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 2rf4_1_B DATA FIRST_RESID 16 DATA SEQUENCE LNTPVVIHAT QLPQHVSTDE VLQFLESFID EKENIIDXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXIDTNLSSS ISQLKRIQRD FKGLPP 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 16 L HA 0.000 nan 4.340 nan 0.000 0.249 16 L C 0.000 176.870 176.870 -0.001 0.000 1.165 16 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 16 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 17 N N -0.829 117.870 118.700 -0.002 0.000 2.884 17 N HA -0.180 4.560 4.740 -0.000 0.000 0.210 17 N C -0.485 175.024 175.510 -0.002 0.000 0.941 17 N CA 1.663 54.712 53.050 -0.002 0.000 1.131 17 N CB -1.036 37.450 38.487 -0.001 0.000 0.965 17 N HN 0.515 nan 8.380 nan 0.000 0.591 18 T N 3.793 118.345 114.554 -0.003 0.000 2.874 18 T HA 0.462 4.812 4.350 -0.000 0.000 0.321 18 T C -2.192 172.505 174.700 -0.006 0.000 1.075 18 T CA -0.816 61.282 62.100 -0.003 0.000 0.966 18 T CB 2.028 70.895 68.868 -0.002 0.000 1.001 18 T HN 0.189 nan 8.240 nan 0.000 0.476 19 P HA 0.380 nan 4.420 nan 0.000 0.274 19 P C -0.621 176.668 177.300 -0.018 0.000 1.246 19 P CA -0.506 62.585 63.100 -0.014 0.000 0.795 19 P CB 1.045 32.735 31.700 -0.017 0.000 1.006 20 V N 2.001 121.901 119.914 -0.024 0.000 2.547 20 V HA 0.358 4.478 4.120 -0.000 0.000 0.299 20 V C -0.190 175.872 176.094 -0.053 0.000 1.040 20 V CA -0.853 61.430 62.300 -0.029 0.000 0.913 20 V CB 1.732 33.542 31.823 -0.022 0.000 0.992 20 V HN 0.423 nan 8.190 nan 0.000 0.449 21 V N 5.742 125.615 119.914 -0.067 0.000 2.509 21 V HA 0.623 4.743 4.120 -0.000 0.000 0.284 21 V C -0.118 175.866 176.094 -0.182 0.000 1.047 21 V CA -0.435 61.782 62.300 -0.138 0.000 0.952 21 V CB 1.016 32.760 31.823 -0.132 0.000 0.988 21 V HN 0.694 nan 8.190 nan 0.000 0.469 22 I N 4.172 124.585 120.570 -0.262 0.000 2.406 22 I HA 0.540 4.710 4.170 -0.000 0.000 0.290 22 I C -0.618 175.299 176.117 -0.333 0.000 0.999 22 I CA -0.358 60.816 61.300 -0.209 0.000 1.124 22 I CB 1.600 39.532 38.000 -0.113 0.000 1.289 22 I HN 0.737 nan 8.210 nan 0.000 0.441 23 H N 3.779 122.844 119.070 -0.009 0.000 2.589 23 H HA 0.596 5.152 4.556 -0.000 0.000 0.351 23 H C -0.204 175.117 175.328 -0.012 0.000 1.074 23 H CA -0.682 55.361 56.048 -0.009 0.000 1.203 23 H CB 1.932 31.690 29.762 -0.007 0.000 1.558 23 H HN 0.723 nan 8.280 nan 0.000 0.522 24 A N 1.680 124.576 122.820 0.127 0.000 2.401 24 A HA 0.209 4.528 4.320 -0.000 0.000 0.259 24 A C 1.152 178.766 177.584 0.051 0.000 1.103 24 A CA 0.091 52.162 52.037 0.057 0.000 0.789 24 A CB 0.050 19.070 19.000 0.033 0.000 1.035 24 A HN 0.932 nan 8.150 nan 0.000 0.491 25 T N -0.678 113.892 114.554 0.027 0.000 3.001 25 T HA 0.286 4.636 4.350 -0.000 0.000 0.251 25 T C 0.433 