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 2qoz_1_X DATA FIRST_RESID 1 DATA SEQUENCE MKAKELREKS VEELNTELLN LLREQFNLRM QAASGQLQQS HLLKQVRRDV DATA SEQUENCE ARVKTLLNEK AGA 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 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 K N 1.201 121.604 120.400 0.005 0.000 1.993 2 K HA 0.195 4.515 4.320 0.000 0.000 0.222 2 K C 1.638 178.240 176.600 0.003 0.000 1.021 2 K CA 1.494 57.783 56.287 0.004 0.000 1.023 2 K CB -0.211 32.292 32.500 0.004 0.000 0.799 2 K HN 0.710 nan 8.250 nan 0.000 0.444 3 A N 1.466 124.288 122.820 0.003 0.000 2.119 3 A HA -0.087 4.233 4.320 0.000 0.000 0.216 3 A C 1.977 179.563 177.584 0.003 0.000 1.152 3 A CA 0.816 52.855 52.037 0.003 0.000 0.708 3 A CB -0.261 18.740 19.000 0.002 0.000 0.805 3 A HN 0.240 nan 8.150 nan 0.000 0.460 4 K N 0.569 120.971 120.400 0.003 0.000 2.089 4 K HA -0.203 4.117 4.320 0.000 0.000 0.210 4 K C 1.544 178.146 176.600 0.002 0.000 1.048 4 K CA 1.789 58.078 56.287 0.003 0.000 0.926 4 K CB -0.178 32.324 32.500 0.003 0.000 0.714 4 K HN 0.521 nan 8.250 nan 0.000 0.448 5 E N 0.887 121.088 120.200 0.002 0.000 2.077 5 E HA -0.148 4.202 4.350 0.000 0.000 0.193 5 E C 1.413 178.014 176.600 0.002 0.000 0.989 5 E CA 0.162 56.563 56.400 0.002 0.000 0.800 5 E CB -0.349 29.353 29.700 0.002 0.000 0.746 5 E HN 0.231 nan 8.360 nan 0.000 0.452 6 L N 0.942 122.167 121.223 0.002 0.000 2.461 6 L HA -0.080 4.260 4.340 0.000 0.000 0.259 6 L C 1.419 178.290 176.870 0.001 0.000 1.248 6 L CA 0.637 55.478 54.840 0.002 0.000 0.823 6 L CB 0.319 42.379 42.059 0.002 0.000 1.111 6 L HN 0.200 nan 8.230 nan 0.000 0.516 7 R N 0.134 120.635 120.500 0.001 0.000 3.870 7 R HA -0.203 4.137 4.340 0.000 0.000 0.463 7 R C 1.314 177.614 176.300 0.001 0.000 0.790 7 R CA 1.730 57.831 56.100 0.001 0.000 1.576 7 R CB -1.361 28.940 30.300 0.001 0.000 2.233 7 R HN 0.787 nan 8.270 nan 0.000 0.463 8 E N 1.250 121.450 120.200 0.001 0.000 2.268 8 E HA -0.037 4.313 4.350 0.000 0.000 0.195 8 E C 0.207 176.807 176.600 -0.000 0.000 0.995 8 E CA 1.104 57.505 56.400 0.000 0.000 0.836 8 E CB -0.136 29.564 29.700 0.000 0.000 0.763 8 E HN 0.342 nan 8.360 nan 0.000 0.491 9 K N -0.944 119.456 120.400 0.000 0.000 7.076 9 K HA -0.211 4.109 4.320 0.000 0.000 0.574 9 K C 1.103 177.703 176.600 -0.000 0.000 2.583 9 K CA 0.718 57.005 56.287 -0.000 0.000 2.032 9 K CB -0.620 31.880 32.500 -0.000 0.000 2.232 9 K HN 0.147 nan 8.250 nan 0.000 0.189 10 S N 0.445 116.144 115.700 -0.000 0.000 2.408 10 S HA -0.320 4.150 4.470 0.000 0.000 0.241 10 S C 1.808 176.407 174.600 -0.001 0.000 1.080 10 S CA 2.035 60.234 58.200 -0.001 0.000 1.109 10 S CB -0.735 62.464 63.200 -0.001 0.000 0.966 10 S HN 0.446 nan 8.310 nan 0.000 0.449 11 V N 2.214 122.128 119.914 -0.001 0.000 2.231 11 V HA -0.268 3.852 4.120 0.000 0.000 0.250 11 V C 2.891 178.984 176.094 -0.002 0.000 1.058 11 V CA 2.542 64.841 62.300 -0.002 0.000 1.022 11 V CB -1.213 30.609 31.823 -0.002 0.000 0.640 11 V HN 0.446 nan 8.190 nan 0.000 0.445 12 E N -0.130 120.069 120.200 -0.002 0.000 2.017 12 E HA -0.182 4.168 4.350 0.000 0.000 0.193 12 E C 2.291 178.890 176.600 -0.001 0.000 0.997 12 E CA 1.348 57.748 56.400 -0.001 0.000 0.804 12 E CB -0.362 29.337 29.700 -0.001 0.000 0.757 12 E HN 0.625 nan 8.360 nan 0.000 0.448 13 E N 0.438 120.638 120.200 -0.001 0.000 2.055 13 E HA -0.234 4.116 4.350 0.000 0.000 0.209 13 E C 2.050 178.649 176.600 -0.001 0.000 1.036 13 E CA 0.912 57.312 56.400 -0.000 0.000 0.849 13 E CB -0.643 29.056 29.700 -0.000 0.000 0.767 13 E HN 0.197 nan 8.360 nan 0.000 0.461 14 L N 1.524 122.746 121.223 -0.002 0.000 2.197 14 L HA -0.223 4.117 4.340 0.000 0.000 0.215 14 L C 1.759 178.627 176.870 -0.004 0.000 1.095 14 L CA 2.235 57.073 54.840 -0.003 0.000 0.764 14 L CB -1.484 40.573 42.059 -0.003 0.000 0.897 14 L HN 0.342 nan 8.230 nan 0.000 0.436 15 N N -3.508 115.190 118.700 -0.004 0.000 2.397 15 N HA -0.066 4.674 4.740 0.000 0.000 0.190 15 N C 1.400 176.908 175.510 -0.004 0.000 1.099 15 N CA 0.708 53.755 53.050 -0.005 0.000 0.876 15 N CB -0.467 38.017 38.487 -0.005 0.000 1.143 15 N HN -0.033 nan 8.380 nan 0.000 0.468 16 T N 1.417 115.970 114.554 -0.002 0.000 2.569 16 T HA -0.211 4.139 4.350 0.000 0.000 0.263 16 T C 1.466 176.166 174.700 0.000 0.000 1.074 16 T CA 2.268 64.368 62.100 -0.001 0.000 1.176 16 T CB -0.530 68.338 68.868 -0.000 0.000 0.863 16 T HN 0.603 nan 8.240 nan 0.000 0.410 17 E N 2.156 122.356 120.200 0.001 0.000 2.171 17 E HA -0.120 4.230 4.350 0.000 0.000 0.197 17 E C 2.041 178.642 176.600 0.003 0.000 0.997 17 E CA 0.693 57.095 56.400 0.003 0.000 0.810 17 E CB -0.938 28.764 29.700 0.003 0.000 0.738 17 E HN 0.269 nan 8.360 nan 0.000 0.467 18 L N 0.255 121.478 121.223 -0.000 0.000 1.997 18 L HA -0.186 4.154 4.340 0.000 0.000 0.216 18 L C 2.106 178.976 176.870 -0.001 0.000 1.074 18 L CA 1.843 56.681 54.840 -0.003 0.000 0.763 18 L CB -0.878 41.176 42.059 -0.008 0.000 0.890 18 L HN 0.296 nan 8.230 nan 0.000 0.434 