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 2qb1_1_B DATA FIRST_RESID 15 DATA SEQUENCE SIALPAHLRL QPIYWSRDDV AQWLKWAENE FSLRPIDSNT FEMNGKALLL DATA SEQUENCE LTKEDFRYRS PHSGDVLYEL LQHILAQA 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 15 S HA 0.000 nan 4.470 nan 0.000 0.000 15 S C 0.000 174.684 174.600 0.140 0.000 0.000 15 S CA 0.000 58.264 58.200 0.107 0.000 0.000 15 S CB 0.000 63.263 63.200 0.106 0.000 0.000 16 I N 2.484 123.177 120.570 0.205 0.000 2.388 16 I HA 0.582 4.755 4.170 0.006 0.000 0.281 16 I C 0.075 176.385 176.117 0.322 0.000 1.046 16 I CA -0.168 61.305 61.300 0.289 0.000 1.187 16 I CB 0.931 39.115 38.000 0.306 0.000 1.351 16 I HN 0.655 nan 8.210 nan 0.000 0.472 17 A N 7.257 130.234 122.820 0.261 0.000 2.303 17 A HA 0.699 5.022 4.320 0.006 0.000 0.320 17 A C -0.343 177.301 177.584 0.100 0.000 1.192 17 A CA -0.562 51.573 52.037 0.164 0.000 0.821 17 A CB 0.693 19.752 19.000 0.097 0.000 1.188 17 A HN 0.616 nan 8.150 nan 0.000 0.492 18 L N 4.180 125.369 121.223 -0.056 0.000 2.485 18 L HA 0.182 4.526 4.340 0.006 0.000 0.275 18 L C -1.495 175.108 176.870 -0.445 0.000 1.207 18 L CA -1.116 53.459 54.840 -0.442 0.000 0.855 18 L CB 0.385 42.278 42.059 -0.277 0.000 1.114 18 L HN 0.536 nan 8.230 nan 0.000 0.485 19 P HA -0.049 nan 4.420 nan 0.000 0.268 19 P C 0.165 177.210 177.300 -0.426 0.000 1.208 19 P CA -0.126 62.684 63.100 -0.484 0.000 0.777 19 P CB 0.748 32.095 31.700 -0.588 0.000 0.875 20 A N 2.906 125.624 122.820 -0.169 0.000 1.958 20 A HA -0.252 4.071 4.320 0.006 0.000 0.221 20 A C 1.987 179.516 177.584 -0.092 0.000 1.178 20 A CA 1.960 53.946 52.037 -0.086 0.000 0.642 20 A CB -1.720 17.281 19.000 0.003 0.000 0.816 20 A HN 0.812 nan 8.150 nan 0.000 0.453 21 H N -1.388 117.629 119.070 -0.088 0.000 2.524 21 H HA 0.120 4.679 4.556 0.005 0.000 0.282 21 H C 1.221 176.492 175.328 -0.094 0.000 1.016 21 H CA 1.237 57.238 56.048 -0.079 0.000 1.270 21 H CB -0.408 29.306 29.762 -0.081 0.000 1.394 21 H HN 0.479 nan 8.280 nan 0.000 0.568 22 L N 0.628 121.582 121.223 -0.449 0.000 2.857 22 L HA 0.251 4.594 4.340 0.006 0.000 0.249 22 L C 1.601 178.466 176.870 -0.008 0.000 1.172 22 L CA -0.138 54.530 54.840 -0.287 0.000 0.980 22 L CB 0.284 42.032 42.059 -0.520 0.000 1.299 22 L HN -0.030 nan 8.230 nan 0.000 0.535 23 R N 1.474 121.949 120.500 -0.042 0.000 2.362 23 R HA 0.049 4.392 4.340 0.006 0.000 0.204 23 R C 0.186 176.532 176.300 0.078 0.000 1.088 23 R CA 0.330 56.437 56.100 0.012 0.000 1.121 23 R CB -0.467 29.817 30.300 -0.027 0.000 0.954 23 R HN 0.385 nan 8.270 nan 0.000 0.478 24 L N -2.483 118.849 121.223 0.183 0.000 2.334 24 L HA 0.416 4.759 4.340 0.006 0.000 0.270 24 L C -0.418 