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_I 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 0.000 176.285 176.300 -0.026 0.000 2.045 3 D CA 0.000 53.928 54.000 -0.119 0.000 0.868 3 D CB 0.000 40.506 40.800 -0.490 0.000 0.688 4 H N 0.686 119.693 119.070 -0.105 0.000 3.038 4 H HA 0.427 4.983 4.556 0.000 0.000 0.338 4 H C -0.343 174.793 175.328 -0.320 0.000 1.041 4 H CA -0.288 55.613 56.048 -0.245 0.000 1.394 4 H CB -0.296 29.276 29.762 -0.315 0.000 1.357 4 H HN -0.009 nan 8.280 nan 0.000 0.600 5 V N 3.584 123.318 119.914 -0.300 0.000 2.604 5 V HA 0.311 4.432 4.120 0.000 0.000 0.305 5 V C -0.834 174.986 176.094 -0.456 0.000 1.043 5 V CA -0.861 61.285 62.300 -0.256 0.000 0.888 5 V CB 0.971 32.734 31.823 -0.100 0.000 0.995 5 V HN 0.719 nan 8.190 nan 0.000 0.429 6 Y N 2.141 122.434 120.300 -0.013 0.000 2.468 6 Y HA 0.652 5.202 4.550 0.000 0.000 0.342 6 Y C 0.088 175.846 175.900 -0.237 0.000 1.021 6 Y CA -0.945 57.102 58.100 -0.089 0.000 1.079 6 Y CB 1.723 40.251 38.460 0.114 0.000 1.226 6 Y HN 0.475 nan 8.280 nan 0.000 0.460 7 K N 2.593 122.726 120.400 -0.445 0.000 2.221 7 K HA 0.674 4.994 4.320 0.000 0.000 0.258 7 K C -1.536 174.714 176.600 -0.583 0.000 0.944 7 K CA -0.463 55.485 56.287 -0.565 0.000 0.823 7 K CB 0.937 32.953 32.500 -0.807 0.000 1.113 7 K HN 0.721 nan 8.250 nan 0.000 0.431 8 I N 5.472 125.898 120.570 -0.240 0.000 2.355 8 I HA 0.221 4.392 4.170 0.000 0.000 0.288 8 I C -0.310 175.798 176.117 -0.014 0.000 0.999 8 I CA -1.112 60.102 61.300 -0.145 0.000 1.163 8 I CB 1.554 39.505 38.000 -0.081 0.000 1.316 8 I HN 0.336 nan 8.210 nan 0.000 0.454 9 V N 2.069 122.035 119.914 0.087 0.000 2.732 9 V HA 0.563 4.683 4.120 0.000 0.000 0.310 9 V C -0.330 175.794 176.094 0.051 0.000 1.053 9 V CA -0.739 61.622 62.300 0.101 0.000 0.957 9 V CB 1.904 33.829 31.823 0.170 0.000 1.018 9 V HN 0.778 nan 8.190 nan 0.000 0.452 10 E N 2.225 122.448 120.200 0.038 0.000 2.133 10 E HA 0.702 5.052 4.350 0.000 0.000 0.274 10 E C -1.473 175.138 176.600 0.018 0.000 0.930 10 E CA -0.577 55.840 56.400 0.027 0.000 0.770 10 E CB 1.403 31.120 29.700 0.027 0.000 1.104 10 E HN 0.752 nan 8.360 nan 0.000 0.403 11 L N 2.558 123.787 121.223 0.011 0.000 2.371 11 L HA 0.511 4.852 4.340 0.000 0.000 0.262 11 L C -0.243 176.626 176.870 -0.001 0.000 1.006 11 L CA -0.943 53.895 54.840 -0.004 0.000 0.818 11 L CB 2.334 44.380 42.059 -0.023 0.000 1.354 11 L HN 0.405 nan 8.230 nan 0.000 0.415 12 T N 0.420 114.971 114.554 -0.005 0.000 2.815 12 T HA 0.664 5.014 4.350 0.000 0.000 0.289 12 T C -0.063 174.632 174.700 -0.007 0.000 1.000 12 T CA -0.422 61.679 62.100 