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 1swj_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYEX XXXXAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAFKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 16 G C 0.000 174.837 174.900 -0.104 0.000 0.946 16 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 17 I N 1.389 121.751 120.570 -0.346 0.000 2.406 17 I HA 0.025 4.194 4.170 -0.002 0.000 0.249 17 I C 1.316 177.465 176.117 0.053 0.000 1.122 17 I CA 0.903 62.058 61.300 -0.242 0.000 1.431 17 I CB -0.070 37.578 38.000 -0.587 0.000 1.087 17 I HN -0.021 nan 8.210 nan 0.000 0.424 18 T N 2.051 116.563 114.554 -0.071 0.000 2.871 18 T HA 0.396 4.745 4.350 -0.002 0.000 0.296 18 T C 0.244 174.954 174.700 0.017 0.000 0.998 18 T CA 0.681 62.762 62.100 -0.031 0.000 1.162 18 T CB 0.350 69.179 68.868 -0.064 0.000 0.947 18 T HN 0.632 nan 8.240 nan 0.000 0.536 19 G N 2.296 111.111 108.800 0.025 0.000 2.327 19 G HA2 0.384 4.343 3.960 -0.002 0.000 0.291 19 G HA3 0.384 4.343 3.960 -0.002 0.000 0.291 19 G C -1.100 173.718 174.900 -0.137 0.000 1.290 19 G CA -0.923 44.104 45.100 -0.122 0.000 0.857 19 G HN 0.556 nan 8.290 nan 0.000 0.520 20 T N 0.954 115.330 114.554 -0.296 0.000 2.749 20 T HA 0.562 4.911 4.350 -0.002 0.000 0.287 20 T C -1.106 173.267 174.700 -0.545 0.000 0.970 20 T CA 0.212 62.122 62.100 -0.318 0.000 0.980 20 T CB 0.525 69.218 68.868 -0.292 0.000 0.924 20 T HN 0.392 nan 8.240 nan 0.000 0.456 21 W N 2.436 123.500 121.300 -0.394 0.000 2.689 21 W HA 0.632 5.291 4.660 -0.002 0.000 0.340 21 W C -1.009 175.324 176.519 -0.310 0.000 1.060 21 W CA -0.902 56.292 57.345 -0.251 0.000 1.218 21 W CB 1.103 30.462 29.460 -0.169 0.000 1.410 21 W HN 0.554 nan 8.180 nan 0.000 0.528 22 Y N 2.466 123.043 120.300 0.462 0.000 2.425 22 Y HA 0.288 4.836 4.550 -0.003 0.000 0.344 22 Y C 0.584 176.697 175.900 0.355 0.000 0.969 22 Y CA -1.395 56.929 58.100 0.373 0.000 1.052 22 Y CB 1.062 39.638 38.460 0.193 0.000 1.215 22 Y HN 0.423 nan 8.280 nan 0.000 0.451 23 N N 1.409 120.355 118.700 0.410 0.000 2.514 23 N HA 0.033 4.772 4.740 -0.002 0.000 0.299 23 N C 0.981 176.535 175.510 0.074 0.000 1.292 23 N CA -0.385 52.660 53.050 -0.009 0.000 0.963 23 N CB 0.298 38.600 38.487 -0.308 0.000 1.124 23 N HN 0.779 nan 8.380 nan 0.000 0.580 24 Q N -0.548 119.245 119.800 -0.012 0.000 2.226 24 Q HA -0.077 4.262 4.340 -0.002 0.000 0.204 24 Q C 0.874 176.907 176.000 0.056 0.000 0.975 24 Q CA 1.410 57.229 55.803 0.027 0.000 0.866 24 Q CB -0.513 28.226 28.738 0.002 0.000 0.915 24 Q HN 0.672 nan 8.270 nan 0.000 0.440 25 L N -0.002 121.270 121.223 0.083 0.000 2.848 25 L HA 0.475 4.813 4.340 -0.002 0.000 0.240 25 L C 0.864 177.796 176.870 0.102 0.000 1.232 25 L CA 0.037 54.928 54.840 0.084 0.000 1.031 25 L CB -0.076 42.035 42.059 0.088 0.000 1.338 25 L HN 0.329 nan 8.230 nan 0.000 0.509 26 G N -0.106 108.771 108.800 0.129 0.000 2.166 26 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.260 26 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.260 26 G C 0.387 175.401 174.900 0.191 0.000 0.986 26 G CA 0.511 45.701 45.100 0.149 0.000 0.683 26 G HN 0.412 nan 8.290 nan 0.000 0.527 27 S N 0.220 116.055 115.700 0.224 0.000 2.585 27 S HA 0.575 5.044 4.470 -0.002 0.000 0.273 27 S C 0.544 175.320 174.600 0.294 0.000 1.339 27 S CA 0.623 58.927 58.200 0.174 0.000 1.028 27 S CB 1.082 64.427 63.200 0.243 0.000 0.906 27 S HN 0.470 nan 8.310 nan 0.000 0.528 28 T N 3.377 117.949 114.554 0.029 0.000 2.824 28 T HA 0.568 4.917 4.350 -0.002 0.000 0.282 28 T C -1.135 173.527 174.700 -0.063 0.000 0.993 28 T CA -0.321 61.803 62.100 0.040 0.000 0.967 28 T CB 0.346 69.178 68.868 -0.061 0.000 0.960 28 T HN 0.307 nan 8.240 nan 0.000 0.441 29 F N 2.532 122.383 119.950 -0.165 0.000 2.477 29 F HA 0.576 5.101 4.527 -0.003 0.000 0.335 29 F C -0.010 175.664 175.800 -0.210 0.000 1.130 29 