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 2z4n_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 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N 1.021 121.423 120.400 0.002 0.000 1.974 2 K HA -0.009 4.311 4.320 0.000 0.000 0.226 2 K C 1.911 178.512 176.600 0.002 0.000 1.039 2 K CA 1.985 58.273 56.287 0.002 0.000 1.022 2 K CB -0.308 32.193 32.500 0.002 0.000 0.746 2 K HN 0.405 nan 8.250 nan 0.000 0.445 3 A N 1.570 124.391 122.820 0.002 0.000 2.067 3 A HA -0.126 4.194 4.320 0.000 0.000 0.217 3 A C 2.047 179.632 177.584 0.001 0.000 1.156 3 A CA 1.281 53.318 52.037 0.001 0.000 0.683 3 A CB -0.405 18.595 19.000 0.001 0.000 0.808 3 A HN 0.406 nan 8.150 nan 0.000 0.455 4 K N 0.088 120.489 120.400 0.001 0.000 2.127 4 K HA -0.240 4.080 4.320 0.000 0.000 0.208 4 K C 1.324 177.924 176.600 0.001 0.000 1.047 4 K CA 1.816 58.104 56.287 0.001 0.000 0.927 4 K CB -0.120 32.380 32.500 0.001 0.000 0.716 4 K HN 0.352 nan 8.250 nan 0.000 0.450 5 E N 0.598 120.798 120.200 0.001 0.000 2.208 5 E HA -0.057 4.293 4.350 0.000 0.000 0.193 5 E C 0.664 177.264 176.600 0.000 0.000 0.988 5 E CA 0.272 56.672 56.400 0.000 0.000 0.828 5 E CB -0.074 29.627 29.700 0.001 0.000 0.763 5 E HN 0.247 nan 8.360 nan 0.000 0.478 6 L N 1.130 122.353 121.223 0.001 0.000 2.461 6 L HA 0.059 4.399 4.340 0.000 0.000 0.272 6 L C 1.588 178.458 176.870 0.000 0.000 1.197 6 L CA 0.709 55.550 54.840 0.001 0.000 0.836 6 L CB 0.228 42.288 42.059 0.001 0.000 1.105 6 L HN 0.269 nan 8.230 nan 0.000 0.477 7 R N 0.647 121.147 120.500 0.000 0.000 3.606 7 R HA -0.181 4.159 4.340 0.000 0.000 0.439 7 R C 1.059 177.359 176.300 -0.000 0.000 0.585 7 R CA 1.363 57.463 56.100 0.000 0.000 1.521 7 R CB -0.781 29.519 30.300 0.000 0.000 2.112 7 R HN 0.715 nan 8.270 nan 0.000 0.375 8 E N 1.750 121.950 120.200 -0.000 0.000 2.331 8 E HA -0.080 4.270 4.350 0.000 0.000 0.199 8 E C 0.242 176.842 176.600 -0.001 0.000 1.008 8 E CA 1.427 57.827 56.400 -0.000 0.000 0.843 8 E CB -0.184 29.516 29.700 -0.000 0.000 0.761 8 E HN 0.394 nan 8.360 nan 0.000 0.507 9 K N -0.957 119.443 120.400 -0.001 0.000 7.163 9 K HA -0.188 4.132 4.320 0.000 0.000 0.574 9 K C 1.133 177.733 176.600 -0.001 0.000 2.584 9 K CA 0.754 57.040 56.287 -0.001 0.000 2.032 9 K CB -0.823 31.677 32.500 -0.001 0.000 2.177 9 K HN 0.150 nan 8.250 nan 0.000 0.203 10 S N 0.146 115.845 115.700 -0.001 0.000 2.378 10 S HA -0.304 4.166 4.470 0.000 0.000 0.229 10 S C 1.820 176.419 