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 2c94_1_B 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 52.037 52.037 0.000 0.000 0.836 15 A CB 0.000 19.002 19.000 0.004 0.000 0.831 16 S N -0.553 115.147 115.700 0.000 0.000 2.465 16 S HA -0.003 4.467 4.470 -0.000 0.000 0.241 16 S C 1.625 176.226 174.600 0.003 0.000 1.000 16 S CA 1.786 59.987 58.200 0.002 0.000 0.964 16 S CB -0.453 62.747 63.200 0.000 0.000 0.763 16 S HN 1.298 nan 8.310 nan 0.000 0.512 17 G N 1.138 109.938 108.800 -0.001 0.000 3.042 17 G HA2 0.327 4.287 3.960 -0.000 0.000 0.212 17 G HA3 0.327 4.287 3.960 -0.000 0.000 0.212 17 G C 0.414 175.316 174.900 0.004 0.000 1.166 17 G CA 0.279 45.378 45.100 -0.002 0.000 0.767 17 G HN 0.740 nan 8.290 nan 0.000 0.546 18 V N -1.309 118.610 119.914 0.010 0.000 2.583 18 V HA 0.601 4.721 4.120 -0.000 0.000 0.287 18 V C -0.289 175.827 176.094 0.036 0.000 1.051 18 V CA -1.387 60.925 62.300 0.020 0.000 1.010 18 V CB 0.983 32.818 31.823 0.020 0.000 0.988 18 V HN 0.185 nan 8.190 nan 0.000 0.478 19 R N 4.369 124.899 120.500 0.050 0.000 2.198 19 R HA 0.625 4.965 4.340 -0.000 0.000 0.339 19 R C -0.764 175.645 176.300 0.182 0.000 1.020 19 R CA -0.476 55.681 56.100 0.095 0.000 0.864 19 R CB 1.221 31.535 30.300 0.024 0.000 1.105 19 R HN 0.778 nan 8.270 nan 0.000 0.463 20 L N 2.349 123.672 121.223 0.166 0.000 2.317 20 L HA 0.711 5.051 4.340 -0.000 0.000 0.281 20 L C -0.819 176.045 176.870 -0.010 0.000 1.024 20 L CA -0.308 54.583 54.840 0.084 0.000 0.810 20 L CB 1.706 43.786 42.059 0.035 0.000 1.240 20 L HN 0.721 nan 8.230 nan 0.000 0.427 21 A N 5.823 128.522 122.820 -0.202 0.000 2.374 21 A HA 0.854 5.174 4.320 -0.000 0.000 0.317 21 A C -1.045 176.430 177.584 -0.182 0.000 1.094 21 A CA -0.517 51.286 52.037 -0.390 0.000 0.765 21 A CB 0.956 19.457 19.000 -0.832 0.000 1.268 21 A HN 0.665 nan 8.150 nan 0.000 0.438 22 I N 1.664 122.153 120.570 -0.135 0.000 2.466 22 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 22 I C -0.775 175.305 176.117 -0.062 0.000 1.026 22 I CA -0.885 60.371 61.300 -0.073 0.000 1.078 22 I CB 2.027 40.003 38.000 -0.041 0.000 1.249 22 I HN 0.402 nan 8.210 nan 0.000 0.429 23 V N 6.355 126.241 119.914 -0.046 0.000 2.409 23 V HA 0.881 5.001 4.120 -0.000 0.000 0.291 23 V C -0.499 175.591 176.094 -0.007 0.000 1.020 23 V CA -0.094 62.190 62.300 -0.027 0.000 0.848 23 V CB 1.457 33.263 31.823 -0.028 0.000 0.990 23 V HN 0.808 nan 8.190 nan 0.000 0.430 24 A N 4.795 127.619 122.820 0.007 0.000 2.335 24 A HA 0.750 5.070 4.320 -0.000 0.000 0.304 24 A C -0.125 177.485 177.584 0.043 0.000 1.118 24 A CA -0.289 51.762 52.037 0.024 0.000 0.757 24 A CB 1.702 20.716 19.000 0.024 0.000 1.188 24 A HN 1.182 nan 8.150 nan 0.000 0.460 25 S N 1.375 117.111 115.700 0.060 0.000 2.576 25 S HA 0.304 4.774 4.470 -0.000 0.000 0.276 25 S C 0.974 175.649 174.600 0.126 0.000 1.339 25 S CA 0.134 58.392 58.200 0.097 0.000 1.039 25 S CB 0.632 63.893 63.200 0.102 0.000 0.902 25 S HN 0.701 nan 8.310 nan 0.000 0.516 26 S N 2.896 118.683 115.700 0.145 0.000 2.535 26 S HA 0.150 4.620 4.470 -0.000 0.000 0.214 26 S C -0.177 174.499 174.600 0.128 0.000 0.980 26 S CA -0.473 57.792 58.200 0.108 0.000 0.907 26 S CB -0.100 63.132 63.200 0.054 0.000 0.790 26 S HN 0.772 nan 8.310 nan 0.000 0.510 27 W N 3.558 124.852 121.300 -0.009 0.000 2.231 27 W HA 0.142 4.802 4.660 -0.000 0.000 0.341 27 W C 0.608 177.114 176.519 -0.022 0.000 1.298 27 W CA 0.654 57.946 57.345 -0.088 0.000 1.266 27 W CB -0.105 29.312 29.460 -0.072 0.000 1.172 27 W HN 0.374 nan 8.180 nan 0.000 0.568 28 H N 1.788 120.968 119.070 0.183 0.000 2.794 28 H HA -0.169 4.387 4.556 -0.000 0.000 0.324 28 H C 1.221 176.594 175.328 0.073 0.000 1.037 28 H CA 0.721 56.838 56.048 0.116 0.000 1.062 28 H CB -1.360 28.496 29.762 0.156 0.000 1.622 28 H HN 0.823 nan 8.280 nan 0.000 0.371 29 G N 1.948 110.798 108.800 0.084 0.000 2.514 29 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.217 29 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.217 29 G C 1.582 176.520 174.900 0.063 0.000 1.198 29 G CA 1.175 46.306 45.100 0.053 0.000 0.780 29 G HN 0.546 nan 8.290 nan 0.000 0.565 30 K N 0.255 120.693 120.400 0.063 0.000 2.032 30 K HA -0.061 4.259 4.320 -0.000 0.000 0.209 30 K C 2.557 179.191 176.600 0.057 0.000 1.048 30 K CA 1.474 57.791 56.287 0.051 0.000 0.927 30 K CB -0.315 32.212 32.500 0.045 0.000 0.712 30 K HN 0.421 nan 8.250 nan 0.000 0.441 31 I N 0.951 121.569 120.570 0.079 0.000 2.226 31 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 31 I C 2.862 179.019 176.117 0.068 0.000 1.100 31 I CA 0.887 62.227 61.300 0.067 0.000 1.374 31 I CB -0.650 37.389 38.000 0.066 0.000 1.057 31 I HN 0.448 nan 8.210 nan 0.000 0.413 32 C N 1.778 121.133 119.300 0.090 0.000 2.398 32 C HA -0.242 4.218 4.460 -0.000 0.000 0.276 32 C C 2.516 177.535 174.990 0.049 0.000 1.222 32 C CA 1.832 60.896 59.018 0.076 0.000 1.746 32 C CB -1.026 26.767 27.740 0.089 0.000 2.039 32 C HN 0.493 nan 8.230 nan 0.000 0.470 33 D N 0.478 120.904 120.400 0.043 0.000 2.149 33 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 33 D C 2.409 178.724 176.300 0.025 0.000 0.990 33 D CA 1.842 55.859 