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 2bwj_1_D DATA FIRST_RESID 5 DATA SEQUENCE MEDLRKCKII FIIGGPGSGK GTQCEKLVEK YGFTHLSTGE LLREELASES DATA SEQUENCE ERSKLIRDIM ERGDLVPSGI VLELLKEAMV ASLGDTRGFL IDGYPREVKQ DATA SEQUENCE GEEFGRRIGD PQLVICMDCS ADTMTNRLLQ MSRSSLPVDD TTKTIAKRLE DATA SEQUENCE AYYRASIPVI AYYETKTQLH KINAEGTPED VFLQLCTAID SI 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.295 176.300 -0.009 0.000 1.140 5 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 5 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 6 E N 1.445 121.645 120.200 0.000 0.000 2.106 6 E HA 0.080 4.430 4.350 -0.000 0.000 0.192 6 E C 1.777 178.387 176.600 0.016 0.000 0.984 6 E CA 3.009 59.414 56.400 0.007 0.000 0.806 6 E CB -1.840 27.864 29.700 0.007 0.000 0.750 6 E HN 1.404 nan 8.360 nan 0.000 0.458 7 D N -0.193 120.218 120.400 0.018 0.000 2.117 7 D HA 0.157 4.797 4.640 -0.000 0.000 0.197 7 D C 2.325 178.652 176.300 0.045 0.000 0.987 7 D CA 2.830 56.848 54.000 0.030 0.000 0.829 7 D CB -0.992 39.826 40.800 0.029 0.000 0.961 7 D HN 0.906 nan 8.370 nan 0.000 0.460 8 L N -0.390 120.853 121.223 0.033 0.000 2.291 8 L HA 0.465 4.805 4.340 -0.000 0.000 0.214 8 L C 3.001 179.888 176.870 0.027 0.000 1.120 8 L CA 2.201 57.061 54.840 0.033 0.000 0.799 8 L CB -2.012 40.036 42.059 -0.018 0.000 0.925 8 L HN 0.727 nan 8.230 nan 0.000 0.446 9 R N 0.324 120.835 120.500 0.018 0.000 2.240 9 R HA 0.360 4.700 4.340 -0.000 0.000 0.203 9 R C 1.792 178.118 176.300 0.044 0.000 1.011 9 R CA 1.335 57.448 56.100 0.022 0.000 1.007 9 R CB -1.145 29.161 30.300 0.011 0.000 0.911 9 R HN 0.904 nan 8.270 nan 0.000 0.468 10 K N 0.342 120.772 120.400 0.050 0.000 3.082 10 K HA 0.559 4.879 4.320 -0.000 0.000 0.203 10 K C -0.244 176.396 176.600 0.065 0.000 1.177 10 K CA -0.086 56.231 56.287 0.051 0.000 1.041 10 K CB -1.154 31.367 32.500 0.035 0.000 1.312 10 K HN 0.990 nan 8.250 nan 0.000 0.526 11 C N -2.477 116.881 119.300 0.097 0.000 3.318 11 C HA 0.919 5.379 4.460 -0.000 0.000 0.322 11 C C 0.103 175.187 174.990 0.155 0.000 1.398 11 C CA -0.514 58.573 59.018 0.115 0.000 1.339 11 C CB 1.019 28.847 27.740 0.147 0.000 1.668 11 C HN 0.840 nan 8.230 nan 0.000 0.462 12 K N 1.262 121.743 120.400 0.135 0.000 2.378 12 K HA 0.592 4.912 4.320 -0.000 0.000 0.288 12 K C -0.346 176.435 176.600 0.302 0.000 1.057 12 K CA 0.501 56.888 56.287 0.166 0.000 0.971 12 K CB -0.225 32.339 32.500 0.107 0.000 0.975 12 K HN 1.664 nan 8.250 nan 0.000 0.475 13 I N -1.362 119.382 120.570 0.289 0.000 2.499 13 I HA 0.833 5.003 4.170 -0.000 0.000 0.288 13 I C -0.482 175.744 176.117 0.182 0.000 1.048 13 I CA -1.094 60.419 61.300 0.355 0.000 1.062 13 I CB 1.853 40.085 38.000 0.386 0.000 1.238 13 I HN 0.551 nan 8.210 nan 0.000 0.426 14 I N 5.173 125.863 120.570 0.200 0.000 2.465 14 I HA 0.652 4.822 4.170 -0.000 0.000 0.291 14 I C -1.153 175.091 176.117 0.211 0.000 1.014 14 I CA -0.803 60.532 61.300 0.059 0.000 1.093 14 I CB 1.613 39.594 38.000 -0.033 0.000 1.267 14 I HN 0.646 nan 8.210 nan 0.000 0.431 15 F N 4.938 124.830 119.950 -0.095 0.000 2.375 15 F HA 0.711 5.238 4.527 -0.000 0.000 0.333 15 F C 0.266 176.006 175.800 -0.101 0.000 1.104 15 F CA -0.676 57.255 58.000 -0.115 0.000 1.149 15 F CB 1.704 40.572 39.000 -0.220 0.000 1.190 15 F HN 0.619 nan 8.300 nan 0.000 0.533 16 I N 4.592 125.227 120.570 0.109 0.000 2.466 16 I HA 0.489 4.659 4.170 -0.000 0.000 0.289 16 I C -1.364 174.785 176.117 0.054 0.000 1.026 16 I CA -0.534 60.791 61.300 0.043 0.000 1.078 16 I CB 1.506 39.495 38.000 -0.018 0.000 1.249 16 I HN 0.469 nan 8.210 nan 0.000 0.429 17 I N 6.881 127.496 120.570 0.075 0.000 2.498 17 I HA 0.788 4.958 4.170 -0.000 0.000 0.290 17 I C -0.113 176.089 176.117 0.141 0.000 1.032 17 I CA -0.587 60.792 61.300 0.131 0.000 1.073 17 I CB 2.042 40.138 38.000 0.159 0.000 1.251 17 I HN 0.698 nan 8.210 nan 0.000 0.426 18 G N 3.129 111.989 108.800 0.101 0.000 2.691 18 G HA2 0.510 4.470 3.960 -0.000 0.000 0.298 18 G HA3 0.510 4.470 3.960 -0.000 0.000 0.298 18 G C -0.671 173.813 174.900 -0.693 0.000 1.471 18 G CA -0.558 44.462 45.100 -0.133 0.000 0.912 18 G HN 0.835 nan 8.290 nan 0.000 0.553 19 G N 1.004 109.059 108.800 -1.241 0.000 2.664 19 G HA2 0.531 4.491 3.960 -0.000 0.000 0.242 19 G HA3 0.531 4.491 3.960 -0.000 0.000 0.242 19 G C -2.024 172.522 174.900 -0.590 0.000 1.225 19 G CA -0.812 43.403 45.100 -1.474 0.000 0.849 19 G HN 0.507 nan 8.290 nan 0.000 0.581 20 P HA 0.116 nan 4.420 nan 0.000 0.263 20 P C 0.815 178.016 177.300 -0.166 0.000 1.195 20 P CA 1.319 64.293 63.100 -0.210 0.000 0.762 20 P CB 0.732 32.345 31.700 -0.145 0.000 0.799 21 G N 3.101 111.830 108.800 -0.118 0.000 2.160 21 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.251 21 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.251 21 G C 0.831 175.682 174.900 -0.082 0.000 1.008 21 G CA 0.448 45.498 45.100 -0.083 0.000 0.724 21 G HN 0.628 nan 8.290 nan 0.000 0.514 22 S N -0.876 114.757 115.700 -0.111 0.000 2.562 22 S HA 0.412 4.882 4.470 -0.000 0.000 0.221 22 S C 2.061 176.631 174.600 -0.050 0.000 0.975 22 S CA 1.120 59.269 58.200 -0.085 0.000 0.918 22 S CB 0.326 63.450 63.200 -0.126 0.000 0.772 22 S HN 2.315 nan 8.310 nan 0.000 0.531 23 G N 1.656 110.427 108.800 -0.047 0.000 2.149 23 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.235 23 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.235 23 G C 0.530 175.418 174.900 -0.021 0.000 1.018 23 G CA 0.493 45.576 45.100 -0.028 0.000 0.728 23 G HN 0.567 nan 8.290 nan 0.000 0.508 24 K N -0.072 120.310 120.400 -0.031 0.000 2.007 24 K HA 0.105 4.425 4.320 -0.000 0.000 0.206 24 K C 2.809 179.411 176.600 0.004 0.000 1.047 24 K CA 1.762 58.038 56.287 -0.018 0.000 0.937 24 K CB -0.735 31.747 32.500 -0.031 0.000 0.718 24 K HN 0.426 nan 8.250 nan 0.000 0.438 25 G N 0.220 109.027 108.800 0.011 0.000 2.529 25 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.219 25 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.219 25 G C 1.564 176.483 174.900 0.031 0.000 1.177 25 G CA 1.857 46.981 45.100 0.040 0.000 0.773 25 G HN 0.530 nan 8.290 nan 0.000 0.573 26 T N -0.822 113.731 114.554 -0.001 0.000 2.759 26 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 26 T C 2.329 177.007 174.700 -0.037 0.000 1.042 26 T CA 2.032 64.119 62.100 -0.022 0.000 1.140 26 T CB -0.281 68.567 68.868 -0.034 0.000 0.864 26 T HN 0.236 nan 8.240 nan 0.000 0.455 27 Q N 0.076 119.865 119.800 -0.018 0.000 2.123 27 Q HA 0.002 4.342 4.340 -0.000 0.000 0.199 27 Q C 2.802 178.802 176.000 0.001 0.000 0.966 27 Q CA 1.379 57.182 55.803 0.001 0.000 0.845 27 Q CB -1.072 27.692 28.738 0.043 0.000 0.907 27 Q HN 0.662 nan 8.270 nan 0.000 0.439 28 C N 0.984 120.269 119.300 -0.025 0.000 2.425 28 C HA -0.114 4.346 4.460 -0.000 0.000 0.277 28 C C 2.469 177.433 174.990 -0.042 0.000 1.280 28 C CA 0.609 59.559 59.018 -0.113 