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_D 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 0.000 176.295 176.300 -0.008 0.000 2.045 14 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 14 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 15 A N 2.424 125.241 122.820 -0.004 0.000 2.545 15 A HA 0.292 4.611 4.320 -0.001 0.000 0.277 15 A C 1.780 179.364 177.584 -0.000 0.000 1.301 15 A CA 0.616 52.651 52.037 -0.003 0.000 0.935 15 A CB -0.205 18.796 19.000 0.001 0.000 1.093 15 A HN 0.519 nan 8.150 nan 0.000 0.519 16 S N -0.535 115.164 115.700 -0.002 0.000 2.387 16 S HA -0.123 4.346 4.470 -0.001 0.000 0.230 16 S C 1.843 176.443 174.600 -0.001 0.000 1.035 16 S CA 1.696 59.896 58.200 -0.000 0.000 1.014 16 S CB -0.777 62.422 63.200 -0.002 0.000 0.836 16 S HN 0.697 nan 8.310 nan 0.000 0.466 17 G N 0.996 109.793 108.800 -0.005 0.000 2.650 17 G HA2 0.202 4.162 3.960 -0.001 0.000 0.214 17 G HA3 0.202 4.162 3.960 -0.001 0.000 0.214 17 G C 0.495 175.392 174.900 -0.005 0.000 1.136 17 G CA 0.466 45.561 45.100 -0.007 0.000 0.789 17 G HN 0.722 nan 8.290 nan 0.000 0.536 18 V N 0.386 120.301 119.914 0.001 0.000 2.583 18 V HA 0.486 4.605 4.120 -0.001 0.000 0.287 18 V C -0.244 175.866 176.094 0.027 0.000 1.051 18 V CA -1.134 61.172 62.300 0.010 0.000 1.010 18 V CB 0.802 32.631 31.823 0.011 0.000 0.988 18 V HN 0.263 nan 8.190 nan 0.000 0.478 19 R N 5.686 126.207 120.500 0.035 0.000 2.204 19 R HA 0.502 4.842 4.340 -0.001 0.000 0.341 19 R C -0.905 175.511 176.300 0.192 0.000 1.035 19 R CA -0.600 55.545 56.100 0.074 0.000 0.887 19 R CB 1.174 31.452 30.300 -0.037 0.000 1.114 19 R HN 0.707 nan 8.270 nan 0.000 0.473 20 L N 2.295 123.636 121.223 0.198 0.000 2.307 20 L HA 0.639 4.978 4.340 -0.001 0.000 0.284 20 L C -0.821 176.079 176.870 0.051 0.000 1.023 20 L CA -0.330 54.581 54.840 0.119 0.000 0.810 20 L CB 1.737 43.826 42.059 0.050 0.000 1.231 20 L HN 0.705 nan 8.230 nan 0.000 0.423 21 A N 5.971 128.685 122.820 -0.176 0.000 2.355 21 A HA 0.856 5.175 4.320 -0.001 0.000 0.324 21 A C -1.003 176.477 177.584 -0.174 0.000 1.117 21 A CA -0.537 51.272 52.037 -0.381 0.000 0.785 21 A CB 0.917 19.425 19.000 -0.820 0.000 1.254 21 A HN 0.670 nan 8.150 nan 0.000 0.453 22 I N 1.940 122.433 120.570 -0.129 0.000 2.447 22 I HA 0.438 4.607 4.170 -0.001 0.000 0.287 22 I C -0.756 175.324 176.117 -0.062 0.000 1.023 22 I CA -0.908 60.349 61.300 -0.071 0.000 1.083 22 I CB 1.908 39.885 38.000 -0.039 0.000 1.245 22 I HN 0.394 nan 8.210 nan 0.000 0.434 23 V N 6.228 126.113 119.914 -0.047 0.000 2.409 23 V HA 0.881 5.000 4.120 -0.001 0.000 0.291 23 V C -0.417 175.671 176.094 -0.009 0.000 1.020 23 V CA -0.066 62.216 62.300 -0.030 0.000 0.848 23 V CB 1.457 33.261 31.823 -0.032 0.000 0.990 23 V HN 0.825 nan 8.190 nan 0.000 0.430 24 A N 5.215 128.037 122.820 0.004 0.000 2.343 24 A HA 0.836 5.155 4.320 -0.001 0.000 0.308 24 A C 0.138 177.746 177.584 0.039 0.000 1.092 24 A CA -0.073 51.976 52.037 0.021 0.000 0.751 24 A CB 1.583 20.597 19.000 0.023 0.000 1.203 24 A HN 1.420 nan 8.150 nan 0.000 0.452 25 S N 1.447 117.181 115.700 0.056 0.000 2.626 25 S HA 0.484 4.953 4.470 -0.001 0.000 0.257 25 S C 0.632 175.303 174.600 0.119 0.000 1.288 25 S CA 0.308 58.563 58.200 0.092 0.000 0.980 25 S CB 1.005 64.266 63.200 0.101 0.000 0.975 25 S HN 0.759 nan 8.310 nan 0.000 0.577 26 S N -1.818 113.983 115.700 0.168 0.000 2.687 26 S HA 0.213 4.682 4.470 -0.001 0.000 0.247 26 S C -0.671 174.018 174.600 0.149 0.000 1.050 26 S CA -0.574 57.703 58.200 0.129 0.000 1.063 26 S CB -0.160 63.084 63.200 0.072 0.000 1.039 26 S HN 0.679 nan 8.310 nan 0.000 0.580 27 W N 4.465 125.771 121.300 0.010 0.000 2.308 27 W HA 0.266 4.926 4.660 -0.000 0.000 0.324 27 W C 0.569 177.100 176.519 0.019 0.000 1.387 27 W CA 0.888 58.200 57.345 -0.054 0.000 1.250 27 W CB -0.214 29.243 29.460 -0.005 0.000 1.257 27 W HN 0.379 nan 8.180 nan 0.000 0.554 28 H N 1.710 120.876 119.070 0.160 0.000 2.929 28 H HA -0.153 4.402 4.556 -0.001 0.000 0.341 28 H C 1.232 176.603 175.328 0.073 0.000 1.258 28 H CA 0.633 56.747 56.048 0.110 0.000 1.185 28 H CB -1.436 28.419 29.762 0.155 0.000 1.553 28 H HN 0.821 nan 8.280 nan 0.000 0.438 29 G N 1.203 110.051 108.800 0.079 0.000 2.422 29 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 29 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 29 G C 1.608 176.543 174.900 0.058 0.000 1.146 29 G CA 0.975 46.107 45.100 0.054 0.000 0.769 29 G HN 0.556 nan 8.290 nan 0.000 0.547 30 K N 0.335 120.768 120.400 0.055 0.000 2.057 30 K HA -0.006 4.313 4.320 -0.001 0.000 0.207 30 K C 2.320 178.953 176.600 0.055 0.000 1.049 30 K CA 1.267 57.582 56.287 0.046 0.000 0.931 30 K CB -0.325 32.199 32.500 0.039 0.000 0.714 30 K HN 0.380 nan 8.250 nan 0.000 0.440 31 I N 0.919 121.537 120.570 0.081 0.000 2.353 31 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 31 I C 2.438 178.596 176.117 0.069 0.000 1.119 31 I CA 0.584 61.927 61.300 0.071 0.000 1.417 31 I CB -0.383 37.665 38.000 0.080 0.000 1.078 31 I HN 0.312 nan 8.210 nan 0.000 0.421 32 C N 0.943 120.297 119.300 0.090 0.000 2.413 32 C HA -0.173 4.286 4.460 -0.001 0.000 0.276 32 C C 2.460 177.480 174.990 0.050 0.000 