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 1mr2_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 0.003 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 0.000 120.327 120.200 0.211 0.000 2.381 7 E HA 0.434 4.784 4.350 -0.001 0.000 0.286 7 E C -1.567 175.090 176.600 0.094 0.000 0.960 7 E CA -0.592 55.878 56.400 0.116 0.000 0.793 7 E CB 1.872 31.611 29.700 0.065 0.000 1.225 7 E HN 0.494 nan 8.360 nan 0.000 0.420 8 T N 5.775 120.369 114.554 0.068 0.000 2.738 8 T HA 0.158 4.508 4.350 -0.001 0.000 0.293 8 T C 1.318 176.042 174.700 0.039 0.000 0.913 8 T CA -0.318 61.812 62.100 0.050 0.000 1.103 8 T CB 0.080 68.969 68.868 0.035 0.000 0.880 8 T HN 0.369 nan 8.240 nan 0.000 0.526 9 I N 2.151 122.744 120.570 0.039 0.000 2.584 9 I HA 0.045 4.214 4.170 -0.001 0.000 0.255 9 I C 1.273 177.404 176.117 0.023 0.000 1.145 9 I CA 0.640 61.958 61.300 0.029 0.000 1.462 9 I CB -1.067 36.950 38.000 0.028 0.000 1.102 9 I HN 0.685 nan 8.210 nan 0.000 0.433 10 S N -1.056 114.659 115.700 0.025 0.000 2.570 10 S HA 0.454 4.923 4.470 -0.001 0.000 0.286 10 S C -0.651 173.962 174.600 0.022 0.000 1.143 10 S CA -0.792 57.421 58.200 0.021 0.000 0.921 10 S CB 1.650 64.861 63.200 0.019 0.000 1.108 10 S HN -0.027 nan 8.310 nan 0.000 0.456 11 S N 1.710 117.422 115.700 0.020 0.000 2.451 11 S HA 0.626 5.095 4.470 -0.001 0.000 0.301 11 S C -0.788 173.825 174.600 0.021 0.000 1.116 11 S CA -0.642 57.570 58.200 0.021 0.000 1.093 11 S CB 1.321 64.532 63.200 0.019 0.000 1.017 11 S HN 0.766 nan 8.310 nan 0.000 0.482 12 E N 2.023 122.238 120.200 0.026 0.000 2.244 12 E HA 0.266 4.615 4.350 -0.001 0.000 0.260 12 E C -1.208 175.414 176.600 0.036 0.000 0.884 12 E CA -0.469 55.947 56.400 0.027 0.000 0.777 12 E CB 1.107 30.823 29.700 0.027 0.000 1.197 12 E HN 0.438 nan 8.360 nan 0.000 0.416 13 T N 5.399 119.975 114.554 0.035 0.000 2.737 13 T HA 0.112 4.462 4.350 -0.001 0.000 0.296 13 T C 1.001 175.737 174.700 0.059 0.000 0.922 13 T CA -0.369 61.759 62.100 0.047 0.000 1.079 13 T CB 0.463 69.351 68.868 0.032 0.000 0.892 13 T HN 0.362 nan 8.240 nan 0.000 0.514 14 L N 2.398 123.673 121.223 0.086 0.000 2.168 14 L HA 0.282 4.621 4.340 -0.001 0.000 0.203 14 L C 0.788 177.763 176.870 0.175 0.000 1.078 14 L CA 1.231 56.136 54.840 0.108 0.000 0.780 14 L CB -0.610 41.512 42.059 0.104 0.000 0.939 14 L HN 0.760 nan 8.230 nan 0.000 0.451 15 H N -2.218 116.895 119.070 0.071 0.000 3.086 15 H HA 0.469 5.024 4.556 -0.001 0.000 0.353 15 H C -1.306 174.083 175.328 0.102 0.000 1.134 15 H CA -0.558 55.535 56.048 0.075 0.000 1.248 15 H CB 1.273 31.085 29.762 0.083 0.000 1.878 15 H HN -0.181 nan 8.280 nan 0.000 0.527 16 T N 4.007 118.185 114.554 -0.628 0.000 2.786 16 T HA 0.557 4.907 4.350 -0.001 0.000 0.283 16 T C 0.439 174.719 174.700 -0.700 0.000 0.992 16 T CA 0.016 61.884 62.100 -0.386 0.000 0.954 16 T CB 1.205 69.972 68.868 -0.168 0.000 0.934 16 T HN 0.761 nan 8.240 nan 0.000 0.440 17 G N 0.998 109.560 108.800 -0.396 0.000 2.890 17 G HA2 0.635 4.594 3.960 -0.001 0.000 0.189 17 G HA3 0.635 4.594 3.960 -0.001 0.000 0.189 17 G C 1.049 175.852 174.900 -0.160 0.000 1.342 17 G CA -0.073 44.845 45.100 -0.304 0.000 1.026 17 G HN 0.709 nan 8.290 nan 0.000 0.579 18 A N -0.716 121.976 122.820 -0.213 0.000 1.874 18 A HA 0.176 4.495 4.320 -0.001 0.000 0.214 18 A C 2.109 179.664 177.584 -0.047 0.000 1.189 18 A CA 1.817 53.805 52.037 -0.082 0.000 0.615 18 A CB -0.488 18.464 19.000 -0.080 0.000 0.830 18 A HN 0.927 nan 8.150 nan 0.000 0.443 19 I N -4.195 116.176 120.570 -0.332 0.000 4.154 19 I HA 0.492 4.661 4.170 -0.001 0.000 0.334 19 I C -0.104 175.393 176.117 -1.033 0.000 1.371 19 I CA -0.642 60.428 61.300 -0.383 0.000 1.110 19 I CB 0.637 38.553 38.000 -0.139 0.000 1.085 19 I HN 0.186 nan 8.210 nan 0.000 0.398 20 F N 0.751 120.081 119.950 -1.034 0.000 2.686 20 F HA 0.934 5.460 4.527 -0.001 0.000 0.311 20 F C -1.138 174.279 175.800 -0.638 0.000 1.128 20 F CA -1.594 55.656 58.000 -1.250 0.000 0.946 20 F CB 0.682 39.378 39.000 -0.506 0.000 1.336 20 F HN -0.092 nan 8.300 nan 0.000 0.457 21 A N 1.690 124.528 122.820 0.030 0.000 2.386 21 A HA 0.791 5.110 4.320 -0.001 0.000 0.311 21 A C -2.122 175.621 177.584 0.264 0.000 1.068 21 A CA -0.808 51.393 52.037 0.274 0.000 0.743 21 A CB 1.652 20.879 19.000 0.378 0.000 1.258 21 A HN 1.071 nan 8.150 nan 0.000 0.429 22 L N 1.630 123.013 121.223 0.266 0.000 2.295 22 L HA 0.767 5.106 4.340 -0.001 0.000 0.285 22 L C 0.086 177.036 176.870 0.134 0.000 1.035 22 L CA -0.079 54.877 54.840 0.193 0.000 0.806 22 L CB 1.075 43.268 42.059 0.222 0.000 1.214 22 L HN 0.801 nan 8.230 nan 0.000 0.426 23 R N 3.954 124.510 120.500 0.094 0.000 2.725 23 R HA 0.566 4.906 4.340 -0.001 0.000 0.277 23 R C -1.342 174.991 176.300 0.054 0.000 0.987 23 R CA -0.887 55.255 56.100 0.070 0.000 0.901 23 R CB 1.582 31.918 30.300 0.061 0.000 1.207 23 R HN 0.776 nan 8.270 nan 0.000 0.463 24 R N 3.084 123.611 120.500 0.045 0.000 2.439 24 R HA 0.295 4.634 4.340 -0.001 0.000 0.310 24 R C -1.499 174.820 176.300 0.031 0.000 0.955 24 R CA -0.507 55.614 56.100 0.036 0.000 0.853 24 R CB 1.135 31.455 30.300 0.033 0.000 1.171 24 R HN 0.596 nan 8.270 nan 0.000 0.449 25 D N 2.641 123.058 120.400 0.029 0.000 2.350 25 D HA 0.273 4.913 4.640 -0.001 0.000 0.238 25 D C -0.563 175.755 176.300 0.031 0.000 0.989 25 D CA -0.577 53.439 54.000 0.028 0.000 0.921 25 D CB 1.854 42.669 40.800 0.025 0.000 1.297 25 D HN 0.325 nan 8.370 nan 0.000 0.490 26 Q N 0.457 120.278 119.800 0.034 0.000 2.282 26 Q HA 0.602 4.941 4.340 -0.001 0.000 0.260 26 Q C -0.403 175.629 176.000 0.054 0.000 0.964 26 Q CA -0.811 55.016 55.803 0.040 0.000 0.880 26 Q CB 2.318 31.075 28.738 0.033 0.000 1.286 26 Q HN 0.219 nan 8.270 nan 0.000 0.445 27 V N 1.044 121.003 119.914 0.075 0.000 3.126 27 V HA 0.630 4.750 4.120 -0.001 0.000 0.314 27 V C 0.393 176.575 176.094 0.146 0.000 1.138 27 V CA -1.110 61.261 62.300 0.119 0.000 1.034 27 V CB 1.884 33.794 31.823 0.144 0.000 1.075 27 V HN 0.893 nan 8.190 nan 0.000 0.442 35 V N 0.983 120.934 119.914 0.063 0.000 3.048 35 V HA 0.680 4.800 4.120 -0.001 0.000 0.303 35 V C -0.683 175.442 176.094 0.050 0.000 1.214 35 V CA -0.404 61.933 62.300 0.061 0.000 0.984 35 V CB 1.966 33.843 31.823 0.089 0.000 1.054 35 V HN 0.678 nan 8.190 nan 0.000 0.430 36 T N 4.509 119.085 114.554 0.037 0.000 2.799 36 T HA 0.667 5.017 4.350 -0.001 0.000 0.286 36 T C -0.373 