F CA -1.553 56.318 58.000 -0.215 0.000 0.948 29 F CB 0.962 39.742 39.000 -0.367 0.000 1.154 29 F HN 0.371 nan 8.300 nan 0.000 0.439 30 I N 4.470 125.004 120.570 -0.060 0.000 2.355 30 I HA 0.513 4.682 4.170 -0.002 0.000 0.288 30 I C -0.696 175.355 176.117 -0.110 0.000 0.999 30 I CA -0.877 60.376 61.300 -0.077 0.000 1.163 30 I CB 1.599 39.543 38.000 -0.093 0.000 1.316 30 I HN 0.353 nan 8.210 nan 0.000 0.454 31 V N 5.433 125.291 119.914 -0.093 0.000 2.823 31 V HA 0.627 4.745 4.120 -0.002 0.000 0.312 31 V C -0.442 175.588 176.094 -0.106 0.000 1.072 31 V CA 0.017 62.219 62.300 -0.164 0.000 0.937 31 V CB 2.626 34.263 31.823 -0.310 0.000 1.013 31 V HN 0.759 nan 8.190 nan 0.000 0.430 32 T N 5.394 119.882 114.554 -0.111 0.000 2.812 32 T HA 0.706 5.055 4.350 -0.002 0.000 0.282 32 T C -0.360 174.289 174.700 -0.085 0.000 0.990 32 T CA 0.026 62.077 62.100 -0.082 0.000 0.960 32 T CB 1.419 70.255 68.868 -0.053 0.000 0.948 32 T HN 1.122 nan 8.240 nan 0.000 0.438 33 A N 2.868 125.626 122.820 -0.103 0.000 2.341 33 A HA 0.717 5.036 4.320 -0.002 0.000 0.326 33 A C 0.859 178.478 177.584 0.060 0.000 1.402 33 A CA -0.671 51.313 52.037 -0.088 0.000 0.957 33 A CB -0.104 18.656 19.000 -0.400 0.000 1.151 33 A HN 0.954 nan 8.150 nan 0.000 0.533 34 G N 0.580 109.454 108.800 0.123 0.000 2.594 34 G HA2 0.432 4.390 3.960 -0.002 0.000 0.243 34 G HA3 0.432 4.390 3.960 -0.002 0.000 0.243 34 G C 1.057 176.053 174.900 0.161 0.000 1.229 34 G CA 0.116 45.280 45.100 0.107 0.000 0.843 34 G HN 1.266 nan 8.290 nan 0.000 0.578 35 A N 0.360 123.235 122.820 0.093 0.000 2.119 35 A HA 0.004 4.323 4.320 -0.002 0.000 0.217 35 A C 1.868 179.463 177.584 0.019 0.000 1.153 35 A CA 1.744 53.829 52.037 0.080 0.000 0.692 35 A CB -0.153 18.875 19.000 0.046 0.000 0.799 35 A HN 0.671 nan 8.150 nan 0.000 0.458 36 D N -1.954 118.449 120.400 0.005 0.000 2.349 36 D HA 0.211 4.850 4.640 -0.002 0.000 0.224 36 D C 1.166 177.398 176.300 -0.115 0.000 1.029 36 D CA 1.031 55.005 54.000 -0.042 0.000 0.879 36 D CB -0.417 40.373 40.800 -0.018 0.000 0.906 36 D HN 0.730 nan 8.370 nan 0.000 0.528 37 G N -0.513 108.186 108.800 -0.169 0.000 2.184 37 G HA2 -0.057 3.901 3.960 -0.002 0.000 0.206 37 G HA3 -0.057 3.901 3.960 -0.002 0.000 0.206 37 G C 0.384 175.261 174.900 -0.040 0.000 0.995 37 G CA 0.047 44.897 45.100 -0.416 0.000 0.651 37 G HN 0.758 nan 8.290 nan 0.000 0.511 38 A N 0.075 122.955 122.820 0.099 0.000 2.340 38 A HA 0.790 5.108 4.320 -0.002 0.000 0.268 38 A C -0.336 177.367 177.584 0.197 0.000 1.100 38 A CA -0.033 52.080 52.037 0.127 0.000 0.803 38 A CB 0.934 19.974 19.000 0.067 0.000 1.043 38 A HN 0.860 nan 8.150 nan 0.000 0.488 39 L N 2.186 123.493 121.223 0.141 0.000 2.333 39 L HA 0.654 4.993 4.340 -0.002 0.000 0.280 39 L C 0.452 177.320 176.870 -0.003 0.000 1.004 39 L CA 0.383 55.254 54.840 0.051 0.000 0.820 39 L CB 1.710 43.809 42.059 0.067 0.000 1.247 39 L HN 0.942 nan 8.230 nan 0.000 0.416 40 T N 0.105 114.629 114.554 -0.049 0.000 2.896 40 T HA 1.004 5.353 4.350 -0.002 0.000 0.297 40 T C -0.199 174.439 174.700 -0.103 0.000 1.108 40 T CA -0.215 61.850 62.100 -0.059 0.000 1.004 40 T CB 2.332 71.183 68.868 -0.028 0.000 1.159 40 T HN 0.921 nan 8.240 nan 0.000 0.499 41 G N 0.187 108.925 108.800 -0.103 0.000 2.399 41 G HA2 0.492 4.450 3.960 -0.002 0.000 0.256 41 G HA3 0.492 4.450 3.960 -0.002 0.000 0.256 41 G C -1.333 173.507 174.900 -0.100 0.000 1.236 41 G CA -0.406 44.626 45.100 -0.112 0.000 0.914 41 G HN 0.907 nan 8.290 nan 0.000 0.482 42 T N -0.083 114.405 114.554 -0.110 0.000 2.900 42 T HA 0.596 4.944 4.350 -0.002 0.000 0.295 42 T C -1.786 172.845 174.700 -0.114 0.000 1.044 42 T CA -0.193 61.859 62.100 -0.081 0.000 0.995 42 T CB 1.677 70.500 68.868 -0.075 0.000 1.072 42 T HN 0.677 nan 8.240 nan 0.000 0.473 43 Y N 2.632 122.795 120.300 -0.229 0.000 2.352 43 Y HA 0.650 5.199 4.550 -0.002 0.000 0.339 