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 2i2t_1_Y 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 1.292 121.696 120.400 0.006 0.000 1.997 2 K HA 0.350 4.670 4.320 -0.000 0.000 0.219 2 K C 1.875 178.477 176.600 0.004 0.000 1.023 2 K CA 1.516 57.807 56.287 0.005 0.000 1.003 2 K CB -0.670 31.833 32.500 0.005 0.000 0.842 2 K HN 0.365 nan 8.250 nan 0.000 0.445 3 A N 1.377 124.199 122.820 0.004 0.000 2.131 3 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 3 A C 1.958 179.544 177.584 0.004 0.000 1.158 3 A CA 1.609 53.648 52.037 0.004 0.000 0.665 3 A CB -0.554 18.448 19.000 0.003 0.000 0.795 3 A HN 0.310 nan 8.150 nan 0.000 0.460 4 K N -0.332 120.071 120.400 0.004 0.000 1.977 4 K HA -0.190 4.130 4.320 -0.000 0.000 0.218 4 K C 1.984 178.586 176.600 0.004 0.000 1.051 4 K CA 1.670 57.959 56.287 0.004 0.000 0.953 4 K CB -0.224 32.279 32.500 0.005 0.000 0.727 4 K HN 0.459 nan 8.250 nan 0.000 0.445 5 E N 0.803 121.006 120.200 0.004 0.000 2.097 5 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 5 E C 0.781 177.383 176.600 0.003 0.000 1.000 5 E CA 0.515 56.917 56.400 0.004 0.000 0.804 5 E CB -0.390 29.312 29.700 0.004 0.000 0.740 5 E HN 0.200 nan 8.360 nan 0.000 0.454 6 L N 1.666 122.891 121.223 0.003 0.000 2.653 6 L HA -0.120 4.220 4.340 -0.000 0.000 0.288 6 L C 0.825 177.697 176.870 0.002 0.000 1.243 6 L CA 0.633 55.475 54.840 0.003 0.000 0.906 6 L CB -0.792 41.269 42.059 0.003 0.000 1.154 6 L HN 0.287 nan 8.230 nan 0.000 0.498 7 R N 2.738 123.239 120.500 0.002 0.000 3.079 7 R HA -0.200 4.140 4.340 -0.000 0.000 0.254 7 R C 0.313 176.614 176.300 0.002 0.000 0.900 7 R CA 1.217 57.318 56.100 0.002 0.000 0.641 7 R CB -1.253 29.049 30.300 0.002 0.000 1.307 7 R HN 0.812 nan 8.270 nan 0.000 0.477 8 E N 1.575 121.776 120.200 0.002 0.000 2.862 8 E HA 0.067 4.417 4.350 -0.000 0.000 0.204 8 E C -0.970 175.631 176.600 0.002 0.000 0.966 8 E CA -0.408 55.994 56.400 0.002 0.000 1.257 8 E CB 0.275 29.976 29.700 0.002 0.000 1.053 8 E HN 0.380 nan 8.360 nan 0.000 0.487 9 K N 0.103 120.504 120.400 0.001 0.000 7.156 9 K HA -0.205 4.115 4.320 -0.000 0.000 0.723 9 K C 0.979 177.579 176.600 0.001 0.000 2.501 9 K CA 0.803 57.091 56.287 0.001 0.000 1.807 9 K CB -1.127 31.374 32.500 0.001 0.000 1.947 9 K HN 0.339 nan 8.250 nan 0.000 0.300 10 S N 1.189 116.889 115.700 0.001 0.000 2.422 10 S HA -0.330 4.140 4.470 -0.000 0.000 0.248 10 S C 1.783 176.384 174.600 0.001 0.000 1.069 10 S CA 1.914 60.114 58.200 0.001 0.000 1.214 10 S CB -0.782 62.418 63.200 0.000 0.000 1.122 10 S HN 0.443 nan 8.310 nan 0.000 0.432 11 V N 2.738 122.652 119.914 0.001 0.000 2.311 11 V HA -0.294 3.826 4.120 -0.000 0.000 0.256 11 V C 2.895 178.990 176.094 0.001 0.000 1.077 11 V CA 2.444 64.745 62.300 0.001 0.000 1.067 11 V CB -1.081 30.742 31.823 0.001 0.000 0.659 11 V HN 0.532 nan 8.190 nan 0.000 0.451 12 E N 0.146 120.347 120.200 0.001 