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 1mac_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSVFWEPLSY FNPSTWEKAD GYSNGGVFNc TWRANNVNFT NDGKLKLGLT DATA SEQUENCE SSAYNKFDcA EYRSTNIYGY GLYEVSMKPA KNTGIVSSFF TYTGPAHGTQ DATA SEQUENCE WDEIDIEFLG KDTTKVQFNY YTNGVGGHEK VISLGFDASK GFHTYAFDWQ DATA SEQUENCE PGYIKWYVDG VLKHTATANI PSTPGKIMMN LWNGTGVDDW LGSYNGANPL DATA SEQUENCE YAEYDWVKYT SN 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.880 174.900 -0.034 0.000 0.946 1 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 2 S N -0.623 115.071 115.700 -0.010 0.000 2.565 2 S HA 0.604 5.074 4.470 0.000 0.000 0.276 2 S C -0.339 174.278 174.600 0.029 0.000 1.326 2 S CA -0.434 57.784 58.200 0.030 0.000 1.045 2 S CB 1.622 64.867 63.200 0.074 0.000 0.918 2 S HN 1.014 nan 8.310 nan 0.000 0.505 3 V N 4.014 123.976 119.914 0.081 0.000 2.384 3 V HA 0.411 4.531 4.120 0.000 0.000 0.287 3 V C -0.696 175.579 176.094 0.302 0.000 1.020 3 V CA -0.750 61.621 62.300 0.117 0.000 0.850 3 V CB 0.996 32.854 31.823 0.058 0.000 0.987 3 V HN 0.883 nan 8.190 nan 0.000 0.436 4 F N 6.556 126.654 119.950 0.246 0.000 2.404 4 F HA 0.424 4.951 4.527 0.000 0.000 0.358 4 F C -0.420 175.593 175.800 0.355 0.000 1.120 4 F CA -1.045 57.150 58.000 0.324 0.000 1.144 4 F CB 0.498 39.746 39.000 0.413 0.000 1.133 4 F HN 0.644 nan 8.300 nan 0.000 0.495 5 W N 9.097 130.272 121.300 -0.209 0.000 2.336 5 W HA 0.389 5.049 4.660 0.000 0.000 0.315 5 W C -1.487 174.822 176.519 -0.350 0.000 1.016 5 W CA -0.875 56.324 57.345 -0.242 0.000 1.318 5 W CB 1.257 30.641 29.460 -0.127 0.000 1.247 5 W HN 0.590 nan 8.180 nan 0.000 0.414 6 E N 8.511 128.125 120.200 -0.977 0.000 2.114 6 E HA 0.321 4.671 4.350 0.000 0.000 0.266 6 E C -2.017 174.058 176.600 -0.875 0.000 0.896 6 E CA -2.472 53.451 56.400 -0.795 0.000 0.750 6 E CB 1.721 31.146 29.700 -0.458 0.000 1.121 6 E HN 0.153 nan 8.360 nan 0.000 0.413 7 P HA 0.122 nan 4.420 nan 0.000 0.255 7 P C -0.076 177.110 177.300 -0.190 0.000 1.248 7 P CA -0.062 62.699 63.100 -0.565 0.000 0.807 7 P CB 0.048 31.557 31.700 -0.317 0.000 1.150 8 L N -0.568 120.549 121.223 -0.177 0.000 3.739 8 L HA -0.225 4.115 4.340 0.000 0.000 0.442 8 L C 1.075 178.006 176.870 0.102 0.000 1.241 8 L CA 0.105 54.928 54.840 -0.028 0.000 0.819 8 L CB -2.662 39.387 42.059 -0.016 0.000 1.679 8 L HN 0.022 nan 8.230 nan 0.000 0.889 9 S N -1.355 114.363 115.700 0.030 0.000 2.439 9 S HA 0.111 4.581 4.470 0.000 0.000 0.224 9 S C 0.084 174.733 174.600 0.082 0.000 1.029 9 S CA 1.206 59.485 58.200 0.131 0.000 0.946 9 S CB 0.150 63.470 63.200 0.201 0.000 0.797 9 S HN 0.628 nan 8.310 nan 0.000 0.504 10 Y N -1.814 118.220 120.300 -0.442 0.000 2.689 10 Y HA 0.644 5.194 4.550 0.000 0.000 0.333 10 Y C -1.320 174.062 175.900 -0.862 0.000 1.208 10 Y CA -2.782 54.842 58.100 -0.794 0.000 1.055 10 Y CB 0.025 38.289 38.460 -0.326 0.000 1.304 10 Y HN -0.085 nan 8.280 nan 0.000 0.455 11 F N 3.814 123.129 119.950 -1.059 0.000 2.502 11 F HA 0.377 4.904 4.527 0.000 0.000 0.371 11 F C -0.312 175.290 175.800 -0.329 0.000 1.083 11 F CA -0.596 57.122 58.000 -0.470 0.000 1.174 11 F CB 0.066 39.066 39.000 -0.000 0.000 1.096 11 F HN 0.659 nan 8.300 nan 0.000 0.545 12 N N 8.426 126.769 118.700 -0.595 0.000 2.558 12 N HA 0.421 5.161 4.740 0.000 0.000 0.242 12 N C -2.281 172.901 175.510 -0.546 0.000 0.979 12 N CA -2.429 50.295 53.050 -0.543 0.000 0.931 12 N CB 1.387 39.671 38.487 -0.338 0.000 1.122 12 N HN 0.189 nan 8.380 nan 0.000 0.508 13 P HA -0.111 nan 4.420 nan 0.000 0.226 13 P C 0.957 178.128 177.300 -0.215 0.000 1.146 13 P CA 0.873 63.622 63.100 -0.584 0.000 0.773 13 P CB 0.195 31.632 31.700 -0.439 0.000 0.772 14 S N -2.451 113.153 115.700 -0.159 0.000 2.436 14 S HA -0.025 4.445 4.470 0.000 0.000 0.228 14 S C 1.603 176.131 174.600 -0.119 0.000 1.014 14 S CA 1.319 59.459 58.200 -0.100 0.000 0.950 14 S CB -1.180 61.984 63.200 -0.059 0.000 0.784 14 S HN 0.067 nan 8.310 nan 0.000 0.504 15 T N -0.255 114.233 114.554 -0.109 0.000 2.969 15 T HA 0.330 4.681 4.350 0.000 0.000 0.250 15 T C -0.505 173.810 174.700 -0.642 0.000 1.021 15 T CA -0.099 61.838 62.100 -0.273 0.000 1.003 15 T CB 0.034 68.874 68.868 -0.047 0.000 1.040 15 T HN 0.491 nan 8.240 nan 0.000 0.492 16 W N 2.086 123.332 121.300 -0.089 0.000 2.962 16 W HA 0.587 5.247 4.660 0.000 0.000 0.341 16 W C -0.728 175.767 176.519 -0.039 0.000 1.155 16 W CA -1.002 56.235 57.345 -0.180 0.000 1.165 16 W CB 1.073 30.262 29.460 -0.451 0.000 1.435 16 W HN -0.062 nan 8.180 nan 0.000 0.546 17 E N 0.820 121.067 120.200 0.078 0.000 2.314 17 E HA 0.498 4.848 4.350 0.000 0.000 0.272 17 E C -1.388 175.216 176.600 0.007 0.000 0.884 17 E CA -1.175 55.310 56.400 0.142 0.000 0.753 17 E CB 2.065 31.803 29.700 0.063 0.000 1.213 17 E HN 0.348 nan 8.360 nan 0.000 0.432 18 K N 1.635 122.057 120.400 0.036 0.000 2.248 18 K HA 0.424 4.744 4.320 0.000 0.000 0.281 18 K C -0.190 176.419 176.600 0.014 0.000 1.054 18 K CA -0.399 55.891 56.287 0.006 0.000 0.903 18 K CB 1.501 33.957 32.500 -0.073 0.000 1.077 18 K HN 0.622 nan 8.250 nan 0.000 0.474 19 A N 3.219 126.008 122.820 -0.052 0.000 2.531 19 A HA 0.069 4.389 4.320 0.000 0.000 0.236 19 A C -0.234 177.425 177.584 0.125 0.000 1.062 19 A CA 0.372 52.404 52.037 -0.009 0.000 0.760 19 A CB 0.146 18.897 19.000 -0.414 0.000 0.995 19 A HN 0.847 nan 8.150 nan 0.000 0.501 20 D N -0.665 119.909 120.400 0.289 0.000 2.654 20 D HA 0.475 5.116 4.640 0.000 0.000 0.231 20 D C 0.407 176.912 176.300 0.341 0.000 1.239 20 D CA 0.658 54.808 54.000 0.250 0.000 0.790 20 D CB 1.017 41.913 40.800 0.158 0.000 1.480 20 D HN 1.404 nan 8.370 nan 0.000 0.442 21 G N 1.229 110.167 108.800 0.230 0.000 2.225 21 G HA2 -0.166 3.794 3.960 0.000 0.000 0.267 21 G HA3 -0.166 3.794 3.960 0.000 0.000 0.267 21 G C -0.333 174.738 174.900 0.285 0.000 1.024 21 G CA 1.370 46.592 45.100 0.203 0.000 0.784 21 G HN 1.030 nan 8.290 nan 0.000 0.507 22 Y N -2.726 117.625 120.300 0.085 0.000 2.689 22 Y HA 0.795 5.345 4.550 0.000 0.000 0.333 22 Y C -0.571 175.276 175.900 -0.089 0.000 1.208 22 Y CA -1.437 56.678 58.100 0.025 0.000 1.055 22 Y CB 0.717 39.204 38.460 0.045 0.000 1.304 22 Y HN 0.678 nan 8.280 nan 0.000 0.455 23 S N 0.351 115.950 115.700 -0.167 0.000 2.500 23 S HA 0.405 4.875 4.470 0.000 0.000 0.301 23 S C -0.291 174.156 174.600 -0.256 0.000 1.092 23 S CA -0.744 57.201 58.200 -0.424 0.000 1.030 23 S CB 0.906 63.933 63.200 -0.288 0.000 1.031 23 S HN 0.859 nan 8.310 nan 0.000 0.483 24 N N 2.551 120.954 118.700 -0.495 0.000 2.512 24 N HA 0.126 4.866 4.740 0.000 0.000 0.183 24 N C 1.010 176.376 175.510 -0.240 0.000 1.073 24 N CA 0.326 53.142 53.050 -0.390 0.000 0.911 24 N CB -0.176 37.692 38.487 -1.032 0.000 0.964 24 N HN 0.942 nan 8.380 nan 0.000 0.447 25 G N 0.054 108.757 108.800 -0.162 0.000 2.806 25 G HA2 -0.069 3.892 3.960 0.000 0.000 0.236 25 G HA3 -0.069 3.892 3.960 0.000 0.000 0.236 25 G C 0.431 175.349 174.900 0.031 0.000 1.387 25 G CA -0.330 44.740 45.100 -0.050 0.000 0.884 25 G HN 0.675 nan 8.290 nan 0.000 0.560 26 G N -2.180 106.645 108.800 0.043 0.000 2.514 26 G HA2 0.034 3.994 3.960 0.000 0.000 0.265 26 G HA3 0.034 3.994 3.960 0.000 0.000 0.265 26 G C 1.911 176.867 174.900 0.093 0.000 1.150 26 G CA 2.559 47.703 45.100 0.074 0.000 0.959 26 G HN 2.546 nan 8.290 nan 0.000 0.556 27 V N -0.428 119.543 119.914 0.096 0.000 2.720 27 V HA 0.254 4.374 4.120 0.000 0.000 0.256 27 V C 1.519 177.595 