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 1yha_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QLCYVDLGNE HPVLVKITLD DATA SEQUENCE EGQPAYAPGL YTVHLSSFKV GQFGSLMIDR LRLVPAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 I N 2.243 122.854 120.570 0.067 0.000 2.311 2 I HA 0.180 4.343 4.170 -0.012 0.000 0.297 2 I C 0.052 176.208 176.117 0.065 0.000 1.131 2 I CA -0.498 60.845 61.300 0.071 0.000 1.289 2 I CB 0.197 38.252 38.000 0.093 0.000 1.446 2 I HN 0.404 nan 8.210 nan 0.000 0.524 3 K N 5.592 126.027 120.400 0.058 0.000 2.436 3 K HA 0.209 4.522 4.320 -0.012 0.000 0.282 3 K C -0.741 175.901 176.600 0.069 0.000 1.044 3 K CA 0.145 56.468 56.287 0.060 0.000 1.028 3 K CB 0.695 33.225 32.500 0.051 0.000 0.919 3 K HN 0.268 nan 8.250 nan 0.000 0.474 4 V N 3.908 123.871 119.914 0.082 0.000 2.709 4 V HA 0.402 4.515 4.120 -0.012 0.000 0.308 4 V C -0.435 175.732 176.094 0.121 0.000 1.062 4 V CA -0.899 61.447 62.300 0.076 0.000 0.901 4 V CB 2.055 33.882 31.823 0.007 0.000 1.003 4 V HN 0.808 nan 8.190 nan 0.000 0.425 5 E N 3.702 123.973 120.200 0.120 0.000 2.308 5 E HA 0.689 5.032 4.350 -0.012 0.000 0.275 5 E C -1.752 174.919 176.600 0.118 0.000 0.890 5 E CA -0.893 55.600 56.400 0.155 0.000 0.754 5 E CB 2.369 32.160 29.700 0.151 0.000 1.207 5 E HN 0.452 nan 8.360 nan 0.000 0.426 6 I N 3.189 123.829 120.570 0.116 0.000 2.306 6 I HA 0.203 4.366 4.170 -0.012 0.000 0.288 6 I C -0.015 176.162 176.117 0.101 0.000 1.036 6 I CA -0.261 61.077 61.300 0.064 0.000 1.221 6 I CB 0.801 38.817 38.000 0.026 0.000 1.385 6 I HN 0.402 nan 8.210 nan 0.000 0.472 7 K N 7.051 127.510 120.400 0.099 0.000 2.219 7 K HA 0.181 4.494 4.320 -0.012 0.000 0.258 7 K C -1.525 175.113 176.600 0.064 0.000 1.008 7 K CA -1.198 55.148 56.287 0.098 0.000 0.928 7 K CB 0.163 32.746 32.500 0.139 0.000 0.983 7 K HN 0.173 nan 8.250 nan 0.000 0.484 8 P HA -0.355 nan 4.420 nan 0.000 0.222 8 P C 1.058 178.375 177.300 0.028 0.000 1.147 8 P CA 2.128 65.251 63.100 0.037 0.000 0.958 8 P CB -0.018 31.702 31.700 0.033 0.000 0.788 9 S N -1.747 113.972 115.700 0.031 0.000 2.500 9 S HA -0.184 4.279 4.470 -0.012 0.000 0.239 9 S C 1.715 176.319 174.600 0.006 0.000 0.989 9 S CA 1.023 59.235 58.200 0.021 0.000 0.951 9 S CB -0.932 62.285 63.200 0.028 0.000 0.759 9 S HN 0.346 nan 8.310 nan 0.000 0.523 10 Q N 0.445 120.244 119.800 -0.000 0.000 2.352 10 Q HA 0.385 4.718 4.340 -0.012 0.000 0.212 10 Q C 0.868 176.865 176.000 -0.005 0.000 0.888 10 Q CA 0.302 56.090 55.803 -0.025 0.000 0.934 10 Q CB 0.118 28.816 28.738 -0.068 0.000 1.093 10 Q HN 0.639 nan 8.270 nan 0.000 0.523 11 A N 1.642 124.467 122.820 0.008 0.000 3.076 11 A HA 0.139 4.452 4.320 -0.012 0.000 0.269 11 A C -0.128 177.437 177.584 -0.031 0.000 1.916 11 A CA 0.618 52.660 52.037 0.007 0.000 1.492 11 A CB -0.272 18.739 19.000 0.018 0.000 1.000 11 A HN 0.131 nan 8.150 nan 0.000 0.615 12 Q N -0.458 119.324 119.800 -0.031 0.000 3.083 12 Q HA 0.508 4.841 