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 2w7s_1_A DATA FIRST_RESID 1 DATA SEQUENCE EKNVKEITDA TKEPYNSVVA FVGGTGVVVG KNTIVTNKHI AKSNDIFKNR DATA SEQUENCE VSAHHSSKGK GGGNYDVKDI VEYPGKEDLA IVHVHETSTE GLNFNKNVSY DATA SEQUENCE TKFADGAKVK DRISVIGYPK GAQTKYKMFE STGTINHISG TFMEFDAYAQ DATA SEQUENCE PGNSGSPVLN SKHELIGILY AGSXXXXSEK NFGVYFTPQL KEFIQNNIEK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.638 176.600 0.063 0.000 1.382 1 E CA 0.000 56.429 56.400 0.048 0.000 0.976 1 E CB 0.000 29.732 29.700 0.054 0.000 0.812 2 K N 3.261 123.659 120.400 -0.003 0.000 2.687 2 K HA 0.426 4.746 4.320 0.000 0.000 0.197 2 K C -1.642 174.915 176.600 -0.071 0.000 1.049 2 K CA -0.250 55.990 56.287 -0.078 0.000 1.030 2 K CB 0.315 32.637 32.500 -0.297 0.000 1.261 2 K HN 0.413 nan 8.250 nan 0.000 0.565 3 N N 2.140 120.837 118.700 -0.005 0.000 2.569 3 N HA 0.275 5.015 4.740 0.000 0.000 0.254 3 N C -1.722 173.812 175.510 0.039 0.000 1.004 3 N CA -0.610 52.442 53.050 0.004 0.000 0.904 3 N CB 1.992 40.490 38.487 0.019 0.000 1.165 3 N HN 0.004 nan 8.380 nan 0.000 0.513 4 V N 2.721 122.654 119.914 0.030 0.000 2.483 4 V HA 0.481 4.601 4.120 0.000 0.000 0.297 4 V C -0.526 175.651 176.094 0.139 0.000 1.027 4 V CA -0.719 61.633 62.300 0.087 0.000 0.855 4 V CB 1.544 33.390 31.823 0.037 0.000 0.995 4 V HN 0.428 nan 8.190 nan 0.000 0.424 5 K N 2.768 123.288 120.400 0.200 0.000 2.371 5 K HA 0.486 4.806 4.320 0.000 0.000 0.251 5 K C -0.452 176.255 176.600 0.178 0.000 0.934 5 K CA -0.689 55.701 56.287 0.172 0.000 0.798 5 K CB 2.960 35.498 32.500 0.062 0.000 1.204 5 K HN 0.817 nan 8.250 nan 0.000 0.427 6 E N 2.976 123.199 120.200 0.038 0.000 2.338 6 E HA 0.099 4.449 4.350 0.000 0.000 0.272 6 E C -0.444 175.958 176.600 -0.330 0.000 1.029 6 E CA -0.490 55.661 56.400 -0.415 0.000 0.872 6 E CB 0.594 30.000 29.700 -0.490 0.000 1.015 6 E HN 0.280 nan 8.360 nan 0.000 0.417 7 I N 5.835 126.145 120.570 -0.434 0.000 2.281 7 I HA -0.007 4.163 4.170 0.000 0.000 0.293 7 I C 1.565 177.465 176.117 -0.362 0.000 1.085 7 I CA 0.039 61.066 61.300 -0.455 0.000 1.257 7 I CB 0.051 37.653 38.000 -0.663 0.000 1.430 7 I HN 0.656 nan 8.210 nan 0.000 0.489 8 T N 0.440 114.829 114.554 -0.275 0.000 3.014 8 T HA -0.007 4.343 4.350 0.000 0.000 0.263 8 T C 0.641 175.238 174.700 -0.171 0.000 1.078 8 T CA 0.436 62.413 62.100 -0.204 0.000 1.135 8 T CB 0.269 69.047 68.868 -0.149 0.000 0.895 8 T HN 0.425 nan 8.240 nan 0.000 0.480 9 D N 0.967 121.259 120.400 -0.180 0.000 2.440 9 D HA 0.565 5.205 4.640 0.000 0.000 0.252 9 D C -0.139 176.067 176.300 -0.156 0.000 1.180 9 D CA -0.587 53.332 54.000 -0.135 0.000 0.894 9 D CB 1.335 42.074 40.800 -0.102 0.000 1.111 9 D HN 0.239 nan 8.370 nan 0.000 0.544 10 A N 2.774 125.527 122.820 -0.112 0.000 2.507 10 A HA 0.111 4.432 4.320 0.000 0.000 0.270 10 A C 1.598 179.036 177.584 -0.245 0.000 1.318 10 A CA 0.205 52.188 52.037 -0.089 0.000 0.924 10 A CB -0.381 18.634 19.000 0.026 0.000 1.061 10 A HN 0.524 nan 8.150 nan 0.000 0.516 11 T N -1.327 113.078 114.554 -0.248 0.000 3.035 11 T HA -0.002 4.348 4.350 0.000 0.000 0.268 11 T C 0.818 175.359 174.700 -0.265 0.000 1.109 11 T CA 0.675 62.549 62.100 -0.377 0.000 1.119 11 T CB -0.563 68.207 68.868 -0.163 0.000 0.900 11 T HN 0.660 nan 8.240 nan 0.000 0.503 12 K N 1.362 121.683 120.400 -0.131 0.000 2.144 12 K HA 0.417 4.737 4.320 0.000 0.000 0.270 12 K C -0.553 175.982 176.600 -0.109 0.000 1.005 12 K CA -0.821 55.417 56.287 -0.082 0.000 0.932 12 K CB 1.076 33.574 32.500 -0.002 0.000 1.021 12 K HN 0.200 nan 8.250 nan 0.000 0.462 13 E N 2.189 122.280 120.200 -0.181 0.000 2.413 13 E HA -0.029 4.321 4.350 0.000 0.000 0.263 13 E C -1.594 174.693 176.600 -0.522 0.000 1.015 13 E CA -1.516 54.708 56.400 -0.294 0.000 0.916 13 E CB 0.391 29.947 29.700 -0.241 0.000 0.947 13 E HN 0.544 nan 8.360 nan 0.000 0.440 14 P HA -0.039 nan 4.420 nan 0.000 0.255 14 P C 0.149 177.174 177.300 -0.458 0.000 1.248 14 P CA 0.556 63.291 63.100 -0.608 0.000 0.807 14 P CB 0.177 31.482 31.700 -0.659 0.000 1.150 15 Y N 2.217 122.405 120.300 -0.187 0.000 2.333 15 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 15 Y C 2.220 178.060 175.900 -0.100 0.000 1.144 15 Y CA 1.344 59.370 58.100 -0.124 0.000 1.228 15 Y CB -1.570 36.811 38.460 -0.132 0.000 0.985 15 Y HN 0.135 nan 8.280 nan 0.000 0.542 16 N N -0.011 118.638 118.700 -0.085 0.000 2.571 16 N HA -0.105 4.635 4.740 0.000 0.000 0.189 16 N C 1.015 176.529 175.510 0.006 0.000 1.154 16 N CA 1.048 53.993 53.050 -0.175 0.000 0.907 16 N CB -0.716 37.528 38.487 -0.405 0.000 0.977 16 N HN 0.356 nan 8.380 nan 0.000 0.449 17 S N -1.457 114.241 115.700 -0.004 0.000 2.556 17 S HA 0.199 4.670 4.470 0.000 0.000 0.216 17 S C 0.421 175.088 174.600 0.112 0.000 0.970 17 S CA -0.604 57.616 58.200 0.032 0.000 0.912 17 S CB -0.125 63.070 63.200 -0.008 0.000 0.790 17 S HN 0.001 nan 8.310 nan 0.000 0.504 18 V N 2.947 122.958 119.914 0.162 0.000 2.509 18 V HA 0.628 4.748 4.120 0.000 0.000 0.284 18 V C 0.168 176.452 176.094 0.317 0.000 1.047 18 V CA -0.568 61.872 62.300 0.234 0.000 0.952 18 V CB 1.239 33.194 31.823 0.220 0.000 0.988 18 V HN 0.454 nan 8.190 nan 0.000 0.469 19 V N 1.883 122.000 119.914 0.339 0.000 2.823 19 V HA 1.004 5.124 4.120 0.000 0.000 0.312 19 V C -0.115 176.126 176.094 0.244 0.000 1.072 19 V CA -0.882 61.565 62.300 0.246 0.000 0.937 19 V CB 1.820 33.710 31.823 0.111 0.000 1.013 19 V HN 1.069 nan 8.190 nan 0.000 0.430 20 A N 3.852 126.609 122.820 -0.104 0.000 2.276 20 A HA 0.870 5.190 4.320 0.000 0.000 0.316 20 A C -0.818 176.554 177.584 -0.354 0.000 1.229 20 A CA -0.427 51.368 52.037 -0.403 0.000 0.851 20 A CB 0.249 18.637 19.000 -1.020 0.000 1.165 20 A HN 0.796 nan 8.150 nan 0.000 0.513 21 F N 1.280 121.158 119.950 -0.120 0.000 2.450 21 F HA 0.431 4.958 4.527 0.000 0.000 0.328 21 F C 0.636 176.358 175.800 -0.130 0.000 1.068 21 F CA -0.763 57.176 58.000 -0.101 0.000 1.007 21 F CB 1.513 40.501 39.000 -0.021 0.000 1.251 21 F HN 0.308 nan 8.300 nan 0.000 0.492 22 V N 1.968 121.918 119.914 0.060 0.000 2.557 22 V HA 0.245 4.366 4.120 0.000 0.000 0.301 22 V C 0.927 177.127 176.094 0.176 0.000 1.026 22 V CA 1.215 63.558 62.300 0.072 0.000 1.137 22 V CB -0.115 31.715 31.823 0.010 0.000 0.917 22 V HN 1.077 nan 8.190 nan 0.000 0.484 23 G N 2.868 111.802 108.800 0.222 0.000 2.199 23 G HA2 0.028 3.988 3.960 0.000 0.000 0.254 23 G HA3 0.028 3.988 3.960 0.000 0.000 0.254 23 G C 0.562 175.582 174.900 0.201 0.000 0.982 23 G CA -0.062 45.153 45.100 0.192 0.000 0.632 23 G HN 1.830 nan 8.290 nan 0.000 0.529 24 G N -2.330 106.614 108.800 0.241 0.000 2.435 24 G HA2 0.663 4.623 3.960 0.000 0.000 0.228 24 G HA3 0.663 4.623 3.960 0.000 0.000 0.228 24 G C -0.892 174.233 174.900 0.375 0.000 1.198 24 G CA 0.844 46.097 45.100 0.255 0.000 0.948 