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 2w2w_1_H DATA FIRST_RESID 7 DATA SEQUENCE KQQGELYMWD SIDQKWTRHF CAIADAKLSF SDDIEQXXXX XXXLGSLCRG DATA SEQUENCE ILDLNTYNVV KAPQGKNQKS FVFILEPXXX XXPPVEFATD KVEELFEWFQ DATA SEQUENCE SIREIT 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.484 176.600 -0.193 0.000 0.988 7 K CA 0.000 56.211 56.287 -0.127 0.000 0.838 7 K CB 0.000 32.452 32.500 -0.079 0.000 1.064 8 Q N 2.060 121.697 119.800 -0.272 0.000 2.271 8 Q HA 0.654 4.994 4.340 -0.000 0.000 0.258 8 Q C -0.522 175.208 176.000 -0.450 0.000 0.936 8 Q CA -0.221 55.302 55.803 -0.466 0.000 0.909 8 Q CB 1.271 29.603 28.738 -0.677 0.000 1.253 8 Q HN 0.820 nan 8.270 nan 0.000 0.440 9 Q N 2.310 121.854 119.800 -0.425 0.000 2.646 9 Q HA 0.586 4.926 4.340 -0.000 0.000 0.260 9 Q C -1.736 174.211 176.000 -0.088 0.000 0.975 9 Q CA 0.008 55.674 55.803 -0.230 0.000 0.936 9 Q CB 0.707 29.366 28.738 -0.130 0.000 1.591 9 Q HN 0.852 nan 8.270 nan 0.000 0.412 10 G N 1.812 110.600 108.800 -0.020 0.000 2.341 10 G HA2 0.352 4.312 3.960 -0.000 0.000 0.299 10 G HA3 0.352 4.312 3.960 -0.000 0.000 0.299 10 G C -1.620 173.323 174.900 0.072 0.000 1.274 10 G CA -0.124 45.041 45.100 0.108 0.000 0.853 10 G HN 0.846 nan 8.290 nan 0.000 0.493 11 E N -0.612 119.681 120.200 0.156 0.000 2.343 11 E HA 0.674 5.024 4.350 -0.000 0.000 0.269 11 E C -0.646 175.951 176.600 -0.004 0.000 1.047 11 E CA -0.552 55.905 56.400 0.095 0.000 0.874 11 E CB 1.285 31.032 29.700 0.077 0.000 1.033 11 E HN 0.461 nan 8.360 nan 0.000 0.409 12 L N 2.394 123.580 121.223 -0.061 0.000 2.415 12 L HA 0.431 4.771 4.340 -0.000 0.000 0.256 12 L C -1.053 175.777 176.870 -0.066 0.000 1.010 12 L CA -1.326 53.441 54.840 -0.121 0.000 0.826 12 L CB 1.710 43.635 42.059 -0.223 0.000 1.405 12 L HN 0.691 nan 8.230 nan 0.000 0.410 13 Y N 1.019 121.374 120.300 0.092 0.000 2.310 13 Y HA 0.534 5.084 4.550 -0.000 0.000 0.326 13 Y C 0.230 176.282 175.900 0.255 0.000 1.151 13 Y CA -0.299 57.911 58.100 0.185 0.000 1.195 13 Y CB 1.585 40.030 38.460 -0.026 0.000 1.210 13 Y HN 0.298 nan 8.280 nan 0.000 0.483 14 M N 2.749 122.626 119.600 0.460 0.000 2.464 14 M HA 0.181 4.661 4.480 -0.000 0.000 0.308 14 M C -1.242 175.205 176.300 0.245 0.000 1.127 14 M CA -0.537 54.815 55.300 0.087 0.000 0.913 14 M CB 2.452 34.687 32.600 -0.607 0.000 1.689 14 M HN 0.710 nan 8.290 nan 0.000 0.445 15 W N 3.953 125.053 121.300 -0.334 0.000 2.342 15 W HA 0.206 4.866 4.660 -0.000 0.000 0.310 15 W C -0.997 175.253 176.519 -0.447 0.000 1.128 15 W CA -0.194 56.720 57.345 -0.719 0.000 1.322 15 W CB 0.726 29.583 29.460 -1.005 0.000 1.251 15 W HN 0.570 nan 8.180 nan 0.000 0.439 16 D N 3.740 123.604 120.400 -0.893 0.000 2.380 16 D HA 0.030 4.670 4.640 -0.000 0.000 0.230 16 D C 1.292 176.906 176.300 -1.143 0.000 1.154 16 D CA 0.011 53.550 54.000 -0.767 0.000 0.859 16 D CB 1.233 41.773 40.800 -0.434 0.000 1.045 16 D HN 0.335 nan 8.370 nan 0.000 0.495 17 S N 2.778 117.963 115.700 -0.859 0.000 2.595 17 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 17 S C 1.523 175.871 174.600 -0.420 0.000 0.974 17 S CA 0.062 57.873 58.200 -0.649 0.000 0.942 17 S CB 0.008 63.039 