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 2q2h_1_B DATA FIRST_RESID 3 DATA SEQUENCE GEISYADFEK VDIRVGTIVE AVPFXXXXXP AIKVKIDFGP EIGIKKSSAQ DATA SEQUENCE ITVHYTPESL VGRQVLGVVN FPPRQIGPFR SEVLTLGFAD ANGDIVLAAV DATA SEQUENCE ERPVPNGEKM C 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.892 174.900 -0.014 0.000 0.946 3 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 4 E N 0.770 120.956 120.200 -0.022 0.000 2.313 4 E HA 0.589 4.939 4.350 0.001 0.000 0.272 4 E C -0.086 176.488 176.600 -0.044 0.000 1.038 4 E CA -0.393 55.983 56.400 -0.040 0.000 0.863 4 E CB 1.839 31.509 29.700 -0.049 0.000 1.060 4 E HN 0.545 nan 8.360 nan 0.000 0.402 5 I N -1.935 118.595 120.570 -0.066 0.000 3.067 5 I HA 0.538 4.708 4.170 0.001 0.000 0.312 5 I C -0.046 175.994 176.117 -0.129 0.000 1.073 5 I CA -0.962 60.302 61.300 -0.061 0.000 1.016 5 I CB 1.952 39.941 38.000 -0.020 0.000 1.227 5 I HN 0.402 nan 8.210 nan 0.000 0.456 6 S N 0.881 116.521 115.700 -0.100 0.000 2.722 6 S HA 0.438 4.909 4.470 0.001 0.000 0.292 6 S C 0.605 175.128 174.600 -0.129 0.000 1.135 6 S CA -0.522 57.581 58.200 -0.162 0.000 1.003 6 S CB 0.827 63.999 63.200 -0.045 0.000 1.067 6 S HN 0.696 nan 8.310 nan 0.000 0.546 7 Y N 0.484 120.830 120.300 0.077 0.000 2.207 7 Y HA -0.094 4.456 4.550 0.000 0.000 0.287 7 Y C 2.876 178.865 175.900 0.148 0.000 1.156 7 Y CA 1.240 59.419 58.100 0.131 0.000 1.182 7 Y CB -0.775 37.742 38.460 0.096 0.000 0.979 7 Y HN 0.831 nan 8.280 nan 0.000 0.521 8 A N 0.352 123.299 122.820 0.212 0.000 1.908 8 A HA -0.226 4.094 4.320 0.001 0.000 0.218 8 A C 1.866 179.505 177.584 0.092 0.000 1.181 8 A CA 2.089 54.200 52.037 0.124 0.000 0.627 8 A CB -0.674 18.375 19.000 0.080 0.000 0.818 8 A HN 0.373 nan 8.150 nan 0.000 0.445 9 D N -1.089 119.365 120.400 0.090 0.000 2.123 9 D HA -0.150 4.491 4.640 0.001 0.000 0.196 9 D C 1.628 177.998 176.300 0.116 0.000 0.992 9 D CA 1.445 55.491 54.000 0.077 0.000 0.833 9 D CB -0.457 40.379 40.800 0.060 0.000 0.954 9 D HN 0.498 nan 8.370 nan 0.000 0.455 10 F N 1.945 121.910 119.950 0.025 0.000 2.146 10 F HA -0.103 4.425 4.527 0.003 0.000 0.298 10 F C 2.085 177.902 175.800 0.028 0.000 1.096 10 F CA 1.318 59.339 58.000 0.036 0.000 1.275 10 F CB -0.209 38.837 39.000 0.076 0.000 1.008 10 F HN -0.122 nan 8.300 nan 0.000 0.480 11 E N 0.123 120.264 120.200 -0.098 0.000 2.265 11 E HA -0.213 4.137 4.350 0.001 0.000 0.196 11 E C 1.995 178.475 176.600 -0.201 0.000 0.996 11 E CA 1.071 57.346 56.400 -0.209 0.000 0.832 11 E CB -0.154 29.530 29.700 -0.026 0.000 0.756 11 E HN 0.450 nan 8.360 nan 0.000 0.491 12 K N 0.374 120.697 120.400 -0.128 0.000 2.209 12 K HA -0.046 4.274 4.320 0.001 0.000 0.204 12 K C 0.225 176.723 176.600 -0.169 0.000 1.048 12 K CA 0.448 56.668 56.287 -0.111 0.000 0.940 12 K CB 0.262 32.730 32.500 -0.053 0.000 0.729 12 K HN -0.055 nan 8.250 nan 0.000 0.451 13 V N 2.329 122.100 119.914 -0.238 0.000 2.432 13 V HA 0.032 4.153 4.120 0.001 0.000 0.271 13 V C -0.331 175.563 176.094 -0.332 0.000 1.046 13 V CA -0.573 61.562 62.300 -0.274 0.000 0.945 13 V CB 1.230 32.916 31.823 -0.229 0.000 0.992 13 V HN 0.076 nan 8.190 nan 0.000 0.471 14 D N 5.392 125.606 120.400 -0.310 0.000 2.473 14 D HA 0.395 5.035 4.640 0.001 0.000 0.226 14 D C -0.448 175.687 176.300 -0.275 0.000 1.089 14 D CA -0.180 53.652 54.000 -0.280 0.000 0.883 14 D CB 0.619 41.269 40.800 -0.251 0.000 1.029 14 D HN 0.418 nan 8.370 nan 0.000 0.517 15 I N 4.262 124.702 120.570 -0.216 0.000 2.354 15 I HA 0.374 4.545 4.170 0.001 0.000 0.292 15 I C 