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 1kq1_1_T DATA FIRST_RESID 6 DATA SEQUENCE NIQDKALENF KANQTEVTVF FLNGFQMKGV IEEYDKYVVS LNSQGKQHLI DATA SEQUENCE YKHAISTYTV E 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.468 175.510 -0.069 0.000 1.280 6 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 6 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 7 I N 1.792 122.322 120.570 -0.067 0.000 2.145 7 I HA -0.351 3.818 4.170 -0.001 0.000 0.244 7 I C 2.435 178.471 176.117 -0.136 0.000 1.075 7 I CA 1.531 62.778 61.300 -0.088 0.000 1.332 7 I CB -0.013 37.951 38.000 -0.060 0.000 1.033 7 I HN 0.656 nan 8.210 nan 0.000 0.410 8 Q N 0.657 120.387 119.800 -0.117 0.000 2.061 8 Q HA -0.261 4.079 4.340 -0.001 0.000 0.204 8 Q C 1.804 177.647 176.000 -0.262 0.000 0.984 8 Q CA 2.050 57.755 55.803 -0.164 0.000 0.846 8 Q CB 0.030 28.716 28.738 -0.087 0.000 0.902 8 Q HN 0.458 nan 8.270 nan 0.000 0.421 9 D N 0.174 120.466 120.400 -0.180 0.000 2.117 9 D HA -0.123 4.516 4.640 -0.001 0.000 0.198 9 D C 1.790 177.962 176.300 -0.213 0.000 0.982 9 D CA 1.120 55.019 54.000 -0.168 0.000 0.828 9 D CB -0.015 40.759 40.800 -0.043 0.000 0.967 9 D HN 0.267 nan 8.370 nan 0.000 0.464 10 K N 0.675 120.961 120.400 -0.190 0.000 2.057 10 K HA -0.061 4.259 4.320 -0.001 0.000 0.207 10 K C 2.114 178.508 176.600 -0.343 0.000 1.049 10 K CA 1.163 57.330 56.287 -0.200 0.000 0.931 10 K CB -0.052 32.358 32.500 -0.151 0.000 0.714 10 K HN 0.028 nan 8.250 nan 0.000 0.440 11 A N 1.613 124.148 122.820 -0.475 0.000 1.872 11 A HA -0.078 4.242 4.320 -0.001 0.000 0.214 11 A C 2.171 179.000 177.584 -1.258 0.000 1.187 11 A CA 1.030 52.545 52.037 -0.870 0.000 0.614 11 A CB -0.592 17.938 19.000 -0.784 0.000 0.826 11 A HN 0.128 nan 8.150 nan 0.000 0.442 12 L N -0.804 119.863 121.223 -0.926 0.000 2.083 12 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 12 L C 2.653 179.210 176.870 -0.522 0.000 1.083 12 L CA 1.684 56.009 54.840 -0.859 0.000 0.752 12 L CB -0.445 40.848 42.059 -1.278 0.000 0.899 12 L HN 0.472 nan 8.230 nan 0.000 0.433 13 E N 0.762 120.756 120.200 -0.343 0.000 2.051 13 E HA -0.257 4.093 4.350 -0.001 0.000 0.192 13 E C 1.962 178.523 176.600 -0.064 0.000 0.991 13 E CA 1.516 57.915 56.400 -0.002 0.000 0.799 13 E CB -0.224 29.481 29.700 0.008 0.000 0.748 13 E HN 0.308 nan 8.360 nan 0.000 0.449 14 N N -0.643 117.927 118.700 -0.216 0.000 2.120 14 N HA -0.151 4.589 4.740 -0.001 0.000 0.188 14 N C 1.600 177.096 175.510 -0.023 0.000 1.024 14 N CA 1.266 54.221 53.050 -0.157 0.000 0.852 14 N CB -0.209 38.128 38.487 -0.250 0.000 1.003 14 N HN 0.142 nan 8.380 nan 0.000 0.424 15 F N 1.848 121.748 119.950 -0.084 0.000 2.171 15 F HA -0.019 4.507 4.527 -0.001 0.000 0.300 15 F C 2.584 178.373 175.800 -0.018 0.000 1.090 15 F CA 0.682 58.641 58.000 -0.069 0.000 1.293 15 F CB -0.948 37.975 39.000 -0.127 