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 1vf5_1_A DATA FIRST_RESID 13 DATA SEQUENCE EIQALADDVT SKYVPPHVNI FYCLGGITLT CFLIQFATGF AMTFYYKPTV DATA SEQUENCE TEAYASVQYI MNEVSFGWLI RSIHRWSASM MVLMMILHVF RVYLTGGFKK DATA SEQUENCE PRELTWISGV ILAVITVSFG VTGYSLPWDQ VGYWAVKIVS GVPEAIPVVG DATA SEQUENCE VLISDLLRGG SSVGQATLTR YYSAHTFVLP WLIAVFMLLH FLMIRKQGIS DATA SEQUENCE GP 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.603 176.600 0.004 0.000 1.382 13 E CA 0.000 56.402 56.400 0.003 0.000 0.976 13 E CB 0.000 29.702 29.700 0.004 0.000 0.812 14 I N 1.032 121.604 120.570 0.004 0.000 4.827 14 I HA 0.098 4.268 4.170 0.000 0.000 0.222 14 I C -0.269 175.851 176.117 0.005 0.000 0.965 14 I CA 0.610 61.913 61.300 0.005 0.000 1.531 14 I CB 0.132 38.134 38.000 0.004 0.000 1.390 14 I HN 0.688 nan 8.210 nan 0.000 0.440 15 Q N 1.258 121.061 119.800 0.005 0.000 2.374 15 Q HA -0.180 4.160 4.340 0.000 0.000 0.363 15 Q C 0.195 176.199 176.000 0.007 0.000 1.274 15 Q CA 0.863 56.669 55.803 0.006 0.000 1.135 15 Q CB -1.293 27.448 28.738 0.005 0.000 1.271 15 Q HN 0.744 nan 8.270 nan 0.000 0.304 16 A N 0.654 123.478 122.820 0.007 0.000 3.061 16 A HA -0.249 4.071 4.320 0.000 0.000 0.244 16 A C 0.777 178.367 177.584 0.010 0.000 1.357 16 A CA 0.787 52.830 52.037 0.009 0.000 0.889 16 A CB -1.877 17.129 19.000 0.009 0.000 1.092 16 A HN 0.719 nan 8.150 nan 0.000 0.694 17 L N -1.098 120.130 121.223 0.009 0.000 2.376 17 L HA 0.110 4.450 4.340 0.000 0.000 0.219 17 L C 2.510 179.386 176.870 0.010 0.000 1.133 17 L CA 1.658 56.504 54.840 0.009 0.000 0.816 17 L CB -0.382 41.681 42.059 0.007 0.000 0.933 17 L HN 0.875 nan 8.230 nan 0.000 0.449 18 A N -0.203 122.623 122.820 0.010 0.000 2.093 18 A HA -0.305 4.015 4.320 0.000 0.000 0.222 18 A C 1.612 179.204 177.584 0.013 0.000 1.162 18 A CA 2.467 54.510 52.037 0.009 0.000 0.655 18 A CB -0.491 18.514 19.000 0.009 0.000 0.805 18 A HN 0.570 nan 8.150 nan 0.000 0.461 19 D N -1.349 119.063 120.400 0.020 0.000 2.431 19 D HA 0.093 4.733 4.640 0.000 0.000 0.235 19 D C 1.220 177.545 176.300 0.042 0.000 0.980 19 D CA 0.624 54.644 54.000 0.033 0.000 0.912 19 D CB -0.183 40.641 40.800 0.040 0.000 1.056 19 D HN 0.341 nan 8.370 nan 0.000 0.494 20 D N 0.527 120.947 120.400 0.034 0.000 2.973 20 D HA -0.246 4.394 4.640 0.000 0.000 0.203 20 D C 1.854 178.181 176.300 0.045 0.000 1.096 20 D CA 1.528 55.550 54.000 0.036 0.000 0.876 20 D CB -0.732 40.081 40.800 0.022 0.000 0.979 20 D HN 0.071 nan 8.370 nan 0.000 0.495 21 V N 0.646 120.577 119.914 0.028 0.000 2.909 21 V HA -0.204 3.916 4.120 0.000 0.000 0.265 21 V C 1.240 177.347 176.094 0.020 0.000 1.128 21 V CA 1.806 64.115 62.300 0.016 0.000 1.149 21 V CB -1.702 30.118 31.823 -0.005 0.000 0.725 21 V HN 0.424 nan 8.190 nan 0.000 0.511 22 T N -1.943 112.651 114.554 0.065 0.000 3.842 22 T HA 0.325 4.675 4.350 0.000 0.000 0.267 22 T C 0.712 175.638 174.700 0.376 0.000 1.173 22 T CA 0.362 62.552 62.100 0.151 0.000 1.142 22 T CB 0.556 69.577 68.868 0.254 0.000 1.191 22 T HN 0.329 nan 8.240 nan 0.000 0.895 23 S N 1.965 117.820 115.700 0.258 0.000 3.316 23 S HA 0.166 4.636 4.470 0.000 0.000 0.174 23 S C 1.104 175.905 174.600 0.335 0.000 0.734 23 S CA -0.801 57.561 58.200 0.270 0.000 0.861 23 S CB 0.085 63.352 63.200 0.112 0.000 1.009 23 S HN 0.684 nan 8.310 nan 0.000 0.728 24 K N 2.850 123.351 120.400 0.169 0.000 3.319 24 K HA 0.061 4.381 4.320 0.000 0.000 0.296 24 K C 0.049 176.744 176.600 0.158 0.000 0.916 24 K CA 0.118 56.481 56.287 0.126 0.000 1.103 24 K CB -1.233 31.300 32.500 0.056 0.000 1.142 24 K HN 0.332 nan 8.250 nan 0.000 0.416 25 Y N 1.469 121.764 120.300 -0.007 0.000 1.603 25 Y HA -0.383 4.167 4.550 0.000 0.000 0.158 25 Y C 1.561 177.460 175.900 -0.001 0.000 0.905 25 Y CA 1.722 59.820 58.100 -0.004 0.000 0.786 25 Y CB -0.822 37.636 38.460 -0.003 0.000 0.711 25 Y HN 0.335 nan 8.280 nan 0.000 0.640 26 V N -4.457 115.567 119.914 0.184 0.000 3.120 26 V HA 0.536 4.656 4.120 0.000 0.000 0.303 26 V C -2.223 173.914 176.094 0.072 0.000 1.238 26 V CA -2.310 60.046 62.300 0.093 0.000 1.008 26 V CB 0.617 32.488 31.823 0.080 0.000 1.064 26 V HN 0.162 nan 8.190 nan 0.000 0.434 27 P HA 0.463 nan 4.420 nan 0.000 0.278 27 P C -2.503 174.821 177.300 0.040 0.000 1.268 27 P CA -0.176 62.945 63.100 0.035 0.000 0.813 27 P CB -0.289 31.428 31.700 0.028 0.000 1.180 28 P HA 0.242 nan 4.420 nan 0.000 0.319 28 P C -0.340 176.961 177.300 0.001 0.000 1.486 28 P CA -0.504 62.598 63.100 0.004 0.000 1.201 28 P CB 2.034 33.705 31.700 -0.049 0.000 1.579 29 H N 1.486 120.526 119.070 -0.049 0.000 2.344 29 H HA 0.168 4.724 4.556 0.000 0.000 0.307 29 H C 0.112 175.387 175.328 -0.088 0.000 1.057 29 H CA 0.760 56.777 56.048 -0.053 0.000 1.373 29 H CB 0.167 29.910 29.762 -0.031 0.000 1.421 29 H HN 0.206 nan 8.280 nan 0.000 0.532 30 V N 0.004 119.284 119.914 -1.056 0.000 2.697 30 V HA 0.508 4.628 4.120 0.000 0.000 0.300 30 V C -1.647 173.844 176.094 -1.005 0.000 1.115 30 V CA -0.866 60.997 62.300 -0.729 0.000 0.912 30 V CB 2.008 33.578 31.823 -0.422 0.000 1.024 30 V HN 0.363 nan 8.190 nan 0.000 0.431 31 N N 2.908 121.186 118.700 -0.703 0.000 3.005 31 N HA 0.791 5.531 4.740 0.000 0.000 0.242 31 N C 0.748 176.150 175.510 -0.179 0.000 1.583 31 N CA 0.219 52.747 53.050 -0.870 0.000 0.978 31 N CB 0.146 38.342 38.487 -0.485 0.000 2.453 31 N HN 0.819 nan 8.380 nan 0.000 0.377 32 I N -1.214 119.371 120.570 0.025 0.000 4.653 32 I HA -0.387 3.783 4.170 0.000 0.000 0.046 32 I C 0.599 176.824 176.117 0.181 0.000 0.625 32 I CA 1.294 62.657 61.300 0.104 0.000 0.818 32 I CB -0.801 37.234 38.000 0.059 0.000 0.750 32 I HN 0.185 nan 8.210 nan 0.000 0.157 33 F N 0.600 120.754 119.950 0.341 0.000 2.771 33 F HA -0.010 4.517 4.527 0.000 0.000 0.299 33 F C 1.701 177.662 175.800 0.267 0.000 1.177 33 F CA 0.843 58.999 58.000 0.260 0.000 1.450 33 F CB -0.235 38.894 39.000 0.215 0.000 1.114 33 F HN 0.197 nan 8.300 nan 0.000 0.587 34 Y N -2.417 118.019 120.300 0.226 0.000 2.477 34 Y HA -0.039 4.511 4.550 0.000 0.000 0.303 34 Y C 1.684 177.647 175.900 0.105 0.000 1.202 34 Y CA -0.387 57.820 58.100 0.177 0.000 1.282 34 Y CB -0.429 38.103 38.460 0.121 0.000 1.071 34 Y HN 0.111 nan 8.280 nan 0.000 0.510 35 C N -0.999 118.419 119.300 0.197 0.000 2.780 35 C HA 0.040 4.500 4.460 0.000 0.000 0.267 35 C C 2.317 177.329 174.990 0.037 0.000 1.266 35 C CA -0.353 58.712 59.018 0.078 0.000 1.709 35 C CB -0.846 26.909 27.740 0.024 0.000 1.975 35 C HN 0.504 nan 8.230 nan 0.000 0.582 36 L N 2.025 123.295 121.223 0.077 0.000 2.043 36 L HA -0.095 4.245 4.340 0.000 0.000 0.212 36 L C 2.616 179.403 176.870 -0.137 0.000 1.075 36 L CA 2.371 57.235 54.840 0.041 0.000 0.752 36 L CB -1.699 40.478 42.059 0.198 0.000 0.891 36 L HN 0.434 nan 8.230 nan 0.000 0.432 37 G N -1.029 107.585 108.800 -0.310 0.000 2.491 37 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 37 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 37 G C 1.626 176.426 174.900 -0.166 0.000 1.180 37 G CA 0.865 45.666 45.100 -0.498 0.000 0.774 37 G HN 0.530 nan 8.290 nan 0.000 0.562 