19 L N 0.336 121.558 121.223 -0.000 0.000 2.043 19 L HA -0.259 4.081 4.340 0.000 0.000 0.212 19 L C 2.417 179.293 176.870 0.011 0.000 1.075 19 L CA 1.776 56.618 54.840 0.003 0.000 0.752 19 L CB -1.015 41.045 42.059 0.002 0.000 0.891 19 L HN 0.412 nan 8.230 nan 0.000 0.432 20 N N -0.512 118.194 118.700 0.010 0.000 2.007 20 N HA -0.233 4.507 4.740 0.000 0.000 0.197 20 N C 1.803 177.330 175.510 0.028 0.000 1.050 20 N CA 1.845 54.904 53.050 0.014 0.000 0.856 20 N CB -0.377 38.116 38.487 0.010 0.000 1.050 20 N HN 0.290 nan 8.380 nan 0.000 0.423 21 L N 1.003 122.243 121.223 0.028 0.000 1.955 21 L HA -0.098 4.242 4.340 0.000 0.000 0.213 21 L C 1.180 178.090 176.870 0.068 0.000 1.072 21 L CA 0.291 55.159 54.840 0.047 0.000 0.755 21 L CB -0.866 41.212 42.059 0.032 0.000 0.888 21 L HN 0.228 nan 8.230 nan 0.000 0.432 22 L N 1.540 122.781 121.223 0.029 0.000 2.745 22 L HA -0.066 4.274 4.340 0.000 0.000 0.273 22 L C 0.939 177.838 176.870 0.048 0.000 1.156 22 L CA 0.487 55.330 54.840 0.004 0.000 0.982 22 L CB -0.214 41.830 42.059 -0.027 0.000 1.295 22 L HN 0.295 nan 8.230 nan 0.000 0.483 23 R N 2.043 122.617 120.500 0.123 0.000 1.384 23 R HA -0.365 3.975 4.340 0.000 0.000 0.053 23 R C 1.547 177.935 176.300 0.148 0.000 0.951 23 R CA 2.172 58.391 56.100 0.198 0.000 1.970 23 R CB -1.546 28.811 30.300 0.096 0.000 0.294 23 R HN 0.827 nan 8.270 nan 0.000 0.723 24 E N 0.577 120.825 120.200 0.080 0.000 2.333 24 E HA -0.170 4.180 4.350 0.000 0.000 0.200 24 E C 1.839 178.464 176.600 0.042 0.000 1.010 24 E CA 1.516 57.943 56.400 0.045 0.000 0.841 24 E CB 0.101 29.816 29.700 0.025 0.000 0.757 24 E HN 0.419 nan 8.360 nan 0.000 0.508 25 Q N -1.478 118.368 119.800 0.075 0.000 2.313 25 Q HA -0.000 4.340 4.340 0.000 0.000 0.263 25 Q C 1.473 177.523 176.000 0.085 0.000 0.820 25 Q CA -0.171 55.667 55.803 0.058 0.000 0.974 25 Q CB 0.145 28.916 28.738 0.055 0.000 1.156 25 Q HN 0.294 nan 8.270 nan 0.000 0.517 26 F N 1.833 121.776 119.950 -0.010 0.000 2.118 26 F HA 0.017 4.544 4.527 -0.000 0.000 0.293 26 F C 1.641 177.436 175.800 -0.008 0.000 1.102 26 F CA 1.632 59.627 58.000 -0.008 0.000 1.247 26 F CB -0.264 38.732 39.000 -0.007 0.000 1.017 26 F HN 0.057 nan 8.300 nan 0.000 0.475 27 N N 0.971 119.722 118.700 0.084 0.000 2.061 27 N HA -0.226 4.514 4.740 0.000 0.000 0.193 27 N C 1.910 177.338 175.510 -0.138 0.000 1.030 27 N CA 1.411 54.434 53.050 -0.044 0.000 0.856 27 N CB -0.302 38.234 38.487 0.083 0.000 1.023 27 N HN 0.236 nan 8.380 nan 