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 2c92_1_E 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 0.001 0.000 1.274 15 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 15 A CB 0.000 19.001 19.000 0.002 0.000 0.831 16 S N -0.394 115.306 115.700 -0.001 0.000 2.442 16 S HA 0.039 4.509 4.470 0.000 0.000 0.236 16 S C 1.653 176.253 174.600 0.001 0.000 1.007 16 S CA 1.623 59.823 58.200 0.001 0.000 0.965 16 S CB -0.452 62.747 63.200 -0.001 0.000 0.773 16 S HN 1.214 nan 8.310 nan 0.000 0.504 17 G N 0.843 109.641 108.800 -0.003 0.000 2.939 17 G HA2 0.273 4.233 3.960 0.000 0.000 0.210 17 G HA3 0.273 4.233 3.960 0.000 0.000 0.210 17 G C 0.336 175.237 174.900 0.001 0.000 1.160 17 G CA 0.282 45.380 45.100 -0.004 0.000 0.770 17 G HN 0.556 nan 8.290 nan 0.000 0.543 18 V N 0.696 120.614 119.914 0.007 0.000 2.614 18 V HA 0.485 4.605 4.120 0.000 0.000 0.291 18 V C -0.218 175.897 176.094 0.034 0.000 1.049 18 V CA -0.979 61.331 62.300 0.017 0.000 1.038 18 V CB 0.576 32.410 31.823 0.017 0.000 0.980 18 V HN 0.293 nan 8.190 nan 0.000 0.481 19 R N 5.784 126.312 120.500 0.046 0.000 2.205 19 R HA 0.548 4.888 4.340 0.000 0.000 0.342 19 R C -0.784 175.625 176.300 0.183 0.000 1.058 19 R CA -0.455 55.698 56.100 0.088 0.000 0.904 19 R CB 1.085 31.390 30.300 0.008 0.000 1.089 19 R HN 0.715 nan 8.270 nan 0.000 0.471 20 L N 2.327 123.657 121.223 0.178 0.000 2.329 20 L HA 0.698 5.038 4.340 0.000 0.000 0.279 20 L C -0.822 176.051 176.870 0.004 0.000 1.014 20 L CA -0.358 54.540 54.840 0.096 0.000 0.814 20 L CB 1.761 43.843 42.059 0.039 0.000 1.257 20 L HN 0.706 nan 8.230 nan 0.000 0.424 21 A N 5.802 128.499 122.820 -0.206 0.000 2.355 21 A HA 0.854 5.174 4.320 0.000 0.000 0.324 21 A C -0.997 176.480 177.584 -0.179 0.000 1.117 21 A CA -0.519 51.281 52.037 -0.396 0.000 0.785 21 A CB 0.885 19.405 19.000 -0.801 0.000 1.254 21 A HN 0.666 nan 8.150 nan 0.000 0.453 22 I N 1.686 122.176 120.570 -0.133 0.000 2.466 22 I HA 0.446 4.616 4.170 0.000 0.000 0.289 22 I C -0.762 175.317 176.117 -0.063 0.000 1.026 22 I CA -0.884 60.372 61.300 -0.073 0.000 1.078 22 I CB 2.006 39.981 38.000 -0.041 0.000 1.249 22 I HN 0.396 nan 8.210 nan 0.000 0.429 23 V N 6.309 126.195 119.914 -0.046 0.000 2.448 23 V HA 0.889 5.009 4.120 0.000 0.000 0.295 23 V C -0.509 175.580 176.094 -0.008 0.000 1.025 23 V CA -0.084 62.199 62.300 -0.028 0.000 0.859 23 V CB 1.461 33.265 31.823 -0.030 0.000 0.988 23 V HN 0.818 nan 8.190 nan 0.000 0.431 24 A N 4.714 127.537 122.820 0.005 0.000 2.356 24 A HA 0.779 5.099 4.320 0.000 0.000 0.310 24 A C -0.248 177.360 177.584 0.040 0.000 1.075 24 A CA -0.295 51.755 52.037 0.022 0.000 0.746 24 A CB 1.851 20.864 19.000 0.022 0.000 1.221 24 A HN 1.207 nan 8.150 nan 0.000 0.443 25 S N 1.201 116.936 115.700 0.058 0.000 2.537 25 S HA 0.407 4.877 4.470 0.000 0.000 0.275 25 S C 0.983 175.655 174.600 0.121 0.000 1.272 25 S CA 0.204 58.458 58.200 0.090 0.000 1.050 25 S CB 0.557 63.815 63.200 0.097 0.000 0.961 25 S HN 1.463 nan 8.310 nan 0.000 0.496 26 S N 5.281 121.060 115.700 0.131 0.000 2.575 26 S HA 0.089 4.559 4.470 0.000 0.000 0.237 26 S C 1.235 175.910 174.600 0.124 0.000 0.975 26 S CA -0.687 57.578 58.200 0.108 0.000 0.960 26 S CB -0.347 62.886 63.200 0.056 0.000 0.822 26 S HN 0.880 nan 8.310 nan 0.000 0.472 27 W N 3.326 124.613 121.300 -0.023 0.000 2.301 27 W HA -0.165 4.495 4.660 0.001 0.000 0.325 27 W C -0.056 176.337 176.519 -0.211 0.000 1.250 27 W CA 1.317 58.593 57.345 -0.115 0.000 1.261 27 W CB -0.344 29.043 29.460 -0.123 0.000 1.157 27 W HN 0.422 nan 8.180 nan 0.000 0.473 28 H N -0.412 118.791 119.070 0.222 0.000 2.746 28 H HA 0.168 4.724 4.556 -0.000 0.000 0.269 28 H C 1.378 176.739 175.328 0.054 0.000 1.248 28 H CA 0.445 56.550 56.048 0.094 0.000 1.258 28 H CB 0.525 30.386 29.762 0.165 0.000 1.441 28 H HN 0.116 nan 8.280 nan 0.000 0.508 29 G N 2.887 111.729 108.800 0.071 0.000 2.446 29 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 29 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 29 G C 1.687 176.622 174.900 0.057 0.000 1.168 29 G CA 0.530 45.656 45.100 0.045 0.000 0.771 29 G HN 0.431 nan 8.290 nan 0.000 0.551 30 K N 0.112 120.546 120.400 0.057 0.000 2.057 30 K HA -0.019 4.301 4.320 0.000 0.000 0.207 30 K C 2.493 179.124 176.600 0.052 0.000 1.049 30 K CA 1.205 57.519 56.287 0.045 0.000 0.931 30 K CB -0.272 32.250 32.500 0.037 0.000 0.714 30 K HN 0.384 nan 8.250 nan 0.000 0.440 31 I N 0.818 121.432 120.570 0.074 0.000 2.252 31 I HA -0.300 3.870 4.170 0.000 0.000 0.245 31 I C 2.781 178.938 176.117 0.067 0.000 1.102 31 I CA 0.737 62.075 61.300 0.063 0.000 1.385 31 I CB -0.380 37.656 38.000 0.059 0.000 1.064 31 I HN 0.425 nan 8.210 nan 0.000 0.414 32 C N 1.431 120.785 119.300 0.090 0.000 2.413 32 C HA -0.219 4.241 4.460 0.000 0.000 0.276 32 C C 2.520 177.539 174.990 0.049 0.000 1.236 32 C CA 1.625 60.688 59.018 0.076 0.000 1.735 32 C CB -1.005 26.789 27.740 0.089 0.000 2.031 32 C HN 0.488 nan 8.230 nan 0.000 0.474 33 D N 0.621 121.046 120.400 0.042 0.000 2.149 33 D HA -0.067 4.573 4.640 0.000 