0.000 2.001 12 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 12 E C 2.350 178.952 176.600 0.002 0.000 1.002 12 E CA 1.660 58.061 56.400 0.002 0.000 0.819 12 E CB -0.256 29.445 29.700 0.002 0.000 0.769 12 E HN 0.888 nan 8.360 nan 0.000 0.454 13 E N 1.460 121.661 120.200 0.002 0.000 2.171 13 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 13 E C 2.346 178.947 176.600 0.002 0.000 0.997 13 E CA 0.785 57.186 56.400 0.003 0.000 0.810 13 E CB -0.504 29.198 29.700 0.002 0.000 0.738 13 E HN 0.210 nan 8.360 nan 0.000 0.467 14 L N 2.143 123.367 121.223 0.002 0.000 1.990 14 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 14 L C 1.193 178.064 176.870 0.001 0.000 1.072 14 L CA 2.540 57.380 54.840 0.001 0.000 0.755 14 L CB -1.009 41.050 42.059 0.000 0.000 0.889 14 L HN 0.099 nan 8.230 nan 0.000 0.432 15 N N -0.882 117.819 118.700 0.002 0.000 2.512 15 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 15 N C 1.439 176.951 175.510 0.004 0.000 1.073 15 N CA 1.225 54.276 53.050 0.003 0.000 0.911 15 N CB -0.096 38.392 38.487 0.003 0.000 0.964 15 N HN 0.374 nan 8.380 nan 0.000 0.447 16 T N 0.097 114.653 114.554 0.004 0.000 3.014 16 T HA -0.069 4.281 4.350 -0.000 0.000 0.263 16 T C 1.692 176.395 174.700 0.006 0.000 1.078 16 T CA 0.963 63.066 62.100 0.005 0.000 1.135 16 T CB -0.026 68.845 68.868 0.004 0.000 0.895 16 T HN 0.527 nan 8.240 nan 0.000 0.480 17 E N 1.558 121.761 120.200 0.005 0.000 2.190 17 E HA 0.084 4.434 4.350 -0.000 0.000 0.191 17 E C 2.104 178.708 176.600 0.006 0.000 0.978 17 E CA 0.242 56.645 56.400 0.005 0.000 0.839 17 E CB -0.731 28.971 29.700 0.003 0.000 0.787 17 E HN 0.197 nan 8.360 nan 0.000 0.473 18 L N 0.514 121.740 121.223 0.006 0.000 2.129 18 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 18 L C 1.777 178.655 176.870 0.013 0.000 1.087 18 L CA 1.461 56.305 54.840 0.007 0.000 0.757 18 L CB -0.553 41.509 42.059 0.005 0.000 0.896 18 L HN 0.298 nan 8.230 nan 0.000 0.434 19 L N 0.109 121.340 121.223 0.014 0.000 1.994 19 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 19 L C 2.198 179.082 176.870 0.023 0.000 1.071 19 L CA 2.080 56.931 54.840 0.018 0.000 0.745 19 L CB -0.879 41.188 42.059 0.014 0.000 0.892 19 L HN 0.332 nan 8.230 nan 0.000 0.431 20 N N -0.517 118.194 118.700 0.017 0.000 2.036 20 N HA -0.262 4.478 4.740 -0.000 0.000 0.199 20 N C 1.772 177.300 175.510 0.029 0.000 1.036 20 N CA 1.863 54.924 53.050 0.018 0.000 0.870 20 N CB -0.481 38.014 38.487 0.013 0.000 1.055 20 N HN 0.197 nan 8.380 nan 0.000 0.436 21 L N 0.165 121.403 121.223 0.026 0.000 1.943 21 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 21 L C 0.890 177.799 176.870 0.064 0.000 1.074 21 L CA 0.252 55.110 54.840 0.030 0.000 0.759 21 L CB -0.791 41.271 42.059 0.006 0.000 0.888 21 L HN 0.253 nan 8.230 nan 0.000 0.433 22 L N 1.497 122.753 121.223 0.056 0.000 2.745 22 L HA -0.079 4.261 4.340 -0.000 