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 2c97_1_C 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 0.000 177.586 177.584 0.003 0.000 1.274 15 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 15 A CB 0.000 19.001 19.000 0.002 0.000 0.831 16 S N -0.498 115.203 115.700 0.001 0.000 2.555 16 S HA 0.138 4.606 4.470 -0.002 0.000 0.230 16 S C 1.541 176.144 174.600 0.005 0.000 0.978 16 S CA 1.394 59.596 58.200 0.004 0.000 0.934 16 S CB -0.278 62.923 63.200 0.002 0.000 0.766 16 S HN 1.162 nan 8.310 nan 0.000 0.533 17 G N 0.956 109.758 108.800 0.002 0.000 2.986 17 G HA2 0.282 4.241 3.960 -0.002 0.000 0.213 17 G HA3 0.282 4.241 3.960 -0.002 0.000 0.213 17 G C 0.350 175.254 174.900 0.007 0.000 1.156 17 G CA 0.295 45.396 45.100 0.002 0.000 0.763 17 G HN 0.578 nan 8.290 nan 0.000 0.547 18 V N 0.367 120.289 119.914 0.014 0.000 2.715 18 V HA 0.504 4.623 4.120 -0.002 0.000 0.299 18 V C -0.254 175.864 176.094 0.041 0.000 1.054 18 V CA -0.978 61.336 62.300 0.024 0.000 1.077 18 V CB 0.701 32.539 31.823 0.025 0.000 0.972 18 V HN 0.280 nan 8.190 nan 0.000 0.484 19 R N 5.436 125.969 120.500 0.056 0.000 2.198 19 R HA 0.580 4.919 4.340 -0.002 0.000 0.339 19 R C -0.866 175.567 176.300 0.221 0.000 1.020 19 R CA -0.492 55.670 56.100 0.103 0.000 0.864 19 R CB 1.173 31.481 30.300 0.013 0.000 1.105 19 R HN 0.719 nan 8.270 nan 0.000 0.463 20 L N 2.438 123.787 121.223 0.210 0.000 2.322 20 L HA 0.680 5.019 4.340 -0.002 0.000 0.281 20 L C -0.869 175.982 176.870 -0.032 0.000 1.014 20 L CA -0.345 54.556 54.840 0.100 0.000 0.815 20 L CB 1.739 43.822 42.059 0.040 0.000 1.247 20 L HN 0.718 nan 8.230 nan 0.000 0.421 21 A N 5.941 128.594 122.820 -0.278 0.000 2.350 21 A HA 0.854 5.173 4.320 -0.002 0.000 0.324 21 A C -0.970 176.494 177.584 -0.200 0.000 1.118 21 A CA -0.507 51.257 52.037 -0.455 0.000 0.783 21 A CB 0.841 19.296 19.000 -0.910 0.000 1.236 21 A HN 0.666 nan 8.150 nan 0.000 0.457 22 I N 1.864 122.350 120.570 -0.140 0.000 2.436 22 I HA 0.449 4.618 4.170 -0.002 0.000 0.289 22 I C -0.598 175.482 176.117 -0.062 0.000 1.010 22 I CA -0.902 60.352 61.300 -0.076 0.000 1.098 22 I CB 1.975 39.950 38.000 -0.043 0.000 1.266 22 I HN 0.396 nan 8.210 nan 0.000 0.434 23 V N 6.269 126.156 119.914 -0.045 0.000 2.417 23 V HA 0.888 5.007 4.120 -0.002 0.000 0.291 23 V C -0.392 175.698 176.094 -0.005 0.000 1.024 23 V CA -0.089 62.197 62.300 -0.025 0.000 0.861 23 V CB 1.424 33.233 31.823 -0.023 0.000 0.985 23 V HN 0.825 nan 8.190 nan 0.000 0.436 24 A N 5.147 127.971 122.820 0.008 0.000 2.343 24 A HA 0.848 5.167 4.320 -0.002 0.000 0.316 24 A C 0.102 177.712 177.584 0.043 0.000 1.104 24 A CA -0.136 51.916 52.037 0.025 0.000 0.768 24 A CB 1.597 20.613 19.000 0.026 0.000 1.213 24 A HN 1.412 nan 8.150 nan 0.000 0.456 25 S N 1.320 117.057 115.700 0.062 0.000 2.624 25 S HA 0.456 4.925 4.470 -0.002 0.000 0.263 25 S C 0.645 175.315 174.600 0.118 0.000 1.287 25 S CA 0.196 58.454 58.200 0.097 0.000 0.990 25 S CB 1.172 64.442 63.200 0.118 0.000 0.950 25 S HN 0.721 nan 8.310 nan 0.000 0.561 26 S N -1.410 114.377 115.700 0.145 0.000 2.559 26 S HA 0.161 4.629 4.470 -0.002 0.000 0.226 26 S C 0.010 174.695 174.600 0.142 0.000 1.030 26 S CA -0.597 57.669 58.200 0.111 0.000 0.956 26 S CB -0.098 63.133 63.200 0.052 0.000 0.900 26 S HN 0.751 nan 8.310 nan 0.000 0.510 27 W N 5.270 126.569 121.300 -0.001 0.000 2.417 27 W HA 0.049 4.709 4.660 0.000 0.000 0.332 27 W C -0.128 176.379 176.519 -0.020 0.000 1.413 27 W CA 1.100 58.402 57.345 -0.071 0.000 1.299 27 W CB -0.604 28.830 29.460 -0.043 0.000 1.304 27 W HN 0.479 nan 8.180 nan 0.000 0.565 28 H N 2.637 121.856 119.070 0.249 0.000 3.012 28 H HA -0.145 4.411 4.556 -0.002 0.000 0.346 28 H C 1.306 176.694 175.328 0.101 0.000 1.292 28 H CA 0.740 56.892 56.048 0.174 0.000 1.211 28 H CB -1.633 28.259 29.762 0.216 0.000 1.537 28 H HN 0.678 nan 8.280 nan 0.000 0.446 29 G N 0.978 109.841 108.800 0.105 0.000 2.469 29 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.219 29 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.219 29 G C 1.610 176.553 174.900 0.071 0.000 1.150 29 G CA 1.058 46.199 45.100 0.069 0.000 0.763 29 G HN 0.474 nan 8.290 nan 0.000 0.561 30 K N 0.171 120.614 120.400 0.072 0.000 2.057 30 K HA -0.001 4.317 4.320 -0.002 0.000 0.207 30 K C 2.539 179.176 176.600 0.063 0.000 1.049 30 K CA 1.063 57.384 56.287 0.057 0.000 0.931 30 K CB -0.256 32.274 32.500 0.050 0.000 0.714 30 K HN 0.404 nan 8.250 nan 0.000 0.440 31 I N 0.728 121.350 120.570 0.087 0.000 2.315 31 I HA -0.325 3.844 4.170 -0.002 0.000 0.248 31 I C 2.501 178.661 176.117 0.073 0.000 1.117 31 I CA 0.747 62.092 61.300 0.075 0.000 1.404 31 I CB -0.374 37.673 38.000 0.078 0.000 1.071 31 I HN 0.274 nan 8.210 nan 0.000 0.419 32 C N 0.752 120.109 119.300 0.095 0.000 2.446 32 C HA -0.143 4.316 4.460 -0.002 0.000 0.277 32 C C 2.482 177.505 174.990 0.054 0.000 1.275 32 C CA 0.662 59.729 59.018 0.082 0.000 1.727 32 C CB -0.944 26.858 27.740 0.102 0.000 2.010 32 C HN 0.523 nan 8.230 nan 0.000 0.486 33 D N 1.148 121.576 120.400 0.047 0.000 2.117 33 D HA -0.102 4.537 4.640 -0.002 0.000 0.197 33 D