174.600 -0.002 0.000 1.052 10 S CA 1.943 60.142 58.200 -0.001 0.000 1.084 10 S CB -0.777 62.422 63.200 -0.001 0.000 0.950 10 S HN 0.464 nan 8.310 nan 0.000 0.440 11 V N 2.431 122.344 119.914 -0.002 0.000 2.250 11 V HA -0.273 3.847 4.120 0.000 0.000 0.253 11 V C 2.492 178.585 176.094 -0.002 0.000 1.065 11 V CA 2.451 64.749 62.300 -0.002 0.000 1.039 11 V CB -1.200 30.622 31.823 -0.002 0.000 0.647 11 V HN 0.474 nan 8.190 nan 0.000 0.446 12 E N -0.681 119.518 120.200 -0.002 0.000 2.371 12 E HA -0.058 4.292 4.350 0.000 0.000 0.194 12 E C 2.213 178.811 176.600 -0.002 0.000 1.012 12 E CA 0.283 56.681 56.400 -0.002 0.000 0.860 12 E CB -0.125 29.574 29.700 -0.002 0.000 0.811 12 E HN 0.561 nan 8.360 nan 0.000 0.502 13 E N 0.479 120.678 120.200 -0.002 0.000 2.046 13 E HA -0.117 4.233 4.350 0.000 0.000 0.190 13 E C 1.996 178.595 176.600 -0.002 0.000 0.982 13 E CA 0.546 56.945 56.400 -0.001 0.000 0.800 13 E CB -0.181 29.519 29.700 -0.001 0.000 0.756 13 E HN 0.199 nan 8.360 nan 0.000 0.449 14 L N 1.824 123.046 121.223 -0.002 0.000 1.997 14 L HA -0.266 4.074 4.340 0.000 0.000 0.216 14 L C 2.005 178.873 176.870 -0.003 0.000 1.074 14 L CA 2.436 57.274 54.840 -0.003 0.000 0.763 14 L CB -1.886 40.171 42.059 -0.004 0.000 0.890 14 L HN 0.264 nan 8.230 nan 0.000 0.434 15 N N -1.726 116.971 118.700 -0.004 0.000 2.223 15 N HA -0.151 4.589 4.740 0.000 0.000 0.185 15 N C 1.502 177.010 175.510 -0.004 0.000 1.016 15 N CA 1.497 54.544 53.050 -0.005 0.000 0.863 15 N CB -0.687 37.797 38.487 -0.005 0.000 0.983 15 N HN 0.215 nan 8.380 nan 0.000 0.429 16 T N 1.259 115.811 114.554 -0.002 0.000 2.545 16 T HA -0.219 4.131 4.350 0.000 0.000 0.261 16 T C 1.686 176.385 174.700 -0.000 0.000 1.097 16 T CA 2.067 64.167 62.100 -0.001 0.000 1.189 16 T CB -0.531 68.336 68.868 -0.001 0.000 0.863 16 T HN 0.629 nan 8.240 nan 0.000 0.405 17 E N 1.834 122.034 120.200 0.000 0.000 2.160 17 E HA -0.091 4.259 4.350 0.000 0.000 0.195 17 E C 2.071 178.673 176.600 0.003 0.000 0.991 17 E CA 0.694 57.096 56.400 0.002 0.000 0.810 17 E CB -0.833 28.869 29.700 0.003 0.000 0.742 17 E HN 0.229 nan 8.360 nan 0.000 0.466 18 L N 0.247 121.470 121.223 0.000 0.000 1.990 18 L HA -0.174 4.166 4.340 0.000 0.000 0.213 18 L C 2.141 179.011 176.870 -0.000 0.000 1.072 18 L CA 1.769 56.607 54.840 -0.002 0.000 0.755 18 L CB -0.860 41.195 42.059 -0.007 0.000 0.889 18 L HN 0.288 nan 8.230 nan 0.000 0.432 19 L N 0.021 121.244 121.223 -0.000 0.000 