4.340 -0.012 0.000 0.310 12 Q C -1.386 174.664 176.000 0.084 0.000 0.880 12 Q CA -0.575 55.184 55.803 -0.073 0.000 0.809 12 Q CB 0.715 29.413 28.738 -0.068 0.000 1.596 12 Q HN 0.721 nan 8.270 nan 0.000 0.487 13 F N -1.841 118.095 119.950 -0.024 0.000 2.631 13 F HA 0.971 5.492 4.527 -0.010 0.000 0.328 13 F C -0.638 175.149 175.800 -0.021 0.000 1.067 13 F CA -1.224 56.760 58.000 -0.027 0.000 0.969 13 F CB 1.129 40.106 39.000 -0.038 0.000 1.332 13 F HN 0.296 nan 8.300 nan 0.000 0.490 14 T N 0.451 115.051 114.554 0.077 0.000 2.887 14 T HA 0.576 4.919 4.350 -0.012 0.000 0.288 14 T C -0.767 173.800 174.700 -0.222 0.000 1.021 14 T CA -0.487 61.597 62.100 -0.027 0.000 1.000 14 T CB 1.641 70.504 68.868 -0.009 0.000 1.034 14 T HN 0.703 nan 8.240 nan 0.000 0.467 15 T N 3.265 117.688 114.554 -0.218 0.000 2.767 15 T HA 0.466 4.809 4.350 -0.012 0.000 0.284 15 T C 0.121 174.748 174.700 -0.123 0.000 0.973 15 T CA -0.757 61.194 62.100 -0.249 0.000 0.996 15 T CB 0.457 69.172 68.868 -0.256 0.000 0.927 15 T HN 0.568 nan 8.240 nan 0.000 0.456 16 R N 1.578 122.035 120.500 -0.071 0.000 2.445 16 R HA 0.701 5.034 4.340 -0.012 0.000 0.308 16 R C -0.909 175.370 176.300 -0.035 0.000 0.961 16 R CA -0.651 55.438 56.100 -0.018 0.000 0.862 16 R CB 1.069 31.402 30.300 0.054 0.000 1.144 16 R HN 0.648 nan 8.270 nan 0.000 0.447 17 S N 1.622 117.214 115.700 -0.180 0.000 2.547 17 S HA 0.882 5.345 4.470 -0.012 0.000 0.281 17 S C -0.324 173.920 174.600 -0.592 0.000 1.118 17 S CA -0.193 57.749 58.200 -0.431 0.000 0.947 17 S CB 2.137 65.177 63.200 -0.267 0.000 1.053 17 S HN 1.028 nan 8.310 nan 0.000 0.482 18 G N 0.602 108.770 108.800 -1.054 0.000 2.512 18 G HA2 0.544 4.497 3.960 -0.012 0.000 0.186 18 G HA3 0.544 4.497 3.960 -0.012 0.000 0.186 18 G C -1.939 172.628 174.900 -0.554 0.000 1.189 18 G CA -0.130 44.586 45.100 -0.641 0.000 0.994 18 G HN 1.178 nan 8.290 nan 0.000 0.506 19 V N 1.111 120.931 119.914 -0.157 0.000 2.709 19 V HA 0.613 4.726 4.120 -0.012 0.000 0.308 19 V C 0.626 176.877 176.094 0.261 0.000 1.062 19 V CA -0.149 62.190 62.300 0.065 0.000 0.901 19 V CB 1.643 33.471 31.823 0.007 0.000 1.003 19 V HN 1.385 nan 8.190 nan 0.000 0.425 20 S N 5.787 121.667 115.700 0.300 0.000 2.558 20 S HA 0.066 4.529 4.470 -0.012 0.000 0.288 20 S C 1.189 175.837 174.600 0.081 0.000 1.318 20 S CA -0.113 58.181 58.200 0.157 0.000 1.056 20 S CB 0.582 63.842 63.200 0.101 0.000 0.853 20 S HN 0.875 nan 8.310 nan 0.000 0.505 21 R N 2.426 122.954 120.500 0.046 0.000 2.369 21 R HA 0.063 4.396 4.340 -0.012 0.000 0.200 21 R C 0.700 177.012 176.300 0.020 0.000 1.046 21 R CA 0.802 56.919 56.100 0.029 0.000 1.057 21 R CB -0.921 29.390 30.300 0.018 0.000 0.888 21 R HN 0.808 nan 8.270 nan 0.000 0.474 22 Q N 0.799 120.612 119.800 0.022 0.000 2.204 22 Q HA 0.149 4.482 4.340 -0.012 0.000 0.209 22 Q C -0.209 175.804 176.000 0.022 0.000 0.861 22 Q CA 0.304 56.117 55.803 0.017 0.000 0.971 22 Q CB 0.412 29.157 28.738 0.012 