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 1qqk_1_B DATA FIRST_RESID 9 DATA SEQUENCE DIRVRRLFCR TQWYLRIDKR GKVKGTQEMR NSYNIMEIRT VAVGIVAIKG DATA SEQUENCE VESEYYLAMN XXXKLYAKKE CNEDCNFKEL ILENHYNTYA SAKWTHSXXX DATA SEQUENCE MFVALNQKGL PVKGKKTKKE QKTAHFLPMA I 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.304 176.300 0.007 0.000 2.045 9 D CA 0.000 54.004 54.000 0.006 0.000 0.868 9 D CB 0.000 40.805 40.800 0.008 0.000 0.688 10 I N 2.661 123.235 120.570 0.006 0.000 2.647 10 I HA 0.524 4.694 4.170 -0.000 0.000 0.295 10 I C -0.109 176.010 176.117 0.002 0.000 1.078 10 I CA -0.626 60.676 61.300 0.004 0.000 1.048 10 I CB 2.254 40.255 38.000 0.003 0.000 1.239 10 I HN 0.188 nan 8.210 nan 0.000 0.421 11 R N 3.363 123.862 120.500 -0.001 0.000 2.888 11 R HA 0.872 5.212 4.340 -0.000 0.000 0.264 11 R C -1.715 174.581 176.300 -0.007 0.000 1.045 11 R CA -0.859 55.241 56.100 0.000 0.000 0.962 11 R CB 2.534 32.837 30.300 0.005 0.000 1.210 11 R HN 0.337 nan 8.270 nan 0.000 0.479 12 V N 0.749 120.662 119.914 -0.002 0.000 2.624 12 V HA 0.564 4.684 4.120 -0.000 0.000 0.294 12 V C -0.609 175.491 176.094 0.010 0.000 1.077 12 V CA -1.108 61.189 62.300 -0.005 0.000 0.905 12 V CB 1.224 33.042 31.823 -0.009 0.000 1.025 12 V HN 0.654 nan 8.190 nan 0.000 0.440 13 R N 2.918 123.427 120.500 0.015 0.000 3.151 13 R HA 0.688 5.028 4.340 -0.000 0.000 0.231 13 R C 0.251 176.590 176.300 0.065 0.000 1.511 13 R CA -0.906 55.221 56.100 0.045 0.000 1.047 13 R CB 1.613 31.945 30.300 0.053 0.000 1.565 13 R HN 0.537 nan 8.270 nan 0.000 0.513 14 R N -0.253 120.319 120.500 0.120 0.000 2.250 14 R HA 0.215 4.555 4.340 -0.000 0.000 0.194 14 R C -0.309 176.135 176.300 0.240 0.000 0.927 14 R CA -0.373 55.839 56.100 0.186 0.000 1.052 14 R CB 0.145 30.596 30.300 0.252 0.000 1.055 14 R HN 0.162 nan 8.270 nan 0.000 0.537 15 L N 1.728 123.082 121.223 0.218 0.000 3.386 15 L HA -0.177 4.163 4.340 -0.000 0.000 0.686 15 L C -0.965 176.161 176.870 0.426 0.000 1.220 15 L CA 0.269 55.251 54.840 0.236 0.000 1.165 15 L CB -1.206 40.862 42.059 0.015 0.000 1.730 15 L HN 0.098 nan 8.230 nan 0.000 0.889 16 F N 2.198 122.254 119.950 0.176 0.000 2.445 16 F HA 0.372 4.899 4.527 0.000 0.000 0.359 16 F C 1.168 177.035 175.800 0.112 0.000 1.101 16 F CA -0.378 57.594 58.000 -0.047 0.000 1.177 16 F CB 0.719 39.589 39.000 -0.216 0.000 1.110 16 F HN 0.491 nan 8.300 nan 0.000 0.522 17 C N 5.634 124.724 119.300 -0.351 0.000 2.876 17 C HA 0.224 4.684 4.460 -0.000 0.000 0.276 17 C C 2.027 176.458 174.990 -0.931 0.000 1.582 17 C CA -0.188 58.439 59.018 -0.651 0.000 2.061 17 C CB 0.597 28.052 27.740 -0.476 0.000 2.044 17 C HN 1.029 nan 8.230 nan 0.000 0.647 18 R N -0.752 119.332 120.500 -0.694 0.000 2.287 18 R HA 0.109 4.449 4.340 -0.000 0.000 0.197 18 R C 1.858 177.921 176.300 -0.394 0.000 0.900 18 R CA 1.430 57.180 56.100 -0.583 0.000 1.052 18 R CB -0.768 29.178 30.300 -0.590 0.000 1.117 18 R HN 0.846 nan 8.270 nan 0.000 0.568 19 T N -0.166 114.212 114.554 -0.292 0.000 3.155 19 T HA -0.020 4.330 4.350 -0.000 0.000 0.264 19 T C -0.062 174.652 174.700 0.023 0.000 1.160 19 T CA 0.274 62.340 62.100 -0.057 0.000 1.075 19 T CB -0.119 68.801 68.868 0.087 0.000 0.921 19 T HN 0.166 nan 8.240 nan 0.000 0.533 20 Q N -1.198 118.506 119.800 -0.161 0.000 2.470 20 Q HA -0.099 4.241 4.340 -0.000 0.000 0.281 20 Q C -1.101 174.967 176.000 0.114 0.000 1.260 20 Q CA 0.701 56.488 55.803 -0.027 0.000 0.815 20 Q CB -2.239 26.490 28.738 -0.015 0.000 1.204 20 Q HN 0.827 nan 8.270 nan 0.000 0.444 21 W N -0.851 120.572 121.300 0.205 0.000 3.038 21 W HA 0.669 5.329 4.660 -0.000 0.000 0.347 21 W C -0.253 176.467 176.519 0.335 0.000 1.219 21 W CA -0.711 56.835 57.345 0.335 0.000 1.142 21 W CB 0.938 30.498 29.460 0.166 0.000 1.484 21 W HN 0.042 nan 8.180 nan 0.000 0.586 22 Y N 1.410 122.100 120.300 0.650 0.000 2.429 22 Y HA 0.525 5.075 4.550 0.000 0.000 0.342 22 Y C 0.043 176.177 175.900 0.390 0.000 1.004 22 Y CA -1.271 57.134 58.100 0.508 0.000 1.075 22 Y CB 1.012 39.682 38.460 0.349 0.000 1.214 22 Y HN 0.108 nan 8.280 nan 0.000 0.455 23 L N 3.683 125.206 121.223 0.500 0.000 2.452 23 L HA 0.522 4.862 4.340 -0.000 0.000 0.267 23 L C -0.243 176.779 176.870 0.254 0.000 1.188 23 L CA -0.064 54.976 54.840 0.335 0.000 