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 2qp1_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 32.603 32.600 0.004 0.000 1.302 2 K N 1.191 121.594 120.400 0.005 0.000 1.993 2 K HA 0.211 4.531 4.320 0.000 0.000 0.222 2 K C 1.635 178.237 176.600 0.003 0.000 1.021 2 K CA 1.449 57.739 56.287 0.004 0.000 1.023 2 K CB -0.206 32.296 32.500 0.004 0.000 0.799 2 K HN 0.712 nan 8.250 nan 0.000 0.444 3 A N 1.487 124.309 122.820 0.003 0.000 2.119 3 A HA -0.090 4.230 4.320 0.000 0.000 0.216 3 A C 1.982 179.568 177.584 0.003 0.000 1.152 3 A CA 0.835 52.874 52.037 0.003 0.000 0.708 3 A CB -0.267 18.734 19.000 0.002 0.000 0.805 3 A HN 0.244 nan 8.150 nan 0.000 0.460 4 K N 0.555 120.957 120.400 0.003 0.000 2.089 4 K HA -0.207 4.113 4.320 0.000 0.000 0.210 4 K C 1.560 178.161 176.600 0.002 0.000 1.048 4 K CA 1.821 58.110 56.287 0.003 0.000 0.926 4 K CB -0.188 32.314 32.500 0.003 0.000 0.714 4 K HN 0.519 nan 8.250 nan 0.000 0.448 5 E N 0.903 121.105 120.200 0.002 0.000 2.077 5 E HA -0.153 4.197 4.350 0.000 0.000 0.193 5 E C 1.420 178.021 176.600 0.002 0.000 0.989 5 E CA 0.179 56.580 56.400 0.002 0.000 0.800 5 E CB -0.364 29.338 29.700 0.002 0.000 0.746 5 E HN 0.234 nan 8.360 nan 0.000 0.452 6 L N 0.927 122.151 121.223 0.002 0.000 2.461 6 L HA -0.078 4.262 4.340 0.000 0.000 0.259 6 L C 1.418 178.289 176.870 0.001 0.000 1.248 6 L CA 0.634 55.475 54.840 0.002 0.000 0.823 6 L CB 0.313 42.373 42.059 0.002 0.000 1.111 6 L HN 0.200 nan 8.230 nan 0.000 0.516 7 R N 0.133 120.634 120.500 0.001 0.000 3.870 7 R HA -0.202 4.138 4.340 0.000 0.000 0.463 7 R C 1.305 177.605 176.300 0.001 0.000 0.790 7 R CA 1.725 57.825 56.100 0.001 0.000 1.576 7 R CB -1.361 28.939 30.300 0.001 0.000 2.233 7 R HN 0.787 nan 8.270 nan 0.000 0.463 8 E N 1.251 121.451 120.200 0.001 0.000 2.268 8 E HA -0.034 4.316 4.350 0.000 0.000 0.195 8 E C 0.202 176.802 176.600 0.000 0.000 0.995 8 E CA 1.080 57.480 56.400 0.000 0.000 0.836 8 E CB -0.134 29.567 29.700 0.000 0.000 0.763 8 E HN 0.340 nan 8.360 nan 0.000 0.491 9 K N -0.902 119.498 120.400 0.000 0.000 7.076 9 K HA -0.211 4.109 4.320 0.000 0.000 0.574 9 K C 1.102 177.702 176.600 -0.000 0.000 2.583 9 K CA 0.714 57.001 56.287 -0.000 0.000 2.032 9 K CB -0.610 31.889 32.500 -0.000 0.000 2.232 9 K HN 0.149 nan 8.250 nan 0.000 0.189 10 S N 0.450 116.149 115.700 -0.000 0.000 2.414 10 S HA -0.322 4.148 4.470 0.000 0.000 0.241 10 S C 1.807 176.407 