C 2.311 178.627 176.300 0.027 0.000 0.987 33 D CA 1.761 55.781 54.000 0.033 0.000 0.829 33 D CB -0.551 40.266 40.800 0.028 0.000 0.961 33 D HN 0.503 nan 8.370 nan 0.000 0.460 34 A N 0.870 123.708 122.820 0.029 0.000 1.933 34 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 34 A C 2.443 180.039 177.584 0.020 0.000 1.175 34 A CA 0.892 52.943 52.037 0.023 0.000 0.628 34 A CB -0.787 18.227 19.000 0.023 0.000 0.814 34 A HN 0.192 nan 8.150 nan 0.000 0.444 35 L N -1.233 120.005 121.223 0.025 0.000 2.012 35 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 35 L C 2.562 179.442 176.870 0.016 0.000 1.073 35 L CA 1.309 56.161 54.840 0.021 0.000 0.748 35 L CB -0.537 41.537 42.059 0.026 0.000 0.891 35 L HN 0.452 nan 8.230 nan 0.000 0.431 36 L N 0.150 121.384 121.223 0.018 0.000 2.046 36 L HA -0.241 4.098 4.340 -0.002 0.000 0.208 36 L C 2.042 178.918 176.870 0.010 0.000 1.077 36 L CA 1.934 56.782 54.840 0.013 0.000 0.747 36 L CB -0.672 41.397 42.059 0.016 0.000 0.896 36 L HN 0.219 nan 8.230 nan 0.000 0.432 37 D N -0.996 119.411 120.400 0.012 0.000 2.117 37 D HA -0.126 4.512 4.640 -0.002 0.000 0.197 37 D C 2.166 178.471 176.300 0.008 0.000 0.987 37 D CA 1.319 55.325 54.000 0.010 0.000 0.829 37 D CB -0.349 40.458 40.800 0.011 0.000 0.961 37 D HN 0.404 nan 8.370 nan 0.000 0.460 38 G N 0.172 108.977 108.800 0.009 0.000 2.421 38 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.216 38 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.216 38 G C 1.720 176.624 174.900 0.006 0.000 1.171 38 G CA 1.272 46.376 45.100 0.007 0.000 0.775 38 G HN 0.421 nan 8.290 nan 0.000 0.543 39 A N 0.627 123.450 122.820 0.005 0.000 1.902 39 A HA 0.003 4.322 4.320 -0.002 0.000 0.217 39 A C 2.442 180.027 177.584 0.003 0.000 1.181 39 A CA 1.601 53.639 52.037 0.003 0.000 0.623 39 A CB -0.398 18.602 19.000 0.000 0.000 0.818 39 A HN 0.333 nan 8.150 nan 0.000 0.443 40 R N -0.300 120.203 120.500 0.004 0.000 2.081 40 R HA -0.118 4.221 4.340 -0.002 0.000 0.235 40 R C 2.238 178.541 176.300 0.005 0.000 1.131 40 R CA 1.650 57.752 56.100 0.004 0.000 0.960 40 R CB -0.310 29.993 30.300 0.005 0.000 0.856 40 R HN 0.512 nan 8.270 nan 0.000 0.436 41 K N 0.146 120.550 120.400 0.005 0.000 2.063 41 K HA -0.124 4.194 4.320 -0.002 0.000 0.208 41 K C 2.087 178.690 176.600 0.005 0.000 1.048 41 K CA 1.447 57.737 56.287 0.005 0.000 0.928 41 K CB -0.126 32.377 32.500 0.005 0.000 0.713 41 K HN 0.018 nan 8.250 nan 0.000 0.442 42 V N 1.137 121.053 119.914 0.004 0.000 2.358 42 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 42 V C 2.320 178.417 176.094 0.005 0.000 1.047 42 V CA 1.968 64.270 62.300 0.004 0.000 1.035 42 V CB -0.575 31.251 31.823 0.004 0.000 0.658 42 V HN 0.355 nan 8.190 nan 0.000 0.452 43 A N -0.066 122.757 122.820 0.005 0.000 1.933 43 A HA -0.095 4.223 4.320 -0.002 0.000 0.218 43 A C 2.399 179.987 177.584 0.008 0.000 1.175 43 A CA 2.057 54.098 52.037 0.007 0.000 0.628 43 A CB -0.680 18.324 19.000 0.008 0.000 0.814 43 A HN 0.554 nan 8.150 nan 0.000 0.444 44 A N -0.478 122.346 122.820 0.007 0.000 1.873 44 A HA 0.174 4.493 4.320 -0.002 0.000 0.215 44 A C 2.435 180.022 177.584 0.006 0.000 1.186 44 A CA 1.782 53.823 52.037 0.007 0.000 0.616 44 A CB -1.430 17.574 19.000 0.006 0.000 0.823 44 A HN 0.749 nan 8.150 nan 0.000 0.442 45 G N -1.162 107.641 108.800 0.005 0.000 2.450 45 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.220 45 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.220 45 G C 1.285 176.187 174.900 0.004 0.000 1.130 45 G CA 1.345 46.448 45.100 0.004 0.000 0.760 45 G HN 0.524 nan 8.290 nan 0.000 0.557 46 C N 0.635 119.938 119.300 0.005 0.000 2.613 46 C HA 0.493 4.952 4.460 -0.002 0.000 0.273 46 C C 2.052 177.045 174.990 0.005 0.000 1.304 46 C CA -0.105 58.916 59.018 0.004 0.000 1.702 46 C CB -1.103 26.640 27.740 0.005 0.000 1.792 46 C HN 0.816 nan 8.230 nan 0.000 0.588 47 G N 0.933 109.736 108.800 0.005 0.000 2.147 47 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.244 47 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.244 47 G C 0.022 174.927 174.900 0.008 0.000 1.005 47 G CA -0.273 44.831 45.100 0.005 0.000 0.713 47 G HN 0.525 nan 8.290 nan 0.000 0.515 48 L N 0.438 121.667 121.223 0.010 0.000 2.439 48 L HA 0.243 4.582 4.340 -0.002 0.000 0.269 48 L C 0.350 177.229 176.870 0.016 0.000 1.179 48 L CA -0.422 54.427 54.840 0.014 0.000 0.828 48 L CB 0.298 42.368 42.059 0.019 0.000 1.106 48 L HN 0.086 nan 8.230 nan 0.000 0.467 49 D N 1.753 122.164 120.400 0.018 0.000 2.417 49 D HA 0.024 4.662 4.640 -0.002 0.000 0.250 49 D C -0.151 176.165 176.300 0.027 0.000 1.166 49 D CA -0.152 53.860 54.000 0.020 0.000 0.881 49 D CB 0.670 41.482 40.800 0.020 0.000 1.164 49 D HN 0.424 nan 8.370 nan 0.000 0.467 50 D N 2.357 122.771 120.400 0.023 0.000 2.662 50 D HA -0.046 4.593 4.640 -0.002 0.000 0.233 50 D C -2.185 174.136 176.300 0.034 0.000 1.129 50 D CA -0.759 53.255 54.000 0.023 0.000 0.851 50 D CB -0.171 40.640 40.800 0.019 0.000 1.152 50 D HN 0.078 nan 8.370 nan 0.000 0.507 51 P HA 0.035 nan 4.420 nan 0.000 0.269 51 P C -0.192 177.122 177.300 0.023 0.000 1.209 51 P CA -0.345 