176.509 176.870 0.095 0.000 1.018 24 L CA -1.276 53.656 54.840 0.154 0.000 0.811 24 L CB 1.078 43.235 42.059 0.163 0.000 1.271 24 L HN -0.103 nan 8.230 nan 0.000 0.443 25 Q N 1.463 121.273 119.800 0.018 0.000 2.283 25 Q HA 0.040 4.384 4.340 0.006 0.000 0.301 25 Q C -1.693 173.977 176.000 -0.550 0.000 1.063 25 Q CA -0.981 54.712 55.803 -0.183 0.000 0.952 25 Q CB 0.434 29.141 28.738 -0.051 0.000 1.166 25 Q HN 0.493 nan 8.270 nan 0.000 0.381 26 P HA -0.224 nan 4.420 nan 0.000 0.218 26 P C 0.987 177.746 177.300 -0.903 0.000 1.146 26 P CA 1.121 63.149 63.100 -1.787 0.000 0.813 26 P CB 0.040 30.817 31.700 -1.539 0.000 0.778 27 I N -1.947 118.228 120.570 -0.660 0.000 2.530 27 I HA -0.262 3.912 4.170 0.006 0.000 0.257 27 I C 1.063 176.825 176.117 -0.592 0.000 1.179 27 I CA 1.619 62.557 61.300 -0.603 0.000 1.440 27 I CB -0.100 37.491 38.000 -0.683 0.000 1.087 27 I HN -0.016 nan 8.210 nan 0.000 0.440 28 Y N -0.890 119.307 120.300 -0.173 0.000 2.457 28 Y HA 0.067 4.620 4.550 0.004 0.000 0.263 28 Y C 0.400 176.384 175.900 0.140 0.000 1.164 28 Y CA -0.877 57.212 58.100 -0.018 0.000 1.274 28 Y CB -0.107 38.349 38.460 -0.006 0.000 1.097 28 Y HN 0.106 nan 8.280 nan 0.000 0.523 29 W N 2.281 123.597 121.300 0.027 0.000 2.210 29 W HA 0.229 4.891 4.660 0.004 0.000 0.330 29 W C 0.795 177.332 176.519 0.029 0.000 1.334 29 W CA -1.121 56.233 57.345 0.015 0.000 1.227 29 W CB 0.345 29.776 29.460 -0.048 0.000 1.178 29 W HN -0.063 nan 8.180 nan 0.000 0.560 30 S N 2.483 118.333 115.700 0.249 0.000 2.693 30 S HA 0.350 4.823 4.470 0.006 0.000 0.276 30 S C 1.340 176.027 174.600 0.146 0.000 1.192 30 S CA -0.656 57.640 58.200 0.160 0.000 0.994 30 S CB 1.542 64.810 63.200 0.114 0.000 1.012 30 S HN 0.555 nan 8.310 nan 0.000 0.550 31 R N 0.310 120.883 120.500 0.121 0.000 2.153 31 R HA -0.238 4.106 4.340 0.006 0.000 0.252 31 R C 1.443 177.808 176.300 0.108 0.000 1.158 31 R CA 2.381 58.553 56.100 0.120 0.000 0.975 31 R CB -0.663 29.695 30.300 0.097 0.000 0.871 31 R HN 0.883 nan 8.270 nan 0.000 0.450 32 D N -0.326 120.122 120.400 0.080 0.000 2.249 32 D HA -0.096 4.548 4.640 0.006 0.000 0.205 32 D C 1.138 177.452 176.300 0.024 0.000 0.962 32 D CA 0.936 54.970 54.000 0.057 0.000 0.860 32 D CB 0.023 40.848 40.800 0.042 0.000 0.955 32 D HN 0.217 nan 8.370 nan 0.000 0.505 33 D N -0.196 120.199 120.400 -0.009 0.000 2.117 33 D HA -0.125 4.519 4.640 0.006 0.000 0.197 33 D C 2.285 178.458 176.300 -0.212 0.000 0.987 33 D CA 0.657 54.547 54.000 -0.183 0.000 0.829 33 D CB -0.292 40.323 40.800 -0.308 0.000 0.961 33 D HN 0.142 nan 8.370 nan 0.000 0.460 34 V N 1.892 121.807 119.914 0.000 0.000 2.252 34 V HA -0.303 3.820 4.120 0.006 0.000 0.249 34 V C 