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 3ihp_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 176.226 176.300 -0.123 0.000 0.000 1 M CA 0.000 55.250 55.300 -0.084 0.000 0.000 1 M CB 0.000 32.552 32.600 -0.079 0.000 0.000 2 Q N 2.821 122.520 119.800 -0.168 0.000 2.274 2 Q HA 0.866 5.206 4.340 -0.000 0.000 0.260 2 Q C -1.066 174.697 176.000 -0.395 0.000 0.974 2 Q CA -0.865 54.776 55.803 -0.270 0.000 0.876 2 Q CB 2.549 31.109 28.738 -0.298 0.000 1.297 2 Q HN 0.829 nan 8.270 nan 0.000 0.446 3 I N -2.024 118.278 120.570 -0.446 0.000 3.145 3 I HA 0.691 4.861 4.170 -0.000 0.000 0.313 3 I C -1.366 174.417 176.117 -0.557 0.000 1.122 3 I CA -1.486 59.541 61.300 -0.455 0.000 0.987 3 I CB 1.889 39.747 38.000 -0.236 0.000 1.236 3 I HN 0.567 nan 8.210 nan 0.000 0.453 4 F N 1.689 121.607 119.950 -0.054 0.000 2.538 4 F HA 0.765 5.292 4.527 -0.000 0.000 0.325 4 F C -0.404 175.353 175.800 -0.072 0.000 1.066 4 F CA -1.029 56.939 58.000 -0.053 0.000 0.946 4 F CB 2.306 41.281 39.000 -0.043 0.000 1.199 4 F HN 0.111 nan 8.300 nan 0.000 0.473 5 V N 2.068 122.053 119.914 0.119 0.000 2.569 5 V HA 0.308 4.428 4.120 -0.000 0.000 0.301 5 V C -0.641 175.431 176.094 -0.036 0.000 1.044 5 V CA -1.175 61.131 62.300 0.010 0.000 0.874 5 V CB 1.814 33.635 31.823 -0.002 0.000 1.002 5 V HN 0.608 nan 8.190 nan 0.000 0.424 6 K N 2.897 123.206 120.400 -0.151 0.000 2.285 6 K HA 0.469 4.789 4.320 -0.000 0.000 0.286 6 K C 0.229 176.782 176.600 -0.079 0.000 1.072 6 K CA -0.052 56.134 56.287 -0.169 0.000 0.913 6 K CB 0.750 33.024 32.500 -0.377 0.000 1.067 6 K HN 0.804 nan 8.250 nan 0.000 0.479 7 T N 4.057 118.589 114.554 -0.037 0.000 2.788 7 T HA 0.111 4.461 4.350 -0.000 0.000 0.287 7 T C 1.476 176.176 174.700 -0.001 0.000 1.007 7 T CA -0.452 61.642 62.100 -0.011 0.000 1.005 7 T CB 0.562 69.427 68.868 -0.006 0.000 1.012 7 T HN 0.537 nan 8.240 nan 0.000 0.530 8 L N 0.834 122.063 121.223 0.009 0.000 2.291 8 L HA -0.042 4.298 4.340 -0.000 0.000 0.214 8 L C 2.806 179.682 176.870 0.010 0.000 1.120 8 L CA 0.840 55.690 54.840 0.015 0.000 0.799 8 L CB -0.784 41.284 42.059 0.016 0.000 0.925 8 L HN 0.729 nan 8.230 nan 0.000 0.446 9 T N -0.479 114.078 114.554 0.005 0.000 2.803 9 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 9 T C 1.625 176.326 174.700 0.002 0.000 1.052 9 T CA 1.608 63.710 62.100 0.003 0.000 1.136 9 T CB -0.195 68.674 68.868 0.001 0.000 0.864 9 T HN 0.703 nan 8.240 nan 0.000 0.467 10 G N 0.774 109.574 108.800 0.000 0.000 2.313 10 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 10 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 