62.772 63.100 0.029 0.000 0.776 51 P CB 0.364 32.065 31.700 0.002 0.000 0.876 52 T N 1.734 116.304 114.554 0.027 0.000 2.784 52 T HA 0.207 4.556 4.350 -0.002 0.000 0.291 52 T C 0.231 174.895 174.700 -0.060 0.000 0.942 52 T CA 0.059 62.161 62.100 0.003 0.000 1.161 52 T CB -0.162 68.716 68.868 0.018 0.000 0.885 52 T HN 0.106 nan 8.240 nan 0.000 0.534 53 V N 5.204 125.103 119.914 -0.024 0.000 2.487 53 V HA 0.519 4.637 4.120 -0.002 0.000 0.298 53 V C -0.141 175.944 176.094 -0.015 0.000 1.028 53 V CA -0.695 61.590 62.300 -0.025 0.000 0.860 53 V CB 1.892 33.709 31.823 -0.010 0.000 0.991 53 V HN 0.648 nan 8.190 nan 0.000 0.427 54 V N 5.431 125.334 119.914 -0.019 0.000 2.656 54 V HA 0.654 4.773 4.120 -0.002 0.000 0.307 54 V C -0.445 175.650 176.094 0.002 0.000 1.051 54 V CA -0.949 61.347 62.300 -0.006 0.000 0.893 54 V CB 2.407 34.225 31.823 -0.010 0.000 0.999 54 V HN 0.742 nan 8.190 nan 0.000 0.426 55 R N 2.736 123.242 120.500 0.010 0.000 2.407 55 R HA 0.754 5.093 4.340 -0.002 0.000 0.303 55 R C -0.511 175.805 176.300 0.026 0.000 0.981 55 R CA -0.446 55.666 56.100 0.019 0.000 0.905 55 R CB 1.708 32.020 30.300 0.020 0.000 1.099 55 R HN 0.685 nan 8.270 nan 0.000 0.459 56 V N -0.091 119.845 119.914 0.037 0.000 3.126 56 V HA 0.418 4.536 4.120 -0.002 0.000 0.314 56 V C 0.896 177.036 176.094 0.077 0.000 1.138 56 V CA -0.949 61.380 62.300 0.049 0.000 1.034 56 V CB 1.799 33.648 31.823 0.044 0.000 1.075 56 V HN 0.585 nan 8.190 nan 0.000 0.442 57 L N 1.923 123.204 121.223 0.097 0.000 2.007 57 L HA 0.584 4.923 4.340 -0.002 0.000 0.205 57 L C 1.131 178.160 176.870 0.265 0.000 1.073 57 L CA 2.405 57.333 54.840 0.147 0.000 0.744 57 L CB -0.510 41.633 42.059 0.140 0.000 0.898 57 L HN 1.086 nan 8.230 nan 0.000 0.435 58 G N -3.452 105.498 108.800 0.250 0.000 2.816 58 G HA2 0.484 4.443 3.960 -0.002 0.000 0.288 58 G HA3 0.484 4.443 3.960 -0.002 0.000 0.288 58 G C 0.346 175.286 174.900 0.068 0.000 1.334 58 G CA -0.099 45.133 45.100 0.220 0.000 0.978 58 G HN 0.316 nan 8.290 nan 0.000 0.493 59 A N -0.191 122.618 122.820 -0.018 0.000 1.940 59 A HA -0.009 4.309 4.320 -0.002 0.000 0.219 59 A C 2.280 179.837 177.584 -0.044 0.000 1.176 59 A CA 1.256 53.269 52.037 -0.041 0.000 0.631 59 A CB -0.449 18.495 19.000 -0.093 0.000 0.814 59 A HN 0.516 nan 8.150 nan 0.000 0.446 60 I N 0.006 120.542 120.570 -0.056 0.000 2.315 60 I HA -0.250 3.919 4.170 -0.002 0.000 0.251 60 I C 1.996 178.108 176.117 -0.008 0.000 1.125 60 I CA 1.865 63.142 61.300 -0.038 0.000 1.392 60 I CB -1.249 36.734 38.000 -0.029 0.000 1.065 60 I HN 0.429 nan 8.210 nan 0.000 0.424 61 E N 0.327 120.535 120.200 0.014 0.000 2.435 61 E HA 0.006 4.355 4.350 -0.002 0.000 0.195 61 E C 2.206 178.813 176.600 0.012 0.000 1.029 61 E CA 0.197 56.610 56.400 0.022 0.000 0.865 61 E CB -0.003 29.722 29.700 0.042 0.000 0.833 61 E HN 0.440 nan 8.360 nan 0.000 0.510 62 I N 1.351 121.924 120.570 0.005 0.000 2.163 62 I HA -0.226 3.943 4.170 -0.002 0.000 0.243 62 I C -0.753 175.361 176.117 -0.005 0.000 1.085 62 I CA 1.254 62.553 61.300 -0.000 0.000 1.347 62 I CB -1.275 36.720 38.000 -0.007 0.000 1.044 62 I HN 0.112 nan 8.210 nan 0.000 0.408 63 P HA -0.151 nan 4.420 nan 0.000 0.215 63 P C 1.991 179.289 177.300 -0.003 0.000 1.153 63 P CA 1.103 64.197 63.100 -0.009 0.000 0.853 63 P CB 0.030 31.722 31.700 -0.014 0.000 0.788 64 V N -0.586 119.328 119.914 0.000 0.000 2.515 64 V HA -0.147 3.972 4.120 -0.002 0.000 0.250 64 V C 2.057 178.155 176.094 0.008 0.000 1.058 64 V CA 1.675 63.978 62.300 0.005 0.000 1.064 64 V CB -0.687 31.140 31.823 0.007 0.000 0.675 64 V HN -0.090 nan 8.190 nan 0.000 0.461 65 V N 0.130 120.048 119.914 0.007 0.000 2.535 65 V HA -0.034 4.085 4.120 -0.002 0.000 0.246 65 V C 2.724 178.819 176.094 0.002 0.000 1.045 65 V CA 1.509 63.813 62.300 0.007 0.000 1.058 65 V CB -0.691 31.137 31.823 0.007 0.000 0.689 65 V HN 0.599 nan 8.190 nan 0.000 0.461 66 A N -0.531 122.287 122.820 -0.003 0.000 1.940 66 A HA -0.322 3.997 4.320 -0.002 0.000 0.219 66 A C 2.231 179.819 177.584 0.006 0.000 1.176 66 A CA 2.190 54.223 52.037 -0.006 0.000 0.631 66 A CB -0.533 18.462 19.000 -0.010 0.000 0.814 66 A HN 0.590 nan 8.150 nan 0.000 0.446 67 Q N -0.828 118.977 119.800 0.008 0.000 2.084 67 Q HA -0.261 4.078 4.340 -0.002 0.000 0.202 67 Q C 2.030 178.044 176.000 0.024 0.000 0.978 67 Q CA 1.955 57.766 55.803 0.014 0.000 0.844 67 Q CB -0.123 28.621 28.738 0.010 0.000 0.898 67 Q HN 0.656 nan 8.270 nan 0.000 0.426 68 E N 0.438 120.652 120.200 0.024 0.000 2.047 68 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 68 E C 1.941 178.577 176.600 0.060 0.000 0.987 68 E CA 1.245 57.665 56.400 0.034 0.000 0.799 68 E CB -0.326 29.391 29.700 0.029 0.000 0.752 68 E HN 0.448 nan 8.360 nan 0.000 0.449 69 L N -0.098 121.160 121.223 0.058 0.000 2.131 69 L HA -0.099 4.239 4.340 -0.002 0.000 0.210 69 L C 2.431 179.406 176.870 0.176 0.000 1.092 69 L CA 1.020 55.923 54.840 0.106 0.000 0.759 69 L CB -0.529 41.509 42.059 -0.034 0.000 0.903 69 L HN 0.182 nan 8.230 nan 0.000 0.435 70 A N 0.363 123.237 122.820 0.090 0.000 2.015 70 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 