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 1nvi_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVKVLFFAQV RELVGTDATE VAADFPTVEA LRQHMAAQSD RWALALEDGK DATA SEQUENCE LLAAVNQTLV SFDHPLTDGD EVAFFPPVTG G 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 V N 3.898 123.839 119.914 0.046 0.000 2.638 2 V HA 0.499 4.618 4.120 -0.001 0.000 0.306 2 V C -0.740 175.366 176.094 0.021 0.000 1.052 2 V CA -0.714 61.609 62.300 0.038 0.000 0.885 2 V CB 2.410 34.281 31.823 0.079 0.000 0.999 2 V HN 0.851 nan 8.190 nan 0.000 0.424 3 K N 4.606 124.999 120.400 -0.012 0.000 2.248 3 K HA 0.665 4.985 4.320 -0.001 0.000 0.281 3 K C -1.211 175.335 176.600 -0.090 0.000 1.054 3 K CA -0.340 55.929 56.287 -0.030 0.000 0.903 3 K CB 1.315 33.799 32.500 -0.027 0.000 1.077 3 K HN 0.480 nan 8.250 nan 0.000 0.474 4 V N 6.470 126.310 119.914 -0.123 0.000 2.417 4 V HA 0.391 4.510 4.120 -0.001 0.000 0.291 4 V C -0.232 175.536 176.094 -0.544 0.000 1.024 4 V CA -0.882 61.243 62.300 -0.292 0.000 0.861 4 V CB 1.105 32.822 31.823 -0.177 0.000 0.985 4 V HN 0.695 nan 8.190 nan 0.000 0.436 5 L N 4.687 125.545 121.223 -0.607 0.000 2.330 5 L HA 0.723 5.063 4.340 -0.001 0.000 0.271 5 L C -1.003 175.357 176.870 -0.849 0.000 1.013 5 L CA -0.401 54.058 54.840 -0.636 0.000 0.816 5 L CB 1.879 43.779 42.059 -0.264 0.000 1.287 5 L HN 0.469 nan 8.230 nan 0.000 0.435 6 F N 0.591 120.343 119.950 -0.331 0.000 2.576 6 F HA 0.656 5.182 4.527 -0.002 0.000 0.313 6 F C -0.513 174.896 175.800 -0.651 0.000 1.078 6 F CA -0.592 57.281 58.000 -0.212 0.000 0.921 6 F CB 1.914 40.869 39.000 -0.075 0.000 1.232 6 F HN 0.104 nan 8.300 nan 0.000 0.459 7 F N 0.471 120.635 119.950 0.356 0.000 2.613 7 F HA 0.723 5.246 4.527 -0.006 0.000 0.314 7 F C 0.600 176.508 175.800 0.180 0.000 1.075 7 F CA -0.529 57.594 58.000 0.206 0.000 0.945 7 F CB 1.476 40.545 39.000 0.114 0.000 1.310 7 F HN 0.819 nan 8.300 nan 0.000 0.467 8 A N 1.133 124.132 122.820 0.298 0.000 5.585 8 A HA -0.378 3.942 4.320 -0.001 0.000 0.295 8 A C 1.414 179.070 177.584 0.120 0.000 1.985 8 A CA 1.658 53.804 52.037 0.182 0.000 0.716 8 A CB -1.630 17.480 19.000 0.183 0.000 1.237 8 A HN 0.839 nan 8.150 nan 0.000 0.371 9 Q N -1.312 118.548 119.800 0.099 0.000 2.152 9 Q HA -0.047 4.293 4.340 -0.001 0.000 0.206 9 Q C 2.073 178.087 176.000 0.023 0.000 0.985 9 Q CA 2.274 58.106 55.803 0.048 0.000 0.863 9 Q CB -0.438 28.328 28.738 0.046 0.000 0.904 9 Q HN 0.741 nan 8.270 nan 0.000 0.422 10 V N 0.490 120.454 119.914 0.084 0.000 2.295 10 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 10 V C 2.301 178.351 176.094 -0.074 0.000 1.049 10 V CA 2.112 64.441 62.300 0.047 0.000 1.024 10 V CB -0.586 31.374 31.823 0.229 0.000 0.648 10 V HN 0.353 nan 8.190 nan 0.000 0.447 11 R N 0.139 120.653 120.500 0.024 0.000 2.083 