2.638 178.863 176.094 0.219 0.000 1.056 34 V CA 2.108 64.516 62.300 0.179 0.000 1.022 34 V CB -0.929 31.047 31.823 0.254 0.000 0.641 34 V HN 0.204 nan 8.190 nan 0.000 0.445 35 A N -1.082 121.832 122.820 0.155 0.000 1.940 35 A HA -0.249 4.075 4.320 0.006 0.000 0.219 35 A C 2.149 179.803 177.584 0.117 0.000 1.176 35 A CA 1.689 53.810 52.037 0.141 0.000 0.631 35 A CB -0.440 18.626 19.000 0.110 0.000 0.814 35 A HN 0.545 nan 8.150 nan 0.000 0.446 36 Q N -2.020 117.832 119.800 0.085 0.000 2.230 36 Q HA -0.147 4.197 4.340 0.006 0.000 0.202 36 Q C 1.726 177.829 176.000 0.171 0.000 0.963 36 Q CA 1.228 57.092 55.803 0.101 0.000 0.866 36 Q CB -0.436 28.346 28.738 0.074 0.000 0.931 36 Q HN 0.955 nan 8.270 nan 0.000 0.452 37 W N 0.777 122.011 121.300 -0.109 0.000 2.476 37 W HA -0.027 4.637 4.660 0.007 0.000 0.281 37 W C 1.408 178.038 176.519 0.185 0.000 1.230 37 W CA 0.767 58.096 57.345 -0.028 0.000 1.287 37 W CB -0.167 29.078 29.460 -0.357 0.000 1.108 37 W HN 0.039 nan 8.180 nan 0.000 0.567 38 L N 0.921 122.157 121.223 0.022 0.000 2.072 38 L HA -0.152 4.191 4.340 0.006 0.000 0.205 38 L C 2.620 179.451 176.870 -0.066 0.000 1.079 38 L CA 1.730 56.475 54.840 -0.159 0.000 0.752 38 L CB -0.944 41.117 42.059 0.004 0.000 0.906 38 L HN -0.089 nan 8.230 nan 0.000 0.436 39 K N -0.382 120.043 120.400 0.042 0.000 2.097 39 K HA -0.258 4.065 4.320 0.006 0.000 0.206 39 K C 2.116 178.757 176.600 0.069 0.000 1.049 39 K CA 1.724 58.044 56.287 0.054 0.000 0.933 39 K CB -0.257 32.291 32.500 0.079 0.000 0.717 39 K HN 0.317 nan 8.250 nan 0.000 0.442 40 W N 0.887 122.150 121.300 -0.062 0.000 2.408 40 W HA -0.038 4.626 4.660 0.006 0.000 0.311 40 W C 1.938 178.398 176.519 -0.099 0.000 1.190 40 W CA 1.865 59.177 57.345 -0.055 0.000 1.321 40 W CB -0.579 28.880 29.460 -0.001 0.000 1.143 40 W HN 0.110 nan 8.180 nan 0.000 0.501 41 A N 0.371 123.021 122.820 -0.284 0.000 1.948 41 A HA -0.312 4.011 4.320 0.006 0.000 0.220 41 A C 1.999 179.436 177.584 -0.246 0.000 1.177 41 A CA 2.188 53.988 52.037 -0.394 0.000 0.636 41 A CB -1.157 17.589 19.000 -0.424 0.000 0.815 41 A HN 0.586 nan 8.150 nan 0.000 0.449 42 E N -0.345 119.732 120.200 -0.205 0.000 2.077 42 E HA -0.199 4.154 4.350 0.006 0.000 0.193 42 E C 1.764 178.265 176.600 -0.164 0.000 0.989 42 E CA 1.280 57.601 56.400 -0.131 0.000 0.800 42 E CB -0.114 29.538 29.700 -0.080 0.000 0.746 42 E HN 0.643 nan 8.360 nan 0.000 0.452 43 N N 0.433 118.999 118.700 -0.224 0.000 2.173 43 N HA -0.150 4.593 4.740 0.006 0.000 0.184 43 N C 1.825 177.111 175.510 -0.373 0.000 1.025 43 N CA 1.027 53.938 53.050 -0.231 0.000 0.852 43 N CB -0.291 38.097 38.487 -0.166 0.000 0.998 43 N HN 0.145 nan 8.380 nan 0.000 