175.135 174.700 0.003 0.000 1.040 25 T CA 0.075 62.184 62.100 0.014 0.000 0.985 25 T CB 0.154 69.030 68.868 0.013 0.000 1.011 25 T HN 0.619 nan 8.240 nan 0.000 0.509 26 Q N 0.253 120.054 119.800 0.001 0.000 2.511 26 Q HA 0.498 4.838 4.340 -0.000 0.000 0.289 26 Q C -1.501 174.496 176.000 -0.006 0.000 1.021 26 Q CA -0.807 54.994 55.803 -0.005 0.000 0.785 26 Q CB 2.732 31.464 28.738 -0.010 0.000 1.472 26 Q HN 0.350 nan 8.270 nan 0.000 0.411 27 L N 1.959 123.179 121.223 -0.005 0.000 2.371 27 L HA 0.447 4.786 4.340 -0.000 0.000 0.272 27 L C -1.989 174.873 176.870 -0.014 0.000 1.124 27 L CA -1.327 53.510 54.840 -0.005 0.000 0.816 27 L CB 0.782 42.843 42.059 0.003 0.000 1.129 27 L HN 0.349 nan 8.230 nan 0.000 0.448 28 P HA 0.026 nan 4.420 nan 0.000 0.263 28 P C -1.553 175.724 177.300 -0.038 0.000 1.175 28 P CA 0.175 63.243 63.100 -0.054 0.000 0.761 28 P CB 0.469 32.126 31.700 -0.071 0.000 0.794 29 Q N 1.808 121.568 119.800 -0.067 0.000 2.340 29 Q HA 0.227 4.567 4.340 -0.000 0.000 0.268 29 Q C -0.830 175.132 176.000 -0.063 0.000 1.031 29 Q CA -0.390 55.400 55.803 -0.023 0.000 0.804 29 Q CB 0.737 29.462 28.738 -0.023 0.000 1.286 29 Q HN 0.455 nan 8.270 nan 0.000 0.448 30 H N 2.236 121.288 119.070 -0.030 0.000 2.722 30 H HA 0.264 4.820 4.556 -0.000 0.000 0.328 30 H C -0.225 175.087 175.328 -0.026 0.000 1.067 30 H CA 0.015 56.047 56.048 -0.026 0.000 1.447 30 H CB 0.729 30.485 29.762 -0.011 0.000 1.469 30 H HN 0.502 nan 8.280 nan 0.000 0.544 31 V N 1.559 121.485 119.914 0.020 0.000 2.532 31 V HA 0.317 4.437 4.120 -0.000 0.000 0.295 31 V C 0.701 176.829 176.094 0.056 0.000 1.041 31 V CA -1.080 61.224 62.300 0.007 0.000 0.926 31 V CB 1.456 33.237 31.823 -0.069 0.000 0.992 31 V HN 0.804 nan 8.190 nan 0.000 0.457 32 S N 1.648 117.382 115.700 0.057 0.000 2.584 32 S HA 0.078 4.548 4.470 -0.000 0.000 0.270 32 S C 1.382 176.048 174.600 0.109 0.000 1.346 32 S CA 0.522 58.769 58.200 0.079 0.000 1.018 32 S CB 1.001 64.238 63.200 0.061 0.000 0.899 32 S HN 1.305 nan 8.310 nan 0.000 0.542 33 T N -0.461 114.181 114.554 0.146 0.000 2.897 33 T HA -0.187 4.163 4.350 -0.000 0.000 0.271 33 T C 1.130 175.944 174.700 0.191 0.000 1.084 33 T CA 2.005 64.248 62.100 0.239 0.000 1.123 33 T CB -0.829 68.167 68.868 0.212 0.000 0.865 33 T HN 0.789 nan 8.240 nan 0.000 0.496 34 D N -0.452 120.018 120.400 0.117 0.000 2.348 34 D HA 0.064 4.704 4.640 -0.000 0.000 0.211 34 D C 2.100 178.444 176.300 0.073 0.000 0.998 34 D CA 0.497 54.552 54.000 0.091 0.000 0.873 34 D CB 0.145 40.986 40.800 0.068 0.000 0.925 34 D HN 0.588 nan 8.370 nan 0.000 0.524 35 E N -0.424 119.815 120.200 0.066 0.000 2.075 35 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 35 E C 2.124 178.764 176.600 0.066 0.000 0.969 