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 3cjh_1_B DATA FIRST_RESID 28 DATA SEQUENCE NSKQKVQMSI HQFTNIcFKK cVESVNDSNL SSQEEQcLSN cVNRFLDTNI DATA SEQUENCE RIVNGLQNT 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.511 175.510 0.001 0.000 1.280 28 N CA 0.000 53.052 53.050 0.004 0.000 0.885 28 N CB 0.000 38.489 38.487 0.003 0.000 1.341 29 S N -0.438 115.261 115.700 -0.001 0.000 2.461 29 S HA 0.345 4.815 4.470 0.000 0.000 0.216 29 S C 0.508 175.101 174.600 -0.011 0.000 1.201 29 S CA -0.111 58.086 58.200 -0.005 0.000 1.171 29 S CB -0.103 63.094 63.200 -0.005 0.000 1.169 29 S HN 0.719 nan 8.310 nan 0.000 0.456 30 K N 1.795 122.188 120.400 -0.011 0.000 2.117 30 K HA -0.291 4.029 4.320 0.000 0.000 0.215 30 K C 1.948 178.534 176.600 -0.025 0.000 1.053 30 K CA 2.273 58.551 56.287 -0.015 0.000 0.935 30 K CB -0.154 32.340 32.500 -0.010 0.000 0.719 30 K HN 0.548 nan 8.250 nan 0.000 0.460 31 Q N 0.961 120.748 119.800 -0.021 0.000 2.079 31 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 31 Q C 1.503 177.477 176.000 -0.043 0.000 0.974 31 Q CA 1.627 57.415 55.803 -0.026 0.000 0.840 31 Q CB 0.238 28.967 28.738 -0.015 0.000 0.898 31 Q HN 0.094 nan 8.270 nan 0.000 0.430 32 K N -0.477 119.900 120.400 -0.037 0.000 2.243 32 K HA 0.027 4.347 4.320 0.000 0.000 0.201 32 K C 2.013 178.578 176.600 -0.058 0.000 1.051 32 K CA 0.645 56.905 56.287 -0.045 0.000 0.970 32 K CB -0.520 31.965 32.500 -0.025 0.000 0.755 32 K HN 0.171 nan 8.250 nan 0.000 0.465 33 V N 2.074 121.959 119.914 -0.048 0.000 2.332 33 V HA -0.262 3.858 4.120 0.000 0.000 0.248 33 V C 2.224 178.258 176.094 -0.100 0.000 1.055 33 V CA 1.783 64.057 62.300 -0.044 0.000 1.038 33 V CB -0.060 31.746 31.823 -0.027 0.000 0.651 33 V HN 0.334 nan 8.190 nan 0.000 0.450 34 Q N -1.021 118.687 119.800 -0.153 0.000 2.020 34 Q HA -0.202 4.139 4.340 0.000 0.000 0.198 34 Q C 2.246 177.930 176.000 -0.525 0.000 0.974 34 Q CA 1.952 57.562 55.803 -0.321 0.000 0.829 34 Q CB -0.499 28.087 28.738 -0.254 0.000 0.894 34 Q HN 0.656 nan 8.270 nan 0.000 0.433 35 M N 0.962 120.377 119.600 -0.309 0.000 2.204 35 M HA -0.291 4.189 4.480 0.000 0.000 0.255 35 M C 2.039 178.195 176.300 -0.241 0.000 1.073 35 M CA 2.359 57.532 55.300 -0.210 0.000 1.084 35 M CB -0.157 32.376 32.600 -0.112 0.000 1.289 35 M HN 0.132 nan 8.290 nan 0.000 0.419 36 S N 0.836 116.393 115.700 -0.240 0.000 2.355 36 S HA -0.090 4.380 4.470 0.000 0.000 0.222 36 S C 1.870 176.270 174.600 -0.332 0.000 1.031 36 S CA 1.402 59.376 58.200 -0.377 0.000 0.993 36 S CB -0.552 62.528 63.200 -0.201 0.000 0.859 36 S HN 0.487 nan 8.310 nan 0.000 0.453 37 I N 2.274 122.781 120.570 -0.105 0.000 2.248 37 I HA -0.206 3.964 4.170 0.000 0.000 0.248 37 I C 2.357 178.484 176.117 0.017 0.000 