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 2zcb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIAADQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.225 176.300 -0.125 0.000 0.000 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.000 1 M CB 0.000 32.549 32.600 -0.085 0.000 0.000 2 Q N 4.869 124.568 119.800 -0.169 0.000 2.330 2 Q HA 0.820 5.160 4.340 0.001 0.000 0.269 2 Q C -1.677 174.075 176.000 -0.414 0.000 1.022 2 Q CA -0.753 54.886 55.803 -0.274 0.000 0.796 2 Q CB 1.706 30.277 28.738 -0.277 0.000 1.271 2 Q HN 0.690 nan 8.270 nan 0.000 0.450 3 I N -0.696 119.595 120.570 -0.464 0.000 3.002 3 I HA 0.667 4.837 4.170 0.001 0.000 0.310 3 I C -1.352 174.397 176.117 -0.612 0.000 1.087 3 I CA -1.251 59.760 61.300 -0.482 0.000 1.017 3 I CB 1.838 39.691 38.000 -0.245 0.000 1.226 3 I HN 0.449 nan 8.210 nan 0.000 0.443 4 F N 2.133 122.051 119.950 -0.053 0.000 2.522 4 F HA 0.752 5.279 4.527 0.000 0.000 0.324 4 F C -0.293 175.461 175.800 -0.076 0.000 1.077 4 F CA -1.041 56.928 58.000 -0.052 0.000 0.944 4 F CB 2.197 41.172 39.000 -0.042 0.000 1.175 4 F HN 0.108 nan 8.300 nan 0.000 0.468 5 V N 2.549 122.534 119.914 0.119 0.000 2.577 5 V HA 0.355 4.476 4.120 0.001 0.000 0.303 5 V C -0.605 175.504 176.094 0.025 0.000 1.042 5 V CA -1.178 61.136 62.300 0.024 0.000 0.872 5 V CB 1.756 33.584 31.823 0.008 0.000 0.998 5 V HN 0.510 nan 8.190 nan 0.000 0.423 6 K N 3.572 123.960 120.400 -0.019 0.000 2.285 6 K HA 0.407 4.727 4.320 0.001 0.000 0.286 6 K C 0.541 177.178 176.600 0.062 0.000 1.072 6 K CA -0.120 56.190 56.287 0.038 0.000 0.913 6 K CB 1.522 34.086 32.500 0.108 0.000 1.067 6 K HN 0.960 nan 8.250 nan 0.000 0.479 7 T N -0.902 113.683 114.554 0.051 0.000 2.810 7 T HA 0.263 4.613 4.350 0.001 0.000 0.277 7 T C 1.733 176.461 174.700 0.046 0.000 0.973 7 T CA -0.710 61.417 62.100 0.044 0.000 0.949 7 T CB 0.461 69.348 68.868 0.032 0.000 1.075 7 T HN 0.443 nan 8.240 nan 0.000 0.537 8 L N 0.574 121.818 121.223 0.035 0.000 2.265 8 L HA 0.000 4.341 4.340 0.001 0.000 0.215 8 L C 2.789 179.674 176.870 0.025 0.000 1.117 8 L CA 1.467 56.325 54.840 0.030 0.000 0.782 8 L CB -0.956 41.116 42.059 0.022 0.000 0.914 8 L HN 0.973 nan 8.230 nan 0.000 0.441 9 T N -4.528 110.040 114.554 0.024 0.000 3.107 9 T HA 0.286 4.636 4.350 0.001 0.000 0.249 9 T C 1.446 176.158 174.700 0.021 0.000 1.096 9 T CA 0.464 62.576 62.100 0.019 0.000 1.012 9 T CB 0.753 69.631 68.868 0.016 0.000 0.977 9 T HN 0.434 nan 8.240 nan 0.000 0.527 10 G N 1.369 110.187 108.800 0.030 