174.343 174.700 0.027 0.000 0.973 36 T CA -0.469 61.649 62.100 0.030 0.000 1.035 36 T CB 0.646 69.527 68.868 0.022 0.000 0.932 36 T HN 0.697 nan 8.240 nan 0.000 0.469 37 R N 3.079 123.595 120.500 0.026 0.000 2.473 37 R HA 0.273 4.613 4.340 -0.001 0.000 0.303 37 R C -0.685 175.631 176.300 0.027 0.000 1.002 37 R CA -0.500 55.614 56.100 0.022 0.000 0.884 37 R CB 1.593 31.899 30.300 0.009 0.000 1.173 37 R HN 0.701 nan 8.270 nan 0.000 0.464 38 E N 2.143 122.363 120.200 0.034 0.000 2.167 38 E HA 0.326 4.676 4.350 -0.001 0.000 0.284 38 E C -0.459 176.180 176.600 0.065 0.000 1.016 38 E CA -0.526 55.899 56.400 0.042 0.000 0.817 38 E CB 1.989 31.708 29.700 0.031 0.000 1.080 38 E HN 0.110 nan 8.360 nan 0.000 0.397 39 V N 3.662 123.610 119.914 0.056 0.000 2.555 39 V HA 0.238 4.358 4.120 -0.001 0.000 0.302 39 V C -0.190 175.934 176.094 0.050 0.000 1.038 39 V CA -0.898 61.431 62.300 0.049 0.000 0.887 39 V CB 2.002 33.836 31.823 0.018 0.000 0.991 39 V HN 0.400 nan 8.190 nan 0.000 0.434 40 V N 4.017 123.947 119.914 0.026 0.000 2.318 40 V HA 0.283 4.402 4.120 -0.001 0.000 0.271 40 V C 0.290 176.361 176.094 -0.039 0.000 1.030 40 V CA -0.545 61.739 62.300 -0.028 0.000 0.844 40 V CB 0.830 32.582 31.823 -0.118 0.000 1.015 40 V HN 0.906 nan 8.190 nan 0.000 0.460 41 E N 4.405 124.614 120.200 0.016 0.000 2.324 41 E HA 0.220 4.570 4.350 -0.001 0.000 0.271 41 E C -0.366 176.190 176.600 -0.073 0.000 1.028 41 E CA 0.010 56.427 56.400 0.028 0.000 0.890 41 E CB 0.717 30.494 29.700 0.129 0.000 1.004 41 E HN 0.619 nan 8.360 nan 0.000 0.431 42 H N 2.712 121.704 119.070 -0.130 0.000 2.771 42 H HA 0.159 4.715 4.556 -0.001 0.000 0.367 42 H C 0.127 175.441 175.328 -0.024 0.000 1.172 42 H CA -0.704 55.244 56.048 -0.166 0.000 1.186 42 H CB 0.988 30.707 29.762 -0.071 0.000 1.790 42 H HN 0.466 nan 8.280 nan 0.000 0.556 43 F N 1.273 121.141 119.950 -0.136 0.000 2.146 43 F HA 0.090 4.617 4.527 -0.001 0.000 0.298 43 F C 1.665 177.604 175.800 0.231 0.000 1.096 43 F CA 1.798 59.867 58.000 0.114 0.000 1.275 43 F CB -0.275 38.748 39.000 0.039 0.000 1.008 43 F HN 0.870 nan 8.300 nan 0.000 0.480 44 G N -0.833 108.381 108.800 0.690 0.000 2.570 44 G HA2 0.423 4.383 3.960 -0.001 0.000 0.686 44 G HA3 0.423 4.383 3.960 -0.001 0.000 0.686 44 G C -1.312 173.870 174.900 0.470 0.000 1.257 44 G CA -0.654 44.725 45.100 0.465 0.000 0.846 44 G HN 0.764 nan 8.290 nan 0.000 0.627 45 A N -1.184 121.896 122.820 0.433 0.000 2.583 45 A HA 1.108 5.428 4.320 -0.001 0.000 0.289 45 A C -0.214 177.536 177.584 0.277 0.000 1.151 45 A CA 0.171 52.401 52.037 0.323 0.000 0.695 45 A CB 1.664 20.807 19.000 0.239 0.000 1.290 45 A HN 2.485 nan 8.150 nan 0.000 0.419 46 V N -2.695 117.340 119.914 0.201 0.000 2.709 46 V HA 0.964 5.084 4.120 -0.001 0.000 0.308 46 V C -0.132 176.060 176.094 0.164 0.000 1.062 46 V CA -0.211 62.193 62.300 0.172 0.000 0.901 46 V CB 0.863 32.858 31.823 0.288 0.000 1.003 46 V HN 2.173 nan 8.190 nan 0.000 0.425 47 A N 4.150 127.056 122.820 0.143 0.000 2.423 47 A HA 1.024 5.343 4.320 -0.001 0.000 0.304 47 A C -1.169 176.533 177.584 0.196 0.000 1.104 47 A CA -0.782 51.334 52.037 0.132 0.000 0.757 47 A CB 1.675 20.712 19.000 0.061 0.000 1.313 47 A HN 0.967 nan 8.150 nan 0.000 0.423 48 I N 0.317 120.981 120.570 0.158 0.000 2.498 48 I HA 0.420 4.589 4.170 -0.001 0.000 0.290 48 I C -0.598 175.543 176.117 0.040 0.000 1.032 48 I CA -0.500 60.891 61.300 0.152 0.000 1.073 48 I CB 2.119 40.221 38.000 0.170 0.000 1.251 48 I HN 0.208 nan 8.210 nan 0.000 0.426 49 V N 5.398 125.317 119.914 0.008 0.000 2.259 49 V HA 0.600 4.719 4.120 -0.001 0.000 0.267 49 V C 0.399 176.453 176.094 -0.066 0.000 1.051 49 V CA -0.625 61.660 62.300 -0.025 0.000 0.830 49 V CB 0.925 32.742 31.823 -0.011 0.000 1.080 49 V HN 0.839 nan 8.190 nan 0.000 0.467 50 A N 6.638 129.409 122.820 -0.081 0.000 2.391 50 A HA 0.641 4.960 4.320 -0.001 0.000 0.316 50 A C -0.108 177.492 177.584 0.027 0.000 1.381 50 A CA -0.255 51.732 52.037 -0.084 0.000 0.998 50 A CB 0.133 19.086 19.000 -0.079 0.000 1.147 50 A HN 0.858 nan 8.150 nan 0.000 0.545 51 M N 4.211 123.827 119.600 0.027 0.000 2.157 51 M HA 0.343 4.822 4.480 -0.001 0.000 0.354 51 M C -0.475 175.887 176.300 0.104 0.000 1.170 51 M CA -0.705 54.652 55.300 0.095 0.000 1.060 51 M CB 0.685 33.314 32.600 0.048 0.000 1.615 51 M HN 0.791 nan 8.290 nan 0.000 0.460 52 D N 3.436 123.937 120.400 0.168 0.000 2.451 52 D HA 0.220 4.859 4.640 -0.001 0.000 0.259 52 D C 0.819 177.130 176.300 0.018 0.000 1.201 52 D CA 0.377 54.421 54.000 0.073 0.000 1.028 52 D CB 0.067 40.857 40.800 -0.016 0.000 1.095 52 D HN 0.702 nan 8.370 nan 0.000 0.539 53 D N -0.739 119.651 120.400 -0.018 0.000 2.271 53 D HA -0.179 4.460 4.640 -0.001 0.000 0.207 53 D C 1.024 177.312 176.300 -0.020 0.000 0.983 53 D CA 1.091 55.079 54.000 -0.021 0.000 0.878 53 D CB -0.561 nan 40.800 nan 0.000 0.920 53 D HN 0.410 nan 8.370 nan 0.000 0.479 54 N N -0.729 117.954 118.700 -0.028 0.000 2.214 54 N HA 0.328 5.067 4.740 -0.001 0.000 0.214 54 N C 1.335 176.851 175.510 0.011 0.000 1.132 54 N CA 0.745 53.782 53.050 -0.021 0.000 0.856 54 N CB 1.239 39.696 38.487 -0.051 0.000 1.020 54 N HN 0.528 nan 8.380 nan 0.000 0.509 55 G N 1.256 110.077 108.800 0.036 0.000 2.160 55 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.244 55 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.244 55 G C -0.271 174.695 174.900 0.109 0.000 1.022 55 G CA -0.296 44.843 45.100 0.065 0.000 0.741 55 G HN 0.274 nan 8.290 nan 0.000 0.508 56 N N -0.006 118.789 118.700 0.158 0.000 2.430 56 N HA 0.789 5.528 4.740 -0.001 0.000 0.298 56 N C 0.340 176.117 175.510 0.445 0.000 1.130 56 N CA -0.048 53.178 53.050 0.293 0.000 0.894 56 N CB 1.981 40.661 38.487 0.322 0.000 1.209 56 N HN 0.713 nan 8.380 nan 0.000 0.503 57 I N -2.352 118.446 120.570 0.381 0.000 2.730 57 I HA 0.651 4.820 4.170 -0.001 0.000 0.298 57 I C -2.880 173.106 176.117 -0.219 0.000 1.089 57 I CA -2.394 58.977 61.300 0.117 0.000 1.041 57 I CB 3.063 41.088 38.000 0.041 0.000 1.235 57 I HN 0.196 nan 8.210 nan 0.000 0.423 58 P HA 0.454 nan 4.420 nan 0.000 0.288 58 P C -1.411 175.720 177.300 -0.281 0.000 1.267 58 P CA -0.426 62.121 63.100 -0.921 0.000 0.815 58 P CB 1.798 32.771 31.700 -1.213 0.000 0.989 59 M N 2.064 121.639 119.600 -0.042 0.000 2.446 59 M HA 0.364 4.843 4.480 -0.001 0.000 0.294 59 M C -0.212 176.300 176.300 0.353 0.000 1.158 59 