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 2fcn_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEXIPPDQ 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 L HA 0.000 nan 4.340 nan 0.000 0.000 1 L C 0.000 176.817 176.870 -0.089 0.000 0.000 1 L CA 0.000 54.805 54.840 -0.058 0.000 0.000 1 L CB 0.000 42.028 42.059 -0.052 0.000 0.000 2 Q N 4.676 124.403 119.800 -0.121 0.000 2.307 2 Q HA 0.835 5.175 4.340 -0.000 0.000 0.262 2 Q C -0.931 174.890 176.000 -0.297 0.000 0.961 2 Q CA -0.624 55.057 55.803 -0.203 0.000 0.882 2 Q CB 1.711 30.325 28.738 -0.206 0.000 1.264 2 Q HN 0.695 nan 8.270 nan 0.000 0.446 3 I N -0.772 119.594 120.570 -0.340 0.000 3.264 3 I HA 0.674 4.844 4.170 -0.000 0.000 0.309 3 I C -1.341 174.485 176.117 -0.485 0.000 1.099 3 I CA -1.328 59.778 61.300 -0.324 0.000 0.989 3 I CB 1.849 39.771 38.000 -0.130 0.000 1.250 3 I HN 0.468 nan 8.210 nan 0.000 0.478 4 F N 1.286 121.245 119.950 0.015 0.000 2.520 4 F HA 0.655 5.182 4.527 -0.000 0.000 0.322 4 F C -0.507 175.300 175.800 0.011 0.000 1.103 4 F CA -0.937 57.069 58.000 0.011 0.000 0.926 4 F CB 2.295 41.304 39.000 0.016 0.000 1.154 4 F HN 0.078 nan 8.300 nan 0.000 0.453 5 V N 2.843 122.858 119.914 0.169 0.000 2.407 5 V HA 0.289 4.409 4.120 -0.000 0.000 0.291 5 V C -0.279 175.838 176.094 0.039 0.000 1.018 5 V CA -1.233 61.118 62.300 0.085 0.000 0.842 5 V CB 1.550 33.400 31.823 0.044 0.000 0.996 5 V HN 0.638 nan 8.190 nan 0.000 0.426 6 K N 3.959 124.333 120.400 -0.043 0.000 2.338 6 K HA 0.315 4.635 4.320 -0.000 0.000 0.290 6 K C 0.670 177.221 176.600 -0.081 0.000 1.069 6 K CA -0.183 56.024 56.287 -0.133 0.000 0.941 6 K CB 0.548 32.811 32.500 -0.394 0.000 1.023 6 K HN 0.929 nan 8.250 nan 0.000 0.477 7 T N 0.708 115.237 114.554 -0.042 0.000 2.771 7 T HA 0.150 4.500 4.350 -0.000 0.000 0.290 7 T C 1.475 176.163 174.700 -0.019 0.000 1.005 7 T CA -0.639 61.450 62.100 -0.019 0.000 0.944 7 T CB 0.464 69.328 68.868 -0.007 0.000 1.147 7 T HN 0.552 nan 8.240 nan 0.000 0.534 8 L N 0.554 121.773 121.223 -0.007 0.000 2.376 8 L HA 0.038 4.377 4.340 -0.000 0.000 0.219 8 L C 2.912 179.778 176.870 -0.006 0.000 1.133 8 L CA 1.218 56.056 54.840 -0.003 0.000 0.816 8 L CB -0.903 41.158 42.059 0.002 0.000 0.933 8 L HN 0.969 nan 8.230 nan 0.000 0.449 9 T N -3.941 110.608 114.554 -0.009 0.000 3.118 9 T HA 0.163 4.512 4.350 -0.000 0.000 0.260 9 T C 1.614 176.304 174.700 -0.017 0.000 1.139 9 T CA 0.623 62.717 62.100 -0.010 0.000 1.085 9 T CB 0.378 69.241 68.868 -0.008 0.000 0.934 9 T HN 0.479 nan 8.240 nan 0.000 0.518 10 G N 1.597 110.381 108.800 -0.027 0.000 2.284 10 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.247 10 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.247 10 G C 0.136 175.007 174.900 -0.048 0.000 