB 0.139 39.097 39.000 -0.070 0.000 1.056 55 F HN 0.699 nan 8.300 nan 0.000 0.523 56 D N 0.774 121.341 120.400 0.277 0.000 2.271 56 D HA -0.214 4.444 4.640 0.029 0.000 0.207 56 D C 2.248 178.851 176.300 0.504 0.000 0.983 56 D CA 1.710 55.891 54.000 0.303 0.000 0.878 56 D CB -0.431 40.334 40.800 -0.059 0.000 0.920 56 D HN 0.601 nan 8.370 nan 0.000 0.479 57 I N -2.590 118.165 120.570 0.309 0.000 2.928 57 I HA -0.053 4.134 4.170 0.029 0.000 0.266 57 I C 1.680 177.933 176.117 0.227 0.000 1.234 57 I CA 0.632 62.146 61.300 0.357 0.000 1.483 57 I CB -0.186 37.824 38.000 0.016 0.000 1.097 57 I HN -0.107 nan 8.210 nan 0.000 0.455 58 L N 1.064 122.339 121.223 0.086 0.000 2.416 58 L HA 0.260 4.618 4.340 0.029 0.000 0.216 58 L C 2.996 179.984 176.870 0.198 0.000 1.098 58 L CA 0.621 55.458 54.840 -0.004 0.000 0.840 58 L CB -0.571 41.335 42.059 -0.254 0.000 0.981 58 L HN 0.248 nan 8.230 nan 0.000 0.462 59 A N 1.206 124.221 122.820 0.324 0.000 1.896 59 A HA -0.335 4.002 4.320 0.029 0.000 0.220 59 A C 2.395 180.155 177.584 0.292 0.000 1.206 59 A CA 2.922 55.218 52.037 0.431 0.000 0.647 59 A CB -1.245 18.042 19.000 0.477 0.000 0.828 59 A HN 0.513 nan 8.150 nan 0.000 0.455 60 T N -3.673 110.921 114.554 0.067 0.000 3.113 60 T HA 0.055 4.422 4.350 0.029 0.000 0.263 60 T C 1.592 176.279 174.700 -0.022 0.000 1.143 60 T CA 1.422 63.476 62.100 -0.077 0.000 1.090 60 T CB -0.234 68.472 68.868 -0.271 0.000 0.922 60 T HN 0.264 nan 8.240 nan 0.000 0.521 61 S N 0.351 116.091 115.700 0.067 0.000 2.496 61 S HA 0.316 4.803 4.470 0.029 0.000 0.224 61 S C 0.257 174.896 174.600 0.065 0.000 0.996 61 S CA -0.140 58.135 58.200 0.124 0.000 0.927 61 S CB -0.299 62.883 63.200 -0.030 0.000 0.774 61 S HN 0.538 nan 8.310 nan 0.000 0.524 67 K N 0.478 120.912 120.400 0.057 0.000 2.432 67 K HA 0.089 4.426 4.320 0.029 0.000 0.196 67 K C 1.504 177.995 176.600 -0.181 0.000 1.038 67 K CA 0.745 56.787 56.287 -0.408 0.000 0.986 67 K CB -0.537 31.136 32.500 -1.378 0.000 0.782 67 K HN 0.486 nan 8.250 nan 0.000 0.485 68 T N 0.694 115.402 114.554 0.257 0.000 3.072 68 T HA -0.001 4.367 4.350 0.029 0.000 0.266 68 T C 0.634 175.226 174.700 -0.180 0.000 1.127 68 T CA 0.640 62.831 62.100 0.152 0.000 1.107 68 T CB -0.190 68.797 68.868 0.198 0.000 0.910 68 T HN 0.078 nan 8.240 nan 0.000 0.513 69 F N 1.006 120.978 119.950 0.035 0.000 2.819 69 F HA 0.442 4.987 4.527 0.029 0.000 0.294 69 F C 0.272 176.048 175.800 -0.040 0.000 1.166 69 F CA -0.726 57.269 58.000 -0.009 0.000 1.374 69 F CB -0.285 38.721 39.000 0.010 0.000 0.956 69 F HN 0.051 nan 8.300 nan 0.000 0.509 70 I N 0.552 121.156 120.570 0.056 0.000 2.321 70 I HA 0.150 4.338 4.170 0.029 0.000 0.291 70 I C 0.227 176.361 176.117 0.029 0.000 0.998 70 I CA -0.898 60.410 61.300 0.014 0.000 1.227 70 I CB 0.841 38.825 38.000 -0.026 0.000 1.368 70 I HN -0.060 nan 8.210 nan 0.000 0.466 71 N N 5.834 124.524 118.700 -0.017 0.000 2.406 71 N HA 0.010 4.768 4.740 0.029 0.000 0.274 71 N C -0.756 174.709 175.510 -0.076 0.000 1.249 71 N CA 0.203 53.259 53.050 0.010 0.000 0.951 71 N CB -0.044 38.458 38.487 0.024 0.000 1.241 71 N HN 0.400 nan 8.380 nan 0.000 0.485 72 H N 1.699 120.767 119.070 -0.004 0.000 2.517 72 H HA 0.317 4.891 4.556 0.030 0.000 0.317 72 H C 0.719 176.026 175.328 -0.035 0.000 1.080 72 H CA -0.286 55.730 56.048 -0.054 0.000 1.301 72 H CB 1.425 31.132 29.762 -0.092 0.000 1.425 72 H HN 0.467 nan 8.280 nan 0.000 0.471 73 T N 1.329 115.893 114.554 0.016 0.000 3.330 73 T HA 0.003 4.371 4.350 0.029 0.000 0.185 73 T C 0.115 174.819 174.700 0.006 0.000 0.874 73 T CA -0.531 61.578 62.100 0.014 0.000 1.268 73 T CB -0.114 68.754 68.868 -0.000 0.000 1.866 73 T HN 0.554 nan 8.240 nan 0.000 0.395 74 Q N 2.193 121.989 119.800 -0.006 0.000 2.684 74 Q HA 0.433 4.790 4.340 0.029 0.000 0.233 74 Q C 1.253 177.278 176.000 0.041 0.000 1.352 74 Q CA 0.407 56.231 55.803 0.036 0.000 0.872 74 Q CB -0.896 27.896 28.738 0.089 0.000 1.674 74 Q HN 0.817 nan 8.270 nan 0.000 0.558 75 G N 2.058 110.877 108.800 0.032 0.000 2.530 75 G HA2 -0.391 3.587 3.960 0.029 0.000 0.247 75 G HA3 -0.391 3.587 3.960 0.029 0.000 0.247 75 G C 0.497 175.395 174.900 -0.003 0.000 1.067 75 G CA 0.146 45.269 45.100 0.040 0.000 0.650 75 G HN 0.661 nan 8.290 nan 0.000 0.531 76 I N 3.123 123.635 120.570 -0.098 0.000 3.574 76 I HA -0.040 4.147 4.170 0.029 0.000 0.322 76 I C -1.598 174.390 176.117 -0.215 0.000 1.258 76 I CA -0.446 60.677 61.300 -0.296 0.000 1.420 76 I CB -0.271 37.404 38.000 -0.541 0.000 1.430 76 I HN 0.048 nan 8.210 nan 0.000 0.497 77 P HA -0.108 nan 4.420 nan 0.000 0.256 77 P C -0.176 176.926 177.300 -0.329 0.000 1.173 77 P CA 0.304 63.301 63.100 -0.171 0.000 0.768 77 P CB 0.249 31.892 31.700 -0.095 0.000 0.758 78 D N 3.494 123.669 120.400 -0.374 0.000 2.453 78 D HA 0.020 4.678 4.640 0.029 0.000 0.223 78 D C 0.768 176.847 176.300 -0.369 0.000 1.183 78 D CA -0.419 53.193 54.000 -0.647 0.000 0.933 78 D CB -0.271 40.189 40.800 -0.568 0.000 1.038 78 D HN 0.229 nan 8.370 nan 0.000 0.513 79 F N 3.273 122.881 119.950 -0.569 0.000 2.202 79 F HA -0.190 4.355 4.527 0.030 0.000 0.301 79 F C 1.010 176.419 175.800 -0.652 0.000 1.082 79 F CA 1.489 59.133 58.000 -0.592 0.000 1.313 79 F CB -0.027 38.523 39.000 -0.750 0.000 1.024 79 F HN 0.275 nan 8.300 nan 0.000 0.495 80 F N 0.409 120.226 119.950 -0.223 0.000 2.187 80 F HA 0.004 4.548 4.527 0.029 0.000 0.295 80 F C 2.297 178.028 175.800 -0.115 0.000 1.091 80 F CA 1.019 58.766 58.000 -0.421 0.000 1.308 80 F CB -0.710 38.015 39.000 -0.457 0.000 1.030 80 F HN -0.273 nan 8.300 nan 0.000 0.487 81 K N 0.333 120.809 120.400 0.126 0.000 2.057 81 K HA -0.187 4.150 4.320 0.029 0.000 0.207 81 K C 1.960 178.663 176.600 0.171 0.000 1.049 81 K CA 1.440 57.856 56.287 0.214 0.000 0.931 81 K CB -0.361 32.153 32.500 0.023 0.000 0.714 81 K HN 0.345 nan 8.250 nan 0.000 0.440 82 Q N 0.252 120.024 