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 3mcb_1_B DATA FIRST_RESID 53 DATA SEQUENCE VNNISGIEEV NMFTNQGTVI HFNNPKVQAS LAANTFTITG HAETKQLTEM DATA SEQUENCE LPSILNQL 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 53 V HA 0.000 nan 4.120 nan 0.000 0.244 53 V C 0.000 176.067 176.094 -0.045 0.000 1.182 53 V CA 0.000 62.277 62.300 -0.039 0.000 1.235 53 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 54 N N 4.935 123.597 118.700 -0.063 0.000 2.645 54 N HA 0.358 5.098 4.740 0.000 0.000 0.233 54 N C -0.436 175.030 175.510 -0.073 0.000 1.058 54 N CA 0.008 53.017 53.050 -0.069 0.000 0.942 54 N CB 0.622 39.055 38.487 -0.090 0.000 1.210 54 N HN 0.788 nan 8.380 nan 0.000 0.512 55 N N 2.495 121.166 118.700 -0.048 0.000 2.514 55 N HA 0.310 5.050 4.740 0.000 0.000 0.277 55 N C -0.766 174.727 175.510 -0.028 0.000 1.126 55 N CA -0.215 52.813 53.050 -0.036 0.000 0.978 55 N CB 0.657 39.130 38.487 -0.022 0.000 1.106 55 N HN 0.421 nan 8.380 nan 0.000 0.461 56 I N 2.117 122.677 120.570 -0.017 0.000 2.330 56 I HA 0.210 4.380 4.170 0.000 0.000 0.289 56 I C 0.365 176.490 176.117 0.013 0.000 1.001 56 I CA -0.746 60.556 61.300 0.003 0.000 1.193 56 I CB 1.197 39.214 38.000 0.028 0.000 1.345 56 I HN 0.530 nan 8.210 nan 0.000 0.461 57 S N 4.121 119.828 115.700 0.010 0.000 2.632 57 S HA 0.546 5.016 4.470 0.000 0.000 0.267 57 S C 1.059 175.670 174.600 0.017 0.000 1.276 57 S CA 0.230 58.437 58.200 0.011 0.000 0.998 57 S CB 1.496 64.700 63.200 0.008 0.000 0.953 57 S HN 1.151 nan 8.310 nan 0.000 0.547 58 G N 0.795 109.604 108.800 0.016 0.000 2.249 58 G HA2 -0.188 3.772 3.960 0.000 0.000 0.273 58 G HA3 -0.188 3.772 3.960 0.000 0.000 0.273 58 G C -0.017 174.895 174.900 0.021 0.000 1.036 58 G CA 0.032 45.143 45.100 0.018 0.000 0.824 58 G HN 0.710 nan 8.290 nan 0.000 0.504 59 I N 0.333 120.915 120.570 0.020 0.000 2.517 59 I HA 0.148 4.318 4.170 0.000 0.000 0.285 59 I C 1.392 177.519 176.117 0.016 0.000 1.106 59 I CA 0.068 61.378 61.300 0.018 0.000 1.402 59 I CB 1.074 39.080 38.000 0.009 0.000 1.399 59 I HN 0.281 nan 8.210 nan 0.000 0.535 60 E N 4.852 125.064 120.200 0.020 0.000 2.076 60 E HA -0.056 4.294 4.350 0.000 0.000 0.190 60 E C 0.183 176.796 176.600 0.022 0.000 0.979 60 E CA 0.938 57.355 56.400 0.028 0.000 0.807 60 E CB 0.448 30.170 29.700 0.037 0.000 0.761 60 E HN 0.768 nan 8.360 nan 0.000 0.454 61 E N -2.070 118.134 120.200 0.006 0.000 2.407 61 E HA 0.457 4.807 4.350 0.000 0.000 0.279 61 E C -1.426 175.146 176.600 -0.047 0.000 1.012 61 E CA -0.862 55.517 56.400 -0.035 0.000 0.800 61 E CB 1.697 31.407 29.700 0.017 0.000 1.276 61 E HN -0.147 nan 8.360 nan 0.000 0.452 62 V N 1.893 121.764 119.914 -0.072 0.000 