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 1zxt_1_A DATA FIRST_RESID 5 DATA SEQUENCE VSYTPNSccY GFQQHPPPVQ ILKEWYPTSP AcPKPGVILL TKRGRQIcAD DATA SEQUENCE PSKNWVRQLM QRLPAIAHH 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 5 V HA 0.000 nan 4.120 nan 0.000 0.000 5 V C 0.000 176.034 176.094 -0.100 0.000 0.000 5 V CA 0.000 62.277 62.300 -0.039 0.000 0.000 5 V CB 0.000 31.830 31.823 0.012 0.000 0.000 6 S N 2.465 118.027 115.700 -0.229 0.000 2.442 6 S HA -0.127 4.343 4.470 -0.000 0.000 0.236 6 S C 0.887 175.178 174.600 -0.515 0.000 1.007 6 S CA 1.419 59.376 58.200 -0.404 0.000 0.965 6 S CB -0.362 62.525 63.200 -0.522 0.000 0.773 6 S HN 0.798 nan 8.310 nan 0.000 0.504 7 Y N 3.198 123.505 120.300 0.011 0.000 2.683 7 Y HA 0.319 4.869 4.550 0.000 0.000 0.297 7 Y C 1.087 176.996 175.900 0.016 0.000 1.147 7 Y CA -0.964 57.144 58.100 0.013 0.000 1.274 7 Y CB -0.943 37.523 38.460 0.010 0.000 1.143 7 Y HN 0.290 nan 8.280 nan 0.000 0.527 8 T N -0.250 114.362 114.554 0.096 0.000 2.898 8 T HA 0.322 4.672 4.350 -0.000 0.000 0.301 8 T C -1.983 172.766 174.700 0.082 0.000 1.049 8 T CA -1.544 60.603 62.100 0.079 0.000 1.095 8 T CB 1.185 70.080 68.868 0.045 0.000 0.976 8 T HN 0.030 nan 8.240 nan 0.000 0.539 9 P HA 0.303 nan 4.420 nan 0.000 0.274 9 P C -0.844 176.506 177.300 0.083 0.000 1.237 9 P CA -0.662 62.488 63.100 0.083 0.000 0.793 9 P CB 0.579 32.326 31.700 0.079 0.000 0.977 10 N N -0.033 118.721 118.700 0.089 0.000 2.362 10 N HA 0.173 4.913 4.740 -0.000 0.000 0.298 10 N C -0.567 175.002 175.510 0.099 0.000 1.048 10 N CA -0.329 52.773 53.050 0.087 0.000 0.858 10 N CB 1.597 40.131 38.487 0.077 0.000 1.218 10 N HN 0.279 nan 8.380 nan 0.000 0.488 11 S N 1.196 116.951 115.700 0.091 0.000 2.452 11 S HA 0.491 4.961 4.470 -0.000 0.000 0.284 11 S C -0.507 174.112 174.600 0.032 0.000 1.171 11 S CA -0.361 57.891 58.200 0.088 0.000 1.064 11 S CB -0.338 62.926 63.200 0.107 0.000 0.967 11 S HN 0.512 nan 8.310 nan 0.000 0.484 12 c N 3.908 122.488 118.600 -0.033 0.000 2.898 12 c HA 0.544 5.114 4.570 -0.000 0.000 0.304 12 c C -0.174 173.665 174.090 -0.419 0.000 1.237 12 c CA -1.018 55.161 56.329 -0.250 0.000 1.529 12 c CB 0.824 43.080 42.510 -0.424 0.000 2.021 12 c HN 0.877 nan 8.230 nan 0.000 0.474 13 c N 2.275 120.592 118.600 -0.472 0.000 2.325 13 c HA 0.460 5.030 4.570 -0.000 0.000 0.347 13 c C -0.687 172.879 174.090 -0.873 0.000 1.263 13 c CA -0.355 55.649 56.329 -0.542 0.000 1.806 13 c CB -1.606 40.623 42.510 -0.468 0.000 2.405 13 c HN 0.814 nan 8.230 nan 0.000 0.537 14 Y N 2.062 122.202 120.300 -0.268 0.000 2.721 14 Y HA 0.563 5.113 4.550 -0.000 0.000 0.328 14 Y C 0.775 