38 G N 0.516 109.261 108.800 -0.092 0.000 2.422 38 G HA2 -0.072 3.888 3.960 0.000 0.000 0.218 38 G HA3 -0.072 3.888 3.960 0.000 0.000 0.218 38 G C 1.649 176.526 174.900 -0.037 0.000 1.140 38 G CA 0.732 45.794 45.100 -0.064 0.000 0.775 38 G HN 0.316 nan 8.290 nan 0.000 0.545 39 I N 1.753 122.301 120.570 -0.037 0.000 2.090 39 I HA -0.152 4.018 4.170 0.000 0.000 0.236 39 I C 2.955 179.068 176.117 -0.007 0.000 1.064 39 I CA 1.736 63.024 61.300 -0.020 0.000 1.324 39 I CB -1.662 36.329 38.000 -0.015 0.000 1.044 39 I HN 0.114 nan 8.210 nan 0.000 0.399 40 T N 2.106 116.648 114.554 -0.020 0.000 2.685 40 T HA -0.230 4.120 4.350 0.000 0.000 0.268 40 T C 1.941 176.668 174.700 0.044 0.000 1.034 40 T CA 1.802 63.900 62.100 -0.003 0.000 1.149 40 T CB -0.657 68.189 68.868 -0.038 0.000 0.860 40 T HN 0.254 nan 8.240 nan 0.000 0.449 41 L N 1.164 122.421 121.223 0.056 0.000 2.017 41 L HA -0.091 4.249 4.340 0.000 0.000 0.208 41 L C 2.443 179.400 176.870 0.145 0.000 1.073 41 L CA 1.983 56.906 54.840 0.138 0.000 0.745 41 L CB -1.437 40.706 42.059 0.139 0.000 0.894 41 L HN 0.166 nan 8.230 nan 0.000 0.432 42 T N -0.904 113.685 114.554 0.058 0.000 2.684 42 T HA -0.246 4.104 4.350 0.000 0.000 0.267 42 T C 1.974 176.686 174.700 0.019 0.000 1.036 42 T CA 1.866 63.979 62.100 0.022 0.000 1.148 42 T CB -0.888 67.975 68.868 -0.008 0.000 0.863 42 T HN 0.535 nan 8.240 nan 0.000 0.436 43 C N 0.819 120.137 119.300 0.029 0.000 2.411 43 C HA -0.039 4.421 4.460 0.000 0.000 0.279 43 C C 2.304 177.298 174.990 0.005 0.000 1.288 43 C CA 0.068 59.093 59.018 0.011 0.000 1.764 43 C CB -1.522 26.230 27.740 0.019 0.000 1.974 43 C HN 0.591 nan 8.230 nan 0.000 0.498 44 F N 1.286 121.193 119.950 -0.073 0.000 2.098 44 F HA 0.004 4.531 4.527 0.000 0.000 0.294 44 F C 2.090 177.860 175.800 -0.049 0.000 1.107 44 F CA 1.360 59.302 58.000 -0.097 0.000 1.234 44 F CB -0.656 38.295 39.000 -0.082 0.000 1.002 44 F HN 0.072 nan 8.300 nan 0.000 0.472 45 L N 0.199 121.319 121.223 -0.172 0.000 2.081 45 L HA -0.273 4.067 4.340 0.000 0.000 0.212 45 L C 2.490 179.234 176.870 -0.210 0.000 1.080 45 L CA 1.443 56.132 54.840 -0.252 0.000 0.754 45 L CB -0.737 41.268 42.059 -0.090 0.000 0.893 45 L HN 0.238 nan 8.230 nan 0.000 0.433 46 I N -0.914 119.569 120.570 -0.145 0.000 2.394 46 I HA -0.274 3.896 4.170 0.000 0.000 0.251 46 I C 2.541 178.602 176.117 -0.095 0.000 1.136 46 I CA 0.927 62.173 61.300 -0.090 0.000 1.425 46 I CB -0.099 37.865 38.000 -0.061 0.000 1.079 46 I HN 0.287 nan 8.210 nan 0.000 0.425 47 Q N 0.212 119.883 119.800 -0.214 0.000 2.123 47 Q HA -0.152 4.188 4.340 0.000 0.000 0.199 47 Q C 1.990 177.920 176.000 -0.117 0.000 0.966 47 Q CA 1.560 57.229 55.803 -0.224 0.000 0.845 47 Q CB -0.357 28.131 28.738 -0.417 0.000 0.907 47 Q HN 0.482 nan 8.270 nan 0.000 0.439 48 F N 0.065 119.701 119.950 -0.524 0.000 2.134 48 F HA -0.208 4.319 4.527 0.000 0.000 0.299 48 F C 1.811 177.545 175.800 -0.109 0.000 1.097 48 F CA 1.372 59.129 58.000 -0.405 0.000 1.264 48 F CB -0.217 38.418 39.000 -0.608 0.000 1.001 48 F HN 0.115 nan 8.300 nan 0.000 0.479 49 A N 0.087 123.041 122.820 0.224 0.000 1.832 49 A HA -0.190 4.130 4.320 0.000 0.000 0.214 49 A C 2.246 179.895 177.584 0.109 0.000 1.200 49 A CA 2.506 54.677 52.037 0.223 0.000 0.610 49 A CB -1.662 17.410 19.000 0.120 0.000 0.842 49 A HN 0.492 nan 8.150 nan 0.000 0.444 50 T N -2.345 112.247 114.554 0.063 0.000 2.803 50 T HA 0.003 4.353 4.350 0.000 0.000 0.269 50 T C 1.829 176.484 174.700 -0.076 0.000 1.052 50 T CA 1.738 63.850 62.100 0.019 0.000 1.136 50 T CB -0.902 68.034 68.868 0.112 0.000 0.864 50 T HN 0.471 nan 8.240 nan 0.000 0.467 51 G N 0.849 109.646 108.800 -0.006 0.000 2.434 51 G HA2 -0.075 3.885 3.960 0.000 0.000 0.214 51 G HA3 -0.075 3.885 3.960 0.000 0.000 0.214 51 G C 1.212 176.060 174.900 -0.088 0.000 1.202 51 G CA 0.725 45.713 45.100 -0.187 0.000 0.788 51 G HN 0.478 nan 8.290 nan 0.000 0.539 52 F N 2.895 122.719 119.950 -0.209 0.000 2.063 52 F HA -0.113 4.414 4.527 0.000 0.000 0.298 52 F C 2.730 178.488 175.800 -0.070 0.000 1.109 52 F CA 1.521 59.414 58.000 -0.177 0.000 1.212 52 F CB -0.871 37.957 39.000 -0.286 0.000 0.973 52 F HN 0.251 nan 8.300 nan 0.000 0.480 53 A N 0.786 123.221 122.820 -0.642 0.000 2.009 53 A HA -0.273 4.047 4.320 0.000 0.000 0.222 53 A C 2.314 179.742 177.584 -0.259 0.000 1.175 53 A CA 2.315 53.950 52.037 -0.669 0.000 0.651 53 A CB -0.964 17.822 19.000 -0.356 0.000 0.815 53 A HN 0.616 nan 8.150 nan 0.000 0.459 54 M N -0.310 119.219 119.600 -0.118 0.000 2.558 54 M HA -0.050 4.430 4.480 0.000 0.000 0.255 54 M C 1.891 178.340 176.300 0.249 0.000 1.113 54 M CA 1.402 56.743 55.300 0.068 0.000 1.097 54 M CB -0.447 32.120 32.600 -0.054 0.000 1.426 54 M HN 0.658 nan 8.290 nan 0.000 0.488 55 T N -2.358 112.346 114.554 0.251 0.000 3.118 55 T HA -0.010 4.340 4.350 0.000 0.000 0.260 55 T C 1.129 176.059 174.700 0.383 0.000 1.139 55 T CA 0.528 62.873 62.100 0.407 0.000 1.085 55 T CB -0.382 68.759 68.868 0.455 0.000 0.934 55 T HN 0.145 nan 8.240 nan 0.000 0.518 56 F N 0.290 120.243 119.950 0.005 0.000 2.743 56 F HA 0.368 4.895 4.527 0.000 0.000 0.297 56 F C 0.838 176.444 175.800 -0.324 0.000 1.131 56 F CA -0.893 57.005 58.000 -0.170 0.000 1.426 56 F CB 0.040 38.886 39.000 -0.256 0.000 1.116 56 F HN 0.224 nan 8.300 nan 0.000 0.583 57 Y N -3.697 116.727 120.300 0.206 0.000 2.610 57 Y HA 0.181 4.732 4.550 0.000 0.000 0.254 57 Y C -0.105 175.871 175.900 0.127 0.000 1.110 57 Y CA -1.090 57.107 58.100 0.162 0.000 1.238 57 Y CB -0.343 38.269 38.460 0.253 0.000 1.322 57 Y HN -0.170 nan 8.280 nan 0.000 0.547 58 Y N 3.003 123.397 120.300 0.157 0.000 2.308 58 Y HA 0.483 5.034 4.550 0.000 0.000 0.329 58 Y C -0.420 175.426 175.900 -0.090 0.000 1.111 58 Y CA -1.194 56.933 58.100 0.045 0.000 1.179 58 Y CB 0.677 39.178 38.460 0.069 0.000 1.201 58 Y HN -0.115 nan 8.280 nan 0.000 0.483 59 K N 8.140 127.845 120.400 -1.158 0.000 2.449 59 K HA 0.274 4.594 4.320 0.000 0.000 0.257 59 K C -2.734 173.148 176.600 -1.197 0.000 0.989 59 K CA -1.958 53.785 56.287 -0.906 0.000 0.916 59 K CB 1.467 33.657 32.500 -0.517 0.000 1.136 59 K HN 0.441 nan 8.250 nan 0.000 0.439 60 P HA 0.008 nan 4.420 nan 0.000 0.241 60 P C -0.998 176.060 177.300 -0.402 0.000 1.760 60 P CA 0.015 62.742 63.100 -0.622 0.000 1.081 60 P CB 0.068 31.371 31.700 -0.662 0.000 1.975 61 T N 0.604 114.890 114.554 -0.446 0.000 3.295 61 T HA 0.119 4.469 4.350 0.000 0.000 0.331 61 T C 1.361 175.736 174.700 -0.541 0.000 1.142 61 T CA -0.479 61.377 62.100 -0.407 0.000 1.078 61 T CB 1.739 70.412 68.868 -0.325 0.000 1.150 61 T HN -0.057 nan 8.240 nan 0.000 0.465 62 V N 1.933 121.408 119.914 -0.732 0.000 2.277 62 V HA -0.247 3.873 4.120 0.000 0.000 0.255 62 V C 2.227 177.940 176.094 -0.636 0.000 1.074 62 V CA 2.501 64.093 62.300 -1.180 0.000 1.058 62 V CB -2.059 29.158 31.823 -1.010 0.000 0.656 62 V HN 0.964 nan 8.190 nan 0.000 0.449 63 T N 0.455 114.786 114.554 -0.372 0.000 2.701 63 T HA -0.134 4.216 4.350 0.000 0.000 0.263 63 T C 1.723 176.333 174.700 -0.150 0.000 1.040 63 T CA 1.939 63.918 