0.488 176.557 176.117 -0.080 0.000 0.989 15 I CA -0.741 60.475 61.300 -0.139 0.000 1.188 15 I CB 0.987 38.950 38.000 -0.063 0.000 1.342 15 I HN -0.006 nan 8.210 nan 0.000 0.457 16 R N 4.584 125.051 120.500 -0.056 0.000 2.854 16 R HA 0.587 4.928 4.340 0.001 0.000 0.271 16 R C -1.092 175.364 176.300 0.260 0.000 0.994 16 R CA -0.980 55.155 56.100 0.057 0.000 0.945 16 R CB 2.494 32.779 30.300 -0.026 0.000 1.194 16 R HN 0.364 nan 8.270 nan 0.000 0.476 17 V N 0.687 120.743 119.914 0.237 0.000 2.567 17 V HA 0.821 4.942 4.120 0.001 0.000 0.289 17 V C -0.031 176.166 176.094 0.172 0.000 1.049 17 V CA 0.036 62.454 62.300 0.197 0.000 0.969 17 V CB 1.422 33.302 31.823 0.094 0.000 0.995 17 V HN 0.896 nan 8.190 nan 0.000 0.471 18 G N 3.437 112.160 108.800 -0.127 0.000 2.708 18 G HA2 0.592 4.553 3.960 0.001 0.000 0.289 18 G HA3 0.592 4.553 3.960 0.001 0.000 0.289 18 G C -1.012 173.672 174.900 -0.360 0.000 1.416 18 G CA -0.514 44.293 45.100 -0.489 0.000 0.829 18 G HN 0.690 nan 8.290 nan 0.000 0.480 19 T N 1.167 115.531 114.554 -0.316 0.000 2.779 19 T HA 0.427 4.778 4.350 0.001 0.000 0.280 19 T C 0.438 175.020 174.700 -0.196 0.000 0.987 19 T CA -0.137 61.846 62.100 -0.194 0.000 0.966 19 T CB 1.067 69.864 68.868 -0.119 0.000 0.933 19 T HN 0.356 nan 8.240 nan 0.000 0.442 20 I N 3.815 124.295 120.570 -0.149 0.000 2.587 20 I HA 0.019 4.190 4.170 0.001 0.000 0.284 20 I C 1.511 177.582 176.117 -0.078 0.000 1.134 20 I CA 0.051 61.283 61.300 -0.113 0.000 1.410 20 I CB 0.812 38.761 38.000 -0.085 0.000 1.392 20 I HN 0.537 nan 8.210 nan 0.000 0.545 21 V N 1.752 121.626 119.914 -0.066 0.000 3.621 21 V HA 0.329 4.450 4.120 0.001 0.000 0.263 21 V C 0.401 176.480 176.094 -0.026 0.000 1.272 21 V CA 0.250 62.524 62.300 -0.043 0.000 1.080 21 V CB -0.036 31.762 31.823 -0.041 0.000 0.816 21 V HN 0.835 nan 8.190 nan 0.000 0.451 22 E N 0.151 120.337 120.200 -0.023 0.000 2.352 22 E HA 0.748 5.098 4.350 0.001 0.000 0.280 22 E C -1.364 175.229 176.600 -0.013 0.000 0.930 22 E CA -0.237 56.156 56.400 -0.012 0.000 0.765 22 E CB 2.305 32.002 29.700 -0.004 0.000 1.219 22 E HN 0.504 nan 8.360 nan 0.000 0.434 23 A N 2.464 125.276 122.820 -0.013 0.000 2.465 23 A HA 0.619 4.939 4.320 0.001 0.000 0.292 23 A C -1.355 176.216 177.584 -0.021 0.000 1.041 23 A CA -0.375 51.651 52.037 -0.017 0.000 0.718 23 A CB 1.210 20.206 19.000 -0.008 0.000 1.266 23 A HN 0.777 nan 8.150 nan 0.000 0.403 24 V N -0.372 119.516 119.914 -0.044 0.000 2.925 24 V HA 0.877 4.997 4.120 0.001 0.000 0.311 24 V C -3.167 172.899 176.094 -0.046 0.000 1.104 24 V CA -2.663 59.609 62.300 -0.047 0.000 0.954 24 V CB 1.760 33.542 31.823 -0.067 0.000 1.022 24 V HN 0.594 nan 8.190 nan 0.000 0.427 25 P HA 0.293 nan 4.420 nan 0.000 0.269 25 P C -1.089 176.251 177.300 0.067 0.000 1.209 25 P CA 0.209 63.328 63.100 0.032 0.000 0.776 25 P CB 0.271 31.992 31.700 0.035 0.000 0.876 33 A N 1.509 124.323 122.820 -0.010 0.000 2.527 33 A HA 0.963 5.283 4.320 0.001 0.000 0.293 33 A C -1.280 176.379 177.584 0.125 0.000 1.117 33 A CA -0.747 51.322 52.037 0.054 0.000 0.723 33 A CB 1.296 20.314 19.000 0.030 0.000 1.313 33 A HN 0.455 nan 8.150 nan 0.000 0.411 34 I N 0.734 121.370 120.570 0.110 0.000 2.498 34 I HA 0.323 4.493 4.170 0.001 0.000 0.290 34 I C -0.452 175.661 176.117 -0.007 0.000 1.032 34 I CA -0.573 60.764 61.300 0.060 0.000 1.073 34 I CB 2.272 40.300 38.000 0.046 0.000 1.251 34 I HN 0.580 nan 8.210 nan 0.000 0.426 35 K N 5.345 125.650 120.400 -0.157 0.000 2.234 35 K HA 0.545 4.866 4.320 0.001 0.000 0.282 35 K C -0.619 175.922 176.600 -0.099 0.000 1.039 35 K CA -0.438 55.660 56.287 -0.314 0.000 0.928 35 K CB 1.608 33.675 32.500 -0.720 0.000 1.039 35 K HN 0.473 nan 8.250 nan 0.000 0.470 36 V N -0.719 119.202 119.914 0.012 0.000 3.001 36 V HA 0.562 4.682 4.120 0.001 0.000 0.314 36 V C -0.955 175.191 176.094 0.086 0.000 1.099 36 V CA -1.102 61.219 62.300 0.035 0.000 0.989 36 V CB 1.865 33.697 31.823 0.016 0.000 1.040 36 V HN 0.599 nan 8.190 nan 0.000 0.434 37 K N 3.112 123.536 120.400 0.041 0.000 2.244 37 K HA 0.738 5.058 4.320 0.001 0.000 0.260 37 K C -1.335 175.248 176.600 -0.028 0.000 0.951 37 K CA -0.495 55.812 56.287 0.034 0.000 0.826 37 K CB 2.222 34.737 32.500 0.025 0.000 1.108 37 K HN 0.689 nan 8.250 nan 0.000 0.433 38 I N 1.618 122.155 120.570 -0.056 0.000 2.406 38 I HA 0.112 4.282 4.170 0.001 0.000 0.290 38 I C -0.535 175.413 176.117 -0.281 0.000 0.999 38 I CA -0.816 60.334 61.300 -0.249 0.000 1.124 38 I CB 1.742 39.476 38.000 -0.443 0.000 1.289 38 I HN 0.500 nan 8.210 nan 0.000 0.441 39 D N 5.913 126.140 120.400 -0.289 0.000 2.365 39 D HA 0.186 4.826 4.640 0.001 0.000 0.237 39 D C -0.012 176.133 176.300 -0.259 0.000 1.190 39 D CA 0.032 53.928 54.000 -0.175 0.000 0.867 39 D CB 0.420 41.157 40.800 -0.105 0.000 1.050 39 D HN 0.304 nan 8.370 nan 0.000 0.491 40 F N 2.445 122.390 119.950 -0.008 0.000 2.664 40 F HA 0.314 4.841 4.527 0.000 0.000 0.301 40 F C 1.701 177.494 175.800 -0.012 0.000 1.126 40 F CA 0.442 58.435 58.000 -0.011 0.000 1.373 40 F CB 0.123 39.113 39.000 -0.016 0.000 1.042 40 F HN 0.591 nan 8.300 nan 0.000 0.535 41 G N 0.887 109.750 108.800 0.105 0.000 2.728 41 G HA2 -0.220 3.740 3.960 0.001 0.000 0.294 41 G HA3 -0.220 3.740 3.960 0.001 0.000 0.294 41 G C -2.102 172.833 174.900 0.059 0.000 1.342 41 G CA -0.815 44.324 45.100 0.066 0.000 0.866 41 G HN 0.059 nan 8.290 nan 0.000 0.534 42 P HA 0.049 nan 4.420 nan 0.000 0.218 42 P C 1.462 178.775 177.300 0.022 0.000 1.149 42 P CA 1.707 64.822 63.100 0.025 0.000 0.817 42 P CB 0.115 31.825 31.700 0.016 0.000 0.785 43 E N -1.147 119.067 120.200 0.023 0.000 2.122 43 E HA 0.034 4.384 4.350 0.001 0.000 0.190 43 E C 1.921 178.526 176.600 0.008 0.000 0.977 43 E CA 0.768 57.173 56.400 0.010 0.000 0.820 43 E CB -0.562 29.138 29.700 0.000 0.000 0.770 43 E HN 0.244 nan 8.360 nan 0.000 0.462 44 I N -0.920 119.666 120.570 0.028 0.000 2.731 44 I HA 0.198 4.369 4.170 0.001 0.000 0.260 44 I C 1.274 177.427 176.117 0.061 0.000 1.138 44 I CA 0.429 61.742 61.300 0.021 0.000 1.461 44 I CB -0.120 37.882 38.000 0.003 0.000 1.128 44 I HN 0.195 nan 8.210 nan 0.000 0.438 45 G N 1.749 110.605 108.800 0.093 0.000 2.642 45 G HA2 -0.201 3.759 3.960 0.001 0.000 0.231 45 G HA3 -0.201 3.759 3.960 0.001 0.000 0.231 45 G C -0.260 174.717 174.900 0.129 0.000 1.338 45 G CA -0.739 44.411 45.100 0.083 0.000 0.883 45 G HN 0.023 nan 8.290 nan 0.000 0.570 46 I N 1.377 121.996 120.570 0.083 0.000 2.441 46 I HA 0.396 4.566 4.170 0.001 0.000 0.287 46 I C 0.493 176.677 176.117 0.112 0.000 1.049 46 I CA 0.064 61.411 61.300 0.080 0.000 1.381 46 I CB 1.088 39.108 38.000 0.034 0.000 1.409 46 I HN 0.365 nan 8.210 nan 0.000 0.523 47 K N 5.826 126.328 120.400 0.169 0.000 2.422 47 K HA 0.491 4.812 4.320 0.001 0.000 0.251 47 K C -0.601 176.081 176.600 0.138 0.000 0.933 47 K CA -0.917 55.474 56.287 0.173 0.000 0.798 47 K CB 2.824 35.506 32.500 0.304 0.000 1.238 47 K HN 0.420 nan 8.250 nan 0.000 0.428 48 K N 0.674 121.119 120.400 0.075 0.000 2.110 48 K HA 0.431 4.752 4.320 0.001 0.000 0.263 48 K C -0.230 176.477 