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 3bbo_1_N DATA FIRST_RESID 66 DATA SEQUENCE FRLDNLGPQP GSRKRPKRKG RGIAAGQGAS CGFGMRGQKS RSGPGIMRGF DATA SEQUENCE EGGQMPLYRR LPKLRGIAGG MHAGLPKYVN VNLTDIENAG FQDGEEVSLE DATA SEQUENCE TLKAKRVINP SGRERKLPLK ILADGELSKK LTIKAGAFST SAKEKLEYAG DATA SEQUENCE CSLIVLPGRK KWVKPSVAKN LARAEE 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 66 F HA 0.000 nan 4.527 nan 0.000 0.279 66 F C 0.000 175.800 175.800 0.001 0.000 0.967 66 F CA 0.000 58.000 58.000 0.000 0.000 1.383 66 F CB 0.000 39.000 39.000 0.000 0.000 1.145 67 R N 2.442 123.001 120.500 0.098 0.000 2.428 67 R HA 0.822 5.163 4.340 0.000 0.000 0.294 67 R C -1.169 175.169 176.300 0.062 0.000 1.000 67 R CA -0.846 55.294 56.100 0.067 0.000 0.960 67 R CB 1.639 31.955 30.300 0.026 0.000 1.076 67 R HN 0.593 nan 8.270 nan 0.000 0.475 68 L N 2.770 124.025 121.223 0.053 0.000 2.325 68 L HA 0.099 4.439 4.340 0.000 0.000 0.284 68 L C 0.345 177.232 176.870 0.027 0.000 1.089 68 L CA -0.297 54.569 54.840 0.043 0.000 0.836 68 L CB 0.739 42.820 42.059 0.036 0.000 1.184 68 L HN 0.705 nan 8.230 nan 0.000 0.444 69 D N 4.629 125.043 120.400 0.024 0.000 2.441 69 D HA -0.064 4.576 4.640 0.000 0.000 0.243 69 D C 0.148 176.456 176.300 0.013 0.000 1.257 69 D CA 0.490 54.498 54.000 0.014 0.000 1.027 69 D CB 0.344 41.151 40.800 0.011 0.000 1.084 69 D HN 0.526 nan 8.370 nan 0.000 0.514 70 N N 4.279 122.986 118.700 0.012 0.000 2.193 70 N HA -0.022 4.718 4.740 0.000 0.000 0.236 70 N C -0.414 175.101 175.510 0.008 0.000 1.347 70 N CA -0.315 52.741 53.050 0.010 0.000 0.812 70 N CB 0.382 38.876 38.487 0.012 0.000 1.297 70 N HN 0.292 nan 8.380 nan 0.000 0.499 71 L N 0.588 121.815 121.223 0.007 0.000 3.423 71 L HA -0.147 4.194 4.340 0.000 0.000 0.671 71 L C 0.221 177.095 176.870 0.006 0.000 1.083 71 L CA 1.414 56.257 54.840 0.006 0.000 1.201 71 L CB -2.119 39.943 42.059 0.004 0.000 1.578 71 L HN 0.462 nan 8.230 nan 0.000 0.839 72 G N 2.893 111.698 108.800 0.007 0.000 2.936 72 G HA2 0.320 4.280 3.960 0.000 0.000 0.227 72 G HA3 0.320 4.280 3.960 0.000 0.000 0.227 72 G C -1.696 173.209 174.900 0.010 0.000 3.708 72 G CA -0.289 44.816 45.100 0.008 0.000 0.519 72 G HN 0.415 nan 8.290 nan 0.000 0.369 73 P HA 0.349 nan 4.420 nan 0.000 0.272 73 P C -0.284 177.023 177.300 0.011 0.000 1.223 73 P CA -0.130 62.977 63.100 0.011 0.000 0.784 73 P CB 1.188 32.894 31.700 0.009 0.000 0.923 74 Q N 0.508 120.317 119.800 0.013 0.000 2.805 74 Q HA 0.292 4.632 4.340 0.000 0.000 0.360 74 Q C -1.816 174.192 176.000 0.014 0.000 0.832 74 Q CA -1.181 54.630 55.803 0.012 0.000 1.020 74 Q CB 0.009 28.754 28.738 0.013 0.000 1.444 74 Q HN 0.330 nan 8.270 nan 0.000 0.391 75 P HA 0.332 nan 4.420 nan 0.000 0.285 75 P C 0.004 177.310 177.300 0.011 0.000 1.372 75 P CA 0.316 63.423 63.100 0.013 0.000 0.764 75 P CB 0.080 31.787 31.700 0.012 0.000 1.744 76 G N -0.808 107.997 108.800 0.010 0.000 3.391 76 G HA2 0.371 4.331 3.960 0.000 0.000 0.257 76 G HA3 0.371 4.331 3.960 0.000 0.000 0.257 76 G C -0.176 174.728 174.900 0.007 0.000 3.853 76 G CA 0.333 45.438 45.100 0.008 0.000 0.453 76 G HN 0.635 nan 8.290 nan 0.000 0.287 77 S N 1.617 117.321 115.700 0.006 0.000 3.798 77 S HA 0.517 4.987 4.470 0.000 0.000 0.185 77 S C 1.801 176.404 174.600 0.005 0.000 0.882 77 S CA 0.444 58.648 58.200 0.006 0.000 1.488 77 S CB 0.397 63.600 63.200 0.005 0.000 0.639 77 S HN 0.732 nan 8.310 nan 0.000 0.687 78 R N -0.308 120.194 120.500 0.005 0.000 2.144 78 R HA 0.415 4.756 4.340 0.000 0.000 0.195 78 R C 0.775 177.078 176.300 0.004 0.000 1.077 78 R CA 0.048 56.150 56.100 0.004 0.000 1.120 78 R CB -0.428 29.874 30.300 0.004 0.000 1.060 78 R HN 0.397 nan 8.270 nan 0.000 0.520 79 K N -0.016 120.386 120.400 0.004 0.000 9.641 79 K HA -0.246 4.074 4.320 0.000 0.000 0.509 79 K C -0.347 176.255 176.600 0.004 0.000 0.371 79 K CA 2.584 58.874 56.287 0.004 0.000 1.955 79 K CB -1.050 31.453 32.500 0.004 0.000 0.718 79 K HN 0.530 nan 8.250 nan 0.000 1.078 80 R N 0.317 120.820 120.500 0.004 0.000 2.604 80 R HA 0.416 4.756 4.340 0.000 0.000 0.270 80 R C -2.597 173.706 176.300 0.004 0.000 1.052 80 R CA -1.252 54.850 56.100 0.004 0.000 0.902 80 R CB 0.362 30.665 30.300 0.004 0.000 1.233 80 R HN -0.075 nan 8.270 nan 0.000 0.455 81 P HA 0.101 nan 4.420 nan 0.000 0.255 81 P C -0.865 176.438 177.300 0.004 0.000 1.301 81 P CA -0.085 63.018 63.100 0.004 0.000 0.817 81 P CB 0.280 31.982 31.700 0.003 0.000 1.259 82 K N -0.642 119.760 120.400 0.004 0.000 1.682 82 K HA -0.179 4.141 4.320 0.000 0.000 0.585 82 K C 0.494 177.097 176.600 0.004 0.000 1.828 82 K CA 0.896 57.185 56.287 0.004 0.000 0.967 82 K CB -1.072 31.430 32.500 0.004 0.000 1.624 82 K HN 0.233 nan 8.250 nan 0.000 0.656 83 R N 1.457 121.960 120.500 0.005 0.000 2.705 83 R HA 0.440 4.780 4.340 0.000 0.000 0.246 83 R C -0.707 175.596 176.300 0.004 0.000 1.142 83 R CA -0.538 55.565 56.100 0.005 0.000 1.114 83 R CB 0.477 30.780 30.300 0.005 0.000 1.256 83 R HN 0.463 nan 8.270 nan 0.000 0.536 84 K N 0.376 120.778 120.400 0.005 0.000 2.752 84 K HA 0.346 4.667 4.320 0.000 0.000 0.199 84 K C -0.280 176.323 176.600 0.005 0.000 1.069 84 K CA 0.244 56.533 56.287 0.004 0.000 1.033 84 K CB 0.950 33.453 32.500 0.004 0.000 1.229 84 K HN 1.051 nan 8.250 nan 0.000 0.572 85 G N 2.316 111.118 108.800 0.005 0.000 2.760 85 G HA2 -0.282 3.678 3.960 0.000 0.000 0.246 85 G HA3 -0.282 3.678 3.960 0.000 0.000 0.246 85 G C -0.346 174.558 174.900 0.006 0.000 1.359 85 G CA -0.376 44.727 45.100 0.005 0.000 0.861 85 G HN 0.639 nan 8.290 nan 0.000 0.541 86 R N -0.566 119.938 120.500 0.007 0.000 2.867 86 R HA 0.768 5.108 4.340 0.000 0.000 0.227 86 R C 0.829 177.134 176.300 0.009 0.000 1.372 86 R CA -0.097 56.008 56.100 0.008 0.000 1.083 86 R CB 0.547 30.852 30.300 0.008 0.000 1.596 86 R HN 2.634 nan 8.270 nan 0.000 0.522 87 G N 0.655 109.462 108.800 0.011 0.000 2.587 87 G HA2 -0.155 3.805 3.960 0.000 0.000 0.274 87 G HA3 -0.155 3.805 3.960 0.000 0.000 0.274 87 G C -0.574 174.333 174.900 0.012 0.000 1.046 87 G CA -0.084 45.023 45.100 0.012 0.000 1.308 87 G HN 0.442 nan 8.290 nan 0.000 0.529 88 I N 0.886 121.465 120.570 