0.000 1.744 28 C CB -0.772 26.842 27.740 -0.210 0.000 1.989 28 C HN 0.559 nan 8.230 nan 0.000 0.491 29 E N 1.178 121.394 120.200 0.026 0.000 2.077 29 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 29 E C 2.549 179.139 176.600 -0.018 0.000 0.989 29 E CA 1.842 58.263 56.400 0.035 0.000 0.800 29 E CB -0.163 29.547 29.700 0.017 0.000 0.746 29 E HN 0.739 nan 8.360 nan 0.000 0.452 30 K N 1.133 121.474 120.400 -0.097 0.000 2.097 30 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 30 K C 1.914 178.543 176.600 0.048 0.000 1.050 30 K CA 1.202 57.349 56.287 -0.234 0.000 0.938 30 K CB -0.970 31.085 32.500 -0.741 0.000 0.718 30 K HN 0.062 nan 8.250 nan 0.000 0.442 31 L N 0.269 121.592 121.223 0.167 0.000 2.156 31 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 31 L C 2.563 179.524 176.870 0.150 0.000 1.095 31 L CA 0.594 55.554 54.840 0.200 0.000 0.770 31 L CB -0.286 41.782 42.059 0.015 0.000 0.914 31 L HN 0.189 nan 8.230 nan 0.000 0.439 32 V N -0.207 119.767 119.914 0.101 0.000 2.261 32 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 32 V C 2.556 178.729 176.094 0.132 0.000 1.047 32 V CA 2.076 64.460 62.300 0.139 0.000 1.015 32 V CB -0.367 31.533 31.823 0.129 0.000 0.642 32 V HN 0.391 nan 8.190 nan 0.000 0.446 33 E N -0.648 119.608 120.200 0.093 0.000 2.268 33 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 33 E C 2.132 178.794 176.600 0.103 0.000 0.995 33 E CA 1.107 57.551 56.400 0.073 0.000 0.836 33 E CB -0.426 29.291 29.700 0.028 0.000 0.763 33 E HN 0.882 nan 8.360 nan 0.000 0.491 34 K N -1.395 119.106 120.400 0.168 0.000 2.355 34 K HA 0.347 4.667 4.320 -0.000 0.000 0.198 34 K C 1.167 177.879 176.600 0.187 0.000 1.039 34 K CA 0.624 57.037 56.287 0.211 0.000 1.075 34 K CB -0.083 32.663 32.500 0.410 0.000 0.870 34 K HN 0.584 nan 8.250 nan 0.000 0.540 35 Y N -1.662 118.770 120.300 0.220 0.000 2.890 35 Y HA 0.481 5.031 4.550 -0.000 0.000 0.266 35 Y C 1.699 177.682 175.900 0.138 0.000 1.090 35 Y CA 0.125 58.365 58.100 0.233 0.000 1.258 35 Y CB -0.315 38.417 38.460 0.453 0.000 1.346 35 Y HN 0.872 nan 8.280 nan 0.000 0.578 36 G N 0.646 109.518 108.800 0.120 0.000 2.258 36 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.274 36 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.274 36 G C 0.029 174.913 174.900 -0.027 0.000 1.021 36 G CA 0.420 45.533 45.100 0.022 0.000 0.798 36 G HN 0.716 nan 8.290 nan 0.000 0.507 37 F N 0.579 120.514 119.950 -0.024 0.000 2.490 37 F HA 0.391 4.918 4.527 -0.000 0.000 0.336 37 F C 1.568 177.355 175.800 -0.022 0.000 1.178 37 F CA 0.677 58.649 58.000 -0.047 0.000 1.301 37 F CB 0.722 39.707 39.000 -0.024 0.000 1.175 37 F HN -0.023 nan 8.300 nan 0.000 0.593 38 T N 1.596 116.225 114.554 0.125 0.000 2.739 38 T HA 0.064 4.414 4.350 -0.000 0.000 0.298 38 T C -0.402 174.497 174.700 0.332 0.000 0.929 38 T CA -0.228 61.974 62.100 0.169 0.000 1.014 38 T CB -0.545 68.377 68.868 0.091 0.000 0.914 38 T HN 0.473 nan 8.240 nan 0.000 0.509 39 H N 2.609 121.781 119.070 0.170 0.000 2.800 39 H HA 0.571 5.127 4.556 -0.000 0.000 0.291 39 H C -0.350 175.048 175.328 0.117 0.000 1.076 39 H CA -0.752 55.377 56.048 0.136 0.000 1.452 39 H CB 0.236 30.052 29.762 0.089 0.000 1.461 39 H HN 0.593 nan 8.280 nan 0.000 0.488 40 L N 3.076 124.511 121.223 0.354 0.000 2.386 40 L HA 0.627 4.967 4.340 -0.000 0.000 0.271 40 L C -0.160 176.758 176.870 0.080 0.000 0.993 40 L CA -0.598 54.325 54.840 0.139 0.000 0.819 40 L CB 1.585 43.713 42.059 0.114 0.000 1.294 40 L HN 0.784 nan 8.230 nan 0.000 0.414 41 S N -0.880 114.807 115.700 -0.021 0.000 2.569 41 S HA 0.586 5.056 4.470 -0.000 0.000 0.280 41 S C 1.024 175.595 174.600 -0.047 0.000 1.111 41 S CA 0.294 58.476 58.200 -0.029 0.000 0.887 41 S CB 1.293 64.474 63.200 -0.032 0.000 1.095 41 S HN 1.955 nan 8.310 nan 0.000 0.476 42 T N -0.413 114.121 114.554 -0.033 0.000 2.788 42 T HA 0.001 4.351 4.350 -0.000 0.000 0.268 42 T C 2.028 176.721 174.700 -0.011 0.000 1.044 42 T CA 1.617 63.705 62.100 -0.020 0.000 1.139 42 T CB -1.396 67.494 68.868 0.037 0.000 0.867 42 T HN 0.973 nan 8.240 nan 0.000 0.454 43 G N 1.170 109.966 108.800 -0.008 0.000 2.469 43 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 43 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 43 G C 1.587 176.473 174.900 -0.023 0.000 1.150 43 G CA 1.155 46.248 45.100 -0.012 0.000 0.763 43 G HN 0.567 nan 8.290 nan 0.000 0.561 44 E N 0.164 120.341 120.200 -0.038 0.000 2.107 44 E HA 0.089 4.439 4.350 -0.000 0.000 0.191 44 E C 2.599 179.181 176.600 -0.030 0.000 0.982 44 E CA 0.320 56.694 56.400 -0.043 0.000 0.809 44 E CB -0.371 29.287 29.700 -0.070 0.000 0.756 44 E HN 0.431 nan 8.360 nan 0.000 0.459 45 L N -0.100 121.105 121.223 -0.030 0.000 2.046 45 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 45 L C 2.365 179.226 176.870 -0.015 0.000 1.077 45 L CA 0.961 55.787 54.840 -0.023 0.000 0.747 45 L CB -0.375 41.663 42.059 -0.034 0.000 0.896 45 L HN 0.217 nan 8.230 nan 0.000 0.432 46 L N -0.976 120.240 121.223 -0.012 0.000 2.027 46 L HA -0.197 4.143 4.340 -0.000 0.000 0.206 46 L C 2.832 179.697 176.870 -0.007 0.000 1.074 46 L CA 1.056 55.893 54.840 -0.006 0.000 0.745 46 L CB -0.531 41.527 42.059 -0.002 0.000 0.898 46 L HN 0.211 nan 8.230 nan 0.000 0.433 47 R N 0.432 120.926 120.500 -0.011 0.000 2.096 47 R HA -0.245 4.095 4.340 -0.000 0.000 0.240 47 R C 2.438 178.732 176.300 -0.009 0.000 1.139 47 R CA 2.241 58.334 56.100 -0.011 0.000 0.952 47 R CB -0.263 30.028 30.300 -0.016 0.000 0.854 47 R HN 0.463 nan 8.270 nan 0.000 0.436 48 E N 0.890 121.084 120.200 -0.010 0.000 2.077 48 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 48 E C 1.677 178.274 176.600 -0.005 0.000 0.989 48 E CA 1.647 58.043 56.400 -0.007 0.000 0.800 48 E CB -0.601 29.095 29.700 -0.007 0.000 0.746 48 E HN 0.514 nan 8.360 nan 0.000 0.452 49 E N 0.175 120.372 120.200 -0.005 0.000 2.072 49 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 49 E C 2.028 178.627 176.600 -0.002 0.000 0.985 49 E CA 0.951 57.350 56.400 -0.003 0.000 0.801 49 E CB -0.342 29.357 29.700 -0.003 0.000 0.750 49 E HN 0.550 nan 8.360 nan 0.000 0.452 50 L N -0.119 121.103 121.223 -0.003 0.000 2.083 50 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 50 L C 2.339 179.208 176.870 -0.002 0.000 1.083 50 L CA 1.173 56.011 54.840 -0.002 0.000 0.752 50 L CB -0.499 41.559 42.059 -0.003 0.000 0.899 50 L HN 0.210 nan 8.230 nan 0.000 0.433 51 A N -0.537 122.281 122.820 -0.003 0.000 2.168 51 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 51 A C 2.413 179.996 177.584 -0.002 0.000 1.152 51 A CA 1.259 53.295 52.037 -0.003 0.000 0.716 51 A CB -0.405 18.593 19.000 -0.004 0.000 0.794 51 A HN 0.503 nan 8.150 nan 0.000 0.465 52 S N -1.294 114.406 115.700 -0.001 0.000 2.489 52 S HA 0.214 4.684 4.470 -0.000 0.000 0.228 52 S C 1.098 175.698 174.600 -0.000 0.000 0.995 52 S