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 1woc_1_C DATA FIRST_RESID 2 DATA SEQUENCE TNRLVLSGTV CRAPLRKVSP SGIPHCQFVL EHRSVQEEAG FHRQAWCQXP DATA SEQUENCE VIVSGHENQA ITHSITVGSR ITVQGFISCH KAKNGLSKXV LHAEQIELID 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 3 N N 1.839 120.546 118.700 0.012 0.000 2.827 3 N HA 0.412 5.151 4.740 -0.000 0.000 0.240 3 N C -1.065 174.499 175.510 0.089 0.000 1.352 3 N CA -0.465 52.613 53.050 0.047 0.000 0.760 3 N CB 0.760 39.272 38.487 0.042 0.000 1.426 3 N HN 0.499 nan 8.380 nan 0.000 0.561 4 R N 3.158 123.698 120.500 0.066 0.000 2.515 4 R HA 0.467 4.807 4.340 -0.000 0.000 0.291 4 R C -2.093 174.229 176.300 0.037 0.000 1.046 4 R CA -0.665 55.476 56.100 0.067 0.000 0.914 4 R CB 1.170 31.500 30.300 0.049 0.000 1.191 4 R HN 0.325 nan 8.270 nan 0.000 0.435 5 L N 4.984 126.224 121.223 0.028 0.000 2.341 5 L HA 0.587 4.927 4.340 -0.000 0.000 0.278 5 L C -1.585 175.273 176.870 -0.020 0.000 1.005 5 L CA -0.572 54.263 54.840 -0.009 0.000 0.818 5 L CB 2.184 44.226 42.059 -0.027 0.000 1.259 5 L HN 0.415 nan 8.230 nan 0.000 0.418 6 V N 6.321 126.216 119.914 -0.032 0.000 2.378 6 V HA 0.567 4.687 4.120 -0.000 0.000 0.288 6 V C -0.814 175.241 176.094 -0.065 0.000 1.016 6 V CA -0.462 61.820 62.300 -0.030 0.000 0.840 6 V CB 1.410 33.224 31.823 -0.014 0.000 0.994 6 V HN 0.659 nan 8.190 nan 0.000 0.431 7 L N 5.627 126.811 121.223 -0.065 0.000 2.439 7 L HA 0.701 5.041 4.340 -0.000 0.000 0.270 7 L C 0.203 177.060 176.870 -0.020 0.000 0.972 7 L CA 0.132 54.907 54.840 -0.108 0.000 0.836 7 L CB 2.355 44.322 42.059 -0.152 0.000 1.255 7 L HN 0.725 nan 8.230 nan 0.000 0.404 8 S N 2.663 118.389 115.700 0.043 0.000 2.616 8 S HA 1.018 5.488 4.470 -0.000 0.000 0.277 8 S C 0.077 174.797 174.600 0.201 0.000 1.234 8 S CA 0.114 58.384 58.200 0.116 0.000 1.028 8 S CB 1.731 65.003 63.200 0.119 0.000 0.988 8 S HN 1.220 nan 8.310 nan 0.000 0.522 9 G N 0.166 109.036 108.800 0.116 0.000 2.341 9 G HA2 0.501 4.461 3.960 -0.000 0.000 0.299 9 G HA3 0.501 4.461 3.960 -0.000 0.000 0.299 9 G C -1.547 173.382 174.900 0.049 0.000 1.274 9 G CA -0.698 44.458 45.100 0.092 0.000 0.853 9 G HN 0.826 nan 8.290 nan 0.000 0.493 10 T N 0.504 115.082 114.554 0.040 0.000 2.841 10 T HA 0.507 4.857 4.350 -0.000 0.000 0.285 10 T C -0.045 174.677 174.700 0.036 0.000 0.991 10 T CA -0.318 61.796 62.100 0.023 0.000 0.966 10 T CB 1.767 70.645 68.868 0.017 0.000 0.962 10 T HN 0.625 nan 8.240 nan 0.000 0.438 11 V N 3.523 123.443 119.914 0.011 0.000 2.434 11 V HA 0.004 4.123 4.120 -0.000 0.000 0.281 11 V C 1.603 177.713 176.094 0.028 0.000 1.005 11 V CA -0.016 62.299 62.300 0.025 0.000 1.089 11 V CB -0.436 31.311 31.823 -0.128 0.000 0.978 11 V HN 1.241 nan 8.190 nan 0.000 0.474 12 C N 3.572 122.911 119.300 0.064 0.000 2.906 12 C HA 0.563 5.023 4.460 -0.000 0.000 0.274 12 C C 0.752 175.774 174.990 0.052 0.000 1.257 12 C CA -0.656 58.394 59.018 0.053 0.000 1.695 12 C CB -0.888 26.892 27.740 0.066 0.000 1.958 12 C HN 0.712 nan 8.230 nan 0.000 0.619 13 R N 1.281 121.822 120.500 0.068 0.000 2.514 13 R HA 0.648 4.988 4.340 -0.000 0.000 0.296 13 R C -0.186 176.151 176.300 0.061 0.000 1.012 13 R CA 0.171 56.309 56.100 0.063 0.000 0.897 13 R CB 1.264 31.607 30.300 0.072 0.000 1.184 