0.821 23 L CB 0.460 42.652 42.059 0.222 0.000 1.102 23 L HN 0.825 nan 8.230 nan 0.000 0.470 24 R N 4.379 124.983 120.500 0.173 0.000 2.579 24 R HA 0.531 4.871 4.340 -0.000 0.000 0.260 24 R C -2.021 174.348 176.300 0.115 0.000 1.103 24 R CA -0.607 55.585 56.100 0.152 0.000 0.942 24 R CB 0.986 31.387 30.300 0.168 0.000 1.251 24 R HN 0.728 nan 8.270 nan 0.000 0.450 25 I N 2.448 123.089 120.570 0.117 0.000 2.646 25 I HA 0.352 4.522 4.170 -0.000 0.000 0.299 25 I C -0.471 175.731 176.117 0.142 0.000 1.036 25 I CA -0.931 60.425 61.300 0.094 0.000 1.074 25 I CB 2.217 40.257 38.000 0.067 0.000 1.258 25 I HN 0.618 nan 8.210 nan 0.000 0.430 26 D N 2.457 122.900 120.400 0.071 0.000 2.487 26 D HA 0.249 4.889 4.640 -0.000 0.000 0.262 26 D C 0.835 177.134 176.300 -0.003 0.000 1.130 26 D CA -0.429 53.637 54.000 0.110 0.000 1.038 26 D CB 1.282 42.079 40.800 -0.004 0.000 1.142 26 D HN 0.466 nan 8.370 nan 0.000 0.575 27 K N -0.111 120.359 120.400 0.117 0.000 2.155 27 K HA 0.036 4.356 4.320 -0.000 0.000 0.203 27 K C 1.429 177.925 176.600 -0.175 0.000 1.052 27 K CA 0.614 56.912 56.287 0.019 0.000 0.948 27 K CB 0.370 32.977 32.500 0.178 0.000 0.728 27 K HN -0.032 nan 8.250 nan 0.000 0.448 28 R N 0.197 120.612 120.500 -0.142 0.000 2.300 28 R HA 0.070 4.410 4.340 -0.000 0.000 0.199 28 R C 0.795 176.993 176.300 -0.170 0.000 0.920 28 R CA 0.905 56.936 56.100 -0.114 0.000 1.046 28 R CB 0.486 30.761 30.300 -0.041 0.000 0.984 28 R HN 0.639 nan 8.270 nan 0.000 0.493 29 G N 0.405 109.024 108.800 -0.302 0.000 2.229 29 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.189 29 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.189 29 G C -0.130 174.760 174.900 -0.016 0.000 1.000 29 G CA -0.488 44.496 45.100 -0.193 0.000 0.663 29 G HN 0.138 nan 8.290 nan 0.000 0.493 30 K N 1.438 121.819 120.400 -0.032 0.000 2.315 30 K HA 0.351 4.671 4.320 -0.000 0.000 0.291 30 K C 0.362 176.973 176.600 0.017 0.000 1.074 30 K CA -0.142 56.145 56.287 0.001 0.000 0.936 30 K CB 1.983 34.472 32.500 -0.018 0.000 1.049 30 K HN 0.335 nan 8.250 nan 0.000 0.471 31 V N 4.102 124.045 119.914 0.049 0.000 2.302 31 V HA 0.117 4.237 4.120 -0.000 0.000 0.244 31 V C 0.501 176.614 176.094 0.032 0.000 1.160 31 V CA 0.419 62.755 62.300 0.059 0.000 1.127 31 V CB -0.446 31.433 31.823 0.094 0.000 1.253 31 V HN 0.805 nan 8.190 nan 0.000 0.496 32 K N 4.215 124.627 120.400 0.020 0.000 2.552 32 K HA 0.928 5.248 4.320 -0.000 0.000 0.288 32 K C 0.585 177.182 176.600 -0.005 0.000 0.976 32 K CA -0.316 55.962 56.287 -0.015 0.000 1.407 32 K CB 0.169 32.653 32.500 -0.027 0.000 1.832 32 K HN 1.754 nan 8.250 nan 0.000 0.806 33 G N -0.934 107.848 108.800 -0.030 0.000 2.657 33 G HA2 0.462 4.422 3.960 -0.000 0.000 0.303 33 G HA3 0.462 4.422 3.960 -0.000 0.000 0.303 33 G C -1.078 173.876 174.900 0.090 0.000 1.457 33 G CA 0.491 45.607 45.100 0.028 0.000 0.982 33 G HN 0.775 nan 8.290 nan 0.000 0.583 34 T N -0.465 114.305 114.554 0.361 0.000 2.900 34 T HA 0.581 4.931 4.350 -0.000 0.000 0.295 34 T C 1.280 176.385 174.700 0.675 0.000 1.044 34 T CA 1.039 63.463 62.100 0.540 0.000 0.995 34 T CB 1.617 70.639 68.868 0.257 0.000 1.072 34 T HN 1.240 nan 8.240 nan 0.000 0.473 35 Q N 1.195 121.313 119.800 0.529 0.000 2.488 35 Q HA 0.259 4.599 4.340 -0.000 0.000 0.211 35 Q C 0.886 176.923 176.000 0.062 0.000 0.967 35 Q CA 1.500 57.409 55.803 0.176 0.000 0.926 35 Q CB -1.210 27.329 28.738 -0.332 0.000 0.992 35 Q HN 1.050 nan 8.270 nan 0.000 0.506 36 E N -0.017 120.182 120.200 -0.002 0.000 2.344 36 E HA 0.505 4.855 4.350 -0.000 0.000 0.270 36 E C 0.692 177.031 176.600 -0.434 0.000 1.021 36 E CA 0.151 56.461 56.400 -0.150 0.000 0.887 36 E CB 0.516 30.174 29.700 -0.069 0.000 0.997 36 E HN 0.680 nan 8.360 nan 0.000 0.429 37 M N 2.461 121.796 119.600 -0.442 0.000 2.094 37 M HA 0.064 4.544 4.480 -0.000 0.000 0.256 37 M C 1.967 178.076 176.300 -0.319 0.000 1.096 37 M CA 1.681 56.641 55.300 -0.566 0.000 1.133 37 M CB 0.014 32.422 32.600 -0.320 0.000 1.284 37 M HN 0.497 nan 8.290 nan 0.000 0.424 38 R N 1.078 121.474 120.500 -0.173 0.000 2.303 38 R HA -0.070 4.270 4.340 -0.000 0.000 0.225 38 R C 0.337 176.596 176.300 -0.069 0.000 1.114 38 R CA 0.379 56.420 56.100 -0.097 0.000 1.007 38 R CB -1.187 29.077 30.300 -0.060 0.000 0.861 