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 3oj3_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV L 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 0.000 176.239 176.300 -0.102 0.000 0.000 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.000 1 M CB 0.000 32.553 32.600 -0.079 0.000 0.000 2 Q N 1.874 121.585 119.800 -0.148 0.000 2.340 2 Q HA 0.789 5.127 4.340 -0.003 0.000 0.276 2 Q C -2.089 173.681 176.000 -0.383 0.000 1.048 2 Q CA -0.824 54.852 55.803 -0.212 0.000 0.832 2 Q CB 2.988 31.622 28.738 -0.174 0.000 1.373 2 Q HN 0.880 nan 8.270 nan 0.000 0.409 3 I N -1.646 118.666 120.570 -0.430 0.000 3.239 3 I HA 0.706 4.874 4.170 -0.003 0.000 0.314 3 I C -1.391 174.366 176.117 -0.600 0.000 1.126 3 I CA -1.256 59.689 61.300 -0.591 0.000 0.973 3 I CB 1.812 39.631 38.000 -0.302 0.000 1.252 3 I HN 0.431 nan 8.210 nan 0.000 0.463 4 F N 1.951 121.880 119.950 -0.034 0.000 2.469 4 F HA 0.727 5.253 4.527 -0.002 0.000 0.332 4 F C -0.224 175.536 175.800 -0.067 0.000 1.103 4 F CA -1.094 56.879 58.000 -0.045 0.000 0.979 4 F CB 1.900 40.873 39.000 -0.045 0.000 1.137 4 F HN 0.090 nan 8.300 nan 0.000 0.463 5 V N 2.953 122.932 119.914 0.109 0.000 2.448 5 V HA 0.442 4.560 4.120 -0.003 0.000 0.295 5 V C -0.463 175.621 176.094 -0.017 0.000 1.025 5 V CA -1.062 61.248 62.300 0.016 0.000 0.859 5 V CB 1.748 33.575 31.823 0.007 0.000 0.988 5 V HN 0.658 nan 8.190 nan 0.000 0.431 6 K N 2.847 123.180 120.400 -0.112 0.000 2.450 6 K HA 0.526 4.844 4.320 -0.003 0.000 0.257 6 K C 0.268 176.861 176.600 -0.012 0.000 0.953 6 K CA -0.402 55.810 56.287 -0.126 0.000 0.844 6 K CB 1.793 34.093 32.500 -0.334 0.000 1.103 6 K HN 0.923 nan 8.250 nan 0.000 0.429 7 T N 0.182 114.759 114.554 0.039 0.000 2.726 7 T HA 0.149 4.497 4.350 -0.003 0.000 0.294 7 T C 1.458 176.235 174.700 0.128 0.000 1.013 7 T CA -0.463 61.683 62.100 0.078 0.000 0.996 7 T CB 0.467 69.362 68.868 0.045 0.000 1.016 7 T HN 0.497 nan 8.240 nan 0.000 0.529 8 L N 0.769 122.054 121.223 0.103 0.000 2.131 8 L HA 0.000 4.338 4.340 -0.003 0.000 0.206 8 L C 3.309 180.211 176.870 0.054 0.000 1.087 8 L CA 1.475 56.365 54.840 0.083 0.000 0.767 8 L CB -1.147 40.936 42.059 0.040 0.000 0.917 8 L HN 1.046 nan 8.230 nan 0.000 0.441 9 T N -2.696 111.883 114.554 0.040 0.000 2.685 9 T HA -0.151 4.197 4.350 -0.003 0.000 0.268 9 T C 1.528 176.244 174.700 0.027 0.000 1.034 9 T CA 1.809 63.925 62.100 0.026 0.000 1.149 9 T CB -0.170 68.710 68.868 0.020 0.000 0.860 9 T HN 0.532 nan 8.240 nan 0.000 0.449 10 G N 0.953 109.774 108.800 0.034 0.000 3.134 10 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.195 10 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.195 10 G C 0.053 174.961 174.900 0.014 0.000 1.054 10 G CA 0.067 45.183 45.100 0.027 0.000 0.828 10 G HN 0.788 nan 8.290 nan 