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 2c9b_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 0.000 177.582 177.584 -0.003 0.000 1.274 15 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 15 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 16 S N -0.411 115.286 115.700 -0.004 0.000 2.414 16 S HA 0.052 4.522 4.470 -0.001 0.000 0.227 16 S C 1.735 176.335 174.600 -0.000 0.000 1.022 16 S CA 1.362 59.562 58.200 -0.002 0.000 0.958 16 S CB 0.046 63.244 63.200 -0.003 0.000 0.797 16 S HN 1.059 nan 8.310 nan 0.000 0.493 17 G N 0.918 109.716 108.800 -0.004 0.000 3.189 17 G HA2 0.293 4.252 3.960 -0.001 0.000 0.225 17 G HA3 0.293 4.252 3.960 -0.001 0.000 0.225 17 G C 0.116 175.016 174.900 0.001 0.000 1.159 17 G CA -0.146 44.952 45.100 -0.004 0.000 0.763 17 G HN 0.368 nan 8.290 nan 0.000 0.549 18 V N 0.803 120.721 119.914 0.006 0.000 2.465 18 V HA 0.535 4.654 4.120 -0.001 0.000 0.279 18 V C -0.230 175.885 176.094 0.035 0.000 1.045 18 V CA -1.208 61.101 62.300 0.015 0.000 0.938 18 V CB 0.765 32.594 31.823 0.010 0.000 0.986 18 V HN 0.326 nan 8.190 nan 0.000 0.467 19 R N 5.876 126.409 120.500 0.054 0.000 2.216 19 R HA 0.530 4.869 4.340 -0.001 0.000 0.332 19 R C -0.785 175.609 176.300 0.157 0.000 1.056 19 R CA -0.379 55.788 56.100 0.112 0.000 0.901 19 R CB 1.057 31.411 30.300 0.090 0.000 1.039 19 R HN 0.663 nan 8.270 nan 0.000 0.456 20 L N 2.197 123.497 121.223 0.128 0.000 2.346 20 L HA 0.735 5.074 4.340 -0.001 0.000 0.276 20 L C -1.020 175.769 176.870 -0.135 0.000 1.006 20 L CA -0.348 54.502 54.840 0.016 0.000 0.817 20 L CB 1.912 43.971 42.059 -0.000 0.000 1.272 20 L HN 0.754 nan 8.230 nan 0.000 0.421 21 A N 5.637 128.279 122.820 -0.297 0.000 2.386 21 A HA 0.869 5.189 4.320 -0.001 0.000 0.311 21 A C -1.202 176.259 177.584 -0.205 0.000 1.068 21 A CA -0.490 51.282 52.037 -0.442 0.000 0.743 21 A CB 1.061 19.538 19.000 -0.873 0.000 1.258 21 A HN 0.644 nan 8.150 nan 0.000 0.429 22 I N 1.544 122.026 120.570 -0.147 0.000 2.498 22 I HA 0.537 4.707 4.170 -0.001 0.000 0.290 22 I C -0.873 175.208 176.117 -0.060 0.000 1.032 22 I CA -0.999 60.254 61.300 -0.079 0.000 1.073 22 I CB 2.070 40.041 38.000 -0.049 0.000 1.251 22 I HN 0.393 nan 8.210 nan 0.000 0.426 23 V N 5.834 125.723 119.914 -0.041 0.000 2.483 23 V HA 0.896 5.016 4.120 -0.001 0.000 0.297 23 V C -0.776 175.314 176.094 -0.006 0.000 1.027 23 V CA -0.076 62.211 62.300 -0.021 0.000 0.855 23 V CB 1.553 33.364 31.823 -0.020 0.000 0.995 23 V HN 0.845 nan 8.190 nan 0.000 0.424 24 A N 4.971 127.795 122.820 0.006 0.000 2.374 24 A HA 0.869 5.188 4.320 -0.001 0.000 0.305 24 A C 0.011 177.617 177.584 0.037 0.000 1.053 24 A CA -0.063 51.987 52.037 0.020 0.000 0.726 24 A CB 1.810 20.822 19.000 0.020 0.000 1.229 24 A HN 1.458 nan 8.150 nan 0.000 0.431 25 S N 1.207 116.939 115.700 0.053 0.000 2.634 25 S HA 0.494 4.963 4.470 -0.001 0.000 0.261 25 S C 0.605 175.266 174.600 0.103 0.000 1.271 25 S CA 0.289 58.538 58.200 0.081 0.000 0.985 25 S CB 1.232 64.489 63.200 0.095 0.000 0.968 25 S HN 0.699 nan 8.310 nan 0.000 0.568 26 S N -1.196 114.583 115.700 0.132 0.000 2.559 26 S HA 0.182 4.652 4.470 -0.001 0.000 0.226 26 S C -0.031 174.651 174.600 0.137 0.000 1.030 26 S CA -0.610 57.655 58.200 0.108 0.000 0.956 26 S CB -0.081 63.155 63.200 0.060 0.000 0.900 26 S HN 0.745 nan 8.310 nan 0.000 0.510 27 W N 5.115 126.422 121.300 0.011 0.000 2.397 27 W HA 0.056 4.720 4.660 0.007 0.000 0.327 27 W C -0.270 176.273 176.519 0.040 0.000 1.421 27 W CA 1.115 58.443 57.345 -0.029 0.000 1.288 27 W CB -0.473 28.983 29.460 -0.008 0.000 1.312 27 W HN 0.445 nan 8.180 nan 0.000 0.559 28 H N 2.866 122.007 119.070 0.119 0.000 3.101 28 H HA -0.143 4.412 4.556 -0.002 0.000 0.350 28 H C 1.231 176.599 175.328 0.066 0.000 1.157 28 H CA 0.832 56.942 56.048 0.104 0.000 1.141 28 H CB -1.435 28.442 29.762 0.192 0.000 1.595 28 H HN 0.701 nan 8.280 nan 0.000 0.406 29 G N 1.907 110.759 108.800 0.086 0.000 2.446 29 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.217 29 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.217 29 G C 1.612 176.551 174.900 0.065 0.000 1.168 29 G CA 1.028 46.162 45.100 0.057 0.000 0.771 29 G HN 0.501 nan 8.290 nan 0.000 0.551 30 K N 0.074 120.514 120.400 0.067 0.000 2.032 30 K HA -0.059 4.261 4.320 -0.001 0.000 0.209 30 K C 2.516 179.148 176.600 0.053 0.000 1.048 30 K CA 1.348 57.666 56.287 0.051 0.000 0.927 30 K CB -0.261 32.267 32.500 0.047 0.000 0.712 30 K HN 0.429 nan 8.250 nan 0.000 0.441 31 I N 0.381 120.994 120.570 0.072 0.000 2.252 31 I HA -0.309 3.861 4.170 -0.001 0.000 0.245 31 I C 2.460 178.611 176.117 0.058 0.000 1.102 31 I CA 0.720 62.054 61.300 0.057 0.000 1.385 31 I CB -0.429 37.603 38.000 0.053 0.000 1.064 31 I HN 0.259 nan 8.210 nan 0.000 0.414 32 C N 0.996 120.343 119.300 0.078 0.000 2.413 32 C HA -0.163 4.297 4.460 -0.001 0.000 0.277 32 C C 2.429 177.446 174.990 0.045 0.000 1.265 32 C CA 0.808 59.867 59.018 0.067 0.000 1.752 32 C CB -1.044 26.747 27.740 0.085 0.000 1.998 32 C HN 0.528 nan 8.230 nan 0.000 0.489 33 D N 0.936 121.360 120.400 0.040 0.000 2.178 33 D HA -0.052 4.587 4.640 -0.001 0.000 0.202 