63.200 -0.283 0.000 0.766 17 S HN 0.439 nan 8.310 nan 0.000 0.536 18 I N 2.741 123.072 120.570 -0.399 0.000 2.594 18 I HA 0.085 4.255 4.170 -0.000 0.000 0.237 18 I C 1.469 177.432 176.117 -0.257 0.000 1.071 18 I CA 0.520 61.668 61.300 -0.254 0.000 1.427 18 I CB -0.654 37.237 38.000 -0.182 0.000 1.218 18 I HN 0.113 nan 8.210 nan 0.000 0.444 19 D N 1.305 121.537 120.400 -0.280 0.000 2.378 19 D HA -0.078 4.562 4.640 -0.000 0.000 0.227 19 D C 0.282 176.409 176.300 -0.288 0.000 1.012 19 D CA 0.272 54.138 54.000 -0.225 0.000 0.905 19 D CB -0.156 40.540 40.800 -0.173 0.000 0.895 19 D HN 0.338 nan 8.370 nan 0.000 0.532 20 Q N -1.320 118.183 119.800 -0.495 0.000 2.435 20 Q HA -0.214 4.126 4.340 -0.000 0.000 0.312 20 Q C 0.162 175.887 176.000 -0.458 0.000 1.333 20 Q CA 1.322 56.783 55.803 -0.569 0.000 0.883 20 Q CB -2.357 26.306 28.738 -0.124 0.000 1.170 20 Q HN 0.574 nan 8.270 nan 0.000 0.443 21 K N -0.617 119.368 120.400 -0.692 0.000 2.512 21 K HA 0.645 4.965 4.320 -0.000 0.000 0.263 21 K C -1.147 175.359 176.600 -0.157 0.000 0.966 21 K CA -0.568 55.609 56.287 -0.183 0.000 0.851 21 K CB 0.839 33.315 32.500 -0.040 0.000 1.395 21 K HN 0.198 nan 8.250 nan 0.000 0.440 22 W N 1.666 123.116 121.300 0.251 0.000 2.316 22 W HA 0.534 5.195 4.660 0.000 0.000 0.321 22 W C 0.621 177.289 176.519 0.248 0.000 1.203 22 W CA 0.137 57.646 57.345 0.274 0.000 1.214 22 W CB 2.027 31.602 29.460 0.193 0.000 1.169 22 W HN 0.791 nan 8.180 nan 0.000 0.561 23 T N 0.159 115.059 114.554 0.578 0.000 2.900 23 T HA 0.592 4.942 4.350 -0.000 0.000 0.295 23 T C -0.652 174.391 174.700 0.571 0.000 1.044 23 T CA -1.355 61.023 62.100 0.463 0.000 0.995 23 T CB 1.590 70.675 68.868 0.362 0.000 1.072 23 T HN 0.339 nan 8.240 nan 0.000 0.473 24 R N 1.730 122.400 120.500 0.282 0.000 2.221 24 R HA 0.431 4.771 4.340 -0.000 0.000 0.327 24 R C -0.193 176.154 176.300 0.078 0.000 1.033 24 R CA -0.546 55.650 56.100 0.160 0.000 0.887 24 R CB 0.438 30.739 30.300 0.002 0.000 1.057 24 R HN 0.676 nan 8.270 nan 0.000 0.455 25 H N 2.344 121.482 119.070 0.114 0.000 2.690 25 H HA 0.162 4.718 4.556 -0.000 0.000 0.368 25 H C -1.102 174.350 175.328 0.207 0.000 1.150 25 H CA -0.905 55.263 56.048 0.199 0.000 1.174 25 H CB 2.288 32.223 29.762 0.288 0.000 1.684 25 H HN 0.419 nan 8.280 nan 0.000 0.538 26 F N 2.728 122.811 119.950 0.223 0.000 2.420 26 F HA 0.345 4.872 4.527 -0.000 0.000 0.352 26 F C -0.598 175.337 175.800 0.225 0.000 1.108 26 F CA -0.450 57.657 58.000 0.178 0.000 1.162 26 F CB 0.301 39.371 39.000 0.118 0.000 1.118 26 F HN 0.436 nan 8.300 nan 0.000 0.510 27 C N 4.499 123.467 119.300 -0.554 0.000 2.779 27 C HA 0.984 5.444 4.460 -0.000 0.000 0.314 27 C C -0.149 174.611 174.990 -0.384 0.000 1.231 27 C CA -0.679 58.179 59.018 -0.267 0.000 1.652 27 C CB 0.773 28.463 27.740 -0.083 0.000 2.198 27 C HN 1.090 nan 8.230 nan 0.000 0.483 28 A N 1.182 123.966 122.820 -0.060 0.000 2.572 28 A HA 0.891 5.211 4.320 -0.000 0.000 0.295 28 A C -1.493 176.133 177.584 0.070 0.000 1.072 28 A CA -0.372 51.655 52.037 -0.018 0.000 0.691 28 A CB 0.901 19.906 19.000 0.009 0.000 1.291 28 A HN 0.795 nan 8.150 nan 0.000 0.404 29 I N 1.375 121.943 