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 1mk1_1_A DATA FIRST_RESID 6 DATA SEQUENCE FETISSETLH TGAIFALRRD QVRXXXXXIV TREVVEHFGA VAIVAMDDNG DATA SEQUENCE NIPMVYQYRH TYGRRLWELP AGLLDVAGEP PHLTAARELR EEVGLQASTW DATA SEQUENCE QVLVDLDTAP GFSDESVRVY LATGLREVGR XXXXXXXXXX TMGWYPIAEA DATA SEQUENCE ARRVLRGEIV NSIAIAGVLA VHAVTTGFAQ PRPLDTEWID RPTAFAARRA DATA SEQUENCE ER 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.802 175.800 0.004 0.000 0.967 6 F CA 0.000 58.002 58.000 0.004 0.000 1.383 6 F CB 0.000 39.002 39.000 0.004 0.000 1.145 7 E N 0.275 120.587 120.200 0.186 0.000 2.354 7 E HA 0.492 4.841 4.350 -0.002 0.000 0.283 7 E C -1.682 174.971 176.600 0.087 0.000 0.938 7 E CA -0.538 55.925 56.400 0.105 0.000 0.777 7 E CB 1.974 31.707 29.700 0.054 0.000 1.222 7 E HN 0.476 nan 8.360 nan 0.000 0.423 8 T N 5.992 120.585 114.554 0.065 0.000 2.723 8 T HA 0.232 4.581 4.350 -0.002 0.000 0.297 8 T C 1.211 175.933 174.700 0.037 0.000 0.925 8 T CA -0.465 61.665 62.100 0.050 0.000 1.030 8 T CB 0.214 69.105 68.868 0.038 0.000 0.905 8 T HN 0.396 nan 8.240 nan 0.000 0.502 9 I N 2.201 122.791 120.570 0.034 0.000 2.277 9 I HA 0.035 4.204 4.170 -0.002 0.000 0.243 9 I C 1.362 177.492 176.117 0.022 0.000 1.094 9 I CA 0.857 62.172 61.300 0.025 0.000 1.393 9 I CB -0.884 37.130 38.000 0.023 0.000 1.078 9 I HN 0.649 nan 8.210 nan 0.000 0.417 10 S N -0.967 114.747 115.700 0.023 0.000 2.543 10 S HA 0.539 5.008 4.470 -0.002 0.000 0.273 10 S C -0.635 173.979 174.600 0.023 0.000 1.152 10 S CA -0.746 57.466 58.200 0.020 0.000 0.910 10 S CB 2.193 65.404 63.200 0.018 0.000 1.105 10 S HN -0.001 nan 8.310 nan 0.000 0.465 11 S N 1.445 117.158 115.700 0.021 0.000 2.501 11 S HA 0.698 5.167 4.470 -0.002 0.000 0.301 11 S C -0.797 173.817 174.600 0.024 0.000 1.096 11 S CA -0.711 57.503 58.200 0.024 0.000 1.063 11 S CB 1.331 64.545 63.200 0.023 0.000 1.042 11 S HN 0.839 nan 8.310 nan 0.000 0.494 12 E N 1.860 122.078 120.200 0.029 0.000 2.274 12 E HA 0.291 4.640 4.350 -0.002 0.000 0.269 12 E C -1.347 175.277 176.600 0.040 0.000 0.891 12 E CA -0.575 55.843 56.400 0.030 0.000 0.784 12 E CB 1.120 30.837 29.700 0.028 0.000 1.225 12 E HN 0.418 nan 8.360 nan 0.000 0.412 13 T N 5.352 119.930 114.554 0.040 0.000 2.779 13 T HA 0.117 4.466 4.350 -0.002 0.000 0.296 13 T C 0.846 175.586 174.700 0.067 0.000 0.938 13 T CA -0.273 61.859 62.100 0.053 0.000 1.119 13 T CB 0.519 69.411 68.868 0.039 0.000 0.891 13 T HN 0.414 nan 8.240 nan 0.000 0.526 14 L N 2.409 123.689 121.223 0.094 0.000 2.354 14 L HA 0.324 4.663 4.340 -0.002 0.000 0.212 14 L C 0.658 177.642 176.870 0.191 0.000 1.091 14 L CA 1.037 55.945 54.840 0.114 0.000 0.828 14 L CB -0.486 41.635 42.059 0.104 0.000 0.973 14 L HN 0.771 nan 8.230 nan 0.000 0.461 15 H N -2.368 116.743 119.070 0.068 0.000 3.094 15 H HA 0.434 4.989 4.556 -0.002 0.000 0.335 15 H C -1.382 174.000 175.328 0.089 0.000 1.254 15 H CA -0.690 55.398 56.048 0.067 0.000 1.240 15 H CB 1.107 30.914 29.762 0.074 0.000 1.936 15 H HN -0.211 nan 8.280 nan 0.000 0.536 16 T N 3.648 117.816 114.554 -0.643 0.000 2.847 16 T HA 0.578 4.927 4.350 -0.002 0.000 0.291 16 T C 0.314 174.604 174.700 -0.685 0.000 0.998 16 T CA -0.054 61.815 62.100 -0.385 0.000 0.967 16 T CB 1.126 69.889 68.868 -0.174 0.000 0.954 16 T HN 0.748 nan 8.240 nan 0.000 0.441 17 G N 0.973 109.518 108.800 -0.425 0.000 2.828 17 G HA2 0.653 4.612 3.960 -0.002 0.000 0.244 17 G HA3 0.653 4.612 3.960 -0.002 0.000 0.244 17 G C 1.099 175.897 174.900 -0.171 0.000 1.365 17 G CA -0.173 44.728 45.100 -0.332 0.000 1.041 17 G HN 0.701 nan 8.290 nan 0.000 0.560 18 A N -0.486 122.221 122.820 -0.188 0.000 1.855 18 A HA 0.021 4.340 4.320 -0.002 0.000 0.215 18 A C 2.175 179.760 177.584 0.001 0.000 1.191 18 A CA 2.122 54.123 52.037 -0.059 0.000 0.613 18 A CB -0.618 18.346 19.000 -0.059 0.000 0.829 18 A HN 1.016 nan 8.150 nan 0.000 0.442 19 I N -4.119 116.314 120.570 -0.229 0.000 4.018 19 I HA 0.491 4.660 4.170 -0.002 0.000 0.337 19 I C -0.057 175.549 176.117 -0.852 0.000 1.327 19 I CA -0.580 60.567 61.300 -0.255 0.000 1.100 19 I CB 0.479 38.452 38.000 -0.045 0.000 1.025 19 I HN 0.243 nan 8.210 nan 0.000 0.396 20 F N 0.555 119.955 119.950 -0.917 0.000 2.713 20 F HA 0.909 5.435 4.527 -0.002 0.000 0.311 20 F C -1.290 174.155 175.800 -0.592 0.000 1.141 20 F CA -1.438 55.814 58.000 -1.247 0.000 0.939 20 F CB 0.611 39.292 39.000 -0.531 0.000 1.325 20 F HN -0.099 nan 8.300 nan 0.000 0.453 21 A N 1.773 124.594 122.820 0.001 0.000 2.386 21 A HA 0.787 5.106 4.320 -0.002 0.000 0.311 21 A C -2.130 175.615 177.584 0.267 0.000 1.068 21 A CA -0.811 51.381 52.037 0.258 0.000 0.743 21 A CB 1.636 20.852 19.000 0.360 0.000 1.258 21 A HN 1.097 nan 8.150 nan 0.000 0.429 22 L N 1.825 123.213 121.223 0.274 0.000 2.295 22 L HA 0.732 5.071 4.340 -0.002 0.000 0.285 22 L C 0.115 177.068 176.870 0.139 0.000 1.035 22 L CA -0.053 54.907 54.840 0.201 0.000 0.806 22 L CB 0.972 43.165 42.059 0.224 0.000 1.214 22 L HN 0.799 nan 8.230 nan 0.000 0.426 23 R N 4.265 124.824 120.500 0.098 0.000 2.744 23 R HA 0.594 4.933 4.340 -0.002 0.000 0.279 23 R C -1.295 175.040 176.300 0.058 0.000 0.977 23 R CA -0.891 55.253 56.100 0.074 0.000 0.906 23 R CB 1.540 31.879 30.300 0.066 0.000 1.197 23 R HN 0.776 nan 8.270 nan 0.000 0.463 24 R N 3.106 123.635 120.500 0.049 0.000 2.476 24 R HA 0.290 4.629 4.340 -0.002 0.000 0.305 24 R C -1.511 174.809 176.300 0.035 0.000 0.965 24 R CA -0.508 55.617 56.100 0.040 0.000 0.867 24 R CB 1.243 31.565 30.300 0.037 0.000 1.176 24 R HN 0.635 nan 8.270 nan 0.000 0.447 25 D N 2.514 122.934 120.400 0.034 0.000 2.350 25 D HA 0.254 4.893 4.640 -0.002 0.000 0.238 25 D C -0.567 175.754 176.300 0.034 0.000 0.989 25 D CA -0.589 53.430 54.000 0.032 0.000 0.921 25 D CB 1.793 42.612 40.800 0.032 0.000 1.297 25 D HN 0.301 nan 8.370 nan 0.000 0.490 26 Q N 0.628 120.449 119.800 0.034 0.000 2.307 26 Q HA 0.483 4.822 4.340 -0.002 0.000 0.262 26 Q C -0.604 175.424 176.000 0.046 0.000 0.961 26 Q CA -0.710 55.114 55.803 0.036 0.000 0.882 26 Q CB 2.128 30.883 28.738 0.028 0.000 1.264 26 Q HN 0.197 nan 8.270 nan 0.000 0.446 27 V N 2.545 122.494 119.914 0.059 0.000 2.667 27 V HA 0.524 4.643 4.120 -0.002 0.000 0.308 27 V C 0.707 176.851 176.094 0.083 0.000 1.048 27 V CA -0.957 61.396 62.300 0.088 0.000 0.928 27 V CB 1.718 33.618 31.823 0.128 0.000 1.004 27 V HN 0.835 nan 8.190 nan 0.000 0.444 35 V N 1.419 121.358 119.914 0.042 0.000 