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 1wr6_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LR 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 0.000 176.224 176.300 -0.127 0.000 0.000 1 M CA 0.000 55.247 55.300 -0.089 0.000 0.000 1 M CB 0.000 32.545 32.600 -0.092 0.000 0.000 2 Q N 2.404 122.098 119.800 -0.176 0.000 2.331 2 Q HA 0.805 5.145 4.340 -0.000 0.000 0.267 2 Q C -1.518 174.185 176.000 -0.494 0.000 1.006 2 Q CA -0.771 54.865 55.803 -0.278 0.000 0.818 2 Q CB 1.941 30.540 28.738 -0.231 0.000 1.276 2 Q HN 0.707 nan 8.270 nan 0.000 0.450 3 I N -0.669 119.575 120.570 -0.543 0.000 3.067 3 I HA 0.660 4.830 4.170 -0.000 0.000 0.312 3 I C -1.277 174.367 176.117 -0.788 0.000 1.073 3 I CA -1.302 59.606 61.300 -0.653 0.000 1.016 3 I CB 1.828 39.621 38.000 -0.344 0.000 1.227 3 I HN 0.427 nan 8.210 nan 0.000 0.456 4 F N 2.211 122.117 119.950 -0.074 0.000 2.477 4 F HA 0.561 5.088 4.527 -0.000 0.000 0.335 4 F C -0.360 175.386 175.800 -0.091 0.000 1.130 4 F CA -1.064 56.897 58.000 -0.065 0.000 0.948 4 F CB 2.027 40.998 39.000 -0.049 0.000 1.154 4 F HN 0.065 nan 8.300 nan 0.000 0.439 5 V N 4.492 124.455 119.914 0.082 0.000 2.311 5 V HA 0.269 4.388 4.120 -0.000 0.000 0.275 5 V C -0.002 176.114 176.094 0.036 0.000 1.022 5 V CA -0.939 61.368 62.300 0.013 0.000 0.830 5 V CB 0.870 32.690 31.823 -0.005 0.000 1.012 5 V HN 0.568 nan 8.190 nan 0.000 0.452 6 K N 3.373 123.780 120.400 0.010 0.000 2.234 6 K HA 0.438 4.758 4.320 -0.000 0.000 0.282 6 K C 0.532 177.201 176.600 0.114 0.000 1.039 6 K CA -0.181 56.146 56.287 0.067 0.000 0.928 6 K CB 1.938 34.494 32.500 0.094 0.000 1.039 6 K HN 0.817 nan 8.250 nan 0.000 0.470 7 T N -0.879 113.727 114.554 0.087 0.000 2.862 7 T HA 0.293 4.643 4.350 -0.000 0.000 0.276 7 T C 1.696 176.444 174.700 0.080 0.000 0.974 7 T CA -0.798 61.349 62.100 0.077 0.000 0.966 7 T CB 0.606 69.502 68.868 0.047 0.000 1.072 7 T HN 0.441 nan 8.240 nan 0.000 0.538 8 L N 0.682 121.938 121.223 0.055 0.000 2.141 8 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 8 L C 3.059 179.945 176.870 0.027 0.000 1.094 8 L CA 1.651 56.512 54.840 0.035 0.000 0.763 8 L CB -0.924 41.146 42.059 0.017 0.000 0.908 8 L HN 0.991 nan 8.230 nan 0.000 0.437 9 T N -3.495 111.074 114.554 0.025 0.000 3.098 9 T HA 0.062 4.412 4.350 -0.000 0.000 0.266 9 T C 1.456 176.168 174.700 0.020 0.000 1.145 9 T CA 0.714 62.825 62.100 0.018 0.000 1.092 9 T CB 0.126 69.003 68.868 0.015 0.000 0.908 9 T HN 0.525 nan 8.240 nan 0.000 0.526 10 G N 0.801 109.619 108.800 0.030 0.000 2.176 10 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.232 10 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.232 10 G C 0.092 175.006 174.900 0.024 0.000 0.986 10 G CA -0.245 44.872 45.100 0.028 0.000 0.643 10 G HN 0.534 nan 8.290 nan 0.000 0.522 11 K N 0.855 121.271 120.400 0.027 0.000 2.219 