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 1tvx_1_A DATA FIRST_RESID 23 DATA SEQUENCE LRcLcIKTTS GIHPKNIQSL EVIGKGTHcN QVEVIATLKD GRKIcLDPDA DATA SEQUENCE PRIKKIVQKK LAGD 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.874 176.870 0.007 0.000 1.165 23 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 23 L CB 0.000 42.003 42.059 -0.093 0.000 0.961 24 R N 0.912 121.414 120.500 0.002 0.000 3.445 24 R HA 0.014 4.354 4.340 0.000 0.000 0.244 24 R C 0.462 176.784 176.300 0.037 0.000 1.011 24 R CA 0.489 56.619 56.100 0.049 0.000 1.124 24 R CB -0.979 29.343 30.300 0.035 0.000 0.927 24 R HN 0.238 nan 8.270 nan 0.000 0.474 25 c N 0.476 119.098 118.600 0.036 0.000 2.634 25 c HA 0.043 4.613 4.570 0.000 0.000 0.418 25 c C 1.866 175.965 174.090 0.015 0.000 1.373 25 c CA -0.436 55.907 56.329 0.024 0.000 1.756 25 c CB -0.319 42.204 42.510 0.022 0.000 2.589 25 c HN 0.714 nan 8.230 nan 0.000 0.602 26 L N 3.398 124.629 121.223 0.013 0.000 2.202 26 L HA 0.198 4.538 4.340 0.000 0.000 0.205 26 L C 1.153 178.027 176.870 0.007 0.000 1.083 26 L CA 1.474 56.320 54.840 0.008 0.000 0.790 26 L CB -0.042 42.022 42.059 0.008 0.000 0.942 26 L HN 0.741 nan 8.230 nan 0.000 0.452 27 c N 1.552 120.157 118.600 0.008 0.000 2.289 27 c HA 0.271 4.841 4.570 0.000 0.000 0.340 27 c C 1.697 175.791 174.090 0.007 0.000 1.152 27 c CA -0.745 55.588 56.329 0.007 0.000 1.650 27 c CB -0.923 41.591 42.510 0.006 0.000 2.203 27 c HN 0.390 nan 8.230 nan 0.000 0.511 28 I N 1.523 122.096 120.570 0.006 0.000 3.526 28 I HA 0.146 4.316 4.170 0.000 0.000 0.294 28 I C 0.888 177.008 176.117 0.005 0.000 1.229 28 I CA 0.849 62.153 61.300 0.006 0.000 1.408 28 I CB -0.453 37.550 38.000 0.006 0.000 1.127 28 I HN 0.392 nan 8.210 nan 0.000 0.439 29 K N 1.420 121.823 120.400 0.005 0.000 2.292 29 K HA 0.509 4.829 4.320 0.000 0.000 0.257 29 K C -0.077 176.525 176.600 0.004 0.000 0.940 29 K CA -0.252 56.037 56.287 0.004 0.000 0.811 29 K CB 1.731 34.234 32.500 0.004 0.000 1.120 29 K HN 0.168 nan 8.250 nan 0.000 0.428 30 T N -1.930 112.626 114.554 0.004 0.000 2.916 30 T HA 0.708 5.058 4.350 0.000 0.000 0.292 30 T C -0.347 174.356 174.700 0.004 0.000 1.064 30 T CA -0.762 61.340 62.100 0.004 0.000 1.011 30 T CB 1.930 70.800 68.868 0.003 0.000 1.152 30 T HN 0.339 nan 8.240 nan 0.000 0.510 31 T N -0.770 113.787 114.554 0.005 0.000 2.901 31 T HA 0.632 4.982 4.350 0.000 0.000 0.293 31 T C 0.402 175.105 174.700 0.004 0.000 1.084 31 T CA -0.031 62.072 62.100 0.005 0.000 1.008 31 T CB 