13 R HN 0.386 nan 8.270 nan 0.000 0.440 14 A N 5.037 127.870 122.820 0.022 0.000 2.561 14 A HA 0.266 4.586 4.320 -0.000 0.000 0.234 14 A C -1.933 175.666 177.584 0.025 0.000 1.055 14 A CA -0.533 51.502 52.037 -0.004 0.000 0.756 14 A CB -0.418 18.575 19.000 -0.011 0.000 0.986 14 A HN 0.458 nan 8.150 nan 0.000 0.505 15 P HA 0.239 nan 4.420 nan 0.000 0.268 15 P C -0.754 176.564 177.300 0.030 0.000 1.204 15 P CA -0.085 63.045 63.100 0.049 0.000 0.768 15 P CB 0.429 32.110 31.700 -0.032 0.000 0.842 16 L N 4.618 125.867 121.223 0.043 0.000 2.287 16 L HA 0.412 4.751 4.340 -0.000 0.000 0.287 16 L C -0.268 176.577 176.870 -0.042 0.000 1.022 16 L CA -0.316 54.522 54.840 -0.004 0.000 0.814 16 L CB 0.673 42.729 42.059 -0.004 0.000 1.217 16 L HN 0.240 nan 8.230 nan 0.000 0.420 17 R N 4.919 125.378 120.500 -0.069 0.000 2.346 17 R HA 0.623 4.963 4.340 -0.000 0.000 0.311 17 R C -0.828 175.361 176.300 -0.185 0.000 0.983 17 R CA -0.701 55.328 56.100 -0.118 0.000 0.880 17 R CB 1.545 31.804 30.300 -0.068 0.000 1.100 17 R HN 0.584 nan 8.270 nan 0.000 0.453 18 K N 1.143 121.329 120.400 -0.357 0.000 2.444 18 K HA 0.564 4.884 4.320 -0.000 0.000 0.252 18 K C -1.212 175.204 176.600 -0.306 0.000 0.993 18 K CA -0.935 55.125 56.287 -0.378 0.000 0.847 18 K CB 2.715 34.866 32.500 -0.581 0.000 1.340 18 K HN 0.127 nan 8.250 nan 0.000 0.446 19 V N 1.865 121.701 119.914 -0.131 0.000 2.482 19 V HA 0.187 4.307 4.120 -0.000 0.000 0.295 19 V C -0.160 175.952 176.094 0.030 0.000 1.026 19 V CA -0.836 61.443 62.300 -0.036 0.000 0.856 19 V CB 1.420 33.234 31.823 -0.014 0.000 1.001 19 V HN 0.971 nan 8.190 nan 0.000 0.424 20 S N 5.135 120.890 115.700 0.091 0.000 2.589 20 S HA 0.288 4.758 4.470 -0.000 0.000 0.265 20 S C -1.585 173.049 174.600 0.057 0.000 1.342 20 S CA -0.724 57.535 58.200 0.097 0.000 1.005 20 S CB 0.760 64.020 63.200 0.100 0.000 0.909 20 S HN 0.538 nan 8.310 nan 0.000 0.555 21 P HA -0.068 nan 4.420 nan 0.000 0.218 21 P C 1.497 178.820 177.300 0.039 0.000 1.146 21 P CA 1.259 64.381 63.100 0.038 0.000 0.813 21 P CB -0.061 31.659 31.700 0.032 0.000 0.778 22 S N -1.745 113.980 115.700 0.042 0.000 2.522 22 S HA 0.141 4.611 4.470 -0.000 0.000 0.227 22 S C 1.520 176.155 174.600 0.059 0.000 0.986 22 S CA 1.006 59.233 58.200 0.045 0.000 0.929 22 S CB -0.996 62.229 63.200 0.041 0.000 0.769 22 S HN 0.287 nan 8.310 nan 0.000 0.529 23 G N 0.489 109.324 108.800 0.059 0.000 2.163 23 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.213 23 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.213 23 G C -0.100 174.828 174.900 0.045 0.000 0.991 23 G CA -0.007 45.141 45.100 0.079 0.000 0.653 23 G HN 0.438 nan 8.290 nan 0.000 0.518 24 I N 2.699 123.269 120.570 -0.001 0.000 2.325 24 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 24 I C -1.738 174.343 176.117 -0.060 0.000 1.019 24 I CA -2.835 58.399 61.300 -0.110 0.000 1.302 24 I CB 0.722 38.702 38.000 -0.034 0.000 1.401 24 I HN -0.013 nan 8.210 nan 0.000 0.485 25 P HA 0.344 nan 4.420 nan 0.000 0.284 25 P C -1.166 176.167 177.300 0.055 0.000 1.258 25 P CA 0.040 63.099 63.100 -0.069 0.000 0.824 25 P CB 1.452 33.082 31.700 -0.116 0.000 1.038 26 H N 0.108 119.148 119.070 -0.050 0.000 3.038 26 H HA 0.352 4.908 4.556 -0.000 0.000 0.362 26 H