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 3qka_1_B DATA FIRST_RESID 3 DATA SEQUENCE DLVQVERNGP VTTVIINRPQ ARNAVNGPTA AALYSAFAEF DRDESASVAV DATA SEQUENCE LCGNGGTFCA GADLKAFGTA EANAVHRTGP GPMGPSRMML SKPVIAAVSG DATA SEQUENCE YAVAGGLELA LWCDLRVAEQ DAVFGVFCRR WGVPLIDGGT VRLPRLIGHS DATA SEQUENCE RAMDMILTGR AVQADEALAI GLANRVVPNG QARQAAEELA AQLAALPQQC DATA SEQUENCE LRSDRLSALQ QWGLPESAAL DLEFASISRV AAEALE 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.286 176.300 -0.024 0.000 2.045 3 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 3 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 4 L N 0.277 121.486 121.223 -0.023 0.000 2.046 4 L HA -0.013 4.306 4.340 -0.034 0.000 0.208 4 L C 0.845 177.693 176.870 -0.036 0.000 1.077 4 L CA 1.159 55.982 54.840 -0.027 0.000 0.747 4 L CB 0.047 42.093 42.059 -0.021 0.000 0.896 4 L HN 0.163 nan 8.230 nan 0.000 0.432 5 V N -0.343 119.550 119.914 -0.036 0.000 2.531 5 V HA 0.282 4.381 4.120 -0.034 0.000 0.301 5 V C -0.540 175.522 176.094 -0.053 0.000 1.034 5 V CA -0.665 61.605 62.300 -0.049 0.000 0.865 5 V CB 1.870 33.662 31.823 -0.051 0.000 0.995 5 V HN 0.144 nan 8.190 nan 0.000 0.424 6 Q N 2.619 122.384 119.800 -0.059 0.000 2.245 6 Q HA 0.754 5.073 4.340 -0.034 0.000 0.256 6 Q C -1.269 174.685 176.000 -0.077 0.000 0.942 6 Q CA -0.626 55.144 55.803 -0.056 0.000 0.896 6 Q CB 2.742 31.454 28.738 -0.043 0.000 1.272 6 Q HN 0.552 nan 8.270 nan 0.000 0.442 7 V N 2.457 122.328 119.914 -0.072 0.000 2.443 7 V HA 0.303 4.403 4.120 -0.034 0.000 0.293 7 V C -0.879 175.181 176.094 -0.057 0.000 1.021 7 V CA -0.638 61.609 62.300 -0.088 0.000 0.848 7 V CB 1.718 33.481 31.823 -0.101 0.000 0.998 7 V HN 0.746 nan 8.190 nan 0.000 0.424 8 E N 3.227 123.395 120.200 -0.053 0.000 2.187 8 E HA 0.782 5.112 4.350 -0.034 0.000 0.268 8 E C -0.033 176.553 176.600 -0.024 0.000 0.896 8 E CA -0.625 55.757 56.400 -0.031 0.000 0.766 8 E CB 1.896 31.582 29.700 -0.024 0.000 1.142 8 E HN 0.700 nan 8.360 nan 0.000 0.408 9 R N 2.392 122.887 120.500 -0.008 0.000 2.387 9 R HA 0.421 4.741 4.340 -0.034 0.000 0.314 9 R C -0.681 175.625 176.300 0.010 0.000 0.958 9 R CA -0.733 55.372 56.100 0.007 0.000 0.846 9 R CB 0.557 30.867 30.300 0.018 0.000 1.147 9 R HN 0.578 nan 8.270 nan 0.000 0.447 10 N N 2.069 120.778 118.700 0.015 0.000 2.664 10 N HA 0.412 5.131 4.740 -0.034 0.000 0.257 10 N C 0.456 175.980 175.510 0.023 0.000 1.108 10 N CA 0.480 53.539 53.050 0.015 0.000 0.822 10 N CB 1.776 40.269 38.487 0.010 0.000 1.199 10 N HN 1.116 nan 8.380 nan 0.000 0.529 11 G N 3.861 112.675 108.800 0.022 0.000 2.583 11 G HA2 -0.285 3.655 3.960 -0.034 0.000 0.292 11 G HA3 -0.285 3.655 3.960 -0.034 0.000 0.292 11 G C -1.633 173.290 174.900 0.039 0.000 1.203 11 G CA -0.119 44.996 45.100 0.025 0.000 0.987 11 G HN 0.435 nan 8.290 nan 0.000 0.554 12 P HA 0.286 nan 4.420 nan 0.000 0.249 12 P C 0.112 177.474 177.300 0.102 0.000 1.241 12 P CA 0.546 63.686 63.100 0.066 0.000 0.781 12 P CB 0.102 31.834 31.700 0.054 0.000 1.088 13 V N 0.470 120.430 119.914 0.077 0.000 2.347 13 V HA 0.252 4.352 4.120 -0.034 0.000 0.280 13 V C 0.302 176.423 176.094 0.045 0.000 1.021 13 V CA -0.131 62.210 62.300 0.069 0.000 0.847 13 V CB 1.461 33.306 31.823 0.037 0.000 0.990 13 V HN -0.074 nan 8.190 nan 0.000 0.444 14 T N 3.644 118.215 114.554 0.028 0.000 2.767 14 T HA 0.388 4.717 4.350 -0.034 0.000 0.284 14 T C 0.156 174.783 174.700 -0.123 0.000 0.973 14 T CA -0.204 61.875 62.100 -0.034 0.000 0.996 14 T CB 1.028 69.900 68.868 0.006 0.000 0.927 14 T HN 0.669 nan 8.240 nan 0.000 0.456 15 T N 3.434 117.934 114.554 -0.090 0.000 2.758 15 T HA 0.455 4.784 4.350 -0.034 0.000 0.285 15 T C 0.039 174.668 174.700 -0.118 0.000 0.981 15 T CA -0.508 61.542 62.100 -0.082 0.000 0.965 15 T CB 0.822 69.669 68.868 -0.036 0.000 0.927 15 T HN 0.303 nan 8.240 nan 0.000 0.448 16 V N 5.371 125.197 119.914 -0.148 0.000 2.439 16 V HA 0.527 4.627 4.120 -0.034 0.000 0.282 16 V C -0.126 175.922 176.094 -0.077 0.000 1.039 16 V CA -0.697 61.490 62.300 -0.188 0.000 0.913 16 V CB 1.164 32.728 31.823 -0.431 0.000 0.983 16 V HN 0.772 nan 8.190 nan 0.000 0.460 17 I N 5.357 125.878 120.570 -0.082 0.000 2.447 17 I HA 0.438 4.587 4.170 -0.034 0.000 0.287 17 I C -0.313 175.757 176.117 -0.078 0.000 1.023 17 I CA -0.338 60.924 61.300 -0.063 0.000 1.083 17 I CB 1.923 39.895 38.000 -0.047 0.000 1.245 17 I HN 0.424 nan 8.210 nan 0.000 0.434 18 I N 5.354 125.860 120.570 -0.106 0.000 2.452 18 I HA 0.063 4.212 4.170 -0.034 0.000 0.287 18 I C 0.446 176.513 176.117 -0.083 0.000 1.079 18 I CA 0.253 61.487 61.300 -0.110 0.000 1.387 18 I CB 0.270 38.166 38.000 -0.174 0.000 1.404 18 I HN 0.555 nan 8.210 nan 0.000 0.522 19 N N 7.037 125.700 118.700 -0.062 0.000 2.908 19 N HA 0.228 4.947 4.740 -0.034 0.000 0.316 19 N C -0.565 174.921 175.510 -0.041 0.000 1.619 19 N CA -0.374 52.648 53.050 -0.046 0.000 1.045 19 N CB 0.241 38.705 38.487 -0.039 0.000 1.357 19 N HN 0.436 nan 8.380 nan 0.000 0.501 20 R N 0.945 121.417 120.500 -0.046 0.000 2.738 20 R HA 0.245 4.564 4.340 -0.034 0.000 0.280 20 R C -1.871 174.407 176.300 -0.035 0.000 1.456 20 R CA -1.218 54.858 56.100 -0.040 0.000 1.612 20 R CB 1.183 31.456 30.300 -0.046 0.000 1.286 20 R HN 0.257 nan 8.270 nan 0.000 0.660 21 P HA -0.206 nan 4.420 nan 0.000 0.218 21 P C 1.359 178.651 177.300 -0.013 0.000 1.148 21 P CA 1.459 64.549 63.100 -0.016 0.000 0.822 21 P CB 0.381 32.075 31.700 -0.010 0.000 0.784 22 Q N -0.260 119.530 119.800 -0.017 0.000 2.472 22 Q HA 0.304 4.624 4.340 -0.034 0.000 0.208 22 Q C 1.891 177.875 176.000 -0.026 0.000 0.958 22 Q CA 1.291 57.084 55.803 -0.017 0.000 0.932 22 Q CB -0.969 27.759 28.738 -0.016 0.000 1.007 22 Q HN 0.389 nan 8.270 nan 0.000 0.508 23 A N -1.490 121.310 122.820 -0.034 0.000 2.535 23 A HA 0.551 4.850 4.320 -0.034 0.000 0.273 23 A C 1.466 179.020 177.584 -0.051 0.000 1.267 23 A CA 1.048 53.055 52.037 -0.050 0.000 0.940 23 A CB -0.399 18.566 19.000 -0.058 0.000 1.101 23 A HN 1.578 nan 8.150 nan 0.000 0.521 24 R N 0.369 120.851 120.500 -0.031 0.000 3.651 24 R HA -0.231 4.088 4.340 -0.034 0.000 0.292 24 R C 0.378 176.663 176.300 -0.026 0.000 1.161 24 R CA 1.211 57.303 56.100 -0.014 0.000 0.787 24 R CB -3.585 26.703 30.300 -0.020 0.000 1.249 24 R HN 1.136 nan 8.270 nan 0.000 0.476 25 N N -3.344 115.329 118.700 -0.044 0.000 2.708 25 N HA -0.175 4.545 4.740 -0.034 0.000 0.249 25 N C 0.475 175.937 175.510 -0.080 0.000 1.097 25 N CA 1.475 54.482 53.050 -0.071 0.000 0.710 25 N CB -1.836 36.594 38.487 -0.095 0.000 1.032 25 N HN 2.079 nan 8.380 nan 0.000 0.551 26 A N -0.347 122.429 122.820 -0.074 0.000 2.507 26 A HA 0.350 4.649 4.320 -0.034 0.000 0.235 26 A C 0.661 178.202 177.584 -0.071 0.000 1.070 26 A CA 0.162 52.150 52.037 -0.082 0.000 0.768 26 A CB 0.669 19.603 19.000 -0.110 0.000 1.011 26 A HN 0.102 nan 8.150 nan 0.000 0.502 27 V N 4.065 123.944 119.914 -0.059 0.000 2.384 27 V HA 0.300 4.399 4.120 -0.034 0.000 0.287 27 V C -0.096 175.988 176.094 -0.017 0.000 1.020 27 V CA -0.691 61.585 62.300 -0.040 0.000 0.850 27 V CB 1.100 32.901 31.823 -0.037 0.000 0.987 27 V HN 1.104 nan 8.190 nan 0.000 0.436 28 N N 4.055 122.748 118.700 -0.013 0.000 2.604 28 N HA 0.428 5.147 4.740 -0.034 0.000 0.297 28 N C 1.292 176.809 175.510 0.012 0.000 1.266 28 N CA -0.078 52.978 53.050 0.010 0.000 0.961 28 N CB 0.579 39.067 38.487 0.002 0.000 1.166 28 N HN 0.421 nan 8.380 nan 0.000 0.601 29 G N -0.089 108.722 108.800 0.018 0.000 2.586 29 G HA2 -0.206 3.733 3.960 -0.034 0.000 0.218 29 G HA3 -0.206 3.733 3.960 -0.034 0.000 0.218 29 G C -0.943 173.961 174.900 0.007 0.000 1.216 29 G CA 1.120 46.225 45.100 0.009 0.000 0.786 29 G HN 0.581 nan 8.290 nan 0.000 0.583 30 P HA -0.023 nan 4.420 nan 0.000 0.218 30 P C 1.995 179.299 177.300 0.007 0.000 1.148 30 P CA 1.730 64.834 63.100 0.007 0.000 0.822 30 P CB -0.224 31.477 31.700 0.002 0.000 0.784 31 T N -0.745 113.808 114.554 -0.001 0.000 2.777 31 T HA -0.077 4.252 4.350 -0.034 0.000 0.266 31 T C 1.922 176.626 174.700 0.006 0.000 1.040 31 T CA 1.486 63.583 62.100 -0.006 0.000 1.141 31 T CB -0.900 67.955 68.868 -0.021 0.000 0.868 31 T HN 0.037 nan 8.240 nan 0.000 0.444 32 A N 1.657 124.482 122.820 0.009 0.000 1.883 32 A HA 0.111 4.411 4.320 -0.034 0.000 0.217 