38 R HN 0.597 nan 8.270 nan 0.000 0.471 39 N N 1.919 120.568 118.700 -0.085 0.000 2.278 39 N HA -0.102 4.638 4.740 -0.000 0.000 0.287 39 N C -0.695 174.831 175.510 0.027 0.000 1.374 39 N CA 0.548 53.584 53.050 -0.022 0.000 1.007 39 N CB 0.287 38.758 38.487 -0.028 0.000 1.428 39 N HN -0.035 nan 8.380 nan 0.000 0.489 40 S N 3.847 119.578 115.700 0.053 0.000 2.930 40 S HA 0.015 4.485 4.470 -0.000 0.000 0.257 40 S C 0.283 174.948 174.600 0.108 0.000 1.208 40 S CA -0.282 57.952 58.200 0.058 0.000 1.233 40 S CB -0.323 62.893 63.200 0.027 0.000 0.900 40 S HN 0.584 nan 8.310 nan 0.000 0.472 41 Y N 1.666 121.959 120.300 -0.012 0.000 2.612 41 Y HA 0.225 4.775 4.550 -0.000 0.000 0.250 41 Y C 1.196 177.100 175.900 0.006 0.000 1.175 41 Y CA -0.413 57.684 58.100 -0.006 0.000 1.205 41 Y CB 0.022 38.478 38.460 -0.008 0.000 1.201 41 Y HN 0.544 nan 8.280 nan 0.000 0.532 42 N N -1.310 117.466 118.700 0.127 0.000 2.171 42 N HA 0.178 4.918 4.740 -0.000 0.000 0.212 42 N C -0.419 175.133 175.510 0.071 0.000 1.184 42 N CA -0.069 53.047 53.050 0.111 0.000 0.888 42 N CB 0.273 38.835 38.487 0.125 0.000 1.038 42 N HN 0.011 nan 8.380 nan 0.000 0.517 43 I N 1.860 122.447 120.570 0.028 0.000 2.533 43 I HA 0.082 4.252 4.170 -0.000 0.000 0.284 43 I C 0.116 176.225 176.117 -0.012 0.000 1.109 43 I CA 0.197 61.504 61.300 0.012 0.000 1.412 43 I CB 0.647 38.643 38.000 -0.006 0.000 1.396 43 I HN 0.174 nan 8.210 nan 0.000 0.543 44 M N 5.393 124.988 119.600 -0.008 0.000 2.364 44 M HA 0.302 4.782 4.480 -0.000 0.000 0.334 44 M C -0.406 175.866 176.300 -0.048 0.000 1.107 44 M CA -0.744 54.532 55.300 -0.040 0.000 0.988 44 M CB 1.558 34.127 32.600 -0.051 0.000 1.673 44 M HN 0.399 nan 8.290 nan 0.000 0.441 45 E N 3.397 123.558 120.200 -0.065 0.000 2.115 45 E HA 0.490 4.840 4.350 -0.000 0.000 0.282 45 E C -1.442 175.128 176.600 -0.050 0.000 0.987 45 E CA -0.099 56.268 56.400 -0.055 0.000 0.797 45 E CB 0.473 30.132 29.700 -0.068 0.000 1.086 45 E HN 0.564 nan 8.360 nan 0.000 0.397 46 I N 5.460 126.006 120.570 -0.040 0.000 2.355 46 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 46 I C 0.601 176.711 176.117 -0.012 0.000 0.999 46 I CA -0.762 60.513 61.300 -0.041 0.000 1.163 46 I CB 1.036 38.993 38.000 -0.072 0.000 1.316 46 I HN 0.325 nan 8.210 nan 0.000 0.454 47 R N 3.086 123.589 120.500 0.006 0.000 2.691 47 R HA 0.644 4.984 4.340 -0.000 0.000 0.259 47 R C -0.331 175.981 176.300 0.019 0.000 1.048 47 R CA -0.574 55.537 56.100 0.018 0.000 1.086 47 R CB 2.304 32.624 30.300 0.034 0.000 1.166 47 R HN 0.652 nan 8.270 nan 0.000 0.526 48 T N -1.961 112.603 114.554 0.016 0.000 2.807 48 T HA 0.354 4.704 4.350 -0.000 0.000 0.279 48 T C 0.664 175.367 174.700 0.006 0.000 0.993 48 T CA -0.788 61.322 62.100 0.015 0.000 0.970 48 T CB 1.413 70.289 68.868 0.014 0.000 0.950 48 T HN 0.365 nan 8.240 nan 0.000 0.441 49 V N -0.754 119.160 119.914 0.001 0.000 3.380 49 V HA 0.825 4.945 4.120 -0.000 0.000 0.307 49 V C 0.438 176.522 176.094 -0.016 0.000 1.434 49 V CA -0.024 62.267 62.300 -0.014 0.000 1.075 49 V CB -1.091 30.714 31.823 -0.030 0.000 0.954 49 V HN 1.493 nan 8.190 nan 0.000 0.444 50 A N -0.967 121.849 122.820 -0.007 0.000 2.597 50 A HA 0.486 4.806 4.320 -0.000 0.000 0.302 50 A C -0.818 176.766 177.584 0.001 0.000 0.942 50 A CA 0.055 52.087 52.037 -0.008 0.000 0.665 50 A CB 0.622 19.612 19.000 -0.015 0.000 1.293 50 A HN 0.911 nan 8.150 nan 0.000 0.415 51 V N 2.277 122.192 119.914 0.002 0.000 2.644 51 V HA 0.412 4.532 4.120 -0.000 0.000 0.305 51 V C 1.496 177.597 176.094 0.011 0.000 1.053 51 V CA 3.013 65.318 62.300 0.008 0.000 1.186 51 V CB 0.548 32.374 31.823 0.006 0.000 0.895 51 V HN 2.894 nan 8.190 nan 0.000 0.490 52 G N 5.578 114.390 108.800 0.020 0.000 3.597 52 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.202 52 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.202 52 G C 0.179 175.103 174.900 0.041 0.000 1.702 52 G CA -0.062 45.054 45.100 0.027 0.000 1.354 52 G HN 0.847 nan 8.290 nan 0.000 0.609 53 I N 1.748 122.336 120.570 0.030 0.000 2.779 53 I HA 0.536 4.706 4.170 -0.000 0.000 0.285 53 I C 0.608 176.753 176.117 0.047 0.000 1.134 53 I CA -0.497 60.826 61.300 0.038 0.000 1.398 53 I CB 1.235 39.236 38.000 0.000 0.000 1.404 53 I HN 0.191 nan 8.210 nan 0.000 