0.000 0.273 22 L C 1.017 177.958 176.870 0.118 0.000 1.156 22 L CA 0.659 55.553 54.840 0.090 0.000 0.982 22 L CB -0.446 41.647 42.059 0.057 0.000 1.295 22 L HN 0.287 nan 8.230 nan 0.000 0.483 23 R N 2.150 122.776 120.500 0.209 0.000 1.396 23 R HA -0.348 3.992 4.340 -0.000 0.000 0.053 23 R C 1.376 177.719 176.300 0.072 0.000 0.951 23 R CA 2.316 58.491 56.100 0.125 0.000 1.960 23 R CB -1.279 29.053 30.300 0.054 0.000 0.309 23 R HN 0.780 nan 8.270 nan 0.000 0.719 24 E N 0.680 120.912 120.200 0.053 0.000 2.492 24 E HA -0.169 4.181 4.350 -0.000 0.000 0.204 24 E C 1.890 178.510 176.600 0.033 0.000 1.073 24 E CA 1.199 57.616 56.400 0.028 0.000 0.887 24 E CB 0.021 29.733 29.700 0.021 0.000 0.813 24 E HN 0.358 nan 8.360 nan 0.000 0.562 25 Q N -1.722 118.121 119.800 0.072 0.000 2.485 25 Q HA 0.060 4.400 4.340 -0.000 0.000 0.228 25 Q C 1.476 177.564 176.000 0.147 0.000 0.763 25 Q CA -0.230 55.619 55.803 0.076 0.000 0.959 25 Q CB -0.228 28.549 28.738 0.064 0.000 1.314 25 Q HN 0.341 nan 8.270 nan 0.000 0.508 26 F N 2.171 122.113 119.950 -0.013 0.000 2.051 26 F HA -0.221 4.306 4.527 -0.000 0.000 0.296 26 F C 1.703 177.496 175.800 -0.012 0.000 1.122 26 F CA 1.642 59.636 58.000 -0.011 0.000 1.201 26 F CB 0.070 39.065 39.000 -0.009 0.000 0.978 26 F HN 0.174 nan 8.300 nan 0.000 0.472 27 N N 0.636 119.270 118.700 -0.111 0.000 2.069 27 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 27 N C 1.827 177.262 175.510 -0.125 0.000 1.031 27 N CA 1.145 54.051 53.050 -0.239 0.000 0.852 27 N CB -0.096 38.299 38.487 -0.152 0.000 1.018 27 N HN 0.223 nan 8.380 nan 0.000 0.423 28 L N 1.411 122.605 121.223 -0.048 0.000 1.990 28 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 28 L C 2.183 179.039 176.870 -0.024 0.000 1.072 28 L CA 1.722 56.540 54.840 -0.037 0.000 0.755 28 L CB -1.188 40.858 42.059 -0.022 0.000 0.889 28 L HN 0.230 nan 8.230 nan 0.000 0.432 29 R N -1.407 119.103 120.500 0.018 0.000 2.193 29 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 29 R C 2.094 178.404 176.300 0.016 0.000 1.110 29 R CA 0.877 57.004 56.100 0.045 0.000 0.988 29 R CB -0.076 30.297 30.300 0.122 0.000 0.871 29 R HN 0.308 nan 8.270 nan 0.000 0.458 30 M N -0.375 119.186 119.600 -0.064 0.000 2.299 30 M HA -0.013 4.467 4.480 -0.000 0.000 0.264 30 M C 2.106 178.351 176.300 -0.092 0.000 1.095 30 M CA 1.356 56.582 55.300 -0.123 0.000 1.165 30 M CB -0.748 31.647 32.600 -0.342 0.000 1.349 30 M HN -0.058 nan 8.290 nan 0.000 0.446 31 Q N 0.708 120.450 119.800 -0.096 0.000 2.014 31 Q HA -0.084 4.256 4.340 -0.000 0.000 0.207 31 Q C 2.080 178.055 176.000 -0.042 0.000 0.993 31 Q CA 2.827 58.589 55.803 -0.068 0.000 0.850 31 Q CB -0.500 28.200 28.738 -0.064 0.000 0.916 31 Q HN 0.484 nan 8.270 nan 0.000 0.417 32 A N 0.034 122.834 122.820 -0.033 0.000 1.940 32 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 32 A C 2.114 179.692 177.584 -0.011 0.000 