C -1.601 173.716 175.328 -0.018 0.000 1.167 26 H CA -0.772 55.254 56.048 -0.037 0.000 1.197 26 H CB 0.935 30.670 29.762 -0.045 0.000 1.840 26 H HN 0.481 nan 8.280 nan 0.000 0.540 27 C N 3.901 123.243 119.300 0.070 0.000 2.319 27 C HA 0.452 4.912 4.460 -0.000 0.000 0.323 27 C C -0.675 174.377 174.990 0.103 0.000 1.277 27 C CA -0.106 58.950 59.018 0.064 0.000 1.517 27 C CB 0.169 27.974 27.740 0.109 0.000 2.206 27 C HN 0.827 nan 8.230 nan 0.000 0.486 28 Q N 5.066 124.916 119.800 0.084 0.000 2.337 28 Q HA 0.810 5.150 4.340 -0.000 0.000 0.266 28 Q C -0.876 175.197 176.000 0.121 0.000 1.023 28 Q CA -0.353 55.450 55.803 0.001 0.000 0.829 28 Q CB 2.256 30.982 28.738 -0.019 0.000 1.306 28 Q HN 0.797 nan 8.270 nan 0.000 0.449 29 F N -2.167 117.739 119.950 -0.074 0.000 2.831 29 F HA 0.760 5.287 4.527 -0.000 0.000 0.318 29 F C -1.673 174.081 175.800 -0.076 0.000 1.174 29 F CA -1.310 56.650 58.000 -0.066 0.000 0.918 29 F CB 0.783 39.747 39.000 -0.060 0.000 1.364 29 F HN 0.182 nan 8.300 nan 0.000 0.475 30 V N 2.284 122.300 119.914 0.169 0.000 2.487 30 V HA 0.527 4.646 4.120 -0.000 0.000 0.298 30 V C -1.120 175.058 176.094 0.140 0.000 1.028 30 V CA -0.601 61.717 62.300 0.029 0.000 0.860 30 V CB 1.493 33.319 31.823 0.005 0.000 0.991 30 V HN 0.772 nan 8.190 nan 0.000 0.427 31 L N 4.420 125.671 121.223 0.046 0.000 2.265 31 L HA 0.553 4.893 4.340 -0.000 0.000 0.289 31 L C 0.023 176.887 176.870 -0.010 0.000 1.033 31 L CA 0.133 55.023 54.840 0.084 0.000 0.814 31 L CB 1.238 43.348 42.059 0.085 0.000 1.203 31 L HN 0.812 nan 8.230 nan 0.000 0.423 32 E N 3.602 123.807 120.200 0.009 0.000 2.115 32 E HA 0.220 4.570 4.350 -0.000 0.000 0.282 32 E C -1.318 175.275 176.600 -0.011 0.000 0.987 32 E CA -0.512 55.862 56.400 -0.044 0.000 0.797 32 E CB 0.513 30.233 29.700 0.034 0.000 1.086 32 E HN 0.746 nan 8.360 nan 0.000 0.397 33 H N 3.940 122.906 119.070 -0.174 0.000 2.472 33 H HA 0.541 5.096 4.556 -0.000 0.000 0.338 33 H C -1.051 174.257 175.328 -0.035 0.000 1.133 33 H CA -0.610 55.381 56.048 -0.096 0.000 1.216 33 H CB 0.877 30.570 29.762 -0.114 0.000 1.497 33 H HN 0.468 nan 8.280 nan 0.000 0.500 34 R N 2.954 123.017 120.500 -0.729 0.000 2.515 34 R HA 0.462 4.801 4.340 -0.000 0.000 0.278 34 R C -1.547 174.463 176.300 -0.483 0.000 1.107 34 R CA -0.609 55.289 56.100 -0.337 0.000 0.945 34 R CB 1.828 32.116 30.300 -0.021 0.000 1.219 34 R HN 0.913 nan 8.270 nan 0.000 0.434 35 S N -0.029 115.532 115.700 -0.232 0.000 2.636 35 S HA 0.550 5.019 4.470 -0.000 0.000 0.268 35 S C -1.211 173.398 174.600 0.014 0.000 1.159 35 S CA -0.856 57.292 58.200 -0.086 0.000 0.815 35 S CB 1.728 64.946 63.200 0.029 0.000 1.130 35 S HN 0.147 nan 8.310 nan 0.000 0.471 36 V N 1.469 121.377 119.914 -0.009 0.000 2.459 36 V HA 0.713 4.833 4.120 -0.000 0.000 0.295 36 V C -0.721 175.349 176.094 -0.040 0.000 1.029 36 V CA -0.307 61.972 62.300 -0.035 0.000 0.874 36 V CB 1.303 33.049 31.823 -0.128 0.000 0.985 36 V HN 0.878 nan 8.190 nan 0.000 0.438 37 Q N 2.322 122.131 119.800 0.015 0.000 2.356 37 Q HA 0.398 4.738 4.340 -0.000 0.000 0.270 37 Q C -0.517 175.548 176.000 0.109 0.000 1.058 37 Q CA -0.432 55.398 55.803 0.045 0.000 0.802 37 Q CB 1.996 30.781 28.738 0.078 0.000 1.303 37 Q HN 0.752 nan 8.270 nan 0.000 0.444 