0.587 54 V N 3.169 123.128 119.914 0.076 0.000 3.141 54 V HA 0.880 5.000 4.120 -0.000 0.000 0.312 54 V C -0.384 175.764 176.094 0.090 0.000 1.157 54 V CA -0.567 61.778 62.300 0.075 0.000 1.041 54 V CB 2.122 33.997 31.823 0.088 0.000 1.071 54 V HN 0.940 nan 8.190 nan 0.000 0.441 55 A N 2.029 124.900 122.820 0.084 0.000 2.539 55 A HA 0.946 5.266 4.320 -0.000 0.000 0.296 55 A C -1.822 175.840 177.584 0.130 0.000 1.073 55 A CA -0.433 51.681 52.037 0.128 0.000 0.700 55 A CB 1.659 20.707 19.000 0.081 0.000 1.296 55 A HN 0.591 nan 8.150 nan 0.000 0.405 56 I N 1.275 121.960 120.570 0.192 0.000 2.468 56 I HA 0.407 4.577 4.170 -0.000 0.000 0.285 56 I C -0.145 175.999 176.117 0.046 0.000 1.039 56 I CA 0.050 61.388 61.300 0.063 0.000 1.074 56 I CB 1.878 39.849 38.000 -0.048 0.000 1.228 56 I HN 0.648 nan 8.210 nan 0.000 0.436 57 K N 4.053 124.404 120.400 -0.083 0.000 2.259 57 K HA 0.733 5.053 4.320 -0.000 0.000 0.249 57 K C -0.004 176.469 176.600 -0.210 0.000 0.942 57 K CA -0.786 55.322 56.287 -0.298 0.000 0.816 57 K CB 1.789 33.930 32.500 -0.598 0.000 1.155 57 K HN 0.711 nan 8.250 nan 0.000 0.428 58 G N 2.172 110.853 108.800 -0.199 0.000 2.372 58 G HA2 0.141 4.101 3.960 -0.000 0.000 0.286 58 G HA3 0.141 4.101 3.960 -0.000 0.000 0.286 58 G C 0.898 175.704 174.900 -0.156 0.000 1.153 58 G CA -0.508 44.516 45.100 -0.126 0.000 0.985 58 G HN 0.454 nan 8.290 nan 0.000 0.429 59 V N 2.331 122.165 119.914 -0.133 0.000 2.469 59 V HA -0.154 3.966 4.120 -0.000 0.000 0.251 59 V C 2.665 178.671 176.094 -0.145 0.000 1.064 59 V CA 2.387 64.612 62.300 -0.123 0.000 1.066 59 V CB -0.089 31.681 31.823 -0.089 0.000 0.667 59 V HN 0.880 nan 8.190 nan 0.000 0.461 60 E N 0.196 120.271 120.200 -0.209 0.000 2.290 60 E HA -0.049 4.301 4.350 -0.000 0.000 0.197 60 E C 2.083 178.491 176.600 -0.320 0.000 0.948 60 E CA 1.341 57.557 56.400 -0.307 0.000 0.895 60 E CB -0.474 28.927 29.700 -0.498 0.000 0.865 60 E HN 0.640 nan 8.360 nan 0.000 0.486 61 S N 0.194 115.732 115.700 -0.270 0.000 2.446 61 S HA 0.187 4.657 4.470 -0.000 0.000 0.225 61 S C 1.444 176.138 174.600 0.157 0.000 1.016 61 S CA 1.480 59.629 58.200 -0.086 0.000 0.943 61 S CB -0.214 62.946 63.200 -0.067 0.000 0.786 61 S HN 0.558 nan 8.310 nan 0.000 0.508 62 E N -1.114 119.095 120.200 0.015 0.000 3.927 62 E HA -0.200 4.150 4.350 -0.000 0.000 0.330 62 E C -0.082 176.412 176.600 -0.177 0.000 0.751 62 E CA 1.096 57.445 56.400 -0.085 0.000 1.254 62 E CB -2.927 26.745 29.700 -0.047 0.000 1.643 62 E HN 0.750 nan 8.360 nan 0.000 0.430 63 Y N -0.615 119.561 120.300 -0.207 0.000 2.301 63 Y HA 0.640 5.190 4.550 -0.000 0.000 0.325 63 Y C 1.047 176.787 175.900 -0.266 0.000 1.203 63 Y CA -0.648 57.375 58.100 -0.127 0.000 1.255 63 Y CB 0.714 39.160 38.460 -0.023 0.000 1.232 63 Y HN 0.349 nan 8.280 nan 0.000 0.501 64 Y N 0.392 120.716 120.300 0.040 0.000 2.453 64 Y HA 0.366 4.916 4.550 0.000 0.000 0.344 64 Y C 0.318 176.272 175.900 0.090 0.000 1.323 64 Y CA -0.804 57.315 58.100 0.032 0.000 1.526 64 Y CB 0.509 38.947 38.460 -0.036 0.000 1.603 64 Y HN 0.344 nan 8.280 nan 0.000 0.563 65 L N 1.761 123.170 121.223 0.310 0.000 2.935 65 L HA 0.461 4.801 4.340 -0.000 0.000 0.243 65 L C -0.162 176.956 176.870 0.413 0.000 1.313 65 L CA -0.549 54.486 54.840 0.324 0.000 0.969 65 L CB -0.586 41.656 42.059 0.305 0.000 1.320 65 L HN 0.723 nan 8.230 nan 0.000 0.511 66 A N 0.973 123.939 122.820 0.243 0.000 2.547 66 A HA 0.061 4.381 4.320 -0.000 0.000 0.233 66 A C 0.737 178.518 177.584 0.330 0.000 1.067 66 A CA 0.542 52.696 52.037 0.195 0.000 0.763 66 A CB 0.371 19.381 19.000 0.016 0.000 1.007 66 A HN 0.589 nan 8.150 nan 0.000 0.506 67 M N 1.482 121.248 119.600 0.276 0.000 2.511 67 M HA 0.137 4.617 4.480 -0.000 0.000 0.387 67 M C 0.293 176.598 176.300 0.008 0.000 1.112 67 M CA 0.047 55.497 55.300 0.251 0.000 0.921 67 M CB -1.041 31.831 32.600 0.454 0.000 1.501 67 M HN 0.917 nan 8.290 nan 0.000 0.538 73 L N 2.256 123.562 121.223 0.138 0.000 3.052 73 L HA -0.301 4.039 4.340 -0.000 0.000 0.652 73 L C -0.275 176.720 176.870 0.208 0.000 1.019 73 L CA 0.395 55.334 54.840 0.166 0.000 1.317 73 L CB -0.880 41.242 42.059 0.104 0.000 1.728 73 L HN 0.856 nan 8.230 nan 0.000 0.839 74 Y N 1.311 121.678 120.300 0.112 0.000 3.114 74 Y HA 0.786 5.336 4.550 