10 G C 0.258 175.148 174.900 -0.016 0.000 1.023 10 G CA 0.117 45.215 45.100 -0.004 0.000 0.626 10 G HN 0.591 nan 8.290 nan 0.000 0.503 11 K N 1.992 122.384 120.400 -0.012 0.000 2.511 11 K HA 0.345 4.665 4.320 -0.000 0.000 0.280 11 K C -0.390 176.199 176.600 -0.019 0.000 1.008 11 K CA 0.938 57.217 56.287 -0.013 0.000 1.050 11 K CB 0.060 32.557 32.500 -0.005 0.000 0.889 11 K HN 0.171 nan 8.250 nan 0.000 0.484 12 T N 5.973 120.513 114.554 -0.023 0.000 2.767 12 T HA 0.379 4.729 4.350 -0.000 0.000 0.284 12 T C 0.036 174.762 174.700 0.044 0.000 0.973 12 T CA -0.682 61.409 62.100 -0.014 0.000 0.996 12 T CB 0.277 69.104 68.868 -0.068 0.000 0.927 12 T HN 0.598 nan 8.240 nan 0.000 0.456 13 I N 0.538 121.153 120.570 0.075 0.000 2.910 13 I HA 0.839 5.009 4.170 -0.000 0.000 0.310 13 I C 0.136 176.338 176.117 0.141 0.000 1.043 13 I CA -0.989 60.364 61.300 0.089 0.000 1.053 13 I CB 2.317 40.339 38.000 0.037 0.000 1.242 13 I HN 0.565 nan 8.210 nan 0.000 0.452 14 T N 2.570 117.174 114.554 0.084 0.000 2.895 14 T HA 0.749 5.099 4.350 -0.000 0.000 0.283 14 T C -0.515 174.143 174.700 -0.071 0.000 1.014 14 T CA -0.720 61.361 62.100 -0.032 0.000 1.037 14 T CB 1.505 70.334 68.868 -0.065 0.000 1.006 14 T HN 0.612 nan 8.240 nan 0.000 0.468 15 L N 0.970 122.114 121.223 -0.131 0.000 2.333 15 L HA 0.616 4.956 4.340 -0.000 0.000 0.263 15 L C -0.094 176.703 176.870 -0.123 0.000 1.014 15 L CA -1.129 53.650 54.840 -0.101 0.000 0.820 15 L CB 2.298 44.307 42.059 -0.083 0.000 1.352 15 L HN 0.730 nan 8.230 nan 0.000 0.421 16 E N 1.646 121.794 120.200 -0.087 0.000 2.109 16 E HA 0.556 4.906 4.350 -0.000 0.000 0.278 16 E C -1.304 175.253 176.600 -0.070 0.000 0.954 16 E CA -0.521 55.830 56.400 -0.082 0.000 0.779 16 E CB 1.521 31.185 29.700 -0.060 0.000 1.093 16 E HN 0.437 nan 8.360 nan 0.000 0.401 17 V N 0.802 120.670 119.914 -0.077 0.000 3.159 17 V HA 0.628 4.748 4.120 -0.000 0.000 0.308 17 V C -1.014 175.046 176.094 -0.057 0.000 1.190 17 V CA -1.001 61.260 62.300 -0.065 0.000 1.037 17 V CB 2.167 33.945 31.823 -0.076 0.000 1.060 17 V HN 0.483 nan 8.190 nan 0.000 0.437 18 E N 1.523 121.697 120.200 -0.044 0.000 2.277 18 E HA 0.484 4.834 4.350 -0.000 0.000 0.266 18 E C -2.367 174.214 176.600 -0.032 0.000 0.901 18 E CA -2.041 54.337 56.400 -0.036 0.000 0.782 18 E CB 2.224 31.907 29.700 -0.027 0.000 1.228 18 E HN 0.471 nan 8.360 nan 0.000 0.424 19 P HA -0.174 nan 4.420 nan 0.000 0.217 19 P C 1.241 178.534 177.300 -0.011 0.000 1.148 19 P CA 1.552 64.640 63.100 -0.021 0.000 0.828 19 P CB 0.222 31.912 31.700 -0.017 0.000 0.783 20 