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 1swg_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AXXXXXSRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN 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 3.957 3.960 -0.005 0.000 0.244 16 G C 0.000 174.811 174.900 -0.149 0.000 0.946 16 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 17 I N 2.270 122.569 120.570 -0.452 0.000 2.252 17 I HA 0.006 4.173 4.170 -0.005 0.000 0.245 17 I C 1.158 177.229 176.117 -0.075 0.000 1.102 17 I CA 1.009 62.086 61.300 -0.371 0.000 1.385 17 I CB -0.329 37.270 38.000 -0.668 0.000 1.064 17 I HN 0.039 nan 8.210 nan 0.000 0.414 18 T N 1.764 116.206 114.554 -0.187 0.000 2.908 18 T HA 0.385 4.732 4.350 -0.005 0.000 0.301 18 T C 0.287 174.923 174.700 -0.106 0.000 1.019 18 T CA 0.746 62.750 62.100 -0.160 0.000 1.152 18 T CB 0.580 69.350 68.868 -0.164 0.000 0.966 18 T HN 0.668 nan 8.240 nan 0.000 0.540 19 G N 2.435 111.151 108.800 -0.140 0.000 2.350 19 G HA2 0.352 4.309 3.960 -0.005 0.000 0.276 19 G HA3 0.352 4.309 3.960 -0.005 0.000 0.276 19 G C -1.125 173.624 174.900 -0.251 0.000 1.313 19 G CA -0.869 44.093 45.100 -0.230 0.000 0.903 19 G HN 0.650 nan 8.290 nan 0.000 0.490 20 T N 0.736 115.090 114.554 -0.334 0.000 2.792 20 T HA 0.631 4.978 4.350 -0.005 0.000 0.280 20 T C -1.228 173.287 174.700 -0.307 0.000 0.990 20 T CA 0.061 62.029 62.100 -0.220 0.000 0.960 20 T CB 0.981 69.769 68.868 -0.134 0.000 0.939 20 T HN 0.456 nan 8.240 nan 0.000 0.439 21 W N 2.505 123.764 121.300 -0.069 0.000 2.799 21 W HA 0.677 5.333 4.660 -0.006 0.000 0.349 21 W C -0.813 175.896 176.519 0.318 0.000 1.100 21 W CA -1.090 56.325 57.345 0.117 0.000 1.174 21 W CB 1.019 30.562 29.460 0.138 0.000 1.427 21 W HN 0.716 nan 8.180 nan 0.000 0.547 22 Y N 0.628 121.229 120.300 0.502 0.000 2.524 22 Y HA 0.675 5.222 4.550 -0.004 0.000 0.347 22 Y C -0.421 175.655 175.900 0.294 0.000 1.005 22 Y CA -1.530 56.778 58.100 0.347 0.000 1.025 22 Y CB 0.832 39.388 38.460 0.160 0.000 1.275 22 Y HN 0.502 nan 8.280 nan 0.000 0.460 23 N N 0.876 119.658 118.700 0.137 0.000 2.725 23 N HA 0.134 4.871 4.740 -0.005 0.000 0.312 23 N C 0.759 176.275 175.510 0.010 0.000 1.295 23 N CA -0.491 52.401 53.050 -0.264 0.000 0.914 23 N CB 0.269 38.250 38.487 -0.843 0.000 1.177 23 N HN 0.820 nan 8.380 nan 0.000 0.601 24 Q N -0.458 119.318 119.800 -0.040 0.000 2.437 24 Q HA -0.014 4.323 4.340 -0.005 0.000 0.210 24 Q C 0.815 176.861 176.000 0.076 0.000 0.972 24 Q CA 1.312 57.145 55.803 0.049 0.000 0.903 24 Q CB -0.554 28.201 28.738 0.028 0.000 0.967 24 Q HN 0.744 nan 8.270 nan 0.000 0.486 25 L N -0.573 120.695 121.223 0.075 0.000 2.585 25 L HA 0.313 4.650 4.340 -0.005 0.000 0.226 25 L C 1.164 178.096 176.870 0.102 0.000 1.113 25 L CA 0.370 55.259 54.840 0.083 0.000 0.876 25 L CB 0.117 42.225 42.059 0.083 0.000 1.072 25 L HN 0.396 nan 8.230 nan 0.000 0.468 26 G N -0.185 108.704 108.800 0.148 0.000 2.141 26 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.242 26 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.242 26 G C 0.267 175.253 174.900 0.143 0.000 0.982 26 G CA 0.230 45.421 45.100 0.151 0.000 0.662 26 G HN 0.299 nan 8.290 nan 0.000 0.527 27 S N 0.179 115.977 115.700 0.162 0.000 2.579 27 S HA 0.532 4.999 4.470 -0.005 0.000 0.275 27 S C 0.459 175.127 174.600 0.113 0.000 1.345 27 S CA 0.549 58.825 58.200 0.127 0.000 1.031 27 S CB 1.377 64.702 63.200 0.207 0.000 0.892 27 S HN 0.449 nan 8.310 nan 0.000 0.529 28 T N 3.050 117.582 114.554 -0.036 0.000 2.786 28 T HA 0.443 4.790 4.350 -0.005 0.000 0.283 28 T C -1.078 173.517 174.700 -0.174 0.000 0.992 28 T CA -0.297 61.806 62.100 0.004 0.000 0.954 28 T CB 0.246 69.119 68.868 0.009 0.000 0.934 28 T HN 0.444 nan 8.240 nan 0.000 0.440 29 F N 5.111 124.936 119.950 -0.208 0.000 2.403 29 F HA 0.650 5.173 4.527 -0.006 0.000 0.355 29 F C -1.212 174.501 