174.600 -0.001 0.000 1.079 10 S CA 2.031 60.231 58.200 -0.001 0.000 1.087 10 S CB -0.740 62.459 63.200 -0.001 0.000 0.927 10 S HN 0.444 nan 8.310 nan 0.000 0.456 11 V N 2.224 122.137 119.914 -0.001 0.000 2.231 11 V HA -0.270 3.850 4.120 0.000 0.000 0.250 11 V C 2.885 178.978 176.094 -0.002 0.000 1.058 11 V CA 2.543 64.842 62.300 -0.002 0.000 1.022 11 V CB -1.217 30.605 31.823 -0.002 0.000 0.640 11 V HN 0.446 nan 8.190 nan 0.000 0.445 12 E N -0.121 120.078 120.200 -0.001 0.000 2.023 12 E HA -0.186 4.164 4.350 0.000 0.000 0.196 12 E C 2.289 178.888 176.600 -0.001 0.000 1.003 12 E CA 1.375 57.774 56.400 -0.001 0.000 0.809 12 E CB -0.367 29.333 29.700 -0.001 0.000 0.755 12 E HN 0.626 nan 8.360 nan 0.000 0.449 13 E N 0.425 120.625 120.200 -0.001 0.000 2.055 13 E HA -0.235 4.115 4.350 0.000 0.000 0.209 13 E C 2.050 178.650 176.600 -0.001 0.000 1.036 13 E CA 0.921 57.321 56.400 -0.000 0.000 0.849 13 E CB -0.641 29.059 29.700 -0.000 0.000 0.767 13 E HN 0.198 nan 8.360 nan 0.000 0.461 14 L N 1.514 122.736 121.223 -0.002 0.000 2.197 14 L HA -0.223 4.117 4.340 0.000 0.000 0.215 14 L C 1.762 178.629 176.870 -0.004 0.000 1.095 14 L CA 2.243 57.081 54.840 -0.003 0.000 0.764 14 L CB -1.482 40.575 42.059 -0.003 0.000 0.897 14 L HN 0.343 nan 8.230 nan 0.000 0.436 15 N N -3.529 115.169 118.700 -0.004 0.000 2.397 15 N HA -0.065 4.675 4.740 0.000 0.000 0.190 15 N C 1.400 176.907 175.510 -0.004 0.000 1.099 15 N CA 0.701 53.748 53.050 -0.005 0.000 0.876 15 N CB -0.464 38.020 38.487 -0.005 0.000 1.143 15 N HN -0.034 nan 8.380 nan 0.000 0.468 16 T N 1.426 115.979 114.554 -0.002 0.000 2.569 16 T HA -0.211 4.139 4.350 0.000 0.000 0.263 16 T C 1.463 176.163 174.700 0.000 0.000 1.074 16 T CA 2.269 64.368 62.100 -0.001 0.000 1.176 16 T CB -0.528 68.340 68.868 -0.000 0.000 0.863 16 T HN 0.603 nan 8.240 nan 0.000 0.410 17 E N 2.133 122.334 120.200 0.001 0.000 2.219 17 E HA -0.118 4.232 4.350 0.000 0.000 0.198 17 E C 2.038 178.640 176.600 0.003 0.000 0.998 17 E CA 0.686 57.088 56.400 0.003 0.000 0.818 17 E CB -0.927 28.775 29.700 0.003 0.000 0.741 17 E HN 0.266 nan 8.360 nan 0.000 0.477 18 L N 0.241 121.464 121.223 -0.000 0.000 1.997 18 L HA -0.183 4.157 4.340 0.000 0.000 0.216 18 L C 2.099 178.969 176.870 -0.001 0.000 1.074 18 L CA 1.827 56.665 54.840 -0.003 0.000 0.763 18 L CB -0.850 41.204 42.059 -0.008 0.000 0.890 18 L HN 0.294 nan 8.230 nan 0.000 0.434 19 L N 0.302 121.525 