M CA -1.135 54.258 55.300 0.155 0.000 0.899 59 M CB 2.928 35.605 32.600 0.129 0.000 1.687 59 M HN 0.122 nan 8.290 nan 0.000 0.455 60 V N -0.178 119.889 119.914 0.255 0.000 2.713 60 V HA 0.525 4.644 4.120 -0.001 0.000 0.307 60 V C -1.472 174.606 176.094 -0.026 0.000 1.052 60 V CA -0.632 61.760 62.300 0.152 0.000 0.967 60 V CB 1.649 33.507 31.823 0.057 0.000 1.019 60 V HN 0.796 nan 8.190 nan 0.000 0.459 61 Y N 3.148 123.154 120.300 -0.491 0.000 2.491 61 Y HA 0.563 5.115 4.550 0.002 0.000 0.334 61 Y C 0.006 175.677 175.900 -0.381 0.000 0.969 61 Y CA -0.430 57.140 58.100 -0.883 0.000 1.241 61 Y CB 1.077 38.791 38.460 -1.244 0.000 1.105 61 Y HN 0.931 nan 8.280 nan 0.000 0.503 62 Q N 4.814 124.368 119.800 -0.410 0.000 2.342 62 Q HA 0.279 4.619 4.340 -0.001 0.000 0.267 62 Q C -1.658 174.180 176.000 -0.270 0.000 1.038 62 Q CA -1.098 54.552 55.803 -0.255 0.000 0.832 62 Q CB 1.569 30.243 28.738 -0.108 0.000 1.323 62 Q HN 0.700 nan 8.270 nan 0.000 0.448 63 Y N 3.532 123.680 120.300 -0.253 0.000 2.465 63 Y HA 0.213 4.762 4.550 -0.001 0.000 0.331 63 Y C -0.844 175.013 175.900 -0.071 0.000 1.102 63 Y CA 0.054 58.046 58.100 -0.180 0.000 1.358 63 Y CB 0.590 38.977 38.460 -0.123 0.000 1.213 63 Y HN 0.477 nan 8.280 nan 0.000 0.525 64 R N 6.241 126.306 120.500 -0.724 0.000 2.272 64 R HA 0.077 4.416 4.340 -0.001 0.000 0.323 64 R C 1.115 176.995 176.300 -0.700 0.000 1.002 64 R CA -0.282 55.532 56.100 -0.476 0.000 0.900 64 R CB 0.035 30.259 30.300 -0.128 0.000 1.151 64 R HN 0.995 nan 8.270 nan 0.000 0.507 65 H N 2.176 120.885 119.070 -0.601 0.000 2.390 65 H HA -0.171 4.384 4.556 -0.001 0.000 0.298 65 H C 0.772 175.938 175.328 -0.270 0.000 1.106 65 H CA 2.537 58.401 56.048 -0.305 0.000 1.297 65 H CB 0.689 30.455 29.762 0.006 0.000 1.375 65 H HN 0.514 nan 8.280 nan 0.000 0.509 66 T N -1.478 112.804 114.554 -0.453 0.000 2.822 66 T HA -0.208 4.142 4.350 -0.001 0.000 0.270 66 T C 1.244 175.485 174.700 -0.764 0.000 1.064 66 T CA 1.575 63.276 62.100 -0.664 0.000 1.131 66 T CB -0.529 67.880 68.868 -0.765 0.000 0.858 66 T HN 0.418 nan 8.240 nan 0.000 0.483 67 Y N 0.814 120.975 120.300 -0.232 0.000 2.445 67 Y HA 0.515 5.065 4.550 0.000 0.000 0.247 67 Y C 1.924 177.726 175.900 -0.164 0.000 1.129 67 Y CA -0.926 57.069 58.100 -0.175 0.000 1.251 67 Y CB -0.001 38.370 38.460 -0.149 0.000 1.176 67 Y HN 0.340 nan 8.280 nan 0.000 0.522 68 G N 1.731 110.448 108.800 -0.138 0.000 2.221 68 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.265 68 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.265 68 G C 0.180 175.133 174.900 0.088 0.000 1.041 68 G CA 0.600 45.709 45.100 0.015 0.000 0.807 68 G HN 0.527 nan 8.290 nan 0.000 0.502 69 R N -2.447 117.973 120.500 -0.133 0.000 2.741 69 R HA 0.674 5.014 4.340 -0.001 0.000 0.274 69 R C -0.646 175.549 176.300 -0.175 0.000 1.029 69 R CA -1.289 54.810 56.100 -0.001 0.000 0.880 69 R CB 0.903 31.221 30.300 0.030 0.000 1.264 69 R HN 0.123 nan 8.270 nan 0.000 0.465 70 R N 0.643 121.030 120.500 -0.188 0.000 2.410 70 R HA 0.525 4.864 4.340 -0.001 0.000 0.288 70 R C -0.491 175.521 176.300 -0.480 0.000 1.051 70 R CA -0.500 55.269 56.100 -0.551 0.000 1.021 70 R CB 0.941 30.489 30.300 -1.253 0.000 1.032 70 R HN 0.358 nan 8.270 nan 0.000 0.481 71 L N 1.361 122.323 121.223 -0.435 0.000 2.354 71 L HA 0.457 4.796 4.340 -0.001 0.000 0.264 71 L C -0.895 175.889 176.870 -0.144 0.000 1.008 71 L CA -0.919 53.825 54.840 -0.161 0.000 0.819 71 L CB 1.729 43.743 42.059 -0.075 0.000 1.339 71 L HN 0.504 nan 8.230 nan 0.000 0.420 72 W N 1.717 123.101 121.300 0.140 0.000 2.322 72 W HA 0.424 5.092 4.660 0.013 0.000 0.307 72 W C 0.017 176.537 176.519 0.001 0.000 1.220 72 W CA -0.026 57.384 57.345 0.108 0.000 1.210 72 W CB 1.042 30.503 29.460 0.001 0.000 1.223 72 W HN 0.379 nan 8.180 nan 0.000 0.511 73 E N 2.119 122.442 120.200 0.205 0.000 2.456 73 E HA 0.518 4.868 4.350 -0.001 0.000 0.276 73 E C -1.087 175.566 176.600 0.088 0.000 0.981 73 E CA -1.224 55.239 56.400 0.105 0.000 0.814 73 E CB 1.677 31.410 29.700 0.054 0.000 1.382 73 E HN 0.185 nan 8.360 nan 0.000 0.459 74 L N 1.188 122.441 121.223 0.050 0.000 2.421 74 L HA 0.407 4.747 4.340 -0.001 0.000 0.263 74 L C -2.216 174.681 176.870 0.044 0.000 1.122 74 L CA -2.058 52.803 54.840 0.034 0.000 0.804 74 L CB 0.293 42.366 42.059 0.024 0.000 1.150 74 L HN 0.188 nan 8.230 nan 0.000 0.457 75 P HA 0.185 nan 4.420 nan 0.000 0.267 75 P C -1.090 176.256 177.300 0.078 0.000 1.205 75 P CA 0.171 63.303 63.100 0.053 0.000 0.765 75 P CB 0.887 32.616 31.700 0.047 0.000 0.828 76 A N 2.786 125.652 122.820 0.078 0.000 2.606 76 A HA 0.860 5.179 4.320 -0.001 0.000 0.293 76 A C -0.718 176.921 177.584 0.091 0.000 1.082 76 A CA -0.320 51.773 52.037 0.094 0.000 0.685 76 A CB 1.793 20.845 19.000 0.086 0.000 1.284 76 A HN 0.560 nan 8.150 nan 0.000 0.408 77 G N -0.317 108.546 108.800 0.105 0.000 2.690 77 G HA2 0.587 4.547 3.960 -0.001 0.000 0.293 77 G HA3 0.587 4.547 3.960 -0.001 0.000 0.293 77 G C -1.106 173.865 174.900 0.119 0.000 1.399 77 G CA -0.734 44.422 45.100 0.093 0.000 0.890 77 G HN 0.739 nan 8.290 nan 0.000 0.485 78 L N 0.204 121.489 121.223 0.104 0.000 2.418 78 L HA 0.341 4.681 4.340 -0.001 0.000 0.265 78 L C 0.711 177.594 176.870 0.021 0.000 1.143 78 L CA -0.637 54.280 54.840 0.127 0.000 0.809 78 L CB 1.137 43.265 42.059 0.114 0.000 1.124 78 L HN 0.310 nan 8.230 nan 0.000 0.456 79 L N 2.309 123.555 121.223 0.039 0.000 2.873 79 L HA 0.018 4.358 4.340 -0.001 0.000 0.236 79 L C 0.571 177.153 176.870 -0.480 0.000 1.375 79 L CA -0.172 54.635 54.840 -0.055 0.000 1.239 79 L CB -0.623 41.512 42.059 0.127 0.000 1.603 79 L HN 0.700 nan 8.230 nan 0.000 0.430 80 D N -1.548 118.451 120.400 -0.668 0.000 2.349 80 D HA -0.065 4.574 4.640 -0.001 0.000 0.224 80 D C 0.649 176.631 176.300 -0.530 0.000 1.029 80 D CA 0.144 53.468 54.000 -1.126 0.000 0.879 80 D CB 0.103 40.494 40.800 -0.682 0.000 0.906 80 D HN 0.083 nan 8.370 nan 0.000 0.528 81 V N 1.327 121.061 119.914 -0.299 0.000 2.299 81 V HA 0.474 4.594 4.120 -0.001 0.000 0.255 81 V C 0.761 176.786 176.094 -0.114 0.000 1.100 81 V CA -1.076 61.128 62.300 -0.160 0.000 0.938 81 V CB -0.331 31.427 31.823 -0.108 0.000 1.139 81 V HN 0.372 nan 8.190 nan 0.000 0.490 82 A N 4.128 126.894 122.820 -0.089 0.000 2.580 82 A HA 0.415 4.735 4.320 -0.001 0.000 0.244 82 A C 1.695 179.264 177.584 -0.025 0.000 1.045 82 A CA 0.867 52.884 