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 1i8f_1_A DATA FIRST_RESID 10 DATA SEQUENCE ATLGATLQDS IGKQVLVKLR DSHEIRGILR SFDQHVNLLL EDAEEIIDGN DATA SEQUENCE VYKRGTMVVR GENVLFISPV P 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 10 A HA 0.000 nan 4.320 nan 0.000 0.000 10 A C 0.000 177.580 177.584 -0.006 0.000 0.000 10 A CA 0.000 52.033 52.037 -0.006 0.000 0.000 10 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 11 T N 1.565 116.118 114.554 -0.002 0.000 2.918 11 T HA 0.380 4.730 4.350 -0.000 0.000 0.302 11 T C 1.323 176.017 174.700 -0.011 0.000 1.045 11 T CA 0.202 62.302 62.100 -0.000 0.000 1.114 11 T CB 0.858 69.732 68.868 0.010 0.000 0.965 11 T HN 0.187 nan 8.240 nan 0.000 0.540 12 L N 2.658 123.874 121.223 -0.012 0.000 2.156 12 L HA 0.131 4.471 4.340 -0.000 0.000 0.208 12 L C 2.641 179.477 176.870 -0.057 0.000 1.095 12 L CA 1.555 56.374 54.840 -0.034 0.000 0.770 12 L CB -0.995 41.051 42.059 -0.021 0.000 0.914 12 L HN 0.887 nan 8.230 nan 0.000 0.439 13 G N -1.127 107.669 108.800 -0.006 0.000 2.402 13 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 13 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 13 G C 1.730 176.647 174.900 0.029 0.000 1.162 13 G CA 0.714 45.840 45.100 0.043 0.000 0.777 13 G HN 0.459 nan 8.290 nan 0.000 0.539 14 A N 0.243 123.076 122.820 0.022 0.000 1.933 14 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 14 A C 2.509 180.083 177.584 -0.016 0.000 1.175 14 A CA 2.439 54.488 52.037 0.021 0.000 0.628 14 A CB -0.925 18.084 19.000 0.014 0.000 0.814 14 A HN 0.293 nan 8.150 nan 0.000 0.444 15 T N 0.338 114.861 114.554 -0.051 0.000 2.708 15 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 15 T C 1.789 176.410 174.700 -0.132 0.000 1.037 15 T CA 1.443 63.498 62.100 -0.074 0.000 1.146 15 T CB -0.339 68.487 68.868 -0.071 0.000 0.865 15 T HN 0.369 nan 8.240 nan 0.000 0.435 16 L N 0.790 121.852 121.223 -0.267 0.000 2.141 16 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 16 L C 2.819 179.500 176.870 -0.316 0.000 1.094 16 L CA 1.083 55.626 54.840 -0.495 0.000 0.763 16 L CB -0.444 40.884 42.059 -1.218 0.000 0.908 16 L HN 0.253 nan 8.230 nan 0.000 0.437 17 Q N 0.436 120.186 119.800 -0.083 0.000 2.084 17 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 17 Q C 1.537 177.590 176.000 0.087 0.000 0.978 17 Q CA 1.711 57.625 55.803 0.184 0.000 0.844 17 Q CB -0.068 28.793 28.738 0.205 0.000 0.898 17 Q HN 0.343 nan 8.270 nan 0.000 0.426 18 D N -0.889 119.526 120.400 0.025 0.000 2.371 18 D HA -0.000 4.639 4.640 -0.000 0.000 0.221 18 D C 0.939 177.244 176.300 0.008 0.000 0.986 18 D CA 0.628 54.638 54.000 0.017 0.000 0.899 18 D CB 0.160 40.963 40.800 0.004 0.000 0.902 18 D HN 0.175 nan 8.370 nan 0.000 0.530 19 S N -0.029 115.667 115.700 -0.008 0.000 2.535 19 S HA 0.093 4.563 4.470 -0.000 0.000 0.214 19 S C 