120.570 -0.003 0.000 2.410 29 I HA 0.587 4.757 4.170 -0.000 0.000 0.286 29 I C 0.180 176.284 176.117 -0.021 0.000 1.009 29 I CA -0.314 60.984 61.300 -0.002 0.000 1.111 29 I CB 1.725 39.685 38.000 -0.067 0.000 1.262 29 I HN 0.801 nan 8.210 nan 0.000 0.443 30 A N 4.281 127.109 122.820 0.012 0.000 2.393 30 A HA 0.732 5.052 4.320 -0.000 0.000 0.306 30 A C -0.258 177.334 177.584 0.014 0.000 1.050 30 A CA -0.305 51.736 52.037 0.007 0.000 0.724 30 A CB 1.223 20.236 19.000 0.022 0.000 1.248 30 A HN 0.817 nan 8.150 nan 0.000 0.424 31 D N 0.562 120.964 120.400 0.003 0.000 3.927 31 D HA -0.273 4.367 4.640 -0.000 0.000 0.142 31 D C 0.887 177.194 176.300 0.011 0.000 0.830 31 D CA 3.055 57.059 54.000 0.007 0.000 1.091 31 D CB -0.850 39.961 40.800 0.018 0.000 0.495 31 D HN 1.444 nan 8.370 nan 0.000 0.489 32 A N -0.184 122.653 122.820 0.029 0.000 2.701 32 A HA 0.607 4.927 4.320 -0.000 0.000 0.297 32 A C 0.187 177.813 177.584 0.071 0.000 1.197 32 A CA 0.880 52.942 52.037 0.042 0.000 0.963 32 A CB -0.094 18.931 19.000 0.042 0.000 1.175 32 A HN 0.589 nan 8.150 nan 0.000 0.531 33 K N 0.214 120.656 120.400 0.070 0.000 2.324 33 K HA 0.764 5.084 4.320 -0.000 0.000 0.253 33 K C -1.140 175.524 176.600 0.108 0.000 0.932 33 K CA -0.457 55.889 56.287 0.098 0.000 0.799 33 K CB 1.425 33.978 32.500 0.088 0.000 1.154 33 K HN 0.502 nan 8.250 nan 0.000 0.425 34 L N 2.850 124.159 121.223 0.144 0.000 2.298 34 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 34 L C 0.070 177.073 176.870 0.222 0.000 1.013 34 L CA -0.608 54.330 54.840 0.163 0.000 0.824 34 L CB 1.669 43.811 42.059 0.138 0.000 1.221 34 L HN 0.950 nan 8.230 nan 0.000 0.418 35 S N 4.078 119.897 115.700 0.199 0.000 2.549 35 S HA 0.732 5.202 4.470 -0.000 0.000 0.297 35 S C -0.690 174.088 174.600 0.296 0.000 1.115 35 S CA -0.653 57.668 58.200 0.202 0.000 1.059 35 S CB 1.596 64.869 63.200 0.120 0.000 1.046 35 S HN 0.488 nan 8.310 nan 0.000 0.506 36 F N -0.071 119.964 119.950 0.142 0.000 2.569 36 F HA 0.791 5.318 4.527 -0.000 0.000 0.312 36 F C -0.082 175.856 175.800 0.230 0.000 1.109 36 F CA -0.951 57.159 58.000 0.183 0.000 0.919 36 F CB 1.099 40.213 39.000 0.191 0.000 1.211 36 F HN 0.738 nan 8.300 nan 0.000 0.446 37 S N 1.215 117.111 115.700 0.327 0.000 2.671 37 S HA 0.393 4.863 4.470 -0.000 0.000 0.272 37 S C -0.440 174.321 174.600 0.269 0.000 1.174 37 S CA -0.772 57.556 58.200 0.212 0.000 1.004 37 S CB 0.830 64.177 63.200 0.245 0.000 1.077 37 S HN 0.702 nan 8.310 nan 0.000 0.553 38 D N 0.743 121.211 120.400 0.115 0.000 2.377 38 D HA 0.159 4.799 4.640 -0.000 0.000 0.245 38 D C -0.350 175.874 176.300 -0.127 0.000 1.196 38 D CA -0.050 53.977 54.000 0.046 0.000 0.962 38 D CB 0.314 41.125 40.800 0.017 0.000 1.127 38 D HN 0.640 nan 8.370 nan 0.000 0.471 39 D N 1.149 121.402 120.400 -0.246 0.000 2.536 39 D HA -0.101 4.538 4.640 -0.000 0.000 0.260 39 D C 1.408 177.628 176.300 -0.135 0.000 1.270 39 D CA 0.097 53.911 54.000 -0.310 0.000 0.934 39 D CB -0.054 40.654 40.800 -0.155 0.000 1.129 39 D HN 0.383 nan 8.370 nan 0.000 0.533 40 I N 0.672 121.178 120.570 -0.106 0.000 3.334 40 I HA -0.047 4.123 4.170 -0.000 0.000 0.282 40 I C 