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 2gvm_1_A DATA FIRST_RESID 6 DATA SEQUENCE NVcPPGLFSN PQccATQVLG LIGLDcKVPS QNVYDGTDFR NVcAKTGAQP DATA SEQUENCE LccVAPVAGQ ALLcQTAVGA 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 6 N HA 0.000 nan 4.740 nan 0.000 0.000 6 N C 0.000 175.512 175.510 0.004 0.000 0.000 6 N CA 0.000 53.051 53.050 0.001 0.000 0.000 6 N CB 0.000 38.494 38.487 0.012 0.000 0.000 7 V N -1.887 118.007 119.914 -0.034 0.000 3.565 7 V HA 0.547 4.667 4.120 -0.000 0.000 0.260 7 V C 0.649 176.771 176.094 0.048 0.000 1.231 7 V CA -0.051 62.245 62.300 -0.007 0.000 1.100 7 V CB -0.323 31.400 31.823 -0.166 0.000 0.807 7 V HN 0.319 nan 8.190 nan 0.000 0.454 8 c N 1.581 120.190 118.600 0.015 0.000 2.898 8 c HA 0.705 5.274 4.570 -0.000 0.000 0.304 8 c C -2.490 171.629 174.090 0.048 0.000 1.237 8 c CA -1.002 55.361 56.329 0.057 0.000 1.529 8 c CB 2.173 44.715 42.510 0.054 0.000 2.021 8 c HN 0.414 nan 8.230 nan 0.000 0.474 9 P HA 0.303 nan 4.420 nan 0.000 0.274 9 P C -2.707 174.630 177.300 0.061 0.000 1.237 9 P CA -0.696 62.441 63.100 0.061 0.000 0.793 9 P CB 0.035 31.776 31.700 0.070 0.000 0.977 10 P HA 0.320 nan 4.420 nan 0.000 0.276 10 P C 0.395 177.724 177.300 0.048 0.000 1.244 10 P CA 0.512 63.634 63.100 0.035 0.000 0.801 10 P CB 0.727 32.441 31.700 0.024 0.000 1.006 11 G N 0.302 109.120 108.800 0.030 0.000 2.384 11 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.200 11 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.200 11 G C 0.593 175.488 174.900 -0.007 0.000 1.205 11 G CA -0.157 44.958 45.100 0.025 0.000 1.116 11 G HN 0.394 nan 8.290 nan 0.000 0.547 12 L N -0.401 120.801 121.223 -0.036 0.000 1.994 12 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 12 L C 1.715 178.380 176.870 -0.341 0.000 1.071 12 L CA 1.523 56.221 54.840 -0.236 0.000 0.745 12 L CB -0.350 41.470 42.059 -0.398 0.000 0.892 12 L HN 0.312 nan 8.230 nan 0.000 0.431 13 F N -0.203 119.753 119.950 0.009 0.000 2.560 13 F HA 0.106 4.633 4.527 -0.000 0.000 0.338 13 F C 1.326 177.135 175.800 0.014 0.000 1.201 13 F CA -0.330 57.679 58.000 0.015 0.000 1.291 13 F CB -0.204 38.808 39.000 0.020 0.000 1.627 13 F HN -0.027 nan 8.300 nan 0.000 0.588 14 S N -1.700 114.052 115.700 0.087 0.000 2.539 14 S HA 0.180 4.650 4.470 -0.000 0.000 0.221 14 S C 0.232 174.845 174.600 0.021 0.000 0.987 14 S CA -0.478 57.754 58.200 0.053 0.000 0.929 14 S CB -0.149 63.062 63.200 0.018 0.000 0.832 14 S HN 0.276 nan 8.310 nan 0.000 0.492 15 N N 4.415 123.132 118.700 0.029 0.000 2.485 15 N HA 0.330 5.070 4.740 -0.000 0.000 0.243 15 N C -3.057 172.468 175.510 0.026 0.000 0.987 15 N CA -1.240 51.812 53.050 0.003 0.000 0.940 15 N CB 1.494 39.979 38.487 -0.004 0.000 1.122 15 N HN 0.305 