0.000 2.175 10 G HA2 -0.256 3.705 3.960 0.001 0.000 0.244 10 G HA3 -0.256 3.705 3.960 0.001 0.000 0.244 10 G C 0.008 174.925 174.900 0.029 0.000 0.982 10 G CA 0.188 45.308 45.100 0.033 0.000 0.641 10 G HN 0.822 nan 8.290 nan 0.000 0.527 11 K N 0.743 121.159 120.400 0.026 0.000 2.180 11 K HA 0.521 4.841 4.320 0.001 0.000 0.251 11 K C -0.395 176.222 176.600 0.029 0.000 1.014 11 K CA 0.368 56.669 56.287 0.023 0.000 0.913 11 K CB 0.344 32.856 32.500 0.021 0.000 1.008 11 K HN 0.063 nan 8.250 nan 0.000 0.490 12 T N 3.856 118.426 114.554 0.027 0.000 2.792 12 T HA 0.411 4.762 4.350 0.001 0.000 0.280 12 T C -0.288 174.455 174.700 0.072 0.000 0.990 12 T CA -0.720 61.406 62.100 0.043 0.000 0.960 12 T CB 0.414 69.287 68.868 0.008 0.000 0.939 12 T HN 0.558 nan 8.240 nan 0.000 0.439 13 I N 0.373 120.999 120.570 0.093 0.000 2.797 13 I HA 0.859 5.029 4.170 0.001 0.000 0.307 13 I C -0.057 176.139 176.117 0.131 0.000 1.033 13 I CA -1.029 60.324 61.300 0.088 0.000 1.071 13 I CB 2.378 40.405 38.000 0.046 0.000 1.255 13 I HN 0.576 nan 8.210 nan 0.000 0.445 14 T N 2.625 117.231 114.554 0.088 0.000 2.829 14 T HA 0.750 5.100 4.350 0.001 0.000 0.280 14 T C -0.685 173.978 174.700 -0.061 0.000 0.999 14 T CA -0.713 61.392 62.100 0.008 0.000 0.983 14 T CB 1.593 70.479 68.868 0.030 0.000 0.968 14 T HN 0.597 nan 8.240 nan 0.000 0.446 15 L N 1.574 122.716 121.223 -0.135 0.000 2.381 15 L HA 0.635 4.976 4.340 0.001 0.000 0.268 15 L C -0.423 176.366 176.870 -0.135 0.000 0.997 15 L CA -1.161 53.615 54.840 -0.107 0.000 0.818 15 L CB 2.293 44.299 42.059 -0.088 0.000 1.310 15 L HN 0.648 nan 8.230 nan 0.000 0.416 16 E N 2.603 122.746 120.200 -0.095 0.000 2.146 16 E HA 0.549 4.900 4.350 0.001 0.000 0.282 16 E C -0.974 175.579 176.600 -0.078 0.000 0.989 16 E CA -0.420 55.926 56.400 -0.090 0.000 0.799 16 E CB 1.285 30.946 29.700 -0.064 0.000 1.088 16 E HN 0.381 nan 8.360 nan 0.000 0.397 17 V N 0.467 120.330 119.914 -0.086 0.000 3.103 17 V HA 0.700 4.821 4.120 0.001 0.000 0.311 17 V C -0.528 175.528 176.094 -0.064 0.000 1.322 17 V CA -0.954 61.303 62.300 -0.071 0.000 1.063 17 V CB 1.821 33.595 31.823 -0.081 0.000 1.090 17 V HN 0.653 nan 8.190 nan 0.000 0.462 18 E N -0.064 120.104 120.200 -0.054 0.000 2.369 18 E HA 0.460 4.810 4.350 0.001 0.000 0.270 18 E C -2.389 174.183 176.600 -0.047 0.000 0.909 18 E CA -1.838 54.534 56.400 -0.047 0.000 0.775 18 E CB 2.628 32.306 29.700 -0.036 0.000 1.270 18 E HN 0.472 nan 8.360 nan 0.000 0.445 19 P HA -0.219 nan 4.420 nan 0.000 0.216 19 