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 2ppt_1_B DATA FIRST_RESID 7 DATA SEQUENCE AESLRLTCLA CGQANKVPSD RLAAGPKCGI CGAGLITGKV AGIDPAILAR DATA SEQUENCE AERDDLPLLV DFWAPWCGPC RQMAPQFQAA AATLAGQVRL AKIDTQAHPA DATA SEQUENCE VAGRHRIQGI PAFILFHKGR ELARAAGARP ASELVGFVRG KLG 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.589 177.584 0.008 0.000 1.274 7 A CA 0.000 52.041 52.037 0.007 0.000 0.836 7 A CB 0.000 19.003 19.000 0.004 0.000 0.831 8 E N 0.132 120.339 120.200 0.011 0.000 2.446 8 E HA 0.648 4.998 4.350 -0.001 0.000 0.276 8 E C -0.696 175.912 176.600 0.013 0.000 0.969 8 E CA -0.812 55.595 56.400 0.012 0.000 0.800 8 E CB 2.128 31.837 29.700 0.015 0.000 1.341 8 E HN 0.552 nan 8.360 nan 0.000 0.460 9 S N 0.779 116.487 115.700 0.013 0.000 2.499 9 S HA 0.495 4.965 4.470 -0.001 0.000 0.279 9 S C -0.880 173.731 174.600 0.018 0.000 1.219 9 S CA -0.538 57.669 58.200 0.013 0.000 1.062 9 S CB 0.122 63.328 63.200 0.010 0.000 0.978 9 S HN 0.282 nan 8.310 nan 0.000 0.489 10 L N 4.726 125.961 121.223 0.022 0.000 2.322 10 L HA 0.579 4.919 4.340 -0.001 0.000 0.281 10 L C 0.477 177.363 176.870 0.027 0.000 1.014 10 L CA -0.843 54.016 54.840 0.031 0.000 0.815 10 L CB 1.394 43.477 42.059 0.040 0.000 1.247 10 L HN 0.539 nan 8.230 nan 0.000 0.421 11 R N 4.379 124.896 120.500 0.028 0.000 2.248 11 R HA 0.507 4.847 4.340 -0.001 0.000 0.328 11 R C -1.496 174.822 176.300 0.031 0.000 1.067 11 R CA -0.247 55.867 56.100 0.023 0.000 0.924 11 R CB 0.369 30.680 30.300 0.018 0.000 1.013 11 R HN 0.635 nan 8.270 nan 0.000 0.454 12 L N 3.706 124.943 121.223 0.023 0.000 2.365 12 L HA 0.349 4.689 4.340 -0.001 0.000 0.273 12 L C -0.003 176.876 176.870 0.014 0.000 1.000 12 L CA -0.968 53.886 54.840 0.023 0.000 0.819 12 L CB 2.293 44.364 42.059 0.020 0.000 1.284 12 L HN 0.592 nan 8.230 nan 0.000 0.418 13 T N 1.216 115.777 114.554 0.013 0.000 2.794 13 T HA 0.053 4.402 4.350 -0.001 0.000 0.296 13 T C 0.014 174.716 174.700 0.003 0.000 0.949 13 T CA -0.198 61.905 62.100 0.004 0.000 1.101 13 T CB 0.737 69.603 68.868 -0.003 0.000 0.905 13 T HN 0.640 nan 8.240 nan 0.000 0.516 14 C N 5.998 125.299 119.300 0.002 0.000 2.638 14 C HA 0.190 4.649 4.460 -0.001 0.000 0.410 14 C C 1.827 176.817 174.990 -0.000 0.000 1.404 14 C CA -0.506 58.513 59.018 0.002 0.000 1.651 14 C CB -1.861 25.880 27.740 0.002 0.000 2.495 14 C HN 0.966 nan 8.230 nan 0.000 0.606 15 L N 5.127 126.350 121.223 0.001 0.000 2.552 15 L HA 0.048 4.388 4.340 -0.001 0.000 0.227 15 L C 2.292 179.163 176.870 0.002 0.000 1.146 15 L CA 0.976 55.816 54.840 0.000 0.000 0.858 15 L CB -0.551 41.511 42.059 0.005 0.000 0.969 15 L HN 0.932 nan 8.230 nan 0.000 0.451 16 A N -0.239 122.583 122.820 0.003 0.000 1.887 16 A HA -0.113 4.207 4.320 -0.001 0.000 0.210 16 A C 2.275 179.862 177.584 0.004 0.000 1.221 16 A CA 0.955 52.996 52.037 0.006 0.000 0.635 16 A CB -0.588 18.416 19.000 0.007 0.000 0.881 16 A HN 0.560 nan 8.150 nan 0.000 0.456 17 C N -3.482 115.819 119.300 0.002 0.000 2.700 17 C HA 0.578 5.037 4.460 -0.001 0.000 0.297 17 C C 1.966 176.955 174.990 -0.001 0.000 1.293 17 C CA 0.665 59.684 59.018 0.002 0.000 1.756 17 C CB 0.145 27.887 27.740 0.003 0.000 2.210 17 C HN 1.645 nan 8.230 nan 0.000 0.553 18 G N 0.631 109.429 108.800 -0.003 0.000 2.195 18 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.224 18 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.224 18 G C -0.070 174.827 174.900 -0.004 0.000 0.990 18 G CA 0.427 45.523 45.100 -0.007 0.000 0.639 18 G HN 0.892 nan 8.290 nan 0.000 0.514 19 Q N 1.332 121.131 119.800 -0.002 0.000 2.313 19 Q HA 0.669 5.009 4.340 -0.001 0.000 0.266 19 Q C 0.532 176.532 176.000 0.001 0.000 0.989 19 Q CA 0.647 56.450 55.803 -0.000 0.000 0.890 19 Q CB 0.924 29.662 28.738 0.001 0.000 1.200 19 Q HN 1.246 nan 8.270 nan 0.000 0.396 20 A N 5.586 128.407 122.820 0.001 0.000 2.491 20 A HA 0.242 4.561 4.320 -0.001 0.000 0.261 20 A C -0.434 177.152 177.584 0.004 0.000 1.101 20 A CA -0.233 51.806 52.037 0.003 0.000 0.772 20 A CB -0.106 18.896 19.000 0.002 0.000 1.043 20 A HN 0.880 nan 8.150 nan 0.000 0.501 21 N N 1.630 120.333 118.700 0.006 0.000 2.370 21 N HA 0.320 5.060 4.740 -0.001 0.000 0.303 21 N C -0.813 174.702 175.510 0.008 0.000 1.103 21 N CA -0.553 52.501 53.050 0.006 0.000 0.848 21 N CB 2.155 40.645 38.487 0.006 0.000 1.235 21 N HN 0.696 nan 8.380 nan 0.000 0.496 22 K N 1.530 121.934 120.400 0.007 0.000 2.235 22 K HA 0.460 4.779 4.320 -0.001 0.000 0.266 22 K C -1.403 175.202 176.600 0.008 0.000 0.980 22 K CA -0.490 55.802 56.287 0.008 0.000 0.849 22 K CB 0.870 33.374 32.500 0.007 0.000 1.098 22 K HN 0.210 nan 8.250 nan 0.000 0.445 23 V N 5.661 125.581 119.914 0.010 0.000 2.577 23 V HA 0.363 4.483 4.120 -0.001 0.000 0.303 23 V C -2.449 173.651 176.094 0.009 0.000 1.042 23 V CA -2.312 59.993 62.300 0.008 0.000 0.872 23 V CB 1.512 33.340 31.823 0.009 0.000 0.998 23 V HN 0.819 nan 8.190 nan 0.000 0.423 24 P HA 0.096 nan 4.420 nan 0.000 0.268 24 P C 0.953 178.257 