nan 8.380 nan 0.000 0.509 16 P HA 0.072 nan 4.420 nan 0.000 0.271 16 P C -0.707 176.638 177.300 0.076 0.000 1.220 16 P CA 0.149 63.215 63.100 -0.057 0.000 0.768 16 P CB 1.221 32.582 31.700 -0.565 0.000 0.848 17 Q N 1.442 121.431 119.800 0.315 0.000 2.418 17 Q HA 0.393 4.733 4.340 -0.000 0.000 0.282 17 Q C -1.191 174.973 176.000 0.275 0.000 1.044 17 Q CA -0.623 55.319 55.803 0.231 0.000 0.813 17 Q CB 2.376 31.190 28.738 0.128 0.000 1.428 17 Q HN 0.452 nan 8.270 nan 0.000 0.402 18 c N 1.665 120.369 118.600 0.173 0.000 2.255 18 c HA 0.637 5.207 4.570 -0.000 0.000 0.326 18 c C 0.015 174.131 174.090 0.043 0.000 1.258 18 c CA -0.445 55.936 56.329 0.087 0.000 1.676 18 c CB -0.651 41.911 42.510 0.086 0.000 2.314 18 c HN 0.673 nan 8.230 nan 0.000 0.509 19 c N 1.993 120.600 118.600 0.012 0.000 2.561 19 c HA 0.631 5.201 4.570 -0.000 0.000 0.319 19 c C 1.670 175.757 174.090 -0.006 0.000 1.198 19 c CA -0.536 55.799 56.329 0.010 0.000 1.665 19 c CB 1.040 43.559 42.510 0.015 0.000 2.258 19 c HN 1.038 nan 8.230 nan 0.000 0.493 20 A N 1.437 124.257 122.820 -0.001 0.000 1.978 20 A HA 0.147 4.467 4.320 -0.000 0.000 0.220 20 A C 1.089 178.666 177.584 -0.012 0.000 1.170 20 A CA 2.637 54.671 52.037 -0.006 0.000 0.636 20 A CB -0.251 18.748 19.000 -0.001 0.000 0.810 20 A HN 0.999 nan 8.150 nan 0.000 0.448 21 T N -3.378 111.170 114.554 -0.010 0.000 2.654 21 T HA 0.431 4.781 4.350 -0.000 0.000 0.303 21 T C -2.108 172.587 174.700 -0.009 0.000 1.656 21 T CA -0.319 61.773 62.100 -0.013 0.000 0.971 21 T CB 0.871 69.733 68.868 -0.011 0.000 1.811 21 T HN 0.405 nan 8.240 nan 0.000 0.483 22 Q N 1.342 121.136 119.800 -0.011 0.000 2.315 22 Q HA 0.670 5.009 4.340 -0.000 0.000 0.273 22 Q C -1.456 174.541 176.000 -0.006 0.000 1.053 22 Q CA -0.780 55.019 55.803 -0.006 0.000 0.817 22 Q CB 2.052 30.782 28.738 -0.013 0.000 1.326 22 Q HN 0.728 nan 8.270 nan 0.000 0.423 23 V N 0.887 120.801 119.914 0.000 0.000 2.864 23 V HA 0.560 4.679 4.120 -0.000 0.000 0.314 23 V C 0.770 176.864 176.094 -0.000 0.000 1.073 23 V CA -0.797 61.502 62.300 -0.001 0.000 0.956 23 V CB 1.490 33.315 31.823 0.003 0.000 1.023 23 V HN 1.090 nan 8.190 nan 0.000 0.435 24 L N 1.571 122.793 121.223 -0.003 0.000 4.555 24 L HA -0.271 4.069 4.340 -0.000 0.000 0.431 24 L C 1.628 178.492 176.870 -0.010 0.000 1.136 24 L CA 0.964 55.802 54.840 -0.003 0.000 0.972 24 L CB -1.685 40.376 42.059 0.004 0.000 1.999 24 L HN 1.695 nan 8.230 nan 0.000 0.900 25 G N -0.813 107.978 108.800 -0.016 0.000 2.184 25 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 25 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 25 G C 0.268 175.145 174.900 -0.039 0.000 0.975 25 G CA 0.504 45.586 45.100 -0.030 0.000 0.642 25 G HN 0.377 nan 8.290 nan 0.000 