176.600 0.178 0.000 0.975 48 K CA -0.374 55.971 56.287 0.097 0.000 0.895 48 K CB 1.566 34.005 32.500 -0.102 0.000 1.060 48 K HN 0.468 nan 8.250 nan 0.000 0.448 49 S N 0.548 116.445 115.700 0.329 0.000 2.556 49 S HA 0.404 4.875 4.470 0.001 0.000 0.271 49 S C -1.683 173.134 174.600 0.363 0.000 1.135 49 S CA -0.689 57.710 58.200 0.331 0.000 0.858 49 S CB 1.763 65.094 63.200 0.219 0.000 1.114 49 S HN 0.466 nan 8.310 nan 0.000 0.468 50 S N 1.683 117.573 115.700 0.318 0.000 2.502 50 S HA 0.848 5.318 4.470 0.001 0.000 0.304 50 S C -0.837 173.857 174.600 0.155 0.000 1.097 50 S CA -0.207 58.106 58.200 0.188 0.000 1.045 50 S CB 1.008 64.379 63.200 0.284 0.000 1.019 50 S HN 1.205 nan 8.310 nan 0.000 0.481 51 A N 4.056 126.942 122.820 0.111 0.000 2.422 51 A HA 0.564 4.885 4.320 0.001 0.000 0.302 51 A C -0.705 176.925 177.584 0.077 0.000 1.041 51 A CA -0.696 51.394 52.037 0.087 0.000 0.708 51 A CB 1.321 20.361 19.000 0.067 0.000 1.257 51 A HN 0.800 nan 8.150 nan 0.000 0.414 52 Q N 1.838 121.677 119.800 0.064 0.000 3.026 52 Q HA 0.281 4.622 4.340 0.001 0.000 0.258 52 Q C 0.105 176.155 176.000 0.084 0.000 1.388 52 Q CA 0.209 56.043 55.803 0.052 0.000 1.000 52 Q CB -0.522 28.231 28.738 0.026 0.000 1.634 52 Q HN 0.682 nan 8.270 nan 0.000 0.571 53 I N -2.554 118.085 120.570 0.116 0.000 3.491 53 I HA 0.198 4.369 4.170 0.001 0.000 0.332 53 I C 1.167 177.424 176.117 0.234 0.000 1.565 53 I CA -0.333 61.100 61.300 0.222 0.000 1.050 53 I CB 0.345 38.486 38.000 0.235 0.000 1.348 53 I HN 0.095 nan 8.210 nan 0.000 0.506 54 T N -2.349 112.268 114.554 0.104 0.000 3.055 54 T HA 0.066 4.416 4.350 0.001 0.000 0.265 54 T C 1.562 176.256 174.700 -0.010 0.000 1.111 54 T CA 0.745 62.882 62.100 0.062 0.000 1.118 54 T CB -0.122 68.763 68.868 0.028 0.000 0.909 54 T HN 0.242 nan 8.240 nan 0.000 0.501 55 V N 1.475 121.336 119.914 -0.088 0.000 2.323 55 V HA -0.081 4.039 4.120 0.001 0.000 0.244 55 V C 2.531 178.417 176.094 -0.346 0.000 1.041 55 V CA 1.510 63.653 62.300 -0.262 0.000 1.025 55 V CB -0.560 31.015 31.823 -0.413 0.000 0.656 55 V HN 0.606 nan 8.190 nan 0.000 0.451 56 H N -2.524 116.422 119.070 -0.207 0.000 2.622 56 H HA 0.283 4.839 4.556 0.001 0.000 0.269 56 H C -0.371 174.497 175.328 -0.765 0.000 0.977 56 H CA 0.005 55.728 56.048 -0.541 0.000 1.179 56 H CB 0.311 29.595 29.762 -0.796 0.000 1.458 56 H HN 0.437 nan 8.280 nan 0.000 0.531 57 Y N -0.032 120.332 120.300 0.107 0.000 2.576 57 Y HA 0.414 4.964 4.550 0.000 0.000 0.346 57 Y C 0.499 176.423 175.900 0.041 0.000 1.018 57 Y CA -1.160 56.983 58.100 0.072 0.000 1.050 57 Y CB 1.706 40.209 38.460 0.072 0.000 1.280 57 Y HN -0.159 nan 8.280 nan 0.000 0.474 58 T N -2.586 112.086 114.554 0.197 0.000 2.916 58 T HA 0.390 4.741 4.350 0.001 0.000 0.292 58 T C -2.531 172.229 174.700 0.100 0.000 1.064 58 T CA -2.573 59.594 62.100 0.112 0.000 1.011 58 T CB 2.141 71.052 68.868 0.071 0.000 1.152 58 T HN 0.205 nan 8.240 nan 0.000 0.510 59 P HA -0.154 nan 4.420 nan 0.000 0.216 59 P C 1.052 178.375 177.300 0.037 0.000 1.154 59 P CA 1.366 64.489 63.100 0.038 0.000 0.865 59 P CB 0.027 31.740 31.700 0.022 0.000 0.789 60 E N -0.514 119.710 120.200 0.041 0.000 2.110 60 E HA -0.134 4.217 4.350 0.001 0.000 0.193 60 E C 2.038 178.666 176.600 0.047 0.000 0.988 60 E CA 1.709 58.130 56.400 0.036 0.000 0.804 60 E CB -0.954 28.765 29.700 0.031 0.000 0.745 60 E HN 0.348 nan 8.360 nan 0.000 0.458 61 S N -0.179 115.566 115.700 0.075 0.000 2.527 61 S HA 0.068 4.538 4.470 0.001 0.000 0.222 61 S C 1.766 176.424 174.600 0.096 0.000 