2.735 35 V HA 0.684 4.803 4.120 -0.002 0.000 0.310 35 V C -0.067 176.052 176.094 0.043 0.000 1.061 35 V CA -0.347 61.980 62.300 0.045 0.000 0.913 35 V CB 1.881 33.742 31.823 0.062 0.000 1.005 35 V HN 0.644 nan 8.190 nan 0.000 0.428 36 T N 5.075 119.649 114.554 0.034 0.000 2.869 36 T HA 0.530 4.879 4.350 -0.002 0.000 0.295 36 T C -0.165 174.555 174.700 0.034 0.000 0.987 36 T CA -0.256 61.862 62.100 0.031 0.000 1.109 36 T CB 0.214 69.096 68.868 0.023 0.000 0.932 36 T HN 0.697 nan 8.240 nan 0.000 0.518 37 R N 3.353 123.874 120.500 0.036 0.000 2.507 37 R HA 0.242 4.581 4.340 -0.002 0.000 0.298 37 R C -0.713 175.608 176.300 0.036 0.000 1.087 37 R CA -0.494 55.628 56.100 0.036 0.000 0.917 37 R CB 1.425 31.747 30.300 0.036 0.000 1.173 37 R HN 0.708 nan 8.270 nan 0.000 0.472 38 E N 1.692 121.915 120.200 0.038 0.000 2.259 38 E HA 0.355 4.704 4.350 -0.002 0.000 0.281 38 E C -0.425 176.209 176.600 0.057 0.000 1.027 38 E CA -0.477 55.949 56.400 0.043 0.000 0.838 38 E CB 1.835 31.556 29.700 0.035 0.000 1.066 38 E HN 0.102 nan 8.360 nan 0.000 0.401 39 V N 3.456 123.401 119.914 0.051 0.000 2.588 39 V HA 0.217 4.336 4.120 -0.002 0.000 0.304 39 V C -0.351 175.765 176.094 0.037 0.000 1.042 39 V CA -0.982 61.343 62.300 0.041 0.000 0.877 39 V CB 1.964 33.798 31.823 0.019 0.000 0.996 39 V HN 0.409 nan 8.190 nan 0.000 0.425 40 V N 4.047 123.965 119.914 0.007 0.000 2.353 40 V HA 0.262 4.381 4.120 -0.002 0.000 0.264 40 V C 0.392 176.450 176.094 -0.059 0.000 1.049 40 V CA -0.454 61.812 62.300 -0.057 0.000 0.896 40 V CB 0.638 32.352 31.823 -0.181 0.000 1.025 40 V HN 0.898 nan 8.190 nan 0.000 0.475 41 E N 4.468 124.665 120.200 -0.006 0.000 2.290 41 E HA 0.255 4.604 4.350 -0.002 0.000 0.277 41 E C -0.390 176.132 176.600 -0.130 0.000 1.035 41 E CA -0.082 56.319 56.400 0.002 0.000 0.873 41 E CB 0.833 30.605 29.700 0.120 0.000 1.029 41 E HN 0.638 nan 8.360 nan 0.000 0.419 42 H N 2.653 121.615 119.070 -0.181 0.000 2.834 42 H HA 0.160 4.715 4.556 -0.002 0.000 0.369 42 H C 0.090 175.382 175.328 -0.060 0.000 1.174 42 H CA -0.698 55.215 56.048 -0.227 0.000 1.165 42 H CB 0.979 30.672 29.762 -0.116 0.000 1.820 42 H HN 0.453 nan 8.280 nan 0.000 0.558 43 F N 1.313 121.162 119.950 -0.170 0.000 2.186 43 F HA 0.099 4.625 4.527 -0.002 0.000 0.299 43 F C 1.742 177.656 175.800 0.190 0.000 1.090 43 F CA 1.740 59.784 58.000 0.073 0.000 1.307 43 F CB -0.283 38.721 39.000 0.006 0.000 1.019 43 F HN 0.864 nan 8.300 nan 0.000 0.489 44 G N -0.704 108.498 108.800 0.669 0.000 2.612 44 G HA2 0.409 4.368 3.960 -0.002 0.000 0.686 44 G HA3 0.409 4.368 3.960 -0.002 0.000 0.686 44 G C -1.204 173.994 174.900 0.497 0.000 1.274 44 G CA -0.700 44.690 45.100 0.482 0.000 0.849 44 G HN 0.752 nan 8.290 nan 0.000 0.595 45 A N -1.181 121.916 122.820 0.462 0.000 2.583 45 A HA 1.130 5.450 4.320 -0.002 0.000 0.289 45 A C -0.096 177.674 177.584 0.311 0.000 1.151 45 A CA 0.263 52.512 52.037 0.353 0.000 0.695 45 A CB 1.576 20.748 19.000 0.286 0.000 1.290 45 A HN 2.529 nan 8.150 nan 0.000 0.419 46 V N -3.203 116.847 119.914 0.227 0.000 2.925 46 V HA 1.009 5.128 4.120 -0.002 0.000 0.311 46 V C -0.208 175.994 176.094 0.179 0.000 1.104 46 V CA -0.200 62.216 62.300 0.194 0.000 0.954 46 V CB 1.027 33.039 31.823 0.314 0.000 1.022 46 V HN 2.357 nan 8.190 nan 0.000 0.427 47 A N 3.334 126.253 122.820 0.165 0.000 2.527 47 A HA 1.008 5.327 4.320 -0.002 0.000 0.293 47 A C -1.355 176.349 177.584 0.200 0.000 1.117 47 A CA -0.763 51.361 52.037 0.146 0.000 0.723 47 A CB 1.797 20.842 19.000 0.075 0.000 1.313 47 A HN 1.048 nan 8.150 nan 0.000 0.411 48 I N 0.257 120.918 120.570 0.152 0.000 2.499 48 I HA 0.422 4.591 4.170 -0.002 0.000 0.288 48 I C -0.628 175.507 176.117 0.030 0.000 1.048 48 I CA -0.506 60.871 61.300 0.129 0.000 1.062 48 I CB 2.084 40.166 38.000 0.136 0.000 1.238 48 I HN 0.224 nan 8.210 nan 0.000 0.426 49 V N 5.525 125.440 119.914 0.001 0.000 2.304 49 V HA 0.616 4.736 4.120 -0.002 0.000 0.269 49 V C 0.379 176.436 176.094 -0.061 0.000 1.036 49 V CA -0.503 61.785 62.300 -0.021 0.000 0.840 49 V CB 1.004 32.822 31.823 -0.009 0.000 1.036 49 V HN 0.836 nan 8.190 nan 0.000 0.466 50 A N 6.788 129.568 122.820 -0.066 0.000 2.366 50 A HA 0.645 4.964 4.320 -0.002 0.000 0.322 50 A C -0.159 177.460 177.584 0.058 0.000 1.397 50 A CA -0.366 51.631 52.037 -0.066 0.000 0.984 50 A CB 0.212 19.172 19.000 -0.065 0.000 1.149 50 A HN 0.859 nan 8.150 nan 0.000 0.540 51 M N 4.045 123.671 119.600 0.044 0.000 2.144 51 M HA 0.299 4.778 4.480 -0.002 0.000 0.356 51 M C -0.234 176.134 176.300 0.113 0.000 1.217 51 M CA -0.595 54.769 55.300 0.106 0.000 1.087 51 M CB 0.531 33.161 32.600 0.049 0.000 1.609 51 M HN 0.809 nan 8.290 nan 0.000 0.467 52 D N 3.305 123.803 120.400 0.164 0.000 2.451 52 D HA 0.187 4.826 4.640 -0.002 0.000 0.259 52 D C 0.657 176.959 176.300 0.003 0.000 1.201 52 D CA 0.327 54.358 54.000 0.052 0.000 1.028 52 D CB 0.028 40.775 40.800 -0.089 0.000 1.095 52 D HN 0.686 nan 8.370 nan 0.000 0.539 53 D N -1.219 119.161 120.400 -0.033 0.000 2.403 53 D HA -0.106 4.533 4.640 -0.002 0.000 0.227 53 D C 0.714 176.995 176.300 -0.031 0.000 0.995 53 D CA 0.572 54.554 54.000 -0.030 0.000 0.928 53 D CB -0.583 nan 40.800 nan 0.000 0.887 53 D HN 0.361 nan 8.370 nan 0.000 0.529 54 N N -0.955 117.723 118.700 -0.037 0.000 2.238 54 N HA 0.327 5.066 4.740 -0.002 0.000 0.235 54 N C 1.308 176.819 175.510 0.001 0.000 1.209 54 N CA 0.650 53.682 53.050 -0.031 0.000 0.879 54 N CB 1.411 39.861 38.487 -0.063 0.000 1.136 54 N HN 0.455 nan 8.380 nan 0.000 0.517 55 G N 1.330 110.146 108.800 0.027 0.000 2.143 55 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.248 55 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.248 55 G C -0.278 174.684 174.900 0.102 0.000 0.991 55 G CA -0.248 44.888 45.100 0.059 0.000 0.689 55 G HN 0.286 nan 8.290 nan 0.000 0.522 56 N N 0.240 119.021 118.700 0.136 0.000 2.456 56 N HA 0.721 5.460 4.740 -0.002 0.000 0.296 56 N C 0.336 176.122 175.510 0.460 0.000 1.102 56 N CA -0.052 53.157 53.050 0.265 0.000 0.924 56 N CB 2.009 40.633 38.487 0.228 0.000 1.186 56 N HN 0.716 nan 8.380 nan 0.000 0.492 57 I N -1.947 118.872 120.570 0.415 0.000 2.689 57 I HA 0.659 4.828 4.170 -0.002 0.000 0.299 57 I C -2.830 173.250 176.117 -0.063 0.000 1.059 57 I CA -2.474 58.952 61.300 0.209 0.000 1.055 57 I CB 2.979 41.030 38.000 0.085 0.000 1.243 57 I HN 0.194 nan 8.210 nan 0.000 0.425 58 P HA 0.444 nan 4.420 nan 0.000 0.294 