43 Y C 0.051 175.856 175.900 -0.159 0.000 0.992 43 Y CA -0.556 57.313 58.100 -0.385 0.000 1.100 43 Y CB 0.915 39.110 38.460 -0.443 0.000 1.192 43 Y HN 0.514 nan 8.280 nan 0.000 0.458 51 E N 1.554 121.460 120.200 -0.490 0.000 2.427 51 E HA 0.043 4.391 4.350 -0.002 0.000 0.196 51 E C 1.207 177.646 176.600 -0.267 0.000 1.028 51 E CA 1.146 57.256 56.400 -0.484 0.000 0.864 51 E CB 0.044 29.526 29.700 -0.363 0.000 0.813 51 E HN 0.625 nan 8.360 nan 0.000 0.514 52 S N -0.444 115.102 115.700 -0.256 0.000 2.602 52 S HA 0.255 4.723 4.470 -0.002 0.000 0.240 52 S C 0.504 174.918 174.600 -0.311 0.000 0.992 52 S CA -0.632 57.458 58.200 -0.184 0.000 0.971 52 S CB 0.297 63.460 63.200 -0.062 0.000 0.855 52 S HN -0.019 nan 8.310 nan 0.000 0.481 53 R N 0.530 120.747 120.500 -0.471 0.000 2.460 53 R HA 0.621 4.960 4.340 -0.002 0.000 0.303 53 R C -1.809 174.206 176.300 -0.475 0.000 0.968 53 R CA -0.502 55.403 56.100 -0.325 0.000 0.889 53 R CB 0.822 31.008 30.300 -0.189 0.000 1.123 53 R HN 0.310 nan 8.270 nan 0.000 0.455 54 Y N 1.482 121.839 120.300 0.094 0.000 2.534 54 Y HA 0.288 4.837 4.550 -0.002 0.000 0.345 54 Y C -0.251 175.652 175.900 0.004 0.000 1.031 54 Y CA -0.969 57.174 58.100 0.072 0.000 1.022 54 Y CB 1.859 40.374 38.460 0.093 0.000 1.292 54 Y HN 0.183 nan 8.280 nan 0.000 0.459 55 V N 4.099 124.095 119.914 0.137 0.000 2.740 55 V HA 0.192 4.311 4.120 -0.002 0.000 0.303 55 V C -0.271 175.832 176.094 0.014 0.000 1.054 55 V CA -0.018 62.310 62.300 0.047 0.000 1.106 55 V CB 0.655 32.497 31.823 0.032 0.000 0.957 55 V HN 0.560 nan 8.190 nan 0.000 0.486 56 L N 3.401 124.610 121.223 -0.023 0.000 2.401 56 L HA 0.961 5.300 4.340 -0.002 0.000 0.266 56 L C -0.572 176.284 176.870 -0.023 0.000 0.991 56 L CA -0.055 54.761 54.840 -0.040 0.000 0.818 56 L CB 2.389 44.359 42.059 -0.148 0.000 1.321 56 L HN 0.577 nan 8.230 nan 0.000 0.413 57 T N 1.515 116.097 114.554 0.048 0.000 2.933 57 T HA 0.917 5.265 4.350 -0.002 0.000 0.305 57 T C -0.474 174.321 174.700 0.157 0.000 1.092 57 T CA 0.193 62.333 62.100 0.066 0.000 1.008 57 T CB 1.298 70.198 68.868 0.053 0.000 1.102 57 T HN 1.342 nan 8.240 nan 0.000 0.469 58 G N 2.853 111.746 108.800 0.154 0.000 2.634 58 G HA2 0.733 4.692 3.960 -0.002 0.000 0.309 58 G HA3 0.733 4.692 3.960 -0.002 0.000 0.309 58 G C -1.922 173.083 174.900 0.175 0.000 1.299 58 G CA -0.792 44.440 45.100 0.219 0.000 0.798 58 G HN 0.716 nan 8.290 nan 0.000 0.490 59 R N -1.093 119.525 120.500 0.197 0.000 2.740 59 R HA 0.580 4.919 4.340 -0.002 0.000 0.273 59 R C -1.683 174.763 176.300 0.244 0.000 0.998 59 R CA -0.659 55.542 56.100 0.169 0.000 0.900 59 R CB 1.767 32.115 30.300 0.081 0.000 1.223 59 R HN 0.881 nan 8.270 nan 0.000 0.466 60 Y N -2.157 118.167 120.300 0.040 0.000 2.588 60 Y HA 0.435 4.984 4.550 -0.003 0.000 0.343 60 Y C -0.823 175.092 175.900 0.025 0.000 1.065 60 Y CA -1.561 56.559 58.100 0.035 0.000 1.038 60 Y CB 1.122 39.596 38.460 0.023 0.000 1.297 60 Y HN 0.424 nan 8.280 nan 0.000 0.467 61 D N 1.555 121.959 120.400 0.006 0.000 2.344 61 D HA 0.130 4.768 4.640 -0.002 0.000 0.253 61 D C 0.373 176.572 176.300 -0.168 0.000 1.255 61 D CA 0.336 54.283 54.000 -0.087 0.000 0.894 61 D CB 0.709 41.530 40.800 0.034 0.000 1.067 61 D HN 0.658 nan 8.370 nan 0.000 0.492 62 S N 2.230 117.690 115.700 -0.399 0.000 2.743 62 S HA 0.373 4.842 4.470 -0.002 0.000 0.230 62 S C 0.651 175.220 174.600 -0.051 0.000 0.950 62 S CA -0.331 57.687 58.200 -0.303 0.000 0.976 62 S CB 0.248 63.204 63.200 -0.406 0.000 0.779 62 S HN 0.473 nan 8.310 nan 0.000 0.487 63 A N 2.061 124.869 122.820 -0.019 0.000 3.474 63 A HA 0.512 4.830 4.320 -0.002 0.000 0.251 63 A C -2.592 175.013 177.584 0.034 0.000 1.062 63 A CA -1.058 50.988 52.037 0.016 0.000 0.945 63 A CB 0.186 19.182 19.000 -0.006 0.000 1.296 63 A HN 0.380 nan 8.150 nan 0.000 0.592 64 P HA 0.377 nan 4.420 nan 0.000 0.271 64 P C 