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 1w29_1_A DATA FIRST_RESID 15 DATA SEQUENCE ASGVRLAIVA SSWHGKICDA LLDGARKVAA GCGLDDPTVV RVLGAIEIPV DATA SEQUENCE VAQELARNHD AVVALGVVIR GQTPHFDYVC DAVTQGLTRV SLDSSTPIAN DATA SEQUENCE GVLTTNTEEQ ALDRAGLPTS AEDKGAQATV AALATALTLR ELRAHS 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.585 177.584 0.002 0.000 1.274 15 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 15 A CB 0.000 19.000 19.000 0.001 0.000 0.831 16 S N -0.410 115.291 115.700 0.000 0.000 2.419 16 S HA -0.017 4.453 4.470 0.000 0.000 0.235 16 S C 1.598 176.200 174.600 0.005 0.000 1.019 16 S CA 2.208 60.410 58.200 0.003 0.000 0.982 16 S CB -0.259 62.941 63.200 0.001 0.000 0.789 16 S HN 1.407 nan 8.310 nan 0.000 0.490 17 G N 0.369 109.170 108.800 0.002 0.000 3.126 17 G HA2 0.388 4.348 3.960 0.000 0.000 0.224 17 G HA3 0.388 4.348 3.960 0.000 0.000 0.224 17 G C 0.125 175.029 174.900 0.006 0.000 1.142 17 G CA -0.100 45.001 45.100 0.002 0.000 0.759 17 G HN 0.412 nan 8.290 nan 0.000 0.550 18 V N 1.201 121.121 119.914 0.011 0.000 2.655 18 V HA 0.204 4.324 4.120 0.000 0.000 0.300 18 V C 0.319 176.436 176.094 0.038 0.000 1.044 18 V CA -0.081 62.232 62.300 0.020 0.000 1.095 18 V CB 0.853 32.687 31.823 0.018 0.000 0.952 18 V HN 0.246 nan 8.190 nan 0.000 0.485 19 R N 3.995 124.529 120.500 0.057 0.000 2.246 19 R HA 0.555 4.895 4.340 0.000 0.000 0.332 19 R C -1.000 175.410 176.300 0.182 0.000 0.974 19 R CA -0.695 55.472 56.100 0.112 0.000 0.837 19 R CB 1.273 31.609 30.300 0.061 0.000 1.145 19 R HN 0.489 nan 8.270 nan 0.000 0.467 20 L N 2.157 123.477 121.223 0.160 0.000 2.334 20 L HA 0.741 5.082 4.340 0.000 0.000 0.276 20 L C -0.990 175.822 176.870 -0.096 0.000 1.014 20 L CA -0.393 54.476 54.840 0.048 0.000 0.815 20 L CB 1.923 43.992 42.059 0.015 0.000 1.268 20 L HN 0.728 nan 8.230 nan 0.000 0.428 21 A N 5.259 127.909 122.820 -0.285 0.000 2.401 21 A HA 0.876 5.197 4.320 0.000 0.000 0.310 21 A C -1.230 176.237 177.584 -0.195 0.000 1.075 21 A CA -0.480 51.299 52.037 -0.430 0.000 0.746 21 A CB 1.104 19.610 19.000 -0.824 0.000 1.277 21 A HN 0.625 nan 8.150 nan 0.000 0.425 22 I N 1.379 121.865 120.570 -0.140 0.000 2.499 22 I HA 0.464 4.635 4.170 0.000 0.000 0.288 22 I C -0.811 175.270 176.117 -0.060 0.000 1.048 22 I CA -0.873 60.381 61.300 -0.076 0.000 1.062 22 I CB 2.084 40.057 38.000 -0.045 0.000 1.238 22 I HN 0.387 nan 8.210 nan 0.000 0.426 23 V N 6.206 126.093 119.914 -0.044 0.000 2.409 23 V HA 0.869 4.989 4.120 0.000 0.000 0.291 23 V C -0.451 175.639 176.094 -0.007 0.000 1.020 23 V CA -0.119 62.166 62.300 -0.025 0.000 0.848 23 V CB 1.440 33.247 31.823 -0.027 0.000 0.990 23 V HN 0.811 nan 8.190 nan 0.000 0.430 24 A N 5.353 128.177 122.820 0.007 0.000 2.304 24 A HA 0.813 5.133 4.320 0.000 0.000 0.314 24 A C 0.227 177.835 177.584 0.040 0.000 1.187 24 A CA -0.033 52.018 52.037 0.023 0.000 0.810 24 A CB 1.356 20.371 19.000 0.025 0.000 1.183 24 A HN 1.384 nan 8.150 nan 0.000 0.487 25 S N 1.733 117.466 115.700 0.055 0.000 2.626 25 S HA 0.442 4.912 4.470 0.000 0.000 0.257 25 S C 0.688 175.361 174.600 0.121 0.000 1.288 25 S CA 0.390 58.641 58.200 0.086 0.000 0.980 25 S CB 1.109 64.358 63.200 0.082 0.000 0.975 25 S HN 0.658 nan 8.310 nan 0.000 0.577 26 S N -1.635 114.170 115.700 0.175 0.000 2.628 26 S HA 0.215 4.685 4.470 0.000 0.000 0.246 26 S C -0.506 174.201 174.600 0.179 0.000 1.062 26 S CA -0.590 57.701 58.200 0.152 0.000 1.028 26 S CB -0.199 63.065 63.200 0.106 0.000 0.985 26 S HN 0.682 nan 8.310 nan 0.000 0.551 27 W N 4.939 126.242 121.300 0.004 0.000 2.343 27 W HA 0.127 4.786 4.660 -0.001 0.000 0.337 27 W C 0.512 177.031 176.519 0.000 0.000 1.320 27 W CA 0.948 58.251 57.345 -0.071 0.000 1.290 27 W CB -0.324 29.119 29.460 -0.029 0.000 1.206 27 W HN 0.389 nan 8.180 nan 0.000 0.565 28 H N 1.804 120.935 119.070 0.102 0.000 2.905 28 H HA -0.165 4.391 4.556 0.000 0.000 0.331 28 H C 1.219 176.580 175.328 0.055 0.000 1.078 28 H CA 0.583 56.671 56.048 0.067 0.000 1.084 28 H CB -1.422 28.413 29.762 0.123 0.000 1.617 28 H HN 0.830 nan 8.280 nan 0.000 0.383 29 G N 1.507 110.348 108.800 0.068 0.000 2.422 29 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 29 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 29 G C 1.610 176.544 174.900 0.057 0.000 1.146 29 G CA 1.023 46.152 45.100 0.049 0.000 0.769 29 G HN 0.477 nan 8.290 nan 0.000 0.547 30 K N -0.126 120.308 120.400 0.057 0.000 2.097 30 K HA 0.095 4.415 4.320 0.000 0.000 0.205 30 K C 2.437 179.069 176.600 0.053 0.000 1.050 30 K CA 0.766 57.080 56.287 0.046 0.000 0.938 30 K CB -0.187 32.336 32.500 0.038 0.000 0.718 30 K HN 0.379 nan 8.250 nan 0.000 0.442 31 I N 0.212 120.828 120.570 0.076 0.000 2.286 31 I HA -0.305 3.865 4.170 0.000 0.000 0.245 31 I C 2.289 178.445 176.117 0.066 0.000 1.104 31 I CA 0.621 61.961 61.300 0.066 0.000 1.397 31 I CB -0.268 37.774 38.000 0.071 0.000 1.072 31 I HN 0.279 nan 8.210 nan 0.000 0.417 32 C N 0.822 120.174 119.300 0.088 0.000 2.436 32 C HA -0.158 4.303 4.460 0.000 0.000 0.277 32 C C 2.468 177.489 174.990 0.051 0.000 1.241 32 C CA 