119.800 -0.047 0.000 2.291 82 Q HA -0.070 4.287 4.340 0.029 0.000 0.206 82 Q C 1.778 177.693 176.000 -0.142 0.000 0.976 82 Q CA 1.044 56.795 55.803 -0.088 0.000 0.875 82 Q CB 0.093 28.732 28.738 -0.164 0.000 0.927 82 Q HN 0.171 nan 8.270 nan 0.000 0.450 83 S N 0.076 115.609 115.700 -0.279 0.000 2.507 83 S HA -0.020 4.468 4.470 0.029 0.000 0.235 83 S C 0.140 174.547 174.600 -0.321 0.000 0.988 83 S CA 0.416 58.390 58.200 -0.375 0.000 0.944 83 S CB -0.049 62.883 63.200 -0.446 0.000 0.762 83 S HN 0.189 nan 8.310 nan 0.000 0.526 84 F N 2.128 122.093 119.950 0.026 0.000 2.384 84 F HA 0.268 4.812 4.527 0.029 0.000 0.338 84 F C -1.062 174.743 175.800 0.009 0.000 1.103 84 F CA -2.207 55.815 58.000 0.036 0.000 1.157 84 F CB 0.594 39.627 39.000 0.056 0.000 1.167 84 F HN -0.072 nan 8.300 nan 0.000 0.529 85 P HA -0.056 nan 4.420 nan 0.000 0.231 85 P C 0.316 177.741 177.300 0.208 0.000 1.168 85 P CA 1.080 64.324 63.100 0.241 0.000 0.779 85 P CB 0.197 31.971 31.700 0.124 0.000 0.844 86 E N -0.242 119.994 120.200 0.061 0.000 2.442 86 E HA 0.267 4.635 4.350 0.029 0.000 0.195 86 E C 1.206 177.749 176.600 -0.094 0.000 1.030 86 E CA 0.421 56.818 56.400 -0.005 0.000 0.869 86 E CB -0.307 29.375 29.700 -0.030 0.000 0.857 86 E HN 0.222 nan 8.360 nan 0.000 0.505 87 G N 0.961 109.566 108.800 -0.324 0.000 2.693 87 G HA2 -0.193 3.784 3.960 0.029 0.000 0.226 87 G HA3 -0.193 3.784 3.960 0.029 0.000 0.226 87 G C -0.404 174.328 174.900 -0.281 0.000 1.354 87 G CA -0.246 44.507 45.100 -0.578 0.000 0.873 87 G HN 0.327 nan 8.290 nan 0.000 0.562 88 F N -2.515 117.322 119.950 -0.189 0.000 2.713 88 F HA 0.858 5.402 4.527 0.029 0.000 0.311 88 F C 0.037 175.886 175.800 0.082 0.000 1.141 88 F CA -0.404 57.574 58.000 -0.037 0.000 0.939 88 F CB 1.326 40.341 39.000 0.025 0.000 1.325 88 F HN 1.190 nan 8.300 nan 0.000 0.453 89 T N -1.084 113.701 114.554 0.385 0.000 2.942 89 T HA 0.727 5.094 4.350 0.029 0.000 0.289 89 T C -1.340 173.664 174.700 0.506 0.000 1.044 89 T CA -0.632 61.612 62.100 0.240 0.000 1.023 89 T CB 2.201 71.112 68.868 0.072 0.000 1.123 89 T HN 1.181 nan 8.240 nan 0.000 0.512 90 W N 1.152 122.602 121.300 0.249 0.000 3.033 90 W HA 0.743 5.421 4.660 0.030 0.000 0.336 90 W C -1.198 175.319 176.519 -0.003 0.000 1.173 90 W CA -1.022 56.404 57.345 0.135 0.000 1.185 90 W CB 1.277 30.866 29.460 0.216 0.000 1.425 90 W HN 1.056 nan 8.180 nan 0.000 0.536 91 E N 2.405 122.777 120.200 0.286 0.000 2.340 91 E HA 0.760 5.128 4.350 0.029 0.000 0.273 91 E C -1.702 175.022 176.600 0.206 0.000 0.891 91 E CA -1.073 55.439 56.400 0.187 0.000 0.757 91 E CB 3.509 33.230 29.700 0.036 0.000 1.231 91 E HN 0.605 nan 8.360 nan 0.000 0.439 92 R N 1.611 122.235 120.500 0.207 0.000 2.707 92 R HA 0.535 4.893 4.340 0.029 0.000 0.272 92 R C -2.161 174.178 176.300 0.066 0.000 1.011 92 R CA -0.835 55.324 56.100 0.098 0.000 0.893 92 R CB 2.556 32.919 30.300 0.105 0.000 1.233 92 R HN 0.429 nan 8.270 nan 0.000 0.464 93 V N 2.609 122.529 119.914 0.011 0.000 2.531 93 V HA 0.589 4.727 4.120 0.029 0.000 0.301 93 V C -1.290 174.796 176.094 -0.014 0.000 1.034 93 V CA -0.115 62.195 62.300 0.016 0.000 0.865 93 V CB 2.161 33.987 31.823 0.004 0.000 0.995 93 V HN 0.866 nan 8.190 nan 0.000 0.424 94 T N 4.985 119.544 114.554 0.009 0.000 2.786 94 T HA 0.473 4.840 4.350 0.029 0.000 0.283 94 T C -0.300 174.382 174.700 -0.029 0.000 0.992 94 T CA -0.201 61.867 62.100 -0.053 0.000 0.954 94 T CB 1.209 70.050 68.868 -0.045 0.000 0.934 94 T HN 0.775 nan 8.240 nan 0.000 0.440 95 T N 3.882 118.371 114.554 -0.108 0.000 2.770 95 T HA 0.442 4.810 4.350 0.029 0.000 0.283 95 T C -0.762 173.867 174.700 -0.118 0.000 0.988 95 T CA -0.414 61.652 62.100 -0.057 0.000 0.957 95 T CB 0.235 69.075 68.868 -0.047 0.000 0.930 95 T HN 0.371 nan 8.240 nan 0.000 0.443 96 Y N 1.442 121.713 120.300 -0.049 0.000 2.310 96 Y HA 0.227 4.786 4.550 0.016 0.000 0.326 96 Y C 1.770 177.654 175.900 -0.026 0.000 1.151 96 Y CA -0.661 57.438 58.100 -0.003 0.000 1.195 96 Y CB 0.897 39.355 38.460 -0.003 0.000 1.210 96 Y HN 0.702 nan 8.280 nan 0.000 0.483 97 E N 0.713 120.998 120.200 0.142 0.000 2.338 97 E HA -0.168 4.199 4.350 0.029 0.000 0.197 97 E C 0.508 177.147 176.600 0.065 0.000 1.007 97 E CA 1.153 57.599 56.400 0.075 0.000 0.849 97 E CB 0.103 29.842 29.700 0.064 0.000 0.774 97 E HN 0.701 nan 8.360 nan 0.000 0.506 98 D N -1.303 119.150 120.400 0.088 0.000 2.325 98 D HA 0.058 4.716 4.640 0.029 0.000 0.225 98 D C 1.183 177.476 176.300 -0.011 0.000 1.096 98 D CA 0.614 54.638 54.000 0.040 0.000 0.844 98 D CB 0.603 41.433 40.800 0.049 0.000 0.925 98 D HN 0.181 nan 8.370 nan 0.000 0.513 99 G N -0.785 107.994 108.800 -0.035 0.000 2.352 99 G HA2 -0.138 3.840 3.960 0.029 0.000 0.204 99 G HA3 -0.138 3.840 3.960 0.029 0.000 0.204 99 G C 0.715 175.463 174.900 -0.254 0.000 1.004 99 G CA -0.186 44.852 45.100 -0.105 0.000 0.648 99 G HN 0.726 nan 8.290 nan 0.000 0.491 100 G N -0.063 108.445 108.800 -0.486 0.000 2.432 100 G HA2 0.551 4.528 3.960 0.029 0.000 0.239 100 G HA3 0.551 4.528 3.960 0.029 0.000 0.239 100 G C -0.334 174.172 174.900 -0.656 0.000 1.291 100 G CA 0.679 45.006 45.100 -1.288 0.000 0.863 100 G HN 1.107 nan 8.290 nan 0.000 0.560 101 V N 3.013 122.601 119.914 -0.543 0.000 2.638 101 V HA 0.489 4.626 4.120 0.029 0.000 0.306 101 V C -0.340 175.840 176.094 0.144 0.000 1.052 101 V CA -0.671 61.588 62.300 -0.068 0.000 0.885 101 V CB 1.716 33.511 31.823 -0.047 0.000 0.999 101 V HN 0.686 nan 8.190 nan 0.000 0.424 102 L N 4.829 126.208 121.223 0.260 0.000 2.356 102 L HA 0.835 5.193 4.340 0.029 0.000 0.277 102 L C 0.132 177.093 176.870 0.152 0.000 0.996 102 L CA 0.135 55.134 54.840 0.264 0.000 0.822 102 L CB 2.381 44.650 42.059 0.350 0.000 1.256 102 L HN 0.884 nan 8.230 nan 0.000 0.413 103 T N 1.770 116.390 114.554 0.110 0.000 2.885 103 T HA 0.932 5.299 4.350 0.029 0.000 0.285 103 T C -0.550 