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 1vor_1_U DATA FIRST_RESID 2 DATA SEQUENCE SHYDILQAPV ISEKAYSAME RGVYSFWVSP KATKTEIKDA IQQAFGVRVI DATA SEQUENCE GISTMNVPGK RKRVGRFIGQ RNDRKKAIVR LAEGQSIEAL AGQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.510 174.600 -0.150 0.000 1.055 2 S CA 0.000 58.132 58.200 -0.114 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 3 H N -0.528 118.580 119.070 0.063 0.000 2.562 3 H HA 0.289 4.845 4.556 -0.000 0.000 0.267 3 H C -0.607 174.807 175.328 0.143 0.000 0.959 3 H CA 0.879 56.977 56.048 0.083 0.000 1.204 3 H CB 0.413 30.222 29.762 0.078 0.000 1.430 3 H HN 0.472 nan 8.280 nan 0.000 0.545 4 Y N 0.692 121.040 120.300 0.079 0.000 2.287 4 Y HA 0.321 4.871 4.550 -0.000 0.000 0.325 4 Y C -1.394 174.501 175.900 -0.009 0.000 1.139 4 Y CA -0.717 57.396 58.100 0.022 0.000 1.167 4 Y CB 1.113 39.580 38.460 0.011 0.000 1.158 4 Y HN -0.108 nan 8.280 nan 0.000 0.434 5 D N 6.087 126.226 120.400 -0.435 0.000 4.559 5 D HA 0.145 4.785 4.640 -0.000 0.000 0.212 5 D C -0.701 175.430 176.300 -0.282 0.000 1.399 5 D CA 0.263 54.033 54.000 -0.383 0.000 0.822 5 D CB -0.175 40.527 40.800 -0.163 0.000 1.402 5 D HN 0.458 nan 8.370 nan 0.000 0.901 6 I N -0.428 119.940 120.570 -0.338 0.000 4.886 6 I HA 0.145 4.315 4.170 -0.000 0.000 0.312 6 I C 0.832 176.800 176.117 -0.248 0.000 1.161 6 I CA 0.085 61.263 61.300 -0.203 0.000 1.393 6 I CB -0.481 37.451 38.000 -0.113 0.000 1.647 6 I HN 0.100 nan 8.210 nan 0.000 0.496 7 L N 3.471 124.492 121.223 -0.336 0.000 2.578 7 L HA 0.003 4.343 4.340 -0.000 0.000 0.279 7 L C 0.067 176.761 176.870 -0.293 0.000 1.227 7 L CA 1.025 55.675 54.840 -0.316 0.000 0.900 7 L CB 0.268 42.231 42.059 -0.160 0.000 1.144 7 L HN 0.427 nan 8.230 nan 0.000 0.496 8 Q N 5.075 124.737 119.800 -0.229 0.000 3.088 8 Q HA 0.474 4.814 4.340 -0.000 0.000 0.205 8 Q C -0.799 175.124 176.000 -0.128 0.000 0.782 8 Q CA 0.181 55.893 55.803 -0.152 0.000 0.897 8 Q CB 1.066 29.743 28.738 -0.102 0.000 1.495 8 Q HN 1.052 nan 8.270 nan 0.000 0.459 9 A N 2.851 125.563 122.820 -0.180 0.000 2.454 9 A HA -0.102 4.218 4.320 -0.000 0.000 0.685 9 A C -2.491 175.032 177.584 -0.101 0.000 0.152 9 A CA 0.003 51.891 52.037 -0.247 0.000 0.038 9 A CB -1.416 17.243 19.000 -0.568 0.000 3.970 9 A HN 0.557 nan 8.150 nan 0.000 0.548 10 P HA 0.507 nan 4.420 nan 0.000 0.330 10 P C 0.892 178.387 177.300 0.324 0.000 1.414 10 P CA 1.770 64.922 63.100 0.087 0.000 0.878 10 P CB 0.503 32.212 31.700 0.014 0.000 2.176 11 V N -1.997 118.113 119.914 0.327 0.000 3.236 11 V HA 0.120 4.240 4.120 -0.000 0.000 0.254 11 V C 0.187 176.495 176.094 0.356 0.000 1.761 11 V CA 0.219 62.826 62.300 0.513 0.000 1.017 11 V CB -0.777 31.277 31.823 0.386 0.000 0.911 11 V HN 0.482 nan 8.190 nan 0.000 0.374 12 I N 1.587 122.291 120.570 0.223 0.000 3.588 12 I HA -0.142 4.028 4.170 -0.000 0.000 0.126 12 I C -0.409 175.801 176.117 0.155 0.000 0.989 12 I CA 1.290 62.687 61.300 0.160 0.000 2.745 12 I CB -1.581 36.485 38.000 0.109 0.000 1.196 12 I HN 0.334 nan 8.210 nan 0.000 0.343 13 S N 2.847 118.632 115.700 0.142 0.000 2.632 13 S HA 0.564 5.034 4.470 -0.000 0.000 0.289 13 S C 0.474 175.136 174.600 0.104 0.000 1.115 13 S CA -0.037 58.232 58.200 0.115 0.000 