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 3oi3_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 1.011 121.400 120.400 -0.018 0.000 2.532 2 K HA 0.793 5.113 4.320 0.000 0.000 0.265 2 K C -1.345 174.971 176.600 -0.473 0.000 0.948 2 K CA -0.391 55.766 56.287 -0.216 0.000 0.842 2 K CB 2.819 35.183 32.500 -0.226 0.000 1.392 2 K HN 0.700 nan 8.250 nan 0.000 0.436 3 T N 0.758 114.866 114.554 -0.743 0.000 2.938 3 T HA 0.461 4.811 4.350 0.000 0.000 0.285 3 T C -0.582 173.300 174.700 -1.364 0.000 1.028 3 T CA -0.326 61.313 62.100 -0.768 0.000 1.005 3 T CB 0.632 69.372 68.868 -0.213 0.000 1.157 3 T HN 0.596 nan 8.240 nan 0.000 0.550 4 Y N -2.002 118.303 120.300 0.008 0.000 2.772 4 Y HA 0.314 4.864 4.550 0.000 0.000 0.287 4 Y C 0.377 176.282 175.900 0.009 0.000 0.985 4 Y CA -0.791 57.318 58.100 0.015 0.000 1.207 4 Y CB -0.692 37.781 38.460 0.022 0.000 1.425 4 Y HN 0.242 nan 8.280 nan 0.000 0.587 5 V N 5.002 125.009 119.914 0.156 0.000 2.644 5 V HA 0.014 4.134 4.120 0.000 0.000 0.305 5 V C -1.974 174.148 176.094 0.048 0.000 1.053 5 V CA -0.588 61.764 62.300 0.087 0.000 1.186 5 V CB 0.162 32.020 31.823 0.057 0.000 0.895 5 V HN 0.070 nan 8.190 nan 0.000 0.490 6 P HA 0.483 nan 4.420 nan 0.000 0.304 6 P C -0.694 176.612 177.300 0.011 0.000 1.360 6 P CA -0.880 62.233 63.100 0.021 0.000 0.869 6 P CB 1.082 32.791 31.700 0.014 0.000 0.988 7 K N 1.091 121.498 120.400 0.012 0.000 2.140 7 K HA 0.226 4.546 4.320 0.000 0.000 0.237 7 K C 0.213 176.820 176.600 0.013 0.000 1.045 7 K CA -0.759 55.534 56.287 0.010 0.000 0.896 7 K CB 0.194 32.700 32.500 0.010 0.000 1.122 7 K HN 0.435 nan 8.250 nan 0.000 0.503 8 Q N 0.498 120.307 119.800 0.014 0.000 2.283 8 Q HA 0.141 4.481 4.340 0.000 0.000 0.301 8 Q C -0.597 175.421 176.000 0.029 0.000 1.063 8 Q CA -0.182 55.633 55.803 0.022 0.000 0.952 8 Q CB 0.047 28.798 28.738 0.022 0.000 1.166 8 Q HN 0.199 nan 8.270 nan 0.000 0.381 9 V N 0.522 120.460 119.914 0.040 0.000 2.841 9 V HA 0.240 4.360 4.120 0.000 0.000 0.310 9 V C -0.432 175.705 176.094 0.072 0.000 1.090 9 V CA -1.237 61.093 62.300 0.049 0.000 0.930 9 V CB 1.934 33.784 31.823 0.045 0.000 1.014 9 V HN 0.724 nan 8.190 nan 0.000 0.425 10 E N 4.452 124.695 120.200 0.072 0.000 2.452 10 E HA 0.238 4.588 4.350 0.000 0.000 0.261 10 E C -2.276 174.408 176.600 0.139 0.000 0.987 10 E CA -0.676 55.780 56.400 0.094 0.000 0.926 10 E CB 0.579 30.320 29.700 0.069 0.000 0.934 10 E HN 0.582 nan 8.360 nan 0.000 0.452 11 P HA 0.212 nan 4.420 nan 0.000 0.293 11 P C -1.036 176.459 177.300 0.325 0.000 1.313 11 P CA -0.449 62.832 63.100 0.302 0.000 0.787 11 P CB 0.931 32.947 31.700 0.528 0.000 0.910 12 R N 3.000 123.662 120.500 0.269 0.000 2.442 12 R HA 0.190 4.530 4.340 0.000 0.000 0.291 12 R C -0.233 176.287 176.300 0.366 0.000 1.069 12 R CA -0.153 56.113 56.100 0.275 0.000 1.022 12 R CB 0.218 30.636 30.300 0.197 0.000 0.976 12 R HN 0.388 nan 8.270 nan 0.000 0.443 13 W N 3.114 124.463 121.300 0.081 0.000 2.030 13 W HA 0.452 5.112 4.660 0.000 0.000 0.360 13 W C -0.299 176.266 176.519 0.077 0.000 1.370 13 W CA 0.045 57.446 57.345 0.094 0.000 1.433 13 W CB 0.682 30.135 29.460 -0.012 0.000 1.204 13 W HN 0.187 nan 8.180 nan 0.000 0.649 14 V N 2.492 122.561 119.914 0.259 0.000 3.023 14 V HA 0.419 4.539 4.120 0.000 0.000 0.294 14 V C -1.829 174.325 176.094 0.100 0.000 1.324 14 V CA -1.135 61.245 62.300 0.134 0.000 0.979 14 V CB 2.164 34.023 31.823 0.061 0.000 1.093 14 V HN 0.302 nan 8.190 nan 0.000 0.434 15 L N 6.233 127.504 121.223 0.081 0.000 2.410 15 L HA 0.775 5.115 4.340 0.000 0.000 0.270 15 L C -1.405 175.500 176.870 0.058 0.000 0.983 15 L CA -0.466 54.418 54.840 0.072 0.000 0.822 15 L CB 1.552 43.665 42.059 0.090 0.000 1.285 15 L HN 0.817 nan 8.230 nan 0.000 0.409 16 I N 4.134 124.735 120.570 0.052 0.000 2.548 16 I HA 0.374 4.545 4.170 0.000 0.000 0.287 16 I C -1.596 174.553 176.117 0.052 0.000 1.103 16 I CA -0.209 61.114 61.300 0.039 0.000 1.049 16 I CB 1.885 39.891 38.000 0.010 0.000 1.232 16 I HN 0.677 nan 8.210 nan 0.000 0.429 17 D N 6.577 127.010 120.400 0.055 0.000 2.392 17 D HA 0.592 5.232 4.640 0.000 0.000 0.228 17 D C -0.249 176.074 176.300 0.039 0.000 1.074 17 D CA -0.364 53.669 54.000 0.056 0.000 0.838 17 D CB 1.945 42.783 40.800 0.062 0.000 1.067 17 D HN 0.609 nan 8.370 nan 0.000 0.511 18 A N 3.785 126.625 122.820 0.033 0.000 2.713 18 A HA 0.171 4.491 4.320 0.000 0.000 0.296 18 A C 1.466 179.066 177.584 0.027 0.000 1.255 18 A CA 0.035 52.087 52.037 0.025 0.000 0.955 18 A CB -0.573 18.437 19.000 0.017 0.000 1.149 18 A HN 0.754 nan 8.150 nan 0.000 0.538 19 E N 0.357 120.576 120.200 0.032 0.000 2.200 19 E HA -0.271 4.079 4.350 0.000 0.000 