0.013 0.000 2.448 88 I HA 0.559 4.730 4.170 0.000 0.000 0.281 88 I C 0.776 176.901 176.117 0.013 0.000 1.027 88 I CA -0.176 61.131 61.300 0.011 0.000 1.111 88 I CB 1.609 39.615 38.000 0.010 0.000 1.236 88 I HN 1.690 nan 8.210 nan 0.000 0.452 89 A N 4.567 127.393 122.820 0.010 0.000 1.726 89 A HA -0.097 4.223 4.320 0.000 0.000 0.224 89 A C 1.355 178.947 177.584 0.014 0.000 1.317 89 A CA 0.564 52.605 52.037 0.007 0.000 0.685 89 A CB -1.103 17.899 19.000 0.003 0.000 1.175 89 A HN 1.187 nan 8.150 nan 0.000 0.230 90 A N 1.695 124.524 122.820 0.016 0.000 2.024 90 A HA 0.372 4.693 4.320 0.000 0.000 0.220 90 A C 2.471 180.073 177.584 0.030 0.000 1.164 90 A CA 2.296 54.350 52.037 0.029 0.000 0.643 90 A CB -0.207 18.808 19.000 0.026 0.000 0.806 90 A HN 2.931 nan 8.150 nan 0.000 0.451 91 G N -1.848 106.951 108.800 -0.002 0.000 3.290 91 G HA2 -0.007 3.953 3.960 0.000 0.000 0.220 91 G HA3 -0.007 3.953 3.960 0.000 0.000 0.220 91 G C 0.372 175.229 174.900 -0.071 0.000 0.940 91 G CA 0.371 45.444 45.100 -0.045 0.000 0.884 91 G HN 0.773 nan 8.290 nan 0.000 0.649 92 Q N -0.391 119.385 119.800 -0.041 0.000 2.929 92 Q HA 0.528 4.868 4.340 0.000 0.000 0.260 92 Q C 1.759 177.733 176.000 -0.042 0.000 1.149 92 Q CA 0.652 56.431 55.803 -0.040 0.000 0.546 92 Q CB -0.268 28.457 28.738 -0.022 0.000 5.136 92 Q HN 1.372 nan 8.270 nan 0.000 0.357 93 G N -0.290 108.492 108.800 -0.030 0.000 2.267 93 G HA2 -0.215 3.745 3.960 0.000 0.000 0.257 93 G HA3 -0.215 3.745 3.960 0.000 0.000 0.257 93 G C 0.380 175.262 174.900 -0.031 0.000 0.998 93 G CA 0.867 45.951 45.100 -0.027 0.000 0.620 93 G HN 1.338 nan 8.290 nan 0.000 0.529 94 A N -2.421 120.375 122.820 -0.039 0.000 2.163 94 A HA 0.834 5.154 4.320 0.000 0.000 0.140 94 A C 1.112 178.667 177.584 -0.049 0.000 1.539 94 A CA 1.478 53.491 52.037 -0.040 0.000 2.785 94 A CB -0.793 18.181 19.000 -0.043 0.000 2.970 94 A HN 2.001 nan 8.150 nan 0.000 1.262 95 S N -1.400 114.262 115.700 -0.063 0.000 2.436 95 S HA 0.169 4.639 4.470 0.000 0.000 0.207 95 S C 0.298 174.842 174.600 -0.093 0.000 0.847 95 S CA 0.487 58.644 58.200 -0.073 0.000 1.623 95 S CB -1.454 61.718 63.200 -0.047 0.000 1.267 95 S HN 2.106 nan 8.310 nan 0.000 0.591 96 C N 1.212 120.454 119.300 -0.096 0.000 2.422 96 C HA 1.008 5.468 4.460 0.000 0.000 0.364 96 C C 1.574 176.463 174.990 -0.169 0.000 1.251 96 C CA 0.644 59.602 59.018 -0.100 0.000 2.441 96 C CB 0.222 27.921 27.740 -0.068 0.000 2.393 96 C HN 1.706 nan 8.230 nan 0.000 0.606 97 G N 0.895 109.603 108.800 -0.153 0.000 2.253 97 G HA2 0.256 4.216 3.960 0.000 0.000 0.190 97 G HA3 0.256 4.216 3.960 0.000 0.000 0.190 97 G C -0.719 174.097 174.900 -0.141 0.000 1.274 97 G CA -0.138 44.828 45.100 -0.225 0.000 1.275 97 G HN 1.651 nan 8.290 nan 0.000 0.518 98 F N 0.689 120.640 119.950 0.001 0.000 2.399 98 F HA 0.666 5.193 4.527 0.000 0.000 0.328 98 F C 1.443 177.244 175.800 0.001 0.000 1.084 98 F CA -0.615 57.386 58.000 0.001 0.000 1.053 98 F CB 1.134 40.135 39.000 0.001 0.000 1.209 98 F HN 2.148 nan 8.300 nan 0.000 0.502 99 G N 2.599 111.566 108.800 0.279 0.000 2.228 99 G HA2 -0.354 3.606 3.960 0.000 0.000 0.270 99 G HA3 -0.354 3.606 3.960 0.000 0.000 0.270 99 G C 0.401 175.350 174.900 0.081 0.000 0.976 99 G CA 0.270 45.479 45.100 0.182 0.000 0.636 99 G HN 1.728 nan 8.290 nan 0.000 0.542 100 M N -1.029 118.588 119.600 0.029 0.000 3.740 100 M HA -0.173 4.308 4.480 0.000 0.000 0.160 100 M C 0.273 176.569 176.300 -0.008 0.000 1.480 100 M CA 1.358 56.651 55.300 -0.011 0.000 1.002 100 M CB -1.375 31.226 32.600 0.001 0.000 1.322 100 M HN 0.518 nan 8.290 nan 0.000 0.434 101 R N 2.338 122.820 120.500 -0.029 0.000 2.758 101 R HA 0.307 4.647 4.340 0.000 0.000 0.263 101 R C 1.371 177.665 176.300 -0.011 0.000 1.010 101 R CA 0.845 56.937 56.100 -0.015 0.000 1.114 101 R CB 0.242 30.523 30.300 -0.031 0.000 0.985 101 R HN 0.787 nan 8.270 nan 0.000 0.439 102 G N -0.141 108.658 108.800 -0.002 0.000 3.651 102 G HA2 -0.014 3.946 3.960 0.000 0.000 0.267 102 G HA3 -0.014 3.946 3.960 0.000 0.000 0.267 102 G C 0.005 174.905 174.900 -0.000 0.000 1.009 102 G CA -0.119 44.980 45.100 -0.002 0.000 0.866 102 G HN 0.476 nan 8.290 nan 0.000 0.488 103 Q N 1.139 120.939 119.800 0.001 0.000 0.968 103 Q HA -0.301 4.039 4.340 0.000 0.000 0.349 103 Q C 0.922 176.928 176.000 0.010 0.000 1.042 103 Q CA 2.232 58.038 55.803 0.005 0.000 0.517 103 Q CB -0.769 27.970 28.738 0.001 0.000 5.043 103 Q HN 1.019 nan 8.270 nan 0.000 0.448 104 K N -0.599 119.808 120.400 0.013 0.000 2.938 104 K HA -0.280 4.040 4.320 0.000 0.000 0.250 104 K C 0.137 176.751 176.600 0.022 0.000 0.939 104 K CA 1.771 58.068 56.287 0.017 0.000 0.694 104 K CB -2.041 30.464 32.500 0.008 0.000 1.267 104 K HN 0.758 nan 8.250 nan 0.000 0.483 105 S N -0.987 114.727 115.700 0.023 0.000 3.143 105 S HA -0.271 4.199 4.470 0.000 0.000 0.291 105 S C 0.212 174.824 174.600 0.020 0.000 1.294 105 S CA 1.587 59.802 58.200 0.024 0.000 1.115 105 S CB -0.841 62.377 63.200 0.030 0.000 1.318 105 S HN 0.731 nan 8.310 nan 0.000 0.685 106 R N -1.135 119.375 120.500 0.017 0.000 3.651 106 R HA -0.192 4.148 4.340 0.000 0.000 0.292 106 R C 0.904 177.213 176.300 0.014 0.000 1.161 106 R CA 1.339 57.448 56.100 0.015 0.000 0.787 106 R CB -2.733 27.577 30.300 0.016 0.000 1.249 106 R HN 0.900 nan 8.270 nan 0.000 0.476 107 S N -4.541 111.168 115.700 0.015 0.000 3.952 107 S HA 0.536 5.006 4.470 0.000 0.000 0.211 107 S C 1.095 175.703 174.600 0.013 0.000 1.098 107 S CA 0.364 58.573 58.200 0.015 0.000 0.954 107 S CB 1.327 64.539 63.200 0.020 0.000 1.222 107 S HN 0.959 nan 8.310 nan 0.000 0.585 108 G N 2.546 111.356 108.800 0.016 0.000 2.925 108 G HA2 0.181 4.141 3.960 0.000 0.000 0.224 108 G HA3 0.181 4.141 3.960 0.000 0.000 0.224 108 G C -1.221 173.689 174.900 0.016 0.000 1.015 108 G CA 0.078 45.183 45.100 0.009 0.000 1.026 108 G HN 0.594 nan 8.290 nan 0.000 0.608 109 P HA 0.394 nan 4.420 nan 0.000 0.239 109 P C 0.941 178.266 177.300 0.041 0.000 1.215 109 P CA 0.901 64.054 63.100 0.088 0.000 0.654 109 P CB 0.073 31.850 31.700 0.129 0.000 1.146 110 G N 0.605 109.480 108.800 0.126 0.000 2.800 110 G HA2 0.407 4.367 3.960 0.000 0.000 