33 D C 2.261 178.574 176.300 0.022 0.000 0.974 33 D CA 1.528 55.545 54.000 0.027 0.000 0.841 33 D CB -0.405 40.409 40.800 0.024 0.000 0.953 33 D HN 0.534 nan 8.370 nan 0.000 0.478 34 A N 0.661 123.496 122.820 0.024 0.000 1.897 34 A HA -0.066 4.254 4.320 -0.001 0.000 0.215 34 A C 2.361 179.955 177.584 0.016 0.000 1.181 34 A CA 0.685 52.733 52.037 0.018 0.000 0.620 34 A CB -0.652 18.359 19.000 0.018 0.000 0.821 34 A HN 0.168 nan 8.150 nan 0.000 0.443 35 L N -1.128 120.107 121.223 0.020 0.000 2.093 35 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 35 L C 2.456 179.334 176.870 0.013 0.000 1.085 35 L CA 0.833 55.683 54.840 0.017 0.000 0.755 35 L CB -0.435 41.637 42.059 0.022 0.000 0.904 35 L HN 0.401 nan 8.230 nan 0.000 0.435 36 L N 0.083 121.314 121.223 0.014 0.000 2.156 36 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 36 L C 1.950 178.824 176.870 0.007 0.000 1.095 36 L CA 1.707 56.553 54.840 0.009 0.000 0.770 36 L CB -0.478 41.588 42.059 0.012 0.000 0.914 36 L HN 0.219 nan 8.230 nan 0.000 0.439 37 D N -1.166 119.239 120.400 0.009 0.000 2.117 37 D HA -0.123 4.517 4.640 -0.001 0.000 0.198 37 D C 2.180 178.483 176.300 0.005 0.000 0.982 37 D CA 1.328 55.333 54.000 0.007 0.000 0.828 37 D CB -0.263 40.542 40.800 0.008 0.000 0.967 37 D HN 0.343 nan 8.370 nan 0.000 0.464 38 G N 0.045 108.848 108.800 0.005 0.000 2.402 38 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.216 38 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.216 38 G C 1.711 176.612 174.900 0.002 0.000 1.162 38 G CA 1.044 46.146 45.100 0.003 0.000 0.777 38 G HN 0.417 nan 8.290 nan 0.000 0.539 39 A N 0.876 123.697 122.820 0.001 0.000 1.877 39 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 39 A C 2.438 180.020 177.584 -0.003 0.000 1.186 39 A CA 1.650 53.685 52.037 -0.003 0.000 0.620 39 A CB -0.426 18.571 19.000 -0.005 0.000 0.822 39 A HN 0.331 nan 8.150 nan 0.000 0.443 40 R N -0.396 120.103 120.500 -0.002 0.000 2.081 40 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 40 R C 2.207 178.507 176.300 0.000 0.000 1.131 40 R CA 1.633 57.733 56.100 -0.001 0.000 0.960 40 R CB -0.281 30.020 30.300 0.001 0.000 0.856 40 R HN 0.514 nan 8.270 nan 0.000 0.436 41 K N 0.124 120.525 120.400 0.001 0.000 2.097 41 K HA -0.069 4.250 4.320 -0.001 0.000 0.205 41 K C 2.035 178.635 176.600 0.001 0.000 1.050 41 K CA 1.003 57.291 56.287 0.001 0.000 0.938 41 K CB 0.007 32.508 32.500 0.002 0.000 0.718 41 K HN -0.003 nan 8.250 nan 0.000 0.442 42 V N 1.245 121.159 119.914 0.000 0.000 2.427 42 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 42 V C 2.286 178.379 176.094 -0.001 0.000 1.051 42 V CA 1.986 64.285 62.300 -0.000 0.000 1.048 42 V CB -0.478 31.344 31.823 -0.001 0.000 0.666 42 V HN 0.344 nan 8.190 nan 0.000 0.456 43 A N -0.005 122.814 122.820 -0.001 0.000 1.873 43 A HA -0.088 4.231 4.320 -0.001 0.000 0.215 43 A C 2.410 179.995 177.584 0.002 0.000 1.186 43 A CA 1.987 54.024 52.037 -0.000 0.000 0.616 43 A CB -0.785 18.214 19.000 -0.001 0.000 0.823 43 A HN 0.553 nan 8.150 nan 0.000 0.442 44 A N -0.638 122.183 122.820 0.002 0.000 1.969 44 A HA 0.161 4.481 4.320 -0.001 0.000 0.218 44 A C 2.303 179.888 177.584 0.002 0.000 1.169 44 A CA 1.759 53.797 52.037 0.003 0.000 0.635 44 A CB -1.171 17.830 19.000 0.003 0.000 0.810 44 A HN 0.743 nan 8.150 nan 0.000 0.445 45 G N -1.874 106.926 108.800 0.001 0.000 2.534 45 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.217 45 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.217 45 G C 1.037 175.938 174.900 0.001 0.000 1.128 45 G CA 1.157 46.258 45.100 0.001 0.000 0.784 45 G HN 0.497 nan 8.290 nan 0.000 0.542 46 C N 0.615 119.915 119.300 0.001 0.000 2.614 46 C HA 0.545 5.005 4.460 -0.001 0.000 0.299 46 C C 1.958 176.948 174.990 0.001 0.000 1.293 46 C CA -0.054 58.964 59.018 0.000 0.000 1.713 46 C CB -0.939 26.801 27.740 -0.000 0.000 1.890 46 C HN 0.729 nan 8.230 nan 0.000 0.602 47 G N 0.854 109.655 108.800 0.002 0.000 2.141 47 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.242 47 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.242 47 G C -0.102 174.801 174.900 0.004 0.000 0.982 47 G CA -0.231 44.871 45.100 0.002 0.000 0.662 47 G HN 0.515 nan 8.290 nan 0.000 0.527 48 L N 2.063 123.290 121.223 0.005 0.000 2.283 48 L HA 0.393 4.733 4.340 -0.001 0.000 0.281 48 L C -0.175 176.700 176.870 0.009 0.000 1.033 48 L CA -1.044 53.801 54.840 0.009 0.000 0.848 48 L CB 0.851 42.916 42.059 0.011 0.000 1.226 48 L HN 0.061 nan 8.230 nan 0.000 0.429 49 D N 1.797 122.203 120.400 0.010 0.000 2.358 49 D HA 0.012 4.652 4.640 -0.001 0.000 0.244 49 D C -0.169 176.138 176.300 0.013 0.000 1.163 49 D CA -0.230 53.775 54.000 0.009 0.000 0.945 49 D CB 0.771 41.577 40.800 0.009 0.000 1.152 49 D HN 0.473 nan 8.370 nan 0.000 0.451 50 D N 1.301 121.708 120.400 0.012 0.000 4.847 50 D HA -0.117 4.523 4.640 -0.001 0.000 0.182 50 D C -1.913 174.400 176.300 0.022 0.000 1.235 50 D CA 0.143 54.152 54.000 0.015 0.000 0.808 50 D CB -0.312 40.497 40.800 0.016 0.000 1.100 50 D HN 0.164 nan 8.370 nan 0.000 0.586 51 P HA 0.089 nan 4.420 nan 0.000 0.275 51 P C -0.241 177.066 