1.012 10 G CA 0.258 45.333 45.100 -0.042 0.000 0.618 10 G HN 0.879 nan 8.290 nan 0.000 0.521 11 K N 1.411 121.792 120.400 -0.032 0.000 2.559 11 K HA 0.268 4.588 4.320 -0.000 0.000 0.279 11 K C -0.473 176.109 176.600 -0.029 0.000 0.967 11 K CA 1.198 57.469 56.287 -0.026 0.000 1.000 11 K CB 0.016 32.509 32.500 -0.011 0.000 0.890 11 K HN 0.148 nan 8.250 nan 0.000 0.501 12 T N 5.099 119.641 114.554 -0.020 0.000 2.797 12 T HA 0.404 4.754 4.350 -0.000 0.000 0.279 12 T C -0.049 174.694 174.700 0.070 0.000 0.991 12 T CA -0.744 61.359 62.100 0.004 0.000 0.979 12 T CB 0.421 69.260 68.868 -0.050 0.000 0.943 12 T HN 0.563 nan 8.240 nan 0.000 0.444 13 I N 0.018 120.651 120.570 0.105 0.000 3.076 13 I HA 0.764 4.934 4.170 -0.000 0.000 0.313 13 I C -0.283 175.949 176.117 0.192 0.000 1.053 13 I CA -0.907 60.463 61.300 0.116 0.000 1.048 13 I CB 1.794 39.825 38.000 0.053 0.000 1.264 13 I HN 0.318 nan 8.210 nan 0.000 0.498 14 T N 3.698 118.303 114.554 0.086 0.000 2.797 14 T HA 0.627 4.977 4.350 -0.000 0.000 0.279 14 T C -0.535 174.098 174.700 -0.111 0.000 0.991 14 T CA -0.340 61.704 62.100 -0.093 0.000 0.979 14 T CB 1.411 70.212 68.868 -0.111 0.000 0.943 14 T HN 0.218 nan 8.240 nan 0.000 0.444 15 L N 2.757 123.883 121.223 -0.161 0.000 2.334 15 L HA 0.610 4.950 4.340 -0.000 0.000 0.273 15 L C 0.097 176.888 176.870 -0.132 0.000 1.013 15 L CA -0.850 53.923 54.840 -0.111 0.000 0.816 15 L CB 1.604 43.614 42.059 -0.082 0.000 1.278 15 L HN 0.567 nan 8.230 nan 0.000 0.431 16 E N 1.905 122.050 120.200 -0.092 0.000 2.156 16 E HA 0.624 4.974 4.350 -0.000 0.000 0.279 16 E C -1.158 175.403 176.600 -0.066 0.000 0.965 16 E CA -0.432 55.918 56.400 -0.083 0.000 0.789 16 E CB 1.091 30.754 29.700 -0.062 0.000 1.098 16 E HN 0.379 nan 8.360 nan 0.000 0.397 17 V N 0.378 120.252 119.914 -0.067 0.000 3.181 17 V HA 0.649 4.768 4.120 -0.000 0.000 0.308 17 V C -0.539 175.528 176.094 -0.045 0.000 1.214 17 V CA -1.037 61.231 62.300 -0.054 0.000 1.053 17 V CB 1.928 33.714 31.823 -0.061 0.000 1.069 17 V HN 0.662 nan 8.190 nan 0.000 0.441 18 E N 2.122 122.301 120.200 -0.035 0.000 2.191 18 E HA 0.482 4.832 4.350 -0.000 0.000 0.274 18 E C -1.957 174.627 176.600 -0.028 0.000 0.948 18 E CA -2.136 54.247 56.400 -0.029 0.000 0.802 18 E CB 2.428 32.115 29.700 -0.021 0.000 1.137 18 E HN 0.647 nan 8.360 nan 0.000 0.397 19 P HA -0.133 nan 4.420 nan 0.000 0.219 19 P C 0.409 177.699 177.300 -0.018 0.000 1.146 19 P CA 1.182 64.267 63.100 -0.024 0.000 0.808 19 P CB 0.349 32.037 31.700 -0.020 0.000 0.779 20 S N -1.275 114.416 115.700 -0.015 0.000 2.557 20 S HA 0.073 4.542 4.470 -0.000 0.000 0.223 20 S C 0.540 175.137 174.600 -0.006 0.000 0.969 20 S CA -0.344 57.849 58.200 -0.011 0.000 0.927 20 S CB -0.422 62.771 63.200 -0.012 0.000 