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 1cku_1_B DATA FIRST_RESID 1 DATA SEQUENCE SAPANAVAAD DATAIALKYN QDATKSERVA AARPGLPPEE QHCANCQFMQ DATA SEQUENCE ADAAGATDEW KGCQLFPGKL INVNGWCASW TLKAG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.579 174.600 -0.035 0.000 1.055 1 S CA 0.000 58.213 58.200 0.022 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 A N 2.737 125.505 122.820 -0.087 0.000 2.520 2 A HA 0.628 4.945 4.320 -0.004 0.000 0.235 2 A C -1.885 175.394 177.584 -0.507 0.000 1.065 2 A CA -0.677 51.109 52.037 -0.419 0.000 0.764 2 A CB -0.950 17.828 19.000 -0.370 0.000 1.002 2 A HN 0.770 nan 8.150 nan 0.000 0.502 3 P HA 0.193 nan 4.420 nan 0.000 0.269 3 P C 0.582 177.665 177.300 -0.361 0.000 1.215 3 P CA 0.464 63.273 63.100 -0.486 0.000 0.780 3 P CB 0.824 32.220 31.700 -0.507 0.000 0.898 4 A N 2.614 125.303 122.820 -0.218 0.000 2.067 4 A HA -0.142 4.175 4.320 -0.004 0.000 0.219 4 A C 1.343 178.842 177.584 -0.143 0.000 1.158 4 A CA 1.162 53.106 52.037 -0.155 0.000 0.661 4 A CB -0.962 17.977 19.000 -0.102 0.000 0.801 4 A HN 0.717 nan 8.150 nan 0.000 0.452 5 N N 0.210 118.815 118.700 -0.157 0.000 2.279 5 N HA 0.325 5.062 4.740 -0.004 0.000 0.226 5 N C 0.261 175.681 175.510 -0.150 0.000 1.126 5 N CA 0.442 53.420 53.050 -0.120 0.000 0.846 5 N CB -0.490 37.950 38.487 -0.078 0.000 1.050 5 N HN 0.279 nan 8.380 nan 0.000 0.502 6 A N 0.526 123.197 122.820 -0.247 0.000 2.561 6 A HA 0.217 4.535 4.320 -0.004 0.000 0.234 6 A C 0.417 177.935 177.584 -0.110 0.000 1.055 6 A CA -0.332 51.568 52.037 -0.228 0.000 0.756 6 A CB 0.221 18.977 19.000 -0.406 0.000 0.986 6 A HN 0.154 nan 8.150 nan 0.000 0.505 7 V N 2.582 122.424 119.914 -0.119 0.000 2.458 7 V HA 0.260 4.378 4.120 -0.004 0.000 0.287 7 V C 1.149 177.223 176.094 -0.033 0.000 1.009 7 V CA 0.431 62.586 62.300 -0.242 0.000 1.091 7 V CB -0.308 31.024 31.823 -0.818 0.000 0.960 7 V HN 1.069 nan 8.190 nan 0.000 0.476 8 A N 4.857 127.669 122.820 -0.012 0.000 2.425 8 A HA 0.611 4.928 4.320 -0.004 0.000 0.249 8 A C 1.519 179.167 177.584 0.107 0.000 1.084 8 A CA 0.230 52.297 52.037 0.051 0.000 0.781 8 A CB 0.587 19.604 19.000 0.029 0.000 1.019 8 A HN 1.235 nan 8.150 nan 0.000 0.490 9 A N 1.206 124.098 122.820 0.120 0.000 1.940 9 A HA -0.088 4.229 4.320 -0.004 0.000 0.219 9 A C 1.014 178.672 177.584 0.124 0.000 1.176 9 A CA 1.966 54.085 52.037 0.137 0.000 0.631 9 A CB -0.200 18.855 19.000 0.092 0.000 0.814 9 A HN 0.699 nan 8.150 nan 0.000 0.446 10 D N -0.339 120.117 120.400 0.092 0.000 2.559 10 D HA 0.176 4.814 4.640 -0.004 0.000 0.234 10 D C -0.462 175.885 176.300 0.077 0.000 1.226 10 D CA -0.278 53.771 54.000 0.081 0.000 0.830 10 D CB -0.218 40.617 40.800 0.059 0.000 1.028 10 D HN 0.545 nan 8.370 nan 0.000 0.492 11 D N -0.216 120.236 120.400 0.087 0.000 2.472 11 D HA 0.106 4.743 4.640 -0.004 0.000 0.237 11 D C 1.449 177.811 176.300 0.104 0.000 1.141 11 D CA -0.057 