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 1xiw_1_A DATA FIRST_RESID 12 DATA SEQUENCE QTPYKVSISG TTVILTcPQY PGSEILWQHN DKNIGGDEDD KNIGSDEDHL DATA SEQUENCE SLKEFSELEQ SGYYVcYPRG SKPEDANFYL YLRARVCENC M 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.914 176.000 -0.143 0.000 1.003 12 Q CA 0.000 55.699 55.803 -0.173 0.000 1.022 12 Q CB 0.000 28.578 28.738 -0.266 0.000 1.108 13 T N 2.625 117.110 114.554 -0.116 0.000 2.945 13 T HA 0.700 5.050 4.350 -0.000 0.000 0.286 13 T C -2.369 172.362 174.700 0.053 0.000 1.025 13 T CA -1.416 60.655 62.100 -0.049 0.000 1.039 13 T CB 1.426 70.255 68.868 -0.065 0.000 1.068 13 T HN 0.191 nan 8.240 nan 0.000 0.497 14 P HA 0.315 nan 4.420 nan 0.000 0.279 14 P C -0.814 176.605 177.300 0.199 0.000 1.252 14 P CA -0.621 62.651 63.100 0.288 0.000 0.811 14 P CB 0.309 32.148 31.700 0.231 0.000 1.035 15 Y N 0.327 120.733 120.300 0.176 0.000 2.497 15 Y HA 0.068 4.618 4.550 -0.000 0.000 0.334 15 Y C 1.447 177.394 175.900 0.078 0.000 1.199 15 Y CA 0.496 58.647 58.100 0.084 0.000 1.425 15 Y CB 0.490 38.962 38.460 0.020 0.000 1.291 15 Y HN 0.175 nan 8.280 nan 0.000 0.562 16 K N 2.375 122.910 120.400 0.226 0.000 2.201 16 K HA 0.528 4.848 4.320 -0.000 0.000 0.278 16 K C -1.683 174.982 176.600 0.108 0.000 1.027 16 K CA -0.467 55.903 56.287 0.138 0.000 0.909 16 K CB 0.678 33.247 32.500 0.115 0.000 1.062 16 K HN 0.473 nan 8.250 nan 0.000 0.465 17 V N 3.451 123.392 119.914 0.045 0.000 2.350 17 V HA 0.198 4.318 4.120 -0.000 0.000 0.285 17 V C -0.548 175.508 176.094 -0.064 0.000 1.014 17 V CA -0.729 61.550 62.300 -0.034 0.000 0.831 17 V CB 1.245 33.034 31.823 -0.057 0.000 1.000 17 V HN 0.804 nan 8.190 nan 0.000 0.433 18 S N 6.812 122.454 115.700 -0.096 0.000 2.520 18 S HA 0.665 5.135 4.470 -0.000 0.000 0.324 18 S C -0.651 173.855 174.600 -0.157 0.000 1.069 18 S CA -0.488 57.650 58.200 -0.103 0.000 1.121 18 S CB 0.180 63.330 63.200 -0.084 0.000 0.971 18 S HN 0.564 nan 8.310 nan 0.000 0.463 19 I N 4.153 124.630 120.570 -0.154 0.000 2.354 19 I HA 0.402 4.572 4.170 -0.000 0.000 0.286 19 I C -0.079 175.961 176.117 -0.130 0.000 1.007 19 I CA -0.445 60.741 61.300 -0.190 0.000 1.167 19 I CB 1.735 39.606 38.000 -0.215 0.000 1.320 19 I HN 0.535 nan 8.210 nan 0.000 0.458 20 S N 4.562 120.191 115.700 -0.119 0.000 2.733 20 S HA 0.721 5.191 4.470 -0.000 0.000 0.294 20 S C 0.254 174.812 174.600 -0.070 0.000 1.149 20 S CA 0.345 58.495 58.200 -0.083 0.000 1.034 20 S CB 1.056 64.211 63.200 -0.074 0.000 1.015 20 S HN 1.102 nan 8.310 nan 0.000 0.486 21 G N 3.976 112.743 108.800 -0.054 0.000 2.565 21 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.295 21 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.295 21 G C 0.843 175.723 174.900 -0.033 0.000 1.165 21 G CA 1.141 46.219 45.100 -0.038 0.000 0.977 21 G HN 1.749 nan 8.290 nan 0.000 0.546 22 T N -2.037 112.504 114.554 -0.021 0.000 3.105 22 T HA 0.517 4.867 4.350 -0.000 0.000 0.253 22 T C 0.643 175.349 174.700 0.010 0.000 1.047 22 T CA 1.305 63.409 62.100 0.006 0.000 0.944 22 T CB 0.317 69.193 68.868 0.015 0.000 1.016 22 T HN 0.796 nan 8.240 nan 0.000 0.544 23 T N 2.055 116.585 114.554 -0.039 