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 3jse_1_L DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.746 174.700 0.076 0.000 1.109 1 T CA 0.000 62.141 62.100 0.068 0.000 1.349 1 T CB 0.000 68.907 68.868 0.065 0.000 0.612 2 T N 2.371 116.963 114.554 0.064 0.000 2.937 2 T HA 0.741 5.091 4.350 -0.000 0.000 0.297 2 T C -0.420 174.305 174.700 0.042 0.000 0.991 2 T CA -0.733 61.405 62.100 0.063 0.000 0.990 2 T CB 1.553 70.461 68.868 0.066 0.000 0.991 2 T HN 0.866 nan 8.240 nan 0.000 0.440 3 T N -0.103 114.475 114.554 0.039 0.000 2.907 3 T HA 0.857 5.207 4.350 -0.000 0.000 0.292 3 T C -1.064 173.636 174.700 0.001 0.000 1.043 3 T CA -0.819 61.296 62.100 0.025 0.000 1.003 3 T CB 1.955 70.850 68.868 0.044 0.000 1.084 3 T HN 0.512 nan 8.240 nan 0.000 0.483 4 V N 0.808 120.713 119.914 -0.014 0.000 2.971 4 V HA 0.921 5.041 4.120 -0.000 0.000 0.309 4 V C -0.425 175.656 176.094 -0.021 0.000 1.130 4 V CA -0.015 62.257 62.300 -0.047 0.000 0.964 4 V CB 2.042 33.814 31.823 -0.085 0.000 1.029 4 V HN 1.499 nan 8.190 nan 0.000 0.427 5 G N 5.549 114.338 108.800 -0.019 0.000 2.687 5 G HA2 0.721 4.681 3.960 -0.000 0.000 0.301 5 G HA3 0.721 4.681 3.960 -0.000 0.000 0.301 5 G C -1.253 173.655 174.900 0.014 0.000 1.416 5 G CA -0.388 44.720 45.100 0.012 0.000 1.005 5 G HN 1.318 nan 8.290 nan 0.000 0.509 6 I N -0.279 120.308 120.570 0.028 0.000 2.934 6 I HA 0.907 5.077 4.170 -0.000 0.000 0.306 6 I C -0.171 175.997 176.117 0.085 0.000 1.110 6 I CA -0.999 60.339 61.300 0.063 0.000 1.019 6 I CB 2.777 40.834 38.000 0.095 0.000 1.227 6 I HN 0.506 nan 8.210 nan 0.000 0.434 7 T N 2.531 117.157 114.554 0.120 0.000 2.918 7 T HA 0.805 5.155 4.350 -0.000 0.000 0.286 7 T C -0.474 174.326 174.700 0.167 0.000 1.026 7 T CA -0.636 61.523 62.100 0.098 0.000 1.031 7 T CB 1.973 70.864 68.868 0.038 0.000 1.046 7 T HN 0.678 nan 8.240 nan 0.000 0.479 8 L N 0.520 121.793 121.223 0.083 0.000 2.205 8 L HA 0.575 4.915 4.340 -0.000 0.000 0.242 8 L C 1.635 178.512 176.870 0.013 0.000 1.115 8 L CA -1.333 53.539 54.840 0.054 0.000 0.987 8 L CB 1.069 43.142 42.059 0.023 0.000 1.568 8 L HN 0.654 nan 8.230 nan 0.000 0.450 9 K N 0.229 120.626 120.400 -0.006 0.000 2.015 9 K HA -0.151 4.169 4.320 -0.000 0.000 0.216 9 K C 0.214 176.799 176.600 -0.025 0.000 1.052 9 K CA 2.140 58.416 56.287 -0.017 0.000 0.937 9 K CB 0.054 32.542 32.500 -0.020 0.000 0.719 9 K HN 0.529 nan 8.250 nan 0.000 0.446 10 D N -0.946 119.441 120.400 -0.021 0.000 2.819 10 D HA 0.293 4.933 4.640 -0.000 0.000 0.326 10 D C -1.244 175.047 176.300 -0.015 0.000 1.408 10 D CA 0.085 54.069 54.000 -0.026 0.000 0.811 10 D CB 1.173 41.960 40.800 -0.022 0.000 1.148 10 D HN 0.254 nan 8.370 nan 0.000 0.457 11 A N 0.007 122.821 122.820 -0.009 0.000 2.594 11 A HA 0.652 4.972 4.320 -0.000 0.000 0.295 11 A C -1.225 176.367 177.584 0.013 0.000 1.071 11 A CA -0.557 51.483 52.037 0.004 0.000 0.685 11 A CB 1.847 20.848 19.000 0.001 0.000 1.285 11 A HN -0.040 nan 8.150 nan 0.000 0.405 12 V N 1.721 121.647 119.914 0.021 0.000 2.540 12 V HA 0.568 4.688 4.120 -0.000 0.000 0.302 12 V C -0.681 175.416 176.094 0.006 0.000 1.035 12 V CA -0.238 62.080 62.300 0.030 0.000 0.873 12 V CB 1.555 33.413 31.823 0.058 0.000 0.992 12 V HN 0.704 nan 8.190 nan 0.000 0.428 13 I N 5.159 125.733 120.570 0.007 0.000 2.436 13 I HA 0.574 4.744 4.170 -0.000 0.000 0.289 13 I C -0.381 175.728 176.117 -0.014 0.000 1.010 13 I CA -0.278 61.009 61.300 -0.021 0.000 1.098 13 I CB 1.833 39.824 38.000 -0.015 0.000 1.266 13 I HN 0.419 nan 8.210 nan 0.000 0.434 14 M N 5.385 124.964 119.600 -0.035 0.000 2.395 14 M HA 0.819 5.299 4.480 -0.000 0.000 0.307 14 M C -0.818 175.464 176.300 -0.030 0.000 1.091 14 M CA -0.546 54.747 55.300 -0.012 0.000 0.919 14 M CB 2.527 35.141 32.600 0.023 0.000 1.662 14 M HN 0.668 nan 8.290 nan 0.000 0.440 15 A N 1.402 124.210 122.820 -0.020 0.000 2.572 15 A HA 0.979 5.299 4.320 -0.000 0.000 0.295 15 A C -0.654 176.922 177.584 -0.014 0.000 1.072 15 A CA -0.579 51.442 52.037 -0.026 0.000 0.691 15 A CB 1.901 20.881 19.000 -0.033 0.000 1.291 15 A HN 0.838 nan 8.150 nan 0.000 0.404 16 T N -1.413 113.130 114.554 -0.018 0.000 2.787 16 T HA 0.759 5.109 4.350 -0.000 0.000 0.297 16 T C -0.535 174.158 174.700 -0.012 0.000 1.221 16 T CA -0.403 61.692 62.100 -0.008 0.000 1.006 16 T CB 1.511 70.375 68.868 -0.007 0.000 1.328 16 T HN 0.975 nan 8.240 nan 0.000 0.509 17 E N 0.292 120.492 120.200 -0.000 0.000 2.518 17 E HA 0.655 5.005 4.350 -0.000 0.000 0.248 17 E C 0.300 176.901 176.600 0.001 0.000 1.028 17 E CA -1.117 55.282 56.400 -0.000 0.000 0.922 17 E CB 0.822 30.526 29.700 0.008 0.000 1.299 17 E HN 0.516 nan 8.360 nan 0.000 0.457 18 R N -0.510 119.995 120.500 0.007 0.000 2.549 18 R HA 0.235 4.575 4.340 -0.000 0.000 0.344 18 R C -0.015 176.304 176.300 0.032 0.000 0.979 18 R CA -0.320 55.785 56.100 0.009 0.000 1.140 18 R CB 0.462 30.762 30.300 0.001 0.000 1.377 18 R HN 0.475 nan 8.270 nan 0.000 0.541 19 R N 1.365 121.888 120.500 0.038 0.000 2.390 19 R HA 0.284 4.624 4.340 -0.000 0.000 0.291 19 R C -0.811 175.528 176.300 0.064 0.000 1.070 19 R CA -0.026 56.105 56.100 0.052 0.000 1.014 19 R CB 0.938 31.265 30.300 0.044 0.000 1.007 19 R HN -0.232 nan 8.270 nan 0.000 0.466 20 V N 3.914 123.878 119.914 0.082 0.000 2.483 20 V HA 0.329 4.449 4.120 -0.000 0.000 0.297 20 V C -0.377 175.745 176.094 0.047 0.000 1.027 20 V CA -0.792 61.559 62.300 0.086 0.000 0.855 20 V CB 1.621 33.534 31.823 0.149 0.000 0.995 20 V HN 0.994 nan 8.190 nan 0.000 0.424 21 T N 2.148 116.722 114.554 0.034 0.000 2.824 21 T HA 0.566 4.916 4.350 -0.000 0.000 0.282 21 T C -0.295 174.404 174.700 -0.003 0.000 0.993 21 T CA -0.615 61.496 62.100 0.018 0.000 0.967 21 T CB 1.756 70.657 68.868 0.055 0.000 0.960 21 T HN 0.499 nan 8.240 nan 0.000 0.441 22 M N 3.383 122.949 119.600 -0.056 0.000 2.664 22 M HA 0.242 4.722 4.480 -0.000 0.000 0.332 22 M C 0.204 176.538 176.300 0.057 0.000 1.354 22 M CA 0.562 55.841 55.300 -0.035 0.000 1.399 22 M CB -1.268 31.252 32.600 -0.134 0.000 1.224 22 M HN 1.176 nan 8.290 nan 0.000 0.479 23 E N 1.661 121.898 120.200 0.061 0.000 2.880 23 E HA -0.343 4.007 4.350 -0.000 0.000 0.305 23 E C 0.362 177.018 176.600 0.093 0.000 1.377 23 E CA 2.131 58.577 56.400 0.077 0.000 1.484 23 E CB -0.697 29.054 29.700 0.086 0.000 1.884 23 E HN 0.918 nan 8.360 nan 0.000 0.555 24 N N 0.201 118.963 118.700 0.104 0.000 2.467 24 N HA 0.010 4.750 4.740 -0.000 0.000 0.184 24 N C 0.286 175.884 175.510 0.148 0.000 1.106 24 N CA 0.372 53.478 53.050 0.094 0.000 0.892 24 N CB 0.078 38.597 38.487 0.054 0.000 0.969 24 N HN 0.113 nan 8.380 nan 0.000 0.454 25 F N 2.362 122.307 119.950 -0.008 0.000 2.413 25 F HA 0.396 4.923 4.527 -0.000 0.000 0.359 25 F C -0.230 175.551 175.800 -0.031 0.000 1.122 25 F CA -2.450 55.537 58.000 -0.021 0.000 1.160 25 F CB 0.114 39.099 39.000 -0.025 0.000 1.146 25 F HN -0.061 nan 8.300 nan 0.000 0.514 26 I N 8.338 129.155 120.570 0.411 0.000 2.372 26 I HA -0.047 4.123 4.170 -0.000 0.000 0.298 26 I C 1.392 177.564 176.117 0.091 0.000 1.137 26 I CA -0.026 61.381 61.300 0.178 0.000 1.314 26 I CB 0.426 38.496 38.000 0.117 0.000 1.444 26 I HN 0.618 nan 8.210 nan 0.000 0.541 27 M N 4.219 123.699 