53.995 54.000 0.086 0.000 0.875 11 D CB 1.187 42.041 40.800 0.091 0.000 1.192 11 D HN 0.032 nan 8.370 nan 0.000 0.450 12 A N 2.835 125.704 122.820 0.081 0.000 1.933 12 A HA -0.161 4.156 4.320 -0.004 0.000 0.218 12 A C 2.149 179.784 177.584 0.086 0.000 1.175 12 A CA 1.860 53.940 52.037 0.071 0.000 0.628 12 A CB -0.760 18.267 19.000 0.045 0.000 0.814 12 A HN 0.712 nan 8.150 nan 0.000 0.444 13 T N 0.176 114.792 114.554 0.103 0.000 2.777 13 T HA 0.039 4.387 4.350 -0.004 0.000 0.266 13 T C 2.249 177.072 174.700 0.205 0.000 1.040 13 T CA 1.411 63.566 62.100 0.092 0.000 1.141 13 T CB -0.438 68.451 68.868 0.037 0.000 0.868 13 T HN 0.593 nan 8.240 nan 0.000 0.444 14 A N 1.289 124.314 122.820 0.341 0.000 1.908 14 A HA -0.067 4.250 4.320 -0.004 0.000 0.218 14 A C 2.270 180.023 177.584 0.283 0.000 1.181 14 A CA 1.311 53.584 52.037 0.394 0.000 0.627 14 A CB -0.855 18.318 19.000 0.287 0.000 0.818 14 A HN 0.521 nan 8.150 nan 0.000 0.445 15 I N -0.305 120.379 120.570 0.190 0.000 2.127 15 I HA -0.321 3.846 4.170 -0.004 0.000 0.241 15 I C 2.990 179.184 176.117 0.128 0.000 1.075 15 I CA 1.289 62.675 61.300 0.143 0.000 1.334 15 I CB -0.388 37.673 38.000 0.101 0.000 1.040 15 I HN 0.365 nan 8.210 nan 0.000 0.405 16 A N 0.130 123.011 122.820 0.102 0.000 1.933 16 A HA -0.169 4.148 4.320 -0.004 0.000 0.218 16 A C 2.102 179.729 177.584 0.073 0.000 1.175 16 A CA 1.377 53.455 52.037 0.068 0.000 0.628 16 A CB -0.593 18.427 19.000 0.032 0.000 0.814 16 A HN 0.376 nan 8.150 nan 0.000 0.444 17 L N -1.032 120.250 121.223 0.097 0.000 2.591 17 L HA 0.178 4.516 4.340 -0.004 0.000 0.228 17 L C 0.497 177.461 176.870 0.157 0.000 1.133 17 L CA 0.790 55.680 54.840 0.084 0.000 0.880 17 L CB -0.672 41.414 42.059 0.046 0.000 1.033 17 L HN 0.466 nan 8.230 nan 0.000 0.450 18 K N -1.645 118.880 120.400 0.208 0.000 3.129 18 K HA -0.302 4.015 4.320 -0.004 0.000 0.273 18 K C -0.128 176.676 176.600 0.341 0.000 1.123 18 K CA 0.682 57.127 56.287 0.263 0.000 0.800 18 K CB -2.620 30.066 32.500 0.310 0.000 1.238 18 K HN 0.327 nan 8.250 nan 0.000 0.492 19 Y N 2.157 122.585 120.300 0.213 0.000 2.511 19 Y HA 0.212 4.760 4.550 -0.003 0.000 0.332 19 Y C 0.190 176.201 175.900 0.185 0.000 1.177 19 Y CA -0.177 58.046 58.100 0.205 0.000 1.422 19 Y CB 0.620 39.179 38.460 0.167 0.000 1.271 19 Y HN 0.161 nan 8.280 nan 0.000 0.550 20 N N 4.726 123.115 118.700 -0.520 0.000 2.371 20 N HA 0.065 4.802 4.740 -0.004 0.000 0.291 20 N C -0.049 174.976 175.510 -0.808 0.000 1.053 20 N CA -0.428 52.316 53.050 -0.509 0.000 0.870 20 N CB 1.828 40.232 38.487 -0.139 0.000 1.503 20 N HN 0.932 nan 8.380 nan 0.000 0.485 21 Q N 0.773 120.180 119.800 -0.654 0.000 2.437 21 Q HA -0.041 4.296 4.340 -0.004 0.000 0.210 21 Q C -0.576 175.321 176.000 -0.172 0.000 0.972 21 Q CA 1.116 56.716 55.803 -0.338 0.000 0.903 21 Q CB 0.196 28.924 28.738 -0.015 0.000 0.967 21 Q HN 0.304 nan 8.270 nan 0.000 0.486 22 D N -0.238 