174.194 174.700 0.073 0.000 1.019 103 T CA -0.601 61.547 62.100 0.080 0.000 1.010 103 T CB 1.944 70.840 68.868 0.047 0.000 1.022 103 T HN 0.798 nan 8.240 nan 0.000 0.466 104 A N 2.143 125.019 122.820 0.094 0.000 2.427 104 A HA 0.799 5.137 4.320 0.029 0.000 0.298 104 A C -0.063 177.484 177.584 -0.060 0.000 1.036 104 A CA -0.964 51.103 52.037 0.049 0.000 0.701 104 A CB 1.423 20.557 19.000 0.223 0.000 1.250 104 A HN 1.268 nan 8.150 nan 0.000 0.412 105 T N -0.084 114.331 114.554 -0.232 0.000 2.824 105 T HA 0.726 5.093 4.350 0.029 0.000 0.282 105 T C -0.665 173.690 174.700 -0.575 0.000 0.993 105 T CA -0.676 61.222 62.100 -0.337 0.000 0.967 105 T CB 1.753 70.515 68.868 -0.176 0.000 0.960 105 T HN 0.717 nan 8.240 nan 0.000 0.441 106 Q N 1.717 120.983 119.800 -0.889 0.000 2.394 106 Q HA 0.326 4.684 4.340 0.029 0.000 0.273 106 Q C -1.885 173.786 176.000 -0.549 0.000 1.089 106 Q CA -0.509 54.740 55.803 -0.923 0.000 0.812 106 Q CB 2.622 30.293 28.738 -1.779 0.000 1.353 106 Q HN 0.918 nan 8.270 nan 0.000 0.438 107 D N 1.951 122.157 120.400 -0.324 0.000 2.408 107 D HA 0.360 5.018 4.640 0.029 0.000 0.243 107 D C -1.238 174.982 176.300 -0.134 0.000 1.075 107 D CA -0.158 53.728 54.000 -0.189 0.000 0.832 107 D CB 1.510 42.248 40.800 -0.104 0.000 1.162 107 D HN 0.376 nan 8.370 nan 0.000 0.515 108 T N 2.251 116.664 114.554 -0.235 0.000 2.770 108 T HA 0.441 4.808 4.350 0.029 0.000 0.283 108 T C -0.121 174.503 174.700 -0.127 0.000 0.988 108 T CA -0.541 61.446 62.100 -0.189 0.000 0.957 108 T CB 1.174 69.589 68.868 -0.755 0.000 0.930 108 T HN 0.427 nan 8.240 nan 0.000 0.443 109 S N 2.699 118.458 115.700 0.099 0.000 2.632 109 S HA 0.789 5.276 4.470 0.029 0.000 0.289 109 S C -1.233 173.515 174.600 0.247 0.000 1.115 109 S CA -1.047 57.244 58.200 0.153 0.000 0.889 109 S CB 1.562 64.808 63.200 0.076 0.000 1.116 109 S HN 0.451 nan 8.310 nan 0.000 0.486 110 L N 1.544 122.925 121.223 0.263 0.000 2.324 110 L HA 0.525 4.882 4.340 0.029 0.000 0.274 110 L C -0.933 175.982 176.870 0.075 0.000 1.012 110 L CA -0.106 54.809 54.840 0.125 0.000 0.859 110 L CB 0.743 42.837 42.059 0.058 0.000 1.224 110 L HN 0.823 nan 8.230 nan 0.000 0.429 111 Q N 3.796 123.621 119.800 0.042 0.000 2.325 111 Q HA 0.363 4.720 4.340 0.029 0.000 0.262 111 Q C -0.735 175.270 176.000 0.009 0.000 0.968 111 Q CA -0.628 55.191 55.803 0.026 0.000 0.877 111 Q CB 1.344 30.095 28.738 0.022 0.000 1.253 111 Q HN 0.514 nan 8.270 nan 0.000 0.448 112 D N 2.690 123.095 120.400 0.008 0.000 2.802 112 D HA -0.224 4.434 4.640 0.029 0.000 0.229 112 D C 0.857 177.151 176.300 -0.010 0.000 1.203 112 D CA 1.646 55.645 54.000 -0.001 0.000 0.712 112 D CB -0.825 39.973 40.800 -0.004 0.000 0.973 112 D HN 1.108 nan 8.370 nan 0.000 0.407 113 G N -0.972 107.821 108.800 -0.012 0.000 2.234 113 G HA2 -0.359 3.619 3.960 0.029 0.000 0.260 113 G HA3 -0.359 3.619 3.960 0.029 0.000 0.260 113 G C 0.545 175.435 174.900 -0.016 0.000 0.987 113 G CA 0.504 45.593 45.100 -0.018 0.000 0.625 113 G HN 0.870 nan 8.290 nan 0.000 0.532 114 C N 1.245 120.536 119.300 -0.015 0.000 2.456 114 C HA 0.782 5.259 4.460 0.029 0.000 0.325 114 C C 0.710 175.689 174.990 -0.018 0.000 1.217 114 C CA -1.204 57.811 59.018 -0.004 0.000 1.687 114 C CB 0.506 28.241 27.740 -0.008 0.000 2.270 114 C HN 0.437 nan 8.230 nan 0.000 0.499 115 L N 6.364 127.570 121.223 -0.029 0.000 2.319 115 L HA 0.456 4.813 4.340 0.029 0.000 0.280 115 L C -0.091 176.684 176.870 -0.158 0.000 1.099 115 L CA -0.099 54.706 54.840 -0.058 0.000 0.828 115 L CB 0.551 42.596 42.059 -0.023 0.000 1.150 115 L HN 0.504 nan 8.230 nan 0.000 0.442 116 I N 3.732 124.272 120.570 -0.049 0.000 2.378 116 I HA 0.298 4.485 4.170 0.029 0.000 0.291 116 I C -0.611 175.587 176.117 0.135 0.000 0.992 116 I CA -0.529 60.760 61.300 -0.019 0.000 1.154 116 I CB 1.330 39.353 38.000 0.037 0.000 1.315 116 I HN 0.335 nan 8.210 nan 0.000 0.448 117 Y N 4.267 124.619 120.300 0.087 0.000 2.335 117 Y HA 0.380 4.948 4.550 0.030 0.000 0.338 117 Y C 0.514 176.443 175.900 0.048 0.000 0.977 117 Y CA -1.405 56.730 58.100 0.059 0.000 1.114 117 Y CB 1.229 39.753 38.460 0.106 0.000 1.182 117 Y HN 0.472 nan 8.280 nan 0.000 0.463 118 N N 2.807 121.593 118.700 0.142 0.000 2.479 118 N HA 0.529 5.286 4.740 0.029 0.000 0.261 118 N C -1.887 173.581 175.510 -0.071 0.000 0.979 118 N CA -0.205 52.898 53.050 0.089 0.000 0.930 118 N CB 1.449 39.988 38.487 0.088 0.000 1.172 118 N HN 0.356 nan 8.380 nan 0.000 0.499 119 V N 3.390 123.229 119.914 -0.124 0.000 2.495 119 V HA 0.469 4.606 4.120 0.029 0.000 0.298 119 V C -0.248 175.691 176.094 -0.259 0.000 1.031 119 V CA -0.805 61.341 62.300 -0.257 0.000 0.871 119 V CB 1.833 33.493 31.823 -0.272 0.000 0.988 119 V HN 0.441 nan 8.190 nan 0.000 0.432 120 K N 4.896 125.151 120.400 -0.241 0.000 2.323 120 K HA 0.635 4.972 4.320 0.029 0.000 0.259 120 K C -1.269 175.230 176.600 -0.170 0.000 0.947 120 K CA -0.542 55.624 56.287 -0.201 0.000 0.819 120 K CB 2.609 35.027 32.500 -0.136 0.000 1.109 120 K HN 0.422 nan 8.250 nan 0.000 0.429 121 I N 2.137 122.607 120.570 -0.167 0.000 2.530 121 I HA 0.430 4.618 4.170 0.029 0.000 0.297 121 I C -0.143 175.949 176.117 -0.041 0.000 1.011 121 I CA -0.762 60.495 61.300 -0.072 0.000 1.107 121 I CB 1.834 39.834 38.000 0.001 0.000 1.285 121 I HN 0.471 nan 8.210 nan 0.000 0.436 122 R N 2.840 123.350 120.500 0.017 0.000 2.569 122 R HA 0.555 4.912 4.340 0.029 0.000 0.293 122 R C -0.674 175.679 176.300 0.089 0.000 1.186 122 R CA -0.355 55.770 56.100 0.041 0.000 0.956 122 R CB 1.740 32.055 30.300 0.025 0.000 1.196 122 R HN 0.898 nan 8.270 nan 0.000 0.444 123 G N 2.889 111.753 108.800 0.107 0.000 2.417 123 G HA2 0.519 4.497 3.960 0.029 0.000 0.320 123 G HA3 0.519 4.497 3.960 0.029 0.000 0.320 123 G C -0.638 174.417 174.900 0.258 0.000 1.204 123 G CA -0.401 44.845 45.100 0.243 0.000 0.923 123 G HN 0.421 nan 8.290 