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 2vxa_1_F DATA FIRST_RESID 3 DATA SEQUENCE DHVYKIVELT GSSPNGIEEA VNNAIARAGE TLRHLRWFEV VDTRGHIEGG DATA SEQUENCE RVNHWQVTVK VGFTLEG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.151 176.300 -0.248 0.000 2.045 3 D CA 0.000 53.812 54.000 -0.313 0.000 0.868 3 D CB 0.000 40.414 40.800 -0.644 0.000 0.688 4 H N -0.599 118.431 119.070 -0.066 0.000 2.690 4 H HA 0.653 5.209 4.556 -0.000 0.000 0.365 4 H C -0.135 175.049 175.328 -0.241 0.000 1.142 4 H CA -0.662 55.270 56.048 -0.194 0.000 1.417 4 H CB 1.059 30.641 29.762 -0.301 0.000 1.446 4 H HN 0.474 nan 8.280 nan 0.000 0.599 5 V N 2.139 121.905 119.914 -0.246 0.000 2.656 5 V HA 0.289 4.409 4.120 -0.000 0.000 0.307 5 V C -1.083 174.780 176.094 -0.384 0.000 1.051 5 V CA -0.859 61.325 62.300 -0.193 0.000 0.893 5 V CB 0.849 32.626 31.823 -0.077 0.000 0.999 5 V HN 0.674 nan 8.190 nan 0.000 0.426 6 Y N 2.124 122.427 120.300 0.005 0.000 2.468 6 Y HA 0.651 5.201 4.550 -0.000 0.000 0.342 6 Y C 0.101 175.856 175.900 -0.243 0.000 1.021 6 Y CA -0.942 57.105 58.100 -0.088 0.000 1.079 6 Y CB 1.798 40.320 38.460 0.103 0.000 1.226 6 Y HN 0.479 nan 8.280 nan 0.000 0.460 7 K N 2.452 122.568 120.400 -0.474 0.000 2.164 7 K HA 0.695 5.014 4.320 -0.000 0.000 0.258 7 K C -1.514 174.734 176.600 -0.587 0.000 0.951 7 K CA -0.491 55.449 56.287 -0.578 0.000 0.844 7 K CB 0.947 32.990 32.500 -0.762 0.000 1.099 7 K HN 0.711 nan 8.250 nan 0.000 0.435 8 I N 5.227 125.657 120.570 -0.232 0.000 2.382 8 I HA 0.207 4.377 4.170 -0.000 0.000 0.285 8 I C -0.360 175.760 176.117 0.004 0.000 1.007 8 I CA -1.128 60.094 61.300 -0.129 0.000 1.142 8 I CB 1.603 39.559 38.000 -0.073 0.000 1.289 8 I HN 0.329 nan 8.210 nan 0.000 0.453 9 V N 2.052 122.028 119.914 0.103 0.000 2.612 9 V HA 0.548 4.668 4.120 -0.000 0.000 0.301 9 V C -0.253 175.873 176.094 0.052 0.000 1.046 9 V CA -0.681 61.683 62.300 0.106 0.000 0.946 9 V CB 1.841 33.764 31.823 0.166 0.000 1.003 9 V HN 0.785 nan 8.190 nan 0.000 0.459 10 E N 2.567 122.791 120.200 0.041 0.000 2.134 10 E HA 0.691 5.041 4.350 -0.000 0.000 0.278 10 E C -1.352 175.260 176.600 0.019 0.000 0.959 10 E CA -0.544 55.875 56.400 0.030 0.000 0.783 10 E CB 1.324 31.042 29.700 0.031 0.000 1.095 10 E HN 0.765 nan 8.360 nan 0.000 0.399 11 L N 2.584 123.814 121.223 0.011 0.000 2.371 11 L HA 0.523 4.862 4.340 -0.000 0.000 0.262 11 L C -0.276 176.593 176.870 -0.001 0.000 1.006 11 L CA -0.937 53.900 54.840 -0.004 0.000 0.818 11 L CB 2.371 44.416 42.059 -0.024 0.000 1.354 11 L HN 0.420 nan 8.230 nan 0.000 0.415 12 T N 0.318 114.869 114.554 -0.005 0.000 2.815 12 T HA 0.681 5.031 4.350 -0.000 0.000 0.289 12 T C -0.185 174.511 174.700 -0.007 0.000 1.000 12 T CA -0.421 61.680 62.100 0.003 0.000 0.958 12 T CB 1.005 69.881 68.868 0.014 0.000 0.944 12 T HN 0.737 nan 8.240 nan 0.000 0.442 13 G N 2.349 111.146 108.800 -0.005 0.000 2.412 13 G HA2 0.562 4.522 3.960 -0.000 0.000 0.318 13 G HA3 0.562 4.522 3.960 -0.000 0.000 0.318 13 G C -0.776 174.141 174.900 0.028 0.000 1.146 13 G CA -0.538 44.558 45.100 -0.008 0.000 0.882 13 G HN 0.780 nan 8.290 nan 0.000 0.501 14 S N -0.905 114.814 115.700 0.032 0.000 2.542 14 S HA 0.791 5.260 4.470 -0.000 0.000 0.293 14 S C -0.574 174.094 174.600 0.113 0.000 1.089 14 S CA -0.465 57.782 58.200 0.078 0.000 0.961 14 S CB 1.744 64.954 63.200 0.017 0.000 1.062 14 S HN 1.164 nan 8.310 nan 0.000 0.483 15 S N 2.988 118.810 115.700 0.203 0.000 2.542 15 S HA 0.533 5.003 4.470 -0.000 0.000 0.276 15 S C -2.666 172.114 174.600 0.299 0.000 1.148 15 S CA -1.020 57.296 58.200 0.194 0.000 0.886 15 S CB 1.845 65.111 63.200 0.110 0.000 1.109 15 S HN 0.481 nan 8.310 nan 0.000 0.458 16 P HA 0.147 nan 4.420 nan 0.000 0.245 16 P C 0.349 177.803 177.300 0.256 0.000 1.212 16 P CA 0.466 63.684 63.100 0.197 0.000 0.774 16 P CB 0.015 31.758 31.700 0.072 0.000 0.999 17 N N -0.511 118.297 118.700 0.179 0.000 2.414 17 N HA 0.168 4.908 4.740 -0.000 0.000 0.177 17 N C 1.225 176.635 175.510 -0.168 0.000 1.062 17 N CA 1.095 54.176 53.050 0.051 0.000 0.890 17 N CB 0.996 39.483 38.487 -0.001 0.000 1.070 17 N HN 0.199 nan 8.380 nan 0.000 0.454 18 G N -0.140 108.439 108.800 -0.368 0.000 2.345 18 G HA2 0.109 4.068 3.960 -0.000 0.000 0.285 18 G HA3 0.109 4.068 3.960 -0.000 0.000 0.285 18 G C 0.270 174.835 174.900 -0.558 0.000 1.297 18 G CA -0.601 43.932 45.100 -0.945 0.000 0.875 18 G HN -0.032 nan 8.290 nan 0.000 0.506 19 I N 0.305 120.544 120.570 -0.552 0.000 2.193 19 I HA -0.006 4.164 4.170 -0.000 0.000 0.240 19 I C 2.666 178.702 176.117 -0.135 0.000 1.084 19 I CA 1.622 62.773 61.300 -0.247 0.000 1.365 19 I CB -0.248 37.633 38.000 -0.198 0.000 1.064 19 I HN 0.634 nan 8.210 nan 0.000 0.410 20 E N 0.846 120.963 120.200 -0.139 0.000 2.118 20 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 20 E C 2.022 178.568 176.600 -0.091 0.000 0.992 20 E CA 1.348 57.693 56.400 -0.091 0.000 0.804 20 E CB -0.123 29.532 29.700 -0.075 0.000 0.741 20 E HN 0.433 nan 8.360 nan 0.000 0.458 21 E N 0.385 120.528 120.200 -0.096 0.000 2.047 21 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 21 E C 1.978 178.550 176.600 -0.047 0.000 0.987 21 E CA 1.160 57.521 56.400 -0.065 0.000 0.799 21 E CB -0.431 29.236 29.700 -0.055 0.000 0.752 21 E HN 0.295 nan 8.360 nan 0.000 0.449 22 A N 0.919 123.721 122.820 -0.029 0.000 1.892 22 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 