REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2c94_1_A 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 0.000 177.588 177.584 0.007 0.000 1.274 15 A CA 0.000 52.040 52.037 0.005 0.000 0.836 15 A CB 0.000 19.005 19.000 0.008 0.000 0.831 16 S N -0.703 114.999 115.700 0.004 0.000 2.442 16 S HA 0.019 4.488 4.470 -0.001 0.000 0.236 16 S C 1.648 176.252 174.600 0.006 0.000 1.007 16 S CA 1.705 59.908 58.200 0.005 0.000 0.965 16 S CB -0.413 62.789 63.200 0.002 0.000 0.773 16 S HN 1.283 nan 8.310 nan 0.000 0.504 17 G N 0.673 109.475 108.800 0.004 0.000 3.042 17 G HA2 0.340 4.299 3.960 -0.001 0.000 0.212 17 G HA3 0.340 4.299 3.960 -0.001 0.000 0.212 17 G C 0.211 175.117 174.900 0.010 0.000 1.166 17 G CA -0.189 44.913 45.100 0.003 0.000 0.767 17 G HN 0.421 nan 8.290 nan 0.000 0.546 18 V N 0.841 120.765 119.914 0.016 0.000 2.555 18 V HA 0.256 4.375 4.120 -0.001 0.000 0.286 18 V C 0.339 176.458 176.094 0.040 0.000 1.044 18 V CA -0.425 61.891 62.300 0.026 0.000 1.026 18 V CB 1.060 32.898 31.823 0.026 0.000 0.981 18 V HN 0.195 nan 8.190 nan 0.000 0.480 19 R N 3.913 124.445 120.500 0.053 0.000 2.205 19 R HA 0.488 4.828 4.340 -0.001 0.000 0.342 19 R C -0.732 175.676 176.300 0.180 0.000 1.058 19 R CA -0.235 55.923 56.100 0.096 0.000 0.904 19 R CB 0.658 30.974 30.300 0.026 0.000 1.089 19 R HN 0.585 nan 8.270 nan 0.000 0.471 20 L N 2.289 123.613 121.223 0.167 0.000 2.317 20 L HA 0.758 5.097 4.340 -0.001 0.000 0.281 20 L C -0.811 176.059 176.870 -0.001 0.000 1.024 20 L CA -0.308 54.583 54.840 0.086 0.000 0.810 20 L CB 1.723 43.804 42.059 0.037 0.000 1.240 20 L HN 0.679 nan 8.230 nan 0.000 0.427 21 A N 5.890 128.595 122.820 -0.191 0.000 2.355 21 A HA 0.857 5.177 4.320 -0.001 0.000 0.324 21 A C -1.008 176.473 177.584 -0.171 0.000 1.117 21 A CA -0.526 51.288 52.037 -0.371 0.000 0.785 21 A CB 0.896 19.436 19.000 -0.766 0.000 1.254 21 A HN 0.665 nan 8.150 nan 0.000 0.453 22 I N 1.712 122.205 120.570 -0.128 0.000 2.466 22 I HA 0.453 4.623 4.170 -0.001 0.000 0.289 22 I C -0.739 175.342 176.117 -0.059 0.000 1.026 22 I CA -0.905 60.353 61.300 -0.070 0.000 1.078 22 I CB 2.004 39.981 38.000 -0.038 0.000 1.249 22 I HN 0.383 nan 8.210 nan 0.000 0.429 23 V N 6.232 126.120 119.914 -0.043 0.000 2.409 23 V HA 0.876 4.996 4.120 -0.001 0.000 0.291 23 V C -0.436 175.655 176.094 -0.006 0.000 1.020 23 V CA -0.082 62.202 62.300 -0.026 0.000 0.848 23 V CB 1.403 33.209 31.823 -0.027 0.000 0.990 23 V HN 0.823 nan 8.190 nan 0.000 0.430 24 A N 4.866 127.689 122.820 0.006 0.000 2.330 24 A HA 0.781 5.100 4.320 -0.001 0.000 0.313 24 A C -0.051 177.557 177.584 0.040 0.000 1.124 24 A CA -0.235 51.816 52.037 0.023 0.000 0.774 24 A CB 1.760 20.774 19.000 0.023 0.000 1.198 24 A HN 1.182 nan 8.150 nan 0.000 0.465 25 S N 1.150 116.885 115.700 0.058 0.000 2.614 25 S HA 0.364 4.833 4.470 -0.001 0.000 0.265 25 S C 0.921 175.590 174.600 0.116 0.000 1.303 25 S CA 0.249 58.504 58.200 0.091 0.000 1.000 25 S CB 0.776 64.036 63.200 0.099 0.000 0.935 25 S HN 0.716 nan 8.310 nan 0.000 0.551 26 S N 1.365 117.151 115.700 0.144 0.000 2.540 26 S HA 0.181 4.651 4.470 -0.001 0.000 0.222 26 S C -0.502 174.162 174.600 0.106 0.000 1.008 26 S CA -0.490 57.770 58.200 0.099 0.000 0.939 26 S CB -0.049 63.176 63.200 0.041 0.000 0.865 26 S HN 0.756 nan 8.310 nan 0.000 0.499 27 W N 4.486 125.771 121.300 -0.025 0.000 2.368 27 W HA 0.273 4.933 4.660 0.000 0.000 0.316 27 W C 0.292 176.769 176.519 -0.070 0.000 1.375 27 W CA 0.787 58.063 57.345 -0.115 0.000 1.261 27 W CB -0.183 29.214 29.460 -0.104 0.000 1.298 27 W HN 0.384 nan 8.180 nan 0.000 0.539 28 H N 2.238 121.380 119.070 0.119 0.000 3.289 28 H HA -0.133 4.422 4.556 -0.001 0.000 0.330 28 H C 1.225 176.587 175.328 0.056 0.000 1.367 28 H CA 0.264 56.378 56.048 0.110 0.000 1.316 28 H CB -1.575 28.275 29.762 0.146 0.000 1.389 28 H HN 0.753 nan 8.280 nan 0.000 0.454 29 G N 1.285 110.123 108.800 0.063 0.000 2.553 29 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.218 29 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.218 29 G C 1.553 176.484 174.900 0.053 0.000 1.195 29 G CA 1.400 46.521 45.100 0.036 0.000 0.779 29 G HN 0.515 nan 8.290 nan 0.000 0.577 30 K N 0.209 120.642 120.400 0.054 0.000 2.026 30 K HA -0.026 4.294 4.320 -0.001 0.000 0.208 30 K C 2.568 179.199 176.600 0.052 0.000 1.048 30 K CA 1.339 57.653 56.287 0.044 0.000 0.929 30 K CB -0.289 32.234 32.500 0.037 0.000 0.713 30 K HN 0.426 nan 8.250 nan 0.000 0.439 31 I N 0.854 121.468 120.570 0.074 0.000 2.252 31 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 31 I C 2.513 178.669 176.117 0.065 0.000 1.102 31 I CA 0.790 62.127 61.300 0.062 0.000 1.385 31 I CB -0.393 37.641 38.000 0.057 0.000 1.064 31 I HN 0.317 nan 8.210 nan 0.000 0.414 32 C N 0.906 120.259 119.300 0.089 0.000 2.432 32 C HA -0.154 4.305 4.460 -0.001 0.000 0.277 32 C C 2.461 177.480 174.990 0.049 0.000 1.249 32 C CA 0.764 59.828 59.018 0.077 0.000 1.725 32 C CB -1.022 26.777 27.740 0.098 0.000 2.028 32 C HN 0.519 nan 8.230 nan 0.000 0.477 33 D N 1.206 121.631 120.400 0.042 0.000 2.133 33 D HA -0.113 4.527 4.640 -0.001 0.000 0.195 33 D C 2.252 