0.985 61 S CA 0.227 58.488 58.200 0.101 0.000 0.921 61 S CB -0.086 63.205 63.200 0.152 0.000 0.772 61 S HN 0.136 nan 8.310 nan 0.000 0.529 62 L N 0.966 122.227 121.223 0.064 0.000 2.221 62 L HA 0.253 4.594 4.340 0.001 0.000 0.202 62 L C 0.554 177.416 176.870 -0.014 0.000 1.074 62 L CA 0.074 54.918 54.840 0.006 0.000 0.795 62 L CB -0.208 41.843 42.059 -0.012 0.000 0.960 62 L HN 0.149 nan 8.230 nan 0.000 0.458 63 V N 1.346 121.258 119.914 -0.004 0.000 2.493 63 V HA 0.216 4.336 4.120 0.001 0.000 0.292 63 V C 1.176 177.261 176.094 -0.015 0.000 1.016 63 V CA 1.274 63.565 62.300 -0.015 0.000 1.097 63 V CB 0.181 31.999 31.823 -0.009 0.000 0.947 63 V HN 0.662 nan 8.190 nan 0.000 0.479 64 G N 4.370 113.152 108.800 -0.029 0.000 2.218 64 G HA2 -0.225 3.735 3.960 0.001 0.000 0.216 64 G HA3 -0.225 3.735 3.960 0.001 0.000 0.216 64 G C 0.434 175.315 174.900 -0.030 0.000 0.994 64 G CA 0.147 45.231 45.100 -0.026 0.000 0.637 64 G HN 0.695 nan 8.290 nan 0.000 0.505 65 R N 1.183 121.662 120.500 -0.035 0.000 2.490 65 R HA 0.480 4.821 4.340 0.001 0.000 0.280 65 R C 0.145 176.409 176.300 -0.061 0.000 1.077 65 R CA -0.214 55.864 56.100 -0.038 0.000 1.065 65 R CB 0.284 30.558 30.300 -0.043 0.000 1.003 65 R HN 0.380 nan 8.270 nan 0.000 0.470 66 Q N 2.821 122.593 119.800 -0.047 0.000 2.267 66 Q HA 0.293 4.634 4.340 0.001 0.000 0.255 66 Q C -0.458 175.514 176.000 -0.046 0.000 0.923 66 Q CA -0.585 55.183 55.803 -0.058 0.000 0.925 66 Q CB 1.835 30.554 28.738 -0.032 0.000 1.195 66 Q HN 0.493 nan 8.270 nan 0.000 0.417 67 V N 0.153 120.029 119.914 -0.063 0.000 3.126 67 V HA 0.659 4.779 4.120 0.001 0.000 0.314 67 V C -0.739 175.383 176.094 0.047 0.000 1.138 67 V CA -1.166 61.121 62.300 -0.021 0.000 1.034 67 V CB 1.682 33.477 31.823 -0.046 0.000 1.075 67 V HN 0.612 nan 8.190 nan 0.000 0.442 68 L N 1.612 122.892 121.223 0.095 0.000 2.325 68 L HA 0.939 5.280 4.340 0.001 0.000 0.278 68 L C 0.422 177.400 176.870 0.180 0.000 1.023 68 L CA -0.265 54.666 54.840 0.152 0.000 0.811 68 L CB 1.685 43.816 42.059 0.121 0.000 1.249 68 L HN 1.042 nan 8.230 nan 0.000 0.431 69 G N 1.220 110.157 108.800 0.227 0.000 2.667 69 G HA2 0.534 4.494 3.960 0.001 0.000 0.298 69 G HA3 0.534 4.494 3.960 0.001 0.000 0.298 69 G C -1.281 173.586 174.900 -0.055 0.000 1.377 69 G CA -0.481 44.714 45.100 0.158 0.000 0.964 69 G HN 0.244 nan 8.290 nan 0.000 0.493 70 V N 2.141 121.993 119.914 -0.105 0.000 2.439 70 V HA 0.171 4.292 4.120 0.001 0.000 0.271 70 V C 1.486 177.365 176.094 -0.358 0.000 1.040 70 V CA 0.119 62.234 62.300 -0.308 0.000 1.002 70 V CB 1.130 32.645 31.823 -0.513 0.000 1.000 70 V HN 0.914 nan 8.190 nan 0.000 0.477 71 V N 1.824 121.483 119.914 -0.424 0.000 3.621 71 V HA 0.195 4.315 4.120 0.001 0.000 0.285 71 V C 1.022 176.933 176.094 -0.305 0.000 1.346 71 V CA 0.685 62.734 62.300 -0.418 0.000 1.104 71 V CB -0.272 31.207 31.823 -0.574 0.000 0.913 71 V HN 0.915 nan 8.190 nan 0.000 0.432 72 N N -0.201 118.283 118.700 -0.359 0.000 2.401 72 N HA 0.250 4.990 4.740 0.001 0.000 0.264 72 N C -0.557 174.831 175.510 -0.202 0.000 1.238 72 N CA -0.614 52.283 53.050 -0.254 0.000 0.889 72 N CB -0.379 37.971 38.487 -0.228 0.000 1.196 72 N HN 0.528 nan 8.380 nan 0.000 0.511 73 F N 1.056 120.964 119.950 -0.069 0.000 2.377 73 F HA 0.473 5.000 4.527 0.000 0.000 0.328 73 F C -1.469 174.303 175.800 -0.046 0.000 1.094 73 F CA -2.356 55.615 58.000 -0.048 0.000 1.093 73 F CB 0.724 39.704 39.000 -0.035 0.000 1.214 73 F HN -0.103 nan 8.300 nan 0.000 0.518 74 P HA 0.095 nan 4.420 nan 0.000 0.269 74 