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 1per_1_R DATA FIRST_RESID 1 DATA SEQUENCE SISSRVKSKR IQLGLNQAEL AQKVGTTQQS IEQLENGKTK RPRFLPELAS DATA SEQUENCE ALGVSVDWLL NGT 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 0.327 1 S C 0.000 174.510 174.600 -0.150 0.000 1.055 1 S CA 0.000 58.128 58.200 -0.119 0.000 1.107 1 S CB 0.000 63.153 63.200 -0.079 0.000 0.593 2 I N 1.386 121.874 120.570 -0.136 0.000 2.286 2 I HA -0.181 3.989 4.170 0.000 0.000 0.248 2 I C 2.030 178.098 176.117 -0.082 0.000 1.115 2 I CA 1.886 63.106 61.300 -0.133 0.000 1.392 2 I CB -0.388 37.546 38.000 -0.110 0.000 1.065 2 I HN 0.699 nan 8.210 nan 0.000 0.418 3 S N 0.592 116.257 115.700 -0.059 0.000 2.353 3 S HA -0.198 4.272 4.470 0.000 0.000 0.222 3 S C 2.042 176.631 174.600 -0.019 0.000 1.035 3 S CA 1.909 60.093 58.200 -0.025 0.000 1.025 3 S CB -0.233 62.954 63.200 -0.021 0.000 0.902 3 S HN 0.563 nan 8.310 nan 0.000 0.440 4 S N 1.421 117.097 115.700 -0.040 0.000 2.359 4 S HA -0.144 4.326 4.470 0.000 0.000 0.222 4 S C 1.936 176.523 174.600 -0.020 0.000 1.038 4 S CA 1.265 59.446 58.200 -0.031 0.000 1.051 4 S CB -0.360 62.807 63.200 -0.055 0.000 0.944 4 S HN 0.429 nan 8.310 nan 0.000 0.433 5 R N 0.443 120.890 120.500 -0.087 0.000 2.096 5 R HA -0.101 4.239 4.340 0.000 0.000 0.240 5 R C 2.302 178.648 176.300 0.076 0.000 1.139 5 R CA 1.578 57.632 56.100 -0.078 0.000 0.952 5 R CB -0.855 29.173 30.300 -0.454 0.000 0.854 5 R HN 0.276 nan 8.270 nan 0.000 0.436 6 V N 1.302 121.245 119.914 0.047 0.000 2.261 6 V HA -0.278 3.842 4.120 0.000 0.000 0.246 6 V C 2.379 178.525 176.094 0.086 0.000 1.047 6 V CA 1.830 64.184 62.300 0.090 0.000 1.015 6 V CB -0.531 31.340 31.823 0.081 0.000 0.642 6 V HN 0.320 nan 8.190 nan 0.000 0.446 7 K N 0.015 120.451 120.400 0.061 0.000 2.063 7 K HA -0.192 4.128 4.320 0.000 0.000 0.208 7 K C 2.397 179.033 176.600 0.061 0.000 1.048 7 K CA 1.836 58.155 56.287 0.053 0.000 0.928 7 K CB -0.198 32.324 32.500 0.037 0.000 0.713 7 K HN 0.472 nan 8.250 nan 0.000 0.442 8 S N 1.002 116.747 115.700 0.076 0.000 2.363 8 S HA -0.110 4.361 4.470 0.000 0.000 0.218 8 S C 1.644 176.297 174.600 0.089 0.000 1.035 8 S CA 1.209 59.461 58.200 0.086 0.000 1.043 8 S CB -0.189 63.082 63.200 0.119 0.000 0.986 8 S HN 0.277 nan 8.310 nan 0.000 0.423 9 K N 1.036 121.510 120.400 0.123 0.000 2.360 9 K HA -0.047 4.274 4.320 0.000 0.000 0.201 9 K C 2.152 178.795 176.600 0.071 0.000 1.046 9 K CA 0.599 56.946 56.287 0.100 0.000 0.940 9 K CB -0.227 32.356 32.500 0.139 0.000 0.748 9 K HN 0.299 nan 8.250 nan 0.000 0.465 10 R N 0.897 121.439 120.500 0.070 0.000 2.057 10 R HA -0.016 4.324 4.340 0.000 0.000 0.229 10 R C 2.304 178.627 176.300 0.038 0.000 1.136 10 R CA 0.993 57.124 56.100 0.052 0.000 0.952 10 R CB -0.157 30.173 30.300 0.051 0.000 0.848 10 R HN 0.048 nan 8.270 nan 0.000 0.430 11 I N 0.928 121.521 120.570 0.038 0.000 2.252 11 I HA -0.287 3.883 4.170 0.000 0.000 0.245 11 I C 2.744 178.877 176.117 0.026 0.000 1.102 11 I CA 1.417 62.735 61.300 0.029 0.000 1.385 11 I CB -0.348 37.671 38.000 0.031 0.000 1.064 11 I HN 0.399 nan 8.210 nan 0.000 0.414 12 Q N 1.329 121.148 119.800 0.032 0.000 2.226 12 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 12 Q C 2.016 178.025 176.000 0.015 0.000 0.975 12 Q CA 1.459 57.276 55.803 0.024 0.000 0.866 12 Q CB -0.016 28.739 28.738 0.028 0.000 0.915 12 Q HN 0.534 nan 8.270 nan 0.000 0.440 13 L N -0.707 120.528 121.223 0.018 0.000 2.558 13 L HA 0.267 4.607 4.340 0.000 0.000 0.225 13 L C 1.259 178.135 176.870 0.010 0.000 1.128 13 L CA 0.386 55.233 54.840 0.012 0.000 0.868 13 L CB 0.180 42.247 42.059 0.014 0.000 1.006 13 L HN 0.482 nan 8.230 nan 0.000 0.454 14 G N 0.649 109.457 108.800 0.013 0.000 2.143 14 G HA2 -0.274 3.686 3.960 0.000 0.000 0.248 14 G HA3 -0.274 3.686 3.960 0.000 0.000 0.248 14 G C 0.135 175.040 174.900 0.009 0.000 0.991 14 G CA -0.069 45.037 45.100 0.010 0.000 0.689 14 G HN 0.219 nan 8.290 nan 0.000 0.522 15 L N 0.563 121.794 121.223 0.012 0.000 2.399 15 L HA 0.502 4.842 4.340 0.000 0.000 0.266 15 L C 0.767 177.643 176.870 0.010 0.000 1.114 15 L CA -0.890 53.956 54.840 0.009 0.000 0.804 15 L CB 0.806 42.872 42.059 0.012 0.000 1.146 15 L HN 0.446 nan 8.230 nan 0.000 0.451 16 N N 0.134 118.836 118.700 0.004 0.000 2.485 16 N HA 0.200 4.940 4.740 0.000 0.000 0.280 16 N C 0.151 175.662 175.510 0.001 0.000 1.205 16 N CA -0.820 52.233 53.050 0.004 0.000 0.959 16 N CB 0.504 38.992 38.487 0.001 0.000 1.206 16 N HN 0.502 nan 8.380 nan 0.000 0.545 17 Q N -0.456 119.345 119.800 0.001 0.000 2.112 17 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 17 Q C 1.599 177.586 176.000 -0.023 0.000 0.987 17 Q CA 2.231 58.032 55.803 -0.004 0.000 0.858 17 Q CB -0.416 28.323 28.738 0.001 0.000 0.905 17 Q HN 0.799 nan 8.270 nan 0.000 0.420 18 A N 1.647 124.454 122.820 -0.022 0.000 2.014 18 A HA -0.165 4.155 4.320 0.000 0.000 0.218 18 A C 1.873 179.436 177.584 -0.035 0.000 1.163 18 A CA 1.212 53.230 52.037 -0.032 0.000 0.652 18 A CB -0.281 18.704 19.000 -0.025 0.000 0.808 18 A HN 0.510 nan 8.150 nan 0.000 0.449 19 E N -0.582 119.603 120.200 -0.024 0.000 2.299 19 E HA -0.040 4.310 4.350 0.000 0.000 0.193 19 E C 1.671 178.255 176.600 -0.026 0.000 0.998 19 E CA 0.725 57.111 56.400 -0.022 0.000 0.851 19 E CB -0.258 29.434 29.700 -0.013 0.000 0.795 19 E HN 0.443 nan 8.360 nan 0.000 0.492 20 L N 1.472 122.679 121.223 -0.027 0.000 2.209 20 L HA 0.205 4.545 4.340 0.000 0.000 0.207 20 L C 2.351 179.178 176.870 -0.072 0.000 1.094 20 L CA 1.471 56.295 54.840 -0.027 0.000 0.790 20 L CB -0.386 41.671 42.059 -0.003 0.000 0.932 20 L HN 0.118 nan 8.230 nan 0.000 0.447 21 A N -0.032 122.731 122.820 -0.095 0.000 1.940 21 A HA -0.267 4.053 4.320 0.000 0.000 0.219 21 A C 2.087 179.589 177.584 -0.136 0.000 1.176 21 A CA 1.856 53.798 52.037 -0.159 0.000 0.631 21 A CB -0.568 18.354 19.000 -0.131 0.000 0.814 21 A HN 0.722 nan 8.150 nan 0.000 0.446 22 Q N -0.177 119.573 119.800 -0.082 0.000 2.331 22 Q HA 0.042 4.382 4.340 0.000 0.000 0.203 22 Q C 1.578 177.548 176.000 -0.050 0.000 0.944 22 Q CA 1.451 57.217 55.803 -0.062 0.000 0.892 22 Q CB -0.242 28.471 28.738 -0.042 0.000 0.983 22 Q HN 0.618 nan 8.270 nan 0.000 0.482 23 K N 0.238 120.611 120.400 -0.045 0.000 2.167 23 K HA 0.054 4.374 4.320 0.000 0.000 0.203 23 K C 1.631 178.217 176.600 -0.023 0.000 1.052 23 K CA 1.088 57.360 56.287 -0.025 0.000 0.956 23 K CB 0.216 32.709 32.500 -0.011 0.000 0.735 23 K HN 0.042 nan 8.250 nan 0.000 0.451 24 V N 0.160 120.044 119.914 -0.051 0.000 3.354 24 V HA 0.075 4.195 4.120 0.000 0.000 0.258 24 V C 1.106 177.156 176.094 -0.075 0.000 1.159 24 V CA 1.062 63.334 62.300 -0.047 0.000 1.125 24 V CB 0.313 32.083 31.823 -0.089 0.000 0.774 24 V HN 0.639 nan 8.190 nan 0.000 0.464 25 G N 0.168 108.905 108.800 -0.105 0.000 2.132 25 G HA2 -0.219 3.741 3.960 0.000 0.000 0.228 25 G HA3 -0.219 3.741 3.960 0.000 0.000 0.228 25 G C 0.253 175.058 174.900 -0.159 0.000 1.000 25 G CA 0.492 45.537 45.100 -0.092 0.000 0.693 25 G HN 0.500 nan 8.290 nan 0.000 0.515 26 T N -0.553 113.828 114.554 -0.288 0.000 2.768 26 T HA 0.806 5.156 4.350 0.000 0.000 0.268 26 T C 0.706 175.266 174.700 -0.234 0.000 0.969 26 T CA 0.770 62.654 62.100 -0.360 0.000 1.008 26 T CB 1.256 69.614 68.868 -0.849 0.000 1.371 26 T HN 0.949 nan 8.240 nan 0.000 0.587 27 T N -0.109 114.325 114.554 -0.200 0.000 2.925 27 T HA 0.362 4.712 4.350 0.000 0.000 0.285 27 T C 1.095 175.730 174.700 -0.109 0.000 