0.000 0.198 33 D C 2.404 178.719 176.300 0.024 0.000 0.990 33 D CA 1.783 55.800 54.000 0.028 0.000 0.839 33 D CB -0.540 40.274 40.800 0.023 0.000 0.948 33 D HN 0.655 nan 8.370 nan 0.000 0.460 34 A N 0.476 123.311 122.820 0.026 0.000 1.898 34 A HA -0.082 4.238 4.320 0.000 0.000 0.216 34 A C 2.374 179.970 177.584 0.019 0.000 1.181 34 A CA 0.769 52.818 52.037 0.020 0.000 0.620 34 A CB -0.717 18.295 19.000 0.020 0.000 0.819 34 A HN 0.195 nan 8.150 nan 0.000 0.442 35 L N -1.028 120.209 121.223 0.024 0.000 2.046 35 L HA -0.175 4.165 4.340 0.000 0.000 0.208 35 L C 2.554 179.434 176.870 0.016 0.000 1.077 35 L CA 1.200 56.052 54.840 0.020 0.000 0.747 35 L CB -0.543 41.532 42.059 0.026 0.000 0.896 35 L HN 0.461 nan 8.230 nan 0.000 0.432 36 L N 0.251 121.484 121.223 0.018 0.000 2.093 36 L HA -0.220 4.120 4.340 0.000 0.000 0.208 36 L C 1.994 178.870 176.870 0.010 0.000 1.085 36 L CA 1.953 56.800 54.840 0.013 0.000 0.755 36 L CB -0.604 41.464 42.059 0.014 0.000 0.904 36 L HN 0.216 nan 8.230 nan 0.000 0.435 37 D N -0.959 119.448 120.400 0.011 0.000 2.104 37 D HA -0.151 4.489 4.640 0.000 0.000 0.194 37 D C 2.181 178.486 176.300 0.008 0.000 0.994 37 D CA 1.490 55.495 54.000 0.009 0.000 0.830 37 D CB -0.417 40.388 40.800 0.010 0.000 0.959 37 D HN 0.406 nan 8.370 nan 0.000 0.452 38 G N 0.100 108.905 108.800 0.008 0.000 2.446 38 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 38 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 38 G C 1.723 176.626 174.900 0.005 0.000 1.168 38 G CA 1.314 46.418 45.100 0.007 0.000 0.771 38 G HN 0.442 nan 8.290 nan 0.000 0.551 39 A N 0.896 123.719 122.820 0.005 0.000 1.865 39 A HA -0.061 4.259 4.320 0.000 0.000 0.217 39 A C 2.448 180.033 177.584 0.003 0.000 1.191 39 A CA 1.798 53.837 52.037 0.003 0.000 0.623 39 A CB -0.483 18.518 19.000 0.001 0.000 0.826 39 A HN 0.358 nan 8.150 nan 0.000 0.444 40 R N -0.391 120.111 120.500 0.003 0.000 2.091 40 R HA -0.144 4.196 4.340 0.000 0.000 0.238 40 R C 2.268 178.571 176.300 0.005 0.000 1.136 40 R CA 1.770 57.873 56.100 0.004 0.000 0.959 40 R CB -0.300 30.003 30.300 0.005 0.000 0.856 40 R HN 0.527 nan 8.270 nan 0.000 0.437 41 K N 0.095 120.498 120.400 0.005 0.000 2.057 41 K HA -0.088 4.232 4.320 0.000 0.000 0.206 41 K C 2.105 178.708 176.600 0.004 0.000 1.050 41 K CA 1.230 57.520 56.287 0.005 0.000 0.935 41 K CB -0.096 32.407 32.500 0.005 0.000 0.715 41 K HN -0.026 nan 8.250 nan 0.000 0.439 42 V N 1.437 121.353 119.914 0.004 0.000 2.261 42 V HA -0.298 3.822 4.120 0.000 0.000 0.246 42 V C 2.343 178.440 176.094 0.004 0.000 1.047 42 V CA 2.111 64.414 62.300 0.004 0.000 1.015 42 V CB -0.760 31.065 31.823 0.003 0.000 0.642 42 V HN 0.393 nan 8.190 nan 0.000 0.446 43 A N 0.070 122.893 122.820 0.005 0.000 1.873 43 A HA -0.259 4.061 4.320 0.000 0.000 0.218 43 A C 2.432 180.020 177.584 0.007 0.000 1.193 43 A CA 2.721 54.762 52.037 0.007 0.000 0.629 43 A CB -1.022 17.983 19.000 0.007 0.000 0.826 43 A HN 0.634 nan 8.150 nan 0.000 0.447 44 A N -0.785 122.039 122.820 0.006 0.000 1.902 44 A HA 0.114 4.434 4.320 0.000 0.000 0.217 44 A C 2.443 180.030 177.584 0.005 0.000 1.181 44 A CA 1.990 54.030 52.037 0.006 0.000 0.623 44 A CB -1.431 17.572 19.000 0.006 0.000 0.818 44 A HN 0.861 nan 8.150 nan 0.000 0.443 45 G N -1.309 107.493 108.800 0.004 0.000 2.432 45 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 45 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 45 G C 1.319 176.221 174.900 0.003 0.000 1.135 45 G CA 1.313 46.415 45.100 0.003 0.000 0.767 45 G HN 0.535 nan 8.290 nan 0.000 0.550 46 C N 0.150 119.452 119.300 0.004 0.000 2.626 46 C HA 0.508 4.968 4.460 0.000 0.000 0.266 46 C C 2.115 177.107 174.990 0.003 0.000 1.317 46 C CA 0.182 59.202 59.018 0.003 0.000 1.716 46 C CB -0.802 26.940 27.740 0.004 0.000 1.819 46 C HN 0.799 nan 8.230 nan 0.000 0.578 47 G N 0.277 109.079 108.800 0.004 0.000 2.168 47 G HA2 -0.170 3.790 3.960 0.000 0.000 0.197 47 G HA3 -0.170 3.790 3.960 0.000 0.000 0.197 47 G C -0.137 174.767 174.900 0.007 0.000 0.997 47 G CA -0.444 44.658 45.100 0.004 0.000 0.658 47 G HN 0.469 nan 8.290 nan 0.000 0.513 48 L N 1.361 122.589 121.223 0.009 0.000 2.297 48 L HA 0.437 4.777 4.340 0.000 0.000 0.277 48 L C 0.223 177.100 176.870 0.013 0.000 1.040 48 L CA -0.847 54.001 54.840 0.013 0.000 0.867 48 L CB 1.152 43.221 42.059 0.017 0.000 1.244 48 L HN -0.063 nan 8.230 nan 0.000 0.433 49 D N 0.724 121.131 120.400 0.012 0.000 2.348 49 D HA -0.004 4.636 4.640 0.000 0.000 0.211 49 D C -0.006 176.302 176.300 0.014 0.000 0.998 49 D CA 0.867 54.874 54.000 0.011 0.000 0.873 49 D CB 0.697 41.502 40.800 0.009 0.000 0.925 49 D HN 0.461 nan 8.370 nan 0.000 0.524 50 D N 0.901 121.312 120.400 0.019 0.000 2.879 50 D HA 0.146 4.786 4.640 0.000 0.000 0.351 50 D C -2.219 174.102 176.300 0.035 0.000 1.239 50 D CA -1.022 52.992 54.000 0.023 0.000 0.771 50 D CB 1.163 41.977 40.800 0.023 0.000 1.176 50 D HN 0.063 nan 8.370 nan 0.000 0.496 51 P HA 0.083 nan 4.420 nan 0.000 0.269 51 P C -0.086 177.230 177.300 0.027 0.000 1.215 51 P CA -0.154 62.966 63.100 