24 G HN 1.031 nan 8.290 nan 0.000 0.487 25 T N -0.830 113.933 114.554 0.350 0.000 2.906 25 T HA 0.801 5.151 4.350 0.000 0.000 0.295 25 T C 0.002 174.953 174.700 0.419 0.000 1.075 25 T CA 0.192 62.576 62.100 0.473 0.000 1.005 25 T CB 1.849 70.963 68.868 0.410 0.000 1.136 25 T HN 1.507 nan 8.240 nan 0.000 0.498 26 G N -0.354 108.749 108.800 0.504 0.000 2.727 26 G HA2 0.722 4.682 3.960 0.000 0.000 0.289 26 G HA3 0.722 4.682 3.960 0.000 0.000 0.289 26 G C -1.884 173.203 174.900 0.312 0.000 1.418 26 G CA -0.626 44.724 45.100 0.416 0.000 0.818 26 G HN 0.745 nan 8.290 nan 0.000 0.486 27 V N -0.421 119.640 119.914 0.246 0.000 2.841 27 V HA 0.637 4.757 4.120 0.000 0.000 0.310 27 V C -0.749 175.444 176.094 0.165 0.000 1.090 27 V CA -0.662 61.746 62.300 0.180 0.000 0.930 27 V CB 2.055 33.948 31.823 0.117 0.000 1.014 27 V HN 0.678 nan 8.190 nan 0.000 0.425 28 V N 6.961 126.971 119.914 0.160 0.000 2.461 28 V HA 0.239 4.360 4.120 0.000 0.000 0.275 28 V C 0.964 177.123 176.094 0.108 0.000 1.047 28 V CA 0.578 62.990 62.300 0.187 0.000 0.955 28 V CB 1.186 33.150 31.823 0.235 0.000 0.988 28 V HN 0.940 nan 8.190 nan 0.000 0.471 29 V N 1.526 121.462 119.914 0.036 0.000 3.645 29 V HA 0.803 4.923 4.120 0.000 0.000 0.275 29 V C 0.677 176.658 176.094 -0.188 0.000 1.356 29 V CA 0.814 63.078 62.300 -0.060 0.000 1.051 29 V CB 0.008 31.786 31.823 -0.074 0.000 0.828 29 V HN 1.040 nan 8.190 nan 0.000 0.441 30 G N -0.025 108.532 108.800 -0.406 0.000 2.340 30 G HA2 0.285 4.245 3.960 0.000 0.000 0.299 30 G HA3 0.285 4.245 3.960 0.000 0.000 0.299 30 G C -1.282 173.107 174.900 -0.852 0.000 1.291 30 G CA -0.562 43.893 45.100 -1.075 0.000 0.841 30 G HN 0.233 nan 8.290 nan 0.000 0.500 31 K N 0.848 120.832 120.400 -0.693 0.000 2.437 31 K HA 0.012 4.332 4.320 0.000 0.000 0.277 31 K C 0.407 177.003 176.600 -0.005 0.000 1.073 31 K CA 0.882 57.089 56.287 -0.133 0.000 1.105 31 K CB -0.167 32.317 32.500 -0.027 0.000 0.881 31 K HN 0.516 nan 8.250 nan 0.000 0.475 32 N N 1.708 120.505 118.700 0.161 0.000 2.708 32 N HA -0.157 4.583 4.740 0.000 0.000 0.251 32 N C -1.263 174.164 175.510 -0.138 0.000 1.123 32 N CA 1.651 54.627 53.050 -0.122 0.000 0.739 32 N CB -1.212 37.201 38.487 -0.124 0.000 1.113 32 N HN 0.614 nan 8.380 nan 0.000 0.561 33 T N 0.706 115.270 114.554 0.018 0.000 2.881 33 T HA 0.691 5.041 4.350 0.000 0.000 0.291 33 T C 0.347 175.070 174.700 0.038 0.000 0.990 33 T CA -0.427 61.679 62.100 0.011 0.000 0.976 33 T CB 1.794 70.673 68.868 0.017 0.000 0.970 33 T HN 0.049 nan 8.240 nan 0.000 0.438 34 I N 2.338 122.914 120.570 0.010 0.000 2.603 34 I HA 0.598 4.768 4.170 0.000 0.000 0.300 34 I C -0.511 175.651 176.117 0.075 0.000 1.017 34 I CA -1.160 60.205 61.300 0.109 0.000 1.098 34 I CB 2.181 40.300 38.000 0.197 0.000 1.279 34 I HN 0.259 nan 8.210 nan 0.000 0.437 35 V N 3.945 123.932 119.914 0.122 0.000 2.513 35 V HA 0.678 4.798 4.120 0.000 0.000 0.299 35 V C -0.059 176.127 176.094 0.153 0.000 1.035 35 V CA -0.087 62.288 62.300 0.124 0.000 0.889 35 V CB 1.880 33.792 31.823 0.149 0.000 0.988 35 V HN 0.888 nan 8.190 nan 0.000 0.440 36 T N 3.112 117.721 114.554 0.092 0.000 2.648 36 T HA 0.370 4.720 4.350 0.000 0.000 0.304 36 T C -0.918 173.787 174.700 0.009 0.000 1.312 36 T CA -0.709 61.401 62.100 0.017 0.000 1.023 36 T CB 1.522 70.259 68.868 -0.218 0.000 1.612 36 T HN 0.577 nan 8.240 nan 0.000 0.487 37 N N 1.406 120.076 118.700 -0.050 0.000 2.444 37 N HA 0.299 5.039 4.740 0.000 0.000 0.255 37 N C 1.069 176.533 175.510 -0.078 0.000 1.255 37 N CA -0.179 52.862 53.050 -0.016 0.000 0.933 37 N CB 0.612 39.103 38.487 0.007 0.000 1.143 37 N HN 0.527 nan 8.380 nan 0.000 0.453 38 K N 0.317 120.727 120.400 0.017 0.000 2.009 38 K HA -0.194 4.126 4.320 0.000 0.000 0.210 38 K C 1.838 178.440 176.600 0.004 0.000 1.049 38 K CA 1.285 57.587 56.287 0.025 0.000 0.929 38 K CB -0.260 32.284 32.500 0.074 0.000 0.714 38 K HN 0.630 nan 8.250 nan 0.000 0.440 39 H N 0.822 119.903 119.070 0.019 0.000 2.387 39 H HA -0.068 4.488 4.556 0.000 0.000 0.299 39 H C 1.888 177.208 175.328 -0.013 0.000 1.090 39 H CA 1.094 57.154 56.048 0.019 0.000 1.332 39 H CB -0.144 29.645 29.762 0.043 0.000 1.386 39 H HN 0.044 nan 8.280 nan 0.000 0.516 40 I N 2.130 122.244 120.570 -0.760 0.000 2.179 40 I HA -0.205 3.965 4.170 0.000 0.000 0.242 40 I C 3.075 178.949 176.117 -0.404 0.000 1.088 40 I CA 1.261 62.203 61.300 -0.595 0.000 1.357 40 I CB -1.536 36.046 38.000 -0.698 0.000 1.051 40 I HN 0.376 nan 8.210 nan 0.000 0.409 41 A N 0.798 123.407 122.820 -0.352 0.000 1.877 41 A HA -0.195 4.125 4.320 0.000 0.000 0.216 41 A C 2.612 180.165 177.584 -0.052 0.000 1.186 41 A CA 2.023 53.942 52.037 -0.198 0.000 0.620 41 A CB -0.614 18.310 19.000 -0.126 0.000 0.822 41 A HN 0.343 nan 8.150 nan 0.000 0.443 42 K N -0.107 120.279 120.400 -0.023 0.000 1.984 42 K HA -0.061 4.259 4.320 0.000 0.000 0.209 42 K C 2.587 179.224 176.600 0.062 0.000 1.046 42 K CA 1.522 57.828 56.287 0.033 0.000 0.934 42 K CB -1.106 31.426 32.500 0.052 0.000 0.717 42 K HN 0.677 nan 8.250 nan 0.000 0.438 43 S N 1.265 117.013 115.700 0.079 0.000 2.359 43 S HA -0.228 4.242 4.470 0.000 0.000 0.223 43 S C 2.003 176.692 174.600 0.150 0.000 1.039 43 S CA 1.860 60.136 58.200 0.127 0.000 1.042 43 S CB -0.731 62.564 63.200 0.159 0.000 0.915 43 S HN 0.558 nan 8.310 nan 0.000 0.439 44 N N 1.283 120.056 118.700 0.122 0.000 2.586 44 N HA -0.144 4.596 4.740 0.000 0.000 0.191 44 N C 1.110 176.716 175.510 0.160 0.000 1.085 44 N CA 0.854 54.005 53.050 0.168 0.000 0.921 44 N CB -0.136 38.479 38.487 0.213 0.000 0.954 44 N HN 0.246 nan 8.380 nan 0.000 0.448 45 D N -0.547 119.925 120.400 0.120 0.000 2.183 45 D HA -0.022 4.618 4.640 0.000 0.000 0.205 45 D C 1.858 178.206 176.300 0.079 0.000 0.962 45 D CA 0.296 54.352 54.000 0.093 0.000 0.849 45 D CB 0.163 41.002 40.800 0.065 0.000 0.978 45 D HN 0.166 nan 8.370 nan 0.000 0.488 46 I N 0.380 121.001 120.570 0.086 0.000 2.091 46 I HA -0.275 3.895 4.170 0.000 0.000 0.239 46 I C 1.924 178.008 176.117 -0.056 0.000 1.061 46 I CA 1.243 62.552 61.300 0.014 0.000 1.317 46 I CB -1.415 36.611 38.000 0.045 0.000 1.031 46 I HN -0.026 nan 8.210 nan 0.000 0.401 47 F N 1.156 121.132 119.950 0.042 0.000 2.731 47 F HA 0.122 4.649 4.527 0.000 0.000 0.304 47 F C 1.206 177.028 175.800 0.035 0.000 1.133 47 F CA -0.219 57.803 58.000 0.036 0.000 1.380 47 F CB -0.243 38.780 39.000 0.038 0.000 1.079 47 F HN -0.046 nan 8.300 nan 0.000 0.550 48 K N 2.506 123.001 120.400 0.158 0.000 2.408 48 K HA -0.228 4.093 4.320 0.000 0.000 0.253 48 K C -0.643 176.031 176.600 0.123 0.000 1.083 48 K CA 0.836 57.203 56.287 0.134 0.000 1.172 48 K CB -0.302 32.254 32.500 0.093 0.000 0.760 48 K HN 0.246 nan 8.250 nan 0.000 0.492 49 N N 3.151 121.920 118.700 0.115 0.000 2.308 49 N HA 0.275 5.015 4.740 