0.889 13 S CB 2.208 65.474 63.200 0.109 0.000 1.116 13 S HN 0.746 nan 8.310 nan 0.000 0.486 14 E N 1.365 121.614 120.200 0.083 0.000 2.170 14 E HA 0.155 4.505 4.350 -0.000 0.000 0.191 14 E C 0.751 177.398 176.600 0.079 0.000 0.981 14 E CA 1.045 57.491 56.400 0.076 0.000 0.830 14 E CB 0.078 29.812 29.700 0.057 0.000 0.775 14 E HN 0.367 nan 8.360 nan 0.000 0.470 15 K N 0.552 120.994 120.400 0.068 0.000 2.994 15 K HA 0.413 4.733 4.320 -0.000 0.000 0.231 15 K C -1.435 175.205 176.600 0.068 0.000 1.174 15 K CA -0.092 56.228 56.287 0.056 0.000 1.221 15 K CB 0.082 32.605 32.500 0.037 0.000 1.166 15 K HN 0.143 nan 8.250 nan 0.000 0.453 16 A N 0.445 123.329 122.820 0.106 0.000 2.356 16 A HA 0.507 4.827 4.320 -0.000 0.000 0.310 16 A C -0.962 176.752 177.584 0.215 0.000 1.075 16 A CA -0.592 51.529 52.037 0.141 0.000 0.746 16 A CB 0.255 19.357 19.000 0.169 0.000 1.221 16 A HN 0.409 nan 8.150 nan 0.000 0.443 17 Y N 1.443 121.777 120.300 0.056 0.000 3.234 17 Y HA -0.244 4.306 4.550 -0.000 0.000 0.207 17 Y C 1.132 177.053 175.900 0.034 0.000 1.316 17 Y CA 1.655 59.785 58.100 0.049 0.000 1.309 17 Y CB -1.367 37.132 38.460 0.066 0.000 1.408 17 Y HN 1.118 nan 8.280 nan 0.000 0.544 18 S N -2.493 113.230 115.700 0.038 0.000 2.323 18 S HA 0.473 4.943 4.470 -0.000 0.000 0.233 18 S C 0.978 175.570 174.600 -0.014 0.000 0.898 18 S CA 0.627 58.846 58.200 0.032 0.000 1.321 18 S CB -0.442 62.794 63.200 0.060 0.000 0.921 18 S HN 0.821 nan 8.310 nan 0.000 0.398 19 A N 0.615 123.423 122.820 -0.020 0.000 2.377 19 A HA 0.601 4.921 4.320 -0.000 0.000 0.209 19 A C 0.472 178.016 177.584 -0.066 0.000 1.359 19 A CA -0.075 51.941 52.037 -0.036 0.000 1.026 19 A CB 0.127 19.121 19.000 -0.011 0.000 1.224 19 A HN 0.404 nan 8.150 nan 0.000 0.528 20 M N 0.609 120.169 119.600 -0.067 0.000 3.106 20 M HA 0.302 4.782 4.480 -0.000 0.000 0.213 20 M C 0.667 176.801 176.300 -0.277 0.000 1.117 20 M CA 0.017 55.261 55.300 -0.094 0.000 0.900 20 M CB 1.004 33.626 32.600 0.037 0.000 1.339 20 M HN 0.308 nan 8.290 nan 0.000 0.542 21 E N 0.640 120.596 120.200 -0.406 0.000 2.367 21 E HA 0.128 4.478 4.350 -0.000 0.000 0.204 21 E C 1.615 177.948 176.600 -0.445 0.000 0.840 21 E CA 0.462 56.414 56.400 -0.745 0.000 1.051 21 E CB 0.553 29.869 29.700 -0.641 0.000 1.051 21 E HN 0.416 nan 8.360 nan 0.000 0.509 22 R N 0.015 120.349 120.500 -0.276 0.000 2.139 22 R HA -0.134 4.206 4.340 -0.000 0.000 0.243 22 R C 1.667 177.849 176.300 -0.196 0.000 1.145 22 R CA 1.589 57.574 56.100 -0.193 0.000 0.976 22 R CB -0.091 30.120 30.300 -0.148 0.000 0.866 22 R HN 0.383 nan 8.270 nan 0.000 0.449 23 G N -0.804 107.836 108.800 -0.267 0.000 3.617 23 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 23 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 23 G C -0.089 174.433 174.900 -0.630 0.000 0.967 23 G CA -0.042 44.853 45.100 -0.341 0.000 0.878 23 G HN 0.172 nan 8.290 nan 0.000 0.439 24 V N 2.093 121.742 119.914 -0.442 0.000 2.788 24 V HA 0.458 4.578 4.120 -0.000 0.000 0.307 24 V C 0.586 176.434 176.094 -0.410 0.000 1.069 24 V CA 0.318 62.361 62.300 -0.427 0.000 1.173 24 V CB 0.245 31.936 31.823 -0.220 0.000 0.925 24 V HN 0.301 nan 8.190 nan 0.000 0.492 25 Y N 3.184 123.438 120.300 -0.077 0.000 3.203 25 