119.600 -0.199 0.000 2.236 27 M HA 0.021 4.501 4.480 -0.000 0.000 0.266 27 M C 0.491 176.370 176.300 -0.702 0.000 1.070 27 M CA 1.474 56.425 55.300 -0.581 0.000 1.137 27 M CB -0.247 31.900 32.600 -0.757 0.000 1.378 27 M HN 0.495 nan 8.290 nan 0.000 0.426 28 H N -0.279 118.776 119.070 -0.025 0.000 2.856 28 H HA 0.286 4.842 4.556 -0.000 0.000 0.355 28 H C 0.019 175.353 175.328 0.010 0.000 1.079 28 H CA -0.325 55.721 56.048 -0.005 0.000 1.240 28 H CB 1.255 31.008 29.762 -0.014 0.000 1.701 28 H HN 0.043 nan 8.280 nan 0.000 0.527 29 K N 0.913 121.390 120.400 0.128 0.000 2.314 29 K HA 0.102 4.422 4.320 -0.000 0.000 0.198 29 K C 0.108 176.745 176.600 0.061 0.000 1.045 29 K CA 0.449 56.782 56.287 0.076 0.000 0.988 29 K CB 0.578 33.111 32.500 0.055 0.000 0.783 29 K HN 0.320 nan 8.250 nan 0.000 0.484 30 N N 1.449 120.188 118.700 0.066 0.000 2.757 30 N HA 0.118 4.858 4.740 -0.000 0.000 0.296 30 N C -0.406 175.109 175.510 0.009 0.000 1.874 30 N CA -0.110 52.956 53.050 0.027 0.000 0.885 30 N CB 1.513 40.008 38.487 0.014 0.000 1.242 30 N HN 0.091 nan 8.380 nan 0.000 0.488 31 G N 0.349 109.160 108.800 0.018 0.000 2.616 31 G HA2 0.228 4.188 3.960 -0.000 0.000 0.268 31 G HA3 0.228 4.188 3.960 -0.000 0.000 0.268 31 G C -0.240 174.647 174.900 -0.022 0.000 1.213 31 G CA -0.243 44.855 45.100 -0.003 0.000 0.926 31 G HN 0.158 nan 8.290 nan 0.000 0.523 32 K N -0.255 120.130 120.400 -0.026 0.000 2.376 32 K HA 0.372 4.692 4.320 -0.000 0.000 0.257 32 K C -0.007 176.513 176.600 -0.133 0.000 0.939 32 K CA -0.586 55.614 56.287 -0.145 0.000 0.809 32 K CB 1.097 33.453 32.500 -0.240 0.000 1.121 32 K HN 0.435 nan 8.250 nan 0.000 0.425 33 K N 3.033 123.326 120.400 -0.179 0.000 2.438 33 K HA 0.147 4.467 4.320 -0.000 0.000 0.206 33 K C -0.499 176.067 176.600 -0.056 0.000 1.081 33 K CA -0.319 55.967 56.287 -0.002 0.000 1.053 33 K CB 0.622 33.146 32.500 0.041 0.000 0.908 33 K HN 0.247 nan 8.250 nan 0.000 0.556 34 L N 0.961 121.957 121.223 -0.378 0.000 2.349 34 L HA 0.532 4.872 4.340 -0.000 0.000 0.278 34 L C -1.601 174.961 176.870 -0.512 0.000 0.996 34 L CA -0.515 54.197 54.840 -0.214 0.000 0.825 34 L CB 0.731 42.736 42.059 -0.091 0.000 1.243 34 L HN -0.127 nan 8.230 nan 0.000 0.412 35 F N 2.468 122.463 119.950 0.075 0.000 2.565 35 F HA 0.482 5.009 4.527 -0.000 0.000 0.313 35 F C -0.136 175.611 175.800 -0.089 0.000 1.091 35 F CA -0.580 57.420 58.000 -0.001 0.000 0.915 35 F CB 1.926 40.906 39.000 -0.034 0.000 1.208 35 F HN 0.456 nan 8.300 nan 0.000 0.453 36 Q N 3.498 123.184 119.800 -0.189 0.000 2.267 36 Q HA 0.455 4.795 4.340 -0.000 0.000 0.255 36 Q C 0.147 176.015 176.000 -0.221 0.000 0.923 36 Q CA -0.201 55.234 55.803 -0.613 0.000 0.925 36 Q CB 1.015 29.032 28.738 -1.202 0.000 1.195 36 Q HN 0.873 nan 8.270 nan 0.000 0.417 37 I N -0.634 119.848 120.570 -0.147 0.000 4.154 37 I HA 0.558 4.728 4.170 -0.000 0.000 0.334 37 I C -0.502 175.572 176.117 -0.072 0.000 1.371 37 I CA -0.326 60.928 61.300 -0.077 0.000 1.110 37 I CB 0.772 38.751 38.000 -0.035 0.000 1.085 37 I HN 0.393 nan 8.210 nan 0.000 0.398 38 D N -0.315 120.027 120.400 -0.097 0.000 2.764 38 D HA 0.173 4.813 4.640 -0.000 0.000 0.293 38 D C 0.669 176.899 176.300 -0.116 0.000 1.287 38 D CA 0.058 54.019 54.000 -0.064 0.000 0.768 38 D CB 1.570 42.371 40.800 0.001 0.000 1.288 38 D HN -0.095 nan 8.370 nan 0.000 0.426 39 T N -0.069 114.395 114.554 -0.150 0.000 2.665 39 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 39 T C 0.945 175.336 174.700 -0.515 0.000 1.035 39 T CA 1.625 63.487 62.100 -0.396 0.000 1.151 39 T CB -0.289 68.253 68.868 -0.545 0.000 0.862 39 T HN 0.403 nan 8.240 nan 0.000 0.438 40 Y N 1.050 121.403 120.300 0.089 0.000 2.713 40 Y HA 0.412 4.962 4.550 -0.000 0.000 0.269 40 Y C 0.170 176.158 175.900 0.147 0.000 1.106 40 Y CA -0.776 57.401 58.100 0.129 0.000 1.174 40 Y CB 0.221 38.743 38.460 0.102 0.000 1.186 40 Y HN -0.005 nan 8.280 nan 0.000 0.555 41 T N -0.086 114.595 114.554 0.211 0.000 2.916 41 T HA 0.722 5.072 4.350 -0.000 0.000 0.298 41 T C 0.138 174.943 174.700 0.174 0.000 1.031 41 T CA -0.823 61.390 62.100 0.188 0.000 0.993 41 T CB 1.899 70.833 68.868 0.110 0.000 1.045 41 T HN 0.362 nan 8.240 nan 0.000 0.454 42 G N 1.499 110.454 108.800 0.258 0.000 2.533 42 G HA2 0.765 4.724 3.960 -0.000 0.000 0.304 42 G HA3 0.765 4.724 3.960 -0.000 0.000 0.304 42 G C -1.476 173.549 174.900 0.207 0.000 1.263 42 G CA -0.745 44.534 45.100 0.298 0.000 0.964 42 G HN 0.701 nan 8.290 nan 0.000 0.479 43 M N 1.443 121.166 119.600 0.205 0.000 2.386 43 M HA 0.548 5.028 4.480 -0.000 0.000 0.293 43 M C -0.456 175.972 176.300 0.214 0.000 1.120 43 M CA -0.639 54.763 55.300 0.170 0.000 0.909 43 M CB 2.502 35.171 32.600 0.116 0.000 1.661 43 M HN 0.718 nan 8.290 nan 0.000 0.452 44 T N 2.983 117.634 114.554 0.162 0.000 2.885 44 T HA 0.785 5.135 4.350 -0.000 0.000 0.285 44 T C -0.488 174.295 174.700 0.139 0.000 1.019 44 T CA -0.819 61.376 62.100 0.158 0.000 1.010 44 T CB 1.185 70.115 68.868 0.104 0.000 1.022 44 T HN 0.678 nan 8.240 nan 0.000 0.466 45 I N 0.044 120.708 120.570 0.157 0.000 2.603 45 I HA 0.946 5.116 4.170 -0.000 0.000 0.300 45 I C -0.508 175.665 176.117 0.094 0.000 1.017 45 I CA -1.460 59.909 61.300 0.116 0.000 1.098 45 I CB 1.770 39.847 38.000 0.129 0.000 1.279 45 I HN 0.989 nan 8.210 nan 0.000 0.437 46 A N 3.475 126.339 122.820 0.072 0.000 2.572 46 A HA 0.984 5.304 4.320 -0.000 0.000 0.295 46 A C -0.116 177.502 177.584 0.057 0.000 1.072 46 A CA -0.071 52.006 52.037 0.066 0.000 0.691 46 A CB 1.160 20.201 19.000 0.067 0.000 1.291 46 A HN 2.039 nan 8.150 nan 0.000 0.404 47 G N -0.736 108.096 108.800 0.054 0.000 2.447 47 G HA2 0.370 4.330 3.960 -0.000 0.000 0.220 47 G HA3 0.370 4.330 3.960 -0.000 0.000 0.220 47 G C -0.665 174.262 174.900 0.045 0.000 1.261 47 G CA -0.311 44.818 45.100 0.049 0.000 1.000 47 G HN 2.056 nan 8.290 nan 0.000 0.515 48 L N 0.690 121.938 121.223 0.041 0.000 2.584 48 L HA 0.334 4.674 4.340 -0.000 0.000 0.272 48 L C 1.928 178.817 176.870 0.031 0.000 1.195 48 L CA 0.869 55.729 54.840 0.034 0.000 0.920 48 L CB 1.050 43.126 42.059 0.030 0.000 1.173 48 L HN 0.750 nan 8.230 nan 0.000 0.489 49 V N 5.411 125.342 119.914 0.027 0.000 2.407 49 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 49 V C 2.126 178.221 176.094 0.002 0.000 1.055 49 V CA 2.078 64.392 62.300 0.023 0.000 1.049 49 V CB -1.286 30.554 31.823 0.029 0.000 0.662 49 V HN 1.064 nan 8.190 nan 0.000 0.455 50 G N -0.164 108.637 108.800 0.000 0.000 2.459 50 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 50 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 50 G C 1.242 176.134 174.900 -0.013 0.000 1.183 50 G CA 1.099 46.191 45.100 -0.013 0.000 0.776 50 G HN 0.492 nan 8.290 nan 0.000 0.552 51 D N 1.014 121.430 120.400 0.027 0.000 2.123 51 D HA -0.054 4.586 4.640 -0.000 0.000 0.196 51 D C 2.828 179.137 176.300 0.015 0.000 0.992 51 D CA 1.282 55.344 54.000 0.103 0.000 0.833 51 D CB -0.569 40.338 40.800 0.179 0.000 0.954 51 D HN 0.297 nan 8.370 nan 0.000 0.455 52 A N 0.815 123.625 122.820 -0.017 0.000 1.865 52 A HA -0.271 4.048 4.320 -0.000 0.000 0.217 52 A C 2.149 179.632 177.584 -0.170 0.000 1.191 52 A CA 1.788 53.782 52.037 -0.072 0.000 0.623 