38 E N 2.607 122.891 120.200 0.140 0.000 2.338 38 E HA 0.143 4.493 4.350 -0.000 0.000 0.272 38 E C -1.131 175.569 176.600 0.165 0.000 1.029 38 E CA 0.189 56.738 56.400 0.248 0.000 0.872 38 E CB 0.886 30.719 29.700 0.223 0.000 1.015 38 E HN 0.680 nan 8.360 nan 0.000 0.417 39 E N 2.747 123.055 120.200 0.180 0.000 2.415 39 E HA 0.363 4.713 4.350 -0.000 0.000 0.302 39 E C -1.115 175.584 176.600 0.165 0.000 0.907 39 E CA 0.168 56.652 56.400 0.141 0.000 0.798 39 E CB 0.800 30.573 29.700 0.120 0.000 1.315 39 E HN 0.619 nan 8.360 nan 0.000 0.396 40 A N 3.079 125.977 122.820 0.130 0.000 2.832 40 A HA -0.169 4.150 4.320 -0.000 0.000 0.280 40 A C 1.164 178.887 177.584 0.233 0.000 1.464 40 A CA 1.734 53.857 52.037 0.143 0.000 0.804 40 A CB -2.363 16.704 19.000 0.113 0.000 1.020 40 A HN 1.885 nan 8.150 nan 0.000 0.563 41 G N -4.048 104.849 108.800 0.162 0.000 2.143 41 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.249 41 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.249 41 G C -0.079 174.780 174.900 -0.069 0.000 0.981 41 G CA 0.636 45.773 45.100 0.062 0.000 0.665 41 G HN 1.538 nan 8.290 nan 0.000 0.528 42 F N -0.277 119.667 119.950 -0.011 0.000 2.576 42 F HA 0.553 5.080 4.527 0.000 0.000 0.313 42 F C 0.468 176.318 175.800 0.083 0.000 1.078 42 F CA -1.032 56.960 58.000 -0.013 0.000 0.921 42 F CB 1.445 40.453 39.000 0.013 0.000 1.232 42 F HN 0.073 nan 8.300 nan 0.000 0.459 43 H N 3.247 122.416 119.070 0.166 0.000 2.652 43 H HA 0.435 4.991 4.556 -0.000 0.000 0.298 43 H C -0.393 175.017 175.328 0.137 0.000 1.076 43 H CA -0.864 55.252 56.048 0.113 0.000 1.360 43 H CB 0.694 30.492 29.762 0.060 0.000 1.421 43 H HN 0.179 nan 8.280 nan 0.000 0.464 44 R N 2.515 123.154 120.500 0.232 0.000 2.664 44 R HA 0.162 4.502 4.340 -0.000 0.000 0.286 44 R C -0.367 176.004 176.300 0.119 0.000 0.967 44 R CA -1.042 55.153 56.100 0.159 0.000 0.933 44 R CB 1.624 32.004 30.300 0.134 0.000 1.146 44 R HN 0.620 nan 8.270 nan 0.000 0.468 45 Q N 1.107 120.970 119.800 0.106 0.000 2.314 45 Q HA 0.492 4.831 4.340 -0.000 0.000 0.257 45 Q C -1.174 174.912 176.000 0.142 0.000 0.975 45 Q CA -0.151 55.712 55.803 0.101 0.000 0.933 45 Q CB 1.296 30.081 28.738 0.079 0.000 1.195 45 Q HN 0.700 nan 8.270 nan 0.000 0.426 46 A N 4.651 127.570 122.820 0.165 0.000 2.290 46 A HA 0.671 4.990 4.320 -0.000 0.000 0.310 46 A C -1.615 176.157 177.584 0.314 0.000 1.202 46 A CA -0.498 51.671 52.037 0.221 0.000 0.837 46 A CB 0.298 19.432 19.000 0.223 0.000 1.139 46 A HN 0.871 nan 8.150 nan 0.000 0.509 47 W N 2.324 123.689 121.300 0.109 0.000 3.372 47 W HA 0.530 5.190 4.660 -0.000 0.000 0.315 47 W C -1.128 175.446 176.519 0.092 0.000 1.223 47 W CA -0.335 57.065 57.345 0.091 0.000 1.202 47 W CB 1.658 31.137 29.460 0.033 0.000 1.367 47 W HN 1.350 nan 8.180 nan 0.000 0.531 48 C N 3.494 122.065 119.300 -1.215 0.000 3.289 48 C HA 0.657 5.117 4.460 -0.000 0.000 0.354 48 C C -1.073 173.277 174.990 -1.066 0.000 1.201 48 C CA -0.830 57.421 59.018 -1.278 0.000 1.199 48 C CB 1.280 28.732 27.740 -0.481 0.000 1.511 48 C HN 0.840 nan 8.230 nan 0.000 0.506 52 V N 3.038 122.592 119.914 -0.599 0.000 2.604 52 V HA 0.656 4.775 4.120 -0.000 0.000 0.305 52 V C -0.623 175.027 176.094 -0.739 0.000 1.043 52 V CA -0.540 61.305 