0.962 175.576 174.600 0.023 0.000 0.980 19 S CA -0.389 57.807 58.200 -0.007 0.000 0.907 19 S CB 0.826 64.001 63.200 -0.041 0.000 0.790 19 S HN 0.151 nan 8.310 nan 0.000 0.510 20 I N 2.311 122.916 120.570 0.058 0.000 2.752 20 I HA 0.078 4.248 4.170 -0.000 0.000 0.289 20 I C 1.647 177.796 176.117 0.054 0.000 1.197 20 I CA 1.178 62.529 61.300 0.085 0.000 1.432 20 I CB -0.695 37.380 38.000 0.126 0.000 1.359 20 I HN 0.466 nan 8.210 nan 0.000 0.571 21 G N 5.906 114.734 108.800 0.048 0.000 2.199 21 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 21 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 21 G C 0.370 175.286 174.900 0.027 0.000 0.982 21 G CA -0.194 44.926 45.100 0.034 0.000 0.632 21 G HN 0.572 nan 8.290 nan 0.000 0.529 22 K N 0.191 120.607 120.400 0.027 0.000 2.156 22 K HA 0.526 4.846 4.320 -0.000 0.000 0.250 22 K C 0.078 176.691 176.600 0.023 0.000 0.955 22 K CA -0.775 55.524 56.287 0.021 0.000 0.855 22 K CB 1.516 34.026 32.500 0.016 0.000 1.101 22 K HN 0.173 nan 8.250 nan 0.000 0.434 23 Q N 1.915 121.727 119.800 0.021 0.000 2.313 23 Q HA 0.188 4.527 4.340 -0.000 0.000 0.266 23 Q C -0.593 175.423 176.000 0.027 0.000 0.989 23 Q CA -0.320 55.498 55.803 0.024 0.000 0.890 23 Q CB 1.031 29.784 28.738 0.024 0.000 1.200 23 Q HN 0.460 nan 8.270 nan 0.000 0.396 24 V N 1.428 121.360 119.914 0.030 0.000 2.914 24 V HA 0.626 4.746 4.120 -0.000 0.000 0.314 24 V C -1.001 175.120 176.094 0.045 0.000 1.084 24 V CA -1.270 61.052 62.300 0.037 0.000 0.963 24 V CB 1.696 33.536 31.823 0.028 0.000 1.025 24 V HN 0.648 nan 8.190 nan 0.000 0.432 25 L N 3.644 124.911 121.223 0.074 0.000 2.282 25 L HA 0.832 5.172 4.340 -0.000 0.000 0.288 25 L C -0.590 176.302 176.870 0.037 0.000 1.033 25 L CA 0.036 54.923 54.840 0.079 0.000 0.807 25 L CB 1.410 43.563 42.059 0.157 0.000 1.209 25 L HN 0.654 nan 8.230 nan 0.000 0.423 26 V N 5.133 125.008 119.914 -0.064 0.000 2.588 26 V HA 0.561 4.681 4.120 -0.000 0.000 0.304 26 V C -0.318 175.589 176.094 -0.311 0.000 1.042 26 V CA -0.834 61.360 62.300 -0.178 0.000 0.877 26 V CB 1.809 33.577 31.823 -0.090 0.000 0.996 26 V HN 0.719 nan 8.190 nan 0.000 0.425 27 K N 4.569 124.605 120.400 -0.607 0.000 2.316 27 K HA 0.802 5.122 4.320 -0.000 0.000 0.251 27 K C -1.349 175.059 176.600 -0.320 0.000 0.934 27 K CA -0.682 55.308 56.287 -0.495 0.000 0.802 27 K CB 2.563 34.619 32.500 -0.741 0.000 1.171 27 K HN 0.464 nan 8.250 nan 0.000 0.426 28 L N 1.385 122.527 121.223 -0.136 0.000 2.256 28 L HA 0.567 4.907 4.340 -0.000 0.000 0.261 28 L C 0.411 177.284 176.870 0.005 0.000 1.022 28 L CA -1.504 53.302 54.840 -0.056 0.000 0.828 28 L CB 0.954 43.000 42.059 -0.021 0.000 1.374 28 L HN 0.383 nan 8.230 nan 0.000 0.436 29 R N 0.603 121.116 120.500 0.022 0.000 2.811 29 R HA -0.008 4.332 4.340 -0.000 0.000 0.265 29 R C -0.433 175.937 176.300 0.117 0.000 1.026 