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 1yxb_1_E DATA FIRST_RESID 4 DATA SEQUENCE KTFEELFTEL QHKAANXXXX TSRTAELVDK GVHAIGKKVV EEAAEVWXAA DATA SEQUENCE EYEGKDAAAE EISQLLYHVQ VXXVARGISL DDVYAHLL 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.655 176.600 0.092 0.000 0.988 4 K CA 0.000 56.325 56.287 0.063 0.000 0.838 4 K CB 0.000 32.530 32.500 0.050 0.000 1.064 5 T N 1.033 115.648 114.554 0.102 0.000 2.904 5 T HA 0.147 4.498 4.350 0.001 0.000 0.290 5 T C 0.580 175.406 174.700 0.211 0.000 1.018 5 T CA -0.417 61.773 62.100 0.149 0.000 1.075 5 T CB 0.690 69.637 68.868 0.132 0.000 0.986 5 T HN 0.121 nan 8.240 nan 0.000 0.523 6 F N 1.641 121.652 119.950 0.102 0.000 2.120 6 F HA -0.132 4.395 4.527 0.000 0.000 0.300 6 F C 2.226 178.124 175.800 0.164 0.000 1.095 6 F CA 1.684 59.760 58.000 0.127 0.000 1.249 6 F CB -0.166 38.916 39.000 0.136 0.000 0.995 6 F HN 0.712 nan 8.300 nan 0.000 0.480 7 E N -0.331 120.047 120.200 0.295 0.000 2.150 7 E HA -0.208 4.143 4.350 0.001 0.000 0.193 7 E C 2.016 178.710 176.600 0.157 0.000 0.985 7 E CA 1.437 57.974 56.400 0.228 0.000 0.814 7 E CB -0.225 29.630 29.700 0.258 0.000 0.752 7 E HN 0.612 nan 8.360 nan 0.000 0.466 8 E N 0.778 121.049 120.200 0.118 0.000 2.046 8 E HA -0.103 4.247 4.350 0.001 0.000 0.190 8 E C 2.201 178.828 176.600 0.044 0.000 0.982 8 E CA 0.614 57.058 56.400 0.073 0.000 0.800 8 E CB -0.026 29.712 29.700 0.063 0.000 0.756 8 E HN 0.179 nan 8.360 nan 0.000 0.449 9 L N 0.268 121.515 121.223 0.040 0.000 2.131 9 L HA -0.151 4.189 4.340 0.001 0.000 0.210 9 L C 2.388 179.255 176.870 -0.005 0.000 1.092 9 L CA 0.727 55.576 54.840 0.015 0.000 0.759 9 L CB -0.342 41.728 42.059 0.018 0.000 0.903 9 L HN 0.126 nan 8.230 nan 0.000 0.435 10 F N 0.952 120.796 119.950 -0.176 0.000 2.146 10 F HA -0.190 4.337 4.527 0.000 0.000 0.298 10 F C 2.440 178.181 175.800 -0.098 0.000 1.096 10 F CA 1.829 59.709 58.000 -0.200 0.000 1.275 10 F CB -0.484 38.341 39.000 -0.292 0.000 1.008 10 F HN -0.077 nan 8.300 nan 0.000 0.480 11 T N 0.335 114.798 114.554 -0.150 0.000 2.915 11 T HA -0.129 4.222 4.350 0.001 0.000 0.269 11 T C 1.745 176.354 174.700 -0.152 0.000 1.071 11 T CA 1.295 63.285 62.100 -0.182 0.000 1.132 11 T CB -0.201 68.642 68.868 -0.041 0.000 0.878 11 T HN 0.281 nan 8.240 nan 0.000 0.479 12 E N 1.269 121.411 120.200 -0.098 0.000 2.072 12 E HA 0.002 4.353 4.350 0.001 0.000 0.191 12 E C 2.279 178.846 176.600 -0.053 0.000 0.985 12 E CA 0.752 57.128 56.400 -0.040 0.000 0.801 12 E CB -0.333 29.359 29.700 -0.013 0.000 0.750 12 E HN 0.474 nan 8.360 nan 0.000 0.452 13 L N 0.775 121.915 121.223 -0.139 0.000 2.141 13 L HA -0.168 4.172 4.340 0.001 0.000 0.209 13 L C 2.566 179.303 176.870 -0.221 0.000 1.094 13 L CA 0.932 55.678 54.840 -0.156 0.000 0.763 13 L CB -0.378 41.574 42.059 -0.180 0.000 0.908 13 L HN 0.106 nan 8.230 nan 0.000 0.437 14 Q N -1.072 118.523 119.800 -0.342 0.000 2.170 14 Q HA -0.235 4.105 4.340 0.001 0.000 0.203 14 Q C 2.133 178.066 176.000 -0.113 0.000 0.976 14 Q CA 1.343 56.974 55.803 -0.287 0.000 0.858 14 Q CB -0.186 28.335 28.738 -0.362 0.000 0.907 14 Q HN 0.587 nan 8.270 nan 0.000 0.433 15 H N 1.149 120.127 119.070 -0.153 0.000 2.363 15 H HA -0.014 4.543 4.556 0.000 0.000 0.301 15 H C 1.447 176.731 175.328 -0.073 0.000 1.074 15 H CA 1.034 57.025 56.048 -0.095 0.000 1.354 15 H CB 0.396 30.112 29.762 -0.077 0.000 1.397 15 H HN 0.073 nan 8.280 nan 0.000 0.516 16 K N 0.217 120.521 120.400 -0.161 0.000 2.360 16 K HA -0.015 4.306 4.320 0.001 0.000 0.201 16 K C 1.814 178.321 176.600 -0.154 0.000 1.046 16 K CA 0.631 56.812 56.287 -0.177 0.000 0.945 16 K CB 0.192 32.652 32.500 -0.068 0.000 0.750 16 K HN 0.232 nan 8.250 nan 0.000 0.464 17 A N 0.672 123.408 122.820 -0.140 0.000 2.275 17 A HA 0.227 4.547 4.320 0.001 0.000 0.212 17 A C 2.032 179.553 177.584 -0.106 0.000 1.201 17 A CA 0.608 52.581 52.037 -0.107 0.000 0.843 17 A CB -0.070 18.870 19.000 -0.100 0.000 0.873 17 A HN 0.236 nan 8.150 nan 0.000 0.492 18 A N -0.058 122.674 122.820 -0.146 0.000 2.121 18 A HA 0.023 4.344 4.320 0.001 0.000 0.218 18 A C 1.007 178.530 177.584 -0.101 0.000 1.154 18 A CA 0.621 52.587 52.037 -0.118 0.000 0.679 18 A CB -0.210 18.706 19.000 -0.141 0.000 0.795 18 A HN 0.569 nan 8.150 nan 0.000 0.458 25 S N 2.120 117.815 115.700 -0.008 0.000 2.845 25 S HA 0.006 4.477 4.470 0.001 0.000 0.246 25 S C 1.411 176.010 174.600 -0.003 0.000 0.987 25 S CA 0.722 58.921 58.200 -0.003 0.000 1.012 25 S CB -0.292 62.907 63.200 -0.002 0.000 0.793 25 S HN 0.255 nan 8.310 nan 0.000 0.544 26 R N 0.563 121.059 120.500 -0.006 0.000 1.835 26 R HA 0.176 4.516 4.340 0.001 0.000 0.162 26 R C 0.448 176.747 176.300 -0.001 0.000 1.911 26 R CA 0.432 56.529 56.100 -0.005 0.000 1.491 26 R CB -0.733 29.561 30.300 -0.010 0.000 1.166 26 R HN 0.156 nan 8.270 nan 0.000 0.478 27 T N 1.706 116.259 114.554 -0.001 0.000 2.909 27 T HA 0.348 4.698 4.350 0.001 0.000 0.289 27 T C -0.269 174.450 174.700 0.031 0.000 1.005 27 T CA -0.353 61.751 62.100 0.007 0.000 1.084 27 T CB 1.461 70.332 68.868 0.005 0.000 0.975 27 T HN 0.442 nan 8.240 nan 0.000 0.509 28 A N 3.135 125.988 122.820 0.055 0.000 2.498 28 A HA -0.057 4.263 4.320 0.001 0.000 0.287 28 A C 0.698 178.334 177.584 0.087 