0.000 2.797 23 T HA 0.622 4.972 4.350 -0.000 0.000 0.279 23 T C -0.635 173.979 174.700 -0.144 0.000 0.991 23 T CA -0.514 61.551 62.100 -0.059 0.000 0.979 23 T CB 2.003 70.833 68.868 -0.064 0.000 0.943 23 T HN 0.051 nan 8.240 nan 0.000 0.444 24 V N 4.737 124.535 119.914 -0.193 0.000 2.417 24 V HA 0.524 4.644 4.120 -0.000 0.000 0.291 24 V C -0.282 175.660 176.094 -0.254 0.000 1.024 24 V CA -0.747 61.350 62.300 -0.339 0.000 0.861 24 V CB 1.361 32.773 31.823 -0.683 0.000 0.985 24 V HN 0.789 nan 8.190 nan 0.000 0.436 25 I N 6.053 126.485 120.570 -0.230 0.000 2.418 25 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 25 I C -0.685 175.333 176.117 -0.165 0.000 1.008 25 I CA -0.394 60.792 61.300 -0.190 0.000 1.104 25 I CB 1.711 39.622 38.000 -0.150 0.000 1.264 25 I HN 0.336 nan 8.210 nan 0.000 0.438 26 L N 5.687 126.789 121.223 -0.201 0.000 2.322 26 L HA 0.597 4.937 4.340 -0.000 0.000 0.279 26 L C -0.245 176.700 176.870 0.125 0.000 1.036 26 L CA -0.462 54.323 54.840 -0.092 0.000 0.807 26 L CB 1.824 43.726 42.059 -0.262 0.000 1.226 26 L HN 0.497 nan 8.230 nan 0.000 0.433 27 T N 0.927 115.652 114.554 0.285 0.000 2.809 27 T HA 0.163 4.513 4.350 -0.000 0.000 0.284 27 T C -0.388 174.507 174.700 0.325 0.000 0.992 27 T CA -0.364 61.931 62.100 0.325 0.000 0.957 27 T CB 1.423 70.448 68.868 0.260 0.000 0.942 27 T HN 0.633 nan 8.240 nan 0.000 0.439 28 c N 6.764 125.556 118.600 0.321 0.000 2.657 28 c HA 0.193 4.763 4.570 -0.000 0.000 0.420 28 c C -0.284 173.698 174.090 -0.179 0.000 1.323 28 c CA -1.465 54.859 56.329 -0.008 0.000 1.894 28 c CB 0.280 42.728 42.510 -0.104 0.000 2.681 28 c HN 0.704 nan 8.230 nan 0.000 0.613 29 P HA -0.122 nan 4.420 nan 0.000 0.210 29 P C 0.305 177.418 177.300 -0.311 0.000 1.191 29 P CA 1.777 64.702 63.100 -0.293 0.000 0.917 29 P CB 0.184 31.718 31.700 -0.276 0.000 0.778 30 Q N -2.646 116.819 119.800 -0.558 0.000 3.083 30 Q HA 0.290 4.630 4.340 -0.000 0.000 0.197 30 Q C -0.295 175.375 176.000 -0.551 0.000 1.107 30 Q CA -0.773 54.657 55.803 -0.621 0.000 0.675 30 Q CB 0.133 28.399 28.738 -0.785 0.000 3.807 30 Q HN 0.024 nan 8.270 nan 0.000 0.357 31 Y N -1.416 118.840 120.300 -0.072 0.000 3.689 31 Y HA -0.149 4.400 4.550 -0.001 0.000 0.221 31 Y C -2.160 173.700 175.900 -0.066 0.000 1.247 31 Y CA -0.123 57.935 58.100 -0.070 0.000 1.671 31 Y CB -2.912 35.491 38.460 -0.095 0.000 1.521 31 Y HN 0.344 nan 8.280 nan 0.000 0.632 32 P HA 0.285 nan 4.420 nan 0.000 0.265 32 P C 1.276 178.587 177.300 0.019 0.000 1.193 32 P CA 1.760 64.860 63.100 0.001 0.000 0.765 32 P CB 1.371 33.057 31.700 -0.023 0.000 0.823 33 G N 1.797 110.604 108.800 0.013 0.000 2.195 33 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.246 33 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.246 33 G C 0.196 175.103 174.900 0.013 0.000 0.984 33 G CA 0.045 45.153 45.100 0.012 0.000 0.633 33 G HN 0.645 nan 8.290 nan 0.000 0.525 34 S N 0.156 115.869 115.700 0.021 0.000 2.593 34 S HA 0.559 5.029 4.470 -0.000 0.000 0.297 34 S C 0.023 174.612 174.600 -0.019 0.000 1.112 34 S CA -0.528 57.672 58.200 0.000 0.000 1.043 34 S CB 2.226 65.426 63.200 -0.000 0.000 1.054 34 S HN 0.491 nan 