1.548 70.421 68.868 0.008 0.000 1.170 31 T HN 1.104 nan 8.240 nan 0.000 0.509 32 S N 0.331 116.034 115.700 0.005 0.000 2.893 32 S HA 0.307 4.777 4.470 0.000 0.000 0.258 32 S C 1.240 175.843 174.600 0.004 0.000 1.034 32 S CA 0.240 58.441 58.200 0.002 0.000 1.167 32 S CB 0.324 63.525 63.200 0.001 0.000 1.137 32 S HN 0.883 nan 8.310 nan 0.000 0.650 33 G N 1.303 110.109 108.800 0.010 0.000 3.575 33 G HA2 0.430 4.391 3.960 0.000 0.000 0.273 33 G HA3 0.430 4.391 3.960 0.000 0.000 0.273 33 G C 0.003 174.921 174.900 0.030 0.000 1.053 33 G CA -0.394 44.716 45.100 0.018 0.000 0.803 33 G HN 0.487 nan 8.290 nan 0.000 0.528 34 I N 0.856 121.442 120.570 0.026 0.000 2.634 34 I HA 0.236 4.406 4.170 0.000 0.000 0.284 34 I C 0.280 176.433 176.117 0.059 0.000 1.124 34 I CA -0.805 60.521 61.300 0.043 0.000 1.417 34 I CB 0.636 38.653 38.000 0.027 0.000 1.396 34 I HN 0.124 nan 8.210 nan 0.000 0.571 35 H N 8.852 127.922 119.070 0.001 0.000 2.548 35 H HA 0.294 4.850 4.556 0.000 0.000 0.331 35 H C -1.929 173.399 175.328 0.001 0.000 1.093 35 H CA -1.788 54.260 56.048 0.001 0.000 1.367 35 H CB 1.663 31.426 29.762 0.001 0.000 1.455 35 H HN 0.480 nan 8.280 nan 0.000 0.519 36 P HA -0.147 nan 4.420 nan 0.000 0.222 36 P C 1.276 178.594 177.300 0.031 0.000 1.147 36 P CA 0.769 63.792 63.100 -0.128 0.000 0.790 36 P CB 0.444 32.025 31.700 -0.198 0.000 0.780 37 K N 0.077 120.627 120.400 0.250 0.000 2.211 37 K HA -0.085 4.235 4.320 0.000 0.000 0.204 37 K C 1.544 178.217 176.600 0.123 0.000 1.047 37 K CA 0.870 57.291 56.287 0.224 0.000 0.935 37 K CB -0.487 32.181 32.500 0.280 0.000 0.728 37 K HN 0.225 nan 8.250 nan 0.000 0.452 38 N N 0.301 119.076 118.700 0.124 0.000 2.422 38 N HA 0.016 4.756 4.740 0.000 0.000 0.181 38 N C 0.514 176.049 175.510 0.042 0.000 1.080 38 N CA 0.241 53.331 53.050 0.067 0.000 0.893 38 N CB 0.475 39.000 38.487 0.065 0.000 0.973 38 N HN 0.171 nan 8.380 nan 0.000 0.456 39 I N 1.306 121.897 120.570 0.036 0.000 2.371 39 I HA 0.024 4.194 4.170 0.000 0.000 0.290 39 I C 1.435 177.561 176.117 0.015 0.000 1.028 39 I CA -0.141 61.170 61.300 0.019 0.000 1.345 39 I CB 1.748 39.752 38.000 0.008 0.000 1.407 39 I HN -0.152 nan 8.210 nan 0.000 0.501 40 Q N 4.398 124.205 119.800 0.012 0.000 2.304 40 Q HA 0.086 4.427 4.340 0.000 0.000 0.204 40 Q C 0.095 176.099 176.000 0.006 0.000 0.936 40 Q CA 0.633 56.442 55.803 0.010 0.000 0.878 40 Q CB 0.545 29.288 28.738 0.009 0.000 0.983 40 Q HN 0.815 nan 8.270 nan 0.000 0.516 41 S N -1.673 114.030 115.700 0.005 0.000 