P C -2.518 174.816 177.300 0.056 0.000 1.215 74 P CA -0.917 62.227 63.100 0.074 0.000 0.780 74 P CB -0.236 31.490 31.700 0.043 0.000 0.898 75 P HA 0.192 nan 4.420 nan 0.000 0.271 75 P C -0.514 176.777 177.300 -0.015 0.000 1.218 75 P CA 0.093 63.188 63.100 -0.008 0.000 0.780 75 P CB 0.813 32.493 31.700 -0.033 0.000 0.901 76 R N 1.288 121.773 120.500 -0.024 0.000 2.725 76 R HA 0.402 4.742 4.340 0.001 0.000 0.277 76 R C -0.422 175.867 176.300 -0.019 0.000 0.987 76 R CA -1.101 54.990 56.100 -0.015 0.000 0.901 76 R CB 1.361 31.659 30.300 -0.003 0.000 1.207 76 R HN 0.419 nan 8.270 nan 0.000 0.463 77 Q N 1.589 121.389 119.800 0.000 0.000 2.274 77 Q HA 0.440 4.781 4.340 0.001 0.000 0.256 77 Q C -0.604 175.444 176.000 0.081 0.000 0.927 77 Q CA 0.063 55.878 55.803 0.020 0.000 0.939 77 Q CB 0.831 29.578 28.738 0.016 0.000 1.201 77 Q HN 0.533 nan 8.270 nan 0.000 0.426 78 I N 4.649 125.316 120.570 0.162 0.000 2.503 78 I HA 0.418 4.588 4.170 0.001 0.000 0.277 78 I C 0.943 177.214 176.117 0.256 0.000 1.078 78 I CA -0.371 61.072 61.300 0.240 0.000 1.184 78 I CB 0.316 38.559 38.000 0.404 0.000 1.353 78 I HN 0.883 nan 8.210 nan 0.000 0.490 79 G N 7.359 116.254 108.800 0.158 0.000 2.622 79 G HA2 -0.269 3.691 3.960 0.001 0.000 0.307 79 G HA3 -0.269 3.691 3.960 0.001 0.000 0.307 79 G C -1.473 173.505 174.900 0.131 0.000 1.226 79 G CA 0.273 45.455 45.100 0.136 0.000 0.997 79 G HN 0.475 nan 8.290 nan 0.000 0.551 80 P HA 0.202 nan 4.420 nan 0.000 0.241 80 P C 0.325 177.705 177.300 0.132 0.000 1.191 80 P CA 0.554 63.719 63.100 0.108 0.000 0.771 80 P CB 0.070 31.825 31.700 0.093 0.000 0.929 81 F N 1.927 121.887 119.950 0.018 0.000 2.410 81 F HA 0.446 4.973 4.527 0.000 0.000 0.349 81 F C 0.588 176.394 175.800 0.010 0.000 1.117 81 F CA -1.546 56.439 58.000 -0.025 0.000 1.104 81 F CB 0.880 39.822 39.000 -0.096 0.000 1.122 81 F HN -0.354 nan 8.300 nan 0.000 0.483 82 R N 4.608 124.696 120.500 -0.686 0.000 2.205 82 R HA 0.290 4.631 4.340 0.001 0.000 0.342 82 R C -0.673 175.112 176.300 -0.858 0.000 1.058 82 R CA -0.169 55.602 56.100 -0.548 0.000 0.904 82 R CB 0.504 30.620 30.300 -0.307 0.000 1.089 82 R HN 0.679 nan 8.270 nan 0.000 0.471 83 S N 2.840 118.236 115.700 -0.506 0.000 2.489 83 S HA 0.125 4.596 4.470 0.001 0.000 0.277 83 S C 0.325 174.877 174.600 -0.081 0.000 1.230 83 S CA -0.415 57.651 58.200 -0.222 0.000 1.053 83 S CB 0.966 64.259 63.200 0.156 0.000 0.955 83 S HN 0.812 nan 8.310 nan 0.000 0.488 84 E N 2.511 122.693 120.200 -0.031 0.000 2.421 84 E HA 0.174 4.524 4.350 0.001 0.000 0.209 84 E C -0.029 176.615 176.600 0.073 0.000 0.871 84 E CA 0.091 56.494 56.400 0.006 0.000 1.064 84 E CB 1.109 30.796 29.700 -0.021 0.000 1.075 84 E HN 0.618 nan 8.360 nan 0.000 0.513 85 V N -0.653 119.334 119.914 0.123 0.000 3.007 85 V HA 0.517 4.638 4.120 0.001 0.000 0.311 85 V C -1.145 175.070 176.094 0.202 0.000 1.120 85 V CA -1.379 61.007 62.300 0.144 0.000 0.980 85 V CB 2.116 34.014 31.823 0.125 0.000 1.033 85 V HN 0.007 nan 8.190 nan 0.000 0.429 86 L N 2.679 124.040 121.223 0.229 0.000 2.257 86 L HA 0.656 4.997 4.340 0.001 0.000 0.290 86 L C 0.388 177.354 176.870 0.160 0.000 1.044 86 L CA 0.640 55.613 54.840 0.222 0.000 0.810 86 L CB 1.040 43.303 42.059 0.339 0.000 1.193 86 L HN 0.941 nan 8.230 nan 0.000 0.425 87 T N 6.571 121.209 114.554 0.140 0.000 2.794 87 T HA 0.399 4.749 4.350 0.001 0.000 0.296 87 T C 0.155 174.897 174.700 0.070 0.000 0.949 87 T CA -0.127 62.040 62.100 0.110 0.000 1.101 87 T CB 0.159 69.078 68.868 0.086 0.000 0.905 87 T HN 0.426 