177.300 0.012 0.000 1.266 51 P CA -0.470 62.640 63.100 0.017 0.000 0.793 51 P CB 0.696 32.391 31.700 -0.009 0.000 1.074 52 T N 0.535 115.089 114.554 -0.000 0.000 2.727 52 T HA 0.269 4.619 4.350 -0.001 0.000 0.295 52 T C 0.051 174.718 174.700 -0.055 0.000 0.915 52 T CA -0.166 61.932 62.100 -0.003 0.000 1.066 52 T CB -0.175 68.724 68.868 0.051 0.000 0.891 52 T HN 0.074 nan 8.240 nan 0.000 0.516 53 V N 5.292 125.193 119.914 -0.021 0.000 2.384 53 V HA 0.443 4.563 4.120 -0.001 0.000 0.287 53 V C -0.037 176.051 176.094 -0.010 0.000 1.020 53 V CA -0.692 61.594 62.300 -0.022 0.000 0.850 53 V CB 1.647 33.463 31.823 -0.011 0.000 0.987 53 V HN 0.632 nan 8.190 nan 0.000 0.436 54 V N 5.885 125.791 119.914 -0.014 0.000 2.495 54 V HA 0.627 4.747 4.120 -0.001 0.000 0.298 54 V C -0.150 175.946 176.094 0.004 0.000 1.031 54 V CA -0.928 61.371 62.300 -0.002 0.000 0.871 54 V CB 2.107 33.929 31.823 -0.003 0.000 0.988 54 V HN 0.725 nan 8.190 nan 0.000 0.432 55 R N 2.801 123.308 120.500 0.012 0.000 2.474 55 R HA 0.785 5.124 4.340 -0.001 0.000 0.295 55 R C -0.528 175.787 176.300 0.024 0.000 0.980 55 R CA -0.422 55.689 56.100 0.019 0.000 0.934 55 R CB 1.854 32.166 30.300 0.020 0.000 1.101 55 R HN 0.673 nan 8.270 nan 0.000 0.469 56 V N -0.380 119.554 119.914 0.034 0.000 3.141 56 V HA 0.402 4.521 4.120 -0.001 0.000 0.312 56 V C 0.759 176.892 176.094 0.065 0.000 1.157 56 V CA -0.976 61.350 62.300 0.042 0.000 1.041 56 V CB 1.642 33.488 31.823 0.037 0.000 1.071 56 V HN 0.527 nan 8.190 nan 0.000 0.441 57 L N 1.623 122.894 121.223 0.079 0.000 2.034 57 L HA 0.611 4.951 4.340 -0.001 0.000 0.203 57 L C 1.074 178.061 176.870 0.195 0.000 1.074 57 L CA 2.401 57.314 54.840 0.122 0.000 0.748 57 L CB -0.659 41.472 42.059 0.119 0.000 0.905 57 L HN 1.074 nan 8.230 nan 0.000 0.439 58 G N -3.152 105.743 108.800 0.159 0.000 2.685 58 G HA2 0.492 4.452 3.960 -0.001 0.000 0.298 58 G HA3 0.492 4.452 3.960 -0.001 0.000 0.298 58 G C 0.290 175.215 174.900 0.042 0.000 1.277 58 G CA -0.076 45.103 45.100 0.131 0.000 0.986 58 G HN 0.344 nan 8.290 nan 0.000 0.487 59 A N -0.524 122.283 122.820 -0.021 0.000 2.014 59 A HA 0.099 4.418 4.320 -0.001 0.000 0.218 59 A C 2.145 179.700 177.584 -0.049 0.000 1.163 59 A CA 0.935 52.947 52.037 -0.042 0.000 0.652 59 A CB -0.389 18.559 19.000 -0.086 0.000 0.808 59 A HN 0.527 nan 8.150 nan 0.000 0.449 60 I N -0.638 119.899 120.570 -0.056 0.000 2.676 60 I HA -0.156 4.014 4.170 -0.001 0.000 0.259 60 I C 1.794 177.899 176.117 -0.019 0.000 1.194 60 I CA 1.007 62.280 61.300 -0.046 0.000 1.473 60 I CB -0.104 37.865 38.000 -0.050 0.000 1.096 60 I HN 0.239 nan 8.210 nan 0.000 0.443 61 E N 0.469 120.667 120.200 -0.002 0.000 2.481 61 E HA 0.032 4.382 4.350 -0.001 0.000 0.195 61 E C 1.985 178.588 176.600 0.006 0.000 1.047 61 E CA 0.290 56.695 56.400 0.008 0.000 0.867 61 E CB 0.039 29.753 29.700 0.024 0.000 0.858 61 E HN 0.436 nan 8.360 nan 0.000 0.513 62 I N 1.763 122.333 120.570 -0.001 0.000 2.142 62 I HA -0.185 3.985 4.170 -0.001 0.000 0.240 62 I C -0.637 175.477 176.117 -0.005 0.000 1.078 62 I CA 1.121 62.419 61.300 -0.003 0.000 1.343 62 I CB -1.222 36.773 38.000 -0.008 0.000 1.046 62 I HN 0.132 nan 8.210 nan 0.000 0.405 63 P HA -0.144 nan 4.420 nan 0.000 0.218 63 P C 1.892 179.190 177.300 -0.003 0.000 1.148 63 P CA 1.279 64.374 63.100 -0.009 0.000 0.822 63 P CB -0.100 31.592 31.700 -0.014 0.000 0.784 64 V N -0.187 119.727 119.914 -0.001 0.000 2.667 64 V HA -0.120 3.999 4.120 -0.001 0.000 0.252 64 V C 2.333 178.431 176.094 0.008 0.000 1.065 64 V CA 1.335 63.638 62.300 0.004 0.000 1.083 64 V CB -0.576 31.250 31.823 0.004 0.000 0.692 64 V HN -0.096 nan 8.190 nan 0.000 0.468 65 V N 0.137 120.056 119.914 0.007 0.000 2.649 65 V HA 0.022 4.141 4.120 -0.001 0.000 0.248 65 V C 2.670 178.770 176.094 0.010 0.000 1.054 65 V CA 1.412 63.719 62.300 0.010 0.000 1.073 65 V CB -0.718 31.110 31.823 0.009 0.000 0.699 65 V HN 0.563 nan 8.190 nan 0.000 0.463 66 A N -0.566 122.256 122.820 0.004 0.000 2.015 66 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 66 A C 2.230 179.823 177.584 0.014 0.000 1.163 66 A CA 1.671 53.709 52.037 0.003 0.000 0.646 66 A CB -0.422 18.575 19.000 -0.005 0.000 0.806 66 A HN 0.552 nan 8.150 nan 0.000 0.448 67 Q N -0.669 119.139 119.800 0.013 0.000 2.119 67 Q HA -0.234 4.105 4.340 -0.001 0.000 0.201 67 Q C 1.958 177.973 176.000 0.025 0.000 0.972 67 Q CA 1.835 57.648 55.803 0.016 0.000 0.847 67 Q CB -0.066 28.679 28.738 0.011 0.000 0.903 67 Q HN 0.664 nan 8.270 nan 0.000 0.433 68 E N 0.363 120.580 120.200 0.028 0.000 2.072 68 E HA -0.099 4.251 4.350 -0.001 0.000 0.190 68 E C 1.910 178.547 176.600 0.063 0.000 0.982 68 E CA 0.880 57.302 56.400 0.036 0.000 0.803 68 E CB -0.193 29.526 29.700 0.032 0.000 0.755 68 E HN 0.392 nan 8.360 nan 0.000 0.453 69 L N -0.185 121.083 121.223 0.076 0.000 2.201 69 L HA -0.034 4.306 4.340 -0.001 0.000 0.212 69 L C 2.147 179.144 176.870 0.211 0.000 1.105 69 L CA 0.883 55.814 54.840 0.151 0.000 0.775 69 L CB -0.324 41.764 42.059 0.047 0.000 0.913 69 L HN 0.171 nan 8.230 nan 0.000 0.440 70 A N -0.181 122.703 122.820 0.106 0.000 2.206 70 A HA -0.050 4.270 