0.000 0.424 28 L N 1.683 122.861 121.223 -0.076 0.000 2.010 28 L HA -0.258 4.082 4.340 0.000 0.000 0.219 28 L C 2.396 179.197 176.870 -0.115 0.000 1.077 28 L CA 1.801 56.595 54.840 -0.077 0.000 0.773 28 L CB -1.270 40.758 42.059 -0.052 0.000 0.892 28 L HN 0.301 nan 8.230 nan 0.000 0.436 29 R N -0.881 119.520 120.500 -0.165 0.000 2.112 29 R HA -0.229 4.111 4.340 0.000 0.000 0.242 29 R C 2.198 178.387 176.300 -0.186 0.000 1.137 29 R CA 1.660 57.654 56.100 -0.177 0.000 0.944 29 R CB -0.351 29.806 30.300 -0.238 0.000 0.857 29 R HN 0.359 nan 8.270 nan 0.000 0.435 30 M N 0.572 120.012 119.600 -0.267 0.000 2.067 30 M HA -0.171 4.309 4.480 0.000 0.000 0.260 30 M C 2.149 178.379 176.300 -0.116 0.000 1.069 30 M CA 1.550 56.728 55.300 -0.203 0.000 1.117 30 M CB -1.354 31.099 32.600 -0.246 0.000 1.334 30 M HN 0.194 nan 8.290 nan 0.000 0.407 31 Q N -0.071 119.668 119.800 -0.102 0.000 2.522 31 Q HA -0.092 4.248 4.340 0.000 0.000 0.216 31 Q C 1.466 177.437 176.000 -0.050 0.000 0.986 31 Q CA 1.394 57.161 55.803 -0.059 0.000 0.901 31 Q CB 0.104 28.814 28.738 -0.046 0.000 0.954 31 Q HN 0.570 nan 8.270 nan 0.000 0.502 32 A N -0.736 122.048 122.820 -0.061 0.000 1.997 32 A HA 0.392 4.712 4.320 0.000 0.000 0.198 32 A C 1.636 179.194 177.584 -0.044 0.000 1.449 32 A CA 0.424 52.434 52.037 -0.045 0.000 0.908 32 A CB -0.061 18.912 19.000 -0.045 0.000 0.984 32 A HN 0.295 nan 8.150 nan 0.000 0.487 33 A N 0.220 123.004 122.820 -0.060 0.000 2.281 33 A HA 0.448 4.768 4.320 0.000 0.000 0.231 33 A C 0.731 178.288 177.584 -0.044 0.000 1.317 33 A CA 0.961 52.966 52.037 -0.053 0.000 0.959 33 A CB -0.686 18.274 19.000 -0.068 0.000 0.900 33 A HN 0.506 nan 8.150 nan 0.000 0.497 34 S N -2.037 113.640 115.700 -0.038 0.000 3.004 34 S HA 0.468 4.938 4.470 0.000 0.000 0.244 34 S C 0.766 175.354 174.600 -0.021 0.000 0.870 34 S CA 0.213 58.396 58.200 -0.029 0.000 1.267 34 S CB -0.185 62.996 63.200 -0.032 0.000 1.208 34 S HN 1.856 nan 8.310 nan 0.000 0.624 35 G N 2.152 110.940 108.800 -0.021 0.000 2.578 35 G HA2 -0.175 3.785 3.960 0.000 0.000 0.232 35 G HA3 -0.175 3.785 3.960 0.000 0.000 0.232 35 G C -0.195 174.696 174.900 -0.014 0.000 1.176 35 G CA 0.406 45.497 45.100 -0.014 0.000 0.968 35 G HN 0.634 nan 8.290 nan 0.000 0.583 36 Q N -0.923 118.871 119.800 -0.010 0.000 1.412 36 Q HA -0.170 4.170 4.340 0.000 0.000 0.414 36 Q C 1.009 177.005 176.000 -0.007 0.000 0.967 36 Q CA 1.402 57.201 55.803 -0.008 0.000 0.618 36 Q CB -1.040 27.691 28.738 -0.012 0.000 