22 A C 2.504 180.061 177.584 -0.045 0.000 1.188 22 A CA 2.095 54.135 52.037 0.004 0.000 0.631 22 A CB -1.116 17.924 19.000 0.068 0.000 0.822 22 A HN 0.257 nan 8.150 nan 0.000 0.447 23 V N -0.087 119.774 119.914 -0.088 0.000 2.379 23 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 23 V C 1.768 177.734 176.094 -0.213 0.000 1.044 23 V CA 2.635 64.828 62.300 -0.178 0.000 1.036 23 V CB -1.143 30.516 31.823 -0.272 0.000 0.664 23 V HN 0.638 nan 8.190 nan 0.000 0.453 24 N N 1.094 119.694 118.700 -0.165 0.000 2.104 24 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 24 N C 1.704 177.152 175.510 -0.104 0.000 1.024 24 N CA 2.112 55.080 53.050 -0.136 0.000 0.853 24 N CB -0.393 38.039 38.487 -0.092 0.000 1.008 24 N HN 0.706 nan 8.380 nan 0.000 0.424 25 N N 0.339 118.993 118.700 -0.077 0.000 2.104 25 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 25 N C 1.799 177.265 175.510 -0.072 0.000 1.024 25 N CA 0.977 53.992 53.050 -0.059 0.000 0.853 25 N CB -0.124 38.343 38.487 -0.032 0.000 1.008 25 N HN 0.248 nan 8.380 nan 0.000 0.424 26 A N 1.122 123.890 122.820 -0.087 0.000 1.902 26 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 26 A C 2.134 179.650 177.584 -0.112 0.000 1.181 26 A CA 1.046 53.028 52.037 -0.091 0.000 0.623 26 A CB -0.531 18.413 19.000 -0.093 0.000 0.818 26 A HN 0.186 nan 8.150 nan 0.000 0.443 27 I N -0.422 120.060 120.570 -0.148 0.000 2.353 27 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 27 I C 2.929 178.982 176.117 -0.107 0.000 1.119 27 I CA 0.815 62.028 61.300 -0.144 0.000 1.417 27 I CB -0.230 37.652 38.000 -0.197 0.000 1.078 27 I HN 0.351 nan 8.210 nan 0.000 0.421 28 A N 0.686 123.451 122.820 -0.093 0.000 1.865 28 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 28 A C 2.416 179.954 177.584 -0.077 0.000 1.191 28 A CA 1.553 53.546 52.037 -0.074 0.000 0.623 28 A CB -0.595 18.368 19.000 -0.061 0.000 0.826 28 A HN 0.235 nan 8.150 nan 0.000 0.444 29 R N -0.677 119.777 120.500 -0.075 0.000 2.152 29 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 29 R C 2.332 178.575 176.300 -0.094 0.000 1.117 29 R CA 1.245 57.300 56.100 -0.074 0.000 0.981 29 R CB -0.576 29.686 30.300 -0.063 0.000 0.870 29 R HN 0.558 nan 8.270 nan 0.000 0.451 30 A N -0.092 122.662 122.820 -0.110 0.000 1.929 30 A HA -0.015 4.304 4.320 -0.000 0.000 0.216 30 A C 2.315 179.796 177.584 -0.173 0.000 1.176 30 A CA 1.490 53.437 52.037 -0.150 0.000 0.628 30 A CB -0.735 18.174 19.000 -0.151 0.000 0.816 30 A HN 0.419 nan 8.150 nan 0.000 0.444 31 G N -0.229 108.490 108.800 -0.135 0.000 2.422 31 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 31 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 