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 1trp_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNWEGFDF DATA SEQUENCE SVSSPYYEYP 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 0.000 177.569 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.029 0.000 0.831 2 c N 1.144 119.725 118.600 -0.032 0.000 2.319 2 c HA 0.537 5.108 4.570 0.001 0.000 0.335 2 c C 1.044 175.100 174.090 -0.057 0.000 1.274 2 c CA -0.410 55.906 56.329 -0.023 0.000 1.806 2 c CB 0.486 42.982 42.510 -0.024 0.000 2.329 2 c HN 0.851 nan 8.230 nan 0.000 0.524 3 D N 0.220 120.591 120.400 -0.048 0.000 2.213 3 D HA 0.017 4.658 4.640 0.001 0.000 0.205 3 D C -0.410 175.581 176.300 -0.516 0.000 0.961 3 D CA 1.552 55.411 54.000 -0.235 0.000 0.853 3 D CB 0.265 40.981 40.800 -0.139 0.000 0.967 3 D HN 0.665 nan 8.370 nan 0.000 0.496 4 Y N -0.545 119.778 120.300 0.039 0.000 2.396 4 Y HA 0.286 4.836 4.550 0.001 0.000 0.332 4 Y C -0.368 175.571 175.900 0.066 0.000 1.034 4 Y CA -0.742 57.394 58.100 0.059 0.000 1.057 4 Y CB 2.273 40.791 38.460 0.097 0.000 1.220 4 Y HN -0.426 nan 8.280 nan 0.000 0.440 5 T N 2.898 117.548 114.554 0.161 0.000 2.833 5 T HA 0.314 4.664 4.350 0.001 0.000 0.297 5 T C -0.885 173.876 174.700 0.101 0.000 1.015 5 T CA -0.421 61.723 62.100 0.072 0.000 0.963 5 T CB 0.045 68.921 68.868 0.013 0.000 0.955 5 T HN 0.659 nan 8.240 nan 0.000 0.449 6 c N 4.284 122.949 118.600 0.108 0.000 2.170 6 c HA 0.684 5.255 4.570 0.001 0.000 0.339 6 c C 1.822 175.954 174.090 0.069 0.000 1.056 6 c CA -0.211 56.203 56.329 0.141 0.000 1.535 6 c CB -1.294 41.401 42.510 0.308 0.000 1.785 6 c HN 1.260 nan 8.230 nan 0.000 0.440 7 G N 3.611 112.443 108.800 0.053 0.000 2.793 7 G HA2 -0.369 3.592 3.960 0.001 0.000 0.334 7 G HA3 -0.369 3.592 3.960 0.001 0.000 0.334 7 G C 1.488 176.388 174.900 0.001 0.000 1.186 7 G CA 1.037 46.157 45.100 0.033 0.000 0.960 7 G HN 0.548 nan 8.290 nan 0.000 0.562 8 S N 1.523 117.217 115.700 -0.011 0.000 2.486 8 S HA 0.152 4.622 4.470 0.001 0.000 0.220 8 S C 0.835 175.374 174.600 -0.101 0.000 1.011 8 S CA 0.399 58.576 58.200 -0.039 0.000 0.921 8 S CB -0.181 63.005 63.200 -0.023 0.000 0.785 8 S HN 0.596 nan 8.310 nan 0.000 0.517 9 N N 1.172 119.780 118.700 -0.155 0.000 2.514 9 N HA 0.162 4.902 4.740 0.001 0.000 0.277 9 N C -0.823 174.374 175.510 -0.522 0.000 1.126 9 N CA 0.007 52.815 53.050 -0.403 0.000 0.978 9 N CB 1.097 39.258 38.487 -0.543 0.000 1.106 9 N HN 0.120 nan 8.380 nan 0.000 0.461 10 c N 4.305 122.597 118.600 -0.514 0.000 2.251 10 c HA 0.494 5.065 4.570 0.001 0.000 0.323 10 c C -1.009 172.857 174.090 -0.373 0.000 1.241 10 c CA -0.592 55.545 56.329 -0.320 0.000 1.601 10 c CB -1.914 40.499 42.510 -0.160 0.000 2.251 10 c HN 0.536 nan 8.230 nan 0.000 0.488 11 Y N 3.707 124.048 120.300 0.067 0.000 2.409 11 Y HA 0.577 5.128 4.550 0.001 0.000 0.339 11 Y C 0.693 176.671 175.900 0.129 0.000 1.033 11 Y CA -0.418 57.730 58.100 0.080 0.000 1.094 11 Y CB 1.724 40.220 38.460 0.059 0.000 1.210 11 Y HN 0.706 nan 8.280 nan 0.000 0.456 12 S N -0.115 115.740 115.700 0.258 0.000 2.681 12 S HA 0.340 4.811 4.470 0.001 0.000 0.299 12 S C 0.951 175.679 174.600 0.214 0.000 1.113 12 S CA -0.350 57.960 58.200 0.183 0.000 1.013 12 S CB 1.669 64.929 63.200 0.099 0.000 1.076 12 S HN 0.636 nan 8.310 nan 0.000 0.534 13 S N 1.258 117.068 115.700 0.182 0.000 2.374 13 S HA -0.135 4.336 4.470 0.001 0.000 0.227 13 S C 2.035 176.686 174.600 0.084 0.000 1.037 13 S CA 1.871 60.177 58.200 0.177 0.000 1.024 13 S CB -0.824 62.441 63.200 0.108 0.000 0.861 13 S HN 0.780 nan 8.310 nan 0.000 