120.073 120.400 -0.148 0.000 2.461 22 D HA 0.331 4.969 4.640 -0.004 0.000 0.240 22 D C 0.286 176.534 176.300 -0.088 0.000 1.094 22 D CA -0.147 53.797 54.000 -0.092 0.000 0.868 22 D CB 1.372 42.129 40.800 -0.073 0.000 1.062 22 D HN 0.168 nan 8.370 nan 0.000 0.530 23 A N 2.745 125.533 122.820 -0.053 0.000 2.024 23 A HA -0.176 4.141 4.320 -0.004 0.000 0.220 23 A C 1.974 179.453 177.584 -0.174 0.000 1.164 23 A CA 2.180 54.178 52.037 -0.066 0.000 0.643 23 A CB -0.754 18.238 19.000 -0.014 0.000 0.806 23 A HN 0.644 nan 8.150 nan 0.000 0.451 24 T N -2.742 111.727 114.554 -0.141 0.000 3.035 24 T HA -0.000 4.347 4.350 -0.004 0.000 0.268 24 T C 1.346 175.960 174.700 -0.143 0.000 1.109 24 T CA 1.405 63.414 62.100 -0.152 0.000 1.119 24 T CB -0.216 68.582 68.868 -0.118 0.000 0.900 24 T HN 0.541 nan 8.240 nan 0.000 0.503 25 K N 1.638 121.963 120.400 -0.125 0.000 2.358 25 K HA 0.221 4.538 4.320 -0.004 0.000 0.197 25 K C 1.093 177.624 176.600 -0.115 0.000 1.025 25 K CA 0.002 56.226 56.287 -0.104 0.000 1.104 25 K CB 0.567 33.023 32.500 -0.074 0.000 0.855 25 K HN 0.534 nan 8.250 nan 0.000 0.531 26 S N 0.606 116.206 115.700 -0.167 0.000 2.661 26 S HA 0.129 4.596 4.470 -0.004 0.000 0.265 26 S C 0.727 175.154 174.600 -0.289 0.000 1.225 26 S CA -0.589 57.503 58.200 -0.180 0.000 0.986 26 S CB 0.943 64.023 63.200 -0.200 0.000 1.008 26 S HN 0.130 nan 8.310 nan 0.000 0.565 27 E N 0.185 120.211 120.200 -0.290 0.000 2.403 27 E HA 0.014 4.361 4.350 -0.004 0.000 0.187 27 E C 1.870 178.125 176.600 -0.576 0.000 1.073 27 E CA -0.172 56.070 56.400 -0.264 0.000 0.888 27 E CB -0.135 29.569 29.700 0.007 0.000 1.035 27 E HN 0.671 nan 8.360 nan 0.000 0.471 28 R N 0.123 119.921 120.500 -1.171 0.000 2.127 28 R HA -0.108 4.229 4.340 -0.004 0.000 0.238 28 R C 1.822 177.815 176.300 -0.511 0.000 1.134 28 R CA 1.135 56.449 56.100 -1.311 0.000 0.975 28 R CB -0.723 28.521 30.300 -1.760 0.000 0.865 28 R HN -0.005 nan 8.270 nan 0.000 0.447 29 V N 1.892 121.581 119.914 -0.375 0.000 2.307 29 V HA -0.211 3.906 4.120 -0.004 0.000 0.245 29 V C 2.825 178.845 176.094 -0.123 0.000 1.045 29 V CA 1.959 64.134 62.300 -0.209 0.000 1.024 29 V CB -0.793 30.925 31.823 -0.174 0.000 0.651 29 V HN 0.575 nan 8.190 nan 0.000 0.449 30 A N 0.078 122.830 122.820 -0.112 0.000 1.908 30 A HA -0.164 4.153 4.320 -0.004 0.000 0.218 30 A C 2.398 179.988 177.584 0.010 0.000 1.181 30 A CA 2.292 54.304 52.037 -0.042 0.000 0.627 30 A CB -0.804 18.179 19.000 -0.029 0.000 0.818 30 A HN 0.588 nan 8.150 nan 0.000 0.445 31 A N -1.251 121.592 122.820 0.038 0.000 1.930 31 A HA 0.342 4.659 4.320 -0.004 0.000 0.217 31 A C 1.784 179.457 177.584 0.147 0.000 1.175 31 A CA 1.592 53.725 52.037 0.159 0.000 0.627 31 A CB -0.984 18.248 19.000 0.386 0.000 0.815 31 A HN 2.137 nan 8.150 nan 0.000 0.443 32 A N -0.703 122.173 122.820 0.093 0.000 2.745 32 A HA -0.192 4.125 4.320 -0.004 0.000 0.296 32 A C 0.423 178.100 177.584 