0.000 0.000 0.283 49 N C -1.095 174.439 175.510 0.041 0.000 1.105 49 N CA -0.626 52.478 53.050 0.089 0.000 0.840 49 N CB 1.282 39.845 38.487 0.126 0.000 1.633 49 N HN 0.382 nan 8.380 nan 0.000 0.476 50 R N -0.001 120.487 120.500 -0.020 0.000 2.560 50 R HA 0.467 4.807 4.340 0.000 0.000 0.270 50 R C -0.023 176.186 176.300 -0.152 0.000 1.074 50 R CA -0.746 55.317 56.100 -0.060 0.000 1.140 50 R CB 0.803 31.054 30.300 -0.081 0.000 1.073 50 R HN 0.394 nan 8.270 nan 0.000 0.527 51 V N -1.404 118.395 119.914 -0.192 0.000 2.547 51 V HA 0.459 4.579 4.120 0.000 0.000 0.299 51 V C -0.163 175.824 176.094 -0.179 0.000 1.040 51 V CA -0.632 61.440 62.300 -0.379 0.000 0.913 51 V CB 1.848 33.295 31.823 -0.626 0.000 0.992 51 V HN 0.662 nan 8.190 nan 0.000 0.449 52 S N 3.819 119.374 115.700 -0.241 0.000 2.429 52 S HA 0.736 5.206 4.470 0.000 0.000 0.302 52 S C 0.211 174.790 174.600 -0.035 0.000 1.115 52 S CA -0.042 58.078 58.200 -0.134 0.000 1.095 52 S CB 0.649 63.703 63.200 -0.243 0.000 0.987 52 S HN 1.800 nan 8.310 nan 0.000 0.474 53 A N 4.736 127.583 122.820 0.045 0.000 2.395 53 A HA 0.427 4.747 4.320 0.000 0.000 0.286 53 A C 0.551 177.916 177.584 -0.365 0.000 1.193 53 A CA 0.262 52.273 52.037 -0.043 0.000 0.852 53 A CB -0.961 18.033 19.000 -0.010 0.000 1.118 53 A HN 1.850 nan 8.150 nan 0.000 0.524 54 H N 0.324 119.499 119.070 0.175 0.000 2.557 54 H HA -0.248 4.308 4.556 0.000 0.000 0.319 54 H C 0.124 175.586 175.328 0.222 0.000 1.102 54 H CA 1.139 57.312 56.048 0.208 0.000 1.126 54 H CB -2.614 27.215 29.762 0.112 0.000 1.498 54 H HN 0.827 nan 8.280 nan 0.000 0.411 55 H N 1.097 120.272 119.070 0.174 0.000 3.064 55 H HA 0.276 4.832 4.556 0.000 0.000 0.329 55 H C 0.176 175.672 175.328 0.280 0.000 1.020 55 H CA 1.150 57.287 56.048 0.149 0.000 1.402 55 H CB 0.676 30.456 29.762 0.030 0.000 1.379 55 H HN 0.774 nan 8.280 nan 0.000 0.594 56 S N 1.821 117.283 115.700 -0.398 0.000 2.607 56 S HA 0.153 4.623 4.470 0.000 0.000 0.273 56 S C 0.954 175.323 174.600 -0.386 0.000 1.148 56 S CA -0.314 57.735 58.200 -0.252 0.000 0.833 56 S CB 1.350 64.479 63.200 -0.118 0.000 1.130 56 S HN 0.638 nan 8.310 nan 0.000 0.470 57 S N 0.473 116.053 115.700 -0.199 0.000 2.423 57 S HA 0.037 4.507 4.470 0.000 0.000 0.231 57 S C 1.008 175.544 174.600 -0.105 0.000 1.014 57 S CA 0.511 58.638 58.200 -0.121 0.000 0.965 57 S CB -0.385 62.770 63.200 -0.075 0.000 0.785 57 S HN 0.637 nan 8.310 nan 0.000 0.495 58 K N 0.533 120.864 120.400 -0.114 0.000 2.491 58 K HA 0.304 4.624 4.320 0.000 0.000 0.211 58 K C 0.997 177.556 176.600 -0.068 0.000 1.210 58 K CA 0.482 56.722 56.287 -0.078 0.000 1.003 58 K CB 0.382 32.840 32.500 -0.070 0.000 1.009 58 K HN 0.377 nan 8.250 nan 0.000 0.577 59 G N 1.823 110.578 108.800 -0.075 0.000 2.594 59 G HA2 0.020 3.980 3.960 0.000 0.000 0.243 59 G HA3 0.020 3.980 3.960 0.000 0.000 0.243 59 G C -0.324 174.572 174.900 -0.007 0.000 1.229 59 G CA -0.242 44.839 45.100 -0.032 0.000 0.843 59 G HN 0.015 nan 8.290 nan 0.000 0.578 60 K N 0.780 121.192 120.400 0.020 0.000 2.412 60 K HA 0.208 4.528 4.320 0.000 0.000 0.281 60 K C 0.971 177.618 176.600 0.079 0.000 1.027 60 K CA -0.070 56.238 56.287 0.035 0.000 0.989 60 K CB 0.134 32.653 32.500 0.032 0.000 0.935 60 K HN 0.498 nan 8.250 nan 0.000 0.475 61 G N 2.592 111.415 108.800 0.038 0.000 2.225 61 G HA2 0.284 4.244 3.960 0.000 0.000 0.245 61 G HA3 0.284 4.244 3.960 0.000 0.000 0.245 61 G C 0.806 175.728 174.900 0.036 0.000 1.249 61 G CA 0.215 45.321 45.100 0.010 0.000 0.919 61 G HN 1.008 nan 8.290 nan 0.000 0.486 62 G N 2.042 110.833 108.800 -0.015 0.000 3.274 62 G HA2 0.291 4.251 3.960 0.000 0.000 0.313 62 G HA3 0.291 4.251 3.960 0.000 0.000 0.313 62 G C 1.295 176.179 174.900 -0.027 0.000 1.295 62 G CA 1.182 46.099 45.100 -0.304 0.000 1.004 62 G HN 3.011 nan 8.290 nan 0.000 0.614 63 G N -0.878 107.870 108.800 -0.086 0.000 2.690 63 G HA2 0.303 4.263 3.960 0.000 0.000 0.686 63 G HA3 0.303 4.263 3.960 0.000 0.000 0.686 63 G C -0.854 173.823 174.900 -0.372 0.000 1.277 63 G CA 0.431 45.381 45.100 -0.250 0.000 0.799 63 G HN 1.626 nan 8.290 nan 0.000 0.613 64 N N 0.123 118.486 118.700 -0.562 0.000 2.399 64 N HA 0.581 5.321 4.740 0.000 0.000 0.280 64 N C -1.263 173.955 175.510 -0.487 0.000 1.008 64 N CA -0.358 52.468 53.050 -0.374 0.000 0.894 64 N CB 1.629 39.975 38.487 -0.234 0.000 1.273 64 N HN 0.478 nan 8.380 nan 0.000 0.486 65 Y N -0.043 120.235 120.300 -0.036 0.000 2.393 65 Y HA 0.265 4.815 4.550 0.000 0.000 0.341 65 Y C 0.380 176.256 175.900 -0.040 0.000 0.988 65 Y CA -0.896 57.195 58.100 -0.015 0.000 1.078 65 Y CB 1.469 39.928 38.460 -0.002 0.000 1.203 65 Y HN 0.303 nan 8.280 nan 0.000 0.453 66 D N 2.046 122.536 120.400 0.150 0.000 2.350 66 D HA 0.159 4.799 4.640 0.000 0.000 0.249 66 D C -0.394 175.990 176.300 0.141 0.000 1.119 66 D CA -0.038 54.048 54.000 0.143 0.000 0.886 66 D CB 1.942 42.850 40.800 0.181 0.000 1.195 66 D HN 0.181 nan 8.370 nan 0.000 0.437 67 V N 3.219 123.185 119.914 0.087 0.000 2.508 67 V HA -0.015 4.105 4.120 0.000 0.000 0.281 67 V C 1.643 177.721 176.094 -0.026 0.000 1.041 67 V CA 0.128 62.440 62.300 0.020 0.000 1.016 67 V CB 1.358 33.220 31.823 0.065 0.000 0.984 67 V HN 0.547 nan 8.190 nan 0.000 0.478 68 K N 3.051 123.306 120.400 -0.242 0.000 2.029 68 K HA 0.033 4.353 4.320 0.000 0.000 0.205 68 K C 0.245 176.791 176.600 -0.089 0.000 1.042 68 K CA 1.453 57.501 56.287 -0.399 0.000 0.949 68 K CB 0.343 32.454 32.500 -0.647 0.000 0.740 68 K HN 1.016 nan 8.250 nan 0.000 0.442 69 D N -1.050 119.338 120.400 -0.021 0.000 2.713 69 D HA 0.240 4.881 4.640 0.000 0.000 0.306 69 D C -0.779 175.539 176.300 0.030 0.000 1.299 69 D CA -0.814 53.209 54.000 0.037 0.000 0.823 69 D CB 0.846 41.684 40.800 0.065 0.000 1.353 69 D HN 0.195 nan 8.370 nan 0.000 0.447 70 I N -2.568 118.019 120.570 0.028 0.000 2.785 70 I HA 0.846 5.016 4.170 0.000 0.000 0.302 70 I C -1.410 174.720 176.117 0.021 0.000 1.069 70 I CA -1.324 59.969 61.300 -0.011 0.000 1.045 70 I CB 2.429 40.432 38.000 0.005 0.000 1.236 70 I HN 0.255 nan 8.210 nan 0.000 0.429 71 V N 3.652 123.572 119.914 0.010 0.000 2.409 71 V HA 0.363 4.483 4.120 0.000 0.000 0.290 71 V C -0.279 175.937 176.094 0.204 0.000 1.017 71 V CA -0.488 61.875 62.300 0.105 0.000 0.841 71 V CB 1.196 33.080 31.823 0.101 0.000 1.003 71 V HN 0.780 nan 8.190 nan 0.000 0.426 72 E N 2.967 123.263 120.200 0.160 0.000 2.313 72 E HA 0.258 4.608 4.350 0.000 0.000 0.276 72 E C -0.833 175.843 176.600 0.127 0.000 1.031 72 E CA -0.651 55.835 56.400 0.143 0.000 0.857 72 E CB 1.312 31.051 29.700 0.064 0.000 1.040 72 E HN 0.630 nan 8.360 nan 0.000 0.408 73 Y N 4.707 124.930 120.300 -0.129 0.000 2.717 73 Y HA -0.003 4.547 4.550 0.000 0.000 0.330 73 Y C -1.779 173.938 175.900 -0.305 0.000 1.217 73 Y CA -1.682 56.067 58.100 -0.584 