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 2zcc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV 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 0.000 176.219 176.300 -0.136 0.000 0.000 1 M CA 0.000 55.245 55.300 -0.092 0.000 0.000 1 M CB 0.000 32.547 32.600 -0.089 0.000 0.000 2 Q N 5.793 125.488 119.800 -0.174 0.000 2.257 2 Q HA 0.795 5.135 4.340 0.000 0.000 0.255 2 Q C -1.362 174.375 176.000 -0.440 0.000 0.920 2 Q CA -0.639 54.992 55.803 -0.286 0.000 0.927 2 Q CB 1.309 29.881 28.738 -0.276 0.000 1.229 2 Q HN 0.715 nan 8.270 nan 0.000 0.433 3 I N -0.591 119.664 120.570 -0.526 0.000 3.145 3 I HA 0.671 4.842 4.170 0.000 0.000 0.313 3 I C -1.405 174.265 176.117 -0.746 0.000 1.122 3 I CA -1.293 59.669 61.300 -0.563 0.000 0.987 3 I CB 1.892 39.715 38.000 -0.296 0.000 1.236 3 I HN 0.477 nan 8.210 nan 0.000 0.453 4 F N 1.619 121.524 119.950 -0.074 0.000 2.561 4 F HA 0.754 5.281 4.527 -0.000 0.000 0.321 4 F C -0.440 175.306 175.800 -0.090 0.000 1.065 4 F CA -1.081 56.880 58.000 -0.066 0.000 0.934 4 F CB 2.270 41.239 39.000 -0.051 0.000 1.215 4 F HN 0.103 nan 8.300 nan 0.000 0.471 5 V N 2.501 122.486 119.914 0.119 0.000 2.525 5 V HA 0.363 4.483 4.120 0.000 0.000 0.299 5 V C -0.535 175.579 176.094 0.033 0.000 1.034 5 V CA -1.078 61.237 62.300 0.024 0.000 0.863 5 V CB 1.691 33.518 31.823 0.006 0.000 0.999 5 V HN 0.532 nan 8.190 nan 0.000 0.423 6 K N 3.354 123.751 120.400 -0.005 0.000 2.227 6 K HA 0.480 4.800 4.320 0.000 0.000 0.280 6 K C 0.438 177.081 176.600 0.071 0.000 1.041 6 K CA -0.138 56.174 56.287 0.041 0.000 0.905 6 K CB 1.918 34.465 32.500 0.077 0.000 1.068 6 K HN 0.949 nan 8.250 nan 0.000 0.470 7 T N -0.698 113.890 114.554 0.058 0.000 2.810 7 T HA 0.284 4.634 4.350 0.000 0.000 0.277 7 T C 1.633 176.366 174.700 0.056 0.000 0.973 7 T CA -0.672 61.460 62.100 0.052 0.000 0.949 7 T CB 0.465 69.354 68.868 0.035 0.000 1.075 7 T HN 0.463 nan 8.240 nan 0.000 0.537 8 L N 0.687 121.936 121.223 0.042 0.000 2.551 8 L HA 0.059 4.399 4.340 0.000 0.000 0.228 8 L C 2.604 179.489 176.870 0.025 0.000 1.153 8 L CA 1.181 56.041 54.840 0.033 0.000 0.851 8 L CB -0.723 41.350 42.059 0.024 0.000 0.959 8 L HN 0.985 nan 8.230 nan 0.000 0.451 9 T N -4.809 109.760 114.554 0.024 0.000 3.069 9 T HA 0.292 4.642 4.350 0.000 0.000 0.252 9 T C 1.399 176.110 174.700 0.018 0.000 1.053 9 T CA 0.428 62.539 62.100 0.018 0.000 0.964 9 T CB 0.803 69.679 68.868 0.014 0.000 1.005 9 T HN 0.383 nan 8.240 nan 0.000 0.532 10 G N 1.428 110.244 108.800 0.026 0.000 2.175 10 G HA2 -0.248 3.713 3.960 0.000 0.000 0.244 10 G HA3 -0.248 3.713 3.960 