CA 1.807 60.007 58.200 -0.001 0.000 0.934 52 S CB -0.447 62.753 63.200 -0.000 0.000 0.771 52 S HN 1.719 nan 8.310 nan 0.000 0.522 53 E N 0.025 120.225 120.200 -0.001 0.000 2.883 53 E HA -0.220 4.130 4.350 -0.000 0.000 0.271 53 E C 0.530 177.130 176.600 0.000 0.000 1.049 53 E CA 1.089 57.489 56.400 -0.000 0.000 0.817 53 E CB -2.983 26.717 29.700 -0.000 0.000 1.407 53 E HN 1.490 nan 8.360 nan 0.000 0.434 54 S N -1.352 114.348 115.700 0.000 0.000 2.608 54 S HA 0.425 4.895 4.470 -0.000 0.000 0.261 54 S C 1.054 175.654 174.600 0.000 0.000 1.314 54 S CA 0.365 58.565 58.200 0.000 0.000 0.992 54 S CB 1.791 64.991 63.200 0.000 0.000 0.935 54 S HN 0.701 nan 8.310 nan 0.000 0.564 55 E N 0.837 121.037 120.200 0.000 0.000 2.106 55 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 55 E C 2.175 178.776 176.600 0.001 0.000 0.984 55 E CA 1.433 57.833 56.400 0.001 0.000 0.806 55 E CB -0.269 29.432 29.700 0.001 0.000 0.750 55 E HN 0.751 nan 8.360 nan 0.000 0.458 56 R N 0.066 120.567 120.500 0.001 0.000 2.092 56 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 56 R C 2.310 178.611 176.300 0.002 0.000 1.119 56 R CA 1.611 57.712 56.100 0.001 0.000 0.970 56 R CB -0.442 29.859 30.300 0.001 0.000 0.864 56 R HN 0.297 nan 8.270 nan 0.000 0.440 57 S N 0.483 116.183 115.700 0.001 0.000 2.419 57 S HA -0.144 4.326 4.470 -0.000 0.000 0.235 57 S C 1.583 176.184 174.600 0.001 0.000 1.019 57 S CA 1.190 59.391 58.200 0.001 0.000 0.982 57 S CB -0.150 63.050 63.200 0.000 0.000 0.789 57 S HN 0.417 nan 8.310 nan 0.000 0.490 58 K N 0.355 120.756 120.400 0.001 0.000 2.155 58 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 58 K C 2.093 178.694 176.600 0.002 0.000 1.052 58 K CA 1.030 57.318 56.287 0.001 0.000 0.948 58 K CB -0.420 32.080 32.500 0.001 0.000 0.728 58 K HN 0.354 nan 8.250 nan 0.000 0.448 59 L N 1.736 122.960 121.223 0.002 0.000 2.027 59 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 59 L C 1.983 178.855 176.870 0.003 0.000 1.074 59 L CA 1.412 56.254 54.840 0.003 0.000 0.745 59 L CB -0.309 41.752 42.059 0.003 0.000 0.898 59 L HN 0.059 nan 8.230 nan 0.000 0.433 60 I N -0.402 120.170 120.570 0.004 0.000 2.151 60 I HA -0.368 3.802 4.170 -0.000 0.000 0.243 60 I C 2.771 178.890 176.117 0.003 0.000 1.080 60 I CA 1.817 63.119 61.300 0.004 0.000 1.339 60 I CB -0.417 37.585 38.000 0.004 0.000 1.039 60 I HN 0.329 nan 8.210 nan 0.000 0.409 61 R N 1.005 121.506 120.500 0.002 0.000 2.094 61 R HA -0.239 4.101 4.340 -0.000 0.000 0.239 61 R C 1.944 178.245 176.300 0.002 0.000 1.137 61 R CA 2.372 58.472 56.100 0.001 0.000 0.943 61 R CB -0.298 30.003 30.300 0.001 0.000 0.850 61 R HN 0.298 nan 8.270 nan 0.000 0.433 62 D N 0.331 120.732 120.400 0.002 0.000 2.133 62 D HA -0.208 4.432 4.640 -0.000 0.000 0.192 62 D C 1.895 178.197 176.300 0.002 0.000 1.001 62 D CA 1.713 55.714 54.000 0.002 0.000 0.844 62 D CB -0.219 40.582 40.800 0.002 0.000 0.944 62 D HN 0.370 nan 8.370 nan 0.000 0.447 63 I N 0.049 120.620 120.570 0.003 0.000 2.163 63 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 63 I C 2.424 178.544 176.117 0.004 0.000 1.081 63 I CA 0.907 62.209 61.300 0.004 0.000 1.353 63 I CB -0.200 37.803 38.000 0.005 0.000 1.054 63 I HN -0.035 nan 8.210 nan 0.000 0.407 64 M N -0.227 119.375 119.600 0.004 0.000 2.394 64 M HA -0.149 4.330 4.480 -0.000 0.000 0.264 64 M C 1.892 178.193 176.300 0.002 0.000 1.073 64 M CA 1.461 56.763 55.300 0.003 0.000 1.111 64 M CB -0.300 32.302 32.600 0.003 0.000 1.401 64 M HN 0.206 nan 8.290 nan 0.000 0.448 65 E N 0.131 120.332 120.200 0.002 0.000 2.216 65 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 65 E C 1.780 178.380 176.600 0.001 0.000 0.988 65 E CA 0.528 56.929 56.400 0.001 0.000 0.834 65 E CB 0.138 29.839 29.700 0.001 0.000 0.772 65 E HN 0.467 nan 8.360 nan 0.000 0.479 66 R N -0.295 120.205 120.500 0.001 0.000 2.307 66 R HA 0.020 4.360 4.340 -0.000 0.000 0.199 66 R C 1.201 177.502 176.300 0.002 0.000 1.000 66 R CA 0.562 56.663 56.100 0.001 0.000 1.023 66 R CB 0.198 30.499 30.300 0.002 0.000 0.908 66 R HN 0.213 nan 8.270 nan 0.000 0.473 67 G N 1.379 110.180 108.800 0.002 0.000 2.148 67 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 67 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 67 G C -0.362 174.540 174.900 0.003 0.000 0.981 67 G CA 0.267 45.368 45.100 0.002 0.000 0.670 67 G HN 0.277 nan 8.290 nan 0.000 0.528 68 D N -0.257 120.145 120.400 0.003 0.000 2.348 68 D HA 0.537 5.177 4.640 -0.000 0.000 0.249 68 D C 1.072 177.375 176.300 0.005 0.000 1.110 68 D CA -0.260 53.742 54.000 0.004 0.000 0.967 68 D CB 1.175 41.977 40.800 0.003 0.000 1.139 68 D HN 0.576 nan 8.370 nan 0.000 0.466 69 L N -1.040 120.187 121.223 0.006 0.000 2.350 69 L HA 0.412 4.752 4.340 -0.000 0.000 0.275 69 L C -0.554 176.322 176.870 0.011 0.000 1.099 69 L CA -0.601 54.244 54.840 0.008 0.000 0.808 69 L CB 0.853 42.916 42.059 0.007 0.000 1.149 69 L HN -0.006 nan 8.230 nan 0.000 0.442 70 V N 4.288 124.211 119.914 0.015 0.000 2.432 70 V HA 0.307 4.427 4.120 -0.000 0.000 0.271 70 V C -1.775 174.334 176.094 0.024 0.000 1.046 70 V CA -1.240 61.071 62.300 0.018 0.000 0.945 70 V CB 0.307 32.143 31.823 0.021 0.000 0.992 70 V HN 0.799 nan 8.190 nan 0.000 0.471 71 P HA 0.036 nan 4.420 nan 0.000 0.263 71 P C 1.031 178.354 177.300 0.039 0.000 1.175 71 P CA 0.408 63.523 63.100 0.024 0.000 0.761 71 P CB 0.521 32.233 31.700 0.020 0.000 0.794 72 S N 2.621 118.348 115.700 0.045 0.000 2.380 72 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 72 S C 2.151 176.802 174.600 0.085 0.000 1.043 72 S CA 1.940 60.185 58.200 0.074 0.000 1.038 72 S CB -0.982 62.257 63.200 0.065 0.000 0.872 72 S HN 0.778 nan 8.310 nan 0.000 0.456 73 G N 1.217 110.052 108.800 0.057 0.000 2.422 73 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 73 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 73 G C 1.317 176.241 174.900 0.039 0.000 1.146 73 G CA 0.653 45.782 45.100 0.048 0.000 0.769 73 G HN 0.505 nan 8.290 nan 0.000 0.547 74 I N 0.422 121.013 120.570 0.034 0.000 2.202 74 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 74 I C 2.752 178.886 176.117 0.028 0.000 1.091 74 I CA 0.544 61.859 61.300 0.025 0.000 1.368 74 I CB -0.365 37.647 38.000 0.020 0.000 1.058 74 I HN 0.015 nan 8.210 nan 0.000 0.410 75 V N 0.873 120.814 119.914 0.046 0.000 2.392 75 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 75 V C 2.423 178.541 176.094 0.040 0.000 1.059 75 V CA 1.564 63.894 62.300 0.049 0.000 1.051 75 V CB -0.585 31.295 31.823 0.096 0.000 0.658 75 V HN 0.348 nan 8.190 nan 0.000 0.455 76 L N -0.035 121.234 121.223 0.077 0.000 2.093 76 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 76 L C 2.361 179.237 176.870 0.010 0.000 1.085 76 L CA 1.834 56.721 54.840 0.079 0.000 0.755 76 L CB -0.656 41.474 42.059 0.117 0.000 0.904 76 L HN 0.339 nan 8.230 nan 0.000 