0.003 0.000 0.958 12 T CB 0.926 69.802 68.868 0.013 0.000 0.944 12 T HN 0.740 nan 8.240 nan 0.000 0.442 13 G N 2.516 111.312 108.800 -0.006 0.000 2.448 13 G HA2 0.532 4.493 3.960 0.000 0.000 0.285 13 G HA3 0.532 4.493 3.960 0.000 0.000 0.285 13 G C -0.654 174.263 174.900 0.029 0.000 1.176 13 G CA -0.502 44.594 45.100 -0.007 0.000 0.852 13 G HN 0.776 nan 8.290 nan 0.000 0.530 14 S N -0.895 114.824 115.700 0.031 0.000 2.536 14 S HA 0.786 5.256 4.470 0.000 0.000 0.298 14 S C -0.538 174.129 174.600 0.111 0.000 1.083 14 S CA -0.450 57.796 58.200 0.076 0.000 0.995 14 S CB 1.736 64.944 63.200 0.013 0.000 1.058 14 S HN 1.171 nan 8.310 nan 0.000 0.488 15 S N 2.982 118.802 115.700 0.199 0.000 2.548 15 S HA 0.521 4.992 4.470 0.000 0.000 0.278 15 S C -2.688 172.087 174.600 0.293 0.000 1.150 15 S CA -0.997 57.317 58.200 0.190 0.000 0.907 15 S CB 1.839 65.103 63.200 0.106 0.000 1.108 15 S HN 0.479 nan 8.310 nan 0.000 0.459 16 P HA 0.157 nan 4.420 nan 0.000 0.245 16 P C 0.349 177.797 177.300 0.247 0.000 1.212 16 P CA 0.435 63.656 63.100 0.201 0.000 0.774 16 P CB 0.014 31.759 31.700 0.075 0.000 0.999 17 N N -0.532 118.265 118.700 0.163 0.000 2.414 17 N HA 0.167 4.907 4.740 0.000 0.000 0.177 17 N C 1.218 176.609 175.510 -0.199 0.000 1.062 17 N CA 1.118 54.187 53.050 0.031 0.000 0.890 17 N CB 1.068 39.548 38.487 -0.012 0.000 1.070 17 N HN 0.198 nan 8.380 nan 0.000 0.454 18 G N -0.043 108.525 108.800 -0.387 0.000 2.352 18 G HA2 0.086 4.047 3.960 0.000 0.000 0.283 18 G HA3 0.086 4.047 3.960 0.000 0.000 0.283 18 G C 0.278 174.859 174.900 -0.532 0.000 1.308 18 G CA -0.575 43.949 45.100 -0.962 0.000 0.892 18 G HN -0.029 nan 8.290 nan 0.000 0.504 19 I N 0.379 120.632 120.570 -0.528 0.000 2.193 19 I HA -0.008 4.162 4.170 0.000 0.000 0.240 19 I C 2.666 178.710 176.117 -0.122 0.000 1.084 19 I CA 1.646 62.812 61.300 -0.224 0.000 1.365 19 I CB -0.246 37.649 38.000 -0.175 0.000 1.064 19 I HN 0.621 nan 8.210 nan 0.000 0.410 20 E N 0.907 121.028 120.200 -0.131 0.000 2.118 20 E HA -0.242 4.109 4.350 0.000 0.000 0.195 20 E C 2.017 178.564 176.600 -0.089 0.000 0.992 20 E CA 1.273 57.621 56.400 -0.087 0.000 0.804 20 E CB -0.148 29.510 29.700 -0.071 0.000 0.741 20 E HN 0.429 nan 8.360 nan 0.000 0.458 21 E N 0.477 120.621 120.200 -0.093 0.000 2.072 21 E HA -0.098 4.253 4.350 0.000 0.000 0.191 21 E C 1.953 178.525 176.600 -0.047 0.000 0.985 21 E CA 1.174 57.535 56.400 -0.065 0.000 0.801 21 E CB -0.410 29.257 29.700 -0.055 0.000 0.750 21 E HN 0.302 nan 8.360 nan 0.000 0.452 22 A N 0.895 123.697 122.820 -0.029 0.000 1.883 22 A HA -0.183 4.137 4.320 0.000 0.000 0.217 22 A C 