121.223 -0.000 0.000 2.043 19 L HA -0.254 4.086 4.340 0.000 0.000 0.212 19 L C 2.412 179.289 176.870 0.011 0.000 1.075 19 L CA 1.752 56.594 54.840 0.003 0.000 0.752 19 L CB -0.999 41.061 42.059 0.002 0.000 0.891 19 L HN 0.407 nan 8.230 nan 0.000 0.432 20 N N -0.496 118.210 118.700 0.010 0.000 2.007 20 N HA -0.232 4.508 4.740 0.000 0.000 0.197 20 N C 1.807 177.334 175.510 0.027 0.000 1.050 20 N CA 1.830 54.889 53.050 0.014 0.000 0.856 20 N CB -0.378 38.115 38.487 0.010 0.000 1.050 20 N HN 0.290 nan 8.380 nan 0.000 0.423 21 L N 1.004 122.244 121.223 0.028 0.000 1.955 21 L HA -0.096 4.244 4.340 0.000 0.000 0.213 21 L C 1.175 178.085 176.870 0.068 0.000 1.072 21 L CA 0.281 55.149 54.840 0.047 0.000 0.755 21 L CB -0.853 41.225 42.059 0.032 0.000 0.888 21 L HN 0.224 nan 8.230 nan 0.000 0.432 22 L N 1.540 122.780 121.223 0.029 0.000 2.745 22 L HA -0.067 4.273 4.340 0.000 0.000 0.273 22 L C 0.931 177.829 176.870 0.047 0.000 1.156 22 L CA 0.491 55.334 54.840 0.004 0.000 0.982 22 L CB -0.222 41.821 42.059 -0.027 0.000 1.295 22 L HN 0.295 nan 8.230 nan 0.000 0.483 23 R N 2.037 122.610 120.500 0.121 0.000 1.384 23 R HA -0.364 3.976 4.340 0.000 0.000 0.053 23 R C 1.548 177.936 176.300 0.148 0.000 0.951 23 R CA 2.167 58.384 56.100 0.196 0.000 1.970 23 R CB -1.543 28.813 30.300 0.094 0.000 0.294 23 R HN 0.823 nan 8.270 nan 0.000 0.723 24 E N 0.580 120.828 120.200 0.080 0.000 2.333 24 E HA -0.172 4.178 4.350 0.000 0.000 0.200 24 E C 1.851 178.476 176.600 0.042 0.000 1.010 24 E CA 1.531 57.958 56.400 0.045 0.000 0.841 24 E CB 0.098 29.812 29.700 0.025 0.000 0.757 24 E HN 0.420 nan 8.360 nan 0.000 0.508 25 Q N -1.473 118.372 119.800 0.075 0.000 2.342 25 Q HA -0.001 4.339 4.340 0.000 0.000 0.261 25 Q C 1.503 177.554 176.000 0.084 0.000 0.841 25 Q CA -0.166 55.671 55.803 0.058 0.000 0.969 25 Q CB 0.139 28.910 28.738 0.055 0.000 1.136 25 Q HN 0.289 nan 8.270 nan 0.000 0.528 26 F N 1.875 121.819 119.950 -0.011 0.000 2.118 26 F HA 0.003 4.530 4.527 -0.000 0.000 0.293 26 F C 1.652 177.447 175.800 -0.008 0.000 1.102 26 F CA 1.671 59.666 58.000 -0.008 0.000 1.247 26 F CB -0.289 38.707 39.000 -0.007 0.000 1.017 26 F HN 0.060 nan 8.300 nan 0.000 0.475 27 N N 0.969 119.725 118.700 0.094 0.000 2.036 27 N HA -0.230 4.510 4.740 0.000 0.000 0.195 27 N C 1.912 177.341 175.510 -0.135 0.000 1.037 27 N CA 1.433 54.461 53.050 -0.037 0.000 0.855 27 N CB -0.318 38.221 38.487 0.087 0.000 