31 G C 1.367 176.195 174.900 -0.119 0.000 1.146 31 G CA 0.999 46.024 45.100 -0.125 0.000 0.769 31 G HN 0.654 nan 8.290 nan 0.000 0.547 32 E N -0.679 119.460 120.200 -0.101 0.000 2.085 32 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 32 E C 2.492 179.032 176.600 -0.100 0.000 0.994 32 E CA 1.541 57.889 56.400 -0.087 0.000 0.801 32 E CB -0.113 29.545 29.700 -0.072 0.000 0.743 32 E HN 0.448 nan 8.360 nan 0.000 0.453 33 T N -0.586 113.894 114.554 -0.123 0.000 3.034 33 T HA 0.079 4.429 4.350 -0.000 0.000 0.248 33 T C 0.436 175.030 174.700 -0.177 0.000 1.040 33 T CA -0.152 61.872 62.100 -0.127 0.000 1.107 33 T CB 0.264 69.065 68.868 -0.111 0.000 0.932 33 T HN -0.179 nan 8.240 nan 0.000 0.474 34 L N 2.366 123.433 121.223 -0.261 0.000 2.335 34 L HA 0.680 5.020 4.340 -0.000 0.000 0.268 34 L C 0.241 176.924 176.870 -0.310 0.000 1.016 34 L CA -0.808 53.797 54.840 -0.392 0.000 0.805 34 L CB 1.392 42.969 42.059 -0.803 0.000 1.311 34 L HN 0.377 nan 8.230 nan 0.000 0.456 35 R N -0.672 119.649 120.500 -0.299 0.000 2.673 35 R HA 0.487 4.827 4.340 -0.000 0.000 0.281 35 R C -1.058 175.152 176.300 -0.151 0.000 0.991 35 R CA -0.721 55.196 56.100 -0.305 0.000 0.896 35 R CB 1.104 31.163 30.300 -0.402 0.000 1.201 35 R HN 0.730 nan 8.270 nan 0.000 0.457 36 H N 0.592 119.700 119.070 0.064 0.000 2.944 36 H HA -0.100 4.456 4.556 -0.000 0.000 0.313 36 H C -0.595 174.851 175.328 0.197 0.000 1.293 36 H CA 0.323 56.452 56.048 0.134 0.000 1.173 36 H CB -1.409 28.450 29.762 0.161 0.000 1.420 36 H HN 0.442 nan 8.280 nan 0.000 0.432 37 L N 0.756 122.089 121.223 0.183 0.000 2.477 37 L HA 0.075 4.414 4.340 -0.000 0.000 0.272 37 L C 1.563 178.562 176.870 0.214 0.000 1.157 37 L CA 0.225 55.169 54.840 0.172 0.000 0.889 37 L CB 0.529 42.622 42.059 0.056 0.000 1.158 37 L HN 0.377 nan 8.230 nan 0.000 0.473 38 R N 3.034 123.686 120.500 0.254 0.000 2.098 38 R HA 0.169 4.509 4.340 -0.000 0.000 0.203 38 R C -0.202 176.328 176.300 0.384 0.000 1.166 38 R CA 0.589 56.892 56.100 0.338 0.000 1.090 38 R CB 0.329 30.926 30.300 0.495 0.000 0.992 38 R HN 0.766 nan 8.270 nan 0.000 0.477 39 W N 0.503 121.865 121.300 0.102 0.000 3.062 39 W HA 0.615 5.275 4.660 -0.000 0.000 0.336 39 W C -1.349 175.268 176.519 0.163 0.000 1.224 39 W CA -1.501 55.881 57.345 0.062 0.000 1.159 39 W CB 0.517 29.933 29.460 -0.075 0.000 1.454 39 W HN -0.062 nan 8.180 nan 0.000 0.569 40 F N -0.025 119.966 119.950 0.068 0.000 2.629 40 F HA 0.787 5.314 4.527 -0.000 0.000 0.316 40 F C -1.297 174.585 175.800 0.137 0.000 1.081 40 F CA -1.533 56.439 58.000 -0.047 0.000 0.954 40 F CB 2.286 41.267 39.000 -0.031 0.000 1.337 40 F HN 0.596 nan 8.300 nan 0.000 0.474 41 E N 1.625 