176.094 -0.030 0.000 1.082 27 V CA 2.046 64.370 62.300 0.039 0.000 1.101 27 V CB -0.852 31.019 31.823 0.079 0.000 0.693 27 V HN 0.758 nan 8.190 nan 0.000 0.479 28 F N 2.448 122.324 119.950 -0.124 0.000 2.494 28 F HA 0.354 4.882 4.527 0.000 0.000 0.369 28 F C 1.081 176.793 175.800 -0.147 0.000 1.098 28 F CA -0.060 57.816 58.000 -0.206 0.000 1.154 28 F CB -0.238 38.471 39.000 -0.486 0.000 1.103 28 F HN 0.078 nan 8.300 nan 0.000 0.549 29 N N 3.635 122.357 118.700 0.037 0.000 2.575 29 N HA 0.208 4.949 4.740 0.000 0.000 0.275 29 N C -1.327 174.167 175.510 -0.027 0.000 1.202 29 N CA -0.058 52.984 53.050 -0.014 0.000 0.945 29 N CB -0.013 38.439 38.487 -0.058 0.000 1.247 29 N HN 0.600 nan 8.380 nan 0.000 0.510 30 c N -2.996 115.547 118.600 -0.095 0.000 3.312 30 c HA 0.608 5.178 4.570 0.000 0.000 0.332 30 c C -0.247 173.651 174.090 -0.320 0.000 1.340 30 c CA -0.972 55.290 56.329 -0.112 0.000 1.265 30 c CB 1.043 43.511 42.510 -0.070 0.000 1.563 30 c HN 0.168 nan 8.230 nan 0.000 0.471 31 T N 1.329 115.740 114.554 -0.238 0.000 2.795 31 T HA 0.450 4.800 4.350 0.000 0.000 0.282 31 T C -0.491 174.062 174.700 -0.245 0.000 0.980 31 T CA 0.155 62.072 62.100 -0.306 0.000 1.012 31 T CB 0.435 69.229 68.868 -0.123 0.000 0.936 31 T HN 0.674 nan 8.240 nan 0.000 0.457 32 W N 3.540 124.704 121.300 -0.226 0.000 2.308 32 W HA 0.353 5.013 4.660 0.000 0.000 0.324 32 W C 0.661 177.123 176.519 -0.094 0.000 1.387 32 W CA -1.051 56.176 57.345 -0.196 0.000 1.250 32 W CB 0.496 29.721 29.460 -0.392 0.000 1.257 32 W HN 0.114 nan 8.180 nan 0.000 0.554 33 R N 2.598 123.233 120.500 0.224 0.000 2.534 33 R HA 0.367 4.707 4.340 0.000 0.000 0.301 33 R C 0.676 177.046 176.300 0.117 0.000 0.961 33 R CA -0.875 55.309 56.100 0.140 0.000 0.871 33 R CB 1.064 31.424 30.300 0.100 0.000 1.170 33 R HN 0.652 nan 8.270 nan 0.000 0.446 34 A N 2.664 125.538 122.820 0.091 0.000 2.024 34 A HA -0.174 4.146 4.320 0.000 0.000 0.220 34 A C 1.349 178.954 177.584 0.035 0.000 1.164 34 A CA 1.478 53.543 52.037 0.046 0.000 0.643 34 A CB -0.451 18.570 19.000 0.035 0.000 0.806 34 A HN 0.823 nan 8.150 nan 0.000 0.451 35 N N -0.376 118.357 118.700 0.056 0.000 2.550 35 N HA -0.073 4.667 4.740 0.000 0.000 0.186 35 N C 0.411 175.956 175.510 0.057 0.000 1.110 35 N CA 0.378 53.460 53.050 0.054 0.000 0.912 35 N CB -0.029 38.494 38.487 0.059 0.000 0.968 35 N HN 0.394 nan 8.380 nan 0.000 0.448 36 N N -0.131 118.608 118.700 0.065 0.000 2.280 36 N HA 0.070 4.810 4.740 0.000 0.000 0.192 36 N C -0.893 174.639 175.510 0.035 0.000 1.109 36 N CA 0.161 53.260 53.050 0.081 0.000 0.855 36 N CB 0.781 39.338 38.487 0.117 0.000 0.974 36 N HN -0.104 nan 8.380 nan 0.000 0.482 37 V N 1.785 121.684 119.914 -0.024 0.000 2.304 37 V HA 0.344 4.465 4.120 0.000 0.000 0.269 37 V C -0.186 175.774 176.094 -0.224 0.000 1.036 37 V CA -0.683 61.524 62.300 -0.155 0.000 0.840 37 V CB 0.416 32.154 31.823 -0.142 0.000 1.036 37 V HN 0.130 nan 8.190 nan 0.000 0.466 38 N N 3.115 121.611 118.700 -0.341 0.000 2.453 38 N HA 0.664 5.404 4.740 0.000 0.000 0.290 38 N C -1.241 173.872 175.510 -0.662 0.000 1.250 38 N CA -0.461 52.422 53.050 -0.279 0.000 0.815 38 N CB 2.392 40.817 38.487 -0.103 0.000 1.381 38 N HN 0.345 nan 8.380 nan 0.000 0.510 39 F N 0.073 120.003 119.950 -0.034 0.000 2.518 39 F HA 0.288 4.815 4.527 0.000 0.000 0.323 39 F C 1.102 176.895 175.800 -0.012 0.000 1.129 39 F CA -0.786 57.199 58.000 -0.024 0.000 0.920 39 F CB 1.350 40.361 39.000 0.017 0.000 1.160 39 F HN 0.304 nan 8.300 nan 0.000 0.440 40 T N -1.699 112.908 114.554 0.089 0.000 2.726 40 T HA 0.093 4.443 4.350 0.000 0.000 0.294 40 T C 1.096 175.847 174.700 0.084 0.000 1.013 40 T CA -0.335 61.796 62.100 0.052 0.000 0.996 40 T CB 0.583 69.460 68.868 0.015 0.000 1.016 40 T HN 0.622 nan 8.240 nan 0.000 0.529 41 N N 0.353 119.083 118.700 0.050 0.000 2.396 41 N HA -0.083 4.658 4.740 0.000 0.000 0.180 41 N C 0.545 176.081 175.510 0.044 0.000 1.028 41 N CA 0.898 53.976 53.050 0.048 0.000 0.893 41 N CB -0.390 38.115 38.487 0.029 0.000 0.967 41 N HN 0.805 nan 8.380 nan 0.000 0.440 42 D N -1.441 118.981 120.400 0.036 0.000 2.615 42 D HA 0.255 4.895 4.640 0.000 0.000 0.236 42 D C 0.586 176.906 176.300 0.033 0.000 1.233 42 D CA -0.596 53.419 54.000 0.025 0.000 0.829 42 D CB -0.608 40.195 40.800 0.005 0.000 1.024 42 D HN 0.285 nan 8.370 nan 0.000 0.490 43 G N 0.855 109.697 108.800 0.071 0.000 2.385 43 G HA2 -0.288 3.672 3.960 0.000 0.000 0.294 43 G HA3 -0.288 3.672 3.960 0.000 0.000 0.294 43 G C -0.379 174.569 174.900 0.079 0.000 1.070 43 G CA -0.149 45.013 45.100 0.102 0.000 1.172 43 G HN 0.431 nan 8.290 nan 0.000 0.516 44 K N 0.056 120.504 120.400 0.080 0.000 2.324 44 K HA 0.552 4.872 4.320 0.000 0.000 0.253 44 K C 0.368 176.960 176.600 -0.013 0.000 0.932 44 K CA -1.002 55.310 56.287 0.041 0.000 0.799 44 K CB 2.027 34.546 32.500 0.031 0.000 1.154 44 K HN 0.201 nan 8.250 nan 0.000 0.425 45 L N 3.377 124.545 121.223 -0.092 0.000 2.418 45 L HA 0.153 4.494 4.340 0.000 0.000 0.274 45 L C -0.472 176.277 176.870 -0.203 0.000 1.135 45 L CA 0.380 54.953 54.840 -0.445 0.000 0.870 45 L CB 0.318 42.122 42.059 -0.424 0.000 1.154 45 L HN 0.548 nan 8.230 nan 0.000 0.462 46 K N 6.527 126.732 120.400 -0.324 0.000 2.404 46 K HA 0.388 4.709 4.320 0.000 0.000 0.257 46 K C -0.948 175.597 176.600 -0.091 0.000 1.026 46 K CA -0.568 55.634 56.287 -0.140 0.000 0.951 46 K CB 0.817 33.209 32.500 -0.179 0.000 1.203 46 K HN 0.609 nan 8.250 nan 0.000 0.446 47 L N 3.197 124.459 121.223 0.065 0.000 2.281 47 L HA 0.390 4.730 4.340 0.000 0.000 0.285 47 L C 0.603 177.612 176.870 0.232 0.000 1.074 47 L CA -0.497 54.414 54.840 0.120 0.000 0.817 47 L CB 1.336 43.512 42.059 0.195 0.000 1.168 47 L HN 0.695 nan 8.230 nan 0.000 0.434 48 G N 3.860 112.787 108.800 0.212 0.000 2.513 48 G HA2 0.530 4.490 3.960 0.000 0.000 0.317 48 G HA3 0.530 4.490 3.960 0.000 0.000 0.317 48 G C -1.546 173.384 174.900 0.049 0.000 1.277 48 G CA -0.448 44.765 45.100 0.189 0.000 0.955 48 G HN 0.358 nan 8.290 nan 0.000 0.484 49 L N 3.090 124.258 121.223 -0.092 0.000 2.277 49 L HA 0.702 5.042 4.340 0.000 0.000 0.284 49 L C 0.515 177.362 176.870 -0.038 0.000 1.028 49 L CA -0.460 54.357 54.840 -0.040 0.000 0.835 49 L CB 0.723 42.737 42.059 -0.075 0.000 1.215 49 L HN 0.671 nan 8.230 nan 0.000 0.425 50 T N 0.381 114.960 114.554 0.042 0.000 2.910 50 T HA 0.654 5.005 4.350 0.000 0.000 0.287 50 T C -0.272 174.457 174.700 0.049 0.000 1.050 50 T CA -0.850 61.273 62.100 0.038 0.000 1.011 50 T CB 1.571 70.448 68.868 0.015 0.000 1.195 50 T HN 0.391 nan 8.240 nan 0.000 0.540 51 S N 0.233 115.896 115.700 -0.060 0.000 2.664 51 S HA 0.448 4.918 4.470 0.000 0.000 0.262 51 S C 0.378 174.860 174.600 -0.196 0.000 1.229 51 S CA -0.789 57.233 58.200 -0.297 0.000 1.151 51 S CB 0.283 63.170 63.200 -0.521 0.000 1.054 51 S HN 0.677 nan 8.310 nan 0.000 0.483 52 S N 2.055 117.658 115.700 -0.162 0.000 2.577 52 S HA 0.547 5.017 4.470 0.000 0.000 0.219 52 S C 0.380 174.926 174.600 -0.090 0.000 0.962 52 S CA -0.184 57.963 58.200 -0.088 0.000 0.921 52 S CB 0.357 63.532 63.200 -0.042 0.000 0.789 52 S HN 0.815 nan 8.310 nan 0.000 0.497 53 A N 0.389 123.119 122.820 -0.151 0.000 2.604 53 A HA 0.597 4.917 4.320 0.000 0.000 0.295 53 A C 0.214 177.694 177.584 -0.173 0.000 1.067 53 A CA -0.891 51.074 52.037 -0.121 0.000 0.683 53 A CB 0.176 19.102 19.000 -0.124 0.000 1.281 53 A HN 0.083 nan 8.150 nan 0.000 0.407 54 