11 K HA 0.597 4.917 4.320 -0.000 0.000 0.258 11 K C 0.078 176.697 176.600 0.031 0.000 1.008 11 K CA 0.404 56.705 56.287 0.023 0.000 0.928 11 K CB 0.807 33.321 32.500 0.024 0.000 0.983 11 K HN 0.207 nan 8.250 nan 0.000 0.484 12 T N 1.898 116.469 114.554 0.029 0.000 2.916 12 T HA 0.555 4.905 4.350 -0.000 0.000 0.298 12 T C -0.235 174.503 174.700 0.064 0.000 1.031 12 T CA -0.781 61.347 62.100 0.047 0.000 0.993 12 T CB 0.868 69.749 68.868 0.022 0.000 1.045 12 T HN 0.524 nan 8.240 nan 0.000 0.454 13 I N 0.338 120.958 120.570 0.084 0.000 2.478 13 I HA 0.648 4.817 4.170 -0.000 0.000 0.287 13 I C 0.035 176.212 176.117 0.099 0.000 1.042 13 I CA -0.974 60.370 61.300 0.074 0.000 1.067 13 I CB 2.007 40.030 38.000 0.039 0.000 1.233 13 I HN 0.619 nan 8.210 nan 0.000 0.431 14 T N 5.098 119.716 114.554 0.107 0.000 2.771 14 T HA 0.667 5.016 4.350 -0.000 0.000 0.291 14 T C -0.427 174.255 174.700 -0.030 0.000 0.954 14 T CA -0.552 61.582 62.100 0.056 0.000 1.045 14 T CB 1.089 70.028 68.868 0.119 0.000 0.917 14 T HN 0.571 nan 8.240 nan 0.000 0.484 15 L N 3.706 124.873 121.223 -0.094 0.000 2.329 15 L HA 0.459 4.799 4.340 -0.000 0.000 0.279 15 L C 0.489 177.293 176.870 -0.110 0.000 1.014 15 L CA -1.051 53.739 54.840 -0.083 0.000 0.814 15 L CB 1.605 43.618 42.059 -0.078 0.000 1.257 15 L HN 0.728 nan 8.230 nan 0.000 0.424 16 E N 4.282 124.435 120.200 -0.078 0.000 1.963 16 E HA 0.356 4.706 4.350 -0.000 0.000 0.274 16 E C -0.452 176.106 176.600 -0.070 0.000 1.061 16 E CA -0.344 56.010 56.400 -0.078 0.000 0.847 16 E CB 1.103 30.771 29.700 -0.053 0.000 1.083 16 E HN 0.366 nan 8.360 nan 0.000 0.402 17 V N -0.669 119.194 119.914 -0.085 0.000 3.181 17 V HA 0.630 4.750 4.120 -0.000 0.000 0.314 17 V C -0.271 175.783 176.094 -0.066 0.000 1.173 17 V CA -1.071 61.187 62.300 -0.070 0.000 1.052 17 V CB 2.226 34.003 31.823 -0.076 0.000 1.123 17 V HN 0.380 nan 8.190 nan 0.000 0.454 18 E N 0.410 120.578 120.200 -0.053 0.000 2.256 18 E HA 0.440 4.790 4.350 -0.000 0.000 0.267 18 E C -2.397 174.177 176.600 -0.045 0.000 0.892 18 E CA -2.096 54.276 56.400 -0.046 0.000 0.775 18 E CB 2.059 31.738 29.700 -0.035 0.000 1.207 18 E HN 0.454 nan 8.360 nan 0.000 0.420 19 P HA -0.107 nan 4.420 nan 0.000 0.224 19 P C 0.796 178.079 177.300 -0.028 0.000 1.142 19 P CA 1.235 64.313 63.100 -0.037 0.000 0.778 19 P CB 0.384 32.065 31.700 -0.032 0.000 0.764 20 S N -1.553 114.132 115.700 -0.026 0.000 2.439 20 S HA -0.015 4.455 4.470 -0.000 0.000 0.224 20 S C 0.477 175.067 174.600 -0.017 0.000 1.029 20 S CA 0.229 58.416 58.200 -0.020 0.000 0.946 20 S CB -0.782 62.406 63.200 -0.019 0.000 0.797 20 S HN 0.242 nan 8.310 nan 0.000 0.504 21 D N 3.056 123.444 120.400 -0.020 0.000 2.648 21 D HA 0.076 4.716 4.640 -0.000 0.000 0.229 21 D C 0.598 176.896 176.300 -0.004 0.000 1.119 21 D CA 0.671 54.661 54.000 -0.017 0.000 0.850 21 D CB 