S N -2.431 113.262 115.700 -0.012 0.000 2.555 20 S HA -0.038 4.432 4.470 -0.000 0.000 0.230 20 S C 0.688 175.286 174.600 -0.003 0.000 0.978 20 S CA 0.140 58.335 58.200 -0.007 0.000 0.934 20 S CB -1.002 62.193 63.200 -0.009 0.000 0.766 20 S HN 0.030 nan 8.310 nan 0.000 0.533 21 D N 3.615 124.012 120.400 -0.006 0.000 2.455 21 D HA 0.191 4.831 4.640 -0.000 0.000 0.241 21 D C 0.718 177.025 176.300 0.011 0.000 1.138 21 D CA 0.569 54.567 54.000 -0.004 0.000 0.877 21 D CB 1.254 42.045 40.800 -0.014 0.000 1.187 21 D HN 0.520 nan 8.370 nan 0.000 0.451 22 T N -0.512 114.050 114.554 0.014 0.000 2.828 22 T HA 0.169 4.519 4.350 -0.000 0.000 0.290 22 T C 1.637 176.357 174.700 0.034 0.000 1.019 22 T CA -0.727 61.392 62.100 0.031 0.000 1.031 22 T CB 0.804 69.687 68.868 0.025 0.000 1.001 22 T HN 0.091 nan 8.240 nan 0.000 0.531 23 I N 1.288 121.892 120.570 0.056 0.000 2.179 23 I HA -0.096 4.074 4.170 -0.000 0.000 0.242 23 I C 2.740 178.869 176.117 0.021 0.000 1.088 23 I CA 1.620 62.945 61.300 0.041 0.000 1.357 23 I CB -0.875 37.163 38.000 0.063 0.000 1.051 23 I HN 1.016 nan 8.210 nan 0.000 0.409 24 E N 0.639 120.854 120.200 0.025 0.000 2.113 24 E HA -0.384 3.966 4.350 -0.000 0.000 0.210 24 E C 2.064 178.669 176.600 0.008 0.000 1.040 24 E CA 2.132 58.542 56.400 0.016 0.000 0.847 24 E CB -0.419 29.292 29.700 0.018 0.000 0.755 24 E HN 0.463 nan 8.360 nan 0.000 0.459 25 N N 0.193 118.898 118.700 0.007 0.000 2.084 25 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 25 N C 2.025 177.531 175.510 -0.007 0.000 1.030 25 N CA 1.553 54.603 53.050 -0.000 0.000 0.849 25 N CB -0.314 38.172 38.487 -0.001 0.000 1.012 25 N HN 0.128 nan 8.380 nan 0.000 0.423 26 V N 1.367 121.276 119.914 -0.009 0.000 2.343 26 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 26 V C 2.281 178.366 176.094 -0.016 0.000 1.051 26 V CA 1.504 63.793 62.300 -0.019 0.000 1.036 26 V CB -0.386 31.421 31.823 -0.028 0.000 0.654 26 V HN 0.332 nan 8.190 nan 0.000 0.451 27 K N 0.200 120.595 120.400 -0.009 0.000 2.103 27 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 27 K C 2.254 178.851 176.600 -0.005 0.000 1.048 27 K CA 1.512 57.795 56.287 -0.006 0.000 0.930 27 K CB -0.421 32.079 32.500 -0.000 0.000 0.716 27 K HN 0.496 nan 8.250 nan 0.000 0.444 28 A N 1.597 124.414 122.820 -0.005 0.000 1.972 28 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 28 A C 1.751 179.330 177.584 -0.009 0.000 1.169 28 A CA 1.414 53.448 52.037 -0.005 0.000 0.635 28 A CB -0.183 18.814 19.000 -0.005 0.000 0.810 28 A HN 0.205 nan 8.150 nan 0.000 0.446 29 K N -0.547 119.845 120.400 -0.013 0.000 2.167 29 K HA 0.125 4.445 4.320 -0.000 0.000 0.203 29 K C 1.672 178.263 176.600 -0.015 0.000 1.052 29 K CA 1.030 57.307 56.287 -0.017 0.000 0.956 29 K CB -0.220 32.265 32.500 -0.024 0.000 0.735 29 K HN 0.506 nan 8.250 nan 0.000 0.451 30 I N 1.529 122.091 120.570 -0.014 0.000 2.286 30 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 30 I C 2.818 178.931 176.117 -0.006 0.000 1.115 30 I CA 1.202 62.496 61.300 -0.010 0.000 1.392 30 I CB -0.249 37.745 38.000 -0.009 0.000 1.065 30 I HN 0.268 nan 8.210 nan 0.000 0.418 31 Q N 1.095 120.892 119.800 -0.005 0.000 2.061 31 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 31 Q C 1.730 177.727 176.000 -0.004 0.000 0.984 31 Q CA 2.035 57.836 55.803 -0.004 0.000 0.846 31 Q CB 0.039 28.775 28.738 -0.003 0.000 0.902 31 Q HN 0.441 nan 8.270 nan 0.000 0.421 32 D N 0.266 120.663 120.400 -0.006 0.000 2.104 32 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 32 D C 1.732 178.029 176.300 -0.006 0.000 0.994 32 D CA 1.378 55.374 54.000 -0.006 0.000 0.830 32 D CB -0.060 40.735 40.800 -0.008 0.000 0.959 32 D HN 0.207 nan 8.370 nan 0.000 0.452 33 K N -0.058 120.338 120.400 -0.007 0.000 2.044 33 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 33 K C 1.719 178.318 176.600 -0.002 0.000 1.049 33 K CA 0.883 57.167 56.287 -0.005 0.000 0.945 33 K CB 0.395 32.891 32.500 -0.006 0.000 0.724 33 K HN -0.116 nan 8.250 nan 0.000 0.440 34 E N -1.548 118.651 120.200 -0.002 0.000 2.431 34 E HA 0.107 4.457 4.350 -0.000 0.000 0.200 34 E C 0.956 177.556 176.600 -0.000 0.000 0.995 34 E CA 0.747 57.147 56.400 -0.000 0.000 0.915 34 E CB 1.381 31.081 29.700 0.000 0.000 0.930 34 E HN 0.515 nan 8.360 nan 0.000 0.496 35 G N 1.824 110.624 108.800 -0.001 0.000 2.225 35 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 35 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 35 G C 0.497 175.397 174.900 0.000 0.000 0.988 35 G CA 0.260 45.359 45.100 -0.000 0.000 0.625 35 G HN 0.270 nan 8.290 nan 0.000 0.527 36 I N 3.060 123.630 120.570 0.001 0.000 2.671 36 I HA 0.182 4.352 4.170 -0.000 0.000 0.285 36 I C -1.792 174.326 176.117 0.002 0.000 1.148 36 I CA -1.520 59.782 61.300 0.002 0.000 1.386 36 I CB 0.460 38.462 38.000 0.003 0.000 1.406 36 I HN -0.076 nan 8.210 nan 0.000 0.540 37 P HA 0.047 nan 4.420 nan 0.000 0.263 37 P C -1.983 175.319 177.300 0.003 0.000 1.195 37 P CA -0.989 62.112 63.100 0.002 0.000 0.762 37 P CB 0.147 31.849 31.700 0.003 0.000 0.799 38 P HA -0.211 nan 4.420 nan 0.000 0.218 38 P C 0.675 177.978 177.300 0.006 0.000 1.146 38 P CA 1.492 64.594 63.100 0.004 