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 2c39_1_N DATA FIRST_RESID 10 DATA SEQUENCE PKLILDDGKR TDGRKPDELR SIKIELGVLK NADGSAIFEM GNTKAIAAVY DATA SEQUENCE GPKEMHPRHL SLPDRAVLRV RYHMTPFSTD ERKNPAPSRR EIELSKVIRE DATA SEQUENCE ALESAVLVEL FPRTAIDVFT EILQADAGSR LVSLMAASLA LADAGIPMRD DATA SEQUENCE LIAGVAVGKA DGVIILDLNE TEDMWGEADM PIAMMPSLNQ VTLFQLNGSM DATA SEQUENCE TPDEFRQAFD LAVKGINIIY NLEREALKSK YVEFKEEGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.125 177.300 -0.292 0.000 1.155 10 P CA 0.000 62.818 63.100 -0.469 0.000 0.800 10 P CB 0.000 31.319 31.700 -0.635 0.000 0.726 11 K N 1.791 122.096 120.400 -0.158 0.000 2.266 11 K HA 0.431 4.751 4.320 0.000 0.000 0.274 11 K C 0.847 177.424 176.600 -0.038 0.000 1.090 11 K CA -0.398 55.840 56.287 -0.082 0.000 0.925 11 K CB -0.317 32.146 32.500 -0.062 0.000 1.225 11 K HN 0.485 nan 8.250 nan 0.000 0.458 12 L N 0.928 122.148 121.223 -0.006 0.000 2.395 12 L HA 0.249 4.589 4.340 0.000 0.000 0.218 12 L C 0.728 177.612 176.870 0.024 0.000 1.130 12 L CA 0.641 55.498 54.840 0.028 0.000 0.826 12 L CB -0.396 41.705 42.059 0.070 0.000 0.941 12 L HN 0.626 nan 8.230 nan 0.000 0.451 13 I N 1.516 122.095 120.570 0.014 0.000 2.371 13 I HA 0.166 4.336 4.170 0.000 0.000 0.282 13 I C -0.448 175.670 176.117 0.002 0.000 1.031 13 I CA -0.464 60.843 61.300 0.012 0.000 1.180 13 I CB 1.119 39.129 38.000 0.016 0.000 1.336 13 I HN -0.066 nan 8.210 nan 0.000 0.467 14 L N 4.781 126.005 121.223 0.001 0.000 2.461 14 L HA -0.012 4.328 4.340 0.000 0.000 0.272 14 L C 1.262 178.132 176.870 -0.001 0.000 1.197 14 L CA 0.584 55.422 54.840 -0.003 0.000 0.836 14 L CB 0.259 42.317 42.059 -0.003 0.000 1.105 14 L HN 0.626 nan 8.230 nan 0.000 0.477 15 D N 0.348 120.746 120.400 -0.003 0.000 2.378 15 D HA -0.154 4.486 4.640 0.000 0.000 0.227 15 D C 1.398 177.698 176.300 0.000 0.000 1.012 15 D CA 0.388 54.388 54.000 -0.001 0.000 0.905 15 D CB 0.243 41.042 40.800 -0.003 0.000 0.895 15 D HN 0.595 nan 8.370 nan 0.000 0.532 16 D N -0.995 119.405 120.400 0.000 0.000 2.363 16 D HA 0.002 4.642 4.640 0.000 0.000 0.226 16 D C 1.637 177.939 176.300 0.003 0.000 1.020 16 D CA 0.942 54.943 54.000 0.001 0.000 0.892 16 D CB 0.046 40.846 40.800 -0.000 0.000 0.900 16 D HN 0.316 nan 8.370 nan 0.000 0.531 17 G N 0.576 109.379 108.800 0.005 0.000 2.317 17 G HA2 -0.278 3.682 3.960 0.000 0.000 0.227 17 G HA3 -0.278 3.682 3.960 0.000 0.000 0.227 17 G C 0.282 175.188 174.900 0.009 0.000 1.042 17 G CA 0.168 45.272 45.100 0.007 0.000 0.623 17 G HN 0.466 nan 8.290 nan 0.000 0.509 18 K N 1.228 121.633 120.400 0.008 0.000 2.154 18 K HA 0.586 4.906 4.320 0.000 0.000 0.264 18 K C 0.971 177.579 176.600 0.012 0.000 1.008 18 K CA -0.608 55.684 56.287 0.010 0.000 0.937 18 K CB 0.961 33.465 32.500 0.007 0.000 1.002 18 K HN 0.292 nan 8.250 nan 0.000 0.469 19 R N -0.077 120.433 120.500 0.017 0.000 2.668 19 R HA 0.044 4.384 4.340 0.000 0.000 0.268 19 R C 1.631 177.943 176.300 0.020 0.000 1.232 19 R CA 0.033 56.146 56.100 0.022 0.000 1.166 19 R CB 0.154 30.471 30.300 0.029 0.000 1.179 19 R HN 0.770 nan 8.270 nan 0.000 0.606 20 T N -0.978 113.591 114.554 0.026 0.000 2.803 20 T HA -0.161 4.189 4.350 0.000 0.000 0.269 20 T C 1.016 175.731 174.700 0.024 0.000 1.052 20 T CA 1.588 63.703 62.100 0.026 0.000 1.136 20 T CB -0.292 68.599 68.868 0.038 0.000 0.864 20 T HN 0.704 nan 8.240 nan 0.000 0.467 21 D N 0.886 121.302 120.400 0.027 0.000 2.358 21 D HA 0.269 4.909 4.640 0.000 0.000 0.224 21 D C 1.424 177.734 176.300 0.015 0.000 1.123 21 D CA 0.191 54.205 54.000 0.023 0.000 0.833 21 D CB -0.673 40.145 40.800 0.029 0.000 0.946 21 D HN 0.550 nan 8.370 nan 0.000 0.505 22 G N 0.748 109.556 108.800 0.013 0.000 2.143 22 G HA2 -0.330 3.631 3.960 0.000 0.000 0.248 22 G HA3 -0.330 3.631 3.960 0.000 0.000 0.248 22 G C 0.181 175.086 174.900 0.007 0.000 0.991 22 G CA -0.126 44.979 45.100 0.008 0.000 0.689 22 G HN 0.449 nan 8.290 nan 0.000 0.522 23 R N 0.229 120.737 120.500 0.013 0.000 2.457 23 R HA 0.467 4.807 4.340 0.000 0.000 0.284 23 R C 0.716 177.026 176.300 0.017 0.000 1.024 23 R CA -0.615 55.493 56.100 0.014 0.000 1.025 23 R CB 0.911 31.224 30.300 0.022 0.000 1.063 23 R HN 0.206 nan 8.270 nan 0.000 0.493 24 K N 2.370 122.779 120.400 0.016 0.000 2.180 24 K HA 0.057 4.377 4.320 0.000 0.000 0.251 24 K C -1.630 174.984 176.600 0.023 0.000 1.014 24 K CA -1.406 54.891 56.287 0.018 0.000 0.913 24 K CB 0.436 32.946 32.500 0.015 0.000 1.008 24 K HN 0.269 nan 8.250 nan 0.000 0.490 25 P HA -0.158 nan 4.420 nan 0.000 0.223 25 P C -0.426 176.892 177.300 0.029 0.000 1.144 25 P CA 1.340 64.456 63.100 0.027 0.000 0.783 25 P CB 0.127 31.841 31.700 0.024 0.000 0.771 26 D N -0.864 119.553 120.400 0.029 0.000 2.943 26 D HA 0.161 4.802 4.640 0.000 0.000 0.347 26 D C -0.404 175.921 176.300 0.041 0.000 1.305 26 D CA -0.166 53.854 54.000 0.033 0.000 0.870 26 D CB 0.475 41.290 40.800 0.027 0.000 1.081 26 D HN 0.147 nan 8.370 nan 0.000 0.492 27 E N 0.719 120.946 120.200 0.046 0.000 2.272 27 E HA 0.396 4.746 4.350 0.000 0.000 0.269 27 E C -0.249 176.396 176.600 0.075 0.000 0.877 27 E CA -0.834 55.601 56.400 0.058 0.000 0.755 27 E CB 2.836 32.559 29.700 0.038 0.000 1.192 27 E HN 0.170 nan 8.360 nan 0.000 0.422 28 L N 2.288 123.581 121.223 0.117 0.000 2.453 28 L HA 0.359 4.699 4.340 0.000 0.000 0.261 28 L C 0.946 177.889 176.870 0.121 0.000 1.179 28 L CA -0.316 54.609 54.840 0.143 0.000 0.813 28 L CB 0.388 42.587 42.059 0.233 0.000 1.110 28 L HN 0.358 nan 8.230 nan 0.000 0.466 29 R N 0.139 120.710 120.500 0.117 0.000 2.738 29 R HA 0.178 4.518 4.340 0.000 0.000 0.275 29 R C 0.104 176.470 176.300 0.112 0.000 1.121 29 R CA -0.450 55.704 56.100 0.091 0.000 1.207 29 R CB 0.554 30.908 30.300 0.090 0.000 1.141 29 R HN 0.764 nan 8.270 nan 0.000 0.571 30 S N 0.496 116.229 115.700 0.055 0.000 2.562 30 S HA 0.215 4.685 4.470 0.000 0.000 0.281 30 S C 0.197 174.862 174.600 0.108 0.000 1.333 30 S CA -0.409 57.815 58.200 0.040 0.000 1.052 30 S CB 0.306 63.492 63.200 -0.023 0.000 0.884 30 S HN 0.360 nan 8.310 nan 0.000 0.506 31 I N 1.789 122.456 120.570 0.160 0.000 2.433 31 I HA 0.501 4.671 4.170 0.000 0.000 0.292 31 I C -0.098 175.966 176.117 -0.089 0.000 1.001 31 I CA -0.484 60.848 61.300 0.053 0.000 1.119 31 I CB 1.999 40.047 38.000 0.080 0.000 1.289 31 I HN 0.704 nan 8.210 nan 0.000 0.438 32 K N 7.305 127.568 120.400 -0.228 0.000 2.471 32 K HA 0.714 5.034 4.320 0.000 0.000 0.252 32 K C -1.758 174.595 176.600 -0.412 0.000 0.938 32 K CA -0.440 55.683 56.287 -0.272 0.000 0.796 32 K CB 1.627 34.045 32.500 -0.136 0.000 1.161 32 K HN 0.541 nan 8.250 nan 0.000 0.425 33 I N 2.623 122.948 120.570 -0.409 0.000 2.582 33 I HA 0.360 4.530 4.170 0.000 0.000 0.292 33 I C -0.934 175.109 176.117 -0.123 0.000 1.066 33 I CA -0.730 60.369 61.300 -0.335 0.000 1.053 33 I CB 2.288 40.063 38.000 -0.374 0.000 1.241 33 I HN 0.669 nan 8.210 nan 0.000 0.421 34 E N 5.573 125.784 120.200 0.018 0.000 2.314 34 E HA 0.709 5.059 4.350 0.000 0.000 0.272 34 E C -1.983 174.669 176.600 0.087 0.000 0.884 34 E CA -0.581 55.905 56.400 0.143 0.000 0.753 34 E CB 2.141 31.965 29.700 0.206 0.000 1.213 34 E HN 0.412 nan 8.360 nan 0.000 0.432 35 L N 2.469 123.741 121.223 0.082 0.000 2.341 35 L HA 0.647 4.987 4.340 0.000 0.000 0.267 35 L C 0.571 177.463 176.870 0.036 0.000 1.009 35 L CA 0.258 55.130 54.840 0.052 0.000 0.819 35 L CB 2.099 44.183 42.059 0.041 0.000 1.323 35 L HN 0.820 nan 8.230 nan 0.000 0.425 36 G N 1.579 110.392 108.800 0.021 0.000 2.323 36 G HA2 -0.218 3.742 3.960 0.000 0.000 0.292 36 G HA3 -0.218 3.742 3.960 0.000 0.000 0.292 36 G C 0.571 175.475 174.900 0.008 0.000 1.040 36 G CA 0.555 45.660 45.100 0.008 0.000 0.942 36 G HN 0.561 nan 8.290 nan 0.000 0.506 37 V N -0.489 119.433 119.914 0.014 0.000 3.052 37 V HA 0.338 4.458 4.120 0.000 0.000 0.254 37 V C 1.413 177.513 176.094 0.011 0.000 1.100 37 V CA 1.106 63.415 62.300 0.014 0.000 1.112 37 V CB -0.002 31.838 31.823 0.028 0.000 0.738 37 V HN 0.434 nan 8.190 nan 0.000 0.469 38 L N 0.949 122.177 121.223 0.007 0.000 2.264 38 L HA 0.439 4.779 4.340 0.000 0.000 0.289 38 L C 1.572 178.447 176.870 0.009 0.000 1.044 38 L CA 0.133 54.979 54.840 0.011 0.000 0.807 38 L CB 1.182 43.246 42.059 0.008 0.000 1.192 38 L HN 0.163 nan 8.230 nan 0.000 0.425 39 K N 2.485 122.896 120.400 0.019 0.000 2.025 39 K