0.741 59.805 59.018 0.077 0.000 1.721 32 C CB -0.996 26.802 27.740 0.098 0.000 2.043 32 C HN 0.506 nan 8.230 nan 0.000 0.472 33 D N 1.067 121.495 120.400 0.047 0.000 2.133 33 D HA -0.125 4.515 4.640 0.000 0.000 0.195 33 D C 2.236 178.551 176.300 0.026 0.000 0.997 33 D CA 1.863 55.882 54.000 0.032 0.000 0.840 33 D CB -0.491 40.325 40.800 0.027 0.000 0.947 33 D HN 0.528 nan 8.370 nan 0.000 0.452 34 A N 0.228 123.065 122.820 0.028 0.000 1.873 34 A HA -0.088 4.232 4.320 0.000 0.000 0.215 34 A C 2.366 179.962 177.584 0.020 0.000 1.186 34 A CA 0.883 52.933 52.037 0.022 0.000 0.616 34 A CB -0.754 18.260 19.000 0.022 0.000 0.823 34 A HN 0.218 nan 8.150 nan 0.000 0.442 35 L N -0.943 120.294 121.223 0.025 0.000 2.093 35 L HA -0.139 4.201 4.340 0.000 0.000 0.208 35 L C 2.514 179.393 176.870 0.016 0.000 1.085 35 L CA 0.971 55.823 54.840 0.020 0.000 0.755 35 L CB -0.465 41.609 42.059 0.025 0.000 0.904 35 L HN 0.476 nan 8.230 nan 0.000 0.435 36 L N 0.117 121.351 121.223 0.019 0.000 2.056 36 L HA -0.214 4.126 4.340 0.000 0.000 0.207 36 L C 1.976 178.852 176.870 0.010 0.000 1.078 36 L CA 1.913 56.761 54.840 0.013 0.000 0.749 36 L CB -0.547 41.522 42.059 0.017 0.000 0.901 36 L HN 0.185 nan 8.230 nan 0.000 0.433 37 D N -0.908 119.499 120.400 0.012 0.000 2.144 37 D HA -0.133 4.507 4.640 0.000 0.000 0.199 37 D C 2.142 178.446 176.300 0.007 0.000 0.984 37 D CA 1.369 55.375 54.000 0.009 0.000 0.834 37 D CB -0.302 40.505 40.800 0.011 0.000 0.955 37 D HN 0.439 nan 8.370 nan 0.000 0.465 38 G N 0.038 108.843 108.800 0.008 0.000 2.404 38 G HA2 -0.132 3.828 3.960 0.000 0.000 0.215 38 G HA3 -0.132 3.828 3.960 0.000 0.000 0.215 38 G C 1.715 176.617 174.900 0.004 0.000 1.174 38 G CA 1.018 46.122 45.100 0.006 0.000 0.780 38 G HN 0.403 nan 8.290 nan 0.000 0.537 39 A N 1.073 123.895 122.820 0.003 0.000 1.859 39 A HA -0.120 4.200 4.320 0.000 0.000 0.217 39 A C 2.416 180.000 177.584 -0.001 0.000 1.198 39 A CA 1.889 53.925 52.037 -0.000 0.000 0.629 39 A CB -0.526 18.472 19.000 -0.003 0.000 0.830 39 A HN 0.345 nan 8.150 nan 0.000 0.446 40 R N -0.570 119.930 120.500 0.001 0.000 2.152 40 R HA -0.092 4.248 4.340 0.000 0.000 0.232 40 R C 2.119 178.421 176.300 0.003 0.000 1.117 40 R CA 1.533 57.634 56.100 0.001 0.000 0.981 40 R CB -0.205 30.096 30.300 0.003 0.000 0.870 40 R HN 0.537 nan 8.270 nan 0.000 0.451 41 K N -0.113 120.289 120.400 0.003 0.000 2.167 41 K HA -0.015 4.305 4.320 0.000 0.000 0.203 41 K C 1.964 178.566 176.600 0.003 0.000 1.052 41 K CA 0.739 57.028 56.287 0.003 0.000 0.956 41 K CB 0.214 32.716 32.500 0.004 0.000 0.735 41 K HN -0.011 nan 8.250 nan 0.000 0.451 42 V N 1.401 121.316 119.914 0.002 0.000 2.323 42 V HA -0.210 3.910 4.120 0.000 0.000 0.244 42 V C 2.341 178.436 176.094 0.002 0.000 1.041 42 V CA 1.953 64.254 62.300 0.002 0.000 1.025 42 V CB -0.570 31.254 31.823 0.001 0.000 0.656 42 V HN 0.308 nan 8.190 nan 0.000 0.451 43 A N 0.264 123.085 122.820 0.002 0.000 1.892 43 A HA -0.233 4.087 4.320 0.000 0.000 0.218 43 A C 2.407 179.994 177.584 0.004 0.000 1.188 43 A CA 2.545 54.583 52.037 0.003 0.000 0.631 43 A CB -0.899 18.102 19.000 0.002 0.000 0.822 43 A HN 0.595 nan 8.150 nan 0.000 0.447 44 A N -0.830 121.993 122.820 0.004 0.000 1.930 44 A HA 0.183 4.503 4.320 0.000 0.000 0.217 44 A C 2.346 179.932 177.584 0.004 0.000 1.175 44 A CA 1.723 53.763 52.037 0.005 0.000 0.627 44 A CB -1.261 17.742 19.000 0.005 0.000 0.815 44 A HN 0.837 nan 8.150 nan 0.000 0.443 45 G N -1.654 107.148 108.800 0.003 0.000 2.559 45 G HA2 -0.048 3.912 3.960 0.000 0.000 0.216 45 G HA3 -0.048 3.912 3.960 0.000 0.000 0.216 45 G C 0.785 175.686 174.900 0.002 0.000 1.126 45 G CA 1.228 46.330 45.100 0.002 0.000 0.778 45 G HN 0.519 nan 8.290 nan 0.000 0.543 46 C N 0.555 119.856 119.300 0.002 0.000 2.548 46 C HA 0.625 5.086 4.460 0.000 0.000 0.297 46 C C 1.835 176.827 174.990 0.003 0.000 1.422 46 C CA -0.493 58.527 59.018 0.002 0.000 1.785 46 C CB -0.847 26.894 27.740 0.002 0.000 2.593 46 C HN 0.698 nan 8.230 nan 0.000 0.545 47 G N 0.909 109.711 108.800 0.003 0.000 2.179 47 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 47 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 47 G C -0.209 174.695 174.900 0.007 0.000 0.977 47 G CA -0.157 44.945 45.100 0.004 0.000 0.641 47 G HN 0.404 nan 8.290 nan 0.000 0.533 48 L N 1.883 123.111 121.223 0.008 0.000 2.288 48 L HA 0.470 4.810 4.340 0.000 0.000 0.283 48 L C 0.978 177.855 176.870 0.011 0.000 1.072 48 L CA -0.439 54.408 54.840 0.012 0.000 0.862 48 L CB 0.961 43.029 42.059 0.014 0.000 1.245 48 L HN 0.019 nan 8.230 nan 0.000 0.432 49 D N 0.551 120.958 120.400 0.012 0.000 2.149 49 D HA -0.098 4.543 4.640 0.000 0.000 0.201 49 D C 0.668 176.977 176.300 0.014 0.000 0.972 49 D CA 1.337 55.344 54.000 0.011 0.000 0.835 49 D CB 0.398 41.204 40.800 0.010 0.000 0.966 49 D HN 0.401 nan 8.370 nan 0.000 0.476 50 D N 0.342 120.753 120.400 0.019 0.000 2.749 50 D HA 0.129 4.769 4.640 0.000 0.000 0.338 50 D C -2.369 173.951 176.300 0.033 0.000 1.236 50 D CA -1.538 52.476 54.000 0.023 0.000 0.845 50 D CB 0.630 41.444 40.800 0.024 0.000 1.080 