Y HA 0.576 5.126 4.550 -0.000 0.000 0.326 25 Y C 1.336 177.196 175.900 -0.066 0.000 1.438 25 Y CA -0.300 57.788 58.100 -0.020 0.000 0.937 25 Y CB 0.782 39.257 38.460 0.025 0.000 1.296 25 Y HN 0.470 nan 8.280 nan 0.000 0.766 26 S N -1.556 114.256 115.700 0.188 0.000 2.702 26 S HA 0.245 4.715 4.470 -0.000 0.000 0.257 26 S C -0.314 174.435 174.600 0.249 0.000 0.981 26 S CA -0.609 57.661 58.200 0.116 0.000 1.414 26 S CB -0.014 63.273 63.200 0.146 0.000 1.239 26 S HN 0.579 nan 8.310 nan 0.000 0.676 27 F N 0.703 120.783 119.950 0.216 0.000 1.375 27 F HA -0.312 4.215 4.527 -0.000 0.000 0.067 27 F C 0.108 176.101 175.800 0.321 0.000 0.130 27 F CA 0.918 59.047 58.000 0.215 0.000 0.284 27 F CB -0.269 38.829 39.000 0.163 0.000 0.732 27 F HN 0.401 nan 8.300 nan 0.000 0.664 28 W N 1.727 123.161 121.300 0.224 0.000 1.451 28 W HA 0.395 5.055 4.660 -0.000 0.000 0.320 28 W C -0.684 175.855 176.519 0.034 0.000 1.013 28 W CA -0.081 57.321 57.345 0.095 0.000 0.886 28 W CB -0.416 29.075 29.460 0.052 0.000 0.862 28 W HN 0.535 nan 8.180 nan 0.000 0.329 29 V N 0.948 120.989 119.914 0.212 0.000 4.224 29 V HA 0.664 4.784 4.120 -0.000 0.000 0.263 29 V C 0.671 176.819 176.094 0.090 0.000 0.901 29 V CA 0.677 63.049 62.300 0.119 0.000 0.760 29 V CB -0.099 31.789 31.823 0.107 0.000 1.135 29 V HN 0.332 nan 8.190 nan 0.000 0.360 30 S N -1.969 113.759 115.700 0.046 0.000 2.677 30 S HA 0.607 5.077 4.470 -0.000 0.000 0.304 30 S C -2.053 172.557 174.600 0.016 0.000 1.108 30 S CA -1.214 57.003 58.200 0.029 0.000 0.944 30 S CB 1.116 64.321 63.200 0.009 0.000 1.127 30 S HN 0.514 nan 8.310 nan 0.000 0.511 31 P HA -0.064 nan 4.420 nan 0.000 0.222 31 P C -0.449 176.853 177.300 0.003 0.000 1.142 31 P CA 1.041 64.142 63.100 0.002 0.000 0.788 31 P CB -0.114 31.587 31.700 0.001 0.000 0.767 32 K N 0.148 120.551 120.400 0.005 0.000 2.278 32 K HA 0.349 4.669 4.320 -0.000 0.000 0.289 32 K C 0.962 177.570 176.600 0.012 0.000 1.080 32 K CA -0.442 55.848 56.287 0.005 0.000 0.934 32 K CB 0.453 32.954 32.500 0.001 0.000 1.093 32 K HN 0.015 nan 8.250 nan 0.000 0.459 33 A N 3.486 126.312 122.820 0.011 0.000 3.447 33 A HA 0.110 4.430 4.320 -0.000 0.000 0.142 33 A C 0.914 178.511 177.584 0.021 0.000 1.271 33 A CA 0.929 52.976 52.037 0.016 0.000 1.067 33 A CB -0.735 18.271 19.000 0.010 0.000 1.324 33 A HN 0.980 nan 8.150 nan 0.000 0.654 34 T N -2.778 111.787 114.554 0.018 0.000 0.560 34 T HA -0.258 4.092 4.350 -0.000 0.000 0.774 34 T C -0.240 174.479 174.700 0.031 0.000 0.992 34 T CA 1.746 63.858 62.100 0.020 0.000 4.074 34 T CB -1.512 67.365 68.868 0.016 0.000 2.302 34 T HN 2.055 nan 8.240 nan 0.000 0.398 35 K N -0.810 119.609 120.400 0.032 0.000 2.530 35 K HA 0.572 4.892 4.320 -0.000 0.000 0.338 35 K C -0.961 175.663 176.600 0.040 0.000 1.340 35 K CA -0.589 55.724 56.287 0.045 0.000 1.096 35 K CB 0.722 33.252 32.500 0.051 0.000 1.398 35 K HN 0.851 nan 8.250 nan 0.000 0.503 36 T N 1.226 115.803 114.554 0.038 0.000 4.645 36 T HA 0.138 4.488 4.350 -0.000 0.000 0.311 36 T C -0.136 174.582 174.700 0.029 0.000 0.904 36 T CA -0.408 61.712 62.100 0.033 0.000 0.907 36 T CB -0.012 68.868 68.868 0.022 0.000 0.959 36 T HN 0.623 nan 8.240 nan 0.000 0.417 37 E N 0.410 120.633 120.200 0.038 0.000 