62.100 -0.201 0.000 1.147 63 T CB -0.356 68.415 68.868 -0.163 0.000 0.865 63 T HN 0.589 nan 8.240 nan 0.000 0.426 64 E N 0.724 120.804 120.200 -0.200 0.000 2.472 64 E HA 0.453 4.804 4.350 0.000 0.000 0.196 64 E C 2.105 178.596 176.600 -0.181 0.000 1.033 64 E CA 0.335 56.631 56.400 -0.173 0.000 0.886 64 E CB -0.290 29.283 29.700 -0.212 0.000 0.944 64 E HN 0.457 nan 8.360 nan 0.000 0.492 65 A N 0.604 123.292 122.820 -0.220 0.000 1.849 65 A HA -0.282 4.038 4.320 0.000 0.000 0.217 65 A C 2.055 179.719 177.584 0.134 0.000 1.202 65 A CA 1.776 53.730 52.037 -0.137 0.000 0.629 65 A CB -1.075 17.871 19.000 -0.091 0.000 0.834 65 A HN 0.438 nan 8.150 nan 0.000 0.447 66 Y N 0.562 120.924 120.300 0.103 0.000 2.165 66 Y HA -0.155 4.395 4.550 0.000 0.000 0.286 66 Y C 2.703 178.667 175.900 0.106 0.000 1.155 66 Y CA 1.573 59.763 58.100 0.150 0.000 1.164 66 Y CB -0.555 38.002 38.460 0.161 0.000 0.978 66 Y HN 0.328 nan 8.280 nan 0.000 0.513 67 A N -0.312 122.586 122.820 0.130 0.000 1.877 67 A HA -0.211 4.109 4.320 0.000 0.000 0.216 67 A C 2.469 180.069 177.584 0.027 0.000 1.186 67 A CA 2.306 54.373 52.037 0.049 0.000 0.620 67 A CB -1.437 17.603 19.000 0.065 0.000 0.822 67 A HN 0.612 nan 8.150 nan 0.000 0.443 68 S N -0.202 115.507 115.700 0.016 0.000 2.383 68 S HA -0.155 4.315 4.470 0.000 0.000 0.229 68 S C 1.743 176.445 174.600 0.170 0.000 1.030 68 S CA 1.548 59.794 58.200 0.076 0.000 1.002 68 S CB -1.062 62.118 63.200 -0.033 0.000 0.829 68 S HN 0.262 nan 8.310 nan 0.000 0.467 69 V N 2.393 122.370 119.914 0.105 0.000 2.343 69 V HA -0.219 3.901 4.120 0.000 0.000 0.247 69 V C 2.913 179.003 176.094 -0.008 0.000 1.051 69 V CA 2.233 64.571 62.300 0.063 0.000 1.036 69 V CB -0.973 30.846 31.823 -0.006 0.000 0.654 69 V HN 0.583 nan 8.190 nan 0.000 0.451 70 Q N -1.413 118.338 119.800 -0.082 0.000 2.119 70 Q HA -0.225 4.115 4.340 0.000 0.000 0.201 70 Q C 2.178 178.184 176.000 0.011 0.000 0.972 70 Q CA 1.901 57.663 55.803 -0.069 0.000 0.847 70 Q CB -0.319 28.358 28.738 -0.102 0.000 0.903 70 Q HN 0.770 nan 8.270 nan 0.000 0.433 71 Y N 1.321 121.598 120.300 -0.038 0.000 2.165 71 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 71 Y C 1.802 177.682 175.900 -0.033 0.000 1.155 71 Y CA 1.355 59.447 58.100 -0.013 0.000 1.164 71 Y CB -0.094 38.378 38.460 0.021 0.000 0.978 71 Y HN 0.017 nan 8.280 nan 0.000 0.513 72 I N -0.998 119.555 120.570 -0.027 0.000 2.252 72 I HA -0.332 3.838 4.170 0.000 0.000 0.245 72 I C 2.233 178.266 176.117 -0.140 0.000 1.102 72 I CA 0.878 62.089 61.300 -0.150 0.000 1.385 72 I CB -0.350 37.633 38.000 -0.029 0.000 1.064 72 I HN 0.245 nan 8.210 nan 0.000 0.414 73 M N 0.823 120.394 119.600 -0.049 0.000 2.084 73 M HA -0.139 4.341 4.480 0.000 0.000 0.259 73 M C 0.763 177.068 176.300 0.008 0.000 1.072 73 M CA 1.688 57.008 55.300 0.034 0.000 1.107 73 M CB -1.288 31.330 32.600 0.030 0.000 1.299 73 M HN 0.339 nan 8.290 nan 0.000 0.413 74 N N 0.486 119.139 118.700 -0.078 0.000 3.044 74 N HA 0.303 5.043 4.740 0.000 0.000 0.254 74 N C -0.251 175.138 175.510 -0.202 0.000 1.253 74 N CA 0.072 53.055 53.050 -0.111 0.000 0.944 74 N CB 1.896 40.334 38.487 -0.081 0.000 1.217 74 N HN 0.174 nan 8.380 nan 0.000 0.498 75 E N -0.336 119.689 120.200 -0.292 0.000 1.374 75 E HA 0.037 4.387 4.350 0.000 0.000 0.215 75 E C -0.847 175.506 176.600 -0.411 0.000 1.048 75 E CA 0.334 56.489 56.400 -0.409 0.000 1.129 75 E CB 0.250 29.471 29.700 -0.799 0.000 4.608 75 E HN 0.209 nan 8.360 nan 0.000 0.729 76 V N 1.991 121.615 119.914 -0.483 0.000 2.607 76 V HA 0.412 4.532 4.120 0.000 0.000 0.289 76 V C 0.284 176.238 176.094 -0.234 0.000 1.053 76 V CA -0.454 61.598 62.300 -0.413 0.000 0.996 76 V CB 1.721 33.138 31.823 -0.676 0.000 0.995 76 V HN 0.167 nan 8.190 nan 0.000 0.476 77 S N 4.614 120.222 115.700 -0.153 0.000 2.519 77 S HA 0.316 4.786 4.470 0.000 0.000 0.320 77 S C 0.225 174.814 174.600 -0.018 0.000 1.179 77 S CA 0.011 58.123 58.200 -0.147 0.000 1.173 77 S CB -1.024 62.193 63.200 0.027 0.000 1.224 77 S HN 0.738 nan 8.310 nan 0.000 0.542 78 F N -0.415 119.505 119.950 -0.050 0.000 2.439 78 F HA -0.252 4.275 4.527 0.000 0.000 0.353 78 F C 1.791 177.237 175.800 -0.591 0.000 0.600 78 F CA 0.309 58.077 58.000 -0.386 0.000 1.636 78 F CB -1.960 36.837 39.000 -0.339 0.000 2.155 78 F HN 0.620 nan 8.300 nan 0.000 0.283 79 G N 1.431 110.102 108.800 -0.215 0.000 2.513 79 G HA2 -0.327 3.633 3.960 0.000 0.000 0.219 79 G HA3 -0.327 3.633 3.960 0.000 0.000 0.219 79 G C 1.348 176.126 174.900 -0.203 0.000 1.160 79 G CA 1.287 46.253 45.100 -0.224 0.000 0.767 79 G HN 0.737 nan 8.290 nan 0.000 0.571 80 W N 0.309 121.572 121.300 -0.061 0.000 2.331 80 W HA -0.047 4.613 4.660 0.000 0.000 0.291 80 W C 1.635 178.179 176.519 0.040 0.000 1.214 80 W CA 0.900 58.234 57.345 -0.019 0.000 1.228 80 W CB -1.111 28.329 29.460 -0.033 0.000 1.135 80 W HN 0.197 nan 8.180 nan 0.000 0.537 81 L N 0.988 121.466 121.223 -1.243 0.000 2.127 81 L HA -0.052 4.288 4.340 0.000 0.000 0.203 81 L C 2.306 178.920 176.870 -0.427 0.000 1.080 81 L CA 1.393 55.570 54.840 -1.107 0.000 0.768 81 L CB -1.022 40.078 42.059 -1.599 0.000 0.924 81 L HN -0.176 nan 8.230 nan 0.000 0.444 82 I N 0.600 120.961 120.570 -0.349 0.000 2.226 82 I HA -0.242 3.928 4.170 0.000 0.000 0.245 82 I C 2.868 178.936 176.117 -0.081 0.000 1.100 82 I CA 1.292 62.482 61.300 -0.184 0.000 1.374 82 I CB -0.715 37.179 38.000 -0.176 0.000 1.057 82 I HN 0.258 nan 8.210 nan 0.000 0.413 83 R N -0.087 120.367 120.500 -0.077 0.000 2.066 83 R HA -0.116 4.224 4.340 0.000 0.000 0.232 83 R C 2.448 178.802 176.300 0.090 0.000 1.131 83 R CA 1.619 57.722 56.100 0.006 0.000 0.955 83 R CB -0.143 30.159 30.300 0.004 0.000 0.851 83 R HN 0.247 nan 8.270 nan 0.000 0.432 84 S N 0.735 116.495 115.700 0.100 0.000 2.370 84 S HA -0.155 4.315 4.470 0.000 0.000 0.226 84 S C 1.870 176.653 174.600 0.304 0.000 1.033 84 S CA 1.436 59.771 58.200 0.224 0.000 1.011 84 S CB -0.220 63.153 63.200 0.288 0.000 0.852 84 S HN 0.294 nan 8.310 nan 0.000 0.457 85 I N 0.480 121.156 120.570 0.177 0.000 2.142 85 I HA -0.230 3.940 4.170 0.000 0.000 0.240 85 I C 2.435 178.662 176.117 0.182 0.000 1.078 85 I CA 1.688 63.090 61.300 0.171 0.000 1.343 85 I CB -0.504 37.523 38.000 0.046 0.000 1.046 85 I HN 0.313 nan 8.210 nan 0.000 0.405 86 H N 0.995 120.092 119.070 0.045 0.000 2.353 86 H HA -0.237 4.319 4.556 0.000 0.000 0.298 86 H C 2.386 177.736 175.328 0.037 0.000 1.103 86 H CA 2.073 58.134 56.048 0.022 0.000 1.293 86 H CB -0.059 29.701 29.762 -0.004 0.000 1.372 86 H HN 0.097 nan 8.280 nan 0.000 0.501 87 R N -0.916 119.654 120.500 0.117 0.000 2.092 87 R HA -0.154 4.186 4.340 0.000 0.000 0.231 87 R C 1.818 178.043 176.300 -0.125 0.000 1.119 87 R CA 1.746 57.827 56.100 -0.032 0.000 0.970 87 R CB -0.332 29.906 30.300 -0.103 0.000 0.864 87 R HN 0.410 nan 8.270 nan 0.000 0.440 88 W N -0.254 121.055 121.300 0.016 0.000 2.452 88 W HA 0.001 4.661 4.660 0.000 0.000 0.313 88 W C 2.775 179.279 176.519 -0.025 0.000 1.176 88 W CA 1.176 58.525 57.345 0.007 0.000 1.350 88 W CB -0.785 28.683 29.460 0.013 