0.000 1.095 22 Q HN 0.645 nan 8.270 nan 0.000 0.486 23 G N 2.466 111.283 108.800 0.029 0.000 2.372 23 G HA2 -0.266 3.687 3.960 -0.012 0.000 0.297 23 G HA3 -0.266 3.687 3.960 -0.012 0.000 0.297 23 G C -0.233 174.686 174.900 0.031 0.000 1.005 23 G CA 0.629 45.746 45.100 0.029 0.000 1.173 23 G HN 0.054 nan 8.290 nan 0.000 0.511 24 K N 0.130 120.561 120.400 0.051 0.000 2.316 24 K HA 0.674 4.987 4.320 -0.012 0.000 0.251 24 K C -2.484 174.167 176.600 0.086 0.000 0.934 24 K CA -2.449 53.870 56.287 0.053 0.000 0.802 24 K CB 2.099 34.627 32.500 0.047 0.000 1.171 24 K HN 0.009 nan 8.250 nan 0.000 0.426 25 P HA 0.174 nan 4.420 nan 0.000 0.282 25 P C -1.340 176.033 177.300 0.121 0.000 1.262 25 P CA -0.214 62.910 63.100 0.040 0.000 0.773 25 P CB 0.078 31.774 31.700 -0.007 0.000 0.879 26 Y N -0.610 119.673 120.300 -0.029 0.000 2.468 26 Y HA 0.774 5.322 4.550 -0.004 0.000 0.342 26 Y C -0.115 175.756 175.900 -0.048 0.000 1.021 26 Y CA -1.464 56.614 58.100 -0.037 0.000 1.079 26 Y CB 1.548 39.986 38.460 -0.037 0.000 1.226 26 Y HN 0.250 nan 8.280 nan 0.000 0.460 27 S N 4.191 119.943 115.700 0.086 0.000 2.293 27 S HA 0.453 4.916 4.470 -0.012 0.000 0.154 27 S C -1.435 173.163 174.600 -0.004 0.000 1.602 27 S CA -0.578 57.614 58.200 -0.014 0.000 1.260 27 S CB -0.563 62.598 63.200 -0.065 0.000 1.270 27 S HN 0.706 nan 8.310 nan 0.000 0.416 28 L N 3.984 125.243 121.223 0.060 0.000 2.313 28 L HA 0.473 4.806 4.340 -0.012 0.000 0.282 28 L C 0.200 177.000 176.870 -0.117 0.000 1.092 28 L CA -0.482 54.357 54.840 -0.003 0.000 0.831 28 L CB 0.554 42.647 42.059 0.057 0.000 1.159 28 L HN 0.467 nan 8.230 nan 0.000 0.442 29 N N 3.584 122.168 118.700 -0.194 0.000 2.456 29 N HA 0.374 5.107 4.740 -0.012 0.000 0.288 29 N C -0.721 174.701 175.510 -0.147 0.000 1.059 29 N CA -0.489 52.359 53.050 -0.336 0.000 0.946 29 N CB 1.866 39.985 38.487 -0.614 0.000 1.150 29 N HN 0.561 nan 8.380 nan 0.000 0.479 30 E N 0.594 120.731 120.200 -0.105 0.000 2.288 30 E HA 0.331 4.674 4.350 -0.012 0.000 0.268 30 E C -0.862 175.767 176.600 0.048 0.000 0.885 30 E CA -0.685 55.705 56.400 -0.018 0.000 0.767 30 E CB 2.632 32.316 29.700 -0.026 0.000 1.220 30 E HN 0.407 nan 8.360 nan 0.000 0.427 31 Q N 2.530 122.363 119.800 0.055 0.000 2.397 31 Q HA 0.508 4.841 4.340 -0.012 0.000 0.275 31 Q C -1.625 174.376 176.000 0.001 0.000 1.090 31 Q CA -0.716 55.124 55.803 0.060 0.000 0.809 31 Q CB 1.411 30.208 28.738 0.098 0.000 1.362 31 Q HN 0.501 nan 8.270 nan 0.000 0.431 32 L N 2.247 123.447 121.223 -0.040 0.000 2.331 32 L HA 0.736 5.069 4.340 -0.012 0.000 0.275 32 L C -0.300 176.471 176.870 -0.165 0.000 1.022 32 L CA -1.000 53.773 54.840 -0.112 0.000 0.812 32 L CB 1.480 43.441 42.059 -0.163 0.000 1.257 32 L HN 0.848 nan 8.230 nan 0.000 0.435 33 C N -0.633 118.547 119.300 -0.201 0.000 3.080 33 C HA 0.662 5.115 4.460 -0.012 0.000 0.307 33 C C -0.957 173.888 174.990 -0.242 0.000 1.311 33 C CA -1.117 57.784 59.018 -0.195 0.000 