29 R CA 0.208 56.334 56.100 0.044 0.000 1.142 29 R CB -0.228 30.091 30.300 0.033 0.000 1.027 29 R HN 0.698 nan 8.270 nan 0.000 0.465 30 D N -0.208 120.232 120.400 0.067 0.000 2.981 30 D HA -0.155 4.485 4.640 -0.000 0.000 0.223 30 D C -0.565 175.662 176.300 -0.122 0.000 1.151 30 D CA 1.290 55.309 54.000 0.032 0.000 0.827 30 D CB -1.313 39.567 40.800 0.133 0.000 1.101 30 D HN 0.607 nan 8.370 nan 0.000 0.426 31 S N -1.625 114.023 115.700 -0.086 0.000 3.561 31 S HA -0.266 4.204 4.470 -0.000 0.000 0.318 31 S C 0.266 174.733 174.600 -0.223 0.000 1.181 31 S CA 0.734 58.850 58.200 -0.140 0.000 0.916 31 S CB -1.287 61.826 63.200 -0.145 0.000 0.966 31 S HN 0.584 nan 8.310 nan 0.000 0.550 32 H N 1.433 120.467 119.070 -0.060 0.000 2.610 32 H HA 0.478 5.034 4.556 -0.000 0.000 0.336 32 H C 0.484 175.761 175.328 -0.085 0.000 1.087 32 H CA 0.124 56.132 56.048 -0.066 0.000 1.405 32 H CB 0.831 30.552 29.762 -0.068 0.000 1.460 32 H HN 0.518 nan 8.280 nan 0.000 0.538 33 E N 3.721 123.942 120.200 0.036 0.000 2.218 33 E HA 0.420 4.770 4.350 -0.000 0.000 0.263 33 E C -1.214 175.396 176.600 0.017 0.000 0.879 33 E CA -0.537 55.859 56.400 -0.007 0.000 0.762 33 E CB 1.056 30.756 29.700 -0.002 0.000 1.166 33 E HN 0.479 nan 8.360 nan 0.000 0.415 34 I N 3.378 123.944 120.570 -0.008 0.000 2.689 34 I HA 0.515 4.685 4.170 -0.000 0.000 0.299 34 I C -0.272 175.849 176.117 0.008 0.000 1.059 34 I CA -0.817 60.487 61.300 0.007 0.000 1.055 34 I CB 2.164 40.160 38.000 -0.007 0.000 1.243 34 I HN 0.392 nan 8.210 nan 0.000 0.425 35 R N 2.652 123.166 120.500 0.024 0.000 2.750 35 R HA 0.872 5.212 4.340 -0.000 0.000 0.281 35 R C -0.675 175.640 176.300 0.025 0.000 0.972 35 R CA -0.935 55.181 56.100 0.027 0.000 0.912 35 R CB 2.444 32.764 30.300 0.034 0.000 1.187 35 R HN 0.880 nan 8.270 nan 0.000 0.464 36 G N 1.609 110.424 108.800 0.025 0.000 2.466 36 G HA2 0.279 4.239 3.960 -0.000 0.000 0.291 36 G HA3 0.279 4.239 3.960 -0.000 0.000 0.291 36 G C -1.507 173.408 174.900 0.026 0.000 1.460 36 G CA -0.749 44.365 45.100 0.025 0.000 0.791 36 G HN 0.265 nan 8.290 nan 0.000 0.505 37 I N 1.383 121.969 120.570 0.026 0.000 2.379 37 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 37 I C 0.351 176.489 176.117 0.036 0.000 1.063 37 I CA -0.662 60.655 61.300 0.029 0.000 1.351 37 I CB 0.942 38.957 38.000 0.026 0.000 1.410 37 I HN 0.405 nan 8.210 nan 0.000 0.505 38 L N 9.219 130.466 121.223 0.041 0.000 2.530 38 L HA 0.105 4.445 4.340 -0.000 0.000 0.273 38 L C 1.244 178.160 176.870 0.076 0.000 1.141 38 L CA 0.782 55.658 54.840 0.060 0.000 0.905 38 L CB -0.034 42.059 42.059 0.057 0.000 1.202 38 L HN 0.454 nan 8.230 nan 0.000 0.473 39 R N 2.086 122.632 120.500 0.078 0.000 2.167 39 R HA 0.328 4.668 4.340 -0.000 0.000 0.201 39 R C 0.170 176.519 176.300 0.082 0.000 1.024 39 R CA 0.287 56.428 56.100 0.067 0.000 1.053 39 