0.000 1.148 88 W HN 0.037 nan 8.180 nan 0.000 0.498 89 S N 0.269 116.094 115.700 0.208 0.000 2.407 89 S HA -0.268 4.202 4.470 0.000 0.000 0.235 89 S C 1.849 176.443 174.600 -0.010 0.000 1.036 89 S CA 1.722 59.962 58.200 0.066 0.000 1.013 89 S CB -0.597 62.599 63.200 -0.005 0.000 0.820 89 S HN 0.191 nan 8.310 nan 0.000 0.476 90 A N 0.700 123.477 122.820 -0.072 0.000 1.835 90 A HA -0.029 4.291 4.320 0.000 0.000 0.215 90 A C 2.409 179.979 177.584 -0.023 0.000 1.199 90 A CA 2.047 54.026 52.037 -0.098 0.000 0.615 90 A CB -1.345 17.582 19.000 -0.122 0.000 0.838 90 A HN 0.562 nan 8.150 nan 0.000 0.444 91 S N -0.540 115.155 115.700 -0.007 0.000 2.440 91 S HA -0.126 4.344 4.470 0.000 0.000 0.238 91 S C 1.862 176.493 174.600 0.053 0.000 1.010 91 S CA 1.481 59.688 58.200 0.010 0.000 0.972 91 S CB -0.281 62.903 63.200 -0.026 0.000 0.774 91 S HN 0.426 nan 8.310 nan 0.000 0.501 92 M N 0.353 120.001 119.600 0.080 0.000 2.287 92 M HA 0.186 4.666 4.480 0.000 0.000 0.266 92 M C 2.079 178.399 176.300 0.034 0.000 1.079 92 M CA 1.021 56.367 55.300 0.078 0.000 1.146 92 M CB -1.247 31.412 32.600 0.098 0.000 1.374 92 M HN 0.396 nan 8.290 nan 0.000 0.435 93 M N 0.046 119.656 119.600 0.017 0.000 2.080 93 M HA -0.176 4.304 4.480 0.000 0.000 0.260 93 M C 1.861 178.157 176.300 -0.007 0.000 1.068 93 M CA 1.676 56.980 55.300 0.007 0.000 1.109 93 M CB -0.051 32.553 32.600 0.006 0.000 1.342 93 M HN 0.030 nan 8.290 nan 0.000 0.405 94 V N 0.857 120.766 119.914 -0.010 0.000 2.261 94 V HA -0.303 3.817 4.120 0.000 0.000 0.246 94 V C 2.473 178.545 176.094 -0.037 0.000 1.047 94 V CA 1.929 64.213 62.300 -0.026 0.000 1.015 94 V CB -0.990 30.820 31.823 -0.022 0.000 0.642 94 V HN 0.604 nan 8.190 nan 0.000 0.446 95 L N -0.645 120.569 121.223 -0.015 0.000 2.013 95 L HA -0.239 4.101 4.340 0.000 0.000 0.212 95 L C 2.537 179.384 176.870 -0.040 0.000 1.073 95 L CA 2.104 56.933 54.840 -0.018 0.000 0.753 95 L CB -0.326 41.749 42.059 0.027 0.000 0.890 95 L HN 0.310 nan 8.230 nan 0.000 0.432 96 M N -1.159 118.433 119.600 -0.014 0.000 2.175 96 M HA -0.258 4.222 4.480 0.000 0.000 0.264 96 M C 2.165 178.457 176.300 -0.014 0.000 1.063 96 M CA 1.622 56.919 55.300 -0.006 0.000 1.119 96 M CB -0.965 31.638 32.600 0.006 0.000 1.377 96 M HN 0.409 nan 8.290 nan 0.000 0.415 97 M N -0.135 119.447 119.600 -0.030 0.000 2.175 97 M HA -0.175 4.305 4.480 0.000 0.000 0.264 97 M C 1.941 178.188 176.300 -0.089 0.000 1.063 97 M CA 1.482 56.770 55.300 -0.019 0.000 1.119 97 M CB -0.056 32.514 32.600 -0.049 0.000 1.377 97 M HN 0.122 nan 8.290 nan 0.000 0.415 98 I N 0.443 120.896 120.570 -0.194 0.000 2.179 98 I HA -0.333 3.837 4.170 0.000 0.000 0.242 98 I C 2.181 177.857 176.117 -0.734 0.000 1.088 98 I CA 1.162 62.211 61.300 -0.419 0.000 1.357 98 I CB -0.413 37.344 38.000 -0.404 0.000 1.051 98 I HN 0.350 nan 8.210 nan 0.000 0.409 99 L N -0.169 120.763 121.223 -0.486 0.000 2.079 99 L HA -0.268 4.072 4.340 0.000 0.000 0.210 99 L C 2.709 179.562 176.870 -0.030 0.000 1.081 99 L CA 1.518 56.175 54.840 -0.305 0.000 0.752 99 L CB -1.141 40.924 42.059 0.011 0.000 0.896 99 L HN 0.380 nan 8.230 nan 0.000 0.433 100 H N 0.081 119.099 119.070 -0.087 0.000 2.389 100 H HA -0.102 4.454 4.556 0.000 0.000 0.299 100 H C 2.056 177.411 175.328 0.043 0.000 1.081 100 H CA 1.409 57.465 56.048 0.013 0.000 1.345 100 H CB -0.081 29.688 29.762 0.011 0.000 1.393 100 H HN -0.011 nan 8.280 nan 0.000 0.520 101 V N 0.339 120.177 119.914 -0.125 0.000 2.343 101 V HA -0.233 3.887 4.120 0.000 0.000 0.247 101 V C 2.263 178.476 176.094 0.199 0.000 1.051 101 V CA 1.873 64.130 62.300 -0.073 0.000 1.036 101 V CB -0.824 30.939 31.823 -0.100 0.000 0.654 101 V HN 0.408 nan 8.190 nan 0.000 0.451 102 F N -0.477 119.516 119.950 0.072 0.000 2.010 102 F HA -0.220 4.307 4.527 0.000 0.000 0.296 102 F C 2.838 178.694 175.800 0.093 0.000 1.146 102 F CA 1.382 59.444 58.000 0.104 0.000 1.181 102 F CB -0.482 38.569 39.000 0.085 0.000 0.965 102 F HN 0.036 nan 8.300 nan 0.000 0.480 103 R N 1.515 122.184 120.500 0.283 0.000 2.222 103 R HA -0.242 4.098 4.340 0.000 0.000 0.235 103 R C 2.081 178.395 176.300 0.025 0.000 1.112 103 R CA 2.175 58.333 56.100 0.096 0.000 0.897 103 R CB -1.281 29.080 30.300 0.101 0.000 0.882 103 R HN 0.182 nan 8.270 nan 0.000 0.429 104 V N 0.528 120.435 119.914 -0.011 0.000 2.220 104 V HA -0.326 3.794 4.120 0.000 0.000 0.250 104 V C 2.210 178.439 176.094 0.226 0.000 1.056 104 V CA 2.369 64.704 62.300 0.058 0.000 1.016 104 V CB -0.910 30.931 31.823 0.030 0.000 0.639 104 V HN 0.446 nan 8.190 nan 0.000 0.446 105 Y N 0.728 121.179 120.300 0.251 0.000 2.006 105 Y HA -0.283 4.267 4.550 0.000 0.000 0.266 105 Y C 2.281 178.345 175.900 0.273 0.000 1.133 105 Y CA 2.230 60.514 58.100 0.306 0.000 1.098 105 Y CB -0.601 37.983 38.460 0.207 0.000 0.969 105 Y HN 0.157 nan 8.280 nan 0.000 0.482 106 L N -0.669 120.764 121.223 0.349 0.000 2.456 106 L HA -0.242 4.098 4.340 0.000 0.000 0.225 106 L C 1.805 178.684 176.870 0.016 0.000 1.142 106 L CA 1.826 56.780 54.840 0.189 0.000 0.796 106 L CB -1.009 41.131 42.059 0.135 0.000 0.920 106 L HN 0.353 nan 8.230 nan 0.000 0.446 107 T N -0.459 114.089 114.554 -0.010 0.000 3.182 107 T HA 0.298 4.648 4.350 0.000 0.000 0.277 107 T C 1.046 175.673 174.700 -0.121 0.000 1.013 107 T CA 0.353 62.430 62.100 -0.039 0.000 0.900 107 T CB -0.136 68.721 68.868 -0.018 0.000 1.098 107 T HN 0.534 nan 8.240 nan 0.000 0.543 108 G N 1.052 109.706 108.800 -0.243 0.000 2.396 108 G HA2 -0.189 3.771 3.960 0.000 0.000 0.288 108 G HA3 -0.189 3.771 3.960 0.000 0.000 0.288 108 G C 0.743 175.326 174.900 -0.529 0.000 0.926 108 G CA 0.131 44.823 45.100 -0.681 0.000 1.211 108 G HN 0.708 nan 8.290 nan 0.000 0.496 109 G N -0.688 108.017 108.800 -0.159 0.000 3.448 109 G HA2 0.448 4.408 3.960 0.000 0.000 0.261 109 G HA3 0.448 4.408 3.960 0.000 0.000 0.261 109 G C 0.793 175.742 174.900 0.081 0.000 1.173 109 G CA 0.522 45.615 45.100 -0.011 0.000 0.835 109 G HN 1.003 nan 8.290 nan 0.000 0.534 110 F N -1.420 118.452 119.950 -0.130 0.000 2.789 110 F HA 0.431 4.959 4.527 0.000 0.000 0.320 110 F C 1.773 177.455 175.800 -0.198 0.000 1.079 110 F CA -0.391 57.486 58.000 -0.205 0.000 1.205 110 F CB 0.073 38.679 39.000 -0.656 0.000 1.046 110 F HN 0.001 nan 8.300 nan 0.000 0.586 111 K N 1.633 121.578 120.400 -0.759 0.000 2.405 111 K HA -0.423 3.897 4.320 0.000 0.000 0.227 111 K C 1.732 178.206 176.600 -0.210 0.000 0.726 111 K CA 3.235 59.213 56.287 -0.515 0.000 0.914 111 K CB -0.342 31.911 32.500 -0.412 0.000 0.433 111 K HN 0.426 nan 8.250 nan 0.000 0.930 112 K N -0.651 119.664 120.400 -0.141 0.000 2.524 112 K HA 0.147 4.467 4.320 0.000 0.000 0.210 112 K C -1.499 175.081 176.600 -0.034 0.000 1.340 112 K CA 0.300 56.545 56.287 -0.070 0.000 0.880 112 K CB -0.421 32.038 32.500 -0.068 0.000 1.616 112 K HN 0.235 nan 8.250 nan 0.000 0.457 113 P HA -0.201 nan 4.420 nan 0.000 0.217 113 P C -0.602 176.705 177.300 0.012 0.000 1.148 113 P CA 1.513 64.606 63.100 -0.011 0.000 0.834 113 P CB -0.095 31.595 31.700 -0.017 0.000 0.783 114 R N -0.151 120.360 120.500 