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 3i9e_1_W DATA FIRST_RESID 4 DATA SEQUENCE SEVRKQLEEA RKLSPVELEK LVREKKRELM ELRFQASIGQ LSQNHKIRDL DATA SEQUENCE KRQIARLLTV LNEKRRQNA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.000 4 S C 0.000 174.605 174.600 0.008 0.000 0.000 4 S CA 0.000 58.204 58.200 0.007 0.000 0.000 4 S CB 0.000 63.204 63.200 0.007 0.000 0.000 5 E N 1.688 121.894 120.200 0.010 0.000 2.399 5 E HA 0.421 4.771 4.350 0.000 0.000 0.205 5 E C 1.664 178.270 176.600 0.010 0.000 0.906 5 E CA 0.614 57.020 56.400 0.011 0.000 0.998 5 E CB -0.083 29.627 29.700 0.016 0.000 1.002 5 E HN 0.332 nan 8.360 nan 0.000 0.501 6 V N 1.174 121.095 119.914 0.011 0.000 2.427 6 V HA -0.185 3.935 4.120 0.000 0.000 0.248 6 V C 2.220 178.319 176.094 0.007 0.000 1.051 6 V CA 1.566 63.871 62.300 0.010 0.000 1.048 6 V CB -0.444 31.385 31.823 0.011 0.000 0.666 6 V HN 0.143 nan 8.190 nan 0.000 0.456 7 R N 0.182 120.686 120.500 0.007 0.000 2.190 7 R HA -0.331 4.009 4.340 0.000 0.000 0.255 7 R C 2.407 178.710 176.300 0.005 0.000 1.143 7 R CA 2.675 58.778 56.100 0.005 0.000 0.965 7 R CB -0.326 29.977 30.300 0.005 0.000 0.889 7 R HN 0.508 nan 8.270 nan 0.000 0.448 8 K N -0.049 120.353 120.400 0.005 0.000 1.991 8 K HA -0.167 4.153 4.320 0.000 0.000 0.207 8 K C 2.196 178.798 176.600 0.004 0.000 1.045 8 K CA 1.385 57.674 56.287 0.004 0.000 0.937 8 K CB -0.129 32.374 32.500 0.004 0.000 0.720 8 K HN 0.119 nan 8.250 nan 0.000 0.438 9 Q N 0.739 120.542 119.800 0.004 0.000 2.197 9 Q HA -0.239 4.101 4.340 0.000 0.000 0.211 9 Q C 2.054 178.056 176.000 0.003 0.000 0.993 9 Q CA 1.766 57.571 55.803 0.004 0.000 0.883 9 Q CB -0.142 28.599 28.738 0.005 0.000 0.916 9 Q HN 0.401 nan 8.270 nan 0.000 0.418 10 L N 0.158 121.384 121.223 0.004 0.000 1.948 10 L HA -0.223 4.117 4.340 0.000 0.000 0.212 10 L C 2.585 179.457 176.870 0.003 0.000 1.074 10 L CA 1.707 56.549 54.840 0.003 0.000 0.753 10 L CB -0.727 41.334 42.059 0.004 0.000 0.888 10 L HN 0.249 nan 8.230 nan 0.000 0.432 11 E N 0.457 120.659 120.200 0.003 0.000 2.187 11 E HA -0.298 4.052 4.350 0.000 0.000 0.199 11 E C 1.758 178.359 176.600 0.002 0.000 1.004 11 E CA 1.698 58.099 56.400 0.002 0.000 0.813 11 E CB -0.073 29.628 29.700 0.002 0.000 0.736 11 E HN 0.347 nan 8.360 nan 0.000 0.468 12 E N 0.192 120.393 120.200 0.002 0.000 2.007 12 E HA -0.090 4.260 4.350 0.000 0.000 0.194 12 E C 1.969 178.569 176.600 0.001 0.000 0.999 12 E CA 1.983 58.383 56.400 0.001 0.000 0.811 12 E CB -0.986 28.714 29.700 0.001 0.000 0.762 12 E HN 0.277 nan 8.360 nan 0.000 0.450 13 A N 1.219 124.040 122.820 0.001 0.000 1.892 13 A HA -0.171 4.149 4.320 0.000 0.000 0.218 13 A C 1.195 178.779 177.584 0.001 0.000 1.188 13 A CA 1.342 53.379 