0.000 1.506 73 Y CB 0.585 38.651 38.460 -0.657 0.000 1.268 73 Y HN 0.454 nan 8.280 nan 0.000 0.561 74 P HA -0.033 nan 4.420 nan 0.000 0.218 74 P C 0.469 177.481 177.300 -0.481 0.000 1.149 74 P CA 1.480 64.248 63.100 -0.553 0.000 0.817 74 P CB 0.093 31.487 31.700 -0.511 0.000 0.785 75 G N -0.848 107.509 108.800 -0.739 0.000 2.553 75 G HA2 0.326 4.286 3.960 0.000 0.000 0.278 75 G HA3 0.326 4.286 3.960 0.000 0.000 0.278 75 G C 1.382 176.295 174.900 0.023 0.000 1.349 75 G CA 0.344 45.322 45.100 -0.204 0.000 1.037 75 G HN 0.159 nan 8.290 nan 0.000 0.508 76 K N -0.894 119.543 120.400 0.062 0.000 2.288 76 K HA 0.105 4.425 4.320 0.000 0.000 0.201 76 K C 1.103 177.726 176.600 0.039 0.000 1.048 76 K CA 1.452 57.762 56.287 0.038 0.000 0.956 76 K CB -0.490 32.021 32.500 0.019 0.000 0.746 76 K HN 0.617 nan 8.250 nan 0.000 0.461 77 E N 1.494 121.748 120.200 0.090 0.000 2.452 77 E HA 0.068 4.418 4.350 0.000 0.000 0.261 77 E C -0.359 176.221 176.600 -0.034 0.000 0.987 77 E CA 0.038 56.423 56.400 -0.024 0.000 0.926 77 E CB 0.862 30.499 29.700 -0.105 0.000 0.934 77 E HN 0.327 nan 8.360 nan 0.000 0.452 78 D N 2.930 123.241 120.400 -0.148 0.000 2.688 78 D HA 0.140 4.780 4.640 0.000 0.000 0.228 78 D C -1.425 174.892 176.300 0.029 0.000 1.116 78 D CA -0.212 53.754 54.000 -0.057 0.000 1.023 78 D CB -0.410 40.326 40.800 -0.107 0.000 1.100 78 D HN 0.107 nan 8.370 nan 0.000 0.487 79 L N 1.508 122.763 121.223 0.053 0.000 2.436 79 L HA 0.778 5.118 4.340 0.000 0.000 0.268 79 L C -1.601 175.352 176.870 0.137 0.000 0.974 79 L CA -0.603 54.293 54.840 0.094 0.000 0.826 79 L CB 1.882 43.947 42.059 0.010 0.000 1.291 79 L HN 0.107 nan 8.230 nan 0.000 0.406 80 A N 4.850 127.757 122.820 0.144 0.000 2.539 80 A HA 0.840 5.160 4.320 0.000 0.000 0.296 80 A C -1.562 176.091 177.584 0.116 0.000 1.073 80 A CA -0.560 51.568 52.037 0.151 0.000 0.700 80 A CB 1.324 20.356 19.000 0.054 0.000 1.296 80 A HN 0.484 nan 8.150 nan 0.000 0.405 81 I N 1.612 122.226 120.570 0.074 0.000 2.392 81 I HA 0.465 4.635 4.170 0.000 0.000 0.295 81 I C -0.338 175.653 176.117 -0.210 0.000 0.985 81 I CA -0.733 60.496 61.300 -0.117 0.000 1.221 81 I CB 1.162 38.995 38.000 -0.279 0.000 1.366 81 I HN 0.279 nan 8.210 nan 0.000 0.467 82 V N 6.145 125.934 119.914 -0.209 0.000 2.444 82 V HA 0.353 4.473 4.120 0.000 0.000 0.294 82 V C -0.210 175.709 176.094 -0.292 0.000 1.022 82 V CA -0.747 61.454 62.300 -0.166 0.000 0.850 82 V CB 1.628 33.506 31.823 0.092 0.000 0.992 82 V HN 0.575 nan 8.190 nan 0.000 0.426 83 H N 3.394 122.410 119.070 -0.090 0.000 2.473 83 H HA 0.599 5.155 4.556 0.000 0.000 0.327 83 H C -0.124 175.050 175.328 -0.258 0.000 1.105 83 H CA -0.337 55.601 56.048 -0.184 0.000 1.280 83 H CB 2.082 31.738 29.762 -0.177 0.000 1.450 83 H HN 0.565 nan 8.280 nan 0.000 0.492 84 V N 0.323 120.080 119.914 -0.261 0.000 2.850 84 V HA 0.287 4.407 4.120 0.000 0.000 0.315 84 V C 0.473 176.383 176.094 -0.307 0.000 1.064 84 V CA -1.065 61.035 62.300 -0.333 0.000 0.979 84 V CB 1.764 33.244 31.823 -0.570 0.000 1.039 84 V HN 0.672 nan 8.190 nan 0.000 0.452 85 H N 1.790 120.821 119.070 -0.065 0.000 2.929 85 H HA 0.124 4.680 4.556 0.000 0.000 0.317 85 H C 0.970 176.310 175.328 0.020 0.000 1.031 85 H CA 1.012 57.053 56.048 -0.012 0.000 1.466 85 H CB 1.367 31.145 29.762 0.027 0.000 1.482 85 H HN 1.006 nan 8.280 nan 0.000 0.561 86 E N 2.458 122.736 120.200 0.131 0.000 2.153 86 E HA -0.091 4.259 4.350 0.000 0.000 0.194 86 E C -0.248 176.519 176.600 0.277 0.000 0.988 86 E CA 0.824 57.304 56.400 0.133 0.000 0.811 86 E CB 0.404 30.173 29.700 0.114 0.000 0.746 86 E HN 0.448 nan 8.360 nan 0.000 0.466 87 T N 1.047 115.756 114.554 0.259 0.000 2.771 87 T HA 0.234 4.584 4.350 0.000 0.000 0.281 87 T C -0.270 174.557 174.700 0.212 0.000 0.982 87 T CA -0.465 61.779 62.100 0.240 0.000 0.978 87 T CB 1.559 70.503 68.868 0.127 0.000 0.930 87 T HN 0.184 nan 8.240 nan 0.000 0.447 88 S N 1.803 117.592 115.700 0.149 0.000 2.645 88 S HA 0.169 4.639 4.470 0.000 0.000 0.266 88 S C 1.739 176.300 174.600 -0.065 0.000 1.258 88 S CA -0.175 57.967 58.200 -0.097 0.000 0.990 88 S CB 0.587 63.493 63.200 -0.489 0.000 0.967 88 S HN 0.788 nan 8.310 nan 0.000 0.556 89 T N -1.565 112.934 114.554 -0.092 0.000 3.051 89 T HA 0.016 4.366 4.350 0.000 0.000 0.269 89 T C 0.736 175.400 174.700 -0.060 0.000 1.127 89 T CA 0.791 62.853 62.100 -0.064 0.000 1.107 89 T CB -0.390 68.440 68.868 -0.064 0.000 0.898 89 T HN 0.660 nan 8.240 nan 0.000 0.517 90 E N 0.826 120.977 120.200 -0.081 0.000 2.476 90 E HA 0.292 4.642 4.350 0.000 0.000 0.196 90 E C 1.505 178.084 176.600 -0.034 0.000 1.029 90 E CA 0.370 56.734 56.400 -0.060 0.000 0.896 90 E CB 0.103 29.758 29.700 -0.075 0.000 1.012 90 E HN 0.683 nan 8.360 nan 0.000 0.475 91 G N 1.453 110.242 108.800 -0.018 0.000 2.143 91 G HA2 -0.286 3.674 3.960 0.000 0.000 0.249 91 G HA3 -0.286 3.674 3.960 0.000 0.000 0.249 91 G C 0.202 175.129 174.900 0.044 0.000 0.981 91 G CA 0.162 45.271 45.100 0.016 0.000 0.665 91 G HN 0.234 nan 8.290 nan 0.000 0.528 92 L N 0.563 121.814 121.223 0.047 0.000 2.350 92 L HA 0.418 4.758 4.340 0.000 0.000 0.275 92 L C 0.625 177.656 176.870 0.268 0.000 1.099 92 L CA -0.915 53.996 54.840 0.118 0.000 0.808 92 L CB 1.149 43.260 42.059 0.087 0.000 1.149 92 L HN 0.206 nan 8.230 nan 0.000 0.442 93 N N 1.553 120.401 118.700 0.246 0.000 2.422 93 N HA 0.038 4.778 4.740 0.000 0.000 0.266 93 N C 0.621 176.276 175.510 0.242 0.000 1.007 93 N CA -0.269 52.934 53.050 0.255 0.000 0.941 93 N CB 1.109 39.681 38.487 0.142 0.000 1.115 93 N HN 0.542 nan 8.380 nan 0.000 0.492 94 F N 5.363 125.291 119.950 -0.037 0.000 2.091 94 F HA -0.199 4.329 4.527 0.000 0.000 0.299 94 F C 1.377 177.084 175.800 -0.155 0.000 1.103 94 F CA 1.882 59.593 58.000 -0.482 0.000 1.228 94 F CB -0.063 38.514 39.000 -0.704 0.000 0.984 94 F HN 0.626 nan 8.300 nan 0.000 0.477 95 N N -0.242 118.481 118.700 0.038 0.000 2.396 95 N HA -0.094 4.646 4.740 0.000 0.000 0.180 95 N C 1.278 176.725 175.510 -0.105 0.000 1.028 95 N CA 0.862 53.911 53.050 -0.001 0.000 0.893 95 N CB -0.143 38.455 38.487 0.185 0.000 0.967 95 N HN 0.301 nan 8.380 nan 0.000 0.440 96 K N 0.114 120.484 120.400 -0.049 0.000 2.486 96 K HA 0.075 4.395 4.320 0.000 0.000 0.194 96 K C 0.301 176.866 176.600 -0.059 0.000 1.033 96 K CA 0.631 56.889 56.287 -0.048 0.000 1.004 96 K CB 0.135 32.639 32.500 0.007 0.000 0.798 96 K HN 0.237 nan 8.250 nan 0.000 0.495 97 N N -0.010 118.633 118.700 -0.095 0.000 2.177 97 N HA 0.008 4.748 4.740 0.000 0.000 0.218 97 N C -0.738 174.735 175.510 -0.062 0.000 1.182 97 N CA -0.229 52.807 53.050 -0.022 0.000 0.882 97 N CB 1.328 39.862 38.487 0.079 0.000 1.052 97 N HN -0.048 nan 8.380 nan 0.000 0.519 98 V N -2.592 117.167 119.914 -0.259 0.000 3.167 98 V HA 0.819 4.939 4.120 0.000 0.000 0.310 