0.211 19 E C 1.701 178.316 176.600 0.025 0.000 1.048 19 E CA 2.234 58.652 56.400 0.030 0.000 0.851 19 E CB -0.561 29.157 29.700 0.030 0.000 0.747 19 E HN 0.451 nan 8.360 nan 0.000 0.462 20 G N 0.646 109.459 108.800 0.022 0.000 2.448 20 G HA2 -0.157 3.803 3.960 0.000 0.000 0.219 20 G HA3 -0.157 3.803 3.960 0.000 0.000 0.219 20 G C 0.687 175.598 174.900 0.018 0.000 1.127 20 G CA 0.428 45.539 45.100 0.019 0.000 0.766 20 G HN 0.036 nan 8.290 nan 0.000 0.552 21 K N 0.615 121.026 120.400 0.019 0.000 2.090 21 K HA 0.364 4.684 4.320 0.000 0.000 0.249 21 K C -0.231 176.381 176.600 0.020 0.000 0.995 21 K CA -0.297 56.000 56.287 0.017 0.000 0.914 21 K CB 0.899 33.407 32.500 0.014 0.000 1.057 21 K HN -0.085 nan 8.250 nan 0.000 0.462 22 T N 2.574 117.139 114.554 0.018 0.000 2.723 22 T HA 0.204 4.554 4.350 0.000 0.000 0.297 22 T C 0.525 175.240 174.700 0.025 0.000 0.925 22 T CA -0.619 61.493 62.100 0.021 0.000 1.030 22 T CB -0.415 68.463 68.868 0.016 0.000 0.905 22 T HN 0.426 nan 8.240 nan 0.000 0.502 23 L N 1.758 123.002 121.223 0.035 0.000 2.601 23 L HA 0.455 4.795 4.340 0.000 0.000 0.277 23 L C 0.983 177.877 176.870 0.040 0.000 1.219 23 L CA 0.391 55.257 54.840 0.042 0.000 0.915 23 L CB -0.373 41.726 42.059 0.066 0.000 1.160 23 L HN 0.805 nan 8.230 nan 0.000 0.494 24 G N 3.016 111.835 108.800 0.031 0.000 2.981 24 G HA2 -0.226 3.734 3.960 0.000 0.000 0.199 24 G HA3 -0.226 3.734 3.960 0.000 0.000 0.199 24 G C 1.147 176.056 174.900 0.014 0.000 1.586 24 G CA 0.082 45.199 45.100 0.027 0.000 1.162 24 G HN 0.579 nan 8.290 nan 0.000 0.538 25 R N 0.320 120.826 120.500 0.011 0.000 2.081 25 R HA 0.046 4.386 4.340 0.000 0.000 0.235 25 R C 2.643 178.943 176.300 0.000 0.000 1.131 25 R CA 1.809 57.912 56.100 0.004 0.000 0.960 25 R CB -0.582 29.721 30.300 0.005 0.000 0.856 25 R HN 0.558 nan 8.270 nan 0.000 0.436 26 L N 0.579 121.804 121.223 0.004 0.000 2.023 26 L HA 0.036 4.376 4.340 0.000 0.000 0.205 26 L C 2.301 179.166 176.870 -0.009 0.000 1.073 26 L CA 2.074 56.913 54.840 -0.002 0.000 0.745 26 L CB -0.952 41.109 42.059 0.004 0.000 0.900 26 L HN 0.094 nan 8.230 nan 0.000 0.435 27 A N -0.926 121.895 122.820 0.001 0.000 1.940 27 A HA -0.322 3.998 4.320 0.000 0.000 0.221 27 A C 2.320 179.897 177.584 -0.011 0.000 1.190 27 A CA 2.777 54.814 52.037 -0.000 0.000 0.647 27 A CB -1.567 17.447 19.000 0.023 0.000 0.821 27 A HN 0.586 nan 8.150 nan 0.000 0.457 28 T N -0.186 114.363 114.554 -0.008 0.000 2.635 28 T HA -0.190 4.160 4.350 0.000 0.000 0.267 28 T C 1.922 176.601 174.700 -0.034 0.000 1.040 28 T CA 1.921 64.011 62.100 -0.016 0.000 1.156 28 T CB -0.278 68.581 68.868 -0.014 0.000 0.863 28 T HN 0.649 nan 8.240 nan 0.000 0.430 29 K N 0.578 120.954 120.400 -0.039 0.000 2.009 29 K HA -0.057 4.263 4.320 0.000 0.000 0.210 29 K C 2.264 178.813 176.600 -0.085 0.000 1.049 29 K CA 1.434 57.686 56.287 -0.059 0.000 0.929 29 K CB -0.579 31.891 32.500 -0.049 0.000 0.714 29 K HN 0.322 nan 8.250 nan 0.000 0.440 30 I N 1.564 122.089 120.570 -0.075 0.000 2.145 30 I HA -0.374 3.796 4.170 0.000 0.000 0.244 30 I C 2.656 178.711 176.117 -0.103 0.000 1.075 30 I CA 1.477 62.719 61.300 -0.096 0.000 1.332 30 I CB -0.492 37.458 38.000 -0.082 0.000 1.033 30 I HN 0.243 nan 8.210 nan 0.000 0.410 31 A N 0.259 123.038 122.820 -0.069 0.000 1.835 31 A HA -0.237 4.083 4.320 0.000 0.000 0.215 31 A C 2.357 179.910 177.584 -0.052 0.000 1.199 31 A CA 2.617 54.625 52.037 -0.047 0.000 0.615 31 A CB -1.333 17.657 19.000 -0.017 0.000 0.838 31 A HN 0.389 nan 8.150 nan 0.000 0.444 32 T N 0.358 114.876 114.554 -0.060 0.000 2.653 32 T HA -0.240 4.110 4.350 0.000 0.000 0.267 32 T C 1.744 176.385 174.700 -0.098 0.000 1.037 32 T CA 1.864 63.920 62.100 -0.073 0.000 1.159 32 T CB -0.473 68.343 68.868 -0.088 0.000 0.859 32 T HN 0.182 nan 8.240 nan 0.000 0.449 33 L N 0.330 121.433 121.223 -0.200 0.000 2.046 33 L HA -0.011 4.329 4.340 0.000 0.000 0.208 33 L C 2.284 179.037 176.870 -0.194 0.000 1.077 33 L CA 1.344 55.951 54.840 -0.389 0.000 0.747 33 L CB -1.306 40.549 42.059 -0.341 0.000 0.896 33 L HN 0.227 nan 8.230 nan 0.000 0.432 34 L N -0.195 120.956 121.223 -0.120 0.000 1.955 34 L HA -0.164 4.176 4.340 0.000 0.000 0.213 34 L C 1.474 178.350 176.870 0.010 0.000 1.072 34 L CA 1.266 56.048 54.840 -0.097 0.000 0.755 34 L CB -1.156 40.844 42.059 -0.098 0.000 0.888 34 L HN 0.366 nan 8.230 nan 0.000 0.432 35 R N -0.389 120.173 120.500 0.103 0.000 2.734 35 R HA 0.170 4.510 4.340 0.000 0.000 0.266 35 R C 1.038 177.597 176.300 0.432 0.000 1.044 35 R CA 0.382 56.673 56.100 0.318 0.000 1.128 35 R CB -0.414 30.158 30.300 0.452 0.000 1.010 35 R HN 0.250 nan 8.270 nan 0.000 0.461 36 G N 1.319 110.536 108.800 