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 1fcv_1_A DATA FIRST_RESID 10 DATA SEQUENCE EFNVYWNVPT FMcHKYGLRF EEVSEKYGIL QNWMDKFRGE EIAILYDPGM DATA SEQUENCE FPALLKDPNG NVVARNGGVP QLGNLTKHLQ VFRDHLINQI PDKSFPGVGV DATA SEQUENCE IDFESWRPIF RQNWASLQPY KKLSVEVVRR EHPFWDDQRV EQEAKRRFEK DATA SEQUENCE YGQLFMEETL KAAKRMRPAA NWGYYAYPYc YNLTPNQPSA QcEATTMQEN DATA SEQUENCE DKMSWLFESE DVLLPSVYLR WNLTSGERVG LVGGRVKEAL RIARQMTTSR DATA SEQUENCE KKVLPYYWYK YQDRRDTDLS RADLEATLRK ITDLGADGFI IWGSSDDINT DATA SEQUENCE KAKcLQFREY LNNELGPAVK RIAL 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.716 176.600 0.193 0.000 1.382 10 E CA 0.000 56.467 56.400 0.112 0.000 0.976 10 E CB 0.000 29.736 29.700 0.061 0.000 0.812 11 F N 3.059 123.009 119.950 0.000 0.000 3.034 11 F HA 0.382 4.908 4.527 -0.002 0.000 0.371 11 F C -1.397 174.376 175.800 -0.045 0.000 1.233 11 F CA -0.305 57.699 58.000 0.006 0.000 1.134 11 F CB 0.792 39.809 39.000 0.029 0.000 1.495 11 F HN 0.290 nan 8.300 nan 0.000 0.563 12 N N 3.915 122.373 118.700 -0.403 0.000 2.421 12 N HA 0.623 5.362 4.740 -0.001 0.000 0.285 12 N C -1.332 173.768 175.510 -0.683 0.000 1.027 12 N CA -0.749 52.019 53.050 -0.470 0.000 0.918 12 N CB 2.365 40.564 38.487 -0.480 0.000 1.152 12 N HN 0.176 nan 8.380 nan 0.000 0.485 13 V N 2.487 122.027 119.914 -0.623 0.000 2.472 13 V HA 0.367 4.486 4.120 -0.001 0.000 0.290 13 V C -0.818 174.951 176.094 -0.542 0.000 1.037 13 V CA -0.531 61.359 62.300 -0.683 0.000 0.908 13 V CB 0.351 31.794 31.823 -0.634 0.000 0.985 13 V HN 0.581 nan 8.190 nan 0.000 0.454 14 Y N 2.024 122.189 120.300 -0.225 0.000 2.485 14 Y HA 0.448 4.997 4.550 -0.001 0.000 0.345 14 Y C -0.304 175.661 175.900 0.109 0.000 0.998 14 Y CA -0.588 57.488 58.100 -0.039 0.000 1.059 14 Y CB 2.036 40.454 38.460 -0.070 0.000 1.234 14 Y HN 0.683 nan 8.280 nan 0.000 0.461 15 W N 5.290 126.685 121.300 0.159 0.000 2.376 15 W HA 0.321 4.980 4.660 -0.000 0.000 0.312 15 W C -0.957 175.669 176.519 0.179 0.000 1.060 15 W CA -0.472 56.968 57.345 0.158 0.000 1.221 15 W CB 1.376 30.927 29.460 0.151 0.000 1.281 15 W HN 0.711 nan 8.180 nan 0.000 0.456 16 N N 5.221 123.844 118.700 -0.127 0.000 2.517 16 N HA 0.102 4.841 4.740 -0.001 0.000 0.285 16 N C -1.494 173.918 175.510 -0.164 0.000 1.528 16 N CA -0.023 53.010 53.050 -0.029 0.000 0.892 16 N CB 0.779 39.331 38.487 0.108 0.000 1.356 16 N HN 0.045 nan 8.380 nan 0.000 0.495 17 V N 2.764 122.254 119.914 -0.706 0.000 2.439 17 V HA 0.338 4.457 4.120 -0.001 0.000 0.282 17 V C -1.766 174.120 176.094 -0.346 0.000 1.039 17 V CA -1.337 60.522 62.300 -0.735 0.000 0.913 17 V CB 1.507 32.567 31.823 -1.271 0.000 0.983 17 V HN 0.202 nan 8.190 nan 0.000 0.460 18 P HA 0.065 nan 4.420 nan 0.000 0.225 18 P C 0.914 177.856 177.300 -0.597 0.000 1.768 18 P CA -0.061 62.777 63.100 -0.438 0.000 0.943 18 P CB -0.403 30.841 31.700 -0.760 0.000 1.936 19 T N -3.041 111.322 114.554 -0.318 0.000 3.155 19 T HA -0.134 4.216 4.350 -0.001 0.000 0.264 19 T C 1.353 175.782 174.700 -0.451 0.000 1.160 19 T CA 0.155 62.027 62.100 -0.380 0.000 1.075 19 T CB -1.274 67.365 68.868 -0.382 0.000 0.921 19 T HN 0.195 nan 8.240 nan 0.000 0.533 20 F N 1.192 120.846 119.950 -0.493 0.000 2.216 20 F HA 0.106 4.632 4.527 -0.001 0.000 0.300 20 F C 2.014 177.479 175.800 -0.558 0.000 1.085 20 F CA 0.331 57.817 58.000 -0.857 0.000 1.326 20 F CB -1.018 37.785 39.000 -0.330 0.000 1.027 20 F HN -0.002 nan 8.300 nan 0.000 0.497 21 M N 0.373 119.266 119.600 -1.177 0.000 2.346 21 M HA -0.177 4.302 4.480 -0.001 0.000 0.263 21 M C 1.588 177.706 176.300 -0.304 0.000 1.064 21 M CA 0.987 55.853 55.300 -0.722 0.000 1.083 21 M CB -1.683 30.488 32.600 -0.714 0.000 1.399 21 M HN 0.427 nan 8.290 nan 0.000 0.435 22 c N -1.828 116.678 118.600 -0.157 0.000 2.906 22 c HA 0.097 4.666 4.570 -0.001 0.000 0.274 22 c C 2.186 176.418 174.090 0.236 0.000 1.257 22 c CA -0.471 55.970 56.329 0.188 0.000 1.695 22 c CB -1.639 41.161 42.510 0.483 0.000 1.958 22 c HN 0.555 nan 8.230 nan 0.000 0.619 23 H N 2.186 121.294 119.070 0.062 0.000 2.389 23 H HA -0.138 4.417 4.556 -0.001 0.000 0.299 23 H C 2.287 177.593 175.328 -0.036 0.000 1.081 23 H CA 1.369 57.453 56.048 0.059 0.000 1.345 23 H CB 0.063 29.877 29.762 0.086 0.000 1.393 23 H HN 0.589 nan 8.280 nan 0.000 0.520 24 K N 0.850 121.206 120.400 -0.072 0.000 2.281 24 K HA -0.177 4.143 4.320 -0.001 0.000 0.203 24 K C 0.510 176.984 176.600 -0.210 0.000 1.046 24 K CA 1.627 57.784 56.287 -0.217 0.000 0.938 24 K CB -0.167 32.084 32.500 -0.414 0.000 0.737 24 K HN 0.466 nan 8.250 nan 0.000 0.458 25 Y N -0.033 120.320 120.300 0.089 0.000 2.458 25 Y HA 0.287 4.836 4.550 -0.002 0.000 0.256 25 Y C 1.328 177.261 175.900 0.054 0.000 1.159 25 Y CA -0.218 57.920 58.100 0.064 0.000 1.261 25 Y CB 1.153 39.651 38.460 0.064 0.000 1.119 25 Y HN 0.322 nan 8.280 nan 0.000 0.524 26 G N 0.797 109.691 108.800 0.156 0.000 2.176 26 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.253 26 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.253 26 G C -0.131 174.814 174.900 0.075 0.000 0.979 26 G CA -0.212 44.942 45.100 0.090 0.000 0.641 26 G HN 0.247 nan 8.290 nan 0.000 0.530 27 L N 0.825 122.136 121.223 0.146 0.000 2.282 27 L HA 0.455 4.794 4.340 -0.001 0.000 0.287 27 L C 1.519 178.516 176.870 0.212 0.000 1.075 27 L CA -0.634 54.244 54.840 0.063 0.000 0.839 27 L CB 0.791 42.916 42.059 0.110 0.000 1.219 27 L HN 0.091 nan 8.230 nan 0.000 0.434 28 R N 2.689 123.222 120.500 0.054 0.000 2.393 28 R HA 0.160 4.499 4.340 -0.001 0.000 0.244 28 R C -0.126 176.343 176.300 0.282 0.000 0.920 28 R CA -0.313 55.852 56.100 0.108 0.000 1.076 28 R CB 0.117 30.306 30.300 -0.185 0.000 1.119 28 R HN 0.496 nan 8.270 nan 0.000 0.524 29 F N 1.302 121.301 119.950 0.082 0.000 3.056 29 F HA -0.275 4.251 4.527 -0.001 0.000 0.266 29 F C 0.870 176.613 175.800 -0.096 0.000 0.957 29 F CA 0.909 58.916 58.000 0.012 0.000 0.894 29 F CB -1.695 37.360 39.000 0.092 0.000 0.832 29 F HN 0.177 nan 8.300 nan 0.000 0.745 30 E N 0.648 120.833 120.200 -0.026 0.000 2.209 30 E HA -0.233 4.116 4.350 -0.001 0.000 0.196 30 E C 2.114 178.642 176.600 -0.119 0.000 0.993 30 E CA 1.305 57.661 56.400 -0.073 0.000 0.819 30 E CB -0.264 29.381 29.700 -0.092 0.000 0.745 30 E HN 0.712 nan 8.360 nan 0.000 0.477 31 E N 1.407 121.518 120.200 -0.149 0.000 2.338 31 E HA -0.123 4.226 4.350 -0.001 0.000 0.197 31 E C 1.930 178.392 176.600 -0.231 0.000 1.007 31 E CA 0.745 57.007 56.400 -0.230 0.000 0.849 31 E CB -0.362 29.194 29.700 -0.240 0.000 0.774 31 E HN 0.214 nan 8.360 nan 0.000 0.506 32 V N 2.267 122.073 119.914 -0.181 0.000 2.252 32 V HA -0.318 3.801 4.120 -0.001 0.000 0.249 32 V C 2.748 178.754 176.094 -0.147 0.000 1.056 32 V CA 2.637 64.785 62.300 -0.253 0.000 1.022 32 V CB -0.661 30.714 31.823 -0.747 0.000 0.641 32 V HN 0.549 nan 8.190 nan 0.000 0.445 33 S N -1.390 114.222 115.700 -0.146 0.000 2.468 33 S HA 0.000 4.470 4.470 -0.001 0.000 0.226 33 S C 1.743 176.276 174.600 -0.110 0.000 1.051 33 S CA 0.556 58.702 58.200 -0.091 0.000 0.943 33 S CB -0.193 62.978 63.200 -0.048 0.000 0.810 33 S HN 0.637 nan 8.310 nan 0.000 0.509 34 E N 1.696 121.812 120.200 -0.139 0.000 2.150 34 E HA -0.050 4.299 4.350 -0.001 0.000 0.193 34 E C 1.789 178.260 176.600 -0.215 0.000 0.985 34 E CA 1.080 57.392 56.400 -0.147 0.000 0.814 34 E CB 0.026 29.647 29.700 -0.132 0.000 0.752 34 E HN 0.638 nan 8.360 nan 0.000 0.466 35 K N -0.894 119.282 120.400 -0.372 0.000 2.387 35 K HA 0.087 4.406 4.320 -0.001 0.000 0.197 35 K C 1.125 177.426 176.600 -0.497 0.000 1.127 35 K CA 0.254 56.233 56.287 -0.512 0.000 0.950 35 K CB 0.350 32.362 32.500 -0.813 0.000 1.017 35 K HN 0.134 nan 8.250 nan 0.000 0.519 36 Y N 0.946 121.202 120.300 -0.073 0.000 2.457 36 Y HA 0.228 4.777 4.550 -0.001 0.000 0.263 36 Y C 1.188 177.059 175.900 -0.048 0.000 1.164 36 Y CA -0.047 58.019 58.100 -0.057 0.000 1.274 36 Y CB 0.725 39.148 38.460 -0.062 0.000 1.097 36 Y HN 0.228 nan 8.280 nan 0.000 0.523 37 G N 1.721 110.530 108.800 0.016 0.000 2.225 37 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.267 37 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.267 37 G C 0.016 174.905 174.900 -0.019 0.000 1.024 37 G CA 0.097 45.194 45.100 -0.006 0.000 0.784 37 G HN 0.406 nan 8.290 nan 0.000 0.507 38 I N 0.734 121.299 120.570 -0.009 0.000 2.441 38 I HA 0.219 4.388 4.170 -0.001 0.000 0.287 38 I C 1.324 177.411 176.117 -0.050 0.000 1.049 38 I CA -0.735 60.546 61.300 -0.032 0.000 1.381 38 I CB 0.875 38.904 38.000 0.048 0.000 1.409 38 I HN -0.032 nan 8.210 nan 0.000 0.523 39 L N 6.797 127.939 121.223 -0.136 0.000 2.513 39 L HA 0.079 4.418 4.340 -0.001 0.000 0.272 39 L C 0.157 177.083 176.870 0.095 0.000 1.187 39 L CA 0.560 55.347 54.840 -0.088 0.000 0.895 39 L CB 0.012 41.898 42.059 -0.289 0.000 1.147 39 L HN 0.655 nan 8.230 nan 0.000 0.483 40 Q N 3.321 123.195 119.800 0.123 0.000 2.347 40 Q HA 0.292 4.631 4.340 -0.001 0.000 0.271 40 Q C -0.942 175.190 176.000 0.219 0.000 1.064 40 Q CA -0.977 54.946 55.803 0.200 0.000 0.800 40 Q CB 1.927 30.723 28.738 0.097 0.000 1.304 40 Q HN 0.535 nan 8.270 nan 0.000 0.438 41 N N 2.322 121.181 118.700 0.264 0.000 2.458 41 N HA -0.046 4.693 4.740 -0.001 0.000 0.258 41 N C -0.758 174.923 175.510 0.285 0.000 1.219 41 N CA 0.172 53.380 53.050 0.263 0.000 0.902 41 N CB 0.286 38.916 38.487 0.239 0.000 1.076 41 N HN 0.559 nan 8.380 nan 0.000 0.455 42 W N 4.176 125.533 121.300 0.095 0.000 2.409 42 W HA -0.090 4.569 4.660 -0.001 0.000 0.338 42 W C 0.896 177.467 176.519 0.087 0.000 1.273 42 W CA 0.515 57.904 57.345 0.073 0.000 1.299 42 W CB -0.038 29.454 29.460 0.054 0.000 1.192 42 W HN 0.637 nan 8.180 nan 0.000 0.565 43 M N 4.127 123.482 119.600 -0.407 0.000 2.899 43 M HA -0.378 4.101 4.480 -0.001 0.000 0.195 43 M C 0.742 176.985 176.300 -0.094 0.000 0.603 43 M CA 1.598 56.633 55.300 -0.442 0.000 0.712 43 M CB -1.625 30.538 32.600 -0.729 0.000 2.569 43 M HN 0.673 nan 8.290 nan 0.000 0.406 44 D N 0.806 121.262 120.400 0.092 0.000 2.911 44 D HA -0.152 4.487 4.640 -0.001 0.000 0.227 44 D C -0.001 176.560 176.300 0.436 0.000 1.164 44 D CA 1.645 55.835 54.000 0.317 0.000 0.782 44 D CB -0.150 40.909 40.800 0.431 0.000 1.094 44 D HN 0.616 nan 8.370 nan 0.000 0.425 45 K N -0.411 120.163 120.400 0.291 0.000 2.414 45 K HA 0.078 4.397 4.320 -0.001 0.000 0.272 45 K C 1.259 178.040 176.600 0.302 0.000 0.993 45 K CA -0.450 55.992 56.287 0.257 0.000 0.964 45 K CB 0.209 32.800 32.500 0.152 0.000 0.925 45 K HN -0.011 nan 8.250 nan 0.000 0.487 46 F N 2.536 122.509 119.950 0.038 0.000 2.046 46 F HA -0.151 4.375 4.527 -0.002 0.000 0.297 46 F C 0.716 176.531 175.800 0.024 0.000 1.123 46 F CA 1.661 59.689 58.000 0.046 0.000 1.199 46 F CB 0.162 39.069 39.000 -0.156 0.000 0.972 46 F HN 0.375 nan 8.300 nan 0.000 0.474 47 R N -0.513 119.955 120.500 -0.053 0.000 2.407 47 R HA 0.541 4.880 4.340 -0.001 0.000 0.303 47 R C 0.017 176.273 176.300 -0.073 0.000 0.981 47 R CA 0.107 56.095 56.100 -0.186 0.000 0.905 47 R CB 1.256 31.419 30.300 -0.228 0.000 1.099 47 R HN 0.378 nan 8.270 nan 0.000 0.459 48 G N 0.738 109.501 108.800 -0.062 0.000 2.677 48 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.283 48 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.283 48 G C -0.058 174.909 174.900 0.112 0.000 1.221 48 G CA -0.466 44.661 45.100 0.044 0.000 0.851 48 G HN 0.516 nan 8.290 nan 0.000 0.504 49 E N 0.245 120.575 120.200 0.217 0.000 2.427 49 E HA 0.012 4.361 4.350 -0.001 0.000 