177.300 0.007 0.000 1.204 24 P CA 0.093 63.197 63.100 0.007 0.000 0.768 24 P CB 0.740 32.443 31.700 0.004 0.000 0.842 25 S N 1.534 117.240 115.700 0.009 0.000 2.474 25 S HA -0.156 4.313 4.470 -0.001 0.000 0.235 25 S C 1.251 175.853 174.600 0.004 0.000 0.997 25 S CA 1.139 59.345 58.200 0.010 0.000 0.949 25 S CB -0.752 62.456 63.200 0.015 0.000 0.766 25 S HN 0.552 nan 8.310 nan 0.000 0.517 26 D N 1.047 121.448 120.400 0.003 0.000 2.349 26 D HA -0.050 4.590 4.640 -0.001 0.000 0.215 26 D C 1.221 177.519 176.300 -0.002 0.000 1.016 26 D CA 0.166 54.166 54.000 -0.000 0.000 0.870 26 D CB -0.297 40.503 40.800 0.000 0.000 0.917 26 D HN 0.430 nan 8.370 nan 0.000 0.524 27 R N 0.378 120.877 120.500 -0.001 0.000 2.662 27 R HA 0.333 4.672 4.340 -0.001 0.000 0.396 27 R C 1.401 177.699 176.300 -0.004 0.000 1.096 27 R CA -0.176 55.922 56.100 -0.003 0.000 1.081 27 R CB 0.430 30.729 30.300 -0.002 0.000 1.382 27 R HN 0.137 nan 8.270 nan 0.000 0.580 28 L N 0.054 121.274 121.223 -0.005 0.000 2.275 28 L HA -0.037 4.303 4.340 -0.001 0.000 0.215 28 L C 2.094 178.958 176.870 -0.011 0.000 1.119 28 L CA 1.185 56.021 54.840 -0.007 0.000 0.790 28 L CB -0.208 41.846 42.059 -0.008 0.000 0.919 28 L HN 0.223 nan 8.230 nan 0.000 0.443 29 A N -0.304 122.509 122.820 -0.011 0.000 2.251 29 A HA 0.328 4.647 4.320 -0.001 0.000 0.209 29 A C 2.037 179.615 177.584 -0.011 0.000 1.187 29 A CA 0.693 52.723 52.037 -0.013 0.000 0.823 29 A CB -0.245 18.746 19.000 -0.014 0.000 0.846 29 A HN 0.284 nan 8.150 nan 0.000 0.486 30 A N -0.742 122.073 122.820 -0.008 0.000 2.302 30 A HA 0.438 4.758 4.320 -0.001 0.000 0.219 30 A C 1.490 179.070 177.584 -0.007 0.000 1.243 30 A CA 0.647 52.680 52.037 -0.007 0.000 0.856 30 A CB -1.149 17.848 19.000 -0.005 0.000 0.893 30 A HN 1.711 nan 8.150 nan 0.000 0.491 31 G N 1.061 109.856 108.800 -0.008 0.000 2.350 31 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.298 31 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.298 31 G C -1.745 173.152 174.900 -0.005 0.000 1.037 31 G CA -0.067 45.028 45.100 -0.008 0.000 1.074 31 G HN 0.529 nan 8.290 nan 0.000 0.511 32 P HA 0.386 nan 4.420 nan 0.000 0.269 32 P C -0.057 177.242 177.300 -0.002 0.000 1.209 32 P CA 0.259 63.357 63.100 -0.002 0.000 0.776 32 P CB 1.141 32.840 31.700 -0.001 0.000 0.876 33 K N 1.372 121.771 120.400 -0.001 0.000 2.259 33 K HA 0.323 4.643 4.320 -0.001 0.000 0.249 33 K C -0.656 175.944 176.600 0.001 0.000 0.942 33 K CA -0.630 55.657 56.287 -0.000 0.000 0.816 33 K CB 1.033 33.533 32.500 -0.000 0.000 1.155 33 K HN 0.482 nan 8.250 nan 0.000 0.428 34 C N 3.080 122.381 119.300 0.001 0.000 2.592 34 C HA 0.161 4.621 4.460 -0.001 0.000 0.408 34 C C 1.843 176.834 174.990 0.002 0.000 1.436 34 C CA 0.317 59.336 59.018 0.002 0.000 1.595 34 C CB -1.287 26.454 27.740 0.002 0.000 2.487 34 C HN 0.973 nan 8.230 nan 0.000 0.610 35 G N 5.354 114.155 108.800 0.002 0.000 2.586 35 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.215 35 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.215 35 G C 1.118 176.019 174.900 0.002 0.000 1.128 35 G CA 0.558 45.660 45.100 0.002 0.000 0.774 35 G HN 0.749 nan 8.290 nan 0.000 0.543 36 I N 0.380 120.952 120.570 0.002 0.000 2.726 36 I HA 0.057 4.226 4.170 -0.001 0.000 0.243 36 I C 2.767 178.885 176.117 0.003 0.000 1.082 36 I CA 0.749 62.051 61.300 0.002 0.000 1.447 36 I CB -0.557 37.444 38.000 0.002 0.000 1.250 36 I HN 0.359 nan 8.210 nan 0.000 0.453 37 C N -0.521 118.781 119.300 0.003 0.000 2.935 37 C HA 0.616 5.075 4.460 -0.001 0.000 0.308 37 C C 1.798 176.790 174.990 0.003 0.000 1.263 37 C CA 0.332 59.352 59.018 0.003 0.000 1.738 37 C CB 0.158 27.900 27.740 0.004 0.000 2.237 37 C HN 0.705 nan 8.230 nan 0.000 0.600 38 G N 0.948 109.750 108.800 0.003 0.000 2.176 38 G HA2 0.113 4.073 3.960 -0.001 0.000 0.232 38 G HA3 0.113 4.073 3.960 -0.001 0.000 0.232 38 G C 0.320 175.221 174.900 0.002 0.000 0.986 38 G CA 0.209 45.310 45.100 0.002 0.000 0.643 38 G HN 1.573 nan 8.290 nan 0.000 0.522 39 A N 0.746 123.567 122.820 0.002 0.000 2.540 39 A HA 0.580 4.900 4.320 -0.001 0.000 0.239 39 A C 1.311 178.895 177.584 0.000 0.000 1.061 39 A CA 1.046 53.084 52.037 0.002 0.000 0.758 39 A CB 0.204 19.206 19.000 0.003 0.000 0.991 39 A HN 1.891 nan 8.150 nan 0.000 0.502 40 G N 0.943 109.742 108.800 -0.001 0.000 2.340 40 G HA2 0.346 4.305 3.960 -0.001 0.000 0.245 40 G HA3 0.346 4.305 3.960 -0.001 0.000 0.245 40 G C 0.625 175.523 174.900 -0.003 0.000 1.294 40 G CA -0.392 44.706 45.100 -0.003 0.000 0.896 40 G HN 0.724 nan 8.290 nan 0.000 0.522 41 L N 1.912 123.133 121.223 -0.003 0.000 2.270 41 L HA 0.266 4.605 4.340 -0.001 0.000 0.210 41 L C 0.786 177.654 176.870 -0.004 0.000 1.104 41 L CA 0.734 55.573 54.840 -0.001 0.000 0.804 41 L CB 0.026 42.086 42.059 0.001 0.000 0.937 41 L HN 0.438 nan 8.230 nan 0.000 0.450 42 I N -0.624 119.940 120.570 -0.009 0.000 2.698 42 I HA 0.068 4.238 4.170 -0.001 0.000 0.276 42 I C 0.890 176.996 176.117 -0.019 0.000 1.166 42 I CA 0.011 