175.800 -0.145 0.000 1.119 29 F CA -2.038 55.764 58.000 -0.330 0.000 1.007 29 F CB 0.330 39.065 39.000 -0.442 0.000 1.194 29 F HN 0.438 nan 8.300 nan 0.000 0.443 30 I N 7.472 127.886 120.570 -0.259 0.000 2.355 30 I HA 0.491 4.658 4.170 -0.005 0.000 0.288 30 I C -0.996 174.851 176.117 -0.450 0.000 0.999 30 I CA -0.891 60.223 61.300 -0.310 0.000 1.163 30 I CB 1.658 39.566 38.000 -0.154 0.000 1.316 30 I HN 0.436 nan 8.210 nan 0.000 0.454 31 V N 5.363 124.947 119.914 -0.551 0.000 3.007 31 V HA 0.606 4.723 4.120 -0.005 0.000 0.311 31 V C -0.702 175.182 176.094 -0.350 0.000 1.120 31 V CA -0.036 61.930 62.300 -0.558 0.000 0.980 31 V CB 2.798 34.006 31.823 -1.025 0.000 1.033 31 V HN 0.703 nan 8.190 nan 0.000 0.429 32 T N 5.121 119.516 114.554 -0.265 0.000 2.809 32 T HA 0.715 5.062 4.350 -0.005 0.000 0.284 32 T C -0.336 174.247 174.700 -0.195 0.000 0.992 32 T CA 0.075 62.056 62.100 -0.199 0.000 0.957 32 T CB 1.361 70.151 68.868 -0.129 0.000 0.942 32 T HN 1.136 nan 8.240 nan 0.000 0.439 33 A N 2.887 125.559 122.820 -0.245 0.000 2.252 33 A HA 0.735 5.052 4.320 -0.005 0.000 0.309 33 A C 0.795 178.338 177.584 -0.067 0.000 1.285 33 A CA -0.602 51.254 52.037 -0.302 0.000 0.900 33 A CB 0.146 18.714 19.000 -0.720 0.000 1.157 33 A HN 0.927 nan 8.150 nan 0.000 0.536 34 G N 0.460 109.324 108.800 0.108 0.000 2.507 34 G HA2 0.478 4.435 3.960 -0.005 0.000 0.271 34 G HA3 0.478 4.435 3.960 -0.005 0.000 0.271 34 G C 0.986 176.003 174.900 0.196 0.000 1.189 34 G CA 0.094 45.267 45.100 0.121 0.000 0.859 34 G HN 1.253 nan 8.290 nan 0.000 0.542 35 A N 0.419 123.298 122.820 0.099 0.000 2.121 35 A HA 0.001 4.318 4.320 -0.005 0.000 0.218 35 A C 1.775 179.375 177.584 0.026 0.000 1.154 35 A CA 1.843 53.927 52.037 0.079 0.000 0.679 35 A CB -0.207 18.816 19.000 0.039 0.000 0.795 35 A HN 0.610 nan 8.150 nan 0.000 0.458 36 D N -2.054 118.359 120.400 0.021 0.000 2.355 36 D HA 0.261 4.898 4.640 -0.005 0.000 0.218 36 D C 1.223 177.466 176.300 -0.096 0.000 1.004 36 D CA 0.933 54.918 54.000 -0.025 0.000 0.880 36 D CB -0.426 40.373 40.800 -0.003 0.000 0.911 36 D HN 0.686 nan 8.370 nan 0.000 0.528 37 G N -0.648 108.058 108.800 -0.156 0.000 2.179 37 G HA2 -0.086 3.871 3.960 -0.005 0.000 0.220 37 G HA3 -0.086 3.871 3.960 -0.005 0.000 0.220 37 G C 0.395 175.299 174.900 0.008 0.000 0.990 37 G CA -0.054 44.775 45.100 -0.451 0.000 0.646 37 G HN 0.754 nan 8.290 nan 0.000 0.517 38 A N 0.135 123.058 122.820 0.171 0.000 2.354 38 A HA 0.765 5.081 4.320 -0.005 0.000 0.269 38 A C -0.244 177.472 177.584 0.219 0.000 1.109 38 A CA 0.058 52.199 52.037 0.172 0.000 0.800 38 A CB 0.819 19.873 19.000 0.090 0.000 1.045 38 A HN 0.838 nan 8.150 nan 0.000 0.489 39 L N 2.207 123.520 121.223 0.151 0.000 2.341 39 L HA 0.689 5.026 4.340 -0.005 0.000 0.278 39 L C 0.490 177.372 176.870 0.020 0.000 1.005 39 L CA 0.367 55.238 54.840 0.051 0.000 0.818 39 L CB 1.792 43.899 42.059 0.079 0.000 1.259 39 L HN 0.925 nan 8.230 nan 0.000 0.418 40 T N 0.026 114.553 114.554 -0.046 0.000 2.916 40 T HA 0.976 5.323 4.350 -0.005 0.000 0.305 40 T C -0.290 174.353 174.700 -0.094 0.000 1.119 40 T CA -0.164 61.912 62.100 -0.041 0.000 1.008 40 T CB 2.193 71.044 68.868 -0.028 0.000 1.129 40 T HN 0.975 nan 8.240 nan 0.000 0.480 41 G N 0.970 109.730 108.800 -0.068 0.000 2.360 41 G HA2 0.566 4.523 3.960 -0.005 0.000 0.276 41 G HA3 0.566 4.523 3.960 -0.005 0.000 0.276 41 G C -0.858 174.025 174.900 -0.029 0.000 1.256 41 G CA -0.075 44.969 45.100 -0.093 0.000 0.890 41 G HN 1.676 nan 8.290 nan 0.000 0.486 42 T N -2.647 111.898 114.554 -0.016 0.000 2.909 42 T HA 0.694 5.041 4.350 -0.005 0.000 0.299 42 T C -1.641 173.146 174.700 0.145 0.000 1.073 42 T CA -0.597 61.537 62.100 0.057 0.000 0.999 42 T CB 2.398 71.277 68.868 0.018 0.000 1.098 42 T HN 1.054 nan 8.240 nan 0.000 0.477 43 Y N 0.759 121.120 120.300 0.101 0.000 2.409 43 Y HA 0.611 5.157 