P C 1.223 178.502 177.300 -0.035 0.000 1.150 19 P CA 1.535 64.611 63.100 -0.041 0.000 0.843 19 P CB 0.149 31.829 31.700 -0.034 0.000 0.787 20 S N -2.480 113.202 115.700 -0.030 0.000 2.603 20 S HA -0.008 4.462 4.470 0.001 0.000 0.220 20 S C 0.717 175.304 174.600 -0.022 0.000 0.967 20 S CA -0.079 58.105 58.200 -0.026 0.000 0.920 20 S CB -0.943 62.243 63.200 -0.024 0.000 0.773 20 S HN 0.006 nan 8.310 nan 0.000 0.529 21 D N 3.627 124.012 120.400 -0.024 0.000 2.455 21 D HA 0.125 4.765 4.640 0.001 0.000 0.241 21 D C 0.646 176.942 176.300 -0.006 0.000 1.138 21 D CA 0.692 54.681 54.000 -0.019 0.000 0.877 21 D CB 1.404 42.187 40.800 -0.028 0.000 1.187 21 D HN 0.557 nan 8.370 nan 0.000 0.451 22 T N -0.299 114.256 114.554 0.002 0.000 2.849 22 T HA 0.186 4.536 4.350 0.001 0.000 0.284 22 T C 1.862 176.579 174.700 0.028 0.000 1.004 22 T CA -0.927 61.185 62.100 0.020 0.000 1.021 22 T CB 0.952 69.831 68.868 0.017 0.000 1.013 22 T HN 0.142 nan 8.240 nan 0.000 0.527 23 I N 0.479 121.084 120.570 0.057 0.000 2.361 23 I HA -0.095 4.075 4.170 0.001 0.000 0.251 23 I C 2.530 178.660 176.117 0.022 0.000 1.133 23 I CA 1.452 62.779 61.300 0.045 0.000 1.413 23 I CB -1.317 36.727 38.000 0.074 0.000 1.073 23 I HN 0.933 nan 8.210 nan 0.000 0.424 24 E N 1.140 121.355 120.200 0.025 0.000 2.077 24 E HA -0.244 4.106 4.350 0.001 0.000 0.193 24 E C 1.885 178.488 176.600 0.006 0.000 0.989 24 E CA 1.383 57.792 56.400 0.015 0.000 0.800 24 E CB 0.101 29.810 29.700 0.015 0.000 0.746 24 E HN 0.384 nan 8.360 nan 0.000 0.452 25 N N 0.094 118.795 118.700 0.003 0.000 2.120 25 N HA -0.140 4.600 4.740 0.001 0.000 0.188 25 N C 1.825 177.329 175.510 -0.010 0.000 1.024 25 N CA 1.276 54.323 53.050 -0.005 0.000 0.852 25 N CB -0.333 38.148 38.487 -0.009 0.000 1.003 25 N HN 0.068 nan 8.380 nan 0.000 0.424 26 V N 1.388 121.295 119.914 -0.012 0.000 2.343 26 V HA -0.189 3.931 4.120 0.001 0.000 0.247 26 V C 2.079 178.165 176.094 -0.014 0.000 1.051 26 V CA 1.455 63.743 62.300 -0.020 0.000 1.036 26 V CB -0.362 31.445 31.823 -0.027 0.000 0.654 26 V HN 0.317 nan 8.190 nan 0.000 0.451 27 K N 0.261 120.658 120.400 -0.006 0.000 2.147 27 K HA -0.109 4.212 4.320 0.001 0.000 0.205 27 K C 2.286 178.884 176.600 -0.003 0.000 1.049 27 K CA 1.365 57.650 56.287 -0.002 0.000 0.936 27 K CB -0.372 32.130 32.500 0.003 0.000 0.722 27 K HN 0.488 nan 8.250 nan 0.000 0.446 28 A N 1.903 124.721 122.820 -0.004 0.000 1.902 28 A HA -0.191 4.129 4.320 0.001 0.000 0.217 28 A C 1.853 179.433 177.584 -0.006 0.000 1.181 28 