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 3bbx_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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 1.625 122.026 120.400 0.002 0.000 2.462 2 K HA 0.861 5.181 4.320 -0.000 0.000 0.257 2 K C 0.264 176.865 176.600 0.002 0.000 1.062 2 K CA 0.049 56.338 56.287 0.002 0.000 0.923 2 K CB -0.552 31.951 32.500 0.003 0.000 1.210 2 K HN 1.097 nan 8.250 nan 0.000 0.502 3 A N -1.274 121.548 122.820 0.003 0.000 6.325 3 A HA -0.168 4.152 4.320 -0.000 0.000 0.352 3 A C -0.356 177.229 177.584 0.002 0.000 1.933 3 A CA 0.554 52.593 52.037 0.003 0.000 0.613 3 A CB -1.385 17.617 19.000 0.004 0.000 1.856 3 A HN 0.871 nan 8.150 nan 0.000 0.410 4 K N 0.388 120.789 120.400 0.002 0.000 2.253 4 K HA 0.132 4.452 4.320 -0.000 0.000 0.273 4 K C 0.512 177.113 176.600 0.001 0.000 1.118 4 K CA 1.441 57.729 56.287 0.001 0.000 1.100 4 K CB -0.068 32.432 32.500 0.001 0.000 0.932 4 K HN 0.684 nan 8.250 nan 0.000 0.433 5 E N 3.381 123.582 120.200 0.000 0.000 3.076 5 E HA 0.150 4.500 4.350 -0.000 0.000 0.279 5 E C 0.156 176.756 176.600 -0.000 0.000 0.945 5 E CA -0.300 56.100 56.400 0.000 0.000 1.046 5 E CB 0.092 29.792 29.700 -0.000 0.000 2.828 5 E HN 0.572 nan 8.360 nan 0.000 0.582 6 L N 3.093 124.315 121.223 -0.001 0.000 2.974 6 L HA 0.124 4.464 4.340 -0.000 0.000 0.250 6 L C 0.245 177.114 176.870 -0.001 0.000 1.376 6 L CA -0.078 54.761 54.840 -0.001 0.000 1.170 6 L CB -0.264 41.794 42.059 -0.002 0.000 1.577 6 L HN 0.194 nan 8.230 nan 0.000 0.429 7 R N 1.202 121.701 120.500 -0.001 0.000 2.487 7 R HA -0.148 4.192 4.340 -0.000 0.000 0.211 7 R C 0.819 177.118 176.300 -0.001 0.000 1.354 7 R CA 0.368 56.468 56.100 -0.001 0.000 1.276 7 R CB -0.834 29.466 30.300 -0.001 0.000 0.935 7 R HN 0.626 nan 8.270 nan 0.000 0.483 8 E N -1.797 118.402 120.200 -0.001 0.000 2.679 8 E HA 0.039 4.389 4.350 -0.000 0.000 0.221 8 E C 0.147 176.746 176.600 -0.002 0.000 0.928 8 E CA -0.413 55.986 56.400 -0.001 0.000 1.296 8 E CB -0.158 29.541 29.700 -0.001 0.000 1.235 8 E HN -0.183 nan 8.360 nan 0.000 0.622 9 K N 1.770 122.169 120.400 -0.002 0.000 1.915 9 K HA 0.077 4.397 4.320 -0.000 0.000 0.205 9 K C 0.323 176.921 176.600 -0.003 0.000 1.122 9 K CA 0.383 56.668 56.287 -0.002 0.000 1.308 9 K CB -1.049 31.450 32.500 -0.003 0.000 1.052 9 K HN 0.173 nan 8.250 nan 0.000 0.238 10 S N 0.357 116.055 115.700 -0.002 0.000 2.419 10 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 10 S C 0.928 175.527 174.600 -0.003 0.000 