176.511 175.900 -0.273 0.000 1.003 14 Y CA 0.088 58.042 58.100 -0.243 0.000 1.275 14 Y CB 0.630 39.017 38.460 -0.122 0.000 1.097 14 Y HN 1.092 nan 8.280 nan 0.000 0.514 15 G N 1.634 110.216 108.800 -0.364 0.000 3.069 15 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.686 15 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.686 15 G C -1.381 173.238 174.900 -0.468 0.000 1.161 15 G CA -1.356 43.574 45.100 -0.285 0.000 0.804 15 G HN 0.240 nan 8.290 nan 0.000 0.608 16 F N 0.599 120.558 119.950 0.015 0.000 2.522 16 F HA 0.628 5.155 4.527 -0.000 0.000 0.324 16 F C 0.741 176.572 175.800 0.052 0.000 1.077 16 F CA -0.820 57.187 58.000 0.011 0.000 0.944 16 F CB 2.125 41.112 39.000 -0.022 0.000 1.175 16 F HN 0.645 nan 8.300 nan 0.000 0.468 17 Q N 2.179 122.152 119.800 0.289 0.000 2.244 17 Q HA 0.015 4.355 4.340 -0.000 0.000 0.278 17 Q C 0.576 176.757 176.000 0.302 0.000 1.093 17 Q CA -0.083 55.873 55.803 0.254 0.000 0.916 17 Q CB 0.754 29.634 28.738 0.237 0.000 1.159 17 Q HN 0.590 nan 8.270 nan 0.000 0.384 18 Q N 2.158 122.055 119.800 0.161 0.000 2.269 18 Q HA -0.019 4.321 4.340 -0.000 0.000 0.201 18 Q C -0.248 175.618 176.000 -0.222 0.000 0.946 18 Q CA 1.019 56.822 55.803 -0.000 0.000 0.877 18 Q CB 0.296 28.874 28.738 -0.267 0.000 0.963 18 Q HN 0.661 nan 8.270 nan 0.000 0.472 19 H N 0.292 119.353 119.070 -0.014 0.000 2.476 19 H HA 0.300 4.856 4.556 -0.000 0.000 0.328 19 H C -2.257 172.839 175.328 -0.386 0.000 1.073 19 H CA -2.379 53.518 56.048 -0.252 0.000 1.229 19 H CB 0.609 30.282 29.762 -0.148 0.000 1.432 19 H HN -0.114 nan 8.280 nan 0.000 0.477 20 P HA -0.055 nan 4.420 nan 0.000 0.261 20 P C -2.232 174.950 177.300 -0.197 0.000 1.173 20 P CA -0.676 62.007 63.100 -0.695 0.000 0.760 20 P CB 0.025 31.240 31.700 -0.808 0.000 0.783 21 P HA 0.233 nan 4.420 nan 0.000 0.274 21 P C -2.509 174.787 177.300 -0.008 0.000 1.246 21 P CA -1.700 61.404 63.100 0.006 0.000 0.795 21 P CB -0.814 30.922 31.700 0.060 0.000 1.006 22 P HA 0.026 nan 4.420 nan 0.000 0.271 22 P C 1.157 178.467 177.300 0.017 0.000 1.233 22 P CA 0.014 63.113 63.100 -0.002 0.000 0.764 22 P CB 0.223 31.923 31.700 -0.000 0.000 0.825 23 V N 3.863 123.788 119.914 0.017 0.000 2.392 23 V HA -0.294 3.825 4.120 -0.000 0.000 0.249 23 V C 2.557 178.669 176.094 0.031 0.000 1.059 23 V CA 2.333 64.652 62.300 0.030 0.000 1.051 23 V CB -1.463 30.375 31.823 0.026 0.000 0.658 23 V HN 0.658 nan 8.190 nan 0.000 0.455 24 Q N 1.290 121.103 119.800 0.022 0.000 2.364 24 Q HA -0.171 4.169 4.340 -0.000 0.000 0.209 24 Q C 2.023 178.039 176.000 0.028 0.000 0.977 24 Q CA 2.287 58.103 55.803 0.023 0.000 0.885 24 Q CB -0.601 28.146 28.738 