2.596 41 S HA 0.713 5.183 4.470 0.000 0.000 0.270 41 S C -1.211 173.390 174.600 0.002 0.000 1.155 41 S CA -1.023 57.178 58.200 0.003 0.000 0.827 41 S CB 1.016 64.218 63.200 0.003 0.000 1.130 41 S HN 0.102 nan 8.310 nan 0.000 0.467 42 L N 0.688 121.911 121.223 0.001 0.000 2.388 42 L HA 0.720 5.060 4.340 0.000 0.000 0.264 42 L C -0.540 176.330 176.870 0.000 0.000 0.998 42 L CA -0.462 54.378 54.840 0.000 0.000 0.817 42 L CB 2.208 44.266 42.059 -0.002 0.000 1.338 42 L HN 0.864 nan 8.230 nan 0.000 0.414 43 E N 0.987 121.187 120.200 0.001 0.000 2.234 43 E HA 0.633 4.983 4.350 0.000 0.000 0.266 43 E C -1.751 174.850 176.600 0.001 0.000 0.877 43 E CA -0.621 55.780 56.400 0.001 0.000 0.758 43 E CB 2.431 32.132 29.700 0.003 0.000 1.170 43 E HN 0.302 nan 8.360 nan 0.000 0.415 44 V N 5.986 125.901 119.914 0.001 0.000 2.409 44 V HA 0.450 4.570 4.120 0.000 0.000 0.291 44 V C -0.345 175.750 176.094 0.002 0.000 1.020 44 V CA -0.574 61.727 62.300 0.001 0.000 0.848 44 V CB 1.185 33.007 31.823 -0.001 0.000 0.990 44 V HN 0.579 nan 8.190 nan 0.000 0.430 45 I N 3.823 124.394 120.570 0.003 0.000 2.436 45 I HA 0.621 4.791 4.170 0.000 0.000 0.289 45 I C 0.964 177.082 176.117 0.003 0.000 1.010 45 I CA -0.415 60.887 61.300 0.004 0.000 1.098 45 I CB 1.858 39.862 38.000 0.006 0.000 1.266 45 I HN 0.673 nan 8.210 nan 0.000 0.434 46 G N 4.772 113.573 108.800 0.002 0.000 2.616 46 G HA2 0.303 4.263 3.960 0.000 0.000 0.268 46 G HA3 0.303 4.263 3.960 0.000 0.000 0.268 46 G C -0.265 174.636 174.900 0.000 0.000 1.213 46 G CA -0.699 44.401 45.100 0.000 0.000 0.926 46 G HN 0.594 nan 8.290 nan 0.000 0.523 47 K N -0.356 120.043 120.400 -0.002 0.000 2.355 47 K HA 0.461 4.781 4.320 0.000 0.000 0.270 47 K C 0.426 177.020 176.600 -0.009 0.000 1.003 47 K CA 0.242 56.526 56.287 -0.004 0.000 0.957 47 K CB 0.923 33.419 32.500 -0.007 0.000 0.939 47 K HN 0.551 nan 8.250 nan 0.000 0.482 48 G N 0.133 108.927 108.800 -0.011 0.000 2.798 48 G HA2 0.174 4.134 3.960 0.000 0.000 0.286 48 G HA3 0.174 4.134 3.960 0.000 0.000 0.286 48 G C 0.524 175.388 174.900 -0.059 0.000 1.389 48 G CA -0.609 44.476 45.100 -0.024 0.000 0.894 48 G HN 0.457 nan 8.290 nan 0.000 0.488 49 T N 0.287 114.771 114.554 -0.117 0.000 2.685 49 T HA -0.147 4.204 4.350 0.000 0.000 0.268 49 T C 1.289 175.758 174.700 -0.386 0.000 1.034 49 T CA 1.615 63.552 62.100 -0.271 0.000 1.149 49 T CB -0.264 68.381 68.868 -0.372 0.000 0.860 49 T HN 0.491 nan 8.240 nan 0.000 0.449 50 H N -1.436 117.634 119.070 -0.000 0.000 2.505 