1.019 10 S CA 1.014 59.213 58.200 -0.002 0.000 0.982 10 S CB -0.016 63.183 63.200 -0.002 0.000 0.789 10 S HN 0.464 nan 8.310 nan 0.000 0.490 11 V N 4.434 124.347 119.914 -0.003 0.000 2.052 11 V HA 0.130 4.250 4.120 -0.000 0.000 0.281 11 V C -0.242 175.850 176.094 -0.004 0.000 1.668 11 V CA -0.653 61.645 62.300 -0.003 0.000 1.621 11 V CB -1.267 30.554 31.823 -0.003 0.000 1.488 11 V HN 0.320 nan 8.190 nan 0.000 0.513 12 E N 2.701 122.898 120.200 -0.004 0.000 2.392 12 E HA 0.358 4.708 4.350 -0.000 0.000 0.259 12 E C -0.275 176.322 176.600 -0.006 0.000 1.108 12 E CA -0.195 56.203 56.400 -0.005 0.000 0.916 12 E CB 0.426 30.123 29.700 -0.004 0.000 0.989 12 E HN 0.451 nan 8.360 nan 0.000 0.432 13 E N 2.008 122.205 120.200 -0.006 0.000 3.428 13 E HA 0.126 4.476 4.350 -0.000 0.000 0.286 13 E C -0.234 176.361 176.600 -0.009 0.000 1.204 13 E CA -0.076 56.319 56.400 -0.008 0.000 1.015 13 E CB 0.225 29.920 29.700 -0.008 0.000 1.370 13 E HN 0.341 nan 8.360 nan 0.000 0.391 14 L N 0.294 121.512 121.223 -0.009 0.000 2.341 14 L HA -0.012 4.328 4.340 -0.000 0.000 0.214 14 L C 0.977 177.839 176.870 -0.013 0.000 1.115 14 L CA 0.555 55.389 54.840 -0.010 0.000 0.820 14 L CB -0.646 41.408 42.059 -0.009 0.000 0.944 14 L HN 0.220 nan 8.230 nan 0.000 0.452 15 N N -0.374 118.317 118.700 -0.014 0.000 2.265 15 N HA -0.192 4.548 4.740 -0.000 0.000 0.231 15 N C 1.001 176.497 175.510 -0.024 0.000 1.266 15 N CA 0.912 53.951 53.050 -0.019 0.000 0.862 15 N CB -0.266 38.210 38.487 -0.017 0.000 1.100 15 N HN 0.075 nan 8.380 nan 0.000 0.439 16 T N -1.630 112.906 114.554 -0.031 0.000 3.628 16 T HA -0.250 4.100 4.350 -0.000 0.000 0.360 16 T C 0.794 175.470 174.700 -0.039 0.000 0.761 16 T CA 1.734 63.809 62.100 -0.042 0.000 1.827 16 T CB -0.904 67.938 68.868 -0.044 0.000 1.843 16 T HN 0.664 nan 8.240 nan 0.000 0.713 17 E N -0.942 119.240 120.200 -0.030 0.000 2.318 17 E HA 0.217 4.567 4.350 -0.000 0.000 0.193 17 E C 1.718 178.302 176.600 -0.027 0.000 0.998 17 E CA 0.758 57.143 56.400 -0.024 0.000 0.859 17 E CB 0.038 29.729 29.700 -0.016 0.000 0.812 17 E HN 0.705 nan 8.360 nan 0.000 0.492 18 L N -0.850 120.352 121.223 -0.034 0.000 2.056 18 L HA 0.006 4.346 4.340 -0.000 0.000 0.202 18 L C 2.015 178.849 176.870 -0.060 0.000 1.086 18 L CA 0.721 55.539 54.840 -0.036 0.000 0.758 18 L CB -1.080 40.959 42.059 -0.033 0.000 0.912 18 L HN 0.032 nan 8.230 nan 0.000 0.446 19 L N 0.317 121.483 121.223 -0.095 0.000 2.021 19 L HA -0.264 4.076 4.340 -0.000 0.000 0.215 19 L