2.656 62 V HA 0.490 4.610 4.120 0.000 0.000 0.307 62 V C -0.877 175.226 176.094 0.015 0.000 1.051 62 V CA -0.902 61.363 62.300 -0.059 0.000 0.893 62 V CB 1.846 33.546 31.823 -0.205 0.000 0.999 62 V HN 0.654 nan 8.190 nan 0.000 0.426 63 N N 4.609 123.293 118.700 -0.027 0.000 2.314 63 N HA 0.622 5.362 4.740 0.000 0.000 0.294 63 N C -1.125 174.255 175.510 -0.216 0.000 1.029 63 N CA -0.455 52.495 53.050 -0.168 0.000 0.845 63 N CB 2.370 40.642 38.487 -0.359 0.000 1.321 63 N HN 0.579 nan 8.380 nan 0.000 0.481 64 M N 2.675 122.143 119.600 -0.221 0.000 2.043 64 M HA 0.404 4.884 4.480 0.000 0.000 0.322 64 M C -0.986 175.210 176.300 -0.174 0.000 0.962 64 M CA -0.615 54.630 55.300 -0.092 0.000 0.927 64 M CB 0.790 33.416 32.600 0.044 0.000 1.466 64 M HN 0.271 nan 8.290 nan 0.000 0.412 65 F N 1.412 121.381 119.950 0.032 0.000 2.396 65 F HA 0.453 4.980 4.527 0.000 0.000 0.343 65 F C 1.224 177.033 175.800 0.016 0.000 1.104 65 F CA -0.352 57.661 58.000 0.022 0.000 1.161 65 F CB 1.071 40.080 39.000 0.014 0.000 1.146 65 F HN 0.450 nan 8.300 nan 0.000 0.522 66 T N -1.469 113.184 114.554 0.166 0.000 2.950 66 T HA 0.266 4.616 4.350 0.000 0.000 0.288 66 T C 0.471 175.224 174.700 0.088 0.000 1.035 66 T CA -1.005 61.154 62.100 0.098 0.000 1.028 66 T CB 1.221 70.119 68.868 0.051 0.000 1.109 66 T HN 0.732 nan 8.240 nan 0.000 0.514 67 N N 0.317 119.052 118.700 0.058 0.000 2.421 67 N HA -0.024 4.716 4.740 0.000 0.000 0.201 67 N C 0.438 175.968 175.510 0.033 0.000 1.198 67 N CA -0.496 52.580 53.050 0.042 0.000 0.838 67 N CB 0.112 38.618 38.487 0.031 0.000 1.011 67 N HN 0.395 nan 8.380 nan 0.000 0.463 68 Q N 0.048 119.869 119.800 0.036 0.000 2.179 68 Q HA 0.146 4.486 4.340 0.000 0.000 0.213 68 Q C 0.776 176.792 176.000 0.028 0.000 0.833 68 Q CA 0.091 55.909 55.803 0.025 0.000 0.990 68 Q CB 0.924 29.672 28.738 0.018 0.000 1.132 68 Q HN 0.614 nan 8.270 nan 0.000 0.493 69 G N 1.873 110.700 108.800 0.043 0.000 2.160 69 G HA2 -0.288 3.672 3.960 0.000 0.000 0.251 69 G HA3 -0.288 3.672 3.960 0.000 0.000 0.251 69 G C 0.382 175.310 174.900 0.047 0.000 1.008 69 G CA 0.892 46.021 45.100 0.048 0.000 0.724 69 G HN 0.443 nan 8.290 nan 0.000 0.514 70 T N -3.174 111.406 114.554 0.043 0.000 2.940 70 T HA 0.801 5.152 4.350 0.000 0.000 0.288 70 T C -0.547 174.154 174.700 0.003 0.000 1.045 70 T CA -0.484 61.624 62.100 0.014 0.000 1.018 70 T CB 3.146 72.009 68.868 -0.008 0.000 1.151 70 T HN 0.952 nan 8.240 nan 0.000 0.529 71 V N 1.477 121.354 119.914 -0.062 0.000 2.623 71 V HA 0.409 4.529 4.120 0.000 0.000 0.304 71 V C -0.434 175.566 176.094 -0.156 0.000 1.054 71 V CA -0.922 61.275 62.300 -0.170 0.000 0.882 71 V CB 1.666 33.333 31.823 -0.259 0.000 