32 A C 2.660 180.280 177.584 0.060 0.000 1.186 32 A CA 1.902 53.951 52.037 0.020 0.000 0.624 32 A CB -1.175 17.826 19.000 0.001 0.000 0.822 32 A HN 0.505 nan 8.150 nan 0.000 0.444 33 A N -0.234 122.615 122.820 0.049 0.000 1.902 33 A HA 0.146 4.446 4.320 -0.034 0.000 0.217 33 A C 2.490 180.143 177.584 0.116 0.000 1.181 33 A CA 2.140 54.224 52.037 0.079 0.000 0.623 33 A CB -0.970 18.055 19.000 0.041 0.000 0.818 33 A HN 1.084 nan 8.150 nan 0.000 0.443 34 A N -0.523 122.337 122.820 0.066 0.000 1.930 34 A HA 0.026 4.326 4.320 -0.034 0.000 0.217 34 A C 2.163 179.775 177.584 0.046 0.000 1.175 34 A CA 1.367 53.431 52.037 0.045 0.000 0.627 34 A CB -0.507 18.500 19.000 0.011 0.000 0.815 34 A HN 0.465 nan 8.150 nan 0.000 0.443 35 L N -2.199 119.065 121.223 0.069 0.000 2.056 35 L HA -0.173 4.146 4.340 -0.034 0.000 0.207 35 L C 2.548 179.543 176.870 0.208 0.000 1.078 35 L CA 1.718 56.622 54.840 0.107 0.000 0.749 35 L CB -0.572 41.559 42.059 0.120 0.000 0.901 35 L HN 0.600 nan 8.230 nan 0.000 0.433 36 Y N 0.585 120.936 120.300 0.085 0.000 2.070 36 Y HA -0.324 4.206 4.550 -0.035 0.000 0.280 36 Y C 2.822 178.794 175.900 0.120 0.000 1.148 36 Y CA 1.979 60.140 58.100 0.101 0.000 1.125 36 Y CB -0.318 38.166 38.460 0.040 0.000 0.975 36 Y HN 0.084 nan 8.280 nan 0.000 0.492 37 S N 0.643 116.428 115.700 0.142 0.000 2.365 37 S HA -0.329 4.121 4.470 -0.034 0.000 0.225 37 S C 2.265 176.843 174.600 -0.035 0.000 1.039 37 S CA 1.429 59.651 58.200 0.037 0.000 1.033 37 S CB -1.108 62.137 63.200 0.075 0.000 0.887 37 S HN 0.673 nan 8.310 nan 0.000 0.447 38 A N 0.929 123.715 122.820 -0.058 0.000 1.883 38 A HA -0.073 4.226 4.320 -0.034 0.000 0.217 38 A C 1.898 179.382 177.584 -0.166 0.000 1.186 38 A CA 1.598 53.536 52.037 -0.165 0.000 0.624 38 A CB -0.910 17.907 19.000 -0.306 0.000 0.822 38 A HN 0.467 nan 8.150 nan 0.000 0.444 39 F N -0.097 119.875 119.950 0.037 0.000 2.259 39 F HA 0.069 4.577 4.527 -0.033 0.000 0.298 39 F C 2.714 178.560 175.800 0.078 0.000 1.088 39 F CA 0.595 58.682 58.000 0.146 0.000 1.358 39 F CB -0.478 38.649 39.000 0.211 0.000 1.040 39 F HN 0.252 nan 8.300 nan 0.000 0.505 40 A N -0.140 122.672 122.820 -0.012 0.000 1.933 40 A HA -0.184 4.115 4.320 -0.034 0.000 0.218 40 A C 2.103 179.685 177.584 -0.005 0.000 1.175 40 A CA 1.792 53.761 52.037 -0.113 0.000 0.628 40 A CB -0.644 18.159 19.000 -0.329 0.000 0.814 40 A HN 0.395 nan 8.150 nan 0.000 0.444 41 E N -1.332 118.879 120.200 0.019 0.000 2.046 41 E HA -0.097 4.233 4.350 -0.034 0.000 0.190 41 E C 1.708 178.349 176.600 0.068 0.000 0.982 41 E CA 1.098 57.515 56.400 0.029 0.000 0.800 41 E CB -0.289 29.422 29.700 0.017 0.000 0.756 41 E HN 0.658 nan 8.360 nan 0.000 0.449 42 F N 2.448 122.388 119.950 -0.015 0.000 2.087 42 F HA -0.300 4.206 4.527 -0.036 0.000 0.299 42 F C 1.869 177.699 175.800 0.050 0.000 1.100 42 F CA 2.042 60.054 58.000 0.020 0.000 1.226 42 F CB -0.363 38.670 39.000 0.057 0.000 0.983 42 F HN -0.042 nan 8.300 nan 0.000 0.479 43 D N 0.083 120.401 120.400 -0.137 0.000 2.144 43 D HA -0.211 4.409 4.640 -0.034 0.000 0.199 43 D C 2.191 178.364 176.300 -0.212 0.000 0.984 43 D CA 1.738 55.591 54.000 -0.246 0.000 0.834 43 D CB -0.237 40.561 40.800 -0.003 0.000 0.955 43 D HN 0.571 nan 8.370 nan 0.000 0.465 44 R N -0.362 120.068 120.500 -0.117 0.000 2.317 44 R HA 0.097 4.417 4.340 -0.034 0.000 0.208 44 R C -0.008 176.239 176.300 -0.088 0.000 0.914 44 R CA -0.077 55.972 56.100 -0.084 0.000 1.060 44 R CB -0.058 30.218 30.300 -0.039 0.000 1.015 44 R HN -0.073 nan 8.270 nan 0.000 0.498 45 D N 2.005 122.335 120.400 -0.118 0.000 2.374 45 D HA 0.074 4.693 4.640 -0.034 0.000 0.240 45 D C 1.071 177.306 176.300 -0.108 0.000 1.229 45 D CA 0.277 54.226 54.000 -0.085 0.000 0.895 45 D CB 1.312 42.088 40.800 -0.039 0.000 1.046 45 D HN 0.357 nan 8.370 nan 0.000 0.498 46 E N 1.982 122.138 120.200 -0.073 0.000 2.209 46 E HA -0.194 4.135 4.350 -0.034 0.000 0.196 46 E C 1.708 178.281 176.600 -0.046 0.000 0.993 46 E CA 1.597 57.959 56.400 -0.064 0.000 0.819 46 E CB -0.648 29.026 29.700 -0.043 0.000 0.745 46 E HN 0.522 nan 8.360 nan 0.000 0.477 47 S N -1.007 114.676 115.700 -0.027 0.000 2.603 47 S HA 0.572 5.022 4.470 -0.034 0.000 0.220 47 S C 1.023 175.633 174.600 0.017 0.000 0.967 47 S CA 0.280 58.477 58.200 -0.004 0.000 0.920 47 S CB 0.090 63.293 63.200 0.004 0.000 0.773 47 S HN 0.911 nan 8.310 nan 0.000 0.529 48 A N 0.655 123.479 122.820 0.006 0.000 2.276 48 A HA 0.765 5.064 4.320 -0.034 0.000 0.316 48 A C 0.791 178.395 177.584 0.035 0.000 1.229 48 A CA -0.642 51.444 52.037 0.082 0.000 0.851 48 A CB 1.221 20.325 19.000 0.173 0.000 1.165 48 A HN 0.238 nan 8.150 nan 0.000 0.513 49 S N 0.716 116.504 115.700 0.146 0.000 2.506 49 S HA 0.256 4.706 4.470 -0.034 0.000 0.230 49 S C 0.332 175.093 174.600 0.267 0.000 1.066 49 S CA 0.513 58.784 58.200 0.118 0.000 0.940 49 S CB 0.316 63.563 63.200 0.079 0.000 0.818 49 S HN 0.606 nan 8.310 nan 0.000 0.518 50 V N 1.002 121.141 119.914 0.374 0.000 2.888 50 V HA 0.804 4.904 4.120 -0.034 0.000 0.309 50 V C -0.732 175.432 176.094 0.116 0.000 1.114 50 V CA -1.006 61.477 62.300 0.305 0.000 0.940 50 V CB 1.653 33.554 31.823 0.129 0.000 1.021 50 V HN 0.326 nan 8.190 nan 0.000 0.426 51 A N 3.182 125.880 122.820 -0.203 0.000 2.322 51 A HA 0.976 5.275 4.320 -0.034 0.000 0.327 51 A C -1.027 176.481 177.584 -0.126 0.000 1.134 51 A CA -0.694 51.081 52.037 -0.436 0.000 0.831 51 A CB 1.899 20.319 19.000 -0.966 0.000 1.288 51 A HN 0.774 nan 8.150 nan 0.000 0.472 52 V N 1.274 121.150 119.914 -0.064 0.000 2.588 52 V HA 0.442 4.542 4.120 -0.034 0.000 0.304 52 V C -1.050 175.119 176.094 0.124 0.000 1.042 52 V CA -0.469 61.854 62.300 0.039 0.000 0.877 52 V CB 1.462 33.302 31.823 0.028 0.000 0.996 52 V HN 0.794 nan 8.190 nan 0.000 0.425 53 L N 6.598 127.967 121.223 0.243 0.000 2.296 53 L HA 0.888 5.207 4.340 -0.034 0.000 0.286 53 L C -0.174 176.902 176.870 0.343 0.000 1.023 53 L CA 0.148 55.183 54.840 0.325 0.000 0.812 53 L CB 0.936 43.292 42.059 0.496 0.000 1.223 53 L HN 1.016 nan 8.230 nan 0.000 0.421 54 C N 1.617 121.009 119.300 0.155 0.000 3.323 54 C HA 1.019 5.458 4.460 -0.034 0.000 0.324 54 C C 0.121 175.050 174.990 -0.101 0.000 1.428 54 C CA -0.282 58.812 59.018 0.127 0.000 1.368 54 C CB 1.203 29.022 27.740 0.132 0.000 1.731 54 C HN 1.050 nan 8.230 nan 0.000 0.455 55 G N 1.069 109.826 108.800 -0.072 0.000 2.453 55 G HA2 0.596 4.535 3.960 -0.034 0.000 0.323 55 G HA3 0.596 4.535 3.960 -0.034 0.000 0.323 55 G C -1.119 173.767 174.900 -0.024 0.000 1.198 55 G CA -0.397 44.645 45.100 -0.096 0.000 0.959 55 G HN 0.841 nan 8.290 nan 0.000 0.482 56 N N -0.715 117.967 118.700 -0.031 0.000 2.445 56 N HA 0.460 5.179 4.740 -0.034 0.000 0.264 56 N C 1.193 176.700 175.510 -0.005 0.000 1.227 56 N CA 0.860 53.902 53.050 -0.013 0.000 0.963 56 N CB 1.325 39.801 38.487 -0.019 0.000 1.188 56 N HN 1.190 nan 8.380 nan 0.000 0.491 57 G N -0.567 108.234 108.800 0.002 0.000 2.147 57 G HA2 -0.156 3.784 3.960 -0.034 0.000 0.244 57 G HA3 -0.156 3.784 3.960 -0.034 0.000 0.244 57 G C 0.730 175.640 174.900 0.016 0.000 1.005 57 G CA 0.666 45.770 45.100 0.007 0.000 0.713 57 G HN 1.319 nan 8.290 nan 0.000 0.515 58 G N -2.266 106.545 108.800 0.017 0.000 2.147 58 G HA2 0.133 4.072 3.960 -0.034 0.000 0.244 58 G HA3 0.133 4.072 3.960 -0.034 0.000 0.244 58 G C 0.396 175.313 174.900 0.029 0.000 1.005 58 G CA 1.530 46.641 45.100 0.018 0.000 0.713 58 G HN 2.079 nan 8.290 nan 0.000 0.515 59 T N -2.126 112.457 114.554 0.048 0.000 2.900 59 T HA 0.596 4.925 4.350 -0.034 0.000 0.303 59 T C 0.618 175.382 174.700 0.107 0.000 1.142 59 T CA 0.184 62.333 62.100 0.082 0.000 1.007 59 T CB 1.468 70.412 68.868 0.126 0.000 1.156 59 T HN 0.506 nan 8.240 nan 0.000 0.490 60 F N 2.401 122.334 119.950 -0.028 0.000 2.092 60 F HA 0.517 5.024 4.527 -0.033 0.000 0.286 60 F C 0.818 176.615 175.800 -0.004 0.000 1.116 60 F CA 0.391 58.375 58.000 -0.027 0.000 1.185 60 F CB 0.271 39.230 39.000 -0.067 0.000 1.034 60 F HN 0.658 nan 8.300 nan 0.000 0.479 61 C N 0.319 119.660 119.300 0.068 0.000 3.178 61 C HA 0.596 5.035 4.460 -0.034 0.000 0.428 61 C C 0.597 175.620 174.990 0.056 0.000 0.967 61 C CA -0.521 58.468 59.018 -0.049 0.000 1.205 61 C CB 0.183 27.812 27.740 -0.185 0.000 1.584 61 C HN 