nan 8.240 nan 0.000 0.516 88 L N 2.986 124.242 121.223 0.056 0.000 2.334 88 L HA 0.750 5.090 4.340 0.001 0.000 0.277 88 L C 0.950 177.814 176.870 -0.009 0.000 1.075 88 L CA -0.216 54.626 54.840 0.003 0.000 0.804 88 L CB 1.140 43.200 42.059 0.002 0.000 1.174 88 L HN 0.827 nan 8.230 nan 0.000 0.438 89 G N 1.315 110.047 108.800 -0.112 0.000 2.619 89 G HA2 0.654 4.614 3.960 0.001 0.000 0.305 89 G HA3 0.654 4.614 3.960 0.001 0.000 0.305 89 G C -1.978 172.742 174.900 -0.300 0.000 1.330 89 G CA -0.429 44.653 45.100 -0.029 0.000 0.789 89 G HN 0.227 nan 8.290 nan 0.000 0.487 90 F N 0.116 120.120 119.950 0.091 0.000 2.578 90 F HA 0.703 5.229 4.527 -0.000 0.000 0.311 90 F C 0.598 176.452 175.800 0.090 0.000 1.094 90 F CA -0.648 57.400 58.000 0.079 0.000 0.923 90 F CB 2.383 41.423 39.000 0.067 0.000 1.230 90 F HN 0.699 nan 8.300 nan 0.000 0.450 91 A N 1.928 124.894 122.820 0.243 0.000 2.440 91 A HA 0.437 4.758 4.320 0.001 0.000 0.251 91 A C -0.182 177.509 177.584 0.178 0.000 1.089 91 A CA -0.418 51.727 52.037 0.180 0.000 0.779 91 A CB -0.123 18.950 19.000 0.123 0.000 1.022 91 A HN 0.735 nan 8.150 nan 0.000 0.492 92 D N 1.798 122.297 120.400 0.164 0.000 2.440 92 D HA 0.402 5.043 4.640 0.001 0.000 0.269 92 D C 1.225 177.581 176.300 0.093 0.000 1.249 92 D CA 0.118 54.192 54.000 0.124 0.000 1.055 92 D CB 0.211 41.095 40.800 0.140 0.000 1.104 92 D HN 0.419 nan 8.370 nan 0.000 0.561 93 A N -0.388 122.472 122.820 0.067 0.000 2.032 93 A HA -0.220 4.101 4.320 0.001 0.000 0.221 93 A C 1.623 179.238 177.584 0.051 0.000 1.165 93 A CA 1.414 53.481 52.037 0.050 0.000 0.645 93 A CB -0.725 18.296 19.000 0.034 0.000 0.807 93 A HN 0.563 nan 8.150 nan 0.000 0.453 94 N N -1.499 117.240 118.700 0.064 0.000 2.299 94 N HA 0.170 4.911 4.740 0.001 0.000 0.187 94 N C 1.151 176.690 175.510 0.047 0.000 1.099 94 N CA 1.038 54.118 53.050 0.050 0.000 0.867 94 N CB 0.582 39.097 38.487 0.047 0.000 0.974 94 N HN 0.647 nan 8.380 nan 0.000 0.477 95 G N 0.714 109.554 108.800 0.066 0.000 2.175 95 G HA2 -0.200 3.760 3.960 0.001 0.000 0.244 95 G HA3 -0.200 3.760 3.960 0.001 0.000 0.244 95 G C -0.517 174.425 174.900 0.069 0.000 0.982 95 G CA -0.204 44.934 45.100 0.062 0.000 0.641 95 G HN 0.249 nan 8.290 nan 0.000 0.527 96 D N 0.851 121.302 120.400 0.084 0.000 2.255 96 D HA 0.438 5.079 4.640 0.001 0.000 0.249 96 D C 0.918 177.328 176.300 0.184 0.000 1.078 96 D CA -0.316 53.725 54.000 0.069 0.000 0.896 96 D CB 1.113 41.872 40.800 -0.068 0.000 1.194 96 D HN 0.036 nan 8.370 nan 0.000 0.429 97 I N 1.935 122.615 120.570 0.184 0.000 2.471 97 I HA 0.053 4.223 4.170 0.001 0.000 0.286 97 I C 0.433 176.807 176.117 0.427 0.000 1.079 97 I CA -0.254 61.200 61.300 0.257 0.000 1.398 97 I CB 0.442 38.559 38.000 0.194 0.000 1.403 97 I HN -0.026 nan 8.210 nan 0.000 0.530 98 V N 7.469 127.607 119.914 0.375 0.000 2.459 98 V HA 0.365 4.485 4.120 0.001 0.000 0.295 98 V C 0.403 176.713 176.094 0.360 0.000 1.029 98 V CA -0.855 61.681 62.300 0.394 0.000 0.874 98 V CB 1.941 33.893 31.823 0.214 0.000 0.985 98 V HN 0.456 nan 8.190 nan 0.000 0.438 99 L N 4.051 125.466 121.223 0.321 0.000 2.456 99 L HA 0.415 4.756 4.340 0.001 0.000 0.272 99 L C 1.018 178.014 176.870 0.211 0.000 1.189 99 L CA 0.112 55.037 54.840 0.142 0.000 0.846 99 L CB 0.693 42.691 42.059 -0.101 0.000 1.111 99 L HN 0.817 nan 8.230 nan 0.000 0.475 100 A N 2.836 125.797 122.820 0.234 0.000 2.466 100 A HA 0.629 4.950 4.320 0.001 0.000 0.238 100 A C 0.166 177.833 177.584 0.138 0.000 1.074 100 A CA 0.524 52.719 52.037 0.263 0.000 