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 3if4_1_D DATA FIRST_RESID -1 DATA SEQUENCE QGXKQEFVAA IEIDGTGRIH VTPGESQFPY IYREAXEVSW NESTRSLHSP DATA SEQUENCE VPREWSYAQW LQQIFAAASE QGVKLVLGPN TRWVNVPNEL RAELTHAAAA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 175.994 176.000 -0.011 0.000 1.003 -1 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 -1 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 3 Q N 2.035 121.804 119.800 -0.052 0.000 2.306 3 Q HA 0.214 4.554 4.340 -0.000 0.000 0.241 3 Q C -1.067 174.870 176.000 -0.106 0.000 0.948 3 Q CA 0.001 55.754 55.803 -0.082 0.000 0.886 3 Q CB 1.383 30.047 28.738 -0.123 0.000 1.227 3 Q HN 0.603 nan 8.270 nan 0.000 0.457 4 E N 1.910 122.042 120.200 -0.114 0.000 2.347 4 E HA 0.211 4.561 4.350 -0.000 0.000 0.285 4 E C -1.492 175.085 176.600 -0.037 0.000 0.925 4 E CA -0.535 55.819 56.400 -0.077 0.000 0.779 4 E CB 0.822 30.542 29.700 0.034 0.000 1.233 4 E HN 0.319 nan 8.360 nan 0.000 0.414 5 F N 2.011 121.991 119.950 0.050 0.000 2.518 5 F HA 0.143 4.670 4.527 -0.000 0.000 0.359 5 F C 0.501 176.339 175.800 0.063 0.000 1.118 5 F CA -0.228 57.801 58.000 0.048 0.000 1.287 5 F CB 0.889 39.912 39.000 0.039 0.000 1.132 5 F HN 0.189 nan 8.300 nan 0.000 0.587 6 V N 4.487 124.589 119.914 0.313 0.000 2.455 6 V HA 0.256 4.376 4.120 -0.000 0.000 0.273 6 V C 0.861 177.039 176.094 0.140 0.000 1.045 6 V CA 0.081 62.496 62.300 0.192 0.000 0.976 6 V CB 0.683 32.591 31.823 0.143 0.000 0.993 6 V HN 0.985 nan 8.190 nan 0.000 0.475 7 A N 4.343 127.237 122.820 0.124 0.000 1.975 7 A HA 0.629 4.948 4.320 -0.000 0.000 0.215 7 A C 1.040 178.652 177.584 0.047 0.000 1.170 7 A CA 1.064 53.145 52.037 0.073 0.000 0.656 7 A CB 0.085 19.134 19.000 0.081 0.000 0.821 7 A HN 1.251 nan 8.150 nan 0.000 0.449 8 A N -0.600 122.257 122.820 0.063 0.000 2.566 8 A HA 0.592 4.912 4.320 -0.000 0.000 0.297 8 A C -1.274 176.346 177.584 0.060 0.000 1.059 8 A CA -0.453 51.611 52.037 0.045 0.000 0.691 8 A CB 0.856 19.874 19.000 0.029 0.000 1.282 8 A HN 0.119 nan 8.150 nan 0.000 0.401 9 I N 1.682 122.280 120.570 0.047 0.000 2.389 9 I HA 0.520 4.690 4.170 -0.000 0.000 0.288 9 I C 0.020 176.166 176.117 0.048 0.000 0.999 9 I CA -0.084 61.251 61.300 0.058 0.000 1.129 9 I CB 1.349 39.377 38.000 0.047 0.000 1.288 9 I HN 0.932 nan 8.210 nan 0.000 0.444 10 E N 6.860 127.104 120.200 0.073 0.000 2.293 10 E HA 0.572 4.922 4.350 -0.000 0.000 0.270 10 E C -1.521 175.138 176.600 0.099 0.000 0.879 10 E CA -0.658 55.773 56.400 0.052 0.000 0.756 10 E CB 2.489 32.182 29.700 -0.012 0.000 1.208 10 E HN 0.499 nan 8.360 nan 0.000 0.428 11 I N 4.535 125.141 120.570 0.060 0.000 2.312 11 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 11 I C -0.037 176.108 176.117 0.048 0.000 1.008 11 I CA -0.866 60.476 61.300 0.071 0.000 1.226 11 I CB 0.853 38.876 38.000 0.038 0.000 1.371 11 I HN 0.612 nan 8.210 nan 0.000 0.468 12 D N 4.745 125.194 120.400 0.081 0.000 2.433 12 D HA 0.113 4.753 4.640 -0.000 0.000 0.255 12 D C 1.425 177.728 176.300 0.006 0.000 1.226 12 D CA -0.464 53.543 54.000 0.011 0.000 1.015 12 D CB 0.613 41.414 40.800 0.002 0.000 1.091 12 D HN 0.526 nan 8.370 nan 0.000 0.527 13 G N -1.463 107.328 108.800 -0.015 0.000 2.450 13 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 