50 H HA 0.491 5.047 4.556 -0.000 0.000 0.286 50 H C -0.246 175.082 175.328 -0.000 0.000 1.072 50 H CA -0.394 55.654 56.048 -0.000 0.000 1.141 50 H CB -0.036 29.726 29.762 -0.000 0.000 1.550 50 H HN 0.229 nan 8.280 nan 0.000 0.547 51 c N 1.632 120.266 118.600 0.056 0.000 2.887 51 c HA 0.184 4.754 4.570 0.000 0.000 0.379 51 c C 0.317 174.415 174.090 0.012 0.000 1.064 51 c CA -0.849 55.503 56.329 0.038 0.000 1.282 51 c CB -0.177 42.357 42.510 0.040 0.000 1.749 51 c HN 0.355 nan 8.230 nan 0.000 0.489 52 N N 3.496 122.201 118.700 0.008 0.000 2.410 52 N HA 0.140 4.880 4.740 0.000 0.000 0.231 52 N C 0.016 175.527 175.510 0.001 0.000 1.172 52 N CA 0.304 53.354 53.050 -0.001 0.000 0.849 52 N CB 0.169 38.654 38.487 -0.003 0.000 1.116 52 N HN 0.926 nan 8.380 nan 0.000 0.485 53 Q N -1.824 117.979 119.800 0.004 0.000 2.416 53 Q HA 0.377 4.717 4.340 0.000 0.000 0.281 53 Q C -1.247 174.755 176.000 0.004 0.000 1.067 53 Q CA -0.894 54.912 55.803 0.004 0.000 0.809 53 Q CB 1.167 29.908 28.738 0.005 0.000 1.418 53 Q HN -0.223 nan 8.270 nan 0.000 0.411 54 V N 1.935 121.850 119.914 0.002 0.000 2.637 54 V HA 0.167 4.287 4.120 0.000 0.000 0.296 54 V C -0.076 176.020 176.094 0.003 0.000 1.046 54 V CA 0.126 62.427 62.300 0.002 0.000 1.066 54 V CB 0.924 32.747 31.823 0.000 0.000 0.968 54 V HN 0.742 nan 8.190 nan 0.000 0.483 55 E N 2.990 123.192 120.200 0.004 0.000 2.199 55 E HA 0.581 4.931 4.350 0.000 0.000 0.269 55 E C -1.494 175.107 176.600 0.003 0.000 0.899 55 E CA -0.652 55.751 56.400 0.005 0.000 0.772 55 E CB 2.531 32.235 29.700 0.007 0.000 1.155 55 E HN 0.413 nan 8.360 nan 0.000 0.408 56 V N 4.904 124.820 119.914 0.003 0.000 2.376 56 V HA 0.318 4.438 4.120 0.000 0.000 0.287 56 V C -0.439 175.656 176.094 0.002 0.000 1.015 56 V CA -0.679 61.621 62.300 0.001 0.000 0.834 56 V CB 1.049 32.872 31.823 -0.000 0.000 1.001 56 V HN 0.572 nan 8.190 nan 0.000 0.428 57 I N 4.246 124.817 120.570 0.003 0.000 2.362 57 I HA 0.688 4.858 4.170 0.000 0.000 0.289 57 I C 0.422 176.541 176.117 0.003 0.000 0.994 57 I CA -0.360 60.942 61.300 0.003 0.000 1.158 57 I CB 1.663 39.666 38.000 0.004 0.000 1.315 57 I HN 0.621 nan 8.210 nan 0.000 0.451 58 A N 4.907 127.729 122.820 0.003 0.000 2.312 58 A HA 0.741 5.061 4.320 0.000 0.000 0.326 58 A C 0.018 177.605 177.584 0.005 0.000 1.172 58 A CA -0.375 51.664 52.037 0.004 0.000 0.821 58 A CB 0.804 19.807 19.000 0.004 0.000 1.166 58 A HN 0.675 nan 8.150 nan 0.000 0.493 59 T N 3.059 117.616 114.554 0.006 0.000 2.771 59 T HA 0.474 