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 3ms1_1_X DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLRLEGLSP KEIKKELL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.636 174.600 0.060 0.000 1.055 8 S CA 0.000 58.231 58.200 0.052 0.000 1.107 8 S CB 0.000 63.221 63.200 0.034 0.000 0.593 9 G N 0.035 108.863 108.800 0.046 0.000 4.554 9 G HA2 0.103 4.063 3.960 0.000 0.000 0.210 9 G HA3 0.103 4.063 3.960 0.000 0.000 0.210 9 G C -0.783 174.136 174.900 0.031 0.000 0.674 9 G CA -0.521 44.606 45.100 0.045 0.000 0.801 9 G HN 0.396 nan 8.290 nan 0.000 0.555 10 K N 1.424 121.841 120.400 0.029 0.000 2.472 10 K HA 0.481 4.801 4.320 0.000 0.000 0.280 10 K C 0.428 177.053 176.600 0.040 0.000 1.028 10 K CA 0.466 56.768 56.287 0.024 0.000 1.045 10 K CB 0.444 32.958 32.500 0.024 0.000 0.902 10 K HN 0.103 nan 8.250 nan 0.000 0.478 11 R N 1.776 122.289 120.500 0.023 0.000 3.197 11 R HA 0.062 4.402 4.340 0.000 0.000 0.271 11 R C -2.296 173.978 176.300 -0.043 0.000 0.931 11 R CA -1.004 55.118 56.100 0.037 0.000 0.805 11 R CB -0.747 29.581 30.300 0.045 0.000 1.572 11 R HN 0.334 nan 8.270 nan 0.000 0.462 12 P HA -0.102 nan 4.420 nan 0.000 0.219 12 P C 1.423 178.557 177.300 -0.277 0.000 1.146 12 P CA 1.073 64.076 63.100 -0.161 0.000 0.808 12 P CB 0.167 31.755 31.700 -0.188 0.000 0.779 13 I N 0.420 120.814 120.570 -0.292 0.000 2.113 13 I HA -0.174 3.996 4.170 0.000 0.000 0.238 13 I C 0.387 176.359 176.117 -0.242 0.000 1.070 13 I CA 1.095 62.143 61.300 -0.420 0.000 1.332 13 I CB -0.638 37.264 38.000 -0.162 0.000 1.044 13 I HN -0.224 nan 8.210 nan 0.000 0.402 14 V N 1.287 121.132 119.914 -0.115 0.000 6.177 14 V HA -0.182 3.938 4.120 0.000 0.000 0.277 14 V C 0.112 176.182 176.094 -0.039 0.000 0.580 14 V CA 0.589 62.852 62.300 -0.061 0.000 0.697 14 V CB -2.947 28.838 31.823 -0.064 0.000 0.575 14 V HN 0.871 nan 8.190 nan 0.000 0.569 15 A N 3.420 126.232 122.820 -0.013 0.000 2.893 15 A HA 0.514 4.834 4.320 0.000 0.000 0.333 15 A C 0.254 177.852 177.584 0.023 0.000 1.152 15 A CA -0.523 51.520 52.037 0.009 0.000 0.782 15 A CB 0.269 19.285 19.000 0.028 0.000 1.108 15 A HN 0.649 nan 8.150 nan 0.000 0.469 16 N N 1.908 120.617 118.700 0.016 0.000 2.454 16 N HA 0.078 4.818 4.740 0.000 0.000 0.260 16 N C 0.403 175.923 175.510 0.017 0.000 1.218 16 N CA 0.441 53.503 53.050 0.021 0.000 0.904 16 N CB 0.790 39.284 38.487 0.011 0.000 1.065 16 N HN 0.697 nan 8.380 nan 0.000 0.462 17 S N 2.517 118.234 115.700 0.029 0.000 2.516 17 S HA 0.176 4.646 4.470 0.000 0.000 0.282 17 S C 0.519 175.079 174.600 -0.067 0.000 1.286 17 S CA -0.733 57.459 58.200 -0.012 0.000 1.066 17 S CB 0.394 63.603 63.200 0.016 0.000 0.884 17 S HN 0.448 nan 8.310 nan 0.000 0.491 18 I N 0.008 120.529 120.570 -0.082 0.000 2.607 18 I HA 0.518 4.688 4.170 0.000 0.000 0.305 18 I C -0.466 175.581 176.117 -0.117 0.000 0.995 18 I CA -1.159 60.094 61.300 -0.079 0.000 1.148 18 I CB 1.073 39.045 38.000 -0.046 0.000 1.323 18 I HN 0.697 nan 8.210 nan 0.000 0.461 19 Q N 3.550 123.293 