52.037 -0.033 0.000 0.761 82 A CB -0.515 18.480 19.000 -0.009 0.000 0.962 82 A HN 2.051 nan 8.150 nan 0.000 0.512 83 G N 1.297 110.092 108.800 -0.008 0.000 2.184 83 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.264 83 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.264 83 G C 0.237 175.129 174.900 -0.013 0.000 0.975 83 G CA 0.702 45.798 45.100 -0.006 0.000 0.642 83 G HN 1.152 nan 8.290 nan 0.000 0.536 84 E N 1.572 121.756 120.200 -0.026 0.000 2.259 84 E HA 0.439 4.788 4.350 -0.001 0.000 0.281 84 E C -2.152 174.433 176.600 -0.025 0.000 1.037 84 E CA -2.066 54.308 56.400 -0.044 0.000 0.854 84 E CB 0.764 30.425 29.700 -0.066 0.000 1.051 84 E HN 0.139 nan 8.360 nan 0.000 0.409 85 P HA -0.021 nan 4.420 nan 0.000 0.262 85 P C -2.281 175.017 177.300 -0.003 0.000 1.182 85 P CA -0.810 62.292 63.100 0.003 0.000 0.761 85 P CB 0.443 32.113 31.700 -0.050 0.000 0.795 86 P HA -0.254 nan 4.420 nan 0.000 0.217 86 P C 1.198 178.546 177.300 0.079 0.000 1.158 86 P CA 1.780 65.025 63.100 0.240 0.000 0.887 86 P CB -0.424 31.570 31.700 0.489 0.000 0.792 87 H N -2.139 116.844 119.070 -0.145 0.000 2.524 87 H HA 0.010 4.565 4.556 -0.001 0.000 0.282 87 H C 1.799 176.735 175.328 -0.653 0.000 1.016 87 H CA 0.398 56.034 56.048 -0.686 0.000 1.270 87 H CB -0.952 28.358 29.762 -0.754 0.000 1.394 87 H HN 0.039 nan 8.280 nan 0.000 0.568 88 L N 0.888 121.637 121.223 -0.790 0.000 2.044 88 L HA -0.059 4.280 4.340 -0.001 0.000 0.205 88 L C 2.169 178.814 176.870 -0.375 0.000 1.075 88 L CA 1.842 56.301 54.840 -0.635 0.000 0.747 88 L CB -0.766 41.017 42.059 -0.459 0.000 0.903 88 L HN 0.355 nan 8.230 nan 0.000 0.435 89 T N -0.025 114.386 114.554 -0.238 0.000 2.720 89 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 89 T C 1.892 176.528 174.700 -0.106 0.000 1.037 89 T CA 1.433 63.462 62.100 -0.119 0.000 1.144 89 T CB -0.570 68.282 68.868 -0.028 0.000 0.864 89 T HN 0.508 nan 8.240 nan 0.000 0.444 90 A N 1.340 124.067 122.820 -0.155 0.000 1.933 90 A HA 0.167 4.486 4.320 -0.001 0.000 0.218 90 A C 2.618 180.156 177.584 -0.077 0.000 1.175 90 A CA 1.785 53.777 52.037 -0.074 0.000 0.628 90 A CB -1.004 17.904 19.000 -0.153 0.000 0.814 90 A HN 0.517 nan 8.150 nan 0.000 0.444 91 A N -0.945 121.620 122.820 -0.425 0.000 1.969 91 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 91 A C 2.263 179.830 177.584 -0.028 0.000 1.169 91 A CA 1.350 53.229 52.037 -0.263 0.000 0.635 91 A CB -0.424 18.235 19.000 -0.568 0.000 0.810 91 A HN 0.434 nan 8.150 nan 0.000 0.445 92 R N -0.544 119.908 120.500 -0.081 0.000 2.073 92 R HA -0.109 4.231 4.340 -0.001 0.000 0.229 92 R C 2.043 178.355 176.300 0.021 0.000 1.120 92 R CA 1.674 57.755 56.100 -0.031 0.000 0.967 92 R CB -0.180 30.085 30.300 -0.059 0.000 0.862 92 R HN 0.529 nan 8.270 nan 0.000 0.436 93 E N 0.732 120.953 120.200 0.035 0.000 2.106 93 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 93 E C 1.856 178.509 176.600 0.089 0.000 0.984 93 E CA 0.702 57.139 56.400 0.061 0.000 0.806 93 E CB -0.280 29.464 29.700 0.073 0.000 0.750 93 E HN 0.167 nan 8.360 nan 0.000 0.458 94 L N 0.717 122.025 121.223 0.141 0.000 2.046 94 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 94 L C 2.377 179.317 176.870 0.118 0.000 1.077 94 L CA 1.922 56.855 54.840 0.155 0.000 0.747 94 L CB -0.410 41.813 42.059 0.274 0.000 0.896 94 L HN 0.041 nan 8.230 nan 0.000 0.432 95 R N -0.444 120.125 120.500 0.115 0.000 2.062 95 R HA -0.150 4.189 4.340 -0.001 0.000 0.231 95 R C 2.151 178.492 176.300 0.068 0.000 1.136 95 R CA 1.909 58.063 56.100 0.090 0.000 0.948 95 R CB -0.236 30.108 30.300 0.073 0.000 0.845 95 R HN 0.546 nan 8.270 nan 0.000 0.430 96 E N -0.386 119.847 120.200 0.055 0.000 2.150 96 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 96 E C 1.796 178.424 176.600 0.047 0.000 0.985 96 E CA 1.011 57.438 56.400 0.044 0.000 0.814 96 E CB 0.061 29.780 29.700 0.033 0.000 0.752 96 E HN 0.313 nan 8.360 nan 0.000 0.466 97 E N 0.396 120.627 120.200 0.052 0.000 2.086 97 E HA -0.089 4.260 4.350 -0.001 0.000 0.190 97 E C 1.590 178.217 176.600 0.045 0.000 0.975 97 E CA 1.080 57.508 56.400 0.047 0.000 0.813 97 E CB 0.633 30.361 29.700 0.047 0.000 0.768 97 E HN 0.186 nan 8.360 nan 0.000 0.457 98 V N -3.819 116.124 119.914 0.049 0.000 3.199 98 V HA 0.506 4.625 4.120 -0.001 0.000 0.331 98 V C 0.818 176.966 176.094 0.090 0.000 1.446 98 V CA -0.090 62.240 62.300 0.050 0.000 1.120 98 V CB 0.057 31.870 31.823 -0.015 0.000 1.051 98 V HN 0.205 nan 8.190 nan 0.000 0.495 99 G N 1.674 110.526 108.800 0.086 0.000 2.372 99 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.297 99 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.297 99 G C -0.421 174.549 174.900 0.116 0.000 1.005 99 G CA 1.064 46.221 45.100 0.095 0.000 1.173 99 G HN 0.678 nan 8.290 nan 0.000 0.511 100 L N -0.806 120.489 121.223 0.120 0.000 2.401 100 L HA 0.619 4.959 4.340 -0.001 0.000 0.266 100 L C 0.069 177.022 176.870 0.138 0.000 0.991 100 L CA -0.841 54.080 54.840 0.134 0.000 0.818 100 L CB 2.386 44.535 42.059 0.149 0.000 1.321 100 L HN 0.321 nan 8.230 nan 0.000 0.413 101 Q N 1.418 121.297 119.800 0.132 0.000 2.342 101 Q HA 0.808 5.148 4.340 -0.001 0.000 0.267 101 Q C -1.362 174.728 176.000 0.149 0.000 1.038 101 Q CA -0.654 55.246 55.803 0.163 0.000 0.832 101 Q CB 2.730 31.544 28.738 0.127 0.000 1.323 101 Q HN 0.745 nan 8.270 nan 0.000 0.448 102 A N 1.358 124.314 122.820 0.227 0.000 2.371 102 A HA 0.446 4.766 4.320 -0.001 0.000 0.311 102 A C 0.356 178.075 177.584 0.226 0.000 1.068 102 A CA -0.415 51.676 52.037 0.092 0.000 0.744 102 A CB 1.408 20.232 19.000 -0.294 0.000 1.239 102 A HN 0.879 nan 8.150 nan 0.000 0.435 103 S N 0.951 116.720 115.700 0.115 0.000 2.414 103 S HA 0.040 4.509 4.470 -0.001 0.000 0.227 103 S C 0.706 175.416 174.600 0.183 0.000 1.022 103 S CA 1.200 59.490 58.200 0.151 0.000 0.958 103 S CB -0.175 63.076 63.200 0.085 0.000 0.797 103 S HN 0.666 nan 8.310 nan 0.000 0.493 104 T N 2.205 116.800 114.554 0.068 0.000 2.779 104 T HA 0.507 4.857 4.350 -0.001 0.000 0.280 104 T C -1.518 173.153 174.700 -0.048 0.000 0.987 104 T CA -0.385 61.757 62.100 0.071 0.000 0.966 104 T CB 0.643 69.519 68.868 0.014 0.000 0.933 104 T HN 0.393 nan 8.240 nan 0.000 0.442 105 W N 2.399 123.712 121.300 0.022 0.000 2.600 105 W HA 0.565 5.229 4.660 0.006 0.000 0.325 105 W C 0.091 176.641 176.519 0.052 0.000 1.034 105 W CA -0.668 