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 1w19_1_C DATA FIRST_RESID 15 DATA SEQUENCE ASGVRLAIVA SSWHGKICDA LLDGARKVAA GCGLDDPTVV RVLGAIEIPV DATA SEQUENCE VAQELARNHD AVVALGVVIR GQTPHFDYVC DAVTQGLTRV SLDSSTPIAN DATA SEQUENCE GVLTTNTEEQ ALDRAGLPTS AEDKGAQATV AALATALTLR ELRAHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.583 177.584 -0.001 0.000 1.274 15 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 15 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 16 S N 0.014 115.713 115.700 -0.002 0.000 2.420 16 S HA -0.046 4.420 4.470 -0.007 0.000 0.237 16 S C 1.725 176.326 174.600 0.001 0.000 1.023 16 S CA 1.874 60.074 58.200 0.001 0.000 0.991 16 S CB -0.750 62.450 63.200 -0.001 0.000 0.792 16 S HN 1.342 nan 8.310 nan 0.000 0.488 17 G N 0.761 109.559 108.800 -0.003 0.000 2.920 17 G HA2 0.278 4.234 3.960 -0.007 0.000 0.208 17 G HA3 0.278 4.234 3.960 -0.007 0.000 0.208 17 G C 0.340 175.240 174.900 -0.001 0.000 1.159 17 G CA 0.363 45.461 45.100 -0.005 0.000 0.784 17 G HN 0.640 nan 8.290 nan 0.000 0.535 18 V N 0.100 120.017 119.914 0.005 0.000 2.546 18 V HA 0.558 4.674 4.120 -0.007 0.000 0.284 18 V C -0.289 175.824 176.094 0.031 0.000 1.050 18 V CA -1.244 61.064 62.300 0.014 0.000 0.981 18 V CB 0.926 32.758 31.823 0.014 0.000 0.990 18 V HN 0.256 nan 8.190 nan 0.000 0.474 19 R N 5.592 126.116 120.500 0.041 0.000 2.205 19 R HA 0.510 4.846 4.340 -0.007 0.000 0.342 19 R C -0.840 175.566 176.300 0.178 0.000 1.058 19 R CA -0.490 55.656 56.100 0.077 0.000 0.904 19 R CB 1.056 31.351 30.300 -0.009 0.000 1.089 19 R HN 0.705 nan 8.270 nan 0.000 0.471 20 L N 2.378 123.706 121.223 0.175 0.000 2.317 20 L HA 0.652 4.988 4.340 -0.007 0.000 0.281 20 L C -0.768 176.130 176.870 0.047 0.000 1.024 20 L CA -0.275 54.630 54.840 0.109 0.000 0.810 20 L CB 1.688 43.774 42.059 0.046 0.000 1.240 20 L HN 0.690 nan 8.230 nan 0.000 0.427 21 A N 5.895 128.615 122.820 -0.166 0.000 2.365 21 A HA 0.842 5.158 4.320 -0.007 0.000 0.318 21 A C -1.035 176.445 177.584 -0.173 0.000 1.091 21 A CA -0.495 51.324 52.037 -0.365 0.000 0.763 21 A CB 0.900 19.383 19.000 -0.860 0.000 1.248 21 A HN 0.658 nan 8.150 nan 0.000 0.442 22 I N 1.843 122.337 120.570 -0.126 0.000 2.447 22 I HA 0.440 4.606 4.170 -0.007 0.000 0.287 22 I C -0.714 175.366 176.117 -0.062 0.000 1.023 22 I CA -0.865 60.393 61.300 -0.070 0.000 1.083 22 I CB 2.034 40.012 38.000 -0.038 0.000 1.245 22 I HN 0.392 nan 8.210 nan 0.000 0.434 23 V N 6.501 126.385 119.914 -0.049 0.000 2.409 23 V HA 0.873 4.989 4.120 -0.007 0.000 0.291 23 V C -0.416 175.671 176.094 -0.011 0.000 1.020 23 V CA -0.086 62.196 62.300 -0.031 0.000 0.848 23 V CB 1.370 33.172 31.823 -0.035 0.000 0.990 23 V HN 0.802 nan 8.190 nan 0.000 0.430 24 A N 5.265 128.086 122.820 0.002 0.000 2.343 24 A HA 0.852 5.168 4.320 -0.007 0.000 0.316 24 A C 0.175 177.780 177.584 0.036 0.000 1.104 24 A CA -0.099 51.950 52.037 0.019 0.000 0.768 24 A CB 1.571 20.584 19.000 0.022 0.000 1.213 24 A HN 1.376 nan 8.150 nan 0.000 0.456 25 S N 1.359 117.090 115.700 0.052 0.000 2.634 25 S HA 0.477 4.943 4.470 -0.007 0.000 0.261 25 S C 0.606 175.273 174.600 0.113 0.000 1.271 25 S CA 0.228 58.478 58.200 0.085 0.000 0.985 25 S CB 1.068 64.321 63.200 0.089 0.000 0.968 25 S HN 0.756 nan 8.310 nan 0.000 0.568 26 S N -1.805 113.990 115.700 0.158 0.000 2.666 26 S HA 0.202 4.668 4.470 -0.007 0.000 0.239 26 S C -0.624 174.053 174.600 0.129 0.000 1.031 26 S CA -0.584 57.688 58.200 0.119 0.000 1.015 26 S CB -0.192 63.048 63.200 0.066 0.000 0.981 26 S HN 0.690 nan 8.310 nan 0.000 0.547 27 W N 4.599 125.888 121.300 -0.019 0.000 2.322 27 W HA 0.249 4.905 4.660 -0.006 0.000 0.328 27 W C 0.485 176.964 176.519 -0.067 0.000 1.395 27 W CA 0.920 58.202 57.345 -0.104 0.000 1.267 27 W CB -0.233 29.179 29.460 -0.081 0.000 1.259 27 W HN 0.384 nan 8.180 nan 0.000 0.560 28 H N 1.822 120.967 119.070 0.125 0.000 2.882 28 H HA -0.152 4.400 4.556 -0.006 0.000 0.340 28 H C 1.244 176.607 175.328 0.057 0.000 1.195 28 H CA 0.670 56.770 56.048 0.087 0.000 1.152 28 H CB -1.445 28.400 29.762 0.139 0.000 1.590 28 H HN 0.809 nan 8.280 nan 0.000 0.421 29 G N 1.083 109.920 108.800 0.062 0.000 2.418 29 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.217 29 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.217 29 G C 1.607 176.539 174.900 0.054 0.000 1.158 29 G CA 0.985 46.112 45.100 0.044 0.000 0.771 29 G HN 0.526 nan 8.290 nan 0.000 0.545 30 K N 0.266 120.698 120.400 0.053 0.000 2.097 30 K HA -0.012 4.304 4.320 -0.007 0.000 0.206 30 K C 2.372 179.004 176.600 0.053 0.000 1.049 30 K CA 1.146 57.459 56.287 0.044 0.000 0.933 30 K CB -0.264 32.258 32.500 0.038 0.000 0.717 30 K HN 0.395 nan 8.250 nan 0.000 0.442 31 I N 0.685 121.302 120.570 0.079 0.000 2.286 31 I HA -0.278 3.888 4.170 -0.007 0.000 0.245 31 I C 2.421 178.578 176.117 0.067 0.000 1.104 31 I CA 0.652 61.993 61.300 0.068 0.000 1.397 31 I CB -0.432 37.612 38.000 0.073 0.000 1.072 31 I HN 0.307 nan 8.210 nan 0.000 0.417 32 C N 0.973 120.326 119.300 0.088 0.000 2.429 32 C HA -0.167 4.289 4.460 -0.007 0.000 0.277 32 C C 2.432 177.452 174.990 0.049 0.000 1.262 32 C