0.000 0.000 0.244 10 G C -0.038 174.873 174.900 0.019 0.000 0.982 10 G CA 0.120 45.235 45.100 0.025 0.000 0.641 10 G HN 0.798 nan 8.290 nan 0.000 0.527 11 K N 0.945 121.358 120.400 0.021 0.000 2.295 11 K HA 0.475 4.795 4.320 0.000 0.000 0.270 11 K C -0.338 176.275 176.600 0.022 0.000 1.011 11 K CA 0.372 56.669 56.287 0.017 0.000 0.953 11 K CB 0.282 32.793 32.500 0.019 0.000 0.956 11 K HN 0.078 nan 8.250 nan 0.000 0.477 12 T N 4.543 119.107 114.554 0.018 0.000 2.779 12 T HA 0.426 4.776 4.350 0.000 0.000 0.280 12 T C -0.163 174.577 174.700 0.067 0.000 0.987 12 T CA -0.581 61.538 62.100 0.031 0.000 0.966 12 T CB 0.546 69.403 68.868 -0.019 0.000 0.933 12 T HN 0.413 nan 8.240 nan 0.000 0.442 13 I N 2.522 123.149 120.570 0.095 0.000 2.412 13 I HA 0.367 4.537 4.170 0.000 0.000 0.296 13 I C 0.274 176.483 176.117 0.154 0.000 0.987 13 I CA -0.690 60.666 61.300 0.092 0.000 1.180 13 I CB 1.829 39.859 38.000 0.050 0.000 1.340 13 I HN 0.475 nan 8.210 nan 0.000 0.455 14 T N 6.769 121.398 114.554 0.124 0.000 2.771 14 T HA 0.604 4.954 4.350 0.000 0.000 0.281 14 T C -0.546 174.130 174.700 -0.040 0.000 0.982 14 T CA -0.415 61.733 62.100 0.079 0.000 0.978 14 T CB 1.136 70.088 68.868 0.141 0.000 0.930 14 T HN 0.079 nan 8.240 nan 0.000 0.447 15 L N 2.822 123.962 121.223 -0.138 0.000 2.370 15 L HA 0.648 4.988 4.340 0.000 0.000 0.266 15 L C -0.272 176.506 176.870 -0.153 0.000 1.002 15 L CA -0.947 53.822 54.840 -0.118 0.000 0.818 15 L CB 2.002 43.998 42.059 -0.105 0.000 1.325 15 L HN 0.535 nan 8.230 nan 0.000 0.418 16 E N 1.750 121.887 120.200 -0.105 0.000 2.145 16 E HA 0.657 5.007 4.350 0.000 0.000 0.270 16 E C -1.225 175.325 176.600 -0.084 0.000 0.906 16 E CA -0.468 55.873 56.400 -0.100 0.000 0.761 16 E CB 1.193 30.851 29.700 -0.070 0.000 1.116 16 E HN 0.378 nan 8.360 nan 0.000 0.408 17 V N 0.404 120.263 119.914 -0.091 0.000 3.167 17 V HA 0.683 4.803 4.120 0.000 0.000 0.310 17 V C -0.366 175.690 176.094 -0.064 0.000 1.207 17 V CA -0.989 61.267 62.300 -0.074 0.000 1.059 17 V CB 1.863 33.636 31.823 -0.083 0.000 1.079 17 V HN 0.629 nan 8.190 nan 0.000 0.446 18 E N 0.788 120.957 120.200 -0.051 0.000 2.221 18 E HA 0.425 4.776 4.350 0.000 0.000 0.268 18 E C -2.168 174.406 176.600 -0.042 0.000 0.933 18 E CA -1.878 54.496 56.400 -0.043 0.000 0.809 18 E CB 2.293 31.973 29.700 -0.033 0.000 1.190 18 E HN 0.514 nan 8.360 nan 0.000 0.406 19 P HA -0.169 nan 4.420 nan 0.000 0.216 19 P C 0.643 177.925 177.300 -0.029 0.000 1.154 19 P CA 1.381 64.460 63.100 -0.035 0.000 0.865 19 P CB 0.240 31.923 31.700 -0.029 0.000 0.789 20 S N -1.387 114.297 115.700 -0.026 0.000 2.671 20 S HA 0.042 4.512 4.470 0.000 0.000 0.220 20 S C 0.457 175.046 174.600 -0.019 0.000 0.951 20 S CA -0.009 58.177 58.200 -0.023 0.000 0.932 20 S CB -0.787 62.400 63.200 -0.021 0.000 0.777 20 S HN 0.160 nan 8.310 nan 0.000 0.508 21 D N 3.594 123.981 120.400 -0.021 0.000 2.424 21 D HA 0.100 4.741 4.640 0.000 0.000 0.244 21 D C 0.746 177.043 176.300 -0.006 0.000 1.134 21 D CA 0.477 54.466 54.000 -0.018 0.000 0.881 21 D CB 1.068 41.852 40.800 -0.027 0.000 1.191 21 D HN 0.307 nan 8.370 nan 0.000 0.445 22 T N -0.213 114.342 114.554 0.001 0.000 2.849 22 T HA 0.172 4.522 4.350 0.000 0.000 0.284 22 T C 1.879 176.593 174.700 0.025 0.000 1.004 22 T CA -0.889 61.221 62.100 0.018 0.000 1.021 22 T CB 0.839 69.716 68.868 0.016 0.000 1.013 22 T HN 0.152 nan 8.240 nan 0.000 0.527 23 I N 0.426 121.027 120.570 0.052 0.000 2.361 23 I HA -0.101 4.069 4.170 0.000 0.000 0.251 23 I C 2.523 178.653 176.117 0.022 0.000 1.133 23 I CA 1.462 62.788 61.300 0.043 0.000 1.413 23 I CB -1.326 36.719 38.000 0.076 0.000 1.073 23 I HN 0.909 nan 8.210 nan 0.000 0.424 24 E N 0.987 121.202 120.200 0.024 0.000 2.110 24 E HA -0.231 4.119 4.350 0.000 0.000 0.193 24 E C 1.854 178.457 176.600 0.005 0.000 0.988 24 E CA 1.135 57.543 56.400 0.014 0.000 0.804 24 E CB 0.137 29.846 29.700 0.015 0.000 0.745 24 E HN 0.406 nan 8.360 nan 0.000 0.458 25 N N -0.024 118.677 118.700 0.002 0.000 2.166 25 N HA -0.133 4.607 4.740 0.000 0.000 0.186 25 N C 1.786 177.289 175.510 -0.012 0.000 1.019 25 N CA 1.014 54.061 53.050 -0.006 0.000 0.856 25 N CB -0.262 38.219 38.487 -0.010 0.000 0.993 25 N HN 0.050 nan 8.380 nan 0.000 0.426 26 V N 1.416 121.321 119.914 -0.014 0.000 2.358 26 V HA -0.187 3.933 4.120 0.000 0.000 0.246 26 V C 2.081 178.165 176.094 -0.016 0.000 1.047 26 V CA 1.447 63.734 62.300 -0.023 0.000 1.035 26 V CB -0.356 31.448 31.823 -0.031 0.000 0.658 26 V HN 0.311 nan 8.190 nan 0.000 0.452 27 K N 0.293 120.689 120.400 -0.007 0.000 2.147 27 K HA -0.124 4.196 4.320 0.000 0.000 0.205 27 K C 2.273 178.871 176.600 -0.003 0.000 1.049 27 K CA 1.402 57.687 56.287 -0.003 0.000 0.936 27 K CB -0.377 32.125 32.500 0.003 0.000 0.722 27 K HN 0.489 nan 8.250 nan 0.000 0.446 28 A N 1.839 124.656 122.820 -0.004 0.000 1.930 28 A HA -0.179 4.141 4.320 0.000 0.000 0.217 28 A C 1.841 179.421 177.584 -0.006 0.000 1.175 28 A CA 1.414 53.449 52.037 -0.004 0.000 0.627 28 A CB -0.211 18.787 19.000 -0.004 0.000 0.815 28 A HN 0.188 nan 8.150 nan 0.000 0.443 29 K N -0.451 119.942 120.400 -0.011 0.000 2.097 29 K HA 0.024 4.344 4.320 0.000 0.000 0.205 29 K C 1.706 178.300 176.600 -0.010 0.000 1.050 29 K CA 1.337 57.616 56.287 -0.013 0.000 0.938 29 K CB -0.300 32.186 32.500 -0.022 0.000 0.718 29 K HN 0.516 nan 8.250 nan 0.000 0.442 30 I N 1.262 121.827 120.570 -0.008 0.000 2.315 30 I HA -0.285 3.885 4.170 0.000 0.000 0.248 30 I C 2.786 178.904 176.117 0.001 0.000 1.117 30 I CA 1.108 62.407 61.300 -0.003 0.000 1.404 30 I CB -0.193 37.806 38.000 -0.001 0.000 1.071 30 I HN 0.271 nan 8.210 nan 0.000 0.419 31 Q N 1.016 120.816 119.800 0.000 0.000 2.084 31 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 31 Q C 1.612 177.613 176.000 0.001 0.000 0.978 31 Q CA 1.949 57.753 55.803 0.002 0.000 0.844 31 Q CB 0.077 28.816 28.738 0.001 0.000 0.898 31 Q HN 0.432 nan 8.270 nan 0.000 0.426 32 D N 0.089 120.489 120.400 -0.001 0.000 2.144 32 D HA -0.124 4.516 4.640 0.000 0.000 0.200 32 D C 1.788 178.089 176.300 0.001 0.000 0.978 32 D CA 0.883 54.883 54.000 -0.001 0.000 0.833 32 D CB 0.020 40.818 40.800 -0.003 0.000 0.961 32 D HN 0.173 nan 8.370 nan 0.000 0.470 33 K N 0.520 120.921 120.400 0.001 0.000 2.025 33 K HA -0.051 4.269 4.320 0.000 0.000 0.207 33 K C 1.636 178.240 176.600 0.007 0.000 1.049 33 K CA 0.923 57.212 56.287 0.005 0.000 0.933 33 K CB 0.110 32.614 32.500 0.006 0.000 0.714 33 K HN 0.178 nan 8.250 nan 0.000 0.438 34 E N -1.313 118.892 120.200 0.007 0.000 2.490 34 E HA 0.102 4.452 4.350 0.000 0.000 0.209 34 E C 0.918 177.522 176.600 0.007 0.000 0.971 34 E CA 0.519 56.924 56.400 0.008 0.000 0.988 34 E CB 0.931 30.638 29.700 0.011 0.000 1.029 34 E HN 0.429 nan 8.360 nan 0.000 0.496 35 G N 2.103 110.906 108.800 0.005 0.000 2.159 35 G HA2 -0.284 3.676 3.960 0.000 0.000 0.256 35 G HA3 -0.284 3.676 3.960 0.000 0.000 0.256 35 G C 0.327 175.230 174.900 0.005 0.000 0.977 35 G CA 0.267 45.370 45.100 0.005 0.000 0.652 35 G HN 0.255 nan 8.290 nan 0.000 0.531 36 I N 1.951 122.525 120.570 0.006 0.000 2.352 36 I HA 0.268 4.438 4.170 0.000 0.000 0.290 36 I C -1.884 174.237 176.117 0.006 0.000 1.036 36 I CA -2.230 59.075 61.300 0.007 0.000 1.336 36 I CB 1.179 39.185 38.000 0.009 0.000 1.407 36 I HN -0.140 nan 8.210 nan 0.000 0.497 37 P HA 0.073 nan 4.420 nan 0.000 0.268 37 P C -2.048 175.256 177.300 0.006 0.000 1.205 37 P CA -0.951 62.152 63.100 0.005 0.000 0.771 37 P CB 0.213 31.916 31.700 0.005 0.000 0.858 38 P HA -0.202 nan 4.420 nan 0.000 0.217 38 P C 0.738 178.044 177.300 0.009 0.000 1.148 38 P CA 1.484 64.588 63.100 0.007 0.000 0.828 38 P CB -0.039 31.665 31.700 0.006 0.000 0.783 39 D N -0.748 119.657 120.400 0.008 0.000 2.178 39 D HA -0.154 4.486 4.640 0.000 0.000 0.201 39 D C 1.613 177.918 176.300 