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 1qe6_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKEcRcQcIK TYSKPFHPKF IKELRVIESG PccANTEIIV KLSDGRELcL DATA SEQUENCE DPKENWVQRV VEKFLKRAEN S 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 2 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.585 177.584 0.001 0.000 0.000 2 A CA 0.000 52.038 52.037 0.001 0.000 0.000 2 A CB 0.000 19.000 19.000 0.001 0.000 0.000 3 K N -0.522 119.878 120.400 0.001 0.000 2.225 3 K HA 0.144 4.464 4.320 0.000 0.000 0.204 3 K C 1.145 177.746 176.600 0.001 0.000 1.047 3 K CA 0.957 57.245 56.287 0.001 0.000 0.970 3 K CB 0.010 32.510 32.500 0.001 0.000 0.939 3 K HN 0.690 nan 8.250 nan 0.000 0.472 4 E N 0.018 120.219 120.200 0.001 0.000 2.102 4 E HA -0.046 4.304 4.350 0.000 0.000 0.190 4 E C 0.462 177.062 176.600 0.001 0.000 0.971 4 E CA 0.251 56.652 56.400 0.001 0.000 0.821 4 E CB 0.151 29.852 29.700 0.001 0.000 0.777 4 E HN 0.151 nan 8.360 nan 0.000 0.460 5 c N 3.309 121.910 118.600 0.001 0.000 2.365 5 c HA 0.279 4.849 4.570 0.000 0.000 0.412 5 c C 0.209 174.299 174.090 0.001 0.000 1.023 5 c CA -0.253 56.076 56.329 0.001 0.000 1.287 5 c CB -2.192 40.318 42.510 0.001 0.000 1.675 5 c HN 0.335 nan 8.230 nan 0.000 0.520 6 R N 2.642 123.143 120.500 0.001 0.000 2.741 6 R HA 0.467 4.808 4.340 0.000 0.000 0.276 6 R C -1.165 175.136 176.300 0.001 0.000 1.028 6 R CA -0.680 55.421 56.100 0.001 0.000 0.865 6 R CB -0.526 29.775 30.300 0.001 0.000 1.268 6 R HN 0.297 nan 8.270 nan 0.000 0.475 7 c N 1.622 120.223 118.600 0.001 0.000 2.657 7 c HA 0.101 4.671 4.570 0.000 0.000 0.420 7 c C 1.218 175.310 174.090 0.002 0.000 1.323 7 c CA -0.149 56.181 56.329 0.001 0.000 1.894 7 c CB 0.652 43.163 42.510 0.002 0.000 2.681 7 c HN 0.698 nan 8.230 nan 0.000 0.613 8 Q N 0.592 120.393 119.800 0.002 0.000 2.402 8 Q HA 0.104 4.444 4.340 0.000 0.000 0.206 8 Q C 0.292 176.295 176.000 0.005 0.000 0.919 8 Q CA 0.575 56.380 55.803 0.003 0.000 0.923 8 Q CB 0.178 28.916 28.738 0.001 0.000 1.048 8 Q HN 0.819 nan 8.270 nan 0.000 0.515 9 c N 0.594 119.198 118.600 0.007 0.000 2.351 9 c HA 0.399 4.969 4.570 0.000 0.000 0.326 9 c C 1.597 175.695 174.090 0.015 0.000 1.272 9 c CA -0.762 55.575 56.329 0.013 0.000 1.650 9 c CB 0.413 42.932 42.510 0.016 0.000 2.257 9 c HN 0.287 nan 8.230 nan 0.000 0.505 10 I N 1.923 122.504 120.570 0.018 0.000 3.645 10 I HA 0.154 4.324 4.170 0.000 0.000 0.300 10 I C 0.520 176.652 176.117 0.025 0.000 1.260 10 I CA 0.928 62.239 61.300 0.018 0.000 1.365 10 I CB -0.196 37.814 38.000 0.017 0.000 1.077 10 I HN 0.853 nan 8.210 nan 0.000 0.439 11 K N -1.345 119.076 120.400 0.035 0.000 2.625 11 K HA 0.550 4.871 4.320 0.000 0.000 0.284 11 K C -0.703 175.939 176.600 0.069 0.000 0.984 11 K CA -0.518 