50 D HN -0.002 nan 8.370 nan 0.000 0.497 51 P HA 0.041 nan 4.420 nan 0.000 0.267 51 P C -0.106 177.206 177.300 0.019 0.000 1.201 51 P CA -0.063 63.050 63.100 0.023 0.000 0.775 51 P CB 0.570 32.269 31.700 -0.001 0.000 0.854 52 T N 1.577 116.137 114.554 0.010 0.000 2.752 52 T HA 0.246 4.597 4.350 0.000 0.000 0.295 52 T C 0.170 174.836 174.700 -0.056 0.000 0.923 52 T CA -0.147 61.952 62.100 -0.001 0.000 1.112 52 T CB 0.083 68.963 68.868 0.021 0.000 0.884 52 T HN 0.096 nan 8.240 nan 0.000 0.525 53 V N 5.368 125.268 119.914 -0.023 0.000 2.409 53 V HA 0.481 4.601 4.120 0.000 0.000 0.291 53 V C -0.127 175.959 176.094 -0.013 0.000 1.020 53 V CA -0.676 61.610 62.300 -0.024 0.000 0.848 53 V CB 1.631 33.449 31.823 -0.009 0.000 0.990 53 V HN 0.683 nan 8.190 nan 0.000 0.430 54 V N 5.441 125.345 119.914 -0.017 0.000 2.604 54 V HA 0.670 4.790 4.120 0.000 0.000 0.305 54 V C -0.332 175.764 176.094 0.003 0.000 1.043 54 V CA -1.028 61.270 62.300 -0.004 0.000 0.888 54 V CB 2.238 34.057 31.823 -0.007 0.000 0.995 54 V HN 0.729 nan 8.190 nan 0.000 0.429 55 R N 2.469 122.977 120.500 0.013 0.000 2.474 55 R HA 0.801 5.141 4.340 0.000 0.000 0.295 55 R C -0.482 175.835 176.300 0.028 0.000 0.980 55 R CA -0.516 55.598 56.100 0.023 0.000 0.934 55 R CB 1.838 32.155 30.300 0.028 0.000 1.101 55 R HN 0.739 nan 8.270 nan 0.000 0.469 56 V N -0.539 119.398 119.914 0.037 0.000 3.126 56 V HA 0.411 4.531 4.120 0.000 0.000 0.314 56 V C 1.004 177.142 176.094 0.074 0.000 1.138 56 V CA -0.976 61.351 62.300 0.044 0.000 1.034 56 V CB 1.781 33.623 31.823 0.031 0.000 1.075 56 V HN 0.600 nan 8.190 nan 0.000 0.442 57 L N 1.967 123.245 121.223 0.092 0.000 1.973 57 L HA 0.491 4.831 4.340 0.000 0.000 0.208 57 L C 1.263 178.265 176.870 0.219 0.000 1.073 57 L CA 2.458 57.398 54.840 0.166 0.000 0.746 57 L CB -0.446 41.721 42.059 0.179 0.000 0.891 57 L HN 1.062 nan 8.230 nan 0.000 0.433 58 G N -3.408 105.447 108.800 0.092 0.000 2.473 58 G HA2 0.468 4.428 3.960 0.000 0.000 0.321 58 G HA3 0.468 4.428 3.960 0.000 0.000 0.321 58 G C 0.566 175.423 174.900 -0.071 0.000 1.200 58 G CA -0.068 44.987 45.100 -0.075 0.000 0.963 58 G HN 0.423 nan 8.290 nan 0.000 0.483 59 A N 0.572 123.327 122.820 -0.109 0.000 1.940 59 A HA -0.156 4.164 4.320 0.000 0.000 0.221 59 A C 2.173 179.710 177.584 -0.079 0.000 1.190 59 A CA 1.621 53.610 52.037 -0.079 0.000 0.647 59 A CB -0.520 18.417 19.000 -0.105 0.000 0.821 59 A HN 0.616 nan 8.150 nan 0.000 0.457 60 I N -0.961 119.546 120.570 -0.104 0.000 2.756 60 I HA -0.175 3.995 4.170 0.000 0.000 0.262 60 I C 1.978 178.066 176.117 -0.049 0.000 1.225 60 I CA 1.347 62.599 61.300 -0.081 0.000 1.472 60 I CB -0.457 37.489 38.000 -0.090 0.000 1.094 60 I HN 0.340 nan 8.210 nan 0.000 0.454 61 E N 0.802 120.980 120.200 -0.037 0.000 2.371 61 E HA 0.003 4.353 4.350 0.000 0.000 0.194 61 E C 2.100 178.693 176.600 -0.013 0.000 1.012 61 E CA 0.320 56.710 56.400 -0.015 0.000 0.860 61 E CB 0.020 29.720 29.700 0.000 0.000 0.811 61 E HN 0.407 nan 8.360 nan 0.000 0.502 62 I N 1.298 121.857 120.570 -0.019 0.000 2.091 62 I HA -0.257 3.913 4.170 0.000 0.000 0.239 62 I C -0.754 175.353 176.117 -0.017 0.000 1.061 62 I CA 1.410 62.700 61.300 -0.016 0.000 1.317 62 I CB -1.409 36.579 38.000 -0.020 0.000 1.031 62 I HN 0.127 nan 8.210 nan 0.000 0.401 63 P HA -0.168 nan 4.420 nan 0.000 0.215 63 P C 1.974 179.267 177.300 -0.011 0.000 1.157 63 P CA 1.204 64.293 63.100 -0.018 0.000 0.868 63 P CB 0.001 31.686 31.700 -0.024 0.000 0.788 64 V N -0.697 119.212 119.914 -0.009 0.000 2.759 64 V HA -0.145 3.975 4.120 0.000 0.000 0.256 64 V C 2.012 178.107 176.094 0.001 0.000 1.080 64 V CA 1.585 63.883 62.300 -0.003 0.000 1.101 64 V CB -0.689 31.133 31.823 -0.002 0.000 0.698 64 V HN -0.091 nan 8.190 nan 0.000 0.477 65 V N 0.097 120.011 119.914 -0.000 0.000 2.446 65 V HA -0.044 4.076 4.120 0.000 0.000 0.244 65 V C 2.765 178.860 176.094 0.001 0.000 1.039 65 V CA 1.547 63.849 62.300 0.003 0.000 1.045 65 V CB -0.925 30.899 31.823 0.001 0.000 0.681 65 V HN 0.589 nan 8.190 nan 0.000 0.459 66 A N -0.120 122.697 122.820 -0.006 0.000 1.927 66 A HA -0.382 3.938 4.320 0.000 0.000 0.220 66 A C 2.265 179.853 177.584 0.006 0.000 1.185 66 A CA 2.594 54.627 52.037 -0.008 0.000 0.639 66 A CB -0.674 18.319 19.000 -0.012 0.000 0.820 66 A HN 0.640 nan 8.150 nan 0.000 0.451 67 Q N -0.885 118.919 119.800 0.007 0.000 2.124 67 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 67 Q C 1.979 177.994 176.000 0.025 0.000 0.977 67 Q CA 1.995 57.806 55.803 0.013 0.000 0.850 67 Q CB -0.168 28.574 28.738 0.007 0.000 0.901 67 Q HN 0.652 nan 8.270 nan 0.000 0.429 68 E N 0.539 120.755 120.200 0.026 0.000 2.072 68 E HA -0.119 4.232 4.350 0.000 0.000 0.191 68 E C 2.026 178.667 176.600 0.068 0.000 0.985 68 E CA 1.109 57.531 56.400 0.037 0.000 0.801 68 E CB -0.277 29.442 29.700 0.031 0.000 0.750 68 E HN 0.475 nan 8.360 nan 0.000 0.452 69 L N -0.114 121.153 121.223 0.074 0.000 2.083 69 L HA -0.097 4.243 4.340 0.000 0.000 0.209 69 L C 2.413 179.404 176.870 0.202 0.000 1.083 69 L CA 1.059 55.981 54.840 0.136 0.000 0.752 69 L CB -0.552 