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 3fma_1_C DATA FIRST_RESID 11 DATA SEQUENCE PVSVESSWRY IDTQGQIHGP FTTQXXSQWY IGGYFASTLQ ISRLGSTPET DATA SEQUENCE LGINDIFITL GELXTKLEKY DTDPFTTFDK LHVQTT 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.296 177.300 -0.006 0.000 1.155 11 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 11 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 12 V N -1.077 118.832 119.914 -0.008 0.000 2.585 12 V HA 0.439 4.560 4.120 0.001 0.000 0.296 12 V C 0.693 176.782 176.094 -0.010 0.000 1.035 12 V CA 0.016 62.310 62.300 -0.009 0.000 1.084 12 V CB 1.406 33.223 31.823 -0.010 0.000 0.953 12 V HN 0.515 nan 8.190 nan 0.000 0.483 13 S N 3.987 119.682 115.700 -0.009 0.000 2.439 13 S HA 0.503 4.973 4.470 0.001 0.000 0.282 13 S C -0.339 174.256 174.600 -0.008 0.000 1.170 13 S CA -0.563 57.632 58.200 -0.008 0.000 1.054 13 S CB 0.452 63.648 63.200 -0.007 0.000 0.956 13 S HN 0.798 nan 8.310 nan 0.000 0.490 14 V N 5.975 125.883 119.914 -0.011 0.000 2.407 14 V HA 0.422 4.542 4.120 0.001 0.000 0.278 14 V C 0.374 176.467 176.094 -0.002 0.000 1.037 14 V CA -0.573 61.719 62.300 -0.014 0.000 0.900 14 V CB 1.233 33.039 31.823 -0.027 0.000 0.983 14 V HN 0.846 nan 8.190 nan 0.000 0.459 15 E N 2.933 123.137 120.200 0.007 0.000 2.179 15 E HA 0.486 4.837 4.350 0.001 0.000 0.275 15 E C -0.537 176.079 176.600 0.026 0.000 0.945 15 E CA -0.435 55.988 56.400 0.038 0.000 0.792 15 E CB 1.615 31.346 29.700 0.051 0.000 1.125 15 E HN 0.690 nan 8.360 nan 0.000 0.397 16 S N 1.290 117.024 115.700 0.057 0.000 2.632 16 S HA 0.327 4.798 4.470 0.001 0.000 0.267 16 S C -0.531 174.037 174.600 -0.053 0.000 1.276 16 S CA -0.618 57.527 58.200 -0.093 0.000 0.998 16 S CB 1.500 64.537 63.200 -0.273 0.000 0.953 16 S HN 0.428 nan 8.310 nan 0.000 0.547 17 S N 0.628 116.180 115.700 -0.247 0.000 2.501 17 S HA 0.622 5.093 4.470 0.001 0.000 0.301 17 S C -1.356 173.055 174.600 -0.316 0.000 1.096 17 S CA -0.608 57.532 58.200 -0.100 0.000 1.063 17 S CB 0.512 63.666 63.200 -0.077 0.000 1.042 17 S HN 0.619 nan 8.310 nan 0.000 0.494 18 W N 1.272 122.621 121.300 0.082 0.000 2.864 18 W HA 0.646 5.306 4.660 0.000 0.000 0.343 18 W C 0.118 176.696 176.519 0.099 0.000 1.109 18 W CA -0.880 56.526 57.345 0.101 0.000 1.192 18 W CB 1.107 30.686 29.460 0.199 0.000 1.426 18 W HN 0.317 nan 8.180 nan 0.000 0.529 19 R N 1.136 121.828 120.500 0.321 0.000 2.803 19 R HA 0.622 4.962 4.340 0.001 0.000 0.276 19 R C -1.455 175.114 176.300 0.449 0.000 0.978 19 R CA -1.156 55.090 56.100 0.242 0.000 0.939 19 R CB 2.338 32.724 30.300 0.143 0.000 1.179 19 R HN 0.589 nan 8.270 nan 0.000 0.472 20 Y N -1.245 119.282 120.300 0.377 0.000 2.581 20 Y HA 0.661 5.211 4.550 0.001 