35 E CA 0.333 56.765 56.400 0.054 0.000 0.815 35 E CB -0.000 29.717 29.700 0.029 0.000 0.776 35 E HN 0.099 nan 8.360 nan 0.000 0.457 36 V N 1.661 121.591 119.914 0.027 0.000 2.324 36 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 36 V C 2.203 178.300 176.094 0.005 0.000 1.060 36 V CA 1.520 63.810 62.300 -0.016 0.000 1.042 36 V CB -0.229 31.465 31.823 -0.215 0.000 0.650 36 V HN 0.194 nan 8.190 nan 0.000 0.450 37 L N 0.007 121.227 121.223 -0.005 0.000 2.131 37 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 37 L C 2.513 179.400 176.870 0.029 0.000 1.092 37 L CA 2.570 57.416 54.840 0.011 0.000 0.759 37 L CB -0.758 41.348 42.059 0.079 0.000 0.903 37 L HN 0.560 nan 8.230 nan 0.000 0.435 38 Q N -2.062 117.774 119.800 0.060 0.000 2.250 38 Q HA -0.171 4.168 4.340 -0.000 0.000 0.200 38 Q C 2.191 178.232 176.000 0.069 0.000 0.941 38 Q CA 0.847 56.683 55.803 0.055 0.000 0.872 38 Q CB -0.147 28.627 28.738 0.060 0.000 0.965 38 Q HN 0.488 nan 8.270 nan 0.000 0.480 39 F N 1.077 121.010 119.950 -0.028 0.000 2.075 39 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 39 F C 1.533 177.345 175.800 0.020 0.000 1.113 39 F CA 1.441 59.428 58.000 -0.021 0.000 1.218 39 F CB -0.387 38.566 39.000 -0.077 0.000 0.984 39 F HN 0.032 nan 8.300 nan 0.000 0.472 40 L N 0.061 121.063 121.223 -0.368 0.000 2.042 40 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 40 L C 2.534 179.275 176.870 -0.214 0.000 1.076 40 L CA 1.724 56.325 54.840 -0.400 0.000 0.749 40 L CB -0.915 41.044 42.059 -0.167 0.000 0.893 40 L HN 0.204 nan 8.230 nan 0.000 0.432 41 E N 0.168 120.296 120.200 -0.121 0.000 2.038 41 E HA -0.242 4.107 4.350 -0.000 0.000 0.195 41 E C 2.374 178.920 176.600 -0.091 0.000 1.000 41 E CA 1.916 58.271 56.400 -0.075 0.000 0.803 41 E CB -0.292 29.387 29.700 -0.035 0.000 0.750 41 E HN 0.223 nan 8.360 nan 0.000 0.448 42 S N -1.508 114.138 115.700 -0.089 0.000 2.402 42 S HA -0.099 4.370 4.470 -0.000 0.000 0.229 42 S C 1.829 176.372 174.600 -0.096 0.000 1.021 42 S CA 1.058 59.216 58.200 -0.070 0.000 0.974 42 S CB -0.501 62.687 63.200 -0.019 0.000 0.800 42 S HN 0.434 nan 8.310 nan 0.000 0.484 43 F N 1.164 120.894 119.950 -0.366 0.000 2.234 43 F HA 0.204 4.731 4.527 -0.000 0.000 0.296 43 F C 1.713 177.363 175.800 -0.250 0.000 1.089 43 F CA 0.967 58.742 58.000 -0.376 0.000 1.343 43 F CB -0.127 38.417 39.000 -0.760 0.000 1.040 43 F HN 0.186 nan 8.300 nan 0.000 0.498 44 I N 0.496 120.927 120.570 -0.233 0.000 2.163 44 I HA -0.292 3.877 4.170 -0.000 0.000 0.240 44 I C 2.434 178.406 176.117 -0.242 0.000 1.081 44 I CA 1.844 62.995 61.300 -0.248 0.000 1.353 44 I CB -0.667 37.267 38.000 -0.109 0.000 1.054 44 I HN 0.229 nan 8.210 nan 0.000 0.407 45 D N 0.804 121.104 120.400 -0.168 