4.824 4.350 0.000 0.000 0.281 59 T C -0.121 174.584 174.700 0.008 0.000 0.982 59 T CA -0.201 61.903 62.100 0.006 0.000 0.978 59 T CB 0.447 69.318 68.868 0.005 0.000 0.930 59 T HN 0.384 nan 8.240 nan 0.000 0.447 60 L N 3.026 124.255 121.223 0.010 0.000 2.468 60 L HA 0.395 4.735 4.340 0.000 0.000 0.254 60 L C 1.784 178.661 176.870 0.012 0.000 1.171 60 L CA 0.149 54.996 54.840 0.013 0.000 0.809 60 L CB 0.379 42.446 42.059 0.014 0.000 1.155 60 L HN 0.599 nan 8.230 nan 0.000 0.473 61 K N 0.430 120.839 120.400 0.014 0.000 2.283 61 K HA -0.115 4.205 4.320 0.000 0.000 0.202 61 K C 0.529 177.135 176.600 0.009 0.000 1.048 61 K CA 1.199 57.493 56.287 0.012 0.000 0.948 61 K CB -0.099 32.410 32.500 0.014 0.000 0.742 61 K HN 0.691 nan 8.250 nan 0.000 0.458 62 D N -0.595 119.811 120.400 0.009 0.000 2.325 62 D HA 0.025 4.665 4.640 0.000 0.000 0.225 62 D C 1.111 177.415 176.300 0.006 0.000 1.096 62 D CA 0.653 54.657 54.000 0.006 0.000 0.844 62 D CB 0.283 41.087 40.800 0.006 0.000 0.925 62 D HN 0.255 nan 8.370 nan 0.000 0.513 63 G N 0.352 109.156 108.800 0.006 0.000 2.253 63 G HA2 -0.345 3.615 3.960 0.000 0.000 0.251 63 G HA3 -0.345 3.615 3.960 0.000 0.000 0.251 63 G C 0.545 175.448 174.900 0.005 0.000 0.998 63 G CA 0.084 45.187 45.100 0.005 0.000 0.621 63 G HN 0.524 nan 8.290 nan 0.000 0.524 64 R N 1.247 121.751 120.500 0.006 0.000 2.694 64 R HA 0.625 4.965 4.340 0.000 0.000 0.268 64 R C 0.522 176.825 176.300 0.006 0.000 1.061 64 R CA 0.482 56.585 56.100 0.006 0.000 1.133 64 R CB 0.326 30.629 30.300 0.006 0.000 1.020 64 R HN 0.369 nan 8.270 nan 0.000 0.475 65 K N 3.445 123.849 120.400 0.006 0.000 2.318 65 K HA 0.540 4.861 4.320 0.000 0.000 0.249 65 K C -0.667 175.937 176.600 0.006 0.000 0.942 65 K CA -0.743 55.547 56.287 0.006 0.000 0.808 65 K CB 1.696 34.199 32.500 0.005 0.000 1.189 65 K HN 0.599 nan 8.250 nan 0.000 0.428 66 I N -2.045 118.529 120.570 0.006 0.000 2.827 66 I HA 0.438 4.608 4.170 0.000 0.000 0.298 66 I C -0.830 175.290 176.117 0.005 0.000 1.235 66 I CA -1.104 60.200 61.300 0.006 0.000 1.021 66 I CB 1.771 39.776 38.000 0.008 0.000 1.259 66 I HN 0.469 nan 8.210 nan 0.000 0.427 67 c N 4.932 123.535 118.600 0.005 0.000 2.435 67 c HA 0.640 5.210 4.570 0.000 0.000 0.375 67 c C 0.342 174.434 174.090 0.004 0.000 1.281 67 c CA -0.356 55.976 56.329 0.004 0.000 1.963 67 c CB 0.188 42.701 42.510 0.005 0.000 2.490 67 c HN 0.507 nan 8.230 nan 0.000 0.557 68 L N 2.586 123.811 121.223 0.003 0.000 2.334 68 L HA 0.375 4.715 4.340 0.000 0.000 