56.696 57.345 0.031 0.000 1.226 105 W CB 1.316 30.766 29.460 -0.018 0.000 1.379 105 W HN 0.533 nan 8.180 nan 0.000 0.466 106 Q N 1.079 121.042 119.800 0.273 0.000 2.484 106 Q HA 0.659 4.998 4.340 -0.001 0.000 0.285 106 Q C -1.210 174.928 176.000 0.230 0.000 1.097 106 Q CA -1.404 54.518 55.803 0.197 0.000 0.802 106 Q CB 2.754 31.544 28.738 0.087 0.000 1.444 106 Q HN 0.120 nan 8.270 nan 0.000 0.429 107 V N 2.195 122.167 119.914 0.097 0.000 2.406 107 V HA 0.048 4.167 4.120 -0.001 0.000 0.272 107 V C 0.235 176.289 176.094 -0.067 0.000 1.043 107 V CA 0.082 62.347 62.300 -0.059 0.000 0.915 107 V CB 1.063 32.812 31.823 -0.123 0.000 0.988 107 V HN 0.675 nan 8.190 nan 0.000 0.466 108 L N 6.361 127.522 121.223 -0.104 0.000 2.187 108 L HA 0.489 4.828 4.340 -0.001 0.000 0.197 108 L C 0.440 177.254 176.870 -0.094 0.000 1.090 108 L CA 1.536 56.335 54.840 -0.069 0.000 0.781 108 L CB 0.579 42.610 42.059 -0.047 0.000 0.956 108 L HN 0.452 nan 8.230 nan 0.000 0.463 109 V N -0.065 119.761 119.914 -0.148 0.000 3.000 109 V HA 0.428 4.548 4.120 -0.001 0.000 0.300 109 V C -1.962 174.004 176.094 -0.213 0.000 1.251 109 V CA -0.916 61.300 62.300 -0.139 0.000 0.972 109 V CB 2.061 33.837 31.823 -0.078 0.000 1.065 109 V HN 0.276 nan 8.190 nan 0.000 0.431 110 D N 5.253 125.538 120.400 -0.192 0.000 2.163 110 D HA 0.680 5.320 4.640 -0.001 0.000 0.248 110 D C -0.547 175.706 176.300 -0.078 0.000 1.035 110 D CA 0.084 53.952 54.000 -0.220 0.000 0.872 110 D CB 1.973 42.662 40.800 -0.186 0.000 1.183 110 D HN 0.721 nan 8.370 nan 0.000 0.445 111 L N -1.281 119.919 121.223 -0.038 0.000 2.422 111 L HA 0.622 4.962 4.340 -0.001 0.000 0.264 111 L C -1.179 175.711 176.870 0.035 0.000 0.984 111 L CA -0.964 53.874 54.840 -0.003 0.000 0.819 111 L CB 2.524 44.568 42.059 -0.025 0.000 1.330 111 L HN -0.127 nan 8.230 nan 0.000 0.410 112 D N 2.248 122.658 120.400 0.017 0.000 2.443 112 D HA 0.200 4.840 4.640 -0.001 0.000 0.221 112 D C 1.264 177.533 176.300 -0.052 0.000 1.097 112 D CA 0.112 54.109 54.000 -0.005 0.000 0.865 112 D CB 2.098 42.891 40.800 -0.011 0.000 1.034 112 D HN 0.870 nan 8.370 nan 0.000 0.511 113 T N 0.374 114.881 114.554 -0.079 0.000 2.580 113 T HA -0.178 4.172 4.350 -0.001 0.000 0.265 113 T C 1.009 175.629 174.700 -0.133 0.000 1.063 113 T CA 0.944 62.982 62.100 -0.103 0.000 1.170 113 T CB 0.062 68.850 68.868 -0.134 0.000 0.863 113 T HN 0.333 nan 8.240 nan 0.000 0.418 114 A N 1.915 124.585 122.820 -0.249 0.000 3.030 114 A HA 0.661 4.981 4.320 -0.001 0.000 0.335 114 A C -1.997 175.367 177.584 -0.367 0.000 1.089 114 A CA -1.391 50.455 52.037 -0.318 0.000 0.807 114 A CB 1.045 19.690 19.000 -0.592 0.000 1.099 114 A HN 0.247 nan 8.150 nan 0.000 0.474 115 P HA -0.130 nan 4.420 nan 0.000 0.223 115 P C 1.712 178.938 177.300 -0.123 0.000 1.144 115 P CA 1.859 64.871 63.100 -0.145 0.000 0.783 115 P CB 0.335 31.986 31.700 -0.082 0.000 0.771 116 G N -0.753 108.000 108.800 -0.078 0.000 2.422 116 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.218 116 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.218 116 G C 0.730 175.700 174.900 0.117 0.000 1.140 116 G CA 0.684 45.810 45.100 0.044 0.000 0.775 116 G HN 0.439 nan 8.290 nan 0.000 0.545 117 F N -1.388 118.524 119.950 -0.064 0.000 3.022 117 F HA 0.596 5.123 4.527 -0.001 0.000 0.351 117 F C -0.283 175.466 175.800 -0.085 0.000 1.170 117 F CA -0.695 57.261 58.000 -0.072 0.000 1.066 117 F CB 0.166 39.119 39.000 -0.079 0.000 1.297 117 F HN 0.035 nan 8.300 nan 0.000 0.519 118 S N 0.854 116.216 115.700 -0.564 0.000 2.564 118 S HA 0.394 4.863 4.470 -0.001 0.000 0.274 118 S C -0.374 174.070 174.600 -0.260 0.000 1.124 118 S CA -0.129 57.818 58.200 -0.421 0.000 0.869 118 S CB 1.301 64.112 63.200 -0.647 0.000 1.105 118 S HN 0.326 nan 8.310 nan 0.000 0.472 119 D N 1.320 121.633 120.400 -0.146 0.000 2.340 119 D HA 0.077 4.717 4.640 -0.001 0.000 0.217 119 D C 0.430 176.685 176.300 -0.074 0.000 1.081 119 D CA -0.197 53.746 54.000 -0.094 0.000 0.842 119 D CB -0.167 40.605 40.800 -0.048 0.000 0.934 119 D HN 0.659 nan 8.370 nan 0.000 0.511 120 E N 0.422 120.553 120.200 -0.116 0.000 2.414 120 E HA 0.147 4.496 4.350 -0.001 0.000 0.263 120 E C -0.891 175.679 176.600 -0.050 0.000 1.000 120 E CA -0.014 56.318 56.400 -0.113 0.000 0.914 120 E CB 0.490 29.953 29.700 -0.395 0.000 0.948 120 E HN 0.038 nan 8.360 nan 0.000 0.444 121 S N 3.084 118.834 115.700 0.084 0.000 2.541 121 S HA 0.488 4.957 4.470 -0.001 0.000 0.280 121 S C -1.512 173.361 174.600 0.455 0.000 1.112 121 S CA -0.765 57.581 58.200 0.244 0.000 0.925 121 S CB 1.565 64.953 63.200 0.312 0.000 1.067 121 S HN 0.331 nan 8.310 nan 0.000 0.479 122 V N 4.639 124.731 119.914 0.297 0.000 2.487 122 V HA 0.559 4.678 4.120 -0.001 0.000 0.298 122 V C -0.025 175.936 176.094 -0.221 0.000 1.028 122 V CA -0.880 61.505 62.300 0.143 0.000 0.860 122 V CB 1.593 33.444 31.823 0.046 0.000 0.991 122 V HN 0.859 nan 8.190 nan 0.000 0.427 123 R N 3.929 124.037 120.500 -0.653 0.000 2.221 123 R HA 0.638 4.977 4.340 -0.001 0.000 0.327 123 R C -1.321 174.629 176.300 -0.584 0.000 1.033 123 R CA -0.271 55.224 56.100 -1.008 0.000 0.887 123 R CB 1.319 30.608 30.300 -1.686 0.000 1.057 123 R HN 0.524 nan 8.270 nan 0.000 0.455 124 V N 6.343 125.978 119.914 -0.466 0.000 2.370 124 V HA 0.306 4.426 4.120 -0.001 0.000 0.279 124 V C -0.655 175.270 176.094 -0.282 0.000 1.029 124 V CA -0.564 61.592 62.300 -0.239 0.000 0.870 124 V CB 0.717 32.462 31.823 -0.129 0.000 0.984 124 V HN 0.669 nan 8.190 nan 0.000 0.451 125 Y N 4.147 124.458 120.300 0.018 0.000 2.432 125 Y HA 0.644 5.193 4.550 -0.002 0.000 0.322 125 Y C -0.005 175.892 175.900 -0.005 0.000 1.246 125 Y CA -0.913 57.231 58.100 0.075 0.000 1.268 125 Y CB 1.522 40.172 38.460 0.318 0.000 1.276 125 Y HN 0.500 nan 8.280 nan 0.000 0.499 126 L N 2.343 123.649 121.223 0.139 0.000 2.318 126 L HA 0.769 5.108 4.340 -0.001 0.000 0.277 126 L C -0.750 176.013 176.870 -0.178 0.000 1.008 126 L CA -0.716 54.112 54.840 -0.021 0.000 0.846 126 L CB 0.279 42.333 42.059 -0.008 0.000 1.220 126 L HN 0.615 nan 8.230 nan 0.000 0.423 127 A N 3.491 126.075 122.820 -0.394 0.000 2.276 127 A HA 0.820 5.140 4.320 -0.001 0.000 0.316 127 A C 0.071 177.422 177.584 -0.387 0.000 1.229 127 A CA 0.153 51.735 52.037 -0.758 0.000 0.851 127 A CB 0.478 18.721 19.000 -1.261 0.000 1.165 127 A HN 0.796 nan 8.150 nan 0.000 0.513 128 T N -1.532 112.832 