CA 0.817 59.880 59.018 0.075 0.000 1.733 32 C CB -1.016 26.779 27.740 0.092 0.000 2.010 32 C HN 0.520 nan 8.230 nan 0.000 0.483 33 D N 0.898 121.324 120.400 0.043 0.000 2.144 33 D HA -0.054 4.582 4.640 -0.007 0.000 0.200 33 D C 2.288 178.603 176.300 0.024 0.000 0.978 33 D CA 1.587 55.605 54.000 0.029 0.000 0.833 33 D CB -0.486 40.329 40.800 0.024 0.000 0.961 33 D HN 0.503 nan 8.370 nan 0.000 0.470 34 A N 0.678 123.514 122.820 0.026 0.000 1.902 34 A HA -0.114 4.202 4.320 -0.007 0.000 0.217 34 A C 2.367 179.962 177.584 0.019 0.000 1.181 34 A CA 0.886 52.936 52.037 0.021 0.000 0.623 34 A CB -0.796 18.217 19.000 0.021 0.000 0.818 34 A HN 0.208 nan 8.150 nan 0.000 0.443 35 L N -1.034 120.203 121.223 0.023 0.000 2.079 35 L HA -0.183 4.153 4.340 -0.007 0.000 0.210 35 L C 2.521 179.400 176.870 0.015 0.000 1.081 35 L CA 1.126 55.978 54.840 0.019 0.000 0.752 35 L CB -0.577 41.496 42.059 0.023 0.000 0.896 35 L HN 0.446 nan 8.230 nan 0.000 0.433 36 L N 0.217 121.450 121.223 0.017 0.000 2.093 36 L HA -0.197 4.139 4.340 -0.007 0.000 0.208 36 L C 1.994 178.869 176.870 0.009 0.000 1.085 36 L CA 1.888 56.736 54.840 0.012 0.000 0.755 36 L CB -0.595 41.472 42.059 0.014 0.000 0.904 36 L HN 0.225 nan 8.230 nan 0.000 0.435 37 D N -1.015 119.391 120.400 0.011 0.000 2.117 37 D HA -0.134 4.502 4.640 -0.007 0.000 0.197 37 D C 2.166 178.471 176.300 0.007 0.000 0.987 37 D CA 1.387 55.393 54.000 0.009 0.000 0.829 37 D CB -0.322 40.484 40.800 0.010 0.000 0.961 37 D HN 0.388 nan 8.370 nan 0.000 0.460 38 G N -0.031 108.773 108.800 0.008 0.000 2.402 38 G HA2 -0.144 3.812 3.960 -0.007 0.000 0.216 38 G HA3 -0.144 3.812 3.960 -0.007 0.000 0.216 38 G C 1.708 176.611 174.900 0.005 0.000 1.162 38 G CA 1.006 46.110 45.100 0.006 0.000 0.777 38 G HN 0.417 nan 8.290 nan 0.000 0.539 39 A N 0.770 123.593 122.820 0.005 0.000 1.877 39 A HA 0.015 4.331 4.320 -0.007 0.000 0.216 39 A C 2.427 180.013 177.584 0.003 0.000 1.186 39 A CA 1.584 53.622 52.037 0.002 0.000 0.620 39 A CB -0.395 18.605 19.000 0.000 0.000 0.822 39 A HN 0.331 nan 8.150 nan 0.000 0.443 40 R N -0.344 120.158 120.500 0.004 0.000 2.081 40 R HA -0.109 4.227 4.340 -0.007 0.000 0.235 40 R C 2.233 178.536 176.300 0.005 0.000 1.131 40 R CA 1.689 57.791 56.100 0.004 0.000 0.960 40 R CB -0.257 30.046 30.300 0.005 0.000 0.856 40 R HN 0.506 nan 8.270 nan 0.000 0.436 41 K N 0.055 120.457 120.400 0.005 0.000 2.057 41 K HA -0.098 4.218 4.320 -0.007 0.000 0.207 41 K C 2.063 178.665 176.600 0.004 0.000 1.049 41 K CA 1.251 57.541 56.287 0.004 0.000 0.931 41 K CB -0.093 32.410 32.500 0.004 0.000 0.714 41 K HN -0.011 nan 8.250 nan 0.000 0.440 42 V N 1.353 121.269 119.914 0.004 0.000 2.295 42 V HA -0.284 3.832 4.120 -0.007 0.000 0.246 42 V C 2.332 178.428 176.094 0.004 0.000 1.049 42 V CA 2.130 64.432 62.300 0.003 0.000 1.024 42 V CB -0.649 31.176 31.823 0.003 0.000 0.648 42 V HN 0.383 nan 8.190 nan 0.000 0.447 43 A N -0.156 122.667 122.820 0.005 0.000 1.902 43 A HA -0.111 4.205 4.320 -0.007 0.000 0.217 43 A C 2.409 179.997 177.584 0.007 0.000 1.181 43 A CA 2.082 54.123 52.037 0.007 0.000 0.623 43 A CB -0.795 18.210 19.000 0.008 0.000 0.818 43 A HN 0.580 nan 8.150 nan 0.000 0.443 44 A N -0.520 122.304 122.820 0.006 0.000 1.933 44 A HA 0.139 4.455 4.320 -0.007 0.000 0.218 44 A C 2.374 179.961 177.584 0.005 0.000 1.175 44 A CA 1.821 53.862 52.037 0.006 0.000 0.628 44 A CB -1.311 17.693 19.000 0.006 0.000 0.814 44 A HN 0.739 nan 8.150 nan 0.000 0.444 45 G N -1.103 107.700 108.800 0.004 0.000 2.432 45 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.219 45 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.219 45 G C 1.183 176.085 174.900 0.003 0.000 1.135 45 G CA 1.356 46.458 45.100 0.003 0.000 0.767 45 G HN 0.546 nan 8.290 nan 0.000 0.550 46 C N 0.764 120.066 119.300 0.003 0.000 2.625 46 C HA 0.555 5.011 4.460 -0.007 0.000 0.285 46 C C 1.948 176.940 174.990 0.003 0.000 1.279 46 C CA -0.421 58.598 59.018 0.002 0.000 1.698 46 C CB -1.026 26.715 27.740 0.003 0.000 1.821 46 C HN 0.788 nan 8.230 nan 0.000 0.600 47 G N 1.094 109.896 108.800 0.004 0.000 2.147 47 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.244 47 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.244 47 G C -0.019 174.884 174.900 0.006 0.000 1.005 47 G CA -0.283 44.819 45.100 0.004 0.000 0.713 47 G HN 0.569 nan 8.290 nan 0.000 0.515 48 L N 0.621 121.849 121.223 0.008 0.000 2.380 48 L HA 0.231 4.567 4.340 -0.007 0.000 0.273 48 L C 0.294 177.172 176.870 0.013 0.000 1.138 48 L CA -0.674 54.173 54.840 0.012 0.000 0.832 48 L CB 0.415 42.483 42.059 0.016 0.000 1.124 48 L HN 0.054 nan 8.230 nan 0.000 0.454 49 D N 3.110 123.519 120.400 0.015 0.000 2.520 49 D HA -0.100 4.536 4.640 -0.007 0.000 0.243 49 D C 0.258 176.572 176.300 0.024 0.000 1.160 49 D CA 0.414 54.425 54.000 0.017 0.000 0.877 49 D CB 0.175 40.985 40.800 0.017 0.000 1.150 49 D HN 0.388 nan 8.370 nan 0.000 0.494 50 D N 2.800 123.213 120.400 0.021 0.000 8.176 50 D HA -0.129 4.507 4.640 -0.007 0.000 0.129 50 D C -1.901 174.421 176.300 0.036 0.000 1.240 50 D CA -0.209 53.805 54.000 0.024 0.000 0.870 50 D CB 0.354 41.167 