178.566 176.300 0.023 0.000 0.997 33 D CA 1.802 55.819 54.000 0.028 0.000 0.840 33 D CB -0.546 40.267 40.800 0.022 0.000 0.947 33 D HN 0.526 nan 8.370 nan 0.000 0.452 34 A N 0.475 123.310 122.820 0.026 0.000 1.873 34 A HA -0.103 4.217 4.320 -0.001 0.000 0.215 34 A C 2.385 179.981 177.584 0.019 0.000 1.186 34 A CA 0.880 52.929 52.037 0.020 0.000 0.616 34 A CB -0.800 18.212 19.000 0.020 0.000 0.823 34 A HN 0.204 nan 8.150 nan 0.000 0.442 35 L N -1.046 120.191 121.223 0.023 0.000 2.042 35 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 35 L C 2.560 179.440 176.870 0.016 0.000 1.076 35 L CA 1.228 56.080 54.840 0.020 0.000 0.749 35 L CB -0.535 41.540 42.059 0.026 0.000 0.893 35 L HN 0.459 nan 8.230 nan 0.000 0.432 36 L N 0.187 121.421 121.223 0.018 0.000 2.046 36 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 36 L C 2.015 178.891 176.870 0.010 0.000 1.077 36 L CA 1.968 56.816 54.840 0.013 0.000 0.747 36 L CB -0.651 41.417 42.059 0.014 0.000 0.896 36 L HN 0.215 nan 8.230 nan 0.000 0.432 37 D N -0.966 119.440 120.400 0.011 0.000 2.104 37 D HA -0.169 4.471 4.640 -0.001 0.000 0.194 37 D C 2.170 178.474 176.300 0.008 0.000 0.994 37 D CA 1.566 55.572 54.000 0.009 0.000 0.830 37 D CB -0.454 40.352 40.800 0.009 0.000 0.959 37 D HN 0.423 nan 8.370 nan 0.000 0.452 38 G N -0.015 108.790 108.800 0.008 0.000 2.421 38 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.216 38 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.216 38 G C 1.709 176.613 174.900 0.006 0.000 1.171 38 G CA 1.261 46.365 45.100 0.007 0.000 0.775 38 G HN 0.438 nan 8.290 nan 0.000 0.543 39 A N 0.831 123.655 122.820 0.006 0.000 1.877 39 A HA -0.022 4.298 4.320 -0.001 0.000 0.216 39 A C 2.450 180.036 177.584 0.003 0.000 1.186 39 A CA 1.678 53.717 52.037 0.004 0.000 0.620 39 A CB -0.404 18.597 19.000 0.002 0.000 0.822 39 A HN 0.362 nan 8.150 nan 0.000 0.443 40 R N -0.393 120.110 120.500 0.004 0.000 2.120 40 R HA -0.085 4.254 4.340 -0.001 0.000 0.234 40 R C 2.140 178.443 176.300 0.005 0.000 1.123 40 R CA 1.577 57.679 56.100 0.004 0.000 0.975 40 R CB -0.228 30.075 30.300 0.005 0.000 0.866 40 R HN 0.500 nan 8.270 nan 0.000 0.446 41 K N 0.073 120.477 120.400 0.005 0.000 2.103 41 K HA -0.039 4.280 4.320 -0.001 0.000 0.204 41 K C 2.020 178.623 176.600 0.005 0.000 1.052 41 K CA 0.878 57.168 56.287 0.005 0.000 0.945 41 K CB 0.081 32.584 32.500 0.005 0.000 0.722 41 K HN -0.028 nan 8.250 nan 0.000 0.443 42 V N 1.447 121.364 119.914 0.005 0.000 2.295 42 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 42 V C 2.333 178.431 176.094 0.006 0.000 1.049 42 V CA 2.079 64.382 62.300 0.005 0.000 1.024 42 V CB -0.652 31.174 31.823 0.005 0.000 0.648 42 V HN 0.352 nan 8.190 nan 0.000 0.447 43 A N 0.119 122.943 122.820 0.006 0.000 1.865 43 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 43 A C 2.431 180.020 177.584 0.008 0.000 1.191 43 A CA 2.470 54.512 52.037 0.008 0.000 0.623 43 A CB -0.957 18.048 19.000 0.008 0.000 0.826 43 A HN 0.594 nan 8.150 nan 0.000 0.444 44 A N -0.682 122.142 122.820 0.008 0.000 1.933 44 A HA 0.135 4.455 4.320 -0.001 0.000 0.218 44 A C 2.430 180.018 177.584 0.006 0.000 1.175 44 A CA 1.904 53.946 52.037 0.007 0.000 0.628 44 A CB -1.428 17.575 19.000 0.007 0.000 0.814 44 A HN 0.829 nan 8.150 nan 0.000 0.444 45 G N -1.180 107.623 108.800 0.005 0.000 2.450 45 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.220 45 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.220 45 G C 1.250 176.152 174.900 0.005 0.000 1.130 45 G CA 1.366 46.469 45.100 0.005 0.000 0.760 45 G HN 0.534 nan 8.290 nan 0.000 0.557 46 C N 0.434 119.737 119.300 0.006 0.000 2.673 46 C HA 0.547 5.006 4.460 -0.001 0.000 0.274 46 C C 2.024 177.018 174.990 0.006 0.000 1.276 46 C CA -0.073 58.948 59.018 0.006 0.000 1.701 46 C CB -0.923 26.821 27.740 0.007 0.000 1.836 46 C HN 0.818 nan 8.230 nan 0.000 0.596 47 G N 0.226 109.030 108.800 0.006 0.000 2.157 47 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.239 47 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.239 47 G C -0.371 174.534 174.900 0.009 0.000 0.982 47 G CA -0.350 44.753 45.100 0.006 0.000 0.650 47 G HN 0.339 nan 8.290 nan 0.000 0.527 48 L N 1.730 122.960 121.223 0.011 0.000 2.313 48 L HA 0.515 4.854 4.340 -0.001 0.000 0.273 48 L C 0.444 177.323 176.870 0.014 0.000 1.028 48 L CA -0.648 54.201 54.840 0.015 0.000 0.871 48 L CB 1.385 43.456 42.059 0.019 0.000 1.242 48 L HN 0.013 nan 8.230 nan 0.000 0.434 49 D N 0.613 121.021 120.400 0.013 0.000 2.349 49 D HA -0.014 4.625 4.640 -0.001 0.000 0.215 49 D C 0.278 176.587 176.300 0.015 0.000 1.016 49 D CA 0.692 54.699 54.000 0.012 0.000 0.870 49 D CB 0.539 41.345 40.800 0.010 0.000 0.917 49 D HN 0.419 nan 8.370 nan 0.000 0.524 50 D N 0.615 121.026 120.400 0.020 0.000 2.945 50 D HA 0.130 4.770 4.640 -0.001 0.000 0.369 50 D C -2.350 173.971 176.300 0.035 0.000 1.294 50 D CA -1.352 52.663 54.000 0.024 0.000 0.778 50 D CB 0.737 41.552 40.800 0.024 0.000 1.188 50 D HN -0.056 nan 8.370 nan 0.000 0.479 51 P HA 0.169 nan 4.420 nan 0.000 0.272 51 P C -0.212 177.105 177.300 0.028 0.000 1.223 51 P CA -0.254 62.866 