1.248 32 C CA 0.912 59.976 59.018 0.077 0.000 1.742 32 C CB -0.983 26.813 27.740 0.094 0.000 2.017 32 C HN 0.519 nan 8.230 nan 0.000 0.481 33 D N 0.855 121.281 120.400 0.044 0.000 2.144 33 D HA -0.068 4.571 4.640 -0.001 0.000 0.199 33 D C 2.270 178.584 176.300 0.025 0.000 0.984 33 D CA 1.600 55.618 54.000 0.030 0.000 0.834 33 D CB -0.494 40.321 40.800 0.025 0.000 0.955 33 D HN 0.511 nan 8.370 nan 0.000 0.465 34 A N 0.639 123.476 122.820 0.028 0.000 1.877 34 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 34 A C 2.380 179.976 177.584 0.020 0.000 1.186 34 A CA 0.883 52.933 52.037 0.022 0.000 0.620 34 A CB -0.786 18.228 19.000 0.023 0.000 0.822 34 A HN 0.204 nan 8.150 nan 0.000 0.443 35 L N -1.115 120.122 121.223 0.024 0.000 2.042 35 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 35 L C 2.549 179.429 176.870 0.015 0.000 1.076 35 L CA 1.192 56.044 54.840 0.020 0.000 0.749 35 L CB -0.528 41.545 42.059 0.024 0.000 0.893 35 L HN 0.451 nan 8.230 nan 0.000 0.432 36 L N 0.206 121.439 121.223 0.017 0.000 2.093 36 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 36 L C 2.004 178.880 176.870 0.010 0.000 1.085 36 L CA 1.888 56.736 54.840 0.012 0.000 0.755 36 L CB -0.610 41.458 42.059 0.014 0.000 0.904 36 L HN 0.221 nan 8.230 nan 0.000 0.435 37 D N -0.966 119.441 120.400 0.011 0.000 2.123 37 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 37 D C 2.158 178.463 176.300 0.008 0.000 0.992 37 D CA 1.526 55.532 54.000 0.010 0.000 0.833 37 D CB -0.386 40.420 40.800 0.010 0.000 0.954 37 D HN 0.403 nan 8.370 nan 0.000 0.455 38 G N -0.152 108.653 108.800 0.008 0.000 2.408 38 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.217 38 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.217 38 G C 1.706 176.609 174.900 0.005 0.000 1.150 38 G CA 1.018 46.122 45.100 0.007 0.000 0.776 38 G HN 0.428 nan 8.290 nan 0.000 0.542 39 A N 0.981 123.804 122.820 0.005 0.000 1.877 39 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 39 A C 2.435 180.021 177.584 0.003 0.000 1.186 39 A CA 1.687 53.726 52.037 0.003 0.000 0.620 39 A CB -0.421 18.579 19.000 0.001 0.000 0.822 39 A HN 0.345 nan 8.150 nan 0.000 0.443 40 R N -0.483 120.019 120.500 0.004 0.000 2.096 40 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 40 R C 2.227 178.530 176.300 0.005 0.000 1.127 40 R CA 1.653 57.755 56.100 0.005 0.000 0.968 40 R CB -0.231 30.072 30.300 0.005 0.000 0.861 40 R HN 0.505 nan 8.270 nan 0.000 0.440 41 K N 0.030 120.433 120.400 0.005 0.000 2.057 41 K HA -0.067 4.252 4.320 -0.001 0.000 0.206 41 K C 2.042 178.645 176.600 0.004 0.000 1.050 41 K CA 1.069 57.359 56.287 0.005 0.000 0.935 41 K CB -0.021 32.482 32.500 0.005 0.000 0.715 41 K HN -0.037 nan 8.250 nan 0.000 0.439 42 V N 1.461 121.377 119.914 0.004 0.000 2.255 42 V HA -0.307 3.812 4.120 -0.001 0.000 0.247 42 V C 2.335 178.431 176.094 0.004 0.000 1.051 42 V CA 2.168 64.470 62.300 0.003 0.000 1.018 42 V CB -0.753 31.072 31.823 0.003 0.000 0.641 42 V HN 0.390 nan 8.190 nan 0.000 0.445 43 A N -0.085 122.738 122.820 0.005 0.000 1.908 43 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 43 A C 2.401 179.990 177.584 0.007 0.000 1.181 43 A CA 2.446 54.487 52.037 0.007 0.000 0.627 43 A CB -0.858 18.146 19.000 0.008 0.000 0.818 43 A HN 0.616 nan 8.150 nan 0.000 0.445 44 A N -0.738 122.086 122.820 0.006 0.000 1.930 44 A HA 0.182 4.501 4.320 -0.001 0.000 0.217 44 A C 2.390 179.977 177.584 0.005 0.000 1.175 44 A CA 1.771 53.812 52.037 0.006 0.000 0.627 44 A CB -1.286 17.718 19.000 0.006 0.000 0.815 44 A HN 0.753 nan 8.150 nan 0.000 0.443 45 G N -1.070 107.733 108.800 0.004 0.000 2.432 45 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.219 45 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.219 45 G C 1.273 176.174 174.900 0.003 0.000 1.135 45 G CA 1.317 46.419 45.100 0.003 0.000 0.767 45 G HN 0.528 nan 8.290 nan 0.000 0.550 46 C N 0.635 119.937 119.300 0.003 0.000 2.573 46 C HA 0.504 4.964 4.460 -0.001 0.000 0.273 46 C C 2.066 177.058 174.990 0.003 0.000 1.346 46 C CA -0.040 58.979 59.018 0.003 0.000 1.702 46 C CB -1.077 26.665 27.740 0.003 0.000 1.751 46 C HN 0.811 nan 8.230 nan 0.000 0.583 47 G N 0.493 109.295 108.800 0.004 0.000 2.141 47 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.231 47 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.231 47 G C -0.151 174.753 174.900 0.007 0.000 0.984 47 G CA -0.355 44.748 45.100 0.004 0.000 0.660 47 G HN 0.518 nan 8.290 nan 0.000 0.525 48 L N 1.113 122.342 121.223 0.009 0.000 2.356 48 L HA 0.408 4.748 4.340 -0.001 0.000 0.264 48 L C 0.309 177.187 176.870 0.013 0.000 1.029 48 L CA -0.913 53.935 54.840 0.013 0.000 0.897 48 L CB 1.120 43.190 42.059 0.017 0.000 1.256 48 L HN -0.063 nan 8.230 nan 0.000 0.444 49 D N 0.515 120.922 120.400 0.012 0.000 2.323 49 D HA -0.022 4.617 4.640 -0.001 0.000 0.209 49 D C 0.102 176.410 176.300 0.014 0.000 0.973 49 D CA 1.074 55.080 54.000 0.011 0.000 0.874 49 D CB 0.651 41.457 40.800 0.009 0.000 0.930 49 D HN 0.492 nan 8.370 nan 0.000 0.521 50 D N 1.607 122.018 120.400 0.019 0.000 2.772 50 D HA 0.145 4.784 4.640 -0.001 0.000 0.326 50 D C -2.226 174.095 176.300 0.035 0.000 1.207 50 