0.000 0.345 20 Y C -0.974 175.075 175.900 0.248 0.000 1.036 20 Y CA -1.383 56.906 58.100 0.314 0.000 1.042 20 Y CB 1.124 39.666 38.460 0.136 0.000 1.289 20 Y HN 0.358 nan 8.280 nan 0.000 0.471 21 I N 3.645 124.405 120.570 0.316 0.000 2.339 21 I HA 0.246 4.417 4.170 0.001 0.000 0.290 21 I C -0.681 175.590 176.117 0.256 0.000 0.994 21 I CA -0.778 60.594 61.300 0.121 0.000 1.191 21 I CB 1.233 39.128 38.000 -0.175 0.000 1.343 21 I HN 0.758 nan 8.210 nan 0.000 0.458 22 D N 2.813 123.394 120.400 0.303 0.000 2.411 22 D HA 0.025 4.666 4.640 0.001 0.000 0.251 22 D C 1.271 177.641 176.300 0.116 0.000 1.201 22 D CA -0.430 53.719 54.000 0.249 0.000 0.996 22 D CB 0.613 41.597 40.800 0.307 0.000 1.101 22 D HN 0.651 nan 8.370 nan 0.000 0.504 23 T N -2.833 111.769 114.554 0.081 0.000 3.025 23 T HA -0.171 4.180 4.350 0.001 0.000 0.270 23 T C 1.051 175.772 174.700 0.034 0.000 1.126 23 T CA 0.765 62.890 62.100 0.043 0.000 1.105 23 T CB -0.264 68.623 68.868 0.030 0.000 0.884 23 T HN 0.333 nan 8.240 nan 0.000 0.522 24 Q N 0.728 120.558 119.800 0.050 0.000 2.320 24 Q HA 0.319 4.660 4.340 0.001 0.000 0.201 24 Q C 1.810 177.818 176.000 0.013 0.000 0.910 24 Q CA 0.584 56.406 55.803 0.032 0.000 0.946 24 Q CB -0.130 28.633 28.738 0.041 0.000 1.062 24 Q HN 0.773 nan 8.270 nan 0.000 0.503 25 G N 1.031 109.835 108.800 0.007 0.000 2.184 25 G HA2 -0.328 3.632 3.960 0.001 0.000 0.264 25 G HA3 -0.328 3.632 3.960 0.001 0.000 0.264 25 G C 0.156 175.026 174.900 -0.050 0.000 0.975 25 G CA 0.392 45.472 45.100 -0.033 0.000 0.642 25 G HN 0.410 nan 8.290 nan 0.000 0.536 26 Q N -0.006 119.782 119.800 -0.020 0.000 2.314 26 Q HA 0.555 4.896 4.340 0.001 0.000 0.258 26 Q C 0.226 176.123 176.000 -0.172 0.000 0.954 26 Q CA -0.499 55.242 55.803 -0.104 0.000 0.890 26 Q CB 0.381 29.061 28.738 -0.097 0.000 1.210 26 Q HN 0.459 nan 8.270 nan 0.000 0.410 27 I N 5.104 125.518 120.570 -0.261 0.000 2.297 27 I HA 0.194 4.365 4.170 0.001 0.000 0.291 27 I C -0.058 175.813 176.117 -0.411 0.000 1.033 27 I CA -0.399 60.766 61.300 -0.225 0.000 1.253 27 I CB 0.411 38.347 38.000 -0.107 0.000 1.396 27 I HN 0.479 nan 8.210 nan 0.000 0.476 28 H N 4.907 123.778 119.070 -0.332 0.000 2.479 28 H HA 0.740 5.297 4.556 0.001 0.000 0.335 28 H C 0.492 175.499 175.328 -0.534 0.000 1.142 28 H CA -0.228 55.572 56.048 -0.413 0.000 1.234 28 H CB 2.064 31.502 29.762 -0.540 0.000 1.503 28 H HN 0.844 nan 8.280 nan 0.000 0.510 29 G N 2.301 110.673 108.800 -0.713 0.000 2.331 29 G HA2 -0.126 3.834 3.960 0.001 0.000 0.479 29 G HA3 -0.126 3.834 3.960 0.001 0.000 0.479 29 G C -2.725 171.819 174.900 -0.594 0.000 1.262 29 G CA -1.168 43.261 45.100 -1.117 0.000 1.029 29 G HN 0.522 nan 8.290 nan 0.000 0.487 30 P HA 0.621 nan 4.420 