11 R HA -0.209 4.131 4.340 -0.001 0.000 0.237 11 R C 2.300 178.521 176.300 -0.132 0.000 1.137 11 R CA 2.105 58.176 56.100 -0.048 0.000 0.951 11 R CB -0.243 30.074 30.300 0.028 0.000 0.851 11 R HN 0.635 nan 8.270 nan 0.000 0.434 12 E N 0.325 120.476 120.200 -0.081 0.000 2.077 12 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 12 E C 2.135 178.639 176.600 -0.159 0.000 0.989 12 E CA 1.461 57.805 56.400 -0.093 0.000 0.800 12 E CB -0.092 29.578 29.700 -0.050 0.000 0.746 12 E HN 0.376 nan 8.360 nan 0.000 0.452 13 L N 0.614 121.721 121.223 -0.193 0.000 2.072 13 L HA -0.119 4.220 4.340 -0.001 0.000 0.205 13 L C 2.646 179.257 176.870 -0.432 0.000 1.079 13 L CA 0.720 55.408 54.840 -0.252 0.000 0.752 13 L CB -0.421 41.511 42.059 -0.213 0.000 0.906 13 L HN 0.138 nan 8.230 nan 0.000 0.436 14 V N -2.702 116.839 119.914 -0.621 0.000 2.871 14 V HA 0.228 4.348 4.120 -0.001 0.000 0.256 14 V C 1.510 177.194 176.094 -0.684 0.000 1.082 14 V CA 0.892 62.566 62.300 -1.044 0.000 1.105 14 V CB -0.689 30.134 31.823 -1.667 0.000 0.713 14 V HN 0.566 nan 8.190 nan 0.000 0.473 15 G N -0.404 108.151 108.800 -0.408 0.000 2.143 15 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.248 15 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.248 15 G C 0.233 175.042 174.900 -0.153 0.000 0.991 15 G CA 0.740 45.702 45.100 -0.231 0.000 0.689 15 G HN 1.269 nan 8.290 nan 0.000 0.522 16 T N -1.763 112.692 114.554 -0.165 0.000 2.889 16 T HA 0.527 4.877 4.350 -0.001 0.000 0.315 16 T C 0.320 175.072 174.700 0.088 0.000 1.291 16 T CA 0.315 62.408 62.100 -0.012 0.000 1.028 16 T CB 1.316 70.227 68.868 0.071 0.000 1.235 16 T HN -0.128 nan 8.240 nan 0.000 0.491 17 D N 1.344 121.798 120.400 0.090 0.000 2.194 17 D HA 0.363 5.003 4.640 -0.001 0.000 0.204 17 D C 0.619 176.966 176.300 0.077 0.000 0.964 17 D CA 1.063 55.088 54.000 0.041 0.000 0.846 17 D CB 0.324 41.114 40.800 -0.018 0.000 0.962 17 D HN 0.789 nan 8.370 nan 0.000 0.490 18 A N -1.107 121.816 122.820 0.172 0.000 2.599 18 A HA 0.561 4.881 4.320 -0.001 0.000 0.294 18 A C -1.002 176.695 177.584 0.188 0.000 1.055 18 A CA -0.502 51.581 52.037 0.076 0.000 0.683 18 A CB 1.891 20.883 19.000 -0.013 0.000 1.278 18 A HN -0.103 nan 8.150 nan 0.000 0.412 19 T N 0.296 114.943 114.554 0.155 0.000 2.982 19 T HA 0.527 4.876 4.350 -0.001 0.000 0.321 19 T C -1.713 173.048 174.700 0.101 0.000 1.229 19 T CA -0.275 61.934 62.100 0.181 0.000 1.044 19 T CB 1.381 70.446 68.868 0.329 0.000 1.184 19 T HN 0.597 nan 8.240 nan 0.000 0.477 20 E N 2.202 122.451 120.200 0.083 0.000 2.081 20 E HA 0.447 4.797 4.350 -0.001 0.000 0.276 20 E C -0.501 176.141 176.600 0.070 0.000 0.950 20 E CA -0.645 55.789 56.400 0.058 0.000 0.776 20 E CB 1.807 31.531 29.700 0.041 0.000 1.094 20 E HN 0.423 nan 8.360 nan 0.000 0.402 