70 A C 2.286 179.918 177.584 0.079 0.000 1.163 70 A CA 1.082 53.169 52.037 0.083 0.000 0.646 70 A CB -0.429 18.597 19.000 0.044 0.000 0.806 70 A HN 0.389 nan 8.150 nan 0.000 0.448 71 R N -0.946 119.594 120.500 0.068 0.000 2.285 71 R HA -0.019 4.320 4.340 -0.002 0.000 0.213 71 R C 0.820 177.134 176.300 0.023 0.000 1.068 71 R CA 1.158 57.282 56.100 0.040 0.000 1.004 71 R CB -0.159 30.159 30.300 0.030 0.000 0.873 71 R HN 0.441 nan 8.270 nan 0.000 0.467 72 N N -0.287 118.437 118.700 0.040 0.000 2.167 72 N HA 0.067 4.806 4.740 -0.002 0.000 0.234 72 N C -1.360 173.931 175.510 -0.366 0.000 1.312 72 N CA -0.055 52.926 53.050 -0.115 0.000 0.861 72 N CB 0.532 38.945 38.487 -0.124 0.000 1.217 72 N HN 0.130 nan 8.380 nan 0.000 0.504 73 H N -1.481 117.592 119.070 0.005 0.000 2.961 73 H HA 0.329 4.884 4.556 -0.002 0.000 0.371 73 H C -0.137 175.195 175.328 0.005 0.000 1.190 73 H CA -0.698 55.352 56.048 0.005 0.000 1.138 73 H CB 1.561 31.326 29.762 0.005 0.000 1.816 73 H HN -0.118 nan 8.280 nan 0.000 0.551 74 D N 0.535 121.011 120.400 0.125 0.000 2.249 74 D HA 0.206 4.844 4.640 -0.002 0.000 0.205 74 D C 0.156 176.498 176.300 0.069 0.000 0.962 74 D CA 0.872 54.914 54.000 0.071 0.000 0.860 74 D CB 0.586 41.415 40.800 0.049 0.000 0.955 74 D HN 0.481 nan 8.370 nan 0.000 0.505 75 A N 0.030 122.902 122.820 0.087 0.000 2.589 75 A HA 0.542 4.861 4.320 -0.002 0.000 0.296 75 A C -1.298 176.298 177.584 0.019 0.000 1.062 75 A CA -0.598 51.467 52.037 0.046 0.000 0.686 75 A CB 1.728 20.745 19.000 0.029 0.000 1.282 75 A HN -0.111 nan 8.150 nan 0.000 0.404 76 V N 1.505 121.416 119.914 -0.005 0.000 2.540 76 V HA 0.520 4.639 4.120 -0.002 0.000 0.302 76 V C -0.328 175.748 176.094 -0.031 0.000 1.035 76 V CA -0.663 61.612 62.300 -0.042 0.000 0.873 76 V CB 1.644 33.443 31.823 -0.040 0.000 0.992 76 V HN 0.702 nan 8.190 nan 0.000 0.428 77 V N 3.931 123.821 119.914 -0.040 0.000 2.383 77 V HA 0.667 4.786 4.120 -0.002 0.000 0.275 77 V C 0.551 176.630 176.094 -0.025 0.000 1.036 77 V CA -0.367 61.917 62.300 -0.026 0.000 0.889 77 V CB 1.519 33.329 31.823 -0.021 0.000 0.985 77 V HN 0.996 nan 8.190 nan 0.000 0.459 78 A N 7.257 130.066 122.820 -0.018 0.000 2.253 78 A HA 0.796 5.115 4.320 -0.002 0.000 0.316 78 A C -0.637 176.943 177.584 -0.007 0.000 1.327 78 A CA -0.375 51.653 52.037 -0.014 0.000 0.917 78 A CB 0.136 19.126 19.000 -0.016 0.000 1.162 78 A HN 0.803 nan 8.150 nan 0.000 0.535 79 L N 2.689 123.912 121.223 0.000 0.000 2.346 79 L HA 0.864 5.203 4.340 -0.002 0.000 0.276 79 L C 0.565 177.450 176.870 0.024 0.000 1.006 79 L CA -0.387 54.460 54.840 0.011 0.000 0.817 79 L CB 2.227 44.294 42.059 0.014 0.000 1.272 79 L HN 0.873 nan 8.230 nan 0.000 0.421 80 G N 1.589 110.407 108.800 0.030 0.000 2.451 80 G HA2 0.567 4.526 3.960 -0.002 0.000 0.292 80 G HA3 0.567 4.526 3.960 -0.002 0.000 0.292 80 G C -2.070 172.862 174.900 0.053 0.000 1.427 80 G CA -0.453 44.676 45.100 0.049 0.000 0.792 80 G HN 0.273 nan 8.290 nan 0.000 0.498 81 V N 0.051 120.019 119.914 0.090 0.000 2.567 81 V HA 0.595 4.714 4.120 -0.002 0.000 0.298 81 V C -0.483 175.667 176.094 0.094 0.000 1.047 81 V CA -0.711 61.639 62.300 0.085 0.000 0.880 81 V CB 1.497 33.388 31.823 0.115 0.000 1.009 81 V HN 0.773 nan 8.190 nan 0.000 0.429 82 V N 6.052 125.993 119.914 0.046 0.000 2.409 82 V HA 0.588 4.707 4.120 -0.002 0.000 0.291 82 V C -0.306 175.945 176.094 0.261 0.000 1.020 82 V CA -0.409 61.938 62.300 0.079 0.000 0.848 82 V CB 1.770 33.531 31.823 -0.104 0.000 0.990 82 V HN 0.722 nan 8.190 nan 0.000 0.430 83 I N 3.983 124.680 120.570 0.211 0.000 2.465 83 I HA 0.520 4.688 4.170 -0.002 0.000 0.291 83 I C 0.363 176.528 176.117 0.080 0.000 1.014 83 I CA -0.724 60.623 61.300 0.079 0.000 1.093 83 I CB 1.843 39.761 38.000 -0.137 0.000 1.267 83 I HN 0.600 nan 8.210 nan 0.000 0.431 84 R N 3.701 123.958 120.500 -0.405 0.000 2.570 84 R HA 0.306 4.645 4.340 -0.002 0.000 0.277 84 R C 0.279 176.500 176.300 -0.132 0.000 1.039 84 R CA 0.335 56.107 56.100 -0.545 0.000 1.065 84 R CB 0.668 30.368 30.300 -0.999 0.000 0.964 84 R HN 0.902 nan 8.270 nan 0.000 0.428 85 G N 1.715 110.516 108.800 0.003 0.000 2.940 85 G HA2 0.046 4.005 3.960 -0.002 0.000 0.164 85 G HA3 0.046 4.005 3.960 -0.002 0.000 0.164 85 G C -0.061 174.853 174.900 0.024 0.000 1.326 85 G CA -0.336 44.793 45.100 0.048 0.000 1.020 85 G HN 0.702 nan 8.290 nan 0.000 0.586 86 Q N -0.685 119.143 119.800 0.046 0.000 2.331 86 Q HA 0.096 4.434 4.340 -0.002 0.000 0.203 86 Q C 1.328 177.359 176.000 0.050 0.000 0.944 86 Q CA 1.064 56.888 55.803 0.035 0.000 0.892 86 Q CB 0.099 28.859 28.738 0.036 0.000 0.983 86 Q HN 0.556 nan 8.270 nan 0.000 0.482 87 T N -2.475 112.129 114.554 0.083 0.000 2.937 87 T HA 0.324 4.673 4.350 -0.002 0.000 0.283 87 T C -2.215 172.578 174.700 0.156 0.000 1.012 87 T CA -1.989 60.179 62.100 0.114 0.000 0.997 87 T CB 1.146 70.090 68.868 0.126 0.000 1.136 87 T HN -0.244 nan 8.240 nan 0.000 0.551 88 P HA 0.098 nan 4.420 nan 0.000 0.242 88 P C 0.921 178.387 177.300 0.277 0.000 1.197 88 P CA 0.486 63.712 63.100 0.209 0.000 0.765 88 P CB -0.249 31.618 31.700 0.279 0.000 0.936 89 H N -0.887 