0.033 0.000 0.780 51 P CB 0.743 32.448 31.700 0.009 0.000 0.898 52 T N 1.399 115.971 114.554 0.030 0.000 2.799 52 T HA 0.230 4.580 4.350 0.000 0.000 0.296 52 T C 0.253 174.915 174.700 -0.062 0.000 0.947 52 T CA -0.098 62.002 62.100 0.000 0.000 1.141 52 T CB 0.043 68.912 68.868 0.000 0.000 0.891 52 T HN 0.134 nan 8.240 nan 0.000 0.533 53 V N 4.809 124.707 119.914 -0.027 0.000 2.487 53 V HA 0.537 4.658 4.120 0.000 0.000 0.298 53 V C -0.211 175.871 176.094 -0.020 0.000 1.028 53 V CA -0.720 61.562 62.300 -0.029 0.000 0.860 53 V CB 1.943 33.759 31.823 -0.012 0.000 0.991 53 V HN 0.675 nan 8.190 nan 0.000 0.427 54 V N 4.820 124.720 119.914 -0.024 0.000 2.638 54 V HA 0.588 4.708 4.120 0.000 0.000 0.306 54 V C -0.296 175.796 176.094 -0.002 0.000 1.052 54 V CA -0.918 61.375 62.300 -0.011 0.000 0.885 54 V CB 2.268 34.081 31.823 -0.017 0.000 0.999 54 V HN 0.792 nan 8.190 nan 0.000 0.424 55 R N 2.383 122.888 120.500 0.008 0.000 2.368 55 R HA 0.765 5.105 4.340 0.000 0.000 0.302 55 R C -0.615 175.699 176.300 0.024 0.000 1.002 55 R CA -0.273 55.838 56.100 0.018 0.000 0.929 55 R CB 1.665 31.977 30.300 0.020 0.000 1.073 55 R HN 0.729 nan 8.270 nan 0.000 0.464 56 V N 1.504 121.438 119.914 0.034 0.000 3.046 56 V HA 0.446 4.566 4.120 0.000 0.000 0.316 56 V C 0.762 176.899 176.094 0.071 0.000 1.104 56 V CA -0.841 61.484 62.300 0.043 0.000 1.006 56 V CB 1.952 33.794 31.823 0.033 0.000 1.058 56 V HN 0.709 nan 8.190 nan 0.000 0.440 57 L N 1.069 122.343 121.223 0.086 0.000 2.131 57 L HA 0.419 4.759 4.340 0.000 0.000 0.206 57 L C 1.272 178.285 176.870 0.238 0.000 1.087 57 L CA 1.556 56.482 54.840 0.142 0.000 0.767 57 L CB -0.225 41.914 42.059 0.134 0.000 0.917 57 L HN 0.965 nan 8.230 nan 0.000 0.441 58 G N -2.703 106.188 108.800 0.152 0.000 2.680 58 G HA2 0.488 4.448 3.960 0.000 0.000 0.290 58 G HA3 0.488 4.448 3.960 0.000 0.000 0.290 58 G C 0.393 175.292 174.900 -0.002 0.000 1.355 58 G CA 0.116 45.265 45.100 0.081 0.000 0.903 58 G HN -0.022 nan 8.290 nan 0.000 0.474 59 A N 0.215 122.994 122.820 -0.069 0.000 1.978 59 A HA -0.006 4.314 4.320 0.000 0.000 0.220 59 A C 2.243 179.784 177.584 -0.072 0.000 1.170 59 A CA 1.300 53.297 52.037 -0.066 0.000 0.636 59 A CB -0.402 18.536 19.000 -0.103 0.000 0.810 59 A HN 0.536 nan 8.150 nan 0.000 0.448 60 I N -0.029 120.485 120.570 -0.095 0.000 2.335 60 I HA -0.209 3.961 4.170 0.000 0.000 0.251 60 I C 1.944 178.038 176.117 -0.039 0.000 1.129 60 I CA 1.613 62.869 61.300 -0.073 0.000 1.402 60 I CB -1.372 36.584 38.000 -0.074 0.000 1.069 60 I HN 0.333 nan 8.210 nan 0.000 0.424 61 E N 0.494 120.680 120.200 -0.022 0.000 2.427 61 E HA -0.009 4.341 4.350 0.000 0.000 0.196 61 E C 2.176 178.772 176.600 -0.006 0.000 1.028 61 E CA 0.253 56.650 56.400 -0.005 0.000 0.864 61 E CB -0.180 29.529 29.700 0.014 0.000 0.813 61 E HN 0.460 nan 8.360 nan 0.000 0.514 62 I N 1.015 121.577 120.570 -0.013 0.000 2.142 62 I HA -0.203 3.967 4.170 0.000 0.000 0.240 62 I C -0.771 175.337 176.117 -0.015 0.000 1.078 62 I CA 1.133 62.425 61.300 -0.012 0.000 1.343 62 I CB -1.142 36.848 38.000 -0.017 0.000 1.046 62 I HN 0.107 nan 8.210 nan 0.000 0.405 63 P HA -0.148 nan 4.420 nan 0.000 0.217 63 P C 1.990 179.284 177.300 -0.010 0.000 1.150 63 P CA 1.067 64.157 63.100 -0.017 0.000 0.832 63 P CB 0.042 31.730 31.700 -0.021 0.000 0.787 64 V N -0.462 119.448 119.914 -0.008 0.000 2.490 64 V HA -0.171 3.949 4.120 0.000 0.000 0.250 64 V C 2.083 178.177 176.094 0.001 0.000 1.061 64 V CA 1.766 64.064 62.300 -0.002 0.000 1.064 64 V CB -0.746 31.077 31.823 -0.001 0.000 0.670 64 V HN -0.089 nan 8.190 nan 0.000 0.461 65 V N 0.228 120.142 119.914 -0.001 0.000 2.407 65 V HA -0.086 4.034 4.120 0.000 0.000 0.245 65 V C 2.765 178.856 176.094 -0.005 0.000 1.041 65 V CA 1.676 63.975 62.300 -0.000 0.000 1.040 65 V CB -0.992 30.830 31.823 -0.002 0.000 0.671 65 V HN 0.605 nan 8.190 nan 0.000 0.455 66 A N -0.485 122.329 122.820 -0.010 0.000 1.940 66 A HA -0.329 3.991 4.320 0.000 0.000 0.219 66 A C 2.252 179.836 177.584 0.001 0.000 1.176 66 A CA 2.233 54.262 52.037 -0.013 0.000 0.631 66 A CB -0.561 18.430 19.000 -0.016 0.000 0.814 66 A HN 0.614 nan 8.150 nan 0.000 0.446 67 Q N -0.699 119.104 119.800 0.004 0.000 2.061 67 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 67 Q C 2.043 178.057 176.000 0.023 0.000 0.984 67 Q CA 2.062 57.872 55.803 0.012 0.000 0.846 67 Q CB -0.171 28.572 28.738 0.007 0.000 0.902 67 Q HN 0.641 nan 8.270 nan 0.000 0.421 68 E N 0.456 120.670 120.200 0.022 0.000 2.051 68 E HA -0.154 4.196 4.350 0.000 0.000 0.192 68 E C 1.973 178.610 176.600 0.062 0.000 0.991 68 E CA 1.301 57.721 56.400 0.034 0.000 0.799 68 E CB -0.363 29.354 29.700 0.028 0.000 0.748 68 E HN 0.477 nan 8.360 nan 0.000 0.449 69 L N -0.112 121.145 121.223 0.055 0.000 2.083 69 L HA -0.111 4.229 4.340 0.000 0.000 0.209 69 L C 2.431 179.421 176.870 0.200 0.000 1.083 69 L CA 1.063 55.965 54.840 0.102 0.000 0.752 69 L CB -0.539 41.481 42.059 -0.064 0.000 0.899 69 L HN 0.195 nan 8.230 nan 0.000 0.433 70 A N 0.043 122.922 122.820 0.098 0.000 2.125 70 A HA -0.161 