2.489 180.048 177.584 -0.042 0.000 1.186 22 A CA 1.913 53.954 52.037 0.006 0.000 0.624 22 A CB -1.058 17.986 19.000 0.074 0.000 0.822 22 A HN 0.254 nan 8.150 nan 0.000 0.444 23 V N 0.069 119.933 119.914 -0.083 0.000 2.427 23 V HA -0.255 3.865 4.120 0.000 0.000 0.248 23 V C 1.761 177.727 176.094 -0.214 0.000 1.051 23 V CA 2.689 64.885 62.300 -0.173 0.000 1.048 23 V CB -1.144 30.523 31.823 -0.259 0.000 0.666 23 V HN 0.635 nan 8.190 nan 0.000 0.456 24 N N 1.062 119.664 118.700 -0.164 0.000 2.104 24 N HA -0.197 4.544 4.740 0.000 0.000 0.190 24 N C 1.704 177.149 175.510 -0.108 0.000 1.024 24 N CA 2.101 55.068 53.050 -0.139 0.000 0.853 24 N CB -0.379 38.051 38.487 -0.095 0.000 1.008 24 N HN 0.707 nan 8.380 nan 0.000 0.424 25 N N 0.333 118.986 118.700 -0.079 0.000 2.104 25 N HA -0.142 4.598 4.740 0.000 0.000 0.190 25 N C 1.808 177.274 175.510 -0.073 0.000 1.024 25 N CA 0.893 53.907 53.050 -0.060 0.000 0.853 25 N CB -0.113 38.354 38.487 -0.033 0.000 1.008 25 N HN 0.239 nan 8.380 nan 0.000 0.424 26 A N 1.230 123.998 122.820 -0.087 0.000 1.902 26 A HA -0.114 4.206 4.320 0.000 0.000 0.217 26 A C 2.133 179.649 177.584 -0.113 0.000 1.181 26 A CA 1.145 53.126 52.037 -0.092 0.000 0.623 26 A CB -0.587 18.356 19.000 -0.095 0.000 0.818 26 A HN 0.194 nan 8.150 nan 0.000 0.443 27 I N -0.504 119.976 120.570 -0.150 0.000 2.353 27 I HA -0.196 3.974 4.170 0.000 0.000 0.248 27 I C 2.927 178.978 176.117 -0.111 0.000 1.119 27 I CA 0.799 62.009 61.300 -0.150 0.000 1.417 27 I CB -0.236 37.639 38.000 -0.209 0.000 1.078 27 I HN 0.351 nan 8.210 nan 0.000 0.421 28 A N 0.681 123.443 122.820 -0.097 0.000 1.865 28 A HA -0.229 4.091 4.320 0.000 0.000 0.217 28 A C 2.416 179.953 177.584 -0.079 0.000 1.191 28 A CA 1.528 53.519 52.037 -0.077 0.000 0.623 28 A CB -0.561 18.401 19.000 -0.063 0.000 0.826 28 A HN 0.237 nan 8.150 nan 0.000 0.444 29 R N -0.721 119.733 120.500 -0.078 0.000 2.148 29 R HA -0.055 4.286 4.340 0.000 0.000 0.227 29 R C 2.314 178.557 176.300 -0.095 0.000 1.103 29 R CA 1.161 57.215 56.100 -0.076 0.000 0.983 29 R CB -0.507 29.754 30.300 -0.064 0.000 0.874 29 R HN 0.551 nan 8.270 nan 0.000 0.451 30 A N -0.097 122.655 122.820 -0.112 0.000 1.929 30 A HA -0.008 4.312 4.320 0.000 0.000 0.216 30 A C 2.276 179.754 177.584 -0.177 0.000 1.176 30 A CA 1.450 53.395 52.037 -0.153 0.000 0.628 30 A CB -0.659 18.247 19.000 -0.156 0.000 0.816 30 A HN 0.411 nan 8.150 nan 0.000 0.444 31 G N -0.313 108.405 108.800 -0.138 0.000 2.422 31 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 31 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 31 G C 1.356 176.184 174.900 -0.119 0.000 1.140 31 G CA 0.950 45.974 45.100 -0.127 0.000 0.775 31 G HN 0.654 nan 8.290 nan 0.000 0.545 32 E N -0.624 119.514 120.200 -0.104 0.000 2.077 32 E HA -0.109 4.241 4.350 0.000 0.000 0.193 32 E C 2.485 179.024 176.600 -0.102 0.000 0.989 32 E CA 1.483 57.830 56.400 -0.089 0.000 0.800 32 E CB -0.088 29.568 29.700 -0.072 0.000 0.746 32 E HN 0.415 nan 8.360 nan 0.000 0.452 33 T N -0.475 114.004 114.554 -0.125 0.000 3.023 33 T HA 0.082 4.432 4.350 0.000 0.000 0.249 33 T C 0.421 175.014 174.700 -0.178 0.000 1.050 33 T CA -0.135 61.889 62.100 -0.127 0.000 1.088 33 T CB 0.254 69.057 68.868 -0.109 0.000 0.946 33 T HN -0.181 nan 8.240 nan 0.000 0.480 34 L N 2.290 123.354 121.223 -0.265 0.000 2.335 34 L HA 0.687 5.027 4.340 0.000 0.000 0.268 34 L C 0.230 176.909 176.870 -0.318 0.000 1.016 34 L CA -0.820 53.778 54.840 -0.404 0.000 0.805 34 L CB 1.358 42.915 42.059 -0.838 0.000 1.311 34 L HN 0.361 nan 8.230 nan 0.000 0.456 35 R N -0.750 119.568 120.500 -0.304 0.000 2.673 35 R HA 0.482 4.823 4.340 0.000 0.000 0.281 35 R C -1.085 175.125 176.300 -0.150 0.000 0.991 35 R CA -0.738 55.179 56.100 -0.306 0.000 0.896 35 R CB 1.103 31.165 30.300 -0.397 0.000 1.201 35 R HN 0.724 nan 8.270 nan 0.000 0.457 36 H N 0.575 119.689 119.070 0.075 0.000 2.944 36 H HA -0.101 4.455 4.556 0.000 0.000 0.313 36 H C -0.601 174.857 175.328 0.218 0.000 1.293 36 H CA 0.351 56.492 56.048 0.154 0.000 1.173 36 H CB -1.455 28.422 29.762 0.191 0.000 1.420 36 H HN 0.441 nan 8.280 nan 0.000 0.432 37 L N 0.695 122.034 121.223 0.194 0.000 2.477 37 L HA 0.098 4.438 4.340 0.000 0.000 0.272 37 L C 1.559 178.571 176.870 0.236 0.000 1.157 37 L CA 0.193 55.144 54.840 0.186 0.000 0.889 37 L CB 0.575 42.671 42.059 0.062 0.000 1.158 37 L HN 0.381 nan 8.230 nan 0.000 0.473 38 R N 2.926 123.597 120.500 0.283 0.000 2.140 38 R HA 0.168 4.508 4.340 0.000 0.000 0.200 38 R C -0.239 176.312 176.300 0.418 0.000 1.069 38 R CA 0.543 56.862 56.100 0.366 0.000 1.088 38 R CB 0.478 31.086 30.300 0.513 0.000 1.012 38 R HN 0.779 nan 8.270 nan 0.000 0.500 39 W N 0.415 121.781 121.300 0.110 0.000 3.042 39 W HA 0.607 5.267 4.660 0.000 0.000 0.342 39 W C -1.460 175.165 176.519 0.176 0.000 1.240 39 W CA -1.504 55.885 57.345 0.073 0.000 1.166 39 W CB 0.515 29.932 29.460 -0.072 0.000 1.469 39 W HN -0.088 nan 8.180 nan 0.000 0.579 40 F N 0.052 120.028 119.950 0.043 0.000 2.643 40 F HA 0.780 5.307 4.527 0.000 0.000 0.314 40 F C -1.294 174.574 175.800 0.113 0.000 1.096 40 F CA -1.455 56.497 58.000 -0.081 0.000 0.953 40 F CB 2.289 41.260 39.000 -0.049 0.000 1.345 40 F HN 0.616 nan 8.300 nan 0.000 0.468 41 E N 