0.000 1.000 28 A CA 0.455 52.551 52.037 0.098 0.000 1.036 28 A CB -0.261 18.848 19.000 0.182 0.000 0.842 28 A HN 0.647 nan 8.150 nan 0.000 0.474 29 E N 3.181 123.414 120.200 0.055 0.000 2.490 29 E HA 0.291 4.642 4.350 0.001 0.000 0.232 29 E C 0.569 177.190 176.600 0.036 0.000 1.091 29 E CA -0.116 56.303 56.400 0.031 0.000 1.050 29 E CB 0.442 30.149 29.700 0.011 0.000 1.342 29 E HN 0.738 nan 8.360 nan 0.000 0.454 30 L N 0.094 121.346 121.223 0.048 0.000 2.313 30 L HA -0.066 4.274 4.340 0.001 0.000 0.214 30 L C 2.062 178.949 176.870 0.028 0.000 1.119 30 L CA 0.354 55.226 54.840 0.052 0.000 0.809 30 L CB -0.111 41.996 42.059 0.081 0.000 0.933 30 L HN 0.175 nan 8.230 nan 0.000 0.449 31 V N -0.028 119.891 119.914 0.008 0.000 2.469 31 V HA -0.332 3.788 4.120 0.001 0.000 0.251 31 V C 2.114 178.211 176.094 0.004 0.000 1.064 31 V CA 2.170 64.469 62.300 -0.003 0.000 1.066 31 V CB -0.533 31.278 31.823 -0.021 0.000 0.667 31 V HN 0.489 nan 8.190 nan 0.000 0.461 32 D N 0.119 120.523 120.400 0.006 0.000 2.123 32 D HA -0.145 4.495 4.640 0.001 0.000 0.200 32 D C 2.213 178.522 176.300 0.015 0.000 0.976 32 D CA 1.139 55.143 54.000 0.006 0.000 0.831 32 D CB -0.070 40.733 40.800 0.004 0.000 0.974 32 D HN 0.367 nan 8.370 nan 0.000 0.469 33 K N -0.312 120.103 120.400 0.024 0.000 2.209 33 K HA 0.158 4.479 4.320 0.001 0.000 0.204 33 K C 1.180 177.804 176.600 0.041 0.000 1.048 33 K CA 0.711 57.018 56.287 0.034 0.000 0.940 33 K CB -0.085 32.443 32.500 0.045 0.000 0.729 33 K HN 0.300 nan 8.250 nan 0.000 0.451 34 G N -0.218 108.604 108.800 0.037 0.000 2.631 34 G HA2 -0.235 3.725 3.960 0.001 0.000 0.504 34 G HA3 -0.235 3.725 3.960 0.001 0.000 0.504 34 G C 0.542 175.473 174.900 0.051 0.000 1.306 34 G CA -0.458 44.667 45.100 0.041 0.000 0.897 34 G HN -0.134 nan 8.290 nan 0.000 0.520 35 V N -0.101 119.843 119.914 0.051 0.000 2.287 35 V HA -0.208 3.913 4.120 0.001 0.000 0.248 35 V C 2.368 178.492 176.094 0.051 0.000 1.053 35 V CA 3.196 65.522 62.300 0.042 0.000 1.027 35 V CB -1.035 30.811 31.823 0.038 0.000 0.646 35 V HN 0.880 nan 8.190 nan 0.000 0.447 36 H N 0.506 119.577 119.070 0.002 0.000 2.289 36 H HA -0.194 4.362 4.556 0.001 0.000 0.296 36 H C 2.170 177.498 175.328 0.000 0.000 1.091 36 H CA 2.271 58.319 56.048 0.001 0.000 1.274 36 H CB -0.241 29.522 29.762 0.001 0.000 1.364 36 H HN 0.383 nan 8.280 nan 0.000 0.490 37 A N 0.306 123.192 122.820 0.109 0.000 1.933 37 A HA -0.103 4.218 4.320 0.001 0.000 0.218 37 A C 2.509 180.087 177.584 -0.010 0.000 1.175 37 A CA 1.653 53.723 52.037 0.055 0.000 0.628 37 A CB -0.670 18.378 19.000 0.081 0.000 0.814 37 A HN 