0.774 100 A CB 0.380 19.540 19.000 0.266 0.000 1.015 100 A HN 0.894 nan 8.150 nan 0.000 0.498 101 A N -0.039 122.853 122.820 0.120 0.000 2.568 101 A HA 0.727 5.048 4.320 0.001 0.000 0.291 101 A C -0.461 177.162 177.584 0.065 0.000 1.159 101 A CA 0.138 52.219 52.037 0.072 0.000 0.679 101 A CB 0.561 19.596 19.000 0.059 0.000 1.285 101 A HN 2.219 nan 8.150 nan 0.000 0.428 102 V N -1.726 118.215 119.914 0.045 0.000 2.667 102 V HA 0.627 4.747 4.120 0.001 0.000 0.308 102 V C 0.976 177.087 176.094 0.028 0.000 1.048 102 V CA -0.129 62.195 62.300 0.039 0.000 0.928 102 V CB 1.669 33.513 31.823 0.036 0.000 1.004 102 V HN 1.022 nan 8.190 nan 0.000 0.444 103 E N 2.978 123.192 120.200 0.024 0.000 2.204 103 E HA -0.101 4.249 4.350 0.001 0.000 0.194 103 E C 0.648 177.256 176.600 0.014 0.000 0.989 103 E CA 1.151 57.560 56.400 0.016 0.000 0.824 103 E CB 0.327 30.034 29.700 0.013 0.000 0.756 103 E HN 0.895 nan 8.360 nan 0.000 0.477 104 R N -0.713 119.796 120.500 0.015 0.000 2.734 104 R HA 0.509 4.849 4.340 0.001 0.000 0.271 104 R C -2.951 173.356 176.300 0.012 0.000 1.021 104 R CA -1.760 54.347 56.100 0.012 0.000 0.893 104 R CB 0.331 30.637 30.300 0.010 0.000 1.244 104 R HN -0.284 nan 8.270 nan 0.000 0.464 105 P HA 0.077 nan 4.420 nan 0.000 0.265 105 P C -0.972 176.334 177.300 0.010 0.000 1.193 105 P CA -0.253 62.851 63.100 0.007 0.000 0.765 105 P CB 0.699 32.401 31.700 0.003 0.000 0.823 106 V N 5.314 125.235 119.914 0.011 0.000 2.876 106 V HA 0.384 4.505 4.120 0.001 0.000 0.312 106 V C -2.309 173.794 176.094 0.014 0.000 1.085 106 V CA -2.100 60.210 62.300 0.016 0.000 0.945 106 V CB 2.130 33.968 31.823 0.025 0.000 1.017 106 V HN 0.453 nan 8.190 nan 0.000 0.428 107 P HA 0.092 nan 4.420 nan 0.000 0.264 107 P C -0.481 176.834 177.300 0.025 0.000 1.193 107 P CA -0.099 63.010 63.100 0.016 0.000 0.763 107 P CB 0.157 31.867 31.700 0.017 0.000 0.810 108 N N 2.418 121.129 118.700 0.017 0.000 2.357 108 N HA 0.118 4.859 4.740 0.001 0.000 0.257 108 N C 1.605 177.159 175.510 0.074 0.000 1.250 108 N CA 1.739 54.807 53.050 0.029 0.000 0.862 108 N CB -0.030 38.455 38.487 -0.004 0.000 1.066 108 N HN 0.760 nan 8.380 nan 0.000 0.468 109 G N 0.751 109.635 108.800 0.139 0.000 2.176 109 G HA2 -0.234 3.726 3.960 0.001 0.000 0.232 109 G HA3 -0.234 3.726 3.960 0.001 0.000 0.232 109 G C -0.038 174.909 174.900 0.078 0.000 0.986 109 G CA -0.299 44.883 45.100 0.138 0.000 0.643 109 G HN 0.540 nan 8.290 nan 0.000 0.522 110 E N 0.721 120.962 120.200 0.069 0.000 2.413 110 E HA 0.330 4.680 4.350 0.001 0.000 0.263 110 E C 0.573 177.199 176.600 0.043 0.000 1.015 110 E CA 0.018 56.445 56.400 0.045 0.000 0.916 110 E CB 1.175 30.901 29.700 0.042 0.000 0.947 110 E HN 0.433 nan 8.360 nan 0.000 0.440 111 K N 2.408 122.819 120.400 0.018 0.000 2.174 111 K HA 0.179 4.500 4.320 0.001 0.000 0.275 111 K C -0.006 176.612 176.600 0.030 0.000 1.015 111 K CA -0.270 56.017 56.287 0.000 0.000 0.933 111 K CB 0.723 33.205 32.500 -0.031 0.000 1.025 111 K HN 0.446 nan 8.250 nan 0.000 0.463 112 M N 5.390 125.013 119.600 0.038 0.000 2.188 112 M HA 0.222 4.702 4.480 0.001 0.000 0.354 112 M C -0.975 175.418 176.300 0.154 0.000 1.342 112 M CA -0.093 55.265 55.300 0.097 0.000 1.117 112 M CB -0.147 32.525 32.600 0.120 0.000 1.670 112 M HN 0.953 nan 8.290 nan 0.000 0.466 113 C N 0.000 119.409 119.300 0.181 0.000 2.653 113 C HA 0.000 4.460 4.460 0.001 0.000 0.325 113 C CA 0.000 59.160 59.018 0.237 0.000 1.963 113 C CB 0.000 27.822 27.740 0.137 0.000 2.134 113 C HN 0.000 nan 8.230 nan 0.000 0.568