0.456 14 S N 0.539 116.275 115.700 0.060 0.000 2.399 14 S HA -0.139 4.332 4.470 0.001 0.000 0.231 14 S C 1.506 176.118 174.600 0.020 0.000 1.022 14 S CA 1.283 59.500 58.200 0.028 0.000 0.983 14 S CB -0.462 62.753 63.200 0.026 0.000 0.803 14 S HN 0.457 nan 8.310 nan 0.000 0.480 15 D N 0.596 121.024 120.400 0.046 0.000 2.084 15 D HA -0.054 4.586 4.640 0.001 0.000 0.196 15 D C 2.137 178.405 176.300 -0.053 0.000 0.985 15 D CA 1.090 55.109 54.000 0.032 0.000 0.826 15 D CB -0.685 40.190 40.800 0.125 0.000 0.978 15 D HN 0.238 nan 8.370 nan 0.000 0.456 16 V N 0.809 120.669 119.914 -0.090 0.000 2.282 16 V HA -0.252 3.869 4.120 0.001 0.000 0.249 16 V C 2.624 178.624 176.094 -0.156 0.000 1.057 16 V CA 1.986 64.159 62.300 -0.212 0.000 1.032 16 V CB -0.611 31.021 31.823 -0.319 0.000 0.645 16 V HN 0.180 nan 8.190 nan 0.000 0.447 17 S N -0.953 114.688 115.700 -0.098 0.000 2.370 17 S HA -0.223 4.247 4.470 0.001 0.000 0.226 17 S C 2.071 176.609 174.600 -0.104 0.000 1.033 17 S CA 2.311 60.452 58.200 -0.098 0.000 1.011 17 S CB -0.343 62.821 63.200 -0.061 0.000 0.852 17 S HN 0.723 nan 8.310 nan 0.000 0.457 18 T N 1.743 116.254 114.554 -0.072 0.000 2.737 18 T HA 0.074 4.425 4.350 0.001 0.000 0.265 18 T C 2.066 176.730 174.700 -0.060 0.000 1.038 18 T CA 1.228 63.294 62.100 -0.057 0.000 1.144 18 T CB -0.612 68.243 68.868 -0.022 0.000 0.866 18 T HN 0.499 nan 8.240 nan 0.000 0.434 19 A N 1.377 124.168 122.820 -0.048 0.000 1.877 19 A HA -0.180 4.141 4.320 0.001 0.000 0.216 19 A C 2.279 179.823 177.584 -0.067 0.000 1.186 19 A CA 1.988 54.041 52.037 0.028 0.000 0.620 19 A CB -0.850 18.151 19.000 0.001 0.000 0.822 19 A HN 0.588 nan 8.150 nan 0.000 0.443 20 Q N -0.402 119.299 119.800 -0.165 0.000 2.096 20 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 20 Q C 2.069 177.769 176.000 -0.500 0.000 0.982 20 Q CA 1.906 57.496 55.803 -0.355 0.000 0.850 20 Q CB -0.370 28.188 28.738 -0.301 0.000 0.901 20 Q HN 0.583 nan 8.270 nan 0.000 0.422 21 A N 0.459 123.094 122.820 -0.308 0.000 1.969 21 A HA 0.001 4.321 4.320 0.001 0.000 0.218 21 A C 2.233 179.671 177.584 -0.244 0.000 1.169 21 A CA 1.388 53.275 52.037 -0.250 0.000 0.635 21 A CB -0.756 18.150 19.000 -0.157 0.000 0.810 21 A HN 0.571 nan 8.150 nan 0.000 0.445 22 A N -0.422 122.242 122.820 -0.260 0.000 1.898 22 A HA 0.190 4.511 4.320 0.001 0.000 0.216 22 A C 2.368 179.635 177.584 -0.529 0.000 1.181 22 A CA 1.764 53.627 52.037 -0.290 0.000 0.620 22 A CB -1.251 17.648 19.000 -0.168 0.000 0.819 22 A HN 0.640 nan 8.150 nan 0.000 0.442 23 G N -1.968 106.359 108.800 -0.788 0.000 2.404 23 G HA2 -0.235 3.725 3.960 0.001 0.000 0.215 23 G HA3 -0.235 3.725 3.960 0.001 0.000 0.215 23 G C 1.557 176.319 174.900 -0.230 0.000 1.174 23 G CA 1.155 45.827 45.100 -0.714 0.000 0.780 23 G HN 0.530 nan 8.290 nan 0.000 0.537 24 Y N 1.584 121.477 120.300 -0.677 0.000 2.352 24 Y HA -0.052 4.499 4.550 0.001 0.000 0.292 24 Y C 2.673 178.507 175.900 -0.110 0.000 1.136 24 Y CA 1.834 59.724 58.100 -0.350 0.000 1.227 24 Y CB 0.086 38.212 38.460 -0.555 0.000 0.991 24 Y HN 0.220 nan 8.280 nan 0.000 0.545 25 K N 0.508 120.837 120.400 -0.118 0.000 2.025 25 K HA -0.110 4.211 4.320 0.001 0.000 0.207 25 K C 1.757 178.282 176.600 -0.126 0.000 1.049 25 K CA 1.880 58.104 56.287 -0.105 0.000 0.933 25 K CB -0.717 31.727 32.500 -0.095 0.000 0.714 25 K HN 0.427 nan 8.250 nan 0.000 0.438 26 L N -0.098 121.055 121.223 -0.117 0.000 1.976 26 L HA -0.161 4.180 4.340 0.001 0.000 0.209 26 L C 2.616 179.437 176.870 -0.082 0.000 1.071 26 L CA 1.868 56.669 54.840 -0.065 0.000 0.746 