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_A DATA FIRST_RESID 14 DATA SEQUENCE DASGVRLAIV ASSWHGKICD ALLDGARKVA AGCGLDDPTV VRVLGAIEIP DATA SEQUENCE VVAQELARNH DAVVALGVVI RGQTPHFDYV CDAVTQGLTR VSLDSSTPIA DATA SEQUENCE NGVLTTNTEE QALDRAGLPT SAEDKGAQAT VAALATALTL RELRAHS 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.299 176.300 -0.001 0.000 2.045 14 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 15 A N -0.203 122.615 122.820 -0.004 0.000 2.952 15 A HA -0.191 4.130 4.320 0.001 0.000 0.252 15 A C 1.630 179.214 177.584 -0.001 0.000 1.323 15 A CA 2.201 54.236 52.037 -0.003 0.000 0.957 15 A CB -2.982 16.018 19.000 -0.001 0.000 1.130 15 A HN 1.112 nan 8.150 nan 0.000 0.799 16 S N -1.095 114.604 115.700 -0.001 0.000 2.447 16 S HA 0.166 4.637 4.470 0.001 0.000 0.233 16 S C 1.716 176.317 174.600 0.000 0.000 1.006 16 S CA 1.657 59.858 58.200 0.001 0.000 0.957 16 S CB -0.587 62.613 63.200 0.001 0.000 0.773 16 S HN 1.885 nan 8.310 nan 0.000 0.507 17 G N 0.671 109.469 108.800 -0.004 0.000 3.042 17 G HA2 0.366 4.327 3.960 0.001 0.000 0.212 17 G HA3 0.366 4.327 3.960 0.001 0.000 0.212 17 G C 0.151 175.048 174.900 -0.005 0.000 1.166 17 G CA -0.221 44.875 45.100 -0.006 0.000 0.767 17 G HN 0.410 nan 8.290 nan 0.000 0.546 18 V N 1.541 121.455 119.914 0.001 0.000 2.555 18 V HA 0.218 4.339 4.120 0.001 0.000 0.286 18 V C 0.281 176.389 176.094 0.024 0.000 1.044 18 V CA -0.378 61.926 62.300 0.008 0.000 1.026 18 V CB 0.906 32.735 31.823 0.010 0.000 0.981 18 V HN 0.263 nan 8.190 nan 0.000 0.480 19 R N 4.522 125.040 120.500 0.031 0.000 2.198 19 R HA 0.493 4.834 4.340 0.001 0.000 0.339 19 R C -0.900 175.500 176.300 0.166 0.000 1.020 19 R CA -0.666 55.472 56.100 0.064 0.000 0.864 19 R CB 0.994 31.277 30.300 -0.028 0.000 1.105 19 R HN 0.474 nan 8.270 nan 0.000 0.463 20 L N 2.281 123.615 121.223 0.185 0.000 2.322 20 L HA 0.650 4.990 4.340 0.001 0.000 0.281 20 L C -0.886 176.021 176.870 0.061 0.000 1.014 20 L CA -0.371 54.538 54.840 0.115 0.000 0.815 20 L CB 1.801 43.889 42.059 0.049 0.000 1.247 20 L HN 0.718 nan 8.230 nan 0.000 0.421 21 A N 5.836 128.567 122.820 -0.149 0.000 2.355 21 A HA 0.876 5.196 4.320 0.001 0.000 0.324 21 A C -1.023 176.463 177.584 -0.164 0.000 1.117 21 A CA -0.517 51.309 52.037 -0.351 0.000 0.785 21 A CB 0.931 19.462 19.000 -0.782 0.000 1.254 21 A HN 0.667 nan 8.150 nan 0.000 0.453 22 I N 1.684 122.179 120.570 -0.125 0.000 2.478 22 I HA 0.442 4.613 4.170 0.001 0.000 0.287 22 I C -0.785 175.295 176.117 -0.061 0.000 1.042 22 I CA -0.876 60.383 61.300 -0.068 0.000 1.067 22 I CB 2.014 39.992 38.000 -0.037 0.000 1.233 22 I HN 0.398 nan 8.210 nan 0.000 0.431 23 V N 6.135 126.021 119.914 -0.047 0.000 2.409 23 V HA 0.889 5.010 4.120 0.001 0.000 0.291 23 V C -0.497 175.592 176.094 -0.010 0.000 1.020 23 V CA -0.085 62.197 62.300 -0.030 0.000 0.848 23 V CB 1.478 33.281 31.823 -0.032 0.000 0.990 23 V HN 0.818 nan 8.190 nan 0.000 0.430 24 A N 5.268 128.091 122.820 0.004 0.000 2.335 24 A HA 0.810 5.131 4.320 0.001 0.000 0.304 24 A C 0.166 177.773 177.584 0.037 0.000 1.118 24 A CA -0.065 51.985 52.037 0.021 0.000 0.757 24 A CB 1.411 20.424 19.000 0.022 0.000 1.188 24 A HN 1.450 nan 8.150 nan 0.000 0.460 25 S N 1.683 117.415 115.700 0.053 0.000 2.606 25 S HA 0.385 4.856 4.470 0.001 0.000 0.257 25 S C 0.712 175.378 174.600 0.110 0.000 1.327 25 S CA 0.362 58.613 58.200 0.085 0.000 0.984 25 S CB 0.981 64.238 63.200 0.094 0.000 0.941 25 S HN 0.693 nan 8.310 nan 0.000 0.576 26 S N -1.607 114.183 115.700 0.150 0.000 2.604 26 S HA 0.201 4.672 4.470 0.001 0.000 0.235 26 S C -0.485 174.197 174.600 0.138 0.000 1.043 26 S CA -0.574 57.696 58.200 0.117 0.000 0.997 26 S CB -0.165 63.074 63.200 0.065 0.000 0.956 26 S HN 0.691 nan 8.310 nan 0.000 0.535 27 W N 4.683 125.974 121.300 -0.015 0.000 2.322 27 W HA 0.194 4.855 4.660 0.002 0.000 0.328 27 W C 0.427 176.912 176.519 -0.057 0.000 1.395 27 W CA 0.987 58.269 57.345 -0.104 0.000 1.267 27 W CB -0.206 29.201 29.460 -0.088 0.000 1.259 27 W HN 0.387 nan 8.180 nan 0.000 0.560 28 H N 1.885 121.053 119.070 0.162 0.000 2.882 28 H HA -0.154 4.402 4.556 0.001 0.000 0.340 28 H C 1.246 176.614 175.328 0.067 0.000 1.195 28 H CA 0.623 56.734 56.048 0.105 0.000 1.152 28 H CB -1.463 28.389 29.762 0.151 0.000 1.590 28 H HN 0.823 nan 8.280 nan 0.000 0.421 29 G N 1.096 109.942 108.800 0.076 0.000 2.442 29 G HA2 -0.309 3.652 3.960 0.001 0.000 0.219 29 G HA3 -0.309 3.652 3.960 0.001 0.000 0.219 29 G C 1.605 176.540 174.900 0.058 0.000 1.141 29 G CA 1.035 46.166 45.100 0.051 0.000 0.763 29 G HN 0.523 nan 8.290 nan 0.000 0.554 30 K N 0.202 120.637 120.400 0.058 0.000 2.063 30 K HA -0.029 4.292 4.320 0.001 0.000 0.208 30 K C 2.423 179.057 176.600 0.056 0.000 1.048 30 K CA 1.245 57.561 56.287 0.048 0.000 0.928 30 K CB -0.273 32.252 32.500 0.042 0.000 0.713 30 K HN 0.395 nan 8.250 nan 0.000 0.442 31 I N 0.609 121.228 120.570 0.081 0.000 2.286 31 I HA -0.295 3.876 4.170 0.001 0.000 0.245 31 I C 2.469 178.629 176.117 0.072 0.000 1.104 31 I CA 0.691 62.034 61.300 0.071 0.000 1.397 31 I CB -0.361 37.684 38.000 0.076 0.000 1.072 31 I HN 