A CA 1.473 53.507 52.037 -0.004 0.000 0.623 28 A CB -0.240 18.757 19.000 -0.004 0.000 0.818 28 A HN 0.188 nan 8.150 nan 0.000 0.443 29 K N -0.420 119.973 120.400 -0.010 0.000 2.097 29 K HA -0.006 4.314 4.320 0.001 0.000 0.205 29 K C 1.722 178.317 176.600 -0.009 0.000 1.050 29 K CA 1.422 57.701 56.287 -0.013 0.000 0.938 29 K CB -0.328 32.159 32.500 -0.021 0.000 0.718 29 K HN 0.526 nan 8.250 nan 0.000 0.442 30 I N 1.170 121.736 120.570 -0.008 0.000 2.315 30 I HA -0.282 3.889 4.170 0.001 0.000 0.248 30 I C 2.790 178.907 176.117 0.001 0.000 1.117 30 I CA 1.134 62.432 61.300 -0.003 0.000 1.404 30 I CB -0.203 37.796 38.000 -0.001 0.000 1.071 30 I HN 0.277 nan 8.210 nan 0.000 0.419 31 Q N 0.920 120.720 119.800 0.000 0.000 2.084 31 Q HA -0.247 4.094 4.340 0.001 0.000 0.202 31 Q C 1.638 177.639 176.000 0.001 0.000 0.978 31 Q CA 1.828 57.632 55.803 0.002 0.000 0.844 31 Q CB 0.089 28.828 28.738 0.001 0.000 0.898 31 Q HN 0.433 nan 8.270 nan 0.000 0.426 32 D N 0.135 120.534 120.400 -0.001 0.000 2.117 32 D HA -0.133 4.507 4.640 0.001 0.000 0.198 32 D C 1.795 178.096 176.300 0.000 0.000 0.982 32 D CA 0.945 54.944 54.000 -0.001 0.000 0.828 32 D CB 0.044 40.842 40.800 -0.003 0.000 0.967 32 D HN 0.160 nan 8.370 nan 0.000 0.464 33 K N 0.453 120.854 120.400 0.001 0.000 2.007 33 K HA -0.046 4.275 4.320 0.001 0.000 0.206 33 K C 1.720 178.324 176.600 0.006 0.000 1.047 33 K CA 0.885 57.174 56.287 0.003 0.000 0.937 33 K CB 0.084 32.587 32.500 0.004 0.000 0.718 33 K HN 0.148 nan 8.250 nan 0.000 0.438 34 E N -1.158 119.046 120.200 0.007 0.000 2.460 34 E HA 0.081 4.432 4.350 0.001 0.000 0.200 34 E C 1.037 177.641 176.600 0.007 0.000 1.011 34 E CA 0.559 56.964 56.400 0.008 0.000 0.912 34 E CB 0.792 30.498 29.700 0.011 0.000 0.953 34 E HN 0.472 nan 8.360 nan 0.000 0.494 35 G N 1.926 110.729 108.800 0.006 0.000 2.179 35 G HA2 -0.286 3.674 3.960 0.001 0.000 0.260 35 G HA3 -0.286 3.674 3.960 0.001 0.000 0.260 35 G C 0.369 175.272 174.900 0.005 0.000 0.977 35 G CA 0.270 45.373 45.100 0.005 0.000 0.641 35 G HN 0.260 nan 8.290 nan 0.000 0.533 36 I N 1.870 122.444 120.570 0.006 0.000 2.416 36 I HA 0.485 4.655 4.170 0.001 0.000 0.288 36 I C 1.255 177.375 176.117 0.006 0.000 1.051 36 I CA -0.194 61.110 61.300 0.007 0.000 1.375 36 I CB 1.297 39.303 38.000 0.009 0.000 1.407 36 I HN 0.317 nan 8.210 nan 0.000 0.516 37 A N 5.081 127.905 122.820 0.006 0.000 2.546 37 A HA 0.283 4.603 4.320 0.001 0.000 0.243 37 A C 1.463 179.050 177.584 0.006 0.000 1.063 37 A CA 0.429 52.470 52.037 