0.694 0.000 3.186 36 G HA2 -0.178 3.782 3.960 0.000 0.000 0.214 36 G HA3 -0.178 3.782 3.960 0.000 0.000 0.214 36 G C 1.136 176.303 174.900 0.445 0.000 1.222 36 G CA -0.145 45.321 45.100 0.610 0.000 0.921 36 G HN 0.566 nan 8.290 nan 0.000 0.504 37 K N 2.093 122.580 120.400 0.145 0.000 2.103 37 K HA -0.221 4.099 4.320 0.000 0.000 0.207 37 K C 2.282 178.852 176.600 -0.050 0.000 1.048 37 K CA 1.873 57.964 56.287 -0.328 0.000 0.930 37 K CB -0.406 31.862 32.500 -0.387 0.000 0.716 37 K HN 0.560 nan 8.250 nan 0.000 0.444 38 H N -0.769 118.248 119.070 -0.088 0.000 2.456 38 H HA -0.008 4.548 4.556 0.000 0.000 0.296 38 H C 0.423 175.743 175.328 -0.013 0.000 1.079 38 H CA 0.767 56.785 56.048 -0.050 0.000 1.322 38 H CB -0.705 29.045 29.762 -0.019 0.000 1.388 38 H HN 0.073 nan 8.280 nan 0.000 0.538 39 R N 3.007 123.277 120.500 -0.384 0.000 2.347 39 R HA 0.098 4.438 4.340 0.000 0.000 0.304 39 R C -1.731 174.544 176.300 -0.041 0.000 1.072 39 R CA -1.381 54.563 56.100 -0.260 0.000 0.980 39 R CB 0.727 30.907 30.300 -0.200 0.000 0.986 39 R HN 0.161 nan 8.270 nan 0.000 0.448 40 P HA 0.048 nan 4.420 nan 0.000 0.257 40 P C -0.889 176.462 177.300 0.086 0.000 1.281 40 P CA 0.467 63.584 63.100 0.028 0.000 0.826 40 P CB 0.451 32.156 31.700 0.009 0.000 1.237 41 D N -0.197 120.258 120.400 0.091 0.000 2.722 41 D HA 0.035 4.675 4.640 0.000 0.000 0.239 41 D C 0.000 176.398 176.300 0.163 0.000 1.249 41 D CA -0.224 53.837 54.000 0.101 0.000 0.830 41 D CB 0.188 41.020 40.800 0.053 0.000 1.025 41 D HN 0.297 nan 8.370 nan 0.000 0.486 42 W N 1.986 123.280 121.300 -0.010 0.000 2.497 42 W HA 0.474 5.134 4.660 0.000 0.000 0.359 42 W C -1.150 175.372 176.519 0.005 0.000 1.131 42 W CA -0.304 57.037 57.345 -0.007 0.000 1.280 42 W CB 1.458 30.911 29.460 -0.011 0.000 1.319 42 W HN -0.245 nan 8.180 nan 0.000 0.626 43 T N 3.469 117.430 114.554 -0.988 0.000 3.393 43 T HA 0.161 4.511 4.350 0.000 0.000 0.359 43 T C -2.233 171.741 174.700 -1.209 0.000 1.380 43 T CA -0.716 60.894 62.100 -0.817 0.000 1.132 43 T CB 2.277 70.943 68.868 -0.338 0.000 1.284 43 T HN 0.274 nan 8.240 nan 0.000 0.477 44 P HA 0.071 nan 4.420 nan 0.000 0.257 44 P C 0.668 177.749 177.300 -0.364 0.000 1.241 44 P CA 0.293 62.970 63.100 -0.704 0.000 0.816 44 P CB 0.120 31.669 31.700 -0.252 0.000 1.150 45 N N -0.337 118.194 118.700 -0.282 0.000 2.333 45 N HA -0.073 4.667 4.740 0.000 0.000 0.178 45 N C 1.640 177.045 175.510 -0.175 0.000 1.018 45 N CA 0.379 53.324 53.050 -0.175 0.000 0.882 45 N CB -1.380 37.032 38.487 -0.124 0.000 0.984 45 N HN -0.127 nan 8.380 nan 0.000 0.434 46 V N 0.025 119.805 119.914 -0.223 0.000 2.488 46 V HA 0.237 4.357 4.120 0.000 0.000 0.246 46 V C 0.605 176.609 176.094 -0.149 0.000 1.046 46 V CA 1.053 63.254 62.300 -0.164 0.000 1.053 46 V CB -1.112 30.614 31.823 -0.162 0.000 0.679 46 V HN 0.596 nan 8.190 nan 0.000 0.458 47 A N -0.188 122.507 122.820 -0.208 0.000 2.632 47 A HA -0.152 4.168 4.320 0.000 0.000 0.294 47 A C 0.084 177.609 177.584 -0.098 0.000 1.447 47 A CA 1.109 53.057 52.037 -0.148 0.000 0.728 47 A CB -2.043 16.895 19.000 -0.103 0.000 1.102 47 A HN 0.871 nan 8.150 nan 0.000 0.422 48 M N -0.879 118.671 119.600 -0.084 0.000 2.653 48 M HA 0.982 5.462 4.480 0.000 0.000 0.262 48 M C 0.903 177.229 176.300 0.043 0.000 1.002 48 M CA -0.691 54.602 55.300 -0.012 0.000 1.084 48 M CB -0.314 32.296 32.600 0.016 0.000 1.511 48 M HN 2.349 nan 8.290 nan 0.000 0.612 49 G N -0.465 108.394 108.800 0.099 0.000 2.587 49 G HA2 0.085 4.045 3.960 0.000 0.000 0.686 49 G HA3 0.085 4.045 3.960 0.000 0.000 0.686 49 G C -1.682 173.276 174.900 0.097 0.000 1.236 49 G CA -0.923 44.296 45.100 0.198 0.000 0.820 49 G HN 0.890 nan 8.290 nan 0.000 0.645 50 D N -0.220 120.281 120.400 0.168 0.000 2.478 50 D HA 0.358 4.998 4.640 0.000 0.000 0.234 50 D C 0.549 176.751 176.300 -0.163 0.000 1.154 50 D CA 0.682 54.724 54.000 0.069 0.000 0.874 50 D CB 0.152 40.989 40.800 0.062 0.000 1.198 50 D HN 0.296 nan 8.370 nan 0.000 0.455 51 F N 1.020 120.734 119.950 -0.394 0.000 2.444 51 F HA 0.196 4.723 4.527 0.000 0.000 0.360 51 F C 0.426 175.874 175.800 -0.587 0.000 1.106 51 F CA -0.417 57.133 58.000 -0.751 0.000 1.170 51 F CB 0.620 38.520 39.000 -1.834 0.000 1.113 51 F HN -0.072 nan 8.300 nan 0.000 0.521 52 V N 5.605 125.334 119.914 -0.309 0.000 2.370 52 V HA 0.344 4.464 4.120 0.000 0.000 0.279 52 V C -0.401 175.616 176.094 -0.128 0.000 1.029 52 V CA -0.725 61.465 62.300 -0.182 0.000 0.870 52 V CB 1.521 33.237 31.823 -0.177 0.000 0.984 52 V HN 0.400 nan 8.190 nan 0.000 0.451 53 V N 6.354 126.255 119.914 -0.022 0.000 2.313 53 V HA 0.362 4.482 4.120 0.000 0.000 0.278 53 V C -0.022 176.113 176.094 0.069 0.000 