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 3h1i_1_W DATA FIRST_RESID 4 DATA SEQUENCE ALLRQAYSAL FRRTSTFALT VVLGAVLFER AFDQGADAIF EHLNEGKLWK DATA SEQUENCE HIKHKYEAS 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.572 177.584 -0.020 0.000 1.274 4 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 4 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 5 L N 2.080 123.289 121.223 -0.022 0.000 2.046 5 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 5 L C 2.283 179.119 176.870 -0.056 0.000 1.077 5 L CA 1.641 56.459 54.840 -0.037 0.000 0.747 5 L CB -0.359 41.683 42.059 -0.028 0.000 0.896 5 L HN 0.867 nan 8.230 nan 0.000 0.432 6 L N -0.802 120.399 121.223 -0.037 0.000 2.046 6 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 6 L C 2.845 179.696 176.870 -0.032 0.000 1.077 6 L CA 1.261 56.079 54.840 -0.038 0.000 0.747 6 L CB -0.514 41.539 42.059 -0.008 0.000 0.896 6 L HN 0.247 nan 8.230 nan 0.000 0.432 7 R N -0.167 120.322 120.500 -0.019 0.000 2.064 7 R HA -0.152 4.188 4.340 -0.000 0.000 0.228 7 R C 2.317 178.623 176.300 0.010 0.000 1.144 7 R CA 1.384 57.490 56.100 0.010 0.000 0.932 7 R CB -0.436 29.863 30.300 -0.001 0.000 0.833 7 R HN 0.376 nan 8.270 nan 0.000 0.429 8 Q N 0.005 119.791 119.800 -0.023 0.000 2.197 8 Q HA -0.251 4.088 4.340 -0.000 0.000 0.211 8 Q C 2.053 177.995 176.000 -0.097 0.000 0.993 8 Q CA 2.008 57.786 55.803 -0.043 0.000 0.883 8 Q CB -0.214 28.498 28.738 -0.044 0.000 0.916 8 Q HN 0.395 nan 8.270 nan 0.000 0.418 9 A N 0.100 122.822 122.820 -0.164 0.000 1.832 9 A HA -0.202 4.118 4.320 -0.000 0.000 0.214 9 A C 1.865 179.152 177.584 -0.495 0.000 1.204 9 A CA 1.317 53.127 52.037 -0.378 0.000 0.606 9 A CB -1.149 17.552 19.000 -0.498 0.000 0.849 9 A HN 0.524 nan 8.150 nan 0.000 0.445 10 Y N 0.888 120.905 120.300 -0.471 0.000 2.081 10 Y HA -0.258 4.292 4.550 -0.000 0.000 0.280 10 Y C 2.859 178.697 175.900 -0.105 0.000 1.163 10 Y CA 2.317 60.263 58.100 -0.258 0.000 1.135 10 Y CB -0.516 37.901 38.460 -0.073 0.000 0.970 10 Y HN 0.303 nan 8.280 nan 0.000 0.498 11 S N -0.348 115.394 115.700 0.070 0.000 2.383 11 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 11 S C 2.009 176.555 174.600 -0.090 0.000 1.030 11 S CA 1.465 59.676 58.200 0.019 0.000 1.002 11 S CB -0.725 62.527 63.200 0.086 0.000 0.829 11 S HN 0.659 nan 8.310 nan 0.000 0.467 12 A N -0.439 122.317 122.820 -0.107 0.000 2.115 12 A HA 0.458 4.778 4.320 -0.000 0.000 0.211 12 A C 1.814 179.351 177.584 -0.079 0.000 1.169 12 A CA 0.258 52.245 52.037 -0.084 0.000 0.787 12 A CB -0.026 18.933 19.000 -0.069 0.000 0.858 12 A HN 0.526 nan 8.150 nan 0.000 0.474 13 L N -2.840 118.310 121.223 -0.122 0.000 2.614 13 L HA 0.284 4.624 4.340 -0.000 0.000 0.185 13 L C 2.032 179.044 176.870 0.236 0.000 1.098 13 L CA 0.266 55.115 54.840 