0.000 0.462 11 K N 2.189 122.596 120.400 0.012 0.000 2.477 11 K HA 0.263 4.581 4.320 -0.003 0.000 0.275 11 K C -0.423 176.178 176.600 0.003 0.000 1.054 11 K CA 1.069 57.360 56.287 0.006 0.000 1.135 11 K CB -0.032 32.474 32.500 0.010 0.000 0.854 11 K HN 0.200 nan 8.250 nan 0.000 0.484 12 T N 4.988 119.538 114.554 -0.006 0.000 2.929 12 T HA 0.567 4.915 4.350 -0.003 0.000 0.284 12 T C -0.259 174.453 174.700 0.021 0.000 1.014 12 T CA -0.602 61.494 62.100 -0.006 0.000 1.051 12 T CB 0.766 69.609 68.868 -0.042 0.000 1.028 12 T HN 0.509 nan 8.240 nan 0.000 0.485 13 I N 1.315 121.915 120.570 0.050 0.000 2.569 13 I HA 0.299 4.467 4.170 -0.003 0.000 0.290 13 I C -0.037 176.147 176.117 0.113 0.000 1.088 13 I CA -0.577 60.759 61.300 0.060 0.000 1.047 13 I CB 2.490 40.511 38.000 0.035 0.000 1.237 13 I HN 0.479 nan 8.210 nan 0.000 0.421 14 T N 6.280 120.904 114.554 0.118 0.000 2.837 14 T HA 0.634 4.982 4.350 -0.003 0.000 0.285 14 T C -0.617 174.098 174.700 0.025 0.000 0.984 14 T CA -0.270 61.906 62.100 0.127 0.000 1.049 14 T CB 0.810 69.778 68.868 0.167 0.000 0.947 14 T HN 0.104 nan 8.240 nan 0.000 0.472 15 L N 2.938 124.138 121.223 -0.038 0.000 2.362 15 L HA 0.532 4.870 4.340 -0.003 0.000 0.271 15 L C -0.110 176.710 176.870 -0.084 0.000 1.002 15 L CA -0.740 54.068 54.840 -0.053 0.000 0.818 15 L CB 1.954 43.978 42.059 -0.058 0.000 1.298 15 L HN 0.548 nan 8.230 nan 0.000 0.420 16 E N 2.083 122.247 120.200 -0.060 0.000 2.146 16 E HA 0.623 4.971 4.350 -0.003 0.000 0.282 16 E C -1.133 175.430 176.600 -0.062 0.000 0.989 16 E CA -0.385 55.976 56.400 -0.065 0.000 0.799 16 E CB 0.989 30.663 29.700 -0.043 0.000 1.088 16 E HN 0.380 nan 8.360 nan 0.000 0.397 17 V N 0.790 120.659 119.914 -0.075 0.000 3.160 17 V HA 0.674 4.792 4.120 -0.003 0.000 0.310 17 V C -0.638 175.419 176.094 -0.061 0.000 1.181 17 V CA -1.020 61.241 62.300 -0.066 0.000 1.047 17 V CB 2.122 33.898 31.823 -0.079 0.000 1.068 17 V HN 0.505 nan 8.190 nan 0.000 0.441 18 E N 1.404 121.574 120.200 -0.050 0.000 2.221 18 E HA 0.476 4.824 4.350 -0.003 0.000 0.268 18 E C -2.299 174.273 176.600 -0.046 0.000 0.933 18 E CA -2.176 54.197 56.400 -0.044 0.000 0.809 18 E CB 2.180 31.861 29.700 -0.033 0.000 1.190 18 E HN 0.520 nan 8.360 nan 0.000 0.406 19 P HA -0.106 nan 4.420 nan 0.000 0.228 19 P C 1.067 178.349 177.300 -0.030 0.000 1.151 19 P CA 1.025 64.099 63.100 -0.043 0.000 0.770 19 P CB 0.265 31.942 31.700 -0.038 0.000 0.786 20 S N -2.700 112.984 115.700 -0.026 0.000 2.496 20 S HA 0.001 4.469 4.470 -0.003 0.000 0.224 20 S C 0.749 175.340 174.600 -0.015 0.000 0.996 20 S CA -0.035 58.154 58.200 -0.019 0.000 0.927 20 S CB -0.821 62.368 63.200 -0.018 0.000 0.774 20 S HN 0.007 nan 8.310 nan 0.000 0.524 21 D N 3.773 124.161 120.400 -0.020 0.000 2.455 21 D HA 0.204 4.842 4.640 -0.003 