1.107 37 I CA 1.638 62.952 61.300 0.022 0.000 1.373 37 I CB -1.552 36.420 38.000 -0.046 0.000 1.055 37 I HN 0.326 nan 8.210 nan 0.000 0.418 38 H N 0.330 119.362 119.070 -0.063 0.000 2.293 38 H HA -0.196 4.360 4.556 0.000 0.000 0.300 38 H C 2.203 177.463 175.328 -0.115 0.000 1.082 38 H CA 1.851 57.851 56.048 -0.079 0.000 1.308 38 H CB -0.527 29.183 29.762 -0.087 0.000 1.375 38 H HN 0.441 nan 8.280 nan 0.000 0.495 39 Q N -0.148 119.604 119.800 -0.080 0.000 2.050 39 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 39 Q C 1.930 177.807 176.000 -0.206 0.000 0.980 39 Q CA 1.398 57.079 55.803 -0.204 0.000 0.840 39 Q CB -0.096 28.422 28.738 -0.366 0.000 0.898 39 Q HN 0.197 nan 8.270 nan 0.000 0.424 40 F N 0.483 120.355 119.950 -0.130 0.000 2.126 40 F HA -0.180 4.347 4.527 0.000 0.000 0.299 40 F C 2.500 178.239 175.800 -0.101 0.000 1.096 40 F CA 1.606 59.488 58.000 -0.197 0.000 1.255 40 F CB -1.092 37.813 39.000 -0.159 0.000 0.997 40 F HN 0.097 nan 8.300 nan 0.000 0.479 41 T N -0.331 114.317 114.554 0.156 0.000 2.684 41 T HA -0.249 4.101 4.350 0.000 0.000 0.267 41 T C 1.821 176.583 174.700 0.104 0.000 1.036 41 T CA 1.688 63.860 62.100 0.120 0.000 1.148 41 T CB -0.553 68.367 68.868 0.086 0.000 0.863 41 T HN 0.185 nan 8.240 nan 0.000 0.436 42 N N 1.245 119.974 118.700 0.048 0.000 2.104 42 N HA -0.070 4.670 4.740 0.000 0.000 0.190 42 N C 1.730 177.289 175.510 0.082 0.000 1.024 42 N CA 1.361 54.435 53.050 0.040 0.000 0.853 42 N CB -0.393 38.089 38.487 -0.009 0.000 1.008 42 N HN 0.480 nan 8.380 nan 0.000 0.424 43 I N -0.798 119.795 120.570 0.038 0.000 2.202 43 I HA -0.223 3.947 4.170 0.000 0.000 0.242 43 I C 2.032 178.199 176.117 0.083 0.000 1.091 43 I CA 0.853 62.176 61.300 0.037 0.000 1.368 43 I CB -0.896 37.069 38.000 -0.057 0.000 1.058 43 I HN 0.201 nan 8.210 nan 0.000 0.410 44 c N 0.656 119.310 118.600 0.090 0.000 2.450 44 c HA -0.103 4.467 4.570 0.000 0.000 0.279 44 c C 2.802 176.965 174.090 0.122 0.000 1.335 44 c CA 0.145 56.532 56.329 0.096 0.000 1.749 44 c CB -1.063 41.495 42.510 0.080 0.000 1.963 44 c HN 0.525 nan 8.230 nan 0.000 0.501 45 F N 2.352 122.313 119.950 0.018 0.000 2.095 45 F HA -0.186 4.341 4.527 0.000 0.000 0.298 45 F C 2.301 178.110 175.800 0.015 0.000 1.104 45 F CA 1.802 59.812 58.000 0.016 0.000 1.232 45 F CB -0.388 38.620 39.000 0.013 0.000 0.987 45 F HN 0.140 nan 8.300 nan 0.000 0.475 46 K N 0.219 120.696 120.400 0.128 0.000 2.044 46 K HA -0.222 4.098 4.320 0.000 0.000 0.210 46 K C 2.029 178.595 176.600 -0.056 0.000 1.049 46 K CA 2.127 58.426 56.287 0.020 0.000 0.927 46 K CB -0.254 32.297 32.500 0.085 0.000 0.713 46 K HN 0.306 nan 8.250 nan 0.000 0.443 47 K N -0.232 120.160 120.400 -0.014 0.000 2.167 47 K HA -0.017 4.303 4.320 0.000 0.000 0.203 