61.303 61.300 -0.014 0.000 1.101 42 I CB 1.323 39.314 38.000 -0.014 0.000 1.305 42 I HN -0.032 nan 8.210 nan 0.000 0.526 43 T N -0.965 113.575 114.554 -0.022 0.000 3.037 43 T HA 0.181 4.530 4.350 -0.001 0.000 0.252 43 T C 1.591 176.270 174.700 -0.036 0.000 1.073 43 T CA 0.611 62.696 62.100 -0.025 0.000 1.091 43 T CB 0.465 69.320 68.868 -0.021 0.000 0.935 43 T HN 0.725 nan 8.240 nan 0.000 0.488 44 G N 1.624 110.396 108.800 -0.047 0.000 2.153 44 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.252 44 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.252 44 G C -0.038 174.816 174.900 -0.076 0.000 0.994 44 G CA 0.499 45.561 45.100 -0.064 0.000 0.698 44 G HN 0.683 nan 8.290 nan 0.000 0.521 45 K N -0.986 119.375 120.400 -0.065 0.000 2.346 45 K HA 0.700 5.020 4.320 -0.001 0.000 0.238 45 K C -0.344 176.218 176.600 -0.062 0.000 1.039 45 K CA -0.968 55.282 56.287 -0.063 0.000 0.861 45 K CB 2.471 34.949 32.500 -0.038 0.000 1.278 45 K HN 0.011 nan 8.250 nan 0.000 0.460 46 V N 1.558 121.446 119.914 -0.043 0.000 2.370 46 V HA 0.319 4.439 4.120 -0.001 0.000 0.279 46 V C -0.263 175.846 176.094 0.026 0.000 1.029 46 V CA -0.737 61.566 62.300 0.005 0.000 0.870 46 V CB 0.992 32.857 31.823 0.069 0.000 0.984 46 V HN 0.828 nan 8.190 nan 0.000 0.451 47 A N 3.927 126.771 122.820 0.041 0.000 2.290 47 A HA 0.717 5.037 4.320 -0.001 0.000 0.310 47 A C 0.636 178.253 177.584 0.055 0.000 1.202 47 A CA -0.100 51.960 52.037 0.038 0.000 0.837 47 A CB 0.785 19.801 19.000 0.027 0.000 1.139 47 A HN 1.023 nan 8.150 nan 0.000 0.509 48 G N 2.294 111.131 108.800 0.061 0.000 2.356 48 G HA2 0.505 4.464 3.960 -0.001 0.000 0.300 48 G HA3 0.505 4.464 3.960 -0.001 0.000 0.300 48 G C 0.064 175.012 174.900 0.079 0.000 1.107 48 G CA -0.258 44.902 45.100 0.100 0.000 0.960 48 G HN 1.013 nan 8.290 nan 0.000 0.418 49 I N -0.089 120.510 120.570 0.048 0.000 2.982 49 I HA 0.821 4.991 4.170 -0.001 0.000 0.312 49 I C -0.641 175.434 176.117 -0.071 0.000 1.041 49 I CA -1.409 59.886 61.300 -0.008 0.000 1.053 49 I CB 2.516 40.495 38.000 -0.036 0.000 1.248 49 I HN 0.414 nan 8.210 nan 0.000 0.471 50 D N 1.601 121.920 120.400 -0.135 0.000 2.384 50 D HA 0.513 5.153 4.640 -0.001 0.000 0.250 50 D C -2.357 173.767 176.300 -0.293 0.000 1.029 50 D CA -2.247 51.545 54.000 -0.347 0.000 0.990 50 D CB 1.018 41.678 40.800 -0.233 0.000 1.175 50 D HN 0.247 nan 8.370 nan 0.000 0.532 51 P HA -0.063 nan 4.420 nan 0.000 0.218 51 P C 1.152 178.405 177.300 -0.078 0.000 1.149 51 P CA 2.026 65.033 63.100 -0.156 0.000 0.817 51 P CB -0.022 31.616 31.700 -0.102 0.000 0.785 52 A N -0.217 122.556 122.820 -0.077 0.000 1.877 52 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 52 A C 2.095 179.652 177.584 -0.045 0.000 1.186 52 A CA 1.491 53.502 52.037 -0.043 0.000 0.620 52 A CB -1.511 17.471 19.000 -0.030 0.000 0.822 52 A HN 0.019 nan 8.150 nan 0.000 0.443 53 I N -0.399 120.137 120.570 -0.056 0.000 2.226 53 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 53 I C 2.435 178.514 176.117 -0.063 0.000 1.100 53 I CA 1.180 62.450 61.300 -0.049 0.000 1.374 53 I CB -1.397 36.576 38.000 -0.044 0.000 1.057 53 I HN 0.382 nan 8.210 nan 0.000 0.413 54 L N 1.672 122.845 121.223 -0.083 0.000 1.990 54 L HA -0.186 4.153 4.340 -0.001 0.000 0.213 54 L C 2.611 179.416 176.870 -0.109 0.000 1.072 54 L CA 2.402 57.178 54.840 -0.106 0.000 0.755 54 L CB -1.039 40.954 42.059 -0.109 0.000 0.889 54 L HN 0.209 nan 8.230 nan 0.000 0.432 55 A N -0.368 122.417 122.820 -0.058 0.000 1.892 55 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 55 A C 2.427 179.973 177.584 -0.064 0.000 1.188 55 A CA 2.243 54.251 52.037 -0.048 0.000 0.631 55 A CB -0.612 18.377 19.000 -0.018 0.000 0.822 55 A HN 0.578 nan 8.150 nan 0.000 0.447 56 R N -0.879 119.590 120.500 -0.052 0.000 2.066 56 R HA -0.002 4.337 4.340 -0.001 0.000 0.232 56 R C 2.498 178.768 176.300 -0.049 0.000 1.131 56 R CA 1.173 57.248 56.100 -0.041 0.000 0.955 56 R CB -0.470 29.814 30.300 -0.027 0.000 0.851 56 R HN 0.501 nan 8.270 nan 0.000 0.432 57 A N 1.451 124.233 122.820 -0.063 0.000 2.015 57 A HA -0.158 4.162 4.320 -0.001 0.000 0.219 57 A C 1.768 179.309 177.584 -0.071 0.000 1.163 57 A CA 1.121 53.129 52.037 -0.049 0.000 0.646 57 A CB -0.305 18.671 19.000 -0.039 0.000 0.806 57 A HN 0.325 nan 8.150 nan 0.000 0.448 58 E N -0.309 119.774 120.200 -0.194 0.000 2.273 58 E HA -0.211 4.138 4.350 -0.001 0.000 0.198 58 E C 1.672 178.250 176.600 -0.038 0.000 1.002 58 E CA 1.071 57.291 56.400 -0.300 0.000 0.828 58 E CB -0.150 29.213 29.700 -0.562 0.000 0.747 58 E HN 0.577 nan 8.360 nan 0.000 0.491 59 R N 0.825 121.314 120.500 -0.018 0.000 2.334 59 R HA 0.058 4.398 4.340 -0.001 0.000 0.216 59 R C -0.122 176.201 176.300 0.039 0.000 0.905 59 R CA -0.166 55.945 56.100 0.017 0.000 1.064 59 R CB 0.270 30.569 30.300 -0.002 0.000 1.046 59 R HN 0.064 nan 8.270 nan 0.000 0.508 60 D N 1.061 121.498 120.400 0.063 0.000 2.378 60 D HA -0.037 4.603 4.640 -0.001 0.000 0.238 60 D C 0.708 177.092 