2.042 19 L HA -0.245 4.095 4.340 0.000 0.000 0.210 19 L C 2.295 179.171 176.870 0.010 0.000 1.076 19 L CA 1.796 56.637 54.840 0.002 0.000 0.749 19 L CB -0.972 41.088 42.059 0.001 0.000 0.893 19 L HN 0.414 nan 8.230 nan 0.000 0.432 20 N N -0.462 118.243 118.700 0.009 0.000 2.007 20 N HA -0.233 4.507 4.740 0.000 0.000 0.197 20 N C 1.696 177.222 175.510 0.026 0.000 1.050 20 N CA 1.695 54.752 53.050 0.013 0.000 0.856 20 N CB -0.408 38.084 38.487 0.008 0.000 1.050 20 N HN 0.226 nan 8.380 nan 0.000 0.423 21 L N 0.904 122.144 121.223 0.028 0.000 1.961 21 L HA -0.015 4.325 4.340 0.000 0.000 0.209 21 L C 0.987 177.897 176.870 0.066 0.000 1.075 21 L CA 0.339 55.208 54.840 0.048 0.000 0.749 21 L CB -1.056 41.025 42.059 0.036 0.000 0.890 21 L HN 0.167 nan 8.230 nan 0.000 0.433 22 L N 1.629 122.869 121.223 0.028 0.000 2.810 22 L HA -0.126 4.214 4.340 0.000 0.000 0.279 22 L C 0.879 177.764 176.870 0.025 0.000 1.144 22 L CA 0.605 55.444 54.840 -0.003 0.000 0.998 22 L CB -0.354 41.690 42.059 -0.026 0.000 1.342 22 L HN 0.346 nan 8.230 nan 0.000 0.473 23 R N 1.933 122.468 120.500 0.059 0.000 1.384 23 R HA -0.355 3.985 4.340 0.000 0.000 0.053 23 R C 1.590 177.997 176.300 0.179 0.000 0.951 23 R CA 2.158 58.350 56.100 0.153 0.000 1.970 23 R CB -1.460 28.870 30.300 0.050 0.000 0.294 23 R HN 0.824 nan 8.270 nan 0.000 0.723 24 E N 0.697 120.953 120.200 0.094 0.000 2.033 24 E HA -0.238 4.112 4.350 0.000 0.000 0.199 24 E C 2.004 178.644 176.600 0.065 0.000 1.011 24 E CA 2.043 58.481 56.400 0.062 0.000 0.815 24 E CB -0.097 29.622 29.700 0.033 0.000 0.755 24 E HN 0.531 nan 8.360 nan 0.000 0.451 25 Q N -0.576 119.270 119.800 0.077 0.000 2.137 25 Q HA -0.137 4.203 4.340 0.000 0.000 0.198 25 Q C 2.059 178.108 176.000 0.081 0.000 0.960 25 Q CA 0.844 56.682 55.803 0.058 0.000 0.847 25 Q CB -0.141 28.629 28.738 0.053 0.000 0.915 25 Q HN 0.306 nan 8.270 nan 0.000 0.448 26 F N 1.862 121.807 119.950 -0.008 0.000 2.010 26 F HA -0.261 4.266 4.527 0.000 0.000 0.296 26 F C 1.724 177.520 175.800 -0.006 0.000 1.146 26 F CA 2.306 60.302 58.000 -0.006 0.000 1.181 26 F CB -0.565 38.432 39.000 -0.005 0.000 0.965 26 F HN 0.137 nan 8.300 nan 0.000 0.480 27 N N 0.900 119.697 118.700 0.162 0.000 2.036 27 N HA -0.261 4.479 4.740 0.000 0.000 0.199 27 N C 1.993 177.443 175.510 -0.099 0.000 1.036 27 N CA 1.929 54.985 53.050 0.010 0.000 0.870 27 N CB -0.752 37.810 38.487 0.125 0.000 1.055 27 N HN 0.274 nan 8.380 nan 0.000 0.436 