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 2vi5_1_J 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 0.000 177.583 177.584 -0.001 0.000 1.274 15 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 15 A CB 0.000 19.000 19.000 0.001 0.000 0.831 16 S N -0.884 114.814 115.700 -0.004 0.000 2.423 16 S HA 0.035 4.505 4.470 0.000 0.000 0.231 16 S C 1.767 176.365 174.600 -0.003 0.000 1.014 16 S CA 1.694 59.893 58.200 -0.002 0.000 0.965 16 S CB -0.412 62.786 63.200 -0.004 0.000 0.785 16 S HN 1.223 nan 8.310 nan 0.000 0.495 17 G N 1.561 110.356 108.800 -0.008 0.000 2.683 17 G HA2 0.243 4.203 3.960 0.000 0.000 0.213 17 G HA3 0.243 4.203 3.960 0.000 0.000 0.213 17 G C 0.558 175.454 174.900 -0.007 0.000 1.142 17 G CA 0.373 45.466 45.100 -0.011 0.000 0.793 17 G HN 0.745 nan 8.290 nan 0.000 0.534 18 V N -1.043 118.871 119.914 -0.000 0.000 2.637 18 V HA 0.597 4.717 4.120 0.000 0.000 0.296 18 V C -0.152 175.959 176.094 0.028 0.000 1.046 18 V CA -1.263 61.043 62.300 0.010 0.000 1.066 18 V CB 0.945 32.776 31.823 0.013 0.000 0.968 18 V HN 0.114 nan 8.190 nan 0.000 0.483 19 R N 4.205 124.728 120.500 0.038 0.000 2.196 19 R HA 0.633 4.973 4.340 0.000 0.000 0.340 19 R C -0.642 175.776 176.300 0.197 0.000 1.043 19 R CA -0.349 55.799 56.100 0.081 0.000 0.883 19 R CB 1.101 31.384 30.300 -0.028 0.000 1.078 19 R HN 0.841 nan 8.270 nan 0.000 0.462 20 L N 2.594 123.941 121.223 0.207 0.000 2.307 20 L HA 0.735 5.075 4.340 0.000 0.000 0.284 20 L C -0.859 176.024 176.870 0.020 0.000 1.023 20 L CA -0.321 54.588 54.840 0.115 0.000 0.810 20 L CB 1.690 43.778 42.059 0.049 0.000 1.231 20 L HN 0.710 nan 8.230 nan 0.000 0.423 21 A N 6.132 128.825 122.820 -0.212 0.000 2.337 21 A HA 0.845 5.165 4.320 0.000 0.000 0.329 21 A C -1.068 176.405 177.584 -0.184 0.000 1.146 21 A CA -0.585 51.199 52.037 -0.423 0.000 0.800 21 A CB 0.931 19.442 19.000 -0.815 0.000 1.220 21 A HN 0.572 nan 8.150 nan 0.000 0.472 22 I N 2.824 123.313 120.570 -0.136 0.000 2.439 22 I HA 0.355 4.525 4.170 0.000 0.000 0.285 22 I C -0.505 175.576 176.117 -0.060 0.000 1.021 22 I CA -0.601 60.656 61.300 -0.072 0.000 1.091 22 I CB 1.055 39.032 38.000 -0.039 0.000 1.242 22 I HN 0.362 nan 8.210 nan 0.000 0.439 23 V N 6.365 126.251 119.914 -0.046 0.000 2.370 23 V HA 0.862 4.982 4.120 0.000 0.000 0.283 23 V C -0.172 175.919 176.094 -0.005 0.000 1.023 23 V CA -0.140 62.144 62.300 -0.026 0.000 0.857 23 V CB 1.430 33.237 31.823 -0.027 0.000 0.985 23 V HN 0.884 nan 8.190 nan 0.000 0.443 24 A N 5.290 128.114 122.820 0.007 0.000 2.343 24 A HA 0.810 5.130 4.320 0.000 0.000 0.308 24 A C 0.118 177.727 177.584 0.042 0.000 1.092 24 A CA -0.067 51.985 52.037 0.025 0.000 0.751 24 A CB 1.552 20.566 19.000 0.024 0.000 1.203 24 A HN 1.408 nan 8.150 nan 0.000 0.452 25 S N 1.587 117.323 115.700 0.061 0.000 2.617 25 S HA 0.425 4.895 4.470 0.000 0.000 0.259 25 S C 0.659 175.325 174.600 0.111 0.000 1.301 25 S CA 0.387 58.643 58.200 0.093 0.000 0.984 25 S CB 1.093 64.361 63.200 0.112 0.000 0.954 25 S HN 0.708 nan 8.310 nan 0.000 0.572 26 S N -1.509 114.275 115.700 0.141 0.000 2.549 26 S HA 0.183 4.653 4.470 0.000 0.000 0.225 26 S C -0.432 174.225 174.600 0.094 0.000 1.039 26 S CA -0.583 57.674 58.200 0.095 0.000 0.942 26 S CB -0.223 63.003 63.200 0.043 0.000 0.881 26 S HN 0.722 nan 8.310 nan 0.000 0.503 27 W N 5.244 126.529 121.300 -0.025 0.000 2.712 27 W HA 0.137 4.797 4.660 -0.000 0.000 0.345 27 W C 0.201 176.656 176.519 -0.108 0.000 1.424 27 W CA 1.198 58.465 57.345 -0.129 0.000 1.375 27 W CB -0.486 28.908 29.460 -0.110 0.000 1.483 27 W HN 0.401 nan 8.180 nan 0.000 0.561 28 H N 1.989 121.128 119.070 0.115 0.000 3.215 28 H HA -0.130 4.426 4.556 -0.000 0.000 0.335 28 H C 1.346 176.703 175.328 0.048 0.000 1.360 28 H CA 0.394 56.495 56.048 0.088 0.000 1.283 28 H CB -1.475 28.380 29.762 0.155 0.000 1.425 28 H HN 0.728 nan 8.280 nan 0.000 0.455 29 G N 0.966 109.803 108.800 0.061 0.000 2.513 29 G HA2 -0.363 3.597 3.960 0.000 0.000 0.219 29 G HA3 -0.363 3.597 3.960 0.000 0.000 0.219 29 G C 1.648 176.578 174.900 0.051 0.000 1.160 29 G CA 1.291 46.413 45.100 0.037 0.000 0.767 29 G HN 0.486 nan 8.290 nan 0.000 0.571 30 K N -0.196 120.235 120.400 0.052 0.000 2.032 30 K HA -0.074 4.246 4.320 0.000 0.000 0.209 30 K C 2.506 179.135 176.600 0.049 0.000 1.048 30 K CA 1.379 57.691 56.287 0.042 0.000 0.927 30 K CB -0.227 32.295 32.500 0.037 0.000 0.712 30 K HN 0.366 nan 8.250 nan 0.000 0.441 31 I N 0.427 121.040 120.570 0.071 0.000 2.353 31 I HA -0.284 3.886 4.170 0.000 0.000 0.248 31 I C 2.391 178.547 176.117 0.065 0.000 1.119 31 I CA 0.766 62.103 61.300 0.062 0.000 1.417 31 I CB -0.301 37.736 38.000 0.061 0.000 1.078 31 I HN 0.246 nan 8.210 nan 0.000 0.421 32 C N 0.627 119.979 119.300 0.087 0.000 2.425 32 C HA -0.149 4.311 4.460 0.000 0.000 0.277 32 C C 2.421 177.441 174.990 0.049 0.000 1.280 32 C CA 0.899 59.963 59.018 0.077 0.000 1.744 32 C CB -1.031 26.767 27.740 0.095 0.000 1.989 32 C HN 0.503 nan 8.230 nan 0.000 0.491 33 D N 0.967 121.392 120.400 0.041 0.000 2.144 33 D HA -0.036 4.604 4.640 