54.000 0.030 0.000 0.839 33 D CB -0.500 40.316 40.800 0.026 0.000 0.948 33 D HN 0.671 nan 8.370 nan 0.000 0.460 34 A N 0.382 123.218 122.820 0.027 0.000 1.873 34 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 34 A C 2.374 179.969 177.584 0.020 0.000 1.186 34 A CA 0.826 52.876 52.037 0.022 0.000 0.616 34 A CB -0.772 18.241 19.000 0.022 0.000 0.823 34 A HN 0.206 nan 8.150 nan 0.000 0.442 35 L N -1.014 120.223 121.223 0.024 0.000 2.042 35 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 35 L C 2.564 179.443 176.870 0.016 0.000 1.076 35 L CA 1.264 56.116 54.840 0.020 0.000 0.749 35 L CB -0.597 41.477 42.059 0.025 0.000 0.893 35 L HN 0.444 nan 8.230 nan 0.000 0.432 36 L N 0.336 121.570 121.223 0.018 0.000 2.046 36 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 36 L C 2.031 178.907 176.870 0.010 0.000 1.077 36 L CA 2.026 56.873 54.840 0.013 0.000 0.747 36 L CB -0.632 41.436 42.059 0.015 0.000 0.896 36 L HN 0.245 nan 8.230 nan 0.000 0.432 37 D N -1.104 119.303 120.400 0.012 0.000 2.097 37 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 37 D C 2.182 178.487 176.300 0.008 0.000 0.989 37 D CA 1.453 55.459 54.000 0.009 0.000 0.827 37 D CB -0.421 40.385 40.800 0.010 0.000 0.966 37 D HN 0.389 nan 8.370 nan 0.000 0.456 38 G N 0.045 108.850 108.800 0.008 0.000 2.418 38 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 38 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 38 G C 1.715 176.618 174.900 0.005 0.000 1.158 38 G CA 1.222 46.326 45.100 0.007 0.000 0.771 38 G HN 0.441 nan 8.290 nan 0.000 0.545 39 A N 0.807 123.630 122.820 0.005 0.000 1.877 39 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 39 A C 2.443 180.029 177.584 0.003 0.000 1.186 39 A CA 1.714 53.753 52.037 0.003 0.000 0.620 39 A CB -0.432 18.569 19.000 0.001 0.000 0.822 39 A HN 0.348 nan 8.150 nan 0.000 0.443 40 R N -0.393 120.109 120.500 0.004 0.000 2.096 40 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 40 R C 2.203 178.505 176.300 0.005 0.000 1.127 40 R CA 1.558 57.660 56.100 0.004 0.000 0.968 40 R CB -0.216 30.087 30.300 0.005 0.000 0.861 40 R HN 0.512 nan 8.270 nan 0.000 0.440 41 K N 0.034 120.437 120.400 0.005 0.000 2.057 41 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 41 K C 2.053 178.655 176.600 0.004 0.000 1.050 41 K CA 1.122 57.412 56.287 0.005 0.000 0.935 41 K CB -0.035 32.468 32.500 0.005 0.000 0.715 41 K HN -0.009 nan 8.250 nan 0.000 0.439 42 V N 1.525 121.442 119.914 0.004 0.000 2.295 42 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 42 V C 2.373 178.470 176.094 0.004 0.000 1.049 42 V CA 2.098 64.400 62.300 0.004 0.000 1.024 42 V CB -0.666 31.160 31.823 0.003 0.000 0.648 42 V HN 0.363 nan 8.190 nan 0.000 0.447 43 A N -0.008 122.815 122.820 0.005 0.000 1.883 43 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 43 A C 2.415 180.003 177.584 0.007 0.000 1.186 43 A CA 2.375 54.416 52.037 0.006 0.000 0.624 43 A CB -0.901 18.103 19.000 0.007 0.000 0.822 43 A HN 0.603 nan 8.150 nan 0.000 0.444 44 A N -0.708 122.116 122.820 0.006 0.000 1.933 44 A HA 0.142 4.462 4.320 -0.000 0.000 0.218 44 A C 2.367 179.954 177.584 0.005 0.000 1.175 44 A CA 1.841 53.882 52.037 0.006 0.000 0.628 44 A CB -1.279 17.724 19.000 0.006 0.000 0.814 44 A HN 0.778 nan 8.150 nan 0.000 0.444 45 G N -1.446 107.357 108.800 0.004 0.000 2.443 45 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.219 45 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.219 45 G C 1.201 176.103 174.900 0.003 0.000 1.131 45 G CA 1.304 46.406 45.100 0.003 0.000 0.775 45 G HN 0.528 nan 8.290 nan 0.000 0.547 46 C N 0.292 119.595 119.300 0.004 0.000 2.754 46 C HA 0.553 5.013 4.460 -0.000 0.000 0.276 46 C C 1.983 176.975 174.990 0.004 0.000 1.264 46 C CA -0.024 58.996 59.018 0.003 0.000 1.700 46 C CB -0.765 26.977 27.740 0.004 0.000 1.885 46 C HN 0.765 nan 8.230 nan 0.000 0.607 47 G N 0.623 109.425 108.800 0.004 0.000 2.148 47 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.203 47 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.203 47 G C -0.211 174.693 174.900 0.007 0.000 0.993 47 G CA -0.416 44.687 45.100 0.004 0.000 0.661 47 G HN 0.481 nan 8.290 nan 0.000 0.518 48 L N 0.987 122.215 121.223 0.009 0.000 2.324 48 L HA 0.472 4.812 4.340 -0.000 0.000 0.274 48 L C 0.137 177.015 176.870 0.012 0.000 1.012 48 L CA -0.905 53.943 54.840 0.013 0.000 0.859 48 L CB 1.392 43.461 42.059 0.017 0.000 1.224 48 L HN -0.100 nan 8.230 nan 0.000 0.429 49 D N 0.620 121.027 120.400 0.012 0.000 2.354 49 D HA -0.025 4.615 4.640 -0.000 0.000 0.209 49 D C 0.331 176.639 176.300 0.014 0.000 1.015 49 D CA 0.863 54.870 54.000 0.011 0.000 0.867 49 D CB 0.459 41.264 40.800 0.009 0.000 0.933 49 D HN 0.457 nan 8.370 nan 0.000 0.520 50 D N 0.640 121.051 120.400 0.019 0.000 2.879 50 D HA 0.133 4.773 4.640 -0.000 0.000 0.351 50 D C -2.359 173.961 176.300 0.034 0.000 1.239 50 D CA -1.351 52.663 54.000 0.023 0.000 0.771 50 D CB 0.751 41.565 40.800 0.023 0.000 1.176 50 D HN -0.085 nan 8.370 nan 0.000 0.496 51 P HA 0.170 nan 4.420 nan 0.000 0.272 51 P C -0.239 177.076 177.300 0.025 0.000 1.223 51 P CA -0.288 62.831 63.100 0.031 0.000 0.784 