0.307 nan 8.210 nan 0.000 0.417 32 C N 0.907 120.264 119.300 0.095 0.000 2.425 32 C HA -0.169 4.292 4.460 0.001 0.000 0.277 32 C C 2.420 177.442 174.990 0.053 0.000 1.280 32 C CA 0.941 60.008 59.018 0.081 0.000 1.744 32 C CB -1.015 26.785 27.740 0.100 0.000 1.989 32 C HN 0.519 nan 8.230 nan 0.000 0.491 33 D N 0.747 121.175 120.400 0.046 0.000 2.144 33 D HA -0.029 4.612 4.640 0.001 0.000 0.200 33 D C 2.265 178.580 176.300 0.026 0.000 0.978 33 D CA 1.486 55.505 54.000 0.031 0.000 0.833 33 D CB -0.443 40.372 40.800 0.026 0.000 0.961 33 D HN 0.494 nan 8.370 nan 0.000 0.470 34 A N 0.484 123.321 122.820 0.028 0.000 1.898 34 A HA -0.078 4.243 4.320 0.001 0.000 0.216 34 A C 2.315 179.912 177.584 0.020 0.000 1.181 34 A CA 0.746 52.796 52.037 0.022 0.000 0.620 34 A CB -0.726 18.288 19.000 0.022 0.000 0.819 34 A HN 0.190 nan 8.150 nan 0.000 0.442 35 L N -0.997 120.241 121.223 0.025 0.000 2.046 35 L HA -0.182 4.159 4.340 0.001 0.000 0.208 35 L C 2.533 179.413 176.870 0.017 0.000 1.077 35 L CA 1.125 55.978 54.840 0.021 0.000 0.747 35 L CB -0.502 41.573 42.059 0.026 0.000 0.896 35 L HN 0.455 nan 8.230 nan 0.000 0.432 36 L N 0.145 121.379 121.223 0.018 0.000 2.056 36 L HA -0.217 4.124 4.340 0.001 0.000 0.207 36 L C 1.993 178.869 176.870 0.010 0.000 1.078 36 L CA 1.932 56.780 54.840 0.013 0.000 0.749 36 L CB -0.615 41.453 42.059 0.015 0.000 0.901 36 L HN 0.207 nan 8.230 nan 0.000 0.433 37 D N -1.016 119.391 120.400 0.012 0.000 2.117 37 D HA -0.146 4.495 4.640 0.001 0.000 0.197 37 D C 2.165 178.469 176.300 0.008 0.000 0.987 37 D CA 1.438 55.444 54.000 0.010 0.000 0.829 37 D CB -0.356 40.450 40.800 0.011 0.000 0.961 37 D HN 0.415 nan 8.370 nan 0.000 0.460 38 G N -0.018 108.788 108.800 0.009 0.000 2.418 38 G HA2 -0.169 3.792 3.960 0.001 0.000 0.217 38 G HA3 -0.169 3.792 3.960 0.001 0.000 0.217 38 G C 1.704 176.607 174.900 0.006 0.000 1.158 38 G CA 1.073 46.178 45.100 0.007 0.000 0.771 38 G HN 0.418 nan 8.290 nan 0.000 0.545 39 A N 0.941 123.764 122.820 0.005 0.000 1.877 39 A HA -0.034 4.287 4.320 0.001 0.000 0.216 39 A C 2.442 180.028 177.584 0.003 0.000 1.186 39 A CA 1.685 53.724 52.037 0.003 0.000 0.620 39 A CB -0.415 18.586 19.000 0.001 0.000 0.822 39 A HN 0.353 nan 8.150 nan 0.000 0.443 40 R N -0.520 119.982 120.500 0.004 0.000 2.115 40 R HA -0.074 4.266 4.340 0.001 0.000 0.230 40 R C 2.164 178.467 176.300 0.005 0.000 1.111 40 R CA 1.537 57.640 56.100 0.005 0.000 0.976 40 R CB -0.212 30.091 30.300 0.005 0.000 0.870 40 R HN 0.494 nan 8.270 nan 0.000 0.445 41 K N 0.053 120.456 120.400 0.005 0.000 2.103 41 K HA -0.036 4.285 4.320 0.001 0.000 0.204 41 K C 1.996 178.599 176.600 0.005 0.000 1.052 41 K CA 0.844 57.134 56.287 0.005 0.000 0.945 41 K CB 0.125 32.628 32.500 0.005 0.000 0.722 41 K HN -0.031 nan 8.250 nan 0.000 0.443 42 V N 1.303 121.219 119.914 0.004 0.000 2.358 42 V HA -0.254 3.867 4.120 0.001 0.000 0.246 42 V C 2.293 178.389 176.094 0.004 0.000 1.047 42 V CA 2.049 64.351 62.300 0.004 0.000 1.035 42 V CB -0.592 31.233 31.823 0.003 0.000 0.658 42 V HN 0.349 nan 8.190 nan 0.000 0.452 43 A N 0.115 122.938 122.820 0.005 0.000 1.883 43 A HA -0.173 4.148 4.320 0.001 0.000 0.217 43 A C 2.430 180.018 177.584 0.007 0.000 1.186 43 A CA 2.325 54.366 52.037 0.007 0.000 0.624 43 A CB -0.897 18.107 19.000 0.008 0.000 0.822 43 A HN 0.579 nan 8.150 nan 0.000 0.444 44 A N -0.628 122.196 122.820 0.007 0.000 1.933 44 A HA 0.136 4.457 4.320 0.001 0.000 0.218 44 A C 2.416 180.004 177.584 0.005 0.000 1.175 44 A CA 1.885 53.925 52.037 0.007 0.000 0.628 44 A CB -1.399 17.605 19.000 0.006 0.000 0.814 44 A HN 0.797 nan 8.150 nan 0.000 0.444 45 G N -1.118 107.685 108.800 0.005 0.000 2.450 45 G HA2 -0.220 3.740 3.960 0.001 0.000 0.220 45 G HA3 -0.220 3.740 3.960 0.001 0.000 0.220 45 G C 1.210 176.112 174.900 0.004 0.000 1.130 45 G CA 1.353 46.455 45.100 0.004 0.000 0.760 45 G HN 0.540 nan 8.290 nan 0.000 0.557 46 C N 0.671 119.973 119.300 0.004 0.000 2.625 46 C HA 0.548 5.009 4.460 0.001 0.000 0.285 46 C C 2.001 176.994 174.990 0.004 0.000 1.279 46 C CA -0.247 58.773 59.018 0.004 0.000 1.698 46 C CB -1.047 26.695 27.740 0.004 0.000 1.821 46 C HN 0.809 nan 8.230 nan 0.000 0.600 47 G N 0.435 109.238 108.800 0.005 0.000 2.141 47 G HA2 -0.195 3.766 3.960 0.001 0.000 0.242 47 G HA3 -0.195 3.766 3.960 0.001 0.000 0.242 47 G C -0.380 174.524 174.900 0.007 0.000 0.982 47 G CA -0.285 44.818 45.100 0.005 0.000 0.662 47 G HN 0.365 nan 8.290 nan 0.000 0.527 48 L N 1.392 122.621 121.223 0.009 0.000 2.283 48 L HA 0.515 4.856 4.340 0.001 0.000 0.281 48 L C 0.459 177.337 176.870 0.013 0.000 1.033 48 L CA -0.678 54.170 54.840 0.013 0.000 0.848 48 L CB 1.392 43.461 42.059 0.016 0.000 1.226 48 L HN 0.008 nan 8.230 nan 0.000 0.429 49 D N 0.579 120.986 120.400 0.012 0.000 2.350 49 D HA -0.000 4.640 4.640 0.001 0.000 0.213 49 D C 0.301 176.610 176.300 0.014 0.000 1.031 49 D CA 0.687 54.694 54.000 0.012 0.000 0.861 49 D CB 0.571 41.377 40.800 0.009 0.000 0.926 49 D HN 0.403 nan 8.370 nan 0.000 0.520 50 D N 0.532 120.943 120.400 0.019 0.000 2.952 50 D HA 0.124 4.765 4.640 0.001 0.000 0.373 50 D C -2.334 