0.154 0.000 1.500 32 A CA 0.857 52.945 52.037 0.085 0.000 0.766 32 A CB -1.893 17.139 19.000 0.054 0.000 1.030 32 A HN 0.568 nan 8.150 nan 0.000 0.489 33 R N -0.067 120.584 120.500 0.252 0.000 2.623 33 R HA 0.314 4.651 4.340 -0.004 0.000 0.271 33 R C -2.126 174.365 176.300 0.318 0.000 1.043 33 R CA -0.701 55.597 56.100 0.330 0.000 1.083 33 R CB -0.006 30.613 30.300 0.531 0.000 0.974 33 R HN 0.506 nan 8.270 nan 0.000 0.436 34 P HA 0.123 nan 4.420 nan 0.000 0.276 34 P C 0.522 178.015 177.300 0.322 0.000 1.244 34 P CA 0.042 63.278 63.100 0.226 0.000 0.801 34 P CB 1.011 32.800 31.700 0.147 0.000 1.006 35 G N -0.142 108.805 108.800 0.245 0.000 2.352 35 G HA2 -0.118 3.840 3.960 -0.004 0.000 0.204 35 G HA3 -0.118 3.840 3.960 -0.004 0.000 0.204 35 G C -0.376 174.682 174.900 0.262 0.000 1.004 35 G CA -0.189 45.058 45.100 0.245 0.000 0.648 35 G HN 0.525 nan 8.290 nan 0.000 0.491 36 L N 0.736 122.126 121.223 0.278 0.000 2.469 36 L HA 0.520 4.858 4.340 -0.004 0.000 0.256 36 L C -2.461 174.432 176.870 0.039 0.000 1.006 36 L CA -2.306 52.624 54.840 0.150 0.000 0.832 36 L CB 2.498 44.655 42.059 0.163 0.000 1.421 36 L HN -0.115 nan 8.230 nan 0.000 0.410 37 P HA 0.059 nan 4.420 nan 0.000 0.266 37 P C -2.207 175.014 177.300 -0.131 0.000 1.193 37 P CA -0.843 62.225 63.100 -0.054 0.000 0.770 37 P CB 0.064 31.732 31.700 -0.054 0.000 0.836 38 P HA -0.196 nan 4.420 nan 0.000 0.216 38 P C 0.914 178.033 177.300 -0.301 0.000 1.150 38 P CA 1.530 64.476 63.100 -0.257 0.000 0.843 38 P CB -0.077 31.481 31.700 -0.236 0.000 0.787 39 E N -0.542 119.523 120.200 -0.225 0.000 2.401 39 E HA -0.145 4.203 4.350 -0.004 0.000 0.199 39 E C 1.328 177.790 176.600 -0.231 0.000 1.023 39 E CA 0.830 57.099 56.400 -0.217 0.000 0.859 39 E CB -0.588 29.018 29.700 -0.156 0.000 0.780 39 E HN 0.474 nan 8.360 nan 0.000 0.523 40 E N -0.013 120.050 120.200 -0.228 0.000 2.498 40 E HA 0.065 4.413 4.350 -0.004 0.000 0.203 40 E C -0.198 176.255 176.600 -0.246 0.000 1.013 40 E CA -0.090 56.185 56.400 -0.209 0.000 0.927 40 E CB 0.416 30.058 29.700 -0.096 0.000 1.012 40 E HN 0.302 nan 8.360 nan 0.000 0.482 41 Q N 1.482 121.040 119.800 -0.403 0.000 2.256 41 Q HA 0.196 4.533 4.340 -0.004 0.000 0.254 41 Q C -0.469 175.440 176.000 -0.152 0.000 0.916 41 Q CA -0.179 55.240 55.803 -0.640 0.000 0.932 41 Q CB 0.813 28.849 28.738 -1.170 0.000 1.207 41 Q HN 0.221 nan 8.270 nan 0.000 0.426 42 H N -1.474 117.569 119.070 -0.045 0.000 2.967 42 H HA 0.220 4.773 4.556 -0.004 0.000 0.318 42 H C -0.111 175.452 175.328 0.392 0.000 1.375 42 H CA -1.576 54.583 56.048 0.186 0.000 1.132 42 H CB -0.176 29.645 29.762 0.099 0.000 1.848 42 H HN 0.566 nan 8.280 nan 0.000 0.524 43 C N 0.731 120.214 119.300 0.305 0.000 2.411 43 C HA -0.018 4.440 4.460 -0.004 0.000 0.279 43 C C 2.955 177.947 174.990 0.003 0.000 1.288 43 C CA 1.762 60.905 59.018 0.207 0.000 1.764 43 C CB -1.631 26.208 27.740 0.166 0.000 1.974 43 C