4.320 -0.001 0.000 0.211 70 A C 2.103 179.727 177.584 0.066 0.000 1.158 70 A CA 0.500 52.590 52.037 0.089 0.000 0.761 70 A CB -0.336 18.693 19.000 0.048 0.000 0.801 70 A HN 0.343 nan 8.150 nan 0.000 0.473 71 R N -1.056 119.477 120.500 0.054 0.000 2.310 71 R HA 0.102 4.442 4.340 -0.001 0.000 0.202 71 R C 0.985 177.275 176.300 -0.016 0.000 0.933 71 R CA 0.727 56.838 56.100 0.018 0.000 1.054 71 R CB 0.023 30.331 30.300 0.013 0.000 0.985 71 R HN 0.431 nan 8.270 nan 0.000 0.489 72 N N -0.641 118.036 118.700 -0.038 0.000 2.075 72 N HA 0.038 4.778 4.740 -0.001 0.000 0.226 72 N C -0.876 174.414 175.510 -0.366 0.000 1.343 72 N CA 0.173 53.099 53.050 -0.206 0.000 0.881 72 N CB 0.670 38.986 38.487 -0.286 0.000 1.100 72 N HN 0.107 nan 8.380 nan 0.000 0.495 73 H N -1.024 118.046 119.070 0.001 0.000 2.771 73 H HA 0.382 4.938 4.556 -0.001 0.000 0.367 73 H C -0.060 175.267 175.328 -0.001 0.000 1.172 73 H CA -0.692 55.356 56.048 0.000 0.000 1.186 73 H CB 1.519 31.281 29.762 0.000 0.000 1.790 73 H HN -0.101 nan 8.280 nan 0.000 0.556 74 D N 0.107 120.590 120.400 0.137 0.000 2.305 74 D HA 0.215 4.855 4.640 -0.001 0.000 0.206 74 D C 0.101 176.436 176.300 0.058 0.000 0.974 74 D CA 0.660 54.702 54.000 0.070 0.000 0.871 74 D CB 0.627 41.453 40.800 0.044 0.000 0.947 74 D HN 0.480 nan 8.370 nan 0.000 0.516 75 A N 0.250 123.109 122.820 0.065 0.000 2.574 75 A HA 0.567 4.887 4.320 -0.001 0.000 0.297 75 A C -1.223 176.354 177.584 -0.011 0.000 1.062 75 A CA -0.577 51.473 52.037 0.023 0.000 0.686 75 A CB 1.834 20.840 19.000 0.010 0.000 1.285 75 A HN -0.108 nan 8.150 nan 0.000 0.403 76 V N 1.230 121.130 119.914 -0.023 0.000 2.588 76 V HA 0.598 4.718 4.120 -0.001 0.000 0.304 76 V C -0.569 175.501 176.094 -0.039 0.000 1.042 76 V CA -0.673 61.595 62.300 -0.053 0.000 0.877 76 V CB 1.711 33.508 31.823 -0.043 0.000 0.996 76 V HN 0.715 nan 8.190 nan 0.000 0.425 77 V N 3.549 123.434 119.914 -0.048 0.000 2.357 77 V HA 0.748 4.868 4.120 -0.001 0.000 0.284 77 V C 0.412 176.488 176.094 -0.029 0.000 1.018 77 V CA -0.468 61.812 62.300 -0.032 0.000 0.841 77 V CB 1.550 33.356 31.823 -0.029 0.000 0.991 77 V HN 1.019 nan 8.190 nan 0.000 0.437 78 A N 6.930 129.738 122.820 -0.021 0.000 2.276 78 A HA 0.882 5.202 4.320 -0.001 0.000 0.316 78 A C -0.718 176.861 177.584 -0.008 0.000 1.229 78 A CA -0.390 51.638 52.037 -0.015 0.000 0.851 78 A CB 0.439 19.429 19.000 -0.016 0.000 1.165 78 A HN 0.809 nan 8.150 nan 0.000 0.513 79 L N 2.493 123.715 121.223 -0.001 0.000 2.365 79 L HA 0.853 5.192 4.340 -0.001 0.000 0.273 79 L C 0.483 177.366 176.870 0.022 0.000 1.000 79 L CA -0.427 54.418 54.840 0.009 0.000 0.819 79 L CB 2.376 44.442 42.059 0.011 0.000 1.284 79 L HN 0.901 nan 8.230 nan 0.000 0.418 80 G N 1.469 110.285 108.800 0.026 0.000 2.550 80 G HA2 0.661 4.621 3.960 -0.001 0.000 0.293 80 G HA3 0.661 4.621 3.960 -0.001 0.000 0.293 80 G C -2.016 172.915 174.900 0.052 0.000 1.402 80 G CA -0.464 44.664 45.100 0.046 0.000 0.784 80 G HN 0.286 nan 8.290 nan 0.000 0.482 81 V N -0.273 119.693 119.914 0.086 0.000 2.668 81 V HA 0.629 4.748 4.120 -0.001 0.000 0.304 81 V C -0.698 175.461 176.094 0.109 0.000 1.071 81 V CA -0.704 61.650 62.300 0.090 0.000 0.894 81 V CB 1.623 33.510 31.823 0.107 0.000 1.008 81 V HN 0.738 nan 8.190 nan 0.000 0.425 82 V N 6.044 125.997 119.914 0.065 0.000 2.409 82 V HA 0.550 4.670 4.120 -0.001 0.000 0.290 82 V C -0.361 175.857 176.094 0.206 0.000 1.017 82 V CA -0.303 62.038 62.300 0.068 0.000 0.841 82 V CB 1.718 33.481 31.823 -0.100 0.000 1.003 82 V HN 0.739 nan 8.190 nan 0.000 0.426 83 I N 3.982 124.683 120.570 0.218 0.000 2.460 83 I HA 0.526 4.695 4.170 -0.001 0.000 0.298 83 I C 0.541 176.808 176.117 0.250 0.000 0.989 83 I CA -0.631 60.780 61.300 0.184 0.000 1.173 83 I CB 1.525 39.550 38.000 0.041 0.000 1.338 83 I HN 0.562 nan 8.210 nan 0.000 0.456 84 R N 3.725 124.233 120.500 0.013 0.000 2.442 84 R HA 0.361 4.701 4.340 -0.001 0.000 0.291 84 R C 0.265 176.568 176.300 0.004 0.000 1.069 84 R CA 0.144 56.156 56.100 -0.148 0.000 1.022 84 R CB 0.675 30.597 30.300 -0.630 0.000 0.976 84 R HN 0.888 nan 8.270 nan 0.000 0.443 85 G N 1.887 110.736 108.800 0.081 0.000 3.075 85 G HA2 0.052 4.011 3.960 -0.001 0.000 0.156 85 G HA3 0.052 4.011 3.960 -0.001 0.000 0.156 85 G C -0.061 174.868 174.900 0.047 0.000 1.403 85 G CA -0.253 44.900 45.100 0.088 0.000 1.033 85 G HN 0.658 nan 8.290 nan 0.000 0.589 86 Q N -0.668 119.169 119.800 0.062 0.000 2.217 86 Q HA 0.209 4.549 4.340 -0.001 0.000 0.217 86 Q C 0.321 176.355 176.000 0.057 0.000 0.844 86 Q CA 0.056 55.885 55.803 0.043 0.000 0.957 86 Q CB 1.054 29.814 28.738 0.036 0.000 1.127 86 Q HN 0.580 nan 8.270 nan 0.000 0.503 87 T N -3.199 111.408 114.554 0.090 0.000 2.950 87 T HA 0.394 4.744 4.350 -0.001 0.000 0.288 87 T C -2.327 172.465 174.700 0.153 0.000 1.035 87 T CA -2.100 60.068 62.100 0.113 0.000 1.028 87 T CB 1.343 70.283 68.868 0.120 0.000 1.109 87 T HN -0.247 nan 8.240 nan 0.000 0.514 88 P HA 0.065 nan 4.420 nan 0.000 0.251 88 P C 0.789 178.211 177.300 0.202 0.000 1.251 88 P CA 0.389 63.579 63.100 0.151 0.000 0.763 88 P CB -0.344 31.462 31.700 0.176 0.000 1.067 