0.000 1.013 15 F HN 0.090 nan 8.300 nan 0.000 0.486 16 K N 0.525 121.041 120.400 0.193 0.000 1.973 16 K HA -0.127 4.192 4.320 -0.001 0.000 0.212 16 K C 2.358 179.027 176.600 0.115 0.000 1.047 16 K CA 1.355 57.746 56.287 0.173 0.000 0.937 16 K CB -0.464 32.181 32.500 0.242 0.000 0.721 16 K HN 0.115 nan 8.250 nan 0.000 0.440 17 A N 1.759 124.632 122.820 0.089 0.000 1.927 17 A HA -0.195 4.125 4.320 -0.001 0.000 0.220 17 A C 1.625 179.242 177.584 0.055 0.000 1.185 17 A CA 2.016 54.088 52.037 0.058 0.000 0.639 17 A CB -0.594 18.428 19.000 0.038 0.000 0.820 17 A HN 0.477 nan 8.150 nan 0.000 0.451 18 N N -0.379 118.363 118.700 0.070 0.000 2.398 18 N HA -0.002 4.738 4.740 -0.001 0.000 0.188 18 N C -0.302 175.247 175.510 0.065 0.000 1.122 18 N CA 0.364 53.453 53.050 0.064 0.000 0.866 18 N CB 0.165 38.697 38.487 0.076 0.000 0.970 18 N HN 0.355 nan 8.380 nan 0.000 0.462 19 Q N 0.144 119.988 119.800 0.074 0.000 2.435 19 Q HA -0.141 4.198 4.340 -0.001 0.000 0.286 19 Q C -0.576 175.451 176.000 0.043 0.000 1.229 19 Q CA 0.740 56.579 55.803 0.060 0.000 0.884 19 Q CB -2.492 26.271 28.738 0.042 0.000 1.245 19 Q HN 0.305 nan 8.270 nan 0.000 0.488 20 T N 1.107 115.694 114.554 0.055 0.000 2.926 20 T HA 0.073 4.423 4.350 -0.001 0.000 0.307 20 T C 0.709 175.369 174.700 -0.066 0.000 1.059 20 T CA -0.302 61.798 62.100 0.000 0.000 1.122 20 T CB 0.728 69.603 68.868 0.012 0.000 0.972 20 T HN 0.015 nan 8.240 nan 0.000 0.545 21 E N 2.217 122.369 120.200 -0.080 0.000 1.865 21 E HA 0.196 4.546 4.350 -0.001 0.000 0.269 21 E C -0.345 176.160 176.600 -0.158 0.000 1.177 21 E CA -0.109 56.238 56.400 -0.089 0.000 0.932 21 E CB 0.652 30.316 29.700 -0.059 0.000 1.066 21 E HN 0.351 nan 8.360 nan 0.000 0.405 22 V N 3.388 123.184 119.914 -0.197 0.000 2.481 22 V HA 0.296 4.416 4.120 -0.001 0.000 0.286 22 V C -0.211 175.797 176.094 -0.143 0.000 1.042 22 V CA -0.233 61.910 62.300 -0.262 0.000 0.928 22 V CB 1.804 33.381 31.823 -0.411 0.000 0.986 22 V HN 0.447 nan 8.190 nan 0.000 0.462 23 T N 6.546 121.037 114.554 -0.107 0.000 2.749 23 T HA 0.482 4.831 4.350 -0.001 0.000 0.287 23 T C -0.372 174.276 174.700 -0.087 0.000 0.970 23 T CA -0.179 61.850 62.100 -0.118 0.000 0.980 23 T CB 1.135 69.958 68.868 -0.074 0.000 0.924 23 T HN 0.576 nan 8.240 nan 0.000 0.456 24 V N 5.006 124.778 119.914 -0.237 0.000 2.394 24 V HA 0.463 4.583 4.120 -0.001 0.000 0.282 24 V C -0.462 175.330 176.094 -0.504 0.000 1.031 24 V CA -0.728 61.368 62.300 -0.341 0.000 0.881 24 V CB 0.556 32.110 31.823 -0.448 0.000 0.982 24 V HN 0.767 nan 8.190 nan 0.000 0.451 25 F N 4.196 123.882 119.950 -0.440 0.000 2.421 25 F HA 0.628 5.155 4.527 -0.000 0.000 0.337 25 F C 0.094 175.648 175.800 -0.410 0.000 1.105 25 F CA -0.357 57.467 58.000 -0.293 0.000 1.049 25 F CB 1.314 40.211 39.000 -0.172 0.000 1.139 25 F HN 0.315 nan 8.300 nan 0.000 0.479 26 F N 2.289 