0.196 49 E C 0.997 177.774 176.600 0.294 0.000 1.028 49 E CA 1.034 57.620 56.400 0.309 0.000 0.864 49 E CB 0.209 30.015 29.700 0.176 0.000 0.813 49 E HN 0.420 nan 8.360 nan 0.000 0.514 50 E N 0.584 120.942 120.200 0.264 0.000 2.132 50 E HA 0.311 4.660 4.350 -0.001 0.000 0.193 50 E C 1.031 177.744 176.600 0.188 0.000 0.951 50 E CA 0.182 56.732 56.400 0.249 0.000 0.843 50 E CB 0.985 30.863 29.700 0.298 0.000 0.807 50 E HN 0.260 nan 8.360 nan 0.000 0.467 51 I N -0.795 119.876 120.570 0.169 0.000 2.913 51 I HA 0.530 4.700 4.170 -0.001 0.000 0.302 51 I C -2.000 174.085 176.117 -0.053 0.000 1.246 51 I CA -0.917 60.404 61.300 0.035 0.000 1.010 51 I CB 2.143 40.101 38.000 -0.071 0.000 1.259 51 I HN -0.053 nan 8.210 nan 0.000 0.434 52 A N 7.233 129.982 122.820 -0.119 0.000 2.465 52 A HA 0.635 4.954 4.320 -0.001 0.000 0.292 52 A C -1.756 175.683 177.584 -0.243 0.000 1.041 52 A CA -0.374 51.495 52.037 -0.281 0.000 0.718 52 A CB 1.268 20.032 19.000 -0.393 0.000 1.266 52 A HN 0.717 nan 8.150 nan 0.000 0.403 53 I N 2.806 123.155 120.570 -0.369 0.000 2.460 53 I HA 0.623 4.792 4.170 -0.001 0.000 0.298 53 I C -1.277 174.634 176.117 -0.343 0.000 0.989 53 I CA -1.277 59.833 61.300 -0.316 0.000 1.173 53 I CB 1.262 39.045 38.000 -0.361 0.000 1.338 53 I HN 0.604 nan 8.210 nan 0.000 0.456 54 L N 8.204 129.329 121.223 -0.163 0.000 2.294 54 L HA 0.383 4.722 4.340 -0.001 0.000 0.283 54 L C -1.179 175.708 176.870 0.029 0.000 1.015 54 L CA -0.587 54.241 54.840 -0.020 0.000 0.831 54 L CB 0.836 43.011 42.059 0.192 0.000 1.217 54 L HN 0.552 nan 8.230 nan 0.000 0.420 55 Y N 2.039 122.446 120.300 0.179 0.000 2.436 55 Y HA 0.003 4.553 4.550 -0.000 0.000 0.343 55 Y C 0.778 176.808 175.900 0.217 0.000 1.008 55 Y CA -0.472 57.726 58.100 0.164 0.000 1.241 55 Y CB 0.594 39.144 38.460 0.149 0.000 1.153 55 Y HN 0.637 nan 8.280 nan 0.000 0.521 56 D N 3.110 123.756 120.400 0.409 0.000 2.740 56 D HA -0.160 4.479 4.640 -0.001 0.000 0.231 56 D C -2.455 174.148 176.300 0.506 0.000 1.194 56 D CA -0.160 54.102 54.000 0.437 0.000 0.673 56 D CB -0.062 40.933 40.800 0.326 0.000 0.995 56 D HN 0.224 nan 8.370 nan 0.000 0.411 57 P HA 0.490 nan 4.420 nan 0.000 0.276 57 P C 1.120 178.762 177.300 0.571 0.000 1.252 57 P CA 0.621 64.066 63.100 0.575 0.000 0.802 57 P CB 0.986 33.040 31.700 0.591 0.000 1.035 58 G N 0.747 109.782 108.800 0.391 0.000 2.539 58 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.256 58 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.256 58 G C -0.304 174.757 174.900 0.268 0.000 1.233 58 G CA 0.205 45.393 45.100 0.146 0.000 0.936 58 G HN 0.682 nan 8.290 nan 0.000 0.571 59 M N 0.211 120.059 119.600 0.413 0.000 3.053 59 M HA 0.463 4.942 4.480 -0.001 0.000 0.293 59 M C -0.463 175.969 176.300 0.219 0.000 1.470 59 M CA -0.399 55.081 55.300 0.299 0.000 0.582 59 M CB 0.029 32.749 32.600 0.201 0.000 1.435 59 M HN 0.363 nan 8.290 nan 0.000 0.451 60 F N 2.736 122.783 119.950 0.161 0.000 2.607 60 F HA 0.145 4.672 4.527 -0.001 0.000 0.374 60 F C -1.663 174.167 175.800 0.050 0.000 1.104 60 F CA -0.702 57.232 58.000 -0.110 0.000 1.296 60 F CB 0.291 39.269 39.000 -0.037 0.000 1.085 60 F HN 0.280 nan 8.300 nan 0.000 0.584 61 P HA 0.252 nan 4.420 nan 0.000 0.267 61 P C -1.014 176.600 177.300 0.524 0.000 1.205 61 P CA 0.139 63.378 63.100 0.232 0.000 0.765 61 P CB 0.881 32.567 31.700 -0.024 0.000 0.828 62 A N 3.325 126.400 122.820 0.424 0.000 2.599 62 A HA 0.688 5.007 4.320 -0.001 0.000 0.290 62 A C -1.699 176.084 177.584 0.332 0.000 1.101 62 A CA -0.673 51.679 52.037 0.526 0.000 0.674 62 A CB 0.888 20.123 19.000 0.393 0.000 1.277 62 A HN 0.391 nan 8.150 nan 0.000 0.419 63 L N 1.275 122.660 121.223 0.270 0.000 2.294 63 L HA 0.555 4.894 4.340 -0.001 0.000 0.283 63 L C -0.806 176.099 176.870 0.059 0.000 1.015 63 L CA -0.131 54.724 54.840 0.025 0.000 0.831 63 L CB 0.994 42.877 42.059 -0.293 0.000 1.217 63 L HN 0.592 nan 8.230 nan 0.000 0.420 64 L N 3.292 124.548 121.223 0.056 0.000 2.286 64 L HA 0.642 4.981 4.340 -0.001 0.000 0.265 64 L C -0.357 176.530 176.870 0.028 0.000 1.012 64 L CA -0.862 54.012 54.840 0.056 0.000 0.818 64 L CB 2.225 44.329 42.059 0.076 0.000 1.337 64 L HN 0.454 nan 8.230 nan 0.000 0.438 65 K N 0.638 121.055 120.400 0.028 0.000 2.443 65 K HA 0.295 4.614 4.320 -0.001 0.000 0.252 65 K C -1.439 175.173 176.600 0.021 0.000 0.933 65 K CA -0.722 55.575 56.287 0.017 0.000 0.792 65 K CB 1.669 34.175 32.500 0.010 0.000 1.185 65 K HN 0.436 nan 8.250 nan 0.000 0.425 66 D N 4.314 124.724 120.400 0.017 0.000 2.361 66 D HA 0.039 4.678 4.640 -0.001 0.000 0.239 66 D C -1.591 174.717 176.300 0.015 0.000 1.200 66 D CA -1.627 52.384 54.000 0.018 0.000 0.915 66 D CB 0.794 41.602 40.800 0.014 0.000 1.170 66 D HN 0.353 nan 8.370 nan 0.000 0.444 67 P HA -0.082 nan 4.420 nan 0.000 0.219 67 P C 0.919 178.224 177.300 0.009 0.000 1.150 67 P CA 0.867 63.975 63.100 0.012 0.000 0.814 67 P CB 0.338 32.045 31.700 0.013 0.000 0.787 68 N N -0.381 118.324 118.700 0.009 0.000 2.018 68 N HA -0.142 4.597 4.740 -0.001 0.000 0.196 68 N C 1.691 177.204 175.510 0.005 0.000 1.043 68 N CA 2.382 55.436 53.050 0.007 0.000 0.856 68 N CB -0.820 37.671 38.487 0.007 0.000 1.042 68 N HN 0.304 nan 8.380 nan 0.000 0.423 69 G N -1.079 107.724 108.800 0.005 0.000 2.273 69 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.162 69 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.162 69 G C -0.456 174.443 174.900 -0.002 0.000 1.006 69 G CA -0.465 44.636 45.100 0.002 0.000 0.704 69 G HN 0.214 nan 8.290 nan 0.000 0.487 70 N N 0.882 119.582 118.700 0.000 0.000 2.520 70 N HA 0.423 5.162 4.740 -0.001 0.000 0.273 70 N C 0.392 175.900 175.510 -0.002 0.000 1.155 70 N CA -0.071 52.978 53.050 -0.002 0.000 0.967 70 N CB 1.897 40.384 38.487 -0.000 0.000 1.092 70 N HN 0.090 nan 8.380 nan 0.000 0.457 71 V N 2.179 122.086 119.914 -0.010 0.000 2.508 71 V HA 0.140 4.259 4.120 -0.001 0.000 0.281 71 V C 0.479 176.570 176.094 -0.005 0.000 1.041 71 V CA -0.625 61.666 62.300 -0.015 0.000 1.016 71 V CB 0.733 32.536 31.823 -0.034 0.000 0.984 71 V HN 0.427 nan 8.190 nan 0.000 0.478 72 V N 2.649 122.567 119.914 0.007 0.000 2.435 72 V HA 0.880 5.000 4.120 -0.001 0.000 0.290 72 V C 0.327 176.438 176.094 0.028 0.000 1.030 72 V CA -0.852 61.461 62.300 0.021 0.000 0.881 72 V CB 1.381 33.225 31.823 0.035 0.000 0.983 72 V HN 0.913 nan 8.190 nan 0.000 0.445 73 A N 4.613 127.449 122.820 0.028 0.000 2.582 73 A HA 0.501 4.820 4.320 -0.001 0.000 0.336 73 A C 0.481 178.105 177.584 0.067 0.000 1.445 73 A CA -0.592 51.470 52.037 0.041 0.000 0.997 73 A CB -0.131 18.881 19.000 0.020 0.000 1.148 73 A HN 0.932 nan 8.150 nan 0.000 0.514 74 R N 2.688 123.248 120.500 0.100 0.000 2.484 74 R HA 0.010 4.350 4.340 -0.001 0.000 0.293 74 R C 0.554 176.924 176.300 0.117 0.000 1.023 74 R CA 0.483 56.653 56.100 0.116 0.000 1.037 74 R CB -0.194 30.199 30.300 0.155 0.000 0.951 74 R HN 0.929 nan 8.270 nan 0.000 0.418 75 N N 2.949 121.707 118.700 0.096 0.000 2.707 75 N HA -0.289 4.450 4.740 -0.001 0.000 0.253 75 N C 0.417 175.957 175.510 0.050 0.000 0.998 75 N CA 0.610 53.711 53.050 0.085 0.000 0.751 75 N CB -0.611 37.946 38.487 0.116 0.000 0.920 75 N HN 1.035 nan 8.380 nan 0.000 0.539 76 G N -1.604 107.218 108.800 0.036 0.000 2.313 76 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.215 76 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.215 76 G C 1.083 175.996 174.900 0.021 0.000 1.023 76 G CA 0.814 45.918 45.100 0.006 0.000 0.626 76 G HN 1.584 nan 8.290 nan 0.000 0.503 77 G N -1.243 107.601 108.800 0.073 0.000 3.757 77 G HA2 0.025 3.984 3.960 -0.001 0.000 0.215 77 G HA3 0.025 3.984 3.960 -0.001 0.000 0.215 77 G C 1.158 176.177 174.900 0.198 0.000 1.411 77 G CA 2.126 47.295 45.100 0.116 0.000 0.896 77 G HN 2.299 nan 8.290 nan 0.000 0.581 78 V N -1.311 118.649 119.914 0.077 0.000 2.732 78 V HA 0.769 4.888 4.120 -0.001 0.000 0.310 78 V C -0.694 175.252 176.094 -0.248 0.000 1.053 78 V CA -1.097 61.207 62.300 0.007 0.000 0.957 78 V CB 1.640 33.548 31.823 0.142 0.000 1.018 78 V HN 0.197 nan 8.190 nan 0.000 0.452 79 P HA -0.218 nan 4.420 nan 0.000 0.216 79 P C 1.604 178.690 177.300 -0.357 0.000 1.153 79 P CA 1.899 64.584 63.100 -0.693 0.000 0.858 79 P CB -0.000 31.046 31.700 -1.090 0.000 0.789 80 Q N -0.347 119.273 119.800 -0.301 0.000 2.364 80 Q HA -0.084 4.255 4.340 -0.001 0.000 0.209 80 Q C 1.878 177.628 176.000 -0.416 0.000 0.977 80 Q CA 1.224 56.757 55.803 -0.449 0.000 0.885 80 Q CB -1.106 27.474 28.738 -0.262 0.000 0.941 80 Q HN 0.351 nan 8.270 nan 0.000 0.464 81 L N 0.605 121.687 121.223 -0.234 0.000 2.585 81 L HA 0.284 4.624 4.340 -0.001 0.000 0.226 81 L C 1.117 177.929 176.870 -0.098 0.000 1.113 81 L CA 0.062 54.809 54.840 -0.156 0.000 0.876 81 L CB 0.072 42.075 42.059 -0.095 0.000 1.072 81 L HN 0.125 nan 8.230 nan 0.000 0.468 82 G N -0.102 108.647 108.800 -0.085 0.000 2.507 82 G HA2 0.024 3.983 3.960 -0.001 0.000 0.271 82 G HA3 0.024 3.983 3.960 -0.001 0.000 0.271 82 G C -0.330 174.710 174.900 0.234 0.000 1.189 82 G CA -0.326 44.806 45.100 0.053 0.000 0.859 82 G HN 0.031 nan 8.290 nan 0.000 0.542 83 N N 1.560 120.407 118.700 0.244 0.000 2.521 83 N HA 0.076 4.815 4.740 -0.001 0.000 0.236 83 N C 1.395 177.043 175.510 0.231 0.000 1.067 83 N CA -0.421 52.740 53.050 0.185 0.000 0.939 83 N CB 1.021 39.566 38.487 0.098 0.000 1.201 83 N HN 0.430 nan 8.380 nan 0.000 0.511 84 L N 2.949 124.218 121.223 0.076 0.000 2.012 84 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 84 L C 2.254 179.029 176.870 -0.159 0.000 1.073 84 L CA 1.884 56.526 54.840 -0.331 0.000 0.748 84 L CB -0.326 41.451 42.059 -0.471 0.000 0.891 84 L HN 0.664 nan 8.230 nan 0.000 0.431 85 T N -2.225 112.278 114.554 -0.085 0.000 2.951 85 T HA -0.248 4.102 4.350 -0.001 0.000 0.268 85 T C 1.937 176.611 174.700 -0.043 0.000 1.073 85 T CA 1.459 63.514 62.100 -0.075 0.000 1.134 85 T CB -0.208 68.624 68.868 -0.059 0.000 0.884 85 T HN 0.316 nan 8.240 nan 0.000 0.479 86 K N -0.216 120.188 120.400 0.006 0.000 2.097 86 K HA -0.172 4.147 4.320 -0.001 0.000 0.205 86 K C 2.350 178.973 176.600 0.038 0.000 1.050 86 K CA 1.191 57.492 56.287 0.023 0.000 0.938 86 K CB -0.434 32.098 32.500 0.053 0.000 0.718 86 K HN 0.681 nan 8.250 nan 0.000 0.442 87 H N 0.756 119.811 119.070 -0.026 0.000 2.321 87 H HA -0.092 4.464 4.556 -0.001 0.000 0.300 87 H C 1.967 177.228 175.328 -0.111 0.000 1.087 87 H CA 1.533 57.547 56.048 -0.057 0.000 1.319 87 H CB 0.037 29.785 29.762 -0.023 0.000 1.379 87 H HN 0.178 nan 8.280 nan 0.000 0.501 88 L N 0.665 121.716 121.223 -0.287 0.000 2.201 88 L HA -0.164 4.175 4.340 -0.001 0.000 0.212 88 L C 2.774 179.540 176.870 -0.174 0.000 1.105 88 L CA 0.901 55.559 54.840 -0.304 0.000 0.775 88 L CB -0.256 41.668 42.059 -0.225 0.000 0.913 88 L HN 0.414 nan 8.230 nan 0.000 0.440 89 Q N -0.580 119.138 119.800 -0.136 0.000 2.083 89 Q HA -0.133 4.206 4.340 -0.001 0.000 0.198 89 Q C 2.342 178.243 176.000 -0.166 0.000 0.969 89 Q CA 1.233 56.965 55.803 -0.118 0.000 0.838 89 Q CB -0.320 28.367 28.738 -0.084 0.000 0.900 89 Q HN 0.316 nan 8.270 nan 0.000 0.436 90 V N 1.020 120.818 119.914 -0.193 0.000 2.343 90 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 90 V C 2.011 177.834 176.094 -0.453 0.000 1.051 90 V CA 1.877 63.983 62.300 -0.325 0.000 1.036 90 V CB -0.676 30.996 31.823 -0.251 0.000 0.654 90 V HN 0.294 nan 8.190 nan 0.000 0.451 91 F N 1.525 121.189 119.950 -0.477 0.000 2.095 91 F HA -0.184 4.342 