0.016 0.000 0.941 24 Q HN 0.836 nan 8.270 nan 0.000 0.464 25 I N -2.674 117.914 120.570 0.030 0.000 3.783 25 I HA 0.202 4.372 4.170 -0.000 0.000 0.310 25 I C -0.275 175.868 176.117 0.043 0.000 1.274 25 I CA -0.549 60.771 61.300 0.034 0.000 1.294 25 I CB 0.298 38.316 38.000 0.029 0.000 1.051 25 I HN -0.037 nan 8.210 nan 0.000 0.435 26 L N 2.064 123.316 121.223 0.049 0.000 2.331 26 L HA 0.302 4.642 4.340 -0.000 0.000 0.278 26 L C 1.181 178.092 176.870 0.068 0.000 1.106 26 L CA 0.452 55.329 54.840 0.062 0.000 0.824 26 L CB 0.934 43.034 42.059 0.068 0.000 1.142 26 L HN 0.210 nan 8.230 nan 0.000 0.443 27 K N 1.775 122.221 120.400 0.077 0.000 2.190 27 K HA 0.141 4.461 4.320 -0.000 0.000 0.202 27 K C -0.127 176.534 176.600 0.101 0.000 1.045 27 K CA 0.547 56.883 56.287 0.081 0.000 0.976 27 K CB 0.848 33.397 32.500 0.081 0.000 0.849 27 K HN 0.842 nan 8.250 nan 0.000 0.468 28 E N -1.083 119.191 120.200 0.124 0.000 2.427 28 E HA 0.139 4.489 4.350 -0.000 0.000 0.279 28 E C -1.497 175.224 176.600 0.202 0.000 1.120 28 E CA -1.120 55.368 56.400 0.147 0.000 0.869 28 E CB 0.651 30.407 29.700 0.093 0.000 1.393 28 E HN 0.121 nan 8.360 nan 0.000 0.443 29 W N 0.447 121.753 121.300 0.012 0.000 3.029 29 W HA 0.749 5.408 4.660 -0.000 0.000 0.339 29 W C -1.941 174.594 176.519 0.027 0.000 1.198 29 W CA -1.156 56.134 57.345 -0.091 0.000 1.148 29 W CB 0.568 29.964 29.460 -0.107 0.000 1.451 29 W HN 0.737 nan 8.180 nan 0.000 0.564 30 Y N -1.804 118.481 120.300 -0.025 0.000 2.592 30 Y HA 0.674 5.224 4.550 -0.000 0.000 0.334 30 Y C -2.974 172.998 175.900 0.119 0.000 1.136 30 Y CA -2.889 55.061 58.100 -0.250 0.000 1.042 30 Y CB 1.105 39.424 38.460 -0.235 0.000 1.325 30 Y HN 0.135 nan 8.280 nan 0.000 0.457 31 P HA 0.177 nan 4.420 nan 0.000 0.276 31 P C -0.184 177.235 177.300 0.198 0.000 1.244 31 P CA -0.093 63.157 63.100 0.250 0.000 0.801 31 P CB 1.673 33.513 31.700 0.234 0.000 1.006 32 T N -1.436 113.195 114.554 0.129 0.000 2.732 32 T HA 0.172 4.522 4.350 -0.000 0.000 0.287 32 T C 0.677 175.428 174.700 0.085 0.000 0.993 32 T CA -0.544 61.619 62.100 0.105 0.000 0.966 32 T CB -0.148 68.748 68.868 0.046 0.000 1.047 32 T HN 0.396 nan 8.240 nan 0.000 0.527 33 S N 1.015 116.754 115.700 0.065 0.000 2.560 33 S HA 0.161 4.631 4.470 -0.000 0.000 0.284 33 S C -1.538 173.087 174.600 0.041 0.000 1.327 33 S CA -1.244 56.987 58.200 0.053 0.000 1.055 33 S CB -0.048 63.182 63.200 0.049 0.000 0.868 33 S HN 0.567 nan 8.310 nan 0.000 0.506 34 P HA 0.079 nan 4.420 nan 0.000 0.230 34 P C 0.808 178.124 177.300 0.027 0.000 1.158 34 P CA 0.810 63.929 63.100 0.031 0.000 0.769 34 P CB -0.008 31.708 31.700 0.027 0.000 