63.100 0.034 0.000 0.784 51 P CB 0.760 32.467 31.700 0.011 0.000 0.923 52 T N 1.159 115.731 114.554 0.030 0.000 2.799 52 T HA 0.237 4.587 4.350 -0.001 0.000 0.296 52 T C 0.186 174.855 174.700 -0.052 0.000 0.947 52 T CA -0.099 62.006 62.100 0.008 0.000 1.141 52 T CB 0.018 68.903 68.868 0.030 0.000 0.891 52 T HN 0.121 nan 8.240 nan 0.000 0.533 53 V N 5.035 124.936 119.914 -0.022 0.000 2.409 53 V HA 0.484 4.603 4.120 -0.001 0.000 0.291 53 V C -0.159 175.925 176.094 -0.017 0.000 1.020 53 V CA -0.718 61.568 62.300 -0.024 0.000 0.848 53 V CB 1.780 33.597 31.823 -0.009 0.000 0.990 53 V HN 0.674 nan 8.190 nan 0.000 0.430 54 V N 5.494 125.395 119.914 -0.023 0.000 2.604 54 V HA 0.624 4.743 4.120 -0.001 0.000 0.305 54 V C -0.204 175.888 176.094 -0.002 0.000 1.043 54 V CA -0.913 61.381 62.300 -0.010 0.000 0.888 54 V CB 2.252 34.065 31.823 -0.015 0.000 0.995 54 V HN 0.729 nan 8.190 nan 0.000 0.429 55 R N 2.586 123.090 120.500 0.007 0.000 2.407 55 R HA 0.763 5.103 4.340 -0.001 0.000 0.303 55 R C -0.605 175.708 176.300 0.021 0.000 0.981 55 R CA -0.347 55.762 56.100 0.015 0.000 0.905 55 R CB 2.049 32.359 30.300 0.016 0.000 1.099 55 R HN 0.692 nan 8.270 nan 0.000 0.459 56 V N -0.269 119.665 119.914 0.032 0.000 3.126 56 V HA 0.431 4.551 4.120 -0.001 0.000 0.314 56 V C 1.162 177.298 176.094 0.070 0.000 1.138 56 V CA -0.932 61.393 62.300 0.042 0.000 1.034 56 V CB 1.761 33.605 31.823 0.035 0.000 1.075 56 V HN 0.661 nan 8.190 nan 0.000 0.442 57 L N 1.167 122.442 121.223 0.086 0.000 2.023 57 L HA 0.400 4.740 4.340 -0.001 0.000 0.205 57 L C 1.413 178.455 176.870 0.287 0.000 1.073 57 L CA 1.928 56.854 54.840 0.143 0.000 0.745 57 L CB -0.290 41.843 42.059 0.122 0.000 0.900 57 L HN 0.974 nan 8.230 nan 0.000 0.435 58 G N -2.958 105.966 108.800 0.206 0.000 2.630 58 G HA2 0.483 4.442 3.960 -0.001 0.000 0.296 58 G HA3 0.483 4.442 3.960 -0.001 0.000 0.296 58 G C 0.403 175.306 174.900 0.006 0.000 1.285 58 G CA 0.094 45.263 45.100 0.115 0.000 0.958 58 G HN 0.092 nan 8.290 nan 0.000 0.479 59 A N -0.099 122.677 122.820 -0.073 0.000 1.978 59 A HA -0.018 4.302 4.320 -0.001 0.000 0.220 59 A C 2.205 179.753 177.584 -0.060 0.000 1.170 59 A CA 1.272 53.273 52.037 -0.059 0.000 0.636 59 A CB -0.487 18.460 19.000 -0.088 0.000 0.810 59 A HN 0.587 nan 8.150 nan 0.000 0.448 60 I N -0.606 119.916 120.570 -0.081 0.000 2.454 60 I HA -0.212 3.958 4.170 -0.001 0.000 0.254 60 I C 1.960 178.061 176.117 -0.026 0.000 1.156 60 I CA 1.273 62.540 61.300 -0.055 0.000 1.433 60 I CB -0.272 37.693 38.000 -0.059 0.000 1.082 60 I HN 0.264 nan 8.210 nan 0.000 0.432 61 E N 0.614 120.807 120.200 -0.012 0.000 2.427 61 E HA -0.021 4.329 4.350 -0.001 0.000 0.196 61 E C 2.012 178.613 176.600 0.001 0.000 1.028 61 E CA 0.457 56.859 56.400 0.003 0.000 0.864 61 E CB -0.087 29.625 29.700 0.020 0.000 0.813 61 E HN 0.467 nan 8.360 nan 0.000 0.514 62 I N 1.028 121.595 120.570 -0.004 0.000 2.142 62 I HA -0.197 3.973 4.170 -0.001 0.000 0.240 62 I C -0.766 175.347 176.117 -0.007 0.000 1.078 62 I CA 1.090 62.388 61.300 -0.005 0.000 1.343 62 I CB -1.263 36.732 38.000 -0.008 0.000 1.046 62 I HN 0.101 nan 8.210 nan 0.000 0.405 63 P HA -0.180 nan 4.420 nan 0.000 0.215 63 P C 2.015 179.314 177.300 -0.003 0.000 1.157 63 P CA 1.230 64.325 63.100 -0.008 0.000 0.874 63 P CB 0.004 31.698 31.700 -0.010 0.000 0.790 64 V N -0.533 119.380 119.914 -0.001 0.000 2.407 64 V HA -0.181 3.939 4.120 -0.001 0.000 0.248 64 V C 2.134 178.231 176.094 0.005 0.000 1.055 64 V CA 1.772 64.074 62.300 0.003 0.000 1.049 64 V CB -0.771 31.054 31.823 0.004 0.000 0.662 64 V HN -0.092 nan 8.190 nan 0.000 0.455 65 V N 0.208 120.124 119.914 0.003 0.000 2.379 65 V HA -0.109 4.011 4.120 -0.001 0.000 0.245 65 V C 2.766 178.859 176.094 -0.001 0.000 1.044 65 V CA 1.723 64.024 62.300 0.003 0.000 1.036 65 V CB -1.077 30.747 31.823 0.001 0.000 0.664 65 V HN 0.605 nan 8.190 nan 0.000 0.453 66 A N -0.538 122.278 122.820 -0.006 0.000 1.940 66 A HA -0.346 3.974 4.320 -0.001 0.000 0.219 66 A C 2.254 179.841 177.584 0.005 0.000 1.176 66 A CA 2.334 54.365 52.037 -0.009 0.000 0.631 66 A CB -0.594 18.400 19.000 -0.010 0.000 0.814 66 A HN 0.617 nan 8.150 nan 0.000 0.446 67 Q N -0.780 119.025 119.800 0.008 0.000 2.061 67 Q HA -0.280 4.060 4.340 -0.001 0.000 0.204 67 Q C 2.067 178.082 176.000 0.026 0.000 0.984 67 Q CA 2.090 57.903 55.803 0.015 0.000 0.846 67 Q CB -0.170 28.575 28.738 0.011 0.000 0.902 67 Q HN 0.660 nan 8.270 nan 0.000 0.421 68 E N 0.398 120.614 120.200 0.026 0.000 2.051 68 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 68 E C 1.968 178.608 176.600 0.066 0.000 0.991 68 E CA 1.352 57.774 56.400 0.037 0.000 0.799 68 E CB -0.351 29.367 29.700 0.031 0.000 0.748 68 E HN 0.462 nan 8.360 nan 0.000 0.449 69 L N -0.148 121.112 121.223 0.061 0.000 2.131 69 L HA -0.100 4.240 4.340 -0.001 0.000 0.210 69 L C 2.431 179.420 176.870 0.197 0.000 1.092 69 L CA 1.011 55.915 54.840 0.107 0.000 0.759 69 L CB -0.526 41.495 42.059 -0.063 0.000 0.903 69 L HN 0.195 nan 8.230 nan 0.000 0.435 70 A N 0.143 123.021 122.820 0.098 0.000 2.070 70 A HA -0.174 4.146 4.320 -0.001 0.000 0.220 70 A C 2.306 