nan 0.000 0.466 124 V N 0.679 120.738 119.914 0.242 0.000 3.126 124 V HA 0.774 4.911 4.120 0.029 0.000 0.314 124 V C 0.622 176.739 176.094 0.039 0.000 1.138 124 V CA -0.886 61.503 62.300 0.149 0.000 1.034 124 V CB 1.699 33.561 31.823 0.066 0.000 1.075 124 V HN 0.902 nan 8.190 nan 0.000 0.442 125 N N -0.582 118.136 118.700 0.031 0.000 2.782 125 N HA -0.217 4.541 4.740 0.029 0.000 0.251 125 N C -0.797 174.626 175.510 -0.145 0.000 1.101 125 N CA 0.998 54.012 53.050 -0.061 0.000 0.764 125 N CB -1.770 36.656 38.487 -0.102 0.000 1.122 125 N HN 0.748 nan 8.380 nan 0.000 0.561 126 F N 1.491 121.409 119.950 -0.053 0.000 2.502 126 F HA 0.254 4.800 4.527 0.032 0.000 0.371 126 F C -1.240 174.531 175.800 -0.048 0.000 1.083 126 F CA -1.324 56.626 58.000 -0.082 0.000 1.174 126 F CB 0.393 39.304 39.000 -0.148 0.000 1.096 126 F HN 0.006 nan 8.300 nan 0.000 0.545 127 P HA -0.023 nan 4.420 nan 0.000 0.267 127 P C 0.455 177.796 177.300 0.067 0.000 1.205 127 P CA 0.087 63.218 63.100 0.050 0.000 0.765 127 P CB 1.113 32.828 31.700 0.025 0.000 0.828 128 S N 2.479 118.211 115.700 0.053 0.000 2.447 128 S HA -0.174 4.314 4.470 0.029 0.000 0.233 128 S C 1.069 175.689 174.600 0.033 0.000 1.006 128 S CA 1.026 59.254 58.200 0.047 0.000 0.957 128 S CB -1.015 62.209 63.200 0.041 0.000 0.773 128 S HN 0.553 nan 8.310 nan 0.000 0.507 129 N N 1.357 120.074 118.700 0.028 0.000 2.268 129 N HA 0.284 5.042 4.740 0.029 0.000 0.204 129 N C 0.501 176.023 175.510 0.019 0.000 1.124 129 N CA 0.209 53.270 53.050 0.019 0.000 0.838 129 N CB -0.291 38.205 38.487 0.015 0.000 0.994 129 N HN 0.405 nan 8.380 nan 0.000 0.489 130 G N 0.515 109.332 108.800 0.029 0.000 2.476 130 G HA2 0.360 4.337 3.960 0.029 0.000 0.286 130 G HA3 0.360 4.337 3.960 0.029 0.000 0.286 130 G C -1.649 173.262 174.900 0.018 0.000 1.177 130 G CA -1.435 43.682 45.100 0.029 0.000 0.870 130 G HN -0.066 nan 8.290 nan 0.000 0.528 131 P HA -0.105 nan 4.420 nan 0.000 0.218 131 P C 2.003 179.289 177.300 -0.023 0.000 1.148 131 P CA 0.356 63.449 63.100 -0.013 0.000 0.822 131 P CB 0.158 31.845 31.700 -0.021 0.000 0.784 132 V N -0.605 119.298 119.914 -0.018 0.000 2.237 132 V HA -0.227 3.911 4.120 0.029 0.000 0.245 132 V C 2.358 178.440 176.094 -0.019 0.000 1.046 132 V CA 1.802 64.074 62.300 -0.047 0.000 1.007 132 V CB -1.053 30.704 31.823 -0.111 0.000 0.638 132 V HN 0.082 nan 8.190 nan 0.000 0.445 133 M N -0.673 118.930 119.600 0.006 0.000 2.476 133 M HA -0.029 4.468 4.480 0.029 0.000 0.262 133 M C 1.868 178.171 176.300 0.006 0.000 1.079 133 M CA 1.213 56.526 55.300 0.022 0.000 1.104 133 M CB -0.814 31.812 32.600 0.043 0.000 1.409 133 M HN 0.372 nan 8.290 nan 0.000 0.467 134 Q N 0.460 120.258 119.800 -0.002 0.000 2.319 134 Q HA 0.100 4.457 4.340 0.029 0.000 0.202 134 Q C -0.066 175.918 176.000 -0.027 0.000 0.896 134 Q CA 0.072 55.868 55.803 -0.012 0.000 0.942 134 Q CB 0.364 29.097 28.738 -0.008 0.000 1.083 134 Q HN 0.415 nan 8.270 nan 0.000 0.510 135 K N 0.744 121.125 120.400 -0.032 0.000 3.239 135 K HA -0.173 4.164 4.320 0.029 0.000 0.270 135 K C -0.341 176.230 176.600 -0.049 0.000 1.049 135 K CA 0.486 56.746 56.287 -0.046 0.000 0.769 135 K CB -1.021 31.444 32.500 -0.059 0.000 1.305 135 K HN 0.085 nan 8.250 nan 0.000 0.469 136 K N 0.674 121.045 120.400 -0.050 0.000 2.896 136 K HA 0.061 4.399 4.320 0.029 0.000 0.210 136 K C 0.033 176.588 176.600 -0.076 0.000 1.116 136 K CA 0.048 56.301 56.287 -0.055 0.000 1.050 136 K CB 0.945 33.419 32.500 -0.044 0.000 0.812 136 K HN 0.416 nan 8.250 nan 0.000 0.462 137 T N -2.671 111.828 114.554 -0.091 0.000 2.940 137 T HA 0.549 4.917 4.350 0.029 0.000 0.288 137 T C 0.328 174.947 174.700 -0.135 0.000 1.033 137 T CA -0.844 61.175 62.100 -0.135 0.000 1.033 137 T CB 1.276 70.037 68.868 -0.177 0.000 1.079 137 T HN 0.100 nan 8.240 nan 0.000 0.496 138 L N 1.065 122.187 121.223 -0.168 0.000 3.431 138 L HA 0.549 4.907 4.340 0.029 0.000 0.316 138 L C 0.872 177.664 176.870 -0.130 0.000 1.305 138 L CA -0.331 54.433 54.840 -0.126 0.000 0.995 138 L CB 0.082 42.079 42.059 -0.103 0.000 1.411 138 L HN 1.319 nan 8.230 nan 0.000 0.610 139 G N -0.686 107.983 108.800 -0.220 0.000 2.612 139 G HA2 -0.175 3.803 3.960 0.029 0.000 0.686 139 G HA3 -0.175 3.803 3.960 0.029 0.000 0.686 139 G C -1.408 173.353 174.900 -0.231 0.000 1.274 139 G CA -0.950 44.039 45.100 -0.186 0.000 0.849 139 G HN 0.087 nan 8.290 nan 0.000 0.595 140 W N 0.773 122.129 121.300 0.093 0.000 2.438 140 W HA 0.618 5.291 4.660 0.022 0.000 0.324 140 W C 0.793 177.364 176.519 0.088 0.000 1.119 140 W CA -0.714 56.689 57.345 0.097 0.000 1.221 140 W CB 1.068 30.578 29.460 0.082 0.000 1.253 140 W HN 0.525 nan 8.180 nan 0.000 0.555 141 E N 1.200 121.606 120.200 0.344 0.000 2.369 141 E HA 0.342 4.710 4.350 0.029 0.000 0.255 141 E C 0.230 176.938 176.600 0.180 0.000 1.172 141 E CA -0.212 56.316 56.400 0.215 0.000 0.932 141 E CB 0.589 30.377 29.700 0.147 0.000 1.040 141 E HN 0.508 nan 8.360 nan 0.000 0.454 142 A N 1.208 124.094 122.820 0.109 0.000 2.492 142 A HA 0.285 4.622 4.320 0.029 0.000 0.236 142 A C 0.225 177.832 177.584 0.040 0.000 1.078 142 A CA 0.309 52.386 52.037 0.067 0.000 0.773 142 A CB 0.079 19.108 19.000 0.047 0.000 1.023 142 A HN 0.579 nan 8.150 nan 0.000 0.504 143 S N -0.397 115.307 115.700 0.008 0.000 2.607 143 S HA 0.777 5.264 4.470 0.029 0.000 0.273 143 S C -0.669 173.916 174.600 -0.025 0.000 1.148 143 S CA -0.588 57.601 58.200 -0.018 0.000 0.833 143 S CB 1.675 64.843 63.200 -0.053 0.000 1.130 143 S HN 0.792 nan 8.310 nan 0.000 0.470 144 T N 1.434 115.975 114.554 -0.022 0.000 2.812 144 T HA 0.529 4.897 4.350 0.029 0.000 0.282 144 T C -0.964 173.732 174.700 -0.007 0.000 0.990 144 T CA -0.489 61.609 62.100 -0.003 0.000 0.960 144 T CB 1.393 70.268 68.868 0.011 0.000 0.948 144 T HN 0.743 nan 8.240 nan 0.000 0.438 145 E N 3.548 123.738 120.200 -0.017 0.000 2.191 145 E