26 L CB -0.915 41.132 42.059 -0.020 0.000 0.890 26 L HN 0.415 nan 8.230 nan 0.000 0.432 27 H N 0.183 119.157 119.070 -0.160 0.000 2.394 27 H HA -0.243 4.314 4.556 0.001 0.000 0.297 27 H C 2.166 177.305 175.328 -0.315 0.000 1.113 27 H CA 2.148 58.052 56.048 -0.240 0.000 1.277 27 H CB 0.064 29.635 29.762 -0.319 0.000 1.370 27 H HN 0.321 nan 8.280 nan 0.000 0.506 28 E N -0.746 119.182 120.200 -0.454 0.000 2.107 28 E HA -0.125 4.226 4.350 0.001 0.000 0.191 28 E C 1.188 177.619 176.600 -0.282 0.000 0.982 28 E CA 1.073 57.214 56.400 -0.432 0.000 0.809 28 E CB 0.170 29.686 29.700 -0.307 0.000 0.756 28 E HN 0.644 nan 8.360 nan 0.000 0.459 29 D N -0.984 119.296 120.400 -0.199 0.000 2.323 29 D HA 0.009 4.650 4.640 0.001 0.000 0.209 29 D C 1.016 177.241 176.300 -0.126 0.000 0.973 29 D CA 0.988 54.910 54.000 -0.129 0.000 0.874 29 D CB 0.379 41.129 40.800 -0.084 0.000 0.930 29 D HN 0.310 nan 8.370 nan 0.000 0.521 30 G N 1.189 109.891 108.800 -0.164 0.000 2.204 30 G HA2 -0.261 3.700 3.960 0.001 0.000 0.244 30 G HA3 -0.261 3.700 3.960 0.001 0.000 0.244 30 G C -0.210 174.659 174.900 -0.052 0.000 1.062 30 G CA -0.133 44.892 45.100 -0.126 0.000 0.798 30 G HN 0.328 nan 8.290 nan 0.000 0.496 31 E N -0.146 120.035 120.200 -0.032 0.000 2.244 31 E HA 0.722 5.073 4.350 0.001 0.000 0.266 31 E C 0.575 177.214 176.600 0.066 0.000 0.914 31 E CA -0.215 56.193 56.400 0.014 0.000 0.794 31 E CB 1.667 31.372 29.700 0.008 0.000 1.210 31 E HN 0.355 nan 8.360 nan 0.000 0.414 32 T N -1.887 112.723 114.554 0.093 0.000 2.919 32 T HA 0.748 5.099 4.350 0.001 0.000 0.282 32 T C -0.591 174.215 174.700 0.177 0.000 1.020 32 T CA -0.827 61.368 62.100 0.158 0.000 0.994 32 T CB 1.288 70.238 68.868 0.138 0.000 1.180 32 T HN 0.206 nan 8.240 nan 0.000 0.566 33 V N 0.318 120.384 119.914 0.254 0.000 2.737 33 V HA 0.658 4.779 4.120 0.001 0.000 0.298 33 V C 0.197 176.482 176.094 0.318 0.000 1.163 33 V CA 0.679 63.122 62.300 0.239 0.000 0.925 33 V CB 0.938 32.917 31.823 0.259 0.000 1.037 33 V HN 1.740 nan 8.190 nan 0.000 0.433 34 G N 4.315 113.228 108.800 0.189 0.000 2.592 34 G HA2 -0.041 3.919 3.960 0.001 0.000 0.684 34 G HA3 -0.041 3.919 3.960 0.001 0.000 0.684 34 G C 0.568 175.569 174.900 0.168 0.000 1.291 34 G CA 0.140 45.389 45.100 0.247 0.000 0.891 34 G HN 1.572 nan 8.290 nan 0.000 0.544 35 S N -0.557 115.237 115.700 0.158 0.000 2.527 35 S HA 0.046 4.517 4.470 0.001 0.000 0.222 35 S C 1.294 175.906 174.600 0.020 0.000 0.985 35 S CA 1.137 59.384 58.200 0.079 0.000 0.921 35 S CB 0.096 63.340 63.200 0.074 0.000 0.772 35 S HN 0.592 nan 8.310 nan 0.000 0.529 36 N N 1.239 119.927 118.700 -0.020 0.000 2.230 36 N HA 0.193 4.934 4.740 0.001 0.000 0.202 36 N C -0.609 174.718 175.510 -0.304 0.000 1.119 36 N CA 0.168 53.072 53.050 -0.243 0.000 0.851 36 N CB 0.435 38.691 38.487 -0.385 0.000 0.990 36 N HN 0.206 nan 8.380 nan 0.000 0.497 37 S N 1.139 116.795 115.700 -0.073 0.000 3.527 37 S HA -0.211 4.259 4.470 0.001 0.000 0.409 37 S C -0.605 174.091 174.600 0.159 0.000 0.900 37 S CA 0.350 58.589 58.200 0.064 0.000 1.320 37 S CB -1.750 61.481 63.200 0.052 0.000 0.915 37 S HN 0.323 nan 8.310 nan 0.000 0.575 38 Y N 1.558 122.082 120.300 0.375 0.000 2.299 38 Y HA 0.481 5.031 4.550 0.001 0.000 0.326 38 Y C -1.510 174.682 175.900 0.486 0.000 1.164 38 Y CA -2.038 56.294 58.100 0.387 0.000 1.234 38 Y CB 0.633 39.220 38.460 0.212 0.000 1.219 38 Y HN 0.169 nan 8.280 nan 0.000 0.497 39 P HA 0.258 nan 4.420 nan 0.000 0.284 39 P C -1.228 176.295 177.300 0.372 0.000 1.258 39 P CA -0.265 63.156 63.100 0.537 0.000 0.824 39 