89 H N -0.944 118.227 119.070 0.168 0.000 2.422 89 H HA -0.167 4.392 4.556 0.004 0.000 0.298 89 H C 1.639 177.029 175.328 0.104 0.000 1.098 89 H CA 1.303 57.455 56.048 0.174 0.000 1.315 89 H CB -0.694 29.133 29.762 0.109 0.000 1.382 89 H HN 0.109 nan 8.280 nan 0.000 0.523 90 F N 1.166 121.079 119.950 -0.061 0.000 2.091 90 F HA -0.258 4.273 4.527 0.006 0.000 0.299 90 F C 1.923 177.583 175.800 -0.232 0.000 1.103 90 F CA 2.098 60.014 58.000 -0.139 0.000 1.228 90 F CB -0.350 38.605 39.000 -0.075 0.000 0.984 90 F HN 0.172 nan 8.300 nan 0.000 0.477 91 D N -0.561 119.702 120.400 -0.229 0.000 2.123 91 D HA -0.224 4.416 4.640 -0.001 0.000 0.196 91 D C 2.050 178.014 176.300 -0.561 0.000 0.992 91 D CA 1.909 55.629 54.000 -0.467 0.000 0.833 91 D CB -0.636 39.795 40.800 -0.615 0.000 0.954 91 D HN 0.417 nan 8.370 nan 0.000 0.455 92 Y N 0.084 120.249 120.300 -0.226 0.000 2.395 92 Y HA 0.004 4.543 4.550 -0.017 0.000 0.293 92 Y C 2.443 178.166 175.900 -0.295 0.000 1.123 92 Y CA 0.058 58.025 58.100 -0.222 0.000 1.227 92 Y CB -0.590 37.770 38.460 -0.166 0.000 1.012 92 Y HN -0.164 nan 8.280 nan 0.000 0.552 93 V N -1.648 118.074 119.914 -0.320 0.000 2.427 93 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 93 V C 2.081 177.993 176.094 -0.304 0.000 1.051 93 V CA 1.639 63.733 62.300 -0.343 0.000 1.048 93 V CB -0.850 30.700 31.823 -0.455 0.000 0.666 93 V HN 0.510 nan 8.190 nan 0.000 0.456 94 C N -0.242 118.816 119.300 -0.404 0.000 2.467 94 C HA -0.038 4.422 4.460 -0.001 0.000 0.279 94 C C 2.432 177.288 174.990 -0.225 0.000 1.347 94 C CA 0.171 58.973 59.018 -0.361 0.000 1.748 94 C CB -0.848 26.564 27.740 -0.548 0.000 1.977 94 C HN 0.560 nan 8.230 nan 0.000 0.501 95 D N 1.506 121.792 120.400 -0.191 0.000 2.117 95 D HA -0.063 4.577 4.640 -0.001 0.000 0.197 95 D C 2.299 178.557 176.300 -0.071 0.000 0.987 95 D CA 1.657 55.595 54.000 -0.103 0.000 0.829 95 D CB -0.455 40.315 40.800 -0.050 0.000 0.961 95 D HN 0.468 nan 8.370 nan 0.000 0.460 96 A N 0.601 123.377 122.820 -0.073 0.000 1.858 96 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 96 A C 2.528 180.075 177.584 -0.062 0.000 1.190 96 A CA 1.529 53.532 52.037 -0.057 0.000 0.617 96 A CB -0.880 18.084 19.000 -0.060 0.000 0.827 96 A HN 0.141 nan 8.150 nan 0.000 0.443 97 V N -0.137 119.727 119.914 -0.084 0.000 2.332 97 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 97 V C 2.720 178.779 176.094 -0.059 0.000 1.055 97 V CA 2.529 64.786 62.300 -0.072 0.000 1.038 97 V CB -1.467 30.303 31.823 -0.089 0.000 0.651 97 V HN 0.617 nan 8.190 nan 0.000 0.450 98 T N -0.498 114.015 114.554 -0.067 0.000 2.652 98 T HA -0.273 4.077 4.350 -0.001 0.000 0.267 98 T C 1.970 176.648 174.700 -0.037 0.000 1.039 98 T CA 1.946 64.015 62.100 -0.052 0.000 1.153 98 T CB -0.275 68.558 68.868 -0.057 0.000 0.863 98 T HN 0.566 nan 8.240 nan 0.000 0.428 99 Q N 0.124 119.903 119.800 -0.035 0.000 2.050 99 Q HA -0.035 4.305 4.340 -0.001 0.000 0.202 99 Q C 2.750 178.737 176.000 -0.021 0.000 0.980 99 Q CA 1.440 57.228 55.803 -0.024 0.000 0.840 99 Q CB -0.561 28.165 28.738 -0.021 0.000 0.898 99 Q HN 0.592 nan 8.270 nan 0.000 0.424 100 G N 1.098 109.884 108.800 -0.025 0.000 2.459 100 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.217 100 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.217 100 G C 1.406 176.296 174.900 -0.017 0.000 1.183 100 G CA 0.735 45.823 45.100 -0.020 0.000 0.776 100 G HN 0.174 nan 8.290 nan 0.000 0.552 101 L N 0.435 121.646 121.223 -0.021 0.000 2.093 101 L HA -0.067 4.273 4.340 -0.001 0.000 0.208 101 L C 3.165 180.027 176.870 -0.013 0.000 1.085 101 L CA 1.509 56.339 54.840 -0.017 0.000 0.755 101 L CB -0.893 41.154 42.059 -0.021 0.000 0.904 101 L HN 0.197 nan 8.230 nan 0.000 0.435 102 T N -0.894 113.651 114.554 -0.015 0.000 2.788 102 T HA -0.204 4.146 4.350 -0.001 0.000 0.268 102 T C 2.036 176.731 174.700 -0.008 0.000 1.044 102 T CA 1.117 63.210 62.100 -0.011 0.000 1.139 102 T CB -0.189 68.671 68.868 -0.013 0.000 0.867 102 T HN 0.258 nan 8.240 nan 0.000 0.454 103 R N 0.602 121.097 120.500 -0.008 0.000 2.193 103 R HA 0.025 4.364 4.340 -0.001 0.000 0.213 103 R C 2.088 178.386 176.300 -0.003 0.000 1.055 103 R CA 0.614 56.711 56.100 -0.006 0.000 0.995 103 R CB -0.132 30.165 30.300 -0.006 0.000 0.893 103 R HN 0.258 nan 8.270 nan 0.000 0.459 104 V N 0.655 120.567 119.914 -0.003 0.000 2.488 104 V HA -0.185 3.935 4.120 -0.001 0.000 0.246 104 V C 2.346 178.442 176.094 0.002 0.000 1.046 104 V CA 1.797 64.097 62.300 0.000 0.000 1.053 104 V CB -0.001 31.822 31.823 -0.000 0.000 0.679 104 V HN 0.485 nan 8.190 nan 0.000 0.458 105 S N 0.799 116.499 115.700 0.000 0.000 2.359 105 S HA -0.167 4.303 4.470 -0.001 0.000 0.224 105 S C 1.915 176.517 174.600 0.003 0.000 1.035 105 S CA 1.666 59.867 58.200 0.002 0.000 1.018 105 S CB -0.620 62.579 63.200 -0.001 0.000 0.876 105 S HN 0.520 nan 8.310 nan 0.000 0.448 106 L N 0.943 122.167 121.223 0.002 0.000 2.307 106 L HA 0.094 4.434 4.340 -0.001 0.000 0.211 106 L C 2.174 179.046 176.870 0.003 0.000 1.099 106 L CA 0.734 55.575 54.840 0.002 0.000 0.816 106 L CB -0.516 41.543 42.059 0.001 0.000 0.952 106 L HN 