D CA -0.869 53.145 54.000 0.023 0.000 0.777 50 D CB 1.828 42.642 40.800 0.022 0.000 1.169 50 D HN 0.109 nan 8.370 nan 0.000 0.506 51 P HA 0.057 nan 4.420 nan 0.000 0.269 51 P C 0.111 177.431 177.300 0.034 0.000 1.215 51 P CA -0.048 63.075 63.100 0.038 0.000 0.780 51 P CB 0.802 32.511 31.700 0.015 0.000 0.898 52 T N 1.368 115.947 114.554 0.043 0.000 2.799 52 T HA 0.245 4.594 4.350 -0.001 0.000 0.296 52 T C 0.188 174.857 174.700 -0.052 0.000 0.947 52 T CA -0.063 62.044 62.100 0.012 0.000 1.141 52 T CB -0.006 68.870 68.868 0.014 0.000 0.891 52 T HN 0.122 nan 8.240 nan 0.000 0.533 53 V N 4.894 124.793 119.914 -0.024 0.000 2.487 53 V HA 0.557 4.676 4.120 -0.001 0.000 0.298 53 V C -0.244 175.839 176.094 -0.019 0.000 1.028 53 V CA -0.714 61.570 62.300 -0.027 0.000 0.860 53 V CB 1.997 33.814 31.823 -0.010 0.000 0.991 53 V HN 0.661 nan 8.190 nan 0.000 0.427 54 V N 5.263 125.162 119.914 -0.024 0.000 2.709 54 V HA 0.637 4.756 4.120 -0.001 0.000 0.308 54 V C -0.465 175.627 176.094 -0.003 0.000 1.062 54 V CA -0.925 61.367 62.300 -0.012 0.000 0.901 54 V CB 2.350 34.160 31.823 -0.020 0.000 1.003 54 V HN 0.755 nan 8.190 nan 0.000 0.425 55 R N 2.740 123.245 120.500 0.008 0.000 2.407 55 R HA 0.772 5.112 4.340 -0.001 0.000 0.303 55 R C -0.453 175.862 176.300 0.025 0.000 0.981 55 R CA -0.419 55.692 56.100 0.018 0.000 0.905 55 R CB 1.899 32.211 30.300 0.020 0.000 1.099 55 R HN 0.695 nan 8.270 nan 0.000 0.459 56 V N -0.153 119.783 119.914 0.036 0.000 3.113 56 V HA 0.397 4.516 4.120 -0.001 0.000 0.316 56 V C 0.876 177.018 176.094 0.080 0.000 1.125 56 V CA -0.941 61.387 62.300 0.048 0.000 1.026 56 V CB 1.631 33.476 31.823 0.038 0.000 1.080 56 V HN 0.554 nan 8.190 nan 0.000 0.444 57 L N 2.010 123.293 121.223 0.099 0.000 1.982 57 L HA 0.552 4.891 4.340 -0.001 0.000 0.206 57 L C 1.154 178.193 176.870 0.283 0.000 1.078 57 L CA 2.424 57.362 54.840 0.164 0.000 0.749 57 L CB -0.798 41.354 42.059 0.156 0.000 0.894 57 L HN 1.080 nan 8.230 nan 0.000 0.436 58 G N -3.249 105.677 108.800 0.209 0.000 2.568 58 G HA2 0.485 4.444 3.960 -0.001 0.000 0.313 58 G HA3 0.485 4.444 3.960 -0.001 0.000 0.313 58 G C 0.482 175.382 174.900 0.001 0.000 1.227 58 G CA -0.087 45.071 45.100 0.096 0.000 0.979 58 G HN 0.485 nan 8.290 nan 0.000 0.486 59 A N 0.086 122.862 122.820 -0.073 0.000 1.986 59 A HA -0.064 4.255 4.320 -0.001 0.000 0.220 59 A C 2.187 179.729 177.584 -0.069 0.000 1.171 59 A CA 1.273 53.270 52.037 -0.066 0.000 0.640 59 A CB -0.448 18.489 19.000 -0.104 0.000 0.811 59 A HN 0.589 nan 8.150 nan 0.000 0.451 60 I N -0.785 119.734 120.570 -0.085 0.000 2.493 60 I HA -0.190 3.980 4.170 -0.001 0.000 0.254 60 I C 1.984 178.083 176.117 -0.030 0.000 1.160 60 I CA 1.226 62.487 61.300 -0.064 0.000 1.445 60 I CB -0.256 37.706 38.000 -0.064 0.000 1.086 60 I HN 0.286 nan 8.210 nan 0.000 0.433 61 E N 0.675 120.868 120.200 -0.012 0.000 2.427 61 E HA -0.055 4.294 4.350 -0.001 0.000 0.196 61 E C 1.999 178.599 176.600 -0.000 0.000 1.028 61 E CA 0.525 56.928 56.400 0.005 0.000 0.864 61 E CB -0.066 29.649 29.700 0.026 0.000 0.813 61 E HN 0.468 nan 8.360 nan 0.000 0.514 62 I N 0.937 121.501 120.570 -0.009 0.000 2.142 62 I HA -0.189 3.980 4.170 -0.001 0.000 0.240 62 I C -0.778 175.330 176.117 -0.014 0.000 1.078 62 I CA 1.041 62.335 61.300 -0.011 0.000 1.343 62 I CB -1.190 36.800 38.000 -0.016 0.000 1.046 62 I HN 0.100 nan 8.210 nan 0.000 0.405 63 P HA -0.161 nan 4.420 nan 0.000 0.216 63 P C 1.983 179.277 177.300 -0.010 0.000 1.150 63 P CA 1.142 64.233 63.100 -0.016 0.000 0.837 63 P CB 0.030 31.718 31.700 -0.021 0.000 0.786 64 V N -0.576 119.334 119.914 -0.006 0.000 2.515 64 V HA -0.158 3.961 4.120 -0.001 0.000 0.250 64 V C 2.114 178.208 176.094 0.001 0.000 1.058 64 V CA 1.664 63.963 62.300 -0.001 0.000 1.064 64 V CB -0.721 31.102 31.823 0.001 0.000 0.675 64 V HN -0.091 nan 8.190 nan 0.000 0.461 65 V N 0.288 120.201 119.914 -0.001 0.000 2.379 65 V HA -0.103 4.016 4.120 -0.001 0.000 0.245 65 V C 2.765 178.853 176.094 -0.009 0.000 1.044 65 V CA 1.699 63.997 62.300 -0.002 0.000 1.036 65 V CB -0.983 30.838 31.823 -0.003 0.000 0.664 65 V HN 0.605 nan 8.190 nan 0.000 0.453 66 A N -0.548 122.264 122.820 -0.013 0.000 1.940 66 A HA -0.331 3.988 4.320 -0.001 0.000 0.219 66 A C 2.250 179.831 177.584 -0.004 0.000 1.176 66 A CA 2.250 54.276 52.037 -0.017 0.000 0.631 66 A CB -0.553 18.437 19.000 -0.018 0.000 0.814 66 A HN 0.611 nan 8.150 nan 0.000 0.446 67 Q N -0.730 119.071 119.800 0.001 0.000 2.050 67 Q HA -0.270 4.070 4.340 -0.001 0.000 0.202 67 Q C 2.050 178.062 176.000 0.019 0.000 0.980 67 Q CA 2.021 57.829 55.803 0.009 0.000 0.840 67 Q CB -0.169 28.573 28.738 0.006 0.000 0.898 67 Q HN 0.649 nan 8.270 nan 0.000 0.424 68 E N 0.421 120.632 120.200 0.018 0.000 2.051 68 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 68 E C 1.929 178.562 176.600 0.054 0.000 0.991 68 E CA 1.364 57.782 56.400 0.030 0.000 0.799 68 E CB -0.323 29.391 29.700 0.024 0.000 0.748 68 E HN 0.471 nan 8.360 nan 0.000 0.449 69 L N -0.232 121.016 121.223 0.042 0.000 2.141 69 L HA -0.057 4.282 4.340 -0.001 0.000 0.209 69 L C 2.440 179.408 176.870 0.164 0.000 1.094 69 L CA 0.940 55.824 54.840 0.073 0.000 