C 2.415 179.190 176.870 -0.159 0.000 1.074 19 L CA 1.954 56.691 54.840 -0.172 0.000 0.760 19 L CB -0.963 40.972 42.059 -0.206 0.000 0.889 19 L HN 0.397 nan 8.230 nan 0.000 0.433 20 N N -0.864 117.775 118.700 -0.103 0.000 2.192 20 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 20 N C 1.436 176.920 175.510 -0.044 0.000 1.013 20 N CA 0.893 53.901 53.050 -0.071 0.000 0.863 20 N CB -0.062 38.398 38.487 -0.046 0.000 0.990 20 N HN 0.110 nan 8.380 nan 0.000 0.430 21 L N 0.345 121.546 121.223 -0.036 0.000 2.592 21 L HA 0.256 4.596 4.340 -0.000 0.000 0.227 21 L C 1.195 178.068 176.870 0.005 0.000 1.127 21 L CA 0.410 55.244 54.840 -0.009 0.000 0.884 21 L CB -0.265 41.791 42.059 -0.005 0.000 1.065 21 L HN 0.311 nan 8.230 nan 0.000 0.457 22 L N -1.049 120.163 121.223 -0.018 0.000 2.549 22 L HA -0.216 4.124 4.340 -0.000 0.000 0.230 22 L C 2.417 179.369 176.870 0.137 0.000 1.162 22 L CA 0.355 55.213 54.840 0.031 0.000 0.834 22 L CB -0.196 41.812 42.059 -0.085 0.000 0.947 22 L HN 0.296 nan 8.230 nan 0.000 0.452 23 R N 0.694 121.256 120.500 0.104 0.000 2.227 23 R HA -0.280 4.060 4.340 -0.000 0.000 0.259 23 R C 2.100 178.476 176.300 0.126 0.000 1.139 23 R CA 2.383 58.560 56.100 0.129 0.000 0.969 23 R CB -0.237 30.107 30.300 0.073 0.000 0.903 23 R HN 0.586 nan 8.270 nan 0.000 0.452 24 E N -0.058 120.200 120.200 0.096 0.000 1.997 24 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 24 E C 1.845 178.501 176.600 0.093 0.000 0.990 24 E CA 1.103 57.551 56.400 0.080 0.000 0.845 24 E CB -1.089 28.651 29.700 0.066 0.000 0.795 24 E HN 0.560 nan 8.360 nan 0.000 0.479 25 Q N 0.099 119.959 119.800 0.100 0.000 2.082 25 Q HA -0.239 4.101 4.340 -0.000 0.000 0.211 25 Q C 2.206 178.288 176.000 0.137 0.000 1.002 25 Q CA 1.998 57.862 55.803 0.102 0.000 0.868 25 Q CB -0.283 28.516 28.738 0.103 0.000 0.931 25 Q HN 0.271 nan 8.270 nan 0.000 0.414 26 F N 0.524 120.479 119.950 0.008 0.000 2.010 26 F HA -0.193 4.334 4.527 -0.000 0.000 0.296 26 F C 1.734 177.538 175.800 0.007 0.000 1.146 26 F CA 2.230 60.234 58.000 0.006 0.000 1.181 26 F CB -0.388 38.615 39.000 0.005 0.000 0.965 26 F HN 0.170 nan 8.300 nan 0.000 0.480 27 N N -0.701 118.054 118.700 0.092 0.000 2.333 27 N HA 0.118 4.858 4.740 -0.000 0.000 0.234 27 N C 1.715 177.225 175.510 -0.001 0.000 1.035 27 N CA 0.785 53.826 53.050 -0.016 0.000 1.171 27 N CB -0.721 37.804 38.487 0.064 0.000 1.503 27 N HN 0.070 nan 8.380 nan 0.000 0.624 28 L N 0.886 122.128 121.223 0.031 0.000 2.184 28 L HA -0.373 