0.340 110 G HA3 0.407 4.367 3.960 0.000 0.000 0.340 110 G C 1.162 176.076 174.900 0.023 0.000 1.089 110 G CA -0.482 44.623 45.100 0.009 0.000 1.144 110 G HN 0.480 nan 8.290 nan 0.000 0.461 111 I N 0.419 120.971 120.570 -0.031 0.000 2.399 111 I HA -0.034 4.137 4.170 0.000 0.000 0.254 111 I C 1.227 177.344 176.117 -0.001 0.000 1.146 111 I CA 0.930 62.223 61.300 -0.013 0.000 1.412 111 I CB -0.023 37.960 38.000 -0.029 0.000 1.076 111 I HN 0.360 nan 8.210 nan 0.000 0.432 112 M N 2.537 122.132 119.600 -0.008 0.000 2.080 112 M HA 0.295 4.775 4.480 0.000 0.000 0.350 112 M C 0.337 176.673 176.300 0.060 0.000 1.173 112 M CA -0.548 54.759 55.300 0.012 0.000 1.052 112 M CB 0.900 33.495 32.600 -0.009 0.000 1.577 112 M HN 0.207 nan 8.290 nan 0.000 0.455 113 R N 2.978 123.511 120.500 0.055 0.000 2.756 113 R HA 0.193 4.534 4.340 0.000 0.000 0.264 113 R C 0.803 177.154 176.300 0.085 0.000 1.026 113 R CA 1.933 58.075 56.100 0.069 0.000 1.121 113 R CB 0.253 30.579 30.300 0.043 0.000 0.999 113 R HN 1.027 nan 8.270 nan 0.000 0.449 114 G N 2.848 111.702 108.800 0.091 0.000 2.259 114 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 114 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 114 G C -0.058 174.920 174.900 0.129 0.000 1.001 114 G CA 0.023 45.175 45.100 0.086 0.000 0.627 114 G HN 0.591 nan 8.290 nan 0.000 0.501 115 F N 4.598 124.551 119.950 0.005 0.000 2.679 115 F HA 0.420 4.947 4.527 0.000 0.000 0.351 115 F C 1.140 176.945 175.800 0.009 0.000 1.279 115 F CA -0.772 57.232 58.000 0.007 0.000 1.227 115 F CB -0.471 38.533 39.000 0.006 0.000 1.623 115 F HN 0.375 nan 8.300 nan 0.000 0.666 116 E N 2.950 123.004 120.200 -0.244 0.000 1.939 116 E HA 0.206 4.556 4.350 0.000 0.000 0.259 116 E C 0.655 176.974 176.600 -0.468 0.000 1.259 116 E CA -0.272 55.969 56.400 -0.265 0.000 0.971 116 E CB -0.021 29.598 29.700 -0.135 0.000 1.055 116 E HN 0.648 nan 8.360 nan 0.000 0.420 117 G N 3.162 111.648 108.800 -0.524 0.000 2.254 117 G HA2 0.318 4.278 3.960 0.000 0.000 0.253 117 G HA3 0.318 4.278 3.960 0.000 0.000 0.253 117 G C 0.754 175.507 174.900 -0.244 0.000 1.246 117 G CA -0.117 44.693 45.100 -0.483 0.000 0.946 117 G HN 0.999 nan 8.290 nan 0.000 0.474 118 G N 2.138 110.823 108.800 -0.192 0.000 2.684 118 G HA2 -0.149 3.811 3.960 0.000 0.000 0.229 118 G HA3 -0.149 3.811 3.960 0.000 0.000 0.229 118 G C 0.167 175.043 174.900 -0.040 0.000 0.927 118 G CA -0.357 44.705 45.100 -0.064 0.000 1.147 118 G HN 0.877 nan 8.290 nan 0.000 0.402 119 Q N 2.155 121.943 119.800 -0.019 0.000 2.326 119 Q HA 0.030 4.370 4.340 0.000 0.000 0.314 119 Q C 2.082 178.090 176.000 0.014 0.000 1.091 119 Q CA 0.600 56.394 55.803 -0.016 0.000 0.974 119 Q CB 0.277 29.010 28.738 -0.008 0.000 1.220 119 Q HN 0.856 nan 8.270 nan 0.000 0.398 120 M N 2.174 121.772 119.600 -0.004 0.000 2.229 120 M HA 0.007 4.487 4.480 0.000 0.000 0.264 120 M C -1.279 175.027 176.300 0.010 0.000 1.063 120 M CA 0.992 56.295 55.300 0.006 0.000 1.114 120 M CB -2.327 30.269 32.600 -0.006 0.000 1.387 120 M HN 0.160 nan 8.290 nan 0.000 0.420 121 P HA -0.050 nan 4.420 nan 0.000 0.202 121 P C 0.503 177.784 177.300 -0.032 0.000 1.171 121 P CA 0.786 63.874 63.100 -0.020 0.000 0.925 121 P CB -0.440 31.242 31.700 -0.030 0.000 0.760 122 L N -3.895 117.283 121.223 -0.075 0.000 2.503 122 L HA 0.010 4.350 4.340 0.000 0.000 0.287 122 L C 0.538 177.358 176.870 -0.083 0.000 1.252 122 L CA -0.248 54.475 54.840 -0.195 0.000 0.835 122 L CB -1.932 39.900 42.059 -0.378 0.000 1.099 122 L HN 0.310 nan 8.230 nan 0.000 0.516 123 Y N -1.763 118.529 120.300 -0.013 0.000 4.885 123 Y HA -0.249 4.301 4.550 0.000 0.000 0.251 123 Y C 1.541 177.433 175.900 -0.014 0.000 0.969 123 Y CA 1.639 59.731 58.100 -0.013 0.000 1.930 123 Y CB -1.214 37.236 38.460 -0.016 0.000 1.403 123 Y HN 0.723 nan 8.280 nan 0.000 0.507 124 R N -0.769 119.788 120.500 0.096 0.000 2.539 124 R HA 0.249 4.589 4.340 0.000 0.000 0.342 124 R C 0.403 176.715 176.300 0.020 0.000 0.941 124 R CA -0.219 55.914 56.100 0.055 0.000 1.146 124 R CB 0.485 30.814 30.300 0.049 0.000 1.541 124 R HN 0.078 nan 8.270 nan 0.000 0.525 125 R N 2.231 122.731 120.500 0.000 0.000 4.071 125 R HA 0.219 4.560 4.340 0.000 0.000 0.220 125 R C -0.143 176.151 176.300 -0.011 0.000 1.614 125 R CA -0.082 56.010 56.100 -0.013 0.000 1.505 125 R CB -0.629 29.651 30.300 -0.032 0.000 1.384 125 R HN -0.151 nan 8.270 nan 0.000 0.758 126 L N 2.073 123.295 121.223 -0.001 0.000 2.473 126 L HA 0.232 4.572 4.340 0.000 0.000 0.265 126 L C -1.327 175.541 176.870 -0.004 0.000 1.243 126 L CA -1.602 53.238 54.840 0.000 0.000 0.822 126 L CB -0.419 41.643 42.059 0.005 0.000 1.101 126 L HN 0.403 nan 8.230 nan 0.000 0.507 127 P HA -0.028 nan 4.420 nan 0.000 0.257 127 P C -0.381 176.917 177.300 -0.004 0.000 1.162 127 P CA 0.508 63.606 63.100 -0.005 0.000 0.762 127 P CB 0.198 31.897 31.700 -0.002 0.000 0.753 128 K N 4.023 124.419 120.400 -0.006 0.000 2.263 128 K HA 0.375 4.696 4.320 0.000 0.000 0.272 128 K C -0.088 176.510 176.600 -0.003 0.000 1.033 128 K CA -0.426 55.858 56.287 -0.005 0.000 0.884 128 K CB 0.297 32.793 32.500 -0.007 0.000 1.107 128 K HN 0.461 nan 8.250 nan 0.000 0.460 129 L N 4.843 126.065 121.223 -0.002 0.000 2.481 129 L HA 0.106 4.446 4.340 0.000 0.000 0.253 129 L C 1.871 178.742 176.870 0.001 0.000 1.071 129 L CA -0.127 54.713 54.840 -0.000 0.000 1.189 129 L CB -0.069 41.990 42.059 -0.000 0.000 2.356 129 L HN 0.661 nan 8.230 nan 0.000 0.545 130 R N 0.461 120.962 120.500 0.001 0.000 2.096 130 R HA -0.026 4.314 4.340 0.000 0.000 0.235 130 R C 1.754 178.056 176.300 0.003 0.000 1.127 130 R CA 1.638 57.740 56.100 0.003 0.000 0.968 130 R CB -1.062 29.240 30.300 0.002 0.000 0.861 130 R HN 0.390 nan 8.270 nan 0.000 0.440 131 G N 3.387 112.188 108.800 0.002 0.000 2.456 131 G HA2 -0.044 3.916 3.960 0.000 0.000 0.213 131 G HA3 -0.044 3.916 3.960 0.000 0.000 0.213 131 G C 1.035 175.936 174.900 0.003 0.000 1.215 131 G CA 0.457 45.558 45.100 0.002 0.000 0.805 131 G HN 0.431 nan 8.290 nan 0.000 0.537 132 I N 0.551 121.121 120.570 0.001 0.000 2.872 132 I HA 0.435 4.605 4.170 0.000 0.000 0.287 132 I C 0.200 176.318 176.117 0.003 