0.763 69 L CB -0.500 41.502 42.059 -0.095 0.000 0.908 69 L HN 0.192 nan 8.230 nan 0.000 0.437 70 A N 0.268 123.137 122.820 0.082 0.000 2.070 70 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 70 A C 2.299 179.931 177.584 0.081 0.000 1.159 70 A CA 1.176 53.261 52.037 0.081 0.000 0.656 70 A CB -0.456 18.567 19.000 0.040 0.000 0.800 70 A HN 0.377 nan 8.150 nan 0.000 0.453 71 R N -0.772 119.772 120.500 0.073 0.000 2.237 71 R HA -0.015 4.324 4.340 -0.001 0.000 0.219 71 R C 1.350 177.668 176.300 0.029 0.000 1.080 71 R CA 1.262 57.389 56.100 0.044 0.000 0.995 71 R CB -0.246 30.075 30.300 0.035 0.000 0.875 71 R HN 0.675 nan 8.270 nan 0.000 0.462 72 N N -0.529 118.201 118.700 0.051 0.000 2.118 72 N HA 0.017 4.756 4.740 -0.001 0.000 0.226 72 N C -0.893 174.417 175.510 -0.333 0.000 1.305 72 N CA -0.057 52.939 53.050 -0.090 0.000 0.890 72 N CB 0.673 39.115 38.487 -0.074 0.000 1.118 72 N HN 0.120 nan 8.380 nan 0.000 0.511 73 H N -0.792 118.279 119.070 0.001 0.000 2.865 73 H HA 0.296 4.851 4.556 -0.001 0.000 0.372 73 H C -0.295 175.033 175.328 -0.000 0.000 1.173 73 H CA -0.597 55.452 56.048 0.000 0.000 1.147 73 H CB 1.599 31.361 29.762 0.001 0.000 1.805 73 H HN -0.066 nan 8.280 nan 0.000 0.553 74 D N 0.283 120.748 120.400 0.109 0.000 2.333 74 D HA 0.274 4.913 4.640 -0.001 0.000 0.208 74 D C 0.061 176.395 176.300 0.058 0.000 0.984 74 D CA 0.614 54.648 54.000 0.058 0.000 0.873 74 D CB 0.689 41.508 40.800 0.032 0.000 0.935 74 D HN 0.495 nan 8.370 nan 0.000 0.521 75 A N 0.095 122.963 122.820 0.079 0.000 2.589 75 A HA 0.556 4.875 4.320 -0.001 0.000 0.296 75 A C -1.356 176.243 177.584 0.026 0.000 1.062 75 A CA -0.578 51.484 52.037 0.042 0.000 0.686 75 A CB 1.650 20.666 19.000 0.027 0.000 1.282 75 A HN -0.108 nan 8.150 nan 0.000 0.404 76 V N 1.246 121.159 119.914 -0.002 0.000 2.656 76 V HA 0.591 4.710 4.120 -0.001 0.000 0.307 76 V C -0.521 175.556 176.094 -0.029 0.000 1.051 76 V CA -0.663 61.614 62.300 -0.038 0.000 0.893 76 V CB 1.812 33.610 31.823 -0.041 0.000 0.999 76 V HN 0.756 nan 8.190 nan 0.000 0.426 77 V N 3.469 123.361 119.914 -0.037 0.000 2.370 77 V HA 0.735 4.854 4.120 -0.001 0.000 0.283 77 V C 0.438 176.517 176.094 -0.025 0.000 1.023 77 V CA -0.478 61.808 62.300 -0.024 0.000 0.857 77 V CB 1.628 33.440 31.823 -0.019 0.000 0.985 77 V HN 1.009 nan 8.190 nan 0.000 0.443 78 A N 6.967 129.775 122.820 -0.019 0.000 2.260 78 A HA 0.843 5.162 4.320 -0.001 0.000 0.308 78 A C -0.675 176.904 177.584 -0.009 0.000 1.254 78 A CA -0.358 51.668 52.037 -0.017 0.000 0.874 78 A CB 0.272 19.260 19.000 -0.020 0.000 1.153 78 A HN 0.803 nan 8.150 nan 0.000 0.527 79 L N 2.430 123.652 121.223 -0.001 0.000 2.362 79 L HA 0.896 5.235 4.340 -0.001 0.000 0.271 79 L C 0.572 177.456 176.870 0.024 0.000 1.002 79 L CA -0.430 54.416 54.840 0.010 0.000 0.818 79 L CB 2.384 44.452 42.059 0.014 0.000 1.298 79 L HN 0.946 nan 8.230 nan 0.000 0.420 80 G N 1.107 109.926 108.800 0.033 0.000 2.320 80 G HA2 0.511 4.470 3.960 -0.001 0.000 0.296 80 G HA3 0.511 4.470 3.960 -0.001 0.000 0.296 80 G C -2.133 172.807 174.900 0.066 0.000 1.306 80 G CA -0.469 44.667 45.100 0.060 0.000 0.836 80 G HN 0.306 nan 8.290 nan 0.000 0.517 81 V N 0.101 120.081 119.914 0.111 0.000 2.610 81 V HA 0.550 4.669 4.120 -0.001 0.000 0.298 81 V C -0.567 175.613 176.094 0.143 0.000 1.067 81 V CA -0.627 61.737 62.300 0.106 0.000 0.894 81 V CB 1.482 33.377 31.823 0.121 0.000 1.015 81 V HN 0.794 nan 8.190 nan 0.000 0.432 82 V N 6.354 126.312 119.914 0.074 0.000 2.378 82 V HA 0.574 4.694 4.120 -0.001 0.000 0.288 82 V C -0.263 175.977 176.094 0.242 0.000 1.016 82 V CA -0.365 61.998 62.300 0.104 0.000 0.840 82 V CB 1.737 33.514 31.823 -0.077 0.000 0.994 82 V HN 0.712 nan 8.190 nan 0.000 0.431 83 I N 4.152 124.859 120.570 0.229 0.000 2.433 83 I HA 0.511 4.681 4.170 -0.001 0.000 0.292 83 I C 0.425 176.628 176.117 0.144 0.000 1.001 83 I CA -0.730 60.647 61.300 0.128 0.000 1.119 83 I CB 1.775 39.713 38.000 -0.104 0.000 1.289 83 I HN 0.559 nan 8.210 nan 0.000 0.438 84 R N 3.860 124.181 120.500 -0.298 0.000 2.484 84 R HA 0.272 4.611 4.340 -0.001 0.000 0.293 84 R C 0.287 176.517 176.300 -0.117 0.000 1.023 84 R CA 0.324 56.119 56.100 -0.509 0.000 1.037 84 R CB 0.525 30.270 30.300 -0.925 0.000 0.951 84 R HN 0.904 nan 8.270 nan 0.000 0.418 85 G N 2.022 110.833 108.800 0.018 0.000 2.940 85 G HA2 0.041 4.000 3.960 -0.001 0.000 0.164 85 G HA3 0.041 4.000 3.960 -0.001 0.000 0.164 85 G C -0.063 174.856 174.900 0.033 0.000 1.326 85 G CA -0.342 44.797 45.100 0.065 0.000 1.020 85 G HN 0.698 nan 8.290 nan 0.000 0.586 86 Q N -0.696 119.139 119.800 0.057 0.000 2.331 86 Q HA 0.100 4.439 4.340 -0.001 0.000 0.203 86 Q C 1.283 177.316 176.000 0.054 0.000 0.944 86 Q CA 0.988 56.816 55.803 0.042 0.000 0.892 86 Q CB 0.151 28.915 28.738 0.044 0.000 0.983 86 Q HN 0.559 nan 8.270 nan 0.000 0.482 87 T N -2.626 111.981 114.554 0.088 0.000 2.937 87 T HA 0.317 4.666 4.350 -0.001 0.000 0.283 87 T C -2.190 172.598 174.700 0.147 0.000 1.012 87 T CA -1.990 60.179 62.100 0.115 0.000 0.997 87 T CB 1.151 70.099 68.868 0.133 0.000 1.136 87 T HN -0.251 nan 8.240 nan 0.000 0.551 88 P HA 0.055 nan 4.420 nan 0.000 0.239 88 P C 0.976 