0.009 0.000 0.980 39 D CA 1.127 55.132 54.000 0.009 0.000 0.842 39 D CB -0.511 40.293 40.800 0.008 0.000 0.948 39 D HN 0.369 nan 8.370 nan 0.000 0.472 40 Q N -0.205 119.600 119.800 0.009 0.000 2.320 40 Q HA 0.115 4.455 4.340 0.000 0.000 0.201 40 Q C 0.063 176.070 176.000 0.011 0.000 0.910 40 Q CA 0.101 55.910 55.803 0.009 0.000 0.946 40 Q CB 0.444 29.187 28.738 0.009 0.000 1.062 40 Q HN 0.348 nan 8.270 nan 0.000 0.503 41 Q N 0.854 120.661 119.800 0.011 0.000 2.256 41 Q HA 0.494 4.834 4.340 0.000 0.000 0.257 41 Q C -0.751 175.257 176.000 0.014 0.000 0.936 41 Q CA -0.371 55.439 55.803 0.013 0.000 0.903 41 Q CB 1.934 30.679 28.738 0.011 0.000 1.263 41 Q HN -0.012 nan 8.270 nan 0.000 0.440 42 R N 2.688 123.198 120.500 0.017 0.000 2.514 42 R HA 0.449 4.789 4.340 0.000 0.000 0.296 42 R C -1.584 174.730 176.300 0.022 0.000 1.012 42 R CA -0.359 55.751 56.100 0.017 0.000 0.897 42 R CB 0.940 31.250 30.300 0.017 0.000 1.184 42 R HN 0.567 nan 8.270 nan 0.000 0.440 43 L N 5.464 126.695 121.223 0.014 0.000 2.307 43 L HA 0.553 4.893 4.340 0.000 0.000 0.284 43 L C -0.717 176.163 176.870 0.016 0.000 1.023 43 L CA -0.944 53.907 54.840 0.017 0.000 0.810 43 L CB 1.649 43.703 42.059 -0.008 0.000 1.231 43 L HN 0.496 nan 8.230 nan 0.000 0.423 44 I N 3.298 123.913 120.570 0.075 0.000 2.608 44 I HA 0.523 4.693 4.170 0.000 0.000 0.295 44 I C -0.975 175.280 176.117 0.229 0.000 1.049 44 I CA -0.297 61.060 61.300 0.096 0.000 1.063 44 I CB 2.011 40.063 38.000 0.086 0.000 1.248 44 I HN 0.275 nan 8.210 nan 0.000 0.424 45 F N 5.433 125.368 119.950 -0.025 0.000 2.604 45 F HA 0.633 5.160 4.527 -0.000 0.000 0.316 45 F C 0.389 176.188 175.800 -0.002 0.000 1.136 45 F CA -0.477 57.525 58.000 0.004 0.000 0.989 45 F CB 1.750 40.705 39.000 -0.075 0.000 1.258 45 F HN 0.704 nan 8.300 nan 0.000 0.451 46 A N 3.576 125.985 122.820 -0.685 0.000 2.783 46 A HA 0.157 4.477 4.320 0.000 0.000 0.292 46 A C 1.684 179.131 177.584 -0.228 0.000 1.495 46 A CA 1.585 53.295 52.037 -0.544 0.000 0.787 46 A CB -2.246 16.338 19.000 -0.693 0.000 1.017 46 A HN 2.806 nan 8.150 nan 0.000 0.516 47 G N -2.091 106.626 108.800 -0.138 0.000 2.155 47 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 47 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 47 G C -0.004 174.864 174.900 -0.053 0.000 0.983 47 G CA 1.160 46.212 45.100 -0.081 0.000 0.676 47 G HN 1.199 nan 8.290 nan 0.000 0.528 48 K N 0.116 120.483 120.400 -0.054 0.000 2.244 48 K HA 0.413 4.733 4.320 0.000 0.000 0.260 48 K C 0.143 176.704 176.600 -0.065 0.000 0.951 48 K CA -0.621 55.639 56.287 -0.044 0.000 0.826 48 K CB 1.641 