1.002 71 V HN 0.893 nan 8.190 nan 0.000 0.424 72 I N 4.354 124.828 120.570 -0.160 0.000 2.308 72 I HA 0.309 4.479 4.170 0.000 0.000 0.293 72 I C -0.073 175.929 176.117 -0.191 0.000 1.078 72 I CA -0.145 61.047 61.300 -0.181 0.000 1.292 72 I CB 0.225 38.153 38.000 -0.119 0.000 1.423 72 I HN 0.679 nan 8.210 nan 0.000 0.493 73 H N 6.966 125.825 119.070 -0.352 0.000 2.488 73 H HA 0.518 5.074 4.556 0.000 0.000 0.322 73 H C -1.476 173.638 175.328 -0.356 0.000 1.078 73 H CA -0.436 55.467 56.048 -0.241 0.000 1.260 73 H CB 0.787 30.446 29.762 -0.171 0.000 1.425 73 H HN 0.300 nan 8.280 nan 0.000 0.471 74 F N 3.505 123.087 119.950 -0.614 0.000 2.467 74 F HA 0.263 4.790 4.527 -0.000 0.000 0.336 74 F C 0.431 175.912 175.800 -0.533 0.000 1.123 74 F CA -0.746 57.010 58.000 -0.407 0.000 0.964 74 F CB 1.198 40.060 39.000 -0.229 0.000 1.136 74 F HN 0.555 nan 8.300 nan 0.000 0.447 75 N N 3.004 121.636 118.700 -0.114 0.000 2.426 75 N HA 0.153 4.893 4.740 0.000 0.000 0.275 75 N C -0.531 175.007 175.510 0.046 0.000 1.019 75 N CA -0.129 52.912 53.050 -0.016 0.000 0.941 75 N CB 0.382 38.929 38.487 0.100 0.000 1.123 75 N HN 0.812 nan 8.380 nan 0.000 0.486 76 N N 1.245 119.964 118.700 0.032 0.000 2.705 76 N HA -0.158 4.582 4.740 0.000 0.000 0.255 76 N C -2.494 173.041 175.510 0.042 0.000 1.008 76 N CA -0.171 52.899 53.050 0.035 0.000 0.742 76 N CB -0.545 37.965 38.487 0.038 0.000 0.906 76 N HN 0.542 nan 8.380 nan 0.000 0.541 77 P HA 0.072 nan 4.420 nan 0.000 0.274 77 P C -0.322 176.978 177.300 0.000 0.000 1.256 77 P CA -0.118 63.000 63.100 0.030 0.000 0.795 77 P CB 0.847 32.520 31.700 -0.046 0.000 1.038 78 K N 0.261 120.659 120.400 -0.003 0.000 2.172 78 K HA 0.454 4.775 4.320 0.000 0.000 0.276 78 K C -1.233 175.351 176.600 -0.025 0.000 1.013 78 K CA -0.606 55.678 56.287 -0.007 0.000 0.913 78 K CB 0.543 33.044 32.500 0.002 0.000 1.055 78 K HN 0.177 nan 8.250 nan 0.000 0.461 79 V N 4.735 124.644 119.914 -0.009 0.000 2.760 79 V HA 0.269 4.389 4.120 0.000 0.000 0.309 79 V C -1.011 175.083 176.094 0.000 0.000 1.077 79 V CA -0.829 61.476 62.300 0.009 0.000 0.910 79 V CB 1.777 33.636 31.823 0.059 0.000 1.008 79 V HN 0.930 nan 8.190 nan 0.000 0.424 80 Q N 3.509 123.297 119.800 -0.020 0.000 2.387 80 Q HA 0.941 5.281 4.340 0.000 0.000 0.273 80 Q C -0.954 174.923 176.000 -0.205 0.000 1.089 80 Q CA -0.954 54.799 55.803 -0.084 0.000 0.824 80 Q CB 3.053 31.748 28.738 -0.072 0.000 1.367 80 Q HN 0.833 nan 8.270 nan 0.000 0.443 81 A N 0.991 123.604 122.820 -0.345 0.000 2.475 81 A HA 0.699 5.019 4.320 0.000 0.000 0.301 81 A C -1.155 176.156 177.584 -0.456 0.000 1.059 81 A CA -0.650 50.947 52.037 -0.734 0.000 0.710 81 A CB 2.332 20.670 