121.941 120.200 0.194 0.000 2.278 41 E HA 0.494 4.843 4.350 -0.000 0.000 0.272 41 E C -1.863 174.884 176.600 0.245 0.000 0.890 41 E CA -0.950 55.525 56.400 0.126 0.000 0.770 41 E CB 2.665 32.444 29.700 0.132 0.000 1.212 41 E HN 0.699 nan 8.360 nan 0.000 0.415 42 V N 5.070 125.122 119.914 0.230 0.000 2.470 42 V HA -0.001 4.119 4.120 -0.000 0.000 0.276 42 V C 1.209 177.377 176.094 0.123 0.000 1.040 42 V CA 0.243 62.662 62.300 0.199 0.000 1.008 42 V CB 1.048 32.983 31.823 0.186 0.000 0.990 42 V HN 0.692 nan 8.190 nan 0.000 0.477 43 V N 2.722 122.700 119.914 0.106 0.000 3.354 43 V HA 0.301 4.420 4.120 -0.000 0.000 0.258 43 V C 0.286 176.423 176.094 0.071 0.000 1.159 43 V CA 1.371 63.718 62.300 0.079 0.000 1.125 43 V CB 0.157 32.021 31.823 0.068 0.000 0.774 43 V HN 0.996 nan 8.190 nan 0.000 0.464 44 D N -1.341 119.106 120.400 0.078 0.000 2.721 44 D HA 0.329 4.968 4.640 -0.000 0.000 0.221 44 D C -1.157 175.196 176.300 0.088 0.000 1.208 44 D CA -0.041 54.003 54.000 0.073 0.000 0.755 44 D CB 1.501 42.337 40.800 0.060 0.000 1.732 44 D HN 0.119 nan 8.370 nan 0.000 0.490 45 T N 3.526 118.138 114.554 0.097 0.000 2.809 45 T HA 0.734 5.084 4.350 -0.000 0.000 0.284 45 T C -0.160 174.611 174.700 0.118 0.000 0.992 45 T CA -0.672 61.508 62.100 0.134 0.000 0.957 45 T CB 1.164 70.135 68.868 0.173 0.000 0.942 45 T HN 0.304 nan 8.240 nan 0.000 0.439 46 R N 0.988 121.555 120.500 0.113 0.000 2.987 46 R HA 0.922 5.262 4.340 -0.000 0.000 0.248 46 R C -0.368 175.951 176.300 0.032 0.000 1.264 46 R CA -1.299 54.837 56.100 0.060 0.000 1.026 46 R CB 1.882 32.209 30.300 0.044 0.000 1.286 46 R HN 0.775 nan 8.270 nan 0.000 0.483 47 G N -0.688 108.091 108.800 -0.036 0.000 2.579 47 G HA2 0.185 4.145 3.960 -0.000 0.000 0.292 47 G HA3 0.185 4.145 3.960 -0.000 0.000 0.292 47 G C -2.116 172.753 174.900 -0.053 0.000 1.484 47 G CA -0.535 44.503 45.100 -0.103 0.000 0.813 47 G HN 0.472 nan 8.290 nan 0.000 0.515 48 H N 0.402 119.418 119.070 -0.090 0.000 2.467 48 H HA 0.599 5.155 4.556 -0.000 0.000 0.331 48 H C -0.549 174.713 175.328 -0.109 0.000 1.120 48 H CA -0.183 55.840 56.048 -0.042 0.000 1.270 48 H CB 1.421 31.239 29.762 0.094 0.000 1.466 48 H HN 0.296 nan 8.280 nan 0.000 0.504 49 I N 3.764 123.996 120.570 -0.562 0.000 2.378 49 I HA 0.137 4.306 4.170 -0.000 0.000 0.291 49 I C -0.403 175.527 176.117 -0.310 0.000 0.992 49 I CA -0.475 60.616 61.300 -0.349 0.000 1.154 49 I CB 1.819 39.658 38.000 -0.269 0.000 1.315 49 I HN 0.507 nan 8.210 nan 0.000 0.448 50 E N 4.268 124.396 120.200 -0.119 0.000 2.256 50 E HA 0.644 4.994 4.350 -0.000 0.000 0.268 50 E C 0.250 176.826 176.600 -0.040 0.000 0.877 50 E CA 0.274 56.658 56.400 -0.026 0.000 0.757 50 E