P CB 1.760 33.748 31.700 0.481 0.000 1.038 40 H N -1.226 118.050 119.070 0.343 0.000 3.024 40 H HA 0.724 5.281 4.556 0.001 0.000 0.305 40 H C -0.613 174.830 175.328 0.192 0.000 1.506 40 H CA -1.135 55.055 56.048 0.237 0.000 1.324 40 H CB 0.171 29.991 29.762 0.097 0.000 1.925 40 H HN 0.015 nan 8.280 nan 0.000 0.661 41 K N -0.083 120.478 120.400 0.267 0.000 2.174 41 K HA 0.214 4.535 4.320 0.001 0.000 0.275 41 K C -1.429 175.212 176.600 0.069 0.000 1.015 41 K CA -0.582 55.678 56.287 -0.045 0.000 0.933 41 K CB 0.489 32.907 32.500 -0.137 0.000 1.025 41 K HN 0.501 nan 8.250 nan 0.000 0.463 42 Y N 2.170 122.369 120.300 -0.169 0.000 2.335 42 Y HA 0.194 4.744 4.550 0.001 0.000 0.339 42 Y C 0.264 176.081 175.900 -0.139 0.000 0.987 42 Y CA -0.612 57.397 58.100 -0.152 0.000 1.140 42 Y CB 0.616 38.974 38.460 -0.170 0.000 1.173 42 Y HN 0.703 nan 8.280 nan 0.000 0.486 43 N N 3.406 121.594 118.700 -0.852 0.000 2.207 43 N HA -0.073 4.668 4.740 0.001 0.000 0.182 43 N C -0.208 174.921 175.510 -0.634 0.000 1.020 43 N CA 1.062 53.714 53.050 -0.662 0.000 0.858 43 N CB -0.018 38.126 38.487 -0.571 0.000 0.991 43 N HN 0.820 nan 8.380 nan 0.000 0.427 44 N N -1.606 116.368 118.700 -1.209 0.000 3.022 44 N HA -0.105 4.635 4.740 0.001 0.000 0.246 44 N C -0.626 174.730 175.510 -0.256 0.000 1.119 44 N CA -0.161 52.499 53.050 -0.650 0.000 0.681 44 N CB -0.920 37.489 38.487 -0.130 0.000 1.037 44 N HN 0.294 nan 8.380 nan 0.000 0.561 45 W N 0.494 121.614 121.300 -0.300 0.000 2.425 45 W HA 0.007 4.667 4.660 0.001 0.000 0.277 45 W C 1.941 178.332 176.519 -0.213 0.000 1.231 45 W CA 0.844 58.080 57.345 -0.181 0.000 1.248 45 W CB -0.519 28.880 29.460 -0.103 0.000 1.117 45 W HN 0.311 nan 8.180 nan 0.000 0.568 46 E N -0.486 119.640 120.200 -0.123 0.000 2.204 46 E HA 0.039 4.390 4.350 0.001 0.000 0.195 46 E C 1.800 178.081 176.600 -0.531 0.000 0.990 46 E CA 1.405 57.549 56.400 -0.426 0.000 0.821 46 E CB -0.768 28.321 29.700 -1.019 0.000 0.750 46 E HN 0.140 nan 8.360 nan 0.000 0.477 47 G N 0.612 109.150 108.800 -0.437 0.000 2.326 47 G HA2 -0.261 3.699 3.960 0.001 0.000 0.286 47 G HA3 -0.261 3.699 3.960 0.001 0.000 0.286 47 G C -0.458 174.247 174.900 -0.326 0.000 1.096 47 G CA -0.184 44.743 45.100 -0.288 0.000 1.003 47 G HN 0.080 nan 8.290 nan 0.000 0.503 48 F N -0.003 119.765 119.950 -0.304 0.000 2.399 48 F HA 0.446 4.974 4.527 0.001 0.000 0.342 48 F C 0.863 176.310 175.800 -0.588 0.000 1.106 48 F CA -1.413 56.306 58.000 -0.469 0.000 1.196 48 F CB 1.075 39.678 39.000 -0.663 0.000 1.163 48 F HN 0.095 nan 8.300 nan 0.000 0.547 49 D N 2.902 123.231 120.400 -0.118 0.000 2.524 49 D HA 0.179 4.820 4.640 0.001 0.000 0.222 49 D C -0.701 175.604 176.300 0.009 0.000 1.142 49 D CA -0.281 53.675 54.000 -0.072 0.000 0.973 49 D CB -0.474 40.331 40.800 0.009 0.000 1.025 49 D HN 0.013 nan 8.370 nan 0.000 0.519 50 F N 1.056 121.064 119.950 0.097 0.000 2.506 50 F HA 0.257 4.785 4.527 0.001 0.000 0.351 50 F C 2.140 177.985 175.800 0.075 0.000 1.136 50 F CA -0.593 57.428 58.000 0.035 0.000 1.298 50 F CB 0.111 39.079 39.000 -0.053 0.000 1.145 50 F HN 0.348 nan 8.300 nan 0.000 0.593 51 S N 1.303 117.160 115.700 0.261 0.000 2.650 51 S HA 0.360 4.831 4.470 0.001 0.000 0.219 51 S C 0.429 175.127 174.600 0.165 0.000 0.960 51 S CA 0.192 58.489 58.200 0.163 0.000 0.925 51 S CB -0.203 nan 63.200 nan 0.000 0.775 51 S HN 0.331 nan 8.310 nan 0.000 0.525 52 V N -0.182 119.876 119.914 0.239 0.000 3.126 52 V HA 0.656 4.776 4.120 0.001 0.000 0.314 52 V C -0.034 176.257 176.094 0.328 0.000 1.138 52 V CA -0.690 61.747 62.300 