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 2w2h_1_A DATA FIRST_RESID 5 DATA SEQUENCE RKNNNKRWYF TREQLENSPS RRFGLDPDKE LSYRQQAANL LQDMGQRLNV DATA SEQUENCE SQLTINTAIV YMHRFYMIQS FTRFHRNSVA PAALFLAAKV EEQPKKLEHV DATA SEQUENCE IKVAHTCLHP QESLPDTRSE AYLQQVQDLV ILESIILQTL GFELTIDHPH DATA SEQUENCE THVVKCTQLV RASKDLAQTS YFMATNSLHL TTFSLQYTPP VVACVCIHLA DATA SEQUENCE CKWSNWEIPV STDGKHWWEY VDATVTLELL DELTHEFLQI LEKTPNRLKR DATA SEQUENCE IWNWRACQAA KKT 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.304 176.300 0.006 0.000 0.893 5 R CA 0.000 56.110 56.100 0.017 0.000 0.921 5 R CB 0.000 30.315 30.300 0.025 0.000 0.687 6 K N 1.751 122.156 120.400 0.008 0.000 3.109 6 K HA 0.367 4.687 4.320 0.000 0.000 0.214 6 K C -0.201 176.385 176.600 -0.025 0.000 1.196 6 K CA -0.368 55.914 56.287 -0.007 0.000 1.115 6 K CB -0.407 32.093 32.500 0.001 0.000 1.103 6 K HN 0.229 nan 8.250 nan 0.000 0.467 7 N N 1.472 120.150 118.700 -0.036 0.000 2.563 7 N HA 0.189 4.929 4.740 0.000 0.000 0.288 7 N C 0.780 176.306 175.510 0.027 0.000 1.246 7 N CA -0.451 52.594 53.050 -0.008 0.000 0.946 7 N CB 1.305 39.779 38.487 -0.023 0.000 1.213 7 N HN 0.265 nan 8.380 nan 0.000 0.578 8 N N 0.522 119.246 118.700 0.039 0.000 2.216 8 N HA -0.094 4.646 4.740 0.000 0.000 0.183 8 N C 0.333 175.901 175.510 0.097 0.000 1.017 8 N CA 1.653 54.742 53.050 0.065 0.000 0.861 8 N CB -0.305 38.214 38.487 0.054 0.000 0.986 8 N HN 0.555 nan 8.380 nan 0.000 0.428 9 N N -0.415 118.335 118.700 0.084 0.000 2.594 9 N HA 0.031 4.771 4.740 0.000 0.000 0.237 9 N C 1.097 176.681 175.510 0.124 0.000 1.057 9 N CA -0.031 53.101 53.050 0.137 0.000 0.883 9 N CB 0.149 38.692 38.487 0.094 0.000 1.538 9 N HN 0.240 nan 8.380 nan 0.000 0.451 10 K N 1.655 122.070 120.400 0.025 0.000 2.589 10 K HA 0.032 4.352 4.320 0.000 0.000 0.195 10 K C 1.492 177.994 176.600 -0.162 0.000 1.040 10 K CA 0.565 56.827 56.287 -0.041 0.000 0.950 10 K CB 0.154 32.613 32.500 -0.068 0.000 0.781 10 K HN 0.006 nan 8.250 nan 0.000 0.486 11 R N 0.861 121.269 120.500 -0.153 0.000 2.088 11 R HA -0.121 4.219 4.340 0.000 0.000 0.232 11 R C 0.486 176.331 176.300 -0.760 0.000 1.136 11 R CA 1.700 57.544 56.100 -0.427 0.000 0.926 11 R CB -0.548 29.607 30.300 -0.242 0.000 0.837 11 R HN 0.480 nan 8.270 nan 0.000 0.429 12 W N -0.385 120.737 121.300 -0.297 0.000 2.616 12 W HA 0.276 4.936 4.660 0.000 0.000 0.419 12 W C -0.869 175.178 176.519 -0.788 0.000 0.835 12 W CA -0.456 56.615 57.345 -0.456 0.000 2.483 12 W CB 0.158 29.441 29.460 -0.295 0.000 1.289 12 W HN -0.014 nan 8.180 nan 0.000 0.755 13 Y N 0.255 120.233 120.300 -0.537 0.000 2.492 13 Y HA 0.596 5.146 4.550 0.000 0.000 0.346 13 Y C -0.430 175.088 175.900 -0.638 0.000 0.997 13 Y CA -1.929 55.966 58.100 -0.340 0.000 1.025 13 Y CB 1.352 39.754 38.460 -0.097 0.000 1.263 13 Y HN -0.233 nan 8.280 nan 0.000 0.454 14 F N -0.507 119.529 119.950 0.143 0.000 2.613 14 F HA 0.611 5.138 4.527 0.000 0.000 0.314 14 F C 0.078 175.897 175.800 0.032 0.000 1.075 14 F CA -1.435 56.601 58.000 0.060 0.000 0.945 14 F CB 1.929 40.950 39.000 0.035 0.000 1.310 14 F HN 0.359 nan 8.300 nan 0.000 0.467 15 T N -1.850 112.832 114.554 0.214 0.000 2.913 15 T HA 0.462 4.812 4.350 0.000 0.000 0.287 15 T C 1.176 175.940 174.700 0.107 0.000 1.008 15 T CA -0.089 62.087 62.100 0.128 0.000 1.067 15 T CB 1.632 70.557 68.868 0.095 0.000 0.996 15 T HN 0.923 nan 8.240 nan 0.000 0.513 16 R N 0.583 121.131 120.500 0.079 0.000 2.249 16 R HA 0.070 4.410 4.340 0.000 0.000 0.230 16 R C 2.266 178.592 176.300 0.044 0.000 1.121 16 R CA 2.326 58.459 56.100 0.055 0.000 0.997 16 R CB -2.087 28.249 30.300 0.060 0.000 0.867 16 R HN 1.037 nan 8.270 nan 0.000 0.465 17 E N 0.329 120.561 120.200 0.053 0.000 2.489 17 E HA 0.015 4.365 4.350 0.000 0.000 0.193 17 E C 1.795 178.424 176.600 0.048 0.000 1.057 17 E CA 0.693 57.118 56.400 0.042 0.000 0.866 17 E CB -0.179 29.545 29.700 0.041 0.000 0.916 17 E HN 0.852 nan 8.360 nan 0.000 0.500 18 Q N -0.681 119.161 119.800 0.069 0.000 2.287 18 Q HA 0.213 4.553 4.340 0.000 0.000 0.201 18 Q C 2.272 178.289 176.000 0.027 0.000 0.946 18 Q CA 0.551 56.405 55.803 0.084 0.000 0.868 18 Q CB 0.205 29.057 28.738 0.191 0.000 0.967 18 Q HN 0.577 nan 8.270 nan 0.000 0.516 19 L N 0.913 122.134 121.223 -0.003 0.000 2.549 19 L HA -0.066 4.274 4.340 0.000 0.000 0.229 19 L C 1.703 178.554 176.870 -0.033 0.000 1.158 19 L CA 0.510 55.313 54.840 -0.061 0.000 0.842 19 L CB -0.475 41.540 42.059 -0.075 0.000 0.952 19 L HN 0.122 nan 8.230 nan 0.000 0.452 20 E N 0.711 120.905 120.200 -0.010 0.000 2.086 20 E HA -0.054 4.296 4.350 0.000 0.000 0.190 20 E C 0.721 177.318 176.600 -0.004 0.000 0.975 20 E CA 0.615 57.009 56.400 -0.010 0.000 0.813 20 E CB -0.177 29.521 29.700 -0.002 0.000 0.768 20 E HN 0.370 nan 8.360 nan 0.000 0.457 21 N N 1.397 120.101 118.700 0.005 0.000 3.210 21 N HA 0.003 4.743 4.740 0.000 0.000 0.314 21 N C -0.466 175.050 175.510 0.011 0.000 1.291 21 N CA 0.113 53.168 53.050 0.009 0.000 1.202 21 N CB -0.055 38.442 38.487 0.017 0.000 1.475 21 N HN -0.109 nan 8.380 nan 0.000 0.554 22 S N 0.644 116.349 115.700 0.008 0.000 2.589 22 S HA 0.160 4.630 4.470 0.000 0.000 0.265 22 S C -1.275 173.363 174.600 0.063 0.000 1.342 22 S CA -1.139 57.074 58.200 0.021 0.000 1.005 22 S CB 0.767 63.985 63.200 0.031 0.000 0.909 22 S HN 0.256 nan 8.310 nan 0.000 0.555 23 P HA 0.126 nan 4.420 nan 0.000 0.234 23 P C 0.708 178.174 177.300 0.276 0.000 1.175 23 P CA 0.280 63.469 63.100 0.148 0.000 0.801 23 P CB -0.032 31.749 31.700 0.135 0.000 0.891 24 S N -0.429 115.431 115.700 0.267 0.000 2.603 24 S HA 0.016 4.486 4.470 0.000 0.000 0.229 24 S C 1.876 176.628 174.600 0.254 0.000 0.972 24 S CA 0.335 58.726 58.200 0.319 0.000 0.935 24 S CB -0.453 62.951 63.200 0.339 0.000 0.769 24 S HN 0.003 nan 8.310 nan 0.000 0.536 25 R N 2.058 122.659 120.500 0.169 0.000 2.128 25 R HA 0.248 4.588 4.340 0.000 0.000 0.211 25 R C 1.611 177.947 176.300 0.060 0.000 1.067 25 R CA 0.613 56.764 56.100 0.085 0.000 1.010 25 R CB -0.216 30.105 30.300 0.034 0.000 0.922 25 R HN 0.226 nan 8.270 nan 0.000 0.457 26 R N -0.540 119.975 120.500 0.025 0.000 2.362 26 R HA 0.070 4.410 4.340 0.000 0.000 0.204 26 R C -0.600 175.487 176.300 -0.354 0.000 1.088 26 R CA 0.394 56.404 56.100 -0.150 0.000 1.121 26 R CB -0.246 29.925 30.300 -0.214 0.000 0.954 26 R HN 0.046 nan 8.270 nan 0.000 0.478 27 F N -2.541 117.417 119.950 0.013 0.000 2.611 27 F HA 0.388 4.915 4.527 0.000 0.000 0.324 27 F C 1.304 177.108 175.800 0.006 0.000 1.061 27 F CA -1.453 56.555 58.000 0.014 0.000 0.954 27 F CB 1.269 40.287 39.000 0.030 0.000 1.301 27 F HN -0.180 nan 8.300 nan 0.000 0.482 28 G N 2.176 111.127 108.800 0.252 0.000 3.180 28 G HA2 0.418 4.378 3.960 0.000 0.000 0.252 28 G HA3 0.418 4.378 3.960 0.000 0.000 0.252 28 G C -0.660 174.293 174.900 0.088 0.000 0.871 28 G CA 0.377 45.550 45.100 0.121 0.000 1.979 28 G HN 0.391 nan 8.290 nan 0.000 0.624 29 L N -0.803 120.463 121.223 0.073 0.000 2.710 29 L HA 0.249 4.589 4.340 0.000 0.000 0.260 29 L C -0.886 175.955 176.870 -0.047 0.000 0.993 29 L CA -1.176 53.668 54.840 0.007 0.000 0.877 29 L CB 2.240 44.302 42.059 0.006 0.000 1.461 29 L HN 0.037 nan 8.230 nan 0.000 0.413 30 D N 1.872 122.214 120.400 -0.097 0.000 2.370 30 D HA 0.035 4.675 4.640 0.000 0.000 0.235 30 D C -1.683 174.516 176.300 -0.167 0.000 1.228 30 D CA -0.283 53.644 54.000 -0.122 0.000 0.884 30 D CB 0.741 41.458 40.800 -0.138 0.000 1.201 30 D HN 0.246 nan 8.370 nan 0.000 0.456 31 P HA -0.044 nan 4.420 nan 0.000 0.214 31 P C 0.624 177.813 177.300 -0.184 0.000 1.162 31 P CA 0.693 63.704 63.100 -0.149 0.000 0.871 31 P CB 0.233 31.874 31.700 -0.097 0.000 0.783 32 D N -0.388 119.921 120.400 -0.153 0.000 2.203 32 D HA -0.196 4.444 4.640 0.000 0.000 0.199 32 D C 1.841 178.002 176.300 -0.231 0.000 0.997 32 D CA 1.221 55.127 54.000 -0.156 0.000 0.863 32 D CB -0.190 40.540 40.800 -0.116 0.000 0.928 32 D HN 0.053 nan 8.370 nan 0.000 0.458 33 K N 0.668 120.882 120.400 -0.310 0.000 2.021 33 K HA -0.061 4.259 4.320 0.000 0.000 0.205 33 K C 2.032 178.147 176.600 -0.808 0.000 1.047 33 K CA 0.605 56.578 56.287 -0.523 0.000 0.943 33 K CB -0.518 31.665 32.500 -0.528 0.000 0.725 33 K HN 0.284 nan 8.250 nan 0.000 0.439 34 E N 0.805 120.588 120.200 -0.694 0.000 2.023 34 E HA -0.220 4.130 4.350 0.000 0.000 0.196 34 E C 2.112 178.443 176.600 -0.448 0.000 1.003 34 E CA 1.448 57.432 56.400 -0.693 0.000 0.809 34 E CB -0.255 29.171 29.700 -0.457 0.000 0.755 34 E HN 0.106 nan 8.360 nan 0.000 0.449 35 L N 0.942 121.994 121.223 -0.285 0.000 2.064 35 L HA -0.265 4.075 4.340 0.000 0.000 0.216 35 L C 2.459 179.225 176.870 -0.174 0.000 1.077 35 L CA 2.540 57.274 54.840 -0.178 0.000 0.766 35 L CB -0.681 41.289 42.059 -0.148 0.000 0.890 35 L HN 0.157 nan 8.230 nan 0.000 0.435 36 S N -2.272 113.278 115.700 -0.250 0.000 2.428 36 S HA -0.119 4.351 4.470 0.000 0.000 0.230 36 S C 1.818 176.355 174.600 -0.106 0.000 1.014 36 S CA 0.531 58.618 58.200 -0.188 0.000 0.957 36 S CB -0.379 62.690 63.200 -0.218 0.000 0.784 36 S HN 0.588 nan 8.310 nan 0.000 0.499 37 Y N 2.101 122.248 120.300 -0.256 0.000 2.114 37 Y HA 0.141 4.691 4.550 0.000 0.000 0.284 37 Y C 2.533 178.345 175.900 -0.146 0.000 1.119 37 