0.806 20 S HN 0.149 nan 8.310 nan 0.000 0.489 21 D N 4.117 124.511 120.400 -0.009 0.000 2.525 21 D HA 0.032 4.671 4.640 -0.000 0.000 0.235 21 D C 0.804 177.107 176.300 0.006 0.000 1.137 21 D CA 0.749 54.745 54.000 -0.007 0.000 0.868 21 D CB 0.873 41.663 40.800 -0.016 0.000 1.180 21 D HN 0.340 nan 8.370 nan 0.000 0.465 22 T N -0.237 114.324 114.554 0.011 0.000 2.813 22 T HA 0.110 4.460 4.350 -0.000 0.000 0.297 22 T C 1.876 176.591 174.700 0.025 0.000 1.036 22 T CA -0.927 61.190 62.100 0.028 0.000 1.044 22 T CB 0.836 69.718 68.868 0.023 0.000 0.993 22 T HN 0.147 nan 8.240 nan 0.000 0.535 23 I N 0.356 120.952 120.570 0.043 0.000 2.315 23 I HA -0.064 4.106 4.170 -0.000 0.000 0.248 23 I C 2.577 178.698 176.117 0.007 0.000 1.117 23 I CA 1.314 62.623 61.300 0.015 0.000 1.404 23 I CB -1.605 36.408 38.000 0.022 0.000 1.071 23 I HN 0.822 nan 8.210 nan 0.000 0.419 24 E N 1.667 121.877 120.200 0.016 0.000 2.097 24 E HA -0.237 4.112 4.350 -0.000 0.000 0.196 24 E C 1.908 178.510 176.600 0.003 0.000 1.000 24 E CA 1.641 58.047 56.400 0.009 0.000 0.804 24 E CB -0.109 29.598 29.700 0.012 0.000 0.740 24 E HN 0.352 nan 8.360 nan 0.000 0.454 25 N N -0.547 118.154 118.700 0.001 0.000 2.120 25 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 25 N C 1.728 177.232 175.510 -0.010 0.000 1.024 25 N CA 1.320 54.367 53.050 -0.005 0.000 0.852 25 N CB -0.313 38.171 38.487 -0.006 0.000 1.003 25 N HN 0.087 nan 8.380 nan 0.000 0.424 26 V N 1.290 121.196 119.914 -0.013 0.000 2.515 26 V HA -0.158 3.961 4.120 -0.000 0.000 0.250 26 V C 2.057 178.141 176.094 -0.015 0.000 1.058 26 V CA 1.356 63.644 62.300 -0.021 0.000 1.064 26 V CB -0.315 31.490 31.823 -0.030 0.000 0.675 26 V HN 0.308 nan 8.190 nan 0.000 0.461 27 K N 0.248 120.642 120.400 -0.010 0.000 2.097 27 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 27 K C 2.354 178.951 176.600 -0.005 0.000 1.050 27 K CA 1.274 57.557 56.287 -0.006 0.000 0.938 27 K CB -0.374 32.124 32.500 -0.003 0.000 0.718 27 K HN 0.462 nan 8.250 nan 0.000 0.442 28 A N 2.308 125.125 122.820 -0.005 0.000 1.865 28 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 28 A C 1.903 179.482 177.584 -0.007 0.000 1.191 28 A CA 1.794 53.828 52.037 -0.005 0.000 0.623 28 A CB -0.403 18.594 19.000 -0.005 0.000 0.826 28 A HN 0.221 nan 8.150 nan 0.000 0.444 29 K N -0.562 119.832 120.400 -0.011 0.000 2.103 29 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 29 K C 1.793 178.387 176.600 -0.010 0.000 1.048 29 K CA 1.521 57.800 56.287 -0.013 0.000 0.930 29 K CB -0.404 32.084 32.500 -0.021 0.000 0.716 29 K HN 0.546 nan 8.250 nan 0.000 0.444 30 I N 1.359 121.924 120.570 -0.008 0.000 2.226 30 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 30 I C 2.903 179.019 176.117 -0.002 0.000 