R CB 0.150 30.474 30.300 0.041 0.000 0.987 39 R HN 0.653 nan 8.270 nan 0.000 0.493 40 S N -0.354 115.407 115.700 0.102 0.000 2.570 40 S HA 0.661 5.131 4.470 -0.000 0.000 0.270 40 S C -1.806 172.888 174.600 0.156 0.000 1.149 40 S CA -0.752 57.486 58.200 0.062 0.000 0.837 40 S CB 1.113 64.303 63.200 -0.016 0.000 1.124 40 S HN 0.120 nan 8.310 nan 0.000 0.465 41 F N 0.977 120.925 119.950 -0.003 0.000 2.678 41 F HA 0.804 5.331 4.527 -0.000 0.000 0.308 41 F C -0.990 174.799 175.800 -0.018 0.000 1.118 41 F CA -1.004 56.994 58.000 -0.004 0.000 0.959 41 F CB 0.596 39.595 39.000 -0.002 0.000 1.305 41 F HN 0.543 nan 8.300 nan 0.000 0.443 42 D N 0.179 120.592 120.400 0.021 0.000 2.689 42 D HA 0.220 4.860 4.640 -0.000 0.000 0.255 42 D C 0.589 176.890 176.300 0.002 0.000 1.113 42 D CA -0.350 53.584 54.000 -0.109 0.000 1.115 42 D CB 0.526 41.256 40.800 -0.116 0.000 1.334 42 D HN 0.758 nan 8.370 nan 0.000 0.621 43 Q N -1.140 118.547 119.800 -0.187 0.000 2.437 43 Q HA -0.122 4.218 4.340 -0.000 0.000 0.210 43 Q C 0.389 176.289 176.000 -0.167 0.000 0.972 43 Q CA 1.286 56.987 55.803 -0.169 0.000 0.903 43 Q CB -0.654 27.930 28.738 -0.257 0.000 0.967 43 Q HN 0.610 nan 8.270 nan 0.000 0.486 44 H N -0.166 118.945 119.070 0.069 0.000 2.529 44 H HA 0.222 4.778 4.556 -0.000 0.000 0.277 44 H C 0.122 175.487 175.328 0.062 0.000 1.004 44 H CA 0.052 56.131 56.048 0.052 0.000 1.167 44 H CB 0.856 30.638 29.762 0.033 0.000 1.445 44 H HN 0.035 nan 8.280 nan 0.000 0.554 45 V N 0.217 120.227 119.914 0.159 0.000 4.349 45 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 45 V C 0.090 176.263 176.094 0.132 0.000 0.442 45 V CA 0.599 62.985 62.300 0.142 0.000 0.865 45 V CB -2.199 29.679 31.823 0.092 0.000 0.887 45 V HN 0.623 nan 8.190 nan 0.000 1.302 46 N N 0.900 119.686 118.700 0.144 0.000 2.508 46 N HA 0.653 5.393 4.740 -0.000 0.000 0.264 46 N C -0.222 175.356 175.510 0.113 0.000 1.216 46 N CA 0.145 53.259 53.050 0.107 0.000 0.943 46 N CB 1.400 39.949 38.487 0.104 0.000 1.113 46 N HN 0.544 nan 8.380 nan 0.000 0.447 47 L N 1.025 122.297 121.223 0.082 0.000 2.371 47 L HA 0.540 4.880 4.340 -0.000 0.000 0.262 47 L C -0.853 176.052 176.870 0.059 0.000 1.006 47 L CA -1.048 53.847 54.840 0.091 0.000 0.818 47 L CB 1.961 44.065 42.059 0.074 0.000 1.354 47 L HN 0.230 nan 8.230 nan 0.000 0.415 48 L N 2.988 124.250 121.223 0.065 0.000 2.349 48 L HA 0.664 5.004 4.340 -0.000 0.000 0.278 48 L C -1.338 175.560 176.870 0.046 0.000 0.996 48 L CA -0.018 54.847 54.840 0.042 0.000 0.825 48 L CB 1.326 43.404 42.059 0.032 0.000 1.243 48 L HN 0.432 nan 8.230 nan 0.000 0.412 49 L N 4.277 125.519 121.223 0.033 0.000 2.354 49 L HA 0.649 4.989 4.340 -0.000 0.000 0.269 49 L C -0.290 176.594 176.870 0.024 0.000 1.005 49 L CA -0.690 54.169 54.840 0.031 0.000 0.819 49 L CB 2.151 44.224 42.059 0.024 0.000 1.311 49 L HN 