21 V N 1.959 121.922 119.914 0.082 0.000 2.350 21 V HA 0.550 4.670 4.120 -0.001 0.000 0.276 21 V C -0.004 176.140 176.094 0.084 0.000 1.028 21 V CA -0.439 61.922 62.300 0.101 0.000 0.860 21 V CB 0.927 32.840 31.823 0.150 0.000 0.990 21 V HN 0.679 nan 8.190 nan 0.000 0.453 22 A N 5.792 128.641 122.820 0.050 0.000 3.056 22 A HA 0.852 5.171 4.320 -0.001 0.000 0.274 22 A C 0.531 178.101 177.584 -0.023 0.000 1.661 22 A CA 0.387 52.431 52.037 0.013 0.000 1.363 22 A CB -0.823 18.180 19.000 0.006 0.000 1.139 22 A HN 2.120 nan 8.150 nan 0.000 0.598 23 A N 0.973 123.765 122.820 -0.047 0.000 2.605 23 A HA 0.610 4.930 4.320 -0.001 0.000 0.294 23 A C -1.333 176.041 177.584 -0.350 0.000 1.062 23 A CA -0.558 51.347 52.037 -0.221 0.000 0.682 23 A CB 0.854 19.688 19.000 -0.277 0.000 1.278 23 A HN 0.529 nan 8.150 nan 0.000 0.410 24 D N 0.007 120.091 120.400 -0.525 0.000 2.177 24 D HA 0.689 5.329 4.640 -0.001 0.000 0.247 24 D C -1.118 174.678 176.300 -0.840 0.000 1.063 24 D CA 0.167 53.906 54.000 -0.436 0.000 0.867 24 D CB 0.460 41.108 40.800 -0.254 0.000 1.168 24 D HN 0.267 nan 8.370 nan 0.000 0.445 25 F N 2.885 122.793 119.950 -0.069 0.000 2.576 25 F HA 0.357 4.884 4.527 -0.001 0.000 0.313 25 F C -1.284 174.497 175.800 -0.031 0.000 1.078 25 F CA -1.641 56.315 58.000 -0.073 0.000 0.921 25 F CB 2.076 41.034 39.000 -0.069 0.000 1.232 25 F HN 0.255 nan 8.300 nan 0.000 0.459 26 P HA -0.022 nan 4.420 nan 0.000 0.217 26 P C 0.161 177.518 177.300 0.095 0.000 1.151 26 P CA 1.255 64.407 63.100 0.088 0.000 0.828 26 P CB 0.224 31.968 31.700 0.073 0.000 0.788 27 T N -5.230 109.404 114.554 0.133 0.000 2.841 27 T HA 0.375 4.724 4.350 -0.001 0.000 0.296 27 T C 1.025 175.797 174.700 0.120 0.000 1.166 27 T CA -0.717 61.451 62.100 0.113 0.000 1.007 27 T CB 1.480 70.416 68.868 0.113 0.000 1.253 27 T HN -0.273 nan 8.240 nan 0.000 0.511 28 V N 0.824 120.789 119.914 0.087 0.000 2.324 28 V HA -0.153 3.967 4.120 -0.001 0.000 0.250 28 V C 2.826 179.037 176.094 0.196 0.000 1.060 28 V CA 2.658 64.988 62.300 0.050 0.000 1.042 28 V CB -0.970 30.749 31.823 -0.173 0.000 0.650 28 V HN 1.053 nan 8.190 nan 0.000 0.450 29 E N 0.774 121.125 120.200 0.251 0.000 2.077 29 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 29 E C 2.092 178.799 176.600 0.179 0.000 0.989 29 E CA 1.716 58.300 56.400 0.305 0.000 0.800 29 E CB -0.518 29.344 29.700 0.270 0.000 0.746 29 E HN 0.514 nan 8.360 nan 0.000 0.452 30 A N 0.544 123.455 122.820 0.152 0.000 1.902 30 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 30 A C 2.226 179.787 177.584 -0.038 0.000 1.181 30 A CA 1.540 53.670 52.037 0.155 0.000 0.623 30 A CB -0.856 18.275 19.000 0.219 0.000 0.818 30 A HN 0.399 nan 8.150 nan 0.000 0.443 31 L N -0.078 121.012 121.223 -0.221 0.000 2.017 31 