1.176 32 A CA 1.767 53.793 52.037 -0.018 0.000 0.631 32 A CB -1.061 17.932 19.000 -0.012 0.000 0.814 32 A HN 0.489 nan 8.150 nan 0.000 0.446 33 A N -0.994 121.820 122.820 -0.010 0.000 2.239 33 A HA 0.278 4.598 4.320 -0.000 0.000 0.209 33 A C 1.026 178.605 177.584 -0.007 0.000 1.171 33 A CA 1.096 53.133 52.037 -0.001 0.000 0.768 33 A CB -0.319 18.688 19.000 0.011 0.000 0.790 33 A HN 0.353 nan 8.150 nan 0.000 0.478 34 S N -0.872 114.818 115.700 -0.016 0.000 2.569 34 S HA 0.487 4.957 4.470 -0.000 0.000 0.215 34 S C 0.856 175.446 174.600 -0.016 0.000 1.096 34 S CA -0.084 58.106 58.200 -0.018 0.000 1.183 34 S CB 0.125 63.309 63.200 -0.028 0.000 1.324 34 S HN 1.472 nan 8.310 nan 0.000 0.421 35 G N 2.374 111.167 108.800 -0.011 0.000 2.591 35 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.298 35 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.298 35 G C 0.088 174.981 174.900 -0.012 0.000 1.195 35 G CA 0.725 45.820 45.100 -0.009 0.000 0.989 35 G HN 0.641 nan 8.290 nan 0.000 0.551 36 Q N -1.537 118.256 119.800 -0.013 0.000 1.233 36 Q HA -0.200 4.140 4.340 -0.000 0.000 0.411 36 Q C 1.207 177.199 176.000 -0.013 0.000 1.001 36 Q CA 1.262 57.056 55.803 -0.015 0.000 0.547 36 Q CB -0.900 27.824 28.738 -0.024 0.000 4.952 36 Q HN 1.788 nan 8.270 nan 0.000 0.552 37 L N -1.053 120.160 121.223 -0.017 0.000 3.631 37 L HA -0.423 3.917 4.340 -0.000 0.000 0.329 37 L C 0.941 177.809 176.870 -0.003 0.000 1.170 37 L CA 1.582 56.412 54.840 -0.017 0.000 1.293 37 L CB -0.401 41.644 42.059 -0.024 0.000 1.329 37 L HN 1.022 nan 8.230 nan 0.000 0.551 38 Q N -2.006 117.795 119.800 0.003 0.000 1.756 38 Q HA -0.037 4.303 4.340 -0.000 0.000 0.136 38 Q C -0.186 175.844 176.000 0.050 0.000 0.680 38 Q CA 0.302 56.122 55.803 0.028 0.000 0.591 38 Q CB -0.148 28.610 28.738 0.032 0.000 1.010 38 Q HN 0.710 nan 8.270 nan 0.000 0.346 39 Q N 1.515 121.316 119.800 0.001 0.000 2.800 39 Q HA 0.116 4.456 4.340 -0.000 0.000 0.261 39 Q C 1.130 177.012 176.000 -0.196 0.000 1.093 39 Q CA 0.818 56.561 55.803 -0.100 0.000 0.943 39 Q CB -0.079 28.586 28.738 -0.122 0.000 1.591 39 Q HN 0.416 nan 8.270 nan 0.000 0.429 40 S N -0.725 114.936 115.700 -0.065 0.000 2.414 40 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 40 S C 1.632 176.193 174.600 -0.065 0.000 1.022 40 S CA 0.991 59.162 58.200 -0.048 0.000 0.958 40 S CB -0.509 62.701 63.200 0.017 0.000 0.797 40 S HN 0.762 nan 8.310 nan 0.000 0.493 41 H N 0.818 119.890 119.070 0.003 0.000 2.489 41 H HA 0.156 4.712 4.556 0.000 0.000 0.293 41 H C 1.889 177.220 175.328 0.005 0.000 1.066 41 H CA 1.028 57.078 56.048 0.004 0.000 1.305 41 H CB -0.450 29.313 29.762 0.003 0.000 1.386 41 H HN 0.371 nan 8.280 nan 0.000 0.551 42 L N 0.498 121.350 121.223 -0.619 0.000 2.201 42 L HA 0.010 4.350 4.340 -0.000 0.000 0.212 42 L C 1.958 178.740 176.870 -0.146 0.000 1.105 42 L CA 1.145 55.764 54.840 -0.367 0.000 0.775 