13 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 13 G C 1.292 176.190 174.900 -0.003 0.000 1.130 13 G CA 1.427 46.520 45.100 -0.012 0.000 0.760 13 G HN 0.712 nan 8.290 nan 0.000 0.557 14 T N -2.722 111.833 114.554 0.001 0.000 3.144 14 T HA 0.406 4.756 4.350 -0.000 0.000 0.249 14 T C 1.761 176.463 174.700 0.004 0.000 1.089 14 T CA 0.828 62.929 62.100 0.002 0.000 0.989 14 T CB 0.192 69.059 68.868 -0.001 0.000 0.992 14 T HN 1.298 nan 8.240 nan 0.000 0.540 15 G N 1.801 110.608 108.800 0.013 0.000 2.143 15 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.249 15 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.249 15 G C 0.119 175.028 174.900 0.016 0.000 0.981 15 G CA -0.300 44.807 45.100 0.012 0.000 0.665 15 G HN 0.659 nan 8.290 nan 0.000 0.528 16 R N -0.215 120.303 120.500 0.029 0.000 2.438 16 R HA 0.523 4.863 4.340 -0.000 0.000 0.287 16 R C 0.477 176.803 176.300 0.043 0.000 1.077 16 R CA -0.340 55.763 56.100 0.004 0.000 1.034 16 R CB 1.130 31.396 30.300 -0.056 0.000 0.993 16 R HN 0.401 nan 8.270 nan 0.000 0.459 17 I N 2.695 123.261 120.570 -0.007 0.000 2.342 17 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 17 I C -0.704 175.397 176.117 -0.027 0.000 1.010 17 I CA -0.523 60.798 61.300 0.035 0.000 1.308 17 I CB 0.428 38.441 38.000 0.023 0.000 1.400 17 I HN 0.566 nan 8.210 nan 0.000 0.488 18 H N 5.014 124.111 119.070 0.045 0.000 2.469 18 H HA 0.514 5.070 4.556 -0.000 0.000 0.342 18 H C -0.882 174.478 175.328 0.053 0.000 1.115 18 H CA -0.486 55.600 56.048 0.064 0.000 1.204 18 H CB 1.959 31.731 29.762 0.016 0.000 1.492 18 H HN 0.282 nan 8.280 nan 0.000 0.499 19 V N 3.703 123.718 119.914 0.168 0.000 2.334 19 V HA 0.223 4.342 4.120 -0.000 0.000 0.281 19 V C -0.052 176.147 176.094 0.175 0.000 1.016 19 V CA -0.714 61.667 62.300 0.136 0.000 0.832 19 V CB 1.385 33.261 31.823 0.089 0.000 0.999 19 V HN 0.848 nan 8.190 nan 0.000 0.439 20 T N 8.287 122.935 114.554 0.156 0.000 2.727 20 T HA 0.336 4.686 4.350 -0.000 0.000 0.298 20 T C -2.467 172.359 174.700 0.209 0.000 0.942 20 T CA -1.059 61.145 62.100 0.172 0.000 0.997 20 T CB 1.177 70.108 68.868 0.104 0.000 0.917 20 T HN 0.395 nan 8.240 nan 0.000 0.487 21 P HA 0.176 nan 4.420 nan 0.000 0.272 21 P C 1.218 178.655 177.300 0.229 0.000 1.223 21 P CA -0.221 63.058 63.100 0.298 0.000 0.784 21 P CB 0.529 32.494 31.700 0.443 0.000 0.923 22 G N 2.025 110.945 108.800 0.200 0.000 2.418 22 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.217 22 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.217 22 G C 0.718 175.700 174.900 0.136 0.000 1.158 22 G CA 0.811 46.012 45.100 0.169 0.000 0.771 22 G HN 0.708 nan 8.290 nan 0.000 0.545 23 E N -1.562 118.712 120.200 0.123 0.000 2.576 23 E HA 0.189 4.539 4.350 -0.000 0.000 0.214 23 E C 0.349 176.964 176.600 0.025 0.000 0.859 23 E CA -0.156 56.288 56.400 0.072 0.000 1.399 23 E CB 0.432 30.159 29.700 0.045 0.000 1.374 23 E HN 0.183 nan 8.360 nan 0.000 0.718 24 S N 1.576 117.279 115.700 0.005 0.000 2.646 24 S HA 0.282 4.752 4.470 -0.000 0.000 0.276 24 S C -0.259 174.156 174.600 -0.308 0.000 1.222 24 S CA -0.756 57.311 58.200 -0.221 0.000 1.014 24 S CB 1.226 64.199 63.200 -0.378 0.000 0.991 24 S HN 0.275 nan 8.310 nan 0.000 0.533 25 Q