1.089 177.199 176.117 -0.013 0.000 1.313 40 I CA 0.625 61.909 61.300 -0.026 0.000 1.396 40 I CB 0.040 38.052 38.000 0.019 0.000 1.054 40 I HN 0.218 nan 8.210 nan 0.000 0.495 41 E N 1.287 121.477 120.200 -0.016 0.000 2.250 41 E HA 0.002 4.352 4.350 -0.000 0.000 0.192 41 E C 1.634 178.235 176.600 0.002 0.000 0.986 41 E CA 0.631 57.035 56.400 0.007 0.000 0.849 41 E CB 0.108 29.826 29.700 0.029 0.000 0.797 41 E HN 0.777 nan 8.360 nan 0.000 0.482 51 G N 0.109 108.905 108.800 -0.007 0.000 2.335 51 G HA2 0.631 4.590 3.960 -0.000 0.000 0.316 51 G HA3 0.631 4.590 3.960 -0.000 0.000 0.316 51 G C 0.131 175.027 174.900 -0.006 0.000 1.129 51 G CA 0.271 45.367 45.100 -0.006 0.000 0.899 51 G HN 1.279 nan 8.290 nan 0.000 0.448 52 S N 1.488 117.187 115.700 -0.002 0.000 2.593 52 S HA 0.338 4.808 4.470 -0.000 0.000 0.297 52 S C 0.828 175.433 174.600 0.009 0.000 1.112 52 S CA -0.791 57.407 58.200 -0.004 0.000 1.043 52 S CB 1.456 64.650 63.200 -0.011 0.000 1.054 52 S HN 0.647 nan 8.310 nan 0.000 0.516 53 L N 3.261 124.491 121.223 0.011 0.000 2.629 53 L HA 0.497 4.837 4.340 -0.000 0.000 0.230 53 L C -0.095 176.816 176.870 0.068 0.000 1.151 53 L CA 0.202 55.069 54.840 0.045 0.000 0.924 53 L CB 0.149 42.216 42.059 0.013 0.000 1.137 53 L HN 0.721 nan 8.230 nan 0.000 0.457 54 C N -0.135 119.167 119.300 0.004 0.000 2.945 54 C HA 0.338 4.798 4.460 -0.000 0.000 0.216 54 C C 1.763 176.664 174.990 -0.148 0.000 1.319 54 C CA 0.070 59.058 59.018 -0.051 0.000 1.036 54 C CB -0.515 27.219 27.740 -0.011 0.000 1.871 54 C HN 0.545 nan 8.230 nan 0.000 0.660 55 R N 0.478 120.846 120.500 -0.220 0.000 2.285 55 R HA 0.491 4.831 4.340 -0.000 0.000 0.213 55 R C 0.959 177.015 176.300 -0.406 0.000 1.068 55 R CA 1.410 57.367 56.100 -0.238 0.000 1.004 55 R CB -0.290 29.929 30.300 -0.135 0.000 0.873 55 R HN 1.140 nan 8.270 nan 0.000 0.467 56 G N -1.319 107.050 108.800 -0.718 0.000 2.703 56 G HA2 0.562 4.521 3.960 -0.000 0.000 0.294 56 G HA3 0.562 4.521 3.960 -0.000 0.000 0.294 56 G C -1.548 173.149 174.900 -0.338 0.000 1.451 56 G CA -0.508 44.223 45.100 -0.615 0.000 0.869 56 G HN 0.165 nan 8.290 nan 0.000 0.516 57 I N 0.955 121.529 120.570 0.008 0.000 2.569 57 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 57 I C -0.762 175.488 176.117 0.222 0.000 1.088 57 I CA -0.707 60.669 61.300 0.126 0.000 1.047 57 I CB 2.321 40.367 38.000 0.076 0.000 1.237 57 I HN 0.170 nan 8.210 nan 0.000 0.421 58 L N 4.914 126.296 121.223 0.265 0.000 2.322 58 L HA 0.416 4.755 4.340 -0.000 0.000 0.281 58 L C -0.435 176.591 176.870 0.261 0.000 1.014 58 L CA -0.618 54.397 54.840 0.291 0.000 0.815 58 L CB 1.648 43.840 42.059 0.221 0.000 1.247 58 L HN 0.476 nan 8.230 nan 0.000 0.421 59 D N 3.286 123.866 120.400 0.300 0.000 2.393 59 D HA 0.181 4.821 4.640 -0.000 0.000 0.232 59 D C 0.984 177.463 176.300 0.300 0.000 1.192 59 D CA -0.103 54.033 54.000 0.226 0.000 0.882 59 D CB 1.127 42.014 40.800 0.146 0.000 1.038 59 D HN 0.413 nan 8.370 nan 0.000 0.499 60 L N 3.175 124.540 121.223 0.237 0.000 2.187 60 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 60 L C 1.862 178.842 176.870 0.184 0.000 1.100 60 L CA 0.488 55.470 54.840 