1.033 27 N HN 0.236 nan 8.380 nan 0.000 0.423 28 L N 1.681 122.860 121.223 -0.074 0.000 2.010 28 L HA -0.261 4.079 4.340 0.000 0.000 0.219 28 L C 2.400 179.201 176.870 -0.115 0.000 1.077 28 L CA 1.805 56.599 54.840 -0.076 0.000 0.773 28 L CB -1.277 40.751 42.059 -0.051 0.000 0.892 28 L HN 0.304 nan 8.230 nan 0.000 0.436 29 R N -0.895 119.505 120.500 -0.165 0.000 2.112 29 R HA -0.230 4.110 4.340 0.000 0.000 0.242 29 R C 2.192 178.380 176.300 -0.186 0.000 1.137 29 R CA 1.657 57.651 56.100 -0.178 0.000 0.944 29 R CB -0.350 29.807 30.300 -0.239 0.000 0.857 29 R HN 0.361 nan 8.270 nan 0.000 0.435 30 M N 0.567 120.007 119.600 -0.267 0.000 2.059 30 M HA -0.169 4.311 4.480 0.000 0.000 0.259 30 M C 2.148 178.379 176.300 -0.116 0.000 1.072 30 M CA 1.543 56.722 55.300 -0.202 0.000 1.117 30 M CB -1.356 31.098 32.600 -0.243 0.000 1.320 30 M HN 0.191 nan 8.290 nan 0.000 0.408 31 Q N -0.069 119.671 119.800 -0.101 0.000 2.522 31 Q HA -0.094 4.246 4.340 0.000 0.000 0.216 31 Q C 1.459 177.429 176.000 -0.049 0.000 0.986 31 Q CA 1.400 57.168 55.803 -0.058 0.000 0.901 31 Q CB 0.103 28.814 28.738 -0.045 0.000 0.954 31 Q HN 0.569 nan 8.270 nan 0.000 0.502 32 A N -0.751 122.032 122.820 -0.061 0.000 1.997 32 A HA 0.394 4.714 4.320 0.000 0.000 0.198 32 A C 1.638 179.195 177.584 -0.044 0.000 1.449 32 A CA 0.421 52.431 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 0.296 nan 8.150 nan 0.000 0.487 33 A N 0.209 122.993 122.820 -0.060 0.000 2.281 33 A HA 0.446 4.766 4.320 0.000 0.000 0.231 33 A C 0.752 178.310 177.584 -0.044 0.000 1.317 33 A CA 0.975 52.980 52.037 -0.053 0.000 0.959 33 A CB -0.674 18.285 19.000 -0.069 0.000 0.900 33 A HN 0.499 nan 8.150 nan 0.000 0.497 34 S N -2.087 113.591 115.700 -0.038 0.000 3.004 34 S HA 0.469 4.939 4.470 0.000 0.000 0.244 34 S C 0.767 175.354 174.600 -0.021 0.000 0.870 34 S CA 0.223 58.406 58.200 -0.029 0.000 1.267 34 S CB -0.149 63.032 63.200 -0.032 0.000 1.208 34 S HN 1.849 nan 8.310 nan 0.000 0.624 35 G N 2.143 110.931 108.800 -0.021 0.000 2.578 35 G HA2 -0.160 3.800 3.960 0.000 0.000 0.232 35 G HA3 -0.160 3.800 3.960 0.000 0.000 0.232 35 G C -0.208 174.683 174.900 -0.014 0.000 1.176 35 G CA 0.395 45.486 45.100 -0.014 0.000 0.968 35 G HN 0.621 nan 8.290 nan 0.000 0.583 36 Q N -0.920 118.874 119.800 -0.010 0.000 1.412 36 Q HA -0.179 4.161 4.340 0.000 0.000 0.414 36 Q C 1.015 177.011 176.000 -0.006 0.000 0.967 36 Q CA 1.396 57.194 