N -0.013 119.401 119.800 -0.642 0.000 2.351 25 Q HA 0.644 4.984 4.340 -0.000 0.000 0.273 25 Q C -1.659 173.422 176.000 -1.533 0.000 1.077 25 Q CA -0.741 54.489 55.803 -0.954 0.000 0.843 25 Q CB 0.954 29.413 28.738 -0.465 0.000 1.367 25 Q HN 0.570 nan 8.270 nan 0.000 0.449 26 F N 0.829 119.729 119.950 -1.749 0.000 2.577 26 F HA 0.321 4.848 4.527 -0.000 0.000 0.342 26 F C -1.925 173.312 175.800 -0.938 0.000 1.479 26 F CA -1.810 55.588 58.000 -1.004 0.000 1.110 26 F CB 1.397 40.054 39.000 -0.572 0.000 1.306 26 F HN 0.519 nan 8.300 nan 0.000 0.554 27 P HA -0.188 nan 4.420 nan 0.000 0.222 27 P C 0.738 178.012 177.300 -0.043 0.000 1.147 27 P CA 1.522 64.439 63.100 -0.306 0.000 0.790 27 P CB 0.166 31.675 31.700 -0.319 0.000 0.780 28 Y N -1.164 119.008 120.300 -0.213 0.000 2.571 28 Y HA 0.191 4.741 4.550 -0.000 0.000 0.275 28 Y C 1.952 177.592 175.900 -0.433 0.000 1.179 28 Y CA -1.549 56.297 58.100 -0.423 0.000 1.242 28 Y CB -1.046 37.204 38.460 -0.349 0.000 1.126 28 Y HN -0.161 nan 8.280 nan 0.000 0.524 29 I N 0.210 120.766 120.570 -0.023 0.000 2.335 29 I HA -0.332 3.838 4.170 -0.000 0.000 0.251 29 I C 2.433 178.535 176.117 -0.025 0.000 1.129 29 I CA 1.502 62.803 61.300 0.003 0.000 1.402 29 I CB -0.424 37.618 38.000 0.069 0.000 1.069 29 I HN 0.344 nan 8.210 nan 0.000 0.424 30 Y N 0.194 120.555 120.300 0.102 0.000 2.256 30 Y HA -0.170 4.379 4.550 -0.000 0.000 0.288 30 Y C 2.309 178.222 175.900 0.022 0.000 1.155 30 Y CA 1.208 59.341 58.100 0.056 0.000 1.203 30 Y CB -1.490 37.015 38.460 0.074 0.000 0.980 30 Y HN 0.009 nan 8.280 nan 0.000 0.530 31 R N 0.522 120.774 120.500 -0.413 0.000 2.293 31 R HA -0.084 4.256 4.340 -0.000 0.000 0.219 31 R C 1.430 177.680 176.300 -0.085 0.000 1.091 31 R CA 0.888 56.848 56.100 -0.234 0.000 1.004 31 R CB -0.110 29.907 30.300 -0.471 0.000 0.865 31 R HN 0.398 nan 8.270 nan 0.000 0.469 32 E N 0.257 120.422 120.200 -0.058 0.000 2.427 32 E HA 0.067 4.416 4.350 -0.000 0.000 0.196 32 E C 0.805 177.404 176.600 -0.001 0.000 1.028 32 E CA 0.622 57.004 56.400 -0.029 0.000 0.864 32 E CB -0.024 29.656 29.700 -0.033 0.000 0.813 32 E HN 0.316 nan 8.360 nan 0.000 0.514 36 V N 1.018 120.912 119.914 -0.034 0.000 2.532 36 V HA 0.617 4.737 4.120 -0.000 0.000 0.295 36 V C 0.432 176.481 176.094 -0.075 0.000 1.041 36 V CA -0.292 61.959 62.300 -0.082 0.000 0.926 36 V CB 1.939 33.715 31.823 -0.078 0.000 0.992 36 V HN 0.050 nan 8.190 nan 0.000 0.457 37 S N 2.844 118.404 115.700 -0.233 0.000 2.634 37 S HA 0.585 5.055 4.470 -0.000 0.000 0.296 37 S C -1.379 173.154 174.600 -0.112 0.000 1.104 37 S CA -0.617 57.462 58.200 -0.203 0.000 0.920 37 S CB 2.148 65.107 63.200 -0.403 0.000 1.111 37 S HN 0.835 nan 8.310 nan 0.000 0.493 38 W N 3.220 124.497 121.300 -0.038 0.000 2.411 38 W HA 0.379 5.038 4.660 -0.000 0.000 0.317 38 W C -1.176 175.471 176.519 0.213 0.000 1.030 38 W CA -0.429 56.981 57.345 0.108 0.000 1.239 38 W CB 0.777 30.330 29.460 0.155 0.000 1.304 38 W HN 0.719 nan 8.180 nan 0.000 0.437 39 N N 4.605 123.111 118.700 -0.324 0.000 2.462 39 N HA -0.049 4.691 4.740 -0.000 0.000 0.242 39 N C 0.935 176.064 175.510 -0.634 0.000 1.010 39 N CA 0.077 52.965 53.050 -0.271 0.000 0.939 39 N CB 1.226 39.685 38.487 -0.048 0.000 1.127 39 N HN 0.498 nan 8.380 nan 0.000 