118.309 119.070 0.211 0.000 2.353 89 H HA -0.196 4.358 4.556 -0.003 0.000 0.298 89 H C 1.673 177.082 175.328 0.135 0.000 1.103 89 H CA 1.678 57.850 56.048 0.207 0.000 1.293 89 H CB -0.827 29.011 29.762 0.127 0.000 1.372 89 H HN 0.060 nan 8.280 nan 0.000 0.501 90 F N 1.484 121.455 119.950 0.036 0.000 2.063 90 F HA -0.348 4.177 4.527 -0.003 0.000 0.298 90 F C 2.046 177.742 175.800 -0.174 0.000 1.105 90 F CA 2.263 60.222 58.000 -0.069 0.000 1.215 90 F CB -0.382 38.590 39.000 -0.046 0.000 0.972 90 F HN 0.238 nan 8.300 nan 0.000 0.483 91 D N -0.614 119.705 120.400 -0.136 0.000 2.133 91 D HA -0.244 4.395 4.640 -0.002 0.000 0.195 91 D C 2.127 178.064 176.300 -0.605 0.000 0.997 91 D CA 2.075 55.814 54.000 -0.435 0.000 0.840 91 D CB -0.811 39.658 40.800 -0.553 0.000 0.947 91 D HN 0.414 nan 8.370 nan 0.000 0.452 92 Y N 0.818 120.997 120.300 -0.201 0.000 2.220 92 Y HA -0.070 4.480 4.550 -0.000 0.000 0.291 92 Y C 2.630 178.349 175.900 -0.301 0.000 1.129 92 Y CA 0.065 58.025 58.100 -0.235 0.000 1.161 92 Y CB -0.871 37.453 38.460 -0.227 0.000 0.997 92 Y HN -0.196 nan 8.280 nan 0.000 0.522 93 V N -0.904 118.829 119.914 -0.302 0.000 2.252 93 V HA -0.380 3.739 4.120 -0.002 0.000 0.249 93 V C 2.349 178.257 176.094 -0.311 0.000 1.056 93 V CA 2.034 64.144 62.300 -0.315 0.000 1.022 93 V CB -1.001 30.616 31.823 -0.343 0.000 0.641 93 V HN 0.552 nan 8.190 nan 0.000 0.445 94 C N -0.271 118.760 119.300 -0.447 0.000 2.422 94 C HA -0.131 4.328 4.460 -0.002 0.000 0.279 94 C C 2.464 177.303 174.990 -0.251 0.000 1.305 94 C CA 0.690 59.464 59.018 -0.407 0.000 1.757 94 C CB -1.162 26.223 27.740 -0.593 0.000 1.962 94 C HN 0.615 nan 8.230 nan 0.000 0.499 95 D N 1.200 121.467 120.400 -0.221 0.000 2.084 95 D HA -0.084 4.554 4.640 -0.002 0.000 0.194 95 D C 2.351 178.597 176.300 -0.090 0.000 0.990 95 D CA 1.818 55.742 54.000 -0.126 0.000 0.826 95 D CB -0.647 40.111 40.800 -0.070 0.000 0.971 95 D HN 0.447 nan 8.370 nan 0.000 0.453 96 A N 0.522 123.289 122.820 -0.088 0.000 1.892 96 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 96 A C 2.530 180.071 177.584 -0.072 0.000 1.188 96 A CA 1.829 53.825 52.037 -0.068 0.000 0.631 96 A CB -0.905 18.052 19.000 -0.072 0.000 0.822 96 A HN 0.173 nan 8.150 nan 0.000 0.447 97 V N -0.483 119.372 119.914 -0.098 0.000 2.427 97 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 97 V C 2.714 178.766 176.094 -0.070 0.000 1.051 97 V CA 2.350 64.599 62.300 -0.084 0.000 1.048 97 V CB -1.267 30.494 31.823 -0.103 0.000 0.666 97 V HN 0.626 nan 8.190 nan 0.000 0.456 98 T N 0.009 114.515 114.554 -0.081 0.000 2.622 98 T HA -0.285 4.064 4.350 -0.002 0.000 0.266 98 T C 1.936 176.609 174.700 -0.046 0.000 1.047 98 T CA 1.984 64.046 62.100 -0.064 0.000 1.159 98 T CB -0.335 68.489 68.868 -0.074 0.000 0.863 98 T HN 0.578 nan 8.240 nan 0.000 0.422 99 Q N 0.332 120.106 119.800 -0.043 0.000 2.096 99 Q HA -0.058 4.281 4.340 -0.002 0.000 0.204 99 Q C 2.714 178.698 176.000 -0.026 0.000 0.982 99 Q CA 1.452 57.237 55.803 -0.030 0.000 0.850 99 Q CB -0.526 28.197 28.738 -0.025 0.000 0.901 99 Q HN 0.605 nan 8.270 nan 0.000 0.422 100 G N 1.091 109.873 108.800 -0.030 0.000 2.414 100 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.215 100 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.215 100 G C 1.430 176.319 174.900 -0.020 0.000 1.188 100 G CA 0.475 45.561 45.100 -0.023 0.000 0.783 100 G HN 0.150 nan 8.290 nan 0.000 0.537 101 L N 0.467 121.676 121.223 -0.024 0.000 2.046 101 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 101 L C 3.205 180.066 176.870 -0.016 0.000 1.077 101 L CA 1.530 56.359 54.840 -0.020 0.000 0.747 101 L CB -0.954 41.091 42.059 -0.024 0.000 0.896 101 L HN 0.181 nan 8.230 nan 0.000 0.432 102 T N -0.552 113.992 114.554 -0.018 0.000 2.652 102 T HA -0.278 4.071 4.350 -0.002 0.000 0.267 102 T C 1.974 176.668 174.700 -0.010 0.000 1.039 102 T CA 1.833 63.925 62.100 -0.014 0.000 1.153 102 T CB -0.283 68.575 68.868 -0.017 0.000 0.863 102 T HN 0.294 nan 8.240 nan 0.000 0.428 103 R N 0.658 121.151 120.500 -0.011 0.000 2.091 103 R HA -0.093 4.246 4.340 -0.002 0.000 0.238 103 R C 2.267 178.564 176.300 -0.005 0.000 1.136 103 R CA 1.342 57.438 56.100 -0.007 0.000 0.959 103 R CB -0.603 29.692 30.300 -0.008 0.000 0.856 103 R HN 0.244 nan 8.270 nan 0.000 0.437 104 V N 1.103 121.014 119.914 -0.005 0.000 2.307 104 V HA -0.258 3.861 4.120 -0.002 0.000 0.245 104 V C 2.531 178.626 176.094 0.002 0.000 1.045 104 V CA 1.996 64.296 62.300 -0.001 0.000 1.024 104 V CB -0.445 31.377 31.823 -0.002 0.000 0.651 104 V HN 0.662 nan 8.190 nan 0.000 0.449 105 S N 0.562 116.262 115.700 -0.000 0.000 2.359 105 S HA -0.201 4.268 4.470 -0.002 0.000 0.224 105 S C 1.970 176.572 174.600 0.003 0.000 1.035 105 S CA 1.850 60.051 58.200 0.002 0.000 1.018 105 S CB -0.747 62.453 63.200 -0.000 0.000 0.876 105 S HN 0.515 nan 8.310 nan 0.000 0.448 106 L N 1.260 122.484 121.223 0.001 0.000 2.109 106 L HA -0.023 4.316 4.340 -0.002 0.000 0.207 106 L C 2.394 179.265 176.870 0.002 0.000 1.086 106 L CA 1.252 56.093 54.840 0.001 0.000 0.760 106 L CB -0.711 41.347 42.059 -0.001 0.000 0.910 106 L HN 