0.000 1.197 132 I CA -0.271 61.029 61.300 0.001 0.000 1.390 132 I CB -0.061 37.938 38.000 -0.001 0.000 1.400 132 I HN 0.233 nan 8.210 nan 0.000 0.544 133 A N 4.786 127.609 122.820 0.004 0.000 2.548 133 A HA 0.808 5.128 4.320 0.000 0.000 0.282 133 A C 0.931 178.518 177.584 0.006 0.000 1.288 133 A CA -0.191 51.850 52.037 0.007 0.000 0.748 133 A CB 0.546 19.552 19.000 0.010 0.000 1.339 133 A HN 0.707 nan 8.150 nan 0.000 0.475 134 G N -0.927 107.878 108.800 0.008 0.000 2.838 134 G HA2 0.494 4.455 3.960 0.000 0.000 0.210 134 G HA3 0.494 4.455 3.960 0.000 0.000 0.210 134 G C 0.974 175.880 174.900 0.009 0.000 1.153 134 G CA 0.816 45.919 45.100 0.006 0.000 0.778 134 G HN 2.335 nan 8.290 nan 0.000 0.539 135 G N 1.234 110.045 108.800 0.017 0.000 3.445 135 G HA2 -0.068 3.892 3.960 0.000 0.000 0.634 135 G HA3 -0.068 3.892 3.960 0.000 0.000 0.634 135 G C 0.256 175.181 174.900 0.041 0.000 0.909 135 G CA -0.055 45.060 45.100 0.025 0.000 0.740 135 G HN 1.059 nan 8.290 nan 0.000 0.441 136 M N 2.414 122.045 119.600 0.051 0.000 2.260 136 M HA 0.242 4.722 4.480 0.000 0.000 0.348 136 M C 1.181 177.554 176.300 0.122 0.000 1.342 136 M CA 0.468 55.813 55.300 0.074 0.000 1.040 136 M CB 0.467 33.102 32.600 0.059 0.000 1.810 136 M HN 0.660 nan 8.290 nan 0.000 0.453 137 H N 3.377 122.455 119.070 0.012 0.000 2.352 137 H HA 0.037 4.593 4.556 0.000 0.000 0.299 137 H C 0.641 175.976 175.328 0.011 0.000 1.097 137 H CA 0.620 56.675 56.048 0.011 0.000 1.311 137 H CB 0.256 30.025 29.762 0.011 0.000 1.377 137 H HN 0.929 nan 8.280 nan 0.000 0.504 138 A N 0.672 123.511 122.820 0.032 0.000 2.573 138 A HA -0.005 4.315 4.320 0.000 0.000 0.250 138 A C 1.772 179.354 177.584 -0.002 0.000 1.049 138 A CA 0.555 52.559 52.037 -0.054 0.000 0.767 138 A CB -0.345 18.638 19.000 -0.028 0.000 0.965 138 A HN 0.707 nan 8.150 nan 0.000 0.514 139 G N 1.983 110.770 108.800 -0.020 0.000 2.469 139 G HA2 -0.006 3.954 3.960 0.000 0.000 0.220 139 G HA3 -0.006 3.954 3.960 0.000 0.000 0.220 139 G C 0.833 175.742 174.900 0.015 0.000 1.136 139 G CA 0.983 46.090 45.100 0.011 0.000 0.759 139 G HN 1.870 nan 8.290 nan 0.000 0.562 140 L N 0.657 121.881 121.223 0.002 0.000 3.755 140 L HA -0.109 4.231 4.340 0.000 0.000 0.587 140 L C -0.700 176.183 176.870 0.022 0.000 1.235 140 L CA 0.538 55.385 54.840 0.011 0.000 0.876 140 L CB -0.778 41.299 42.059 0.029 0.000 1.431 140 L HN 0.226 nan 8.230 nan 0.000 0.840 141 P HA -0.044 nan 4.420 nan 0.000 0.234 141 P C 0.142 177.457 177.300 0.026 0.000 1.167 141 P CA 0.762 63.871 63.100 0.016 0.000 0.763 141 P CB 0.210 31.910 31.700 -0.001 0.000 0.835 142 K N -0.146 120.260 120.400 0.010 0.000 2.619 142 K HA 0.159 4.480 4.320 0.000 0.000 0.251 142 K C 0.739 177.309 176.600 -0.051 0.000 0.987 142 K CA -0.836 55.438 56.287 -0.022 0.000 0.844 142 K CB 0.301 32.724 32.500 -0.130 0.000 1.237 142 K HN -0.226 nan 8.250 nan 0.000 0.447 143 Y N 2.033 122.327 120.300 -0.010 0.000 2.139 143 Y HA -0.101 4.449 4.550 0.000 0.000 0.282 143 Y C 0.839 176.732 175.900 -0.011 0.000 1.179 143 Y CA 0.954 59.050 58.100 -0.008 0.000 1.161 143 Y CB -0.919 37.537 38.460 -0.005 0.000 0.970 143 Y HN 0.164 nan 8.280 nan 0.000 0.511 144 V N 1.785 121.274 119.914 -0.709 0.000 3.170 144 V HA 0.189 4.309 4.120 0.000 0.000 0.309 144 V C 0.172 176.103 176.094 -0.272 0.000 1.071 144 V CA -0.967 61.066 62.300 -0.445 0.000 1.063 144 V CB 0.881 32.353 31.823 -0.586 0.000 1.123 144 V HN 0.535 nan 8.190 nan 0.000 0.464 145 N N 0.839 119.430 118.700 -0.182 0.000 2.250 145 N HA 0.036 4.776 4.740 0.000 0.000 0.256 145 N C 1.197 176.616 175.510 -0.151 0.000 1.302 145 N CA 0.796 53.760 53.050 -0.143 0.000 0.894 145 N CB -0.130 38.283 38.487 -0.123 0.000 1.067 145 N HN 0.626 nan 8.380 nan 0.000 0.487 146 V N -2.504 117.335 119.914 -0.126 0.000 2.231 146 V HA -0.157 3.963 4.120 0.000 0.000 0.248 146 V C 0.335 176.360 176.094 -0.115 0.000 1.054 146 V CA 1.704 63.937 62.300 -0.112 0.000 1.015 146 V CB -0.929 30.835 31.823 -0.098 0.000 0.638 146 V HN 0.623 nan 8.190 nan 0.000 0.444 147 N N -1.850 116.784 118.700 -0.110 0.000 3.587 147 N HA 0.643 5.383 4.740 0.000 0.000 0.339 147 N C -1.352 174.102 175.510 -0.093 0.000 1.636 147 N CA -0.593 52.396 53.050 -0.102 0.000 0.788 147 N CB 0.605 39.040 38.487 -0.086 0.000 2.205 147 N HN 0.094 nan 8.380 nan 0.000 0.600 148 L N 1.116 122.293 121.223 -0.077 0.000 3.030 148 L HA 0.449 4.789 4.340 0.000 0.000 0.252 148 L C -0.678 176.159 176.870 -0.056 0.000 1.316 148 L CA -0.092 54.711 54.840 -0.063 0.000 0.975 148 L CB -0.557 41.470 42.059 -0.052 0.000 1.357 148 L HN 0.633 nan 8.230 nan 0.000 0.534 149 T N -0.397 114.121 114.554 -0.059 0.000 3.102 149 T HA -0.163 4.187 4.350 0.000 0.000 0.447 149 T C 0.228 174.893 174.700 -0.057 0.000 0.772 149 T CA 1.092 63.158 62.100 -0.055 0.000 2.328 149 T CB -0.777 68.062 68.868 -0.049 0.000 1.672 149 T HN 0.568 nan 8.240 nan 0.000 0.625 150 D N -0.310 120.054 120.400 -0.060 0.000 2.497 150 D HA 0.212 4.852 4.640 0.000 0.000 0.256 150 D C 1.149 177.414 176.300 -0.059 0.000 1.273 150 D CA -0.416 53.548 54.000 -0.060 0.000 0.812 150 D CB 0.290 41.052 40.800 -0.062 0.000 1.190 150 D HN 0.859 nan 8.370 nan 0.000 0.524 151 I N -0.285 120.251 120.570 -0.056 0.000 3.003 151 I HA 0.131 4.301 4.170 0.000 0.000 0.294 151 I C 0.389 176.480 176.117 -0.043 0.000 1.237 151 I CA -0.069 61.201 61.300 -0.050 0.000 1.417 151 I CB 0.481 38.454 38.000 -0.045 0.000 1.340 151 I HN -0.127 nan 8.210 nan 0.000 0.594 152 E N 3.398 123.576 120.200 -0.037 0.000 6.456 152 E HA -0.245 4.105 4.350 0.000 0.000 0.224 152 E C -1.803 174.778 176.600 -0.031 0.000 1.370 152 E CA 0.482 56.866 56.400 -0.027 0.000 1.397 152 E CB -0.506 29.182 29.700 -0.020 0.000 0.962 152 E HN 1.029 nan 8.360 nan 0.000 0.301 153 N N 1.685 120.368 118.700 -0.029 0.000 2.636 153 N HA 0.417 5.157 4.740 0.000 0.000 0.261 153 N C -1.275 174.225 175.510 -0.016 0.000 1.195 153 N CA 0.180 53.212 53.050 -0.030 0.000 0.902 153 N CB 1.617 40.076 38.487 -0.046 0.000 1.627 153 N HN 0.464 nan 8.380 nan 0.000 0.491 154 A N 1.381 124.197 122.820 -0.007 0.000 2.512 154 A HA 0.479 4.800 4.320 0.000 0.000 0.278 