0.509 40 E N 2.548 122.523 120.200 -0.374 0.000 2.038 40 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 40 E C 1.799 178.307 176.600 -0.154 0.000 1.000 40 E CA 2.180 58.462 56.400 -0.196 0.000 0.803 40 E CB -0.188 29.550 29.700 0.064 0.000 0.750 40 E HN 0.678 nan 8.360 nan 0.000 0.448 41 S N -1.046 114.586 115.700 -0.113 0.000 2.382 41 S HA -0.173 4.296 4.470 -0.000 0.000 0.228 41 S C 2.062 176.596 174.600 -0.111 0.000 1.027 41 S CA 1.909 60.061 58.200 -0.081 0.000 0.991 41 S CB -1.070 62.092 63.200 -0.063 0.000 0.823 41 S HN 0.432 nan 8.310 nan 0.000 0.469 42 T N -1.924 112.528 114.554 -0.171 0.000 3.086 42 T HA 0.335 4.684 4.350 -0.000 0.000 0.250 42 T C 0.542 175.121 174.700 -0.202 0.000 1.074 42 T CA -0.398 61.599 62.100 -0.173 0.000 0.988 42 T CB -0.355 68.386 68.868 -0.212 0.000 0.988 42 T HN 0.262 nan 8.240 nan 0.000 0.530 43 R N 1.449 121.752 120.500 -0.328 0.000 3.333 43 R HA -0.125 4.215 4.340 -0.000 0.000 0.256 43 R C -0.520 175.451 176.300 -0.549 0.000 1.010 43 R CA 1.013 56.858 56.100 -0.426 0.000 0.680 43 R CB -2.636 27.667 30.300 0.006 0.000 1.102 43 R HN 0.864 nan 8.270 nan 0.000 0.440 44 S N -1.217 114.014 115.700 -0.782 0.000 2.536 44 S HA 0.699 5.169 4.470 -0.000 0.000 0.287 44 S C 0.208 174.795 174.600 -0.021 0.000 1.101 44 S CA -1.171 56.910 58.200 -0.198 0.000 0.950 44 S CB 2.600 65.871 63.200 0.119 0.000 1.056 44 S HN 0.204 nan 8.310 nan 0.000 0.481 45 L N 3.613 125.009 121.223 0.288 0.000 2.349 45 L HA 0.578 4.918 4.340 -0.000 0.000 0.275 45 L C 0.182 177.099 176.870 0.079 0.000 1.115 45 L CA -0.156 54.818 54.840 0.223 0.000 0.820 45 L CB 0.278 42.413 42.059 0.127 0.000 1.135 45 L HN 1.016 nan 8.230 nan 0.000 0.445 46 H N -0.408 118.611 119.070 -0.084 0.000 3.016 46 H HA 0.579 5.134 4.556 -0.000 0.000 0.362 46 H C -0.630 174.590 175.328 -0.180 0.000 1.233 46 H CA -0.966 54.909 56.048 -0.289 0.000 1.124 46 H CB 0.895 30.183 29.762 -0.790 0.000 1.850 46 H HN 0.488 nan 8.280 nan 0.000 0.549 47 S N 0.807 116.479 115.700 -0.047 0.000 2.655 47 S HA 0.536 5.006 4.470 -0.000 0.000 0.265 47 S C -2.324 172.318 174.600 0.071 0.000 1.240 47 S CA -1.049 57.136 58.200 -0.025 0.000 0.986 47 S CB 0.744 63.927 63.200 -0.027 0.000 0.985 47 S HN 0.634 nan 8.310 nan 0.000 0.562 48 P HA 0.276 nan 4.420 nan 0.000 0.277 48 P C -0.685 176.617 177.300 0.002 0.000 1.276 48 P CA -0.809 62.311 63.100 0.033 0.000 0.788 48 P CB 0.154 31.850 31.700 -0.008 0.000 1.114 49 V N 1.686 121.591 119.914 -0.016 0.000 2.655 49 V HA 0.063 4.183 4.120 -0.000 0.000 0.300 49 V C -1.870 174.173 176.094 -0.085 0.000 1.044 49 V CA -0.853 61.422 62.300 -0.041 0.000 1.095 49 V CB -0.591 31.208 31.823 -0.039 0.000 0.952 49 V HN 0.563 nan 8.190 nan 0.000 0.485 50 P HA 0.152 nan 4.420 nan 0.000 0.262 50 P C -0.460 176.727 177.300 -0.188 0.000 1.199 50 P CA 0.225 63.265 63.100 -0.101 0.000 0.763 50 P CB 0.188 31.851 31.700 -0.062 0.000 0.790 51 R N 2.865 123.204 120.500 -0.269 0.000 2.360 51 R HA 0.329 4.669 4.340 -0.000 0.000 0.318 51 R C -0.642 175.424 176.300 -0.391 0.000 0.950 51 R CA -0.390 55.381 56.100 -0.548 0.000 0.837 51 R CB 0.850 30.694 30.300 -0.760 0.000 1.165 51 R HN 0.365 nan 8.270 nan 0.000 0.458 52 E N 4.974 124.967 120.200 -0.345 0.000 2.914 52 E HA 