40.800 0.022 0.000 1.709 50 D HN 0.209 nan 8.370 nan 0.000 0.979 51 P HA 0.028 nan 4.420 nan 0.000 0.272 51 P C -0.399 176.922 177.300 0.035 0.000 1.223 51 P CA -0.272 62.851 63.100 0.038 0.000 0.784 51 P CB 0.560 32.268 31.700 0.014 0.000 0.923 52 T N 1.576 116.156 114.554 0.043 0.000 2.779 52 T HA 0.259 4.605 4.350 -0.007 0.000 0.296 52 T C 0.139 174.811 174.700 -0.046 0.000 0.938 52 T CA -0.044 62.069 62.100 0.021 0.000 1.119 52 T CB -0.057 68.850 68.868 0.064 0.000 0.891 52 T HN 0.094 nan 8.240 nan 0.000 0.526 53 V N 5.038 124.940 119.914 -0.019 0.000 2.487 53 V HA 0.548 4.664 4.120 -0.007 0.000 0.298 53 V C -0.200 175.885 176.094 -0.016 0.000 1.028 53 V CA -0.718 61.568 62.300 -0.024 0.000 0.860 53 V CB 1.860 33.678 31.823 -0.009 0.000 0.991 53 V HN 0.672 nan 8.190 nan 0.000 0.427 54 V N 5.119 125.020 119.914 -0.022 0.000 2.735 54 V HA 0.680 4.796 4.120 -0.007 0.000 0.310 54 V C -0.468 175.625 176.094 -0.002 0.000 1.061 54 V CA -0.973 61.321 62.300 -0.010 0.000 0.913 54 V CB 2.405 34.218 31.823 -0.017 0.000 1.005 54 V HN 0.740 nan 8.190 nan 0.000 0.428 55 R N 2.335 122.839 120.500 0.008 0.000 2.532 55 R HA 0.808 5.144 4.340 -0.007 0.000 0.295 55 R C -0.554 175.761 176.300 0.024 0.000 0.968 55 R CA -0.482 55.629 56.100 0.018 0.000 0.916 55 R CB 1.882 32.194 30.300 0.020 0.000 1.124 55 R HN 0.731 nan 8.270 nan 0.000 0.463 56 V N -0.178 119.757 119.914 0.035 0.000 3.126 56 V HA 0.423 4.539 4.120 -0.007 0.000 0.314 56 V C 0.759 176.900 176.094 0.077 0.000 1.138 56 V CA -0.952 61.375 62.300 0.045 0.000 1.034 56 V CB 1.691 33.534 31.823 0.033 0.000 1.075 56 V HN 0.560 nan 8.190 nan 0.000 0.442 57 L N 1.924 123.206 121.223 0.099 0.000 1.993 57 L HA 0.612 4.948 4.340 -0.007 0.000 0.206 57 L C 1.060 178.101 176.870 0.285 0.000 1.074 57 L CA 2.354 57.297 54.840 0.171 0.000 0.746 57 L CB -0.811 41.350 42.059 0.169 0.000 0.896 57 L HN 1.075 nan 8.230 nan 0.000 0.435 58 G N -3.014 105.892 108.800 0.176 0.000 2.568 58 G HA2 0.495 4.451 3.960 -0.007 0.000 0.313 58 G HA3 0.495 4.451 3.960 -0.007 0.000 0.313 58 G C 0.427 175.306 174.900 -0.035 0.000 1.227 58 G CA -0.117 45.002 45.100 0.032 0.000 0.979 58 G HN 0.462 nan 8.290 nan 0.000 0.486 59 A N 0.012 122.766 122.820 -0.109 0.000 1.978 59 A HA -0.021 4.295 4.320 -0.007 0.000 0.220 59 A C 2.205 179.737 177.584 -0.088 0.000 1.170 59 A CA 1.169 53.155 52.037 -0.085 0.000 0.636 59 A CB -0.459 18.472 19.000 -0.114 0.000 0.810 59 A HN 0.590 nan 8.150 nan 0.000 0.448 60 I N -0.568 119.935 120.570 -0.112 0.000 2.454 60 I HA -0.214 3.952 4.170 -0.007 0.000 0.254 60 I C 1.943 178.034 176.117 -0.043 0.000 1.156 60 I CA 1.283 62.534 61.300 -0.082 0.000 1.433 60 I CB -0.270 37.679 38.000 -0.085 0.000 1.082 60 I HN 0.275 nan 8.210 nan 0.000 0.432 61 E N 0.601 120.785 120.200 -0.027 0.000 2.427 61 E HA -0.032 4.314 4.350 -0.007 0.000 0.196 61 E C 2.006 178.601 176.600 -0.008 0.000 1.028 61 E CA 0.472 56.868 56.400 -0.006 0.000 0.864 61 E CB -0.084 29.625 29.700 0.015 0.000 0.813 61 E HN 0.474 nan 8.360 nan 0.000 0.514 62 I N 0.966 121.526 120.570 -0.017 0.000 2.142 62 I HA -0.185 3.981 4.170 -0.007 0.000 0.240 62 I C -0.760 175.346 176.117 -0.018 0.000 1.078 62 I CA 1.049 62.340 61.300 -0.016 0.000 1.343 62 I CB -1.266 36.721 38.000 -0.022 0.000 1.046 62 I HN 0.097 nan 8.210 nan 0.000 0.405 63 P HA -0.175 nan 4.420 nan 0.000 0.216 63 P C 1.984 179.277 177.300 -0.012 0.000 1.153 63 P CA 1.200 64.289 63.100 -0.019 0.000 0.858 63 P CB 0.025 31.712 31.700 -0.022 0.000 0.789 64 V N -0.630 119.278 119.914 -0.009 0.000 2.548 64 V HA -0.149 3.967 4.120 -0.007 0.000 0.249 64 V C 2.084 178.178 176.094 -0.001 0.000 1.055 64 V CA 1.648 63.946 62.300 -0.004 0.000 1.065 64 V CB -0.709 31.113 31.823 -0.001 0.000 0.681 64 V HN -0.094 nan 8.190 nan 0.000 0.462 65 V N 0.319 120.231 119.914 -0.003 0.000 2.488 65 V HA -0.076 4.040 4.120 -0.007 0.000 0.246 65 V C 2.744 178.832 176.094 -0.011 0.000 1.046 65 V CA 1.631 63.929 62.300 -0.004 0.000 1.053 65 V CB -0.874 30.946 31.823 -0.005 0.000 0.679 65 V HN 0.602 nan 8.190 nan 0.000 0.458 66 A N -0.517 122.294 122.820 -0.015 0.000 1.972 66 A HA -0.294 4.022 4.320 -0.007 0.000 0.219 66 A C 2.246 179.827 177.584 -0.006 0.000 1.169 66 A CA 2.026 54.051 52.037 -0.020 0.000 0.635 66 A CB -0.489 18.498 19.000 -0.021 0.000 0.810 66 A HN 0.601 nan 8.150 nan 0.000 0.446 67 Q N -0.582 119.218 119.800 -0.000 0.000 2.050 67 Q HA -0.266 4.070 4.340 -0.007 0.000 0.202 67 Q C 2.025 178.036 176.000 0.018 0.000 0.980 67 Q CA 2.001 57.809 55.803 0.008 0.000 0.840 67 Q CB -0.173 28.568 28.738 0.005 0.000 0.898 67 Q HN 0.623 nan 8.270 nan 0.000 0.424 68 E N 0.509 120.719 120.200 0.018 0.000 2.051 68 E HA -0.164 4.182 4.350 -0.007 0.000 0.192 68 E C 1.953 178.587 176.600 0.056 0.000 0.991 68 E CA 1.382 57.801 56.400 0.030 0.000 0.799 68 E CB -0.349 29.366 29.700 0.025 0.000 0.748 68 E HN 0.482 nan 8.360 nan 0.000 0.449 69 L N -0.244 121.006 121.223 0.044 0.000 2.141 69 L HA -0.054 4.282 4.340 -0.007 0.000 0.209 69 L C 2.388 179.362 176.870 0.174 0.000 1.094 69 L CA 0.962 55.847 54.840 0.075 0.000 0.763 69 L CB -0.469 41.529 