119.800 -0.095 0.000 2.235 19 Q HA 0.732 5.072 4.340 0.000 0.000 0.256 19 Q C -1.044 174.918 176.000 -0.063 0.000 0.951 19 Q CA -0.676 55.069 55.803 -0.097 0.000 0.890 19 Q CB 2.401 31.090 28.738 -0.082 0.000 1.279 19 Q HN 0.597 nan 8.270 nan 0.000 0.444 20 R N 0.039 120.504 120.500 -0.057 0.000 2.716 20 R HA 0.340 4.680 4.340 0.000 0.000 0.271 20 R C -1.289 174.993 176.300 -0.031 0.000 1.028 20 R CA -1.001 55.076 56.100 -0.038 0.000 0.883 20 R CB 1.207 31.488 30.300 -0.033 0.000 1.250 20 R HN 0.396 nan 8.270 nan 0.000 0.465 21 R N 0.123 120.610 120.500 -0.022 0.000 2.698 21 R HA 0.245 4.585 4.340 0.000 0.000 0.266 21 R C 0.188 176.480 176.300 -0.014 0.000 1.026 21 R CA 0.188 56.278 56.100 -0.016 0.000 1.102 21 R CB 0.283 30.576 30.300 -0.012 0.000 0.978 21 R HN 0.824 nan 8.270 nan 0.000 0.436 22 G N 2.594 111.388 108.800 -0.011 0.000 3.764 22 G HA2 0.176 4.136 3.960 0.000 0.000 0.333 22 G HA3 0.176 4.136 3.960 0.000 0.000 0.333 22 G C -0.406 174.492 174.900 -0.004 0.000 1.551 22 G CA -0.679 44.416 45.100 -0.007 0.000 0.995 22 G HN 0.453 nan 8.290 nan 0.000 0.485 23 K N 0.974 121.372 120.400 -0.004 0.000 2.276 23 K HA 0.683 5.003 4.320 0.000 0.000 0.285 23 K C 0.023 176.623 176.600 -0.001 0.000 1.062 23 K CA -0.470 55.816 56.287 -0.002 0.000 0.918 23 K CB 2.134 34.632 32.500 -0.003 0.000 1.055 23 K HN 0.206 nan 8.250 nan 0.000 0.477 24 A N 4.523 127.343 122.820 0.000 0.000 2.309 24 A HA 0.263 4.583 4.320 0.000 0.000 0.290 24 A C -0.612 176.972 177.584 0.001 0.000 1.206 24 A CA -0.667 51.370 52.037 0.001 0.000 0.850 24 A CB 0.294 19.295 19.000 0.002 0.000 1.118 24 A HN 0.822 nan 8.150 nan 0.000 0.523 25 K N 1.074 121.474 120.400 0.001 0.000 2.221 25 K HA 0.649 4.969 4.320 0.000 0.000 0.243 25 K C -0.238 176.362 176.600 0.001 0.000 0.968 25 K CA -0.754 55.533 56.287 0.000 0.000 0.846 25 K CB 2.154 34.654 32.500 0.000 0.000 1.141 25 K HN 0.741 nan 8.250 nan 0.000 0.434 26 R N 1.821 122.321 120.500 0.001 0.000 2.575 26 R HA 0.183 4.523 4.340 0.000 0.000 0.293 26 R C -1.211 175.089 176.300 0.001 0.000 0.983 26 R CA -0.275 55.825 56.100 0.001 0.000 0.887 26 R CB 1.258 31.558 30.300 0.001 0.000 1.184 26 R HN 0.899 nan 8.270 nan 0.000 0.445 27 E N 2.881 123.082 120.200 0.001 0.000 2.299 27 E HA 0.169 4.519 4.350 0.000 0.000 0.260 27 E C -1.096 175.504 176.600 0.000 0.000 1.288 27 E CA -0.197 56.203 56.400 0.000 0.000 0.904 27 E CB 0.309 30.009 29.700 0.000 0.000 1.562 27 E HN 0.548 nan 8.360 nan 0.000 0.462 28 G N -1.494 107.306 108.800 0.000 0.000 2.739 28 G HA2 0.459 4.419 3.960 0.000 0.000 0.200 28 G HA3 0.459 4.419 3.960 0.000 0.000 0.200 28 G C 0.975 175.875 174.900 0.000 0.000 1.069 28 G CA 0.949 46.050 45.100 0.000 0.000 0.768 28 G HN 1.385 nan 8.290 nan 0.000 0.565 29 G N -0.365 108.435 108.800 0.000 0.000 2.956 29 G HA2 -0.277 3.683 3.960 0.000 0.000 0.210 29 G HA3 -0.277 3.683 3.960 0.000 0.000 0.210 29 G C 0.703 175.603 174.900 -0.000 0.000 1.316 29 G CA 0.376 45.476 45.100 0.000 0.000 0.819 29 G HN 0.925 nan 