52.037 0.001 0.000 0.631 13 A CB -0.716 18.285 19.000 0.001 0.000 0.822 13 A HN 0.245 nan 8.150 nan 0.000 0.447 14 R N -0.065 120.435 120.500 0.001 0.000 2.698 14 R HA 0.150 4.490 4.340 0.000 0.000 0.266 14 R C -0.270 176.031 176.300 0.001 0.000 1.026 14 R CA 0.016 56.117 56.100 0.001 0.000 1.102 14 R CB 0.101 30.401 30.300 0.001 0.000 0.978 14 R HN 0.262 nan 8.270 nan 0.000 0.436 15 K N 1.328 121.728 120.400 0.001 0.000 4.868 15 K HA -0.197 4.123 4.320 0.000 0.000 0.314 15 K C -1.001 175.599 176.600 0.000 0.000 0.932 15 K CA 0.742 57.029 56.287 0.000 0.000 0.998 15 K CB -1.431 31.069 32.500 0.000 0.000 1.704 15 K HN 0.572 nan 8.250 nan 0.000 0.426 16 L N -1.606 119.617 121.223 -0.000 0.000 4.846 16 L HA 0.336 4.676 4.340 0.000 0.000 0.248 16 L C -1.070 175.800 176.870 -0.000 0.000 1.110 16 L CA 0.665 55.505 54.840 -0.000 0.000 1.271 16 L CB 0.573 42.631 42.059 -0.000 0.000 1.907 16 L HN 0.709 nan 8.230 nan 0.000 0.624 17 S N 3.318 119.018 115.700 -0.001 0.000 2.701 17 S HA 0.783 5.253 4.470 0.000 0.000 0.267 17 S C -2.996 171.603 174.600 -0.001 0.000 1.034 17 S CA -0.009 58.190 58.200 -0.001 0.000 0.867 17 S CB 1.061 64.261 63.200 -0.000 0.000 1.123 17 S HN 0.588 nan 8.310 nan 0.000 0.470 18 P HA 0.319 nan 4.420 nan 0.000 0.269 18 P C 1.105 178.405 177.300 -0.001 0.000 1.205 18 P CA 0.158 63.257 63.100 -0.001 0.000 0.885 18 P CB 0.109 31.809 31.700 -0.000 0.000 1.246 19 V N 1.153 121.066 119.914 -0.001 0.000 3.186 19 V HA -0.153 3.967 4.120 0.000 0.000 0.270 19 V C 2.176 178.269 176.094 -0.002 0.000 1.149 19 V CA 1.686 63.985 62.300 -0.001 0.000 1.160 19 V CB -1.252 30.570 31.823 -0.002 0.000 0.758 19 V HN 0.185 nan 8.190 nan 0.000 0.516 20 E N -0.037 120.162 120.200 -0.002 0.000 2.075 20 E HA 0.022 4.372 4.350 0.000 0.000 0.190 20 E C 2.214 178.813 176.600 -0.002 0.000 0.969 20 E CA 0.473 56.872 56.400 -0.002 0.000 0.815 20 E CB -0.078 29.621 29.700 -0.002 0.000 0.776 20 E HN 0.455 nan 8.360 nan 0.000 0.457 21 L N 1.197 122.420 121.223 -0.001 0.000 2.012 21 L HA -0.232 4.108 4.340 0.000 0.000 0.210 21 L C 2.630 179.499 176.870 -0.001 0.000 1.073 21 L CA 1.438 56.278 54.840 -0.001 0.000 0.748 21 L CB -0.399 41.659 42.059 -0.000 0.000 0.891 21 L HN 0.191 nan 8.230 nan 0.000 0.431 22 E N 0.337 120.536 120.200 -0.001 0.000 2.049 22 E HA -0.267 4.083 4.350 0.000 0.000 0.198 22 E C 2.208 178.807 176.600 -0.002 0.000 1.007 22 E CA 1.550 57.949 56.400 -0.001 0.000 0.809 22 E CB 0.118 29.817 29.700 -0.001 0.000 0.749 22 E HN 0.283 nan 8.360 nan 0.000 0.450 23 K N 0.320 120.718 120.400 -0.003 0.000 1.971 23 K HA -0.192 4.128 4.320 0.000 0.000 0.221 23 K C 2.317 178.914 176.600 -0.005 0.000 1.050 23 K CA 1.485 57.769 56.287 -0.004 0.000 0.967 23 K CB -0.648 31.849 32.500 -0.005 0.000 0.733 23 K HN 0.207 nan 8.250 nan 0.000 0.445 24 L N 1.308 122.528 121.223 -0.005 0.000 2.198 24 L HA -0.318 4.022 4.340 0.000 0.000 0.218 24 L C 2.154 179.022 176.870 -0.005 0.000 1.084 24 L CA 1.278 56.115 54.840 -0.005 0.000 0.779 24 L CB -0.229 41.828 42.059 -0.004 0.000 0.890 24 L HN 0.118 nan 8.230 nan 0.000 0.439 25 V N -0.947 118.965 119.914 -0.004 0.000 2.453 25 V HA -0.224 3.896 4.120 0.000 0.000 0.247 25 V C 2.432 178.524 176.094 -0.004 0.000 1.048 25 V CA 1.612 63.910 62.300 -0.003 0.000 1.049 25 V CB -0.608 31.214 31.823 -0.001 0.000 0.672 25 V HN 0.442 nan 8.190 nan 0.000 0.457 26 R N 0.264 120.761 120.500 -0.005 0.000 2.105 26 R HA -0.198 4.142 4.340 0.000 0.000 0.239 26 R C 2.289 178.582 176.300 -0.011 0.000 1.135 26 R CA 1.702 57.798 56.100 -0.007 0.000 0.967 26 R CB -0.257 30.038 30.300 -0.008 0.000 0.861 26 R HN 0.527 nan 8.270 nan 0.000 0.442 27 E N 0.480 120.673 120.200 -0.012 0.000 2.106 27 E HA -0.108 4.242 4.350 0.000 0.000 0.192 27 E C 1.788 178.379 176.600 -0.015 0.000 0.984 27 E CA 0.948 57.339 56.400 -0.016 0.000 0.806 27 E CB 0.052 29.744 29.700 -0.014 0.000 0.750 27 E HN 0.064 nan 8.360 nan 0.000 0.458 28 K N 0.589 120.983 120.400 -0.011 0.000 2.103 28 K HA 0.008 4.328 4.320 0.000 0.000 0.204 28 K C 1.792 178.388 176.600 -0.007 0.000 1.052 28 K CA 0.744 57.026 56.287 -0.009 0.000 0.945 28 K CB -0.017 32.480 32.500 -0.006 0.000 0.722 28 K HN -0.008 nan 8.250 nan 0.000 0.443 29 K N 0.794 121.191 120.400 -0.005 0.000 2.148 29 K HA -0.088 4.232 4.320 0.000 0.000 0.204 29 K C 2.098 178.696 176.600 -0.003 0.000 1.050 29 K CA 0.808 57.096 56.287 0.000 0.000 0.942 29 K CB -0.099 32.402 32.500 0.002 0.000 0.724 29 K HN 0.152 nan 8.250 nan 0.000 0.446 30 R N 1.398 121.889 120.500 -0.015 0.000 2.090 30 R HA -0.054 4.286 4.340 0.000 0.000 0.228 30 R C 1.733 178.010 176.300 -0.038 0.000 1.110 30 R CA 1.147 57.228 56.100 -0.032 0.000 0.973 30 R CB 0.094 30.370 30.300 -0.041 0.000 0.869 30 R HN 0.179 nan 8.270 nan 0.000 0.440 31 E N 0.638 120.821 120.200 -0.028 0.000 2.153 31 E HA -0.205 4.145 4.350 0.000 0.000 0.194 31 E C 2.010 178.602 176.600 -0.014 0.000 0.988 31 E CA 1.042 57.426 56.400 -0.027 0.000 0.811 31 E CB -0.026 29.660 29.700 -0.023 0.000 0.746 31 E HN 0.353 nan 8.360 nan 0.000 0.466 32 L N 0.591 121.813 121.223 -0.002 0.000 2.072 32 L HA -0.132 4.208 4.340 0.000 0.000 0.205 32 L C 2.526 179.425 176.870 0.048 0.000 1.079 32 L CA 0.779 55.629 54.840 0.017 0.000 0.752 32 L CB -0.097 41.972 42.059 0.017 0.000 0.906 32 L HN 0.250 nan 8.230 nan 0.000 0.436 33 M N -0.308 119.318 119.600 0.044 0.000 2.080 33 M HA -0.293 4.187 4.480 0.000 0.000 0.260 33 M C 1.820 178.190 176.300 0.117 0.000 