Y N 2.572 122.790 120.300 -0.136 0.000 1.911 54 Y HA -0.323 4.227 4.550 0.000 0.000 0.244 54 Y C 1.294 177.081 175.900 -0.188 0.000 1.139 54 Y CA 2.905 60.927 58.100 -0.131 0.000 1.070 54 Y CB -0.245 38.173 38.460 -0.069 0.000 0.919 54 Y HN 0.677 nan 8.280 nan 0.000 0.497 55 N N 0.485 118.445 118.700 -1.233 0.000 2.453 55 N HA 0.159 4.900 4.740 0.000 0.000 0.270 55 N C -1.379 173.858 175.510 -0.455 0.000 1.195 55 N CA -0.207 52.359 53.050 -0.807 0.000 0.902 55 N CB -0.056 37.969 38.487 -0.769 0.000 1.186 55 N HN 0.385 nan 8.380 nan 0.000 0.510 56 K N 0.288 120.346 120.400 -0.569 0.000 2.206 56 K HA 0.433 4.753 4.320 0.000 0.000 0.264 56 K C -1.156 175.048 176.600 -0.659 0.000 0.967 56 K CA -0.361 55.704 56.287 -0.369 0.000 0.844 56 K CB 1.244 33.619 32.500 -0.208 0.000 1.099 56 K HN -0.024 nan 8.250 nan 0.000 0.441 57 F N 1.416 121.338 119.950 -0.047 0.000 2.467 57 F HA 0.276 4.803 4.527 0.000 0.000 0.336 57 F C -0.144 175.626 175.800 -0.050 0.000 1.123 57 F CA -0.871 57.113 58.000 -0.027 0.000 0.964 57 F CB 1.621 40.615 39.000 -0.009 0.000 1.136 57 F HN 0.349 nan 8.300 nan 0.000 0.447 58 D N 2.928 123.389 120.400 0.101 0.000 2.280 58 D HA 0.431 5.072 4.640 0.000 0.000 0.236 58 D C -0.378 175.982 176.300 0.098 0.000 1.082 58 D CA 0.000 54.039 54.000 0.065 0.000 0.834 58 D CB 1.457 42.281 40.800 0.040 0.000 1.100 58 D HN 0.622 nan 8.370 nan 0.000 0.486 59 c N 0.648 119.309 118.600 0.103 0.000 2.967 59 c HA 0.998 5.568 4.570 0.000 0.000 0.372 59 c C -0.435 173.905 174.090 0.417 0.000 1.455 59 c CA -0.780 55.672 56.329 0.205 0.000 1.638 59 c CB 0.888 43.494 42.510 0.160 0.000 2.096 59 c HN 0.605 nan 8.230 nan 0.000 0.466 60 A N 0.362 123.534 122.820 0.585 0.000 2.488 60 A HA 0.825 5.145 4.320 0.000 0.000 0.298 60 A C -1.090 176.601 177.584 0.179 0.000 1.044 60 A CA -0.109 52.172 52.037 0.406 0.000 0.693 60 A CB 1.314 20.437 19.000 0.205 0.000 1.272 60 A HN 1.083 nan 8.150 nan 0.000 0.402 61 E N 1.110 121.183 120.200 -0.211 0.000 2.308 61 E HA 0.550 4.900 4.350 0.000 0.000 0.275 61 E C -2.318 174.173 176.600 -0.182 0.000 0.890 61 E CA -0.466 55.663 56.400 -0.452 0.000 0.754 61 E CB 1.824 30.711 29.700 -1.354 0.000 1.207 61 E HN 0.636 nan 8.360 nan 0.000 0.426 62 Y N 4.649 124.817 120.300 -0.220 0.000 2.350 62 Y HA 0.485 5.035 4.550 0.000 0.000 0.338 62 Y C -0.866 175.067 175.900 0.054 0.000 0.961 62 Y CA -0.600 57.454 58.100 -0.075 0.000 1.100 62 Y CB 0.883 39.268 38.460 -0.125 0.000 1.179 62 Y HN 0.577 nan 8.280 nan 0.000 0.454 63 R N 2.603 123.119 120.500 0.027 0.000 2.774 63 R HA 0.541 4.881 4.340 0.000 0.000 0.272 63 R C -1.214 175.061 176.300 -0.043 0.000 1.000 63 R CA -0.584 55.554 56.100 0.064 0.000 0.906 63 R CB 0.952 31.192 30.300 -0.100 0.000 1.227 63 R HN 0.704 nan 8.270 nan 0.000 0.468 64 S N -0.204 115.343 115.700 -0.256 0.000 2.562 64 S HA 0.026 4.496 4.470 0.000 0.000 0.281 64 S C 1.063 175.441 174.600 -0.369 0.000 1.333 64 S CA 0.343 58.157 58.200 -0.644 0.000 1.052 64 S CB 0.745 63.562 63.200 -0.639 0.000 0.884 64 S HN 0.732 nan 8.310 nan 0.000 0.506 65 T N 0.510 114.814 114.554 -0.417 0.000 3.014 65 T HA 0.091 4.441 4.350 0.000 0.000 0.263 65 T C 0.695 175.252 174.700 -0.238 0.000 1.078 65 T CA 0.163 62.110 62.100 -0.255 0.000 1.135 65 T CB -0.507 68.229 68.868 -0.220 0.000 0.895 65 T HN 0.634 nan 8.240 nan 0.000 0.480 66 N N 1.503 120.026 118.700 -0.296 0.000 2.530 66 N HA 0.599 5.339 4.740 0.000 0.000 0.283 66 N C -0.466 174.848 175.510 -0.327 0.000 1.238 66 N CA -0.674 52.162 53.050 -0.357 0.000 0.971 66 N CB 1.682 39.845 38.487 -0.540 0.000 1.195 66 N HN 0.485 nan 8.380 nan 0.000 0.583 67 I N -2.185 118.071 120.570 -0.523 0.000 2.740 67 I HA 0.582 4.752 4.170 0.000 0.000 0.303 67 I C -1.486 174.235 176.117 -0.661 0.000 1.044 67 I CA -0.738 60.346 61.300 -0.361 0.000 1.064 67 I CB 1.565 39.403 38.000 -0.271 0.000 1.249 67 I HN 0.310 nan 8.210 nan 0.000 0.433 68 Y N 2.464 122.675 120.300 -0.147 0.000 2.576 68 Y HA 0.843 5.393 4.550 0.000 0.000 0.346 68 Y C 0.622 176.495 175.900 -0.045 0.000 1.018 68 Y CA -0.455 57.502 58.100 -0.238 0.000 1.050 68 Y CB 2.092 40.250 38.460 -0.502 0.000 1.280 68 Y HN 0.834 nan 8.280 nan 0.000 0.474 69 G N -0.613 108.190 108.800 0.004 0.000 3.175 69 G HA2 0.324 4.284 3.960 0.000 0.000 0.153 69 G HA3 0.324 4.284 3.960 0.000 0.000 0.153 69 G C -1.374 173.362 174.900 -0.273 0.000 1.216 69 G CA -0.643 44.314 45.100 -0.238 0.000 0.943 69 G HN 0.393 nan 8.290 nan 0.000 0.611 70 Y N 0.346 120.410 120.300 -0.392 0.000 2.550 70 Y HA 0.413 4.963 4.550 0.000 0.000 0.343 70 Y C 1.182 177.168 175.900 0.144 0.000 1.245 70 Y CA 1.027 58.913 58.100 -0.358 0.000 1.462 70 Y CB 0.447 38.658 38.460 -0.415 0.000 1.340 70 Y HN 0.982 nan 8.280 nan 0.000 0.604 71 G N 0.288 109.350 108.800 0.437 0.000 2.340 71 G HA2 0.205 4.165 3.960 0.000 0.000 0.282 71 G HA3 0.205 4.165 3.960 0.000 0.000 0.282 71 G C -2.404 172.723 174.900 0.378 0.000 1.312 71 G CA -1.240 44.026 45.100 0.277 0.000 0.942 71 G HN 0.557 nan 8.290 nan 0.000 0.495 72 L N 0.431 121.716 121.223 0.104 0.000 2.275 72 L HA 0.793 5.133 4.340 0.000 0.000 0.288 72 L C -1.179 175.750 176.870 0.098 0.000 1.046 72 L CA -0.819 54.120 54.840 0.165 0.000 0.805 72 L CB 0.668 42.762 42.059 0.059 0.000 1.193 72 L HN 0.486 nan 8.230 nan 0.000 0.426 73 Y N 3.522 123.908 120.300 0.144 0.000 2.328 73 Y HA 0.533 5.084 4.550 0.000 0.000 0.333 73 Y C -0.166 175.742 175.900 0.014 0.000 0.958 73 Y CA -0.709 57.461 58.100 0.115 0.000 1.167 73 Y CB 1.216 39.592 38.460 -0.139 0.000 1.151 73 Y HN 0.557 nan 8.280 nan 0.000 0.470 74 E N 2.116 122.461 120.200 0.241 0.000 2.312 74 E HA 0.766 5.116 4.350 0.000 0.000 0.267 74 E C -1.509 175.094 176.600 0.006 0.000 0.894 74 E CA -1.285 55.214 56.400 0.165 0.000 0.773 74 E CB 3.389 33.294 29.700 0.341 0.000 1.241 74 E HN 0.314 nan 8.360 nan 0.000 0.432 75 V N 0.781 120.549 119.914 -0.243 0.000 3.012 75 V HA 0.517 4.637 4.120 0.000 0.000 0.307 75 V C -1.580 174.173 176.094 -0.568 0.000 1.166 75 V CA -0.441 61.581 62.300 -0.463 0.000 0.974 75 V CB 2.338 33.749 31.823 -0.686 0.000 1.040 75 V HN 0.686 nan 8.190 nan 0.000 0.428 76 S N 7.706 122.853 115.700 -0.922 0.000 2.498 76 S HA 0.830 5.300 4.470 0.000 0.000 0.324 76 S C -0.610 173.901 174.600 -0.150 0.000 1.071 76 S CA -0.535 57.251 58.200 -0.691 0.000 1.113 76 S CB 0.456 62.815 63.200 -1.401 0.000 0.976 76 S HN 1.034 nan 8.310 nan 0.000 0.462 77 M N 2.762 122.428 119.600 0.110 0.000 2.755 77 M HA 0.656 5.136 4.480 0.000 0.000 0.273 77 M C -1.648 174.499 176.300 -0.255 0.000 1.278 77 M CA -1.041 54.246 55.300 -0.022 0.000 0.819 77 M CB 1.897 34.305 32.600 -0.319 0.000 1.694 77 M HN 0.406 nan 8.290 nan 0.000 0.460 78 K N 1.839 121.844 120.400 -0.659 0.000 2.664 78 K HA 0.547 4.867 4.320 0.000 0.000 0.234 78 K C -2.908 173.312 176.600 -0.634 0.000 0.980 78 K CA -1.338 54.474 56.287 -0.792 0.000 0.996 78 K CB 1.606 33.280 32.500 -1.378 0.000 1.190 78 K HN 0.395 nan 8.250 nan 0.000 0.479 79 P HA 0.109 nan 4.420 nan 0.000 0.274 79 P C -0.718 176.387 177.300 -0.324 0.000 1.237 79 P CA -0.418 62.363 63.100 -0.532 0.000 0.793 79 P CB 1.107 32.335 31.700 -0.786 0.000 0.977 80 A N 2.278 124.972 122.820 -0.210 0.000 2.371 80 A HA 0.297 4.617 4.320 0.000 0.000 0.257 80 A C 0.228 177.723 177.584 -0.149 0.000 1.089 80 A CA -0.253 51.696 52.037 -0.148 0.000 0.794 80 A CB 0.010 18.946 19.000 -0.106 0.000 1.029 80 A HN 