0.536 26 L N -0.470 120.745 121.223 -0.013 0.000 3.689 26 L HA 0.546 4.886 4.340 -0.000 0.000 0.344 26 L C 0.113 177.016 176.870 0.054 0.000 1.221 26 L CA -0.008 54.834 54.840 0.004 0.000 1.171 26 L CB 0.608 42.676 42.059 0.015 0.000 1.540 26 L HN 0.219 nan 8.230 nan 0.000 0.631 27 I N 0.657 121.250 120.570 0.037 0.000 2.382 27 I HA 0.511 4.681 4.170 -0.000 0.000 0.285 27 I C 0.494 176.632 176.117 0.035 0.000 1.007 27 I CA -0.667 60.661 61.300 0.047 0.000 1.142 27 I CB 1.561 39.583 38.000 0.035 0.000 1.289 27 I HN 0.123 nan 8.210 nan 0.000 0.453 28 G N 7.148 115.976 108.800 0.047 0.000 2.372 28 G HA2 0.636 4.595 3.960 -0.000 0.000 0.283 28 G HA3 0.636 4.595 3.960 -0.000 0.000 0.283 28 G C -0.662 174.255 174.900 0.028 0.000 1.177 28 G CA -0.402 44.719 45.100 0.035 0.000 0.842 28 G HN 0.452 nan 8.290 nan 0.000 0.503 29 L N 1.748 122.982 121.223 0.018 0.000 2.346 29 L HA 0.361 4.700 4.340 -0.000 0.000 0.276 29 L C -0.115 176.763 176.870 0.013 0.000 1.006 29 L CA -0.789 54.060 54.840 0.014 0.000 0.817 29 L CB 1.901 43.966 42.059 0.009 0.000 1.272 29 L HN 0.605 nan 8.230 nan 0.000 0.421 30 D N 1.648 122.056 120.400 0.014 0.000 2.956 30 D HA -0.175 4.465 4.640 -0.000 0.000 0.240 30 D C -0.933 175.378 176.300 0.017 0.000 1.141 30 D CA 0.314 54.321 54.000 0.013 0.000 0.820 30 D CB -0.494 40.311 40.800 0.009 0.000 0.988 30 D HN 0.452 nan 8.370 nan 0.000 0.417 31 c N 2.417 121.030 118.600 0.023 0.000 2.366 31 c HA 0.769 5.339 4.570 -0.000 0.000 0.345 31 c C 0.633 174.741 174.090 0.031 0.000 1.209 31 c CA -0.607 55.742 56.329 0.032 0.000 2.050 31 c CB 1.466 44.001 42.510 0.041 0.000 2.359 31 c HN 0.346 nan 8.230 nan 0.000 0.527 32 K N 1.235 121.659 120.400 0.040 0.000 2.527 32 K HA 0.475 4.794 4.320 -0.000 0.000 0.260 32 K C -1.331 175.297 176.600 0.046 0.000 0.937 32 K CA -0.660 55.648 56.287 0.035 0.000 0.826 32 K CB 1.934 34.450 32.500 0.028 0.000 1.359 32 K HN 0.377 nan 8.250 nan 0.000 0.434 33 V N 3.175 123.107 119.914 0.029 0.000 2.673 33 V HA 0.019 4.139 4.120 -0.000 0.000 0.303 33 V C -2.016 174.095 176.094 0.028 0.000 1.046 33 V CA -0.887 61.425 62.300 0.020 0.000 1.126 33 V CB -0.013 31.808 31.823 -0.004 0.000 0.934 33 V HN 0.640 nan 8.190 nan 0.000 0.487 34 P HA 0.016 nan 4.420 nan 0.000 0.265 34 P C 0.790 178.098 177.300 0.013 0.000 1.187 34 P CA 0.280 63.407 63.100 0.045 0.000 0.766 34 P CB 0.431 32.142 31.700 0.017 0.000 0.820 35 S N 1.645 117.359 115.700 0.025 0.000 2.474 35 S HA -0.121 4.348 4.470 -0.000 0.000 0.235 35 S C 0.629 175.231 174.600 0.004 0.000 0.997 35 S CA 0.509 58.718 58.200 0.014 0.000 0.949 35 S CB -0.569 62.643 63.200 0.020 0.000 0.766 35 S HN 0.685 nan 8.310 nan 0.000 0.517 36 Q N -0.287 119.512 119.800 -0.002 0.000 2.615 36 Q HA 