nan 0.000 0.271 30 P C -1.181 175.912 177.300 -0.344 0.000 1.216 30 P CA 0.136 63.062 63.100 -0.291 0.000 0.776 30 P CB 0.352 31.982 31.700 -0.116 0.000 0.881 31 F N -0.243 119.867 119.950 0.267 0.000 2.546 31 F HA 0.324 4.851 4.527 0.001 0.000 0.320 31 F C 1.257 177.250 175.800 0.322 0.000 1.076 31 F CA -0.714 57.462 58.000 0.293 0.000 0.928 31 F CB 1.261 40.524 39.000 0.440 0.000 1.189 31 F HN 0.227 nan 8.300 nan 0.000 0.465 32 T N -2.273 112.527 114.554 0.410 0.000 2.860 32 T HA 0.127 4.478 4.350 0.001 0.000 0.299 32 T C 1.142 176.064 174.700 0.371 0.000 1.045 32 T CA -0.249 62.048 62.100 0.328 0.000 1.071 32 T CB 0.889 69.861 68.868 0.173 0.000 0.985 32 T HN 0.644 nan 8.240 nan 0.000 0.537 33 T N 0.767 115.574 114.554 0.422 0.000 2.685 33 T HA -0.156 4.194 4.350 0.001 0.000 0.268 33 T C 1.209 175.948 174.700 0.065 0.000 1.034 33 T CA 1.585 63.855 62.100 0.282 0.000 1.149 33 T CB -0.440 68.627 68.868 0.332 0.000 0.860 33 T HN 0.747 nan 8.240 nan 0.000 0.449 38 Q N 0.388 120.125 119.800 -0.105 0.000 2.077 38 Q HA -0.133 4.208 4.340 0.001 0.000 0.206 38 Q C 1.541 177.489 176.000 -0.087 0.000 0.989 38 Q CA 2.126 57.844 55.803 -0.142 0.000 0.853 38 Q CB -0.209 28.358 28.738 -0.286 0.000 0.907 38 Q HN 0.658 nan 8.270 nan 0.000 0.418 39 W N -0.281 120.886 121.300 -0.222 0.000 2.363 39 W HA -0.179 4.482 4.660 0.001 0.000 0.296 39 W C 2.112 178.292 176.519 -0.565 0.000 1.212 39 W CA 0.664 57.731 57.345 -0.464 0.000 1.260 39 W CB -1.058 27.913 29.460 -0.816 0.000 1.131 39 W HN 0.273 nan 8.180 nan 0.000 0.530 40 Y N 0.601 120.703 120.300 -0.331 0.000 2.114 40 Y HA -0.204 4.347 4.550 0.001 0.000 0.284 40 Y C 2.438 178.293 175.900 -0.076 0.000 1.143 40 Y CA 2.102 60.108 58.100 -0.157 0.000 1.135 40 Y CB -0.828 37.675 38.460 0.071 0.000 0.980 40 Y HN -0.237 nan 8.280 nan 0.000 0.499 41 I N 0.107 120.717 120.570 0.067 0.000 2.335 41 I HA -0.288 3.883 4.170 0.001 0.000 0.251 41 I C 2.297 178.363 176.117 -0.086 0.000 1.129 41 I CA 1.654 62.950 61.300 -0.007 0.000 1.402 41 I CB -0.691 37.338 38.000 0.048 0.000 1.069 41 I HN 0.434 nan 8.210 nan 0.000 0.424 42 G N -0.386 108.396 108.800 -0.030 0.000 2.985 42 G HA2 0.197 4.158 3.960 0.001 0.000 0.209 42 G HA3 0.197 4.158 3.960 0.001 0.000 0.209 42 G C 1.244 175.960 174.900 -0.307 0.000 1.165 42 G CA 0.384 45.467 45.100 -0.029 0.000 0.776 42 G HN 0.554 nan 8.290 nan 0.000 0.541 43 G N -0.628 107.982 108.800 -0.318 0.000 2.246 43 G HA2 -0.330 3.630 3.960 0.001 0.000 0.273 43 G HA3 -0.330 3.630 3.960 0.001 0.000 0.273 43 G C 0.537 175.190 174.900 -0.413 0.000 1.055 43 G CA 0.586 45.450 45.100 -0.393 0.000 0.851 43 G HN 0.482 nan 8.290 nan 0.000 0.500 44 Y N -1.494 118.608 120.300 -0.330 0.000 2.500 44 