1.533 33 C CB 1.288 28.952 27.740 -0.127 0.000 1.970 33 C HN 0.604 nan 8.230 nan 0.000 0.467 34 Y N 0.890 121.184 120.300 -0.010 0.000 2.331 34 Y HA 0.603 5.147 4.550 -0.011 0.000 0.338 34 Y C 0.373 176.272 175.900 -0.001 0.000 0.992 34 Y CA -0.582 57.516 58.100 -0.003 0.000 1.121 34 Y CB 1.572 40.031 38.460 -0.002 0.000 1.184 34 Y HN 0.641 nan 8.280 nan 0.000 0.469 35 V N 3.252 123.267 119.914 0.169 0.000 2.472 35 V HA 0.193 4.306 4.120 -0.012 0.000 0.290 35 V C -0.547 175.606 176.094 0.098 0.000 1.037 35 V CA -0.741 61.620 62.300 0.103 0.000 0.908 35 V CB 1.655 33.519 31.823 0.067 0.000 0.985 35 V HN 0.634 nan 8.190 nan 0.000 0.454 36 D N 3.870 124.316 120.400 0.077 0.000 2.473 36 D HA 0.351 4.984 4.640 -0.012 0.000 0.226 36 D C 0.430 176.764 176.300 0.055 0.000 1.089 36 D CA -0.172 53.866 54.000 0.063 0.000 0.883 36 D CB 0.795 41.627 40.800 0.053 0.000 1.029 36 D HN 0.436 nan 8.370 nan 0.000 0.517 37 L N 3.035 124.292 121.223 0.056 0.000 2.688 37 L HA 0.352 4.685 4.340 -0.012 0.000 0.234 37 L C 1.602 178.495 176.870 0.039 0.000 1.192 37 L CA -0.020 54.849 54.840 0.049 0.000 0.984 37 L CB -0.691 41.398 42.059 0.050 0.000 1.232 37 L HN 0.679 nan 8.230 nan 0.000 0.465 38 G N 1.007 109.829 108.800 0.037 0.000 2.552 38 G HA2 -0.423 3.530 3.960 -0.012 0.000 0.267 38 G HA3 -0.423 3.530 3.960 -0.012 0.000 0.267 38 G C 0.313 175.231 174.900 0.030 0.000 1.174 38 G CA 0.314 45.430 45.100 0.028 0.000 0.955 38 G HN 0.624 nan 8.290 nan 0.000 0.546 39 N N -0.829 117.883 118.700 0.020 0.000 1.279 39 N HA -0.242 4.491 4.740 -0.012 0.000 0.104 39 N C 1.089 176.594 175.510 -0.008 0.000 0.824 39 N CA 2.770 55.827 53.050 0.012 0.000 0.843 39 N CB -1.171 37.334 38.487 0.030 0.000 0.916 39 N HN 1.068 nan 8.380 nan 0.000 0.671 40 E N -1.539 118.636 120.200 -0.041 0.000 2.364 40 E HA 0.022 4.365 4.350 -0.012 0.000 0.203 40 E C -0.213 176.351 176.600 -0.060 0.000 0.888 40 E CA -0.007 56.325 56.400 -0.112 0.000 0.989 40 E CB 0.228 29.780 29.700 -0.247 0.000 0.985 40 E HN 0.521 nan 8.360 nan 0.000 0.499 41 H N 0.455 119.516 119.070 -0.016 0.000 2.616 41 H HA 0.331 4.880 4.556 -0.012 0.000 0.353 41 H C -2.283 173.029 175.328 -0.026 0.000 1.170 41 H CA -2.574 53.455 56.048 -0.032 0.000 1.212 41 H CB 1.180 30.919 29.762 -0.040 0.000 1.653 41 H HN 0.013 nan 8.280 nan 0.000 0.537 42 P HA -0.049 nan 4.420 nan 0.000 0.258 42 P C -0.409 176.945 177.300 0.090 0.000 1.172 42 P CA 0.180 63.279 63.100 -0.001 0.000 0.762 42 P CB 0.103 31.666 31.700 -0.228 0.000 0.764 43 V N 3.165 123.160 119.914 0.135 0.000 2.607 43 V HA 0.263 4.376 4.120 -0.012 0.000 0.289 43 V C 0.573 176.802 176.094 0.225 0.000 1.053 43 V CA -1.186 61.206 62.300 0.153 0.000 0.996 43 V CB 0.938 32.821 31.823 0.100 0.000 0.995 43 V HN 0.317 nan 8.190 nan 0.000 0.476 44 L N 4.841 126.188 121.223 0.207 0.000 2.331 44 L HA 0.649 4.982 4.340 -0.012 0.000 0.278 44 L C -0.172 176.708 176.870 0.017 0.000 1.106 44 L CA 0.566 55.465 