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 3dvn_1_U DATA FIRST_RESID -1 DATA SEQUENCE SHMQIFVKTL TGKTITLEVE PSDTIENVKA KIQDKEGIPP DQQRLIFAGK DATA SEQUENCE QLEDGRTLSD YNIQKESTLH LVLRL 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 S HA 0.000 nan 4.470 nan 0.000 0.000 -1 S C 0.000 174.585 174.600 -0.025 0.000 0.000 -1 S CA 0.000 58.188 58.200 -0.019 0.000 0.000 -1 S CB 0.000 63.189 63.200 -0.019 0.000 0.000 0 H N 2.605 121.660 119.070 -0.025 0.000 2.948 0 H HA 0.663 5.219 4.556 -0.000 0.000 0.351 0 H C 0.227 175.532 175.328 -0.039 0.000 1.079 0 H CA 0.862 56.891 56.048 -0.032 0.000 1.407 0 H CB 0.039 29.784 29.762 -0.028 0.000 1.373 0 H HN 0.629 nan 8.280 nan 0.000 0.605 1 M N 1.015 120.583 119.600 -0.053 0.000 2.619 1 M HA 0.494 4.974 4.480 -0.000 0.000 0.297 1 M C -1.113 175.125 176.300 -0.103 0.000 1.229 1 M CA -0.881 54.377 55.300 -0.070 0.000 0.860 1 M CB 2.225 34.783 32.600 -0.070 0.000 1.741 1 M HN 0.650 nan 8.290 nan 0.000 0.462 2 Q N 2.415 122.129 119.800 -0.143 0.000 2.259 2 Q HA 0.696 5.036 4.340 -0.000 0.000 0.249 2 Q C -0.860 174.909 176.000 -0.384 0.000 0.914 2 Q CA -0.493 55.165 55.803 -0.241 0.000 0.904 2 Q CB 2.049 30.634 28.738 -0.254 0.000 1.213 2 Q HN 0.758 nan 8.270 nan 0.000 0.428 3 I N -2.048 118.259 120.570 -0.439 0.000 3.074 3 I HA 0.625 4.795 4.170 -0.000 0.000 0.310 3 I C -1.245 174.539 176.117 -0.556 0.000 1.153 3 I CA -1.206 59.798 61.300 -0.493 0.000 0.993 3 I CB 1.852 39.736 38.000 -0.194 0.000 1.237 3 I HN 0.354 nan 8.210 nan 0.000 0.443 4 F N 2.138 122.102 119.950 0.023 0.000 2.508 4 F HA 0.708 5.235 4.527 -0.000 0.000 0.325 4 F C -0.384 175.413 175.800 -0.006 0.000 1.090 4 F CA -1.227 56.775 58.000 0.004 0.000 0.945 4 F CB 2.282 41.280 39.000 -0.002 0.000 1.156 4 F HN 0.093 nan 8.300 nan 0.000 0.463 5 V N 3.110 123.129 119.914 0.174 0.000 2.376 5 V HA 0.310 4.430 4.120 -0.000 0.000 0.287 5 V C -0.423 175.674 176.094 0.004 0.000 1.015 5 V CA -1.085 61.254 62.300 0.064 0.000 0.834 5 V CB 1.398 33.251 31.823 0.049 0.000 1.001 5 V HN 0.656 nan 8.190 nan 0.000 0.428 6 K N 3.149 123.492 120.400 -0.096 0.000 2.211 6 K HA 0.560 4.879 4.320 -0.000 0.000 0.275 6 K C 0.560 177.090 176.600 -0.117 0.000 1.024 6 K CA -0.396 55.801 56.287 -0.150 0.000 0.887 6 K CB 1.832 34.155 32.500 -0.295 0.000 1.084 6 K HN 0.851 nan 8.250 nan 0.000 0.463 7 T N -0.481 114.038 114.554 -0.059 0.000 2.833 7 T HA 0.120 4.470 4.350 -0.000 0.000 0.292 7 T C 1.236 175.930 174.700 -0.011 0.000 1.031 7 T CA -0.749 61.337 62.100 -0.023 0.000 0.937 7 T CB 0.406 69.267 68.868 -0.011 0.000 1.256 7 T HN 0.462 nan 8.240 nan 0.000 