19.000 -1.104 0.000 1.288 81 A HN 0.650 nan 8.150 nan 0.000 0.408 82 S N 2.205 117.640 115.700 -0.441 0.000 2.652 82 S HA 0.385 4.855 4.470 0.000 0.000 0.252 82 S C 0.681 175.163 174.600 -0.197 0.000 1.219 82 S CA -0.633 57.423 58.200 -0.241 0.000 1.151 82 S CB -0.211 62.902 63.200 -0.146 0.000 1.080 82 S HN 0.617 nan 8.310 nan 0.000 0.481 83 L N 3.435 124.559 121.223 -0.164 0.000 2.079 83 L HA -0.082 4.258 4.340 0.000 0.000 0.210 83 L C 2.902 179.751 176.870 -0.034 0.000 1.081 83 L CA 1.807 56.606 54.840 -0.068 0.000 0.752 83 L CB -0.763 41.274 42.059 -0.037 0.000 0.896 83 L HN 0.784 nan 8.230 nan 0.000 0.433 84 A N 0.066 122.859 122.820 -0.044 0.000 1.902 84 A HA -0.113 4.207 4.320 0.000 0.000 0.217 84 A C 2.334 179.905 177.584 -0.022 0.000 1.181 84 A CA 1.713 53.734 52.037 -0.027 0.000 0.623 84 A CB -0.546 18.436 19.000 -0.030 0.000 0.818 84 A HN 0.402 nan 8.150 nan 0.000 0.443 85 A N -1.101 121.699 122.820 -0.033 0.000 2.251 85 A HA 0.227 4.547 4.320 0.000 0.000 0.209 85 A C 0.657 178.238 177.584 -0.005 0.000 1.187 85 A CA 0.476 52.500 52.037 -0.022 0.000 0.823 85 A CB -0.880 18.101 19.000 -0.031 0.000 0.846 85 A HN 0.677 nan 8.150 nan 0.000 0.486 86 N N 0.269 118.970 118.700 0.002 0.000 2.705 86 N HA -0.156 4.584 4.740 0.000 0.000 0.255 86 N C -0.224 175.325 175.510 0.065 0.000 1.008 86 N CA 0.723 53.799 53.050 0.045 0.000 0.742 86 N CB -1.236 37.279 38.487 0.046 0.000 0.906 86 N HN 0.701 nan 8.380 nan 0.000 0.541 87 T N -2.793 111.779 114.554 0.031 0.000 2.900 87 T HA 0.748 5.098 4.350 0.000 0.000 0.295 87 T C -0.776 173.940 174.700 0.027 0.000 1.044 87 T CA -0.737 61.397 62.100 0.057 0.000 0.995 87 T CB 1.835 70.703 68.868 0.000 0.000 1.072 87 T HN 0.075 nan 8.240 nan 0.000 0.473 88 F N 0.422 120.351 119.950 -0.034 0.000 2.565 88 F HA 0.643 5.170 4.527 0.000 0.000 0.313 88 F C 0.279 176.041 175.800 -0.064 0.000 1.091 88 F CA -0.568 57.402 58.000 -0.050 0.000 0.915 88 F CB 2.944 41.908 39.000 -0.059 0.000 1.208 88 F HN 0.659 nan 8.300 nan 0.000 0.453 89 T N 4.429 119.034 114.554 0.085 0.000 2.792 89 T HA 0.671 5.021 4.350 0.000 0.000 0.280 89 T C -0.775 173.915 174.700 -0.018 0.000 0.990 89 T CA -0.326 61.784 62.100 0.017 0.000 0.960 89 T CB 0.815 69.675 68.868 -0.013 0.000 0.939 89 T HN 0.191 nan 8.240 nan 0.000 0.439 90 I N 2.851 123.361 120.570 -0.100 0.000 2.406 90 I HA 0.406 4.576 4.170 0.000 0.000 0.290 90 I C 0.186 176.191 176.117 -0.187 0.000 0.999 90 I CA -0.282 60.879 61.300 -0.232 0.000 1.124 90 I CB 2.088 39.758 38.000 -0.550 0.000 1.289 90 I HN 0.504 nan 8.210 nan 0.000 0.441 91 T N 4.408 118.895 114.554 -0.112 0.000 2.840 91 T HA 0.848 5.198 4.350 0.000 0.000 0.287 91 T C -0.035 