0.473 nan 8.150 nan 0.000 0.488 81 K N 2.030 122.360 120.400 -0.116 0.000 2.339 81 K HA 0.365 4.685 4.320 0.000 0.000 0.264 81 K C -1.176 175.374 176.600 -0.084 0.000 0.986 81 K CA -0.360 55.865 56.287 -0.103 0.000 0.866 81 K CB 0.481 32.931 32.500 -0.083 0.000 1.103 81 K HN 0.897 nan 8.250 nan 0.000 0.441 82 N N 1.350 119.992 118.700 -0.097 0.000 3.521 82 N HA -0.024 4.717 4.740 0.000 0.000 0.228 82 N C -1.591 173.866 175.510 -0.089 0.000 1.328 82 N CA -0.390 52.621 53.050 -0.065 0.000 0.907 82 N CB 1.909 40.389 38.487 -0.013 0.000 1.487 82 N HN 0.451 nan 8.380 nan 0.000 0.503 83 T N -0.270 114.252 114.554 -0.054 0.000 2.913 83 T HA 0.466 4.816 4.350 0.000 0.000 0.297 83 T C 1.198 175.866 174.700 -0.053 0.000 1.029 83 T CA 1.821 63.873 62.100 -0.081 0.000 1.104 83 T CB -0.052 68.772 68.868 -0.072 0.000 0.964 83 T HN 0.842 nan 8.240 nan 0.000 0.532 84 G N 3.142 111.841 108.800 -0.168 0.000 2.143 84 G HA2 -0.186 3.775 3.960 0.000 0.000 0.249 84 G HA3 -0.186 3.775 3.960 0.000 0.000 0.249 84 G C 0.141 174.775 174.900 -0.442 0.000 0.981 84 G CA 0.460 45.432 45.100 -0.215 0.000 0.665 84 G HN 1.287 nan 8.290 nan 0.000 0.528 85 I N -2.783 117.486 120.570 -0.502 0.000 2.785 85 I HA 0.888 5.058 4.170 0.000 0.000 0.302 85 I C -0.276 175.393 176.117 -0.747 0.000 1.069 85 I CA -1.701 59.194 61.300 -0.675 0.000 1.045 85 I CB 2.450 40.124 38.000 -0.542 0.000 1.236 85 I HN -0.066 nan 8.210 nan 0.000 0.429 86 V N 2.753 122.062 119.914 -1.008 0.000 2.680 86 V HA 0.541 4.661 4.120 0.000 0.000 0.309 86 V C -0.084 175.765 176.094 -0.408 0.000 1.052 86 V CA -0.426 61.401 62.300 -0.787 0.000 0.908 86 V CB 1.720 32.904 31.823 -1.065 0.000 1.001 86 V HN 0.843 nan 8.190 nan 0.000 0.431 87 S N 2.486 118.139 115.700 -0.079 0.000 2.552 87 S HA 0.796 5.266 4.470 0.000 0.000 0.314 87 S C -0.227 174.591 174.600 0.364 0.000 1.099 87 S CA -0.507 57.783 58.200 0.150 0.000 1.070 87 S CB 1.573 64.812 63.200 0.064 0.000 0.998 87 S HN 1.067 nan 8.310 nan 0.000 0.474 88 S N 2.355 118.370 115.700 0.524 0.000 2.685 88 S HA 0.866 5.337 4.470 0.000 0.000 0.282 88 S C -1.433 173.662 174.600 0.825 0.000 1.159 88 S CA -0.838 57.738 58.200 0.627 0.000 0.833 88 S CB 1.568 65.114 63.200 0.578 0.000 1.151 88 S HN 0.564 nan 8.310 nan 0.000 0.485 89 F N 2.010 122.375 119.950 0.692 0.000 2.585 89 F HA 0.747 5.274 4.527 0.000 0.000 0.319 89 F C -1.776 174.493 175.800 0.782 0.000 1.165 89 F CA -0.982 57.411 58.000 0.655 0.000 0.949 89 F CB 1.209 40.566 39.000 0.593 0.000 1.218 89 F HN 0.845 nan 8.300 nan 0.000 0.453 90 F N 1.771 121.558 119.950 -0.271 0.000 2.741 90 F HA 0.751 5.278 4.527 0.000 0.000 0.313 90 F C -1.046 174.666 175.800 -0.147 0.000 1.153 90 F CA -0.892 57.063 58.000 -0.075 0.000 0.931 90 F CB 0.755 39.858 39.000 0.172 0.000 1.335 90 F HN 0.451 nan 8.300 nan 0.000 0.460 91 T N -0.778 113.849 114.554 0.121 0.000 2.928 91 T HA 0.668 5.019 4.350 0.000 0.000 0.284 91 T C -1.652 173.211 174.700 0.272 0.000 1.008 91 T CA -0.515 61.600 62.100 0.024 0.000 1.057 91 T CB 1.754 70.564 68.868 -0.097 0.000 1.018 91 T HN 1.028 nan 8.240 nan 0.000 0.493 92 Y N 0.545 120.883 120.300 0.063 0.000 2.348 92 Y HA 0.496 5.046 4.550 0.000 0.000 0.321 92 Y C -0.866 175.093 175.900 0.099 0.000 1.163 92 Y CA -0.545 57.650 58.100 0.159 0.000 1.070 92 Y CB 1.920 40.491 38.460 0.184 0.000 1.250 92 Y HN 1.068 nan 8.280 nan 0.000 0.425 93 T N 3.956 118.051 114.554 -0.765 0.000 2.886 93 T HA 0.811 5.161 4.350 0.000 0.000 0.292 93 T C -0.296 173.913 174.700 -0.819 0.000 1.012 93 T CA 0.296 62.008 62.100 -0.647 0.000 0.982 93 T CB 1.056 69.710 68.868 -0.356 0.000 1.018 93 T HN 1.014 nan 8.240 nan 0.000 0.451 94 G N 3.579 112.025 108.800 -0.589 0.000 3.354 94 G HA2 0.496 4.456 3.960 0.000 0.000 0.174 94 G HA3 0.496 4.456 3.960 0.000 0.000 0.174 94 G C -2.066 172.719 174.900 -0.192 0.000 1.140 94 G CA -0.665 44.259 45.100 -0.293 0.000 0.897 94 G HN 0.487 nan 8.290 nan 0.000 0.685 95 P HA 0.157 nan 4.420 nan 0.000 0.241 95 P C 1.722 178.983 177.300 -0.064 0.000 1.191 95 P CA 1.181 64.242 63.100 -0.065 0.000 0.771 95 P CB 0.249 31.928 31.700 -0.034 0.000 0.929 96 A N 1.367 124.150 122.820 -0.062 0.000 1.927 96 A HA -0.206 4.114 4.320 0.000 0.000 0.220 96 A C 1.572 179.168 177.584 0.019 0.000 1.185 96 A CA 1.714 53.749 52.037 -0.002 0.000 0.639 96 A CB -1.576 17.478 19.000 0.090 0.000 0.820 96 A HN 0.446 nan 8.150 nan 0.000 0.451 97 H N -3.338 115.724 119.070 -0.013 0.000 2.591 97 H HA 0.436 4.992 4.556 0.000 0.000 0.241 97 H C 0.638 175.955 175.328 -0.019 0.000 1.292 97 H CA -0.104 55.930 56.048 -0.024 0.000 1.022 97 H CB -1.032 28.709 29.762 -0.035 0.000 1.875 97 H HN 0.672 nan 8.280 nan 0.000 0.570 98 G N 2.316 111.110 108.800 -0.010 0.000 2.395 98 G HA2 -0.302 3.658 3.960 0.000 0.000 0.292 98 G HA3 -0.302 3.658 3.960 0.000 0.000 0.292 98 G C -0.035 174.853 174.900 -0.020 0.000 0.953 98 G CA 1.061 46.156 45.100 -0.009 0.000 1.207 98 G HN 0.870 nan 8.290 nan 0.000 0.503 99 T N -2.354 112.144 114.554 -0.092 0.000 2.669 99 T HA 0.715 5.065 4.350 0.000 0.000 0.283 99 T C 0.094 174.768 174.700 -0.044 0.000 1.019 99 T CA -0.652 61.406 62.100 -0.071 0.000 1.039 99 T CB 1.277 70.064 68.868 -0.135 0.000 1.374 99 T HN 0.446 nan 8.240 nan 0.000 0.523 100 Q N -0.302 119.496 119.800 -0.004 0.000 2.414 100 Q HA 0.446 4.786 4.340 0.000 0.000 0.206 100 Q C -1.038 175.018 176.000 0.094 0.000 1.058 100 Q CA -0.788 55.045 55.803 0.050 0.000 1.025 100 Q CB 0.291 29.061 28.738 0.053 0.000 1.196 100 Q HN 0.733 nan 8.270 nan 0.000 0.586 101 W N 1.428 122.683 121.300 -0.075 0.000 2.308 101 W HA 0.442 5.102 4.660 0.000 0.000 0.311 101 W C -1.604 174.875 176.519 -0.067 0.000 1.088 101 W CA -0.977 56.293 57.345 -0.124 0.000 1.309 101 W CB 0.454 29.858 29.460 -0.093 0.000 1.229 101 W HN 0.501 nan 8.180 nan 0.000 0.427 102 D N 4.209 124.688 120.400 0.132 0.000 2.375 102 D HA 0.342 4.982 4.640 0.000 0.000 0.247 102 D C -1.013 175.353 176.300 0.109 0.000 1.061 102 D CA -0.217 53.802 54.000 0.032 0.000 0.834 102 D CB 1.789 42.607 40.800 0.030 0.000 1.247 102 D HN 0.497 nan 8.370 nan 0.000 0.489 103 E N 1.781 122.070 120.200 0.148 0.000 2.352 103 E HA 0.523 4.874 4.350 0.000 0.000 0.280 103 E C -1.642 175.053 176.600 0.158 0.000 0.930 103 E CA -0.653 55.921 56.400 0.290 0.000 0.765 103 E CB 1.428 31.585 29.700 0.761 0.000 1.219 103 E HN 0.307 nan 8.360 nan 0.000 0.434 104 I N 3.247 123.821 120.570 0.007 0.000 2.436 104 I HA 0.398 4.569 4.170 0.000 0.000 0.289 104 I C -0.856 175.289 176.117 0.048 0.000 1.010 104 I CA -0.570 60.614 61.300 -0.194 0.000 1.098 104 I CB 1.764 39.197 38.000 -0.946 0.000 1.266 104 I HN 0.416 nan 8.210 nan 0.000 0.434 105 D N 6.897 127.447 120.400 0.250 0.000 2.527 105 D HA 0.614 5.254 4.640 0.000 0.000 0.233 105 D C -0.659 175.972 176.300 0.552 0.000 1.063 105 D CA -0.248 53.998 54.000 0.410 0.000 0.880 105 D CB 3.095 44.076 40.800 0.301 0.000 1.457 105 D HN 0.243 nan 8.370 nan 0.000 0.475 106 I N 1.367 122.288 120.570 0.584 0.000 2.503 106 I HA 0.172 4.342 4.170 0.000 0.000 0.282 106 I C -0.638 175.612 176.117 0.222 0.000 1.059 106 I CA -0.412 61.169 61.300 0.469 0.000 1.081 106 I CB 1.504 39.910 38.000 0.675 0.000 1.210 106 I HN 0.064 nan 8.210 nan 0.000 0.450 107 E N 5.911 126.071 120.200 -0.067 0.000 2.234 107 E HA 0.502 4.852 4.350 0.000 0.000 0.266 107 E C -1.476 174.872 176.600 -0.420 0.000 0.877 107 E CA -0.727 55.623 