41.504 42.059 -0.006 0.000 0.899 69 L HN 0.180 nan 8.230 nan 0.000 0.433 70 A N 0.147 123.026 122.820 0.099 0.000 2.125 70 A HA -0.160 4.161 4.320 0.000 0.000 0.219 70 A C 2.274 179.905 177.584 0.078 0.000 1.156 70 A CA 1.088 53.177 52.037 0.087 0.000 0.671 70 A CB -0.480 18.547 19.000 0.045 0.000 0.794 70 A HN 0.385 nan 8.150 nan 0.000 0.459 71 R N -0.177 120.365 120.500 0.070 0.000 2.236 71 R HA -0.043 4.297 4.340 0.000 0.000 0.208 71 R C 0.347 176.648 176.300 0.002 0.000 1.036 71 R CA 1.303 57.423 56.100 0.032 0.000 1.001 71 R CB -0.253 30.061 30.300 0.023 0.000 0.896 71 R HN 0.944 nan 8.270 nan 0.000 0.464 72 N N -1.054 117.636 118.700 -0.017 0.000 2.545 72 N HA 0.092 4.832 4.740 0.000 0.000 0.283 72 N C -1.149 174.126 175.510 -0.391 0.000 1.596 72 N CA -0.500 52.451 53.050 -0.165 0.000 0.862 72 N CB 0.409 38.772 38.487 -0.206 0.000 1.422 72 N HN 0.035 nan 8.380 nan 0.000 0.489 73 H N -0.781 118.291 119.070 0.002 0.000 2.821 73 H HA 0.309 4.865 4.556 0.001 0.000 0.373 73 H C -0.227 175.102 175.328 0.002 0.000 1.165 73 H CA -0.888 55.161 56.048 0.002 0.000 1.154 73 H CB 1.671 31.434 29.762 0.002 0.000 1.765 73 H HN 0.038 nan 8.280 nan 0.000 0.549 74 D N 0.629 121.103 120.400 0.123 0.000 2.312 74 D HA 0.174 4.814 4.640 0.000 0.000 0.211 74 D C 0.230 176.566 176.300 0.061 0.000 0.964 74 D CA 0.925 54.965 54.000 0.068 0.000 0.877 74 D CB 0.466 41.293 40.800 0.046 0.000 0.924 74 D HN 0.514 nan 8.370 nan 0.000 0.515 75 A N -0.324 122.541 122.820 0.074 0.000 2.605 75 A HA 0.535 4.856 4.320 0.000 0.000 0.294 75 A C -1.530 176.057 177.584 0.004 0.000 1.062 75 A CA -0.624 51.433 52.037 0.034 0.000 0.682 75 A CB 1.555 20.566 19.000 0.019 0.000 1.278 75 A HN -0.111 nan 8.150 nan 0.000 0.410 76 V N 1.086 120.990 119.914 -0.016 0.000 2.577 76 V HA 0.511 4.631 4.120 0.000 0.000 0.303 76 V C -0.473 175.600 176.094 -0.036 0.000 1.042 76 V CA -0.661 61.609 62.300 -0.050 0.000 0.872 76 V CB 1.711 33.507 31.823 -0.044 0.000 0.998 76 V HN 0.767 nan 8.190 nan 0.000 0.423 77 V N 3.981 123.869 119.914 -0.043 0.000 2.383 77 V HA 0.661 4.781 4.120 0.000 0.000 0.275 77 V C 0.650 176.727 176.094 -0.027 0.000 1.036 77 V CA -0.351 61.931 62.300 -0.029 0.000 0.889 77 V CB 1.454 33.262 31.823 -0.025 0.000 0.985 77 V HN 0.998 nan 8.190 nan 0.000 0.459 78 A N 7.233 130.041 122.820 -0.020 0.000 2.289 78 A HA 0.825 5.145 4.320 0.000 0.000 0.298 78 A C -0.600 176.979 177.584 -0.008 0.000 1.208 78 A CA -0.326 51.702 52.037 -0.016 0.000 0.845 78 A CB 0.221 19.210 19.000 -0.019 0.000 1.125 78 A HN 0.808 nan 8.150 nan 0.000 0.517 79 L N 2.247 123.470 121.223 -0.001 0.000 2.401 79 L HA 0.891 5.231 4.340 0.000 0.000 0.266 79 L C 0.431 177.315 176.870 0.024 0.000 0.991 79 L CA -0.484 54.363 54.840 0.011 0.000 0.818 79 L CB 2.531 44.599 42.059 0.014 0.000 1.321 79 L HN 0.985 nan 8.230 nan 0.000 0.413 80 G N 1.018 109.839 108.800 0.035 0.000 2.322 80 G HA2 0.493 4.453 3.960 0.000 0.000 0.295 80 G HA3 0.493 4.453 3.960 0.000 0.000 0.295 80 G C -2.178 172.764 174.900 0.071 0.000 1.369 80 G CA -0.515 44.623 45.100 0.064 0.000 0.821 80 G HN 0.315 nan 8.290 nan 0.000 0.536 81 V N -0.072 119.916 119.914 0.124 0.000 2.569 81 V HA 0.650 4.770 4.120 0.000 0.000 0.301 81 V C -0.388 175.796 176.094 0.150 0.000 1.044 81 V CA -0.732 61.634 62.300 0.109 0.000 0.874 81 V CB 1.516 33.391 31.823 0.088 0.000 1.002 81 V HN 0.824 nan 8.190 nan 0.000 0.424 82 V N 5.946 125.921 119.914 0.101 0.000 2.409 82 V HA 0.580 4.700 4.120 0.000 0.000 0.291 82 V C -0.283 175.974 176.094 0.272 0.000 1.020 82 V CA -0.397 62.004 62.300 0.168 0.000 0.848 82 V CB 1.732 33.572 31.823 0.028 0.000 0.990 82 V HN 0.705 nan 8.190 nan 0.000 0.430 83 I N 3.905 124.629 120.570 0.256 0.000 2.474 83 I HA 0.548 4.718 4.170 0.000 0.000 0.294 83 I C 0.261 176.444 176.117 0.109 0.000 1.005 83 I CA -0.756 60.619 61.300 0.126 0.000 1.113 83 I CB 2.016 39.986 38.000 -0.050 0.000 1.289 83 I HN 0.582 nan 8.210 nan 0.000 0.436 84 R N 3.230 123.543 120.500 -0.312 0.000 2.490 84 R HA 0.473 4.813 4.340 0.000 0.000 0.280 84 R C 0.102 176.315 176.300 -0.145 0.000 1.077 84 R CA 0.074 55.847 56.100 -0.546 0.000 1.065 84 R CB 1.044 30.720 30.300 -1.040 0.000 1.003 84 R HN 0.916 nan 8.270 nan 0.000 0.470 85 G N 0.933 109.717 108.800 -0.027 0.000 3.039 85 G HA2 0.044 4.004 3.960 0.000 0.000 0.159 85 G HA3 0.044 4.004 3.960 0.000 0.000 0.159 85 G C -0.093 174.815 174.900 0.013 0.000 1.284 85 G CA -0.243 44.877 45.100 0.032 0.000 0.996 85 G HN 0.547 nan 8.290 nan 0.000 0.592 86 Q N -0.275 119.550 119.800 0.041 0.000 2.398 86 Q HA 0.115 4.455 4.340 0.000 0.000 0.204 86 Q C 1.355 177.384 176.000 0.049 0.000 0.932 86 Q CA 0.675 56.497 55.803 0.032 0.000 0.916 86 Q CB 0.200 28.957 28.738 0.033 0.000 1.024 86 Q HN 0.608 nan 8.270 nan 0.000 0.504 87 T N -2.947 111.656 114.554 0.082 0.000 2.949 87 T HA 0.411 4.761 4.350 0.000 0.000 0.287 87 T C -1.946 172.847 174.700 0.154 0.000 1.034 87 T CA -1.909 60.259 62.100 0.113 0.000 1.018 87 T CB 1.683 70.627 68.868 0.127 0.000 1.135 87 T HN -0.269 nan 8.240 nan 0.000 0.532 88 P HA -0.083 nan 