0.673 nan 8.230 nan 0.000 0.591 62 A N 3.673 126.491 122.820 -0.003 0.000 2.238 62 A HA 0.602 4.901 4.320 -0.034 0.000 0.208 62 A C 1.484 179.050 177.584 -0.031 0.000 1.177 62 A CA 1.619 53.640 52.037 -0.026 0.000 0.804 62 A CB -0.858 18.104 19.000 -0.064 0.000 0.823 62 A HN 2.822 nan 8.150 nan 0.000 0.482 63 G N -1.078 107.714 108.800 -0.014 0.000 2.508 63 G HA2 0.284 4.223 3.960 -0.034 0.000 0.220 63 G HA3 0.284 4.223 3.960 -0.034 0.000 0.220 63 G C 0.312 175.191 174.900 -0.034 0.000 1.287 63 G CA -0.328 44.769 45.100 -0.005 0.000 0.916 63 G HN 1.668 nan 8.290 nan 0.000 0.574 64 A N -0.011 122.799 122.820 -0.017 0.000 2.511 64 A HA 0.466 4.765 4.320 -0.034 0.000 0.242 64 A C 0.561 178.059 177.584 -0.144 0.000 1.069 64 A CA 0.986 53.023 52.037 -0.000 0.000 0.763 64 A CB 0.290 19.386 19.000 0.161 0.000 1.001 64 A HN 0.983 nan 8.150 nan 0.000 0.498 65 D N 2.839 123.168 120.400 -0.119 0.000 2.385 65 D HA 0.121 4.741 4.640 -0.034 0.000 0.260 65 D C 1.216 177.229 176.300 -0.478 0.000 1.326 65 D CA 0.128 53.997 54.000 -0.219 0.000 1.023 65 D CB -0.071 40.664 40.800 -0.109 0.000 1.083 65 D HN 0.489 nan 8.370 nan 0.000 0.517 66 L N 3.184 123.963 121.223 -0.740 0.000 2.089 66 L HA -0.236 4.083 4.340 -0.034 0.000 0.213 66 L C 2.313 178.762 176.870 -0.700 0.000 1.079 66 L CA 1.260 55.425 54.840 -1.126 0.000 0.758 66 L CB -0.314 41.174 42.059 -0.952 0.000 0.891 66 L HN 0.287 nan 8.230 nan 0.000 0.433 67 K N -0.146 120.020 120.400 -0.391 0.000 2.439 67 K HA -0.008 4.291 4.320 -0.034 0.000 0.197 67 K C 1.956 178.496 176.600 -0.100 0.000 1.041 67 K CA 0.888 57.051 56.287 -0.206 0.000 0.970 67 K CB -0.070 32.341 32.500 -0.149 0.000 0.773 67 K HN 0.315 nan 8.250 nan 0.000 0.479 68 A N 0.866 123.644 122.820 -0.071 0.000 2.178 68 A HA 0.062 4.361 4.320 -0.034 0.000 0.211 68 A C 0.214 177.918 177.584 0.199 0.000 1.157 68 A CA -0.086 51.983 52.037 0.054 0.000 0.780 68 A CB -0.132 18.902 19.000 0.058 0.000 0.828 68 A HN 0.043 nan 8.150 nan 0.000 0.476 69 F N 0.491 120.400 119.950 -0.067 0.000 2.623 69 F HA 0.359 4.865 4.527 -0.035 0.000 0.383 69 F C 1.725 177.498 175.800 -0.044 0.000 1.077 69 F CA 1.018 58.983 58.000 -0.059 0.000 1.268 69 F CB -0.491 38.470 39.000 -0.065 0.000 1.053 69 F HN 0.336 nan 8.300 nan 0.000 0.571 70 G N 1.777 110.631 108.800 0.089 0.000 2.179 70 G HA2 -0.258 3.681 3.960 -0.034 0.000 0.260 70 G HA3 -0.258 3.681 3.960 -0.034 0.000 0.260 70 G C 0.338 175.254 174.900 0.027 0.000 0.977 70 G CA 0.399 45.522 45.100 0.037 0.000 0.641 70 G HN 0.996 nan 8.290 nan 0.000 0.533 71 T N -3.203 111.374 114.554 0.038 0.000 2.922 71 T HA 0.802 5.132 4.350 -0.034 0.000 0.281 71 T C 1.647 176.355 174.700 0.014 0.000 1.005 71 T CA 0.503 62.616 62.100 0.023 0.000 0.982 71 T CB 1.617 70.499 68.868 0.024 0.000 1.158 71 T HN 1.361 nan 8.240 nan 0.000 0.566 72 A N 0.023 122.849 122.820 0.009 0.000 2.024 72 A HA 0.005 4.304 4.320 -0.034 0.000 0.220 72 A C 1.747 179.336 177.584 0.008 0.000 1.164 72 A CA 1.411 53.451 52.037 0.006 0.000 0.643 72 A CB -0.928 18.074 19.000 0.004 0.000 0.806 72 A HN 0.842 nan 8.150 nan 0.000 0.451 73 E N -0.081 120.127 120.200 0.013 0.000 2.437 73 E HA 0.435 4.764 4.350 -0.034 0.000 0.189 73 E C 0.606 177.223 176.600 0.029 0.000 1.054 73 E CA 0.407 56.816 56.400 0.015 0.000 0.874 73 E CB -0.094 29.612 29.700 0.010 0.000 1.011 73 E HN 0.574 nan 8.360 nan 0.000 0.474 74 A N 0.978 123.816 122.820 0.030 0.000 2.520 74 A HA 0.052 4.351 4.320 -0.034 0.000 0.235 74 A C -0.004 177.586 177.584 0.010 0.000 1.065 74 A CA -0.332 51.728 52.037 0.038 0.000 0.764 74 A CB -0.037 18.951 19.000 -0.020 0.000 1.002 74 A HN 0.206 nan 8.150 nan 0.000 0.502 75 N N 0.696 119.407 118.700 0.020 0.000 2.454 75 N HA 0.385 5.105 4.740 -0.034 0.000 0.260 75 N C 0.115 175.570 175.510 -0.091 0.000 1.218 75 N CA 0.871 53.910 53.050 -0.017 0.000 0.904 75 N CB 0.697 39.192 38.487 0.013 0.000 1.065 75 N HN 0.826 nan 8.380 nan 0.000 0.462 76 A N 2.119 124.897 122.820 -0.070 0.000 2.454 76 A HA 0.297 4.597 4.320 -0.034 0.000 0.260 76 A C -0.230 177.229 177.584 -0.208 0.000 1.106 76 A CA -0.348 51.624 52.037 -0.110 0.000 0.780 76 A CB 0.224 19.256 19.000 0.054 0.000 1.044 76 A HN 0.496 nan 8.150 nan 0.000 0.498 77 V N 5.372 125.015 119.914 -0.453 0.000 2.289 77 V HA 0.328 4.427 4.120 -0.034 0.000 0.272 77 V C -0.776 174.988 176.094 -0.551 0.000 1.026 77 V CA -0.229 61.845 62.300 -0.376 0.000 0.807 77 V CB 0.006 31.649 31.823 -0.299 0.000 1.044 77 V HN 1.004 nan 8.190 nan 0.000 0.443 78 H N 2.040 121.070 119.070 -0.067 0.000 2.717 78 H HA 0.612 5.147 4.556 -0.035 0.000 0.366 78 H C 1.215 176.514 175.328 -0.049 0.000 1.132 78 H CA -0.277 55.736 56.048 -0.058 0.000 1.180 78 H CB 1.579 31.303 29.762 -0.063 0.000 1.678 78 H HN 0.319 nan 8.280 nan 0.000 0.537 79 R N 1.508 122.060 120.500 0.086 0.000 2.170 79 R HA -0.056 4.263 4.340 -0.034 0.000 0.242 79 R C 1.054 177.375 176.300 0.036 0.000 1.145 79 R CA 1.949 58.074 56.100 0.041 0.000 0.984 79 R CB -1.197 29.122 30.300 0.030 0.000 0.869 79 R HN 0.750 nan 8.270 nan 0.000 0.455 80 T N -5.844 108.734 114.554 0.041 0.000 2.858 80 T HA 0.627 4.957 4.350 -0.034 0.000 0.285 80 T C 0.976 175.664 174.700 -0.019 0.000 1.052 80 T CA 0.171 62.276 62.100 0.008 0.000 1.009 80 T CB 1.477 70.342 68.868 -0.006 0.000 1.241 80 T HN 1.748 nan 8.240 nan 0.000 0.542 81 G N 1.242 110.011 108.800 -0.052 0.000 2.601 81 G HA2 -0.062 3.878 3.960 -0.034 0.000 0.252 81 G HA3 -0.062 3.878 3.960 -0.034 0.000 0.252 81 G C -2.695 172.106 174.900 -0.165 0.000 1.294 81 G CA -0.507 44.515 45.100 -0.130 0.000 0.912 81 G HN 0.909 nan 8.290 nan 0.000 0.574 82 P HA 0.445 nan 4.420 nan 0.000 0.269 82 P C 0.818 178.043 177.300 -0.125 0.000 1.209 82 P CA 0.769 63.672 63.100 -0.329 0.000 0.776 82 P CB 0.484 31.881 31.700 -0.506 0.000 0.876 83 G N 3.008 111.760 108.800 -0.080 0.000 2.634 83 G HA2 0.171 4.110 3.960 -0.034 0.000 0.255 83 G HA3 0.171 4.110 3.960 -0.034 0.000 0.255 83 G C -1.687 173.175 174.900 -0.063 0.000 1.205 83 G CA -1.026 44.037 45.100 -0.062 0.000 0.884 83 G HN 0.305 nan 8.290 nan 0.000 0.549 84 P HA -0.100 nan 4.420 nan 0.000 0.216 84 P C 1.937 179.217 177.300 -0.034 0.000 1.150 84 P CA 1.229 64.300 63.100 -0.048 0.000 0.837 84 P CB 0.139 31.812 31.700 -0.046 0.000 0.786 85 M N -2.419 117.154 119.600 -0.045 0.000 2.595 85 M HA 0.216 4.676 4.480 -0.034 0.000 0.248 85 M C 1.484 177.742 176.300 -0.070 0.000 1.119 85 M CA 1.027 56.296 55.300 -0.052 0.000 1.079 85 M CB -1.128 31.436 32.600 -0.061 0.000 1.472 85 M HN 0.115 nan 8.290 nan 0.000 0.501 86 G N 1.292 110.053 108.800 -0.064 0.000 3.146 86 G HA2 -0.172 3.767 3.960 -0.034 0.000 0.242 86 G HA3 -0.172 3.767 3.960 -0.034 0.000 0.242 86 G C -1.982 172.929 174.900 0.018 0.000 1.853 86 G CA -0.006 45.093 45.100 -0.002 0.000 1.465 86 G HN 0.244 nan 8.290 nan 0.000 0.537 87 P HA 0.136 nan 4.420 nan 0.000 0.249 87 P C 1.642 178.493 177.300 -0.748 0.000 1.229 87 P CA 1.829 64.714 63.100 -0.358 0.000 0.788 87 P CB 0.170 31.414 31.700 -0.760 0.000 1.072 88 S N 0.251 115.577 115.700 -0.624 0.000 2.469 88 S HA -0.059 4.391 4.470 -0.034 0.000 0.238 88 S C 1.809 176.262 174.600 -0.246 0.000 0.998 88 S CA 0.529 58.356 58.200 -0.623 0.000 0.957 88 S CB -0.775 62.254 63.200 -0.285 0.000 0.764 88 S HN 0.205 nan 8.310 nan 0.000 0.514 89 R N -0.112 120.331 120.500 -0.095 0.000 2.312 89 R HA 0.374 4.693 4.340 -0.034 0.000 0.205 89 R C 0.008 176.399 176.300 0.151 0.000 0.904 89 R CA -0.042 56.091 56.100 0.053 0.000 1.052 89 R CB -0.033 30.296 30.300 0.049 0.000 1.014 89 R HN 0.438 nan 8.270 nan 0.000 0.503 90 M N 1.164 120.882 119.600 0.196 0.000 2.200 90 M HA 0.172 4.631 4.480 -0.034 0.000 0.355 90 M C 0.034 176.568 176.300 0.389 0.000 1.283 90 M CA 0.393 55.873 55.300 0.300 0.000 1.124 90 M CB 1.248 34.041 32.600 0.322 0.000 1.625 90 M HN -0.052 nan 8.290 nan 0.000 0.463 91 M N 5.056 124.801 119.600 0.241 0.000 2.152 91 M HA 0.382 4.842 4.480 -0.034 0.000 0.354 91 M C -1.108 175.275 176.300 0.139 0.000 1.173 91 M CA -0.441 54.965 55.300 0.176 0.000 1.110 91 M CB 0.300 32.973 32.600 0.121 0.000 1.366 91 M HN 0.650 nan 8.290 nan 0.000 0.415 92 L N 2.295 123.601 121.223 0.138 0.000 2.473 92 L HA 0.140 4.459 4.340 -0.034 0.000 0.268 92 L C 