0.000 0.813 38 P CB -0.229 31.474 31.700 0.003 0.000 0.778 39 D N -1.928 118.475 120.400 0.006 0.000 2.363 39 D HA -0.126 4.514 4.640 -0.000 0.000 0.220 39 D C 1.577 177.881 176.300 0.007 0.000 0.994 39 D CA 0.734 54.738 54.000 0.007 0.000 0.890 39 D CB -0.743 40.061 40.800 0.006 0.000 0.906 39 D HN 0.106 nan 8.370 nan 0.000 0.530 40 Q N -0.232 119.572 119.800 0.006 0.000 2.319 40 Q HA 0.147 4.487 4.340 -0.000 0.000 0.209 40 Q C 0.062 176.067 176.000 0.008 0.000 0.884 40 Q CA 0.180 55.987 55.803 0.007 0.000 0.938 40 Q CB 0.561 29.303 28.738 0.006 0.000 1.098 40 Q HN 0.537 nan 8.270 nan 0.000 0.517 41 Q N 0.763 120.567 119.800 0.008 0.000 2.267 41 Q HA 0.386 4.726 4.340 -0.000 0.000 0.255 41 Q C -0.446 175.560 176.000 0.009 0.000 0.923 41 Q CA 0.030 55.838 55.803 0.008 0.000 0.925 41 Q CB 1.454 30.195 28.738 0.005 0.000 1.195 41 Q HN -0.095 nan 8.270 nan 0.000 0.417 42 R N 2.981 123.488 120.500 0.012 0.000 2.473 42 R HA 0.399 4.739 4.340 -0.000 0.000 0.303 42 R C -1.451 174.859 176.300 0.017 0.000 1.002 42 R CA -0.393 55.714 56.100 0.012 0.000 0.884 42 R CB 0.841 31.149 30.300 0.014 0.000 1.173 42 R HN 0.554 nan 8.270 nan 0.000 0.464 43 L N 5.295 126.523 121.223 0.007 0.000 2.295 43 L HA 0.514 4.854 4.340 -0.000 0.000 0.285 43 L C -0.268 176.609 176.870 0.012 0.000 1.035 43 L CA -0.845 54.003 54.840 0.013 0.000 0.806 43 L CB 1.471 43.523 42.059 -0.012 0.000 1.214 43 L HN 0.390 nan 8.230 nan 0.000 0.426 44 I N 3.288 123.895 120.570 0.062 0.000 2.404 44 I HA 0.364 4.534 4.170 -0.000 0.000 0.293 44 I C -0.693 175.517 176.117 0.156 0.000 0.992 44 I CA -0.377 60.956 61.300 0.055 0.000 1.149 44 I CB 1.561 39.576 38.000 0.025 0.000 1.315 44 I HN 0.371 nan 8.210 nan 0.000 0.446 45 F N 5.501 125.406 119.950 -0.075 0.000 2.507 45 F HA 0.663 5.190 4.527 -0.000 0.000 0.328 45 F C 0.674 176.459 175.800 -0.025 0.000 1.136 45 F CA -0.858 57.121 58.000 -0.035 0.000 0.930 45 F CB 1.620 40.577 39.000 -0.070 0.000 1.166 45 F HN 0.726 nan 8.300 nan 0.000 0.436 46 A N 4.078 126.431 122.820 -0.779 0.000 2.640 46 A HA 0.157 4.477 4.320 -0.000 0.000 0.300 46 A C 1.516 178.898 177.584 -0.338 0.000 1.499 46 A CA 1.475 53.088 52.037 -0.707 0.000 0.759 46 A CB -2.175 16.164 19.000 -1.101 0.000 1.048 46 A HN 2.713 nan 8.150 nan 0.000 0.450 47 G N -1.368 107.300 108.800 -0.220 0.000 2.153 47 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.252 47 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.252 47 G C -0.051 174.799 174.900 -0.084 0.000 0.994 47 G CA 1.506 46.526 45.100 -0.133 0.000 0.698 47 G HN 2.319 nan 8.290 nan 