114.554 -0.317 0.000 2.864 128 T HA 0.711 5.061 4.350 -0.001 0.000 0.289 128 T C 0.523 175.159 174.700 -0.106 0.000 1.082 128 T CA -0.158 61.855 62.100 -0.144 0.000 1.009 128 T CB 1.180 69.998 68.868 -0.083 0.000 1.234 128 T HN 2.353 nan 8.240 nan 0.000 0.526 129 G N 0.909 109.683 108.800 -0.043 0.000 2.324 129 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.292 129 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.292 129 G C -0.184 174.714 174.900 -0.003 0.000 1.079 129 G CA -0.032 45.059 45.100 -0.014 0.000 1.026 129 G HN 0.898 nan 8.290 nan 0.000 0.506 130 L N -0.641 120.585 121.223 0.005 0.000 2.397 130 L HA 0.669 5.009 4.340 -0.001 0.000 0.271 130 L C 0.814 177.710 176.870 0.044 0.000 1.148 130 L CA -0.463 54.399 54.840 0.036 0.000 0.825 130 L CB 1.064 43.171 42.059 0.080 0.000 1.117 130 L HN 0.347 nan 8.230 nan 0.000 0.456 131 R N 1.634 122.172 120.500 0.064 0.000 2.515 131 R HA 0.254 4.594 4.340 -0.001 0.000 0.291 131 R C -1.139 175.208 176.300 0.077 0.000 1.046 131 R CA -0.425 55.710 56.100 0.058 0.000 0.914 131 R CB 1.374 31.707 30.300 0.055 0.000 1.191 131 R HN 0.569 nan 8.270 nan 0.000 0.435 132 E N 3.652 123.894 120.200 0.069 0.000 2.217 132 E HA 0.242 4.592 4.350 -0.001 0.000 0.279 132 E C -0.133 176.508 176.600 0.068 0.000 1.068 132 E CA -0.395 56.055 56.400 0.083 0.000 0.882 132 E CB 1.031 30.774 29.700 0.071 0.000 1.039 132 E HN 0.426 nan 8.360 nan 0.000 0.418 133 V N 0.082 120.041 119.914 0.075 0.000 3.155 133 V HA 0.952 5.071 4.120 -0.001 0.000 0.313 133 V C 0.469 176.598 176.094 0.058 0.000 1.162 133 V CA 0.092 62.428 62.300 0.061 0.000 1.048 133 V CB 1.320 33.180 31.823 0.062 0.000 1.092 133 V HN 0.891 nan 8.190 nan 0.000 0.447 134 G N 0.576 109.404 108.800 0.046 0.000 2.451 134 G HA2 0.391 4.350 3.960 -0.001 0.000 0.208 134 G HA3 0.391 4.350 3.960 -0.001 0.000 0.208 134 G C -0.190 174.731 174.900 0.036 0.000 1.248 134 G CA 0.945 46.069 45.100 0.041 0.000 0.989 134 G HN 2.402 nan 8.290 nan 0.000 0.559 147 M N 0.850 120.553 119.600 0.171 0.000 2.773 147 M HA 0.970 5.449 4.480 -0.001 0.000 0.270 147 M C -0.484 175.998 176.300 0.303 0.000 1.238 147 M CA -0.318 55.135 55.300 0.255 0.000 0.832 147 M CB 1.311 33.989 32.600 0.129 0.000 1.672 147 M HN 1.278 nan 8.290 nan 0.000 0.480 148 G N -0.602 108.406 108.800 0.347 0.000 2.690 148 G HA2 0.673 4.633 3.960 -0.001 0.000 0.291 148 G HA3 0.673 4.633 3.960 -0.001 0.000 0.291 148 G C -2.682 172.210 174.900 -0.014 0.000 1.403 148 G CA -0.743 44.443 45.100 0.144 0.000 0.864 148 G HN 0.746 nan 8.290 nan 0.000 0.480 149 W N 0.162 121.373 121.300 -0.147 0.000 2.433 149 W HA 0.672 5.327 4.660 -0.008 0.000 0.315 149 W C -1.097 175.246 176.519 -0.293 0.000 1.087 149 W CA -0.279 57.018 57.345 -0.080 0.000 1.205 149 W CB 1.593 31.016 29.460 -0.061 0.000 1.288 149 W HN 0.347 nan 8.180 nan 0.000 0.504 150 Y N 3.326 123.704 120.300 0.131 0.000 2.425 150 Y HA 0.404 4.950 4.550 -0.006 0.000 0.344 150 Y C -2.118 173.819 175.900 0.062 0.000 0.969 150 Y CA -3.243 54.872 58.100 0.025 0.000 1.052 150 Y CB 1.307 39.706 38.460 -0.102 0.000 1.215 150 Y HN 0.141 nan 8.280 nan 0.000 0.451 151 P HA 0.187 nan 4.420 nan 0.000 0.271 151 P C 0.891 178.256 177.300 0.108 0.000 1.216 151 P CA 0.153 63.322 63.100 0.116 0.000 0.771 151 P CB 0.830 32.567 31.700 0.062 0.000 0.864 152 I N 2.316 122.949 120.570 0.104 0.000 2.185 152 I HA -0.364 3.805 4.170 -0.001 0.000 0.246 152 I C 2.127 178.264 176.117 0.033 0.000 1.088 152 I CA 2.043 63.395 61.300 0.086 0.000 1.347 152 I CB -0.699 37.377 38.000 0.127 0.000 1.041 152 I HN 0.411 nan 8.210 nan 0.000 0.415 153 A N 0.384 123.235 122.820 0.051 0.000 1.908 153 A HA -0.284 4.035 4.320 -0.001 0.000 0.218 153 A C 2.217 179.747 177.584 -0.090 0.000 1.181 153 A CA 2.205 54.225 52.037 -0.027 0.000 0.627 153 A CB -0.556 18.471 19.000 0.044 0.000 0.818 153 A HN 0.443 nan 8.150 nan 0.000 0.445 154 E N 0.185 120.369 120.200 -0.026 0.000 2.047 154 E HA -0.036 4.313 4.350 -0.001 0.000 0.191 154 E C 2.048 178.608 176.600 -0.067 0.000 0.987 154 E CA 1.601 57.986 56.400 -0.024 0.000 0.799 154 E CB -0.535 29.189 29.700 0.039 0.000 0.752 154 E HN 0.450 nan 8.360 nan 0.000 0.449 155 A N 0.880 123.661 122.820 -0.066 0.000 1.917 155 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 155 A C 2.449 179.924 177.584 -0.181 0.000 1.182 155 A CA 2.377 54.311 52.037 -0.173 0.000 0.633 155 A CB -1.112 17.799 19.000 -0.148 0.000 0.819 155 A HN 0.404 nan 8.150 nan 0.000 0.448 156 A N -0.335 122.364 122.820 -0.201 0.000 1.898 156 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 156 A C 2.237 179.691 177.584 -0.216 0.000 1.181 156 A CA 1.432 53.306 52.037 -0.273 0.000 0.620 156 A CB -0.445 18.200 19.000 -0.592 0.000 0.819 156 A HN 0.556 nan 8.150 nan 0.000 0.442 157 R N -0.760 119.629 120.500 -0.186 0.000 2.148 157 R HA -0.034 4.305 4.340 -0.001 0.000 0.227 157 R C 2.322 178.557 176.300 -0.109 0.000 1.103 157 R CA 1.187 57.209 56.100 -0.129 0.000 0.983 157 R CB -0.235 30.006 30.300 -0.098 0.000 0.874 157 R HN 0.489 nan 8.270 nan 0.000 0.451 158 R N 0.145 120.570 120.500 -0.125 0.000 2.092 158 R HA -0.053 4.287 4.340 -0.001 0.000 0.231 158 R C 2.272 178.506 176.300 -0.109 0.000 1.119 158 R CA 0.989 57.013 56.100 -0.126 0.000 0.970 158 R CB -0.277 29.905 30.300 -0.197 0.000 0.864 158 R HN 0.019 nan 8.270 nan 0.000 0.440 159 V N 1.198 121.041 119.914 -0.118 0.000 2.295 159 V HA -0.208 3.912 4.120 -0.001 0.000 0.246 159 V C 2.028 178.078 176.094 -0.074 0.000 1.049 159 V CA 1.387 63.632 62.300 -0.092 0.000 1.024 159 V CB -0.301 31.465 31.823 -0.094 0.000 0.648 159 V HN 0.310 nan 8.190 nan 0.000 0.447 160 L N -0.164 121.010 121.223 -0.081 0.000 2.622 160 L HA 0.004 4.344 4.340 -0.001 0.000 0.233 160 L C 2.148 178.986 176.870 -0.054 0.000 1.156 160 L CA 1.448 56.248 54.840 -0.065 0.000 0.866 160 L CB -1.094 40.922 42.059 -0.071 0.000 0.980 160 L HN 0.359 nan 8.230 nan 0.000 0.448 161 R N -0.814 119.653 120.500 -0.055 0.000 2.437 161 R HA 0.169 4.509 4.340 -0.001 0.000 0.257 161 R C 1.207 177.486 176.300 -0.034 0.000 0.927 161 R CA 0.654 56.728 56.100 -0.043 0.000 1.078 161 R CB 0.441 30.714 30.300 -0.045 0.000 1.161 161 R HN 0.269 nan 8.270 nan 0.000 0.529 162 G N 1.202 109.978 108.800 -0.039 0.000 2.148 162 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.254 162 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.254 