Y CA 0.875 58.812 58.100 -0.272 0.000 1.108 37 Y CB -1.157 36.937 38.460 -0.611 0.000 0.995 37 Y HN 0.216 nan 8.280 nan 0.000 0.491 38 R N 0.341 120.874 120.500 0.055 0.000 2.178 38 R HA -0.303 4.037 4.340 0.000 0.000 0.257 38 R C 2.079 178.382 176.300 0.005 0.000 1.163 38 R CA 2.118 58.276 56.100 0.098 0.000 0.981 38 R CB -0.663 29.731 30.300 0.157 0.000 0.878 38 R HN 0.584 nan 8.270 nan 0.000 0.454 39 Q N 0.413 120.214 119.800 0.002 0.000 2.389 39 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 39 Q C 1.531 177.492 176.000 -0.065 0.000 0.944 39 Q CA 1.098 56.884 55.803 -0.027 0.000 0.908 39 Q CB 0.267 28.995 28.738 -0.016 0.000 1.002 39 Q HN 0.332 nan 8.270 nan 0.000 0.493 40 Q N -1.197 118.585 119.800 -0.029 0.000 2.198 40 Q HA 0.319 4.659 4.340 0.000 0.000 0.209 40 Q C 0.593 176.565 176.000 -0.046 0.000 0.848 40 Q CA 0.386 56.171 55.803 -0.030 0.000 0.974 40 Q CB 0.659 29.411 28.738 0.025 0.000 1.115 40 Q HN 0.508 nan 8.270 nan 0.000 0.494 41 A N -0.887 121.900 122.820 -0.056 0.000 1.975 41 A HA 0.392 4.712 4.320 0.000 0.000 0.197 41 A C 1.866 179.389 177.584 -0.102 0.000 1.537 41 A CA 0.691 52.699 52.037 -0.049 0.000 0.972 41 A CB -0.347 18.675 19.000 0.037 0.000 1.019 41 A HN 0.320 nan 8.150 nan 0.000 0.488 42 A N 0.961 123.683 122.820 -0.162 0.000 1.902 42 A HA -0.212 4.108 4.320 0.000 0.000 0.217 42 A C 1.836 179.223 177.584 -0.329 0.000 1.181 42 A CA 1.982 53.864 52.037 -0.258 0.000 0.623 42 A CB -0.993 17.809 19.000 -0.330 0.000 0.818 42 A HN 0.694 nan 8.150 nan 0.000 0.443 43 N N -0.530 117.980 118.700 -0.318 0.000 2.091 43 N HA -0.224 4.516 4.740 0.000 0.000 0.193 43 N C 1.720 177.150 175.510 -0.133 0.000 1.021 43 N CA 1.635 54.540 53.050 -0.242 0.000 0.862 43 N CB -0.256 38.150 38.487 -0.136 0.000 1.018 43 N HN 0.408 nan 8.380 nan 0.000 0.429 44 L N 0.814 121.971 121.223 -0.110 0.000 2.046 44 L HA -0.082 4.258 4.340 0.000 0.000 0.208 44 L C 1.931 178.757 176.870 -0.073 0.000 1.077 44 L CA 1.340 56.129 54.840 -0.085 0.000 0.747 44 L CB -0.524 41.489 42.059 -0.078 0.000 0.896 44 L HN 0.293 nan 8.230 nan 0.000 0.432 45 L N -0.638 120.538 121.223 -0.078 0.000 2.013 45 L HA -0.306 4.034 4.340 0.000 0.000 0.212 45 L C 2.746 179.605 176.870 -0.018 0.000 1.073 45 L CA 1.834 56.643 54.840 -0.052 0.000 0.753 45 L CB -0.626 41.396 42.059 -0.062 0.000 0.890 45 L HN 0.442 nan 8.230 nan 0.000 0.432 46 Q N 0.239 120.041 119.800 0.004 0.000 2.045 46 Q HA -0.285 4.055 4.340 0.000 0.000 0.206 46 Q C 1.847 177.872 176.000 0.042 0.000 0.991 46 Q CA 2.364 58.222 55.803 0.093 0.000 0.851 46 Q CB -0.351 28.519 28.738 0.220 0.000 0.911 46 Q HN 0.376 nan 8.270 nan 0.000 0.418 47 D N -0.883 119.512 120.400 -0.009 0.000 2.092 47 D HA -0.183 4.457 4.640 0.000 0.000 0.193 47 D C 1.881 178.146 176.300 -0.058 0.000 0.994 47 D CA 1.834 55.798 54.000 -0.060 0.000 0.828 47 D CB -0.163 40.567 40.800 -0.117 0.000 0.963 47 D HN 0.397 nan 8.370 nan 0.000 0.450 48 M N -0.208 119.361 119.600 -0.052 0.000 2.067 48 M HA -0.042 4.438 4.480 0.000 0.000 0.260 48 M C 2.482 178.764 176.300 -0.031 0.000 1.069 48 M CA 1.746 57.019 55.300 -0.045 0.000 1.117 48 M CB -0.902 31.672 32.600 -0.043 0.000 1.334 48 M HN 0.068 nan 8.290 nan 0.000 0.407 49 G N 0.392 109.181 108.800 -0.019 0.000 2.556 49 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 49 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 49 G C 1.429 176.328 174.900 -0.001 0.000 1.156 49 G CA 1.091 46.184 45.100 -0.012 0.000 0.766 49 G HN 0.568 nan 8.290 nan 0.000 0.583 50 Q N -0.193 119.618 119.800 0.018 0.000 2.084 50 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 50 Q C 3.121 179.134 176.000 0.022 0.000 0.978 50 Q CA 1.868 57.692 55.803 0.036 0.000 0.844 50 Q CB -0.375 28.401 28.738 0.063 0.000 0.898 50 Q HN 0.547 nan 8.270 nan 0.000 0.426 51 R N 1.240 121.737 120.500 -0.004 0.000 2.096 51 R HA -0.038 4.302 4.340 0.000 0.000 0.235 51 R C 1.963 178.271 176.300 0.014 0.000 1.127 51 R CA 1.319 57.421 56.100 0.003 0.000 0.968 51 R CB -1.415 28.872 30.300 -0.021 0.000 0.861 51 R HN 0.255 nan 8.270 nan 0.000 0.440 52 L N 0.067 121.273 121.223 -0.028 0.000 2.478 52 L HA 0.038 4.378 4.340 0.000 0.000 0.223 52 L C -0.196 176.636 176.870 -0.064 0.000 1.140 52 L CA 0.184 54.963 54.840 -0.101 0.000 0.842 52 L CB -0.248 41.715 42.059 -0.159 0.000 0.953 52 L HN 0.504 nan 8.230 nan 0.000 0.452 53 N N 0.646 119.338 118.700 -0.013 0.000 2.765 53 N HA -0.122 4.618 4.740 0.000 0.000 0.254 53 N C -0.637 174.865 175.510 -0.013 0.000 1.094 53 N CA 0.812 53.864 53.050 0.004 0.000 0.680 53 N CB -1.137 37.363 38.487 0.022 0.000 0.902 53 N HN 0.237 nan 8.380 nan 0.000 0.557 54 V N -2.097 117.808 119.914 -0.016 0.000 3.001 54 V HA 0.804 4.924 4.120 0.000 0.000 0.314 54 V C 0.904 176.990 176.094 -0.014 0.000 1.099 54 V CA -0.557 61.729 62.300 -0.022 0.000 0.989 54 V CB 1.977 33.777 31.823 -0.038 0.000 1.040 54 V HN 0.388 nan 8.190 nan 0.000 0.434 55 S N 1.106 116.795 115.700 -0.019 0.000 2.566 55 S HA 0.024 4.494 4.470 0.000 0.000 0.280 55 S C 0.856 175.440 174.600 -0.027 0.000 1.343 55 S CA 0.789 58.977 58.200 -0.019 0.000 1.036 55 S CB 0.659 63.845 63.200 -0.022 0.000 0.866 55 S HN 1.170 nan 8.310 nan 0.000 0.526 56 Q N 0.615 120.396 119.800 -0.031 0.000 2.437 56 Q HA -0.034 4.306 4.340 0.000 0.000 0.210 56 Q C 1.447 177.382 176.000 -0.108 0.000 0.972 56 Q CA 1.093 56.862 55.803 -0.056 0.000 0.903 56 Q CB -0.399 28.298 28.738 -0.067 0.000 0.967 56 Q HN 0.818 nan 8.270 nan 0.000 0.486 57 L N -0.724 120.443 121.223 -0.093 0.000 2.023 57 L HA -0.061 4.279 4.340 0.000 0.000 0.205 57 L C 1.863 178.678 176.870 -0.092 0.000 1.073 57 L CA 2.346 57.111 54.840 -0.124 0.000 0.745 57 L CB -1.063 40.960 42.059 -0.060 0.000 0.900 57 L HN 0.188 nan 8.230 nan 0.000 0.435 58 T N 0.538 115.057 114.554 -0.057 0.000 2.684 58 T HA -0.205 4.145 4.350 0.000 0.000 0.267 58 T C 2.024 176.694 174.700 -0.051 0.000 1.036 58 T CA 2.106 64.178 62.100 -0.046 0.000 1.148 58 T CB -0.523 68.321 68.868 -0.040 0.000 0.863 58 T HN 0.338 nan 8.240 nan 0.000 0.436 59 I N 1.887 122.430 120.570 -0.045 0.000 2.087 59 I HA -0.307 3.863 4.170 0.000 0.000 0.240 59 I C 2.549 178.633 176.117 -0.054 0.000 1.054 59 I CA 1.531 62.814 61.300 -0.027 0.000 1.311 59 I CB -0.576 37.428 38.000 0.007 0.000 1.024 59 I HN 0.339 nan 8.210 nan 0.000 0.402 60 N N 0.210 118.836 118.700 -0.124 0.000 2.205 60 N HA -0.143 4.597 4.740 0.000 0.000 0.186 60 N C 1.683 177.112 175.510 -0.136 0.000 1.015 60 N CA 2.052 54.970 53.050 -0.220 0.000 0.862 60 N CB -0.198 37.938 38.487 -0.585 0.000 0.986 60 N HN 0.490 nan 8.380 nan 0.000 0.429 61 T N 0.461 114.976 114.554 -0.065 0.000 2.985 61 T HA 0.090 4.440 4.350 0.000 0.000 0.266 61 T C 2.121 176.511 174.700 -0.517 0.000 1.076 61 T CA 0.794 62.766 62.100 -0.214 0.000 1.135 61 T CB -0.052 68.677 68.868 -0.231 0.000 0.890 61 T HN 0.241 nan 8.240 nan 0.000 0.480 62 A N 1.970 124.673 122.820 -0.195 0.000 1.855 62 A HA 0.040 4.360 4.320 0.000 0.000 0.215 62 A C 2.255 179.796 177.584 -0.071 0.000 1.191 62 A CA 1.061 53.071 52.037 -0.045 0.000 0.613 62 A CB -0.834 18.169 19.000 0.005 0.000 0.829 62 A HN 0.506 nan 8.150 nan 0.000 0.442 63 I N 0.074 120.603 120.570 -0.068 0.000 2.423 63 I HA -0.207 3.963 4.170 0.000 0.000 0.254 63 I C 1.979 178.111 176.117 0.026 0.000 1.151 63 I CA 0.969 62.244 61.300 -0.041 0.000 1.421 63 I CB -0.260 37.752 38.000 0.021 0.000 1.079 63 I HN 0.153 nan 8.210 nan 0.000 0.431 64 V N -0.508 119.394 119.914 -0.021 0.000 2.788 64 V HA -0.191 3.929 4.120 0.000 0.000 0.251 64 V C 2.148 178.227 176.094 -0.024 0.000 1.068 64 V CA 1.201 63.511 62.300 0.015 0.000 1.090 64 V CB -0.693 31.094 31.823 -0.060 0.000 0.710 64 V HN 0.248 nan 8.190 nan 0.000 0.467 65 Y N -0.924 119.335 120.300 -0.068 0.000 2.133 65 Y HA -0.152 4.398 4.550 0.000 0.000 0.287 65 Y C 2.551 178.379 175.900 -0.121 0.000 1.134 65 Y CA 1.143 59.149 58.100 -0.157 0.000 1.133 65 Y CB -0.811 37.532 38.460 -0.196 0.000 0.987 65 Y HN 0.114 nan 8.280 nan 0.000 0.502 66 M N -0.194 119.442 119.600 0.060 0.000 2.082 66 M HA -0.283 4.197 4.480 0.000 0.000 0.258 66 M C 2.076 178.420 176.300 0.074 0.000 1.071 66 M CA 2.057 57.351 55.300 -0.009 0.000 1.103 66 M CB -1.065 31.501 32.600 -0.057 0.000 1.307 66 M HN 0.332 nan 8.290 nan 0.000 0.409 67 H N 0.011 119.152 119.070 0.118 0.000 2.251 67 H HA -0.161 4.395 4.556 0.000 0.000 0.294 67 H C 2.221 177.625 175.328 0.126 0.000 1.078 67 H CA 2.365 58.497 56.048 0.140 0.000 1.246 67 H CB -0.577 29.245 29.762 0.101 0.000 1.358 67 H HN 0.382 nan 8.280 nan 0.000 0.488 68 R N -0.391 120.240 120.500 0.219 0.000 2.211 68 R HA -0.148 4.192 4.340 0.000 0.000 0.240 68 R C 2.146 178.564 176.300 0.197 0.000 1.144 68 R CA 0.972 57.173 56.100 0.169 0.000 0.992 68 R CB -0.292 29.899 30.300 -0.181 0.000 0.869 68 R HN 0.178 nan 8.270 nan 0.000 0.462 69 F N -0.460 119.432 119.950 -0.096 0.000 2.118 69 F HA -0.082 4.445 4.527 0.000 0.000 0.293 69 F C 0.632 176.293 175.800 -0.232 0.000 1.102 69 F CA 0.898 58.738 58.000 -0.267 0.000 1.247 69 F CB -0.228 38.432 39.000 -0.567 0.000 1.017 69 F HN -0.093 nan 8.300 nan 0.000 0.475 70 Y N 0.965 121.166 120.300 -0.166 0.000 3.007 70 Y HA 0.105 4.655 4.550 