0.015 0.000 0.852 13 L CB -0.546 41.511 42.059 -0.004 0.000 1.213 13 L HN 0.327 nan 8.230 nan 0.000 0.491 14 F N 0.630 120.523 119.950 -0.095 0.000 2.502 14 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 14 F C 2.637 178.391 175.800 -0.076 0.000 1.111 14 F CA 0.153 58.194 58.000 0.068 0.000 1.445 14 F CB -0.101 38.957 39.000 0.096 0.000 1.081 14 F HN 0.087 nan 8.300 nan 0.000 0.558 15 R N 1.280 121.648 120.500 -0.219 0.000 2.089 15 R HA -0.011 4.329 4.340 -0.000 0.000 0.222 15 R C 0.926 177.175 176.300 -0.086 0.000 1.151 15 R CA 0.640 56.525 56.100 -0.358 0.000 0.908 15 R CB -0.131 29.882 30.300 -0.479 0.000 0.813 15 R HN -0.064 nan 8.270 nan 0.000 0.440 16 R N 1.764 122.238 120.500 -0.043 0.000 2.457 16 R HA -0.034 4.306 4.340 -0.000 0.000 0.335 16 R C 0.576 176.905 176.300 0.048 0.000 1.003 16 R CA 0.267 56.367 56.100 0.001 0.000 1.003 16 R CB 0.457 30.760 30.300 0.005 0.000 0.950 16 R HN 0.481 nan 8.270 nan 0.000 0.428 17 T N 0.746 115.309 114.554 0.016 0.000 2.896 17 T HA -0.197 4.153 4.350 -0.000 0.000 0.270 17 T C 1.844 176.574 174.700 0.051 0.000 1.104 17 T CA 2.028 64.126 62.100 -0.003 0.000 1.115 17 T CB 0.034 68.856 68.868 -0.076 0.000 0.843 17 T HN 0.642 nan 8.240 nan 0.000 0.523 18 S N 1.344 117.073 115.700 0.049 0.000 2.377 18 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 18 S C 2.357 177.006 174.600 0.081 0.000 1.030 18 S CA 1.252 59.483 58.200 0.051 0.000 0.970 18 S CB -0.923 62.294 63.200 0.028 0.000 0.830 18 S HN 0.693 nan 8.310 nan 0.000 0.473 19 T N -0.756 113.851 114.554 0.089 0.000 2.985 19 T HA 0.032 4.382 4.350 -0.000 0.000 0.266 19 T C 1.471 176.250 174.700 0.132 0.000 1.076 19 T CA 0.558 62.709 62.100 0.085 0.000 1.135 19 T CB -0.840 68.064 68.868 0.059 0.000 0.890 19 T HN 0.246 nan 8.240 nan 0.000 0.480 20 F N 2.868 122.828 119.950 0.018 0.000 2.063 20 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 20 F C 2.613 178.404 175.800 -0.015 0.000 1.109 20 F CA 1.389 59.397 58.000 0.013 0.000 1.212 20 F CB -1.018 37.960 39.000 -0.037 0.000 0.973 20 F HN 0.307 nan 8.300 nan 0.000 0.480 21 A N 1.051 124.044 122.820 0.288 0.000 1.842 21 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 21 A C 2.281 179.895 177.584 0.051 0.000 1.206 21 A CA 2.219 54.352 52.037 0.159 0.000 0.630 21 A CB -1.437 17.628 19.000 0.109 0.000 0.839 21 A HN 0.489 nan 8.150 nan 0.000 0.447 22 L N -0.515 120.734 121.223 0.043 0.000 2.151 22 L HA -0.261 4.079 4.340 -0.000 0.000 0.215 22 L C 2.677 179.545 176.870 -0.004 0.000 1.084 22 L CA 2.048 56.899 54.840 0.019 0.000 0.764 22 L CB -1.807 40.265 42.059 0.022 0.000 0.891 22 L HN 0.450 nan 8.230 nan 0.000 0.435 23 T N -0.114 114.423 114.554 -0.029 0.000 2.701 23 T HA -0.115 4.235 4.350 -0.000 0.000 0.263 23 T C 2.107 176.748 174.700 -0.099 