0.427 44 E N 0.494 120.286 120.200 -0.681 0.000 2.085 44 E HA -0.085 4.269 4.350 0.006 0.000 0.194 44 E C 0.939 176.943 176.600 -0.994 0.000 0.994 44 E CA 1.416 57.200 56.400 -1.028 0.000 0.801 44 E CB -0.185 28.371 29.700 -1.906 0.000 0.743 44 E HN 0.363 nan 8.360 nan 0.000 0.453 45 F N -0.677 119.036 119.950 -0.395 0.000 2.695 45 F HA 0.310 4.840 4.527 0.006 0.000 0.303 45 F C 0.585 176.277 175.800 -0.180 0.000 1.091 45 F CA 0.220 58.060 58.000 -0.267 0.000 1.300 45 F CB 0.486 39.319 39.000 -0.278 0.000 1.071 45 F HN -0.242 nan 8.300 nan 0.000 0.578 46 S N 1.299 116.957 115.700 -0.069 0.000 3.749 46 S HA -0.164 4.309 4.470 0.006 0.000 0.348 46 S C 0.204 174.787 174.600 -0.028 0.000 1.045 46 S CA -0.065 58.101 58.200 -0.057 0.000 1.051 46 S CB -2.054 61.117 63.200 -0.048 0.000 0.898 46 S HN 0.243 nan 8.310 nan 0.000 0.472 47 L N 0.596 121.805 121.223 -0.024 0.000 2.479 47 L HA 0.411 4.755 4.340 0.006 0.000 0.249 47 L C 1.470 178.327 176.870 -0.022 0.000 1.178 47 L CA -0.855 53.978 54.840 -0.013 0.000 0.811 47 L CB 0.219 42.271 42.059 -0.012 0.000 1.187 47 L HN 0.186 nan 8.230 nan 0.000 0.480 48 R N 0.648 121.142 120.500 -0.009 0.000 2.784 48 R HA 0.172 4.515 4.340 0.006 0.000 0.266 48 R C -2.251 174.045 176.300 -0.007 0.000 1.044 48 R CA -1.595 54.487 56.100 -0.031 0.000 1.151 48 R CB -0.458 29.809 30.300 -0.054 0.000 1.037 48 R HN 0.256 nan 8.270 nan 0.000 0.478 49 P HA 0.121 nan 4.420 nan 0.000 0.267 49 P C -0.490 176.834 177.300 0.040 0.000 1.205 49 P CA 0.495 63.599 63.100 0.005 0.000 0.765 49 P CB 0.294 31.993 31.700 -0.002 0.000 0.828 50 I N 2.042 122.644 120.570 0.054 0.000 2.439 50 I HA 0.196 4.370 4.170 0.006 0.000 0.285 50 I C 0.499 176.673 176.117 0.095 0.000 1.021 50 I CA -0.805 60.552 61.300 0.095 0.000 1.091 50 I CB 1.414 39.487 38.000 0.122 0.000 1.242 50 I HN 0.263 nan 8.210 nan 0.000 0.439 51 D N 4.275 124.730 120.400 0.091 0.000 2.583 51 D HA -0.074 4.569 4.640 0.006 0.000 0.232 51 D C 1.276 177.644 176.300 0.114 0.000 1.128 51 D CA 0.470 54.520 54.000 0.082 0.000 0.859 51 D CB 1.154 41.993 40.800 0.066 0.000 1.169 51 D HN 0.714 nan 8.370 nan 0.000 0.481 52 S N 3.663 119.422 115.700 0.098 0.000 2.382 52 S HA -0.189 4.285 4.470 0.006 0.000 0.228 52 S C 1.147 175.832 174.600 0.141 0.000 1.027 52 S CA 0.525 58.797 58.200 0.119 0.000 0.991 52 S CB -0.041 63.212 63.200 0.088 0.000 0.823 52 S HN 0.519 nan 8.310 nan 0.000 0.469 53 N N 1.627 120.389 118.700 0.103 0.000 2.482 53 N HA 0.148 4.892 4.740 0.006 0.000 0.220 53 N C 0.435 175.994 175.510 0.082 0.000 1.255 53 N CA 0.400 53.504 53.050 0.090 0.000 0.850 53 N CB -0.189 38.333 38.487 0.057 0.000 1.127 53 N HN 0.510 nan 8.380 nan 