0.000 2.190 45 D HA -0.287 4.353 4.640 -0.000 0.000 0.200 45 D C 1.954 178.164 176.300 -0.150 0.000 0.992 45 D CA 1.641 55.563 54.000 -0.129 0.000 0.854 45 D CB 0.137 40.883 40.800 -0.089 0.000 0.936 45 D HN 0.459 nan 8.370 nan 0.000 0.462 46 E N -0.172 119.910 120.200 -0.196 0.000 2.046 46 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 46 E C 1.893 178.354 176.600 -0.232 0.000 0.982 46 E CA 0.761 57.049 56.400 -0.187 0.000 0.800 46 E CB 0.215 29.808 29.700 -0.179 0.000 0.756 46 E HN -0.015 nan 8.360 nan 0.000 0.449 47 K N 0.387 120.560 120.400 -0.378 0.000 2.432 47 K HA -0.055 4.265 4.320 -0.000 0.000 0.196 47 K C 1.493 177.952 176.600 -0.235 0.000 1.038 47 K CA 0.658 56.725 56.287 -0.366 0.000 0.986 47 K CB 0.207 32.329 32.500 -0.630 0.000 0.782 47 K HN 0.262 nan 8.250 nan 0.000 0.485 48 E N 0.754 120.835 120.200 -0.199 0.000 2.452 48 E HA 0.004 4.354 4.350 -0.000 0.000 0.197 48 E C 0.195 176.736 176.600 -0.098 0.000 1.022 48 E CA -0.210 56.112 56.400 -0.131 0.000 0.890 48 E CB 0.283 29.915 29.700 -0.114 0.000 0.918 48 E HN 0.236 nan 8.360 nan 0.000 0.496 49 N N 0.979 119.617 118.700 -0.104 0.000 2.454 49 N HA -0.045 4.695 4.740 -0.000 0.000 0.254 49 N C 0.340 175.811 175.510 -0.064 0.000 1.228 49 N CA -0.577 52.426 53.050 -0.077 0.000 0.900 49 N CB 0.520 38.961 38.487 -0.077 0.000 1.089 49 N HN -0.025 nan 8.380 nan 0.000 0.449 50 I N 3.369 123.910 120.570 -0.049 0.000 3.584 50 I HA -0.153 4.017 4.170 -0.000 0.000 0.260 50 I C 1.606 177.700 176.117 -0.039 0.000 1.324 50 I CA 0.605 61.881 61.300 -0.039 0.000 1.251 50 I CB -0.349 37.633 38.000 -0.031 0.000 1.388 50 I HN 0.805 nan 8.210 nan 0.000 0.665 51 I N -0.259 120.292 120.570 -0.032 0.000 5.780 51 I HA -0.250 3.920 4.170 -0.000 0.000 0.126 51 I C 0.430 176.526 176.117 -0.035 0.000 1.817 51 I CA 0.284 61.567 61.300 -0.029 0.000 2.038 51 I CB -1.399 36.584 38.000 -0.028 0.000 3.390 51 I HN 0.622 nan 8.210 nan 0.000 0.169 79 D N 5.825 126.211 120.400 -0.023 0.000 2.049 79 D HA -0.069 4.571 4.640 -0.000 0.000 0.240 79 D C 0.365 176.657 176.300 -0.012 0.000 0.979 79 D CA 1.447 55.435 54.000 -0.020 0.000 0.915 79 D CB -0.438 40.353 40.800 -0.015 0.000 1.050 79 D HN 0.586 nan 8.370 nan 0.000 0.444 80 T N 1.421 115.971 114.554 -0.007 0.000 3.287 80 T HA -0.232 4.118 4.350 -0.000 0.000 0.428 80 T C 0.355 175.057 174.700 0.003 0.000 0.770 80 T CA 0.966 63.065 62.100 -0.001 0.000 2.165 80 T CB -2.112 66.756 68.868 0.001 0.000 1.677 80 T HN 0.637 nan 8.240 nan 0.000 0.633 81 N N -1.260 117.441 118.700 0.002 0.000 2.653 81 N HA -0.240 4.500 4.740 -0.000 0.000 0.248 81 N C 0.710 176.227 175.510 0.011 0.000 1.154 81 N CA 1.365 54.419 53.050 0.007 0.000 0.780 81 N CB -0.863 37.630 38.487 0.010 0.000 1.155 