0.018 0.000 2.472 114 R HA 0.303 4.643 4.340 0.000 0.000 0.294 114 R C 0.214 176.578 176.300 0.108 0.000 1.243 114 R CA -0.478 55.658 56.100 0.061 0.000 1.023 114 R CB 0.717 31.056 30.300 0.065 0.000 1.157 114 R HN 0.100 nan 8.270 nan 0.000 0.530 115 E N 2.374 122.648 120.200 0.123 0.000 2.474 115 E HA -0.020 4.330 4.350 0.000 0.000 0.215 115 E C 1.093 177.837 176.600 0.241 0.000 0.867 115 E CA 0.070 56.577 56.400 0.178 0.000 1.135 115 E CB 0.091 29.855 29.700 0.106 0.000 1.147 115 E HN 0.377 nan 8.360 nan 0.000 0.534 116 L N 1.254 122.581 121.223 0.174 0.000 2.156 116 L HA 0.095 4.435 4.340 0.000 0.000 0.208 116 L C 2.175 179.165 176.870 0.199 0.000 1.095 116 L CA 1.489 56.431 54.840 0.169 0.000 0.770 116 L CB -1.747 40.379 42.059 0.112 0.000 0.914 116 L HN -0.102 nan 8.230 nan 0.000 0.439 117 T N -1.591 113.071 114.554 0.180 0.000 2.915 117 T HA -0.188 4.163 4.350 0.000 0.000 0.269 117 T C 1.468 176.344 174.700 0.295 0.000 1.071 117 T CA 1.454 63.636 62.100 0.136 0.000 1.132 117 T CB -0.421 68.454 68.868 0.012 0.000 0.878 117 T HN 0.510 nan 8.240 nan 0.000 0.479 118 W N 1.397 122.783 121.300 0.144 0.000 2.443 118 W HA 0.154 4.814 4.660 0.000 0.000 0.296 118 W C 1.770 178.364 176.519 0.125 0.000 1.202 118 W CA 0.426 57.864 57.345 0.156 0.000 1.312 118 W CB -0.255 29.287 29.460 0.136 0.000 1.120 118 W HN 0.133 nan 8.180 nan 0.000 0.536 119 I N 0.480 121.276 120.570 0.376 0.000 2.179 119 I HA -0.351 3.819 4.170 0.000 0.000 0.242 119 I C 2.678 178.837 176.117 0.069 0.000 1.088 119 I CA 1.746 63.164 61.300 0.197 0.000 1.357 119 I CB -1.188 36.942 38.000 0.217 0.000 1.051 119 I HN 0.002 nan 8.210 nan 0.000 0.409 120 S N 1.207 117.007 115.700 0.166 0.000 2.420 120 S HA -0.147 4.323 4.470 0.000 0.000 0.237 120 S C 2.106 176.715 174.600 0.015 0.000 1.023 120 S CA 1.156 59.475 58.200 0.199 0.000 0.991 120 S CB -1.370 62.020 63.200 0.317 0.000 0.792 120 S HN 0.516 nan 8.310 nan 0.000 0.488 121 G N 1.808 110.608 108.800 -0.000 0.000 2.484 121 G HA2 -0.154 3.807 3.960 0.000 0.000 0.215 121 G HA3 -0.154 3.807 3.960 0.000 0.000 0.215 121 G C 1.453 176.128 174.900 -0.374 0.000 1.219 121 G CA 1.106 46.060 45.100 -0.244 0.000 0.791 121 G HN 0.483 nan 8.290 nan 0.000 0.550 122 V N 1.482 121.114 119.914 -0.471 0.000 2.370 122 V HA -0.258 3.862 4.120 0.000 0.000 0.252 122 V C 2.822 178.732 176.094 -0.308 0.000 1.068 122 V CA 1.842 63.884 62.300 -0.429 0.000 1.061 122 V CB -0.491 31.100 31.823 -0.387 0.000 0.656 122 V HN 0.426 nan 8.190 nan 0.000 0.455 123 I N -0.744 119.654 120.570 -0.287 0.000 2.127 123 I HA -0.279 3.891 4.170 0.000 0.000 0.241 123 I C 2.399 178.282 176.117 -0.390 0.000 1.075 123 I CA 1.675 62.758 61.300 -0.361 0.000 1.334 123 I CB -0.438 37.275 38.000 -0.478 0.000 1.040 123 I HN 0.257 nan 8.210 nan 0.000 0.405 124 L N 0.642 121.648 121.223 -0.361 0.000 2.081 124 L HA -0.265 4.075 4.340 0.000 0.000 0.212 124 L C 2.819 179.535 176.870 -0.256 0.000 1.080 124 L CA 1.451 56.097 54.840 -0.323 0.000 0.754 124 L CB -0.671 41.161 42.059 -0.380 0.000 0.893 124 L HN 0.308 nan 8.230 nan 0.000 0.433 125 A N -0.669 122.000 122.820 -0.252 0.000 1.930 125 A HA -0.111 4.209 4.320 0.000 0.000 0.217 125 A C 2.240 179.724 177.584 -0.167 0.000 1.175 125 A CA 1.442 53.362 52.037 -0.194 0.000 0.627 125 A CB -0.570 18.305 19.000 -0.210 0.000 0.815 125 A HN 0.223 nan 8.150 nan 0.000 0.443 126 V N 0.216 120.011 119.914 -0.198 0.000 2.548 126 V HA -0.212 3.908 4.120 0.000 0.000 0.249 126 V C 2.343 178.328 176.094 -0.182 0.000 1.055 126 V CA 1.698 63.892 62.300 -0.178 0.000 1.065 126 V CB -0.663 31.044 31.823 -0.193 0.000 0.681 126 V HN 0.555 nan 8.190 nan 0.000 0.462 127 I N 0.101 120.539 120.570 -0.219 0.000 2.252 127 I HA -0.200 3.970 4.170 0.000 0.000 0.245 127 I C 2.541 178.592 176.117 -0.110 0.000 1.102 127 I CA 1.704 62.864 61.300 -0.232 0.000 1.385 127 I CB -0.639 37.212 38.000 -0.248 0.000 1.064 127 I HN 0.295 nan 8.210 nan 0.000 0.414 128 T N 0.542 115.090 114.554 -0.010 0.000 2.746 128 T HA -0.119 4.231 4.350 0.000 0.000 0.267 128 T C 2.032 176.796 174.700 0.105 0.000 1.039 128 T CA 1.168 63.351 62.100 0.138 0.000 1.142 128 T CB -0.258 68.622 68.868 0.019 0.000 0.866 128 T HN 0.089 nan 8.240 nan 0.000 0.444 129 V N 1.549 121.462 119.914 -0.002 0.000 2.343 129 V HA -0.169 3.951 4.120 0.000 0.000 0.247 129 V C 2.694 178.791 176.094 0.005 0.000 1.051 129 V CA 1.761 64.056 62.300 -0.009 0.000 1.036 129 V CB -0.785 31.007 31.823 -0.052 0.000 0.654 129 V HN 0.448 nan 8.190 nan 0.000 0.451 130 S N -0.328 115.339 115.700 -0.054 0.000 2.374 130 S HA -0.225 4.245 4.470 0.000 0.000 0.227 130 S C 1.758 176.339 174.600 -0.032 0.000 1.037 130 S CA 1.869 60.009 58.200 -0.099 0.000 1.024 130 S CB -0.543 62.529 63.200 -0.214 0.000 0.861 130 S HN 0.536 nan 8.310 nan 0.000 0.456 131 F N 1.730 121.650 119.950 -0.050 0.000 2.025 131 F HA -0.172 4.355 4.527 0.000 0.000 0.297 131 F C 2.813 178.716 175.800 0.170 0.000 1.132 131 F CA 1.232 59.200 58.000 -0.053 0.000 1.191 131 F CB -0.998 37.943 39.000 -0.099 0.000 0.963 131 F HN 0.334 nan 8.300 nan 0.000 0.481 132 G N -0.444 108.560 108.800 0.340 0.000 2.469 132 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 132 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 132 G C 1.696 176.746 174.900 0.249 0.000 1.150 132 G CA 1.212 46.469 45.100 0.262 0.000 0.763 132 G HN 0.272 nan 8.290 nan 0.000 0.561 133 V N 1.676 121.687 119.914 0.162 0.000 2.332 133 V HA -0.210 3.910 4.120 0.000 0.000 0.248 133 V C 3.315 179.591 176.094 0.304 0.000 1.055 133 V CA 2.554 64.944 62.300 0.149 0.000 1.038 133 V CB -0.882 30.977 31.823 0.059 0.000 0.651 133 V HN 0.680 nan 8.190 nan 0.000 0.450 134 T N -1.856 112.870 114.554 0.286 0.000 2.851 134 T HA -0.006 4.344 4.350 0.000 0.000 0.262 134 T C 2.001 176.948 174.700 0.411 0.000 1.043 134 T CA 1.153 63.474 62.100 0.368 0.000 1.140 134 T CB -0.727 68.239 68.868 0.163 0.000 0.872 134 T HN 0.450 nan 8.240 nan 0.000 0.446 135 G N -0.122 108.865 108.800 0.313 0.000 2.422 135 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 135 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 135 G C 1.341 176.309 174.900 0.114 0.000 1.140 135 G CA 0.540 45.557 45.100 -0.138 0.000 0.775 135 G HN 0.552 nan 8.290 nan 0.000 0.545 136 Y N 2.037 122.406 120.300 0.115 0.000 2.274 136 Y HA -0.114 4.436 4.550 0.000 0.000 0.290 136 Y C 2.701 178.665 175.900 0.107 0.000 1.145 136 Y CA 1.743 59.903 58.100 0.099 0.000 1.203 136 Y CB 0.184 38.708 38.460 0.106 0.000 0.984 136 Y HN 0.216 nan 8.280 nan 0.000 0.533 137 S N -0.200 115.654 115.700 0.256 0.000 2.503 137 S HA 0.047 4.517 4.470 0.000 0.000 0.217 137 S C 1.841 176.565 174.600 0.208 0.000 0.999 137 S CA 0.334 58.634 58.200 0.166 0.000 0.914 137 S CB -0.153 63.142 63.200 0.157 0.000 0.782 137 S HN 0.411 nan 8.310 nan 0.000 0.520 138 L N 2.010 123.339 121.223 0.176 0.000 2.127 138 L HA -0.047 4.293 4.340 0.000 0.000 0.211 138 L C -0.817 176.190 176.870 0.229 0.000 1.089 138 L CA 1.042 55.980 54.840 0.163 0.000 0.757 138 L CB -1.700 