1.017 53 V CA -0.601 61.741 62.300 0.070 0.000 0.823 53 V CB 1.571 33.486 31.823 0.154 0.000 1.010 53 V HN 0.583 nan 8.190 nan 0.000 0.443 54 V N 6.422 126.370 119.914 0.057 0.000 2.432 54 V HA 0.443 4.563 4.120 0.000 0.000 0.275 54 V C 0.317 176.507 176.094 0.160 0.000 1.043 54 V CA -0.185 62.155 62.300 0.068 0.000 0.925 54 V CB 1.535 33.361 31.823 0.006 0.000 0.985 54 V HN 0.656 nan 8.190 nan 0.000 0.466 55 V N 3.051 123.059 119.914 0.156 0.000 3.345 55 V HA 0.427 4.547 4.120 0.000 0.000 0.308 55 V C 0.678 176.843 176.094 0.118 0.000 1.168 55 V CA -1.409 61.001 62.300 0.183 0.000 1.024 55 V CB 0.743 32.678 31.823 0.186 0.000 1.211 55 V HN 0.922 nan 8.190 nan 0.000 0.461 56 N N 0.511 119.272 118.700 0.102 0.000 2.722 56 N HA -0.187 4.553 4.740 0.000 0.000 0.274 56 N C 0.436 175.983 175.510 0.061 0.000 0.987 56 N CA 0.338 53.431 53.050 0.071 0.000 0.817 56 N CB -0.355 38.165 38.487 0.054 0.000 0.921 56 N HN 0.962 nan 8.380 nan 0.000 0.565 57 A N 1.959 124.817 122.820 0.064 0.000 2.529 57 A HA 0.192 4.512 4.320 0.000 0.000 0.243 57 A C 0.614 178.225 177.584 0.045 0.000 1.781 57 A CA 0.609 52.673 52.037 0.046 0.000 0.877 57 A CB -0.031 18.991 19.000 0.035 0.000 1.601 57 A HN 0.741 nan 8.150 nan 0.000 0.674 58 D N -2.348 118.077 120.400 0.042 0.000 7.519 58 D HA -0.284 4.356 4.640 0.000 0.000 0.308 58 D C -0.166 176.156 176.300 0.037 0.000 2.550 58 D CA 1.352 55.376 54.000 0.040 0.000 1.610 58 D CB -0.554 40.268 40.800 0.037 0.000 1.103 58 D HN 0.880 nan 8.370 nan 0.000 1.127 59 K N -1.634 118.786 120.400 0.034 0.000 3.185 59 K HA -0.229 4.091 4.320 0.000 0.000 0.298 59 K C 0.311 176.930 176.600 0.031 0.000 1.178 59 K CA 1.399 57.703 56.287 0.030 0.000 0.882 59 K CB -1.673 30.844 32.500 0.027 0.000 1.218 59 K HN 0.481 nan 8.250 nan 0.000 0.454 60 I N 2.140 122.731 120.570 0.036 0.000 2.396 60 I HA 0.111 4.281 4.170 0.000 0.000 0.289 60 I C 0.901 177.040 176.117 0.037 0.000 1.056 60 I CA -0.541 60.781 61.300 0.037 0.000 1.365 60 I CB 0.400 38.425 38.000 0.043 0.000 1.407 60 I HN -0.014 nan 8.210 nan 0.000 0.509 61 R N 4.580 125.098 120.500 0.031 0.000 2.543 61 R HA 0.424 4.764 4.340 0.000 0.000 0.277 61 R C -0.534 175.784 176.300 0.030 0.000 1.074 61 R CA -0.375 55.742 56.100 0.027 0.000 1.076 61 R CB 1.560 31.873 30.300 0.021 0.000 0.993 61 R HN 0.483 nan 8.270 nan 0.000 0.459 62 V N 2.356 122.287 119.914 0.028 0.000 2.709 62 V HA 0.172 4.292 4.120 0.000 0.000 0.308 62 V C 1.085 177.189 176.094 0.016 0.000 1.062 62 V CA -0.308 62.008 62.300 0.027 0.000 0.901 62 V CB 2.246 34.090 31.823 0.035 0.000 1.003 62 V HN 1.033 nan 8.190 nan 0.000 0.425 63 T N 3.346 117.907 114.554 0.011 0.000 2.634 63 T HA 0.174 4.524 4.350 0.000 0.000 0.243 63 T C 1.343 176.044 174.700 0.002 0.000 1.121 63 T CA 0.797 62.900 62.100 0.006 0.000 1.315 63 T CB -0.835 68.035 68.868 0.004 0.000 0.944 63 T HN 1.044 nan 8.240 nan 0.000 0.402 64 G N 1.612 110.411 108.800 -0.002 0.000 2.313 64 G HA2 0.217 4.177 3.960 0.000 0.000 0.283 64 G HA3 0.217 4.177 3.960 0.000 0.000 0.283 64 G C 0.061 174.958 174.900 -0.005 0.000 1.476 64 G CA -0.415 44.682 45.100 -0.005 0.000 1.054 64 G HN 0.377 nan 8.290 nan 0.000 0.550 65 K N 1.176 121.571 120.400 -0.009 0.000 2.363 65 K HA 0.176 4.496 4.320 0.000 0.000 0.240 65 K C 1.074 177.666 176.600 -0.014 0.000 1.169 65 K CA -0.289 55.992 56.287 -0.009 0.000 1.131 65 K CB 0.618 33.113 32.500 -0.008 0.000 1.771 65 K HN 0.320 nan 8.250 nan 0.000 0.380 66 K N 0.542 120.935 120.400 -0.012 0.000 2.487 66 K HA 0.065 4.385 4.320 0.000 0.000 0.192 66 K C 0.847 177.445 176.600 -0.003 0.000 1.027 66 K CA -0.118 56.158 56.287 -0.018 0.000 1.054 66 K CB 0.241 32.731 32.500 -0.017 0.000 0.824 66 K HN 0.301 nan 8.250 nan 0.000 0.510 67 L N 2.717 123.941 121.223 0.003 0.000 2.827 67 L HA -0.089 4.251 4.340 0.000 0.000 0.293 67 L C -0.143 176.726 176.870 -0.001 0.000 1.156 67 L CA 0.864 55.707 54.840 0.006 0.000 1.145 67 L CB -1.033 41.029 42.059 0.005 0.000 1.474 67 L HN 0.438 nan 8.230 nan 0.000 0.442 68 E N 1.111 121.311 120.200 -0.001 0.000 2.868 68 E HA -0.258 4.092 4.350 0.000 0.000 0.278 68 E C 0.751 177.339 176.600 -0.020 0.000 1.009 68 E CA 0.665 57.060 56.400 -0.008 0.000 0.856 68 E CB -0.480 29.217 29.700 -0.005 0.000 1.428 68 E HN 0.742 nan 8.360 nan 0.000 0.423 69 Q N -0.639 119.143 119.800 -0.030 0.000 2.404 69 Q HA 0.057 4.397 4.340 0.000 0.000 0.262 69 Q C 0.458 176.410 176.000 -0.080 0.000 0.846 69 Q CA -0.089 55.687 55.803 -0.045 0.000 0.978 69 Q CB 0.449 29.165 28.738 -0.036 0.000 1.156 69 Q HN -0.076 nan 8.270 nan 0.000 0.548 70 K N 2.355 122.694 120.400 -0.101 0.000 2.315 70 K HA 0.103 4.423 4.320 0.000 0.000 