98 V C -0.293 175.627 176.094 -0.290 0.000 1.207 98 V CA -0.984 61.160 62.300 -0.260 0.000 1.059 98 V CB 1.650 33.173 31.823 -0.499 0.000 1.079 98 V HN 0.013 nan 8.190 nan 0.000 0.446 99 S N 0.117 115.680 115.700 -0.228 0.000 2.648 99 S HA 0.800 5.270 4.470 0.000 0.000 0.305 99 S C -1.391 173.149 174.600 -0.100 0.000 1.094 99 S CA -0.619 57.410 58.200 -0.286 0.000 0.983 99 S CB 1.548 64.621 63.200 -0.211 0.000 1.101 99 S HN 0.774 nan 8.310 nan 0.000 0.514 100 Y N 0.880 121.134 120.300 -0.077 0.000 2.367 100 Y HA 0.436 4.986 4.550 0.000 0.000 0.342 100 Y C 0.907 176.759 175.900 -0.080 0.000 0.979 100 Y CA -1.256 56.809 58.100 -0.058 0.000 1.161 100 Y CB 0.356 38.801 38.460 -0.026 0.000 1.155 100 Y HN 0.621 nan 8.280 nan 0.000 0.503 101 T N 5.091 119.673 114.554 0.046 0.000 2.884 101 T HA 0.211 4.561 4.350 0.000 0.000 0.298 101 T C 0.271 174.899 174.700 -0.120 0.000 0.998 101 T CA -0.829 61.235 62.100 -0.059 0.000 1.124 101 T CB 0.204 69.016 68.868 -0.095 0.000 0.931 101 T HN 0.507 nan 8.240 nan 0.000 0.531 102 K N 2.325 122.679 120.400 -0.075 0.000 2.154 102 K HA 0.344 4.664 4.320 0.000 0.000 0.264 102 K C -0.792 175.754 176.600 -0.091 0.000 1.008 102 K CA -0.559 55.710 56.287 -0.030 0.000 0.937 102 K CB 0.541 33.065 32.500 0.040 0.000 1.002 102 K HN 0.307 nan 8.250 nan 0.000 0.469 103 F N 0.626 120.603 119.950 0.046 0.000 2.429 103 F HA 0.164 4.691 4.527 0.000 0.000 0.348 103 F C 1.525 177.341 175.800 0.028 0.000 1.109 103 F CA -0.010 58.021 58.000 0.051 0.000 1.232 103 F CB 1.226 40.252 39.000 0.044 0.000 1.157 103 F HN 0.815 nan 8.300 nan 0.000 0.564 104 A N 1.270 124.204 122.820 0.191 0.000 2.014 104 A HA -0.033 4.287 4.320 0.000 0.000 0.218 104 A C 0.507 178.152 177.584 0.101 0.000 1.163 104 A CA 0.713 52.810 52.037 0.101 0.000 0.652 104 A CB -0.572 18.455 19.000 0.045 0.000 0.808 104 A HN 0.820 nan 8.150 nan 0.000 0.449 105 D N -1.150 119.327 120.400 0.128 0.000 2.746 105 D HA -0.027 4.613 4.640 0.000 0.000 0.241 105 D C 0.675 177.003 176.300 0.047 0.000 1.140 105 D CA 1.920 55.957 54.000 0.062 0.000 0.707 105 D CB -1.711 39.121 40.800 0.053 0.000 1.034 105 D HN 1.622 nan 8.370 nan 0.000 0.423 106 G N -1.288 107.509 108.800 -0.005 0.000 2.757 106 G HA2 0.403 4.363 3.960 0.000 0.000 0.638 106 G HA3 0.403 4.363 3.960 0.000 0.000 0.638 106 G C -0.379 174.622 174.900 0.168 0.000 1.344 106 G CA 0.039 45.193 45.100 0.090 0.000 0.855 106 G HN 1.382 nan 8.290 nan 0.000 0.537 107 A N -0.518 122.488 122.820 0.310 0.000 2.557 107 A HA 0.902 5.222 4.320 0.000 0.000 0.292 107 A C -0.610 177.054 177.584 0.133 0.000 1.139 107 A CA -0.083 52.069 52.037 0.191 0.000 0.665 107 A CB 1.272 20.390 19.000 0.197 0.000 1.285 107 A HN 1.063 nan 8.150 nan 0.000 0.433 108 K N 0.162 120.603 120.400 0.069 0.000 2.328 108 K HA 0.613 4.933 4.320 0.000 0.000 0.246 108 K C -0.839 175.770 176.600 0.015 0.000 0.955 108 K CA -0.882 55.422 56.287 0.027 0.000 0.817 108 K CB 2.287 34.801 32.500 0.024 0.000 1.208 108 K HN 0.431 nan 8.250 nan 0.000 0.432 109 V N 3.967 123.877 119.914 -0.007 0.000 2.814 109 V HA -0.119 4.001 4.120 0.000 0.000 0.307 109 V C 0.748 176.856 176.094 0.024 0.000 1.089 109 V CA 0.754 63.060 62.300 0.011 0.000 1.212 109 V CB 0.133 31.959 31.823 0.006 0.000 0.912 109 V HN 0.821 nan 8.190 nan 0.000 0.497 110 K N 0.735 121.157 120.400 0.035 0.000 3.583 110 K HA -0.138 4.182 4.320 0.000 0.000 0.287 110 K C 0.101 176.717 176.600 0.026 0.000 1.269 110 K CA 0.907 57.214 56.287 0.032 0.000 0.998 110 K CB -1.453 31.063 32.500 0.026 0.000 1.284 110 K HN 0.845 nan 8.250 nan 0.000 0.472 111 D N 1.378 121.794 120.400 0.026 0.000 2.443 111 D HA 0.058 4.698 4.640 0.000 0.000 0.239 111 D C 0.606 176.913 176.300 0.012 0.000 1.136 111 D CA 0.103 54.113 54.000 0.017 0.000 0.879 111 D CB 0.470 41.282 40.800 0.020 0.000 1.195 111 D HN 0.065 nan 8.370 nan 0.000 0.443 112 R N 1.610 122.110 120.500 0.000 0.000 2.308 112 R HA 0.442 4.782 4.340 0.000 0.000 0.305 112 R C -0.468 175.817 176.300 -0.025 0.000 1.053 112 R CA -0.466 55.632 56.100 -0.005 0.000 0.957 112 R CB 0.218 30.514 30.300 -0.007 0.000 1.022 112 R HN 0.435 nan 8.270 nan 0.000 0.461 113 I N -0.497 120.053 120.570 -0.034 0.000 3.108 113 I HA 0.580 4.750 4.170 0.000 0.000 0.312 113 I C -0.888 175.193 176.117 -0.061 0.000 1.095 113 I CA -0.681 60.575 61.300 -0.074 0.000 1.000 113 I CB 2.564 40.477 38.000 -0.145 0.000 1.229 113 I HN 0.326 nan 8.210 nan 0.000 0.454 114 S N 1.422 117.079 115.700 -0.072 0.000 2.500 114 S HA 0.773 5.243 4.470 0.000 0.000 0.301 114 S C -0.781 173.771 174.600 -0.080 0.000 1.092 114 S CA -0.623 57.559 58.200 -0.030 0.000 1.030 114 S CB 1.836 65.055 63.200 0.031 0.000 1.031 114 S HN 0.501 nan 8.310 nan 0.000 0.483 115 V N 4.431 124.315 119.914 -0.051 0.000 2.398 115 V HA 0.539 4.660 4.120 0.000 0.000 0.286 115 V C -0.490 175.626 176.094 0.037 0.000 1.026 115 V CA -0.489 61.782 62.300 -0.048 0.000 0.868 115 V CB 0.992 32.801 31.823 -0.024 0.000 0.982 115 V HN 0.759 nan 8.190 nan 0.000 0.443 116 I N 4.009 124.605 120.570 0.043 0.000 2.436 116 I HA 0.889 5.059 4.170 0.000 0.000 0.289 116 I C 0.613 176.755 176.117 0.042 0.000 1.010 116 I CA -0.030 61.311 61.300 0.068 0.000 1.098 116 I CB 1.895 39.960 38.000 0.108 0.000 1.266 116 I HN 0.832 nan 8.210 nan 0.000 0.434 117 G N 4.046 112.829 108.800 -0.030 0.000 2.393 117 G HA2 0.290 4.250 3.960 0.000 0.000 0.264 117 G HA3 0.290 4.250 3.960 0.000 0.000 0.264 117 G C -1.928 172.830 174.900 -0.238 0.000 1.221 117 G CA -0.385 44.671 45.100 -0.074 0.000 0.912 117 G HN 0.305 nan 8.290 nan 0.000 0.483 118 Y N 2.102 122.556 120.300 0.257 0.000 2.495 118 Y HA 0.397 4.947 4.550 0.000 0.000 0.362 118 Y C -2.128 173.900 175.900 0.214 0.000 0.956 118 Y CA -1.807 56.467 58.100 0.290 0.000 1.127 118 Y CB 1.450 40.108 38.460 0.329 0.000 1.173 118 Y HN 0.176 nan 8.280 nan 0.000 0.639 119 P HA -0.022 nan 4.420 nan 0.000 0.267 119 P C -0.110 177.235 177.300 0.075 0.000 1.205 119 P CA 0.124 63.282 63.100 0.096 0.000 0.765 119 P CB 0.975 32.654 31.700 -0.036 0.000 0.828 120 K N 1.883 122.306 120.400 0.038 0.000 3.069 120 K HA -0.174 4.146 4.320 0.000 0.000 0.267 120 K C 1.440 178.011 176.600 -0.049 0.000 1.082 120 K CA 1.066 57.352 56.287 -0.003 0.000 0.782 120 K CB -2.703 29.784 32.500 -0.021 0.000 1.230 120 K HN 0.801 nan 8.250 nan 0.000 0.488 121 G N 1.020 109.782 108.800 -0.063 0.000 2.469 121 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 121 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 121 G C 1.570 175.882 174.900 -0.979 0.000 1.150 121 G CA 1.286 46.149 45.100 -0.395 0.000 0.763 121 G HN 0.547 nan 8.290 nan 0.000 0.561 122 A N -0.444 121.990 122.820 -0.644 0.000 2.070 122 A HA -0.017 4.304 4.320 0.000 0.000 0.220 122 A C 2.224 179.668 177.584 -0.232 