54.840 0.099 0.000 0.824 44 L CB 1.227 43.334 42.059 0.079 0.000 1.142 44 L HN 0.614 nan 8.230 nan 0.000 0.443 45 V N 4.622 124.514 119.914 -0.037 0.000 2.925 45 V HA 0.393 4.506 4.120 -0.012 0.000 0.311 45 V C -0.519 175.545 176.094 -0.049 0.000 1.104 45 V CA -1.073 61.211 62.300 -0.027 0.000 0.954 45 V CB 2.183 34.001 31.823 -0.008 0.000 1.022 45 V HN 0.702 nan 8.190 nan 0.000 0.427 46 K N 4.140 124.521 120.400 -0.031 0.000 2.244 46 K HA 0.492 4.805 4.320 -0.012 0.000 0.263 46 K C -0.659 175.932 176.600 -0.016 0.000 1.103 46 K CA -0.401 55.870 56.287 -0.026 0.000 0.966 46 K CB 0.150 32.637 32.500 -0.021 0.000 1.429 46 K HN 0.596 nan 8.250 nan 0.000 0.434 47 I N 3.804 124.372 120.570 -0.003 0.000 2.494 47 I HA -0.020 4.143 4.170 -0.012 0.000 0.289 47 I C 0.490 176.619 176.117 0.020 0.000 1.106 47 I CA 0.106 61.420 61.300 0.024 0.000 1.369 47 I CB 0.794 38.847 38.000 0.089 0.000 1.410 47 I HN 0.450 nan 8.210 nan 0.000 0.523 48 T N 7.890 122.444 114.554 -0.001 0.000 2.870 48 T HA 0.382 4.725 4.350 -0.012 0.000 0.300 48 T C 0.051 174.744 174.700 -0.011 0.000 0.989 48 T CA -0.099 61.991 62.100 -0.016 0.000 1.139 48 T CB 0.292 69.141 68.868 -0.030 0.000 0.920 48 T HN 0.285 nan 8.240 nan 0.000 0.537 49 L N 3.329 124.539 121.223 -0.022 0.000 2.334 49 L HA 0.423 4.756 4.340 -0.012 0.000 0.276 49 L C 0.693 177.545 176.870 -0.030 0.000 1.014 49 L CA -1.143 53.682 54.840 -0.026 0.000 0.815 49 L CB 1.348 43.409 42.059 0.002 0.000 1.268 49 L HN 0.589 nan 8.230 nan 0.000 0.428 50 D N 1.353 121.735 120.400 -0.030 0.000 2.364 50 D HA -0.039 4.594 4.640 -0.012 0.000 0.236 50 D C -0.024 176.267 176.300 -0.016 0.000 1.221 50 D CA 0.151 54.137 54.000 -0.023 0.000 0.891 50 D CB 0.909 41.696 40.800 -0.022 0.000 1.190 50 D HN 0.420 nan 8.370 nan 0.000 0.449 51 E N -0.631 119.563 120.200 -0.011 0.000 2.398 51 E HA 0.239 4.582 4.350 -0.012 0.000 0.263 51 E C 1.060 177.661 176.600 0.001 0.000 1.046 51 E CA 0.909 57.306 56.400 -0.005 0.000 0.908 51 E CB 0.517 30.215 29.700 -0.004 0.000 0.963 51 E HN 0.578 nan 8.360 nan 0.000 0.431 52 G N 3.859 112.667 108.800 0.013 0.000 4.236 52 G HA2 -0.432 3.521 3.960 -0.012 0.000 0.222 52 G HA3 -0.432 3.521 3.960 -0.012 0.000 0.222 52 G C 0.169 175.082 174.900 0.022 0.000 1.354 52 G CA 0.388 45.498 45.100 0.017 0.000 0.966 52 G HN 0.674 nan 8.290 nan 0.000 0.624 53 Q N 2.776 122.574 119.800 -0.003 0.000 3.514 53 Q HA -0.001 4.332 4.340 -0.012 0.000 0.372 53 Q C -1.748 174.232 176.000 -0.032 0.000 1.068 53 Q CA 0.407 56.187 55.803 -0.039 0.000 1.271 53 Q CB 0.105 28.797 28.738 -0.076 0.000 0.961 53 Q HN 0.521 nan 8.270 nan 0.000 0.434 54 P HA 0.037 nan 4.420 nan 0.000 0.271 54 P C -0.818 176.344 177.300 -0.230 0.000 1.216 54 P CA -0.080 62.937 63.100 -0.139 0.000 0.771 54 P CB 0.627 32.251 31.700 -0.127 0.000 0.864 55 A N 4.213 126.885 122.820 -0.248 0.000 2.587 55 A HA 0.031 4.344 4.320 -0.012 0.000 0.233 55 A C -0.044 177.432 177.584 -0.181 0.000 1.049 55 A CA 0.261 52.170 52.037 -0.212 0.000 0.754 55 A CB -0.738 18.100 19.000 -0.270 0.000 0.977 55 A HN 0.456 nan 8.150 nan 0.000 0.509 56 Y N 0.596 120.859 120.300 -0.063 0.000 2.330 56 Y HA 0.368 4.912 4.550 -0.011 0.000 0.341 56 Y C 1.058 176.958 175.900 -0.000 0.000 1.278 56 Y CA 0.610 58.690 58.100 -0.034 0.000 1.453 56 Y CB 0.547 38.911 38.460 -0.160 0.000 1.342 56 Y HN 0.835 nan 8.280 nan 0.000 0.590 57 A N 1.836 124.826 122.820 0.283 0.000 2.295 57 A HA 0.587 4.900 4.320 -0.012 0.000 0.318 57 A C -2.593 175.121 177.584 0.216 0.000 1.134 57 A CA -2.094 50.050 52.037 0.178 0.000 0.827 57 A CB -0.118 18.963 19.000 0.136 0.000 1.136 57 A HN 0.517 nan 8.150 nan 0.000 0.493 58 P HA 0.352 nan 4.420 nan 0.000 0.261 58 P C 0.447 177.835 177.300 0.146 0.000 1.173 58 P CA 1.468 64.649 63.100 0.134 0.000 0.760 58 P CB 0.360 32.106 31.700 0.077 0.000 0.783 59 G N 1.789 110.698 108.800 0.182 0.000 2.359 59 G HA2 0.197 4.150 3.960 -0.012 0.000 0.293 59 G HA3 0.197 4.150 3.960 -0.012 0.000 0.293 59 G C -1.982 173.015 174.900 0.161 0.000 1.300 59 G CA -0.976 44.186 45.100 0.104 0.000 0.888 59 G HN 0.375 nan 8.290 nan 0.000 0.541 60 L N 0.544 121.776 121.223 0.015 0.000 2.367 60 L HA 0.620 4.953 4.340 -0.012 0.000 0.275 60 L C -0.340 176.447 176.870 -0.138 0.000 1.129 60 L CA -0.027 54.820 54.840 0.012 0.000 0.839 60 L CB -0.166 41.876 42.059 -0.029 0.000 1.133 60 L HN 0.565 nan 8.230 nan 0.000 0.453 61 Y N 0.957 121.233 120.300 -0.040 0.000 2.638 61 Y HA 0.573 5.117 4.550 -0.011 0.000 0.339 61 Y C 0.378 176.254 175.900 -0.040 0.000 1.084 61 Y CA -0.736 57.324 58.100 -0.066 0.000 1.068 61 Y CB 2.231 40.604 38.460 -0.145 0.000 1.294 61 Y HN 0.413 nan 8.280 nan 0.000 0.480 62 T N 0.960 115.618 114.554 0.173 0.000 2.912 62 T HA 0.432 4.775 4.350 -0.012 0.000 0.299 62 T C -1.240 173.529 174.700 0.114 0.000 1.052 62 T CA -0.631 61.536 62.100 0.111 0.000 0.996 62 T CB 1.436 70.352 68.868 0.080 0.000 1.070 62 T HN 0.356 nan 8.240 nan 0.000 0.465 63 V N 4.509 124.473 119.914 0.084 0.000 2.599 63 V HA 0.087 4.200 4.120 -0.012 0.000 0.300 63 V C 0.663 176.830 176.094 0.121 0.000 1.034 63 V CA 0.007 62.350 62.300 0.071 0.000 1.115 63 V CB 0.123 31.983 31.823 0.062 0.000 0.934 63 V HN 0.758 nan 8.190 nan 0.000 0.485 64 H N 4.683 123.777 119.070 0.039 0.000 2.473 64 H HA 0.266 4.815 4.556 -0.012 0.000 0.327 64 H C 0.799 176.179 175.328 0.087 0.000 1.105 64 H CA -0.780 55.307 56.048 0.065 0.000 1.280 64 H CB 1.496 31.290 29.762 0.052 0.000 1.450 64 H HN 0.604 nan 8.280 nan 0.000 0.492 65 L N 3.107 123.994 121.223 -0.561 0.000 2.349 65 L HA -0.207 4.126 4.340 -0.012 0.000 0.220 65 L C 2.347 179.210 176.870 -0.012 0.000 1.130 65 L CA 1.260 56.038 54.840 -0.103 0.000 0.791 65 L CB -0.251 41.719 42.059 -0.149 0.000 0.918 65 L HN 0.620 nan 8.230 nan 0.000 0.444 66 S N -2.355 113.307 115.700 -0.063 0.000 2.584 66 S HA -0.106 4.357 4.470 -0.012 0.000 0.240 66 S C 