1.660 121.936 120.200 0.127 0.000 2.292 41 E HA 0.519 4.870 4.350 0.000 0.000 0.272 41 E C -1.846 174.890 176.600 0.227 0.000 0.881 41 E CA -1.019 55.430 56.400 0.081 0.000 0.754 41 E CB 2.771 32.536 29.700 0.108 0.000 1.201 41 E HN 0.702 nan 8.360 nan 0.000 0.425 42 V N 4.997 125.037 119.914 0.210 0.000 2.439 42 V HA 0.004 4.124 4.120 0.000 0.000 0.271 42 V C 1.200 177.365 176.094 0.118 0.000 1.040 42 V CA 0.191 62.607 62.300 0.193 0.000 1.002 42 V CB 1.000 32.934 31.823 0.184 0.000 1.000 42 V HN 0.680 nan 8.190 nan 0.000 0.477 43 V N 2.704 122.679 119.914 0.102 0.000 3.354 43 V HA 0.297 4.418 4.120 0.000 0.000 0.258 43 V C 0.284 176.419 176.094 0.068 0.000 1.159 43 V CA 1.361 63.707 62.300 0.076 0.000 1.125 43 V CB -0.002 31.859 31.823 0.064 0.000 0.774 43 V HN 1.003 nan 8.190 nan 0.000 0.464 44 D N -1.329 119.117 120.400 0.077 0.000 2.602 44 D HA 0.287 4.927 4.640 0.000 0.000 0.215 44 D C -1.139 175.214 176.300 0.088 0.000 1.148 44 D CA -0.026 54.017 54.000 0.072 0.000 0.764 44 D CB 1.198 42.033 40.800 0.058 0.000 2.364 44 D HN 0.122 nan 8.370 nan 0.000 0.484 45 T N 3.711 118.324 114.554 0.097 0.000 2.815 45 T HA 0.707 5.057 4.350 0.000 0.000 0.289 45 T C -0.092 174.677 174.700 0.115 0.000 1.000 45 T CA -0.688 61.493 62.100 0.135 0.000 0.958 45 T CB 1.163 70.135 68.868 0.174 0.000 0.944 45 T HN 0.297 nan 8.240 nan 0.000 0.442 46 R N 1.041 121.605 120.500 0.106 0.000 3.018 46 R HA 0.926 5.267 4.340 0.000 0.000 0.243 46 R C -0.268 176.039 176.300 0.012 0.000 1.315 46 R CA -1.246 54.884 56.100 0.051 0.000 1.039 46 R CB 1.926 32.251 30.300 0.040 0.000 1.315 46 R HN 0.772 nan 8.270 nan 0.000 0.492 47 G N -0.762 108.008 108.800 -0.050 0.000 2.547 47 G HA2 0.169 4.130 3.960 0.000 0.000 0.291 47 G HA3 0.169 4.130 3.960 0.000 0.000 0.291 47 G C -2.140 172.731 174.900 -0.049 0.000 1.471 47 G CA -0.552 44.482 45.100 -0.110 0.000 0.798 47 G HN 0.488 nan 8.290 nan 0.000 0.504 48 H N 0.193 119.205 119.070 -0.098 0.000 2.463 48 H HA 0.608 5.164 4.556 0.000 0.000 0.332 48 H C -0.583 174.680 175.328 -0.108 0.000 1.127 48 H CA -0.309 55.713 56.048 -0.044 0.000 1.238 48 H CB 1.434 31.251 29.762 0.090 0.000 1.478 48 H HN 0.299 nan 8.280 nan 0.000 0.499 49 I N 3.859 124.079 120.570 -0.583 0.000 2.362 49 I HA 0.133 4.304 4.170 0.000 0.000 0.289 49 I C -0.397 175.492 176.117 -0.379 0.000 0.994 49 I CA -0.467 60.605 61.300 -0.381 0.000 1.158 49 I CB 1.781 39.612 38.000 -0.280 0.000 1.315 49 I HN 0.511 nan 8.210 nan 0.000 0.451 50 E N 4.366 124.466 120.200 -0.167 0.000 2.234 50 E HA 0.649 4.999 4.350 0.000 0.000 0.266 50 E C 0.282 176.848 176.600 -0.056 