Y HA 0.410 4.961 4.550 0.001 0.000 0.270 44 Y C 1.163 176.963 175.900 -0.166 0.000 1.134 44 Y CA -0.141 57.772 58.100 -0.312 0.000 1.293 44 Y CB 0.392 38.577 38.460 -0.458 0.000 1.063 44 Y HN 0.279 nan 8.280 nan 0.000 0.534 45 F N 0.853 120.794 119.950 -0.015 0.000 2.405 45 F HA 0.558 5.086 4.527 0.001 0.000 0.355 45 F C 0.579 176.353 175.800 -0.043 0.000 1.121 45 F CA -2.367 55.606 58.000 -0.045 0.000 1.112 45 F CB 0.132 39.153 39.000 0.036 0.000 1.126 45 F HN -0.188 nan 8.300 nan 0.000 0.481 46 A N 2.092 125.001 122.820 0.149 0.000 2.425 46 A HA 0.368 4.689 4.320 0.001 0.000 0.249 46 A C 1.268 178.900 177.584 0.080 0.000 1.084 46 A CA 0.252 52.333 52.037 0.073 0.000 0.781 46 A CB 0.127 19.148 19.000 0.036 0.000 1.019 46 A HN 0.896 nan 8.150 nan 0.000 0.490 47 S N 1.354 117.098 115.700 0.073 0.000 2.419 47 S HA -0.212 4.258 4.470 0.001 0.000 0.235 47 S C 1.513 176.143 174.600 0.051 0.000 1.019 47 S CA 1.975 60.220 58.200 0.075 0.000 0.982 47 S CB -1.128 62.111 63.200 0.065 0.000 0.789 47 S HN 1.229 nan 8.310 nan 0.000 0.490 48 T N -0.439 114.138 114.554 0.038 0.000 3.085 48 T HA 0.202 4.553 4.350 0.001 0.000 0.263 48 T C 0.572 175.287 174.700 0.026 0.000 1.127 48 T CA -0.120 61.998 62.100 0.031 0.000 1.103 48 T CB -0.718 68.164 68.868 0.024 0.000 0.921 48 T HN 0.337 nan 8.240 nan 0.000 0.510 49 L N 2.702 123.932 121.223 0.011 0.000 2.534 49 L HA 0.189 4.530 4.340 0.001 0.000 0.271 49 L C 0.036 176.919 176.870 0.022 0.000 1.178 49 L CA 0.097 54.928 54.840 -0.015 0.000 0.907 49 L CB 0.104 42.092 42.059 -0.118 0.000 1.164 49 L HN 0.239 nan 8.230 nan 0.000 0.482 50 Q N 5.668 125.512 119.800 0.073 0.000 2.286 50 Q HA 0.408 4.749 4.340 0.001 0.000 0.267 50 Q C -0.568 175.620 176.000 0.314 0.000 1.028 50 Q CA 0.019 55.925 55.803 0.170 0.000 0.901 50 Q CB 0.739 29.532 28.738 0.093 0.000 1.183 50 Q HN 0.664 nan 8.270 nan 0.000 0.392 51 I N -1.486 119.294 120.570 0.350 0.000 2.957 51 I HA 0.786 4.956 4.170 0.001 0.000 0.310 51 I C -0.495 175.809 176.117 0.312 0.000 1.063 51 I CA -0.811 60.712 61.300 0.373 0.000 1.033 51 I CB 2.470 40.585 38.000 0.191 0.000 1.230 51 I HN 0.292 nan 8.210 nan 0.000 0.447 52 S N 1.672 117.491 115.700 0.198 0.000 2.546 52 S HA 0.527 4.997 4.470 0.001 0.000 0.272 52 S C -1.205 173.337 174.600 -0.096 0.000 1.140 52 S CA -0.788 57.306 58.200 -0.178 0.000 0.920 52 S CB 1.214 63.854 63.200 -0.934 0.000 1.083 52 S HN 0.774 nan 8.310 nan 0.000 0.476 53 R N 4.280 124.583 120.500 -0.329 0.000 2.198 53 R HA 0.330 4.671 4.340 0.001 0.000 0.339 53 R C -1.079 174.917 176.300 -0.505 0.000 1.020 53 R CA -0.554 55.077 56.100 -0.781 0.000 0.864 53 R CB -0.076 29.596 30.300 -1.048 0.000 1.105 53 R HN 0.597 nan 8.270 nan 0.000 