0.331 41.114 40.800 -0.027 0.000 1.169 21 D HN 0.320 nan 8.370 nan 0.000 0.489 22 T N -0.288 114.268 114.554 0.003 0.000 2.899 22 T HA 0.195 4.545 4.350 -0.000 0.000 0.284 22 T C 1.614 176.330 174.700 0.027 0.000 1.004 22 T CA -1.000 61.112 62.100 0.020 0.000 1.043 22 T CB 0.837 69.715 68.868 0.017 0.000 1.013 22 T HN 0.138 nan 8.240 nan 0.000 0.518 23 I N 0.662 121.266 120.570 0.057 0.000 2.335 23 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 23 I C 2.495 178.624 176.117 0.020 0.000 1.129 23 I CA 1.586 62.913 61.300 0.045 0.000 1.402 23 I CB -1.342 36.706 38.000 0.081 0.000 1.069 23 I HN 0.935 nan 8.210 nan 0.000 0.424 24 E N 1.023 121.237 120.200 0.023 0.000 2.150 24 E HA -0.237 4.112 4.350 -0.000 0.000 0.193 24 E C 1.982 178.585 176.600 0.004 0.000 0.985 24 E CA 1.106 57.514 56.400 0.013 0.000 0.814 24 E CB -0.110 29.599 29.700 0.014 0.000 0.752 24 E HN 0.587 nan 8.360 nan 0.000 0.466 25 N N -0.452 118.249 118.700 0.001 0.000 2.300 25 N HA -0.106 4.634 4.740 -0.000 0.000 0.179 25 N C 1.781 177.283 175.510 -0.013 0.000 1.016 25 N CA 0.689 53.736 53.050 -0.006 0.000 0.876 25 N CB 0.340 38.822 38.487 -0.008 0.000 0.979 25 N HN 0.017 nan 8.380 nan 0.000 0.432 26 V N 1.412 121.316 119.914 -0.016 0.000 2.453 26 V HA -0.133 3.986 4.120 -0.000 0.000 0.247 26 V C 2.091 178.173 176.094 -0.021 0.000 1.048 26 V CA 1.383 63.666 62.300 -0.027 0.000 1.049 26 V CB -0.324 31.475 31.823 -0.039 0.000 0.672 26 V HN 0.266 nan 8.190 nan 0.000 0.457 27 K N 0.482 120.874 120.400 -0.013 0.000 2.148 27 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 27 K C 2.252 178.848 176.600 -0.006 0.000 1.050 27 K CA 1.362 57.645 56.287 -0.008 0.000 0.942 27 K CB -0.304 32.194 32.500 -0.003 0.000 0.724 27 K HN 0.469 nan 8.250 nan 0.000 0.446 28 A N 1.743 124.559 122.820 -0.006 0.000 1.968 28 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 28 A C 1.810 179.390 177.584 -0.008 0.000 1.169 28 A CA 1.152 53.185 52.037 -0.005 0.000 0.638 28 A CB -0.115 18.882 19.000 -0.005 0.000 0.812 28 A HN 0.153 nan 8.150 nan 0.000 0.446 29 K N -0.296 120.097 120.400 -0.012 0.000 2.057 29 K HA 0.009 4.329 4.320 -0.000 0.000 0.206 29 K C 1.747 178.341 176.600 -0.011 0.000 1.050 29 K CA 1.328 57.607 56.287 -0.014 0.000 0.935 29 K CB -0.326 32.161 32.500 -0.022 0.000 0.715 29 K HN 0.509 nan 8.250 nan 0.000 0.439 30 I N 1.531 122.095 120.570 -0.011 0.000 2.226 30 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 30 I C 2.879 178.994 176.117 -0.002 0.000 1.100 30 I CA 1.280 62.576 61.300 -0.006 0.000 1.374 30 I CB -0.342 37.655 38.000 -0.005 0.000 1.057 30 I HN 0.298 nan 8.210 nan 0.000 0.413 31 Q N 0.930 120.729 119.800 -0.002 0.000 2.181 31 Q HA -0.256 4.084 4.340 -0.000 0.000 0.205 31 Q C 1.472 177.472 176.000 -0.001 0.000 0.980 31 Q CA 1.852 57.655 55.803 -0.000 0.000 0.862 31 Q CB -0.023 28.715 