1.792 176.386 174.600 -0.011 0.000 0.975 66 S CA 1.014 59.270 58.200 0.094 0.000 0.949 66 S CB -0.224 63.124 63.200 0.247 0.000 0.761 66 S HN 0.348 nan 8.310 nan 0.000 0.536 67 S N 0.570 116.163 115.700 -0.177 0.000 2.528 67 S HA 0.313 4.776 4.470 -0.012 0.000 0.219 67 S C -0.148 174.112 174.600 -0.566 0.000 0.985 67 S CA -0.048 57.921 58.200 -0.385 0.000 0.914 67 S CB -0.178 62.675 63.200 -0.578 0.000 0.776 67 S HN 0.565 nan 8.310 nan 0.000 0.526 68 F N 3.141 123.081 119.950 -0.018 0.000 2.388 68 F HA 0.424 4.945 4.527 -0.011 0.000 0.358 68 F C 0.400 176.185 175.800 -0.026 0.000 1.122 68 F CA -1.160 56.824 58.000 -0.027 0.000 1.056 68 F CB 0.856 39.832 39.000 -0.040 0.000 1.155 68 F HN -0.070 nan 8.300 nan 0.000 0.461 69 K N 1.209 121.679 120.400 0.116 0.000 2.245 69 K HA 0.915 5.228 4.320 -0.012 0.000 0.234 69 K C -1.606 175.022 176.600 0.046 0.000 1.021 69 K CA -1.117 55.210 56.287 0.066 0.000 0.898 69 K CB 2.417 34.932 32.500 0.025 0.000 1.163 69 K HN 0.404 nan 8.250 nan 0.000 0.459 70 V N -0.097 119.824 119.914 0.010 0.000 2.808 70 V HA 0.733 4.846 4.120 -0.012 0.000 0.308 70 V C -0.753 175.321 176.094 -0.034 0.000 1.099 70 V CA 0.032 62.315 62.300 -0.028 0.000 0.920 70 V CB 1.710 33.508 31.823 -0.041 0.000 1.014 70 V HN 1.076 nan 8.190 nan 0.000 0.425 71 G N 2.575 111.341 108.800 -0.057 0.000 3.085 71 G HA2 0.437 4.390 3.960 -0.012 0.000 0.264 71 G HA3 0.437 4.390 3.960 -0.012 0.000 0.264 71 G C -0.081 174.795 174.900 -0.040 0.000 1.206 71 G CA 0.318 45.399 45.100 -0.032 0.000 0.809 71 G HN 0.749 nan 8.290 nan 0.000 0.592 72 Q N -1.216 118.595 119.800 0.019 0.000 2.689 72 Q HA -0.352 3.981 4.340 -0.012 0.000 0.471 72 Q C 1.529 177.599 176.000 0.118 0.000 0.490 72 Q CA 2.971 58.827 55.803 0.089 0.000 1.012 72 Q CB -0.987 27.855 28.738 0.174 0.000 1.862 72 Q HN 0.864 nan 8.270 nan 0.000 1.107 73 F N -0.265 119.688 119.950 0.006 0.000 2.873 73 F HA 0.552 5.071 4.527 -0.012 0.000 0.289 73 F C 0.816 176.618 175.800 0.004 0.000 1.206 73 F CA 0.378 58.381 58.000 0.004 0.000 1.401 73 F CB 0.062 39.064 39.000 0.003 0.000 0.996 73 F HN 0.516 nan 8.300 nan 0.000 0.511 74 G N 1.093 109.766 108.800 -0.212 0.000 2.212 74 G HA2 -0.233 3.720 3.960 -0.012 0.000 0.255 74 G HA3 -0.233 3.720 3.960 -0.012 0.000 0.255 74 G C -0.030 174.593 174.900 -0.461 0.000 1.062 74 G CA 0.115 45.063 45.100 -0.253 0.000 0.815 74 G HN 0.934 nan 8.290 nan 0.000 0.497 75 S N -0.556 114.810 115.700 -0.557 0.000 2.416 75 S HA 0.617 5.080 4.470 -0.012 0.000 0.287 75 S C 0.230 174.695 174.600 -0.226 0.000 1.139 75 S CA -0.791 57.092 58.200 -0.529 0.000 1.058 75 S CB 2.195 65.106 63.200 -0.482 0.000 0.967 75 S HN 1.028 nan 8.310 nan 0.000 0.495 76 L N 4.264 125.387 121.223 -0.167 0.000 2.360 76 L HA 0.546 4.879 4.340 -0.012 0.000 0.276 76 L C -0.646 176.228 176.870 0.007 0.000 1.121 76 L CA 0.331 55.139 54.840 -0.053 0.000 0.845 76 L CB 0.351 42.380 42.059 -0.049 0.000 1.143 76 L HN 0.793 