62.300 -0.759 0.000 0.888 52 V CB 1.982 33.127 31.823 -1.130 0.000 0.995 52 V HN 0.412 nan 8.190 nan 0.000 0.429 53 I N 4.418 124.636 120.570 -0.586 0.000 2.498 53 I HA 0.509 4.679 4.170 -0.000 0.000 0.290 53 I C -0.483 175.472 176.117 -0.270 0.000 1.032 53 I CA -0.753 60.296 61.300 -0.418 0.000 1.073 53 I CB 1.950 39.646 38.000 -0.507 0.000 1.251 53 I HN 0.244 nan 8.210 nan 0.000 0.426 54 V N 5.015 124.875 119.914 -0.090 0.000 2.350 54 V HA 0.469 4.588 4.120 -0.000 0.000 0.285 54 V C 0.148 176.271 176.094 0.048 0.000 1.014 54 V CA -0.305 61.997 62.300 0.003 0.000 0.831 54 V CB 1.500 33.376 31.823 0.089 0.000 1.000 54 V HN 0.828 nan 8.190 nan 0.000 0.433 55 S N 2.815 118.545 115.700 0.049 0.000 2.532 55 S HA 0.941 5.411 4.470 -0.000 0.000 0.301 55 S C 0.264 174.897 174.600 0.054 0.000 1.083 55 S CA -0.118 58.123 58.200 0.068 0.000 1.025 55 S CB 1.812 65.051 63.200 0.065 0.000 1.056 55 S HN 1.649 nan 8.310 nan 0.000 0.494 56 G N 1.117 109.924 108.800 0.012 0.000 2.712 56 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 56 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 56 G C -0.158 174.728 174.900 -0.024 0.000 1.181 56 G CA -0.432 44.654 45.100 -0.022 0.000 0.762 56 G HN 0.854 nan 8.290 nan 0.000 0.641 57 H N 0.802 119.906 119.070 0.056 0.000 2.319 57 H HA -0.124 4.432 4.556 -0.000 0.000 0.297 57 H C 2.612 177.965 175.328 0.043 0.000 1.097 57 H CA 2.333 58.408 56.048 0.045 0.000 1.285 57 H CB 0.217 30.000 29.762 0.035 0.000 1.368 57 H HN 0.747 nan 8.280 nan 0.000 0.495 58 E N 0.777 121.080 120.200 0.173 0.000 2.338 58 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 58 E C 0.802 177.454 176.600 0.087 0.000 1.007 58 E CA 1.107 57.573 56.400 0.110 0.000 0.849 58 E CB -0.285 29.469 29.700 0.091 0.000 0.774 58 E HN 0.649 nan 8.360 nan 0.000 0.506 59 N N 0.067 118.817 118.700 0.084 0.000 2.299 59 N HA -0.004 4.735 4.740 -0.000 0.000 0.187 59 N C 1.429 176.986 175.510 0.078 0.000 1.099 59 N CA -0.137 52.959 53.050 0.077 0.000 0.867 59 N CB 0.305 38.836 38.487 0.073 0.000 0.974 59 N HN 0.036 nan 8.380 nan 0.000 0.477 60 Q N 0.749 120.595 119.800 0.077 0.000 2.230 60 Q HA 0.045 4.385 4.340 -0.000 0.000 0.202 60 Q C 2.038 178.091 176.000 0.089 0.000 0.963 60 Q CA 0.614 56.462 55.803 0.075 0.000 0.866 60 Q CB -0.284 28.493 28.738 0.064 0.000 0.931 60 Q HN 0.366 nan 8.270 nan 0.000 0.452 61 A N 1.807 124.679 122.820 0.086 0.000 1.902 61 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 61 A C 1.990 179.680 177.584 0.177 0.000 1.181 61 A CA 1.369 53.461 52.037 0.093 0.000 0.623 61 A CB -0.865 18.161 19.000 0.043 0.000 0.818 61 A HN 0.519 nan 8.150 nan 0.000 0.443 62 I N -1.800 118.851 120.570 0.136 0.000 3.456 62 I HA -0.011 4.159 4.170 -0.000 0.000 0.291 62 I C 1.408 177.579 176.117 0.091 0.000 1.307 62 I CA 1.554 62.937 61.300 0.138 0.000 1.333 62 I CB -0.594 37.459 38.000 0.089 0.000 1.032 62 I HN 0.310 nan 8.210 nan 0.000 0.506 63 T N -2.921 111.686 114.554 0.089 0.000 3.040 63 T HA 0.061 4.411 4.350 -0.000 0.000 0.266 63 T C 1.864 176.514 174.700 -0.084 0.000 1.005 63 T CA 0.236 62.324 62.100 -0.020 0.000 0.906 63 T CB -0.598 68.287 68.868 0.030 0.000 1.082 63 T HN 0.598 nan 8.240 nan 0.000 0.531 64 H N 2.378 121.429 119.070 -0.032 