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 31 L C 2.448 179.187 176.870 -0.219 0.000 1.073 31 L CA 2.453 56.929 54.840 -0.606 0.000 0.745 31 L CB -0.613 41.287 42.059 -0.265 0.000 0.894 31 L HN 0.458 nan 8.230 nan 0.000 0.432 32 R N -0.799 119.715 120.500 0.022 0.000 2.083 32 R HA -0.212 4.128 4.340 -0.001 0.000 0.237 32 R C 2.292 178.542 176.300 -0.083 0.000 1.137 32 R CA 2.179 58.223 56.100 -0.093 0.000 0.951 32 R CB -0.314 29.973 30.300 -0.022 0.000 0.851 32 R HN 0.587 nan 8.270 nan 0.000 0.434 33 Q N -0.995 118.795 119.800 -0.015 0.000 2.050 33 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 33 Q C 2.146 178.096 176.000 -0.083 0.000 0.980 33 Q CA 1.537 57.320 55.803 -0.033 0.000 0.840 33 Q CB -0.174 28.566 28.738 0.004 0.000 0.898 33 Q HN 0.613 nan 8.270 nan 0.000 0.424 34 H N -0.354 118.623 119.070 -0.155 0.000 2.423 34 H HA -0.039 4.516 4.556 -0.001 0.000 0.297 34 H C 2.079 177.288 175.328 -0.198 0.000 1.075 34 H CA 1.129 57.092 56.048 -0.143 0.000 1.342 34 H CB 0.092 29.773 29.762 -0.135 0.000 1.395 34 H HN 0.307 nan 8.280 nan 0.000 0.530 35 M N -0.006 119.513 119.600 -0.135 0.000 2.156 35 M HA -0.063 4.416 4.480 -0.001 0.000 0.264 35 M C 2.826 179.003 176.300 -0.204 0.000 1.067 35 M CA 1.133 56.276 55.300 -0.263 0.000 1.131 35 M CB -0.132 32.385 32.600 -0.139 0.000 1.368 35 M HN 0.198 nan 8.290 nan 0.000 0.416 36 A N 0.508 123.294 122.820 -0.058 0.000 1.933 36 A HA -0.035 4.285 4.320 -0.001 0.000 0.218 36 A C 2.227 179.810 177.584 -0.002 0.000 1.175 36 A CA 1.814 53.866 52.037 0.026 0.000 0.628 36 A CB -0.811 18.178 19.000 -0.019 0.000 0.814 36 A HN 0.510 nan 8.150 nan 0.000 0.444 37 A N -0.929 121.844 122.820 -0.079 0.000 2.239 37 A HA -0.002 4.318 4.320 -0.001 0.000 0.209 37 A C 1.875 179.408 177.584 -0.086 0.000 1.171 37 A CA 0.971 52.958 52.037 -0.083 0.000 0.768 37 A CB -0.423 18.498 19.000 -0.130 0.000 0.790 37 A HN 0.685 nan 8.150 nan 0.000 0.478 38 Q N 0.087 119.796 119.800 -0.150 0.000 2.084 38 Q HA -0.045 4.295 4.340 -0.001 0.000 0.202 38 Q C 0.785 176.773 176.000 -0.021 0.000 0.978 38 Q CA 1.308 56.998 55.803 -0.188 0.000 0.844 38 Q CB -0.087 28.309 28.738 -0.570 0.000 0.898 38 Q HN 0.788 nan 8.270 nan 0.000 0.426 39 S N -2.052 113.706 115.700 0.096 0.000 2.643 39 S HA 0.112 4.582 4.470 -0.001 0.000 0.266 39 S C -0.536 174.148 174.600 0.141 0.000 1.130 39 S CA -0.765 57.519 58.200 0.141 0.000 0.817 39 S CB 0.587 63.915 63.200 0.214 0.000 1.107 39 S HN -0.063 nan 8.310 nan 0.000 0.471 40 D N 1.145 121.593 120.400 0.080 0.000 2.149 40 D HA -0.104 4.535 4.640 -0.001 0.000 0.198 40 D C 2.080 178.397 176.300 0.027 0.000 0.990 40 D CA 1.891 55.916 54.000 0.042 0.000 0.839 40 D CB -0.337 40.473 40.800 0.016 0.000 0.948 40 D HN 0.675 nan 8.370 nan 0.000 0.460 41 R N -0.392 120.115 120.500 0.011 