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 3cma_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 0.000 174.613 174.600 0.022 0.000 1.055 1 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 1 S CB 0.000 63.149 63.200 -0.085 0.000 0.593 2 W N 3.043 124.343 121.300 0.001 0.000 2.253 2 W HA 0.693 5.353 4.660 0.000 0.000 0.348 2 W C -0.814 175.705 176.519 0.000 0.000 1.229 2 W CA -0.435 56.912 57.345 0.003 0.000 1.335 2 W CB 0.135 29.597 29.460 0.004 0.000 1.165 2 W HN 0.443 nan 8.180 nan 0.000 0.631 3 D N 0.937 121.525 120.400 0.313 0.000 2.248 3 D HA 0.224 4.864 4.640 0.000 0.000 0.246 3 D C 1.143 177.653 176.300 0.351 0.000 1.027 3 D CA -0.621 53.479 54.000 0.166 0.000 0.853 3 D CB 3.145 44.005 40.800 0.099 0.000 1.243 3 D HN 0.055 nan 8.370 nan 0.000 0.462 4 V N 1.524 121.567 119.914 0.216 0.000 2.223 4 V HA -0.142 3.978 4.120 0.000 0.000 0.244 4 V C 1.283 177.464 176.094 0.146 0.000 1.045 4 V CA 1.067 63.523 62.300 0.260 0.000 1.000 4 V CB -0.246 31.647 31.823 0.116 0.000 0.635 4 V HN 0.521 nan 8.190 nan 0.000 0.445 5 I N 0.904 121.515 120.570 0.070 0.000 2.436 5 I HA 0.074 4.244 4.170 0.000 0.000 0.289 5 I C 1.201 177.387 176.117 0.114 0.000 1.083 5 I CA 0.276 61.611 61.300 0.058 0.000 1.372 5 I CB 0.570 38.584 38.000 0.024 0.000 1.408 5 I HN 0.204 nan 8.210 nan 0.000 0.516 6 K N 4.522 124.982 120.400 0.099 0.000 2.099 6 K HA 0.062 4.382 4.320 0.000 0.000 0.203 6 K C -0.246 176.485 176.600 0.220 0.000 1.047 6 K CA 0.759 57.121 56.287 0.124 0.000 0.963 6 K CB 0.186 32.728 32.500 0.070 0.000 0.759 6 K HN 0.827 nan 8.250 nan 0.000 0.451 7 H N -3.296 115.895 119.070 0.203 0.000 3.020 7 H HA 0.267 4.823 4.556 0.000 0.000 0.303 7 H C -3.305 172.155 175.328 0.220 0.000 1.332 7 H CA -1.913 54.253 56.048 0.196 0.000 1.282 7 H CB 0.408 30.239 29.762 0.115 0.000 1.928 7 H HN -0.254 nan 8.280 nan 0.000 0.519 8 P HA 0.069 nan 4.420 nan 0.000 0.268 8 P C -0.659 176.729 177.300 0.148 0.000 1.205 8 P CA 0.074 63.198 63.100 0.040 0.000 0.771 8 P CB 0.297 31.978 31.700 -0.031 0.000 0.858 9 H N 3.581 122.596 119.070 -0.091 0.000 2.741 9 H HA 0.288 4.844 4.556 0.000 0.000 0.282 9 H C -1.046 174.244 175.328 -0.064 0.000 1.122 9 H CA -0.420 55.622 56.048 -0.009 0.000 1.293 9 H CB 0.453 30.187 29.762 -0.047 0.000 1.415 9 H HN 0.104 nan 8.280 nan 0.000 0.472 10 V N 6.843 126.636 119.914 -0.202 0.000 2.311 10 V HA 0.455 4.575 4.120 0.000 0.000 0.275 10 V C -0.577 175.403 176.094 -0.190 0.000 1.022 10 V CA 0.143 62.351 62.300 -0.153 0.000 0.830 10 V CB 0.874 32.633 31.823 -0.107 0.000 1.012 10 V HN 0.954 nan 8.190 nan 0.000 0.452 11 T N 1.476 115.963 114.554 -0.112 0.000 2.816 11 T HA 0.527 4.877 4.350 0.000 0.000 0.299 11 T C 0.635 175.309 174.700 -0.043 0.000 1.230 11 T CA -0.112 61.942 62.100 -0.077 