0.807 35 A N -1.490 121.348 122.820 0.030 0.000 2.167 35 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 35 A C 1.056 178.661 177.584 0.035 0.000 1.151 35 A CA 0.259 52.316 52.037 0.033 0.000 0.735 35 A CB -1.209 17.814 19.000 0.039 0.000 0.802 35 A HN 0.192 nan 8.150 nan 0.000 0.467 36 c N 1.129 119.742 118.600 0.022 0.000 2.652 36 c HA 0.243 4.813 4.570 -0.000 0.000 0.412 36 c C 0.091 174.186 174.090 0.008 0.000 1.294 36 c CA -0.526 55.801 56.329 -0.003 0.000 2.127 36 c CB 0.445 42.924 42.510 -0.052 0.000 2.691 36 c HN 0.535 nan 8.230 nan 0.000 0.615 37 P HA -0.091 nan 4.420 nan 0.000 0.217 37 P C -0.067 177.251 177.300 0.030 0.000 1.151 37 P CA 1.395 64.516 63.100 0.035 0.000 0.828 37 P CB 0.321 32.061 31.700 0.067 0.000 0.788 38 K N 0.558 120.970 120.400 0.019 0.000 2.358 38 K HA 0.447 4.767 4.320 -0.000 0.000 0.260 38 K C -2.630 174.028 176.600 0.097 0.000 0.956 38 K CA -2.316 54.017 56.287 0.077 0.000 0.834 38 K CB 1.431 34.023 32.500 0.152 0.000 1.102 38 K HN -0.081 nan 8.250 nan 0.000 0.431 39 P HA 0.017 nan 4.420 nan 0.000 0.264 39 P C -0.388 176.969 177.300 0.095 0.000 1.193 39 P CA -0.012 63.119 63.100 0.052 0.000 0.763 39 P CB 0.826 32.526 31.700 0.000 0.000 0.810 40 G N 1.055 109.918 108.800 0.106 0.000 2.658 40 G HA2 0.655 4.615 3.960 -0.000 0.000 0.292 40 G HA3 0.655 4.615 3.960 -0.000 0.000 0.292 40 G C -1.141 173.797 174.900 0.063 0.000 1.320 40 G CA -0.723 44.476 45.100 0.165 0.000 0.933 40 G HN 0.489 nan 8.290 nan 0.000 0.476 41 V N -1.751 118.179 119.914 0.025 0.000 2.876 41 V HA 0.720 4.840 4.120 -0.000 0.000 0.312 41 V C -0.786 175.275 176.094 -0.055 0.000 1.085 41 V CA -1.279 61.033 62.300 0.019 0.000 0.945 41 V CB 1.916 33.733 31.823 -0.011 0.000 1.017 41 V HN 0.581 nan 8.190 nan 0.000 0.428 42 I N 4.342 124.782 120.570 -0.216 0.000 2.331 42 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 42 I C -0.053 175.893 176.117 -0.285 0.000 0.998 42 I CA -0.613 60.459 61.300 -0.379 0.000 1.267 42 I CB 1.191 38.686 38.000 -0.842 0.000 1.386 42 I HN 0.597 nan 8.210 nan 0.000 0.476 43 L N 6.816 127.964 121.223 -0.124 0.000 2.261 43 L HA 0.336 4.676 4.340 -0.000 0.000 0.289 43 L C -0.181 176.658 176.870 -0.051 0.000 1.059 43 L CA -0.569 54.250 54.840 -0.034 0.000 0.816 43 L CB 0.949 43.023 42.059 0.024 0.000 1.191 43 L HN 0.374 nan 8.230 nan 0.000 0.431 44 L N 4.334 125.531 121.223 -0.043 0.000 2.275 44 L HA 0.425 4.765 4.340 -0.000 0.000 0.288 44 L C 0.702 177.598 176.870 0.043 0.000 1.046 44 L CA 0.196 55.029 54.840 -0.012 0.000 0.805 44 L CB 1.564 43.639 42.059 0.026 0.000 1.193 44 L HN 0.673 nan 8.230 nan 0.000 0.426 45 T N 0.742 115.323 