154 A C 0.995 178.593 177.584 0.023 0.000 1.128 154 A CA 1.359 53.403 52.037 0.011 0.000 0.818 154 A CB -1.422 17.584 19.000 0.010 0.000 1.044 154 A HN 1.209 nan 8.150 nan 0.000 0.526 155 G N 1.258 110.090 108.800 0.054 0.000 2.347 155 G HA2 0.281 4.241 3.960 0.000 0.000 0.477 155 G HA3 0.281 4.241 3.960 0.000 0.000 0.477 155 G C -0.154 174.830 174.900 0.141 0.000 1.349 155 G CA -0.224 44.949 45.100 0.121 0.000 1.000 155 G HN 1.595 nan 8.290 nan 0.000 0.605 156 F N -0.231 119.713 119.950 -0.009 0.000 2.731 156 F HA 0.237 4.764 4.527 0.000 0.000 0.304 156 F C 2.166 177.959 175.800 -0.011 0.000 1.133 156 F CA 0.796 58.790 58.000 -0.009 0.000 1.380 156 F CB -0.361 38.635 39.000 -0.008 0.000 1.079 156 F HN 0.614 nan 8.300 nan 0.000 0.550 157 Q N -0.179 119.347 119.800 -0.456 0.000 2.488 157 Q HA -0.042 4.298 4.340 0.000 0.000 0.211 157 Q C -0.007 175.874 176.000 -0.198 0.000 0.967 157 Q CA 1.463 57.010 55.803 -0.427 0.000 0.926 157 Q CB -0.231 28.302 28.738 -0.341 0.000 0.992 157 Q HN 0.444 nan 8.270 nan 0.000 0.506 158 D N -1.358 118.976 120.400 -0.109 0.000 2.430 158 D HA 0.118 4.758 4.640 0.000 0.000 0.289 158 D C 0.650 176.941 176.300 -0.016 0.000 1.215 158 D CA 0.592 54.556 54.000 -0.059 0.000 0.838 158 D CB 1.114 41.882 40.800 -0.054 0.000 1.290 158 D HN 0.346 nan 8.370 nan 0.000 0.521 159 G N 2.989 111.799 108.800 0.017 0.000 2.162 159 G HA2 -0.374 3.586 3.960 0.000 0.000 0.260 159 G HA3 -0.374 3.586 3.960 0.000 0.000 0.260 159 G C 0.398 175.319 174.900 0.034 0.000 0.976 159 G CA 0.789 45.916 45.100 0.046 0.000 0.655 159 G HN 0.463 nan 8.290 nan 0.000 0.533 160 E N -0.811 119.402 120.200 0.021 0.000 2.325 160 E HA -0.344 4.006 4.350 0.000 0.000 0.232 160 E C 0.715 177.323 176.600 0.013 0.000 1.276 160 E CA 2.012 58.421 56.400 0.016 0.000 0.717 160 E CB -1.907 27.809 29.700 0.026 0.000 1.192 160 E HN 1.121 nan 8.360 nan 0.000 0.380 161 E N -0.875 119.330 120.200 0.009 0.000 2.712 161 E HA 0.269 4.619 4.350 0.000 0.000 0.221 161 E C -0.053 176.548 176.600 0.002 0.000 0.943 161 E CA -0.052 56.352 56.400 0.007 0.000 1.259 161 E CB 0.803 30.509 29.700 0.011 0.000 1.167 161 E HN 0.321 nan 8.360 nan 0.000 0.569 162 V N 1.730 121.641 119.914 -0.004 0.000 5.406 162 V HA -0.246 3.874 4.120 0.000 0.000 0.323 162 V C 0.534 176.622 176.094 -0.010 0.000 0.668 162 V CA 1.182 63.477 62.300 -0.010 0.000 1.227 162 V CB -1.979 29.840 31.823 -0.007 0.000 1.455 162 V HN 0.544 nan 8.190 nan 0.000 0.456 163 S N 2.475 118.168 115.700 -0.013 0.000 3.084 163 S HA 0.353 4.823 4.470 0.000 0.000 0.262 163 S C 0.575 175.162 174.600 -0.021 0.000 1.081 163 S CA 0.575 58.767 58.200 -0.013 0.000 0.855 163 S CB 0.187 63.383 63.200 -0.006 0.000 0.857 163 S HN 1.823 nan 8.310 nan 0.000 0.449 164 L N 2.021 123.230 121.223 -0.024 0.000 3.177 164 L HA -0.207 4.133 4.340 0.000 0.000 0.640 164 L C -0.013 176.840 176.870 -0.028 0.000 1.018 164 L CA 0.679 55.499 54.840 -0.033 0.000 1.288 164 L CB -0.366 41.666 42.059 -0.045 0.000 1.594 164 L HN 0.592 nan 8.230 nan 0.000 0.796 165 E N 1.183 121.371 120.200 -0.021 0.000 3.249 165 E HA 0.158 4.508 4.350 0.000 0.000 0.184 165 E C 0.926 177.517 176.600 -0.015 0.000 1.163 165 E CA 0.778 57.168 56.400 -0.016 0.000 1.353 165 E CB 0.863 30.560 29.700 -0.006 0.000 1.466 165 E HN 0.595 nan 8.360 nan 0.000 0.502 166 T N -0.498 114.051 114.554 -0.008 0.000 4.255 166 T HA 0.143 4.493 4.350 0.000 0.000 0.316 166 T C -1.280 173.425 174.700 0.008 0.000 0.884 166 T CA -0.068 62.029 62.100 -0.005 0.000 0.826 166 T CB 0.048 68.915 68.868 -0.001 0.000 1.094 166 T HN -0.094 nan 8.240 nan 0.000 0.665 167 L N 2.298 123.529 121.223 0.014 0.000 3.047 167 L HA 0.604 4.944 4.340 0.000 0.000 0.242 167 L C -0.405 176.469 176.870 0.007 0.000 1.315 167 L CA -0.174 54.694 54.840 0.045 0.000 1.042 167 L CB 0.495 42.600 42.059 0.076 0.000 1.420 167 L HN -0.056 nan 8.230 nan 0.000 0.517 168 K N -0.445 119.928 120.400 -0.045 0.000 2.318 168 K HA 0.872 5.192 4.320 0.000 0.000 0.249 168 K C 0.425 176.927 176.600 -0.163 0.000 0.942 168 K CA -0.023 56.190 56.287 -0.124 0.000 0.808 168 K CB 2.347 34.788 32.500 -0.097 0.000 1.189 168 K HN 0.020 nan 8.250 nan 0.000 0.428 169 A N 1.247 123.901 122.820 -0.277 0.000 2.068 169 A HA 0.100 4.420 4.320 0.000 0.000 0.206 169 A C 1.672 179.149 177.584 -0.177 0.000 1.822 169 A CA 0.373 52.261 52.037 -0.249 0.000 0.899 169 A CB -0.542 18.196 19.000 -0.436 0.000 1.251 169 A HN 0.576 nan 8.150 nan 0.000 0.599 170 K N 0.062 120.341 120.400 -0.203 0.000 2.020 170 K HA -0.098 4.222 4.320 0.000 0.000 0.212 170 K C 0.085 176.624 176.600 -0.102 0.000 1.050 170 K CA 1.438 57.646 56.287 -0.132 0.000 0.929 170 K CB -0.053 32.369 32.500 -0.130 0.000 0.714 170 K HN 0.233 nan 8.250 nan 0.000 0.443 171 R N 0.004 120.439 120.500 -0.109 0.000 2.451 171 R HA 0.432 4.773 4.340 0.000 0.000 0.307 171 R C -1.500 174.747 176.300 -0.089 0.000 0.965 171 R CA -0.662 55.385 56.100 -0.088 0.000 0.865 171 R CB 1.357 31.608 30.300 -0.081 0.000 1.174 171 R HN 0.101 nan 8.270 nan 0.000 0.455 172 V N 4.471 124.338 119.914 -0.078 0.000 3.120 172 V HA 0.300 4.420 4.120 0.000 0.000 0.303 172 V C 1.349 177.403 176.094 -0.066 0.000 1.238 172 V CA -0.799 61.459 62.300 -0.070 0.000 1.008 172 V CB 2.376 34.161 31.823 -0.064 0.000 1.064 172 V HN 0.769 nan 8.190 nan 0.000 0.434 173 I N 1.466 121.998 120.570 -0.065 0.000 2.423 173 I HA 0.069 4.239 4.170 0.000 0.000 0.254 173 I C 0.716 176.802 176.117 -0.052 0.000 1.151 173 I CA 1.556 62.815 61.300 -0.068 0.000 1.421 173 I CB -0.072 37.891 38.000 -0.063 0.000 1.079 173 I HN 0.635 nan 8.210 nan 0.000 0.431 174 N N 0.007 118.683 118.700 -0.039 0.000 2.446 174 N HA 0.235 4.975 4.740 0.000 0.000 0.272 174 N C -2.433 173.065 175.510 -0.020 0.000 1.127 174 N CA -1.267 51.768 53.050 -0.024 0.000 0.896 174 N CB 2.114 40.592 38.487 -0.016 0.000 1.658 174 N HN -0.337 nan 8.380 nan 0.000 0.483 175 P HA -0.185 nan 4.420 nan 0.000 0.219 175 P C 0.905 178.202 177.300 -0.005 0.000 1.153 175 P CA 1.741 64.835 63.100 -0.009 0.000 0.865 175 P CB 0.430 32.130 31.700 -0.001 0.000 0.788 176 S N -2.872 112.827 115.700 -0.002 0.000 