0.187 4.537 4.350 -0.000 0.000 0.246 52 E C -1.485 175.169 176.600 0.090 0.000 1.146 52 E CA -0.546 55.807 56.400 -0.079 0.000 0.803 52 E CB 0.665 30.353 29.700 -0.021 0.000 1.409 52 E HN 0.395 nan 8.360 nan 0.000 0.392 53 W N 1.729 122.995 121.300 -0.056 0.000 2.551 53 W HA 0.314 4.974 4.660 -0.000 0.000 0.330 53 W C 0.649 177.124 176.519 -0.074 0.000 1.063 53 W CA -1.411 55.804 57.345 -0.217 0.000 1.222 53 W CB 1.510 30.502 29.460 -0.780 0.000 1.349 53 W HN 0.325 nan 8.180 nan 0.000 0.536 54 S N 1.424 117.188 115.700 0.107 0.000 2.608 54 S HA 0.078 4.548 4.470 -0.000 0.000 0.261 54 S C 0.818 175.490 174.600 0.121 0.000 1.314 54 S CA -0.063 58.159 58.200 0.037 0.000 0.992 54 S CB 0.617 63.830 63.200 0.023 0.000 0.935 54 S HN 0.385 nan 8.310 nan 0.000 0.564 55 Y N 0.751 121.185 120.300 0.223 0.000 2.207 55 Y HA -0.062 4.488 4.550 -0.000 0.000 0.287 55 Y C 2.849 178.836 175.900 0.145 0.000 1.156 55 Y CA 1.283 59.521 58.100 0.231 0.000 1.182 55 Y CB -1.331 37.225 38.460 0.161 0.000 0.979 55 Y HN 0.835 nan 8.280 nan 0.000 0.521 56 A N -0.200 122.737 122.820 0.196 0.000 1.902 56 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 56 A C 2.144 179.678 177.584 -0.082 0.000 1.181 56 A CA 1.927 53.993 52.037 0.048 0.000 0.623 56 A CB -0.721 18.291 19.000 0.019 0.000 0.818 56 A HN 0.538 nan 8.150 nan 0.000 0.443 57 Q N -1.784 117.908 119.800 -0.180 0.000 2.079 57 Q HA -0.204 4.136 4.340 -0.000 0.000 0.200 57 Q C 1.940 177.659 176.000 -0.470 0.000 0.974 57 Q CA 1.590 57.085 55.803 -0.512 0.000 0.840 57 Q CB -0.230 27.977 28.738 -0.885 0.000 0.898 57 Q HN 0.877 nan 8.270 nan 0.000 0.430 58 W N 0.692 121.952 121.300 -0.067 0.000 2.363 58 W HA -0.139 4.521 4.660 -0.000 0.000 0.296 58 W C 2.016 178.539 176.519 0.006 0.000 1.212 58 W CA 0.430 57.822 57.345 0.078 0.000 1.260 58 W CB -0.121 29.458 29.460 0.198 0.000 1.131 58 W HN 0.179 nan 8.180 nan 0.000 0.530 59 L N 0.386 121.708 121.223 0.165 0.000 2.046 59 L HA -0.279 4.060 4.340 -0.000 0.000 0.208 59 L C 2.395 179.112 176.870 -0.254 0.000 1.077 59 L CA 1.740 56.546 54.840 -0.056 0.000 0.747 59 L CB -0.449 41.514 42.059 -0.159 0.000 0.896 59 L HN 0.061 nan 8.230 nan 0.000 0.432 60 Q N -0.906 118.745 119.800 -0.248 0.000 2.079 60 Q HA -0.293 4.047 4.340 -0.000 0.000 0.200 60 Q C 2.171 178.123 176.000 -0.080 0.000 0.974 60 Q CA 1.723 57.386 55.803 -0.233 0.000 0.840 60 Q CB -0.174 28.407 28.738 -0.262 0.000 0.898 60 Q HN 0.481 nan 8.270 nan 0.000 0.430 61 Q N 1.185 120.927 119.800 -0.098 0.000 2.096 61 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 61 Q C 1.757 177.874 176.000 0.195 0.000 0.982 61 Q CA 1.572 57.399 55.803 0.040 0.000 0.850 61 Q CB -0.229 28.584 28.738 0.125 0.000 0.901 61 Q HN 0.419 nan 8.270 nan 0.000 0.422 62 I N -0.512 120.212 120.570 0.255 0.000 2.179 62 I HA -0.239 3.930 4.170 -0.000 0.000 0.242 62 I C 1.629 177.962 176.117 0.359 0.000 1.088 62 I CA 0.822 62.303 61.300 0.301 0.000 1.357 62 I CB -0.296 37.888 38.000 0.307 0.000 1.051 62 I HN 0.195 nan 8.210 nan 0.000 0.409 63 F N 1.077 121.057 119.950 0.051 0.000 2.134 63 F HA -0.200 4.326 4.527 -0.000 0.000 0.299 63 F C 2.644 178.456 175.800 0.020 0.000 1.097 63 F CA 1.047 59.061 58.000 0.024 0.000 1.264 63 F CB -1.389 37.615 39.000 