CB 1.736 31.466 29.700 0.051 0.000 1.183 50 E HN 0.750 nan 8.360 nan 0.000 0.418 51 G N 3.221 112.004 108.800 -0.029 0.000 2.561 51 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.289 51 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.289 51 G C 0.599 175.470 174.900 -0.047 0.000 1.169 51 G CA 0.021 45.103 45.100 -0.030 0.000 0.980 51 G HN 1.120 nan 8.290 nan 0.000 0.550 52 G N 0.450 109.223 108.800 -0.044 0.000 4.222 52 G HA2 0.630 4.590 3.960 -0.000 0.000 0.301 52 G HA3 0.630 4.590 3.960 -0.000 0.000 0.301 52 G C 0.269 175.135 174.900 -0.057 0.000 1.171 52 G CA 0.718 45.787 45.100 -0.051 0.000 0.937 52 G HN 0.947 nan 8.290 nan 0.000 0.557 53 R N -1.156 119.302 120.500 -0.070 0.000 2.771 53 R HA 0.626 4.966 4.340 -0.000 0.000 0.274 53 R C -1.155 175.070 176.300 -0.124 0.000 0.987 53 R CA -0.951 55.104 56.100 -0.076 0.000 0.908 53 R CB 1.712 31.986 30.300 -0.043 0.000 1.213 53 R HN -0.135 nan 8.270 nan 0.000 0.468 54 V N 3.086 122.899 119.914 -0.167 0.000 2.479 54 V HA -0.016 4.104 4.120 -0.000 0.000 0.281 54 V C 0.696 176.659 176.094 -0.218 0.000 1.031 54 V CA -0.078 62.046 62.300 -0.293 0.000 1.038 54 V CB 0.377 31.857 31.823 -0.571 0.000 0.981 54 V HN 1.001 nan 8.190 nan 0.000 0.478 55 N N 3.676 122.246 118.700 -0.216 0.000 2.294 55 N HA 0.021 4.760 4.740 -0.000 0.000 0.186 55 N C 0.154 175.371 175.510 -0.489 0.000 1.107 55 N CA 0.069 52.946 53.050 -0.288 0.000 0.884 55 N CB 0.425 38.746 38.487 -0.276 0.000 1.030 55 N HN 0.774 nan 8.380 nan 0.000 0.482 56 H N -0.978 118.059 119.070 -0.055 0.000 2.840 56 H HA 0.332 4.888 4.556 -0.001 0.000 0.340 56 H C -1.440 173.824 175.328 -0.107 0.000 1.004 56 H CA -0.714 55.331 56.048 -0.005 0.000 1.288 56 H CB 0.743 30.519 29.762 0.023 0.000 1.607 56 H HN 0.043 nan 8.280 nan 0.000 0.522 57 W N 2.828 124.210 121.300 0.137 0.000 2.322 57 W HA 0.385 5.045 4.660 -0.001 0.000 0.307 57 W C -0.335 176.230 176.519 0.076 0.000 1.220 57 W CA -0.485 56.911 57.345 0.086 0.000 1.210 57 W CB 0.912 30.403 29.460 0.051 0.000 1.223 57 W HN 0.474 nan 8.180 nan 0.000 0.511 58 Q N 2.528 122.483 119.800 0.259 0.000 2.363 58 Q HA 0.454 4.794 4.340 -0.000 0.000 0.265 58 Q C -1.011 175.074 176.000 0.142 0.000 1.032 58 Q CA -0.672 55.222 55.803 0.153 0.000 0.746 58 Q CB 1.933 30.724 28.738 0.088 0.000 1.237 58 Q HN 0.214 nan 8.270 nan 0.000 0.475 59 V N 2.103 122.088 119.914 0.118 0.000 2.357 59 V HA 0.407 4.526 4.120 -0.000 0.000 0.284 59 V C 0.229 176.359 176.094 0.060 0.000 1.018 59 V CA -0.616 61.742 62.300 0.096 0.000 0.841 59 V CB 1.519 33.392 31.823 0.083 0.000 0.991 59 V HN 0.759 nan 8.190 nan 0.000 0.437 60 T N 3.977 118.569 114.554 0.063 0.000 2.875 60 T HA 0.726 