56.400 -0.084 0.000 0.758 107 E CB 2.601 32.340 29.700 0.065 0.000 1.170 107 E HN 0.257 nan 8.360 nan 0.000 0.415 108 F N 2.522 122.401 119.950 -0.118 0.000 2.361 108 F HA 0.288 4.815 4.527 0.000 0.000 0.364 108 F C 0.009 175.649 175.800 -0.266 0.000 1.117 108 F CA -0.872 57.008 58.000 -0.201 0.000 1.071 108 F CB 0.708 39.592 39.000 -0.195 0.000 1.188 108 F HN 0.196 nan 8.300 nan 0.000 0.464 109 L N 3.664 124.778 121.223 -0.181 0.000 2.369 109 L HA 0.261 4.601 4.340 0.000 0.000 0.279 109 L C 1.514 178.241 176.870 -0.239 0.000 1.108 109 L CA -0.223 54.418 54.840 -0.332 0.000 0.852 109 L CB 0.450 42.256 42.059 -0.422 0.000 1.169 109 L HN 0.906 nan 8.230 nan 0.000 0.452 110 G N 3.421 112.058 108.800 -0.271 0.000 2.479 110 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 110 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 110 G C 1.504 176.303 174.900 -0.168 0.000 1.115 110 G CA 0.555 45.534 45.100 -0.202 0.000 0.757 110 G HN 0.853 nan 8.290 nan 0.000 0.560 111 K N -0.337 119.946 120.400 -0.195 0.000 2.362 111 K HA -0.051 4.269 4.320 0.000 0.000 0.200 111 K C 0.026 176.549 176.600 -0.128 0.000 1.046 111 K CA 1.255 57.449 56.287 -0.155 0.000 0.952 111 K CB 0.285 32.684 32.500 -0.169 0.000 0.753 111 K HN 0.164 nan 8.250 nan 0.000 0.466 112 D N 1.325 121.645 120.400 -0.133 0.000 2.823 112 D HA -0.002 4.638 4.640 0.000 0.000 0.255 112 D C -0.019 176.226 176.300 -0.092 0.000 1.257 112 D CA -0.231 53.704 54.000 -0.108 0.000 0.803 112 D CB 0.715 41.447 40.800 -0.113 0.000 1.384 112 D HN 0.181 nan 8.370 nan 0.000 0.541 113 T N -2.053 112.458 114.554 -0.073 0.000 3.440 113 T HA -0.059 4.291 4.350 0.000 0.000 0.260 113 T C 1.285 175.955 174.700 -0.049 0.000 1.188 113 T CA 0.666 62.741 62.100 -0.042 0.000 1.020 113 T CB -0.167 68.655 68.868 -0.077 0.000 0.963 113 T HN 0.101 nan 8.240 nan 0.000 0.556 114 T N 0.323 114.827 114.554 -0.083 0.000 3.069 114 T HA 0.307 4.657 4.350 0.000 0.000 0.252 114 T C 0.216 174.806 174.700 -0.183 0.000 1.053 114 T CA -0.069 61.956 62.100 -0.125 0.000 0.964 114 T CB 0.053 68.865 68.868 -0.093 0.000 1.005 114 T HN 0.446 nan 8.240 nan 0.000 0.532 115 K N 0.298 120.604 120.400 -0.156 0.000 2.443 115 K HA 0.709 5.029 4.320 0.000 0.000 0.251 115 K C -1.377 175.072 176.600 -0.252 0.000 0.972 115 K CA -0.828 55.331 56.287 -0.213 0.000 0.833 115 K CB 2.692 35.073 32.500 -0.199 0.000 1.317 115 K HN -0.110 nan 8.250 nan 0.000 0.441 116 V N 0.047 119.699 119.914 -0.436 0.000 2.960 116 V HA 0.474 4.594 4.120 0.000 0.000 0.315 116 V C -0.966 174.653 176.094 -0.790 0.000 1.087 116 V CA -1.037 60.826 62.300 -0.728 0.000 0.982 116 V CB 1.692 32.975 31.823 -0.901 0.000 1.039 116 V HN 0.705 nan 8.190 nan 0.000 0.437 117 Q N 1.407 120.757 119.800 -0.750 0.000 2.341 117 Q HA 0.577 4.917 4.340 0.000 0.000 0.268 117 Q C -1.977 173.685 176.000 -0.563 0.000 1.013 117 Q CA -0.491 54.961 55.803 -0.586 0.000 0.798 117 Q CB 1.406 29.997 28.738 -0.245 0.000 1.253 117 Q HN 0.646 nan 8.270 nan 0.000 0.457 118 F N 2.340 122.006 119.950 -0.473 0.000 2.399 118 F HA 0.604 5.131 4.527 0.000 0.000 0.328 118 F C 0.530 176.045 175.800 -0.475 0.000 1.084 118 F CA -0.819 56.760 58.000 -0.701 0.000 1.053 118 F CB 1.292 39.392 39.000 -1.500 0.000 1.209 118 F HN 0.595 nan 8.300 nan 0.000 0.502 119 N N 0.387 119.051 118.700 -0.060 0.000 3.265 119 N HA 0.391 5.131 4.740 0.000 0.000 0.235 119 N C -2.097 173.592 175.510 0.298 0.000 1.343 119 N CA -0.768 52.320 53.050 0.063 0.000 0.904 119 N CB 1.263 39.738 38.487 -0.021 0.000 1.492 119 N HN 0.487 nan 8.380 nan 0.000 0.504 120 Y N -0.699 119.624 120.300 0.039 0.000 2.544 120 Y HA 0.711 5.261 4.550 0.000 0.000 0.342 120 Y C -1.920 173.866 175.900 -0.190 0.000 1.062 120 Y CA -0.997 57.102 58.100 -0.001 0.000 1.023 120 Y CB 0.738 39.176 38.460 -0.036 0.000 1.308 120 Y HN 0.398 nan 8.280 nan 0.000 0.457 121 Y N 1.034 121.348 120.300 0.024 0.000 2.352 121 Y HA 0.696 5.246 4.550 0.000 0.000 0.339 121 Y C -0.391 175.413 175.900 -0.160 0.000 0.992 121 Y CA -0.827 57.120 58.100 -0.255 0.000 1.100 121 Y CB 2.634 40.656 38.460 -0.730 0.000 1.192 121 Y HN 0.738 nan 8.280 nan 0.000 0.458 122 T N 4.348 118.879 114.554 -0.038 0.000 2.906 122 T HA 0.215 4.566 4.350 0.000 0.000 0.302 122 T C -0.607 174.070 174.700 -0.039 0.000 1.002 122 T CA -1.082 61.029 62.100 0.018 0.000 0.988 122 T CB 0.321 69.261 68.868 0.121 0.000 0.972 122 T HN 0.675 nan 8.240 nan 0.000 0.447 123 N N 2.205 120.884 118.700 -0.036 0.000 2.714 123 N HA -0.230 4.510 4.740 0.000 0.000 0.252 123 N C 1.184 176.653 175.510 -0.068 0.000 1.014 123 N CA 1.550 54.587 53.050 -0.022 0.000 0.735 123 N CB -1.305 37.189 38.487 0.011 0.000 0.924 123 N HN 1.355 nan 8.380 nan 0.000 0.540 124 G N -2.867 105.804 108.800 -0.215 0.000 2.184 124 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 124 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 124 G C 0.039 174.807 174.900 -0.220 0.000 0.975 124 G CA 0.481 45.400 45.100 -0.302 0.000 0.642 124 G HN 0.533 nan 8.290 nan 0.000 0.536 125 V N 0.310 120.123 119.914 -0.168 0.000 2.435 125 V HA 0.823 4.943 4.120 0.000 0.000 0.290 125 V C 1.011 176.873 176.094 -0.386 0.000 1.030 125 V CA 0.300 62.491 62.300 -0.181 0.000 0.881 125 V CB 1.276 33.017 31.823 -0.137 0.000 0.983 125 V HN 0.649 nan 8.190 nan 0.000 0.445 126 G N 2.137 110.575 108.800 -0.603 0.000 3.364 126 G HA2 0.583 4.543 3.960 0.000 0.000 0.191 126 G HA3 0.583 4.543 3.960 0.000 0.000 0.191 126 G C 0.653 174.884 174.900 -1.115 0.000 1.352 126 G CA -0.066 44.339 45.100 -1.159 0.000 0.758 126 G HN 1.701 nan 8.290 nan 0.000 0.730 127 G N -0.697 107.594 108.800 -0.849 0.000 2.333 127 G HA2 -0.187 3.773 3.960 0.000 0.000 0.296 127 G HA3 -0.187 3.773 3.960 0.000 0.000 0.296 127 G C 0.127 174.560 174.900 -0.778 0.000 1.059 127 G CA 0.888 45.602 45.100 -0.644 0.000 1.050 127 G HN 0.915 nan 8.290 nan 0.000 0.508 128 H N -0.876 117.940 119.070 -0.423 0.000 2.662 128 H HA 0.303 4.859 4.556 0.000 0.000 0.268 128 H C 0.819 176.012 175.328 -0.226 0.000 1.152 128 H CA -0.319 55.528 56.048 -0.335 0.000 1.072 128 H CB 0.529 29.964 29.762 -0.545 0.000 1.660 128 H HN 0.535 nan 8.280 nan 0.000 0.584 129 E N 1.836 121.930 120.200 -0.176 0.000 2.534 129 E HA 0.063 4.413 4.350 0.000 0.000 0.264 129 E C 0.102 176.580 176.600 -0.202 0.000 0.981 129 E CA 0.504 56.797 56.400 -0.178 0.000 0.948 129 E CB 0.436 30.033 29.700 -0.172 0.000 0.934 129 E HN 0.025 nan 8.360 nan 0.000 0.459 130 K N 1.851 122.071 120.400 -0.300 0.000 2.615 130 K HA 0.354 4.675 4.320 0.000 0.000 0.249 130 K C -1.965 174.366 176.600 -0.448 0.000 0.977 130 K CA -0.607 55.444 56.287 -0.392 0.000 0.833 130 K CB 1.297 33.376 32.500 -0.702 0.000 1.208 130 K HN 0.289 nan 8.250 nan 0.000 0.443 131 V N 6.031 125.743 119.914 -0.337 0.000 2.435 131 V HA 0.594 4.714 4.120 0.000 0.000 0.290 131 V C -0.089 175.811 176.094 -0.323 0.000 1.030 131 V CA -0.787 61.297 62.300 -0.361 0.000 0.881 131 V CB 1.043 32.720 31.823 -0.242 0.000 0.983 131 V HN 0.748 nan 8.190 nan 0.000 0.445 132 I N 2.134 122.465 120.570 -0.398 0.000 2.785 132 I HA 0.749 4.919 4.170 0.000 0.000 0.302 132 I C -0.074 175.909 176.117 -0.224 0.000 1.069 132 I CA -0.276 60.872 61.300 -0.254 0.000 1.045 132 I CB 2.445 40.354 38.000 -0.152 0.000 1.236 132 I HN 0.368 nan 8.210 nan 0.000 0.429 133 S N 4.601 120.213 115.700 -0.147 0.000 2.499 133 S HA 0.476 4.946 4.470 0.000 0.000 0.279 