51 P CB 0.866 32.571 31.700 0.008 0.000 0.923 52 T N 1.254 115.823 114.554 0.026 0.000 2.799 52 T HA 0.230 4.580 4.350 -0.000 0.000 0.296 52 T C 0.226 174.892 174.700 -0.056 0.000 0.947 52 T CA -0.094 62.008 62.100 0.003 0.000 1.141 52 T CB 0.034 68.915 68.868 0.022 0.000 0.891 52 T HN 0.130 nan 8.240 nan 0.000 0.533 53 V N 4.925 124.824 119.914 -0.024 0.000 2.448 53 V HA 0.502 4.622 4.120 -0.000 0.000 0.295 53 V C -0.147 175.937 176.094 -0.017 0.000 1.025 53 V CA -0.725 61.559 62.300 -0.026 0.000 0.859 53 V CB 1.860 33.677 31.823 -0.010 0.000 0.988 53 V HN 0.672 nan 8.190 nan 0.000 0.431 54 V N 5.504 125.405 119.914 -0.022 0.000 2.656 54 V HA 0.563 4.683 4.120 -0.000 0.000 0.307 54 V C -0.126 175.968 176.094 -0.000 0.000 1.051 54 V CA -0.888 61.407 62.300 -0.009 0.000 0.893 54 V CB 2.230 34.045 31.823 -0.014 0.000 0.999 54 V HN 0.817 nan 8.190 nan 0.000 0.426 55 R N 2.297 122.802 120.500 0.009 0.000 2.407 55 R HA 0.797 5.137 4.340 -0.000 0.000 0.303 55 R C -0.697 175.618 176.300 0.025 0.000 0.981 55 R CA -0.511 55.600 56.100 0.019 0.000 0.905 55 R CB 2.040 32.352 30.300 0.020 0.000 1.099 55 R HN 0.689 nan 8.270 nan 0.000 0.459 56 V N 0.289 120.225 119.914 0.037 0.000 3.074 56 V HA 0.391 4.511 4.120 -0.000 0.000 0.314 56 V C 0.860 177.000 176.094 0.077 0.000 1.117 56 V CA -0.961 61.368 62.300 0.047 0.000 1.014 56 V CB 1.695 33.541 31.823 0.039 0.000 1.057 56 V HN 0.724 nan 8.190 nan 0.000 0.438 57 L N 1.169 122.448 121.223 0.093 0.000 2.095 57 L HA 0.387 4.727 4.340 -0.000 0.000 0.204 57 L C 1.299 178.340 176.870 0.285 0.000 1.080 57 L CA 1.735 56.662 54.840 0.145 0.000 0.759 57 L CB -0.273 41.860 42.059 0.124 0.000 0.914 57 L HN 0.965 nan 8.230 nan 0.000 0.439 58 G N -2.883 106.044 108.800 0.212 0.000 2.642 58 G HA2 0.486 4.446 3.960 -0.000 0.000 0.293 58 G HA3 0.486 4.446 3.960 -0.000 0.000 0.293 58 G C 0.406 175.318 174.900 0.020 0.000 1.341 58 G CA 0.100 45.291 45.100 0.151 0.000 0.916 58 G HN 0.013 nan 8.290 nan 0.000 0.474 59 A N 0.207 122.985 122.820 -0.070 0.000 1.940 59 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 59 A C 2.203 179.744 177.584 -0.073 0.000 1.176 59 A CA 1.449 53.443 52.037 -0.071 0.000 0.631 59 A CB -0.498 18.431 19.000 -0.118 0.000 0.814 59 A HN 0.611 nan 8.150 nan 0.000 0.446 60 I N -0.675 119.841 120.570 -0.089 0.000 2.454 60 I HA -0.209 3.961 4.170 -0.000 0.000 0.254 60 I C 2.007 178.106 176.117 -0.029 0.000 1.156 60 I CA 1.265 62.526 61.300 -0.065 0.000 1.433 60 I CB -0.248 37.713 38.000 -0.064 0.000 1.082 60 I HN 0.281 nan 8.210 nan 0.000 0.432 61 E N 0.624 120.819 120.200 -0.009 0.000 2.358 61 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 61 E C 2.022 178.622 176.600 0.001 0.000 1.010 61 E CA 0.499 56.903 56.400 0.006 0.000 0.856 61 E CB -0.095 29.622 29.700 0.027 0.000 0.795 61 E HN 0.455 nan 8.360 nan 0.000 0.504 62 I N 1.116 121.681 120.570 -0.007 0.000 2.127 62 I HA -0.225 3.945 4.170 -0.000 0.000 0.241 62 I C -0.764 175.346 176.117 -0.012 0.000 1.075 62 I CA 1.197 62.491 61.300 -0.009 0.000 1.334 62 I CB -1.301 36.690 38.000 -0.015 0.000 1.040 62 I HN 0.115 nan 8.210 nan 0.000 0.405 63 P HA -0.173 nan 4.420 nan 0.000 0.215 63 P C 2.025 179.321 177.300 -0.007 0.000 1.157 63 P CA 1.203 64.294 63.100 -0.015 0.000 0.868 63 P CB -0.002 31.687 31.700 -0.019 0.000 0.788 64 V N -0.458 119.453 119.914 -0.005 0.000 2.407 64 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 64 V C 2.160 178.256 176.094 0.004 0.000 1.055 64 V CA 1.808 64.109 62.300 0.001 0.000 1.049 64 V CB -0.792 31.032 31.823 0.002 0.000 0.662 64 V HN -0.090 nan 8.190 nan 0.000 0.455 65 V N 0.130 120.045 119.914 0.002 0.000 2.379 65 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 65 V C 2.733 178.826 176.094 -0.002 0.000 1.044 65 V CA 1.703 64.005 62.300 0.003 0.000 1.036 65 V CB -0.998 30.826 31.823 0.002 0.000 0.664 65 V HN 0.607 nan 8.190 nan 0.000 0.453 66 A N -0.593 122.222 122.820 -0.008 0.000 1.940 66 A HA -0.323 3.997 4.320 -0.000 0.000 0.219 66 A C 2.246 179.832 177.584 0.003 0.000 1.176 66 A CA 2.199 54.229 52.037 -0.011 0.000 0.631 66 A CB -0.548 18.444 19.000 -0.014 0.000 0.814 66 A HN 0.607 nan 8.150 nan 0.000 0.446 67 Q N -0.727 119.077 119.800 0.006 0.000 2.061 67 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 67 Q C 2.060 178.074 176.000 0.024 0.000 0.984 67 Q CA 2.059 57.870 55.803 0.013 0.000 0.846 67 Q CB -0.169 28.574 28.738 0.008 0.000 0.902 67 Q HN 0.646 nan 8.270 nan 0.000 0.421 68 E N 0.382 120.596 120.200 0.024 0.000 2.077 68 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 68 E C 1.943 178.581 176.600 0.063 0.000 0.989 68 E CA 1.322 57.743 56.400 0.035 0.000 0.800 68 E CB -0.324 29.394 29.700 0.029 0.000 0.746 68 E HN 0.462 nan 8.360 nan 0.000 0.452 69 L N -0.229 121.029 121.223 0.058 0.000 2.093 69 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 69 L C 2.447 179.431 176.870 0.190 0.000 1.085 69 L CA 0.995 55.897 54.840 0.103 0.000 0.755 69 L CB -0.532 41.493 42.059 -0.056 0.000 0.904 69 L HN 0.190 nan 8.230 nan 0.000 0.435 70 A N 0.084 122.960 122.820 0.094 0.000 2.070 70 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 