173.988 176.300 0.037 0.000 1.360 50 D CA -1.323 52.692 54.000 0.024 0.000 0.788 50 D CB 0.661 41.475 40.800 0.023 0.000 1.192 50 D HN -0.029 nan 8.370 nan 0.000 0.462 51 P HA 0.101 nan 4.420 nan 0.000 0.269 51 P C -0.179 177.142 177.300 0.036 0.000 1.209 51 P CA -0.127 62.997 63.100 0.040 0.000 0.776 51 P CB 0.640 32.350 31.700 0.016 0.000 0.876 52 T N 1.779 116.362 114.554 0.048 0.000 2.784 52 T HA 0.208 4.559 4.350 0.001 0.000 0.291 52 T C 0.281 174.951 174.700 -0.050 0.000 0.942 52 T CA -0.059 62.049 62.100 0.014 0.000 1.161 52 T CB -0.082 68.799 68.868 0.022 0.000 0.885 52 T HN 0.127 nan 8.240 nan 0.000 0.534 53 V N 5.163 125.064 119.914 -0.022 0.000 2.448 53 V HA 0.539 4.659 4.120 0.001 0.000 0.295 53 V C -0.116 175.967 176.094 -0.018 0.000 1.025 53 V CA -0.672 61.614 62.300 -0.024 0.000 0.859 53 V CB 1.829 33.647 31.823 -0.009 0.000 0.988 53 V HN 0.665 nan 8.190 nan 0.000 0.431 54 V N 5.388 125.288 119.914 -0.024 0.000 2.789 54 V HA 0.673 4.794 4.120 0.001 0.000 0.311 54 V C -0.517 175.575 176.094 -0.004 0.000 1.073 54 V CA -0.964 61.328 62.300 -0.013 0.000 0.921 54 V CB 2.484 34.295 31.823 -0.021 0.000 1.009 54 V HN 0.747 nan 8.190 nan 0.000 0.426 55 R N 2.402 122.905 120.500 0.006 0.000 2.514 55 R HA 0.795 5.136 4.340 0.001 0.000 0.301 55 R C -0.592 175.722 176.300 0.022 0.000 0.962 55 R CA -0.488 55.622 56.100 0.016 0.000 0.882 55 R CB 1.884 32.195 30.300 0.019 0.000 1.143 55 R HN 0.700 nan 8.270 nan 0.000 0.452 56 V N -0.217 119.717 119.914 0.033 0.000 3.126 56 V HA 0.406 4.527 4.120 0.001 0.000 0.314 56 V C 0.871 177.010 176.094 0.074 0.000 1.138 56 V CA -0.959 61.367 62.300 0.044 0.000 1.034 56 V CB 1.719 33.563 31.823 0.035 0.000 1.075 56 V HN 0.558 nan 8.190 nan 0.000 0.442 57 L N 1.952 123.232 121.223 0.095 0.000 2.007 57 L HA 0.562 4.902 4.340 0.001 0.000 0.205 57 L C 1.070 178.104 176.870 0.273 0.000 1.073 57 L CA 2.410 57.346 54.840 0.161 0.000 0.744 57 L CB -0.724 41.433 42.059 0.162 0.000 0.898 57 L HN 1.083 nan 8.230 nan 0.000 0.435 58 G N -3.353 105.562 108.800 0.192 0.000 2.600 58 G HA2 0.492 4.452 3.960 0.001 0.000 0.303 58 G HA3 0.492 4.452 3.960 0.001 0.000 0.303 58 G C 0.408 175.308 174.900 0.000 0.000 1.253 58 G CA -0.105 45.048 45.100 0.089 0.000 0.974 58 G HN 0.371 nan 8.290 nan 0.000 0.483 59 A N -0.176 122.604 122.820 -0.068 0.000 1.978 59 A HA -0.022 4.299 4.320 0.001 0.000 0.220 59 A C 2.214 179.757 177.584 -0.068 0.000 1.170 59 A CA 1.294 53.294 52.037 -0.063 0.000 0.636 59 A CB -0.484 18.458 19.000 -0.098 0.000 0.810 59 A HN 0.576 nan 8.150 nan 0.000 0.448 60 I N -0.609 119.910 120.570 -0.086 0.000 2.454 60 I HA -0.205 3.965 4.170 0.001 0.000 0.254 60 I C 1.966 178.064 176.117 -0.031 0.000 1.156 60 I CA 1.229 62.491 61.300 -0.064 0.000 1.433 60 I CB -0.239 37.722 38.000 -0.065 0.000 1.082 60 I HN 0.261 nan 8.210 nan 0.000 0.432 61 E N 0.599 120.791 120.200 -0.014 0.000 2.427 61 E HA -0.041 4.310 4.350 0.001 0.000 0.196 61 E C 2.005 178.604 176.600 -0.002 0.000 1.028 61 E CA 0.527 56.928 56.400 0.003 0.000 0.864 61 E CB -0.099 29.615 29.700 0.023 0.000 0.813 61 E HN 0.476 nan 8.360 nan 0.000 0.514 62 I N 0.922 121.486 120.570 -0.010 0.000 2.142 62 I HA -0.182 3.989 4.170 0.001 0.000 0.240 62 I C -0.763 175.345 176.117 -0.015 0.000 1.078 62 I CA 1.034 62.327 61.300 -0.012 0.000 1.343 62 I CB -1.240 36.750 38.000 -0.016 0.000 1.046 62 I HN 0.092 nan 8.210 nan 0.000 0.405 63 P HA -0.167 nan 4.420 nan 0.000 0.216 63 P C 1.981 179.275 177.300 -0.011 0.000 1.150 63 P CA 1.151 64.241 63.100 -0.017 0.000 0.837 63 P CB 0.037 31.725 31.700 -0.021 0.000 0.786 64 V N -0.635 119.274 119.914 -0.008 0.000 2.515 64 V HA -0.150 3.971 4.120 0.001 0.000 0.250 64 V C 2.052 178.145 176.094 -0.001 0.000 1.058 64 V CA 1.644 63.942 62.300 -0.003 0.000 1.064 64 V CB -0.690 31.133 31.823 -0.000 0.000 0.675 64 V HN -0.089 nan 8.190 nan 0.000 0.461 65 V N 0.247 120.159 119.914 -0.003 0.000 2.488 65 V HA -0.064 4.057 4.120 0.001 0.000 0.246 65 V C 2.754 178.841 176.094 -0.012 0.000 1.046 65 V CA 1.622 63.919 62.300 -0.005 0.000 1.053 65 V CB -0.879 30.941 31.823 -0.005 0.000 0.679 65 V HN 0.598 nan 8.190 nan 0.000 0.458 66 A N -0.543 122.267 122.820 -0.016 0.000 1.933 66 A HA -0.312 4.009 4.320 0.001 0.000 0.218 66 A C 2.245 179.825 177.584 -0.006 0.000 1.175 66 A CA 2.136 54.161 52.037 -0.020 0.000 0.628 66 A CB -0.522 18.466 19.000 -0.020 0.000 0.814 66 A HN 0.600 nan 8.150 nan 0.000 0.444 67 Q N -0.681 119.118 119.800 -0.001 0.000 2.084 67 Q HA -0.262 4.079 4.340 0.001 0.000 0.202 67 Q C 2.036 178.046 176.000 0.018 0.000 0.978 67 Q CA 1.980 57.787 55.803 0.007 0.000 0.844 67 Q CB -0.148 28.593 28.738 0.005 0.000 0.898 67 Q HN 0.657 nan 8.270 nan 0.000 0.426 68 E N 0.453 120.663 120.200 0.017 0.000 2.051 68 E HA -0.160 4.191 4.350 0.001 0.000 0.192 68 E C 1.954 178.588 176.600 0.055 0.000 0.991 68 E CA 1.316 57.734 56.400 0.029 0.000 0.799 68 E CB -0.339 29.375 29.700 0.023 0.000 0.748 68 E HN 0.463 nan 8.360 nan 0.000 0.449 69 L N -0.104 121.143 121.223 0.041 0.000 2.083 69 L HA -0.078 4.263 4.340 0.001 0.000 0.209 69 L C 2.419 179.390 