4.420 nan 0.000 0.222 88 P C 1.073 178.540 177.300 0.279 0.000 1.142 88 P CA 1.095 64.325 63.100 0.216 0.000 0.788 88 P CB -0.183 31.694 31.700 0.296 0.000 0.767 89 H N -1.694 117.507 119.070 0.217 0.000 2.390 89 H HA -0.185 4.370 4.556 -0.002 0.000 0.298 89 H C 1.746 177.168 175.328 0.156 0.000 1.106 89 H CA 1.516 57.700 56.048 0.227 0.000 1.297 89 H CB -0.822 29.032 29.762 0.152 0.000 1.375 89 H HN 0.076 nan 8.280 nan 0.000 0.509 90 F N 1.532 121.521 119.950 0.064 0.000 2.063 90 F HA -0.322 4.205 4.527 0.000 0.000 0.298 90 F C 1.919 177.616 175.800 -0.172 0.000 1.109 90 F CA 2.172 60.148 58.000 -0.039 0.000 1.212 90 F CB -0.353 38.640 39.000 -0.011 0.000 0.973 90 F HN 0.241 nan 8.300 nan 0.000 0.480 91 D N -0.417 119.855 120.400 -0.213 0.000 2.116 91 D HA -0.260 4.380 4.640 0.000 0.000 0.193 91 D C 2.059 177.937 176.300 -0.704 0.000 0.998 91 D CA 2.091 55.765 54.000 -0.543 0.000 0.836 91 D CB -1.004 39.405 40.800 -0.652 0.000 0.951 91 D HN 0.432 nan 8.370 nan 0.000 0.449 92 Y N 0.560 120.728 120.300 -0.221 0.000 2.457 92 Y HA 0.000 4.552 4.550 0.003 0.000 0.292 92 Y C 2.505 178.211 175.900 -0.323 0.000 1.125 92 Y CA -0.012 57.934 58.100 -0.257 0.000 1.254 92 Y CB -0.532 37.776 38.460 -0.253 0.000 1.012 92 Y HN -0.166 nan 8.280 nan 0.000 0.555 93 V N -1.451 118.267 119.914 -0.328 0.000 2.307 93 V HA -0.291 3.829 4.120 0.000 0.000 0.245 93 V C 2.228 178.145 176.094 -0.296 0.000 1.045 93 V CA 1.744 63.862 62.300 -0.304 0.000 1.024 93 V CB -0.793 30.857 31.823 -0.288 0.000 0.651 93 V HN 0.511 nan 8.190 nan 0.000 0.449 94 C N -0.075 118.972 119.300 -0.421 0.000 2.446 94 C HA -0.121 4.339 4.460 0.000 0.000 0.277 94 C C 2.505 177.350 174.990 -0.242 0.000 1.275 94 C CA 0.629 59.421 59.018 -0.377 0.000 1.727 94 C CB -1.035 26.372 27.740 -0.555 0.000 2.010 94 C HN 0.582 nan 8.230 nan 0.000 0.486 95 D N 1.185 121.448 120.400 -0.229 0.000 2.104 95 D HA -0.094 4.546 4.640 0.000 0.000 0.194 95 D C 2.301 178.545 176.300 -0.093 0.000 0.994 95 D CA 1.807 55.726 54.000 -0.135 0.000 0.830 95 D CB -0.539 40.205 40.800 -0.094 0.000 0.959 95 D HN 0.479 nan 8.370 nan 0.000 0.452 96 A N 0.427 123.190 122.820 -0.094 0.000 1.865 96 A HA -0.176 4.144 4.320 0.000 0.000 0.217 96 A C 2.547 180.085 177.584 -0.078 0.000 1.191 96 A CA 1.697 53.689 52.037 -0.074 0.000 0.623 96 A CB -0.952 17.999 19.000 -0.082 0.000 0.826 96 A HN 0.150 nan 8.150 nan 0.000 0.444 97 V N -0.414 119.440 119.914 -0.100 0.000 2.332 97 V HA -0.242 3.878 4.120 0.000 0.000 0.248 97 V C 2.762 178.813 176.094 -0.072 0.000 1.055 97 V CA 2.538 64.786 62.300 -0.087 0.000 1.038 97 V CB -1.229 30.531 31.823 -0.106 0.000 0.651 97 V HN 0.629 nan 8.190 nan 0.000 0.450 98 T N -0.685 113.820 114.554 -0.082 0.000 2.737 98 T HA -0.238 4.112 4.350 0.000 0.000 0.265 98 T C 1.954 176.625 174.700 -0.048 0.000 1.038 98 T CA 1.707 63.768 62.100 -0.065 0.000 1.144 98 T CB -0.240 68.584 68.868 -0.074 0.000 0.866 98 T HN 0.548 nan 8.240 nan 0.000 0.434 99 Q N 0.081 119.854 119.800 -0.046 0.000 2.124 99 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 99 Q C 2.642 178.624 176.000 -0.029 0.000 0.977 99 Q CA 1.322 57.105 55.803 -0.033 0.000 0.850 99 Q CB -0.379 28.341 28.738 -0.029 0.000 0.901 99 Q HN 0.581 nan 8.270 nan 0.000 0.429 100 G N 0.713 109.493 108.800 -0.034 0.000 2.404 100 G HA2 -0.191 3.769 3.960 0.000 0.000 0.215 100 G HA3 -0.191 3.769 3.960 0.000 0.000 0.215 100 G C 1.358 176.244 174.900 -0.024 0.000 1.174 100 G CA 0.431 45.514 45.100 -0.028 0.000 0.780 100 G HN 0.173 nan 8.290 nan 0.000 0.537 101 L N 0.393 121.599 121.223 -0.027 0.000 2.179 101 L HA -0.009 4.331 4.340 0.000 0.000 0.208 101 L C 3.124 179.983 176.870 -0.018 0.000 1.096 101 L CA 1.164 55.990 54.840 -0.023 0.000 0.779 101 L CB -0.643 41.400 42.059 -0.027 0.000 0.922 101 L HN 0.159 nan 8.230 nan 0.000 0.443 102 T N -0.421 114.120 114.554 -0.020 0.000 2.708 102 T HA -0.239 4.111 4.350 0.000 0.000 0.266 102 T C 1.990 176.682 174.700 -0.012 0.000 1.037 102 T CA 1.600 63.690 62.100 -0.016 0.000 1.146 102 T CB -0.197 68.660 68.868 -0.019 0.000 0.865 102 T HN 0.295 nan 8.240 nan 0.000 0.435 103 R N 0.742 121.234 120.500 -0.013 0.000 2.075 103 R HA -0.049 4.291 4.340 0.000 0.000 0.232 103 R C 2.271 178.567 176.300 -0.007 0.000 1.126 103 R CA 1.128 57.222 56.100 -0.010 0.000 0.963 103 R CB -0.582 29.712 30.300 -0.010 0.000 0.858 103 R HN 0.209 nan 8.270 nan 0.000 0.435 104 V N 1.315 121.225 119.914 -0.007 0.000 2.392 104 V HA -0.256 3.864 4.120 0.000 0.000 0.249 104 V C 2.464 178.558 176.094 -0.000 0.000 1.059 104 V CA 2.095 64.393 62.300 -0.003 0.000 1.051 104 V CB -0.334 31.486 31.823 -0.005 0.000 0.658 104 V HN 0.654 nan 8.190 nan 0.000 0.455 105 S N -0.275 115.424 115.700 -0.002 0.000 2.387 105 S HA -0.036 4.434 4.470 0.000 0.000 0.226 105 S C 1.901 176.503 174.600 0.002 0.000 1.026 105 S CA 1.163 59.363 58.200 0.001 0.000 0.972 105 S CB -0.423 62.776 63.200 -0.002 0.000 0.814 105 S HN 0.518 nan 8.310 nan 0.000 0.477 106 L N 0.997 122.220 121.223 -0.000 0.000 2.209 106 L HA 0.067 4.407 4.340 0.000 0.000 0.207 106 L C 2.220 