0.000 2.426 64 H HA -0.067 4.489 4.556 -0.000 0.000 0.298 64 H C 1.900 177.197 175.328 -0.051 0.000 1.107 64 H CA 1.846 57.874 56.048 -0.034 0.000 1.298 64 H CB -0.664 29.087 29.762 -0.019 0.000 1.377 64 H HN 0.599 nan 8.280 nan 0.000 0.519 65 S N 1.696 116.815 115.700 -0.969 0.000 2.535 65 S HA 0.118 4.588 4.470 -0.000 0.000 0.214 65 S C 1.249 175.638 174.600 -0.351 0.000 0.980 65 S CA -0.244 57.591 58.200 -0.608 0.000 0.907 65 S CB -0.429 62.371 63.200 -0.667 0.000 0.790 65 S HN 0.456 nan 8.310 nan 0.000 0.510 66 I N 2.933 123.292 120.570 -0.351 0.000 2.533 66 I HA 0.460 4.630 4.170 -0.000 0.000 0.284 66 I C -0.850 175.087 176.117 -0.300 0.000 1.109 66 I CA 0.537 61.622 61.300 -0.358 0.000 1.412 66 I CB -0.237 37.432 38.000 -0.552 0.000 1.396 66 I HN 0.094 nan 8.210 nan 0.000 0.543 67 T N 4.790 119.199 114.554 -0.242 0.000 2.812 67 T HA 0.416 4.766 4.350 -0.000 0.000 0.294 67 T C -0.199 174.416 174.700 -0.142 0.000 1.159 67 T CA -0.681 61.318 62.100 -0.168 0.000 1.008 67 T CB 1.602 70.401 68.868 -0.115 0.000 1.289 67 T HN 0.447 nan 8.240 nan 0.000 0.514 68 V N 1.828 121.688 119.914 -0.090 0.000 2.557 68 V HA 0.355 4.475 4.120 -0.000 0.000 0.301 68 V C 1.615 177.677 176.094 -0.054 0.000 1.026 68 V CA 1.946 64.212 62.300 -0.056 0.000 1.137 68 V CB -0.039 31.767 31.823 -0.028 0.000 0.917 68 V HN 1.377 nan 8.190 nan 0.000 0.484 69 G N 3.834 112.607 108.800 -0.045 0.000 2.232 69 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 69 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 69 G C 0.398 175.267 174.900 -0.052 0.000 0.996 69 G CA 0.058 45.135 45.100 -0.038 0.000 0.626 69 G HN 0.744 nan 8.290 nan 0.000 0.509 70 S N 1.529 117.179 115.700 -0.085 0.000 2.533 70 S HA 0.450 4.920 4.470 -0.000 0.000 0.282 70 S C 0.609 175.168 174.600 -0.069 0.000 1.304 70 S CA -0.006 58.135 58.200 -0.099 0.000 1.063 70 S CB 0.612 63.712 63.200 -0.167 0.000 0.881 70 S HN 0.484 nan 8.310 nan 0.000 0.493 71 R N 3.135 123.606 120.500 -0.048 0.000 2.229 71 R HA 0.514 4.853 4.340 -0.000 0.000 0.332 71 R C -0.015 176.274 176.300 -0.019 0.000 0.989 71 R CA -0.482 55.605 56.100 -0.022 0.000 0.842 71 R CB 0.515 30.807 30.300 -0.012 0.000 1.119 71 R HN 0.532 nan 8.270 nan 0.000 0.456 72 I N -1.546 119.023 120.570 -0.001 0.000 3.279 72 I HA 0.563 4.733 4.170 -0.000 0.000 0.315 72 I C -0.987 175.152 176.117 0.036 0.000 1.187 72 I CA -0.866 60.439 61.300 0.008 0.000 0.953 72 I CB 2.269 40.266 38.000 -0.006 0.000 1.279 72 I HN 0.278 nan 8.210 nan 0.000 0.465 73 T N 2.800 117.375 114.554 0.035 0.000 2.809 73 T HA 0.623 4.973 4.350 -0.000 0.000 0.284 73 T C -0.365 174.357 174.700 0.037 0.000 0.992 73 T CA -0.371 61.751 62.100 0.037 0.000 0.957 73 T CB 1.640 70.525 68.868 0.029 0.000 0.942 73 T HN 0.470 nan 8.240 nan 0.000 0.439 74 V N 3.798 123.732 119.914 0.033 0.000 2.472 74 V HA 0.526 4.646 4.120 -0.000 0.000 0.290 74 V C 0.013 176.107 176.094 0.000 0.000 1.037 74 V CA -0.755 61.560 62.300 0.026 0.000 0.908 74 V CB 1.648 33.484 31.823 0.022 0.000 0.985 74 V HN 0.829 nan 8.190 nan 0.000 0.454 75 Q N 2.300 122.104 119.800 0.007 0.000 2.340 75 Q HA 0.720 5.059 4.340 -0.000 0.000 0.268 75 Q C -0.272 175.733 176.000 0.008 0.000 1.031 75 Q CA -0.116 55.692 55.803 0.008 0.000 0.804 