0.227 0.000 1.034 52 V CB 2.055 33.976 31.823 0.165 0.000 1.075 52 V HN 0.197 nan 8.190 nan 0.000 0.442 53 S N 1.183 117.012 115.700 0.216 0.000 2.586 53 S HA 0.441 4.912 4.470 0.001 0.000 0.274 53 S C 0.135 174.699 174.600 -0.059 0.000 1.281 53 S CA -0.089 58.182 58.200 0.117 0.000 1.035 53 S CB 1.302 64.536 63.200 0.056 0.000 0.962 53 S HN 0.844 nan 8.310 nan 0.000 0.512 54 S N 2.737 118.243 115.700 -0.325 0.000 2.596 54 S HA 0.418 4.889 4.470 0.001 0.000 0.260 54 S C -2.124 172.278 174.600 -0.330 0.000 1.336 54 S CA -1.030 56.711 58.200 -0.764 0.000 0.993 54 S CB 0.025 62.895 63.200 -0.550 0.000 0.923 54 S HN 0.635 nan 8.310 nan 0.000 0.567 55 P HA 0.350 nan 4.420 nan 0.000 0.279 55 P C -1.460 175.488 177.300 -0.586 0.000 1.276 55 P CA -0.274 62.533 63.100 -0.489 0.000 0.801 55 P CB 0.279 31.800 31.700 -0.298 0.000 1.127 56 Y N -1.503 118.612 120.300 -0.309 0.000 2.549 56 Y HA 0.554 5.105 4.550 0.001 0.000 0.339 56 Y C -0.129 175.323 175.900 -0.747 0.000 1.053 56 Y CA -0.363 57.542 58.100 -0.325 0.000 1.105 56 Y CB 1.384 39.816 38.460 -0.047 0.000 1.258 56 Y HN 0.247 nan 8.280 nan 0.000 0.478 57 Y N -0.200 119.918 120.300 -0.304 0.000 2.492 57 Y HA 0.408 4.959 4.550 0.001 0.000 0.346 57 Y C -0.379 175.208 175.900 -0.523 0.000 0.997 57 Y CA -1.391 56.421 58.100 -0.479 0.000 1.025 57 Y CB 2.073 40.028 38.460 -0.841 0.000 1.263 57 Y HN 0.569 nan 8.280 nan 0.000 0.454 58 E N 1.428 121.533 120.200 -0.159 0.000 2.235 58 E HA 0.647 4.998 4.350 0.001 0.000 0.265 58 E C -1.961 174.697 176.600 0.097 0.000 0.940 58 E CA -1.076 55.241 56.400 -0.139 0.000 0.819 58 E CB 3.055 32.624 29.700 -0.217 0.000 1.206 58 E HN 0.575 nan 8.360 nan 0.000 0.409 59 Y N 0.700 120.944 120.300 -0.093 0.000 2.436 59 Y HA 0.265 4.815 4.550 0.001 0.000 0.327 59 Y C -2.859 172.866 175.900 -0.292 0.000 1.138 59 Y CA -2.225 55.821 58.100 -0.092 0.000 1.042 59 Y CB 2.234 40.773 38.460 0.133 0.000 1.302 59 Y HN 0.455 nan 8.280 nan 0.000 0.439 60 P HA 0.212 nan 4.420 nan 0.000 0.268 60 P C -0.704 176.296 177.300 -0.499 0.000 1.205 60 P CA 0.306 62.914 63.100 -0.820 0.000 0.771 60 P CB 1.464 32.407 31.700 -1.262 0.000 0.858 61 I N 3.224 123.563 120.570 -0.386 0.000 2.433 61 I HA 0.334 4.505 4.170 0.001 0.000 0.292 61 I C -0.877 175.085 176.117 -0.258 0.000 1.001 61 I CA -1.365 59.725 61.300 -0.351 0.000 1.119 61 I CB 1.086 38.744 38.000 -0.570 0.000 1.289 61 I HN 0.155 nan 8.210 nan 0.000 0.438 62 L N 6.252 127.420 121.223 -0.090 0.000 2.322 62 L HA 0.351 4.691 4.340 0.001 0.000 0.279 62 L C 1.414 178.440 176.870 0.261 0.000 1.036 62 L CA -0.324 54.556 54.840 0.066 0.000 0.807 62 L CB 2.053 44.150 42.059 0.063 0.000 1.226 62 L HN 0.744 nan 8.230 nan 0.000 0.433 63 S N -0.130 115.746 115.700 0.294 0.000 2.419 63 S HA -0.181 4.289 4.470 0.001 0.000 0.233 63 S C 1.942 176.617 174.600 0.125 0.000 1.016 63 S CA 1.194 59.527 58.200 0.222 0.000 0.974 63 S CB -0.298 62.944 63.200 0.071 0.000 0.786 63 S HN 0.820 nan 8.310 nan 0.000 0.492 64 S N 0.952 116.716 115.700 0.106 0.000 2.419 64 S HA 0.201 4.672 4.470 0.001 0.000 0.233 64 S C 1.918 176.561 174.600 0.073 0.000 1.016 64 S CA 1.444 59.687 58.200 0.071 0.000 0.974 64 S CB -1.188 62.051 63.200 0.065 0.000 0.786 64 S HN 1.653 nan 8.310 nan 0.000 0.492 65 G N 0.911 109.772 108.800 0.101 0.000 2.284 65 G HA2 -0.199 3.762 3.960 0.001 0.000 0.230 65 G HA3 -0.199 3.762 3.960 0.001 0.000 0.230 65 G C -0.301 174.639 174.900 0.066 0.000 1.021 65 G CA 0.106 45.259 45.100 0.088 0.000 0.619 65 G HN 0.605 nan 8.290 nan 0.000 0.510 66 D N 0.726 121.163 