0.463 54 L N 2.872 123.822 121.223 -0.454 0.000 2.540 54 L HA 0.060 4.401 4.340 0.001 0.000 0.276 54 L C 1.618 178.323 176.870 -0.276 0.000 1.212 54 L CA 0.865 55.521 54.840 -0.306 0.000 0.893 54 L CB 0.631 42.545 42.059 -0.240 0.000 1.138 54 L HN 0.745 nan 8.230 nan 0.000 0.491 55 G N 1.276 109.953 108.800 -0.205 0.000 3.353 55 G HA2 0.123 4.084 3.960 0.001 0.000 0.247 55 G HA3 0.123 4.084 3.960 0.001 0.000 0.247 55 G C 1.012 175.831 174.900 -0.135 0.000 1.025 55 G CA 0.341 45.342 45.100 -0.165 0.000 1.863 55 G HN 0.806 nan 8.290 nan 0.000 0.635 56 S N -0.303 115.307 115.700 -0.150 0.000 2.423 56 S HA 0.014 4.485 4.470 0.001 0.000 0.231 56 S C 1.252 175.797 174.600 -0.092 0.000 1.014 56 S CA 0.858 58.990 58.200 -0.114 0.000 0.965 56 S CB -0.145 62.986 63.200 -0.115 0.000 0.785 56 S HN 0.728 nan 8.310 nan 0.000 0.495 57 T N -1.891 112.603 114.554 -0.100 0.000 2.868 57 T HA 0.621 4.971 4.350 0.001 0.000 0.306 57 T C -3.572 171.082 174.700 -0.076 0.000 1.224 57 T CA -2.046 60.008 62.100 -0.077 0.000 1.012 57 T CB 1.207 70.034 68.868 -0.070 0.000 1.221 57 T HN -0.170 nan 8.240 nan 0.000 0.499 58 P HA 0.411 nan 4.420 nan 0.000 0.267 58 P C -0.824 176.443 177.300 -0.056 0.000 1.200 58 P CA 0.170 63.240 63.100 -0.050 0.000 0.772 58 P CB 0.220 31.900 31.700 -0.033 0.000 0.855 59 E N -1.493 118.674 120.200 -0.054 0.000 2.372 59 E HA 0.360 4.710 4.350 0.001 0.000 0.279 59 E C -0.035 176.537 176.600 -0.047 0.000 0.946 59 E CA -0.839 55.523 56.400 -0.062 0.000 0.769 59 E CB 0.156 29.803 29.700 -0.088 0.000 1.230 59 E HN 0.244 nan 8.360 nan 0.000 0.442 60 T N -0.407 114.111 114.554 -0.060 0.000 3.081 60 T HA 0.016 4.366 4.350 0.001 0.000 0.255 60 T C 1.284 175.971 174.700 -0.023 0.000 1.113 60 T CA 0.357 62.446 62.100 -0.019 0.000 1.082 60 T CB -0.048 68.820 68.868 0.001 0.000 0.939 60 T HN 0.316 nan 8.240 nan 0.000 0.506 61 L N 1.905 123.063 121.223 -0.108 0.000 2.217 61 L HA 0.401 4.741 4.340 0.001 0.000 0.211 61 L C 1.538 178.424 176.870 0.028 0.000 1.107 61 L CA 1.404 56.202 54.840 -0.071 0.000 0.783 61 L CB -0.870 41.125 42.059 -0.106 0.000 0.919 61 L HN 0.606 nan 8.230 nan 0.000 0.442 62 G N -0.040 108.763 108.800 0.005 0.000 2.341 62 G HA2 -0.265 3.695 3.960 0.001 0.000 0.278 62 G HA3 -0.265 3.695 3.960 0.001 0.000 0.278 62 G C 0.594 175.492 174.900 -0.003 0.000 1.111 62 G CA 0.496 45.602 45.100 0.009 0.000 0.982 62 G HN 0.716 nan 8.290 nan 0.000 0.502 63 I N -4.252 116.300 120.570 -0.030 0.000 4.403 63 I HA 0.373 4.543 4.170 0.001 0.000 0.331 63 I C 0.568 176.630 176.117 -0.090 0.000 1.327 63 I CA -0.681 60.596 61.300 -0.037 0.000 1.175 63 I CB 0.121 38.116 38.000 -0.008 0.000 1.165 63 I HN 0.002 nan 8.210 nan 0.000 0.413 64 N N 3.716 