0.000 0.000 0.390 70 Y C 0.927 176.788 175.900 -0.064 0.000 1.065 70 Y CA -0.034 57.898 58.100 -0.280 0.000 1.845 70 Y CB -0.848 37.423 38.460 -0.316 0.000 1.828 70 Y HN 0.078 nan 8.280 nan 0.000 0.458 71 M N -0.606 119.022 119.600 0.046 0.000 2.414 71 M HA 0.279 4.759 4.480 0.000 0.000 0.357 71 M C 0.677 176.991 176.300 0.022 0.000 1.059 71 M CA 0.532 55.822 55.300 -0.016 0.000 0.959 71 M CB 0.581 33.094 32.600 -0.145 0.000 1.522 71 M HN 0.441 nan 8.290 nan 0.000 0.551 72 I N -1.270 119.288 120.570 -0.020 0.000 4.916 72 I HA 0.113 4.283 4.170 0.000 0.000 0.335 72 I C 0.009 176.091 176.117 -0.059 0.000 1.274 72 I CA 0.268 61.555 61.300 -0.022 0.000 1.365 72 I CB 0.902 38.903 38.000 0.001 0.000 1.395 72 I HN 0.087 nan 8.210 nan 0.000 0.485 73 Q N 1.244 120.943 119.800 -0.167 0.000 2.372 73 Q HA 0.374 4.714 4.340 0.000 0.000 0.273 73 Q C -0.480 175.588 176.000 0.113 0.000 1.078 73 Q CA -0.216 55.563 55.803 -0.039 0.000 0.806 73 Q CB 3.040 31.647 28.738 -0.219 0.000 1.332 73 Q HN 0.058 nan 8.270 nan 0.000 0.435 74 S N 0.609 116.406 115.700 0.161 0.000 2.584 74 S HA 0.229 4.699 4.470 0.000 0.000 0.270 74 S C 0.338 174.988 174.600 0.083 0.000 1.346 74 S CA -0.197 58.081 58.200 0.130 0.000 1.018 74 S CB 0.208 63.318 63.200 -0.149 0.000 0.899 74 S HN 0.518 nan 8.310 nan 0.000 0.542 75 F N 0.956 120.818 119.950 -0.147 0.000 2.811 75 F HA 0.088 4.615 4.527 0.000 0.000 0.301 75 F C 2.452 178.153 175.800 -0.165 0.000 1.151 75 F CA 0.500 58.345 58.000 -0.259 0.000 1.412 75 F CB -0.094 38.703 39.000 -0.339 0.000 1.113 75 F HN 0.801 nan 8.300 nan 0.000 0.579 76 T N -1.683 112.797 114.554 -0.122 0.000 2.976 76 T HA -0.089 4.261 4.350 0.000 0.000 0.257 76 T C 1.828 176.347 174.700 -0.302 0.000 1.051 76 T CA 0.497 62.431 62.100 -0.277 0.000 1.141 76 T CB -0.184 68.306 68.868 -0.629 0.000 0.881 76 T HN 0.358 nan 8.240 nan 0.000 0.461 77 R N -0.290 119.977 120.500 -0.387 0.000 2.300 77 R HA 0.393 4.733 4.340 0.000 0.000 0.199 77 R C -0.627 175.257 176.300 -0.694 0.000 0.920 77 R CA -0.045 55.742 56.100 -0.522 0.000 1.046 77 R CB -0.063 29.869 30.300 -0.613 0.000 0.984 77 R HN 0.351 nan 8.270 nan 0.000 0.493 78 F N 1.663 121.634 119.950 0.035 0.000 2.949 78 F HA 0.247 4.774 4.527 0.000 0.000 0.376 78 F C -0.345 175.547 175.800 0.153 0.000 1.205 78 F CA -1.362 56.712 58.000 0.124 0.000 1.155 78 F CB 0.790 39.915 39.000 0.208 0.000 1.495 78 F HN 0.040 nan 8.300 nan 0.000 0.551 79 H N 4.731 123.892 119.070 0.153 0.000 3.004 79 H HA 0.073 4.629 4.556 0.000 0.000 0.316 79 H C 1.537 176.928 175.328 0.106 0.000 1.014 79 H CA 0.267 56.354 56.048 0.065 0.000 1.454 79 H CB 1.089 30.847 29.762 -0.006 0.000 1.472 79 H HN 0.772 nan 8.280 nan 0.000 0.571 80 R N 3.317 123.520 120.500 -0.495 0.000 2.185 80 R HA -0.196 4.144 4.340 0.000 0.000 0.247 80 R C 0.157 176.348 176.300 -0.181 0.000 1.159 80 R CA 1.728 57.681 56.100 -0.244 0.000 0.988 80 R CB -0.158 29.977 30.300 -0.275 0.000 0.871 80 R HN 0.429 nan 8.270 nan 0.000 0.458 81 N N 0.287 118.863 118.700 -0.206 0.000 2.370 81 N HA -0.018 4.722 4.740 0.000 0.000 0.198 81 N C 0.590 176.130 175.510 0.050 0.000 1.156 81 N CA 0.840 53.896 53.050 0.009 0.000 0.839 81 N CB 1.046 39.629 38.487 0.160 0.000 0.989 81 N HN 0.429 nan 8.380 nan 0.000 0.468 82 S N -1.919 113.813 115.700 0.053 0.000 2.733 82 S HA 0.159 4.630 4.470 0.000 0.000 0.270 82 S C 1.047 175.640 174.600 -0.011 0.000 1.062 82 S CA -0.235 57.983 58.200 0.030 0.000 1.256 82 S CB -0.023 63.222 63.200 0.076 0.000 1.187 82 S HN -0.082 nan 8.310 nan 0.000 0.666 83 V N 1.940 121.847 119.914 -0.012 0.000 3.174 83 V HA 0.320 4.441 4.120 0.000 0.000 0.254 83 V C 2.804 178.820 176.094 -0.129 0.000 1.120 83 V CA 1.251 63.478 62.300 -0.121 0.000 1.114 83 V CB -0.205 31.542 31.823 -0.127 0.000 0.756 83 V HN 0.591 nan 8.190 nan 0.000 0.467 84 A N 1.594 124.375 122.820 -0.065 0.000 1.834 84 A HA -0.121 4.199 4.320 0.000 0.000 0.216 84 A C 0.347 177.895 177.584 -0.060 0.000 1.203 84 A CA 2.211 54.212 52.037 -0.061 0.000 0.621 84 A CB -1.968 17.001 19.000 -0.051 0.000 0.841 84 A HN 0.530 nan 8.150 nan 0.000 0.446 85 P HA 0.019 nan 4.420 nan 0.000 0.223 85 P C 1.395 178.680 177.300 -0.026 0.000 1.151 85 P CA 1.466 64.542 63.100 -0.039 0.000 0.787 85 P CB -0.106 31.558 31.700 -0.059 0.000 0.788 86 A N 0.080 122.855 122.820 -0.074 0.000 1.969 86 A HA -0.005 4.315 4.320 0.000 0.000 0.218 86 A C 2.248 179.809 177.584 -0.039 0.000 1.169 86 A CA 1.958 53.943 52.037 -0.086 0.000 0.635 86 A CB -1.318 17.578 19.000 -0.173 0.000 0.810 86 A HN 0.235 nan 8.150 nan 0.000 0.445 87 A N -1.020 121.748 122.820 -0.087 0.000 1.956 87 A HA 0.253 4.573 4.320 0.000 0.000 0.212 87 A C 1.922 179.520 177.584 0.024 0.000 1.188 87 A CA 1.044 53.030 52.037 -0.085 0.000 0.675 87 A CB -0.494 18.431 19.000 -0.124 0.000 0.845 87 A HN 0.580 nan 8.150 nan 0.000 0.455 88 L N -0.844 120.395 121.223 0.027 0.000 2.187 88 L HA -0.114 4.226 4.340 0.000 0.000 0.213 88 L C 1.968 178.869 176.870 0.051 0.000 1.100 88 L CA 1.972 56.833 54.840 0.033 0.000 0.765 88 L CB -0.922 41.147 42.059 0.016 0.000 0.904 88 L HN 0.474 nan 8.230 nan 0.000 0.437 89 F N -0.289 119.620 119.950 -0.068 0.000 2.098 89 F HA -0.131 4.396 4.527 0.000 0.000 0.294 89 F C 2.098 177.861 175.800 -0.062 0.000 1.107 89 F CA 1.758 59.717 58.000 -0.069 0.000 1.234 89 F CB -0.458 38.494 39.000 -0.080 0.000 1.002 89 F HN 0.120 nan 8.300 nan 0.000 0.472 90 L N 0.522 121.627 121.223 -0.197 0.000 2.376 90 L HA 0.165 4.505 4.340 0.000 0.000 0.219 90 L C 2.071 178.824 176.870 -0.196 0.000 1.133 90 L CA 1.541 56.196 54.840 -0.307 0.000 0.816 90 L CB -0.964 40.974 42.059 -0.201 0.000 0.933 90 L HN 0.173 nan 8.230 nan 0.000 0.449 91 A N 0.360 123.148 122.820 -0.052 0.000 1.832 91 A HA 0.039 4.359 4.320 0.000 0.000 0.214 91 A C 2.373 179.929 177.584 -0.047 0.000 1.204 91 A CA 1.234 53.322 52.037 0.085 0.000 0.606 91 A CB -1.339 17.733 19.000 0.121 0.000 0.849 91 A HN 0.516 nan 8.150 nan 0.000 0.445 92 A N -0.967 121.793 122.820 -0.101 0.000 2.272 92 A HA -0.084 4.236 4.320 0.000 0.000 0.213 92 A C 1.934 179.412 177.584 -0.177 0.000 1.183 92 A CA 1.561 53.526 52.037 -0.121 0.000 0.719 92 A CB -0.408 18.524 19.000 -0.113 0.000 0.771 92 A HN 0.535 nan 8.150 nan 0.000 0.484 93 K N -0.835 119.415 120.400 -0.251 0.000 2.128 93 K HA 0.044 4.364 4.320 0.000 0.000 0.202 93 K C 1.783 178.297 176.600 -0.143 0.000 1.050 93 K CA 1.089 57.224 56.287 -0.253 0.000 0.966 93 K CB -0.035 32.243 32.500 -0.369 0.000 0.759 93 K HN 0.360 nan 8.250 nan 0.000 0.454 94 V N 1.797 121.649 119.914 -0.104 0.000 2.251 94 V HA -0.118 4.002 4.120 0.000 0.000 0.237 94 V C 0.631 176.700 176.094 -0.042 0.000 1.040 94 V CA 1.110 63.380 62.300 -0.050 0.000 1.005 94 V CB -0.368 31.458 31.823 0.006 0.000 0.645 94 V HN 0.254 nan 8.190 nan 0.000 0.458 95 E N 2.475 122.655 120.200 -0.033 0.000 2.502 95 E HA -0.025 4.325 4.350 0.000 0.000 0.261 95 E C 0.189 176.761 176.600 -0.047 0.000 0.974 95 E CA 0.176 56.554 56.400 -0.038 0.000 0.936 95 E CB 0.011 29.689 29.700 -0.036 0.000 0.926 95 E HN 0.713 nan 8.360 nan 0.000 0.459 96 E N 2.588 122.764 120.200 -0.041 0.000 2.069 96 E HA 0.132 4.482 4.350 0.000 0.000 0.254 96 E C -0.597 175.978 176.600 -0.041 0.000 1.088 96 E CA -0.309 56.064 56.400 -0.045 0.000 1.017 96 E CB -0.170 29.508 29.700 -0.038 0.000 1.226 96 E HN 0.337 nan 8.360 nan 0.000 0.458 97 Q N 1.840 121.610 119.800 -0.050 0.000 3.064 97 Q HA 0.311 4.651 4.340 0.000 0.000 0.258 97 Q C -2.651 173.313 176.000 -0.061 0.000 0.972 97 Q CA -2.056 53.721 55.803 -0.044 0.000 0.761 97 Q CB 1.191 29.906 28.738 -0.038 0.000 1.281 97 Q HN 0.273 nan 8.270 nan 0.000 0.455 98 P HA 0.022 nan 4.420 nan 0.000 0.268 98 P C -0.555 176.723 177.300 -0.037 0.000 1.205 98 P CA 0.095 63.150 63.100 -0.075 0.000 0.771 98 P CB 0.716 32.382 31.700 -0.056 0.000 0.858 99 K N 1.887 122.266 120.400 -0.034 0.000 2.435 99 K HA 0.510 4.830 4.320 0.000 0.000 0.251 99 K C -0.543 176.149 176.600 0.153 0.000 0.954 99 K CA -1.134 55.164 56.287 0.019 0.000 0.820 99 K CB 2.052 34.483 32.500 -0.116 0.000 1.292 99 K HN 0.115 nan 8.250 nan 0.000 0.436 100 K N 1.411 121.950 120.400 0.230 0.000 2.110 100 K HA 0.223 4.543 4.320 0.000 0.000 0.263 100 K C 1.006 177.760 176.600 0.257 0.000 0.975 100 K CA -0.689 55.764 56.287 0.275 0.000 0.895 100 K CB 0.683 33.297 32.500 0.190 0.000 1.060 100 K HN 0.381 nan 8.250 nan 0.000 0.448 101 L N 3.105 124.424 121.223 0.161 0.000 1.997 101 L HA -0.269 4.071 4.340 0.000 0.000 0.227 101 L C 1.692 178.553 176.870 -0.015 0.000 1.087 101 L CA 2.748 57.496 54.840 -0.154 0.000 0.797 101 L CB -1.016 40.858 42.059 -0.308 0.000 0.902 101 L HN 0.958 nan 8.230 nan 0.000 0.441 102 E N -2.217 118.024 120.200 0.067 0.000 2.331 102 E HA -0.276 4.074 4.350 0.000 0.000 0.199 102 E C 2.034 178.733 176.600 0.165 0.000 1.008 102 E CA 1.948 58.431 56.400 0.139 0.000 0.843 102 E CB -0.745 29.049 29.700 0.157 0.000 0.761 102 E HN 0.775 nan 8.360 nan 0.000 0.507 103 H N -0.552 118.552 119.070 0.057 0.000 2.384 103 H HA 0.038 4.594 4.556 0.000 0.000 0.300 103 H C 1.710 177.067 175.328 0.047 0.000 1.057 103 H CA 1.119 57.201 56.048 0.058 0.000 1.370 103 H CB 0.378 30.180 29.762 0.066 0.000 1.417 