1.021 27 T CA -0.606 61.425 62.100 -0.114 0.000 1.042 27 T CB 1.546 70.377 68.868 -0.061 0.000 1.037 27 T HN 0.639 nan 8.240 nan 0.000 0.481 28 Q N 1.299 121.058 119.800 -0.069 0.000 2.234 28 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 28 Q C 1.877 177.864 176.000 -0.021 0.000 0.980 28 Q CA 1.616 57.391 55.803 -0.047 0.000 0.869 28 Q CB -0.578 28.143 28.738 -0.028 0.000 0.912 28 Q HN 0.787 nan 8.270 nan 0.000 0.436 29 Q N 0.405 120.195 119.800 -0.016 0.000 2.124 29 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 29 Q C 2.045 178.064 176.000 0.030 0.000 0.977 29 Q CA 1.731 57.538 55.803 0.006 0.000 0.850 29 Q CB -0.088 28.653 28.738 0.005 0.000 0.901 29 Q HN 0.418 nan 8.270 nan 0.000 0.429 30 S N -0.321 115.395 115.700 0.027 0.000 2.461 30 S HA 0.014 4.485 4.470 0.000 0.000 0.228 30 S C 1.540 176.253 174.600 0.188 0.000 1.005 30 S CA 0.464 58.730 58.200 0.109 0.000 0.942 30 S CB 0.069 63.328 63.200 0.098 0.000 0.776 30 S HN 0.278 nan 8.310 nan 0.000 0.514 31 I N 1.331 121.945 120.570 0.072 0.000 2.400 31 I HA -0.007 4.163 4.170 0.000 0.000 0.248 31 I C 2.585 178.758 176.117 0.094 0.000 1.109 31 I CA 0.945 62.306 61.300 0.101 0.000 1.425 31 I CB -1.132 36.873 38.000 0.008 0.000 1.094 31 I HN 0.336 nan 8.210 nan 0.000 0.425 32 E N 1.357 121.591 120.200 0.057 0.000 2.153 32 E HA -0.224 4.126 4.350 0.000 0.000 0.194 32 E C 1.913 178.543 176.600 0.050 0.000 0.988 32 E CA 1.192 57.618 56.400 0.044 0.000 0.811 32 E CB 0.140 29.857 29.700 0.027 0.000 0.746 32 E HN 0.489 nan 8.360 nan 0.000 0.466 33 Q N 0.341 120.180 119.800 0.065 0.000 2.016 33 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 33 Q C 2.473 178.503 176.000 0.050 0.000 0.978 33 Q CA 1.060 56.897 55.803 0.055 0.000 0.833 33 Q CB -0.511 28.265 28.738 0.064 0.000 0.895 33 Q HN 0.296 nan 8.270 nan 0.000 0.427 34 L N 1.496 122.766 121.223 0.079 0.000 1.989 34 L HA -0.185 4.155 4.340 0.000 0.000 0.211 34 L C 2.045 178.935 176.870 0.034 0.000 1.071 34 L CA 1.914 56.785 54.840 0.050 0.000 0.749 34 L CB -0.546 41.569 42.059 0.093 0.000 0.890 34 L HN 0.153 nan 8.230 nan 0.000 0.431 35 E N -0.330 119.902 120.200 0.053 0.000 2.031 35 E HA -0.197 4.153 4.350 0.000 0.000 0.193 35 E C 1.578 178.190 176.600 0.021 0.000 0.994 35 E CA 1.297 57.719 56.400 0.037 0.000 0.800 35 E CB -0.266 29.461 29.700 0.045 0.000 0.752 35 E HN 0.585 nan 8.360 nan 0.000 0.447 36 N N -0.155 118.558 118.700 0.023 0.000 2.571 36 N HA -0.047 4.693 4.740 0.000 0.000 0.189 