52 A CB -0.742 18.248 19.000 -0.016 0.000 0.826 52 A HN 0.243 nan 8.150 nan 0.000 0.444 53 Q N -0.673 119.036 119.800 -0.152 0.000 2.084 53 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 53 Q C 2.194 178.029 176.000 -0.276 0.000 0.978 53 Q CA 1.526 57.197 55.803 -0.221 0.000 0.844 53 Q CB -0.383 28.276 28.738 -0.131 0.000 0.898 53 Q HN 0.482 nan 8.270 nan 0.000 0.426 54 V N 1.361 121.119 119.914 -0.260 0.000 2.252 54 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 54 V C 2.230 177.941 176.094 -0.639 0.000 1.056 54 V CA 1.754 63.802 62.300 -0.421 0.000 1.022 54 V CB -0.551 31.062 31.823 -0.351 0.000 0.641 54 V HN 0.374 nan 8.190 nan 0.000 0.445 55 L N -0.593 120.310 121.223 -0.534 0.000 2.127 55 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 55 L C 2.435 179.108 176.870 -0.329 0.000 1.089 55 L CA 1.054 55.600 54.840 -0.491 0.000 0.757 55 L CB -0.618 41.177 42.059 -0.441 0.000 0.899 55 L HN 0.222 nan 8.230 nan 0.000 0.434 56 V N -0.179 119.519 119.914 -0.360 0.000 2.343 56 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 56 V C 2.619 178.549 176.094 -0.272 0.000 1.051 56 V CA 1.736 63.801 62.300 -0.392 0.000 1.036 56 V CB -0.594 30.768 31.823 -0.768 0.000 0.654 56 V HN 0.433 nan 8.190 nan 0.000 0.451 57 R N -1.189 119.162 120.500 -0.249 0.000 2.081 57 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 57 R C 2.349 178.677 176.300 0.046 0.000 1.131 57 R CA 1.871 57.905 56.100 -0.110 0.000 0.960 57 R CB -0.499 29.745 30.300 -0.093 0.000 0.856 57 R HN 0.574 nan 8.270 nan 0.000 0.436 58 Y N 0.086 120.317 120.300 -0.116 0.000 2.114 58 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 58 Y C 2.676 178.517 175.900 -0.098 0.000 1.143 58 Y CA 0.192 58.235 58.100 -0.095 0.000 1.135 58 Y CB -0.109 38.288 38.460 -0.105 0.000 0.980 58 Y HN -0.016 nan 8.280 nan 0.000 0.499 59 M N 0.620 120.252 119.600 0.054 0.000 2.108 59 M HA -0.226 4.254 4.480 -0.000 0.000 0.261 59 M C 1.869 178.157 176.300 -0.020 0.000 1.066 59 M CA 1.587 56.879 55.300 -0.012 0.000 1.107 59 M CB -1.020 31.545 32.600 -0.058 0.000 1.356 59 M HN 0.207 nan 8.290 nan 0.000 0.406 60 K N -0.077 120.304 120.400 -0.031 0.000 2.032 60 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 60 K C 2.132 178.727 176.600 -0.008 0.000 1.048 60 K CA 1.638 57.907 56.287 -0.030 0.000 0.927 60 K CB -0.296 32.178 32.500 -0.043 0.000 0.712 60 K HN 0.316 nan 8.250 nan 0.000 0.441 61 A N 1.526 124.352 122.820 0.010 0.000 1.845 61 A HA -0.233 4.087 4.320 -0.000 0.000 0.215 61 A C 2.127 179.715 177.584 0.007 0.000 1.195 61 A CA 1.977 54.020 52.037 0.010 0.000 0.616 61 A CB -0.539 18.473 19.000 0.018 0.000 0.832 61 A HN 0.320 nan 8.150 nan 0.000 0.443 62 E N 0.304 120.507 120.200 0.005 0.000 2.106 62 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 62 E C 1.793 178.415 176.600 0.037 0.000 0.984 62 E CA 1.163 57.568 56.400 0.008 0.000 0.806 62 E CB -0.431 29.259 29.700 -0.016 0.000 0.750 62 E HN 0.575 nan 8.360 nan 0.000 0.458 63 L N 0.297 121.527 121.223 0.012 0.000 2.217 63 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 63 L C 2.581 179.492 176.870 0.068 0.000 1.107 63 L CA 1.436 56.289 54.840 0.022 0.000 0.783 63 L CB -0.441 41.605 42.059 -0.021 0.000 0.919 63 L HN 0.309 nan 8.230 nan 0.000 0.442 64 E N 0.759 120.983 120.200 0.040 0.000 2.046 64 E HA -0.248 4.101 4.350 -0.000 0.000 0.190 64 E C 2.239 178.868 176.600 0.049 0.000 0.982 64 E CA 0.847 57.268 56.400 0.035 0.000 0.800 64 E CB 0.032 29.739 29.700 0.011 0.000 0.756 64 E HN 0.252 nan 8.360 nan 0.000 0.449 65 L N 0.588 121.839 121.223 0.046 0.000 2.042 65 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 65 L C 2.245 179.151 176.870 0.059 0.000 1.076 65 L CA 1.959 56.822 54.840 0.037 0.000 0.749 65 L CB -0.963 41.111 42.059 0.024 0.000 0.893 65 L HN 0.301 nan 8.230 nan 0.000 0.432 66 Y N 0.365 120.653 120.300 -0.019 0.000 2.165 66 Y HA -0.296 4.254 4.550 -0.000 0.000 0.286 66 Y C 2.916 178.812 175.900 -0.006 0.000 1.155 66 Y CA 2.334 60.425 58.100 -0.015 0.000 1.164 66 Y CB -0.222 38.228 38.460 -0.016 0.000 0.978 66 Y HN 0.260 nan 8.280 nan 0.000 0.513 67 R N 0.092 120.704 120.500 0.186 0.000 2.075 67 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 67 R C 2.129 178.436 176.300 0.012 0.000 1.126 67 R CA 1.833 58.002 56.100 0.114 0.000 0.963 67 R CB -0.464 29.905 30.300 0.115 0.000 0.858 67 R HN 0.464 nan 8.270 nan 0.000 0.435 68 L N 0.370 121.594 121.223 0.001 0.000 2.083 68 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 68 L C 2.528 179.363 176.870 -0.058 0.000 1.083 68 L CA 1.469 56.296 54.840 -0.021 0.000 0.752 68 L CB -0.354 41.697 42.059 -0.013 0.000 0.899 68 L HN 0.331 nan 8.230 nan 0.000 0.433 69 Q N -0.575 119.163 119.800 -0.103 0.000 2.137 69 Q HA -0.121 4.219 4.340 -0.000 0.000 0.198 69 Q C 2.103 177.991 176.000 -0.187 0.000 0.960 69 Q CA 1.064 56.780 55.803 -0.145 0.000 0.847 69 Q CB 0.127 28.753 28.738 -0.186 0.000 0.915 69 Q HN 0.235 nan 8.270 nan 0.000 0.448 70 R N -0.245 120.097 120.500 -0.263 0.000 2.290 70 R HA 0.190 4.530 4.340 -0.000 0.000 0.197 70 R C 0.073 176.310 176.300 -0.104 0.000 0.913 70 R CA 0.124 56.075 56.100 -0.249 0.000 1.040 70 R CB 0.393 30.431 30.300 -0.437 0.000 0.992 70 R HN 0.061 nan 8.270 nan 0.000 0.500 71 R N -1.104 119.358 120.500 -0.063 0.000 3.946 71 R HA -0.155 4.185 4.340 -0.000 0.000 0.329 71 R C -0.472 175.842 176.300 0.024 0.000 1.209 71 R CA 1.102 57.196 56.100 -0.011 0.000 0.909 71 R CB -2.324 27.968 30.300 -0.012 0.000 1.355 71 R HN 0.228 nan 8.270 nan 0.000 0.539 72 V N -3.109 116.832 119.914 0.046 0.000 3.130 72 V HA 0.555 4.675 4.120 -0.000 0.000 0.310 72 V C -0.217 175.983 176.094 0.176 0.000 1.158 72 V CA -1.218 61.143 62.300 0.102 0.000 1.029 72 V CB 2.351 34.230 31.823 0.094 0.000 1.057 72 V HN 0.174 nan 8.190 nan 0.000 0.436 73 N N 2.186 120.997 118.700 0.184 0.000 2.525 73 N HA 0.410 5.150 4.740 -0.000 0.000 0.271 73 N C -0.086 175.538 175.510 0.190 0.000 1.194 73 N CA -0.263 52.907 53.050 0.200 0.000 0.964 73 N CB 0.846 39.459 38.487 0.210 0.000 1.126 73 N HN 0.926 nan 8.380 nan 0.000 0.452 74 M N 2.748 122.400 119.600 0.087 0.000 2.284 74 M HA 0.092 4.572 4.480 -0.000 0.000 0.351 74 M C -2.177 174.072 176.300 -0.085 0.000 1.443 74 M CA -0.975 54.199 55.300 -0.209 0.000 1.031 74 M CB 0.486 32.765 32.600 -0.535 0.000 1.893 74 M HN 0.322 nan 8.290 nan 0.000 0.456 75 P HA -0.064 nan 4.420 nan 0.000 0.267 75 P C 0.611 177.854 177.300 -0.094 0.000 1.200 75 P CA -0.256 62.819 63.100 -0.040 0.000 0.772 75 P CB 0.329 32.003 31.700 -0.044 0.000 0.855 76 I N 1.991 122.543 120.570 -0.030 0.000 2.163 76 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 76 I C 2.077 178.022 176.117 -0.286 0.000 1.085 76 I CA 1.786 63.063 61.300 -0.039 0.000 1.347 76 I CB -1.398 36.709 38.000 0.179 0.000 1.044 76 I HN 0.565 nan 8.210 nan 0.000 0.408 77 E N 0.889 120.894 120.200 -0.326 0.000 2.130 77 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 77 E C 2.287 178.616 176.600 -0.452 0.000 0.998 77 E CA 1.587 57.657 56.400 -0.550 0.000 0.806 77 E CB 0.039 29.606 29.700 -0.222 0.000 0.738 77 E HN 0.482 nan 8.360 nan 0.000 0.459 78 A N 0.216 122.861 122.820 -0.292 0.000 1.877 78 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 78 A C 2.398 179.808 177.584 -0.291 0.000 1.186 78 A CA 1.519 53.400 52.037 -0.259 0.000 0.620 78 A CB -0.687 18.163 19.000 -0.249 0.000 0.822 78 A HN 0.219 nan 8.150 nan 0.000 0.443 79 V N -0.069 119.668 119.914 -0.296 0.000 2.392 79 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 79 V C 3.001 178.938 176.094 -0.262 0.000 1.059 79 V CA 2.009 64.160 62.300 -0.248 0.000 1.051 79 V CB -1.309 30.407 31.823 -0.179 0.000 0.658 79 V HN 0.628 nan 8.190 nan 0.000 0.455 80 A N -0.044 122.532 122.820 -0.406 0.000 1.873 80 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 80 A C 2.406 179.817 177.584 -0.289 0.000 1.186 80 A CA 2.317 54.095 52.037 -0.432 0.000 0.616 80 A CB -0.963 17.464 19.000 -0.955 0.000 0.823 80 A HN 0.498 nan 8.150 nan 0.000 0.442 81 T N 0.245 114.625 114.554 -0.289 0.000 2.867 81 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 81 T C 1.804 176.424 174.700 -0.132 0.000 1.057 81 T CA 1.382 63.375 62.100 -0.178 0.000 1.136 81 T CB -0.336 68.437 68.868 -0.158 0.000 0.874 81 T HN 0.293 nan 8.240 nan 0.000 0.466 82 L N 0.984 122.118 121.223 -0.148 0.000 2.017 82 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 82 L C 2.157 178.972 176.870 -0.091 0.000 1.073 82 L CA 1.605 56.378 54.840 -0.111 0.000 0.745 82 L CB -0.778 41.204 42.059 -0.129 0.000 0.894 82 L HN 0.221 nan 8.230 nan 0.000 0.432 83 L N -1.373 119.785 121.223 -0.109 0.000 2.083 83 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 83 L C 2.675 179.504 176.870 -0.068 0.000 1.083 83 L CA 1.359 56.143 54.840 -0.093 0.000 0.752 83 L CB -0.549 41.449 42.059 -0.102 0.000 0.899 83 L HN 0.343 nan 8.230 nan 0.000 0.433 84 S N -0.057 115.600 115.700 -0.072 0.000 2.353 84 S HA -0.190 4.280 4.470 -0.000 0.000 0.222 84 S C 1.827 176.409 174.600 -0.031 0.000 1.035 84 S CA 1.596 59.767 58.200 -0.048 0.000 1.025 84 S CB -0.178 62.988 63.200 -0.057 0.000 0.902 84 S HN 0.455 nan 8.310 nan 0.000 0.440 85 N N 0.949 119.628 118.700 -0.035 0.000 2.120 85 N HA -0.035 4.705 4.740 -0.000 0.000 0.188 85 N C 1.822 177.334 175.510 0.002 0.000 1.024 85 N CA 1.283 54.322 53.050 -0.018 0.000 0.852 85 N CB -0.456 38.017 38.487 -0.023 0.000 1.003 85 N HN 0.465 nan 8.380 nan 0.000 0.424 86 M N 0.003 119.605 119.600 0.003 0.000 2.108 86 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 86 M C 1.603 177.964 176.300 0.103 0.000 1.066 86 M CA 1.319 56.645 55.300 0.044 0.000 1.107 86 M CB -0.177 32.429 32.600 0.011 0.000 1.356 86 M HN 0.046 nan 8.290 nan 0.000 0.406 87 L N -0.032 121.232 121.223 0.068 0.000 2.131 87 L HA -0.080 4.260 4.340 -0.000 0.000 0.206 87 L C 2.154 179.064 176.870 0.068 0.000 1.087 87 L CA 1.461 56.376 54.840 0.125 0.000 0.767 87 L CB -1.146 40.952 42.059 0.065 0.000 0.917 87 L HN 0.389 nan 8.230 nan 0.000 0.441 88 N N -0.343 118.367 118.700 0.017 0.000 2.188 88 N HA -0.206 4.534 4.740 -0.000 0.000 0.184 88 N C 1.751 177.244 175.510 -0.028 0.000 1.018 88 N CA 0.954 53.989 53.050 -0.025 0.000 0.858 88 N CB 0.177 38.646 38.487 -0.030 0.000 0.989 88 N HN 0.465 nan 8.380 nan 0.000 0.426 89 Q N 0.051 119.858 119.800 0.011 0.000 2.152 89 Q HA -0.118 4.222 4.340 -0.000 0.000 0.206 89 Q C 1.390 177.402 176.000 0.019 0.000 0.985 89 Q CA 1.473 57.288 55.803 0.020 0.000 0.863 89 Q CB 0.123 28.885 28.738 0.040 0.000 0.904 89 Q HN 0.382 nan 8.270 nan 0.000 0.422 90 V N -1.637 118.293 119.914 0.027 0.000 2.933 90 V HA 0.151 4.271 4.120 -0.000 0.000 0.374 90 V C 1.137 177.202 176.094 -0.048 0.000 1.321 90 V CA -0.189 62.111 62.300 0.000 0.000 1.290 90 V CB -0.131 31.683 31.823 -0.014 0.000 1.346 90 V HN 0.238 nan 8.190 nan 0.000 0.560 91 K N -0.204 120.122 120.400 -0.124 0.000 2.147 91 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 91 K C 1.450 177.899 176.600 -0.253 0.000 1.049 91 K CA 1.946 58.094 56.287 -0.232 0.000 0.936 91 K CB -0.592 31.674 32.500 -0.390 0.000 0.722 91 K HN 0.562 nan 8.250 nan 0.000 0.446 92 Y N 0.377 120.673 120.300 -0.006 0.000 2.529 92 Y HA 0.219 4.769 4.550 -0.000 0.000 0.290 92 Y C 0.920 176.803 175.900 -0.028 0.000 1.177 92 Y CA -0.087 58.005 58.100 -0.013 0.000 1.305 92 Y CB 0.389 38.844 38.460 -0.009 0.000 1.047 92 Y HN -0.025 nan 8.280 nan 0.000 0.522 93 M N 1.438 121.069 119.600 0.053 0.000 3.269 93 M HA 0.238 4.718 4.480 -0.000 0.000 0.340 93 M C -2.787 173.448 176.300 -0.108 0.000 1.662 93 M CA -1.491 53.799 55.300 -0.017 0.000 0.547 93 M CB 1.304 33.891 32.600 -0.022 0.000 1.449 93 M HN -0.180 nan 8.290 nan 0.000 0.459 94 P HA 0.167 nan 4.420 nan 0.000 0.276 94 P C -1.238 175.959 177.300 -0.172 0.000 1.261 94 P CA -0.146 62.894 63.100 -0.100 0.000 0.800 94 P CB 0.605 32.291 31.700 -0.024 0.000 1.066 95 Y N 0.248 120.539 120.300 -0.015 0.000 2.436 95 Y HA 0.171 4.721 4.550 -0.000 0.000 0.343 95 Y C 1.401 177.291 175.900 -0.017 0.000 1.008 95 Y CA -0.122 57.965 58.100 -0.022 0.000 1.241 95 Y CB 0.192 38.633 38.460 -0.032 0.000 1.153 95 Y HN 0.020 nan 8.280 nan 0.000 0.521 96 M N 6.617 126.278 119.600 0.102 0.000 3.213 96 M HA 0.295 4.775 4.480 -0.000 0.000 0.275 96 M C -0.753 175.589 176.300 0.070 0.000 1.424 96 M CA -0.264 55.075 55.300 0.064 0.000 1.561 96 M CB -0.920 31.702 32.600 0.036 0.000 1.109 96 M HN 0.468 nan 8.290 nan 0.000 0.552 97 V N -0.180 119.779 119.914 0.076 0.000 3.188 97 V HA 0.608 4.728 4.120 -0.000 0.000 0.305 97 V C -1.356 174.767 176.094 0.049 0.000 1.232 97 V CA -0.897 61.438 62.300 0.059 0.000 1.043 97 V CB 2.608 34.460 31.823 0.049 0.000 1.068 97 V HN 0.635 nan 8.190 nan 0.000 0.439 98 Q N 1.631 121.458 119.800 0.046 0.000 2.321 98 Q HA 0.747 5.087 4.340 -0.000 0.000 0.270 98 Q C -1.606 174.423 176.000 0.049 0.000 1.032 98 Q CA -0.567 55.266 55.803 0.049 0.000 0.784 98 Q CB 2.437 31.210 28.738 0.058 0.000 1.264 98 Q HN 0.779 nan 8.270 nan 0.000 0.448 99 L N 3.124 124.375 121.223 0.046 0.000 2.346 99 L HA 0.604 4.944 4.340 -0.000 0.000 0.274 99 L C -0.789 176.125 176.870 0.073 0.000 1.007 99 L CA -0.863 54.006 54.840 0.049 0.000 0.818 99 L CB 1.562 43.632 42.059 0.018 0.000 1.284 99 L HN 0.391 nan 8.230 nan 0.000 0.424 100 L N 3.139 124.414 121.223 0.086 0.000 2.307 100 L HA 0.608 4.948 4.340 -0.000 0.000 0.284 100 L C -0.768 176.173 176.870 0.118 0.000 1.023 100 L CA -0.795 54.109 54.840 0.106 0.000 0.810 100 L CB 2.137 44.254 42.059 0.097 0.000 1.231 100 L HN 0.276 nan 8.230 nan 0.000 0.423 101 V N 2.066 122.070 119.914 0.150 0.000 2.448 101 V HA 0.779 4.899 4.120 -0.000 0.000 0.295 101 V C 0.274 176.500 176.094 0.220 0.000 1.025 101 V CA -0.422 61.971 62.300 0.155 0.000 0.859 101 V CB 1.734 33.618 31.823 0.102 0.000 0.988 101 V HN 0.893 nan 8.190 nan 0.000 0.431 102 G N 2.033 110.952 108.800 0.197 0.000 2.620 102 G HA2 0.862 4.822 3.960 -0.000 0.000 0.301 102 G HA3 0.862 4.822 3.960 -0.000 0.000 0.301 102 G C -0.483 174.545 174.900 0.214 0.000 1.347 102 G CA -0.139 45.085 45.100 0.206 0.000 0.971 102 G HN 1.194 nan 8.290 nan 0.000 0.488 103 G N -0.506 108.428 108.800 0.224 0.000 2.342 103 G HA2 0.484 4.444 3.960 -0.000 0.000 0.297 103 G HA3 0.484 4.444 3.960 -0.000 0.000 0.297 103 G C -1.847 173.176 174.900 0.205 0.000 1.313 103 G CA -0.713 