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 1rls_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYQLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.030 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 c N 1.292 119.871 118.600 -0.035 0.000 2.536 2 c HA 0.412 4.982 4.570 0.000 0.000 0.396 2 c C 1.344 175.390 174.090 -0.074 0.000 1.279 2 c CA -0.193 56.118 56.329 -0.030 0.000 2.148 2 c CB 0.151 42.648 42.510 -0.021 0.000 2.584 2 c HN 0.879 nan 8.230 nan 0.000 0.579 3 D N -0.153 120.202 120.400 -0.075 0.000 2.183 3 D HA 0.022 4.662 4.640 0.000 0.000 0.205 3 D C -0.312 175.622 176.300 -0.611 0.000 0.962 3 D CA 1.602 55.432 54.000 -0.284 0.000 0.849 3 D CB 0.190 40.872 40.800 -0.197 0.000 0.978 3 D HN 0.656 nan 8.370 nan 0.000 0.488 4 Y N -0.410 119.936 120.300 0.078 0.000 2.406 4 Y HA 0.311 4.861 4.550 0.000 0.000 0.340 4 Y C -0.216 175.746 175.900 0.103 0.000 0.975 4 Y CA -0.718 57.436 58.100 0.090 0.000 1.056 4 Y CB 2.305 40.836 38.460 0.119 0.000 1.210 4 Y HN -0.423 nan 8.280 nan 0.000 0.448 5 T N 2.866 117.524 114.554 0.175 0.000 2.809 5 T HA 0.329 4.679 4.350 0.000 0.000 0.296 5 T C -0.920 173.863 174.700 0.138 0.000 1.015 5 T CA -0.426 61.739 62.100 0.110 0.000 0.954 5 T CB -0.092 68.800 68.868 0.040 0.000 0.950 5 T HN 0.640 nan 8.240 nan 0.000 0.450 6 c N 4.302 122.998 118.600 0.160 0.000 2.206 6 c HA 0.747 5.317 4.570 0.000 0.000 0.324 6 c C 1.672 175.820 174.090 0.096 0.000 1.120 6 c CA -0.182 56.238 56.329 0.151 0.000 1.546 6 c CB -1.092 41.557 42.510 0.233 0.000 2.023 6 c HN 1.271 nan 8.230 nan 0.000 0.448 7 G N 4.080 112.924 108.800 0.073 0.000 2.574 7 G HA2 -0.298 3.662 3.960 0.000 0.000 0.301 7 G HA3 -0.298 3.662 3.960 0.000 0.000 0.301 7 G C 1.121 176.035 174.900 0.025 0.000 1.166 7 G CA 0.598 45.728 45.100 0.050 0.000 0.971 7 G HN 0.649 nan 8.290 nan 0.000 0.542 8 S N 1.467 117.173 115.700 0.010 0.000 2.548 8 S HA 0.154 4.624 4.470 0.000 0.000 0.215 8 S C 0.757 175.323 174.600 -0.056 0.000 0.976 8 S CA 0.566 58.756 58.200 -0.016 0.000 0.908 8 S CB -0.033 63.159 63.200 -0.013 0.000 0.781 8 S HN 0.623 nan 8.310 nan 0.000 0.519 9 N N 0.873 119.532 118.700 -0.068 0.000 2.514 9 N HA 0.354 5.094 4.740 0.000 0.000 0.277 9 N C -0.990 174.331 175.510 -0.314 0.000 1.126 9 N CA -0.232 52.683 53.050 -0.226 0.000 0.978 9 N CB 0.955 39.313 38.487 -0.216 0.000 1.106 9 N HN 0.103 nan 8.380 nan 0.000 0.461 10 c N 3.814 122.144 118.600 -0.451 0.000 2.298 10 c HA 0.494 5.064 4.570 0.000 0.000 0.323 10 c C -1.265 172.545 174.090 -0.466 0.000 1.284 10 c CA -0.612 55.525 56.329 -0.321 0.000 1.577 10 c CB -1.407 41.001 42.510 -0.171 0.000 2.249 10 c HN 0.636 nan 8.230 nan 0.000 0.497 11 Y N 3.686 124.036 120.300 0.083 0.000 2.446 11 Y HA 0.558 5.108 4.550 0.000 0.000 0.345 11 Y C 0.772 176.748 175.900 0.128 0.000 0.984 11 Y CA -0.397 57.769 58.100 0.109 0.000 1.058 11 Y CB 1.768 40.308 38.460 0.133 0.000 1.220 11 Y HN 0.732 nan 8.280 nan 0.000 0.455 12 S N -0.323 115.537 115.700 0.266 0.000 2.707 12 S HA 0.302 4.772 4.470 0.000 0.000 0.276 12 S C 0.848 175.583 174.600 0.224 0.000 1.179 12 S CA -0.426 57.877 58.200 0.171 0.000 0.992 12 S CB 1.475 64.736 63.200 0.102 0.000 1.030 12 S HN 0.616 nan 8.310 nan 0.000 0.554 13 S N 0.910 116.710 115.700 0.167 0.000 2.402 13 S HA -0.087 4.383 4.470 0.000 0.000 0.229 13 S C 2.213 176.873 174.600 0.099 0.000 1.021 13 S CA 1.341 59.642 58.200 0.168 0.000 0.974 13 S CB -0.732 62.533 63.200 0.109 0.000 0.800 13 S HN 0.877 nan 8.310 nan 0.000 0.484 14 S N 1.920 117.668 115.700 0.080 0.000 2.383 14 