114.554 0.045 0.000 2.874 45 T HA 0.305 4.655 4.350 -0.000 0.000 0.281 45 T C 1.094 175.831 174.700 0.061 0.000 0.994 45 T CA -0.464 61.668 62.100 0.052 0.000 1.015 45 T CB 0.890 69.785 68.868 0.045 0.000 1.028 45 T HN 0.691 nan 8.240 nan 0.000 0.523 46 K N 0.192 120.625 120.400 0.055 0.000 2.113 46 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 46 K C 2.341 178.973 176.600 0.053 0.000 1.047 46 K CA 1.444 57.763 56.287 0.053 0.000 0.928 46 K CB -0.149 32.377 32.500 0.043 0.000 0.716 46 K HN 0.513 nan 8.250 nan 0.000 0.446 47 R N -0.519 120.011 120.500 0.049 0.000 2.323 47 R HA 0.023 4.363 4.340 -0.000 0.000 0.198 47 R C 0.901 177.236 176.300 0.059 0.000 0.988 47 R CA 0.566 56.695 56.100 0.048 0.000 1.041 47 R CB 0.307 30.631 30.300 0.039 0.000 0.926 47 R HN 0.419 nan 8.270 nan 0.000 0.476 48 G N 1.753 110.597 108.800 0.072 0.000 2.141 48 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.242 48 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.242 48 G C 0.036 174.987 174.900 0.085 0.000 0.982 48 G CA 0.016 45.173 45.100 0.095 0.000 0.662 48 G HN 0.396 nan 8.290 nan 0.000 0.527 49 R N 0.668 121.206 120.500 0.062 0.000 2.442 49 R HA 0.409 4.748 4.340 -0.000 0.000 0.291 49 R C 0.001 176.321 176.300 0.034 0.000 1.069 49 R CA -0.073 56.058 56.100 0.050 0.000 1.022 49 R CB 0.237 30.563 30.300 0.043 0.000 0.976 49 R HN 0.404 nan 8.270 nan 0.000 0.443 50 Q N 4.811 124.627 119.800 0.027 0.000 2.360 50 Q HA 0.292 4.632 4.340 -0.000 0.000 0.254 50 Q C -0.642 175.356 176.000 -0.003 0.000 0.975 50 Q CA -0.159 55.636 55.803 -0.013 0.000 0.912 50 Q CB 1.564 30.302 28.738 0.001 0.000 1.212 50 Q HN 0.558 nan 8.270 nan 0.000 0.452 51 I N 2.302 122.865 120.570 -0.012 0.000 2.312 51 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 51 I C -0.247 175.885 176.117 0.024 0.000 1.008 51 I CA -0.802 60.514 61.300 0.027 0.000 1.226 51 I CB 1.143 39.176 38.000 0.055 0.000 1.371 51 I HN 0.601 nan 8.210 nan 0.000 0.468 52 c N 6.359 124.992 118.600 0.055 0.000 2.651 52 c HA 0.552 5.122 4.570 -0.000 0.000 0.410 52 c C 0.853 175.086 174.090 0.238 0.000 1.372 52 c CA -0.071 56.327 56.329 0.115 0.000 1.707 52 c CB -1.056 41.490 42.510 0.059 0.000 2.501 52 c HN 0.830 nan 8.230 nan 0.000 0.598 53 A N 3.198 126.133 122.820 0.192 0.000 2.498 53 A HA 0.630 4.950 4.320 -0.000 0.000 0.298 53 A C -1.024 176.315 177.584 -0.407 0.000 1.075 53 A CA -0.388 51.631 52.037 -0.030 0.000 0.714 53 A CB 1.015 19.925 19.000 -0.150 0.000 1.299 53 A HN 0.713 nan 8.150 nan 0.000 0.407 54 D N 2.262 122.131 120.400 -0.884 0.000 2.380 54 D HA 0.362 5.002 4.640 -0.000 0.000 0.230 54 D C -1.583 174.259 