174.698 174.700 0.054 0.000 0.991 91 T CA -0.759 61.336 62.100 -0.009 0.000 0.964 91 T CB 1.486 70.356 68.868 0.004 0.000 0.954 91 T HN 1.006 nan 8.240 nan 0.000 0.438 92 G N 1.234 110.131 108.800 0.161 0.000 2.324 92 G HA2 0.214 4.174 3.960 0.000 0.000 0.293 92 G HA3 0.214 4.174 3.960 0.000 0.000 0.293 92 G C -1.632 173.443 174.900 0.292 0.000 1.297 92 G CA -1.006 44.229 45.100 0.225 0.000 0.853 92 G HN 0.798 nan 8.290 nan 0.000 0.535 93 H N 0.645 119.787 119.070 0.120 0.000 2.899 93 H HA 0.557 5.113 4.556 0.000 0.000 0.303 93 H C 0.376 175.620 175.328 -0.140 0.000 1.042 93 H CA 0.555 56.611 56.048 0.015 0.000 1.479 93 H CB 0.939 30.699 29.762 -0.003 0.000 1.493 93 H HN 0.803 nan 8.280 nan 0.000 0.534 94 A N 4.740 127.138 122.820 -0.703 0.000 2.310 94 A HA 0.297 4.617 4.320 0.000 0.000 0.299 94 A C -0.145 176.944 177.584 -0.825 0.000 1.147 94 A CA -0.647 50.768 52.037 -1.038 0.000 0.818 94 A CB 0.696 19.113 19.000 -0.972 0.000 1.096 94 A HN 0.885 nan 8.150 nan 0.000 0.495 95 E N 1.288 121.153 120.200 -0.558 0.000 2.241 95 E HA 0.420 4.770 4.350 0.000 0.000 0.263 95 E C -1.167 175.308 176.600 -0.208 0.000 0.882 95 E CA -0.426 55.801 56.400 -0.289 0.000 0.769 95 E CB 1.366 31.014 29.700 -0.086 0.000 1.185 95 E HN 0.525 nan 8.360 nan 0.000 0.415 96 T N 4.512 118.965 114.554 -0.168 0.000 2.771 96 T HA 0.342 4.692 4.350 0.000 0.000 0.291 96 T C -0.515 174.134 174.700 -0.086 0.000 0.954 96 T CA -0.343 61.682 62.100 -0.125 0.000 1.045 96 T CB 0.742 69.547 68.868 -0.105 0.000 0.917 96 T HN 0.330 nan 8.240 nan 0.000 0.484 97 K N 2.247 122.599 120.400 -0.081 0.000 2.340 97 K HA 0.391 4.711 4.320 0.000 0.000 0.244 97 K C -0.333 176.239 176.600 -0.047 0.000 0.973 97 K CA -1.157 55.089 56.287 -0.067 0.000 0.828 97 K CB 1.431 33.877 32.500 -0.091 0.000 1.226 97 K HN 0.354 nan 8.250 nan 0.000 0.437 98 Q N 1.989 121.771 119.800 -0.031 0.000 2.313 98 Q HA -0.005 4.335 4.340 0.000 0.000 0.266 98 Q C 0.954 176.954 176.000 0.000 0.000 0.989 98 Q CA -0.004 55.793 55.803 -0.011 0.000 0.890 98 Q CB 0.880 29.613 28.738 -0.007 0.000 1.200 98 Q HN 0.534 nan 8.270 nan 0.000 0.396 99 L N 3.695 124.936 121.223 0.030 0.000 2.089 99 L HA -0.257 4.083 4.340 0.000 0.000 0.213 99 L C 1.873 178.770 176.870 0.046 0.000 1.079 99 L CA 2.251 57.134 54.840 0.070 0.000 0.758 99 L CB -0.817 41.309 42.059 0.112 0.000 0.891 99 L HN 0.707 nan 8.230 nan 0.000 0.433 100 T N -0.455 114.114 114.554 0.026 0.000 2.720 100 T HA -0.205 4.145 4.350 0.000 0.000 0.268 100 T C 1.590 176.291 174.700 0.003 0.000 1.037 100 T CA 1.762 63.870 62.100 0.014 0.000 1.144 100 T CB -0.203 68.670 68.868 0.008 0.000 0.864 100 T HN 0.556 nan 8.240 nan 0.000 0.444 101 