0.587 nan 8.230 nan 0.000 0.423 50 E N 0.598 120.813 120.200 0.025 0.000 2.320 50 E HA 0.244 4.594 4.350 -0.000 0.000 0.264 50 E C -1.079 175.534 176.600 0.021 0.000 0.923 50 E CA -0.797 55.615 56.400 0.021 0.000 0.796 50 E CB 1.533 31.244 29.700 0.020 0.000 1.262 50 E HN 0.526 nan 8.360 nan 0.000 0.428 51 D N -0.095 120.316 120.400 0.019 0.000 2.751 51 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 51 D C -0.543 175.771 176.300 0.023 0.000 1.149 51 D CA 1.109 55.121 54.000 0.020 0.000 0.682 51 D CB -1.295 39.516 40.800 0.018 0.000 1.068 51 D HN 0.495 nan 8.370 nan 0.000 0.429 52 A N 0.677 123.511 122.820 0.024 0.000 2.332 52 A HA 0.541 4.861 4.320 -0.000 0.000 0.258 52 A C 0.702 178.308 177.584 0.036 0.000 1.087 52 A CA -0.004 52.049 52.037 0.027 0.000 0.802 52 A CB 0.799 19.812 19.000 0.021 0.000 1.042 52 A HN 0.271 nan 8.150 nan 0.000 0.489 53 E N 0.690 120.916 120.200 0.043 0.000 2.372 53 E HA 0.466 4.816 4.350 -0.000 0.000 0.279 53 E C -1.526 175.120 176.600 0.076 0.000 0.946 53 E CA -0.762 55.678 56.400 0.066 0.000 0.769 53 E CB 1.242 30.978 29.700 0.061 0.000 1.230 53 E HN 0.624 nan 8.360 nan 0.000 0.442 54 E N 1.775 122.043 120.200 0.114 0.000 2.231 54 E HA 0.387 4.737 4.350 -0.000 0.000 0.277 54 E C -0.671 176.024 176.600 0.159 0.000 0.999 54 E CA -0.869 55.595 56.400 0.106 0.000 0.827 54 E CB 1.489 31.228 29.700 0.066 0.000 1.101 54 E HN 0.335 nan 8.360 nan 0.000 0.393 55 I N 3.428 124.064 120.570 0.111 0.000 2.330 55 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 55 I C -0.512 175.664 176.117 0.098 0.000 1.025 55 I CA 0.082 61.453 61.300 0.118 0.000 1.197 55 I CB 0.527 38.570 38.000 0.072 0.000 1.358 55 I HN 0.335 nan 8.210 nan 0.000 0.467 56 I N 5.623 126.286 120.570 0.156 0.000 2.411 56 I HA 0.296 4.466 4.170 -0.000 0.000 0.284 56 I C -0.518 175.667 176.117 0.114 0.000 1.012 56 I CA -0.618 60.732 61.300 0.083 0.000 1.119 56 I CB 1.306 39.296 38.000 -0.016 0.000 1.261 56 I HN 0.521 nan 8.210 nan 0.000 0.448 57 D N 5.413 125.844 120.400 0.053 0.000 2.689 57 D HA -0.197 4.443 4.640 -0.000 0.000 0.237 57 D C 1.190 177.525 176.300 0.057 0.000 1.148 57 D CA 1.529 55.558 54.000 0.047 0.000 0.656 57 D CB -0.963 39.867 40.800 0.051 0.000 1.050 57 D HN 1.148 nan 8.370 nan 0.000 0.426 58 G N -0.501 108.332 108.800 0.055 0.000 2.284 58 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.261 58 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.261 58 G C 0.237 175.166 174.900 0.048 0.000 0.997 58 G CA 0.488 45.614 45.100 0.044 0.000 0.621 58 G HN 0.563 nan 8.290 nan 0.000 0.534 59 N N -0.118 118.631 118.700 0.082 0.000 2.514 59 N HA 0.483 5.223 4.740 -0.000 0.000 0.277 59 N C -0.228 175.329 175.510 0.079 0.000 1.126 59 N CA -0.362 52.715 53.050 0.043 0.000 0.978 59 N CB 2.066 40.589 38.487 0.059 0.000 1.106 59 N HN 0.106 nan 8.380 