28 L N 0.518 121.716 121.223 -0.042 0.000 2.082 28 L HA -0.319 4.021 4.340 0.000 0.000 0.223 28 L C 2.330 179.145 176.870 -0.092 0.000 1.086 28 L CA 1.810 56.620 54.840 -0.052 0.000 0.793 28 L CB -0.731 41.309 42.059 -0.033 0.000 0.896 28 L HN 0.276 nan 8.230 nan 0.000 0.441 29 R N -0.768 119.643 120.500 -0.147 0.000 2.113 29 R HA -0.202 4.138 4.340 0.000 0.000 0.231 29 R C 2.361 178.555 176.300 -0.176 0.000 1.129 29 R CA 1.957 57.956 56.100 -0.169 0.000 0.915 29 R CB -0.327 29.828 30.300 -0.243 0.000 0.837 29 R HN 0.288 nan 8.270 nan 0.000 0.430 30 M N 0.024 119.465 119.600 -0.264 0.000 2.106 30 M HA -0.220 4.260 4.480 0.000 0.000 0.259 30 M C 2.140 178.376 176.300 -0.108 0.000 1.068 30 M CA 1.709 56.891 55.300 -0.197 0.000 1.100 30 M CB -1.339 31.121 32.600 -0.234 0.000 1.351 30 M HN 0.260 nan 8.290 nan 0.000 0.404 31 Q N 0.055 119.799 119.800 -0.093 0.000 2.308 31 Q HA -0.082 4.258 4.340 0.000 0.000 0.209 31 Q C 1.861 177.838 176.000 -0.040 0.000 0.985 31 Q CA 1.874 57.648 55.803 -0.049 0.000 0.881 31 Q CB 0.027 28.744 28.738 -0.035 0.000 0.917 31 Q HN 0.632 nan 8.270 nan 0.000 0.443 32 A N -0.943 121.846 122.820 -0.051 0.000 2.085 32 A HA 0.347 4.667 4.320 0.000 0.000 0.208 32 A C 1.903 179.464 177.584 -0.038 0.000 1.191 32 A CA 0.578 52.593 52.037 -0.036 0.000 0.799 32 A CB -0.060 18.919 19.000 -0.035 0.000 0.877 32 A HN 0.371 nan 8.150 nan 0.000 0.473 33 A N -0.331 122.456 122.820 -0.055 0.000 2.167 33 A HA 0.191 4.511 4.320 0.000 0.000 0.214 33 A C 1.492 179.054 177.584 -0.038 0.000 1.151 33 A CA 1.385 53.392 52.037 -0.050 0.000 0.735 33 A CB -0.236 18.723 19.000 -0.068 0.000 0.802 33 A HN 0.329 nan 8.150 nan 0.000 0.467 34 S N -1.094 114.585 115.700 -0.036 0.000 2.664 34 S HA 0.471 4.941 4.470 0.000 0.000 0.245 34 S C 1.154 175.744 174.600 -0.017 0.000 1.019 34 S CA 0.297 58.482 58.200 -0.025 0.000 0.996 34 S CB 0.141 63.326 63.200 -0.024 0.000 0.878 34 S HN 1.364 nan 8.310 nan 0.000 0.493 35 G N 2.386 111.176 108.800 -0.017 0.000 2.779 35 G HA2 -0.436 3.524 3.960 0.000 0.000 0.284 35 G HA3 -0.436 3.524 3.960 0.000 0.000 0.284 35 G C 0.336 175.231 174.900 -0.009 0.000 1.326 35 G CA 0.538 45.631 45.100 -0.011 0.000 0.983 35 G HN 0.464 nan 8.290 nan 0.000 0.555 36 Q N -0.526 119.271 119.800 -0.005 0.000 2.574 36 Q HA -0.301 4.039 4.340 0.000 0.000 0.457 36 Q C 1.453 177.454 176.000 0.002 0.000 0.517 36 Q CA 1.915 57.718 55.803 -0.002 0.000 1.000 36 Q CB -1.216 