0.180 nan 8.230 nan 0.000 0.455 107 D N 0.059 120.461 120.400 0.003 0.000 2.144 107 D HA -0.141 4.498 4.640 -0.001 0.000 0.199 107 D C 2.211 178.515 176.300 0.006 0.000 0.984 107 D CA 1.795 55.798 54.000 0.004 0.000 0.834 107 D CB 0.164 40.966 40.800 0.004 0.000 0.955 107 D HN 0.324 nan 8.370 nan 0.000 0.465 108 S N -1.583 114.122 115.700 0.008 0.000 2.540 108 S HA 0.130 4.600 4.470 -0.001 0.000 0.222 108 S C 0.473 175.080 174.600 0.012 0.000 1.008 108 S CA 0.025 58.232 58.200 0.011 0.000 0.939 108 S CB 0.459 63.668 63.200 0.016 0.000 0.865 108 S HN -0.056 nan 8.310 nan 0.000 0.499 109 S N 1.105 116.811 115.700 0.010 0.000 3.608 109 S HA -0.104 4.366 4.470 -0.001 0.000 0.382 109 S C -0.279 174.328 174.600 0.013 0.000 0.945 109 S CA 0.889 59.095 58.200 0.010 0.000 1.256 109 S CB -2.154 61.052 63.200 0.010 0.000 0.913 109 S HN 0.802 nan 8.310 nan 0.000 0.518 110 T N 1.913 116.475 114.554 0.013 0.000 2.952 110 T HA 0.520 4.870 4.350 -0.001 0.000 0.305 110 T C -3.022 171.684 174.700 0.011 0.000 1.064 110 T CA -1.392 60.718 62.100 0.016 0.000 1.008 110 T CB 2.143 71.025 68.868 0.024 0.000 1.078 110 T HN -0.132 nan 8.240 nan 0.000 0.459 111 P HA 0.287 nan 4.420 nan 0.000 0.271 111 P C -0.733 176.568 177.300 0.001 0.000 1.233 111 P CA -0.409 62.694 63.100 0.004 0.000 0.764 111 P CB 0.192 31.894 31.700 0.004 0.000 0.825 112 I N 2.791 123.360 120.570 -0.002 0.000 2.359 112 I HA 0.372 4.542 4.170 -0.001 0.000 0.284 112 I C 0.535 176.646 176.117 -0.010 0.000 1.018 112 I CA -1.118 60.178 61.300 -0.007 0.000 1.173 112 I CB 0.894 38.889 38.000 -0.008 0.000 1.326 112 I HN 0.277 nan 8.210 nan 0.000 0.462 113 A N 5.408 128.221 122.820 -0.012 0.000 2.362 113 A HA 0.273 4.592 4.320 -0.001 0.000 0.276 113 A C 0.275 177.851 177.584 -0.013 0.000 1.153 113 A CA -0.395 51.636 52.037 -0.011 0.000 0.813 113 A CB -0.123 18.871 19.000 -0.011 0.000 1.081 113 A HN 0.781 nan 8.150 nan 0.000 0.507 114 N N 2.182 120.874 118.700 -0.013 0.000 2.415 114 N HA 0.410 5.149 4.740 -0.001 0.000 0.246 114 N C 0.658 176.161 175.510 -0.012 0.000 1.078 114 N CA 0.309 53.350 53.050 -0.015 0.000 0.942 114 N CB 0.534 39.010 38.487 -0.019 0.000 1.140 114 N HN 0.615 nan 8.380 nan 0.000 0.501 115 G N 2.548 111.343 108.800 -0.010 0.000 4.098 115 G HA2 0.191 4.151 3.960 -0.001 0.000 0.300 115 G HA3 0.191 4.151 3.960 -0.001 0.000 0.300 115 G C -0.421 174.478 174.900 -0.001 0.000 1.187 115 G CA -0.212 44.885 45.100 -0.004 0.000 0.964 115 G HN 0.413 nan 8.290 nan 0.000 0.559 116 V N 1.970 121.879 119.914 -0.008 0.000 2.364 116 V HA 0.325 4.445 4.120 -0.001 0.000 0.272 116 V C 0.301 176.392 176.094 -0.006 0.000 1.036 116 V CA -0.590 61.705 62.300 -0.009 0.000 0.880 116 V CB 1.220 33.026 31.823 -0.028 0.000 0.991 116 V HN 0.237 nan 8.190 nan 0.000 0.460 117 L N 5.181 126.409 121.223 0.009 0.000 2.349 117 L HA 0.499 4.838 4.340 -0.001 0.000 0.275 117 L C 0.573 177.465 176.870 0.037 0.000 1.115 117 L CA -0.006 54.846 54.840 0.020 0.000 0.820 117 L CB 1.163 43.236 42.059 0.023 0.000 1.135 117 L HN 0.783 nan 8.230 nan 0.000 0.445 118 T N -1.084 113.509 114.554 0.065 0.000 2.892 118 T HA 0.576 4.925 4.350 -0.001 0.000 0.311 118 T C -0.200 174.620 174.700 0.200 0.000 1.033 118 T CA -0.707 61.494 62.100 0.169 0.000 0.991 118 T CB 1.133 70.085 68.868 0.140 0.000 0.981 118 T HN 0.677 nan 8.240 nan 0.000 0.457 119 T N 0.902 115.564 114.554 0.181 0.000 2.907 119 T HA 0.550 4.900 4.350 -0.001 0.000 0.290 119 T C 0.516 175.172 174.700 -0.073 0.000 1.066 119 T CA -0.945 61.180 62.100 0.041 0.000 1.012 119 T CB 1.740 70.613 68.868 0.008 0.000 1.184 119 T HN 0.257 nan 8.240 nan 0.000 0.522 120 N N 0.778 119.405 118.700 -0.122 0.000 2.258 120 N HA 0.124 4.863 4.740 -0.001 0.000 0.183 120 N C 1.011 176.454 175.510 -0.112 0.000 1.029 120 N CA 1.226 54.165 53.050 -0.184 0.000 0.857 120 N CB -0.264 38.127 38.487 -0.159 0.000 1.008 120 N HN 0.928 nan 8.380 nan 0.000 0.433 121 T N -1.308 113.203 114.554 -0.070 0.000 2.952 121 T HA 0.337 4.687 4.350 -0.001 0.000 0.286 121 T C 0.953 175.627 174.700 -0.043 0.000 1.024 121 T CA -0.723 61.349 62.100 -0.047 0.000 1.029 121 T CB 2.235 71.082 68.868 -0.036 0.000 1.094 121 T HN 0.234 nan 8.240 nan 0.000 0.515 122 E N -0.153 120.023 120.200 -0.039 0.000 2.358 122 E HA -0.072 4.278 4.350 -0.001 0.000 0.195 122 E C 1.674 178.251 176.600 -0.038 0.000 1.010 122 E CA 0.473 56.839 56.400 -0.057 0.000 0.856 122 E CB -0.033 29.633 29.700 -0.056 0.000 0.795 122 E HN 0.750 nan 8.360 nan 0.000 0.504 123 E N 0.864 121.049 120.200 -0.024 0.000 2.150 123 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 123 E C 1.996 178.585 176.600 -0.017 0.000 0.985 123 E CA 1.002 57.392 56.400 -0.017 0.000 0.814 123 E CB 0.082 29.775 29.700 -0.013 0.000 0.752 123 E HN 0.483 nan 8.360 nan 0.000 0.466 124 Q N -0.244 119.543 119.800 -0.021 0.000 2.079 124 Q HA -0.115 4.225 4.340 -0.001 0.000 0.200 124 Q C 2.118 178.109 176.000 -0.015 0.000 0.974 124 Q CA 1.311 57.103 55.803 -0.017 0.000 0.840 124 Q CB -0.093 28.633 28.738 -0.021 0.000 0.898 124 Q HN 0.236 nan 8.270 nan 0.000 0.430 125 A N 0.610 123.416 122.820 -0.023 0.000 