58 P C -1.389 175.769 177.300 -0.235 0.000 1.294 58 P CA -0.429 62.177 63.100 -0.823 0.000 0.827 58 P CB 1.764 32.664 31.700 -1.334 0.000 0.992 59 M N 2.112 121.717 119.600 0.009 0.000 2.518 59 M HA 0.421 4.900 4.480 -0.002 0.000 0.300 59 M C -0.091 176.415 176.300 0.342 0.000 1.175 59 M CA -1.158 54.254 55.300 0.187 0.000 0.890 59 M CB 2.845 35.576 32.600 0.218 0.000 1.710 59 M HN 0.119 nan 8.290 nan 0.000 0.453 60 V N -0.512 119.547 119.914 0.241 0.000 2.732 60 V HA 0.527 4.646 4.120 -0.002 0.000 0.310 60 V C -1.520 174.544 176.094 -0.051 0.000 1.053 60 V CA -0.648 61.726 62.300 0.123 0.000 0.957 60 V CB 1.726 33.576 31.823 0.044 0.000 1.018 60 V HN 0.804 nan 8.190 nan 0.000 0.452 61 Y N 2.799 122.791 120.300 -0.513 0.000 2.721 61 Y HA 0.549 5.100 4.550 0.002 0.000 0.328 61 Y C 0.011 175.681 175.900 -0.384 0.000 1.003 61 Y CA -0.539 57.035 58.100 -0.877 0.000 1.275 61 Y CB 1.009 38.695 38.460 -1.290 0.000 1.097 61 Y HN 0.922 nan 8.280 nan 0.000 0.514 62 Q N 4.452 124.032 119.800 -0.368 0.000 2.312 62 Q HA 0.274 4.613 4.340 -0.002 0.000 0.263 62 Q C -1.503 174.352 176.000 -0.241 0.000 0.995 62 Q CA -1.031 54.635 55.803 -0.229 0.000 0.853 62 Q CB 1.324 30.007 28.738 -0.092 0.000 1.300 62 Q HN 0.670 nan 8.270 nan 0.000 0.448 63 Y N 3.753 123.908 120.300 -0.241 0.000 2.526 63 Y HA 0.172 4.720 4.550 -0.002 0.000 0.330 63 Y C -0.833 175.030 175.900 -0.061 0.000 1.156 63 Y CA 0.185 58.184 58.100 -0.169 0.000 1.419 63 Y CB 0.571 38.964 38.460 -0.112 0.000 1.250 63 Y HN 0.499 nan 8.280 nan 0.000 0.540 64 R N 6.115 126.191 120.500 -0.706 0.000 2.320 64 R HA 0.082 4.421 4.340 -0.002 0.000 0.319 64 R C 1.045 176.928 176.300 -0.695 0.000 0.969 64 R CA -0.393 55.439 56.100 -0.447 0.000 0.857 64 R CB 0.286 30.520 30.300 -0.111 0.000 1.160 64 R HN 0.960 nan 8.270 nan 0.000 0.491 65 H N 2.317 121.068 119.070 -0.532 0.000 2.422 65 H HA -0.149 4.406 4.556 -0.002 0.000 0.298 65 H C 0.855 176.032 175.328 -0.251 0.000 1.098 65 H CA 2.549 58.432 56.048 -0.274 0.000 1.315 65 H CB 0.683 30.465 29.762 0.032 0.000 1.382 65 H HN 0.546 nan 8.280 nan 0.000 0.523 66 T N -1.302 113.007 114.554 -0.409 0.000 2.737 66 T HA -0.220 4.129 4.350 -0.002 0.000 0.269 66 T C 1.484 175.778 174.700 -0.676 0.000 1.040 66 T CA 1.677 63.421 62.100 -0.594 0.000 1.142 66 T CB -0.722 67.683 68.868 -0.772 0.000 0.861 66 T HN 0.390 nan 8.240 nan 0.000 0.456 67 Y N 1.164 121.321 120.300 -0.239 0.000 2.458 67 Y HA 0.509 5.059 4.550 -0.000 0.000 0.254 67 Y C 2.062 177.842 175.900 -0.200 0.000 1.120 67 Y CA -0.752 57.234 58.100 -0.190 0.000 1.282 67 Y CB -0.161 38.206 38.460 -0.155 0.000 1.109 67 Y HN 0.398 nan 8.280 nan 0.000 0.526 68 G N 1.376 110.058 108.800 -0.196 0.000 2.160 68 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.251 68 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.251 68 G C 0.221 175.127 174.900 0.011 0.000 1.008 68 G CA 0.475 45.527 45.100 -0.079 0.000 0.724 68 G HN 0.521 nan 8.290 nan 0.000 0.514 69 R N -2.107 118.279 120.500 -0.189 0.000 2.747 69 R HA 0.704 5.043 4.340 -0.002 0.000 0.272 69 R C -0.695 175.475 176.300 -0.218 0.000 1.032 69 R CA -1.281 54.785 56.100 -0.056 0.000 0.896 69 R CB 0.925 31.228 30.300 0.004 0.000 1.253 69 R HN 0.120 nan 8.270 nan 0.000 0.461 70 R N 0.848 121.225 120.500 -0.205 0.000 2.297 70 R HA 0.473 4.812 4.340 -0.002 0.000 0.308 70 R C -0.494 175.503 176.300 -0.504 0.000 1.029 70 R CA -0.464 55.306 56.100 -0.550 0.000 0.929 70 R CB 0.910 30.508 30.300 -1.169 0.000 1.046 70 R HN 0.353 nan 8.270 nan 0.000 0.461 71 L N 1.814 122.790 121.223 -0.410 0.000 2.333 71 L HA 0.456 4.795 4.340 -0.002 0.000 0.269 71 L C -0.688 176.121 176.870 -0.102 0.000 1.010 71 L CA -0.958 53.800 54.840 -0.136 0.000 0.818 71 L CB 1.538 43.560 42.059 -0.062 0.000 1.306 71 L HN 0.492 nan 8.230 nan 0.000 0.430 72 W N 1.854 123.261 121.300 0.178 0.000 2.322 72 W HA 0.381 5.048 4.660 0.012 0.000 0.307 72 W C 0.079 176.612 176.519 0.023 0.000 1.220 72 W CA -0.001 57.430 57.345 0.144 0.000 1.210 72 W CB 0.897 30.368 29.460 0.018 0.000 1.223 72 W HN 0.395 nan 8.180 nan 0.000 0.511 73 E N 2.220 122.551 120.200 0.218 0.000 2.456 73 E HA 0.514 4.863 4.350 -0.002 0.000 0.276 73 E C -1.122 175.539 176.600 0.102 0.000 0.981 73 E CA -1.243 55.228 56.400 0.117 0.000 0.814 73 E CB 1.652 31.390 29.700 0.063 0.000 1.382 73 E HN 0.182 nan 8.360 nan 0.000 0.459 74 L N 1.269 122.529 121.223 0.061 0.000 2.399 74 L HA 0.395 4.734 4.340 -0.002 0.000 0.266 74 L C -2.216 174.684 176.870 0.050 0.000 1.114 74 L CA -2.020 52.846 54.840 0.043 0.000 0.804 74 L CB 0.291 42.369 42.059 0.031 0.000 1.146 74 L HN 0.184 nan 8.230 nan 0.000 0.451 75 P HA 0.176 nan 4.420 nan 0.000 0.265 75 P C -1.058 176.290 177.300 0.079 0.000 1.193 75 P CA 0.177 63.309 63.100 0.054 0.000 0.765 75 P CB 0.879 32.607 31.700 0.046 0.000 0.823 76 A N 2.393 125.262 122.820 0.082 0.000 2.612 76 A HA 0.849 5.168 4.320 -0.002 0.000 0.293 76 A C -0.812 176.831 177.584 0.099 0.000 1.075 76 A CA -0.206 51.892 52.037 0.101 0.000 0.680 76 A CB 1.688 20.746 19.000 0.096 0.000 1.279 76 A HN 0.591 nan 8.150 nan 0.000 0.411 77 G N -0.345 108.523 108.800 0.115 0.000 2.704 77 G HA2 0.583 4.542 3.960 -0.002 0.000 0.293 77 G HA3 0.583 4.542 3.960 -0.002 0.000 0.293 77 G C -1.113 173.863 174.900 0.128 0.000 1.421 77 G CA -0.751 44.410 45.100 0.102 0.000 0.870 77 G HN 0.770 nan 8.290 nan 0.000 0.492 78 L N 0.298 121.587 121.223 0.110 0.000 2.436 78 L HA 0.317 4.656 4.340 -0.002 0.000 0.265 78 L C 0.549 177.428 176.870 0.014 0.000 1.168 78 L CA -0.558 54.358 54.840 0.126 0.000 0.815 78 L CB 0.958 43.081 42.059 0.107 0.000 1.109 78 L HN 0.301 nan 8.230 nan 0.000 0.462 79 L N 2.772 124.024 121.223 0.050 0.000 2.583 79 L HA 0.049 4.388 4.340 -0.002 0.000 0.239 79 L C 0.233 176.850 176.870 -0.423 0.000 1.347 79 L CA -0.164 54.656 54.840 -0.032 0.000 1.246 79 L CB -0.551 41.597 42.059 0.147 0.000 1.496 79 L HN 0.675 nan 8.230 nan 0.000 0.413 80 D N -1.039 118.958 120.400 -0.672 0.000 2.342 80 D HA 0.011 4.650 4.640 -0.002 0.000 0.221 80 D C 0.331 176.293 176.300 -0.563 0.000 1.101 80 D CA -0.048 53.207 54.000 -1.242 0.000 0.837 80 D CB 0.305 40.507 40.800 -0.997 0.000 0.938 80 D HN 0.051 nan 8.370 nan 0.000 0.508 81 V N 1.254 120.979 119.914 -0.315 0.000 2.259 81 V HA 0.549 4.668 4.120 -0.002 0.000 0.267 81 V C 0.596 176.622 176.094 -0.113 0.000 1.051 81 V CA -1.291 60.906 62.300 -0.171 0.000 0.830 81 V