8.310 nan 0.000 0.516 35 E N 1.793 121.970 120.200 -0.038 0.000 2.383 35 E HA 0.157 4.507 4.350 -0.000 0.000 0.264 35 E C -0.897 175.638 176.600 -0.107 0.000 1.050 35 E CA -0.163 56.209 56.400 -0.046 0.000 0.896 35 E CB 0.382 30.057 29.700 -0.042 0.000 0.982 35 E HN 0.314 nan 8.360 nan 0.000 0.424 36 I N 4.845 125.351 120.570 -0.107 0.000 2.530 36 I HA 0.359 4.529 4.170 -0.000 0.000 0.297 36 I C -0.092 175.847 176.117 -0.297 0.000 1.011 36 I CA -0.673 60.482 61.300 -0.242 0.000 1.107 36 I CB 1.228 39.138 38.000 -0.150 0.000 1.285 36 I HN 0.568 nan 8.210 nan 0.000 0.436 37 L N 3.908 124.729 121.223 -0.670 0.000 2.323 37 L HA 0.580 4.920 4.340 -0.000 0.000 0.265 37 L C -1.339 175.100 176.870 -0.718 0.000 1.012 37 L CA -0.571 53.914 54.840 -0.592 0.000 0.820 37 L CB 2.407 43.982 42.059 -0.807 0.000 1.334 37 L HN 0.463 nan 8.230 nan 0.000 0.427 38 W N 0.083 121.315 121.300 -0.113 0.000 2.962 38 W HA 0.667 5.327 4.660 -0.001 0.000 0.341 38 W C -0.803 175.841 176.519 0.208 0.000 1.155 38 W CA -0.351 57.053 57.345 0.097 0.000 1.165 38 W CB 1.582 31.125 29.460 0.137 0.000 1.435 38 W HN 0.213 nan 8.180 nan 0.000 0.546 39 Q N 1.484 121.582 119.800 0.496 0.000 2.359 39 Q HA 0.253 4.593 4.340 -0.000 0.000 0.274 39 Q C -1.479 174.718 176.000 0.329 0.000 1.074 39 Q CA -0.948 55.068 55.803 0.354 0.000 0.810 39 Q CB 3.304 32.206 28.738 0.273 0.000 1.342 39 Q HN 0.609 nan 8.270 nan 0.000 0.427 40 H N 3.508 122.615 119.070 0.061 0.000 2.727 40 H HA 0.200 4.755 4.556 -0.000 0.000 0.330 40 H C -0.616 174.651 175.328 -0.101 0.000 0.986 40 H CA -0.402 55.510 56.048 -0.227 0.000 1.251 40 H CB 0.731 30.294 29.762 -0.332 0.000 1.493 40 H HN 0.711 nan 8.280 nan 0.000 0.515 41 N N 4.772 123.269 118.700 -0.338 0.000 2.705 41 N HA -0.194 4.546 4.740 -0.000 0.000 0.255 41 N C -0.493 174.937 175.510 -0.133 0.000 1.008 41 N CA 1.573 54.471 53.050 -0.253 0.000 0.742 41 N CB -0.957 37.242 38.487 -0.481 0.000 0.906 41 N HN 0.882 nan 8.380 nan 0.000 0.541 42 D N -2.663 117.724 120.400 -0.021 0.000 3.077 42 D HA -0.229 4.411 4.640 -0.000 0.000 0.217 42 D C 0.240 176.550 176.300 0.017 0.000 1.162 42 D CA 1.485 55.492 54.000 0.012 0.000 0.943 42 D CB -0.767 40.015 40.800 -0.031 0.000 1.122 42 D HN 0.728 nan 8.370 nan 0.000 0.413 43 K N 0.931 121.342 120.400 0.017 0.000 2.244 43 K HA 0.260 4.580 4.320 -0.000 0.000 0.260 43 K C -0.173 176.495 176.600 0.113 0.000 0.951 43 K CA -0.616 55.697 56.287 0.044 0.000 0.826 43 K CB 0.940 33.448 32.500 0.013 0.000 1.108 43 K HN -0.220 nan 8.250 nan 0.000 0.433 44 N N 4.461 123.232 118.700 0.119 0.000 2.454 44 N HA 0.146 4.886 4.740 -0.000 0.000 0.260 44 N C -0.096 175.511 175.510 0.161 0.000 1.218 44 N CA 0.300 53.448 53.050 0.162 0.000 0.904 44 N CB 0.299 38.867 38.487 0.136 0.000 1.065 44 N HN 0.580 nan 8.380 nan 0.000 0.462 45 I N -3.961 116.733 120.570 0.206 0.000 3.102 45 I HA 0.689 4.859 4.170 -0.000 0.000 0.310 45 I C 0.852 177.076 176.117 0.179 0.000 1.246 45 I CA -0.984 60.420 61.300 0.174 0.000 0.979 45 I CB 2.057 40.167 38.000 0.183 0.000 1.267 45 I HN 0.503 nan 8.210 nan 0.000 0.451 46 G N 1.322 110.188 108.800 0.109 0.000 2.179 46 