42.059 -0.101 0.000 0.908 69 L HN 0.183 nan 8.230 nan 0.000 0.437 70 A N 0.042 122.913 122.820 0.086 0.000 2.121 70 A HA -0.134 4.182 4.320 -0.007 0.000 0.218 70 A C 2.311 179.945 177.584 0.084 0.000 1.154 70 A CA 0.897 52.985 52.037 0.085 0.000 0.679 70 A CB -0.408 18.617 19.000 0.041 0.000 0.795 70 A HN 0.350 nan 8.150 nan 0.000 0.458 71 R N -0.941 119.606 120.500 0.078 0.000 2.148 71 R HA -0.060 4.276 4.340 -0.007 0.000 0.227 71 R C 1.097 177.416 176.300 0.032 0.000 1.103 71 R CA 1.372 57.501 56.100 0.048 0.000 0.983 71 R CB -0.135 30.188 30.300 0.038 0.000 0.874 71 R HN 0.462 nan 8.270 nan 0.000 0.451 72 N N -0.434 118.299 118.700 0.055 0.000 2.170 72 N HA 0.048 4.784 4.740 -0.007 0.000 0.222 72 N C -1.203 174.088 175.510 -0.365 0.000 1.218 72 N CA 0.018 53.001 53.050 -0.111 0.000 0.889 72 N CB 0.547 38.957 38.487 -0.128 0.000 1.083 72 N HN 0.131 nan 8.380 nan 0.000 0.520 73 H N -1.397 117.674 119.070 0.002 0.000 2.821 73 H HA 0.347 4.899 4.556 -0.006 0.000 0.373 73 H C -0.080 175.248 175.328 0.001 0.000 1.165 73 H CA -0.731 55.318 56.048 0.001 0.000 1.154 73 H CB 1.454 31.217 29.762 0.001 0.000 1.765 73 H HN -0.115 nan 8.280 nan 0.000 0.549 74 D N 0.441 120.906 120.400 0.109 0.000 2.323 74 D HA 0.245 4.881 4.640 -0.007 0.000 0.209 74 D C 0.148 176.484 176.300 0.060 0.000 0.973 74 D CA 0.804 54.840 54.000 0.060 0.000 0.874 74 D CB 0.539 41.361 40.800 0.036 0.000 0.930 74 D HN 0.518 nan 8.370 nan 0.000 0.521 75 A N -0.218 122.650 122.820 0.081 0.000 2.605 75 A HA 0.547 4.863 4.320 -0.007 0.000 0.294 75 A C -1.466 176.130 177.584 0.021 0.000 1.062 75 A CA -0.608 51.455 52.037 0.043 0.000 0.682 75 A CB 1.510 20.526 19.000 0.026 0.000 1.278 75 A HN -0.114 nan 8.150 nan 0.000 0.410 76 V N 1.019 120.929 119.914 -0.007 0.000 2.656 76 V HA 0.592 4.708 4.120 -0.007 0.000 0.307 76 V C -0.538 175.537 176.094 -0.032 0.000 1.051 76 V CA -0.663 61.611 62.300 -0.044 0.000 0.893 76 V CB 1.784 33.577 31.823 -0.049 0.000 0.999 76 V HN 0.777 nan 8.190 nan 0.000 0.426 77 V N 3.492 123.382 119.914 -0.039 0.000 2.398 77 V HA 0.751 4.867 4.120 -0.007 0.000 0.286 77 V C 0.435 176.512 176.094 -0.028 0.000 1.026 77 V CA -0.452 61.832 62.300 -0.026 0.000 0.868 77 V CB 1.635 33.446 31.823 -0.020 0.000 0.982 77 V HN 1.012 nan 8.190 nan 0.000 0.443 78 A N 6.888 129.695 122.820 -0.021 0.000 2.260 78 A HA 0.857 5.173 4.320 -0.007 0.000 0.314 78 A C -0.739 176.838 177.584 -0.011 0.000 1.257 78 A CA -0.388 51.638 52.037 -0.019 0.000 0.871 78 A CB 0.363 19.350 19.000 -0.022 0.000 1.166 78 A HN 0.801 nan 8.150 nan 0.000 0.522 79 L N 2.415 123.636 121.223 -0.003 0.000 2.362 79 L HA 0.875 5.211 4.340 -0.007 0.000 0.271 79 L C 0.496 177.378 176.870 0.021 0.000 1.002 79 L CA -0.429 54.416 54.840 0.009 0.000 0.818 79 L CB 2.463 44.529 42.059 0.013 0.000 1.298 79 L HN 0.952 nan 8.230 nan 0.000 0.420 80 G N 1.323 110.142 108.800 0.031 0.000 2.349 80 G HA2 0.521 4.477 3.960 -0.007 0.000 0.294 80 G HA3 0.521 4.477 3.960 -0.007 0.000 0.294 80 G C -2.169 172.774 174.900 0.072 0.000 1.380 80 G CA -0.458 44.678 45.100 0.059 0.000 0.811 80 G HN 0.270 nan 8.290 nan 0.000 0.519 81 V N 0.205 120.195 119.914 0.127 0.000 2.524 81 V HA 0.578 4.694 4.120 -0.007 0.000 0.297 81 V C -0.498 175.715 176.094 0.197 0.000 1.035 81 V CA -0.635 61.751 62.300 0.142 0.000 0.867 81 V CB 1.488 33.415 31.823 0.173 0.000 1.004 81 V HN 0.757 nan 8.190 nan 0.000 0.426 82 V N 6.415 126.398 119.914 0.114 0.000 2.409 82 V HA 0.577 4.693 4.120 -0.007 0.000 0.291 82 V C -0.290 175.971 176.094 0.278 0.000 1.020 82 V CA -0.402 61.981 62.300 0.140 0.000 0.848 82 V CB 1.749 33.524 31.823 -0.080 0.000 0.990 82 V HN 0.702 nan 8.190 nan 0.000 0.430 83 I N 4.072 124.817 120.570 0.290 0.000 2.433 83 I HA 0.511 4.677 4.170 -0.007 0.000 0.292 83 I C 0.398 176.622 176.117 0.178 0.000 1.001 83 I CA -0.720 60.680 61.300 0.166 0.000 1.119 83 I CB 1.807 39.765 38.000 -0.070 0.000 1.289 83 I HN 0.577 nan 8.210 nan 0.000 0.438 84 R N 3.794 124.131 120.500 -0.271 0.000 2.538 84 R HA 0.303 4.639 4.340 -0.007 0.000 0.282 84 R C 0.221 176.460 176.300 -0.102 0.000 1.009 84 R CA 0.357 56.175 56.100 -0.470 0.000 1.063 84 R CB 0.567 30.308 30.300 -0.931 0.000 0.945 84 R HN 0.903 nan 8.270 nan 0.000 0.414 85 G N 1.794 110.608 108.800 0.022 0.000 3.008 85 G HA2 0.066 4.021 3.960 -0.007 0.000 0.181 85 G HA3 0.066 4.021 3.960 -0.007 0.000 0.181 85 G C -0.143 174.782 174.900 0.040 0.000 1.309 85 G CA -0.400 44.743 45.100 0.071 0.000 1.009 85 G HN 0.694 nan 8.290 nan 0.000 0.584 86 Q N -0.769 119.069 119.800 0.063 0.000 2.311 86 Q HA 0.078 4.414 4.340 -0.007 0.000 0.203 86 Q C 1.336 177.369 176.000 0.056 0.000 0.954 86 Q CA 1.178 57.009 55.803 0.046 0.000 0.885 86 Q CB 0.031 28.798 28.738 0.048 0.000 0.963 86 Q HN 0.564 nan 8.270 nan 0.000 0.471 87 T N -3.077 111.531 114.554 0.090 0.000 2.938 87 T HA 0.331 4.677 4.350 -0.007 0.000 0.285 87 T C -2.251 172.535 174.700 0.143 0.000 1.028 87 T CA -2.048 60.118 62.100 0.111 0.000 1.005 87 T CB 1.241 70.184 68.868 0.125 0.000 1.157 87 T HN -0.274 nan 8.240 nan 0.000 0.550 88 P HA 0.036 nan 4.420 nan 0.000 0.236 