120.400 0.061 0.000 2.358 66 D HA 0.471 5.112 4.640 0.001 0.000 0.244 66 D C 0.909 177.250 176.300 0.068 0.000 1.163 66 D CA -0.053 53.980 54.000 0.055 0.000 0.945 66 D CB 1.404 42.232 40.800 0.047 0.000 1.152 66 D HN 0.320 nan 8.370 nan 0.000 0.451 67 V N 0.942 120.900 119.914 0.074 0.000 2.607 67 V HA 0.024 4.144 4.120 0.001 0.000 0.289 67 V C -0.018 176.158 176.094 0.137 0.000 1.053 67 V CA -0.795 61.578 62.300 0.121 0.000 0.996 67 V CB 0.468 32.364 31.823 0.123 0.000 0.995 67 V HN 0.365 nan 8.190 nan 0.000 0.476 68 Y N 3.496 123.801 120.300 0.007 0.000 2.526 68 Y HA 0.286 4.837 4.550 0.001 0.000 0.330 68 Y C 1.126 177.060 175.900 0.058 0.000 1.156 68 Y CA 0.411 58.470 58.100 -0.069 0.000 1.419 68 Y CB 1.053 39.300 38.460 -0.355 0.000 1.250 68 Y HN 0.744 nan 8.280 nan 0.000 0.540 69 S N 2.362 117.711 115.700 -0.585 0.000 3.067 69 S HA 0.590 5.061 4.470 0.001 0.000 0.253 69 S C 0.085 174.348 174.600 -0.561 0.000 0.942 69 S CA -0.138 57.820 58.200 -0.404 0.000 1.197 69 S CB -0.081 63.032 63.200 -0.145 0.000 1.143 69 S HN 1.387 nan 8.310 nan 0.000 0.638 70 G N -0.401 107.697 108.800 -1.169 0.000 2.339 70 G HA2 0.516 4.477 3.960 0.001 0.000 0.381 70 G HA3 0.516 4.477 3.960 0.001 0.000 0.381 70 G C 0.014 174.765 174.900 -0.249 0.000 1.400 70 G CA 0.002 44.762 45.100 -0.566 0.000 1.002 70 G HN 1.799 nan 8.290 nan 0.000 0.633 71 G N -1.027 107.817 108.800 0.074 0.000 2.760 71 G HA2 0.300 4.260 3.960 0.001 0.000 0.246 71 G HA3 0.300 4.260 3.960 0.001 0.000 0.246 71 G C 0.608 175.717 174.900 0.347 0.000 1.359 71 G CA 0.729 45.928 45.100 0.166 0.000 0.861 71 G HN 2.322 nan 8.290 nan 0.000 0.541 72 S N 1.115 116.946 115.700 0.218 0.000 2.626 72 S HA 0.302 4.773 4.470 0.001 0.000 0.303 72 S C 0.045 174.738 174.600 0.154 0.000 1.256 72 S CA 0.413 58.710 58.200 0.162 0.000 1.069 72 S CB 0.678 63.934 63.200 0.092 0.000 0.807 72 S HN 0.645 nan 8.310 nan 0.000 0.500 73 P HA 0.226 nan 4.420 nan 0.000 0.245 73 P C 0.977 178.115 177.300 -0.271 0.000 1.203 73 P CA 0.803 63.611 63.100 -0.486 0.000 0.792 73 P CB -0.509 30.891 31.700 -0.499 0.000 0.997 74 G N 0.631 109.381 108.800 -0.083 0.000 2.642 74 G HA2 -0.117 3.843 3.960 0.001 0.000 0.231 74 G HA3 -0.117 3.843 3.960 0.001 0.000 0.231 74 G C 0.710 175.614 174.900 0.006 0.000 1.338 74 G CA -0.050 45.035 45.100 -0.023 0.000 0.883 74 G HN 0.359 nan 8.290 nan 0.000 0.570 75 A N -0.984 121.875 122.820 0.064 0.000 2.324 75 A HA 0.482 4.803 4.320 0.001 0.000 0.220 75 A C 0.514 178.221 177.584 0.206 0.000 1.209 75 A CA 1.302 53.438 52.037 0.165 0.000 0.918 75 A CB 0.269 19.359 19.000 0.149 0.000 0.959 75 A HN 0.622 nan 8.150 nan 0.000 0.507 76 D N 1.127 121.580 120.400 0.088 0.000 2.168 76 D HA 0.513 5.154 4.640 0.001 0.000 0.246 76 D C -0.193 176.015 176.300 -0.153 0.000 1.050 76 D CA -0.091 53.914 54.000 0.010 0.000 0.857 76 D CB 1.174 42.000 40.800 0.043 0.000 1.169 76 D HN 0.136 nan 8.370 nan 0.000 0.453 77 R N 0.608 120.983 120.500 -0.209 0.000 2.837 77 R HA 0.629 4.970 4.340 0.001 0.000 0.271 77 R C -0.996 175.078 176.300 -0.376 0.000 0.993 77 R CA -1.119 54.789 56.100 -0.319 0.000 0.931 77 R CB 2.047 32.136 30.300 -0.350 0.000 1.206 77 R HN 0.241 nan 8.270 nan 0.000 0.474 78 V N 1.903 121.633 119.914 -0.307 0.000 2.459 78 V HA 0.383 4.504 4.120 0.001 0.000 0.295 78 V C -0.751 175.215 176.094 -0.213 0.000 1.029 78 V CA -0.685 61.447 62.300 -0.279 0.000 0.874 78 V CB 1.921 33.629 31.823 -0.191 0.000 0.985 78 V HN 0.452 nan 8.190 nan 0.000 0.438 79 V N 8.170 127.876 119.914 -0.348 0.000 2.370 79 V HA 0.583 4.704 