0.551 8 L N 0.811 122.037 121.223 0.006 0.000 2.005 8 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 8 L C 2.710 179.582 176.870 0.004 0.000 1.072 8 L CA 2.562 57.410 54.840 0.013 0.000 0.744 8 L CB -1.203 40.864 42.059 0.013 0.000 0.895 8 L HN 1.012 nan 8.230 nan 0.000 0.433 9 T N -2.914 111.638 114.554 -0.002 0.000 3.113 9 T HA 0.217 4.567 4.350 -0.000 0.000 0.263 9 T C 1.310 176.002 174.700 -0.013 0.000 1.143 9 T CA 0.402 62.499 62.100 -0.006 0.000 1.090 9 T CB -0.518 68.347 68.868 -0.005 0.000 0.922 9 T HN 0.828 nan 8.240 nan 0.000 0.521 10 G N 0.966 109.754 108.800 -0.020 0.000 2.167 10 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.194 10 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.194 10 G C -0.271 174.606 174.900 -0.039 0.000 1.027 10 G CA -0.135 44.945 45.100 -0.032 0.000 0.717 10 G HN 0.742 nan 8.290 nan 0.000 0.501 11 K N 0.785 121.165 120.400 -0.034 0.000 2.183 11 K HA 0.556 4.875 4.320 -0.000 0.000 0.274 11 K C -0.184 176.395 176.600 -0.034 0.000 1.009 11 K CA -0.331 55.937 56.287 -0.030 0.000 0.888 11 K CB 0.667 33.157 32.500 -0.016 0.000 1.078 11 K HN 0.078 nan 8.250 nan 0.000 0.459 12 T N 5.101 119.632 114.554 -0.038 0.000 2.744 12 T HA 0.402 4.752 4.350 -0.000 0.000 0.291 12 T C 0.002 174.718 174.700 0.027 0.000 0.957 12 T CA -0.438 61.645 62.100 -0.027 0.000 1.002 12 T CB 0.265 69.067 68.868 -0.109 0.000 0.919 12 T HN 0.412 nan 8.240 nan 0.000 0.468 13 I N 2.888 123.501 120.570 0.073 0.000 2.406 13 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 13 I C 0.182 176.390 176.117 0.150 0.000 0.999 13 I CA -0.738 60.614 61.300 0.086 0.000 1.124 13 I CB 1.939 39.969 38.000 0.050 0.000 1.289 13 I HN 0.488 nan 8.210 nan 0.000 0.441 14 T N 7.025 121.667 114.554 0.146 0.000 2.771 14 T HA 0.689 5.039 4.350 -0.000 0.000 0.281 14 T C -0.296 174.430 174.700 0.043 0.000 0.982 14 T CA -0.515 61.673 62.100 0.146 0.000 0.978 14 T CB 0.986 69.982 68.868 0.213 0.000 0.930 14 T HN 0.267 nan 8.240 nan 0.000 0.447 15 L N 2.478 123.692 121.223 -0.014 0.000 2.354 15 L HA 0.512 4.851 4.340 -0.000 0.000 0.269 15 L C -0.058 176.779 176.870 -0.056 0.000 1.005 15 L CA -1.170 53.655 54.840 -0.025 0.000 0.819 15 L CB 1.852 43.899 42.059 -0.021 0.000 1.311 15 L HN 0.464 nan 8.230 nan 0.000 0.423 16 E N 3.464 123.641 120.200 -0.038 0.000 2.044 16 E HA 0.369 4.719 4.350 -0.000 0.000 0.282 16 E C -0.653 175.923 176.600 -0.041 0.000 1.031 16 E CA -0.259 56.114 56.400 -0.044 0.000 0.824 16 E CB 1.565 31.248 29.700 -0.028 0.000 1.076 16 E HN 0.366 nan 8.360 nan 0.000 0.395 17 V N -0.335 119.547 119.914 -0.053 0.000 2.864 17 V HA 0.546 