HA 0.500 4.867 4.350 0.029 0.000 0.278 145 E C -0.728 175.864 176.600 -0.013 0.000 0.972 145 E CA -0.708 55.669 56.400 -0.038 0.000 0.804 145 E CB 1.136 30.779 29.700 -0.095 0.000 1.110 145 E HN 0.560 nan 8.360 nan 0.000 0.394 146 M N 5.554 125.158 119.600 0.006 0.000 2.157 146 M HA 0.324 4.822 4.480 0.029 0.000 0.354 146 M C -1.879 174.316 176.300 -0.176 0.000 1.170 146 M CA -0.687 54.568 55.300 -0.075 0.000 1.060 146 M CB 0.525 33.182 32.600 0.094 0.000 1.615 146 M HN 0.493 nan 8.290 nan 0.000 0.460 147 L N 6.682 127.640 121.223 -0.443 0.000 2.346 147 L HA 0.598 4.956 4.340 0.029 0.000 0.276 147 L C -1.202 175.535 176.870 -0.222 0.000 1.006 147 L CA -0.509 54.082 54.840 -0.415 0.000 0.817 147 L CB 1.692 43.298 42.059 -0.754 0.000 1.272 147 L HN 0.648 nan 8.230 nan 0.000 0.421 148 Y N 1.165 121.346 120.300 -0.199 0.000 2.492 148 Y HA 0.832 5.399 4.550 0.028 0.000 0.346 148 Y C -2.982 172.859 175.900 -0.098 0.000 0.997 148 Y CA -3.628 54.399 58.100 -0.120 0.000 1.025 148 Y CB 0.934 39.337 38.460 -0.096 0.000 1.263 148 Y HN 0.332 nan 8.280 nan 0.000 0.454 149 P HA 0.496 nan 4.420 nan 0.000 0.276 149 P C -1.098 176.184 177.300 -0.030 0.000 1.235 149 P CA -0.002 63.048 63.100 -0.083 0.000 0.772 149 P CB 1.141 32.835 31.700 -0.010 0.000 0.871 150 A N 2.736 125.501 122.820 -0.092 0.000 2.429 150 A HA 0.474 4.811 4.320 0.029 0.000 0.289 150 A C -0.273 177.295 177.584 -0.027 0.000 1.043 150 A CA -0.474 51.547 52.037 -0.026 0.000 0.722 150 A CB 0.616 19.605 19.000 -0.019 0.000 1.243 150 A HN 0.658 nan 8.150 nan 0.000 0.415 151 D N 1.818 122.219 120.400 0.003 0.000 2.945 151 D HA -0.231 4.426 4.640 0.029 0.000 0.225 151 D C 1.065 177.378 176.300 0.021 0.000 1.158 151 D CA 2.099 56.106 54.000 0.011 0.000 0.805 151 D CB -1.397 39.409 40.800 0.010 0.000 1.098 151 D HN 2.209 nan 8.370 nan 0.000 0.426 152 G N -0.927 107.887 108.800 0.024 0.000 2.184 152 G HA2 -0.193 3.785 3.960 0.029 0.000 0.264 152 G HA3 -0.193 3.785 3.960 0.029 0.000 0.264 152 G C 0.586 175.550 174.900 0.107 0.000 0.975 152 G CA 0.867 46.000 45.100 0.055 0.000 0.642 152 G HN 0.949 nan 8.290 nan 0.000 0.536 153 G N -1.234 107.589 108.800 0.040 0.000 2.932 153 G HA2 0.758 4.735 3.960 0.029 0.000 0.283 153 G HA3 0.758 4.735 3.960 0.029 0.000 0.283 153 G C -0.482 174.245 174.900 -0.288 0.000 1.336 153 G CA -1.111 43.983 45.100 -0.011 0.000 1.056 153 G HN 0.610 nan 8.290 nan 0.000 0.522 154 L N -0.084 120.828 121.223 -0.518 0.000 2.334 154 L HA 0.519 4.876 4.340 0.029 0.000 0.276 154 L C -0.103 176.602 176.870 -0.276 0.000 1.014 154 L CA -0.614 53.934 54.840 -0.486 0.000 0.815 154 L CB 2.166 43.797 42.059 -0.714 0.000 1.268 154 L HN 0.481 nan 8.230 nan 0.000 0.428 155 E N 0.454 120.342 120.200 -0.519 0.000 2.207 155 E HA 0.604 4.972 4.350 0.029 0.000 0.270 155 E C -0.503 175.793 176.600 -0.507 0.000 0.927 155 E CA -0.613 55.447 56.400 -0.567 0.000 0.799 155 E CB 2.345 31.634 29.700 -0.686 0.000 1.172 155 E HN 0.727 nan 8.360 nan 0.000 0.404 156 G N 1.704 110.368 108.800 -0.226 0.000 2.482 156 G HA2 0.559 4.537 3.960 0.029 0.000 0.317 156 G HA3 0.559 4.537 3.960 0.029 0.000 0.317 156 G C -0.842 174.048 174.900 -0.015 0.000 1.241 156 G CA -0.544 44.523 45.100 -0.055 0.000 0.967 156 G HN 0.165 nan 8.290 nan 0.000 0.482 157 R N 0.190 120.713 120.500 0.039 0.000 2.575 157 R HA 0.788 5.145 4.340 0.029 0.000 0.293 157 R C -1.058 175.236 176.300 -0.010 0.000 0.983 157 R CA -0.811 55.308 56.100 0.032 0.000 0.887 157 R CB 1.660 32.013 30.300 0.088 0.000 1.184 157 R HN 0.555 nan 8.270 nan 0.000 0.445 158 S N 1.069 116.741 115.700 -0.046 0.000 2.537 158 S HA 0.488 4.976 4.470 0.029 0.000 0.270 158 S C -1.802 172.752 174.600 -0.078 0.000 1.142 158 S CA -0.694 57.467 58.200 -0.065 0.000 0.870 158 S CB 1.354 64.492 63.200 -0.104 0.000 1.112 158 S HN 0.422 nan 8.310 nan 0.000 0.466 159 D N 2.673 123.035 120.400 -0.064 0.000 2.362 159 D HA 0.545 5.202 4.640 0.029 0.000 0.247 159 D C -0.716 175.552 176.300 -0.053 0.000 1.050 159 D CA -0.254 53.711 54.000 -0.059 0.000 0.839 159 D CB 1.741 42.520 40.800 -0.035 0.000 1.283 159 D HN 0.473 nan 8.370 nan 0.000 0.477 160 M N 0.848 120.426 119.600 -0.038 0.000 2.572 160 M HA 0.614 5.111 4.480 0.029 0.000 0.299 160 M C -1.172 175.253 176.300 0.209 0.000 1.205 160 M CA -0.882 54.436 55.300 0.031 0.000 0.876 160 M CB 2.742 35.247 32.600 -0.159 0.000 1.728 160 M HN 0.388 nan 8.290 nan 0.000 0.458 161 A N 2.529 125.547 122.820 0.330 0.000 2.335 161 A HA 0.754 5.091 4.320 0.029 0.000 0.304 161 A C -1.643 176.222 177.584 0.469 0.000 1.118 161 A CA -0.577 51.659 52.037 0.332 0.000 0.757 161 A CB 1.051 20.101 19.000 0.083 0.000 1.188 161 A HN 0.714 nan 8.150 nan 0.000 0.460 162 L N 2.675 124.059 121.223 0.267 0.000 2.265 162 L HA 0.432 4.790 4.340 0.029 0.000 0.289 162 L C 0.074 176.895 176.870 -0.082 0.000 1.033 162 L CA -0.199 54.511 54.840 -0.217 0.000 0.814 162 L CB 0.703 42.366 42.059 -0.659 0.000 1.203 162 L HN 0.653 nan 8.230 nan 0.000 0.423 163 K N 5.735 126.062 120.400 -0.122 0.000 2.401 163 K HA 0.342 4.680 4.320 0.029 0.000 0.278 163 K C -0.821 175.641 176.600 -0.229 0.000 1.018 163 K CA 0.028 56.170 56.287 -0.242 0.000 0.981 163 K CB 0.490 32.890 32.500 -0.167 0.000 0.933 163 K HN 0.565 nan 8.250 nan 0.000 0.477 164 L N 1.496 122.573 121.223 -0.244 0.000 2.313 164 L HA 0.405 4.762 4.340 0.029 0.000 0.268 164 L C -0.170 176.624 176.870 -0.128 0.000 1.010 164 L CA -1.530 53.218 54.840 -0.154 0.000 0.814 164 L CB 1.442 43.433 42.059 -0.113 0.000 1.304 164 L HN 0.247 nan 8.230 nan 0.000 0.441 165 V N 1.189 121.048 119.914 -0.091 0.000 2.521 165 V HA 0.328 4.465 4.120 0.029 0.000 0.286 165 V C 1.045 177.102 176.094 -0.061 0.000 1.034 165 V CA 1.067 63.324 62.300 -0.071 0.000 1.045 165 V CB 0.311 32.100 31.823 -0.056 0.000 0.974 165 V HN 1.088 nan 8.190 nan 0.000 0.480 166 G N 3.207 