nan 0.000 0.461 60 V N 3.023 122.910 119.914 -0.045 0.000 2.407 60 V HA 0.198 4.318 4.120 -0.000 0.000 0.278 60 V C -0.903 175.131 176.094 -0.100 0.000 1.037 60 V CA -0.388 61.917 62.300 0.009 0.000 0.900 60 V CB -0.094 31.723 31.823 -0.010 0.000 0.983 60 V HN 0.582 nan 8.190 nan 0.000 0.459 61 Y N 3.898 124.205 120.300 0.011 0.000 2.388 61 Y HA 0.416 4.966 4.550 -0.000 0.000 0.328 61 Y C 0.658 176.563 175.900 0.010 0.000 0.963 61 Y CA -0.891 57.215 58.100 0.011 0.000 1.240 61 Y CB 1.204 39.672 38.460 0.013 0.000 1.118 61 Y HN 0.489 nan 8.280 nan 0.000 0.484 62 K N 3.366 123.820 120.400 0.089 0.000 2.350 62 K HA 0.245 4.565 4.320 -0.000 0.000 0.279 62 K C 0.483 177.129 176.600 0.077 0.000 1.027 62 K CA -0.351 55.976 56.287 0.067 0.000 0.969 62 K CB 1.098 33.616 32.500 0.030 0.000 0.954 62 K HN 0.615 nan 8.250 nan 0.000 0.474 63 R N 1.300 121.836 120.500 0.060 0.000 2.435 63 R HA 0.150 4.490 4.340 -0.000 0.000 0.221 63 R C 1.082 177.400 176.300 0.030 0.000 0.885 63 R CA 0.596 56.724 56.100 0.047 0.000 1.018 63 R CB 0.499 30.824 30.300 0.041 0.000 1.259 63 R HN 1.049 nan 8.270 nan 0.000 0.597 64 G N 0.741 109.557 108.800 0.027 0.000 2.554 64 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 64 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 64 G C -0.331 174.579 174.900 0.017 0.000 1.172 64 G CA 0.098 45.210 45.100 0.020 0.000 0.950 64 G HN 0.190 nan 8.290 nan 0.000 0.557 65 T N 1.848 116.410 114.554 0.014 0.000 2.869 65 T HA 0.579 4.929 4.350 -0.000 0.000 0.295 65 T C 0.253 174.959 174.700 0.009 0.000 0.987 65 T CA 0.911 63.018 62.100 0.012 0.000 1.109 65 T CB 1.044 69.918 68.868 0.010 0.000 0.932 65 T HN 0.710 nan 8.240 nan 0.000 0.518 66 M N 3.795 123.400 119.600 0.009 0.000 2.277 66 M HA 0.477 4.957 4.480 -0.000 0.000 0.282 66 M C -1.375 174.927 176.300 0.004 0.000 1.074 66 M CA -0.955 54.347 55.300 0.003 0.000 0.954 66 M CB 1.572 34.172 32.600 0.000 0.000 1.672 66 M HN 0.468 nan 8.290 nan 0.000 0.471 67 V N 2.953 122.867 119.914 -0.001 0.000 2.427 67 V HA 0.788 4.907 4.120 -0.000 0.000 0.286 67 V C -0.870 175.220 176.094 -0.006 0.000 1.034 67 V CA -0.544 61.758 62.300 0.003 0.000 0.893 67 V CB 1.278 33.102 31.823 0.003 0.000 0.982 67 V HN 0.616 nan 8.190 nan 0.000 0.452 68 V N 5.681 125.595 119.914 0.001 0.000 2.448 68 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 68 V C 0.415 176.509 176.094 0.001 0.000 1.025 68 V CA -0.720 61.573 62.300 -0.011 0.000 0.859 68 V CB 1.638 33.454 31.823 -0.011 0.000 0.988 68 V HN 0.940 nan 8.190 nan 0.000 0.431 69 R N 2.985 123.478 120.500 -0.013 0.000 2.347 69 R HA 0.224 4.564 4.340 -0.000 0.000 0.304 69 R C 1.506 177.811 176.300 0.009 0.000 1.072 69 R CA 0.336 56.436 56.100 -0.000 0.000 0.980 69 R CB 0.932 31.223 30.300 -0.016 0.000 0.986 69 R HN 0.967 nan 8.270 nan 0.000 0.448 70 G N 2.381 111.204 