179.943 177.584 0.087 0.000 1.159 70 A CA 1.148 53.240 52.037 0.091 0.000 0.656 70 A CB -0.460 18.569 19.000 0.047 0.000 0.800 70 A HN 0.374 nan 8.150 nan 0.000 0.453 71 R N -1.145 119.402 120.500 0.079 0.000 2.189 71 R HA -0.043 4.296 4.340 -0.001 0.000 0.223 71 R C 1.072 177.382 176.300 0.017 0.000 1.092 71 R CA 1.283 57.408 56.100 0.043 0.000 0.989 71 R CB -0.119 30.201 30.300 0.033 0.000 0.876 71 R HN 0.478 nan 8.270 nan 0.000 0.457 72 N N -0.526 118.186 118.700 0.020 0.000 2.160 72 N HA 0.052 4.791 4.740 -0.001 0.000 0.226 72 N C -1.216 174.034 175.510 -0.433 0.000 1.256 72 N CA 0.010 52.958 53.050 -0.169 0.000 0.890 72 N CB 0.591 38.957 38.487 -0.201 0.000 1.116 72 N HN 0.122 nan 8.380 nan 0.000 0.517 73 H N -1.491 117.582 119.070 0.006 0.000 2.928 73 H HA 0.359 4.915 4.556 -0.001 0.000 0.371 73 H C -0.213 175.119 175.328 0.007 0.000 1.186 73 H CA -0.724 55.328 56.048 0.006 0.000 1.134 73 H CB 1.453 31.219 29.762 0.006 0.000 1.824 73 H HN -0.123 nan 8.280 nan 0.000 0.554 74 D N 0.310 120.785 120.400 0.126 0.000 2.333 74 D HA 0.286 4.925 4.640 -0.001 0.000 0.208 74 D C 0.029 176.369 176.300 0.066 0.000 0.984 74 D CA 0.670 54.713 54.000 0.071 0.000 0.873 74 D CB 0.649 41.480 40.800 0.050 0.000 0.935 74 D HN 0.511 nan 8.370 nan 0.000 0.521 75 A N 0.035 122.904 122.820 0.081 0.000 2.577 75 A HA 0.534 4.854 4.320 -0.001 0.000 0.297 75 A C -1.403 176.193 177.584 0.021 0.000 1.060 75 A CA -0.580 51.483 52.037 0.043 0.000 0.697 75 A CB 1.530 20.548 19.000 0.031 0.000 1.281 75 A HN -0.110 nan 8.150 nan 0.000 0.402 76 V N 1.535 121.448 119.914 -0.002 0.000 2.588 76 V HA 0.570 4.690 4.120 -0.001 0.000 0.304 76 V C -0.482 175.597 176.094 -0.026 0.000 1.042 76 V CA -0.659 61.619 62.300 -0.037 0.000 0.877 76 V CB 1.818 33.618 31.823 -0.038 0.000 0.996 76 V HN 0.765 nan 8.190 nan 0.000 0.425 77 V N 3.768 123.661 119.914 -0.034 0.000 2.370 77 V HA 0.726 4.846 4.120 -0.001 0.000 0.283 77 V C 0.468 176.550 176.094 -0.021 0.000 1.023 77 V CA -0.436 61.852 62.300 -0.021 0.000 0.857 77 V CB 1.582 33.395 31.823 -0.017 0.000 0.985 77 V HN 1.000 nan 8.190 nan 0.000 0.443 78 A N 6.988 129.800 122.820 -0.014 0.000 2.274 78 A HA 0.856 5.176 4.320 -0.001 0.000 0.309 78 A C -0.720 176.862 177.584 -0.002 0.000 1.226 78 A CA -0.385 51.645 52.037 -0.010 0.000 0.853 78 A CB 0.360 19.353 19.000 -0.012 0.000 1.146 78 A HN 0.803 nan 8.150 nan 0.000 0.518 79 L N 2.462 123.688 121.223 0.005 0.000 2.386 79 L HA 0.863 5.203 4.340 -0.001 0.000 0.271 79 L C 0.501 177.389 176.870 0.031 0.000 0.993 79 L CA -0.393 54.456 54.840 0.016 0.000 0.819 79 L CB 2.425 44.495 42.059 0.018 0.000 1.294 79 L HN 0.949 nan 8.230 nan 0.000 0.414 80 G N 1.427 110.252 108.800 0.041 0.000 2.430 80 G HA2 0.561 4.521 3.960 -0.001 0.000 0.300 80 G HA3 0.561 4.521 3.960 -0.001 0.000 0.300 80 G C -2.119 172.829 174.900 0.081 0.000 1.330 80 G CA -0.459 44.683 45.100 0.071 0.000 0.813 80 G HN 0.281 nan 8.290 nan 0.000 0.487 81 V N 0.004 119.999 119.914 0.135 0.000 2.612 81 V HA 0.608 4.728 4.120 -0.001 0.000 0.301 81 V C -0.548 175.657 176.094 0.185 0.000 1.059 81 V CA -0.673 61.707 62.300 0.132 0.000 0.886 81 V CB 1.500 33.397 31.823 0.124 0.000 1.007 81 V HN 0.785 nan 8.190 nan 0.000 0.426 82 V N 6.123 126.109 119.914 0.119 0.000 2.444 82 V HA 0.593 4.713 4.120 -0.001 0.000 0.294 82 V C -0.389 175.896 176.094 0.318 0.000 1.022 82 V CA -0.411 61.989 62.300 0.166 0.000 0.850 82 V CB 1.821 33.636 31.823 -0.013 0.000 0.992 82 V HN 0.730 nan 8.190 nan 0.000 0.426 83 I N 4.096 124.844 120.570 0.296 0.000 2.436 83 I HA 0.510 4.680 4.170 -0.001 0.000 0.289 83 I C 0.373 176.544 176.117 0.090 0.000 1.010 83 I CA -0.625 60.756 61.300 0.134 0.000 1.098 83 I CB 1.776 39.759 38.000 -0.027 0.000 1.266 83 I HN 0.566 nan 8.210 nan 0.000 0.434 84 R N 3.616 123.876 120.500 -0.401 0.000 2.623 84 R HA 0.358 4.697 4.340 -0.001 0.000 0.271 84 R C 0.227 176.439 176.300 -0.146 0.000 1.043 84 R CA 0.436 56.209 56.100 -0.544 0.000 1.083 84 R CB 0.724 30.432 30.300 -0.987 0.000 0.974 84 R HN 0.917 nan 8.270 nan 0.000 0.436 85 G N 0.910 109.697 108.800 -0.022 0.000 3.356 85 G HA2 0.032 3.991 3.960 -0.001 0.000 0.178 85 G HA3 0.032 3.991 3.960 -0.001 0.000 0.178 85 G C -0.115 174.798 174.900 0.022 0.000 1.175 85 G CA -0.221 44.896 45.100 0.029 0.000 0.840 85 G HN 0.544 nan 8.290 nan 0.000 0.658 86 Q N 0.008 119.843 119.800 0.059 0.000 2.396 86 Q HA 0.137 4.477 4.340 -0.001 0.000 0.209 86 Q C 1.105 177.143 176.000 0.062 0.000 0.906 86 Q CA 0.672 56.504 55.803 0.048 0.000 0.927 86 Q CB 0.584 29.353 28.738 0.052 0.000 1.069 86 Q HN 0.586 nan 8.270 nan 0.000 0.523 87 T N -2.653 111.962 114.554 0.102 0.000 2.949 87 T HA 0.434 4.784 4.350 -0.001 0.000 0.287 87 T C -2.169 172.600 174.700 0.116 0.000 1.034 87 T CA -1.926 60.237 62.100 0.106 0.000 1.018 87 T CB 1.938 70.895 68.868 0.149 0.000 1.135 87 T HN -0.274 nan 8.240 nan 0.000 0.532 88 P HA 0.001 nan 4.420 nan 0.000 0.231 88 P C 1.304 178.709 177.300 0.174 0.000 1.158 88 P CA 0.572 63.739 63.100 0.112 0.000 0.763 88 P CB -0.160 31.652 31.700 0.186 0.000 0.805 89 H N -1.394 117.799 119.070 0.204 0.000 2.321 