55.798 56.287 0.048 0.000 0.865 11 K CB 0.580 33.111 32.500 0.051 0.000 1.468 11 K HN -0.100 nan 8.250 nan 0.000 0.407 12 T N -1.858 112.747 114.554 0.085 0.000 2.932 12 T HA 0.432 4.782 4.350 0.000 0.000 0.289 12 T C -1.114 173.709 174.700 0.206 0.000 1.039 12 T CA -0.745 61.432 62.100 0.128 0.000 1.024 12 T CB 0.830 69.752 68.868 0.089 0.000 1.090 12 T HN 0.519 nan 8.240 nan 0.000 0.496 13 Y N 1.288 121.670 120.300 0.137 0.000 2.404 13 Y HA 0.438 4.988 4.550 0.001 0.000 0.344 13 Y C 1.173 177.256 175.900 0.305 0.000 0.995 13 Y CA -0.190 58.031 58.100 0.201 0.000 1.201 13 Y CB 1.028 39.639 38.460 0.252 0.000 1.151 13 Y HN 0.780 nan 8.280 nan 0.000 0.517 14 S N 4.258 119.932 115.700 -0.043 0.000 2.535 14 S HA 0.134 4.604 4.470 0.000 0.000 0.214 14 S C 0.250 174.800 174.600 -0.083 0.000 0.980 14 S CA -0.075 58.171 58.200 0.077 0.000 0.907 14 S CB -0.067 63.153 63.200 0.034 0.000 0.790 14 S HN 0.422 nan 8.310 nan 0.000 0.510 15 K N 3.219 123.292 120.400 -0.545 0.000 2.285 15 K HA 0.291 4.611 4.320 0.000 0.000 0.286 15 K C -2.921 173.358 176.600 -0.534 0.000 1.072 15 K CA -2.291 53.674 56.287 -0.538 0.000 0.913 15 K CB 0.907 33.061 32.500 -0.577 0.000 1.067 15 K HN 0.058 nan 8.250 nan 0.000 0.479 16 P HA 0.072 nan 4.420 nan 0.000 0.268 16 P C -0.790 176.219 177.300 -0.484 0.000 1.204 16 P CA 0.021 62.164 63.100 -1.595 0.000 0.768 16 P CB 0.246 31.116 31.700 -1.384 0.000 0.842 17 F N -0.861 118.936 119.950 -0.256 0.000 2.643 17 F HA 0.496 5.023 4.527 0.000 0.000 0.314 17 F C -0.488 175.472 175.800 0.267 0.000 1.096 17 F CA -1.385 56.675 58.000 0.099 0.000 0.953 17 F CB 0.888 39.993 39.000 0.175 0.000 1.345 17 F HN 0.256 nan 8.300 nan 0.000 0.468 18 H N 3.673 123.083 119.070 0.567 0.000 2.722 18 H HA 0.235 4.792 4.556 0.000 0.000 0.328 18 H C -1.838 173.781 175.328 0.485 0.000 1.067 18 H CA -1.775 54.508 56.048 0.392 0.000 1.447 18 H CB 1.980 31.904 29.762 0.270 0.000 1.469 18 H HN 0.427 nan 8.280 nan 0.000 0.544 19 P HA -0.183 nan 4.420 nan 0.000 0.224 19 P C 0.990 178.490 177.300 0.332 0.000 1.142 19 P CA 1.191 64.423 63.100 0.220 0.000 0.778 19 P CB 0.006 31.732 31.700 0.044 0.000 0.764 20 K N -0.683 119.981 120.400 0.442 0.000 2.362 20 K HA -0.083 4.237 4.320 0.000 0.000 0.200 20 K C 1.143 177.681 176.600 -0.105 0.000 1.046 20 K CA 1.040 57.391 56.287 0.106 0.000 0.952 20 K CB -0.788 31.607 32.500 -0.176 0.000 0.753 20 K HN 0.080 nan 8.250 nan 0.000 0.466 21 F N 1.698 121.807 119.950 0.265 0.000 2.797 21 F HA 0.317 4.844 4.527 0.000 0.000 0.302 21 F C 0.780 176.620 175.800 0.066 0.000 1.130 21 F CA -0.353 57.714 58.000 0.111 0.000 1.387 21 F CB 0.075 39.078 39.000 0.005 0.000 1.107 21 F HN -0.140 nan 8.300 nan 0.000 0.577 22 I N 1.922 122.645 120.570 0.254 0.000 2.365 22 