0.000 0.000 0.200 33 D C 2.256 178.570 176.300 0.023 0.000 0.978 33 D CA 1.480 55.496 54.000 0.027 0.000 0.833 33 D CB -0.400 40.413 40.800 0.022 0.000 0.961 33 D HN 0.480 nan 8.370 nan 0.000 0.470 34 A N 0.324 123.159 122.820 0.026 0.000 1.898 34 A HA -0.099 4.221 4.320 0.000 0.000 0.216 34 A C 2.240 179.835 177.584 0.019 0.000 1.181 34 A CA 0.865 52.914 52.037 0.020 0.000 0.620 34 A CB -0.762 18.250 19.000 0.020 0.000 0.819 34 A HN 0.199 nan 8.150 nan 0.000 0.442 35 L N -1.083 120.155 121.223 0.024 0.000 2.046 35 L HA -0.173 4.167 4.340 0.000 0.000 0.208 35 L C 2.538 179.419 176.870 0.017 0.000 1.077 35 L CA 1.164 56.017 54.840 0.022 0.000 0.747 35 L CB -0.498 41.578 42.059 0.028 0.000 0.896 35 L HN 0.458 nan 8.230 nan 0.000 0.432 36 L N 0.127 121.362 121.223 0.019 0.000 2.093 36 L HA -0.221 4.119 4.340 0.000 0.000 0.208 36 L C 2.023 178.900 176.870 0.010 0.000 1.085 36 L CA 1.880 56.728 54.840 0.013 0.000 0.755 36 L CB -0.627 41.440 42.059 0.015 0.000 0.904 36 L HN 0.218 nan 8.230 nan 0.000 0.435 37 D N -0.835 119.572 120.400 0.012 0.000 2.104 37 D HA -0.153 4.487 4.640 0.000 0.000 0.194 37 D C 2.167 178.472 176.300 0.008 0.000 0.994 37 D CA 1.499 55.504 54.000 0.009 0.000 0.830 37 D CB -0.441 40.364 40.800 0.010 0.000 0.959 37 D HN 0.399 nan 8.370 nan 0.000 0.452 38 G N -0.042 108.763 108.800 0.009 0.000 2.422 38 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 38 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 38 G C 1.703 176.607 174.900 0.006 0.000 1.146 38 G CA 1.183 46.288 45.100 0.007 0.000 0.769 38 G HN 0.440 nan 8.290 nan 0.000 0.547 39 A N 1.028 123.852 122.820 0.006 0.000 1.877 39 A HA -0.009 4.311 4.320 0.000 0.000 0.216 39 A C 2.450 180.036 177.584 0.004 0.000 1.186 39 A CA 1.617 53.657 52.037 0.004 0.000 0.620 39 A CB -0.390 18.611 19.000 0.002 0.000 0.822 39 A HN 0.355 nan 8.150 nan 0.000 0.443 40 R N -0.302 120.200 120.500 0.004 0.000 2.115 40 R HA -0.071 4.269 4.340 0.000 0.000 0.230 40 R C 2.159 178.462 176.300 0.005 0.000 1.111 40 R CA 1.491 57.594 56.100 0.005 0.000 0.976 40 R CB -0.239 30.064 30.300 0.005 0.000 0.870 40 R HN 0.495 nan 8.270 nan 0.000 0.445 41 K N 0.223 120.626 120.400 0.005 0.000 2.057 41 K HA -0.057 4.263 4.320 0.000 0.000 0.206 41 K C 2.061 178.664 176.600 0.005 0.000 1.050 41 K CA 1.071 57.361 56.287 0.005 0.000 0.935 41 K CB -0.005 32.498 32.500 0.005 0.000 0.715 41 K HN -0.022 nan 8.250 nan 0.000 0.439 42 V N 1.483 121.400 119.914 0.005 0.000 2.295 42 V HA -0.271 3.849 4.120 0.000 0.000 0.246 42 V C 2.350 178.447 176.094 0.005 0.000 1.049 42 V CA 2.069 64.371 62.300 0.004 0.000 1.024 42 V CB -0.664 31.161 31.823 0.004 0.000 0.648 42 V HN 0.356 nan 8.190 nan 0.000 0.447 43 A N 0.095 122.919 122.820 0.006 0.000 1.883 43 A HA -0.176 4.144 4.320 0.000 0.000 0.217 43 A C 2.424 180.013 177.584 0.008 0.000 1.186 43 A CA 2.338 54.380 52.037 0.008 0.000 0.624 43 A CB -0.911 18.094 19.000 0.008 0.000 0.822 43 A HN 0.589 nan 8.150 nan 0.000 0.444 44 A N -0.709 122.115 122.820 0.007 0.000 1.933 44 A HA 0.149 4.469 4.320 0.000 0.000 0.218 44 A C 2.364 179.951 177.584 0.005 0.000 1.175 44 A CA 1.830 53.871 52.037 0.006 0.000 0.628 44 A CB -1.281 17.723 19.000 0.006 0.000 0.814 44 A HN 0.776 nan 8.150 nan 0.000 0.444 45 G N -1.332 107.471 108.800 0.005 0.000 2.443 45 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 45 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 45 G C 1.186 176.088 174.900 0.003 0.000 1.131 45 G CA 1.298 46.400 45.100 0.004 0.000 0.775 45 G HN 0.530 nan 8.290 nan 0.000 0.547 46 C N 0.545 119.848 119.300 0.004 0.000 2.673 46 C HA 0.543 5.003 4.460 0.000 0.000 0.274 46 C C 1.977 176.969 174.990 0.003 0.000 1.276 46 C CA -0.145 58.875 59.018 0.003 0.000 1.701 46 C CB -0.949 26.793 27.740 0.004 0.000 1.836 46 C HN 0.775 nan 8.230 nan 0.000 0.596 47 G N 0.783 109.585 108.800 0.004 0.000 2.131 47 G HA2 -0.202 3.758 3.960 0.000 0.000 0.223 47 G HA3 -0.202 3.758 3.960 0.000 0.000 0.223 47 G C -0.174 174.730 174.900 0.006 0.000 0.990 47 G CA -0.331 44.772 45.100 0.004 0.000 0.671 47 G HN 0.521 nan 8.290 nan 0.000 0.521 48 L N 0.886 122.114 121.223 0.009 0.000 2.356 48 L HA 0.404 4.744 4.340 0.000 0.000 0.264 48 L C 0.425 177.303 176.870 0.013 0.000 1.029 48 L CA -0.938 53.910 54.840 0.013 0.000 0.897 48 L CB 1.136 43.205 42.059 0.018 0.000 1.256 48 L HN -0.074 nan 8.230 nan 0.000 0.444 49 D N 0.409 120.816 120.400 0.012 0.000 2.234 49 D HA -0.073 4.567 4.640 0.000 0.000 0.205 49 D C 0.427 176.735 176.300 0.014 0.000 0.962 49 D CA 1.294 55.301 54.000 0.011 0.000 0.855 49 D CB 0.540 41.345 40.800 0.009 0.000 0.951 49 D HN 0.381 nan 8.370 nan 0.000 0.500 50 D N 0.887 121.298 120.400 0.019 0.000 2.441 50 D HA 0.167 4.807 4.640 0.000 0.000 0.287 50 D C -2.415 173.907 176.300 0.036 0.000 1.198 50 D CA -1.510 52.504 54.000 0.023 0.000 0.894 50 D CB 1.263 42.076 40.800 0.023 0.000 1.070 50 D HN -0.021 nan 8.370 nan 0.000 0.499 51 P HA 0.217 nan 4.420 nan 0.000 0.277 51 P C -0.265 177.054 177.300 0.032 0.000 1.240 51 P CA -0.351 62.773 63.100 