0.291 70 K C -0.706 175.726 176.600 -0.281 0.000 1.074 70 K CA 0.135 56.299 56.287 -0.205 0.000 0.936 70 K CB -0.010 32.361 32.500 -0.214 0.000 1.049 70 K HN -0.047 nan 8.250 nan 0.000 0.471 71 I N 6.236 126.640 120.570 -0.277 0.000 2.342 71 I HA 0.070 4.240 4.170 0.000 0.000 0.291 71 I C -0.056 175.868 176.117 -0.321 0.000 1.010 71 I CA -0.478 60.691 61.300 -0.218 0.000 1.308 71 I CB 0.615 38.549 38.000 -0.111 0.000 1.400 71 I HN 0.591 nan 8.210 nan 0.000 0.488 72 Y N 4.975 125.247 120.300 -0.047 0.000 2.928 72 Y HA 0.058 4.608 4.550 0.000 0.000 0.390 72 Y C 1.977 177.872 175.900 -0.009 0.000 1.101 72 Y CA -0.197 57.863 58.100 -0.067 0.000 1.777 72 Y CB 0.072 38.477 38.460 -0.093 0.000 1.720 72 Y HN 0.638 nan 8.280 nan 0.000 0.484 73 T N -0.244 114.354 114.554 0.073 0.000 2.515 73 T HA -0.415 3.935 4.350 0.000 0.000 0.246 73 T C 1.860 176.681 174.700 0.201 0.000 1.268 73 T CA 2.338 64.490 62.100 0.086 0.000 1.136 73 T CB -0.132 68.763 68.868 0.044 0.000 0.847 73 T HN 0.569 nan 8.240 nan 0.000 0.442 74 R N -0.677 119.937 120.500 0.190 0.000 1.989 74 R HA -0.219 4.121 4.340 0.000 0.000 0.092 74 R C 0.249 176.699 176.300 0.250 0.000 0.904 74 R CA 2.350 58.588 56.100 0.230 0.000 0.643 74 R CB -1.871 28.613 30.300 0.307 0.000 0.598 74 R HN 0.533 nan 8.270 nan 0.000 0.309 75 Y N 1.195 121.515 120.300 0.032 0.000 2.535 75 Y HA 0.397 4.947 4.550 0.000 0.000 0.349 75 Y C 0.504 176.414 175.900 0.018 0.000 0.992 75 Y CA -1.109 57.005 58.100 0.024 0.000 1.248 75 Y CB 1.191 39.664 38.460 0.022 0.000 1.124 75 Y HN -0.026 nan 8.280 nan 0.000 0.520 76 S N 2.205 117.982 115.700 0.130 0.000 2.439 76 S HA 0.409 4.879 4.470 0.000 0.000 0.282 76 S C 1.303 175.956 174.600 0.088 0.000 1.170 76 S CA -0.071 58.188 58.200 0.098 0.000 1.054 76 S CB 0.445 63.689 63.200 0.072 0.000 0.956 76 S HN 0.963 nan 8.310 nan 0.000 0.490 77 G N 3.552 112.401 108.800 0.082 0.000 2.524 77 G HA2 -0.037 3.923 3.960 0.000 0.000 0.215 77 G HA3 -0.037 3.923 3.960 0.000 0.000 0.215 77 G C 0.605 175.574 174.900 0.115 0.000 1.239 77 G CA 1.668 46.769 45.100 0.001 0.000 0.798 77 G HN 1.157 nan 8.290 nan 0.000 0.557 78 Y N -1.740 118.577 120.300 0.028 0.000 3.032 78 Y HA 0.061 4.611 4.550 0.000 0.000 0.351 78 Y C -1.474 174.435 175.900 0.015 0.000 0.910 78 Y CA 0.220 58.330 58.100 0.018 0.000 0.881 78 Y CB -1.314 37.154 38.460 0.014 0.000 1.334 78 Y HN 0.393 nan 8.280 nan 0.000 0.505 79 P HA 0.694 nan 4.420 nan 0.000 0.269 79 P C 1.163 178.532 177.300 0.115 0.000 1.169 79 P CA 1.503 64.731 63.100 0.213 0.000 0.922 79 P CB 1.881 33.843 31.700 0.437 0.000 1.245 80 G N -0.852 108.024 108.800 0.127 0.000 4.248 80 G HA2 0.175 4.135 3.960 0.000 0.000 0.218 80 G HA3 0.175 4.135 3.960 0.000 0.000 0.218 80 G C 0.233 175.177 174.900 0.073 0.000 0.790 80 G CA 0.071 45.218 45.100 0.080 0.000 0.844 80 G HN 0.563 nan 8.290 nan 0.000 0.588 81 G N 1.083 109.937 108.800 0.090 0.000 2.384 81 G HA2 0.606 4.566 3.960 0.000 0.000 0.316 81 G HA3 0.606 4.566 3.960 0.000 0.000 0.316 81 G C 0.606 175.545 174.900 0.064 0.000 1.160 81 G CA -0.421 44.717 45.100 0.063 0.000 0.936 81 G HN 0.717 nan 8.290 nan 0.000 0.455 82 L N 0.764 122.019 121.223 0.053 0.000 2.607 82 L HA 0.444 4.784 4.340 0.000 0.000 0.228 82 L C 1.035 177.940 176.870 0.058 0.000 1.123 82 L CA -1.239 53.637 54.840 0.060 0.000 0.890 82 L CB -1.115 40.971 42.059 0.046 0.000 1.103 82 L HN 0.572 nan 8.230 nan 0.000 0.468 83 K N 2.537 122.956 120.400 0.032 0.000 4.669 83 K HA -0.222 4.098 4.320 0.000 0.000 0.450 83 K C -0.562 176.025 176.600 -0.023 0.000 0.993 83 K CA 0.953 57.233 56.287 -0.012 0.000 1.007 83 K CB -0.200 32.275 32.500 -0.041 0.000 1.936 83 K HN 0.537 nan 8.250 nan 0.000 0.293 84 K N 4.589 124.972 120.400 -0.027 0.000 2.185 84 K HA 0.447 4.767 4.320 0.000 0.000 0.269 84 K C -0.021 176.557 176.600 -0.036 0.000 0.987 84 K CA -0.635 55.641 56.287 -0.018 0.000 0.865 84 K CB 1.117 33.611 32.500 -0.010 0.000 1.090 84 K HN 0.351 nan 8.250 nan 0.000 0.450 85 I N 4.306 124.871 120.570 -0.009 0.000 2.476 85 I HA 0.227 4.397 4.170 0.000 0.000 0.281 85 I C -2.323 173.852 176.117 0.096 0.000 1.040 85 I CA -2.550 58.759 61.300 0.015 0.000 1.094 85 I CB 1.794 39.776 38.000 -0.030 0.000 1.219 85 I HN 0.318 nan 8.210 nan 0.000 0.450 86 P HA 0.015 nan 4.420 nan 0.000 0.267 86 P C 0.976 178.352 177.300 0.126 0.000 1.200 86 P CA -0.130 62.997 63.100 0.045 0.000 0.772 86 P CB 1.692 33.403 31.700 0.018 0.000 0.855 87 L N 2.105 123.394 121.223 0.110 0.000 1.990 87 L HA -0.251 4.089 4.340 0.000 0.000 0.213 87 L C 2.432 179.390 176.870 0.147 0.000 1.072 87 L CA 1.902 56.867 54.840 0.210 0.000 0.755 87 L CB -0.471 41.661 42.059 0.121 0.000 