36 N C 0.851 176.365 175.510 0.007 0.000 1.154 36 N CA 0.994 54.053 53.050 0.014 0.000 0.907 36 N CB 0.755 39.251 38.487 0.016 0.000 0.977 36 N HN 0.317 nan 8.380 nan 0.000 0.449 37 G N 0.902 109.704 108.800 0.004 0.000 2.143 37 G HA2 -0.288 3.672 3.960 0.000 0.000 0.248 37 G HA3 -0.288 3.672 3.960 0.000 0.000 0.248 37 G C 1.205 176.102 174.900 -0.005 0.000 0.991 37 G CA 0.373 45.469 45.100 -0.006 0.000 0.689 37 G HN 0.203 nan 8.290 nan 0.000 0.522 38 K N 0.215 120.617 120.400 0.003 0.000 1.991 38 K HA 0.055 4.375 4.320 0.000 0.000 0.207 38 K C 1.399 177.996 176.600 -0.005 0.000 1.045 38 K CA 1.246 57.535 56.287 0.003 0.000 0.937 38 K CB -0.785 31.722 32.500 0.013 0.000 0.720 38 K HN 0.410 nan 8.250 nan 0.000 0.438 39 T N 2.193 116.743 114.554 -0.005 0.000 2.832 39 T HA 0.160 4.510 4.350 0.000 0.000 0.296 39 T C 1.152 175.825 174.700 -0.045 0.000 0.968 39 T CA -0.063 62.023 62.100 -0.023 0.000 1.107 39 T CB 1.540 70.397 68.868 -0.018 0.000 0.916 39 T HN 0.034 nan 8.240 nan 0.000 0.517 40 K N 1.934 122.304 120.400 -0.051 0.000 2.128 40 K HA 0.148 4.468 4.320 0.000 0.000 0.202 40 K C 0.687 177.237 176.600 -0.083 0.000 1.050 40 K CA 0.602 56.853 56.287 -0.059 0.000 0.966 40 K CB 0.345 32.817 32.500 -0.047 0.000 0.759 40 K HN 0.148 nan 8.250 nan 0.000 0.454 41 R N 1.576 122.019 120.500 -0.096 0.000 2.513 41 R HA 0.247 4.587 4.340 0.000 0.000 0.283 41 R C -2.741 173.451 176.300 -0.181 0.000 1.535 41 R CA -1.702 54.325 56.100 -0.123 0.000 1.315 41 R CB 1.215 31.462 30.300 -0.088 0.000 1.163 41 R HN 0.156 nan 8.270 nan 0.000 0.573 42 P HA 0.130 nan 4.420 nan 0.000 0.271 42 P C 0.702 177.716 177.300 -0.476 0.000 1.216 42 P CA -0.340 62.435 63.100 -0.542 0.000 0.771 42 P CB 0.862 31.925 31.700 -1.062 0.000 0.864 43 R N 2.439 122.743 120.500 -0.326 0.000 2.152 43 R HA -0.115 4.225 4.340 0.000 0.000 0.232 43 R C 1.099 177.360 176.300 -0.064 0.000 1.117 43 R CA 1.473 57.499 56.100 -0.123 0.000 0.981 43 R CB -1.106 29.197 30.300 0.006 0.000 0.870 43 R HN 0.446 nan 8.270 nan 0.000 0.451 44 F N -0.095 119.859 119.950 0.008 0.000 2.769 44 F HA 0.225 4.752 4.527 0.000 0.000 0.304 44 F C 1.614 177.423 175.800 0.014 0.000 1.158 44 F CA -0.874 57.133 58.000 0.011 0.000 1.398 44 F CB -0.383 38.623 39.000 0.011 0.000 1.094 44 F HN -0.101 nan 8.300 nan 0.000 0.553 45 L N 2.680 123.815 121.223 -0.146 0.000 1.991 45 L HA -0.166 4.174 4.340 0.000 0.000 0.221 45 L C -0.545 176.346 176.870 0.035 0.000 1.079 45 L CA 2.437 57.226 