47 K C 2.027 178.598 176.600 -0.047 0.000 1.052 47 K CA 0.986 57.266 56.287 -0.011 0.000 0.956 47 K CB 0.144 32.665 32.500 0.035 0.000 0.735 47 K HN 0.176 nan 8.250 nan 0.000 0.451 48 c N 0.062 118.614 118.600 -0.081 0.000 2.700 48 c HA 0.164 4.735 4.570 0.000 0.000 0.297 48 c C 0.829 174.821 174.090 -0.164 0.000 1.293 48 c CA -0.428 55.847 56.329 -0.090 0.000 1.756 48 c CB 0.508 42.989 42.510 -0.049 0.000 2.210 48 c HN 0.001 nan 8.230 nan 0.000 0.553 49 V N 3.848 123.565 119.914 -0.327 0.000 2.322 49 V HA 0.095 4.216 4.120 0.000 0.000 0.258 49 V C 1.440 177.337 176.094 -0.328 0.000 1.074 49 V CA 0.288 62.337 62.300 -0.420 0.000 0.909 49 V CB 0.226 31.507 31.823 -0.904 0.000 1.090 49 V HN 0.552 nan 8.190 nan 0.000 0.486 50 E N 3.511 123.603 120.200 -0.181 0.000 2.299 50 E HA -0.020 4.330 4.350 0.000 0.000 0.193 50 E C 0.535 177.076 176.600 -0.099 0.000 0.998 50 E CA 0.906 57.234 56.400 -0.121 0.000 0.851 50 E CB 0.576 30.232 29.700 -0.075 0.000 0.795 50 E HN 0.694 nan 8.360 nan 0.000 0.492 51 S N -0.919 114.721 115.700 -0.100 0.000 2.552 51 S HA 0.443 4.913 4.470 0.000 0.000 0.272 51 S C -0.965 173.609 174.600 -0.044 0.000 1.150 51 S CA -0.932 57.234 58.200 -0.057 0.000 0.849 51 S CB 1.856 65.034 63.200 -0.035 0.000 1.113 51 S HN -0.022 nan 8.310 nan 0.000 0.458 52 V N 3.217 123.124 119.914 -0.011 0.000 2.293 52 V HA 0.494 4.614 4.120 0.000 0.000 0.275 52 V C -0.190 175.912 176.094 0.012 0.000 1.021 52 V CA -0.597 61.711 62.300 0.014 0.000 0.815 52 V CB 0.638 32.490 31.823 0.048 0.000 1.025 52 V HN 0.960 nan 8.190 nan 0.000 0.448 53 N N 2.139 120.844 118.700 0.008 0.000 2.503 53 N HA 0.092 4.832 4.740 0.000 0.000 0.210 53 N C 0.206 175.722 175.510 0.010 0.000 1.077 53 N CA 0.233 53.288 53.050 0.007 0.000 0.855 53 N CB 0.906 39.394 38.487 0.001 0.000 1.323 53 N HN 0.783 nan 8.380 nan 0.000 0.452 54 D N -0.545 119.861 120.400 0.011 0.000 2.467 54 D HA 0.165 4.805 4.640 0.000 0.000 0.245 54 D C 0.586 176.900 176.300 0.022 0.000 1.038 54 D CA -0.425 53.583 54.000 0.014 0.000 1.038 54 D CB 1.313 42.120 40.800 0.011 0.000 1.278 54 D HN -0.054 nan 8.370 nan 0.000 0.564 55 S N -0.499 115.214 115.700 0.023 0.000 2.558 55 S HA -0.004 4.466 4.470 0.000 0.000 0.217 55 S C 0.253 174.873 174.600 0.033 0.000 0.975 55 S CA -0.264 57.954 58.200 0.031 0.000 0.912 55 S CB -0.467 62.748 63.200 0.026 0.000 0.776 55 S HN 0.351 nan 8.310 nan 0.000 0.526 56 N N 1.778 120.492 118.700 0.025 0.000 2.498 56 N HA 0.374 5.114 4.740 0.000 0.000 0.287 56 N C -0.904 174.620 175.510 0.024 0.000 1.097 56 N CA -0.300 52.764 53.050 0.023 0.000 0.973 56 N CB 1.172 39.669 38.487 0.016 0.000 1.153 56 N HN 0.342 nan 8.380 nan 0.000 0.472 57 L N 1.551 122.790 121.223 0.027 0.000 2.319 57 L HA 0.152 4.492 