176.870 0.167 0.000 1.083 69 L CA 1.058 55.938 54.840 0.066 0.000 0.752 69 L CB -0.499 41.489 42.059 -0.119 0.000 0.899 69 L HN 0.193 nan 8.230 nan 0.000 0.433 70 A N -0.076 122.793 122.820 0.082 0.000 2.121 70 A HA -0.142 4.179 4.320 0.001 0.000 0.218 70 A C 2.323 179.955 177.584 0.081 0.000 1.154 70 A CA 0.966 53.051 52.037 0.081 0.000 0.679 70 A CB -0.436 18.587 19.000 0.039 0.000 0.795 70 A HN 0.344 nan 8.150 nan 0.000 0.458 71 R N -0.189 120.357 120.500 0.077 0.000 2.148 71 R HA -0.107 4.234 4.340 0.001 0.000 0.227 71 R C 0.934 177.251 176.300 0.029 0.000 1.103 71 R CA 1.501 57.628 56.100 0.045 0.000 0.983 71 R CB -0.240 30.081 30.300 0.036 0.000 0.874 71 R HN 0.935 nan 8.270 nan 0.000 0.451 72 N N -1.201 117.526 118.700 0.046 0.000 2.387 72 N HA 0.055 4.796 4.740 0.001 0.000 0.259 72 N C -0.937 174.383 175.510 -0.317 0.000 1.369 72 N CA -0.416 52.578 53.050 -0.094 0.000 0.867 72 N CB 0.487 38.902 38.487 -0.121 0.000 1.341 72 N HN 0.032 nan 8.380 nan 0.000 0.495 73 H N -0.816 118.253 119.070 -0.002 0.000 2.797 73 H HA 0.337 4.894 4.556 0.002 0.000 0.372 73 H C -0.255 175.070 175.328 -0.004 0.000 1.168 73 H CA -0.854 55.192 56.048 -0.003 0.000 1.163 73 H CB 1.641 31.402 29.762 -0.002 0.000 1.778 73 H HN 0.026 nan 8.280 nan 0.000 0.551 74 D N 0.419 120.879 120.400 0.100 0.000 2.323 74 D HA 0.254 4.895 4.640 0.001 0.000 0.209 74 D C 0.073 176.404 176.300 0.053 0.000 0.973 74 D CA 0.725 54.756 54.000 0.051 0.000 0.874 74 D CB 0.542 41.358 40.800 0.026 0.000 0.930 74 D HN 0.519 nan 8.370 nan 0.000 0.521 75 A N -0.167 122.699 122.820 0.076 0.000 2.594 75 A HA 0.530 4.851 4.320 0.001 0.000 0.296 75 A C -1.480 176.117 177.584 0.023 0.000 1.061 75 A CA -0.606 51.454 52.037 0.040 0.000 0.689 75 A CB 1.466 20.480 19.000 0.024 0.000 1.280 75 A HN -0.113 nan 8.150 nan 0.000 0.406 76 V N 1.363 121.274 119.914 -0.004 0.000 2.588 76 V HA 0.555 4.676 4.120 0.001 0.000 0.304 76 V C -0.450 175.627 176.094 -0.029 0.000 1.042 76 V CA -0.666 61.611 62.300 -0.038 0.000 0.877 76 V CB 1.761 33.558 31.823 -0.043 0.000 0.996 76 V HN 0.772 nan 8.190 nan 0.000 0.425 77 V N 3.813 123.705 119.914 -0.035 0.000 2.370 77 V HA 0.723 4.844 4.120 0.001 0.000 0.279 77 V C 0.510 176.589 176.094 -0.025 0.000 1.029 77 V CA -0.389 61.897 62.300 -0.023 0.000 0.870 77 V CB 1.572 33.384 31.823 -0.018 0.000 0.984 77 V HN 1.002 nan 8.190 nan 0.000 0.451 78 A N 6.994 129.802 122.820 -0.019 0.000 2.276 78 A HA 0.857 5.178 4.320 0.001 0.000 0.316 78 A C -0.736 176.843 177.584 -0.008 0.000 1.229 78 A CA -0.401 51.626 52.037 -0.016 0.000 0.851 78 A CB 0.374 19.362 19.000 -0.019 0.000 1.165 78 A HN 0.801 nan 8.150 nan 0.000 0.513 79 L N 2.422 123.645 121.223 -0.000 0.000 2.386 79 L HA 0.866 5.207 4.340 0.001 0.000 0.271 79 L C 0.487 177.372 176.870 0.025 0.000 0.993 79 L CA -0.409 54.438 54.840 0.012 0.000 0.819 79 L CB 2.465 44.533 42.059 0.015 0.000 1.294 79 L HN 0.958 nan 8.230 nan 0.000 0.414 80 G N 1.372 110.194 108.800 0.035 0.000 2.430 80 G HA2 0.554 4.515 3.960 0.001 0.000 0.300 80 G HA3 0.554 4.515 3.960 0.001 0.000 0.300 80 G C -2.114 172.831 174.900 0.075 0.000 1.330 80 G CA -0.451 44.687 45.100 0.064 0.000 0.813 80 G HN 0.280 nan 8.290 nan 0.000 0.487 81 V N 0.160 120.150 119.914 0.127 0.000 2.532 81 V HA 0.545 4.666 4.120 0.001 0.000 0.294 81 V C -0.542 175.666 176.094 0.190 0.000 1.036 81 V CA -0.641 61.741 62.300 0.136 0.000 0.876 81 V CB 1.448 33.363 31.823 0.153 0.000 1.012 81 V HN 0.777 nan 8.190 nan 0.000 0.432 82 V N 6.252 126.235 119.914 0.115 0.000 2.384 82 V HA 0.586 4.707 4.120 0.001 0.000 0.287 82 V C -0.281 175.976 176.094 0.272 0.000 1.020 82 V CA -0.400 61.989 62.300 0.147 0.000 0.850 82 V CB 1.722 33.525 31.823 -0.034 0.000 0.987 82 V HN 0.718 nan 8.190 nan 0.000 0.436 83 I N 4.183 124.909 120.570 0.260 0.000 2.433 83 I HA 0.503 4.674 4.170 0.001 0.000 0.292 83 I C 0.421 176.620 176.117 0.137 0.000 1.001 83 I CA -0.645 60.730 61.300 0.124 0.000 1.119 83 I CB 1.728 39.681 38.000 -0.078 0.000 1.289 83 I HN 0.555 nan 8.210 nan 0.000 0.438 84 R N 3.695 124.028 120.500 -0.278 0.000 2.570 84 R HA 0.307 4.648 4.340 0.001 0.000 0.277 84 R C 0.237 176.482 176.300 -0.092 0.000 1.039 84 R CA 0.324 56.169 56.100 -0.425 0.000 1.065 84 R CB 0.634 30.391 30.300 -0.906 0.000 0.964 84 R HN 0.910 nan 8.270 nan 0.000 0.428 85 G N 1.678 110.494 108.800 0.027 0.000 3.039 85 G HA2 0.057 4.018 3.960 0.001 0.000 0.159 85 G HA3 0.057 4.018 3.960 0.001 0.000 0.159 85 G C -0.101 174.822 174.900 0.038 0.000 1.284 85 G CA -0.355 44.786 45.100 0.068 0.000 0.996 85 G HN 0.686 nan 8.290 nan 0.000 0.592 86 Q N -0.608 119.228 119.800 0.060 0.000 2.389 86 Q HA 0.125 4.466 4.340 0.001 0.000 0.204 86 Q C 1.182 177.216 176.000 0.057 0.000 0.944 86 Q CA 0.941 56.771 55.803 0.045 0.000 0.908 86 Q CB 0.154 28.919 28.738 0.044 0.000 1.002 86 Q HN 0.532 nan 8.270 nan 0.000 0.493 87 T N -2.913 111.695 114.554 0.090 0.000 2.938 87 T HA 0.346 4.697 4.350 0.001 0.000 0.285 87 T C -2.164 172.623 174.700 0.146 0.000 1.028 87 T CA -2.003 60.166 62.100 0.114 0.000 1.005 87 T CB 1.177 70.123 68.868 0.131 0.000 