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 2vxw_1_D DATA FIRST_RESID 7 DATA SEQUENCE SSAccFAYIA RPLPRAHIKE YFYTSGKcSN PAVVFVTRKN RQVcANPEKK DATA SEQUENCE WVREYINSLE MS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.716 174.600 0.194 0.000 1.055 7 S CA 0.000 58.329 58.200 0.215 0.000 1.107 7 S CB 0.000 63.261 63.200 0.101 0.000 0.593 8 S N -1.030 114.699 115.700 0.049 0.000 2.636 8 S HA 0.723 5.191 4.470 -0.004 0.000 0.268 8 S C -0.083 174.454 174.600 -0.104 0.000 1.159 8 S CA -0.091 58.112 58.200 0.005 0.000 0.815 8 S CB 0.933 64.207 63.200 0.124 0.000 1.130 8 S HN 2.067 nan 8.310 nan 0.000 0.471 9 A N 0.656 123.449 122.820 -0.045 0.000 2.337 9 A HA 0.438 4.755 4.320 -0.004 0.000 0.227 9 A C 0.404 177.965 177.584 -0.038 0.000 1.259 9 A CA -0.002 52.019 52.037 -0.026 0.000 0.870 9 A CB -1.099 17.905 19.000 0.006 0.000 0.927 9 A HN 0.678 nan 8.150 nan 0.000 0.497 10 c N -1.144 117.379 118.600 -0.129 0.000 2.435 10 c HA 0.535 5.102 4.570 -0.004 0.000 0.333 10 c C 0.573 174.427 174.090 -0.393 0.000 1.202 10 c CA -1.149 55.102 56.329 -0.130 0.000 1.830 10 c CB 0.723 43.239 42.510 0.010 0.000 2.326 10 c HN 0.519 nan 8.230 nan 0.000 0.507 11 c N 1.796 120.270 118.600 -0.211 0.000 2.527 11 c HA 0.309 4.877 4.570 -0.004 0.000 0.396 11 c C 1.132 175.141 174.090 -0.134 0.000 1.289 11 c CA -0.060 56.122 56.329 -0.245 0.000 2.047 11 c CB -0.938 41.539 42.510 -0.055 0.000 2.568 11 c HN 0.939 nan 8.230 nan 0.000 0.573 12 F N 1.120 121.010 119.950 -0.099 0.000 2.717 12 F HA 0.370 4.895 4.527 -0.004 0.000 0.297 12 F C 1.214 176.874 175.800 -0.233 0.000 1.113 12 F CA 0.002 57.922 58.000 -0.133 0.000 1.319 12 F CB 0.164 39.121 39.000 -0.071 0.000 1.097 12 F HN 0.668 nan 8.300 nan 0.000 0.595 13 A N -0.645 122.111 122.820 -0.107 0.000 2.606 13 A HA 0.681 4.998 4.320 -0.004 0.000 0.293 13 A C -2.091 175.368 177.584 -0.207 0.000 1.082 13 A CA -0.451 51.458 52.037 -0.214 0.000 0.685 13 A CB 0.851 19.838 19.000 -0.022 0.000 1.284 13 A HN 0.056 nan 8.150 nan 0.000 0.408 14 Y N 0.306 120.652 120.300 0.075 0.000 2.377 14 Y HA 0.524 5.071 4.550 -0.005 0.000 0.339 14 Y C 0.573 176.536 175.900 0.105 0.000 1.011 14 Y CA -1.269 56.880 58.100 0.081 0.000 1.093 14 Y CB 1.339 39.842 38.460 0.071 0.000 1.201 14 Y HN 0.696 nan 8.280 nan 0.000 0.455 15 I N 2.485 123.243 120.570 0.312 0.000 2.775 15 I HA -0.030 4.137 4.170 -0.004 0.000 0.290 15 I C 1.079 177.325 176.117 0.215 0.000 1.203 15 I CA 0.438 61.873 