0.000 0.241 21 D C 0.720 177.017 176.300 -0.005 0.000 1.138 21 D CA 0.576 54.566 54.000 -0.017 0.000 0.877 21 D CB 1.173 41.957 40.800 -0.027 0.000 1.187 21 D HN 0.516 nan 8.370 nan 0.000 0.451 22 T N -0.788 113.767 114.554 0.002 0.000 2.816 22 T HA 0.170 4.518 4.350 -0.003 0.000 0.282 22 T C 1.748 176.457 174.700 0.015 0.000 0.993 22 T CA -0.883 61.227 62.100 0.017 0.000 0.994 22 T CB 0.776 69.653 68.868 0.015 0.000 1.025 22 T HN 0.130 nan 8.240 nan 0.000 0.529 23 I N 0.391 120.980 120.570 0.032 0.000 2.567 23 I HA -0.062 4.106 4.170 -0.003 0.000 0.257 23 I C 2.234 178.354 176.117 0.005 0.000 1.184 23 I CA 1.140 62.449 61.300 0.015 0.000 1.451 23 I CB -1.653 36.364 38.000 0.028 0.000 1.089 23 I HN 0.710 nan 8.210 nan 0.000 0.441 24 E N 0.865 121.071 120.200 0.010 0.000 2.072 24 E HA -0.112 4.236 4.350 -0.003 0.000 0.190 24 E C 2.012 178.611 176.600 -0.001 0.000 0.982 24 E CA 0.673 57.076 56.400 0.005 0.000 0.803 24 E CB -0.225 29.479 29.700 0.008 0.000 0.755 24 E HN 0.396 nan 8.360 nan 0.000 0.453 25 N N 0.256 118.954 118.700 -0.003 0.000 2.091 25 N HA -0.174 4.564 4.740 -0.003 0.000 0.193 25 N C 1.744 177.246 175.510 -0.014 0.000 1.021 25 N CA 1.481 54.526 53.050 -0.008 0.000 0.862 25 N CB -0.002 38.479 38.487 -0.011 0.000 1.018 25 N HN 0.044 nan 8.380 nan 0.000 0.429 26 V N 1.505 121.409 119.914 -0.017 0.000 2.346 26 V HA -0.140 3.978 4.120 -0.003 0.000 0.244 26 V C 2.174 178.257 176.094 -0.017 0.000 1.037 26 V CA 1.325 63.611 62.300 -0.024 0.000 1.029 26 V CB -0.304 31.498 31.823 -0.036 0.000 0.663 26 V HN 0.237 nan 8.190 nan 0.000 0.454 27 K N 0.485 120.878 120.400 -0.012 0.000 2.152 27 K HA -0.180 4.138 4.320 -0.003 0.000 0.206 27 K C 2.252 178.849 176.600 -0.005 0.000 1.048 27 K CA 1.506 57.789 56.287 -0.007 0.000 0.933 27 K CB -0.399 32.100 32.500 -0.003 0.000 0.721 27 K HN 0.486 nan 8.250 nan 0.000 0.447 28 A N 1.903 124.720 122.820 -0.005 0.000 1.898 28 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 28 A C 1.835 179.415 177.584 -0.006 0.000 1.181 28 A CA 1.425 53.459 52.037 -0.005 0.000 0.620 28 A CB -0.237 18.761 19.000 -0.005 0.000 0.819 28 A HN 0.197 nan 8.150 nan 0.000 0.442 29 K N -0.482 119.912 120.400 -0.010 0.000 2.211 29 K HA 0.001 4.319 4.320 -0.003 0.000 0.203 29 K C 1.681 178.276 176.600 -0.008 0.000 1.050 29 K CA 1.292 57.573 56.287 -0.011 0.000 0.945 29 K CB -0.277 32.213 32.500 -0.017 0.000 0.732 29 K HN 0.553 nan 8.250 nan 0.000 0.451 30 I N 0.827 121.393 120.570 -0.006 0.000 2.406 30 I HA -0.215 3.953 4.170 -0.003 0.000 0.249 30 I C 2.712 178.829 176.117 0.000 0.000 1.122 30 I CA 0.843 62.142 61.300 -0.002 0.000 1.431 30 I CB -0.180 37.819 38.000 -0.002 0.000 1.087 30 I HN 0.215 nan 8.210 nan 0.000 0.424 31 Q N 1.134 120.934 119.800 -0.000 0.000 2.181 31 Q HA -0.247 4.091 