4.159 4.320 0.000 0.000 0.219 70 A C 2.291 179.927 177.584 0.087 0.000 1.156 70 A CA 1.069 53.161 52.037 0.093 0.000 0.671 70 A CB -0.455 18.573 19.000 0.047 0.000 0.794 70 A HN 0.365 nan 8.150 nan 0.000 0.459 71 R N -0.869 119.677 120.500 0.077 0.000 2.237 71 R HA -0.000 4.340 4.340 0.000 0.000 0.219 71 R C 1.239 177.548 176.300 0.014 0.000 1.080 71 R CA 1.255 57.379 56.100 0.041 0.000 0.995 71 R CB -0.204 30.115 30.300 0.031 0.000 0.875 71 R HN 0.659 nan 8.270 nan 0.000 0.462 72 N N -0.572 118.139 118.700 0.019 0.000 2.143 72 N HA 0.034 4.774 4.740 0.000 0.000 0.229 72 N C -0.996 174.237 175.510 -0.461 0.000 1.294 72 N CA -0.091 52.856 53.050 -0.173 0.000 0.883 72 N CB 0.617 38.987 38.487 -0.195 0.000 1.148 72 N HN 0.110 nan 8.380 nan 0.000 0.511 73 H N -1.146 117.926 119.070 0.003 0.000 2.928 73 H HA 0.274 4.830 4.556 0.000 0.000 0.371 73 H C -0.374 174.956 175.328 0.003 0.000 1.186 73 H CA -0.645 55.405 56.048 0.003 0.000 1.134 73 H CB 1.522 31.285 29.762 0.003 0.000 1.824 73 H HN -0.085 nan 8.280 nan 0.000 0.554 74 D N 0.291 120.762 120.400 0.119 0.000 2.333 74 D HA 0.280 4.921 4.640 0.000 0.000 0.208 74 D C 0.028 176.366 176.300 0.064 0.000 0.984 74 D CA 0.729 54.768 54.000 0.066 0.000 0.873 74 D CB 0.612 41.438 40.800 0.043 0.000 0.935 74 D HN 0.518 nan 8.370 nan 0.000 0.521 75 A N -0.074 122.795 122.820 0.082 0.000 2.594 75 A HA 0.542 4.862 4.320 0.000 0.000 0.296 75 A C -1.397 176.201 177.584 0.023 0.000 1.061 75 A CA -0.588 51.475 52.037 0.043 0.000 0.689 75 A CB 1.504 20.521 19.000 0.028 0.000 1.280 75 A HN -0.119 nan 8.150 nan 0.000 0.406 76 V N 1.361 121.274 119.914 -0.002 0.000 2.588 76 V HA 0.573 4.693 4.120 0.000 0.000 0.304 76 V C -0.418 175.659 176.094 -0.029 0.000 1.042 76 V CA -0.683 61.594 62.300 -0.039 0.000 0.877 76 V CB 1.754 33.552 31.823 -0.042 0.000 0.996 76 V HN 0.751 nan 8.190 nan 0.000 0.425 77 V N 3.646 123.538 119.914 -0.037 0.000 2.370 77 V HA 0.717 4.837 4.120 0.000 0.000 0.279 77 V C 0.497 176.576 176.094 -0.024 0.000 1.029 77 V CA -0.423 61.862 62.300 -0.023 0.000 0.870 77 V CB 1.572 33.383 31.823 -0.019 0.000 0.984 77 V HN 1.007 nan 8.190 nan 0.000 0.451 78 A N 6.975 129.784 122.820 -0.017 0.000 2.260 78 A HA 0.828 5.148 4.320 0.000 0.000 0.308 78 A C -0.679 176.901 177.584 -0.006 0.000 1.254 78 A CA -0.382 51.647 52.037 -0.015 0.000 0.874 78 A CB 0.295 19.285 19.000 -0.017 0.000 1.153 78 A HN 0.803 nan 8.150 nan 0.000 0.527 79 L N 2.520 123.744 121.223 0.002 0.000 2.362 79 L HA 0.869 5.209 4.340 0.000 0.000 0.271 79 L C 0.574 177.462 176.870 0.029 0.000 1.002 79 L CA -0.375 54.474 54.840 0.014 0.000 0.818 79 L CB 2.353 44.422 42.059 0.017 0.000 1.298 79 L HN 0.953 nan 8.230 nan 0.000 0.420 80 G N 1.417 110.241 108.800 0.041 0.000 2.342 80 G HA2 0.532 4.492 3.960 0.000 0.000 0.297 80 G HA3 0.532 4.492 3.960 0.000 0.000 0.297 80 G C -2.096 172.854 174.900 0.084 0.000 1.313 80 G CA -0.462 44.681 45.100 0.072 0.000 0.830 80 G HN 0.310 nan 8.290 nan 0.000 0.506 81 V N -0.119 119.879 119.914 0.140 0.000 2.655 81 V HA 0.583 4.703 4.120 0.000 0.000 0.301 81 V C -0.543 175.680 176.094 0.216 0.000 1.082 81 V CA -0.682 61.707 62.300 0.149 0.000 0.899 81 V CB 1.470 33.389 31.823 0.159 0.000 1.014 81 V HN 0.822 nan 8.190 nan 0.000 0.429 82 V N 5.983 125.978 119.914 0.135 0.000 2.448 82 V HA 0.595 4.715 4.120 0.000 0.000 0.295 82 V C -0.324 175.966 176.094 0.327 0.000 1.025 82 V CA -0.424 61.978 62.300 0.170 0.000 0.859 82 V CB 1.835 33.622 31.823 -0.060 0.000 0.988 82 V HN 0.733 nan 8.190 nan 0.000 0.431 83 I N 4.058 124.835 120.570 0.346 0.000 2.406 83 I HA 0.501 4.671 4.170 0.000 0.000 0.290 83 I C 0.437 176.681 176.117 0.212 0.000 0.999 83 I CA -0.648 60.777 61.300 0.209 0.000 1.124 83 I CB 1.667 39.665 38.000 -0.003 0.000 1.289 83 I HN 0.568 nan 8.210 nan 0.000 0.441 84 R N 3.575 123.942 120.500 -0.221 0.000 2.585 84 R HA 0.236 4.576 4.340 0.000 0.000 0.275 84 R C 0.342 176.606 176.300 -0.060 0.000 1.018 84 R CA 0.486 56.350 56.100 -0.394 0.000 1.072 84 R CB 0.575 30.374 30.300 -0.835 0.000 0.953 84 R HN 0.913 nan 8.270 nan 0.000 0.419 85 G N 1.090 109.916 108.800 0.044 0.000 3.099 85 G HA2 0.034 3.995 3.960 0.000 0.000 0.151 85 G HA3 0.034 3.995 3.960 0.000 0.000 0.151 85 G C -0.117 174.806 174.900 0.038 0.000 1.265 85 G CA -0.244 44.900 45.100 0.073 0.000 0.981 85 G HN 0.560 nan 8.290 nan 0.000 0.601 86 Q N -0.236 119.600 119.800 0.060 0.000 2.384 86 Q HA 0.141 4.481 4.340 0.000 0.000 0.207 86 Q C 1.229 177.263 176.000 0.057 0.000 0.904 86 Q CA 0.570 56.399 55.803 0.043 0.000 0.933 86 Q CB 0.417 29.180 28.738 0.041 0.000 1.077 86 Q HN 0.611 nan 8.270 nan 0.000 0.522 87 T N -2.835 111.773 114.554 0.091 0.000 2.938 87 T HA 0.461 4.811 4.350 0.000 0.000 0.285 87 T C -2.146 172.649 174.700 0.158 0.000 1.028 87 T CA -1.885 60.285 62.100 0.117 0.000 1.005 87 T CB 1.765 70.710 68.868 0.128 0.000 1.157 87 T HN -0.270 nan 8.240 nan 0.000 0.550 88 P HA 0.083 nan 4.420 nan 0.000 0.239 88 P C 0.915 178.375 177.300 0.267 0.000 1.184 88 P CA 0.535 63.756 63.100 0.201 0.000 