61.300 0.226 0.000 1.433 15 I CB 0.986 39.125 38.000 0.231 0.000 1.354 15 I HN 0.929 nan 8.210 nan 0.000 0.579 16 A N 7.784 130.680 122.820 0.127 0.000 2.016 16 A HA 0.026 4.344 4.320 -0.004 0.000 0.217 16 A C 1.312 178.926 177.584 0.050 0.000 1.162 16 A CA 0.757 52.853 52.037 0.099 0.000 0.662 16 A CB -0.013 19.023 19.000 0.060 0.000 0.812 16 A HN 0.786 nan 8.150 nan 0.000 0.450 17 R N -0.540 119.945 120.500 -0.024 0.000 2.803 17 R HA 0.475 4.812 4.340 -0.004 0.000 0.276 17 R C -3.089 172.963 176.300 -0.413 0.000 0.978 17 R CA -2.330 53.668 56.100 -0.169 0.000 0.939 17 R CB 1.460 31.665 30.300 -0.158 0.000 1.179 17 R HN -0.017 nan 8.270 nan 0.000 0.472 18 P HA 0.047 nan 4.420 nan 0.000 0.271 18 P C -0.795 175.874 177.300 -1.052 0.000 1.216 18 P CA -0.035 61.975 63.100 -1.817 0.000 0.776 18 P CB 0.524 31.167 31.700 -1.762 0.000 0.881 19 L N 5.604 126.186 121.223 -1.069 0.000 2.380 19 L HA 0.230 4.568 4.340 -0.004 0.000 0.273 19 L C -1.922 174.755 176.870 -0.322 0.000 1.138 19 L CA -1.857 52.707 54.840 -0.460 0.000 0.832 19 L CB 0.402 42.326 42.059 -0.225 0.000 1.124 19 L HN 0.217 nan 8.230 nan 0.000 0.454 20 P HA 0.012 nan 4.420 nan 0.000 0.264 20 P C 0.186 177.318 177.300 -0.280 0.000 1.193 20 P CA 0.043 62.904 63.100 -0.398 0.000 0.763 20 P CB 0.527 31.769 31.700 -0.763 0.000 0.810 21 R N 3.942 124.270 120.500 -0.287 0.000 2.105 21 R HA -0.205 4.133 4.340 -0.004 0.000 0.239 21 R C 1.773 177.937 176.300 -0.228 0.000 1.135 21 R CA 1.923 57.711 56.100 -0.521 0.000 0.967 21 R CB -0.659 29.291 30.300 -0.582 0.000 0.861 21 R HN 0.548 nan 8.270 nan 0.000 0.442 22 A N -0.367 122.428 122.820 -0.042 0.000 2.121 22 A HA -0.118 4.200 4.320 -0.004 0.000 0.218 22 A C 1.076 178.744 177.584 0.140 0.000 1.154 22 A CA 1.183 53.253 52.037 0.055 0.000 0.679 22 A CB -0.433 18.614 19.000 0.077 0.000 0.795 22 A HN 0.420 nan 8.150 nan 0.000 0.458 23 H N -0.608 118.411 119.070 -0.085 0.000 2.548 23 H HA 0.290 4.834 4.556 -0.020 0.000 0.265 23 H C 0.271 175.586 175.328 -0.021 0.000 0.969 23 H CA -0.275 55.747 56.048 -0.044 0.000 1.155 23 H CB -0.183 29.556 29.762 -0.038 0.000 1.394 23 H HN 0.389 nan 8.280 nan 0.000 0.570 24 I N 1.266 121.878 120.570 0.071 0.000 2.371 24 I HA 0.031 4.199 4.170 -0.004 0.000 0.290 24 I C 0.905 177.078 176.117 0.094 0.000 1.028 24 I CA -0.153 61.193 61.300 0.076 0.000 1.345 24 I CB 1.389 39.382 38.000 -0.010 0.000 1.407 24 I HN 0.048 nan 8.210 nan 0.000 0.501 25 K N 4.741 125.224 