176.300 0.139 0.000 1.180 60 D CA 0.344 54.395 54.000 0.084 0.000 0.895 60 D CB 0.626 41.476 40.800 0.084 0.000 1.192 60 D HN -0.080 nan 8.370 nan 0.000 0.438 61 D N -0.074 120.398 120.400 0.121 0.000 2.347 61 D HA 0.006 4.645 4.640 -0.001 0.000 0.213 61 D C 0.270 176.759 176.300 0.315 0.000 0.985 61 D CA 0.205 54.306 54.000 0.170 0.000 0.879 61 D CB 0.194 41.048 40.800 0.090 0.000 0.919 61 D HN 0.082 nan 8.370 nan 0.000 0.526 62 L N 1.074 122.411 121.223 0.190 0.000 2.307 62 L HA 0.394 4.734 4.340 -0.001 0.000 0.284 62 L C -2.453 174.440 176.870 0.040 0.000 1.023 62 L CA -2.174 52.710 54.840 0.074 0.000 0.810 62 L CB 1.600 43.677 42.059 0.030 0.000 1.231 62 L HN -0.325 nan 8.230 nan 0.000 0.423 63 P HA 0.132 nan 4.420 nan 0.000 0.267 63 P C -1.446 175.879 177.300 0.041 0.000 1.200 63 P CA -0.015 63.014 63.100 -0.119 0.000 0.772 63 P CB 0.530 32.069 31.700 -0.269 0.000 0.855 64 L N 4.027 125.345 121.223 0.158 0.000 2.381 64 L HA 0.607 4.946 4.340 -0.001 0.000 0.274 64 L C -1.558 175.484 176.870 0.286 0.000 0.988 64 L CA -0.759 54.203 54.840 0.204 0.000 0.824 64 L CB 1.640 43.841 42.059 0.237 0.000 1.263 64 L HN 0.129 nan 8.230 nan 0.000 0.410 65 L N 6.219 127.587 121.223 0.241 0.000 2.305 65 L HA 0.747 5.087 4.340 -0.001 0.000 0.284 65 L C -1.348 175.781 176.870 0.432 0.000 1.013 65 L CA -0.264 54.763 54.840 0.311 0.000 0.819 65 L CB 1.799 44.001 42.059 0.237 0.000 1.227 65 L HN 0.423 nan 8.230 nan 0.000 0.417 66 V N 4.051 124.224 119.914 0.431 0.000 2.409 66 V HA 0.368 4.488 4.120 -0.001 0.000 0.291 66 V C -0.734 175.432 176.094 0.120 0.000 1.020 66 V CA -0.672 61.773 62.300 0.241 0.000 0.848 66 V CB 1.579 33.464 31.823 0.103 0.000 0.990 66 V HN 0.716 nan 8.190 nan 0.000 0.430 67 D N 4.198 124.482 120.400 -0.193 0.000 2.347 67 D HA 0.288 4.928 4.640 -0.001 0.000 0.235 67 D C -0.654 175.451 176.300 -0.327 0.000 1.149 67 D CA -0.232 53.487 54.000 -0.468 0.000 0.850 67 D CB 0.473 40.495 40.800 -1.296 0.000 1.061 67 D HN 0.291 nan 8.370 nan 0.000 0.487 68 F N 5.424 125.245 119.950 -0.216 0.000 2.413 68 F HA 0.308 4.835 4.527 -0.001 0.000 0.359 68 F C 0.428 176.164 175.800 -0.107 0.000 1.122 68 F CA -0.598 57.336 58.000 -0.110 0.000 1.160 68 F CB 0.416 39.334 39.000 -0.136 0.000 1.146 68 F HN 0.292 nan 8.300 nan 0.000 0.514 69 W N 2.680 123.872 121.300 -0.179 0.000 3.040 69 W HA 0.902 5.562 4.660 -0.000 0.000 0.344 69 W C -1.965 174.400 176.519 -0.256 0.000 1.201 69 W CA -2.039 55.151 57.345 -0.259 0.000 1.119 69 W CB 1.414 30.705 29.460 -0.282 0.000 1.478 69 W HN 0.570 nan 8.180 nan 0.000 0.586 70 A N 2.050 124.527 122.820 -0.571 0.000 2.517 70 A HA 0.576 4.895 4.320 -0.001 0.000 0.297 70 A C -2.130 174.977 177.584 -0.794 0.000 1.050 70 A CA -1.136 50.289 52.037 -1.020 0.000 0.694 70 A CB 1.750 20.154 19.000 -0.994 0.000 1.277 70 A HN 0.334 nan 8.150 nan 0.000 0.400 71 P HA -0.095 nan 4.420 nan 0.000 0.226 71 P C 1.255 178.517 177.300 -0.063 0.000 1.153 71 P CA 1.051 64.082 63.100 -0.116 0.000 0.777 71 P CB -0.110 31.573 31.700 -0.030 0.000 0.794 72 W N -0.703 120.576 121.300 -0.035 0.000 2.595 72 W HA 0.110 4.769 4.660 -0.001 0.000 0.257 72 W C 0.143 176.669 176.519 0.012 0.000 1.267 72 W CA -0.396 56.941 57.345 -0.013 0.000 1.300 72 W CB -1.318 28.119 29.460 -0.039 0.000 1.120 72 W HN -0.094 nan 8.180 nan 0.000 0.618 73 C N 3.844 122.904 119.300 -0.399 0.000 2.281 73 C HA 0.549 5.009 4.460 -0.001 0.000 0.336 73 C C 2.227 177.167 174.990 -0.083 0.000 1.217 73 C CA 0.409 59.226 59.018 -0.335 0.000 1.730 73 C CB -0.126 27.102 27.740 -0.853 0.000 2.338 73 C HN 0.481 nan 8.230 nan 0.000 0.521 74 G N 6.837 115.658 108.800 0.035 0.000 2.491 74 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.218 74 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.218 74 G C -0.659 174.251 174.900 0.018 0.000 1.180 74 G CA 1.231 46.355 45.100 0.040 0.000 0.774 74 G HN 0.643 nan 8.290 nan 0.000 0.562 75 P HA -0.041 nan 4.420 nan 0.000 0.216 75 P C 1.935 179.232 177.300 -0.004 0.000 1.150 75 P CA 0.974 64.078 63.100 0.006 0.000 0.837 75 P CB -0.153 31.550 31.700 0.005 0.000 0.786 76 C N -0.731 118.548 119.300 -0.035 0.000 2.413 76 C HA -0.121 4.338 4.460 -0.001 0.000 0.276 76 C C 2.677 177.672 174.990 0.009 0.000 1.236 76 C CA 0.831 59.844 59.018 -0.007 0.000 1.735 76 C CB -1.501 26.252 27.740 0.023 0.000 2.031 76 C HN 0.270 nan 8.230 nan 0.000 0.474 77 R N 0.403 120.921 120.500 0.029 0.000 2.081 77 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 77 R C 2.267 178.563 176.300 -0.007 0.000 1.131 77 R CA 1.401 57.513 56.100 0.020 0.000 0.960 77 R CB -0.447 29.882 30.300 0.048 0.000 0.856 77 R HN 0.690 nan 8.270 nan 0.000 0.436 78 Q N 0.001 119.805 119.800 0.007 0.000 2.119 78 Q HA -0.143 4.197 4.340 -0.001 0.000 0.201 78 Q C 2.014 178.021 176.000 0.012 0.000 0.972 78 Q CA 1.322 57.131 55.803 0.010 0.000 0.847 78 Q CB -0.092 28.658 28.738 0.019 0.000 0.903 78 Q HN 0.157 nan 8.270 nan 0.000 0.433 79 M N 0.380 119.991 119.600 0.018 