0.000 1.040 23 T CA 1.419 63.479 62.100 -0.066 0.000 1.147 23 T CB -0.363 68.434 68.868 -0.118 0.000 0.865 23 T HN 0.117 nan 8.240 nan 0.000 0.426 24 V N 1.461 121.288 119.914 -0.145 0.000 2.295 24 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 24 V C 2.653 178.714 176.094 -0.056 0.000 1.049 24 V CA 1.351 63.576 62.300 -0.126 0.000 1.024 24 V CB -1.010 30.763 31.823 -0.083 0.000 0.648 24 V HN 0.292 nan 8.190 nan 0.000 0.447 25 V N -0.316 119.584 119.914 -0.023 0.000 2.214 25 V HA -0.259 3.861 4.120 -0.000 0.000 0.244 25 V C 2.413 178.509 176.094 0.004 0.000 1.045 25 V CA 2.025 64.323 62.300 -0.003 0.000 0.993 25 V CB -0.797 31.031 31.823 0.007 0.000 0.633 25 V HN 0.418 nan 8.190 nan 0.000 0.449 26 L N 0.745 121.971 121.223 0.006 0.000 2.103 26 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 26 L C 2.301 179.185 176.870 0.023 0.000 1.080 26 L CA 2.687 57.536 54.840 0.015 0.000 0.764 26 L CB -1.729 40.336 42.059 0.010 0.000 0.890 26 L HN 0.508 nan 8.230 nan 0.000 0.435 27 G N -1.461 107.345 108.800 0.009 0.000 2.404 27 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.214 27 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.214 27 G C 1.724 176.662 174.900 0.063 0.000 1.189 27 G CA 0.970 46.085 45.100 0.025 0.000 0.789 27 G HN 0.557 nan 8.290 nan 0.000 0.533 28 A N 0.358 123.193 122.820 0.025 0.000 1.903 28 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 28 A C 2.623 180.290 177.584 0.140 0.000 1.191 28 A CA 2.318 54.391 52.037 0.060 0.000 0.638 28 A CB -0.972 18.031 19.000 0.006 0.000 0.823 28 A HN 0.343 nan 8.150 nan 0.000 0.451 29 V N 0.228 120.193 119.914 0.085 0.000 2.233 29 V HA -0.371 3.749 4.120 -0.000 0.000 0.252 29 V C 2.606 178.756 176.094 0.093 0.000 1.063 29 V CA 2.427 64.774 62.300 0.078 0.000 1.032 29 V CB -1.018 30.835 31.823 0.050 0.000 0.645 29 V HN 0.616 nan 8.190 nan 0.000 0.446 30 L N -1.335 119.945 121.223 0.095 0.000 1.994 30 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 30 L C 2.417 179.354 176.870 0.111 0.000 1.071 30 L CA 2.073 56.965 54.840 0.086 0.000 0.745 30 L CB -0.868 41.240 42.059 0.081 0.000 0.892 30 L HN 0.334 nan 8.230 nan 0.000 0.431 31 F N 1.119 121.083 119.950 0.022 0.000 2.115 31 F HA -0.320 4.207 4.527 -0.000 0.000 0.300 31 F C 2.582 178.423 175.800 0.069 0.000 1.092 31 F CA 2.181 60.199 58.000 0.029 0.000 1.245 31 F CB -0.204 38.782 39.000 -0.024 0.000 0.995 31 F HN 0.146 nan 8.300 nan 0.000 0.481 32 E N 0.190 120.502 120.200 0.187 0.000 2.012 32 E HA -0.278 4.072 4.350 -0.000 0.000 0.197 32 E C 2.481 179.097 176.600 0.027 0.000 1.007 32 E CA 1.612 58.085 56.400 0.122 0.000 0.816 32 E CB -0.218 29.564 29.700 0.138 0.000 0.762 32 E HN 0.399 nan 8.360 nan 0.000 0.451 33 R N 0.041 120.557 120.500 0.027 0.000 2.122 33 R HA -0.243 4.097 