S HA -0.118 4.352 4.470 0.000 0.000 0.227 14 S C 1.372 176.009 174.600 0.061 0.000 1.026 14 S CA 1.052 59.285 58.200 0.054 0.000 0.981 14 S CB -0.518 62.709 63.200 0.045 0.000 0.818 14 S HN 0.373 nan 8.310 nan 0.000 0.472 15 D N 1.703 122.161 120.400 0.097 0.000 2.097 15 D HA -0.047 4.593 4.640 0.000 0.000 0.195 15 D C 2.209 178.525 176.300 0.026 0.000 0.989 15 D CA 1.155 55.219 54.000 0.107 0.000 0.827 15 D CB -0.544 40.397 40.800 0.234 0.000 0.966 15 D HN 0.321 nan 8.370 nan 0.000 0.456 16 V N 1.685 121.600 119.914 0.002 0.000 2.261 16 V HA -0.260 3.860 4.120 0.000 0.000 0.246 16 V C 2.734 178.786 176.094 -0.070 0.000 1.047 16 V CA 2.194 64.433 62.300 -0.102 0.000 1.015 16 V CB -0.795 30.924 31.823 -0.174 0.000 0.642 16 V HN 0.274 nan 8.190 nan 0.000 0.446 17 S N -0.657 115.023 115.700 -0.034 0.000 2.399 17 S HA -0.216 4.254 4.470 0.000 0.000 0.231 17 S C 1.882 176.452 174.600 -0.050 0.000 1.022 17 S CA 1.927 60.097 58.200 -0.050 0.000 0.983 17 S CB -0.768 62.411 63.200 -0.035 0.000 0.803 17 S HN 0.591 nan 8.310 nan 0.000 0.480 18 T N 2.454 116.998 114.554 -0.016 0.000 2.812 18 T HA 0.198 4.548 4.350 0.000 0.000 0.264 18 T C 2.257 176.968 174.700 0.018 0.000 1.042 18 T CA 1.154 63.254 62.100 -0.001 0.000 1.140 18 T CB -0.763 68.123 68.868 0.030 0.000 0.870 18 T HN 0.618 nan 8.240 nan 0.000 0.445 19 A N 1.488 124.339 122.820 0.051 0.000 1.851 19 A HA -0.215 4.105 4.320 0.000 0.000 0.216 19 A C 2.289 179.929 177.584 0.094 0.000 1.195 19 A CA 2.063 54.214 52.037 0.189 0.000 0.622 19 A CB -0.944 18.137 19.000 0.135 0.000 0.831 19 A HN 0.547 nan 8.150 nan 0.000 0.444 20 Q N -0.612 119.163 119.800 -0.042 0.000 2.045 20 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 20 Q C 2.216 177.948 176.000 -0.447 0.000 0.991 20 Q CA 2.111 57.767 55.803 -0.243 0.000 0.851 20 Q CB -0.404 28.216 28.738 -0.197 0.000 0.911 20 Q HN 0.608 nan 8.270 nan 0.000 0.418 21 A N 0.650 123.300 122.820 -0.283 0.000 1.908 21 A HA -0.178 4.142 4.320 0.000 0.000 0.218 21 A C 2.286 179.691 177.584 -0.298 0.000 1.181 21 A CA 1.901 53.791 52.037 -0.246 0.000 0.627 21 A CB -1.093 17.823 19.000 -0.140 0.000 0.818 21 A HN 0.601 nan 8.150 nan 0.000 0.445 22 A N -0.501 122.138 122.820 -0.301 0.000 1.877 22 A HA 0.101 4.421 4.320 0.000 0.000 0.216 22 A C 2.457 179.568 177.584 -0.789 0.000 1.186 22 A CA 2.080 53.902 52.037 -0.358 0.000 0.620 22 A CB -1.493 17.462 19.000 -0.075 0.000 0.822 22 A HN 0.752 nan 8.150 nan 0.000 0.443 23 G N -1.791 106.228 108.800 -1.303 0.000 2.459 23 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 23 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 23 G C 1.586 176.036 174.900 -0.750 0.000 1.183 23 G CA 1.303 45.480 45.100 -1.540 0.000 0.776 23 G HN 0.535 nan 8.290 nan 0.000 0.552 24 Y N 1.168 120.838 120.300 -1.050 0.000 2.224 24 Y HA -0.164 4.386 4.550 0.000 0.000 0.289 24 Y C 3.003 178.712 175.900 -0.318 0.000 1.146 24 Y CA 2.092 59.749 58.100 -0.739 0.000 1.182 24 Y CB -0.265 37.732 38.460 -0.771 0.000 0.983 24 Y HN 0.300 nan 8.280 nan 0.000 0.524 25 Q N 0.015 119.610 119.800 -0.340 0.000 2.030 25 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 25 Q C 2.059 177.888 176.000 -0.284 0.000 0.986 25 Q CA 1.887 57.522 55.803 -0.280 0.000 0.843 25 Q CB -0.741 27.873 28.738 -0.206 0.000 0.904 25 Q HN 0.436 nan 8.270 nan 0.000 0.420 26 L N 0.602 121.653 121.223 -0.286 0.000 2.042 26 L HA -0.209 4.131 4.340 0.000 0.000 0.210 26 L C 2.504 179.264 176.870 -0.184 0.000 1.076 26 L CA 2.191 56.917 54.840 -0.190 0.000 0.749 26 L CB -1.646 40.317 42.059 -0.160 0.000 0.893 26 L HN 0.574 nan 8.230 nan 0.000 0.432 27 H N -0.116 118.778 119.070 -0.294 0.000 2.290 27 H HA -0.161 4.395 4.556 0.000 0.000 0.298 27 H C 1.879 176.979 175.328 -0.379 0.000 1.087 27 H CA 1.675 57.528 56.048 -0.326 0.000 1.291 27 H CB 0.433 30.004 29.762 -0.318 0.000 1.369 27 H HN 0.234 nan 8.280 nan 0.000 0.492 28 E N 0.609 120.396 120.200 -0.689 0.000 2.118 28 E HA -0.127 4.223 4.350 0.000 0.000 0.195 28 E C 1.712 178.078 176.600 -0.390 0.000 0.992 28 E CA 1.004 57.048 56.400 -0.594 0.000 0.804 28 E CB -0.257 29.141 29.700 -0.505 0.000 0.741 28 E HN 0.586 nan 8.360 nan 0.000 0.458 29 D N -0.972 119.245 120.400 -0.305 0.000 2.355 29 D HA 0.065 4.705 4.640 0.000 0.000 0.218 29 D C 0.928 177.125 176.300 -0.172 0.000 1.004 29 D CA 0.871 54.752 54.000 -0.198 0.000 0.880 29 D CB 0.279 40.992 40.800 -0.144 0.000 0.911 29 D HN 0.278 nan 8.370 nan 0.000 0.528 30 G N 1.245 109.918 108.800 -0.212 0.000 2.176 30 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 30 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 30 G C 0.070 174.930 174.900 -0.066 0.000 1.024 30 G CA 0.138 45.150 45.100 -0.146 0.000 0.755 30 G HN 0.350 nan 8.290 nan 0.000 0.507 31 E N -0.261 119.907 120.200 -0.053 0.000 2.222 31 E HA 0.739 5.089 4.350 0.000 0.000 0.267 31 E C 0.509 177.148 176.600 0.065 0.000 0.963 31 E CA -0.049 56.353 56.400 0.003 0.000 0.837 31 E CB 1.539 31.235 29.700 -0.007 0.000 1.183 31 E HN 0.421 nan 8.360 nan 0.000 0.403 32 T N -2.195 112.425 114.554 0.110 0.000 2.865 32 T HA 0.698 5.048 4.350 0.000 0.000 0.294 32 T C -0.975 173.866 174.700 0.236 0.000 1.119 32 T CA -0.742 61.481 62.100 0.204 0.000 1.007 32 T CB 1.399 70.385 68.868 0.197 0.000 1.225 32 T HN 0.200 nan 8.240 nan 0.000 0.515 33 V N 0.515 120.650 119.914 0.367 0.000 2.841 33 V HA 0.823 4.943 4.120 0.000 0.000 0.310 33 V C 0.593 176.942 176.094 0.426 0.000 1.090 33 V CA 0.761 63.277 62.300 0.362 0.000 0.930 33 V CB 1.198 33.300 31.823 0.465 0.000 1.014 33 V HN 1.804 nan 8.190 nan 0.000 0.425 34 G N 3.797 112.768 108.800 0.285 0.000 2.756 34 G HA2 -0.139 3.821 3.960 0.000 0.000 0.678 34 G HA3 -0.139 3.821 3.960 0.000 0.000 0.678 34 G C 0.598 175.629 174.900 0.218 0.000 1.349 34 G CA 0.007 45.296 45.100 0.316 0.000 0.847 34 G HN 0.868 nan 8.290 nan 0.000 0.548 35 S N -0.309 115.505 115.700 0.191 0.000 2.453 35 S HA -0.031 4.439 4.470 0.000 0.000 0.231 35 S C 1.807 176.446 174.600 0.065 0.000 1.005 35 S CA 1.497 59.764 58.200 0.112 0.000 0.949 35 S CB -0.213 63.048 63.200 0.101 0.000 0.774 35 S HN 0.576 nan 8.310 nan 0.000 0.510 36 N N 0.779 119.514 118.700 0.058 0.000 2.280 36 N HA 0.136 4.876 4.740 0.000 0.000 0.192 36 N C -0.719 174.639 175.510 -0.253 0.000 1.109 36 N CA -0.072 52.901 53.050 -0.129 0.000 0.855 36 N CB 0.345 38.762 38.487 -0.117 0.000 0.974 36 N HN 0.007 nan 8.380 nan 0.000 0.482 37 S N 0.956 116.630 115.700 -0.043 0.000 3.312 37 S HA -0.226 4.244 4.470 0.000 0.000 0.423 37 S C -0.881 173.827 174.600 0.180 0.000 0.840 37 S CA 0.406 58.663 58.200 0.095 0.000 1.357 37 S CB -1.486 61.761 63.200 0.078 0.000 0.969 37 S HN 0.322 nan 8.310 nan 0.000 0.641 38 Y N 2.227 122.778 120.300 0.419 0.000 2.352 38 Y HA 0.529 5.079 4.550 0.000 0.000 0.326 38 Y C -1.715 174.527 175.900 0.571 0.000 1.166 38 Y CA -2.189 56.160 58.100 0.416 0.000 1.182 38 Y CB 0.825 39.422 38.460 0.227 0.000 1.216 38 Y HN 0.212 nan 8.280 nan 0.000 0.474 39 P HA 0.179 nan 4.420 nan 0.000 0.276 39 P C -1.085 176.444 177.300 0.381 0.000 1.244 39 P CA 0.087 63.529 63.100 0.570 0.000 0.801 39 P CB 1.143 