0.000 2.090 41 R HA -0.109 4.231 4.340 -0.001 0.000 0.228 41 R C 2.057 178.268 176.300 -0.147 0.000 1.110 41 R CA 0.910 56.950 56.100 -0.100 0.000 0.973 41 R CB -0.872 29.322 30.300 -0.177 0.000 0.869 41 R HN 0.193 nan 8.270 nan 0.000 0.440 42 W N 1.184 122.431 121.300 -0.089 0.000 2.388 42 W HA 0.067 4.727 4.660 -0.000 0.000 0.294 42 W C 2.681 179.138 176.519 -0.102 0.000 1.212 42 W CA 1.393 58.673 57.345 -0.109 0.000 1.271 42 W CB -0.156 29.250 29.460 -0.089 0.000 1.126 42 W HN 0.295 nan 8.180 nan 0.000 0.535 43 A N -0.420 122.484 122.820 0.139 0.000 1.898 43 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 43 A C 1.927 179.512 177.584 0.001 0.000 1.181 43 A CA 1.204 53.270 52.037 0.049 0.000 0.620 43 A CB -0.910 18.107 19.000 0.028 0.000 0.819 43 A HN 0.194 nan 8.150 nan 0.000 0.442 44 L N -0.219 120.994 121.223 -0.017 0.000 2.017 44 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 44 L C 2.833 179.668 176.870 -0.058 0.000 1.073 44 L CA 2.193 57.007 54.840 -0.042 0.000 0.745 44 L CB -1.391 40.634 42.059 -0.057 0.000 0.894 44 L HN 0.412 nan 8.230 nan 0.000 0.432 45 A N -1.291 121.474 122.820 -0.092 0.000 1.930 45 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 45 A C 2.048 179.596 177.584 -0.060 0.000 1.175 45 A CA 1.378 53.345 52.037 -0.117 0.000 0.627 45 A CB -0.399 18.442 19.000 -0.263 0.000 0.815 45 A HN 0.444 nan 8.150 nan 0.000 0.443 46 L N -0.505 120.690 121.223 -0.047 0.000 2.728 46 L HA 0.187 4.527 4.340 -0.001 0.000 0.238 46 L C 0.753 177.573 176.870 -0.084 0.000 1.143 46 L CA -0.318 54.473 54.840 -0.083 0.000 0.937 46 L CB 0.016 42.007 42.059 -0.113 0.000 1.225 46 L HN 0.442 nan 8.230 nan 0.000 0.507 47 E N 1.583 121.748 120.200 -0.058 0.000 2.415 47 E HA 0.071 4.420 4.350 -0.001 0.000 0.262 47 E C -0.958 175.597 176.600 -0.074 0.000 1.038 47 E CA 0.407 56.770 56.400 -0.062 0.000 0.921 47 E CB 0.529 30.202 29.700 -0.044 0.000 0.950 47 E HN 0.080 nan 8.360 nan 0.000 0.438 48 D N 0.374 120.715 120.400 -0.097 0.000 10.688 48 D HA -0.031 4.609 4.640 -0.001 0.000 0.296 48 D C -0.119 176.083 176.300 -0.163 0.000 3.122 48 D CA 0.639 54.579 54.000 -0.099 0.000 2.889 48 D CB -0.672 40.092 40.800 -0.060 0.000 1.387 48 D HN 0.536 nan 8.370 nan 0.000 0.952 49 G N 0.314 109.035 108.800 -0.131 0.000 2.985 49 G HA2 0.024 3.984 3.960 -0.001 0.000 0.209 49 G HA3 0.024 3.984 3.960 -0.001 0.000 0.209 49 G C 1.166 176.001 174.900 -0.108 0.000 1.165 49 G CA 0.932 45.943 45.100 -0.149 0.000 0.776 49 G HN 0.369 nan 8.290 nan 0.000 0.541 50 K N -0.297 120.060 120.400 -0.072 0.000 2.284 50 K HA 0.216 4.535 4.320 -0.001 0.000 0.198 50 K C 0.937 177.539 176.600 0.004 0.000 1.048 50 K CA -0.381 55.894 56.287 -0.020 0.000 0.987 50 K CB -0.488 32.015 32.500 0.006 0.000 0.800 50 K HN 0.139 nan 8.250 nan 