HA -0.098 4.222 4.320 0.000 0.000 0.207 39 K C 1.205 177.826 176.600 0.034 0.000 1.049 39 K CA 1.571 57.870 56.287 0.020 0.000 0.933 39 K CB -0.500 32.011 32.500 0.018 0.000 0.714 39 K HN 0.693 nan 8.250 nan 0.000 0.438 40 N N 0.318 119.055 118.700 0.061 0.000 2.398 40 N HA 0.167 4.908 4.740 0.000 0.000 0.188 40 N C 0.309 175.936 175.510 0.195 0.000 1.122 40 N CA 0.534 53.647 53.050 0.104 0.000 0.866 40 N CB 0.394 38.940 38.487 0.098 0.000 0.970 40 N HN 0.583 nan 8.380 nan 0.000 0.462 41 A N 0.306 123.180 122.820 0.090 0.000 2.264 41 A HA 0.275 4.595 4.320 0.000 0.000 0.304 41 A C 0.736 178.263 177.584 -0.095 0.000 1.100 41 A CA -0.469 51.497 52.037 -0.118 0.000 0.839 41 A CB 0.978 19.764 19.000 -0.358 0.000 1.121 41 A HN 0.001 nan 8.150 nan 0.000 0.496 42 D N 0.161 120.466 120.400 -0.158 0.000 2.249 42 D HA 0.155 4.795 4.640 0.000 0.000 0.205 42 D C 0.751 176.999 176.300 -0.087 0.000 0.962 42 D CA 1.594 55.551 54.000 -0.073 0.000 0.860 42 D CB 0.381 41.155 40.800 -0.043 0.000 0.955 42 D HN 0.668 nan 8.370 nan 0.000 0.505 43 G N -0.178 108.538 108.800 -0.140 0.000 2.746 43 G HA2 0.478 4.438 3.960 0.000 0.000 0.297 43 G HA3 0.478 4.438 3.960 0.000 0.000 0.297 43 G C -1.131 173.704 174.900 -0.108 0.000 1.426 43 G CA -0.410 44.635 45.100 -0.092 0.000 0.989 43 G HN 0.042 nan 8.290 nan 0.000 0.520 44 S N -0.742 114.925 115.700 -0.055 0.000 2.579 44 S HA 0.957 5.427 4.470 0.000 0.000 0.272 44 S C -0.579 174.029 174.600 0.013 0.000 1.141 44 S CA -0.359 57.822 58.200 -0.032 0.000 0.843 44 S CB 2.056 65.236 63.200 -0.034 0.000 1.122 44 S HN 2.357 nan 8.310 nan 0.000 0.468 45 A N 1.048 123.891 122.820 0.039 0.000 2.589 45 A HA 0.750 5.071 4.320 0.000 0.000 0.296 45 A C -1.490 176.153 177.584 0.098 0.000 1.062 45 A CA -0.756 51.325 52.037 0.073 0.000 0.686 45 A CB 0.913 19.971 19.000 0.096 0.000 1.282 45 A HN 0.856 nan 8.150 nan 0.000 0.404 46 I N 1.343 121.976 120.570 0.106 0.000 2.404 46 I HA 0.496 4.666 4.170 0.000 0.000 0.293 46 I C -1.010 175.197 176.117 0.151 0.000 0.992 46 I CA -0.371 61.003 61.300 0.123 0.000 1.149 46 I CB 1.649 39.707 38.000 0.096 0.000 1.315 46 I HN 0.659 nan 8.210 nan 0.000 0.446 47 F N 4.503 124.479 119.950 0.045 0.000 2.507 47 F HA 0.617 5.144 4.527 0.000 0.000 0.325 47 F C 0.083 175.909 175.800 0.043 0.000 1.116 47 F CA -0.226 57.798 58.000 0.039 0.000 0.930 47 F CB 1.482 40.504 39.000 0.037 0.000 1.146 47 F HN 0.530 nan 8.300 nan 0.000 0.447 48 E N 6.710 126.972 120.200 0.103 0.000 2.218 48 E HA 0.531 4.881 4.350 0.000 0.000 0.263 48 E C -1.353 175.361 176.600 0.191 0.000 0.879 48 E CA -0.810 55.688 56.400 0.162 0.000 0.762 48 E CB 1.975 31.709 29.700 0.057 0.000 1.166 48 E HN 0.681 nan 8.360 nan 0.000 0.415 49 M N 3.194 122.967 119.600 0.288 0.000 2.036 49 M HA 0.464 4.944 4.480 0.000 0.000 0.337 49 M C 1.233 177.619 176.300 0.143 0.000 1.012 49 M CA 0.313 55.755 55.300 0.236 0.000 0.962 49 M CB 0.868 33.627 32.600 0.264 0.000 1.423 49 M HN 1.153 nan 8.290 nan 0.000 0.405 50 G N 3.816 112.679 108.800 0.106 0.000 2.677 50 G HA2 -0.353 3.607 3.960 0.000 0.000 0.321 50 G HA3 -0.353 3.607 3.960 0.000 0.000 0.321 50 G C 0.600 175.541 174.900 0.069 0.000 1.181 50 G CA 0.634 45.779 45.100 0.074 0.000 0.965 50 G HN 0.656 nan 8.290 nan 0.000 0.548 51 N N 1.481 120.222 118.700 0.069 0.000 2.236 51 N HA 0.227 4.967 4.740 0.000 0.000 0.196 51 N C 0.118 175.673 175.510 0.075 0.000 1.114 51 N CA 0.884 53.973 53.050 0.065 0.000 0.859 51 N CB 0.540 39.060 38.487 0.055 0.000 0.982 51 N HN 0.467 nan 8.380 nan 0.000 0.493 52 T N 1.243 115.850 114.554 0.090 0.000 2.762 52 T HA 0.277 4.627 4.350 0.000 0.000 0.303 52 T C 0.206 174.980 174.700 0.123 0.000 0.977 52 T CA -0.302 61.855 62.100 0.095 0.000 0.961 52 T CB 1.044 69.968 68.868 0.092 0.000 0.944 52 T HN -0.132 nan 8.240 nan 0.000 0.481 53 K N 2.261 122.725 120.400 0.106 0.000 2.206 53 K HA 0.731 5.051 4.320 0.000 0.000 0.264 53 K C -0.544 176.117 176.600 0.102 0.000 0.967 53 K CA -0.622 55.737 56.287 0.119 0.000 0.844 53 K CB 1.782 34.342 32.500 0.101 0.000 1.099 53 K HN 0.629 nan 8.250 nan 0.000 0.441 54 A N 3.629 126.525 122.820 0.127 0.000 2.401 54 A HA 0.648 4.968 4.320 0.000 0.000 0.310 54 A C -1.241 176.407 177.584 0.106 0.000 1.075 54 A CA -0.793 51.297 52.037 0.089 0.000 0.746 54 A CB 0.948 19.992 19.000 0.073 0.000 1.277 54 A HN 0.820 nan 8.150 nan 0.000 0.425 55 I N 1.177 121.794 120.570 0.078 0.000 2.474 55 I HA 0.745 4.915 4.170 0.000 0.000 0.294 55 I C -0.149 176.015 176.117 0.078 0.000 1.005 55 I CA -0.593 60.757 61.300 0.083 0.000 1.113 55 I CB 1.731 39.777 38.000 0.077 0.000 1.289 55 I HN 0.798 nan 8.210 nan 0.000 0.436 56 A N 6.166 129.031 122.820 0.075 0.000 2.374 56 A HA 0.896 5.217 4.320 0.000 0.000 0.305 56 A C -1.160 176.445 177.584 0.035 0.000 1.053 56 A CA -0.449 51.629 52.037 0.069 0.000 0.726 56 A CB 1.472 20.509 19.000 0.062 0.000 1.229 56 A HN 0.869 nan 8.150 nan 0.000 0.431 57 A N 1.607 124.451 122.820 0.040 0.000 2.350 57 A HA 0.767 5.087 4.320 0.000 0.000 0.324 57 A C -0.893 176.603 177.584 -0.147 0.000 1.118 57 A CA -0.514 51.463 52.037 -0.100 0.000 0.783 57 A CB 1.365 20.298 19.000 -0.111 0.000 1.236 57 A HN 1.218 nan 8.150 nan 0.000 0.457 58 V N 2.116 121.835 119.914 -0.326 0.000 2.540 58 V HA 0.365 4.485 4.120 0.000 0.000 0.302 58 V C -1.460 174.363 176.094 -0.453 0.000 1.035 58 V CA -0.311 61.843 62.300 -0.243 0.000 0.873 58 V CB 1.287 33.032 31.823 -0.130 0.000 0.992 58 V HN 0.774 nan 8.190 nan 0.000 0.428 59 Y N 2.851 123.202 120.300 0.085 0.000 2.478 59 Y HA 0.594 5.144 4.550 0.000 0.000 0.329 59 Y C 1.123 177.023 175.900 0.000 0.000 0.967 59 Y CA -0.434 57.700 58.100 0.058 0.000 1.255 59 Y CB 1.393 39.917 38.460 0.107 0.000 1.103 59 Y HN 0.773 nan 8.280 nan 0.000 0.497 60 G N 3.650 112.482 108.800 0.053 0.000 2.732 60 G HA2 0.146 4.106 3.960 0.000 0.000 0.244 60 G HA3 0.146 4.106 3.960 0.000 0.000 0.244 60 G C -2.571 172.273 174.900 -0.093 0.000 1.226 60 G CA -1.179 43.886 45.100 -0.058 0.000 0.860 60 G HN 0.332 nan 8.290 nan 0.000 0.583 61 P HA 0.099 nan 4.420 nan 0.000 0.257 61 P C -0.427 176.809 177.300 -0.106 0.000 1.162 61 P CA 0.847 63.786 63.100 -0.267 0.000 0.762 61 P CB 0.150 31.468 31.700 -0.637 0.000 0.753 62 K N 1.200 121.575 120.400 -0.042 0.000 2.562 62 K HA 0.371 4.691 4.320 0.000 0.000 0.267 62 K C -0.889 175.719 176.600 0.013 0.000 0.938 62 K CA -1.058 55.228 56.287 -0.002 0.000 0.840 62 K CB 1.492 33.998 32.500 0.011 0.000 1.390 62 K HN 0.162 nan 8.250 nan 0.000 0.428 63 E N 1.812 122.024 120.200 0.021 0.000 2.975 63 E HA -0.177 4.173 4.350 0.000 0.000 0.269 63 E C -0.540 176.070 176.600 0.017 0.000 0.905 63 E CA 0.774 57.188 56.400 0.023 0.000 0.967 63 E CB 0.351 30.064 29.700 0.022 0.000 0.925 63 E HN 0.359 nan 8.360 nan 0.000 0.507 64 M N 2.740 122.348 119.600 0.014 0.000 2.216 64 M HA 0.091 4.571 4.480 0.000 0.000 0.356 64 M C 1.669 177.971 176.300 0.004 0.000 1.205 64 M CA 0.164 55.466 55.300 0.004 0.000 1.122 64 M CB 0.755 33.350 32.600 -0.009 0.000 1.571 64 M HN 0.874 nan 8.290 nan 0.000 0.464 65 H N 3.452 122.523 119.070 0.003 0.000 2.355 65 H HA -0.050 4.506 4.556 0.000 0.000 0.293 65 H C -1.510 173.831 175.328 0.021 0.000 1.060 65 H CA 1.760 57.815 56.048 0.010 0.000 1.167 65 H CB -2.860 26.908 29.762 0.009 0.000 1.376 65 H HN 0.636 nan 8.280 nan 0.000 0.549 66 P HA 0.346 nan 4.420 nan 0.000 0.291 66 P C 0.281 177.595 177.300 0.024 0.000 1.378 66 P CA -0.366 62.773 63.100 0.066 0.000 0.853 66 P CB 1.081 32.842 31.700 0.103 0.000 1.002 67 R N 2.323 122.867 120.500 0.074 0.000 2.200 67 R HA -0.178 4.162 4.340 0.000 0.000 0.234 67 R C 1.943 178.268 176.300 0.042 0.000 1.127 67 R CA 1.213 57.340 56.100 0.045 0.000 0.989 67 R CB -0.203 30.131 30.300 0.056 0.000 0.869 67 R HN 0.633 nan 8.270 nan 0.000 0.459 68 H N -0.696 118.379 119.070 0.010 0.000 2.521 68 H HA -0.064 4.492 4.556 0.000 0.000 0.286 68 H C 1.474 176.808 175.328 0.009 0.000 1.034 68 H CA 0.796 56.850 56.048 0.009 0.000 1.278 68 H CB -0.168 29.599 29.762 0.007 0.000 1.386 68 H HN 0.275 nan 8.280 nan 0.000 0.567 69 L N 1.804 122.711 121.223 -0.527 0.000 2.567 69 L HA 0.064 4.404 4.340 0.000 0.000 0.225 69 L C 1.039 177.818 176.870 -0.152 0.000 1.119 69 L CA 0.047 54.664 54.840 -0.372 0.000 0.871 69 L CB 0.087 41.901 42.059 -0.409 0.000 1.036 69 L