0.534 nan 8.150 nan 0.000 0.444 38 I N -0.502 120.069 120.570 0.001 0.000 2.353 38 I HA -0.123 4.047 4.170 0.001 0.000 0.248 38 I C 2.642 178.729 176.117 -0.049 0.000 1.119 38 I CA 0.905 62.206 61.300 0.002 0.000 1.417 38 I CB -0.574 37.439 38.000 0.022 0.000 1.078 38 I HN 0.378 nan 8.210 nan 0.000 0.421 39 G N 1.178 109.928 108.800 -0.082 0.000 2.418 39 G HA2 -0.208 3.752 3.960 0.001 0.000 0.217 39 G HA3 -0.208 3.752 3.960 0.001 0.000 0.217 39 G C 1.725 176.540 174.900 -0.143 0.000 1.158 39 G CA 0.478 45.511 45.100 -0.112 0.000 0.771 39 G HN 0.306 nan 8.290 nan 0.000 0.545 40 K N 0.310 120.597 120.400 -0.189 0.000 2.032 40 K HA -0.086 4.234 4.320 0.001 0.000 0.209 40 K C 2.606 179.129 176.600 -0.129 0.000 1.048 40 K CA 1.182 57.375 56.287 -0.156 0.000 0.927 40 K CB -0.089 32.331 32.500 -0.134 0.000 0.712 40 K HN 0.058 nan 8.250 nan 0.000 0.441 41 K N 0.797 121.096 120.400 -0.167 0.000 2.026 41 K HA -0.097 4.223 4.320 0.001 0.000 0.208 41 K C 2.234 178.698 176.600 -0.227 0.000 1.048 41 K CA 0.964 57.076 56.287 -0.291 0.000 0.929 41 K CB -0.696 31.438 32.500 -0.609 0.000 0.713 41 K HN -0.004 nan 8.250 nan 0.000 0.439 42 V N 1.223 121.060 119.914 -0.129 0.000 2.332 42 V HA -0.196 3.924 4.120 0.001 0.000 0.248 42 V C 2.511 178.591 176.094 -0.023 0.000 1.055 42 V CA 1.417 63.695 62.300 -0.036 0.000 1.038 42 V CB -0.373 31.446 31.823 -0.008 0.000 0.651 42 V HN -0.015 nan 8.190 nan 0.000 0.450 43 V N 0.851 120.741 119.914 -0.040 0.000 2.427 43 V HA -0.229 3.891 4.120 0.001 0.000 0.248 43 V C 2.511 178.603 176.094 -0.004 0.000 1.051 43 V CA 2.170 64.460 62.300 -0.018 0.000 1.048 43 V CB -0.588 31.215 31.823 -0.033 0.000 0.666 43 V HN 0.879 nan 8.190 nan 0.000 0.456 44 E N -0.525 119.658 120.200 -0.028 0.000 2.158 44 E HA -0.182 4.168 4.350 0.001 0.000 0.191 44 E C 1.867 178.473 176.600 0.011 0.000 0.982 44 E CA 0.999 57.391 56.400 -0.013 0.000 0.823 44 E CB -0.241 29.439 29.700 -0.034 0.000 0.766 44 E HN 0.476 nan 8.360 nan 0.000 0.468 45 E N 1.103 121.304 120.200 0.003 0.000 2.107 45 E HA -0.072 4.278 4.350 0.001 0.000 0.191 45 E C 2.138 178.786 176.600 0.079 0.000 0.982 45 E CA 1.105 57.533 56.400 0.047 0.000 0.809 45 E CB -0.206 29.534 29.700 0.067 0.000 0.756 45 E HN 0.436 nan 8.360 nan 0.000 0.459 46 A N 1.600 124.464 122.820 0.072 0.000 1.902 46 A HA -0.112 4.208 4.320 0.001 0.000 0.217 46 A C 2.424 180.100 177.584 0.154 0.000 1.181 46 A CA 2.073 54.167 52.037 0.094 0.000 0.623 46 A CB -0.564 18.477 19.000 0.068 0.000 0.818 46 A HN 0.263 nan 8.150 nan 0.000 0.443 47 A N -0.275 122.632 122.820 0.144 0.000 1.902 47 A HA -0.157 