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.220 46 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.220 46 G C 0.322 175.272 174.900 0.083 0.000 0.990 46 G CA -0.112 45.041 45.100 0.088 0.000 0.646 46 G HN 1.352 nan 8.290 nan 0.000 0.517 47 G N -0.309 108.540 108.800 0.081 0.000 2.574 47 G HA2 0.452 4.411 3.960 -0.000 0.000 0.248 47 G HA3 0.452 4.411 3.960 -0.000 0.000 0.248 47 G C -0.099 174.828 174.900 0.046 0.000 1.422 47 G CA 0.528 45.667 45.100 0.064 0.000 1.051 47 G HN 0.231 nan 8.290 nan 0.000 0.560 48 D N 0.062 120.486 120.400 0.039 0.000 3.085 48 D HA 0.269 4.909 4.640 -0.000 0.000 0.243 48 D C 0.252 176.569 176.300 0.028 0.000 1.232 48 D CA -0.189 53.829 54.000 0.030 0.000 0.913 48 D CB -0.217 40.599 40.800 0.026 0.000 1.108 48 D HN 0.168 nan 8.370 nan 0.000 0.468 49 E N -0.371 119.848 120.200 0.031 0.000 2.322 49 E HA 0.153 4.503 4.350 -0.000 0.000 0.257 49 E C 1.231 177.843 176.600 0.021 0.000 1.155 49 E CA -0.538 55.880 56.400 0.029 0.000 0.936 49 E CB 0.658 30.380 29.700 0.037 0.000 1.130 49 E HN 0.007 nan 8.360 nan 0.000 0.465 50 D N 0.360 120.771 120.400 0.018 0.000 2.149 50 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 50 D C 0.122 176.427 176.300 0.009 0.000 1.001 50 D CA 1.218 55.225 54.000 0.012 0.000 0.849 50 D CB -0.088 40.718 40.800 0.011 0.000 0.939 50 D HN 0.325 nan 8.370 nan 0.000 0.449 51 D N 1.067 121.473 120.400 0.010 0.000 2.359 51 D HA -0.021 4.619 4.640 -0.000 0.000 0.250 51 D C 0.649 176.949 176.300 0.002 0.000 1.264 51 D CA -0.086 53.916 54.000 0.004 0.000 0.911 51 D CB 0.462 41.264 40.800 0.003 0.000 1.056 51 D HN -0.217 nan 8.370 nan 0.000 0.499 52 K N 2.678 123.077 120.400 -0.001 0.000 2.551 52 K HA 0.033 4.353 4.320 -0.000 0.000 0.192 52 K C 0.432 177.027 176.600 -0.009 0.000 1.027 52 K CA 0.028 56.313 56.287 -0.003 0.000 1.059 52 K CB 0.195 32.693 32.500 -0.002 0.000 0.831 52 K HN 0.335 nan 8.250 nan 0.000 0.508 53 N N 0.352 119.045 118.700 -0.012 0.000 2.280 53 N HA 0.124 4.864 4.740 -0.000 0.000 0.192 53 N C -0.102 175.395 175.510 -0.022 0.000 1.109 53 N CA 0.130 53.170 53.050 -0.016 0.000 0.855 53 N CB 0.710 39.187 38.487 -0.016 0.000 0.974 53 N HN 0.159 nan 8.380 nan 0.000 0.482 54 I N 0.539 121.097 120.570 -0.021 0.000 2.355 54 I HA 0.415 4.584 4.170 -0.000 0.000 0.288 54 I C 0.248 176.343 176.117 -0.035 0.000 0.999 54 I CA -0.764 60.516 61.300 -0.033 0.000 1.163 54 I CB 1.738 39.728 38.000 -0.016 0.000 1.316 54 I HN -0.143 nan 8.210 nan 0.000 0.454 55 G N 3.189 111.953 108.800 -0.060 0.000 2.542 55 G HA2 0.507 4.467 3.960 -0.000 0.000 0.311 55 G HA3 0.507 4.467 3.960 -0.000 0.000 0.311 55 G C -1.352 173.507 174.900 -0.068 0.000 1.298 55 G CA -0.428 44.645 45.100 -0.044 0.000 0.973 55 G HN 0.445 nan 8.290 nan 0.000 0.487 56 S N 1.158 116.846 115.700 -0.021 0.000 2.478 56 S HA 0.663 5.133 4.470 -0.000 0.000 0.312 56 S C -1.462 173.178 174.600 0.067 0.000 1.094 56 S CA -0.806 57.401 58.200 0.012 0.000 1.081 56 S CB 1.156 64.405 63.200 0.082 0.000 1.007 56 S HN 0.485 nan 8.310 nan 0.000 0.475 57 D N 4.056 124.519 120.400 0.105 0.000 2.890 57 D HA 0.320 4.960 4.640 -0.000 0.000 0.233 57 D C 0.171 