122.350 118.700 -0.110 0.000 2.236 64 N HA -0.119 4.622 4.740 0.001 0.000 0.274 64 N C 0.066 175.487 175.510 -0.149 0.000 1.339 64 N CA 1.274 54.235 53.050 -0.148 0.000 0.845 64 N CB -0.300 38.115 38.487 -0.121 0.000 1.091 64 N HN 0.356 nan 8.380 nan 0.000 0.489 65 D N -0.764 119.511 120.400 -0.208 0.000 3.041 65 D HA -0.210 4.430 4.640 0.001 0.000 0.220 65 D C 0.178 176.343 176.300 -0.224 0.000 1.157 65 D CA 0.766 54.631 54.000 -0.224 0.000 0.876 65 D CB -1.369 39.342 40.800 -0.150 0.000 1.107 65 D HN 0.641 nan 8.370 nan 0.000 0.422 66 I N -3.452 116.994 120.570 -0.207 0.000 2.822 66 I HA 0.651 4.822 4.170 0.001 0.000 0.312 66 I C -0.509 175.492 176.117 -0.195 0.000 1.011 66 I CA -1.016 60.210 61.300 -0.124 0.000 1.105 66 I CB 1.194 39.177 38.000 -0.028 0.000 1.291 66 I HN -0.312 nan 8.210 nan 0.000 0.474 67 F N 5.144 125.114 119.950 0.032 0.000 2.347 67 F HA 0.558 5.086 4.527 0.001 0.000 0.366 67 F C 0.156 175.986 175.800 0.049 0.000 1.107 67 F CA -0.639 57.391 58.000 0.049 0.000 1.058 67 F CB 1.337 40.362 39.000 0.042 0.000 1.236 67 F HN 0.370 nan 8.300 nan 0.000 0.456 68 I N -0.027 120.684 120.570 0.235 0.000 2.846 68 I HA 0.688 4.859 4.170 0.001 0.000 0.307 68 I C 0.032 176.242 176.117 0.154 0.000 1.053 68 I CA -0.930 60.466 61.300 0.160 0.000 1.050 68 I CB 2.070 40.137 38.000 0.111 0.000 1.239 68 I HN 0.448 nan 8.210 nan 0.000 0.439 69 T N 1.311 115.930 114.554 0.108 0.000 2.860 69 T HA 0.147 4.498 4.350 0.001 0.000 0.299 69 T C 0.911 175.651 174.700 0.067 0.000 1.045 69 T CA -0.567 61.582 62.100 0.081 0.000 1.071 69 T CB 1.454 70.358 68.868 0.061 0.000 0.985 69 T HN 0.712 nan 8.240 nan 0.000 0.537 70 L N 2.768 124.016 121.223 0.042 0.000 2.079 70 L HA 0.118 4.458 4.340 0.001 0.000 0.210 70 L C 2.513 179.415 176.870 0.052 0.000 1.081 70 L CA 2.531 57.389 54.840 0.030 0.000 0.752 70 L CB -1.438 40.640 42.059 0.031 0.000 0.896 70 L HN 0.991 nan 8.230 nan 0.000 0.433 71 G N -0.962 107.875 108.800 0.061 0.000 2.514 71 G HA2 -0.328 3.633 3.960 0.001 0.000 0.217 71 G HA3 -0.328 3.633 3.960 0.001 0.000 0.217 71 G C 1.441 176.373 174.900 0.054 0.000 1.198 71 G CA 0.986 46.122 45.100 0.060 0.000 0.780 71 G HN 0.550 nan 8.290 nan 0.000 0.565 72 E N -0.289 119.944 120.200 0.055 0.000 2.110 72 E HA -0.019 4.332 4.350 0.001 0.000 0.193 72 E C 1.439 178.074 176.600 0.058 0.000 0.988 72 E CA -0.034 56.400 56.400 0.057 0.000 0.804 72 E CB -0.134 29.603 29.700 0.062 0.000 0.745 72 E HN 0.350 nan 8.360 nan 0.000 0.458 76 K N 1.417 121.855 120.400 0.064 0.000 2.063 76 K HA 0.058 4.378 4.320 0.001 0.000 0.208 76 K C 2.078 178.735 176.600 0.096 0.000 1.048 76 K CA 1.355 57.691 56.287 0.081 0.000 0.928 76 K CB -0.362 32.181 32.500 0.073 0.000 0.713 76 