HN 0.205 nan 8.230 nan 0.000 0.459 70 S N -0.011 115.632 115.700 -0.096 0.000 2.645 70 S HA 0.513 4.983 4.470 0.000 0.000 0.266 70 S C -0.341 174.249 174.600 -0.017 0.000 1.258 70 S CA -0.621 57.557 58.200 -0.038 0.000 0.990 70 S CB 1.279 64.472 63.200 -0.013 0.000 0.967 70 S HN 0.077 nan 8.310 nan 0.000 0.556 71 L N 1.533 122.756 121.223 -0.000 0.000 2.334 71 L HA 0.423 4.763 4.340 0.000 0.000 0.276 71 L C -1.423 175.456 176.870 0.015 0.000 1.014 71 L CA -2.464 52.380 54.840 0.007 0.000 0.815 71 L CB 2.317 44.381 42.059 0.009 0.000 1.268 71 L HN 0.536 nan 8.230 nan 0.000 0.428 72 P HA -0.141 nan 4.420 nan 0.000 0.221 72 P C 0.249 177.556 177.300 0.013 0.000 1.150 72 P CA 1.293 64.401 63.100 0.015 0.000 0.800 72 P CB 0.278 31.986 31.700 0.012 0.000 0.787 73 D N -2.188 118.219 120.400 0.011 0.000 2.473 73 D HA 0.064 4.704 4.640 0.000 0.000 0.230 73 D C 0.855 177.160 176.300 0.008 0.000 1.097 73 D CA 0.073 54.076 54.000 0.004 0.000 0.861 73 D CB 0.360 41.160 40.800 -0.001 0.000 1.114 73 D HN 0.121 nan 8.370 nan 0.000 0.500 74 R N 0.307 120.820 120.500 0.021 0.000 2.892 74 R HA 0.720 5.061 4.340 0.000 0.000 0.265 74 R C -0.574 175.765 176.300 0.065 0.000 1.025 74 R CA -0.839 55.283 56.100 0.036 0.000 0.982 74 R CB 2.077 32.393 30.300 0.027 0.000 1.185 74 R HN 0.019 nan 8.270 nan 0.000 0.484 75 A N 1.109 123.992 122.820 0.106 0.000 2.322 75 A HA 0.406 4.726 4.320 0.000 0.000 0.269 75 A C -0.277 177.341 177.584 0.057 0.000 1.094 75 A CA -0.433 51.671 52.037 0.111 0.000 0.807 75 A CB 0.769 19.876 19.000 0.179 0.000 1.047 75 A HN 0.365 nan 8.150 nan 0.000 0.487 76 V N 3.233 123.165 119.914 0.030 0.000 2.370 76 V HA 0.217 4.337 4.120 0.000 0.000 0.279 76 V C 0.101 176.191 176.094 -0.006 0.000 1.029 76 V CA -0.183 62.120 62.300 0.005 0.000 0.870 76 V CB 0.887 32.703 31.823 -0.012 0.000 0.984 76 V HN 0.704 nan 8.190 nan 0.000 0.451 77 L N 6.101 127.317 121.223 -0.011 0.000 2.349 77 L HA 0.495 4.836 4.340 0.000 0.000 0.275 77 L C 0.342 177.179 176.870 -0.055 0.000 1.115 77 L CA -0.216 54.606 54.840 -0.030 0.000 0.820 77 L CB 0.800 42.846 42.059 -0.021 0.000 1.135 77 L HN 0.559 nan 8.230 nan 0.000 0.445 78 R N 2.540 122.984 120.500 -0.093 0.000 2.388 78 R HA 0.537 4.878 4.340 0.000 0.000 0.314 78 R C -1.320 174.848 176.300 -0.221 0.000 0.959 78 R CA -0.410 55.606 56.100 -0.140 0.000 0.851 78 R CB 1.904 32.112 30.300 -0.153 0.000 1.168 78 R HN 0.307 nan 8.270 nan 0.000 0.472 79 V N 3.331 123.147 119.914 -0.164 0.000 2.555 79 V HA 0.518 4.639 4.120 0.000 0.000 0.302 79 V C -0.201 175.824 176.094 -0.115 0.000 1.038 79 V CA -0.834 61.375 62.300 -0.151 0.000 0.887 79 V CB 1.932 33.716 31.823 -0.065 0.000 0.991 79 V HN 0.610 nan 8.190 nan 0.000 0.434 80 R N 3.231 123.668 120.500 -0.105 0.000 2.435 80 R HA 0.386 4.727 4.340 0.000 0.000 0.308 80 R C -1.843 174.540 176.300 0.139 0.000 0.975 80 R CA -0.603 55.515 56.100 0.030 0.000 0.867 80 R CB 1.337 31.674 30.300 0.062 0.000 1.171 80 R HN 0.785 nan 8.270 nan 0.000 0.470 81 Y N 4.769 125.101 120.300 0.054 0.000 2.327 81 Y HA 0.320 4.870 4.550 0.000 0.000 0.336 81 Y C -1.104 174.880 175.900 0.141 0.000 1.035 81 Y CA -0.107 58.036 58.100 0.072 0.000 1.165 81 Y CB 0.607 39.084 38.460 0.027 0.000 1.181 81 Y HN 0.554 nan 8.280 nan 0.000 0.494 82 H N 7.595 126.375 119.070 -0.484 0.000 2.954 82 H HA 0.392 4.948 4.556 0.000 0.000 0.361 82 H C -1.586 173.486 175.328 -0.426 0.000 1.122 82 H CA -0.940 54.922 56.048 -0.310 0.000 1.217 82 H CB 1.543 31.241 29.762 -0.106 0.000 1.776 82 H HN 0.775 nan 8.280 nan 0.000 0.533 83 M N 3.823 122.868 119.600 -0.925 0.000 2.205 83 M HA 0.152 4.632 4.480 0.000 0.000 0.344 83 M C 0.406 176.222 176.300 -0.807 0.000 1.085 83 M CA -0.951 53.943 55.300 -0.677 0.000 1.001 83 M CB 1.623 33.991 32.600 -0.386 0.000 1.626 83 M HN 0.658 nan 8.290 nan 0.000 0.442 84 T N 0.110 114.320 114.554 -0.573 0.000 2.930 84 T HA 0.164 4.514 4.350 0.000 0.000 0.306 84 T C -2.055 172.251 174.700 -0.656 0.000 1.045 84 T CA -1.220 60.476 62.100 -0.672 0.000 1.134 84 T CB 0.342 68.603 68.868 -1.012 0.000 0.961 84 T HN 0.399 nan 8.240 nan 0.000 0.545 85 P HA -0.054 nan 4.420 nan 0.000 0.218 85 P C 0.639 177.832 177.300 -0.179 0.000 1.146 85 P CA 0.900 63.836 63.100 -0.274 0.000 0.813 85 P CB -0.222 31.405 31.700 -0.122 0.000 0.778 86 F N -2.373 117.566 119.950 -0.017 0.000 2.668 86 F HA 0.390 4.917 4.527 0.000 0.000 0.297 86 F C 1.301 177.093 175.800 -0.013 0.000 1.124 86 F CA -0.456 57.538 58.000 -0.010 0.000 1.353 86 F CB -1.419 37.580 39.000 -0.001 0.000 0.992 86 F HN -0.164 nan 8.300 nan 0.000 0.524 87 S N -1.314 114.370 115.700 -0.027 0.000 2.524 87 S HA 0.120 4.590 4.470 0.000 0.000 0.216 87 S C 0.850 175.467 174.600 0.029 0.000 0.987 87 S CA 0.488 58.695 58.200 0.011 0.000 0.909 87 S CB -0.829 62.307 63.200 -0.105 0.000 0.781 87 S HN 0.450 nan 8.310 nan 0.000 0.521 88 T N -2.537 112.029 114.554 0.021 0.000 2.905 88 T HA 0.683 5.033 4.350 0.000 0.000 0.283 88 T C 0.854 175.578 174.700 0.039 0.000 1.031 88 T CA -0.071 62.042 62.100 0.021 0.000 1.002 88 T CB 0.771 69.636 68.868 -0.004 0.000 1.200 88 T HN 0.074 nan 8.240 nan 0.000 0.560 89 D N -0.546 119.872 120.400 0.032 0.000 2.178 89 D HA 0.076 4.716 4.640 0.000 0.000 0.202 89 D C 0.724 177.045 176.300 0.034 0.000 0.974 89 D CA 0.811 54.833 54.000 0.036 0.000 0.841 89 D CB -0.230 40.590 40.800 0.033 0.000 0.953 89 D HN 0.700 nan 8.370 nan 0.000 0.478 90 E N -0.790 119.425 120.200 0.025 0.000 2.272 90 E HA 0.321 4.671 4.350 0.000 0.000 0.269 90 E C -0.759 175.851 176.600 0.017 0.000 0.877 90 E CA -0.855 55.559 56.400 0.023 0.000 0.755 90 E CB 2.517 32.228 29.700 0.017 0.000 1.192 90 E HN 0.212 nan 8.360 nan 0.000 0.422 91 R N 1.905 122.419 120.500 0.023 0.000 2.483 91 R HA -0.007 4.333 4.340 0.000 0.000 0.329 91 R C -0.250 176.047 176.300 -0.004 0.000 0.961 91 R CA 0.390 56.501 56.100 0.019 0.000 1.041 91 R CB -0.142 30.177 30.300 0.033 0.000 0.930 91 R HN 0.453 nan 8.270 nan 0.000 0.413 92 K N 4.640 125.021 120.400 -0.031 0.000 2.349 92 K HA 0.004 4.324 4.320 0.000 0.000 0.288 92 K C 0.129 176.703 176.600 -0.044 0.000 1.058 92 K CA -0.422 55.837 56.287 -0.047 0.000 0.953 92 K CB 0.288 32.736 32.500 -0.086 0.000 0.997 92 K HN 0.740 nan 8.250 nan 0.000 0.477 93 N N 4.093 122.782 118.700 -0.017 0.000 2.357 93 N HA -0.020 4.720 4.740 0.000 0.000 0.257 93 N C -1.271 174.246 175.510 0.012 0.000 1.250 93 N CA -1.476 51.574 53.050 0.001 0.000 0.862 93 N CB 1.357 39.850 38.487 0.011 0.000 1.066 93 N HN 0.446 nan 8.380 nan 0.000 0.468 94 P HA -0.052 nan 4.420 nan 0.000 0.221 94 P C -0.060 177.336 177.300 0.159 0.000 1.150 94 P CA 0.557 63.729 63.100 0.120 0.000 0.800 94 P CB 0.002 31.756 31.700 0.089 0.000 0.787 95 A N 1.891 124.759 122.820 0.080 0.000 2.540 95 A HA 0.256 4.577 4.320 0.000 0.000 0.239 95 A C -2.058 175.576 177.584 0.083 0.000 1.061 95 A CA -0.730 51.345 52.037 0.064 0.000 0.758 95 A CB -1.204 17.818 19.000 0.037 0.000 0.991 95 A HN 0.120 nan 8.150 nan 0.000 0.502 96 P HA 0.193 nan 4.420 nan 0.000 0.271 96 P C -0.138 177.205 177.300 0.071 0.000 1.220 96 P CA 0.010 63.174 63.100 0.107 0.000 0.768 96 P CB 0.864 32.620 31.700 0.093 0.000 0.848 97 S N 2.788 118.531 115.700 0.071 0.000 2.616 97 S HA 0.326 4.796 4.470 0.000 0.000 0.277 97 S C 1.219 175.841 174.600 0.036 0.000 1.234 97 S CA -0.815 57.411 58.200 0.043 0.000 1.028 97 S CB 1.355 64.575 63.200 0.033 0.000 0.988 97 S HN 0.296 nan 8.310 nan 0.000 0.522 98 R N 0.706 121.216 120.500 0.018 0.000 2.154 98 R HA -0.151 4.189 4.340 0.000 0.000 0.248 98 R C 2.437 178.736 176.300 -0.002 0.000 1.155 98 R CA 1.641 57.745 56.100 0.007 0.000 0.979 98 R CB -0.433 29.866 30.300 -0.002 0.000 0.869 98 R HN 0.711 nan 8.270 nan 0.000 0.452 99 R N 1.640 122.138 120.500 -0.004 0.000 2.092 99 R HA -0.132 4.208 4.340 0.000 0.000 0.231 99 R C 1.555 177.838 176.300 -0.028 0.000 1.119 99 R CA 1.544 57.628 56.100 -0.026 0.000 0.970 99 R CB 0.002 30.287 30.300 -0.024 0.000 0.864 99 R HN 0.341 nan 8.270 nan 0.000 0.440 100 E N 0.319 120.547 120.200 0.047 0.000 2.110 100 E HA -0.164 4.186 4.350 0.000 0.000 0.193 100 E C 2.079 178.731 176.600 0.086 0.000 0.988 100 E CA 1.317 57.801 56.400 0.140 0.000 0.804 100 E CB -0.075 29.760 29.700 0.225 0.000 0.745 100 E HN 0.393 nan 8.360 nan 0.000 0.458 101 I N 1.140 121.738 