4.665 4.120 -0.000 0.000 0.314 17 V C -0.004 176.063 176.094 -0.046 0.000 1.073 17 V CA -1.150 61.123 62.300 -0.045 0.000 0.956 17 V CB 2.261 34.055 31.823 -0.048 0.000 1.023 17 V HN 0.387 nan 8.190 nan 0.000 0.435 18 E N 2.957 123.134 120.200 -0.037 0.000 2.204 18 E HA 0.415 4.765 4.350 -0.000 0.000 0.276 18 E C -2.076 174.500 176.600 -0.040 0.000 0.974 18 E CA -2.014 54.364 56.400 -0.036 0.000 0.815 18 E CB 2.377 32.060 29.700 -0.028 0.000 1.119 18 E HN 0.556 nan 8.360 nan 0.000 0.393 19 P HA -0.161 nan 4.420 nan 0.000 0.221 19 P C 0.890 178.163 177.300 -0.045 0.000 1.145 19 P CA 1.037 64.106 63.100 -0.051 0.000 0.795 19 P CB 0.197 31.866 31.700 -0.052 0.000 0.775 20 S N -2.629 113.049 115.700 -0.037 0.000 2.631 20 S HA 0.057 4.527 4.470 -0.000 0.000 0.217 20 S C 0.482 175.066 174.600 -0.026 0.000 0.958 20 S CA -0.353 57.827 58.200 -0.033 0.000 0.920 20 S CB -0.847 62.336 63.200 -0.029 0.000 0.776 20 S HN -0.057 nan 8.310 nan 0.000 0.517 21 D N 3.777 124.163 120.400 -0.024 0.000 2.350 21 D HA 0.241 4.881 4.640 -0.000 0.000 0.249 21 D C 0.624 176.919 176.300 -0.008 0.000 1.119 21 D CA 0.350 54.340 54.000 -0.016 0.000 0.886 21 D CB 1.495 42.285 40.800 -0.016 0.000 1.195 21 D HN 0.486 nan 8.370 nan 0.000 0.437 22 T N -0.398 114.155 114.554 -0.002 0.000 2.856 22 T HA 0.069 4.419 4.350 -0.000 0.000 0.306 22 T C 1.795 176.509 174.700 0.024 0.000 1.062 22 T CA -0.816 61.290 62.100 0.010 0.000 1.083 22 T CB 0.688 69.562 68.868 0.010 0.000 0.984 22 T HN 0.125 nan 8.240 nan 0.000 0.542 23 I N 1.570 122.169 120.570 0.048 0.000 2.264 23 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 23 I C 3.104 179.242 176.117 0.035 0.000 1.111 23 I CA 2.009 63.343 61.300 0.056 0.000 1.382 23 I CB -2.259 35.796 38.000 0.093 0.000 1.060 23 I HN 1.006 nan 8.210 nan 0.000 0.418 24 E N 1.227 121.445 120.200 0.030 0.000 2.110 24 E HA -0.245 4.104 4.350 -0.000 0.000 0.193 24 E C 1.833 178.442 176.600 0.014 0.000 0.988 24 E CA 1.679 58.092 56.400 0.021 0.000 0.804 24 E CB -1.407 28.304 29.700 0.018 0.000 0.745 24 E HN 0.704 nan 8.360 nan 0.000 0.458 25 N N -0.104 118.603 118.700 0.011 0.000 2.104 25 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 25 N C 2.023 177.536 175.510 0.006 0.000 1.024 25 N CA 1.528 54.581 53.050 0.006 0.000 0.853 25 N CB -0.132 38.356 38.487 0.001 0.000 1.008 25 N HN 0.299 nan 8.380 nan 0.000 0.424 26 V N 1.817 121.736 119.914 0.008 0.000 2.237 26 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 26 V C 2.054 178.155 176.094 0.011 0.000 1.046 26 V CA 1.684 63.989 62.300 0.007 0.000 1.007 26 V CB -0.500 31.329 31.823 0.011 0.000 