103 H HN 0.118 nan 8.280 nan 0.000 0.527 104 V N 1.404 121.414 119.914 0.161 0.000 2.237 104 V HA -0.302 3.818 4.120 0.000 0.000 0.245 104 V C 2.514 178.628 176.094 0.033 0.000 1.046 104 V CA 2.015 64.350 62.300 0.058 0.000 1.007 104 V CB -0.588 31.257 31.823 0.036 0.000 0.638 104 V HN 0.449 nan 8.190 nan 0.000 0.445 105 I N -0.142 120.418 120.570 -0.016 0.000 2.113 105 I HA -0.389 3.781 4.170 0.000 0.000 0.242 105 I C 2.614 178.752 176.117 0.035 0.000 1.057 105 I CA 2.251 63.520 61.300 -0.052 0.000 1.314 105 I CB -0.540 37.364 38.000 -0.160 0.000 1.022 105 I HN 0.301 nan 8.210 nan 0.000 0.408 106 K N 0.392 120.851 120.400 0.098 0.000 2.360 106 K HA -0.123 4.197 4.320 0.000 0.000 0.201 106 K C 1.863 178.549 176.600 0.142 0.000 1.046 106 K CA 0.840 57.202 56.287 0.125 0.000 0.945 106 K CB 0.213 32.782 32.500 0.115 0.000 0.750 106 K HN 0.176 nan 8.250 nan 0.000 0.464 107 V N 0.283 120.269 119.914 0.121 0.000 2.326 107 V HA -0.091 4.029 4.120 0.000 0.000 0.238 107 V C 2.161 178.269 176.094 0.023 0.000 1.038 107 V CA 1.558 63.907 62.300 0.080 0.000 1.032 107 V CB -0.386 31.477 31.823 0.068 0.000 0.675 107 V HN 0.376 nan 8.190 nan 0.000 0.467 108 A N -0.002 122.815 122.820 -0.005 0.000 1.985 108 A HA -0.400 3.920 4.320 0.000 0.000 0.223 108 A C 2.045 179.560 177.584 -0.115 0.000 1.189 108 A CA 2.963 54.959 52.037 -0.067 0.000 0.658 108 A CB -1.045 17.913 19.000 -0.071 0.000 0.820 108 A HN 0.878 nan 8.150 nan 0.000 0.464 109 H N -0.129 118.862 119.070 -0.131 0.000 2.428 109 H HA -0.037 4.519 4.556 0.000 0.000 0.296 109 H C 1.794 177.061 175.328 -0.103 0.000 1.062 109 H CA 1.995 57.952 56.048 -0.152 0.000 1.350 109 H CB -0.101 29.642 29.762 -0.031 0.000 1.403 109 H HN 0.472 nan 8.280 nan 0.000 0.533 110 T N -2.278 112.241 114.554 -0.057 0.000 3.107 110 T HA 0.075 4.425 4.350 0.000 0.000 0.249 110 T C 1.888 176.512 174.700 -0.126 0.000 1.096 110 T CA 0.321 62.367 62.100 -0.090 0.000 1.012 110 T CB -0.578 68.320 68.868 0.052 0.000 0.977 110 T HN 0.358 nan 8.240 nan 0.000 0.527 111 C N 0.967 120.172 119.300 -0.157 0.000 2.631 111 C HA 0.307 4.767 4.460 0.000 0.000 0.283 111 C C 2.530 177.407 174.990 -0.189 0.000 1.295 111 C CA 0.134 59.055 59.018 -0.163 0.000 1.697 111 C CB -1.012 26.640 27.740 -0.147 0.000 2.128 111 C HN 0.524 nan 8.230 nan 0.000 0.503 112 L N -0.217 120.828 121.223 -0.298 0.000 2.395 112 L HA -0.022 4.318 4.340 0.000 0.000 0.218 112 L C 0.589 177.411 176.870 -0.081 0.000 1.130 112 L CA 1.179 55.836 54.840 -0.306 0.000 0.826 112 L CB -0.375 41.331 42.059 -0.589 0.000 0.941 112 L HN 0.534 nan 8.230 nan 0.000 0.451 113 H N -2.351 116.572 119.070 -0.244 0.000 2.624 113 H HA 0.228 4.784 4.556 0.000 0.000 0.233 113 H C -1.781 173.395 175.328 -0.253 0.000 1.376 113 H CA -2.559 53.322 56.048 -0.279 0.000 1.137 113 H CB -0.030 29.475 29.762 -0.428 0.000 1.867 113 H HN -0.074 nan 8.280 nan 0.000 0.547 114 P HA -0.225 nan 4.420 nan 0.000 0.219 114 P C 1.219 178.512 177.300 -0.012 0.000 1.161 114 P CA 1.750 64.826 63.100 -0.041 0.000 0.909 114 P CB 0.314 32.002 31.700 -0.021 0.000 0.793 115 Q N -0.740 119.060 119.800 -0.001 0.000 2.375 115 Q HA 0.200 4.540 4.340 0.000 0.000 0.316 115 Q C -0.149 175.870 176.000 0.031 0.000 0.927 115 Q CA 0.116 55.929 55.803 0.017 0.000 1.029 115 Q CB -0.009 28.737 28.738 0.013 0.000 1.202 115 Q HN 0.341 nan 8.270 nan 0.000 0.431 116 E N 1.170 121.403 120.200 0.055 0.000 2.239 116 E HA 0.284 4.634 4.350 0.000 0.000 0.261 116 E C -0.552 176.157 176.600 0.183 0.000 1.016 116 E CA -0.687 55.785 56.400 0.122 0.000 0.882 116 E CB 1.267 31.075 29.700 0.180 0.000 1.190 116 E HN 0.399 nan 8.360 nan 0.000 0.415 117 S N 1.215 117.010 115.700 0.158 0.000 2.481 117 S HA 0.096 4.566 4.470 0.000 0.000 0.282 117 S C 0.110 174.792 174.600 0.137 0.000 1.243 117 S CA -0.664 57.605 58.200 0.114 0.000 1.078 117 S CB -0.131 63.108 63.200 0.064 0.000 0.916 117 S HN 0.266 nan 8.310 nan 0.000 0.495 118 L N 5.602 126.890 121.223 0.108 0.000 2.559 118 L HA 0.207 4.547 4.340 0.000 0.000 0.274 118 L C -1.488 175.331 176.870 -0.084 0.000 1.205 118 L CA -0.809 54.049 54.840 0.029 0.000 0.907 118 L CB -0.689 41.402 42.059 0.053 0.000 1.153 118 L HN 0.579 nan 8.230 nan 0.000 0.490 119 P HA -0.146 nan 4.420 nan 0.000 0.261 119 P C -0.547 176.697 177.300 -0.094 0.000 1.158 119 P CA 0.058 63.070 63.100 -0.146 0.000 0.758 119 P CB 0.395 32.063 31.700 -0.052 0.000 0.763 120 D N 2.886 123.243 120.400 -0.072 0.000 2.336 120 D HA 0.022 4.662 4.640 0.000 0.000 0.249 120 D C 0.560 176.678 176.300 -0.303 0.000 1.213 120 D CA -0.092 53.827 54.000 -0.135 0.000 0.870 120 D CB 0.448 41.204 40.800 -0.073 0.000 1.076 120 D HN 0.213 nan 8.370 nan 0.000 0.483 121 T N 3.675 117.952 114.554 -0.462 0.000 3.219 121 T HA -0.046 4.305 4.350 0.000 0.000 0.264 121 T C 1.283 175.675 174.700 -0.514 0.000 1.178 121 T CA 0.639 62.244 62.100 -0.825 0.000 1.057 121 T CB 0.056 68.603 68.868 -0.536 0.000 0.919 121 T HN 0.505 nan 8.240 nan 0.000 0.545 122 R N 0.467 120.804 120.500 -0.271 0.000 2.544 122 R HA 0.174 4.514 4.340 0.000 0.000 0.303 122 R C 0.424 176.691 176.300 -0.055 0.000 0.939 122 R CA -0.136 55.886 56.100 -0.131 0.000 1.102 122 R CB 0.423 30.661 30.300 -0.103 0.000 1.440 122 R HN 0.332 nan 8.270 nan 0.000 0.532 123 S N 1.384 117.063 115.700 -0.036 0.000 2.562 123 S HA 0.047 4.517 4.470 0.000 0.000 0.281 123 S C 0.979 175.612 174.600 0.054 0.000 1.333 123 S CA -0.592 57.617 58.200 0.016 0.000 1.052 123 S CB 1.729 64.948 63.200 0.032 0.000 0.884 123 S HN 0.027 nan 8.310 nan 0.000 0.506 124 E N 2.057 122.279 120.200 0.035 0.000 2.267 124 E HA -0.169 4.181 4.350 0.000 0.000 0.197 124 E C 2.023 178.653 176.600 0.050 0.000 0.998 124 E CA 1.350 57.772 56.400 0.037 0.000 0.830 124 E CB -0.653 29.059 29.700 0.020 0.000 0.751 124 E HN 0.852 nan 8.360 nan 0.000 0.491 125 A N -0.333 122.522 122.820 0.058 0.000 1.902 125 A HA -0.201 4.119 4.320 0.000 0.000 0.217 125 A C 2.172 179.798 177.584 0.069 0.000 1.181 125 A CA 1.444 53.513 52.037 0.054 0.000 0.623 125 A CB -0.789 18.244 19.000 0.055 0.000 0.818 125 A HN 0.437 nan 8.150 nan 0.000 0.443 126 Y N 0.230 120.514 120.300 -0.026 0.000 2.206 126 Y HA 0.026 4.576 4.550 0.000 0.000 0.292 126 Y C 1.780 177.660 175.900 -0.035 0.000 1.123 126 Y CA 1.490 59.569 58.100 -0.036 0.000 1.142 126 Y CB -0.068 38.364 38.460 -0.046 0.000 1.006 126 Y HN 0.189 nan 8.280 nan 0.000 0.518 127 L N 0.549 121.910 121.223 0.229 0.000 2.622 127 L HA -0.098 4.242 4.340 0.000 0.000 0.233 127 L C 1.863 178.759 176.870 0.045 0.000 1.156 127 L CA 0.723 55.645 54.840 0.137 0.000 0.866 127 L CB -0.348 41.765 42.059 0.091 0.000 0.980 127 L HN 0.263 nan 8.230 nan 0.000 0.448 128 Q N -0.033 119.778 119.800 0.018 0.000 2.394 128 Q HA -0.093 4.247 4.340 0.000 0.000 0.218 128 Q C 2.029 177.996 176.000 -0.056 0.000 0.907 128 Q CA 0.711 56.505 55.803 -0.014 0.000 0.919 128 Q CB 0.160 28.895 28.738 -0.007 0.000 1.051 128 Q HN 0.338 nan 8.270 nan 0.000 0.538 129 Q N 0.161 119.899 119.800 -0.105 0.000 1.975 129 Q HA -0.143 4.197 4.340 0.000 0.000 0.205 129 Q C 1.937 177.828 176.000 -0.181 0.000 0.990 129 Q CA 2.858 58.558 55.803 -0.172 0.000 0.845 129 Q CB -0.734 27.817 28.738 -0.311 0.000 0.913 129 Q HN 0.358 nan 8.270 nan 0.000 0.420 130 V N -0.486 119.295 119.914 -0.222 0.000 2.688 130 V HA -0.224 3.896 4.120 0.000 0.000 0.256 130 V C 2.075 178.100 176.094 -0.115 0.000 1.084 130 V CA 2.140 64.332 62.300 -0.180 0.000 1.103 130 V CB -0.914 30.846 31.823 -0.105 0.000 0.688 130 V HN 0.445 nan 8.190 nan 0.000 0.480 131 Q N 0.461 120.216 119.800 -0.076 0.000 2.364 131 Q HA -0.116 4.224 4.340 0.000 0.000 0.207 131 Q C 1.685 177.651 176.000 -0.056 0.000 0.970 131 Q CA 1.980 57.754 55.803 -0.048 0.000 0.888 131 Q CB -0.352 28.371 28.738 -0.025 0.000 0.951 131 Q HN 0.776 nan 8.270 nan 0.000 0.469 132 D N -1.170 119.185 120.400 -0.075 0.000 2.290 132 D HA 0.015 4.655 4.640 0.000 0.000 0.224 132 D C 1.486 177.740 176.300 -0.076 0.000 0.967 132 D CA 0.607 54.572 54.000 -0.059 0.000 0.893 132 D CB 0.093 40.863 40.800 -0.050 0.000 1.037 132 D HN 0.235 nan 8.370 nan 0.000 0.477 133 L N 0.654 121.803 121.223 -0.122 0.000 2.456 133 L HA -0.065 4.276 4.340 0.000 0.000 0.224 133 L C 2.299 179.076 176.870 -0.155 0.000 1.148 133 L CA 0.457 55.205 54.840 -0.153 0.000 0.825 133 L CB -0.451 41.477 42.059 -0.218 0.000 0.937 133 L HN -0.100 nan 8.230 nan 0.000 0.450 134 V N -0.705 119.130 119.914 -0.131 0.000 2.379 134 V HA -0.219 3.901 4.120 0.000 0.000 0.245 134 V C 2.478 178.538 176.094 -0.056 0.000 1.044 134 V CA 1.675 63.919 62.300 -0.092 0.000 1.036 134 V CB -0.086 31.695 31.823 -0.071 0.000 0.664 134 V HN 0.377 nan 8.190 nan 0.000 0.453 135 I N -1.125 119.416 120.570 -0.047 0.000 2.500 135 I HA -0.042 4.129 4.170 0.000 0.000 0.252 135 I C 2.259 178.353 176.117 -0.039 0.000 1.142 135 I CA 0.589 61.874 61.300 -0.025 0.000 1.451 135 I CB -1.026 36.973 38.000 -0.003 0.000 1.093 135 I HN 0.348 nan 8.210 nan 0.000 0.430 136 L N 0.394 121.579 121.223 -0.063 0.000 2.017 136 L HA -0.221 4.119 4.340 0.000 0.000 0.208 136 L C 2.823 179.579 176.870 -0.190 0.000 1.073 136 L CA 2.155 56.924 54.840 -0.119 0.000 0.745 136 L CB -0.461 41.522 42.059 -0.127 0.000 0.894 136 L HN 0.427 nan 8.230 nan 0.000 0.432 137 E N -0.735 119.379 120.200 -0.144 0.000 2.110 137 E HA -0.271 4.079 4.350 0.000 0.000 0.193 137 E C 2.146 178.674 176.600 -0.120 0.000 0.988 137 E CA 1.404 57.724 56.400 -0.132 0.000 0.804 137 E CB 0.027 29.715 29.700 -0.020 0.000 0.745 137 E HN 0.394 nan 8.360 nan 0.000 0.458 138 S N -0.183 115.475 115.700 -0.071 0.000 2.469 138 S HA -0.074 4.396 4.470 0.000 0.000 0.238 138 S C 1.835 176.384 174.600 -0.086 0.000 0.998 138 S CA 0.594 58.770 58.200 -0.039 0.000 0.957 138 S CB -0.158 63.041 63.200 -0.002 0.000 0.764 138 S HN 0.314 nan 8.310 nan 0.000 0.514 139 I N 0.573 121.054 120.570 -0.149 0.000 2.628 139 I HA 0.063 4.233 4.170 0.000 0.000 0.255 139 I C 1.816 177.757 176.117 -0.294 0.000 1.119 139 I CA 0.762 61.957 61.300 -0.176 0.000 1.448 139 I CB -0.368 37.523 38.000 -0.181 0.000 1.133 139 I HN 0.295 nan 8.210 nan 0.000 0.438 140 I N 0.796 121.086 120.570 -0.467 0.000 3.176 140 I HA -0.200 3.970 4.170 0.000 0.000 0.275 140 I C 2.298 178.135 176.117 -0.467 0.000 1.298 140 I CA 0.764 61.650 61.300 -0.691 0.000 1.445 140 I CB -0.022 37.508 38.000 -0.783 0.000 1.075 140 I HN 0.254 nan 8.210 nan 0.000 0.482 141 L N -0.323 120.696 121.223 -0.340 0.000 2.189 141 L HA -0.070 4.270 4.340 0.000 0.000 0.199 141 L C 2.347 178.908 176.870 -0.516 0.000 1.074 141 L CA 1.018 55.667 54.840 -0.317 0.000 0.783 141 L CB -0.314 41.695 42.059 -0.083 0.000 0.955 141 L HN 0.157 nan 8.230 nan 0.000 0.460 142 Q N -0.746 118.798 119.800 -0.426 0.000 2.364 142 Q HA -0.139 4.202 4.340 0.000 0.000 0.209 142 Q C 1.858 177.654 176.000 -0.340 0.000 0.977 142 Q CA 1.591 57.084 55.803 -0.517 0.000 0.885 142 Q CB 0.119 28.732 28.738 -0.209 0.000 0.941 142 Q HN 0.386 nan 8.270 nan 0.000 0.464 143 T N -0.173 114.263 114.554 -0.197 0.000 2.814 143 T HA 0.020 4.371 4.350 0.000 0.000 0.254 143 T C 1.044 175.797 174.700 0.088 0.000 1.037 143 T CA 0.622 62.730 62.100 0.014 0.000 1.143 143 T CB 0.027 69.025 68.868 0.217 0.000 0.866 143 T HN 0.198 nan 8.240 nan 0.000 0.431 144 L N 1.459 122.632 121.223 -0.083 0.000 2.762 144 L HA 0.310 4.650 4.340 0.000 0.000 0.250 144 L C 1.605 178.472 176.870 -0.005 0.000 1.160 144 L CA 0.014 54.761 54.840 -0.154 0.000 0.951 144 L CB -1.242 40.590 42.059 -0.379 0.000 1.148 144 L HN 0.379 nan 8.230 nan 0.000 0.424 145 G N -0.130 108.645 108.800 -0.042 0.000 2.321 145 G HA2 -0.360 3.601 3.960 0.000 0.000 0.287 145 G HA3 -0.360 3.601 3.960 0.000 0.000 0.287 145 G C 0.482 175.382 174.900 0.000 0.000 1.018 145 G CA 0.448 45.518 45.100 -0.051 0.000 0.855 145 G HN 0.549 nan 8.290 nan 0.000 0.507 146 F N -2.568 117.389 119.950 0.012 0.000 2.953 146 F HA -0.174 4.353 4.527 0.000 0.000 0.292 146 F C 1.024 176.808 175.800 -0.027 0.000 0.747 146 F CA 0.994 58.977 58.000 -0.029 0.000 1.222 146 F CB -0.915 38.081 39.000 -0.008 0.000 1.457 146 F HN 0.369 nan 8.300 nan 0.000 0.383 147 E N 1.681 121.934 120.200 0.089 0.000 1.998 147 E HA 0.356 4.706 4.350 0.000 0.000 0.257 147 E C 0.216 176.812 176.600 -0.007 0.000 1.038 147 E CA -0.087 56.341 56.400 0.047 0.000 0.869 147 E CB 0.255 29.982 29.700 0.045 0.000 1.135 147 E HN 0.386 nan 8.360 nan 0.000 0.430 148 L N 1.454 122.700 121.223 0.040 0.000 2.693 148 L HA 0.148 4.488 4.340 0.000 0.000 0.235 148 L C 0.905 177.837 176.870 0.103 0.000 1.127 148 L CA 0.040 54.958 54.840 0.130 0.000 0.914 148 L CB -0.144 41.947 42.059 0.053 0.000 1.193 148 L HN 0.101 nan 8.230 nan 0.000 0.502 149 T N -0.017 114.547 114.554 0.018 0.000 2.782 149 T HA 0.459 4.809 4.350 0.000 0.000 0.298 149 T C 0.087 174.731 174.700 -0.094 0.000 0.944 149 T CA -0.187 61.894 62.100 -0.030 0.000 1.001 149 T CB 0.698 69.554 68.868 -0.020 0.000 0.932 149 T HN -0.189 nan 8.240 nan 0.000 0.524 150 I N 2.988 123.444 120.570 -0.192 0.000 2.377 150 I HA 0.390 4.560 4.170 0.000 0.000 0.293 150 I C 0.079 175.930 176.117 -0.443 0.000 0.987 150 I CA -1.261 59.846 61.300 -0.322 0.000 1.185 150 I CB 1.566 39.293 38.000 -0.455 0.000 1.341 150 I HN 0.656 nan 8.210 nan 0.000 0.455 151 D N 5.572 125.778 120.400 -0.323 0.000 2.198 151 D HA 0.309 4.949 4.640 0.000 0.000 0.245 151 D C -0.462 175.666 176.300 -0.286 0.000 1.079 151 D CA 0.072 53.910 54.000 -0.271 0.000 0.854 151 D CB 0.697 41.442 40.800 -0.091 0.000 1.148 151 D HN 0.290 nan 8.370 nan 0.000 0.456 152 H N 2.750 121.736 119.070 -0.140 0.000 2.651 152 H HA 0.318 4.874 4.556 0.000 0.000 0.353 152 H C -1.669 173.552 175.328 -0.177 0.000 1.178 152 H CA -2.128 53.850 56.048 -0.117 0.000 1.224 152 H CB 1.459 31.136 29.762 -0.141 0.000 1.702 152 H HN 0.277 nan 8.280 nan 0.000 0.550 153 P HA -0.046 nan 4.420 nan 0.000 0.222 153 P C 0.671 177.936 177.300 -0.059 0.000 1.153 153 P CA 1.034 64.110 63.100 -0.040 0.000 0.798 153 P CB 0.343 32.041 31.700 -0.003 0.000 0.796 154 H N -0.886 118.053 119.070 -0.217 0.000 2.456 154 H HA -0.095 4.461 4.556 0.000 0.000 0.296 154 H C 1.965 177.218 175.328 -0.125 0.000 1.079 154 H CA 1.910 57.784 56.048 -0.289 0.000 1.322 154 H CB -1.728 27.697 29.762 -0.561 0.000 1.388 154 H HN 0.218 nan 8.280 nan 0.000 0.538 155 T N -1.847 112.715 114.554 0.012 0.000 2.788 155 T HA -0.189 4.162 4.350 0.000 0.000 0.268 155 T C 1.688 176.464 174.700 0.127 0.000 1.044 155 T CA 1.616 63.737 62.100 0.034 0.000 1.139 155 T CB -0.360 68.488 68.868 -0.033 0.000 0.867 155 T HN 0.606 nan 8.240 nan 0.000 0.454 156 H N 0.227 119.327 119.070 0.050 0.000 2.276 156 H HA 0.134 4.690 4.556 0.000 0.000 0.307 156 H C 2.646 177.985 175.328 0.019 0.000 1.061 156 H CA 0.837 56.903 56.048 0.030 0.000 1.336 156 H CB -0.223 29.551 29.762 0.020 0.000 1.396 156 H HN 0.108 nan 8.280 nan 0.000 0.503 157 V N 0.988 120.979 119.914 0.128 0.000 2.313 157 V HA -0.279 3.841 4.120 0.000 0.000 0.253 157 V C 2.424 178.563 176.094 0.074 0.000 1.070 157 V CA 1.606 63.937 62.300 0.052 0.000 1.057 157 V CB -0.527 31.272 31.823 -0.039 0.000 0.653 157 V HN 0.270 nan 8.190 nan 0.000 0.450 158 V N -0.161 119.820 119.914 0.111 0.000 2.794 158 V HA -0.309 3.811 4.120 0.000 0.000 0.260 158 V C 2.382 178.527 176.094 0.086 0.000 1.103 158 V CA 2.362 64.737 62.300 0.126 0.000 1.125 158 V CB -0.685 31.237 31.823 0.165 0.000 0.702 158 V HN 0.639 nan 8.190 nan 0.000 0.494 159 K N -0.390 120.060 120.400 0.083 0.000 2.067 159 K HA -0.078 4.242 4.320 0.000 0.000 0.203 159 K C 1.097 177.718 176.600 0.035 0.000 1.048 159 K CA 1.609 57.932 56.287 0.060 0.000 0.954 159 K CB -0.014 32.525 32.500 0.064 0.000 0.737 159 K HN 0.536 nan 8.250 nan 0.000 0.444 160 C N 2.403 121.721 119.300 0.030 0.000 2.361 160 C HA 0.265 4.725 4.460 0.000 0.000 0.336 160 C C 1.491 176.476 174.990 -0.009 0.000 1.406 160 C CA -0.602 58.423 59.018 0.011 0.000 1.763 160 C CB -1.158 26.591 27.740 0.015 0.000 2.761 160 C HN 0.588 nan 8.230 nan 0.000 0.566 161 T N -1.029 113.521 114.554 -0.006 0.000 2.837 161 T HA -0.075 4.275 4.350 0.000 0.000 0.242 161 T C 1.513 176.179 174.700 -0.057 0.000 1.044 161 T CA 1.054 63.137 62.100 -0.027 0.000 1.202 161 T CB -0.111 68.757 68.868 0.000 0.000 0.905 161 T HN 0.325 nan 8.240 nan 0.000 0.413 162 Q N 0.238 120.019 119.800 -0.032 0.000 2.360 162 Q HA 0.423 4.763 4.340 0.000 0.000 0.202 162 Q C 1.551 177.538 176.000 -0.021 0.000 0.915 162 Q CA 0.044 55.827 55.803 -0.032 0.000 0.943 162 Q CB -0.488 28.245 28.738 -0.009 0.000 1.064 162 Q HN 0.507 nan 8.270 nan 0.000 0.511 163 L N 0.641 121.855 121.223 -0.016 0.000 2.786 163 L HA 0.043 4.383 4.340 0.000 0.000 0.250 163 L C 0.031 176.890 176.870 -0.019 0.000 1.151 163 L CA 0.042 54.877 54.840 -0.008 0.000 0.910 163 L CB -0.394 41.666 42.059 0.001 0.000 1.082 163 L HN 0.070 nan 8.230 nan 0.000 0.433 164 V N -4.170 115.715 119.914 -0.047 0.000 3.188 164 V HA 0.393 4.513 4.120 0.000 0.000 0.305 164 V C -0.025 176.013 176.094 -0.093 0.000 1.232 164 V CA -1.340 60.921 62.300 -0.064 0.000 1.043 164 V CB 1.913 33.674 31.823 -0.104 0.000 1.068 164 V HN 0.053 nan 8.190 nan 0.000 0.439 165 R N 1.633 122.109 120.500 -0.041 0.000 2.474 165 R HA 0.577 4.917 4.340 0.000 0.000 0.339 165 R C -0.180 175.813 176.300 -0.512 0.000 1.033 165 R CA 0.812 56.935 56.100 0.038 0.000 0.997 165 R CB -0.116 30.421 30.300 0.394 0.000 0.963 165 R HN 1.286 nan 8.270 nan 0.000 0.438 166 A N 3.594 126.145 122.820 -0.448 0.000 2.414 166 A HA 0.285 4.606 4.320 0.000 0.000 0.286 166 A C -0.508 176.974 177.584 -0.169 0.000 1.073 166 A CA -0.684 50.892 52.037 -0.768 0.000 0.727 166 A CB 1.574 20.271 19.000 -0.505 0.000 1.215 166 A HN 0.654 nan 8.150 nan 0.000 0.430 167 S N 2.265 118.081 115.700 0.193 0.000 2.544 167 S HA 0.328 4.798 4.470 0.000 0.000 0.290 167 S C 1.896 176.555 174.600 0.098 0.000 1.276 167 S CA 0.461 58.829 58.200 0.280 0.000 1.075 167 S CB 1.012 64.454 63.200 0.403 0.000 0.849 167 S HN 1.146 nan 8.310 nan 0.000 0.494 168 K N 3.354 123.792 120.400 0.063 0.000 2.089 168 K HA -0.234 4.087 4.320 0.000 0.000 0.210 168 K C 1.324 177.937 176.600 0.022 0.000 1.048 168 K CA 2.184 58.485 56.287 0.023 0.000 0.926 168 K CB -1.303 31.206 32.500 0.016 0.000 0.714 168 K HN 0.754 nan 8.250 nan 0.000 0.448 169 D N -0.010 120.416 120.400 0.044 0.000 2.254 169 D HA -0.136 4.504 4.640 0.000 0.000 0.201 169 D C 0.862 177.176 