1.523 178.425 176.870 0.054 0.000 1.215 92 L CA -0.189 54.725 54.840 0.122 0.000 0.823 92 L CB 1.015 43.182 42.059 0.181 0.000 1.099 92 L HN 0.777 nan 8.230 nan 0.000 0.483 93 S N -0.407 115.307 115.700 0.022 0.000 2.562 93 S HA 0.094 4.543 4.470 -0.034 0.000 0.221 93 S C 0.363 174.953 174.600 -0.016 0.000 0.975 93 S CA 0.080 58.274 58.200 -0.010 0.000 0.918 93 S CB -0.004 63.173 63.200 -0.038 0.000 0.772 93 S HN 0.601 nan 8.310 nan 0.000 0.531 94 K N 1.446 121.855 120.400 0.015 0.000 2.477 94 K HA 0.520 4.820 4.320 -0.034 0.000 0.255 94 K C -3.214 173.481 176.600 0.159 0.000 0.952 94 K CA -2.431 53.896 56.287 0.067 0.000 0.826 94 K CB 2.051 34.547 32.500 -0.007 0.000 1.331 94 K HN -0.023 nan 8.250 nan 0.000 0.437 95 P HA 0.162 nan 4.420 nan 0.000 0.274 95 P C -0.815 176.491 177.300 0.011 0.000 1.231 95 P CA -0.429 62.682 63.100 0.019 0.000 0.790 95 P CB 0.908 32.614 31.700 0.009 0.000 0.951 96 V N 3.373 123.193 119.914 -0.157 0.000 2.656 96 V HA 0.417 4.516 4.120 -0.034 0.000 0.307 96 V C 0.329 176.348 176.094 -0.125 0.000 1.051 96 V CA -0.658 61.535 62.300 -0.177 0.000 0.893 96 V CB 1.878 33.465 31.823 -0.393 0.000 0.999 96 V HN 0.375 nan 8.190 nan 0.000 0.426 97 I N 3.423 123.970 120.570 -0.038 0.000 2.339 97 I HA 0.625 4.774 4.170 -0.034 0.000 0.290 97 I C 0.582 176.734 176.117 0.059 0.000 0.994 97 I CA -0.594 60.703 61.300 -0.004 0.000 1.191 97 I CB 1.771 39.774 38.000 0.005 0.000 1.343 97 I HN 0.714 nan 8.210 nan 0.000 0.458 98 A N 5.449 128.302 122.820 0.056 0.000 2.404 98 A HA 0.660 4.960 4.320 -0.034 0.000 0.273 98 A C 0.268 177.877 177.584 0.042 0.000 1.144 98 A CA -0.322 51.772 52.037 0.095 0.000 0.806 98 A CB 0.269 19.240 19.000 -0.049 0.000 1.080 98 A HN 0.822 nan 8.150 nan 0.000 0.509 99 A N 3.351 126.259 122.820 0.146 0.000 2.322 99 A HA 0.554 4.853 4.320 -0.034 0.000 0.327 99 A C -0.410 177.227 177.584 0.089 0.000 1.394 99 A CA -0.373 51.721 52.037 0.095 0.000 0.921 99 A CB 0.177 19.249 19.000 0.119 0.000 1.153 99 A HN 0.867 nan 8.150 nan 0.000 0.523 100 V N 3.853 123.705 119.914 -0.103 0.000 2.318 100 V HA 0.399 4.498 4.120 -0.034 0.000 0.271 100 V C 0.468 176.478 176.094 -0.140 0.000 1.030 100 V CA -0.081 62.055 62.300 -0.273 0.000 0.844 100 V CB 0.624 32.128 31.823 -0.533 0.000 1.015 100 V HN 0.962 nan 8.190 nan 0.000 0.460 101 S N 3.449 119.135 115.700 -0.023 0.000 2.638 101 S HA 0.901 5.351 4.470 -0.034 0.000 0.298 101 S C 0.781 175.332 174.600 -0.083 0.000 1.111 101 S CA 0.046 58.216 58.200 -0.049 0.000 1.027 101 S CB 1.798 65.005 63.200 0.011 0.000 1.064 101 S HN 1.571 nan 8.310 nan 0.000 0.525 102 G N 1.110 109.818 108.800 -0.153 0.000 2.660 102 G HA2 -0.283 3.657 3.960 -0.034 0.000 0.321 102 G HA3 -0.283 3.657 3.960 -0.034 0.000 0.321 102 G C -0.630 174.019 174.900 -0.417 0.000 1.246 102 G CA 0.804 45.754 45.100 -0.249 0.000 1.000 102 G HN 0.934 nan 8.290 nan 0.000 0.550 103 Y N 1.166 121.409 120.300 -0.095 0.000 2.360 103 Y HA 0.610 5.140 4.550 -0.034 0.000 0.337 103 Y C 0.714 176.528 175.900 -0.142 0.000 1.039 103 Y CA -0.104 57.891 58.100 -0.175 0.000 1.109 103 Y CB 2.158 40.531 38.460 -0.145 0.000 1.201 103 Y HN 0.844 nan 8.280 nan 0.000 0.458 104 A N 3.618 126.338 122.820 -0.166 0.000 2.536 104 A HA 0.696 4.996 4.320 -0.034 0.000 0.329 104 A C -1.064 176.469 177.584 -0.085 0.000 1.321 104 A CA -0.551 51.448 52.037 -0.064 0.000 0.804 104 A CB -0.290 18.472 19.000 -0.396 0.000 1.126 104 A HN 0.662 nan 8.150 nan 0.000 0.480 105 V N -0.724 119.150 119.914 -0.067 0.000 3.007 105 V HA 0.949 5.048 4.120 -0.034 0.000 0.311 105 V C 0.532 176.602 176.094 -0.040 0.000 1.120 105 V CA -0.124 62.046 62.300 -0.217 0.000 0.980 105 V CB 0.508 31.885 31.823 -0.743 0.000 1.033 105 V HN 2.706 nan 8.190 nan 0.000 0.429 106 A N 2.871 125.706 122.820 0.026 0.000 5.479 106 A HA -0.147 4.153 4.320 -0.034 0.000 0.301 106 A C 1.809 179.445 177.584 0.086 0.000 1.961 106 A CA 2.043 54.142 52.037 0.103 0.000 0.716 106 A CB -2.164 16.913 19.000 0.128 0.000 1.266 106 A HN 2.756 nan 8.150 nan 0.000 0.372 107 G N -1.129 107.716 108.800 0.076 0.000 2.485 107 G HA2 0.102 4.042 3.960 -0.034 0.000 0.221 107 G HA3 0.102 4.042 3.960 -0.034 0.000 0.221 107 G C 1.722 176.676 174.900 0.090 0.000 1.115 107 G CA 2.057 47.197 45.100 0.067 0.000 0.751 107 G HN 2.050 nan 8.290 nan 0.000 0.567 108 G N 0.681 109.542 108.800 0.102 0.000 2.408 108 G HA2 -0.077 3.863 3.960 -0.034 0.000 0.217 108 G HA3 -0.077 3.863 3.960 -0.034 0.000 0.217 108 G C 1.696 176.769 174.900 0.288 0.000 1.150 108 G CA 0.950 46.169 45.100 0.198 0.000 0.776 108 G HN 0.443 nan 8.290 nan 0.000 0.542 109 L N 0.697 122.022 121.223 0.171 0.000 2.046 109 L HA 0.044 4.364 4.340 -0.034 0.000 0.208 109 L C 2.571 179.546 176.870 0.176 0.000 1.077 109 L CA 2.091 57.034 54.840 0.173 0.000 0.747 109 L CB -0.658 41.480 42.059 0.131 0.000 0.896 109 L HN 0.356 nan 8.230 nan 0.000 0.432 110 E N -0.263 120.025 120.200 0.146 0.000 2.058 110 E HA -0.260 4.069 4.350 -0.034 0.000 0.194 110 E C 2.275 178.990 176.600 0.193 0.000 0.997 110 E CA 1.768 58.248 56.400 0.133 0.000 0.801 110 E CB -0.387 29.364 29.700 0.086 0.000 0.746 110 E HN 0.536 nan 8.360 nan 0.000 0.450 111 L N 0.521 121.878 121.223 0.223 0.000 2.042 111 L HA -0.211 4.109 4.340 -0.034 0.000 0.210 111 L C 2.614 179.760 176.870 0.460 0.000 1.076 111 L CA 1.023 56.056 54.840 0.322 0.000 0.749 111 L CB -0.541 41.686 42.059 0.280 0.000 0.893 111 L HN 0.170 nan 8.230 nan 0.000 0.432 112 A N 0.079 123.126 122.820 0.378 0.000 1.933 112 A HA -0.146 4.154 4.320 -0.034 0.000 0.218 112 A C 2.211 179.882 177.584 0.145 0.000 1.175 112 A CA 1.345 53.483 52.037 0.170 0.000 0.628 112 A CB -0.576 18.417 19.000 -0.013 0.000 0.814 112 A HN 0.395 nan 8.150 nan 0.000 0.444 113 L N -2.747 118.571 121.223 0.157 0.000 2.156 113 L HA -0.122 4.198 4.340 -0.034 0.000 0.208 113 L C 2.437 179.380 176.870 0.122 0.000 1.095 113 L CA 1.145 56.039 54.840 0.090 0.000 0.770 113 L CB -0.467 41.632 42.059 0.066 0.000 0.914 113 L HN 0.773 nan 8.230 nan 0.000 0.439 114 W N 0.926 122.225 121.300 -0.001 0.000 2.402 114 W HA -0.063 4.579 4.660 -0.031 0.000 0.286 114 W C 1.357 177.855 176.519 -0.035 0.000 1.221 114 W CA -0.290 57.042 57.345 -0.021 0.000 1.257 114 W CB -0.152 29.290 29.460 -0.030 0.000 1.120 114 W HN -0.015 nan 8.180 nan 0.000 0.551 115 C N 2.590 121.838 119.300 -0.087 0.000 2.703 115 C HA -0.059 4.381 4.460 -0.034 0.000 0.411 115 C C 1.646 176.505 174.990 -0.218 0.000 1.290 115 C CA 0.307 59.156 59.018 -0.282 0.000 2.054 115 C CB 0.300 28.010 27.740 -0.049 0.000 2.732 115 C HN 0.351 nan 8.230 nan 0.000 0.650 116 D N 0.092 120.356 120.400 -0.226 0.000 2.194 116 D HA 0.117 4.736 4.640 -0.034 0.000 0.204 116 D C 0.107 176.360 176.300 -0.078 0.000 0.964 116 D CA 1.050 54.966 54.000 -0.140 0.000 0.846 116 D CB 0.090 40.816 40.800 -0.124 0.000 0.962 116 D HN 0.422 nan 8.370 nan 0.000 0.490 117 L N -0.476 120.707 121.223 -0.067 0.000 2.350 117 L HA 0.585 4.905 4.340 -0.034 0.000 0.260 117 L C -0.616 176.234 176.870 -0.033 0.000 1.015 117 L CA -1.023 53.791 54.840 -0.043 0.000 0.821 117 L CB 2.441 44.483 42.059 -0.028 0.000 1.370 117 L HN -0.330 nan 8.230 nan 0.000 0.416 118 R N 0.812 121.295 120.500 -0.029 0.000 2.451 118 R HA 0.586 4.906 4.340 -0.034 0.000 0.307 118 R C -1.440 174.867 176.300 0.012 0.000 0.965 118 R CA -0.521 55.574 56.100 -0.009 0.000 0.865 118 R CB 2.354 32.651 30.300 -0.006 0.000 1.174 118 R HN 0.245 nan 8.270 nan 0.000 0.455 119 V N 2.768 122.690 119.914 0.013 0.000 2.347 119 V HA 0.635 4.734 4.120 -0.034 0.000 0.280 119 V C -0.154 175.953 176.094 0.022 0.000 1.021 119 V CA -0.631 61.680 62.300 0.018 0.000 0.847 119 V CB 1.473 33.303 31.823 0.013 0.000 0.990 119 V HN 0.876 nan 8.190 nan 0.000 0.444 120 A N 4.249 127.097 122.820 0.046 0.000 2.342 120 A HA 0.713 5.012 4.320 -0.034 0.000 0.323 120 A C -0.147 177.439 177.584 0.004 0.000 1.125 120 A CA -0.689 51.370 52.037 0.036 0.000 0.785 120 A CB 0.745 19.852 19.000 0.177 0.000 1.221 120 A HN 0.805 nan 8.150 nan 0.000 0.463 121 E N 0.618 120.796 120.200 -0.037 0.000 2.390 121 E HA 0.053 4.383 4.350 -0.034 0.000 0.261 121 E C 0.548 177.127 176.600 -0.034 0.000 1.076 121 E CA -0.246 56.133 56.400 -0.035 0.000 0.905 121 E CB 0.749 