8.290 nan 0.000 0.544 30 V N 1.866 121.780 119.914 -0.000 0.000 2.955 30 V HA 0.664 4.784 4.120 0.000 0.000 0.379 30 V C 1.333 177.427 176.094 -0.000 0.000 1.288 30 V CA 1.174 63.474 62.300 -0.000 0.000 1.358 30 V CB -0.165 31.658 31.823 -0.000 0.000 1.406 30 V HN 1.337 nan 8.190 nan 0.000 0.569 31 G N -0.343 108.457 108.800 -0.000 0.000 2.792 31 G HA2 0.304 4.264 3.960 0.000 0.000 0.201 31 G HA3 0.304 4.264 3.960 0.000 0.000 0.201 31 G C 0.132 175.032 174.900 -0.000 0.000 1.570 31 G CA 0.194 45.294 45.100 0.000 0.000 0.671 31 G HN 0.294 nan 8.290 nan 0.000 1.060 32 K N -1.182 119.218 120.400 -0.000 0.000 3.328 32 K HA 0.453 4.773 4.320 0.000 0.000 0.347 32 K C -2.111 174.489 176.600 -0.000 0.000 1.043 32 K CA -0.613 55.674 56.287 -0.000 0.000 0.775 32 K CB 1.363 33.863 32.500 -0.000 0.000 1.452 32 K HN 0.066 nan 8.250 nan 0.000 0.441 33 K N 1.087 121.487 120.400 -0.000 0.000 2.592 33 K HA 0.274 4.594 4.320 0.000 0.000 0.259 33 K C -1.530 175.070 176.600 -0.000 0.000 0.937 33 K CA -0.297 55.990 56.287 -0.000 0.000 0.874 33 K CB 1.612 34.112 32.500 -0.000 0.000 1.339 33 K HN 0.791 nan 8.250 nan 0.000 0.425 34 T N -1.311 113.243 114.554 -0.000 0.000 2.693 34 T HA 0.793 5.143 4.350 0.000 0.000 0.278 34 T C -0.099 174.601 174.700 -0.000 0.000 0.994 34 T CA -0.407 61.693 62.100 -0.000 0.000 1.033 34 T CB 1.671 70.539 68.868 0.000 0.000 1.342 34 T HN 0.629 nan 8.240 nan 0.000 0.538 35 T N -3.532 111.022 114.554 -0.000 0.000 2.626 35 T HA 0.802 5.152 4.350 0.000 0.000 0.299 35 T C -0.371 174.329 174.700 -0.000 0.000 1.181 35 T CA -0.595 61.505 62.100 -0.000 0.000 1.053 35 T CB 1.251 70.119 68.868 -0.001 0.000 1.566 35 T HN 1.769 nan 8.240 nan 0.000 0.486 36 G N 0.327 109.127 108.800 -0.000 0.000 1.885 36 G HA2 0.497 4.457 3.960 0.000 0.000 0.309 36 G HA3 0.497 4.457 3.960 0.000 0.000 0.309 36 G C -1.238 173.662 174.900 -0.001 0.000 1.751 36 G CA -0.777 44.323 45.100 -0.000 0.000 0.949 36 G HN 0.818 nan 8.290 nan 0.000 0.564 37 I N 1.525 122.094 120.570 -0.001 0.000 2.676 37 I HA 0.783 4.953 4.170 0.000 0.000 0.309 37 I C 0.559 176.675 176.117 -0.002 0.000 0.990 37 I CA -0.689 60.610 61.300 -0.002 0.000 1.168 37 I CB 2.179 40.178 38.000 -0.003 0.000 1.343 37 I HN 0.690 nan 8.210 nan 0.000 0.482 38 S N 3.042 118.739 115.700 -0.004 0.000 2.578 38 S HA 0.435 4.905 4.470 0.000 0.000 0.272 38 S C -1.251 173.345 174.600 -0.008 0.000 1.145 38 S CA -1.255 56.943 58.200 -0.004 0.000 0.835 38 S CB 1.568 64.767 63.200 -0.002 0.000 1.104 38 S HN 0.489 nan 8.310 nan 0.000 0.458 39 K N 0.928 121.322 120.400 -0.009 0.000 2.107 39 K HA 0.639 4.959 4.320 0.000 0.000 0.251 39 K C -0.247 176.341 176.600 -0.020 0.000 1.012 39 K CA -0.951 55.327 56.287 -0.016 0.000 0.920 39 K CB 0.538 33.029 32.500 -0.017 0.000 1.033 39 K HN 0.614 nan 8.250 nan 0.000 0.478 40 R N 1.953 122.433 120.500 -0.033 0.000 2.563 40 R HA 0.135 4.475 4.340 0.000 0.000 0.262 40 R C -1.722 174.526 176.300 -0.088 0.000 1.128 40 R CA -0.608 55.466 56.100 -0.044 0.000 