CB 0.222 31.972 31.823 -0.123 0.000 1.080 81 V HN 0.394 nan 8.190 nan 0.000 0.467 82 A N 3.864 126.634 122.820 -0.083 0.000 2.583 82 A HA 0.404 4.723 4.320 -0.002 0.000 0.249 82 A C 1.645 179.210 177.584 -0.032 0.000 1.035 82 A CA 1.012 53.030 52.037 -0.032 0.000 0.777 82 A CB -0.524 18.467 19.000 -0.015 0.000 0.942 82 A HN 2.156 nan 8.150 nan 0.000 0.516 83 G N 1.366 110.155 108.800 -0.018 0.000 2.162 83 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.260 83 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.260 83 G C 0.126 175.007 174.900 -0.031 0.000 0.976 83 G CA 0.625 45.714 45.100 -0.018 0.000 0.655 83 G HN 1.148 nan 8.290 nan 0.000 0.533 84 E N 1.119 121.292 120.200 -0.044 0.000 2.227 84 E HA 0.484 4.833 4.350 -0.002 0.000 0.282 84 E C -2.260 174.298 176.600 -0.070 0.000 1.015 84 E CA -2.163 54.194 56.400 -0.071 0.000 0.823 84 E CB 1.083 30.731 29.700 -0.087 0.000 1.081 84 E HN 0.131 nan 8.360 nan 0.000 0.396 85 P HA 0.061 nan 4.420 nan 0.000 0.271 85 P C -2.313 174.876 177.300 -0.186 0.000 1.220 85 P CA -1.014 61.992 63.100 -0.156 0.000 0.768 85 P CB 0.631 32.135 31.700 -0.326 0.000 0.848 86 P HA -0.261 nan 4.420 nan 0.000 0.216 86 P C 1.183 178.480 177.300 -0.005 0.000 1.157 86 P CA 1.791 64.996 63.100 0.175 0.000 0.880 86 P CB -0.388 31.592 31.700 0.468 0.000 0.791 87 H N -1.962 117.034 119.070 -0.123 0.000 2.457 87 H HA -0.039 4.516 4.556 -0.002 0.000 0.294 87 H C 1.790 176.751 175.328 -0.610 0.000 1.064 87 H CA 0.655 56.313 56.048 -0.651 0.000 1.330 87 H CB -1.191 28.163 29.762 -0.680 0.000 1.395 87 H HN 0.039 nan 8.280 nan 0.000 0.541 88 L N 1.137 121.883 121.223 -0.796 0.000 2.072 88 L HA -0.050 4.289 4.340 -0.002 0.000 0.205 88 L C 1.949 178.618 176.870 -0.334 0.000 1.079 88 L CA 1.943 56.464 54.840 -0.532 0.000 0.752 88 L CB -1.026 40.765 42.059 -0.447 0.000 0.906 88 L HN 0.373 nan 8.230 nan 0.000 0.436 89 T N 0.278 114.686 114.554 -0.245 0.000 2.684 89 T HA -0.174 4.175 4.350 -0.002 0.000 0.267 89 T C 1.944 176.590 174.700 -0.091 0.000 1.036 89 T CA 1.547 63.577 62.100 -0.117 0.000 1.148 89 T CB -0.638 68.211 68.868 -0.032 0.000 0.863 89 T HN 0.525 nan 8.240 nan 0.000 0.436 90 A N 1.539 124.287 122.820 -0.120 0.000 1.908 90 A HA 0.083 4.402 4.320 -0.002 0.000 0.218 90 A C 2.661 180.221 177.584 -0.040 0.000 1.181 90 A CA 1.995 54.016 52.037 -0.027 0.000 0.627 90 A CB -1.174 17.779 19.000 -0.079 0.000 0.818 90 A HN 0.524 nan 8.150 nan 0.000 0.445 91 A N -0.442 122.139 122.820 -0.398 0.000 1.933 91 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 91 A C 2.241 179.805 177.584 -0.034 0.000 1.175 91 A CA 1.770 53.632 52.037 -0.292 0.000 0.628 91 A CB -0.483 18.165 19.000 -0.587 0.000 0.814 91 A HN 0.589 nan 8.150 nan 0.000 0.444 92 R N -0.461 119.993 120.500 -0.078 0.000 2.081 92 R HA -0.188 4.151 4.340 -0.002 0.000 0.235 92 R C 2.104 178.420 176.300 0.027 0.000 1.131 92 R CA 1.849 57.934 56.100 -0.025 0.000 0.960 92 R CB -0.251 30.020 30.300 -0.048 0.000 0.856 92 R HN 0.459 nan 8.270 nan 0.000 0.436 93 E N 0.617 120.842 120.200 0.042 0.000 2.077 93 E HA -0.196 4.154 4.350 -0.002 0.000 0.193 93 E C 1.823 178.481 176.600 0.097 0.000 0.989 93 E CA 1.169 57.611 56.400 0.069 0.000 0.800 93 E CB -0.317 29.433 29.700 0.085 0.000 0.746 93 E HN 0.309 nan 8.360 nan 0.000 0.452 94 L N 0.925 122.240 121.223 0.154 0.000 2.042 94 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 94 L C 2.464 179.409 176.870 0.124 0.000 1.076 94 L CA 2.140 57.078 54.840 0.164 0.000 0.749 94 L CB -0.584 41.647 42.059 0.288 0.000 0.893 94 L HN 0.104 nan 8.230 nan 0.000 0.432 95 R N -0.330 120.244 120.500 0.122 0.000 2.070 95 R HA -0.184 4.155 4.340 -0.002 0.000 0.232 95 R C 2.149 178.490 176.300 0.069 0.000 1.138 95 R CA 2.062 58.218 56.100 0.093 0.000 0.936 95 R CB -0.422 29.922 30.300 0.074 0.000 0.839 95 R HN 0.542 nan 8.270 nan 0.000 0.429 96 E N -0.174 120.059 120.200 0.055 0.000 2.085 96 E HA -0.239 4.110 4.350 -0.002 0.000 0.194 96 E C 1.981 178.608 176.600 0.045 0.000 0.994 96 E CA 1.475 57.900 56.400 0.043 0.000 0.801 96 E CB -0.042 29.677 29.700 0.033 0.000 0.743 96 E HN 0.358 nan 8.360 nan 0.000 0.453 97 E N 0.355 120.585 120.200 0.050 0.000 2.021 97 E HA -0.112 4.237 4.350 -0.002 0.000 0.189 97 E C 1.777 178.401 176.600 0.039 0.000 0.980 97 E CA 1.398 57.823 56.400 0.043 0.000 0.803 97 E CB 0.327 30.052 29.700 0.043 0.000 0.766 97 E HN 0.191 nan 8.360 nan 0.000 0.449 98 V N -2.953 116.985 119.914 0.039 0.000 3.319 98 V HA 0.499 4.618 4.120 -0.002 0.000 0.317 98 V C 1.003 177.144 176.094 0.079 0.000 1.411 98 V CA 0.104 62.425 62.300 0.034 0.000 1.112 98 V CB -0.156 31.644 31.823 -0.039 0.000 1.031 98 V HN 0.318 nan 8.190 nan 0.000 0.448 99 G N 1.424 110.273 108.800 0.081 0.000 2.323 99 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.292 99 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.292 99 G C -0.289 174.680 174.900 0.115 0.000 1.040 99 G CA 1.014 46.170 45.100 0.093 0.000 0.942 99 G HN 0.643 nan 8.290 nan 0.000 0.506 100 L N -1.195 120.102 121.223 0.123 0.000 2.381 100 L HA 0.671 5.011 4.340 -0.002 0.000 0.268 100 L C 0.116 177.078 176.870 0.153 0.000 0.997 100 L CA -0.876 54.050 54.840 0.142 0.000 0.818 100 L CB 2.302 44.456 42.059 0.159 0.000 1.310 100 L HN 0.238 nan 8.230 nan 0.000 0.416 101 Q N 1.264 121.155 119.800 0.151 0.000 2.342 101 Q HA 0.805 5.144 4.340 -0.002 0.000 0.267 101 Q C -1.306 174.804 176.000 0.182 0.000 1.038 101 Q CA -0.594 55.322 55.803 0.188 0.000 0.832 101 Q CB 2.711 31.534 28.738 0.142 0.000 1.323 101 Q HN 0.753 nan 8.270 nan 0.000 0.448 102 A N 1.165 124.151 122.820 0.276 0.000 2.371 102 A HA 0.461 4.780 4.320 -0.002 0.000 0.311 102 A C 0.359 178.103 177.584 0.267 0.000 1.068 102 A CA -0.309 51.811 52.037 0.139 0.000 0.744 102 A CB 1.417 20.284 19.000 -0.222 0.000 1.239 102 A HN 0.886 nan 8.150 nan 0.000 0.435 103 S N 0.902 116.684 115.700 0.135 0.000 2.414 103 S HA 0.045 4.514 4.470 -0.002 0.000 0.227 103 S C 0.675 175.387 174.600 0.187 0.000 1.022 103 S CA 1.281 59.575 58.200 0.157 0.000 0.958 103 S CB -0.171 63.080 63.200 0.085 0.000 0.797 103 S HN 0.675 nan 8.310 nan 0.000 0.493 104 T N 2.017 116.619 114.554 0.080 0.000 2.792 104 T HA 0.530 4.879 4.350 -0.002 0.000 0.280 104 T C -1.588 173.072 174.700 -0.067 0.000 0.990 104 T CA -0.379 61.763 62.100 0.070 0.000 0.960 104 T CB 0.730 69.603 68.868 0.008 0.000 0.939 104 T HN 0.421 nan 8.240 nan 0.000 