1.157 87 T HN -0.282 nan 8.240 nan 0.000 0.550 88 P HA 0.045 nan 4.420 nan 0.000 0.234 88 P C 1.005 178.446 177.300 0.234 0.000 1.167 88 P CA 0.646 63.857 63.100 0.184 0.000 0.763 88 P CB -0.192 31.668 31.700 0.265 0.000 0.835 89 H N -1.099 118.085 119.070 0.189 0.000 2.422 89 H HA -0.178 4.378 4.556 -0.001 0.000 0.298 89 H C 1.682 177.071 175.328 0.101 0.000 1.098 89 H CA 1.335 57.497 56.048 0.190 0.000 1.315 89 H CB -0.857 28.972 29.762 0.112 0.000 1.382 89 H HN 0.083 nan 8.280 nan 0.000 0.523 90 F N 1.377 121.300 119.950 -0.044 0.000 2.063 90 F HA -0.320 4.208 4.527 0.001 0.000 0.298 90 F C 1.976 177.635 175.800 -0.235 0.000 1.109 90 F CA 2.211 60.130 58.000 -0.134 0.000 1.212 90 F CB -0.412 38.544 39.000 -0.072 0.000 0.973 90 F HN 0.185 nan 8.300 nan 0.000 0.480 91 D N -0.384 119.876 120.400 -0.234 0.000 2.133 91 D HA -0.255 4.385 4.640 0.001 0.000 0.192 91 D C 2.069 177.973 176.300 -0.659 0.000 1.001 91 D CA 2.185 55.871 54.000 -0.524 0.000 0.844 91 D CB -0.837 39.551 40.800 -0.686 0.000 0.944 91 D HN 0.437 nan 8.370 nan 0.000 0.447 92 Y N 0.277 120.428 120.300 -0.248 0.000 2.395 92 Y HA -0.004 4.547 4.550 0.001 0.000 0.293 92 Y C 2.483 178.172 175.900 -0.351 0.000 1.123 92 Y CA 0.020 57.966 58.100 -0.256 0.000 1.227 92 Y CB -0.602 37.742 38.460 -0.193 0.000 1.012 92 Y HN -0.164 nan 8.280 nan 0.000 0.552 93 V N -1.411 118.255 119.914 -0.413 0.000 2.307 93 V HA -0.310 3.811 4.120 0.001 0.000 0.245 93 V C 2.299 178.186 176.094 -0.345 0.000 1.045 93 V CA 1.757 63.817 62.300 -0.400 0.000 1.024 93 V CB -0.906 30.641 31.823 -0.460 0.000 0.651 93 V HN 0.508 nan 8.190 nan 0.000 0.449 94 C N 0.091 119.106 119.300 -0.476 0.000 2.429 94 C HA -0.148 4.313 4.460 0.001 0.000 0.277 94 C C 2.530 177.363 174.990 -0.262 0.000 1.262 94 C CA 0.802 59.565 59.018 -0.425 0.000 1.733 94 C CB -1.081 26.276 27.740 -0.640 0.000 2.010 94 C HN 0.600 nan 8.230 nan 0.000 0.483 95 D N 1.097 121.359 120.400 -0.232 0.000 2.123 95 D HA -0.097 4.544 4.640 0.001 0.000 0.196 95 D C 2.299 178.546 176.300 -0.089 0.000 0.992 95 D CA 1.774 55.698 54.000 -0.127 0.000 0.833 95 D CB -0.570 40.191 40.800 -0.065 0.000 0.954 95 D HN 0.509 nan 8.370 nan 0.000 0.455 96 A N 0.585 123.349 122.820 -0.093 0.000 1.902 96 A HA -0.134 4.186 4.320 0.001 0.000 0.217 96 A C 2.557 180.095 177.584 -0.076 0.000 1.181 96 A CA 1.278 53.272 52.037 -0.071 0.000 0.623 96 A CB -0.749 18.206 19.000 -0.075 0.000 0.818 96 A HN 0.150 nan 8.150 nan 0.000 0.443 97 V N -0.480 119.372 119.914 -0.103 0.000 2.307 97 V HA -0.212 3.908 4.120 0.001 0.000 0.245 97 V C 2.758 178.808 176.094 -0.072 0.000 1.045 97 V CA 2.461 64.708 62.300 -0.089 0.000 1.024 97 V CB -1.200 30.557 31.823 -0.110 0.000 0.651 97 V HN 0.599 nan 8.190 nan 0.000 0.449 98 T N -0.534 113.970 114.554 -0.083 0.000 2.684 98 T HA -0.277 4.074 4.350 0.001 0.000 0.267 98 T C 1.952 176.624 174.700 -0.046 0.000 1.036 98 T CA 1.856 63.918 62.100 -0.064 0.000 1.148 98 T CB -0.262 68.563 68.868 -0.072 0.000 0.863 98 T HN 0.534 nan 8.240 nan 0.000 0.436 99 Q N 0.005 119.778 119.800 -0.045 0.000 2.084 99 Q HA -0.042 4.298 4.340 0.001 0.000 0.202 99 Q C 2.724 178.707 176.000 -0.027 0.000 0.978 99 Q CA 1.418 57.202 55.803 -0.031 0.000 0.844 99 Q CB -0.438 28.284 28.738 -0.027 0.000 0.898 99 Q HN 0.597 nan 8.270 nan 0.000 0.426 100 G N 0.676 109.457 108.800 -0.031 0.000 2.404 100 G HA2 -0.191 3.770 3.960 0.001 0.000 0.215 100 G HA3 -0.191 3.770 3.960 0.001 0.000 0.215 100 G C 1.392 176.279 174.900 -0.023 0.000 1.174 100 G CA 0.408 45.493 45.100 -0.026 0.000 0.780 100 G HN 0.155 nan 8.290 nan 0.000 0.537 101 L N 0.436 121.643 121.223 -0.027 0.000 2.093 101 L HA -0.056 4.285 4.340 0.001 0.000 0.208 101 L C 3.172 180.031 176.870 -0.018 0.000 1.085 101 L CA 1.425 56.251 54.840 -0.023 0.000 0.755 101 L CB -0.840 41.203 42.059 -0.027 0.000 0.904 101 L HN 0.173 nan 8.230 nan 0.000 0.435 102 T N -0.572 113.970 114.554 -0.020 0.000 2.708 102 T HA -0.248 4.103 4.350 0.001 0.000 0.266 102 T C 1.984 176.677 174.700 -0.012 0.000 1.037 102 T CA 1.630 63.721 62.100 -0.016 0.000 1.146 102 T CB -0.231 68.627 68.868 -0.018 0.000 0.865 102 T HN 0.282 nan 8.240 nan 0.000 0.435 103 R N 0.705 121.197 120.500 -0.012 0.000 2.081 103 R HA -0.079 4.261 4.340 0.001 0.000 0.235 103 R C 2.294 178.591 176.300 -0.006 0.000 1.131 103 R CA 1.277 57.372 56.100 -0.009 0.000 0.960 103 R CB -0.626 29.669 30.300 -0.009 0.000 0.856 103 R HN 0.220 nan 8.270 nan 0.000 0.436 104 V N 1.262 121.172 119.914 -0.007 0.000 2.343 104 V HA -0.276 3.845 4.120 0.001 0.000 0.247 104 V C 2.519 178.612 176.094 -0.001 0.000 1.051 104 V CA 2.095 64.393 62.300 -0.004 0.000 1.036 104 V CB -0.477 31.343 31.823 -0.006 0.000 0.654 104 V HN 0.663 nan 8.190 nan 0.000 0.451 105 S N 0.155 115.853 115.700 -0.003 0.000 2.368 105 S HA -0.150 4.321 4.470 0.001 0.000 0.225 105 S C 1.948 176.549 174.600 0.001 0.000 1.030 105 S CA 1.635 59.834 58.200 -0.001 0.000 0.999 105 S CB -0.601 62.596 63.200 -0.004 0.000 0.844 105 S HN 0.520 nan 8.310 nan 0.000 0.459 106 L N 1.068 122.290 121.223 -0.001 0.000 2.179 106 L HA 0.022 4.362 4.340 0.001 