2.566 176 S HA 0.438 4.908 4.470 0.000 0.000 0.234 176 S C 0.870 175.469 174.600 -0.001 0.000 1.075 176 S CA 0.722 58.925 58.200 0.005 0.000 0.926 176 S CB -0.407 62.798 63.200 0.008 0.000 0.811 176 S HN 0.370 nan 8.310 nan 0.000 0.518 177 G N 1.239 110.034 108.800 -0.008 0.000 2.712 177 G HA2 -0.050 3.910 3.960 0.000 0.000 0.683 177 G HA3 -0.050 3.910 3.960 0.000 0.000 0.683 177 G C -0.401 174.493 174.900 -0.010 0.000 1.320 177 G CA -0.201 44.891 45.100 -0.014 0.000 0.847 177 G HN 0.872 nan 8.290 nan 0.000 0.553 178 R N -0.345 120.146 120.500 -0.015 0.000 2.331 178 R HA -0.144 4.196 4.340 0.000 0.000 0.335 178 R C 0.672 176.966 176.300 -0.011 0.000 1.089 178 R CA 2.203 58.295 56.100 -0.013 0.000 0.921 178 R CB -1.569 28.727 30.300 -0.007 0.000 2.657 178 R HN 1.787 nan 8.270 nan 0.000 0.496 179 E N 2.123 122.313 120.200 -0.016 0.000 2.448 179 E HA 0.015 4.365 4.350 0.000 0.000 0.124 179 E C -0.141 176.447 176.600 -0.020 0.000 0.823 179 E CA -0.103 56.289 56.400 -0.013 0.000 1.382 179 E CB 0.034 29.730 29.700 -0.007 0.000 1.148 179 E HN 0.760 nan 8.360 nan 0.000 0.513 180 R N 0.389 120.872 120.500 -0.029 0.000 3.415 180 R HA 0.619 4.959 4.340 0.000 0.000 0.229 180 R C 0.268 176.538 176.300 -0.049 0.000 1.651 180 R CA -0.830 55.246 56.100 -0.040 0.000 0.998 180 R CB 0.752 31.027 30.300 -0.042 0.000 1.805 180 R HN -0.096 nan 8.270 nan 0.000 0.534 181 K N -0.225 120.140 120.400 -0.057 0.000 2.830 181 K HA 0.391 4.711 4.320 0.000 0.000 0.250 181 K C -0.003 176.567 176.600 -0.050 0.000 1.395 181 K CA -0.448 55.803 56.287 -0.059 0.000 0.886 181 K CB 0.212 32.663 32.500 -0.081 0.000 1.889 181 K HN 0.158 nan 8.250 nan 0.000 0.368 182 L N 4.489 125.682 121.223 -0.051 0.000 2.305 182 L HA 0.188 4.528 4.340 0.000 0.000 0.281 182 L C -1.473 175.354 176.870 -0.072 0.000 1.085 182 L CA -1.533 53.276 54.840 -0.052 0.000 0.813 182 L CB 0.691 42.727 42.059 -0.037 0.000 1.157 182 L HN 0.346 nan 8.230 nan 0.000 0.436 183 P HA -0.039 nan 4.420 nan 0.000 0.200 183 P C 0.006 177.217 177.300 -0.148 0.000 1.186 183 P CA 0.124 63.161 63.100 -0.105 0.000 0.896 183 P CB 0.420 32.062 31.700 -0.097 0.000 0.729 184 L N -1.827 119.271 121.223 -0.209 0.000 0.588 184 L HA -0.135 4.205 4.340 0.000 0.000 0.356 184 L C -0.530 176.206 176.870 -0.222 0.000 1.005 184 L CA 1.076 55.728 54.840 -0.314 0.000 1.223 184 L CB -0.914 40.934 42.059 -0.351 0.000 0.021 184 L HN 0.627 nan 8.230 nan 0.000 0.093 185 K N 3.959 124.224 120.400 -0.225 0.000 2.607 185 K HA 0.787 5.107 4.320 0.000 0.000 0.287 185 K C -1.178 175.356 176.600 -0.109 0.000 0.996 185 K CA -0.366 55.835 56.287 -0.143 0.000 0.876 185 K CB 1.197 33.627 32.500 -0.116 0.000 1.496 185 K HN 0.842 nan 8.250 nan 0.000 0.415 186 I N 0.293 120.821 120.570 -0.071 0.000 3.516 186 I HA 0.469 4.639 4.170 0.000 0.000 0.297 186 I C -0.146 175.953 176.117 -0.030 0.000 1.139 186 I CA -1.177 60.101 61.300 -0.036 0.000 1.020 186 I CB 0.187 38.176 38.000 -0.019 0.000 1.341 186 I HN 0.823 nan 8.210 nan 0.000 0.490 187 L N 0.345 121.560 121.223 -0.014 0.000 2.490 187 L HA 0.924 5.264 4.340 0.000 0.000 0.245 187 L C 0.089 176.947 176.870 -0.020 0.000 1.185 187 L CA -0.196 54.635 54.840 -0.015 0.000 0.813 187 L CB 0.823 42.882 42.059 -0.001 0.000 1.233 187 L HN 1.108 nan 8.230 nan 0.000 0.489 188 A N 0.142 122.948 122.820 -0.022 0.000 3.828 188 A HA 0.250 4.570 4.320 0.000 0.000 0.260 188 A C -1.555 176.015 177.584 -0.025 0.000 0.983 188 A CA -0.041 51.983 52.037 -0.021 0.000 0.549 188 A CB -0.666 18.318 19.000 -0.028 0.000 1.718 188 A HN 0.833 nan 8.150 nan 0.000 0.841 189 D N -0.696 119.690 120.400 -0.024 0.000 2.361 189 D HA 0.503 5.143 4.640 0.000 0.000 0.239 189 D C 0.330 176.609 176.300 -0.035 0.000 1.200 189 D CA 2.054 56.039 54.000 -0.026 0.000 0.915 189 D CB 0.854 41.642 40.800 -0.021 0.000 1.170 189 D HN 2.084 nan 8.370 nan 0.000 0.444 190 G N 1.393 110.171 108.800 -0.037 0.000 2.592 190 G HA2 -0.105 3.855 3.960 0.000 0.000 0.685 190 G HA3 -0.105 3.855 3.960 0.000 0.000 0.685 190 G C -0.373 174.493 174.900 -0.057 0.000 1.278 190 G CA -0.418 44.654 45.100 -0.046 0.000 0.822 190 G HN 0.566 nan 8.290 nan 0.000 0.652 191 E N 1.240 121.404 120.200 -0.060 0.000 2.545 191 E HA 0.337 4.687 4.350 0.000 0.000 0.271 191 E C 1.507 178.043 176.600 -0.107 0.000 1.508 191 E CA 0.135 56.491 56.400 -0.074 0.000 1.774 191 E CB -0.363 29.301 29.700 -0.059 0.000 1.460 191 E HN 1.253 nan 8.360 nan 0.000 0.449 192 L N 0.238 121.389 121.223 -0.120 0.000 6.780 192 L HA -0.340 4.000 4.340 0.000 0.000 0.053 192 L C -1.056 175.736 176.870 -0.130 0.000 1.778 192 L CA 1.799 56.542 54.840 -0.162 0.000 1.657 192 L CB -1.097 40.783 42.059 -0.298 0.000 2.738 192 L HN 0.258 nan 8.230 nan 0.000 1.065 193 S N -1.513 114.097 115.700 -0.150 0.000 2.584 193 S HA 0.387 4.857 4.470 0.000 0.000 0.280 193 S C -0.074 174.477 174.600 -0.083 0.000 1.162 193 S CA -0.083 58.061 58.200 -0.094 0.000 0.951 193 S CB 1.803 64.964 63.200 -0.066 0.000 1.108 193 S HN 0.705 nan 8.310 nan 0.000 0.464 194 K N 2.358 122.726 120.400 -0.054 0.000 1.978 194 K HA 0.049 4.369 4.320 0.000 0.000 0.214 194 K C 0.276 176.877 176.600 0.001 0.000 1.049 194 K CA 1.734 58.007 56.287 -0.024 0.000 0.939 194 K CB 0.068 32.560 32.500 -0.014 0.000 0.721 194 K HN 0.339 nan 8.250 nan 0.000 0.441 195 K N 0.222 120.621 120.400 -0.002 0.000 2.098 195 K HA 0.387 4.707 4.320 0.000 0.000 0.261 195 K C -0.775 175.829 176.600 0.006 0.000 0.987 195 K CA -0.780 55.512 56.287 0.009 0.000 0.916 195 K CB 1.298 33.801 32.500 0.006 0.000 1.039 195 K HN 0.157 nan 8.250 nan 0.000 0.455 196 L N -0.073 121.160 121.223 0.016 0.000 2.672 196 L HA 0.311 4.651 4.340 0.000 0.000 0.256 196 L C -1.250 175.631 176.870 0.018 0.000 0.946 196 L CA 0.137 54.986 54.840 0.015 0.000 0.889 196 L CB 2.287 44.361 42.059 0.024 0.000 1.441 196 L HN 0.643 nan 8.230 nan 0.000 0.418 197 T N 4.929 119.489 114.554 0.011 0.000 4.341 197 T HA 0.397 4.748 4.350 0.000 0.000 0.215 197 T C -0.057 174.647 174.700 0.006 0.000 0.947 197 T CA -0.330 61.777 62.100 0.011 0.000 1.470 197 T CB -0.415 68.459 68.868 0.010 0.000 0.786 197 T HN 0.465 nan 8.240 