88 P C 0.961 178.394 177.300 0.222 0.000 1.172 88 P CA 0.619 63.823 63.100 0.172 0.000 0.759 88 P CB -0.218 31.633 31.700 0.252 0.000 0.843 89 H N -0.931 118.243 119.070 0.175 0.000 2.387 89 H HA -0.176 4.375 4.556 -0.007 0.000 0.299 89 H C 1.669 177.058 175.328 0.101 0.000 1.099 89 H CA 1.353 57.506 56.048 0.175 0.000 1.315 89 H CB -0.919 28.909 29.762 0.111 0.000 1.380 89 H HN 0.098 nan 8.280 nan 0.000 0.513 90 F N 1.394 121.291 119.950 -0.089 0.000 2.087 90 F HA -0.296 4.228 4.527 -0.005 0.000 0.299 90 F C 2.004 177.657 175.800 -0.245 0.000 1.100 90 F CA 2.224 60.123 58.000 -0.168 0.000 1.226 90 F CB -0.303 38.645 39.000 -0.086 0.000 0.983 90 F HN 0.210 nan 8.300 nan 0.000 0.479 91 D N -0.582 119.708 120.400 -0.182 0.000 2.123 91 D HA -0.231 4.405 4.640 -0.007 0.000 0.196 91 D C 2.089 178.022 176.300 -0.611 0.000 0.992 91 D CA 1.878 55.609 54.000 -0.447 0.000 0.833 91 D CB -0.665 39.817 40.800 -0.530 0.000 0.954 91 D HN 0.408 nan 8.370 nan 0.000 0.455 92 Y N 0.787 120.978 120.300 -0.182 0.000 2.337 92 Y HA -0.049 4.499 4.550 -0.003 0.000 0.293 92 Y C 2.560 178.289 175.900 -0.284 0.000 1.123 92 Y CA -0.040 57.949 58.100 -0.185 0.000 1.201 92 Y CB -0.756 37.645 38.460 -0.098 0.000 1.011 92 Y HN -0.193 nan 8.280 nan 0.000 0.545 93 V N -1.190 118.509 119.914 -0.358 0.000 2.287 93 V HA -0.346 3.770 4.120 -0.007 0.000 0.248 93 V C 2.310 178.199 176.094 -0.342 0.000 1.053 93 V CA 1.926 63.989 62.300 -0.395 0.000 1.027 93 V CB -0.982 30.528 31.823 -0.522 0.000 0.646 93 V HN 0.513 nan 8.190 nan 0.000 0.447 94 C N -0.125 118.896 119.300 -0.464 0.000 2.440 94 C HA -0.123 4.333 4.460 -0.007 0.000 0.278 94 C C 2.509 177.352 174.990 -0.246 0.000 1.295 94 C CA 0.621 59.395 59.018 -0.407 0.000 1.738 94 C CB -1.090 26.301 27.740 -0.581 0.000 1.987 94 C HN 0.594 nan 8.230 nan 0.000 0.492 95 D N 1.179 121.453 120.400 -0.210 0.000 2.117 95 D HA -0.087 4.548 4.640 -0.007 0.000 0.197 95 D C 2.305 178.561 176.300 -0.074 0.000 0.987 95 D CA 1.771 55.707 54.000 -0.107 0.000 0.829 95 D CB -0.510 40.268 40.800 -0.037 0.000 0.961 95 D HN 0.498 nan 8.370 nan 0.000 0.460 96 A N 0.497 123.270 122.820 -0.078 0.000 1.902 96 A HA -0.125 4.191 4.320 -0.007 0.000 0.217 96 A C 2.538 180.079 177.584 -0.071 0.000 1.181 96 A CA 1.217 53.217 52.037 -0.061 0.000 0.623 96 A CB -0.729 18.233 19.000 -0.062 0.000 0.818 96 A HN 0.144 nan 8.150 nan 0.000 0.443 97 V N -0.318 119.536 119.914 -0.100 0.000 2.295 97 V HA -0.226 3.889 4.120 -0.007 0.000 0.246 97 V C 2.755 178.806 176.094 -0.071 0.000 1.049 97 V CA 2.494 64.741 62.300 -0.089 0.000 1.024 97 V CB -1.273 30.482 31.823 -0.114 0.000 0.648 97 V HN 0.600 nan 8.190 nan 0.000 0.447 98 T N -0.542 113.965 114.554 -0.079 0.000 2.708 98 T HA -0.265 4.081 4.350 -0.007 0.000 0.266 98 T C 1.953 176.628 174.700 -0.043 0.000 1.037 98 T CA 1.786 63.850 62.100 -0.060 0.000 1.146 98 T CB -0.266 68.562 68.868 -0.067 0.000 0.865 98 T HN 0.536 nan 8.240 nan 0.000 0.435 99 Q N 0.063 119.839 119.800 -0.040 0.000 2.124 99 Q HA -0.015 4.321 4.340 -0.007 0.000 0.202 99 Q C 2.705 178.691 176.000 -0.024 0.000 0.977 99 Q CA 1.337 57.124 55.803 -0.027 0.000 0.850 99 Q CB -0.377 28.348 28.738 -0.021 0.000 0.901 99 Q HN 0.593 nan 8.270 nan 0.000 0.429 100 G N 0.679 109.461 108.800 -0.029 0.000 2.394 100 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.214 100 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.214 100 G C 1.395 176.281 174.900 -0.022 0.000 1.176 100 G CA 0.307 45.392 45.100 -0.025 0.000 0.786 100 G HN 0.147 nan 8.290 nan 0.000 0.533 101 L N 0.565 121.772 121.223 -0.027 0.000 2.046 101 L HA -0.094 4.242 4.340 -0.007 0.000 0.208 101 L C 3.179 180.039 176.870 -0.017 0.000 1.077 101 L CA 1.598 56.424 54.840 -0.023 0.000 0.747 101 L CB -0.942 41.101 42.059 -0.027 0.000 0.896 101 L HN 0.194 nan 8.230 nan 0.000 0.432 102 T N -0.707 113.835 114.554 -0.019 0.000 2.708 102 T HA -0.245 4.101 4.350 -0.007 0.000 0.266 102 T C 1.976 176.670 174.700 -0.010 0.000 1.037 102 T CA 1.629 63.720 62.100 -0.014 0.000 1.146 102 T CB -0.233 68.626 68.868 -0.016 0.000 0.865 102 T HN 0.288 nan 8.240 nan 0.000 0.435 103 R N 0.711 121.204 120.500 -0.011 0.000 2.073 103 R HA -0.085 4.251 4.340 -0.007 0.000 0.234 103 R C 2.290 178.587 176.300 -0.005 0.000 1.134 103 R CA 1.351 57.446 56.100 -0.007 0.000 0.952 103 R CB -0.652 29.644 30.300 -0.008 0.000 0.850 103 R HN 0.220 nan 8.270 nan 0.000 0.433 104 V N 1.255 121.165 119.914 -0.006 0.000 2.343 104 V HA -0.273 3.843 4.120 -0.007 0.000 0.247 104 V C 2.537 178.631 176.094 0.000 0.000 1.051 104 V CA 2.063 64.361 62.300 -0.003 0.000 1.036 104 V CB -0.506 31.314 31.823 -0.005 0.000 0.654 104 V HN 0.672 nan 8.190 nan 0.000 0.451 105 S N 0.278 115.977 115.700 -0.002 0.000 2.370 105 S HA -0.181 4.285 4.470 -0.007 0.000 0.226 105 S C 1.960 176.562 174.600 0.003 0.000 1.033 105 S CA 1.771 59.972 58.200 0.001 0.000 1.011 105 S CB -0.651 62.548 63.200 -0.002 0.000 0.852 105 S HN 0.521 nan 8.310 nan 0.000 0.457 106 L N 1.106 122.329 121.223 0.001 0.000 2.131 106 L HA 0.000 4.336 4.340 -0.007 0.000 0.206 106 L C 2.410 179.282 176.870 0.003 