4.163 4.320 0.001 0.000 0.217 47 A C 1.945 179.623 177.584 0.156 0.000 1.181 47 A CA 1.545 53.690 52.037 0.179 0.000 0.623 47 A CB -0.462 18.600 19.000 0.103 0.000 0.818 47 A HN 0.599 nan 8.150 nan 0.000 0.443 48 E N -0.257 120.009 120.200 0.110 0.000 2.106 48 E HA -0.110 4.240 4.350 0.001 0.000 0.192 48 E C 2.087 178.766 176.600 0.133 0.000 0.984 48 E CA 1.220 57.677 56.400 0.096 0.000 0.806 48 E CB -0.340 29.404 29.700 0.072 0.000 0.750 48 E HN 0.410 nan 8.360 nan 0.000 0.458 49 V N 1.203 121.207 119.914 0.150 0.000 2.295 49 V HA -0.187 3.933 4.120 0.001 0.000 0.246 49 V C 1.375 177.607 176.094 0.231 0.000 1.049 49 V CA 1.178 63.571 62.300 0.155 0.000 1.024 49 V CB -0.407 31.491 31.823 0.124 0.000 0.648 49 V HN 0.346 nan 8.190 nan 0.000 0.447 53 A N 0.307 123.219 122.820 0.153 0.000 1.972 53 A HA -0.024 4.296 4.320 0.001 0.000 0.219 53 A C 1.766 179.405 177.584 0.091 0.000 1.169 53 A CA 2.375 54.487 52.037 0.126 0.000 0.635 53 A CB -0.320 18.773 19.000 0.154 0.000 0.810 53 A HN 0.579 nan 8.150 nan 0.000 0.446 54 E N -1.625 118.629 120.200 0.089 0.000 2.060 54 E HA -0.034 4.316 4.350 0.001 0.000 0.189 54 E C 1.345 177.780 176.600 -0.276 0.000 0.974 54 E CA 1.222 57.552 56.400 -0.118 0.000 0.808 54 E CB -0.199 29.356 29.700 -0.241 0.000 0.768 54 E HN 0.705 nan 8.360 nan 0.000 0.453 55 Y N -0.194 120.116 120.300 0.016 0.000 2.462 55 Y HA 0.302 4.852 4.550 0.000 0.000 0.253 55 Y C 0.722 176.628 175.900 0.010 0.000 1.095 55 Y CA -0.195 57.906 58.100 0.003 0.000 1.283 55 Y CB 0.643 39.092 38.460 -0.018 0.000 1.138 55 Y HN -0.131 nan 8.280 nan 0.000 0.522 56 E N -0.088 120.205 120.200 0.155 0.000 2.285 56 E HA 0.392 4.742 4.350 0.001 0.000 0.254 56 E C 0.228 176.868 176.600 0.066 0.000 1.011 56 E CA -0.505 55.955 56.400 0.100 0.000 0.873 56 E CB 0.679 30.432 29.700 0.089 0.000 1.229 56 E HN 0.173 nan 8.360 nan 0.000 0.422 57 G N 0.174 109.006 108.800 0.053 0.000 2.616 57 G HA2 0.057 4.017 3.960 0.001 0.000 0.268 57 G HA3 0.057 4.017 3.960 0.001 0.000 0.268 57 G C 0.642 175.566 174.900 0.040 0.000 1.213 57 G CA -0.202 44.922 45.100 0.040 0.000 0.926 57 G HN 0.292 nan 8.290 nan 0.000 0.523 58 K N -0.849 119.570 120.400 0.032 0.000 2.063 58 K HA -0.123 4.197 4.320 0.001 0.000 0.208 58 K C 1.977 178.597 176.600 0.034 0.000 1.048 58 K CA 1.735 58.041 56.287 0.031 0.000 0.928 58 K CB -0.061 32.453 32.500 0.024 0.000 0.713 58 K HN 0.612 nan 8.250 nan 0.000 0.442 59 D N 0.439 120.858 120.400 0.032 0.000 2.097 59 D HA -0.135 4.505 4.640 0.001 0.000 0.195 59 D C 1.794 178.117 176.300 0.038 0.000 0.989 59 D CA 1.456 55.475 54.000 0.032 0.000 