1.100 30 I CA 1.217 62.514 61.300 -0.004 0.000 1.374 30 I CB -0.226 37.773 38.000 -0.001 0.000 1.057 30 I HN 0.289 nan 8.210 nan 0.000 0.413 31 Q N 1.114 120.912 119.800 -0.002 0.000 1.993 31 Q HA -0.264 4.076 4.340 -0.000 0.000 0.202 31 Q C 1.730 177.729 176.000 -0.002 0.000 0.984 31 Q CA 2.267 58.069 55.803 -0.001 0.000 0.837 31 Q CB -0.045 28.692 28.738 -0.001 0.000 0.902 31 Q HN 0.391 nan 8.270 nan 0.000 0.423 32 D N 0.607 121.005 120.400 -0.003 0.000 2.230 32 D HA -0.232 4.408 4.640 -0.000 0.000 0.189 32 D C 1.789 178.087 176.300 -0.003 0.000 1.006 32 D CA 1.932 55.930 54.000 -0.004 0.000 0.853 32 D CB -0.254 40.542 40.800 -0.006 0.000 0.959 32 D HN 0.143 nan 8.370 nan 0.000 0.449 33 K N 0.101 120.499 120.400 -0.003 0.000 2.211 33 K HA -0.044 4.275 4.320 -0.000 0.000 0.203 33 K C 0.492 177.092 176.600 0.001 0.000 1.050 33 K CA 0.899 57.186 56.287 -0.001 0.000 0.945 33 K CB 0.344 32.843 32.500 -0.000 0.000 0.732 33 K HN 0.109 nan 8.250 nan 0.000 0.451 37 P HA 0.091 nan 4.420 nan 0.000 0.264 37 P C -2.072 175.230 177.300 0.003 0.000 1.183 37 P CA -0.789 62.313 63.100 0.002 0.000 0.763 37 P CB 0.141 31.843 31.700 0.003 0.000 0.807 38 P HA -0.239 nan 4.420 nan 0.000 0.218 38 P C 0.834 178.137 177.300 0.005 0.000 1.150 38 P CA 1.585 64.687 63.100 0.003 0.000 0.841 38 P CB -0.050 31.652 31.700 0.003 0.000 0.784 39 D N -1.091 119.312 120.400 0.005 0.000 2.218 39 D HA -0.128 4.511 4.640 -0.000 0.000 0.204 39 D C 1.565 177.868 176.300 0.006 0.000 0.976 39 D CA 1.000 55.003 54.000 0.006 0.000 0.853 39 D CB -0.415 40.389 40.800 0.005 0.000 0.939 39 D HN 0.395 nan 8.370 nan 0.000 0.481 40 Q N -0.115 119.688 119.800 0.006 0.000 2.280 40 Q HA 0.136 4.476 4.340 -0.000 0.000 0.202 40 Q C 0.052 176.056 176.000 0.007 0.000 0.903 40 Q CA 0.058 55.865 55.803 0.006 0.000 0.948 40 Q CB 0.542 29.284 28.738 0.005 0.000 1.058 40 Q HN 0.319 nan 8.270 nan 0.000 0.493 41 Q N 1.376 121.180 119.800 0.007 0.000 2.271 41 Q HA 0.464 4.803 4.340 -0.000 0.000 0.258 41 Q C -0.744 175.260 176.000 0.008 0.000 0.936 41 Q CA -0.399 55.409 55.803 0.008 0.000 0.909 41 Q CB 1.893 30.634 28.738 0.005 0.000 1.253 41 Q HN 0.043 nan 8.270 nan 0.000 0.440 42 R N 3.276 123.782 120.500 0.011 0.000 2.502 42 R HA 0.464 4.804 4.340 -0.000 0.000 0.300 42 R C -1.771 174.537 176.300 0.013 0.000 0.984 42 R CA -0.382 55.724 56.100 0.010 0.000 0.882 42 R CB 0.830 31.138 30.300 0.012 0.000 1.180 42 R HN 0.568 nan 8.270 nan 0.000 0.444 43 L N 5.740 126.963 121.223 0.001 0.000 2.313 43 L HA 0.538 4.878 4.340 -0.000 0.000 0.283 43 L C -0.579 176.290 176.870 -0.003 0.000 1.013 43 L CA -0.999 53.843 54.840 0.005 0.000 0.816 43 L CB 1.727 43.772 42.059 -0.024 0.000 1.236 43 L HN 0.534 nan 8.230 nan 0.000 0.419 44 I N 3.502 