0.889 87 L HN 0.441 nan 8.230 nan 0.000 0.432 88 E N -0.442 119.807 120.200 0.081 0.000 2.086 88 E HA -0.318 4.032 4.350 0.000 0.000 0.205 88 E C 2.196 178.829 176.600 0.055 0.000 1.027 88 E CA 1.567 58.001 56.400 0.056 0.000 0.830 88 E CB -0.134 29.585 29.700 0.032 0.000 0.751 88 E HN 0.311 nan 8.360 nan 0.000 0.456 89 K N 0.412 120.845 120.400 0.056 0.000 1.978 89 K HA -0.130 4.190 4.320 0.000 0.000 0.214 89 K C 2.117 178.744 176.600 0.045 0.000 1.049 89 K CA 1.174 57.483 56.287 0.036 0.000 0.939 89 K CB -0.495 32.024 32.500 0.032 0.000 0.721 89 K HN 0.154 nan 8.250 nan 0.000 0.441 90 M N 0.813 120.468 119.600 0.091 0.000 2.153 90 M HA -0.249 4.231 4.480 0.000 0.000 0.253 90 M C 2.230 178.579 176.300 0.083 0.000 1.081 90 M CA 1.550 56.913 55.300 0.106 0.000 1.076 90 M CB -0.977 31.671 32.600 0.080 0.000 1.350 90 M HN 0.116 nan 8.290 nan 0.000 0.401 91 L N -1.043 120.220 121.223 0.068 0.000 2.023 91 L HA -0.100 4.240 4.340 0.000 0.000 0.205 91 L C 2.757 179.639 176.870 0.020 0.000 1.073 91 L CA 1.074 55.944 54.840 0.050 0.000 0.745 91 L CB -1.015 41.076 42.059 0.053 0.000 0.900 91 L HN 0.250 nan 8.230 nan 0.000 0.435 92 A N -1.216 121.607 122.820 0.005 0.000 1.940 92 A HA -0.171 4.149 4.320 0.000 0.000 0.219 92 A C 1.559 179.105 177.584 -0.064 0.000 1.176 92 A CA 2.038 54.063 52.037 -0.021 0.000 0.631 92 A CB -0.605 18.382 19.000 -0.021 0.000 0.814 92 A HN 0.375 nan 8.150 nan 0.000 0.446 93 T N 0.036 114.529 114.554 -0.102 0.000 2.786 93 T HA 0.430 4.780 4.350 0.000 0.000 0.283 93 T C -0.112 174.414 174.700 -0.291 0.000 0.992 93 T CA -0.131 61.796 62.100 -0.289 0.000 0.954 93 T CB -0.164 68.485 68.868 -0.365 0.000 0.934 93 T HN 0.690 nan 8.240 nan 0.000 0.440 94 H N 3.304 122.377 119.070 0.005 0.000 2.097 94 H HA -0.091 4.465 4.556 0.000 0.000 0.304 94 H C -2.282 173.043 175.328 -0.006 0.000 0.833 94 H CA -0.081 55.967 56.048 0.000 0.000 1.006 94 H CB -0.822 28.939 29.762 -0.002 0.000 1.562 94 H HN 0.509 nan 8.280 nan 0.000 0.290 95 P HA -0.093 nan 4.420 nan 0.000 0.245 95 P C 1.377 178.702 177.300 0.043 0.000 1.203 95 P CA 0.783 63.926 63.100 0.071 0.000 0.792 95 P CB 0.252 31.983 31.700 0.053 0.000 0.997 96 E N 1.021 121.241 120.200 0.033 0.000 2.396 96 E HA -0.180 4.170 4.350 0.000 0.000 0.200 96 E C 1.589 178.158 176.600 -0.052 0.000 1.023 96 E CA 0.771 57.159 56.400 -0.019 0.000 0.857 96 E CB -0.612 29.055 29.700 -0.054 0.000 0.775 96 E HN 0.345 nan 8.360 nan 0.000 0.525 97 R N 0.822 121.297 120.500 -0.042 0.000 2.062 97 R HA -0.004 4.336 4.340 0.000 0.000 0.226 97 R C 2.705 178.973 176.300 -0.053 0.000 1.125 97 R CA 1.194 57.233 56.100 -0.102 0.000 0.966 97 R CB -0.698 29.531 30.300 -0.118 0.000 0.861 97 R HN 0.073 nan 8.270 nan 0.000 0.433 98 V N 2.371 122.269 119.914 -0.026 0.000 2.277 98 V HA -0.319 3.801 4.120 0.000 0.000 0.255 98 V C 2.477 178.615 176.094 0.073 0.000 1.074 98 V CA 1.895 64.202 62.300 0.011 0.000 1.058 98 V CB -0.753 31.116 31.823 0.077 0.000 0.656 98 V HN 0.325 nan 8.190 nan 0.000 0.449 99 L N -0.288 120.956 121.223 0.035 0.000 2.005 99 L HA -0.136 4.204 4.340 0.000 0.000 0.207 99 L C 2.728 179.607 176.870 0.015 0.000 1.072 99 L CA 2.106 56.960 54.840 0.024 0.000 0.744 99 L CB -0.664 41.390 42.059 -0.009 0.000 0.895 99 L HN 0.482 nan 8.230 nan 0.000 0.433 100 E N -0.903 119.280 120.200 -0.029 0.000 2.021 100 E HA -0.304 4.046 4.350 0.000 0.000 0.200 100 E C 2.047 178.731 176.600 0.139 0.000 1.015 100 E CA 1.542 57.938 56.400 -0.007 0.000 0.824 100 E CB -0.360 29.315 29.700 -0.041 0.000 0.762 100 E HN 0.497 nan 8.360 nan 0.000 0.454 101 H N 0.036 119.140 119.070 0.058 0.000 2.297 101 H HA -0.227 4.329 4.556 0.000 0.000 0.289 101 H C 2.102 177.491 175.328 0.101 0.000 1.105 101 H CA 1.940 58.014 56.048 0.044 0.000 1.219 101 H CB -0.537 29.175 29.762 -0.083 0.000 1.351 101 H HN 0.282 nan 8.280 nan 0.000 0.481 102 A N 0.191 123.154 122.820 0.239 0.000 1.898 102 A HA -0.081 4.239 4.320 0.000 0.000 0.216 102 A C 2.943 180.600 177.584 0.123 0.000 1.181 102 A CA 1.622 53.763 52.037 0.173 0.000 0.620 102 A CB -0.720 18.367 19.000 0.145 0.000 0.819 102 A HN 0.241 nan 8.150 nan 0.000 0.442 103 V N 0.734 120.707 119.914 0.098 0.000 2.358 103 V HA -0.285 3.835 4.120 0.000 0.000 0.246 103 V C 2.518 178.691 176.094 0.131 0.000 1.047 103 V CA 2.396 64.734 62.300 0.064 0.000 1.035 103 V CB -0.811 30.997 31.823 -0.025 0.000 0.658 103 V HN 0.796 nan 8.190 nan 0.000 0.452 104 K N 1.471 122.022 120.400 0.251 0.000 2.001 104 K HA -0.191 4.129 4.320 0.000 0.000 0.214 104 K C 1.878 178.558 176.600 0.133 0.000 1.050 104 K CA 2.192 58.655 56.287 0.293 0.000 0.934 104 K CB -0.935 31.679 32.500 0.189 0.000 