5.076 4.350 -0.000 0.000 0.284 60 T C -0.868 173.870 174.700 0.064 0.000 0.995 60 T CA -0.414 61.716 62.100 0.050 0.000 1.060 60 T CB 1.600 70.494 68.868 0.043 0.000 0.967 60 T HN 0.484 nan 8.240 nan 0.000 0.476 61 V N 3.611 123.559 119.914 0.055 0.000 2.971 61 V HA 0.581 4.701 4.120 -0.000 0.000 0.309 61 V C -1.101 175.038 176.094 0.073 0.000 1.130 61 V CA -0.979 61.372 62.300 0.086 0.000 0.964 61 V CB 2.544 34.393 31.823 0.042 0.000 1.029 61 V HN 1.023 nan 8.190 nan 0.000 0.427 62 K N 3.477 123.937 120.400 0.101 0.000 2.265 62 K HA 0.716 5.036 4.320 -0.000 0.000 0.267 62 K C -1.273 175.328 176.600 0.001 0.000 0.994 62 K CA -0.456 55.860 56.287 0.047 0.000 0.860 62 K CB 1.950 34.480 32.500 0.049 0.000 1.099 62 K HN 0.460 nan 8.250 nan 0.000 0.448 63 V N 2.301 122.187 119.914 -0.047 0.000 2.398 63 V HA 0.435 4.555 4.120 -0.000 0.000 0.286 63 V C 0.376 176.306 176.094 -0.275 0.000 1.026 63 V CA -0.878 61.354 62.300 -0.114 0.000 0.868 63 V CB 1.659 33.475 31.823 -0.012 0.000 0.982 63 V HN 0.903 nan 8.190 nan 0.000 0.443 64 G N 4.414 112.736 108.800 -0.796 0.000 2.343 64 G HA2 0.719 4.679 3.960 -0.000 0.000 0.319 64 G HA3 0.719 4.679 3.960 -0.000 0.000 0.319 64 G C -1.058 173.603 174.900 -0.399 0.000 1.126 64 G CA -0.314 44.068 45.100 -1.197 0.000 0.889 64 G HN 0.722 nan 8.290 nan 0.000 0.457 65 F N -0.535 119.316 119.950 -0.165 0.000 2.601 65 F HA 0.657 5.184 4.527 -0.000 0.000 0.309 65 F C -0.117 175.820 175.800 0.229 0.000 1.089 65 F CA -1.385 56.666 58.000 0.085 0.000 0.940 65 F CB 0.937 39.957 39.000 0.033 0.000 1.273 65 F HN 0.354 nan 8.300 nan 0.000 0.450 66 T N 3.938 118.718 114.554 0.377 0.000 2.834 66 T HA 0.362 4.712 4.350 -0.000 0.000 0.298 66 T C 0.038 174.819 174.700 0.136 0.000 0.966 66 T CA -0.194 61.954 62.100 0.081 0.000 1.141 66 T CB 0.352 69.213 68.868 -0.013 0.000 0.905 66 T HN 0.524 nan 8.240 nan 0.000 0.535 67 L N 3.844 125.038 121.223 -0.049 0.000 2.290 67 L HA 0.282 4.621 4.340 -0.000 0.000 0.284 67 L C 0.883 177.750 176.870 -0.005 0.000 1.078 67 L CA -0.421 54.434 54.840 0.025 0.000 0.815 67 L CB 0.929 42.962 42.059 -0.043 0.000 1.162 67 L HN 0.773 nan 8.230 nan 0.000 0.435 68 E N 2.080 122.314 120.200 0.055 0.000 2.694 68 E HA 0.647 4.997 4.350 -0.000 0.000 0.224 68 E C 0.443 177.061 176.600 0.031 0.000 1.068 68 E CA -0.117 56.291 56.400 0.014 0.000 1.043 68 E CB 0.106 29.805 29.700 -0.001 0.000 2.367 68 E HN 0.536 nan 8.360 nan 0.000 0.565 69 G N 0.000 108.832 108.800 0.053 0.000 5.446 69 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 69 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 69 G CA 0.000 nan 45.100 nan 0.000 0.502 69 G HN 0.000 nan 8.290 nan 0.000 0.925