nan 8.230 nan 0.000 0.452 77 M N 5.256 124.890 119.600 0.058 0.000 2.572 77 M HA 0.480 4.953 4.480 -0.012 0.000 0.299 77 M C -0.738 175.621 176.300 0.100 0.000 1.205 77 M CA -0.372 54.969 55.300 0.069 0.000 0.876 77 M CB 1.544 34.160 32.600 0.026 0.000 1.728 77 M HN 0.210 nan 8.290 nan 0.000 0.458 78 I N 1.804 122.403 120.570 0.049 0.000 2.452 78 I HA 0.062 4.225 4.170 -0.012 0.000 0.287 78 I C 0.539 176.600 176.117 -0.094 0.000 1.079 78 I CA 0.270 61.505 61.300 -0.109 0.000 1.387 78 I CB 0.699 38.596 38.000 -0.171 0.000 1.404 78 I HN 0.812 nan 8.210 nan 0.000 0.522 79 D N 5.910 126.244 120.400 -0.109 0.000 2.089 79 D HA 0.058 4.691 4.640 -0.012 0.000 0.246 79 D C 0.677 176.930 176.300 -0.078 0.000 1.015 79 D CA 1.141 55.100 54.000 -0.069 0.000 0.917 79 D CB 0.475 41.247 40.800 -0.047 0.000 1.015 79 D HN 0.245 nan 8.370 nan 0.000 0.425 80 R N 0.373 120.826 120.500 -0.078 0.000 2.536 80 R HA 0.369 4.702 4.340 -0.012 0.000 0.279 80 R C -0.534 175.710 176.300 -0.093 0.000 1.001 80 R CA -0.702 55.362 56.100 -0.061 0.000 1.027 80 R CB 1.162 31.445 30.300 -0.029 0.000 1.096 80 R HN 0.351 nan 8.270 nan 0.000 0.502 81 L N 3.938 125.118 121.223 -0.071 0.000 2.295 81 L HA 0.256 4.589 4.340 -0.012 0.000 0.288 81 L C -0.072 176.799 176.870 0.002 0.000 1.079 81 L CA -0.257 54.532 54.840 -0.085 0.000 0.830 81 L CB 0.326 42.343 42.059 -0.068 0.000 1.200 81 L HN 0.242 nan 8.230 nan 0.000 0.438 82 R N 4.474 124.979 120.500 0.009 0.000 2.215 82 R HA 0.474 4.807 4.340 -0.012 0.000 0.336 82 R C -0.785 175.565 176.300 0.084 0.000 0.996 82 R CA -0.218 55.950 56.100 0.113 0.000 0.847 82 R CB 0.832 31.209 30.300 0.128 0.000 1.127 82 R HN 0.496 nan 8.270 nan 0.000 0.465 83 L N 3.970 125.181 121.223 -0.020 0.000 2.312 83 L HA 0.519 4.852 4.340 -0.012 0.000 0.281 83 L C 0.166 177.076 176.870 0.067 0.000 1.070 83 L CA -1.038 53.716 54.840 -0.143 0.000 0.805 83 L CB 1.004 42.652 42.059 -0.685 0.000 1.174 83 L HN 0.335 nan 8.230 nan 0.000 0.434 84 V N 0.973 121.001 119.914 0.190 0.000 2.919 84 V HA 0.597 4.710 4.120 -0.012 0.000 0.316 84 V C -2.540 173.618 176.094 0.107 0.000 1.077 84 V CA -2.945 59.460 62.300 0.175 0.000 0.977 84 V CB 1.382 33.245 31.823 0.067 0.000 1.039 84 V HN 0.513 nan 8.190 nan 0.000 0.441 85 P HA 0.191 nan 4.420 nan 0.000 0.265 85 P C -0.237 176.963 177.300 -0.167 0.000 1.187 85 P CA 0.650 63.555 63.100 -0.325 0.000 0.766 85 P CB 0.374 31.907 31.700 -0.278 0.000 0.820 86 A N 3.440 126.141 122.820 -0.197 0.000 2.440 86 A HA 0.326 4.639 4.320 -0.012 0.000 0.251 86 A C 0.324 177.862 177.584 -0.076 0.000 1.089 86 A CA -0.354 51.629 52.037 -0.091 0.000 0.779 86 A CB -0.234 18.722 19.000 -0.073 0.000 1.022 86 A HN 0.588 nan 8.150 nan 0.000 0.492 87 K N 0.000 120.377 120.400 -0.039 0.000 2.780 87 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 87 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 87 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543