0.439 105 W N 2.333 123.633 121.300 0.000 0.000 2.683 105 W HA 0.570 5.233 4.660 0.005 0.000 0.329 105 W C -0.001 176.544 176.519 0.044 0.000 1.037 105 W CA -0.640 56.711 57.345 0.009 0.000 1.232 105 W CB 1.373 30.793 29.460 -0.067 0.000 1.390 105 W HN 0.553 nan 8.180 nan 0.000 0.465 106 Q N 1.018 120.974 119.800 0.259 0.000 2.544 106 Q HA 0.665 5.004 4.340 -0.002 0.000 0.291 106 Q C -1.243 174.900 176.000 0.239 0.000 1.068 106 Q CA -1.396 54.527 55.803 0.200 0.000 0.785 106 Q CB 2.720 31.509 28.738 0.085 0.000 1.481 106 Q HN 0.111 nan 8.270 nan 0.000 0.430 107 V N 2.122 122.098 119.914 0.103 0.000 2.432 107 V HA 0.058 4.177 4.120 -0.002 0.000 0.275 107 V C 0.156 176.206 176.094 -0.074 0.000 1.043 107 V CA 0.112 62.371 62.300 -0.067 0.000 0.925 107 V CB 1.099 32.849 31.823 -0.121 0.000 0.985 107 V HN 0.676 nan 8.190 nan 0.000 0.466 108 L N 6.449 127.603 121.223 -0.116 0.000 2.265 108 L HA 0.523 4.863 4.340 -0.002 0.000 0.195 108 L C 0.400 177.214 176.870 -0.095 0.000 1.083 108 L CA 1.427 56.222 54.840 -0.075 0.000 0.798 108 L CB 0.713 42.741 42.059 -0.052 0.000 0.989 108 L HN 0.450 nan 8.230 nan 0.000 0.472 109 V N 0.182 120.006 119.914 -0.149 0.000 2.924 109 V HA 0.437 4.556 4.120 -0.002 0.000 0.300 109 V C -1.990 173.980 176.094 -0.205 0.000 1.227 109 V CA -0.865 61.354 62.300 -0.135 0.000 0.954 109 V CB 2.005 33.783 31.823 -0.075 0.000 1.055 109 V HN 0.260 nan 8.190 nan 0.000 0.429 110 D N 5.376 125.664 120.400 -0.187 0.000 2.185 110 D HA 0.698 5.337 4.640 -0.002 0.000 0.247 110 D C -0.501 175.755 176.300 -0.073 0.000 1.027 110 D CA 0.068 53.938 54.000 -0.217 0.000 0.861 110 D CB 2.003 42.673 40.800 -0.216 0.000 1.202 110 D HN 0.758 nan 8.370 nan 0.000 0.453 111 L N -1.439 119.767 121.223 -0.029 0.000 2.422 111 L HA 0.634 4.973 4.340 -0.002 0.000 0.264 111 L C -1.190 175.705 176.870 0.041 0.000 0.984 111 L CA -0.969 53.873 54.840 0.003 0.000 0.819 111 L CB 2.531 44.579 42.059 -0.019 0.000 1.330 111 L HN -0.126 nan 8.230 nan 0.000 0.410 112 D N 2.368 122.778 120.400 0.018 0.000 2.443 112 D HA 0.187 4.826 4.640 -0.002 0.000 0.221 112 D C 1.310 177.574 176.300 -0.060 0.000 1.097 112 D CA 0.105 54.100 54.000 -0.009 0.000 0.865 112 D CB 2.037 42.826 40.800 -0.017 0.000 1.034 112 D HN 0.853 nan 8.370 nan 0.000 0.511 113 T N 0.158 114.660 114.554 -0.087 0.000 2.607 113 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 113 T C 1.073 175.674 174.700 -0.166 0.000 1.049 113 T CA 0.862 62.892 62.100 -0.116 0.000 1.162 113 T CB 0.079 68.863 68.868 -0.140 0.000 0.863 113 T HN 0.297 nan 8.240 nan 0.000 0.424 114 A N 2.045 124.682 122.820 -0.305 0.000 3.105 114 A HA 0.662 4.981 4.320 -0.002 0.000 0.336 114 A C -1.752 175.562 177.584 -0.451 0.000 1.042 114 A CA -1.443 50.314 52.037 -0.466 0.000 0.851 114 A CB 0.822 19.201 19.000 -1.035 0.000 1.068 114 A HN 0.246 nan 8.150 nan 0.000 0.477 115 P HA -0.181 nan 4.420 nan 0.000 0.218 115 P C 1.692 178.917 177.300 -0.124 0.000 1.146 115 P CA 2.085 65.093 63.100 -0.153 0.000 0.820 115 P CB 0.334 31.983 31.700 -0.086 0.000 0.778 116 G N -1.546 107.209 108.800 -0.075 0.000 2.511 116 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.217 116 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.217 116 G C 0.747 175.729 174.900 0.137 0.000 1.133 116 G CA 0.469 45.601 45.100 0.053 0.000 0.792 116 G HN 0.421 nan 8.290 nan 0.000 0.539 117 F N -1.413 118.497 119.950 -0.067 0.000 2.974 117 F HA 0.572 5.098 4.527 -0.002 0.000 0.357 117 F C -0.072 175.669 175.800 -0.098 0.000 1.114 117 F CA -0.682 57.271 58.000 -0.077 0.000 1.099 117 F CB 0.253 39.202 39.000 -0.084 0.000 1.205 117 F HN 0.023 nan 8.300 nan 0.000 0.535 118 S N 0.882 116.289 115.700 -0.487 0.000 2.569 118 S HA 0.388 4.857 4.470 -0.002 0.000 0.280 118 S C -0.304 174.142 174.600 -0.256 0.000 1.111 118 S CA -0.148 57.833 58.200 -0.366 0.000 0.887 118 S CB 1.315 64.188 63.200 -0.545 0.000 1.095 118 S HN 0.325 nan 8.310 nan 0.000 0.476 119 D N 1.269 121.577 120.400 -0.154 0.000 2.340 119 D HA 0.072 4.711 4.640 -0.002 0.000 0.217 119 D C 0.425 176.666 176.300 -0.098 0.000 1.081 119 D CA -0.190 53.746 54.000 -0.108 0.000 0.842 119 D CB -0.164 40.601 40.800 -0.059 0.000 0.934 119 D HN 0.653 nan 8.370 nan 0.000 0.511 120 E N 0.422 120.529 120.200 -0.154 0.000 2.414 120 E HA 0.141 4.490 4.350 -0.002 0.000 0.263 120 E C -0.888 175.662 176.600 -0.083 0.000 1.000 120 E CA -0.006 56.296 56.400 -0.163 0.000 0.914 120 E CB 0.518 29.913 29.700 -0.509 0.000 0.948 120 E HN 0.057 nan 8.360 nan 0.000 0.444 121 S N 2.995 118.728 115.700 0.056 0.000 2.549 121 S HA 0.527 4.996 4.470 -0.002 0.000 0.280 121 S C -1.487 173.384 174.600 0.451 0.000 1.109 121 S CA -0.756 57.577 58.200 0.221 0.000 0.905 121 S CB 1.581 64.941 63.200 0.266 0.000 1.081 121 S HN 0.324 nan 8.310 nan 0.000 0.477 122 V N 4.302 124.421 119.914 0.341 0.000 2.588 122 V HA 0.584 4.703 4.120 -0.002 0.000 0.304 122 V C -0.132 175.878 176.094 -0.140 0.000 1.042 122 V CA -0.903 61.521 62.300 0.205 0.000 0.877 122 V CB 1.684 33.555 31.823 0.080 0.000 0.996 122 V HN 0.877 nan 8.190 nan 0.000 0.425 123 R N 3.578 123.754 120.500 -0.541 0.000 2.294 123 R HA 0.707 5.046 4.340 -0.002 0.000 0.319 123 R C -1.476 174.492 176.300 -0.554 0.000 0.984 123 R CA -0.327 55.221 56.100 -0.919 0.000 0.861 123 R CB 1.562 30.881 30.300 -1.636 0.000 1.104 123 R HN 0.529 nan 8.270 nan 0.000 0.451 124 V N 6.087 125.725 119.914 -0.460 0.000 2.370 124 V HA 0.324 4.443 4.120 -0.002 0.000 0.283 124 V C -0.714 175.197 176.094 -0.305 0.000 1.023 124 V CA -0.634 61.514 62.300 -0.253 0.000 0.857 124 V CB 0.746 32.491 31.823 -0.130 0.000 0.985 124 V HN 0.668 nan 8.190 nan 0.000 0.443 125 Y N 4.157 124.461 120.300 0.007 0.000 2.432 125 Y HA 0.650 5.198 4.550 -0.003 0.000 0.322 125 Y C -0.006 175.870 175.900 -0.040 0.000 1.246 125 Y CA -0.889 57.237 58.100 0.045 0.000 1.268 125 Y CB 1.464 40.074 38.460 0.249 0.000 1.276 125 Y HN 0.508 nan 8.280 nan 0.000 0.499 126 L N 2.276 123.559 121.223 0.099 0.000 2.316 126 L HA 0.798 5.137 4.340 -0.002 0.000 0.280 126 L C -0.806 175.938 176.870 -0.211 0.000 1.006 126 L CA -0.678 54.134 54.840 -0.047 0.000 0.836 126 L CB 0.500 42.545 42.059 -0.023 0.000 1.221 126 L HN 0.628 nan 8.230 nan 0.000 0.418 127 A N 3.390 125.965 122.820 -0.409 0.000 2.304 127 A HA 0.861 5.180 4.320 -0.002 0.000 0.323 127 A C -0.110 177.250 177.584 -0.374 0.000 1.195 127 A CA 0.060 51.648 52.037 -0.748 