0.609 177.942 177.300 0.055 0.000 1.238 64 P CA 0.217 63.361 63.100 0.073 0.000 0.794 64 P CB 0.659 32.426 31.700 0.111 0.000 0.959 65 A N 0.741 123.591 122.820 0.050 0.000 2.292 65 A HA 0.415 4.733 4.320 -0.002 0.000 0.265 65 A C 0.868 178.478 177.584 0.043 0.000 1.133 65 A CA 0.513 52.574 52.037 0.039 0.000 0.807 65 A CB -0.613 18.406 19.000 0.032 0.000 1.102 65 A HN 0.633 nan 8.150 nan 0.000 0.502 66 T N -2.246 112.329 114.554 0.035 0.000 3.337 66 T HA 0.173 4.522 4.350 -0.002 0.000 0.299 66 T C -0.036 174.681 174.700 0.030 0.000 0.998 66 T CA 0.377 62.499 62.100 0.037 0.000 0.948 66 T CB -0.123 68.766 68.868 0.035 0.000 1.170 66 T HN 0.680 nan 8.240 nan 0.000 0.508 67 D N 1.543 121.959 120.400 0.026 0.000 2.336 67 D HA 0.211 4.850 4.640 -0.002 0.000 0.229 67 D C 1.624 177.936 176.300 0.021 0.000 1.061 67 D CA 0.509 54.521 54.000 0.021 0.000 0.875 67 D CB -0.596 40.215 40.800 0.018 0.000 0.904 67 D HN 0.606 nan 8.370 nan 0.000 0.525 68 G N -0.562 108.254 108.800 0.026 0.000 2.159 68 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.227 68 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.227 68 G C 0.263 175.176 174.900 0.023 0.000 0.986 68 G CA 0.066 45.180 45.100 0.023 0.000 0.651 68 G HN 0.391 nan 8.290 nan 0.000 0.523 69 S N 0.435 116.152 115.700 0.028 0.000 2.585 69 S HA 0.557 5.026 4.470 -0.002 0.000 0.273 69 S C 1.261 175.885 174.600 0.040 0.000 1.339 69 S CA 0.235 58.453 58.200 0.030 0.000 1.028 69 S CB 1.136 64.356 63.200 0.032 0.000 0.906 69 S HN 1.250 nan 8.310 nan 0.000 0.528 70 G N 1.041 109.862 108.800 0.036 0.000 2.684 70 G HA2 0.344 4.303 3.960 -0.002 0.000 0.255 70 G HA3 0.344 4.303 3.960 -0.002 0.000 0.255 70 G C -0.511 174.448 174.900 0.099 0.000 1.219 70 G CA -0.405 44.725 45.100 0.050 0.000 0.901 70 G HN 0.585 nan 8.290 nan 0.000 0.548 71 T N 0.787 115.439 114.554 0.164 0.000 2.744 71 T HA 0.542 4.891 4.350 -0.002 0.000 0.291 71 T C 0.592 175.392 174.700 0.167 0.000 0.957 71 T CA 0.030 62.247 62.100 0.196 0.000 1.002 71 T CB 1.126 70.171 68.868 0.295 0.000 0.919 71 T HN 0.804 nan 8.240 nan 0.000 0.468 72 A N 3.889 126.785 122.820 0.127 0.000 2.388 72 A HA 0.735 5.053 4.320 -0.002 0.000 0.257 72 A C -0.196 177.470 177.584 0.136 0.000 1.095 72 A CA -0.420 51.678 52.037 0.103 0.000 0.791 72 A CB -0.149 18.890 19.000 0.065 0.000 1.029 72 A HN 0.826 nan 8.150 nan 0.000 0.489 73 L N -0.892 120.397 121.223 0.109 0.000 2.654 73 L HA 1.065 5.404 4.340 -0.002 0.000 0.257 73 L C -0.079 176.829 176.870 0.063 0.000 1.093 73 L CA -0.094 54.831 54.840 0.141 0.000 0.903 73 L CB 1.232 43.400 42.059 0.180 0.000 1.520 73 L HN 1.305 nan 8.230 nan 0.000 0.402 74 G N -1.691 107.173 108.800 0.105 0.000 2.547 74 G HA2 0.601 4.560 3.960 -0.002 0.000 0.291 74 G HA3 0.601 4.560 3.960 -0.002 0.000 0.291 74 G C -2.540 172.486 174.900 0.211 0.000 1.471 74 G CA -0.015 45.086 45.100 0.001 0.000 0.798 74 G HN 1.523 nan 8.290 nan 0.000 0.504 75 W N -0.804 120.580 121.300 0.139 0.000 2.959 75 W HA 0.822 5.481 4.660 -0.001 0.000 0.358 75 W C -1.055 175.599 176.519 0.226 0.000 1.228 75 W CA -1.233 56.188 57.345 0.127 0.000 1.183 75 W CB 0.834 30.319 29.460 0.042 0.000 1.467 75 W HN 0.663 nan 8.180 nan 0.000 0.578 76 T N 1.468 116.323 114.554 0.501 0.000 2.912 76 T HA 0.645 4.994 4.350 -0.002 0.000 0.299 76 T C -1.602 173.260 174.700 0.270 0.000 1.052 76 T CA -0.679 61.624 62.100 0.339 0.000 0.996 76 T CB 1.914 70.873 68.868 0.152 0.000 1.070 76 T HN 0.499 nan 8.240 nan 0.000 0.465 77 V N 1.837 121.843 119.914 0.154 0.000 2.577 77 V HA 0.766 4.885 4.120 -0.002 0.000 0.303 77 V C -0.241 175.559 176.094 -0.489 0.000 1.042 77 V CA -0.979 61.206 62.300 -0.191 0.000 0.872 77 V CB 1.718 33.303 31.823 -0.395 0.000 0.998 77 V HN 1.135 nan 8.190 nan 0.000 0.423 78 A N 4.237 126.808 122.820 -0.414 0.000 2.274 78 A HA 0.765 5.084 4.320 -0.002 0.000 