0.477 4.817 4.340 -0.000 0.000 0.298 36 Q C -1.517 174.442 176.000 -0.069 0.000 1.023 36 Q CA -1.254 54.541 55.803 -0.014 0.000 0.768 36 Q CB 0.550 29.298 28.738 0.016 0.000 1.500 36 Q HN -0.022 nan 8.270 nan 0.000 0.441 37 N N 0.438 119.076 118.700 -0.103 0.000 2.479 37 N HA 0.272 5.012 4.740 -0.000 0.000 0.257 37 N C -0.500 174.751 175.510 -0.433 0.000 1.232 37 N CA 0.130 53.007 53.050 -0.289 0.000 0.920 37 N CB 1.433 39.734 38.487 -0.310 0.000 1.105 37 N HN 0.488 nan 8.380 nan 0.000 0.444 38 V N -0.186 119.371 119.914 -0.595 0.000 2.604 38 V HA 0.449 4.569 4.120 -0.000 0.000 0.305 38 V C -0.578 175.108 176.094 -0.680 0.000 1.043 38 V CA -0.618 61.394 62.300 -0.481 0.000 0.888 38 V CB 1.334 32.973 31.823 -0.307 0.000 0.995 38 V HN 0.600 nan 8.190 nan 0.000 0.429 39 Y N 1.748 122.033 120.300 -0.024 0.000 2.535 39 Y HA 0.376 4.925 4.550 -0.001 0.000 0.264 39 Y C 0.678 176.578 175.900 -0.001 0.000 1.087 39 Y CA 0.096 58.185 58.100 -0.018 0.000 1.285 39 Y CB 0.600 39.057 38.460 -0.005 0.000 1.200 39 Y HN 0.937 nan 8.280 nan 0.000 0.514 40 D N -2.413 118.072 120.400 0.141 0.000 2.626 40 D HA 0.306 4.945 4.640 -0.000 0.000 0.278 40 D C 1.318 177.704 176.300 0.143 0.000 1.211 40 D CA -0.314 53.757 54.000 0.118 0.000 0.903 40 D CB 0.548 41.415 40.800 0.112 0.000 1.408 40 D HN 0.001 nan 8.370 nan 0.000 0.454 41 G N -0.625 108.255 108.800 0.133 0.000 2.476 41 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 41 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 41 G C 1.167 176.149 174.900 0.137 0.000 1.164 41 G CA 1.751 46.945 45.100 0.156 0.000 0.768 41 G HN 0.553 nan 8.290 nan 0.000 0.560 42 T N 0.276 114.888 114.554 0.098 0.000 2.821 42 T HA -0.073 4.276 4.350 -0.000 0.000 0.267 42 T C 2.014 176.771 174.700 0.095 0.000 1.046 42 T CA 1.448 63.592 62.100 0.073 0.000 1.139 42 T CB -0.233 68.668 68.868 0.055 0.000 0.871 42 T HN 0.231 nan 8.240 nan 0.000 0.454 43 D N 0.307 120.785 120.400 0.129 0.000 2.149 43 D HA -0.002 4.638 4.640 -0.000 0.000 0.201 43 D C 1.637 178.053 176.300 0.193 0.000 0.972 43 D CA 0.558 54.643 54.000 0.142 0.000 0.835 43 D CB -0.303 40.595 40.800 0.164 0.000 0.966 43 D HN 0.419 nan 8.370 nan 0.000 0.476 44 F N 0.793 120.749 119.950 0.010 0.000 2.069 44 F HA -0.203 4.325 4.527 0.001 0.000 0.298 44 F C 2.550 178.349 175.800 -0.002 0.000 1.113 44 F CA 0.999 58.995 58.000 -0.008 0.000 1.214 44 F CB 0.022 39.016 39.000 -0.011 0.000 0.978 44 F HN -0.125 nan 8.300 nan 0.000 0.474 45 R N 0.634 121.136 120.500 0.004 0.000 2.096 45 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 45 R C 1.857 178.132 176.300 -0.042 0.000 1.127 45 R CA 1.766 57.788 56.100 -0.130 0.000 0.968 45 R CB -0.325 29.920 30.300 -0.091 0.000 0.861 45 R HN 0.328 