176.556 176.300 0.142 0.000 1.306 57 D CA -0.271 53.797 54.000 0.114 0.000 0.929 57 D CB 1.451 42.313 40.800 0.103 0.000 1.512 57 D HN 0.759 nan 8.370 nan 0.000 0.568 58 E N 0.892 121.148 120.200 0.093 0.000 3.229 58 E HA -0.264 4.086 4.350 -0.000 0.000 0.354 58 E C 0.058 176.672 176.600 0.023 0.000 1.487 58 E CA 1.700 58.125 56.400 0.042 0.000 1.617 58 E CB -0.623 29.094 29.700 0.029 0.000 1.768 58 E HN 0.643 nan 8.360 nan 0.000 0.497 59 D N 1.490 121.806 120.400 -0.139 0.000 2.325 59 D HA 0.019 4.659 4.640 -0.000 0.000 0.225 59 D C 0.161 176.448 176.300 -0.022 0.000 1.096 59 D CA 0.547 54.490 54.000 -0.094 0.000 0.844 59 D CB -0.193 40.502 40.800 -0.175 0.000 0.925 59 D HN 0.255 nan 8.370 nan 0.000 0.513 60 H N 0.258 119.453 119.070 0.209 0.000 2.472 60 H HA 0.505 5.061 4.556 -0.000 0.000 0.338 60 H C -0.694 174.596 175.328 -0.062 0.000 1.133 60 H CA -0.927 55.182 56.048 0.102 0.000 1.216 60 H CB 2.346 32.117 29.762 0.016 0.000 1.497 60 H HN 0.001 nan 8.280 nan 0.000 0.500 61 L N 1.860 122.946 121.223 -0.229 0.000 2.343 61 L HA 0.321 4.661 4.340 -0.000 0.000 0.278 61 L C -0.615 176.046 176.870 -0.348 0.000 0.996 61 L CA -0.220 54.271 54.840 -0.582 0.000 0.831 61 L CB 1.472 42.659 42.059 -1.453 0.000 1.232 61 L HN 0.412 nan 8.230 nan 0.000 0.413 62 S N 6.194 121.762 115.700 -0.220 0.000 2.442 62 S HA 0.645 5.115 4.470 -0.000 0.000 0.297 62 S C -0.460 174.061 174.600 -0.130 0.000 1.131 62 S CA -0.435 57.670 58.200 -0.159 0.000 1.092 62 S CB 0.814 63.950 63.200 -0.105 0.000 0.998 62 S HN 0.525 nan 8.310 nan 0.000 0.478 63 L N 3.982 125.142 121.223 -0.106 0.000 2.356 63 L HA 0.422 4.762 4.340 -0.000 0.000 0.264 63 L C 0.066 176.954 176.870 0.030 0.000 1.029 63 L CA -0.541 54.291 54.840 -0.013 0.000 0.897 63 L CB 0.519 42.635 42.059 0.094 0.000 1.256 63 L HN 0.389 nan 8.230 nan 0.000 0.444 64 K N 2.137 122.539 120.400 0.003 0.000 2.185 64 K HA 0.229 4.549 4.320 -0.000 0.000 0.271 64 K C 0.151 176.769 176.600 0.031 0.000 1.013 64 K CA -0.533 55.758 56.287 0.008 0.000 0.943 64 K CB 0.642 33.135 32.500 -0.013 0.000 0.998 64 K HN 0.435 nan 8.250 nan 0.000 0.468 65 E N 1.102 121.325 120.200 0.037 0.000 2.269 65 E HA -0.267 4.082 4.350 -0.000 0.000 0.223 65 E C -0.726 175.910 176.600 0.059 0.000 1.244 65 E CA 0.163 56.586 56.400 0.038 0.000 0.713 65 E CB -1.318 28.386 29.700 0.006 0.000 1.178 65 E HN 0.384 nan 8.360 nan 0.000 0.370 66 F N 1.415 121.328 119.950 -0.061 0.000 2.623 66 F HA -0.032 4.494 4.527 -0.000 0.000 0.383 66 F C 0.681 176.452 175.800 -0.048 0.000 1.077 66 F CA 1.000 58.960 58.000 -0.067 0.000 1.268 66 F CB 0.765 39.712 39.000 -0.089 0.000 1.053 66 F HN -0.027 nan 8.300 nan 0.000 0.571 67 S N 5.712 121.013 115.700 -0.664 0.000 2.498 67 S HA 0.163 4.633 4.470 -0.000 0.000 0.324 67 S C 0.907 175.131 174.600 -0.628 0.000 1.071 67 S CA -0.454 57.481 58.200 -0.442 0.000 1.113 67 S CB 0.896 63.925 63.200 -0.284 0.000 0.976 67 S HN 0.939 nan 8.310 nan 0.000 0.462 68 E N 3.974 124.038 120.200 -0.227 0.000 2.070 68 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 68 E C 1.655 178.199 176.600 -0.093 0.000 1.004 68 E CA 1.566 57.939 56.400 -0.046 0.000 