nan 0.000 0.603 198 I N 2.341 122.915 120.570 0.006 0.000 2.996 198 I HA -0.035 4.135 4.170 0.000 0.000 0.311 198 I C 0.751 176.867 176.117 -0.002 0.000 1.219 198 I CA 0.881 62.179 61.300 -0.003 0.000 1.452 198 I CB 0.316 38.316 38.000 0.000 0.000 1.319 198 I HN 0.284 nan 8.210 nan 0.000 0.564 199 K N 3.714 124.107 120.400 -0.011 0.000 2.305 199 K HA 0.705 5.025 4.320 0.000 0.000 0.268 199 K C -0.662 175.927 176.600 -0.020 0.000 1.034 199 K CA -0.679 55.604 56.287 -0.008 0.000 0.879 199 K CB 1.561 34.058 32.500 -0.005 0.000 1.506 199 K HN 0.620 nan 8.250 nan 0.000 0.425 200 A N 0.834 123.646 122.820 -0.014 0.000 2.060 200 A HA 0.047 4.367 4.320 0.000 0.000 0.267 200 A C 0.812 178.375 177.584 -0.035 0.000 1.378 200 A CA 1.302 53.325 52.037 -0.022 0.000 0.733 200 A CB -2.392 16.589 19.000 -0.032 0.000 1.188 200 A HN 1.428 nan 8.150 nan 0.000 0.311 201 G N 1.311 110.104 108.800 -0.011 0.000 2.622 201 G HA2 0.328 4.288 3.960 0.000 0.000 0.307 201 G HA3 0.328 4.288 3.960 0.000 0.000 0.307 201 G C 0.760 175.625 174.900 -0.059 0.000 1.226 201 G CA 2.427 47.523 45.100 -0.006 0.000 0.997 201 G HN 3.264 nan 8.290 nan 0.000 0.551 202 A N -2.862 119.817 122.820 -0.234 0.000 2.436 202 A HA 0.501 4.822 4.320 0.000 0.000 0.686 202 A C 0.278 177.708 177.584 -0.257 0.000 0.139 202 A CA 1.879 53.678 52.037 -0.396 0.000 0.026 202 A CB -1.053 17.830 19.000 -0.195 0.000 3.974 202 A HN 2.742 nan 8.150 nan 0.000 0.548 203 F N -2.001 117.946 119.950 -0.003 0.000 4.352 203 F HA 0.810 5.337 4.527 0.000 0.000 0.332 203 F C 0.300 176.100 175.800 0.000 0.000 0.995 203 F CA 0.508 58.508 58.000 -0.000 0.000 0.821 203 F CB -0.533 38.466 39.000 -0.000 0.000 1.876 203 F HN 2.588 nan 8.300 nan 0.000 0.496 204 S N -0.118 115.923 115.700 0.567 0.000 3.217 204 S HA -0.077 4.393 4.470 0.000 0.000 0.857 204 S C 0.856 175.546 174.600 0.151 0.000 1.078 204 S CA 0.931 59.315 58.200 0.307 0.000 1.169 204 S CB -1.038 62.341 63.200 0.299 0.000 0.822 204 S HN 2.194 nan 8.310 nan 0.000 0.256 205 T N 2.232 116.844 114.554 0.097 0.000 2.760 205 T HA -0.217 4.133 4.350 0.000 0.000 0.269 205 T C 2.270 177.007 174.700 0.062 0.000 1.047 205 T CA 2.444 64.584 62.100 0.066 0.000 1.139 205 T CB -1.253 67.642 68.868 0.046 0.000 0.855 205 T HN 1.780 nan 8.240 nan 0.000 0.471 206 S N 2.531 118.267 115.700 0.061 0.000 2.387 206 S HA 0.032 4.502 4.470 0.000 0.000 0.230 206 S C 1.900 176.521 174.600 0.035 0.000 1.035 206 S CA 0.857 59.083 58.200 0.042 0.000 1.014 206 S CB -0.735 62.485 63.200 0.033 0.000 0.836 206 S HN 0.970 nan 8.310 nan 0.000 0.466 207 A N -0.101 122.743 122.820 0.040 0.000 2.701 207 A HA 0.556 4.877 4.320 0.000 0.000 0.297 207 A C 1.285 178.899 177.584 0.051 0.000 1.197 207 A CA -0.624 51.430 52.037 0.029 0.000 0.963 207 A CB 0.311 19.307 19.000 -0.006 0.000 1.175 207 A HN 0.462 nan 8.150 nan 0.000 0.531 208 K N -0.464 119.974 120.400 0.065 0.000 2.485 208 K HA 0.036 4.356 4.320 0.000 0.000 0.200 208 K C 1.511 178.149 176.600 0.063 0.000 1.352 208 K CA 0.863 57.189 56.287 0.066 0.000 0.953 208 K CB 0.327 32.869 32.500 0.071 0.000 1.387 208 K HN 0.544 nan 8.250 nan 0.000 0.512 209 E N 1.070 121.307 120.200 0.063 0.000 2.340 209 E HA -0.046 4.305 4.350 0.000 0.000 0.194 209 E C 1.792 178.458 176.600 0.111 0.000 0.996 209 E CA 0.805 57.241 56.400 0.059 0.000 0.869 209 E CB 0.275 30.002 29.700 0.044 0.000 0.835 209 E HN -0.092 nan 8.360 nan 0.000 0.493 210 K N 1.001 121.477 120.400 0.126 0.000 2.308 210 K HA 0.207 4.528 4.320 0.000 0.000 0.197 210 K C 1.101 177.830 176.600 0.215 0.000 1.049 210 K CA 0.408 56.801 56.287 0.177 0.000 0.991 210 K CB 0.353 32.901 32.500 0.081 0.000 0.836 210 K HN 0.150 nan 8.250 nan 0.000 0.500 211 L N 1.946 123.261 121.223 0.153 0.000 3.034 211 L HA 0.256 4.596 4.340 0.000 0.000 0.245 211 L C 0.460 177.430 176.870 0.166 0.000 1.295 211 L CA -0.104 54.819 54.840 0.137 0.000 1.068 211 L CB 0.235 42.328 42.059 0.056 0.000 1.426 211 L HN 0.250 nan 8.230 nan 0.000 0.531 212 E N -2.022 118.313 120.200 0.225 0.000 2.481 212 E HA -0.068 4.282 4.350 0.000 0.000 0.198 212 E C 1.052 177.704 176.600 0.086 0.000 1.027 212 E CA -0.113 56.348 56.400 0.101 0.000 0.900 212 E CB 0.061 29.768 29.700 0.012 0.000 0.993 212 E HN 0.354 nan 8.360 nan 0.000 0.482 213 Y N 2.210 122.511 120.300 0.001 0.000 2.483 213 Y HA 0.092 4.642 4.550 0.000 0.000 0.291 213 Y C 1.031 176.931 175.900 0.000 0.000 1.143 213 Y CA 0.801 58.901 58.100 0.000 0.000 1.289 213 Y CB 0.120 38.580 38.460 -0.001 0.000 0.983 213 Y HN 0.214 nan 8.280 nan 0.000 0.556 214 A N -2.175 120.737 122.820 0.154 0.000 2.594 214 A HA 0.578 4.898 4.320 0.000 0.000 0.296 214 A C 0.696 178.316 177.584 0.059 0.000 1.056 214 A CA -0.240 51.848 52.037 0.084 0.000 0.693 214 A CB 0.304 19.350 19.000 0.076 0.000 1.278 214 A HN 0.530 nan 8.150 nan 0.000 0.408 215 G N -0.467 108.356 108.800 0.039 0.000 5.347 215 G HA2 -0.143 3.818 3.960 0.000 0.000 0.299 215 G HA3 -0.143 3.818 3.960 0.000 0.000 0.299 215 G C 1.241 176.158 174.900 0.028 0.000 1.492 215 G CA 1.073 46.191 45.100 0.029 0.000 0.991 215 G HN 2.641 nan 8.290 nan 0.000 0.749 216 C N -0.457 118.863 119.300 0.034 0.000 3.188 216 C HA 1.060 5.520 4.460 0.000 0.000 0.379 216 C C 0.491 175.501 174.990 0.033 0.000 2.263 216 C CA 0.491 59.528 59.018 0.031 0.000 1.616 216 C CB 1.177 28.938 27.740 0.034 0.000 2.632 216 C HN 2.390 nan 8.230 nan 0.000 0.488 217 S N -0.673 115.046 115.700 0.031 0.000 2.655 217 S HA 0.583 5.053 4.470 0.000 0.000 0.266 217 S C -1.545 173.072 174.600 0.029 0.000 1.149 217 S CA -0.555 57.661 58.200 0.025 0.000 0.818 217 S CB 0.785 63.988 63.200 0.005 0.000 1.130 217 S HN 1.665 nan 8.310 nan 0.000 0.476 218 L N 1.388 122.624 121.223 0.022 0.000 2.278 218 L HA 0.682 5.022 4.340 0.000 0.000 0.287 218 L C -1.182 175.695 176.870 0.012 0.000 1.072 218 L CA -0.192 54.662 54.840 0.024 0.000 0.819 218 L CB -0.282 41.790 42.059 0.021 0.000 1.176 218 L HN 0.666 nan 8.230 nan 0.000 0.435 219 I N 6.312 126.890 120.570 0.014 0.000 2.517 219 I HA 0.223 4.393 4.170 0.000 0.000 0.280 219 I C -0.887 175.229 176.117 -0.002 0.000 1.061 219 I CA -0.668 60.635 61.300 