4.340 0.000 0.000 0.280 57 L C 1.055 177.933 176.870 0.012 0.000 1.099 57 L CA -0.398 54.456 54.840 0.024 0.000 0.828 57 L CB 0.586 42.665 42.059 0.033 0.000 1.150 57 L HN 0.576 nan 8.230 nan 0.000 0.442 58 S N 1.613 117.315 115.700 0.004 0.000 2.603 58 S HA 0.122 4.592 4.470 0.000 0.000 0.268 58 S C 1.220 175.820 174.600 0.001 0.000 1.317 58 S CA -0.504 57.697 58.200 0.001 0.000 1.012 58 S CB 1.640 64.837 63.200 -0.005 0.000 0.926 58 S HN 0.635 nan 8.310 nan 0.000 0.539 59 S N 1.043 116.744 115.700 0.001 0.000 2.393 59 S HA -0.306 4.164 4.470 0.000 0.000 0.235 59 S C 2.010 176.610 174.600 -0.001 0.000 1.061 59 S CA 2.271 60.471 58.200 0.001 0.000 1.129 59 S CB -0.886 62.314 63.200 -0.000 0.000 1.011 59 S HN 0.910 nan 8.310 nan 0.000 0.436 60 Q N 1.469 121.266 119.800 -0.004 0.000 2.045 60 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 60 Q C 1.969 177.964 176.000 -0.009 0.000 0.991 60 Q CA 2.423 58.221 55.803 -0.007 0.000 0.851 60 Q CB -0.477 28.255 28.738 -0.010 0.000 0.911 60 Q HN 0.817 nan 8.270 nan 0.000 0.418 61 E N -0.768 119.424 120.200 -0.012 0.000 2.358 61 E HA -0.170 4.180 4.350 0.000 0.000 0.195 61 E C 1.699 178.298 176.600 -0.002 0.000 1.010 61 E CA 0.934 57.324 56.400 -0.017 0.000 0.856 61 E CB -0.153 29.528 29.700 -0.032 0.000 0.795 61 E HN 0.581 nan 8.360 nan 0.000 0.504 62 E N 0.488 120.691 120.200 0.004 0.000 2.112 62 E HA -0.175 4.175 4.350 0.000 0.000 0.190 62 E C 2.071 178.676 176.600 0.009 0.000 0.979 62 E CA 0.793 57.200 56.400 0.012 0.000 0.814 62 E CB 0.209 29.917 29.700 0.012 0.000 0.762 62 E HN 0.148 nan 8.360 nan 0.000 0.460 63 Q N 0.120 119.922 119.800 0.003 0.000 2.137 63 Q HA -0.103 4.237 4.340 0.000 0.000 0.198 63 Q C 2.125 178.126 176.000 0.001 0.000 0.960 63 Q CA 1.251 57.054 55.803 0.001 0.000 0.847 63 Q CB -0.561 28.177 28.738 -0.000 0.000 0.915 63 Q HN 0.331 nan 8.270 nan 0.000 0.448 64 c N -0.475 118.125 118.600 0.000 0.000 2.413 64 c HA -0.122 4.448 4.570 0.000 0.000 0.276 64 c C 2.346 176.440 174.090 0.008 0.000 1.248 64 c CA 0.840 57.169 56.329 0.001 0.000 1.742 64 c CB -1.171 41.335 42.510 -0.006 0.000 2.017 64 c HN 0.604 nan 8.230 nan 0.000 0.481 65 L N 1.736 122.965 121.223 0.010 0.000 2.046 65 L HA -0.068 4.272 4.340 0.000 0.000 0.208 65 L C 2.990 179.866 176.870 0.010 0.000 1.077 65 L CA 2.735 57.588 54.840 0.022 0.000 0.747 65 L CB -0.963 41.118 42.059 0.036 0.000 0.896 65 L HN 0.653 nan 8.230 nan 0.000 0.432 66 S N -1.762 113.939 115.700 0.002 0.000 2.406 66 S HA -0.074 4.396 4.470 0.000 0.000 0.224 66 S C 1.823 176.412 174.600 -0.019 0.000 1.030 66 S CA 0.544 58.737 58.200 -0.011 0.000 0.958 66 S CB -0.511 62.684 63.200 -0.007 0.000 0.811 66 S HN 0.372 nan 8.310 nan 0.000 0.489 67 N N 1.706 120.401 118.700 -0.008 0.000 2.036 67 N HA -0.133 4.607 4.740 0.000 0.000 0.195 67 N C 2.022 177.533 175.510 0.002 0.000 1.037 67 N CA 1.417 54.464 53.050 -0.005 0.000 0.855 67 N CB -1.497 36.990 38.487 0.001 0.000 1.033 67 N HN 0.597 nan 8.380 nan 0.000 0.423 68 c N 0.898 119.507 118.600 0.015 0.000 2.376 68 c HA -0.126 4.444 4.570 0.000 0.000 0.275 68 c C 2.746 176.855 174.090 0.033 0.000 1.200 68 c CA 1.153 57.510 56.329 0.047 0.000 1.756 68 c CB -1.019 41.522 42.510 0.051 0.000 2.050 68 c HN 0.288 nan 8.230 nan 0.000 0.460 69 V N 1.894 121.770 119.914 -0.063 0.000 2.287 69 V HA -0.239 3.881 4.120 0.000 0.000 0.248 69 V C 2.462 178.446 176.094 -0.183 0.000 1.053 69 V CA 2.506 64.666 62.300 -0.234 0.000 1.027 69 V CB -1.039 30.632 31.823 -0.253 0.000 0.646 69 V HN 0.584 nan 8.190 nan 0.000 0.447 70 N N 0.146 118.790 118.700 -0.093 0.000 2.058 70 N HA -0.174 4.566 4.740 0.000 0.000 0.191 70 N C 2.081 177.572 175.510 -0.031 0.000 1.037 70 N CA 1.476 54.487 53.050 -0.064 0.000 0.848 70 N CB -0.329 38.134 38.487 -0.040 0.000 1.021 70 N HN 0.263 nan 8.380 nan 0.000 0.422 71 R N 0.549 121.045 120.500 -0.006 0.000 2.105 71 R HA -0.028 4.313 4.340 0.000 0.000 0.239 71 R C 1.980 178.277 176.300 -0.005 0.000 1.135 71 R CA 0.918 57.017 56.100 -0.002 0.000 0.967 71 R CB -0.969 29.339 30.300 0.013 0.000 0.861 71 R HN 0.217 nan 8.270 nan 0.000 0.442 72 F N -0.032 119.867 119.950 -0.085 0.000 2.146 72 F HA -0.101 4.426 4.527 0.000 0.000 0.298 72 F C 1.826 177.597 175.800 -0.049 0.000 1.096 72 F CA 1.361 59.328 58.000 -0.055 0.000 1.275 72 F CB -0.159 38.793 39.000 -0.079 0.000 1.008 72 F HN -0.040 nan 8.300 nan 0.000 0.480 73 L N -0.440 120.832 121.223 0.082 0.000 2.046 73 L HA -0.254 4.087 4.340 0.000 0.000 0.208 73 L C 2.171 179.050 176.870 0.014 0.000 1.077 73 L CA 1.385 56.255 54.840 0.050 0.000 0.747 73 L CB -0.814 41.229 42.059 -0.026 0.000 0.896 73 L HN 0.067 nan 8.230 nan 0.000 0.432 74 D N -0.477 119.912 120.400 -0.019 0.000 2.104 74 D HA -0.169 4.471 4.640 0.000 0.000 0.194 74 D C 2.138 178.407 176.300 -0.052 0.000 0.994 74 D CA 1.938 55.920 54.000 -0.031 0.000 0.830 74 D CB -0.246 40.533 40.800 -0.035 0.000 0.959 74 D HN 0.315 nan 8.370 nan 0.000 0.452 75 T N 1.616 116.107 114.554 -0.105 0.000 2.652 75 T HA -0.145 4.205 4.350 0.000 0.000 0.267 75 T C 1.692 176.329 174.700 -0.105 0.000 1.039 75 T CA 0.979 62.988 62.100 -0.153 0.000 1.153 75 T CB -0.283 68.391 68.868 -0.323 0.000 0.863 75 T HN 0.152 nan 8.240 nan 0.000 0.428 76 N N 1.219 119.878 118.700 -0.069 0.000 2.037 76 N HA -0.105 4.635 4.740 0.000 0.000 0.196 76 N C 1.965 177.480 175.510 0.008 0.000 1.034 76 N CA 1.475 54.531 53.050 0.009 0.000 0.861 76 N CB -0.440 38.113 38.487 0.111 0.000 1.039 76 N HN 0.425 nan 8.380 