4.527 -0.002 0.000 0.298 91 F C 2.597 178.240 175.800 -0.262 0.000 1.104 91 F CA 1.759 59.510 58.000 -0.414 0.000 1.232 91 F CB -0.299 38.335 39.000 -0.610 0.000 0.987 91 F HN -0.014 nan 8.300 nan 0.000 0.475 92 R N 0.131 120.446 120.500 -0.309 0.000 2.115 92 R HA -0.129 4.210 4.340 -0.001 0.000 0.230 92 R C 1.664 177.813 176.300 -0.252 0.000 1.111 92 R CA 1.468 57.391 56.100 -0.294 0.000 0.976 92 R CB -0.588 29.627 30.300 -0.142 0.000 0.870 92 R HN 0.382 nan 8.270 nan 0.000 0.445 93 D N -0.342 119.932 120.400 -0.210 0.000 2.194 93 D HA -0.078 4.561 4.640 -0.001 0.000 0.204 93 D C 1.731 178.037 176.300 0.010 0.000 0.964 93 D CA 0.980 54.919 54.000 -0.101 0.000 0.846 93 D CB -0.233 40.524 40.800 -0.072 0.000 0.962 93 D HN 0.258 nan 8.370 nan 0.000 0.490 94 H N 1.145 120.109 119.070 -0.177 0.000 2.270 94 H HA -0.037 4.518 4.556 -0.002 0.000 0.299 94 H C 2.315 177.515 175.328 -0.214 0.000 1.077 94 H CA 0.495 56.447 56.048 -0.161 0.000 1.294 94 H CB -0.888 28.791 29.762 -0.138 0.000 1.371 94 H HN 0.064 nan 8.280 nan 0.000 0.491 95 L N 0.140 121.220 121.223 -0.238 0.000 2.021 95 L HA -0.224 4.116 4.340 -0.001 0.000 0.215 95 L C 2.388 179.172 176.870 -0.143 0.000 1.074 95 L CA 1.347 56.023 54.840 -0.274 0.000 0.760 95 L CB -0.480 41.270 42.059 -0.515 0.000 0.889 95 L HN 0.214 nan 8.230 nan 0.000 0.433 96 I N -0.155 120.340 120.570 -0.124 0.000 2.145 96 I HA -0.402 3.767 4.170 -0.001 0.000 0.244 96 I C 2.073 178.156 176.117 -0.057 0.000 1.075 96 I CA 1.728 62.985 61.300 -0.071 0.000 1.332 96 I CB -0.404 37.562 38.000 -0.057 0.000 1.033 96 I HN 0.468 nan 8.210 nan 0.000 0.410 97 N N -0.078 118.592 118.700 -0.050 0.000 2.290 97 N HA -0.114 4.625 4.740 -0.001 0.000 0.179 97 N C 1.821 177.290 175.510 -0.068 0.000 1.016 97 N CA 0.857 53.879 53.050 -0.047 0.000 0.871 97 N CB -0.229 38.238 38.487 -0.034 0.000 0.987 97 N HN 0.398 nan 8.380 nan 0.000 0.431 98 Q N 0.348 120.099 119.800 -0.083 0.000 2.079 98 Q HA 0.053 4.392 4.340 -0.001 0.000 0.200 98 Q C 0.501 176.413 176.000 -0.147 0.000 0.974 98 Q CA 0.854 56.595 55.803 -0.103 0.000 0.840 98 Q CB 0.336 29.020 28.738 -0.091 0.000 0.898 98 Q HN 0.392 nan 8.270 nan 0.000 0.430 99 I N 2.183 122.662 120.570 -0.151 0.000 2.750 99 I HA 0.105 4.274 4.170 -0.001 0.000 0.279 99 I C -1.740 174.303 176.117 -0.123 0.000 1.206 99 I CA -1.395 59.767 61.300 -0.230 0.000 1.101 99 I CB 1.528 39.325 38.000 -0.339 0.000 1.431 99 I HN -0.089 nan 8.210 nan 0.000 0.551 100 P HA -0.154 nan 4.420 nan 0.000 0.219 100 P C 0.387 177.678 177.300 -0.015 0.000 1.146 100 P CA 1.161 64.234 63.100 -0.043 0.000 0.808 100 P CB 0.190 31.869 31.700 -0.034 0.000 0.779 101 D N 0.397 120.792 120.400 -0.009 0.000 2.336 101 D HA 0.040 4.679 4.640 -0.001 0.000 0.249 101 D C 1.098 177.452 176.300 0.089 0.000 1.213 101 D CA -0.067 53.955 54.000 0.038 0.000 0.870 101 D CB 0.689 41.525 40.800 0.060 0.000 1.076 101 D HN -0.060 nan 8.370 nan 0.000 0.483 102 K N 1.186 121.630 120.400 0.073 0.000 2.211 102 K HA -0.069 4.251 4.320 -0.001 0.000 0.204 102 K C 1.240 177.908 176.600 0.112 0.000 1.047 102 K CA 0.853 57.193 56.287 0.088 0.000 0.935 102 K CB 0.191 32.723 32.500 0.053 0.000 0.728 102 K HN 0.195 nan 8.250 nan 0.000 0.452 103 S N 0.744 116.504 115.700 0.100 0.000 2.597 103 S HA 0.066 4.535 4.470 -0.001 0.000 0.224 103 S C -0.088 174.573 174.600 0.102 0.000 0.955 103 S CA -0.582 57.665 58.200 0.080 0.000 0.933 103 S CB -0.238 62.986 63.200 0.040 0.000 0.788 103 S HN 0.247 nan 8.310 nan 0.000 0.488 104 F N 5.284 125.231 119.950 -0.005 0.000 2.549 104 F HA 0.093 4.619 4.527 -0.002 0.000 0.400 104 F C -1.758 174.012 175.800 -0.050 0.000 1.011 104 F CA -1.876 56.106 58.000 -0.030 0.000 1.148 104 F CB 0.781 39.763 39.000 -0.031 0.000 0.993 104 F HN 0.057 nan 8.300 nan 0.000 0.540 105 P HA 0.211 nan 4.420 nan 0.000 0.274 105 P C 0.549 177.442 177.300 -0.679 0.000 1.352 105 P CA 0.215 63.024 63.100 -0.484 0.000 0.947 105 P CB 0.391 31.966 31.700 -0.208 0.000 1.437 106 G N 0.580 108.691 108.800 -1.148 0.000 2.516 106 G HA2 0.306 4.265 3.960 -0.001 0.000 0.276 106 G HA3 0.306 4.265 3.960 -0.001 0.000 0.276 106 G C -0.511 173.955 174.900 -0.724 0.000 1.390 106 G CA -0.324 44.365 45.100 -0.685 0.000 1.050 106 G HN -0.063 nan 8.290 nan 0.000 0.519 107 V N 0.383 120.026 119.914 -0.451 0.000 2.488 107 V HA 0.516 4.636 4.120 -0.001 0.000 0.277 107 V C 0.945 176.840 176.094 -0.332 0.000 1.046 107 V CA 0.134 62.164 62.300 -0.449 0.000 0.986 107 V CB 0.757 32.247 31.823 -0.555 0.000 0.989 107 V HN 0.852 nan 8.190 nan 0.000 0.475 108 G N 3.943 112.418 108.800 -0.543 0.000 2.437 108 G HA2 0.571 4.531 3.960 -0.001 0.000 0.315 108 G HA3 0.571 4.531 3.960 -0.001 0.000 0.315 108 G C -1.024 173.706 174.900 -0.284 0.000 1.210 108 G CA -0.337 44.314 45.100 -0.748 0.000 0.943 108 G HN 0.543 nan 8.290 nan 0.000 0.471 109 V N 4.183 124.081 119.914 -0.026 0.000 2.378 109 V HA 0.345 4.464 4.120 -0.001 0.000 0.288 109 V C -0.303 175.889 176.094 0.163 0.000 1.016 109 V CA -0.635 61.730 62.300 0.109 0.000 0.840 109 V CB 1.249 33.124 31.823 0.086 0.000 0.994 109 V HN 0.633 nan 8.190 nan 0.000 0.431 110 I N 4.127 124.789 120.570 0.154 0.000 2.325 110 I HA 0.309 4.478 4.170 -0.001 0.000 0.291 110 I C 0.162 176.393 176.117 0.190 0.000 1.019 110 I CA 0.128 61.508 61.300 0.134 0.000 1.302 110 I CB 1.089 39.040 38.000 -0.082 0.000 1.401 110 I HN 0.487 nan 8.210 nan 0.000 0.485 111 D N 7.358 127.879 120.400 0.202 0.000 2.456 111 D HA 0.161 4.800 4.640 -0.001 0.000 0.219 111 D C -1.335 175.138 176.300 0.289 0.000 1.126 111 D CA -0.251 53.884 54.000 0.224 0.000 0.890 111 D CB 0.371 41.241 40.800 0.117 0.000 1.025 111 D HN 0.244 nan 8.370 nan 0.000 0.511 112 F N 2.932 122.954 119.950 0.121 0.000 2.500 112 F HA 0.388 4.915 4.527 0.000 0.000 0.349 112 F C 0.049 175.762 175.800 -0.146 0.000 1.127 112 F CA -0.590 57.327 58.000 -0.138 0.000 0.998 112 F CB 1.411 40.121 39.000 -0.483 0.000 1.237 112 F HN 0.202 nan 8.300 nan 0.000 0.439 113 E N 2.203 121.973 120.200 -0.716 0.000 2.583 113 E HA 0.044 4.393 4.350 -0.001 0.000 0.213 113 E C 1.373 177.533 176.600 -0.735 0.000 0.989 113 E CA 0.132 56.166 56.400 -0.610 0.000 0.991 113 E CB 0.673 30.257 29.700 -0.194 0.000 1.040 113 E HN 0.672 nan 8.360 nan 0.000 0.481 114 S N 1.388 116.473 115.700 -1.025 0.000 2.370 114 S HA -0.108 4.361 4.470 -0.001 0.000 0.226 114 S C 0.643 174.893 174.600 -0.585 0.000 1.033 114 S CA 1.236 59.078 58.200 -0.597 0.000 1.011 114 S CB -0.253 62.694 63.200 -0.422 0.000 0.852 114 S HN 0.429 nan 8.310 nan 0.000 0.457 115 W N -0.410 120.496 121.300 -0.655 0.000 3.066 115 W HA 0.653 5.311 4.660 -0.003 0.000 0.330 115 W C -1.142 175.221 176.519 -0.260 0.000 1.253 115 W CA -1.271 55.753 57.345 -0.535 0.000 1.187 115 W CB 0.569 29.675 29.460 -0.589 0.000 1.434 115 W HN -0.268 nan 8.180 nan 0.000 0.572 116 R N 1.560 122.193 120.500 0.222 0.000 2.536 116 R HA 0.322 4.661 4.340 -0.001 0.000 0.279 116 R C -1.352 175.293 176.300 0.575 0.000 1.001 116 R CA -1.441 54.827 56.100 0.280 0.000 1.027 116 R CB 1.743 32.030 30.300 -0.023 0.000 1.096 116 R HN 0.133 nan 8.270 nan 0.000 0.502 117 P HA -0.014 nan 4.420 nan 0.000 0.236 117 P C -0.073 177.494 177.300 0.446 0.000 1.177 117 P CA 0.946 64.341 63.100 0.492 0.000 0.773 117 P CB 0.488 32.467 31.700 0.464 0.000 0.878 118 I N 0.398 121.189 120.570 0.369 0.000 2.304 118 I HA 0.095 4.264 4.170 -0.001 0.000 0.291 118 I C 1.543 177.788 176.117 0.213 0.000 1.018 118 I CA -1.114 60.352 61.300 0.277 0.000 1.260 118 I CB 0.259 38.360 38.000 0.169 0.000 1.390 118 I HN -0.168 nan 8.210 nan 0.000 0.475 119 F N 6.907 126.897 119.950 0.066 0.000 2.091 119 F HA -0.221 4.306 4.527 0.000 0.000 0.299 119 F C 2.559 178.214 175.800 -0.242 0.000 1.103 119 F CA 1.849 59.742 58.000 -0.179 0.000 1.228 119 F CB -0.141 38.789 39.000 -0.116 0.000 0.984 119 F HN 0.547 nan 8.300 nan 0.000 0.477 120 R N 0.103 120.553 120.500 -0.084 0.000 2.127 120 R HA -0.206 4.133 4.340 -0.001 0.000 0.238 120 R C 2.046 178.000 176.300 -0.576 0.000 1.134 120 R CA 1.841 57.824 56.100 -0.195 0.000 0.975 120 R CB -0.343 29.956 30.300 -0.001 0.000 0.865 120 R HN 0.435 nan 8.270 nan 0.000 0.447 121 Q N -0.188 119.204 119.800 -0.681 0.000 2.472 121 Q HA 0.034 4.373 4.340 -0.001 0.000 0.208 121 Q C -0.135 175.020 176.000 -1.409 0.000 0.958 121 Q CA 0.175 55.160 55.803 -1.364 0.000 0.932 121 Q CB 0.347 28.605 28.738 -0.799 0.000 1.007 121 Q HN 0.291 nan 8.270 nan 0.000 0.508 122 N N 1.151 119.346 118.700 -0.841 0.000 3.303 122 N HA -0.003 4.737 4.740 -0.001 0.000 0.304 122 N C -0.658 174.627 175.510 -0.375 0.000 1.302 122 N CA 0.231 52.961 53.050 -0.534 0.000 1.213 122 N CB 0.120 38.348 38.487 -0.432 0.000 1.481 122 N HN 0.224 nan 8.380 nan 0.000 0.546 123 W N 0.070 121.246 121.300 -0.206 0.000 2.030 123 W HA 0.470 5.128 4.660 -0.002 0.000 0.412 123 W C 1.253 177.699 176.519 -0.121 0.000 1.715 123 W CA -0.706 56.532 57.345 -0.178 0.000 1.895 123 W CB -0.527 28.814 29.460 -0.198 0.000 1.381 123 W HN 0.200 nan 8.180 nan 0.000 0.717 124 A N 1.140 124.080 122.820 0.201 0.000 5.324 124 A HA -0.433 3.886 4.320 -0.001 0.000 0.337 124 A C 1.729 179.355 177.584 0.070 0.000 1.730 124 A CA 3.563 55.656 52.037 0.094 0.000 0.711 124 A CB -2.317 16.735 19.000 0.086 0.000 1.434 124 A HN 1.106 nan 8.150 nan 0.000 0.400 125 S N -0.016 115.726 115.700 0.070 0.000 2.547 125 S HA 0.223 4.692 4.470 -0.001 0.000 0.235 125 S C 1.268 175.922 174.600 0.088 0.000 0.980 125 S CA 1.507 59.744 58.200 0.062 0.000 0.941 125 S CB -0.540 62.696 63.200 0.060 0.000 0.763 125 S HN 0.764 nan 8.310 nan 0.000 0.532 126 L N 0.593 121.873 121.223 0.095 0.000 2.611 126 L HA 0.254 4.593 4.340 -0.001 0.000 0.229 126 L C 2.567 179.518 176.870 0.136 0.000 1.137 126 L CA 0.048 54.991 54.840 0.172 0.000 0.901 126 L CB -0.383 41.710 42.059 0.056 0.000 1.098 126 L HN 0.373 nan 8.230 nan 0.000 0.456 127 Q N 1.124 120.942 119.800 0.031 0.000 2.096 127 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 127 Q C -0.543 175.417 176.000 -0.067 0.000 0.982 127 Q CA 1.734 57.511 55.803 -0.043 0.000 0.850 127 Q CB -0.492 28.228 28.738 -0.030 0.000 0.901 127 Q HN 0.305 nan 8.270 nan 0.000 0.422 128 P HA -0.198 nan 4.420 nan 0.000 0.217 128 P C 0.184 177.355 177.300 -0.215 0.000 1.148 128 P CA 1.338 64.338 63.100 -0.168 0.000 0.834 128 P CB -0.176 31.380 31.700 -0.241 0.000 0.783 129 Y N -0.342 119.912 120.300 -0.076 0.000 2.352 129 Y HA -0.141 4.408 4.550 -0.001 0.000 0.292 129 Y C 2.187 177.945 175.900 -0.237 0.000 1.136 129 Y CA 1.190 59.229 58.100 -0.101 0.000 1.227 129 Y CB -0.587 37.829 38.460 -0.074 0.000 0.991 129 Y HN -0.028 nan 8.280 nan 0.000 0.545 130 K N 0.081 120.359 120.400 -0.205 0.000 2.098 130 K HA -0.064 4.255 4.320 -0.001 0.000 0.203 130 K C 1.925 178.507 176.600 -0.029 0.000 1.051 130 K CA 0.856 56.964 56.287 -0.300 0.000 0.957 130 K CB -0.058 32.109 32.500 -0.555 0.000 0.738 130 K HN 0.098 nan 8.250 nan 0.000 0.447 131 K N 0.936 121.303 120.400 -0.055 0.000 2.001 131 K HA -0.181 4.138 4.320 -0.001 0.000 0.214 131 K C 2.061 178.659 176.600 -0.003 0.000 1.050 131 K CA 1.422 57.695 56.287 -0.022 0.000 0.934 131 K CB -0.301 32.172 32.500 -0.045 0.000 0.718 131 K HN -0.010 nan 8.250 nan 0.000 0.443 132 L N 1.007 122.216 121.223 -0.023 0.000 2.042 132 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 132 L C 2.009 178.894 176.870 0.024 0.000 1.076 132 L CA 1.815 56.646 54.840 -0.016 0.000 