42 L CB -0.555 41.275 42.059 -0.382 0.000 0.913 42 L HN 0.434 nan 8.230 nan 0.000 0.440 43 L N -0.624 120.531 121.223 -0.114 0.000 2.093 43 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 43 L C 2.566 179.424 176.870 -0.020 0.000 1.085 43 L CA 1.344 56.156 54.840 -0.047 0.000 0.755 43 L CB -0.473 41.568 42.059 -0.030 0.000 0.904 43 L HN 0.244 nan 8.230 nan 0.000 0.435 44 K N 0.230 120.625 120.400 -0.008 0.000 2.057 44 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 44 K C 1.038 177.646 176.600 0.012 0.000 1.049 44 K CA 1.114 57.411 56.287 0.016 0.000 0.931 44 K CB -0.044 32.482 32.500 0.043 0.000 0.714 44 K HN 0.293 nan 8.250 nan 0.000 0.440 45 Q N -0.682 119.121 119.800 0.005 0.000 2.544 45 Q HA 0.137 4.477 4.340 -0.000 0.000 0.194 45 Q C 1.028 177.025 176.000 -0.005 0.000 1.104 45 Q CA 0.336 56.143 55.803 0.006 0.000 1.131 45 Q CB 0.652 29.393 28.738 0.004 0.000 1.210 45 Q HN -0.016 nan 8.270 nan 0.000 0.639 46 V N -1.729 118.184 119.914 -0.001 0.000 0.558 46 V HA -0.482 3.638 4.120 -0.000 0.000 0.092 46 V C 1.869 177.966 176.094 0.005 0.000 2.022 46 V CA 2.496 64.796 62.300 0.000 0.000 3.478 46 V CB -1.333 30.486 31.823 -0.005 0.000 0.770 46 V HN 0.817 nan 8.190 nan 0.000 0.801 47 R N -0.121 120.382 120.500 0.004 0.000 2.088 47 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 47 R C 1.981 178.285 176.300 0.007 0.000 1.136 47 R CA 1.884 57.988 56.100 0.007 0.000 0.926 47 R CB -0.309 29.995 30.300 0.007 0.000 0.837 47 R HN 0.590 nan 8.270 nan 0.000 0.429 48 R N 0.970 121.475 120.500 0.009 0.000 4.160 48 R HA -0.061 4.279 4.340 -0.000 0.000 0.216 48 R C -0.562 175.744 176.300 0.010 0.000 2.009 48 R CA 0.558 56.664 56.100 0.010 0.000 1.664 48 R CB -0.074 30.234 30.300 0.013 0.000 1.216 48 R HN 0.307 nan 8.270 nan 0.000 0.648 49 D N -2.573 117.832 120.400 0.008 0.000 2.017 49 D HA -0.039 4.601 4.640 -0.000 0.000 0.336 49 D C 1.219 177.522 176.300 0.006 0.000 1.104 49 D CA -0.139 53.866 54.000 0.008 0.000 0.965 49 D CB 0.415 41.219 40.800 0.008 0.000 1.864 49 D HN -0.041 nan 8.370 nan 0.000 0.538 50 V N 1.422 121.339 119.914 0.006 0.000 2.720 50 V HA -0.159 3.961 4.120 -0.000 0.000 0.256 50 V C 2.286 178.382 176.094 0.004 0.000 1.082 50 V CA 1.973 64.276 62.300 0.005 0.000 1.101 50 V CB -0.664 31.162 31.823 0.005 0.000 0.693 50 V HN 0.304 nan 8.190 nan 0.000 0.479 51 A N -0.061 122.762 122.820 0.004 0.000 1.832 51 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 51 A C 2.389 179.975 177.584 0.004 0.000 1.204 51 A CA 1.588 53.627 52.037 0.003 0.000 0.606 51 A CB -0.567 18.436 19.000 0.004 0.000 0.849 51 A HN 0.394 nan 8.150 nan 0.000 0.445 52 R N -0.504 119.999 120.500 0.005 0.000 2.133 52 R HA -0.189 4.151 4.340 -0.000 0.000 0.245 52 R C 2.077 178.379 176.300 0.004 0.000 1.137 52 R CA 2.099 58.202 56.100 0.005 0.000 0.947 52 R CB -0.695 29.608 30.300 0.006 0.000 0.865 52 R HN 0.406 