55.803 -0.008 0.000 0.618 36 Q CB -1.059 27.672 28.738 -0.012 0.000 4.702 36 Q HN 1.924 nan 8.270 nan 0.000 0.613 37 L N 0.871 122.090 121.223 -0.007 0.000 3.828 37 L HA -0.289 4.051 4.340 0.000 0.000 0.562 37 L C 0.770 177.646 176.870 0.009 0.000 1.083 37 L CA 0.280 55.117 54.840 -0.005 0.000 0.849 37 L CB -0.316 41.733 42.059 -0.016 0.000 1.134 37 L HN 0.498 nan 8.230 nan 0.000 0.757 38 Q N 0.589 120.400 119.800 0.019 0.000 2.482 38 Q HA 0.010 4.350 4.340 0.000 0.000 0.209 38 Q C 0.225 176.261 176.000 0.060 0.000 0.961 38 Q CA 0.743 56.564 55.803 0.030 0.000 0.945 38 Q CB 0.228 28.981 28.738 0.026 0.000 1.012 38 Q HN 0.622 nan 8.270 nan 0.000 0.515 39 Q N 0.142 119.980 119.800 0.064 0.000 2.307 39 Q HA 0.240 4.580 4.340 0.000 0.000 0.262 39 Q C 0.642 176.698 176.000 0.094 0.000 0.961 39 Q CA -0.130 55.747 55.803 0.122 0.000 0.882 39 Q CB 1.885 30.639 28.738 0.027 0.000 1.264 39 Q HN 0.098 nan 8.270 nan 0.000 0.446 40 S N 1.402 117.227 115.700 0.207 0.000 2.691 40 S HA -0.106 4.364 4.470 0.000 0.000 0.241 40 S C 1.495 176.169 174.600 0.123 0.000 1.077 40 S CA 0.651 58.922 58.200 0.118 0.000 0.900 40 S CB -0.692 62.565 63.200 0.095 0.000 0.805 40 S HN 0.855 nan 8.310 nan 0.000 0.529 41 H N 1.366 120.434 119.070 -0.004 0.000 2.496 41 H HA 0.002 4.558 4.556 0.000 0.000 0.296 41 H C 1.735 177.062 175.328 -0.001 0.000 1.107 41 H CA 1.099 57.146 56.048 -0.002 0.000 1.263 41 H CB -0.506 29.256 29.762 -0.001 0.000 1.369 41 H HN 0.245 nan 8.280 nan 0.000 0.541 42 L N 0.795 121.801 121.223 -0.361 0.000 2.017 42 L HA -0.140 4.200 4.340 0.000 0.000 0.208 42 L C 2.605 179.408 176.870 -0.111 0.000 1.073 42 L CA 1.371 56.041 54.840 -0.284 0.000 0.745 42 L CB -0.694 41.207 42.059 -0.262 0.000 0.894 42 L HN 0.380 nan 8.230 nan 0.000 0.432 43 L N -1.048 120.137 121.223 -0.065 0.000 2.017 43 L HA -0.239 4.101 4.340 0.000 0.000 0.208 43 L C 2.619 179.480 176.870 -0.014 0.000 1.073 43 L CA 1.159 55.980 54.840 -0.031 0.000 0.745 43 L CB -0.539 41.509 42.059 -0.018 0.000 0.894 43 L HN 0.213 nan 8.230 nan 0.000 0.432 44 K N 0.443 120.844 120.400 0.003 0.000 1.987 44 K HA -0.157 4.163 4.320 0.000 0.000 0.216 44 K C 1.232 177.836 176.600 0.007 0.000 1.051 44 K CA 1.377 57.673 56.287 0.016 0.000 0.942 44 K CB -0.268 32.258 32.500 0.043 0.000 0.722 44 K HN 0.261 nan 8.250 nan 0.000 0.444 45 Q N -0.810 118.990 119.800 0.000 0.000 2.677 45 Q HA 0.074 4.414 4.340 0.000 0.000 0.187 