27.520 28.738 -0.004 0.000 2.040 36 Q HN 1.724 nan 8.270 nan 0.000 1.057 37 L N 2.931 124.155 121.223 0.001 0.000 2.927 37 L HA -0.208 4.132 4.340 0.000 0.000 0.292 37 L C 0.578 177.459 176.870 0.017 0.000 1.088 37 L CA 0.804 55.648 54.840 0.008 0.000 0.969 37 L CB 0.019 42.076 42.059 -0.003 0.000 1.399 37 L HN 0.434 nan 8.230 nan 0.000 0.458 38 Q N 4.190 124.007 119.800 0.030 0.000 2.182 38 Q HA 0.192 4.532 4.340 0.000 0.000 0.270 38 Q C -0.739 175.303 176.000 0.070 0.000 0.861 38 Q CA -0.299 55.524 55.803 0.035 0.000 1.098 38 Q CB 0.582 29.333 28.738 0.021 0.000 1.188 38 Q HN 0.681 nan 8.270 nan 0.000 0.464 39 Q N 1.455 121.318 119.800 0.103 0.000 2.849 39 Q HA 0.180 4.520 4.340 0.000 0.000 0.289 39 Q C 0.568 176.700 176.000 0.220 0.000 1.012 39 Q CA -0.003 55.941 55.803 0.234 0.000 0.899 39 Q CB 1.581 30.414 28.738 0.158 0.000 1.235 39 Q HN 0.412 nan 8.270 nan 0.000 0.457 40 S N 0.566 116.397 115.700 0.218 0.000 2.348 40 S HA -0.274 4.196 4.470 0.000 0.000 0.221 40 S C 1.735 176.429 174.600 0.157 0.000 1.033 40 S CA 1.790 60.070 58.200 0.133 0.000 1.010 40 S CB -0.920 62.331 63.200 0.085 0.000 0.891 40 S HN 0.844 nan 8.310 nan 0.000 0.442 41 H N 1.000 120.068 119.070 -0.004 0.000 2.472 41 H HA -0.089 4.467 4.556 0.000 0.000 0.296 41 H C 1.855 177.183 175.328 -0.001 0.000 1.120 41 H CA 1.124 57.171 56.048 -0.002 0.000 1.250 41 H CB -0.476 29.285 29.762 -0.002 0.000 1.366 41 H HN 0.273 nan 8.280 nan 0.000 0.524 42 L N 0.831 121.825 121.223 -0.380 0.000 1.976 42 L HA -0.132 4.208 4.340 0.000 0.000 0.209 42 L C 2.705 179.500 176.870 -0.125 0.000 1.071 42 L CA 1.465 56.109 54.840 -0.326 0.000 0.746 42 L CB -0.754 41.147 42.059 -0.264 0.000 0.890 42 L HN 0.349 nan 8.230 nan 0.000 0.432 43 L N -1.004 120.181 121.223 -0.064 0.000 2.081 43 L HA -0.273 4.067 4.340 0.000 0.000 0.212 43 L C 2.589 179.447 176.870 -0.020 0.000 1.080 43 L CA 1.080 55.901 54.840 -0.032 0.000 0.754 43 L CB -0.580 41.470 42.059 -0.016 0.000 0.893 43 L HN 0.234 nan 8.230 nan 0.000 0.433 44 K N 0.470 120.866 120.400 -0.007 0.000 1.977 44 K HA -0.150 4.170 4.320 0.000 0.000 0.218 44 K C 1.206 177.802 176.600 -0.007 0.000 1.051 44 K CA 1.424 57.716 56.287 0.007 0.000 0.953 44 K CB -0.349 32.173 32.500 0.037 0.000 0.727 44 K HN 0.303 nan 8.250 nan 0.000 0.445 45 Q N -1.002 118.784 119.800 -0.023 0.000 2.677 45 Q HA 0.113 4.453 4.340 0.000 0.000 0.187 45 Q C 1.118 177.099 176.000 -0.031 0.000 1.146 45 Q CA 