4.550 -0.006 0.000 0.343 43 Y C -0.308 175.768 175.900 0.294 0.000 0.973 43 Y CA -0.782 57.421 58.100 0.172 0.000 1.064 43 Y CB 1.916 40.442 38.460 0.109 0.000 1.207 43 Y HN 0.963 nan 8.280 nan 0.000 0.452 44 E N 3.861 124.136 120.200 0.125 0.000 2.244 44 E HA 0.324 4.671 4.350 -0.005 0.000 0.260 44 E C -1.500 175.243 176.600 0.238 0.000 0.884 44 E CA -0.549 56.023 56.400 0.287 0.000 0.777 44 E CB 1.293 31.080 29.700 0.145 0.000 1.197 44 E HN 0.533 nan 8.360 nan 0.000 0.416 45 S N 3.379 119.378 115.700 0.500 0.000 2.513 45 S HA 0.565 5.032 4.470 -0.005 0.000 0.276 45 S C 0.371 175.089 174.600 0.198 0.000 1.254 45 S CA -0.055 58.374 58.200 0.382 0.000 1.053 45 S CB 0.751 64.144 63.200 0.322 0.000 0.958 45 S HN 0.659 nan 8.310 nan 0.000 0.491 53 R N 0.587 121.016 120.500 -0.117 0.000 2.486 53 R HA 0.752 5.089 4.340 -0.005 0.000 0.286 53 R C -1.733 174.384 176.300 -0.304 0.000 0.999 53 R CA -0.282 55.794 56.100 -0.038 0.000 0.993 53 R CB 0.930 31.204 30.300 -0.043 0.000 1.084 53 R HN 0.477 nan 8.270 nan 0.000 0.487 54 Y N -0.312 120.044 120.300 0.095 0.000 2.512 54 Y HA 0.256 4.803 4.550 -0.004 0.000 0.348 54 Y C 0.064 175.962 175.900 -0.004 0.000 0.990 54 Y CA -0.968 57.144 58.100 0.020 0.000 1.033 54 Y CB 1.627 40.051 38.460 -0.059 0.000 1.259 54 Y HN 0.177 nan 8.280 nan 0.000 0.461 55 V N 4.456 124.432 119.914 0.103 0.000 2.637 55 V HA 0.208 4.325 4.120 -0.005 0.000 0.296 55 V C -0.196 175.933 176.094 0.059 0.000 1.046 55 V CA -0.143 62.190 62.300 0.055 0.000 1.066 55 V CB 0.434 32.272 31.823 0.026 0.000 0.968 55 V HN 0.578 nan 8.190 nan 0.000 0.483 56 L N 3.254 124.518 121.223 0.069 0.000 2.341 56 L HA 1.012 5.349 4.340 -0.005 0.000 0.267 56 L C -0.406 176.518 176.870 0.091 0.000 1.009 56 L CA -0.159 54.745 54.840 0.107 0.000 0.819 56 L CB 2.339 44.493 42.059 0.158 0.000 1.323 56 L HN 0.502 nan 8.230 nan 0.000 0.425 57 T N 0.169 114.808 114.554 0.141 0.000 2.923 57 T HA 0.877 5.224 4.350 -0.005 0.000 0.311 57 T C -0.535 174.281 174.700 0.193 0.000 1.183 57 T CA 0.092 62.264 62.100 0.120 0.000 1.020 57 T CB 1.605 70.518 68.868 0.074 0.000 1.165 57 T HN 1.300 nan 8.240 nan 0.000 0.482 58 G N 2.298 111.207 108.800 0.182 0.000 2.650 58 G HA2 0.728 4.685 3.960 -0.005 0.000 0.310 58 G HA3 0.728 4.685 3.960 -0.005 0.000 0.310 58 G C -1.992 173.023 174.900 0.190 0.000 1.270 58 G CA -0.713 44.526 45.100 0.232 0.000 0.810 58 G HN 0.681 nan 8.290 nan 0.000 0.493 59 R N -1.177 119.454 120.500 0.218 0.000 2.740 59 R HA 0.596 4.932 4.340 -0.005 0.000 0.273 59 R C -1.709 174.757 176.300 0.277 0.000 0.998 59 R CA -0.649 55.567 56.100 0.193 0.000 0.900 59 R CB 1.726 32.084 30.300 0.097 0.000 1.223 59 R HN 0.910 nan 8.270 nan 0.000 0.466 60 Y N -2.166 118.166 120.300 0.053 0.000 2.597 60 Y HA 0.431 4.978 4.550 -0.005 0.000 0.340 60 Y C -0.917 175.005 175.900 0.035 0.000 1.097 60 Y CA -1.572 56.559 58.100 0.051 0.000 1.037 60 Y CB 1.093 39.570 38.460 0.028 0.000 1.305 60 Y HN 0.431 nan 8.280 nan 0.000 0.463 61 D N 1.495 121.857 120.400 -0.063 0.000 2.344 61 D HA 0.133 4.770 4.640 -0.005 0.000 0.253 61 D C 0.674 176.840 176.300 -0.223 0.000 1.255 61 D CA 0.510 54.431 54.000 -0.132 0.000 0.894 61 D CB 0.926 41.737 40.800 0.018 0.000 1.067 61 D HN 0.687 nan 8.370 nan 0.000 0.492 62 S N 2.314 117.757 115.700 -0.428 0.000 2.603 62 S HA 0.205 4.672 4.470 -0.005 0.000 0.220 62 S C 0.865 175.432 174.600 -0.055 0.000 0.967 62 S CA -0.089 57.928 58.200 -0.306 0.000 0.920 62 S CB 0.320 63.303 63.200 -0.363 0.000 0.773 62 S HN 0.459 nan 8.310 nan 0.000 0.529 63 A N 2.542 125.339 122.820 -0.038 0.000 3.370 63 A HA 0.556 4.873 4.320 -0.005 0.000 0.295 63 A C -2.565 175.034 177.584 0.026 0.000 1.030 63 A CA -1.260 50.780 52.037 0.005 0.000 0.883 63 A CB 0.363 19.357 19.000 -0.010 0.000 1.191 63 A HN 0.366 nan 8.150 nan 0.000 0.507 64 P HA 0.401 nan 4.420 nan 0.000 