0.000 0.521 48 K N -0.694 119.661 120.400 -0.075 0.000 2.469 48 K HA 0.663 4.983 4.320 -0.000 0.000 0.254 48 K C -0.404 176.176 176.600 -0.033 0.000 0.939 48 K CA -1.034 55.240 56.287 -0.022 0.000 0.812 48 K CB 1.710 34.231 32.500 0.035 0.000 1.301 48 K HN 0.124 nan 8.250 nan 0.000 0.433 49 Q N 2.747 122.539 119.800 -0.015 0.000 2.332 49 Q HA 0.215 4.555 4.340 -0.000 0.000 0.263 49 Q C -0.942 175.009 176.000 -0.082 0.000 0.979 49 Q CA -0.364 55.422 55.803 -0.029 0.000 0.885 49 Q CB 0.701 29.442 28.738 0.004 0.000 1.218 49 Q HN 0.559 nan 8.270 nan 0.000 0.405 50 L N 3.602 124.732 121.223 -0.155 0.000 2.307 50 L HA 0.434 4.774 4.340 -0.000 0.000 0.282 50 L C -0.189 176.667 176.870 -0.023 0.000 1.051 50 L CA -0.447 54.217 54.840 -0.292 0.000 0.804 50 L CB 1.383 43.210 42.059 -0.387 0.000 1.197 50 L HN 0.684 nan 8.230 nan 0.000 0.431 51 E N 0.960 121.247 120.200 0.145 0.000 2.207 51 E HA 0.140 4.490 4.350 -0.000 0.000 0.270 51 E C -0.400 176.277 176.600 0.128 0.000 0.927 51 E CA -0.783 55.697 56.400 0.134 0.000 0.799 51 E CB 1.967 31.759 29.700 0.153 0.000 1.172 51 E HN 0.489 nan 8.360 nan 0.000 0.404 52 D N 1.860 122.307 120.400 0.077 0.000 2.123 52 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 52 D C 1.867 178.203 176.300 0.061 0.000 0.992 52 D CA 1.506 55.541 54.000 0.059 0.000 0.833 52 D CB -0.315 40.508 40.800 0.038 0.000 0.954 52 D HN 0.688 nan 8.370 nan 0.000 0.455 53 G N 0.897 109.733 108.800 0.060 0.000 2.418 53 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 53 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 53 G C 0.934 175.862 174.900 0.047 0.000 1.158 53 G CA 0.389 45.515 45.100 0.044 0.000 0.771 53 G HN 0.151 nan 8.290 nan 0.000 0.545 54 R N 0.401 120.949 120.500 0.080 0.000 2.649 54 R HA 0.385 4.725 4.340 -0.000 0.000 0.270 54 R C 0.524 176.882 176.300 0.096 0.000 1.105 54 R CA 0.176 56.309 56.100 0.054 0.000 1.193 54 R CB -0.256 30.047 30.300 0.007 0.000 1.120 54 R HN 0.288 nan 8.270 nan 0.000 0.561 55 T N -2.931 111.651 114.554 0.048 0.000 2.937 55 T HA 0.334 4.684 4.350 -0.000 0.000 0.283 55 T C 1.666 176.452 174.700 0.142 0.000 1.012 55 T CA -0.899 61.243 62.100 0.069 0.000 0.997 55 T CB 0.778 69.657 68.868 0.018 0.000 1.136 55 T HN 0.418 nan 8.240 nan 0.000 0.551 56 L N 1.020 122.303 121.223 0.101 0.000 2.046 56 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 56 L C 3.208 180.127 176.870 0.081 0.000 1.077 56 L CA 1.771 56.668 54.840 0.096 0.000 0.747 56 L CB -0.731 41.328 42.059 -0.001 0.000 0.896 56 L HN 0.956 nan 8.230 nan 0.000 0.432 57 S N -1.009 114.709 115.700 