0.000 0.475 54 T N -0.943 113.692 114.554 0.134 0.000 3.031 54 T HA 0.151 4.504 4.350 0.006 0.000 0.254 54 T C 0.273 174.904 174.700 -0.116 0.000 1.060 54 T CA 0.571 62.695 62.100 0.041 0.000 1.135 54 T CB 0.118 69.067 68.868 0.136 0.000 0.896 54 T HN 0.121 nan 8.240 nan 0.000 0.472 55 F N 2.494 122.486 119.950 0.069 0.000 2.389 55 F HA 0.338 4.868 4.527 0.005 0.000 0.327 55 F C 0.182 176.023 175.800 0.067 0.000 1.204 55 F CA -1.141 56.895 58.000 0.060 0.000 1.209 55 F CB 0.286 39.349 39.000 0.106 0.000 1.460 55 F HN -0.011 nan 8.300 nan 0.000 0.537 56 E N 4.926 125.206 120.200 0.133 0.000 2.053 56 E HA 0.184 4.538 4.350 0.006 0.000 0.297 56 E C 0.149 176.811 176.600 0.103 0.000 1.173 56 E CA 0.040 56.504 56.400 0.107 0.000 1.219 56 E CB 0.012 29.747 29.700 0.058 0.000 1.103 56 E HN 0.631 nan 8.360 nan 0.000 0.476 57 M N -0.411 119.275 119.600 0.144 0.000 3.012 57 M HA 0.338 4.822 4.480 0.006 0.000 0.272 57 M C -1.595 174.792 176.300 0.145 0.000 1.187 57 M CA -1.248 54.127 55.300 0.124 0.000 0.813 57 M CB 1.515 34.187 32.600 0.120 0.000 1.626 57 M HN -0.014 nan 8.290 nan 0.000 0.507 58 N N 0.401 119.172 118.700 0.119 0.000 2.491 58 N HA 0.575 5.319 4.740 0.006 0.000 0.279 58 N C 0.801 176.388 175.510 0.128 0.000 1.236 58 N CA -0.035 53.096 53.050 0.135 0.000 0.982 58 N CB 0.127 38.678 38.487 0.107 0.000 1.194 58 N HN 0.872 nan 8.380 nan 0.000 0.582 59 G N -0.287 108.599 108.800 0.143 0.000 2.440 59 G HA2 -0.289 3.674 3.960 0.006 0.000 0.218 59 G HA3 -0.289 3.674 3.960 0.006 0.000 0.218 59 G C 1.253 176.105 174.900 -0.080 0.000 1.154 59 G CA 0.701 45.820 45.100 0.033 0.000 0.767 59 G HN 0.627 nan 8.290 nan 0.000 0.552 60 K N 0.257 120.612 120.400 -0.075 0.000 2.044 60 K HA -0.082 4.242 4.320 0.006 0.000 0.210 60 K C 2.911 179.489 176.600 -0.037 0.000 1.049 60 K CA 1.289 57.522 56.287 -0.090 0.000 0.927 60 K CB -0.215 32.242 32.500 -0.071 0.000 0.713 60 K HN 0.296 nan 8.250 nan 0.000 0.443 61 A N 0.735 123.560 122.820 0.007 0.000 1.930 61 A HA -0.096 4.227 4.320 0.006 0.000 0.215 61 A C 1.975 179.593 177.584 0.056 0.000 1.176 61 A CA 0.757 52.813 52.037 0.030 0.000 0.632 61 A CB -0.431 18.596 19.000 0.045 0.000 0.819 61 A HN 0.241 nan 8.150 nan 0.000 0.445 62 L N -0.024 121.245 121.223 0.077 0.000 2.129 62 L HA -0.152 4.191 4.340 0.006 0.000 0.212 62 L C 2.124 179.075 176.870 0.134 0.000 1.087 62 L CA 1.580 56.492 54.840 0.121 0.000 0.757 62 L CB -0.346 41.779 42.059 0.108 0.000 0.896 62 L HN 0.422 nan 8.230 nan 0.000 0.434 63 L N -1.637 119.608 121.223 0.037 0.000 2.465 63 L HA -0.148 4.195 4.340 0.006 0.000 0.224 63 L C 2.083 178.995 176.870 0.070 0.000 1.145 63 L CA 0.455 55.306 54.840 0.018 0.000 