0.749 132 L CB -0.656 41.378 42.059 -0.042 0.000 0.893 132 L HN 0.043 nan 8.230 nan 0.000 0.432 133 S N -1.286 114.462 115.700 0.081 0.000 2.382 133 S HA -0.150 4.319 4.470 -0.001 0.000 0.228 133 S C 1.928 176.572 174.600 0.073 0.000 1.027 133 S CA 1.397 59.667 58.200 0.116 0.000 0.991 133 S CB -0.319 63.026 63.200 0.242 0.000 0.823 133 S HN 0.361 nan 8.310 nan 0.000 0.469 134 V N 1.519 121.488 119.914 0.092 0.000 2.379 134 V HA -0.125 3.994 4.120 -0.001 0.000 0.245 134 V C 2.209 178.314 176.094 0.019 0.000 1.044 134 V CA 1.530 63.870 62.300 0.066 0.000 1.036 134 V CB -0.569 31.308 31.823 0.090 0.000 0.664 134 V HN 0.473 nan 8.190 nan 0.000 0.453 135 E N -0.265 119.936 120.200 0.002 0.000 2.077 135 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 135 E C 2.259 178.826 176.600 -0.056 0.000 0.989 135 E CA 1.425 57.807 56.400 -0.029 0.000 0.800 135 E CB -0.242 29.439 29.700 -0.033 0.000 0.746 135 E HN 0.396 nan 8.360 nan 0.000 0.452 136 V N 0.725 120.609 119.914 -0.051 0.000 2.332 136 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 136 V C 2.235 178.251 176.094 -0.130 0.000 1.055 136 V CA 1.400 63.649 62.300 -0.085 0.000 1.038 136 V CB -0.210 31.573 31.823 -0.068 0.000 0.651 136 V HN 0.153 nan 8.190 nan 0.000 0.450 137 V N 0.065 119.919 119.914 -0.099 0.000 2.307 137 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 137 V C 2.522 178.497 176.094 -0.198 0.000 1.045 137 V CA 2.149 64.368 62.300 -0.134 0.000 1.024 137 V CB -0.796 31.026 31.823 -0.003 0.000 0.651 137 V HN 0.533 nan 8.190 nan 0.000 0.449 138 R N 0.302 120.735 120.500 -0.112 0.000 2.103 138 R HA -0.188 4.151 4.340 -0.001 0.000 0.242 138 R C 2.430 178.612 176.300 -0.197 0.000 1.142 138 R CA 1.684 57.711 56.100 -0.121 0.000 0.960 138 R CB -0.541 29.721 30.300 -0.064 0.000 0.858 138 R HN 0.476 nan 8.270 nan 0.000 0.439 139 R N 0.859 121.244 120.500 -0.191 0.000 2.127 139 R HA -0.130 4.210 4.340 -0.001 0.000 0.238 139 R C 2.115 178.241 176.300 -0.291 0.000 1.134 139 R CA 1.375 57.352 56.100 -0.205 0.000 0.975 139 R CB -0.162 30.041 30.300 -0.160 0.000 0.865 139 R HN 0.452 nan 8.270 nan 0.000 0.447 140 E N -0.462 119.487 120.200 -0.418 0.000 2.076 140 E HA -0.060 4.289 4.350 -0.001 0.000 0.190 140 E C 0.083 176.167 176.600 -0.859 0.000 0.979 140 E CA 0.734 56.741 56.400 -0.655 0.000 0.807 140 E CB 0.257 29.405 29.700 -0.919 0.000 0.761 140 E HN 0.400 nan 8.360 nan 0.000 0.454 141 H N -0.474 118.294 119.070 -0.503 0.000 2.541 141 H HA 0.185 4.740 4.556 -0.002 0.000 0.246 141 H C -1.995 173.064 175.328 -0.447 0.000 1.341 141 H CA -2.180 53.466 56.048 -0.669 0.000 1.469 141 H CB 1.019 29.825 29.762 -1.594 0.000 1.472 141 H HN 0.080 nan 8.280 nan 0.000 0.503 142 P HA -0.080 nan 4.420 nan 0.000 0.219 142 P C 1.066 178.124 177.300 -0.402 0.000 1.150 142 P CA 1.068 63.887 63.100 -0.469 0.000 0.814 142 P CB 0.057 31.314 31.700 -0.739 0.000 0.787 143 F N -3.509 116.498 119.950 0.095 0.000 2.743 143 F HA 0.087 4.614 4.527 -0.001 0.000 0.297 143 F C 1.020 176.989 175.800 0.281 0.000 1.131 143 F CA -0.595 57.501 58.000 0.161 0.000 1.426 143 F CB -0.594 38.497 39.000 0.152 0.000 1.116 143 F HN -0.171 nan 8.300 nan 0.000 0.583 144 W N 2.811 124.201 121.300 0.151 0.000 2.170 144 W HA 0.162 4.820 4.660 -0.002 0.000 0.342 144 W C 0.530 177.086 176.519 0.062 0.000 1.294 144 W CA -1.470 55.925 57.345 0.084 0.000 1.246 144 W CB -0.180 29.310 29.460 0.050 0.000 1.156 144 W HN 0.107 nan 8.180 nan 0.000 0.572 145 D N 0.314 120.860 120.400 0.244 0.000 2.354 145 D HA 0.064 4.703 4.640 -0.001 0.000 0.247 145 D C 0.784 177.166 176.300 0.137 0.000 1.138 145 D CA -0.365 53.721 54.000 0.144 0.000 0.958 145 D CB 1.046 41.890 40.800 0.073 0.000 1.144 145 D HN 0.220 nan 8.370 nan 0.000 0.458 146 D N -0.138 120.320 120.400 0.097 0.000 2.205 146 D HA -0.297 4.343 4.640 -0.001 0.000 0.190 146 D C 1.700 178.050 176.300 0.082 0.000 1.002 146 D CA 1.475 55.526 54.000 0.085 0.000 0.848 146 D CB -0.418 40.417 40.800 0.059 0.000 0.975 146 D HN 0.655 nan 8.370 nan 0.000 0.449 147 Q N 0.357 120.188 119.800 0.052 0.000 2.096 147 Q HA -0.242 4.097 4.340 -0.001 0.000 0.208 147 Q C 2.333 178.347 176.000 0.024 0.000 0.993 147 Q CA 1.623 57.444 55.803 0.031 0.000 0.862 147 Q CB -0.034 28.709 28.738 0.008 0.000 0.915 147 Q HN 0.181 nan 8.270 nan 0.000 0.416 148 R N -0.572 119.935 120.500 0.011 0.000 2.081 148 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 148 R C 2.261 178.646 176.300 0.142 0.000 1.131 148 R CA 1.482 57.556 56.100 -0.044 0.000 0.960 148 R CB -0.113 30.043 30.300 -0.241 0.000 0.856 148 R HN 0.165 nan 8.270 nan 0.000 0.436 149 V N 1.010 121.084 119.914 0.267 0.000 2.261 149 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 149 V C 2.326 178.513 176.094 0.156 0.000 1.047 149 V CA 2.205 64.683 62.300 0.296 0.000 1.015 149 V CB -0.594 31.359 31.823 0.217 0.000 0.642 149 V HN 0.464 nan 8.190 nan 0.000 0.446 150 E N -0.220 120.040 120.200 0.100 0.000 2.077 150 E HA -0.309 4.040 4.350 -0.001 0.000 0.193 150 E C 2.342 178.933 176.600 -0.016 0.000 0.989 150 E CA 1.666 58.101 56.400 0.058 0.000 0.800 150 E CB -0.112 29.638 29.700 0.084 0.000 0.746 150 E HN 0.699 nan 8.360 nan 0.000 0.452 151 Q N 0.453 120.256 119.800 0.006 0.000 2.112 151 Q HA -0.265 4.074 4.340 -0.001 0.000 0.206 151 Q C 1.945 177.921 176.000 -0.039 0.000 0.987 151 Q CA 2.103 57.891 55.803 -0.025 0.000 0.858 151 Q CB -0.061 28.666 28.738 -0.019 0.000 0.905 151 Q HN 0.095 nan 8.270 nan 0.000 0.420 152 E N -0.194 120.025 120.200 0.033 0.000 2.170 152 E HA -0.012 4.337 4.350 -0.001 0.000 0.191 152 E C 1.634 178.236 176.600 0.003 0.000 0.981 152 E CA 1.111 57.560 56.400 0.081 0.000 0.830 152 E CB -0.238 29.636 29.700 0.291 0.000 0.775 152 E HN 0.449 nan 8.360 nan 0.000 0.470 153 A N 1.727 124.513 122.820 -0.057 0.000 1.845 153 A HA -0.236 4.083 4.320 -0.001 0.000 0.215 153 A C 2.203 179.525 177.584 -0.436 0.000 1.195 153 A CA 2.013 53.953 52.037 -0.162 0.000 0.616 153 A CB -0.753 18.180 19.000 -0.113 0.000 0.832 153 A HN 0.278 nan 8.150 nan 0.000 0.443 154 K N -0.324 119.607 120.400 -0.782 0.000 2.044 154 K HA -0.247 4.072 4.320 -0.001 0.000 0.210 154 K C 2.345 178.748 176.600 -0.328 0.000 1.049 154 K CA 1.839 57.529 56.287 -0.996 0.000 0.927 154 K CB -0.328 31.787 32.500 -0.642 0.000 0.713 154 K HN 0.442 nan 8.250 nan 0.000 0.443 155 R N 0.668 121.067 120.500 -0.168 0.000 2.094 155 R HA -0.160 4.179 4.340 -0.001 0.000 0.239 155 R C 2.449 178.746 176.300 -0.004 0.000 1.137 155 R CA 1.816 57.883 56.100 -0.055 0.000 0.943 155 R CB -0.141 30.147 30.300 -0.020 0.000 0.850 155 R HN 0.242 nan 8.270 nan 0.000 0.433 156 R N -0.742 119.775 120.500 0.029 0.000 2.073 156 R HA -0.165 4.174 4.340 -0.001 0.000 0.234 156 R C 2.279 178.688 176.300 0.181 0.000 1.134 156 R CA 1.868 58.051 56.100 0.138 0.000 0.952 156 R CB -0.506 29.846 30.300 0.087 0.000 0.850 156 R HN 0.264 nan 8.270 nan 0.000 0.433 157 F N 1.979 121.886 119.950 -0.071 0.000 2.102 157 F HA -0.180 4.347 4.527 -0.001 0.000 0.298 157 F C 2.071 177.836 175.800 -0.057 0.000 1.105 157 F CA 1.591 59.547 58.000 -0.074 0.000 1.239 157 F CB 0.028 39.015 39.000 -0.022 0.000 0.991 157 F HN -0.007 nan 8.300 nan 0.000 0.474 158 E N 0.155 120.448 120.200 0.154 0.000 2.106 158 E HA -0.251 4.098 4.350 -0.001 0.000 0.192 158 E C 2.192 178.723 176.600 -0.115 0.000 0.984 158 E CA 1.187 57.625 56.400 0.063 0.000 0.806 158 E CB -0.206 29.565 29.700 0.118 0.000 0.750 158 E HN 0.395 nan 8.360 nan 0.000 0.458 159 K N 0.353 120.661 120.400 -0.152 0.000 2.002 159 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 159 K C 1.827 178.120 176.600 -0.513 0.000 1.048 159 K CA 1.491 57.570 56.287 -0.347 0.000 0.930 159 K CB -0.150 32.120 32.500 -0.383 0.000 0.714 159 K HN 0.136 nan 8.250 nan 0.000 0.438 160 Y N -0.023 120.171 120.300 -0.177 0.000 2.457 160 Y HA 0.013 4.562 4.550 -0.002 0.000 0.292 160 Y C 2.334 178.129 175.900 -0.175 0.000 1.125 160 Y CA 0.920 58.941 58.100 -0.132 0.000 1.254 160 Y CB -0.274 38.108 38.460 -0.130 0.000 1.012 160 Y HN 0.272 nan 8.280 nan 0.000 0.555 161 G N -0.377 108.236 108.800 -0.311 0.000 2.404 161 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.215 161 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.215 161 G C 1.516 176.422 174.900 0.010 0.000 1.174 161 G CA 0.842 45.767 45.100 -0.293 0.000 0.780 161 G HN 0.401 nan 8.290 nan 0.000 0.537 162 Q N -0.465 119.191 119.800 -0.240 0.000 2.050 162 Q HA -0.098 4.241 4.340 -0.001 0.000 0.202 162 Q C 2.452 178.175 176.000 -0.463 0.000 0.980 162 Q CA 1.407 56.821 55.803 -0.647 0.000 0.840 162 Q CB -0.295 27.781 28.738 -1.104 0.000 0.898 162 Q HN 0.345 nan 8.270 nan 0.000 0.424 163 L N 0.135 121.158 121.223 -0.333 0.000 2.013 163 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 163 L C 2.027 178.839 176.870 -0.097 0.000 1.073 163 L CA 1.859 56.558 54.840 -0.236 0.000 0.753 163 L CB -0.718 41.187 42.059 -0.256 0.000 0.890 163 L HN 0.294 nan 8.230 nan 0.000 0.432 164 F N -1.044 118.882 119.950 -0.039 0.000 2.171 164 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 164 F C 2.389 178.213 175.800 0.039 0.000 1.090 164 F CA 1.732 59.749 58.000 0.029 0.000 1.293 164 F CB -0.351 38.751 39.000 0.170 0.000 1.013 164 F HN 0.079 nan 8.300 nan 0.000 0.486 165 M N -0.928 118.786 119.600 0.190 0.000 2.156 165 M HA -0.170 4.309 4.480 -0.001 0.000 0.264 165 M C 2.204 178.594 176.300 0.150 0.000 1.067 165 M CA 1.508 56.866 55.300 0.097 0.000 1.131 165 M CB -0.407 32.163 32.600 -0.050 0.000 1.368 165 M HN 0.099 nan 8.290 nan 0.000 0.416 166 E N 0.229 120.474 120.200 0.074 0.000 2.072 166 E HA -0.172 4.177 4.350 -0.001 0.000 0.190 166 E C 1.849 178.441 176.600 -0.013 0.000 0.982 166 E CA 0.852 57.300 56.400 0.079 0.000 0.803 166 E CB 0.297 29.987 29.700 -0.017 0.000 0.755 166 E HN 0.311 nan 8.360 nan 0.000 0.453 167 E N -0.020 120.126 120.200 -0.090 0.000 2.106 167 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 167 E C 2.130 178.617 176.600 -0.189 0.000 0.984 167 E CA 1.308 57.619 56.400 -0.149 0.000 0.806 167 E CB -0.383 29.187 29.700 -0.217 0.000 0.750 167 E HN 0.266 nan 8.360 nan 0.000 0.458 168 T N 1.908 116.340 114.554 -0.202 0.000 2.777 168 T HA -0.129 4.221 4.350 -0.001 0.000 0.266 168 T C 1.880 176.315 174.700 -0.441 0.000 1.040 168 T CA 0.783 62.612 62.100 -0.452 0.000 1.141 168 T CB -0.226 68.387 68.868 -0.425 0.000 0.868 168 T HN 0.023 nan 8.240 nan 0.000 0.444 169 L N 1.176 122.275 121.223 -0.206 0.000 2.093 169 L HA 0.056 4.395 4.340 -0.001 0.000 0.208 169 L C 2.093 178.846 176.870 -0.196 0.000 1.085 169 L CA 1.717 56.437 54.840 -0.199 0.000 0.755 169 L CB -0.484 41.601 42.059 0.042 0.000 0.904 169 L HN 0.091 nan 8.230 nan 0.000 0.435 170 K N -0.820 119.505 120.400 -0.125 0.000 2.155 170 K HA 0.000 4.319 4.320 -0.001 0.000 0.203 170 K C 2.051 178.578 176.600 -0.121 0.000 1.052 170 K CA 0.994 57.223 56.287 -0.097 0.000 0.948 170 K CB -0.239 32.222 32.500 -0.066 0.000 0.728 170 K HN 0.427 nan 8.250 nan 0.000 0.448 171 A N 1.654 124.386 122.820 -0.147 0.000 1.898 171 A HA -0.068 4.251 4.320 -0.001 0.000 0.216 171 A C 2.386 179.916 177.584 -0.089 0.000 1.181 171 A CA 1.651 53.640 52.037 -0.081 0.000 0.620 171 A CB -0.602 18.382 19.000 -0.027 0.000 0.819 171 A HN 0.297 nan 8.150 nan 0.000 0.442 172 A N 0.146 122.825 122.820 -0.235 0.000 1.883 172 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 172 A C 2.113 179.432 177.584 -0.441 0.000 1.186 172 A CA 1.908 53.579 52.037 -0.611 0.000 0.624 172 A CB -0.496 17.567 19.000 -1.562 0.000 0.822 172 A HN 0.539 nan 8.150 nan 0.000 0.444 173 K N -0.633 119.561 120.400 -0.344 0.000 2.097 173 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 173 K C 2.334 178.950 176.600 0.026 0.000 1.049 173 K CA 1.433 57.700 56.287 -0.034 0.000 0.933 173 K CB -0.201 32.303 32.500 0.006 0.000 0.717 173 K HN 0.408 nan 8.250 nan 0.000 0.442 174 R N 0.454 120.942 120.500 -0.020 0.000 2.070 174 R HA -0.061 4.278 4.340 -0.001 0.000 0.233 174 R C 2.425 178.738 176.300 0.023 0.000 1.137 174 R CA 1.601 57.701 56.100 -0.000 0.000 0.945 174 R CB -0.286 30.001 30.300 -0.021 0.000 0.845 174 R HN 0.194 nan 8.270 nan 0.000 0.430 175 M N -0.064 119.545 119.600 0.015 0.000 2.117 175 M HA -0.093 4.386 4.480 -0.001 0.000 0.262 175 M C 0.350 176.718 176.300 0.112 0.000 1.065 175 M CA 1.435 56.757 55.300 0.037 0.000 1.114 175 M CB 0.356 32.952 32.600 -0.007 0.000 1.361 175 M HN -0.120 nan 8.290 nan 0.000 0.408 176 R N -0.049 120.578 120.500 0.212 0.000 2.564 176 R HA 0.261 4.600 4.340 -0.001 0.000 0.282 176 R C -2.206 174.281 176.300 0.311 0.000 1.573 176 R CA -1.581 54.715 56.100 0.325 0.000 1.588 176 R CB -0.057 30.602 30.300 0.599 0.000 1.154 176 R HN 0.129 nan 8.270 nan 0.000 0.606 177 P HA -0.005 nan 4.420 nan 0.000 0.233 177 P C 0.741 178.100 177.300 0.098 0.000 1.167 177 P CA 0.615 63.797 63.100 0.137 0.000 0.770 177 P CB 0.501 32.250 31.700 0.082 0.000 0.837 178 A N -0.812 122.041 122.820 0.056 0.000 2.308 178 A HA 0.529 4.848 4.320 -0.001 0.000 0.217 178 A C 1.291 178.785 177.584 -0.151 0.000 1.216 178 A CA 0.070 52.087 52.037 -0.033 0.000 0.864 178 A CB -0.468 18.504 19.000 -0.047 0.000 0.902 178 A HN 0.242 nan 8.150 nan 0.000 0.499 179 A N 0.162 122.877 122.820 -0.176 0.000 2.296 179 A HA 0.482 4.801 4.320 -0.001 0.000 0.264 179 A C -0.012 177.351 177.584 -0.369 0.000 1.097 179 A CA -0.351 51.373 52.037 -0.522 0.000 0.811 179 A CB -0.055 18.497 19.000 -0.747 0.000 1.072 179 A HN 0.485 nan 8.150 nan 0.000 0.495 180 N N 0.173 118.564 118.700 -0.514 0.000 2.699 180 N HA 0.282 5.021 4.740 -0.001 0.000 0.232 180 N C -1.542 173.791 175.510 -0.294 0.000 1.027 180 N CA -0.123 52.760 53.050 -0.278 0.000 0.920 180 N CB 0.502 38.849 38.487 -0.233 0.000 1.148 180 N HN 0.670 nan 8.380 nan 0.000 0.509 181 W N 1.522 122.812 121.300 -0.017 0.000 2.261 181 W HA 0.577 5.236 4.660 -0.002 0.000 0.323 181 W C 0.846 177.364 176.519 -0.002 0.000 1.243 181 W CA -0.174 57.166 57.345 -0.008 0.000 1.210 181 W CB 1.490 30.946 29.460 -0.007 0.000 1.149 181 W HN 0.252 nan 8.180 nan 0.000 0.562 182 G N 1.413 110.371 108.800 0.263 0.000 2.667 182 G HA2 0.430 4.389 3.960 -0.001 0.000 0.294 182 G HA3 0.430 4.389 3.960 -0.001 0.000 0.294 182 G C -2.449 172.548 174.900 0.162 0.000 1.467 182 G CA -0.991 44.228 45.100 0.199 0.000 0.852 182 G HN 0.277 nan 8.290 nan 0.000 0.521 183 Y N 0.565 120.955 120.300 0.151 0.000 2.313 183 Y HA 0.382 4.931 4.550 -0.002 0.000 0.332 183 Y C 0.565 176.575 175.900 0.183 0.000 1.071 183 Y CA -0.253 57.943 58.100 0.161 0.000 1.169 183 Y CB 1.263 39.743 38.460 0.034 0.000 1.192 183 Y HN 0.623 nan 8.280 nan 0.000 0.487 184 Y N 3.346 123.736 120.300 0.150 0.000 2.811 184 Y HA 0.184 4.732 4.550 -0.002 0.000 0.334 184 Y C 0.950 176.803 175.900 -0.078 0.000 1.247 184 Y CA 0.327 58.362 58.100 -0.108 0.000 1.526 184 Y CB 0.223 38.507 38.460 -0.294 0.000 1.284 184 Y HN 0.865 nan 8.280 nan 0.000 0.586 185 A N 2.944 125.139 122.820 -1.043 0.000 3.383 185 A HA -0.311 4.008 4.320 -0.001 0.000 0.264 185 A C -0.417 176.524 177.584 -1.071 0.000 1.154 185 A CA 1.092 52.383 52.037 -1.244 0.000 1.179 185 A CB -2.853 15.225 19.000 -1.536 0.000 1.133 185 A HN 0.755 nan 8.150 nan 0.000 0.933 186 Y N 0.895 120.923 120.300 -0.453 0.000 2.323 186 Y HA 0.543 5.092 4.550 -0.001 0.000 0.331 186 Y C -1.803 174.052 175.900 -0.075 0.000 1.092 186 Y CA -1.608 56.378 58.100 -0.191 0.000 1.150 186 Y CB 1.105 39.608 38.460 0.073 0.000 1.200 186 Y HN 0.226 nan 8.280 nan 0.000 0.472 187 P HA 0.168 nan 4.420 nan 0.000 0.284 187 P C -1.253 175.824 177.300 -0.373 0.000 1.258 187 P CA -0.462 62.611 63.100 -0.045 0.000 0.824 187 P CB 1.167 32.750 31.700 -0.194 0.000 1.038 188 Y N 0.257 120.353 120.300 -0.341 0.000 2.314 188 Y HA 0.161 4.710 4.550 -0.001 0.000 0.334 188 Y C 1.810 177.430 175.900 -0.467 0.000 1.266 188 Y CA 0.161 57.912 58.100 -0.580 0.000 1.391 188 Y CB 0.703 38.684 38.460 -0.798 0.000 1.306 188 Y HN 0.535 nan 8.280 nan 0.000 0.558 189 c N -0.306 118.053 118.600 -0.401 0.000 3.774 189 c HA 0.160 4.729 4.570 -0.001 0.000 0.575 189 c C -0.142 173.911 174.090 -0.061 0.000 1.308 189 c CA -0.293 55.937 56.329 -0.165 0.000 2.576 189 c CB -0.808 41.629 42.510 -0.122 0.000 3.741 189 c HN 0.947 nan 8.230 nan 0.000 0.502 190 Y N 3.342 123.722 120.300 0.134 0.000 3.168 190 Y HA -0.190 4.360 4.550 -0.001 0.000 0.207 190 Y C 0.167 176.092 175.900 0.042 0.000 1.280 190 Y CA 0.818 58.984 58.100 0.110 0.000 1.235 190 Y CB -2.524 36.029 38.460 0.155 0.000 1.370 190 Y HN 0.744 nan 8.280 nan 0.000 0.537 191 N N 0.434 119.195 118.700 0.101 0.000 2.524 191 N HA 0.478 5.217 4.740 -0.001 0.000 0.283 191 N C 0.206 175.746 175.510 0.050 0.000 1.142 191 N CA -0.594 52.492 53.050 0.061 0.000 0.984 191 N CB 1.244 39.749 38.487 0.031 0.000 1.155 191 N HN 0.444 nan 8.380 nan 0.000 0.467 192 L N -1.765 119.477 121.223 0.031 0.000 3.677 192 L HA -0.239 4.100 4.340 -0.001 0.000 0.464 192 L C -0.225 176.661 176.870 0.028 0.000 1.278 192 L CA 0.465 55.318 54.840 0.022 0.000 0.806 192 L CB -2.158 39.914 42.059 0.022 0.000 1.610 192 L HN 0.817 nan 8.230 nan 0.000 0.867 193 T N -1.423 113.140 114.554 0.015 0.000 2.804 193 T HA 0.536 4.885 4.350 -0.001 0.000 0.290 193 T C -1.762 172.902 174.700 -0.060 0.000 1.099 193 T CA -0.490 61.608 62.100 -0.003 0.000 1.011 193 T CB 2.110 71.004 68.868 0.043 0.000 1.291 193 T HN 0.014 nan 8.240 nan 0.000 0.523 194 P HA 0.003 nan 4.420 nan 0.000 0.220 194 P C 0.886 178.064 177.300 -0.204 0.000 1.152 194 P CA 0.960 63.977 63.100 -0.139 0.000 0.812 194 P CB 0.196 31.805 31.700 -0.151 0.000 0.792 195 N N 0.148 118.656 118.700 -0.321 0.000 2.106 195 N HA -0.132 4.608 4.740 -0.001 0.000 0.188 195 N C 1.048 176.440 175.510 -0.196 0.000 1.029 195 N CA 1.165 53.976 53.050 -0.398 0.000 0.848 195 N CB -0.345 37.691 38.487 -0.752 0.000 1.007 195 N HN 0.244 nan 8.380 nan 0.000 0.423 196 Q N 0.631 120.364 119.800 -0.110 0.000 2.558 196 Q HA 0.313 4.653 4.340 -0.001 0.000 0.252 196 Q C -2.606 173.385 176.000 -0.015 0.000 1.015 196 Q CA -1.772 54.012 55.803 -0.031 0.000 0.720 196 Q CB 1.949 30.707 28.738 0.034 0.000 1.215 196 Q HN -0.055 nan 8.270 nan 0.000 0.500 197 P HA 0.086 nan 4.420 nan 0.000 0.255 197 P C -0.832 176.462 177.300 -0.010 0.000 1.427 197 P CA 0.329 63.416 63.100 -0.021 0.000 0.863 197 P CB 0.151 31.831 31.700 -0.032 0.000 1.444 198 S N -1.722 113.977 115.700 -0.001 0.000 2.751 198 S HA 0.696 5.165 4.470 -0.001 0.000 0.310 198 S C 1.114 175.719 174.600 0.008 0.000 1.128 198 S CA -0.451 57.750 58.200 0.001 0.000 0.931 198 S CB 1.198 64.399 63.200 0.002 0.000 1.177 198 S HN -0.078 nan 8.310 nan 0.000 0.530 199 A N -0.410 122.414 122.820 0.007 0.000 2.235 199 A HA 0.199 4.518 4.320 -0.001 0.000 0.208 199 A C 0.706 178.297 177.584 0.013 0.000 1.172 199 A CA 0.237 52.280 52.037 0.010 0.000 0.786 199 A CB -0.693 18.311 19.000 0.006 0.000 0.804 199 A HN 0.754 nan 8.150 nan 0.000 0.479 200 Q N -0.774 119.035 119.800 0.016 0.000 2.230 200 Q HA 0.396 4.735 4.340 -0.001 0.000 0.248 200 Q C -0.472 175.548 176.000 0.032 0.000 0.915 200 Q CA -0.886 54.928 55.803 0.019 0.000 0.900 200 Q CB 1.249 29.998 28.738 0.018 0.000 1.229 200 Q HN 0.432 nan 8.270 nan 0.000 0.439 201 c N 1.694 120.315 118.600 0.035 0.000 2.689 201 c HA 0.021 4.590 4.570 -0.001 0.000 0.409 201 c C 0.861 175.004 174.090 0.089 0.000 1.293 201 c CA -0.432 55.934 56.329 0.060 0.000 2.136 201 c CB -0.336 42.199 42.510 0.043 0.000 2.719 201 c HN 0.734 nan 8.230 nan 0.000 0.644 202 E N 1.092 121.381 120.200 0.148 0.000 2.417 202 E HA 0.139 4.488 4.350 -0.001 0.000 0.261 202 E C 0.965 177.643 176.600 0.130 0.000 1.000 202 E CA 0.298 56.781 56.400 0.139 0.000 0.919 202 E CB 0.732 30.543 29.700 0.185 0.000 0.955 202 E HN 0.795 nan 8.360 nan 0.000 0.455 203 A N 4.146 127.020 122.820 0.090 0.000 1.948 203 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 203 A C 2.068 179.710 177.584 0.097 0.000 1.177 203 A CA 2.202 54.287 52.037 0.079 0.000 0.636 203 A CB -0.461 18.574 19.000 0.057 0.000 0.815 203 A HN 0.740 nan 8.150 nan 0.000 0.449 204 T N -0.751 113.872 114.554 0.115 0.000 2.904 204 T HA -0.069 4.280 4.350 -0.001 0.000 0.267 204 T C 1.963 176.758 174.700 0.157 0.000 1.059 204 T CA 1.631 63.806 62.100 0.125 0.000 1.137 204 T CB -0.385 68.560 68.868 0.128 0.000 0.879 204 T HN 0.550 nan 8.240 nan 0.000 0.467 205 T N 2.462 117.141 114.554 0.208 0.000 2.720 205 T HA -0.050 4.299 4.350 -0.001 0.000 0.268 205 T C 2.049 176.853 174.700 0.173 0.000 1.037 205 T CA 1.164 63.416 62.100 0.252 0.000 1.144 205 T CB -0.358 68.755 68.868 0.409 0.000 0.864 205 T HN 0.336 nan 8.240 nan 0.000 0.444 206 M N 0.852 120.529 119.600 0.128 0.000 2.073 206 M HA -0.208 4.271 4.480 -0.001 0.000 0.258 206 M C 2.577 178.928 176.300 0.085 0.000 1.070 206 M CA 1.866 57.215 55.300 0.082 0.000 1.103 206 M CB -0.582 32.054 32.600 0.060 0.000 1.321 206 M HN 0.285 nan 8.290 nan 0.000 0.405 207 Q N 0.026 119.881 119.800 0.091 0.000 2.135 207 Q HA -0.202 4.137 4.340 -0.001 0.000 0.204 207 Q C 1.836 177.903 176.000 0.111 0.000 0.981 207 Q CA 1.515 57.372 55.803 0.089 0.000 0.856 207 Q CB -0.233 28.555 28.738 0.084 0.000 0.902 207 Q HN 0.575 nan 8.270 nan 0.000 0.425 208 E N 0.358 120.639 120.200 0.135 0.000 2.150 208 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 208 E C 1.674 178.380 176.600 0.177 0.000 0.985 208 E CA 0.734 57.230 56.400 0.160 0.000 0.814 208 E CB 0.094 29.898 29.700 0.175 0.000 0.752 208 E HN 0.335 nan 8.360 nan 0.000 0.466 209 N N 1.086 119.890 118.700 0.173 0.000 2.244 209 N HA -0.125 4.615 4.740 -0.001 0.000 0.183 209 N C 1.108 176.719 175.510 0.169 0.000 1.016 209 N CA 0.975 54.148 53.050 0.206 0.000 0.866 209 N CB -0.144 38.402 38.487 0.098 0.000 0.980 209 N HN 0.174 nan 8.380 nan 0.000 0.430 210 D N 0.627 121.091 120.400 0.108 0.000 2.178 210 D HA -0.114 4.525 4.640 -0.001 0.000 0.202 210 D C 1.673 178.039 176.300 0.109 0.000 0.974 210 D CA 0.731 54.786 54.000 0.091 0.000 0.841 210 D CB 0.014 40.854 40.800 0.068 0.000 0.953 210 D HN 0.343 nan 8.370 nan 0.000 0.478 211 K N 0.134 120.608 120.400 0.124 0.000 2.365 211 K HA 0.043 4.363 4.320 -0.001 0.000 0.199 211 K C 1.188 177.875 176.600 0.145 0.000 1.045 211 K CA 0.276 56.650 56.287 0.145 0.000 0.962 211 K CB 0.072 32.666 32.500 0.156 0.000 0.759 211 K HN 0.053 nan 8.250 nan 0.000 0.469 212 M N 0.864 120.484 119.600 0.034 0.000 2.853 212 M HA 0.065 4.544 4.480 -0.001 0.000 0.274 212 M C 0.806 176.815 176.300 -0.484 0.000 1.289 212 M CA -0.159 54.904 55.300 -0.394 0.000 1.031 212 M CB 0.774 33.130 32.600 -0.406 0.000 1.352 212 M HN -0.007 nan 8.290 nan 0.000 0.485 213 S N 0.994 116.616 115.700 -0.129 0.000 2.400 213 S HA -0.136 4.333 4.470 -0.001 0.000 0.232 213 S C 1.625 176.159 174.600 -0.109 0.000 1.025 213 S CA 1.346 59.533 58.200 -0.022 0.000 0.993 213 S CB -0.174 63.074 