178.419 177.300 0.238 0.000 1.184 88 P CA 0.587 63.795 63.100 0.180 0.000 0.760 88 P CB -0.227 31.622 31.700 0.249 0.000 0.884 89 H N -0.973 118.215 119.070 0.198 0.000 2.390 89 H HA -0.186 4.368 4.556 -0.002 0.000 0.298 89 H C 1.672 177.074 175.328 0.122 0.000 1.106 89 H CA 1.429 57.598 56.048 0.202 0.000 1.297 89 H CB -0.843 28.992 29.762 0.121 0.000 1.375 89 H HN 0.082 nan 8.280 nan 0.000 0.509 90 F N 1.264 121.199 119.950 -0.024 0.000 2.087 90 F HA -0.294 4.231 4.527 -0.003 0.000 0.299 90 F C 1.908 177.574 175.800 -0.224 0.000 1.100 90 F CA 2.147 60.077 58.000 -0.118 0.000 1.226 90 F CB -0.282 38.679 39.000 -0.065 0.000 0.983 90 F HN 0.201 nan 8.300 nan 0.000 0.479 91 D N -0.643 119.643 120.400 -0.190 0.000 2.117 91 D HA -0.213 4.427 4.640 -0.001 0.000 0.197 91 D C 2.055 177.965 176.300 -0.650 0.000 0.987 91 D CA 1.765 55.479 54.000 -0.476 0.000 0.829 91 D CB -0.669 39.778 40.800 -0.589 0.000 0.961 91 D HN 0.413 nan 8.370 nan 0.000 0.460 92 Y N 0.445 120.605 120.300 -0.233 0.000 2.395 92 Y HA -0.022 4.528 4.550 0.000 0.000 0.293 92 Y C 2.478 178.175 175.900 -0.339 0.000 1.123 92 Y CA 0.011 57.959 58.100 -0.254 0.000 1.227 92 Y CB -0.639 37.694 38.460 -0.211 0.000 1.012 92 Y HN -0.181 nan 8.280 nan 0.000 0.552 93 V N -1.283 118.403 119.914 -0.380 0.000 2.261 93 V HA -0.326 3.793 4.120 -0.001 0.000 0.246 93 V C 2.313 178.208 176.094 -0.332 0.000 1.047 93 V CA 1.851 63.927 62.300 -0.373 0.000 1.015 93 V CB -0.973 30.591 31.823 -0.431 0.000 0.642 93 V HN 0.506 nan 8.190 nan 0.000 0.446 94 C N -0.003 119.020 119.300 -0.463 0.000 2.425 94 C HA -0.149 4.310 4.460 -0.001 0.000 0.277 94 C C 2.528 177.365 174.990 -0.256 0.000 1.280 94 C CA 0.770 59.540 59.018 -0.413 0.000 1.744 94 C CB -1.110 26.268 27.740 -0.604 0.000 1.989 94 C HN 0.598 nan 8.230 nan 0.000 0.491 95 D N 1.027 121.291 120.400 -0.226 0.000 2.097 95 D HA -0.091 4.549 4.640 -0.001 0.000 0.195 95 D C 2.323 178.570 176.300 -0.087 0.000 0.989 95 D CA 1.793 55.719 54.000 -0.124 0.000 0.827 95 D CB -0.556 40.209 40.800 -0.059 0.000 0.966 95 D HN 0.490 nan 8.370 nan 0.000 0.456 96 A N 0.568 123.333 122.820 -0.090 0.000 1.877 96 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 96 A C 2.563 180.102 177.584 -0.075 0.000 1.186 96 A CA 1.401 53.396 52.037 -0.070 0.000 0.620 96 A CB -0.824 18.132 19.000 -0.074 0.000 0.822 96 A HN 0.148 nan 8.150 nan 0.000 0.443 97 V N -0.243 119.610 119.914 -0.103 0.000 2.295 97 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 97 V C 2.773 178.823 176.094 -0.073 0.000 1.049 97 V CA 2.546 64.793 62.300 -0.090 0.000 1.024 97 V CB -1.298 30.457 31.823 -0.112 0.000 0.648 97 V HN 0.624 nan 8.190 nan 0.000 0.447 98 T N -0.543 113.962 114.554 -0.082 0.000 2.674 98 T HA -0.275 4.074 4.350 -0.001 0.000 0.265 98 T C 1.940 176.613 174.700 -0.045 0.000 1.039 98 T CA 1.846 63.908 62.100 -0.063 0.000 1.150 98 T CB -0.294 68.531 68.868 -0.070 0.000 0.864 98 T HN 0.542 nan 8.240 nan 0.000 0.427 99 Q N 0.152 119.927 119.800 -0.043 0.000 2.124 99 Q HA -0.021 4.318 4.340 -0.001 0.000 0.202 99 Q C 2.708 178.693 176.000 -0.026 0.000 0.977 99 Q CA 1.333 57.118 55.803 -0.030 0.000 0.850 99 Q CB -0.416 28.307 28.738 -0.025 0.000 0.901 99 Q HN 0.602 nan 8.270 nan 0.000 0.429 100 G N 0.803 109.584 108.800 -0.031 0.000 2.414 100 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.215 100 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.215 100 G C 1.383 176.270 174.900 -0.022 0.000 1.188 100 G CA 0.421 45.505 45.100 -0.026 0.000 0.783 100 G HN 0.165 nan 8.290 nan 0.000 0.537 101 L N 0.516 121.723 121.223 -0.027 0.000 2.093 101 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 101 L C 3.145 180.005 176.870 -0.017 0.000 1.085 101 L CA 1.418 56.245 54.840 -0.022 0.000 0.755 101 L CB -0.825 41.218 42.059 -0.027 0.000 0.904 101 L HN 0.177 nan 8.230 nan 0.000 0.435 102 T N -0.662 113.880 114.554 -0.019 0.000 2.737 102 T HA -0.219 4.130 4.350 -0.001 0.000 0.265 102 T C 2.004 176.697 174.700 -0.011 0.000 1.038 102 T CA 1.458 63.549 62.100 -0.015 0.000 1.144 102 T CB -0.192 68.665 68.868 -0.017 0.000 0.866 102 T HN 0.285 nan 8.240 nan 0.000 0.434 103 R N 0.727 121.220 120.500 -0.011 0.000 2.073 103 R HA -0.083 4.256 4.340 -0.001 0.000 0.234 103 R C 2.306 178.603 176.300 -0.005 0.000 1.134 103 R CA 1.323 57.419 56.100 -0.008 0.000 0.952 103 R CB -0.638 29.657 30.300 -0.009 0.000 0.850 103 R HN 0.211 nan 8.270 nan 0.000 0.433 104 V N 1.338 121.249 119.914 -0.006 0.000 2.332 104 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 104 V C 2.521 178.615 176.094 0.000 0.000 1.055 104 V CA 2.113 64.412 62.300 -0.002 0.000 1.038 104 V CB -0.504 31.317 31.823 -0.004 0.000 0.651 104 V HN 0.660 nan 8.190 nan 0.000 0.450 105 S N 0.040 115.739 115.700 -0.002 0.000 2.368 105 S HA -0.157 4.312 4.470 -0.001 0.000 0.225 105 S C 1.940 176.541 174.600 0.002 0.000 1.030 105 S CA 1.677 59.877 58.200 0.000 0.000 0.999 105 S CB -0.566 62.633 63.200 -0.002 0.000 0.844 105 S HN 0.522 nan 8.310 nan 0.000 0.459 106 L N 0.992 122.215 121.223 0.000 0.000 2.162 106 L HA 0.041 4.380 4.340 -0.001 0.000 0.205 106 L C 2.342 179.214 176.870 0.002 0.000 1.086 106 L