0.040 0.000 0.798 51 P CB 0.786 32.495 31.700 0.016 0.000 0.979 52 T N 1.122 115.699 114.554 0.039 0.000 2.751 52 T HA 0.203 4.553 4.350 0.000 0.000 0.290 52 T C 0.236 174.900 174.700 -0.060 0.000 0.919 52 T CA -0.055 62.048 62.100 0.006 0.000 1.136 52 T CB -0.204 68.682 68.868 0.029 0.000 0.875 52 T HN 0.108 nan 8.240 nan 0.000 0.532 53 V N 5.400 125.300 119.914 -0.024 0.000 2.384 53 V HA 0.430 4.550 4.120 0.000 0.000 0.287 53 V C 0.011 176.094 176.094 -0.017 0.000 1.020 53 V CA -0.650 61.635 62.300 -0.025 0.000 0.850 53 V CB 1.656 33.474 31.823 -0.009 0.000 0.987 53 V HN 0.640 nan 8.190 nan 0.000 0.436 54 V N 6.034 125.934 119.914 -0.024 0.000 2.604 54 V HA 0.652 4.772 4.120 0.000 0.000 0.305 54 V C -0.276 175.818 176.094 -0.001 0.000 1.043 54 V CA -0.930 61.364 62.300 -0.011 0.000 0.888 54 V CB 2.271 34.084 31.823 -0.018 0.000 0.995 54 V HN 0.727 nan 8.190 nan 0.000 0.429 55 R N 2.825 123.330 120.500 0.008 0.000 2.460 55 R HA 0.757 5.097 4.340 0.000 0.000 0.303 55 R C -0.583 175.731 176.300 0.024 0.000 0.968 55 R CA -0.481 55.630 56.100 0.017 0.000 0.889 55 R CB 1.756 32.066 30.300 0.018 0.000 1.123 55 R HN 0.657 nan 8.270 nan 0.000 0.455 56 V N -0.092 119.843 119.914 0.036 0.000 3.113 56 V HA 0.418 4.538 4.120 0.000 0.000 0.316 56 V C 0.860 177.000 176.094 0.076 0.000 1.125 56 V CA -0.967 61.361 62.300 0.047 0.000 1.026 56 V CB 1.760 33.607 31.823 0.040 0.000 1.080 56 V HN 0.556 nan 8.190 nan 0.000 0.444 57 L N 1.977 123.259 121.223 0.097 0.000 2.034 57 L HA 0.579 4.919 4.340 0.000 0.000 0.203 57 L C 1.111 178.147 176.870 0.277 0.000 1.074 57 L CA 2.376 57.313 54.840 0.163 0.000 0.748 57 L CB -0.660 41.496 42.059 0.162 0.000 0.905 57 L HN 1.064 nan 8.230 nan 0.000 0.439 58 G N -3.154 105.762 108.800 0.194 0.000 2.685 58 G HA2 0.488 4.448 3.960 0.000 0.000 0.298 58 G HA3 0.488 4.448 3.960 0.000 0.000 0.298 58 G C 0.335 175.257 174.900 0.036 0.000 1.277 58 G CA -0.096 45.069 45.100 0.107 0.000 0.986 58 G HN 0.359 nan 8.290 nan 0.000 0.487 59 A N -0.140 122.670 122.820 -0.016 0.000 2.015 59 A HA 0.047 4.367 4.320 0.000 0.000 0.219 59 A C 2.112 179.674 177.584 -0.037 0.000 1.163 59 A CA 0.963 52.988 52.037 -0.021 0.000 0.646 59 A CB -0.320 18.655 19.000 -0.040 0.000 0.806 59 A HN 0.477 nan 8.150 nan 0.000 0.448 60 I N -0.070 120.470 120.570 -0.050 0.000 2.493 60 I HA -0.144 4.026 4.170 0.000 0.000 0.254 60 I C 1.715 177.822 176.117 -0.017 0.000 1.160 60 I CA 1.274 62.549 61.300 -0.041 0.000 1.445 60 I CB -1.303 36.672 38.000 -0.041 0.000 1.086 60 I HN 0.293 nan 8.210 nan 0.000 0.433 61 E N 0.456 120.656 120.200 -0.001 0.000 2.435 61 E HA 0.017 4.367 4.350 0.000 0.000 0.195 61 E C 2.231 178.835 176.600 0.007 0.000 1.029 61 E CA 0.173 56.579 56.400 0.010 0.000 0.865 61 E CB 0.015 29.732 29.700 0.028 0.000 0.833 61 E HN 0.324 nan 8.360 nan 0.000 0.510 62 I N 1.186 121.757 120.570 0.001 0.000 2.113 62 I HA -0.175 3.995 4.170 0.000 0.000 0.238 62 I C -0.715 175.398 176.117 -0.006 0.000 1.070 62 I CA 1.431 62.730 61.300 -0.002 0.000 1.332 62 I CB -2.049 35.948 38.000 -0.005 0.000 1.044 62 I HN 0.072 nan 8.210 nan 0.000 0.402 63 P HA -0.149 nan 4.420 nan 0.000 0.216 63 P C 2.176 179.473 177.300 -0.005 0.000 1.153 63 P CA 1.209 64.303 63.100 -0.010 0.000 0.858 63 P CB -0.033 31.659 31.700 -0.014 0.000 0.789 64 V N -0.711 119.202 119.914 -0.002 0.000 2.515 64 V HA -0.152 3.968 4.120 0.000 0.000 0.250 64 V C 2.095 178.191 176.094 0.004 0.000 1.058 64 V CA 1.634 63.935 62.300 0.002 0.000 1.064 64 V CB -0.688 31.137 31.823 0.003 0.000 0.675 64 V HN -0.089 nan 8.190 nan 0.000 0.461 65 V N 0.105 120.020 119.914 0.002 0.000 2.407 65 V HA -0.055 4.065 4.120 0.000 0.000 0.245 65 V C 2.736 178.827 176.094 -0.004 0.000 1.041 65 V CA 1.603 63.904 62.300 0.002 0.000 1.040 65 V CB -0.811 31.012 31.823 0.001 0.000 0.671 65 V HN 0.593 nan 8.190 nan 0.000 0.455 66 A N -0.625 122.190 122.820 -0.008 0.000 1.940 66 A HA -0.323 3.997 4.320 0.000 0.000 0.219 66 A C 2.235 179.819 177.584 -0.000 0.000 1.176 66 A CA 2.207 54.236 52.037 -0.013 0.000 0.631 66 A CB -0.538 18.454 19.000 -0.013 0.000 0.814 66 A HN 0.597 nan 8.150 nan 0.000 0.446 67 Q N -0.799 119.004 119.800 0.004 0.000 2.084 67 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 67 Q C 2.037 178.049 176.000 0.021 0.000 0.978 67 Q CA 1.904 57.714 55.803 0.011 0.000 0.844 67 Q CB -0.118 28.625 28.738 0.008 0.000 0.898 67 Q HN 0.671 nan 8.270 nan 0.000 0.426 68 E N 0.465 120.678 120.200 0.021 0.000 2.047 68 E HA -0.143 4.207 4.350 0.000 0.000 0.191 68 E C 1.937 178.570 176.600 0.056 0.000 0.987 68 E CA 1.188 57.606 56.400 0.032 0.000 0.799 68 E CB -0.328 29.387 29.700 0.025 0.000 0.752 68 E HN 0.443 nan 8.360 nan 0.000 0.449 69 L N -0.066 121.184 121.223 0.045 0.000 2.141 69 L HA -0.067 4.273 4.340 0.000 0.000 0.209 69 L C 2.426 179.390 176.870 0.157 0.000 1.094 69 L CA 0.994 55.878 54.840 0.073 0.000 0.763 69 L CB -0.508 41.503 42.059 -0.080 0.000 0.908 69 L HN 0.199 nan 8.230 nan 0.000 0.437 70 A N 0.012 122.880 122.820 0.081 0.000 2.125 70 A HA -0.163 4.157 