111.973 108.800 -0.057 0.000 2.176 166 G HA2 0.144 4.122 3.960 0.029 0.000 0.232 166 G HA3 0.144 4.122 3.960 0.029 0.000 0.232 166 G C 0.826 175.692 174.900 -0.056 0.000 0.986 166 G CA 0.002 45.074 45.100 -0.046 0.000 0.643 166 G HN 2.285 nan 8.290 nan 0.000 0.522 167 G N -1.101 107.646 108.800 -0.088 0.000 2.782 167 G HA2 0.475 4.453 3.960 0.029 0.000 0.228 167 G HA3 0.475 4.453 3.960 0.029 0.000 0.228 167 G C 1.252 176.069 174.900 -0.139 0.000 1.372 167 G CA 1.154 46.181 45.100 -0.121 0.000 0.862 167 G HN 2.710 nan 8.290 nan 0.000 0.547 168 G N -1.879 106.826 108.800 -0.160 0.000 2.795 168 G HA2 0.372 4.349 3.960 0.029 0.000 0.664 168 G HA3 0.372 4.349 3.960 0.029 0.000 0.664 168 G C -0.571 174.140 174.900 -0.316 0.000 1.381 168 G CA 0.785 45.830 45.100 -0.092 0.000 0.853 168 G HN 2.134 nan 8.290 nan 0.000 0.545 169 H N -1.529 117.551 119.070 0.016 0.000 2.806 169 H HA 0.618 5.184 4.556 0.017 0.000 0.367 169 H C -0.322 175.032 175.328 0.043 0.000 1.136 169 H CA -0.719 55.344 56.048 0.025 0.000 1.178 169 H CB 1.849 31.635 29.762 0.040 0.000 1.718 169 H HN 0.645 nan 8.280 nan 0.000 0.540 170 L N 3.858 125.177 121.223 0.159 0.000 2.257 170 L HA 0.363 4.720 4.340 0.029 0.000 0.290 170 L C -1.126 175.882 176.870 0.229 0.000 1.044 170 L CA -0.370 54.575 54.840 0.175 0.000 0.810 170 L CB 0.113 42.274 42.059 0.170 0.000 1.193 170 L HN 0.503 nan 8.230 nan 0.000 0.425 171 I N 4.750 125.430 120.570 0.183 0.000 2.440 171 I HA 0.375 4.562 4.170 0.029 0.000 0.294 171 I C 0.276 176.443 176.117 0.083 0.000 0.995 171 I CA -0.350 61.034 61.300 0.139 0.000 1.306 171 I CB 0.959 39.005 38.000 0.077 0.000 1.407 171 I HN 0.825 nan 8.210 nan 0.000 0.501 172 C N 4.507 123.807 119.300 0.000 0.000 3.080 172 C HA 0.649 5.127 4.460 0.029 0.000 0.307 172 C C -0.506 174.380 174.990 -0.172 0.000 1.311 172 C CA -0.875 58.017 59.018 -0.210 0.000 1.533 172 C CB 2.088 29.412 27.740 -0.694 0.000 1.970 172 C HN 0.899 nan 8.230 nan 0.000 0.467 173 N N 0.810 119.396 118.700 -0.190 0.000 2.284 173 N HA 0.690 5.448 4.740 0.029 0.000 0.300 173 N C -2.026 173.396 175.510 -0.147 0.000 1.047 173 N CA -0.323 52.648 53.050 -0.132 0.000 0.821 173 N CB 1.567 40.004 38.487 -0.082 0.000 1.337 173 N HN 0.697 nan 8.380 nan 0.000 0.482 174 L N 2.946 124.088 121.223 -0.134 0.000 2.333 174 L HA 0.470 4.828 4.340 0.029 0.000 0.280 174 L C -0.311 176.498 176.870 -0.101 0.000 1.004 174 L CA -0.400 54.358 54.840 -0.136 0.000 0.820 174 L CB 1.643 43.594 42.059 -0.180 0.000 1.247 174 L HN 0.409 nan 8.230 nan 0.000 0.416 175 K N 2.455 122.801 120.400 -0.090 0.000 2.323 175 K HA 0.793 5.130 4.320 0.029 0.000 0.259 175 K C -1.017 175.507 176.600 -0.128 0.000 0.947 175 K CA -0.660 55.578 56.287 -0.082 0.000 0.819 175 K CB 2.028 34.501 32.500 -0.046 0.000 1.109 175 K HN 0.490 nan 8.250 nan 0.000 0.429 176 T N 1.006 115.438 114.554 -0.203 0.000 2.886 176 T HA 0.321 4.688 4.350 0.029 0.000 0.292 176 T C -0.525 173.887 174.700 -0.480 0.000 1.012 176 T CA -0.697 61.183 62.100 -0.367 0.000 0.982 176 T CB 1.812 70.333 68.868 -0.578 0.000 1.018 176 T HN 0.341 nan 8.240 nan 0.000 0.451 177 T N 3.002 117.304 114.554 -0.420 0.000 2.770 177 T HA 0.515 4.882 4.350 0.029 0.000 0.283 177 T C -1.121 173.381 174.700 -0.330 0.000 0.988 177 T CA -0.485 61.421 62.100 -0.322 0.000 0.957 177 T CB 0.209 69.001 68.868 -0.128 0.000 0.930 177 T HN 0.418 nan 8.240 nan 0.000 0.443 178 Y N 2.215 122.530 120.300 0.026 0.000 2.341 178 Y HA 0.579 5.146 4.550 0.029 0.000 0.337 178 Y C 0.863 176.857 175.900 0.156 0.000 1.014 178 Y CA -1.097 57.093 58.100 0.149 0.000 1.111 178 Y CB 1.164 39.663 38.460 0.065 0.000 1.194 178 Y HN 0.308 nan 8.280 nan 0.000 0.462 179 R N 1.546 122.301 120.500 0.426 0.000 2.476 179 R HA 0.459 4.817 4.340 0.029 0.000 0.305 179 R C -0.669 175.836 176.300 0.340 0.000 0.965 179 R CA -0.754 55.540 56.100 0.324 0.000 0.867 179 R CB 2.190 32.601 30.300 0.185 0.000 1.176 179 R HN 0.602 nan 8.270 nan 0.000 0.447 180 S N 1.149 116.998 115.700 0.248 0.000 2.584 180 S HA 0.154 4.642 4.470 0.029 0.000 0.273 180 S C 0.777 175.379 174.600 0.005 0.000 1.311 180 S CA -0.332 57.860 58.200 -0.014 0.000 1.034 180 S CB 0.833 63.838 63.200 -0.326 0.000 0.939 180 S HN 0.546 nan 8.310 nan 0.000 0.513 181 K N 1.526 121.906 120.400 -0.032 0.000 2.361 181 K HA 0.125 4.463 4.320 0.029 0.000 0.194 181 K C 0.399 176.968 176.600 -0.052 0.000 1.032 181 K CA 0.138 56.407 56.287 -0.030 0.000 1.048 181 K CB 0.204 32.685 32.500 -0.031 0.000 0.842 181 K HN 0.431 nan 8.250 nan 0.000 0.526 182 K N 2.574 122.917 120.400 -0.094 0.000 2.276 182 K HA 0.138 4.476 4.320 0.029 0.000 0.283 182 K C -2.586 173.968 176.600 -0.076 0.000 1.044 182 K CA -2.016 54.217 56.287 -0.089 0.000 0.944 182 K CB 0.702 33.127 32.500 -0.125 0.000 1.012 182 K HN -0.267 nan 8.250 nan 0.000 0.472 183 P HA -0.068 nan 4.420 nan 0.000 0.264 183 P C -0.220 177.060 177.300 -0.033 0.000 1.183 183 P CA 0.134 63.216 63.100 -0.030 0.000 0.763 183 P CB 0.913 32.601 31.700 -0.020 0.000 0.807 184 A N 4.213 127.023 122.820 -0.016 0.000 1.978 184 A HA -0.243 4.095 4.320 0.029 0.000 0.220 184 A C 1.553 179.130 177.584 -0.011 0.000 1.170 184 A CA 1.746 53.778 52.037 -0.008 0.000 0.636 184 A CB -0.837 18.170 19.000 0.011 0.000 0.810 184 A HN 0.586 nan 8.150 nan 0.000 0.448 185 K N 0.426 120.820 120.400 -0.011 0.000 2.504 185 K HA 0.022 4.360 4.320 0.029 0.000 0.195 185 K C 0.445 177.035 176.600 -0.016 0.000 1.036 185 K CA 1.045 57.327 56.287 -0.010 0.000 0.984 185 K CB -0.245 32.251 32.500 -0.006 0.000 0.788 185 K HN 0.374 nan 8.250 nan 0.000 0.488 186 N N 0.356 119.040 118.700 -0.027 0.000 2.230 186 N HA 0.145 4.903 4.740 0.029 0.000 0.202 186 N C -0.790 174.688 175.510 -0.053 0.000 1.119 186 N CA 0.112 53.141 53.050 -0.035 0.000 0.851 186 N CB 0.499 38.963 38.487 -0.039 0.000 0.990 186 N HN 0.161 nan 8.380 