0.000 1.159 122 A CA 2.129 53.916 52.037 -0.417 0.000 0.656 122 A CB -0.186 18.751 19.000 -0.105 0.000 0.800 122 A HN 0.416 nan 8.150 nan 0.000 0.453 123 Q N -0.834 118.860 119.800 -0.176 0.000 2.384 123 Q HA 0.022 4.362 4.340 0.000 0.000 0.207 123 Q C 1.495 177.469 176.000 -0.043 0.000 0.904 123 Q CA 1.486 57.243 55.803 -0.076 0.000 0.933 123 Q CB 0.065 28.780 28.738 -0.040 0.000 1.077 123 Q HN 0.647 nan 8.270 nan 0.000 0.522 124 T N -3.653 110.863 114.554 -0.064 0.000 3.084 124 T HA 0.287 4.638 4.350 0.000 0.000 0.270 124 T C -0.005 174.728 174.700 0.055 0.000 1.008 124 T CA -0.299 61.827 62.100 0.044 0.000 0.900 124 T CB 0.027 68.999 68.868 0.173 0.000 1.084 124 T HN 0.204 nan 8.240 nan 0.000 0.538 125 K N 1.136 121.529 120.400 -0.012 0.000 3.096 125 K HA -0.212 4.108 4.320 0.000 0.000 0.266 125 K C -0.972 175.788 176.600 0.266 0.000 1.043 125 K CA 0.482 56.836 56.287 0.112 0.000 0.758 125 K CB -2.544 30.048 32.500 0.153 0.000 1.260 125 K HN 0.602 nan 8.250 nan 0.000 0.481 126 Y N -1.723 118.677 120.300 0.168 0.000 3.234 126 Y HA -0.304 4.246 4.550 0.000 0.000 0.207 126 Y C 0.359 176.577 175.900 0.530 0.000 1.316 126 Y CA 0.981 59.241 58.100 0.266 0.000 1.309 126 Y CB -1.445 36.959 38.460 -0.092 0.000 1.408 126 Y HN 0.197 nan 8.280 nan 0.000 0.544 127 K N 0.731 121.374 120.400 0.406 0.000 2.350 127 K HA 0.305 4.625 4.320 0.000 0.000 0.279 127 K C 0.579 177.192 176.600 0.023 0.000 1.027 127 K CA -0.401 55.964 56.287 0.129 0.000 0.969 127 K CB 0.684 33.109 32.500 -0.126 0.000 0.954 127 K HN 0.330 nan 8.250 nan 0.000 0.474 128 M N 3.846 123.308 119.600 -0.230 0.000 2.216 128 M HA 0.280 4.760 4.480 0.000 0.000 0.356 128 M C -1.391 174.545 176.300 -0.607 0.000 1.205 128 M CA -0.061 54.936 55.300 -0.505 0.000 1.122 128 M CB 0.348 32.712 32.600 -0.393 0.000 1.571 128 M HN 0.411 nan 8.290 nan 0.000 0.464 129 F N 2.285 122.118 119.950 -0.195 0.000 2.563 129 F HA 0.420 4.947 4.527 0.000 0.000 0.316 129 F C -0.221 175.543 175.800 -0.061 0.000 1.076 129 F CA -0.712 57.233 58.000 -0.093 0.000 0.921 129 F CB 1.778 40.762 39.000 -0.027 0.000 1.209 129 F HN 0.500 nan 8.300 nan 0.000 0.462 130 E N 1.350 121.648 120.200 0.164 0.000 2.171 130 E HA 0.510 4.860 4.350 0.000 0.000 0.271 130 E C -1.409 175.281 176.600 0.151 0.000 0.916 130 E CA -0.420 56.068 56.400 0.147 0.000 0.774 130 E CB 1.643 31.435 29.700 0.154 0.000 1.128 130 E HN 0.509 nan 8.360 nan 0.000 0.403 131 S N 3.043 118.819 115.700 0.126 0.000 2.561 131 S HA 0.437 4.907 4.470 0.000 0.000 0.303 131 S C -0.722 173.930 174.600 0.087 0.000 1.110 131 S CA -0.587 57.684 58.200 0.120 0.000 1.034 131 S CB 1.209 64.494 63.200 0.142 0.000 1.010 131 S HN 0.578 nan 8.310 nan 0.000 0.482 132 T N 1.784 116.385 114.554 0.078 0.000 2.925 132 T HA 0.920 5.270 4.350 0.000 0.000 0.285 132 T C 0.480 175.218 174.700 0.062 0.000 1.021 132 T CA -0.171 61.962 62.100 0.053 0.000 1.042 132 T CB 1.375 70.269 68.868 0.044 0.000 1.037 132 T HN 1.037 nan 8.240 nan 0.000 0.481 133 G N 0.542 109.371 108.800 0.049 0.000 2.435 133 G HA2 0.575 4.535 3.960 0.000 0.000 0.296 133 G HA3 0.575 4.535 3.960 0.000 0.000 0.296 133 G C -1.346 173.588 174.900 0.057 0.000 1.240 133 G CA -0.738 44.404 45.100 0.070 0.000 0.872 133 G HN 0.879 nan 8.290 nan 0.000 0.480 134 T N 0.617 115.222 114.554 0.085 0.000 2.893 134 T HA 0.540 4.890 4.350 0.000 0.000 0.293 134 T C -0.080 174.693 174.700 0.122 0.000 1.027 134 T CA -0.309 61.835 62.100 0.074 0.000 0.988 134 T CB 1.588 70.492 68.868 0.059 0.000 1.043 134 T HN 0.491 nan 8.240 nan 0.000 0.461 135 I N 3.130 123.761 120.570 0.101 0.000 2.517 135 I HA 0.114 4.284 4.170 0.000 0.000 0.285 135 I C 0.821 177.005 176.117 0.111 0.000 1.106 135 I CA 0.060 61.440 61.300 0.132 0.000 1.402 135 I CB 0.449 38.502 38.000 0.088 0.000 1.399 135 I HN 0.751 nan 8.210 nan 0.000 0.535 136 N N 3.433 122.214 118.700 0.136 0.000 2.368 136 N HA 0.068 4.808 4.740 0.000 0.000 0.178 136 N C 0.019 175.648 175.510 0.199 0.000 1.076 136 N CA 0.125 53.255 53.050 0.132 0.000 0.889 136 N CB 0.394 38.949 38.487 0.113 0.000 1.040 136 N HN 0.537 nan 8.380 nan 0.000 0.463 137 H N -0.162 118.952 119.070 0.074 0.000 3.085 137 H HA 0.419 4.976 4.556 0.000 0.000 0.356 137 H C -1.765 173.586 175.328 0.038 0.000 1.178 137 H CA -0.556 55.545 56.048 0.088 0.000 1.214 137 H CB 1.506 31.382 29.762 0.190 0.000 1.881 137 H HN -0.146 nan 8.280 nan 0.000 0.538 138 I N 2.987 123.271 120.570 -0.476 0.000 2.534 138 I HA 0.184 4.354 4.170 0.000 0.000 0.288 138 I C -0.620 175.225 176.117 -0.452 0.000 1.077 138 I CA -0.470 60.572 61.300 -0.430 0.000 1.051 138 I CB 2.083 39.747 38.000 -0.560 0.000 1.234 138 I HN 0.384 nan 8.210 nan 0.000 0.425 139 S N 4.326 119.948 115.700 -0.130 0.000 2.750 139 S HA 0.694 5.164 4.470 0.000 0.000 0.276 139 S C 0.224 174.882 174.600 0.096 0.000 1.165 139 S CA 0.335 58.534 58.200 -0.002 0.000 1.047 139 S CB 0.990 64.299 63.200 0.181 0.000 1.056 139 S HN 1.189 nan 8.310 nan 0.000 0.481 140 G N 4.090 112.922 108.800 0.054 0.000 2.629 140 G HA2 -0.370 3.590 3.960 0.000 0.000 0.313 140 G HA3 -0.370 3.590 3.960 0.000 0.000 0.313 140 G C 0.907 175.937 174.900 0.216 0.000 1.217 140 G CA 1.232 46.405 45.100 0.122 0.000 0.994 140 G HN 1.825 nan 8.290 nan 0.000 0.549 141 T N -1.782 112.914 114.554 0.236 0.000 3.188 141 T HA 0.528 4.878 4.350 0.000 0.000 0.250 141 T C 0.321 175.219 174.700 0.330 0.000 1.077 141 T CA 0.898 63.171 62.100 0.288 0.000 0.967 141 T CB -0.074 68.896 68.868 0.170 0.000 1.006 141 T HN 0.934 nan 8.240 nan 0.000 0.552 142 F N 3.075 123.121 119.950 0.159 0.000 2.443 142 F HA 0.704 5.231 4.527 0.000 0.000 0.335 142 F C -0.526 175.384 175.800 0.184 0.000 1.104 142 F CA -1.654 56.461 58.000 0.191 0.000 1.013 142 F CB 1.595 40.684 39.000 0.149 0.000 1.136 142 F HN 0.195 nan 8.300 nan 0.000 0.470 143 M N 4.113 123.415 119.600 -0.497 0.000 2.550 143 M HA 0.563 5.043 4.480 0.000 0.000 0.292 143 M C -1.961 174.042 176.300 -0.494 0.000 1.221 143 M CA -0.753 54.354 55.300 -0.322 0.000 0.873 143 M CB 2.408 35.033 32.600 0.043 0.000 1.727 143 M HN 0.659 nan 8.290 nan 0.000 0.459 144 E N 2.268 122.401 120.200 -0.112 0.000 2.238 144 E HA 0.754 5.104 4.350 0.000 0.000 0.267 144 E C -2.052 174.556 176.600 0.013 0.000 0.887 144 E CA -0.694 55.650 56.400 -0.094 0.000 0.769 144 E CB 1.980 31.788 29.700 0.180 0.000 1.187 144 E HN 0.657 nan 8.360 nan 0.000 0.416 145 F N 0.968 120.865 119.950 -0.088 0.000 2.662 145 F HA 0.421 4.948 4.527 0.000 0.000 0.312 145 F C -0.324 175.420 175.800 -0.093 0.000 1.113 145 F CA -1.080 56.882 58.000 -0.064 0.000 0.951 145 F CB 0.906 39.873 39.000 -0.054 0.000 1.344 145 F HN 0.276 nan 8.300 nan 0.000 0.462 146 D N 0.213 120.703 120.400 0.149 0.000 2.424 146 D HA 0.357 4.997 4.640 0.000 0.000 0.220 146 D C 