176.300 0.023 0.000 0.998 169 D CA 1.284 55.304 54.000 0.034 0.000 0.885 169 D CB 0.165 40.999 40.800 0.058 0.000 0.915 169 D HN 0.375 nan 8.370 nan 0.000 0.460 170 L N -1.266 119.986 121.223 0.048 0.000 3.333 170 L HA 0.353 4.693 4.340 0.000 0.000 0.299 170 L C 1.283 178.146 176.870 -0.011 0.000 1.256 170 L CA 0.027 54.885 54.840 0.031 0.000 1.037 170 L CB -0.108 42.020 42.059 0.115 0.000 1.423 170 L HN -0.138 nan 8.230 nan 0.000 0.605 171 A N -0.759 122.048 122.820 -0.022 0.000 2.169 171 A HA 0.129 4.449 4.320 0.000 0.000 0.210 171 A C 1.628 179.204 177.584 -0.013 0.000 1.168 171 A CA 0.516 52.524 52.037 -0.049 0.000 0.813 171 A CB 0.273 19.238 19.000 -0.058 0.000 0.861 171 A HN 0.283 nan 8.150 nan 0.000 0.481 172 Q N -1.326 118.473 119.800 -0.002 0.000 2.217 172 Q HA 0.168 4.508 4.340 0.000 0.000 0.217 172 Q C 1.142 177.172 176.000 0.050 0.000 0.844 172 Q CA 0.535 56.359 55.803 0.035 0.000 0.957 172 Q CB 0.174 28.901 28.738 -0.017 0.000 1.127 172 Q HN 0.378 nan 8.270 nan 0.000 0.503 173 T N -0.712 113.831 114.554 -0.017 0.000 3.163 173 T HA 0.010 4.360 4.350 0.000 0.000 0.260 173 T C 1.419 176.118 174.700 -0.001 0.000 1.156 173 T CA 0.938 62.990 62.100 -0.080 0.000 1.072 173 T CB 0.108 68.891 68.868 -0.142 0.000 0.937 173 T HN 0.152 nan 8.240 nan 0.000 0.528 174 S N -0.542 115.178 115.700 0.034 0.000 2.468 174 S HA 0.162 4.632 4.470 0.000 0.000 0.226 174 S C 1.428 176.037 174.600 0.015 0.000 1.051 174 S CA -0.340 57.868 58.200 0.013 0.000 0.943 174 S CB -0.116 63.072 63.200 -0.020 0.000 0.810 174 S HN 0.603 nan 8.310 nan 0.000 0.509 175 Y N 1.947 122.214 120.300 -0.055 0.000 2.049 175 Y HA -0.267 4.284 4.550 0.000 0.000 0.277 175 Y C 2.028 177.871 175.900 -0.095 0.000 1.143 175 Y CA 2.129 60.172 58.100 -0.095 0.000 1.115 175 Y CB -0.568 37.882 38.460 -0.017 0.000 0.975 175 Y HN 0.300 nan 8.280 nan 0.000 0.487 176 F N 0.067 120.097 119.950 0.134 0.000 2.087 176 F HA -0.381 4.146 4.527 0.000 0.000 0.299 176 F C 2.129 177.877 175.800 -0.087 0.000 1.100 176 F CA 1.932 59.902 58.000 -0.050 0.000 1.226 176 F CB -0.297 38.689 39.000 -0.024 0.000 0.983 176 F HN 0.103 nan 8.300 nan 0.000 0.479 177 M N 0.328 120.196 119.600 0.447 0.000 2.460 177 M HA -0.082 4.398 4.480 0.000 0.000 0.263 177 M C 2.359 178.722 176.300 0.106 0.000 1.071 177 M CA 1.170 56.672 55.300 0.336 0.000 1.096 177 M CB -1.355 31.349 32.600 0.173 0.000 1.408 177 M HN 0.440 nan 8.290 nan 0.000 0.463 178 A N 0.272 122.998 122.820 -0.157 0.000 1.873 178 A HA -0.145 4.175 4.320 0.000 0.000 0.215 178 A C 2.062 179.581 177.584 -0.109 0.000 1.186 178 A CA 2.222 54.077 52.037 -0.303 0.000 0.616 178 A CB -1.244 17.141 19.000 -1.025 0.000 0.823 178 A HN 0.569 nan 8.150 nan 0.000 0.442 179 T N -1.959 112.499 114.554 -0.159 0.000 3.118 179 T HA -0.082 4.268 4.350 0.000 0.000 0.269 179 T C 0.918 175.660 174.700 0.070 0.000 1.166 179 T CA 1.598 63.657 62.100 -0.069 0.000 1.073 179 T CB -0.631 67.956 68.868 -0.469 0.000 0.884 179 T HN 0.446 nan 8.240 nan 0.000 0.550 180 N N 0.803 119.629 118.700 0.209 0.000 2.348 180 N HA 0.111 4.851 4.740 0.000 0.000 0.183 180 N C 1.747 177.410 175.510 0.256 0.000 1.094 180 N CA 0.823 54.062 53.050 0.316 0.000 0.885 180 N CB -0.310 38.454 38.487 0.461 0.000 1.065 180 N HN 0.490 nan 8.380 nan 0.000 0.472 181 S N 0.351 116.259 115.700 0.346 0.000 2.481 181 S HA -0.089 4.381 4.470 0.000 0.000 0.253 181 S C 1.268 176.008 174.600 0.234 0.000 0.998 181 S CA 0.954 59.368 58.200 0.357 0.000 0.972 181 S CB -0.145 63.235 63.200 0.301 0.000 0.751 181 S HN 0.258 nan 8.310 nan 0.000 0.515 182 L N -1.274 120.088 121.223 0.232 0.000 2.590 182 L HA 0.242 4.582 4.340 0.000 0.000 0.181 182 L C 2.483 179.586 176.870 0.387 0.000 1.134 182 L CA 0.321 55.331 54.840 0.282 0.000 0.850 182 L CB -1.153 41.056 42.059 0.250 0.000 1.172 182 L HN 0.296 nan 8.230 nan 0.000 0.498 183 H N 1.278 120.462 119.070 0.189 0.000 2.257 183 H HA -0.187 4.369 4.556 0.000 0.000 0.292 183 H C 1.584 176.971 175.328 0.098 0.000 1.075 183 H CA 2.114 58.248 56.048 0.145 0.000 1.212 183 H CB 0.062 29.907 29.762 0.138 0.000 1.354 183 H HN 0.184 nan 8.280 nan 0.000 0.497 184 L N 0.046 121.366 121.223 0.163 0.000 2.700 184 L HA 0.237 4.577 4.340 0.000 0.000 0.234 184 L C 0.567 177.342 176.870 -0.158 0.000 1.156 184 L CA -0.060 54.779 54.840 -0.002 0.000 0.946 184 L CB 0.174 42.217 42.059 -0.027 0.000 1.216 184 L HN 0.098 nan 8.230 nan 0.000 0.493 185 T N -5.358 109.093 114.554 -0.171 0.000 2.900 185 T HA 0.336 4.686 4.350 0.000 0.000 0.295 185 T C 0.652 175.172 174.700 -0.299 0.000 1.044 185 T CA 0.120 61.994 62.100 -0.376 0.000 0.995 185 T CB 1.760 70.213 68.868 -0.692 0.000 1.072 185 T HN 0.051 nan 8.240 nan 0.000 0.473 186 T N 1.157 115.497 114.554 -0.356 0.000 3.308 186 T HA 0.071 4.421 4.350 0.000 0.000 0.255 186 T C 0.864 175.454 174.700 -0.183 0.000 1.162 186 T CA 0.085 62.008 62.100 -0.294 0.000 1.031 186 T CB -1.121 67.624 68.868 -0.204 0.000 0.973 186 T HN 0.521 nan 8.240 nan 0.000 0.544 187 F N 2.519 122.400 119.950 -0.115 0.000 2.126 187 F HA -0.063 4.464 4.527 0.000 0.000 0.299 187 F C 2.778 178.587 175.800 0.014 0.000 1.096 187 F CA 1.348 59.350 58.000 0.003 0.000 1.255 187 F CB -0.974 38.094 39.000 0.114 0.000 0.997 187 F HN 0.346 nan 8.300 nan 0.000 0.479 188 S N -0.531 115.267 115.700 0.162 0.000 2.547 188 S HA -0.083 4.388 4.470 0.000 0.000 0.235 188 S C 1.650 176.339 174.600 0.149 0.000 0.980 188 S CA 0.722 59.013 58.200 0.152 0.000 0.941 188 S CB -0.516 62.734 63.200 0.083 0.000 0.763 188 S HN 0.376 nan 8.310 nan 0.000 0.532 189 L N -0.254 121.038 121.223 0.115 0.000 2.693 189 L HA 0.316 4.656 4.340 0.000 0.000 0.235 189 L C 2.285 179.362 176.870 0.344 0.000 1.127 189 L CA 0.178 55.146 54.840 0.213 0.000 0.914 189 L CB 0.045 42.188 42.059 0.140 0.000 1.193 189 L HN 0.220 nan 8.230 nan 0.000 0.502 190 Q N -1.199 118.712 119.800 0.185 0.000 2.619 190 Q HA 0.209 4.549 4.340 0.000 0.000 0.230 190 Q C -0.609 175.222 176.000 -0.282 0.000 0.871 190 Q CA 0.409 56.106 55.803 -0.175 0.000 0.934 190 Q CB 0.894 29.196 28.738 -0.727 0.000 1.183 190 Q HN 0.254 nan 8.270 nan 0.000 0.631 191 Y N -0.095 120.351 120.300 0.244 0.000 2.570 191 Y HA 0.337 4.887 4.550 0.000 0.000 0.345 191 Y C 0.364 176.289 175.900 0.042 0.000 1.014 191 Y CA -1.414 56.702 58.100 0.026 0.000 1.063 191 Y CB 0.770 39.220 38.460 -0.016 0.000 1.272 191 Y HN -0.062 nan 8.280 nan 0.000 0.477 192 T N -1.751 112.832 114.554 0.048 0.000 2.748 192 T HA 0.130 4.480 4.350 0.000 0.000 0.304 192 T C -2.035 172.770 174.700 0.175 0.000 1.041 192 T CA -1.279 60.867 62.100 0.077 0.000 1.033 192 T CB 0.760 69.622 68.868 -0.010 0.000 0.995 192 T HN 0.371 nan 8.240 nan 0.000 0.536 193 P HA -0.032 nan 4.420 nan 0.000 0.215 193 P C -1.519 175.923 177.300 0.236 0.000 1.157 193 P CA 1.295 64.489 63.100 0.155 0.000 0.874 193 P CB -1.258 30.458 31.700 0.027 0.000 0.790 194 P HA -0.147 nan 4.420 nan 0.000 0.208 194 P C 1.675 179.023 177.300 0.080 0.000 1.189 194 P CA 1.155 64.412 63.100 0.261 0.000 0.931 194 P CB -0.777 30.945 31.700 0.038 0.000 0.783 195 V N -0.547 119.376 119.914 0.015 0.000 2.357 195 V HA -0.244 3.876 4.120 0.000 0.000 0.257 195 V C 2.427 178.457 176.094 -0.105 0.000 1.082 195 V CA 2.054 64.310 62.300 -0.073 0.000 1.078 195 V CB -1.360 30.419 31.823 -0.073 0.000 0.663 195 V HN -0.019 nan 8.190 nan 0.000 0.455 196 V N -0.503 119.395 119.914 -0.027 0.000 2.871 196 V HA -0.053 4.067 4.120 0.000 0.000 0.256 196 V C 2.462 178.513 176.094 -0.071 0.000 1.082 196 V CA 1.385 63.639 62.300 -0.077 0.000 1.105 196 V CB -0.476 31.365 31.823 0.029 0.000 0.713 196 V HN 0.563 nan 8.190 nan 0.000 0.473 197 A N -0.673 122.139 122.820 -0.013 0.000 1.929 197 A HA -0.191 4.129 4.320 0.000 0.000 0.216 197 A C 2.332 179.879 177.584 -0.061 0.000 1.176 197 A CA 1.792 53.817 52.037 -0.020 0.000 0.628 197 A CB -0.961 18.082 19.000 0.072 0.000 0.816 197 A HN 0.587 nan 8.150 nan 0.000 0.444 198 C N -0.712 118.538 119.300 -0.082 0.000 2.403 198 C HA -0.091 4.369 4.460 0.000 0.000 0.277 198 C C 2.647 177.555 174.990 -0.137 0.000 1.248 198 C CA 1.138 60.078 59.018 -0.129 0.000 1.762 198 C CB -1.443 26.162 27.740 -0.227 0.000 2.014 198 C HN 0.467 nan 8.230 nan 0.000 0.486 199 V N -0.730 119.081 119.914 -0.172 0.000 2.323 199 V HA -0.178 3.942 4.120 0.000 0.000 0.244 199 V C 2.233 178.211 176.094 -0.194 0.000 1.041 199 V CA 1.718 63.898 62.300 -0.200 0.000 1.025 199 V CB -1.071 30.588 31.823 -0.274 0.000 0.656 199 V HN 0.623 nan 8.190 nan 0.000 0.451 200 C N -0.056 119.156 119.300 -0.146 0.000 2.479 200 C HA 0.097 4.557 4.460 0.000 0.000 0.292 200 C C 2.057 176.973 174.990 -0.124 0.000 1.497 200 C CA 0.939 59.872 59.018 -0.142 0.000 1.714 200 C CB -1.880 25.806 27.740 -0.090 0.000 1.610 200 C HN 0.553 nan 8.230 nan 0.000 0.589 201 I N -2.230 118.280 120.570 -0.100 0.000 4.228 201 I HA 0.007 4.177 4.170 0.000 0.000 0.298 201 I C 2.254 178.367 176.117 -0.007 0.000 1.206 201 I CA 0.190 61.458 61.300 -0.054 0.000 1.322 201 I CB -0.823 37.155 38.000 -0.036 0.000 1.411 201 I HN 0.345 nan 8.210 nan 0.000 0.454 202 H N 1.712 120.717 119.070 -0.108 0.000 2.456 202 H HA -0.125 4.431 4.556 0.000 0.000 0.296 202 H C 2.135 177.421 