0.805 68 E CB -0.163 29.585 29.700 0.080 0.000 0.744 68 E HN 0.801 nan 8.360 nan 0.000 0.451 69 L N 0.702 121.873 121.223 -0.086 0.000 2.046 69 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 69 L C 1.945 178.778 176.870 -0.061 0.000 1.077 69 L CA 1.824 56.633 54.840 -0.052 0.000 0.747 69 L CB -0.016 42.020 42.059 -0.039 0.000 0.896 69 L HN 0.150 nan 8.230 nan 0.000 0.432 70 E N -1.668 118.461 120.200 -0.120 0.000 2.364 70 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 70 E C 1.538 178.098 176.600 -0.067 0.000 0.990 70 E CA 0.267 56.620 56.400 -0.078 0.000 0.886 70 E CB 0.279 29.926 29.700 -0.089 0.000 0.866 70 E HN 0.608 nan 8.360 nan 0.000 0.493 71 Q N 0.229 119.859 119.800 -0.283 0.000 2.217 71 Q HA 0.197 4.537 4.340 -0.000 0.000 0.217 71 Q C 0.176 176.174 176.000 -0.004 0.000 0.844 71 Q CA -0.187 55.413 55.803 -0.338 0.000 0.957 71 Q CB 1.226 29.454 28.738 -0.849 0.000 1.127 71 Q HN -0.067 nan 8.270 nan 0.000 0.503 72 S N 0.115 115.851 115.700 0.060 0.000 2.600 72 S HA 0.595 5.065 4.470 -0.000 0.000 0.265 72 S C 0.504 175.189 174.600 0.142 0.000 1.325 72 S CA 0.394 58.678 58.200 0.141 0.000 1.002 72 S CB 1.053 64.272 63.200 0.032 0.000 0.921 72 S HN 0.550 nan 8.310 nan 0.000 0.554 73 G N 0.300 109.022 108.800 -0.131 0.000 2.298 73 G HA2 0.007 3.966 3.960 -0.000 0.000 0.309 73 G HA3 0.007 3.966 3.960 -0.000 0.000 0.309 73 G C -1.856 172.929 174.900 -0.192 0.000 1.279 73 G CA -1.034 43.957 45.100 -0.182 0.000 1.042 73 G HN 0.512 nan 8.290 nan 0.000 0.480 74 Y N 0.099 120.441 120.300 0.070 0.000 2.316 74 Y HA 0.641 5.190 4.550 -0.001 0.000 0.331 74 Y C 0.236 176.180 175.900 0.073 0.000 1.083 74 Y CA 0.283 58.497 58.100 0.190 0.000 1.206 74 Y CB 1.051 39.625 38.460 0.189 0.000 1.195 74 Y HN 0.499 nan 8.280 nan 0.000 0.497 75 Y N 1.380 121.912 120.300 0.386 0.000 2.485 75 Y HA 0.663 5.213 4.550 -0.000 0.000 0.345 75 Y C -0.695 175.334 175.900 0.214 0.000 0.998 75 Y CA -1.073 57.223 58.100 0.326 0.000 1.059 75 Y CB 2.222 40.790 38.460 0.180 0.000 1.234 75 Y HN 0.352 nan 8.280 nan 0.000 0.461 76 V N 2.902 123.044 119.914 0.379 0.000 2.969 76 V HA 0.699 4.819 4.120 -0.000 0.000 0.304 76 V C -1.260 174.867 176.094 0.054 0.000 1.192 76 V CA -0.781 61.556 62.300 0.063 0.000 0.962 76 V CB 1.317 32.858 31.823 -0.471 0.000 1.045 76 V HN 1.033 nan 8.190 nan 0.000 0.428 77 c N 4.972 123.462 118.600 -0.183 0.000 2.667 77 c HA 1.049 5.619 4.570 -0.000 0.000 0.323 77 c C -0.843 173.105 174.090 -0.236 0.000 1.214 77 c CA -0.797 55.121 56.329 -0.684 0.000 1.721 77 c CB 0.662 42.316 42.510 -1.427 0.000 2.275 77 c HN 1.332 nan 8.230 nan 0.000 0.491 78 Y N -1.392 118.651 120.300 -0.428 0.000 2.592 78 Y HA 0.861 5.411 4.550 -0.000 0.000 0.334 78 Y C -3.216 172.392 175.900 -0.487 0.000 1.136 78 Y CA -2.595 55.239 58.100 -0.443 0.000 1.042 78 Y CB 0.726 39.002 38.460 -0.307 0.000 1.325 78 Y HN 0.604 nan 8.280 nan 0.000 0.457 79 P HA 0.201 nan 4.420 nan 0.000 0.277 79 P C -0.669 176.501 177.300 -0.217 0.000 1.240 79 P CA -0.445 62.383 63.100 -0.454 0.000 0.798 79 P CB 1.446 32.823 31.700 -0.539 0.000 0.979 80 R N 1.461 121.860 120.500 -0.168 0.000 2.585 80 R HA 