nan 0.000 0.497 187 L N 0.764 121.957 121.223 -0.050 0.000 2.342 187 L HA 0.347 4.704 4.340 0.029 0.000 0.276 187 L C -0.063 176.792 176.870 -0.025 0.000 0.997 187 L CA -0.854 53.947 54.840 -0.064 0.000 0.838 187 L CB 1.938 43.942 42.059 -0.092 0.000 1.224 187 L HN -0.305 nan 8.230 nan 0.000 0.416 188 K N 3.843 124.226 120.400 -0.028 0.000 2.363 188 K HA 0.277 4.615 4.320 0.029 0.000 0.289 188 K C -0.252 176.351 176.600 0.005 0.000 1.063 188 K CA 0.056 56.337 56.287 -0.010 0.000 0.967 188 K CB 0.336 32.826 32.500 -0.016 0.000 0.987 188 K HN 0.360 nan 8.250 nan 0.000 0.473 189 M N 6.087 125.704 119.600 0.029 0.000 2.235 189 M HA 0.265 4.763 4.480 0.029 0.000 0.351 189 M C -1.872 174.452 176.300 0.039 0.000 1.178 189 M CA -2.193 53.139 55.300 0.052 0.000 1.143 189 M CB 0.671 33.304 32.600 0.055 0.000 1.530 189 M HN 0.512 nan 8.290 nan 0.000 0.461 190 P HA 0.358 nan 4.420 nan 0.000 0.278 190 P C -0.094 177.298 177.300 0.152 0.000 1.266 190 P CA -0.382 62.754 63.100 0.059 0.000 0.807 190 P CB 0.540 32.194 31.700 -0.076 0.000 1.094 191 G N -0.343 108.627 108.800 0.283 0.000 2.572 191 G HA2 0.299 4.277 3.960 0.029 0.000 0.261 191 G HA3 0.299 4.277 3.960 0.029 0.000 0.261 191 G C -0.244 174.880 174.900 0.374 0.000 1.197 191 G CA -0.638 44.612 45.100 0.251 0.000 0.870 191 G HN 0.365 nan 8.290 nan 0.000 0.548 192 V N 1.423 121.461 119.914 0.206 0.000 2.717 192 V HA 0.102 4.240 4.120 0.029 0.000 0.302 192 V C 0.156 176.345 176.094 0.158 0.000 1.097 192 V CA 1.071 63.438 62.300 0.113 0.000 1.262 192 V CB -1.814 30.028 31.823 0.032 0.000 0.846 192 V HN 0.740 nan 8.190 nan 0.000 0.485 193 Y N 4.456 124.592 120.300 -0.273 0.000 2.715 193 Y HA 0.838 5.407 4.550 0.031 0.000 0.331 193 Y C -1.517 173.926 175.900 -0.761 0.000 1.197 193 Y CA -2.228 55.636 58.100 -0.393 0.000 1.079 193 Y CB 1.551 39.918 38.460 -0.155 0.000 1.298 193 Y HN 0.362 nan 8.280 nan 0.000 0.477 194 Y N -0.097 120.234 120.300 0.052 0.000 2.492 194 Y HA 0.670 5.237 4.550 0.028 0.000 0.346 194 Y C -1.115 174.767 175.900 -0.031 0.000 0.997 194 Y CA -1.476 56.585 58.100 -0.064 0.000 1.025 194 Y CB 2.295 40.760 38.460 0.007 0.000 1.263 194 Y HN 0.541 nan 8.280 nan 0.000 0.454 195 V N 3.454 123.381 119.914 0.021 0.000 2.409 195 V HA 0.332 4.470 4.120 0.029 0.000 0.291 195 V C -0.811 175.285 176.094 0.003 0.000 1.020 195 V CA -0.915 61.383 62.300 -0.004 0.000 0.848 195 V CB 1.516 33.291 31.823 -0.079 0.000 0.990 195 V HN 0.704 nan 8.190 nan 0.000 0.430 196 D N 5.842 126.246 120.400 0.007 0.000 2.198 196 D HA 0.540 5.198 4.640 0.029 0.000 0.245 196 D C -0.097 176.193 176.300 -0.016 0.000 1.079 196 D CA -0.298 53.701 54.000 -0.002 0.000 0.854 196 D CB 1.783 42.588 40.800 0.008 0.000 1.148 196 D HN 0.599 nan 8.370 nan 0.000 0.456 197 R N 0.794 121.282 120.500 -0.020 0.000 2.707 197 R HA 0.644 5.001 4.340 0.029 0.000 0.272 197 R C -0.940 175.360 176.300 -0.000 0.000 1.011 197 R CA -1.041 55.045 56.100 -0.023 0.000 0.893 197 R CB 2.402 32.668 30.300 -0.057 0.000 1.233 197 R HN 0.307 nan 8.270 nan 0.000 0.464 198 R N 2.233 122.745 120.500 0.019 0.000 2.532 198 R HA 0.454 4.812 4.340 0.029 0.000 0.297 198 R C -1.542 174.798 176.300 0.067 0.000 0.984 198 R CA -0.710 55.424 56.100 0.057 0.000 0.884 198 R CB 1.751 32.096 30.300 0.075 0.000 1.182 198 R HN 0.750 nan 8.270 nan 0.000 0.442 199 L N 3.910 125.189 121.223 0.093 0.000 2.343 199 L HA 0.506 4.864 4.340 0.029 0.000 0.278 199 L C -1.107 175.866 176.870 0.172 0.000 0.996 199 L CA -0.324 54.581 54.840 0.108 0.000 0.831 199 L CB 1.546 43.651 42.059 0.075 0.000 1.232 199 L HN 0.720 nan 8.230 nan 0.000 0.413 200 E N 3.866 124.164 120.200 0.163 0.000 2.256 200 E HA 0.409 4.776 4.350 0.029 0.000 0.267 200 E C -1.173 175.496 176.600 0.116 0.000 0.892 200 E CA -0.943 55.543 56.400 0.144 0.000 0.775 200 E CB 2.513 32.285 29.700 0.120 0.000 1.207 200 E HN 0.430 nan 8.360 nan 0.000 0.420 201 R N 3.396 123.944 120.500 0.080 0.000 2.254 201 R HA 0.212 4.569 4.340 0.029 0.000 0.318 201 R C 0.396 176.697 176.300 0.001 0.000 1.031 201 R CA -0.170 55.945 56.100 0.026 0.000 0.905 201 R CB 0.414 30.716 30.300 0.004 0.000 1.050 201 R HN 0.550 nan 8.270 nan 0.000 0.456 202 I N 2.452 123.012 120.570 -0.017 0.000 3.339 202 I HA 0.175 4.363 4.170 0.029 0.000 0.285 202 I C 0.176 176.278 176.117 -0.025 0.000 1.201 202 I CA 0.824 62.112 61.300 -0.019 0.000 1.434 202 I CB -0.327 37.665 38.000 -0.015 0.000 1.152 202 I HN 0.578 nan 8.210 nan 0.000 0.443 203 K N 1.057 121.431 120.400 -0.043 0.000 2.562 203 K HA 0.367 4.705 4.320 0.029 0.000 0.267 203 K C -0.896 175.663 176.600 -0.069 0.000 0.938 203 K CA -0.536 55.739 56.287 -0.020 0.000 0.840 203 K CB 3.083 35.616 32.500 0.055 0.000 1.390 203 K HN 0.062 nan 8.250 nan 0.000 0.428 204 E N 0.894 121.072 120.200 -0.036 0.000 2.416 204 E HA 0.872 5.240 4.350 0.029 0.000 0.273 204 E C -1.429 175.196 176.600 0.041 0.000 0.935 204 E CA -1.257 55.106 56.400 -0.062 0.000 0.784 204 E CB 2.357 31.974 29.700 -0.140 0.000 1.301 204 E HN 0.547 nan 8.360 nan 0.000 0.454 205 A N 0.936 123.793 122.820 0.062 0.000 2.581 205 A HA 0.454 4.791 4.320 0.029 0.000 0.290 205 A C -1.211 176.382 177.584 0.015 0.000 1.119 205 A CA -0.395 51.669 52.037 0.044 0.000 0.670 205 A CB 0.780 19.808 19.000 0.047 0.000 1.280 205 A HN 0.768 nan 8.150 nan 0.000 0.425 206 D N 0.527 120.923 120.400 -0.007 0.000 2.720 206 D HA -0.162 4.496 4.640 0.029 0.000 0.229 206 D C -0.331 175.953 176.300 -0.027 0.000 1.198 206 D CA 1.822 55.814 54.000 -0.013 0.000 0.639 206 D CB -1.093 39.706 40.800 -0.000 0.000 1.003 206 D HN 0.798 nan 8.370 nan 0.000 0.411 207 K N -0.345 120.029 120.400 -0.044 0.000 3.393 207 K HA -0.251 4.086 4.320 0.029 0.000 0.272 207 K C 0.470 177.015 176.600 -0.092 0.000 1.004 207 K CA 1.016 57.264 56.287 -0.064 0.000 0.764 207 K CB -1.241 31.225 32.500 -0.058 0.000 1.373 207 