0.007 0.000 1.001 63 F HN 0.028 nan 8.300 nan 0.000 0.479 64 A N -0.123 122.829 122.820 0.221 0.000 1.940 64 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 64 A C 2.461 180.106 177.584 0.101 0.000 1.176 64 A CA 2.010 54.119 52.037 0.121 0.000 0.631 64 A CB -1.228 17.818 19.000 0.077 0.000 0.814 64 A HN 0.305 nan 8.150 nan 0.000 0.446 65 A N -0.343 122.552 122.820 0.124 0.000 1.897 65 A HA 0.253 4.573 4.320 -0.000 0.000 0.215 65 A C 2.487 180.112 177.584 0.068 0.000 1.181 65 A CA 1.794 53.892 52.037 0.101 0.000 0.620 65 A CB -0.950 18.126 19.000 0.127 0.000 0.821 65 A HN 1.043 nan 8.150 nan 0.000 0.443 66 A N 0.377 123.235 122.820 0.063 0.000 1.933 66 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 66 A C 2.484 180.065 177.584 -0.004 0.000 1.175 66 A CA 2.296 54.341 52.037 0.013 0.000 0.628 66 A CB -0.870 18.110 19.000 -0.033 0.000 0.814 66 A HN 1.005 nan 8.150 nan 0.000 0.444 67 S N -0.727 114.977 115.700 0.007 0.000 2.453 67 S HA -0.083 4.386 4.470 -0.000 0.000 0.231 67 S C 1.495 176.102 174.600 0.011 0.000 1.005 67 S CA 1.082 59.282 58.200 -0.000 0.000 0.949 67 S CB -0.241 62.964 63.200 0.010 0.000 0.774 67 S HN 0.483 nan 8.310 nan 0.000 0.510 68 E N 1.585 121.800 120.200 0.024 0.000 2.268 68 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 68 E C 1.206 177.816 176.600 0.016 0.000 0.995 68 E CA 0.832 57.246 56.400 0.024 0.000 0.836 68 E CB -0.194 29.528 29.700 0.036 0.000 0.763 68 E HN 0.763 nan 8.360 nan 0.000 0.491 69 Q N -0.729 119.078 119.800 0.012 0.000 2.201 69 Q HA 0.289 4.629 4.340 -0.000 0.000 0.236 69 Q C 0.298 176.295 176.000 -0.005 0.000 0.857 69 Q CA 0.216 56.022 55.803 0.005 0.000 1.025 69 Q CB 1.016 29.759 28.738 0.008 0.000 1.124 69 Q HN 0.263 nan 8.270 nan 0.000 0.473 70 G N 0.160 108.955 108.800 -0.008 0.000 2.132 70 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.234 70 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.234 70 G C -0.135 174.749 174.900 -0.026 0.000 0.989 70 G CA -0.075 45.016 45.100 -0.014 0.000 0.676 70 G HN 0.249 nan 8.290 nan 0.000 0.522 71 V N 0.332 120.224 119.914 -0.037 0.000 2.569 71 V HA 0.500 4.620 4.120 -0.000 0.000 0.301 71 V C 0.186 176.226 176.094 -0.091 0.000 1.044 71 V CA -0.958 61.305 62.300 -0.062 0.000 0.874 71 V CB 1.934 33.715 31.823 -0.070 0.000 1.002 71 V HN 0.346 nan 8.190 nan 0.000 0.424 72 K N 5.603 125.945 120.400 -0.098 0.000 2.263 72 K HA 0.551 4.871 4.320 -0.000 0.000 0.282 72 K C -0.830 175.638 176.600 -0.220 0.000 1.089 72 K CA -0.450 55.760 56.287 -0.130 0.000 0.907 72 K CB 0.491 32.946 32.500 -0.075 0.000 1.148 72 K HN 0.620 nan 8.250 nan 0.000 0.470 73 L N 5.137 126.105 121.223 -0.425 0.000 2.349 73 L HA 0.338 4.678 4.340 -0.000 0.000 0.275 73 L C -0.141 176.386 176.870 -0.572 0.000 1.115 73 L CA -0.762 53.709 54.840 -0.616 0.000 0.820 73 L CB 1.237 42.674 42.059 -1.038 0.000 1.135 73 L HN 0.419 nan 8.230 nan 0.000 0.445 74 V N 1.440 121.188 119.914 -0.275 0.000 2.876 74 V HA 0.552 4.672 4.120 -0.000 0.000 0.312 74 V C -0.328 175.775 176.094 0.014 0.000 1.085 74 V CA -1.039 61.227 62.300 -0.056 0.000 0.945 74 V CB 1.871 33.686 31.823 -0.014 0.000 1.017 74 V HN 0.543 nan 8.190 nan 0.000 0.428 75 L N 2.632 123.931 121.223 0.126 0.000 2.418 75 L HA 0.879 