0.969 40 R CB 1.586 31.869 30.300 -0.029 0.000 1.251 40 R HN 0.823 nan 8.270 nan 0.000 0.442 41 R N 3.397 123.815 120.500 -0.137 0.000 2.221 41 R HA 0.250 4.590 4.340 0.000 0.000 0.327 41 R C -0.774 175.285 176.300 -0.403 0.000 1.033 41 R CA -0.155 55.772 56.100 -0.288 0.000 0.887 41 R CB 0.912 30.983 30.300 -0.381 0.000 1.057 41 R HN 0.559 nan 8.270 nan 0.000 0.455 42 Q N 3.813 123.413 119.800 -0.335 0.000 2.340 42 Q HA 0.180 4.520 4.340 0.000 0.000 0.259 42 Q C -1.305 174.522 176.000 -0.287 0.000 0.964 42 Q CA -0.454 55.206 55.803 -0.239 0.000 0.900 42 Q CB 1.420 30.099 28.738 -0.099 0.000 1.228 42 Q HN 0.546 nan 8.270 nan 0.000 0.449 43 Y N 2.381 122.688 120.300 0.011 0.000 2.310 43 Y HA 0.312 4.862 4.550 0.000 0.000 0.326 43 Y C -1.714 174.195 175.900 0.017 0.000 1.151 43 Y CA -2.428 55.680 58.100 0.013 0.000 1.195 43 Y CB 0.350 38.817 38.460 0.013 0.000 1.210 43 Y HN 0.491 nan 8.280 nan 0.000 0.483 44 P HA 0.026 nan 4.420 nan 0.000 0.276 44 P C -0.630 176.734 177.300 0.107 0.000 1.243 44 P CA -0.412 62.755 63.100 0.111 0.000 0.768 44 P CB 0.411 32.166 31.700 0.092 0.000 0.856 45 N N 3.561 122.311 118.700 0.084 0.000 2.418 45 N HA 0.118 4.858 4.740 0.000 0.000 0.277 45 N C -0.548 175.000 175.510 0.063 0.000 1.317 45 N CA -0.207 52.883 53.050 0.066 0.000 0.922 45 N CB -0.066 38.452 38.487 0.051 0.000 1.194 45 N HN 0.393 nan 8.380 nan 0.000 0.485 46 L N 1.235 122.492 121.223 0.057 0.000 2.422 46 L HA 0.589 4.929 4.340 0.000 0.000 0.264 46 L C -1.606 175.293 176.870 0.048 0.000 0.984 46 L CA -0.973 53.902 54.840 0.058 0.000 0.819 46 L CB 2.140 44.236 42.059 0.062 0.000 1.330 46 L HN 0.358 nan 8.230 nan 0.000 0.410 47 Q N 2.178 122.011 119.800 0.056 0.000 2.433 47 Q HA 0.504 4.844 4.340 0.000 0.000 0.279 47 Q C -1.369 174.673 176.000 0.070 0.000 1.105 47 Q CA -0.830 55.005 55.803 0.054 0.000 0.815 47 Q CB 2.752 31.522 28.738 0.054 0.000 1.403 47 Q HN 0.653 nan 8.270 nan 0.000 0.435 48 K N 0.542 120.980 120.400 0.063 0.000 2.270 48 K HA 0.439 4.759 4.320 0.000 0.000 0.276 48 K C -0.564 176.094 176.600 0.097 0.000 1.023 48 K CA -0.311 56.021 56.287 0.075 0.000 0.955 48 K CB 0.775 33.304 32.500 0.048 0.000 0.975 48 K HN 0.195 nan 8.250 nan 0.000 0.471 49 V N 4.341 124.334 119.914 0.132 0.000 2.385 49 V HA 0.211 4.331 4.120 0.000 0.000 0.277 49 V C -0.284 175.890 176.094 0.133 0.000 1.012 49 V CA -0.795 61.591 62.300 0.143 0.000 0.832 49 V CB 0.979 32.888 31.823 0.143 0.000 1.028 49 V HN 0.692 nan 8.190 nan 0.000 0.436 50 R N 2.230 122.781 120.500 0.085 0.000 2.490 50 R HA 0.777 5.117 4.340 0.000 0.000 0.278 50 R C -0.674 175.653 176.300 0.045 0.000 1.069 50 R CA -0.304 55.824 56.100 0.047 0.000 1.080 50 R CB 1.952 32.271 30.300 0.033 0.000 1.030 50 R HN 0.439 nan 8.270 nan 0.000 0.491 51 V N 2.437 122.360 119.914 0.015 0.000 3.147 51 V HA 0.242 4.362 4.120 0.000 0.000 0.299 51 V C 0.089 176.187 176.094 0.006 0.000 1.302 51 V CA -0.836 61.465 62.300 0.000 0.000 1.015 51 V CB 2.126 33.889 31.823 -0.101 0.000 1.086 51 V