81 N HN 0.648 nan 8.380 nan 0.000 0.570 82 L N -0.263 120.963 121.223 0.006 0.000 2.341 82 L HA 0.148 4.488 4.340 -0.000 0.000 0.214 82 L C 2.165 179.035 176.870 -0.001 0.000 1.115 82 L CA 1.625 56.471 54.840 0.010 0.000 0.820 82 L CB -0.524 41.533 42.059 -0.002 0.000 0.944 82 L HN 0.406 nan 8.230 nan 0.000 0.452 83 S N -1.434 114.260 115.700 -0.009 0.000 2.383 83 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 83 S C 2.033 176.631 174.600 -0.003 0.000 1.030 83 S CA 1.374 59.565 58.200 -0.014 0.000 1.002 83 S CB -0.949 62.243 63.200 -0.014 0.000 0.829 83 S HN 0.627 nan 8.310 nan 0.000 0.467 84 S N 1.401 117.104 115.700 0.006 0.000 2.406 84 S HA 0.071 4.541 4.470 -0.000 0.000 0.224 84 S C 1.994 176.607 174.600 0.022 0.000 1.030 84 S CA 0.714 58.922 58.200 0.012 0.000 0.958 84 S CB -0.811 62.396 63.200 0.013 0.000 0.811 84 S HN 0.475 nan 8.310 nan 0.000 0.489 85 S N 2.457 118.175 115.700 0.030 0.000 2.356 85 S HA 0.037 4.507 4.470 -0.000 0.000 0.223 85 S C 1.792 176.427 174.600 0.058 0.000 1.032 85 S CA 1.505 59.734 58.200 0.050 0.000 1.005 85 S CB -0.599 62.641 63.200 0.067 0.000 0.867 85 S HN 0.485 nan 8.310 nan 0.000 0.449 86 I N 1.267 121.862 120.570 0.042 0.000 2.163 86 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 86 I C 2.718 178.849 176.117 0.024 0.000 1.085 86 I CA 1.282 62.600 61.300 0.030 0.000 1.347 86 I CB -0.495 37.488 38.000 -0.027 0.000 1.044 86 I HN 0.311 nan 8.210 nan 0.000 0.408 87 S N 0.086 115.795 115.700 0.015 0.000 2.392 87 S HA -0.340 4.130 4.470 -0.000 0.000 0.232 87 S C 2.017 176.633 174.600 0.027 0.000 1.041 87 S CA 2.154 60.363 58.200 0.015 0.000 1.026 87 S CB -0.237 62.970 63.200 0.012 0.000 0.845 87 S HN 0.445 nan 8.310 nan 0.000 0.465 88 Q N 0.228 120.049 119.800 0.035 0.000 1.993 88 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 88 Q C 2.232 178.263 176.000 0.053 0.000 0.984 88 Q CA 1.862 57.691 55.803 0.044 0.000 0.837 88 Q CB -0.313 28.453 28.738 0.046 0.000 0.902 88 Q HN 0.608 nan 8.270 nan 0.000 0.423 89 L N 0.535 121.794 121.223 0.060 0.000 2.081 89 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 89 L C 2.328 179.225 176.870 0.044 0.000 1.080 89 L CA 1.439 56.316 54.840 0.061 0.000 0.754 89 L CB -0.452 41.662 42.059 0.091 0.000 0.893 89 L HN 0.202 nan 8.230 nan 0.000 0.433 90 K N -0.258 120.163 120.400 0.035 0.000 2.147 90 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 90 K C 2.220 178.846 176.600 0.043 0.000 1.049 90 K CA 1.100 57.403 56.287 0.027 0.000 0.936 90 K CB -0.141 32.368 32.500 0.015 0.000 0.722 90 K HN 0.321 nan 8.250 nan 0.000 0.446 91 R N 0.570 121.100 120.500 0.050 0.000 2.115 91 R HA 0.030 4.370 4.340 -0.000 0.000 0.226 91 R C 2.262 178.619 176.300 0.094 0.000 1.100 