0.000 0.208 106 L C 2.271 179.142 176.870 0.001 0.000 1.096 106 L CA 1.063 55.903 54.840 -0.000 0.000 0.779 106 L CB -0.608 41.450 42.059 -0.002 0.000 0.922 106 L HN 0.218 nan 8.230 nan 0.000 0.443 107 D N -0.056 120.345 120.400 0.001 0.000 2.117 107 D HA -0.146 4.495 4.640 0.001 0.000 0.197 107 D C 2.264 178.567 176.300 0.005 0.000 0.987 107 D CA 1.791 55.792 54.000 0.002 0.000 0.829 107 D CB 0.022 40.824 40.800 0.002 0.000 0.961 107 D HN 0.301 nan 8.370 nan 0.000 0.460 108 S N -1.140 114.563 115.700 0.006 0.000 2.556 108 S HA 0.097 4.568 4.470 0.001 0.000 0.216 108 S C 0.705 175.310 174.600 0.010 0.000 0.970 108 S CA 0.067 58.272 58.200 0.010 0.000 0.912 108 S CB 0.263 63.472 63.200 0.014 0.000 0.790 108 S HN -0.036 nan 8.310 nan 0.000 0.504 109 S N 1.058 116.762 115.700 0.007 0.000 3.549 109 S HA -0.121 4.349 4.470 0.001 0.000 0.366 109 S C -0.146 174.459 174.600 0.008 0.000 1.012 109 S CA 1.011 59.215 58.200 0.006 0.000 1.141 109 S CB -2.103 61.101 63.200 0.006 0.000 0.910 109 S HN 0.791 nan 8.310 nan 0.000 0.471 110 T N 2.214 116.774 114.554 0.009 0.000 2.881 110 T HA 0.503 4.854 4.350 0.001 0.000 0.290 110 T C -2.886 171.819 174.700 0.009 0.000 1.000 110 T CA -1.425 60.683 62.100 0.013 0.000 0.978 110 T CB 2.011 70.892 68.868 0.022 0.000 0.997 110 T HN -0.184 nan 8.240 nan 0.000 0.443 111 P HA 0.223 nan 4.420 nan 0.000 0.267 111 P C -0.750 176.551 177.300 0.002 0.000 1.209 111 P CA -0.299 62.803 63.100 0.003 0.000 0.763 111 P CB 0.225 31.926 31.700 0.003 0.000 0.816 112 I N 2.529 123.097 120.570 -0.003 0.000 2.405 112 I HA 0.365 4.536 4.170 0.001 0.000 0.280 112 I C 0.471 176.582 176.117 -0.010 0.000 1.027 112 I CA -1.219 60.076 61.300 -0.008 0.000 1.161 112 I CB 0.745 38.739 38.000 -0.010 0.000 1.300 112 I HN 0.265 nan 8.210 nan 0.000 0.463 113 A N 5.201 128.014 122.820 -0.010 0.000 2.409 113 A HA 0.280 4.600 4.320 0.001 0.000 0.262 113 A C 0.307 177.883 177.584 -0.012 0.000 1.113 113 A CA -0.359 51.672 52.037 -0.010 0.000 0.790 113 A CB 0.017 19.013 19.000 -0.007 0.000 1.046 113 A HN 0.801 nan 8.150 nan 0.000 0.496 114 N N 2.121 120.813 118.700 -0.013 0.000 2.558 114 N HA 0.401 5.142 4.740 0.001 0.000 0.233 114 N C 0.580 176.084 175.510 -0.011 0.000 1.038 114 N CA 0.010 53.050 53.050 -0.015 0.000 0.934 114 N CB 0.415 38.890 38.487 -0.020 0.000 1.175 114 N HN 0.660 nan 8.380 nan 0.000 0.512 115 G N 2.504 111.299 108.800 -0.008 0.000 3.959 115 G HA2 0.172 4.133 3.960 0.001 0.000 0.298 115 G HA3 0.172 4.133 3.960 0.001 0.000 0.298 115 G C -0.215 174.686 174.900 0.002 0.000 1.211 115 G CA -0.174 44.925 45.100 -0.002 0.000 1.001 115 G HN 0.387 nan 8.290 nan 0.000 0.561 116 V N 2.262 122.173 119.914 -0.006 0.000 2.368 116 V HA 0.255 4.376 4.120 0.001 0.000 0.266 116 V C 0.551 176.644 176.094 -0.000 0.000 1.045 116 V CA -0.630 61.667 62.300 -0.005 0.000 0.899 116 V CB 0.944 32.752 31.823 -0.025 0.000 1.006 116 V HN 0.261 nan 8.190 nan 0.000 0.470 117 L N 5.157 126.390 121.223 0.017 0.000 2.453 117 L HA 0.332 4.673 4.340 0.001 0.000 0.272 117 L C 0.684 177.581 176.870 0.046 0.000 1.182 117 L CA 0.233 55.089 54.840 0.027 0.000 0.858 117 L CB 0.703 42.778 42.059 0.028 0.000 1.120 117 L HN 0.788 nan 8.230 nan 0.000 0.474 118 T N -1.238 113.360 114.554 0.074 0.000 3.009 118 T HA 0.482 4.833 4.350 0.001 0.000 0.346 118 T C -0.209 174.643 174.700 0.254 0.000 1.092 118 T CA -0.758 61.451 62.100 0.183 0.000 1.080 118 T CB 0.958 69.872 68.868 0.076 0.000 1.037 118 T HN 0.679 nan 8.240 nan 0.000 0.487 119 T N 0.307 114.992 114.554 0.218 0.000 2.924 119 T HA 0.509 4.859 4.350 0.001 0.000 0.291 119 T C 0.677 175.282 174.700 -0.160 0.000 1.045 119 T CA -0.965 61.152 62.100 0.029 0.000 1.015 119 T CB 1.634 70.497 68.868 -0.008 0.000 1.103 119 T HN 0.182 nan 8.240 nan 0.000 0.496 120 N N 0.876 119.459 118.700 -0.195 0.000 2.300 120 N HA 0.078 4.819 4.740 0.001 0.000 0.179 120 N C 0.879 176.279 175.510 -0.185 0.000 1.016 120 N CA 1.132 54.019 53.050 -0.272 0.000 0.876 120 N CB -0.036 38.335 38.487 -0.194 0.000 0.979 120 N HN 0.959 nan 8.380 nan 0.000 0.432 121 T N -3.416 111.068 114.554 -0.117 0.000 2.896 121 T HA 0.322 4.673 4.350 0.001 0.000 0.297 121 T C 0.753 175.410 174.700 -0.072 0.000 1.108 121 T CA -0.804 61.247 62.100 -0.082 0.000 1.004 121 T CB 2.735 71.567 68.868 -0.060 0.000 1.159 121 T HN -0.090 nan 8.240 nan 0.000 0.499 122 E N 0.322 120.485 120.200 -0.061 0.000 2.085 122 E HA -0.219 4.132 4.350 0.001 0.000 0.194 122 E C 1.760 178.332 176.600 -0.045 0.000 0.994 122 E CA 1.525 57.886 56.400 -0.065 0.000 0.801 122 E CB 0.023 29.704 29.700 -0.032 0.000 0.743 122 E HN 0.856 nan 8.360 nan 0.000 0.453 123 E N 0.256 120.436 120.200 -0.032 0.000 2.085 123 E HA -0.273 4.078 4.350 0.001 0.000 0.194 123 E C 2.083 178.668 176.600 -0.024 0.000 0.994 123 E CA 1.381 57.767 56.400 -0.023 0.000 0.801 123 E CB 0.042 29.730 29.700 -0.020 0.000 0.743 123 E HN 0.332 nan 8.360 nan 0.000 0.453 124 Q N -0.151 119.630 119.800 -0.031 0.000 2.084 124 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 124 Q C 2.186 178.173 176.000 -0.022 0.000 0.978 124 Q CA 1.448 