89 H HA -0.200 4.355 4.556 -0.000 0.000 0.295 89 H C 1.785 177.185 175.328 0.121 0.000 1.102 89 H CA 1.558 57.717 56.048 0.185 0.000 1.266 89 H CB -0.978 28.848 29.762 0.106 0.000 1.363 89 H HN 0.191 nan 8.280 nan 0.000 0.492 90 F N 2.289 122.301 119.950 0.102 0.000 2.063 90 F HA -0.291 4.236 4.527 -0.001 0.000 0.298 90 F C 2.105 177.860 175.800 -0.076 0.000 1.109 90 F CA 2.032 60.030 58.000 -0.004 0.000 1.212 90 F CB -0.246 38.744 39.000 -0.016 0.000 0.973 90 F HN 0.066 nan 8.300 nan 0.000 0.480 91 D N -0.589 119.750 120.400 -0.102 0.000 2.116 91 D HA -0.248 4.392 4.640 -0.001 0.000 0.193 91 D C 2.120 178.116 176.300 -0.507 0.000 0.998 91 D CA 2.089 55.850 54.000 -0.398 0.000 0.836 91 D CB -0.776 39.684 40.800 -0.568 0.000 0.951 91 D HN 0.420 nan 8.370 nan 0.000 0.449 92 Y N 0.619 120.875 120.300 -0.073 0.000 2.337 92 Y HA -0.040 4.510 4.550 -0.001 0.000 0.293 92 Y C 2.568 178.407 175.900 -0.102 0.000 1.123 92 Y CA 0.028 58.087 58.100 -0.068 0.000 1.201 92 Y CB -0.705 37.737 38.460 -0.029 0.000 1.011 92 Y HN -0.190 nan 8.280 nan 0.000 0.545 93 V N -1.160 118.737 119.914 -0.027 0.000 2.287 93 V HA -0.350 3.770 4.120 -0.001 0.000 0.248 93 V C 2.318 178.291 176.094 -0.203 0.000 1.053 93 V CA 1.898 64.122 62.300 -0.127 0.000 1.027 93 V CB -0.961 30.745 31.823 -0.194 0.000 0.646 93 V HN 0.527 nan 8.190 nan 0.000 0.447 94 C N -0.114 118.975 119.300 -0.353 0.000 2.429 94 C HA -0.136 4.324 4.460 -0.001 0.000 0.277 94 C C 2.525 177.394 174.990 -0.200 0.000 1.262 94 C CA 0.723 59.532 59.018 -0.349 0.000 1.733 94 C CB -1.104 26.298 27.740 -0.563 0.000 2.010 94 C HN 0.602 nan 8.230 nan 0.000 0.483 95 D N 1.178 121.477 120.400 -0.167 0.000 2.104 95 D HA -0.110 4.530 4.640 -0.001 0.000 0.194 95 D C 2.317 178.590 176.300 -0.044 0.000 0.994 95 D CA 1.857 55.808 54.000 -0.081 0.000 0.830 95 D CB -0.617 40.164 40.800 -0.031 0.000 0.959 95 D HN 0.490 nan 8.370 nan 0.000 0.452 96 A N 0.592 123.393 122.820 -0.032 0.000 1.883 96 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 96 A C 2.566 180.126 177.584 -0.040 0.000 1.186 96 A CA 1.595 53.618 52.037 -0.023 0.000 0.624 96 A CB -0.817 18.173 19.000 -0.017 0.000 0.822 96 A HN 0.160 nan 8.150 nan 0.000 0.444 97 V N -0.377 119.498 119.914 -0.065 0.000 2.295 97 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 97 V C 2.740 178.804 176.094 -0.049 0.000 1.049 97 V CA 2.491 64.755 62.300 -0.061 0.000 1.024 97 V CB -1.414 30.360 31.823 -0.080 0.000 0.648 97 V HN 0.604 nan 8.190 nan 0.000 0.447 98 T N -0.558 113.962 114.554 -0.057 0.000 2.652 98 T HA -0.314 4.036 4.350 -0.001 0.000 0.267 98 T C 1.927 176.610 174.700 -0.029 0.000 1.039 98 T CA 2.091 64.165 62.100 -0.043 0.000 1.153 98 T CB -0.293 68.545 68.868 -0.050 0.000 0.863 98 T HN 0.556 nan 8.240 nan 0.000 0.428 99 Q N 0.368 120.153 119.800 -0.026 0.000 2.061 99 Q HA -0.116 4.224 4.340 -0.001 0.000 0.204 99 Q C 2.540 178.532 176.000 -0.013 0.000 0.984 99 Q CA 1.805 57.598 55.803 -0.015 0.000 0.846 99 Q CB -0.555 28.177 28.738 -0.010 0.000 0.902 99 Q HN 0.577 nan 8.270 nan 0.000 0.421 100 G N 0.984 109.774 108.800 -0.016 0.000 2.404 100 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.215 100 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.215 100 G C 1.419 176.312 174.900 -0.012 0.000 1.174 100 G CA 0.708 45.800 45.100 -0.013 0.000 0.780 100 G HN 0.311 nan 8.290 nan 0.000 0.537 101 L N 0.536 121.749 121.223 -0.015 0.000 2.093 101 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 101 L C 3.169 180.033 176.870 -0.009 0.000 1.085 101 L CA 1.513 56.345 54.840 -0.013 0.000 0.755 101 L CB -0.866 41.183 42.059 -0.016 0.000 0.904 101 L HN 0.203 nan 8.230 nan 0.000 0.435 102 T N -0.740 113.808 114.554 -0.010 0.000 2.708 102 T HA -0.225 4.124 4.350 -0.001 0.000 0.266 102 T C 1.976 176.674 174.700 -0.004 0.000 1.037 102 T CA 1.431 63.527 62.100 -0.007 0.000 1.146 102 T CB -0.217 68.645 68.868 -0.009 0.000 0.865 102 T HN 0.273 nan 8.240 nan 0.000 0.435 103 R N 0.775 121.273 120.500 -0.005 0.000 2.083 103 R HA -0.102 4.238 4.340 -0.001 0.000 0.237 103 R C 2.319 178.619 176.300 -0.000 0.000 1.137 103 R CA 1.428 57.527 56.100 -0.002 0.000 0.951 103 R CB -0.706 29.592 30.300 -0.002 0.000 0.851 103 R HN 0.216 nan 8.270 nan 0.000 0.434 104 V N 1.240 121.154 119.914 -0.000 0.000 2.287 104 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 104 V C 2.537 178.634 176.094 0.005 0.000 1.053 104 V CA 2.151 64.452 62.300 0.003 0.000 1.027 104 V CB -0.611 31.213 31.823 0.002 0.000 0.646 104 V HN 0.675 nan 8.190 nan 0.000 0.447 105 S N 0.202 115.904 115.700 0.003 0.000 2.368 105 S HA -0.158 4.312 4.470 -0.001 0.000 0.225 105 S C 1.937 176.541 174.600 0.006 0.000 1.030 105 S CA 1.734 59.938 58.200 0.005 0.000 0.999 105 S CB -0.617 62.585 63.200 0.003 0.000 0.844 105 S HN 0.533 nan 8.310 nan 0.000 0.459 106 L N 1.009 122.234 121.223 0.004 0.000 2.131 106 L HA 0.028 4.368 4.340 -0.001 0.000 0.206 106 L C 2.367 179.240 176.870 0.004 0.000 1.087 106 L CA 1.079 55.922 54.840 0.004 0.000 0.767 106 L CB -0.683 41.377 42.059 0.002 0.000 0.917 106 L HN 0.202 nan 8.230 nan 0.000 0.441 107 D N 