3.967 4.340 -0.000 0.000 0.236 28 L C 2.255 179.135 176.870 0.018 0.000 1.120 28 L CA 1.667 56.522 54.840 0.024 0.000 0.844 28 L CB -0.616 41.465 42.059 0.036 0.000 0.932 28 L HN 0.331 nan 8.230 nan 0.000 0.450 29 R N 0.275 120.792 120.500 0.028 0.000 2.371 29 R HA -0.187 4.153 4.340 -0.000 0.000 0.226 29 R C 2.120 178.423 176.300 0.006 0.000 1.132 29 R CA 1.195 57.311 56.100 0.026 0.000 1.027 29 R CB -0.178 30.144 30.300 0.036 0.000 0.848 29 R HN 0.545 nan 8.270 nan 0.000 0.479 30 M N -0.706 118.885 119.600 -0.014 0.000 2.479 30 M HA -0.118 4.362 4.480 -0.000 0.000 0.269 30 M C 0.321 176.613 176.300 -0.014 0.000 1.076 30 M CA 1.470 56.752 55.300 -0.028 0.000 1.086 30 M CB -0.356 32.216 32.600 -0.047 0.000 1.230 30 M HN -0.182 nan 8.290 nan 0.000 0.474 31 Q N -1.435 118.359 119.800 -0.011 0.000 2.451 31 Q HA 0.683 5.023 4.340 -0.000 0.000 0.281 31 Q C -0.062 175.938 176.000 0.000 0.000 1.099 31 Q CA 0.389 56.189 55.803 -0.005 0.000 0.806 31 Q CB 1.979 30.711 28.738 -0.009 0.000 1.419 31 Q HN 0.632 nan 8.270 nan 0.000 0.427 32 A N 1.214 124.036 122.820 0.005 0.000 4.974 32 A HA -0.334 3.986 4.320 -0.000 0.000 0.339 32 A C 1.141 178.729 177.584 0.007 0.000 1.785 32 A CA 2.032 54.072 52.037 0.005 0.000 0.707 32 A CB -2.128 16.872 19.000 0.001 0.000 1.430 32 A HN 1.541 nan 8.150 nan 0.000 0.398 33 A N -0.266 122.556 122.820 0.003 0.000 2.102 33 A HA 0.394 4.714 4.320 -0.000 0.000 0.216 33 A C 0.983 178.572 177.584 0.008 0.000 1.575 33 A CA 1.657 53.695 52.037 0.003 0.000 1.666 33 A CB -1.147 17.853 19.000 0.001 0.000 0.723 33 A HN 1.554 nan 8.150 nan 0.000 0.642 34 S N 0.654 116.362 115.700 0.014 0.000 2.694 34 S HA 0.461 4.931 4.470 -0.000 0.000 0.211 34 S C 0.631 175.234 174.600 0.004 0.000 1.328 34 S CA 0.489 58.703 58.200 0.023 0.000 1.236 34 S CB -0.879 62.349 63.200 0.047 0.000 1.121 34 S HN 1.883 nan 8.310 nan 0.000 0.517 35 G N 2.549 111.341 108.800 -0.013 0.000 3.144 35 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.247 35 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.247 35 G C 0.160 175.024 174.900 -0.061 0.000 0.899 35 G CA 0.069 45.144 45.100 -0.041 0.000 0.822 35 G HN 0.604 nan 8.290 nan 0.000 0.362 36 Q N 1.474 121.247 119.800 -0.044 0.000 2.373 36 Q HA 0.443 4.783 4.340 -0.000 0.000 0.210 36 Q C 2.092 178.060 176.000 -0.053 0.000 0.913 36 Q CA 1.475 57.254 55.803 -0.040 0.000 0.911 36 Q CB 0.146 28.873 28.738 -0.017 0.000 1.040 36 Q HN 0.745 nan 8.270 nan 0.000 0.521 37 L N -0.709 120.483 