0.000 0.826 127 A CB 0.738 18.991 19.000 -1.244 0.000 1.184 127 A HN 0.787 nan 8.150 nan 0.000 0.496 128 T N -1.569 112.805 114.554 -0.299 0.000 2.864 128 T HA 0.717 5.066 4.350 -0.002 0.000 0.289 128 T C 0.464 175.111 174.700 -0.089 0.000 1.082 128 T CA -0.209 61.812 62.100 -0.132 0.000 1.009 128 T CB 1.222 70.043 68.868 -0.079 0.000 1.234 128 T HN 2.374 nan 8.240 nan 0.000 0.526 129 G N 1.019 109.799 108.800 -0.034 0.000 2.385 129 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.294 129 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.294 129 G C -0.291 174.614 174.900 0.009 0.000 1.070 129 G CA -0.067 45.030 45.100 -0.006 0.000 1.172 129 G HN 0.879 nan 8.290 nan 0.000 0.516 130 L N -0.353 120.881 121.223 0.018 0.000 2.375 130 L HA 0.798 5.137 4.340 -0.002 0.000 0.271 130 L C 0.713 177.617 176.870 0.057 0.000 1.107 130 L CA -0.885 53.986 54.840 0.051 0.000 0.806 130 L CB 1.431 43.547 42.059 0.096 0.000 1.146 130 L HN 0.364 nan 8.230 nan 0.000 0.447 131 R N 1.147 121.694 120.500 0.078 0.000 2.538 131 R HA 0.258 4.597 4.340 -0.002 0.000 0.292 131 R C -1.179 175.173 176.300 0.087 0.000 1.008 131 R CA -0.427 55.714 56.100 0.068 0.000 0.896 131 R CB 1.437 31.775 30.300 0.063 0.000 1.187 131 R HN 0.581 nan 8.270 nan 0.000 0.440 132 E N 3.979 124.226 120.200 0.079 0.000 2.104 132 E HA 0.185 4.534 4.350 -0.002 0.000 0.278 132 E C -0.001 176.643 176.600 0.074 0.000 1.127 132 E CA -0.449 56.006 56.400 0.092 0.000 0.897 132 E CB 0.819 30.569 29.700 0.083 0.000 1.043 132 E HN 0.423 nan 8.360 nan 0.000 0.410 133 V N 0.388 120.349 119.914 0.078 0.000 3.177 133 V HA 0.935 5.054 4.120 -0.002 0.000 0.319 133 V C 0.675 176.804 176.094 0.058 0.000 1.125 133 V CA 0.085 62.423 62.300 0.063 0.000 1.029 133 V CB 1.172 33.033 31.823 0.064 0.000 1.119 133 V HN 0.867 nan 8.190 nan 0.000 0.452 134 G N 0.505 109.332 108.800 0.047 0.000 2.508 134 G HA2 0.336 4.295 3.960 -0.002 0.000 0.220 134 G HA3 0.336 4.295 3.960 -0.002 0.000 0.220 134 G C -0.166 174.756 174.900 0.037 0.000 1.287 134 G CA 1.028 46.152 45.100 0.041 0.000 0.916 134 G HN 2.362 nan 8.290 nan 0.000 0.574 147 M N 0.512 120.199 119.600 0.145 0.000 2.704 147 M HA 1.029 5.508 4.480 -0.002 0.000 0.284 147 M C -0.274 176.202 176.300 0.294 0.000 1.275 147 M CA -0.420 55.011 55.300 0.219 0.000 0.811 147 M CB 1.356 34.015 32.600 0.099 0.000 1.741 147 M HN 1.347 nan 8.290 nan 0.000 0.458 148 G N -0.872 108.127 108.800 0.332 0.000 2.704 148 G HA2 0.617 4.576 3.960 -0.002 0.000 0.293 148 G HA3 0.617 4.576 3.960 -0.002 0.000 0.293 148 G C -2.670 172.226 174.900 -0.007 0.000 1.421 148 G CA -0.755 44.431 45.100 0.143 0.000 0.870 148 G HN 0.740 nan 8.290 nan 0.000 0.492 149 W N 0.278 121.487 121.300 -0.152 0.000 2.433 149 W HA 0.679 5.336 4.660 -0.006 0.000 0.315 149 W C -1.053 175.289 176.519 -0.294 0.000 1.087 149 W CA -0.329 56.966 57.345 -0.084 0.000 1.205 149 W CB 1.630 31.053 29.460 -0.062 0.000 1.288 149 W HN 0.368 nan 8.180 nan 0.000 0.504 150 Y N 3.322 123.719 120.300 0.162 0.000 2.391 150 Y HA 0.397 4.943 4.550 -0.008 0.000 0.341 150 Y C -2.106 173.836 175.900 0.070 0.000 0.965 150 Y CA -3.201 54.923 58.100 0.041 0.000 1.067 150 Y CB 1.294 39.703 38.460 -0.086 0.000 1.199 150 Y HN 0.142 nan 8.280 nan 0.000 0.450 151 P HA 0.162 nan 4.420 nan 0.000 0.268 151 P C 0.911 178.277 177.300 0.110 0.000 1.205 151 P CA 0.189 63.358 63.100 0.116 0.000 0.771 151 P CB 0.872 32.609 31.700 0.061 0.000 0.858 152 I N 2.050 122.683 120.570 0.104 0.000 2.194 152 I HA -0.345 3.824 4.170 -0.002 0.000 0.246 152 I C 2.103 178.228 176.117 0.013 0.000 1.093 152 I CA 2.033 63.384 61.300 0.084 0.000 1.355 152 I CB -0.675 37.405 38.000 0.133 0.000 1.046 152 I HN 0.410 nan 8.210 nan 0.000 0.413 153 A N 0.307 123.149 122.820 0.035 0.000 1.933 153 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 153 A C 2.206 179.721 177.584 -0.115 0.000 1.175 153 A CA 2.008 54.005 52.037 -0.066 0.000 0.628 153 A CB -0.495 18.535 19.000 0.050 0.000 0.814 153 A HN 0.414 nan 8.150 nan 0.000 0.444 154 E N 0.351 120.530 120.200 -0.036 0.000 2.072 154 E HA -0.047 4.302 4.350 -0.002 0.000 0.191 154 E C 2.028 178.581 176.600 -0.077 0.000 0.985 154 E CA 1.573 57.956 56.400 -0.029 0.000 0.801 154 E CB -0.514 29.212 29.700 0.042 0.000 0.750 154 E HN 0.450 nan 8.360 nan 0.000 0.452 155 A N 0.891 123.662 122.820 -0.081 0.000 1.908 155 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 155 A C 2.466 179.930 177.584 -0.200 0.000 1.181 155 A CA 2.284 54.209 52.037 -0.187 0.000 0.627 155 A CB -1.121 17.789 19.000 -0.151 0.000 0.818 155 A HN 0.392 nan 8.150 nan 0.000 0.445 156 A N -0.416 122.263 122.820 -0.234 0.000 1.933 156 A HA -0.175 4.145 4.320 -0.002 0.000 0.218 156 A C 2.254 179.703 177.584 -0.226 0.000 1.175 156 A CA 1.553 53.408 52.037 -0.304 0.000 0.628 156 A CB -0.442 18.151 19.000 -0.678 0.000 0.814 156 A HN 0.559 nan 8.150 nan 0.000 0.444 157 R N -0.924 119.461 120.500 -0.192 0.000 2.115 157 R HA -0.011 4.328 4.340 -0.002 0.000 0.226 157 R C 2.344 178.573 176.300 -0.117 0.000 1.100 157 R CA 1.137 57.158 56.100 -0.132 0.000 0.980 157 R CB -0.221 30.019 30.300 -0.100 0.000 0.875 157 R HN 0.491 nan 8.270 nan 0.000 0.445 158 R N 0.157 120.573 120.500 -0.141 0.000 2.120 158 R HA -0.070 4.269 4.340 -0.002 0.000 0.234 158 R C 2.220 178.446 176.300 -0.124 0.000 1.123 158 R CA 1.025 57.037 56.100 -0.147 0.000 0.975 158 R CB -0.253 29.905 30.300 -0.236 0.000 0.866 158 R HN 0.036 nan 8.270 nan 0.000 0.446 159 V N 1.088 120.925 119.914 -0.128 0.000 2.244 159 V HA -0.206 3.913 4.120 -0.002 0.000 0.244 159 V C 2.093 178.140 176.094 -0.078 0.000 1.042 159 V CA 1.379 63.620 62.300 -0.098 0.000 1.006 159 V CB -0.352 31.411 31.823 -0.099 0.000 0.641 159 V HN 0.305 nan 8.190 nan 0.000 0.446 160 L N 0.080 121.254 121.223 -0.082 0.000 2.549 160 L HA -0.049 4.290 4.340 -0.002 0.000 0.229 160 L C 2.238 179.075 176.870 -0.054 0.000 1.158 160 L CA 1.523 56.324 54.840 -0.064 0.000 0.842 160 L CB -1.071 40.948 42.059 -0.066 0.000 0.952 160 L HN 0.386 nan 8.230 nan 0.000 0.452 161 R N -0.662 119.802 120.500 -0.059 0.000 2.397 161 R HA 0.127 4.466 4.340 -0.002 0.000 0.241 161 R C 1.200 177.476 176.300 -0.040 0.000 0.914 161 R CA 0.686 56.758 56.100 -0.047 0.000 1.071 161 R CB 0.404 30.673 30.300 -0.052 0.000 1.116 161 R HN 0.278 nan 8.270 nan 0.000 0.524 162 G N 1.351 110.125 108.800 -0.044 0.000 2.148 162 