0.760 88 P CB -0.227 31.639 31.700 0.277 0.000 0.884 89 H N -0.950 118.246 119.070 0.210 0.000 2.352 89 H HA -0.184 4.371 4.556 -0.002 0.000 0.299 89 H C 1.665 177.082 175.328 0.148 0.000 1.097 89 H CA 1.527 57.705 56.048 0.215 0.000 1.311 89 H CB -0.870 28.971 29.762 0.132 0.000 1.377 89 H HN 0.080 nan 8.280 nan 0.000 0.504 90 F N 1.271 121.229 119.950 0.012 0.000 2.085 90 F HA -0.324 4.204 4.527 0.001 0.000 0.299 90 F C 1.894 177.583 175.800 -0.185 0.000 1.096 90 F CA 2.170 60.122 58.000 -0.079 0.000 1.227 90 F CB -0.290 38.688 39.000 -0.037 0.000 0.983 90 F HN 0.199 nan 8.300 nan 0.000 0.482 91 D N -0.635 119.685 120.400 -0.134 0.000 2.117 91 D HA -0.209 4.432 4.640 0.000 0.000 0.197 91 D C 2.087 178.022 176.300 -0.608 0.000 0.987 91 D CA 1.836 55.584 54.000 -0.421 0.000 0.829 91 D CB -0.700 39.766 40.800 -0.556 0.000 0.961 91 D HN 0.404 nan 8.370 nan 0.000 0.460 92 Y N 0.477 120.644 120.300 -0.223 0.000 2.263 92 Y HA -0.065 4.485 4.550 0.001 0.000 0.292 92 Y C 2.517 178.222 175.900 -0.325 0.000 1.130 92 Y CA 0.166 58.113 58.100 -0.255 0.000 1.179 92 Y CB -0.754 37.560 38.460 -0.244 0.000 0.998 92 Y HN -0.166 nan 8.280 nan 0.000 0.532 93 V N -1.465 118.245 119.914 -0.340 0.000 2.295 93 V HA -0.329 3.791 4.120 0.000 0.000 0.246 93 V C 2.311 178.213 176.094 -0.319 0.000 1.049 93 V CA 1.790 63.889 62.300 -0.336 0.000 1.024 93 V CB -0.974 30.628 31.823 -0.368 0.000 0.648 93 V HN 0.515 nan 8.190 nan 0.000 0.447 94 C N -0.108 118.923 119.300 -0.449 0.000 2.440 94 C HA -0.114 4.346 4.460 0.000 0.000 0.278 94 C C 2.521 177.359 174.990 -0.254 0.000 1.295 94 C CA 0.615 59.388 59.018 -0.409 0.000 1.738 94 C CB -1.035 26.340 27.740 -0.608 0.000 1.987 94 C HN 0.594 nan 8.230 nan 0.000 0.492 95 D N 1.193 121.456 120.400 -0.229 0.000 2.104 95 D HA -0.096 4.544 4.640 0.000 0.000 0.194 95 D C 2.314 178.558 176.300 -0.092 0.000 0.994 95 D CA 1.794 55.715 54.000 -0.131 0.000 0.830 95 D CB -0.549 40.203 40.800 -0.081 0.000 0.959 95 D HN 0.484 nan 8.370 nan 0.000 0.452 96 A N 0.570 123.333 122.820 -0.094 0.000 1.902 96 A HA -0.146 4.174 4.320 0.000 0.000 0.217 96 A C 2.549 180.086 177.584 -0.077 0.000 1.181 96 A CA 1.397 53.391 52.037 -0.072 0.000 0.623 96 A CB -0.767 18.187 19.000 -0.077 0.000 0.818 96 A HN 0.155 nan 8.150 nan 0.000 0.443 97 V N -0.346 119.506 119.914 -0.103 0.000 2.343 97 V HA -0.219 3.901 4.120 0.000 0.000 0.247 97 V C 2.731 178.782 176.094 -0.072 0.000 1.051 97 V CA 2.442 64.689 62.300 -0.088 0.000 1.036 97 V CB -1.307 30.453 31.823 -0.106 0.000 0.654 97 V HN 0.603 nan 8.190 nan 0.000 0.451 98 T N -0.492 114.013 114.554 -0.081 0.000 2.708 98 T HA -0.261 4.089 4.350 0.000 0.000 0.266 98 T C 1.964 176.637 174.700 -0.045 0.000 1.037 98 T CA 1.783 63.846 62.100 -0.062 0.000 1.146 98 T CB -0.263 68.563 68.868 -0.069 0.000 0.865 98 T HN 0.534 nan 8.240 nan 0.000 0.435 99 Q N 0.114 119.887 119.800 -0.044 0.000 2.084 99 Q HA -0.032 4.308 4.340 0.000 0.000 0.202 99 Q C 2.731 178.715 176.000 -0.027 0.000 0.978 99 Q CA 1.398 57.183 55.803 -0.031 0.000 0.844 99 Q CB -0.433 28.289 28.738 -0.027 0.000 0.898 99 Q HN 0.596 nan 8.270 nan 0.000 0.426 100 G N 0.677 109.458 108.800 -0.032 0.000 2.404 100 G HA2 -0.190 3.770 3.960 0.000 0.000 0.215 100 G HA3 -0.190 3.770 3.960 0.000 0.000 0.215 100 G C 1.388 176.275 174.900 -0.022 0.000 1.174 100 G CA 0.399 45.483 45.100 -0.026 0.000 0.780 100 G HN 0.158 nan 8.290 nan 0.000 0.537 101 L N 0.492 121.699 121.223 -0.026 0.000 2.093 101 L HA -0.057 4.283 4.340 0.000 0.000 0.208 101 L C 3.159 180.019 176.870 -0.017 0.000 1.085 101 L CA 1.392 56.219 54.840 -0.021 0.000 0.755 101 L CB -0.793 41.251 42.059 -0.025 0.000 0.904 101 L HN 0.170 nan 8.230 nan 0.000 0.435 102 T N -0.652 113.891 114.554 -0.019 0.000 2.708 102 T HA -0.241 4.109 4.350 0.000 0.000 0.266 102 T C 1.988 176.682 174.700 -0.010 0.000 1.037 102 T CA 1.523 63.615 62.100 -0.014 0.000 1.146 102 T CB -0.213 68.645 68.868 -0.016 0.000 0.865 102 T HN 0.271 nan 8.240 nan 0.000 0.435 103 R N 0.664 121.158 120.500 -0.011 0.000 2.083 103 R HA -0.096 4.244 4.340 0.000 0.000 0.237 103 R C 2.325 178.622 176.300 -0.005 0.000 1.137 103 R CA 1.410 57.505 56.100 -0.008 0.000 0.951 103 R CB -0.652 29.643 30.300 -0.009 0.000 0.851 103 R HN 0.220 nan 8.270 nan 0.000 0.434 104 V N 1.213 121.123 119.914 -0.006 0.000 2.332 104 V HA -0.278 3.842 4.120 0.000 0.000 0.248 104 V C 2.502 178.597 176.094 0.001 0.000 1.055 104 V CA 2.097 64.396 62.300 -0.002 0.000 1.038 104 V CB -0.529 31.293 31.823 -0.003 0.000 0.651 104 V HN 0.658 nan 8.190 nan 0.000 0.450 105 S N 0.136 115.835 115.700 -0.001 0.000 2.368 105 S HA -0.153 4.317 4.470 0.000 0.000 0.225 105 S C 1.950 176.553 174.600 0.004 0.000 1.030 105 S CA 1.646 59.847 58.200 0.002 0.000 0.999 105 S CB -0.589 62.611 63.200 -0.001 0.000 0.844 105 S HN 0.525 nan 8.310 nan 0.000 0.459 106 L N 1.084 122.308 121.223 0.001 0.000 2.131 106 L HA 0.005 4.345 4.340 0.000 0.000 0.206 106 L C 2.422 179.294 176.870 0.003 0.000 1.087 106 L CA 1.196 56.037 54.840 0.002 0.000 0.767 106 L CB -0.704 