4.340 -0.003 0.000 0.205 31 Q C 1.492 177.493 176.000 0.001 0.000 0.980 31 Q CA 1.864 57.668 55.803 0.001 0.000 0.862 31 Q CB 0.131 28.869 28.738 0.001 0.000 0.905 31 Q HN 0.441 nan 8.270 nan 0.000 0.429 32 D N 0.414 120.814 120.400 -0.001 0.000 2.085 32 D HA -0.114 4.524 4.640 -0.003 0.000 0.199 32 D C 1.494 177.795 176.300 0.001 0.000 0.981 32 D CA 1.287 55.287 54.000 -0.000 0.000 0.834 32 D CB -0.075 40.724 40.800 -0.002 0.000 0.992 32 D HN 0.258 nan 8.370 nan 0.000 0.457 33 K N 0.171 120.572 120.400 0.001 0.000 2.439 33 K HA -0.010 4.308 4.320 -0.003 0.000 0.197 33 K C 0.662 177.265 176.600 0.005 0.000 1.041 33 K CA 0.764 57.053 56.287 0.003 0.000 0.970 33 K CB 0.371 32.874 32.500 0.004 0.000 0.773 33 K HN 0.120 nan 8.250 nan 0.000 0.479 34 E N -0.986 119.216 120.200 0.005 0.000 2.794 34 E HA 0.066 4.414 4.350 -0.003 0.000 0.203 34 E C 0.423 177.027 176.600 0.005 0.000 0.953 34 E CA 0.234 56.637 56.400 0.006 0.000 1.284 34 E CB 1.275 30.980 29.700 0.008 0.000 1.077 34 E HN 0.319 nan 8.360 nan 0.000 0.508 35 G N 2.367 111.170 108.800 0.004 0.000 2.233 35 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.270 35 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.270 35 G C 0.404 175.307 174.900 0.004 0.000 1.011 35 G CA 0.767 45.869 45.100 0.004 0.000 0.762 35 G HN 0.295 nan 8.290 nan 0.000 0.511 36 I N 0.815 121.388 120.570 0.005 0.000 2.396 36 I HA 0.301 4.469 4.170 -0.003 0.000 0.292 36 I C -2.018 174.101 176.117 0.005 0.000 0.999 36 I CA -2.596 58.707 61.300 0.006 0.000 1.310 36 I CB 1.483 39.488 38.000 0.007 0.000 1.404 36 I HN -0.171 nan 8.210 nan 0.000 0.496 37 P HA 0.149 nan 4.420 nan 0.000 0.271 37 P C -2.166 175.137 177.300 0.005 0.000 1.226 37 P CA -1.335 61.768 63.100 0.004 0.000 0.765 37 P CB 0.239 31.942 31.700 0.005 0.000 0.835 38 P HA -0.169 nan 4.420 nan 0.000 0.229 38 P C 0.774 178.078 177.300 0.006 0.000 1.150 38 P CA 1.272 64.374 63.100 0.004 0.000 0.765 38 P CB -0.118 31.584 31.700 0.003 0.000 0.783 39 D N -1.254 119.150 120.400 0.006 0.000 2.333 39 D HA -0.108 4.530 4.640 -0.003 0.000 0.208 39 D C 1.544 177.848 176.300 0.007 0.000 0.984 39 D CA 0.824 54.828 54.000 0.007 0.000 0.873 39 D CB -0.728 40.075 40.800 0.006 0.000 0.935 39 D HN 0.218 nan 8.370 nan 0.000 0.521 40 Q N -0.289 119.516 119.800 0.007 0.000 2.402 40 Q HA 0.095 4.433 4.340 -0.003 0.000 0.206 40 Q C 0.278 176.284 176.000 0.010 0.000 0.919 40 Q CA 0.165 55.973 55.803 0.008 0.000 0.923 40 Q CB 0.434 29.177 28.738 0.008 0.000 1.048 40 Q HN 0.407 nan 8.270 nan 0.000 0.515 41 Q N 1.241 121.047 119.800 0.009 0.000 2.286 41 Q HA 0.257 4.595 4.340 -0.003 0.000 0.257 41 Q C -0.509 175.497 176.000 0.010 0.000 0.941 41 Q CA 0.045 55.855 55.803 0.010 0.000 0.912 41 Q CB 0.870 29.612 28.738 0.007 0.000 1.192 41 Q HN -0.115 