5.219 4.340 -0.000 0.000 0.265 75 L C 0.897 177.817 176.870 0.084 0.000 1.143 75 L CA 0.395 55.301 54.840 0.111 0.000 0.809 75 L CB 1.110 43.283 42.059 0.190 0.000 1.124 75 L HN 1.046 nan 8.230 nan 0.000 0.456 76 G N 0.113 108.957 108.800 0.073 0.000 2.725 76 G HA2 0.488 4.448 3.960 -0.000 0.000 0.288 76 G HA3 0.488 4.448 3.960 -0.000 0.000 0.288 76 G C -2.342 172.617 174.900 0.098 0.000 1.399 76 G CA -0.654 44.488 45.100 0.070 0.000 0.859 76 G HN 0.403 nan 8.290 nan 0.000 0.479 77 P HA -0.063 nan 4.420 nan 0.000 0.228 77 P C 0.544 177.900 177.300 0.094 0.000 1.151 77 P CA 0.879 64.036 63.100 0.096 0.000 0.770 77 P CB 0.218 31.956 31.700 0.064 0.000 0.786 78 N N -1.390 117.351 118.700 0.068 0.000 2.236 78 N HA 0.036 4.776 4.740 -0.000 0.000 0.196 78 N C -0.106 175.424 175.510 0.032 0.000 1.114 78 N CA -0.033 53.046 53.050 0.049 0.000 0.859 78 N CB 0.029 38.530 38.487 0.025 0.000 0.982 78 N HN -0.048 nan 8.380 nan 0.000 0.493 79 T N 1.668 116.241 114.554 0.031 0.000 2.853 79 T HA 0.087 4.437 4.350 -0.000 0.000 0.298 79 T C 0.482 175.111 174.700 -0.118 0.000 0.978 79 T CA 0.122 62.171 62.100 -0.084 0.000 1.152 79 T CB 0.629 69.409 68.868 -0.148 0.000 0.914 79 T HN 0.072 nan 8.240 nan 0.000 0.539 80 R N 2.151 122.546 120.500 -0.175 0.000 2.441 80 R HA 0.242 4.582 4.340 -0.000 0.000 0.284 80 R C -1.033 175.103 176.300 -0.273 0.000 1.070 80 R CA -0.311 55.734 56.100 -0.093 0.000 1.047 80 R CB 0.847 31.118 30.300 -0.047 0.000 1.016 80 R HN 0.595 nan 8.270 nan 0.000 0.477 81 W N 2.223 123.524 121.300 0.001 0.000 2.471 81 W HA 0.364 5.024 4.660 -0.000 0.000 0.318 81 W C -0.790 175.720 176.519 -0.014 0.000 1.034 81 W CA -0.550 56.791 57.345 -0.007 0.000 1.224 81 W CB 1.567 31.022 29.460 -0.008 0.000 1.335 81 W HN 0.100 nan 8.180 nan 0.000 0.452 82 V N 4.053 124.056 119.914 0.149 0.000 2.376 82 V HA 0.205 4.325 4.120 -0.000 0.000 0.287 82 V C 0.281 176.415 176.094 0.066 0.000 1.015 82 V CA -1.126 61.221 62.300 0.079 0.000 0.834 82 V CB 1.176 33.012 31.823 0.022 0.000 1.001 82 V HN 0.706 nan 8.190 nan 0.000 0.428 83 N N 3.491 122.227 118.700 0.060 0.000 2.740 83 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 83 N C -0.755 174.773 175.510 0.031 0.000 1.062 83 N CA 0.780 53.850 53.050 0.034 0.000 0.704 83 N CB -0.494 38.001 38.487 0.013 0.000 0.968 83 N HN 0.481 nan 8.380 nan 0.000 0.547 84 V N 0.973 120.930 119.914 0.072 0.000 2.378 84 V HA 0.497 4.617 4.120 -0.000 0.000 0.288 84 V C -1.881 174.217 176.094 0.006 0.000 1.016 84 V CA -1.473 60.864 62.300 0.062 0.000 0.840 84 V CB 1.737 33.702 31.823 0.236 0.000 0.994 84 V HN 0.082 nan 8.190 nan 0.000 0.431 85 P HA 0.172 nan 4.420 nan 0.000 0.267 85 P C 0.701 177.950 177.300 -0.086 0.000 1.200 85 P CA 0.191 63.269 63.100 -0.037 0.000 0.772 85 P CB 0.565 32.254 31.700 -0.018 0.000 0.855 86 N N 1.436 120.079 118.700 -0.096 0.000 2.060 86 N HA -0.229 4.511 4.740 -0.000 0.000 0.195 86 N C 1.322 176.745 175.510 -0.145 0.000 1.028 86 N CA 1.273 54.236 53.050 -0.144 0.000 0.861 86 N CB -0.170 38.253 38.487 -0.107 0.000 1.029 86 N HN 0.595 nan 8.380 nan 0.000 0.428 87 E N 0.297 120.444 120.200 -0.088 0.000 2.110 87 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 87 E C 1.835 178.396 176.600 -0.065 0.000 0.988 