I HA 0.141 4.311 4.170 0.000 0.000 0.291 22 I C 1.081 177.239 176.117 0.068 0.000 1.004 22 I CA -0.162 61.169 61.300 0.052 0.000 1.311 22 I CB 1.428 39.337 38.000 -0.151 0.000 1.401 22 I HN 0.124 nan 8.210 nan 0.000 0.491 23 K N 4.054 124.452 120.400 -0.003 0.000 2.425 23 K HA 0.373 4.694 4.320 0.000 0.000 0.201 23 K C 0.289 176.969 176.600 0.134 0.000 1.128 23 K CA -0.103 56.276 56.287 0.152 0.000 1.000 23 K CB 1.317 33.879 32.500 0.103 0.000 0.961 23 K HN 0.529 nan 8.250 nan 0.000 0.555 24 E N 1.068 121.197 120.200 -0.119 0.000 2.343 24 E HA 0.348 4.699 4.350 0.000 0.000 0.278 24 E C -2.137 174.306 176.600 -0.261 0.000 0.910 24 E CA -0.831 55.530 56.400 -0.066 0.000 0.757 24 E CB 2.269 31.969 29.700 0.001 0.000 1.218 24 E HN 0.116 nan 8.360 nan 0.000 0.435 25 L N 2.671 123.821 121.223 -0.122 0.000 2.401 25 L HA 0.633 4.973 4.340 0.000 0.000 0.266 25 L C -1.552 175.317 176.870 -0.001 0.000 0.991 25 L CA -0.360 54.412 54.840 -0.113 0.000 0.818 25 L CB 1.851 43.870 42.059 -0.067 0.000 1.321 25 L HN 0.488 nan 8.230 nan 0.000 0.413 26 R N 3.409 123.900 120.500 -0.016 0.000 2.532 26 R HA 0.769 5.110 4.340 0.000 0.000 0.297 26 R C -1.801 174.498 176.300 -0.002 0.000 0.984 26 R CA -0.773 55.327 56.100 0.001 0.000 0.884 26 R CB 2.361 32.658 30.300 -0.005 0.000 1.182 26 R HN 0.529 nan 8.270 nan 0.000 0.442 27 V N 5.748 125.665 119.914 0.006 0.000 2.443 27 V HA 0.462 4.582 4.120 0.000 0.000 0.293 27 V C -0.274 175.820 176.094 -0.001 0.000 1.021 27 V CA -0.624 61.676 62.300 -0.001 0.000 0.848 27 V CB 1.758 33.583 31.823 0.004 0.000 0.998 27 V HN 0.626 nan 8.190 nan 0.000 0.424 28 I N 3.539 124.106 120.570 -0.005 0.000 2.354 28 I HA 0.416 4.586 4.170 0.000 0.000 0.286 28 I C 0.451 176.564 176.117 -0.006 0.000 1.007 28 I CA -0.376 60.922 61.300 -0.004 0.000 1.167 28 I CB 1.441 39.439 38.000 -0.003 0.000 1.320 28 I HN 0.605 nan 8.210 nan 0.000 0.458 29 E N 4.287 124.484 120.200 -0.005 0.000 2.398 29 E HA 0.105 4.456 4.350 0.000 0.000 0.263 29 E C 0.090 176.686 176.600 -0.006 0.000 1.046 29 E CA -0.278 56.118 56.400 -0.007 0.000 0.908 29 E CB 0.976 30.673 29.700 -0.005 0.000 0.963 29 E HN 0.707 nan 8.360 nan 0.000 0.431 30 S N 1.623 117.319 115.700 -0.008 0.000 2.573 30 S HA 0.488 4.958 4.470 0.000 0.000 0.277 30 S C 0.425 175.022 174.600 -0.005 0.000 1.346 30 S CA -0.089 58.107 58.200 -0.007 0.000 1.034 30 S CB 1.402 64.597 63.200 -0.008 0.000 0.879 30 S HN 0.742 nan 8.310 nan 0.000 0.528 31 G N 0.875 109.673 108.800 -0.004 0.000 2.364 31 G HA2 0.438 4.398 3.960 0.000 0.000 0.286 31 G HA3 0.438 4.398 3.960 0.000 0.000 0.286 31 G C -2.685 172.213 174.900 -0.002 0.000 1.241 31 G CA -0.429 44.669 45.100 -0.003 0.000 0.887 31 G HN 0.433 nan 8.290 nan 0.000 0.484 32 P HA 0.009 nan 4.420 