57.236 55.803 -0.026 0.000 0.844 124 Q CB -0.139 28.580 28.738 -0.031 0.000 0.898 124 Q HN 0.364 nan 8.270 nan 0.000 0.426 125 A N 0.751 123.551 122.820 -0.033 0.000 1.898 125 A HA -0.139 4.182 4.320 0.001 0.000 0.216 125 A C 2.061 179.635 177.584 -0.017 0.000 1.181 125 A CA 0.979 52.998 52.037 -0.030 0.000 0.620 125 A CB -0.666 18.294 19.000 -0.067 0.000 0.819 125 A HN 0.285 nan 8.150 nan 0.000 0.442 126 L N -0.517 120.695 121.223 -0.018 0.000 2.079 126 L HA -0.206 4.135 4.340 0.001 0.000 0.210 126 L C 2.100 178.968 176.870 -0.003 0.000 1.081 126 L CA 1.616 56.453 54.840 -0.006 0.000 0.752 126 L CB -0.485 41.571 42.059 -0.005 0.000 0.896 126 L HN 0.317 nan 8.230 nan 0.000 0.433 127 D N -0.148 120.249 120.400 -0.006 0.000 2.371 127 D HA -0.094 4.546 4.640 0.001 0.000 0.221 127 D C 1.724 178.024 176.300 -0.001 0.000 0.986 127 D CA 0.801 54.799 54.000 -0.004 0.000 0.899 127 D CB 0.235 41.031 40.800 -0.006 0.000 0.902 127 D HN 0.164 nan 8.370 nan 0.000 0.530 128 R N -1.152 119.348 120.500 -0.000 0.000 2.565 128 R HA 0.404 4.745 4.340 0.001 0.000 0.347 128 R C 0.862 177.166 176.300 0.006 0.000 1.010 128 R CA 0.184 56.286 56.100 0.003 0.000 1.126 128 R CB 1.073 31.375 30.300 0.003 0.000 1.331 128 R HN -0.044 nan 8.270 nan 0.000 0.552 129 A N 0.139 122.964 122.820 0.008 0.000 2.390 129 A HA 0.328 4.648 4.320 0.001 0.000 0.232 129 A C 1.228 178.819 177.584 0.012 0.000 1.233 129 A CA 0.400 52.444 52.037 0.013 0.000 0.907 129 A CB 0.299 19.309 19.000 0.017 0.000 0.967 129 A HN 0.286 nan 8.150 nan 0.000 0.512 130 G N 0.037 108.842 108.800 0.008 0.000 2.249 130 G HA2 -0.237 3.724 3.960 0.001 0.000 0.273 130 G HA3 -0.237 3.724 3.960 0.001 0.000 0.273 130 G C 0.154 175.059 174.900 0.008 0.000 1.036 130 G CA 0.546 45.650 45.100 0.007 0.000 0.824 130 G HN 0.464 nan 8.290 nan 0.000 0.504 131 L N -0.907 120.321 121.223 0.009 0.000 2.474 131 L HA 0.231 4.572 4.340 0.001 0.000 0.259 131 L C -0.046 176.828 176.870 0.006 0.000 1.232 131 L CA -1.523 53.322 54.840 0.009 0.000 0.821 131 L CB 0.317 42.382 42.059 0.010 0.000 1.108 131 L HN -0.053 nan 8.230 nan 0.000 0.495 132 P HA -0.173 nan 4.420 nan 0.000 0.216 132 P C 1.090 178.392 177.300 0.003 0.000 1.154 132 P CA 1.551 64.653 63.100 0.004 0.000 0.865 132 P CB -0.004 31.698 31.700 0.004 0.000 0.789 133 T N -5.420 109.135 114.554 0.003 0.000 3.122 133 T HA 0.191 4.542 4.350 0.001 0.000 0.250 133 T C 0.661 175.362 174.700 0.001 0.000 1.067 133 T CA -0.324 61.777 62.100 0.002 0.000 0.966 133 T CB -0.661 68.207 68.868 0.001 0.000 1.002 133 T HN -0.130 nan 8.240 nan 0.000 0.542 134 S N 1.370 117.071 115.700 0.002 0.000 2.562 134 S HA 0.517 4.987 4.470 0.001 0.000 0.281 134 S C 1.680 176.280 174.600 0.001 0.000 1.333 134 S CA -0.171 58.030 58.200 0.002 0.000 1.052 134 S CB 0.966 64.168 63.200 0.003 0.000 0.884 134 S HN 0.576 nan 8.310 nan 0.000 0.506 135 A N 2.174 124.994 122.820 -0.000 0.000 1.969 135 A HA 0.008 4.328 4.320 0.001 0.000 0.218 135 A C 0.858 178.442 177.584 0.000 0.000 1.169 135 A CA 1.154 53.191 52.037 -0.000 0.000 0.635 135 A CB -0.333 18.666 19.000 -0.001 0.000 0.810 135 A HN 0.916 nan 8.150 nan 0.000 0.445 136 E N -2.328 117.873 120.200 0.001 0.000 2.454 136 E HA 0.493 4.844 4.350 0.001 0.000 0.279 136 E C -2.060 174.542 176.600 0.003 0.000 1.029 136 E CA -0.885 55.516 56.400 0.002 0.000 0.831 136 E CB 0.845 30.546 29.700 0.001 0.000 1.405 136 E HN -0.090 nan 8.360 nan 0.000 0.463 137 D N 0.269 120.672 120.400 0.004 0.000 2.358 137 D HA 0.182 4.823 4.640 0.001 0.000 0.253 137 D C -0.109 176.194 176.300 0.005 0.000 1.288 137 D CA -0.529 53.474 54.000 0.005 0.000 0.950 137 D CB 1.246 42.049 40.800 0.006 0.000 1.197 137 D HN 0.369 nan 8.370 nan 0.000 0.550 138 K N 1.577 121.981 120.400 0.006 0.000 2.365 138 K HA 0.057 4.378 4.320 0.001 0.000 0.199 138 K C 1.725 178.328 176.600 0.005 0.000 1.045 138 K CA 0.582 56.871 56.287 0.005 0.000 0.962 138 K CB 0.027 32.530 32.500 0.006 0.000 0.759 138 K HN 0.487 nan 8.250 nan 0.000 0.469 139 G N 1.557 110.361 108.800 0.007 0.000 2.404 139 G HA2 -0.211 3.750 3.960 0.001 0.000 0.215 139 G HA3 -0.211 3.750 3.960 0.001 0.000 0.215 139 G C 1.728 176.630 174.900 0.004 0.000 1.174 139 G CA 1.010 46.113 45.100 0.006 0.000 0.780 139 G HN 0.351 nan 8.290 nan 0.000 0.537 140 A N 0.494 123.317 122.820 0.004 0.000 1.877 140 A HA -0.092 4.229 4.320 0.001 0.000 0.216 140 A C 2.335 179.920 177.584 0.002 0.000 1.186 140 A CA 1.988 54.027 52.037 0.003 0.000 0.620 140 A CB -0.506 18.497 19.000 0.004 0.000 0.822 140 A HN 0.443 nan 8.150 nan 0.000 0.443 141 Q N -0.646 119.155 119.800 0.002 0.000 2.061 141 Q HA -0.145 4.196 4.340 0.001 0.000 0.204 141 Q C 2.419 178.419 176.000 -0.000 0.000 0.984 141 Q CA 1.578 57.381 55.803 0.001 0.000 0.846 141 Q CB -0.423 28.316 28.738 0.001 0.000 0.902 141 Q HN 0.688 nan 8.270 nan 0.000 0.421 142 A N 0.294 123.114 122.820 -0.000 0.000 1.933 142 A HA -0.175 4.146 4.320 0.001 0.000 0.218 142 A C 2.203 179.785 177.584 -0.002 0.000 1.175 142 A CA 1.834 53.870 52.037 -0.002 0.000 0.628 142 A CB -0.748 18.250 19.000 -0.003 0.000 0.814 142 A HN 0.324 nan 8.150 