54.840 -0.085 0.000 0.778 45 L CB -1.832 40.158 42.059 -0.115 0.000 0.893 45 L HN 0.008 nan 8.230 nan 0.000 0.437 46 P HA -0.143 nan 4.420 nan 0.000 0.215 46 P C 1.389 178.736 177.300 0.078 0.000 1.153 46 P CA 1.472 64.605 63.100 0.054 0.000 0.853 46 P CB -0.009 31.715 31.700 0.040 0.000 0.788 47 E N -0.808 119.457 120.200 0.108 0.000 2.106 47 E HA -0.127 4.224 4.350 0.000 0.000 0.192 47 E C 1.880 178.552 176.600 0.120 0.000 0.984 47 E CA 0.553 57.017 56.400 0.108 0.000 0.806 47 E CB -1.118 28.658 29.700 0.127 0.000 0.750 47 E HN 0.083 nan 8.360 nan 0.000 0.458 48 L N 0.410 121.740 121.223 0.177 0.000 1.994 48 L HA -0.108 4.232 4.340 0.000 0.000 0.208 48 L C 2.078 179.025 176.870 0.128 0.000 1.071 48 L CA 2.220 57.174 54.840 0.189 0.000 0.745 48 L CB -0.911 41.315 42.059 0.278 0.000 0.892 48 L HN 0.120 nan 8.230 nan 0.000 0.431 49 A N -1.680 121.207 122.820 0.111 0.000 1.978 49 A HA -0.206 4.114 4.320 0.000 0.000 0.220 49 A C 2.436 180.064 177.584 0.074 0.000 1.170 49 A CA 2.032 54.130 52.037 0.102 0.000 0.636 49 A CB -0.961 18.098 19.000 0.100 0.000 0.810 49 A HN 0.539 nan 8.150 nan 0.000 0.448 50 S N -0.633 115.105 115.700 0.064 0.000 2.368 50 S HA 0.002 4.472 4.470 0.000 0.000 0.224 50 S C 2.315 176.939 174.600 0.039 0.000 1.029 50 S CA 1.126 59.352 58.200 0.044 0.000 0.988 50 S CB -0.382 62.842 63.200 0.039 0.000 0.838 50 S HN 0.797 nan 8.310 nan 0.000 0.462 51 A N 1.115 123.965 122.820 0.050 0.000 1.933 51 A HA 0.045 4.365 4.320 0.000 0.000 0.218 51 A C 1.896 179.505 177.584 0.041 0.000 1.175 51 A CA 1.070 53.132 52.037 0.041 0.000 0.628 51 A CB -0.545 18.482 19.000 0.045 0.000 0.814 51 A HN 0.494 nan 8.150 nan 0.000 0.444 52 L N -1.070 120.188 121.223 0.059 0.000 2.554 52 L HA 0.171 4.511 4.340 0.000 0.000 0.226 52 L C 1.513 178.399 176.870 0.026 0.000 1.137 52 L CA 0.427 55.302 54.840 0.059 0.000 0.863 52 L CB -0.507 41.616 42.059 0.106 0.000 0.985 52 L HN 0.571 nan 8.230 nan 0.000 0.451 53 G N 1.318 110.129 108.800 0.019 0.000 2.272 53 G HA2 -0.220 3.740 3.960 0.000 0.000 0.280 53 G HA3 -0.220 3.740 3.960 0.000 0.000 0.280 53 G C 0.093 174.970 174.900 -0.038 0.000 1.067 53 G CA 0.428 45.522 45.100 -0.010 0.000 0.902 53 G HN 0.296 nan 8.290 nan 0.000 0.500 54 V N -4.560 115.352 119.914 -0.004 0.000 3.204 54 V HA 0.999 5.119 4.120 0.000 0.000 0.308 54 V C 0.439 176.564 176.094 0.052 0.000 1.324 54 V CA -0.134 62.156 62.300 -0.016 0.000 1.042 54 V CB 1.421 33.263 31.823 0.032 0.000 1.167 54 V HN 