nan 8.270 nan 0.000 0.440 46 N N -0.067 118.648 118.700 0.026 0.000 2.188 46 N HA -0.118 4.621 4.740 -0.000 0.000 0.184 46 N C 1.774 177.309 175.510 0.042 0.000 1.018 46 N CA 1.128 54.197 53.050 0.031 0.000 0.858 46 N CB -0.137 38.378 38.487 0.047 0.000 0.989 46 N HN 0.058 nan 8.380 nan 0.000 0.426 47 V N 0.999 120.961 119.914 0.080 0.000 2.307 47 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 47 V C 2.506 178.636 176.094 0.060 0.000 1.045 47 V CA 1.242 63.592 62.300 0.084 0.000 1.024 47 V CB -0.564 31.336 31.823 0.129 0.000 0.651 47 V HN 0.338 nan 8.190 nan 0.000 0.449 48 c N 0.372 119.000 118.600 0.047 0.000 2.425 48 c HA -0.097 4.473 4.570 -0.000 0.000 0.277 48 c C 3.034 177.114 174.090 -0.017 0.000 1.280 48 c CA 0.669 56.998 56.329 -0.001 0.000 1.744 48 c CB -1.430 41.021 42.510 -0.099 0.000 1.989 48 c HN 0.627 nan 8.230 nan 0.000 0.491 49 A N 0.341 123.146 122.820 -0.025 0.000 2.125 49 A HA -0.183 4.136 4.320 -0.000 0.000 0.219 49 A C 2.088 179.669 177.584 -0.005 0.000 1.156 49 A CA 1.372 53.397 52.037 -0.020 0.000 0.671 49 A CB -0.458 18.530 19.000 -0.021 0.000 0.794 49 A HN 0.729 nan 8.150 nan 0.000 0.459 50 K N -0.483 119.921 120.400 0.007 0.000 2.147 50 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 50 K C 1.244 177.849 176.600 0.008 0.000 1.049 50 K CA 1.666 57.960 56.287 0.011 0.000 0.936 50 K CB -0.183 32.329 32.500 0.020 0.000 0.722 50 K HN 0.682 nan 8.250 nan 0.000 0.446 51 T N -3.087 111.471 114.554 0.007 0.000 3.174 51 T HA 0.286 4.635 4.350 -0.000 0.000 0.269 51 T C 0.969 175.669 174.700 -0.001 0.000 1.017 51 T CA 0.048 62.151 62.100 0.005 0.000 0.899 51 T CB 0.819 69.692 68.868 0.010 0.000 1.077 51 T HN 0.286 nan 8.240 nan 0.000 0.552 52 G N 1.066 109.862 108.800 -0.007 0.000 2.168 52 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.257 52 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.257 52 G C 0.348 175.236 174.900 -0.019 0.000 0.997 52 G CA -0.009 45.083 45.100 -0.013 0.000 0.708 52 G HN 1.158 nan 8.290 nan 0.000 0.520 53 A N -1.037 121.770 122.820 -0.022 0.000 2.242 53 A HA 0.822 5.142 4.320 -0.000 0.000 0.304 53 A C 0.326 177.871 177.584 -0.065 0.000 1.100 53 A CA -0.263 51.755 52.037 -0.031 0.000 0.860 53 A CB 0.688 19.678 19.000 -0.016 0.000 1.168 53 A HN 0.316 nan 8.150 nan 0.000 0.503 54 Q N 0.317 120.069 119.800 -0.081 0.000 2.306 54 Q HA 0.460 4.800 4.340 -0.000 0.000 0.265 54 Q C -2.683 173.184 176.000 -0.222 0.000 1.022 54 Q CA -2.036 53.686 55.803 -0.134 0.000 0.853 54 Q CB 1.952 30.632 28.738 -0.098 0.000 1.327 54 Q HN 0.519 nan 8.270 nan 0.000 0.449 55 P HA 0.357 nan 4.420 nan 0.000 0.287 55 P C -0.822 176.235 177.300 -0.405 0.000 1.294 55 P CA -0.071 62.522 63.100 -0.845 0.000 0.776 55 P CB 