4.320 0.000 0.000 0.219 70 A C 2.314 179.946 177.584 0.080 0.000 1.156 70 A CA 1.099 53.184 52.037 0.079 0.000 0.671 70 A CB -0.443 18.582 19.000 0.041 0.000 0.794 70 A HN 0.353 nan 8.150 nan 0.000 0.459 71 R N 0.062 120.607 120.500 0.075 0.000 2.189 71 R HA -0.064 4.276 4.340 0.000 0.000 0.218 71 R C 0.714 177.032 176.300 0.031 0.000 1.074 71 R CA 1.259 57.387 56.100 0.046 0.000 0.991 71 R CB -0.051 30.271 30.300 0.037 0.000 0.883 71 R HN 0.779 nan 8.270 nan 0.000 0.457 72 N N -0.673 118.056 118.700 0.049 0.000 2.307 72 N HA 0.007 4.747 4.740 0.000 0.000 0.248 72 N C -1.044 174.283 175.510 -0.305 0.000 1.322 72 N CA -0.225 52.771 53.050 -0.090 0.000 0.861 72 N CB 0.212 38.626 38.487 -0.122 0.000 1.303 72 N HN 0.098 nan 8.380 nan 0.000 0.498 73 H N -0.513 118.558 119.070 0.003 0.000 2.895 73 H HA 0.391 4.947 4.556 0.000 0.000 0.373 73 H C -0.165 175.164 175.328 0.002 0.000 1.174 73 H CA -0.663 55.386 56.048 0.002 0.000 1.144 73 H CB 1.862 31.626 29.762 0.003 0.000 1.793 73 H HN -0.128 nan 8.280 nan 0.000 0.551 74 D N 0.685 121.153 120.400 0.114 0.000 2.289 74 D HA 0.203 4.843 4.640 0.000 0.000 0.207 74 D C 0.162 176.499 176.300 0.062 0.000 0.966 74 D CA 0.733 54.770 54.000 0.062 0.000 0.868 74 D CB 0.547 41.368 40.800 0.036 0.000 0.943 74 D HN 0.491 nan 8.370 nan 0.000 0.514 75 A N 0.060 122.928 122.820 0.081 0.000 2.547 75 A HA 0.554 4.874 4.320 0.000 0.000 0.297 75 A C -1.298 176.299 177.584 0.023 0.000 1.056 75 A CA -0.598 51.465 52.037 0.043 0.000 0.688 75 A CB 1.774 20.791 19.000 0.029 0.000 1.282 75 A HN -0.102 nan 8.150 nan 0.000 0.400 76 V N 1.730 121.643 119.914 -0.002 0.000 2.588 76 V HA 0.516 4.636 4.120 0.000 0.000 0.304 76 V C -0.445 175.632 176.094 -0.028 0.000 1.042 76 V CA -0.649 61.628 62.300 -0.038 0.000 0.877 76 V CB 1.740 33.538 31.823 -0.042 0.000 0.996 76 V HN 0.717 nan 8.190 nan 0.000 0.425 77 V N 4.032 123.925 119.914 -0.036 0.000 2.370 77 V HA 0.673 4.793 4.120 0.000 0.000 0.279 77 V C 0.555 176.636 176.094 -0.022 0.000 1.029 77 V CA -0.407 61.880 62.300 -0.022 0.000 0.870 77 V CB 1.528 33.341 31.823 -0.017 0.000 0.984 77 V HN 0.993 nan 8.190 nan 0.000 0.451 78 A N 7.198 130.010 122.820 -0.014 0.000 2.260 78 A HA 0.815 5.135 4.320 0.000 0.000 0.308 78 A C -0.644 176.940 177.584 -0.000 0.000 1.254 78 A CA -0.328 51.703 52.037 -0.009 0.000 0.874 78 A CB 0.203 19.196 19.000 -0.011 0.000 1.153 78 A HN 0.804 nan 8.150 nan 0.000 0.527 79 L N 2.513 123.740 121.223 0.007 0.000 2.365 79 L HA 0.864 5.204 4.340 0.000 0.000 0.273 79 L C 0.488 177.380 176.870 0.036 0.000 1.000 79 L CA -0.396 54.456 54.840 0.020 0.000 0.819 79 L CB 2.475 44.546 42.059 0.020 0.000 1.284 79 L HN 0.921 nan 8.230 nan 0.000 0.418 80 G N 1.345 110.174 108.800 0.048 0.000 2.451 80 G HA2 0.541 4.501 3.960 0.000 0.000 0.292 80 G HA3 0.541 4.501 3.960 0.000 0.000 0.292 80 G C -2.102 172.854 174.900 0.094 0.000 1.427 80 G CA -0.466 44.681 45.100 0.078 0.000 0.792 80 G HN 0.266 nan 8.290 nan 0.000 0.498 81 V N 0.284 120.291 119.914 0.154 0.000 2.488 81 V HA 0.552 4.672 4.120 0.000 0.000 0.293 81 V C -0.407 175.827 176.094 0.233 0.000 1.027 81 V CA -0.716 61.684 62.300 0.166 0.000 0.862 81 V CB 1.421 33.348 31.823 0.173 0.000 1.008 81 V HN 0.721 nan 8.190 nan 0.000 0.428 82 V N 6.428 126.442 119.914 0.166 0.000 2.334 82 V HA 0.537 4.658 4.120 0.000 0.000 0.281 82 V C -0.189 176.097 176.094 0.319 0.000 1.016 82 V CA -0.322 62.109 62.300 0.218 0.000 0.832 82 V CB 1.511 33.383 31.823 0.082 0.000 0.999 82 V HN 0.716 nan 8.190 nan 0.000 0.439 83 I N 4.371 125.085 120.570 0.239 0.000 2.377 83 I HA 0.490 4.660 4.170 0.000 0.000 0.293 83 I C 0.584 176.713 176.117 0.020 0.000 0.987 83 I CA -0.602 60.731 61.300 0.056 0.000 1.185 83 I CB 1.449 39.382 38.000 -0.111 0.000 1.341 83 I HN 0.535 nan 8.210 nan 0.000 0.455 84 R N 4.012 124.247 120.500 -0.442 0.000 2.522 84 R HA 0.233 4.573 4.340 0.000 0.000 0.284 84 R C 0.359 176.567 176.300 -0.154 0.000 1.032 84 R CA 0.337 56.104 56.100 -0.555 0.000 1.049 84 R CB 0.542 30.275 30.300 -0.945 0.000 0.956 84 R HN 0.917 nan 8.270 nan 0.000 0.422 85 G N 1.616 110.408 108.800 -0.014 0.000 3.075 85 G HA2 0.007 3.967 3.960 0.000 0.000 0.156 85 G HA3 0.007 3.967 3.960 0.000 0.000 0.156 85 G C 0.103 175.014 174.900 0.018 0.000 1.403 85 G CA -0.200 44.921 45.100 0.035 0.000 1.033 85 G HN 0.616 nan 8.290 nan 0.000 0.589 86 Q N -0.279 119.548 119.800 0.045 0.000 2.391 86 Q HA 0.091 4.431 4.340 0.000 0.000 0.211 86 Q C 1.108 177.139 176.000 0.051 0.000 0.908 86 Q CA 0.787 56.611 55.803 0.036 0.000 0.920 86 Q CB 0.404 29.164 28.738 0.037 0.000 1.056 86 Q HN 0.573 nan 8.270 nan 0.000 0.523 87 T N -1.931 112.672 114.554 0.082 0.000 2.952 87 T HA 0.387 4.737 4.350 0.000 0.000 0.286 87 T C -2.247 172.545 174.700 0.154 0.000 1.024 87 T CA -1.918 60.250 62.100 0.113 0.000 1.029 87 T CB 1.635 70.576 68.868 0.122 0.000 1.094 87 T HN -0.245 nan 8.240 nan 0.000 0.515 88 P HA 0.051 nan 4.420 nan 0.000 0.239 88 P C 0.891 178.331 177.300 0.234 0.000 1.184 88 P CA 0.520 63.728 63.100 0.180 0.000 0.760 88 P CB -0.255 31.599 31.700 0.257 0.000 0.884 89 H N -1.149 118.042 119.070 0.202 0.000 2.422 89 H HA -0.166 4.390 4.556 0.000 0.000 0.298 89 H C 1.650 177.051 175.328 0.123 0.000 1.098 89 H CA 1.249 57.421 56.048 0.207 0.000 1.315 89 H CB -0.718 29.112 29.762 0.113 0.000 1.382 89 H HN 0.077 nan 8.280 nan 0.000 0.523 90 F N 1.277 121.211 119.950 -0.026 0.000 2.091 90 F HA -0.272 4.256 4.527 0.001 0.000 0.299 90 F C 1.948 177.626 175.800 -0.202 0.000 1.103 90 F CA 2.109 60.045 58.000 -0.107 0.000 1.228 90 F CB -0.342 38.619 39.000 -0.064 0.000 0.984 90 F HN 0.191 nan 8.300 nan 0.000 0.477 91 D N -0.539 119.673 120.400 -0.313 0.000 2.123 91 D HA -0.232 4.408 4.640 0.000 0.000 0.196 91 D C 2.119 178.056 176.300 -0.606 0.000 0.992 91 D CA 1.933 55.599 54.000 -0.557 0.000 0.833 91 D CB -0.738 39.675 40.800 -0.646 0.000 0.954 91 D HN 0.411 nan 8.370 nan 0.000 0.455 92 Y N 0.560 120.710 120.300 -0.251 0.000 2.395 92 Y HA -0.029 4.521 4.550 -0.000 0.000 0.293 92 Y C 2.512 178.217 175.900 -0.325 0.000 1.123 92 Y CA 0.019 57.966 58.100 -0.254 0.000 1.227 92 Y CB -0.652 37.681 38.460 -0.213 0.000 1.012 92 Y HN -0.181 nan 8.280 nan 0.000 0.552 93 V N -1.398 118.315 119.914 -0.336 0.000 2.307 93 V HA -0.297 3.823 4.120 0.000 0.000 0.245 93 V C 2.232 178.154 176.094 -0.287 0.000 1.045 93 V CA 1.768 63.874 62.300 -0.324 0.000 1.024 93 V CB -0.829 30.781 31.823 -0.355 0.000 0.651 93 V HN 0.516 nan 8.190 nan 0.000 0.449 94 C N -0.203 118.850 119.300 -0.412 0.000 2.435 94 C HA -0.115 4.345 4.460 0.000 0.000 0.279 94 C C 2.489 177.333 174.990 -0.242 0.000 1.321 94 C CA 0.479 59.271 59.018 -0.377 0.000 1.752 94 C CB -1.027 26.358 27.740 -0.592 0.000 1.959 94 C HN 0.586 nan 8.230 nan 0.000 0.500 95 D N 1.186 121.454 120.400 -0.220 0.000 2.097 95 D HA -0.096 4.544 4.640 0.000 0.000 0.195 95 D C 2.333 178.582 176.300 -0.086 0.000 0.989 95 D CA 1.840 55.765 54.000 -0.125 0.000 0.827 95 D CB -0.497 40.261 40.800 -0.071 0.000 0.966 95 D HN 0.481 nan 8.370 nan 0.000 0.456 96 A N 0.537 123.305 122.820 -0.086 0.000 1.902 96 A HA -0.133 4.187 4.320 0.000 0.000 0.217 96 A C 2.559 180.103 177.584 -0.066 0.000 1.181 96 A CA 1.304 53.302 52.037 -0.065 0.000 0.623 96 A CB -0.726 18.235 19.000 -0.065 0.000 0.818 96 A HN 0.148 nan 8.150 nan 0.000 0.443 97 V N -0.303 119.558 119.914 -0.087 0.000 2.261 97 V HA -0.240 3.880 4.120 0.000 0.000 0.246 97 V C 2.743 178.800 176.094 -0.061 0.000 1.047 97 V CA 2.504 64.760 62.300 -0.073 0.000 1.015 97 V CB -1.416 30.354 31.823 -0.089 0.000 0.642 97 V HN 0.599 nan 8.190 nan 0.000 0.446 98 T N -0.344 114.167 114.554 -0.073 0.000 2.607 98 T HA -0.319 4.031 4.350 0.000 0.000 0.267 98 T C 1.956 176.631 174.700 -0.042 0.000 1.049 98 T CA 2.099 64.165 62.100 -0.058 0.000 1.162 98 T CB -0.340 68.487 68.868 -0.068 0.000 0.863 98 T HN 0.545 nan 8.240 nan 0.000 0.424 99 Q N 0.100 119.876 119.800 -0.041 0.000 2.096 99 Q HA -0.048 4.292 4.340 0.000 0.000 0.204 99 Q C 2.751 178.737 176.000 -0.024 0.000 0.982 99 Q CA 1.439 57.225 55.803 -0.029 0.000 0.850 99 Q CB -0.510 28.212 28.738 -0.026 0.000 0.901 99 Q HN 0.616 nan 8.270 nan 0.000 0.422 100 G N 0.787 109.570 108.800 -0.027 0.000 2.414 100 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 100 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 100 G C 1.391 176.280 174.900 -0.018 0.000 1.188 100 G CA 0.527 45.615 45.100 -0.022 0.000 0.783 100 G HN 0.166 nan 8.290 nan 0.000 0.537 101 L N 0.467 121.677 121.223 -0.021 0.000 2.093 101 L HA -0.058 4.282 4.340 0.000 0.000 0.208 101 L C 3.166 180.028 176.870 -0.013 0.000 1.085 101 L CA 1.470 56.299 54.840 -0.017 0.000 0.755 101 L CB -0.833 41.214 42.059 -0.020 0.000 0.904 101 L HN 0.180 nan 8.230 nan 0.000 0.435 102 T N -0.770 113.774 114.554 -0.016 0.000 2.746 102 T HA -0.213 4.137 4.350 0.000 0.000 0.267 102 T C 2.001 176.696 174.700 -0.009 0.000 1.039 102 T CA 1.276 63.369 62.100 -0.012 0.000 1.142 102 T CB -0.195 68.664 68.868 -0.015 0.000 0.866 102 T HN 0.275 nan 8.240 nan 0.000 0.444 103 R N 0.702 121.197 120.500 -0.009 0.000 2.073 103 R HA -0.070 4.270 4.340 0.000 0.000 0.234 103 R C 2.356 178.654 176.300 -0.003 0.000 1.134 103 R CA 1.245 57.341 56.100 -0.006 0.000 0.952 103 R CB -0.607 29.689 30.300 -0.007 0.000 0.850 103 R HN 0.215 nan 8.270 nan 0.000 0.433 104 V N 1.402 121.314 119.914 -0.004 0.000 2.332 104 V HA -0.295 3.825 4.120 0.000 0.000 0.248 104 V C 2.541 178.636 176.094 0.003 0.000 1.055 104 V CA 2.180 64.480 62.300 -0.000 0.000 1.038 104 V CB -0.561 31.261 31.823 -0.001 0.000 0.651 104 V HN 0.645 nan 8.190 nan 0.000 0.450 105 S N 0.081 115.781 115.700 0.001 0.000 2.370 105 S HA -0.170 4.300 4.470 0.000 0.000 0.226 105 S C 1.945 176.548 174.600 0.005 0.000 1.033 105 S CA 1.750 59.952 58.200 0.003 0.000 1.011 105 S CB -0.616 62.585 63.200 0.000 0.000 0.852 105 S HN 0.525 nan 8.310 nan 0.000 0.457 106 L N 1.039 122.264 121.223 0.002 0.000 2.179 106 L HA 0.018 4.358 4.340 0.000 0.000 0.208 106 L C 2.354 179.227 176.870 0.004 0.000 1.096 106 L CA 1.095 55.937 54.840 0.003 0.000 0.779 106 L CB -0.628 