0.005 0.000 0.757 37 A CB 0.320 19.323 19.000 0.005 0.000 0.991 37 A HN 0.993 nan 8.150 nan 0.000 0.503 38 A N 2.336 125.159 122.820 0.005 0.000 1.948 38 A HA -0.206 4.115 4.320 0.001 0.000 0.220 38 A C 1.684 179.273 177.584 0.007 0.000 1.177 38 A CA 2.037 54.078 52.037 0.006 0.000 0.636 38 A CB -0.554 18.449 19.000 0.005 0.000 0.815 38 A HN 0.959 nan 8.150 nan 0.000 0.449 39 D N -0.711 119.693 120.400 0.007 0.000 2.350 39 D HA -0.153 4.488 4.640 0.001 0.000 0.216 39 D C 1.388 177.693 176.300 0.008 0.000 0.968 39 D CA 1.069 55.074 54.000 0.008 0.000 0.894 39 D CB -0.455 40.349 40.800 0.007 0.000 0.909 39 D HN 0.634 nan 8.370 nan 0.000 0.520 40 Q N -0.500 119.305 119.800 0.008 0.000 2.219 40 Q HA 0.150 4.490 4.340 0.001 0.000 0.209 40 Q C 0.006 176.011 176.000 0.010 0.000 0.854 40 Q CA -0.133 55.675 55.803 0.008 0.000 0.960 40 Q CB 0.740 29.482 28.738 0.008 0.000 1.116 40 Q HN 0.375 nan 8.270 nan 0.000 0.500 41 Q N 0.938 120.744 119.800 0.010 0.000 2.241 41 Q HA 0.454 4.794 4.340 0.001 0.000 0.254 41 Q C -0.686 175.320 176.000 0.011 0.000 0.917 41 Q CA -0.304 55.505 55.803 0.011 0.000 0.919 41 Q CB 1.801 30.545 28.738 0.009 0.000 1.237 41 Q HN -0.019 nan 8.270 nan 0.000 0.434 42 R N 2.919 123.426 120.500 0.013 0.000 2.532 42 R HA 0.491 4.832 4.340 0.001 0.000 0.297 42 R C -1.703 174.606 176.300 0.015 0.000 0.984 42 R CA -0.359 55.748 56.100 0.011 0.000 0.884 42 R CB 0.894 31.201 30.300 0.012 0.000 1.182 42 R HN 0.571 nan 8.270 nan 0.000 0.442 43 L N 5.302 126.526 121.223 0.003 0.000 2.325 43 L HA 0.600 4.940 4.340 0.001 0.000 0.278 43 L C -0.500 176.370 176.870 0.001 0.000 1.023 43 L CA -1.111 53.733 54.840 0.007 0.000 0.811 43 L CB 1.796 43.845 42.059 -0.017 0.000 1.249 43 L HN 0.514 nan 8.230 nan 0.000 0.431 44 I N 2.569 123.173 120.570 0.058 0.000 2.608 44 I HA 0.463 4.633 4.170 0.001 0.000 0.295 44 I C -1.022 175.207 176.117 0.186 0.000 1.049 44 I CA -0.502 60.844 61.300 0.076 0.000 1.063 44 I CB 2.019 40.070 38.000 0.085 0.000 1.248 44 I HN 0.385 nan 8.210 nan 0.000 0.424 45 F N 4.465 124.392 119.950 -0.038 0.000 2.588 45 F HA 0.642 5.169 4.527 0.000 0.000 0.318 45 F C 0.541 176.348 175.800 0.011 0.000 1.155 45 F CA -0.448 57.549 58.000 -0.004 0.000 0.967 45 F CB 1.758 40.721 39.000 -0.062 0.000 1.236 45 F HN 0.731 nan 8.300 nan 0.000 0.455 46 A N 3.765 126.157 122.820 -0.714 0.000 2.748 46 A HA 0.139 4.459 4.320 0.001 0.000 0.297 46 A C 1.692 179.137 177.584 -0.232 0.000 1.508 46 A CA 1.634 53.331 52.037 -0.566 0.000 0.799 46 