0.000 1.007 11 T CB 1.737 70.585 68.868 -0.034 0.000 1.289 11 T HN 0.471 nan 8.240 nan 0.000 0.508 12 E N 1.210 121.387 120.200 -0.039 0.000 2.068 12 E HA -0.218 4.132 4.350 0.000 0.000 0.207 12 E C 1.885 178.452 176.600 -0.054 0.000 1.032 12 E CA 1.912 58.284 56.400 -0.047 0.000 0.839 12 E CB -0.286 29.395 29.700 -0.032 0.000 0.758 12 E HN 0.761 nan 8.360 nan 0.000 0.457 13 K N 0.467 120.854 120.400 -0.022 0.000 2.074 13 K HA -0.180 4.140 4.320 0.000 0.000 0.209 13 K C 2.174 178.749 176.600 -0.041 0.000 1.048 13 K CA 1.441 57.714 56.287 -0.024 0.000 0.926 13 K CB -0.267 32.237 32.500 0.007 0.000 0.713 13 K HN 0.198 nan 8.250 nan 0.000 0.444 14 A N 0.996 123.810 122.820 -0.011 0.000 1.908 14 A HA -0.191 4.129 4.320 0.000 0.000 0.218 14 A C 2.101 179.629 177.584 -0.092 0.000 1.181 14 A CA 1.679 53.702 52.037 -0.025 0.000 0.627 14 A CB -0.426 18.597 19.000 0.038 0.000 0.818 14 A HN 0.287 nan 8.150 nan 0.000 0.445 15 M N 0.320 119.852 119.600 -0.113 0.000 2.086 15 M HA -0.132 4.348 4.480 0.000 0.000 0.261 15 M C 1.762 177.908 176.300 -0.256 0.000 1.067 15 M CA 1.332 56.535 55.300 -0.161 0.000 1.116 15 M CB -1.784 30.726 32.600 -0.150 0.000 1.348 15 M HN 0.429 nan 8.290 nan 0.000 0.407 16 N N 0.904 119.417 118.700 -0.310 0.000 2.104 16 N HA -0.167 4.573 4.740 0.000 0.000 0.190 16 N C 1.252 176.549 175.510 -0.355 0.000 1.024 16 N CA 1.487 54.209 53.050 -0.546 0.000 0.853 16 N CB -0.593 37.660 38.487 -0.391 0.000 1.008 16 N HN 0.349 nan 8.380 nan 0.000 0.424 17 D N 0.331 120.634 120.400 -0.162 0.000 2.309 17 D HA -0.088 4.552 4.640 0.000 0.000 0.212 17 D C 1.869 178.127 176.300 -0.070 0.000 0.968 17 D CA 0.437 54.395 54.000 -0.070 0.000 0.882 17 D CB -0.009 40.762 40.800 -0.048 0.000 0.918 17 D HN 0.303 nan 8.370 nan 0.000 0.503 18 M N -0.277 119.250 119.600 -0.122 0.000 2.325 18 M HA -0.072 4.408 4.480 0.000 0.000 0.265 18 M C 0.709 176.963 176.300 -0.076 0.000 1.094 18 M CA 1.192 56.434 55.300 -0.097 0.000 1.161 18 M CB 0.400 32.930 32.600 -0.116 0.000 1.358 18 M HN -0.193 nan 8.290 nan 0.000 0.446 19 D N -0.033 120.270 120.400 -0.161 0.000 2.162 19 D HA -0.041 4.599 4.640 0.000 0.000 0.203 19 D C 1.722 178.155 176.300 0.221 0.000 0.967 19 D CA 1.402 55.360 54.000 -0.070 0.000 0.840 19 D CB -0.155 40.487 40.800 -0.264 0.000 0.972 19 D HN 0.475 nan 8.370 nan 0.000 0.482 20 F N 0.098 120.043 119.950 -0.007 0.000 2.656 20 F HA 0.188 4.715 4.527 0.000 0.000 0.291 20 F C 1.787 177.584 175.800 -0.005 0.000 1.122 20 F CA 0.039 58.035 58.000 -0.005 0.000 1.427 20 F CB 0.534 39.532 39.000 -0.005 0.000 1.125 20 F HN -0.224 nan 8.300 nan 0.000 0.583 21 Q N -0.251 119.645 119.800 0.160 0.000 2.093 21 Q HA 0.079 4.419 4.340 0.000 0.000 0.217 21 Q C -0.389 175.641 176.000 0.051 0.000 0.785 21 Q CA -0.200 55.657 