175.328 -0.070 0.000 1.079 202 H CA 1.484 57.477 56.048 -0.091 0.000 1.322 202 H CB 0.488 30.152 29.762 -0.163 0.000 1.388 202 H HN 0.253 nan 8.280 nan 0.000 0.538 203 L N 0.463 121.522 121.223 -0.274 0.000 2.202 203 L HA 0.290 4.630 4.340 0.000 0.000 0.205 203 L C 2.922 179.730 176.870 -0.102 0.000 1.083 203 L CA 1.328 56.005 54.840 -0.272 0.000 0.790 203 L CB -1.274 40.545 42.059 -0.400 0.000 0.942 203 L HN 0.623 nan 8.230 nan 0.000 0.452 204 A N -1.838 120.929 122.820 -0.089 0.000 1.978 204 A HA -0.207 4.113 4.320 0.000 0.000 0.220 204 A C 1.988 179.603 177.584 0.051 0.000 1.170 204 A CA 1.927 53.945 52.037 -0.031 0.000 0.636 204 A CB -1.119 17.854 19.000 -0.046 0.000 0.810 204 A HN 0.710 nan 8.150 nan 0.000 0.448 205 C N -0.894 118.444 119.300 0.064 0.000 2.647 205 C HA 0.368 4.828 4.460 0.000 0.000 0.296 205 C C 1.553 176.634 174.990 0.153 0.000 1.403 205 C CA -0.377 58.713 59.018 0.119 0.000 1.781 205 C CB -1.117 26.667 27.740 0.073 0.000 2.464 205 C HN 0.521 nan 8.230 nan 0.000 0.559 206 K N -1.282 119.201 120.400 0.137 0.000 2.373 206 K HA 0.064 4.384 4.320 0.000 0.000 0.200 206 K C 1.305 177.974 176.600 0.115 0.000 1.054 206 K CA 0.069 56.424 56.287 0.114 0.000 1.065 206 K CB 0.381 32.926 32.500 0.074 0.000 0.886 206 K HN 0.617 nan 8.250 nan 0.000 0.546 207 W N 1.330 122.628 121.300 -0.004 0.000 2.678 207 W HA 0.111 4.771 4.660 0.000 0.000 0.282 207 W C 0.884 177.413 176.519 0.016 0.000 1.137 207 W CA 0.196 57.538 57.345 -0.005 0.000 1.515 207 W CB 0.376 29.820 29.460 -0.026 0.000 1.101 207 W HN -0.234 nan 8.180 nan 0.000 0.564 208 S N 2.027 118.047 115.700 0.533 0.000 2.544 208 S HA -0.037 4.433 4.470 0.000 0.000 0.290 208 S C 0.061 174.826 174.600 0.275 0.000 1.276 208 S CA -0.170 58.254 58.200 0.373 0.000 1.075 208 S CB -0.170 63.181 63.200 0.251 0.000 0.849 208 S HN 0.216 nan 8.310 nan 0.000 0.494 209 N N 5.192 124.025 118.700 0.221 0.000 3.188 209 N HA 0.115 4.855 4.740 0.000 0.000 0.279 209 N C -1.293 174.361 175.510 0.239 0.000 1.213 209 N CA -0.095 53.056 53.050 0.168 0.000 1.138 209 N CB 0.222 38.752 38.487 0.071 0.000 1.417 209 N HN 0.641 nan 8.380 nan 0.000 0.526 210 W N 1.247 122.587 121.300 0.068 0.000 2.819 210 W HA 0.302 4.962 4.660 0.000 0.000 0.337 210 W C -0.603 175.955 176.519 0.065 0.000 1.077 210 W CA -0.396 56.984 57.345 0.058 0.000 1.226 210 W CB 0.981 30.474 29.460 0.055 0.000 1.419 210 W HN -0.147 nan 8.180 nan 0.000 0.502 211 E N 1.788 122.382 120.200 0.657 0.000 2.370 211 E HA 0.744 5.094 4.350 0.000 0.000 0.259 211 E C -0.149 176.604 176.600 0.254 0.000 0.947 211 E CA -0.485 56.104 56.400 0.316 0.000 0.809 211 E CB 1.540 31.381 29.700 0.235 0.000 1.300 211 E HN 0.640 nan 8.360 nan 0.000 0.419 212 I N 1.047 121.706 120.570 0.148 0.000 2.352 212 I HA 0.543 4.713 4.170 0.000 0.000 0.290 212 I C -1.982 174.227 176.117 0.154 0.000 1.036 212 I CA -1.971 59.393 61.300 0.106 0.000 1.336 212 I CB -0.500 37.568 38.000 0.113 0.000 1.407 212 I HN 0.402 nan 8.210 nan 0.000 0.497 213 P HA 0.333 nan 4.420 nan 0.000 0.267 213 P C -0.027 177.312 177.300 0.066 0.000 1.205 213 P CA -0.022 63.144 63.100 0.111 0.000 0.765 213 P CB 1.085 32.855 31.700 0.117 0.000 0.828 214 V N 3.060 122.975 119.914 0.001 0.000 2.715 214 V HA 0.247 4.367 4.120 0.000 0.000 0.299 214 V C 0.313 176.344 176.094 -0.105 0.000 1.054 214 V CA -0.167 62.056 62.300 -0.129 0.000 1.077 214 V CB 0.764 32.366 31.823 -0.370 0.000 0.972 214 V HN 0.737 nan 8.190 nan 0.000 0.484 215 S N 3.884 119.520 115.700 -0.107 0.000 2.548 215 S HA 0.197 4.667 4.470 0.000 0.000 0.277 215 S C 1.049 175.594 174.600 -0.092 0.000 1.315 215 S CA 0.148 58.305 58.200 -0.071 0.000 1.050 215 S CB 1.058 64.230 63.200 -0.047 0.000 0.918 215 S HN 0.979 nan 8.310 nan 0.000 0.497 216 T N 1.538 116.056 114.554 -0.061 0.000 2.595 216 T HA -0.172 4.178 4.350 0.000 0.000 0.264 216 T C 0.607 175.266 174.700 -0.067 0.000 1.058 216 T CA 1.785 63.849 62.100 -0.060 0.000 1.166 216 T CB -0.950 67.896 68.868 -0.037 0.000 0.863 216 T HN 0.938 nan 8.240 nan 0.000 0.415 217 D N 1.474 121.841 120.400 -0.056 0.000 2.845 217 D HA 0.399 5.039 4.640 0.000 0.000 0.235 217 D C 0.862 177.124 176.300 -0.062 0.000 1.158 217 D CA -0.200 53.769 54.000 -0.052 0.000 0.990 217 D CB -0.994 39.783 40.800 -0.037 0.000 1.094 217 D HN 0.567 nan 8.370 nan 0.000 0.486 218 G N 0.477 109.226 108.800 -0.084 0.000 2.326 218 G HA2 -0.235 3.725 3.960 0.000 0.000 0.286 218 G HA3 -0.235 3.725 3.960 0.000 0.000 0.286 218 G C -0.120 174.723 174.900 -0.095 0.000 1.096 218 G CA 0.057 45.102 45.100 -0.091 0.000 1.003 218 G HN 0.696 nan 8.290 nan 0.000 0.503 219 K N -0.547 119.779 120.400 -0.123 0.000 2.580 219 K HA 0.451 4.771 4.320 0.000 0.000 0.258 219 K C -0.533 175.977 176.600 -0.149 0.000 0.936 219 K CA -0.865 55.354 56.287 -0.114 0.000 0.852 219 K CB 0.756 33.213 32.500 -0.070 0.000 1.329 219 K HN 0.231 nan 8.250 nan 0.000 0.430 220 H N 1.844 120.735 119.070 -0.299 0.000 2.629 220 H HA 0.190 4.746 4.556 0.000 0.000 0.357 220 H C 0.428 175.559 175.328 -0.328 0.000 1.121 220 H CA 1.146 56.932 56.048 -0.437 0.000 1.406 220 H CB 0.631 29.862 29.762 -0.885 0.000 1.456 220 H HN 0.797 nan 8.280 nan 0.000 0.579 221 W N 4.703 126.110 121.300 0.179 0.000 3.216 221 W HA 0.012 4.672 4.660 0.000 0.000 0.247 221 W C 0.762 177.358 176.519 0.129 0.000 1.326 221 W CA 0.008 57.415 57.345 0.103 0.000 1.564 221 W CB -1.248 28.283 29.460 0.117 0.000 1.113 221 W HN 0.880 nan 8.180 nan 0.000 0.722 222 W N -1.308 119.982 121.300 -0.016 0.000 2.741 222 W HA 0.397 5.057 4.660 0.000 0.000 0.317 222 W C 1.088 177.569 176.519 -0.063 0.000 1.029 222 W CA 0.139 57.432 57.345 -0.087 0.000 1.511 222 W CB -0.610 28.734 29.460 -0.193 0.000 1.025 222 W HN 0.107 nan 8.180 nan 0.000 0.554 223 E N 0.417 120.719 120.200 0.170 0.000 2.511 223 E HA -0.006 4.344 4.350 0.000 0.000 0.196 223 E C 1.797 178.451 176.600 0.089 0.000 1.066 223 E CA 1.229 57.727 56.400 0.163 0.000 0.871 223 E CB -0.702 28.994 29.700 -0.007 0.000 0.863 223 E HN 0.465 nan 8.360 nan 0.000 0.520 224 Y N -1.379 118.967 120.300 0.078 0.000 2.457 224 Y HA 0.396 4.946 4.550 0.000 0.000 0.263 224 Y C 1.669 177.579 175.900 0.018 0.000 1.164 224 Y CA 0.669 58.789 58.100 0.034 0.000 1.274 224 Y CB 0.388 38.862 38.460 0.023 0.000 1.097 224 Y HN 0.153 nan 8.280 nan 0.000 0.523 225 V N -0.543 119.389 119.914 0.030 0.000 3.635 225 V HA 0.241 4.361 4.120 0.000 0.000 0.266 225 V C -0.499 175.560 176.094 -0.058 0.000 1.316 225 V CA 1.105 63.386 62.300 -0.032 0.000 1.060 225 V CB 0.780 32.590 31.823 -0.021 0.000 0.820 225 V HN 0.707 nan 8.190 nan 0.000 0.447 226 D N -1.951 118.450 120.400 0.002 0.000 2.654 226 D HA 0.425 5.065 4.640 0.000 0.000 0.231 226 D C 0.447 176.769 176.300 0.036 0.000 1.239 226 D CA 0.377 54.374 54.000 -0.006 0.000 0.790 226 D CB 2.492 43.278 40.800 -0.023 0.000 1.480 226 D HN 0.001 nan 8.370 nan 0.000 0.442 227 A N 1.321 124.152 122.820 0.019 0.000 1.903 227 A HA 0.126 4.446 4.320 0.000 0.000 0.213 227 A C 0.980 178.591 177.584 0.045 0.000 1.185 227 A CA 1.340 53.395 52.037 0.030 0.000 0.628 227 A CB -0.288 18.719 19.000 0.013 0.000 0.830 227 A HN 0.555 nan 8.150 nan 0.000 0.446 228 T N -0.211 114.361 114.554 0.029 0.000 2.801 228 T HA 0.581 4.931 4.350 0.000 0.000 0.306 228 T C -0.787 173.925 174.700 0.020 0.000 1.020 228 T CA -0.331 61.787 62.100 0.031 0.000 0.948 228 T CB 0.526 69.400 68.868 0.010 0.000 0.962 228 T HN 0.836 nan 8.240 nan 0.000 0.465 229 V N 0.101 120.057 119.914 0.071 0.000 2.737 229 V HA 0.738 4.858 4.120 0.000 0.000 0.298 229 V C -0.279 175.878 176.094 0.104 0.000 1.163 229 V CA -0.804 61.499 62.300 0.005 0.000 0.925 229 V CB 1.058 32.827 31.823 -0.091 0.000 1.037 229 V HN 0.883 nan 8.190 nan 0.000 0.433 230 T N 2.740 117.271 114.554 -0.039 0.000 2.885 230 T HA 0.607 4.958 4.350 0.000 0.000 0.285 230 T C 0.503 175.108 174.700 -0.158 0.000 1.019 230 T CA -0.287 61.840 62.100 0.046 0.000 1.010 230 T CB 1.868 70.761 68.868 0.043 0.000 1.022 230 T HN 0.761 nan 8.240 nan 0.000 0.466 231 L N 3.926 125.127 121.223 -0.037 0.000 2.201 231 L HA 0.186 4.526 4.340 0.000 0.000 0.212 231 L C 2.770 179.610 176.870 -0.051 0.000 1.105 231 L CA 2.638 57.390 54.840 -0.145 0.000 0.775 231 L CB -0.746 41.368 42.059 0.091 0.000 0.913 231 L HN 0.961 nan 8.230 nan 0.000 0.440 232 E N -0.359 119.840 120.200 -0.003 0.000 2.171 232 E HA -0.274 4.076 4.350 0.000 0.000 0.197 232 E C 1.944 178.519 176.600 -0.042 0.000 0.997 232 E CA 1.922 58.318 56.400 -0.008 0.000 0.810 232 E CB -0.856 28.849 29.700 0.007 0.000 0.738 232 E HN 0.492 nan 8.360 nan 0.000 0.467 233 L N -0.335 120.840 121.223 -0.080 0.000 2.116 233 L HA 0.179 4.519 4.340 0.000 0.000 0.200 233 L C 2.569 179.371 176.870 -0.114 0.000 1.084 233 L CA 1.127 55.898 54.840 -0.115 0.000 0.766 233 L CB -0.262 41.695 42.059 -0.170 0.000 0.930 233 L HN 0.365 nan 8.230 nan 0.000 0.453 234 L N -0.259 120.870 121.223 -0.158 0.000 2.129 234 L HA -0.250 4.090 4.340 0.000 0.000 0.212 234 L C 2.041 179.002 176.870 0.152 0.000 1.087 234 L CA 1.431 56.233 54.840 -0.064 0.000 0.757 234 L CB -1.113 40.872 42.059 -0.122 0.000 0.896 234 L HN 0.367 nan 8.230 nan 0.000 0.434 235 D N -0.142 120.363 120.400 