0.435 77 E N -0.647 119.556 120.200 0.006 0.000 2.058 77 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 77 E C 2.222 178.809 176.600 -0.022 0.000 0.997 77 E CA 1.703 58.096 56.400 -0.012 0.000 0.801 77 E CB -0.226 29.472 29.700 -0.004 0.000 0.746 77 E HN 0.506 nan 8.360 nan 0.000 0.450 78 L N 0.510 121.723 121.223 -0.017 0.000 2.083 78 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 78 L C 2.517 179.362 176.870 -0.042 0.000 1.083 78 L CA 0.662 55.488 54.840 -0.024 0.000 0.752 78 L CB -0.374 41.673 42.059 -0.019 0.000 0.899 78 L HN 0.197 nan 8.230 nan 0.000 0.433 79 L N -0.163 121.024 121.223 -0.058 0.000 1.970 79 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 79 L C 3.030 179.842 176.870 -0.097 0.000 1.071 79 L CA 1.658 56.448 54.840 -0.083 0.000 0.751 79 L CB -0.531 41.483 42.059 -0.074 0.000 0.889 79 L HN 0.108 nan 8.230 nan 0.000 0.432 80 K N -0.119 120.221 120.400 -0.100 0.000 2.103 80 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 80 K C 1.831 178.379 176.600 -0.086 0.000 1.048 80 K CA 1.870 58.082 56.287 -0.124 0.000 0.930 80 K CB -0.347 32.086 32.500 -0.111 0.000 0.716 80 K HN 0.510 nan 8.250 nan 0.000 0.444 81 E N -0.609 119.559 120.200 -0.054 0.000 2.031 81 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 81 E C 2.282 178.875 176.600 -0.012 0.000 0.994 81 E CA 1.177 57.561 56.400 -0.027 0.000 0.800 81 E CB -0.371 29.319 29.700 -0.017 0.000 0.752 81 E HN 0.551 nan 8.360 nan 0.000 0.447 82 A N 0.974 123.787 122.820 -0.011 0.000 1.978 82 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 82 A C 2.140 179.761 177.584 0.062 0.000 1.170 82 A CA 1.429 53.482 52.037 0.027 0.000 0.636 82 A CB -0.448 18.568 19.000 0.027 0.000 0.810 82 A HN 0.154 nan 8.150 nan 0.000 0.448 83 M N -1.102 118.474 119.600 -0.041 0.000 2.077 83 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 83 M C 2.153 178.495 176.300 0.069 0.000 1.070 83 M CA 1.413 56.635 55.300 -0.131 0.000 1.125 83 M CB -0.488 31.802 32.600 -0.516 0.000 1.339 83 M HN 0.236 nan 8.290 nan 0.000 0.409 84 V N 0.757 120.674 119.914 0.005 0.000 2.282 84 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 84 V C 2.609 178.743 176.094 0.067 0.000 1.057 84 V CA 2.199 64.520 62.300 0.034 0.000 1.032 84 V CB -1.234 30.590 31.823 0.002 0.000 0.645 84 V HN 0.567 nan 8.190 nan 0.000 0.447 85 A N 0.293 123.151 122.820 0.064 0.000 1.972 85 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 85 A C 2.406 180.042 177.584 0.087 0.000 1.169 85 A CA 2.261 54.337 52.037 0.064 0.000 0.635 85 A CB -0.499 18.533 19.000 0.053 0.000 0.810 85 A HN 0.711 nan 8.150 nan 0.000 0.446 86 S N -1.295 114.494 115.700 0.148 0.000 2.486 86 S HA 0.252 4.722 4.470 -0.000 0.000 0.220 86 S C 0.458 175.128 174.600 0.117 0.000 1.011 86 S CA -0.406 57.881 58.200 0.144 0.000 0.921 86 S CB -0.533 62.803 63.200 0.226 0.000 0.785 86 S HN 0.194 nan 8.310 nan 0.000 0.517 87 L N 2.860 124.189 121.223 0.176 0.000 2.615 87 L HA 0.305 4.645 4.340 -0.000 0.000 0.284 87 L C 1.591 178.490 176.870 0.050 0.000 1.237 87 L CA 1.952 56.868 54.840 0.127 0.000 0.905 87 L CB -0.384 41.752 42.059 0.129 0.000 1.149 87 L HN 0.545 nan 8.230 nan 0.000 0.499 88 G N 1.158 109.968 108.800 0.016 0.000 2.527 88 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.218 88 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.218 88 G C 0.660 175.544 174.900 -0.025 0.000 1.177 88 G CA 0.797 45.895 45.100 -0.004 0.000 0.695 88 G HN 0.808 nan 8.290 nan 0.000 0.517 89 D N 0.421 120.806 120.400 -0.025 0.000 2.339 89 D HA 0.503 5.143 4.640 -0.000 0.000 0.217 89 D C 1.070 177.319 176.300 -0.084 0.000 1.050 89 D CA 1.881 55.857 54.000 -0.040 0.000 0.856 89 D CB 0.157 40.946 40.800 -0.019 0.000 0.922 89 D HN 0.737 nan 8.370 nan 0.000 0.518 90 T N -0.974 113.502 114.554 -0.129 0.000 2.902 90 T HA 0.374 4.724 4.350 -0.000 0.000 0.283 90 T C 1.085 175.608 174.700 -0.295 0.000 1.009 90 T CA -0.351 61.595 62.100 -0.257 0.000 1.051 90 T CB 1.459 70.061 68.868 -0.444 0.000 0.999 90 T HN 0.061 nan 8.240 nan 0.000 0.474 91 R N 2.023 122.295 120.500 -0.379 0.000 2.362 91 R HA 0.552 4.892 4.340 -0.000 0.000 0.227 91 R C 0.981 176.887 176.300 -0.657 0.000 0.905 91 R CA 0.095 55.934 56.100 -0.435 0.000 1.067 91 R CB -0.023 30.029 30.300 -0.414 0.000 1.078 91 R HN 1.140 nan 8.270 nan 0.000 0.516 92 G N -0.535 107.843 108.800 -0.702 0.000 2.347 92 G HA2 0.199 4.159 3.960 -0.000 0.000 0.321 92 G HA3 0.199 4.159 3.960 -0.000 0.000 0.321 92 G C -1.344 173.302 174.900 -0.423 0.000 1.412 92 G CA -1.125 43.623 45.100 -0.587 0.000 0.990 92 G HN 0.167 nan 8.290 nan 0.000 0.637 93 F N -0.296 119.860 119.950 0.344 0.000 2.482 93 F HA 0.684 5.211 4.527 -0.000 0.000 0.331 93 F C 0.177 176.202 175.800 0.375 0.000 1.115 93 F CA -0.855 57.357 58.000 0.352 0.000 0.955 93 F CB 2.239 41.391 39.000 0.252 0.000 1.136 93 F HN 0.405 nan 8.300 nan 0.000 0.452 94 L N 5.836 127.325 121.223 0.443 0.000 2.324 94 L HA 0.528 4.868 4.340 -0.000 0.000 0.274 94 L C -1.121 175.862 176.870 0.189 0.000 1.012 94 L CA -0.394 54.541 54.840 0.158 0.000 0.859 94 L CB 0.269 42.264 42.059 -0.108 0.000 1.224 94 L HN 0.343 nan 8.230 nan 0.000 0.429 95 I N 4.243 124.927 120.570 0.189 0.000 2.281 95 I HA 0.213 4.383 4.170 -0.000 0.000 0.293 95 I C 0.287 176.416 176.117 0.019 0.000 1.085 95 I CA -0.192 61.148 61.300 0.068 0.000 1.257 95 I CB 0.582 38.503 38.000 -0.132 0.000 1.430 95 I HN 0.594 nan 8.210 nan 0.000 0.489 96 D N 6.021 126.481 120.400 0.100 0.000 2.317 96 D HA 0.181 4.821 4.640 -0.000 0.000 0.252 96 D C 0.930 177.269 176.300 0.065 0.000 1.174 96 D CA 0.119 54.187 54.000 0.115 0.000 0.866 96 D CB 1.271 42.263 40.800 0.320 0.000 1.127 96 D HN 0.859 nan 8.370 nan 0.000 0.467 97 G N 3.433 112.263 108.800 0.050 0.000 2.314 97 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.292 97 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.292 97 G C -0.615 174.315 174.900 0.050 0.000 1.059 97 G CA 0.607 45.742 45.100 0.058 0.000 0.982 97 G HN 0.620 nan 8.290 nan 0.000 0.505 98 Y N 0.178 120.338 120.300 -0.233 0.000 2.544 98 Y HA 0.638 5.188 4.550 -0.000 0.000 0.342 98 Y C -2.517 173.037 175.900 -0.575 0.000 1.062 98 Y CA -1.952 55.912 58.100 -0.394 0.000 1.023 98 Y CB 2.522 40.657 38.460 -0.541 0.000 1.308 98 Y HN 0.116 nan 8.280 nan 0.000 0.457 99 P HA 0.303 nan 4.420 nan 0.000 0.279 99 P C -0.681 176.351 177.300 -0.446 0.000 1.276 99 P CA -0.323 62.064 63.100 -1.189 0.000 0.801 99 P CB 1.320 32.446 31.700 -0.956 0.000 1.127 100 R N -0.824 119.467 120.500 -0.348 0.000 2.223 100 R HA 0.254 4.594 4.340 -0.000 0.000 0.198 100 R C 0.307 176.529 176.300 -0.131 0.000 0.984 100 R CA 0.319 56.324 56.100 -0.159 0.000 1.018 100 R CB 0.047 30.292 30.300 -0.092 0.000 0.945 100 R HN 0.433 nan 8.270 nan 0.000 0.479 101 E N 0.433 120.536 120.200 -0.161 0.000 2.410 101 E HA 0.157 