40.283 42.059 -0.127 0.000 0.899 138 L HN 0.226 nan 8.230 nan 0.000 0.434 139 P HA -0.151 nan 4.420 nan 0.000 0.256 139 P C -0.136 177.409 177.300 0.409 0.000 1.335 139 P CA -0.062 63.176 63.100 0.230 0.000 0.808 139 P CB -0.286 31.471 31.700 0.096 0.000 1.305 140 W N 2.486 123.883 121.300 0.162 0.000 7.245 140 W HA -0.221 4.439 4.660 0.000 0.000 0.405 140 W C -0.045 176.564 176.519 0.149 0.000 1.514 140 W CA 1.209 58.642 57.345 0.147 0.000 1.171 140 W CB -1.974 27.556 29.460 0.118 0.000 2.684 140 W HN 0.253 nan 8.180 nan 0.000 1.666 141 D N -1.475 119.024 120.400 0.165 0.000 2.432 141 D HA 0.106 4.746 4.640 0.000 0.000 0.258 141 D C 1.326 177.641 176.300 0.026 0.000 1.146 141 D CA -0.252 53.816 54.000 0.113 0.000 1.015 141 D CB 0.373 41.258 40.800 0.142 0.000 1.107 141 D HN 0.097 nan 8.370 nan 0.000 0.529 142 Q N -0.197 119.649 119.800 0.077 0.000 2.050 142 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 142 Q C 2.203 178.360 176.000 0.262 0.000 0.980 142 Q CA 1.388 57.343 55.803 0.253 0.000 0.840 142 Q CB -0.458 28.420 28.738 0.234 0.000 0.898 142 Q HN 0.500 nan 8.270 nan 0.000 0.424 143 V N 0.031 120.014 119.914 0.115 0.000 2.392 143 V HA -0.186 3.934 4.120 0.000 0.000 0.249 143 V C 2.276 178.379 176.094 0.015 0.000 1.059 143 V CA 1.985 64.332 62.300 0.078 0.000 1.051 143 V CB -1.225 30.590 31.823 -0.013 0.000 0.658 143 V HN 0.423 nan 8.190 nan 0.000 0.455 144 G N -1.766 106.951 108.800 -0.138 0.000 2.494 144 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 144 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 144 G C 1.512 176.366 174.900 -0.077 0.000 1.140 144 G CA 0.687 45.685 45.100 -0.170 0.000 0.801 144 G HN 0.604 nan 8.290 nan 0.000 0.536 145 Y N -0.820 119.325 120.300 -0.258 0.000 2.420 145 Y HA 0.129 4.679 4.550 0.000 0.000 0.292 145 Y C 1.985 177.565 175.900 -0.534 0.000 1.119 145 Y CA 0.563 58.339 58.100 -0.540 0.000 1.229 145 Y CB 0.109 38.008 38.460 -0.935 0.000 1.026 145 Y HN 0.200 nan 8.280 nan 0.000 0.554 146 W N -0.392 120.696 121.300 -0.353 0.000 2.942 146 W HA 0.250 4.910 4.660 0.000 0.000 0.263 146 W C 2.362 178.763 176.519 -0.196 0.000 1.296 146 W CA 0.904 58.045 57.345 -0.340 0.000 1.504 146 W CB -0.070 29.314 29.460 -0.127 0.000 1.096 146 W HN 0.102 nan 8.180 nan 0.000 0.639 147 A N -0.272 122.601 122.820 0.088 0.000 1.968 147 A HA -0.092 4.228 4.320 0.000 0.000 0.217 147 A C 1.929 179.539 177.584 0.044 0.000 1.169 147 A CA 1.588 53.712 52.037 0.145 0.000 0.638 147 A CB -0.899 18.324 19.000 0.371 0.000 0.812 147 A HN 0.140 nan 8.150 nan 0.000 0.446 148 V N -0.377 119.491 119.914 -0.076 0.000 2.488 148 V HA -0.113 4.007 4.120 0.000 0.000 0.246 148 V C 2.287 178.254 176.094 -0.212 0.000 1.046 148 V CA 2.720 64.943 62.300 -0.128 0.000 1.053 148 V CB -0.387 31.254 31.823 -0.303 0.000 0.679 148 V HN 0.500 nan 8.190 nan 0.000 0.458 149 K N 0.393 120.556 120.400 -0.396 0.000 2.063 149 K HA -0.101 4.219 4.320 0.000 0.000 0.208 149 K C 1.921 178.452 176.600 -0.115 0.000 1.048 149 K CA 2.346 58.404 56.287 -0.382 0.000 0.928 149 K CB -0.583 31.521 32.500 -0.659 0.000 0.713 149 K HN 0.584 nan 8.250 nan 0.000 0.442 150 I N 0.117 120.671 120.570 -0.027 0.000 2.353 150 I HA -0.175 3.995 4.170 0.000 0.000 0.248 150 I C 1.589 177.719 176.117 0.022 0.000 1.119 150 I CA 0.980 62.299 61.300 0.032 0.000 1.417 150 I CB 0.150 38.192 38.000 0.069 0.000 1.078 150 I HN 0.103 nan 8.210 nan 0.000 0.421 151 V N -3.905 116.023 119.914 0.023 0.000 3.541 151 V HA 0.026 4.146 4.120 0.000 0.000 0.267 151 V C 2.080 178.202 176.094 0.045 0.000 1.213 151 V CA 0.913 63.236 62.300 0.038 0.000 1.149 151 V CB 0.043 31.902 31.823 0.059 0.000 0.822 151 V HN 0.176 nan 8.190 nan 0.000 0.462 152 S N 1.997 117.716 115.700 0.031 0.000 2.355 152 S HA 0.005 4.475 4.470 0.000 0.000 0.222 152 S C 1.964 176.582 174.600 0.030 0.000 1.031 152 S CA 1.740 59.964 58.200 0.039 0.000 0.993 152 S CB -0.647 62.555 63.200 0.003 0.000 0.859 152 S HN 0.784 nan 8.310 nan 0.000 0.453 153 G N 0.969 109.781 108.800 0.019 0.000 2.511 153 G HA2 -0.054 3.906 3.960 0.000 0.000 0.217 153 G HA3 -0.054 3.906 3.960 0.000 0.000 0.217 153 G C 1.383 176.294 174.900 0.018 0.000 1.133 153 G CA 0.469 45.580 45.100 0.019 0.000 0.792 153 G HN 0.362 nan 8.290 nan 0.000 0.539 154 V N 2.400 122.325 119.914 0.019 0.000 2.277 154 V HA -0.204 3.916 4.120 0.000 0.000 0.255 154 V C 0.754 176.855 176.094 0.011 0.000 1.074 154 V CA 2.531 64.839 62.300 0.014 0.000 1.058 154 V CB -1.003 30.828 31.823 0.013 0.000 0.656 154 V HN 0.427 nan 8.190 nan 0.000 0.449 155 P HA -0.077 nan 4.420 nan 0.000 0.231 155 P C 1.203 178.509 177.300 0.010 0.000 1.168 155 P CA 0.843 63.948 63.100 0.010 0.000 0.779 155 P CB -0.022 31.684 31.700 0.011 0.000 0.844 156 E N 0.490 120.698 120.200 0.013 0.000 2.510 156 E HA -0.021 4.330 4.350 0.000 0.000 0.202 156 E C 1.229 177.834 176.600 0.010 0.000 1.072 156 E CA 0.193 56.600 56.400 0.012 0.000 0.883 156 E CB -0.330 29.378 29.700 0.014 0.000 0.818 156 E HN 0.219 nan 8.360 nan 0.000 0.548 157 A N 1.268 124.092 122.820 0.008 0.000 2.426 157 A HA 0.175 4.495 4.320 0.000 0.000 0.247 157 A C 0.248 177.835 177.584 0.005 0.000 1.389 157 A CA 0.352 52.393 52.037 0.006 0.000 1.129 157 A CB -0.487 18.516 19.000 0.005 0.000 0.928 157 A HN 0.091 nan 8.150 nan 0.000 0.557 158 I N -0.085 120.489 120.570 0.006 0.000 2.913 158 I HA 0.310 4.480 4.170 0.000 0.000 0.302 158 I C -2.592 173.528 176.117 0.006 0.000 1.246 158 I CA -2.474 58.829 61.300 0.005 0.000 1.010 158 I CB 3.062 41.064 38.000 0.004 0.000 1.259 158 I HN 0.004 nan 8.210 nan 0.000 0.434 159 P HA 0.103 nan 4.420 nan 0.000 0.276 159 P C 0.847 178.150 177.300 0.006 0.000 1.243 159 P CA 0.233 63.337 63.100 0.006 0.000 0.768 159 P CB 1.476 33.179 31.700 0.005 0.000 0.856 160 V N 2.340 122.258 119.914 0.007 0.000 0.505 160 V HA -0.359 3.761 4.120 0.000 0.000 0.089 160 V C 2.054 178.152 176.094 0.007 0.000 2.488 160 V CA 2.832 65.136 62.300 0.007 0.000 3.667 160 V CB -2.153 29.674 31.823 0.006 0.000 0.998 160 V HN 0.617 nan 8.190 nan 0.000 1.018 161 V N -1.719 118.199 119.914 0.006 0.000 3.649 161 V HA 0.469 4.589 4.120 0.000 0.000 0.275 161 V C 1.870 177.968 176.094 0.006 0.000 1.281 161 V CA 1.847 64.150 62.300 0.006 0.000 1.143 161 V CB 0.209 32.035 31.823 0.004 0.000 0.892 161 V HN 0.570 nan 8.190 nan 0.000 0.441 162 G N -0.085 108.719 108.800 0.007 0.000 2.744 162 G HA2 0.086 4.046 3.960 0.000 0.000 0.211 162 G HA3 0.086 4.046 3.960 0.000 0.000 0.211 162 G C 1.186 176.093 174.900 0.011 0.000 1.146 162 G CA 1.122 46.226 45.100 0.008 0.000 0.787 162 G HN 0.441 nan 8.290 nan 0.000 0.534 163 V N 0.232 120.153 119.914 0.011 0.000 3.523 163 V HA 0.254 4.374 4.120 0.000 0.000 0.255 163 V C 2.274 178.377 176.094 0.016 0.000 1.226 163 V CA 0.008 62.316 62.300 0.014 0.000 1.092 163 V CB 0.466 32.297 31.823 0.013 0.000 0.817 163 V HN 0.288 nan 8.190 nan 0.000 0.458 164 L N -0.218 121.013 121.223 0.013 0.000 2.056 164 L HA -0.113 4.227 4.340 0.000 0.000 0.207 164 L C 2.476 179.356 176.870 0.016 0.000 1.078 164 