120.570 0.048 0.000 2.202 101 I HA -0.258 3.912 4.170 0.000 0.000 0.242 101 I C 2.686 178.799 176.117 -0.007 0.000 1.091 101 I CA 1.115 62.432 61.300 0.028 0.000 1.368 101 I CB -0.156 37.857 38.000 0.022 0.000 1.058 101 I HN 0.125 nan 8.210 nan 0.000 0.410 102 E N 1.262 121.442 120.200 -0.032 0.000 2.051 102 E HA -0.222 4.128 4.350 0.000 0.000 0.192 102 E C 2.390 178.934 176.600 -0.094 0.000 0.991 102 E CA 1.278 57.645 56.400 -0.056 0.000 0.799 102 E CB -0.051 29.612 29.700 -0.062 0.000 0.748 102 E HN 0.444 nan 8.360 nan 0.000 0.449 103 L N 0.681 121.804 121.223 -0.165 0.000 2.079 103 L HA -0.182 4.158 4.340 0.000 0.000 0.210 103 L C 2.684 179.437 176.870 -0.196 0.000 1.081 103 L CA 1.017 55.676 54.840 -0.301 0.000 0.752 103 L CB -0.367 41.261 42.059 -0.718 0.000 0.896 103 L HN 0.134 nan 8.230 nan 0.000 0.433 104 S N -0.444 115.214 115.700 -0.070 0.000 2.356 104 S HA -0.200 4.270 4.470 0.000 0.000 0.223 104 S C 2.006 176.597 174.600 -0.014 0.000 1.032 104 S CA 1.229 59.438 58.200 0.016 0.000 1.005 104 S CB -0.143 63.093 63.200 0.061 0.000 0.867 104 S HN 0.318 nan 8.310 nan 0.000 0.449 105 K N 1.170 121.555 120.400 -0.025 0.000 2.097 105 K HA -0.073 4.247 4.320 0.000 0.000 0.206 105 K C 1.953 178.535 176.600 -0.029 0.000 1.049 105 K CA 1.154 57.426 56.287 -0.024 0.000 0.933 105 K CB -0.258 32.228 32.500 -0.023 0.000 0.717 105 K HN 0.221 nan 8.250 nan 0.000 0.442 106 V N 1.566 121.452 119.914 -0.047 0.000 2.307 106 V HA -0.227 3.893 4.120 0.000 0.000 0.245 106 V C 2.337 178.409 176.094 -0.036 0.000 1.045 106 V CA 1.536 63.809 62.300 -0.045 0.000 1.024 106 V CB -0.274 31.508 31.823 -0.068 0.000 0.651 106 V HN 0.277 nan 8.190 nan 0.000 0.449 107 I N -0.411 120.133 120.570 -0.044 0.000 2.286 107 I HA -0.221 3.949 4.170 0.000 0.000 0.248 107 I C 2.730 178.841 176.117 -0.010 0.000 1.115 107 I CA 1.465 62.752 61.300 -0.022 0.000 1.392 107 I CB -0.386 37.614 38.000 0.000 0.000 1.065 107 I HN 0.213 nan 8.210 nan 0.000 0.418 108 R N 1.145 121.637 120.500 -0.013 0.000 2.062 108 R HA -0.178 4.163 4.340 0.000 0.000 0.231 108 R C 2.119 178.414 176.300 -0.008 0.000 1.136 108 R CA 1.615 57.707 56.100 -0.014 0.000 0.948 108 R CB -0.128 30.160 30.300 -0.020 0.000 0.845 108 R HN 0.366 nan 8.270 nan 0.000 0.430 109 E N -0.181 120.014 120.200 -0.008 0.000 2.153 109 E HA -0.192 4.159 4.350 0.000 0.000 0.194 109 E C 1.872 178.474 176.600 0.003 0.000 0.988 109 E CA 1.068 57.466 56.400 -0.002 0.000 0.811 109 E CB -0.053 29.645 29.700 -0.003 0.000 0.746 109 E HN 0.451 nan 8.360 nan 0.000 0.466 110 A N 1.179 124.000 122.820 0.003 0.000 1.877 110 A HA -0.162 4.158 4.320 0.000 0.000 0.216 110 A C 2.172 179.762 177.584 0.010 0.000 1.186 110 A CA 1.047 53.089 52.037 0.008 0.000 0.620 110 A CB -0.627 18.375 19.000 0.004 0.000 0.822 110 A HN 0.145 nan 8.150 nan 0.000 0.443 111 L N -0.965 120.262 121.223 0.006 0.000 2.141 111 L HA -0.166 4.174 4.340 0.000 0.000 0.209 111 L C 2.501 179.380 176.870 0.015 0.000 1.094 111 L CA 1.382 56.228 54.840 0.010 0.000 0.763 111 L CB -0.502 41.560 42.059 0.004 0.000 0.908 111 L HN 0.480 nan 8.230 nan 0.000 0.437 112 E N -0.191 120.016 120.200 0.011 0.000 2.265 112 E HA -0.184 4.167 4.350 0.000 0.000 0.196 112 E C 2.180 178.790 176.600 0.017 0.000 0.996 112 E CA 1.337 57.745 56.400 0.014 0.000 0.832 112 E CB 0.107 29.812 29.700 0.008 0.000 0.756 112 E HN 0.514 nan 8.360 nan 0.000 0.491 113 S N -0.515 115.194 115.700 0.015 0.000 2.470 113 S HA 0.115 4.585 4.470 0.000 0.000 0.225 113 S C 1.879 176.490 174.600 0.018 0.000 1.006 113 S CA 0.449 58.658 58.200 0.014 0.000 0.934 113 S CB 0.540 63.748 63.200 0.013 0.000 0.778 113 S HN 0.242 nan 8.310 nan 0.000 0.517 114 A N 1.451 124.284 122.820 0.023 0.000 1.901 114 A HA 0.489 4.809 4.320 0.000 0.000 0.210 114 A C 0.951 178.559 177.584 0.039 0.000 1.208 114 A CA 0.259 52.313 52.037 0.029 0.000 0.644 114 A CB -0.502 18.517 19.000 0.031 0.000 0.863 114 A HN 0.352 nan 8.150 nan 0.000 0.454 115 V N 1.917 121.857 119.914 0.044 0.000 2.521 115 V HA 0.081 4.201 4.120 0.000 0.000 0.286 115 V C 0.206 176.343 176.094 0.072 0.000 1.034 115 V CA 0.061 62.401 62.300 0.065 0.000 1.045 115 V CB 0.811 32.673 31.823 0.065 0.000 0.974 115 V HN 0.426 nan 8.190 nan 0.000 0.480 116 L N 6.385 127.661 121.223 0.087 0.000 2.376 116 L HA 0.058 4.398 4.340 0.000 0.000 0.250 116 L C 1.472 178.390 176.870 0.080 0.000 1.335 116 L CA -0.199 54.675 54.840 0.057 0.000 1.214 116 L CB -0.071 42.001 42.059 0.023 0.000 1.395 116 L HN 0.782 nan 8.230 nan 0.000 0.424 117 V N -1.882 118.087 119.914 0.092 0.000 2.594 117 V HA -0.207 3.913 4.120 0.000 0.000 0.253 117 V C 1.937 178.065 176.094 0.057 0.000 1.069 117 V CA 1.251 63.630 62.300 0.132 0.000 1.082 117 V CB -0.520 31.358 31.823 0.092 0.000 0.680 117 V HN 0.570 nan 8.190 nan 0.000 0.469 118 E N 1.141 121.332 120.200 -0.014 0.000 2.219 118 E HA -0.159 4.191 4.350 0.000 0.000 0.198 118 E C 1.789 178.304 176.600 -0.142 0.000 0.998 118 E CA 1.232 57.599 56.400 -0.055 0.000 0.818 118 E CB -0.622 29.044 29.700 -0.055 0.000 0.741 118 E HN 0.526 nan 8.360 nan 0.000 0.477 119 L N -0.937 120.104 121.223 -0.303 0.000 2.376 119 L HA 0.007 4.347 4.340 0.000 0.000 0.219 119 L C 0.142 176.504 176.870 -0.847 0.000 1.133 119 L CA 1.045 55.487 54.840 -0.663 0.000 0.816 119 L CB 0.014 41.454 42.059 -1.032 0.000 0.933 119 L HN 0.048 nan 8.230 nan 0.000 0.449 120 F N -0.605 119.349 119.950 0.006 0.000 2.622 120 F HA 0.387 4.914 4.527 0.000 0.000 0.338 120 F C -2.282 173.522 175.800 0.006 0.000 1.334 120 F CA -2.357 55.648 58.000 0.008 0.000 1.179 120 F CB 0.170 39.176 39.000 0.010 0.000 1.471 120 F HN -0.169 nan 8.300 nan 0.000 0.576 121 P HA 0.221 nan 4.420 nan 0.000 0.274 121 P C 0.273 177.620 177.300 0.077 0.000 1.231 121 P CA -0.150 62.990 63.100 0.068 0.000 0.790 121 P CB 0.695 32.412 31.700 0.028 0.000 0.951 122 R N -2.240 118.294 120.500 0.056 0.000 3.989 122 R HA -0.115 4.226 4.340 0.000 0.000 0.377 122 R C 0.386 176.715 176.300 0.049 0.000 1.158 122 R CA 1.464 57.590 56.100 0.044 0.000 1.035 122 R CB -3.124 27.200 30.300 0.040 0.000 1.557 122 R HN 0.765 nan 8.270 nan 0.000 0.551 123 T N -3.390 111.205 114.554 0.068 0.000 2.940 123 T HA 0.867 5.217 4.350 0.000 0.000 0.288 123 T C -0.313 174.408 174.700 0.035 0.000 1.045 123 T CA -0.181 61.952 62.100 0.055 0.000 1.018 123 T CB 2.914 71.827 68.868 0.075 0.000 1.151 123 T HN 0.342 nan 8.240 nan 0.000 0.529 124 A N 1.505 124.331 122.820 0.011 0.000 2.356 124 A HA 0.753 5.073 4.320 0.000 0.000 0.310 124 A C -0.603 176.971 177.584 -0.015 0.000 1.075 124 A CA -0.987 51.050 52.037 -0.001 0.000 0.746 124 A CB 0.631 19.629 19.000 -0.002 0.000 1.221 124 A HN 0.875 nan 8.150 nan 0.000 0.443 125 I N 2.634 123.188 120.570 -0.027 0.000 2.321 125 I HA 0.250 4.420 4.170 0.000 0.000 0.291 125 I C -0.785 175.310 176.117 -0.036 0.000 0.998 125 I CA -0.482 60.794 61.300 -0.040 0.000 1.227 125 I CB 1.525 39.487 38.000 -0.063 0.000 1.368 125 I HN 0.521 nan 8.210 nan 0.000 0.466 126 D N 6.546 126.950 120.400 0.006 0.000 2.198 126 D HA 0.354 4.994 4.640 0.000 0.000 0.245 126 D C -0.556 175.699 176.300 -0.074 0.000 1.079 126 D CA -0.153 53.813 54.000 -0.057 0.000 0.854 126 D CB 2.724 43.614 40.800 0.149 0.000 1.148 126 D HN 0.074 nan 8.370 nan 0.000 0.456 127 V N 3.585 123.348 119.914 -0.251 0.000 2.357 127 V HA 0.289 4.409 4.120 0.000 0.000 0.281 127 V C -0.571 175.366 176.094 -0.261 0.000 1.015 127 V CA -0.734 61.475 62.300 -0.152 0.000 0.827 127 V CB 0.333 32.102 31.823 -0.089 0.000 1.018 127 V HN 0.327 nan 8.190 nan 0.000 0.432 128 F N 2.015 122.007 119.950 0.069 0.000 2.399 128 F HA 0.684 5.211 4.527 0.000 0.000 0.334 128 F C 0.782 176.609 175.800 0.045 0.000 1.097 128 F CA -0.261 57.783 58.000 0.073 0.000 1.076 128 F CB 2.042 41.114 39.000 0.120 0.000 1.162 128 F HN 0.269 nan 8.300 nan 0.000 0.495 129 T N 2.936 117.615 114.554 0.207 0.000 2.928 129 T HA 0.311 4.661 4.350 0.000 0.000 0.296 129 T C -1.061 173.661 174.700 0.036 0.000 1.000 129 T CA -0.721 61.438 62.100 0.099 0.000 0.989 129 T CB 1.118 70.028 68.868 0.070 0.000 1.005 129 T HN 0.393 nan 8.240 nan 0.000 0.442 130 E N 2.761 122.970 120.200 0.015 0.000 2.210 130 E HA 0.398 4.748 4.350 0.000 0.000 0.266 130 E C -0.847 175.698 176.600 -0.092 0.000 0.883 130 E CA -0.796 55.583 56.400 -0.035 