70 A C 2.335 179.969 177.584 0.083 0.000 1.159 70 A CA 1.241 53.330 52.037 0.087 0.000 0.656 70 A CB -0.471 18.556 19.000 0.044 0.000 0.800 70 A HN 0.348 nan 8.150 nan 0.000 0.453 71 R N -0.939 119.605 120.500 0.073 0.000 2.189 71 R HA -0.036 4.304 4.340 -0.000 0.000 0.223 71 R C 1.433 177.744 176.300 0.019 0.000 1.092 71 R CA 1.346 57.471 56.100 0.041 0.000 0.989 71 R CB -0.200 30.120 30.300 0.032 0.000 0.876 71 R HN 0.672 nan 8.270 nan 0.000 0.457 72 N N -0.675 118.043 118.700 0.030 0.000 2.143 72 N HA 0.026 4.766 4.740 -0.000 0.000 0.222 72 N C -0.912 174.353 175.510 -0.409 0.000 1.264 72 N CA -0.088 52.873 53.050 -0.148 0.000 0.897 72 N CB 0.610 38.994 38.487 -0.172 0.000 1.092 72 N HN 0.115 nan 8.380 nan 0.000 0.516 73 H N -1.193 117.879 119.070 0.004 0.000 2.928 73 H HA 0.272 4.828 4.556 -0.000 0.000 0.371 73 H C -0.389 174.942 175.328 0.004 0.000 1.186 73 H CA -0.650 55.400 56.048 0.004 0.000 1.134 73 H CB 1.484 31.249 29.762 0.004 0.000 1.824 73 H HN -0.093 nan 8.280 nan 0.000 0.554 74 D N 0.192 120.668 120.400 0.127 0.000 2.333 74 D HA 0.290 4.930 4.640 -0.000 0.000 0.208 74 D C 0.056 176.395 176.300 0.064 0.000 0.984 74 D CA 0.709 54.750 54.000 0.069 0.000 0.873 74 D CB 0.650 41.477 40.800 0.046 0.000 0.935 74 D HN 0.509 nan 8.370 nan 0.000 0.521 75 A N -0.050 122.818 122.820 0.079 0.000 2.589 75 A HA 0.558 4.878 4.320 -0.000 0.000 0.296 75 A C -1.424 176.171 177.584 0.019 0.000 1.062 75 A CA -0.575 51.486 52.037 0.041 0.000 0.686 75 A CB 1.588 20.604 19.000 0.027 0.000 1.282 75 A HN -0.117 nan 8.150 nan 0.000 0.404 76 V N 1.166 121.077 119.914 -0.005 0.000 2.638 76 V HA 0.575 4.694 4.120 -0.000 0.000 0.306 76 V C -0.577 175.499 176.094 -0.029 0.000 1.052 76 V CA -0.659 61.617 62.300 -0.039 0.000 0.885 76 V CB 1.791 33.591 31.823 -0.039 0.000 0.999 76 V HN 0.760 nan 8.190 nan 0.000 0.424 77 V N 3.704 123.596 119.914 -0.038 0.000 2.370 77 V HA 0.714 4.834 4.120 -0.000 0.000 0.283 77 V C 0.491 176.570 176.094 -0.025 0.000 1.023 77 V CA -0.458 61.828 62.300 -0.024 0.000 0.857 77 V CB 1.600 33.412 31.823 -0.019 0.000 0.985 77 V HN 1.009 nan 8.190 nan 0.000 0.443 78 A N 7.081 129.890 122.820 -0.018 0.000 2.276 78 A HA 0.828 5.148 4.320 -0.000 0.000 0.300 78 A C -0.630 176.950 177.584 -0.007 0.000 1.235 78 A CA -0.325 51.703 52.037 -0.015 0.000 0.867 78 A CB 0.266 19.256 19.000 -0.018 0.000 1.137 78 A HN 0.803 nan 8.150 nan 0.000 0.527 79 L N 2.359 123.583 121.223 0.001 0.000 2.362 79 L HA 0.885 5.225 4.340 -0.000 0.000 0.271 79 L C 0.525 177.411 176.870 0.028 0.000 1.002 79 L CA -0.445 54.403 54.840 0.013 0.000 0.818 79 L CB 2.427 44.495 42.059 0.016 0.000 1.298 79 L HN 0.962 nan 8.230 nan 0.000 0.420 80 G N 1.122 109.945 108.800 0.039 0.000 2.322 80 G HA2 0.492 4.452 3.960 -0.000 0.000 0.295 80 G HA3 0.492 4.452 3.960 -0.000 0.000 0.295 80 G C -2.149 172.797 174.900 0.076 0.000 1.369 80 G CA -0.481 44.660 45.100 0.067 0.000 0.821 80 G HN 0.300 nan 8.290 nan 0.000 0.536 81 V N 0.131 120.122 119.914 0.130 0.000 2.532 81 V HA 0.554 4.674 4.120 -0.000 0.000 0.294 81 V C -0.504 175.698 176.094 0.180 0.000 1.036 81 V CA -0.649 61.728 62.300 0.128 0.000 0.876 81 V CB 1.476 33.383 31.823 0.141 0.000 1.012 81 V HN 0.813 nan 8.190 nan 0.000 0.432 82 V N 6.292 126.265 119.914 0.098 0.000 2.378 82 V HA 0.566 4.686 4.120 -0.000 0.000 0.288 82 V C -0.256 176.008 176.094 0.283 0.000 1.016 82 V CA -0.376 62.001 62.300 0.128 0.000 0.840 82 V CB 1.735 33.509 31.823 -0.082 0.000 0.994 82 V HN 0.713 nan 8.190 nan 0.000 0.431 83 I N 4.447 125.181 120.570 0.275 0.000 2.406 83 I HA 0.498 4.668 4.170 -0.000 0.000 0.290 83 I C 0.477 176.695 176.117 0.168 0.000 0.999 83 I CA -0.612 60.780 61.300 0.153 0.000 1.124 83 I CB 1.619 39.600 38.000 -0.031 0.000 1.289 83 I HN 0.568 nan 8.210 nan 0.000 0.441 84 R N 3.927 124.296 120.500 -0.220 0.000 2.623 84 R HA 0.341 4.681 4.340 -0.000 0.000 0.271 84 R C 0.210 176.450 176.300 -0.099 0.000 1.043 84 R CA 0.380 56.227 56.100 -0.421 0.000 1.083 84 R CB 0.728 30.455 30.300 -0.954 0.000 0.974 84 R HN 0.907 nan 8.270 nan 0.000 0.436 85 G N 1.058 109.861 108.800 0.005 0.000 3.356 85 G HA2 0.035 3.995 3.960 -0.000 0.000 0.178 85 G HA3 0.035 3.995 3.960 -0.000 0.000 0.178 85 G C -0.123 174.792 174.900 0.025 0.000 1.175 85 G CA -0.235 44.891 45.100 0.043 0.000 0.840 85 G HN 0.545 nan 8.290 nan 0.000 0.658 86 Q N -0.050 119.782 119.800 0.054 0.000 2.402 86 Q HA 0.135 4.475 4.340 -0.000 0.000 0.206 86 Q C 1.250 177.285 176.000 0.057 0.000 0.919 86 Q CA 0.727 56.555 55.803 0.042 0.000 0.923 86 Q CB 0.305 29.068 28.738 0.042 0.000 1.048 86 Q HN 0.587 nan 8.270 nan 0.000 0.515 87 T N -2.399 112.210 114.554 0.092 0.000 2.949 87 T HA 0.437 4.787 4.350 -0.000 0.000 0.287 87 T C -2.119 172.675 174.700 0.157 0.000 1.034 87 T CA -1.956 60.216 62.100 0.120 0.000 1.018 87 T CB 1.894 70.843 68.868 0.135 0.000 1.135 87 T HN -0.258 nan 8.240 nan 0.000 0.532 88 P HA 0.029 nan 4.420 nan 0.000 0.236 88 P C 0.970 178.420 177.300 0.250 0.000 1.172 88 P CA 0.675 63.889 63.100 0.190 0.000 0.759 88 P CB -0.224 31.639 31.700 0.272 0.000 0.843 89 H N -1.128 118.067 119.070 0.207 0.000 