0.272 64 P C 0.433 177.768 177.300 0.059 0.000 1.240 64 P CA 0.027 63.170 63.100 0.072 0.000 0.791 64 P CB 0.831 32.602 31.700 0.118 0.000 0.978 65 A N 1.184 124.037 122.820 0.055 0.000 2.448 65 A HA 0.286 4.603 4.320 -0.005 0.000 0.239 65 A C 1.157 178.772 177.584 0.051 0.000 1.080 65 A CA 0.551 52.615 52.037 0.045 0.000 0.779 65 A CB -0.638 18.386 19.000 0.040 0.000 1.026 65 A HN 0.651 nan 8.150 nan 0.000 0.499 66 T N -1.980 112.599 114.554 0.042 0.000 3.129 66 T HA 0.155 4.502 4.350 -0.005 0.000 0.267 66 T C 0.185 174.906 174.700 0.036 0.000 1.018 66 T CA 0.461 62.587 62.100 0.042 0.000 0.903 66 T CB -0.105 68.786 68.868 0.037 0.000 1.067 66 T HN 0.703 nan 8.240 nan 0.000 0.549 67 D N 1.227 121.647 120.400 0.033 0.000 2.319 67 D HA 0.255 4.892 4.640 -0.005 0.000 0.230 67 D C 1.617 177.934 176.300 0.027 0.000 1.094 67 D CA 0.289 54.306 54.000 0.027 0.000 0.856 67 D CB -0.603 40.211 40.800 0.024 0.000 0.915 67 D HN 0.508 nan 8.370 nan 0.000 0.517 68 G N -0.552 108.268 108.800 0.032 0.000 2.176 68 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.232 68 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.232 68 G C 0.408 175.326 174.900 0.030 0.000 0.986 68 G CA 0.132 45.249 45.100 0.029 0.000 0.643 68 G HN 0.417 nan 8.290 nan 0.000 0.522 69 S N 0.571 116.294 115.700 0.037 0.000 2.584 69 S HA 0.551 5.018 4.470 -0.005 0.000 0.270 69 S C 1.180 175.813 174.600 0.056 0.000 1.346 69 S CA 0.205 58.430 58.200 0.041 0.000 1.018 69 S CB 1.218 64.444 63.200 0.043 0.000 0.899 69 S HN 1.222 nan 8.310 nan 0.000 0.542 70 G N 0.668 109.502 108.800 0.057 0.000 2.621 70 G HA2 0.422 4.379 3.960 -0.005 0.000 0.271 70 G HA3 0.422 4.379 3.960 -0.005 0.000 0.271 70 G C -0.687 174.293 174.900 0.134 0.000 1.236 70 G CA -0.511 44.637 45.100 0.081 0.000 0.958 70 G HN 0.581 nan 8.290 nan 0.000 0.512 71 T N 0.824 115.506 114.554 0.213 0.000 2.743 71 T HA 0.542 4.889 4.350 -0.005 0.000 0.292 71 T C 0.579 175.410 174.700 0.218 0.000 0.972 71 T CA -0.023 62.221 62.100 0.240 0.000 0.967 71 T CB 1.076 70.153 68.868 0.348 0.000 0.926 71 T HN 0.801 nan 8.240 nan 0.000 0.459 72 A N 4.593 127.512 122.820 0.164 0.000 2.477 72 A HA 0.684 5.001 4.320 -0.005 0.000 0.246 72 A C 0.148 177.844 177.584 0.187 0.000 1.078 72 A CA -0.365 51.760 52.037 0.147 0.000 0.770 72 A CB -0.200 18.860 19.000 0.100 0.000 1.011 72 A HN 0.970 nan 8.150 nan 0.000 0.494 73 L N -0.330 121.010 121.223 0.196 0.000 2.720 73 L HA 1.020 5.357 4.340 -0.005 0.000 0.261 73 L C -0.324 176.683 176.870 0.229 0.000 1.046 73 L CA -0.578 54.410 54.840 0.247 0.000 0.886 73 L CB 1.761 43.997 42.059 0.296 0.000 1.493 73 L HN 1.087 nan 8.230 nan 0.000 0.407 74 G N -0.215 108.753 108.800 0.281 0.000 2.703 74 G HA2 0.641 4.598 3.960 -0.005 0.000 0.294 74 G HA3 0.641 4.598 3.960 -0.005 0.000 0.294 74 G C -2.501 172.623 174.900 0.374 0.000 1.451 74 G CA -0.239 44.991 45.100 0.217 0.000 0.869 74 G HN 1.296 nan 8.290 nan 0.000 0.516 75 W N -0.294 121.070 121.300 0.106 0.000 3.074 75 W HA 0.786 5.443 4.660 -0.006 0.000 0.332 75 W C -1.153 175.454 176.519 0.147 0.000 1.253 75 W CA -1.254 56.142 57.345 0.086 0.000 1.180 75 W CB 1.024 30.498 29.460 0.024 0.000 1.445 75 W HN 0.597 nan 8.180 nan 0.000 0.573 76 T N 2.007 116.722 114.554 0.269 0.000 2.841 76 T HA 0.599 4.946 4.350 -0.005 0.000 0.283 76 T C -1.308 173.467 174.700 0.125 0.000 1.000 76 T CA -0.633 61.536 62.100 0.115 0.000 0.977 76 T CB 1.774 70.663 68.868 0.035 0.000 0.979 76 T HN 0.429 nan 8.240 nan 0.000 0.446 77 V N 2.390 122.279 119.914 -0.042 0.000 2.409 77 V HA 0.716 4.833 4.120 -0.005 0.000 0.291 77 V C 0.106 175.851 176.094 -0.582 0.000 1.020 77 V CA -0.949 61.124 62.300 -0.378 0.000 0.848 77 V CB 1.412 32.754 31.823 -0.802 0.000 0.990 77 V HN 1.102 nan 8.190 nan 0.000 0.430 78 A N 4.248 126.831 122.820 -0.395 0.000 2.289 78 A HA 0.526 4.843 4.320 -0.005 0.000 0.298 78 A C -0.473 176.895 177.584 -0.360 0.000 1.208 78 A CA -0.455 51.413 52.037 -0.283 0.000 0.845 78 A CB 0.158 19.114 19.000 -0.074 0.000 1.125 78 A HN 0.944 nan 8.150 nan 0.000 0.517 79 W N 2.707 123.934 121.300 -0.120 0.000 1.564 79 W HA 0.294 4.950 4.660 -0.007 0.000 0.448 79 W C 0.838 177.360 176.519 0.004 0.000 0.601 79 W CA 0.061 57.217 57.345 -0.315 0.000 2.326 79 W CB 0.090 29.325 29.460 -0.375 0.000 1.355 79 W HN 0.630 nan 8.180 nan 0.000 0.382 80 K N 2.638 123.245 120.400 0.344 0.000 2.471 80 K HA 0.285 4.602 4.320 -0.005 0.000 0.252 80 K C -0.421 176.373 176.600 0.323 0.000 0.938 80 K CA -0.551 55.928 56.287 0.321 0.000 0.796 80 K CB 0.939 33.529 32.500 0.150 0.000 1.161 80 K HN 0.155 nan 8.250 nan 0.000 0.425 81 N N 1.359 120.168 118.700 0.183 0.000 3.343 81 N HA 0.088 4.825 4.740 -0.005 0.000 0.330 81 N C 0.156 175.657 175.510 -0.015 0.000 1.560 81 N CA -0.772 52.245 53.050 -0.056 0.000 0.752 81 N CB 0.036 38.285 38.487 -0.397 0.000 1.863 81 N HN 0.613 nan 8.380 nan 0.000 0.636 82 N N -1.649 116.994 118.700 -0.095 0.000 2.289 82 N HA -0.138 4.599 4.740 -0.005 0.000 0.184 82 N C -0.033 175.646 175.510 0.282 0.000 1.016 82 N CA 1.166 54.233 53.050 0.029 0.000 0.872 82 N CB 0.011 38.447 38.487 -0.086 0.000 0.973 82 N HN 0.443 nan 8.380 nan 0.000 0.433 83 Y N 0.159 120.446 120.300 -0.021 0.000 2.507 83 Y HA 0.313 4.864 4.550 0.001 0.000 0.263 83 Y C 0.510 176.425 175.900 0.024 0.000 1.093 83 Y CA 0.137 58.235 58.100 -0.003 0.000 1.285 83 Y CB 0.472 38.923 38.460 -0.016 0.000 1.115 83 Y HN 0.001 nan 8.280 nan 0.000 0.533 84 R N -0.170 120.453 120.500 0.206 0.000 2.710 84 R HA 0.480 4.817 4.340 -0.005 0.000 0.270 84 R C -1.588 174.817 176.300 0.174 0.000 1.021 84 R CA -0.902 55.302 56.100 0.173 0.000 0.889 84 R CB 1.532 31.957 30.300 0.208 0.000 1.243 84 R HN -0.180 nan 8.270 nan 0.000 0.464 85 N N 0.175 118.910 118.700 0.058 0.000 2.572 85 N HA 0.273 5.010 4.740 -0.005 0.000 0.287 85 N C -0.966 174.392 175.510 -0.253 0.000 1.136 85 N CA -0.271 52.733 53.050 -0.076 0.000 0.900 85 N CB 2.169 40.540 38.487 -0.192 0.000 1.484 85 N HN 0.777 nan 8.380 nan 0.000 0.526 86 A N 2.196 124.956 122.820 -0.099 0.000 2.251 86 A HA 0.151 4.467 4.320 -0.005 0.000 0.209 86 A C 0.007 177.581 177.584 -0.016 0.000 1.187 86 A CA 0.096 52.084 52.037 -0.082 0.000 0.823 86 A CB -0.554 18.405 19.000 -0.068 0.000 0.846 86 A HN 0.779 nan 8.150 nan 0.000 0.486 87 H N 0.472 119.594 119.070 0.088 0.000 2.591 87 H HA -0.145 4.409 4.556 -0.004 0.000 0.325 87 H C 0.152 175.515 175.328 0.057 0.000 1.096 87 H CA 0.957 57.044 56.048 0.065 0.000 1.108 87 H CB -1.907 27.877 29.762 0.037 0.000 1.590 87 H HN 0.893 nan 8.280 nan 0.000 0.399 88 S N -1.501 114.307 115.700 0.180 0.000 2.595 88 S HA 0.870 5.337 4.470 -0.005 0.000 0.270 88 S C -1.051 173.696 174.600 0.245 0.000 1.145 88 S CA -0.472 57.828 58.200 0.167 0.000 0.825 88 S CB 2.715 65.977 63.200 0.102 0.000 1.107 88 S HN 1.051 nan 8.310 nan 0.000 0.461 89 A N 0.862 123.787 122.820 0.175 0.000 2.488 89 A HA 0.826 5.143 4.320 -0.005 0.000 0.298 89 A C -0.538 177.055 177.584 0.015 0.000 1.044 89 A CA -0.688 51.374 52.037 0.043 0.000 0.693 89 A CB 1.719 20.697 19.000 -0.037 0.000 1.272 89 A HN 0.891 nan 8.150 nan 0.000 0.402 90 T N 2.082 116.582 114.554 -0.090 0.000 2.859 90 T HA 0.704 5.051 4.350 -0.005 0.000 0.281 90 T C 0.062 174.479 174.700 -0.472 0.000 1.005 90 T CA -0.048 61.845 62.100 -0.346 0.000 1.025 90 T CB 1.328 69.778 68.868 -0.697 0.000 0.977 90 T HN 1.007 nan 8.240 nan 0.000 0.458 91 T N 0.211 114.482 114.554 -0.472 0.000 2.807 91 T HA 0.570 4.917 4.350 -0.005 0.000 0.279 91 T C -0.949 173.441 174.700 -0.517 0.000 0.993 91 T CA -0.892 60.986 62.100 -0.368 0.000 0.970 91 T CB 1.042 69.802 68.868 -0.179 0.000 0.950 91 T HN 0.549 nan 8.240 nan 0.000 0.441 92 W N 2.094 122.996 121.300 -0.663 0.000 2.429 92 W HA 0.551 5.207 4.660 -0.006 0.000 0.314 92 W C 0.174 176.378 176.519 -0.524 0.000 1.062 92 W CA -0.837 56.080 57.345 -0.712 0.000 1.211 92 W CB 2.019 30.543 29.460 -1.561 0.000 1.305 92 W HN 0.698 nan 8.180 nan 0.000 0.476 93 S N 2.245 117.902 115.700 -0.071 0.000 2.478 93 S HA 0.872 5.339 4.470 -0.005 0.000 0.312 93 S C -0.036 174.592 174.600 0.048 0.000 1.094 93 S CA -0.029 58.164 58.200 -0.013 0.000 1.081 93 S CB 1.286 64.477 63.200 -0.016 0.000 1.007 93 S HN 0.735 nan 8.310 nan 0.000 0.475 94 G N 2.823 111.678 108.800 0.091 0.000 2.500 94 G HA2 0.529 4.486 3.960 -0.005 0.000 0.299 94 G HA3 0.529 4.486 3.960 -0.005 0.000 0.299 94 G C -2.154 172.833 174.900 0.144 0.000 1.242 94 G CA -0.716 44.459 45.100 0.124 0.000 0.859 94 G HN 0.839 nan 8.290 nan 0.000 0.481 95 Q N -1.161 118.732 119.800 0.154 0.000 2.379 95 Q HA 0.581 4.918 4.340 -0.005 0.000 0.278 95 Q C -1.887 174.222 176.000 0.182 0.000 1.068 95 Q CA -1.043 54.859 55.803 0.165 0.000 0.816 95 Q CB 2.732 31.543 28.738 0.121 0.000 1.387 95 Q HN 0.699 nan 8.270 nan 0.000 0.413 96 Y N 1.606 121.946 120.300 0.068 0.000 2.316 96 Y HA 0.481 5.028 4.550 -0.005 0.000 0.331 96 Y C -1.263 174.684 175.900 0.079 0.000 1.083 96 Y CA -0.442 57.683 58.100 0.042 0.000 1.206 96 Y CB 1.210 39.681 38.460 0.018 0.000 1.195 96 Y HN 0.476 nan 8.280 nan 0.000 0.497 97 V N 7.590 127.189 119.914 -0.524 0.000 2.325 97 V HA 0.471 4.588 4.120 -0.005 0.000 0.280 97 V C 0.632 176.304 176.094 -0.703 0.000 1.016 97 V CA -0.481 61.549 62.300 -0.450 0.000 0.818 97 V CB 0.688 32.416 31.823 -0.158 0.000 1.019 97 V HN 1.069 nan 8.190 nan 0.000 0.434 98 G N 2.511 110.869 108.800 -0.738 0.000 2.616 98 G HA2 0.742 4.699 3.960 -0.005 0.000 0.268 98 G HA3 0.742 4.699 3.960 -0.005 0.000 0.268 98 G C 0.238 175.073 174.900 -0.109 0.000 1.213 98 G CA 0.328 45.208 45.100 -0.366 0.000 0.926 98 G HN 1.368 nan 8.290 nan 0.000 0.523 99 G N -1.929 106.865 108.800 -0.010 0.000 2.350 99 G HA2 0.505 4.462 3.960 -0.005 0.000 0.282 99 G HA3 0.505 4.462 3.960 -0.005 0.000 0.282 99 G C 0.851 175.761 174.900 0.016 0.000 1.314 99 G CA 0.457 45.559 45.100 0.003 0.000 0.915 99 G HN 1.492 nan 8.290 nan 0.000 0.499 100 A N -0.468 122.359 122.820 0.013 0.000 1.917 100 A HA 0.186 4.503 4.320 -0.005 0.000 0.219 100 A C 1.256 178.847 177.584 0.012 0.000 1.182 100 A CA 2.636 54.681 52.037 0.012 0.000 0.633 100 A CB -0.312 18.695 19.000 0.011 0.000 0.819 100 A HN 1.010 nan 8.150 nan 0.000 0.448 101 E N -0.575 119.635 120.200 0.016 0.000 2.489 101 E HA 0.551 4.898 4.350 -0.005 0.000 0.232 101 E C -0.336 176.290 176.600 0.043 0.000 0.990 101 E CA -0.205 56.209 56.400 0.024 0.000 0.768 101 E CB 0.675 30.392 29.700 0.029 0.000 1.270 101 E HN 0.510 nan 8.360 nan 0.000 0.423 102 A N 4.091 126.949 122.820 0.062 0.000 2.520 102 A HA 0.378 4.695 4.320 -0.005 0.000 0.235 102 A C -0.095 177.660 177.584 0.286 0.000 1.065 102 A CA 0.055 52.170 52.037 0.131 0.000 0.764 102 A CB 0.416 19.582 19.000 0.276 0.000 1.002 102 A HN 0.557 nan 8.150 nan 0.000 0.502 103 R N 0.644 121.279 120.500 0.227 0.000 2.698 103 R HA 0.550 4.887 4.340 -0.005 0.000 0.275 103 R C -1.584 174.802 176.300 0.143 0.000 1.001 103 R CA -0.502 55.759 56.100 0.269 0.000 0.896 103 R CB 1.733 32.109 30.300 0.126 0.000 1.218 103 R HN 0.695 nan 8.270 nan 0.000 0.462 104 I N 2.636 123.289 120.570 0.139 0.000 2.411 104 I HA 0.284 4.451 4.170 -0.005 0.000 0.284 104 I C -0.485 175.800 176.117 0.280 0.000 1.012 104 I CA -0.756 60.602 61.300 0.097 0.000 1.119 104 I CB 1.614 39.529 38.000 -0.143 0.000 1.261 104 I HN 0.180 nan 8.210 nan 0.000 0.448 105 N N 5.045 123.874 118.700 0.214 0.000 2.425 105 N HA 0.470 5.206 4.740 -0.005 0.000 0.268 105 N C -0.361 175.289 175.510 0.233 0.000 0.991 105 N CA -0.262 52.915 53.050 0.212 0.000 0.931 105 N CB 2.060 40.625 38.487 0.130 0.000 