120.400 0.137 0.000 2.287 25 K HA 0.289 4.607 4.320 -0.004 0.000 0.199 25 K C 0.204 176.895 176.600 0.152 0.000 1.061 25 K CA 0.740 57.096 56.287 0.115 0.000 0.976 25 K CB 0.660 33.217 32.500 0.094 0.000 0.898 25 K HN 0.639 nan 8.250 nan 0.000 0.492 26 E N -1.072 119.256 120.200 0.213 0.000 2.447 26 E HA 0.340 4.687 4.350 -0.004 0.000 0.279 26 E C -1.484 175.302 176.600 0.310 0.000 1.053 26 E CA -0.977 55.555 56.400 0.219 0.000 0.840 26 E CB 2.051 31.832 29.700 0.135 0.000 1.409 26 E HN -0.012 nan 8.360 nan 0.000 0.461 27 Y N -0.405 119.952 120.300 0.096 0.000 2.624 27 Y HA 0.745 5.292 4.550 -0.005 0.000 0.334 27 Y C -1.895 173.958 175.900 -0.078 0.000 1.155 27 Y CA -1.323 56.696 58.100 -0.135 0.000 1.046 27 Y CB 1.181 39.480 38.460 -0.267 0.000 1.316 27 Y HN 0.590 nan 8.280 nan 0.000 0.457 28 F N -0.707 118.981 119.950 -0.436 0.000 2.713 28 F HA 0.745 5.270 4.527 -0.004 0.000 0.311 28 F C -2.304 173.299 175.800 -0.328 0.000 1.141 28 F CA -2.024 55.702 58.000 -0.456 0.000 0.939 28 F CB 0.914 39.761 39.000 -0.256 0.000 1.325 28 F HN 0.500 nan 8.300 nan 0.000 0.453 29 Y N 0.733 121.161 120.300 0.213 0.000 2.352 29 Y HA 0.550 5.099 4.550 -0.002 0.000 0.326 29 Y C 0.986 177.023 175.900 0.229 0.000 1.166 29 Y CA -0.406 57.764 58.100 0.117 0.000 1.182 29 Y CB 1.688 40.200 38.460 0.087 0.000 1.216 29 Y HN 0.839 nan 8.280 nan 0.000 0.474 30 T N -1.677 113.046 114.554 0.283 0.000 2.788 30 T HA 0.182 4.529 4.350 -0.004 0.000 0.287 30 T C 0.403 175.211 174.700 0.181 0.000 1.007 30 T CA -1.010 61.236 62.100 0.243 0.000 1.005 30 T CB 1.081 70.036 68.868 0.146 0.000 1.012 30 T HN 0.609 nan 8.240 nan 0.000 0.530 31 S N -0.300 115.475 115.700 0.124 0.000 2.552 31 S HA 0.253 4.721 4.470 -0.004 0.000 0.289 31 S C 1.698 176.338 174.600 0.066 0.000 1.304 31 S CA -0.182 58.065 58.200 0.079 0.000 1.063 31 S CB -0.241 62.992 63.200 0.054 0.000 0.848 31 S HN 0.989 nan 8.310 nan 0.000 0.499 32 G N 3.773 112.599 108.800 0.044 0.000 2.708 32 G HA2 -0.082 3.876 3.960 -0.004 0.000 0.210 32 G HA3 -0.082 3.876 3.960 -0.004 0.000 0.210 32 G C 1.248 176.167 174.900 0.032 0.000 1.141 32 G CA 0.226 45.343 45.100 0.029 0.000 0.788 32 G HN 0.784 nan 8.290 nan 0.000 0.531 33 K N -0.583 119.839 120.400 0.036 0.000 2.243 33 K HA 0.062 4.380 4.320 -0.004 0.000 0.201 33 K C 0.880 177.509 176.600 0.048 0.000 1.051 33 K CA -0.137 56.171 56.287 0.036 0.000 0.970 33 K CB -0.024 32.496 32.500 0.032 0.000 0.755 33 K HN 0.225 nan 8.250 