2.390 89 H HA -0.187 4.369 4.556 -0.000 0.000 0.298 89 H C 1.696 177.099 175.328 0.125 0.000 1.106 89 H CA 1.494 57.664 56.048 0.204 0.000 1.297 89 H CB -0.804 29.031 29.762 0.123 0.000 1.375 89 H HN 0.084 nan 8.280 nan 0.000 0.509 90 F N 1.330 121.282 119.950 0.003 0.000 2.063 90 F HA -0.320 4.207 4.527 -0.000 0.000 0.298 90 F C 1.985 177.670 175.800 -0.192 0.000 1.109 90 F CA 2.174 60.118 58.000 -0.093 0.000 1.212 90 F CB -0.342 38.628 39.000 -0.051 0.000 0.973 90 F HN 0.200 nan 8.300 nan 0.000 0.480 91 D N -0.581 119.739 120.400 -0.134 0.000 2.133 91 D HA -0.233 4.407 4.640 -0.000 0.000 0.195 91 D C 2.052 178.000 176.300 -0.587 0.000 0.997 91 D CA 1.920 55.667 54.000 -0.422 0.000 0.840 91 D CB -0.656 39.785 40.800 -0.597 0.000 0.947 91 D HN 0.424 nan 8.370 nan 0.000 0.452 92 Y N 0.313 120.472 120.300 -0.234 0.000 2.365 92 Y HA -0.012 4.538 4.550 0.000 0.000 0.293 92 Y C 2.488 178.190 175.900 -0.330 0.000 1.119 92 Y CA 0.007 57.955 58.100 -0.253 0.000 1.203 92 Y CB -0.590 37.734 38.460 -0.226 0.000 1.026 92 Y HN -0.185 nan 8.280 nan 0.000 0.549 93 V N -1.264 118.442 119.914 -0.347 0.000 2.295 93 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 93 V C 2.293 178.189 176.094 -0.330 0.000 1.049 93 V CA 1.871 63.959 62.300 -0.353 0.000 1.024 93 V CB -0.981 30.597 31.823 -0.408 0.000 0.648 93 V HN 0.505 nan 8.190 nan 0.000 0.447 94 C N -0.061 118.961 119.300 -0.462 0.000 2.446 94 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 94 C C 2.533 177.373 174.990 -0.250 0.000 1.275 94 C CA 0.686 59.456 59.018 -0.412 0.000 1.727 94 C CB -1.096 26.279 27.740 -0.610 0.000 2.010 94 C HN 0.596 nan 8.230 nan 0.000 0.486 95 D N 1.214 121.481 120.400 -0.221 0.000 2.116 95 D HA -0.121 4.519 4.640 -0.000 0.000 0.193 95 D C 2.315 178.563 176.300 -0.088 0.000 0.998 95 D CA 1.923 55.850 54.000 -0.122 0.000 0.836 95 D CB -0.628 40.132 40.800 -0.067 0.000 0.951 95 D HN 0.489 nan 8.370 nan 0.000 0.449 96 A N 0.562 123.328 122.820 -0.091 0.000 1.883 96 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 96 A C 2.580 180.118 177.584 -0.077 0.000 1.186 96 A CA 1.711 53.705 52.037 -0.072 0.000 0.624 96 A CB -0.880 18.073 19.000 -0.078 0.000 0.822 96 A HN 0.157 nan 8.150 nan 0.000 0.444 97 V N -0.275 119.577 119.914 -0.104 0.000 2.295 97 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 97 V C 2.748 178.799 176.094 -0.072 0.000 1.049 97 V CA 2.536 64.782 62.300 -0.090 0.000 1.024 97 V CB -1.440 30.316 31.823 -0.111 0.000 0.648 97 V HN 0.617 nan 8.190 nan 0.000 0.447 98 T N -0.453 114.052 114.554 -0.082 0.000 2.652 98 T HA -0.290 4.060 4.350 -0.000 0.000 0.267 98 T C 1.960 176.633 174.700 -0.045 0.000 1.039 98 T CA 1.948 64.010 62.100 -0.062 0.000 1.153 98 T CB -0.314 68.513 68.868 -0.069 0.000 0.863 98 T HN 0.549 nan 8.240 nan 0.000 0.428 99 Q N 0.128 119.902 119.800 -0.043 0.000 2.084 99 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 99 Q C 2.731 178.715 176.000 -0.026 0.000 0.978 99 Q CA 1.432 57.217 55.803 -0.030 0.000 0.844 99 Q CB -0.475 28.247 28.738 -0.026 0.000 0.898 99 Q HN 0.608 nan 8.270 nan 0.000 0.426 100 G N 0.796 109.577 108.800 -0.031 0.000 2.414 100 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 100 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 100 G C 1.394 176.281 174.900 -0.022 0.000 1.188 100 G CA 0.439 45.524 45.100 -0.025 0.000 0.783 100 G HN 0.162 nan 8.290 nan 0.000 0.537 101 L N 0.566 121.773 121.223 -0.026 0.000 2.083 101 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 101 L C 3.177 180.037 176.870 -0.016 0.000 1.083 101 L CA 1.541 56.368 54.840 -0.021 0.000 0.752 101 L CB -0.858 41.185 42.059 -0.025 0.000 0.899 101 L HN 0.204 nan 8.230 nan 0.000 0.433 102 T N -0.953 113.590 114.554 -0.018 0.000 2.708 102 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 102 T C 2.077 176.771 174.700 -0.010 0.000 1.037 102 T CA 1.023 63.114 62.100 -0.014 0.000 1.146 102 T CB -0.205 68.653 68.868 -0.016 0.000 0.865 102 T HN 0.224 nan 8.240 nan 0.000 0.435 103 R N 0.801 121.295 120.500 -0.011 0.000 2.073 103 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 103 R C 2.379 178.676 176.300 -0.005 0.000 1.134 103 R CA 1.236 57.332 56.100 -0.007 0.000 0.952 103 R CB -0.796 29.499 30.300 -0.008 0.000 0.850 103 R HN 0.279 nan 8.270 nan 0.000 0.433 104 V N 1.292 121.203 119.914 -0.005 0.000 2.332 104 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 104 V C 2.574 178.669 176.094 0.002 0.000 1.055 104 V CA 2.202 64.501 62.300 -0.001 0.000 1.038 104 V CB -0.652 31.169 31.823 -0.003 0.000 0.651 104 V HN 0.578 nan 8.190 nan 0.000 0.450 105 S N 0.081 115.781 115.700 -0.000 0.000 2.368 105 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 105 S C 1.938 176.540 174.600 0.003 0.000 1.030 105 S CA 1.743 59.944 58.200 0.002 0.000 0.999 105 S CB -0.603 62.597 63.200 -0.000 0.000 0.844 105 S HN 0.526 nan 8.310 nan 0.000 0.459 106 L N 1.053 122.277 121.223 0.001 0.000 2.131 106 L HA 0.025 4.365 4.340 -0.000 0.000 0.206 106 L C 2.416 179.288 176.870 0.003 0.000 1.087 106 L CA 1.085 55.926 54.840 0.002 0.000 0.767 106 L CB -0.672 41.387 42.059 -0.000 0.000 0.917 106 L