124.098 120.570 0.043 0.000 2.474 44 I HA 0.418 4.588 4.170 -0.000 0.000 0.294 44 I C -0.747 175.426 176.117 0.094 0.000 1.005 44 I CA -0.545 60.771 61.300 0.026 0.000 1.113 44 I CB 1.678 39.674 38.000 -0.006 0.000 1.289 44 I HN 0.358 nan 8.210 nan 0.000 0.436 45 F N 5.031 124.916 119.950 -0.108 0.000 2.562 45 F HA 0.647 5.173 4.527 -0.000 0.000 0.319 45 F C 0.617 176.377 175.800 -0.068 0.000 1.154 45 F CA -0.674 57.279 58.000 -0.077 0.000 0.931 45 F CB 1.661 40.602 39.000 -0.099 0.000 1.198 45 F HN 0.729 nan 8.300 nan 0.000 0.444 46 A N 3.920 126.253 122.820 -0.812 0.000 2.704 46 A HA 0.118 4.438 4.320 -0.000 0.000 0.299 46 A C 1.605 178.995 177.584 -0.323 0.000 1.507 46 A CA 1.603 53.263 52.037 -0.628 0.000 0.776 46 A CB -2.238 16.276 19.000 -0.810 0.000 1.027 46 A HN 2.766 nan 8.150 nan 0.000 0.475 47 G N -1.980 106.665 108.800 -0.258 0.000 2.198 47 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.260 47 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.260 47 G C -0.055 174.793 174.900 -0.087 0.000 1.025 47 G CA 1.111 46.115 45.100 -0.161 0.000 0.769 47 G HN 1.188 nan 8.290 nan 0.000 0.507 48 K N -0.097 120.270 120.400 -0.056 0.000 2.244 48 K HA 0.450 4.770 4.320 -0.000 0.000 0.260 48 K C 0.292 176.888 176.600 -0.006 0.000 0.951 48 K CA -0.629 55.663 56.287 0.008 0.000 0.826 48 K CB 1.614 34.167 32.500 0.088 0.000 1.108 48 K HN 0.262 nan 8.250 nan 0.000 0.433 49 Q N 4.096 123.898 119.800 0.005 0.000 2.296 49 Q HA 0.139 4.479 4.340 -0.000 0.000 0.263 49 Q C -0.916 175.068 176.000 -0.026 0.000 1.026 49 Q CA -0.233 55.566 55.803 -0.008 0.000 0.912 49 Q CB 0.403 29.148 28.738 0.011 0.000 1.198 49 Q HN 0.478 nan 8.270 nan 0.000 0.407 50 L N 3.794 124.943 121.223 -0.124 0.000 2.326 50 L HA 0.306 4.646 4.340 -0.000 0.000 0.278 50 L C 0.142 176.996 176.870 -0.027 0.000 1.092 50 L CA -0.679 54.004 54.840 -0.262 0.000 0.810 50 L CB 0.912 42.687 42.059 -0.475 0.000 1.153 50 L HN 0.557 nan 8.230 nan 0.000 0.439 51 E N 1.588 121.878 120.200 0.150 0.000 2.216 51 E HA 0.105 4.454 4.350 -0.000 0.000 0.279 51 E C 0.005 176.675 176.600 0.117 0.000 0.997 51 E CA -0.494 55.987 56.400 0.135 0.000 0.817 51 E CB 1.492 31.287 29.700 0.158 0.000 1.096 51 E HN 0.432 nan 8.360 nan 0.000 0.393 52 D N 2.292 122.731 120.400 0.066 0.000 2.123 52 D HA -0.119 4.520 4.640 -0.000 0.000 0.196 52 D C 1.625 177.958 176.300 0.055 0.000 0.992 52 D CA 1.582 55.611 54.000 0.048 0.000 0.833 52 D CB -0.053 40.765 40.800 0.030 0.000 0.954 52 D HN 0.683 nan 8.370 nan 0.000 0.455 53 G N -0.340 108.493 108.800 0.054 0.000 2.712 53 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.212 53 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.212 53 G C 0.983 175.911 174.900 0.047 0.000 1.142 53 G CA -0.165 