44.525 45.100 0.229 0.000 0.830 103 G HN 0.660 nan 8.290 nan 0.000 0.506 104 I N 1.864 122.550 120.570 0.194 0.000 2.466 104 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 104 I C -0.388 175.767 176.117 0.063 0.000 1.026 104 I CA -0.536 60.818 61.300 0.090 0.000 1.078 104 I CB 1.438 39.435 38.000 -0.005 0.000 1.249 104 I HN 0.848 nan 8.210 nan 0.000 0.429 105 D N 3.051 123.511 120.400 0.100 0.000 3.435 105 D HA 0.050 4.690 4.640 -0.000 0.000 0.209 105 D C 1.412 177.719 176.300 0.011 0.000 1.157 105 D CA 0.488 54.522 54.000 0.056 0.000 1.322 105 D CB -0.393 40.479 40.800 0.121 0.000 0.924 105 D HN 0.446 nan 8.370 nan 0.000 0.180 106 T N -2.401 112.191 114.554 0.063 0.000 3.072 106 T HA 0.452 4.802 4.350 -0.000 0.000 0.266 106 T C 0.740 175.445 174.700 0.008 0.000 1.127 106 T CA 0.460 62.579 62.100 0.031 0.000 1.107 106 T CB -0.330 68.569 68.868 0.053 0.000 0.910 106 T HN 0.605 nan 8.240 nan 0.000 0.513 107 A N 0.996 123.814 122.820 -0.003 0.000 2.602 107 A HA 0.765 5.085 4.320 -0.000 0.000 0.290 107 A C -3.225 174.155 177.584 -0.340 0.000 1.114 107 A CA -2.044 49.892 52.037 -0.167 0.000 0.683 107 A CB 0.854 19.732 19.000 -0.204 0.000 1.281 107 A HN 0.097 nan 8.150 nan 0.000 0.416 108 P HA 0.512 nan 4.420 nan 0.000 0.278 108 P C -1.163 175.786 177.300 -0.586 0.000 1.238 108 P CA 0.268 63.194 63.100 -0.289 0.000 0.794 108 P CB 0.488 32.108 31.700 -0.134 0.000 0.955 109 H N -0.456 118.645 119.070 0.051 0.000 2.974 109 H HA 0.438 4.994 4.556 -0.000 0.000 0.366 109 H C -1.221 174.122 175.328 0.025 0.000 1.155 109 H CA -0.680 55.373 56.048 0.009 0.000 1.186 109 H CB 1.715 31.551 29.762 0.124 0.000 1.799 109 H HN 0.061 nan 8.280 nan 0.000 0.541 110 V N 3.427 123.350 119.914 0.015 0.000 2.531 110 V HA 0.351 4.471 4.120 -0.000 0.000 0.301 110 V C -0.838 175.169 176.094 -0.146 0.000 1.034 110 V CA -0.583 61.735 62.300 0.030 0.000 0.865 110 V CB 1.456 33.287 31.823 0.013 0.000 0.995 110 V HN 0.476 nan 8.190 nan 0.000 0.424 111 F N 2.072 122.055 119.950 0.056 0.000 2.522 111 F HA 0.683 5.210 4.527 -0.000 0.000 0.324 111 F C 0.465 176.284 175.800 0.031 0.000 1.077 111 F CA -0.408 57.611 58.000 0.031 0.000 0.944 111 F CB 2.298 41.306 39.000 0.012 0.000 1.175 111 F HN 0.410 nan 8.300 nan 0.000 0.468 112 S N 3.488 119.310 115.700 0.204 0.000 2.502 112 S HA 0.837 5.307 4.470 -0.000 0.000 0.304 112 S C -1.045 173.628 174.600 0.121 0.000 1.097 112 S CA -0.389 57.892 58.200 0.135 0.000 1.045 112 S CB 0.379 63.639 63.200 0.100 0.000 1.019 112 S HN 0.487 nan 8.310 nan 0.000 0.481 113 I N 3.854 124.478 120.570 0.089 0.000 2.582 113 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 113 I C -0.876 175.266 176.117 0.042 0.000 1.066 113 I CA -0.833 60.502 61.300 0.058 0.000 1.053 113 I CB 2.328 40.348 38.000 0.034 0.000 1.241 113 I HN 0.666 nan 8.210 nan 0.000 0.421 114 D N 4.543 124.963 120.400 0.032 0.000 2.494 114 D HA 0.487 5.127 4.640 -0.000 0.000 0.259 114 D C 0.704 177.019 176.300 0.026 0.000 1.109 114 D CA -0.759 53.258 54.000 0.029 0.000 1.040 114 D CB 1.274 42.087 40.800 0.022 0.000 1.175 114 D HN 0.486 nan 8.370 nan 0.000 0.584 115 A N -0.807 122.031 122.820 0.030 0.000 2.239 115 A HA 0.336 4.656 4.320 -0.000 0.000 0.209 115 A C 1.583 179.178 177.584 0.019 0.000 1.171 115 A CA 1.076 53.137 52.037 0.041 0.000 0.768 115 A CB -0.924 18.102 19.000 0.043 0.000 0.790 115 A HN 0.633 nan 8.150 nan 0.000 0.478 116 A N -2.188 120.629 122.820 -0.005 0.000 2.390 116 A HA 0.474 4.794 4.320 -0.000 0.000 0.232 116 A C 1.581 179.148 177.584 -0.027 0.000 1.233 116 A CA 0.948 52.962 52.037 -0.037 0.000 0.907 116 A CB -0.418 18.550 19.000 -0.053 0.000 0.967 116 A HN 1.689 nan 8.150 nan 0.000 0.512 117 G N -1.092 107.704 108.800 -0.006 0.000 2.176 117 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.253 117 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.253 117 G C 0.763 175.659 174.900 -0.005 0.000 0.979 117 G CA 0.140 45.235 45.100 -0.009 0.000 0.641 117 G HN 1.483 nan 8.290 nan 0.000 0.530 118 G N 0.203 109.003 108.800 -0.000 0.000 2.254 118 G HA2 0.482 4.442 3.960 -0.000 0.000 0.253 118 G HA3 0.482 4.442 3.960 -0.000 0.000 0.253 118 G C 0.195 175.112 174.900 0.028 0.000 1.246 118 G CA 1.242 46.349 45.100 0.010 0.000 0.946 118 G HN 1.319 nan 8.290 nan 0.000 0.474 119 S N 1.291 117.016 115.700 0.042 0.000 2.532 119 S HA 0.677 5.146 4.470 -0.000 0.000 0.299 119 S C -0.639 174.044 174.600 0.139 0.000 1.105 119 S CA -0.631 57.624 58.200 0.092 0.000 1.018 119 S CB 1.547 64.786 63.200 0.065 0.000 1.021 119 S HN 0.606 nan 8.310 nan 0.000 0.483 120 V N 4.316 124.329 119.914 0.166 0.000 2.760 120 V HA 0.498 4.618 4.120 -0.000 0.000 0.309 120 V C -0.180 175.931 176.094 0.029 0.000 1.077 120 V CA -0.881 61.482 62.300 0.105 0.000 0.910 120 V CB 1.798 33.640 31.823 0.032 0.000 1.008 120 V HN 0.944 nan 8.190 nan 0.000 0.424 121 E N 2.646 122.752 120.200 -0.157 0.000 2.313 121 E HA 0.485 4.835 4.350 -0.000 0.000 0.272 121 E C -1.311 175.113 176.600 -0.293 0.000 1.038 121 E CA -0.283 55.784 56.400 -0.556 0.000 0.863 121 E CB 1.281 30.509 29.700 -0.786 0.000 1.060 121 E HN 0.757 nan 8.360 nan 0.000 0.402 122 D N 1.877 122.106 120.400 -0.285 0.000 2.622 122 D HA 0.107 4.747 4.640 -0.000 0.000 0.255 122 D C 0.852 177.024 176.300 -0.212 0.000 1.246 122 D CA -0.509 53.359 54.000 -0.219 0.000 0.795 122 D CB 1.211 41.896 40.800 -0.192 0.000 1.369 122 D HN 0.537 nan 8.370 nan 0.000 0.425 123 I N -0.754 119.666 120.570 -0.249 0.000 2.546 123 I HA 0.057 4.227 4.170 -0.000 0.000 0.255 123 I C 0.104 176.119 176.117 -0.169 0.000 1.163 123 I CA 0.797 61.987 61.300 -0.183 0.000 1.457 123 I CB -0.257 37.660 38.000 -0.138 0.000 1.092 123 I HN 0.289 nan 8.210 nan 0.000 0.434 124 Y N -0.079 120.076 120.300 -0.242 0.000 2.609 124 Y HA 0.873 5.423 4.550 -0.000 0.000 0.336 124 Y C -0.934 174.872 175.900 -0.155 0.000 1.129 124 Y CA -1.422 56.527 58.100 -0.252 0.000 1.040 124 Y CB 0.624 38.818 38.460 -0.444 0.000 1.310 124 Y HN 0.085 nan 8.280 nan 0.000 0.460 125 A N 0.996 123.865 122.820 0.082 0.000 2.610 125 A HA 0.836 5.156 4.320 -0.000 0.000 0.291 125 A C -1.433 176.086 177.584 -0.108 0.000 1.086 125 A CA -0.172 51.896 52.037 0.051 0.000 0.677 125 A CB 1.506 20.569 19.000 0.105 0.000 1.278 125 A HN 1.321 nan 8.150 nan 0.000 0.414 126 S N -0.930 114.686 115.700 -0.140 0.000 2.588 126 S HA 0.918 5.388 4.470 -0.000 0.000 0.275 126 S C -0.604 174.073 174.600 0.128 0.000 1.130 126 S CA 0.393 58.534 58.200 -0.098 0.000 0.855 126 S CB 1.789 64.802 63.200 -0.313 0.000 1.116 126 S HN 2.222 nan 8.310 nan 0.000 0.472 127 T N -0.511 114.098 114.554 0.093 0.000 2.843 127 T HA 0.855 5.205 4.350 -0.000 0.000 0.302 127 T C 0.231 174.985 174.700 0.091 0.000 1.232 127 T CA 0.064 62.230 62.100 0.111 0.000 1.009 127 T CB 0.639 69.563 68.868 0.093 0.000 1.254 127 T HN 2.194 nan 8.240 nan 0.000 0.504 128 G N 0.708 109.561 108.800 0.087 0.000 2.712 128 G HA2 0.050 4.010 3.960 -0.000 0.000 0.683 128 G HA3 0.050 4.010 3.960 -0.000 0.000 0.683 128 G C 0.712 175.665 174.900 0.089 0.000 1.320 128 G CA 0.435 45.584 45.100 0.082 0.000 0.847 128 G HN 2.069 nan 8.290 nan 0.000 0.553 129 S N -1.067 114.688 115.700 0.092 