0.000 0.761 130 E CB 2.474 32.198 29.700 0.039 0.000 1.156 130 E HN 0.417 nan 8.360 nan 0.000 0.412 131 I N 3.624 124.069 120.570 -0.210 0.000 2.312 131 I HA 0.046 4.216 4.170 0.000 0.000 0.291 131 I C 1.297 177.354 176.117 -0.100 0.000 1.031 131 I CA 0.303 61.512 61.300 -0.152 0.000 1.293 131 I CB 0.620 38.494 38.000 -0.209 0.000 1.403 131 I HN 0.490 nan 8.210 nan 0.000 0.484 132 L N 4.985 126.209 121.223 0.001 0.000 2.408 132 L HA 0.242 4.582 4.340 0.000 0.000 0.215 132 L C 0.390 177.326 176.870 0.109 0.000 1.081 132 L CA 0.357 55.246 54.840 0.081 0.000 0.840 132 L CB -0.144 41.995 42.059 0.133 0.000 1.002 132 L HN 0.553 nan 8.230 nan 0.000 0.468 133 Q N -0.081 119.761 119.800 0.069 0.000 2.271 133 Q HA 0.608 4.949 4.340 0.000 0.000 0.268 133 Q C -1.217 174.812 176.000 0.047 0.000 1.021 133 Q CA -0.344 55.501 55.803 0.070 0.000 0.802 133 Q CB 2.911 31.698 28.738 0.081 0.000 1.282 133 Q HN 0.145 nan 8.270 nan 0.000 0.431 134 A N 2.035 124.876 122.820 0.035 0.000 2.273 134 A HA 0.504 4.824 4.320 0.000 0.000 0.315 134 A C -0.742 176.865 177.584 0.039 0.000 1.256 134 A CA -0.321 51.736 52.037 0.033 0.000 0.851 134 A CB 0.535 19.544 19.000 0.016 0.000 1.172 134 A HN 0.704 nan 8.150 nan 0.000 0.508 135 D N 1.698 122.125 120.400 0.045 0.000 2.945 135 D HA 0.488 5.128 4.640 0.000 0.000 0.369 135 D C 0.108 176.433 176.300 0.041 0.000 1.294 135 D CA 0.914 54.940 54.000 0.043 0.000 0.778 135 D CB 0.048 40.878 40.800 0.051 0.000 1.188 135 D HN 1.479 nan 8.370 nan 0.000 0.479 136 A N -0.547 122.292 122.820 0.032 0.000 2.490 136 A HA 0.330 4.650 4.320 0.000 0.000 0.684 136 A C 1.409 179.010 177.584 0.029 0.000 0.174 136 A CA 0.607 52.657 52.037 0.022 0.000 0.057 136 A CB -1.362 17.647 19.000 0.015 0.000 3.963 136 A HN 1.536 nan 8.150 nan 0.000 0.547 137 G N -0.379 108.428 108.800 0.013 0.000 2.166 137 G HA2 -0.060 3.900 3.960 0.000 0.000 0.260 137 G HA3 -0.060 3.900 3.960 0.000 0.000 0.260 137 G C 1.621 176.532 174.900 0.018 0.000 0.986 137 G CA 1.846 46.950 45.100 0.006 0.000 0.683 137 G HN 2.614 nan 8.290 nan 0.000 0.527 138 S N 0.312 116.043 115.700 0.051 0.000 2.423 138 S HA -0.130 4.340 4.470 0.000 0.000 0.231 138 S C 2.233 176.940 174.600 0.178 0.000 1.014 138 S CA 1.409 59.677 58.200 0.114 0.000 0.965 138 S CB -0.300 62.996 63.200 0.160 0.000 0.785 138 S HN 1.010 nan 8.310 nan 0.000 0.495 139 R N 1.141 121.680 120.500 0.065 0.000 2.115 139 R HA 0.133 4.473 4.340 0.000 0.000 0.226 139 R C 2.011 178.300 176.300 -0.018 0.000 1.100 139 R CA 1.228 57.312 56.100 -0.027 0.000 0.980 139 R CB -0.657 29.529 30.300 -0.188 0.000 0.875 139 R HN 0.431 nan 8.270 nan 0.000 0.445 140 L N 0.781 121.978 121.223 -0.043 0.000 2.162 140 L HA 0.007 4.347 4.340 0.000 0.000 0.205 140 L C 2.427 179.189 176.870 -0.180 0.000 1.086 140 L CA 0.271 55.055 54.840 -0.093 0.000 0.778 140 L CB -0.082 41.923 42.059 -0.089 0.000 0.928 140 L HN -0.036 nan 8.230 nan 0.000 0.446 141 V N -0.782 119.041 119.914 -0.152 0.000 2.407 141 V HA -0.283 3.837 4.120 0.000 0.000 0.248 141 V C 2.716 178.710 176.094 -0.167 0.000 1.055 141 V CA 1.985 64.135 62.300 -0.250 0.000 1.049 141 V CB -0.395 31.413 31.823 -0.026 0.000 0.662 141 V HN 0.526 nan 8.190 nan 0.000 0.455 142 S N 0.170 115.862 115.700 -0.015 0.000 2.348 142 S HA -0.195 4.275 4.470 0.000 0.000 0.221 142 S C 2.013 176.617 174.600 0.007 0.000 1.033 142 S CA 1.930 60.162 58.200 0.052 0.000 1.010 142 S CB -0.372 62.962 63.200 0.224 0.000 0.891 142 S HN 0.423 nan 8.310 nan 0.000 0.442 143 L N 1.366 122.577 121.223 -0.021 0.000 2.042 143 L HA 0.035 4.375 4.340 0.000 0.000 0.210 143 L C 2.435 179.262 176.870 -0.071 0.000 1.076 143 L CA 2.096 56.915 54.840 -0.035 0.000 0.749 143 L CB -0.657 41.376 42.059 -0.043 0.000 0.893 143 L HN 0.419 nan 8.230 nan 0.000 0.432 144 M N -1.139 118.351 119.600 -0.183 0.000 2.132 144 M HA -0.119 4.361 4.480 0.000 0.000 0.263 144 M C 2.313 178.571 176.300 -0.069 0.000 1.065 144 M CA 1.535 56.706 55.300 -0.216 0.000 1.122 144 M CB -0.579 31.658 32.600 -0.604 0.000 1.365 144 M HN 0.440 nan 8.290 nan 0.000 0.411 145 A N 0.641 123.425 122.820 -0.060 0.000 1.940 145 A HA -0.104 4.216 4.320 0.000 0.000 0.219 145 A C 2.362 179.989 177.584 0.072 0.000 1.176 145 A CA 2.034 54.137 52.037 0.110 0.000 0.631 145 A CB -0.873 18.200 19.000 0.123 0.000 0.814 145 A HN 0.501 nan 8.150 nan 0.000 0.446 146 A N -0.971 121.869 122.820 0.034 0.000 1.855 146 A HA -0.095 4.225 4.320 0.000 0.000 0.215 146 A C 2.482 180.082 177.584 0.026 0.000 1.191 146 A CA 2.122 54.175 52.037 0.027 0.000 0.613 146 A CB -1.186 17.825 19.000 0.018 0.000 0.829 146 A HN 0.551 nan 8.150 nan 0.000 0.442 147 S N -0.499 115.217 115.700 0.027 0.000 2.365 147 S HA -0.169 4.301 4.470 0.000 0.000 0.225 147 S C 1.932 176.562 174.600 0.051 0.000 1.039 147 S CA 1.776 59.998 58.200 0.038 0.000 1.033 147 S CB -0.520 62.706 63.200 0.043 0.000 0.887 147 S HN 0.452 nan 8.310 nan 0.000 0.447 148 L N 0.739 122.005 121.223 0.071 0.000 2.093 148 L HA -0.021 4.320 4.340 0.000 0.000 0.208 148 L C 2.825 179.724 176.870 0.050 0.000 1.085 148 L CA 1.129 56.015 54.840 0.077 0.000 0.755 148 L CB -0.555 41.579 42.059 0.125 0.000 0.904 148 L HN 0.398 nan 8.230 nan 0.000 0.435 149 A N -0.169 122.676 122.820 0.041 0.000 1.969 149 A HA -0.119 4.202 4.320 0.000 0.000 0.218 149 A C 2.238 179.817 177.584 -0.009 0.000 1.169 149 A CA 1.170 53.213 52.037 0.011 0.000 0.635 149 A CB -0.525 18.476 19.000 0.002 0.000 0.810 149 A HN 0.336 nan 8.150 nan 0.000 0.445 150 L N -0.788 120.436 121.223 0.001 0.000 2.027 150 L HA -0.181 4.159 4.340 0.000 0.000 0.206 150 L C 3.116 179.990 176.870 0.006 0.000 1.074 150 L CA 1.140 55.977 54.840 -0.004 0.000 0.745 150 L CB -0.545 41.520 42.059 0.009 0.000 0.898 150 L HN 0.412 nan 8.230 nan 0.000 0.433 151 A N -0.257 122.576 122.820 0.022 0.000 1.940 151 A HA -0.309 4.011 4.320 0.000 0.000 0.219 151 A C 1.945 179.538 177.584 0.016 0.000 1.176 151 A CA 2.264 54.317 52.037 0.026 0.000 0.631 151 A CB -0.695 18.326 19.000 0.034 0.000 0.814 151 A HN 0.473 nan 8.150 nan 0.000 0.446 152 D N -0.351 120.055 120.400 0.010 0.000 2.144 152 D HA 0.034 4.674 4.640 0.000 0.000 0.200 152 D C 1.820 178.114 176.300 -0.010 0.000 0.978 152 D CA 1.266 55.267 54.000 0.002 0.000 0.833 152 D CB -0.174 40.627 40.800 0.002 0.000 0.961 152 D HN 0.344 nan 8.370 nan 0.000 0.470 153 A N -0.597 122.209 122.820 -0.022 0.000 2.239 153 A HA 0.343 4.663 4.320 0.000 0.000 0.209 153 A C 1.785 179.355 177.584 -0.023 0.000 1.171 153 A CA 1.038 53.053 52.037 -0.037 0.000 0.768 153 A CB -0.810 18.153 19.000 -0.063 0.000 0.790 153 A HN 0.455 nan 8.150 nan 0.000 0.478 154 G N -0.842 107.957 108.800 -0.002 0.000 2.221 154 G HA2 -0.241 3.719 3.960 0.000 0.000 0.265 154 G HA3 -0.241 3.719 3.960 0.000 0.000 0.265 154 G C -0.000 174.921 174.900 0.035 0.000 1.041 154 G CA 0.407 45.518 45.100 0.018 0.000 0.807 154 G HN 0.498 nan 8.290 nan 0.000 0.502 155 I N 1.300 121.885 120.570 0.026 0.000 2.342 155 I HA 0.299 4.469 4.170 0.000 0.000 0.291 155 I C -1.753 174.429 176.117 0.109 0.000 1.010 155 I CA -2.418 58.917 61.300 0.059 0.000 1.308 155 I CB 1.389 39.383 38.000 -0.009 0.000 1.400 155 I HN -0.117 nan 8.210 nan 0.000 0.488 156 P HA 0.235 nan 4.420 nan 0.000 0.267 156 P C -0.914 176.451 177.300 0.108 0.000 1.205 156 P CA 0.138 63.316 63.100 0.129 0.000 0.765 156 P CB 0.503 32.282 31.700 0.131 0.000 0.828 157 M N 1.887 121.532 119.600 0.076 0.000 2.550 157 M HA 0.383 4.863 4.480 0.000 0.000 0.292 157 M C 1.293 177.625 176.300 0.052 0.000 1.221 157 M CA -0.783 54.556 55.300 0.064 0.000 0.873 157 M CB 2.771 35.409 32.600 0.063 0.000 1.727 157 M HN 0.170 nan 8.290 nan 0.000 0.459 158 R N 0.281 120.807 120.500 0.043 0.000 2.091 158 R HA -0.050 4.290 4.340 0.000 0.000 0.238 158 R C 0.059 176.385 176.300 0.044 0.000 1.136 158 R CA 1.268 57.388 56.100 0.034 0.000 0.959 158 R CB -0.003 30.311 30.300 0.022 0.000 0.856 158 R HN 0.586 nan 8.270 nan 0.000 0.437 159 D N -2.261 118.172 120.400 0.055 0.000 2.671 159 D HA 0.237 4.877 4.640 0.000 0.000 0.273 159 D C -1.198 175.167 176.300 0.108 0.000 1.264 159 D CA -0.634 53.418 54.000 0.086 0.000 0.788 159 D CB 0.956 41.784 40.800 0.047 0.000 1.324 159 D HN -0.179 nan 8.370 nan 0.000 0.424 160 L N 0.898 122.237 121.223 0.193 0.000 2.464 160 L HA 0.401 4.741 4.340 