1.130 105 N HN 0.650 nan 8.380 nan 0.000 0.493 106 T N -1.075 113.655 114.554 0.293 0.000 2.906 106 T HA 0.509 4.856 4.350 -0.005 0.000 0.295 106 T C -0.644 174.192 174.700 0.227 0.000 1.075 106 T CA -0.887 61.386 62.100 0.287 0.000 1.005 106 T CB 2.056 71.203 68.868 0.465 0.000 1.136 106 T HN 0.276 nan 8.240 nan 0.000 0.498 107 Q N 1.022 120.893 119.800 0.118 0.000 2.345 107 Q HA 0.577 4.914 4.340 -0.005 0.000 0.268 107 Q C -1.086 174.887 176.000 -0.046 0.000 1.054 107 Q CA -0.983 54.801 55.803 -0.031 0.000 0.835 107 Q CB 2.482 31.171 28.738 -0.083 0.000 1.339 107 Q HN 0.848 nan 8.270 nan 0.000 0.447 108 W N 1.675 122.855 121.300 -0.200 0.000 3.031 108 W HA 0.723 5.381 4.660 -0.003 0.000 0.337 108 W C -2.136 174.178 176.519 -0.342 0.000 1.187 108 W CA -1.046 56.028 57.345 -0.452 0.000 1.166 108 W CB 0.756 29.668 29.460 -0.913 0.000 1.437 108 W HN 0.432 nan 8.180 nan 0.000 0.551 109 L N 3.771 125.021 121.223 0.045 0.000 2.376 109 L HA 0.390 4.727 4.340 -0.005 0.000 0.275 109 L C -0.886 176.018 176.870 0.056 0.000 0.987 109 L CA -0.984 53.882 54.840 0.044 0.000 0.828 109 L CB 1.845 43.871 42.059 -0.055 0.000 1.249 109 L HN 0.292 nan 8.230 nan 0.000 0.409 110 L N 3.272 124.586 121.223 0.151 0.000 2.295 110 L HA 0.558 4.894 4.340 -0.005 0.000 0.281 110 L C -0.408 176.464 176.870 0.003 0.000 1.018 110 L CA 0.257 55.105 54.840 0.014 0.000 0.841 110 L CB 1.447 43.474 42.059 -0.053 0.000 1.218 110 L HN 0.450 nan 8.230 nan 0.000 0.424 111 T N 3.408 117.955 114.554 -0.011 0.000 2.767 111 T HA 0.516 4.863 4.350 -0.005 0.000 0.284 111 T C 0.051 174.750 174.700 -0.002 0.000 0.973 111 T CA -0.311 61.780 62.100 -0.015 0.000 0.996 111 T CB 0.911 69.769 68.868 -0.017 0.000 0.927 111 T HN 0.672 nan 8.240 nan 0.000 0.456 112 S N 1.770 117.458 115.700 -0.021 0.000 2.578 112 S HA 0.611 5.078 4.470 -0.005 0.000 0.283 112 S C 0.856 175.456 174.600 -0.000 0.000 1.195 112 S CA -0.898 57.301 58.200 -0.002 0.000 1.050 112 S CB 1.255 64.437 63.200 -0.029 0.000 1.012 112 S HN 0.889 nan 8.310 nan 0.000 0.511 113 G N 1.858 110.676 108.800 0.032 0.000 2.365 113 G HA2 0.449 4.406 3.960 -0.005 0.000 0.249 113 G HA3 0.449 4.406 3.960 -0.005 0.000 0.249 113 G C 0.077 174.966 174.900 -0.019 0.000 1.288 113 G CA -0.214 44.890 45.100 0.006 0.000 0.887 113 G HN 0.711 nan 8.290 nan 0.000 0.524 114 T N -1.012 113.522 114.554 -0.034 0.000 2.883 114 T HA 0.722 5.069 4.350 -0.005 0.000 0.296 114 T C 0.454 175.135 174.700 -0.032 0.000 1.117 114 T CA -0.233 61.840 62.100 -0.045 0.000 1.006 114 T CB 1.503 70.329 68.868 -0.071 0.000 1.191 114 T HN 0.774 nan 8.240 nan 0.000 0.508 115 T N -0.104 114.435 114.554 -0.025 0.000 2.813 115 T HA 0.296 4.643 4.350 -0.005 0.000 0.297 115 T C 1.191 175.894 174.700 0.005 0.000 1.036 115 T CA -0.659 61.436 62.100 -0.008 0.000 1.044 115 T CB 0.479 69.348 68.868 0.001 0.000 0.993 115 T HN 0.682 nan 8.240 nan 0.000 0.535 116 E N 0.867 121.076 120.200 0.017 0.000 2.118 116 E HA -0.156 4.190 4.350 -0.005 0.000 0.195 116 E C 2.438 179.077 176.600 0.064 0.000 0.992 116 E CA 1.322 57.742 56.400 0.033 0.000 0.804 116 E CB -0.635 29.083 29.700 0.029 0.000 0.741 116 E HN 0.844 nan 8.360 nan 0.000 0.458 117 A N 1.790 124.649 122.820 0.065 0.000 2.019 117 A HA -0.144 4.173 4.320 -0.005 0.000 0.219 117 A C 1.660 179.348 177.584 0.173 0.000 1.164 117 A CA 1.147 53.248 52.037 0.108 0.000 0.644 117 A CB -0.137 18.912 19.000 0.082 0.000 0.805 117 A HN 0.109 nan 8.150 nan 0.000 0.449 118 N N -0.741 118.004 118.700 0.075 0.000 2.203 118 N HA 0.245 4.981 4.740 -0.005 0.000 0.207 118 N C 1.332 176.739 175.510 -0.171 0.000 1.130 118 N CA 0.736 53.762 53.050 -0.040 0.000 0.861 118 N CB 0.309 38.743 38.487 -0.088 0.000 1.005 118 N HN 0.413 nan 8.380 nan 0.000 0.507 119 A N 1.279 124.089 122.820 -0.017 0.000 2.019 119 A HA -0.124 4.193 4.320 -0.005 0.000 0.219 119 A C 