45 Q C 1.098 177.087 176.000 -0.018 0.000 1.146 45 Q CA 0.513 56.311 55.803 -0.008 0.000 1.224 45 Q CB 0.315 29.041 28.738 -0.021 0.000 1.268 45 Q HN 0.069 nan 8.270 nan 0.000 0.674 46 V N -1.327 118.576 119.914 -0.018 0.000 0.489 46 V HA -0.478 3.642 4.120 0.000 0.000 0.092 46 V C 1.907 177.999 176.094 -0.004 0.000 2.367 46 V CA 2.594 64.886 62.300 -0.014 0.000 3.630 46 V CB -1.144 30.666 31.823 -0.021 0.000 0.914 46 V HN 0.750 nan 8.190 nan 0.000 0.957 47 R N -0.431 120.067 120.500 -0.003 0.000 2.075 47 R HA -0.127 4.213 4.340 0.000 0.000 0.230 47 R C 2.249 178.552 176.300 0.004 0.000 1.140 47 R CA 2.245 58.346 56.100 0.003 0.000 0.928 47 R CB -0.375 29.927 30.300 0.003 0.000 0.834 47 R HN 0.610 nan 8.270 nan 0.000 0.429 48 R N 0.530 121.033 120.500 0.005 0.000 2.127 48 R HA -0.146 4.194 4.340 0.000 0.000 0.238 48 R C 1.773 178.076 176.300 0.005 0.000 1.134 48 R CA 1.637 57.740 56.100 0.006 0.000 0.975 48 R CB -0.277 30.027 30.300 0.008 0.000 0.865 48 R HN 0.272 nan 8.270 nan 0.000 0.447 49 D N -0.248 120.154 120.400 0.003 0.000 2.104 49 D HA -0.140 4.500 4.640 0.000 0.000 0.194 49 D C 1.825 178.127 176.300 0.004 0.000 0.994 49 D CA 1.200 55.202 54.000 0.003 0.000 0.830 49 D CB 0.025 40.825 40.800 0.000 0.000 0.959 49 D HN -0.023 nan 8.370 nan 0.000 0.452 50 V N 0.845 120.761 119.914 0.005 0.000 2.358 50 V HA -0.223 3.897 4.120 0.000 0.000 0.246 50 V C 2.429 178.527 176.094 0.005 0.000 1.047 50 V CA 1.655 63.958 62.300 0.006 0.000 1.035 50 V CB -0.980 30.848 31.823 0.008 0.000 0.658 50 V HN 0.213 nan 8.190 nan 0.000 0.452 51 A N 0.282 123.105 122.820 0.006 0.000 1.859 51 A HA -0.299 4.021 4.320 0.000 0.000 0.217 51 A C 2.383 179.970 177.584 0.005 0.000 1.198 51 A CA 2.409 54.449 52.037 0.005 0.000 0.629 51 A CB -0.616 18.387 19.000 0.006 0.000 0.830 51 A HN 0.500 nan 8.150 nan 0.000 0.446 52 R N -0.872 119.631 120.500 0.005 0.000 2.113 52 R HA -0.150 4.190 4.340 0.000 0.000 0.231 52 R C 2.133 178.435 176.300 0.004 0.000 1.129 52 R CA 1.954 58.056 56.100 0.004 0.000 0.915 52 R CB -0.926 29.377 30.300 0.004 0.000 0.837 52 R HN 0.393 nan 8.270 nan 0.000 0.430 53 V N 1.700 121.616 119.914 0.003 0.000 2.252 53 V HA -0.315 3.805 4.120 0.000 0.000 0.249 53 V C 2.408 178.504 176.094 0.003 0.000 1.056 53 V CA 1.755 64.057 62.300 0.003 0.000 1.022 53 V CB -0.542 31.282 31.823 0.003 0.000 0.641 53 V HN 0.290 nan 8.190 nan 0.000 0.445 54 K N -0.007 120.395 