CA 1.033 55.873 54.840 0.001 0.000 0.778 106 L CB -0.573 41.486 42.059 -0.001 0.000 0.928 106 L HN 0.192 nan 8.230 nan 0.000 0.446 107 D N -0.015 120.386 120.400 0.002 0.000 2.123 107 D HA -0.168 4.472 4.640 -0.001 0.000 0.196 107 D C 2.270 178.574 176.300 0.006 0.000 0.992 107 D CA 1.863 55.865 54.000 0.003 0.000 0.833 107 D CB -0.014 40.788 40.800 0.003 0.000 0.954 107 D HN 0.300 nan 8.370 nan 0.000 0.455 108 S N -1.243 114.462 115.700 0.008 0.000 2.535 108 S HA 0.097 4.566 4.470 -0.001 0.000 0.214 108 S C 0.688 175.296 174.600 0.012 0.000 0.980 108 S CA 0.168 58.375 58.200 0.011 0.000 0.907 108 S CB 0.243 63.452 63.200 0.016 0.000 0.790 108 S HN -0.018 nan 8.310 nan 0.000 0.510 109 S N 0.957 116.663 115.700 0.009 0.000 3.614 109 S HA -0.120 4.349 4.470 -0.001 0.000 0.360 109 S C -0.147 174.460 174.600 0.012 0.000 1.023 109 S CA 0.978 59.184 58.200 0.010 0.000 1.114 109 S CB -2.188 61.017 63.200 0.010 0.000 0.907 109 S HN 0.779 nan 8.310 nan 0.000 0.470 110 T N 2.165 116.727 114.554 0.013 0.000 2.881 110 T HA 0.506 4.855 4.350 -0.001 0.000 0.290 110 T C -2.879 171.828 174.700 0.012 0.000 1.000 110 T CA -1.430 60.681 62.100 0.017 0.000 0.978 110 T CB 2.005 70.888 68.868 0.025 0.000 0.997 110 T HN -0.181 nan 8.240 nan 0.000 0.443 111 P HA 0.233 nan 4.420 nan 0.000 0.267 111 P C -0.763 176.539 177.300 0.004 0.000 1.205 111 P CA -0.323 62.780 63.100 0.006 0.000 0.765 111 P CB 0.250 31.953 31.700 0.006 0.000 0.828 112 I N 2.485 123.054 120.570 -0.002 0.000 2.437 112 I HA 0.352 4.521 4.170 -0.001 0.000 0.279 112 I C 0.482 176.593 176.117 -0.010 0.000 1.028 112 I CA -1.276 60.020 61.300 -0.007 0.000 1.142 112 I CB 0.640 38.635 38.000 -0.009 0.000 1.266 112 I HN 0.271 nan 8.210 nan 0.000 0.461 113 A N 5.218 128.032 122.820 -0.010 0.000 2.401 113 A HA 0.256 4.575 4.320 -0.001 0.000 0.259 113 A C 0.337 177.913 177.584 -0.013 0.000 1.103 113 A CA -0.293 51.738 52.037 -0.010 0.000 0.789 113 A CB 0.028 19.023 19.000 -0.007 0.000 1.035 113 A HN 0.807 nan 8.150 nan 0.000 0.491 114 N N 2.017 120.709 118.700 -0.014 0.000 2.589 114 N HA 0.405 5.145 4.740 -0.001 0.000 0.232 114 N C 0.562 176.064 175.510 -0.013 0.000 1.015 114 N CA -0.036 53.003 53.050 -0.017 0.000 0.931 114 N CB 0.439 38.912 38.487 -0.022 0.000 1.150 114 N HN 0.668 nan 8.380 nan 0.000 0.512 115 G N 2.412 111.206 108.800 -0.010 0.000 3.820 115 G HA2 0.161 4.120 3.960 -0.001 0.000 0.293 115 G HA3 0.161 4.120 3.960 -0.001 0.000 0.293 115 G C -0.135 174.764 174.900 -0.003 0.000 1.152 115 G CA -0.131 44.966 45.100 -0.005 0.000 0.921 115 G HN 0.381 nan 8.290 nan 0.000 0.544 116 V N 2.248 122.155 119.914 -0.011 0.000 2.368 116 V HA 0.252 4.371 4.120 -0.001 0.000 0.266 116 V C 0.537 176.625 176.094 -0.011 0.000 1.045 116 V CA -0.611 61.682 62.300 -0.012 0.000 0.899 116 V CB 0.951 32.754 31.823 -0.033 0.000 1.006 116 V HN 0.242 nan 8.190 nan 0.000 0.470 117 L N 5.254 126.480 121.223 0.005 0.000 2.453 117 L HA 0.328 4.668 4.340 -0.001 0.000 0.272 117 L C 0.675 177.560 176.870 0.025 0.000 1.182 117 L CA 0.244 55.092 54.840 0.014 0.000 0.858 117 L CB 0.760 42.829 42.059 0.017 0.000 1.120 117 L HN 0.792 nan 8.230 nan 0.000 0.474 118 T N -1.183 113.402 114.554 0.051 0.000 3.009 118 T HA 0.486 4.835 4.350 -0.001 0.000 0.346 118 T C -0.207 174.633 174.700 0.233 0.000 1.092 118 T CA -0.766 61.419 62.100 0.142 0.000 1.080 118 T CB 1.008 69.894 68.868 0.031 0.000 1.037 118 T HN 0.673 nan 8.240 nan 0.000 0.487 119 T N 0.256 114.937 114.554 0.212 0.000 2.930 119 T HA 0.504 4.853 4.350 -0.001 0.000 0.290 119 T C 0.695 175.329 174.700 -0.111 0.000 1.052 119 T CA -0.975 61.155 62.100 0.049 0.000 1.017 119 T CB 1.619 70.487 68.868 -0.001 0.000 1.137 119 T HN 0.199 nan 8.240 nan 0.000 0.511 120 N N 0.792 119.393 118.700 -0.165 0.000 2.300 120 N HA 0.071 4.810 4.740 -0.001 0.000 0.179 120 N C 0.949 176.358 175.510 -0.168 0.000 1.016 120 N CA 1.188 54.089 53.050 -0.249 0.000 0.876 120 N CB -0.051 38.328 38.487 -0.181 0.000 0.979 120 N HN 0.950 nan 8.380 nan 0.000 0.432 121 T N -3.256 111.236 114.554 -0.103 0.000 2.901 121 T HA 0.326 4.676 4.350 -0.001 0.000 0.293 121 T C 0.792 175.455 174.700 -0.062 0.000 1.084 121 T CA -0.803 61.254 62.100 -0.070 0.000 1.008 121 T CB 2.756 71.594 68.868 -0.050 0.000 1.170 121 T HN -0.106 nan 8.240 nan 0.000 0.509 122 E N 0.269 120.442 120.200 -0.046 0.000 2.072 122 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 122 E C 1.575 178.158 176.600 -0.028 0.000 0.985 122 E CA 1.483 57.856 56.400 -0.044 0.000 0.801 122 E CB -0.040 29.656 29.700 -0.007 0.000 0.750 122 E HN 0.793 nan 8.360 nan 0.000 0.452 123 E N 0.612 120.800 120.200 -0.019 0.000 2.097 123 E HA -0.245 4.104 4.350 -0.001 0.000 0.196 123 E C 2.133 178.724 176.600 -0.016 0.000 1.000 123 E CA 1.474 57.866 56.400 -0.013 0.000 0.804 123 E CB -0.125 29.568 29.700 -0.012 0.000 0.740 123 E HN 0.318 nan 8.360 nan 0.000 0.454 124 Q N 0.022 119.809 119.800 -0.023 0.000 2.050 124 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 124 Q C 2.324 178.314 176.000 -0.017 0.000 0.980 124 Q CA 1.389 57.180 55.803 -0.020 0.000 0.840 124 Q CB -0.245 28.478 28.738 -0.025 0.000 0.898 124 Q HN 0.351 