HN 0.864 nan 8.230 nan 0.000 0.498 44 A N 2.409 125.021 122.820 -0.345 0.000 1.978 44 A HA -0.202 4.115 4.320 -0.004 0.000 0.220 44 A C 1.637 179.119 177.584 -0.168 0.000 1.170 44 A CA 2.235 54.061 52.037 -0.351 0.000 0.636 44 A CB -0.567 18.074 19.000 -0.597 0.000 0.810 44 A HN 0.792 nan 8.150 nan 0.000 0.448 45 N N -1.502 117.168 118.700 -0.049 0.000 2.238 45 N HA 0.119 4.856 4.740 -0.004 0.000 0.222 45 N C -0.137 175.426 175.510 0.088 0.000 1.133 45 N CA -0.055 53.069 53.050 0.124 0.000 0.854 45 N CB -1.088 37.572 38.487 0.289 0.000 1.041 45 N HN 0.317 nan 8.380 nan 0.000 0.510 46 C N 0.760 120.076 119.300 0.028 0.000 2.466 46 C HA 0.273 4.730 4.460 -0.004 0.000 0.379 46 C C 2.045 176.881 174.990 -0.258 0.000 1.251 46 C CA -0.371 58.517 59.018 -0.216 0.000 2.263 46 C CB 0.898 28.609 27.740 -0.049 0.000 2.511 46 C HN 0.596 nan 8.230 nan 0.000 0.573 47 Q N 2.399 121.915 119.800 -0.473 0.000 2.181 47 Q HA -0.116 4.222 4.340 -0.004 0.000 0.205 47 Q C 0.947 176.605 176.000 -0.569 0.000 0.980 47 Q CA 2.388 57.834 55.803 -0.596 0.000 0.862 47 Q CB -0.321 27.860 28.738 -0.927 0.000 0.905 47 Q HN 0.855 nan 8.270 nan 0.000 0.429 48 F N -0.545 119.337 119.950 -0.115 0.000 2.776 48 F HA 0.232 4.754 4.527 -0.008 0.000 0.300 48 F C 1.107 176.892 175.800 -0.025 0.000 1.116 48 F CA -0.116 57.844 58.000 -0.066 0.000 1.375 48 F CB -0.195 38.765 39.000 -0.067 0.000 1.109 48 F HN 0.137 nan 8.300 nan 0.000 0.585 49 M N 1.883 121.536 119.600 0.088 0.000 2.239 49 M HA 0.077 4.554 4.480 -0.004 0.000 0.348 49 M C -0.603 175.725 176.300 0.046 0.000 1.239 49 M CA 0.754 56.100 55.300 0.076 0.000 1.114 49 M CB 0.403 33.029 32.600 0.045 0.000 1.641 49 M HN 0.212 nan 8.290 nan 0.000 0.453 50 Q N 3.884 123.720 119.800 0.059 0.000 2.413 50 Q HA 0.430 4.768 4.340 -0.004 0.000 0.258 50 Q C 0.558 176.583 176.000 0.041 0.000 1.037 50 Q CA -0.349 55.480 55.803 0.044 0.000 0.764 50 Q CB 1.318 30.089 28.738 0.054 0.000 1.217 50 Q HN 0.888 nan 8.270 nan 0.000 0.490 51 A N 2.124 124.959 122.820 0.026 0.000 2.067 51 A HA -0.145 4.173 4.320 -0.004 0.000 0.219 51 A C 1.249 178.851 177.584 0.030 0.000 1.158 51 A CA 1.455 53.508 52.037 0.027 0.000 0.661 51 A CB 0.088 19.096 19.000 0.014 0.000 0.801 51 A HN 0.627 nan 8.150 nan 0.000 0.452 52 D N -0.578 119.837 120.400 0.026 0.000 2.342 52 D HA 0.403 5.040 4.640 -0.004 0.000 0.221 52 D C 0.606 176.922 176.300 0.028 0.000 1.101 52 D CA 0.432 54.446 54.000 0.024 0.000 0.837 52 D CB -0.174 40.636 40.800 0.016 0.000 0.938 52 D HN 0.398 nan 8.370 nan 0.000 0.508 53 A N 0.354 123.197 122.820 0.037 0.000 2.531 53 A HA 0.482 4.799 4.320 -0.004 0.000 0.236 53 A C 0.747 178.352 177.584 0.034 0.000 1.062 53 A CA 0.071 52.131 52.037 0.038 0.000 0.760 53 A CB 0.100 19.131 19.000 0.051 0.000 0.995 53 A HN 0.347 nan 8.150 nan 0.000 0.501 54 A N 1.343 124.178 122.820 0.025 0.000 2.540 54 A HA 0.467 4.784 4.320 -0.004 0.000 0.239 