0.638 26 V HN 0.285 nan 8.190 nan 0.000 0.445 27 K N 0.367 120.775 120.400 0.014 0.000 2.113 27 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 27 K C 2.269 178.876 176.600 0.012 0.000 1.047 27 K CA 1.583 57.879 56.287 0.015 0.000 0.928 27 K CB -0.470 32.040 32.500 0.016 0.000 0.716 27 K HN 0.505 nan 8.250 nan 0.000 0.446 28 A N 1.809 124.635 122.820 0.010 0.000 1.873 28 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 28 A C 1.942 179.530 177.584 0.006 0.000 1.186 28 A CA 1.452 53.494 52.037 0.008 0.000 0.616 28 A CB -0.292 18.711 19.000 0.006 0.000 0.823 28 A HN 0.172 nan 8.150 nan 0.000 0.442 29 K N -0.544 119.859 120.400 0.005 0.000 2.209 29 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 29 K C 1.675 178.279 176.600 0.007 0.000 1.048 29 K CA 1.247 57.537 56.287 0.004 0.000 0.940 29 K CB -0.309 32.191 32.500 0.001 0.000 0.729 29 K HN 0.574 nan 8.250 nan 0.000 0.451 30 I N 0.586 121.162 120.570 0.009 0.000 2.315 30 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 30 I C 2.587 178.710 176.117 0.011 0.000 1.117 30 I CA 1.065 62.372 61.300 0.012 0.000 1.404 30 I CB -0.164 37.845 38.000 0.015 0.000 1.071 30 I HN 0.246 nan 8.210 nan 0.000 0.419 31 Q N 0.694 120.499 119.800 0.009 0.000 2.291 31 Q HA -0.216 4.124 4.340 -0.000 0.000 0.205 31 Q C 1.304 177.308 176.000 0.007 0.000 0.970 31 Q CA 1.213 57.021 55.803 0.008 0.000 0.876 31 Q CB 0.119 28.862 28.738 0.008 0.000 0.935 31 Q HN 0.463 nan 8.270 nan 0.000 0.455 32 D N -0.214 120.191 120.400 0.007 0.000 2.348 32 D HA -0.059 4.581 4.640 -0.000 0.000 0.216 32 D C 1.006 177.310 176.300 0.007 0.000 0.970 32 D CA 0.928 54.932 54.000 0.006 0.000 0.889 32 D CB 0.321 41.124 40.800 0.005 0.000 0.912 32 D HN 0.258 nan 8.370 nan 0.000 0.524 33 K N -0.456 119.949 120.400 0.009 0.000 2.474 33 K HA 0.084 4.404 4.320 -0.000 0.000 0.202 33 K C 1.305 177.911 176.600 0.009 0.000 1.248 33 K CA 0.113 56.405 56.287 0.010 0.000 0.946 33 K CB 1.103 33.611 32.500 0.013 0.000 1.102 33 K HN -0.151 nan 8.250 nan 0.000 0.541 34 E N -0.481 119.725 120.200 0.009 0.000 2.399 34 E HA 0.107 4.457 4.350 -0.000 0.000 0.205 34 E C 0.862 177.466 176.600 0.007 0.000 0.906 34 E CA 0.741 57.146 56.400 0.009 0.000 0.998 34 E CB 1.162 30.868 29.700 0.010 0.000 1.002 34 E HN 0.333 nan 8.360 nan 0.000 0.501 35 G N 2.087 110.892 108.800 0.007 0.000 2.137 35 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.237 35 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.237 35 G C 0.115 175.020 174.900 0.007 0.000 1.002 35 G CA 0.066 45.170 45.100 0.006 0.000 0.702 35 G HN 0.129 nan 8.290 nan 0.000 0.515 36 I N 