0.000 0.486 51 L N 2.306 123.514 121.223 -0.026 0.000 2.559 51 L HA 0.105 4.444 4.340 -0.001 0.000 0.282 51 L C -0.425 176.548 176.870 0.173 0.000 1.232 51 L CA 0.484 55.363 54.840 0.064 0.000 0.885 51 L CB 0.169 42.252 42.059 0.040 0.000 1.131 51 L HN 0.250 nan 8.230 nan 0.000 0.498 52 L N 4.737 126.050 121.223 0.151 0.000 2.332 52 L HA 0.870 5.209 4.340 -0.001 0.000 0.269 52 L C -0.156 176.531 176.870 -0.305 0.000 1.016 52 L CA -0.737 54.112 54.840 0.016 0.000 0.809 52 L CB 1.582 43.568 42.059 -0.121 0.000 1.280 52 L HN 0.793 nan 8.230 nan 0.000 0.447 53 A N 1.003 123.546 122.820 -0.461 0.000 2.515 53 A HA 0.895 5.215 4.320 -0.001 0.000 0.298 53 A C -1.321 175.971 177.584 -0.486 0.000 1.059 53 A CA -0.436 51.187 52.037 -0.689 0.000 0.698 53 A CB 1.882 20.297 19.000 -0.975 0.000 1.289 53 A HN 0.739 nan 8.150 nan 0.000 0.404 54 A N 0.824 123.423 122.820 -0.367 0.000 2.386 54 A HA 0.747 5.067 4.320 -0.001 0.000 0.311 54 A C -1.128 176.305 177.584 -0.252 0.000 1.068 54 A CA -0.508 51.428 52.037 -0.169 0.000 0.743 54 A CB 1.490 20.550 19.000 0.101 0.000 1.258 54 A HN 1.358 nan 8.150 nan 0.000 0.429 55 V N 3.048 122.801 119.914 -0.268 0.000 2.448 55 V HA 0.320 4.439 4.120 -0.001 0.000 0.295 55 V C -0.136 175.869 176.094 -0.149 0.000 1.025 55 V CA -0.761 61.400 62.300 -0.232 0.000 0.859 55 V CB 1.274 32.924 31.823 -0.289 0.000 0.988 55 V HN 0.981 nan 8.190 nan 0.000 0.431 56 N N 4.342 122.988 118.700 -0.091 0.000 2.716 56 N HA -0.230 4.510 4.740 -0.001 0.000 0.250 56 N C 0.586 176.067 175.510 -0.049 0.000 1.033 56 N CA 1.286 54.304 53.050 -0.054 0.000 0.727 56 N CB -0.844 37.623 38.487 -0.033 0.000 0.950 56 N HN 0.986 nan 8.380 nan 0.000 0.541 57 Q N -3.701 116.071 119.800 -0.047 0.000 2.502 57 Q HA -0.196 4.144 4.340 -0.001 0.000 0.273 57 Q C -0.861 175.115 176.000 -0.040 0.000 1.127 57 Q CA 1.352 57.134 55.803 -0.035 0.000 0.952 57 Q CB -1.836 26.882 28.738 -0.034 0.000 1.333 57 Q HN 0.504 nan 8.270 nan 0.000 0.494 58 T N 0.636 115.154 114.554 -0.060 0.000 2.841 58 T HA 0.548 4.897 4.350 -0.001 0.000 0.285 58 T C 0.170 174.823 174.700 -0.080 0.000 0.991 58 T CA -0.755 61.308 62.100 -0.063 0.000 0.966 58 T CB 1.289 70.111 68.868 -0.078 0.000 0.962 58 T HN 0.161 nan 8.240 nan 0.000 0.438 59 L N 3.017 124.226 121.223 -0.023 0.000 2.514 59 L HA 0.437 4.776 4.340 -0.001 0.000 0.280 59 L C -0.128 176.692 176.870 -0.084 0.000 1.223 59 L CA 0.036 54.869 54.840 -0.012 0.000 0.864 59 L CB 0.399 42.489 42.059 0.052 0.000 1.118 59 L HN 0.329 nan 8.230 nan 0.000 0.494 60 V N 1.673 121.513 119.914 -0.124 0.000 3.048 60 V HA 0.274 4.394 4.120 -0.001 0.000 0.303 60 V C -0.225 175.833 176.094 -0.060 0.000 1.214 60 V CA -0.614 61.587 62.300 -0.165 0.000 0.984 60 V CB 2.822 34.377 31.823 -0.446 0.000 1.054 60 V HN 0.928 