HN 0.196 nan 8.230 nan 0.000 0.441 107 D N 0.181 120.582 120.400 0.002 0.000 2.104 107 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 107 D C 2.302 178.605 176.300 0.006 0.000 0.994 107 D CA 1.934 55.936 54.000 0.004 0.000 0.830 107 D CB -0.051 40.751 40.800 0.003 0.000 0.959 107 D HN 0.314 nan 8.370 nan 0.000 0.452 108 S N -1.187 114.518 115.700 0.008 0.000 2.548 108 S HA 0.087 4.557 4.470 -0.000 0.000 0.215 108 S C 0.708 175.316 174.600 0.013 0.000 0.976 108 S CA 0.222 58.430 58.200 0.012 0.000 0.908 108 S CB 0.213 63.424 63.200 0.017 0.000 0.781 108 S HN -0.004 nan 8.310 nan 0.000 0.519 109 S N 0.999 116.705 115.700 0.010 0.000 3.631 109 S HA -0.120 4.350 4.470 -0.000 0.000 0.366 109 S C -0.150 174.459 174.600 0.015 0.000 0.993 109 S CA 0.973 59.180 58.200 0.011 0.000 1.167 109 S CB -2.166 61.040 63.200 0.010 0.000 0.909 109 S HN 0.785 nan 8.310 nan 0.000 0.478 110 T N 2.123 116.686 114.554 0.016 0.000 2.881 110 T HA 0.503 4.852 4.350 -0.000 0.000 0.290 110 T C -2.908 171.801 174.700 0.015 0.000 1.000 110 T CA -1.441 60.671 62.100 0.020 0.000 0.978 110 T CB 2.016 70.902 68.868 0.029 0.000 0.997 110 T HN -0.188 nan 8.240 nan 0.000 0.443 111 P HA 0.224 nan 4.420 nan 0.000 0.267 111 P C -0.753 176.551 177.300 0.007 0.000 1.209 111 P CA -0.324 62.782 63.100 0.010 0.000 0.763 111 P CB 0.208 31.914 31.700 0.010 0.000 0.816 112 I N 2.719 123.289 120.570 0.001 0.000 2.405 112 I HA 0.357 4.527 4.170 -0.000 0.000 0.280 112 I C 0.522 176.635 176.117 -0.008 0.000 1.027 112 I CA -1.301 59.996 61.300 -0.005 0.000 1.161 112 I CB 0.599 38.595 38.000 -0.007 0.000 1.300 112 I HN 0.266 nan 8.210 nan 0.000 0.463 113 A N 5.683 128.498 122.820 -0.008 0.000 2.401 113 A HA 0.283 4.603 4.320 -0.000 0.000 0.259 113 A C 0.401 177.979 177.584 -0.011 0.000 1.103 113 A CA -0.313 51.719 52.037 -0.008 0.000 0.789 113 A CB 0.183 19.180 19.000 -0.006 0.000 1.035 113 A HN 0.680 nan 8.150 nan 0.000 0.491 114 N N 2.332 121.025 118.700 -0.011 0.000 2.558 114 N HA 0.263 5.002 4.740 -0.000 0.000 0.233 114 N C 0.422 175.926 175.510 -0.010 0.000 1.038 114 N CA 0.308 53.349 53.050 -0.015 0.000 0.934 114 N CB 0.886 39.361 38.487 -0.020 0.000 1.175 114 N HN 0.659 nan 8.380 nan 0.000 0.512 115 G N 2.173 110.969 108.800 -0.008 0.000 3.820 115 G HA2 0.180 4.140 3.960 -0.000 0.000 0.293 115 G HA3 0.180 4.140 3.960 -0.000 0.000 0.293 115 G C -0.141 174.760 174.900 0.001 0.000 1.152 115 G CA -0.200 44.899 45.100 -0.002 0.000 0.921 115 G HN 0.355 nan 8.290 nan 0.000 0.544 116 V N 2.304 122.214 119.914 -0.007 0.000 2.353 116 V HA 0.247 4.367 4.120 -0.000 0.000 0.264 116 V C 0.569 176.661 176.094 -0.003 0.000 1.049 116 V CA -0.638 61.658 62.300 -0.007 0.000 0.896 116 V CB 0.935 32.741 31.823 -0.028 0.000 1.025 116 V HN 0.243 nan 8.190 nan 0.000 0.475 117 L N 5.237 126.468 121.223 0.013 0.000 2.490 117 L HA 0.305 4.645 4.340 -0.000 0.000 0.274 117 L C 0.685 177.578 176.870 0.039 0.000 1.201 117 L CA 0.306 55.160 54.840 0.022 0.000 0.869 117 L CB 0.692 42.764 42.059 0.021 0.000 1.123 117 L HN 0.799 nan 8.230 nan 0.000 0.484 118 T N -1.080 113.515 114.554 0.069 0.000 3.009 118 T HA 0.501 4.851 4.350 -0.000 0.000 0.346 118 T C -0.238 174.601 174.700 0.233 0.000 1.092 118 T CA -0.745 61.459 62.100 0.173 0.000 1.080 118 T CB 1.097 70.016 68.868 0.084 0.000 1.037 118 T HN 0.684 nan 8.240 nan 0.000 0.487 119 T N 0.304 114.980 114.554 0.203 0.000 2.916 119 T HA 0.509 4.859 4.350 -0.000 0.000 0.292 119 T C 0.611 175.239 174.700 -0.120 0.000 1.064 119 T CA -0.965 61.156 62.100 0.036 0.000 1.011 119 T CB 1.666 70.533 68.868 -0.003 0.000 1.152 119 T HN 0.202 nan 8.240 nan 0.000 0.510 120 N N 0.801 119.403 118.700 -0.163 0.000 2.354 120 N HA 0.082 4.822 4.740 -0.000 0.000 0.179 120 N C 0.932 176.352 175.510 -0.150 0.000 1.021 120 N CA 1.130 54.042 53.050 -0.231 0.000 0.887 120 N CB -0.023 38.357 38.487 -0.178 0.000 0.974 120 N HN 0.954 nan 8.380 nan 0.000 0.437 121 T N -3.258 111.240 114.554 -0.093 0.000 2.901 121 T HA 0.320 4.670 4.350 -0.000 0.000 0.293 121 T C 0.783 175.449 174.700 -0.057 0.000 1.084 121 T CA -0.802 61.260 62.100 -0.063 0.000 1.008 121 T CB 2.767 71.607 68.868 -0.046 0.000 1.170 121 T HN -0.098 nan 8.240 nan 0.000 0.509 122 E N 0.340 120.513 120.200 -0.045 0.000 2.106 122 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 122 E C 1.625 178.204 176.600 -0.034 0.000 0.984 122 E CA 1.366 57.736 56.400 -0.049 0.000 0.806 122 E CB -0.022 29.668 29.700 -0.018 0.000 0.750 122 E HN 0.810 nan 8.360 nan 0.000 0.458 123 E N 0.387 120.573 120.200 -0.023 0.000 2.049 123 E HA -0.273 4.077 4.350 -0.000 0.000 0.198 123 E C 2.236 178.825 176.600 -0.019 0.000 1.007 123 E CA 1.637 58.027 56.400 -0.017 0.000 0.809 123 E CB -0.096 29.595 29.700 -0.015 0.000 0.749 123 E HN 0.323 nan 8.360 nan 0.000 0.450 124 Q N -0.125 119.660 119.800 -0.025 0.000 2.124 124 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 124 Q C 2.195 178.184 176.000 -0.019 0.000 0.977 124 Q CA 1.279 57.069 55.803 -0.022 0.000 0.850 124 Q CB -0.126 28.596 28.738 -0.026 0.000 0.901 124 Q HN 0.278 nan 8.270 nan 0.000 0.429 125 A N 0.707 123.510 122.820 -0.029 0.000 