0.000 2.319 79 M HA 0.019 4.499 4.480 -0.001 0.000 0.265 79 M C 1.833 178.153 176.300 0.034 0.000 1.068 79 M CA 1.105 56.437 55.300 0.053 0.000 1.118 79 M CB -0.222 32.440 32.600 0.102 0.000 1.395 79 M HN 0.151 nan 8.290 nan 0.000 0.435 80 A N 1.428 124.215 122.820 -0.055 0.000 1.873 80 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 80 A C -0.316 177.258 177.584 -0.017 0.000 1.193 80 A CA 1.945 53.914 52.037 -0.113 0.000 0.629 80 A CB -2.324 16.527 19.000 -0.248 0.000 0.826 80 A HN 0.516 nan 8.150 nan 0.000 0.447 81 P HA -0.095 nan 4.420 nan 0.000 0.225 81 P C 1.005 178.311 177.300 0.010 0.000 1.156 81 P CA 0.791 63.886 63.100 -0.008 0.000 0.787 81 P CB -0.064 31.627 31.700 -0.015 0.000 0.802 82 Q N -1.084 118.737 119.800 0.034 0.000 2.119 82 Q HA -0.102 4.238 4.340 -0.001 0.000 0.201 82 Q C 2.022 178.059 176.000 0.061 0.000 0.972 82 Q CA 1.042 56.866 55.803 0.035 0.000 0.847 82 Q CB -1.066 27.698 28.738 0.044 0.000 0.903 82 Q HN 0.265 nan 8.270 nan 0.000 0.433 83 F N 2.114 122.029 119.950 -0.059 0.000 2.186 83 F HA -0.163 4.363 4.527 -0.001 0.000 0.299 83 F C 2.232 177.992 175.800 -0.066 0.000 1.090 83 F CA 1.349 59.314 58.000 -0.058 0.000 1.307 83 F CB 0.026 39.011 39.000 -0.025 0.000 1.019 83 F HN 0.096 nan 8.300 nan 0.000 0.489 84 Q N -0.274 119.517 119.800 -0.015 0.000 2.084 84 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 84 Q C 2.488 178.417 176.000 -0.118 0.000 0.978 84 Q CA 1.507 57.256 55.803 -0.090 0.000 0.844 84 Q CB -0.532 28.179 28.738 -0.044 0.000 0.898 84 Q HN 0.481 nan 8.270 nan 0.000 0.426 85 A N 1.319 124.088 122.820 -0.086 0.000 1.877 85 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 85 A C 2.348 179.860 177.584 -0.121 0.000 1.186 85 A CA 1.691 53.678 52.037 -0.084 0.000 0.620 85 A CB -0.960 18.007 19.000 -0.056 0.000 0.822 85 A HN 0.406 nan 8.150 nan 0.000 0.443 86 A N -0.126 122.596 122.820 -0.163 0.000 1.908 86 A HA 0.082 4.402 4.320 -0.001 0.000 0.218 86 A C 2.525 179.958 177.584 -0.252 0.000 1.181 86 A CA 2.390 54.300 52.037 -0.211 0.000 0.627 86 A CB -1.095 17.742 19.000 -0.271 0.000 0.818 86 A HN 1.132 nan 8.150 nan 0.000 0.445 87 A N -0.173 122.449 122.820 -0.330 0.000 1.877 87 A HA 0.121 4.441 4.320 -0.001 0.000 0.216 87 A C 2.543 180.027 177.584 -0.167 0.000 1.186 87 A CA 2.305 54.172 52.037 -0.283 0.000 0.620 87 A CB -1.128 17.695 19.000 -0.294 0.000 0.822 87 A HN 1.143 nan 8.150 nan 0.000 0.443 88 A N -1.053 121.686 122.820 -0.135 0.000 1.908 88 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 88 A C 2.314 179.847 177.584 -0.084 0.000 1.181 88 A CA 2.417 54.399 52.037 -0.092 0.000 0.627 88 A CB -1.340 17.616 19.000 -0.074 0.000 0.818 88 A HN 0.443 nan 8.150 nan 0.000 0.445 89 T N 0.140 114.639 114.554 -0.092 0.000 2.821 89 T HA -0.019 4.330 4.350 -0.001 0.000 0.267 89 T C 1.461 176.114 174.700 -0.078 0.000 1.046 89 T CA 1.362 63.416 62.100 -0.077 0.000 1.139 89 T CB -0.272 68.550 68.868 -0.077 0.000 0.871 89 T HN 0.348 nan 8.240 nan 0.000 0.454 90 L N 0.842 122.006 121.223 -0.098 0.000 2.611 90 L HA 0.362 4.702 4.340 -0.001 0.000 0.229 90 L C 1.115 177.937 176.870 -0.081 0.000 1.137 90 L CA -0.646 54.138 54.840 -0.092 0.000 0.901 90 L CB -0.406 41.585 42.059 -0.113 0.000 1.098 90 L HN 0.096 nan 8.230 nan 0.000 0.456 91 A N 0.352 123.127 122.820 -0.076 0.000 2.545 91 A HA 0.360 4.680 4.320 -0.001 0.000 0.253 91 A C 1.462 179.017 177.584 -0.050 0.000 1.074 91 A CA 0.885 52.884 52.037 -0.063 0.000 0.760 91 A CB -0.315 18.651 19.000 -0.057 0.000 1.005 91 A HN 0.608 nan 8.150 nan 0.000 0.506 92 G N 1.219 109.992 108.800 -0.044 0.000 2.268 92 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.240 92 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.240 92 G C 1.015 175.892 174.900 -0.039 0.000 1.010 92 G CA 0.913 45.992 45.100 -0.035 0.000 0.618 92 G HN 0.903 nan 8.290 nan 0.000 0.516 93 Q N -0.455 119.315 119.800 -0.051 0.000 2.304 93 Q HA 0.500 4.840 4.340 -0.001 0.000 0.204 93 Q C 0.353 176.309 176.000 -0.073 0.000 0.936 93 Q CA 1.358 57.125 55.803 -0.061 0.000 0.878 93 Q CB 0.598 29.299 28.738 -0.063 0.000 0.983 93 Q HN 0.536 nan 8.270 nan 0.000 0.516 94 V N 1.418 121.291 119.914 -0.068 0.000 2.808 94 V HA 0.434 4.554 4.120 -0.001 0.000 0.308 94 V C -1.173 174.889 176.094 -0.052 0.000 1.099 94 V CA -0.873 61.390 62.300 -0.062 0.000 0.920 94 V CB 1.981 33.766 31.823 -0.064 0.000 1.014 94 V HN 0.189 nan 8.190 nan 0.000 0.425 95 R N 3.215 123.701 120.500 -0.022 0.000 2.368 95 R HA 0.737 5.077 4.340 -0.001 0.000 0.302 95 R C -1.350 174.951 176.300 0.001 0.000 1.002 95 R CA -0.605 55.485 56.100 -0.017 0.000 0.929 95 R CB 1.192 31.495 30.300 0.006 0.000 1.073 95 R HN 0.423 nan 8.270 nan 0.000 0.464 96 L N 1.890 123.088 121.223 -0.042 0.000 2.329 96 L HA 0.715 5.054 4.340 -0.001 0.000 0.279 96 L C -0.385 176.548 176.870 0.106 0.000 1.014 96 L CA -0.080 54.745 54.840 -0.025 0.000 0.814 96 L CB 1.941 43.759 42.059 -0.402 0.000 1.257 96 L HN 0.849 nan 8.230 nan 