0.309 78 A C -0.492 176.763 177.584 -0.549 0.000 1.226 78 A CA -0.291 51.522 52.037 -0.373 0.000 0.853 78 A CB 0.064 18.987 19.000 -0.128 0.000 1.146 78 A HN 0.676 nan 8.150 nan 0.000 0.518 79 F N 2.086 121.894 119.950 -0.236 0.000 2.666 79 F HA 0.258 4.783 4.527 -0.002 0.000 0.362 79 F C 0.929 176.668 175.800 -0.102 0.000 1.190 79 F CA 0.617 58.349 58.000 -0.448 0.000 1.328 79 F CB -0.097 38.640 39.000 -0.438 0.000 1.682 79 F HN 0.540 nan 8.300 nan 0.000 0.623 80 K N 2.357 122.847 120.400 0.150 0.000 2.507 80 K HA 0.423 4.742 4.320 -0.002 0.000 0.251 80 K C -0.995 175.784 176.600 0.299 0.000 0.943 80 K CA -0.598 55.817 56.287 0.213 0.000 0.794 80 K CB 1.302 33.855 32.500 0.089 0.000 1.188 80 K HN 0.398 nan 8.250 nan 0.000 0.428 81 N N 1.343 120.194 118.700 0.250 0.000 3.278 81 N HA 0.173 4.912 4.740 -0.002 0.000 0.307 81 N C -0.537 174.985 175.510 0.021 0.000 1.551 81 N CA -0.835 52.289 53.050 0.123 0.000 0.794 81 N CB 0.171 38.684 38.487 0.043 0.000 1.770 81 N HN 0.509 nan 8.380 nan 0.000 0.612 82 N N -1.801 116.832 118.700 -0.112 0.000 2.449 82 N HA 0.142 4.881 4.740 -0.002 0.000 0.191 82 N C -0.272 174.950 175.510 -0.481 0.000 1.161 82 N CA 0.369 53.229 53.050 -0.317 0.000 0.863 82 N CB -0.077 38.154 38.487 -0.427 0.000 0.980 82 N HN 0.399 nan 8.380 nan 0.000 0.458 83 Y N -0.411 119.881 120.300 -0.014 0.000 2.467 83 Y HA 0.320 4.868 4.550 -0.002 0.000 0.259 83 Y C 0.934 176.841 175.900 0.011 0.000 1.084 83 Y CA -0.369 57.725 58.100 -0.011 0.000 1.275 83 Y CB 0.636 39.076 38.460 -0.034 0.000 1.208 83 Y HN -0.086 nan 8.280 nan 0.000 0.511 84 R N 0.409 121.009 120.500 0.167 0.000 2.728 84 R HA 0.348 4.687 4.340 -0.002 0.000 0.274 84 R C -2.221 174.145 176.300 0.110 0.000 1.030 84 R CA -0.723 55.454 56.100 0.128 0.000 0.876 84 R CB 1.451 31.844 30.300 0.154 0.000 1.259 84 R HN 0.013 nan 8.270 nan 0.000 0.468 85 N N 0.314 119.020 118.700 0.011 0.000 2.549 85 N HA 0.381 5.119 4.740 -0.002 0.000 0.290 85 N C -0.866 174.495 175.510 -0.248 0.000 1.122 85 N CA 0.088 53.074 53.050 -0.106 0.000 0.885 85 N CB 2.200 40.558 38.487 -0.215 0.000 1.455 85 N HN 0.689 nan 8.380 nan 0.000 0.521 86 A N 2.240 125.000 122.820 -0.100 0.000 2.275 86 A HA 0.168 4.487 4.320 -0.002 0.000 0.212 86 A C 0.004 177.561 177.584 -0.044 0.000 1.201 86 A CA 0.101 52.086 52.037 -0.086 0.000 0.843 86 A CB -0.530 18.462 19.000 -0.014 0.000 0.873 86 A HN 0.792 nan 8.150 nan 0.000 0.492 87 H N 0.275 119.386 119.070 0.068 0.000 2.756 87 H HA -0.149 4.405 4.556 -0.003 0.000 0.315 87 H C 0.159 175.512 175.328 0.041 0.000 1.210 87 H CA 0.838 56.912 56.048 0.044 0.000 1.150 87 H CB -2.131 27.647 29.762 0.027 0.000 1.463 87 H HN 0.886 nan 8.280 nan 0.000 0.427 88 S N -1.867 113.922 115.700 0.149 0.000 2.611 88 S HA 0.913 5.382 4.470 -0.002 0.000 0.268 88 S C -0.847 173.818 174.600 0.109 0.000 1.156 88 S CA -0.448 57.826 58.200 0.123 0.000 0.817 88 S CB 2.960 66.232 63.200 0.120 0.000 1.122 88 S HN 1.007 nan 8.310 nan 0.000 0.466 89 A N 0.618 123.478 122.820 0.066 0.000 2.549 89 A HA 0.850 5.168 4.320 -0.002 0.000 0.297 89 A C -0.650 176.920 177.584 -0.023 0.000 1.061 89 A CA -0.726 51.292 52.037 -0.031 0.000 0.690 89 A CB 1.682 20.652 19.000 -0.050 0.000 1.287 89 A HN 0.900 nan 8.150 nan 0.000 0.402 90 T N 1.901 116.394 114.554 -0.101 0.000 2.856 90 T HA 0.729 5.078 4.350 -0.002 0.000 0.283 90 T C -0.156 174.416 174.700 -0.213 0.000 1.008 90 T CA -0.132 61.820 62.100 -0.247 0.000 0.997 90 T CB 1.470 70.002 68.868 -0.560 0.000 0.992 90 T HN 1.035 nan 8.240 nan 0.000 0.454 91 T N 0.035 114.456 114.554 -0.222 0.000 2.824 91 T HA 0.588 4.937 4.350 -0.002 0.000 0.282 91 T C -1.062 173.525 174.700 -0.188 0.000 0.993 91 T CA -0.867 61.190 62.100 -0.073 0.000 0.967 91 T CB 1.145 69.999 68.868 -0.024 0.000 0.960 91 T HN 0.545 nan 8.240 nan 0.000 0.441 92 W N 2.118 123.228 121.300 -0.316 