0.760 nan 8.190 nan 0.000 0.478 55 S N -1.136 114.632 115.700 0.113 0.000 2.607 55 S HA 0.619 5.089 4.470 0.000 0.000 0.303 55 S C 0.650 175.349 174.600 0.165 0.000 1.086 55 S CA -0.236 58.037 58.200 0.122 0.000 0.995 55 S CB 1.728 64.994 63.200 0.110 0.000 1.084 55 S HN 0.664 nan 8.310 nan 0.000 0.507 56 V N 1.498 121.474 119.914 0.104 0.000 2.295 56 V HA -0.209 3.911 4.120 0.000 0.000 0.246 56 V C 2.219 178.359 176.094 0.076 0.000 1.049 56 V CA 2.539 64.884 62.300 0.076 0.000 1.024 56 V CB -0.753 31.096 31.823 0.042 0.000 0.648 56 V HN 1.049 nan 8.190 nan 0.000 0.447 57 D N -1.450 119.002 120.400 0.086 0.000 2.104 57 D HA -0.292 4.348 4.640 0.000 0.000 0.194 57 D C 1.925 178.288 176.300 0.105 0.000 0.994 57 D CA 1.853 55.898 54.000 0.076 0.000 0.830 57 D CB -0.250 40.591 40.800 0.069 0.000 0.959 57 D HN 0.548 nan 8.370 nan 0.000 0.452 58 W N 0.236 121.535 121.300 -0.003 0.000 2.381 58 W HA -0.073 4.587 4.660 0.000 0.000 0.301 58 W C 1.921 178.438 176.519 -0.002 0.000 1.205 58 W CA 0.742 58.086 57.345 -0.002 0.000 1.285 58 W CB -0.550 28.910 29.460 0.001 0.000 1.133 58 W HN 0.104 nan 8.180 nan 0.000 0.521 59 L N 0.865 122.182 121.223 0.156 0.000 1.970 59 L HA -0.220 4.120 4.340 0.000 0.000 0.212 59 L C 2.398 179.161 176.870 -0.178 0.000 1.071 59 L CA 2.460 57.281 54.840 -0.031 0.000 0.751 59 L CB -1.169 40.962 42.059 0.120 0.000 0.889 59 L HN 0.128 nan 8.230 nan 0.000 0.432 60 L N -1.514 119.651 121.223 -0.097 0.000 2.156 60 L HA -0.030 4.310 4.340 0.000 0.000 0.208 60 L C 1.836 178.618 176.870 -0.147 0.000 1.095 60 L CA 1.073 55.844 54.840 -0.113 0.000 0.770 60 L CB -0.766 41.249 42.059 -0.073 0.000 0.914 60 L HN 0.259 nan 8.230 nan 0.000 0.439 61 N N -0.286 118.324 118.700 -0.151 0.000 2.407 61 N HA 0.185 4.925 4.740 0.000 0.000 0.182 61 N C 1.108 176.471 175.510 -0.246 0.000 1.079 61 N CA 0.958 53.919 53.050 -0.147 0.000 0.882 61 N CB 0.631 39.078 38.487 -0.066 0.000 1.106 61 N HN 0.345 nan 8.380 nan 0.000 0.461 62 G N 0.583 109.110 108.800 -0.455 0.000 2.645 62 G HA2 -0.182 3.778 3.960 0.000 0.000 0.239 62 G HA3 -0.182 3.778 3.960 0.000 0.000 0.239 62 G C -0.246 174.542 174.900 -0.185 0.000 1.331 62 G CA 0.107 44.728 45.100 -0.798 0.000 0.890 62 G HN 0.458 nan 8.290 nan 0.000 0.572 63 T N 0.000 114.574 114.554 0.034 0.000 3.816 63 T HA 0.000 4.350 4.350 0.000 0.000 0.228 63 T CA 0.000 62.207 62.100 0.178 0.000 1.349 63 T CB 0.000 68.934 68.868 0.110 0.000 0.612 63 T HN 0.000 nan 8.240 nan 0.000 0.658