4.120 0.001 0.000 0.283 79 V C -0.283 175.677 176.094 -0.224 0.000 1.023 79 V CA -0.461 61.593 62.300 -0.410 0.000 0.857 79 V CB 0.895 32.252 31.823 -0.776 0.000 0.985 79 V HN 0.796 nan 8.190 nan 0.000 0.443 80 F N 3.199 123.059 119.950 -0.151 0.000 2.640 80 F HA 0.893 5.420 4.527 0.001 0.000 0.324 80 F C -0.376 175.501 175.800 0.129 0.000 1.077 80 F CA -1.083 56.882 58.000 -0.059 0.000 0.965 80 F CB 1.540 40.508 39.000 -0.054 0.000 1.351 80 F HN 0.476 nan 8.300 nan 0.000 0.487 81 N N -0.338 118.526 118.700 0.273 0.000 2.890 81 N HA 0.253 4.994 4.740 0.001 0.000 0.317 81 N C 0.295 176.013 175.510 0.348 0.000 1.355 81 N CA -0.536 52.661 53.050 0.246 0.000 0.803 81 N CB 0.685 39.300 38.487 0.214 0.000 1.465 81 N HN 0.723 nan 8.380 nan 0.000 0.591 82 E N -0.343 120.035 120.200 0.295 0.000 2.267 82 E HA -0.074 4.277 4.350 0.001 0.000 0.197 82 E C 0.570 177.391 176.600 0.367 0.000 0.998 82 E CA 1.236 57.841 56.400 0.342 0.000 0.830 82 E CB -0.359 29.487 29.700 0.244 0.000 0.751 82 E HN 0.616 nan 8.360 nan 0.000 0.491 83 N N -0.053 118.762 118.700 0.193 0.000 2.336 83 N HA 0.005 4.745 4.740 0.001 0.000 0.189 83 N C -0.411 175.005 175.510 -0.156 0.000 1.113 83 N CA 0.219 53.303 53.050 0.057 0.000 0.858 83 N CB 0.055 38.569 38.487 0.045 0.000 0.970 83 N HN 0.231 nan 8.380 nan 0.000 0.471 84 N N 1.097 119.653 118.700 -0.240 0.000 2.816 84 N HA -0.160 4.580 4.740 0.001 0.000 0.247 84 N C -1.225 174.161 175.510 -0.206 0.000 1.100 84 N CA 0.147 52.862 53.050 -0.559 0.000 0.687 84 N CB -0.682 37.071 38.487 -1.223 0.000 1.003 84 N HN 0.391 nan 8.380 nan 0.000 0.554 85 Q N 0.728 120.520 119.800 -0.014 0.000 2.257 85 Q HA 0.474 4.815 4.340 0.001 0.000 0.262 85 Q C -0.055 175.962 176.000 0.028 0.000 0.997 85 Q CA -0.603 55.197 55.803 -0.004 0.000 0.873 85 Q CB 2.223 30.975 28.738 0.024 0.000 1.312 85 Q HN 0.245 nan 8.270 nan 0.000 0.450 86 L N 1.940 123.144 121.223 -0.031 0.000 2.283 86 L HA 0.254 4.594 4.340 0.001 0.000 0.287 86 L C 0.493 177.266 176.870 -0.160 0.000 1.073 86 L CA 0.025 54.815 54.840 -0.084 0.000 0.822 86 L CB 0.728 42.729 42.059 -0.096 0.000 1.186 86 L HN 0.945 nan 8.230 nan 0.000 0.436 87 A N 4.072 126.692 122.820 -0.332 0.000 1.874 87 A HA 0.445 4.765 4.320 0.001 0.000 0.214 87 A C 0.919 178.060 177.584 -0.738 0.000 1.189 87 A CA 1.054 52.660 52.037 -0.719 0.000 0.615 87 A CB -0.120 18.005 19.000 -1.458 0.000 0.830 87 A HN 0.844 nan 8.150 nan 0.000 0.443 88 G N -2.971 105.440 108.800 -0.648 0.000 2.323 88 G HA2 0.434 4.394 3.960 0.001 0.000 0.291 88 G HA3 0.434 4.394 3.960 0.001 0.000 0.291 88 G C -1.802 172.805 174.900 -0.489 0.000 1.278 88 G CA 0.062 44.887 45.100 -0.459 0.000 0.860 88 G HN 0.639 nan 8.290 nan 0.000 0.504 89 V N 1.179 120.840 119.914 -0.421 0.000 2.483 89 V HA 0.669 4.789 4.120 0.001 0.000 0.297 89 V C 0.217 176.103 176.094 -0.347 0.000 1.027 89 V CA -0.514 61.531 62.300 -0.426 0.000 0.855 89 V CB 0.937 32.458 31.823 -0.504 0.000 0.995 89 V HN 0.957 nan 8.190 nan 0.000 0.424 90 I N 1.371 121.701 120.570 -0.400 0.000 3.067 90 I HA 0.985 5.155 4.170 0.001 0.000 0.312 90 I C -0.349 175.721 176.117 -0.077 0.000 1.073 90 I CA -0.518 60.593 61.300 -0.315 0.000 1.016 90 I CB 2.611 40.222 38.000 -0.648 0.000 1.227 90 I HN 0.569 nan 8.210 nan 0.000 0.456 91 T N -0.570 114.091 114.554 0.178 0.000 2.889 91 T HA 0.380 4.731 4.350 0.001 0.000 0.315 91 T C 0.068 174.913 174.700 0.241 0.000 1.291 91 T CA -0.411 61.834 62.100 0.242 0.000 1.028 91 T CB 1.296 70.258 68.868 0.156 0.000 1.235 91 T HN 0.745 nan 8.240 nan 0.000 0.491 92 H N 1.546 