41.432 42.059 0.000 0.000 0.922 106 L HN 0.213 nan 8.230 nan 0.000 0.443 107 D N 0.028 120.430 120.400 0.004 0.000 2.117 107 D HA -0.156 4.484 4.640 0.000 0.000 0.197 107 D C 2.262 178.566 176.300 0.007 0.000 0.987 107 D CA 1.855 55.857 54.000 0.005 0.000 0.829 107 D CB 0.006 40.809 40.800 0.004 0.000 0.961 107 D HN 0.307 nan 8.370 nan 0.000 0.460 108 S N -1.318 114.387 115.700 0.010 0.000 2.535 108 S HA 0.117 4.587 4.470 0.000 0.000 0.214 108 S C 0.664 175.272 174.600 0.014 0.000 0.980 108 S CA 0.132 58.340 58.200 0.014 0.000 0.907 108 S CB 0.333 63.544 63.200 0.018 0.000 0.790 108 S HN -0.018 nan 8.310 nan 0.000 0.510 109 S N 0.891 116.598 115.700 0.012 0.000 3.682 109 S HA -0.120 4.350 4.470 0.000 0.000 0.354 109 S C -0.130 174.480 174.600 0.016 0.000 1.034 109 S CA 0.938 59.145 58.200 0.012 0.000 1.084 109 S CB -2.256 60.952 63.200 0.012 0.000 0.903 109 S HN 0.768 nan 8.310 nan 0.000 0.470 110 T N 2.227 116.791 114.554 0.016 0.000 2.886 110 T HA 0.510 4.861 4.350 0.000 0.000 0.292 110 T C -2.907 171.803 174.700 0.015 0.000 1.012 110 T CA -1.530 60.582 62.100 0.020 0.000 0.982 110 T CB 1.949 70.835 68.868 0.029 0.000 1.018 110 T HN -0.192 nan 8.240 nan 0.000 0.451 111 P HA 0.201 nan 4.420 nan 0.000 0.266 111 P C -0.725 176.580 177.300 0.007 0.000 1.215 111 P CA -0.308 62.798 63.100 0.010 0.000 0.763 111 P CB 0.119 31.826 31.700 0.011 0.000 0.806 112 I N 2.966 123.537 120.570 0.002 0.000 2.388 112 I HA 0.337 4.507 4.170 0.000 0.000 0.281 112 I C 0.662 176.776 176.117 -0.005 0.000 1.046 112 I CA -1.389 59.909 61.300 -0.003 0.000 1.187 112 I CB 0.332 38.329 38.000 -0.005 0.000 1.351 112 I HN 0.256 nan 8.210 nan 0.000 0.472 113 A N 5.163 127.980 122.820 -0.005 0.000 2.440 113 A HA 0.224 4.545 4.320 0.000 0.000 0.251 113 A C 0.390 177.970 177.584 -0.007 0.000 1.089 113 A CA -0.267 51.768 52.037 -0.005 0.000 0.779 113 A CB -0.117 18.881 19.000 -0.003 0.000 1.022 113 A HN 0.761 nan 8.150 nan 0.000 0.492 114 N N 1.899 120.595 118.700 -0.007 0.000 2.558 114 N HA 0.412 5.152 4.740 0.000 0.000 0.233 114 N C 0.648 176.156 175.510 -0.003 0.000 1.038 114 N CA 0.256 53.301 53.050 -0.008 0.000 0.934 114 N CB 0.470 38.949 38.487 -0.013 0.000 1.175 114 N HN 0.641 nan 8.380 nan 0.000 0.512 115 G N 2.231 111.031 108.800 -0.000 0.000 3.820 115 G HA2 0.153 4.113 3.960 0.000 0.000 0.293 115 G HA3 0.153 4.113 3.960 0.000 0.000 0.293 115 G C -0.262 174.645 174.900 0.012 0.000 1.152 115 G CA -0.201 44.903 45.100 0.006 0.000 0.921 115 G HN 0.388 nan 8.290 nan 0.000 0.544 116 V N 2.301 122.219 119.914 0.007 0.000 2.368 116 V HA 0.258 4.378 4.120 0.000 0.000 0.266 116 V C 0.453 176.557 176.094 0.017 0.000 1.045 116 V CA -0.600 61.707 62.300 0.012 0.000 0.899 116 V CB 1.020 32.840 31.823 -0.005 0.000 1.006 116 V HN 0.223 nan 8.190 nan 0.000 0.470 117 L N 5.325 126.569 121.223 0.035 0.000 2.410 117 L HA 0.359 4.699 4.340 0.000 0.000 0.273 117 L C 0.686 177.601 176.870 0.075 0.000 1.152 117 L CA 0.116 54.983 54.840 0.045 0.000 0.855 117 L CB 0.876 42.960 42.059 0.041 0.000 1.129 117 L HN 0.781 nan 8.230 nan 0.000 0.463 118 T N -1.058 113.556 114.554 0.099 0.000 3.060 118 T HA 0.450 4.801 4.350 0.000 0.000 0.367 118 T C -0.106 174.768 174.700 0.290 0.000 1.229 118 T CA -0.733 61.501 62.100 0.225 0.000 1.104 118 T CB 0.831 69.756 68.868 0.095 0.000 1.083 118 T HN 0.662 nan 8.240 nan 0.000 0.524 119 T N 0.438 115.119 114.554 0.213 0.000 2.932 119 T HA 0.503 4.853 4.350 0.000 0.000 0.289 119 T C 0.741 175.310 174.700 -0.218 0.000 1.039 119 T CA -0.978 61.128 62.100 0.010 0.000 1.024 119 T CB 1.617 70.472 68.868 -0.021 0.000 1.090 119 T HN 0.196 nan 8.240 nan 0.000 0.496 120 N N 0.835 119.403 118.700 -0.219 0.000 2.250 120 N HA 0.075 4.815 4.740 0.000 0.000 0.181 120 N C 0.957 176.343 175.510 -0.208 0.000 1.017 120 N CA 1.155 54.029 53.050 -0.293 0.000 0.866 120 N CB -0.051 38.321 38.487 -0.192 0.000 0.985 120 N HN 0.945 nan 8.380 nan 0.000 0.429 121 T N -3.015 111.459 114.554 -0.134 0.000 2.887 121 T HA 0.319 4.670 4.350 0.000 0.000 0.292 121 T C 0.792 175.440 174.700 -0.087 0.000 1.087 121 T CA -0.806 61.237 62.100 -0.096 0.000 1.009 121 T CB 2.711 71.538 68.868 -0.067 0.000 1.203 121 T HN -0.055 nan 8.240 nan 0.000 0.518 122 E N 0.062 120.218 120.200 -0.074 0.000 2.106 122 E HA -0.176 4.174 4.350 0.000 0.000 0.192 122 E C 1.766 178.334 176.600 -0.053 0.000 0.984 122 E CA 1.264 57.617 56.400 -0.079 0.000 0.806 122 E CB 0.003 29.672 29.700 -0.053 0.000 0.750 122 E HN 0.811 nan 8.360 nan 0.000 0.458 123 E N 0.725 120.902 120.200 -0.039 0.000 2.097 123 E HA -0.264 4.086 4.350 0.000 0.000 0.196 123 E C 2.058 178.642 176.600 -0.027 0.000 1.000 123 E CA 1.890 58.274 56.400 -0.027 0.000 0.804 123 E CB -0.026 29.660 29.700 -0.024 0.000 0.740 123 E HN 0.313 nan 8.360 nan 0.000 0.454 124 Q N -0.525 119.255 119.800 -0.034 0.000 2.124 124 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 124 Q C 2.198 178.184 176.000 -0.022 0.000 0.977 124 Q CA 1.315 57.102 55.803 -0.027 0.000 0.850 124 Q CB -0.153 28.565 28.738 -0.033 0.000 0.901 