28.738 -0.000 0.000 0.905 31 Q HN 0.484 nan 8.270 nan 0.000 0.429 32 D N 0.645 121.044 120.400 -0.002 0.000 2.178 32 D HA -0.139 4.501 4.640 -0.000 0.000 0.202 32 D C 1.667 177.966 176.300 -0.001 0.000 0.974 32 D CA 1.679 55.678 54.000 -0.002 0.000 0.841 32 D CB 0.056 40.854 40.800 -0.004 0.000 0.953 32 D HN 0.568 nan 8.370 nan 0.000 0.478 33 K N -0.178 120.221 120.400 -0.001 0.000 2.335 33 K HA 0.148 4.468 4.320 -0.000 0.000 0.195 33 K C 1.454 178.056 176.600 0.004 0.000 1.058 33 K CA 0.424 56.712 56.287 0.001 0.000 0.988 33 K CB 0.395 32.895 32.500 0.002 0.000 0.880 33 K HN -0.184 nan 8.250 nan 0.000 0.513 34 E N 0.487 120.690 120.200 0.004 0.000 2.290 34 E HA 0.095 4.445 4.350 -0.000 0.000 0.197 34 E C 1.195 177.798 176.600 0.005 0.000 0.948 34 E CA 0.978 57.382 56.400 0.006 0.000 0.895 34 E CB 0.777 30.481 29.700 0.007 0.000 0.865 34 E HN 0.526 nan 8.360 nan 0.000 0.486 35 G N 1.707 110.509 108.800 0.004 0.000 2.175 35 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 35 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 35 G C 0.356 175.258 174.900 0.004 0.000 0.982 35 G CA 0.197 45.299 45.100 0.003 0.000 0.641 35 G HN 0.228 nan 8.290 nan 0.000 0.527 36 I N 2.343 122.915 120.570 0.004 0.000 2.517 36 I HA 0.207 4.377 4.170 -0.000 0.000 0.285 36 I C -1.837 174.282 176.117 0.004 0.000 1.106 36 I CA -1.830 59.473 61.300 0.005 0.000 1.402 36 I CB 0.904 38.908 38.000 0.007 0.000 1.399 36 I HN -0.110 nan 8.210 nan 0.000 0.535 37 P HA 0.086 nan 4.420 nan 0.000 0.267 37 P C -2.028 175.274 177.300 0.004 0.000 1.205 37 P CA -1.026 62.076 63.100 0.004 0.000 0.765 37 P CB 0.251 31.953 31.700 0.004 0.000 0.828 38 P HA -0.226 nan 4.420 nan 0.000 0.218 38 P C 0.631 177.934 177.300 0.005 0.000 1.146 38 P CA 1.494 64.596 63.100 0.004 0.000 0.820 38 P CB -0.058 31.644 31.700 0.003 0.000 0.778 39 D N -0.522 119.881 120.400 0.005 0.000 2.117 39 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 39 D C 1.748 178.051 176.300 0.006 0.000 0.987 39 D CA 1.181 55.185 54.000 0.006 0.000 0.829 39 D CB -0.822 39.981 40.800 0.006 0.000 0.961 39 D HN 0.370 nan 8.370 nan 0.000 0.460 40 Q N -0.105 119.698 119.800 0.006 0.000 2.403 40 Q HA 0.081 4.421 4.340 -0.000 0.000 0.203 40 Q C 0.258 176.263 176.000 0.008 0.000 0.932 40 Q CA 0.151 55.958 55.803 0.007 0.000 0.945 40 Q CB 0.276 29.018 28.738 0.007 0.000 1.045 40 Q HN 0.402 nan 8.270 nan 0.000 0.511 41 Q N 0.779 120.583 119.800 0.007 0.000 2.235 41 Q HA 0.458 4.798 4.340 -0.000 0.000 0.250 41 Q C -0.685 175.319 176.000 0.007 0.000 0.909 41 Q CA -0.187 55.621 55.803 0.008 0.000 0.910 41 Q CB 1.141 29.882 28.738 0.005 0.000 1.223 41 Q HN -0.141 nan 8.270 nan 0.000 0.432 42 R N 1.890 122.396 120.500 0.010 0.000 2.531 42 R HA 0.378 4.717 4.340 -0.000 0.000 0.293 42 R C -1.706 174.601 176.300 0.012 0.000 1.124 42 R CA -0.114 55.991 