HN 0.748 nan 8.190 nan 0.000 0.437 52 R N 2.482 122.996 120.500 0.024 0.000 2.078 52 R HA 0.166 4.506 4.340 0.000 0.000 0.224 52 R C 0.541 176.848 176.300 0.010 0.000 1.149 52 R CA 1.532 57.644 56.100 0.019 0.000 0.916 52 R CB -0.914 29.406 30.300 0.033 0.000 0.821 52 R HN 1.199 nan 8.270 nan 0.000 0.434 53 V N 1.735 121.659 119.914 0.018 0.000 3.814 53 V HA -0.202 3.918 4.120 0.000 0.000 0.480 53 V C 0.987 177.088 176.094 0.011 0.000 0.682 53 V CA 0.562 62.872 62.300 0.016 0.000 1.959 53 V CB -2.007 29.827 31.823 0.018 0.000 2.372 53 V HN 0.933 nan 8.190 nan 0.000 0.501 54 A N 2.741 125.569 122.820 0.014 0.000 5.684 54 A HA 0.030 4.350 4.320 0.000 0.000 0.306 54 A C 1.341 178.929 177.584 0.006 0.000 1.885 54 A CA 1.711 53.754 52.037 0.010 0.000 0.721 54 A CB -1.413 17.592 19.000 0.007 0.000 1.295 54 A HN 2.733 nan 8.150 nan 0.000 0.386 55 G N -2.153 106.648 108.800 0.002 0.000 2.594 55 G HA2 0.527 4.487 3.960 0.000 0.000 0.243 55 G HA3 0.527 4.487 3.960 0.000 0.000 0.243 55 G C 0.133 175.029 174.900 -0.007 0.000 1.229 55 G CA 1.027 46.126 45.100 -0.002 0.000 0.843 55 G HN 1.551 nan 8.290 nan 0.000 0.578 56 Q N -0.988 118.807 119.800 -0.009 0.000 0.503 56 Q HA -0.152 4.188 4.340 0.000 0.000 0.219 56 Q C -0.169 175.821 176.000 -0.017 0.000 1.105 56 Q CA 1.100 56.894 55.803 -0.015 0.000 0.198 56 Q CB -0.603 28.122 28.738 -0.023 0.000 5.618 56 Q HN 0.854 nan 8.270 nan 0.000 0.294 57 E N -0.062 120.123 120.200 -0.025 0.000 2.405 57 E HA 0.862 5.212 4.350 0.000 0.000 0.249 57 E C -0.104 176.461 176.600 -0.059 0.000 1.028 57 E CA -0.896 55.486 56.400 -0.030 0.000 0.897 57 E CB 1.607 31.293 29.700 -0.023 0.000 1.262 57 E HN 0.471 nan 8.360 nan 0.000 0.442 58 I N 0.857 121.380 120.570 -0.078 0.000 2.744 58 I HA 0.113 4.283 4.170 0.000 0.000 0.285 58 I C -0.810 175.188 176.117 -0.197 0.000 1.530 58 I CA -0.205 60.998 61.300 -0.161 0.000 1.064 58 I CB 1.583 39.471 38.000 -0.188 0.000 1.429 58 I HN 0.735 nan 8.210 nan 0.000 0.425 59 T N 3.084 117.482 114.554 -0.259 0.000 2.880 59 T HA 0.705 5.055 4.350 0.000 0.000 0.279 59 T C -0.683 173.773 174.700 -0.407 0.000 0.990 59 T CA -0.321 61.664 62.100 -0.192 0.000 0.938 59 T CB 1.453 70.257 68.868 -0.105 0.000 1.206 59 T HN 0.398 nan 8.240 nan 0.000 0.573 60 F N -0.253 119.679 119.950 -0.030 0.000 2.881 60 F HA 0.378 4.905 4.527 0.000 0.000 0.348 60 F C 0.161 175.955 175.800 -0.011 0.000 1.240 60 F CA -1.070 56.914 58.000 -0.027 0.000 1.130 60 F CB 1.838 40.813 39.000 -0.041 0.000 1.417 60 F HN 0.521 nan 8.300 nan 0.000 0.585 61 R N 3.085 123.687 120.500 0.170 0.000 4.860 61 R HA 0.326 4.666 4.340 0.000 0.000 0.191 61 R C -0.897 175.474 176.300 0.119 0.000 1.936 61 R CA 0.119 56.284 56.100 0.109 0.000 1.609 61 R CB -0.421 29.917 30.300 0.063 0.000 1.392 61 R HN 0.435 nan 8.270 nan 0.000 0.844 62 V N 0.676 120.671 119.914 0.135 0.000 2.997 62 V HA 0.678 4.798 4.120 0.000 0.000 0.311 62 V C 0.209 176.346 176.094 0.071 0.000 1.066 62 V CA -0.358 61.992 62.300 0.083 0.000 1.039 62 