1.841 122.416 120.570 0.008 0.000 2.352 36 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 36 I C -1.735 174.387 176.117 0.009 0.000 1.036 36 I CA -3.086 58.219 61.300 0.008 0.000 1.336 36 I CB 0.586 38.592 38.000 0.010 0.000 1.407 36 I HN -0.058 nan 8.210 nan 0.000 0.497 37 P HA 0.180 nan 4.420 nan 0.000 0.271 37 P C -2.213 175.092 177.300 0.010 0.000 1.226 37 P CA -1.358 61.747 63.100 0.008 0.000 0.765 37 P CB 0.404 32.108 31.700 0.007 0.000 0.835 38 P HA -0.255 nan 4.420 nan 0.000 0.218 38 P C 1.221 178.529 177.300 0.012 0.000 1.154 38 P CA 1.838 64.945 63.100 0.012 0.000 0.872 38 P CB -0.171 31.536 31.700 0.011 0.000 0.790 39 D N -0.857 119.549 120.400 0.011 0.000 2.219 39 D HA -0.176 4.464 4.640 -0.000 0.000 0.205 39 D C 1.548 177.854 176.300 0.011 0.000 0.970 39 D CA 1.012 55.019 54.000 0.011 0.000 0.851 39 D CB -0.962 39.844 40.800 0.010 0.000 0.943 39 D HN 0.300 nan 8.370 nan 0.000 0.488 40 Q N -0.050 119.756 119.800 0.010 0.000 2.444 40 Q HA 0.061 4.401 4.340 -0.000 0.000 0.206 40 Q C 0.356 176.363 176.000 0.011 0.000 0.948 40 Q CA 0.219 56.028 55.803 0.010 0.000 0.946 40 Q CB 0.333 29.076 28.738 0.009 0.000 1.027 40 Q HN 0.472 nan 8.270 nan 0.000 0.513 41 Q N 0.581 120.389 119.800 0.013 0.000 2.214 41 Q HA 0.454 4.794 4.340 -0.000 0.000 0.251 41 Q C -0.535 175.474 176.000 0.015 0.000 0.936 41 Q CA -0.316 55.496 55.803 0.015 0.000 0.894 41 Q CB 1.654 30.402 28.738 0.016 0.000 1.252 41 Q HN -0.040 nan 8.270 nan 0.000 0.448 42 R N 2.354 122.864 120.500 0.017 0.000 2.510 42 R HA 0.380 4.720 4.340 -0.000 0.000 0.294 42 R C -1.744 174.568 176.300 0.020 0.000 1.056 42 R CA -0.307 55.802 56.100 0.014 0.000 0.918 42 R CB 0.804 31.111 30.300 0.011 0.000 1.187 42 R HN 0.597 nan 8.270 nan 0.000 0.437 43 L N 5.296 126.527 121.223 0.014 0.000 2.322 43 L HA 0.577 4.917 4.340 -0.000 0.000 0.279 43 L C -0.285 176.590 176.870 0.010 0.000 1.036 43 L CA -1.057 53.798 54.840 0.026 0.000 0.807 43 L CB 1.711 43.785 42.059 0.025 0.000 1.226 43 L HN 0.446 nan 8.230 nan 0.000 0.433 44 I N 2.919 123.523 120.570 0.058 0.000 2.447 44 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 44 I C -0.856 175.333 176.117 0.120 0.000 1.023 44 I CA -0.359 60.960 61.300 0.033 0.000 1.083 44 I CB 1.647 39.643 38.000 -0.007 0.000 1.245 44 I HN 0.387 nan 8.210 nan 0.000 0.434 45 F N 5.873 125.769 119.950 -0.089 0.000 2.449 45 F HA 0.680 5.207 4.527 -0.000 0.000 0.342 45 F C 0.885 176.648 175.800 -0.061 0.000 1.127 45 F CA -0.329 57.648 58.000 -0.038 0.000 0.975 45 F CB 1.569 40.544 39.000 -0.042 0.000 1.146 45 F HN 0.753 nan 8.300 nan 0.000 0.444 46 A N 4.128 