179.091 176.870 0.002 0.000 1.094 106 L CA 0.935 55.775 54.840 0.001 0.000 0.790 106 L CB -0.573 41.485 42.059 -0.001 0.000 0.932 106 L HN 0.185 nan 8.230 nan 0.000 0.447 107 D N 0.062 120.462 120.400 0.001 0.000 2.117 107 D HA -0.160 4.480 4.640 0.000 0.000 0.197 107 D C 2.238 178.541 176.300 0.005 0.000 0.987 107 D CA 1.823 55.825 54.000 0.002 0.000 0.829 107 D CB 0.038 40.839 40.800 0.002 0.000 0.961 107 D HN 0.296 nan 8.370 nan 0.000 0.460 108 S N -1.377 114.327 115.700 0.007 0.000 2.540 108 S HA 0.127 4.597 4.470 0.000 0.000 0.218 108 S C 0.621 175.228 174.600 0.012 0.000 0.977 108 S CA 0.087 58.293 58.200 0.011 0.000 0.918 108 S CB 0.293 63.502 63.200 0.016 0.000 0.806 108 S HN -0.034 nan 8.310 nan 0.000 0.496 109 S N 0.890 116.596 115.700 0.009 0.000 3.614 109 S HA -0.123 4.347 4.470 0.000 0.000 0.360 109 S C -0.098 174.509 174.600 0.013 0.000 1.023 109 S CA 1.013 59.219 58.200 0.010 0.000 1.114 109 S CB -2.111 61.095 63.200 0.010 0.000 0.907 109 S HN 0.777 nan 8.310 nan 0.000 0.470 110 T N 2.324 116.886 114.554 0.014 0.000 2.886 110 T HA 0.514 4.864 4.350 0.000 0.000 0.292 110 T C -2.857 171.851 174.700 0.013 0.000 1.012 110 T CA -1.432 60.679 62.100 0.018 0.000 0.982 110 T CB 1.997 70.880 68.868 0.026 0.000 1.018 110 T HN -0.172 nan 8.240 nan 0.000 0.451 111 P HA 0.224 nan 4.420 nan 0.000 0.267 111 P C -0.833 176.469 177.300 0.003 0.000 1.209 111 P CA -0.341 62.762 63.100 0.006 0.000 0.763 111 P CB 0.195 31.899 31.700 0.006 0.000 0.816 112 I N 2.357 122.926 120.570 -0.002 0.000 2.405 112 I HA 0.350 4.521 4.170 0.000 0.000 0.280 112 I C 0.533 176.644 176.117 -0.010 0.000 1.027 112 I CA -1.603 59.692 61.300 -0.008 0.000 1.161 112 I CB 0.491 38.485 38.000 -0.010 0.000 1.300 112 I HN 0.260 nan 8.210 nan 0.000 0.463 113 A N 5.296 128.109 122.820 -0.011 0.000 2.409 113 A HA 0.230 4.550 4.320 0.000 0.000 0.267 113 A C 0.383 177.959 177.584 -0.013 0.000 1.127 113 A CA -0.262 51.769 52.037 -0.010 0.000 0.795 113 A CB -0.197 18.798 19.000 -0.009 0.000 1.061 113 A HN 0.808 nan 8.150 nan 0.000 0.502 114 N N 2.343 121.035 118.700 -0.013 0.000 2.437 114 N HA 0.415 5.155 4.740 0.000 0.000 0.243 114 N C 0.593 176.096 175.510 -0.012 0.000 1.041 114 N CA 0.059 53.099 53.050 -0.016 0.000 0.940 114 N CB 0.493 38.968 38.487 -0.021 0.000 1.133 114 N HN 0.602 nan 8.380 nan 0.000 0.506 115 G N 2.728 111.522 108.800 -0.009 0.000 4.222 115 G HA2 0.176 4.136 3.960 0.000 0.000 0.301 115 G HA3 0.176 4.136 3.960 0.000 0.000 0.301 115 G C -0.315 174.584 174.900 -0.001 0.000 1.171 115 G CA -0.195 44.903 45.100 -0.003 0.000 0.937 115 G HN 0.426 nan 8.290 nan 0.000 0.557 116 V N 2.292 122.201 119.914 -0.008 0.000 2.353 116 V HA 0.233 4.353 4.120 0.000 0.000 0.264 116 V C 0.653 176.744 176.094 -0.004 0.000 1.049 116 V CA -0.587 61.709 62.300 -0.007 0.000 0.896 116 V CB 0.888 32.696 31.823 -0.026 0.000 1.025 116 V HN 0.273 nan 8.190 nan 0.000 0.475 117 L N 5.306 126.537 121.223 0.012 0.000 2.499 117 L HA 0.261 4.601 4.340 0.000 0.000 0.273 117 L C 0.704 177.597 176.870 0.039 0.000 1.195 117 L CA 0.408 55.261 54.840 0.022 0.000 0.882 117 L CB 0.771 42.843 42.059 0.021 0.000 1.133 117 L HN 0.825 nan 8.230 nan 0.000 0.483 118 T N -0.986 113.605 114.554 0.062 0.000 3.038 118 T HA 0.450 4.801 4.350 0.000 0.000 0.344 118 T C -0.242 174.594 174.700 0.226 0.000 1.054 118 T CA -0.750 61.437 62.100 0.146 0.000 1.092 118 T CB 1.048 69.942 68.868 0.043 0.000 1.031 118 T HN 0.658 nan 8.240 nan 0.000 0.482 119 T N 0.491 115.169 114.554 0.206 0.000 2.942 119 T HA 0.513 4.863 4.350 0.000 0.000 0.289 119 T C 0.694 175.334 174.700 -0.100 0.000 1.044 119 T CA -0.923 61.212 62.100 0.060 0.000 1.023 119 T CB 1.633 70.504 68.868 0.005 0.000 1.123 119 T HN 0.199 nan 8.240 nan 0.000 0.512 120 N N 0.765 119.374 118.700 -0.151 0.000 2.300 120 N HA 0.090 4.830 4.740 0.000 0.000 0.179 120 N C 0.874 176.284 175.510 -0.166 0.000 1.016 120 N CA 1.139 54.043 53.050 -0.243 0.000 0.876 120 N CB -0.013 38.376 38.487 -0.163 0.000 0.979 120 N HN 0.961 nan 8.380 nan 0.000 0.432 121 T N -3.495 110.999 114.554 -0.099 0.000 2.883 121 T HA 0.345 4.696 4.350 0.000 0.000 0.296 121 T C 0.711 175.378 174.700 -0.056 0.000 1.117 121 T CA -0.780 61.280 62.100 -0.067 0.000 1.006 121 T CB 2.650 71.488 68.868 -0.049 0.000 1.191 121 T HN -0.134 nan 8.240 nan 0.000 0.508 122 E N 0.256 120.431 120.200 -0.042 0.000 2.072 122 E HA -0.136 4.214 4.350 0.000 0.000 0.190 122 E C 1.642 178.225 176.600 -0.029 0.000 0.982 122 E CA 1.265 57.640 56.400 -0.042 0.000 0.803 122 E CB 0.012 29.704 29.700 -0.014 0.000 0.755 122 E HN 0.823 nan 8.360 nan 0.000 0.453 123 E N 0.563 120.751 120.200 -0.021 0.000 2.097 123 E HA -0.269 4.081 4.350 0.000 0.000 0.196 123 E C 2.194 178.784 176.600 -0.016 0.000 1.000 123 E CA 1.231 57.622 56.400 -0.015 0.000 0.804 123 E CB -0.168 29.524 29.700 -0.013 0.000 0.740 123 E HN 0.313 nan 8.360 nan 0.000 0.454 124 Q N 0.269 120.056 119.800 -0.021 0.000 2.084 124 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 124 Q C 2.318 178.309 176.000 -0.015 0.000 0.978 124 Q CA 1.422 