nan 8.190 nan 0.000 0.430 61 S N 3.137 118.871 115.700 0.057 0.000 2.600 61 S HA 0.366 4.836 4.470 -0.001 0.000 0.265 61 S C 0.532 175.236 174.600 0.175 0.000 1.325 61 S CA -0.007 58.295 58.200 0.169 0.000 1.002 61 S CB 0.444 63.742 63.200 0.164 0.000 0.921 61 S HN 0.483 nan 8.310 nan 0.000 0.554 62 F N 1.172 121.164 119.950 0.069 0.000 2.748 62 F HA 0.076 4.603 4.527 -0.001 0.000 0.299 62 F C 1.802 177.660 175.800 0.097 0.000 1.154 62 F CA 0.472 58.525 58.000 0.088 0.000 1.446 62 F CB -0.336 38.712 39.000 0.080 0.000 1.112 62 F HN 0.711 nan 8.300 nan 0.000 0.584 63 D N -1.967 118.567 120.400 0.223 0.000 2.340 63 D HA -0.101 4.539 4.640 -0.001 0.000 0.220 63 D C 0.398 176.765 176.300 0.111 0.000 1.039 63 D CA -0.027 54.061 54.000 0.146 0.000 0.866 63 D CB -1.368 39.497 40.800 0.109 0.000 0.913 63 D HN 0.251 nan 8.370 nan 0.000 0.523 64 H N 2.099 121.183 119.070 0.023 0.000 2.964 64 H HA 0.156 4.712 4.556 0.001 0.000 0.328 64 H C -2.000 173.326 175.328 -0.004 0.000 1.030 64 H CA -0.994 55.050 56.048 -0.007 0.000 1.445 64 H CB 0.642 30.374 29.762 -0.050 0.000 1.449 64 H HN -0.020 nan 8.280 nan 0.000 0.581 65 P HA 0.045 nan 4.420 nan 0.000 0.272 65 P C -0.745 176.570 177.300 0.026 0.000 1.223 65 P CA 0.057 63.110 63.100 -0.080 0.000 0.784 65 P CB 1.128 32.743 31.700 -0.141 0.000 0.923 66 L N 1.836 123.088 121.223 0.050 0.000 2.346 66 L HA 0.561 4.901 4.340 -0.001 0.000 0.274 66 L C 0.538 177.431 176.870 0.038 0.000 1.007 66 L CA -0.382 54.498 54.840 0.065 0.000 0.818 66 L CB 2.155 44.270 42.059 0.093 0.000 1.284 66 L HN 0.420 nan 8.230 nan 0.000 0.424 67 T N -2.344 112.228 114.554 0.029 0.000 2.901 67 T HA 0.252 4.602 4.350 -0.001 0.000 0.293 67 T C -0.814 173.893 174.700 0.012 0.000 1.084 67 T CA -0.885 61.222 62.100 0.012 0.000 1.008 67 T CB 1.869 70.739 68.868 0.004 0.000 1.170 67 T HN 0.486 nan 8.240 nan 0.000 0.509 68 D N -0.089 120.311 120.400 -0.000 0.000 2.648 68 D HA 0.327 4.966 4.640 -0.001 0.000 0.229 68 D C 1.541 177.841 176.300 0.001 0.000 1.119 68 D CA 2.253 56.252 54.000 -0.002 0.000 0.850 68 D CB -0.364 40.429 40.800 -0.011 0.000 1.169 68 D HN 1.076 nan 8.370 nan 0.000 0.489 69 G N 3.036 111.837 108.800 0.002 0.000 2.195 69 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.246 69 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.246 69 G C 0.113 175.011 174.900 -0.003 0.000 0.984 69 G CA 0.121 45.220 45.100 -0.000 0.000 0.633 69 G HN 0.641 nan 8.290 nan 0.000 0.525 70 D N 0.824 121.223 120.400 -0.002 0.000 2.362 70 D HA 0.441 5.080 4.640 -0.001 0.000 0.242 70 D C 0.454 176.736 176.300 -0.030 0.000 1.132 70 D CA 0.163 54.156 54.000 -0.012 0.000 0.907 70 D CB 1.049 41.846 40.800 -0.006 0.000 1.195 70 D HN 0.496 nan 8.370 nan 0.000 0.429 71 E N 0.876 121.048 120.200 -0.046 0.000 2.134 