0.000 0.000 0.264 160 L C 0.284 177.246 176.870 0.153 0.000 1.199 160 L CA -0.373 54.586 54.840 0.197 0.000 0.818 160 L CB 0.455 42.677 42.059 0.272 0.000 1.102 160 L HN 0.314 nan 8.230 nan 0.000 0.473 161 I N 1.715 122.349 120.570 0.107 0.000 2.354 161 I HA 0.481 4.651 4.170 0.000 0.000 0.292 161 I C -0.007 176.151 176.117 0.069 0.000 0.989 161 I CA -0.162 61.172 61.300 0.056 0.000 1.188 161 I CB 1.570 39.584 38.000 0.023 0.000 1.342 161 I HN 0.586 nan 8.210 nan 0.000 0.457 162 A N 4.635 127.486 122.820 0.052 0.000 2.365 162 A HA 0.956 5.277 4.320 0.000 0.000 0.318 162 A C -0.284 177.301 177.584 0.001 0.000 1.091 162 A CA -0.571 51.499 52.037 0.056 0.000 0.763 162 A CB 1.668 20.748 19.000 0.133 0.000 1.248 162 A HN 0.824 nan 8.150 nan 0.000 0.442 163 G N -0.086 108.701 108.800 -0.021 0.000 2.759 163 G HA2 0.675 4.635 3.960 0.000 0.000 0.297 163 G HA3 0.675 4.635 3.960 0.000 0.000 0.297 163 G C -1.082 173.805 174.900 -0.022 0.000 1.434 163 G CA 0.053 45.137 45.100 -0.026 0.000 0.980 163 G HN 1.713 nan 8.290 nan 0.000 0.531 164 V N -0.969 118.941 119.914 -0.006 0.000 2.914 164 V HA 0.942 5.062 4.120 0.000 0.000 0.314 164 V C 0.334 176.420 176.094 -0.012 0.000 1.084 164 V CA -1.133 61.169 62.300 0.002 0.000 0.963 164 V CB 1.516 33.351 31.823 0.021 0.000 1.025 164 V HN 1.579 nan 8.190 nan 0.000 0.432 165 A N 2.057 124.870 122.820 -0.011 0.000 2.274 165 A HA 0.778 5.098 4.320 0.000 0.000 0.309 165 A C -0.412 177.168 177.584 -0.007 0.000 1.226 165 A CA -0.549 51.473 52.037 -0.025 0.000 0.853 165 A CB 1.148 20.133 19.000 -0.026 0.000 1.146 165 A HN 1.388 nan 8.150 nan 0.000 0.518 166 V N 2.485 122.391 119.914 -0.012 0.000 2.667 166 V HA 0.894 5.014 4.120 0.000 0.000 0.308 166 V C 0.489 176.587 176.094 0.007 0.000 1.048 166 V CA 0.601 62.906 62.300 0.009 0.000 0.928 166 V CB 1.922 33.760 31.823 0.026 0.000 1.004 166 V HN 1.345 nan 8.190 nan 0.000 0.444 167 G N 3.867 112.679 108.800 0.021 0.000 2.708 167 G HA2 0.536 4.496 3.960 0.000 0.000 0.289 167 G HA3 0.536 4.496 3.960 0.000 0.000 0.289 167 G C -1.757 173.164 174.900 0.036 0.000 1.416 167 G CA -0.789 44.325 45.100 0.024 0.000 0.829 167 G HN 0.718 nan 8.290 nan 0.000 0.480 168 K N -0.157 120.266 120.400 0.038 0.000 2.244 168 K HA 0.702 5.022 4.320 0.000 0.000 0.260 168 K C 0.340 176.969 176.600 0.047 0.000 0.951 168 K CA -0.399 55.914 56.287 0.044 0.000 0.826 168 K CB 1.779 34.307 32.500 0.047 0.000 1.108 168 K HN 0.617 nan 8.250 nan 0.000 0.433 169 A N 2.519 125.369 122.820 0.049 0.000 3.411 169 A HA 0.231 4.551 4.320 0.000 0.000 0.197 169 A C -0.351 177.265 177.584 0.053 0.000 1.630 169 A CA -0.186 51.886 52.037 0.059 0.000 1.807 169 A CB -0.104 18.929 19.000 0.056 0.000 1.519 169 A HN 0.757 nan 8.150 nan 0.000 0.502 170 D N 0.687 121.114 120.400 0.045 0.000 2.982 170 D HA 0.362 5.003 4.640 0.000 0.000 0.238 170 D C 0.955 177.273 176.300 0.031 0.000 1.168 170 D CA 1.228 55.249 54.000 0.036 0.000 0.947 170 D CB -0.415 40.400 40.800 0.025 0.000 1.147 170 D HN 0.982 nan 8.370 nan 0.000 0.450 171 G N -0.663 108.158 108.800 0.035 0.000 2.176 171 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 171 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 171 G C 0.362 175.281 174.900 0.032 0.000 0.979 171 G CA 0.034 45.154 45.100 0.032 0.000 0.641 171 G HN 0.382 nan 8.290 nan 0.000 0.530 172 V N 1.602 121.536 119.914 0.032 0.000 2.435 172 V HA 0.598 4.718 4.120 0.000 0.000 0.290 172 V C 0.757 176.871 176.094 0.034 0.000 1.030 172 V CA -0.845 61.474 62.300 0.031 0.000 0.881 172 V CB 1.792 33.631 31.823 0.027 0.000 0.983 172 V HN 0.296 nan 8.190 nan 0.000 0.445 173 I N 6.093 126.684 120.570 0.034 0.000 2.416 173 I HA 0.347 4.517 4.170 0.000 0.000 0.288 173 I C 0.033 176.170 176.117 0.033 0.000 1.051 173 I CA 0.353 61.674 61.300 0.036 0.000 1.375 173 I CB 0.515 38.538 38.000 0.038 0.000 1.407 173 I HN 0.576 nan 8.210 nan 0.000 0.516 174 I N 4.564 125.154 120.570 0.034 0.000 2.785 174 I HA 0.635 4.805 4.170 0.000 0.000 0.302 174 I C -1.199 174.937 176.117 0.033 0.000 1.069 174 I CA -1.165 60.155 61.300 0.033 0.000 1.045 174 I CB 2.079 40.100 38.000 0.036 0.000 1.236 174 I HN 0.332 nan 8.210 nan 0.000 0.429 175 L N 3.724 124.967 121.223 0.034 0.000 2.313 175 L HA 0.579 4.919 4.340 0.000 0.000 0.283 175 L C -0.885 176.010 176.870 0.042 0.000 1.013 175 L CA 0.380 55.242 54.840 0.036 0.000 0.816 175 L CB 1.105 43.187 42.059 0.038 0.000 1.236 175 L HN 0.808 nan 8.230 nan 0.000 0.419 176 D N 3.593 124.016 120.400 0.038 0.000 4.465 176 D HA -0.161 4.479 4.640 0.000 0.000 0.244 176 D C -1.230 175.096 176.300 0.043 0.000 1.062 176 D CA 0.782 54.809 54.000 0.045 0.000 1.227 176 D CB -0.207 40.632 40.800 0.064 0.000 0.829 176 D HN 0.495 nan 8.370 nan 0.000 0.402 177 L N 2.397 123.641 121.223 0.035 0.000 2.399 177 L HA 0.430 4.770 4.340 0.000 0.000 0.266 177 L C 1.444 178.338 176.870 0.040 0.000 1.114 177 L CA -0.764 54.097 54.840 0.036 0.000 0.804 177 L CB 0.819 42.893 42.059 0.025 0.000 1.146 177 L HN 0.317 nan 8.230 nan 0.000 0.451 178 N N 0.316 119.043 118.700 0.046 0.000 2.408 178 N HA -0.007 4.733 4.740 0.000 0.000 0.260 178 N C 0.877 176.413 175.510 0.043 0.000 1.242 178 N CA -0.476 52.604 53.050 0.050 0.000 0.959 178 N CB 1.172 39.695 38.487 0.060 0.000 1.201 178 N HN 0.630 nan 8.380 nan 0.000 0.511 179 E N 0.026 120.250 120.200 0.040 0.000 2.153 179 E HA -0.185 4.165 4.350 0.000 0.000 0.194 179 E C 0.837 177.456 176.600 0.032 0.000 0.988 179 E CA 1.321 57.734 56.400 0.022 0.000 0.811 179 E CB 0.071 29.784 29.700 0.022 0.000 0.746 179 E HN 0.643 nan 8.360 nan 0.000 0.466 180 T N 0.697 115.305 114.554 0.089 0.000 2.746 180 T HA -0.144 4.206 4.350 0.000 0.000 0.267 180 T C 1.631 176.453 174.700 0.202 0.000 1.039 180 T CA 1.499 63.712 62.100 0.188 0.000 1.142 180 T CB -0.228 68.755 68.868 0.192 0.000 0.866 180 T HN 0.269 nan 8.240 nan 0.000 0.444 181 E N 0.677 120.951 120.200 0.123 0.000 2.152 181 E HA -0.112 4.238 4.350 0.000 0.000 0.192 181 E C 2.135 178.771 176.600 0.061 0.000 0.983 181 E CA 0.674 57.137 56.400 0.106 0.000 0.818 181 E CB -0.044 29.700 29.700 0.074 0.000 0.758 181 E HN 0.359 nan 8.360 nan 0.000 0.467 182 D N 0.430 120.840 120.400 0.018 0.000 2.117 182 D HA -0.137 4.503 4.640 0.000 0.000 0.198 182 D C 1.953 178.197 176.300 -0.093 0.000 0.982 182 D CA 0.984 54.966 54.000 -0.029 0.000 0.828 182 D CB 0.115 40.894 40.800 -0.036 0.000 0.967 182 D HN 0.160 nan 8.370 nan 0.000 0.464 183 M N -1.197 118.300 119.600 -0.171 0.000 2.067 183 M HA -0.170 4.311 4.480 0.000 0.000 0.260 183 M C 1.708 177.715 176.300 -0.488 0.000 1.069 183 M CA 1.690 56.715 55.300 -0.460 0.000 1.117 183 M CB -0.303 31.825 32.600 -0.787 0.000 1.334 183 M HN 0.137 nan 8.290 nan 0.000 0.407 184 W N -0.423 120.879 121.300 0.004 0.000 3.177 184 W HA 0.313 4.973 4.660 0.000 0.000 0.309 184 W C 1.174 177.696 176.519 0.005 0.000 1.224 184 W CA -0.537 56.810 57.345 0.004 0.000 1.718 184 W CB -0.258 29.205 29.460 0.006 0.000 1.078 184 W HN 0.083 nan 8.180 nan 0.000 0.618 185 G N 0.821 109.721 108.800 0.166 0.000 2.569 185 G HA2 0.328 4.288 3.960 0.000 0.000 0.249 185 G HA3 0.328 4.288 3.960 0.000 0.000 0.249 185 G C 0.909 175.853 174.900 0.073 0.000 1.216 185 G CA 0.268 45.433 45.100 0.108 0.000 0.845 185 G HN 0.216 nan 8.290 nan 0.000 0.568 186 E N -0.473 119.765 120.200 0.064 0.000 2.204 186 E HA 0.396 4.746 4.350 0.000 0.000 0.194 186 E C 1.146 177.763 176.600 0.028 0.000 0.989 186 E CA 1.506 57.934 56.400 0.046 0.000 0.824 186 E CB -0.063 29.664 29.700 0.045 0.000 0.756 186 E HN 1.479 nan 8.360 nan 0.000 0.477 187 A N -0.563 122.272 122.820 0.026 0.000 2.594 187 A HA 0.617 4.937 4.320 0.000 0.000 0.295 187 A C -1.825 175.761 177.584 0.003 0.000 1.071 187 A CA 0.020 52.065 52.037 0.013 0.000 0.685 187 A CB 1.723 20.738 19.000 0.025 0.000 1.285 187 A HN 0.165 nan 8.150 nan 0.000 0.405 188 D N 0.643 121.032 120.400 -0.017 0.000 2.613 188 D HA 0.454 5.094 4.640 0.000 0.000 0.230 188 D C -1.014 175.248 176.300 -0.062 0.000 1.365 188 D CA -0.040 53.941 54.000 -0.032 0.000 0.976 188 D CB 0.936 41.713 40.800 -0.038 0.000 1.415 188 D HN 0.532 nan 8.370 nan 0.000 0.589 189 M N 5.751 125.305 119.600 -0.076 0.000 1.987 189 M HA 0.430 4.910 4.480 0.000 0.000 0.298 189 M C -2.737 173.452 176.300 -0.186 0.000 0.892 189 M CA -1.903 53.304 55.300 -0.155 0.000 0.885 189 M CB 1.639 34.161 32.600 -0.131 0.000 1.469 189 M HN 0.098 nan 8.290 nan 0.000 0.389 190 P HA 0.275 nan 4.420 nan 0.000 0.276 190 P C -1.142 176.029 177.300 -0.216 0.000 1.235 190 P CA 0.212 63.218 63.100 -0.155 0.000 0.772 190 P CB 0.715 32.341 31.700 -0.123 0.000 0.871 191 I N 2.340 122.843 120.570 -0.112 0.000 2.499 191 I HA 0.585 4.755 4.170 0.000 0.000 0.288 191 I C -0.204 175.939 176.117 0.044 0.000 1.048 191 I CA -0.863 60.432 61.300 -0.009 0.000 1.062 191 I CB 2.218 40.289 38.000 0.118 0.000 1.238 191 I HN 0.286 nan 8.210 nan 0.000 0.426 192 A N 7.805 130.672 122.820 0.078 0.000 2.355 192 A HA 0.942 5.262 4.320 0.000 0.000 0.317 192 A C -0.705 176.916 177.584 0.061 0.000 1.094 192 A CA -0.573 51.490 52.037 0.043 0.000 0.764 192 A CB 1.630 20.638 19.000 0.013 0.000 1.230 192 A HN 0.700 nan 8.150 nan 0.000 0.448 193 M N 1.769 121.378 119.600 0.015 0.000 2.619 193 M HA 0.461 4.941 4.480 0.000 0.000 0.297 193 M C -0.797 175.465 176.300 -0.062 0.000 1.229 193 M CA -0.346 54.945 55.300 -0.015 0.000 0.860 193 M CB 2.298 34.866 32.600 -0.054 0.000 1.741 193 M HN 0.681 nan 8.290 nan 0.000 0.462 194 M N 2.393 121.945 119.600 -0.079 0.000 2.589 194 M HA 0.224 4.704 4.480 0.000 0.000 0.340 194 M C -1.920 174.236 176.300 -0.240 0.000 1.308 194 M CA -1.599 53.627 55.300 -0.124 0.000 1.332 194 M CB 0.450 33.016 32.600 -0.057 0.000 1.219 194 M HN 0.207 nan 8.290 nan 0.000 0.467 195 P HA -0.107 nan 4.420 nan 0.000 0.216 195 P C 1.080 178.132 177.300 -0.414 0.000 1.150 195 P CA 1.332 64.108 63.100 -0.541 0.000 0.837 195 P CB 0.273 31.357 31.700 -1.026 0.000 0.786 196 S N -1.082 114.365 115.700 -0.422 0.000 2.447 196 S HA 0.003 4.473 4.470 0.000 0.000 0.233 196 S C 1.527 176.075 174.600 -0.087 0.000 1.006 196 S CA 0.903 59.014 58.200 -0.149 0.000 0.957 196 S CB -0.698 62.504 63.200 0.003 0.000 0.773 196 S HN 0.147 nan 8.310 nan 0.000 0.507 197 L N 0.490 121.655 121.223 -0.097 0.000 2.616 197 L HA 0.291 4.631 4.340 0.000 0.000 0.229 197 L C -0.105 176.727 176.870 -0.063 0.000 1.110 197 L CA -0.100 54.705 54.840 -0.059 0.000 0.884 197 L CB -0.500 41.535 42.059 -0.040 0.000 1.115 197 L HN 0.199 nan 8.230 nan 0.000 0.481 198 N N 0.751 119.396 118.700 -0.093 0.000 2.727 198 N HA -0.176 4.564 4.740 0.000 0.000 0.249 198 N C -0.459 175.020 175.510 -0.051 0.000 1.048 198 N CA 0.281 53.281 53.050 -0.084 0.000 0.714 198 N CB -0.525 37.918 38.487 -0.073 0.000 0.959 198 N HN 0.303 nan 8.380 nan 0.000 0.544 199 Q N 0.472 120.244 119.800 -0.046 0.000 2.333 199 Q HA 0.379 4.719 4.340 0.000 0.000 0.265 199 Q C -0.396 175.608 176.000 0.007 0.000 0.989 199 Q CA -0.527 55.266 55.803 -0.015 0.000 0.842 199 Q CB 2.030 30.759 28.738 -0.016 0.000 1.262 199 Q HN 0.089 nan 8.270 nan 0.000 0.451 200 V N 3.149 123.088 119.914 0.043 0.000 2.427 200 V HA 0.080 4.200 4.120 0.000 0.000 0.268 200 V C 1.184 177.324 176.094 0.077 0.000 1.046 200 V CA 0.323 62.681 62.300 0.097 0.000 0.970 200 V CB 0.948 32.865 31.823 0.156 0.000 1.001 200 V HN 0.825 nan 8.190 nan 0.000 0.476 201 T N 4.711 119.310 114.554 0.075 0.000 2.983 201 T HA 0.246 4.596 4.350 0.000 0.000 0.250 201 T C 0.337 175.078 174.700 0.067 0.000 1.037 201 T CA 0.691 62.822 62.100 0.052 0.000 1.142 201 T CB 0.094 68.980 68.868 0.031 0.000 0.876 201 T HN 0.391 nan 8.240 nan 0.000 0.455 202 L N 0.672 121.953 121.223 0.097 0.000 2.401 202 L HA 0.680 5.021 4.340 0.000 0.000 0.266 202 L C -2.051 174.941 176.870 0.204 0.000 0.991 202 L CA -1.098 53.802 54.840 0.100 0.000 0.818 202 L CB 2.308 44.388 42.059 0.034 0.000 1.321 202 L HN 0.156 nan 8.230 nan 0.000 0.413 203 F N 3.469 123.423 119.950 0.007 0.000 2.839 203 F HA 0.456 4.983 4.527 0.000 0.000 0.344 203 F C -1.037 174.758 175.800 -0.007 0.000 1.242 203 F CA -0.095 57.915 58.000 0.016 0.000 1.091 203 F CB 1.524 40.536 39.000 0.022 0.000 1.374 203 F HN 0.470 nan 8.300 nan 0.000 0.553 204 Q N 4.378 124.001 119.800 -0.295 0.000 2.456 204 Q HA 0.769 5.109 4.340 0.000 0.000 0.283 204 Q C -2.067 173.774 176.000 -0.265 0.000 1.084 204 Q CA -1.318 54.381 55.803 -0.174 0.000 0.801 204 Q CB 3.499 32.167 28.738 -0.116 0.000 1.434 204 Q HN 0.627 nan 8.270 nan 0.000 0.419 205 L N 1.898 123.044 121.223 -0.129 0.000 2.516 205 L HA 0.505 4.845 4.340 0.000 0.000 0.267 205 L C -2.057 174.773 176.870 -0.066 0.000 0.957 205 L CA -0.177 54.601 54.840 -0.103 0.000 0.860 205 L CB 1.806 43.829 42.059 -0.061 0.000 1.265 205 L HN 0.746 nan 8.230 nan 0.000 0.403 206 N N 3.719 122.380 118.700 -0.064 0.000 2.342 206 N HA 0.949 5.689 4.740 0.000 0.000 0.293 206 N C 0.030 175.517 175.510 -0.038 0.000 1.026 206 N CA -0.070 52.949 53.050 -0.051 0.000 0.857 206 N CB 2.177 40.630 38.487 -0.057 0.000 1.256 206 N HN 1.034 nan 8.380 nan 0.000 0.484 207 G N -0.150 108.632 108.800 -0.030 0.000 2.342 207 G HA2 0.144 4.104 3.960 0.000 0.000 0.220 207 G HA3 0.144 4.104 3.960 0.000 0.000 0.220 207 G C -1.443 173.450 174.900 -0.011 0.000 1.243 207 G CA -0.505 44.586 45.100 -0.017 0.000 1.083 207 G HN 0.828 nan 8.290 nan 0.000 0.500 208 S N -0.492 115.210 115.700 0.003 0.000 2.547 208 S HA 0.840 5.310 4.470 0.000 0.000 0.281 208 S C -0.410 174.203 174.600 0.021 0.000 1.118 208 S CA -0.324 57.879 58.200 0.005 0.000 0.947 208 S CB 0.951 64.155 63.200 0.008 0.000 1.053 208 S HN 0.725 nan 8.310 nan 0.000 0.482 209 M N 2.684 122.297 119.600 0.023 0.000 2.465 209 M HA 0.293 4.773 4.480 0.000 0.000 0.284 209 M C -0.390 175.939 176.300 0.047 0.000 1.212 209 M CA -0.656 54.675 55.300 0.052 0.000 0.910 209 M CB 2.536 35.194 32.600 0.098 0.000 1.725 209 M HN 0.756 nan 8.290 nan 0.000 0.477 210 T N -1.160 113.432 114.554 0.064 0.000 2.899 210 T HA 0.355 4.705 4.350 0.000 0.000 0.295 210 T C -2.194 172.571 174.700 0.108 0.000 1.033 210 T CA -1.340 60.797 62.100 0.061 0.000 1.084 210 T CB 0.805 69.707 68.868 0.055 0.000 0.979 210 T HN 0.350 nan 8.240 nan 0.000 0.532 211 P HA -0.116 nan 4.420 nan 0.000 0.216 211 P C 1.175 178.617 177.300 0.237 0.000 1.153 211 P CA 1.162 64.356 63.100 0.156 0.000 0.858 211 P CB 0.038 31.790 31.700 0.086 0.000 0.789 212 D N -0.377 120.109 120.400 0.143 0.000 2.117 212 D HA -0.163 4.477 4.640 0.000 0.000 0.197 212 D C 1.886 178.255 176.300 0.114 0.000 0.987 212 D CA 1.132 55.200 54.000 0.113 0.000 0.829 212 D CB -0.383 40.461 40.800 0.073 0.000 0.961 212 D HN 0.340 nan 8.370 nan 0.000 0.460 213 E N 0.051 120.326 120.200 0.125 0.000 2.072 213 E HA -0.144 4.206 4.350 0.000 0.000 0.191 213 E C 1.936 178.624 176.600 0.146 0.000 0.985 213 E CA 0.364 56.832 56.400 0.113 0.000 0.801 213 E CB -0.222 29.541 29.700 0.105 0.000 0.750 213 E HN 0.200 nan 8.360 nan 0.000 0.452 214 F N 1.794 121.778 119.950 0.056 0.000 2.087 214 F HA -0.260 4.267 4.527 0.000 0.000 0.299 214 F C 2.135 178.012 175.800 0.128 0.000 1.100 214 F CA 1.704 59.746 58.000 0.070 0.000 1.226 214 F CB -0.084 38.936 39.000 0.034 0.000 0.983 214 F HN -0.201 nan 8.300 nan 0.000 0.479 215 R N -0.261 120.139 120.500 -0.167 0.000 2.148 215 R HA -0.108 4.232 4.340 0.000 0.000 0.223 215 R C 2.322 178.593 176.300 -0.047 0.000 1.088 215 R CA 1.507 57.491 56.100 -0.194 0.000 0.985 215 R CB -0.212 30.076 30.300 -0.021 0.000 0.880 215 R HN 0.504 nan 8.270 nan 0.000 0.451 216 Q N -0.559 119.240 119.800 -0.002 0.000 2.020 216 Q HA -0.041 4.299 4.340 0.000 0.000 0.198 216 Q C 2.191 178.202 176.000 0.018 0.000 0.974 216 Q CA 1.412 57.222 55.803 0.012 0.000 0.829 216 Q CB -0.079 28.675 28.738 0.027 0.000 0.894 216 Q HN 0.315 nan 8.270 nan 0.000 0.433 217 A N 0.808 123.650 122.820 0.037 0.000 1.883 217 A HA -0.229 4.091 4.320 0.000 0.000 0.217 217 A C 1.900 179.541 177.584 0.096 0.000 1.186 217 A CA 1.346 53.418 52.037 0.059 0.000 0.624 217 A CB -0.901 18.147 19.000 0.079 0.000 0.822 217 A HN 0.428 nan 8.150 nan 0.000 0.444 218 F N 1.482 121.346 119.950 -0.143 0.000 2.091 218 F HA -0.206 4.321 4.527 0.000 0.000 0.299 218 F C 2.549 178.299 175.800 -0.082 0.000 1.103 218 F CA 1.798 59.719 58.000 -0.131 0.000 1.228 218 F CB -1.065 37.727 39.000 -0.347 0.000 0.984 218 F HN 0.435 nan 8.300 nan 0.000 0.477 219 D N 0.036 120.377 120.400 -0.098 0.000 2.144 219 D HA -0.146 4.494 4.640 0.000 0.000 0.200 219 D C 2.015 178.250 176.300 -0.108 0.000 0.978 219 D CA 1.227 55.130 54.000 -0.161 0.000 0.833 219 D CB -0.858 39.886 