54 A C 1.684 179.281 177.584 0.021 0.000 1.061 54 A CA 0.811 52.859 52.037 0.019 0.000 0.758 54 A CB -0.805 18.201 19.000 0.011 0.000 0.991 54 A HN 2.792 nan 8.150 nan 0.000 0.502 55 G N 0.691 109.503 108.800 0.020 0.000 2.168 55 G HA2 0.118 4.075 3.960 -0.004 0.000 0.263 55 G HA3 0.118 4.075 3.960 -0.004 0.000 0.263 55 G C 0.644 175.573 174.900 0.048 0.000 0.977 55 G CA 0.609 45.720 45.100 0.019 0.000 0.659 55 G HN 2.271 nan 8.290 nan 0.000 0.533 56 A N 0.042 122.901 122.820 0.065 0.000 2.498 56 A HA 0.657 4.975 4.320 -0.004 0.000 0.239 56 A C 1.001 178.650 177.584 0.107 0.000 1.068 56 A CA 1.618 53.716 52.037 0.102 0.000 0.766 56 A CB 0.247 19.296 19.000 0.081 0.000 1.003 56 A HN 1.892 nan 8.150 nan 0.000 0.497 57 T N -1.559 113.089 114.554 0.156 0.000 2.773 57 T HA 0.459 4.806 4.350 -0.004 0.000 0.278 57 T C 0.230 174.996 174.700 0.110 0.000 1.011 57 T CA -0.228 61.957 62.100 0.142 0.000 1.014 57 T CB 0.886 69.878 68.868 0.205 0.000 1.293 57 T HN 0.398 nan 8.240 nan 0.000 0.554 58 D N -0.062 120.386 120.400 0.078 0.000 2.218 58 D HA -0.060 4.577 4.640 -0.004 0.000 0.204 58 D C 1.558 177.854 176.300 -0.007 0.000 0.976 58 D CA 1.179 55.200 54.000 0.035 0.000 0.853 58 D CB 0.136 40.952 40.800 0.026 0.000 0.939 58 D HN 0.806 nan 8.370 nan 0.000 0.481 59 E N -1.363 118.823 120.200 -0.024 0.000 2.276 59 E HA -0.030 4.317 4.350 -0.004 0.000 0.193 59 E C -0.226 176.110 176.600 -0.439 0.000 0.983 59 E CA 0.015 56.262 56.400 -0.256 0.000 0.861 59 E CB 0.418 29.917 29.700 -0.335 0.000 0.817 59 E HN 0.088 nan 8.360 nan 0.000 0.485 60 W N 1.549 122.865 121.300 0.027 0.000 2.538 60 W HA 0.444 5.101 4.660 -0.006 0.000 0.322 60 W C -0.407 176.123 176.519 0.019 0.000 1.028 60 W CA -0.971 56.389 57.345 0.024 0.000 1.228 60 W CB 1.322 30.792 29.460 0.017 0.000 1.356 60 W HN -0.333 nan 8.180 nan 0.000 0.452 61 K N 1.445 121.978 120.400 0.221 0.000 2.433 61 K HA 0.691 5.008 4.320 -0.004 0.000 0.252 61 K C 0.204 176.882 176.600 0.130 0.000 1.015 61 K CA -1.066 55.302 56.287 0.136 0.000 0.860 61 K CB 1.418 33.964 32.500 0.076 0.000 1.359 61 K HN 0.582 nan 8.250 nan 0.000 0.452 62 G N -0.303 108.556 108.800 0.097 0.000 2.599 62 G HA2 0.366 4.323 3.960 -0.004 0.000 0.264 62 G HA3 0.366 4.323 3.960 -0.004 0.000 0.264 62 G C -0.754 174.210 174.900 0.107 0.000 1.200 62 G CA -0.244 44.911 45.100 0.092 0.000 0.896 62 G HN 0.504 nan 8.290 nan 0.000 0.536 63 C N 0.312 119.688 119.300 0.127 0.000 2.608 63 C HA 0.449 4.906 4.460 -0.004 0.000 0.325 63 C C 1.385 176.458 174.990 0.137 0.000 1.147 63 C CA -0.573 58.546 59.018 0.168 0.000 1.359 63 C CB 0.963 28.856 27.740 0.255 0.000 1.912 63 C HN 1.019 nan 8.230 nan 0.000 0.466 64 Q N 2.244 122.124 119.800 0.133 0.000 2.197 64 Q HA -0.145 4.192 4.340 -0.004 0.000 0.207 64 Q C 1.231 177.201 176.000 -0.049 0.000 0.984 64 Q CA 1.942 57.790 55.803 0.074 0.000 0.869 64 Q CB 0.052 28.898 28.738 0.181 0.000 