0.000 1.087 106 L CA 1.168 56.008 54.840 0.002 0.000 0.767 106 L CB -0.682 41.377 42.059 -0.000 0.000 0.917 106 L HN 0.218 nan 8.230 nan 0.000 0.441 107 D N 0.058 120.459 120.400 0.003 0.000 2.123 107 D HA -0.162 4.474 4.640 -0.007 0.000 0.196 107 D C 2.271 178.575 176.300 0.006 0.000 0.992 107 D CA 1.872 55.874 54.000 0.004 0.000 0.833 107 D CB -0.006 40.796 40.800 0.003 0.000 0.954 107 D HN 0.322 nan 8.370 nan 0.000 0.455 108 S N -1.258 114.447 115.700 0.008 0.000 2.535 108 S HA 0.102 4.568 4.470 -0.007 0.000 0.214 108 S C 0.701 175.308 174.600 0.013 0.000 0.980 108 S CA 0.130 58.337 58.200 0.012 0.000 0.907 108 S CB 0.295 63.505 63.200 0.017 0.000 0.790 108 S HN -0.021 nan 8.310 nan 0.000 0.510 109 S N 1.035 116.741 115.700 0.010 0.000 3.549 109 S HA -0.123 4.343 4.470 -0.007 0.000 0.366 109 S C -0.111 174.497 174.600 0.013 0.000 1.012 109 S CA 0.993 59.200 58.200 0.011 0.000 1.141 109 S CB -2.196 61.011 63.200 0.011 0.000 0.910 109 S HN 0.779 nan 8.310 nan 0.000 0.471 110 T N 2.179 116.741 114.554 0.014 0.000 2.886 110 T HA 0.511 4.856 4.350 -0.007 0.000 0.292 110 T C -2.859 171.849 174.700 0.013 0.000 1.012 110 T CA -1.500 60.611 62.100 0.018 0.000 0.982 110 T CB 1.943 70.827 68.868 0.026 0.000 1.018 110 T HN -0.183 nan 8.240 nan 0.000 0.451 111 P HA 0.209 nan 4.420 nan 0.000 0.267 111 P C -0.761 176.541 177.300 0.003 0.000 1.209 111 P CA -0.313 62.791 63.100 0.006 0.000 0.763 111 P CB 0.211 31.916 31.700 0.007 0.000 0.816 112 I N 2.803 123.372 120.570 -0.002 0.000 2.405 112 I HA 0.352 4.518 4.170 -0.007 0.000 0.280 112 I C 0.556 176.667 176.117 -0.010 0.000 1.027 112 I CA -1.293 60.002 61.300 -0.008 0.000 1.161 112 I CB 0.492 38.486 38.000 -0.010 0.000 1.300 112 I HN 0.273 nan 8.210 nan 0.000 0.463 113 A N 5.249 128.062 122.820 -0.010 0.000 2.401 113 A HA 0.286 4.602 4.320 -0.007 0.000 0.259 113 A C 0.342 177.918 177.584 -0.013 0.000 1.103 113 A CA -0.360 51.671 52.037 -0.010 0.000 0.789 113 A CB 0.039 19.035 19.000 -0.008 0.000 1.035 113 A HN 0.789 nan 8.150 nan 0.000 0.491 114 N N 1.943 120.635 118.700 -0.013 0.000 2.678 114 N HA 0.406 5.142 4.740 -0.007 0.000 0.231 114 N C 0.551 176.053 175.510 -0.012 0.000 1.038 114 N CA 0.001 53.041 53.050 -0.017 0.000 0.932 114 N CB 0.427 38.902 38.487 -0.021 0.000 1.176 114 N HN 0.661 nan 8.380 nan 0.000 0.511 115 G N 2.346 111.140 108.800 -0.010 0.000 3.959 115 G HA2 0.166 4.122 3.960 -0.007 0.000 0.298 115 G HA3 0.166 4.122 3.960 -0.007 0.000 0.298 115 G C -0.180 174.719 174.900 -0.001 0.000 1.211 115 G CA -0.168 44.930 45.100 -0.004 0.000 1.001 115 G HN 0.380 nan 8.290 nan 0.000 0.561 116 V N 2.125 122.033 119.914 -0.009 0.000 2.368 116 V HA 0.261 4.377 4.120 -0.007 0.000 0.266 116 V C 0.546 176.637 176.094 -0.006 0.000 1.045 116 V CA -0.634 61.660 62.300 -0.010 0.000 0.899 116 V CB 0.971 32.775 31.823 -0.032 0.000 1.006 116 V HN 0.244 nan 8.190 nan 0.000 0.470 117 L N 5.113 126.343 121.223 0.012 0.000 2.456 117 L HA 0.360 4.696 4.340 -0.007 0.000 0.272 117 L C 0.673 177.564 176.870 0.036 0.000 1.189 117 L CA 0.227 55.080 54.840 0.022 0.000 0.846 117 L CB 0.935 43.009 42.059 0.025 0.000 1.111 117 L HN 0.810 nan 8.230 nan 0.000 0.475 118 T N -1.363 113.229 114.554 0.063 0.000 3.068 118 T HA 0.458 4.804 4.350 -0.007 0.000 0.364 118 T C -0.237 174.610 174.700 0.246 0.000 1.161 118 T CA -0.769 61.425 62.100 0.156 0.000 1.155 118 T CB 0.936 69.831 68.868 0.045 0.000 1.060 118 T HN 0.672 nan 8.240 nan 0.000 0.513 119 T N 0.244 114.932 114.554 0.223 0.000 2.942 119 T HA 0.516 4.862 4.350 -0.007 0.000 0.289 119 T C 0.670 175.303 174.700 -0.112 0.000 1.044 119 T CA -0.960 61.173 62.100 0.055 0.000 1.023 119 T CB 1.594 70.465 68.868 0.004 0.000 1.123 119 T HN 0.196 nan 8.240 nan 0.000 0.512 120 N N 0.666 119.265 118.700 -0.169 0.000 2.333 120 N HA 0.094 4.830 4.740 -0.007 0.000 0.178 120 N C 0.905 176.318 175.510 -0.162 0.000 1.018 120 N CA 1.034 53.933 53.050 -0.251 0.000 0.882 120 N CB 0.027 38.400 38.487 -0.190 0.000 0.984 120 N HN 0.947 nan 8.380 nan 0.000 0.434 121 T N -3.137 111.356 114.554 -0.102 0.000 2.901 121 T HA 0.318 4.664 4.350 -0.007 0.000 0.293 121 T C 0.772 175.431 174.700 -0.069 0.000 1.084 121 T CA -0.793 61.263 62.100 -0.074 0.000 1.008 121 T CB 2.786 71.621 68.868 -0.054 0.000 1.170 121 T HN -0.085 nan 8.240 nan 0.000 0.509 122 E N 0.160 120.324 120.200 -0.060 0.000 2.106 122 E HA -0.183 4.163 4.350 -0.007 0.000 0.192 122 E C 1.755 178.330 176.600 -0.041 0.000 0.984 122 E CA 1.228 57.590 56.400 -0.064 0.000 0.806 122 E CB 0.019 29.698 29.700 -0.035 0.000 0.750 122 E HN 0.843 nan 8.360 nan 0.000 0.458 123 E N 0.285 120.468 120.200 -0.030 0.000 2.085 123 E HA -0.266 4.080 4.350 -0.007 0.000 0.194 123 E C 2.079 178.666 176.600 -0.021 0.000 0.994 123 E CA 1.346 57.734 56.400 -0.021 0.000 0.801 123 E CB 0.064 29.754 29.700 -0.017 0.000 0.743 123 E HN 0.343 nan 8.360 nan 0.000 0.453 124 Q N -0.262 119.522 119.800 -0.028 0.000 2.124 124 Q HA -0.133 4.202 4.340 -0.007 0.000 0.202 124 Q C 2.161 178.151 176.000 -0.018 0.000 0.977 124 Q CA 1.341 57.131 55.803 -0.022 0.000 0.850 124 Q CB -0.102 28.621 