30.419 29.700 -0.049 0.000 0.984 121 E HN 0.750 nan 8.360 nan 0.000 0.427 122 Q N 1.592 121.379 119.800 -0.023 0.000 2.197 122 Q HA -0.217 4.103 4.340 -0.034 0.000 0.207 122 Q C 0.376 176.358 176.000 -0.030 0.000 0.984 122 Q CA 1.828 57.622 55.803 -0.016 0.000 0.869 122 Q CB 0.172 28.903 28.738 -0.012 0.000 0.906 122 Q HN 0.434 nan 8.270 nan 0.000 0.426 123 D N -0.724 119.642 120.400 -0.057 0.000 2.402 123 D HA 0.253 4.873 4.640 -0.034 0.000 0.216 123 D C -0.573 175.634 176.300 -0.155 0.000 1.128 123 D CA 0.401 54.351 54.000 -0.083 0.000 0.833 123 D CB 0.114 40.869 40.800 -0.074 0.000 0.971 123 D HN 0.312 nan 8.370 nan 0.000 0.503 124 A N 0.455 123.174 122.820 -0.167 0.000 2.425 124 A HA 0.402 4.701 4.320 -0.034 0.000 0.242 124 A C 0.197 177.599 177.584 -0.304 0.000 1.077 124 A CA -0.009 51.853 52.037 -0.291 0.000 0.781 124 A CB 0.765 19.578 19.000 -0.312 0.000 1.020 124 A HN 0.005 nan 8.150 nan 0.000 0.494 125 V N 1.716 121.357 119.914 -0.456 0.000 2.588 125 V HA 0.500 4.599 4.120 -0.034 0.000 0.304 125 V C -0.994 174.861 176.094 -0.399 0.000 1.042 125 V CA -0.240 61.887 62.300 -0.288 0.000 0.877 125 V CB 1.371 33.060 31.823 -0.222 0.000 0.996 125 V HN 0.723 nan 8.190 nan 0.000 0.425 126 F N 2.011 121.914 119.950 -0.080 0.000 2.458 126 F HA 0.913 5.422 4.527 -0.031 0.000 0.330 126 F C 0.765 176.509 175.800 -0.094 0.000 1.082 126 F CA -0.310 57.629 58.000 -0.102 0.000 0.995 126 F CB 2.369 41.324 39.000 -0.075 0.000 1.170 126 F HN 0.670 nan 8.300 nan 0.000 0.478 127 G N 0.308 109.112 108.800 0.006 0.000 2.556 127 G HA2 0.418 4.357 3.960 -0.034 0.000 0.294 127 G HA3 0.418 4.357 3.960 -0.034 0.000 0.294 127 G C -1.935 173.023 174.900 0.097 0.000 1.516 127 G CA -0.764 44.373 45.100 0.061 0.000 0.824 127 G HN 0.417 nan 8.290 nan 0.000 0.535 128 V N 2.744 122.814 119.914 0.261 0.000 2.135 128 V HA 0.176 4.275 4.120 -0.034 0.000 0.287 128 V C 0.821 177.152 176.094 0.394 0.000 1.607 128 V CA -0.228 62.215 62.300 0.238 0.000 1.585 128 V CB -0.860 31.056 31.823 0.154 0.000 1.470 128 V HN 0.591 nan 8.190 nan 0.000 0.513 129 F N 1.088 121.114 119.950 0.128 0.000 2.604 129 F HA -0.053 4.453 4.527 -0.034 0.000 0.298 129 F C 2.419 178.361 175.800 0.237 0.000 1.131 129 F CA 0.370 58.458 58.000 0.148 0.000 1.457 129 F CB -1.119 37.974 39.000 0.155 0.000 1.095 129 F HN 0.582 nan 8.300 nan 0.000 0.574 130 C N -0.724 118.824 119.300 0.414 0.000 2.422 130 C HA -0.053 4.386 4.460 -0.034 0.000 0.286 130 C C 2.740 177.895 174.990 0.275 0.000 1.412 130 C CA 0.208 59.453 59.018 0.379 0.000 1.786 130 C CB -1.644 26.243 27.740 0.246 0.000 1.835 130 C HN 0.342 nan 8.230 nan 0.000 0.533 131 R N 2.337 122.949 120.500 0.187 0.000 2.091 131 R HA -0.163 4.156 4.340 -0.034 0.000 0.238 131 R C 2.486 178.788 176.300 0.004 0.000 1.136 131 R CA 2.154 58.307 56.100 0.088 0.000 0.959 131 R CB -0.876 29.461 30.300 0.062 0.000 0.856 131 R HN 0.670 nan 8.270 nan 0.000 0.437 132 R N -0.782 119.664 120.500 -0.090 0.000 2.096 132 R HA -0.183 4.136 4.340 -0.034 0.000 0.240 132 R C 1.550 177.601 176.300 -0.415 0.000 1.139 132 R CA 2.264 58.147 56.100 -0.362 0.000 0.952 132 R CB -0.658 29.245 30.300 -0.661 0.000 0.854 132 R HN 0.421 nan 8.270 nan 0.000 0.436 133 W N -0.364 120.945 121.300 0.014 0.000 3.047 133 W HA 0.322 4.961 4.660 -0.035 0.000 0.250 133 W C 1.265 177.809 176.519 0.041 0.000 1.314 133 W CA 0.400 57.759 57.345 0.022 0.000 1.540 133 W CB 0.203 29.680 29.460 0.027 0.000 1.127 133 W HN 0.464 nan 8.180 nan 0.000 0.679 134 G N 0.579 109.499 108.800 0.200 0.000 2.160 134 G HA2 -0.291 3.648 3.960 -0.034 0.000 0.251 134 G HA3 -0.291 3.648 3.960 -0.034 0.000 0.251 134 G C -0.150 174.856 174.900 0.177 0.000 1.008 134 G CA 0.134 45.323 45.100 0.149 0.000 0.724 134 G HN 0.070 nan 8.290 nan 0.000 0.514 135 V N 2.986 123.041 119.914 0.235 0.000 2.406 135 V HA 0.420 4.519 4.120 -0.034 0.000 0.272 135 V C -0.929 175.254 176.094 0.148 0.000 1.043 135 V CA -1.344 61.081 62.300 0.208 0.000 0.915 135 V CB 1.412 33.397 31.823 0.268 0.000 0.988 135 V HN 0.288 nan 8.190 nan 0.000 0.466 136 P HA 0.169 nan 4.420 nan 0.000 0.271 136 P C -0.519 176.822 177.300 0.069 0.000 1.218 136 P CA -0.360 62.782 63.100 0.070 0.000 0.780 136 P CB 0.932 32.656 31.700 0.041 0.000 0.901 137 L N 4.036 125.296 121.223 0.062 0.000 2.515 137 L HA 0.146 4.466 4.340 -0.034 0.000 0.281 137 L C 1.314 178.205 176.870 0.035 0.000 1.131 137 L CA 0.173 55.045 54.840 0.053 0.000 0.905 137 L CB -0.587 41.502 42.059 0.050 0.000 1.246 137 L HN 0.386 nan 8.230 nan 0.000 0.463 138 I N -1.680 118.906 120.570 0.027 0.000 3.658 138 I HA 0.342 4.491 4.170 -0.034 0.000 0.328 138 I C -0.513 175.606 176.117 0.003 0.000 1.567 138 I CA -0.175 61.131 61.300 0.010 0.000 1.078 138 I CB 0.385 38.381 38.000 -0.005 0.000 1.267 138 I HN 0.370 nan 8.210 nan 0.000 0.495 139 D N 1.472 121.878 120.400 0.011 0.000 2.740 139 D HA 0.394 5.014 4.640 -0.034 0.000 0.301 139 D C 1.275 177.586 176.300 0.019 0.000 1.408 139 D CA 0.580 54.580 54.000 -0.001 0.000 0.808 139 D CB 1.142 41.934 40.800 -0.013 0.000 1.128 139 D HN 0.503 nan 8.370 nan 0.000 0.465 140 G N 0.105 108.922 108.800 0.029 0.000 2.176 140 G HA2 -0.295 3.645 3.960 -0.034 0.000 0.253 140 G HA3 -0.295 3.645 3.960 -0.034 0.000 0.253 140 G C 1.334 176.256 174.900 0.036 0.000 0.979 140 G CA 0.083 45.208 45.100 0.042 0.000 0.641 140 G HN 0.484 nan 8.290 nan 0.000 0.530 141 G N 0.389 109.211 108.800 0.036 0.000 2.422 141 G HA2 0.029 3.969 3.960 -0.034 0.000 0.218 141 G HA3 0.029 3.969 3.960 -0.034 0.000 0.218 141 G C 1.888 176.791 174.900 0.004 0.000 1.146 141 G CA 2.440 47.558 45.100 0.029 0.000 0.769 141 G HN 1.517 nan 8.290 nan 0.000 0.547 142 T N -1.528 113.030 114.554 0.006 0.000 3.055 142 T HA 0.074 4.403 4.350 -0.034 0.000 0.265 142 T C 2.164 176.854 174.700 -0.017 0.000 1.111 142 T CA 1.145 63.242 62.100 -0.005 0.000 1.118 142 T CB 0.089 68.963 68.868 0.010 0.000 0.909 142 T HN 0.025 nan 8.240 nan 0.000 0.501 143 V N 1.189 121.092 119.914 -0.018 0.000 2.426 143 V HA 0.126 4.225 4.120 -0.034 0.000 0.242 143 V C 2.868 178.903 176.094 -0.099 0.000 1.036 143 V CA 1.230 63.507 62.300 -0.039 0.000 1.044 143 V CB -0.394 31.422 31.823 -0.011 0.000 0.688 143 V HN 0.389 nan 8.190 nan 0.000 0.462 144 R N -0.674 119.778 120.500 -0.080 0.000 2.156 144 R HA 0.122 4.441 4.340 -0.034 0.000 0.207 144 R C 2.110 178.323 176.300 -0.145 0.000 1.040 144 R CA 0.451 56.476 56.100 -0.125 0.000 1.013 144 R CB -0.296 29.977 30.300 -0.046 0.000 0.931 144 R HN 0.313 nan 8.270 nan 0.000 0.465 145 L N 2.096 123.260 121.223 -0.098 0.000 2.017 145 L HA -0.038 4.282 4.340 -0.034 0.000 0.208 145 L C -1.076 175.715 176.870 -0.132 0.000 1.073 145 L CA 1.921 56.700 54.840 -0.101 0.000 0.745 145 L CB -0.746 41.271 42.059 -0.070 0.000 0.894 145 L HN -0.014 nan 8.230 nan 0.000 0.432 146 P HA -0.129 nan 4.420 nan 0.000 0.218 146 P C 1.381 178.556 177.300 -0.208 0.000 1.149 146 P CA 1.517 64.545 63.100 -0.120 0.000 0.817 146 P CB -0.062 31.623 31.700 -0.024 0.000 0.785 147 R N -1.155 119.111 120.500 -0.390 0.000 2.075 147 R HA -0.045 4.274 4.340 -0.034 0.000 0.232 147 R C 2.044 178.104 176.300 -0.401 0.000 1.126 147 R CA 0.951 56.586 56.100 -0.775 0.000 0.963 147 R CB -1.069 28.491 30.300 -1.233 0.000 0.858 147 R HN 0.149 nan 8.270 nan 0.000 0.435 148 L N 0.475 121.555 121.223 -0.237 0.000 2.027 148 L HA -0.083 4.237 4.340 -0.034 0.000 0.206 148 L C 2.036 178.866 176.870 -0.066 0.000 1.074 148 L CA 1.720 56.493 54.840 -0.112 0.000 0.745 148 L CB -0.124 41.868 42.059 -0.112 0.000 0.898 148 L HN 0.298 nan 8.230 nan 0.000 0.433 149 I N -4.772 115.750 120.570 -0.080 0.000 4.310 149 I HA 0.610 4.759 4.170 -0.034 0.000 0.328 149 I C 0.552 176.650 176.117 -0.032 0.000 1.406 149 I CA -0.006 61.260 61.300 -0.057 0.000 1.174 149 I CB 0.326 38.274 38.000 -0.085 0.000 1.279 149 I HN 0.142 nan 8.210 nan 0.000 0.471 150 G N 1.662 110.446 108.800 -0.026 0.000 2.663 150 G HA2 -0.272 3.667 3.960 -0.034 0.000 0.686 150 G HA3 -0.272 3.667 3.960 -0.034 0.000 0.686 150 G C -0.112 174.803 174.900 0.024 0.000 1.246 150 G CA 0.271 45.383 45.100 0.021 0.000 0.795 150 G HN 0.566 nan 8.290 nan 0.000 0.627 151 H N 0.418 119.473 119.070 -0.025 0.000 2.363 151 H HA 0.101 4.635 