0.030 0.000 2.399 57 S HA -0.197 4.273 4.470 -0.000 0.000 0.231 57 S C 1.572 176.167 174.600 -0.009 0.000 1.022 57 S CA 1.237 59.443 58.200 0.011 0.000 0.983 57 S CB -0.434 62.763 63.200 -0.005 0.000 0.803 57 S HN 0.369 nan 8.310 nan 0.000 0.480 58 D N 1.191 121.554 120.400 -0.062 0.000 2.133 58 D HA -0.113 4.527 4.640 -0.000 0.000 0.195 58 D C 1.264 177.415 176.300 -0.248 0.000 0.997 58 D CA 1.393 55.270 54.000 -0.206 0.000 0.840 58 D CB -0.514 40.063 40.800 -0.373 0.000 0.947 58 D HN 0.658 nan 8.370 nan 0.000 0.452 59 Y N 0.132 120.463 120.300 0.053 0.000 2.490 59 Y HA 0.085 4.635 4.550 0.000 0.000 0.281 59 Y C 0.551 176.535 175.900 0.140 0.000 1.174 59 Y CA -0.001 58.167 58.100 0.112 0.000 1.295 59 Y CB -0.505 38.050 38.460 0.157 0.000 1.062 59 Y HN -0.035 nan 8.280 nan 0.000 0.522 60 N N 1.136 119.935 118.700 0.166 0.000 2.714 60 N HA -0.228 4.512 4.740 -0.000 0.000 0.253 60 N C -0.915 174.675 175.510 0.133 0.000 1.024 60 N CA -0.243 52.884 53.050 0.128 0.000 0.726 60 N CB -0.927 37.638 38.487 0.130 0.000 0.908 60 N HN 0.295 nan 8.380 nan 0.000 0.542 61 I N 1.976 122.562 120.570 0.026 0.000 2.312 61 I HA 0.102 4.272 4.170 -0.000 0.000 0.291 61 I C 0.746 176.793 176.117 -0.116 0.000 1.031 61 I CA -0.053 61.131 61.300 -0.193 0.000 1.293 61 I CB 1.132 38.904 38.000 -0.379 0.000 1.403 61 I HN 0.240 nan 8.210 nan 0.000 0.484 62 Q N 5.587 125.339 119.800 -0.080 0.000 2.252 62 Q HA 0.346 4.686 4.340 -0.000 0.000 0.256 62 Q C -0.382 175.584 176.000 -0.057 0.000 1.020 62 Q CA -1.181 54.600 55.803 -0.036 0.000 0.913 62 Q CB 1.623 30.373 28.738 0.019 0.000 1.286 62 Q HN 0.481 nan 8.270 nan 0.000 0.480 63 K N 0.436 120.809 120.400 -0.044 0.000 2.550 63 K HA -0.141 4.179 4.320 -0.000 0.000 0.280 63 K C -0.496 176.083 176.600 -0.035 0.000 0.987 63 K CA 0.592 56.841 56.287 -0.063 0.000 1.048 63 K CB 0.258 32.732 32.500 -0.044 0.000 0.879 63 K HN 0.697 nan 8.250 nan 0.000 0.491 64 E N -0.551 119.592 120.200 -0.096 0.000 3.628 64 E HA -0.209 4.141 4.350 -0.000 0.000 0.309 64 E C -0.865 175.862 176.600 0.212 0.000 0.839 64 E CA 1.050 57.464 56.400 0.024 0.000 1.123 64 E CB -1.355 28.446 29.700 0.168 0.000 1.568 64 E HN 0.850 nan 8.360 nan 0.000 0.440 65 S N -0.478 115.270 115.700 0.080 0.000 2.601 65 S HA 0.495 4.965 4.470 -0.000 0.000 0.271 65 S C 0.268 174.976 174.600 0.180 0.000 1.305 65 S CA -0.609 57.675 58.200 0.139 0.000 1.022 65 S CB 1.869 65.060 63.200 -0.016 0.000 0.940 65 S HN 0.084 nan 8.310 nan 0.000 0.525 66 T N 3.223 117.951 114.554 0.290 0.000 2.767 66 T HA 0.487 4.837 4.350 -0.000 0.000 0.284 66 T