28.738 -0.026 0.000 0.901 124 Q HN 0.336 nan 8.270 nan 0.000 0.429 125 A N 0.704 123.507 122.820 -0.027 0.000 1.898 125 A HA -0.122 4.194 4.320 -0.007 0.000 0.216 125 A C 2.046 179.623 177.584 -0.012 0.000 1.181 125 A CA 0.915 52.939 52.037 -0.022 0.000 0.620 125 A CB -0.582 18.388 19.000 -0.051 0.000 0.819 125 A HN 0.273 nan 8.150 nan 0.000 0.442 126 L N -0.569 120.645 121.223 -0.014 0.000 2.083 126 L HA -0.186 4.150 4.340 -0.007 0.000 0.209 126 L C 2.159 179.028 176.870 -0.001 0.000 1.083 126 L CA 1.582 56.420 54.840 -0.004 0.000 0.752 126 L CB -0.419 41.638 42.059 -0.003 0.000 0.899 126 L HN 0.326 nan 8.230 nan 0.000 0.433 127 D N -0.058 120.339 120.400 -0.004 0.000 2.312 127 D HA -0.109 4.527 4.640 -0.007 0.000 0.211 127 D C 1.834 178.134 176.300 -0.001 0.000 0.964 127 D CA 0.868 54.866 54.000 -0.003 0.000 0.877 127 D CB 0.234 41.030 40.800 -0.006 0.000 0.924 127 D HN 0.145 nan 8.370 nan 0.000 0.515 128 R N -0.990 119.510 120.500 0.000 0.000 2.472 128 R HA 0.408 4.744 4.340 -0.007 0.000 0.279 128 R C 0.880 177.184 176.300 0.006 0.000 0.953 128 R CA 0.228 56.330 56.100 0.003 0.000 1.088 128 R CB 0.964 31.266 30.300 0.003 0.000 1.197 128 R HN -0.035 nan 8.270 nan 0.000 0.536 129 A N 0.228 123.052 122.820 0.007 0.000 2.430 129 A HA 0.334 4.650 4.320 -0.007 0.000 0.243 129 A C 1.136 178.726 177.584 0.010 0.000 1.254 129 A CA 0.288 52.332 52.037 0.011 0.000 0.914 129 A CB 0.259 19.268 19.000 0.015 0.000 0.998 129 A HN 0.284 nan 8.150 nan 0.000 0.515 130 G N 0.005 108.809 108.800 0.007 0.000 2.273 130 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.280 130 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.280 130 G C 0.086 174.990 174.900 0.006 0.000 1.047 130 G CA 0.579 45.682 45.100 0.006 0.000 0.869 130 G HN 0.453 nan 8.290 nan 0.000 0.502 131 L N -0.954 120.273 121.223 0.006 0.000 2.479 131 L HA 0.355 4.691 4.340 -0.007 0.000 0.248 131 L C -0.124 176.749 176.870 0.004 0.000 1.205 131 L CA -1.643 53.201 54.840 0.006 0.000 0.817 131 L CB 0.224 42.287 42.059 0.007 0.000 1.162 131 L HN -0.063 nan 8.230 nan 0.000 0.486 132 P HA -0.147 nan 4.420 nan 0.000 0.215 132 P C 1.095 178.396 177.300 0.002 0.000 1.153 132 P CA 1.419 64.520 63.100 0.003 0.000 0.853 132 P CB -0.088 31.614 31.700 0.003 0.000 0.788 133 T N -5.164 109.391 114.554 0.002 0.000 3.107 133 T HA 0.174 4.520 4.350 -0.007 0.000 0.249 133 T C 0.740 175.440 174.700 0.001 0.000 1.096 133 T CA -0.244 61.857 62.100 0.001 0.000 1.012 133 T CB -0.652 68.216 68.868 0.001 0.000 0.977 133 T HN -0.139 nan 8.240 nan 0.000 0.527 134 S N 1.205 116.906 115.700 0.001 0.000 2.548 134 S HA 0.578 5.044 4.470 -0.007 0.000 0.277 134 S C 1.574 176.175 174.600 0.001 0.000 1.315 134 S CA -0.238 57.962 58.200 0.001 0.000 1.050 134 S CB 1.093 64.295 63.200 0.002 0.000 0.918 134 S HN 0.558 nan 8.310 nan 0.000 0.497 135 A N 2.790 125.610 122.820 -0.000 0.000 2.014 135 A HA 0.092 4.408 4.320 -0.007 0.000 0.218 135 A C 0.743 178.327 177.584 0.000 0.000 1.163 135 A CA 0.938 52.975 52.037 -0.000 0.000 0.652 135 A CB 0.024 19.023 19.000 -0.001 0.000 0.808 135 A HN 0.794 nan 8.150 nan 0.000 0.449 136 E N -1.494 118.706 120.200 0.001 0.000 2.408 136 E HA 0.353 4.699 4.350 -0.007 0.000 0.275 136 E C -2.031 174.570 176.600 0.003 0.000 0.935 136 E CA -0.721 55.680 56.400 0.002 0.000 0.775 136 E CB 1.722 31.423 29.700 0.001 0.000 1.277 136 E HN 0.118 nan 8.360 nan 0.000 0.455 137 D N 1.528 121.930 120.400 0.003 0.000 2.421 137 D HA 0.172 4.808 4.640 -0.007 0.000 0.254 137 D C -0.070 176.232 176.300 0.004 0.000 1.238 137 D CA -0.239 53.764 54.000 0.004 0.000 0.919 137 D CB 0.905 41.708 40.800 0.005 0.000 1.152 137 D HN 0.274 nan 8.370 nan 0.000 0.552 138 K N 1.310 121.713 120.400 0.005 0.000 2.366 138 K HA 0.048 4.364 4.320 -0.007 0.000 0.198 138 K C 1.735 178.337 176.600 0.004 0.000 1.044 138 K CA 0.480 56.769 56.287 0.004 0.000 0.973 138 K CB 0.432 32.934 32.500 0.004 0.000 0.767 138 K HN 0.423 nan 8.250 nan 0.000 0.475 139 G N 1.587 110.391 108.800 0.006 0.000 2.404 139 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.215 139 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.215 139 G C 1.632 176.534 174.900 0.003 0.000 1.174 139 G CA 0.938 46.041 45.100 0.005 0.000 0.780 139 G HN 0.315 nan 8.290 nan 0.000 0.537 140 A N 0.532 123.354 122.820 0.004 0.000 1.877 140 A HA -0.111 4.205 4.320 -0.007 0.000 0.216 140 A C 2.337 179.921 177.584 0.002 0.000 1.186 140 A CA 2.027 54.065 52.037 0.003 0.000 0.620 140 A CB -0.558 18.444 19.000 0.003 0.000 0.822 140 A HN 0.440 nan 8.150 nan 0.000 0.443 141 Q N -0.683 119.118 119.800 0.001 0.000 2.096 141 Q HA -0.158 4.178 4.340 -0.007 0.000 0.204 141 Q C 2.397 178.397 176.000 -0.000 0.000 0.982 141 Q CA 1.615 57.418 55.803 0.000 0.000 0.850 141 Q CB -0.420 28.318 28.738 0.000 0.000 0.901 141 Q HN 0.698 nan 8.270 nan 0.000 0.422 142 A N 0.237 123.057 122.820 -0.001 0.000 1.930 142 A HA -0.157 4.159 4.320 -0.007 0.000 0.217 142 A C 2.192 179.775 177.584 -0.003 0.000 1.175 142 A CA 1.762 53.798 52.037 -0.003 0.000 0.627 142 A CB -0.680 18.318 19.000 -0.004 0.000 0.815 142 A HN 0.325 