0.236 0.000 0.765 60 L CB -0.334 41.807 42.059 0.137 0.000 0.904 60 L HN 0.369 nan 8.230 nan 0.000 0.437 61 N N -0.143 118.630 118.700 0.122 0.000 2.272 61 N HA -0.166 4.574 4.740 -0.000 0.000 0.185 61 N C 1.969 177.510 175.510 0.052 0.000 1.014 61 N CA 1.978 55.071 53.050 0.073 0.000 0.870 61 N CB -0.266 38.251 38.487 0.050 0.000 0.975 61 N HN 0.470 nan 8.380 nan 0.000 0.433 62 T N -2.963 111.616 114.554 0.043 0.000 3.081 62 T HA 0.070 4.420 4.350 -0.000 0.000 0.255 62 T C 0.640 175.231 174.700 -0.182 0.000 1.113 62 T CA 0.140 62.185 62.100 -0.093 0.000 1.082 62 T CB -0.072 68.684 68.868 -0.187 0.000 0.939 62 T HN 0.008 nan 8.240 nan 0.000 0.506 63 Y N 0.592 120.930 120.300 0.063 0.000 2.631 63 Y HA 0.625 5.175 4.550 -0.000 0.000 0.328 63 Y C 0.417 176.358 175.900 0.070 0.000 1.118 63 Y CA -1.320 56.825 58.100 0.075 0.000 1.206 63 Y CB 1.541 40.063 38.460 0.104 0.000 1.337 63 Y HN 0.072 nan 8.280 nan 0.000 0.515 64 N N -0.854 118.018 118.700 0.287 0.000 2.321 64 N HA 0.645 5.385 4.740 -0.000 0.000 0.290 64 N C -2.037 173.601 175.510 0.213 0.000 1.212 64 N CA -0.839 52.326 53.050 0.191 0.000 0.767 64 N CB 2.352 40.923 38.487 0.140 0.000 1.494 64 N HN 0.276 nan 8.380 nan 0.000 0.479 65 V N 0.189 120.205 119.914 0.169 0.000 2.357 65 V HA 0.642 4.762 4.120 -0.000 0.000 0.284 65 V C -0.251 176.058 176.094 0.359 0.000 1.018 65 V CA -0.690 61.755 62.300 0.242 0.000 0.841 65 V CB 0.914 32.775 31.823 0.063 0.000 0.991 65 V HN 0.248 nan 8.190 nan 0.000 0.437 66 V N 3.686 123.830 119.914 0.383 0.000 2.667 66 V HA 0.547 4.667 4.120 -0.000 0.000 0.308 66 V C 0.096 176.409 176.094 0.365 0.000 1.048 66 V CA -0.868 61.638 62.300 0.344 0.000 0.928 66 V CB 1.942 33.888 31.823 0.204 0.000 1.004 66 V HN 0.941 nan 8.190 nan 0.000 0.444 67 K N 1.672 122.180 120.400 0.181 0.000 2.118 67 K HA 0.774 5.094 4.320 -0.000 0.000 0.254 67 K C -0.433 176.193 176.600 0.043 0.000 0.961 67 K CA -0.547 55.765 56.287 0.041 0.000 0.876 67 K CB 1.598 33.920 32.500 -0.296 0.000 1.077 67 K HN 0.870 nan 8.250 nan 0.000 0.440 68 A N 5.124 127.972 122.820 0.048 0.000 2.412 68 A HA 0.335 4.655 4.320 -0.000 0.000 0.334 68 A C -2.153 175.428 177.584 -0.005 0.000 1.419 68 A CA -1.638 50.410 52.037 0.019 0.000 0.930 68 A CB 0.533 19.542 19.000 0.015 0.000 1.149 68 A HN 0.589 nan 8.150 nan 0.000 0.515 69 P HA -0.265 nan 4.420 nan 0.000 0.214 69 P C 1.631 178.910 177.300 -0.035 0.000 1.163 69 P CA 1.538 64.623 63.100 -0.025 0.000 0.889 69 P CB 0.148 31.833 31.700 -0.026 0.000 0.790 70 Q N 0.185 119.959 119.800 -0.042 0.000 2.437 70 Q HA 0.037 4.377 4.340 -0.000 0.000 0.210 70 Q C 1.017 176.966 176.000 -0.085 0.000 0.972 70 Q CA 1.486 57.253 55.803 -0.060 0.000 0.903 70 Q CB -0.949 27.758 28.738 -0.053 0.000 0.967 70 Q HN 0.213 nan 8.270 nan 0.000 0.486 71 G N 0.946 109.699 108.800 -0.080 0.000 2.615 71 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 71 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 71 G C -1.146 173.700 174.900 -0.089 0.000 1.339 71 G CA -0.112 44.925 45.100 -0.105 0.000 0.884 71 G HN 0.416 nan 8.290 nan 0.000 0.559 72 K N -0.097 120.248 120.400 -0.092 0.000 2.578 72 