nan 8.270 nan 0.000 0.410 42 R N 2.986 123.494 120.500 0.014 0.000 2.388 42 R HA 0.432 4.770 4.340 -0.003 0.000 0.314 42 R C -0.853 175.457 176.300 0.017 0.000 0.959 42 R CA -0.474 55.634 56.100 0.013 0.000 0.851 42 R CB 0.878 31.186 30.300 0.014 0.000 1.168 42 R HN 0.590 nan 8.270 nan 0.000 0.472 43 L N 4.506 125.732 121.223 0.005 0.000 2.334 43 L HA 0.584 4.922 4.340 -0.003 0.000 0.277 43 L C 0.162 177.037 176.870 0.008 0.000 1.075 43 L CA -0.587 54.257 54.840 0.007 0.000 0.804 43 L CB 1.067 43.112 42.059 -0.024 0.000 1.174 43 L HN 0.410 nan 8.230 nan 0.000 0.438 44 I N 2.802 123.406 120.570 0.057 0.000 2.533 44 I HA 0.346 4.514 4.170 -0.003 0.000 0.290 44 I C -1.179 175.036 176.117 0.163 0.000 1.056 44 I CA -0.438 60.906 61.300 0.073 0.000 1.057 44 I CB 2.316 40.356 38.000 0.067 0.000 1.240 44 I HN 0.334 nan 8.210 nan 0.000 0.423 45 F N 6.122 126.040 119.950 -0.054 0.000 2.507 45 F HA 0.678 5.203 4.527 -0.003 0.000 0.328 45 F C 0.631 176.433 175.800 0.004 0.000 1.136 45 F CA -0.857 57.126 58.000 -0.029 0.000 0.930 45 F CB 1.673 40.613 39.000 -0.099 0.000 1.166 45 F HN 0.677 nan 8.300 nan 0.000 0.436 46 A N 4.284 126.723 122.820 -0.635 0.000 2.415 46 A HA 0.137 4.455 4.320 -0.003 0.000 0.292 46 A C 1.696 179.135 177.584 -0.240 0.000 1.452 46 A CA 1.602 53.322 52.037 -0.527 0.000 0.750 46 A CB -2.079 16.429 19.000 -0.819 0.000 1.099 46 A HN 2.705 nan 8.150 nan 0.000 0.391 47 G N -1.427 107.295 108.800 -0.130 0.000 2.212 47 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.266 47 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.266 47 G C 0.243 175.122 174.900 -0.035 0.000 0.978 47 G CA 1.476 46.533 45.100 -0.073 0.000 0.632 47 G HN 1.420 nan 8.290 nan 0.000 0.537 48 K N 0.678 121.065 120.400 -0.022 0.000 2.159 48 K HA 0.493 4.811 4.320 -0.003 0.000 0.266 48 K C 0.231 176.838 176.600 0.011 0.000 0.975 48 K CA -0.638 55.663 56.287 0.024 0.000 0.865 48 K CB 0.795 33.346 32.500 0.086 0.000 1.087 48 K HN 0.243 nan 8.250 nan 0.000 0.446 49 Q N 4.711 124.519 119.800 0.013 0.000 2.286 49 Q HA 0.178 4.516 4.340 -0.003 0.000 0.257 49 Q C -0.799 175.174 176.000 -0.045 0.000 0.941 49 Q CA -0.489 55.309 55.803 -0.008 0.000 0.912 49 Q CB 0.729 29.472 28.738 0.009 0.000 1.192 49 Q HN 0.565 nan 8.270 nan 0.000 0.410 50 L N 4.010 125.150 121.223 -0.139 0.000 2.361 50 L HA 0.210 4.548 4.340 -0.003 0.000 0.278 50 L C 0.468 177.320 176.870 -0.030 0.000 1.113 50 L CA 0.066 54.737 54.840 -0.281 0.000 0.849 50 L CB 0.502 42.338 42.059 -0.372 0.000 1.155 50 L HN 0.693 nan 8.230 nan 0.000 0.452 51 E N 3.213 123.500 120.200 0.145 0.000 2.283 51 E HA 0.082 4.430 4.350 -0.003 0.000 0.278 51 E C -0.784 175.893 176.600 0.129 0.000 1.027 51 E CA -0.920 55.568 56.400 0.147 0.000 0.843 51 E CB 1.078 30.886 29.700 0.179 0.000 