55.803 0.091 0.000 1.038 21 Q CB 0.605 29.388 28.738 0.075 0.000 1.190 21 Q HN 0.145 nan 8.270 nan 0.000 0.468 22 N N 1.976 120.701 118.700 0.042 0.000 2.727 22 N HA -0.181 4.559 4.740 0.000 0.000 0.249 22 N C -1.497 174.019 175.510 0.010 0.000 1.048 22 N CA 0.954 54.017 53.050 0.022 0.000 0.714 22 N CB -0.431 38.073 38.487 0.028 0.000 0.959 22 N HN 0.179 nan 8.380 nan 0.000 0.544 23 K N 0.288 120.685 120.400 -0.004 0.000 2.324 23 K HA 0.542 4.862 4.320 0.000 0.000 0.253 23 K C -0.429 176.143 176.600 -0.047 0.000 0.932 23 K CA -0.717 55.565 56.287 -0.008 0.000 0.799 23 K CB 1.542 34.040 32.500 -0.003 0.000 1.154 23 K HN 0.058 nan 8.250 nan 0.000 0.425 24 L N 2.493 123.690 121.223 -0.043 0.000 2.334 24 L HA 0.405 4.745 4.340 0.000 0.000 0.276 24 L C -0.337 176.418 176.870 -0.191 0.000 1.014 24 L CA -0.825 53.908 54.840 -0.179 0.000 0.815 24 L CB 1.808 43.737 42.059 -0.216 0.000 1.268 24 L HN 0.448 nan 8.230 nan 0.000 0.428 25 Q N 2.150 121.749 119.800 -0.336 0.000 2.293 25 Q HA 0.611 4.951 4.340 0.000 0.000 0.261 25 Q C -1.518 174.246 176.000 -0.394 0.000 0.960 25 Q CA -0.426 55.254 55.803 -0.206 0.000 0.882 25 Q CB 2.204 30.883 28.738 -0.100 0.000 1.275 25 Q HN 0.336 nan 8.270 nan 0.000 0.445 26 F N 0.194 120.125 119.950 -0.032 0.000 2.611 26 F HA 0.710 5.237 4.527 0.000 0.000 0.324 26 F C -0.137 175.609 175.800 -0.091 0.000 1.061 26 F CA -1.136 56.842 58.000 -0.037 0.000 0.954 26 F CB 1.467 40.446 39.000 -0.036 0.000 1.301 26 F HN 0.473 nan 8.300 nan 0.000 0.482 27 A N 1.390 124.211 122.820 0.002 0.000 2.276 27 A HA 0.811 5.131 4.320 0.000 0.000 0.316 27 A C -0.804 176.739 177.584 -0.068 0.000 1.229 27 A CA -0.515 51.429 52.037 -0.154 0.000 0.851 27 A CB 0.689 19.329 19.000 -0.600 0.000 1.165 27 A HN 0.946 nan 8.150 nan 0.000 0.513 28 V N -0.372 119.529 119.914 -0.022 0.000 3.141 28 V HA 0.571 4.691 4.120 0.000 0.000 0.312 28 V C -0.416 175.669 176.094 -0.014 0.000 1.157 28 V CA -1.077 61.229 62.300 0.010 0.000 1.041 28 V CB 1.779 33.620 31.823 0.029 0.000 1.071 28 V HN 0.769 nan 8.190 nan 0.000 0.441 29 D N 2.183 122.583 120.400 -0.000 0.000 2.371 29 D HA 0.035 4.676 4.640 0.000 0.000 0.256 29 D C 0.933 177.096 176.300 -0.229 0.000 1.193 29 D CA 0.488 54.400 54.000 -0.147 0.000 0.881 29 D CB 1.285 41.948 40.800 -0.228 0.000 1.143 29 D HN 0.865 nan 8.370 nan 0.000 0.473 30 D N 3.558 123.825 120.400 -0.222 0.000 2.389 30 D HA -0.204 4.436 4.640 0.000 0.000 0.221 30 D C 0.910 177.069 176.300 -0.234 0.000 0.974 30 D CA 0.542 54.433 54.000 -0.182 0.000 0.923 30 D CB 0.027 40.743 40.800 -0.140 0.000 0.892 30 D HN 0.463 nan 8.370 nan 0.000 0.518 31 R N 0.306 120.539 120.500 -0.445 0.000 2.280 31 R HA 0.297 4.637 4.340 0.000 0.000 0.195 31 R C 1.057 177.271 176.300 -0.144 0.000 0.935 31 R CA 0.152 56.008 