0.718 104 K HN 0.435 nan 8.250 nan 0.000 0.443 105 G N 0.413 109.280 108.800 0.111 0.000 2.959 105 G HA2 -0.059 3.901 3.960 0.000 0.000 0.203 105 G HA3 -0.059 3.901 3.960 0.000 0.000 0.203 105 G C 0.900 175.836 174.900 0.060 0.000 1.176 105 G CA 0.419 45.563 45.100 0.074 0.000 0.860 105 G HN 0.407 nan 8.290 nan 0.000 0.507 106 M N -0.379 119.258 119.600 0.063 0.000 2.300 106 M HA 0.370 4.850 4.480 0.000 0.000 0.313 106 M C 0.041 176.367 176.300 0.044 0.000 0.988 106 M CA 0.032 55.358 55.300 0.043 0.000 1.012 106 M CB 0.592 33.212 32.600 0.033 0.000 1.586 106 M HN -0.072 nan 8.290 nan 0.000 0.562 107 L N 3.349 124.607 121.223 0.060 0.000 2.375 107 L HA 0.415 4.755 4.340 0.000 0.000 0.271 107 L C -1.818 175.080 176.870 0.047 0.000 1.107 107 L CA -1.834 53.042 54.840 0.060 0.000 0.806 107 L CB 0.403 42.515 42.059 0.089 0.000 1.146 107 L HN -0.086 nan 8.230 nan 0.000 0.447 108 P HA 0.051 nan 4.420 nan 0.000 0.270 108 P C -0.207 177.103 177.300 0.017 0.000 1.223 108 P CA -0.430 62.692 63.100 0.036 0.000 0.785 108 P CB 0.473 32.201 31.700 0.047 0.000 0.923 109 K N 0.527 120.931 120.400 0.007 0.000 2.362 109 K HA 0.021 4.341 4.320 0.000 0.000 0.200 109 K C 1.265 177.856 176.600 -0.016 0.000 1.046 109 K CA 0.554 56.837 56.287 -0.007 0.000 0.952 109 K CB -0.718 31.778 32.500 -0.006 0.000 0.753 109 K HN 0.492 nan 8.250 nan 0.000 0.466 110 G N 2.472 111.265 108.800 -0.011 0.000 2.553 110 G HA2 0.090 4.050 3.960 0.000 0.000 0.278 110 G HA3 0.090 4.050 3.960 0.000 0.000 0.278 110 G C -1.524 173.361 174.900 -0.024 0.000 1.349 110 G CA -1.064 44.026 45.100 -0.018 0.000 1.037 110 G HN -0.033 nan 8.290 nan 0.000 0.508 111 P HA -0.066 nan 4.420 nan 0.000 0.223 111 P C 1.878 179.163 177.300 -0.024 0.000 1.151 111 P CA 0.333 63.417 63.100 -0.026 0.000 0.787 111 P CB 0.231 31.916 31.700 -0.024 0.000 0.788 112 L N 1.008 122.216 121.223 -0.026 0.000 2.007 112 L HA 0.094 4.434 4.340 0.000 0.000 0.205 112 L C 2.571 179.429 176.870 -0.019 0.000 1.073 112 L CA 2.418 57.239 54.840 -0.031 0.000 0.744 112 L CB -2.009 40.023 42.059 -0.046 0.000 0.898 112 L HN -0.012 nan 8.230 nan 0.000 0.435 113 G N -0.431 108.364 108.800 -0.008 0.000 2.556 113 G HA2 -0.385 3.575 3.960 0.000 0.000 0.220 113 G HA3 -0.385 3.575 3.960 0.000 0.000 0.220 113 G C 1.842 176.756 174.900 0.023 0.000 1.156 113 G CA 1.141 46.249 45.100 0.012 0.000 0.766 113 G HN 0.405 nan 8.290 nan 0.000 0.583 114 R N -0.209 120.289 120.500 -0.002 0.000 2.097 114 R HA -0.118 4.222 4.340 0.000 0.000 0.236 114 R C 2.723 179.044 176.300 0.035 0.000 1.135 114 R CA 1.820 57.915 56.100 -0.008 0.000 0.934 114 R CB -0.350 29.925 30.300 -0.041 0.000 0.846 114 R HN 0.360 nan 8.270 nan 0.000 0.431 115 R N 0.568 121.071 120.500 0.006 0.000 2.133 115 R HA -0.173 4.167 4.340 0.000 0.000 0.247 115 R C 2.106 178.390 176.300 -0.027 0.000 1.151 115 R CA 1.548 57.645 56.100 -0.005 0.000 0.971 115 R CB -0.233 30.053 30.300 -0.023 0.000 0.866 115 R HN 0.250 nan 8.270 nan 0.000 0.447 116 L N -0.840 120.368 121.223 -0.024 0.000 2.044 116 L HA -0.118 4.222 4.340 0.000 0.000 0.205 116 L C 2.292 179.128 176.870 -0.057 0.000 1.075 116 L CA 1.113 55.906 54.840 -0.077 0.000 0.747 116 L CB -0.638 41.394 42.059 -0.045 0.000 0.903 116 L HN 0.209 nan 8.230 nan 0.000 0.435 117 F N 1.573 121.455 119.950 -0.114 0.000 2.184 117 F HA -0.296 4.231 4.527 0.000 0.000 0.301 117 F C 2.362 178.090 175.800 -0.119 0.000 1.076 117 F CA 1.647 59.581 58.000 -0.110 0.000 1.295 117 F CB -0.092 38.855 39.000 -0.088 0.000 1.026 117 F HN -0.056 nan 8.300 nan 0.000 0.494 118 K N -0.118 120.359 120.400 0.128 0.000 2.147 118 K HA -0.120 4.200 4.320 0.000 0.000 0.205 118 K C 1.870 178.403 176.600 -0.111 0.000 1.049 118 K CA 1.163 57.480 56.287 0.051 0.000 0.936 118 K CB -0.226 32.314 32.500 0.067 0.000 0.722 118 K HN 0.248 nan 8.250 nan 0.000 0.446 119 R N 0.651 120.996 120.500 -0.259 0.000 2.316 119 R HA 0.031 4.371 4.340 0.000 0.000 0.202 119 R C 0.401 176.461 176.300 -0.400 0.000 1.029 119 R CA 0.246 56.053 56.100 -0.488 0.000 1.018 119 R CB -0.161 29.637 30.300 -0.835 0.000 0.888 119 R HN 0.110 nan 8.270 nan 0.000 0.471 120 L N 1.969 122.958 121.223 -0.390 0.000 2.260 120 L HA 0.267 4.607 4.340 0.000 0.000 0.289 120 L C -0.631 176.027 176.870 -0.353 0.000 1.057 120 L CA -0.174 54.424 54.840 -0.404 0.000 0.811 120 L CB 1.080 42.793 42.059 -0.576 0.000 1.184 120 L HN -0.276 nan 8.230 nan 0.000 0.429 121 K N 4.403 124.664 120.400 -0.231 0.000 2.473 121 K HA 0.424 4.744 4.320 0.000 0.000 0.246 121 K C -1.240 175.212 176.600 -0.247 0.000 1.011 121 K CA -0.330 55.836 56.287 -0.200 0.000 0.984 121 K CB 0.976 33.542 32.500 0.110 0.000 1.250 121 K HN 