41.354 42.059 -0.000 0.000 0.917 106 L HN 0.207 nan 8.230 nan 0.000 0.441 107 D N 0.131 120.532 120.400 0.003 0.000 2.123 107 D HA -0.170 4.470 4.640 0.000 0.000 0.196 107 D C 2.249 178.553 176.300 0.006 0.000 0.992 107 D CA 1.884 55.886 54.000 0.004 0.000 0.833 107 D CB -0.025 40.777 40.800 0.003 0.000 0.954 107 D HN 0.313 nan 8.370 nan 0.000 0.455 108 S N -1.209 114.496 115.700 0.009 0.000 2.556 108 S HA 0.101 4.571 4.470 0.000 0.000 0.216 108 S C 0.684 175.292 174.600 0.014 0.000 0.970 108 S CA 0.154 58.362 58.200 0.013 0.000 0.912 108 S CB 0.207 63.418 63.200 0.018 0.000 0.790 108 S HN -0.010 nan 8.310 nan 0.000 0.504 109 S N 1.023 116.729 115.700 0.011 0.000 3.549 109 S HA -0.129 4.341 4.470 0.000 0.000 0.366 109 S C -0.065 174.544 174.600 0.015 0.000 1.012 109 S CA 1.051 59.258 58.200 0.011 0.000 1.141 109 S CB -2.257 60.950 63.200 0.011 0.000 0.910 109 S HN 0.783 nan 8.310 nan 0.000 0.471 110 T N 2.280 116.844 114.554 0.016 0.000 2.848 110 T HA 0.517 4.867 4.350 0.000 0.000 0.285 110 T C -2.845 171.864 174.700 0.016 0.000 0.995 110 T CA -1.526 60.586 62.100 0.021 0.000 0.970 110 T CB 1.963 70.849 68.868 0.030 0.000 0.976 110 T HN -0.179 nan 8.240 nan 0.000 0.441 111 P HA 0.238 nan 4.420 nan 0.000 0.267 111 P C -0.749 176.555 177.300 0.007 0.000 1.205 111 P CA -0.332 62.774 63.100 0.010 0.000 0.765 111 P CB 0.266 31.972 31.700 0.010 0.000 0.828 112 I N 2.554 123.125 120.570 0.001 0.000 2.464 112 I HA 0.338 4.508 4.170 0.000 0.000 0.277 112 I C 0.489 176.602 176.117 -0.007 0.000 1.040 112 I CA -1.218 60.079 61.300 -0.005 0.000 1.153 112 I CB 0.569 38.565 38.000 -0.007 0.000 1.274 112 I HN 0.272 nan 8.210 nan 0.000 0.469 113 A N 5.084 127.900 122.820 -0.007 0.000 2.401 113 A HA 0.258 4.578 4.320 0.000 0.000 0.259 113 A C 0.335 177.913 177.584 -0.009 0.000 1.103 113 A CA -0.295 51.738 52.037 -0.007 0.000 0.789 113 A CB 0.021 19.018 19.000 -0.005 0.000 1.035 113 A HN 0.776 nan 8.150 nan 0.000 0.491 114 N N 1.715 120.410 118.700 -0.009 0.000 2.469 114 N HA 0.418 5.158 4.740 0.000 0.000 0.239 114 N C 0.617 176.123 175.510 -0.007 0.000 1.053 114 N CA 0.157 53.200 53.050 -0.012 0.000 0.937 114 N CB 0.474 38.952 38.487 -0.015 0.000 1.163 114 N HN 0.656 nan 8.380 nan 0.000 0.509 115 G N 2.471 111.268 108.800 -0.005 0.000 3.936 115 G HA2 0.165 4.125 3.960 0.000 0.000 0.296 115 G HA3 0.165 4.125 3.960 0.000 0.000 0.296 115 G C -0.319 174.584 174.900 0.005 0.000 1.121 115 G CA -0.155 44.946 45.100 0.001 0.000 0.899 115 G HN 0.405 nan 8.290 nan 0.000 0.542 116 V N 2.313 122.226 119.914 -0.002 0.000 2.334 116 V HA 0.284 4.404 4.120 0.000 0.000 0.267 116 V C 0.489 176.584 176.094 0.003 0.000 1.040 116 V CA -0.619 61.681 62.300 -0.001 0.000 0.866 116 V CB 0.938 32.749 31.823 -0.021 0.000 1.019 116 V HN 0.236 nan 8.190 nan 0.000 0.468 117 L N 4.947 126.182 121.223 0.021 0.000 2.456 117 L HA 0.353 4.693 4.340 0.000 0.000 0.272 117 L C 0.698 177.597 176.870 0.049 0.000 1.189 117 L CA 0.245 55.103 54.840 0.031 0.000 0.846 117 L CB 0.947 43.026 42.059 0.033 0.000 1.111 117 L HN 0.784 nan 8.230 nan 0.000 0.475 118 T N -1.428 113.172 114.554 0.078 0.000 3.009 118 T HA 0.468 4.818 4.350 0.000 0.000 0.346 118 T C -0.260 174.603 174.700 0.271 0.000 1.092 118 T CA -0.761 61.444 62.100 0.174 0.000 1.080 118 T CB 0.946 69.854 68.868 0.067 0.000 1.037 118 T HN 0.680 nan 8.240 nan 0.000 0.487 119 T N 0.316 115.021 114.554 0.251 0.000 2.930 119 T HA 0.515 4.866 4.350 0.000 0.000 0.290 119 T C 0.650 175.289 174.700 -0.102 0.000 1.052 119 T CA -0.947 61.193 62.100 0.068 0.000 1.017 119 T CB 1.634 70.512 68.868 0.016 0.000 1.137 119 T HN 0.196 nan 8.240 nan 0.000 0.511 120 N N 0.707 119.312 118.700 -0.157 0.000 2.376 120 N HA 0.091 4.831 4.740 0.000 0.000 0.177 120 N C 0.848 176.265 175.510 -0.154 0.000 1.024 120 N CA 1.045 53.951 53.050 -0.241 0.000 0.893 120 N CB 0.062 38.439 38.487 -0.184 0.000 0.980 120 N HN 0.953 nan 8.380 nan 0.000 0.439 121 T N -3.166 111.332 114.554 -0.093 0.000 2.906 121 T HA 0.302 4.652 4.350 0.000 0.000 0.295 121 T C 0.773 175.437 174.700 -0.059 0.000 1.075 121 T CA -0.803 61.258 62.100 -0.065 0.000 1.005 121 T CB 2.835 71.674 68.868 -0.049 0.000 1.136 121 T HN -0.044 nan 8.240 nan 0.000 0.498 122 E N 0.505 120.672 120.200 -0.055 0.000 2.110 122 E HA -0.220 4.130 4.350 0.000 0.000 0.193 122 E C 1.696 178.271 176.600 -0.042 0.000 0.988 122 E CA 1.481 57.843 56.400 -0.064 0.000 0.804 122 E CB -0.003 29.672 29.700 -0.041 0.000 0.745 122 E HN 0.849 nan 8.360 nan 0.000 0.458 123 E N 0.158 120.340 120.200 -0.029 0.000 2.058 123 E HA -0.278 4.072 4.350 0.000 0.000 0.194 123 E C 2.166 178.754 176.600 -0.020 0.000 0.997 123 E CA 1.594 57.981 56.400 -0.021 0.000 0.801 123 E CB 0.042 29.731 29.700 -0.018 0.000 0.746 123 E HN 0.360 nan 8.360 nan 0.000 0.450 124 Q N -0.259 119.526 119.800 -0.025 0.000 2.084 124 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 124 Q C 2.180 178.171 176.000 -0.015 0.000 0.978 124 Q CA 1.453 57.245 55.803 -0.019 0.000 0.844 124 Q CB -0.165 28.560 28.738 -0.022 0.000 