56.100 -0.407 0.000 1.033 31 R CB 0.315 30.147 30.300 -0.781 0.000 0.964 31 R HN 0.081 nan 8.270 nan 0.000 0.489 32 A N 1.777 124.545 122.820 -0.086 0.000 2.371 32 A HA 0.318 4.638 4.320 0.000 0.000 0.257 32 A C 0.439 178.079 177.584 0.094 0.000 1.089 32 A CA -0.348 51.808 52.037 0.199 0.000 0.794 32 A CB 0.515 19.658 19.000 0.237 0.000 1.029 32 A HN 0.291 nan 8.150 nan 0.000 0.488 33 S N 1.396 117.160 115.700 0.107 0.000 2.722 33 S HA 0.412 4.882 4.470 0.000 0.000 0.292 33 S C 0.727 175.351 174.600 0.040 0.000 1.135 33 S CA -0.577 57.656 58.200 0.056 0.000 1.003 33 S CB 1.233 64.465 63.200 0.053 0.000 1.067 33 S HN 0.645 nan 8.310 nan 0.000 0.546 34 K N 0.718 121.132 120.400 0.023 0.000 2.044 34 K HA -0.097 4.223 4.320 0.000 0.000 0.210 34 K C 2.241 178.848 176.600 0.012 0.000 1.049 34 K CA 1.646 57.941 56.287 0.014 0.000 0.927 34 K CB -1.059 31.447 32.500 0.010 0.000 0.713 34 K HN 0.802 nan 8.250 nan 0.000 0.443 35 G N 1.629 110.438 108.800 0.014 0.000 2.459 35 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 35 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 35 G C 1.203 176.107 174.900 0.007 0.000 1.183 35 G CA 0.961 46.066 45.100 0.009 0.000 0.776 35 G HN 0.362 nan 8.290 nan 0.000 0.552 36 E N -0.064 120.149 120.200 0.022 0.000 2.110 36 E HA -0.093 4.257 4.350 0.000 0.000 0.193 36 E C 2.718 179.323 176.600 0.008 0.000 0.988 36 E CA 0.991 57.404 56.400 0.022 0.000 0.804 36 E CB -0.134 29.608 29.700 0.071 0.000 0.745 36 E HN 0.341 nan 8.360 nan 0.000 0.458 37 V N 1.433 121.353 119.914 0.010 0.000 2.358 37 V HA -0.254 3.866 4.120 0.000 0.000 0.246 37 V C 2.338 178.394 176.094 -0.064 0.000 1.047 37 V CA 1.709 63.991 62.300 -0.029 0.000 1.035 37 V CB -0.766 31.043 31.823 -0.023 0.000 0.658 37 V HN 0.305 nan 8.190 nan 0.000 0.452 38 A N 0.478 123.277 122.820 -0.036 0.000 1.841 38 A HA -0.286 4.034 4.320 0.000 0.000 0.216 38 A C 2.023 179.587 177.584 -0.034 0.000 1.199 38 A CA 2.229 54.246 52.037 -0.033 0.000 0.621 38 A CB -0.870 18.122 19.000 -0.013 0.000 0.835 38 A HN 0.542 nan 8.150 nan 0.000 0.445 39 D N 0.132 120.517 120.400 -0.025 0.000 2.103 39 D HA -0.162 4.478 4.640 0.000 0.000 0.190 39 D C 2.276 178.559 176.300 -0.030 0.000 0.997 39 D CA 1.806 55.793 54.000 -0.023 0.000 0.833 39 D CB -0.836 39.950 40.800 -0.024 0.000 0.961 39 D HN 0.439 nan 8.370 nan 0.000 0.447 40 A N 0.962 123.756 122.820 -0.044 0.000 1.896 40 A HA -0.243 4.077 4.320 0.000 0.000 0.220 40 A C 2.639 180.198 177.584 -0.041 0.000 1.206 40 A CA 2.388 54.394 52.037 -0.052 0.000 0.647 40 A CB -1.056 17.908 19.000 -0.061 0.000 0.828 40 A HN 0.184 nan 8.150 nan 0.000 0.455 41 V N 0.097 119.963 119.914 -0.081 0.000 2.407 41 V HA -0.285 3.835 4.120 0.000 0.000 0.248 41 V C 2.402 178.567 176.094 0.117 0.000 1.055 41 V