162 G C 0.370 175.261 174.900 -0.015 0.000 0.981 162 G CA 0.609 45.690 45.100 -0.031 0.000 0.670 162 G HN 0.525 nan 8.290 nan 0.000 0.528 163 E N -0.704 119.485 120.200 -0.018 0.000 2.435 163 E HA 0.272 4.622 4.350 -0.001 0.000 0.195 163 E C 0.800 177.429 176.600 0.049 0.000 1.029 163 E CA 0.379 56.789 56.400 0.016 0.000 0.865 163 E CB 0.416 30.099 29.700 -0.028 0.000 0.833 163 E HN 0.627 nan 8.360 nan 0.000 0.510 164 I N 1.186 121.753 120.570 -0.004 0.000 2.439 164 I HA 0.066 4.235 4.170 -0.001 0.000 0.283 164 I C 0.491 176.598 176.117 -0.016 0.000 1.023 164 I CA -0.394 60.912 61.300 0.009 0.000 1.100 164 I CB 1.945 39.909 38.000 -0.059 0.000 1.238 164 I HN -0.133 nan 8.210 nan 0.000 0.445 165 V N 1.375 121.280 119.914 -0.017 0.000 3.572 165 V HA 0.211 4.330 4.120 -0.001 0.000 0.260 165 V C 1.003 177.063 176.094 -0.058 0.000 1.324 165 V CA -0.111 62.154 62.300 -0.060 0.000 1.068 165 V CB -0.032 31.721 31.823 -0.116 0.000 0.837 165 V HN 0.787 nan 8.190 nan 0.000 0.450 166 N N 2.891 121.573 118.700 -0.031 0.000 2.365 166 N HA -0.086 4.654 4.740 -0.001 0.000 0.265 166 N C 1.601 177.107 175.510 -0.007 0.000 1.288 166 N CA 1.124 54.170 53.050 -0.007 0.000 0.869 166 N CB 1.539 40.039 38.487 0.021 0.000 1.071 166 N HN 0.660 nan 8.380 nan 0.000 0.480 167 S N 4.943 120.640 115.700 -0.004 0.000 2.374 167 S HA -0.199 4.270 4.470 -0.001 0.000 0.227 167 S C 1.997 176.590 174.600 -0.011 0.000 1.037 167 S CA 1.006 59.200 58.200 -0.010 0.000 1.024 167 S CB -0.376 62.820 63.200 -0.007 0.000 0.861 167 S HN 0.668 nan 8.310 nan 0.000 0.456 168 I N 2.302 122.870 120.570 -0.004 0.000 2.226 168 I HA -0.125 4.045 4.170 -0.001 0.000 0.245 168 I C 3.106 179.218 176.117 -0.008 0.000 1.100 168 I CA 1.136 62.432 61.300 -0.006 0.000 1.374 168 I CB -0.729 37.275 38.000 0.007 0.000 1.057 168 I HN 0.457 nan 8.210 nan 0.000 0.413 169 A N 1.193 124.013 122.820 -0.001 0.000 1.873 169 A HA -0.149 4.170 4.320 -0.001 0.000 0.215 169 A C 2.326 179.896 177.584 -0.023 0.000 1.186 169 A CA 1.385 53.418 52.037 -0.007 0.000 0.616 169 A CB -0.795 18.210 19.000 0.008 0.000 0.823 169 A HN 0.342 nan 8.150 nan 0.000 0.442 170 I N -0.157 120.398 120.570 -0.025 0.000 2.163 170 I HA -0.339 3.831 4.170 -0.001 0.000 0.243 170 I C 3.024 179.125 176.117 -0.027 0.000 1.085 170 I CA 1.245 62.525 61.300 -0.033 0.000 1.347 170 I CB -0.474 37.506 38.000 -0.032 0.000 1.044 170 I HN 0.384 nan 8.210 nan 0.000 0.408 171 A N 0.940 123.747 122.820 -0.023 0.000 1.883 171 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 171 A C 2.435 180.007 177.584 -0.019 0.000 1.186 171 A CA 2.138 54.162 52.037 -0.021 0.000 0.624 171 A CB -1.481 17.502 19.000 -0.027 0.000 0.822 171 A HN 0.483 nan 8.150 nan 0.000 0.444 172 G N -0.824 107.963 108.800 -0.022 0.000 2.404 172 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.215 172 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.215 172 G C 1.528 176.424 174.900 -0.007 0.000 1.174 172 G CA 1.175 46.264 45.100 -0.018 0.000 0.780 172 G HN 0.312 nan 8.290 nan 0.000 0.537 173 V N 1.115 121.019 119.914 -0.017 0.000 2.261 173 V HA -0.126 3.993 4.120 -0.001 0.000 0.246 173 V C 2.899 179.002 176.094 0.016 0.000 1.047 173 V CA 1.545 63.835 62.300 -0.018 0.000 1.015 173 V CB -0.459 31.327 31.823 -0.061 0.000 0.642 173 V HN 0.333 nan 8.190 nan 0.000 0.446 174 L N -0.202 121.025 121.223 0.007 0.000 2.201 174 L HA -0.083 4.257 4.340 -0.001 0.000 0.212 174 L C 2.640 179.558 176.870 0.080 0.000 1.105 174 L CA 1.187 56.055 54.840 0.046 0.000 0.775 174 L CB -0.786 41.278 42.059 0.008 0.000 0.913 174 L HN 0.368 nan 8.230 nan 0.000 0.440 175 A N -0.287 122.561 122.820 0.046 0.000 1.872 175 A HA -0.152 4.168 4.320 -0.001 0.000 0.214 175 A C 2.340 179.957 177.584 0.056 0.000 1.187 175 A CA 1.548 53.611 52.037 0.044 0.000 0.614 175 A CB -0.852 18.156 19.000 0.014 0.000 0.826 175 A HN 0.156 nan 8.150 nan 0.000 0.442 176 V N -0.254 119.691 119.914 0.052 0.000 2.759 176 V HA -0.203 3.916 4.120 -0.001 0.000 0.256 176 V C 2.290 178.434 176.094 0.082 0.000 1.080 176 V CA 2.663 64.994 62.300 0.051 0.000 1.101 176 V CB -0.875 30.972 31.823 0.041 0.000 0.698 176 V HN 0.825 nan 8.190 nan 0.000 0.477 177 H N 0.340 119.414 119.070 0.006 0.000 2.428 177 H HA 0.105 4.655 4.556 -0.011 0.000 0.296 177 H C 2.053 177.393 175.328 0.021 0.000 1.062 177 H CA 1.652 57.703 56.048 0.005 0.000 1.350 177 H CB -0.102 29.651 29.762 -0.016 0.000 1.403 177 H HN 0.436 nan 8.280 nan 0.000 0.533 178 A N -0.165 122.637 122.820 -0.030 0.000 1.968 178 A HA -0.029 4.291 4.320 -0.001 0.000 0.217 178 A C 2.511 180.124 177.584 0.049 0.000 1.169 178 A CA 1.339 53.377 52.037 0.002 0.000 0.638 178 A CB -0.625 18.462 19.000 0.145 0.000 0.812 178 A HN 0.314 nan 8.150 nan 0.000 0.446 179 V N 0.488 120.418 119.914 0.026 0.000 2.379 179 V HA -0.186 3.934 4.120 -0.001 0.000 0.245 179 V C 2.952 179.040 176.094 -0.009 0.000 1.044 179 V CA 2.280 64.590 62.300 0.017 0.000 1.036 179 V CB -1.289 30.544 31.823 0.016 0.000 0.664 179 V HN 0.808 nan 8.190 nan 0.000 0.453 180 T N -1.185 113.352 114.554 -0.028 0.000 2.962 180 T HA -0.168 4.182 4.350 -0.001 0.000 0.270 180 T C 1.583 176.246 174.700 -0.061 0.000 1.088 180 T CA 1.753 63.836 62.100 -0.029 0.000 1.127 180 T CB -0.653 68.217 68.868 0.004 0.000 0.883 180 T HN 0.614 nan 8.240 nan 0.000 0.493 181 T N -2.537 111.945 114.554 -0.121 0.000 3.107 181 T HA 0.491 4.841 4.350 -0.001 0.000 0.249 181 T C 1.882 176.575 174.700 -0.012 0.000 1.096 181 T CA 0.423 62.459 62.100 -0.105 0.000 1.012 181 T CB -0.313 68.425 68.868 -0.217 0.000 0.977 181 T HN 0.861 nan 8.240 nan 0.000 0.527 182 G N 0.794 109.596 108.800 0.003 0.000 2.179 182 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.260 182 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.260 182 G C 0.380 175.300 174.900 0.032 0.000 0.977 182 G CA 0.276 45.383 45.100 0.012 0.000 0.641 182 G HN 0.498 nan 8.290 nan 0.000 0.533 183 F N 1.675 121.583 119.950 -0.070 0.000 2.146 183 F HA 0.462 4.988 4.527 -0.003 0.000 0.298 183 F C 1.674 177.449 175.800 -0.041 0.000 1.096 183 F CA 2.444 60.411 58.000 -0.055 0.000 1.275 183 F CB -0.068 38.892 39.000 -0.066 0.000 1.008 183 F HN 0.572 nan 8.300 nan 0.000 0.480 184 A N -0.798 122.020 122.820 -0.002 0.000 2.443 184 A HA 0.694 5.013 4.320 -0.001 0.000 0.278 184 A C -1.167 176.394 177.584 -0.039 0.000 