K HA 0.374 4.694 4.320 -0.000 0.000 0.269 72 K C 0.093 176.646 176.600 -0.078 0.000 0.941 72 K CA -0.353 55.871 56.287 -0.106 0.000 0.847 72 K CB 0.928 33.357 32.500 -0.119 0.000 1.397 72 K HN 0.916 nan 8.250 nan 0.000 0.422 73 N N 2.334 120.906 118.700 -0.215 0.000 2.707 73 N HA -0.328 4.412 4.740 -0.000 0.000 0.253 73 N C 0.142 175.676 175.510 0.040 0.000 0.998 73 N CA 1.721 54.623 53.050 -0.248 0.000 0.751 73 N CB -1.092 36.847 38.487 -0.913 0.000 0.920 73 N HN 0.969 nan 8.380 nan 0.000 0.539 74 Q N -3.408 116.373 119.800 -0.030 0.000 2.416 74 Q HA -0.257 4.083 4.340 -0.000 0.000 0.235 74 Q C -0.066 175.863 176.000 -0.119 0.000 0.773 74 Q CA 2.122 57.899 55.803 -0.043 0.000 1.286 74 Q CB -1.483 27.260 28.738 0.008 0.000 1.556 74 Q HN 0.446 nan 8.270 nan 0.000 0.650 75 K N -0.096 120.198 120.400 -0.176 0.000 2.244 75 K HA 0.645 4.965 4.320 -0.000 0.000 0.260 75 K C 0.895 177.257 176.600 -0.396 0.000 0.951 75 K CA -0.161 55.871 56.287 -0.425 0.000 0.826 75 K CB 1.630 33.605 32.500 -0.876 0.000 1.108 75 K HN 0.246 nan 8.250 nan 0.000 0.433 76 S N 1.687 117.068 115.700 -0.533 0.000 2.387 76 S HA 0.056 4.526 4.470 -0.000 0.000 0.226 76 S C 0.059 174.181 174.600 -0.797 0.000 1.026 76 S CA 0.955 58.684 58.200 -0.785 0.000 0.972 76 S CB -0.021 62.430 63.200 -1.248 0.000 0.814 76 S HN 0.428 nan 8.310 nan 0.000 0.477 77 F N 1.117 121.001 119.950 -0.111 0.000 2.434 77 F HA 0.590 5.117 4.527 -0.000 0.000 0.355 77 F C -0.204 175.574 175.800 -0.036 0.000 1.115 77 F CA -1.278 56.697 58.000 -0.043 0.000 1.010 77 F CB 1.280 40.283 39.000 0.006 0.000 1.234 77 F HN -0.156 nan 8.300 nan 0.000 0.439 78 V N 2.580 122.578 119.914 0.140 0.000 2.925 78 V HA 0.857 4.977 4.120 -0.000 0.000 0.311 78 V C -1.310 174.930 176.094 0.243 0.000 1.104 78 V CA -1.090 61.273 62.300 0.104 0.000 0.954 78 V CB 2.115 33.934 31.823 -0.006 0.000 1.022 78 V HN 0.526 nan 8.190 nan 0.000 0.427 79 F N 2.953 123.002 119.950 0.166 0.000 2.579 79 F HA 0.912 5.439 4.527 -0.000 0.000 0.324 79 F C -0.858 175.073 175.800 0.219 0.000 1.058 79 F CA -1.566 56.565 58.000 0.219 0.000 0.944 79 F CB 1.588 40.795 39.000 0.344 0.000 1.245 79 F HN 0.497 nan 8.300 nan 0.000 0.477 80 I N 2.806 123.565 120.570 0.316 0.000 2.498 80 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 80 I C -1.357 174.908 176.117 0.248 0.000 1.032 80 I CA -0.912 60.481 61.300 0.155 0.000 1.073 80 I CB 2.079 40.140 38.000 0.100 0.000 1.251 80 I HN 0.444 nan 8.210 nan 0.000 0.426 81 L N 6.740 128.057 121.223 0.157 0.000 2.302 81 L HA 0.234 4.574 4.340 -0.000 0.000 0.285 81 L C 0.335 177.331 176.870 0.210 0.000 1.090 81 L CA -0.054 54.870 54.840 0.140 0.000 0.866 81 L CB 0.070 42.050 42.059 -0.131 0.000 1.244 81 L HN 0.532 nan 8.230 nan 0.000 0.435 82 E N 4.348 124.717 120.200 0.282 0.000 2.175 82 E HA 0.592 4.942 4.350 -0.000 0.000 0.278 82 E C -2.690 174.091 176.600 0.303 0.000 0.969 82 E CA -2.085 54.480 56.400 0.274 0.000 0.796 82 E CB 1.341 31.137 29.700 0.160 0.000 1.104 82 E HN 0.202 nan 8.360 nan 0.000 0.395 90 P HA 0.411 nan 4.420 nan 0.000 0.279 90 P C -0.952 176.325 177.300 -0.037 0.000 1.239 90 P CA -0.387 62.753 63.100 