0.834 63 L CB -0.314 41.692 42.059 -0.088 0.000 0.944 63 L HN 0.317 nan 8.230 nan 0.000 0.451 64 L N -0.692 120.576 121.223 0.076 0.000 2.307 64 L HA 0.044 4.388 4.340 0.006 0.000 0.211 64 L C 0.976 177.917 176.870 0.119 0.000 1.099 64 L CA -0.025 54.858 54.840 0.073 0.000 0.816 64 L CB 0.032 42.113 42.059 0.036 0.000 0.952 64 L HN 0.148 nan 8.230 nan 0.000 0.455 65 L N 0.429 121.753 121.223 0.167 0.000 2.483 65 L HA 0.059 4.402 4.340 0.006 0.000 0.276 65 L C 0.900 177.971 176.870 0.335 0.000 1.213 65 L CA -0.119 54.837 54.840 0.193 0.000 0.843 65 L CB 0.371 42.498 42.059 0.114 0.000 1.107 65 L HN 0.204 nan 8.230 nan 0.000 0.487 66 T N -1.315 113.375 114.554 0.227 0.000 2.862 66 T HA 0.186 4.540 4.350 0.006 0.000 0.276 66 T C 0.889 175.640 174.700 0.085 0.000 0.974 66 T CA -0.804 61.392 62.100 0.160 0.000 0.966 66 T CB 1.510 70.405 68.868 0.045 0.000 1.072 66 T HN 0.607 nan 8.240 nan 0.000 0.538 67 K N 0.077 120.210 120.400 -0.444 0.000 2.026 67 K HA -0.172 4.151 4.320 0.006 0.000 0.208 67 K C 2.280 178.811 176.600 -0.115 0.000 1.048 67 K CA 1.572 57.430 56.287 -0.715 0.000 0.929 67 K CB -0.216 31.755 32.500 -0.882 0.000 0.713 67 K HN 0.804 nan 8.250 nan 0.000 0.439 68 E N 0.500 120.665 120.200 -0.058 0.000 2.097 68 E HA -0.259 4.095 4.350 0.006 0.000 0.196 68 E C 1.242 177.921 176.600 0.133 0.000 1.000 68 E CA 1.719 58.145 56.400 0.042 0.000 0.804 68 E CB -0.005 29.711 29.700 0.026 0.000 0.740 68 E HN 0.345 nan 8.360 nan 0.000 0.454 69 D N -0.341 120.132 120.400 0.122 0.000 2.097 69 D HA -0.135 4.508 4.640 0.006 0.000 0.197 69 D C 1.839 178.245 176.300 0.178 0.000 0.984 69 D CA 0.849 54.912 54.000 0.105 0.000 0.826 69 D CB -0.572 40.249 40.800 0.034 0.000 0.973 69 D HN 0.206 nan 8.370 nan 0.000 0.460 70 F N 1.426 121.498 119.950 0.203 0.000 2.120 70 F HA -0.158 4.373 4.527 0.007 0.000 0.300 70 F C 2.568 178.504 175.800 0.226 0.000 1.095 70 F CA 1.290 59.489 58.000 0.333 0.000 1.249 70 F CB -0.121 39.090 39.000 0.353 0.000 0.995 70 F HN -0.144 nan 8.300 nan 0.000 0.480 71 R N -1.640 119.051 120.500 0.319 0.000 2.189 71 R HA -0.192 4.151 4.340 0.006 0.000 0.223 71 R C 1.939 178.299 176.300 0.100 0.000 1.092 71 R CA 1.158 57.358 56.100 0.165 0.000 0.989 71 R CB -0.564 29.792 30.300 0.093 0.000 0.876 71 R HN 0.345 nan 8.270 nan 0.000 0.457 72 Y N 0.950 121.263 120.300 0.022 0.000 2.243 72 Y HA -0.093 4.461 4.550 0.006 0.000 0.293 72 Y C 2.238 178.102 175.900 -0.060 0.000 1.124 72 Y CA 1.427 59.509 58.100 -0.031 0.000 1.159 72 Y CB 0.203 38.634 38.460 -0.050 0.000 1.008 72 Y HN -0.139 nan 8.280 nan 0.000 0.527 73 R N -1.013 119.529 120.500 0.071 0.000 2.093 73 R HA 0.075 4.418 4.340 0.006 0.000 