108.800 0.039 0.000 2.450 70 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.220 70 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.220 70 G C 1.559 176.479 174.900 0.033 0.000 1.130 70 G CA 1.153 46.285 45.100 0.054 0.000 0.760 70 G HN 0.779 nan 8.290 nan 0.000 0.557 71 E N 1.109 121.319 120.200 0.016 0.000 2.130 71 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 71 E C 1.929 178.529 176.600 0.001 0.000 0.998 71 E CA 1.740 58.141 56.400 0.003 0.000 0.806 71 E CB -0.855 28.836 29.700 -0.015 0.000 0.738 71 E HN 0.747 nan 8.360 nan 0.000 0.459 72 N N -1.019 117.677 118.700 -0.008 0.000 2.203 72 N HA 0.245 4.985 4.740 -0.000 0.000 0.207 72 N C -0.420 175.079 175.510 -0.018 0.000 1.130 72 N CA -0.144 52.898 53.050 -0.013 0.000 0.861 72 N CB 1.570 40.041 38.487 -0.025 0.000 1.005 72 N HN 0.229 nan 8.380 nan 0.000 0.507 73 V N 1.657 121.562 119.914 -0.014 0.000 2.572 73 V HA 0.047 4.167 4.120 -0.000 0.000 0.291 73 V C 1.276 177.358 176.094 -0.020 0.000 1.039 73 V CA 0.170 62.452 62.300 -0.031 0.000 1.055 73 V CB 1.182 32.998 31.823 -0.012 0.000 0.969 73 V HN 0.301 nan 8.190 nan 0.000 0.482 74 L N 4.915 126.100 121.223 -0.064 0.000 2.189 74 L HA 0.294 4.633 4.340 -0.000 0.000 0.199 74 L C 0.364 177.297 176.870 0.104 0.000 1.074 74 L CA 0.976 55.815 54.840 -0.002 0.000 0.783 74 L CB 0.053 42.088 42.059 -0.040 0.000 0.955 74 L HN 0.737 nan 8.230 nan 0.000 0.460 75 F N -1.719 118.235 119.950 0.008 0.000 2.713 75 F HA 0.686 5.213 4.527 -0.000 0.000 0.311 75 F C -1.320 174.477 175.800 -0.005 0.000 1.141 75 F CA -1.724 56.275 58.000 -0.002 0.000 0.939 75 F CB 0.983 39.981 39.000 -0.003 0.000 1.325 75 F HN -0.276 nan 8.300 nan 0.000 0.453 76 I N 1.992 122.749 120.570 0.313 0.000 2.499 76 I HA 0.549 4.718 4.170 -0.000 0.000 0.288 76 I C -0.883 175.373 176.117 0.232 0.000 1.048 76 I CA -0.674 60.735 61.300 0.183 0.000 1.062 76 I CB 2.090 40.117 38.000 0.045 0.000 1.238 76 I HN 0.738 nan 8.210 nan 0.000 0.426 77 S N 7.067 122.908 115.700 0.234 0.000 2.672 77 S HA 0.583 5.053 4.470 -0.000 0.000 0.291 77 S C -2.757 171.891 174.600 0.081 0.000 1.145 77 S CA -1.428 56.853 58.200 0.134 0.000 1.013 77 S CB 1.623 64.909 63.200 0.143 0.000 1.017 77 S HN 0.165 nan 8.310 nan 0.000 0.487 78 P HA 0.100 nan 4.420 nan 0.000 0.267 78 P C -0.809 176.507 177.300 0.028 0.000 1.205 78 P CA -0.276 62.838 63.100 0.023 0.000 0.765 78 P CB 0.458 32.160 31.700 0.004 0.000 0.828 79 V N 6.566 126.499 119.914 0.032 0.000 2.446 79 V HA 0.067 4.186 4.120 -0.000 0.000 0.276 79 V C -1.304 174.801 176.094 0.018 0.000 1.030 79 V CA -0.827 61.491 62.300 0.030 0.000 1.033 79 V CB -0.696 31.146 31.823 0.031 0.000 0.993 79 V HN 0.632 nan 8.190 nan 0.000 0.477 80 P HA 0.000 nan 4.420 nan 0.000 0.000 80 P CA 0.000 63.103 63.100 0.006 0.000 0.000 80 P CB 0.000 31.701 31.700 0.001 0.000 0.000