0.175 0.000 2.123 235 D HA -0.174 4.466 4.640 0.000 0.000 0.200 235 D C 2.090 178.483 176.300 0.154 0.000 0.976 235 D CA 1.011 55.148 54.000 0.229 0.000 0.831 235 D CB 0.046 40.953 40.800 0.177 0.000 0.974 235 D HN 0.418 nan 8.370 nan 0.000 0.469 236 E N 0.622 120.820 120.200 -0.003 0.000 2.085 236 E HA -0.171 4.179 4.350 0.000 0.000 0.194 236 E C 2.112 178.760 176.600 0.080 0.000 0.994 236 E CA 0.833 57.191 56.400 -0.070 0.000 0.801 236 E CB -0.088 29.577 29.700 -0.059 0.000 0.743 236 E HN 0.242 nan 8.360 nan 0.000 0.453 237 L N 0.204 121.483 121.223 0.094 0.000 2.095 237 L HA -0.060 4.280 4.340 0.000 0.000 0.204 237 L C 2.596 179.658 176.870 0.320 0.000 1.080 237 L CA 1.420 56.387 54.840 0.212 0.000 0.759 237 L CB -0.556 41.521 42.059 0.031 0.000 0.914 237 L HN 0.127 nan 8.230 nan 0.000 0.439 238 T N -1.765 112.890 114.554 0.168 0.000 2.977 238 T HA -0.146 4.204 4.350 0.000 0.000 0.271 238 T C 1.560 176.377 174.700 0.195 0.000 1.105 238 T CA 0.935 63.102 62.100 0.112 0.000 1.116 238 T CB -0.270 68.486 68.868 -0.187 0.000 0.878 238 T HN 0.327 nan 8.240 nan 0.000 0.509 239 H N 1.520 120.654 119.070 0.106 0.000 2.261 239 H HA 0.032 4.588 4.556 0.000 0.000 0.301 239 H C 2.432 177.850 175.328 0.150 0.000 1.067 239 H CA 1.426 57.539 56.048 0.108 0.000 1.297 239 H CB -0.218 29.594 29.762 0.083 0.000 1.377 239 H HN 0.384 nan 8.280 nan 0.000 0.492 240 E N -0.037 120.354 120.200 0.318 0.000 2.068 240 E HA -0.277 4.073 4.350 0.000 0.000 0.207 240 E C 2.132 178.855 176.600 0.205 0.000 1.032 240 E CA 1.498 58.025 56.400 0.212 0.000 0.839 240 E CB -0.533 29.290 29.700 0.206 0.000 0.758 240 E HN 0.376 nan 8.360 nan 0.000 0.457 241 F N 0.836 120.889 119.950 0.172 0.000 2.184 241 F HA -0.264 4.263 4.527 0.000 0.000 0.301 241 F C 2.014 177.868 175.800 0.089 0.000 1.076 241 F CA 1.088 59.179 58.000 0.153 0.000 1.295 241 F CB 0.117 39.307 39.000 0.317 0.000 1.026 241 F HN -0.042 nan 8.300 nan 0.000 0.494 242 L N -0.990 120.457 121.223 0.373 0.000 2.286 242 L HA -0.045 4.295 4.340 0.000 0.000 0.203 242 L C 2.179 179.136 176.870 0.145 0.000 1.068 242 L CA 0.628 55.621 54.840 0.254 0.000 0.811 242 L CB -0.594 41.543 42.059 0.130 0.000 0.989 242 L HN 0.009 nan 8.230 nan 0.000 0.467 243 Q N 0.040 119.906 119.800 0.110 0.000 2.515 243 Q HA -0.078 4.262 4.340 0.000 0.000 0.212 243 Q C 1.587 177.612 176.000 0.042 0.000 0.970 243 Q CA 0.758 56.602 55.803 0.069 0.000 0.941 243 Q CB 0.374 29.156 28.738 0.073 0.000 0.998 243 Q HN 0.426 nan 8.270 nan 0.000 0.518 244 I N -0.718 119.875 120.570 0.038 0.000 3.790 244 I HA -0.084 4.086 4.170 0.000 0.000 0.305 244 I C 1.558 177.667 176.117 -0.013 0.000 1.253 244 I CA 0.335 61.616 61.300 -0.032 0.000 1.355 244 I CB 0.263 38.184 38.000 -0.132 0.000 1.137 244 I HN 0.167 nan 8.210 nan 0.000 0.435 245 L N -0.041 121.226 121.223 0.073 0.000 2.465 245 L HA -0.017 4.323 4.340 0.000 0.000 0.224 245 L C 1.221 178.149 176.870 0.096 0.000 1.145 245 L CA 1.393 56.310 54.840 0.128 0.000 0.834 245 L CB 0.105 42.349 42.059 0.307 0.000 0.944 245 L HN 0.233 nan 8.230 nan 0.000 0.451 246 E N -1.570 118.673 120.200 0.072 0.000 2.715 246 E HA -0.007 4.343 4.350 0.000 0.000 0.224 246 E C 0.792 177.409 176.600 0.029 0.000 0.962 246 E CA -0.158 56.274 56.400 0.054 0.000 1.145 246 E CB 0.529 30.265 29.700 0.060 0.000 1.083 246 E HN 0.107 nan 8.360 nan 0.000 0.506 247 K N 1.844 122.254 120.400 0.016 0.000 2.522 247 K HA 0.013 4.333 4.320 0.000 0.000 0.194 247 K C 0.090 176.683 176.600 -0.012 0.000 1.026 247 K CA 0.463 56.748 56.287 -0.003 0.000 1.119 247 K CB 0.216 32.706 32.500 -0.016 0.000 0.856 247 K HN -0.036 nan 8.250 nan 0.000 0.513 248 T N 1.023 115.576 114.554 -0.001 0.000 2.767 248 T HA 0.348 4.698 4.350 0.000 0.000 0.284 248 T C -2.575 172.125 174.700 0.001 0.000 0.973 248 T CA -2.117 59.979 62.100 -0.006 0.000 0.996 248 T CB 1.444 70.311 68.868 -0.000 0.000 0.927 248 T HN -0.041 nan 8.240 nan 0.000 0.456 249 P HA 0.200 nan 4.420 nan 0.000 0.246 249 P C -0.193 177.109 177.300 0.002 0.000 1.675 249 P CA -0.171 62.927 63.100 -0.004 0.000 0.908 249 P CB -0.762 30.931 31.700 -0.011 0.000 1.890 250 N N 0.090 118.795 118.700 0.009 0.000 2.710 250 N HA -0.225 4.515 4.740 0.000 0.000 0.249 250 N C 0.950 176.466 175.510 0.010 0.000 1.059 250 N CA 0.561 53.619 53.050 0.013 0.000 0.720 250 N CB -0.994 37.502 38.487 0.015 0.000 0.983 250 N HN 0.403 nan 8.380 nan 0.000 0.544 251 R N 0.634 121.137 120.500 0.005 0.000 2.320 251 R HA 0.061 4.401 4.340 0.000 0.000 0.211 251 R C 0.078 176.377 176.300 -0.001 0.000 0.931 251 R CA -0.123 55.978 56.100 0.002 0.000 1.071 251 R CB -0.061 30.237 30.300 -0.004 0.000 1.025 251 R HN 0.145 nan 8.270 nan 0.000 0.495 252 L N 2.310 123.534 121.223 0.002 0.000 2.533 252 L HA 0.184 4.524 4.340 0.000 0.000 0.239 252 L C 0.093 176.961 176.870 -0.003 0.000 1.376 252 L CA 0.447 55.282 54.840 -0.008 0.000 1.240 252 L CB -0.024 42.035 42.059 0.000 0.000 1.487 252 L HN -0.248 nan 8.230 nan 0.000 0.419 253 K N 2.350 122.752 120.400 0.003 0.000 2.167 253 K HA 0.137 4.457 4.320 0.000 0.000 0.275 253 K C 0.616 177.209 176.600 -0.012 0.000 1.103 253 K CA -0.146 56.149 56.287 0.013 0.000 0.963 253 K CB 0.122 32.647 32.500 0.040 0.000 1.243 253 K HN 0.373 nan 8.250 nan 0.000 0.407 254 R N 3.516 123.984 120.500 -0.055 0.000 2.580 254 R HA 0.151 4.491 4.340 0.000 0.000 0.267 254 R C 1.079 177.218 176.300 -0.268 0.000 1.125 254 R CA -0.615 55.384 56.100 -0.169 0.000 1.188 254 R CB 0.374 30.550 30.300 -0.208 0.000 1.155 254 R HN 0.271 nan 8.270 nan 0.000 0.586 255 I N -0.469 119.765 120.570 -0.561 0.000 2.133 255 I HA -0.125 4.045 4.170 0.000 0.000 0.238 255 I C 1.506 177.472 176.117 -0.252 0.000 1.074 255 I CA 1.065 62.102 61.300 -0.439 0.000 1.342 255 I CB -1.638 36.136 38.000 -0.377 0.000 1.053 255 I HN 0.844 nan 8.210 nan 0.000 0.404 256 W N 3.687 125.010 121.300 0.039 0.000 3.223 256 W HA 0.318 4.978 4.660 0.000 0.000 0.389 256 W C 0.277 176.868 176.519 0.120 0.000 1.118 256 W CA -1.091 56.290 57.345 0.060 0.000 1.902 256 W CB -1.731 27.713 29.460 -0.026 0.000 1.094 256 W HN 0.174 nan 8.180 nan 0.000 0.666 257 N N 1.257 120.004 118.700 0.077 0.000 2.415 257 N HA -0.029 4.711 4.740 0.000 0.000 0.250 257 N C 0.298 175.972 175.510 0.274 0.000 1.127 257 N CA -0.451 52.696 53.050 0.161 0.000 0.945 257 N CB 0.501 39.033 38.487 0.076 0.000 1.196 257 N HN 0.530 nan 8.380 nan 0.000 0.499 258 W N 3.846 125.187 121.300 0.069 0.000 3.227 258 W HA 0.185 4.845 4.660 0.000 0.000 0.246 258 W C 0.219 176.766 176.519 0.048 0.000 1.007 258 W CA -0.176 57.198 57.345 0.048 0.000 1.925 258 W CB 0.617 30.109 29.460 0.054 0.000 1.062 258 W HN 0.374 nan 8.180 nan 0.000 0.649 259 R N 0.107 120.620 120.500 0.023 0.000 2.637 259 R HA 0.288 4.628 4.340 0.000 0.000 0.446 259 R C -0.346 175.967 176.300 0.021 0.000 1.024 259 R CA 0.063 56.083 56.100 -0.133 0.000 1.080 259 R CB 1.040 31.197 30.300 -0.238 0.000 1.421 259 R HN -0.024 nan 8.270 nan 0.000 0.593 260 A N -0.073 122.808 122.820 0.102 0.000 3.365 260 A HA 0.215 4.535 4.320 0.000 0.000 0.258 260 A C 0.274 177.967 177.584 0.182 0.000 0.964 260 A CA -0.576 51.544 52.037 0.138 0.000 0.988 260 A CB -0.222 18.887 19.000 0.182 0.000 1.193 260 A HN 0.437 nan 8.150 nan 0.000 0.508 261 C N -0.555 118.813 119.300 0.114 0.000 2.463 261 C HA 0.289 4.750 4.460 0.000 0.000 0.322 261 C C 0.954 175.991 174.990 0.079 0.000 1.556 261 C CA 0.593 59.680 59.018 0.114 0.000 2.225 261 C CB -0.646 27.125 27.740 0.052 0.000 1.995 261 C HN 0.685 nan 8.230 nan 0.000 0.678 262 Q N 1.208 121.030 119.800 0.036 0.000 2.394 262 Q HA 0.450 4.790 4.340 0.000 0.000 0.248 262 Q C -0.211 175.797 176.000 0.013 0.000 0.992 262 Q CA 0.259 56.070 55.803 0.014 0.000 0.888 262 Q CB 1.134 29.871 28.738 -0.002 0.000 1.257 262 Q HN 0.708 nan 8.270 nan 0.000 0.462 263 A N 2.342 125.159 122.820 -0.005 0.000 2.362 263 A HA 0.514 4.834 4.320 0.000 0.000 0.276 263 A C -0.134 177.446 177.584 -0.006 0.000 1.153 263 A CA 0.124 52.154 52.037 -0.013 0.000 0.813 263 A CB 0.339 19.315 19.000 -0.040 0.000 1.081 263 A HN 0.826 nan 8.150 nan 0.000 0.507 264 A N 2.718 125.537 122.820 -0.002 0.000 2.520 264 A HA 0.405 4.725 4.320 0.000 0.000 0.235 264 A C 0.921 178.505 177.584 0.000 0.000 1.065 264 A CA 0.053 52.092 52.037 0.003 0.000 0.764 264 A CB -0.069 18.934 19.000 0.005 0.000 1.002 264 A HN 0.918 nan 8.150 nan 0.000 0.502 265 K N 0.376 120.777 120.400 0.001 0.000 2.518 265 K HA 0.205 4.525 4.320 0.000 0.000 0.276 265 K C 1.036 177.635 176.600 -0.003 0.000 0.974 265 K CA 0.804 57.090 56.287 -0.001 0.000 0.986 265 K CB 0.921 33.420 32.500 -0.002 0.000 0.901 265 K HN 0.821 nan 8.250 nan 0.000 0.497 266 K N 0.121 120.518 120.400 -0.005 0.000 2.642 266 K HA 0.441 4.761 4.320 0.000 0.000 0.214 266 K C 1.112 177.707 176.600 -0.007 0.000 1.451 266 K CA 0.557 56.841 56.287 -0.004 0.000 0.917 266 K CB -0.981 31.517 32.500 -0.003 0.000 1.779 266 K HN 1.394 nan 8.250 nan 0.000 0.447 267 T N 0.000 114.548 114.554 -0.010 0.000 3.816 267 T HA 0.000 4.350 4.350 0.000 0.000 0.228 267 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 267 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 267 T HN 0.000 nan 8.240 nan 0.000 0.658