1.898 125 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 125 A C 2.037 179.612 177.584 -0.015 0.000 1.181 125 A CA 0.991 53.012 52.037 -0.028 0.000 0.620 125 A CB -0.618 18.344 19.000 -0.064 0.000 0.819 125 A HN 0.286 nan 8.150 nan 0.000 0.442 126 L N -0.634 120.580 121.223 -0.015 0.000 2.083 126 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 126 L C 2.088 178.957 176.870 -0.001 0.000 1.083 126 L CA 1.591 56.428 54.840 -0.004 0.000 0.752 126 L CB -0.515 41.543 42.059 -0.002 0.000 0.899 126 L HN 0.314 nan 8.230 nan 0.000 0.433 127 D N -0.052 120.345 120.400 -0.004 0.000 2.371 127 D HA -0.095 4.545 4.640 -0.000 0.000 0.221 127 D C 1.726 178.025 176.300 -0.001 0.000 0.986 127 D CA 0.760 54.759 54.000 -0.003 0.000 0.899 127 D CB 0.236 41.033 40.800 -0.005 0.000 0.902 127 D HN 0.156 nan 8.370 nan 0.000 0.530 128 R N -1.114 119.386 120.500 -0.000 0.000 2.535 128 R HA 0.406 4.746 4.340 -0.000 0.000 0.323 128 R C 0.985 177.288 176.300 0.005 0.000 0.979 128 R CA 0.219 56.320 56.100 0.002 0.000 1.120 128 R CB 1.011 31.313 30.300 0.002 0.000 1.306 128 R HN -0.038 nan 8.270 nan 0.000 0.540 129 A N 0.400 123.224 122.820 0.006 0.000 2.348 129 A HA 0.321 4.641 4.320 -0.000 0.000 0.224 129 A C 1.234 178.823 177.584 0.010 0.000 1.227 129 A CA 0.415 52.458 52.037 0.010 0.000 0.885 129 A CB 0.177 19.185 19.000 0.013 0.000 0.933 129 A HN 0.298 nan 8.150 nan 0.000 0.506 130 G N -0.031 108.773 108.800 0.007 0.000 2.273 130 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.280 130 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.280 130 G C 0.030 174.935 174.900 0.007 0.000 1.047 130 G CA 0.256 45.360 45.100 0.007 0.000 0.869 130 G HN 0.269 nan 8.290 nan 0.000 0.502 131 L N -0.620 120.608 121.223 0.007 0.000 2.468 131 L HA 0.248 4.588 4.340 -0.000 0.000 0.253 131 L C 0.072 176.945 176.870 0.006 0.000 1.237 131 L CA -1.330 53.514 54.840 0.007 0.000 0.823 131 L CB -0.367 41.697 42.059 0.008 0.000 1.124 131 L HN -0.062 nan 8.230 nan 0.000 0.504 132 P HA -0.143 nan 4.420 nan 0.000 0.216 132 P C 1.074 178.376 177.300 0.003 0.000 1.154 132 P CA 1.700 64.803 63.100 0.004 0.000 0.865 132 P CB 0.115 31.817 31.700 0.004 0.000 0.789 133 T N -5.618 108.938 114.554 0.003 0.000 3.145 133 T HA 0.229 4.579 4.350 -0.000 0.000 0.255 133 T C 0.640 175.341 174.700 0.002 0.000 1.039 133 T CA -0.361 61.741 62.100 0.002 0.000 0.928 133 T CB -0.613 68.256 68.868 0.002 0.000 1.029 133 T HN -0.154 nan 8.240 nan 0.000 0.554 134 S N 1.177 116.879 115.700 0.002 0.000 2.572 134 S HA 0.539 5.009 4.470 -0.000 0.000 0.279 134 S C 1.649 176.250 174.600 0.001 0.000 1.341 134 S CA -0.161 58.040 58.200 0.002 0.000 1.043 134 S CB 0.941 64.143 63.200 0.003 0.000 0.887 134 S HN 0.596 nan 8.310 nan 0.000 0.516 135 A N 1.993 124.813 122.820 0.000 0.000 1.968 135 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 135 A C 0.782 178.366 177.584 0.001 0.000 1.169 135 A CA 0.915 52.952 52.037 -0.000 0.000 0.638 135 A CB -0.253 18.746 19.000 -0.001 0.000 0.812 135 A HN 0.899 nan 8.150 nan 0.000 0.446 136 E N -2.074 118.127 120.200 0.001 0.000 2.454 136 E HA 0.491 4.841 4.350 -0.000 0.000 0.279 136 E C -2.029 174.573 176.600 0.003 0.000 1.029 136 E CA -0.908 55.493 56.400 0.002 0.000 0.831 136 E CB 0.921 30.622 29.700 0.002 0.000 1.405 136 E HN -0.087 nan 8.360 nan 0.000 0.463 137 D N 0.307 120.709 120.400 0.004 0.000 2.389 137 D HA 0.208 4.848 4.640 -0.000 0.000 0.256 137 D C -0.202 176.101 176.300 0.005 0.000 1.239 137 D CA -0.447 53.556 54.000 0.005 0.000 0.925 137 D CB 1.261 42.064 40.800 0.005 0.000 1.145 137 D HN 0.483 nan 8.370 nan 0.000 0.542 138 K N 1.226 121.629 120.400 0.006 0.000 2.366 138 K HA 0.037 4.357 4.320 -0.000 0.000 0.198 138 K C 1.762 178.365 176.600 0.005 0.000 1.044 138 K CA 0.592 56.882 56.287 0.005 0.000 0.973 138 K CB 0.408 32.911 32.500 0.005 0.000 0.767 138 K HN 0.398 nan 8.250 nan 0.000 0.475 139 G N 1.619 110.423 108.800 0.007 0.000 2.404 139 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.215 139 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.215 139 G C 1.649 176.551 174.900 0.004 0.000 1.174 139 G CA 0.875 45.979 45.100 0.007 0.000 0.780 139 G HN 0.316 nan 8.290 nan 0.000 0.537 140 A N 0.540 123.362 122.820 0.005 0.000 1.877 140 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 140 A C 2.340 179.925 177.584 0.003 0.000 1.186 140 A CA 1.999 54.038 52.037 0.004 0.000 0.620 140 A CB -0.517 18.485 19.000 0.004 0.000 0.822 140 A HN 0.445 nan 8.150 nan 0.000 0.443 141 Q N -0.632 119.169 119.800 0.002 0.000 2.061 141 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 141 Q C 2.407 178.407 176.000 0.001 0.000 0.984 141 Q CA 1.572 57.376 55.803 0.002 0.000 0.846 141 Q CB -0.429 28.310 28.738 0.002 0.000 0.902 141 Q HN 0.685 nan 8.270 nan 0.000 0.421 142 A N 0.346 123.166 122.820 0.000 0.000 1.972 142 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 142 A C 2.177 179.760 177.584 -0.001 0.000 1.169 142 A CA 1.816 53.852 52.037 -0.001 0.000 0.635 142 A CB -0.676 18.323 19.000 -0.002 0.000 0.810 142 A HN 0.333 nan 8.150 nan 0.000 0.446 143 T N -0.541 114.013 114.554 -0.000 0.000 2.812 