121.223 -0.052 0.000 2.463 37 L HA 0.129 4.469 4.340 -0.000 0.000 0.208 37 L C 2.148 178.988 176.870 -0.050 0.000 1.082 37 L CA 0.337 55.148 54.840 -0.048 0.000 0.997 37 L CB -0.473 41.569 42.059 -0.028 0.000 1.953 37 L HN 0.050 nan 8.230 nan 0.000 0.499 38 Q N 1.482 121.258 119.800 -0.039 0.000 2.050 38 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 38 Q C 0.145 176.119 176.000 -0.043 0.000 0.980 38 Q CA 1.634 57.417 55.803 -0.034 0.000 0.840 38 Q CB -0.143 28.581 28.738 -0.024 0.000 0.898 38 Q HN 0.502 nan 8.270 nan 0.000 0.424 39 Q N 0.165 119.931 119.800 -0.055 0.000 3.345 39 Q HA 0.333 4.673 4.340 -0.000 0.000 0.204 39 Q C -0.912 175.031 176.000 -0.096 0.000 0.847 39 Q CA 0.030 55.795 55.803 -0.064 0.000 0.780 39 Q CB 1.949 30.665 28.738 -0.036 0.000 1.426 39 Q HN 0.246 nan 8.270 nan 0.000 0.460 40 S N 0.654 116.244 115.700 -0.184 0.000 2.184 40 S HA 0.086 4.556 4.470 -0.000 0.000 0.159 40 S C -0.110 174.353 174.600 -0.228 0.000 1.364 40 S CA 0.020 58.043 58.200 -0.295 0.000 2.236 40 S CB -0.012 62.804 63.200 -0.640 0.000 0.365 40 S HN 0.758 nan 8.310 nan 0.000 0.359 41 H N 0.710 119.784 119.070 0.007 0.000 3.192 41 H HA 0.101 4.657 4.556 0.000 0.000 0.295 41 H C 0.372 175.705 175.328 0.008 0.000 0.943 41 H CA 0.006 56.059 56.048 0.008 0.000 1.416 41 H CB 0.132 29.898 29.762 0.007 0.000 1.434 41 H HN 0.194 nan 8.280 nan 0.000 0.565 42 L N 2.753 124.039 121.223 0.105 0.000 2.588 42 L HA 0.066 4.406 4.340 -0.000 0.000 0.194 42 L C 1.830 178.735 176.870 0.059 0.000 1.070 42 L CA 0.245 55.121 54.840 0.061 0.000 0.852 42 L CB -0.297 41.784 42.059 0.037 0.000 1.199 42 L HN 0.508 nan 8.230 nan 0.000 0.486 43 L N 0.226 121.484 121.223 0.059 0.000 2.054 43 L HA -0.370 3.970 4.340 -0.000 0.000 0.240 43 L C 2.357 179.247 176.870 0.034 0.000 1.107 43 L CA 1.884 56.749 54.840 0.043 0.000 0.833 43 L CB -0.805 41.279 42.059 0.043 0.000 0.929 43 L HN 0.154 nan 8.230 nan 0.000 0.447 44 K N -0.578 119.842 120.400 0.034 0.000 2.459 44 K HA -0.062 4.258 4.320 -0.000 0.000 0.193 44 K C 1.926 178.542 176.600 0.027 0.000 1.030 44 K CA 0.875 57.175 56.287 0.022 0.000 1.026 44 K CB 0.190 32.695 32.500 0.008 0.000 0.809 44 K HN 0.389 nan 8.250 nan 0.000 0.504 45 Q N -1.184 118.640 119.800 0.041 0.000 2.408 45 Q HA 0.065 4.405 4.340 -0.000 0.000 0.205 45 Q C 1.339 177.356 176.000 0.028 0.000 0.919 45 Q CA 0.238 56.065 55.803 0.040 0.000 0.932 45 Q CB 0.865 29.637 28.738 0.057 0.000 1.058 45 Q HN 0.045 nan 8.270 nan 0.000 0.517 46 V