nan 8.270 nan 0.000 0.424 125 A N 0.832 123.636 122.820 -0.027 0.000 1.902 125 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 125 A C 2.071 179.649 177.584 -0.010 0.000 1.181 125 A CA 1.150 53.173 52.037 -0.024 0.000 0.623 125 A CB -0.700 18.264 19.000 -0.059 0.000 0.818 125 A HN 0.291 nan 8.150 nan 0.000 0.443 126 L N -0.735 120.483 121.223 -0.008 0.000 2.083 126 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 126 L C 2.197 179.068 176.870 0.002 0.000 1.083 126 L CA 1.602 56.444 54.840 0.002 0.000 0.752 126 L CB -0.489 41.572 42.059 0.004 0.000 0.899 126 L HN 0.330 nan 8.230 nan 0.000 0.433 127 D N 0.008 120.407 120.400 -0.001 0.000 2.350 127 D HA -0.112 4.527 4.640 -0.001 0.000 0.216 127 D C 1.768 178.068 176.300 0.001 0.000 0.968 127 D CA 0.854 54.854 54.000 -0.001 0.000 0.894 127 D CB 0.224 41.022 40.800 -0.003 0.000 0.909 127 D HN 0.146 nan 8.370 nan 0.000 0.520 128 R N -0.962 119.539 120.500 0.001 0.000 2.509 128 R HA 0.416 4.756 4.340 -0.001 0.000 0.300 128 R C 0.806 177.110 176.300 0.006 0.000 0.985 128 R CA 0.203 56.305 56.100 0.003 0.000 1.092 128 R CB 0.998 31.300 30.300 0.003 0.000 1.237 128 R HN -0.030 nan 8.270 nan 0.000 0.546 129 A N 0.206 123.031 122.820 0.008 0.000 2.431 129 A HA 0.341 4.660 4.320 -0.001 0.000 0.239 129 A C 1.149 178.740 177.584 0.011 0.000 1.230 129 A CA 0.297 52.342 52.037 0.012 0.000 0.928 129 A CB 0.338 19.348 19.000 0.017 0.000 1.006 129 A HN 0.290 nan 8.150 nan 0.000 0.520 130 G N 0.058 108.863 108.800 0.008 0.000 2.246 130 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.273 130 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.273 130 G C 0.107 175.011 174.900 0.008 0.000 1.055 130 G CA 0.500 45.605 45.100 0.007 0.000 0.851 130 G HN 0.460 nan 8.290 nan 0.000 0.500 131 L N -0.970 120.258 121.223 0.008 0.000 2.475 131 L HA 0.285 4.624 4.340 -0.001 0.000 0.253 131 L C -0.042 176.832 176.870 0.006 0.000 1.198 131 L CA -1.778 53.067 54.840 0.008 0.000 0.814 131 L CB 0.273 42.338 42.059 0.010 0.000 1.134 131 L HN -0.060 nan 8.230 nan 0.000 0.478 132 P HA -0.188 nan 4.420 nan 0.000 0.216 132 P C 1.112 178.414 177.300 0.004 0.000 1.154 132 P CA 1.619 64.722 63.100 0.005 0.000 0.865 132 P CB -0.053 31.650 31.700 0.004 0.000 0.789 133 T N -5.350 109.207 114.554 0.004 0.000 3.144 133 T HA 0.196 4.545 4.350 -0.001 0.000 0.249 133 T C 0.653 175.354 174.700 0.002 0.000 1.089 133 T CA -0.317 61.785 62.100 0.003 0.000 0.989 133 T CB -0.605 68.265 68.868 0.003 0.000 0.992 133 T HN -0.127 nan 8.240 nan 0.000 0.540 134 S N 1.190 116.892 115.700 0.003 0.000 2.565 134 S HA 0.580 5.049 4.470 -0.001 0.000 0.276 134 S C 1.639 176.240 174.600 0.002 0.000 1.326 134 S CA -0.248 57.953 58.200 0.003 0.000 1.045 134 S CB 1.120 64.322 63.200 0.004 0.000 0.918 134 S HN 0.550 nan 8.310 nan 0.000 0.505 135 A N 2.009 124.829 122.820 0.001 0.000 2.015 135 A HA 0.021 4.340 4.320 -0.001 0.000 0.219 135 A C 0.803 178.387 177.584 0.001 0.000 1.163 135 A CA 1.056 53.093 52.037 0.000 0.000 0.646 135 A CB -0.320 18.679 19.000 -0.001 0.000 0.806 135 A HN 0.904 nan 8.150 nan 0.000 0.448 136 E N -2.127 118.074 120.200 0.002 0.000 2.437 136 E HA 0.428 4.777 4.350 -0.001 0.000 0.280 136 E C -2.151 174.451 176.600 0.003 0.000 1.044 136 E CA -0.890 55.512 56.400 0.002 0.000 0.826 136 E CB 0.712 30.413 29.700 0.001 0.000 1.358 136 E HN -0.078 nan 8.360 nan 0.000 0.459 137 D N 0.718 121.120 120.400 0.004 0.000 2.454 137 D HA 0.186 4.825 4.640 -0.001 0.000 0.247 137 D C -0.006 176.297 176.300 0.004 0.000 1.129 137 D CA -0.525 53.478 54.000 0.005 0.000 0.877 137 D CB 1.242 42.045 40.800 0.005 0.000 1.082 137 D HN 0.361 nan 8.370 nan 0.000 0.537 138 K N 1.765 122.168 120.400 0.005 0.000 2.366 138 K HA 0.060 4.379 4.320 -0.001 0.000 0.198 138 K C 1.714 178.317 176.600 0.004 0.000 1.044 138 K CA 0.369 56.658 56.287 0.004 0.000 0.973 138 K CB 0.159 32.662 32.500 0.004 0.000 0.767 138 K HN 0.478 nan 8.250 nan 0.000 0.475 139 G N 1.844 110.648 108.800 0.006 0.000 2.433 139 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.216 139 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.216 139 G C 1.736 176.638 174.900 0.003 0.000 1.186 139 G CA 1.178 46.281 45.100 0.006 0.000 0.779 139 G HN 0.340 nan 8.290 nan 0.000 0.543 140 A N 0.470 123.293 122.820 0.004 0.000 1.883 140 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 140 A C 2.357 179.942 177.584 0.002 0.000 1.186 140 A CA 2.142 54.180 52.037 0.003 0.000 0.624 140 A CB -0.565 18.437 19.000 0.003 0.000 0.822 140 A HN 0.471 nan 8.150 nan 0.000 0.444 141 Q N -0.751 119.050 119.800 0.001 0.000 2.050 141 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 141 Q C 2.424 178.424 176.000 -0.001 0.000 0.980 141 Q CA 1.500 57.303 55.803 0.000 0.000 0.840 141 Q CB -0.430 28.308 28.738 0.000 0.000 0.898 141 Q HN 0.691 nan 8.270 nan 0.000 0.424 142 A N 0.365 123.184 122.820 -0.001 0.000 1.978 142 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 142 A C 2.180 179.762 177.584 -0.003 0.000 1.170 142 A CA 1.903 53.939 52.037 -0.003 0.000 0.636 142 A CB -0.739 18.258 19.000 -0.004 0.000 0.810 142 A HN 0.337 nan 8.150 nan 0.000 0.448 143 T N -0.602 