L CA 1.569 56.418 54.840 0.014 0.000 0.749 164 L CB -0.103 41.963 42.059 0.011 0.000 0.901 164 L HN 0.211 nan 8.230 nan 0.000 0.433 165 I N -0.117 120.462 120.570 0.014 0.000 2.069 165 I HA -0.316 3.854 4.170 0.000 0.000 0.237 165 I C 2.697 178.828 176.117 0.023 0.000 1.053 165 I CA 1.576 62.885 61.300 0.014 0.000 1.311 165 I CB -1.484 36.521 38.000 0.009 0.000 1.030 165 I HN 0.231 nan 8.210 nan 0.000 0.398 166 S N 0.584 116.299 115.700 0.026 0.000 2.359 166 S HA -0.231 4.239 4.470 0.000 0.000 0.224 166 S C 1.635 176.261 174.600 0.043 0.000 1.035 166 S CA 1.772 59.994 58.200 0.036 0.000 1.018 166 S CB -0.458 62.760 63.200 0.030 0.000 0.876 166 S HN 0.434 nan 8.310 nan 0.000 0.448 167 D N 1.059 121.479 120.400 0.034 0.000 2.221 167 D HA -0.023 4.617 4.640 0.000 0.000 0.204 167 D C 1.703 178.028 176.300 0.042 0.000 0.982 167 D CA 0.676 54.697 54.000 0.035 0.000 0.857 167 D CB -0.187 40.629 40.800 0.026 0.000 0.934 167 D HN 0.309 nan 8.370 nan 0.000 0.475 168 L N -0.417 120.830 121.223 0.039 0.000 2.209 168 L HA 0.008 4.348 4.340 0.000 0.000 0.207 168 L C 2.066 178.972 176.870 0.061 0.000 1.094 168 L CA 0.439 55.304 54.840 0.041 0.000 0.790 168 L CB -0.092 41.983 42.059 0.027 0.000 0.932 168 L HN 0.086 nan 8.230 nan 0.000 0.447 169 L N -0.257 121.010 121.223 0.073 0.000 2.179 169 L HA -0.078 4.262 4.340 0.000 0.000 0.208 169 L C 2.735 179.733 176.870 0.214 0.000 1.096 169 L CA 0.869 55.778 54.840 0.115 0.000 0.779 169 L CB -0.365 41.753 42.059 0.099 0.000 0.922 169 L HN 0.335 nan 8.230 nan 0.000 0.443 170 R N -0.103 120.492 120.500 0.157 0.000 2.156 170 R HA 0.205 4.545 4.340 0.000 0.000 0.207 170 R C 1.441 177.806 176.300 0.108 0.000 1.040 170 R CA 0.995 57.178 56.100 0.139 0.000 1.013 170 R CB -0.005 30.341 30.300 0.077 0.000 0.931 170 R HN 0.149 nan 8.270 nan 0.000 0.465 171 G N -0.801 108.051 108.800 0.087 0.000 2.260 171 G HA2 0.089 4.049 3.960 0.000 0.000 0.179 171 G HA3 0.089 4.049 3.960 0.000 0.000 0.179 171 G C 0.434 175.362 174.900 0.047 0.000 1.002 171 G CA -0.483 44.657 45.100 0.068 0.000 0.677 171 G HN 0.935 nan 8.290 nan 0.000 0.486 172 G N -0.583 108.243 108.800 0.043 0.000 2.204 172 G HA2 0.357 4.317 3.960 0.000 0.000 0.153 172 G HA3 0.357 4.317 3.960 0.000 0.000 0.153 172 G C 1.151 176.069 174.900 0.029 0.000 1.295 172 G CA 1.075 46.194 45.100 0.032 0.000 1.257 172 G HN 1.505 nan 8.290 nan 0.000 0.495 173 S N 0.097 115.812 115.700 0.025 0.000 1.933 173 S HA -0.209 4.261 4.470 0.000 0.000 0.528 173 S C 2.103 176.717 174.600 0.022 0.000 0.921 173 S CA 4.021 62.235 58.200 0.023 0.000 3.303 173 S CB -1.437 61.777 63.200 0.024 0.000 2.305 173 S HN 2.235 nan 8.310 nan 0.000 0.544 174 S N -0.140 115.574 115.700 0.022 0.000 4.355 174 S HA 0.496 4.966 4.470 0.000 0.000 0.201 174 S C -0.074 174.531 174.600 0.009 0.000 1.044 174 S CA -0.346 57.861 58.200 0.011 0.000 1.777 174 S CB 0.440 63.644 63.200 0.007 0.000 0.797 174 S HN 0.345 nan 8.310 nan 0.000 0.774 175 V N 2.369 122.281 119.914 -0.004 0.000 2.217 175 V HA 0.586 4.706 4.120 0.000 0.000 0.264 175 V C 1.036 177.190 176.094 0.100 0.000 1.107 175 V CA -0.167 62.136 62.300 0.005 0.000 0.913 175 V CB -0.350 31.408 31.823 -0.108 0.000 1.153 175 V HN 0.870 nan 8.190 nan 0.000 0.469 176 G N 2.620 111.477 108.800 0.094 0.000 2.514 176 G HA2 0.192 4.152 3.960 0.000 0.000 0.245 176 G HA3 0.192 4.152 3.960 0.000 0.000 0.245 176 G C 0.806 175.797 174.900 0.151 0.000 1.488 176 G CA 0.210 45.379 45.100 0.115 0.000 1.063 176 G HN 0.548 nan 8.290 nan 0.000 0.557 177 Q N -1.075 118.762 119.800 0.062 0.000 2.384 177 Q HA 0.248 4.588 4.340 0.000 0.000 0.207 177 Q C 2.057 178.061 176.000 0.006 0.000 0.904 177 Q CA 1.059 56.848 55.803 -0.022 0.000 0.933 177 Q CB -0.316 28.318 28.738 -0.174 0.000 1.077 177 Q HN 0.435 nan 8.270 nan 0.000 0.522 178 A N 1.435 124.276 122.820 0.035 0.000 2.015 178 A HA -0.095 4.225 4.320 0.000 0.000 0.219 178 A C 2.112 179.756 177.584 0.101 0.000 1.163 178 A CA 1.714 53.784 52.037 0.054 0.000 0.646 178 A CB -0.795 18.235 19.000 0.049 0.000 0.806 178 A HN 0.424 nan 8.150 nan 0.000 0.448 179 T N 0.182 114.797 114.554 0.101 0.000 2.708 179 T HA -0.153 4.197 4.350 0.000 0.000 0.266 179 T C 1.810 176.596 174.700 0.143 0.000 1.037 179 T CA 1.586 63.751 62.100 0.108 0.000 1.146 179 T CB -0.344 68.532 68.868 0.013 0.000 0.865 179 T HN 0.363 nan 8.240 nan 0.000 0.435 180 L N 1.046 122.345 121.223 0.128 0.000 2.141 180 L HA 0.004 4.344 4.340 0.000 0.000 0.209 180 L C 2.372 179.378 176.870 0.225 0.000 1.094 180 L CA 1.740 56.682 54.840 0.169 0.000 0.763 180 L CB -1.195 40.876 42.059 0.020 0.000 0.908 180 L HN 0.150 nan 8.230 nan 0.000 0.437 181 T N -0.241 114.404 114.554 0.152 0.000 2.737 181 T HA -0.121 4.229 4.350 0.000 0.000 0.265 181 T C 1.978 176.825 174.700 0.245 0.000 1.038 181 T CA 1.538 63.738 62.100 0.166 0.000 1.144 181 T CB -0.132 68.785 68.868 0.082 0.000 0.866 181 T HN 0.376 nan 8.240 nan 0.000 0.434 182 R N -0.341 120.305 120.500 0.243 0.000 2.090 182 R HA 0.007 4.347 4.340 0.000 0.000 0.228 182 R C 2.218 178.701 176.300 0.306 0.000 1.110 182 R CA 0.983 57.226 56.100 0.238 0.000 0.973 182 R CB -0.393 30.037 30.300 0.216 0.000 0.869 182 R HN 0.386 nan 8.270 nan 0.000 0.440 183 Y N -0.457 119.954 120.300 0.185 0.000 2.293 183 Y HA -0.238 4.312 4.550 0.000 0.000 0.291 183 Y C 2.136 178.203 175.900 0.277 0.000 1.137 183 Y CA 1.076 59.302 58.100 0.210 0.000 1.202 183 Y CB -0.344 38.247 38.460 0.218 0.000 0.990 183 Y HN 0.078 nan 8.280 nan 0.000 0.537 184 Y N -0.714 119.783 120.300 0.330 0.000 2.243 184 Y HA -0.146 4.404 4.550 0.000 0.000 0.293 184 Y C 2.791 178.859 175.900 0.280 0.000 1.124 184 Y CA 1.395 59.672 58.100 0.295 0.000 1.159 184 Y CB -0.709 37.922 38.460 0.286 0.000 1.008 184 Y HN 0.047 nan 8.280 nan 0.000 0.527 185 S N 0.078 115.932 115.700 0.257 0.000 2.359 185 S HA -0.243 4.227 4.470 0.000 0.000 0.224 185 S C 2.283 176.986 174.600 0.171 0.000 1.035 185 S CA 1.531 59.832 58.200 0.169 0.000 1.018 185 S CB -0.848 62.434 63.200 0.136 0.000 0.876 185 S HN 0.601 nan 8.310 nan 0.000 0.448 186 A N 0.010 122.909 122.820 0.132 0.000 1.902 186 A HA -0.125 4.195 4.320 0.000 0.000 0.217 186 A C 2.021 179.619 177.584 0.024 0.000 1.181 186 A CA 2.075 54.143 52.037 0.051 0.000 0.623 186 A CB -1.220 17.746 19.000 -0.057 0.000 0.818 186 A HN 0.823 nan 8.150 nan 0.000 0.443 187 H N -0.588 118.483 119.070 0.002 0.000 2.470 187 H HA -0.026 4.530 4.556 0.000 0.000 0.289 187 H C 2.081 177.476 175.328 0.111 0.000 1.033 187 H CA 2.020 58.106 56.048 0.065 0.000 1.331 187 H CB 0.251 30.092 29.762 0.133 0.000 1.414 187 H HN 0.573 nan 8.280 nan 0.000 0.545 188 T N -3.744 110.859 114.554 0.082 0.000 2.985 188 T HA 0.057 4.407 4.350 0.000 0.000 0.254 188 T C 1.146 175.942 174.700 0.159 0.000 1.021 188 T CA -0.134 61.980 62.100 0.023 0.000 0.957 188 T CB -0.044 68.652 68.868 -0.285 0.000 1.047 188 T HN 0.252 nan 8.240 nan 0.000 0.511 189 F N 0.911 120.929 119.950 0.115 0.000 2.423 189 F HA 0.413 4.940 4.527 0.000 0.000 0.269 189 F C 1.854 177.921 175.800 