4.340 -0.000 0.000 0.236 33 R C 2.497 178.779 176.300 -0.030 0.000 1.129 33 R CA 1.558 57.661 56.100 0.006 0.000 0.925 33 R CB -0.721 29.588 30.300 0.014 0.000 0.850 33 R HN 0.272 nan 8.270 nan 0.000 0.431 34 A N 0.982 123.768 122.820 -0.056 0.000 1.873 34 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 34 A C 2.028 179.545 177.584 -0.112 0.000 1.193 34 A CA 1.596 53.585 52.037 -0.079 0.000 0.629 34 A CB -0.794 18.157 19.000 -0.081 0.000 0.826 34 A HN 0.370 nan 8.150 nan 0.000 0.447 35 F N 1.214 120.916 119.950 -0.413 0.000 2.010 35 F HA -0.219 4.308 4.527 -0.000 0.000 0.296 35 F C 2.094 177.776 175.800 -0.198 0.000 1.146 35 F CA 2.266 60.015 58.000 -0.418 0.000 1.181 35 F CB -0.536 38.044 39.000 -0.701 0.000 0.965 35 F HN 0.283 nan 8.300 nan 0.000 0.480 36 D N 0.064 120.427 120.400 -0.061 0.000 2.154 36 D HA -0.266 4.374 4.640 -0.000 0.000 0.190 36 D C 2.242 178.453 176.300 -0.149 0.000 1.003 36 D CA 1.992 55.927 54.000 -0.109 0.000 0.849 36 D CB -0.654 40.150 40.800 0.007 0.000 0.942 36 D HN 0.520 nan 8.370 nan 0.000 0.446 37 Q N -0.076 119.664 119.800 -0.099 0.000 2.014 37 Q HA -0.138 4.202 4.340 -0.000 0.000 0.207 37 Q C 2.399 178.340 176.000 -0.098 0.000 0.993 37 Q CA 1.600 57.359 55.803 -0.073 0.000 0.850 37 Q CB -0.494 28.216 28.738 -0.047 0.000 0.916 37 Q HN 0.327 nan 8.270 nan 0.000 0.417 38 G N 0.640 109.354 108.800 -0.142 0.000 2.418 38 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 38 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 38 G C 1.521 176.308 174.900 -0.188 0.000 1.158 38 G CA 1.041 46.055 45.100 -0.144 0.000 0.771 38 G HN 0.435 nan 8.290 nan 0.000 0.545 39 A N 1.372 123.979 122.820 -0.355 0.000 1.859 39 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 39 A C 2.120 179.625 177.584 -0.132 0.000 1.198 39 A CA 2.240 54.051 52.037 -0.378 0.000 0.629 39 A CB -0.705 17.897 19.000 -0.663 0.000 0.830 39 A HN 0.304 nan 8.150 nan 0.000 0.446 40 D N -0.080 120.265 120.400 -0.093 0.000 2.104 40 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 40 D C 2.284 178.636 176.300 0.088 0.000 0.994 40 D CA 1.621 55.641 54.000 0.033 0.000 0.830 40 D CB -0.540 40.271 40.800 0.018 0.000 0.959 40 D HN 0.443 nan 8.370 nan 0.000 0.452 41 A N 1.373 124.210 122.820 0.027 0.000 1.841 41 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 41 A C 2.452 180.077 177.584 0.069 0.000 1.199 41 A CA 1.330 53.394 52.037 0.045 0.000 0.621 41 A CB -0.977 18.026 19.000 0.005 0.000 0.835 41 A HN 0.203 nan 8.150 nan 0.000 0.445 42 I N -1.878 118.707 120.570 0.025 0.000 2.145 42 I HA -0.314 3.856 4.170 -0.000 0.000 0.244 42 I C 2.416 178.606 176.117 0.121 0.000 1.075 42 I CA 2.156 63.474 61.300 0.030 0.000 1.332 42 I CB -0.497 37.502 38.000 -0.002 0.000 1.033 42 I HN 0.462 nan 8.210 nan 0.000 0.410 43 