124 Q HN 0.435 nan 8.270 nan 0.000 0.429 125 A N 0.669 123.469 122.820 -0.033 0.000 1.897 125 A HA -0.109 4.212 4.320 0.000 0.000 0.215 125 A C 2.036 179.611 177.584 -0.016 0.000 1.181 125 A CA 0.834 52.854 52.037 -0.028 0.000 0.620 125 A CB -0.534 18.429 19.000 -0.062 0.000 0.821 125 A HN 0.263 nan 8.150 nan 0.000 0.443 126 L N -0.523 120.689 121.223 -0.019 0.000 2.083 126 L HA -0.181 4.159 4.340 0.000 0.000 0.209 126 L C 2.140 179.008 176.870 -0.003 0.000 1.083 126 L CA 1.585 56.421 54.840 -0.007 0.000 0.752 126 L CB -0.467 41.587 42.059 -0.008 0.000 0.899 126 L HN 0.312 nan 8.230 nan 0.000 0.433 127 D N 0.002 120.398 120.400 -0.006 0.000 2.348 127 D HA -0.104 4.536 4.640 0.000 0.000 0.216 127 D C 1.732 178.031 176.300 -0.001 0.000 0.970 127 D CA 0.825 54.822 54.000 -0.004 0.000 0.889 127 D CB 0.235 41.031 40.800 -0.007 0.000 0.912 127 D HN 0.156 nan 8.370 nan 0.000 0.524 128 R N -1.112 119.388 120.500 0.001 0.000 2.543 128 R HA 0.409 4.749 4.340 0.000 0.000 0.323 128 R C 1.110 177.415 176.300 0.008 0.000 1.002 128 R CA 0.241 56.343 56.100 0.004 0.000 1.106 128 R CB 0.998 31.301 30.300 0.005 0.000 1.280 128 R HN -0.025 nan 8.270 nan 0.000 0.549 129 A N 0.150 122.975 122.820 0.008 0.000 2.169 129 A HA 0.323 4.643 4.320 0.000 0.000 0.210 129 A C 1.300 178.891 177.584 0.011 0.000 1.168 129 A CA 0.690 52.734 52.037 0.013 0.000 0.813 129 A CB 0.280 19.289 19.000 0.016 0.000 0.861 129 A HN 0.312 nan 8.150 nan 0.000 0.481 130 G N -0.564 108.241 108.800 0.008 0.000 2.165 130 G HA2 -0.162 3.798 3.960 0.000 0.000 0.226 130 G HA3 -0.162 3.798 3.960 0.000 0.000 0.226 130 G C -0.039 174.865 174.900 0.007 0.000 1.035 130 G CA 0.168 45.272 45.100 0.007 0.000 0.744 130 G HN 0.394 nan 8.290 nan 0.000 0.501 131 L N -0.410 120.817 121.223 0.007 0.000 2.466 131 L HA 0.350 4.690 4.340 0.000 0.000 0.257 131 L C 0.065 176.938 176.870 0.005 0.000 1.189 131 L CA -1.697 53.147 54.840 0.006 0.000 0.813 131 L CB 0.261 42.324 42.059 0.007 0.000 1.118 131 L HN -0.070 nan 8.230 nan 0.000 0.471 132 P HA -0.256 nan 4.420 nan 0.000 0.222 132 P C 1.042 178.344 177.300 0.002 0.000 1.159 132 P CA 2.146 65.248 63.100 0.003 0.000 0.920 132 P CB -0.226 31.476 31.700 0.003 0.000 0.793 133 T N -5.745 108.811 114.554 0.002 0.000 3.105 133 T HA 0.235 4.585 4.350 0.000 0.000 0.253 133 T C 0.634 175.334 174.700 0.000 0.000 1.047 133 T CA -0.356 61.744 62.100 0.001 0.000 0.944 133 T CB -0.495 68.373 68.868 0.000 0.000 1.016 133 T HN -0.101 nan 8.240 nan 0.000 0.544 134 S N 1.139 116.839 115.700 0.001 0.000 2.576 134 S HA 0.593 5.063 4.470 0.000 0.000 0.276 134 S C 1.629 176.230 174.600 0.001 0.000 1.339 134 S CA -0.240 57.960 58.200 0.001 0.000 1.039 134 S CB 1.121 64.322 63.200 0.002 0.000 0.902 134 S HN 0.552 nan 8.310 nan 0.000 0.516 135 A N 1.910 124.730 122.820 -0.000 0.000 1.929 135 A HA 0.041 4.361 4.320 0.000 0.000 0.216 135 A C 0.819 178.403 177.584 0.001 0.000 1.176 135 A CA 0.854 52.891 52.037 -0.000 0.000 0.628 135 A CB -0.256 18.744 19.000 -0.001 0.000 0.816 135 A HN 0.892 nan 8.150 nan 0.000 0.444 136 E N -1.835 118.366 120.200 0.002 0.000 2.446 136 E HA 0.504 4.854 4.350 0.000 0.000 0.276 136 E C -2.033 174.569 176.600 0.004 0.000 0.969 136 E CA -0.926 55.475 56.400 0.003 0.000 0.800 136 E CB 1.095 30.796 29.700 0.003 0.000 1.341 136 E HN -0.072 nan 8.360 nan 0.000 0.460 137 D N 0.506 120.909 120.400 0.005 0.000 2.440 137 D HA 0.174 4.814 4.640 0.000 0.000 0.252 137 D C 0.023 176.327 176.300 0.007 0.000 1.180 137 D CA -0.508 53.495 54.000 0.006 0.000 0.894 137 D CB 1.250 42.054 40.800 0.006 0.000 1.111 137 D HN 0.320 nan 8.370 nan 0.000 0.544 138 K N 1.651 122.056 120.400 0.008 0.000 2.288 138 K HA 0.035 4.355 4.320 0.000 0.000 0.201 138 K C 1.697 178.302 176.600 0.008 0.000 1.048 138 K CA 0.504 56.796 56.287 0.008 0.000 0.956 138 K CB 0.122 32.628 32.500 0.010 0.000 0.746 138 K HN 0.497 nan 8.250 nan 0.000 0.461 139 G N 1.320 110.126 108.800 0.010 0.000 2.402 139 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 139 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 139 G C 1.691 176.595 174.900 0.006 0.000 1.162 139 G CA 0.956 46.062 45.100 0.009 0.000 0.777 139 G HN 0.340 nan 8.290 nan 0.000 0.539 140 A N 0.501 123.325 122.820 0.006 0.000 1.873 140 A HA -0.061 4.259 4.320 0.000 0.000 0.215 140 A C 2.325 179.911 177.584 0.004 0.000 1.186 140 A CA 1.899 53.939 52.037 0.005 0.000 0.616 140 A CB -0.482 18.521 19.000 0.005 0.000 0.823 140 A HN 0.426 nan 8.150 nan 0.000 0.442 141 Q N -0.628 119.175 119.800 0.004 0.000 2.096 141 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 141 Q C 2.399 178.401 176.000 0.003 0.000 0.982 141 Q CA 1.547 57.352 55.803 0.003 0.000 0.850 141 Q CB -0.403 28.337 28.738 0.004 0.000 0.901 141 Q HN 0.688 nan 8.270 nan 0.000 0.422 142 A N 0.273 123.095 122.820 0.003 0.000 1.930 142 A HA -0.152 4.168 4.320 0.000 0.000 0.217 142 A C 2.181 179.766 177.584 0.001 0.000 1.175 142 A CA 1.749 53.786 52.037 0.001 0.000 0.627 142 A CB -0.641 18.360 19.000 0.001 0.000 0.815 142 A HN 0.319 nan 8.150 