122.291 119.950 0.086 0.000 2.411 26 F HA 0.313 4.840 4.527 -0.001 0.000 0.324 26 F C 1.303 177.169 175.800 0.110 0.000 1.086 26 F CA -0.666 57.386 58.000 0.087 0.000 1.028 26 F CB 0.614 39.684 39.000 0.116 0.000 1.284 26 F HN 0.330 nan 8.300 nan 0.000 0.501 27 L N 1.100 122.497 121.223 0.291 0.000 2.127 27 L HA -0.247 4.092 4.340 -0.001 0.000 0.211 27 L C 2.035 179.014 176.870 0.181 0.000 1.089 27 L CA 1.320 56.273 54.840 0.190 0.000 0.757 27 L CB -0.566 41.592 42.059 0.165 0.000 0.899 27 L HN 0.684 nan 8.230 nan 0.000 0.434 28 N N 0.168 118.998 118.700 0.218 0.000 2.461 28 N HA -0.040 4.700 4.740 -0.001 0.000 0.188 28 N C 1.295 176.923 175.510 0.197 0.000 1.134 28 N CA 1.054 54.204 53.050 0.166 0.000 0.878 28 N CB 0.493 39.051 38.487 0.120 0.000 0.972 28 N HN 0.326 nan 8.380 nan 0.000 0.456 29 G N -0.219 108.738 108.800 0.261 0.000 2.213 29 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.236 29 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.236 29 G C -0.173 174.915 174.900 0.314 0.000 0.991 29 G CA 0.037 45.302 45.100 0.275 0.000 0.629 29 G HN 0.458 nan 8.290 nan 0.000 0.517 30 F N 2.866 122.910 119.950 0.156 0.000 2.496 30 F HA 0.541 5.068 4.527 -0.001 0.000 0.344 30 F C 0.821 176.661 175.800 0.067 0.000 1.155 30 F CA 0.476 58.520 58.000 0.074 0.000 1.302 30 F CB 0.611 39.598 39.000 -0.022 0.000 1.159 30 F HN 0.446 nan 8.300 nan 0.000 0.595 31 Q N 6.306 125.476 119.800 -1.050 0.000 2.394 31 Q HA 0.545 4.885 4.340 -0.001 0.000 0.273 31 Q C -1.566 173.768 176.000 -1.111 0.000 1.089 31 Q CA -1.166 53.983 55.803 -1.091 0.000 0.812 31 Q CB 2.867 30.754 28.738 -1.418 0.000 1.353 31 Q HN 0.848 nan 8.270 nan 0.000 0.438 32 M N 2.146 121.355 119.600 -0.652 0.000 2.224 32 M HA 0.387 4.867 4.480 -0.001 0.000 0.281 32 M C -1.887 174.228 176.300 -0.308 0.000 1.025 32 M CA -0.511 54.544 55.300 -0.409 0.000 0.954 32 M CB 2.274 34.763 32.600 -0.185 0.000 1.639 32 M HN 0.778 nan 8.290 nan 0.000 0.461 33 K N 3.471 123.729 120.400 -0.238 0.000 2.211 33 K HA 0.768 5.088 4.320 -0.001 0.000 0.275 33 K C -0.604 175.939 176.600 -0.096 0.000 1.024 33 K CA -0.081 56.109 56.287 -0.161 0.000 0.887 33 K CB 1.320 33.742 32.500 -0.131 0.000 1.084 33 K HN 0.916 nan 8.250 nan 0.000 0.463 34 G N 1.457 110.214 108.800 -0.072 0.000 2.634 34 G HA2 0.395 4.355 3.960 -0.001 0.000 0.309 34 G HA3 0.395 4.355 3.960 -0.001 0.000 0.309 34 G C -1.748 173.144 174.900 -0.014 0.000 1.299 34 G CA -0.551 44.537 45.100 -0.020 0.000 0.798 34 G HN 0.405 nan 8.290 nan 0.000 0.490 35 V N 0.664 120.591 119.914 0.023 0.000 2.555 35 V HA 0.467 4.587 4.120 -0.001 0.000 0.302 35 V C -0.205 175.926 176.094 0.062 0.000 1.038 35 V CA -0.602 61.715 62.300 0.027 0.000 0.887 35 V CB 1.730 33.572 31.823 0.031 0.000 0.991 35 V HN 0.562 nan 8.190 nan 0.000 0.434 36 I N 3.903 124.518 120.570 0.075 0.000 2.291 