0.000 0.424 97 A N 3.147 126.128 122.820 0.269 0.000 2.556 97 A HA 0.872 5.192 4.320 -0.001 0.000 0.294 97 A C -1.283 176.432 177.584 0.218 0.000 1.091 97 A CA -0.721 51.436 52.037 0.201 0.000 0.704 97 A CB 1.797 20.846 19.000 0.082 0.000 1.300 97 A HN 0.628 nan 8.150 nan 0.000 0.406 98 K N 0.563 121.014 120.400 0.085 0.000 2.395 98 K HA 0.868 5.188 4.320 -0.001 0.000 0.247 98 K C -1.476 175.158 176.600 0.056 0.000 0.973 98 K CA -0.613 55.654 56.287 -0.033 0.000 0.828 98 K CB 2.362 34.740 32.500 -0.203 0.000 1.272 98 K HN 0.675 nan 8.250 nan 0.000 0.439 99 I N 1.448 122.064 120.570 0.075 0.000 2.571 99 I HA 0.174 4.344 4.170 -0.001 0.000 0.289 99 I C -1.614 174.512 176.117 0.014 0.000 1.115 99 I CA -0.659 60.665 61.300 0.039 0.000 1.045 99 I CB 2.066 39.934 38.000 -0.219 0.000 1.238 99 I HN 0.812 nan 8.210 nan 0.000 0.424 100 D N 5.070 125.444 120.400 -0.044 0.000 2.352 100 D HA 0.099 4.739 4.640 -0.001 0.000 0.245 100 D C 1.136 177.276 176.300 -0.267 0.000 1.224 100 D CA -0.044 53.608 54.000 -0.580 0.000 0.879 100 D CB 1.383 41.872 40.800 -0.517 0.000 1.057 100 D HN 0.664 nan 8.370 nan 0.000 0.491 101 T N 0.653 115.038 114.554 -0.282 0.000 3.085 101 T HA -0.129 4.220 4.350 -0.001 0.000 0.263 101 T C 1.492 176.168 174.700 -0.040 0.000 1.127 101 T CA 0.728 62.799 62.100 -0.049 0.000 1.103 101 T CB 0.070 68.953 68.868 0.025 0.000 0.921 101 T HN 0.474 nan 8.240 nan 0.000 0.510 102 Q N 0.986 120.706 119.800 -0.133 0.000 2.062 102 Q HA 0.125 4.465 4.340 -0.001 0.000 0.196 102 Q C 2.532 178.456 176.000 -0.126 0.000 0.967 102 Q CA 1.140 56.914 55.803 -0.048 0.000 0.832 102 Q CB -0.468 28.272 28.738 0.004 0.000 0.899 102 Q HN 0.624 nan 8.270 nan 0.000 0.442 103 A N 0.160 122.831 122.820 -0.248 0.000 1.969 103 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 103 A C 0.415 177.670 177.584 -0.547 0.000 1.169 103 A CA 0.908 52.709 52.037 -0.395 0.000 0.635 103 A CB -0.190 18.516 19.000 -0.491 0.000 0.810 103 A HN 0.451 nan 8.150 nan 0.000 0.445 104 H N -0.902 118.144 119.070 -0.040 0.000 2.530 104 H HA 0.240 4.795 4.556 -0.001 0.000 0.246 104 H C -2.215 173.124 175.328 0.020 0.000 1.346 104 H CA -1.818 54.229 56.048 -0.002 0.000 1.424 104 H CB 0.635 30.399 29.762 0.004 0.000 1.445 104 H HN 0.324 nan 8.280 nan 0.000 0.511 105 P HA 0.029 nan 4.420 nan 0.000 0.242 105 P C 1.158 178.507 177.300 0.082 0.000 1.197 105 P CA 0.471 63.610 63.100 0.065 0.000 0.765 105 P CB 0.407 32.124 31.700 0.028 0.000 0.936 106 A N -0.647 122.236 122.820 0.104 0.000 2.197 106 A HA 0.107 4.427 4.320 -0.001 0.000 0.210 106 A C 2.078 179.744 177.584 0.137 0.000 1.180 106 A CA 0.248 52.343 52.037 0.097 0.000 0.846 106 A CB -1.015 18.032 19.000 0.079 0.000 0.884 106 A HN 0.058 nan 8.150 nan 0.000 0.487 107 V N 0.069 120.098 119.914 0.192 0.000 2.490 107 V HA -0.183 3.936 4.120 -0.001 0.000 0.250 107 V C 2.701 179.010 176.094 0.358 0.000 1.061 107 V CA 2.179 64.662 62.300 0.306 0.000 1.064 107 V CB -0.450 31.547 31.823 0.291 0.000 0.670 107 V HN 0.567 nan 8.190 nan 0.000 0.461 108 A N -0.077 122.872 122.820 0.215 0.000 1.873 108 A HA -0.024 4.295 4.320 -0.001 0.000 0.215 108 A C 2.382 180.004 177.584 0.063 0.000 1.186 108 A CA 1.804 53.903 52.037 0.102 0.000 0.616 108 A CB -1.402 17.642 19.000 0.075 0.000 0.823 108 A HN 0.599 nan 8.150 nan 0.000 0.442 109 G N -0.412 108.429 108.800 0.068 0.000 2.440 109 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 109 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 109 G C 1.681 176.592 174.900 0.018 0.000 1.154 109 G CA 0.877 45.997 45.100 0.033 0.000 0.767 109 G HN 0.580 nan 8.290 nan 0.000 0.552 110 R N -0.680 119.843 120.500 0.039 0.000 2.285 110 R HA -0.005 4.334 4.340 -0.001 0.000 0.213 110 R C 1.011 177.155 176.300 -0.261 0.000 1.068 110 R CA 0.898 56.954 56.100 -0.073 0.000 1.004 110 R CB -0.113 30.153 30.300 -0.057 0.000 0.873 110 R HN 0.491 nan 8.270 nan 0.000 0.467 111 H N -0.706 118.344 119.070 -0.033 0.000 2.581 111 H HA 0.310 4.865 4.556 -0.001 0.000 0.275 111 H C -0.236 175.010 175.328 -0.137 0.000 1.126 111 H CA -0.393 55.601 56.048 -0.090 0.000 1.097 111 H CB 0.493 30.112 29.762 -0.238 0.000 1.626 111 H HN -0.015 nan 8.280 nan 0.000 0.565 112 R N 0.400 120.885 120.500 -0.025 0.000 3.641 112 R HA -0.140 4.200 4.340 -0.001 0.000 0.286 112 R C -0.738 175.523 176.300 -0.065 0.000 1.153 112 R CA 0.298 56.377 56.100 -0.036 0.000 0.775 112 R CB -1.952 28.332 30.300 -0.027 0.000 1.215 112 R HN 0.307 nan 8.270 nan 0.000 0.474 113 I N 1.234 121.744 120.570 -0.101 0.000 2.416 113 I HA 0.022 4.192 4.170 -0.001 0.000 0.288 113 I C 1.548 177.624 176.117 -0.067 0.000 1.051 113 I CA 0.489 61.702 61.300 -0.144 0.000 1.375 113 I CB 1.233 39.089 38.000 -0.240 0.000 1.407 113 I HN 0.284 nan 8.210 nan 0.000 0.516 114 Q N 4.261 124.029 119.800 -0.054 0.000 2.453 114 Q HA 0.228 4.568 4.340 -0.001 0.000 0.192 114 Q C 1.005 177.000 176.000 -0.009 0.000 0.965 114 Q CA -0.099 55.693 55.803 -0.019 0.000 0.836 114 Q