63.200 0.081 0.000 0.808 213 S HN 0.816 nan 8.310 nan 0.000 0.478 214 W N 1.089 122.374 121.300 -0.025 0.000 2.363 214 W HA -0.067 4.591 4.660 -0.002 0.000 0.296 214 W C 1.703 178.146 176.519 -0.125 0.000 1.212 214 W CA 0.424 57.732 57.345 -0.061 0.000 1.260 214 W CB -1.155 28.264 29.460 -0.068 0.000 1.131 214 W HN 0.285 nan 8.180 nan 0.000 0.530 215 L N 0.649 121.263 121.223 -1.015 0.000 2.034 215 L HA 0.043 4.382 4.340 -0.001 0.000 0.203 215 L C 2.700 179.204 176.870 -0.610 0.000 1.074 215 L CA 1.873 56.155 54.840 -0.930 0.000 0.748 215 L CB -1.246 39.806 42.059 -1.677 0.000 0.905 215 L HN -0.171 nan 8.230 nan 0.000 0.439 216 F N -0.204 119.600 119.950 -0.244 0.000 2.216 216 F HA -0.161 4.365 4.527 -0.002 0.000 0.300 216 F C 2.505 178.282 175.800 -0.039 0.000 1.085 216 F CA 0.884 58.821 58.000 -0.104 0.000 1.326 216 F CB -0.422 38.520 39.000 -0.098 0.000 1.027 216 F HN 0.139 nan 8.300 nan 0.000 0.497 217 E N 0.363 120.611 120.200 0.081 0.000 2.072 217 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 217 E C 2.278 178.922 176.600 0.074 0.000 0.985 217 E CA 1.603 58.052 56.400 0.083 0.000 0.801 217 E CB -0.438 29.307 29.700 0.075 0.000 0.750 217 E HN 0.392 nan 8.360 nan 0.000 0.452 218 S N 0.356 116.090 115.700 0.057 0.000 2.496 218 S HA 0.039 4.508 4.470 -0.001 0.000 0.224 218 S C 0.852 175.509 174.600 0.095 0.000 0.996 218 S CA 0.056 58.300 58.200 0.074 0.000 0.927 218 S CB 0.079 63.326 63.200 0.078 0.000 0.774 218 S HN 0.129 nan 8.310 nan 0.000 0.524 219 E N 1.383 121.644 120.200 0.102 0.000 2.349 219 E HA 0.194 4.543 4.350 -0.001 0.000 0.262 219 E C -0.135 176.547 176.600 0.136 0.000 1.088 219 E CA -0.366 56.122 56.400 0.146 0.000 0.899 219 E CB 0.472 30.277 29.700 0.175 0.000 1.044 219 E HN 0.170 nan 8.360 nan 0.000 0.420 220 D N 0.084 120.566 120.400 0.136 0.000 2.380 220 D HA 0.049 4.688 4.640 -0.001 0.000 0.212 220 D C -0.145 176.203 176.300 0.079 0.000 1.021 220 D CA 0.530 54.585 54.000 0.092 0.000 0.884 220 D CB 1.068 41.906 40.800 0.063 0.000 1.001 220 D HN 0.060 nan 8.370 nan 0.000 0.506 221 V N 1.651 121.625 119.914 0.100 0.000 2.686 221 V HA 0.360 4.479 4.120 -0.001 0.000 0.306 221 V C -1.561 174.613 176.094 0.134 0.000 1.065 221 V CA -0.757 61.596 62.300 0.089 0.000 0.894 221 V CB 1.964 33.810 31.823 0.038 0.000 1.004 221 V HN -0.104 nan 8.190 nan 0.000 0.424 222 L N 6.769 128.062 121.223 0.117 0.000 2.309 222 L HA 0.611 4.950 4.340 -0.001 0.000 0.282 222 L C -0.493 176.441 176.870 0.106 0.000 1.036 222 L CA -0.564 54.353 54.840 0.128 0.000 0.806 222 L CB 1.403 43.497 42.059 0.057 0.000 1.220 222 L HN 0.498 nan 8.230 nan 0.000 0.429 223 L N 4.274 125.561 121.223 0.106 0.000 2.732 223 L HA 0.332 4.671 4.340 -0.001 0.000 0.246 223 L C -2.307 174.530 176.870 -0.056 0.000 1.407 223 L CA -1.497 53.412 54.840 0.116 0.000 0.861 223 L CB 0.874 43.051 42.059 0.196 0.000 1.161 223 L HN 0.378 nan 8.230 nan 0.000 0.510 224 P HA 0.000 nan 4.420 nan 0.000 0.271 224 P C -0.060 177.109 177.300 -0.219 0.000 1.216 224 P CA 0.214 63.164 63.100 -0.250 0.000 0.771 224 P CB 1.549 33.146 31.700 -0.172 0.000 0.864 225 S N 2.273 117.706 115.700 -0.445 0.000 2.465 225 S HA 0.282 4.751 4.470 -0.001 0.000 0.279 225 S C 0.628 175.047 174.600 -0.302 0.000 1.201 225 S CA -0.662 57.249 58.200 -0.481 0.000 1.053 225 S CB -0.452 62.241 63.200 -0.845 0.000 0.953 225 S HN 0.320 nan 8.310 nan 0.000 0.488 226 V N 3.942 123.804 119.914 -0.086 0.000 2.854 226 V HA 0.475 4.594 4.120 -0.001 0.000 0.366 226 V C -0.823 175.384 176.094 0.188 0.000 1.322 226 V CA -0.937 61.398 62.300 0.059 0.000 1.243 226 V CB -1.219 30.686 31.823 0.137 0.000 1.337 226 V HN 0.744 nan 8.190 nan 0.000 0.585 227 Y N 1.554 121.904 120.300 0.084 0.000 2.717 227 Y HA 0.427 4.975 4.550 -0.002 0.000 0.330 227 Y C 0.784 176.711 175.900 0.046 0.000 1.217 227 Y CA -0.899 57.264 58.100 0.106 0.000 1.506 227 Y CB 0.033 38.654 38.460 0.267 0.000 1.268 227 Y HN 0.326 nan 8.280 nan 0.000 0.561 228 L N 4.476 125.772 121.223 0.121 0.000 2.439 228 L HA 0.580 4.919 4.340 -0.001 0.000 0.259 228 L C 0.336 177.332 176.870 0.210 0.000 1.129 228 L CA -0.965 53.950 54.840 0.124 0.000 0.803 228 L CB 0.700 42.815 42.059 0.093 0.000 1.161 228 L HN 0.469 nan 8.230 nan 0.000 0.462 229 R N -0.363 120.261 120.500 0.206 0.000 2.637 229 R HA 0.128 4.467 4.340 -0.001 0.000 0.291 229 R C -0.125 176.280 176.300 0.175 0.000 0.963 229 R CA -0.623 55.607 56.100 0.217 0.000 0.901 229 R CB 1.699 32.083 30.300 0.140 0.000 1.160 229 R HN 0.661 nan 8.270 nan 0.000 0.457 230 W N 2.508 123.807 121.300 -0.000 0.000 2.409 230 W HA 0.035 4.693 4.660 -0.003 0.000 0.299 230 W C 0.581 177.012 176.519 -0.146 0.000 1.203 230 W CA 0.852 58.023 57.345 -0.291 0.000 1.298 230 W CB 0.357 29.531 29.460 -0.476 0.000 1.127 230 W HN 0.419 nan 8.180 nan 0.000 0.528 231 N N 1.803 120.556 118.700 0.088 0.000 3.103 231 N HA 0.149 4.888 4.740 -0.001 0.000 0.305 231 N C -1.054 174.408 175.510 -0.079 0.000 1.232 231 N CA 0.708 53.773 53.050 0.025 0.000 1.190 231 N CB -0.685 37.871 38.487 0.116 0.000 1.461 231 N HN 0.100 nan 8.380 nan 0.000 0.538 232 L N -0.348 120.749 121.223 -0.210 0.000 2.582 232 L HA 0.258 4.597 4.340 -0.001 0.000 0.257 232 L C 0.594 177.317 176.870 -0.246 0.000 0.974 232 L CA -0.874 53.867 54.840 -0.164 0.000 0.851 232 L CB 2.162 44.159 42.059 -0.102 0.000 1.424 232 L HN 0.117 nan 8.230 nan 0.000 0.412 233 T N -2.321 112.135 114.554 -0.165 0.000 2.726 233 T HA 0.140 4.490 4.350 -0.001 0.000 0.294 233 T C 1.079 175.686 174.700 -0.154 0.000 1.013 233 T CA -0.130 61.869 62.100 -0.168 0.000 0.996 233 T CB 1.109 69.917 68.868 -0.101 0.000 1.016 233 T HN 0.549 nan 8.240 nan 0.000 0.529 234 S N 0.769 116.391 115.700 -0.130 0.000 2.368 234 S HA 0.018 4.487 4.470 -0.001 0.000 0.225 234 S C 2.401 176.974 174.600 -0.045 0.000 1.030 234 S CA 1.148 59.298 58.200 -0.083 0.000 0.999 234 S CB -1.169 61.998 63.200 -0.056 0.000 0.844 234 S HN 0.943 nan 8.310 nan 0.000 0.459 235 G N 1.468 110.243 108.800 -0.040 0.000 2.446 235 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.217 235 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.217 235 G C 1.236 176.124 174.900 -0.020 0.000 1.168 235 G CA 0.852 45.938 45.100 -0.023 0.000 0.771 235 G HN 0.537 nan 8.290 nan 0.000 0.551 236 E N 0.051 120.231 120.200 -0.032 0.000 2.110 236 E HA -0.089 4.260 4.350 -0.001 0.000 0.193 236 E C 2.739 179.333 176.600 -0.010 0.000 0.988 236 E CA 0.529 56.915 56.400 -0.023 0.000 0.804 236 E CB -0.094 29.585 29.700 -0.036 0.000 0.745 236 E HN 0.355 nan 8.360 nan 0.000 0.458 237 R N 0.256 120.747 120.500 -0.014 0.000 2.081 237 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 237 R C 2.387 178.707 176.300 0.034 0.000 1.131 237 R CA 1.136 57.245 56.100 0.015 0.000 0.960 237 R CB -0.263 30.049 30.300 0.019 0.000 0.856 237 R HN 0.055 nan 8.270 nan 0.000 0.436 238 V N -0.087 119.842 119.914 0.024 0.000 2.358 238 V HA -0.124 3.995 4.120 -0.001 0.000 0.246 238 V C 2.322 178.432 176.094 0.027 0.000 1.047 238 V CA 2.066 64.385 62.300 0.031 0.000 1.035 238 V CB -0.736 31.100 31.823 0.022 0.000 0.658 238 V HN 0.547 nan 8.190 nan 0.000 0.452 239 G N -0.594 108.215 108.800 0.016 0.000 2.422 239 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.218 239 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.218 239 G C 1.616 176.527 174.900 0.018 0.000 1.140 239 G CA 0.937 46.045 45.100 0.013 0.000 0.775 239 G HN 0.451 nan 8.290 nan 0.000 0.545 240 L N 0.339 121.576 121.223 0.023 0.000 1.976 240 L HA -0.094 4.246 4.340 -0.001 0.000 0.209 240 L C 2.952 179.840 176.870 0.029 0.000 1.071 240 L CA 1.274 56.130 54.840 0.027 0.000 0.746 240 L CB -0.347 41.735 42.059 0.038 0.000 0.890 240 L HN 0.119 nan 8.230 nan 0.000 0.432 241 V N 0.329 120.271 119.914 0.047 0.000 2.255 241 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 241 V C 2.653 178.772 176.094 0.042 0.000 1.051 241 V CA 2.040 64.377 62.300 0.061 0.000 1.018 241 V CB -1.602 30.280 31.823 0.098 0.000 0.641 241 V HN 0.700 nan 8.190 nan 0.000 0.445 242 G N -0.038 108.782 108.800 0.034 0.000 2.476 242 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.218 242 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.218 242 G C 1.639 176.546 174.900 0.013 0.000 1.164 242 G CA 1.061 46.176 45.100 0.024 0.000 0.768 242 G HN 0.616 nan 8.290 nan 0.000 0.560 243 G N 0.135 108.939 108.800 0.007 0.000 2.422 243 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.218 243 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.218 243 G C 1.974 176.863 174.900 -0.018 0.000 1.146 243 G CA 0.866 45.965 45.100 -0.002 0.000 0.769 243 G HN 0.450 nan 8.290 nan 0.000 0.547 244 R N -0.552 119.933 120.500 -0.025 0.000 2.090 244 R HA 0.063 4.402 4.340 -0.001 0.000 0.228 244 R C 2.635 178.906 176.300 -0.050 0.000 1.110 244 R CA 0.888 56.953 56.100 -0.058 0.000 0.973 244 R CB -0.203 30.057 30.300 -0.068 0.000 0.869 244 R HN 0.310 nan 8.270 nan 0.000 0.440 245 V N 1.602 121.508 119.914 -0.012 0.000 2.488 245 V HA -0.176 3.943 4.120 -0.001 0.000 0.246 245 V C 1.929 178.019 176.094 -0.007 0.000 1.046 245 V CA 1.513 63.816 62.300 0.004 0.000 1.053 245 V CB -0.348 31.502 31.823 0.043 0.000 0.679 245 V HN 0.296 nan 8.190 nan 0.000 0.458 246 K N 0.491 120.887 120.400 -0.007 0.000 2.057 246 K HA -0.245 4.074 4.320 -0.001 0.000 0.207 246 K C 2.134 178.714 176.600 -0.034 0.000 1.049 246 K CA 1.731 58.011 56.287 -0.012 0.000 0.931 246 K CB -0.241 32.255 32.500 -0.006 0.000 0.714 246 K HN 0.377 nan 8.250 nan 0.000 0.440 247 E N 1.666 121.837 120.200 -0.049 0.000 2.058 247 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 247 E C 1.904 178.430 176.600 -0.123 0.000 0.997 247 E CA 1.756 58.109 56.400 -0.078 0.000 0.801 247 E CB -0.302 29.351 29.700 -0.079 0.000 0.746 247 E HN 0.290 nan 8.360 nan 0.000 0.450 248 A N 0.448 123.195 122.820 -0.122 0.000 1.883 248 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 248 A C 2.413 179.930 177.584 -0.112 0.000 1.186 248 A CA 1.669 53.618 52.037 -0.146 0.000 0.624 248 A CB -0.887 18.059 19.000 -0.090 0.000 0.822 248 A HN 0.350 nan 8.150 nan 0.000 0.444 249 L N -1.186 120.003 121.223 -0.057 0.000 2.042 249 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 249 L C 2.782 179.625 176.870 -0.044 0.000 1.076 249 L CA 1.773 56.594 54.840 -0.032 0.000 0.749 249 L CB -0.495 41.561 42.059 -0.004 0.000 0.893 249 L HN 0.450 nan 8.230 nan 0.000 0.432 250 R N 0.446 120.913 120.500 -0.056 0.000 2.094 250 R HA -0.217 4.123 4.340 -0.001 0.000 0.239 250 R C 2.297 178.551 176.300 -0.075 0.000 1.137 250 R CA 1.832 57.899 56.100 -0.054 0.000 0.943 250 R CB -0.153 30.113 30.300 -0.057 0.000 0.850 250 R HN 0.238 nan 8.270 nan 0.000 0.433 251 I N 0.614 121.100 120.570 -0.139 0.000 2.179 251 I HA -0.204 3.966 4.170 -0.001 0.000 0.242 251 I C 2.591 178.635 176.117 -0.121 0.000 1.088 251 I CA 1.479 62.662 61.300 -0.195 0.000 1.357 251 I CB -1.534 36.186 38.000 -0.466 0.000 1.051 251 I HN 0.285 nan 8.210 nan 0.000 0.409 252 A N 1.006 123.763 122.820 -0.104 0.000 1.978 252 A HA -0.209 4.110 4.320 -0.001 0.000 0.220 252 A C 2.384 179.962 177.584 -0.010 0.000 1.170 252 A CA 1.586 53.600 52.037 -0.039 0.000 0.636 252 A CB -0.622 18.365 19.000 -0.022 0.000 0.810 252 A HN 0.377 nan 8.150 nan 0.000 0.448 253 R N -0.962 119.530 120.500 -0.013 0.000 2.299 253 R HA 0.075 4.414 4.340 -0.001 0.000 0.197 253 R C 1.884 178.187 176.300 0.005 0.000 