0.263 176.632 176.300 0.116 0.000 1.150 146 D CA -0.140 53.889 54.000 0.048 0.000 0.831 146 D CB 0.132 40.951 40.800 0.031 0.000 0.981 146 D HN 0.807 nan 8.370 nan 0.000 0.500 147 A N 0.607 123.570 122.820 0.239 0.000 2.488 147 A HA 0.249 4.569 4.320 0.000 0.000 0.249 147 A C -0.356 177.332 177.584 0.173 0.000 1.083 147 A CA -0.470 51.689 52.037 0.203 0.000 0.768 147 A CB -0.244 18.872 19.000 0.194 0.000 1.017 147 A HN 0.380 nan 8.150 nan 0.000 0.496 148 Y N 2.114 122.431 120.300 0.028 0.000 2.620 148 Y HA 0.314 4.864 4.550 0.000 0.000 0.330 148 Y C 0.407 176.306 175.900 -0.002 0.000 1.186 148 Y CA 0.959 59.052 58.100 -0.012 0.000 1.467 148 Y CB 0.153 38.595 38.460 -0.031 0.000 1.262 148 Y HN 0.948 nan 8.280 nan 0.000 0.550 149 A N 6.055 128.511 122.820 -0.606 0.000 2.587 149 A HA 0.728 5.048 4.320 0.000 0.000 0.293 149 A C -1.444 175.810 177.584 -0.550 0.000 1.087 149 A CA -0.914 50.878 52.037 -0.407 0.000 0.692 149 A CB 1.764 20.672 19.000 -0.153 0.000 1.291 149 A HN 0.754 nan 8.150 nan 0.000 0.407 150 Q N 0.030 119.644 119.800 -0.308 0.000 2.553 150 Q HA 0.470 4.810 4.340 0.000 0.000 0.293 150 Q C -2.758 173.190 176.000 -0.086 0.000 1.038 150 Q CA -2.202 53.465 55.803 -0.226 0.000 0.777 150 Q CB 1.963 30.587 28.738 -0.189 0.000 1.487 150 Q HN 0.452 nan 8.270 nan 0.000 0.426 151 P HA -0.119 nan 4.420 nan 0.000 0.261 151 P C 0.471 177.804 177.300 0.054 0.000 1.165 151 P CA 1.887 64.995 63.100 0.014 0.000 0.759 151 P CB 0.152 31.857 31.700 0.009 0.000 0.772 152 G N 3.148 112.015 108.800 0.112 0.000 2.284 152 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 152 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 152 G C 1.051 176.075 174.900 0.206 0.000 1.009 152 G CA 0.158 45.363 45.100 0.175 0.000 0.625 152 G HN 0.531 nan 8.290 nan 0.000 0.501 153 N N 0.794 119.578 118.700 0.140 0.000 2.467 153 N HA 0.271 5.011 4.740 0.000 0.000 0.184 153 N C 0.719 176.320 175.510 0.152 0.000 1.106 153 N CA 0.476 53.610 53.050 0.140 0.000 0.892 153 N CB 0.182 38.714 38.487 0.075 0.000 0.969 153 N HN 0.327 nan 8.380 nan 0.000 0.454 154 S N -0.092 115.703 115.700 0.159 0.000 2.575 154 S HA 0.209 4.679 4.470 0.000 0.000 0.295 154 S C 1.341 176.024 174.600 0.138 0.000 1.267 154 S CA 0.719 59.024 58.200 0.175 0.000 1.074 154 S CB 0.486 63.830 63.200 0.241 0.000 0.829 154 S HN 0.589 nan 8.310 nan 0.000 0.497 155 G N 2.962 111.848 108.800 0.144 0.000 2.176 155 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 155 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 155 G C 0.185 175.179 174.900 0.157 0.000 0.979 155 G CA 0.059 45.233 45.100 0.123 0.000 0.641 155 G HN 0.714 nan 8.290 nan 0.000 0.530 156 S N 3.134 118.928 115.700 0.157 0.000 2.549 156 S HA 0.462 4.933 4.470 0.000 0.000 0.283 156 S C -1.612 173.032 174.600 0.073 0.000 1.320 156 S CA -0.396 57.885 58.200 0.134 0.000 1.058 156 S CB 1.395 64.665 63.200 0.117 0.000 0.882 156 S HN 0.402 nan 8.310 nan 0.000 0.498 157 P HA 0.105 nan 4.420 nan 0.000 0.268 157 P C -0.961 176.285 177.300 -0.090 0.000 1.205 157 P CA -0.229 62.863 63.100 -0.013 0.000 0.771 157 P CB 0.409 32.113 31.700 0.006 0.000 0.858 158 V N 5.001 124.805 119.914 -0.183 0.000 2.328 158 V HA 0.277 4.397 4.120 0.000 0.000 0.278 158 V C 0.564 176.541 176.094 -0.196 0.000 1.021 158 V CA -0.452 61.682 62.300 -0.276 0.000 0.838 158 V CB 0.753 32.290 31.823 -0.476 0.000 0.999 158 V HN 0.372 nan 8.190 nan 0.000 0.447 159 L N 4.947 126.087 121.223 -0.137 0.000 2.331 159 L HA 0.574 4.914 4.340 0.000 0.000 0.275 159 L C 0.400 177.222 176.870 -0.080 0.000 1.022 159 L CA -0.739 54.052 54.840 -0.082 0.000 0.812 159 L CB 1.845 43.889 42.059 -0.024 0.000 1.257 159 L HN 0.762 nan 8.230 nan 0.000 0.435 160 N N -0.069 118.592 118.700 -0.065 0.000 2.374 160 N HA 0.014 4.755 4.740 0.000 0.000 0.284 160 N C 0.816 176.267 175.510 -0.098 0.000 1.280 160 N CA -0.135 52.877 53.050 -0.064 0.000 0.963 160 N CB 0.182 38.645 38.487 -0.039 0.000 1.141 160 N HN 0.562 nan 8.380 nan 0.000 0.565 161 S N -2.017 113.623 115.700 -0.099 0.000 2.555 161 S HA -0.003 4.467 4.470 0.000 0.000 0.230 161 S C 0.656 175.119 174.600 -0.229 0.000 0.978 161 S CA 0.492 58.605 58.200 -0.145 0.000 0.934 161 S CB -0.456 62.689 63.200 -0.091 0.000 0.766 161 S HN 0.620 nan 8.310 nan 0.000 0.533 162 K N 0.050 120.338 120.400 -0.186 0.000 2.455 162 K HA 0.207 4.527 4.320 0.000 0.000 0.206 162 K C -0.515 176.005 176.600 -0.133 0.000 1.027 162 K CA -0.313 55.865 56.287 -0.182 0.000 1.113 162 K CB 0.159 32.617 32.500 -0.071 0.000 0.850 162 K HN 0.263 nan 8.250 nan 0.000 0.503 163 H N -0.254 118.772 119.070 -0.074 0.000 2.992 163 H HA -0.149 4.407 4.556 0.000 0.000 0.266 163 H C -0.723 174.548 175.328 -0.096 0.000 1.200 163 H CA 0.814 56.798 56.048 -0.107 0.000 1.135 163 H CB -1.865 27.817 29.762 -0.133 0.000 1.282 163 H HN 0.452 nan 8.280 nan 0.000 0.351 164 E N 0.336 120.547 120.200 0.018 0.000 2.242 164 E HA 0.391 4.741 4.350 0.000 0.000 0.275 164 E C 0.247 176.826 176.600 -0.035 0.000 1.002 164 E CA -1.122 55.275 56.400 -0.005 0.000 0.841 164 E CB 1.631 31.340 29.700 0.015 0.000 1.109 164 E HN -0.016 nan 8.360 nan 0.000 0.394 165 L N 3.555 124.737 121.223 -0.068 0.000 2.315 165 L HA 0.178 4.518 4.340 0.000 0.000 0.283 165 L C 0.071 176.915 176.870 -0.042 0.000 1.089 165 L CA 0.751 55.535 54.840 -0.094 0.000 0.833 165 L CB 0.286 42.235 42.059 -0.182 0.000 1.170 165 L HN 0.688 nan 8.230 nan 0.000 0.442 166 I N 3.657 124.144 120.570 -0.139 0.000 2.867 166 I HA 0.347 4.517 4.170 0.000 0.000 0.265 166 I C 1.166 176.976 176.117 -0.512 0.000 1.162 166 I CA 0.651 61.829 61.300 -0.204 0.000 1.471 166 I CB -0.079 37.839 38.000 -0.136 0.000 1.123 166 I HN 0.775 nan 8.210 nan 0.000 0.440 167 G N 1.166 109.545 108.800 -0.703 0.000 2.325 167 G HA2 0.407 4.367 3.960 0.000 0.000 0.295 167 G HA3 0.407 4.367 3.960 0.000 0.000 0.295 167 G C -1.692 172.799 174.900 -0.681 0.000 1.274 167 G CA -0.568 43.708 45.100 -1.373 0.000 0.857 167 G HN 0.105 nan 8.290 nan 0.000 0.499 168 I N -1.726 118.589 120.570 -0.425 0.000 2.785 168 I HA 0.812 4.982 4.170 0.000 0.000 0.302 168 I C -0.393 175.803 176.117 0.131 0.000 1.069 168 I CA -1.225 60.043 61.300 -0.054 0.000 1.045 168 I CB 2.274 40.336 38.000 0.103 0.000 1.236 168 I HN 0.696 nan 8.210 nan 0.000 0.429 169 L N 4.507 125.845 121.223 0.192 0.000 2.426 169 L HA 0.197 4.537 4.340 0.000 0.000 0.271 169 L C 0.038 177.102 176.870 0.323 0.000 1.169 169 L CA 0.059 55.092 54.840 0.322 0.000 0.836 169 L CB 0.748 42.983 42.059 0.293 0.000 1.112 169 L HN 0.888 nan 8.230 nan 0.000 0.465 170 Y N 2.823 123.231 120.300 0.180 0.000 2.435 170 Y HA 0.725 5.275 4.550 0.000 0.000 0.270 170 Y C -0.109 175.895 175.900 0.174 0.000 1.093 170 Y CA 0.012 58.218 58.100 0.177 0.000 1.226 170 Y CB 