176.300 -0.763 0.000 1.154 54 D CA -1.853 51.406 54.000 -1.235 0.000 0.859 54 D CB 1.339 41.387 40.800 -1.254 0.000 1.045 54 D HN 0.177 nan 8.370 nan 0.000 0.495 55 P HA -0.091 nan 4.420 nan 0.000 0.234 55 P C 0.977 178.047 177.300 -0.383 0.000 1.167 55 P CA 0.434 63.264 63.100 -0.450 0.000 0.763 55 P CB 0.119 31.622 31.700 -0.329 0.000 0.835 56 S N -1.684 113.789 115.700 -0.379 0.000 2.561 56 S HA 0.012 4.482 4.470 -0.000 0.000 0.225 56 S C 0.954 175.371 174.600 -0.305 0.000 0.977 56 S CA 0.146 58.174 58.200 -0.288 0.000 0.926 56 S CB -0.603 62.457 63.200 -0.233 0.000 0.769 56 S HN -0.063 nan 8.310 nan 0.000 0.533 57 K N 2.582 122.719 120.400 -0.438 0.000 2.201 57 K HA 0.279 4.599 4.320 -0.000 0.000 0.278 57 K C 0.533 176.856 176.600 -0.462 0.000 1.027 57 K CA -0.300 55.705 56.287 -0.471 0.000 0.909 57 K CB 1.067 33.107 32.500 -0.767 0.000 1.062 57 K HN 0.180 nan 8.250 nan 0.000 0.465 58 N N 3.564 122.107 118.700 -0.261 0.000 2.104 58 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 58 N C 1.486 176.914 175.510 -0.137 0.000 1.024 58 N CA 1.740 54.690 53.050 -0.167 0.000 0.853 58 N CB -0.004 38.446 38.487 -0.061 0.000 1.008 58 N HN 0.771 nan 8.380 nan 0.000 0.424 59 W N -0.125 121.109 121.300 -0.109 0.000 2.374 59 W HA -0.051 4.609 4.660 -0.000 0.000 0.288 59 W C 1.216 177.657 176.519 -0.131 0.000 1.218 59 W CA 0.508 57.791 57.345 -0.103 0.000 1.245 59 W CB -0.998 28.412 29.460 -0.083 0.000 1.126 59 W HN -0.111 nan 8.180 nan 0.000 0.545 60 V N 2.367 121.797 119.914 -0.808 0.000 2.358 60 V HA -0.244 3.875 4.120 -0.000 0.000 0.246 60 V C 2.844 178.662 176.094 -0.460 0.000 1.047 60 V CA 2.130 63.977 62.300 -0.755 0.000 1.035 60 V CB -0.905 30.304 31.823 -1.022 0.000 0.658 60 V HN 0.097 nan 8.190 nan 0.000 0.452 61 R N -0.236 120.014 120.500 -0.417 0.000 2.120 61 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 61 R C 2.387 178.539 176.300 -0.248 0.000 1.123 61 R CA 1.535 57.427 56.100 -0.346 0.000 0.975 61 R CB -0.272 29.867 30.300 -0.267 0.000 0.866 61 R HN 0.627 nan 8.270 nan 0.000 0.446 62 Q N 0.280 119.989 119.800 -0.151 0.000 2.123 62 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 62 Q C 2.210 178.172 176.000 -0.064 0.000 0.966 62 Q CA 0.963 56.722 55.803 -0.073 0.000 0.845 62 Q CB 0.024 28.760 28.738 -0.004 0.000 0.907 62 Q HN 0.343 nan 8.270 nan 0.000 0.439 63 L N -0.052 121.137 121.223 -0.056 0.000 2.046 63 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 63 L C 2.438 179.226 176.870 -0.137 0.000 1.077 63 L CA 0.980 55.796 54.840 -0.041 0.000 0.747 63 L CB -0.307 41.767 42.059 0.025 0.000 0.896 63 L HN 0.323 nan 8.230 nan 0.000 0.432 64 M