0.000 2.442 129 S HA 0.126 4.596 4.470 -0.000 0.000 0.236 129 S C 2.242 176.938 174.600 0.161 0.000 1.007 129 S CA 1.816 60.079 58.200 0.104 0.000 0.965 129 S CB -0.015 63.249 63.200 0.106 0.000 0.773 129 S HN 2.133 nan 8.310 nan 0.000 0.504 130 G N 1.348 110.261 108.800 0.188 0.000 2.985 130 G HA2 0.111 4.071 3.960 -0.000 0.000 0.209 130 G HA3 0.111 4.071 3.960 -0.000 0.000 0.209 130 G C 1.421 176.469 174.900 0.248 0.000 1.165 130 G CA 0.422 45.713 45.100 0.319 0.000 0.776 130 G HN 0.685 nan 8.290 nan 0.000 0.541 131 S N 1.482 117.266 115.700 0.140 0.000 2.399 131 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 131 S C 0.063 174.771 174.600 0.181 0.000 1.022 131 S CA 0.943 59.234 58.200 0.153 0.000 0.983 131 S CB -0.850 62.472 63.200 0.203 0.000 0.803 131 S HN 0.256 nan 8.310 nan 0.000 0.480 132 P HA 0.028 nan 4.420 nan 0.000 0.217 132 P C 0.898 178.116 177.300 -0.135 0.000 1.150 132 P CA 0.878 63.899 63.100 -0.132 0.000 0.832 132 P CB -0.210 31.238 31.700 -0.420 0.000 0.787 133 F N -0.933 119.072 119.950 0.091 0.000 2.146 133 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 133 F C 2.376 178.199 175.800 0.037 0.000 1.096 133 F CA 0.957 58.990 58.000 0.055 0.000 1.275 133 F CB -1.832 37.187 39.000 0.033 0.000 1.008 133 F HN -0.274 nan 8.300 nan 0.000 0.480 134 V N -0.984 119.038 119.914 0.180 0.000 2.287 134 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 134 V C 2.108 178.180 176.094 -0.037 0.000 1.053 134 V CA 1.839 64.154 62.300 0.025 0.000 1.027 134 V CB -0.897 30.889 31.823 -0.061 0.000 0.646 134 V HN 0.273 nan 8.190 nan 0.000 0.447 135 Y N 1.296 121.602 120.300 0.010 0.000 2.315 135 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 135 Y C 2.414 178.322 175.900 0.013 0.000 1.154 135 Y CA 1.450 59.562 58.100 0.019 0.000 1.229 135 Y CB -0.960 37.520 38.460 0.032 0.000 0.980 135 Y HN 0.274 nan 8.280 nan 0.000 0.540 136 G N -0.746 108.146 108.800 0.154 0.000 2.433 136 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 136 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 136 G C 1.814 176.753 174.900 0.065 0.000 1.186 136 G CA 1.332 46.496 45.100 0.106 0.000 0.779 136 G HN 0.257 nan 8.290 nan 0.000 0.543 137 V N 1.174 121.113 119.914 0.041 0.000 2.255 137 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 137 V C 2.947 179.017 176.094 -0.039 0.000 1.051 137 V CA 1.620 63.923 62.300 0.004 0.000 1.018 137 V CB -0.568 31.251 31.823 -0.008 0.000 0.641 137 V HN 0.330 nan 8.190 nan 0.000 0.445 138 L N -0.604 120.544 121.223 -0.125 0.000 2.046 138 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 138 L C 2.769 179.571 176.870 -0.114 0.000 1.077 138 L CA 1.437 56.110 54.840 -0.278 0.000 0.747 138 L CB -0.766 40.830 42.059 -0.773 0.000 0.896 138 L HN 0.322 nan 8.230 nan 0.000 0.432 139 E N -0.233 119.983 120.200 0.027 0.000 2.097 139 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 139 E C 2.371 179.035 176.600 0.107 0.000 1.000 139 E CA 1.756 58.243 56.400 0.145 0.000 0.804 139 E CB -0.106 29.688 29.700 0.156 0.000 0.740 139 E HN 0.330 nan 8.360 nan 0.000 0.454 140 S N -0.429 115.310 115.700 0.065 0.000 2.406 140 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 140 S C 1.655 176.281 174.600 0.045 0.000 1.030 140 S CA 0.820 59.051 58.200 0.053 0.000 0.958 140 S CB 0.202 63.425 63.200 0.039 0.000 0.811 140 S HN 0.205 nan 8.310 nan 0.000 0.489 141 Q N -1.268 118.553 119.800 0.034 0.000 2.316 141 Q HA 0.225 4.565 4.340 -0.000 0.000 0.235 141 Q C -0.457 175.557 176.000 0.024 0.000 0.863 141 Q CA -0.295 55.518 55.803 0.016 0.000 0.939 141 Q CB 0.450 29.185 28.738 -0.004 0.000 1.108 141 Q HN 0.661 nan 8.270 nan 0.000 0.522 142 Y N 1.415 121.662 120.300 -0.089 0.000 2.425 142 Y HA 0.207 4.757 4.550 -0.000 0.000 0.331 142 Y C -0.413 175.483 175.900 -0.007 0.000 1.157 142 Y CA 0.237 58.283 58.100 -0.089 0.000 1.372 142 Y CB 0.991 39.335 38.460 -0.193 0.000 1.253 142 Y HN -0.208 nan 8.280 nan 0.000 0.536 143 S N 3.993 119.219 115.700 -0.790 0.000 2.536 143 S HA 0.253 4.723 4.470 -0.000 0.000 0.287 143 S C 0.454 174.489 174.600 -0.942 0.000 1.101 143 S CA -0.695 57.118 58.200 -0.644 0.000 0.950 143 S CB 1.537 64.561 63.200 -0.292 0.000 1.056 143 S HN 0.932 nan 8.310 nan 0.000 0.481 144 E N 2.145 122.050 120.200 -0.492 0.000 2.153 144 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 144 E C 1.039 177.537 176.600 -0.170 0.000 0.988 144 E CA 1.080 57.350 56.400 -0.218 0.000 0.811 144 E CB 0.120 29.817 29.700 -0.006 0.000 0.746 144 E HN 0.537 nan 8.360 nan 0.000 0.466 145 K N -0.135 120.167 120.400 -0.164 0.000 2.487 145 K HA 0.087 4.407 4.320 -0.000 0.000 0.192 145 K C 0.420 176.949 176.600 -0.118 0.000 1.027 145 K CA -0.028 56.195 56.287 -0.107 0.000 1.054 145 K CB 0.141 32.594 32.500 -0.079 0.000 0.824 145 K HN 0.181 nan 8.250 nan 0.000 0.510 146 M N 1.859 121.353 119.600 -0.177 0.000 2.252 146 M HA -0.052 4.428 4.480 -0.000 0.000 0.321 146 M C 0.943 177.189 176.300 -0.090 0.000 1.070 146 M CA 0.594 55.808 55.300 -0.142 0.000 1.143 146 M CB 0.326 32.815 32.600 -0.186 0.000 1.498 146 M HN 0.112 nan 8.290 nan 0.000 0.445 147 T N -1.088 113.426 114.554 -0.066 0.000 2.881 147 T HA 0.285 4.635 4.350 -0.000 0.000 0.278 147 T C 1.074 175.751 174.700 -0.039 0.000 0.982 147 T CA -1.159 60.914 62.100 -0.045 0.000 0.989 147 T CB 0.989 69.835 68.868 -0.037 0.000 1.058 147 T HN 0.422 nan 8.240 nan 0.000 0.529 148 V N 1.373 121.270 119.914 -0.028 0.000 2.392 148 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 148 V C 2.282 178.360 176.094 -0.027 0.000 1.059 148 V CA 2.277 64.563 62.300 -0.024 0.000 1.051 148 V CB -1.024 30.788 31.823 -0.020 0.000 0.658 148 V HN 0.884 nan 8.190 nan 0.000 0.455 149 D N -0.432 119.952 120.400 -0.027 0.000 2.149 149 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 149 D C 2.237 178.519 176.300 -0.030 0.000 0.972 149 D CA 1.049 55.033 54.000 -0.027 0.000 0.835 149 D CB -0.134 40.651 40.800 -0.025 0.000 0.966 149 D HN 0.528 nan 8.370 nan 0.000 0.476 150 E N 0.222 120.400 120.200 -0.036 0.000 2.077 150 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 150 E C 2.267 178.842 176.600 -0.042 0.000 0.989 150 E CA 1.001 57.375 56.400 -0.043 0.000 0.800 150 E CB -0.225 29.442 29.700 -0.055 0.000 0.746 150 E HN 0.314 nan 8.360 nan 0.000 0.452 151 G N 0.997 109.774 108.800 -0.038 0.000 2.421 151 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 151 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 151 G C 1.755 176.644 174.900 -0.019 0.000 1.171 151 G CA 0.803 45.891 45.100 -0.021 0.000 0.775 151 G HN 0.126 nan 8.290 nan 0.000 0.543 152 V N 1.343 121.242 119.914 -0.025 0.000 2.332 152 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 152 V C 2.601 178.677 176.094 -0.029 0.000 1.055 152 V CA 2.218 64.501 62.300 -0.029 0.000 1.038 152 V CB -0.405 31.399 31.823 -0.032 0.000 0.651 152 V HN 0.281 nan 8.190 nan 0.000 0.450 153 D N -0.257 120.126 120.400 -0.028 0.000 2.097 153 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 153 D C 1.993 178.277 176.300 -0.028 0.000 0.989 153 D CA 1.234 55.218 54.000 -0.027 0.000 0.827 153 D CB -0.341 40.443 40.800 -0.027 0.000 0.966 153 D HN 0.349 