113.951 114.554 -0.002 0.000 2.812 143 T HA -0.059 4.290 4.350 -0.001 0.000 0.264 143 T C 1.874 176.574 174.700 0.000 0.000 1.042 143 T CA 1.278 63.377 62.100 -0.001 0.000 1.140 143 T CB -0.361 68.507 68.868 -0.000 0.000 0.870 143 T HN 0.154 nan 8.240 nan 0.000 0.445 144 V N 1.983 121.897 119.914 0.000 0.000 2.332 144 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 144 V C 2.902 178.996 176.094 -0.000 0.000 1.055 144 V CA 1.846 64.146 62.300 0.000 0.000 1.038 144 V CB -1.211 30.612 31.823 0.000 0.000 0.651 144 V HN 0.537 nan 8.190 nan 0.000 0.450 145 A N -0.191 122.628 122.820 -0.001 0.000 1.898 145 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 145 A C 2.433 180.017 177.584 -0.001 0.000 1.181 145 A CA 2.050 54.086 52.037 -0.001 0.000 0.620 145 A CB -0.780 18.219 19.000 -0.002 0.000 0.819 145 A HN 0.569 nan 8.150 nan 0.000 0.442 146 A N -0.178 122.642 122.820 -0.000 0.000 1.858 146 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 146 A C 2.200 179.786 177.584 0.004 0.000 1.190 146 A CA 1.561 53.599 52.037 0.001 0.000 0.617 146 A CB -0.660 18.340 19.000 0.000 0.000 0.827 146 A HN 0.463 nan 8.150 nan 0.000 0.443 147 L N -0.880 120.345 121.223 0.004 0.000 2.027 147 L HA -0.159 4.180 4.340 -0.001 0.000 0.206 147 L C 3.119 179.990 176.870 0.001 0.000 1.074 147 L CA 1.030 55.873 54.840 0.004 0.000 0.745 147 L CB -0.605 41.457 42.059 0.004 0.000 0.898 147 L HN 0.439 nan 8.230 nan 0.000 0.433 148 A N -0.294 122.526 122.820 -0.000 0.000 1.902 148 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 148 A C 2.350 179.933 177.584 -0.002 0.000 1.181 148 A CA 2.380 54.416 52.037 -0.002 0.000 0.623 148 A CB -0.897 18.102 19.000 -0.002 0.000 0.818 148 A HN 0.404 nan 8.150 nan 0.000 0.443 149 T N 0.118 114.672 114.554 -0.000 0.000 2.857 149 T HA 0.085 4.434 4.350 -0.001 0.000 0.266 149 T C 2.193 176.893 174.700 0.001 0.000 1.048 149 T CA 1.255 63.355 62.100 0.001 0.000 1.139 149 T CB -0.356 68.513 68.868 0.002 0.000 0.874 149 T HN 0.581 nan 8.240 nan 0.000 0.455 150 A N 1.367 124.189 122.820 0.002 0.000 1.933 150 A HA 0.044 4.363 4.320 -0.001 0.000 0.218 150 A C 2.267 179.847 177.584 -0.006 0.000 1.175 150 A CA 1.102 53.140 52.037 0.003 0.000 0.628 150 A CB -0.778 18.227 19.000 0.008 0.000 0.814 150 A HN 0.467 nan 8.150 nan 0.000 0.444 151 L N -1.007 120.210 121.223 -0.010 0.000 2.093 151 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 151 L C 2.759 179.614 176.870 -0.024 0.000 1.085 151 L CA 1.602 56.430 54.840 -0.021 0.000 0.755 151 L CB -0.852 41.196 42.059 -0.019 0.000 0.904 151 L HN 0.324 nan 8.230 nan 0.000 0.435 152 T N 0.395 114.941 114.554 -0.012 0.000 2.708 152 T HA -0.157 4.192 4.350 -0.001 0.000 0.266 152 T C 1.980 176.678 174.700 -0.003 0.000 1.037 152 T CA 1.255 63.351 62.100 -0.007 0.000 1.146 152 T CB -0.219 68.648 68.868 -0.001 0.000 0.865 152 T HN 0.180 nan 8.240 nan 0.000 0.435 153 L N 0.232 121.454 121.223 -0.001 0.000 2.083 153 L HA -0.074 4.265 4.340 -0.001 0.000 0.209 153 L C 2.876 179.748 176.870 0.004 0.000 1.083 153 L CA 1.297 56.141 54.840 0.006 0.000 0.752 153 L CB -0.435 41.629 42.059 0.008 0.000 0.899 153 L HN 0.154 nan 8.230 nan 0.000 0.433 154 R N -0.308 120.181 120.500 -0.018 0.000 2.091 154 R HA -0.165 4.174 4.340 -0.001 0.000 0.238 154 R C 2.292 178.532 176.300 -0.100 0.000 1.136 154 R CA 1.258 57.328 56.100 -0.050 0.000 0.959 154 R CB -0.170 30.085 30.300 -0.074 0.000 0.856 154 R HN 0.309 nan 8.270 nan 0.000 0.437 155 E N 0.646 120.792 120.200 -0.089 0.000 2.077 155 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 155 E C 2.068 178.730 176.600 0.104 0.000 0.989 155 E CA 1.045 57.398 56.400 -0.077 0.000 0.800 155 E CB -0.102 29.581 29.700 -0.029 0.000 0.746 155 E HN 0.376 nan 8.360 nan 0.000 0.452 156 L N 0.139 121.407 121.223 0.074 0.000 2.217 156 L HA -0.062 4.277 4.340 -0.001 0.000 0.211 156 L C 1.615 178.553 176.870 0.113 0.000 1.107 156 L CA 0.590 55.483 54.840 0.088 0.000 0.783 156 L CB -0.051 42.036 42.059 0.046 0.000 0.919 156 L HN -0.069 nan 8.230 nan 0.000 0.442 157 R N -0.390 120.188 120.500 0.130 0.000 2.517 157 R HA 0.495 4.835 4.340 -0.001 0.000 0.250 157 R C 0.151 176.573 176.300 0.203 0.000 1.213 157 R CA -0.367 55.805 56.100 0.120 0.000 1.146 157 R CB 0.376 30.723 30.300 0.078 0.000 1.279 157 R HN 0.009 nan 8.270 nan 0.000 0.597 158 A N 1.949 124.835 122.820 0.111 0.000 2.484 158 A HA 0.194 4.514 4.320 -0.001 0.000 0.268 158 A C -0.374 177.290 177.584 0.133 0.000 1.114 158 A CA 0.211 52.281 52.037 0.054 0.000 0.780 158 A CB -0.423 18.589 19.000 0.020 0.000 1.061 158 A HN 0.843 nan 8.150 nan 0.000 0.505 159 H N -0.075 118.995 119.070 -0.001 0.000 2.984 159 H HA 0.643 5.199 4.556 -0.001 0.000 0.277 159 H C -0.765 174.563 175.328 -0.001 0.000 1.502 159 H CA -0.507 55.541 56.048 -0.001 0.000 1.195 159 H CB 0.516 30.278 29.762 -0.001 0.000 1.866 159 H HN 0.432 nan 8.280 nan 0.000 0.594 160 S N 0.000 115.730 115.700 0.050 0.000 2.498 160 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 160 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 160 S CB 0.000 63.215 63.200 0.025 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517