0.162 120.564 120.400 0.005 0.000 2.123 107 D HA -0.162 4.478 4.640 -0.001 0.000 0.196 107 D C 2.287 178.591 176.300 0.008 0.000 0.992 107 D CA 1.866 55.869 54.000 0.005 0.000 0.833 107 D CB 0.011 40.814 40.800 0.005 0.000 0.954 107 D HN 0.315 nan 8.370 nan 0.000 0.455 108 S N -1.281 114.425 115.700 0.010 0.000 2.535 108 S HA 0.101 4.571 4.470 -0.001 0.000 0.214 108 S C 0.672 175.280 174.600 0.014 0.000 0.980 108 S CA 0.154 58.363 58.200 0.014 0.000 0.907 108 S CB 0.266 63.477 63.200 0.019 0.000 0.790 108 S HN -0.019 nan 8.310 nan 0.000 0.510 109 S N 0.941 116.648 115.700 0.011 0.000 3.631 109 S HA -0.120 4.350 4.470 -0.001 0.000 0.366 109 S C -0.156 174.453 174.600 0.015 0.000 0.993 109 S CA 0.977 59.183 58.200 0.011 0.000 1.167 109 S CB -2.213 60.993 63.200 0.009 0.000 0.909 109 S HN 0.781 nan 8.310 nan 0.000 0.478 110 T N 2.118 116.683 114.554 0.017 0.000 2.921 110 T HA 0.507 4.856 4.350 -0.001 0.000 0.297 110 T C -2.926 171.785 174.700 0.018 0.000 1.013 110 T CA -1.418 60.696 62.100 0.022 0.000 0.990 110 T CB 2.066 70.952 68.868 0.031 0.000 1.023 110 T HN -0.181 nan 8.240 nan 0.000 0.447 111 P HA 0.252 nan 4.420 nan 0.000 0.267 111 P C -0.733 176.572 177.300 0.010 0.000 1.209 111 P CA -0.348 62.759 63.100 0.012 0.000 0.763 111 P CB 0.249 31.957 31.700 0.013 0.000 0.816 112 I N 2.523 123.096 120.570 0.004 0.000 2.428 112 I HA 0.350 4.519 4.170 -0.001 0.000 0.279 112 I C 0.522 176.637 176.117 -0.003 0.000 1.040 112 I CA -1.188 60.111 61.300 -0.001 0.000 1.171 112 I CB 0.661 38.659 38.000 -0.003 0.000 1.312 112 I HN 0.273 nan 8.210 nan 0.000 0.470 113 A N 5.154 127.972 122.820 -0.003 0.000 2.440 113 A HA 0.229 4.549 4.320 -0.001 0.000 0.251 113 A C 0.332 177.913 177.584 -0.005 0.000 1.089 113 A CA -0.268 51.767 52.037 -0.003 0.000 0.779 113 A CB -0.007 18.992 19.000 -0.001 0.000 1.022 113 A HN 0.797 nan 8.150 nan 0.000 0.492 114 N N 1.797 120.494 118.700 -0.005 0.000 2.500 114 N HA 0.420 5.159 4.740 -0.001 0.000 0.236 114 N C 0.585 176.093 175.510 -0.003 0.000 1.022 114 N CA 0.096 53.142 53.050 -0.007 0.000 0.935 114 N CB 0.477 38.957 38.487 -0.011 0.000 1.147 114 N HN 0.651 nan 8.380 nan 0.000 0.512 115 G N 2.485 111.284 108.800 -0.001 0.000 3.936 115 G HA2 0.170 4.129 3.960 -0.001 0.000 0.296 115 G HA3 0.170 4.129 3.960 -0.001 0.000 0.296 115 G C -0.278 174.626 174.900 0.008 0.000 1.121 115 G CA -0.161 44.942 45.100 0.004 0.000 0.899 115 G HN 0.398 nan 8.290 nan 0.000 0.542 116 V N 2.125 122.041 119.914 0.002 0.000 2.368 116 V HA 0.271 4.391 4.120 -0.001 0.000 0.266 116 V C 0.497 176.596 176.094 0.008 0.000 1.045 116 V CA -0.630 61.672 62.300 0.004 0.000 0.899 116 V CB 1.128 32.942 31.823 -0.014 0.000 1.006 116 V HN 0.235 nan 8.190 nan 0.000 0.470 117 L N 5.300 126.537 121.223 0.023 0.000 2.455 117 L HA 0.330 4.670 4.340 -0.001 0.000 0.272 117 L C 0.664 177.567 176.870 0.054 0.000 1.174 117 L CA 0.244 55.103 54.840 0.032 0.000 0.869 117 L CB 0.947 43.022 42.059 0.028 0.000 1.130 117 L HN 0.810 nan 8.230 nan 0.000 0.474 118 T N -1.040 113.564 114.554 0.083 0.000 2.991 118 T HA 0.488 4.838 4.350 -0.001 0.000 0.347 118 T C -0.216 174.643 174.700 0.266 0.000 1.122 118 T CA -0.753 61.462 62.100 0.192 0.000 1.062 118 T CB 1.024 69.942 68.868 0.083 0.000 1.043 118 T HN 0.657 nan 8.240 nan 0.000 0.491 119 T N 0.347 115.041 114.554 0.233 0.000 2.930 119 T HA 0.515 4.865 4.350 -0.001 0.000 0.290 119 T C 0.609 175.216 174.700 -0.156 0.000 1.052 119 T CA -0.954 61.170 62.100 0.041 0.000 1.017 119 T CB 1.673 70.539 68.868 -0.003 0.000 1.137 119 T HN 0.194 nan 8.240 nan 0.000 0.511 120 N N 0.761 119.352 118.700 -0.182 0.000 2.333 120 N HA 0.094 4.833 4.740 -0.001 0.000 0.178 120 N C 0.873 176.276 175.510 -0.178 0.000 1.018 120 N CA 1.089 53.983 53.050 -0.260 0.000 0.882 120 N CB 0.027 38.406 38.487 -0.180 0.000 0.984 120 N HN 0.955 nan 8.380 nan 0.000 0.434 121 T N -3.156 111.332 114.554 -0.111 0.000 2.906 121 T HA 0.323 4.672 4.350 -0.001 0.000 0.295 121 T C 0.764 175.424 174.700 -0.066 0.000 1.075 121 T CA -0.803 61.251 62.100 -0.076 0.000 1.005 121 T CB 2.825 71.659 68.868 -0.055 0.000 1.136 121 T HN -0.059 nan 8.240 nan 0.000 0.498 122 E N 0.345 120.513 120.200 -0.054 0.000 2.110 122 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 122 E C 1.433 178.006 176.600 -0.044 0.000 0.988 122 E CA 1.466 57.830 56.400 -0.061 0.000 0.804 122 E CB -0.009 29.672 29.700 -0.031 0.000 0.745 122 E HN 0.791 nan 8.360 nan 0.000 0.458 123 E N 0.681 120.862 120.200 -0.031 0.000 2.085 123 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 123 E C 2.109 178.695 176.600 -0.023 0.000 0.994 123 E CA 1.479 57.865 56.400 -0.022 0.000 0.801 123 E CB -0.164 29.524 29.700 -0.019 0.000 0.743 123 E HN 0.328 nan 8.360 nan 0.000 0.453 124 Q N -0.102 119.680 119.800 -0.029 0.000 2.084 124 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 124 Q C 2.251 178.237 176.000 -0.022 0.000 0.978 124 Q CA 1.432 57.221 55.803 -0.025 0.000 0.844 124 Q CB -0.219 28.502 28.738 -0.029 0.000 0.898 124 Q HN 0.353 nan 8.270 nan 0.000 0.426 125 A N 0.660 123.460 122.820 -0.034 0.000 1.898 125 