0.000 0.877 50 E CA 0.247 56.610 56.400 -0.062 0.000 0.758 50 E CB 1.765 31.485 29.700 0.034 0.000 1.170 50 E HN 0.747 nan 8.360 nan 0.000 0.415 51 G N 3.163 111.939 108.800 -0.040 0.000 2.583 51 G HA2 -0.271 3.689 3.960 0.000 0.000 0.292 51 G HA3 -0.271 3.689 3.960 0.000 0.000 0.292 51 G C 0.588 175.455 174.900 -0.055 0.000 1.203 51 G CA -0.004 45.074 45.100 -0.037 0.000 0.987 51 G HN 1.102 nan 8.290 nan 0.000 0.554 52 G N 0.411 109.181 108.800 -0.050 0.000 4.098 52 G HA2 0.624 4.584 3.960 0.000 0.000 0.300 52 G HA3 0.624 4.584 3.960 0.000 0.000 0.300 52 G C 0.287 175.150 174.900 -0.062 0.000 1.187 52 G CA 0.686 45.752 45.100 -0.057 0.000 0.964 52 G HN 0.934 nan 8.290 nan 0.000 0.559 53 R N -1.133 119.322 120.500 -0.075 0.000 2.771 53 R HA 0.607 4.947 4.340 0.000 0.000 0.274 53 R C -1.131 175.095 176.300 -0.124 0.000 0.987 53 R CA -0.959 55.096 56.100 -0.076 0.000 0.908 53 R CB 1.732 32.006 30.300 -0.042 0.000 1.213 53 R HN -0.135 nan 8.270 nan 0.000 0.468 54 V N 3.188 123.006 119.914 -0.160 0.000 2.450 54 V HA -0.033 4.087 4.120 0.000 0.000 0.281 54 V C 0.682 176.656 176.094 -0.201 0.000 1.019 54 V CA -0.031 62.101 62.300 -0.281 0.000 1.062 54 V CB 0.212 31.714 31.823 -0.535 0.000 0.979 54 V HN 0.988 nan 8.190 nan 0.000 0.477 55 N N 3.631 122.211 118.700 -0.201 0.000 2.294 55 N HA 0.020 4.760 4.740 0.000 0.000 0.186 55 N C 0.142 175.370 175.510 -0.469 0.000 1.107 55 N CA 0.068 52.958 53.050 -0.267 0.000 0.884 55 N CB 0.346 38.677 38.487 -0.260 0.000 1.030 55 N HN 0.781 nan 8.380 nan 0.000 0.482 56 H N -1.065 117.982 119.070 -0.038 0.000 2.934 56 H HA 0.328 4.884 4.556 0.000 0.000 0.340 56 H C -1.426 173.841 175.328 -0.102 0.000 1.008 56 H CA -0.737 55.316 56.048 0.008 0.000 1.317 56 H CB 0.716 30.495 29.762 0.030 0.000 1.670 56 H HN 0.026 nan 8.280 nan 0.000 0.516 57 W N 2.682 124.066 121.300 0.140 0.000 2.316 57 W HA 0.388 5.048 4.660 0.000 0.000 0.311 57 W C -0.301 176.265 176.519 0.079 0.000 1.217 57 W CA -0.432 56.966 57.345 0.088 0.000 1.199 57 W CB 0.898 30.389 29.460 0.052 0.000 1.202 57 W HN 0.473 nan 8.180 nan 0.000 0.528 58 Q N 2.402 122.348 119.800 0.243 0.000 2.363 58 Q HA 0.460 4.800 4.340 0.000 0.000 0.265 58 Q C -1.042 175.043 176.000 0.142 0.000 1.032 58 Q CA -0.667 55.225 55.803 0.148 0.000 0.746 58 Q CB 1.958 30.745 28.738 0.081 0.000 1.237 58 Q HN 0.212 nan 8.270 nan 0.000 0.475 59 V N 1.988 121.975 119.914 0.121 0.000 2.384 59 V HA 0.445 4.565 4.120 0.000 0.000 0.287 59 V C 0.203 176.335 176.094 0.063 0.000 1.020 59 V CA -0.632 61.729 62.300 0.101 0.000 0.850 59 V CB 1.590 33.467 31.823 0.091 0.000 0.987 59 V HN 