0.220 nan 8.230 nan 0.000 0.437 107 D N -0.077 120.325 120.400 0.002 0.000 2.144 107 D HA -0.146 4.493 4.640 -0.002 0.000 0.199 107 D C 2.304 178.608 176.300 0.006 0.000 0.984 107 D CA 1.785 55.787 54.000 0.004 0.000 0.834 107 D CB -0.015 40.787 40.800 0.003 0.000 0.955 107 D HN 0.336 nan 8.370 nan 0.000 0.465 108 S N -1.219 114.486 115.700 0.008 0.000 2.535 108 S HA 0.102 4.571 4.470 -0.002 0.000 0.214 108 S C 0.709 175.317 174.600 0.013 0.000 0.980 108 S CA 0.046 58.253 58.200 0.012 0.000 0.907 108 S CB 0.317 63.528 63.200 0.017 0.000 0.790 108 S HN -0.037 nan 8.310 nan 0.000 0.510 109 S N 1.039 116.745 115.700 0.010 0.000 3.631 109 S HA -0.116 4.353 4.470 -0.002 0.000 0.366 109 S C -0.227 174.382 174.600 0.015 0.000 0.993 109 S CA 0.934 59.140 58.200 0.011 0.000 1.167 109 S CB -2.025 61.181 63.200 0.010 0.000 0.909 109 S HN 0.785 nan 8.310 nan 0.000 0.478 110 T N 2.616 117.180 114.554 0.016 0.000 2.921 110 T HA 0.479 4.827 4.350 -0.002 0.000 0.297 110 T C -2.831 171.878 174.700 0.016 0.000 1.013 110 T CA -1.262 60.851 62.100 0.021 0.000 0.990 110 T CB 2.198 71.084 68.868 0.030 0.000 1.023 110 T HN -0.106 nan 8.240 nan 0.000 0.447 111 P HA 0.173 nan 4.420 nan 0.000 0.263 111 P C -0.791 176.513 177.300 0.007 0.000 1.195 111 P CA -0.263 62.843 63.100 0.010 0.000 0.762 111 P CB 0.338 32.044 31.700 0.011 0.000 0.799 112 I N 2.615 123.186 120.570 0.001 0.000 2.371 112 I HA 0.313 4.481 4.170 -0.002 0.000 0.282 112 I C 0.832 176.944 176.117 -0.007 0.000 1.031 112 I CA -1.280 60.017 61.300 -0.004 0.000 1.180 112 I CB 0.576 38.571 38.000 -0.007 0.000 1.336 112 I HN 0.291 nan 8.210 nan 0.000 0.467 113 A N 5.432 128.248 122.820 -0.008 0.000 2.407 113 A HA 0.230 4.548 4.320 -0.002 0.000 0.248 113 A C 0.432 178.010 177.584 -0.010 0.000 1.082 113 A CA -0.269 51.763 52.037 -0.007 0.000 0.785 113 A CB 0.079 19.076 19.000 -0.006 0.000 1.020 113 A HN 0.712 nan 8.150 nan 0.000 0.489 114 N N 1.439 120.133 118.700 -0.009 0.000 2.482 114 N HA 0.365 5.103 4.740 -0.002 0.000 0.242 114 N C 0.425 175.930 175.510 -0.008 0.000 1.100 114 N CA 0.457 53.500 53.050 -0.012 0.000 0.946 114 N CB 0.534 39.013 38.487 -0.013 0.000 1.227 114 N HN 0.594 nan 8.380 nan 0.000 0.508 115 G N 1.956 110.751 108.800 -0.008 0.000 3.993 115 G HA2 0.194 4.153 3.960 -0.002 0.000 0.294 115 G HA3 0.194 4.153 3.960 -0.002 0.000 0.294 115 G C -0.589 174.310 174.900 -0.001 0.000 1.043 115 G CA -0.257 44.842 45.100 -0.003 0.000 0.839 115 G HN 0.378 nan 8.290 nan 0.000 0.516 116 V N 2.377 122.286 119.914 -0.009 0.000 2.304 116 V HA 0.336 4.455 4.120 -0.002 0.000 0.269 116 V C 0.366 176.454 176.094 -0.009 0.000 1.036 116 V CA -0.692 61.601 62.300 -0.012 0.000 0.840 116 V CB 0.908 32.712 31.823 -0.032 0.000 1.036 116 V HN 0.204 nan 8.190 nan 0.000 0.466 117 L N 4.800 126.026 121.223 0.005 0.000 2.426 117 L HA 0.422 4.761 4.340 -0.002 0.000 0.271 117 L C 0.684 177.571 176.870 0.027 0.000 1.169 117 L CA 0.229 55.078 54.840 0.014 0.000 0.836 117 L CB 0.985 43.053 42.059 0.015 0.000 1.112 117 L HN 0.789 nan 8.230 nan 0.000 0.465 118 T N -1.559 113.032 114.554 0.061 0.000 3.077 118 T HA 0.450 4.799 4.350 -0.002 0.000 0.359 118 T C -0.259 174.594 174.700 0.255 0.000 1.108 118 T CA -0.773 61.423 62.100 0.160 0.000 1.170 118 T CB 0.861 69.766 68.868 0.063 0.000 1.045 118 T HN 0.673 nan 8.240 nan 0.000 0.505 119 T N 0.226 114.907 114.554 0.211 0.000 2.942 119 T HA 0.520 4.869 4.350 -0.002 0.000 0.289 119 T C 0.651 175.258 174.700 -0.155 0.000 1.044 119 T CA -0.910 61.209 62.100 0.030 0.000 1.023 119 T CB 1.637 70.497 68.868 -0.014 0.000 1.123 119 T HN 0.165 nan 8.240 nan 0.000 0.512 120 N N 0.705 119.293 118.700 -0.186 0.000 2.333 120 N HA 0.097 4.836 4.740 -0.002 0.000 0.178 120 N C 0.928 176.330 175.510 -0.179 0.000 1.018 120 N CA 1.133 54.026 53.050 -0.262 0.000 0.882 120 N CB -0.014 38.359 38.487 -0.189 0.000 0.984 120 N HN 0.954 nan 8.380 nan 0.000 0.434 121 T N -3.130 111.355 114.554 -0.115 0.000 2.901 121 T HA 0.315 4.663 4.350 -0.002 0.000 0.293 121 T C 0.799 175.456 174.700 -0.073 0.000 1.084 121 T CA -0.800 61.251 62.100 -0.081 0.000 1.008 121 T CB 2.750 71.584 68.868 -0.058 0.000 1.170 121 T HN -0.039 nan 8.240 nan 0.000 0.509 122 E N 0.302 120.468 120.200 -0.058 0.000 2.106 122 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 122 E C 1.680 178.259 176.600 -0.035 0.000 0.984 122 E CA 1.164 57.531 56.400 -0.055 0.000 0.806 122 E CB -0.014 29.674 29.700 -0.020 0.000 0.750 122 E HN 0.793 nan 8.360 nan 0.000 0.458 123 E N 0.250 120.435 120.200 -0.025 0.000 2.070 123 E HA -0.269 4.080 4.350 -0.002 0.000 0.197 123 E C 2.231 178.819 176.600 -0.019 0.000 1.004 123 E CA 1.602 57.992 56.400 -0.017 0.000 0.805 123 E CB -0.033 29.658 29.700 -0.016 0.000 0.744 123 E HN 0.387 nan 8.360 nan 0.000 0.451 124 Q N -0.296 119.488 119.800 -0.027 0.000 2.124 124 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 124 Q C 2.118 178.106 176.000 -0.019 0.000 0.977 124 Q CA 1.286 57.076 55.803 -0.023 0.000 0.850 124 Q CB -0.115 28.606 28.738 -0.029 0.000 0.901 124 Q HN 0.237 nan 8.270 nan 0.000 0.429 125 A N 0.879 123.682 