nan 8.370 nan 0.000 0.456 154 L N 1.109 122.315 121.223 -0.029 0.000 1.990 154 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 154 L C 2.460 179.308 176.870 -0.036 0.000 1.072 154 L CA 1.644 56.466 54.840 -0.030 0.000 0.755 154 L CB -0.734 41.311 42.059 -0.023 0.000 0.889 154 L HN 0.073 nan 8.230 nan 0.000 0.432 155 V N -2.568 117.325 119.914 -0.036 0.000 2.427 155 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 155 V C 2.443 178.516 176.094 -0.036 0.000 1.051 155 V CA 1.869 64.144 62.300 -0.043 0.000 1.048 155 V CB -1.016 30.782 31.823 -0.040 0.000 0.666 155 V HN 0.462 nan 8.190 nan 0.000 0.456 156 I N 0.243 120.794 120.570 -0.031 0.000 2.208 156 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 156 I C 3.106 179.208 176.117 -0.025 0.000 1.097 156 I CA 2.015 63.299 61.300 -0.027 0.000 1.363 156 I CB -0.383 37.602 38.000 -0.026 0.000 1.051 156 I HN 0.246 nan 8.210 nan 0.000 0.413 157 R N 0.577 121.062 120.500 -0.025 0.000 2.066 157 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 157 R C 2.491 178.780 176.300 -0.019 0.000 1.131 157 R CA 1.427 57.514 56.100 -0.022 0.000 0.955 157 R CB -0.542 29.746 30.300 -0.021 0.000 0.851 157 R HN 0.354 nan 8.270 nan 0.000 0.432 158 A N 1.593 124.397 122.820 -0.026 0.000 1.865 158 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 158 A C 2.182 179.764 177.584 -0.003 0.000 1.191 158 A CA 1.424 53.448 52.037 -0.022 0.000 0.623 158 A CB -0.594 18.369 19.000 -0.061 0.000 0.826 158 A HN 0.197 nan 8.150 nan 0.000 0.444 159 I N -0.133 120.429 120.570 -0.013 0.000 2.394 159 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 159 I C 2.518 178.628 176.117 -0.011 0.000 1.136 159 I CA 1.299 62.597 61.300 -0.004 0.000 1.425 159 I CB -0.271 37.723 38.000 -0.010 0.000 1.079 159 I HN 0.241 nan 8.210 nan 0.000 0.425 160 S N 0.956 116.644 115.700 -0.019 0.000 2.383 160 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 160 S C 2.295 176.868 174.600 -0.044 0.000 1.026 160 S CA 1.220 59.403 58.200 -0.029 0.000 0.981 160 S CB -0.289 62.895 63.200 -0.026 0.000 0.818 160 S HN 0.536 nan 8.310 nan 0.000 0.472 161 A N 1.859 124.659 122.820 -0.035 0.000 1.877 161 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 161 A C 2.396 179.908 177.584 -0.119 0.000 1.186 161 A CA 1.727 53.733 52.037 -0.051 0.000 0.620 161 A CB -1.211 17.792 19.000 0.005 0.000 0.822 161 A HN 0.514 nan 8.150 nan 0.000 0.443 162 A N -0.222 122.578 122.820 -0.032 0.000 1.908 162 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 162 A C 2.112 179.612 177.584 -0.140 0.000 1.181 162 A CA 1.991 54.014 52.037 -0.024 0.000 0.627 162 A CB -0.469 18.608 19.000 0.127 0.000 0.818 162 A HN 0.554 nan 8.150 nan 0.000 0.445 163 K N -0.747 119.602 120.400 -0.085 0.000 2.148 163 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 163 K C 2.142 178.670 176.600 -0.120 0.000 1.050 163 K CA 1.213 57.455 56.287 -0.076 0.000 0.942 163 K CB -0.082 32.391 32.500 -0.043 0.000 0.724 163 K HN 0.414 nan 8.250 nan 0.000 0.446 164 Q N 0.024 119.730 119.800 -0.156 0.000 2.364 164 Q HA -0.050 4.290 4.340 -0.000 0.000 0.207 164 Q C 1.243 177.103 176.000 -0.233 0.000 0.970 164 Q CA 1.029 56.736 55.803 -0.161 0.000 0.888 164 Q CB 0.416 29.073 28.738 -0.135 0.000 0.951 164 Q HN 0.208 nan 8.270 nan 0.000 0.469 165 R N -0.342 119.907 120.500 -0.418 0.000 2.531 165 R HA 0.155 4.495 4.340 -0.000 0.000 0.316 165 R C -0.437 175.582 176.300 -0.468 0.000 0.955 165 R CA -0.018 55.744 56.100 -0.563 0.000 1.120 165 R CB 0.816 30.459 30.300 -1.094 0.000 1.361 165 R HN 0.027 nan 8.270 nan 0.000 0.534 166 D N 0.562 120.789 120.400 -0.289 0.000 2.425 166 D HA 0.083 4.723 4.640 -0.000 0.000 0.240 166 D C 0.891 177.186 176.300 -0.008 0.000 1.080 166 D CA -0.230 53.761 54.000 -0.016 0.000 0.836 166 D CB 1.593 42.469 40.800 0.127 0.000 1.125 166 D HN -0.039 nan 8.370 nan 0.000 0.525 167 S N 2.359 118.070 115.700 0.019 0.000 2.522 167 S HA 0.023 4.493 4.470 -0.000 0.000 0.227 167 S C 1.645 176.267 174.600 0.036 0.000 0.986 167 S CA 0.444 58.655 58.200 0.017 0.000 0.929 167 S CB 0.083 63.295 63.200 0.021 0.000 0.769 167 S HN 0.406 nan 8.310 nan 0.000 0.529 168 A N 0.664 123.516 122.820 0.053 0.000 2.218 168 A HA 0.486 4.806 4.320 -0.000 0.000 0.209 168 A C 0.921 178.538 177.584 0.055 0.000 1.168 168 A CA -0.139 51.933 52.037 0.059 0.000 0.804 168 A CB -0.062 18.980 19.000 0.070 0.000 0.834 168 A HN 0.424 nan 8.150 nan 0.000 0.482 169 S N -1.030 114.697 115.700 0.045 0.000 2.503 169 S HA 0.745 5.215 4.470 -0.000 0.000 0.301 169 S C 0.059 174.670 174.600 0.018 0.000 1.087 169 S CA 0.022 58.244 58.200 0.037 0.000 1.042 169 S CB 1.788 65.014 63.200 0.044 0.000 1.043 169 S HN 1.023 nan 8.310 nan 0.000 0.489 170 G N 0.021 108.832 108.800 0.018 0.000 2.328 170 G HA2 0.625 4.585 3.960 -0.000 0.000 0.295 170 G HA3 0.625 4.585 3.960 -0.000 0.000 0.295 170 G C -0.358 174.549 174.900 0.012 0.000 1.413 170 G CA 0.342 45.448 45.100 0.009 0.000 0.817 170 G HN 1.431 nan 8.290 nan 0.000 0.546 171 G N -1.160 107.645 108.800 0.007 0.000 2.660 171 G HA2 0.345 4.305 3.960 -0.000 0.000 0.247 171 G HA3 0.345 4.305 3.960 -0.000 0.000 0.247 171 G C 0.058 174.957 174.900 -0.001 0.000 1.328 171 G CA 0.406 45.510 45.100 0.007 0.000 0.884 171 G HN 2.020 nan 8.290 nan 0.000 0.531 172 M N 0.183 119.781 119.600 -0.003 0.000 2.248 172 M HA 0.547 5.027 4.480 -0.000 0.000 0.337 172 M C 0.689 176.980 176.300 -0.015 0.000 1.121 172 M CA -0.067 55.227 55.300 -0.010 0.000 1.155 172 M CB 0.047 32.640 32.600 -0.011 0.000 1.514 172 M HN 0.435 nan 8.290 nan 0.000 0.452 173 I N 3.970 124.529 120.570 -0.018 0.000 2.395 173 I HA 0.170 4.340 4.170 -0.000 0.000 0.289 173 I C -0.496 175.603 176.117 -0.029 0.000 1.023 173 I CA -0.442 60.844 61.300 -0.022 0.000 1.350 173 I CB 0.740 38.727 38.000 -0.022 0.000 1.409 173 I HN 0.557 nan 8.210 nan 0.000 0.507 174 D N 5.616 125.995 120.400 -0.036 0.000 2.192 174 D HA 0.547 5.187 4.640 -0.000 0.000 0.246 174 D C -0.663 175.608 176.300 -0.049 0.000 1.042 174 D CA -0.114 53.859 54.000 -0.045 0.000 0.847 174 D CB 2.292 43.056 40.800 -0.060 0.000 1.186 174 D HN 0.038 nan 8.370 nan 0.000 0.461 175 V N 0.709 120.588 119.914 -0.058 0.000 2.789 175 V HA 0.865 4.985 4.120 -0.000 0.000 0.311 175 V C -0.382 175.642 176.094 -0.118 0.000 1.073 175 V CA -0.906 61.350 62.300 -0.074 0.000 0.921 175 V CB 1.867 33.652 31.823 -0.064 0.000 1.009 175 V HN 0.698 nan 8.190 nan 0.000 0.426 176 A N 3.226 125.939 122.820 -0.178 0.000 2.401 176 A HA 0.944 5.264 4.320 -0.000 0.000 0.310 176 A C -1.215 176.194 177.584 -0.293 0.000 1.075 176 A CA -0.631 51.193 52.037 -0.355 0.000 0.746 176 A CB 2.032 20.615 19.000 -0.695 0.000 1.277 176 A HN 0.739 nan 8.150 nan 0.000 0.425 177 V N 2.585 122.325 119.914 -0.291 0.000 2.487 177 V HA 0.465 4.585 4.120 -0.000 0.000 0.298 177 V C -0.617 175.381 176.094 -0.159 0.000 1.028 177 V CA -0.164 62.038 62.300 -0.163 0.000 0.860 177 V CB 1.385 33.151 31.823 -0.095 0.000 0.991 177 V HN 0.714 nan 8.190 nan 0.000 0.427 178 I N 4.790 125.320 120.570 -0.067 0.000 2.382 178 I HA 0.626 4.796 4.170 -0.000 0.000 0.286 178 I C 0.133 176.300 176.117 0.083 0.000 1.002 178 I CA -0.134 61.191 61.300 