CA 2.313 64.585 62.300 -0.047 0.000 1.049 41 V CB -0.979 30.692 31.823 -0.252 0.000 0.662 41 V HN 0.654 nan 8.190 nan 0.000 0.455 42 E N 0.262 120.489 120.200 0.045 0.000 2.031 42 E HA -0.251 4.099 4.350 0.000 0.000 0.193 42 E C 2.159 178.796 176.600 0.061 0.000 0.994 42 E CA 1.506 57.943 56.400 0.062 0.000 0.800 42 E CB -0.219 29.497 29.700 0.025 0.000 0.752 42 E HN 0.675 nan 8.360 nan 0.000 0.447 43 E N 0.450 120.663 120.200 0.021 0.000 2.333 43 E HA -0.141 4.209 4.350 0.000 0.000 0.198 43 E C 1.987 178.567 176.600 -0.032 0.000 1.007 43 E CA 0.552 56.949 56.400 -0.007 0.000 0.845 43 E CB 0.147 29.832 29.700 -0.025 0.000 0.766 43 E HN 0.140 nan 8.360 nan 0.000 0.507 44 Q N -1.143 118.642 119.800 -0.026 0.000 2.391 44 Q HA 0.022 4.362 4.340 0.000 0.000 0.211 44 Q C 0.483 176.237 176.000 -0.409 0.000 0.908 44 Q CA 0.811 56.487 55.803 -0.212 0.000 0.920 44 Q CB 0.629 29.221 28.738 -0.243 0.000 1.056 44 Q HN 0.442 nan 8.270 nan 0.000 0.523 45 Y N -0.523 119.784 120.300 0.011 0.000 2.626 45 Y HA 0.179 4.729 4.550 0.000 0.000 0.248 45 Y C -0.162 175.754 175.900 0.026 0.000 1.147 45 Y CA -0.872 57.249 58.100 0.035 0.000 1.219 45 Y CB 0.820 39.322 38.460 0.070 0.000 1.279 45 Y HN -0.027 nan 8.280 nan 0.000 0.541 46 D N 1.932 122.408 120.400 0.127 0.000 2.737 46 D HA -0.133 4.507 4.640 0.000 0.000 0.238 46 D C -0.583 175.773 176.300 0.093 0.000 1.157 46 D CA 1.015 55.063 54.000 0.080 0.000 0.694 46 D CB -0.689 40.143 40.800 0.053 0.000 1.021 46 D HN 0.250 nan 8.370 nan 0.000 0.420 47 V N -2.170 117.805 119.914 0.101 0.000 3.156 47 V HA 0.843 4.963 4.120 0.000 0.000 0.311 47 V C 0.279 176.404 176.094 0.052 0.000 1.208 47 V CA -0.625 61.721 62.300 0.078 0.000 1.063 47 V CB 2.289 34.164 31.823 0.087 0.000 1.098 47 V HN 0.076 nan 8.190 nan 0.000 0.452 48 T N 1.147 115.724 114.554 0.039 0.000 2.815 48 T HA 0.586 4.936 4.350 0.000 0.000 0.289 48 T C -0.474 174.240 174.700 0.023 0.000 1.000 48 T CA -0.259 61.857 62.100 0.027 0.000 0.958 48 T CB 1.197 70.078 68.868 0.022 0.000 0.944 48 T HN 0.684 nan 8.240 nan 0.000 0.442 49 V N 3.997 123.921 119.914 0.018 0.000 2.530 49 V HA 0.211 4.331 4.120 0.000 0.000 0.282 49 V C 1.054 177.156 176.094 0.013 0.000 1.048 49 V CA -0.188 62.121 62.300 0.015 0.000 0.997 49 V CB 1.252 33.078 31.823 0.006 0.000 0.987 49 V HN 0.830 nan 8.190 nan 0.000 0.477 50 E N 2.431 122.640 120.200 0.015 0.000 2.340 50 E HA 0.141 4.491 4.350 0.000 0.000 0.198 50 E C 0.436 177.043 176.600 0.012 0.000 0.961 50 E CA 0.310 56.718 56.400 0.014 0.000 0.905 50 E CB 0.925 30.634 29.700 0.015 0.000 0.884 50 E HN 0.788 nan 8.360 nan 0.000 0.491 51 Q N -0.321 119.487 119.800 0.014 0.000 2.545 51 Q HA 0.372 4.712 4.340 0.000 0.000 0.273 51 Q C -2.032 173.978 176.000 0.016 0.000 0.975 51 Q CA -0.391 55.420 