1.062 51 E HN 0.440 nan 8.360 nan 0.000 0.401 52 D N 2.578 123.023 120.400 0.075 0.000 2.443 52 D HA 0.163 4.801 4.640 -0.003 0.000 0.239 52 D C 0.925 177.260 176.300 0.058 0.000 1.136 52 D CA 1.606 55.640 54.000 0.056 0.000 0.879 52 D CB 1.152 41.973 40.800 0.035 0.000 1.195 52 D HN 0.814 nan 8.370 nan 0.000 0.443 53 G N 1.991 110.821 108.800 0.050 0.000 2.194 53 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.236 53 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.236 53 G C 0.449 175.372 174.900 0.039 0.000 0.987 53 G CA -0.190 44.931 45.100 0.036 0.000 0.635 53 G HN 0.503 nan 8.290 nan 0.000 0.520 54 R N 0.514 121.058 120.500 0.074 0.000 2.758 54 R HA 0.683 5.021 4.340 -0.003 0.000 0.265 54 R C 0.503 176.861 176.300 0.096 0.000 1.016 54 R CA 0.099 56.239 56.100 0.066 0.000 1.040 54 R CB 1.141 31.481 30.300 0.067 0.000 1.152 54 R HN 0.381 nan 8.270 nan 0.000 0.503 55 T N -2.303 112.286 114.554 0.057 0.000 2.936 55 T HA 0.309 4.657 4.350 -0.003 0.000 0.282 55 T C 1.619 176.387 174.700 0.114 0.000 1.003 55 T CA -0.913 61.222 62.100 0.058 0.000 1.005 55 T CB 0.786 69.659 68.868 0.009 0.000 1.097 55 T HN 0.435 nan 8.240 nan 0.000 0.532 56 L N 1.071 122.326 121.223 0.053 0.000 2.012 56 L HA -0.124 4.214 4.340 -0.003 0.000 0.210 56 L C 3.214 180.098 176.870 0.022 0.000 1.073 56 L CA 1.912 56.765 54.840 0.021 0.000 0.748 56 L CB -0.964 41.056 42.059 -0.066 0.000 0.891 56 L HN 0.958 nan 8.230 nan 0.000 0.431 57 S N -0.979 114.717 115.700 -0.007 0.000 2.400 57 S HA -0.213 4.255 4.470 -0.003 0.000 0.232 57 S C 1.516 176.098 174.600 -0.030 0.000 1.025 57 S CA 1.401 59.590 58.200 -0.019 0.000 0.993 57 S CB -0.512 62.673 63.200 -0.025 0.000 0.808 57 S HN 0.370 nan 8.310 nan 0.000 0.478 58 D N 0.397 120.758 120.400 -0.065 0.000 2.311 58 D HA -0.041 4.597 4.640 -0.003 0.000 0.212 58 D C 0.711 176.826 176.300 -0.309 0.000 0.972 58 D CA 1.015 54.894 54.000 -0.202 0.000 0.887 58 D CB -0.247 40.374 40.800 -0.298 0.000 0.915 58 D HN 0.627 nan 8.370 nan 0.000 0.497 59 Y N -0.278 120.013 120.300 -0.015 0.000 2.481 59 Y HA 0.180 4.729 4.550 -0.002 0.000 0.247 59 Y C 0.658 176.577 175.900 0.032 0.000 1.151 59 Y CA -0.375 57.738 58.100 0.022 0.000 1.238 59 Y CB -0.084 38.365 38.460 -0.018 0.000 1.179 59 Y HN -0.099 nan 8.280 nan 0.000 0.524 60 N N 1.171 119.925 118.700 0.090 0.000 2.740 60 N HA -0.223 4.515 4.740 -0.003 0.000 0.248 60 N C -0.877 174.645 175.510 0.019 0.000 1.062 60 N CA -0.062 53.028 53.050 0.067 0.000 0.704 60 N CB -0.955 37.598 38.487 0.110 0.000 0.968 60 N HN 0.258 nan 8.380 nan 0.000 0.547 61 I N 1.846 122.323 120.570 -0.156 0.000 2.337 61 I HA 0.104 4.272 4.170 -0.003 0.000 0.291 61 I C 0.721 176.731 176.117 -0.180 0.000 1.046 61 I CA 0.021 61.089 61.300 -0.386 0.000 1.324 61 I CB 1.226 38.850 