126.517 122.820 -0.718 0.000 2.745 46 A HA 0.085 4.405 4.320 -0.000 0.000 0.296 46 A C 1.339 178.759 177.584 -0.274 0.000 1.500 46 A CA 1.255 52.941 52.037 -0.585 0.000 0.766 46 A CB -2.299 16.245 19.000 -0.761 0.000 1.030 46 A HN 2.684 nan 8.150 nan 0.000 0.489 47 G N -1.720 106.938 108.800 -0.236 0.000 2.295 47 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.287 47 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.287 47 G C -0.087 174.755 174.900 -0.096 0.000 1.055 47 G CA 1.029 46.035 45.100 -0.157 0.000 0.922 47 G HN 1.142 nan 8.290 nan 0.000 0.503 48 K N -0.728 119.617 120.400 -0.092 0.000 2.400 48 K HA 0.520 4.840 4.320 -0.000 0.000 0.246 48 K C -0.005 176.515 176.600 -0.133 0.000 0.995 48 K CA -1.033 55.206 56.287 -0.080 0.000 0.840 48 K CB 1.590 34.059 32.500 -0.052 0.000 1.293 48 K HN 0.345 nan 8.250 nan 0.000 0.445 49 Q N 1.604 121.332 119.800 -0.121 0.000 2.286 49 Q HA 0.274 4.614 4.340 -0.000 0.000 0.257 49 Q C -0.918 174.910 176.000 -0.287 0.000 0.941 49 Q CA -0.240 55.490 55.803 -0.122 0.000 0.912 49 Q CB 0.510 29.233 28.738 -0.026 0.000 1.192 49 Q HN 0.436 nan 8.270 nan 0.000 0.410 50 L N 4.758 125.829 121.223 -0.254 0.000 2.314 50 L HA 0.357 4.696 4.340 -0.000 0.000 0.275 50 L C -0.126 176.761 176.870 0.028 0.000 1.068 50 L CA -0.410 54.273 54.840 -0.262 0.000 0.894 50 L CB 0.563 42.499 42.059 -0.206 0.000 1.275 50 L HN 0.691 nan 8.230 nan 0.000 0.432 51 E N 1.231 121.530 120.200 0.165 0.000 2.392 51 E HA -0.041 4.309 4.350 -0.000 0.000 0.264 51 E C 0.126 176.801 176.600 0.126 0.000 1.024 51 E CA -0.413 56.069 56.400 0.137 0.000 0.903 51 E CB 1.243 31.032 29.700 0.149 0.000 0.963 51 E HN 0.435 nan 8.360 nan 0.000 0.432 52 D N 2.160 122.605 120.400 0.074 0.000 2.144 52 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 52 D C 1.630 177.960 176.300 0.050 0.000 0.984 52 D CA 1.105 55.139 54.000 0.056 0.000 0.834 52 D CB -0.219 40.603 40.800 0.036 0.000 0.955 52 D HN 0.647 nan 8.370 nan 0.000 0.465 53 G N -0.228 108.599 108.800 0.045 0.000 3.124 53 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.212 53 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.212 53 G C 0.554 175.462 174.900 0.014 0.000 1.181 53 G CA -0.196 44.919 45.100 0.025 0.000 0.803 53 G HN 0.075 nan 8.290 nan 0.000 0.529 54 R N -0.058 120.463 120.500 0.034 0.000 2.778 54 R HA 0.486 4.826 4.340 -0.000 0.000 0.277 54 R C -0.045 176.258 176.300 0.006 0.000 0.977 54 R CA -0.471 55.622 56.100 -0.012 0.000 0.950 54 R CB 1.387 31.653 30.300 -0.057 0.000 1.165 54 R HN 0.195 nan 8.270 nan 0.000 0.474 55 T N -1.506 113.018 114.554 -0.051 0.000 2.902 