57.215 55.803 -0.018 0.000 0.844 124 Q CB -0.196 28.529 28.738 -0.022 0.000 0.898 124 Q HN 0.326 nan 8.270 nan 0.000 0.426 125 A N 0.645 123.449 122.820 -0.025 0.000 1.897 125 A HA -0.104 4.216 4.320 0.000 0.000 0.215 125 A C 2.039 179.614 177.584 -0.014 0.000 1.181 125 A CA 0.861 52.882 52.037 -0.026 0.000 0.620 125 A CB -0.544 18.419 19.000 -0.062 0.000 0.821 125 A HN 0.270 nan 8.150 nan 0.000 0.443 126 L N -0.594 120.621 121.223 -0.013 0.000 2.131 126 L HA -0.156 4.184 4.340 0.000 0.000 0.210 126 L C 2.055 178.925 176.870 -0.000 0.000 1.092 126 L CA 1.448 56.286 54.840 -0.002 0.000 0.759 126 L CB -0.475 41.584 42.059 -0.000 0.000 0.903 126 L HN 0.296 nan 8.230 nan 0.000 0.435 127 D N 0.260 120.659 120.400 -0.003 0.000 2.348 127 D HA -0.090 4.550 4.640 0.000 0.000 0.216 127 D C 1.681 177.982 176.300 0.000 0.000 0.970 127 D CA 0.764 54.764 54.000 -0.002 0.000 0.889 127 D CB 0.250 41.048 40.800 -0.003 0.000 0.912 127 D HN 0.181 nan 8.370 nan 0.000 0.524 128 R N -0.882 119.618 120.500 0.001 0.000 2.509 128 R HA 0.428 4.768 4.340 0.000 0.000 0.300 128 R C 0.863 177.167 176.300 0.006 0.000 0.985 128 R CA 0.186 56.288 56.100 0.003 0.000 1.092 128 R CB 1.026 31.328 30.300 0.004 0.000 1.237 128 R HN -0.038 nan 8.270 nan 0.000 0.546 129 A N 0.207 123.031 122.820 0.007 0.000 2.382 129 A HA 0.336 4.656 4.320 0.000 0.000 0.228 129 A C 1.263 178.854 177.584 0.011 0.000 1.217 129 A CA 0.339 52.382 52.037 0.011 0.000 0.923 129 A CB 0.353 19.361 19.000 0.014 0.000 0.979 129 A HN 0.291 nan 8.150 nan 0.000 0.515 130 G N 0.126 108.931 108.800 0.008 0.000 2.273 130 G HA2 -0.232 3.728 3.960 0.000 0.000 0.280 130 G HA3 -0.232 3.728 3.960 0.000 0.000 0.280 130 G C 0.150 175.055 174.900 0.008 0.000 1.047 130 G CA 0.548 45.652 45.100 0.007 0.000 0.869 130 G HN 0.461 nan 8.290 nan 0.000 0.502 131 L N -0.876 120.353 121.223 0.009 0.000 2.474 131 L HA 0.242 4.583 4.340 0.000 0.000 0.259 131 L C -0.081 176.792 176.870 0.006 0.000 1.232 131 L CA -1.469 53.376 54.840 0.009 0.000 0.821 131 L CB 0.414 42.479 42.059 0.010 0.000 1.108 131 L HN -0.035 nan 8.230 nan 0.000 0.495 132 P HA -0.145 nan 4.420 nan 0.000 0.216 132 P C 1.078 178.380 177.300 0.004 0.000 1.150 132 P CA 1.376 64.478 63.100 0.004 0.000 0.837 132 P CB -0.008 31.694 31.700 0.004 0.000 0.786 133 T N -5.237 109.319 114.554 0.003 0.000 3.107 133 T HA 0.161 4.511 4.350 0.000 0.000 0.249 133 T C 0.833 175.534 174.700 0.002 0.000 1.096 133 T CA -0.231 61.870 62.100 0.002 0.000 1.012 133 T CB -0.675 68.194 68.868 0.002 0.000 0.977 133 T HN -0.115 nan 8.240 nan 0.000 0.527 134 S N 1.406 117.107 115.700 0.003 0.000 2.563 134 S HA 0.467 4.937 4.470 0.000 0.000 0.284 134 S C 1.680 176.281 174.600 0.002 0.000 1.331 134 S CA -0.106 58.095 58.200 0.002 0.000 1.047 134 S CB 0.792 63.995 63.200 0.004 0.000 0.859 134 S HN 0.577 nan 8.310 nan 0.000 0.514 135 A N 2.385 125.206 122.820 0.001 0.000 1.929 135 A HA 0.030 4.350 4.320 0.000 0.000 0.216 135 A C 0.837 178.422 177.584 0.001 0.000 1.176 135 A CA 0.827 52.864 52.037 0.001 0.000 0.628 135 A CB -0.219 18.781 19.000 -0.000 0.000 0.816 135 A HN 0.894 nan 8.150 nan 0.000 0.444 136 E N -1.921 118.280 120.200 0.002 0.000 2.459 136 E HA 0.538 4.888 4.350 0.000 0.000 0.275 136 E C -1.909 174.693 176.600 0.003 0.000 0.987 136 E CA -0.946 55.456 56.400 0.002 0.000 0.828 136 E CB 1.014 30.715 29.700 0.002 0.000 1.428 136 E HN -0.062 nan 8.360 nan 0.000 0.457 137 D N 0.171 120.573 120.400 0.004 0.000 2.421 137 D HA 0.159 4.799 4.640 0.000 0.000 0.254 137 D C -0.065 176.238 176.300 0.004 0.000 1.238 137 D CA -0.533 53.470 54.000 0.005 0.000 0.919 137 D CB 1.141 41.944 40.800 0.005 0.000 1.152 137 D HN 0.317 nan 8.370 nan 0.000 0.552 138 K N 1.681 122.084 120.400 0.005 0.000 2.432 138 K HA 0.063 4.383 4.320 0.000 0.000 0.196 138 K C 1.673 178.275 176.600 0.004 0.000 1.038 138 K CA 0.405 56.694 56.287 0.004 0.000 0.986 138 K CB 0.167 32.670 32.500 0.005 0.000 0.782 138 K HN 0.485 nan 8.250 nan 0.000 0.485 139 G N 1.841 110.644 108.800 0.006 0.000 2.414 139 G HA2 -0.236 3.725 3.960 0.000 0.000 0.215 139 G HA3 -0.236 3.725 3.960 0.000 0.000 0.215 139 G C 1.740 176.642 174.900 0.002 0.000 1.188 139 G CA 1.079 46.182 45.100 0.005 0.000 0.783 139 G HN 0.336 nan 8.290 nan 0.000 0.537 140 A N 0.399 123.221 122.820 0.003 0.000 1.917 140 A HA -0.174 4.146 4.320 0.000 0.000 0.219 140 A C 2.349 179.933 177.584 0.001 0.000 1.182 140 A CA 2.182 54.220 52.037 0.002 0.000 0.633 140 A CB -0.509 18.493 19.000 0.003 0.000 0.819 140 A HN 0.485 nan 8.150 nan 0.000 0.448 141 Q N -1.001 118.799 119.800 0.001 0.000 2.079 141 Q HA -0.024 4.317 4.340 0.000 0.000 0.200 141 Q C 2.470 178.469 176.000 -0.001 0.000 0.974 141 Q CA 1.207 57.010 55.803 -0.000 0.000 0.840 141 Q CB -0.359 28.380 28.738 0.000 0.000 0.898 141 Q HN 0.690 nan 8.270 nan 0.000 0.430 142 A N 0.504 123.323 122.820 -0.002 0.000 1.902 142 A HA -0.185 4.135 4.320 0.000 0.000 0.217 142 A C 2.223 179.804 177.584 -0.005 0.000 1.181 142 A CA 1.903 53.938 52.037 -0.004 0.000 0.623 142 A CB -0.863 18.134 19.000 -0.005 0.000 0.818 