0.043 0.000 1.135 178 I CB 2.024 40.097 38.000 0.121 0.000 1.288 178 I HN 0.788 nan 8.210 nan 0.000 0.448 179 T N 1.255 115.883 114.554 0.124 0.000 2.896 179 T HA 0.452 4.802 4.350 -0.000 0.000 0.297 179 T C 0.562 175.346 174.700 0.140 0.000 1.108 179 T CA -0.843 61.313 62.100 0.093 0.000 1.004 179 T CB 2.492 71.392 68.868 0.054 0.000 1.159 179 T HN 0.496 nan 8.240 nan 0.000 0.499 180 R N 1.109 121.626 120.500 0.029 0.000 2.073 180 R HA 0.009 4.349 4.340 -0.000 0.000 0.234 180 R C 2.334 178.685 176.300 0.085 0.000 1.134 180 R CA 2.006 58.077 56.100 -0.050 0.000 0.952 180 R CB -0.541 29.694 30.300 -0.107 0.000 0.850 180 R HN 0.783 nan 8.270 nan 0.000 0.433 181 K N -0.232 120.208 120.400 0.067 0.000 1.987 181 K HA -0.164 4.156 4.320 -0.000 0.000 0.216 181 K C 0.490 177.159 176.600 0.115 0.000 1.051 181 K CA 2.165 58.497 56.287 0.075 0.000 0.942 181 K CB -0.119 32.408 32.500 0.045 0.000 0.722 181 K HN 0.231 nan 8.250 nan 0.000 0.444 182 D N -0.462 120.007 120.400 0.115 0.000 2.395 182 D HA 0.138 4.778 4.640 -0.000 0.000 0.213 182 D C 0.811 177.189 176.300 0.130 0.000 1.110 182 D CA 0.715 54.776 54.000 0.102 0.000 0.835 182 D CB 0.776 41.612 40.800 0.060 0.000 0.965 182 D HN 0.521 nan 8.370 nan 0.000 0.505 183 G N 1.580 110.524 108.800 0.240 0.000 2.601 183 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.261 183 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.261 183 G C -0.403 174.604 174.900 0.177 0.000 1.289 183 G CA -0.386 44.845 45.100 0.218 0.000 0.920 183 G HN 0.321 nan 8.290 nan 0.000 0.571 184 Y N 0.648 120.945 120.300 -0.006 0.000 2.531 184 Y HA 0.496 5.046 4.550 -0.000 0.000 0.347 184 Y C 0.405 176.304 175.900 -0.002 0.000 1.024 184 Y CA -0.265 57.840 58.100 0.009 0.000 1.306 184 Y CB 0.542 38.993 38.460 -0.016 0.000 1.149 184 Y HN 0.489 nan 8.280 nan 0.000 0.527 185 V N 7.172 127.020 119.914 -0.109 0.000 2.409 185 V HA 0.218 4.338 4.120 -0.000 0.000 0.291 185 V C -0.349 175.635 176.094 -0.183 0.000 1.020 185 V CA -1.041 61.227 62.300 -0.053 0.000 0.848 185 V CB 1.511 33.316 31.823 -0.030 0.000 0.990 185 V HN 0.628 nan 8.190 nan 0.000 0.430 186 Q N 4.520 124.287 119.800 -0.054 0.000 2.323 186 Q HA 0.387 4.727 4.340 -0.000 0.000 0.257 186 Q C -0.515 175.458 176.000 -0.046 0.000 1.022 186 Q CA -0.352 55.413 55.803 -0.064 0.000 0.919 186 Q CB 0.872 29.655 28.738 0.075 0.000 1.220 186 Q HN 0.643 nan 8.270 nan 0.000 0.427 187 L N 6.183 127.364 121.223 -0.070 0.000 2.514 187 L HA 0.068 4.408 4.340 -0.000 0.000 0.280 187 L C -1.895 174.958 176.870 -0.029 0.000 1.223 187 L CA -1.375 53.437 54.840 -0.046 0.000 0.864 187 L CB -0.313 41.716 42.059 -0.050 0.000 1.118 187 L HN 0.421 nan 8.230 nan 0.000 0.494 188 P HA 0.121 nan 4.420 nan 0.000 0.274 188 P C 0.542 177.832 177.300 -0.017 0.000 1.231 188 P CA -0.388 62.703 63.100 -0.014 0.000 0.790 188 P CB 0.656 32.349 31.700 -0.010 0.000 0.951 189 T N 0.819 115.364 114.554 -0.015 0.000 2.684 189 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 189 T C 1.211 175.903 174.700 -0.014 0.000 1.036 189 T CA 2.275 64.366 62.100 -0.015 0.000 1.148 189 T CB -1.033 67.827 68.868 -0.013 0.000 0.863 189 T HN 0.691 nan 8.240 nan 0.000 0.436 190 D N 0.857 121.250 120.400 -0.011 0.000 2.182 190 D HA -0.186 4.454 4.640 -0.000 0.000 0.201 190 D C 2.051 178.344 176.300 -0.012 0.000 0.986 190 D CA 1.080 55.074 54.000 -0.010 0.000 0.847 190 D CB -0.411 40.384 40.800 -0.008 0.000 0.942 190 D HN 0.437 nan 8.370 nan 0.000 0.467 191 Q N -0.086 119.706 119.800 -0.014 0.000 2.123 191 Q HA -0.076 4.264 4.340 -0.000 0.000 0.199 191 Q C 2.175 178.164 176.000 -0.018 0.000 0.966 191 Q CA 0.890 56.684 55.803 -0.016 0.000 0.845 191 Q CB -0.034 28.694 28.738 -0.017 0.000 0.907 191 Q HN 0.445 nan 8.270 nan 0.000 0.439 192 I N 0.721 121.279 120.570 -0.020 0.000 2.142 192 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 192 I C 2.158 178.264 176.117 -0.019 0.000 1.078 192 I CA 1.394 62.681 61.300 -0.022 0.000 1.343 192 I CB -0.222 37.764 38.000 -0.024 0.000 1.046 192 I HN 0.256 nan 8.210 nan 0.000 0.405 193 E N 0.220 120.410 120.200 -0.016 0.000 2.097 193 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 193 E C 2.270 178.862 176.600 -0.013 0.000 1.000 193 E CA 1.766 58.158 56.400 -0.014 0.000 0.804 193 E CB -0.154 29.539 29.700 -0.012 0.000 0.740 193 E HN 0.392 nan 8.360 nan 0.000 0.454 194 S N 0.583 116.275 115.700 -0.013 0.000 2.353 194 S HA -0.230 4.240 4.470 -0.000 0.000 0.222 194 S C 1.933 176.525 174.600 -0.014 0.000 1.035 194 S CA 1.458 59.650 58.200 -0.012 0.000 1.025 194 S CB -0.098 63.095 63.200 -0.012 0.000 0.902 194 S HN 0.158 nan 8.310 nan 0.000 0.440 195 R N 0.142 120.632 120.500 -0.016 0.000 2.096 195 R HA 0.071 4.411 4.340 -0.000 0.000 0.235 195 R C 2.362 178.652 176.300 -0.017 0.000 1.127 195 R CA 1.621 57.711 56.100 -0.017 0.000 0.968 195 R CB -0.497 29.791 30.300 -0.020 0.000 0.861 195 R HN 0.485 nan 8.270 nan 0.000 0.440 196 I N 0.296 120.856 120.570 -0.017 0.000 2.163 196 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 196 I C 2.795 178.903 176.117 -0.015 0.000 1.085 196 I CA 1.332 62.622 61.300 -0.016 0.000 1.347 196 I CB -0.245 37.745 38.000 -0.016 0.000 1.044 196 I HN 0.164 nan 8.210 nan 0.000 0.408 197 R N 1.187 121.679 120.500 -0.013 0.000 2.080 197 R HA -0.237 4.103 4.340 -0.000 0.000 0.236 197 R C 2.469 178.762 176.300 -0.012 0.000 1.137 197 R CA 1.758 57.851 56.100 -0.012 0.000 0.943 197 R CB -0.264 30.030 30.300 -0.011 0.000 0.846 197 R HN 0.154 nan 8.270 nan 0.000 0.431 198 K N 0.914 121.307 120.400 -0.012 0.000 2.152 198 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 198 K C 1.860 178.452 176.600 -0.013 0.000 1.048 198 K CA 1.446 57.725 56.287 -0.012 0.000 0.933 198 K CB -0.135 32.357 32.500 -0.013 0.000 0.721 198 K HN 0.294 nan 8.250 nan 0.000 0.447 199 L N -0.217 120.997 121.223 -0.014 0.000 2.492 199 L HA 0.071 4.411 4.340 -0.000 0.000 0.223 199 L C 1.056 177.918 176.870 -0.014 0.000 1.132 199 L CA 0.614 55.445 54.840 -0.015 0.000 0.850 199 L CB -0.009 42.040 42.059 -0.017 0.000 0.966 199 L HN 0.501 nan 8.230 nan 0.000 0.454 200 G N 0.131 108.924 108.800 -0.013 0.000 2.171 200 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.238 200 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.238 200 G C 0.027 174.919 174.900 -0.014 0.000 1.039 200 G CA 0.030 45.123 45.100 -0.012 0.000 0.759 200 G HN 0.202 nan 8.290 nan 0.000 0.501 201 L N -1.260 119.954 121.223 -0.015 0.000 2.902 201 L HA 0.835 5.175 4.340 -0.000 0.000 0.229 201 L C 1.327 178.187 176.870 -0.017 0.000 1.324 201 L CA -1.408 53.422 54.840 -0.017 0.000 1.230 201 L CB 0.656 42.704 42.059 -0.019 0.000 2.134 201 L HN 0.168 nan 8.230 nan 0.000 0.567 202 I N -1.638 118.920 120.570 -0.019 0.000 3.516 202 I HA 0.338 4.508 4.170 -0.000 0.000 0.307 202 I C -0.232 175.874 176.117 -0.017 0.000 1.157 202 I CA -1.127 60.162 61.300 -0.018 0.000 0.983 202 I CB 1.514 39.503 38.000 -0.019 0.000 1.351 202 I HN 0.385 nan 8.210 nan 0.000 0.484 203 L N 0.000 121.214 121.223 -0.015 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.833 54.840 -0.013 0.000 0.813 203 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502