56.100 0.008 0.000 0.945 42 R CB 0.868 31.174 30.300 0.010 0.000 1.195 42 R HN 0.534 nan 8.270 nan 0.000 0.433 43 L N 4.724 125.945 121.223 -0.003 0.000 2.325 43 L HA 0.631 4.971 4.340 -0.000 0.000 0.279 43 L C -0.071 176.799 176.870 -0.001 0.000 1.054 43 L CA -0.655 54.183 54.840 -0.003 0.000 0.804 43 L CB 1.213 43.247 42.059 -0.041 0.000 1.200 43 L HN 0.477 nan 8.230 nan 0.000 0.436 44 I N 2.194 122.805 120.570 0.067 0.000 2.647 44 I HA 0.444 4.613 4.170 -0.000 0.000 0.295 44 I C -1.341 174.916 176.117 0.235 0.000 1.078 44 I CA -0.494 60.869 61.300 0.104 0.000 1.048 44 I CB 2.577 40.648 38.000 0.120 0.000 1.239 44 I HN 0.354 nan 8.210 nan 0.000 0.421 45 F N 5.173 125.109 119.950 -0.024 0.000 2.607 45 F HA 0.610 5.137 4.527 -0.000 0.000 0.322 45 F C 0.342 176.155 175.800 0.021 0.000 1.176 45 F CA -0.533 57.470 58.000 0.005 0.000 0.977 45 F CB 1.706 40.669 39.000 -0.062 0.000 1.242 45 F HN 0.648 nan 8.300 nan 0.000 0.465 46 A N 3.670 126.230 122.820 -0.433 0.000 2.846 46 A HA 0.203 4.523 4.320 -0.000 0.000 0.287 46 A C 1.587 179.093 177.584 -0.131 0.000 1.469 46 A CA 1.403 53.230 52.037 -0.351 0.000 0.757 46 A CB -2.151 16.587 19.000 -0.436 0.000 1.033 46 A HN 2.733 nan 8.150 nan 0.000 0.516 47 G N -2.167 106.590 108.800 -0.071 0.000 2.153 47 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.252 47 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.252 47 G C -0.001 174.890 174.900 -0.014 0.000 0.994 47 G CA 1.156 46.233 45.100 -0.039 0.000 0.698 47 G HN 1.175 nan 8.290 nan 0.000 0.521 48 K N -0.254 120.144 120.400 -0.003 0.000 2.375 48 K HA 0.479 4.799 4.320 -0.000 0.000 0.249 48 K C 0.196 176.786 176.600 -0.017 0.000 0.942 48 K CA -0.777 55.516 56.287 0.010 0.000 0.806 48 K CB 2.038 34.566 32.500 0.047 0.000 1.227 48 K HN 0.364 nan 8.250 nan 0.000 0.430 49 Q N 1.381 121.170 119.800 -0.018 0.000 2.316 49 Q HA 0.418 4.758 4.340 -0.000 0.000 0.215 49 Q C -0.905 175.004 176.000 -0.152 0.000 1.020 49 Q CA -0.428 55.347 55.803 -0.047 0.000 0.970 49 Q CB 0.733 29.466 28.738 -0.008 0.000 1.187 49 Q HN 0.440 nan 8.270 nan 0.000 0.546 50 L N 2.452 123.571 121.223 -0.173 0.000 2.376 50 L HA 0.418 4.758 4.340 -0.000 0.000 0.275 50 L C -0.788 176.073 176.870 -0.016 0.000 0.987 50 L CA -0.904 53.756 54.840 -0.301 0.000 0.828 50 L CB 1.770 43.578 42.059 -0.418 0.000 1.249 50 L HN 0.566 nan 8.230 nan 0.000 0.409 51 E N 1.594 121.892 120.200 0.163 0.000 2.283 51 E HA 0.091 4.441 4.350 -0.000 0.000 0.278 51 E C 0.048 176.730 176.600 0.137 0.000 1.027 51 E CA -0.276 56.208 56.400 0.140 0.000 0.843 51 E CB 1.620 31.409 29.700 0.148 0.000 1.062 51 E HN 0.502 nan 8.360 nan 0.000 0.401 52 D N 2.159 122.605 120.400 0.077 0.000 2.158 52 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 52 D C 1.731 178.068 176.300 0.061 0.000 0.995 52 D CA 1.716 55.752 54.000 0.059 0.000 