A CB -2.215 16.310 19.000 -0.792 0.000 1.011 46 A HN 2.788 nan 8.150 nan 0.000 0.500 47 G N -2.061 106.659 108.800 -0.133 0.000 2.155 47 G HA2 -0.292 3.669 3.960 0.001 0.000 0.257 47 G HA3 -0.292 3.669 3.960 0.001 0.000 0.257 47 G C 0.010 174.886 174.900 -0.040 0.000 0.983 47 G CA 1.116 46.173 45.100 -0.072 0.000 0.676 47 G HN 1.223 nan 8.290 nan 0.000 0.528 48 K N 0.182 120.561 120.400 -0.035 0.000 2.206 48 K HA 0.447 4.767 4.320 0.001 0.000 0.264 48 K C 0.159 176.726 176.600 -0.055 0.000 0.967 48 K CA -0.618 55.661 56.287 -0.014 0.000 0.844 48 K CB 1.709 34.228 32.500 0.031 0.000 1.099 48 K HN 0.261 nan 8.250 nan 0.000 0.441 49 Q N 4.056 123.833 119.800 -0.038 0.000 2.296 49 Q HA 0.156 4.496 4.340 0.001 0.000 0.263 49 Q C -0.920 175.008 176.000 -0.120 0.000 1.026 49 Q CA -0.334 55.440 55.803 -0.050 0.000 0.912 49 Q CB 0.452 29.186 28.738 -0.006 0.000 1.198 49 Q HN 0.483 nan 8.270 nan 0.000 0.407 50 L N 4.125 125.224 121.223 -0.207 0.000 2.290 50 L HA 0.300 4.640 4.340 0.001 0.000 0.284 50 L C 0.116 176.962 176.870 -0.040 0.000 1.078 50 L CA -0.604 54.029 54.840 -0.346 0.000 0.815 50 L CB 0.738 42.549 42.059 -0.414 0.000 1.162 50 L HN 0.524 nan 8.230 nan 0.000 0.435 51 E N 1.938 122.228 120.200 0.149 0.000 2.249 51 E HA 0.081 4.432 4.350 0.001 0.000 0.280 51 E C 0.208 176.892 176.600 0.139 0.000 1.016 51 E CA -0.475 56.013 56.400 0.147 0.000 0.830 51 E CB 1.432 31.233 29.700 0.168 0.000 1.081 51 E HN 0.443 nan 8.360 nan 0.000 0.395 52 D N 2.446 122.893 120.400 0.079 0.000 2.170 52 D HA -0.174 4.467 4.640 0.001 0.000 0.193 52 D C 1.576 177.913 176.300 0.060 0.000 1.004 52 D CA 1.843 55.878 54.000 0.059 0.000 0.860 52 D CB -0.100 40.722 40.800 0.037 0.000 0.931 52 D HN 0.692 nan 8.370 nan 0.000 0.448 53 G N -0.298 108.537 108.800 0.058 0.000 2.813 53 G HA2 -0.088 3.872 3.960 0.001 0.000 0.209 53 G HA3 -0.088 3.872 3.960 0.001 0.000 0.209 53 G C 0.850 175.768 174.900 0.030 0.000 1.150 53 G CA -0.113 45.009 45.100 0.037 0.000 0.785 53 G HN 0.018 nan 8.290 nan 0.000 0.535 54 R N 0.435 120.974 120.500 0.064 0.000 2.549 54 R HA 0.446 4.786 4.340 0.001 0.000 0.267 54 R C 0.504 176.828 176.300 0.040 0.000 1.045 54 R CA -0.176 55.926 56.100 0.004 0.000 1.115 54 R CB 0.727 30.978 30.300 -0.082 0.000 1.121 54 R HN 0.220 nan 8.270 nan 0.000 0.543 55 T N -2.418 112.114 114.554 -0.036 0.000 2.912 55 T HA 0.330 4.680 4.350 0.001 0.000 0.280 55 T C 1.774 176.500 174.700 0.044 0.000 0.989 55 T CA -0.848 61.253 62.100 0.001 0.000 0.995 55 T CB 0.730 