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.254 162 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.254 162 G C 0.320 175.206 174.900 -0.023 0.000 0.981 162 G CA 0.597 45.675 45.100 -0.036 0.000 0.670 162 G HN 0.538 nan 8.290 nan 0.000 0.528 163 E N -0.794 119.387 120.200 -0.030 0.000 2.442 163 E HA 0.265 4.614 4.350 -0.002 0.000 0.195 163 E C 0.809 177.424 176.600 0.025 0.000 1.030 163 E CA 0.331 56.728 56.400 -0.004 0.000 0.869 163 E CB 0.535 30.201 29.700 -0.055 0.000 0.857 163 E HN 0.611 nan 8.360 nan 0.000 0.505 164 I N 1.517 122.075 120.570 -0.019 0.000 2.448 164 I HA 0.057 4.226 4.170 -0.002 0.000 0.281 164 I C 0.559 176.665 176.117 -0.018 0.000 1.027 164 I CA -0.359 60.941 61.300 0.000 0.000 1.111 164 I CB 1.878 39.835 38.000 -0.071 0.000 1.236 164 I HN -0.123 nan 8.210 nan 0.000 0.452 165 V N 1.517 121.422 119.914 -0.015 0.000 3.570 165 V HA 0.193 4.312 4.120 -0.002 0.000 0.257 165 V C 1.056 177.115 176.094 -0.058 0.000 1.272 165 V CA -0.110 62.154 62.300 -0.060 0.000 1.079 165 V CB -0.135 31.618 31.823 -0.116 0.000 0.829 165 V HN 0.786 nan 8.190 nan 0.000 0.454 166 N N 2.908 121.590 118.700 -0.030 0.000 2.301 166 N HA -0.099 4.641 4.740 -0.002 0.000 0.267 166 N C 1.571 177.078 175.510 -0.004 0.000 1.304 166 N CA 1.162 54.209 53.050 -0.004 0.000 0.851 166 N CB 1.515 40.018 38.487 0.027 0.000 1.070 166 N HN 0.645 nan 8.380 nan 0.000 0.483 167 S N 4.594 120.293 115.700 -0.001 0.000 2.400 167 S HA -0.160 4.309 4.470 -0.002 0.000 0.232 167 S C 1.954 176.550 174.600 -0.008 0.000 1.025 167 S CA 0.806 59.002 58.200 -0.008 0.000 0.993 167 S CB -0.261 62.936 63.200 -0.006 0.000 0.808 167 S HN 0.662 nan 8.310 nan 0.000 0.478 168 I N 1.999 122.569 120.570 0.001 0.000 2.286 168 I HA -0.048 4.121 4.170 -0.002 0.000 0.245 168 I C 3.076 179.192 176.117 -0.002 0.000 1.104 168 I CA 1.016 62.316 61.300 -0.000 0.000 1.397 168 I CB -0.637 37.372 38.000 0.016 0.000 1.072 168 I HN 0.433 nan 8.210 nan 0.000 0.417 169 A N 1.102 123.924 122.820 0.004 0.000 1.898 169 A HA -0.145 4.175 4.320 -0.002 0.000 0.216 169 A C 2.328 179.900 177.584 -0.020 0.000 1.181 169 A CA 1.342 53.378 52.037 -0.001 0.000 0.620 169 A CB -0.775 18.233 19.000 0.014 0.000 0.819 169 A HN 0.336 nan 8.150 nan 0.000 0.442 170 I N -0.235 120.322 120.570 -0.022 0.000 2.127 170 I HA -0.337 3.832 4.170 -0.002 0.000 0.241 170 I C 3.025 179.127 176.117 -0.026 0.000 1.075 170 I CA 1.234 62.515 61.300 -0.032 0.000 1.334 170 I CB -0.398 37.584 38.000 -0.031 0.000 1.040 170 I HN 0.388 nan 8.210 nan 0.000 0.405 171 A N 0.815 123.622 122.820 -0.021 0.000 1.858 171 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 171 A C 2.429 180.002 177.584 -0.018 0.000 1.190 171 A CA 2.057 54.082 52.037 -0.020 0.000 0.617 171 A CB -1.502 17.483 19.000 -0.025 0.000 0.827 171 A HN 0.475 nan 8.150 nan 0.000 0.443 172 G N -0.716 108.072 108.800 -0.020 0.000 2.421 172 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.216 172 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.216 172 G C 1.539 176.436 174.900 -0.004 0.000 1.171 172 G CA 1.249 46.340 45.100 -0.016 0.000 0.775 172 G HN 0.313 nan 8.290 nan 0.000 0.543 173 V N 1.082 120.988 119.914 -0.014 0.000 2.261 173 V HA -0.138 3.981 4.120 -0.002 0.000 0.246 173 V C 2.930 179.032 176.094 0.013 0.000 1.047 173 V CA 1.590 63.880 62.300 -0.017 0.000 1.015 173 V CB -0.494 31.293 31.823 -0.060 0.000 0.642 173 V HN 0.335 nan 8.190 nan 0.000 0.446 174 L N -0.164 121.061 121.223 0.004 0.000 2.131 174 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 174 L C 2.700 179.616 176.870 0.077 0.000 1.092 174 L CA 1.474 56.338 54.840 0.040 0.000 0.759 174 L CB -0.863 41.200 42.059 0.006 0.000 0.903 174 L HN 0.392 nan 8.230 nan 0.000 0.435 175 A N -0.390 122.456 122.820 0.044 0.000 1.873 175 A HA -0.169 4.150 4.320 -0.002 0.000 0.215 175 A C 2.373 179.992 177.584 0.057 0.000 1.186 175 A CA 1.706 53.770 52.037 0.044 0.000 0.616 175 A CB -0.884 18.124 19.000 0.015 0.000 0.823 175 A HN 0.179 nan 8.150 nan 0.000 0.442 176 V N -0.446 119.501 119.914 0.055 0.000 2.626 176 V HA -0.219 3.900 4.120 -0.002 0.000 0.252 176 V C 2.367 178.516 176.094 0.092 0.000 1.067 176 V CA 2.768 65.102 62.300 0.057 0.000 1.081 176 V CB -0.802 31.049 31.823 0.047 0.000 0.686 176 V HN 0.823 nan 8.190 nan 0.000 0.468 177 H N 0.762 119.835 119.070 0.006 0.000 2.326 177 H HA -0.009 4.540 4.556 -0.012 0.000 0.301 177 H C 2.130 177.471 175.328 0.021 0.000 1.081 177 H CA 2.004 58.055 56.048 0.005 0.000 1.334 177 H CB -0.374 29.379 29.762 -0.014 0.000 1.385 177 H HN 0.424 nan 8.280 nan 0.000 0.504 178 A N -0.074 122.745 122.820 -0.003 0.000 1.978 178 A HA -0.116 4.203 4.320 -0.002 0.000 0.220 178 A C 2.646 180.259 177.584 0.048 0.000 1.170 178 A CA 1.718 53.757 52.037 0.002 0.000 0.636 178 A CB -0.850 18.218 19.000 0.113 0.000 0.810 178 A HN 0.337 nan 8.150 nan 0.000 0.448 179 V N 0.312 120.246 119.914 0.032 0.000 2.323 179 V HA -0.194 3.925 4.120 -0.002 0.000 0.244 179 V C 2.971 179.062 176.094 -0.005 0.000 1.041 179 V CA 2.311 64.624 62.300 0.022 0.000 1.025 179 V CB -1.305 30.530 31.823 0.020 0.000 0.656 179 V HN 0.824 nan 8.190 nan 0.000 0.451 180 T N -1.177 113.364 114.554 -0.021 0.000 2.962 180 T HA -0.175 4.174 4.350 -0.002 0.000 0.270 180 T C 1.634 176.296 174.700 -0.064 0.000 1.088 180 T CA 1.765 63.850 62.100 -0.026 0.000 1.127 180 T CB -0.706 68.168 68.868 0.010 0.000 0.883 180 T HN 0.614 nan 8.240 nan 0.000 0.493 181 T N -2.265 112.212 114.554 -0.129 0.000 3.129 181 T HA 0.454 4.803 4.350 -0.002 0.000 0.251 181 T C 1.887 176.576 174.700 -0.018 0.000 1.117 181 T CA 0.488 62.519 62.100 -0.116 0.000 1.034 181 T CB -0.481 68.254 68.868 -0.221 0.000 0.968 181 T HN 0.923 nan 8.240 nan 0.000 0.526 182 G N 0.724 109.525 108.800 0.001 0.000 2.179 182 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.260 182 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.260 182 G C 0.332 175.253 174.900 0.035 0.000 0.977 182 G CA 0.233 45.340 45.100 0.012 0.000 0.641 182 G HN 0.521 nan 8.290 nan 0.000 0.533 183 F N 1.612 121.522 119.950 -0.068 0.000 2.259 183 F HA 0.547 5.072 4.527 -0.003 0.000 0.298 183 F C 1.419 177.195 175.800 -0.040 0.000 1.088 183 F CA 1.959 59.927 58.000 -0.053 0.000 1.358 183 F CB 0.125 39.088 39.000 -0.062 0.000 1.040 183 F HN 0.598 nan 8.300 nan 0.000 0.505 184 A N -0.335 122.501 122.820 0.026 0.000 2.566 184 A HA 0.639 4.958 4.320 -0.002 0.000 0.292 184 A