0.511 56.297 55.803 -0.028 0.000 1.224 45 Q CB 0.300 29.009 28.738 -0.048 0.000 1.268 45 Q HN 0.056 nan 8.270 nan 0.000 0.674 46 V N -1.735 118.162 119.914 -0.028 0.000 0.456 46 V HA -0.459 3.661 4.120 0.000 0.000 0.092 46 V C 1.841 177.930 176.094 -0.009 0.000 2.503 46 V CA 2.512 64.800 62.300 -0.020 0.000 3.694 46 V CB -1.241 30.567 31.823 -0.026 0.000 0.970 46 V HN 0.737 nan 8.190 nan 0.000 1.019 47 R N -0.275 120.220 120.500 -0.008 0.000 2.070 47 R HA -0.127 4.213 4.340 0.000 0.000 0.232 47 R C 2.290 178.590 176.300 -0.000 0.000 1.138 47 R CA 2.308 58.407 56.100 -0.002 0.000 0.936 47 R CB -0.315 29.984 30.300 -0.001 0.000 0.839 47 R HN 0.614 nan 8.270 nan 0.000 0.429 48 R N 0.426 120.925 120.500 -0.001 0.000 2.127 48 R HA -0.149 4.191 4.340 0.000 0.000 0.238 48 R C 1.852 178.152 176.300 -0.000 0.000 1.134 48 R CA 1.759 57.859 56.100 0.000 0.000 0.975 48 R CB -0.349 29.952 30.300 0.001 0.000 0.865 48 R HN 0.287 nan 8.270 nan 0.000 0.447 49 D N -0.370 120.028 120.400 -0.003 0.000 2.087 49 D HA -0.155 4.485 4.640 0.000 0.000 0.192 49 D C 1.735 178.035 176.300 -0.000 0.000 0.993 49 D CA 1.459 55.458 54.000 -0.003 0.000 0.828 49 D CB 0.044 40.840 40.800 -0.006 0.000 0.968 49 D HN -0.079 nan 8.370 nan 0.000 0.448 50 V N 0.804 120.718 119.914 0.001 0.000 2.380 50 V HA -0.311 3.809 4.120 0.000 0.000 0.251 50 V C 2.319 178.415 176.094 0.003 0.000 1.063 50 V CA 1.866 64.168 62.300 0.003 0.000 1.055 50 V CB -0.914 30.913 31.823 0.006 0.000 0.657 50 V HN 0.298 nan 8.190 nan 0.000 0.455 51 A N -0.151 122.671 122.820 0.003 0.000 1.842 51 A HA -0.294 4.026 4.320 0.000 0.000 0.217 51 A C 2.354 179.939 177.584 0.002 0.000 1.206 51 A CA 2.310 54.348 52.037 0.003 0.000 0.630 51 A CB -0.715 18.287 19.000 0.003 0.000 0.839 51 A HN 0.462 nan 8.150 nan 0.000 0.447 52 R N -0.860 119.641 120.500 0.002 0.000 2.136 52 R HA -0.192 4.148 4.340 0.000 0.000 0.242 52 R C 2.115 178.416 176.300 0.001 0.000 1.131 52 R CA 2.077 58.178 56.100 0.002 0.000 0.937 52 R CB -0.871 29.430 30.300 0.001 0.000 0.863 52 R HN 0.431 nan 8.270 nan 0.000 0.435 53 V N 1.202 121.116 119.914 0.001 0.000 2.252 53 V HA -0.303 3.817 4.120 0.000 0.000 0.249 53 V C 2.169 178.264 176.094 0.001 0.000 1.056 53 V CA 1.966 64.267 62.300 0.001 0.000 1.022 53 V CB -0.493 31.331 31.823 0.001 0.000 0.641 53 V HN 0.365 nan 8.190 nan 0.000 0.445 54 K N -0.216 120.185 120.400 0.002 0.000 2.209 54 K HA -0.135 4.185 4.320 0.000 0.000 0.204 