N -1.854 118.075 119.914 0.025 0.000 3.320 46 V HA 0.035 4.155 4.120 -0.000 0.000 0.212 46 V C 0.785 176.888 176.094 0.015 0.000 1.635 46 V CA 0.028 62.338 62.300 0.018 0.000 1.018 46 V CB 0.070 31.902 31.823 0.016 0.000 1.035 46 V HN 0.124 nan 8.190 nan 0.000 0.480 47 R N 1.339 121.850 120.500 0.018 0.000 2.346 47 R HA 0.022 4.362 4.340 -0.000 0.000 0.199 47 R C 1.953 178.260 176.300 0.013 0.000 1.015 47 R CA 0.935 57.044 56.100 0.015 0.000 1.058 47 R CB -0.103 30.208 30.300 0.018 0.000 0.921 47 R HN 0.688 nan 8.270 nan 0.000 0.475 48 R N 0.180 120.688 120.500 0.013 0.000 2.307 48 R HA -0.050 4.290 4.340 -0.000 0.000 0.199 48 R C 0.295 176.599 176.300 0.007 0.000 1.000 48 R CA 1.196 57.302 56.100 0.010 0.000 1.023 48 R CB -0.124 30.182 30.300 0.010 0.000 0.908 48 R HN 0.155 nan 8.270 nan 0.000 0.473 49 D N 0.874 121.277 120.400 0.006 0.000 2.392 49 D HA -0.104 4.536 4.640 -0.000 0.000 0.228 49 D C 1.587 177.888 176.300 0.002 0.000 1.003 49 D CA 0.478 54.480 54.000 0.004 0.000 0.917 49 D CB -0.152 40.650 40.800 0.004 0.000 0.890 49 D HN 0.139 nan 8.370 nan 0.000 0.532 50 V N 0.338 120.254 119.914 0.002 0.000 2.527 50 V HA -0.300 3.820 4.120 -0.000 0.000 0.255 50 V C 2.634 178.727 176.094 -0.001 0.000 1.081 50 V CA 1.698 63.998 62.300 -0.000 0.000 1.092 50 V CB -1.171 30.652 31.823 -0.000 0.000 0.673 50 V HN 0.448 nan 8.190 nan 0.000 0.470 51 A N 0.000 122.821 122.820 0.001 0.000 1.840 51 A HA -0.161 4.159 4.320 -0.000 0.000 0.214 51 A C 2.410 179.994 177.584 -0.000 0.000 1.198 51 A CA 1.609 53.646 52.037 0.000 0.000 0.608 51 A CB -0.555 18.446 19.000 0.001 0.000 0.839 51 A HN 0.420 nan 8.150 nan 0.000 0.443 52 R N -0.412 120.088 120.500 0.000 0.000 2.159 52 R HA -0.229 4.111 4.340 -0.000 0.000 0.249 52 R C 2.090 178.390 176.300 -0.001 0.000 1.136 52 R CA 2.329 58.429 56.100 0.000 0.000 0.951 52 R CB -0.906 29.394 30.300 0.001 0.000 0.876 52 R HN 0.503 nan 8.270 nan 0.000 0.440 53 V N 0.559 120.472 119.914 -0.002 0.000 2.237 53 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 53 V C 2.227 178.319 176.094 -0.003 0.000 1.046 53 V CA 2.091 64.389 62.300 -0.003 0.000 1.007 53 V CB -0.719 31.102 31.823 -0.004 0.000 0.638 53 V HN 0.206 nan 8.190 nan 0.000 0.445 54 K N 0.956 121.354 120.400 -0.003 0.000 2.209 54 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 54 K C 1.987 178.585 176.600 -0.003 0.000 1.048 54 K CA 2.074 58.358 56.287 -0.003 0.000 0.940 54 K CB -0.943 31.555 32.500 -0.004 0.000 0.729 54 K HN 0.594 