55.803 0.013 0.000 0.876 51 Q CB 2.090 30.836 28.738 0.013 0.000 1.472 51 Q HN -0.122 nan 8.270 nan 0.000 0.389 52 V N 3.338 123.260 119.914 0.013 0.000 2.623 52 V HA 0.534 4.654 4.120 0.000 0.000 0.304 52 V C -0.925 175.176 176.094 0.012 0.000 1.054 52 V CA -0.786 61.523 62.300 0.016 0.000 0.882 52 V CB 2.098 33.927 31.823 0.011 0.000 1.002 52 V HN 0.741 nan 8.190 nan 0.000 0.424 53 N N 2.417 121.124 118.700 0.012 0.000 2.362 53 N HA 0.678 5.418 4.740 0.000 0.000 0.298 53 N C -0.505 175.005 175.510 -0.001 0.000 1.048 53 N CA -0.334 52.718 53.050 0.003 0.000 0.858 53 N CB 2.729 41.216 38.487 -0.000 0.000 1.218 53 N HN 0.805 nan 8.380 nan 0.000 0.488 54 T N -1.387 113.163 114.554 -0.006 0.000 2.924 54 T HA 0.542 4.892 4.350 0.000 0.000 0.291 54 T C -0.647 174.040 174.700 -0.022 0.000 1.045 54 T CA -0.835 61.257 62.100 -0.013 0.000 1.015 54 T CB 2.628 71.491 68.868 -0.009 0.000 1.103 54 T HN 0.521 nan 8.240 nan 0.000 0.496 55 Q N 1.287 121.068 119.800 -0.031 0.000 2.320 55 Q HA 0.292 4.632 4.340 0.000 0.000 0.272 55 Q C -1.739 174.239 176.000 -0.038 0.000 1.023 55 Q CA -0.763 55.019 55.803 -0.034 0.000 0.855 55 Q CB 1.746 30.459 28.738 -0.043 0.000 1.367 55 Q HN 0.692 nan 8.270 nan 0.000 0.406 56 N N 2.776 121.457 118.700 -0.032 0.000 2.415 56 N HA 0.187 4.927 4.740 0.000 0.000 0.246 56 N C -0.733 174.761 175.510 -0.027 0.000 1.078 56 N CA 0.189 53.220 53.050 -0.032 0.000 0.942 56 N CB 1.446 39.915 38.487 -0.030 0.000 1.140 56 N HN 0.579 nan 8.380 nan 0.000 0.501 57 T N 1.814 116.353 114.554 -0.026 0.000 2.748 57 T HA 0.075 4.425 4.350 0.000 0.000 0.304 57 T C 1.682 176.378 174.700 -0.007 0.000 1.041 57 T CA -0.080 62.011 62.100 -0.016 0.000 1.033 57 T CB 0.668 69.532 68.868 -0.006 0.000 0.995 57 T HN 0.262 nan 8.240 nan 0.000 0.536 58 M N 1.404 121.005 119.600 0.001 0.000 2.571 58 M HA 0.142 4.622 4.480 0.000 0.000 0.235 58 M C 0.107 176.413 176.300 0.011 0.000 1.216 58 M CA 0.356 55.658 55.300 0.004 0.000 0.979 58 M CB -0.642 31.961 32.600 0.005 0.000 1.616 58 M HN 0.446 nan 8.290 nan 0.000 0.469 59 D N -0.640 119.770 120.400 0.016 0.000 2.469 59 D HA 0.323 4.963 4.640 0.000 0.000 0.213 59 D C 1.547 177.859 176.300 0.020 0.000 1.135 59 D CA 0.722 54.738 54.000 0.027 0.000 0.834 59 D CB 0.857 41.688 40.800 0.050 0.000 1.009 59 D HN 0.468 nan 8.370 nan 0.000 0.507 60 G N 0.873 109.677 108.800 0.006 0.000 2.284 60 G HA2 -0.275 3.685 3.960 0.000 0.000 0.247 60 G HA3 -0.275 3.685 3.960 0.000 0.000 0.247 60 G C 0.442 175.336 174.900 -0.011 0.000 1.012 60 G CA 0.204 45.302 45.100 -0.004 0.000 0.618 60 G HN 0.400 nan 8.290 nan 0.000 0.521 61 E N 0.074 120.276 120.200 0.003 0.000 2.561 61 E HA 0.594 4.944 4.350 0.000 0.000 0.254 61 E C -0.078 176.508 176.600 -0.023 0.000 1.213 61 E CA -0.719 55.678 56.400 -0.005 0.000 0.995 61 E CB 1.036 30.753 29.700 0.029 0.000 1.233 61 E HN 0.237 nan 8.360 nan 0.000 0.556 62 K N 1.246 121.626 120.400 -0.035 0.000 2.323 62 K HA 0.237 4.557 4.320 0.000 0.000 0.259 62 K C -1.132 175.443 176.600 -0.042 0.000 0.947 62 K CA -0.556 55.707 56.287 -0.041 0.000 0.819 62 K CB 1.385 33.856 32.500 -0.048 0.000 1.109 62 K HN 0.280 nan 8.250 nan 0.000 0.429 63 K N 2.685 123.049 120.400 -0.061 0.000 2.159 63 K HA 0.564 4.884 4.320 0.000 0.000 0.266 63 K C -1.548 175.021 176.600 -0.052 0.000 0.975 63 K CA -0.614 55.617 56.287 -0.093 0.000 0.865 63 K CB 1.662 34.038 32.500 -0.207 0.000 1.087 63 K HN 0.657 nan 8.250 nan 0.000 0.446 64 A N 3.265 126.082 122.820 -0.005 0.000 2.356 64 A HA 0.480 4.800 4.320 0.000 0.000 0.310 64 A C -1.251 176.371 177.584 0.063 0.000 1.075 64 A CA -0.759 51.299 52.037 0.035 0.000 0.746 64 A CB 1.573 20.612 19.000 0.064 0.000 1.221 64 A HN 0.449 nan 8.150 nan 0.000 0.443 65 V N 3.393 123.327 119.914 0.033 0.000 2.304 65 V HA 0.319 4.439 4.120 0.000 0.000 0.269 65 V C -0.226 175.903 176.094 0.058 0.000 1.036 65 V CA -0.425 61.893 62.300 0.030 0.000 0.840 65 V CB 0.886 32.707 31.823 -0.004 0.000 1.036 65 V HN 0.597 nan 8.190 nan 0.000 0.466 66 V N 5.796 125.775 119.914 0.109 0.000 2.370 66 V HA 0.460 4.580 4.120 0.000 0.000 0.279 66 V C 0.345 176.479 176.094 0.067 0.000 1.029 66 V CA -0.646 61.713 62.300 0.099 0.000 0.870 66 V CB 1.525 33.443 31.823 0.158 0.000 0.984 66 V HN 0.833 nan 8.190 nan 0.000 0.451 67 R N 4.528 125.052 120.500 0.041 0.000 2.312 67 R HA 0.640 4.980 4.340 0.000 0.000 0.311 67 R C -0.789 175.528 176.300 0.028 0.000 1.004 67 R CA -0.541 55.577 56.100 0.030 0.000 0.902 67 R CB 0.840 31.154 30.300 0.023 0.000 1.073 67 R HN 0.683 nan 8.270 nan 0.000 0.457 68 L N 1.953 123.192 121.223 0.025 0.000 2.448 68 L HA 0.396 4.736 4.340 0.000 0.000 0.258 68 L C 0.657 177.540 176.870 0.022 0.000 1.104 68 L CA -0.802 54.053 54.840 0.024 0.000 0.800 68 L CB 1.423 43.496 42.059 0.023 0.000 1.241 68 L HN 0.734 nan 8.230 nan 0.000 0.472 69 S N -1.335 114.378 115.700 0.022 0.000 2.645 69 S HA 0.163 4.633 4.470 0.000 0.000 0.266 69 S C 0.614 175.226 174.600 0.021 0.000 1.258 69 S CA -0.721 57.491 58.200 0.020 0.000 0.990 69 S CB 1.028 64.239 63.200 0.019 0.000 0.967 69 S HN 0.634 nan 8.310 nan 0.000 0.556 70 E N 0.408 120.619 120.200 0.019 0.000 2.265 70 E HA -0.141 4.209 4.350 0.000 0.000 0.196 70 E C 0.688 177.300 176.600 0.020 0.000 0.996 70 E CA 1.064 57.475 56.400 0.019 0.000 0.832 70 E CB -0.191 29.519 29.700 0.016 0.000 0.756 70 E HN 0.617 nan 8.360 nan 0.000 0.491 71 D N 0.915 121.327 120.400 0.020 0.000 2.277 71 D HA -0.023 4.617 4.640 0.000 0.000 0.208 71 D C 0.252 176.567 176.300 0.025 0.000 0.962 71 D CA 0.749 54.761 54.000 0.021 0.000 0.865 