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 125 A C 2.050 179.620 177.584 -0.023 0.000 1.181 125 A CA 0.991 53.007 52.037 -0.035 0.000 0.620 125 A CB -0.635 18.319 19.000 -0.076 0.000 0.819 125 A HN 0.283 nan 8.150 nan 0.000 0.442 126 L N -0.532 120.677 121.223 -0.024 0.000 2.079 126 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 126 L C 2.079 178.946 176.870 -0.006 0.000 1.081 126 L CA 1.552 56.385 54.840 -0.011 0.000 0.752 126 L CB -0.530 41.524 42.059 -0.009 0.000 0.896 126 L HN 0.285 nan 8.230 nan 0.000 0.433 127 D N -0.034 120.361 120.400 -0.008 0.000 2.378 127 D HA -0.099 4.541 4.640 -0.001 0.000 0.222 127 D C 1.753 178.052 176.300 -0.002 0.000 0.980 127 D CA 0.812 54.809 54.000 -0.005 0.000 0.907 127 D CB 0.224 41.020 40.800 -0.007 0.000 0.899 127 D HN 0.199 nan 8.370 nan 0.000 0.527 128 R N -1.223 119.276 120.500 -0.001 0.000 2.535 128 R HA 0.388 4.727 4.340 -0.001 0.000 0.323 128 R C 1.036 177.339 176.300 0.005 0.000 0.979 128 R CA 0.216 56.317 56.100 0.002 0.000 1.120 128 R CB 0.994 31.296 30.300 0.003 0.000 1.306 128 R HN -0.054 nan 8.270 nan 0.000 0.540 129 A N 0.446 123.270 122.820 0.006 0.000 2.308 129 A HA 0.315 4.635 4.320 -0.001 0.000 0.217 129 A C 1.246 178.836 177.584 0.010 0.000 1.216 129 A CA 0.440 52.483 52.037 0.010 0.000 0.864 129 A CB 0.116 19.124 19.000 0.013 0.000 0.902 129 A HN 0.300 nan 8.150 nan 0.000 0.499 130 G N -0.101 108.704 108.800 0.007 0.000 2.273 130 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.280 130 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.280 130 G C 0.142 175.047 174.900 0.007 0.000 1.047 130 G CA 0.547 45.651 45.100 0.007 0.000 0.869 130 G HN 0.456 nan 8.290 nan 0.000 0.502 131 L N -0.928 120.299 121.223 0.007 0.000 2.476 131 L HA 0.254 4.593 4.340 -0.001 0.000 0.255 131 L C -0.012 176.861 176.870 0.005 0.000 1.218 131 L CA -1.553 53.292 54.840 0.007 0.000 0.819 131 L CB 0.302 42.366 42.059 0.008 0.000 1.119 131 L HN -0.045 nan 8.230 nan 0.000 0.485 132 P HA -0.180 nan 4.420 nan 0.000 0.216 132 P C 1.088 178.390 177.300 0.003 0.000 1.154 132 P CA 1.621 64.724 63.100 0.004 0.000 0.865 132 P CB -0.039 31.663 31.700 0.004 0.000 0.789 133 T N -5.354 109.201 114.554 0.002 0.000 3.122 133 T HA 0.193 4.543 4.350 -0.001 0.000 0.250 133 T C 0.694 175.395 174.700 0.001 0.000 1.067 133 T CA -0.311 61.790 62.100 0.001 0.000 0.966 133 T CB -0.639 68.230 68.868 0.001 0.000 1.002 133 T HN -0.124 nan 8.240 nan 0.000 0.542 134 S N 1.166 116.867 115.700 0.002 0.000 2.572 134 S HA 0.553 5.022 4.470 -0.001 0.000 0.279 134 S C 1.619 176.220 174.600 0.001 0.000 1.341 134 S CA -0.217 57.984 58.200 0.001 0.000 1.043 134 S CB 1.014 64.215 63.200 0.002 0.000 0.887 134 S HN 0.564 nan 8.310 nan 0.000 0.516 135 A N 1.619 124.439 122.820 0.000 0.000 2.016 135 A HA 0.084 4.403 4.320 -0.001 0.000 0.217 135 A C 0.810 178.395 177.584 0.001 0.000 1.162 135 A CA 0.796 52.833 52.037 0.000 0.000 0.662 135 A CB -0.255 18.744 19.000 -0.001 0.000 0.812 135 A HN 0.897 nan 8.150 nan 0.000 0.450 136 E N -1.870 118.331 120.200 0.002 0.000 2.458 136 E HA 0.491 4.841 4.350 -0.001 0.000 0.278 136 E C -2.074 174.528 176.600 0.004 0.000 1.004 136 E CA -0.913 55.489 56.400 0.003 0.000 0.823 136 E CB 0.963 30.664 29.700 0.003 0.000 1.396 136 E HN -0.090 nan 8.360 nan 0.000 0.463 137 D N 0.344 120.746 120.400 0.005 0.000 2.421 137 D HA 0.181 4.821 4.640 -0.001 0.000 0.254 137 D C -0.015 176.288 176.300 0.006 0.000 1.238 137 D CA -0.537 53.467 54.000 0.006 0.000 0.919 137 D CB 1.324 42.127 40.800 0.006 0.000 1.152 137 D HN 0.350 nan 8.370 nan 0.000 0.552 138 K N 1.759 122.163 120.400 0.007 0.000 2.288 138 K HA 0.034 4.353 4.320 -0.001 0.000 0.201 138 K C 1.733 178.338 176.600 0.007 0.000 1.048 138 K CA 0.658 56.949 56.287 0.007 0.000 0.956 138 K CB -0.056 32.449 32.500 0.009 0.000 0.746 138 K HN 0.513 nan 8.250 nan 0.000 0.461 139 G N 1.522 110.328 108.800 0.009 0.000 2.421 139 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.216 139 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.216 139 G C 1.731 176.635 174.900 0.006 0.000 1.171 139 G CA 1.104 46.209 45.100 0.008 0.000 0.775 139 G HN 0.355 nan 8.290 nan 0.000 0.543 140 A N 0.495 123.318 122.820 0.006 0.000 1.877 140 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 140 A C 2.350 179.937 177.584 0.004 0.000 1.186 140 A CA 2.006 54.046 52.037 0.005 0.000 0.620 140 A CB -0.506 18.497 19.000 0.005 0.000 0.822 140 A HN 0.457 nan 8.150 nan 0.000 0.443 141 Q N -0.650 119.153 119.800 0.005 0.000 2.084 141 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 141 Q C 2.410 178.412 176.000 0.004 0.000 0.978 141 Q CA 1.456 57.261 55.803 0.004 0.000 0.844 141 Q CB -0.423 28.317 28.738 0.004 0.000 0.898 141 Q HN 0.682 nan 8.270 nan 0.000 0.426 142 A N 0.450 123.272 122.820 0.003 0.000 1.972 142 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 142 A C 2.185 179.770 177.584 0.002 0.000 1.169 142 A CA 1.844 53.882 52.037 0.002 0.000 0.635 142 A CB -0.713 18.288 19.000 0.002 0.000 0.810 142 A HN 0.325 nan 8.150 nan 0.000 0.446 143 T N -0.531 114.025 114.554 0.002 0.000 2.857 143 T HA -0.063 4.287 4.350 -0.001 0.000 0.266 143 T C 1.878 176.580 174.700 0.004 0.000 1.048 143 T CA 1.334 63.435 62.100 0.002 0.000 1.139 143 T CB -0.341 68.528 68.868 0.002 0.000 0.874 143 T HN 0.167 nan 8.240 nan 0.000 0.455 144 V N 1.987 121.904 119.914 0.005 0.000 2.332 144 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 144 V C 2.925 179.022 176.094 0.006 0.000 1.055 144 V CA 1.760 64.064 62.300 0.005 0.000 1.038 144 V CB -1.283 30.543 31.823 0.005 0.000 0.651 144 V HN 0.526 nan 8.190 nan 0.000 0.450 145 A N 0.100 122.923 122.820 0.005 0.000 1.883 145 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 145 A C 2.461 180.049 177.584 0.006 0.000 1.186 145 A CA 2.343 54.383 52.037 0.005 0.000 0.624 145 A CB -0.933 18.069 19.000 0.004 0.000 0.822 145 A HN 0.586 nan 8.150 nan 0.000 0.444 146 A N -0.263 122.561 122.820 0.006 0.000 1.883 146 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 146 A C 2.214 179.805 177.584 0.012 0.000 1.186 146 A CA 1.647 53.689 52.037 0.008 0.000 0.624 146 A CB -0.695 18.308 19.000 0.005 0.000 0.822 146 A HN 0.486 nan 8.150 nan 0.000 0.444 147 L N -0.935 120.295 121.223 0.011 0.000 2.056 147 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 147 L C 3.118 179.995 176.870 0.012 0.000 1.078 147 L CA 1.066 55.913 54.840 0.013 0.000 0.749 147 L CB -0.650 41.416 42.059 0.011 0.000 0.901 147 L HN 0.443 nan 8.230 nan 0.000 0.433 148 A N -0.209 122.617 122.820 0.010 0.000 1.933 148 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 148 A C 2.356 179.947 177.584 0.012 0.000 1.175 148 A CA 2.361 54.404 52.037 0.010 0.000 0.628 148 A CB -0.868 18.137 19.000 0.008 0.000 0.814 148 A HN 0.418 nan 8.150 nan 0.000 0.444 149 T N 0.158 114.720 114.554 0.012 0.000 2.812 149 T HA 0.091 4.441 4.350 -0.001 0.000 0.264 149 T C 2.242 176.953 174.700 0.018 0.000 1.042 149 T CA 1.276 63.384 62.100 0.014 0.000 1.140 149 T CB -0.430 68.445 68.868 0.012 0.000 0.870 149 T HN 0.582 nan 8.240 nan 0.000 0.445 150 A N 1.606 124.438 122.820 0.019 0.000 1.883 150 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 150 A C 2.312 179.910 177.584 0.024 0.000 1.186 150 A CA 1.296 53.347 52.037 0.024 0.000 0.624 150 A CB -0.969 18.047 19.000 0.026 0.000 0.822 150 A HN 0.462 nan 8.150 nan 0.000 0.444 151 L N -0.906 120.329 121.223 0.019 0.000 2.046 151 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 151 L C 2.817 179.701 176.870 0.023 0.000 1.077 151 L CA 1.788 56.638 54.840 0.017 0.000 0.747 151 L CB -0.867 41.198 42.059 0.011 0.000 0.896 151 L HN 0.363 nan 8.230 nan 0.000 0.432 152 T N 0.168 114.735 114.554 0.023 0.000 2.746 152 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 152 T C 1.971 176.692 174.700 0.036 0.000 1.039 152 T CA 1.177 63.293 62.100 0.027 0.000 1.142 152 T CB -0.205 68.675 68.868 0.020 0.000 0.866 152 T HN 0.177 nan 8.240 nan 0.000 0.444 153 L N 0.464 121.706 121.223 0.032 0.000 2.046 153 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 153 L C 2.833 179.735 176.870 0.053 0.000 1.077 153 L CA 1.272 56.134 54.840 0.035 0.000 0.747 153 L CB -0.459 41.617 42.059 0.028 0.000 0.896 153 L HN 0.163 nan 8.230 nan 0.000 0.432 154 R N 0.267 120.801 120.500 0.057 0.000 2.091 154 R HA -0.256 4.084 4.340 -0.001 0.000 0.238 154 R C 2.237 178.630 176.300 0.155 0.000 1.136 154 R CA 1.927 58.075 56.100 0.081 0.000 0.959 154 R CB -0.072 30.254 30.300 0.044 0.000 0.856 154 R HN 0.182 nan 8.270 nan 0.000 0.437 155 E N 0.440 120.717 120.200 0.129 0.000 2.106 155 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 155 E C 1.882 178.627 176.600 0.242 0.000 0.984 155 E CA 1.172 57.699 56.400 0.212 0.000 0.806 155 E CB -0.119 29.639 29.700 0.096 0.000 0.750 155 E HN 0.427 nan 8.360 nan 0.000 0.458 156 L N -0.235 121.051 121.223 0.105 0.000 2.217 156 L HA 0.025 4.365 4.340 -0.001 0.000 0.211 156 L C 1.523 178.377 176.870 -0.027 0.000 1.107 156 L CA 0.484 55.343 54.840 0.033 0.000 0.783 156 L CB -0.103 41.968 42.059 0.020 0.000 0.919 156 L HN -0.037 nan 8.230 nan 0.000 0.442 157 R N -0.163 120.335 120.500 -0.003 0.000 2.571 157 R HA 0.466 4.806 4.340 -0.001 0.000 0.259 157 R C 0.230 176.427 176.300 -0.173 0.000 1.226 157 R CA -0.312 55.760 56.100 -0.047 0.000 1.157 157 R CB 0.270 30.577 30.300 0.012 0.000 1.220 157 R HN 0.027 nan 8.270 nan 0.000 0.605 158 A N 1.978 124.728 122.820 -0.117 0.000 2.491 158 A HA 0.145 4.465 4.320 -0.001 0.000 0.261 158 A C -0.486 177.043 177.584 -0.092 0.000 1.101 158 A CA 0.284 52.230 52.037 -0.151 0.000 0.772 158 A CB -0.426 18.537 19.000 -0.062 0.000 1.043 158 A HN 0.825 nan 8.150 nan 0.000 0.501 159 H N -0.054 119.016 119.070 0.000 0.000 3.079 159 H HA 0.807 5.363 4.556 -0.001 0.000 0.356 159 H C -0.966 174.362 175.328 0.000 0.000 1.221 159 H CA -0.205 55.843 56.048 0.000 0.000 1.185 159 H CB 1.214 30.976 29.762 0.000 0.000 1.882 159 H HN 0.720 nan 8.280 nan 0.000 0.543 160 S N 0.000 115.792 115.700 0.153 0.000 2.498 160 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 160 S CA 0.000 58.253 58.200 0.088 0.000 1.107 160 S CB 0.000 63.222 63.200 0.036 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517