0.284 4.624 4.340 -0.000 0.000 0.275 80 R C 1.362 177.642 176.300 -0.032 0.000 1.018 80 R CA 1.918 57.977 56.100 -0.069 0.000 1.072 80 R CB -1.227 29.038 30.300 -0.057 0.000 0.953 80 R HN 0.866 nan 8.270 nan 0.000 0.419 81 G N 1.569 110.376 108.800 0.012 0.000 2.259 81 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 81 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 81 G C -0.138 174.762 174.900 0.000 0.000 1.001 81 G CA 0.137 45.237 45.100 -0.001 0.000 0.627 81 G HN 0.705 nan 8.290 nan 0.000 0.501 82 S N 1.066 116.781 115.700 0.025 0.000 2.713 82 S HA 0.711 5.181 4.470 -0.000 0.000 0.283 82 S C -0.161 174.399 174.600 -0.067 0.000 1.161 82 S CA -0.589 57.604 58.200 -0.011 0.000 0.999 82 S CB 1.456 64.638 63.200 -0.030 0.000 1.039 82 S HN 0.378 nan 8.310 nan 0.000 0.548 83 K N 1.056 121.324 120.400 -0.221 0.000 2.221 83 K HA 0.330 4.649 4.320 -0.000 0.000 0.258 83 K C -2.304 173.931 176.600 -0.608 0.000 0.944 83 K CA -2.234 53.844 56.287 -0.348 0.000 0.823 83 K CB 1.183 33.574 32.500 -0.181 0.000 1.113 83 K HN 0.163 nan 8.250 nan 0.000 0.431 84 P HA -0.237 nan 4.420 nan 0.000 0.215 84 P C 1.063 178.202 177.300 -0.268 0.000 1.153 84 P CA 1.349 64.045 63.100 -0.674 0.000 0.853 84 P CB 0.258 31.719 31.700 -0.398 0.000 0.788 85 E N -0.159 119.932 120.200 -0.180 0.000 2.219 85 E HA -0.224 4.125 4.350 -0.000 0.000 0.198 85 E C 0.812 177.382 176.600 -0.051 0.000 0.998 85 E CA 1.361 57.715 56.400 -0.077 0.000 0.818 85 E CB -1.086 28.575 29.700 -0.066 0.000 0.741 85 E HN 0.329 nan 8.360 nan 0.000 0.477 86 D N 1.304 121.648 120.400 -0.094 0.000 2.348 86 D HA 0.138 4.778 4.640 -0.000 0.000 0.211 86 D C 0.517 176.807 176.300 -0.017 0.000 0.998 86 D CA 0.588 54.559 54.000 -0.048 0.000 0.873 86 D CB 0.052 40.815 40.800 -0.063 0.000 0.925 86 D HN 0.221 nan 8.370 nan 0.000 0.524 87 A N 1.626 124.413 122.820 -0.055 0.000 2.546 87 A HA 0.088 4.408 4.320 -0.000 0.000 0.243 87 A C 0.828 178.469 177.584 0.095 0.000 1.063 87 A CA 0.042 52.063 52.037 -0.028 0.000 0.757 87 A CB -0.081 18.820 19.000 -0.164 0.000 0.991 87 A HN 0.283 nan 8.150 nan 0.000 0.503 88 N N 0.312 119.105 118.700 0.155 0.000 2.160 88 N HA 0.185 4.924 4.740 -0.000 0.000 0.226 88 N C -0.769 174.980 175.510 0.399 0.000 1.256 88 N CA -0.229 52.978 53.050 0.262 0.000 0.890 88 N CB 0.613 39.207 38.487 0.178 0.000 1.116 88 N HN 0.364 nan 8.380 nan 0.000 0.517 89 F N 1.661 121.693 119.950 0.137 0.000 2.513 89 F HA 0.500 5.026 4.527 -0.001 0.000 0.358 89 F C -1.489 174.463 175.800 0.255 0.000 1.118 89 F CA -2.065 56.068 58.000 0.221 0.000 1.037 89 F CB 0.277 39.375 39.000 0.164 0.000 1.276 89 F HN -0.106 nan 8.300 nan 0.000 0.446 90 Y N 4.765 125.222 120.300 0.262 0.000 2.496 90 Y HA 0.603 5.153 4.550 -0.000 0.000 0.331 90 Y C -0.691 175.162 175.900 -0.079 0.000 1.140 90 Y CA -1.037 57.134 58.100 0.118 0.000 1.166 90 Y CB 1.834 40.478 38.460 0.306 0.000 1.249 90 Y HN 0.509 nan 8.280 nan 0.000 0.479 91 L N 2.721 123.891 121.223 -0.088 0.000 2.307 91 L HA 0.424 4.764 4.340 -0.000 0.000 0.284 91 L C -1.815 175.122 176.870 0.113 0.000 1.023 91 L CA -0.775 53.940 54.840 -0.208 0.000 0.810 91 L CB 0.720 42.376 