V CB 1.480 33.319 31.823 0.026 0.000 1.081 62 V HN 0.661 nan 8.190 nan 0.000 0.467 63 A N 3.402 126.263 122.820 0.069 0.000 2.313 63 A HA 0.657 4.977 4.320 0.000 0.000 0.261 63 A C 1.266 178.904 177.584 0.091 0.000 1.090 63 A CA 0.307 52.398 52.037 0.089 0.000 0.807 63 A CB 0.551 19.623 19.000 0.120 0.000 1.055 63 A HN 1.594 nan 8.150 nan 0.000 0.492 64 A N 0.312 123.178 122.820 0.076 0.000 2.014 64 A HA 0.043 4.363 4.320 0.000 0.000 0.218 64 A C 2.357 179.964 177.584 0.039 0.000 1.163 64 A CA 1.933 54.003 52.037 0.055 0.000 0.652 64 A CB -0.800 18.225 19.000 0.042 0.000 0.808 64 A HN 1.062 nan 8.150 nan 0.000 0.449 65 S N -0.370 115.359 115.700 0.047 0.000 2.348 65 S HA -0.163 4.307 4.470 0.000 0.000 0.221 65 S C 1.397 175.917 174.600 -0.133 0.000 1.033 65 S CA 1.050 59.221 58.200 -0.047 0.000 1.010 65 S CB -0.522 62.655 63.200 -0.038 0.000 0.891 65 S HN 0.722 nan 8.310 nan 0.000 0.442 66 H N 0.800 119.868 119.070 -0.004 0.000 2.660 66 H HA 0.296 4.852 4.556 0.000 0.000 0.310 66 H C 1.373 176.688 175.328 -0.021 0.000 1.080 66 H CA -0.022 56.016 56.048 -0.018 0.000 1.145 66 H CB -0.140 29.602 29.762 -0.033 0.000 1.432 66 H HN 0.416 nan 8.280 nan 0.000 0.542 67 I N 1.906 122.521 120.570 0.075 0.000 2.179 67 I HA -0.173 3.997 4.170 0.000 0.000 0.242 67 I C -0.207 175.986 176.117 0.126 0.000 1.088 67 I CA 1.042 62.394 61.300 0.087 0.000 1.357 67 I CB -1.093 36.959 38.000 0.087 0.000 1.051 67 I HN 0.227 nan 8.210 nan 0.000 0.409 68 P HA -0.166 nan 4.420 nan 0.000 0.221 68 P C 1.373 178.731 177.300 0.097 0.000 1.150 68 P CA 1.334 64.499 63.100 0.108 0.000 0.800 68 P CB -0.011 31.707 31.700 0.031 0.000 0.787 69 K N 0.500 120.933 120.400 0.055 0.000 2.160 69 K HA -0.099 4.221 4.320 0.000 0.000 0.206 69 K C 1.977 178.552 176.600 -0.042 0.000 1.047 69 K CA 1.113 57.418 56.287 0.029 0.000 0.930 69 K CB -1.272 31.276 32.500 0.081 0.000 0.720 69 K HN -0.085 nan 8.250 nan 0.000 0.450 70 V N -0.189 119.663 119.914 -0.104 0.000 2.261 70 V HA -0.251 3.869 4.120 0.000 0.000 0.246 70 V C 1.814 177.793 176.094 -0.192 0.000 1.047 70 V CA 1.883 64.007 62.300 -0.292 0.000 1.015 70 V CB -0.590 30.954 31.823 -0.465 0.000 0.642 70 V HN 0.273 nan 8.190 nan 0.000 0.446 71 Y N 0.040 120.301 120.300 -0.065 0.000 2.274 71 Y HA -0.171 4.379 4.550 0.000 0.000 0.290 71 Y C 2.717 178.606 175.900 -0.019 0.000 1.145 71 Y CA 1.712 59.797 58.100 -0.024 0.000 1.203 71 Y CB -0.121 38.332 38.460 -0.012 0.000 0.984 71 Y HN 0.232 nan 8.280 nan 0.000 0.533 72 E N 0.806 121.076 120.200 0.115 0.000 2.110 72 E HA -0.220 4.130 4.350 0.000 0.000 0.193 72 E C 2.185 178.801 176.600 0.027 0.000 0.988 72 E CA 1.129 57.566 56.400 0.060 0.000 0.804 72 E CB -0.310 29.414 29.700 0.040 0.000 0.745 72 E HN 0.579 nan 8.360 nan 0.000 0.458 73 L N 0.224 121.443 121.223 -0.008 0.000 2.141 73 L HA -0.100 4.240 4.340 0.000 0.000 0.209 73 L C 2.246 179.111 176.870 -0.008 0.000 1.094 73 L CA 0.778 55.604 54.840 -0.022 0.000 0.763 73 L CB -0.097 41.922 42.059 -0.066 0.000 0.908 