K HN 0.295 nan 8.250 nan 0.000 0.442 77 L N 0.890 122.151 121.223 0.063 0.000 2.017 77 L HA -0.229 4.112 4.340 0.001 0.000 0.208 77 L C 2.359 179.282 176.870 0.088 0.000 1.073 77 L CA 1.473 56.342 54.840 0.049 0.000 0.745 77 L CB -0.392 41.674 42.059 0.013 0.000 0.894 77 L HN 0.247 nan 8.230 nan 0.000 0.432 78 E N 0.088 120.332 120.200 0.075 0.000 2.017 78 E HA -0.274 4.077 4.350 0.001 0.000 0.193 78 E C 2.189 178.846 176.600 0.095 0.000 0.997 78 E CA 1.326 57.771 56.400 0.075 0.000 0.804 78 E CB -0.052 29.681 29.700 0.055 0.000 0.757 78 E HN 0.268 nan 8.360 nan 0.000 0.448 79 K N -0.144 120.312 120.400 0.093 0.000 2.281 79 K HA -0.190 4.131 4.320 0.001 0.000 0.203 79 K C 1.870 178.532 176.600 0.103 0.000 1.046 79 K CA 0.773 57.109 56.287 0.081 0.000 0.938 79 K CB -0.116 32.425 32.500 0.068 0.000 0.737 79 K HN 0.173 nan 8.250 nan 0.000 0.458 80 Y N 1.337 121.649 120.300 0.020 0.000 2.293 80 Y HA -0.217 4.333 4.550 0.000 0.000 0.291 80 Y C 0.185 176.097 175.900 0.020 0.000 1.137 80 Y CA 1.591 59.703 58.100 0.020 0.000 1.202 80 Y CB 0.125 38.598 38.460 0.022 0.000 0.990 80 Y HN 0.223 nan 8.280 nan 0.000 0.537 81 D N 0.769 121.261 120.400 0.154 0.000 2.760 81 D HA -0.181 4.460 4.640 0.001 0.000 0.244 81 D C -0.947 175.433 176.300 0.133 0.000 1.123 81 D CA 0.974 55.024 54.000 0.082 0.000 0.719 81 D CB -1.281 39.520 40.800 0.001 0.000 1.045 81 D HN 0.242 nan 8.370 nan 0.000 0.426 82 T N 2.396 117.106 114.554 0.260 0.000 2.853 82 T HA 0.121 4.472 4.350 0.001 0.000 0.298 82 T C 0.438 175.212 174.700 0.124 0.000 0.978 82 T CA 0.056 62.298 62.100 0.236 0.000 1.152 82 T CB 0.580 69.569 68.868 0.201 0.000 0.914 82 T HN 0.372 nan 8.240 nan 0.000 0.539 83 D N 4.946 125.416 120.400 0.117 0.000 2.478 83 D HA -0.049 4.592 4.640 0.001 0.000 0.234 83 D C -1.565 174.744 176.300 0.015 0.000 1.154 83 D CA -1.252 52.797 54.000 0.082 0.000 0.874 83 D CB 1.052 41.959 40.800 0.179 0.000 1.198 83 D HN 0.200 nan 8.370 nan 0.000 0.455 84 P HA -0.175 nan 4.420 nan 0.000 0.218 84 P C 1.426 178.616 177.300 -0.184 0.000 1.148 84 P CA 1.078 64.025 63.100 -0.254 0.000 0.822 84 P CB -0.095 31.308 31.700 -0.495 0.000 0.784 85 F N 0.674 120.692 119.950 0.113 0.000 2.113 85 F HA -0.097 4.430 4.527 0.000 0.000 0.297 85 F C 2.597 178.506 175.800 0.181 0.000 1.103 85 F CA 1.610 59.692 58.000 0.136 0.000 1.248 85 F CB -2.214 36.834 39.000 0.081 0.000 0.999 85 F HN -0.120 nan 8.300 nan 0.000 0.475 86 T N -0.874 113.864 114.554 0.307 0.000 2.746 86 T HA -0.169 4.182 4.350 0.001 0.000 0.267 86 T C 2.002 176.795 174.700 0.154 0.000 1.039 86 T CA 1.984 64.204 62.100 0.201 0.000 1.142 86 T CB -0.720 68.243 68.868 0.159 0.000 0.866 86 T HN 0.254 nan 8.240 nan 0.000 0.444 87 T N 