0.000 2.376 92 W HA 0.561 5.221 4.660 -0.001 0.000 0.312 92 W C 0.108 176.344 176.519 -0.471 0.000 1.060 92 W CA -0.783 56.306 57.345 -0.426 0.000 1.221 92 W CB 2.099 30.979 29.460 -0.967 0.000 1.281 92 W HN 0.719 nan 8.180 nan 0.000 0.456 93 S N 2.340 117.998 115.700 -0.070 0.000 2.473 93 S HA 0.885 5.354 4.470 -0.002 0.000 0.307 93 S C -0.028 174.548 174.600 -0.040 0.000 1.094 93 S CA 0.077 58.233 58.200 -0.073 0.000 1.070 93 S CB 1.408 64.584 63.200 -0.040 0.000 1.019 93 S HN 0.751 nan 8.310 nan 0.000 0.480 94 G N 2.715 111.491 108.800 -0.041 0.000 2.435 94 G HA2 0.503 4.462 3.960 -0.002 0.000 0.228 94 G HA3 0.503 4.462 3.960 -0.002 0.000 0.228 94 G C -2.027 172.885 174.900 0.020 0.000 1.198 94 G CA -0.455 44.645 45.100 0.000 0.000 0.948 94 G HN 0.956 nan 8.290 nan 0.000 0.487 95 Q N -1.274 118.551 119.800 0.042 0.000 2.353 95 Q HA 0.561 4.899 4.340 -0.002 0.000 0.275 95 Q C -2.017 174.037 176.000 0.091 0.000 1.029 95 Q CA -1.034 54.813 55.803 0.073 0.000 0.848 95 Q CB 2.319 31.094 28.738 0.061 0.000 1.390 95 Q HN 0.875 nan 8.270 nan 0.000 0.401 96 Y N 2.160 122.457 120.300 -0.005 0.000 2.316 96 Y HA 0.524 5.073 4.550 -0.002 0.000 0.331 96 Y C -1.371 174.554 175.900 0.043 0.000 1.083 96 Y CA -0.353 57.738 58.100 -0.015 0.000 1.206 96 Y CB 1.227 39.660 38.460 -0.045 0.000 1.195 96 Y HN 0.483 nan 8.280 nan 0.000 0.497 97 V N 7.202 126.781 119.914 -0.558 0.000 2.378 97 V HA 0.552 4.671 4.120 -0.002 0.000 0.288 97 V C 0.610 176.286 176.094 -0.696 0.000 1.016 97 V CA -0.497 61.528 62.300 -0.458 0.000 0.840 97 V CB 0.941 32.660 31.823 -0.173 0.000 0.994 97 V HN 1.061 nan 8.190 nan 0.000 0.431 98 G N 2.351 110.813 108.800 -0.564 0.000 2.504 98 G HA2 0.771 4.729 3.960 -0.002 0.000 0.288 98 G HA3 0.771 4.729 3.960 -0.002 0.000 0.288 98 G C 0.147 174.990 174.900 -0.096 0.000 1.182 98 G CA 0.202 45.136 45.100 -0.276 0.000 0.894 98 G HN 1.401 nan 8.290 nan 0.000 0.521 99 G N -1.639 107.152 108.800 -0.015 0.000 2.350 99 G HA2 0.509 4.467 3.960 -0.002 0.000 0.282 99 G HA3 0.509 4.467 3.960 -0.002 0.000 0.282 99 G C 0.830 175.743 174.900 0.020 0.000 1.314 99 G CA 0.391 45.492 45.100 0.002 0.000 0.915 99 G HN 1.472 nan 8.290 nan 0.000 0.499 100 A N -0.754 122.077 122.820 0.018 0.000 1.940 100 A HA 0.218 4.537 4.320 -0.002 0.000 0.219 100 A C 1.038 178.638 177.584 0.025 0.000 1.176 100 A CA 2.433 54.483 52.037 0.021 0.000 0.631 100 A CB -0.234 18.776 19.000 0.016 0.000 0.814 100 A HN 0.621 nan 8.150 nan 0.000 0.446 101 E N -0.635 119.582 120.200 0.029 0.000 2.235 101 E HA 0.537 4.886 4.350 -0.002 0.000 0.252 101 E C -0.828 175.808 176.600 0.060 0.000 0.886 101 E CA -0.523 55.902 56.400 0.042 0.000 0.767 101 E CB 1.535 31.260 29.700 0.041 0.000 1.205 101 E HN 0.438 nan 8.360 nan 0.000 0.421 102 A N 4.278 127.152 122.820 0.091 0.000 2.407 102 A HA 0.524 4.843 4.320 -0.002 0.000 0.248 102 A C -0.156 177.600 177.584 0.285 0.000 1.082 102 A CA -0.011 52.114 52.037 0.147 0.000 0.785 102 A CB 0.427 19.610 19.000 0.304 0.000 1.020 102 A HN 0.684 nan 8.150 nan 0.000 0.489 103 R N 0.566 121.220 120.500 0.256 0.000 2.739 103 R HA 0.640 4.978 4.340 -0.002 0.000 0.271 103 R C -1.601 174.820 176.300 0.202 0.000 1.010 103 R CA -0.685 55.624 56.100 0.348 0.000 0.897 103 R CB 1.800 32.219 30.300 0.197 0.000 1.236 103 R HN 0.589 nan 8.270 nan 0.000 0.466 104 I N 1.836 122.517 120.570 0.185 0.000 2.389 104 I HA 0.290 4.459 4.170 -0.002 0.000 0.288 104 I C -0.727 175.520 176.117 0.217 0.000 0.999 104 I CA -0.956 60.390 61.300 0.077 0.000 1.129 104 I CB 1.677 39.570 38.000 -0.179 0.000 1.288 104 I HN 0.374 nan 8.210 nan 0.000 0.444 105 N N 5.270 124.055 118.700 0.142 0.000 2.426 105 N HA 0.396 5.135 4.740 -0.002 0.000 0.257 105 N C -0.292 175.310 175.510 0.152 0.000 1.002 105 N CA -0.205 52.934 53.050 0.148 0.000 0.942 105 N CB 1.774 40.313 38.487 0.086 0.000 1.112 105 