143 T HA -0.061 4.289 4.350 -0.000 0.000 0.264 143 T C 1.876 176.577 174.700 0.002 0.000 1.042 143 T CA 1.311 63.411 62.100 -0.000 0.000 1.140 143 T CB -0.355 68.513 68.868 0.000 0.000 0.870 143 T HN 0.156 nan 8.240 nan 0.000 0.445 144 V N 2.005 121.920 119.914 0.002 0.000 2.332 144 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 144 V C 2.927 179.022 176.094 0.003 0.000 1.055 144 V CA 1.796 64.097 62.300 0.002 0.000 1.038 144 V CB -1.267 30.557 31.823 0.002 0.000 0.651 144 V HN 0.533 nan 8.190 nan 0.000 0.450 145 A N 0.017 122.838 122.820 0.002 0.000 1.877 145 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 145 A C 2.454 180.040 177.584 0.003 0.000 1.186 145 A CA 2.246 54.285 52.037 0.002 0.000 0.620 145 A CB -0.893 18.107 19.000 0.000 0.000 0.822 145 A HN 0.584 nan 8.150 nan 0.000 0.443 146 A N -0.291 122.530 122.820 0.002 0.000 1.883 146 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 146 A C 2.208 179.797 177.584 0.008 0.000 1.186 146 A CA 1.619 53.659 52.037 0.004 0.000 0.624 146 A CB -0.630 18.371 19.000 0.002 0.000 0.822 146 A HN 0.481 nan 8.150 nan 0.000 0.444 147 L N -1.034 120.193 121.223 0.007 0.000 2.044 147 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 147 L C 3.115 179.990 176.870 0.007 0.000 1.075 147 L CA 0.993 55.839 54.840 0.009 0.000 0.747 147 L CB -0.649 41.414 42.059 0.007 0.000 0.903 147 L HN 0.432 nan 8.230 nan 0.000 0.435 148 A N -0.158 122.665 122.820 0.006 0.000 1.933 148 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 148 A C 2.346 179.934 177.584 0.007 0.000 1.175 148 A CA 2.361 54.401 52.037 0.005 0.000 0.628 148 A CB -0.865 18.137 19.000 0.004 0.000 0.814 148 A HN 0.409 nan 8.150 nan 0.000 0.444 149 T N 0.104 114.663 114.554 0.008 0.000 2.857 149 T HA 0.098 4.448 4.350 -0.000 0.000 0.266 149 T C 2.221 176.929 174.700 0.013 0.000 1.048 149 T CA 1.238 63.343 62.100 0.010 0.000 1.139 149 T CB -0.379 68.494 68.868 0.008 0.000 0.874 149 T HN 0.580 nan 8.240 nan 0.000 0.455 150 A N 1.502 124.330 122.820 0.014 0.000 1.877 150 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 150 A C 2.286 179.879 177.584 0.014 0.000 1.186 150 A CA 1.220 53.267 52.037 0.017 0.000 0.620 150 A CB -0.890 18.122 19.000 0.020 0.000 0.822 150 A HN 0.459 nan 8.150 nan 0.000 0.443 151 L N -0.907 120.322 121.223 0.009 0.000 2.046 151 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 151 L C 2.822 179.697 176.870 0.007 0.000 1.077 151 L CA 1.757 56.599 54.840 0.003 0.000 0.747 151 L CB -0.942 41.117 42.059 -0.001 0.000 0.896 151 L HN 0.338 nan 8.230 nan 0.000 0.432 152 T N 0.313 114.874 114.554 0.012 0.000 2.684 152 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 152 T C 1.951 176.667 174.700 0.027 0.000 1.036 152 T CA 1.384 63.495 62.100 0.018 0.000 1.148 152 T CB -0.277 68.600 68.868 0.015 0.000 0.863 152 T HN 0.188 nan 8.240 nan 0.000 0.436 153 L N 0.397 121.636 121.223 0.025 0.000 2.083 153 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 153 L C 2.840 179.738 176.870 0.047 0.000 1.083 153 L CA 1.168 56.027 54.840 0.032 0.000 0.752 153 L CB -0.466 41.608 42.059 0.025 0.000 0.899 153 L HN 0.168 nan 8.230 nan 0.000 0.433 154 R N 0.386 120.910 120.500 0.040 0.000 2.081 154 R HA -0.246 4.094 4.340 -0.000 0.000 0.235 154 R C 2.207 178.566 176.300 0.097 0.000 1.131 154 R CA 1.905 58.034 56.100 0.049 0.000 0.960 154 R CB -0.021 30.284 30.300 0.007 0.000 0.856 154 R HN 0.228 nan 8.270 nan 0.000 0.436 155 E N 0.480 120.726 120.200 0.077 0.000 2.107 155 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 155 E C 1.914 178.659 176.600 0.242 0.000 0.982 155 E CA 1.074 57.563 56.400 0.149 0.000 0.809 155 E CB -0.128 29.610 29.700 0.063 0.000 0.756 155 E HN 0.421 nan 8.360 nan 0.000 0.459 156 L N -0.145 121.150 121.223 0.119 0.000 2.156 156 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 156 L C 1.608 178.503 176.870 0.041 0.000 1.095 156 L CA 0.524 55.404 54.840 0.067 0.000 0.770 156 L CB -0.154 41.928 42.059 0.038 0.000 0.914 156 L HN -0.020 nan 8.230 nan 0.000 0.439 157 R N -0.147 120.396 120.500 0.072 0.000 2.571 157 R HA 0.469 4.809 4.340 -0.000 0.000 0.259 157 R C 0.210 176.511 176.300 0.002 0.000 1.226 157 R CA -0.310 55.813 56.100 0.038 0.000 1.157 157 R CB 0.274 30.605 30.300 0.053 0.000 1.220 157 R HN 0.036 nan 8.270 nan 0.000 0.605 158 A N 1.862 124.672 122.820 -0.016 0.000 2.491 158 A HA 0.173 4.493 4.320 -0.000 0.000 0.261 158 A C -0.396 177.188 177.584 0.001 0.000 1.101 158 A CA 0.276 52.270 52.037 -0.072 0.000 0.772 158 A CB -0.371 18.610 19.000 -0.030 0.000 1.043 158 A HN 0.845 nan 8.150 nan 0.000 0.501 159 H N -0.186 118.884 119.070 -0.000 0.000 3.014 159 H HA 0.774 5.331 4.556 0.001 0.000 0.337 159 H C -0.800 174.528 175.328 -0.000 0.000 1.320 159 H CA -0.177 55.871 56.048 -0.000 0.000 1.128 159 H CB 1.079 30.841 29.762 -0.000 0.000 1.862 159 H HN 0.953 nan 8.280 nan 0.000 0.536 160 S N 0.000 115.804 115.700 0.174 0.000 2.498 160 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 160 S CA 0.000 58.259 58.200 0.098 0.000 1.107 160 S CB 0.000 63.225 63.200 0.041 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517