133 S C 1.048 175.538 174.600 -0.183 0.000 1.219 133 S CA -0.688 57.419 58.200 -0.155 0.000 1.062 133 S CB 1.181 64.315 63.200 -0.109 0.000 0.978 133 S HN 0.655 nan 8.310 nan 0.000 0.489 134 L N 2.275 123.309 121.223 -0.316 0.000 2.156 134 L HA 0.095 4.435 4.340 0.000 0.000 0.208 134 L C 2.077 178.666 176.870 -0.468 0.000 1.095 134 L CA 0.887 55.358 54.840 -0.614 0.000 0.770 134 L CB -0.798 40.563 42.059 -1.162 0.000 0.914 134 L HN 1.026 nan 8.230 nan 0.000 0.439 135 G N 0.468 109.138 108.800 -0.217 0.000 2.179 135 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 135 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 135 G C 0.141 175.126 174.900 0.141 0.000 0.977 135 G CA 0.394 45.497 45.100 0.006 0.000 0.641 135 G HN 0.407 nan 8.290 nan 0.000 0.533 136 F N -1.423 118.530 119.950 0.005 0.000 2.686 136 F HA 0.731 5.258 4.527 0.000 0.000 0.311 136 F C -0.982 174.812 175.800 -0.009 0.000 1.128 136 F CA -1.864 56.141 58.000 0.007 0.000 0.946 136 F CB 0.970 39.980 39.000 0.016 0.000 1.336 136 F HN -0.043 nan 8.300 nan 0.000 0.457 137 D N 1.585 122.140 120.400 0.258 0.000 2.347 137 D HA 0.446 5.086 4.640 0.000 0.000 0.235 137 D C 1.038 177.481 176.300 0.238 0.000 1.149 137 D CA 0.199 54.281 54.000 0.137 0.000 0.850 137 D CB 1.720 42.563 40.800 0.073 0.000 1.061 137 D HN 0.864 nan 8.370 nan 0.000 0.487 138 A N 3.203 126.118 122.820 0.159 0.000 1.986 138 A HA -0.212 4.108 4.320 0.000 0.000 0.220 138 A C 2.036 179.607 177.584 -0.022 0.000 1.171 138 A CA 2.090 54.217 52.037 0.151 0.000 0.640 138 A CB -0.598 18.360 19.000 -0.070 0.000 0.811 138 A HN 0.632 nan 8.150 nan 0.000 0.451 139 S N -0.502 115.148 115.700 -0.082 0.000 2.555 139 S HA -0.047 4.423 4.470 0.000 0.000 0.230 139 S C 1.464 176.002 174.600 -0.105 0.000 0.978 139 S CA 1.101 59.215 58.200 -0.143 0.000 0.934 139 S CB -0.223 62.902 63.200 -0.124 0.000 0.766 139 S HN 0.677 nan 8.310 nan 0.000 0.533 140 K N 0.807 121.193 120.400 -0.022 0.000 2.314 140 K HA 0.327 4.647 4.320 0.000 0.000 0.198 140 K C 1.064 177.642 176.600 -0.037 0.000 1.045 140 K CA 0.557 56.838 56.287 -0.011 0.000 0.988 140 K CB 0.175 32.698 32.500 0.040 0.000 0.783 140 K HN 0.474 nan 8.250 nan 0.000 0.484 141 G N 0.025 108.793 108.800 -0.053 0.000 2.600 141 G HA2 0.423 4.383 3.960 0.000 0.000 0.293 141 G HA3 0.423 4.383 3.960 0.000 0.000 0.293 141 G C -1.633 173.166 174.900 -0.169 0.000 1.408 141 G CA -0.991 44.050 45.100 -0.098 0.000 0.782 141 G HN -0.055 nan 8.290 nan 0.000 0.482 142 F N 0.643 120.531 119.950 -0.105 0.000 2.456 142 F HA 0.578 5.105 4.527 0.000 0.000 0.358 142 F C 0.860 176.522 175.800 -0.229 0.000 1.095 142 F CA 0.421 58.358 58.000 -0.106 0.000 1.216 142 F CB 1.157 40.086 39.000 -0.117 0.000 1.125 142 F HN 0.354 nan 8.300 nan 0.000 0.549 143 H N -0.806 118.278 119.070 0.024 0.000 2.941 143 H HA 0.541 5.097 4.556 0.000 0.000 0.344 143 H C -0.829 174.291 175.328 -0.346 0.000 1.235 143 H CA -0.898 55.036 56.048 -0.191 0.000 1.149 143 H CB 1.789 31.389 29.762 -0.269 0.000 1.885 143 H HN 0.397 nan 8.280 nan 0.000 0.558 144 T N 1.735 116.103 114.554 -0.310 0.000 2.779 144 T HA 0.416 4.766 4.350 0.000 0.000 0.280 144 T C -1.280 173.206 174.700 -0.356 0.000 0.987 144 T CA -0.620 61.329 62.100 -0.252 0.000 0.966 144 T CB 0.048 68.912 68.868 -0.006 0.000 0.933 144 T HN 0.276 nan 8.240 nan 0.000 0.442 145 Y N 1.131 121.548 120.300 0.194 0.000 2.409 145 Y HA 0.733 5.283 4.550 0.000 0.000 0.343 145 Y C 0.167 176.199 175.900 0.221 0.000 0.973 145 Y CA -1.059 57.222 58.100 0.301 0.000 1.064 145 Y CB 1.883 40.583 38.460 0.400 0.000 1.207 145 Y HN 0.853 nan 8.280 nan 0.000 0.452 146 A N 2.688 125.796 122.820 0.480 0.000 2.609 146 A HA 0.895 5.215 4.320 0.000 0.000 0.291 146 A C -1.952 175.905 177.584 0.455 0.000 1.096 146 A CA -0.799 51.447 52.037 0.348 0.000 0.684 146 A CB 1.200 20.365 19.000 0.276 0.000 1.282 146 A HN 0.681 nan 8.150 nan 0.000 0.412 147 F N -0.292 119.894 119.950 0.394 0.000 2.556 147 F HA 0.723 5.251 4.527 0.000 0.000 0.314 147 F C -0.817 175.173 175.800 0.317 0.000 1.106 147 F CA -1.182 56.878 58.000 0.100 0.000 0.911 147 F CB 1.615 40.362 39.000 -0.421 0.000 1.190 147 F HN 0.384 nan 8.300 nan 0.000 0.448 148 D N 3.059 123.749 120.400 0.484 0.000 2.359 148 D HA 0.113 4.753 4.640 0.000 0.000 0.230 148 D C -1.651 175.010 176.300 0.602 0.000 1.118 148 D CA -0.124 54.197 54.000 0.535 0.000 0.844 148 D CB 0.705 41.815 40.800 0.516 0.000 1.059 148 D HN 0.691 nan 8.370 nan 0.000 0.493 149 W N 6.608 128.193 121.300 0.475 0.000 2.288 149 W HA 0.318 4.978 4.660 0.000 0.000 0.325 149 W C -1.008 175.667 176.519 0.260 0.000 1.019 149 W CA -0.628 56.938 57.345 0.370 0.000 1.403 149 W CB 0.262 30.000 29.460 0.465 0.000 1.226 149 W HN 0.217 nan 8.180 nan 0.000 0.391 150 Q N 5.891 125.609 119.800 -0.136 0.000 2.333 150 Q HA 0.370 4.710 4.340 0.000 0.000 0.266 150 Q C -1.787 173.670 176.000 -0.906 0.000 1.053 150 Q CA -2.080 53.266 55.803 -0.760 0.000 0.890 150 Q CB 0.805 29.000 28.738 -0.905 0.000 1.337 150 Q HN 0.195 nan 8.270 nan 0.000 0.474 151 P HA -0.042 nan 4.420 nan 0.000 0.225 151 P C 0.546 177.658 177.300 -0.313 0.000 1.148 151 P CA 1.177 63.824 63.100 -0.756 0.000 0.779 151 P CB 0.210 31.505 31.700 -0.675 0.000 0.780 152 G N -2.359 106.222 108.800 -0.366 0.000 3.695 152 G HA2 0.346 4.307 3.960 0.000 0.000 0.277 152 G HA3 0.346 4.307 3.960 0.000 0.000 0.277 152 G C -0.620 174.249 174.900 -0.053 0.000 1.001 152 G CA -0.036 44.968 45.100 -0.161 0.000 0.837 152 G HN 0.222 nan 8.290 nan 0.000 0.492 153 Y N -1.638 118.634 120.300 -0.048 0.000 2.732 153 Y HA 0.702 5.252 4.550 0.000 0.000 0.342 153 Y C -1.997 173.858 175.900 -0.076 0.000 1.203 153 Y CA -2.960 55.096 58.100 -0.073 0.000 1.092 153 Y CB 0.577 38.998 38.460 -0.065 0.000 1.345 153 Y HN -0.083 nan 8.280 nan 0.000 0.458 154 I N 2.360 123.022 120.570 0.155 0.000 2.545 154 I HA 0.549 4.719 4.170 0.000 0.000 0.292 154 I C -1.021 174.915 176.117 -0.301 0.000 1.040 154 I CA -0.972 60.239 61.300 -0.147 0.000 1.068 154 I CB 2.404 39.975 38.000 -0.715 0.000 1.251 154 I HN 0.574 nan 8.210 nan 0.000 0.424 155 K N 5.434 125.654 120.400 -0.300 0.000 2.471 155 K HA 0.441 4.761 4.320 0.000 0.000 0.252 155 K C -1.656 174.675 176.600 -0.448 0.000 0.938 155 K CA -0.656 55.417 56.287 -0.357 0.000 0.796 155 K CB 2.171 34.498 32.500 -0.287 0.000 1.161 155 K HN 0.417 nan 8.250 nan 0.000 0.425 156 W N 3.124 124.197 121.300 -0.378 0.000 2.469 156 W HA 0.337 4.997 4.660 0.000 0.000 0.320 156 W C -0.450 175.773 176.519 -0.493 0.000 1.086 156 W CA -0.477 56.618 57.345 -0.416 0.000 1.211 156 W CB 1.074 29.878 29.460 -1.094 0.000 1.298 156 W HN 0.508 nan 8.180 nan 0.000 0.525 157 Y N 0.344 120.811 120.300 0.279 0.000 2.570 157 Y HA 0.566 5.116 4.550 0.000 0.000 0.345 157 Y C -0.142 175.980 175.900 0.370 0.000 1.014 157 Y CA -1.181 57.087 58.100 0.280 0.000 1.063 157 Y CB 1.735 40.319 38.460 0.208 0.000 1.272 157 Y HN -0.067 nan 8.280 nan 0.000 0.477 158 V N 1.385 121.599 119.914 0.500 0.000 2.623 158 V HA 0.241 4.361 4.120 0.000 0.000 0.304 158 V C -0.768 175.500 176.094 0.290 0.000 1.054 158 V CA -1.278 61.266 62.300 0.407 0.000 0.882 158 V CB 1.611 33.718 31.823 0.474 0.000 1.002 158 V HN 0.916 nan 8.190 nan 0.000 0.424 159 D N 3.833 124.328 120.400 0.159 0.000 2.860 159 D HA -0.222 4.418 4.640 0.000 0.000 0.229 159 D C 1.337 177.730 176.300 0.154 0.000 1.169 159 D CA 2.143 56.224 