0.906 64 Q HN 0.910 nan 8.270 nan 0.000 0.426 65 L N -0.712 120.429 121.223 -0.138 0.000 2.558 65 L HA 0.086 4.424 4.340 -0.004 0.000 0.225 65 L C -0.035 176.510 176.870 -0.541 0.000 1.128 65 L CA -0.043 54.561 54.840 -0.393 0.000 0.868 65 L CB 0.255 41.968 42.059 -0.578 0.000 1.006 65 L HN 0.090 nan 8.230 nan 0.000 0.454 66 F N 0.391 120.280 119.950 -0.101 0.000 2.531 66 F HA 0.378 4.904 4.527 -0.003 0.000 0.333 66 F C -2.247 173.516 175.800 -0.062 0.000 1.292 66 F CA -2.409 55.533 58.000 -0.097 0.000 1.184 66 F CB 0.267 39.184 39.000 -0.137 0.000 1.426 66 F HN -0.224 nan 8.300 nan 0.000 0.559 67 P HA 0.132 nan 4.420 nan 0.000 0.262 67 P C 0.985 178.312 177.300 0.046 0.000 1.182 67 P CA 1.046 64.168 63.100 0.036 0.000 0.761 67 P CB 0.775 32.475 31.700 0.000 0.000 0.795 68 G N 1.656 110.479 108.800 0.037 0.000 2.184 68 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.264 68 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.264 68 G C 0.214 175.125 174.900 0.020 0.000 0.975 68 G CA 0.257 45.370 45.100 0.023 0.000 0.642 68 G HN 0.547 nan 8.290 nan 0.000 0.536 69 K N -0.923 119.499 120.400 0.036 0.000 2.303 69 K HA 0.859 5.176 4.320 -0.004 0.000 0.233 69 K C -0.187 176.422 176.600 0.015 0.000 1.046 69 K CA -0.920 55.371 56.287 0.006 0.000 0.895 69 K CB 1.369 33.864 32.500 -0.009 0.000 1.220 69 K HN 0.099 nan 8.250 nan 0.000 0.470 70 L N 2.193 123.417 121.223 0.001 0.000 2.385 70 L HA 0.452 4.789 4.340 -0.004 0.000 0.273 70 L C -0.592 176.371 176.870 0.156 0.000 0.990 70 L CA -1.117 53.784 54.840 0.102 0.000 0.821 70 L CB 1.422 43.559 42.059 0.129 0.000 1.279 70 L HN 0.537 nan 8.230 nan 0.000 0.412 71 I N -0.639 120.032 120.570 0.169 0.000 3.062 71 I HA 0.486 4.653 4.170 -0.004 0.000 0.316 71 I C -0.081 176.190 176.117 0.257 0.000 1.041 71 I CA -0.553 60.857 61.300 0.183 0.000 1.069 71 I CB 0.638 38.652 38.000 0.022 0.000 1.300 71 I HN 0.439 nan 8.210 nan 0.000 0.518 72 N N 1.408 120.131 118.700 0.038 0.000 2.455 72 N HA 0.173 4.910 4.740 -0.004 0.000 0.280 72 N C 1.074 176.486 175.510 -0.163 0.000 1.055 72 N CA -0.189 52.602 53.050 -0.432 0.000 0.961 72 N CB 1.929 40.064 38.487 -0.586 0.000 1.121 72 N HN 0.750 nan 8.380 nan 0.000 0.476 73 V N 1.639 121.424 119.914 -0.215 0.000 2.688 73 V HA -0.170 3.948 4.120 -0.004 0.000 0.256 73 V C 1.050 177.121 176.094 -0.038 0.000 1.084 73 V CA 1.586 63.818 62.300 -0.114 0.000 1.103 73 V CB -0.655 31.093 31.823 -0.125 0.000 0.688 73 V HN 0.635 nan 8.190 nan 0.000 0.480 74 N N 0.971 119.655 118.700 -0.028 0.000 2.322 74 N HA 0.278 5.015 4.740 -0.004 0.000 0.194 74 N C 1.020 176.573 175.510 0.072 0.000 1.126 74 N CA 0.244 53.343 53.050 0.081 0.000 0.845 74 N CB 0.255 38.739 38.487 -0.006 0.000 0.976 74 N HN 0.678 nan 8.380 nan 0.000 0.475 75 G N 0.226 109.069 108.800 0.072 0.000 2.535 75 G HA2 0.319 4.277 3.960 -0.004 0.000 0.282 75 G HA3 0.319 4.277 3.960 -0.004 0.000 0.282 75 