1.904 179.474 177.584 -0.024 0.000 1.164 119 A CA 0.725 52.746 52.037 -0.027 0.000 0.644 119 A CB -0.898 18.122 19.000 0.033 0.000 0.805 119 A HN 0.628 nan 8.150 nan 0.000 0.449 120 W N 1.160 122.456 121.300 -0.007 0.000 2.421 120 W HA -0.095 4.563 4.660 -0.004 0.000 0.270 120 W C 0.622 177.135 176.519 -0.009 0.000 1.233 120 W CA 1.198 58.537 57.345 -0.009 0.000 1.226 120 W CB -0.451 29.003 29.460 -0.009 0.000 1.121 120 W HN 0.497 nan 8.180 nan 0.000 0.579 121 K N 1.104 120.924 120.400 -0.967 0.000 2.726 121 K HA 0.264 4.580 4.320 -0.005 0.000 0.209 121 K C 1.219 177.535 176.600 -0.474 0.000 1.082 121 K CA 0.527 56.251 56.287 -0.938 0.000 1.081 121 K CB 0.063 31.562 32.500 -1.668 0.000 0.830 121 K HN -0.043 nan 8.250 nan 0.000 0.470 122 S N -0.391 115.135 115.700 -0.291 0.000 2.496 122 S HA -0.010 4.456 4.470 -0.005 0.000 0.224 122 S C 0.489 175.021 174.600 -0.113 0.000 0.996 122 S CA 0.109 58.206 58.200 -0.171 0.000 0.927 122 S CB -0.152 62.983 63.200 -0.108 0.000 0.774 122 S HN 0.211 nan 8.310 nan 0.000 0.524 123 T N 2.543 117.037 114.554 -0.101 0.000 2.809 123 T HA 0.578 4.925 4.350 -0.005 0.000 0.284 123 T C -0.636 174.040 174.700 -0.041 0.000 0.992 123 T CA -0.595 61.473 62.100 -0.054 0.000 0.957 123 T CB 1.448 70.291 68.868 -0.040 0.000 0.942 123 T HN 0.184 nan 8.240 nan 0.000 0.439 124 L N 2.874 124.103 121.223 0.010 0.000 2.357 124 L HA 0.749 5.086 4.340 -0.005 0.000 0.273 124 L C -0.010 176.856 176.870 -0.007 0.000 1.080 124 L CA -0.899 53.969 54.840 0.047 0.000 0.803 124 L CB 1.384 43.551 42.059 0.179 0.000 1.174 124 L HN 0.329 nan 8.230 nan 0.000 0.443 125 V N 1.727 121.499 119.914 -0.237 0.000 2.680 125 V HA 0.981 5.098 4.120 -0.005 0.000 0.309 125 V C -0.078 175.372 176.094 -1.074 0.000 1.052 125 V CA 0.167 62.137 62.300 -0.550 0.000 0.908 125 V CB 1.722 33.353 31.823 -0.320 0.000 1.001 125 V HN 0.871 nan 8.190 nan 0.000 0.431 126 G N 3.950 111.662 108.800 -1.814 0.000 2.634 126 G HA2 0.664 4.621 3.960 -0.005 0.000 0.309 126 G HA3 0.664 4.621 3.960 -0.005 0.000 0.309 126 G C -1.608 172.572 174.900 -1.199 0.000 1.299 126 G CA -0.242 43.884 45.100 -1.623 0.000 0.798 126 G HN 1.456 nan 8.290 nan 0.000 0.490 127 H N -1.265 117.444 119.070 -0.601 0.000 2.947 127 H HA 0.730 5.283 4.556 -0.004 0.000 0.354 127 H C -1.993 173.460 175.328 0.207 0.000 1.085 127 H CA -0.970 54.983 56.048 -0.157 0.000 1.253 127 H CB 2.402 32.096 29.762 -0.114 0.000 1.757 127 H HN 0.277 nan 8.280 nan 0.000 0.523 128 D N 2.278 122.928 120.400 0.418 0.000 2.481 128 D HA 0.384 5.021 4.640 -0.005 0.000 0.244 128 D C -0.525 175.867 176.300 0.153 0.000 1.057 128 D CA -0.508 53.648 54.000 0.260 0.000 0.848 128 D CB 2.354 43.351 40.800 0.327 0.000 1.388 128 D HN 0.614 nan 8.370 nan 0.000 0.475 129 T N 1.718 116.247 114.554 -0.042 0.000 2.792 129 T HA 0.487 4.834 4.350 -0.005 0.000 0.280 129 T C -0.514 174.107 174.700 -0.133 0.000 0.990 129 T CA -0.454 61.669 62.100 0.039 0.000 0.960 129 T CB 0.324 69.236 68.868 0.073 0.000 0.939 129 T HN 0.058 nan 8.240 nan 0.000 0.439 130 F N 1.675 121.721 119.950 0.160 0.000 2.450 130 F HA 0.547 5.070 4.527 -0.006 0.000 0.332 130 F C 0.976 176.951 175.800 0.293 0.000 1.093 130 F CA -0.735 57.386 58.000 0.200 0.000 1.003 130 F CB 1.797 40.942 39.000 0.242 0.000 1.151 130 F HN 0.353 nan 8.300 nan 0.000 0.474 131 T N 2.380 117.090 114.554 0.260 0.000 2.856 131 T HA 0.349 4.696 4.350 -0.005 0.000 0.283 131 T C -0.250 174.431 174.700 -0.031 0.000 1.008 131 T CA -0.976 61.147 62.100 0.039 0.000 0.997 131 T CB 1.945 70.565 68.868 -0.414 0.000 0.992 131 T HN 0.452 nan 8.240 nan 0.000 0.454 132 K N 0.000 120.197 120.400 -0.338 0.000 2.780 132 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 132 K CA 0.000 55.807 56.287 -0.801 0.000 0.838 132 K CB 0.000 31.772 32.500 -1.213 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543