73 L HN -0.098 nan 8.230 nan 0.000 0.437 74 V N 0.345 120.249 119.914 -0.015 0.000 2.568 74 V HA -0.261 3.859 4.120 0.000 0.000 0.253 74 V C 2.559 178.670 176.094 0.029 0.000 1.072 74 V CA 1.956 64.258 62.300 0.003 0.000 1.084 74 V CB -0.625 31.187 31.823 -0.017 0.000 0.676 74 V HN 0.520 nan 8.190 nan 0.000 0.469 75 E N 0.369 120.591 120.200 0.038 0.000 2.072 75 E HA -0.141 4.209 4.350 0.000 0.000 0.190 75 E C 2.394 179.009 176.600 0.025 0.000 0.982 75 E CA 0.882 57.304 56.400 0.037 0.000 0.803 75 E CB -0.133 29.591 29.700 0.040 0.000 0.755 75 E HN 0.379 nan 8.360 nan 0.000 0.453 76 R N 0.160 120.672 120.500 0.020 0.000 2.159 76 R HA -0.063 4.277 4.340 0.000 0.000 0.237 76 R C 2.126 178.436 176.300 0.017 0.000 1.131 76 R CA 1.112 57.221 56.100 0.016 0.000 0.982 76 R CB -0.851 29.456 30.300 0.012 0.000 0.868 76 R HN 0.224 nan 8.270 nan 0.000 0.453 77 A N 1.631 124.462 122.820 0.019 0.000 2.015 77 A HA -0.111 4.209 4.320 0.000 0.000 0.219 77 A C 1.935 179.531 177.584 0.019 0.000 1.163 77 A CA 1.019 53.068 52.037 0.021 0.000 0.646 77 A CB -0.143 18.872 19.000 0.025 0.000 0.806 77 A HN 0.045 nan 8.150 nan 0.000 0.448 78 K N -0.233 120.179 120.400 0.020 0.000 2.097 78 K HA -0.117 4.203 4.320 0.000 0.000 0.206 78 K C 1.746 178.354 176.600 0.015 0.000 1.049 78 K CA 1.267 57.565 56.287 0.018 0.000 0.933 78 K CB -0.981 31.531 32.500 0.020 0.000 0.717 78 K HN 0.437 nan 8.250 nan 0.000 0.442 79 G N 1.106 109.915 108.800 0.014 0.000 3.234 79 G HA2 0.134 4.094 3.960 0.000 0.000 0.221 79 G HA3 0.134 4.094 3.960 0.000 0.000 0.221 79 G C 0.308 175.214 174.900 0.010 0.000 1.229 79 G CA -0.007 45.099 45.100 0.011 0.000 0.909 79 G HN 0.042 nan 8.290 nan 0.000 0.510 80 L N -1.194 120.036 121.223 0.011 0.000 2.333 80 L HA 0.584 4.924 4.340 0.000 0.000 0.263 80 L C 0.015 176.890 176.870 0.009 0.000 1.014 80 L CA -1.275 53.571 54.840 0.010 0.000 0.820 80 L CB 2.488 44.554 42.059 0.012 0.000 1.352 80 L HN -0.073 nan 8.230 nan 0.000 0.421 81 R N 2.092 122.597 120.500 0.007 0.000 2.288 81 R HA 0.713 5.053 4.340 0.000 0.000 0.326 81 R C -1.995 174.308 176.300 0.005 0.000 0.959 81 R CA -0.476 55.627 56.100 0.006 0.000 0.834 81 R CB 0.605 30.908 30.300 0.005 0.000 1.157 81 R HN 0.445 nan 8.270 nan 0.000 0.470 82 L N 2.145 123.371 121.223 0.005 0.000 2.472 82 L HA 0.641 4.981 4.340 0.000 0.000 0.260 82 L C -0.643 176.228 176.870 0.001 0.000 0.963 82 L CA -0.730 54.112 54.840 0.003 0.000 0.829 82 L CB 2.064 44.126 42.059 0.004 0.000 1.348 82 L HN 0.746 nan 8.230 nan 0.000 0.408 83 E N 0.615 120.815 120.200 -0.001 0.000 2.421 83 E HA 0.539 4.889 4.350 0.000 0.000 0.278 83 E C -0.949 175.649 176.600 -0.004 0.000 1.141 83 E CA -0.402 55.996 56.400 -0.002 0.000 0.880 83 E CB 1.804 31.504 29.700 -0.001 0.000 1.381 83 E HN 1.290 nan 8.360 nan 0.000 0.436 84 G N 2.142 110.939 108.800 -0.005 0.000 2.883 84 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 84 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 84 G C 0.059 174.954 174.900 -0.008 