4.507 4.350 -0.000 0.000 0.269 101 E C 0.618 177.117 176.600 -0.167 0.000 0.937 101 E CA -0.465 55.856 56.400 -0.132 0.000 0.793 101 E CB 2.119 31.753 29.700 -0.109 0.000 1.314 101 E HN -0.078 nan 8.360 nan 0.000 0.447 102 V N -1.332 118.458 119.914 -0.207 0.000 2.379 102 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 102 V C 1.866 177.770 176.094 -0.316 0.000 1.044 102 V CA 1.314 63.383 62.300 -0.386 0.000 1.036 102 V CB -0.582 30.939 31.823 -0.503 0.000 0.664 102 V HN 0.393 nan 8.190 nan 0.000 0.453 103 K N -0.415 119.869 120.400 -0.194 0.000 2.074 103 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 103 K C 2.357 178.917 176.600 -0.068 0.000 1.048 103 K CA 2.168 58.384 56.287 -0.118 0.000 0.926 103 K CB -0.838 31.617 32.500 -0.075 0.000 0.713 103 K HN 0.835 nan 8.250 nan 0.000 0.444 104 Q N -0.840 118.913 119.800 -0.077 0.000 2.123 104 Q HA -0.040 4.300 4.340 -0.000 0.000 0.199 104 Q C 2.377 178.395 176.000 0.031 0.000 0.966 104 Q CA 1.537 57.322 55.803 -0.029 0.000 0.845 104 Q CB -0.330 28.331 28.738 -0.129 0.000 0.907 104 Q HN 0.577 nan 8.270 nan 0.000 0.439 105 G N 0.175 108.954 108.800 -0.036 0.000 2.443 105 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 105 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 105 G C 1.003 176.046 174.900 0.239 0.000 1.131 105 G CA 0.662 45.870 45.100 0.180 0.000 0.775 105 G HN 0.381 nan 8.290 nan 0.000 0.547 106 E N 0.047 120.265 120.200 0.029 0.000 2.028 106 E HA 0.040 4.390 4.350 -0.000 0.000 0.190 106 E C 2.895 179.582 176.600 0.144 0.000 0.984 106 E CA 0.999 57.433 56.400 0.057 0.000 0.800 106 E CB -0.160 29.500 29.700 -0.066 0.000 0.758 106 E HN 0.500 nan 8.360 nan 0.000 0.448 107 E N 0.990 121.266 120.200 0.128 0.000 2.130 107 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 107 E C 1.583 178.302 176.600 0.198 0.000 0.998 107 E CA 1.486 57.966 56.400 0.134 0.000 0.806 107 E CB -1.126 28.642 29.700 0.114 0.000 0.738 107 E HN 0.335 nan 8.360 nan 0.000 0.459 108 F N 1.152 121.209 119.950 0.179 0.000 2.134 108 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 108 F C 2.567 178.491 175.800 0.207 0.000 1.097 108 F CA 1.920 60.066 58.000 0.243 0.000 1.264 108 F CB -0.338 38.924 39.000 0.437 0.000 1.001 108 F HN 0.269 nan 8.300 nan 0.000 0.479 109 G N -0.000 109.056 108.800 0.426 0.000 2.402 109 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 109 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 109 G C 1.763 176.734 174.900 0.118 0.000 1.162 109 G CA 0.604 45.872 45.100 0.281 0.000 0.777 109 G HN 0.296 nan 8.290 nan 0.000 0.539 110 R N -0.434 120.125 120.500 0.099 0.000 2.092 110 R HA 0.013 4.353 4.340 -0.000 0.000 0.231 110 R C 2.829 179.130 176.300 0.002 0.000 1.119 110 R CA 0.970 57.099 56.100 0.048 0.000 0.970 110 R CB -0.047 30.282 30.300 0.049 0.000 0.864 110 R HN 0.196 nan 8.270 nan 0.000 0.440 111 R N -0.930 119.550 120.500 -0.033 0.000 2.254 111 R HA 0.235 4.575 4.340 -0.000 0.000 0.193 111 R C 1.498 177.700 176.300 -0.165 0.000 0.929 111 R CA 0.525 56.578 56.100 -0.079 0.000 1.038 111 R CB -0.104 30.159 30.300 -0.062 0.000 1.009 111 R HN 0.169 nan 8.270 nan 0.000 0.512 112 I N -2.156 118.243 120.570 -0.284 0.000 3.674 112 I HA 0.570 4.740 4.170 -0.000 0.000 0.248 112 I C 0.962 176.944 176.117 -0.225 0.000 1.134 112 I CA 1.039 62.110 61.300 -0.382 0.000 1.519 112 I CB 0.841 38.328 38.000 -0.856 0.000 1.598 112 I HN 0.385 nan 8.210 nan 0.000 0.442 113 G N 0.123 108.812 108.800 -0.185 0.000 2.361 113 G HA2 0.242 4.202 3.960 -0.000 0.000 0.299 113 G HA3 0.242 4.202 3.960 -0.000 0.000 0.299 113 G C -2.159 172.875 174.900 0.224 0.000 1.544 113 G CA -0.804 44.316 45.100 0.034 0.000 0.860 113 G HN -0.083 nan 8.290 nan 0.000 0.610 114 D N 1.328 121.836 120.400 0.181 0.000 2.264 114 D HA 0.463 5.103 4.640 -0.000 0.000 0.249 114 D C -1.964 174.376 176.300 0.067 0.000 1.070 114 D CA -0.661 53.450 54.000 0.185 0.000 0.912 114 D CB 1.967 42.848 40.800 0.135 0.000 1.193 114 D HN 0.218 nan 8.370 nan 0.000 0.427 115 P HA 0.157 nan 4.420 nan 0.000 0.280 115 P C 0.141 177.338 177.300 -0.172 0.000 1.244 115 P CA -0.082 62.811 63.100 -0.345 0.000 0.784 115 P CB 0.750 31.797 31.700 -1.089 0.000 0.913 116 Q N 1.530 121.273 119.800 -0.095 0.000 2.331 116 Q HA 0.391 4.731 4.340 -0.000 0.000 0.203 116 Q C 0.953 176.918 176.000 -0.058 0.000 0.944 116 Q CA 1.710 57.488 55.803 -0.040 0.000 0.892 116 Q CB -0.489 28.256 28.738 0.012 0.000 0.983 116 Q HN 0.685 nan 8.270 nan 0.000 0.482 117 L N -0.798 120.367 121.223 -0.097 0.000 2.543 117 L HA 0.754 5.094 4.340 -0.000 0.000 0.265 117 L C -0.750 176.038 176.870 -0.137 0.000 0.945 117 L CA -0.883 53.903 54.840 -0.090 0.000 0.869 117 L CB 1.643 43.671 42.059 -0.051 0.000 1.294 117 L HN 0.104 nan 8.230 nan 0.000 0.405 118 V N 5.203 125.037 119.914 -0.133 0.000 2.288 118 V HA 0.439 4.559 4.120 -0.000 0.000 0.266 118 V C 0.631 176.703 176.094 -0.037 0.000 1.048 118 V CA -0.435 61.794 62.300 -0.119 0.000 0.842 118 V CB 0.500 32.208 31.823 -0.192 0.000 1.064 118 V HN 0.728 nan 8.190 nan 0.000 0.472 119 I N 3.767 124.324 120.570 -0.022 0.000 2.696 119 I HA 0.241 4.411 4.170 -0.000 0.000 0.284 119 I C 0.254 176.384 176.117 0.022 0.000 1.129 119 I CA 0.317 61.610 61.300 -0.012 0.000 1.410 119 I CB 0.823 38.802 38.000 -0.035 0.000 1.399 119 I HN 0.627 nan 8.210 nan 0.000 0.579 120 C N 8.149 127.468 119.300 0.031 0.000 2.599 120 C HA 0.412 4.872 4.460 -0.000 0.000 0.354 120 C C -0.311 174.717 174.990 0.063 0.000 1.092 120 C CA -0.984 58.073 59.018 0.065 0.000 1.280 120 C CB 0.855 28.641 27.740 0.077 0.000 1.829 120 C HN 0.664 nan 8.230 nan 0.000 0.454 121 M N 4.866 124.508 119.600 0.070 0.000 2.264 121 M HA 0.212 4.692 4.480 -0.000 0.000 0.340 121 M C -0.032 176.316 176.300 0.079 0.000 1.420 121 M CA 0.401 55.731 55.300 0.050 0.000 1.254 121 M CB -0.144 32.463 32.600 0.011 0.000 1.575 121 M HN 0.721 nan 8.290 nan 0.000 0.452 122 D N 3.118 123.561 120.400 0.071 0.000 2.393 122 D HA 0.206 4.846 4.640 -0.000 0.000 0.232 122 D C -1.262 175.078 176.300 0.067 0.000 1.192 122 D CA -0.036 54.014 54.000 0.083 0.000 0.882 122 D CB 0.459 41.297 40.800 0.064 0.000 1.038 122 D HN 0.613 nan 8.370 nan 0.000 0.499 123 C N 3.968 123.318 119.300 0.083 0.000 2.547 123 C HA 0.643 5.103 4.460 -0.000 0.000 0.313 123 C C 0.257 175.298 174.990 0.085 0.000 1.191 123 C CA -0.543 58.511 59.018 0.060 0.000 1.474 123 C CB 0.315 28.071 27.740 0.027 0.000 2.081 123 C HN 0.712 nan 8.230 nan 0.000 0.476 124 S N 4.303 120.041 115.700 0.065 0.000 2.573 124 S HA 0.371 4.841 4.470 -0.000 0.000 0.277 124 S C 1.142 175.796 174.600 0.089 0.000 1.346 124 S CA 0.205 58.449 58.200 0.073 0.000 1.034 124 S CB 1.115 64.343 63.200 0.048 0.000 0.879 124 S HN 1.455 nan 8.310 nan 0.000 0.528 125 A N 1.570 124.462 122.820 0.119 0.000 1.883 125 