69.579 68.868 -0.033 0.000 1.077 55 T HN 0.414 nan 8.240 nan 0.000 0.531 56 L N 0.832 122.075 121.223 0.033 0.000 2.083 56 L HA -0.071 4.270 4.340 0.001 0.000 0.209 56 L C 3.136 180.004 176.870 -0.003 0.000 1.083 56 L CA 1.531 56.383 54.840 0.020 0.000 0.752 56 L CB -0.793 41.233 42.059 -0.055 0.000 0.899 56 L HN 0.894 nan 8.230 nan 0.000 0.433 57 S N -0.163 115.520 115.700 -0.029 0.000 2.382 57 S HA -0.208 4.262 4.470 0.001 0.000 0.228 57 S C 1.613 176.182 174.600 -0.052 0.000 1.027 57 S CA 1.558 59.737 58.200 -0.036 0.000 0.991 57 S CB -0.231 62.946 63.200 -0.039 0.000 0.823 57 S HN 0.397 nan 8.310 nan 0.000 0.469 58 D N -0.078 120.252 120.400 -0.118 0.000 2.221 58 D HA -0.074 4.566 4.640 0.001 0.000 0.204 58 D C 0.787 176.915 176.300 -0.286 0.000 0.982 58 D CA 1.137 54.989 54.000 -0.247 0.000 0.857 58 D CB -0.241 40.312 40.800 -0.411 0.000 0.934 58 D HN 0.642 nan 8.370 nan 0.000 0.475 59 Y N -0.171 120.136 120.300 0.013 0.000 2.524 59 Y HA 0.152 4.702 4.550 0.001 0.000 0.266 59 Y C 0.601 176.563 175.900 0.103 0.000 1.180 59 Y CA -0.326 57.815 58.100 0.069 0.000 1.244 59 Y CB -0.171 38.329 38.460 0.067 0.000 1.125 59 Y HN -0.101 nan 8.280 nan 0.000 0.524 60 N N 1.101 119.887 118.700 0.144 0.000 2.735 60 N HA -0.226 4.514 4.740 0.001 0.000 0.248 60 N C -0.786 174.769 175.510 0.076 0.000 1.083 60 N CA -0.197 52.929 53.050 0.126 0.000 0.703 60 N CB -0.850 37.750 38.487 0.189 0.000 1.005 60 N HN 0.296 nan 8.380 nan 0.000 0.550 61 I N 1.648 122.142 120.570 -0.126 0.000 2.379 61 I HA 0.092 4.263 4.170 0.001 0.000 0.290 61 I C 0.741 176.746 176.117 -0.187 0.000 1.063 61 I CA -0.101 60.940 61.300 -0.432 0.000 1.351 61 I CB 1.042 38.708 38.000 -0.557 0.000 1.410 61 I HN 0.176 nan 8.210 nan 0.000 0.505 62 Q N 5.689 125.423 119.800 -0.110 0.000 2.286 62 Q HA 0.452 4.792 4.340 0.001 0.000 0.250 62 Q C -0.380 175.588 176.000 -0.054 0.000 1.021 62 Q CA -1.008 54.769 55.803 -0.043 0.000 0.930 62 Q CB 1.005 29.757 28.738 0.023 0.000 1.266 62 Q HN 0.413 nan 8.270 nan 0.000 0.491 63 K N 1.770 122.150 120.400 -0.034 0.000 2.489 63 K HA -0.051 4.270 4.320 0.001 0.000 0.278 63 K C -0.080 176.516 176.600 -0.007 0.000 1.000 63 K CA 0.313 56.573 56.287 -0.046 0.000 1.012 63 K CB 0.315 32.798 32.500 -0.027 0.000 0.903 63 K HN 0.434 nan 8.250 nan 0.000 0.485 64 E N -0.772 119.397 120.200 -0.052 0.000 3.801 64 E HA -0.171 4.180 4.350 0.001 0.000 0.319 64 E C -0.637 176.105 176.600 0.236 0.000 0.784 64 E CA 0.778 57.242 56.400 0.107 0.000 1.183 64 E CB -1.697 