0.898 124 Q HN 0.327 nan 8.270 nan 0.000 0.426 125 A N 0.816 123.621 122.820 -0.025 0.000 1.877 125 A HA -0.163 4.157 4.320 0.000 0.000 0.216 125 A C 2.082 179.658 177.584 -0.013 0.000 1.186 125 A CA 1.112 53.136 52.037 -0.022 0.000 0.620 125 A CB -0.727 18.241 19.000 -0.054 0.000 0.822 125 A HN 0.292 nan 8.150 nan 0.000 0.443 126 L N -0.571 120.643 121.223 -0.016 0.000 2.042 126 L HA -0.213 4.127 4.340 0.000 0.000 0.210 126 L C 2.219 179.088 176.870 -0.003 0.000 1.076 126 L CA 1.682 56.518 54.840 -0.006 0.000 0.749 126 L CB -0.510 41.545 42.059 -0.007 0.000 0.893 126 L HN 0.340 nan 8.230 nan 0.000 0.432 127 D N -0.067 120.330 120.400 -0.005 0.000 2.350 127 D HA -0.120 4.520 4.640 0.000 0.000 0.216 127 D C 1.768 178.068 176.300 -0.000 0.000 0.968 127 D CA 0.894 54.892 54.000 -0.003 0.000 0.894 127 D CB 0.214 41.012 40.800 -0.005 0.000 0.909 127 D HN 0.180 nan 8.370 nan 0.000 0.520 128 R N -1.055 119.446 120.500 0.001 0.000 2.508 128 R HA 0.414 4.754 4.340 0.000 0.000 0.300 128 R C 0.896 177.200 176.300 0.007 0.000 0.970 128 R CA 0.228 56.330 56.100 0.004 0.000 1.102 128 R CB 0.993 31.296 30.300 0.005 0.000 1.246 128 R HN -0.042 nan 8.270 nan 0.000 0.539 129 A N 0.431 123.255 122.820 0.007 0.000 2.430 129 A HA 0.351 4.671 4.320 0.000 0.000 0.243 129 A C 1.157 178.747 177.584 0.010 0.000 1.254 129 A CA 0.304 52.348 52.037 0.011 0.000 0.914 129 A CB 0.185 19.194 19.000 0.015 0.000 0.998 129 A HN 0.297 nan 8.150 nan 0.000 0.515 130 G N -0.125 108.679 108.800 0.007 0.000 2.246 130 G HA2 -0.220 3.740 3.960 0.000 0.000 0.273 130 G HA3 -0.220 3.740 3.960 0.000 0.000 0.273 130 G C 0.065 174.969 174.900 0.007 0.000 1.055 130 G CA 0.490 45.594 45.100 0.006 0.000 0.851 130 G HN 0.457 nan 8.290 nan 0.000 0.500 131 L N -0.948 120.279 121.223 0.006 0.000 2.468 131 L HA 0.319 4.660 4.340 0.000 0.000 0.254 131 L C -0.085 176.788 176.870 0.004 0.000 1.171 131 L CA -1.961 52.882 54.840 0.006 0.000 0.809 131 L CB 0.456 42.518 42.059 0.006 0.000 1.155 131 L HN -0.075 nan 8.230 nan 0.000 0.473 132 P HA -0.212 nan 4.420 nan 0.000 0.219 132 P C 0.984 178.285 177.300 0.002 0.000 1.158 132 P CA 1.794 64.896 63.100 0.003 0.000 0.895 132 P CB -0.061 31.640 31.700 0.003 0.000 0.792 133 T N -5.504 109.051 114.554 0.002 0.000 3.163 133 T HA 0.229 4.579 4.350 0.000 0.000 0.252 133 T C 0.602 175.302 174.700 0.001 0.000 1.056 133 T CA -0.343 61.758 62.100 0.001 0.000 0.947 133 T CB -0.546 68.322 68.868 0.000 0.000 1.016 133 T HN -0.124 nan 8.240 nan 0.000 0.554 134 S N 1.375 117.076 115.700 0.001 0.000 2.564 134 S HA 0.531 5.001 4.470 0.000 0.000 0.278 134 S C 1.685 176.285 174.600 0.001 0.000 1.333 134 S CA -0.203 57.998 58.200 0.001 0.000 1.048 134 S CB 0.978 64.180 63.200 0.003 0.000 0.900 134 S HN 0.564 nan 8.310 nan 0.000 0.505 135 A N 2.216 125.036 122.820 0.000 0.000 2.015 135 A HA 0.007 4.327 4.320 0.000 0.000 0.219 135 A C 0.788 178.372 177.584 0.001 0.000 1.163 135 A CA 1.148 53.186 52.037 0.000 0.000 0.646 135 A CB -0.345 18.654 19.000 -0.000 0.000 0.806 135 A HN 0.908 nan 8.150 nan 0.000 0.448 136 E N -2.307 117.894 120.200 0.002 0.000 2.437 136 E HA 0.446 4.797 4.350 0.000 0.000 0.280 136 E C -2.073 174.529 176.600 0.004 0.000 1.044 136 E CA -0.886 55.516 56.400 0.003 0.000 0.826 136 E CB 0.699 30.401 29.700 0.003 0.000 1.358 136 E HN -0.086 nan 8.360 nan 0.000 0.459 137 D N 0.666 121.069 120.400 0.004 0.000 2.420 137 D HA 0.183 4.824 4.640 0.000 0.000 0.255 137 D C 0.139 176.442 176.300 0.006 0.000 1.185 137 D CA -0.531 53.473 54.000 0.006 0.000 0.904 137 D CB 1.694 42.497 40.800 0.006 0.000 1.102 137 D HN 0.487 nan 8.370 nan 0.000 0.534 138 K N 2.043 122.448 120.400 0.007 0.000 2.147 138 K HA -0.009 4.311 4.320 0.000 0.000 0.205 138 K C 1.790 178.393 176.600 0.007 0.000 1.049 138 K CA 1.642 57.933 56.287 0.007 0.000 0.936 138 K CB -0.275 32.231 32.500 0.009 0.000 0.722 138 K HN 0.436 nan 8.250 nan 0.000 0.446 139 G N -0.162 108.643 108.800 0.008 0.000 2.402 139 G HA2 -0.217 3.744 3.960 0.000 0.000 0.216 139 G HA3 -0.217 3.744 3.960 0.000 0.000 0.216 139 G C 1.596 176.499 174.900 0.005 0.000 1.162 139 G CA 0.831 45.935 45.100 0.007 0.000 0.777 139 G HN 0.417 nan 8.290 nan 0.000 0.539 140 A N 0.451 123.274 122.820 0.005 0.000 1.873 140 A HA -0.057 4.263 4.320 0.000 0.000 0.215 140 A C 2.332 179.918 177.584 0.003 0.000 1.186 140 A CA 1.883 53.922 52.037 0.004 0.000 0.616 140 A CB -0.457 18.546 19.000 0.004 0.000 0.823 140 A HN 0.437 nan 8.150 nan 0.000 0.442 141 Q N -0.596 119.206 119.800 0.003 0.000 2.061 141 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 141 Q C 2.422 178.423 176.000 0.002 0.000 0.984 141 Q CA 1.536 57.340 55.803 0.002 0.000 0.846 141 Q CB -0.414 28.325 28.738 0.003 0.000 0.902 141 Q HN 0.681 nan 8.270 nan 0.000 0.421 142 A N 0.402 123.223 122.820 0.001 0.000 1.933 142 A HA -0.168 4.152 4.320 0.000 0.000 0.218 142 A C 2.207 179.790 177.584 -0.000 0.000 1.175 142 A CA 1.819 53.856 52.037 -0.000 0.000 0.628 142 A CB -0.723 18.276 19.000 -0.001 0.000 0.814 142 A HN 0.325 nan 8.150 nan 0.000 