0.815 31.696 31.700 -1.364 0.000 0.889 56 L N 3.180 124.342 121.223 -0.101 0.000 2.376 56 L HA 0.560 4.900 4.340 -0.000 0.000 0.258 56 L C -0.429 176.589 176.870 0.248 0.000 1.013 56 L CA -0.934 53.948 54.840 0.070 0.000 0.822 56 L CB 2.419 44.509 42.059 0.051 0.000 1.388 56 L HN 0.301 nan 8.230 nan 0.000 0.413 57 c N 1.059 119.781 118.600 0.204 0.000 2.291 57 c HA 0.581 5.151 4.570 -0.000 0.000 0.322 57 c C 0.259 174.515 174.090 0.275 0.000 1.205 57 c CA -0.863 55.604 56.329 0.230 0.000 1.495 57 c CB -0.146 42.488 42.510 0.207 0.000 2.127 57 c HN 0.725 nan 8.230 nan 0.000 0.452 58 c N 1.789 120.514 118.600 0.209 0.000 2.407 58 c HA 0.489 5.058 4.570 -0.000 0.000 0.366 58 c C 1.827 175.942 174.090 0.041 0.000 1.213 58 c CA -0.610 55.827 56.329 0.181 0.000 2.011 58 c CB 1.175 43.752 42.510 0.112 0.000 2.306 58 c HN 0.790 nan 8.230 nan 0.000 0.527 59 V N -1.076 118.785 119.914 -0.090 0.000 3.380 59 V HA 0.315 4.434 4.120 -0.000 0.000 0.268 59 V C 0.672 176.698 176.094 -0.114 0.000 1.168 59 V CA 1.157 63.321 62.300 -0.226 0.000 1.156 59 V CB -1.273 30.341 31.823 -0.349 0.000 0.785 59 V HN 0.932 nan 8.190 nan 0.000 0.487 60 A N 0.406 123.194 122.820 -0.053 0.000 2.365 60 A HA 0.862 5.182 4.320 -0.000 0.000 0.318 60 A C -2.149 175.424 177.584 -0.019 0.000 1.091 60 A CA -1.604 50.411 52.037 -0.036 0.000 0.763 60 A CB 1.616 20.601 19.000 -0.025 0.000 1.248 60 A HN 0.192 nan 8.150 nan 0.000 0.442 61 P HA 0.062 nan 4.420 nan 0.000 0.241 61 P C 0.155 177.447 177.300 -0.013 0.000 1.191 61 P CA 0.717 63.805 63.100 -0.020 0.000 0.771 61 P CB -0.127 31.558 31.700 -0.025 0.000 0.929 62 V N -4.417 115.492 119.914 -0.009 0.000 2.815 62 V HA 0.846 4.965 4.120 -0.000 0.000 0.314 62 V C 0.062 176.157 176.094 0.003 0.000 1.064 62 V CA -2.050 60.247 62.300 -0.004 0.000 0.952 62 V CB 1.097 32.917 31.823 -0.006 0.000 1.020 62 V HN -0.020 nan 8.190 nan 0.000 0.439 63 A N 1.694 124.518 122.820 0.006 0.000 2.555 63 A HA 0.649 4.969 4.320 -0.000 0.000 0.233 63 A C 0.671 178.261 177.584 0.010 0.000 1.060 63 A CA 0.686 52.730 52.037 0.012 0.000 0.759 63 A CB -0.389 18.617 19.000 0.011 0.000 0.995 63 A HN 2.370 nan 8.150 nan 0.000 0.506 64 G N -0.193 108.615 108.800 0.014 0.000 2.732 64 G HA2 0.437 4.396 3.960 -0.000 0.000 0.296 64 G HA3 0.437 4.396 3.960 -0.000 0.000 0.296 64 G C -0.157 174.752 174.900 0.015 0.000 1.448 64 G CA -0.352 44.755 45.100 0.012 0.000 0.911 64 G HN 0.485 nan 8.290 nan 0.000 0.528 65 Q N -0.095 119.712 119.800 0.012 0.000 2.224 65 Q HA 0.331 4.671 4.340 -0.000 0.000 0.203 65 Q C 1.120 177.128 176.000 0.014 0.000 0.970 65 Q CA 1.703 57.513 55.803 0.011 0.000 0.865 65 Q CB 0.247 28.990 28.738 0.009 0.000 0.922 65 Q HN 1.051 nan 8.270 nan 0.000 0.445 66 A N -0.349 