nan 0.000 0.443 143 T N -0.400 114.155 114.554 0.001 0.000 2.812 143 T HA -0.069 4.281 4.350 0.000 0.000 0.264 143 T C 1.890 176.592 174.700 0.003 0.000 1.042 143 T CA 1.338 63.439 62.100 0.001 0.000 1.140 143 T CB -0.381 68.488 68.868 0.002 0.000 0.870 143 T HN 0.158 nan 8.240 nan 0.000 0.445 144 V N 2.087 122.003 119.914 0.003 0.000 2.287 144 V HA -0.228 3.892 4.120 0.000 0.000 0.248 144 V C 2.952 179.048 176.094 0.003 0.000 1.053 144 V CA 1.865 64.167 62.300 0.003 0.000 1.027 144 V CB -1.336 30.489 31.823 0.003 0.000 0.646 144 V HN 0.538 nan 8.190 nan 0.000 0.447 145 A N -0.023 122.799 122.820 0.003 0.000 1.883 145 A HA -0.163 4.157 4.320 0.000 0.000 0.217 145 A C 2.429 180.015 177.584 0.003 0.000 1.186 145 A CA 2.421 54.460 52.037 0.003 0.000 0.624 145 A CB -0.882 18.119 19.000 0.002 0.000 0.822 145 A HN 0.605 nan 8.150 nan 0.000 0.444 146 A N -0.399 122.423 122.820 0.003 0.000 1.873 146 A HA 0.002 4.322 4.320 0.000 0.000 0.215 146 A C 2.192 179.781 177.584 0.008 0.000 1.186 146 A CA 1.473 53.513 52.037 0.005 0.000 0.616 146 A CB -0.585 18.416 19.000 0.003 0.000 0.823 146 A HN 0.472 nan 8.150 nan 0.000 0.442 147 L N -0.872 120.355 121.223 0.007 0.000 2.056 147 L HA -0.153 4.187 4.340 0.000 0.000 0.207 147 L C 3.103 179.976 176.870 0.006 0.000 1.078 147 L CA 1.037 55.882 54.840 0.008 0.000 0.749 147 L CB -0.645 41.418 42.059 0.007 0.000 0.901 147 L HN 0.432 nan 8.230 nan 0.000 0.433 148 A N -0.085 122.738 122.820 0.005 0.000 1.902 148 A HA -0.183 4.137 4.320 0.000 0.000 0.217 148 A C 2.356 179.943 177.584 0.005 0.000 1.181 148 A CA 2.309 54.349 52.037 0.004 0.000 0.623 148 A CB -0.870 18.132 19.000 0.004 0.000 0.818 148 A HN 0.413 nan 8.150 nan 0.000 0.443 149 T N 0.246 114.803 114.554 0.006 0.000 2.821 149 T HA 0.068 4.418 4.350 0.000 0.000 0.267 149 T C 2.200 176.906 174.700 0.010 0.000 1.046 149 T CA 1.316 63.421 62.100 0.008 0.000 1.139 149 T CB -0.401 68.471 68.868 0.008 0.000 0.871 149 T HN 0.574 nan 8.240 nan 0.000 0.454 150 A N 1.292 124.118 122.820 0.010 0.000 1.902 150 A HA 0.055 4.375 4.320 0.000 0.000 0.217 150 A C 2.287 179.874 177.584 0.005 0.000 1.181 150 A CA 1.107 53.151 52.037 0.011 0.000 0.623 150 A CB -0.815 18.194 19.000 0.015 0.000 0.818 150 A HN 0.459 nan 8.150 nan 0.000 0.443 151 L N -0.997 120.227 121.223 0.001 0.000 2.109 151 L HA -0.125 4.215 4.340 0.000 0.000 0.207 151 L C 2.777 179.645 176.870 -0.003 0.000 1.086 151 L CA 1.605 56.440 54.840 -0.008 0.000 0.760 151 L CB -0.695 41.358 42.059 -0.008 0.000 0.910 151 L HN 0.327 nan 8.230 nan 0.000 0.437 152 T N 0.224 114.782 114.554 0.006 0.000 2.708 152 T HA -0.162 4.188 4.350 0.000 0.000 0.266 152 T C 1.938 176.652 174.700 0.023 0.000 1.037 152 T CA 1.262 63.370 62.100 0.014 0.000 1.146 152 T CB -0.211 68.664 68.868 0.013 0.000 0.865 152 T HN 0.182 nan 8.240 nan 0.000 0.435 153 L N 0.407 121.642 121.223 0.020 0.000 2.141 153 L HA -0.021 4.319 4.340 0.000 0.000 0.209 153 L C 2.863 179.756 176.870 0.038 0.000 1.094 153 L CA 1.076 55.933 54.840 0.028 0.000 0.763 153 L CB -0.449 41.623 42.059 0.022 0.000 0.908 153 L HN 0.149 nan 8.230 nan 0.000 0.437 154 R N 0.114 120.626 120.500 0.020 0.000 2.081 154 R HA -0.171 4.169 4.340 0.000 0.000 0.235 154 R C 2.088 178.400 176.300 0.020 0.000 1.131 154 R CA 1.344 57.444 56.100 0.001 0.000 0.960 154 R CB 0.048 30.320 30.300 -0.045 0.000 0.856 154 R HN 0.299 nan 8.270 nan 0.000 0.436 155 E N 0.478 120.702 120.200 0.040 0.000 2.152 155 E HA -0.113 4.237 4.350 0.000 0.000 0.192 155 E C 2.020 178.766 176.600 0.244 0.000 0.983 155 E CA 0.712 57.196 56.400 0.140 0.000 0.818 155 E CB -0.001 29.740 29.700 0.068 0.000 0.758 155 E HN 0.410 nan 8.360 nan 0.000 0.467 156 L N 0.068 121.368 121.223 0.129 0.000 2.240 156 L HA -0.010 4.330 4.340 0.000 0.000 0.211 156 L C 1.500 178.416 176.870 0.076 0.000 1.106 156 L CA 0.475 55.364 54.840 0.083 0.000 0.793 156 L CB 0.043 42.130 42.059 0.047 0.000 0.927 156 L HN -0.092 nan 8.230 nan 0.000 0.446 157 R N -0.335 120.236 120.500 0.118 0.000 2.531 157 R HA 0.499 4.839 4.340 0.000 0.000 0.260 157 R C 0.180 176.552 176.300 0.120 0.000 1.144 157 R CA -0.399 55.758 56.100 0.095 0.000 1.171 157 R CB 0.462 30.811 30.300 0.082 0.000 1.199 157 R HN 0.011 nan 8.270 nan 0.000 0.594 158 A N 2.189 125.048 122.820 0.066 0.000 2.522 158 A HA 0.091 4.411 4.320 0.000 0.000 0.256 158 A C -0.581 177.070 177.584 0.111 0.000 1.086 158 A CA 0.432 52.478 52.037 0.016 0.000 0.763 158 A CB -0.312 18.695 19.000 0.012 0.000 1.024 158 A HN 0.856 nan 8.150 nan 0.000 0.502 159 H N 0.844 119.914 119.070 -0.000 0.000 3.288 159 H HA 0.448 5.004 4.556 -0.000 0.000 0.337 159 H C -0.454 174.874 175.328 -0.000 0.000 1.363 159 H CA -0.159 55.889 56.048 -0.000 0.000 1.641 159 H CB -0.408 29.354 29.762 -0.000 0.000 2.077 159 H HN 1.977 nan 8.280 nan 0.000 0.522 160 S N 0.000 115.683 115.700 -0.028 0.000 2.498 160 S HA 0.000 4.470 4.470 0.000 0.000 0.327 160 S CA 0.000 58.215 58.200 0.024 0.000 1.107 160 S CB 0.000 63.239 63.200 0.065 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517