C -1.273 176.298 177.584 -0.022 0.000 1.112 184 A CA -0.768 51.248 52.037 -0.035 0.000 0.707 184 A CB 1.283 20.330 19.000 0.080 0.000 1.302 184 A HN 0.091 nan 8.150 nan 0.000 0.409 185 Q N 0.233 120.013 119.800 -0.034 0.000 2.345 185 Q HA 0.528 4.867 4.340 -0.002 0.000 0.268 185 Q C -2.478 173.514 176.000 -0.013 0.000 1.054 185 Q CA -1.564 54.225 55.803 -0.024 0.000 0.835 185 Q CB 1.645 30.363 28.738 -0.034 0.000 1.339 185 Q HN 0.523 nan 8.270 nan 0.000 0.447 186 P HA 0.289 nan 4.420 nan 0.000 0.274 186 P C -0.578 176.720 177.300 -0.003 0.000 1.256 186 P CA -0.245 62.853 63.100 -0.003 0.000 0.795 186 P CB 0.870 32.572 31.700 0.003 0.000 1.038 187 R N 0.568 121.068 120.500 -0.001 0.000 2.902 187 R HA 0.533 4.872 4.340 -0.002 0.000 0.258 187 R C -2.470 173.844 176.300 0.023 0.000 1.071 187 R CA -2.073 54.029 56.100 0.003 0.000 1.024 187 R CB 0.755 31.049 30.300 -0.010 0.000 1.184 187 R HN 0.302 nan 8.270 nan 0.000 0.492 188 P HA 0.055 nan 4.420 nan 0.000 0.271 188 P C 0.446 177.778 177.300 0.054 0.000 1.216 188 P CA 0.036 63.158 63.100 0.037 0.000 0.776 188 P CB 0.547 32.263 31.700 0.026 0.000 0.881 189 L N 1.852 123.116 121.223 0.068 0.000 2.129 189 L HA -0.222 4.117 4.340 -0.002 0.000 0.212 189 L C 1.313 178.232 176.870 0.082 0.000 1.087 189 L CA 1.869 56.765 54.840 0.093 0.000 0.757 189 L CB -0.757 41.290 42.059 -0.020 0.000 0.896 189 L HN 0.494 nan 8.230 nan 0.000 0.434 190 D N -2.387 118.045 120.400 0.053 0.000 2.336 190 D HA -0.053 4.586 4.640 -0.002 0.000 0.229 190 D C 0.614 176.957 176.300 0.071 0.000 1.061 190 D CA -0.006 54.034 54.000 0.067 0.000 0.875 190 D CB -0.462 40.367 40.800 0.048 0.000 0.904 190 D HN -0.019 nan 8.370 nan 0.000 0.525 191 T N 1.676 116.265 114.554 0.059 0.000 2.934 191 T HA 0.005 4.354 4.350 -0.002 0.000 0.306 191 T C 0.383 175.133 174.700 0.082 0.000 1.042 191 T CA -0.218 61.911 62.100 0.048 0.000 1.145 191 T CB 0.433 69.310 68.868 0.014 0.000 0.982 191 T HN 0.402 nan 8.240 nan 0.000 0.544 192 E N 2.308 122.562 120.200 0.089 0.000 2.384 192 E HA 0.024 4.374 4.350 -0.002 0.000 0.266 192 E C -0.716 176.006 176.600 0.202 0.000 1.012 192 E CA -0.658 55.822 56.400 0.133 0.000 0.901 192 E CB 0.534 30.294 29.700 0.100 0.000 0.967 192 E HN 0.552 nan 8.360 nan 0.000 0.435 193 W N 6.831 128.143 121.300 0.021 0.000 2.309 193 W HA 0.301 4.962 4.660 0.001 0.000 0.332 193 W C 0.174 176.701 176.519 0.014 0.000 0.962 193 W CA -1.957 55.396 57.345 0.013 0.000 1.497 193 W CB -0.481 28.994 29.460 0.026 0.000 1.308 193 W HN 0.753 nan 8.180 nan 0.000 0.384 194 I N 2.634 123.369 120.570 0.274 0.000 2.151 194 I HA -0.297 3.872 4.170 -0.002 0.000 0.243 194 I C 1.184 177.296 176.117 -0.008 0.000 1.080 194 I CA 1.565 62.928 61.300 0.105 0.000 1.339 194 I CB -0.018 38.038 38.000 0.093 0.000 1.039 194 I HN 0.122 nan 8.210 nan 0.000 0.409 195 D N 0.872 121.263 120.400 -0.015 0.000 2.525 195 D HA 0.072 4.711 4.640 -0.002 0.000 0.229 195 D C 0.506 176.550 176.300 -0.426 0.000 1.202 195 D CA -0.151 53.767 54.000 -0.137 0.000 0.828 195 D CB -0.078 40.711 40.800 -0.019 0.000 1.008 195 D HN 0.232 nan 8.370 nan 0.000 0.493 196 R N 2.333 122.282 120.500 -0.918 0.000 2.480 196 R HA 0.092 4.432 4.340 -0.002 0.000 0.303 196 R C -2.394 173.543 176.300 -0.604 0.000 0.985 196 R CA -0.827 54.421 56.100 -1.420 0.000 1.051 196 R CB 0.333 29.732 30.300 -1.502 0.000 0.935 196 R HN -0.183 nan 8.270 nan 0.000 0.410 197 P HA 0.018 nan 4.420 nan 0.000 0.269 197 P C -0.221 177.021 177.300 -0.097 0.000 1.215 197 P CA 0.082 63.092 63.100 -0.150 0.000 0.780 197 P CB 1.080 32.773 31.700 -0.012 0.000 0.898 198 T N -2.774 111.759 114.554 -0.034 0.000 3.100 198 T HA 0.234 4.583 4.350 -0.002 0.000 0.255 198 T C 1.574 176.289 174.700 0.026 0.000 0.893 198 T CA 0.476 62.573 62.100 -0.005 0.000 0.882 198 T CB -0.708 68.139 68.868 -0.035 0.000 1.266 198 T HN 0.200 nan 8.240 nan 0.000 0.528 199 A N 1.710 124.548 122.820 0.029 0.000 1.859 199 A HA 0.030 4.349 4.320 -0.002 0.000 0.217 199 A C 1.917 179.540 177.584 0.064 0.000 1.198 199 A CA 1.885 53.947 52.037 0.041 0.000 0.629 199 A CB -1.287 17.741 19.000 0.047 0.000 0.830 199 A HN 0.442 nan 8.150 nan 0.000 0.446 200 F N 0.736 120.632 119.950 -0.090 0.000 2.171 200 F HA -0.040 4.487 4.527 -0.001 0.000 0.300 200 F C 2.556 178.268 175.800 -0.148 0.000 1.090 200 F CA 1.025 58.919 58.000 -0.177 0.000 1.293 200 F CB -0.467 38.325 39.000 -0.347 0.000 1.013 200 F HN 0.248 nan 8.300 nan 0.000 0.486 201 A N 0.124 122.958 122.820 0.024 0.000 1.933 201 A HA -0.031 4.289 4.320 -0.002 0.000 0.218 201 A C 2.396 179.955 177.584 -0.041 0.000 1.175 201 A CA 1.546 53.627 52.037 0.072 0.000 0.628 201 A CB -1.473 17.647 19.000 0.200 0.000 0.814 201 A HN 0.439 nan 8.150 nan 0.000 0.444 202 A N -0.223 122.572 122.820 -0.042 0.000 1.972 202 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 202 A C 2.221 179.746 177.584 -0.097 0.000 1.169 202 A CA 1.502 53.508 52.037 -0.051 0.000 0.635 202 A CB -0.422 18.560 19.000 -0.030 0.000 0.810 202 A HN 0.571 nan 8.150 nan 0.000 0.446 203 R N -1.442 118.954 120.500 -0.173 0.000 2.066 203 R HA -0.020 4.319 4.340 -0.002 0.000 0.232 203 R C 0.353 176.519 176.300 -0.224 0.000 1.131 203 R CA 0.930 56.898 56.100 -0.219 0.000 0.955 203 R CB -0.212 29.880 30.300 -0.347 0.000 0.851 203 R HN 0.469 nan 8.270 nan 0.000 0.432 204 R N -0.624 119.710 120.500 -0.278 0.000 3.405 204 R HA -0.178 4.162 4.340 -0.002 0.000 0.258 204 R C -0.350 175.840 176.300 -0.184 0.000 1.030 204 R CA 0.250 56.236 56.100 -0.189 0.000 0.691 204 R CB -1.790 28.450 30.300 -0.100 0.000 1.093 204 R HN 0.327 nan 8.270 nan 0.000 0.448 205 A N 1.584 124.243 122.820 -0.268 0.000 3.004 205 A HA 0.127 4.446 4.320 -0.002 0.000 0.252 205 A C 0.661 178.165 177.584 -0.133 0.000 1.802 205 A CA 0.561 52.483 52.037 -0.192 0.000 1.424 205 A CB -0.412 18.454 19.000 -0.223 0.000 1.005 205 A HN 0.529 nan 8.150 nan 0.000 0.631 206 E N -0.669 119.474 120.200 -0.095 0.000 2.413 206 E HA 0.746 5.095 4.350 -0.002 0.000 0.277 206 E C -0.212 176.362 176.600 -0.043 0.000 0.958 206 E CA -1.229 55.137 56.400 -0.056 0.000 0.779 206 E CB 1.111 30.790 29.700 -0.035 0.000 1.278 206 E HN 0.224 nan 8.360 nan 0.000 0.456 207 R N 0.000 120.482 120.500 -0.031 0.000 2.786 207 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 207 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 207 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535