33.135 31.700 0.488 0.000 1.006 40 H N -2.488 116.802 119.070 0.367 0.000 3.017 40 H HA 0.362 4.918 4.556 0.000 0.000 0.346 40 H C -0.859 174.646 175.328 0.294 0.000 1.286 40 H CA -1.037 55.177 56.048 0.277 0.000 1.120 40 H CB 0.514 30.354 29.762 0.130 0.000 1.860 40 H HN 0.011 nan 8.280 nan 0.000 0.542 41 K N 0.959 121.600 120.400 0.402 0.000 2.485 41 K HA -0.005 4.315 4.320 0.000 0.000 0.277 41 K C -0.958 175.720 176.600 0.130 0.000 0.990 41 K CA -0.073 56.266 56.287 0.087 0.000 0.994 41 K CB -0.309 32.188 32.500 -0.006 0.000 0.906 41 K HN 0.550 nan 8.250 nan 0.000 0.488 42 Y N 2.542 122.759 120.300 -0.138 0.000 2.402 42 Y HA 0.279 4.829 4.550 0.000 0.000 0.332 42 Y C 0.929 176.764 175.900 -0.109 0.000 0.960 42 Y CA -0.961 57.075 58.100 -0.108 0.000 1.228 42 Y CB 0.578 38.938 38.460 -0.166 0.000 1.120 42 Y HN 0.681 nan 8.280 nan 0.000 0.491 43 N N 3.476 121.725 118.700 -0.753 0.000 2.381 43 N HA -0.178 4.562 4.740 0.000 0.000 0.182 43 N C 0.315 175.429 175.510 -0.660 0.000 1.025 43 N CA 1.257 53.880 53.050 -0.713 0.000 0.888 43 N CB -0.152 37.677 38.487 -1.096 0.000 0.965 43 N HN 0.801 nan 8.380 nan 0.000 0.438 44 N N -0.610 117.505 118.700 -0.975 0.000 2.780 44 N HA -0.212 4.528 4.740 0.000 0.000 0.248 44 N C -0.003 175.372 175.510 -0.224 0.000 1.102 44 N CA 0.173 52.985 53.050 -0.398 0.000 0.697 44 N CB -1.645 36.906 38.487 0.106 0.000 1.028 44 N HN 0.178 nan 8.380 nan 0.000 0.554 45 Y N 0.005 120.177 120.300 -0.213 0.000 2.241 45 Y HA -0.148 4.402 4.550 0.000 0.000 0.286 45 Y C 2.115 177.923 175.900 -0.153 0.000 1.166 45 Y CA 1.631 59.654 58.100 -0.129 0.000 1.203 45 Y CB -0.337 38.077 38.460 -0.077 0.000 0.977 45 Y HN 0.341 nan 8.280 nan 0.000 0.529 46 E N -0.751 119.403 120.200 -0.077 0.000 2.153 46 E HA 0.016 4.366 4.350 0.000 0.000 0.194 46 E C 1.816 178.129 176.600 -0.479 0.000 0.988 46 E CA 1.084 57.267 56.400 -0.362 0.000 0.811 46 E CB -0.476 28.706 29.700 -0.863 0.000 0.746 46 E HN 0.424 nan 8.360 nan 0.000 0.466 47 G N 0.128 108.705 108.800 -0.372 0.000 2.212 47 G HA2 -0.266 3.694 3.960 0.000 0.000 0.255 47 G HA3 -0.266 3.694 3.960 0.000 0.000 0.255 47 G C -0.320 174.370 174.900 -0.349 0.000 1.062 47 G CA -0.216 44.724 45.100 -0.267 0.000 0.815 47 G HN 0.097 nan 8.290 nan 0.000 0.497 48 F N 0.147 119.870 119.950 -0.379 0.000 2.506 48 F HA 0.321 4.848 4.527 0.000 0.000 0.351 48 F C 1.232 176.644 175.800 -0.648 0.000 1.136 48 F CA -0.390 57.216 58.000 -0.656 0.000 1.298 48 F CB 0.572 38.819 39.000 -1.255 0.000 1.145 48 F HN 0.076 nan 8.300 nan 0.000 0.593 49 D N 2.463 122.737 120.400 -0.210 0.000 2.801 49 D HA 0.135 4.775 4.640 0.000 0.000 0.232 49 D C -0.539 175.748 176.300 -0.021 0.000 1.128 49 D CA 0.026 53.973 54.000 -0.087 0.000 1.003 49 D CB -0.570 40.220 40.800 -0.016 0.000 1.110 49 D HN 0.059 nan 8.370 nan 0.000 0.477 50 F N 0.342 120.321 119.950 0.050 0.000 2.506 50 F HA 0.048 4.575 4.527 0.000 0.000 0.351 50 F C 1.999 177.835 175.800 0.059 0.000 1.136 50 F CA -0.668 57.328 58.000 -0.006 0.000 1.298 50 F CB 0.820 39.725 39.000 -0.158 0.000 1.145 50 F HN 0.083 nan 8.300 nan 0.000 0.593 51 S N 0.270 116.126 115.700 0.261 0.000 2.540 51 S HA 0.303 4.773 4.470 0.000 0.000 0.218 51 S C -0.028 174.665 174.600 0.154 0.000 0.977 51 S CA 0.137 58.438 58.200 0.168 0.000 0.918 51 S CB -0.800 62.469 63.200 0.115 0.000 0.806 51 S HN 0.429 nan 8.310 nan 0.000 0.496 52 V N -0.718 119.311 119.914 0.192 0.000 2.994 52 V HA 0.824 4.944 4.120 0.000 0.000 0.318 52 V C -0.132 176.103 176.094 0.236 0.000 1.085 52 V CA -0.897 61.498 62.300 0.159 