2.024 116.662 114.554 0.141 0.000 2.652 87 T HA -0.099 4.252 4.350 0.001 0.000 0.267 87 T C 1.537 176.319 174.700 0.136 0.000 1.039 87 T CA 1.344 63.506 62.100 0.104 0.000 1.153 87 T CB -0.636 68.287 68.868 0.091 0.000 0.863 87 T HN 0.363 nan 8.240 nan 0.000 0.428 88 F N 2.406 122.415 119.950 0.098 0.000 2.065 88 F HA -0.211 4.318 4.527 0.003 0.000 0.298 88 F C 1.964 177.847 175.800 0.139 0.000 1.112 88 F CA 1.774 59.878 58.000 0.174 0.000 1.212 88 F CB -0.542 38.535 39.000 0.129 0.000 0.975 88 F HN 0.060 nan 8.300 nan 0.000 0.476 89 D N 0.096 120.553 120.400 0.096 0.000 2.144 89 D HA -0.140 4.500 4.640 0.001 0.000 0.199 89 D C 2.156 178.391 176.300 -0.107 0.000 0.984 89 D CA 1.156 55.142 54.000 -0.024 0.000 0.834 89 D CB -0.164 40.715 40.800 0.132 0.000 0.955 89 D HN 0.202 nan 8.370 nan 0.000 0.465 90 K N -0.199 120.160 120.400 -0.069 0.000 2.228 90 K HA 0.103 4.424 4.320 0.001 0.000 0.202 90 K C 2.002 178.505 176.600 -0.162 0.000 1.051 90 K CA 0.299 56.535 56.287 -0.085 0.000 0.960 90 K CB 0.223 32.697 32.500 -0.043 0.000 0.743 90 K HN 0.276 nan 8.250 nan 0.000 0.458 91 L N -0.875 120.191 121.223 -0.262 0.000 2.500 91 L HA 0.076 4.417 4.340 0.001 0.000 0.219 91 L C 1.767 178.263 176.870 -0.623 0.000 1.057 91 L CA 0.403 54.976 54.840 -0.445 0.000 0.854 91 L CB 0.011 41.735 42.059 -0.559 0.000 1.078 91 L HN 0.174 nan 8.230 nan 0.000 0.480 92 H N -1.195 117.665 119.070 -0.349 0.000 2.855 92 H HA 0.264 4.821 4.556 0.001 0.000 0.259 92 H C 0.334 175.423 175.328 -0.399 0.000 0.972 92 H CA 0.080 55.891 56.048 -0.394 0.000 1.213 92 H CB 0.890 30.347 29.762 -0.508 0.000 1.451 92 H HN -0.069 nan 8.280 nan 0.000 0.484 93 V N 4.027 123.724 119.914 -0.362 0.000 2.439 93 V HA 0.001 4.122 4.120 0.001 0.000 0.271 93 V C 0.372 176.408 176.094 -0.097 0.000 1.040 93 V CA 0.173 62.346 62.300 -0.212 0.000 1.002 93 V CB 0.775 32.495 31.823 -0.171 0.000 1.000 93 V HN 0.295 nan 8.190 nan 0.000 0.477 94 Q N 2.647 122.420 119.800 -0.045 0.000 2.222 94 Q HA 0.481 4.821 4.340 0.001 0.000 0.211 94 Q C 0.176 176.172 176.000 -0.007 0.000 1.013 94 Q CA -0.621 55.169 55.803 -0.021 0.000 0.993 94 Q CB 0.722 29.457 28.738 -0.004 0.000 1.151 94 Q HN 0.752 nan 8.270 nan 0.000 0.544 95 T N 0.110 114.662 114.554 -0.002 0.000 2.934 95 T HA 0.283 4.633 4.350 0.001 0.000 0.283 95 T C 0.238 174.945 174.700 0.011 0.000 1.005 95 T CA -0.814 61.288 62.100 0.003 0.000 1.041 95 T CB 0.922 69.790 68.868 -0.000 0.000 1.042 95 T HN 0.738 nan 8.240 nan 0.000 0.505 96 T N 0.000 114.562 114.554 0.013 0.000 3.816 96 T HA 0.000 4.351 4.350 0.001 0.000 0.228 96 T CA 0.000 62.109 62.100 0.015 0.000 1.349 96 T CB 0.000 68.876 68.868 0.014 0.000 0.612 96 T HN 0.000 nan 8.240 nan 0.000 0.658