E N 0.579 120.774 120.200 -0.008 0.000 2.265 101 E HA -0.022 4.328 4.350 0.000 0.000 0.196 101 E C 1.623 178.207 176.600 -0.027 0.000 0.996 101 E CA 0.809 57.196 56.400 -0.022 0.000 0.832 101 E CB -0.131 29.547 29.700 -0.037 0.000 0.756 101 E HN 0.546 nan 8.360 nan 0.000 0.491 102 M N 0.478 120.068 119.600 -0.017 0.000 2.371 102 M HA 0.177 4.658 4.480 0.000 0.000 0.246 102 M C 0.143 176.449 176.300 0.011 0.000 1.103 102 M CA -0.024 55.266 55.300 -0.018 0.000 1.010 102 M CB 0.452 33.041 32.600 -0.018 0.000 1.457 102 M HN -0.025 nan 8.290 nan 0.000 0.486 103 L N 1.453 122.685 121.223 0.014 0.000 2.439 103 L HA 0.192 4.532 4.340 0.000 0.000 0.261 103 L C -1.060 175.815 176.870 0.008 0.000 1.153 103 L CA -1.360 53.490 54.840 0.017 0.000 0.808 103 L CB 0.193 42.261 42.059 0.015 0.000 1.126 103 L HN 0.010 nan 8.230 nan 0.000 0.460 104 P HA -0.009 nan 4.420 nan 0.000 0.245 104 P C 1.297 178.609 177.300 0.020 0.000 1.203 104 P CA 0.256 63.364 63.100 0.013 0.000 0.792 104 P CB 0.268 31.973 31.700 0.008 0.000 0.997 105 S N -0.148 115.564 115.700 0.021 0.000 2.442 105 S HA -0.135 4.335 4.470 0.000 0.000 0.236 105 S C 1.792 176.421 174.600 0.048 0.000 1.007 105 S CA 0.549 58.766 58.200 0.028 0.000 0.965 105 S CB -1.163 62.051 63.200 0.023 0.000 0.773 105 S HN -0.010 nan 8.310 nan 0.000 0.504 106 I N 1.613 122.222 120.570 0.065 0.000 2.830 106 I HA 0.114 4.284 4.170 0.000 0.000 0.263 106 I C 1.913 178.086 176.117 0.093 0.000 1.230 106 I CA 0.259 61.632 61.300 0.122 0.000 1.480 106 I CB -0.536 37.571 38.000 0.178 0.000 1.095 106 I HN 0.330 nan 8.210 nan 0.000 0.455 107 L N 0.720 121.969 121.223 0.042 0.000 2.129 107 L HA -0.266 4.075 4.340 0.000 0.000 0.212 107 L C 1.904 178.767 176.870 -0.012 0.000 1.087 107 L CA 2.062 56.903 54.840 0.002 0.000 0.757 107 L CB -0.974 41.085 42.059 -0.001 0.000 0.896 107 L HN 0.553 nan 8.230 nan 0.000 0.434 108 N N -0.933 117.773 118.700 0.010 0.000 2.521 108 N HA -0.160 4.581 4.740 0.000 0.000 0.188 108 N C 1.383 176.896 175.510 0.004 0.000 1.146 108 N CA 0.181 53.234 53.050 0.004 0.000 0.893 108 N CB 0.053 38.549 38.487 0.015 0.000 0.975 108 N HN 0.516 nan 8.380 nan 0.000 0.451 109 Q N 0.214 120.021 119.800 0.012 0.000 2.281 109 Q HA 0.275 4.615 4.340 0.000 0.000 0.215 109 Q C 0.335 176.235 176.000 -0.166 0.000 0.867 109 Q CA -0.098 55.712 55.803 0.012 0.000 0.940 109 Q CB 0.769 29.621 28.738 0.190 0.000 1.111 109 Q HN 0.405 nan 8.270 nan 0.000 0.513 110 L N 0.000 121.083 121.223 -0.234 0.000 2.949 110 L HA 0.000 4.340 4.340 0.000 0.000 0.249 110 L CA 0.000 54.643 54.840 -0.329 0.000 0.813 110 L CB 0.000 41.877 42.059 -0.304 0.000 0.961 110 L HN 0.000 nan 8.230 nan 0.000 0.502