2.932 37 E HA 0.177 4.527 4.350 -0.000 0.000 0.275 37 E C 0.158 176.785 176.600 0.045 0.000 1.151 37 E CA -0.294 56.122 56.400 0.027 0.000 1.978 37 E CB 0.060 29.763 29.700 0.006 0.000 2.499 37 E HN 0.297 nan 8.360 nan 0.000 1.028 38 I N 3.161 123.767 120.570 0.060 0.000 2.755 38 I HA -0.001 4.169 4.170 -0.000 0.000 0.303 38 I C 0.661 176.878 176.117 0.166 0.000 1.168 38 I CA 1.356 62.713 61.300 0.095 0.000 1.588 38 I CB -0.589 37.492 38.000 0.135 0.000 1.509 38 I HN 0.313 nan 8.210 nan 0.000 0.734 39 K N 3.307 123.796 120.400 0.148 0.000 2.906 39 K HA -0.085 4.235 4.320 -0.000 0.000 0.253 39 K C 0.924 177.621 176.600 0.161 0.000 2.741 39 K CA 0.058 56.459 56.287 0.191 0.000 1.527 39 K CB -0.571 32.022 32.500 0.154 0.000 2.983 39 K HN 0.278 nan 8.250 nan 0.000 0.405 40 D N 1.527 122.010 120.400 0.137 0.000 2.384 40 D HA 0.063 4.703 4.640 -0.000 0.000 0.222 40 D C 1.239 177.639 176.300 0.167 0.000 0.976 40 D CA 1.059 55.151 54.000 0.153 0.000 0.915 40 D CB 0.269 41.173 40.800 0.173 0.000 0.896 40 D HN 0.425 nan 8.370 nan 0.000 0.523 41 A N -0.059 122.840 122.820 0.132 0.000 1.872 41 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 41 A C 1.437 179.132 177.584 0.184 0.000 1.187 41 A CA 0.599 52.716 52.037 0.133 0.000 0.614 41 A CB -0.238 18.758 19.000 -0.008 0.000 0.826 41 A HN 0.227 nan 8.150 nan 0.000 0.442 42 I N 0.588 121.236 120.570 0.131 0.000 3.184 42 I HA 0.167 4.337 4.170 -0.000 0.000 0.311 42 I C -0.329 175.901 176.117 0.189 0.000 1.243 42 I CA 0.512 61.906 61.300 0.156 0.000 1.393 42 I CB -0.000 38.106 38.000 0.177 0.000 1.471 42 I HN 0.141 nan 8.210 nan 0.000 0.540 43 Q N 2.498 122.394 119.800 0.161 0.000 3.550 43 Q HA 0.467 4.807 4.340 -0.000 0.000 0.206 43 Q C -0.726 175.326 176.000 0.087 0.000 0.891 43 Q CA -0.154 55.727 55.803 0.130 0.000 0.737 43 Q CB 1.982 30.793 28.738 0.122 0.000 1.417 43 Q HN 0.440 nan 8.270 nan 0.000 0.460 44 Q N -0.099 119.754 119.800 0.088 0.000 2.694 44 Q HA 0.575 4.915 4.340 -0.000 0.000 0.353 44 Q C -1.460 174.579 176.000 0.066 0.000 0.704 44 Q CA -0.208 55.620 55.803 0.042 0.000 0.917 44 Q CB 0.688 29.427 28.738 0.002 0.000 1.208 44 Q HN 0.446 nan 8.270 nan 0.000 0.503 45 A N 1.190 124.029 122.820 0.032 0.000 2.898 45 A HA 0.393 4.713 4.320 -0.000 0.000 0.288 45 A C -0.393 177.286 177.584 0.158 0.000 1.771 45 A CA 0.827 52.897 52.037 0.054 0.000 1.383 45 A CB -1.299 17.707 19.000 0.010 0.000 1.028 45 A HN 0.548 nan 8.150 nan 0.000 0.595 46 F N 0.353 120.283 119.950 -0.034 0.000 3.250 46 F HA 0.285 4.812 4.527 -0.000 0.000 0.380 46 F C 1.178 176.977 175.800 -0.002 0.000 1.184 46 F CA 0.436 58.419 58.000 -0.028 0.000 0.890 46 F CB -0.253 38.724 39.000 -0.039 0.000 1.634 46 F HN 0.860 nan 8.300 nan 0.000 0.499 47 G N 2.450 111.252 108.800 0.004 0.000 2.258 47 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.274 47 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.274 47 G C -0.353 174.502 174.900 -0.075 0.000 1.021 47 G CA 0.631 45.696 45.100 -0.058 0.000 0.798 47 G HN 0.608 nan 8.290 nan 0.000 0.507 48 V N -0.205 119.705 119.914 -0.006 0.000 2.540 48 V HA 0.688 4.809 4.120 -0.000 0.000 0.302 48 V C 0.380 176.557 176.094 0.140 0.000 1.035 48 V CA -0.977 61.357 62.300 