C -0.105 174.770 174.700 0.292 0.000 0.973 66 T CA -0.632 61.621 62.100 0.257 0.000 0.996 66 T CB 0.259 69.249 68.868 0.203 0.000 0.927 66 T HN 0.499 nan 8.240 nan 0.000 0.456 67 L N 3.253 124.564 121.223 0.146 0.000 2.344 67 L HA 0.548 4.888 4.340 -0.000 0.000 0.272 67 L C 0.318 177.240 176.870 0.086 0.000 1.035 67 L CA -1.110 53.845 54.840 0.191 0.000 0.807 67 L CB 1.056 43.149 42.059 0.055 0.000 1.237 67 L HN 0.569 nan 8.230 nan 0.000 0.442 68 H N 2.122 121.244 119.070 0.086 0.000 2.469 68 H HA 0.373 4.929 4.556 -0.000 0.000 0.342 68 H C -0.975 174.371 175.328 0.030 0.000 1.115 68 H CA -0.913 55.166 56.048 0.051 0.000 1.204 68 H CB 2.880 32.667 29.762 0.041 0.000 1.492 68 H HN 0.179 nan 8.280 nan 0.000 0.499 69 L N 3.627 124.911 121.223 0.101 0.000 2.312 69 L HA 0.257 4.597 4.340 -0.000 0.000 0.281 69 L C -0.112 176.800 176.870 0.070 0.000 1.070 69 L CA -0.390 54.488 54.840 0.063 0.000 0.805 69 L CB 1.249 43.326 42.059 0.030 0.000 1.174 69 L HN 0.466 nan 8.230 nan 0.000 0.434 70 V N 2.015 121.958 119.914 0.049 0.000 3.130 70 V HA 0.691 4.811 4.120 -0.000 0.000 0.310 70 V C -0.692 175.417 176.094 0.024 0.000 1.158 70 V CA -0.999 61.324 62.300 0.038 0.000 1.029 70 V CB 2.051 33.894 31.823 0.033 0.000 1.057 70 V HN 0.547 nan 8.190 nan 0.000 0.436 71 L N 0.995 122.230 121.223 0.019 0.000 2.301 71 L HA 0.704 5.044 4.340 -0.000 0.000 0.264 71 L C 0.119 176.995 176.870 0.011 0.000 1.016 71 L CA -0.946 53.903 54.840 0.014 0.000 0.821 71 L CB 2.273 44.339 42.059 0.012 0.000 1.346 71 L HN 0.649 nan 8.230 nan 0.000 0.429 72 R N 1.177 121.682 120.500 0.009 0.000 2.457 72 R HA 0.522 4.862 4.340 -0.000 0.000 0.284 72 R C -0.982 175.322 176.300 0.006 0.000 1.024 72 R CA -0.564 55.540 56.100 0.007 0.000 1.025 72 R CB 0.955 31.259 30.300 0.006 0.000 1.063 72 R HN 0.435 nan 8.270 nan 0.000 0.493 73 L N 4.313 125.538 121.223 0.004 0.000 2.426 73 L HA 0.368 4.708 4.340 -0.000 0.000 0.255 73 L C 0.152 177.023 176.870 0.003 0.000 1.080 73 L CA -0.475 54.367 54.840 0.004 0.000 0.960 73 L CB 0.500 42.561 42.059 0.003 0.000 1.326 73 L HN 0.410 nan 8.230 nan 0.000 0.441 74 R N 1.284 121.786 120.500 0.004 0.000 2.585 74 R HA 0.356 4.696 4.340 -0.000 0.000 0.275 74 R C 0.494 176.795 176.300 0.003 0.000 1.018 74 R CA 0.289 56.391 56.100 0.003 0.000 1.072 74 R CB 0.585 30.887 30.300 0.004 0.000 0.953 74 R HN 0.645 nan 8.270 nan 0.000 0.419 75 G N 0.000 108.801 108.800 0.002 0.000 5.446 75 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 75 G CA 0.000 45.101 45.100 0.002 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925