1.969 125 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 125 A C 1.993 179.568 177.584 -0.015 0.000 1.169 125 A CA 0.945 52.969 52.037 -0.023 0.000 0.635 125 A CB -0.455 18.513 19.000 -0.054 0.000 0.810 125 A HN 0.271 nan 8.150 nan 0.000 0.445 126 L N -0.901 120.313 121.223 -0.015 0.000 2.156 126 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 126 L C 2.016 178.885 176.870 -0.002 0.000 1.095 126 L CA 1.202 56.038 54.840 -0.006 0.000 0.770 126 L CB -0.309 41.747 42.059 -0.005 0.000 0.914 126 L HN 0.256 nan 8.230 nan 0.000 0.439 127 D N 0.316 120.713 120.400 -0.004 0.000 2.347 127 D HA -0.078 4.561 4.640 -0.001 0.000 0.215 127 D C 1.607 177.907 176.300 -0.001 0.000 0.976 127 D CA 0.758 54.756 54.000 -0.003 0.000 0.884 127 D CB 0.297 41.094 40.800 -0.004 0.000 0.915 127 D HN 0.179 nan 8.370 nan 0.000 0.526 128 R N -0.949 119.551 120.500 0.000 0.000 2.577 128 R HA 0.409 4.748 4.340 -0.001 0.000 0.344 128 R C 1.055 177.358 176.300 0.005 0.000 1.037 128 R CA 0.153 56.254 56.100 0.002 0.000 1.102 128 R CB 1.049 31.351 30.300 0.003 0.000 1.313 128 R HN -0.052 nan 8.270 nan 0.000 0.561 129 A N 0.111 122.935 122.820 0.006 0.000 2.140 129 A HA 0.368 4.687 4.320 -0.001 0.000 0.209 129 A C 1.302 178.891 177.584 0.008 0.000 1.181 129 A CA 0.638 52.681 52.037 0.009 0.000 0.824 129 A CB 0.372 19.379 19.000 0.012 0.000 0.879 129 A HN 0.310 nan 8.150 nan 0.000 0.480 130 G N -0.552 108.252 108.800 0.006 0.000 2.167 130 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.194 130 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.194 130 G C -0.067 174.837 174.900 0.006 0.000 1.027 130 G CA 0.071 45.174 45.100 0.005 0.000 0.717 130 G HN 0.372 nan 8.290 nan 0.000 0.501 131 L N -0.303 120.923 121.223 0.006 0.000 2.466 131 L HA 0.344 4.683 4.340 -0.001 0.000 0.257 131 L C -0.010 176.863 176.870 0.005 0.000 1.189 131 L CA -1.833 53.010 54.840 0.006 0.000 0.813 131 L CB 0.439 42.502 42.059 0.007 0.000 1.118 131 L HN -0.088 nan 8.230 nan 0.000 0.471 132 P HA -0.240 nan 4.420 nan 0.000 0.226 132 P C 0.868 178.170 177.300 0.003 0.000 1.154 132 P CA 1.937 65.039 63.100 0.003 0.000 0.918 132 P CB -0.195 31.508 31.700 0.003 0.000 0.790 133 T N -5.882 108.673 114.554 0.002 0.000 3.174 133 T HA 0.303 4.653 4.350 -0.001 0.000 0.269 133 T C 0.574 175.274 174.700 0.001 0.000 1.017 133 T CA -0.427 61.674 62.100 0.002 0.000 0.899 133 T CB -0.377 68.492 68.868 0.001 0.000 1.077 133 T HN -0.115 nan 8.240 nan 0.000 0.552 134 S N 1.108 116.809 115.700 0.002 0.000 2.600 134 S HA 0.594 5.063 4.470 -0.001 0.000 0.265 134 S C 1.422 176.022 174.600 0.001 0.000 1.325 134 S CA -0.246 57.955 58.200 0.001 0.000 1.002 134 S CB 0.937 64.138 63.200 0.002 0.000 0.921 134 S HN 0.588 nan 8.310 nan 0.000 0.554 135 A N 0.562 123.382 122.820 -0.000 0.000 2.267 135 A HA 0.364 4.683 4.320 -0.001 0.000 0.213 135 A C 0.513 178.097 177.584 0.000 0.000 1.192 135 A CA 0.164 52.201 52.037 -0.000 0.000 0.851 135 A CB 0.040 19.039 19.000 -0.001 0.000 0.881 135 A HN 0.776 nan 8.150 nan 0.000 0.494 136 E N -0.987 119.213 120.200 0.001 0.000 2.388 136 E HA 0.319 4.669 4.350 -0.001 0.000 0.280 136 E C -2.424 174.177 176.600 0.002 0.000 1.019 136 E CA -0.590 55.811 56.400 0.001 0.000 0.806 136 E CB 1.445 31.146 29.700 0.001 0.000 1.246 136 E HN 0.014 nan 8.360 nan 0.000 0.443 137 D N 2.312 122.713 120.400 0.002 0.000 2.346 137 D HA 0.212 4.852 4.640 -0.001 0.000 0.255 137 D C -0.161 176.141 176.300 0.003 0.000 1.276 137 D CA -0.230 53.772 54.000 0.003 0.000 0.941 137 D CB 0.976 41.778 40.800 0.004 0.000 1.199 137 D HN 0.369 nan 8.370 nan 0.000 0.537 138 K N 0.912 121.314 120.400 0.004 0.000 2.365 138 K HA 0.041 4.360 4.320 -0.001 0.000 0.199 138 K C 1.788 178.390 176.600 0.002 0.000 1.045 138 K CA 0.590 56.878 56.287 0.003 0.000 0.962 138 K CB 0.414 32.916 32.500 0.003 0.000 0.759 138 K HN 0.369 nan 8.250 nan 0.000 0.469 139 G N 1.508 110.310 108.800 0.004 0.000 2.408 139 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 139 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 139 G C 1.601 176.502 174.900 0.001 0.000 1.150 139 G CA 0.858 45.960 45.100 0.003 0.000 0.776 139 G HN 0.327 nan 8.290 nan 0.000 0.542 140 A N 0.297 123.117 122.820 0.001 0.000 1.929 140 A HA 0.028 4.347 4.320 -0.001 0.000 0.216 140 A C 2.303 179.887 177.584 -0.001 0.000 1.176 140 A CA 1.721 53.758 52.037 0.000 0.000 0.628 140 A CB -0.331 18.669 19.000 0.001 0.000 0.816 140 A HN 0.414 nan 8.150 nan 0.000 0.444 141 Q N -0.411 119.389 119.800 -0.001 0.000 2.084 141 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 141 Q C 2.393 178.391 176.000 -0.002 0.000 0.978 141 Q CA 1.548 57.350 55.803 -0.001 0.000 0.844 141 Q CB -0.411 28.327 28.738 -0.001 0.000 0.898 141 Q HN 0.678 nan 8.270 nan 0.000 0.426 142 A N 0.341 123.159 122.820 -0.003 0.000 1.902 142 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 142 A C 2.218 179.798 177.584 -0.006 0.000 1.181 142 A CA 1.907 53.941 52.037 -0.005 0.000 0.623 142 A CB -0.850 18.146 19.000 -0.006 0.000 0.818 142 A HN 0.357 nan 8.150 nan 0.000 0.443 143 T N -0.291 114.259 114.554 -0.006 0.000 