38.000 -0.627 0.000 1.409 61 I HN 0.200 nan 8.210 nan 0.000 0.494 62 Q N 5.181 124.919 119.800 -0.103 0.000 2.486 62 Q HA 0.397 4.735 4.340 -0.003 0.000 0.274 62 Q C -0.530 175.423 176.000 -0.078 0.000 1.076 62 Q CA -1.190 54.577 55.803 -0.061 0.000 0.872 62 Q CB 1.468 30.202 28.738 -0.008 0.000 1.383 62 Q HN 0.485 nan 8.270 nan 0.000 0.478 63 K N 0.563 120.921 120.400 -0.071 0.000 2.527 63 K HA -0.084 4.234 4.320 -0.003 0.000 0.278 63 K C -0.588 175.950 176.600 -0.102 0.000 0.981 63 K CA 0.494 56.718 56.287 -0.104 0.000 1.009 63 K CB 0.335 32.790 32.500 -0.075 0.000 0.895 63 K HN 0.681 nan 8.250 nan 0.000 0.493 64 E N -0.527 119.530 120.200 -0.237 0.000 3.801 64 E HA -0.198 4.150 4.350 -0.003 0.000 0.319 64 E C -0.680 175.904 176.600 -0.027 0.000 0.784 64 E CA 0.799 57.055 56.400 -0.241 0.000 1.183 64 E CB -1.337 28.412 29.700 0.081 0.000 1.601 64 E HN 0.736 nan 8.360 nan 0.000 0.441 65 S N 0.393 116.062 115.700 -0.052 0.000 2.589 65 S HA 0.238 4.706 4.470 -0.003 0.000 0.265 65 S C 0.286 174.979 174.600 0.156 0.000 1.342 65 S CA 0.190 58.454 58.200 0.108 0.000 1.005 65 S CB 1.103 64.327 63.200 0.040 0.000 0.909 65 S HN 0.172 nan 8.310 nan 0.000 0.555 66 T N 3.009 117.730 114.554 0.279 0.000 2.786 66 T HA 0.499 4.847 4.350 -0.003 0.000 0.283 66 T C -0.428 174.400 174.700 0.213 0.000 0.992 66 T CA -0.489 61.744 62.100 0.222 0.000 0.954 66 T CB 0.329 69.295 68.868 0.163 0.000 0.934 66 T HN 0.326 nan 8.240 nan 0.000 0.440 67 L N 2.815 124.097 121.223 0.099 0.000 2.344 67 L HA 0.601 4.939 4.340 -0.003 0.000 0.272 67 L C -0.143 176.705 176.870 -0.037 0.000 1.035 67 L CA -1.121 53.786 54.840 0.112 0.000 0.807 67 L CB 1.051 43.142 42.059 0.053 0.000 1.237 67 L HN 0.631 nan 8.230 nan 0.000 0.442 68 H N 1.010 120.125 119.070 0.075 0.000 2.472 68 H HA 0.478 5.032 4.556 -0.003 0.000 0.338 68 H C -0.899 174.447 175.328 0.030 0.000 1.133 68 H CA -0.524 55.551 56.048 0.046 0.000 1.216 68 H CB 2.056 31.836 29.762 0.031 0.000 1.497 68 H HN 0.250 nan 8.280 nan 0.000 0.500 69 L N 4.167 125.470 121.223 0.134 0.000 2.265 69 L HA 0.425 4.763 4.340 -0.003 0.000 0.289 69 L C -1.184 175.733 176.870 0.078 0.000 1.033 69 L CA -0.342 54.545 54.840 0.078 0.000 0.814 69 L CB 0.558 42.644 42.059 0.045 0.000 1.203 69 L HN 0.415 nan 8.230 nan 0.000 0.423 70 V N 5.560 125.508 119.914 0.056 0.000 2.881 70 V HA 0.610 4.728 4.120 -0.003 0.000 0.316 70 V C -0.131 175.978 176.094 0.026 0.000 1.070 70 V CA -0.643 61.680 62.300 0.038 0.000 0.976 70 V CB 1.893 33.732 31.823 0.027 0.000 1.038 70 V HN 0.649 nan 8.190 nan 0.000 0.446 71 L N 0.000 121.235 121.223 0.019 0.000 0.000 71 L HA 0.000 4.338 4.340 -0.003 0.000 0.000 71 L CA 0.000 54.849 54.840 0.015 0.000 0.000 71 L CB 0.000 42.068 42.059 0.014 0.000 0.000 71 L HN 0.000 nan 8.230 nan 0.000 0.000