0.000 0.998 52 V CB 1.410 33.299 31.823 0.111 0.000 1.063 52 V HN 0.273 nan 8.190 nan 0.000 0.447 53 S N 1.678 117.441 115.700 0.105 0.000 2.669 53 S HA 0.587 5.057 4.470 0.000 0.000 0.270 53 S C 0.354 174.734 174.600 -0.366 0.000 1.225 53 S CA -0.291 57.899 58.200 -0.015 0.000 0.991 53 S CB 1.068 64.240 63.200 -0.048 0.000 0.987 53 S HN 1.234 nan 8.310 nan 0.000 0.552 54 S N 1.478 116.769 115.700 -0.682 0.000 2.645 54 S HA 0.485 4.955 4.470 0.000 0.000 0.266 54 S C -2.521 171.798 174.600 -0.467 0.000 1.258 54 S CA -1.184 56.356 58.200 -1.100 0.000 0.990 54 S CB -0.811 61.842 63.200 -0.911 0.000 0.967 54 S HN 0.629 nan 8.310 nan 0.000 0.556 55 P HA 0.254 nan 4.420 nan 0.000 0.272 55 P C -1.395 175.432 177.300 -0.788 0.000 1.223 55 P CA -0.166 62.593 63.100 -0.568 0.000 0.784 55 P CB 0.108 31.595 31.700 -0.356 0.000 0.923 56 Y N 0.551 120.508 120.300 -0.570 0.000 2.457 56 Y HA 0.491 5.042 4.550 0.000 0.000 0.333 56 Y C 0.082 175.374 175.900 -1.014 0.000 1.119 56 Y CA -0.254 57.491 58.100 -0.591 0.000 1.143 56 Y CB 1.311 39.626 38.460 -0.242 0.000 1.230 56 Y HN 0.281 nan 8.280 nan 0.000 0.469 57 Y N -0.092 119.992 120.300 -0.361 0.000 2.457 57 Y HA 0.384 4.934 4.550 0.000 0.000 0.343 57 Y C -0.497 175.025 175.900 -0.629 0.000 0.994 57 Y CA -1.567 56.189 58.100 -0.574 0.000 1.031 57 Y CB 1.939 39.757 38.460 -1.070 0.000 1.246 57 Y HN 0.549 nan 8.280 nan 0.000 0.449 58 E N 2.810 122.905 120.200 -0.175 0.000 2.191 58 E HA 0.401 4.751 4.350 0.000 0.000 0.274 58 E C -1.452 175.200 176.600 0.086 0.000 0.948 58 E CA -0.847 55.452 56.400 -0.169 0.000 0.802 58 E CB 2.688 32.281 29.700 -0.180 0.000 1.137 58 E HN 0.690 nan 8.360 nan 0.000 0.397 59 W N 3.801 125.007 121.300 -0.158 0.000 3.259 59 W HA 0.323 4.983 4.660 0.000 0.000 0.331 59 W C -3.115 173.201 176.519 -0.339 0.000 1.144 59 W CA -2.352 54.917 57.345 -0.127 0.000 1.227 59 W CB 2.035 31.612 29.460 0.195 0.000 1.371 59 W HN 0.416 nan 8.180 nan 0.000 0.491 60 P HA 0.160 nan 4.420 nan 0.000 0.269 60 P C -0.654 176.188 177.300 -0.763 0.000 1.209 60 P CA 0.453 62.918 63.100 -1.059 0.000 0.776 60 P CB 1.101 31.913 31.700 -1.479 0.000 0.876 61 I N 2.864 123.154 120.570 -0.467 0.000 2.498 61 I HA 0.354 4.524 4.170 0.000 0.000 0.290 61 I C -1.260 174.750 176.117 -0.178 0.000 1.032 61 I CA -1.046 60.058 61.300 -0.328 0.000 1.073 61 I CB 1.060 38.777 38.000 -0.471 0.000 1.251 61 I HN 0.094 nan 8.210 nan 0.000 0.426 62 L N 6.269 127.482 121.223 -0.016 0.000 2.317 62 L HA 0.386 4.726 4.340 0.000 0.000 0.281 62 L C 1.328 178.355 176.870 0.262 0.000 1.024 62 L CA -0.520 54.382 54.840 0.102 0.000 0.810 62 L CB 1.934 44.036 42.059 0.071 0.000 1.240 62 L HN 0.731 nan 8.230 nan 0.000 0.427 63 S N -0.606 115.226 115.700 0.219 0.000 2.474 63 S HA -0.145 4.325 4.470 0.000 0.000 0.235 63 S C 1.640 176.277 174.600 0.061 0.000 0.997 63 S CA 0.933 59.195 58.200 0.104 0.000 0.949 63 S CB -0.260 62.946 63.200 0.010 0.000 0.766 63 S HN 0.800 nan 8.310 nan 0.000 0.517 64 S N 0.462 116.210 115.700 0.079 0.000 2.489 64 S HA 0.379 4.849 4.470 0.000 0.000 0.228 64 S C 1.823 176.462 174.600 0.065 0.000 0.995 64 S CA 0.593 58.825 58.200 0.054 0.000 0.934 64 S CB -0.830 62.399 63.200 0.048 0.000 0.771 64 S HN 1.439 nan 8.310 nan 0.000 0.522 65 G N 0.949 109.811 108.800 0.104 0.000 2.176 65 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 65 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 65 G C -0.352 174.600 174.900 0.088 0.000 0.979 65 G CA 0.185 45.348 45.100 0.105 0.000 0.641 65 G HN 0.552 nan 8.290 nan 0.000 0.530 66 D N -0.135 120.311 120.400 0.078 0.000 2.354 66 D HA 0.518 5.158 4.640 0.000 0.000 0.247 66 D C 0.702 177.058 176.300 0.093 0.000 1.138 66 D CA -0.275 53.767 54.000 0.070 0.000 0.958 66 D CB 1.586 42.416 40.800 0.051 0.000 1.144 66 D HN 0.129 nan 8.370 nan 0.000 0.458 67 V N 1.725 121.703 119.914 0.107 0.000 2.498 67 V HA 0.005 4.125 4.120 0.000 0.000 0.279 67 V C -0.102 176.092 176.094 0.165 0.000 1.048 67 V CA -0.699 61.712 62.300 0.184 0.000 0.967 67 V CB 0.549 32.499 31.823 0.212 0.000 0.988 67 V HN 0.391 nan 8.190 nan 0.000 0.473 68 Y N 4.570 124.875 120.300 0.009 0.000 2.805 68 Y HA 0.075 4.625 4.550 0.000 0.000 0.331 68 Y C 1.269 177.186 175.900 0.028 0.000 1.241 68 Y CA 0.842 58.837 58.100 -0.175 0.000 1.546 68 Y CB 0.800 38.823 38.460 -0.729 0.000 1.248 68 Y HN 0.734 nan 8.280 nan 0.000 0.559 69 S N 3.037 118.366 115.700 -0.619 0.000 2.900 69 S HA 0.623 5.093 4.470 0.000 0.000 0.253 69 S C 0.251 174.529 174.600 -0.537 0.000 1.029 69 S CA -0.063 57.916 58.200 -0.368 0.000 1.096 69 S CB -0.010 63.114 63.200 -0.126 0.000 1.067 69 S HN 1.493 nan 8.310 nan 0.000 0.610 70 G N -0.506 107.600 108.800 -1.158 0.000 2.357 70 G HA2 0.488 4.448 3.960 0.000 0.000 0.643 70 G HA3 0.488 4.448 3.960 0.000 0.000 0.643 70 G C 0.076 174.805 174.900 -0.285 0.000 1.358 70 G CA -0.154 44.622 45.100 -0.540 0.000 0.986 70 G HN 1.834 nan 8.290 nan 0.000 0.620 71 G N -1.013 107.799 108.800 0.020 0.000 2.681 71 G HA2 0.285 4.245 3.960 0.000 0.000 0.220 71 G HA3 0.285 4.245 3.960 0.000 0.000 0.220 71 G C 0.606 175.657 174.900 0.251 0.000 1.353 71 G CA 0.765 45.924 45.100 0.099 0.000 0.872 71 G HN 2.313 nan 8.290 nan 0.000 0.557 72 S N 1.402 117.212 115.700 0.183 0.000 2.537 72 S HA 0.445 4.915 4.470 0.000 0.000 0.286 72 S C -0.087 174.641 174.600 0.213 0.000 1.299 72 S CA 0.132 58.436 58.200 0.173 0.000 1.067 72 S CB 0.865 64.126 63.200 0.102 0.000 0.864 72 S HN 0.657 nan 8.310 nan 0.000 0.494 73 P HA 0.245 nan 4.420 nan 0.000 0.255 73 P C 0.910 178.114 177.300 -0.160 0.000 1.248 73 P CA 0.549 63.508 63.100 -0.235 0.000 0.807 73 P CB -0.472 30.866 31.700 -0.605 0.000 1.150 74 G N 0.939 109.729 108.800 -0.017 0.000 2.598 74 G HA2 -0.180 3.780 3.960 0.000 0.000 0.244 74 G HA3 -0.180 3.780 3.960 0.000 0.000 0.244 74 G C 0.813 175.743 174.900 0.049 0.000 1.302 74 G CA 0.003 45.114 45.100 0.019 0.000 0.903 74 G HN 0.358 nan 8.290 nan 0.000 0.575 75 A N -0.853 122.016 122.820 0.081 0.000 2.252 75 A HA 0.457 4.777 4.320 0.000 0.000 0.213 75 A C 0.626 178.269 177.584 0.097 0.000 1.188 75 A CA 1.438 53.570 52.037 0.158 0.000 0.863 75 A CB 0.124 19.210 19.000 0.143 0.000 0.893 75 A HN 0.617 nan 8.150 nan 0.000 0.495 76 D N 0.608 121.017 120.400 0.017 0.000 2.181 76 D HA 0.580 5.220 4.640 0.000 0.000 0.248 76 D C -0.173 176.003 176.300 -0.207 0.000 1.020 76 D CA -0.085 53.885 54.000 -0.051 0.000 0.891 76 D CB 1.100 41.898 40.800 -0.003 0.000 1.187 76 D HN 0.008 nan 8.370 nan 0.000 0.443 77 R N 0.282 120.619 120.500 -0.273 0.000 2.698 77 R HA 0.473 4.814 4.340 0.000 0.000 0.275 77 R C -0.746 175.314 176.300 -0.400 0.000 1.001 77 R CA -0.987 54.888 56.100 -0.375 0.000 0.896 77 R CB 1.664 31.684 30.300 -0.467 0.000 1.218 77 R HN 0.352 nan 8.270 nan 0.000 0.462 78 V N -0.862 118.872 119.914 -0.301 0.000 2.539 78 V HA 0.722 4.842 4.120 0.000 0.000 0.292 78 V C -0.182 175.779 176.094 -0.222 0.000 1.045 78 V CA -0.641 61.515 62.300 -0.240 0.000 0.945 78 V CB 1.901 33.652 31.823 -0.120 0.000 0.993 78 V HN 0.338 nan 8.190 nan 0.000 0.464 79 V N 6.578 126.291 119.914 -0.336 0.000 2.407 79 V HA 