122.820 -0.028 0.000 1.873 125 A HA -0.156 4.163 4.320 -0.002 0.000 0.215 125 A C 2.073 179.651 177.584 -0.011 0.000 1.186 125 A CA 1.026 53.048 52.037 -0.024 0.000 0.616 125 A CB -0.733 18.234 19.000 -0.054 0.000 0.823 125 A HN 0.285 nan 8.150 nan 0.000 0.442 126 L N -0.490 120.728 121.223 -0.010 0.000 2.013 126 L HA -0.235 4.104 4.340 -0.002 0.000 0.212 126 L C 2.273 179.143 176.870 0.001 0.000 1.073 126 L CA 1.823 56.663 54.840 0.001 0.000 0.753 126 L CB -0.576 41.485 42.059 0.002 0.000 0.890 126 L HN 0.361 nan 8.230 nan 0.000 0.432 127 D N -0.099 120.300 120.400 -0.002 0.000 2.351 127 D HA -0.132 4.507 4.640 -0.002 0.000 0.216 127 D C 1.657 177.957 176.300 -0.000 0.000 0.968 127 D CA 0.890 54.889 54.000 -0.002 0.000 0.899 127 D CB 0.180 40.977 40.800 -0.004 0.000 0.907 127 D HN 0.169 nan 8.370 nan 0.000 0.514 128 R N -1.058 119.443 120.500 0.000 0.000 2.543 128 R HA 0.424 4.763 4.340 -0.002 0.000 0.323 128 R C 0.739 177.043 176.300 0.005 0.000 1.002 128 R CA 0.174 56.276 56.100 0.002 0.000 1.106 128 R CB 1.030 31.331 30.300 0.002 0.000 1.280 128 R HN -0.043 nan 8.270 nan 0.000 0.549 129 A N 0.248 123.072 122.820 0.007 0.000 2.465 129 A HA 0.379 4.698 4.320 -0.002 0.000 0.255 129 A C 1.155 178.746 177.584 0.011 0.000 1.274 129 A CA 0.230 52.274 52.037 0.011 0.000 0.920 129 A CB 0.191 19.200 19.000 0.016 0.000 1.033 129 A HN 0.301 nan 8.150 nan 0.000 0.516 130 G N -0.258 108.546 108.800 0.008 0.000 2.198 130 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.260 130 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.260 130 G C 0.109 175.013 174.900 0.008 0.000 1.025 130 G CA 0.573 45.677 45.100 0.007 0.000 0.769 130 G HN 0.467 nan 8.290 nan 0.000 0.507 131 L N -0.917 120.311 121.223 0.008 0.000 2.468 131 L HA 0.355 4.694 4.340 -0.002 0.000 0.254 131 L C -0.178 176.696 176.870 0.006 0.000 1.171 131 L CA -2.019 52.826 54.840 0.008 0.000 0.809 131 L CB 0.494 42.559 42.059 0.010 0.000 1.155 131 L HN -0.096 nan 8.230 nan 0.000 0.473 132 P HA -0.172 nan 4.420 nan 0.000 0.215 132 P C 1.000 178.302 177.300 0.004 0.000 1.163 132 P CA 1.476 64.579 63.100 0.005 0.000 0.894 132 P CB -0.068 31.635 31.700 0.005 0.000 0.791 133 T N -4.612 109.944 114.554 0.004 0.000 3.278 133 T HA 0.224 4.573 4.350 -0.002 0.000 0.251 133 T C 0.578 175.280 174.700 0.002 0.000 1.039 133 T CA -0.342 61.760 62.100 0.003 0.000 0.935 133 T CB -0.771 68.099 68.868 0.003 0.000 1.034 133 T HN -0.164 nan 8.240 nan 0.000 0.575 134 S N 0.881 116.583 115.700 0.003 0.000 2.565 134 S HA 0.607 5.075 4.470 -0.002 0.000 0.274 134 S C 1.565 176.166 174.600 0.002 0.000 1.309 134 S CA -0.290 57.911 58.200 0.003 0.000 1.043 134 S CB 1.099 64.301 63.200 0.004 0.000 0.939 134 S HN 0.582 nan 8.310 nan 0.000 0.504 135 A N 3.049 125.869 122.820 0.001 0.000 1.929 135 A HA 0.095 4.414 4.320 -0.002 0.000 0.216 135 A C 0.758 178.343 177.584 0.001 0.000 1.176 135 A CA 0.945 52.983 52.037 0.000 0.000 0.628 135 A CB -0.008 18.992 19.000 -0.001 0.000 0.816 135 A HN 0.791 nan 8.150 nan 0.000 0.444 136 E N -1.609 118.591 120.200 0.001 0.000 2.410 136 E HA 0.390 4.739 4.350 -0.002 0.000 0.269 136 E C -1.794 174.808 176.600 0.003 0.000 0.937 136 E CA -0.714 55.687 56.400 0.002 0.000 0.793 136 E CB 1.558 31.259 29.700 0.001 0.000 1.314 136 E HN 0.105 nan 8.360 nan 0.000 0.447 137 D N 1.260 121.662 120.400 0.003 0.000 2.400 137 D HA 0.131 4.770 4.640 -0.002 0.000 0.272 137 D C 0.122 176.425 176.300 0.004 0.000 1.220 137 D CA -0.151 53.851 54.000 0.005 0.000 0.897 137 D CB 0.802 41.604 40.800 0.004 0.000 1.134 137 D HN 0.306 nan 8.370 nan 0.000 0.507 138 K N 1.165 121.568 120.400 0.005 0.000 2.097 138 K HA -0.002 4.317 4.320 -0.002 0.000 0.205 138 K C 1.876 178.478 176.600 0.004 0.000 1.050 138 K CA 1.398 57.688 56.287 0.004 0.000 0.938 138 K CB -0.041 32.462 32.500 0.005 0.000 0.718 138 K HN 0.362 nan 8.250 nan 0.000 0.442 139 G N 0.399 109.202 108.800 0.006 0.000 2.440 139 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.218 139 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.218 139 G C 1.521 176.424 174.900 0.004 0.000 1.154 139 G CA 1.021 46.125 45.100 0.006 0.000 0.767 139 G HN 0.437 nan 8.290 nan 0.000 0.552 140 A N 0.462 123.284 122.820 0.004 0.000 1.845 140 A HA -0.092 4.227 4.320 -0.002 0.000 0.215 140 A C 2.320 179.906 177.584 0.002 0.000 1.195 140 A CA 2.012 54.051 52.037 0.003 0.000 0.616 140 A CB -0.680 18.323 19.000 0.004 0.000 0.832 140 A HN 0.420 nan 8.150 nan 0.000 0.443 141 Q N -0.619 119.182 119.800 0.002 0.000 2.118 141 Q HA -0.257 4.081 4.340 -0.002 0.000 0.211 141 Q C 2.383 178.384 176.000 0.001 0.000 0.998 141 Q CA 1.952 57.756 55.803 0.001 0.000 0.872 141 Q CB -0.484 28.255 28.738 0.001 0.000 0.925 141 Q HN 0.703 nan 8.270 nan 0.000 0.414 142 A N 0.182 123.002 122.820 -0.000 0.000 1.933 142 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 142 A C 2.228 179.811 177.584 -0.001 0.000 1.175 142 A CA 1.880 53.916 52.037 -0.002 0.000 0.628 142 A CB -0.786 18.212 19.000 -0.003 0.000 0.814 142 A HN 0.373 nan 8.150 nan 0.000 0.444 143 T N -0.306 114.248 114.554 -0.000 0.000 2.777 