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 125 A C 1.836 179.461 177.584 0.069 0.000 1.186 125 A CA 2.034 54.149 52.037 0.130 0.000 0.624 125 A CB -1.416 17.682 19.000 0.163 0.000 0.822 125 A HN 0.998 nan 8.150 nan 0.000 0.444 126 D N -0.793 119.639 120.400 0.054 0.000 2.127 126 D HA -0.158 4.482 4.640 -0.000 0.000 0.190 126 D C 1.978 178.292 176.300 0.023 0.000 1.000 126 D CA 2.363 56.383 54.000 0.034 0.000 0.839 126 D CB -0.373 40.445 40.800 0.029 0.000 0.955 126 D HN 0.375 nan 8.370 nan 0.000 0.446 127 T N -0.123 114.444 114.554 0.023 0.000 2.720 127 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 127 T C 2.114 176.816 174.700 0.002 0.000 1.037 127 T CA 1.458 63.565 62.100 0.012 0.000 1.144 127 T CB -0.252 68.624 68.868 0.013 0.000 0.864 127 T HN 0.219 nan 8.240 nan 0.000 0.444 128 M N 0.810 120.411 119.600 0.002 0.000 2.099 128 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 128 M C 2.676 178.964 176.300 -0.020 0.000 1.067 128 M CA 1.433 56.720 55.300 -0.021 0.000 1.124 128 M CB -0.884 31.695 32.600 -0.034 0.000 1.353 128 M HN 0.220 nan 8.290 nan 0.000 0.410 129 T N 0.863 115.415 114.554 -0.003 0.000 2.699 129 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 129 T C 1.535 176.233 174.700 -0.004 0.000 1.036 129 T CA 1.551 63.650 62.100 -0.002 0.000 1.147 129 T CB -0.439 68.437 68.868 0.013 0.000 0.862 129 T HN 0.333 nan 8.240 nan 0.000 0.446 130 N N 0.689 119.389 118.700 -0.001 0.000 2.216 130 N HA -0.012 4.728 4.740 -0.000 0.000 0.183 130 N C 1.904 177.409 175.510 -0.008 0.000 1.017 130 N CA 0.753 53.802 53.050 -0.002 0.000 0.861 130 N CB -0.348 38.140 38.487 0.001 0.000 0.986 130 N HN 0.373 nan 8.380 nan 0.000 0.428 131 R N 0.835 121.328 120.500 -0.012 0.000 2.096 131 R HA 0.036 4.376 4.340 -0.000 0.000 0.235 131 R C 1.938 178.225 176.300 -0.021 0.000 1.127 131 R CA 0.832 56.922 56.100 -0.017 0.000 0.968 131 R CB -0.124 30.163 30.300 -0.023 0.000 0.861 131 R HN 0.176 nan 8.270 nan 0.000 0.440 132 L N 0.243 121.451 121.223 -0.024 0.000 2.179 132 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 132 L C 2.325 179.184 176.870 -0.017 0.000 1.096 132 L CA 0.651 55.476 54.840 -0.025 0.000 0.779 132 L CB -0.267 41.773 42.059 -0.031 0.000 0.922 132 L HN 0.267 nan 8.230 nan 0.000 0.443 133 L N -0.402 120.814 121.223 -0.013 0.000 2.017 133 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 133 L C 2.752 179.616 176.870 -0.009 0.000 1.073 133 L CA 1.412 56.247 54.840 -0.009 0.000 0.745 133 L CB -0.453 41.603 42.059 -0.005 0.000 0.894 133 L HN 0.377 nan 8.230 nan 0.000 0.432 134 Q N -0.346 119.448 119.800 -0.009 0.000 2.045 134 Q HA -0.281 4.059 4.340 -0.000 0.000 0.206 134 Q C 2.258 178.252 176.000 -0.011 0.000 0.991 134 Q CA 1.848 57.646 55.803 -0.009 0.000 0.851 134 Q CB -0.019 28.713 28.738 -0.010 0.000 0.911 134 Q HN 0.367 nan 8.270 nan 0.000 0.418 135 M N 0.569 120.161 119.600 -0.014 0.000 2.460 135 M HA 0.002 4.482 4.480 -0.000 0.000 0.263 135 M C 1.156 177.448 176.300 -0.014 0.000 1.071 135 M CA 0.452 55.743 55.300 -0.015 0.000 1.096 135 M CB -0.850 31.738 32.600 -0.019 0.000 1.408 135 M HN 0.040 nan 8.290 nan 0.000 0.463 136 S N 0.979 116.672 115.700 -0.012 0.000 2.568 136 S HA 0.095 4.564 4.470 -0.000 0.000 0.282 136 S C 1.123 175.718 174.600 -0.009 0.000 1.338 136 S CA 0.002 58.195 58.200 -0.011 0.000 1.045 136 S CB 0.670 63.864 63.200 -0.010 0.000 0.873 136 S HN 0.309 nan 8.310 nan 0.000 0.516 137 R N 1.973 122.468 120.500 -0.009 0.000 2.596 137 R HA 0.171 4.511 4.340 -0.000 0.000 0.369 137 R C 0.319 176.616 176.300 -0.006 0.000 1.042 137 R CA -0.169 55.927 56.100 -0.007 0.000 1.120 137 R CB -0.387 29.908 30.300 -0.008 0.000 1.353 137 R HN 0.567 nan 8.270 nan 0.000 0.564 138 S N 1.606 117.302 115.700 -0.006 0.000 2.563 138 S HA -0.041 4.429 4.470 -0.000 0.000 0.294 138 S C 1.298 175.896 174.600 -0.004 0.000 1.279 138 S CA 0.243 58.440 58.200 -0.005 0.000 1.069 138 S CB 0.558 63.755 63.200 -0.005 0.000 0.828 138 S HN 0.459 nan 8.310 nan 0.000 0.497 139 S N 4.867 120.565 115.700 -0.003 0.000 2.556 139 S HA 0.269 4.739 4.470 -0.000 0.000 0.216 139 S C 0.576 175.174 174.600 -0.002 0.000 0.970 139 S CA -0.448 57.751 58.200 -0.003 0.000 0.912 139 S CB -0.343 62.856 63.200 -0.003 0.000 0.790 139 S HN 0.619 nan 8.310 nan 0.000 0.504 140 L N 1.614 122.836 121.223 -0.002 0.000 2.475 140 L HA 0.431 4.771 4.340 -0.000 0.000 0.253 140 L C -2.190 174.680 176.870 -0.001 0.000 1.198 140 L CA -2.410 52.430 54.840 -0.001 0.000 0.814 140 L CB -0.335 41.724 42.059 -0.001 0.000 1.134 140 L HN 0.002 nan 8.230 nan 0.000 0.478 141 P HA -0.034 nan 4.420 nan 0.000 0.270 141 P C 0.787 178.087 177.300 0.001 0.000 1.223 141 P CA -0.370 62.730 63.100 0.001 0.000 0.785 141 P CB 0.477 32.177 31.700 0.001 0.000 0.923 142 V N -1.112 118.803 119.914 0.001 0.000 2.392 142 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 142 V C 1.414 177.510 176.094 0.003 0.000 1.059 142 V CA 1.969 64.269 62.300 0.001 0.000 1.051 142 V CB -1.246 30.578 31.823 0.002 0.000 0.658 142 V HN 0.386 nan 8.190 nan 0.000 0.455 143 D N 0.954 121.356 120.400 0.003 0.000 2.133 143 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 143 D C 1.826 178.128 176.300 0.004 0.000 0.997 143 D CA 2.112 56.115 54.000 0.005 0.000 0.840 143 D CB -0.197 40.606 40.800 0.005 0.000 0.947 143 D HN 0.558 nan 8.370 nan 0.000 0.452 144 D N 0.193 120.595 120.400 0.003 0.000 2.103 144 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 144 D C 2.141 178.442 176.300 0.002 0.000 0.978 144 D CA 1.096 55.097 54.000 0.002 0.000 0.829 144 D CB -0.649 40.152 40.800 0.001 0.000 0.981 144 D HN 0.129 nan 8.370 nan 0.000 0.464 145 T N -0.027 114.528 114.554 0.000 0.000 2.720 145 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 145 T C 2.012 176.712 174.700 -0.001 0.000 1.037 145 T CA 1.641 63.740 62.100 -0.001 0.000 1.144 145 T CB -0.619 68.248 68.868 -0.002 0.000 0.864 145 T HN 0.126 nan 8.240 nan 0.000 0.444 146 T N 1.579 116.134 114.554 0.002 0.000 2.708 146 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 146 T C 2.369 177.074 174.700 0.007 0.000 1.037 146 T CA 1.162 63.265 62.100 0.005 0.000 1.146 146 T CB -0.219 68.654 68.868 0.008 0.000 0.865 146 T HN 0.300 nan 8.240 nan 0.000 0.435 147 K N 0.949 121.354 120.400 0.007 0.000 2.032 147 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 147 K C 2.810 179.414 176.600 0.007 0.000 1.048 147 K CA 1.683 57.975 56.287 0.009 0.000 0.927 147 K CB -1.270 31.235 32.500 0.008 0.000 0.712 147 K HN 0.570 nan 8.250 nan 0.000 0.441 148 T N 0.863 115.418 114.554 0.002 0.000 2.867 148 T HA 0.060 4.410 4.350 -0.000 0.000 0.268 148 T C 1.877 176.573 174.700 -0.006 0.000 1.057 148 T CA 1.316 63.415 62.100 -0.001 0.000 1.136 148 T CB -0.257 68.609 68.868 -0.004 0.000 0.874 148 T HN 0.227 nan 8.240 nan 0.000 0.466 149 I N 1.329 121.895 120.570 -0.007 0.000 2.315 149 I HA -0.126 4.044 4.170 -0.000 0.000 0.248 149 I C 2.890 178.999 176.117 -0.013 0.000 1.117 149 I CA 0.902 62.193 61.300 -0.014 0.000 1.404 149 I CB -0.399 37.594 38.000 -0.011 0.000 1.071 149 I HN 0.188 nan 8.210 nan 0.000 0.419 150 A N 0.806 123.628 122.820 0.003 0.000 1.933 150 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 150 A C 2.285 179.876 177.584 0.012 0.000 1.175 150 A CA 1.667 53.715 52.037 0.019 0.000 0.628 150 A CB -0.430 18.590 19.000 0.034 0.000 0.814 150 A HN 0.317 nan 8.150 nan 0.000 0.444 151 K N -0.656 119.747 120.400 0.006 0.000 2.097 151 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 151 K C 2.284 178.874 176.600 -0.016 0.000 1.049 151 K CA 1.359 57.648 56.287 0.003 0.000 0.933 151 K CB -0.162 32.341 32.500 0.004 0.000 0.717 151 K HN 0.407 nan 8.250 nan 0.000 0.442 152 R N 0.645 121.128 120.500 -0.029 0.000 2.081 152 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 152 R C 2.296 178.541 176.300 -0.091 0.000 1.131 152 R CA 1.142 57.215 56.100 -0.046 0.000 0.960 152 R CB -0.314 29.958 30.300 -0.047 0.000 0.856 152 R HN 0.161 nan 8.270 nan 0.000 0.436 153 L N 0.099 121.239 121.223 -0.138 0.000 2.056 153 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 153 L C 2.552 179.103 176.870 -0.532 0.000 1.078 153 L CA 1.278 55.911 54.840 -0.345 0.000 0.749 153 L CB -0.560 41.332 42.059 -0.277 0.000 0.901 153 L HN 0.137 nan 8.230 nan 0.000 0.433 154 E N 0.195 120.297 120.200 -0.163 0.000 2.058 154 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 154 E C 2.290 178.891 176.600 0.001 0.000 0.997 154 E CA 1.190 57.614 56.400 0.040 0.000 0.801 154 E CB -0.615 29.143 29.700 0.097 0.000 0.746 154 E HN 0.625 nan 8.360 nan 0.000 0.450 155 A N -0.193 122.615 122.820 -0.020 0.000 1.908 155 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 155 A C 2.101 179.685 177.584 -0.000 0.000 1.181 155 A CA 1.965 54.001 52.037 -0.001 0.000 0.627 155 A CB -0.867 18.136 19.000 0.005 0.000 0.818 155 A HN 0.588 nan 8.150 nan 0.000 0.445 156 Y N -0.649 119.559 120.300 -0.154 0.000 2.181 156 Y HA -0.265 4.285 4.550 -0.000 0.000 0.288 156 Y C 2.100 177.969 175.900 -0.053 0.000 1.146 156 Y CA 1.664 59.677 58.100 -0.146 0.000 1.164 156 Y CB -0.603 37.717 38.460 -0.233 0.000 0.982 156 Y HN 0.457 nan 8.280 nan 0.000 0.515 157 Y N -0.257 119.956 120.300 -0.145 0.000 2.114 157 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 157 Y C 2.710 178.490 175.900 -0.199 0.000 1.143 157 Y CA 1.277 59.251 58.100 -0.209 0.000 1.135 157 Y CB -0.384 38.047 38.460 -0.048 0.000 0.980 157 Y HN -0.081 nan 8.280 nan 0.000 0.499 158 R N 0.047 120.575 120.500 0.047 0.000 2.105 158 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 158 R C 2.361 178.625 176.300 -0.060 0.000 1.135 158 R CA 1.196 57.295 56.100 -0.003 0.000 0.967 158 R CB -0.464 29.842 30.300 0.010 0.000 0.861 158 R HN 0.326 nan 8.270 nan 0.000 0.442 159 A N 0.199 122.956 122.820 -0.106 0.000 2.072 159 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 159 A C 2.053 179.529 177.584 -0.179 0.000 1.156 159 A CA 1.299 53.266 52.037 -0.118 0.000 0.701 159 A CB -0.019 18.937 19.000 -0.074 0.000 0.816 159 A HN 0.406 nan 8.150 nan 0.000 0.458 160 S N -0.622 114.887 115.700 -0.317 0.000 2.506 160 S HA 0.112 4.582 4.470 -0.000 0.000 0.230 160 S C 1.793 176.313 174.600 -0.133 0.000 1.066 160 S CA 0.652 58.658 58.200 -0.324 0.000 0.940 160 S CB -0.701 62.020 63.200 -0.798 0.000 0.818 160 S HN 0.334 nan 8.310 nan 0.000 0.518 161 I N 3.010 123.516 120.570 -0.107 0.000 2.163 161 I HA -0.070 4.100 4.170 -0.000 0.000 0.243 161 I C -0.816 175.294 176.117 -0.012 0.000 1.085 161 I CA 1.223 62.498 61.300 -0.042 0.000 1.347 161 I CB -1.119 36.859 38.000 -0.037 0.000 1.044 161 I HN 0.299 nan 8.210 nan 0.000 0.408 162 P HA -0.054 nan 4.420 nan 0.000 0.221 162 P C 1.819 179.138 177.300 0.033 0.000 1.150 162 P CA 0.925 64.023 63.100 -0.003 0.000 0.800 162 P CB 0.047 31.730 31.700 -0.029 0.000 0.787 163 V N -0.130 119.811 119.914 0.046 0.000 2.407 163 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 163 V C 2.941 179.189 176.094 0.256 0.000 1.041 163 V CA 2.012 64.401 62.300 0.148 0.000 1.040 163 V CB -1.627 30.276 31.823 0.133 0.000 0.671 163 V HN 0.021 nan 8.190 nan 0.000 0.455 164 I N 0.345 121.012 120.570 0.161 0.000 2.163 164 I HA -0.144 4.026 4.170 -0.000 0.000 0.243 164 I C 2.668 178.864 176.117 0.132 0.000 1.085 164 I CA 2.673 64.066 61.300 0.156 0.000 1.347 164 I CB -1.609 36.445 38.000 0.089 0.000 1.044 164 I HN 0.368 nan 8.210 nan 0.000 0.408 165 A N -1.215 121.660 122.820 0.092 0.000 1.940 165 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 165 A C 2.381 180.003 177.584 0.063 0.000 1.176 165 A CA 1.984 54.058 52.037 0.061 0.000 0.631 165 A CB -1.075 17.951 19.000 0.043 0.000 0.814 165 A HN 1.031 nan 8.150 nan 0.000 0.446 166 Y N -1.158 119.110 120.300 -0.054 0.000 2.133 166 Y HA -0.206 4.344 4.550 -0.000 0.000 0.287 166 Y C 2.069 177.864 175.900 -0.175 0.000 1.134 166 Y CA 1.833 59.838 58.100 -0.159 0.000 1.133 166 Y CB -0.524 37.766 38.460 -0.283 0.000 0.987 166 Y HN 0.364 nan 8.280 nan 0.000 0.502 167 Y N 0.533 120.793 120.300 -0.067 0.000 2.457 167 Y HA -0.097 4.453 4.550 -0.000 0.000 0.292 167 Y C 2.314 178.133 175.900 -0.134 0.000 1.125 167 Y CA 1.099 59.106 58.100 -0.156 0.000 1.254 167 Y CB -0.104 38.372 38.460 0.026 0.000 1.012 167 Y HN 0.230 nan 8.280 nan 0.000 0.555 168 E N -0.363 119.862 120.200 0.041 0.000 2.058 168 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 168 E C 2.247 178.815 176.600 -0.054 0.000 0.997 168 E CA 2.066 58.468 56.400 0.003 0.000 0.801 168 E CB -0.144 29.562 29.700 0.010 0.000 0.746 168 E HN 0.544 nan 8.360 nan 0.000 0.450 169 T N -1.206 113.278 114.554 -0.117 0.000 2.851 169 T HA -0.042 4.308 4.350 -0.000 0.000 0.262 169 T C 2.070 176.666 174.700 -0.173 0.000 1.043 169 T CA 1.503 63.523 62.100 -0.133 0.000 1.140 169 T CB -0.277 68.509 68.868 -0.136 0.000 0.872 169 T HN 0.115 nan 8.240 nan 0.000 0.446 170 K N 0.225 120.439 120.400 -0.310 0.000 2.444 170 K HA 0.461 4.781 4.320 -0.000 0.000 0.193 170 K C 1.208 177.728 176.600 -0.133 0.000 1.024 170 K CA 0.757 56.867 56.287 -0.295 0.000 1.077 170 K CB -0.293 31.843 32.500 -0.607 0.000 0.833 170 K HN 0.610 nan 8.250 nan 0.000 0.517 171 T N -3.107 111.404 114.554 -0.072 0.000 2.663 171 T HA 0.473 4.823 4.350 -0.000 0.000 0.302 171 T C -1.394 173.300 174.700 -0.010 0.000 1.523 171 T CA 0.612 62.703 62.100 -0.014 0.000 1.011 171 T CB 0.459 69.347 68.868 0.034 0.000 1.841 171 T HN 0.496 nan 8.240 nan 0.000 0.462 172 Q N 0.214 120.008 119.800 -0.011 0.000 2.398 172 Q HA 0.738 5.078 4.340 -0.000 0.000 0.251 172 Q C -0.190 175.803 176.000 -0.012 0.000 0.999 172 Q CA -0.159 55.637 55.803 -0.012 0.000 0.874 172 Q CB 0.149 28.876 28.738 -0.017 0.000 1.215 172 Q