G C -1.316 173.743 174.900 0.266 0.000 1.350 75 G CA -0.289 44.853 45.100 0.070 0.000 1.039 75 G HN 0.289 nan 8.290 nan 0.000 0.509 76 W N -1.152 120.153 121.300 0.008 0.000 3.419 76 W HA 0.447 5.106 4.660 -0.001 0.000 0.298 76 W C -0.572 176.064 176.519 0.196 0.000 1.260 76 W CA -0.974 56.444 57.345 0.121 0.000 1.199 76 W CB 0.888 30.349 29.460 0.002 0.000 1.349 76 W HN 0.874 nan 8.180 nan 0.000 0.557 77 C N 2.236 121.279 119.300 -0.428 0.000 3.285 77 C HA 0.857 5.314 4.460 -0.004 0.000 0.320 77 C C 1.100 175.263 174.990 -1.378 0.000 1.411 77 C CA -0.162 58.564 59.018 -0.486 0.000 1.429 77 C CB 1.297 29.097 27.740 0.101 0.000 1.812 77 C HN 1.323 nan 8.230 nan 0.000 0.454 78 A N 0.347 122.767 122.820 -0.667 0.000 2.239 78 A HA 0.154 4.472 4.320 -0.004 0.000 0.209 78 A C 1.917 179.374 177.584 -0.211 0.000 1.171 78 A CA 1.657 53.461 52.037 -0.389 0.000 0.768 78 A CB -0.629 18.376 19.000 0.008 0.000 0.790 78 A HN 1.282 nan 8.150 nan 0.000 0.478 79 S N -1.642 113.918 115.700 -0.234 0.000 2.577 79 S HA 0.079 4.546 4.470 -0.004 0.000 0.219 79 S C 0.115 174.713 174.600 -0.004 0.000 0.962 79 S CA -0.792 57.332 58.200 -0.126 0.000 0.921 79 S CB -0.427 62.615 63.200 -0.264 0.000 0.789 79 S HN 0.584 nan 8.310 nan 0.000 0.497 80 W N 2.722 123.852 121.300 -0.282 0.000 2.343 80 W HA 0.221 4.880 4.660 -0.001 0.000 0.337 80 W C -0.717 175.835 176.519 0.054 0.000 1.320 80 W CA 1.011 58.272 57.345 -0.140 0.000 1.290 80 W CB 0.207 29.482 29.460 -0.308 0.000 1.206 80 W HN 0.031 nan 8.180 nan 0.000 0.565 81 T N 8.058 122.035 114.554 -0.962 0.000 3.071 81 T HA 0.179 4.527 4.350 -0.004 0.000 0.311 81 T C -0.958 172.958 174.700 -1.307 0.000 1.042 81 T CA -0.865 60.691 62.100 -0.906 0.000 1.028 81 T CB 1.011 69.661 68.868 -0.363 0.000 1.068 81 T HN 0.418 nan 8.240 nan 0.000 0.451 82 L N 3.418 123.873 121.223 -1.279 0.000 2.499 82 L HA 0.286 4.623 4.340 -0.004 0.000 0.273 82 L C 0.636 177.265 176.870 -0.402 0.000 1.195 82 L CA 0.205 54.638 54.840 -0.680 0.000 0.882 82 L CB 0.136 42.076 42.059 -0.198 0.000 1.133 82 L HN 0.571 nan 8.230 nan 0.000 0.483 83 K N 4.539 124.764 120.400 -0.291 0.000 2.412 83 K HA 0.429 4.746 4.320 -0.004 0.000 0.284 83 K C -0.411 176.105 176.600 -0.141 0.000 1.046 83 K CA 0.088 56.239 56.287 -0.227 0.000 0.999 83 K CB 0.320 32.717 32.500 -0.172 0.000 0.941 83 K HN 0.831 nan 8.250 nan 0.000 0.474 84 A N 3.669 126.404 122.820 -0.141 0.000 2.269 84 A HA 0.604 4.921 4.320 -0.004 0.000 0.319 84 A C 0.433 177.975 177.584 -0.070 0.000 1.110 84 A CA -0.288 51.696 52.037 -0.088 0.000 0.847 84 A CB 0.792 19.737 19.000 -0.091 0.000 1.161 84 A HN 0.890 nan 8.150 nan 0.000 0.497 85 G N 0.000 108.772 108.800 -0.047 0.000 5.446 85 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 85 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 85 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 85 G HN 0.000 nan 8.290 nan 0.000 0.925