0.067 0.000 0.789 90 P CB 0.644 32.368 31.700 0.041 0.000 0.933 91 V N 2.933 122.768 119.914 -0.132 0.000 2.394 91 V HA 0.244 4.364 4.120 -0.000 0.000 0.282 91 V C 0.300 176.125 176.094 -0.449 0.000 1.031 91 V CA -0.397 61.681 62.300 -0.369 0.000 0.881 91 V CB 0.946 32.455 31.823 -0.524 0.000 0.982 91 V HN 0.505 nan 8.190 nan 0.000 0.451 92 E N 4.552 124.463 120.200 -0.482 0.000 2.129 92 E HA 0.515 4.865 4.350 -0.000 0.000 0.268 92 E C -1.317 175.016 176.600 -0.445 0.000 0.900 92 E CA -0.242 55.953 56.400 -0.340 0.000 0.755 92 E CB 1.565 31.192 29.700 -0.123 0.000 1.117 92 E HN 0.529 nan 8.360 nan 0.000 0.410 93 F N 1.567 121.275 119.950 -0.403 0.000 2.483 93 F HA 0.743 5.270 4.527 -0.000 0.000 0.329 93 F C 0.444 175.977 175.800 -0.445 0.000 1.064 93 F CA -0.745 56.924 58.000 -0.552 0.000 0.986 93 F CB 1.681 39.892 39.000 -1.315 0.000 1.218 93 F HN 0.419 nan 8.300 nan 0.000 0.484 94 A N 0.729 123.499 122.820 -0.083 0.000 2.594 94 A HA 0.745 5.065 4.320 -0.000 0.000 0.295 94 A C -0.738 176.905 177.584 0.097 0.000 1.071 94 A CA -0.497 51.447 52.037 -0.153 0.000 0.685 94 A CB 1.606 20.163 19.000 -0.739 0.000 1.285 94 A HN 0.766 nan 8.150 nan 0.000 0.405 95 T N -2.045 112.619 114.554 0.183 0.000 2.907 95 T HA 0.534 4.884 4.350 -0.000 0.000 0.290 95 T C -0.246 174.649 174.700 0.326 0.000 1.066 95 T CA -0.223 62.039 62.100 0.272 0.000 1.012 95 T CB 1.598 70.603 68.868 0.227 0.000 1.184 95 T HN 0.418 nan 8.240 nan 0.000 0.522 96 D N 0.918 121.508 120.400 0.317 0.000 2.106 96 D HA 0.118 4.757 4.640 -0.000 0.000 0.203 96 D C 1.065 177.525 176.300 0.267 0.000 0.977 96 D CA 1.320 55.501 54.000 0.301 0.000 0.844 96 D CB -0.095 40.854 40.800 0.248 0.000 1.002 96 D HN 0.824 nan 8.370 nan 0.000 0.461 97 K N 1.260 121.724 120.400 0.106 0.000 2.110 97 K HA 0.355 4.675 4.320 -0.000 0.000 0.263 97 K C 0.823 177.171 176.600 -0.420 0.000 0.975 97 K CA -0.187 56.050 56.287 -0.082 0.000 0.895 97 K CB 1.282 33.767 32.500 -0.026 0.000 1.060 97 K HN -0.050 nan 8.250 nan 0.000 0.448 98 V N 1.366 120.719 119.914 -0.936 0.000 2.392 98 V HA -0.245 3.875 4.120 -0.000 0.000 0.249 98 V C 2.239 178.128 176.094 -0.341 0.000 1.059 98 V CA 2.828 64.464 62.300 -1.107 0.000 1.051 98 V CB -0.404 30.834 31.823 -0.975 0.000 0.658 98 V HN 0.995 nan 8.190 nan 0.000 0.455 99 E N 0.009 120.112 120.200 -0.161 0.000 2.118 99 E HA -0.317 4.033 4.350 -0.000 0.000 0.195 99 E C 1.933 178.598 176.600 0.108 0.000 0.992 99 E CA 1.987 58.418 56.400 0.052 0.000 0.804 99 E CB -0.569 29.162 29.700 0.051 0.000 0.741 99 E HN 0.809 nan 8.360 nan 0.000 0.458 100 E N 0.989 121.226 120.200 0.062 0.000 2.031 100 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 100 E C 2.186 178.934 176.600 0.246 0.000 0.994 100 E CA 1.068 57.561 56.400 0.156 0.000 0.800 100 E CB -0.290 29.526 29.700 0.192 0.000 0.752 100 E HN 0.105 nan 8.360 nan 0.000 0.447 101 L N 0.814 122.155 121.223 0.196 0.000 2.103 101 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 101 L C 2.017 179.065 176.870 0.296 0.000 1.080 101 L CA 1.739 56.736 54.840 0.261 0.000 0.764 101 L CB -0.607 41.567 42.059 0.193 0.000 0.890 101 L HN 0.116 nan 8.230 