0.131 38.698 38.460 0.179 0.000 1.289 170 Y HN 0.510 nan 8.280 nan 0.000 0.529 171 A N 0.762 123.312 122.820 -0.450 0.000 2.574 171 A HA 0.761 5.081 4.320 0.000 0.000 0.297 171 A C -0.301 177.105 177.584 -0.297 0.000 1.062 171 A CA -0.401 51.443 52.037 -0.323 0.000 0.686 171 A CB 0.843 19.596 19.000 -0.413 0.000 1.285 171 A HN 0.591 nan 8.150 nan 0.000 0.403 172 G N -0.032 108.641 108.800 -0.211 0.000 2.613 172 G HA2 0.660 4.620 3.960 0.000 0.000 0.303 172 G HA3 0.660 4.620 3.960 0.000 0.000 0.303 172 G C 0.209 174.983 174.900 -0.210 0.000 1.312 172 G CA 0.265 45.175 45.100 -0.317 0.000 1.036 172 G HN 1.661 nan 8.290 nan 0.000 0.513 179 E N 0.031 120.190 120.200 -0.068 0.000 2.569 179 E HA 0.267 4.617 4.350 0.000 0.000 0.205 179 E C -0.583 175.934 176.600 -0.138 0.000 1.006 179 E CA -0.101 56.278 56.400 -0.034 0.000 0.985 179 E CB 0.533 30.269 29.700 0.060 0.000 1.060 179 E HN 0.438 nan 8.360 nan 0.000 0.460 180 K N 1.410 121.651 120.400 -0.266 0.000 2.675 180 K HA 0.299 4.619 4.320 0.000 0.000 0.224 180 K C -1.459 174.662 176.600 -0.798 0.000 1.003 180 K CA -0.234 55.809 56.287 -0.406 0.000 1.034 180 K CB 0.495 32.836 32.500 -0.265 0.000 1.218 180 K HN -0.019 nan 8.250 nan 0.000 0.507 181 N N 1.977 120.055 118.700 -1.037 0.000 2.312 181 N HA 0.545 5.285 4.740 0.000 0.000 0.296 181 N C -1.535 172.987 175.510 -1.646 0.000 1.193 181 N CA -0.672 51.589 53.050 -1.315 0.000 0.773 181 N CB 1.154 39.061 38.487 -0.967 0.000 1.435 181 N HN 0.099 nan 8.380 nan 0.000 0.484 182 F N -0.212 119.270 119.950 -0.779 0.000 2.546 182 F HA 0.782 5.309 4.527 0.000 0.000 0.320 182 F C 0.789 176.369 175.800 -0.367 0.000 1.076 182 F CA -0.858 56.740 58.000 -0.670 0.000 0.928 182 F CB 1.930 40.608 39.000 -0.537 0.000 1.189 182 F HN 0.423 nan 8.300 nan 0.000 0.465 183 G N 0.199 109.130 108.800 0.218 0.000 2.642 183 G HA2 0.577 4.537 3.960 0.000 0.000 0.293 183 G HA3 0.577 4.537 3.960 0.000 0.000 0.293 183 G C -1.964 173.196 174.900 0.434 0.000 1.341 183 G CA -0.894 44.504 45.100 0.498 0.000 0.916 183 G HN 0.449 nan 8.290 nan 0.000 0.474 184 V N 1.272 121.364 119.914 0.296 0.000 2.389 184 V HA 0.190 4.310 4.120 0.000 0.000 0.264 184 V C -0.555 175.549 176.094 0.017 0.000 1.049 184 V CA -0.491 61.890 62.300 0.136 0.000 0.932 184 V CB 0.450 32.355 31.823 0.137 0.000 1.011 184 V HN 0.603 nan 8.190 nan 0.000 0.475 185 Y N 6.182 126.480 120.300 -0.003 0.000 2.365 185 Y HA 0.479 5.029 4.550 0.000 0.000 0.340 185 Y C -0.202 175.780 175.900 0.136 0.000 1.016 185 Y CA -1.012 57.067 58.100 -0.035 0.000 1.196 185 Y CB 0.673 39.151 38.460 0.031 0.000 1.167 185 Y HN 0.532 nan 8.280 nan 0.000 0.509 186 F N 5.372 125.089 119.950 -0.389 0.000 2.464 186 F HA 0.149 4.676 4.527 0.000 0.000 0.353 186 F C 0.929 176.530 175.800 -0.331 0.000 1.191 186 F CA -0.992 56.862 58.000 -0.243 0.000 1.147 186 F CB -0.698 38.268 39.000 -0.056 0.000 1.294 186 F HN 0.478 nan 8.300 nan 0.000 0.583 187 T N 1.230 115.824 114.554 0.066 0.000 2.788 187 T HA 0.207 4.558 4.350 0.000 0.000 0.287 187 T C -1.591 173.107 174.700 -0.004 0.000 1.007 187 T CA -1.589 60.552 62.100 0.069 0.000 1.005 187 T CB 1.041 69.988 68.868 0.131 0.000 1.012 187 T HN 0.174 nan 8.240 nan 0.000 0.530 188 P HA -0.177 nan 4.420 nan 0.000 0.216 188 P C 1.767 179.035 177.300 -0.053 0.000 1.154 188 P CA 1.309 64.380 63.100 -0.048 0.000 0.865 188 P CB 0.009 31.700 31.700 -0.015 0.000 0.789 189 Q N -0.514 119.283 119.800 -0.006 0.000 2.061 189 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 189 Q C 2.044 178.046 176.000 0.003 0.000 0.984 189 Q CA 1.475 57.290 55.803 0.020 0.000 0.846 189 Q CB -0.637 28.137 28.738 0.060 0.000 0.902 189 Q HN 0.189 nan 8.270 nan 0.000 0.421 190 L N 0.371 121.550 121.223 -0.073 0.000 2.093 190 L HA -0.154 4.186 4.340 0.000 0.000 0.208 190 L C 2.648 179.380 176.870 -0.231 0.000 1.085 190 L CA 1.404 56.133 54.840 -0.185 0.000 0.755 190 L CB -0.541 41.380 42.059 -0.229 0.000 0.904 190 L HN 0.271 nan 8.230 nan 0.000 0.435 191 K N 0.647 120.862 120.400 -0.308 0.000 2.063 191 K HA -0.274 4.046 4.320 0.000 0.000 0.208 191 K C 2.050 178.416 176.600 -0.389 0.000 1.048 191 K CA 1.855 57.795 56.287 -0.577 0.000 0.928 191 K CB 0.068 32.146 32.500 -0.703 0.000 0.713 191 K HN 0.089 nan 8.250 nan 0.000 0.442 192 E N 0.294 120.378 120.200 -0.193 0.000 2.077 192 E HA -0.201 4.149 4.350 0.000 0.000 0.193 192 E C 1.707 178.292 176.600 -0.025 0.000 0.989 192 E CA 1.364 57.704 56.400 -0.100 0.000 0.800 192 E CB -0.455 29.225 29.700 -0.034 0.000 0.746 192 E HN 0.390 nan 8.360 nan 0.000 0.452 193 F N 0.731 120.632 119.950 -0.082 0.000 2.095 193 F HA -0.155 4.372 4.527 0.000 0.000 0.298 193 F C 1.921 177.692 175.800 -0.049 0.000 1.104 193 F CA 1.833 59.826 58.000 -0.011 0.000 1.232 193 F CB -0.391 38.668 39.000 0.099 0.000 0.987 193 F HN 0.067 nan 8.300 nan 0.000 0.475 194 I N 0.320 120.758 120.570 -0.221 0.000 2.142 194 I HA -0.338 3.832 4.170 0.000 0.000 0.240 194 I C 2.506 178.488 176.117 -0.225 0.000 1.078 194 I CA 1.729 62.852 61.300 -0.296 0.000 1.343 194 I CB -0.738 37.207 38.000 -0.092 0.000 1.046 194 I HN 0.264 nan 8.210 nan 0.000 0.405 195 Q N 0.173 119.875 119.800 -0.163 0.000 2.124 195 Q HA -0.243 4.098 4.340 0.000 0.000 0.202 195 Q C 1.892 177.821 176.000 -0.119 0.000 0.977 195 Q CA 1.684 57.423 55.803 -0.107 0.000 0.850 195 Q CB -0.353 28.313 28.738 -0.121 0.000 0.901 195 Q HN 0.426 nan 8.270 nan 0.000 0.429 196 N N 0.792 119.405 118.700 -0.144 0.000 2.364 196 N HA -0.106 4.634 4.740 0.000 0.000 0.183 196 N C 0.722 176.147 175.510 -0.141 0.000 1.022 196 N CA 0.823 53.802 53.050 -0.118 0.000 0.883 196 N CB 0.121 38.557 38.487 -0.085 0.000 0.965 196 N HN 0.171 nan 8.380 nan 0.000 0.438 197 N N -0.310 118.261 118.700 -0.217 0.000 2.234 197 N HA 0.133 4.873 4.740 0.000 0.000 0.227 197 N C -0.627 174.875 175.510 -0.012 0.000 1.151 197 N CA -0.075 52.879 53.050 -0.159 0.000 0.865 197 N CB 1.063 39.337 38.487 -0.356 0.000 1.066 197 N HN 0.251 nan 8.380 nan 0.000 0.515 198 I N 1.844 122.380 120.570 -0.055 0.000 2.441 198 I HA 0.016 4.186 4.170 0.000 0.000 0.287 198 I C 0.780 176.860 176.117 -0.061 0.000 1.049 198 I CA -0.245 61.035 61.300 -0.033 0.000 1.381 198 I CB 0.790 38.740 38.000 -0.082 0.000 1.409 198 I HN -0.151 nan 8.210 nan 0.000 0.523 199 E N 6.778 126.929 120.200 -0.082 0.000 2.413 199 E HA 0.063 4.414 4.350 0.000 0.000 0.263 199 E C -0.391 176.154 176.600 -0.091 0.000 1.015 199 E CA 0.093 56.409 56.400 -0.140 0.000 0.916 199 E CB 0.789 30.386 29.700 -0.172 0.000 0.947 199 E HN 0.451 nan 8.360 nan 0.000 0.440 200 K N 0.000 120.352 120.400 -0.079 0.000 2.780 200 K HA 0.000 4.320 4.320 0.000 0.000 0.191 200 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 200 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543