0.224 73 R C 0.079 176.380 176.300 0.003 0.000 1.101 73 R CA 1.087 57.133 56.100 -0.089 0.000 0.979 73 R CB 0.009 30.013 30.300 -0.494 0.000 0.877 73 R HN -0.018 nan 8.270 nan 0.000 0.441 74 S N 0.075 115.838 115.700 0.106 0.000 2.789 74 S HA 0.242 4.716 4.470 0.006 0.000 0.286 74 S C -2.247 172.374 174.600 0.035 0.000 1.153 74 S CA -1.150 57.122 58.200 0.121 0.000 1.084 74 S CB 2.128 65.477 63.200 0.248 0.000 1.036 74 S HN -0.101 nan 8.310 nan 0.000 0.484 75 P HA -0.122 nan 4.420 nan 0.000 0.217 75 P C 1.033 178.155 177.300 -0.296 0.000 1.150 75 P CA 1.310 64.233 63.100 -0.295 0.000 0.832 75 P CB 0.112 31.487 31.700 -0.542 0.000 0.787 76 H N -1.792 117.297 119.070 0.032 0.000 2.361 76 H HA 0.210 4.770 4.556 0.006 0.000 0.308 76 H C 1.919 177.268 175.328 0.035 0.000 1.053 76 H CA 1.321 57.385 56.048 0.025 0.000 1.377 76 H CB -0.509 29.262 29.762 0.015 0.000 1.434 76 H HN 0.078 nan 8.280 nan 0.000 0.548 77 S N 0.556 116.366 115.700 0.183 0.000 2.406 77 S HA -0.005 4.469 4.470 0.006 0.000 0.224 77 S C 2.346 177.025 174.600 0.130 0.000 1.030 77 S CA 0.527 58.800 58.200 0.122 0.000 0.958 77 S CB -0.496 62.775 63.200 0.118 0.000 0.811 77 S HN 0.590 nan 8.310 nan 0.000 0.489 78 G N 3.559 112.474 108.800 0.192 0.000 3.086 78 G HA2 -0.493 3.470 3.960 0.006 0.000 0.290 78 G HA3 -0.493 3.470 3.960 0.006 0.000 0.290 78 G C 1.019 176.053 174.900 0.222 0.000 1.055 78 G CA 2.150 47.413 45.100 0.271 0.000 0.824 78 G HN 0.710 nan 8.290 nan 0.000 0.953 79 D N 0.155 120.624 120.400 0.115 0.000 2.219 79 D HA -0.009 4.635 4.640 0.006 0.000 0.205 79 D C 2.325 178.652 176.300 0.044 0.000 0.970 79 D CA 1.405 55.446 54.000 0.068 0.000 0.851 79 D CB -0.510 40.308 40.800 0.029 0.000 0.943 79 D HN 0.334 nan 8.370 nan 0.000 0.488 80 V N 0.538 120.455 119.914 0.005 0.000 2.379 80 V HA -0.140 3.983 4.120 0.006 0.000 0.245 80 V C 2.689 178.706 176.094 -0.128 0.000 1.044 80 V CA 1.090 63.339 62.300 -0.085 0.000 1.036 80 V CB -0.563 31.191 31.823 -0.115 0.000 0.664 80 V HN 0.251 nan 8.190 nan 0.000 0.453 81 L N -1.276 119.910 121.223 -0.061 0.000 2.131 81 L HA -0.200 4.144 4.340 0.006 0.000 0.210 81 L C 2.463 179.282 176.870 -0.086 0.000 1.092 81 L CA 1.828 56.645 54.840 -0.039 0.000 0.759 81 L CB -0.606 41.519 42.059 0.110 0.000 0.903 81 L HN 0.401 nan 8.230 nan 0.000 0.435 82 Y N 0.957 120.968 120.300 -0.482 0.000 2.133 82 Y HA -0.229 4.324 4.550 0.005 0.000 0.287 82 Y C 2.662 178.388 175.900 -0.291 0.000 1.134 82 Y CA 1.568 59.231 58.100 -0.728 0.000 1.133 82 Y CB 0.060 38.151 38.460 -0.615 0.000 0.987 82 Y HN 0.075 nan 8.280 nan 0.000 0.502 83 E N 0.154 120.293 120.200 -0.102 0.000 2.153 83 E HA -0.187 4.166 4.350 0.006 0.000 