0.827 59 D CB 0.004 40.821 40.800 0.027 0.000 0.966 59 D HN 0.188 nan 8.370 nan 0.000 0.456 60 A N 0.415 123.259 122.820 0.040 0.000 1.908 60 A HA -0.031 4.289 4.320 0.001 0.000 0.218 60 A C 2.352 179.970 177.584 0.056 0.000 1.181 60 A CA 2.275 54.340 52.037 0.046 0.000 0.627 60 A CB -1.082 17.947 19.000 0.048 0.000 0.818 60 A HN 0.345 nan 8.150 nan 0.000 0.445 61 A N -0.430 122.426 122.820 0.059 0.000 1.969 61 A HA 0.243 4.564 4.320 0.001 0.000 0.218 61 A C 2.435 180.057 177.584 0.063 0.000 1.169 61 A CA 1.800 53.877 52.037 0.067 0.000 0.635 61 A CB -0.806 18.233 19.000 0.065 0.000 0.810 61 A HN 1.005 nan 8.150 nan 0.000 0.445 62 A N -0.426 122.426 122.820 0.053 0.000 1.929 62 A HA -0.122 4.199 4.320 0.001 0.000 0.216 62 A C 2.006 179.625 177.584 0.060 0.000 1.176 62 A CA 1.611 53.679 52.037 0.053 0.000 0.628 62 A CB -0.426 18.600 19.000 0.043 0.000 0.816 62 A HN 0.642 nan 8.150 nan 0.000 0.444 63 E N -0.351 119.882 120.200 0.056 0.000 2.072 63 E HA -0.194 4.157 4.350 0.001 0.000 0.191 63 E C 1.778 178.421 176.600 0.072 0.000 0.985 63 E CA 1.126 57.559 56.400 0.056 0.000 0.801 63 E CB -0.043 29.684 29.700 0.045 0.000 0.750 63 E HN 0.509 nan 8.360 nan 0.000 0.452 64 E N 0.550 120.796 120.200 0.077 0.000 2.110 64 E HA -0.162 4.189 4.350 0.001 0.000 0.193 64 E C 2.206 178.870 176.600 0.107 0.000 0.988 64 E CA 0.721 57.176 56.400 0.092 0.000 0.804 64 E CB -0.195 29.559 29.700 0.090 0.000 0.745 64 E HN 0.444 nan 8.360 nan 0.000 0.458 65 I N 1.553 122.180 120.570 0.096 0.000 2.286 65 I HA -0.269 3.902 4.170 0.001 0.000 0.248 65 I C 2.581 178.772 176.117 0.125 0.000 1.115 65 I CA 1.337 62.698 61.300 0.100 0.000 1.392 65 I CB -0.307 37.739 38.000 0.077 0.000 1.065 65 I HN 0.082 nan 8.210 nan 0.000 0.418 66 S N 0.210 115.981 115.700 0.119 0.000 2.382 66 S HA -0.219 4.252 4.470 0.001 0.000 0.228 66 S C 1.982 176.686 174.600 0.173 0.000 1.027 66 S CA 0.804 59.086 58.200 0.137 0.000 0.991 66 S CB -0.355 62.904 63.200 0.098 0.000 0.823 66 S HN 0.397 nan 8.310 nan 0.000 0.469 67 Q N 0.632 120.534 119.800 0.170 0.000 2.084 67 Q HA -0.006 4.334 4.340 0.001 0.000 0.202 67 Q C 2.270 178.487 176.000 0.361 0.000 0.978 67 Q CA 1.244 57.198 55.803 0.252 0.000 0.844 67 Q CB -0.717 28.157 28.738 0.226 0.000 0.898 67 Q HN 0.586 nan 8.270 nan 0.000 0.426 68 L N 0.581 121.956 121.223 0.253 0.000 2.017 68 L HA -0.138 4.202 4.340 0.001 0.000 0.208 68 L C 2.143 179.143 176.870 0.217 0.000 1.073 68 L CA 1.552 56.526 54.840 0.223 0.000 0.745 68 L CB -0.791 41.355 42.059 0.145 0.000 0.894 68 L HN 0.142 nan 8.230 nan 0.000 0.432 69 L N -1.614 119.736 121.223 