1.068 33 M CA 1.964 57.325 55.300 0.101 0.000 1.109 33 M CB -0.188 32.427 32.600 0.024 0.000 1.342 33 M HN 0.267 nan 8.290 nan 0.000 0.405 34 E N 0.014 120.191 120.200 -0.038 0.000 2.418 34 E HA -0.112 4.238 4.350 0.000 0.000 0.197 34 E C 1.922 178.561 176.600 0.065 0.000 1.026 34 E CA 0.662 57.019 56.400 -0.072 0.000 0.862 34 E CB -0.015 29.613 29.700 -0.119 0.000 0.799 34 E HN 0.592 nan 8.360 nan 0.000 0.518 35 L N 0.096 121.364 121.223 0.075 0.000 2.202 35 L HA -0.016 4.324 4.340 0.000 0.000 0.205 35 L C 2.446 179.379 176.870 0.105 0.000 1.083 35 L CA 0.530 55.409 54.840 0.064 0.000 0.790 35 L CB -0.224 41.849 42.059 0.023 0.000 0.942 35 L HN 0.042 nan 8.230 nan 0.000 0.452 36 R N -0.304 120.287 120.500 0.151 0.000 2.081 36 R HA -0.151 4.189 4.340 0.000 0.000 0.235 36 R C 2.258 178.635 176.300 0.128 0.000 1.131 36 R CA 1.425 57.598 56.100 0.122 0.000 0.960 36 R CB -0.389 29.989 30.300 0.129 0.000 0.856 36 R HN 0.191 nan 8.270 nan 0.000 0.436 37 F N 1.369 121.314 119.950 -0.008 0.000 2.186 37 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 37 F C 2.500 178.297 175.800 -0.006 0.000 1.090 37 F CA 1.299 59.295 58.000 -0.006 0.000 1.307 37 F CB -0.292 38.704 39.000 -0.006 0.000 1.019 37 F HN 0.030 nan 8.300 nan 0.000 0.489 38 Q N -0.724 119.186 119.800 0.184 0.000 2.137 38 Q HA -0.007 4.333 4.340 0.000 0.000 0.198 38 Q C 2.327 178.359 176.000 0.053 0.000 0.960 38 Q CA 1.092 56.953 55.803 0.096 0.000 0.847 38 Q CB -0.298 28.480 28.738 0.066 0.000 0.915 38 Q HN 0.368 nan 8.270 nan 0.000 0.448 39 A N -0.033 122.814 122.820 0.045 0.000 2.167 39 A HA -0.054 4.266 4.320 0.000 0.000 0.214 39 A C 2.006 179.590 177.584 0.002 0.000 1.151 39 A CA 0.986 53.035 52.037 0.020 0.000 0.735 39 A CB -0.211 18.800 19.000 0.017 0.000 0.802 39 A HN 0.232 nan 8.150 nan 0.000 0.467 40 S N 0.749 116.444 115.700 -0.009 0.000 2.325 40 S HA -0.134 4.336 4.470 0.000 0.000 0.213 40 S C 1.884 176.462 174.600 -0.036 0.000 1.031 40 S CA 1.466 59.633 58.200 -0.056 0.000 0.984 40 S CB -0.517 62.596 63.200 -0.144 0.000 0.939 40 S HN 0.852 nan 8.310 nan 0.000 0.438 41 I N 0.687 121.248 120.570 -0.015 0.000 2.953 41 I HA 0.200 4.370 4.170 0.000 0.000 0.271 41 I C 1.616 177.733 176.117 0.001 0.000 1.286 41 I CA 0.896 62.194 61.300 -0.003 0.000 1.449 41 I CB -1.355 36.656 38.000 0.018 0.000 1.086 41 I HN 0.493 nan 8.210 nan 0.000 0.483 42 G N 0.112 108.914 108.800 0.002 0.000 5.431 42 G HA2 -0.389 3.571 3.960 0.000 0.000 0.322 42 G HA3 -0.389 3.571 3.960 0.000 0.000 0.322 42 G C 0.651 175.558 174.900 0.012 0.000 1.370 42 G CA 0.383 45.486 45.100 0.005 0.000 0.963 42 G HN 0.525 nan 8.290 nan 0.000 0.797 43 Q N 1.286 121.092 119.800 0.011 0.000 2.771 43 Q HA 0.349 4.689 4.340 