120.693 119.070 0.128 0.000 2.535 92 H HA 0.137 4.693 4.556 0.001 0.000 0.273 92 H C 0.704 176.035 175.328 0.004 0.000 0.983 92 H CA 0.602 56.598 56.048 -0.086 0.000 1.238 92 H CB 0.207 29.858 29.762 -0.185 0.000 1.412 92 H HN 0.534 nan 8.280 nan 0.000 0.562 93 T N 0.209 114.855 114.554 0.153 0.000 2.908 93 T HA 0.179 4.530 4.350 0.001 0.000 0.301 93 T C 1.260 176.016 174.700 0.092 0.000 1.019 93 T CA 0.804 62.968 62.100 0.106 0.000 1.152 93 T CB 0.522 69.447 68.868 0.094 0.000 0.966 93 T HN 0.582 nan 8.240 nan 0.000 0.540 94 G N 1.514 110.357 108.800 0.072 0.000 2.203 94 G HA2 -0.016 3.945 3.960 0.001 0.000 0.263 94 G HA3 -0.016 3.945 3.960 0.001 0.000 0.263 94 G C 0.105 175.051 174.900 0.077 0.000 1.012 94 G CA -0.016 45.124 45.100 0.066 0.000 0.749 94 G HN 1.268 nan 8.290 nan 0.000 0.512 95 A N -0.460 122.409 122.820 0.081 0.000 2.356 95 A HA 0.850 5.171 4.320 0.001 0.000 0.310 95 A C 0.354 177.979 177.584 0.068 0.000 1.075 95 A CA 0.683 52.770 52.037 0.084 0.000 0.746 95 A CB 1.391 20.445 19.000 0.090 0.000 1.221 95 A HN 1.674 nan 8.150 nan 0.000 0.443 96 S N 2.312 118.049 115.700 0.061 0.000 2.558 96 S HA 0.439 4.910 4.470 0.001 0.000 0.288 96 S C 1.400 176.030 174.600 0.050 0.000 1.318 96 S CA 1.144 59.373 58.200 0.048 0.000 1.056 96 S CB -0.196 63.029 63.200 0.042 0.000 0.853 96 S HN 2.590 nan 8.310 nan 0.000 0.505 97 G N 4.961 113.781 108.800 0.034 0.000 2.672 97 G HA2 -0.378 3.583 3.960 0.001 0.000 0.324 97 G HA3 -0.378 3.583 3.960 0.001 0.000 0.324 97 G C 0.431 175.349 174.900 0.030 0.000 1.286 97 G CA 0.968 46.083 45.100 0.025 0.000 1.004 97 G HN 0.859 nan 8.290 nan 0.000 0.548 98 N N 1.785 120.517 118.700 0.053 0.000 2.268 98 N HA 0.176 4.916 4.740 0.001 0.000 0.204 98 N C 0.499 176.088 175.510 0.132 0.000 1.124 98 N CA -0.211 52.893 53.050 0.090 0.000 0.838 98 N CB 0.080 38.605 38.487 0.063 0.000 0.994 98 N HN 0.376 nan 8.380 nan 0.000 0.489 99 N N 0.359 119.105 118.700 0.076 0.000 2.260 99 N HA 0.102 4.842 4.740 0.001 0.000 0.230 99 N C -0.702 174.683 175.510 -0.208 0.000 1.323 99 N CA 0.594 53.663 53.050 0.031 0.000 0.897 99 N CB 0.357 38.901 38.487 0.095 0.000 1.146 99 N HN -0.039 nan 8.380 nan 0.000 0.460 100 F N -0.743 119.272 119.950 0.109 0.000 2.551 100 F HA 0.453 4.981 4.527 0.001 0.000 0.316 100 F C 0.132 176.091 175.800 0.266 0.000 1.089 100 F CA -0.927 57.129 58.000 0.094 0.000 0.915 100 F CB 1.509 40.600 39.000 0.151 0.000 1.186 100 F HN 0.130 nan 8.300 nan 0.000 0.456 101 V N -0.435 119.745 119.914 0.444 0.000 2.914 101 V HA 0.630 4.750 4.120 0.001 0.000 0.314 101 V C -0.655 175.541 176.094 0.170 0.000 1.084 101 V CA -0.736 61.768 62.300 0.341 0.000 0.963 101 V CB 1.904 33.848 31.823 0.202 0.000 1.025 101 V HN 0.790 nan 8.190 nan 0.000 0.432 102 E N 1.435 121.628 120.200 -0.012 0.000 2.319 102 E HA 0.398 4.748 4.350 0.001 0.000 0.268 102 E C -0.835 175.737 176.600 -0.047 0.000 1.050 102 E CA -0.574 55.708 56.400 -0.197 0.000 0.878 102 E CB 1.520 30.979 29.700 -0.401 0.000 1.066 102 E HN 0.942 nan 8.360 nan 0.000 0.406 103 c N 2.667 121.249 118.600 -0.030 0.000 2.593 103 c HA 0.196 4.766 4.570 0.001 0.000 0.409 103 c C 1.116 175.253 174.090 0.079 0.000 1.304 103 c CA -0.605 55.764 56.329 0.067 0.000 2.007 103 c CB -0.443 42.144 42.510 0.130 0.000 2.614 103 c HN 0.689 nan 8.230 nan 0.000 0.585 104 T N 0.000 114.591 114.554 0.062 0.000 3.816 104 T HA 0.000 4.351 4.350 0.001 0.000 0.228 104 T CA 0.000 62.112 62.100 0.021 0.000 1.349 104 T CB 0.000 68.874 68.868 0.010 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658