75 Q CB 2.156 30.907 28.738 0.022 0.000 1.286 75 Q HN 1.015 nan 8.270 nan 0.000 0.448 76 G N 1.971 110.776 108.800 0.009 0.000 2.428 76 G HA2 0.383 4.343 3.960 -0.000 0.000 0.305 76 G HA3 0.383 4.343 3.960 -0.000 0.000 0.305 76 G C -1.831 173.111 174.900 0.069 0.000 1.260 76 G CA -0.587 44.520 45.100 0.011 0.000 0.853 76 G HN 0.609 nan 8.290 nan 0.000 0.480 77 F N -0.040 119.938 119.950 0.048 0.000 2.523 77 F HA 0.860 5.387 4.527 -0.000 0.000 0.329 77 F C 0.126 175.972 175.800 0.076 0.000 1.061 77 F CA -1.719 56.300 58.000 0.031 0.000 0.967 77 F CB 1.276 40.273 39.000 -0.006 0.000 1.218 77 F HN 0.607 nan 8.300 nan 0.000 0.480 78 I N 0.388 121.102 120.570 0.240 0.000 2.577 78 I HA 0.832 5.001 4.170 -0.000 0.000 0.305 78 I C -0.475 175.796 176.117 0.257 0.000 0.986 78 I CA -0.600 60.802 61.300 0.170 0.000 1.189 78 I CB 1.779 39.830 38.000 0.085 0.000 1.355 78 I HN 0.711 nan 8.210 nan 0.000 0.476 79 S N 3.218 119.063 115.700 0.240 0.000 2.565 79 S HA 0.443 4.913 4.470 -0.000 0.000 0.269 79 S C -1.436 173.242 174.600 0.130 0.000 1.153 79 S CA -0.552 57.736 58.200 0.147 0.000 0.835 79 S CB 1.739 64.989 63.200 0.084 0.000 1.122 79 S HN 0.944 nan 8.310 nan 0.000 0.462 80 C N 3.490 122.780 119.300 -0.017 0.000 2.319 80 C HA 0.860 5.320 4.460 -0.000 0.000 0.335 80 C C -0.778 174.151 174.990 -0.101 0.000 1.274 80 C CA -0.066 58.971 59.018 0.033 0.000 1.806 80 C CB -1.201 26.547 27.740 0.012 0.000 2.329 80 C HN 0.971 nan 8.230 nan 0.000 0.524 81 H N 2.045 121.130 119.070 0.026 0.000 2.731 81 H HA 0.478 5.034 4.556 -0.000 0.000 0.368 81 H C -0.662 174.669 175.328 0.006 0.000 1.168 81 H CA -0.618 55.441 56.048 0.019 0.000 1.181 81 H CB 1.012 30.784 29.762 0.016 0.000 1.743 81 H HN 0.637 nan 8.280 nan 0.000 0.547 82 K N 1.611 122.087 120.400 0.126 0.000 2.262 82 K HA 0.635 4.954 4.320 -0.000 0.000 0.282 82 K C -0.487 176.149 176.600 0.060 0.000 1.066 82 K CA -0.602 55.727 56.287 0.069 0.000 0.901 82 K CB 0.512 33.037 32.500 0.041 0.000 1.089 82 K HN 0.748 nan 8.250 nan 0.000 0.476 83 A N 3.618 126.462 122.820 0.041 0.000 2.313 83 A HA 0.139 4.459 4.320 -0.000 0.000 0.261 83 A C 0.854 178.449 177.584 0.019 0.000 1.090 83 A CA -0.397 51.654 52.037 0.022 0.000 0.807 83 A CB 0.403 19.410 19.000 0.012 0.000 1.055 83 A HN 0.971 nan 8.150 nan 0.000 0.492 84 K N 0.854 121.262 120.400 0.013 0.000 2.360 84 K HA -0.174 4.146 4.320 -0.000 0.000 0.201 84 K C 0.859 177.467 176.600 0.012 0.000 1.046 84 K CA 1.600 57.895 56.287 0.013 0.000 0.945 84 K CB -0.269 32.238 32.500 0.011 0.000 0.750 84 K HN 0.724 nan 8.250 nan 0.000 0.464 85 N N 0.789 119.496 118.700 0.012 0.000 2.494 85 N HA -0.063 4.677 4.740 -0.000 0.000 0.182 85 N C 1.304 176.822 175.510 0.013 0.000 1.076 85 N CA 1.389 54.447 53.050 0.012 0.000 0.908 85 N CB 0.433 38.927 38.487 0.012 0.000 0.967 85 N HN 0.477 nan 8.380 nan 0.000 0.449 86 G N -0.304 108.504 108.800 0.015 0.000 2.339 86 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.209 86 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.209 86 G C -0.292 174.618 174.900 0.017 0.000 1.015 86 G CA 0.020 45.129 45.100 0.015 0.000 0.635 86 G HN 0.199 nan 8.290 nan 0.000 0.499 87 L N 2.377 123.610 121.223 0.018 0.000 2.417 87 L HA 0.573 4.913 4.340 -0.000 