0.057 0.000 0.873 48 V CB 1.812 33.690 31.823 0.091 0.000 0.992 48 V HN 0.401 nan 8.190 nan 0.000 0.428 49 R N 2.616 123.198 120.500 0.136 0.000 2.562 49 R HA 0.835 5.175 4.340 -0.000 0.000 0.298 49 R C -1.068 175.339 176.300 0.178 0.000 0.961 49 R CA -0.743 55.441 56.100 0.141 0.000 0.881 49 R CB 2.372 32.726 30.300 0.091 0.000 1.159 49 R HN 0.658 nan 8.270 nan 0.000 0.450 50 V N 0.236 120.267 119.914 0.195 0.000 2.735 50 V HA 0.854 4.974 4.120 -0.000 0.000 0.310 50 V C -0.587 175.597 176.094 0.149 0.000 1.061 50 V CA -0.876 61.553 62.300 0.215 0.000 0.913 50 V CB 1.728 33.769 31.823 0.364 0.000 1.005 50 V HN 0.757 nan 8.190 nan 0.000 0.428 51 I N 2.247 122.877 120.570 0.101 0.000 2.842 51 I HA 0.789 4.959 4.170 -0.000 0.000 0.296 51 I C 0.301 176.432 176.117 0.025 0.000 1.538 51 I CA 1.062 62.402 61.300 0.067 0.000 0.994 51 I CB 2.118 40.148 38.000 0.051 0.000 1.372 51 I HN 1.739 nan 8.210 nan 0.000 0.478 52 G N 4.965 113.775 108.800 0.018 0.000 2.165 52 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.226 52 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.226 52 G C 0.095 174.981 174.900 -0.024 0.000 1.035 52 G CA 0.055 45.150 45.100 -0.009 0.000 0.744 52 G HN 1.014 nan 8.290 nan 0.000 0.501 53 I N 0.300 120.871 120.570 0.002 0.000 3.205 53 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 53 I C 1.319 177.427 176.117 -0.016 0.000 1.266 53 I CA 1.762 63.059 61.300 -0.005 0.000 1.378 53 I CB 0.973 39.019 38.000 0.076 0.000 1.347 53 I HN 0.137 nan 8.210 nan 0.000 0.603 54 S N 1.521 117.207 115.700 -0.023 0.000 3.148 54 S HA 0.164 4.634 4.470 -0.000 0.000 0.246 54 S C -0.096 174.509 174.600 0.008 0.000 1.041 54 S CA 0.601 58.791 58.200 -0.016 0.000 0.813 54 S CB -0.142 63.035 63.200 -0.039 0.000 0.813 54 S HN 1.173 nan 8.310 nan 0.000 0.546 55 T N 0.480 115.048 114.554 0.024 0.000 0.547 55 T HA -0.221 4.129 4.350 -0.000 0.000 0.773 55 T C -0.247 174.458 174.700 0.008 0.000 0.992 55 T CA 0.979 63.099 62.100 0.032 0.000 4.073 55 T CB -1.269 67.623 68.868 0.040 0.000 2.301 55 T HN 0.408 nan 8.240 nan 0.000 0.397 56 M N 3.178 122.777 119.600 -0.001 0.000 2.630 56 M HA 0.434 4.914 4.480 -0.000 0.000 0.221 56 M C 1.061 177.348 176.300 -0.023 0.000 2.115 56 M CA 0.263 55.554 55.300 -0.014 0.000 1.630 56 M CB 0.689 33.276 32.600 -0.022 0.000 1.514 56 M HN 1.018 nan 8.290 nan 0.000 0.782 57 N N -1.802 116.875 118.700 -0.039 0.000 2.691 57 N HA 0.245 4.985 4.740 -0.000 0.000 0.263 57 N C -1.088 174.379 175.510 -0.072 0.000 1.559 57 N CA -0.494 52.527 53.050 -0.047 0.000 1.479 57 N CB 1.989 40.456 38.487 -0.033 0.000 1.936 57 N HN 0.298 nan 8.380 nan 0.000 1.158 58 V N 2.124 122.003 119.914 -0.060 0.000 3.346 58 V HA -0.107 4.013 4.120 -0.000 0.000 0.477 58 V C -2.176 173.878 176.094 -0.067 0.000 0.682 58 V CA 0.006 62.266 62.300 -0.067 0.000 2.016 58 V CB -0.835 30.931 31.823 -0.095 0.000 2.468 58 V HN 0.662 nan 8.190 nan 0.000 0.500 59 P HA 0.422 nan 4.420 nan 0.000 0.331 59 P C 0.825 178.105 177.300 -0.033 0.000 1.426 59 P CA 1.431 64.511 63.100 -0.034 0.000 0.880 59 P CB 0.983 32.671 31.700 -0.019 0.000 2.175 60 G N -2.106 106.686 108.800 -0.015 0.000 2.509 60 G HA2 0.184 4.144 3.960 -0.000 0.000 0.168 60 G HA3 0.184 