36 I HA 0.260 4.430 4.170 -0.001 0.000 0.292 36 I C 1.180 177.377 176.117 0.134 0.000 1.064 36 I CA 0.051 61.425 61.300 0.122 0.000 1.269 36 I CB 0.880 38.972 38.000 0.153 0.000 1.418 36 I HN 0.767 nan 8.210 nan 0.000 0.485 37 E N 5.390 125.659 120.200 0.115 0.000 2.230 37 E HA -0.033 4.317 4.350 -0.001 0.000 0.192 37 E C 0.076 176.730 176.600 0.089 0.000 0.987 37 E CA 0.598 57.051 56.400 0.089 0.000 0.841 37 E CB 0.474 30.210 29.700 0.059 0.000 0.783 37 E HN 0.738 nan 8.360 nan 0.000 0.481 38 E N -0.953 119.318 120.200 0.119 0.000 2.416 38 E HA 0.397 4.747 4.350 -0.001 0.000 0.280 38 E C -1.277 175.415 176.600 0.153 0.000 1.055 38 E CA -0.987 55.444 56.400 0.052 0.000 0.825 38 E CB 1.184 30.869 29.700 -0.024 0.000 1.312 38 E HN 0.016 nan 8.360 nan 0.000 0.452 39 Y N -0.743 119.575 120.300 0.030 0.000 2.741 39 Y HA 0.681 5.230 4.550 -0.000 0.000 0.339 39 Y C -1.996 173.925 175.900 0.035 0.000 1.226 39 Y CA -0.645 57.478 58.100 0.038 0.000 1.072 39 Y CB 1.017 39.498 38.460 0.035 0.000 1.331 39 Y HN 0.836 nan 8.280 nan 0.000 0.453 40 D N -0.882 119.649 120.400 0.219 0.000 3.057 40 D HA 0.267 4.907 4.640 -0.001 0.000 0.328 40 D C -0.242 176.177 176.300 0.199 0.000 1.317 40 D CA -0.777 53.311 54.000 0.146 0.000 0.973 40 D CB 0.723 41.569 40.800 0.077 0.000 1.424 40 D HN 0.547 nan 8.370 nan 0.000 0.569 41 K N -1.224 119.233 120.400 0.095 0.000 2.362 41 K HA -0.029 4.291 4.320 -0.001 0.000 0.200 41 K C 0.655 177.145 176.600 -0.182 0.000 1.046 41 K CA 1.104 57.346 56.287 -0.076 0.000 0.952 41 K CB -0.048 32.317 32.500 -0.225 0.000 0.753 41 K HN 0.359 nan 8.250 nan 0.000 0.466 42 Y N -0.826 119.560 120.300 0.143 0.000 2.526 42 Y HA 0.050 4.600 4.550 -0.000 0.000 0.265 42 Y C 0.710 176.709 175.900 0.164 0.000 1.092 42 Y CA -0.604 57.600 58.100 0.174 0.000 1.277 42 Y CB 0.962 39.541 38.460 0.199 0.000 1.228 42 Y HN -0.218 nan 8.280 nan 0.000 0.507 43 V N -2.548 117.522 119.914 0.260 0.000 3.130 43 V HA 0.864 4.984 4.120 -0.001 0.000 0.310 43 V C -1.026 175.162 176.094 0.157 0.000 1.158 43 V CA -1.319 61.056 62.300 0.123 0.000 1.029 43 V CB 2.199 34.014 31.823 -0.014 0.000 1.057 43 V HN -0.339 nan 8.190 nan 0.000 0.436 44 V N 1.196 121.184 119.914 0.123 0.000 2.686 44 V HA 0.611 4.730 4.120 -0.001 0.000 0.306 44 V C -0.151 176.022 176.094 0.132 0.000 1.065 44 V CA -0.156 62.253 62.300 0.181 0.000 0.894 44 V CB 1.895 33.850 31.823 0.220 0.000 1.004 44 V HN 1.116 nan 8.190 nan 0.000 0.424 45 S N 4.753 120.536 115.700 0.138 0.000 2.422 45 S HA 0.753 5.223 4.470 -0.001 0.000 0.308 45 S C -0.842 173.838 174.600 0.133 0.000 1.097 45 S CA -0.302 57.964 58.200 0.110 0.000 1.099 45 S CB 0.579 63.823 63.200 0.074 0.000 0.976 45 S HN 0.552 nan 8.310 nan 0.000 0.471 46 L N 5.105 126.424 121.223 0.160 0.000 2.319 46 L HA 0.713 5.053 4.340 -0.001 0.000 0.267 46 L C -1.166 175.841 176.870 