0.276 68 L C 0.032 176.903 176.870 0.001 0.000 1.014 68 L CA -0.368 54.473 54.840 0.001 0.000 0.815 68 L CB 1.027 43.085 42.059 -0.001 0.000 1.268 68 L HN 0.574 nan 8.230 nan 0.000 0.428 69 D N 4.589 124.989 120.400 0.000 0.000 2.346 69 D HA 0.066 4.706 4.640 0.000 0.000 0.260 69 D C -1.436 174.863 176.300 -0.001 0.000 1.252 69 D CA -1.759 52.241 54.000 0.000 0.000 0.895 69 D CB 1.285 42.086 40.800 0.000 0.000 1.097 69 D HN 0.245 nan 8.370 nan 0.000 0.489 70 P HA -0.082 nan 4.420 nan 0.000 0.223 70 P C 0.270 177.569 177.300 -0.003 0.000 1.151 70 P CA 0.728 63.827 63.100 -0.002 0.000 0.787 70 P CB 0.542 32.242 31.700 -0.001 0.000 0.788 71 D N -0.175 120.224 120.400 -0.002 0.000 2.354 71 D HA 0.111 4.751 4.640 0.000 0.000 0.209 71 D C 0.934 177.232 176.300 -0.003 0.000 1.015 71 D CA 0.188 54.186 54.000 -0.002 0.000 0.867 71 D CB 0.061 40.861 40.800 -0.002 0.000 0.933 71 D HN 0.126 nan 8.370 nan 0.000 0.520 72 A N 1.796 124.615 122.820 -0.003 0.000 2.409 72 A HA 0.304 4.624 4.320 0.000 0.000 0.262 72 A C -1.458 176.122 177.584 -0.005 0.000 1.113 72 A CA -0.983 51.052 52.037 -0.004 0.000 0.790 72 A CB 0.763 19.761 19.000 -0.003 0.000 1.046 72 A HN -0.140 nan 8.150 nan 0.000 0.496 73 P HA -0.178 nan 4.420 nan 0.000 0.216 73 P C 1.416 178.710 177.300 -0.010 0.000 1.150 73 P CA 1.323 64.419 63.100 -0.007 0.000 0.843 73 P CB 0.102 31.798 31.700 -0.006 0.000 0.787 74 R N -0.890 119.604 120.500 -0.010 0.000 2.083 74 R HA -0.126 4.214 4.340 0.000 0.000 0.237 74 R C 2.101 178.390 176.300 -0.019 0.000 1.137 74 R CA 1.291 57.382 56.100 -0.015 0.000 0.951 74 R CB -0.973 29.320 30.300 -0.012 0.000 0.851 74 R HN 0.182 nan 8.270 nan 0.000 0.434 75 I N 1.473 122.034 120.570 -0.015 0.000 2.252 75 I HA -0.227 3.943 4.170 0.000 0.000 0.245 75 I C 1.943 178.050 176.117 -0.016 0.000 1.102 75 I CA 1.523 62.814 61.300 -0.015 0.000 1.385 75 I CB -0.908 37.086 38.000 -0.010 0.000 1.064 75 I HN 0.161 nan 8.210 nan 0.000 0.414 76 K N 1.231 121.623 120.400 -0.013 0.000 2.103 76 K HA -0.228 4.092 4.320 0.000 0.000 0.207 76 K C 2.004 178.594 176.600 -0.016 0.000 1.048 76 K CA 1.843 58.123 56.287 -0.012 0.000 0.930 76 K CB -0.185 32.309 32.500 -0.010 0.000 0.716 76 K HN 0.405 nan 8.250 nan 0.000 0.444 77 K N 1.057 121.445 120.400 -0.020 0.000 2.116 77 K HA -0.031 4.289 4.320 0.000 0.000 0.203 77 K C 1.820 178.401 176.600 -0.033 0.000 1.052 77 K CA 1.144 57.416 56.287 -0.024 0.000 0.952 77 K CB -0.265 32.220 32.500 -0.025 0.000 0.729 77 K HN 0.013 nan 8.250 nan 