0.000 0.000 0.325 74 Y C 0.900 176.893 175.900 0.156 0.000 1.397 74 Y CA -0.055 58.112 58.100 0.111 0.000 1.008 74 Y CB 1.581 40.099 38.460 0.096 0.000 1.338 74 Y HN 0.436 nan 8.280 nan 0.000 0.730 75 A N 0.178 123.158 122.820 0.266 0.000 1.696 75 A HA 0.380 4.700 4.320 -0.000 0.000 0.184 75 A C -0.152 177.410 177.584 -0.036 0.000 1.658 75 A CA 0.188 52.339 52.037 0.190 0.000 1.194 75 A CB 0.150 19.417 19.000 0.446 0.000 1.036 75 A HN 0.557 nan 8.150 nan 0.000 0.579 76 K N -2.815 117.402 120.400 -0.304 0.000 1.410 76 K HA -0.122 4.198 4.320 -0.000 0.000 0.826 76 K C 0.583 177.014 176.600 -0.282 0.000 2.096 76 K CA 1.563 57.640 56.287 -0.350 0.000 1.397 76 K CB -1.256 31.043 32.500 -0.336 0.000 2.634 76 K HN 1.083 nan 8.250 nan 0.000 0.232 77 K N -0.352 119.905 120.400 -0.240 0.000 2.868 77 K HA 0.291 4.611 4.320 -0.000 0.000 0.197 77 K C 0.739 177.249 176.600 -0.150 0.000 1.543 77 K CA 1.250 57.400 56.287 -0.228 0.000 1.212 77 K CB 0.103 32.461 32.500 -0.237 0.000 1.840 77 K HN 0.854 nan 8.250 nan 0.000 0.571 78 E N 1.234 121.333 120.200 -0.169 0.000 1.964 78 E HA 0.470 4.820 4.350 -0.000 0.000 0.264 78 E C 0.318 176.776 176.600 -0.237 0.000 1.120 78 E CA -0.307 55.988 56.400 -0.175 0.000 1.061 78 E CB -1.508 28.123 29.700 -0.114 0.000 1.190 78 E HN 0.989 nan 8.360 nan 0.000 0.459 79 C N 2.188 121.251 119.300 -0.395 0.000 2.679 79 C HA 0.642 5.102 4.460 -0.000 0.000 0.417 79 C C 0.497 175.310 174.990 -0.295 0.000 1.302 79 C CA -0.080 58.665 59.018 -0.456 0.000 1.973 79 C CB -0.723 26.441 27.740 -0.960 0.000 2.715 79 C HN 0.947 nan 8.230 nan 0.000 0.628 80 N N 0.355 118.931 118.700 -0.207 0.000 3.574 80 N HA 0.293 5.033 4.740 -0.000 0.000 0.340 80 N C 0.550 176.001 175.510 -0.098 0.000 1.650 80 N CA -0.473 52.498 53.050 -0.132 0.000 0.762 80 N CB 0.043 38.484 38.487 -0.077 0.000 2.206 80 N HN 0.538 nan 8.380 nan 0.000 0.621 81 E N -0.152 120.022 120.200 -0.043 0.000 2.147 81 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 81 E C 0.405 177.026 176.600 0.036 0.000 1.005 81 E CA 1.536 57.924 56.400 -0.021 0.000 0.810 81 E CB -0.507 29.197 29.700 0.008 0.000 0.736 81 E HN 0.547 nan 8.360 nan 0.000 0.460 82 D N -0.206 120.264 120.400 0.117 0.000 2.218 82 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 82 D C 1.696 177.949 176.300 -0.078 0.000 0.976 82 D CA 0.587 54.696 54.000 0.182 0.000 0.853 82 D CB -0.537 40.354 40.800 0.152 0.000 0.939 82 D HN 0.223 nan 8.370 nan 0.000 0.481 83 C N 1.406 120.607 119.300 -0.165 0.000 2.485 83 C HA 0.029 4.489 4.460 -0.000 0.000 0.283 83 C C 0.755 175.418 174.990 -0.545 0.000 1.478 83 C CA -0.691 58.157 59.018 -0.284 0.000 1.741 83 C CB -1.701 25.931 27.740 -0.179 0.000 1.675 83 C HN 0.183 nan 8.230 nan 0.000 0.573 84 N N 0.790 119.133 118.700 -0.594 0.000 2.473 84 N HA 0.521 5.261 4.740 -0.000 0.000 0.291 84 N C -1.110 173.940 175.510 -0.766 0.000 1.083 84 N CA 0.066 52.811 53.050 -0.508 0.000 0.951 84 N CB 0.978 39.322 38.487 -0.239 0.000 1.164 84 N HN 0.104 nan 8.380 nan 0.000 0.480 85 F N 0.110 120.089 119.950 0.049 0.000 2.585 85 F HA 0.242 4.769 4.527 -0.000 0.000 0.319 85 F C 0.530 176.367 175.800 0.062 0.000 1.165 85 F CA -0.970 57.068 58.000 0.064 0.000 0.949 85 F CB 1.491 40.524 39.000 0.055 0.000 1.218 85 F HN 0.228 nan 8.300 nan 0.000 0.453 86 K N 3.496 124.041 120.400 0.242 0.000 2.237 86 K HA 0.075 4.395 4.320 -0.000 0.000 0.283 86 K C 0.265 176.958 176.600 0.155 0.000 1.080 86 K CA 0.004 56.379 56.287 0.146 0.000 0.965 86 K CB 0.287 32.843 32.500 0.094 0.000 1.098 86 K HN 0.807 nan 8.250 nan 0.000 0.434 87 E N 3.140 123.465 120.200 0.207 0.000 2.413 87 E HA 0.212 4.562 4.350 -0.000 0.000 0.263 87 E C -1.274 175.363 176.600 0.061 0.000 1.015 87 E CA -0.249 56.312 56.400 0.269 0.000 0.916 87 E CB 0.608 30.502 29.700 0.322 0.000 0.947 87 E HN 0.420 nan 8.360 nan 0.000 0.440 88 L N 4.517 125.691 121.223 -0.081 0.000 2.445 88 L HA 0.625 4.965 4.340 -0.000 0.000 0.262 88 L C -0.631 176.162 176.870 -0.128 0.000 0.974 88 L CA -0.805 53.983 54.840 -0.087 0.000 0.822 88 L CB 1.521 43.521 42.059 -0.098 0.000 1.339 88 L HN 0.675 nan 8.230 nan 0.000 0.409 89 I N 3.776 124.308 120.570 -0.064 0.000 2.377 89 I HA 0.528 4.698 4.170 -0.000 0.000 0.293 89 I C -0.200 175.890 176.117 -0.044 0.000 0.987 89 I CA -0.659 60.607 61.300 -0.056 0.000 1.185 89 I CB 1.591 39.577 38.000 -0.022 0.000 1.341 89 I HN 0.558 nan 8.210 nan 0.000 0.455 90 L N 4.653 125.847 121.223 -0.047 0.000 2.543 90 L HA 0.238 4.578 4.340 -0.000 0.000 0.231 90 L C 0.667 177.540 176.870 0.005 0.000 1.194 90 L CA -0.374 54.452 54.840 -0.024 0.000 0.823 90 L CB 0.434 42.464 42.059 -0.048 0.000 1.374 90 L HN 0.525 nan 8.230 nan 0.000 0.507 91 E N 2.246 122.462 120.200 0.028 0.000 1.855 91 E HA -0.100 4.250 4.350 -0.000 0.000 0.259 91 E C 0.197 176.845 176.600 0.079 0.000 1.229 91 E CA 0.112 56.538 56.400 0.044 0.000 1.042 91 E CB -0.928 28.802 29.700 0.049 0.000 1.079 91 E HN 0.504 nan 8.360 nan 0.000 0.434 92 N N 1.017 119.730 118.700 0.021 0.000 2.741 92 N HA -0.238 4.502 4.740 -0.000 0.000 0.250 92 N C -0.551 174.852 175.510 -0.178 0.000 1.115 92 N CA 1.191 54.215 53.050 -0.043 0.000 0.724 92 N CB -1.066 37.415 38.487 -0.010 0.000 1.090 92 N HN 0.625 nan 8.380 nan 0.000 0.558 93 H N -2.057 116.901 119.070 -0.188 0.000 5.330 93 H HA 0.390 4.946 4.556 0.000 0.000 0.097 93 H C -0.477 174.639 175.328 -0.352 0.000 1.317 93 H CA 0.234 56.047 56.048 -0.392 0.000 0.243 93 H CB 0.140 29.521 29.762 -0.636 0.000 1.686 93 H HN 0.042 nan 8.280 nan 0.000 0.125 94 Y N 1.148 121.505 120.300 0.096 0.000 2.301 94 Y HA 0.297 4.847 4.550 -0.000 0.000 0.325 94 Y C -0.228 175.599 175.900 -0.123 0.000 1.203 94 Y CA -1.001 57.090 58.100 -0.016 0.000 1.255 94 Y CB 0.356 38.770 38.460 -0.077 0.000 1.232 94 Y HN 0.256 nan 8.280 nan 0.000 0.501 95 N N 1.226 119.949 118.700 0.038 0.000 2.426 95 N HA 0.202 4.942 4.740 -0.000 0.000 0.257 95 N C -0.428 174.629 175.510 -0.754 0.000 1.002 95 N CA -0.661 52.248 53.050 -0.235 0.000 0.942 95 N CB 1.052 39.515 38.487 -0.040 0.000 1.112 95 N HN 0.683 nan 8.380 nan 0.000 0.499 96 T N -0.576 113.546 114.554 -0.721 0.000 2.907 96 T HA 0.517 4.867 4.350 -0.000 0.000 0.284 96 T C -0.687 173.362 174.700 -1.086 0.000 1.004 96 T CA -0.534 61.105 62.100 -0.769 0.000 1.063 96 T CB 0.340 68.981 68.868 -0.378 0.000 0.992 96 T HN 0.350 nan 8.240 nan 0.000 0.483 97 Y N 1.156 121.298 120.300 -0.264 0.000 2.555 97 Y HA 0.605 5.155 4.550 0.000 0.000 0.326 97 Y C 0.562 176.190 175.900 -0.454 0.000 0.984 97 Y CA -1.312 56.608 58.100 -0.299 0.000 1.298 97 Y CB 0.558 38.864 38.460 -0.257 0.000 1.094 97 Y HN 1.031 nan 8.280 nan 0.000 0.500 98 A N 1.744 124.302 122.820 -0.436 0.000 2.371 98 A HA 0.409 4.729 4.320 -0.000 0.000 0.257 98 A C 0.641 178.358 177.584 0.222 0.000 1.089 98 A CA -0.372 51.472 52.037 -0.322 0.000 0.794 98 A CB 0.501 19.392 19.000 -0.182 0.000 1.029 98 A HN 0.655 nan 8.150 nan 0.000 0.488 99 S N 0.926 116.877 115.700 0.419 0.000 2.566 99 S HA 0.279 4.749 4.470 -0.000 0.000 0.280 99 S C 0.940 175.762 174.600 0.371 0.000 1.343 99 S CA -0.018 58.544 58.200 0.603 0.000 1.036 99 S CB 0.206 63.761 63.200 0.592 0.000 0.866 99 S HN 1.747 nan 8.310 nan 0.000 0.526 100 A N 3.793 126.754 122.820 0.234 0.000 3.004 100 A HA 0.304 4.624 4.320 -0.000 0.000 0.254 100 A C 0.370 177.941 177.584 -0.021 0.000 1.857 100 A CA -0.037 52.035 52.037 0.057 0.000 1.460 100 A CB -1.340 17.618 19.000 -0.070 0.000 0.963 100 A HN 0.948 nan 8.150 nan 0.000 0.624 101 K N -1.359 119.090 120.400 0.080 0.000 6.236 101 K HA -0.175 4.145 4.320 -0.000 0.000 0.607 101 K C -1.219 175.350 176.600 -0.051 0.000 1.570 101 K CA 1.229 57.547 56.287 0.051 0.000 1.551 101 K CB -1.333 31.152 32.500 -0.025 0.000 1.812 101 K HN 0.743 nan 8.250 nan 0.000 0.338 102 W N 3.289 124.673 121.300 0.139 0.000 2.423 102 W HA 0.218 4.878 4.660 -0.000 0.000 0.286 102 W C -0.185 176.431 176.519 0.161 0.000 1.001 102 W CA 0.015 57.437 57.345 0.128 0.000 1.643 102 W CB 1.197 30.741 29.460 0.140 0.000 1.593 102 W HN 0.637 nan 8.180 nan 0.000 0.403 103 T N 1.117 115.858 114.554 0.312 0.000 2.851 103 T HA -0.256 4.094 4.350 -0.000 0.000 0.470 103 T C -0.699 174.072 174.700 0.118 0.000 0.782 103 T CA 1.261 63.460 62.100 0.164 0.000 2.467 103 T CB -1.597 67.373 68.868 0.171 0.000 1.668 103 T HN 0.701 nan 8.240 nan 0.000 0.572 104 H N -0.511 118.626 119.070 0.112 0.000 2.891 104 H HA 0.297 4.853 4.556 -0.000 0.000 0.239 104 H C -0.129 175.252 175.328 0.087 0.000 1.381 104 H CA -0.228 55.873 