0.000 0.000 0.207 43 Q C 0.762 176.772 176.000 0.016 0.000 1.250 43 Q CA 1.001 56.812 55.803 0.012 0.000 0.894 43 Q CB -0.595 28.149 28.738 0.010 0.000 1.733 43 Q HN 0.736 nan 8.270 nan 0.000 0.503 44 L N -1.126 120.108 121.223 0.019 0.000 4.743 44 L HA 0.076 4.416 4.340 0.000 0.000 0.479 44 L C -0.235 176.648 176.870 0.021 0.000 0.994 44 L CA -0.041 54.812 54.840 0.021 0.000 1.804 44 L CB 0.549 42.625 42.059 0.028 0.000 1.587 44 L HN 0.104 nan 8.230 nan 0.000 0.582 45 S N -0.099 115.613 115.700 0.020 0.000 2.579 45 S HA 0.679 5.149 4.470 0.000 0.000 0.272 45 S C -1.559 173.055 174.600 0.024 0.000 1.141 45 S CA -0.297 57.913 58.200 0.017 0.000 0.843 45 S CB 1.963 65.172 63.200 0.016 0.000 1.122 45 S HN 0.066 nan 8.310 nan 0.000 0.468 46 Q N 3.006 122.821 119.800 0.024 0.000 2.674 46 Q HA 0.406 4.746 4.340 0.000 0.000 0.249 46 Q C 0.482 176.531 176.000 0.082 0.000 1.011 46 Q CA -0.231 55.608 55.803 0.061 0.000 0.734 46 Q CB 0.191 28.978 28.738 0.083 0.000 1.201 46 Q HN 0.883 nan 8.270 nan 0.000 0.498 47 N N 2.065 120.818 118.700 0.089 0.000 1.031 47 N HA -0.399 4.341 4.740 0.000 0.000 0.136 47 N C 1.122 176.672 175.510 0.067 0.000 0.485 47 N CA 1.557 54.672 53.050 0.107 0.000 0.830 47 N CB -0.687 37.890 38.487 0.150 0.000 1.458 47 N HN 0.858 nan 8.380 nan 0.000 0.680 48 H N 0.523 119.598 119.070 0.008 0.000 2.181 48 H HA -0.347 4.209 4.556 0.000 0.000 0.219 48 H C 1.168 176.501 175.328 0.009 0.000 1.200 48 H CA 2.705 58.758 56.048 0.007 0.000 1.361 48 H CB -1.219 28.546 29.762 0.006 0.000 1.708 48 H HN 0.580 nan 8.280 nan 0.000 0.661 49 K N 0.968 120.988 120.400 -0.634 0.000 2.228 49 K HA -0.141 4.179 4.320 0.000 0.000 0.205 49 K C 2.479 178.993 176.600 -0.144 0.000 1.045 49 K CA 2.186 58.244 56.287 -0.382 0.000 0.931 49 K CB -0.369 31.927 32.500 -0.340 0.000 0.727 49 K HN 0.537 nan 8.250 nan 0.000 0.458 50 I N 0.307 120.823 120.570 -0.090 0.000 2.286 50 I HA -0.256 3.914 4.170 0.000 0.000 0.248 50 I C 2.223 178.333 176.117 -0.010 0.000 1.115 50 I CA 1.438 62.720 61.300 -0.030 0.000 1.392 50 I CB -0.647 37.349 38.000 -0.006 0.000 1.065 50 I HN 0.073 nan 8.210 nan 0.000 0.418 51 R N 0.247 120.750 120.500 0.003 0.000 2.189 51 R HA 0.094 4.434 4.340 0.000 0.000 0.203 51 R C 1.459 177.768 176.300 0.016 0.000 1.012 51 R CA 0.649 56.760 56.100 0.018 0.000 1.015 51 R CB -0.821 29.500 30.300 0.034 0.000 0.938 51 R HN 0.249 nan 8.270 nan 0.000 0.472 52 D N 1.716 122.124 120.400 0.012 0.000 2.104 52 D HA -0.184 4.456 4.640 0.000 0.000 0.194 52 D C 1.953 178.253 176.300 0.001 0.000 0.994 52 D CA 1.224 55.233 54.000 0.015 0.000 0.830 52 D CB -0.071 40.731 40.800 0.004 0.000 0.959 52 D HN 0.195 nan 8.370 nan 0.000 0.452 53 L N 0.779 121.993 121.223 -0.014 