54 K C 2.217 178.818 176.600 0.002 0.000 1.048 54 K CA 1.745 58.034 56.287 0.002 0.000 0.940 54 K CB -0.408 32.094 32.500 0.003 0.000 0.729 54 K HN 0.564 nan 8.250 nan 0.000 0.451 55 T N 1.857 116.412 114.554 0.002 0.000 2.643 55 T HA -0.101 4.249 4.350 0.000 0.000 0.264 55 T C 1.144 175.845 174.700 0.001 0.000 1.045 55 T CA 0.715 62.816 62.100 0.002 0.000 1.155 55 T CB -0.054 68.815 68.868 0.002 0.000 0.863 55 T HN -0.056 nan 8.240 nan 0.000 0.420 56 L N 1.145 122.369 121.223 0.001 0.000 2.425 56 L HA 0.168 4.508 4.340 0.000 0.000 0.225 56 L C 1.561 178.432 176.870 0.001 0.000 1.222 56 L CA 0.254 55.095 54.840 0.001 0.000 0.832 56 L CB -0.355 41.705 42.059 0.001 0.000 1.238 56 L HN 0.343 nan 8.230 nan 0.000 0.533 57 L N -0.434 120.789 121.223 0.000 0.000 5.259 57 L HA -0.355 3.985 4.340 0.000 0.000 0.412 57 L C 1.501 178.372 176.870 0.000 0.000 0.876 57 L CA 2.061 56.901 54.840 0.000 0.000 1.762 57 L CB -1.155 40.904 42.059 0.000 0.000 1.441 57 L HN 0.945 nan 8.230 nan 0.000 0.615 58 N N 0.169 118.870 118.700 0.001 0.000 2.272 58 N HA -0.093 4.647 4.740 0.000 0.000 0.195 58 N C 1.387 176.897 175.510 0.001 0.000 1.048 58 N CA 1.386 54.436 53.050 0.001 0.000 0.912 58 N CB -0.101 38.386 38.487 0.001 0.000 1.096 58 N HN 0.642 nan 8.380 nan 0.000 0.471 59 E N 1.851 122.052 120.200 0.001 0.000 2.187 59 E HA -0.192 4.158 4.350 0.000 0.000 0.199 59 E C 1.689 178.289 176.600 0.001 0.000 1.004 59 E CA 1.169 57.569 56.400 0.001 0.000 0.813 59 E CB -0.486 29.215 29.700 0.001 0.000 0.736 59 E HN 0.304 nan 8.360 nan 0.000 0.468 60 K N 0.961 121.361 120.400 0.000 0.000 2.059 60 K HA -0.066 4.254 4.320 0.000 0.000 0.212 60 K C 0.934 177.534 176.600 0.000 0.000 1.050 60 K CA 1.250 57.537 56.287 0.000 0.000 0.927 60 K CB -0.850 31.650 32.500 0.000 0.000 0.714 60 K HN 0.314 nan 8.250 nan 0.000 0.447 61 A N 1.055 123.875 122.820 0.000 0.000 2.509 61 A HA 0.232 4.552 4.320 0.000 0.000 0.282 61 A C 0.808 178.392 177.584 0.000 0.000 1.159 61 A CA 1.122 53.159 52.037 0.000 0.000 0.863 61 A CB -0.821 18.179 19.000 0.000 0.000 1.029 61 A HN 0.465 nan 8.150 nan 0.000 0.542 62 G N 0.404 109.204 108.800 -0.000 0.000 4.820 62 G HA2 0.553 4.513 3.960 0.000 0.000 0.223 62 G HA3 0.553 4.513 3.960 0.000 0.000 0.223 62 G C -0.122 174.778 174.900 -0.000 0.000 1.029 62 G CA 0.451 45.551 45.100 0.000 0.000 1.144 62 G HN 1.513 nan 8.290 nan 0.000 0.618 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