56.048 0.088 0.000 1.163 104 H CB 0.456 30.271 29.762 0.089 0.000 1.776 104 H HN 0.634 nan 8.280 nan 0.000 0.408 110 F N 1.055 121.061 119.950 0.093 0.000 2.746 110 F HA 0.877 5.404 4.527 0.000 0.000 0.378 110 F C 0.145 175.984 175.800 0.065 0.000 1.165 110 F CA -1.605 56.449 58.000 0.089 0.000 1.089 110 F CB 1.279 40.319 39.000 0.067 0.000 1.439 110 F HN 0.254 nan 8.300 nan 0.000 0.516 111 V N 0.936 121.008 119.914 0.264 0.000 2.407 111 V HA 0.837 4.957 4.120 -0.000 0.000 0.291 111 V C -0.735 175.575 176.094 0.360 0.000 1.018 111 V CA -0.723 61.701 62.300 0.207 0.000 0.842 111 V CB 0.833 32.674 31.823 0.031 0.000 0.996 111 V HN 0.860 nan 8.190 nan 0.000 0.426 112 A N 5.369 128.326 122.820 0.229 0.000 2.589 112 A HA 0.897 5.217 4.320 -0.000 0.000 0.296 112 A C -1.541 176.052 177.584 0.015 0.000 1.062 112 A CA -0.515 51.569 52.037 0.078 0.000 0.686 112 A CB 1.504 20.524 19.000 0.033 0.000 1.282 112 A HN 0.708 nan 8.150 nan 0.000 0.404 113 L N 2.212 123.381 121.223 -0.090 0.000 2.334 113 L HA 0.404 4.744 4.340 -0.000 0.000 0.276 113 L C 0.755 177.526 176.870 -0.164 0.000 1.014 113 L CA -0.875 53.893 54.840 -0.121 0.000 0.815 113 L CB 1.564 43.542 42.059 -0.134 0.000 1.268 113 L HN 0.786 nan 8.230 nan 0.000 0.428 114 N N 0.875 119.467 118.700 -0.180 0.000 2.231 114 N HA -0.067 4.673 4.740 -0.000 0.000 0.223 114 N C 0.473 175.915 175.510 -0.114 0.000 1.329 114 N CA 0.098 53.061 53.050 -0.145 0.000 0.889 114 N CB 0.619 39.017 38.487 -0.148 0.000 1.125 114 N HN 0.630 nan 8.380 nan 0.000 0.447 115 Q N 0.614 120.402 119.800 -0.020 0.000 2.230 115 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 115 Q C 1.713 177.879 176.000 0.277 0.000 0.963 115 Q CA 1.599 57.467 55.803 0.109 0.000 0.866 115 Q CB -0.029 28.746 28.738 0.062 0.000 0.931 115 Q HN 0.646 nan 8.270 nan 0.000 0.452 116 K N 0.541 121.005 120.400 0.105 0.000 2.404 116 K HA 0.378 4.698 4.320 -0.000 0.000 0.194 116 K C 0.690 177.117 176.600 -0.287 0.000 1.023 116 K CA 0.476 56.857 56.287 0.156 0.000 1.094 116 K CB -0.392 32.137 32.500 0.048 0.000 0.841 116 K HN 0.371 nan 8.250 nan 0.000 0.523 117 G N 0.414 108.827 108.800 -0.646 0.000 3.115 117 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.291 117 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.291 117 G C -0.520 173.980 174.900 -0.665 0.000 1.012 117 G CA 0.023 44.366 45.100 -1.262 0.000 0.929 117 G HN 0.627 nan 8.290 nan 0.000 0.413 118 L N 3.147 124.146 121.223 -0.373 0.000 2.866 118 L HA 0.405 4.745 4.340 -0.000 0.000 0.262 118 L C -2.395 174.404 176.870 -0.119 0.000 0.986 118 L CA -2.046 52.668 54.840 -0.209 0.000 0.925 118 L CB 2.818 44.779 42.059 -0.162 0.000 1.484 118 L HN 0.319 nan 8.230 nan 0.000 0.414 119 P HA 0.083 nan 4.420 nan 0.000 0.266 119 P C -0.479 176.808 177.300 -0.022 0.000 1.215 119 P CA 0.054 63.144 63.100 -0.017 0.000 0.763 119 P CB 0.644 32.348 31.700 0.007 0.000 0.806 120 V N 2.773 122.680 119.914 -0.012 0.000 2.904 120 V HA 0.477 4.597 4.120 -0.000 0.000 0.305 120 V C 1.163 177.257 176.094 0.001 0.000 1.067 120 V CA -0.498 61.791 62.300 -0.018 0.000 1.044 120 V CB 0.433 32.240 31.823 -0.026 0.000 1.050 120 V HN 0.555 nan 8.190 nan 0.000 0.475 121 K N 1.349 121.742 120.400 -0.012 0.000 2.276 121 K HA 0.507 4.827 4.320 -0.000 0.000 0.285 121 K C 1.379 177.974 176.600 -0.008 0.000 1.062 121 K CA 0.095 56.378 56.287 -0.007 0.000 0.918 121 K CB 0.327 32.816 32.500 -0.020 0.000 1.055 121 K HN 1.105 nan 8.250 nan 0.000 0.477 122 G N 1.661 110.476 108.800 0.025 0.000 2.517 122 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.222 122 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.222 122 G C 1.444 176.311 174.900 -0.054 0.000 1.109 122 G CA 0.900 46.019 45.100 0.031 0.000 0.746 122 G HN 0.734 nan 8.290 nan 0.000 0.576 123 K N 0.650 121.021 120.400 -0.047 0.000 2.097 123 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 123 K C 1.953 178.473 176.600 -0.134 0.000 1.049 123 K CA 1.162 57.401 56.287 -0.079 0.000 0.933 123 K CB -0.256 32.230 32.500 -0.022 0.000 0.717 123 K HN 0.214 nan 8.250 nan 0.000 0.442 124 K N 0.797 121.136 120.400 -0.101 0.000 2.374 124 K HA 0.032 4.352 4.320 -0.000 0.000 0.196 124 K C 0.154 176.672 176.600 -0.138 0.000 1.023 124 K CA 0.065 56.288 