34.116 32.500 -0.041 0.000 1.108 48 K HN 0.235 nan 8.250 nan 0.000 0.433 49 Q N 4.499 124.275 119.800 -0.040 0.000 2.323 49 Q HA 0.144 4.484 4.340 0.000 0.000 0.257 49 Q C -0.777 175.175 176.000 -0.081 0.000 1.022 49 Q CA -0.337 55.443 55.803 -0.037 0.000 0.919 49 Q CB 0.389 29.125 28.738 -0.003 0.000 1.220 49 Q HN 0.495 nan 8.270 nan 0.000 0.427 50 L N 4.173 125.299 121.223 -0.161 0.000 2.410 50 L HA 0.153 4.493 4.340 0.000 0.000 0.273 50 L C 0.301 177.177 176.870 0.011 0.000 1.152 50 L CA 0.074 54.758 54.840 -0.259 0.000 0.855 50 L CB 0.384 42.241 42.059 -0.337 0.000 1.129 50 L HN 0.578 nan 8.230 nan 0.000 0.463 51 E N 2.023 122.337 120.200 0.191 0.000 2.338 51 E HA -0.001 4.349 4.350 0.000 0.000 0.272 51 E C 0.018 176.704 176.600 0.144 0.000 1.029 51 E CA -0.643 55.858 56.400 0.167 0.000 0.872 51 E CB 1.111 30.926 29.700 0.191 0.000 1.015 51 E HN 0.493 nan 8.360 nan 0.000 0.417 52 D N 2.765 123.215 120.400 0.083 0.000 2.133 52 D HA -0.158 4.482 4.640 0.000 0.000 0.192 52 D C 1.783 178.119 176.300 0.060 0.000 1.001 52 D CA 1.523 55.559 54.000 0.060 0.000 0.844 52 D CB -0.281 40.542 40.800 0.039 0.000 0.944 52 D HN 0.697 nan 8.370 nan 0.000 0.447 53 G N -0.194 108.639 108.800 0.055 0.000 2.920 53 G HA2 -0.086 3.874 3.960 0.000 0.000 0.208 53 G HA3 -0.086 3.874 3.960 0.000 0.000 0.208 53 G C 0.859 175.776 174.900 0.029 0.000 1.159 53 G CA -0.122 44.999 45.100 0.036 0.000 0.784 53 G HN 0.008 nan 8.290 nan 0.000 0.535 54 R N 0.387 120.922 120.500 0.059 0.000 2.549 54 R HA 0.441 4.781 4.340 0.000 0.000 0.267 54 R C 0.521 176.843 176.300 0.036 0.000 1.045 54 R CA -0.140 55.961 56.100 0.002 0.000 1.115 54 R CB 0.669 30.922 30.300 -0.078 0.000 1.121 54 R HN 0.224 nan 8.270 nan 0.000 0.543 55 T N -2.492 112.045 114.554 -0.028 0.000 2.936 55 T HA 0.329 4.679 4.350 0.000 0.000 0.282 55 T C 1.780 176.511 174.700 0.052 0.000 1.003 55 T CA -0.843 61.261 62.100 0.007 0.000 1.005 55 T CB 0.760 69.613 68.868 -0.025 0.000 1.097 55 T HN 0.412 nan 8.240 nan 0.000 0.532 56 L N 0.910 122.159 121.223 0.043 0.000 2.046 56 L HA -0.078 4.262 4.340 0.000 0.000 0.208 56 L C 3.156 180.043 176.870 0.028 0.000 1.077 56 L CA 1.584 56.448 54.840 0.039 0.000 0.747 56 L CB -0.789 41.247 42.059 -0.038 0.000 0.896 56 L HN 0.894 nan 8.230 nan 0.000 0.432 57 S N -0.200 115.496 115.700 -0.007 0.000 2.370 57 S HA -0.220 4.250 4.470 0.000 0.000 0.226 57 S C 1.645 176.228 174.600 -0.029 0.000 1.033 57 S CA 1.642 59.833 58.200 -0.015 0.000 1.011 57 S CB -0.264 62.921 63.200 -0.026 0.000 0.852 57 S HN 0.404 nan 8.310 nan 0.000 0.457 58 D N -0.078 120.267 