CB 0.003 28.734 28.738 -0.012 0.000 1.069 114 Q HN 0.819 nan 8.270 nan 0.000 0.594 115 G N 1.739 110.529 108.800 -0.016 0.000 2.491 115 G HA2 0.358 4.318 3.960 -0.001 0.000 0.238 115 G HA3 0.358 4.318 3.960 -0.001 0.000 0.238 115 G C -0.162 174.704 174.900 -0.057 0.000 1.277 115 G CA -0.101 44.991 45.100 -0.014 0.000 0.851 115 G HN 0.390 nan 8.290 nan 0.000 0.573 116 I N -0.256 120.276 120.570 -0.064 0.000 2.785 116 I HA 0.632 4.802 4.170 -0.001 0.000 0.302 116 I C -2.327 173.702 176.117 -0.145 0.000 1.069 116 I CA -2.990 58.227 61.300 -0.138 0.000 1.045 116 I CB 2.501 40.410 38.000 -0.153 0.000 1.236 116 I HN 0.264 nan 8.210 nan 0.000 0.429 117 P HA 0.305 nan 4.420 nan 0.000 0.271 117 P C -0.923 176.036 177.300 -0.570 0.000 1.218 117 P CA -0.091 62.779 63.100 -0.383 0.000 0.780 117 P CB 1.195 32.642 31.700 -0.422 0.000 0.901 118 A N 2.219 124.656 122.820 -0.639 0.000 2.401 118 A HA 0.768 5.087 4.320 -0.001 0.000 0.310 118 A C -1.310 175.893 177.584 -0.634 0.000 1.075 118 A CA -0.556 51.170 52.037 -0.518 0.000 0.746 118 A CB 0.902 19.763 19.000 -0.232 0.000 1.277 118 A HN 0.364 nan 8.150 nan 0.000 0.425 119 F N 1.045 121.054 119.950 0.099 0.000 2.507 119 F HA 0.660 5.187 4.527 -0.001 0.000 0.325 119 F C -0.100 175.792 175.800 0.155 0.000 1.116 119 F CA -0.548 57.548 58.000 0.160 0.000 0.930 119 F CB 1.866 40.943 39.000 0.129 0.000 1.146 119 F HN 0.315 nan 8.300 nan 0.000 0.447 120 I N 4.200 124.981 120.570 0.351 0.000 2.436 120 I HA 0.337 4.506 4.170 -0.001 0.000 0.289 120 I C -1.284 174.792 176.117 -0.068 0.000 1.010 120 I CA -0.971 60.352 61.300 0.038 0.000 1.098 120 I CB 2.113 40.018 38.000 -0.158 0.000 1.266 120 I HN 0.375 nan 8.210 nan 0.000 0.434 121 L N 7.475 128.620 121.223 -0.130 0.000 2.257 121 L HA 0.555 4.895 4.340 -0.001 0.000 0.290 121 L C -1.203 175.541 176.870 -0.209 0.000 1.044 121 L CA 0.312 55.117 54.840 -0.059 0.000 0.810 121 L CB 0.272 42.346 42.059 0.024 0.000 1.193 121 L HN 0.248 nan 8.230 nan 0.000 0.425 122 F N 3.873 123.920 119.950 0.160 0.000 2.483 122 F HA 0.613 5.139 4.527 -0.001 0.000 0.329 122 F C -0.178 175.740 175.800 0.197 0.000 1.064 122 F CA -0.495 57.604 58.000 0.165 0.000 0.986 122 F CB 1.416 40.514 39.000 0.163 0.000 1.218 122 F HN 0.492 nan 8.300 nan 0.000 0.484 123 H N 1.107 120.332 119.070 0.260 0.000 3.154 123 H HA 0.231 4.786 4.556 -0.001 0.000 0.330 123 H C -0.894 174.509 175.328 0.124 0.000 1.033 123 H CA -1.802 54.336 56.048 0.150 0.000 1.393 123 H CB 0.942 30.758 29.762 0.090 0.000 1.951 123 H HN 0.578 nan 8.280 nan 0.000 0.466 124 K N 3.543 123.957 120.400 0.023 0.000 3.071 124 K HA -0.213 4.107 4.320 -0.001 0.000 0.262 124 K C 0.869 177.479 176.600 0.015 0.000 0.977 124 K CA 1.075 57.322 56.287 -0.066 0.000 0.721 124 K CB -1.632 30.726 32.500 -0.236 0.000 1.293 124 K HN 1.178 nan 8.250 nan 0.000 0.475 125 G N -0.251 108.603 108.800 0.089 0.000 2.179 125 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.260 125 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.260 125 G C -0.027 174.970 174.900 0.162 0.000 0.977 125 G CA 0.644 45.804 45.100 0.101 0.000 0.641 125 G HN 0.420 nan 8.290 nan 0.000 0.533 126 R N 0.332 120.943 120.500 0.185 0.000 2.532 126 R HA 0.547 4.887 4.340 -0.001 0.000 0.295 126 R C -0.105 176.343 176.300 0.245 0.000 0.968 126 R CA -0.733 55.473 56.100 0.177 0.000 0.916 126 R CB 1.515 31.875 30.300 0.100 0.000 1.124 126 R HN 0.320 nan 8.270 nan 0.000 0.463 127 E N 3.403 123.705 120.200 0.168 0.000 2.129 127 E HA 0.032 4.382 4.350 -0.001 0.000 0.283 127 E C 0.360 176.963 176.600 0.005 0.000 1.080 127 E CA -0.145 56.263 56.400 0.013 0.000 0.867 127 E CB 0.608 30.295 29.700 -0.022 0.000 1.056 127 E HN 0.559 nan 8.360 nan 0.000 0.404 128 L N 3.317 124.534 121.223 -0.011 0.000 2.179 128 L HA 0.209 4.549 4.340 -0.001 0.000 0.208 128 L C 0.840 177.691 176.870 -0.033 0.000 1.096 128 L CA 0.560 55.397 54.840 -0.005 0.000 0.779 128 L CB -0.133 41.928 42.059 0.005 0.000 0.922 128 L HN 0.537 nan 8.230 nan 0.000 0.443 129 A N -0.289 122.511 122.820 -0.035 0.000 2.586 129 A HA 0.685 5.005 4.320 -0.001 0.000 0.291 129 A C -1.247 176.397 177.584 0.101 0.000 1.062 129 A CA -0.588 51.475 52.037 0.044 0.000 0.666 129 A CB 1.531 20.518 19.000 -0.021 0.000 1.281 129 A HN 0.071 nan 8.150 nan 0.000 0.421 130 R N 0.267 120.892 120.500 0.209 0.000 2.651 130 R HA 0.780 5.120 4.340 -0.001 0.000 0.278 130 R C -1.170 175.251 176.300 0.201 0.000 1.010 130 R CA 0.093 56.289 56.100 0.160 0.000 0.896 130 R CB 2.019 32.352 30.300 0.054 0.000 1.211 130 R HN 1.899 nan 8.270 nan 0.000 0.456 131 A N 2.041 124.947 122.820 0.144 0.000 2.539 131 A HA 0.880 5.200 4.320 -0.001 0.000 0.296 131 A C -1.670 175.968 177.584 0.091 0.000 1.073 131 A CA -0.430 51.610 52.037 0.005 0.000 0.700 131 A CB 2.041 20.840 19.000 -0.335 0.000 1.296 131 A HN 0.845 nan 8.150 nan 0.000 0.405 132 A N 0.098 122.935 122.820 0.028 0.000 2.414 132 A HA 0.974 5.293 4.320 -0.001 0.000 0.306 132 A C 0.199 177.801 