87 E CA 0.692 57.051 56.400 -0.068 0.000 0.804 87 E CB -0.125 29.554 29.700 -0.035 0.000 0.745 87 E HN 0.288 nan 8.360 nan 0.000 0.458 88 L N 1.536 122.725 121.223 -0.057 0.000 2.109 88 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 88 L C 2.218 179.033 176.870 -0.091 0.000 1.086 88 L CA 1.482 56.307 54.840 -0.026 0.000 0.760 88 L CB -0.346 41.711 42.059 -0.002 0.000 0.910 88 L HN -0.081 nan 8.230 nan 0.000 0.437 89 R N -0.631 119.717 120.500 -0.252 0.000 2.083 89 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 89 R C 2.197 178.267 176.300 -0.382 0.000 1.137 89 R CA 1.500 57.238 56.100 -0.604 0.000 0.951 89 R CB -0.613 29.144 30.300 -0.905 0.000 0.851 89 R HN 0.516 nan 8.270 nan 0.000 0.434 90 A N 0.819 123.500 122.820 -0.233 0.000 1.908 90 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 90 A C 2.008 179.568 177.584 -0.040 0.000 1.181 90 A CA 1.636 53.597 52.037 -0.127 0.000 0.627 90 A CB -0.447 18.491 19.000 -0.104 0.000 0.818 90 A HN 0.418 nan 8.150 nan 0.000 0.445 91 E N -0.385 119.801 120.200 -0.023 0.000 2.072 91 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 91 E C 1.921 178.575 176.600 0.090 0.000 0.985 91 E CA 0.895 57.317 56.400 0.038 0.000 0.801 91 E CB -0.155 29.569 29.700 0.040 0.000 0.750 91 E HN 0.643 nan 8.360 nan 0.000 0.452 92 L N 0.138 121.418 121.223 0.096 0.000 2.156 92 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 92 L C 2.536 179.514 176.870 0.181 0.000 1.095 92 L CA 1.083 56.021 54.840 0.163 0.000 0.770 92 L CB -0.364 41.878 42.059 0.305 0.000 0.914 92 L HN 0.156 nan 8.230 nan 0.000 0.439 93 T N -2.023 112.633 114.554 0.170 0.000 2.746 93 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 93 T C 1.875 176.658 174.700 0.139 0.000 1.039 93 T CA 1.273 63.478 62.100 0.175 0.000 1.142 93 T CB -0.328 68.599 68.868 0.098 0.000 0.866 93 T HN 0.413 nan 8.240 nan 0.000 0.444 94 H N 0.515 119.600 119.070 0.025 0.000 2.389 94 H HA 0.072 4.628 4.556 -0.000 0.000 0.299 94 H C 2.443 177.768 175.328 -0.005 0.000 1.081 94 H CA 1.246 57.299 56.048 0.008 0.000 1.345 94 H CB -0.041 29.718 29.762 -0.005 0.000 1.393 94 H HN 0.366 nan 8.280 nan 0.000 0.520 95 A N 1.055 123.891 122.820 0.026 0.000 1.902 95 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 95 A C 2.595 180.096 177.584 -0.137 0.000 1.181 95 A CA 1.543 53.537 52.037 -0.071 0.000 0.623 95 A CB -0.899 18.066 19.000 -0.058 0.000 0.818 95 A HN 0.518 nan 8.150 nan 0.000 0.443 96 A N -0.681 122.076 122.820 -0.105 0.000 2.067 96 A HA 0.260 4.580 4.320 -0.000 0.000 0.219 96 A C 2.284 179.872 177.584 0.008 0.000 1.158 96 A CA 1.821 53.806 52.037 -0.087 0.000 0.661 96 A CB -0.583 18.444 19.000 0.045 0.000 0.801 96 A HN 0.923 nan 8.150 nan 0.000 0.452 97 A N -0.189 122.598 122.820 -0.054 0.000 1.887 97 A HA 0.579 4.899 4.320 -0.000 0.000 0.212 97 A C 1.703 179.223 177.584 -0.108 0.000 1.198 97 A CA 0.896 52.894 52.037 -0.066 0.000 0.628 97 A CB -0.997 17.942 19.000 -0.102 0.000 0.847 97 A HN 0.967 nan 8.150 nan 0.000 0.449 98 A N 0.000 122.704 122.820 -0.194 0.000 2.254 98 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 98 A CA 0.000 51.938 52.037 -0.165 0.000 0.836 98 A CB 0.000 18.881 19.000 -0.198 0.000 0.831 98 A HN 0.000 nan 8.150 nan 0.000 0.486