120.400 -0.092 0.000 2.182 58 D HA -0.091 4.549 4.640 0.000 0.000 0.201 58 D C 0.846 176.995 176.300 -0.252 0.000 0.986 58 D CA 1.198 55.067 54.000 -0.218 0.000 0.847 58 D CB -0.268 40.307 40.800 -0.375 0.000 0.942 58 D HN 0.644 nan 8.370 nan 0.000 0.467 59 Y N -0.117 120.204 120.300 0.035 0.000 2.524 59 Y HA 0.146 4.696 4.550 0.000 0.000 0.266 59 Y C 0.705 176.679 175.900 0.124 0.000 1.180 59 Y CA -0.326 57.828 58.100 0.090 0.000 1.244 59 Y CB -0.166 38.359 38.460 0.108 0.000 1.125 59 Y HN -0.085 nan 8.280 nan 0.000 0.524 60 N N 1.042 119.843 118.700 0.168 0.000 2.725 60 N HA -0.237 4.503 4.740 0.000 0.000 0.249 60 N C -0.679 174.907 175.510 0.126 0.000 1.103 60 N CA -0.165 52.967 53.050 0.138 0.000 0.707 60 N CB -0.827 37.758 38.487 0.163 0.000 1.043 60 N HN 0.307 nan 8.380 nan 0.000 0.553 61 I N 1.773 122.349 120.570 0.010 0.000 2.379 61 I HA 0.052 4.222 4.170 0.000 0.000 0.290 61 I C 0.757 176.803 176.117 -0.120 0.000 1.063 61 I CA 0.140 61.305 61.300 -0.226 0.000 1.351 61 I CB 0.878 38.638 38.000 -0.401 0.000 1.410 61 I HN 0.155 nan 8.210 nan 0.000 0.505 62 Q N 6.047 125.801 119.800 -0.076 0.000 2.286 62 Q HA 0.354 4.694 4.340 0.000 0.000 0.250 62 Q C -0.362 175.600 176.000 -0.063 0.000 1.021 62 Q CA -1.031 54.747 55.803 -0.042 0.000 0.930 62 Q CB 1.251 29.994 28.738 0.009 0.000 1.266 62 Q HN 0.511 nan 8.270 nan 0.000 0.491 63 K N 1.012 121.383 120.400 -0.048 0.000 2.527 63 K HA -0.067 4.253 4.320 0.000 0.000 0.278 63 K C -0.256 176.330 176.600 -0.024 0.000 0.981 63 K CA 0.213 56.462 56.287 -0.062 0.000 1.009 63 K CB 0.466 32.941 32.500 -0.042 0.000 0.895 63 K HN 0.455 nan 8.250 nan 0.000 0.493 64 E N -1.022 119.143 120.200 -0.059 0.000 4.028 64 E HA -0.166 4.184 4.350 0.000 0.000 0.343 64 E C -0.686 176.033 176.600 0.199 0.000 0.700 64 E CA 1.188 57.661 56.400 0.120 0.000 1.288 64 E CB -1.904 27.914 29.700 0.197 0.000 1.677 64 E HN 0.734 nan 8.360 nan 0.000 0.424 65 S N 0.755 116.483 115.700 0.046 0.000 2.573 65 S HA 0.260 4.730 4.470 0.000 0.000 0.277 65 S C 0.394 175.050 174.600 0.092 0.000 1.346 65 S CA 0.390 58.625 58.200 0.059 0.000 1.034 65 S CB 0.991 64.091 63.200 -0.167 0.000 0.879 65 S HN 0.162 nan 8.310 nan 0.000 0.528 66 T N 3.679 118.317 114.554 0.139 0.000 2.791 66 T HA 0.450 4.800 4.350 0.000 0.000 0.288 66 T C -0.175 174.476 174.700 -0.081 0.000 0.999 66 T CA -0.471 61.667 62.100 0.064 0.000 0.952 66 T CB 0.256 69.147 68.868 0.040 0.000 0.938 66 T HN 0.329 nan 8.240 nan 0.000 0.444 67 L N 3.122 124.259 121.223 -0.142 0.000 2.399 67 L HA 0.542 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