55 T HA 0.260 4.610 4.350 -0.000 0.000 0.280 55 T C 1.644 176.334 174.700 -0.017 0.000 0.992 55 T CA -0.828 61.254 62.100 -0.030 0.000 1.015 55 T CB 0.734 69.572 68.868 -0.050 0.000 1.044 55 T HN 0.443 nan 8.240 nan 0.000 0.520 56 L N 1.158 122.376 121.223 -0.008 0.000 2.079 56 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 56 L C 3.101 179.928 176.870 -0.071 0.000 1.081 56 L CA 1.687 56.515 54.840 -0.020 0.000 0.752 56 L CB -0.823 41.206 42.059 -0.051 0.000 0.896 56 L HN 0.945 nan 8.230 nan 0.000 0.433 57 S N -1.455 114.197 115.700 -0.081 0.000 2.442 57 S HA -0.174 4.296 4.470 -0.000 0.000 0.236 57 S C 1.469 175.996 174.600 -0.122 0.000 1.007 57 S CA 1.071 59.215 58.200 -0.093 0.000 0.965 57 S CB -0.367 62.789 63.200 -0.074 0.000 0.773 57 S HN 0.393 nan 8.310 nan 0.000 0.504 58 D N 0.640 120.933 120.400 -0.179 0.000 2.219 58 D HA -0.013 4.627 4.640 -0.000 0.000 0.205 58 D C 0.430 176.494 176.300 -0.393 0.000 0.970 58 D CA 0.989 54.797 54.000 -0.321 0.000 0.851 58 D CB -0.159 40.357 40.800 -0.474 0.000 0.943 58 D HN 0.645 nan 8.370 nan 0.000 0.488 59 Y N -0.028 120.212 120.300 -0.100 0.000 2.681 59 Y HA 0.126 4.676 4.550 -0.000 0.000 0.267 59 Y C 0.526 176.281 175.900 -0.241 0.000 1.166 59 Y CA -0.698 57.335 58.100 -0.111 0.000 1.209 59 Y CB 0.173 38.568 38.460 -0.108 0.000 1.161 59 Y HN -0.225 nan 8.280 nan 0.000 0.534 60 N N 1.444 120.091 118.700 -0.088 0.000 2.721 60 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 60 N C -0.709 174.614 175.510 -0.311 0.000 1.072 60 N CA 0.470 53.453 53.050 -0.113 0.000 0.710 60 N CB -1.268 37.233 38.487 0.024 0.000 0.993 60 N HN 0.479 nan 8.380 nan 0.000 0.547 61 I N 0.972 121.286 120.570 -0.427 0.000 2.416 61 I HA 0.061 4.231 4.170 -0.000 0.000 0.288 61 I C 1.092 177.079 176.117 -0.217 0.000 1.051 61 I CA 0.257 61.250 61.300 -0.511 0.000 1.375 61 I CB 0.831 38.568 38.000 -0.440 0.000 1.407 61 I HN 0.239 nan 8.210 nan 0.000 0.516 62 Q N 4.516 124.240 119.800 -0.128 0.000 3.156 62 Q HA 0.429 4.769 4.340 -0.000 0.000 0.301 62 Q C -0.795 175.178 176.000 -0.046 0.000 1.026 62 Q CA -1.153 54.614 55.803 -0.059 0.000 0.827 62 Q CB 1.428 30.154 28.738 -0.019 0.000 1.490 62 Q HN 0.378 nan 8.270 nan 0.000 0.492 63 K N 2.055 122.434 120.400 -0.035 0.000 2.405 63 K HA -0.088 4.232 4.320 -0.000 0.000 0.276 63 K C -0.836 175.737 176.600 -0.046 0.000 1.099 63 K CA 0.790 57.048 56.287 -0.049 0.000 1.120 63 K CB -0.140 32.346 32.500 -0.024 0.000 0.877 63 K HN 0.486 nan 8.250 nan 0.000 0.472 64 E N 0.150 120.259 120.200 -0.152 0.000 2.442 64 E HA -0.181 4.169 4.350 -0.000 0.000 0.256 64 E C -0.795 175.804 