0.446 0.000 0.880 189 F CA -0.003 58.211 58.000 0.357 0.000 1.134 189 F CB -0.032 39.121 39.000 0.254 0.000 1.143 189 F HN -0.112 nan 8.300 nan 0.000 0.802 190 V N 1.959 122.142 119.914 0.448 0.000 2.220 190 V HA -0.334 3.786 4.120 0.000 0.000 0.242 190 V C 2.346 178.486 176.094 0.077 0.000 1.041 190 V CA 2.452 64.906 62.300 0.256 0.000 0.990 190 V CB -1.077 30.845 31.823 0.164 0.000 0.634 190 V HN 0.389 nan 8.190 nan 0.000 0.452 191 L N 0.835 121.974 121.223 -0.141 0.000 2.064 191 L HA -0.188 4.152 4.340 0.000 0.000 0.216 191 L C 0.189 176.933 176.870 -0.209 0.000 1.077 191 L CA 2.142 56.705 54.840 -0.461 0.000 0.766 191 L CB -1.996 39.336 42.059 -1.212 0.000 0.890 191 L HN 0.415 nan 8.230 nan 0.000 0.435 192 P HA -0.217 nan 4.420 nan 0.000 0.218 192 P C 1.499 178.812 177.300 0.022 0.000 1.149 192 P CA 1.563 64.831 63.100 0.281 0.000 0.817 192 P CB -0.194 31.574 31.700 0.113 0.000 0.785 193 W N 0.091 121.378 121.300 -0.022 0.000 2.467 193 W HA 0.063 4.723 4.660 0.000 0.000 0.275 193 W C 2.224 178.736 176.519 -0.011 0.000 1.239 193 W CA 0.591 57.899 57.345 -0.062 0.000 1.266 193 W CB -0.555 28.783 29.460 -0.203 0.000 1.112 193 W HN -0.070 nan 8.180 nan 0.000 0.576 194 L N -0.584 120.749 121.223 0.184 0.000 2.068 194 L HA -0.166 4.174 4.340 0.000 0.000 0.204 194 L C 2.335 179.319 176.870 0.189 0.000 1.076 194 L CA 0.874 55.827 54.840 0.188 0.000 0.753 194 L CB -0.997 41.097 42.059 0.058 0.000 0.910 194 L HN -0.216 nan 8.230 nan 0.000 0.439 195 I N 0.185 120.784 120.570 0.049 0.000 2.286 195 I HA -0.285 3.885 4.170 0.000 0.000 0.248 195 I C 2.569 178.621 176.117 -0.109 0.000 1.115 195 I CA 1.338 62.605 61.300 -0.054 0.000 1.392 195 I CB -0.016 37.918 38.000 -0.110 0.000 1.065 195 I HN 0.177 nan 8.210 nan 0.000 0.418 196 A N -0.431 122.352 122.820 -0.062 0.000 1.969 196 A HA -0.117 4.203 4.320 0.000 0.000 0.218 196 A C 2.291 179.842 177.584 -0.055 0.000 1.169 196 A CA 1.820 53.813 52.037 -0.073 0.000 0.635 196 A CB -0.885 18.082 19.000 -0.055 0.000 0.810 196 A HN 0.339 nan 8.150 nan 0.000 0.445 197 V N -1.645 118.268 119.914 -0.001 0.000 2.379 197 V HA -0.147 3.973 4.120 0.000 0.000 0.245 197 V C 2.137 178.060 176.094 -0.285 0.000 1.044 197 V CA 1.701 63.934 62.300 -0.113 0.000 1.036 197 V CB -0.820 30.936 31.823 -0.111 0.000 0.664 197 V HN 0.569 nan 8.190 nan 0.000 0.453 198 F N -1.014 118.853 119.950 -0.138 0.000 2.512 198 F HA 0.090 4.617 4.527 0.000 0.000 0.296 198 F C 2.227 177.853 175.800 -0.291 0.000 1.110 198 F CA 0.879 58.774 58.000 -0.174 0.000 1.446 198 F CB -0.422 38.472 39.000 -0.176 0.000 1.092 198 F HN 0.064 nan 8.300 nan 0.000 0.554 199 M N -0.900 118.538 119.600 -0.269 0.000 2.349 199 M HA -0.118 4.362 4.480 0.000 0.000 0.266 199 M C 2.170 178.063 176.300 -0.678 0.000 1.076 199 M CA 0.789 55.670 55.300 -0.697 0.000 1.126 199 M CB -0.214 31.986 32.600 -0.666 0.000 1.392 199 M HN 0.140 nan 8.290 nan 0.000 0.440 200 L N 0.838 121.891 121.223 -0.283 0.000 2.017 200 L HA -0.162 4.178 4.340 0.000 0.000 0.208 200 L C 2.139 178.957 176.870 -0.088 0.000 1.073 200 L CA 1.924 56.695 54.840 -0.115 0.000 0.745 200 L CB -0.806 41.200 42.059 -0.088 0.000 0.894 200 L HN 0.356 nan 8.230 nan 0.000 0.432 201 L N -1.544 119.592 121.223 -0.143 0.000 1.988 201 L HA -0.262 4.078 4.340 0.000 0.000 0.207 201 L C 2.549 179.420 176.870 0.002 0.000 1.071 201 L CA 1.389 56.179 54.840 -0.084 0.000 0.744 201 L CB -1.082 40.891 42.059 -0.143 0.000 0.893 201 L HN 0.289 nan 8.230 nan 0.000 0.433 202 H N -0.063 118.928 119.070 -0.132 0.000 2.362 202 H HA -0.248 4.308 4.556 0.000 0.000 0.294 202 H C 1.941 177.303 175.328 0.058 0.000 1.113 202 H CA 2.249 58.244 56.048 -0.087 0.000 1.253 202 H CB -0.007 29.613 29.762 -0.238 0.000 1.363 202 H HN 0.148 nan 8.280 nan 0.000 0.494 203 F N -0.562 119.438 119.950 0.082 0.000 2.187 203 F HA -0.006 4.521 4.527 0.000 0.000 0.295 203 F C 2.376 178.163 175.800 -0.022 0.000 1.091 203 F CA 0.589 58.596 58.000 0.013 0.000 1.308 203 F CB -0.869 38.139 39.000 0.014 0.000 1.030 203 F HN 0.139 nan 8.300 nan 0.000 0.487 204 L N -0.718 120.606 121.223 0.169 0.000 2.056 204 L HA -0.174 4.166 4.340 0.000 0.000 0.207 204 L C 2.022 178.922 176.870 0.050 0.000 1.078 204 L CA 1.131 56.017 54.840 0.077 0.000 0.749 204 L CB -0.730 41.354 42.059 0.042 0.000 0.901 204 L HN 0.079 nan 8.230 nan 0.000 0.433 205 M N 0.212 119.837 119.600 0.041 0.000 2.788 205 M HA 0.035 4.515 4.480 0.000 0.000 0.224 205 M C -0.113 176.202 176.300 0.025 0.000 1.078 205 M CA 0.870 56.187 55.300 0.027 0.000 1.046 205 M CB -0.340 32.272 32.600 0.020 0.000 1.690 205 M HN 0.135 nan 8.290 nan 0.000 0.532 206 I N 0.314 120.907 120.570 0.039 0.000 2.382 206 I HA 0.292 4.462 4.170 0.000 0.000 0.286 206 I C -0.319 175.819 176.117 0.035 0.000 1.002 206 I CA -0.541 60.783 61.300 0.039 0.000 1.135 206 I CB 1.298 39.332 38.000 0.055 0.000 1.288 206 I HN 0.122 nan 8.210 nan 0.000 0.448 207 R N 4.103 124.629 120.500 0.044 0.000 2.584 207 R HA 0.291 4.631 4.340 0.000 0.000 0.218 207 R C -1.274 175.059 176.300 0.056 0.000 1.396 207 R CA -0.571 55.561 56.100 0.053 0.000 1.436 207 R CB 0.371 30.705 30.300 0.056 0.000 1.468 207 R HN 0.300 nan 8.270 nan 0.000 0.776 208 K N -0.098 120.341 120.400 0.065 0.000 2.400 208 K HA 0.549 4.869 4.320 0.000 0.000 0.246 208 K C -0.487 176.177 176.600 0.105 0.000 0.995 208 K CA -0.823 55.508 56.287 0.074 0.000 0.840 208 K CB 2.030 34.573 32.500 0.071 0.000 1.293 208 K HN 0.118 nan 8.250 nan 0.000 0.445 209 Q N -0.297 119.567 119.800 0.107 0.000 2.795 209 Q HA 0.676 5.016 4.340 0.000 0.000 0.402 209 Q C -0.974 175.108 176.000 0.136 0.000 0.682 209 Q CA -0.441 55.456 55.803 0.157 0.000 0.909 209 Q CB 1.621 30.422 28.738 0.106 0.000 1.569 209 Q HN 0.695 nan 8.270 nan 0.000 0.353 210 G N 0.196 109.025 108.800 0.049 0.000 2.361 210 G HA2 0.294 4.254 3.960 0.000 0.000 0.305 210 G HA3 0.294 4.254 3.960 0.000 0.000 0.305 210 G C -1.330 173.476 174.900 -0.156 0.000 1.367 210 G CA -0.431 44.664 45.100 -0.008 0.000 0.951 210 G HN 0.598 nan 8.290 nan 0.000 0.615 211 I N 0.662 121.174 120.570 -0.097 0.000 2.732 211 I HA -0.117 4.053 4.170 0.000 0.000 0.127 211 I C 0.964 176.958 176.117 -0.205 0.000 0.882 211 I CA 1.689 62.934 61.300 -0.091 0.000 2.786 211 I CB -1.600 36.414 38.000 0.024 0.000 0.553 211 I HN 0.876 nan 8.210 nan 0.000 0.352 212 S N 1.637 117.206 115.700 -0.219 0.000 3.287 212 S HA 0.956 5.426 4.470 0.000 0.000 0.324 212 S C 0.346 174.887 174.600 -0.097 0.000 1.205 212 S CA -0.284 57.792 58.200 -0.207 0.000 1.020 212 S CB 1.518 64.479 63.200 -0.399 0.000 1.398 212 S HN 0.837 nan 8.310 nan 0.000 0.679 213 G N 0.694 109.450 108.800 -0.073 0.000 3.255 213 G HA2 0.654 4.614 3.960 0.000 0.000 0.161 213 G HA3 0.654 4.614 3.960 0.000 0.000 0.161 213 G C -2.456 172.423 174.900 -0.035 0.000 1.173 213 G CA -0.256 44.817 45.100 -0.044 0.000 1.106 213 G HN 0.686 nan 8.290 nan 0.000 0.650 214 P HA 0.000 nan 4.420 nan 0.000 0.216 214 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 214 P CB 0.000 31.692 31.700 -0.013 0.000 0.726