N HN 0.674 nan 8.380 nan 0.000 0.499 106 T N -0.921 113.771 114.554 0.230 0.000 2.887 106 T HA 0.562 4.910 4.350 -0.002 0.000 0.292 106 T C -0.505 174.330 174.700 0.225 0.000 1.087 106 T CA -0.833 61.398 62.100 0.219 0.000 1.009 106 T CB 2.106 71.171 68.868 0.329 0.000 1.203 106 T HN 0.302 nan 8.240 nan 0.000 0.518 107 Q N 0.370 120.252 119.800 0.136 0.000 2.413 107 Q HA 0.641 4.979 4.340 -0.002 0.000 0.276 107 Q C -1.312 174.699 176.000 0.017 0.000 1.099 107 Q CA -1.031 54.788 55.803 0.028 0.000 0.814 107 Q CB 2.529 31.224 28.738 -0.071 0.000 1.379 107 Q HN 0.836 nan 8.270 nan 0.000 0.436 108 W N 1.507 122.717 121.300 -0.150 0.000 3.033 108 W HA 0.694 5.354 4.660 -0.001 0.000 0.336 108 W C -2.163 174.189 176.519 -0.279 0.000 1.173 108 W CA -0.983 56.142 57.345 -0.367 0.000 1.185 108 W CB 0.604 29.604 29.460 -0.767 0.000 1.425 108 W HN 0.440 nan 8.180 nan 0.000 0.536 109 L N 4.103 125.360 121.223 0.057 0.000 2.325 109 L HA 0.426 4.765 4.340 -0.002 0.000 0.281 109 L C -0.664 176.268 176.870 0.103 0.000 1.004 109 L CA -0.996 53.877 54.840 0.056 0.000 0.823 109 L CB 1.672 43.714 42.059 -0.029 0.000 1.236 109 L HN 0.332 nan 8.230 nan 0.000 0.415 110 L N 3.102 124.448 121.223 0.204 0.000 2.313 110 L HA 0.658 4.997 4.340 -0.002 0.000 0.283 110 L C -0.444 176.458 176.870 0.053 0.000 1.013 110 L CA 0.415 55.308 54.840 0.089 0.000 0.816 110 L CB 1.855 43.958 42.059 0.072 0.000 1.236 110 L HN 0.445 nan 8.230 nan 0.000 0.419 111 T N 3.323 117.893 114.554 0.026 0.000 2.807 111 T HA 0.549 4.898 4.350 -0.002 0.000 0.279 111 T C -0.366 174.346 174.700 0.021 0.000 0.993 111 T CA -0.444 61.663 62.100 0.013 0.000 0.970 111 T CB 1.276 70.147 68.868 0.004 0.000 0.950 111 T HN 0.679 nan 8.240 nan 0.000 0.441 112 S N 1.610 117.314 115.700 0.007 0.000 2.525 112 S HA 0.606 5.075 4.470 -0.002 0.000 0.290 112 S C 0.785 175.388 174.600 0.005 0.000 1.152 112 S CA -0.881 57.330 58.200 0.018 0.000 1.072 112 S CB 1.316 64.516 63.200 0.000 0.000 1.027 112 S HN 0.913 nan 8.310 nan 0.000 0.500 113 G N 2.375 111.188 108.800 0.021 0.000 2.343 113 G HA2 0.429 4.387 3.960 -0.002 0.000 0.254 113 G HA3 0.429 4.387 3.960 -0.002 0.000 0.254 113 G C 0.153 175.036 174.900 -0.029 0.000 1.277 113 G CA -0.190 44.905 45.100 -0.008 0.000 0.909 113 G HN 0.699 nan 8.290 nan 0.000 0.502 114 T N -1.034 113.499 114.554 -0.035 0.000 2.864 114 T HA 0.731 5.079 4.350 -0.002 0.000 0.289 114 T C 0.470 175.152 174.700 -0.030 0.000 1.082 114 T CA -0.321 61.754 62.100 -0.041 0.000 1.009 114 T CB 1.399 70.232 68.868 -0.059 0.000 1.234 114 T HN 0.742 nan 8.240 nan 0.000 0.526 115 T N -0.730 113.810 114.554 -0.022 0.000 2.860 115 T HA 0.287 4.635 4.350 -0.002 0.000 0.299 115 T C 1.084 175.789 174.700 0.009 0.000 1.045 115 T CA -0.602 61.494 62.100 -0.006 0.000 1.071 115 T CB 0.478 69.348 68.868 0.004 0.000 0.985 115 T HN 0.688 nan 8.240 nan 0.000 0.537 116 E N 0.935 121.147 120.200 0.019 0.000 2.153 116 E HA -0.130 4.218 4.350 -0.002 0.000 0.194 116 E C 2.439 179.079 176.600 0.068 0.000 0.988 116 E CA 1.079 57.501 56.400 0.036 0.000 0.811 116 E CB -0.399 29.319 29.700 0.031 0.000 0.746 116 E HN 0.837 nan 8.360 nan 0.000 0.466 117 A N 1.854 124.715 122.820 0.069 0.000 1.972 117 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 117 A C 1.717 179.409 177.584 0.181 0.000 1.169 117 A CA 1.250 53.352 52.037 0.110 0.000 0.635 117 A CB -0.189 18.863 19.000 0.087 0.000 0.810 117 A HN 0.095 nan 8.150 nan 0.000 0.446 118 N N -0.459 118.298 118.700 0.095 0.000 2.270 118 N HA 0.249 4.988 4.740 -0.002 0.000 0.198 118 N C 1.391 176.840 175.510 -0.101 0.000 1.117 118 N CA 0.753 53.806 53.050 0.004 0.000 0.845 118 N CB 0.050 38.503 38.487 -0.056 0.000 0.980 118 N HN 0.438 nan 8.380 nan 0.000 0.486 119 A N 1.109 123.948 122.820 0.031 0.000 1.972 119 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 119 A C 