56.287 -0.107 0.000 1.103 124 K CB 0.298 32.755 32.500 -0.071 0.000 0.848 124 K HN 0.263 nan 8.250 nan 0.000 0.528 125 T N -0.692 113.765 114.554 -0.162 0.000 2.851 125 T HA 0.568 4.918 4.350 -0.000 0.000 0.298 125 T C -0.010 174.471 174.700 -0.366 0.000 0.977 125 T CA -0.737 61.235 62.100 -0.213 0.000 1.126 125 T CB 1.035 69.812 68.868 -0.151 0.000 0.916 125 T HN 0.108 nan 8.240 nan 0.000 0.529 126 K N 2.098 122.289 120.400 -0.349 0.000 2.443 126 K HA 0.653 4.973 4.320 -0.000 0.000 0.252 126 K C -0.280 176.100 176.600 -0.368 0.000 0.933 126 K CA -1.256 54.813 56.287 -0.363 0.000 0.792 126 K CB 1.561 33.938 32.500 -0.205 0.000 1.185 126 K HN 0.864 nan 8.250 nan 0.000 0.425 127 K N 0.940 121.092 120.400 -0.413 0.000 2.380 127 K HA 0.193 4.513 4.320 -0.000 0.000 0.267 127 K C 0.283 176.883 176.600 0.001 0.000 0.990 127 K CA 1.227 57.441 56.287 -0.121 0.000 0.946 127 K CB 0.747 33.270 32.500 0.038 0.000 0.937 127 K HN 0.908 nan 8.250 nan 0.000 0.491 128 E N 0.531 120.811 120.200 0.132 0.000 3.763 128 E HA -0.211 4.139 4.350 -0.000 0.000 0.319 128 E C -1.330 175.236 176.600 -0.057 0.000 0.804 128 E CA 1.223 57.693 56.400 0.117 0.000 1.196 128 E CB -1.670 28.073 29.700 0.072 0.000 1.607 128 E HN 0.725 nan 8.360 nan 0.000 0.431 129 Q N 0.465 120.200 119.800 -0.107 0.000 2.274 129 Q HA 0.293 4.633 4.340 -0.000 0.000 0.256 129 Q C 0.019 175.760 176.000 -0.431 0.000 0.927 129 Q CA -0.363 55.311 55.803 -0.215 0.000 0.939 129 Q CB 1.033 29.679 28.738 -0.154 0.000 1.201 129 Q HN 0.025 nan 8.270 nan 0.000 0.426 130 K N 2.382 122.413 120.400 -0.615 0.000 3.216 130 K HA 0.047 4.367 4.320 -0.000 0.000 0.277 130 K C 0.891 177.185 176.600 -0.510 0.000 1.246 130 K CA 0.374 56.102 56.287 -0.931 0.000 1.227 130 K CB -0.243 31.796 32.500 -0.768 0.000 1.487 130 K HN 0.792 nan 8.250 nan 0.000 0.341 131 T N -0.947 113.392 114.554 -0.359 0.000 2.969 131 T HA 0.201 4.551 4.350 -0.000 0.000 0.250 131 T C 1.401 175.912 174.700 -0.315 0.000 1.021 131 T CA 0.165 62.098 62.100 -0.279 0.000 1.003 131 T CB 0.382 69.141 68.868 -0.181 0.000 1.040 131 T HN 0.213 nan 8.240 nan 0.000 0.492 132 A N 0.421 123.126 122.820 -0.192 0.000 2.535 132 A HA 0.342 4.662 4.320 -0.000 0.000 0.273 132 A C 0.183 177.731 177.584 -0.060 0.000 1.267 132 A CA -0.330 51.651 52.037 -0.094 0.000 0.940 132 A CB -0.551 18.593 19.000 0.241 0.000 1.101 132 A HN 0.645 nan 8.150 nan 0.000 0.521 133 H N -0.230 118.560 119.070 -0.466 0.000 2.820 133 H HA 0.233 4.789 4.556 -0.000 0.000 0.248 133 H C -0.945 174.060 175.328 -0.539 0.000 1.714 133 H CA -0.310 55.398 56.048 -0.567 0.000 1.334 133 H CB -0.122 29.023 29.762 -1.028 0.000 1.693 133 H HN 0.424 nan 8.280 nan 0.000 0.548 134 F N 1.854 121.771 119.950 -0.055 0.000 2.418 134 F HA 0.159 4.686 4.527 -0.000 0.000 0.341 134 F C 0.329 176.260 175.800 0.218 0.000 1.120 134 F CA -0.434 57.608 58.000 0.070 0.000 1.232 134 F CB 1.040 40.173 39.000 0.222 0.000 1.175 134 F HN 0.297 nan 8.300 nan 0.000 0.569 135 L N 5.211 126.719 121.223 0.474 0.000 2.406 135 L HA 0.479 4.819 4.340 -0.000 0.000 0.270 135 L C -2.643 174.425 176.870 0.330 0.000 0.982 135 L CA -2.142 52.934 54.840 0.394 0.000 0.843 135 L CB 1.684 43.979 42.059 0.394 0.000 1.225 135 L HN 0.280 nan 8.230 nan 0.000 0.412 136 P HA 0.036 nan 4.420 nan 0.000 0.260 136 P C -0.629 176.772 177.300 0.169 0.000 1.207 136 P CA 0.143 63.358 63.100 0.191 0.000 0.780 136 P CB 0.333 32.125 31.700 0.153 0.000 0.789 137 M N 4.478 124.187 119.600 0.181 0.000 2.077 137 M HA 0.358 4.838 4.480 -0.000 0.000 0.348 137 M C 0.000 176.368 176.300 0.113 0.000 1.252 137 M CA -0.930 54.468 55.300 0.164 0.000 1.096 137 M CB 0.013 32.741 32.600 0.214 0.000 1.568 137 M HN 0.297 nan 8.290 nan 0.000 0.456 138 A N 6.571 129.442 122.820 0.084 0.000 2.513 138 A HA 0.116 4.436 4.320 -0.000 0.000 0.274 138 A C 0.829 178.446 177.584 0.054 0.000 1.115 138 A CA -0.247 51.824 52.037 0.058 0.000 0.792 138 A CB -0.689 18.337 19.000 0.044 0.000 1.053 138 A HN 0.909 nan 8.150 nan 0.000 0.515 139 I N 0.000 120.599 120.570 0.048 0.000 2.984 139 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 139 I CA 0.000 61.324 61.300 0.040 0.000 1.566 139 I CB 0.000 38.017 38.000 0.028 0.000 1.214 139 I HN 0.000 nan 8.210 nan 0.000 0.494