0.000 0.446 78 I N 1.263 121.810 120.570 -0.039 0.000 2.286 78 I HA -0.244 3.926 4.170 0.000 0.000 0.248 78 I C 2.047 178.143 176.117 -0.036 0.000 1.115 78 I CA 0.892 62.162 61.300 -0.050 0.000 1.392 78 I CB -0.168 37.800 38.000 -0.053 0.000 1.065 78 I HN 0.011 nan 8.210 nan 0.000 0.418 79 V N 0.245 120.143 119.914 -0.025 0.000 2.295 79 V HA -0.272 3.848 4.120 0.000 0.000 0.246 79 V C 2.487 178.571 176.094 -0.017 0.000 1.049 79 V CA 1.609 63.898 62.300 -0.018 0.000 1.024 79 V CB -0.679 31.136 31.823 -0.013 0.000 0.648 79 V HN 0.445 nan 8.190 nan 0.000 0.447 80 Q N 0.106 119.895 119.800 -0.018 0.000 2.170 80 Q HA -0.185 4.155 4.340 0.000 0.000 0.203 80 Q C 2.276 178.265 176.000 -0.017 0.000 0.976 80 Q CA 1.423 57.217 55.803 -0.015 0.000 0.858 80 Q CB -0.297 28.433 28.738 -0.014 0.000 0.907 80 Q HN 0.642 nan 8.270 nan 0.000 0.433 81 K N 0.251 120.637 120.400 -0.024 0.000 2.103 81 K HA -0.057 4.263 4.320 0.000 0.000 0.204 81 K C 2.042 178.629 176.600 -0.022 0.000 1.052 81 K CA 0.496 56.767 56.287 -0.026 0.000 0.945 81 K CB 0.086 32.561 32.500 -0.041 0.000 0.722 81 K HN -0.029 nan 8.250 nan 0.000 0.443 82 K N 1.054 121.440 120.400 -0.022 0.000 2.057 82 K HA -0.123 4.197 4.320 0.000 0.000 0.207 82 K C 2.092 178.686 176.600 -0.010 0.000 1.049 82 K CA 0.908 57.185 56.287 -0.016 0.000 0.931 82 K CB -0.378 32.112 32.500 -0.015 0.000 0.714 82 K HN 0.053 nan 8.250 nan 0.000 0.440 83 L N 0.776 121.993 121.223 -0.010 0.000 2.141 83 L HA -0.064 4.276 4.340 0.000 0.000 0.209 83 L C 1.947 178.814 176.870 -0.006 0.000 1.094 83 L CA 1.609 56.445 54.840 -0.007 0.000 0.763 83 L CB -0.694 41.361 42.059 -0.008 0.000 0.908 83 L HN 0.105 nan 8.230 nan 0.000 0.437 84 A N -1.662 121.154 122.820 -0.008 0.000 2.251 84 A HA 0.444 4.764 4.320 0.000 0.000 0.209 84 A C 1.519 179.100 177.584 -0.005 0.000 1.187 84 A CA 0.588 52.621 52.037 -0.006 0.000 0.823 84 A CB -0.555 18.441 19.000 -0.007 0.000 0.846 84 A HN 0.653 nan 8.150 nan 0.000 0.486 85 G N -0.507 108.291 108.800 -0.005 0.000 2.140 85 G HA2 -0.134 3.826 3.960 0.000 0.000 0.211 85 G HA3 -0.134 3.826 3.960 0.000 0.000 0.211 85 G C -0.490 174.409 174.900 -0.002 0.000 1.013 85 G CA 0.187 45.286 45.100 -0.002 0.000 0.705 85 G HN 0.445 nan 8.290 nan 0.000 0.508 86 D N 0.000 120.396 120.400 -0.007 0.000 6.856 86 D HA 0.000 4.640 4.640 0.000 0.000 0.175 86 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 86 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 86 D HN 0.000 nan 8.370 nan 0.000 0.683