0.212 0.000 2.083 69 L HA -0.251 4.090 4.340 0.001 0.000 0.209 69 L C 2.572 179.563 176.870 0.202 0.000 1.083 69 L CA 1.643 56.629 54.840 0.243 0.000 0.752 69 L CB -0.941 41.313 42.059 0.324 0.000 0.899 69 L HN 0.400 nan 8.230 nan 0.000 0.433 70 Y N 0.484 120.822 120.300 0.064 0.000 2.114 70 Y HA -0.286 4.264 4.550 0.001 0.000 0.284 70 Y C 2.842 178.681 175.900 -0.101 0.000 1.143 70 Y CA 1.704 59.767 58.100 -0.062 0.000 1.135 70 Y CB -0.444 37.916 38.460 -0.165 0.000 0.980 70 Y HN 0.183 nan 8.280 nan 0.000 0.499 71 H N -1.203 117.804 119.070 -0.106 0.000 2.423 71 H HA -0.101 4.456 4.556 0.000 0.000 0.297 71 H C 2.497 177.753 175.328 -0.120 0.000 1.075 71 H CA 1.608 57.549 56.048 -0.179 0.000 1.342 71 H CB -0.409 29.347 29.762 -0.009 0.000 1.395 71 H HN 0.341 nan 8.280 nan 0.000 0.530 72 V N 1.283 121.234 119.914 0.062 0.000 2.358 72 V HA -0.241 3.880 4.120 0.001 0.000 0.246 72 V C 2.443 178.535 176.094 -0.003 0.000 1.047 72 V CA 1.548 63.872 62.300 0.041 0.000 1.035 72 V CB -0.424 31.445 31.823 0.077 0.000 0.658 72 V HN 0.403 nan 8.190 nan 0.000 0.452 73 Q N -0.544 119.236 119.800 -0.034 0.000 2.084 73 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 73 Q C 1.201 177.207 176.000 0.009 0.000 0.978 73 Q CA 0.997 56.802 55.803 0.002 0.000 0.844 73 Q CB -0.177 28.558 28.738 -0.006 0.000 0.898 73 Q HN 0.506 nan 8.270 nan 0.000 0.426 78 A N 0.202 123.024 122.820 0.004 0.000 2.019 78 A HA -0.134 4.186 4.320 0.001 0.000 0.219 78 A C 1.830 179.420 177.584 0.010 0.000 1.164 78 A CA 1.812 53.849 52.037 0.001 0.000 0.644 78 A CB -0.284 18.717 19.000 0.001 0.000 0.805 78 A HN 0.418 nan 8.150 nan 0.000 0.449 79 R N -1.493 119.018 120.500 0.019 0.000 2.393 79 R HA 0.192 4.532 4.340 0.001 0.000 0.244 79 R C 1.057 177.372 176.300 0.025 0.000 0.920 79 R CA 0.626 56.737 56.100 0.019 0.000 1.076 79 R CB -0.304 30.005 30.300 0.015 0.000 1.119 79 R HN 0.748 nan 8.270 nan 0.000 0.524 80 G N 2.078 110.899 108.800 0.034 0.000 2.198 80 G HA2 -0.268 3.692 3.960 0.001 0.000 0.260 80 G HA3 -0.268 3.692 3.960 0.001 0.000 0.260 80 G C 0.161 175.095 174.900 0.058 0.000 1.025 80 G CA 0.118 45.243 45.100 0.042 0.000 0.769 80 G HN 0.285 nan 8.290 nan 0.000 0.507 81 I N 1.427 122.039 120.570 0.071 0.000 2.396 81 I HA 0.456 4.626 4.170 0.001 0.000 0.292 81 I C 1.047 177.217 176.117 0.088 0.000 0.999 81 I CA -0.191 61.140 61.300 0.052 0.000 1.310 81 I CB 1.595 39.601 38.000 0.011 0.000 1.404 81 I HN 0.342 nan 8.210 nan 0.000 0.496 82 S N 5.583 121.307 115.700 0.041 0.000 2.690 82 S HA 0.478 4.948 4.470 0.001 0.000 0.291 82 S C 0.852 175.343 174.600 -0.182 