1.252 184 A CA -0.716 51.277 52.037 -0.073 0.000 0.816 184 A CB 1.142 20.171 19.000 0.048 0.000 1.369 184 A HN 0.142 nan 8.150 nan 0.000 0.446 185 Q N -0.300 119.477 119.800 -0.039 0.000 2.413 185 Q HA 0.529 4.869 4.340 -0.001 0.000 0.276 185 Q C -2.492 173.500 176.000 -0.014 0.000 1.099 185 Q CA -1.485 54.302 55.803 -0.027 0.000 0.814 185 Q CB 1.492 30.208 28.738 -0.037 0.000 1.379 185 Q HN 0.527 nan 8.270 nan 0.000 0.436 186 P HA 0.388 nan 4.420 nan 0.000 0.293 186 P C -0.707 176.591 177.300 -0.003 0.000 1.298 186 P CA -0.400 62.699 63.100 -0.003 0.000 0.757 186 P CB 0.794 32.497 31.700 0.005 0.000 1.262 187 R N -1.074 119.428 120.500 0.003 0.000 2.799 187 R HA 0.465 4.804 4.340 -0.001 0.000 0.270 187 R C -2.687 173.627 176.300 0.024 0.000 1.010 187 R CA -1.968 54.135 56.100 0.004 0.000 0.916 187 R CB 1.398 31.691 30.300 -0.010 0.000 1.228 187 R HN 0.262 nan 8.270 nan 0.000 0.469 188 P HA 0.048 nan 4.420 nan 0.000 0.269 188 P C 0.444 177.770 177.300 0.042 0.000 1.215 188 P CA -0.000 63.119 63.100 0.032 0.000 0.780 188 P CB 0.562 32.275 31.700 0.022 0.000 0.898 189 L N 1.309 122.558 121.223 0.043 0.000 2.201 189 L HA -0.158 4.182 4.340 -0.001 0.000 0.212 189 L C 1.218 178.109 176.870 0.035 0.000 1.105 189 L CA 1.596 56.461 54.840 0.043 0.000 0.775 189 L CB -0.734 41.272 42.059 -0.088 0.000 0.913 189 L HN 0.470 nan 8.230 nan 0.000 0.440 190 D N -2.419 117.996 120.400 0.025 0.000 2.336 190 D HA -0.054 4.585 4.640 -0.001 0.000 0.229 190 D C 0.579 176.911 176.300 0.053 0.000 1.061 190 D CA -0.013 54.012 54.000 0.041 0.000 0.875 190 D CB -0.433 40.385 40.800 0.030 0.000 0.904 190 D HN -0.049 nan 8.370 nan 0.000 0.525 191 T N 1.890 116.471 114.554 0.045 0.000 2.908 191 T HA -0.001 4.349 4.350 -0.001 0.000 0.301 191 T C 0.365 175.110 174.700 0.075 0.000 1.019 191 T CA -0.193 61.932 62.100 0.041 0.000 1.152 191 T CB 0.326 69.200 68.868 0.011 0.000 0.966 191 T HN 0.397 nan 8.240 nan 0.000 0.540 192 E N 2.610 122.860 120.200 0.083 0.000 2.415 192 E HA -0.017 4.332 4.350 -0.001 0.000 0.263 192 E C -0.604 176.114 176.600 0.196 0.000 0.995 192 E CA -0.598 55.876 56.400 0.124 0.000 0.915 192 E CB 0.470 30.223 29.700 0.089 0.000 0.951 192 E HN 0.592 nan 8.360 nan 0.000 0.449 193 W N 7.384 128.689 121.300 0.008 0.000 2.175 193 W HA 0.292 4.953 4.660 0.002 0.000 0.350 193 W C 0.241 176.765 176.519 0.007 0.000 0.877 193 W CA -2.008 55.338 57.345 0.001 0.000 1.544 193 W CB -0.770 28.695 29.460 0.010 0.000 1.585 193 W HN 0.766 nan 8.180 nan 0.000 0.347 194 I N 2.315 123.029 120.570 0.240 0.000 2.091 194 I HA -0.362 3.807 4.170 -0.001 0.000 0.240 194 I C 1.437 177.540 176.117 -0.024 0.000 1.046 194 I CA 1.734 63.087 61.300 0.087 0.000 1.306 194 I CB -0.122 37.929 38.000 0.085 0.000 1.018 194 I HN 0.105 nan 8.210 nan 0.000 0.404 195 D N 0.937 121.333 120.400 -0.008 0.000 2.370 195 D HA 0.028 4.667 4.640 -0.001 0.000 0.230 195 D C 0.715 176.785 176.300 -0.383 0.000 1.143 195 D CA -0.063 53.868 54.000 -0.115 0.000 0.834 195 D CB -0.264 40.539 40.800 0.006 0.000 0.944 195 D HN 0.261 nan 8.370 nan 0.000 0.504 196 R N 2.251 122.207 120.500 -0.906 0.000 2.504 196 R HA 0.036 4.376 4.340 -0.001 0.000 0.291 196 R C -2.388 173.566 176.300 -0.577 0.000 0.974 196 R CA -0.769 54.501 56.100 -1.385 0.000 1.077 196 R CB 0.336 29.744 30.300 -1.487 0.000 0.926 196 R HN -0.163 nan 8.270 nan 0.000 0.407 197 P HA 0.063 nan 4.420 nan 0.000 0.272 197 P C -0.259 176.990 177.300 -0.085 0.000 1.223 197 P CA -0.015 63.005 63.100 -0.134 0.000 0.784 197 P CB 1.212 32.914 31.700 0.003 0.000 0.923 198 T N -3.064 111.475 114.554 -0.026 0.000 3.123 198 T HA 0.246 4.596 4.350 -0.001 0.000 0.259 198 T C 1.528 176.244 174.700 0.027 0.000 0.871 198 T CA 0.470 62.571 62.100 0.001 0.000 0.857 198 T CB -0.646 68.203 68.868 -0.032 0.000 1.267 198 T HN 0.196 nan 8.240 nan 0.000 0.556 199 A N 1.772 124.610 122.820 0.031 0.000 1.859 199 A HA 0.051 4.370 4.320 -0.001 0.000 0.217 199 A C 1.888 179.501 177.584 0.048 0.000 1.198 199 A CA 1.820 53.879 52.037 0.036 0.000 0.629 199 A CB -1.270 17.758 19.000 0.045 0.000 0.830 199 A HN 0.434 nan 8.150 nan 0.000 0.446 200 F N 0.789 120.678 119.950 -0.101 0.000 2.102 200 F HA -0.075 4.452 4.527 -0.001 0.000 0.298 200 F C 2.573 178.257 175.800 -0.194 0.000 1.105 200 F CA 1.230 59.110 58.000 -0.201 0.000 1.239 200 F CB -0.514 38.267 39.000 -0.364 0.000 0.991 200 F HN 0.241 nan 8.300 nan 0.000 0.474 201 A N -0.030 122.770 122.820 -0.032 0.000 1.972 201 A HA 0.009 4.328 4.320 -0.001 0.000 0.219 201 A C 2.317 179.874 177.584 -0.044 0.000 1.169 201 A CA 1.448 53.518 52.037 0.055 0.000 0.635 201 A CB -1.409 17.751 19.000 0.267 0.000 0.810 201 A HN 0.448 nan 8.150 nan 0.000 0.446 202 A N -0.339 122.449 122.820 -0.053 0.000 2.066 202 A HA -0.058 4.261 4.320 -0.001 0.000 0.218 202 A C 2.167 179.689 177.584 -0.103 0.000 1.157 202 A CA 1.145 53.149 52.037 -0.056 0.000 0.670 202 A CB -0.351 18.629 19.000 -0.033 0.000 0.804 202 A HN 0.559 nan 8.150 nan 0.000 0.453 203 R N -1.156 119.234 120.500 -0.185 0.000 2.075 203 R HA 0.014 4.354 4.340 -0.001 0.000 0.232 203 R C 0.176 176.348 176.300 -0.213 0.000 1.126 203 R CA 0.811 56.780 56.100 -0.218 0.000 0.963 203 R CB -0.184 29.909 30.300 -0.345 0.000 0.858 203 R HN 0.450 nan 8.270 nan 0.000 0.435 204 R N -0.642 119.705 120.500 -0.256 0.000 3.264 204 R HA -0.173 4.167 4.340 -0.001 0.000 0.251 204 R C -0.102 176.089 176.300 -0.181 0.000 0.971 204 R CA 0.234 56.230 56.100 -0.174 0.000 0.658 204 R CB -1.816 28.428 30.300 -0.093 0.000 1.095 204 R HN 0.344 nan 8.270 nan 0.000 0.443 205 A N 1.147 123.798 122.820 -0.281 0.000 2.305 205 A HA 0.039 4.359 4.320 -0.001 0.000 0.236 205 A C 0.797 178.300 177.584 -0.135 0.000 1.392 205 A CA 0.502 52.411 52.037 -0.213 0.000 1.205 205 A CB -0.374 18.461 19.000 -0.274 0.000 0.881 205 A HN 0.576 nan 8.150 nan 0.000 0.558 206 E N -1.015 119.129 120.200 -0.094 0.000 2.378 206 E HA 0.796 5.146 4.350 -0.001 0.000 0.265 206 E C -0.505 176.072 176.600 -0.037 0.000 0.932 206 E CA -1.165 55.206 56.400 -0.048 0.000 0.795 206 E CB 1.532 31.222 29.700 -0.017 0.000 1.296 206 E HN 0.244 nan 8.360 nan 0.000 0.438 207 R N 0.000 120.485 120.500 -0.025 0.000 2.786 207 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 207 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 207 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535