0.971 253 R CA 0.742 56.843 56.100 0.001 0.000 1.030 253 R CB -0.030 30.271 30.300 0.002 0.000 0.932 253 R HN 0.657 nan 8.270 nan 0.000 0.477 254 Q N -0.633 119.168 119.800 0.001 0.000 2.402 254 Q HA 0.134 4.473 4.340 -0.001 0.000 0.206 254 Q C 0.103 176.119 176.000 0.026 0.000 0.919 254 Q CA 0.127 55.937 55.803 0.012 0.000 0.923 254 Q CB 0.439 29.183 28.738 0.009 0.000 1.048 254 Q HN 0.142 nan 8.270 nan 0.000 0.515 255 M N -0.445 119.173 119.600 0.029 0.000 2.240 255 M HA -0.016 4.464 4.480 -0.001 0.000 0.317 255 M C 0.912 177.237 176.300 0.041 0.000 1.087 255 M CA 1.047 56.375 55.300 0.047 0.000 1.176 255 M CB 0.528 33.165 32.600 0.061 0.000 1.439 255 M HN -0.088 nan 8.290 nan 0.000 0.452 256 T N -0.801 113.781 114.554 0.046 0.000 3.029 256 T HA 0.017 4.366 4.350 -0.001 0.000 0.256 256 T C 1.430 176.154 174.700 0.039 0.000 0.914 256 T CA 0.701 62.825 62.100 0.039 0.000 0.880 256 T CB 0.269 69.161 68.868 0.041 0.000 1.246 256 T HN 0.872 nan 8.240 nan 0.000 0.523 257 T N 0.446 115.027 114.554 0.045 0.000 2.896 257 T HA 0.184 4.534 4.350 -0.001 0.000 0.263 257 T C 1.076 175.801 174.700 0.040 0.000 1.050 257 T CA 0.978 63.104 62.100 0.043 0.000 1.140 257 T CB -0.044 68.854 68.868 0.049 0.000 0.877 257 T HN 0.457 nan 8.240 nan 0.000 0.457 258 S N -0.700 115.026 115.700 0.043 0.000 2.683 258 S HA 0.489 4.958 4.470 -0.001 0.000 0.269 258 S C -1.173 173.450 174.600 0.039 0.000 1.165 258 S CA -1.252 56.971 58.200 0.038 0.000 0.840 258 S CB 1.448 64.672 63.200 0.040 0.000 1.169 258 S HN 0.303 nan 8.310 nan 0.000 0.490 259 R N 1.078 121.598 120.500 0.034 0.000 2.594 259 R HA 0.364 4.703 4.340 -0.001 0.000 0.272 259 R C -0.980 175.344 176.300 0.040 0.000 1.074 259 R CA -0.004 56.117 56.100 0.034 0.000 1.105 259 R CB 0.293 30.610 30.300 0.030 0.000 1.008 259 R HN 0.594 nan 8.270 nan 0.000 0.472 260 K N 3.572 123.997 120.400 0.042 0.000 2.345 260 K HA 0.329 4.648 4.320 -0.001 0.000 0.255 260 K C -0.580 176.046 176.600 0.044 0.000 0.934 260 K CA -0.689 55.627 56.287 0.050 0.000 0.801 260 K CB 2.142 34.675 32.500 0.055 0.000 1.137 260 K HN 0.433 nan 8.250 nan 0.000 0.424 261 K N 1.370 121.798 120.400 0.046 0.000 2.156 261 K HA 0.381 4.700 4.320 -0.001 0.000 0.271 261 K C -0.318 176.314 176.600 0.053 0.000 0.995 261 K CA -0.785 55.529 56.287 0.046 0.000 0.890 261 K CB 1.502 34.024 32.500 0.037 0.000 1.073 261 K HN 0.173 nan 8.250 nan 0.000 0.454 262 V N 5.109 125.057 119.914 0.057 0.000 2.350 262 V HA 0.287 4.406 4.120 -0.001 0.000 0.276 262 V C -0.219 175.924 176.094 0.083 0.000 1.028 262 V CA -0.622 61.716 62.300 0.064 0.000 0.860 262 V CB 0.498 32.355 31.823 0.057 0.000 0.990 262 V HN 0.603 nan 8.190 nan 0.000 0.453 263 L N 7.736 129.018 121.223 0.098 0.000 2.490 263 L HA 0.393 4.733 4.340 -0.001 0.000 0.256 263 L C -2.499 174.478 176.870 0.179 0.000 1.089 263 L CA -1.496 53.416 54.840 0.119 0.000 0.916 263 L CB 2.317 44.423 42.059 0.079 0.000 1.188 263 L HN 0.439 nan 8.230 nan 0.000 0.476 264 P HA 0.014 nan 4.420 nan 0.000 0.271 264 P C -1.064 176.450 177.300 0.356 0.000 1.218 264 P CA -0.012 63.239 63.100 0.252 0.000 0.780 264 P CB 0.614 32.445 31.700 0.217 0.000 0.901 265 Y N 1.873 122.330 120.300 0.261 0.000 2.404 265 Y HA 0.257 4.806 4.550 -0.001 0.000 0.344 265 Y C 0.144 176.398 175.900 0.591 0.000 0.995 265 Y CA 0.323 58.663 58.100 0.400 0.000 1.201 265 Y CB 0.361 39.030 38.460 0.348 0.000 1.151 265 Y HN 0.317 nan 8.280 nan 0.000 0.517 266 Y N 4.417 125.073 120.300 0.594 0.000 2.393 266 Y HA 0.403 4.953 4.550 -0.000 0.000 0.341 266 Y C -1.389 174.899 175.900 0.648 0.000 0.988 266 Y CA -1.284 57.176 58.100 0.599 0.000 1.078 266 Y CB 0.875 39.603 38.460 0.448 0.000 1.203 266 Y HN 0.664 nan 8.280 nan 0.000 0.453 267 W N 7.417 128.733 121.300 0.027 0.000 2.666 267 W HA 0.270 4.928 4.660 -0.003 0.000 0.334 267 W C -0.637 175.755 176.519 -0.213 0.000 1.051 267 W CA -2.100 55.135 57.345 -0.184 0.000 1.224 267 W CB 0.863 29.860 29.460 -0.771 0.000 1.405 267 W HN 0.677 nan 8.180 nan 0.000 0.513 268 Y N 2.048 122.434 120.300 0.144 0.000 2.471 268 Y HA 0.393 4.943 4.550 -0.000 0.000 0.286 268 Y C 0.314 175.913 175.900 -0.502 0.000 1.188 268 Y CA -0.053 58.037 58.100 -0.018 0.000 1.286 268 Y CB -0.240 38.439 38.460 0.366 0.000 1.072 268 Y HN -0.186 nan 8.280 nan 0.000 0.517 269 K N 0.721 120.176 120.400 -1.575 0.000 2.208 269 K HA 0.263 4.582 4.320 -0.001 0.000 0.247 269 K C -1.443 174.476 176.600 -1.135 0.000 0.953 269 K CA -1.007 54.450 56.287 -1.383 0.000 0.837 269 K CB 1.271 32.774 32.500 -1.662 0.000 1.131 269 K HN 0.119 nan 8.250 nan 0.000 0.431 270 Y N 1.596 121.598 120.300 -0.498 0.000 2.402 270 Y HA -0.040 4.509 4.550 -0.002 0.000 0.333 270 Y C 2.045 177.771 175.900 -0.289 0.000 1.076 270 Y CA 0.261 58.221 58.100 -0.235 0.000 1.299 270 Y CB 0.777 39.245 38.460 0.014 0.000 1.197 270 Y HN 0.650 nan 8.280 nan 0.000 0.517 271 Q N 1.860 121.666 119.800 0.009 0.000 2.135 271 Q HA -0.220 4.119 4.340 -0.001 0.000 0.204 271 Q C 0.670 176.759 176.000 0.149 0.000 0.981 271 Q CA 1.911 57.800 55.803 0.143 0.000 0.856 271 Q CB 0.101 29.029 28.738 0.316 0.000 0.902 271 Q HN 0.884 nan 8.270 nan 0.000 0.425 272 D N -1.168 119.321 120.400 0.149 0.000 2.358 272 D HA 0.036 4.675 4.640 -0.001 0.000 0.224 272 D C 0.087 176.434 176.300 0.078 0.000 1.123 272 D CA 0.044 54.116 54.000 0.120 0.000 0.833 272 D CB 0.260 41.139 40.800 0.131 0.000 0.946 272 D HN 0.063 nan 8.370 nan 0.000 0.505 273 R N 0.430 120.961 120.500 0.052 0.000 2.621 273 R HA 0.106 4.445 4.340 -0.001 0.000 0.187 273 R C 0.489 176.763 176.300 -0.043 0.000 1.340 273 R CA -0.236 55.858 56.100 -0.010 0.000 1.251 273 R CB -0.010 30.270 30.300 -0.033 0.000 1.465 273 R HN -0.072 nan 8.270 nan 0.000 0.763 274 R N 0.417 120.869 120.500 -0.080 0.000 2.211 274 R HA -0.167 4.172 4.340 -0.001 0.000 0.240 274 R C 1.166 177.384 176.300 -0.137 0.000 1.144 274 R CA 1.938 57.940 56.100 -0.164 0.000 0.992 274 R CB 0.000 30.260 30.300 -0.068 0.000 0.869 274 R HN 0.499 nan 8.270 nan 0.000 0.462 275 D N -0.114 120.233 120.400 -0.089 0.000 2.219 275 D HA -0.086 4.553 4.640 -0.001 0.000 0.205 275 D C 0.196 176.449 176.300 -0.078 0.000 0.970 275 D CA 0.780 54.735 54.000 -0.076 0.000 0.851 275 D CB -0.177 40.579 40.800 -0.074 0.000 0.943 275 D HN -0.035 nan 8.370 nan 0.000 0.488 276 T N 1.966 116.481 114.554 -0.066 0.000 2.806 276 T HA 0.204 4.553 4.350 -0.001 0.000 0.290 276 T C -0.201 174.505 174.700 0.011 0.000 0.966 276 T CA -0.654 61.450 62.100 0.006 0.000 1.060 276 T CB 1.771 70.659 68.868 0.033 0.000 0.927 276 T HN 0.002 nan 8.240 nan 0.000 0.485 277 D N 1.847 122.206 120.400 -0.070 0.000 2.312 277 D HA 0.272 4.911 4.640 -0.001 0.000 0.248 277 D C 0.254 176.497 176.300 -0.095 0.000 1.086 277 D CA -0.649 53.194 54.000 -0.261 0.000 0.948 277 D CB 0.976 41.340 40.800 -0.726 0.000 1.162 277 D HN 0.175 nan 8.370 nan 0.000 0.446 278 L N 1.219 122.305 121.223 -0.229 0.000 2.514 278 L HA -0.024 4.315 4.340 -0.001 0.000 0.280 278 L C 1.251 178.279 176.870 0.264 0.000 1.223 278 L CA 0.284 55.011 54.840 -0.190 0.000 0.864 278 L CB -0.002 41.987 42.059 -0.117 0.000 1.118 278 L HN 0.406 nan 8.230 nan 0.000 0.494 279 S N 4.007 119.935 115.700 0.381 0.000 2.584 279 S HA 0.141 4.610 4.470 -0.001 0.000 0.270 279 S C 1.290 176.036 174.600 0.244 0.000 1.346 279 S CA 0.020 58.414 58.200 0.324 0.000 1.018 279 S CB 0.524 63.925 63.200 0.337 0.000 0.899 279 S HN 0.700 nan 8.310 nan 0.000 0.542 280 R N 1.462 122.073 120.500 0.186 0.000 2.092 280 R HA -0.058 4.281 4.340 -0.001 0.000 0.231 280 R C 2.230 178.592 176.300 0.105 0.000 1.119 280 R CA 1.426 57.598 56.100 0.120 0.000 0.970 280 R CB -1.102 29.244 30.300 0.076 0.000 0.864 280 R HN 0.817 nan 8.270 nan 0.000 0.440 281 A N 1.488 124.374 122.820 0.110 0.000 1.865 281 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 281 A C 1.717 179.362 177.584 0.101 0.000 1.191 281 A CA 1.937 54.028 52.037 0.089 0.000 0.623 281 A CB -0.678 18.371 19.000 0.081 0.000 0.826 281 A HN 0.439 nan 8.150 nan 0.000 0.444 282 D N -0.146 120.340 120.400 0.143 0.000 2.144 282 D HA -0.101 4.539 4.640 -0.001 0.000 0.199 282 D C 1.952 178.345 176.300 0.156 0.000 0.984 282 D CA 0.879 54.970 54.000 0.151 0.000 0.834 282 D CB -0.299 40.625 40.800 0.207 0.000 0.955 282 D HN 0.455 nan 8.370 nan 0.000 0.465 283 L N 0.838 122.160 121.223 0.165 0.000 2.017 283 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 283 L C 2.360 179.277 176.870 0.079 0.000 1.073 283 L CA 1.225 56.165 54.840 0.167 0.000 0.745 283 L CB -0.278 41.865 42.059 0.141 0.000 0.894 283 L HN 0.033 nan 8.230 nan 0.000 0.432 284 E N -0.076 120.158 120.200 0.057 0.000 2.072 284 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 284 E C 2.253 178.864 176.600 0.019 0.000 0.985 284 E CA 1.107 57.521 56.400 0.023 0.000 0.801 284 E CB -0.142 29.571 29.700 0.022 0.000 0.750 284 E HN 0.498 nan 8.360 nan 0.000 0.452 285 A N 1.544 124.387 122.820 0.038 0.000 1.897 285 A HA -0.154 4.165 4.320 -0.001 0.000 0.215 285 A C 2.504 180.108 177.584 0.033 0.000 1.181 285 A CA 2.003 54.059 52.037 0.030 0.000 0.620 285 A CB -0.957 18.063 19.000 0.035 0.000 0.821 285 A HN 0.383 nan 8.150 nan 0.000 0.443 286 T N -1.462 113.132 114.554 0.067 0.000 2.857 286 T HA -0.003 4.346 4.350 -0.001 0.000 0.266 286 T C 1.798 176.502 174.700 0.007 0.000 1.048 286 T CA 1.314 63.468 62.100 0.090 0.000 1.139 286 T CB -0.554 68.438 68.868 0.205 0.000 0.874 286 T HN 0.276 nan 8.240 nan 0.000 0.455 287 L N 0.216 121.385 121.223 -0.089 0.000 2.201 287 L HA 0.128 4.467 4.340 -0.001 0.000 0.212 287 L C 3.131 179.933 176.870 -0.113 0.000 1.105 287 L CA 1.082 55.779 54.840 -0.237 0.000 0.775 287 L CB -0.537 41.349 42.059 -0.289 0.000 0.913 287 L HN 0.240 nan 8.230 nan 0.000 0.440 288 R N 0.558 121.022 120.500 -0.062 0.000 2.115 288 R HA -0.163 4.176 4.340 -0.001 0.000 0.226 288 R C 2.312 178.591 176.300 -0.035 0.000 1.100 288 R CA 0.932 57.001 56.100 -0.052 0.000 0.980 288 R CB 0.108 30.389 30.300 -0.032 0.000 0.875 288 R HN -0.008 nan 8.270 nan 0.000 0.445 289 K N 1.053 121.445 120.400 -0.014 0.000 2.057 289 K HA -0.031 4.288 4.320 -0.001 0.000 0.206 289 K C 1.726 178.339 176.600 0.020 0.000 1.050 289 K CA 1.425 57.716 56.287 0.007 0.000 0.935 289 K CB -0.292 32.221 32.500 0.023 0.000 0.715 289 K HN 0.208 nan 8.250 nan 0.000 0.439 290 I N 0.083 120.666 120.570 0.021 0.000 2.142 290 I HA -0.281 3.888 4.170 -0.001 0.000 0.240 290 I C 1.956 178.144 176.117 0.119 0.000 1.078 290 I CA 1.602 62.951 61.300 0.081 0.000 1.343 290 I CB -0.461 37.574 38.000 0.059 0.000 1.046 290 I HN 0.180 nan 8.210 nan 0.000 0.405 291 T N 0.202 114.774 114.554 0.030 0.000 2.708 291 T HA -0.173 4.177 4.350 -0.001 0.000 0.266 291 T C 1.471 176.125 174.700 -0.076 0.000 1.037 291 T CA 1.635 63.657 62.100 -0.131 0.000 1.146 291 T CB -0.286 68.388 68.868 -0.324 0.000 0.865 291 T HN 0.301 nan 8.240 nan 0.000 0.435 292 D N 1.038 121.409 120.400 -0.048 0.000 2.178 292 D HA 0.012 4.651 4.640 -0.001 0.000 0.202 292 D C 1.984 178.286 176.300 0.003 0.000 0.974 292 D CA 0.570 54.553 54.000 -0.027 0.000 0.841 292 D CB -0.345 40.442 40.800 -0.021 0.000 0.953 292 D HN 0.320 nan 8.370 nan 0.000 0.478 293 L N -0.389 120.849 121.223 0.026 0.000 2.376 293 L HA 0.037 4.376 4.340 -0.001 0.000 0.219 293 L C 1.367 178.268 176.870 0.053 0.000 1.133 293 L CA 0.800 55.663 54.840 0.038 0.000 0.816 293 L CB -0.128 41.958 42.059 0.044 0.000 0.933 293 L HN 0.191 