K HN 0.534 nan 8.250 nan 0.000 0.458 208 E N -2.619 117.509 120.200 -0.120 0.000 3.065 208 E HA -0.326 4.041 4.350 0.029 0.000 0.277 208 E C 0.856 177.334 176.600 -0.203 0.000 1.008 208 E CA 1.373 57.643 56.400 -0.217 0.000 0.864 208 E CB -1.403 28.176 29.700 -0.202 0.000 1.439 208 E HN 0.794 nan 8.360 nan 0.000 0.445 209 T N -2.598 111.904 114.554 -0.086 0.000 3.088 209 T HA -0.030 4.338 4.350 0.029 0.000 0.259 209 T C 0.277 174.993 174.700 0.026 0.000 1.122 209 T CA 0.551 62.644 62.100 -0.013 0.000 1.095 209 T CB 0.006 68.892 68.868 0.030 0.000 0.930 209 T HN 0.336 nan 8.240 nan 0.000 0.508 210 Y N 0.826 121.031 120.300 -0.158 0.000 2.361 210 Y HA 0.591 5.159 4.550 0.030 0.000 0.337 210 Y C -1.549 174.185 175.900 -0.277 0.000 0.965 210 Y CA -1.269 56.730 58.100 -0.168 0.000 1.091 210 Y CB 1.861 40.258 38.460 -0.105 0.000 1.182 210 Y HN -0.073 nan 8.280 nan 0.000 0.450 211 V N 5.703 125.017 119.914 -1.000 0.000 2.760 211 V HA 0.374 4.512 4.120 0.029 0.000 0.309 211 V C -1.096 174.503 176.094 -0.825 0.000 1.077 211 V CA -1.006 60.783 62.300 -0.852 0.000 0.910 211 V CB 2.001 33.163 31.823 -1.101 0.000 1.008 211 V HN 0.775 nan 8.190 nan 0.000 0.424 212 E N 2.860 122.762 120.200 -0.497 0.000 2.176 212 E HA 0.586 4.953 4.350 0.029 0.000 0.267 212 E C -1.100 175.399 176.600 -0.169 0.000 0.893 212 E CA -0.517 55.700 56.400 -0.305 0.000 0.761 212 E CB 1.920 31.532 29.700 -0.147 0.000 1.133 212 E HN 0.710 nan 8.360 nan 0.000 0.409 213 Q N 2.824 122.550 119.800 -0.123 0.000 2.337 213 Q HA 0.296 4.653 4.340 0.029 0.000 0.270 213 Q C -1.810 174.211 176.000 0.035 0.000 1.043 213 Q CA -0.831 54.951 55.803 -0.035 0.000 0.794 213 Q CB 1.597 30.301 28.738 -0.057 0.000 1.281 213 Q HN 0.646 nan 8.270 nan 0.000 0.446 214 H N 1.687 120.744 119.070 -0.021 0.000 2.600 214 H HA 0.473 5.046 4.556 0.029 0.000 0.357 214 H C -1.633 173.697 175.328 0.004 0.000 1.106 214 H CA -0.443 55.595 56.048 -0.017 0.000 1.193 214 H CB 1.652 31.406 29.762 -0.013 0.000 1.594 214 H HN 0.576 nan 8.280 nan 0.000 0.526 215 E N 4.079 123.965 120.200 -0.522 0.000 2.293 215 E HA 0.464 4.831 4.350 0.029 0.000 0.270 215 E C -1.675 174.699 176.600 -0.378 0.000 0.879 215 E CA -1.103 55.129 56.400 -0.281 0.000 0.756 215 E CB 2.573 32.181 29.700 -0.153 0.000 1.208 215 E HN 0.376 nan 8.360 nan 0.000 0.428 216 V N 2.417 122.268 119.914 -0.105 0.000 2.604 216 V HA 0.916 5.054 4.120 0.029 0.000 0.305 216 V C -1.538 174.549 176.094 -0.011 0.000 1.043 216 V CA -0.167 62.119 62.300 -0.022 0.000 0.888 216 V CB 1.406 33.286 31.823 0.094 0.000 0.995 216 V HN 0.751 nan 8.190 nan 0.000 0.429 217 A N 5.518 128.332 122.820 -0.010 0.000 2.459 217 A HA 0.848 5.185 4.320 0.029 0.000 0.296 217 A C -1.650 175.915 177.584 -0.031 0.000 1.039 217 A CA -0.472 51.548 52.037 -0.027 0.000 0.698 217 A CB 2.104 21.073 19.000 -0.052 0.000 1.261 217 A HN 1.202 nan 8.150 nan 0.000 0.405 218 V N 1.578 121.469 119.914 -0.040 0.000 2.623 218 V HA 0.710 4.848 4.120 0.029 0.000 0.304 218 V C 0.480 176.532 176.094 -0.070 0.000 1.054 218 V CA -0.257 62.013 62.300 -0.051 0.000 0.882 218 V CB 1.531 33.347 31.823 -0.011 0.000 1.002 218 V HN 1.462 nan 8.190 nan 0.000 0.424 219 A N 5.476 128.203 122.820 -0.156 0.000 2.286 219 A HA 0.994 5.331 4.320 0.029 0.000 0.286 219 A C 0.038 177.595 177.584 -0.045 0.000 1.097 219 A CA -0.492 51.471 52.037 -0.123 0.000 0.821 219 A CB 0.831 19.567 19.000 -0.441 0.000 1.076 219 A HN 1.057 nan 8.150 nan 0.000 0.490 220 R N 0.261 120.803 120.500 0.071 0.000 2.629 220 R HA 0.520 4.877 4.340 0.029 0.000 0.266 220 R C -1.800 174.615 176.300 0.191 0.000 1.051 220 R CA -0.739 55.410 56.100 0.081 0.000 0.895 220 R CB 0.739 31.110 30.300 0.118 0.000 1.246 220 R HN 0.619 nan 8.270 nan 0.000 0.459 221 Y N 0.209 120.630 120.300 0.202 0.000 2.334 221 Y HA 0.316 4.883 4.550 0.029 0.000 0.325 221 Y C 0.679 176.713 175.900 0.223 0.000 1.308 221 Y CA -0.929 57.315 58.100 0.240 0.000 1.389 221 Y CB 1.363 39.907 38.460 0.140 0.000 1.328 221 Y HN 0.574 nan 8.280 nan 0.000 0.532 222 C N 3.201 122.758 119.300 0.429 0.000 2.624 222 C HA 0.027 4.504 4.460 0.029 0.000 0.397 222 C C 0.811 175.876 174.990 0.125 0.000 1.331 222 C CA -0.889 58.241 59.018 0.187 0.000 1.716 222 C CB -1.484 26.330 27.740 0.124 0.000 2.452 222 C HN 0.858 nan 8.230 nan 0.000 0.586 223 D N 4.555 125.001 120.400 0.077 0.000 2.328 223 D HA 0.051 4.708 4.640 0.029 0.000 0.226 223 D C 0.447 176.764 176.300 0.030 0.000 1.066 223 D CA 0.217 54.252 54.000 0.058 0.000 0.861 223 D CB -0.319 40.510 40.800 0.048 0.000 0.912 223 D HN 0.566 nan 8.370 nan 0.000 0.521 224 L N 1.834 123.067 121.223 0.016 0.000 2.371 224 L HA 0.272 4.629 4.340 0.029 0.000 0.272 224 L C -1.607 175.267 176.870 0.008 0.000 1.124 224 L CA -1.833 53.008 54.840 0.003 0.000 0.816 224 L CB 0.204 42.255 42.059 -0.014 0.000 1.129 224 L HN -0.166 nan 8.230 nan 0.000 0.448 225 P HA -0.039 nan 4.420 nan 0.000 0.264 225 P C -0.559 176.742 177.300 0.003 0.000 1.179 225 P CA 0.144 63.247 63.100 0.005 0.000 0.763 225 P CB 0.797 32.498 31.700 0.002 0.000 0.806 226 S N 1.370 117.071 115.700 0.002 0.000 2.621 226 S HA 0.361 4.849 4.470 0.029 0.000 0.302 226 S C 0.601 175.200 174.600 -0.002 0.000 1.093 226 S CA -0.719 57.481 58.200 0.000 0.000 1.017 226 S CB 0.952 64.151 63.200 -0.001 0.000 1.077 226 S HN 0.259 nan 8.310 nan 0.000 0.517 227 K N 1.749 122.147 120.400 -0.003 0.000 2.374 227 K HA 0.383 4.721 4.320 0.029 0.000 0.202 227 K C -0.093 176.504 176.600 -0.004 0.000 1.040 227 K CA 0.138 56.423 56.287 -0.003 0.000 1.085 227 K CB 0.065 32.562 32.500 -0.004 0.000 0.873 227 K HN 0.538 nan 8.250 nan 0.000 0.539 228 L N 0.000 121.220 121.223 -0.005 0.000 2.949 228 L HA 0.000 4.358 4.340 0.029 0.000 0.249 228 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 228 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502