0.000 0.268 87 L C 1.195 178.081 176.870 0.025 0.000 1.158 87 L CA 0.387 55.239 54.840 0.020 0.000 0.819 87 L CB 0.986 43.057 42.059 0.019 0.000 1.112 87 L HN 0.658 nan 8.230 nan 0.000 0.458 88 S N 2.405 118.121 115.700 0.028 0.000 2.430 88 S HA 0.483 4.953 4.470 -0.000 0.000 0.289 88 S C -0.140 174.485 174.600 0.042 0.000 1.143 88 S CA -0.848 57.375 58.200 0.040 0.000 1.067 88 S CB 1.364 64.583 63.200 0.032 0.000 0.964 88 S HN 0.528 nan 8.310 nan 0.000 0.485 92 L N 3.669 124.746 121.223 -0.244 0.000 2.280 92 L HA 0.685 5.025 4.340 -0.000 0.000 0.287 92 L C -0.447 176.174 176.870 -0.416 0.000 1.023 92 L CA 0.150 54.846 54.840 -0.241 0.000 0.819 92 L CB 0.790 42.721 42.059 -0.214 0.000 1.212 92 L HN 0.701 nan 8.230 nan 0.000 0.420 93 H N 4.605 123.332 119.070 -0.572 0.000 2.846 93 H HA 0.587 5.142 4.556 -0.000 0.000 0.278 93 H C 0.300 175.329 175.328 -0.498 0.000 1.117 93 H CA 0.280 55.929 56.048 -0.665 0.000 1.406 93 H CB 0.702 29.691 29.762 -1.289 0.000 1.445 93 H HN 0.838 nan 8.280 nan 0.000 0.469 94 A N 2.888 125.576 122.820 -0.219 0.000 2.425 94 A HA 0.105 4.425 4.320 -0.000 0.000 0.249 94 A C 1.185 178.759 177.584 -0.017 0.000 1.084 94 A CA -0.224 51.754 52.037 -0.098 0.000 0.781 94 A CB 0.380 19.349 19.000 -0.052 0.000 1.019 94 A HN 0.949 nan 8.150 nan 0.000 0.490 95 E N 0.312 120.526 120.200 0.022 0.000 2.367 95 E HA 0.098 4.447 4.350 -0.000 0.000 0.204 95 E C -0.341 176.293 176.600 0.056 0.000 0.840 95 E CA 0.365 56.803 56.400 0.064 0.000 1.051 95 E CB 0.348 30.105 29.700 0.095 0.000 1.051 95 E HN 0.808 nan 8.360 nan 0.000 0.509 96 Q N 0.131 119.958 119.800 0.046 0.000 2.397 96 Q HA 0.562 4.902 4.340 -0.000 0.000 0.275 96 Q C -1.180 174.847 176.000 0.045 0.000 1.090 96 Q CA -0.270 55.560 55.803 0.045 0.000 0.809 96 Q CB 2.984 31.747 28.738 0.040 0.000 1.362 96 Q HN 0.088 nan 8.270 nan 0.000 0.431 97 I N 0.921 121.520 120.570 0.048 0.000 2.534 97 I HA 0.286 4.456 4.170 -0.000 0.000 0.286 97 I C -0.752 175.386 176.117 0.034 0.000 1.094 97 I CA -0.592 60.737 61.300 0.048 0.000 1.055 97 I CB 2.039 40.075 38.000 0.061 0.000 1.225 97 I HN 0.557 nan 8.210 nan 0.000 0.435 98 E N 7.094 127.311 120.200 0.028 0.000 2.227 98 E HA 0.423 4.773 4.350 -0.000 0.000 0.282 98 E C -1.123 175.483 176.600 0.009 0.000 1.015 98 E CA -0.633 55.779 56.400 0.020 0.000 0.823 98 E CB 1.193 30.905 29.700 0.020 0.000 1.081 98 E HN 0.536 nan 8.360 nan 0.000 0.396 99 L N 7.804 129.029 121.223 0.003 0.000 2.315 99 L HA 0.238 4.578 4.340 -0.000 0.000 0.278 99 L C 1.414 178.281 176.870 -0.006 0.000 1.088 99 L CA -0.281 54.551 54.840 -0.013 0.000 0.899 99 L CB 0.122 42.170 42.059 -0.017 0.000 1.277 99 L HN 0.743 nan 8.230 nan 0.000 0.431 100 I N -2.249 118.318 120.570 -0.005 0.000 2.850 100 I HA -0.069 4.101 4.170 -0.000 0.000 0.266 100 I C -0.069 176.045 176.117 -0.004 0.000 1.257 100 I CA 0.277 61.577 61.300 -0.000 0.000 1.465 100 I CB -0.416 37.586 38.000 0.004 0.000 1.091 100 I HN 0.529 nan 8.210 nan 0.000 0.467 101 D N 0.000 120.393 120.400 -0.012 0.000 6.856 101 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 101 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 101 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 101 D HN 0.000 nan 8.370 nan 0.000 0.683