nan 0.000 0.427 77 I N 0.622 121.197 120.570 0.008 0.000 2.179 77 I HA -0.230 3.940 4.170 0.000 0.000 0.242 77 I C 2.582 178.695 176.117 -0.006 0.000 1.088 77 I CA 0.925 62.229 61.300 0.007 0.000 1.357 77 I CB -0.280 37.724 38.000 0.005 0.000 1.051 77 I HN 0.018 nan 8.210 nan 0.000 0.409 78 R N 1.073 121.562 120.500 -0.019 0.000 2.091 78 R HA -0.177 4.163 4.340 0.000 0.000 0.238 78 R C 2.080 178.368 176.300 -0.021 0.000 1.136 78 R CA 1.730 57.817 56.100 -0.023 0.000 0.959 78 R CB -0.452 29.827 30.300 -0.036 0.000 0.856 78 R HN 0.183 nan 8.270 nan 0.000 0.437 79 I N -0.655 119.900 120.570 -0.025 0.000 2.179 79 I HA -0.200 3.970 4.170 0.000 0.000 0.242 79 I C 2.274 178.387 176.117 -0.006 0.000 1.088 79 I CA 1.117 62.406 61.300 -0.019 0.000 1.357 79 I CB -0.770 37.216 38.000 -0.024 0.000 1.051 79 I HN 0.072 nan 8.210 nan 0.000 0.409 80 V N 0.741 120.656 119.914 0.001 0.000 2.358 80 V HA -0.242 3.878 4.120 0.000 0.000 0.246 80 V C 2.327 178.423 176.094 0.004 0.000 1.047 80 V CA 1.913 64.217 62.300 0.007 0.000 1.035 80 V CB -0.499 31.333 31.823 0.016 0.000 0.658 80 V HN 0.420 nan 8.190 nan 0.000 0.452 81 N N 1.188 119.889 118.700 0.002 0.000 2.043 81 N HA -0.129 4.611 4.740 0.000 0.000 0.193 81 N C 1.864 177.373 175.510 -0.002 0.000 1.037 81 N CA 1.970 55.020 53.050 0.000 0.000 0.851 81 N CB -1.152 37.334 38.487 -0.002 0.000 1.027 81 N HN 0.599 nan 8.380 nan 0.000 0.422 82 G N 1.124 109.922 108.800 -0.004 0.000 2.462 82 G HA2 -0.177 3.783 3.960 0.000 0.000 0.220 82 G HA3 -0.177 3.783 3.960 0.000 0.000 0.220 82 G C 1.625 176.523 174.900 -0.003 0.000 1.121 82 G CA 0.357 45.453 45.100 -0.005 0.000 0.758 82 G HN 0.265 nan 8.290 nan 0.000 0.559 83 L N -0.685 120.537 121.223 -0.001 0.000 2.291 83 L HA -0.011 4.330 4.340 0.000 0.000 0.214 83 L C 2.969 179.840 176.870 0.002 0.000 1.120 83 L CA 0.712 55.553 54.840 0.001 0.000 0.799 83 L CB -0.178 41.883 42.059 0.003 0.000 0.925 83 L HN 0.307 nan 8.230 nan 0.000 0.446 84 Q N -0.462 119.339 119.800 0.002 0.000 1.967 84 Q HA -0.063 4.277 4.340 0.000 0.000 0.196 84 Q C 1.965 177.965 176.000 0.001 0.000 0.978 84 Q CA 0.968 56.772 55.803 0.002 0.000 0.833 84 Q CB -0.054 28.686 28.738 0.003 0.000 0.898 84 Q HN 0.335 nan 8.270 nan 0.000 0.446 85 N N 0.325 119.025 118.700 0.000 0.000 2.122 85 N HA -0.145 4.595 4.740 0.000 0.000 0.199 85 N C 0.546 176.055 175.510 -0.001 0.000 1.007 85 N CA 1.742 54.792 53.050 -0.001 0.000 0.892 85 N CB -0.619 37.867 38.487 -0.001 0.000 1.050 85 N HN 0.247 nan 8.380 nan 0.000 0.468 86 T N 0.000 114.553 114.554 -0.001 0.000 0.000 86 T HA 0.000 4.350 4.350 0.000 0.000 0.000 86 T CA 0.000 62.099 62.100 -0.001 0.000 0.000 86 T CB 0.000 68.867 68.868 -0.002 0.000 0.000 86 T HN 0.000 nan 8.240 nan 0.000 0.000