54.000 0.135 0.000 0.737 159 D CB -0.951 39.947 40.800 0.162 0.000 1.080 159 D HN 1.522 nan 8.370 nan 0.000 0.424 160 G N -2.496 106.416 108.800 0.188 0.000 2.213 160 G HA2 -0.276 3.684 3.960 0.000 0.000 0.226 160 G HA3 -0.276 3.684 3.960 0.000 0.000 0.226 160 G C 0.274 175.330 174.900 0.259 0.000 0.992 160 G CA 0.048 45.239 45.100 0.152 0.000 0.632 160 G HN 0.568 nan 8.290 nan 0.000 0.511 161 V N 3.054 123.167 119.914 0.331 0.000 2.364 161 V HA 0.476 4.596 4.120 0.000 0.000 0.272 161 V C 1.236 177.546 176.094 0.360 0.000 1.036 161 V CA -0.850 61.646 62.300 0.327 0.000 0.880 161 V CB 1.636 33.603 31.823 0.240 0.000 0.991 161 V HN 0.389 nan 8.190 nan 0.000 0.460 162 L N 6.243 127.642 121.223 0.293 0.000 2.628 162 L HA 0.071 4.411 4.340 0.000 0.000 0.274 162 L C 1.134 178.024 176.870 0.033 0.000 1.209 162 L CA 0.717 55.515 54.840 -0.070 0.000 0.930 162 L CB 0.422 42.448 42.059 -0.055 0.000 1.183 162 L HN 0.764 nan 8.230 nan 0.000 0.492 163 K N 2.974 123.399 120.400 0.042 0.000 2.399 163 K HA 0.117 4.438 4.320 0.000 0.000 0.196 163 K C -0.216 176.557 176.600 0.289 0.000 1.117 163 K CA 0.080 56.496 56.287 0.216 0.000 0.965 163 K CB 0.763 33.500 32.500 0.395 0.000 0.983 163 K HN 0.610 nan 8.250 nan 0.000 0.531 164 H N -0.470 118.656 119.070 0.093 0.000 3.079 164 H HA 0.331 4.888 4.556 0.000 0.000 0.356 164 H C -1.642 173.800 175.328 0.190 0.000 1.221 164 H CA -0.324 55.831 56.048 0.179 0.000 1.185 164 H CB 1.716 31.637 29.762 0.266 0.000 1.882 164 H HN -0.156 nan 8.280 nan 0.000 0.543 165 T N 2.818 117.010 114.554 -0.602 0.000 2.886 165 T HA 0.777 5.127 4.350 0.000 0.000 0.292 165 T C -0.972 173.529 174.700 -0.331 0.000 1.012 165 T CA -0.351 61.540 62.100 -0.347 0.000 0.982 165 T CB 1.470 70.198 68.868 -0.233 0.000 1.018 165 T HN 0.754 nan 8.240 nan 0.000 0.451 166 A N 1.462 124.238 122.820 -0.073 0.000 2.343 166 A HA 0.728 5.048 4.320 0.000 0.000 0.316 166 A C 0.914 178.497 177.584 -0.002 0.000 1.104 166 A CA -0.596 51.462 52.037 0.035 0.000 0.768 166 A CB 1.068 20.191 19.000 0.205 0.000 1.213 166 A HN 0.940 nan 8.150 nan 0.000 0.456 167 T N -1.242 113.335 114.554 0.039 0.000 2.975 167 T HA 0.523 4.873 4.350 0.000 0.000 0.257 167 T C 0.636 175.368 174.700 0.054 0.000 1.003 167 T CA 0.787 62.917 62.100 0.050 0.000 0.932 167 T CB 0.036 68.939 68.868 0.059 0.000 1.087 167 T HN 1.366 nan 8.240 nan 0.000 0.512 168 A N 1.617 124.490 122.820 0.088 0.000 2.305 168 A HA 0.647 4.967 4.320 0.000 0.000 0.322 168 A C 0.253 177.923 177.584 0.144 0.000 1.187 168 A CA -0.717 51.386 52.037 0.109 0.000 0.825 168 A CB -0.264 18.813 19.000 0.129 0.000 1.164 168 A HN 0.474 nan 8.150 nan 0.000 0.498 169 N N 0.116 118.887 118.700 0.119 0.000 2.698 169 N HA -0.157 4.583 4.740 0.000 0.000 0.258 169 N C -0.360 175.256 175.510 0.177 0.000 0.978 169 N CA 0.417 53.550 53.050 0.137 0.000 0.777 169 N CB -1.242 37.327 38.487 0.136 0.000 0.907 169 N HN 0.527 nan 8.380 nan 0.000 0.543 170 I N 0.722 121.347 120.570 0.091 0.000 2.668 170 I HA 0.069 4.239 4.170 0.000 0.000 0.285 170 I C -1.210 175.018 176.117 0.185 0.000 1.168 170 I CA -2.515 58.800 61.300 0.025 0.000 1.424 170 I CB -0.517 37.509 38.000 0.044 0.000 1.377 170 I HN 0.137 nan 8.210 nan 0.000 0.560 171 P HA 0.048 nan 4.420 nan 0.000 0.271 171 P C 0.240 177.857 177.300 0.527 0.000 1.233 171 P CA 0.116 63.364 63.100 0.246 0.000 0.795 171 P CB 0.459 32.178 31.700 0.030 0.000 0.936 172 S N -3.434 112.523 115.700 0.427 0.000 2.700 172 S HA 0.104 4.574 4.470 0.000 0.000 0.272 172 S C 0.313 175.046 174.600 0.221 0.000 1.052 172 S CA -0.233 58.198 58.200 0.386 0.000 1.317 172 S CB -0.576 62.794 63.200 0.285 0.000 1.212 172 S HN 0.354 nan 8.310 nan 0.000 0.675 173 T N 4.971 119.675 114.554 0.250 0.000 2.910 173 T HA 0.550 4.900 4.350 0.000 0.000 0.293 173 T C -2.745 172.137 174.700 0.304 0.000 1.015 173 T CA -0.879 61.339 62.100 0.197 0.000 1.094 173 T CB 1.036 70.001 68.868 0.162 0.000 0.968 173 T HN 0.148 nan 8.240 nan 0.000 0.521 174 P HA 0.522 nan 4.420 nan 0.000 0.274 174 P C -0.152 177.352 177.300 0.341 0.000 1.237 174 P CA -0.199 63.051 63.100 0.250 0.000 0.793 174 P CB 0.765 32.472 31.700 0.013 0.000 0.977 175 G N 0.111 109.100 108.800 0.315 0.000 2.687 175 G HA2 0.487 4.447 3.960 0.000 0.000 0.291 175 G HA3 0.487 4.447 3.960 0.000 0.000 0.291 175 G C -1.427 173.607 174.900 0.224 0.000 1.420 175 G CA -0.811 44.453 45.100 0.274 0.000 0.796 175 G HN 0.273 nan 8.290 nan 0.000 0.485 176 K N -0.461 120.041 120.400 0.170 0.000 2.098 176 K HA 0.493 4.813 4.320 0.000 0.000 0.257 176 K C -0.329 176.287 176.600 0.028 0.000 0.999 176 K CA -0.377 55.973 56.287 0.105 0.000 0.924 176 K CB 1.783 34.306 32.500 0.037 0.000 1.028 176 K HN 0.262 nan 8.250 nan 0.000 0.466 177 I N 2.903 123.457 120.570 -0.027 0.000 2.342 177 I HA 0.197 4.367 4.170 0.000 0.000 0.291 177 I C -0.061 175.986 176.117 -0.116 0.000 1.010 177 I CA 0.039 61.296 61.300 -0.071 0.000 1.308 177 I CB 0.562 38.620 38.000 0.097 0.000 1.400 177 I HN 0.342 nan 8.210 nan 0.000 0.488 178 M N 7.153 126.487 119.600 -0.443 0.000 2.518 178 M HA 0.563 5.043 4.480 0.000 0.000 0.300 178 M C -1.165 174.885 176.300 -0.417 0.000 1.175 178 M CA -0.594 54.374 55.300 -0.554 0.000 0.890 178 M CB 2.729 34.651 32.600 -1.132 0.000 1.710 178 M HN 0.440 nan 8.290 nan 0.000 0.453 179 M N 3.282 122.815 119.600 -0.112 0.000 2.263 179 M HA 0.462 4.942 4.480 0.000 0.000 0.295 179 M C -1.192 175.170 176.300 0.104 0.000 1.028 179 M CA -0.447 54.874 55.300 0.035 0.000 0.921 179 M CB 2.232 34.620 32.600 -0.353 0.000 1.601 179 M HN 0.773 nan 8.290 nan 0.000 0.440 180 N N 2.619 121.532 118.700 0.355 0.000 2.710 180 N HA 0.758 5.498 4.740 0.000 0.000 0.257 180 N C -2.239 173.611 175.510 0.567 0.000 1.327 180 N CA -0.931 52.347 53.050 0.380 0.000 0.861 180 N CB 1.557 40.222 38.487 0.297 0.000 1.532 180 N HN 0.590 nan 8.380 nan 0.000 0.499 181 L N 0.624 122.190 121.223 0.572 0.000 2.381 181 L HA 0.891 5.232 4.340 0.000 0.000 0.274 181 L C -1.681 175.478 176.870 0.483 0.000 0.988 181 L CA -0.240 54.835 54.840 0.393 0.000 0.824 181 L CB 0.989 43.184 42.059 0.227 0.000 1.263 181 L HN 0.779 nan 8.230 nan 0.000 0.410 182 W N 3.168 124.508 121.300 0.068 0.000 3.146 182 W HA 0.411 5.071 4.660 0.000 0.000 0.319 182 W C -1.800 174.540 176.519 -0.299 0.000 1.258 182 W CA -0.974 56.329 57.345 -0.071 0.000 1.189 182 W CB 0.766 30.260 29.460 0.056 0.000 1.412 182 W HN 0.789 nan 8.180 nan 0.000 0.567 183 N N 0.897 119.437 118.700 -0.267 0.000 2.426 183 N HA 0.575 5.315 4.740 0.000 0.000 0.275 183 N C -0.053 175.320 175.510 -0.228 0.000 1.019 183 N CA -0.545 52.166 53.050 -0.566 0.000 0.941 183 N CB 2.160 40.027 38.487 -1.034 0.000 1.123 183 N HN 0.704 nan 8.380 nan 0.000 0.486 184 G N 0.556 109.190 108.800 -0.276 0.000 2.451 184 G HA2 0.532 4.492 3.960 0.000 0.000 0.303 184 G HA3 0.532 4.492 3.960 0.000 0.000 0.303 184 G C -0.731 174.146 174.900 -0.038 0.000 1.166 184 G CA -0.609 44.467 45.100 -0.040 0.000 0.884 184 G HN 0.595 nan 8.290 nan 0.000 0.514 185 T N -1.263 113.304 114.554 0.022 0.000 2.840 185 T HA 0.528 4.878 4.350 0.000 0.000 0.287 185 T C 0.712 175.435 174.700 0.038 0.000 0.991 185 T CA 0.183 62.292 62.100 0.014 0.000 0.964 185 T CB 1.449 70.322 68.868 0.009 0.000 0.954 185 T HN 1.913 nan 8.240 nan 0.000 0.438 186 G N 1.635 110.453 108.800 0.030 0.000 2.246 186 G HA2 -0.175 3.786 3.960 0.000 0.000 0.273 186 G HA3 -0.175 