2.777 143 T HA -0.092 4.258 4.350 -0.001 0.000 0.266 143 T C 1.856 176.553 174.700 -0.005 0.000 1.040 143 T CA 1.451 63.546 62.100 -0.008 0.000 1.141 143 T CB -0.487 68.377 68.868 -0.007 0.000 0.868 143 T HN 0.158 nan 8.240 nan 0.000 0.444 144 V N 1.948 121.860 119.914 -0.004 0.000 2.392 144 V HA -0.188 3.931 4.120 -0.001 0.000 0.249 144 V C 2.924 179.017 176.094 -0.003 0.000 1.059 144 V CA 1.643 63.941 62.300 -0.003 0.000 1.051 144 V CB -1.300 30.521 31.823 -0.002 0.000 0.658 144 V HN 0.543 nan 8.190 nan 0.000 0.455 145 A N 0.037 122.855 122.820 -0.003 0.000 1.902 145 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 145 A C 2.433 180.015 177.584 -0.003 0.000 1.181 145 A CA 2.097 54.132 52.037 -0.003 0.000 0.623 145 A CB -0.754 18.244 19.000 -0.004 0.000 0.818 145 A HN 0.563 nan 8.150 nan 0.000 0.443 146 A N -0.365 122.453 122.820 -0.005 0.000 1.873 146 A HA 0.025 4.345 4.320 -0.001 0.000 0.215 146 A C 2.183 179.766 177.584 -0.002 0.000 1.186 146 A CA 1.415 53.450 52.037 -0.004 0.000 0.616 146 A CB -0.585 18.410 19.000 -0.008 0.000 0.823 146 A HN 0.452 nan 8.150 nan 0.000 0.442 147 L N -0.807 120.414 121.223 -0.002 0.000 2.056 147 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 147 L C 3.097 179.966 176.870 -0.001 0.000 1.078 147 L CA 0.988 55.828 54.840 -0.001 0.000 0.749 147 L CB -0.547 41.512 42.059 -0.001 0.000 0.901 147 L HN 0.442 nan 8.230 nan 0.000 0.433 148 A N -0.151 122.668 122.820 -0.002 0.000 1.902 148 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 148 A C 2.355 179.938 177.584 -0.002 0.000 1.181 148 A CA 2.280 54.316 52.037 -0.002 0.000 0.623 148 A CB -0.887 18.112 19.000 -0.002 0.000 0.818 148 A HN 0.410 nan 8.150 nan 0.000 0.443 149 T N 0.474 115.027 114.554 -0.000 0.000 2.746 149 T HA -0.005 4.344 4.350 -0.001 0.000 0.267 149 T C 2.216 176.917 174.700 0.002 0.000 1.039 149 T CA 1.511 63.612 62.100 0.001 0.000 1.142 149 T CB -0.513 68.356 68.868 0.002 0.000 0.866 149 T HN 0.593 nan 8.240 nan 0.000 0.444 150 A N 1.461 124.282 122.820 0.002 0.000 1.883 150 A HA -0.010 4.309 4.320 -0.001 0.000 0.217 150 A C 2.327 179.909 177.584 -0.004 0.000 1.186 150 A CA 1.284 53.323 52.037 0.003 0.000 0.624 150 A CB -0.960 18.044 19.000 0.007 0.000 0.822 150 A HN 0.474 nan 8.150 nan 0.000 0.444 151 L N -0.704 120.514 121.223 -0.008 0.000 2.131 151 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 151 L C 2.746 179.606 176.870 -0.017 0.000 1.092 151 L CA 1.650 56.480 54.840 -0.017 0.000 0.759 151 L CB -0.688 41.361 42.059 -0.016 0.000 0.903 151 L HN 0.377 nan 8.230 nan 0.000 0.435 152 T N 0.068 114.618 114.554 -0.006 0.000 2.737 152 T HA -0.123 4.227 4.350 -0.001 0.000 0.265 152 T C 1.943 176.646 174.700 0.006 0.000 1.038 152 T CA 1.097 63.197 62.100 0.000 0.000 1.144 152 T CB -0.213 68.657 68.868 0.004 0.000 0.866 152 T HN 0.187 nan 8.240 nan 0.000 0.434 153 L N 0.472 121.698 121.223 0.006 0.000 2.083 153 L HA -0.046 4.293 4.340 -0.001 0.000 0.209 153 L C 2.813 179.691 176.870 0.014 0.000 1.083 153 L CA 1.218 56.065 54.840 0.012 0.000 0.752 153 L CB -0.462 41.604 42.059 0.011 0.000 0.899 153 L HN 0.133 nan 8.230 nan 0.000 0.433 154 R N -0.037 120.459 120.500 -0.007 0.000 2.096 154 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 154 R C 2.287 178.549 176.300 -0.062 0.000 1.127 154 R CA 1.145 57.223 56.100 -0.036 0.000 0.968 154 R CB 0.028 30.289 30.300 -0.066 0.000 0.861 154 R HN 0.264 nan 8.270 nan 0.000 0.440 155 E N 0.432 120.608 120.200 -0.041 0.000 2.106 155 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 155 E C 1.910 178.602 176.600 0.153 0.000 0.984 155 E CA 1.009 57.417 56.400 0.013 0.000 0.806 155 E CB 0.012 29.720 29.700 0.014 0.000 0.750 155 E HN 0.393 nan 8.360 nan 0.000 0.458 156 L N 0.128 121.405 121.223 0.089 0.000 2.478 156 L HA -0.016 4.324 4.340 -0.001 0.000 0.223 156 L C 1.513 178.437 176.870 0.091 0.000 1.140 156 L CA 0.424 55.312 54.840 0.081 0.000 0.842 156 L CB 0.012 42.098 42.059 0.044 0.000 0.953 156 L HN -0.125 nan 8.230 nan 0.000 0.452 157 R N -0.395 120.181 120.500 0.126 0.000 2.602 157 R HA 0.600 4.940 4.340 -0.001 0.000 0.237 157 R C 0.086 176.489 176.300 0.172 0.000 1.219 157 R CA -0.555 55.613 56.100 0.114 0.000 1.121 157 R CB 0.582 30.930 30.300 0.081 0.000 1.408 157 R HN -0.011 nan 8.270 nan 0.000 0.559 158 A N 2.048 124.925 122.820 0.096 0.000 2.484 158 A HA 0.192 4.512 4.320 -0.001 0.000 0.268 158 A C -0.507 177.150 177.584 0.123 0.000 1.114 158 A CA 0.282 52.346 52.037 0.044 0.000 0.780 158 A CB -0.389 18.623 19.000 0.020 0.000 1.061 158 A HN 0.815 nan 8.150 nan 0.000 0.505 159 H N 0.489 119.559 119.070 0.001 0.000 3.042 159 H HA 0.680 5.235 4.556 -0.001 0.000 0.346 159 H C -0.298 175.030 175.328 0.000 0.000 1.294 159 H CA -0.103 55.945 56.048 0.001 0.000 1.141 159 H CB 0.421 30.183 29.762 0.001 0.000 1.872 159 H HN 1.374 nan 8.280 nan 0.000 0.541 160 S N 0.000 115.756 115.700 0.093 0.000 2.498 160 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 160 S CA 0.000 58.229 58.200 0.048 0.000 1.107 160 S CB 0.000 63.260 63.200 0.099 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517