nan 8.250 nan 0.000 0.451 55 T N 1.120 115.673 114.554 -0.002 0.000 2.701 55 T HA -0.119 4.231 4.350 -0.000 0.000 0.263 55 T C 1.598 176.297 174.700 -0.002 0.000 1.040 55 T CA 1.288 63.388 62.100 -0.001 0.000 1.147 55 T CB -0.349 68.519 68.868 -0.001 0.000 0.865 55 T HN 0.152 nan 8.240 nan 0.000 0.426 56 L N 0.891 122.113 121.223 -0.002 0.000 1.971 56 L HA -0.062 4.278 4.340 -0.000 0.000 0.215 56 L C 2.292 179.160 176.870 -0.002 0.000 1.072 56 L CA 1.509 56.347 54.840 -0.002 0.000 0.758 56 L CB -0.851 41.207 42.059 -0.002 0.000 0.889 56 L HN 0.148 nan 8.230 nan 0.000 0.433 57 L N 0.043 121.264 121.223 -0.003 0.000 2.051 57 L HA -0.301 4.039 4.340 -0.000 0.000 0.214 57 L C 2.366 179.234 176.870 -0.003 0.000 1.076 57 L CA 1.957 56.796 54.840 -0.003 0.000 0.758 57 L CB -1.057 41.000 42.059 -0.004 0.000 0.890 57 L HN 0.491 nan 8.230 nan 0.000 0.433 58 N N -0.584 118.115 118.700 -0.002 0.000 2.309 58 N HA -0.187 4.553 4.740 -0.000 0.000 0.182 58 N C 1.710 177.219 175.510 -0.002 0.000 1.018 58 N CA 1.260 54.309 53.050 -0.002 0.000 0.876 58 N CB 0.197 38.683 38.487 -0.002 0.000 0.972 58 N HN 0.464 nan 8.380 nan 0.000 0.434 59 E N 0.276 120.475 120.200 -0.002 0.000 2.086 59 E HA 0.058 4.408 4.350 -0.000 0.000 0.190 59 E C 0.997 177.596 176.600 -0.001 0.000 0.975 59 E CA 0.583 56.982 56.400 -0.001 0.000 0.813 59 E CB -0.012 29.687 29.700 -0.001 0.000 0.768 59 E HN 0.111 nan 8.360 nan 0.000 0.457 60 K N 0.515 120.914 120.400 -0.002 0.000 3.077 60 K HA 0.115 4.435 4.320 -0.000 0.000 0.269 60 K C 0.813 177.412 176.600 -0.002 0.000 0.973 60 K CA 0.149 56.435 56.287 -0.002 0.000 1.162 60 K CB -0.119 32.379 32.500 -0.002 0.000 1.079 60 K HN 0.107 nan 8.250 nan 0.000 0.456 61 A N 0.058 122.877 122.820 -0.002 0.000 1.903 61 A HA 0.065 4.385 4.320 -0.000 0.000 0.213 61 A C 1.423 179.006 177.584 -0.002 0.000 1.185 61 A CA 0.878 52.914 52.037 -0.002 0.000 0.628 61 A CB -0.133 18.866 19.000 -0.002 0.000 0.830 61 A HN 0.420 nan 8.150 nan 0.000 0.446 62 G N 0.376 109.175 108.800 -0.001 0.000 2.865 62 G HA2 0.508 4.468 3.960 -0.000 0.000 0.292 62 G HA3 0.508 4.468 3.960 -0.000 0.000 0.292 62 G C 0.068 174.968 174.900 -0.001 0.000 0.800 62 G CA 0.498 45.597 45.100 -0.001 0.000 1.838 62 G HN 0.695 nan 8.290 nan 0.000 0.535 63 A N 0.000 122.819 122.820 -0.001 0.000 2.254 63 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 63 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 63 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486