nan 8.270 nan 0.000 0.437 53 V N 0.860 120.776 119.914 0.004 0.000 2.295 53 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 53 V C 2.161 178.257 176.094 0.002 0.000 1.049 53 V CA 1.845 64.147 62.300 0.003 0.000 1.024 53 V CB -0.446 31.379 31.823 0.004 0.000 0.648 53 V HN 0.337 nan 8.190 nan 0.000 0.447 54 K N -0.259 120.142 120.400 0.002 0.000 2.211 54 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 54 K C 2.221 178.821 176.600 0.001 0.000 1.050 54 K CA 1.601 57.888 56.287 0.000 0.000 0.945 54 K CB -0.290 32.210 32.500 -0.000 0.000 0.732 54 K HN 0.543 nan 8.250 nan 0.000 0.451 55 T N 1.654 116.209 114.554 0.001 0.000 2.643 55 T HA -0.091 4.259 4.350 -0.000 0.000 0.264 55 T C 1.049 175.749 174.700 0.001 0.000 1.045 55 T CA 0.676 62.777 62.100 0.002 0.000 1.155 55 T CB 0.015 68.885 68.868 0.002 0.000 0.863 55 T HN -0.035 nan 8.240 nan 0.000 0.420 56 L N 1.726 122.950 121.223 0.002 0.000 2.470 56 L HA 0.114 4.454 4.340 -0.000 0.000 0.243 56 L C 1.547 178.417 176.870 0.001 0.000 1.227 56 L CA 0.282 55.123 54.840 0.002 0.000 0.824 56 L CB 0.204 42.265 42.059 0.002 0.000 1.175 56 L HN 0.210 nan 8.230 nan 0.000 0.503 57 L N 0.128 121.352 121.223 0.001 0.000 3.159 57 L HA -0.419 3.921 4.340 -0.000 0.000 0.370 57 L C 1.773 178.643 176.870 -0.000 0.000 1.458 57 L CA 2.387 57.227 54.840 0.000 0.000 3.093 57 L CB -1.275 40.784 42.059 0.000 0.000 1.152 57 L HN 0.908 nan 8.230 nan 0.000 0.779 58 N N -0.164 118.536 118.700 -0.000 0.000 2.132 58 N HA -0.151 4.589 4.740 -0.000 0.000 0.187 58 N C 1.448 176.958 175.510 -0.000 0.000 1.038 58 N CA 1.599 54.648 53.050 -0.000 0.000 0.846 58 N CB 0.011 38.498 38.487 -0.000 0.000 1.012 58 N HN 0.686 nan 8.380 nan 0.000 0.429 59 E N 1.200 121.400 120.200 0.000 0.000 2.331 59 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 59 E C 1.507 178.108 176.600 0.000 0.000 1.008 59 E CA 0.964 57.365 56.400 0.000 0.000 0.843 59 E CB -0.476 29.225 29.700 0.001 0.000 0.761 59 E HN 0.349 nan 8.360 nan 0.000 0.507 60 K N 1.544 121.944 120.400 0.000 0.000 2.280 60 K HA -0.013 4.307 4.320 -0.000 0.000 0.202 60 K C 0.319 176.919 176.600 0.000 0.000 1.047 60 K CA 0.816 57.103 56.287 0.000 0.000 0.942 60 K CB -0.352 32.148 32.500 0.000 0.000 0.739 60 K HN 0.209 nan 8.250 nan 0.000 0.457 61 A N 0.795 123.615 122.820 -0.000 0.000 2.507 61 A HA 0.288 4.608 4.320 -0.000 0.000 0.281 61 A C 0.854 178.437 177.584 -0.000 0.000 1.154 61 A CA 0.812 52.848 52.037 -0.000 0.000 0.828 61 A CB -0.667 18.332 19.000 -0.001 0.000 1.069 61 A HN 0.590 nan 8.150 nan 0.000 0.522 62 G N 0.355 109.155 108.800 -0.000 0.000 3.655 62 G HA2 0.527 4.487 3.960 -0.000 0.000 0.219 62 G HA3 0.527 4.487 3.960 -0.000 0.000 0.219 62 G C 0.085 174.985 174.900 -0.000 0.000 0.933 62 G CA 0.699 45.799 45.100 -0.000 0.000 0.856 62 G HN 2.138 nan 8.290 nan 0.000 0.523 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