nan 0.000 0.435 102 F N 0.694 120.675 119.950 0.053 0.000 2.074 102 F HA -0.111 4.416 4.527 -0.000 0.000 0.293 102 F C 2.408 178.239 175.800 0.051 0.000 1.116 102 F CA 1.911 59.941 58.000 0.050 0.000 1.212 102 F CB -0.817 38.176 39.000 -0.013 0.000 0.998 102 F HN 0.244 nan 8.300 nan 0.000 0.471 103 E N -0.987 119.140 120.200 -0.122 0.000 2.136 103 E HA -0.324 4.025 4.350 -0.000 0.000 0.202 103 E C 2.205 178.648 176.600 -0.261 0.000 1.019 103 E CA 2.159 58.387 56.400 -0.286 0.000 0.819 103 E CB -0.608 28.977 29.700 -0.192 0.000 0.739 103 E HN 0.578 nan 8.360 nan 0.000 0.458 104 W N -0.268 120.926 121.300 -0.176 0.000 2.441 104 W HA -0.069 4.591 4.660 -0.000 0.000 0.302 104 W C 2.149 178.442 176.519 -0.378 0.000 1.191 104 W CA 0.496 57.672 57.345 -0.282 0.000 1.327 104 W CB -0.456 28.823 29.460 -0.302 0.000 1.128 104 W HN 0.038 nan 8.180 nan 0.000 0.522 105 F N 1.081 120.942 119.950 -0.149 0.000 2.171 105 F HA -0.274 4.252 4.527 -0.000 0.000 0.300 105 F C 2.424 178.161 175.800 -0.105 0.000 1.090 105 F CA 1.709 59.588 58.000 -0.203 0.000 1.293 105 F CB -0.501 38.472 39.000 -0.045 0.000 1.013 105 F HN -0.201 nan 8.300 nan 0.000 0.486 106 Q N 0.438 120.207 119.800 -0.053 0.000 2.030 106 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 106 Q C 2.510 178.364 176.000 -0.243 0.000 0.986 106 Q CA 1.952 57.667 55.803 -0.146 0.000 0.843 106 Q CB -0.952 27.684 28.738 -0.169 0.000 0.904 106 Q HN 0.406 nan 8.270 nan 0.000 0.420 107 S N 0.991 116.533 115.700 -0.262 0.000 2.368 107 S HA -0.174 4.295 4.470 -0.000 0.000 0.226 107 S C 2.066 176.538 174.600 -0.213 0.000 1.044 107 S CA 1.454 59.500 58.200 -0.256 0.000 1.062 107 S CB -0.416 62.575 63.200 -0.349 0.000 0.931 107 S HN 0.344 nan 8.310 nan 0.000 0.440 108 I N 0.589 121.023 120.570 -0.227 0.000 2.286 108 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 108 I C 2.731 178.726 176.117 -0.205 0.000 1.115 108 I CA 1.160 62.355 61.300 -0.176 0.000 1.392 108 I CB -0.260 37.642 38.000 -0.164 0.000 1.065 108 I HN 0.163 nan 8.210 nan 0.000 0.418 109 R N 0.961 121.260 120.500 -0.334 0.000 2.119 109 R HA -0.078 4.262 4.340 -0.000 0.000 0.222 109 R C 2.128 178.338 176.300 -0.151 0.000 1.088 109 R CA 1.161 57.099 56.100 -0.270 0.000 0.984 109 R CB -0.114 29.944 30.300 -0.402 0.000 0.884 109 R HN 0.368 nan 8.270 nan 0.000 0.447 110 E N 0.442 120.553 120.200 -0.149 0.000 2.520 110 E HA -0.050 4.300 4.350 -0.000 0.000 0.201 110 E C 1.216 177.769 176.600 -0.078 0.000 1.122 110 E CA 0.762 57.102 56.400 -0.099 0.000 0.896 110 E CB -0.500 29.135 29.700 -0.107 0.000 0.891 110 E HN 0.461 nan 8.360 nan 0.000 0.533 111 I N -1.162 119.364 120.570 -0.073 0.000 4.866 111 I HA 0.051 4.221 4.170 -0.000 0.000 0.325 111 I C 1.443 177.549 176.117 -0.018 0.000 1.240 111 I CA 0.773 62.047 61.300 -0.042 0.000 1.355 111 I CB 1.235 39.211 38.000 -0.040 0.000 1.395 111 I HN 0.347 nan 8.210 nan 0.000 0.479 112 T N 0.000 114.541 114.554 -0.022 0.000 3.816 112 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 112 T CA 0.000 62.103 62.100 0.005 0.000 1.349 112 T CB 0.000 68.881 68.868 0.022 0.000 0.612 112 T HN 0.000 nan 8.240 nan 0.000 0.658