4.702 36 Q HN 1.922 nan 8.270 nan 0.000 0.613 37 L N 0.818 122.036 121.223 -0.008 0.000 3.828 37 L HA -0.289 4.051 4.340 0.000 0.000 0.562 37 L C 0.765 177.640 176.870 0.009 0.000 1.083 37 L CA 0.275 55.112 54.840 -0.005 0.000 0.849 37 L CB -0.327 41.722 42.059 -0.016 0.000 1.134 37 L HN 0.505 nan 8.230 nan 0.000 0.757 38 Q N 0.577 120.388 119.800 0.019 0.000 2.482 38 Q HA 0.011 4.351 4.340 0.000 0.000 0.209 38 Q C 0.234 176.269 176.000 0.059 0.000 0.961 38 Q CA 0.741 56.562 55.803 0.029 0.000 0.945 38 Q CB 0.230 28.984 28.738 0.026 0.000 1.012 38 Q HN 0.623 nan 8.270 nan 0.000 0.515 39 Q N 0.142 119.981 119.800 0.064 0.000 2.307 39 Q HA 0.242 4.582 4.340 0.000 0.000 0.262 39 Q C 0.641 176.699 176.000 0.096 0.000 0.961 39 Q CA -0.128 55.749 55.803 0.124 0.000 0.882 39 Q CB 1.899 30.655 28.738 0.031 0.000 1.264 39 Q HN 0.097 nan 8.270 nan 0.000 0.446 40 S N 1.436 117.261 115.700 0.209 0.000 2.691 40 S HA -0.106 4.364 4.470 0.000 0.000 0.241 40 S C 1.495 176.170 174.600 0.125 0.000 1.077 40 S CA 0.653 58.924 58.200 0.119 0.000 0.900 40 S CB -0.684 62.573 63.200 0.095 0.000 0.805 40 S HN 0.855 nan 8.310 nan 0.000 0.529 41 H N 1.350 120.417 119.070 -0.004 0.000 2.496 41 H HA -0.004 4.552 4.556 0.000 0.000 0.296 41 H C 1.742 177.069 175.328 -0.001 0.000 1.107 41 H CA 1.111 57.157 56.048 -0.002 0.000 1.263 41 H CB -0.505 29.256 29.762 -0.001 0.000 1.369 41 H HN 0.250 nan 8.280 nan 0.000 0.541 42 L N 0.801 121.810 121.223 -0.357 0.000 2.017 42 L HA -0.143 4.197 4.340 0.000 0.000 0.208 42 L C 2.608 179.412 176.870 -0.110 0.000 1.073 42 L CA 1.386 56.057 54.840 -0.282 0.000 0.745 42 L CB -0.701 41.202 42.059 -0.260 0.000 0.894 42 L HN 0.379 nan 8.230 nan 0.000 0.432 43 L N -1.046 120.139 121.223 -0.064 0.000 2.017 43 L HA -0.237 4.103 4.340 0.000 0.000 0.208 43 L C 2.616 179.477 176.870 -0.014 0.000 1.073 43 L CA 1.157 55.978 54.840 -0.031 0.000 0.745 43 L CB -0.548 41.500 42.059 -0.018 0.000 0.894 43 L HN 0.212 nan 8.230 nan 0.000 0.432 44 K N 0.443 120.845 120.400 0.003 0.000 2.001 44 K HA -0.157 4.163 4.320 0.000 0.000 0.214 44 K C 1.236 177.841 176.600 0.008 0.000 1.050 44 K CA 1.379 57.676 56.287 0.017 0.000 0.934 44 K CB -0.245 32.281 32.500 0.044 0.000 0.718 44 K HN 0.266 nan 8.250 nan 0.000 0.443 45 Q N -0.843 118.957 119.800 0.000 0.000 2.677 45 Q HA 0.091 4.431 4.340 0.000 0.000 0.187 45 Q C 1.085 177.074 176.000 -0.018 0.000 1.146 45 Q CA 0.473 56.272 55.803 -0.008 0.000 1.224 45 Q CB 0.353 29.079 28.738 -0.021 0.000 1.268 45 Q HN 0.057 nan 8.270 nan 0.000 0.674 46 V N -1.316 118.588 119.914 -0.018 0.000 0.489 46 V HA -0.480 3.640 4.120 0.000 0.000 0.092 46 V C 1.901 177.993 176.094 -0.004 0.000 2.367 46 V CA 2.592 64.883 62.300 -0.014 0.000 3.630 46 V CB -1.148 30.662 31.823 -0.021 0.000 0.914 46 V HN 0.750 nan 8.190 nan 0.000 0.957 47 R N -0.433 120.065 120.500 -0.003 0.000 2.088 47 R HA -0.128 4.212 4.340 0.000 0.000 0.232 47 R C 2.245 178.548 176.300 0.004 0.000 1.136 47 R CA 2.243 58.344 56.100 0.003 0.000 0.926 47 R CB -0.380 29.922 30.300 0.003 0.000 0.837 47 R HN 0.606 nan 8.270 nan 0.000 0.429 48 R N 0.543 121.046 120.500 0.005 0.000 2.127 48 R HA -0.149 4.191 4.340 0.000 0.000 0.238 48 R C 1.778 178.081 176.300 0.005 0.000 1.134 48 R CA 1.651 57.755 56.100 0.006 0.000 0.975 48 R CB -0.281 30.023 30.300 0.008 0.000 0.865 48 R HN 0.271 nan 8.270 nan 0.000 0.447 49 D N -0.270 120.132 120.400 0.003 0.000 2.104 49 D HA -0.141 4.499 4.640 0.000 0.000 0.194 49 D C 1.816 178.118 176.300 0.004 0.000 0.994 49 D CA 1.201 55.203 54.000 0.003 0.000 0.830 49 D CB 0.026 40.827 40.800 0.000 0.000 0.959 49 D HN -0.018 nan 8.370 nan 0.000 0.452 50 V N 0.795 120.711 119.914 0.005 0.000 2.358 50 V HA -0.211 3.909 4.120 0.000 0.000 0.246 50 V C 2.417 178.515 176.094 0.005 0.000 1.047 50 V CA 1.609 63.912 62.300 0.006 0.000 1.035 50 V CB -0.950 30.878 31.823 0.008 0.000 0.658 50 V HN 0.209 nan 8.190 nan 0.000 0.452 51 A N 0.332 123.155 122.820 0.006 0.000 1.873 51 A HA -0.288 4.032 4.320 0.000 0.000 0.218 51 A C 2.393 179.980 177.584 0.005 0.000 1.193 51 A CA 2.339 54.379 52.037 0.005 0.000 0.629 51 A CB -0.592 18.412 19.000 0.006 0.000 0.826 51 A HN 0.496 nan 8.150 nan 0.000 0.447 52 R N -0.843 119.660 120.500 0.005 0.000 2.103 52 R HA -0.142 4.198 4.340 0.000 0.000 0.234 52 R C 2.136 178.438 176.300 0.004 0.000 1.132 52 R CA 1.901 58.003 56.100 0.004 0.000 0.925 52 R CB -0.902 29.401 30.300 0.004 0.000 0.842 52 R HN 0.391 nan 8.270 nan 0.000 0.430 53 V N 1.709 121.625 119.914 0.003 0.000 2.252 53 V HA -0.316 3.804 4.120 0.000 0.000 0.249 53 V C 2.413 178.509 176.094 0.003 0.000 1.056 53 V CA 1.751 64.053 62.300 0.003 0.000 1.022 53 V CB -0.537 31.287 31.823 0.003 0.000 0.641 53 V HN 0.287 nan 8.190 nan 0.000 0.445 54 K N -0.002 120.400 120.400 0.003 0.000 2.113 54 K HA -0.173 4.147 4.320 0.000 0.000 0.208 54 K C 2.267 178.869 176.600 0.003 0.000 1.047 54 K CA 2.042 58.331 56.287 0.003 0.000 0.928 54 K CB -0.794 31.708 