4.556 -0.035 0.000 0.301 151 H C 2.870 178.188 175.328 -0.016 0.000 1.074 151 H CA 2.736 58.768 56.048 -0.026 0.000 1.354 151 H CB 0.064 29.817 29.762 -0.014 0.000 1.397 151 H HN 0.662 nan 8.280 nan 0.000 0.516 152 S N -0.045 115.699 115.700 0.073 0.000 2.359 152 S HA -0.216 4.234 4.470 -0.034 0.000 0.222 152 S C 2.181 176.753 174.600 -0.047 0.000 1.038 152 S CA 1.820 60.033 58.200 0.021 0.000 1.051 152 S CB -0.132 63.093 63.200 0.042 0.000 0.944 152 S HN 0.509 nan 8.310 nan 0.000 0.433 153 R N 0.462 120.937 120.500 -0.042 0.000 2.115 153 R HA 0.112 4.431 4.340 -0.034 0.000 0.226 153 R C 2.635 178.888 176.300 -0.078 0.000 1.100 153 R CA 1.024 57.095 56.100 -0.049 0.000 0.980 153 R CB -0.499 29.778 30.300 -0.040 0.000 0.875 153 R HN 0.483 nan 8.270 nan 0.000 0.445 154 A N 1.097 123.847 122.820 -0.116 0.000 1.883 154 A HA -0.221 4.078 4.320 -0.034 0.000 0.217 154 A C 2.106 179.592 177.584 -0.164 0.000 1.186 154 A CA 1.508 53.460 52.037 -0.142 0.000 0.624 154 A CB -0.366 18.530 19.000 -0.174 0.000 0.822 154 A HN 0.201 nan 8.150 nan 0.000 0.444 155 M N 0.166 119.615 119.600 -0.252 0.000 2.175 155 M HA -0.088 4.371 4.480 -0.034 0.000 0.264 155 M C 1.581 177.824 176.300 -0.096 0.000 1.063 155 M CA 2.180 57.345 55.300 -0.224 0.000 1.119 155 M CB -0.580 31.839 32.600 -0.302 0.000 1.377 155 M HN 0.487 nan 8.290 nan 0.000 0.415 156 D N -0.121 120.236 120.400 -0.071 0.000 2.103 156 D HA -0.234 4.386 4.640 -0.034 0.000 0.190 156 D C 1.894 178.187 176.300 -0.012 0.000 0.997 156 D CA 2.211 56.194 54.000 -0.029 0.000 0.833 156 D CB -0.274 40.514 40.800 -0.020 0.000 0.961 156 D HN 0.463 nan 8.370 nan 0.000 0.447 157 M N -0.377 119.216 119.600 -0.013 0.000 2.082 157 M HA -0.170 4.289 4.480 -0.034 0.000 0.258 157 M C 2.522 178.839 176.300 0.030 0.000 1.069 157 M CA 1.286 56.598 55.300 0.020 0.000 1.102 157 M CB -0.328 32.279 32.600 0.011 0.000 1.336 157 M HN 0.134 nan 8.290 nan 0.000 0.404 158 I N 0.087 120.655 120.570 -0.003 0.000 2.163 158 I HA -0.302 3.848 4.170 -0.034 0.000 0.240 158 I C 2.287 178.413 176.117 0.016 0.000 1.081 158 I CA 1.267 62.571 61.300 0.007 0.000 1.353 158 I CB -0.371 37.614 38.000 -0.026 0.000 1.054 158 I HN 0.263 nan 8.210 nan 0.000 0.407 159 L N 0.127 121.349 121.223 -0.001 0.000 2.017 159 L HA -0.197 4.123 4.340 -0.034 0.000 0.208 159 L C 2.793 179.669 176.870 0.010 0.000 1.073 159 L CA 2.104 56.946 54.840 0.003 0.000 0.745 159 L CB -1.055 41.001 42.059 -0.005 0.000 0.894 159 L HN 0.431 nan 8.230 nan 0.000 0.432 160 T N -3.780 110.782 114.554 0.014 0.000 3.014 160 T HA 0.097 4.427 4.350 -0.034 0.000 0.263 160 T C 1.602 176.315 174.700 0.020 0.000 1.078 160 T CA 0.606 62.712 62.100 0.011 0.000 1.135 160 T CB 0.039 68.915 68.868 0.014 0.000 0.895 160 T HN 0.485 nan 8.240 nan 0.000 0.480 161 G N 2.790 111.627 108.800 0.062 0.000 2.155 161 G HA2 -0.352 3.587 3.960 -0.034 0.000 0.257 161 G HA3 -0.352 3.587 3.960 -0.034 0.000 0.257 161 G C 0.219 175.219 174.900 0.167 0.000 0.983 161 G CA 0.333 45.506 45.100 0.121 0.000 0.676 161 G HN 1.080 nan 8.290 nan 0.000 0.528 162 R N -0.049 120.526 120.500 0.125 0.000 2.694 162 R HA 0.655 4.975 4.340 -0.034 0.000 0.268 162 R C 0.627 177.102 176.300 0.291 0.000 1.061 162 R CA -0.020 56.156 56.100 0.127 0.000 1.133 162 R CB 0.612 30.957 30.300 0.076 0.000 1.020 162 R HN 0.905 nan 8.270 nan 0.000 0.475 163 A N 2.347 125.361 122.820 0.322 0.000 2.477 163 A HA 0.310 4.610 4.320 -0.034 0.000 0.246 163 A C -0.224 177.509 177.584 0.250 0.000 1.078 163 A CA -0.544 51.750 52.037 0.428 0.000 0.770 163 A CB 0.549 19.785 19.000 0.394 0.000 1.011 163 A HN 0.496 nan 8.150 nan 0.000 0.494 164 V N 4.922 124.980 119.914 0.241 0.000 2.350 164 V HA 0.192 4.292 4.120 -0.034 0.000 0.285 164 V C 0.196 176.411 176.094 0.202 0.000 1.014 164 V CA -0.465 61.945 62.300 0.183 0.000 0.831 164 V CB 0.936 32.847 31.823 0.146 0.000 1.000 164 V HN 1.044 nan 8.190 nan 0.000 0.433 165 Q N 2.464 122.345 119.800 0.135 0.000 2.368 165 Q HA 0.429 4.749 4.340 -0.034 0.000 0.237 165 Q C 1.538 177.617 176.000 0.133 0.000 0.987 165 Q CA 0.121 55.988 55.803 0.106 0.000 0.896 165 Q CB 1.175 29.948 28.738 0.060 0.000 1.241 165 Q HN 0.821 nan 8.270 nan 0.000 0.485 166 A N 2.052 124.943 122.820 0.119 0.000 1.948 166 A HA -0.288 4.011 4.320 -0.034 0.000 0.220 166 A C 1.568 179.197 177.584 0.075 0.000 1.177 166 A CA 2.290 54.411 52.037 0.140 0.000 0.636 166 A CB -0.663 18.387 19.000 0.082 0.000 0.815 166 A HN 0.949 nan 8.150 nan 0.000 0.449 167 D N -0.276 120.152 120.400 0.046 0.000 2.097 167 D HA -0.230 4.390 4.640 -0.034 0.000 0.197 167 D C 1.771 178.081 176.300 0.017 0.000 0.984 167 D CA 1.560 55.575 54.000 0.025 0.000 0.826 167 D CB -0.922 39.889 40.800 0.019 0.000 0.973 167 D HN 0.652 nan 8.370 nan 0.000 0.460 168 E N 0.643 120.857 120.200 0.024 0.000 2.110 168 E HA -0.158 4.172 4.350 -0.034 0.000 0.193 168 E C 2.100 178.690 176.600 -0.016 0.000 0.988 168 E CA 1.098 57.504 56.400 0.010 0.000 0.804 168 E CB -0.190 29.524 29.700 0.023 0.000 0.745 168 E HN 0.319 nan 8.360 nan 0.000 0.458 169 A N 1.097 123.909 122.820 -0.014 0.000 1.908 169 A HA -0.189 4.111 4.320 -0.034 0.000 0.218 169 A C 2.137 179.649 177.584 -0.120 0.000 1.181 169 A CA 1.396 53.363 52.037 -0.117 0.000 0.627 169 A CB -0.691 18.229 19.000 -0.134 0.000 0.818 169 A HN 0.388 nan 8.150 nan 0.000 0.445 170 L N -0.247 120.944 121.223 -0.054 0.000 2.017 170 L HA -0.058 4.262 4.340 -0.034 0.000 0.208 170 L C 2.700 179.546 176.870 -0.040 0.000 1.073 170 L CA 2.249 57.063 54.840 -0.043 0.000 0.745 170 L CB -0.794 41.257 42.059 -0.013 0.000 0.894 170 L HN 0.342 nan 8.230 nan 0.000 0.432 171 A N 0.032 122.835 122.820 -0.029 0.000 1.940 171 A HA -0.175 4.125 4.320 -0.034 0.000 0.219 171 A C 2.135 179.701 177.584 -0.030 0.000 1.176 171 A CA 2.001 54.025 52.037 -0.022 0.000 0.631 171 A CB -1.063 17.929 19.000 -0.013 0.000 0.814 171 A HN 0.691 nan 8.150 nan 0.000 0.446 172 I N -5.229 115.312 120.570 -0.048 0.000 3.883 172 I HA 0.467 4.617 4.170 -0.034 0.000 0.326 172 I C 1.176 177.252 176.117 -0.068 0.000 1.283 172 I CA 0.794 62.062 61.300 -0.053 0.000 1.161 172 I CB 0.013 37.979 38.000 -0.058 0.000 1.012 172 I HN 0.378 nan 8.210 nan 0.000 0.421 173 G N 1.910 110.663 108.800 -0.079 0.000 2.175 173 G HA2 -0.314 3.626 3.960 -0.034 0.000 0.244 173 G HA3 -0.314 3.626 3.960 -0.034 0.000 0.244 173 G C 0.605 175.426 174.900 -0.132 0.000 0.982 173 G CA 0.422 45.474 45.100 -0.081 0.000 0.641 173 G HN 0.401 nan 8.290 nan 0.000 0.527 174 L N 1.245 122.346 121.223 -0.204 0.000 2.027 174 L HA 0.648 4.968 4.340 -0.034 0.000 0.206 174 L C 1.855 178.478 176.870 -0.411 0.000 1.074 174 L CA 2.659 57.289 54.840 -0.350 0.000 0.745 174 L CB -0.620 41.144 42.059 -0.492 0.000 0.898 174 L HN 0.960 nan 8.230 nan 0.000 0.433 175 A N -0.745 121.876 122.820 -0.332 0.000 2.301 175 A HA 0.402 4.701 4.320 -0.034 0.000 0.312 175 A C 0.539 178.068 177.584 -0.091 0.000 1.182 175 A CA -0.218 51.713 52.037 -0.177 0.000 0.826 175 A CB 0.287 19.257 19.000 -0.050 0.000 1.134 175 A HN 0.493 nan 8.150 nan 0.000 0.501 176 N N 0.446 119.113 118.700 -0.054 0.000 2.368 176 N HA 0.057 4.776 4.740 -0.034 0.000 0.176 176 N C 0.169 175.669 175.510 -0.017 0.000 1.021 176 N CA 0.681 53.709 53.050 -0.035 0.000 0.888 176 N CB 0.200 38.669 38.487 -0.029 0.000 0.995 176 N HN 0.488 nan 8.380 nan 0.000 0.437 177 R N 0.450 120.947 120.500 -0.006 0.000 2.744 177 R HA 0.519 4.839 4.340 -0.034 0.000 0.279 177 R C -1.354 174.954 176.300 0.014 0.000 0.977 177 R CA -0.704 55.397 56.100 0.003 0.000 0.906 177 R CB 2.008 32.311 30.300 0.004 0.000 1.197 177 R HN -0.199 nan 8.270 nan 0.000 0.463 178 V N 2.581 122.503 119.914 0.012 0.000 2.540 178 V HA 0.546 4.645 4.120 -0.034 0.000 0.302 178 V C 0.003 176.102 176.094 0.009 0.000 1.035 178 V CA -0.773 61.537 62.300 0.017 0.000 0.873 178 V CB 1.948 33.783 31.823 0.020 0.000 0.992 178 V HN 0.619 nan 8.190 nan 0.000 0.428 179 V N 3.155 123.073 119.914 0.006 0.000 3.126 179 V HA 0.793 4.893 4.120 -0.034 0.000 0.314 179 V C -2.868 173.225 176.094 -0.002 0.000 1.138 179 V CA -3.032 59.269 62.300 0.003 0.000 1.034 179 V CB 2.048 33.873 31.823 0.003 0.000 1.075 179 V HN 0.625 nan 8.190 nan 0.000 0.442 180 P HA 0.121 nan 4.420 nan 0.000 