91 R CA 0.837 56.974 56.100 0.061 0.000 0.980 91 R CB -0.098 30.234 30.300 0.053 0.000 0.875 91 R HN 0.175 nan 8.270 nan 0.000 0.445 92 I N 0.304 120.937 120.570 0.105 0.000 2.286 92 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 92 I C 2.670 178.916 176.117 0.215 0.000 1.104 92 I CA 1.095 62.499 61.300 0.173 0.000 1.397 92 I CB -0.301 37.772 38.000 0.120 0.000 1.072 92 I HN 0.247 nan 8.210 nan 0.000 0.417 93 Q N 1.377 121.234 119.800 0.095 0.000 2.124 93 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 93 Q C 2.380 178.466 176.000 0.142 0.000 0.977 93 Q CA 1.571 57.419 55.803 0.076 0.000 0.850 93 Q CB -0.027 28.723 28.738 0.020 0.000 0.901 93 Q HN 0.341 nan 8.270 nan 0.000 0.429 94 R N 0.285 120.855 120.500 0.117 0.000 2.075 94 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 94 R C 2.074 178.447 176.300 0.121 0.000 1.126 94 R CA 1.688 57.847 56.100 0.098 0.000 0.963 94 R CB -0.283 30.056 30.300 0.066 0.000 0.858 94 R HN 0.392 nan 8.270 nan 0.000 0.435 95 D N -0.265 120.226 120.400 0.152 0.000 2.092 95 D HA -0.202 4.437 4.640 -0.000 0.000 0.193 95 D C 1.739 178.100 176.300 0.101 0.000 0.994 95 D CA 1.407 55.472 54.000 0.108 0.000 0.828 95 D CB -0.096 40.771 40.800 0.112 0.000 0.963 95 D HN 0.153 nan 8.370 nan 0.000 0.450 96 F N 1.292 121.258 119.950 0.028 0.000 2.134 96 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 96 F C 2.599 178.415 175.800 0.026 0.000 1.097 96 F CA 0.971 58.989 58.000 0.030 0.000 1.264 96 F CB -0.277 38.747 39.000 0.040 0.000 1.001 96 F HN -0.109 nan 8.300 nan 0.000 0.479 97 K N -0.395 120.134 120.400 0.215 0.000 2.360 97 K HA -0.095 4.225 4.320 -0.000 0.000 0.201 97 K C 2.127 178.773 176.600 0.075 0.000 1.046 97 K CA 0.983 57.344 56.287 0.123 0.000 0.940 97 K CB -0.567 31.987 32.500 0.090 0.000 0.748 97 K HN 0.393 nan 8.250 nan 0.000 0.465 98 G N 0.424 109.259 108.800 0.059 0.000 2.796 98 G HA2 0.084 4.044 3.960 -0.000 0.000 0.210 98 G HA3 0.084 4.044 3.960 -0.000 0.000 0.210 98 G C 0.556 175.453 174.900 -0.004 0.000 1.146 98 G CA -0.355 44.759 45.100 0.023 0.000 0.779 98 G HN 0.009 nan 8.290 nan 0.000 0.535 99 L N 1.979 123.186 121.223 -0.027 0.000 2.492 99 L HA 0.163 4.503 4.340 -0.000 0.000 0.280 99 L C -1.077 175.779 176.870 -0.024 0.000 1.240 99 L CA -1.324 53.477 54.840 -0.065 0.000 0.831 99 L CB 0.109 42.086 42.059 -0.137 0.000 1.100 99 L HN 0.099 nan 8.230 nan 0.000 0.505 100 P HA 0.171 nan 4.420 nan 0.000 0.272 100 P C -2.219 175.083 177.300 0.002 0.000 1.254 100 P CA -0.785 62.309 63.100 -0.011 0.000 0.795 100 P CB -0.692 30.999 31.700 -0.016 0.000 1.022 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P CA 0.000 63.110 63.100 0.017 0.000 0.800 101 P CB 0.000 31.707 31.700 0.011 0.000 0.726