32.500 0.004 0.000 0.716 54 K HN 0.593 nan 8.250 nan 0.000 0.446 55 T N 1.902 116.457 114.554 0.003 0.000 2.674 55 T HA -0.120 4.230 4.350 0.000 0.000 0.265 55 T C 1.110 175.812 174.700 0.002 0.000 1.039 55 T CA 0.651 62.752 62.100 0.003 0.000 1.150 55 T CB -0.040 68.830 68.868 0.003 0.000 0.864 55 T HN -0.078 nan 8.240 nan 0.000 0.427 56 L N 0.659 121.883 121.223 0.002 0.000 2.475 56 L HA 0.213 4.553 4.340 0.000 0.000 0.212 56 L C 1.529 178.400 176.870 0.002 0.000 1.204 56 L CA 0.204 55.045 54.840 0.002 0.000 0.843 56 L CB -0.439 41.621 42.059 0.002 0.000 1.360 56 L HN 0.193 nan 8.230 nan 0.000 0.527 57 L N -0.507 120.717 121.223 0.001 0.000 4.252 57 L HA -0.383 3.957 4.340 0.000 0.000 0.370 57 L C 1.842 178.712 176.870 0.001 0.000 0.743 57 L CA 2.311 57.151 54.840 0.001 0.000 2.767 57 L CB -1.371 40.689 42.059 0.001 0.000 0.809 57 L HN 0.997 nan 8.230 nan 0.000 0.696 58 N N 0.222 118.923 118.700 0.001 0.000 2.081 58 N HA -0.191 4.549 4.740 0.000 0.000 0.191 58 N C 1.373 176.884 175.510 0.001 0.000 1.053 58 N CA 1.880 54.930 53.050 0.001 0.000 0.846 58 N CB -0.116 38.372 38.487 0.002 0.000 1.032 58 N HN 0.717 nan 8.380 nan 0.000 0.431 59 E N 1.497 121.698 120.200 0.001 0.000 2.233 59 E HA -0.189 4.161 4.350 0.000 0.000 0.199 59 E C 1.715 178.315 176.600 0.001 0.000 1.004 59 E CA 1.173 57.574 56.400 0.001 0.000 0.819 59 E CB -0.436 29.265 29.700 0.001 0.000 0.738 59 E HN 0.352 nan 8.360 nan 0.000 0.478 60 K N 0.921 121.321 120.400 0.001 0.000 2.103 60 K HA 0.015 4.335 4.320 0.000 0.000 0.207 60 K C 0.879 177.479 176.600 0.000 0.000 1.048 60 K CA 1.025 57.313 56.287 0.001 0.000 0.930 60 K CB -0.792 31.708 32.500 0.000 0.000 0.716 60 K HN 0.312 nan 8.250 nan 0.000 0.444 61 A N 0.774 123.594 122.820 0.000 0.000 2.580 61 A HA 0.295 4.615 4.320 0.000 0.000 0.244 61 A C 0.968 178.552 177.584 0.000 0.000 1.045 61 A CA 1.172 53.209 52.037 0.000 0.000 0.761 61 A CB -0.439 18.561 19.000 0.000 0.000 0.962 61 A HN 0.533 nan 8.150 nan 0.000 0.512 62 G N 0.639 109.439 108.800 0.000 0.000 2.245 62 G HA2 0.347 4.307 3.960 0.000 0.000 0.130 62 G HA3 0.347 4.307 3.960 0.000 0.000 0.130 62 G C 0.159 175.059 174.900 0.000 0.000 1.040 62 G CA 0.141 45.242 45.100 0.000 0.000 0.713 62 G HN 1.999 nan 8.290 nan 0.000 0.488 63 A N 0.000 122.820 122.820 -0.000 0.000 2.254 63 A HA 0.000 4.320 4.320 0.000 0.000 0.244 63 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 63 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486