0.267 180 P C -0.437 176.858 177.300 -0.009 0.000 1.200 180 P CA 0.102 63.199 63.100 -0.005 0.000 0.772 180 P CB 0.109 31.808 31.700 -0.003 0.000 0.855 181 N N 1.521 120.213 118.700 -0.013 0.000 2.232 181 N HA 0.016 4.736 4.740 -0.034 0.000 0.251 181 N C 1.702 177.206 175.510 -0.010 0.000 1.242 181 N CA 1.897 54.937 53.050 -0.017 0.000 0.837 181 N CB -0.379 38.096 38.487 -0.020 0.000 1.079 181 N HN 0.779 nan 8.380 nan 0.000 0.461 182 G N 1.331 110.125 108.800 -0.009 0.000 2.234 182 G HA2 -0.346 3.594 3.960 -0.034 0.000 0.260 182 G HA3 -0.346 3.594 3.960 -0.034 0.000 0.260 182 G C 0.647 175.549 174.900 0.002 0.000 0.987 182 G CA 0.473 45.572 45.100 -0.002 0.000 0.625 182 G HN 0.611 nan 8.290 nan 0.000 0.532 183 Q N -0.375 119.426 119.800 0.001 0.000 2.247 183 Q HA 0.606 4.925 4.340 -0.034 0.000 0.211 183 Q C 2.658 178.663 176.000 0.008 0.000 0.861 183 Q CA 0.624 56.430 55.803 0.005 0.000 0.949 183 Q CB 0.397 29.137 28.738 0.003 0.000 1.115 183 Q HN 0.648 nan 8.270 nan 0.000 0.507 184 A N 1.531 124.357 122.820 0.009 0.000 1.883 184 A HA -0.264 4.036 4.320 -0.034 0.000 0.217 184 A C 1.989 179.589 177.584 0.028 0.000 1.186 184 A CA 1.796 53.843 52.037 0.015 0.000 0.624 184 A CB -0.407 18.601 19.000 0.012 0.000 0.822 184 A HN 0.299 nan 8.150 nan 0.000 0.444 185 R N -0.272 120.248 120.500 0.034 0.000 2.080 185 R HA -0.261 4.059 4.340 -0.034 0.000 0.236 185 R C 2.475 178.790 176.300 0.026 0.000 1.137 185 R CA 2.206 58.329 56.100 0.038 0.000 0.943 185 R CB -0.459 29.861 30.300 0.034 0.000 0.846 185 R HN 0.722 nan 8.270 nan 0.000 0.431 186 Q N -0.162 119.649 119.800 0.018 0.000 2.061 186 Q HA -0.187 4.132 4.340 -0.034 0.000 0.204 186 Q C 1.957 177.965 176.000 0.013 0.000 0.984 186 Q CA 2.085 57.896 55.803 0.014 0.000 0.846 186 Q CB -0.299 28.445 28.738 0.010 0.000 0.902 186 Q HN 0.473 nan 8.270 nan 0.000 0.421 187 A N 0.727 123.555 122.820 0.013 0.000 1.902 187 A HA -0.083 4.217 4.320 -0.034 0.000 0.217 187 A C 2.317 179.909 177.584 0.014 0.000 1.181 187 A CA 1.739 53.783 52.037 0.012 0.000 0.623 187 A CB -1.062 17.944 19.000 0.010 0.000 0.818 187 A HN 0.612 nan 8.150 nan 0.000 0.443 188 A N -0.336 122.495 122.820 0.019 0.000 1.930 188 A HA -0.123 4.177 4.320 -0.034 0.000 0.217 188 A C 1.910 179.505 177.584 0.020 0.000 1.175 188 A CA 1.541 53.591 52.037 0.022 0.000 0.627 188 A CB -0.447 18.574 19.000 0.034 0.000 0.815 188 A HN 0.622 nan 8.150 nan 0.000 0.443 189 E N -0.683 119.529 120.200 0.019 0.000 2.152 189 E HA -0.170 4.160 4.350 -0.034 0.000 0.192 189 E C 1.968 178.577 176.600 0.015 0.000 0.983 189 E CA 1.026 57.436 56.400 0.016 0.000 0.818 189 E CB -0.046 29.662 29.700 0.014 0.000 0.758 189 E HN 0.810 nan 8.360 nan 0.000 0.467 190 E N 0.796 121.004 120.200 0.013 0.000 2.017 190 E HA -0.216 4.114 4.350 -0.034 0.000 0.193 190 E C 2.092 178.699 176.600 0.012 0.000 0.997 190 E CA 0.794 57.202 56.400 0.012 0.000 0.804 190 E CB -0.034 29.672 29.700 0.010 0.000 0.757 190 E HN 0.095 nan 8.360 nan 0.000 0.448 191 L N 0.977 122.207 121.223 0.012 0.000 2.013 191 L HA -0.177 4.143 4.340 -0.034 0.000 0.212 191 L C 2.262 179.140 176.870 0.014 0.000 1.073 191 L CA 2.404 57.251 54.840 0.011 0.000 0.753 191 L CB -0.950 41.114 42.059 0.009 0.000 0.890 191 L HN 0.235 nan 8.230 nan 0.000 0.432 192 A N -0.441 122.388 122.820 0.017 0.000 1.892 192 A HA -0.222 4.078 4.320 -0.034 0.000 0.218 192 A C 2.478 180.079 177.584 0.028 0.000 1.188 192 A CA 2.425 54.476 52.037 0.023 0.000 0.631 192 A CB -1.344 17.669 19.000 0.022 0.000 0.822 192 A HN 0.643 nan 8.150 nan 0.000 0.447 193 A N -0.893 121.941 122.820 0.023 0.000 1.858 193 A HA -0.241 4.059 4.320 -0.034 0.000 0.216 193 A C 2.109 179.705 177.584 0.019 0.000 1.190 193 A CA 1.839 53.889 52.037 0.022 0.000 0.617 193 A CB -0.726 18.285 19.000 0.018 0.000 0.827 193 A HN 0.648 nan 8.150 nan 0.000 0.443 194 Q N -0.323 119.487 119.800 0.015 0.000 2.077 194 Q HA -0.179 4.141 4.340 -0.034 0.000 0.206 194 Q C 2.085 178.094 176.000 0.014 0.000 0.989 194 Q CA 1.816 57.626 55.803 0.012 0.000 0.853 194 Q CB -0.431 28.313 28.738 0.009 0.000 0.907 194 Q HN 0.693 nan 8.270 nan 0.000 0.418 195 L N -0.192 121.041 121.223 0.017 0.000 2.093 195 L HA -0.146 4.173 4.340 -0.034 0.000 0.208 195 L C 2.455 179.339 176.870 0.024 0.000 1.085 195 L CA 0.851 55.703 54.840 0.019 0.000 0.755 195 L CB -0.631 41.441 42.059 0.022 0.000 0.904 195 L HN 0.240 nan 8.230 nan 0.000 0.435 196 A N 0.022 122.861 122.820 0.031 0.000 2.019 196 A HA -0.074 4.225 4.320 -0.034 0.000 0.219 196 A C 2.410 180.008 177.584 0.023 0.000 1.164 196 A CA 1.507 53.565 52.037 0.035 0.000 0.644 196 A CB -0.458 18.569 19.000 0.045 0.000 0.805 196 A HN 0.402 nan 8.150 nan 0.000 0.449 197 A N -0.776 122.054 122.820 0.018 0.000 2.123 197 A HA 0.390 4.689 4.320 -0.034 0.000 0.214 197 A C 0.992 178.581 177.584 0.008 0.000 1.152 197 A CA 0.007 52.051 52.037 0.012 0.000 0.728 197 A CB -0.318 18.688 19.000 0.010 0.000 0.814 197 A HN 0.441 nan 8.150 nan 0.000 0.464 198 L N 0.173 121.401 121.223 0.008 0.000 2.453 198 L HA 0.261 4.581 4.340 -0.034 0.000 0.261 198 L C -2.276 174.595 176.870 0.002 0.000 1.179 198 L CA -2.106 52.736 54.840 0.004 0.000 0.813 198 L CB 0.102 42.163 42.059 0.004 0.000 1.110 198 L HN -0.019 nan 8.230 nan 0.000 0.466 199 P HA 0.001 nan 4.420 nan 0.000 0.266 199 P C -0.223 177.073 177.300 -0.006 0.000 1.215 199 P CA -0.040 63.057 63.100 -0.005 0.000 0.763 199 P CB 0.548 32.243 31.700 -0.009 0.000 0.806 200 Q N 2.208 122.004 119.800 -0.007 0.000 2.137 200 Q HA -0.151 4.168 4.340 -0.034 0.000 0.198 200 Q C 1.760 177.752 176.000 -0.013 0.000 0.960 200 Q CA 1.333 57.133 55.803 -0.006 0.000 0.847 200 Q CB -0.205 28.529 28.738 -0.006 0.000 0.915 200 Q HN 0.458 nan 8.270 nan 0.000 0.448 201 Q N 0.521 120.311 119.800 -0.018 0.000 2.030 201 Q HA -0.138 4.182 4.340 -0.034 0.000 0.204 201 Q C 2.210 178.195 176.000 -0.025 0.000 0.986 201 Q CA 1.769 57.557 55.803 -0.024 0.000 0.843 201 Q CB -0.915 27.807 28.738 -0.027 0.000 0.904 201 Q HN 0.428 nan 8.270 nan 0.000 0.420 202 C N -0.434 118.851 119.300 -0.024 0.000 2.432 202 C HA -0.073 4.366 4.460 -0.034 0.000 0.277 202 C C 2.650 177.628 174.990 -0.020 0.000 1.249 202 C CA 0.955 59.958 59.018 -0.026 0.000 1.725 202 C CB -1.360 26.366 27.740 -0.023 0.000 2.028 202 C HN 0.725 nan 8.230 nan 0.000 0.477 203 L N 0.882 122.097 121.223 -0.014 0.000 1.990 203 L HA -0.225 4.095 4.340 -0.034 0.000 0.213 203 L C 2.961 179.825 176.870 -0.010 0.000 1.072 203 L CA 2.114 56.948 54.840 -0.009 0.000 0.755 203 L CB -0.555 41.502 42.059 -0.002 0.000 0.889 203 L HN 0.365 nan 8.230 nan 0.000 0.432 204 R N -1.047 119.446 120.500 -0.012 0.000 2.092 204 R HA -0.112 4.207 4.340 -0.034 0.000 0.231 204 R C 2.359 178.650 176.300 -0.015 0.000 1.119 204 R CA 1.540 57.633 56.100 -0.012 0.000 0.970 204 R CB -0.341 29.949 30.300 -0.017 0.000 0.864 204 R HN 0.381 nan 8.270 nan 0.000 0.440 205 S N 0.693 116.381 115.700 -0.021 0.000 2.357 205 S HA -0.106 4.344 4.470 -0.034 0.000 0.221 205 S C 1.266 175.853 174.600 -0.022 0.000 1.031 205 S CA 1.220 59.405 58.200 -0.025 0.000 0.982 205 S CB -0.187 62.991 63.200 -0.037 0.000 0.853 205 S HN 0.264 nan 8.310 nan 0.000 0.458 206 D N 1.223 121.610 120.400 -0.022 0.000 2.106 206 D HA -0.149 4.470 4.640 -0.034 0.000 0.191 206 D C 2.026 178.317 176.300 -0.015 0.000 0.997 206 D CA 1.087 55.075 54.000 -0.020 0.000 0.834 206 D CB -0.373 40.416 40.800 -0.019 0.000 0.956 206 D HN 0.324 nan 8.370 nan 0.000 0.448 207 R N 0.505 120.999 120.500 -0.010 0.000 2.094 207 R HA -0.149 4.170 4.340 -0.034 0.000 0.239 207 R C 2.454 178.757 176.300 0.004 0.000 1.137 207 R CA 1.267 57.365 56.100 -0.003 0.000 0.943 207 R CB -0.521 29.775 30.300 -0.006 0.000 0.850 207 R HN 0.180 nan 8.270 nan 0.000 0.433 208 L N 0.263 121.487 121.223 0.002 0.000 2.141 208 L HA -0.121 4.198 4.340 -0.034 0.000 0.209 208 L C 2.762 179.638 176.870 0.011 0.000 1.094 208 L CA 1.402 56.248 54.840 0.011 0.000 0.763 208 L CB -0.389 41.675 42.059 0.009 0.000 0.908 208 L HN 0.319 nan 8.230 nan 0.000 0.437 209 S N -0.253 115.444 115.700 -0.006 0.000 2.368 209 S HA -0.151 4.298 4.470 -0.034 0.000 0.224 209 S C 2.171 176.747 174.600 -0.040 0.000 1.029 209 S CA 1.137 59.326 58.200 -0.019 0.000 