HN 1.400 nan 8.270 nan 0.000 0.470 173 L N 0.690 121.917 121.223 0.006 0.000 2.297 173 L HA 0.823 5.163 4.340 -0.000 0.000 0.277 173 L C 0.275 177.152 176.870 0.012 0.000 1.040 173 L CA -0.434 54.415 54.840 0.015 0.000 0.867 173 L CB -0.656 41.438 42.059 0.059 0.000 1.244 173 L HN 1.307 nan 8.230 nan 0.000 0.433 174 H N 1.509 120.578 119.070 -0.001 0.000 2.723 174 H HA 0.584 5.140 4.556 -0.000 0.000 0.294 174 H C 0.172 175.506 175.328 0.009 0.000 1.079 174 H CA -0.442 55.606 56.048 -0.001 0.000 1.411 174 H CB 0.326 30.079 29.762 -0.014 0.000 1.439 174 H HN 0.801 nan 8.280 nan 0.000 0.474 175 K N 2.793 123.203 120.400 0.016 0.000 2.349 175 K HA 0.225 4.545 4.320 -0.000 0.000 0.288 175 K C -0.798 175.813 176.600 0.018 0.000 1.058 175 K CA -0.201 56.102 56.287 0.026 0.000 0.953 175 K CB 0.704 33.223 32.500 0.031 0.000 0.997 175 K HN 0.481 nan 8.250 nan 0.000 0.477 176 I N 3.343 123.925 120.570 0.020 0.000 2.315 176 I HA 0.015 4.185 4.170 -0.000 0.000 0.291 176 I C 0.259 176.390 176.117 0.023 0.000 1.006 176 I CA -0.520 60.789 61.300 0.014 0.000 1.265 176 I CB 0.838 38.843 38.000 0.008 0.000 1.387 176 I HN 0.416 nan 8.210 nan 0.000 0.475 177 N N 5.188 123.900 118.700 0.020 0.000 2.416 177 N HA 0.274 5.014 4.740 -0.000 0.000 0.265 177 N C -0.153 175.371 175.510 0.023 0.000 1.195 177 N CA 0.044 53.108 53.050 0.023 0.000 0.943 177 N CB 0.756 39.255 38.487 0.019 0.000 1.115 177 N HN 0.639 nan 8.380 nan 0.000 0.481 178 A N 3.848 126.682 122.820 0.024 0.000 3.293 178 A HA 0.233 4.553 4.320 -0.000 0.000 0.282 178 A C 0.675 178.269 177.584 0.017 0.000 1.394 178 A CA -0.393 51.656 52.037 0.020 0.000 1.118 178 A CB -0.075 18.933 19.000 0.014 0.000 1.133 178 A HN 0.683 nan 8.150 nan 0.000 0.627 179 E N 0.318 120.529 120.200 0.019 0.000 2.288 179 E HA 0.100 4.450 4.350 -0.000 0.000 0.200 179 E C 1.491 178.099 176.600 0.015 0.000 0.880 179 E CA 0.939 57.349 56.400 0.016 0.000 0.971 179 E CB -0.409 29.302 29.700 0.017 0.000 0.954 179 E HN 0.552 nan 8.360 nan 0.000 0.489 180 G N 1.570 110.381 108.800 0.017 0.000 2.481 180 G HA2 0.133 4.093 3.960 -0.000 0.000 0.251 180 G HA3 0.133 4.093 3.960 -0.000 0.000 0.251 180 G C 0.456 175.367 174.900 0.017 0.000 1.492 180 G CA 0.438 45.547 45.100 0.017 0.000 1.060 180 G HN 0.222 nan 8.290 nan 0.000 0.553 181 T N -1.466 113.099 114.554 0.019 0.000 2.701 181 T HA 0.262 4.612 4.350 -0.000 0.000 0.303 181 T C -1.399 173.316 174.700 0.025 0.000 1.030 181 T CA -0.534 61.577 62.100 0.017 0.000 1.010 181 T CB 1.252 70.131 68.868 0.017 0.000 1.007 181 T HN 0.142 nan 8.240 nan 0.000 0.532 182 P HA 0.070 nan 4.420 nan 0.000 0.216 182 P C 1.883 179.221 177.300 0.063 0.000 1.153 182 P CA 1.876 64.986 63.100 0.016 0.000 0.848 182 P CB -0.415 31.268 31.700 -0.029 0.000 0.787 183 E N 0.447 120.682 120.200 0.058 0.000 2.077 183 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 183 E C 1.674 178.356 176.600 0.137 0.000 0.989 183 E CA 1.894 58.365 56.400 0.118 0.000 0.800 183 E CB -1.856 27.889 29.700 0.075 0.000 0.746 183 E HN 0.291 nan 8.360 nan 0.000 0.452 184 D N -0.089 120.360 120.400 0.081 0.000 2.097 184 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 184 D C 2.019 178.358 176.300 0.065 0.000 0.989 184 D CA 1.578 55.614 54.000 0.060 0.000 0.827 184 D CB -0.233 40.590 40.800 0.038 0.000 0.966 184 D HN 0.342 nan 8.370 nan 0.000 0.456 185 V N 0.467 120.429 119.914 0.080 0.000 2.548 185 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 185 V C 1.998 178.162 176.094 0.117 0.000 1.055 185 V CA 0.929 63.274 62.300 0.076 0.000 1.065 185 V CB -0.481 31.380 31.823 0.064 0.000 0.681 185 V HN 0.091 nan 8.190 nan 0.000 0.462 186 F N 1.480 121.420 119.950 -0.016 0.000 2.113 186 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 186 F C 2.268 178.059 175.800 -0.016 0.000 1.103 186 F CA 1.720 59.708 58.000 -0.019 0.000 1.248 186 F CB -0.540 38.451 39.000 -0.015 0.000 0.999 186 F HN 0.120 nan 8.300 nan 0.000 0.475 187 L N -0.099 121.097 121.223 -0.046 0.000 2.131 187 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 187 L C 2.240 179.035 176.870 -0.126 0.000 1.092 187 L CA 2.453 57.210 54.840 -0.139 0.000 0.759 187 L CB -1.812 40.230 42.059 -0.027 0.000 0.903 187 L HN 0.516 nan 8.230 nan 0.000 0.435 188 Q N -1.091 118.669 119.800 -0.067 0.000 2.172 188 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 188 Q C 2.278 178.232 176.000 -0.078 0.000 0.964 188 Q CA 1.081 56.853 55.803 -0.053 0.000 0.855 188 Q CB -0.034 28.695 28.738 -0.016 0.000 0.918 188 Q HN 0.825 nan 8.270 nan 0.000 0.444 189 L N -0.495 120.667 121.223 -0.102 0.000 2.027 189 L HA -0.226 4.114 4.340 -0.000 0.000 0.206 189 L C 2.589 179.348 176.870 -0.185 0.000 1.074 189 L CA 0.886 55.653 54.840 -0.121 0.000 0.745 189 L CB -0.369 41.636 42.059 -0.090 0.000 0.898 189 L HN 0.387 nan 8.230 nan 0.000 0.433 190 C N -0.856 118.261 119.300 -0.304 0.000 2.413 190 C HA -0.168 4.292 4.460 -0.000 0.000 0.277 190 C C 2.905 177.799 174.990 -0.159 0.000 1.265 190 C CA 1.339 60.186 59.018 -0.286 0.000 1.752 190 C CB -1.023 26.475 27.740 -0.402 0.000 1.998 190 C HN 0.524 nan 8.230 nan 0.000 0.489 191 T N 1.088 115.563 114.554 -0.132 0.000 2.788 191 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 191 T C 2.061 176.724 174.700 -0.063 0.000 1.044 191 T CA 1.710 63.761 62.100 -0.081 0.000 1.139 191 T CB -0.310 68.519 68.868 -0.064 0.000 0.867 191 T HN 0.674 nan 8.240 nan 0.000 0.454 192 A N 0.666 123.445 122.820 -0.068 0.000 1.929 192 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 192 A C 2.254 179.806 177.584 -0.053 0.000 1.176 192 A CA 0.826 52.831 52.037 -0.053 0.000 0.628 192 A CB -0.576 18.393 19.000 -0.051 0.000 0.816 192 A HN 0.489 nan 8.150 nan 0.000 0.444 193 I N 0.123 120.650 120.570 -0.072 0.000 2.163 193 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 193 I C 1.652 177.758 176.117 -0.018 0.000 1.081 193 I CA 1.498 62.766 61.300 -0.054 0.000 1.353 193 I CB -0.371 37.577 38.000 -0.086 0.000 1.054 193 I HN 0.240 nan 8.210 nan 0.000 0.407 194 D N 0.047 120.427 120.400 -0.034 0.000 2.218 194 D HA -0.173 4.467 4.640 -0.000 0.000 0.204 194 D C 2.214 178.506 176.300 -0.014 0.000 0.976 194 D CA 1.078 55.066 54.000 -0.020 0.000 0.853 194 D CB -0.292 40.487 40.800 -0.035 0.000 0.939 194 D HN 0.164 nan 8.370 nan 0.000 0.481 195 S N -0.521 115.167 115.700 -0.020 0.000 2.387 195 S HA -0.139 4.331 4.470 -0.000 0.000 0.230 195 S C 1.011 175.608 174.600 -0.005 0.000 1.035 195 S CA 0.597 58.788 58.200 -0.014 0.000 1.014 195 S CB -0.012 63.177 63.200 -0.019 0.000 0.836 195 S HN 0.004 nan 8.310 nan 0.000 0.466 196 I N 0.000 120.571 120.570 0.001 0.000 2.984 196 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 196 I CA 0.000 61.308 61.300 0.014 0.000 1.566 196 I CB 0.000 38.014 38.000 0.023 0.000 1.214 196 I HN 0.000 nan 8.210 nan 0.000 0.494