F N 1.866 121.813 119.950 -0.005 0.000 2.031 43 F HA -0.200 4.327 4.527 -0.000 0.000 0.295 43 F C 2.558 178.399 175.800 0.068 0.000 1.133 43 F CA 1.757 59.770 58.000 0.022 0.000 1.188 43 F CB -0.615 38.383 39.000 -0.004 0.000 0.974 43 F HN 0.028 nan 8.300 nan 0.000 0.473 44 E N -0.765 119.447 120.200 0.019 0.000 2.086 44 E HA -0.377 3.973 4.350 -0.000 0.000 0.205 44 E C 2.324 178.912 176.600 -0.021 0.000 1.027 44 E CA 1.817 58.194 56.400 -0.040 0.000 0.830 44 E CB -0.846 28.912 29.700 0.097 0.000 0.751 44 E HN 0.553 nan 8.360 nan 0.000 0.456 45 H N 1.145 120.184 119.070 -0.052 0.000 2.290 45 H HA -0.106 4.450 4.556 -0.000 0.000 0.298 45 H C 2.117 177.387 175.328 -0.098 0.000 1.087 45 H CA 1.423 57.436 56.048 -0.058 0.000 1.291 45 H CB -0.315 29.426 29.762 -0.035 0.000 1.369 45 H HN 0.120 nan 8.280 nan 0.000 0.492 46 L N 0.603 121.906 121.223 0.134 0.000 2.651 46 L HA -0.122 4.218 4.340 -0.000 0.000 0.236 46 L C 0.539 177.335 176.870 -0.123 0.000 1.173 46 L CA 0.721 55.585 54.840 0.040 0.000 0.843 46 L CB -0.206 41.860 42.059 0.011 0.000 0.964 46 L HN 0.252 nan 8.230 nan 0.000 0.454 47 N N -0.641 117.935 118.700 -0.206 0.000 2.588 47 N HA 0.091 4.831 4.740 -0.000 0.000 0.298 47 N C -0.360 175.110 175.510 -0.066 0.000 1.718 47 N CA -0.081 52.852 53.050 -0.195 0.000 0.888 47 N CB 0.692 38.948 38.487 -0.384 0.000 1.389 47 N HN 0.123 nan 8.380 nan 0.000 0.491 48 E N -0.057 120.046 120.200 -0.163 0.000 2.413 48 E HA 0.111 4.461 4.350 -0.000 0.000 0.263 48 E C 1.144 177.578 176.600 -0.276 0.000 1.015 48 E CA 0.625 56.822 56.400 -0.339 0.000 0.916 48 E CB 0.677 30.112 29.700 -0.441 0.000 0.947 48 E HN 0.537 nan 8.360 nan 0.000 0.440 49 G N 3.274 111.756 108.800 -0.530 0.000 2.196 49 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.268 49 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.268 49 G C 0.860 175.848 174.900 0.147 0.000 0.975 49 G CA 1.082 46.119 45.100 -0.105 0.000 0.648 49 G HN 0.522 nan 8.290 nan 0.000 0.538 50 K N -0.762 119.789 120.400 0.251 0.000 2.360 50 K HA 0.412 4.732 4.320 -0.000 0.000 0.196 50 K C 1.002 177.649 176.600 0.079 0.000 1.049 50 K CA -0.098 56.257 56.287 0.112 0.000 1.049 50 K CB 0.469 32.995 32.500 0.044 0.000 0.881 50 K HN 0.394 nan 8.250 nan 0.000 0.542 51 L N 0.481 121.717 121.223 0.021 0.000 2.379 51 L HA 0.200 4.540 4.340 -0.000 0.000 0.269 51 L C 1.038 177.831 176.870 -0.128 0.000 1.084 51 L CA -0.771 53.984 54.840 -0.142 0.000 0.802 51 L CB 0.719 42.558 42.059 -0.366 0.000 1.175 51 L HN 0.247 nan 8.230 nan 0.000 0.448 52 W N 1.965 123.165 121.300 -0.165 0.000 2.480 52 W HA -0.153 4.507 4.660 -0.000 0.000 0.257 52 W C 1.641 178.069 176.519 -0.153 0.000 1.235 52 W CA 1.095 58.359 57.345 -0.134 0.000 1.218 52 W CB 0.249 29.646 29.460 -0.105 0.000 1.131 52 W HN 0.741 