0.000 2.027 53 L HA -0.177 4.163 4.340 0.000 0.000 0.206 53 L C 2.488 179.356 176.870 -0.002 0.000 1.074 53 L CA 1.295 56.128 54.840 -0.012 0.000 0.745 53 L CB -0.133 41.915 42.059 -0.019 0.000 0.898 53 L HN -0.034 nan 8.230 nan 0.000 0.433 54 K N -0.319 120.082 120.400 0.001 0.000 2.015 54 K HA -0.263 4.057 4.320 0.000 0.000 0.216 54 K C 2.148 178.752 176.600 0.007 0.000 1.052 54 K CA 2.033 58.323 56.287 0.006 0.000 0.937 54 K CB -0.105 32.400 32.500 0.009 0.000 0.719 54 K HN 0.305 nan 8.250 nan 0.000 0.446 55 R N 0.242 120.748 120.500 0.009 0.000 2.115 55 R HA -0.137 4.203 4.340 0.000 0.000 0.230 55 R C 2.467 178.771 176.300 0.008 0.000 1.111 55 R CA 1.240 57.346 56.100 0.010 0.000 0.976 55 R CB -0.149 30.160 30.300 0.014 0.000 0.870 55 R HN 0.357 nan 8.270 nan 0.000 0.445 56 Q N 0.948 120.752 119.800 0.007 0.000 2.124 56 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 56 Q C 1.974 177.976 176.000 0.003 0.000 0.977 56 Q CA 1.318 57.124 55.803 0.005 0.000 0.850 56 Q CB 0.057 28.797 28.738 0.003 0.000 0.901 56 Q HN 0.377 nan 8.270 nan 0.000 0.429 57 I N 0.331 120.903 120.570 0.003 0.000 2.202 57 I HA -0.251 3.919 4.170 0.000 0.000 0.242 57 I C 2.471 178.590 176.117 0.004 0.000 1.091 57 I CA 0.861 62.163 61.300 0.003 0.000 1.368 57 I CB -0.528 37.474 38.000 0.003 0.000 1.058 57 I HN 0.264 nan 8.210 nan 0.000 0.410 58 A N 0.900 123.723 122.820 0.005 0.000 1.873 58 A HA -0.278 4.042 4.320 0.000 0.000 0.218 58 A C 2.407 179.994 177.584 0.005 0.000 1.193 58 A CA 1.890 53.930 52.037 0.005 0.000 0.629 58 A CB -0.794 18.209 19.000 0.006 0.000 0.826 58 A HN 0.292 nan 8.150 nan 0.000 0.447 59 R N -0.726 119.777 120.500 0.005 0.000 2.112 59 R HA -0.171 4.169 4.340 0.000 0.000 0.242 59 R C 2.201 178.503 176.300 0.003 0.000 1.137 59 R CA 1.876 57.979 56.100 0.005 0.000 0.944 59 R CB -0.614 29.689 30.300 0.005 0.000 0.857 59 R HN 0.581 nan 8.270 nan 0.000 0.435 60 L N 0.548 121.773 121.223 0.003 0.000 1.971 60 L HA -0.264 4.076 4.340 0.000 0.000 0.215 60 L C 2.540 179.412 176.870 0.002 0.000 1.072 60 L CA 1.573 56.414 54.840 0.002 0.000 0.758 60 L CB -0.723 41.337 42.059 0.001 0.000 0.889 60 L HN 0.302 nan 8.230 nan 0.000 0.433 61 L N -0.270 120.954 121.223 0.002 0.000 2.081 61 L HA -0.268 4.072 4.340 0.000 0.000 0.212 61 L C 2.820 179.692 176.870 0.002 0.000 1.080 61 L CA 2.017 56.858 54.840 0.002 0.000 0.754 61 L CB -0.808 41.253 42.059 0.003 0.000 0.893 61 L HN 0.488 nan 8.230 nan 0.000 0.433 62 T N -2.175 112.381 114.554 0.003 0.000 2.904 62 T HA -0.080 4.270 4.350 0.000 0.000 0.267 62 T C 1.762 176.463 174.700 0.002 0.000 1.059 62 T CA 1.146 63.248 62.100 0.003 0.000 1.137 62 T CB -0.115 68.755 68.868 0.003 0.000 0.879 62 T HN 0.102 nan 8.240 