0.230 0.000 1.011 46 L CA -0.398 54.546 54.840 0.172 0.000 0.818 46 L CB 1.998 44.149 42.059 0.153 0.000 1.316 46 L HN 0.585 nan 8.230 nan 0.000 0.432 47 N N 1.623 120.434 118.700 0.186 0.000 2.461 47 N HA 0.449 5.189 4.740 -0.001 0.000 0.284 47 N C -1.664 173.946 175.510 0.167 0.000 1.049 47 N CA -0.407 52.745 53.050 0.170 0.000 0.889 47 N CB 1.898 40.436 38.487 0.085 0.000 1.365 47 N HN 0.453 nan 8.380 nan 0.000 0.499 48 S N 1.499 117.351 115.700 0.253 0.000 2.619 48 S HA 0.163 4.632 4.470 -0.001 0.000 0.280 48 S C -0.508 174.190 174.600 0.163 0.000 1.150 48 S CA -0.607 57.696 58.200 0.172 0.000 0.978 48 S CB 0.325 63.586 63.200 0.102 0.000 1.041 48 S HN 0.596 nan 8.310 nan 0.000 0.485 49 Q N 2.950 122.800 119.800 0.084 0.000 2.423 49 Q HA -0.204 4.135 4.340 -0.001 0.000 0.332 49 Q C 0.767 176.800 176.000 0.055 0.000 1.355 49 Q CA 1.098 56.937 55.803 0.061 0.000 0.947 49 Q CB -2.552 26.220 28.738 0.056 0.000 1.189 49 Q HN 2.005 nan 8.270 nan 0.000 0.418 50 G N -0.413 108.413 108.800 0.043 0.000 2.149 50 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.235 50 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.235 50 G C -0.160 174.738 174.900 -0.004 0.000 1.018 50 G CA 0.458 45.569 45.100 0.019 0.000 0.728 50 G HN 0.531 nan 8.290 nan 0.000 0.508 51 K N -0.966 119.427 120.400 -0.012 0.000 2.477 51 K HA 0.575 4.895 4.320 -0.001 0.000 0.255 51 K C -0.478 175.973 176.600 -0.249 0.000 0.952 51 K CA -0.923 55.278 56.287 -0.145 0.000 0.826 51 K CB 1.922 34.307 32.500 -0.192 0.000 1.331 51 K HN 0.119 nan 8.250 nan 0.000 0.437 52 Q N 1.298 120.899 119.800 -0.332 0.000 2.274 52 Q HA 0.339 4.679 4.340 -0.001 0.000 0.260 52 Q C -1.654 174.063 176.000 -0.473 0.000 0.974 52 Q CA -0.392 55.265 55.803 -0.243 0.000 0.876 52 Q CB 1.105 29.776 28.738 -0.112 0.000 1.297 52 Q HN 0.533 nan 8.270 nan 0.000 0.446 53 H N 2.022 121.113 119.070 0.036 0.000 2.689 53 H HA 0.466 5.022 4.556 -0.000 0.000 0.346 53 H C -1.519 173.827 175.328 0.030 0.000 1.037 53 H CA -0.746 55.328 56.048 0.044 0.000 1.234 53 H CB 1.410 31.225 29.762 0.088 0.000 1.572 53 H HN 0.495 nan 8.280 nan 0.000 0.524 54 L N 4.542 125.817 121.223 0.086 0.000 2.276 54 L HA 0.506 4.846 4.340 -0.001 0.000 0.286 54 L C -1.299 175.549 176.870 -0.037 0.000 1.024 54 L CA -0.179 54.659 54.840 -0.004 0.000 0.826 54 L CB 0.081 42.093 42.059 -0.079 0.000 1.211 54 L HN 0.603 nan 8.230 nan 0.000 0.422 55 I N 5.005 125.569 120.570 -0.010 0.000 2.441 55 I HA 0.285 4.455 4.170 -0.001 0.000 0.295 55 I C -0.902 175.161 176.117 -0.089 0.000 0.994 55 I CA -0.799 60.519 61.300 0.029 0.000 1.144 55 I CB 1.333 39.421 38.000 0.147 0.000 1.314 55 I HN 0.426 nan 8.210 nan 0.000 0.445 56 Y N 5.048 125.333 120.300 -0.026 0.000 2.335 56 Y HA 0.164 4.714 4.550 -0.000 0.000 0.331 56 Y C 1.385 177.179 175.900 -0.177 0.000 1.094 56 Y CA -0.183 