40.800 -0.092 0.000 0.961 219 D HN 0.296 nan 8.370 nan 0.000 0.470 220 L N 0.275 121.470 121.223 -0.048 0.000 2.056 220 L HA 0.226 4.566 4.340 0.000 0.000 0.207 220 L C 2.874 179.727 176.870 -0.028 0.000 1.078 220 L CA 2.160 56.985 54.840 -0.025 0.000 0.749 220 L CB -0.726 41.334 42.059 0.002 0.000 0.901 220 L HN 0.275 nan 8.230 nan 0.000 0.433 221 A N -0.932 121.874 122.820 -0.022 0.000 1.908 221 A HA -0.185 4.135 4.320 0.000 0.000 0.218 221 A C 2.279 179.832 177.584 -0.053 0.000 1.181 221 A CA 2.157 54.187 52.037 -0.012 0.000 0.627 221 A CB -1.211 17.815 19.000 0.043 0.000 0.818 221 A HN 0.312 nan 8.150 nan 0.000 0.445 222 V N 0.290 120.127 119.914 -0.128 0.000 2.287 222 V HA -0.332 3.788 4.120 0.000 0.000 0.248 222 V C 2.488 178.529 176.094 -0.088 0.000 1.053 222 V CA 2.505 64.714 62.300 -0.151 0.000 1.027 222 V CB -0.736 30.942 31.823 -0.242 0.000 0.646 222 V HN 0.588 nan 8.190 nan 0.000 0.447 223 K N 0.124 120.482 120.400 -0.069 0.000 2.063 223 K HA -0.145 4.175 4.320 0.000 0.000 0.208 223 K C 2.261 178.853 176.600 -0.015 0.000 1.048 223 K CA 1.578 57.843 56.287 -0.037 0.000 0.928 223 K CB -0.707 31.777 32.500 -0.026 0.000 0.713 223 K HN 0.571 nan 8.250 nan 0.000 0.442 224 G N 1.614 110.411 108.800 -0.006 0.000 2.421 224 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 224 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 224 G C 1.547 176.455 174.900 0.012 0.000 1.171 224 G CA 0.632 45.740 45.100 0.014 0.000 0.775 224 G HN 0.128 nan 8.290 nan 0.000 0.543 225 I N 1.114 121.684 120.570 0.000 0.000 2.194 225 I HA -0.228 3.942 4.170 0.000 0.000 0.246 225 I C 2.538 178.672 176.117 0.028 0.000 1.093 225 I CA 0.969 62.273 61.300 0.006 0.000 1.355 225 I CB -0.193 37.790 38.000 -0.028 0.000 1.046 225 I HN 0.079 nan 8.210 nan 0.000 0.413 226 N N 0.800 119.504 118.700 0.006 0.000 2.149 226 N HA -0.151 4.589 4.740 0.000 0.000 0.188 226 N C 1.855 177.398 175.510 0.054 0.000 1.019 226 N CA 1.462 54.536 53.050 0.041 0.000 0.857 226 N CB -0.295 38.194 38.487 0.005 0.000 0.997 226 N HN 0.375 nan 8.380 nan 0.000 0.426 227 I N 0.670 121.238 120.570 -0.003 0.000 2.286 227 I HA -0.161 4.010 4.170 0.000 0.000 0.245 227 I C 1.997 178.030 176.117 -0.140 0.000 1.104 227 I CA 0.679 61.929 61.300 -0.083 0.000 1.397 227 I CB -0.096 37.848 38.000 -0.094 0.000 1.072 227 I HN 0.023 nan 8.210 nan 0.000 0.417 228 I N -0.371 120.166 120.570 -0.055 0.000 2.179 228 I HA -0.342 3.828 4.170 0.000 0.000 0.242 228 I C 2.606 178.758 176.117 0.058 0.000 1.088 228 I CA 1.485 62.782 61.300 -0.006 0.000 1.357 228 I CB -0.528 37.531 38.000 0.099 0.000 1.051 228 I HN 0.210 nan 8.210 nan 0.000 0.409 229 Y N 2.584 122.864 120.300 -0.034 0.000 2.151 229 Y HA -0.329 4.221 4.550 0.000 0.000 0.284 229 Y C 2.361 178.237 175.900 -0.040 0.000 1.166 229 Y CA 1.750 59.838 58.100 -0.020 0.000 1.163 229 Y CB -0.561 37.886 38.460 -0.023 0.000 0.974 229 Y HN 0.221 nan 8.280 nan 0.000 0.511 230 N N 0.217 118.856 118.700 -0.103 0.000 2.149 230 N HA -0.177 4.563 4.740 0.000 0.000 0.188 230 N C 1.883 177.268 175.510 -0.208 0.000 1.019 230 N CA 1.752 54.687 53.050 -0.191 0.000 0.857 230 N CB -0.576 37.838 38.487 -0.122 0.000 0.997 230 N HN 0.429 nan 8.380 nan 0.000 0.426 231 L N 0.873 121.977 121.223 -0.198 0.000 2.109 231 L HA -0.044 4.296 4.340 0.000 0.000 0.207 231 L C 2.091 178.871 176.870 -0.151 0.000 1.086 231 L CA 0.874 55.596 54.840 -0.196 0.000 0.760 231 L CB -0.308 41.601 42.059 -0.251 0.000 0.910 231 L HN 0.157 nan 8.230 nan 0.000 0.437 232 E N 0.138 120.271 120.200 -0.113 0.000 2.051 232 E HA -0.207 4.143 4.350 0.000 0.000 0.192 232 E C 2.358 178.876 176.600 -0.137 0.000 0.991 232 E CA 0.987 57.347 56.400 -0.066 0.000 0.799 232 E CB -0.055 29.655 29.700 0.016 0.000 0.748 232 E HN 0.366 nan 8.360 nan 0.000 0.449 233 R N 0.595 120.938 120.500 -0.261 0.000 2.120 233 R HA -0.165 4.175 4.340 0.000 0.000 0.234 233 R C 2.308 178.521 176.300 -0.144 0.000 1.123 233 R CA 1.465 57.421 56.100 -0.240 0.000 0.975 233 R CB -0.122 29.961 30.300 -0.361 0.000 0.866 233 R HN 0.199 nan 8.270 nan 0.000 0.446 234 E N 0.521 120.638 120.200 -0.138 0.000 2.285 234 E HA -0.037 4.313 4.350 0.000 0.000 0.194 234 E C 1.549 178.104 176.600 -0.076 0.000 0.997 234 E CA 1.092 57.434 56.400 -0.097 0.000 0.845 234 E CB 0.068 29.708 29.700 -0.099 0.000 0.782 234 E HN 0.242 nan 8.360 nan 0.000 0.491 235 A N 0.228 122.997 122.820 -0.085 0.000 2.067 235 A HA 0.068 4.388 4.320 0.000 0.000 0.217 235 A C 1.961 179.529 177.584 -0.027 0.000 1.156 235 A CA 0.615 52.615 52.037 -0.061 0.000 0.683 235 A CB -0.323 18.629 19.000 -0.080 0.000 0.808 235 A HN 0.349 nan 8.150 nan 0.000 0.455 236 L N -0.274 120.928 121.223 -0.035 0.000 2.131 236 L HA 0.000 4.340 4.340 0.000 0.000 0.206 236 L C 2.856 179.718 176.870 -0.014 0.000 1.087 236 L CA 2.338 57.166 54.840 -0.019 0.000 0.767 236 L CB -0.617 41.424 42.059 -0.030 0.000 0.917 236 L HN 0.411 nan 8.230 nan 0.000 0.441 237 K N -0.957 119.429 120.400 -0.023 0.000 2.031 237 K HA -0.031 4.289 4.320 0.000 0.000 0.205 237 K C 2.091 178.690 176.600 -0.002 0.000 1.049 237 K CA 1.589 57.867 56.287 -0.015 0.000 0.939 237 K CB -1.173 31.312 32.500 -0.024 0.000 0.717 237 K HN 0.570 nan 8.250 nan 0.000 0.438 238 S N -1.688 114.014 115.700 0.003 0.000 2.539 238 S HA 0.279 4.749 4.470 0.000 0.000 0.221 238 S C 0.927 175.559 174.600 0.053 0.000 0.987 238 S CA 0.725 58.939 58.200 0.024 0.000 0.929 238 S CB 0.588 63.803 63.200 0.024 0.000 0.832 238 S HN 0.443 nan 8.310 nan 0.000 0.492 239 K N -0.972 119.455 120.400 0.046 0.000 3.606 239 K HA -0.204 4.116 4.320 0.000 0.000 0.289 239 K C -0.682 176.009 176.600 0.152 0.000 1.221 239 K CA 1.790 58.120 56.287 0.072 0.000 1.028 239 K CB -1.716 30.818 32.500 0.058 0.000 1.299 239 K HN 0.710 nan 8.250 nan 0.000 0.454 240 Y N -0.808 119.475 120.300 -0.029 0.000 2.401 240 Y HA 0.561 5.111 4.550 0.000 0.000 0.330 240 Y C -1.474 174.403 175.900 -0.037 0.000 1.071 240 Y CA -1.070 57.009 58.100 -0.034 0.000 1.049 240 Y CB 1.814 40.259 38.460 -0.024 0.000 1.239 240 Y HN -0.221 nan 8.280 nan 0.000 0.437 241 V N 6.018 125.583 119.914 -0.580 0.000 2.686 241 V HA 0.469 4.589 4.120 0.000 0.000 0.306 241 V C -1.152 174.618 176.094 -0.540 0.000 1.065 241 V CA -0.820 61.216 62.300 -0.441 0.000 0.894 241 V CB 2.167 33.840 31.823 -0.250 0.000 1.004 241 V HN 0.758 nan 8.190 nan 0.000 0.424 242 E N 3.733 123.721 120.200 -0.353 0.000 2.234 242 E HA 0.531 4.881 4.350 0.000 0.000 0.266 242 E C -1.807 174.794 176.600 0.001 0.000 0.877 242 E CA -0.594 55.682 56.400 -0.207 0.000 0.758 242 E CB 3.094 32.675 29.700 -0.199 0.000 1.170 242 E HN 0.497 nan 8.360 nan 0.000 0.415 243 F N 1.930 121.793 119.950 -0.144 0.000 2.612 243 F HA 0.396 4.923 4.527 0.000 0.000 0.332 243 F C -0.295 175.468 175.800 -0.062 0.000 1.167 243 F CA -0.586 57.358 58.000 -0.093 0.000 0.970 243 F CB 0.641 39.587 39.000 -0.091 0.000 1.234 243 F HN 0.381 nan 8.300 nan 0.000 0.453 244 K N 4.400 124.458 120.400 -0.569 0.000 2.326 244 K HA 0.267 4.587 4.320 0.000 0.000 0.275 244 K C 0.143 176.274 176.600 -0.782 0.000 1.018 244 K CA -0.332 55.656 56.287 -0.498 0.000 0.962 244 K CB 0.012 32.322 32.500 -0.316 0.000 0.953 244 K HN 0.810 nan 8.250 nan 0.000 0.475 245 E N 1.013 120.975 120.200 -0.397 0.000 2.829 245 E HA 0.263 4.613 4.350 0.000 0.000 0.264 245 E C 0.411 176.844 176.600 -0.278 0.000 0.922 245 E CA 1.156 57.402 56.400 -0.256 0.000 0.960 245 E CB 0.135 29.771 29.700 -0.107 0.000 0.918 245 E HN 0.781 nan 8.360 nan 0.000 0.497 246 E N 1.500 121.621 120.200 -0.131 0.000 2.356 246 E HA 0.523 4.873 4.350 0.000 0.000 0.275 246 E C -0.070 176.584 176.600 0.089 0.000 0.904 246 E CA -0.432 55.957 56.400 -0.018 0.000 0.757 246 E CB 1.512 31.243 29.700 0.051 0.000 1.232 246 E HN 0.573 nan 8.360 nan 0.000 0.442 247 G N 0.161 108.997 108.800 0.060 0.000 2.491 247 G HA2 0.475 4.435 3.960 0.000 0.000 0.242 247 G HA3 0.475 4.435 3.960 0.000 0.000 0.242 247 G C 0.181 175.127 174.900 0.078 0.000 1.266 247 G CA 0.298 45.433 45.100 0.059 0.000 0.844 247 G HN 0.717 nan 8.290 nan 0.000 0.571 248 V N 0.000 119.950 119.914 0.061 0.000 2.409 248 V HA 0.000 4.120 4.120 0.000 0.000 0.244 248 V CA 0.000 62.332 62.300 0.054 0.000 1.235 248 V CB 0.000 31.853 31.823 0.049 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556