42.059 -0.672 0.000 1.231 91 L HN 0.573 nan 8.230 nan 0.000 0.423 92 Y N 5.921 126.201 120.300 -0.034 0.000 2.402 92 Y HA 0.577 5.127 4.550 -0.000 0.000 0.332 92 Y C -1.355 174.504 175.900 -0.068 0.000 0.960 92 Y CA -0.812 57.184 58.100 -0.174 0.000 1.228 92 Y CB 1.324 39.601 38.460 -0.306 0.000 1.120 92 Y HN 0.663 nan 8.280 nan 0.000 0.491 93 L N 7.075 128.039 121.223 -0.433 0.000 2.282 93 L HA 0.636 4.976 4.340 -0.000 0.000 0.288 93 L C -1.191 175.488 176.870 -0.318 0.000 1.033 93 L CA -0.320 54.361 54.840 -0.265 0.000 0.807 93 L CB 0.651 42.645 42.059 -0.108 0.000 1.209 93 L HN 0.496 nan 8.230 nan 0.000 0.423 94 R N 5.201 125.590 120.500 -0.185 0.000 2.472 94 R HA 0.753 5.093 4.340 -0.000 0.000 0.294 94 R C -1.365 174.922 176.300 -0.022 0.000 1.243 94 R CA -0.458 55.593 56.100 -0.082 0.000 1.023 94 R CB 1.518 31.798 30.300 -0.033 0.000 1.157 94 R HN 0.744 nan 8.270 nan 0.000 0.530 95 A N 2.912 125.751 122.820 0.032 0.000 2.498 95 A HA 0.785 5.105 4.320 -0.000 0.000 0.298 95 A C -0.669 176.973 177.584 0.097 0.000 1.075 95 A CA -0.804 51.224 52.037 -0.016 0.000 0.714 95 A CB 1.932 20.795 19.000 -0.229 0.000 1.299 95 A HN 0.532 nan 8.150 nan 0.000 0.407 96 R N 0.357 120.879 120.500 0.036 0.000 2.637 96 R HA 0.539 4.879 4.340 -0.000 0.000 0.291 96 R C -0.558 175.758 176.300 0.027 0.000 0.963 96 R CA -0.706 55.436 56.100 0.070 0.000 0.901 96 R CB 2.048 32.373 30.300 0.042 0.000 1.160 96 R HN 0.709 nan 8.270 nan 0.000 0.457 97 V N -1.049 118.901 119.914 0.061 0.000 2.776 97 V HA 0.291 4.411 4.120 -0.000 0.000 0.332 97 V C 0.086 176.190 176.094 0.017 0.000 1.201 97 V CA -0.917 61.394 62.300 0.019 0.000 1.401 97 V CB -0.189 31.661 31.823 0.046 0.000 1.552 97 V HN 0.632 nan 8.190 nan 0.000 0.605 98 C N 1.845 121.151 119.300 0.010 0.000 2.644 98 C HA 0.272 4.731 4.460 -0.000 0.000 0.417 98 C C 1.040 176.029 174.990 -0.002 0.000 1.304 98 C CA -0.074 58.948 59.018 0.007 0.000 2.035 98 C CB 0.232 27.976 27.740 0.007 0.000 2.673 98 C HN 0.878 nan 8.230 nan 0.000 0.602 99 E N 2.863 123.063 120.200 -0.002 0.000 2.465 99 E HA -0.077 4.273 4.350 -0.000 0.000 0.260 99 E C 0.134 176.729 176.600 -0.007 0.000 0.980 99 E CA 0.319 56.716 56.400 -0.005 0.000 0.927 99 E CB 0.203 29.901 29.700 -0.004 0.000 0.934 99 E HN 0.720 nan 8.360 nan 0.000 0.459 100 N N 2.850 121.544 118.700 -0.010 0.000 2.714 100 N HA -0.256 4.484 4.740 -0.000 0.000 0.253 100 N C 0.642 176.146 175.510 -0.010 0.000 1.024 100 N CA 0.774 53.818 53.050 -0.011 0.000 0.726 100 N CB -1.865 36.617 38.487 -0.008 0.000 0.908 100 N HN 0.594 nan 8.380 nan 0.000 0.542 101 C N 0.769 120.061 119.300 -0.014 0.000 2.413 101 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 101 C C 1.905 176.887 174.990 -0.013 0.000 1.228 101 C CA 1.699 60.709 59.018 -0.014 0.000 1.731 101 C CB -0.980 26.747 27.740 -0.022 0.000 2.042 101 C HN 0.755 nan 8.230 nan 0.000 0.468 102 M N 0.000 119.590 119.600 -0.016 0.000 2.572 102 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 102 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 102 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 102 M HN 0.000 nan 8.290 nan 0.000 0.411