120.400 0.003 0.000 2.103 54 K HA -0.163 4.157 4.320 0.000 0.000 0.207 54 K C 2.267 178.869 176.600 0.003 0.000 1.048 54 K CA 1.975 58.264 56.287 0.003 0.000 0.930 54 K CB -0.761 31.742 32.500 0.004 0.000 0.716 54 K HN 0.592 nan 8.250 nan 0.000 0.444 55 T N 1.868 116.424 114.554 0.003 0.000 2.674 55 T HA -0.112 4.238 4.350 0.000 0.000 0.265 55 T C 1.108 175.809 174.700 0.002 0.000 1.039 55 T CA 0.631 62.733 62.100 0.003 0.000 1.150 55 T CB -0.028 68.842 68.868 0.003 0.000 0.864 55 T HN -0.079 nan 8.240 nan 0.000 0.427 56 L N 0.649 121.874 121.223 0.002 0.000 2.475 56 L HA 0.215 4.555 4.340 0.000 0.000 0.212 56 L C 1.538 178.409 176.870 0.002 0.000 1.204 56 L CA 0.207 55.048 54.840 0.002 0.000 0.843 56 L CB -0.466 41.594 42.059 0.002 0.000 1.360 56 L HN 0.191 nan 8.230 nan 0.000 0.527 57 L N -0.536 120.687 121.223 0.001 0.000 4.252 57 L HA -0.384 3.956 4.340 0.000 0.000 0.370 57 L C 1.845 178.716 176.870 0.001 0.000 0.743 57 L CA 2.318 57.158 54.840 0.001 0.000 2.767 57 L CB -1.371 40.688 42.059 0.001 0.000 0.809 57 L HN 0.995 nan 8.230 nan 0.000 0.696 58 N N 0.196 118.896 118.700 0.001 0.000 2.081 58 N HA -0.192 4.548 4.740 0.000 0.000 0.191 58 N C 1.372 176.882 175.510 0.001 0.000 1.053 58 N CA 1.869 54.920 53.050 0.001 0.000 0.846 58 N CB -0.112 38.376 38.487 0.002 0.000 1.032 58 N HN 0.716 nan 8.380 nan 0.000 0.431 59 E N 1.488 121.689 120.200 0.001 0.000 2.233 59 E HA -0.190 4.160 4.350 0.000 0.000 0.199 59 E C 1.710 178.310 176.600 0.001 0.000 1.004 59 E CA 1.174 57.574 56.400 0.001 0.000 0.819 59 E CB -0.432 29.269 29.700 0.001 0.000 0.738 59 E HN 0.351 nan 8.360 nan 0.000 0.478 60 K N 0.907 121.307 120.400 0.001 0.000 2.103 60 K HA 0.016 4.336 4.320 0.000 0.000 0.207 60 K C 0.868 177.468 176.600 0.000 0.000 1.048 60 K CA 1.024 57.312 56.287 0.001 0.000 0.930 60 K CB -0.781 31.720 32.500 0.000 0.000 0.716 60 K HN 0.312 nan 8.250 nan 0.000 0.444 61 A N 0.772 123.592 122.820 0.000 0.000 2.580 61 A HA 0.303 4.623 4.320 0.000 0.000 0.244 61 A C 0.966 178.550 177.584 0.000 0.000 1.045 61 A CA 1.152 53.189 52.037 0.000 0.000 0.761 61 A CB -0.424 18.576 19.000 0.000 0.000 0.962 61 A HN 0.526 nan 8.150 nan 0.000 0.512 62 G N 0.648 109.448 108.800 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 0.161 175.061 174.900 0.000 0.000 1.040 62 G CA 0.131 45.231 45.100 0.000 0.000 0.713 62 G HN 1.985 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