71 D CB 0.082 40.894 40.800 0.020 0.000 0.939 71 D HN 0.146 nan 8.370 nan 0.000 0.510 72 D N 0.887 121.303 120.400 0.027 0.000 2.181 72 D HA 0.137 4.777 4.640 0.000 0.000 0.248 72 D C -0.454 175.862 176.300 0.027 0.000 1.020 72 D CA -0.197 53.822 54.000 0.031 0.000 0.891 72 D CB 2.139 42.960 40.800 0.035 0.000 1.187 72 D HN -0.120 nan 8.370 nan 0.000 0.443 73 D N 0.832 121.248 120.400 0.028 0.000 2.454 73 D HA 0.277 4.917 4.640 0.000 0.000 0.247 73 D C 0.751 177.061 176.300 0.015 0.000 1.129 73 D CA -0.594 53.420 54.000 0.023 0.000 0.877 73 D CB 1.598 42.413 40.800 0.024 0.000 1.082 73 D HN 0.348 nan 8.370 nan 0.000 0.537 74 A N 4.216 127.039 122.820 0.005 0.000 1.881 74 A HA -0.316 4.004 4.320 0.000 0.000 0.219 74 A C 1.929 179.499 177.584 -0.023 0.000 1.215 74 A CA 1.884 53.911 52.037 -0.017 0.000 0.648 74 A CB -0.561 18.423 19.000 -0.027 0.000 0.832 74 A HN 0.740 nan 8.150 nan 0.000 0.455 75 Q N -0.738 119.053 119.800 -0.015 0.000 2.096 75 Q HA -0.267 4.073 4.340 0.000 0.000 0.208 75 Q C 2.072 178.071 176.000 -0.002 0.000 0.993 75 Q CA 2.083 57.877 55.803 -0.015 0.000 0.862 75 Q CB -0.303 28.433 28.738 -0.003 0.000 0.915 75 Q HN 0.833 nan 8.270 nan 0.000 0.416 76 E N 0.024 120.231 120.200 0.011 0.000 2.072 76 E HA -0.069 4.281 4.350 0.000 0.000 0.191 76 E C 0.840 177.463 176.600 0.038 0.000 0.985 76 E CA 0.470 56.885 56.400 0.024 0.000 0.801 76 E CB 0.081 29.799 29.700 0.029 0.000 0.750 76 E HN 0.060 nan 8.360 nan 0.000 0.452 77 V N 0.888 120.825 119.914 0.038 0.000 0.000 77 V HA 0.301 4.421 4.120 0.000 0.000 0.000 77 V C 0.387 176.519 176.094 0.062 0.000 0.000 77 V CA 0.570 62.912 62.300 0.069 0.000 0.000 77 V CB 1.036 32.881 31.823 0.037 0.000 0.000 77 V HN 0.424 nan 8.190 nan 0.000 0.000 78 A N -0.039 nan 122.820 nan 0.000 0.000 78 A HA 0.488 4.808 4.320 0.000 0.000 0.000 78 A C 0.696 178.291 177.584 0.019 0.000 0.000 78 A CA 0.225 52.253 52.037 -0.014 0.000 0.000 78 A CB -0.100 18.871 19.000 -0.048 0.000 0.000 78 A HN 1.426 nan 8.150 nan 0.000 0.000 79 S N -0.452 115.254 115.700 0.011 0.000 2.520 79 S HA -0.200 4.270 4.470 0.000 0.000 0.249 79 S C 1.126 175.746 174.600 0.033 0.000 0.983 79 S CA 1.885 60.094 58.200 0.016 0.000 0.958 79 S CB -0.536 62.671 63.200 0.011 0.000 0.750 79 S HN 1.226 nan 8.310 nan 0.000 0.527 80 R N 0.012 120.546 120.500 0.056 0.000 2.543 80 R HA 0.534 4.874 4.340 0.000 0.000 0.323 80 R C 0.038 176.390 176.300 0.086 0.000 1.002 80 R CA -0.357 55.782 56.100 0.066 0.000 1.106 80 R CB -0.223 30.120 30.300 0.072 0.000 1.280 80 R HN 0.556 nan 8.270 nan 0.000 0.549 81 I N 0.000 120.630 120.570 0.100 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.373 61.300 0.122 0.000 0.000 81 I CB 0.000 38.146 38.000 0.243 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000