0.444 143 T N -0.352 114.202 114.554 0.000 0.000 2.812 143 T HA -0.086 4.264 4.350 0.000 0.000 0.264 143 T C 1.894 176.595 174.700 0.002 0.000 1.042 143 T CA 1.434 63.534 62.100 0.000 0.000 1.140 143 T CB -0.424 68.444 68.868 0.001 0.000 0.870 143 T HN 0.165 nan 8.240 nan 0.000 0.445 144 V N 2.021 121.936 119.914 0.002 0.000 2.332 144 V HA -0.219 3.901 4.120 0.000 0.000 0.248 144 V C 2.926 179.022 176.094 0.003 0.000 1.055 144 V CA 1.802 64.103 62.300 0.003 0.000 1.038 144 V CB -1.318 30.507 31.823 0.002 0.000 0.651 144 V HN 0.536 nan 8.190 nan 0.000 0.450 145 A N 0.042 122.863 122.820 0.002 0.000 1.877 145 A HA -0.143 4.177 4.320 0.000 0.000 0.216 145 A C 2.455 180.041 177.584 0.003 0.000 1.186 145 A CA 2.301 54.339 52.037 0.002 0.000 0.620 145 A CB -0.898 18.102 19.000 0.001 0.000 0.822 145 A HN 0.592 nan 8.150 nan 0.000 0.443 146 A N -0.321 122.501 122.820 0.003 0.000 1.883 146 A HA -0.067 4.253 4.320 0.000 0.000 0.217 146 A C 2.212 179.800 177.584 0.008 0.000 1.186 146 A CA 1.609 53.648 52.037 0.005 0.000 0.624 146 A CB -0.643 18.358 19.000 0.002 0.000 0.822 146 A HN 0.478 nan 8.150 nan 0.000 0.444 147 L N -0.957 120.270 121.223 0.007 0.000 2.056 147 L HA -0.151 4.189 4.340 0.000 0.000 0.207 147 L C 3.123 179.997 176.870 0.006 0.000 1.078 147 L CA 1.004 55.849 54.840 0.008 0.000 0.749 147 L CB -0.607 41.456 42.059 0.007 0.000 0.901 147 L HN 0.436 nan 8.230 nan 0.000 0.433 148 A N -0.219 122.604 122.820 0.005 0.000 1.902 148 A HA -0.200 4.120 4.320 0.000 0.000 0.217 148 A C 2.357 179.944 177.584 0.006 0.000 1.181 148 A CA 2.407 54.447 52.037 0.004 0.000 0.623 148 A CB -0.912 18.090 19.000 0.004 0.000 0.818 148 A HN 0.408 nan 8.150 nan 0.000 0.443 149 T N 0.188 114.746 114.554 0.007 0.000 2.857 149 T HA 0.077 4.427 4.350 0.000 0.000 0.266 149 T C 2.227 176.934 174.700 0.011 0.000 1.048 149 T CA 1.302 63.407 62.100 0.009 0.000 1.139 149 T CB -0.428 68.445 68.868 0.008 0.000 0.874 149 T HN 0.588 nan 8.240 nan 0.000 0.455 150 A N 1.467 124.294 122.820 0.012 0.000 1.908 150 A HA -0.020 4.300 4.320 0.000 0.000 0.218 150 A C 2.293 179.883 177.584 0.010 0.000 1.181 150 A CA 1.273 53.318 52.037 0.014 0.000 0.627 150 A CB -0.899 18.112 19.000 0.017 0.000 0.818 150 A HN 0.470 nan 8.150 nan 0.000 0.445 151 L N -0.995 120.231 121.223 0.005 0.000 2.093 151 L HA -0.141 4.199 4.340 0.000 0.000 0.208 151 L C 2.787 179.658 176.870 0.001 0.000 1.085 151 L CA 1.668 56.506 54.840 -0.002 0.000 0.755 151 L CB -0.798 41.258 42.059 -0.005 0.000 0.904 151 L HN 0.342 nan 8.230 nan 0.000 0.435 152 T N 0.235 114.794 114.554 0.008 0.000 2.746 152 T HA -0.160 4.190 4.350 0.000 0.000 0.267 152 T C 1.958 176.672 174.700 0.024 0.000 1.039 152 T CA 1.216 63.325 62.100 0.015 0.000 1.142 152 T CB -0.198 68.678 68.868 0.013 0.000 0.866 152 T HN 0.187 nan 8.240 nan 0.000 0.444 153 L N 0.439 121.676 121.223 0.023 0.000 2.093 153 L HA -0.032 4.308 4.340 0.000 0.000 0.208 153 L C 2.854 179.750 176.870 0.043 0.000 1.085 153 L CA 1.146 56.004 54.840 0.030 0.000 0.755 153 L CB -0.443 41.631 42.059 0.024 0.000 0.904 153 L HN 0.167 nan 8.230 nan 0.000 0.435 154 R N 0.329 120.847 120.500 0.030 0.000 2.081 154 R HA -0.239 4.101 4.340 0.000 0.000 0.235 154 R C 2.206 178.539 176.300 0.055 0.000 1.131 154 R CA 1.854 57.970 56.100 0.027 0.000 0.960 154 R CB -0.028 30.264 30.300 -0.014 0.000 0.856 154 R HN 0.181 nan 8.270 nan 0.000 0.436 155 E N 0.606 120.831 120.200 0.042 0.000 2.107 155 E HA -0.099 4.251 4.350 0.000 0.000 0.191 155 E C 1.957 178.724 176.600 0.278 0.000 0.982 155 E CA 1.068 57.534 56.400 0.110 0.000 0.809 155 E CB -0.163 29.559 29.700 0.038 0.000 0.756 155 E HN 0.418 nan 8.360 nan 0.000 0.459 156 L N -0.138 121.168 121.223 0.139 0.000 2.141 156 L HA -0.019 4.321 4.340 0.000 0.000 0.209 156 L C 1.651 178.565 176.870 0.073 0.000 1.094 156 L CA 0.654 55.548 54.840 0.090 0.000 0.763 156 L CB -0.161 41.927 42.059 0.049 0.000 0.908 156 L HN -0.008 nan 8.230 nan 0.000 0.437 157 R N -0.299 120.267 120.500 0.111 0.000 2.584 157 R HA 0.468 4.808 4.340 0.000 0.000 0.253 157 R C 0.181 176.518 176.300 0.061 0.000 1.251 157 R CA -0.291 55.853 56.100 0.073 0.000 1.129 157 R CB 0.235 30.580 30.300 0.075 0.000 1.239 157 R HN 0.035 nan 8.270 nan 0.000 0.595 158 A N 1.800 124.637 122.820 0.028 0.000 2.454 158 A HA 0.234 4.554 4.320 0.000 0.000 0.260 158 A C -0.512 177.107 177.584 0.058 0.000 1.106 158 A CA 0.208 52.222 52.037 -0.039 0.000 0.780 158 A CB -0.283 18.708 19.000 -0.014 0.000 1.044 158 A HN 0.845 nan 8.150 nan 0.000 0.498 159 H N -0.142 118.928 119.070 -0.000 0.000 3.005 159 H HA 0.600 5.156 4.556 -0.000 0.000 0.311 159 H C -0.925 174.403 175.328 -0.000 0.000 1.366 159 H CA -0.226 55.822 56.048 -0.001 0.000 1.210 159 H CB 0.470 30.232 29.762 -0.000 0.000 1.894 159 H HN 0.755 nan 8.280 nan 0.000 0.520 160 S N 0.000 115.754 115.700 0.089 0.000 2.498 160 S HA 0.000 4.470 4.470 0.000 0.000 0.327 160 S CA 0.000 58.263 58.200 0.106 0.000 1.107 160 S CB 0.000 63.267 63.200 0.111 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517