0.645 4.765 4.120 0.000 0.000 0.291 79 V C -0.298 175.631 176.094 -0.275 0.000 1.018 79 V CA -0.271 61.743 62.300 -0.476 0.000 0.842 79 V CB 0.700 32.020 31.823 -0.839 0.000 0.996 79 V HN 1.001 nan 8.190 nan 0.000 0.426 80 F N 3.160 123.027 119.950 -0.139 0.000 2.611 80 F HA 0.879 5.406 4.527 0.000 0.000 0.324 80 F C -0.229 175.618 175.800 0.079 0.000 1.061 80 F CA -1.040 56.919 58.000 -0.068 0.000 0.954 80 F CB 1.431 40.394 39.000 -0.060 0.000 1.301 80 F HN 0.468 nan 8.300 nan 0.000 0.482 81 N N -0.087 118.767 118.700 0.255 0.000 2.725 81 N HA 0.247 4.987 4.740 0.000 0.000 0.312 81 N C 0.391 176.119 175.510 0.364 0.000 1.295 81 N CA -0.441 52.725 53.050 0.193 0.000 0.914 81 N CB 0.423 38.956 38.487 0.075 0.000 1.177 81 N HN 0.750 nan 8.380 nan 0.000 0.601 82 E N -0.710 119.664 120.200 0.291 0.000 2.204 82 E HA -0.036 4.314 4.350 0.000 0.000 0.195 82 E C 0.300 177.108 176.600 0.348 0.000 0.990 82 E CA 1.132 57.764 56.400 0.387 0.000 0.821 82 E CB -0.249 29.609 29.700 0.263 0.000 0.750 82 E HN 0.483 nan 8.360 nan 0.000 0.477 83 N N 0.807 119.594 118.700 0.146 0.000 2.370 83 N HA -0.038 4.702 4.740 0.000 0.000 0.198 83 N C -0.193 175.182 175.510 -0.225 0.000 1.156 83 N CA 0.269 53.326 53.050 0.012 0.000 0.839 83 N CB 0.070 38.562 38.487 0.008 0.000 0.989 83 N HN 0.102 nan 8.380 nan 0.000 0.468 84 N N 1.092 119.516 118.700 -0.460 0.000 2.754 84 N HA -0.207 4.533 4.740 0.000 0.000 0.248 84 N C -1.097 174.230 175.510 -0.304 0.000 1.093 84 N CA 0.573 53.144 53.050 -0.799 0.000 0.699 84 N CB -1.248 36.448 38.487 -1.318 0.000 1.016 84 N HN 0.432 nan 8.380 nan 0.000 0.552 85 Q N 0.082 119.815 119.800 -0.112 0.000 2.241 85 Q HA 0.404 4.744 4.340 0.000 0.000 0.254 85 Q C -0.092 175.894 176.000 -0.022 0.000 0.917 85 Q CA -0.991 54.778 55.803 -0.057 0.000 0.919 85 Q CB 1.599 30.327 28.738 -0.016 0.000 1.237 85 Q HN 0.341 nan 8.270 nan 0.000 0.434 86 L N 1.944 123.136 121.223 -0.051 0.000 2.361 86 L HA 0.196 4.536 4.340 0.000 0.000 0.278 86 L C 0.406 177.204 176.870 -0.119 0.000 1.113 86 L CA 0.627 55.420 54.840 -0.077 0.000 0.849 86 L CB 0.647 42.651 42.059 -0.091 0.000 1.155 86 L HN 0.845 nan 8.230 nan 0.000 0.452 87 A N 3.734 126.403 122.820 -0.251 0.000 1.956 87 A HA 0.664 4.984 4.320 0.000 0.000 0.212 87 A C 0.955 178.234 177.584 -0.508 0.000 1.188 87 A CA 0.839 52.587 52.037 -0.482 0.000 0.675 87 A CB -0.412 18.031 19.000 -0.928 0.000 0.845 87 A HN 1.028 nan 8.150 nan 0.000 0.455 88 G N -2.597 105.910 108.800 -0.488 0.000 2.320 88 G HA2 0.429 4.389 3.960 0.000 0.000 0.297 88 G HA3 0.429 4.389 3.960 0.000 0.000 0.297 88 G C -1.782 172.851 174.900 -0.445 0.000 1.344 88 G CA -0.041 44.855 45.100 -0.340 0.000 0.851 88 G HN 0.577 nan 8.290 nan 0.000 0.567 89 V N 1.234 120.896 119.914 -0.420 0.000 2.444 89 V HA 0.727 4.847 4.120 0.000 0.000 0.294 89 V C 0.378 176.262 176.094 -0.351 0.000 1.022 89 V CA -0.518 61.504 62.300 -0.463 0.000 0.850 89 V CB 0.979 32.412 31.823 -0.650 0.000 0.992 89 V HN 0.978 nan 8.190 nan 0.000 0.426 90 I N 1.523 121.858 120.570 -0.391 0.000 3.002 90 I HA 0.961 5.131 4.170 0.000 0.000 0.310 90 I C -0.604 175.444 176.117 -0.116 0.000 1.087 90 I CA -0.439 60.667 61.300 -0.323 0.000 1.017 90 I CB 2.737 40.376 38.000 -0.601 0.000 1.226 90 I HN 0.568 nan 8.210 nan 0.000 0.443 91 T N -0.061 114.580 114.554 0.145 0.000 2.853 91 T HA 0.398 4.749 4.350 0.000 0.000 0.311 91 T C -0.021 174.832 174.700 0.254 0.000 1.307 91 T CA -0.379 61.848 62.100 0.212 0.000 1.019 91 T CB 1.291 70.236 68.868 0.128 0.000 1.264 91 T HN 0.746 nan 8.240 nan 0.000 0.497 