N -0.837 118.560 119.600 -0.338 0.000 2.065 64 M HA -0.297 4.183 4.480 -0.000 0.000 0.259 64 M C 2.372 178.507 176.300 -0.275 0.000 1.069 64 M CA 1.908 56.803 55.300 -0.675 0.000 1.110 64 M CB -0.426 31.523 32.600 -1.085 0.000 1.328 64 M HN 0.227 nan 8.290 nan 0.000 0.405 65 Q N -0.258 119.439 119.800 -0.172 0.000 2.152 65 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 65 Q C 1.800 177.818 176.000 0.030 0.000 0.985 65 Q CA 1.176 56.959 55.803 -0.033 0.000 0.863 65 Q CB -0.144 28.567 28.738 -0.045 0.000 0.904 65 Q HN 0.361 nan 8.270 nan 0.000 0.422 66 R N -0.294 120.217 120.500 0.017 0.000 2.323 66 R HA 0.161 4.500 4.340 -0.000 0.000 0.198 66 R C 0.374 176.727 176.300 0.089 0.000 0.988 66 R CA 0.405 56.532 56.100 0.046 0.000 1.041 66 R CB -0.287 30.034 30.300 0.034 0.000 0.926 66 R HN 0.216 nan 8.270 nan 0.000 0.476 67 L N 1.585 122.898 121.223 0.150 0.000 2.341 67 L HA 0.469 4.809 4.340 -0.000 0.000 0.267 67 L C -2.291 174.760 176.870 0.301 0.000 1.009 67 L CA -2.487 52.490 54.840 0.227 0.000 0.819 67 L CB 2.342 44.585 42.059 0.308 0.000 1.323 67 L HN -0.190 nan 8.230 nan 0.000 0.425 68 P HA 0.148 nan 4.420 nan 0.000 0.275 68 P C -1.075 176.198 177.300 -0.045 0.000 1.227 68 P CA -0.348 62.810 63.100 0.097 0.000 0.781 68 P CB 0.997 32.724 31.700 0.044 0.000 0.906 69 A N 4.329 127.011 122.820 -0.230 0.000 2.269 69 A HA 0.577 4.896 4.320 -0.000 0.000 0.302 69 A C -0.133 177.207 177.584 -0.406 0.000 1.266 69 A CA -0.467 51.113 52.037 -0.761 0.000 0.894 69 A CB -0.454 18.048 19.000 -0.830 0.000 1.147 69 A HN 0.506 nan 8.150 nan 0.000 0.537 70 I N 2.377 122.746 120.570 -0.335 0.000 2.500 70 I HA 0.403 4.573 4.170 -0.000 0.000 0.286 70 I C 0.567 176.599 176.117 -0.142 0.000 1.063 70 I CA -0.404 60.803 61.300 -0.156 0.000 1.062 70 I CB 1.971 39.936 38.000 -0.059 0.000 1.223 70 I HN 0.723 nan 8.210 nan 0.000 0.435 71 A N 3.869 126.595 122.820 -0.157 0.000 2.511 71 A HA 0.084 4.403 4.320 -0.000 0.000 0.242 71 A C 0.685 178.120 177.584 -0.247 0.000 1.069 71 A CA 0.328 52.247 52.037 -0.197 0.000 0.763 71 A CB 0.052 18.974 19.000 -0.129 0.000 1.001 71 A HN 0.839 nan 8.150 nan 0.000 0.498 72 H N 0.575 119.228 119.070 -0.695 0.000 2.372 72 H HA 0.102 4.658 4.556 -0.000 0.000 0.301 72 H C 0.432 175.555 175.328 -0.342 0.000 1.065 72 H CA 1.922 57.527 56.048 -0.738 0.000 1.364 72 H CB 0.156 29.107 29.762 -1.352 0.000 1.406 72 H HN 0.797 nan 8.280 nan 0.000 0.521 73 H N 0.000 118.952 119.070 -0.197 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 55.958 56.048 -0.150 0.000 1.023 73 H CB 0.000 29.698 29.762 -0.107 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496