0.005 0.000 1.091 219 I CB 1.809 39.813 38.000 0.006 0.000 1.205 219 I HN 0.172 nan 8.210 nan 0.000 0.459 220 V N 7.036 126.946 119.914 -0.008 0.000 2.339 220 V HA 0.232 4.352 4.120 0.000 0.000 0.261 220 V C 0.577 176.659 176.094 -0.019 0.000 1.058 220 V CA -0.493 61.797 62.300 -0.017 0.000 0.897 220 V CB 0.859 32.672 31.823 -0.017 0.000 1.052 220 V HN 0.504 nan 8.190 nan 0.000 0.480 221 L N 7.897 129.107 121.223 -0.022 0.000 2.700 221 L HA 0.097 4.437 4.340 0.000 0.000 0.272 221 L C -1.662 175.194 176.870 -0.024 0.000 1.176 221 L CA -1.000 53.828 54.840 -0.020 0.000 0.961 221 L CB -0.320 41.727 42.059 -0.020 0.000 1.249 221 L HN 0.428 nan 8.230 nan 0.000 0.487 222 P HA 0.001 nan 4.420 nan 0.000 0.271 222 P C 0.682 177.961 177.300 -0.034 0.000 1.238 222 P CA -0.024 63.057 63.100 -0.031 0.000 0.794 222 P CB 0.573 32.254 31.700 -0.032 0.000 0.959 223 G N -0.087 108.686 108.800 -0.045 0.000 3.519 223 G HA2 0.042 4.002 3.960 0.000 0.000 0.269 223 G HA3 0.042 4.002 3.960 0.000 0.000 0.269 223 G C 0.901 175.752 174.900 -0.082 0.000 1.028 223 G CA -0.147 44.923 45.100 -0.050 0.000 0.809 223 G HN 0.313 nan 8.290 nan 0.000 0.521 224 R N 0.114 120.559 120.500 -0.092 0.000 2.254 224 R HA 0.199 4.540 4.340 0.000 0.000 0.193 224 R C 2.029 178.235 176.300 -0.156 0.000 0.929 224 R CA 0.123 56.137 56.100 -0.143 0.000 1.038 224 R CB 0.179 30.407 30.300 -0.120 0.000 1.009 224 R HN 0.162 nan 8.270 nan 0.000 0.512 225 K N 1.244 121.593 120.400 -0.085 0.000 1.985 225 K HA -0.077 4.244 4.320 0.000 0.000 0.210 225 K C 0.446 177.038 176.600 -0.013 0.000 1.047 225 K CA 1.257 57.519 56.287 -0.043 0.000 0.932 225 K CB 0.021 32.515 32.500 -0.010 0.000 0.716 225 K HN 0.018 nan 8.250 nan 0.000 0.439 226 K N -0.253 120.154 120.400 0.011 0.000 2.110 226 K HA 0.064 4.384 4.320 0.000 0.000 0.263 226 K C 0.208 176.862 176.600 0.090 0.000 0.975 226 K CA -0.537 55.818 56.287 0.113 0.000 0.895 226 K CB 0.895 33.453 32.500 0.097 0.000 1.060 226 K HN 0.080 nan 8.250 nan 0.000 0.448 227 W N 0.737 122.033 121.300 -0.006 0.000 2.770 227 W HA 0.021 4.681 4.660 0.000 0.000 0.256 227 W C 0.483 176.998 176.519 -0.006 0.000 1.291 227 W CA -0.218 57.123 57.345 -0.006 0.000 1.396 227 W CB -0.178 29.279 29.460 -0.005 0.000 1.114 227 W HN 0.160 nan 8.180 nan 0.000 0.637 228 V N 1.608 121.646 119.914 0.206 0.000 3.133 228 V HA 0.041 4.161 4.120 0.000 0.000 0.305 228 V C 0.925 177.057 176.094 0.064 0.000 1.084 228 V CA -1.492 60.876 62.300 0.114 0.000 1.089 228 V CB 0.449 32.321 31.823 0.083 0.000 1.073 228 V HN -0.118 nan 8.190 nan 0.000 0.477 229 K N 1.979 122.405 120.400 0.042 0.000 2.542 229 K HA 0.065 4.385 4.320 0.000 0.000 0.276 229 K C -2.292 174.313 176.600 0.009 0.000 0.963 229 K CA -0.730 55.569 56.287 0.019 0.000 0.975 229 K CB -0.411 32.096 32.500 0.013 0.000 0.901 229 K HN 0.466 nan 8.250 nan 0.000 0.506 230 P HA -0.062 nan 4.420 nan 0.000 0.263 230 P C -0.959 176.331 177.300 -0.016 0.000 1.175 230 P CA 0.491 63.582 63.100 -0.015 0.000 0.761 230 P CB 0.458 32.144 31.700 -0.024 0.000 0.794 231 S N 2.615 118.306 115.700 -0.016 0.000 2.473 231 S HA 0.339 4.810 4.470 0.000 0.000 0.312 231 S C -0.529 174.049 174.600 -0.036 0.000 1.087 231 S CA -0.429 57.761 58.200 -0.018 0.000 1.077 231 S CB -0.567 62.628 63.200 -0.008 0.000 1.065 231 S HN 0.384 nan 8.310 nan 0.000 0.510 232 V N 1.195 121.079 119.914 -0.049 0.000 3.576 232 V HA -0.274 3.846 4.120 0.000 0.000 0.511 232 V C 1.503 177.539 176.094 -0.096 0.000 0.682 232 V CA 0.411 62.661 62.300 -0.084 0.000 2.064 232 V CB -1.552 30.215 31.823 -0.093 0.000 2.487 232 V HN 0.861 nan 8.190 nan 0.000 0.511 233 A N 4.294 127.035 122.820 -0.132 0.000 1.858 233 A HA -0.002 4.318 4.320 0.000 0.000 0.216 233 A C 0.867 178.379 177.584 -0.121 0.000 1.190 233 A CA 2.118 54.082 52.037 -0.121 0.000 0.617 233 A CB -0.035 18.880 19.000 -0.142 0.000 0.827 233 A HN 0.862 nan 8.150 nan 0.000 0.443 234 K N -0.323 119.967 120.400 -0.182 0.000 2.541 234 K HA 0.328 4.648 4.320 0.000 0.000 0.250 234 K C -1.608 174.917 176.600 -0.125 0.000 0.950 234 K CA -0.489 55.721 56.287 -0.130 0.000 0.805 234 K CB 1.513 33.951 32.500 -0.104 0.000 1.166 234 K HN 0.284 nan 8.250 nan 0.000 0.430 235 N N 3.073 121.743 118.700 -0.050 0.000 2.425 235 N HA 0.286 5.026 4.740 0.000 0.000 0.268 235 N C -1.544 173.986 175.510 0.034 0.000 0.991 235 N CA -0.667 52.376 53.050 -0.012 0.000 0.931 235 N CB 0.749 39.229 38.487 -0.011 0.000 1.130 235 N HN 0.398 nan 8.380 nan 0.000 0.493 236 L N 3.570 124.840 121.223 0.078 0.000 2.287 236 L HA 0.743 5.083 4.340 0.000 0.000 0.287 236 L C -0.106 176.801 176.870 0.063 0.000 1.022 236 L CA -0.602 54.291 54.840 0.087 0.000 0.814 236 L CB 0.764 42.906 42.059 0.140 0.000 1.217 236 L HN 0.689 nan 8.230 nan 0.000 0.420 237 A N 4.103 126.949 122.820 0.044 0.000 2.406 237 A HA 0.517 4.837 4.320 0.000 0.000 0.243 237 A C 0.319 177.922 177.584 0.033 0.000 1.082 237 A CA -0.101 51.955 52.037 0.033 0.000 0.786 237 A CB -0.051 18.963 19.000 0.024 0.000 1.029 237 A HN 0.930 nan 8.150 nan 0.000 0.495 238 R N -0.657 119.859 120.500 0.026 0.000 2.730 238 R HA -0.091 4.249 4.340 0.000 0.000 0.290 238 R C 0.012 176.327 176.300 0.024 0.000 0.964 238 R CA 1.734 57.847 56.100 0.022 0.000 0.782 238 R CB -1.729 28.583 30.300 0.020 0.000 2.060 238 R HN 2.207 nan 8.270 nan 0.000 0.503 239 A N 2.982 125.817 122.820 0.026 0.000 2.487 239 A HA 0.164 4.485 4.320 0.000 0.000 0.192 239 A C 0.726 178.326 177.584 0.027 0.000 1.709 239 A CA 0.409 52.462 52.037 0.026 0.000 1.105 239 A CB -0.271 18.753 19.000 0.041 0.000 1.081 239 A HN 0.920 nan 8.150 nan 0.000 0.445 240 E N 1.587 121.802 120.200 0.025 0.000 3.690 240 E HA -0.288 4.062 4.350 0.000 0.000 0.334 240 E C 0.211 176.828 176.600 0.029 0.000 1.573 240 E CA 2.064 58.478 56.400 0.023 0.000 2.133 240 E CB -1.395 28.314 29.700 0.016 0.000 1.887 240 E HN 1.322 nan 8.360 nan 0.000 0.425 241 E N 0.000 120.214 120.200 0.023 0.000 2.725 241 E HA 0.000 4.350 4.350 0.000 0.000 0.291 241 E CA 0.000 56.415 56.400 0.026 0.000 0.976 241 E CB 0.000 29.718 29.700 0.030 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440