122.481 122.820 0.016 0.000 2.466 66 A HA 0.628 4.948 4.320 -0.000 0.000 0.284 66 A C -1.492 176.105 177.584 0.023 0.000 1.049 66 A CA -0.614 51.435 52.037 0.020 0.000 0.760 66 A CB 0.806 19.816 19.000 0.016 0.000 1.274 66 A HN 0.138 nan 8.150 nan 0.000 0.412 67 L N 2.058 123.301 121.223 0.034 0.000 2.424 67 L HA 0.520 4.860 4.340 -0.000 0.000 0.258 67 L C -0.669 176.243 176.870 0.070 0.000 0.995 67 L CA -0.796 54.068 54.840 0.040 0.000 0.821 67 L CB 2.196 44.278 42.059 0.038 0.000 1.383 67 L HN 0.636 nan 8.230 nan 0.000 0.410 68 L N 1.920 123.193 121.223 0.082 0.000 2.418 68 L HA 0.296 4.635 4.340 -0.000 0.000 0.274 68 L C -0.824 176.219 176.870 0.288 0.000 1.135 68 L CA 0.146 55.090 54.840 0.173 0.000 0.870 68 L CB 0.339 42.496 42.059 0.163 0.000 1.154 68 L HN 0.595 nan 8.230 nan 0.000 0.462 69 c N 2.509 121.285 118.600 0.293 0.000 2.888 69 c HA 0.449 5.018 4.570 -0.000 0.000 0.308 69 c C -0.246 173.893 174.090 0.080 0.000 1.213 69 c CA -1.023 55.481 56.329 0.291 0.000 1.461 69 c CB 1.999 44.603 42.510 0.157 0.000 1.934 69 c HN 0.689 nan 8.230 nan 0.000 0.474 70 Q N 0.521 120.302 119.800 -0.032 0.000 2.257 70 Q HA 0.499 4.838 4.340 -0.000 0.000 0.262 70 Q C -0.270 175.683 176.000 -0.078 0.000 0.997 70 Q CA -0.293 55.375 55.803 -0.225 0.000 0.873 70 Q CB 1.785 30.245 28.738 -0.463 0.000 1.312 70 Q HN 0.759 nan 8.270 nan 0.000 0.450 71 T N 1.165 115.665 114.554 -0.089 0.000 2.906 71 T HA 0.199 4.548 4.350 -0.000 0.000 0.320 71 T C -0.065 174.617 174.700 -0.031 0.000 1.088 71 T CA -0.245 61.821 62.100 -0.058 0.000 1.120 71 T CB 0.512 69.343 68.868 -0.062 0.000 1.000 71 T HN 0.632 nan 8.240 nan 0.000 0.550 72 A N 2.263 125.068 122.820 -0.026 0.000 2.316 72 A HA 0.573 4.893 4.320 -0.000 0.000 0.284 72 A C 0.003 177.594 177.584 0.013 0.000 1.115 72 A CA -0.683 51.369 52.037 0.025 0.000 0.812 72 A CB 0.448 19.448 19.000 -0.000 0.000 1.064 72 A HN 0.676 nan 8.150 nan 0.000 0.489 73 V N 1.658 121.599 119.914 0.044 0.000 2.465 73 V HA 0.529 4.648 4.120 -0.000 0.000 0.279 73 V C 1.396 177.514 176.094 0.040 0.000 1.045 73 V CA 1.044 63.362 62.300 0.029 0.000 0.938 73 V CB 0.529 32.370 31.823 0.030 0.000 0.986 73 V HN 1.876 nan 8.190 nan 0.000 0.467 74 G N 3.738 112.550 108.800 0.021 0.000 2.168 74 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.263 74 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.263 74 G C 0.338 175.251 174.900 0.022 0.000 0.977 74 G CA 0.460 45.575 45.100 0.025 0.000 0.659 74 G HN 1.369 nan 8.290 nan 0.000 0.533 75 A N 0.000 122.821 122.820 0.001 0.000 2.254 75 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 75 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 75 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486