71 E HA 0.410 4.760 4.350 -0.001 0.000 0.278 71 E C -1.395 175.133 176.600 -0.119 0.000 0.959 71 E CA -0.671 55.688 56.400 -0.068 0.000 0.783 71 E CB 0.894 30.567 29.700 -0.044 0.000 1.095 71 E HN 0.050 nan 8.360 nan 0.000 0.399 72 V N 2.895 122.699 119.914 -0.183 0.000 2.604 72 V HA 0.752 4.872 4.120 -0.001 0.000 0.305 72 V C -0.361 175.499 176.094 -0.391 0.000 1.043 72 V CA -0.755 61.349 62.300 -0.326 0.000 0.888 72 V CB 1.490 33.066 31.823 -0.412 0.000 0.995 72 V HN 0.789 nan 8.190 nan 0.000 0.429 73 A N 4.215 126.796 122.820 -0.399 0.000 2.371 73 A HA 0.915 5.235 4.320 -0.001 0.000 0.311 73 A C -1.271 176.078 177.584 -0.392 0.000 1.068 73 A CA -0.400 51.529 52.037 -0.180 0.000 0.744 73 A CB 1.041 20.240 19.000 0.331 0.000 1.239 73 A HN 0.655 nan 8.150 nan 0.000 0.435 74 F N 1.932 121.920 119.950 0.063 0.000 2.482 74 F HA 0.751 5.278 4.527 -0.001 0.000 0.331 74 F C -0.259 175.707 175.800 0.275 0.000 1.115 74 F CA -0.369 57.646 58.000 0.025 0.000 0.955 74 F CB 1.845 40.968 39.000 0.205 0.000 1.136 74 F HN 0.640 nan 8.300 nan 0.000 0.452 75 F N 1.495 121.707 119.950 0.437 0.000 2.741 75 F HA 0.731 5.261 4.527 0.006 0.000 0.311 75 F C -3.359 172.588 175.800 0.245 0.000 1.149 75 F CA -3.234 54.968 58.000 0.338 0.000 0.930 75 F CB 0.416 39.610 39.000 0.324 0.000 1.312 75 F HN 0.039 nan 8.300 nan 0.000 0.450 76 P HA 0.360 nan 4.420 nan 0.000 0.275 76 P C -2.741 174.750 177.300 0.317 0.000 1.266 76 P CA -1.357 61.913 63.100 0.284 0.000 0.793 76 P CB 0.044 31.865 31.700 0.203 0.000 1.074 77 P HA -0.063 nan 4.420 nan 0.000 0.263 77 P C -0.361 177.028 177.300 0.150 0.000 1.175 77 P CA 0.274 63.477 63.100 0.171 0.000 0.761 77 P CB -0.082 31.681 31.700 0.105 0.000 0.794 78 V N 1.094 121.086 119.914 0.130 0.000 2.924 78 V HA 0.422 4.541 4.120 -0.001 0.000 0.305 78 V C 0.801 176.913 176.094 0.031 0.000 1.073 78 V CA 0.520 62.851 62.300 0.053 0.000 1.098 78 V CB 0.678 32.505 31.823 0.006 0.000 1.000 78 V HN 0.729 nan 8.190 nan 0.000 0.484 79 T N 0.173 114.731 114.554 0.007 0.000 3.516 79 T HA 0.467 4.816 4.350 -0.001 0.000 0.300 79 T C 0.583 175.278 174.700 -0.009 0.000 0.995 79 T CA 0.226 62.330 62.100 0.006 0.000 0.982 79 T CB -0.490 68.388 68.868 0.016 0.000 1.199 79 T HN 1.353 nan 8.240 nan 0.000 0.481 80 G N 0.382 109.168 108.800 -0.023 0.000 2.683 80 G HA2 0.553 4.513 3.960 -0.001 0.000 0.260 80 G HA3 0.553 4.513 3.960 -0.001 0.000 0.260 80 G C 0.688 175.577 174.900 -0.019 0.000 1.238 80 G CA 0.243 45.325 45.100 -0.029 0.000 0.934 80 G HN 1.362 nan 8.290 nan 0.000 0.534 81 G N 0.000 108.788 108.800 -0.020 0.000 0.000 81 G HA2 0.000 3.960 3.960 -0.001 0.000 0.000 81 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 81 G CA 0.000 45.091 45.100 -0.015 0.000 0.000 81 G HN 0.000 nan 8.290 nan 0.000 0.000