nan 0.000 0.217 32 P C 1.553 178.852 177.300 -0.001 0.000 1.148 32 P CA 1.656 64.755 63.100 -0.001 0.000 0.834 32 P CB 0.063 31.763 31.700 -0.001 0.000 0.783 33 c N -3.115 115.484 118.600 -0.001 0.000 2.799 33 c HA 0.373 4.944 4.570 0.000 0.000 0.267 33 c C 1.027 175.116 174.090 -0.001 0.000 1.257 33 c CA -0.319 56.010 56.329 -0.000 0.000 1.702 33 c CB -1.209 41.301 42.510 -0.000 0.000 1.934 33 c HN 0.297 nan 8.230 nan 0.000 0.594 34 c N 0.053 118.652 118.600 -0.001 0.000 2.989 34 c HA 0.562 5.133 4.570 0.000 0.000 0.397 34 c C 1.313 175.401 174.090 -0.003 0.000 1.022 34 c CA -0.068 56.260 56.329 -0.002 0.000 1.232 34 c CB 0.057 42.565 42.510 -0.002 0.000 1.638 34 c HN 0.515 nan 8.230 nan 0.000 0.534 35 A N 4.573 127.391 122.820 -0.003 0.000 2.070 35 A HA 0.029 4.349 4.320 0.000 0.000 0.220 35 A C 0.658 178.239 177.584 -0.005 0.000 1.159 35 A CA 1.460 53.495 52.037 -0.003 0.000 0.656 35 A CB -0.391 18.607 19.000 -0.003 0.000 0.800 35 A HN 0.926 nan 8.150 nan 0.000 0.453 36 N N -2.146 116.551 118.700 -0.006 0.000 2.328 36 N HA 0.448 5.188 4.740 0.000 0.000 0.299 36 N C -0.894 174.609 175.510 -0.011 0.000 1.179 36 N CA -0.486 52.558 53.050 -0.009 0.000 0.793 36 N CB 1.249 39.730 38.487 -0.010 0.000 1.366 36 N HN -0.071 nan 8.380 nan 0.000 0.493 37 T N 1.159 115.704 114.554 -0.015 0.000 2.919 37 T HA 0.122 4.472 4.350 0.000 0.000 0.302 37 T C -0.433 174.255 174.700 -0.020 0.000 1.031 37 T CA 0.151 62.240 62.100 -0.017 0.000 1.127 37 T CB 0.158 69.013 68.868 -0.022 0.000 0.952 37 T HN 0.328 nan 8.240 nan 0.000 0.540 38 E N 2.139 122.328 120.200 -0.017 0.000 2.238 38 E HA 0.512 4.862 4.350 0.000 0.000 0.267 38 E C -0.777 175.811 176.600 -0.021 0.000 0.887 38 E CA -0.654 55.736 56.400 -0.017 0.000 0.769 38 E CB 2.249 31.944 29.700 -0.009 0.000 1.187 38 E HN 0.458 nan 8.360 nan 0.000 0.416 39 I N 3.793 124.347 120.570 -0.026 0.000 2.439 39 I HA 0.362 4.533 4.170 0.000 0.000 0.285 39 I C -0.819 175.286 176.117 -0.020 0.000 1.021 39 I CA -0.484 60.797 61.300 -0.032 0.000 1.091 39 I CB 1.225 39.190 38.000 -0.058 0.000 1.242 39 I HN 0.324 nan 8.210 nan 0.000 0.439 40 I N 7.396 127.955 120.570 -0.019 0.000 2.406 40 I HA 0.452 4.622 4.170 0.000 0.000 0.290 40 I C -0.302 175.794 176.117 -0.034 0.000 0.999 40 I CA -0.942 60.349 61.300 -0.015 0.000 1.124 40 I CB 1.855 39.847 38.000 -0.013 0.000 1.289 40 I HN 0.236 nan 8.210 nan 0.000 0.441 41 V N 2.436 122.331 119.914 -0.030 0.000 2.715 41 V HA 0.601 4.722 4.120 0.000 0.000 0.310 41 V C -0.526 175.525 176.094 -0.071 0.000 1.054 41 V CA -0.902 61.356 62.300 -0.070 0.000 0.928 41 V CB 1.809 33.612 31.823 -0.033 0.000 1.007 41 V HN 0.719 nan 8.190 nan 0.000 0.437 42 K N 3.520 123.863 120.400 -0.095 0.000 2.235 42 K HA 0.661 4.981 4.320 