143 T HA -0.094 4.255 4.350 -0.002 0.000 0.266 143 T C 1.890 176.591 174.700 0.002 0.000 1.040 143 T CA 1.430 63.530 62.100 0.000 0.000 1.141 143 T CB -0.459 68.409 68.868 0.000 0.000 0.868 143 T HN 0.157 nan 8.240 nan 0.000 0.444 144 V N 1.995 121.910 119.914 0.002 0.000 2.282 144 V HA -0.235 3.884 4.120 -0.002 0.000 0.249 144 V C 2.932 179.028 176.094 0.003 0.000 1.057 144 V CA 1.870 64.172 62.300 0.003 0.000 1.032 144 V CB -1.334 30.491 31.823 0.002 0.000 0.645 144 V HN 0.547 nan 8.190 nan 0.000 0.447 145 A N 0.002 122.823 122.820 0.002 0.000 1.865 145 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 145 A C 2.472 180.058 177.584 0.004 0.000 1.191 145 A CA 2.450 54.489 52.037 0.002 0.000 0.623 145 A CB -1.025 17.975 19.000 0.000 0.000 0.826 145 A HN 0.609 nan 8.150 nan 0.000 0.444 146 A N -0.220 122.602 122.820 0.003 0.000 1.873 146 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 146 A C 2.234 179.824 177.584 0.009 0.000 1.193 146 A CA 1.774 53.814 52.037 0.005 0.000 0.629 146 A CB -0.797 18.204 19.000 0.002 0.000 0.826 146 A HN 0.497 nan 8.150 nan 0.000 0.447 147 L N -1.050 120.178 121.223 0.008 0.000 2.017 147 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 147 L C 3.147 180.023 176.870 0.009 0.000 1.073 147 L CA 1.238 56.084 54.840 0.010 0.000 0.745 147 L CB -0.659 41.405 42.059 0.008 0.000 0.894 147 L HN 0.469 nan 8.230 nan 0.000 0.432 148 A N -0.465 122.359 122.820 0.007 0.000 1.933 148 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 148 A C 2.339 179.928 177.584 0.008 0.000 1.175 148 A CA 2.284 54.325 52.037 0.006 0.000 0.628 148 A CB -0.848 18.155 19.000 0.005 0.000 0.814 148 A HN 0.420 nan 8.150 nan 0.000 0.444 149 T N 0.254 114.814 114.554 0.009 0.000 2.812 149 T HA 0.066 4.415 4.350 -0.002 0.000 0.264 149 T C 2.251 176.960 174.700 0.014 0.000 1.042 149 T CA 1.306 63.412 62.100 0.011 0.000 1.140 149 T CB -0.470 68.404 68.868 0.009 0.000 0.870 149 T HN 0.590 nan 8.240 nan 0.000 0.445 150 A N 1.581 124.411 122.820 0.016 0.000 1.892 150 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 150 A C 2.306 179.900 177.584 0.018 0.000 1.188 150 A CA 1.474 53.523 52.037 0.020 0.000 0.631 150 A CB -1.002 18.012 19.000 0.022 0.000 0.822 150 A HN 0.475 nan 8.150 nan 0.000 0.447 151 L N -1.066 120.165 121.223 0.013 0.000 2.093 151 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 151 L C 2.822 179.700 176.870 0.014 0.000 1.085 151 L CA 1.673 56.518 54.840 0.008 0.000 0.755 151 L CB -0.782 41.278 42.059 0.003 0.000 0.904 151 L HN 0.372 nan 8.230 nan 0.000 0.435 152 T N 0.300 114.864 114.554 0.016 0.000 2.708 152 T HA -0.174 4.175 4.350 -0.002 0.000 0.266 152 T C 1.948 176.666 174.700 0.031 0.000 1.037 152 T CA 1.295 63.408 62.100 0.021 0.000 1.146 152 T CB -0.246 68.632 68.868 0.017 0.000 0.865 152 T HN 0.188 nan 8.240 nan 0.000 0.435 153 L N 0.431 121.671 121.223 0.029 0.000 2.083 153 L HA -0.045 4.293 4.340 -0.002 0.000 0.209 153 L C 2.872 179.772 176.870 0.050 0.000 1.083 153 L CA 1.194 56.054 54.840 0.034 0.000 0.752 153 L CB -0.507 41.568 42.059 0.026 0.000 0.899 153 L HN 0.159 nan 8.230 nan 0.000 0.433 154 R N 0.127 120.656 120.500 0.048 0.000 2.091 154 R HA -0.189 4.150 4.340 -0.002 0.000 0.238 154 R C 2.201 178.575 176.300 0.123 0.000 1.136 154 R CA 1.435 57.574 56.100 0.065 0.000 0.959 154 R CB -0.023 30.293 30.300 0.026 0.000 0.856 154 R HN 0.307 nan 8.270 nan 0.000 0.437 155 E N 0.516 120.775 120.200 0.097 0.000 2.107 155 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 155 E C 2.088 178.829 176.600 0.235 0.000 0.982 155 E CA 0.829 57.334 56.400 0.174 0.000 0.809 155 E CB -0.021 29.726 29.700 0.079 0.000 0.756 155 E HN 0.408 nan 8.360 nan 0.000 0.459 156 L N 0.300 121.589 121.223 0.112 0.000 2.093 156 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 156 L C 1.680 178.564 176.870 0.023 0.000 1.085 156 L CA 0.755 55.629 54.840 0.056 0.000 0.755 156 L CB -0.164 41.915 42.059 0.032 0.000 0.904 156 L HN -0.060 nan 8.230 nan 0.000 0.435 157 R N -0.143 120.387 120.500 0.051 0.000 2.668 157 R HA 0.409 4.748 4.340 -0.002 0.000 0.268 157 R C 0.213 176.468 176.300 -0.076 0.000 1.232 157 R CA -0.221 55.886 56.100 0.011 0.000 1.166 157 R CB 0.203 30.527 30.300 0.040 0.000 1.179 157 R HN 0.062 nan 8.270 nan 0.000 0.606 158 A N 1.588 124.362 122.820 -0.075 0.000 2.450 158 A HA 0.241 4.559 4.320 -0.002 0.000 0.255 158 A C -0.270 177.268 177.584 -0.077 0.000 1.096 158 A CA 0.179 52.130 52.037 -0.143 0.000 0.778 158 A CB -0.236 18.725 19.000 -0.065 0.000 1.031 158 A HN 0.911 nan 8.150 nan 0.000 0.494 159 H N -0.148 118.921 119.070 -0.000 0.000 2.887 159 H HA 0.487 5.042 4.556 -0.002 0.000 0.290 159 H C -0.230 175.098 175.328 -0.000 0.000 1.429 159 H CA -0.073 55.975 56.048 -0.001 0.000 1.137 159 H CB 0.359 30.121 29.762 -0.000 0.000 1.824 159 H HN 0.674 nan 8.280 nan 0.000 0.520 160 S N 0.000 115.846 115.700 0.243 0.000 2.498 160 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 160 S CA 0.000 58.301 58.200 0.169 0.000 1.107 160 S CB 0.000 63.254 63.200 0.089 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517