0.194 83 E C 2.183 178.726 176.600 -0.095 0.000 0.988 83 E CA 1.080 57.415 56.400 -0.108 0.000 0.811 83 E CB -0.652 29.027 29.700 -0.033 0.000 0.746 83 E HN 0.488 nan 8.360 nan 0.000 0.466 84 L N 0.814 121.991 121.223 -0.076 0.000 2.017 84 L HA -0.156 4.187 4.340 0.006 0.000 0.208 84 L C 2.277 179.273 176.870 0.209 0.000 1.073 84 L CA 1.377 56.251 54.840 0.056 0.000 0.745 84 L CB -0.767 41.310 42.059 0.030 0.000 0.894 84 L HN 0.119 nan 8.230 nan 0.000 0.432 85 L N -0.516 120.785 121.223 0.129 0.000 2.017 85 L HA -0.207 4.137 4.340 0.006 0.000 0.208 85 L C 2.535 179.285 176.870 -0.199 0.000 1.073 85 L CA 1.720 56.510 54.840 -0.083 0.000 0.745 85 L CB -0.884 41.026 42.059 -0.248 0.000 0.894 85 L HN 0.373 nan 8.230 nan 0.000 0.432 86 Q N -0.912 118.708 119.800 -0.300 0.000 2.096 86 Q HA -0.304 4.040 4.340 0.006 0.000 0.204 86 Q C 2.293 178.228 176.000 -0.108 0.000 0.982 86 Q CA 2.228 57.875 55.803 -0.260 0.000 0.850 86 Q CB -0.889 27.664 28.738 -0.308 0.000 0.901 86 Q HN 0.753 nan 8.270 nan 0.000 0.422 87 H N 0.254 119.260 119.070 -0.107 0.000 2.387 87 H HA -0.016 4.543 4.556 0.006 0.000 0.299 87 H C 1.957 177.276 175.328 -0.015 0.000 1.090 87 H CA 1.434 57.460 56.048 -0.037 0.000 1.332 87 H CB -0.085 29.680 29.762 0.005 0.000 1.386 87 H HN 0.158 nan 8.280 nan 0.000 0.516 88 I N -0.128 120.461 120.570 0.031 0.000 2.202 88 I HA -0.244 3.930 4.170 0.006 0.000 0.242 88 I C 2.156 178.179 176.117 -0.156 0.000 1.091 88 I CA 0.909 62.193 61.300 -0.027 0.000 1.368 88 I CB -0.209 37.815 38.000 0.040 0.000 1.058 88 I HN 0.274 nan 8.210 nan 0.000 0.410 89 L N 0.647 121.753 121.223 -0.196 0.000 2.079 89 L HA -0.219 4.124 4.340 0.006 0.000 0.210 89 L C 2.558 179.326 176.870 -0.170 0.000 1.081 89 L CA 1.306 56.021 54.840 -0.208 0.000 0.752 89 L CB -0.710 41.219 42.059 -0.215 0.000 0.896 89 L HN 0.261 nan 8.230 nan 0.000 0.433 90 A N -1.261 121.453 122.820 -0.177 0.000 2.239 90 A HA -0.076 4.247 4.320 0.006 0.000 0.209 90 A C 1.860 179.344 177.584 -0.167 0.000 1.171 90 A CA 0.570 52.510 52.037 -0.162 0.000 0.768 90 A CB -0.183 18.721 19.000 -0.160 0.000 0.790 90 A HN 0.459 nan 8.150 nan 0.000 0.478 91 Q N -0.636 119.060 119.800 -0.174 0.000 1.509 91 Q HA 0.419 4.762 4.340 0.006 0.000 0.747 91 Q C 1.099 177.047 176.000 -0.087 0.000 0.916 91 Q CA 0.260 55.983 55.803 -0.133 0.000 0.831 91 Q CB -0.284 28.384 28.738 -0.116 0.000 2.274 91 Q HN 0.865 nan 8.270 nan 0.000 0.257 92 A N 0.000 122.779 122.820 -0.068 0.000 2.254 92 A HA 0.000 4.324 4.320 0.006 0.000 0.244 92 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 92 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 92 A HN 0.000 nan 8.150 nan 0.000 0.486