nan 0.000 0.467 63 V N 1.408 121.324 119.914 0.002 0.000 2.515 63 V HA 0.038 4.158 4.120 0.000 0.000 0.250 63 V C 2.652 178.747 176.094 0.001 0.000 1.058 63 V CA 1.337 63.638 62.300 0.002 0.000 1.064 63 V CB -0.740 31.084 31.823 0.002 0.000 0.675 63 V HN 0.504 nan 8.190 nan 0.000 0.461 64 L N 0.035 121.259 121.223 0.001 0.000 2.083 64 L HA -0.220 4.120 4.340 0.000 0.000 0.209 64 L C 2.250 179.121 176.870 0.001 0.000 1.083 64 L CA 1.869 56.709 54.840 0.001 0.000 0.752 64 L CB -0.286 41.774 42.059 0.001 0.000 0.899 64 L HN 0.433 nan 8.230 nan 0.000 0.433 65 N N 0.077 118.778 118.700 0.001 0.000 2.047 65 N HA -0.211 4.529 4.740 0.000 0.000 0.193 65 N C 1.532 177.043 175.510 0.001 0.000 1.055 65 N CA 1.604 54.655 53.050 0.002 0.000 0.847 65 N CB -0.170 38.318 38.487 0.002 0.000 1.038 65 N HN 0.245 nan 8.380 nan 0.000 0.427 66 E N 0.464 120.665 120.200 0.001 0.000 2.132 66 E HA -0.328 4.022 4.350 0.000 0.000 0.218 66 E C 1.806 178.406 176.600 0.001 0.000 1.058 66 E CA 1.703 58.104 56.400 0.001 0.000 0.882 66 E CB -0.121 29.580 29.700 0.001 0.000 0.774 66 E HN 0.167 nan 8.360 nan 0.000 0.467 67 K N 0.568 120.968 120.400 0.001 0.000 2.001 67 K HA -0.154 4.166 4.320 0.000 0.000 0.214 67 K C 2.111 178.712 176.600 0.001 0.000 1.050 67 K CA 1.584 57.872 56.287 0.001 0.000 0.934 67 K CB -0.194 32.307 32.500 0.001 0.000 0.718 67 K HN 0.018 nan 8.250 nan 0.000 0.443 68 R N -0.299 120.202 120.500 0.001 0.000 2.070 68 R HA -0.099 4.241 4.340 0.000 0.000 0.232 68 R C 2.463 178.764 176.300 0.001 0.000 1.138 68 R CA 1.853 57.953 56.100 0.001 0.000 0.936 68 R CB -0.353 29.947 30.300 0.001 0.000 0.839 68 R HN 0.165 nan 8.270 nan 0.000 0.429 69 R N 1.044 121.545 120.500 0.001 0.000 2.134 69 R HA -0.283 4.057 4.340 0.000 0.000 0.248 69 R C 2.277 178.577 176.300 0.001 0.000 1.143 69 R CA 2.196 58.297 56.100 0.001 0.000 0.957 69 R CB -0.279 30.022 30.300 0.001 0.000 0.867 69 R HN 0.343 nan 8.270 nan 0.000 0.441 70 Q N -0.442 119.359 119.800 0.001 0.000 1.803 70 Q HA -0.229 4.111 4.340 0.000 0.000 0.284 70 Q C 0.589 176.590 176.000 0.001 0.000 1.004 70 Q CA 2.338 58.141 55.803 0.001 0.000 0.889 70 Q CB 0.013 28.751 28.738 0.001 0.000 0.949 70 Q HN 0.459 nan 8.270 nan 0.000 0.418 71 N N -3.129 115.571 118.700 0.001 0.000 2.303 71 N HA 0.068 4.808 4.740 0.000 0.000 0.315 71 N C -0.942 174.568 175.510 0.000 0.000 1.322 71 N CA 0.641 53.691 53.050 0.000 0.000 1.935 71 N CB -0.516 37.971 38.487 0.000 0.000 1.856 71 N HN 0.404 nan 8.380 nan 0.000 0.989 72 A N 0.000 122.820 122.820 0.000 0.000 2.254 72 A HA 0.000 4.320 4.320 0.000 0.000 0.244 72 A CA 0.000 52.037 52.037 0.000 0.000 0.836 72 A CB 0.000 19.000 19.000 0.000 0.000 0.831 72 A HN 0.000 nan 8.150 nan 0.000 0.486