0.000 0.000 0.266 42 K C -0.847 175.707 176.600 -0.076 0.000 0.980 42 K CA -0.671 55.571 56.287 -0.075 0.000 0.849 42 K CB 1.244 33.714 32.500 -0.050 0.000 1.098 42 K HN 0.798 nan 8.250 nan 0.000 0.445 43 L N 2.081 123.252 121.223 -0.087 0.000 2.431 43 L HA 0.238 4.578 4.340 0.000 0.000 0.260 43 L C 1.604 178.462 176.870 -0.020 0.000 1.098 43 L CA -0.551 54.247 54.840 -0.070 0.000 0.800 43 L CB 1.558 43.509 42.059 -0.181 0.000 1.210 43 L HN 0.777 nan 8.230 nan 0.000 0.465 44 S N -1.228 114.497 115.700 0.041 0.000 2.453 44 S HA -0.117 4.354 4.470 0.000 0.000 0.231 44 S C 0.806 175.417 174.600 0.017 0.000 1.005 44 S CA 0.673 58.907 58.200 0.056 0.000 0.949 44 S CB -0.411 62.860 63.200 0.119 0.000 0.774 44 S HN 0.725 nan 8.310 nan 0.000 0.510 45 D N 1.431 121.815 120.400 -0.026 0.000 2.363 45 D HA 0.234 4.875 4.640 0.000 0.000 0.226 45 D C 1.534 177.798 176.300 -0.059 0.000 1.020 45 D CA 0.746 54.711 54.000 -0.058 0.000 0.892 45 D CB -0.730 39.995 40.800 -0.123 0.000 0.900 45 D HN 0.574 nan 8.370 nan 0.000 0.531 46 G N 0.577 109.347 108.800 -0.050 0.000 2.176 46 G HA2 -0.327 3.633 3.960 0.000 0.000 0.253 46 G HA3 -0.327 3.633 3.960 0.000 0.000 0.253 46 G C 0.409 175.271 174.900 -0.063 0.000 0.979 46 G CA -0.257 44.816 45.100 -0.045 0.000 0.641 46 G HN 0.353 nan 8.290 nan 0.000 0.530 47 R N 0.718 121.160 120.500 -0.098 0.000 2.539 47 R HA 0.443 4.783 4.340 0.000 0.000 0.275 47 R C -0.239 175.996 176.300 -0.109 0.000 1.077 47 R CA -0.126 55.904 56.100 -0.116 0.000 1.097 47 R CB 0.529 30.723 30.300 -0.177 0.000 1.018 47 R HN 0.353 nan 8.270 nan 0.000 0.483 48 E N 3.487 123.634 120.200 -0.087 0.000 2.102 48 E HA 0.224 4.574 4.350 0.000 0.000 0.263 48 E C -0.843 175.717 176.600 -0.066 0.000 0.894 48 E CA -0.315 56.045 56.400 -0.067 0.000 0.746 48 E CB 1.141 30.816 29.700 -0.041 0.000 1.129 48 E HN 0.266 nan 8.360 nan 0.000 0.416 49 L N 2.410 123.590 121.223 -0.071 0.000 2.325 49 L HA 0.474 4.814 4.340 0.000 0.000 0.278 49 L C -0.350 176.536 176.870 0.028 0.000 1.023 49 L CA -0.972 53.846 54.840 -0.038 0.000 0.811 49 L CB 1.667 43.666 42.059 -0.100 0.000 1.249 49 L HN 0.503 nan 8.230 nan 0.000 0.431 50 c N 3.840 122.476 118.600 0.061 0.000 2.330 50 c HA 0.610 5.180 4.570 0.000 0.000 0.344 50 c C 0.233 174.383 174.090 0.100 0.000 1.273 50 c CA -0.536 55.828 56.329 0.058 0.000 1.879 50 c CB 0.193 42.731 42.510 0.047 0.000 2.376 50 c HN 0.529 nan 8.230 nan 0.000 0.534 51 L N 2.475 123.726 121.223 0.047 0.000 2.333 51 L HA 0.449 4.789 4.340 0.000 0.000 0.269 51 L C -0.179 176.649 176.870 -0.070 0.000 1.010 51 L CA -0.495 54.348 54.840 0.005 0.000 0.818 51 L CB 1.169 43.175 42.059 -0.087 0.000 1.306 51 L HN 0.502 nan 8.230 nan 0.000 0.430 52 D N 3.407 123.740 120.400 -0.113 0.000 2.338 