142 A HN 0.320 nan 8.150 nan 0.000 0.443 143 T N -0.280 114.271 114.554 -0.004 0.000 2.777 143 T HA -0.104 4.246 4.350 0.000 0.000 0.266 143 T C 1.868 176.566 174.700 -0.002 0.000 1.040 143 T CA 1.442 63.539 62.100 -0.004 0.000 1.141 143 T CB -0.470 68.395 68.868 -0.004 0.000 0.868 143 T HN 0.157 nan 8.240 nan 0.000 0.444 144 V N 1.861 121.774 119.914 -0.002 0.000 2.324 144 V HA -0.237 3.883 4.120 0.000 0.000 0.250 144 V C 2.877 178.970 176.094 -0.001 0.000 1.060 144 V CA 1.834 64.134 62.300 -0.001 0.000 1.042 144 V CB -1.259 30.564 31.823 -0.001 0.000 0.650 144 V HN 0.552 nan 8.190 nan 0.000 0.450 145 A N -0.064 122.754 122.820 -0.002 0.000 1.858 145 A HA -0.101 4.219 4.320 0.000 0.000 0.216 145 A C 2.488 180.071 177.584 -0.001 0.000 1.190 145 A CA 2.153 54.189 52.037 -0.002 0.000 0.617 145 A CB -1.015 17.983 19.000 -0.003 0.000 0.827 145 A HN 0.587 nan 8.150 nan 0.000 0.443 146 A N -0.087 122.732 122.820 -0.002 0.000 1.884 146 A HA -0.198 4.123 4.320 0.000 0.000 0.219 146 A C 2.221 179.806 177.584 0.002 0.000 1.197 146 A CA 1.935 53.971 52.037 -0.001 0.000 0.637 146 A CB -0.838 18.159 19.000 -0.004 0.000 0.827 146 A HN 0.510 nan 8.150 nan 0.000 0.450 147 L N -1.246 119.978 121.223 0.002 0.000 2.044 147 L HA -0.123 4.217 4.340 0.000 0.000 0.205 147 L C 3.130 180.001 176.870 0.001 0.000 1.075 147 L CA 0.973 55.815 54.840 0.003 0.000 0.747 147 L CB -0.725 41.335 42.059 0.002 0.000 0.903 147 L HN 0.444 nan 8.230 nan 0.000 0.435 148 A N 0.103 122.923 122.820 0.000 0.000 1.883 148 A HA -0.218 4.102 4.320 0.000 0.000 0.217 148 A C 2.383 179.967 177.584 -0.000 0.000 1.186 148 A CA 2.530 54.566 52.037 -0.001 0.000 0.624 148 A CB -1.009 17.990 19.000 -0.001 0.000 0.822 148 A HN 0.419 nan 8.150 nan 0.000 0.444 149 T N 0.339 114.894 114.554 0.001 0.000 2.737 149 T HA 0.015 4.365 4.350 0.000 0.000 0.265 149 T C 2.253 176.956 174.700 0.005 0.000 1.038 149 T CA 1.554 63.656 62.100 0.003 0.000 1.144 149 T CB -0.576 68.294 68.868 0.003 0.000 0.866 149 T HN 0.627 nan 8.240 nan 0.000 0.434 150 A N 1.506 124.330 122.820 0.007 0.000 1.892 150 A HA -0.092 4.228 4.320 0.000 0.000 0.218 150 A C 2.345 179.930 177.584 0.003 0.000 1.188 150 A CA 1.442 53.484 52.037 0.009 0.000 0.631 150 A CB -0.986 18.021 19.000 0.012 0.000 0.822 150 A HN 0.473 nan 8.150 nan 0.000 0.447 151 L N -1.353 119.869 121.223 -0.001 0.000 2.027 151 L HA -0.148 4.193 4.340 0.000 0.000 0.206 151 L C 2.846 179.709 176.870 -0.012 0.000 1.074 151 L CA 1.847 56.681 54.840 -0.010 0.000 0.745 151 L CB -0.996 41.056 42.059 -0.011 0.000 0.898 151 L HN 0.360 nan 8.230 nan 0.000 0.433 152 T N 0.428 114.980 114.554 -0.004 0.000 2.699 152 T HA -0.196 4.154 4.350 0.000 0.000 0.268 152 T C 1.959 176.664 174.700 0.008 0.000 1.036 152 T CA 1.349 63.449 62.100 0.001 0.000 1.147 152 T CB -0.219 68.651 68.868 0.004 0.000 0.862 152 T HN 0.176 nan 8.240 nan 0.000 0.446 153 L N 0.086 121.315 121.223 0.010 0.000 2.093 153 L HA -0.030 4.310 4.340 0.000 0.000 0.208 153 L C 2.798 179.683 176.870 0.024 0.000 1.085 153 L CA 1.192 56.043 54.840 0.019 0.000 0.755 153 L CB -0.408 41.661 42.059 0.017 0.000 0.904 153 L HN 0.128 nan 8.230 nan 0.000 0.435 154 R N 0.335 120.840 120.500 0.008 0.000 2.083 154 R HA -0.254 4.086 4.340 0.000 0.000 0.237 154 R C 2.249 178.541 176.300 -0.013 0.000 1.137 154 R CA 1.967 58.066 56.100 -0.003 0.000 0.951 154 R CB -0.073 30.209 30.300 -0.030 0.000 0.851 154 R HN 0.240 nan 8.270 nan 0.000 0.434 155 E N -0.017 120.163 120.200 -0.034 0.000 2.152 155 E HA -0.100 4.250 4.350 0.000 0.000 0.192 155 E C 1.749 178.422 176.600 0.121 0.000 0.983 155 E CA 0.904 57.271 56.400 -0.055 0.000 0.818 155 E CB -0.004 29.670 29.700 -0.043 0.000 0.758 155 E HN 0.355 nan 8.360 nan 0.000 0.467 156 L N 0.003 121.281 121.223 0.092 0.000 2.291 156 L HA 0.039 4.379 4.340 0.000 0.000 0.214 156 L C 1.306 178.244 176.870 0.113 0.000 1.120 156 L CA 0.417 55.316 54.840 0.099 0.000 0.799 156 L CB -0.022 42.068 42.059 0.051 0.000 0.925 156 L HN -0.003 nan 8.230 nan 0.000 0.446 157 R N -0.496 120.087 120.500 0.138 0.000 2.606 157 R HA 0.510 4.850 4.340 0.000 0.000 0.249 157 R C 0.245 176.630 176.300 0.141 0.000 1.127 157 R CA -0.461 55.702 56.100 0.104 0.000 1.133 157 R CB 0.519 30.864 30.300 0.075 0.000 1.243 157 R HN -0.003 nan 8.270 nan 0.000 0.558 158 A N 2.410 125.262 122.820 0.054 0.000 2.540 158 A HA 0.027 4.347 4.320 0.000 0.000 0.264 158 A C -0.273 177.357 177.584 0.077 0.000 1.080 158 A CA 0.602 52.637 52.037 -0.002 0.000 0.776 158 A CB -0.709 18.290 19.000 -0.001 0.000 1.011 158 A HN 0.792 nan 8.150 nan 0.000 0.514 159 H N -0.046 119.024 119.070 -0.000 0.000 2.943 159 H HA 0.886 5.442 4.556 0.000 0.000 0.323 159 H C -0.290 175.038 175.328 -0.000 0.000 1.296 159 H CA -0.548 55.500 56.048 -0.000 0.000 1.155 159 H CB 1.311 31.073 29.762 0.000 0.000 1.882 159 H HN 0.837 nan 8.280 nan 0.000 0.553 160 S N 0.000 115.757 115.700 0.096 0.000 2.498 160 S HA 0.000 4.470 4.470 0.000 0.000 0.327 160 S CA 0.000 58.219 58.200 0.032 0.000 1.107 160 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517