44.959 45.100 0.041 0.000 0.789 53 G HN 0.106 nan 8.290 nan 0.000 0.535 54 R N 0.036 120.587 120.500 0.084 0.000 2.583 54 R HA 0.520 4.860 4.340 -0.000 0.000 0.268 54 R C 0.540 176.908 176.300 0.113 0.000 1.101 54 R CA 0.156 56.298 56.100 0.070 0.000 1.180 54 R CB 0.666 30.997 30.300 0.053 0.000 1.128 54 R HN 0.193 nan 8.270 nan 0.000 0.568 55 T N -1.819 112.769 114.554 0.057 0.000 2.950 55 T HA 0.291 4.641 4.350 -0.000 0.000 0.288 55 T C 1.453 176.233 174.700 0.133 0.000 1.035 55 T CA -0.934 61.207 62.100 0.069 0.000 1.028 55 T CB 0.846 69.718 68.868 0.008 0.000 1.109 55 T HN 0.404 nan 8.240 nan 0.000 0.514 56 L N 0.774 122.046 121.223 0.082 0.000 2.043 56 L HA -0.153 4.186 4.340 -0.000 0.000 0.212 56 L C 2.987 179.872 176.870 0.025 0.000 1.075 56 L CA 1.501 56.366 54.840 0.041 0.000 0.752 56 L CB -0.888 41.149 42.059 -0.036 0.000 0.891 56 L HN 0.741 nan 8.230 nan 0.000 0.432 57 S N -0.467 115.232 115.700 -0.002 0.000 2.383 57 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 57 S C 1.474 176.047 174.600 -0.044 0.000 1.026 57 S CA 1.230 59.419 58.200 -0.019 0.000 0.981 57 S CB -0.285 62.901 63.200 -0.024 0.000 0.818 57 S HN 0.465 nan 8.310 nan 0.000 0.472 58 D N 0.445 120.781 120.400 -0.106 0.000 2.218 58 D HA -0.089 4.550 4.640 -0.000 0.000 0.204 58 D C 0.717 176.826 176.300 -0.319 0.000 0.976 58 D CA 1.089 54.934 54.000 -0.258 0.000 0.853 58 D CB -0.227 40.305 40.800 -0.446 0.000 0.939 58 D HN 0.550 nan 8.370 nan 0.000 0.481 59 Y N -0.071 120.217 120.300 -0.020 0.000 2.493 59 Y HA 0.101 4.651 4.550 -0.000 0.000 0.275 59 Y C 0.626 176.540 175.900 0.023 0.000 1.183 59 Y CA -0.540 57.569 58.100 0.015 0.000 1.258 59 Y CB -0.147 38.286 38.460 -0.046 0.000 1.108 59 Y HN -0.201 nan 8.280 nan 0.000 0.521 60 N N 1.271 120.029 118.700 0.096 0.000 2.710 60 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 60 N C -0.771 174.753 175.510 0.023 0.000 1.059 60 N CA 0.378 53.475 53.050 0.078 0.000 0.720 60 N CB -1.335 37.229 38.487 0.129 0.000 0.983 60 N HN 0.442 nan 8.380 nan 0.000 0.544 61 I N 0.979 121.468 120.570 -0.135 0.000 2.452 61 I HA 0.044 4.214 4.170 -0.000 0.000 0.287 61 I C 1.202 177.253 176.117 -0.110 0.000 1.079 61 I CA -0.009 61.101 61.300 -0.317 0.000 1.387 61 I CB 0.541 38.239 38.000 -0.504 0.000 1.404 61 I HN 0.308 nan 8.210 nan 0.000 0.522 62 Q N 6.563 126.343 119.800 -0.034 0.000 3.156 62 Q HA 0.482 4.821 4.340 -0.000 0.000 0.301 62 Q C -0.868 175.136 176.000 0.006 0.000 1.026 62 Q CA -1.292 54.508 55.803 -0.005 0.000 0.827 62 Q CB 0.806 29.559 28.738 0.025 0.000 1.490 62 Q HN 0.489 nan 8.270 nan 0.000 0.492 63 K N -0.061 120.347 120.400 0.012 0.000 2.414 63 K HA 0.041 4.361 4.320 -0.000 0.000 0.272 63 K C -0.548 176.095 176.600 0.073 0.000 0.993 63 