52 D HA 0.113 4.753 4.640 0.000 0.000 0.255 52 D C -1.563 174.627 176.300 -0.183 0.000 1.237 52 D CA -1.738 52.193 54.000 -0.116 0.000 0.883 52 D CB 1.443 42.190 40.800 -0.088 0.000 1.087 52 D HN 0.222 nan 8.370 nan 0.000 0.485 53 P HA -0.101 nan 4.420 nan 0.000 0.228 53 P C 0.690 177.915 177.300 -0.124 0.000 1.151 53 P CA 0.597 63.619 63.100 -0.130 0.000 0.770 53 P CB 0.458 32.109 31.700 -0.082 0.000 0.786 54 K N -0.087 120.248 120.400 -0.108 0.000 2.393 54 K HA 0.124 4.445 4.320 0.000 0.000 0.193 54 K C 0.621 177.161 176.600 -0.100 0.000 1.026 54 K CA 0.140 56.377 56.287 -0.084 0.000 1.064 54 K CB 0.203 32.671 32.500 -0.052 0.000 0.833 54 K HN 0.367 nan 8.250 nan 0.000 0.521 55 E N 1.081 121.180 120.200 -0.168 0.000 2.229 55 E HA 0.113 4.463 4.350 0.000 0.000 0.283 55 E C 0.395 176.857 176.600 -0.229 0.000 1.030 55 E CA -0.149 56.135 56.400 -0.193 0.000 0.836 55 E CB 0.706 30.217 29.700 -0.315 0.000 1.068 55 E HN 0.133 nan 8.360 nan 0.000 0.401 56 N N 3.607 122.256 118.700 -0.085 0.000 2.061 56 N HA -0.192 4.548 4.740 0.000 0.000 0.193 56 N C 1.641 177.136 175.510 -0.025 0.000 1.030 56 N CA 1.412 54.438 53.050 -0.039 0.000 0.856 56 N CB -0.110 38.394 38.487 0.028 0.000 1.023 56 N HN 0.703 nan 8.380 nan 0.000 0.424 57 W N 1.195 122.467 121.300 -0.047 0.000 2.374 57 W HA -0.075 4.585 4.660 0.000 0.000 0.288 57 W C 1.175 177.635 176.519 -0.098 0.000 1.218 57 W CA 0.408 57.711 57.345 -0.071 0.000 1.245 57 W CB -0.895 28.520 29.460 -0.075 0.000 1.126 57 W HN -0.138 nan 8.180 nan 0.000 0.545 58 V N 2.241 121.580 119.914 -0.957 0.000 2.358 58 V HA -0.313 3.808 4.120 0.000 0.000 0.246 58 V C 2.775 178.626 176.094 -0.406 0.000 1.047 58 V CA 2.476 64.171 62.300 -1.008 0.000 1.035 58 V CB -1.018 30.211 31.823 -0.990 0.000 0.658 58 V HN 0.191 nan 8.190 nan 0.000 0.452 59 Q N -0.402 119.236 119.800 -0.271 0.000 2.124 59 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 59 Q C 2.482 178.436 176.000 -0.077 0.000 0.977 59 Q CA 1.422 57.141 55.803 -0.140 0.000 0.850 59 Q CB -0.197 28.480 28.738 -0.102 0.000 0.901 59 Q HN 0.583 nan 8.270 nan 0.000 0.429 60 R N -0.206 120.263 120.500 -0.052 0.000 2.073 60 R HA -0.060 4.280 4.340 0.000 0.000 0.229 60 R C 2.311 178.609 176.300 -0.004 0.000 1.120 60 R CA 0.991 57.087 56.100 -0.007 0.000 0.967 60 R CB -0.289 30.027 30.300 0.028 0.000 0.862 60 R HN 0.083 nan 8.270 nan 0.000 0.436 61 V N 0.652 120.559 119.914 -0.011 0.000 2.343 61 V HA -0.191 3.929 4.120 0.000 0.000 0.247 61 V C 2.225 178.335 176.094 0.026 0.000 1.051 61 V CA 1.498 63.795 62.300 -0.006 0.000 1.036 61 V CB -0.069 31.738 31.823 -0.026 0.000 0.654 61 V HN 0.128 nan 8.190 nan 0.000 0.451 62 V N -0.358 119.551 119.914 -0.008 0.000 2.548 62 V HA -0.157 3.964 4.120 0.000 0.000 