0.988 209 S CB -0.085 63.100 63.200 -0.025 0.000 0.838 209 S HN 0.421 nan 8.310 nan 0.000 0.462 210 A N 1.159 123.958 122.820 -0.035 0.000 1.933 210 A HA 0.053 4.352 4.320 -0.034 0.000 0.218 210 A C 2.203 179.781 177.584 -0.009 0.000 1.175 210 A CA 1.343 53.345 52.037 -0.058 0.000 0.628 210 A CB -0.670 18.321 19.000 -0.014 0.000 0.814 210 A HN 0.576 nan 8.150 nan 0.000 0.444 211 L N -1.370 119.899 121.223 0.076 0.000 2.023 211 L HA -0.182 4.137 4.340 -0.034 0.000 0.205 211 L C 2.826 179.816 176.870 0.201 0.000 1.073 211 L CA 1.480 56.438 54.840 0.197 0.000 0.745 211 L CB -0.413 41.722 42.059 0.127 0.000 0.900 211 L HN 0.422 nan 8.230 nan 0.000 0.435 212 Q N -0.477 119.377 119.800 0.090 0.000 2.297 212 Q HA -0.214 4.105 4.340 -0.034 0.000 0.204 212 Q C 2.034 178.060 176.000 0.043 0.000 0.962 212 Q CA 0.973 56.826 55.803 0.083 0.000 0.879 212 Q CB 0.068 28.838 28.738 0.054 0.000 0.947 212 Q HN 0.523 nan 8.270 nan 0.000 0.462 213 Q N -0.470 119.293 119.800 -0.062 0.000 2.291 213 Q HA -0.190 4.130 4.340 -0.034 0.000 0.206 213 Q C 0.994 176.901 176.000 -0.155 0.000 0.976 213 Q CA 1.365 57.077 55.803 -0.151 0.000 0.875 213 Q CB -0.886 27.695 28.738 -0.262 0.000 0.927 213 Q HN 0.436 nan 8.270 nan 0.000 0.450 214 W N 1.000 122.309 121.300 0.015 0.000 2.350 214 W HA 0.019 4.682 4.660 0.005 0.000 0.289 214 W C 1.951 178.481 176.519 0.019 0.000 1.215 214 W CA 0.888 58.243 57.345 0.017 0.000 1.236 214 W CB -0.205 29.267 29.460 0.020 0.000 1.130 214 W HN 0.390 nan 8.180 nan 0.000 0.541 215 G N -0.440 108.492 108.800 0.220 0.000 3.233 215 G HA2 0.318 4.258 3.960 -0.034 0.000 0.227 215 G HA3 0.318 4.258 3.960 -0.034 0.000 0.227 215 G C -0.199 174.752 174.900 0.085 0.000 1.175 215 G CA -0.170 45.016 45.100 0.142 0.000 0.781 215 G HN 0.013 nan 8.290 nan 0.000 0.542 216 L N 0.564 121.822 121.223 0.059 0.000 2.445 216 L HA 0.407 4.726 4.340 -0.034 0.000 0.262 216 L C -2.265 174.608 176.870 0.005 0.000 0.974 216 L CA -2.144 52.711 54.840 0.024 0.000 0.822 216 L CB 2.856 44.920 42.059 0.008 0.000 1.339 216 L HN -0.142 nan 8.230 nan 0.000 0.409 217 P HA 0.037 nan 4.420 nan 0.000 0.272 217 P C 0.314 177.601 177.300 -0.022 0.000 1.230 217 P CA -0.227 62.869 63.100 -0.006 0.000 0.788 217 P CB 1.058 32.758 31.700 0.001 0.000 0.949 218 E N 0.774 120.956 120.200 -0.029 0.000 2.070 218 E HA -0.240 4.090 4.350 -0.034 0.000 0.197 218 E C 1.887 178.468 176.600 -0.033 0.000 1.004 218 E CA 1.880 58.256 56.400 -0.040 0.000 0.805 218 E CB -0.223 29.455 29.700 -0.036 0.000 0.744 218 E HN 0.421 nan 8.360 nan 0.000 0.451 219 S N -0.633 115.052 115.700 -0.024 0.000 2.356 219 S HA -0.150 4.299 4.470 -0.034 0.000 0.223 219 S C 1.979 176.569 174.600 -0.018 0.000 1.032 219 S CA 1.355 59.541 58.200 -0.023 0.000 1.005 219 S CB -0.308 62.879 63.200 -0.021 0.000 0.867 219 S HN 0.452 nan 8.310 nan 0.000 0.449 220 A N 1.108 123.921 122.820 -0.012 0.000 1.929 220 A HA 0.311 4.610 4.320 -0.034 0.000 0.216 220 A C 2.426 180.008 177.584 -0.003 0.000 1.176 220 A CA 1.637 53.672 52.037 -0.004 0.000 0.628 220 A CB -1.253 17.748 19.000 0.002 0.000 0.816 220 A HN 0.714 nan 8.150 nan 0.000 0.444 221 A N 0.050 122.860 122.820 -0.018 0.000 1.877 221 A HA -0.077 4.223 4.320 -0.034 0.000 0.216 221 A C 2.160 179.733 177.584 -0.017 0.000 1.186 221 A CA 1.519 53.538 52.037 -0.031 0.000 0.620 221 A CB -0.666 18.293 19.000 -0.068 0.000 0.822 221 A HN 0.471 nan 8.150 nan 0.000 0.443 222 L N -0.368 120.847 121.223 -0.015 0.000 2.012 222 L HA -0.243 4.077 4.340 -0.034 0.000 0.210 222 L C 2.258 179.154 176.870 0.044 0.000 1.073 222 L CA 1.654 56.498 54.840 0.006 0.000 0.748 222 L CB -0.828 41.225 42.059 -0.010 0.000 0.891 222 L HN 0.356 nan 8.230 nan 0.000 0.431 223 D N 0.039 120.456 120.400 0.028 0.000 2.092 223 D HA -0.213 4.406 4.640 -0.034 0.000 0.193 223 D C 2.085 178.448 176.300 0.105 0.000 0.994 223 D CA 1.196 55.231 54.000 0.057 0.000 0.828 223 D CB -0.317 40.497 40.800 0.024 0.000 0.963 223 D HN 0.133 nan 8.370 nan 0.000 0.450 224 L N 1.407 122.665 121.223 0.060 0.000 2.042 224 L HA -0.167 4.153 4.340 -0.034 0.000 0.210 224 L C 2.135 179.036 176.870 0.053 0.000 1.076 224 L CA 1.789 56.659 54.840 0.051 0.000 0.749 224 L CB -0.632 41.442 42.059 0.024 0.000 0.893 224 L HN 0.035 nan 8.230 nan 0.000 0.432 225 E N -1.285 118.945 120.200 0.050 0.000 2.077 225 E HA -0.312 4.017 4.350 -0.034 0.000 0.193 225 E C 2.229 178.869 176.600 0.067 0.000 0.989 225 E CA 1.402 57.825 56.400 0.039 0.000 0.800 225 E CB -0.405 29.310 29.700 0.024 0.000 0.746 225 E HN 0.505 nan 8.360 nan 0.000 0.452 226 F N 1.354 121.291 119.950 -0.021 0.000 2.192 226 F HA -0.189 4.312 4.527 -0.043 0.000 0.301 226 F C 2.016 177.809 175.800 -0.012 0.000 1.079 226 F CA 1.499 59.489 58.000 -0.016 0.000 1.303 226 F CB -0.372 38.620 39.000 -0.015 0.000 1.024 226 F HN 0.082 nan 8.300 nan 0.000 0.494 227 A N -0.922 121.900 122.820 0.004 0.000 2.225 227 A HA -0.120 4.179 4.320 -0.034 0.000 0.215 227 A C 2.207 179.712 177.584 -0.130 0.000 1.164 227 A CA 1.484 53.474 52.037 -0.078 0.000 0.710 227 A CB -1.042 17.964 19.000 0.010 0.000 0.780 227 A HN 0.398 nan 8.150 nan 0.000 0.473 228 S N -0.988 114.631 115.700 -0.134 0.000 2.474 228 S HA 0.047 4.496 4.470 -0.034 0.000 0.235 228 S C 0.659 175.162 174.600 -0.161 0.000 0.997 228 S CA 0.440 58.569 58.200 -0.118 0.000 0.949 228 S CB -0.294 62.855 63.200 -0.084 0.000 0.766 228 S HN 0.598 nan 8.310 nan 0.000 0.517 229 I N 2.476 122.881 120.570 -0.275 0.000 2.330 229 I HA 0.199 4.349 4.170 -0.034 0.000 0.289 229 I C 0.361 176.315 176.117 -0.273 0.000 1.001 229 I CA -0.545 60.587 61.300 -0.279 0.000 1.193 229 I CB 1.126 38.919 38.000 -0.344 0.000 1.345 229 I HN 0.122 nan 8.210 nan 0.000 0.461 230 S N 5.707 121.311 115.700 -0.160 0.000 2.580 230 S HA 0.209 4.659 4.470 -0.034 0.000 0.266 230 S C 1.650 176.185 174.600 -0.109 0.000 1.354 230 S CA 0.257 58.389 58.200 -0.113 0.000 1.008 230 S CB 1.263 64.421 63.200 -0.070 0.000 0.898 230 S HN 0.828 nan 8.310 nan 0.000 0.555 231 R N 1.143 121.606 120.500 -0.061 0.000 2.081 231 R HA -0.011 4.309 4.340 -0.034 0.000 0.235 231 R C 2.438 178.726 176.300 -0.020 0.000 1.131 231 R CA 2.080 58.166 56.100 -0.025 0.000 0.960 231 R CB -2.069 28.233 30.300 0.004 0.000 0.856 231 R HN 0.732 nan 8.270 nan 0.000 0.436 232 V N 0.745 120.644 119.914 -0.024 0.000 2.343 232 V HA -0.160 3.939 4.120 -0.034 0.000 0.247 232 V C 2.988 179.067 176.094 -0.024 0.000 1.051 232 V CA 1.758 64.047 62.300 -0.018 0.000 1.036 232 V CB -1.030 30.782 31.823 -0.018 0.000 0.654 232 V HN 0.717 nan 8.190 nan 0.000 0.451 233 A N 0.062 122.858 122.820 -0.041 0.000 1.972 233 A HA -0.035 4.264 4.320 -0.034 0.000 0.219 233 A C 2.403 179.961 177.584 -0.044 0.000 1.169 233 A CA 1.945 53.954 52.037 -0.047 0.000 0.635 233 A CB -0.654 18.306 19.000 -0.067 0.000 0.810 233 A HN 0.566 nan 8.150 nan 0.000 0.446 234 A N -0.280 122.510 122.820 -0.050 0.000 1.898 234 A HA -0.112 4.187 4.320 -0.034 0.000 0.216 234 A C 1.904 179.495 177.584 0.012 0.000 1.181 234 A CA 1.597 53.621 52.037 -0.022 0.000 0.620 234 A CB -0.462 18.533 19.000 -0.009 0.000 0.819 234 A HN 0.583 nan 8.150 nan 0.000 0.442 235 E N -0.172 120.034 120.200 0.010 0.000 2.077 235 E HA -0.096 4.233 4.350 -0.034 0.000 0.193 235 E C 2.298 178.902 176.600 0.006 0.000 0.989 235 E CA 1.006 57.413 56.400 0.013 0.000 0.800 235 E CB -0.281 29.424 29.700 0.010 0.000 0.746 235 E HN 0.612 nan 8.360 nan 0.000 0.452 236 A N 1.195 124.013 122.820 -0.003 0.000 1.865 236 A HA -0.210 4.089 4.320 -0.034 0.000 0.217 236 A C 2.659 180.241 177.584 -0.003 0.000 1.191 236 A CA 2.255 54.289 52.037 -0.005 0.000 0.623 236 A CB -1.421 17.572 19.000 -0.012 0.000 0.826 236 A HN 0.277 nan 8.150 nan 0.000 0.444 237 L N -0.729 120.492 121.223 -0.004 0.000 2.017 237 L HA 0.265 4.584 4.340 -0.034 0.000 0.208 237 L C 1.943 178.818 176.870 0.008 0.000 1.073 237 L CA 2.683 57.523 54.840 0.000 0.000 0.745 237 L CB -2.279 39.779 42.059 -0.002 0.000 0.894 237 L HN 0.850 nan 8.230 nan 0.000 0.432 238 E N 0.000 120.209 120.200 0.015 0.000 2.725 238 E HA 0.000 4.329 4.350 -0.034 0.000 0.291 238 E CA 0.000 56.411 56.400 0.018 0.000 0.976 238 E CB 0.000 29.718 29.700 0.029 0.000 0.812 238 E HN 0.000 nan 8.360 nan 0.000 0.440