0.403 nan 8.250 nan 0.000 0.454 122 V N 5.183 124.822 119.914 -0.458 0.000 2.472 122 V HA 0.499 4.619 4.120 0.000 0.000 0.290 122 V C -0.962 174.796 176.094 -0.559 0.000 1.037 122 V CA -0.585 61.516 62.300 -0.331 0.000 0.908 122 V CB 0.929 32.600 31.823 -0.253 0.000 0.985 122 V HN 0.553 nan 8.190 nan 0.000 0.454 123 Y N 1.728 122.010 120.300 -0.030 0.000 2.492 123 Y HA 0.615 5.165 4.550 0.000 0.000 0.346 123 Y C 0.380 176.283 175.900 0.005 0.000 0.997 123 Y CA -0.919 57.173 58.100 -0.013 0.000 1.025 123 Y CB 1.896 40.354 38.460 -0.004 0.000 1.263 123 Y HN 0.616 nan 8.280 nan 0.000 0.454 124 A N 2.460 125.371 122.820 0.151 0.000 2.785 124 A HA 0.454 4.774 4.320 0.000 0.000 0.294 124 A C 0.850 178.496 177.584 0.103 0.000 1.597 124 A CA 0.508 52.605 52.037 0.100 0.000 1.283 124 A CB -1.192 17.852 19.000 0.073 0.000 1.088 124 A HN 0.918 nan 8.150 nan 0.000 0.568 125 G N 2.525 111.387 108.800 0.103 0.000 2.486 125 G HA2 0.450 4.410 3.960 0.000 0.000 0.272 125 G HA3 0.450 4.410 3.960 0.000 0.000 0.272 125 G C -1.623 173.303 174.900 0.043 0.000 1.426 125 G CA -0.707 44.442 45.100 0.082 0.000 1.058 125 G HN 0.505 nan 8.290 nan 0.000 0.531 126 P HA 0.209 nan 4.420 nan 0.000 0.342 126 P C -0.822 176.462 177.300 -0.026 0.000 1.369 126 P CA -0.194 62.918 63.100 0.019 0.000 0.800 126 P CB 0.051 31.753 31.700 0.003 0.000 1.884 127 D N -1.715 118.625 120.400 -0.100 0.000 7.535 127 D HA -0.132 4.508 4.640 0.000 0.000 0.259 127 D C 0.384 176.498 176.300 -0.310 0.000 2.071 127 D CA 0.718 54.569 54.000 -0.248 0.000 1.897 127 D CB -0.983 39.717 40.800 -0.168 0.000 0.821 127 D HN 0.586 nan 8.370 nan 0.000 0.521 128 H N 0.883 119.781 119.070 -0.286 0.000 2.592 128 H HA 0.230 4.786 4.556 0.000 0.000 0.279 128 H C -2.100 172.957 175.328 -0.453 0.000 1.089 128 H CA -0.964 54.654 56.048 -0.717 0.000 1.150 128 H CB -0.334 29.110 29.762 -0.530 0.000 1.575 128 H HN 0.208 nan 8.280 nan 0.000 0.547 129 P HA -0.209 nan 4.420 nan 0.000 0.055 129 P C 0.384 177.729 177.300 0.075 0.000 0.646 129 P CA 1.357 64.381 63.100 -0.127 0.000 1.019 129 P CB -0.965 30.666 31.700 -0.114 0.000 1.716 130 H N -0.919 118.178 119.070 0.046 0.000 3.881 130 H HA 0.168 4.724 4.556 0.000 0.000 0.266 130 H C -0.081 175.267 175.328 0.034 0.000 1.153 130 H CA -0.218 55.860 56.048 0.049 0.000 1.181 130 H CB -0.017 29.799 29.762 0.091 0.000 1.555 130 H HN 0.223 nan 8.280 nan 0.000 0.800 131 Q N 0.796 120.712 119.800 0.193 0.000 2.267 131 Q HA 0.596 4.936 4.340 0.000 0.000 0.255 131 Q C 0.384 176.279 176.000 -0.174 0.000 0.923 131 Q CA 0.265 55.951 55.803 -0.195 0.000 0.925 131 Q CB 1.509 30.216 28.738 -0.052 0.000 1.195 131 Q HN 0.393 nan 8.270 nan 0.000 0.417 132 A N 3.762 126.360 122.820 -0.370 0.000 2.063 132 A HA 0.038 4.358 4.320 0.000 0.000 0.211 132 A C 0.562 178.015 177.584 -0.218 0.000 1.177 132 A CA 0.348 52.226 52.037 -0.265 0.000 0.759 132 A CB 0.409 19.220 19.000 -0.314 0.000 0.857 132 A HN 0.708 nan 8.150 nan 0.000 0.468 133 Q N 1.033 120.665 119.800 -0.280 0.000 2.771 133 Q HA 0.266 4.606 4.340 0.000 0.000 0.247 133 Q C -1.029 174.951 176.000 -0.032 0.000 0.986 133 Q CA -0.611 55.107 55.803 -0.141 0.000 0.713 133 Q CB 0.538 29.185 28.738 -0.152 0.000 1.241 133 Q HN 0.597 nan 8.270 nan 0.000 0.488 134 R N 2.229 122.745 120.500 0.027 0.000 2.220 134 R HA 0.423 4.763 4.340 0.000 0.000 0.340 134 R C -2.443 173.908 176.300 0.085 0.000 1.076 134 R CA -1.408 54.743 56.100 0.085 0.000 0.920 134 R CB 0.352 30.747 30.300 0.158 0.000 1.062 134 R HN 0.170 nan 8.270 nan 0.000 0.469 135 P HA 0.145 nan 4.420 nan 0.000 0.212 135 P C -1.047 176.303 177.300 0.084 0.000 1.860 135 P CA -0.577 62.577 63.100 0.090 0.000 1.135 135 P CB 0.965 32.730 31.700 0.108 0.000 1.801 136 E N 2.513 122.758 120.200 0.075 0.000 2.606 136 E HA -0.072 4.278 4.350 0.000 0.000 0.248 136 E C -0.267 176.366 176.600 0.055 0.000 1.005 136 E CA 0.227 56.667 56.400 0.068 0.000 0.946 136 E CB 0.418 30.156 29.700 0.064 0.000 0.928 136 E HN 0.002 nan 8.360 nan 0.000 0.494 137 K N 4.679 125.108 120.400 0.048 0.000 2.185 137 K HA 0.298 4.618 4.320 0.000 0.000 0.269 137 K C -1.090 175.526 176.600 0.026 0.000 0.987 137 K CA -0.455 55.852 56.287 0.035 0.000 0.865 137 K CB 0.782 33.297 32.500 0.024 0.000 1.090 137 K HN 0.404 nan 8.250 nan 0.000 0.450 138 L N 3.739 124.976 121.223 0.023 0.000 2.264 138 L HA 0.665 5.005 4.340 0.000 0.000 0.289 138 L C 0.353 177.230 176.870 0.011 0.000 1.044 138 L CA 0.150 55.002 54.840 0.019 0.000 0.807 138 L CB 1.111 43.182 42.059 0.020 0.000 1.192 138 L HN 0.932 nan 8.230 nan 0.000 0.425 139 E N 0.000 120.204 120.200 0.007 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440