176.600 -0.001 0.000 1.095 64 E CA 0.123 56.388 56.400 -0.225 0.000 0.747 64 E CB -1.252 28.448 29.700 0.001 0.000 1.310 64 E HN 0.560 nan 8.360 nan 0.000 0.396 65 S N 0.016 115.715 115.700 -0.001 0.000 2.645 65 S HA 0.416 4.886 4.470 -0.000 0.000 0.266 65 S C 0.359 175.087 174.600 0.213 0.000 1.258 65 S CA -0.337 57.965 58.200 0.170 0.000 0.990 65 S CB 1.619 64.947 63.200 0.215 0.000 0.967 65 S HN 0.183 nan 8.310 nan 0.000 0.556 66 T N 2.223 116.952 114.554 0.292 0.000 2.792 66 T HA 0.539 4.889 4.350 -0.000 0.000 0.280 66 T C -0.658 174.202 174.700 0.266 0.000 0.990 66 T CA -0.428 61.824 62.100 0.253 0.000 0.960 66 T CB 0.301 69.283 68.868 0.189 0.000 0.939 66 T HN 0.311 nan 8.240 nan 0.000 0.439 67 L N 3.175 124.511 121.223 0.189 0.000 2.330 67 L HA 0.540 4.880 4.340 -0.000 0.000 0.271 67 L C 0.106 177.030 176.870 0.090 0.000 1.013 67 L CA -1.091 53.878 54.840 0.215 0.000 0.816 67 L CB 1.459 43.613 42.059 0.158 0.000 1.287 67 L HN 0.574 nan 8.230 nan 0.000 0.435 68 H N 3.141 122.241 119.070 0.049 0.000 2.581 68 H HA 0.265 4.821 4.556 -0.000 0.000 0.308 68 H C -0.875 174.464 175.328 0.017 0.000 1.040 68 H CA -0.789 55.273 56.048 0.024 0.000 1.231 68 H CB 2.348 32.111 29.762 0.001 0.000 1.396 68 H HN 0.228 nan 8.280 nan 0.000 0.467 69 L N 4.976 126.245 121.223 0.077 0.000 2.265 69 L HA 0.255 4.594 4.340 -0.000 0.000 0.288 69 L C -0.885 176.014 176.870 0.048 0.000 1.058 69 L CA -0.394 54.477 54.840 0.052 0.000 0.809 69 L CB 0.879 42.956 42.059 0.030 0.000 1.179 69 L HN 0.279 nan 8.230 nan 0.000 0.429 70 V N 6.721 126.659 119.914 0.041 0.000 2.378 70 V HA 0.362 4.481 4.120 -0.000 0.000 0.288 70 V C 0.282 176.389 176.094 0.021 0.000 1.016 70 V CA -0.715 61.603 62.300 0.031 0.000 0.840 70 V CB 1.272 33.113 31.823 0.029 0.000 0.994 70 V HN 0.672 nan 8.190 nan 0.000 0.431 71 L N 5.107 126.341 121.223 0.017 0.000 2.467 71 L HA 0.500 4.840 4.340 -0.000 0.000 0.270 71 L C 0.445 177.321 176.870 0.011 0.000 1.205 71 L CA -0.079 54.769 54.840 0.013 0.000 0.828 71 L CB 0.205 42.270 42.059 0.011 0.000 1.101 71 L HN 0.454 nan 8.230 nan 0.000 0.479 72 R N 2.647 123.153 120.500 0.010 0.000 2.575 72 R HA 0.763 5.103 4.340 -0.000 0.000 0.293 72 R C -1.036 175.269 176.300 0.007 0.000 0.983 72 R CA -0.642 55.463 56.100 0.008 0.000 0.887 72 R CB 1.992 32.297 30.300 0.008 0.000 1.184 72 R HN 0.551 nan 8.270 nan 0.000 0.445 73 L N 0.000 121.227 121.223 0.006 0.000 2.949 73 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 73 L CA 0.000 54.843 54.840 0.005 0.000 0.813 73 L CB 0.000 42.062 42.059 0.005 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502