177.584 0.030 0.000 1.054 132 A CA -0.004 52.029 52.037 -0.008 0.000 0.724 132 A CB 1.181 20.156 19.000 -0.040 0.000 1.267 132 A HN 2.874 nan 8.150 nan 0.000 0.418 133 G N -0.150 108.665 108.800 0.025 0.000 2.784 133 G HA2 0.500 4.460 3.960 -0.001 0.000 0.686 133 G HA3 0.500 4.460 3.960 -0.001 0.000 0.686 133 G C 0.011 175.020 174.900 0.181 0.000 1.156 133 G CA -0.201 44.934 45.100 0.058 0.000 0.757 133 G HN 2.308 nan 8.290 nan 0.000 0.642 134 A N 2.014 124.913 122.820 0.132 0.000 2.498 134 A HA 0.713 5.033 4.320 -0.001 0.000 0.239 134 A C 0.985 178.631 177.584 0.102 0.000 1.068 134 A CA 1.277 53.414 52.037 0.166 0.000 0.766 134 A CB 0.216 19.271 19.000 0.092 0.000 1.003 134 A HN 1.881 nan 8.150 nan 0.000 0.497 135 R N 1.278 121.820 120.500 0.070 0.000 2.764 135 R HA 0.626 4.965 4.340 -0.001 0.000 0.270 135 R C -3.407 172.884 176.300 -0.015 0.000 1.014 135 R CA -1.925 54.174 56.100 -0.002 0.000 0.904 135 R CB 0.442 30.707 30.300 -0.058 0.000 1.236 135 R HN 0.356 nan 8.270 nan 0.000 0.466 136 P HA 0.028 nan 4.420 nan 0.000 0.268 136 P C 0.390 177.667 177.300 -0.039 0.000 1.208 136 P CA 0.389 63.477 63.100 -0.019 0.000 0.777 136 P CB 0.747 32.437 31.700 -0.017 0.000 0.875 137 A N 2.572 125.371 122.820 -0.035 0.000 1.903 137 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 137 A C 2.256 179.808 177.584 -0.054 0.000 1.191 137 A CA 2.709 54.714 52.037 -0.052 0.000 0.638 137 A CB -1.913 17.057 19.000 -0.049 0.000 0.823 137 A HN 0.648 nan 8.150 nan 0.000 0.451 138 S N -0.387 115.290 115.700 -0.038 0.000 2.374 138 S HA -0.272 4.197 4.470 -0.001 0.000 0.227 138 S C 1.903 176.490 174.600 -0.022 0.000 1.037 138 S CA 1.682 59.864 58.200 -0.029 0.000 1.024 138 S CB -0.501 62.686 63.200 -0.021 0.000 0.861 138 S HN 0.723 nan 8.310 nan 0.000 0.456 139 E N 0.525 120.709 120.200 -0.026 0.000 2.047 139 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 139 E C 2.097 178.691 176.600 -0.011 0.000 0.987 139 E CA 1.045 57.435 56.400 -0.016 0.000 0.799 139 E CB -0.230 29.450 29.700 -0.034 0.000 0.752 139 E HN 0.467 nan 8.360 nan 0.000 0.449 140 L N 0.643 121.823 121.223 -0.073 0.000 2.012 140 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 140 L C 2.308 179.185 176.870 0.011 0.000 1.073 140 L CA 1.408 56.196 54.840 -0.088 0.000 0.748 140 L CB -0.550 41.366 42.059 -0.237 0.000 0.891 140 L HN 0.049 nan 8.230 nan 0.000 0.431 141 V N 0.111 120.007 119.914 -0.030 0.000 2.287 141 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 141 V C 2.614 178.710 176.094 0.003 0.000 1.053 141 V CA 1.952 64.235 62.300 -0.028 0.000 1.027 141 V CB -1.706 30.087 31.823 -0.050 0.000 0.646 141 V HN 0.654 nan 8.190 nan 0.000 0.447 142 G N -0.984 107.830 108.800 0.022 0.000 2.446 142 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.217 142 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.217 142 G C 1.553 176.491 174.900 0.063 0.000 1.168 142 G CA 1.095 46.214 45.100 0.032 0.000 0.771 142 G HN 0.498 nan 8.290 nan 0.000 0.551 143 F N 1.279 121.199 119.950 -0.050 0.000 2.075 143 F HA -0.105 4.421 4.527 -0.001 0.000 0.297 143 F C 2.694 178.471 175.800 -0.037 0.000 1.113 143 F CA 1.687 59.663 58.000 -0.040 0.000 1.218 143 F CB -0.428 38.543 39.000 -0.047 0.000 0.984 143 F HN 0.009 nan 8.300 nan 0.000 0.472 144 V N 1.093 120.988 119.914 -0.031 0.000 2.295 144 V HA -0.298 3.821 4.120 -0.001 0.000 0.246 144 V C 2.549 178.547 176.094 -0.159 0.000 1.049 144 V CA 2.338 64.558 62.300 -0.133 0.000 1.024 144 V CB -0.715 31.105 31.823 -0.006 0.000 0.648 144 V HN 0.287 nan 8.190 nan 0.000 0.447 145 R N 0.070 120.511 120.500 -0.099 0.000 2.105 145 R HA -0.130 4.209 4.340 -0.001 0.000 0.239 145 R C 2.454 178.690 176.300 -0.107 0.000 1.135 145 R CA 1.468 57.514 56.100 -0.089 0.000 0.967 145 R CB -0.871 29.393 30.300 -0.059 0.000 0.861 145 R HN 0.607 nan 8.270 nan 0.000 0.442 146 G N 1.316 110.040 108.800 -0.127 0.000 2.450 146 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.220 146 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.220 146 G C 1.324 176.118 174.900 -0.176 0.000 1.130 146 G CA 0.538 45.558 45.100 -0.134 0.000 0.760 146 G HN 0.140 nan 8.290 nan 0.000 0.557 147 K N -0.053 120.187 120.400 -0.266 0.000 2.366 147 K HA 0.216 4.536 4.320 -0.001 0.000 0.198 147 K C 2.126 178.639 176.600 -0.144 0.000 1.044 147 K CA 0.208 56.344 56.287 -0.251 0.000 0.973 147 K CB 0.043 32.316 32.500 -0.377 0.000 0.767 147 K HN 0.367 nan 8.250 nan 0.000 0.475 148 L N -0.422 120.726 121.223 -0.125 0.000 2.567 148 L HA 0.140 4.480 4.340 -0.001 0.000 0.225 148 L C 1.142 177.978 176.870 -0.058 0.000 1.119 148 L CA -0.174 54.614 54.840 -0.085 0.000 0.871 148 L CB 0.324 42.324 42.059 -0.098 0.000 1.036 148 L HN 0.025 nan 8.230 nan 0.000 0.459 149 G N 0.000 108.763 108.800 -0.061 0.000 5.446 149 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 149 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 149 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925