0.846 52 D CB -0.024 40.797 40.800 0.035 0.000 0.941 52 D HN 0.676 nan 8.370 nan 0.000 0.456 53 G N 0.807 109.642 108.800 0.058 0.000 2.459 53 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.217 53 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.217 53 G C 0.896 175.817 174.900 0.034 0.000 1.183 53 G CA 0.297 45.420 45.100 0.038 0.000 0.776 53 G HN 0.129 nan 8.290 nan 0.000 0.552 54 R N 0.395 120.928 120.500 0.054 0.000 2.863 54 R HA 0.303 4.643 4.340 -0.000 0.000 0.273 54 R C 0.531 176.864 176.300 0.054 0.000 1.057 54 R CA 0.791 56.888 56.100 -0.006 0.000 1.191 54 R CB -0.360 29.878 30.300 -0.103 0.000 1.104 54 R HN 0.415 nan 8.270 nan 0.000 0.519 55 T N -3.282 111.271 114.554 -0.002 0.000 2.910 55 T HA 0.347 4.696 4.350 -0.000 0.000 0.287 55 T C 1.550 176.306 174.700 0.094 0.000 1.050 55 T CA -0.983 61.142 62.100 0.042 0.000 1.011 55 T CB 0.945 69.811 68.868 -0.004 0.000 1.195 55 T HN 0.423 nan 8.240 nan 0.000 0.540 56 L N 0.758 122.023 121.223 0.071 0.000 2.127 56 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 56 L C 3.058 179.951 176.870 0.038 0.000 1.089 56 L CA 1.460 56.337 54.840 0.062 0.000 0.757 56 L CB -0.695 41.350 42.059 -0.024 0.000 0.899 56 L HN 0.853 nan 8.230 nan 0.000 0.434 57 S N -0.035 115.666 115.700 0.000 0.000 2.383 57 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 57 S C 1.435 176.014 174.600 -0.036 0.000 1.026 57 S CA 1.702 59.892 58.200 -0.017 0.000 0.981 57 S CB -0.180 63.004 63.200 -0.026 0.000 0.818 57 S HN 0.448 nan 8.310 nan 0.000 0.472 58 D N -0.161 120.181 120.400 -0.097 0.000 2.104 58 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 58 D C 1.050 177.210 176.300 -0.233 0.000 0.994 58 D CA 1.457 55.319 54.000 -0.230 0.000 0.830 58 D CB -0.248 40.294 40.800 -0.430 0.000 0.959 58 D HN 0.585 nan 8.370 nan 0.000 0.452 59 Y N 0.153 120.472 120.300 0.032 0.000 2.529 59 Y HA 0.106 4.656 4.550 0.000 0.000 0.290 59 Y C 0.362 176.332 175.900 0.117 0.000 1.177 59 Y CA 0.092 58.244 58.100 0.086 0.000 1.305 59 Y CB -0.636 37.887 38.460 0.104 0.000 1.047 59 Y HN -0.034 nan 8.280 nan 0.000 0.522 60 N N 1.183 119.974 118.700 0.152 0.000 2.726 60 N HA -0.215 4.525 4.740 -0.000 0.000 0.253 60 N C -1.041 174.532 175.510 0.103 0.000 1.059 60 N CA -0.215 52.907 53.050 0.121 0.000 0.701 60 N CB -0.996 37.580 38.487 0.148 0.000 0.899 60 N HN 0.308 nan 8.380 nan 0.000 0.548 61 I N 2.165 122.718 120.570 -0.028 0.000 2.297 61 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 61 I C 0.750 176.795 176.117 -0.120 0.000 1.033 61 I CA -0.594 60.580 61.300 -0.210 0.000 1.253 61 I CB 1.235 39.014 38.000 -0.370 0.000 1.396 61 I HN 0.184 nan 8.210 nan 0.000 0.476 62 Q N 6.089 125.845 119.800 -0.073 0.000 2.222 62 Q HA 0.301 4.641 4.340 -0.000 0.000 0.211 62 Q C -0.143 175.810 176.000 -0.079 0.000 1.013 62 Q CA -0.824 54.953 55.803 -0.042 0.000 0.993 62 Q CB 0.658 29.403 28.738 0.012 0.000 1.151 62 Q HN 0.540 nan 8.270 nan 0.000 0.544 63 K N -0.272 120.090 120.400 -0.063 0.000 2.319 63 K HA 0.044 4.364 4.320 -0.000 0.000 0.265 63 K C -0.414 176.139 176.600 -0.078 0.000 1.000 63 K CA 0.030 56.260 56.287 -0.095 0.000 0.943 63 K CB 0.470 32.931 32.500 -0.065 0.000 0.950 63 K HN 0.587 nan 8.250 nan 0.000 0.485 64 E N -0.804 119.290 120.200 -0.177 0.000 3.547 64 E HA -0.221 4.129 4.350 -0.000 0.000 0.300 64 E C -0.651 176.009 176.600 0.100 0.000 0.857 64 E CA 1.057 57.423 56.400 -0.056 0.000 1.039 64 E CB -1.270 28.552 29.700 0.204 0.000 1.524 64 E HN 0.667 nan 8.360 nan 0.000 0.457 65 S N -0.080 115.594 115.700 -0.043 0.000 2.587 65 S HA 0.292 4.762 4.470 -0.000 0.000 0.260 65 S C 0.326 174.965 174.600 0.065 0.000 1.353 65 S CA 0.163 58.372 58.200 0.015 0.000 0.995 65 S CB 1.022 64.119 63.200 -0.171 0.000 0.912 65 S HN 0.178 nan 8.310 nan 0.000 0.568 66 T N 2.210 116.831 114.554 0.113 0.000 2.890 66 T HA 0.475 4.825 4.350 -0.000 0.000 0.295 66 T C -0.785 173.877 174.700 -0.062 0.000 0.993 66 T CA -0.490 61.654 62.100 0.073 0.000 0.979 66 T CB 0.607 69.537 68.868 0.103 0.000 0.967 66 T HN 0.169 nan 8.240 nan 0.000 0.441 67 L N 2.789 123.917 121.223 -0.157 0.000 2.431 67 L HA 0.545 4.885 4.340 -0.000 0.000 0.260 67 L C 0.365 177.027 176.870 -0.345 0.000 1.098 67 L CA -0.653 54.088 54.840 -0.166 0.000 0.800 67 L CB 0.587 42.568 42.059 -0.131 0.000 1.210 67 L HN 0.569 nan 8.230 nan 0.000 0.465 68 H N 1.267 120.386 119.070 0.082 0.000 2.547 68 H HA 0.469 5.025 4.556 -0.000 0.000 0.342 68 H C -1.177 174.168 175.328 0.028 0.000 1.048 68 H CA -0.775 55.306 56.048 0.055 0.000 1.204 68 H CB 2.117 31.911 29.762 0.053 0.000 1.493 68 H HN 0.236 nan 8.280 nan 0.000 0.511 69 L N 3.775 125.076 121.223 0.130 0.000 2.309 69 L HA 0.450 4.790 4.340 -0.000 0.000 0.282 69 L C -0.973 175.939 176.870 0.069 0.000 1.036 69 L CA -0.602 54.282 54.840 0.072 0.000 0.806 69 L CB 1.415 43.501 42.059 0.045 0.000 1.220 69 L HN 0.339 nan 8.230 nan 0.000 0.429 70 V N 6.067 126.009 119.914 0.045 0.000 2.488 70 V HA 0.354 4.474 4.120 -0.000 0.000 0.293 70 V C -0.135 175.971 176.094 0.021 0.000 1.027 70 V CA -0.742 61.576 62.300 0.031 0.000 0.862 70 V CB 1.491 33.329 31.823 0.025 0.000 1.008 70 V HN 0.587 nan 8.190 nan 0.000 0.428 71 L N 4.701 125.935 121.223 0.018 0.000 2.453 71 L HA 0.529 4.869 4.340 -0.000 0.000 0.261 71 L C 0.957 177.833 176.870 0.010 0.000 1.179 71 L CA 0.086 54.934 54.840 0.013 0.000 0.813 71 L CB 1.239 43.305 42.059 0.012 0.000 1.110 71 L HN 0.795 nan 8.230 nan 0.000 0.466 72 R N 0.000 120.505 120.500 0.008 0.000 2.786 72 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 72 R CA 0.000 56.104 56.100 0.006 0.000 0.921 72 R CB 0.000 30.304 30.300 0.006 0.000 0.687 72 R HN 0.000 nan 8.270 nan 0.000 0.535