0.000 0.908 84 G CA 0.168 45.264 45.100 -0.006 0.000 0.978 84 G HN 0.879 nan 8.290 nan 0.000 0.365 85 L N 0.039 121.256 121.223 -0.010 0.000 3.469 85 L HA -0.206 4.134 4.340 0.000 0.000 0.552 85 L C 0.749 177.609 176.870 -0.015 0.000 1.007 85 L CA 1.162 55.994 54.840 -0.013 0.000 1.100 85 L CB -1.061 40.991 42.059 -0.012 0.000 0.965 85 L HN 0.747 nan 8.230 nan 0.000 0.634 86 S N 1.577 117.266 115.700 -0.019 0.000 2.569 86 S HA 0.236 4.706 4.470 0.000 0.000 0.215 86 S C -1.276 173.304 174.600 -0.033 0.000 1.096 86 S CA -0.588 57.598 58.200 -0.022 0.000 1.183 86 S CB 1.074 64.264 63.200 -0.017 0.000 1.324 86 S HN 0.466 nan 8.310 nan 0.000 0.421 87 P HA -0.171 nan 4.420 nan 0.000 0.208 87 P C 1.497 178.755 177.300 -0.071 0.000 1.195 87 P CA 1.220 64.286 63.100 -0.055 0.000 0.927 87 P CB 0.230 31.900 31.700 -0.050 0.000 0.778 88 K N 0.340 120.702 120.400 -0.062 0.000 2.062 88 K HA -0.140 4.180 4.320 0.000 0.000 0.205 88 K C 2.193 178.762 176.600 -0.051 0.000 1.051 88 K CA 1.478 57.725 56.287 -0.067 0.000 0.941 88 K CB -0.205 32.264 32.500 -0.051 0.000 0.719 88 K HN 0.148 nan 8.250 nan 0.000 0.440 89 E N 0.946 121.125 120.200 -0.036 0.000 2.130 89 E HA -0.222 4.128 4.350 0.000 0.000 0.196 89 E C 2.027 178.615 176.600 -0.019 0.000 0.998 89 E CA 0.964 57.350 56.400 -0.023 0.000 0.806 89 E CB -0.292 29.398 29.700 -0.017 0.000 0.738 89 E HN 0.228 nan 8.360 nan 0.000 0.459 90 I N 2.033 122.587 120.570 -0.027 0.000 2.151 90 I HA -0.275 3.895 4.170 0.000 0.000 0.243 90 I C 2.278 178.391 176.117 -0.007 0.000 1.080 90 I CA 1.589 62.879 61.300 -0.018 0.000 1.339 90 I CB -0.819 37.164 38.000 -0.028 0.000 1.039 90 I HN 0.147 nan 8.210 nan 0.000 0.409 91 K N 0.281 120.662 120.400 -0.033 0.000 2.044 91 K HA -0.270 4.050 4.320 0.000 0.000 0.210 91 K C 2.128 178.748 176.600 0.034 0.000 1.049 91 K CA 1.690 57.974 56.287 -0.005 0.000 0.927 91 K CB -0.175 32.279 32.500 -0.078 0.000 0.713 91 K HN 0.052 nan 8.250 nan 0.000 0.443 92 K N 1.568 121.974 120.400 0.010 0.000 1.985 92 K HA -0.141 4.179 4.320 0.000 0.000 0.210 92 K C 1.797 178.409 176.600 0.020 0.000 1.047 92 K CA 1.617 57.913 56.287 0.015 0.000 0.932 92 K CB -0.141 32.361 32.500 0.003 0.000 0.716 92 K HN 0.031 nan 8.250 nan 0.000 0.439 93 E N 0.078 120.287 120.200 0.014 0.000 2.401 93 E HA -0.136 4.214 4.350 0.000 0.000 0.199 93 E C 0.177 176.791 176.600 0.024 0.000 1.023 93 E CA 0.312 56.721 56.400 0.015 0.000 0.859 93 E CB -0.123 29.582 29.700 0.009 0.000 0.780 93 E HN 0.115 nan 8.360 nan 0.000 0.523 94 L N 2.376 123.622 121.223 0.038 0.000 2.583 94 L HA 0.077 4.417 4.340 0.000 0.000 0.239 94 L C 0.168 177.071 176.870 0.055 0.000 1.347 94 L CA 0.109 54.983 54.840 0.057 0.000 1.246 94 L CB -0.875 41.245 42.059 0.101 0.000 1.496 94 L HN -0.008 nan 8.230 nan 0.000 0.413 95 L N 0.000 121.242 121.223 0.032 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 54.852 54.840 0.021 0.000 0.813 95 L CB 0.000 42.066 42.059 0.011 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502