nan 0.000 0.444 143 T N -0.406 114.147 114.554 -0.001 0.000 2.821 143 T HA -0.081 4.269 4.350 0.001 0.000 0.267 143 T C 1.884 176.584 174.700 0.000 0.000 1.046 143 T CA 1.402 63.502 62.100 -0.001 0.000 1.139 143 T CB -0.360 68.508 68.868 -0.000 0.000 0.871 143 T HN 0.169 nan 8.240 nan 0.000 0.454 144 V N 1.934 121.849 119.914 0.000 0.000 2.287 144 V HA -0.209 3.911 4.120 0.001 0.000 0.248 144 V C 2.911 179.005 176.094 -0.000 0.000 1.053 144 V CA 1.791 64.092 62.300 0.000 0.000 1.027 144 V CB -1.275 30.548 31.823 0.000 0.000 0.646 144 V HN 0.528 nan 8.190 nan 0.000 0.447 145 A N 0.036 122.856 122.820 -0.001 0.000 1.883 145 A HA -0.157 4.164 4.320 0.001 0.000 0.217 145 A C 2.449 180.032 177.584 -0.001 0.000 1.186 145 A CA 2.321 54.357 52.037 -0.002 0.000 0.624 145 A CB -0.888 18.110 19.000 -0.003 0.000 0.822 145 A HN 0.591 nan 8.150 nan 0.000 0.444 146 A N -0.349 122.470 122.820 -0.001 0.000 1.877 146 A HA -0.055 4.265 4.320 0.001 0.000 0.216 146 A C 2.215 179.800 177.584 0.002 0.000 1.186 146 A CA 1.588 53.625 52.037 0.000 0.000 0.620 146 A CB -0.619 18.380 19.000 -0.001 0.000 0.822 146 A HN 0.478 nan 8.150 nan 0.000 0.443 147 L N -0.971 120.253 121.223 0.002 0.000 2.027 147 L HA -0.146 4.194 4.340 0.001 0.000 0.206 147 L C 3.131 180.000 176.870 -0.001 0.000 1.074 147 L CA 1.021 55.863 54.840 0.002 0.000 0.745 147 L CB -0.637 41.424 42.059 0.003 0.000 0.898 147 L HN 0.433 nan 8.230 nan 0.000 0.433 148 A N -0.213 122.606 122.820 -0.002 0.000 1.908 148 A HA -0.205 4.116 4.320 0.001 0.000 0.218 148 A C 2.349 179.931 177.584 -0.004 0.000 1.181 148 A CA 2.417 54.452 52.037 -0.003 0.000 0.627 148 A CB -0.911 18.087 19.000 -0.002 0.000 0.818 148 A HN 0.417 nan 8.150 nan 0.000 0.445 149 T N 0.182 114.734 114.554 -0.003 0.000 2.777 149 T HA 0.063 4.414 4.350 0.001 0.000 0.266 149 T C 2.242 176.939 174.700 -0.004 0.000 1.040 149 T CA 1.357 63.456 62.100 -0.003 0.000 1.141 149 T CB -0.446 68.422 68.868 -0.001 0.000 0.868 149 T HN 0.595 nan 8.240 nan 0.000 0.444 150 A N 1.439 124.258 122.820 -0.003 0.000 1.908 150 A HA -0.019 4.302 4.320 0.001 0.000 0.218 150 A C 2.309 179.884 177.584 -0.015 0.000 1.181 150 A CA 1.271 53.305 52.037 -0.004 0.000 0.627 150 A CB -0.932 18.070 19.000 0.002 0.000 0.818 150 A HN 0.464 nan 8.150 nan 0.000 0.445 151 L N -0.976 120.237 121.223 -0.016 0.000 2.083 151 L HA -0.153 4.188 4.340 0.001 0.000 0.209 151 L C 2.800 179.652 176.870 -0.031 0.000 1.083 151 L CA 1.722 56.547 54.840 -0.026 0.000 0.752 151 L CB -0.702 41.346 42.059 -0.019 0.000 0.899 151 L HN 0.362 nan 8.230 nan 0.000 0.433 152 T N 0.064 114.607 114.554 -0.019 0.000 2.737 152 T HA -0.128 4.223 4.350 0.001 0.000 0.265 152 T C 1.956 176.645 174.700 -0.018 0.000 1.038 152 T CA 1.081 63.172 62.100 -0.016 0.000 1.144 152 T CB -0.169 68.695 68.868 -0.007 0.000 0.866 152 T HN 0.178 nan 8.240 nan 0.000 0.434 153 L N 0.577 121.790 121.223 -0.016 0.000 2.083 153 L HA -0.082 4.259 4.340 0.001 0.000 0.209 153 L C 2.788 179.640 176.870 -0.029 0.000 1.083 153 L CA 1.266 56.098 54.840 -0.013 0.000 0.752 153 L CB -0.445 41.609 42.059 -0.008 0.000 0.899 153 L HN 0.176 nan 8.230 nan 0.000 0.433 154 R N 0.450 120.919 120.500 -0.051 0.000 2.091 154 R HA -0.248 4.092 4.340 0.001 0.000 0.238 154 R C 2.203 178.395 176.300 -0.180 0.000 1.136 154 R CA 1.834 57.875 56.100 -0.098 0.000 0.959 154 R CB -0.066 30.175 30.300 -0.098 0.000 0.856 154 R HN 0.195 nan 8.270 nan 0.000 0.437 155 E N 0.234 120.350 120.200 -0.139 0.000 2.152 155 E HA -0.083 4.268 4.350 0.001 0.000 0.192 155 E C 1.772 178.376 176.600 0.006 0.000 0.983 155 E CA 1.022 57.339 56.400 -0.140 0.000 0.818 155 E CB -0.056 29.613 29.700 -0.052 0.000 0.758 155 E HN 0.453 nan 8.360 nan 0.000 0.467 156 L N -0.185 121.047 121.223 0.016 0.000 2.313 156 L HA 0.056 4.397 4.340 0.001 0.000 0.214 156 L C 1.441 178.363 176.870 0.086 0.000 1.119 156 L CA 0.451 55.325 54.840 0.057 0.000 0.809 156 L CB -0.101 41.976 42.059 0.030 0.000 0.933 156 L HN -0.045 nan 8.230 nan 0.000 0.449 157 R N -0.172 120.370 120.500 0.071 0.000 2.527 157 R HA 0.523 4.864 4.340 0.001 0.000 0.243 157 R C 0.188 176.603 176.300 0.192 0.000 1.206 157 R CA -0.424 55.727 56.100 0.086 0.000 1.134 157 R CB 0.391 30.713 30.300 0.036 0.000 1.347 157 R HN 0.002 nan 8.270 nan 0.000 0.580 158 A N 2.288 125.185 122.820 0.128 0.000 2.515 158 A HA 0.118 4.439 4.320 0.001 0.000 0.263 158 A C -0.611 177.091 177.584 0.197 0.000 1.096 158 A CA 0.305 52.415 52.037 0.121 0.000 0.769 158 A CB -0.462 18.573 19.000 0.058 0.000 1.040 158 A HN 0.775 nan 8.150 nan 0.000 0.505 159 H N 0.379 119.449 119.070 -0.001 0.000 3.087 159 H HA 0.777 5.334 4.556 0.001 0.000 0.348 159 H C -1.126 174.201 175.328 -0.001 0.000 1.092 159 H CA -0.075 55.973 56.048 -0.001 0.000 1.285 159 H CB 0.929 30.691 29.762 -0.001 0.000 1.875 159 H HN 0.810 nan 8.280 nan 0.000 0.512 160 S N 0.000 115.660 115.700 -0.066 0.000 2.498 160 S HA 0.000 4.471 4.470 0.001 0.000 0.327 160 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 160 S CB 0.000 63.149 63.200 -0.086 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517