3.786 3.960 0.000 0.000 0.273 186 G C 0.389 175.329 174.900 0.066 0.000 1.055 186 G CA 0.290 45.412 45.100 0.038 0.000 0.851 186 G HN 1.775 nan 8.290 nan 0.000 0.500 187 V N -4.064 115.906 119.914 0.093 0.000 3.329 187 V HA 0.287 4.407 4.120 0.000 0.000 0.317 187 V C 1.545 177.729 176.094 0.150 0.000 1.495 187 V CA 0.896 63.303 62.300 0.179 0.000 1.105 187 V CB 0.216 32.255 31.823 0.360 0.000 0.985 187 V HN 0.100 nan 8.190 nan 0.000 0.475 188 D N 3.235 123.670 120.400 0.058 0.000 2.200 188 D HA -0.301 4.339 4.640 0.000 0.000 0.192 188 D C 1.831 178.144 176.300 0.021 0.000 1.008 188 D CA 2.305 56.311 54.000 0.010 0.000 0.872 188 D CB -0.280 40.517 40.800 -0.004 0.000 0.923 188 D HN 0.776 nan 8.370 nan 0.000 0.447 189 D N -0.583 119.850 120.400 0.054 0.000 2.190 189 D HA -0.219 4.421 4.640 0.000 0.000 0.200 189 D C 1.954 178.318 176.300 0.106 0.000 0.992 189 D CA 0.886 54.920 54.000 0.057 0.000 0.854 189 D CB -0.639 40.193 40.800 0.052 0.000 0.936 189 D HN 0.414 nan 8.370 nan 0.000 0.462 190 W N 0.937 122.196 121.300 -0.068 0.000 2.519 190 W HA 0.116 4.777 4.660 0.000 0.000 0.313 190 W C 1.747 178.203 176.519 -0.105 0.000 1.156 190 W CA 0.412 57.708 57.345 -0.082 0.000 1.394 190 W CB -0.495 28.923 29.460 -0.070 0.000 1.154 190 W HN -0.123 nan 8.180 nan 0.000 0.498 191 L N 0.978 122.022 121.223 -0.297 0.000 2.585 191 L HA 0.384 4.725 4.340 0.000 0.000 0.226 191 L C 1.138 177.826 176.870 -0.303 0.000 1.113 191 L CA 1.008 55.530 54.840 -0.529 0.000 0.876 191 L CB -0.724 40.982 42.059 -0.589 0.000 1.072 191 L HN 0.222 nan 8.230 nan 0.000 0.468 192 G N -0.801 107.898 108.800 -0.168 0.000 2.787 192 G HA2 -0.211 3.749 3.960 0.000 0.000 0.685 192 G HA3 -0.211 3.749 3.960 0.000 0.000 0.685 192 G C -0.187 174.653 174.900 -0.100 0.000 1.437 192 G CA -0.373 44.655 45.100 -0.119 0.000 0.872 192 G HN 0.071 nan 8.290 nan 0.000 0.566 193 S N 0.022 115.680 115.700 -0.069 0.000 2.545 193 S HA 0.459 4.929 4.470 0.000 0.000 0.275 193 S C -0.100 174.478 174.600 -0.038 0.000 1.299 193 S CA -0.243 57.926 58.200 -0.053 0.000 1.048 193 S CB 0.844 64.014 63.200 -0.051 0.000 0.938 193 S HN 0.920 nan 8.310 nan 0.000 0.496 194 Y N 4.425 124.619 120.300 -0.175 0.000 2.365 194 Y HA 0.247 4.797 4.550 0.000 0.000 0.340 194 Y C 1.051 176.853 175.900 -0.164 0.000 1.016 194 Y CA -1.191 56.783 58.100 -0.210 0.000 1.196 194 Y CB 0.347 38.624 38.460 -0.305 0.000 1.167 194 Y HN 0.705 nan 8.280 nan 0.000 0.509 195 N N 3.260 121.601 118.700 -0.598 0.000 2.322 195 N HA 0.136 4.877 4.740 0.000 0.000 0.194 195 N C 1.251 176.339 175.510 -0.703 0.000 1.126 195 N CA 0.538 53.286 53.050 -0.503 0.000 0.845 195 N CB 0.085 38.409 38.487 -0.271 0.000 0.976 195 N HN 0.977 nan 8.380 nan 0.000 0.475 196 G N -0.909 106.927 108.800 -1.607 0.000 2.179 196 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 196 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 196 G C 0.323 175.069 174.900 -0.256 0.000 0.977 196 G CA 0.126 44.755 45.100 -0.785 0.000 0.641 196 G HN 0.841 nan 8.290 nan 0.000 0.533 197 A N 0.154 122.781 122.820 -0.320 0.000 2.584 197 A HA 0.490 4.810 4.320 0.000 0.000 0.239 197 A C 0.555 178.242 177.584 0.172 0.000 1.043 197 A CA 1.554 53.587 52.037 -0.007 0.000 0.756 197 A CB -0.226 18.779 19.000 0.008 0.000 0.963 197 A HN 2.360 nan 8.150 nan 0.000 0.511 198 N N 1.100 119.858 118.700 0.097 0.000 3.171 198 N HA 0.624 5.364 4.740 0.000 0.000 0.239 198 N C -3.380 172.133 175.510 0.004 0.000 1.275 198 N CA -1.132 51.959 53.050 0.068 0.000 0.920 198 N CB 0.920 39.506 38.487 0.166 0.000 1.554 198 N HN 0.339 nan 8.380 nan 0.000 0.504 199 P HA 0.514 nan 4.420 nan 0.000 0.284 199 P C -1.196 175.870 177.300 -0.389 0.000 1.258 199 P CA -0.545 62.419 63.100 -0.227 0.000 0.824 199 P CB 1.016 32.541 31.700 -0.290 0.000 1.038 200 L N 1.783 122.709 121.223 -0.495 0.000 2.346 200 L HA 0.539 4.879 4.340 0.000 0.000 0.274 200 L C -0.835 175.698 176.870 -0.560 0.000 1.007 200 L CA -0.831 53.772 54.840 -0.395 0.000 0.818 200 L CB 1.321 43.279 42.059 -0.168 0.000 1.284 200 L HN 0.337 nan 8.230 nan 0.000 0.424 201 Y N 0.739 121.027 120.300 -0.020 0.000 2.492 201 Y HA 0.731 5.281 4.550 0.000 0.000 0.346 201 Y C -0.070 175.792 175.900 -0.064 0.000 0.997 201 Y CA -0.908 57.178 58.100 -0.024 0.000 1.025 201 Y CB 2.283 40.729 38.460 -0.023 0.000 1.263 201 Y HN 0.560 nan 8.280 nan 0.000 0.454 202 A N 2.250 125.149 122.820 0.132 0.000 2.342 202 A HA 0.788 5.108 4.320 0.000 0.000 0.323 202 A C -0.938 176.614 177.584 -0.053 0.000 1.125 202 A CA -0.756 51.263 52.037 -0.029 0.000 0.785 202 A CB 0.936 19.952 19.000 0.028 0.000 1.221 202 A HN 0.783 nan 8.150 nan 0.000 0.463 203 E N 0.636 120.669 120.200 -0.280 0.000 2.199 203 E HA 0.526 4.876 4.350 0.000 0.000 0.269 203 E C -1.874 174.579 176.600 -0.245 0.000 0.899 203 E CA -0.394 55.934 56.400 -0.119 0.000 0.772 203 E CB 1.982 31.723 29.700 0.069 0.000 1.155 203 E HN 0.606 nan 8.360 nan 0.000 0.408 204 Y N 1.050 121.420 120.300 0.116 0.000 2.350 204 Y HA 0.150 4.700 4.550 0.000 0.000 0.338 204 Y C 0.651 176.559 175.900 0.013 0.000 0.961 204 Y CA -0.899 57.251 58.100 0.083 0.000 1.100 204 Y CB 1.303 39.749 38.460 -0.023 0.000 1.179 204 Y HN 0.541 nan 8.280 nan 0.000 0.454 205 D N 2.844 123.265 120.400 0.035 0.000 2.202 205 D HA -0.008 4.632 4.640 0.000 0.000 0.214 205 D C -0.195 176.131 176.300 0.044 0.000 0.967 205 D CA 1.352 55.285 54.000 -0.112 0.000 0.871 205 D CB 0.462 41.058 40.800 -0.340 0.000 1.020 205 D HN 0.593 nan 8.370 nan 0.000 0.474 206 W N -0.760 120.508 121.300 -0.054 0.000 3.005 206 W HA 0.559 5.219 4.660 0.000 0.000 0.343 206 W C -1.716 174.739 176.519 -0.107 0.000 1.243 206 W CA -0.863 56.352 57.345 -0.216 0.000 1.186 206 W CB 0.461 29.684 29.460 -0.394 0.000 1.453 206 W HN -0.391 nan 8.180 nan 0.000 0.575 207 V N 1.617 121.654 119.914 0.205 0.000 2.789 207 V HA 0.556 4.677 4.120 0.000 0.000 0.311 207 V C -0.542 175.730 176.094 0.297 0.000 1.073 207 V CA -1.008 61.455 62.300 0.273 0.000 0.921 207 V CB 1.972 33.961 31.823 0.275 0.000 1.009 207 V HN 0.497 nan 8.190 nan 0.000 0.426 208 K N 2.661 123.327 120.400 0.444 0.000 2.507 208 K HA 0.483 4.803 4.320 0.000 0.000 0.251 208 K C -2.177 174.629 176.600 0.343 0.000 0.943 208 K CA -0.697 55.820 56.287 0.382 0.000 0.794 208 K CB 2.235 34.999 32.500 0.441 0.000 1.188 208 K HN 0.742 nan 8.250 nan 0.000 0.428 209 Y N 2.063 122.483 120.300 0.201 0.000 2.328 209 Y HA 0.352 4.902 4.550 0.000 0.000 0.333 209 Y C -1.083 174.859 175.900 0.069 0.000 0.958 209 Y CA -0.310 57.809 58.100 0.032 0.000 1.167 209 Y CB 1.740 40.161 38.460 -0.066 0.000 1.151 209 Y HN 0.360 nan 8.280 nan 0.000 0.470 210 T N 5.978 120.103 114.554 -0.716 0.000 2.770 210 T HA 0.287 4.637 4.350 0.000 0.000 0.297 210 T C -0.171 174.053 174.700 -0.793 0.000 0.997 210 T CA -0.560 61.198 62.100 -0.571 0.000 0.949 210 T CB 0.176 68.902 68.868 -0.237 0.000 0.941 210 T HN 0.775 nan 8.240 nan 0.000 0.457 211 S N 4.897 120.182 115.700 -0.692 0.000 2.596 211 S HA 0.483 4.953 4.470 0.000 0.000 0.260 211 S C 0.242 174.761 174.600 -0.136 0.000 1.336 211 S CA -0.459 57.515 58.200 -0.375 0.000 0.993 211 S CB 0.236 63.406 63.200 -0.050 0.000 0.923 211 S HN 0.803 nan 8.310 nan 0.000 0.567 212 N N 0.000 118.691 118.700 -0.016 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.056 53.050 0.010 0.000 0.885 212 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667