1.904 179.483 177.584 -0.009 0.000 1.169 119 A CA 0.902 52.940 52.037 0.002 0.000 0.635 119 A CB -0.935 18.097 19.000 0.052 0.000 0.810 119 A HN 0.630 nan 8.150 nan 0.000 0.446 120 W N 1.351 122.650 121.300 -0.001 0.000 2.359 120 W HA -0.145 4.514 4.660 -0.002 0.000 0.275 120 W C 0.814 177.332 176.519 -0.001 0.000 1.217 120 W CA 1.365 58.709 57.345 -0.003 0.000 1.196 120 W CB -0.491 28.967 29.460 -0.004 0.000 1.129 120 W HN 0.496 nan 8.180 nan 0.000 0.566 121 K N 1.517 121.414 120.400 -0.839 0.000 2.861 121 K HA 0.255 4.573 4.320 -0.002 0.000 0.210 121 K C 0.960 177.319 176.600 -0.401 0.000 1.112 121 K CA 0.540 56.352 56.287 -0.792 0.000 1.076 121 K CB -0.058 31.614 32.500 -1.380 0.000 0.853 121 K HN -0.004 nan 8.250 nan 0.000 0.463 122 S N -0.522 115.039 115.700 -0.232 0.000 2.503 122 S HA 0.046 4.515 4.470 -0.002 0.000 0.217 122 S C 0.334 174.888 174.600 -0.077 0.000 0.999 122 S CA -0.003 58.118 58.200 -0.132 0.000 0.914 122 S CB 0.039 63.189 63.200 -0.083 0.000 0.782 122 S HN 0.241 nan 8.310 nan 0.000 0.520 123 T N 2.464 116.977 114.554 -0.068 0.000 2.841 123 T HA 0.581 4.930 4.350 -0.002 0.000 0.285 123 T C -0.792 173.893 174.700 -0.025 0.000 0.991 123 T CA -0.578 61.505 62.100 -0.029 0.000 0.966 123 T CB 1.584 70.439 68.868 -0.022 0.000 0.962 123 T HN 0.188 nan 8.240 nan 0.000 0.438 124 L N 2.905 124.139 121.223 0.019 0.000 2.325 124 L HA 0.794 5.133 4.340 -0.002 0.000 0.279 124 L C -0.155 176.669 176.870 -0.077 0.000 1.054 124 L CA -1.000 53.859 54.840 0.030 0.000 0.804 124 L CB 1.660 43.830 42.059 0.184 0.000 1.200 124 L HN 0.348 nan 8.230 nan 0.000 0.436 125 V N 1.931 121.665 119.914 -0.301 0.000 2.769 125 V HA 0.999 5.118 4.120 -0.002 0.000 0.312 125 V C -0.147 175.280 176.094 -1.111 0.000 1.061 125 V CA 0.126 62.057 62.300 -0.615 0.000 0.931 125 V CB 1.865 33.473 31.823 -0.359 0.000 1.010 125 V HN 0.872 nan 8.190 nan 0.000 0.433 126 G N 3.620 111.347 108.800 -1.788 0.000 2.554 126 G HA2 0.647 4.605 3.960 -0.002 0.000 0.306 126 G HA3 0.647 4.605 3.960 -0.002 0.000 0.306 126 G C -1.612 172.591 174.900 -1.161 0.000 1.320 126 G CA -0.154 44.014 45.100 -1.555 0.000 0.800 126 G HN 1.569 nan 8.290 nan 0.000 0.481 127 H N -1.653 117.172 119.070 -0.409 0.000 2.961 127 H HA 0.836 5.390 4.556 -0.003 0.000 0.371 127 H C -1.894 173.655 175.328 0.367 0.000 1.190 127 H CA -0.937 55.111 56.048 -0.000 0.000 1.138 127 H CB 2.983 32.726 29.762 -0.032 0.000 1.816 127 H HN 0.348 nan 8.280 nan 0.000 0.551 128 D N 1.153 121.783 120.400 0.384 0.000 2.819 128 D HA 0.339 4.978 4.640 -0.002 0.000 0.232 128 D C -0.886 175.396 176.300 -0.031 0.000 1.160 128 D CA -0.437 53.636 54.000 0.122 0.000 0.858 128 D CB 2.803 43.690 40.800 0.145 0.000 1.610 128 D HN 0.663 nan 8.370 nan 0.000 0.481 129 T N 1.911 116.339 114.554 -0.210 0.000 2.807 129 T HA 0.552 4.901 4.350 -0.002 0.000 0.279 129 T C -0.511 174.031 174.700 -0.262 0.000 0.993 129 T CA -0.429 61.617 62.100 -0.090 0.000 0.970 129 T CB 0.539 69.443 68.868 0.059 0.000 0.950 129 T HN 0.077 nan 8.240 nan 0.000 0.441 130 F N 1.005 121.048 119.950 0.155 0.000 2.492 130 F HA 0.732 5.258 4.527 -0.002 0.000 0.327 130 F C 0.859 176.925 175.800 0.444 0.000 1.079 130 F CA -0.704 57.442 58.000 0.243 0.000 0.967 130 F CB 2.349 41.412 39.000 0.105 0.000 1.169 130 F HN 0.367 nan 8.300 nan 0.000 0.472 131 T N 1.333 116.292 114.554 0.675 0.000 2.883 131 T HA 0.354 4.702 4.350 -0.002 0.000 0.301 131 T C -0.653 174.226 174.700 0.299 0.000 1.158 131 T CA -0.872 61.510 62.100 0.470 0.000 1.007 131 T CB 2.086 71.117 68.868 0.273 0.000 1.186 131 T HN 0.448 nan 8.240 nan 0.000 0.499 132 K N 0.000 120.378 120.400 -0.037 0.000 2.780 132 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 132 K CA 0.000 56.186 56.287 -0.169 0.000 0.838 132 K CB 0.000 32.196 32.500 -0.507 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543