K CA 0.463 56.755 56.287 0.009 0.000 0.964 63 K CB 0.376 32.880 32.500 0.006 0.000 0.925 63 K HN 0.776 nan 8.250 nan 0.000 0.487 64 E N -0.697 119.562 120.200 0.097 0.000 3.547 64 E HA -0.218 4.132 4.350 -0.000 0.000 0.300 64 E C -0.820 175.988 176.600 0.347 0.000 0.857 64 E CA 0.893 57.487 56.400 0.324 0.000 1.039 64 E CB -1.262 28.614 29.700 0.294 0.000 1.524 64 E HN 0.701 nan 8.360 nan 0.000 0.457 65 S N 0.895 116.733 115.700 0.230 0.000 2.562 65 S HA 0.186 4.656 4.470 -0.000 0.000 0.281 65 S C 0.241 175.044 174.600 0.340 0.000 1.333 65 S CA 0.122 58.495 58.200 0.289 0.000 1.052 65 S CB 1.155 64.459 63.200 0.174 0.000 0.884 65 S HN 0.138 nan 8.310 nan 0.000 0.506 66 T N 4.108 118.891 114.554 0.382 0.000 2.771 66 T HA 0.463 4.813 4.350 -0.000 0.000 0.281 66 T C -0.236 174.701 174.700 0.394 0.000 0.982 66 T CA -0.510 61.797 62.100 0.345 0.000 0.978 66 T CB 0.338 69.355 68.868 0.249 0.000 0.930 66 T HN 0.344 nan 8.240 nan 0.000 0.447 67 L N 3.616 125.012 121.223 0.289 0.000 2.295 67 L HA 0.435 4.775 4.340 -0.000 0.000 0.285 67 L C 0.470 177.497 176.870 0.262 0.000 1.035 67 L CA -0.928 54.079 54.840 0.279 0.000 0.806 67 L CB 0.948 43.082 42.059 0.125 0.000 1.214 67 L HN 0.595 nan 8.230 nan 0.000 0.426 68 H N 3.547 122.662 119.070 0.075 0.000 2.562 68 H HA 0.248 4.803 4.556 -0.001 0.000 0.314 68 H C -0.677 174.667 175.328 0.026 0.000 1.079 68 H CA -0.883 55.190 56.048 0.042 0.000 1.349 68 H CB 2.458 32.236 29.762 0.026 0.000 1.432 68 H HN 0.260 nan 8.280 nan 0.000 0.479 69 L N 4.957 126.235 121.223 0.092 0.000 2.276 69 L HA 0.251 4.591 4.340 -0.000 0.000 0.286 69 L C -0.920 175.981 176.870 0.051 0.000 1.061 69 L CA -0.372 54.502 54.840 0.055 0.000 0.807 69 L CB 0.927 43.002 42.059 0.027 0.000 1.177 69 L HN 0.297 nan 8.230 nan 0.000 0.429 70 V N 5.787 125.726 119.914 0.042 0.000 2.555 70 V HA 0.383 4.503 4.120 -0.000 0.000 0.302 70 V C -0.045 176.062 176.094 0.021 0.000 1.038 70 V CA -0.905 61.415 62.300 0.034 0.000 0.887 70 V CB 1.589 33.432 31.823 0.033 0.000 0.991 70 V HN 0.728 nan 8.190 nan 0.000 0.434 71 L N 4.560 125.793 121.223 0.017 0.000 2.461 71 L HA 0.396 4.735 4.340 -0.000 0.000 0.272 71 L C 0.300 177.176 176.870 0.011 0.000 1.197 71 L CA 0.647 55.495 54.840 0.012 0.000 0.836 71 L CB 0.370 42.435 42.059 0.010 0.000 1.105 71 L HN 0.680 nan 8.230 nan 0.000 0.477 72 R N 4.545 125.051 120.500 0.010 0.000 2.494 72 R HA 0.595 4.935 4.340 -0.000 0.000 0.305 72 R C -1.107 175.197 176.300 0.007 0.000 0.959 72 R CA -0.696 55.410 56.100 0.009 0.000 0.864 72 R CB 0.930 31.235 30.300 0.009 0.000 1.159 72 R HN 0.701 nan 8.270 nan 0.000 0.446 73 L N 0.000 121.227 121.223 0.007 0.000 2.949 73 L HA 0.000 4.340 4.340 -0.000 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