nan 8.180 nan 0.000 0.606 53 K N -0.452 119.802 120.400 -0.244 0.000 2.228 53 K HA -0.156 4.164 4.320 -0.000 0.000 0.202 53 K C 1.528 177.971 176.600 -0.262 0.000 1.051 53 K CA 1.507 57.632 56.287 -0.271 0.000 0.960 53 K CB -0.195 32.148 32.500 -0.261 0.000 0.743 53 K HN 0.305 nan 8.250 nan 0.000 0.458 54 H N -0.623 118.339 119.070 -0.180 0.000 2.361 54 H HA 0.045 4.601 4.556 -0.000 0.000 0.308 54 H C 1.877 176.977 175.328 -0.380 0.000 1.053 54 H CA 0.531 56.467 56.048 -0.188 0.000 1.377 54 H CB 0.284 29.976 29.762 -0.117 0.000 1.434 54 H HN 0.021 nan 8.280 nan 0.000 0.548 55 I N 1.839 122.236 120.570 -0.288 0.000 2.286 55 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 55 I C 2.234 177.903 176.117 -0.747 0.000 1.115 55 I CA 1.102 62.144 61.300 -0.429 0.000 1.392 55 I CB -0.863 36.996 38.000 -0.235 0.000 1.065 55 I HN 0.285 nan 8.210 nan 0.000 0.418 56 K N 1.457 121.257 120.400 -1.000 0.000 2.032 56 K HA -0.394 3.926 4.320 -0.000 0.000 0.225 56 K C 2.114 178.426 176.600 -0.479 0.000 0.881 56 K CA 3.024 58.695 56.287 -1.027 0.000 1.002 56 K CB -0.764 31.337 32.500 -0.665 0.000 0.748 56 K HN 0.527 nan 8.250 nan 0.000 0.569 57 H N 0.006 118.965 119.070 -0.186 0.000 2.483 57 H HA -0.164 4.392 4.556 -0.000 0.000 0.292 57 H C 1.383 176.653 175.328 -0.098 0.000 1.128 57 H CA 2.321 58.310 56.048 -0.098 0.000 1.197 57 H CB -0.566 29.145 29.762 -0.086 0.000 1.353 57 H HN 0.395 nan 8.280 nan 0.000 0.514 58 K N -0.467 119.931 120.400 -0.002 0.000 2.515 58 K HA -0.078 4.242 4.320 -0.000 0.000 0.196 58 K C 0.269 176.525 176.600 -0.573 0.000 1.038 58 K CA 1.236 57.370 56.287 -0.255 0.000 0.967 58 K CB 0.131 32.272 32.500 -0.597 0.000 0.780 58 K HN 0.530 nan 8.250 nan 0.000 0.483 59 Y N -0.870 119.411 120.300 -0.032 0.000 2.515 59 Y HA 0.192 4.742 4.550 -0.000 0.000 0.267 59 Y C 1.198 177.128 175.900 0.049 0.000 1.058 59 Y CA -0.756 57.361 58.100 0.028 0.000 1.231 59 Y CB 0.104 38.611 38.460 0.079 0.000 1.350 59 Y HN -0.144 nan 8.280 nan 0.000 0.554 60 E N 1.259 121.569 120.200 0.184 0.000 4.489 60 E HA -0.064 4.286 4.350 -0.000 0.000 0.582 60 E C 1.434 178.096 176.600 0.103 0.000 0.746 60 E CA 1.286 57.767 56.400 0.134 0.000 3.970 60 E CB -0.068 29.685 29.700 0.088 0.000 1.877 60 E HN 0.299 nan 8.360 nan 0.000 0.294 61 A N -0.837 122.026 122.820 0.072 0.000 1.921 61 A HA 0.189 4.509 4.320 -0.000 0.000 0.202 61 A C 0.538 178.142 177.584 0.034 0.000 1.721 61 A CA 0.988 53.057 52.037 0.053 0.000 1.025 61 A CB 0.320 19.349 19.000 0.049 0.000 1.060 61 A HN 0.471 nan 8.150 nan 0.000 0.535 62 S N 0.000 115.718 115.700 0.031 0.000 0.000 62 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 62 S CA 0.000 58.209 58.200 0.014 0.000 0.000 62 S CB 0.000 63.205 63.200 0.009 0.000 0.000 62 S HN 0.000 nan 8.310 nan 0.000 0.000