4.144 3.960 -0.000 0.000 0.168 60 G C -0.351 174.553 174.900 0.007 0.000 1.415 60 G CA 0.080 45.176 45.100 -0.006 0.000 0.686 60 G HN 0.602 nan 8.290 nan 0.000 0.677 61 K N 0.017 120.427 120.400 0.017 0.000 6.399 61 K HA -0.135 4.185 4.320 -0.000 0.000 0.786 61 K C -0.976 175.641 176.600 0.030 0.000 1.948 61 K CA 0.195 56.499 56.287 0.029 0.000 1.668 61 K CB -0.392 32.124 32.500 0.026 0.000 2.091 61 K HN 0.373 nan 8.250 nan 0.000 0.304 62 R N 2.881 123.404 120.500 0.039 0.000 2.886 62 R HA 0.137 4.477 4.340 -0.000 0.000 0.306 62 R C -0.469 175.852 176.300 0.035 0.000 1.300 62 R CA -0.631 55.488 56.100 0.031 0.000 1.441 62 R CB 0.867 31.184 30.300 0.030 0.000 1.328 62 R HN 0.187 nan 8.270 nan 0.000 0.629 63 K N 1.787 122.205 120.400 0.029 0.000 2.110 63 K HA 0.143 4.463 4.320 -0.000 0.000 0.260 63 K C 0.116 176.681 176.600 -0.060 0.000 1.126 63 K CA 0.292 56.575 56.287 -0.006 0.000 1.005 63 K CB 0.156 32.635 32.500 -0.036 0.000 1.336 63 K HN 0.347 nan 8.250 nan 0.000 0.369 64 R N 1.381 121.856 120.500 -0.041 0.000 2.098 64 R HA 0.129 4.469 4.340 -0.000 0.000 0.203 64 R C 0.447 176.711 176.300 -0.060 0.000 1.166 64 R CA 0.120 56.194 56.100 -0.044 0.000 1.090 64 R CB 0.189 30.480 30.300 -0.016 0.000 0.992 64 R HN 0.239 nan 8.270 nan 0.000 0.477 65 V N 0.762 120.650 119.914 -0.044 0.000 3.139 65 V HA -0.036 4.084 4.120 -0.000 0.000 0.307 65 V C 1.853 177.896 176.094 -0.085 0.000 1.095 65 V CA 0.757 63.031 62.300 -0.043 0.000 1.160 65 V CB 1.027 32.843 31.823 -0.012 0.000 1.003 65 V HN 0.612 nan 8.190 nan 0.000 0.489 66 G N 2.577 111.337 108.800 -0.067 0.000 2.469 66 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 66 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 66 G C 1.485 176.321 174.900 -0.106 0.000 1.150 66 G CA 1.032 46.081 45.100 -0.086 0.000 0.763 66 G HN 0.759 nan 8.290 nan 0.000 0.561 67 R N -1.274 119.200 120.500 -0.043 0.000 2.190 67 R HA 0.280 4.620 4.340 -0.000 0.000 0.209 67 R C 1.232 177.543 176.300 0.019 0.000 1.100 67 R CA 1.416 57.531 56.100 0.026 0.000 0.887 67 R CB -0.327 30.016 30.300 0.072 0.000 0.767 67 R HN 0.314 nan 8.270 nan 0.000 0.466 68 F N -2.248 117.703 119.950 0.002 0.000 3.227 68 F HA 0.237 4.764 4.527 -0.000 0.000 0.400 68 F C -0.708 175.093 175.800 0.002 0.000 1.114 68 F CA -0.522 57.479 58.000 0.002 0.000 0.849 68 F CB 0.680 39.681 39.000 0.001 0.000 1.654 68 F HN -0.090 nan 8.300 nan 0.000 0.501 69 I N 2.555 123.229 120.570 0.174 0.000 2.691 69 I HA 0.415 4.585 4.170 -0.000 0.000 0.288 69 I C 0.717 176.881 176.117 0.078 0.000 1.143 69 I CA 0.879 62.242 61.300 0.106 0.000 1.364 69 I CB -1.103 36.936 38.000 0.066 0.000 1.435 69 I HN 0.346 nan 8.210 nan 0.000 0.551 70 G N 5.024 113.875 108.800 0.084 0.000 2.249 70 G HA2 0.321 4.281 3.960 -0.000 0.000 0.252 70 G HA3 0.321 4.281 3.960 -0.000 0.000 0.252 70 G C -1.270 173.674 174.900 0.072 0.000 1.697 70 G CA -0.634 44.502 45.100 0.060 0.000 0.916 70 G HN 0.472 nan 8.290 nan 0.000 0.725 71 Q N -0.472 119.360 119.800 0.053 0.000 2.776 71 Q HA 0.628 4.968 4.340 -0.000 0.000 0.347 71 Q C 0.687 176.708 176.000 0.036 0.000 0.749 71 Q CA -0.817 55.017 55.803 0.052 0.000 0.866 71 Q CB 0.656 29.428 28.738 0.057 0.000 1.270 71 Q HN 0.723 nan 