0.249 62 V C 2.498 178.659 176.094 0.111 0.000 1.055 62 V CA 1.822 64.156 62.300 0.057 0.000 1.065 62 V CB -0.426 31.391 31.823 -0.009 0.000 0.681 62 V HN 0.546 nan 8.190 nan 0.000 0.462 63 E N 0.827 121.055 120.200 0.048 0.000 2.072 63 E HA -0.188 4.163 4.350 0.000 0.000 0.191 63 E C 2.140 178.763 176.600 0.038 0.000 0.985 63 E CA 1.435 57.856 56.400 0.035 0.000 0.801 63 E CB -0.176 29.529 29.700 0.008 0.000 0.750 63 E HN 0.453 nan 8.360 nan 0.000 0.452 64 K N -0.793 119.633 120.400 0.043 0.000 2.057 64 K HA -0.066 4.255 4.320 0.000 0.000 0.206 64 K C 1.974 178.607 176.600 0.055 0.000 1.050 64 K CA 1.250 57.554 56.287 0.027 0.000 0.935 64 K CB -0.435 32.063 32.500 -0.004 0.000 0.715 64 K HN 0.166 nan 8.250 nan 0.000 0.439 65 F N 0.831 120.777 119.950 -0.007 0.000 2.134 65 F HA -0.165 4.362 4.527 0.000 0.000 0.299 65 F C 1.752 177.560 175.800 0.013 0.000 1.097 65 F CA 0.982 58.991 58.000 0.016 0.000 1.264 65 F CB -0.359 38.664 39.000 0.039 0.000 1.001 65 F HN -0.032 nan 8.300 nan 0.000 0.479 66 L N 1.080 122.249 121.223 -0.089 0.000 2.042 66 L HA -0.186 4.154 4.340 0.000 0.000 0.210 66 L C 2.256 179.004 176.870 -0.204 0.000 1.076 66 L CA 1.875 56.611 54.840 -0.172 0.000 0.749 66 L CB -0.927 41.142 42.059 0.017 0.000 0.893 66 L HN -0.031 nan 8.230 nan 0.000 0.432 67 K N -0.374 119.951 120.400 -0.124 0.000 2.097 67 K HA -0.149 4.171 4.320 0.000 0.000 0.205 67 K C 2.299 178.822 176.600 -0.129 0.000 1.050 67 K CA 1.316 57.544 56.287 -0.098 0.000 0.938 67 K CB -0.335 32.133 32.500 -0.053 0.000 0.718 67 K HN 0.398 nan 8.250 nan 0.000 0.442 68 R N 0.539 120.938 120.500 -0.168 0.000 2.066 68 R HA -0.050 4.290 4.340 0.000 0.000 0.232 68 R C 2.110 178.278 176.300 -0.220 0.000 1.131 68 R CA 1.344 57.349 56.100 -0.158 0.000 0.955 68 R CB -0.167 30.057 30.300 -0.126 0.000 0.851 68 R HN 0.106 nan 8.270 nan 0.000 0.432 69 A N 0.970 123.547 122.820 -0.406 0.000 1.933 69 A HA -0.159 4.161 4.320 0.000 0.000 0.218 69 A C 1.791 179.251 177.584 -0.206 0.000 1.175 69 A CA 1.510 53.319 52.037 -0.380 0.000 0.628 69 A CB -0.370 18.238 19.000 -0.654 0.000 0.814 69 A HN 0.507 nan 8.150 nan 0.000 0.444 70 E N -0.245 119.847 120.200 -0.180 0.000 2.409 70 E HA -0.106 4.245 4.350 0.000 0.000 0.198 70 E C 0.691 177.244 176.600 -0.078 0.000 1.024 70 E CA 0.588 56.925 56.400 -0.105 0.000 0.861 70 E CB -0.037 29.611 29.700 -0.086 0.000 0.788 70 E HN 0.518 nan 8.360 nan 0.000 0.521 71 N N -0.563 118.086 118.700 -0.085 0.000 2.280 71 N HA 0.078 4.819 4.740 0.000 0.000 0.192 71 N C -0.372 175.108 175.510 -0.050 0.000 1.109 71 N CA 0.181 53.196 53.050 -0.058 0.000 0.855 71 N CB 0.872 39.327 38.487 -0.054 0.000 0.974 71 N HN -0.129 nan 8.380 nan 0.000 0.482 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