nan 8.150 nan 0.000 0.443 143 T N -0.417 114.136 114.554 -0.002 0.000 2.857 143 T HA -0.075 4.271 4.350 -0.007 0.000 0.266 143 T C 1.878 176.578 174.700 0.000 0.000 1.048 143 T CA 1.368 63.467 62.100 -0.001 0.000 1.139 143 T CB -0.356 68.512 68.868 -0.000 0.000 0.874 143 T HN 0.155 nan 8.240 nan 0.000 0.455 144 V N 1.946 121.860 119.914 0.000 0.000 2.287 144 V HA -0.203 3.913 4.120 -0.007 0.000 0.248 144 V C 2.937 179.031 176.094 0.000 0.000 1.053 144 V CA 1.815 64.115 62.300 0.000 0.000 1.027 144 V CB -1.266 30.557 31.823 0.000 0.000 0.646 144 V HN 0.532 nan 8.190 nan 0.000 0.447 145 A N -0.045 122.775 122.820 -0.000 0.000 1.908 145 A HA -0.151 4.165 4.320 -0.007 0.000 0.218 145 A C 2.438 180.022 177.584 0.000 0.000 1.181 145 A CA 2.257 54.294 52.037 -0.001 0.000 0.627 145 A CB -0.848 18.151 19.000 -0.002 0.000 0.818 145 A HN 0.592 nan 8.150 nan 0.000 0.445 146 A N -0.329 122.491 122.820 0.000 0.000 1.877 146 A HA -0.059 4.257 4.320 -0.007 0.000 0.216 146 A C 2.206 179.793 177.584 0.005 0.000 1.186 146 A CA 1.601 53.639 52.037 0.002 0.000 0.620 146 A CB -0.595 18.405 19.000 0.000 0.000 0.822 146 A HN 0.479 nan 8.150 nan 0.000 0.443 147 L N -1.020 120.205 121.223 0.004 0.000 2.044 147 L HA -0.118 4.218 4.340 -0.007 0.000 0.205 147 L C 3.121 179.992 176.870 0.002 0.000 1.075 147 L CA 0.940 55.783 54.840 0.005 0.000 0.747 147 L CB -0.616 41.445 42.059 0.004 0.000 0.903 147 L HN 0.422 nan 8.230 nan 0.000 0.435 148 A N -0.182 122.639 122.820 0.001 0.000 1.908 148 A HA -0.214 4.101 4.320 -0.007 0.000 0.218 148 A C 2.348 179.932 177.584 -0.000 0.000 1.181 148 A CA 2.487 54.524 52.037 -0.001 0.000 0.627 148 A CB -0.922 18.077 19.000 -0.001 0.000 0.818 148 A HN 0.417 nan 8.150 nan 0.000 0.445 149 T N -0.003 114.552 114.554 0.001 0.000 2.857 149 T HA 0.115 4.461 4.350 -0.007 0.000 0.266 149 T C 2.229 176.932 174.700 0.004 0.000 1.048 149 T CA 1.236 63.338 62.100 0.003 0.000 1.139 149 T CB -0.380 68.490 68.868 0.003 0.000 0.874 149 T HN 0.588 nan 8.240 nan 0.000 0.455 150 A N 1.484 124.307 122.820 0.005 0.000 1.902 150 A HA 0.012 4.328 4.320 -0.007 0.000 0.217 150 A C 2.293 179.877 177.584 -0.001 0.000 1.181 150 A CA 1.174 53.215 52.037 0.006 0.000 0.623 150 A CB -0.880 18.127 19.000 0.011 0.000 0.818 150 A HN 0.455 nan 8.150 nan 0.000 0.443 151 L N -0.894 120.325 121.223 -0.005 0.000 2.046 151 L HA -0.167 4.169 4.340 -0.007 0.000 0.208 151 L C 2.825 179.684 176.870 -0.017 0.000 1.077 151 L CA 1.790 56.621 54.840 -0.015 0.000 0.747 151 L CB -0.950 41.100 42.059 -0.015 0.000 0.896 151 L HN 0.349 nan 8.230 nan 0.000 0.432 152 T N 0.338 114.887 114.554 -0.008 0.000 2.684 152 T HA -0.185 4.161 4.350 -0.007 0.000 0.267 152 T C 1.957 176.659 174.700 0.004 0.000 1.036 152 T CA 1.328 63.427 62.100 -0.002 0.000 1.148 152 T CB -0.249 68.621 68.868 0.002 0.000 0.863 152 T HN 0.190 nan 8.240 nan 0.000 0.436 153 L N 0.460 121.686 121.223 0.006 0.000 2.093 153 L HA -0.034 4.302 4.340 -0.007 0.000 0.208 153 L C 2.839 179.719 176.870 0.017 0.000 1.085 153 L CA 1.167 56.016 54.840 0.014 0.000 0.755 153 L CB -0.486 41.581 42.059 0.013 0.000 0.904 153 L HN 0.174 nan 8.230 nan 0.000 0.435 154 R N 0.147 120.646 120.500 -0.001 0.000 2.081 154 R HA -0.201 4.135 4.340 -0.007 0.000 0.235 154 R C 2.234 178.509 176.300 -0.040 0.000 1.131 154 R CA 1.461 57.551 56.100 -0.017 0.000 0.960 154 R CB -0.101 30.173 30.300 -0.044 0.000 0.856 154 R HN 0.265 nan 8.270 nan 0.000 0.436 155 E N 0.680 120.851 120.200 -0.048 0.000 2.152 155 E HA -0.120 4.226 4.350 -0.007 0.000 0.192 155 E C 2.031 178.697 176.600 0.109 0.000 0.983 155 E CA 0.829 57.195 56.400 -0.056 0.000 0.818 155 E CB 0.029 29.706 29.700 -0.038 0.000 0.758 155 E HN 0.424 nan 8.360 nan 0.000 0.467 156 L N 0.081 121.354 121.223 0.082 0.000 2.217 156 L HA -0.034 4.302 4.340 -0.007 0.000 0.211 156 L C 1.692 178.628 176.870 0.110 0.000 1.107 156 L CA 0.545 55.439 54.840 0.089 0.000 0.783 156 L CB -0.046 42.042 42.059 0.047 0.000 0.919 156 L HN -0.100 nan 8.230 nan 0.000 0.442 157 R N -0.334 120.246 120.500 0.134 0.000 2.527 157 R HA 0.518 4.854 4.340 -0.007 0.000 0.243 157 R C 0.134 176.536 176.300 0.169 0.000 1.206 157 R CA -0.415 55.753 56.100 0.113 0.000 1.134 157 R CB 0.420 30.767 30.300 0.079 0.000 1.347 157 R HN 0.006 nan 8.270 nan 0.000 0.580 158 A N 1.902 124.771 122.820 0.081 0.000 2.491 158 A HA 0.194 4.510 4.320 -0.007 0.000 0.261 158 A C -0.345 177.295 177.584 0.093 0.000 1.101 158 A CA 0.284 52.331 52.037 0.017 0.000 0.772 158 A CB -0.392 18.610 19.000 0.003 0.000 1.043 158 A HN 0.859 nan 8.150 nan 0.000 0.501 159 H N 0.147 119.217 119.070 -0.000 0.000 2.905 159 H HA 0.493 5.045 4.556 -0.007 0.000 0.280 159 H C -0.083 175.245 175.328 -0.001 0.000 1.445 159 H CA -0.175 55.873 56.048 -0.001 0.000 1.165 159 H CB 0.161 29.923 29.762 -0.000 0.000 1.857 159 H HN 0.494 nan 8.280 nan 0.000 0.567 160 S N 0.000 115.766 115.700 0.111 0.000 2.498 160 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 160 S CA 0.000 58.224 58.200 0.041 0.000 1.107 160 S CB 0.000 63.252 63.200 0.086 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517