8.270 nan 0.000 0.512 72 R N 0.559 121.077 120.500 0.031 0.000 2.718 72 R HA -0.197 4.143 4.340 -0.000 0.000 0.292 72 R C 0.060 176.370 176.300 0.018 0.000 0.959 72 R CA 1.650 57.762 56.100 0.020 0.000 1.117 72 R CB -0.389 29.919 30.300 0.015 0.000 1.001 72 R HN 0.927 nan 8.270 nan 0.000 0.451 73 N N -1.607 117.099 118.700 0.010 0.000 1.844 73 N HA -0.087 4.653 4.740 -0.000 0.000 0.232 73 N C -0.680 174.828 175.510 -0.003 0.000 1.452 73 N CA 0.522 53.578 53.050 0.011 0.000 0.701 73 N CB 0.470 38.969 38.487 0.019 0.000 1.038 73 N HN 0.415 nan 8.380 nan 0.000 0.573 74 D N 0.714 121.107 120.400 -0.011 0.000 4.334 74 D HA -0.291 4.349 4.640 -0.000 0.000 0.183 74 D C 0.024 176.294 176.300 -0.050 0.000 0.667 74 D CA 2.339 56.324 54.000 -0.025 0.000 1.106 74 D CB -0.495 40.294 40.800 -0.017 0.000 0.544 74 D HN 0.483 nan 8.370 nan 0.000 0.458 75 R N -0.788 119.681 120.500 -0.052 0.000 3.286 75 R HA -0.105 4.235 4.340 -0.000 0.000 0.524 75 R C -0.095 176.124 176.300 -0.135 0.000 0.855 75 R CA 1.451 57.495 56.100 -0.094 0.000 1.580 75 R CB -0.152 30.069 30.300 -0.132 0.000 2.083 75 R HN 0.387 nan 8.270 nan 0.000 0.541 76 K N 1.588 121.884 120.400 -0.174 0.000 1.884 76 K HA 0.689 5.009 4.320 -0.000 0.000 0.250 76 K C -0.723 175.737 176.600 -0.234 0.000 1.009 76 K CA -0.358 55.837 56.287 -0.155 0.000 0.925 76 K CB 0.954 33.415 32.500 -0.065 0.000 1.839 76 K HN 0.750 nan 8.250 nan 0.000 0.735 77 K N -1.404 118.937 120.400 -0.098 0.000 2.870 77 K HA 0.606 4.926 4.320 -0.000 0.000 0.290 77 K C -1.812 174.835 176.600 0.079 0.000 1.070 77 K CA -0.973 55.304 56.287 -0.017 0.000 0.843 77 K CB 0.989 33.441 32.500 -0.080 0.000 1.475 77 K HN 0.462 nan 8.250 nan 0.000 0.359 78 A N 2.399 125.328 122.820 0.183 0.000 2.702 78 A HA 0.416 4.736 4.320 -0.000 0.000 0.305 78 A C 0.758 178.318 177.584 -0.040 0.000 1.213 78 A CA -0.834 51.290 52.037 0.145 0.000 0.745 78 A CB 0.053 19.255 19.000 0.336 0.000 1.161 78 A HN 0.644 nan 8.150 nan 0.000 0.445 79 I N 1.360 121.893 120.570 -0.062 0.000 2.151 79 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 79 I C 1.654 177.632 176.117 -0.232 0.000 1.080 79 I CA 2.156 63.388 61.300 -0.114 0.000 1.339 79 I CB -1.768 36.194 38.000 -0.063 0.000 1.039 79 I HN 0.644 nan 8.210 nan 0.000 0.409 80 V N -0.622 119.158 119.914 -0.223 0.000 0.691 80 V HA -0.416 3.704 4.120 -0.000 0.000 0.092 80 V C 1.214 177.214 176.094 -0.157 0.000 0.771 80 V CA 1.943 64.113 62.300 -0.216 0.000 3.097 80 V CB -1.200 30.409 31.823 -0.357 0.000 0.183 80 V HN 0.472 nan 8.190 nan 0.000 0.070 81 R N -1.611 118.789 120.500 -0.166 0.000 4.335 81 R HA 0.498 4.838 4.340 -0.000 0.000 0.050 81 R C -0.145 176.052 176.300 -0.172 0.000 0.766 81 R CA 0.456 56.468 56.100 -0.148 0.000 2.101 81 R CB -0.095 30.149 30.300 -0.093 0.000 1.383 81 R HN 1.670 nan 8.270 nan 0.000 0.441 82 L N 0.843 121.987 121.223 -0.130 0.000 2.975 82 L HA -0.138 4.202 4.340 -0.000 0.000 0.550 82 L C -0.618 176.190 176.870 -0.103 0.000 1.001 82 L CA 0.236 55.005 54.840 -0.119 0.000 1.291 82 L CB -0.235 41.698 42.059 -0.210 0.000 1.434 82 L HN 0.503 nan 8.230 nan 0.000 0.696 83 A N 4.420 127.202 122.820 -0.063 0.000 2.450 83 A HA 0.468 4.788 4.320 -0.000 0.000 0.281 83 A C 0.147 