nan 8.230 nan 0.000 0.449 294 G N -0.546 108.299 108.800 0.075 0.000 2.141 294 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.195 294 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.195 294 G C 0.273 175.262 174.900 0.148 0.000 1.012 294 G CA -0.108 45.050 45.100 0.096 0.000 0.696 294 G HN 0.482 nan 8.290 nan 0.000 0.508 295 A N -0.347 122.599 122.820 0.211 0.000 2.310 295 A HA 0.596 4.915 4.320 -0.001 0.000 0.260 295 A C 1.097 178.844 177.584 0.272 0.000 1.112 295 A CA 0.508 52.674 52.037 0.215 0.000 0.804 295 A CB 0.386 19.523 19.000 0.228 0.000 1.081 295 A HN 0.210 nan 8.150 nan 0.000 0.499 296 D N -0.204 120.278 120.400 0.137 0.000 2.340 296 D HA 0.351 4.990 4.640 -0.001 0.000 0.220 296 D C 0.842 176.974 176.300 -0.280 0.000 1.039 296 D CA 1.425 55.455 54.000 0.051 0.000 0.866 296 D CB 0.312 41.135 40.800 0.039 0.000 0.913 296 D HN 0.903 nan 8.370 nan 0.000 0.523 297 G N 0.847 109.323 108.800 -0.540 0.000 2.302 297 G HA2 0.229 4.188 3.960 -0.001 0.000 0.276 297 G HA3 0.229 4.188 3.960 -0.001 0.000 0.276 297 G C -1.481 173.299 174.900 -0.200 0.000 1.316 297 G CA -0.604 43.802 45.100 -1.156 0.000 0.988 297 G HN 0.173 nan 8.290 nan 0.000 0.479 298 F N -2.012 117.796 119.950 -0.236 0.000 2.741 298 F HA 0.865 5.391 4.527 -0.001 0.000 0.313 298 F C -1.136 174.699 175.800 0.058 0.000 1.153 298 F CA -1.578 56.415 58.000 -0.011 0.000 0.931 298 F CB 1.354 40.381 39.000 0.046 0.000 1.335 298 F HN 0.508 nan 8.300 nan 0.000 0.460 299 I N 2.553 123.223 120.570 0.167 0.000 2.418 299 I HA 0.394 4.564 4.170 -0.001 0.000 0.287 299 I C -0.930 175.269 176.117 0.136 0.000 1.008 299 I CA -0.601 60.676 61.300 -0.038 0.000 1.104 299 I CB 1.896 39.605 38.000 -0.485 0.000 1.264 299 I HN 0.463 nan 8.210 nan 0.000 0.438 300 I N 5.549 126.245 120.570 0.210 0.000 2.337 300 I HA 0.177 4.346 4.170 -0.001 0.000 0.291 300 I C -0.569 175.667 176.117 0.198 0.000 1.046 300 I CA -0.071 61.446 61.300 0.362 0.000 1.324 300 I CB 0.497 38.720 38.000 0.371 0.000 1.409 300 I HN 0.565 nan 8.210 nan 0.000 0.494 301 W N 6.404 127.790 121.300 0.143 0.000 2.655 301 W HA 0.776 5.435 4.660 -0.003 0.000 0.358 301 W C -0.161 176.356 176.519 -0.003 0.000 1.100 301 W CA -0.360 57.020 57.345 0.058 0.000 1.195 301 W CB 1.879 31.462 29.460 0.206 0.000 1.403 301 W HN 0.463 nan 8.180 nan 0.000 0.589 302 G N 1.403 109.344 108.800 -1.432 0.000 2.698 302 G HA2 0.419 4.378 3.960 -0.001 0.000 0.293 302 G HA3 0.419 4.378 3.960 -0.001 0.000 0.293 302 G C -1.758 171.907 174.900 -2.059 0.000 1.437 302 G CA -0.807 43.459 45.100 -1.391 0.000 0.852 302 G HN 0.494 nan 8.290 nan 0.000 0.499 303 S N -0.810 114.089 115.700 -1.335 0.000 2.586 303 S HA 0.427 4.897 4.470 -0.001 0.000 0.274 303 S C 1.764 176.064 174.600 -0.500 0.000 1.281 303 S CA 0.377 58.088 58.200 -0.816 0.000 1.035 303 S CB 1.106 64.101 63.200 -0.341 0.000 0.962 303 S HN 1.391 nan 8.310 nan 0.000 0.512 304 S N 2.596 118.056 115.700 -0.401 0.000 2.507 304 S HA -0.050 4.419 4.470 -0.001 0.000 0.235 304 S C 0.694 175.150 174.600 -0.239 0.000 0.988 304 S CA 0.667 58.651 58.200 -0.361 0.000 0.944 304 S CB -0.289 62.705 63.200 -0.342 0.000 0.762 304 S HN 0.773 nan 8.310 nan 0.000 0.526 305 D N 1.777 122.076 120.400 -0.169 0.000 2.347 305 D HA 0.042 4.681 4.640 -0.001 0.000 0.213 305 D C 0.656 176.909 176.300 -0.078 0.000 0.985 305 D CA 0.528 54.471 54.000 -0.096 0.000 0.879 305 D CB -0.151 40.619 40.800 -0.049 0.000 0.919 305 D HN 0.436 nan 8.370 nan 0.000 0.526 306 D N 0.146 120.481 120.400 -0.109 0.000 2.349 306 D HA 0.091 4.730 4.640 -0.001 0.000 0.214 306 D C 1.265 177.515 176.300 -0.084 0.000 1.063 306 D CA 0.158 54.119 54.000 -0.064 0.000 0.847 306 D CB 0.931 41.719 40.800 -0.021 0.000 0.933 306 D HN 0.411 nan 8.370 nan 0.000 0.513 307 I N -1.266 119.218 120.570 -0.143 0.000 2.944 307 I HA 0.247 4.417 4.170 -0.001 0.000 0.330 307 I C -0.241 175.823 176.117 -0.089 0.000 1.482 307 I CA -0.598 60.632 61.300 -0.117 0.000 0.880 307 I CB 0.074 37.940 38.000 -0.223 0.000 1.728 307 I HN -0.310 nan 8.210 nan 0.000 0.561 308 N N 1.261 119.925 118.700 -0.059 0.000 2.320 308 N HA 0.158 4.898 4.740 -0.001 0.000 0.237 308 N C 0.044 175.583 175.510 0.049 0.000 1.129 308 N CA 0.164 53.194 53.050 -0.033 0.000 0.854 308 N CB 0.273 38.724 38.487 -0.060 0.000 1.083 308 N HN 0.579 nan 8.380 nan 0.000 0.504 309 T N -4.857 109.742 114.554 0.076 0.000 2.840 309 T HA 0.298 4.647 4.350 -0.001 0.000 0.317 309 T C 0.402 175.024 174.700 -0.129 0.000 1.401 309 T CA -0.910 61.217 62.100 0.046 0.000 1.028 309 T CB 2.138 70.993 68.868 -0.021 0.000 1.317 309 T HN -0.141 nan 8.240 nan 0.000 0.495 310 K N 0.447 120.505 120.400 -0.569 0.000 2.032 310 K HA -0.111 4.209 4.320 -0.001 0.000 0.209 310 K C 2.387 178.787 176.600 -0.335 0.000 1.048 310 K CA 1.774 57.487 56.287 -0.957 0.000 0.927 310 K CB -0.862 31.041 32.500 -0.994 0.000 0.712 310 K HN 0.745 nan 8.250 nan 0.000 0.441 311 A N 1.550 124.253 122.820 -0.194 0.000 1.883 311 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 311 A C 2.030 179.602 177.584 -0.020 0.000 1.186 311 A CA 1.982 53.968 52.037 -0.084 0.000 0.624 311 A CB -0.378 18.587 19.000 -0.058 0.000 0.822 311 A HN 0.331 nan 8.150 nan 0.000 0.444 312 K N -0.933 119.463 120.400 -0.006 0.000 2.057 312 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 312 K C 2.089 178.767 176.600 0.130 0.000 1.050 312 K CA 1.353 57.671 56.287 0.052 0.000 0.935 312 K CB -0.498 32.020 32.500 0.029 0.000 0.715 312 K HN 0.567 nan 8.250 nan 0.000 0.439 313 c N 1.122 119.800 118.600 0.129 0.000 2.413 313 c HA -0.115 4.454 4.570 -0.001 0.000 0.276 313 c C 2.533 176.812 174.090 0.314 0.000 1.236 313 c CA 0.633 57.134 56.329 0.285 0.000 1.735 313 c CB -0.878 41.825 42.510 0.322 0.000 2.031 313 c HN 0.421 nan 8.230 nan 0.000 0.474 314 L N 0.367 121.678 121.223 0.145 0.000 2.012 314 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 314 L C 2.957 179.905 176.870 0.131 0.000 1.073 314 L CA 1.614 56.516 54.840 0.102 0.000 0.748 314 L CB -0.807 41.266 42.059 0.024 0.000 0.891 314 L HN 0.435 nan 8.230 nan 0.000 0.431 315 Q N -0.096 119.784 119.800 0.133 0.000 2.084 315 Q HA -0.265 4.075 4.340 -0.001 0.000 0.202 315 Q C 2.234 178.365 176.000 0.217 0.000 0.978 315 Q CA 1.923 57.809 55.803 0.139 0.000 0.844 315 Q CB -0.280 28.522 28.738 0.108 0.000 0.898 315 Q HN 0.444 nan 8.270 nan 0.000 0.426 316 F N 1.416 121.453 119.950 0.146 0.000 2.134 316 F HA -0.162 4.364 4.527 -0.001 0.000 0.299 316 F C 2.508 178.482 175.800 0.289 0.000 1.097 316 F CA 1.782 59.891 58.000 0.181 0.000 1.264 316 F CB -0.289 38.793 39.000 0.136 0.000 1.001 316 F HN 0.056 nan 8.300 nan 0.000 0.479 317 R N 0.847 121.502 120.500 0.259 0.000 2.083 317 R HA -0.196 4.144 4.340 -0.001 0.000 0.237 317 R C 2.243 178.530 176.300 -0.023 0.000 1.137 317 R CA 2.220 58.392 56.100 0.119 0.000 0.951 317 R CB -0.765 29.558 30.300 0.039 0.000 0.851 317 R HN 0.441 nan 8.270 nan 0.000 0.434 318 E N -1.147 119.067 120.200 0.024 0.000 2.038 318 E HA -0.266 4.083 4.350 -0.001 0.000 0.195 318 E C 1.796 178.402 176.600 0.012 0.000 1.000 318 E CA 1.664 58.075 56.400 0.018 0.000 0.803 318 E CB -0.317 29.410 29.700 0.047 0.000 0.750 318 E HN 0.426 nan 8.360 nan 0.000 0.448 319 Y N 1.202 121.429 120.300 -0.122 0.000 2.181 319 Y HA -0.254 4.296 4.550 -0.000 0.000 0.288 319 Y C 2.161 177.910 175.900 -0.251 0.000 1.146 319 Y CA 1.347 59.356 58.100 -0.151 0.000 1.164 319 Y CB -0.400 37.989 38.460 -0.120 0.000 0.982 319 Y HN 0.065 nan 8.280 nan 0.000 0.515 320 L N 1.296 122.278 121.223 -0.401 0.000 1.963 320 L HA -0.333 4.006 4.340 -0.001 0.000 0.220 320 L C 1.954 178.621 176.870 -0.339 0.000 1.076 320 L CA 2.440 57.022 54.840 -0.429 0.000 0.772 320 L CB -1.268 40.608 42.059 -0.306 0.000 0.892 320 L HN 0.311 nan 8.230 nan 0.000 0.435 321 N N -0.419 118.185 118.700 -0.160 0.000 2.331 321 N HA -0.126 4.613 4.740 -0.001 0.000 0.180 321 N C 1.370 176.813 175.510 -0.112 0.000 1.019 321 N CA 1.508 54.527 53.050 -0.052 0.000 0.881 321 N CB -0.311 38.197 38.487 0.035 0.000 0.972 321 N HN 0.546 nan 8.380 nan 0.000 0.435 322 N N -0.291 118.320 118.700 -0.149 0.000 2.356 322 N HA 0.034 4.773 4.740 -0.001 0.000 0.178 322 N C 1.017 176.417 175.510 -0.183 0.000 1.075 322 N CA 0.477 53.459 53.050 -0.115 0.000 0.889 322 N CB 0.581 39.039 38.487 -0.047 0.000 0.999 322 N HN 0.107 nan 8.380 nan 0.000 0.464 323 E N -0.479 119.504 120.200 -0.363 0.000 3.596 323 E HA 0.118 4.467 4.350 -0.001 0.000 0.188 323 E C 1.411 177.721 176.600 -0.484 0.000 1.232 323 E CA -0.107 56.044 56.400 -0.416 0.000 1.460 323 E CB -0.629 28.749 29.700 -0.537 0.000 1.513 323 E HN 0.003 nan 8.360 nan 0.000 0.530 324 L N 1.839 122.606 121.223 -0.760 0.000 1.970 324 L HA -0.027 4.312 4.340 -0.001 0.000 0.212 324 L C 2.109 178.766 176.870 -0.355 0.000 1.071 324 L CA 2.768 57.346 54.840 -0.436 0.000 0.751 324 L CB -1.083 40.750 42.059 -0.376 0.000 0.889 324 L HN 0.282 nan 8.230 nan 0.000 0.432 325 G N -0.560 107.880 108.800 -0.600 0.000 2.514 325 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 325 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 325 G C -0.614 173.821 174.900 -0.774 0.000 1.198 325 G CA 1.091 45.536 45.100 -1.092 0.000 0.780 325 G HN 0.398 nan 8.290 nan 0.000 0.565 326 P HA -0.091 nan 4.420 nan 0.000 0.215 326 P C 2.252 179.482 177.300 -0.117 0.000 1.157 326 P CA 2.230 65.201 63.100 -0.216 0.000 0.874 326 P CB -0.248 31.363 31.700 -0.149 0.000 0.790 327 A N -0.572 122.175 122.820 -0.123 0.000 1.865 327 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 327 A C 2.405 179.989 177.584 -0.001 0.000 1.191 327 A CA 2.190 54.198 52.037 -0.048 0.000 0.623 327 A CB -1.796 17.179 19.000 -0.041 0.000 0.826 327 A HN 0.031 nan 8.150 nan 0.000 0.444 328 V N 0.147 120.067 119.914 0.009 0.000 2.282 328 V HA -0.314 3.805 4.120 -0.001 0.000 0.249 328 V C 2.587 178.744 176.094 0.105 0.000 1.057 328 V CA 2.556 64.930 62.300 0.122 0.000 1.032 328 V CB -0.643 31.271 31.823 0.152 0.000 0.645 328 V HN 0.650 nan 8.190 nan 0.000 0.447 329 K N -0.511 119.926 120.400 0.062 0.000 2.057 329 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 329 K C 2.412 179.048 176.600 0.060 0.000 1.050 329 K CA 1.359 57.702 56.287 0.093 0.000 0.935 329 K CB -0.043 32.547 32.500 0.150 0.000 0.715 329 K HN 0.421 nan 8.250 nan 0.000 0.439 330 R N -0.073 120.448 120.500 0.034 0.000 2.057 330 R HA -0.050 4.289 4.340 -0.001 0.000 0.229 330 R C 2.040 178.346 176.300 0.010 0.000 1.136 330 R CA 1.057 57.168 56.100 0.018 0.000 0.952 330 R CB -0.382 29.922 30.300 0.006 0.000 0.848 330 R HN 0.065 nan 8.270 nan 0.000 0.430 331 I N 0.733 121.310 120.570 0.011 0.000 4.097 331 I HA -0.096 4.073 4.170 -0.001 0.000 0.198 331 I C 2.410 178.520 176.117 -0.013 0.000 1.006 331 I CA 1.231 62.524 61.300 -0.012 0.000 1.446 331 I CB -0.930 37.059 38.000 -0.018 0.000 1.316 331 I HN 0.089 nan 8.210 nan 0.000 0.425 332 A N 0.972 123.817 122.820 0.042 0.000 1.887 332 A HA -0.197 4.122 4.320 -0.001 0.000 0.225 332 A C 1.356 179.014 177.584 0.123 0.000 1.464 332 A CA 1.944 54.052 52.037 0.119 0.000 0.717 332 A CB -1.590 17.793 19.000 0.639 0.000 0.848 332 A HN 0.382 nan 8.150 nan 0.000 0.477 333 L N 0.000 121.311 121.223 0.146 0.000 2.949 333 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 333 L CA 0.000 54.907 54.840 0.111 0.000 0.813 333 L CB 0.000 42.127 42.059 0.114 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502