0.755 nan 8.190 nan 0.000 0.436 60 T N 3.968 118.561 114.554 0.065 0.000 2.867 60 T HA 0.731 5.082 4.350 0.000 0.000 0.282 60 T C -0.920 173.819 174.700 0.066 0.000 1.000 60 T CA -0.424 61.706 62.100 0.051 0.000 1.042 60 T CB 1.574 70.467 68.868 0.042 0.000 0.973 60 T HN 0.492 nan 8.240 nan 0.000 0.465 61 V N 3.796 123.744 119.914 0.057 0.000 2.971 61 V HA 0.585 4.705 4.120 0.000 0.000 0.309 61 V C -1.082 175.054 176.094 0.071 0.000 1.130 61 V CA -0.970 61.383 62.300 0.089 0.000 0.964 61 V CB 2.536 34.392 31.823 0.055 0.000 1.029 61 V HN 1.008 nan 8.190 nan 0.000 0.427 62 K N 3.595 124.051 120.400 0.093 0.000 2.265 62 K HA 0.687 5.007 4.320 0.000 0.000 0.267 62 K C -1.265 175.320 176.600 -0.025 0.000 0.994 62 K CA -0.449 55.857 56.287 0.031 0.000 0.860 62 K CB 1.912 34.431 32.500 0.032 0.000 1.099 62 K HN 0.460 nan 8.250 nan 0.000 0.448 63 V N 2.433 122.310 119.914 -0.062 0.000 2.370 63 V HA 0.397 4.517 4.120 0.000 0.000 0.283 63 V C 0.461 176.384 176.094 -0.286 0.000 1.023 63 V CA -0.883 61.340 62.300 -0.129 0.000 0.857 63 V CB 1.553 33.368 31.823 -0.014 0.000 0.985 63 V HN 0.892 nan 8.190 nan 0.000 0.443 64 G N 4.629 112.922 108.800 -0.846 0.000 2.332 64 G HA2 0.700 4.660 3.960 0.000 0.000 0.310 64 G HA3 0.700 4.660 3.960 0.000 0.000 0.310 64 G C -1.006 173.667 174.900 -0.377 0.000 1.123 64 G CA -0.291 44.075 45.100 -1.223 0.000 0.873 64 G HN 0.728 nan 8.290 nan 0.000 0.460 65 F N -0.510 119.360 119.950 -0.134 0.000 2.601 65 F HA 0.664 5.191 4.527 0.001 0.000 0.309 65 F C -0.116 175.845 175.800 0.270 0.000 1.089 65 F CA -1.361 56.711 58.000 0.119 0.000 0.940 65 F CB 0.938 39.971 39.000 0.054 0.000 1.273 65 F HN 0.349 nan 8.300 nan 0.000 0.450 66 T N 3.821 118.652 114.554 0.461 0.000 2.870 66 T HA 0.386 4.736 4.350 0.000 0.000 0.300 66 T C 0.006 174.813 174.700 0.177 0.000 0.989 66 T CA -0.191 62.002 62.100 0.156 0.000 1.139 66 T CB 0.439 69.347 68.868 0.068 0.000 0.920 66 T HN 0.508 nan 8.240 nan 0.000 0.537 67 L N 3.700 124.907 121.223 -0.025 0.000 2.292 67 L HA 0.313 4.653 4.340 0.000 0.000 0.284 67 L C 0.853 177.722 176.870 -0.003 0.000 1.065 67 L CA -0.462 54.400 54.840 0.038 0.000 0.806 67 L CB 1.034 43.072 42.059 -0.034 0.000 1.175 67 L HN 0.766 nan 8.230 nan 0.000 0.431 68 E N 1.909 122.139 120.200 0.051 0.000 2.694 68 E HA 0.648 4.998 4.350 0.000 0.000 0.224 68 E C 0.442 177.057 176.600 0.025 0.000 1.068 68 E CA -0.124 56.279 56.400 0.006 0.000 1.043 68 E CB 0.111 29.804 29.700 -0.012 0.000 2.367 68 E HN 0.554 nan 8.360 nan 0.000 0.565 69 G N 0.000 108.829 108.800 0.049 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