177.704 177.584 -0.045 0.000 1.372 83 A CA 0.183 52.189 52.037 -0.052 0.000 0.886 83 A CB 0.411 19.390 19.000 -0.035 0.000 1.462 83 A HN 0.807 nan 8.150 nan 0.000 0.514 84 E N -0.978 119.201 120.200 -0.035 0.000 2.328 84 E HA 0.377 4.727 4.350 -0.000 0.000 0.265 84 E C 0.685 177.275 176.600 -0.017 0.000 1.057 84 E CA 0.777 57.161 56.400 -0.027 0.000 0.916 84 E CB -0.109 29.577 29.700 -0.023 0.000 0.993 84 E HN 0.937 nan 8.360 nan 0.000 0.446 85 G N 3.881 112.673 108.800 -0.013 0.000 3.743 85 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.220 85 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.220 85 G C -0.281 174.621 174.900 0.004 0.000 0.914 85 G CA -0.428 44.670 45.100 -0.003 0.000 0.851 85 G HN 0.481 nan 8.290 nan 0.000 0.573 86 Q N 0.822 120.624 119.800 0.004 0.000 3.147 86 Q HA 0.586 4.926 4.340 -0.000 0.000 0.224 86 Q C 0.524 176.538 176.000 0.024 0.000 0.901 86 Q CA 0.240 56.054 55.803 0.019 0.000 0.729 86 Q CB 1.528 30.292 28.738 0.043 0.000 1.363 86 Q HN 0.159 nan 8.270 nan 0.000 0.467 87 S N 1.736 117.450 115.700 0.023 0.000 2.317 87 S HA 0.242 4.712 4.470 -0.000 0.000 0.212 87 S C 1.033 175.684 174.600 0.085 0.000 1.030 87 S CA 1.597 59.819 58.200 0.037 0.000 0.970 87 S CB 0.205 63.421 63.200 0.026 0.000 0.928 87 S HN 0.720 nan 8.310 nan 0.000 0.451 88 I N -1.593 119.019 120.570 0.069 0.000 3.527 88 I HA 0.198 4.368 4.170 -0.000 0.000 0.264 88 I C -0.391 175.740 176.117 0.023 0.000 1.042 88 I CA 0.761 62.111 61.300 0.084 0.000 1.433 88 I CB -0.513 37.565 38.000 0.131 0.000 2.059 88 I HN 0.356 nan 8.210 nan 0.000 0.354 89 E N 2.155 122.365 120.200 0.017 0.000 2.403 89 E HA -0.221 4.129 4.350 -0.000 0.000 0.241 89 E C 0.166 176.756 176.600 -0.016 0.000 1.201 89 E CA 0.586 56.983 56.400 -0.005 0.000 0.721 89 E CB -1.194 28.493 29.700 -0.022 0.000 1.245 89 E HN 1.349 nan 8.360 nan 0.000 0.392 90 A N -1.492 121.325 122.820 -0.005 0.000 2.435 90 A HA -0.070 4.250 4.320 -0.000 0.000 0.686 90 A C 0.082 177.650 177.584 -0.026 0.000 0.139 90 A CA 0.872 52.900 52.037 -0.015 0.000 0.032 90 A CB -0.594 18.398 19.000 -0.014 0.000 3.974 90 A HN 0.721 nan 8.150 nan 0.000 0.548 91 L N 0.079 121.292 121.223 -0.016 0.000 2.624 91 L HA 0.731 5.071 4.340 -0.000 0.000 0.165 91 L C 0.518 177.404 176.870 0.027 0.000 1.554 91 L CA 1.139 55.982 54.840 0.005 0.000 1.041 91 L CB -0.168 41.892 42.059 0.001 0.000 1.806 91 L HN 2.510 nan 8.230 nan 0.000 0.491 92 A N 0.093 122.931 122.820 0.029 0.000 3.124 92 A HA 0.674 4.994 4.320 -0.000 0.000 0.295 92 A C -0.299 177.279 177.584 -0.011 0.000 1.199 92 A CA 0.414 52.458 52.037 0.012 0.000 0.845 92 A CB 0.056 19.076 19.000 0.034 0.000 1.381 92 A HN 0.997 nan 8.150 nan 0.000 0.537 93 G N 0.958 109.723 108.800 -0.058 0.000 2.802 93 G HA2 0.540 4.500 3.960 -0.000 0.000 0.273 93 G HA3 0.540 4.500 3.960 -0.000 0.000 0.273 93 G C -0.485 174.277 174.900 -0.228 0.000 3.313 93 G CA 0.551 45.592 45.100 -0.099 0.000 0.606 93 G HN 1.321 nan 8.290 nan 0.000 0.377 94 Q N 0.000 119.697 119.800 -0.172 0.000 2.315 94 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 94 Q CA 0.000 55.687 55.803 -0.193 0.000 1.022 94 Q CB 0.000 28.558 28.738 -0.300 0.000 1.108 94 Q HN 0.000 nan 8.270 nan 0.000 0.481