0.000 1.138 82 S CA -0.868 57.356 58.200 0.041 0.000 1.013 82 S CB 1.619 64.862 63.200 0.070 0.000 1.053 82 S HN 0.605 nan 8.310 nan 0.000 0.539 83 L N 0.517 121.558 121.223 -0.304 0.000 2.083 83 L HA -0.122 4.218 4.340 0.001 0.000 0.209 83 L C 1.835 178.436 176.870 -0.449 0.000 1.083 83 L CA 1.601 56.086 54.840 -0.591 0.000 0.752 83 L CB -0.748 40.999 42.059 -0.519 0.000 0.899 83 L HN 0.718 nan 8.230 nan 0.000 0.433 84 D N -0.307 120.025 120.400 -0.113 0.000 2.117 84 D HA -0.185 4.455 4.640 0.001 0.000 0.197 84 D C 1.784 178.089 176.300 0.008 0.000 0.987 84 D CA 1.101 55.117 54.000 0.028 0.000 0.829 84 D CB -0.089 40.746 40.800 0.057 0.000 0.961 84 D HN 0.255 nan 8.370 nan 0.000 0.460 85 D N 0.031 120.419 120.400 -0.020 0.000 2.104 85 D HA -0.110 4.531 4.640 0.001 0.000 0.194 85 D C 2.230 178.576 176.300 0.077 0.000 0.994 85 D CA 0.647 54.663 54.000 0.026 0.000 0.830 85 D CB -0.341 40.476 40.800 0.029 0.000 0.959 85 D HN 0.103 nan 8.370 nan 0.000 0.452 86 V N 0.365 120.262 119.914 -0.028 0.000 2.323 86 V HA -0.223 3.897 4.120 0.001 0.000 0.244 86 V C 2.191 178.340 176.094 0.092 0.000 1.041 86 V CA 1.284 63.580 62.300 -0.007 0.000 1.025 86 V CB -0.727 30.990 31.823 -0.176 0.000 0.656 86 V HN 0.280 nan 8.190 nan 0.000 0.451 87 Y N 0.285 120.598 120.300 0.022 0.000 2.207 87 Y HA -0.257 4.294 4.550 0.000 0.000 0.287 87 Y C 2.580 178.473 175.900 -0.012 0.000 1.156 87 Y CA 0.674 58.775 58.100 0.003 0.000 1.182 87 Y CB -0.358 38.101 38.460 -0.001 0.000 0.979 87 Y HN 0.278 nan 8.280 nan 0.000 0.521 88 A N -0.304 122.585 122.820 0.116 0.000 1.978 88 A HA -0.224 4.096 4.320 0.001 0.000 0.220 88 A C 1.713 179.231 177.584 -0.110 0.000 1.170 88 A CA 1.719 53.736 52.037 -0.033 0.000 0.636 88 A CB -0.718 18.209 19.000 -0.122 0.000 0.810 88 A HN 0.496 nan 8.150 nan 0.000 0.448 89 H N -1.126 117.970 119.070 0.044 0.000 2.482 89 H HA 0.151 4.708 4.556 0.000 0.000 0.286 89 H C 1.724 177.067 175.328 0.025 0.000 1.017 89 H CA 0.741 56.803 56.048 0.024 0.000 1.322 89 H CB -0.096 29.672 29.762 0.010 0.000 1.426 89 H HN 0.386 nan 8.280 nan 0.000 0.546 90 L N 1.243 122.559 121.223 0.155 0.000 2.642 90 L HA -0.065 4.276 4.340 0.001 0.000 0.236 90 L C 0.444 177.340 176.870 0.043 0.000 1.169 90 L CA 0.399 55.296 54.840 0.095 0.000 0.851 90 L CB -0.093 42.035 42.059 0.116 0.000 0.968 90 L HN 0.035 nan 8.230 nan 0.000 0.453 91 L N 0.000 121.244 121.223 0.036 0.000 2.949 91 L HA 0.000 4.340 4.340 0.001 0.000 0.249 91 L CA 0.000 54.844 54.840 0.007 0.000 0.813 91 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 91 L HN 0.000 nan 8.230 nan 0.000 0.502