57.785 58.100 -0.221 0.000 1.253 56 Y CB 0.883 38.849 38.460 -0.823 0.000 1.203 56 Y HN 0.474 nan 8.280 nan 0.000 0.508 57 K N 1.350 121.819 120.400 0.116 0.000 2.209 57 K HA -0.195 4.124 4.320 -0.001 0.000 0.204 57 K C 1.750 178.425 176.600 0.124 0.000 1.048 57 K CA 1.451 57.803 56.287 0.108 0.000 0.940 57 K CB -0.168 32.424 32.500 0.153 0.000 0.729 57 K HN 0.852 nan 8.250 nan 0.000 0.451 58 H N -1.525 117.672 119.070 0.213 0.000 2.521 58 H HA 0.064 4.619 4.556 -0.000 0.000 0.286 58 H C 1.338 176.743 175.328 0.128 0.000 1.034 58 H CA 0.846 56.975 56.048 0.136 0.000 1.278 58 H CB 0.102 29.923 29.762 0.097 0.000 1.386 58 H HN 0.122 nan 8.280 nan 0.000 0.567 59 A N 1.342 124.330 122.820 0.280 0.000 2.348 59 A HA 0.291 4.610 4.320 -0.001 0.000 0.224 59 A C 0.897 178.588 177.584 0.180 0.000 1.227 59 A CA -0.458 51.775 52.037 0.327 0.000 0.885 59 A CB 0.104 19.360 19.000 0.427 0.000 0.933 59 A HN 0.232 nan 8.150 nan 0.000 0.506 60 I N 1.024 121.593 120.570 -0.002 0.000 2.396 60 I HA 0.120 4.289 4.170 -0.001 0.000 0.292 60 I C 1.540 177.568 176.117 -0.149 0.000 0.999 60 I CA -0.057 61.102 61.300 -0.236 0.000 1.310 60 I CB 1.932 39.688 38.000 -0.408 0.000 1.404 60 I HN 0.339 nan 8.210 nan 0.000 0.496 61 S N 2.836 118.444 115.700 -0.153 0.000 2.452 61 S HA 0.196 4.666 4.470 -0.001 0.000 0.225 61 S C 0.641 175.158 174.600 -0.138 0.000 1.057 61 S CA 0.142 58.293 58.200 -0.081 0.000 0.949 61 S CB 0.344 63.538 63.200 -0.010 0.000 0.836 61 S HN 0.672 nan 8.310 nan 0.000 0.518 62 T N 0.443 114.879 114.554 -0.196 0.000 2.853 62 T HA 0.554 4.904 4.350 -0.001 0.000 0.311 62 T C -2.074 172.488 174.700 -0.230 0.000 1.307 62 T CA -0.585 61.412 62.100 -0.172 0.000 1.019 62 T CB 1.301 70.078 68.868 -0.153 0.000 1.264 62 T HN 0.219 nan 8.240 nan 0.000 0.497 63 Y N 0.764 121.075 120.300 0.019 0.000 2.335 63 Y HA 0.613 5.163 4.550 -0.001 0.000 0.338 63 Y C 0.628 176.527 175.900 -0.001 0.000 0.977 63 Y CA -0.624 57.482 58.100 0.010 0.000 1.114 63 Y CB 1.976 40.470 38.460 0.058 0.000 1.182 63 Y HN 0.522 nan 8.280 nan 0.000 0.463 64 T N 3.851 118.487 114.554 0.136 0.000 2.876 64 T HA 0.665 5.015 4.350 -0.001 0.000 0.289 64 T C -0.942 173.743 174.700 -0.025 0.000 1.014 64 T CA -0.770 61.370 62.100 0.066 0.000 0.986 64 T CB 1.298 70.231 68.868 0.108 0.000 1.021 64 T HN 0.483 nan 8.240 nan 0.000 0.458 65 V N 0.171 120.056 119.914 -0.048 0.000 2.841 65 V HA 0.794 4.913 4.120 -0.001 0.000 0.310 65 V C -0.440 175.636 176.094 -0.030 0.000 1.090 65 V CA -1.197 61.048 62.300 -0.092 0.000 0.930 65 V CB 1.879 33.600 31.823 -0.169 0.000 1.014 65 V HN 0.633 nan 8.190 nan 0.000 0.425 66 E N 0.000 120.184 120.200 -0.027 0.000 2.725 66 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 66 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 66 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440