92 H N 1.359 120.499 119.070 0.117 0.000 2.551 92 H HA 0.186 4.742 4.556 0.000 0.000 0.266 92 H C 0.662 175.984 175.328 -0.011 0.000 0.964 92 H CA 0.494 56.483 56.048 -0.098 0.000 1.180 92 H CB 0.094 29.747 29.762 -0.182 0.000 1.408 92 H HN 0.451 nan 8.280 nan 0.000 0.563 93 T N 0.513 115.158 114.554 0.153 0.000 2.784 93 T HA 0.278 4.628 4.350 0.000 0.000 0.291 93 T C 1.192 175.947 174.700 0.092 0.000 0.942 93 T CA 0.752 62.913 62.100 0.102 0.000 1.161 93 T CB 0.444 69.366 68.868 0.089 0.000 0.885 93 T HN 0.598 nan 8.240 nan 0.000 0.534 94 G N 2.155 110.997 108.800 0.070 0.000 2.157 94 G HA2 -0.004 3.956 3.960 0.000 0.000 0.248 94 G HA3 -0.004 3.956 3.960 0.000 0.000 0.248 94 G C 0.107 175.051 174.900 0.074 0.000 0.979 94 G CA -0.170 44.969 45.100 0.064 0.000 0.650 94 G HN 1.153 nan 8.290 nan 0.000 0.529 95 A N -0.099 122.769 122.820 0.080 0.000 2.355 95 A HA 0.915 5.235 4.320 0.000 0.000 0.324 95 A C 0.489 178.097 177.584 0.041 0.000 1.117 95 A CA 0.641 52.727 52.037 0.081 0.000 0.785 95 A CB 1.270 20.344 19.000 0.123 0.000 1.254 95 A HN 1.887 nan 8.150 nan 0.000 0.453 96 S N 1.501 117.219 115.700 0.029 0.000 2.592 96 S HA 0.558 5.028 4.470 0.000 0.000 0.271 96 S C 1.096 175.685 174.600 -0.018 0.000 1.326 96 S CA 0.365 58.567 58.200 0.003 0.000 1.024 96 S CB 0.532 63.734 63.200 0.003 0.000 0.921 96 S HN 2.654 nan 8.310 nan 0.000 0.527 97 G N 2.881 111.656 108.800 -0.042 0.000 2.685 97 G HA2 -0.361 3.599 3.960 0.000 0.000 0.329 97 G HA3 -0.361 3.599 3.960 0.000 0.000 0.329 97 G C 0.508 175.320 174.900 -0.148 0.000 1.271 97 G CA 0.591 45.647 45.100 -0.074 0.000 1.003 97 G HN 0.812 nan 8.290 nan 0.000 0.549 98 N N 2.475 121.093 118.700 -0.136 0.000 2.268 98 N HA 0.082 4.822 4.740 0.000 0.000 0.204 98 N C 0.496 175.962 175.510 -0.072 0.000 1.124 98 N CA 0.019 52.937 53.050 -0.220 0.000 0.838 98 N CB -0.192 38.221 38.487 -0.124 0.000 0.994 98 N HN 0.446 nan 8.380 nan 0.000 0.489 99 N N 0.260 118.956 118.700 -0.007 0.000 2.354 99 N HA 0.161 4.901 4.740 0.000 0.000 0.246 99 N C -0.316 175.187 175.510 -0.011 0.000 1.285 99 N CA 0.395 53.489 53.050 0.073 0.000 0.925 99 N CB 0.551 39.094 38.487 0.093 0.000 1.174 99 N HN -0.092 nan 8.380 nan 0.000 0.478 100 F N -0.504 119.624 119.950 0.297 0.000 2.575 100 F HA 0.583 5.110 4.527 0.000 0.000 0.330 100 F C 0.444 176.467 175.800 0.372 0.000 1.056 100 F CA -0.763 57.405 58.000 0.279 0.000 0.964 100 F CB 1.507 40.694 39.000 0.312 0.000 1.258 100 F HN -0.031 nan 8.300 nan 0.000 0.484 101 V N 0.535 120.788 119.914 0.565 0.000 3.159 101 V HA 0.337 4.457 4.120 0.000 0.000 0.308 101 V C -0.888 175.332 176.094 0.210 0.000 1.190 101 V CA -0.847 61.716 62.300 0.438 0.000 1.037 101 V CB 2.505 34.482 31.823 0.257 0.000 1.060 101 V HN 0.731 nan 8.190 nan 0.000 0.437 102 E N 0.702 120.935 120.200 0.055 0.000 2.349 102 E HA 0.342 4.692 4.350 0.000 0.000 0.265 102 E C -0.923 175.667 176.600 -0.016 0.000 1.064 102 E CA -0.416 55.885 56.400 -0.165 0.000 0.886 102 E CB 1.162 30.740 29.700 -0.202 0.000 1.036 102 E HN 0.717 nan 8.360 nan 0.000 0.413 103 c N 2.324 120.917 118.600 -0.012 0.000 2.536 103 c HA 0.266 4.836 4.570 0.000 0.000 0.396 103 c C 1.083 175.244 174.090 0.117 0.000 1.279 103 c CA -0.608 55.776 56.329 0.092 0.000 2.148 103 c CB -0.187 42.413 42.510 0.149 0.000 2.584 103 c HN 0.755 nan 8.230 nan 0.000 0.579 104 T N 0.000 114.611 114.554 0.095 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.130 62.100 0.050 0.000 1.349 104 T CB 0.000 68.888 68.868 0.033 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658