28.140 29.700 0.228 0.000 1.601 64 E HN 0.584 nan 8.360 nan 0.000 0.441 65 S N 0.470 116.225 115.700 0.091 0.000 2.584 65 S HA 0.333 4.804 4.470 0.001 0.000 0.270 65 S C 0.431 175.151 174.600 0.200 0.000 1.346 65 S CA 0.173 58.465 58.200 0.153 0.000 1.018 65 S CB 1.138 64.323 63.200 -0.024 0.000 0.899 65 S HN 0.153 nan 8.310 nan 0.000 0.542 66 T N 3.051 117.759 114.554 0.257 0.000 2.792 66 T HA 0.518 4.868 4.350 0.001 0.000 0.280 66 T C -0.779 173.960 174.700 0.066 0.000 0.990 66 T CA -0.486 61.708 62.100 0.156 0.000 0.960 66 T CB 0.569 69.482 68.868 0.076 0.000 0.939 66 T HN 0.165 nan 8.240 nan 0.000 0.439 67 L N 3.358 124.550 121.223 -0.052 0.000 2.334 67 L HA 0.476 4.816 4.340 0.001 0.000 0.272 67 L C 0.205 176.916 176.870 -0.264 0.000 1.020 67 L CA -0.637 54.168 54.840 -0.057 0.000 0.812 67 L CB 1.035 43.075 42.059 -0.032 0.000 1.264 67 L HN 0.593 nan 8.230 nan 0.000 0.439 68 H N 2.561 121.683 119.070 0.086 0.000 2.481 68 H HA 0.390 4.947 4.556 0.000 0.000 0.333 68 H C -0.933 174.413 175.328 0.031 0.000 1.066 68 H CA -0.800 55.279 56.048 0.051 0.000 1.209 68 H CB 2.184 31.968 29.762 0.037 0.000 1.445 68 H HN 0.302 nan 8.280 nan 0.000 0.488 69 L N 5.267 126.560 121.223 0.117 0.000 2.276 69 L HA 0.336 4.676 4.340 0.001 0.000 0.286 69 L C -0.311 176.602 176.870 0.072 0.000 1.061 69 L CA -0.407 54.475 54.840 0.071 0.000 0.807 69 L CB 0.612 42.698 42.059 0.045 0.000 1.177 69 L HN 0.425 nan 8.230 nan 0.000 0.429 70 V N 2.946 122.890 119.914 0.050 0.000 3.102 70 V HA 0.591 4.711 4.120 0.001 0.000 0.312 70 V C -0.629 175.479 176.094 0.023 0.000 1.135 70 V CA -1.242 61.079 62.300 0.035 0.000 1.022 70 V CB 1.708 33.548 31.823 0.028 0.000 1.056 70 V HN 0.776 nan 8.190 nan 0.000 0.436 71 L N 2.360 123.593 121.223 0.017 0.000 2.367 71 L HA 0.510 4.851 4.340 0.001 0.000 0.275 71 L C 0.377 177.253 176.870 0.010 0.000 1.129 71 L CA 0.183 55.031 54.840 0.013 0.000 0.839 71 L CB 0.614 42.679 42.059 0.010 0.000 1.133 71 L HN 0.944 nan 8.230 nan 0.000 0.453 72 R N 5.598 126.104 120.500 0.010 0.000 2.215 72 R HA 0.458 4.798 4.340 0.001 0.000 0.337 72 R C -0.782 175.522 176.300 0.008 0.000 1.010 72 R CA -0.581 55.524 56.100 0.009 0.000 0.871 72 R CB 0.355 30.660 30.300 0.010 0.000 1.134 72 R HN 0.769 nan 8.270 nan 0.000 0.477 73 L N 0.000 121.227 121.223 0.006 0.000 2.949 73 L HA 0.000 4.340 4.340 0.001 0.000 0.249 73 L CA 0.000 54.843 54.840 0.006 0.000 0.813 73 L CB 0.000 42.062 42.059 0.005 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502