nan 0.000 0.465 34 c N 2.136 120.772 118.600 0.059 0.000 2.634 34 c HA -0.041 4.527 4.570 -0.004 0.000 0.417 34 c C 2.228 176.364 174.090 0.076 0.000 1.334 34 c CA -0.178 56.196 56.329 0.076 0.000 1.829 34 c CB 0.583 43.142 42.510 0.081 0.000 2.665 34 c HN 0.546 nan 8.230 nan 0.000 0.614 35 S N 2.365 118.117 115.700 0.087 0.000 2.399 35 S HA -0.091 4.377 4.470 -0.004 0.000 0.231 35 S C 0.393 175.042 174.600 0.082 0.000 1.022 35 S CA 1.025 59.269 58.200 0.073 0.000 0.983 35 S CB -0.286 62.954 63.200 0.067 0.000 0.803 35 S HN 0.844 nan 8.310 nan 0.000 0.480 36 N N 3.000 121.763 118.700 0.104 0.000 2.400 36 N HA 0.452 5.189 4.740 -0.004 0.000 0.288 36 N C -3.029 172.573 175.510 0.152 0.000 1.024 36 N CA -1.608 51.519 53.050 0.129 0.000 0.894 36 N CB 1.398 39.951 38.487 0.110 0.000 1.173 36 N HN 0.264 nan 8.380 nan 0.000 0.487 37 P HA 0.349 nan 4.420 nan 0.000 0.275 37 P C -1.190 176.213 177.300 0.172 0.000 1.227 37 P CA -0.313 62.864 63.100 0.128 0.000 0.781 37 P CB 1.056 32.801 31.700 0.075 0.000 0.906 38 A N 2.329 125.229 122.820 0.133 0.000 2.605 38 A HA 0.548 4.865 4.320 -0.004 0.000 0.294 38 A C -1.410 176.161 177.584 -0.022 0.000 1.062 38 A CA -0.566 51.523 52.037 0.087 0.000 0.682 38 A CB 1.325 20.428 19.000 0.172 0.000 1.278 38 A HN 0.268 nan 8.150 nan 0.000 0.410 39 V N 1.168 120.953 119.914 -0.215 0.000 2.459 39 V HA 0.571 4.688 4.120 -0.004 0.000 0.295 39 V C -0.404 175.311 176.094 -0.631 0.000 1.029 39 V CA -0.515 61.481 62.300 -0.506 0.000 0.874 39 V CB 1.622 33.015 31.823 -0.717 0.000 0.985 39 V HN 0.719 nan 8.190 nan 0.000 0.438 40 V N 5.335 124.735 119.914 -0.856 0.000 2.417 40 V HA 0.506 4.624 4.120 -0.004 0.000 0.291 40 V C -0.606 174.983 176.094 -0.842 0.000 1.024 40 V CA -0.496 61.292 62.300 -0.853 0.000 0.861 40 V CB 1.499 32.583 31.823 -1.232 0.000 0.985 40 V HN 0.660 nan 8.190 nan 0.000 0.436 41 F N 3.286 123.132 119.950 -0.172 0.000 2.420 41 F HA 0.536 5.065 4.527 0.004 0.000 0.342 41 F C 0.238 176.049 175.800 0.017 0.000 1.113 41 F CA -0.788 57.206 58.000 -0.010 0.000 1.059 41 F CB 1.769 40.840 39.000 0.119 0.000 1.128 41 F HN 0.163 nan 8.300 nan 0.000 0.475 42 V N 2.762 122.828 119.914 0.253 0.000 2.383 42 V HA 0.309 4.427 4.120 -0.004 0.000 0.275 42 V C 0.297 176.510 176.094 0.197 0.000 1.036 42 V CA -0.634 61.788 62.300 0.203 0.000 0.889 42 V CB 1.205 33.148 31.823 0.201 0.000 0.985 42 V HN 0.902 nan 8.190 nan 0.000 0.459 43 T N 2.345 116.996 114.554 0.161 0.000 2.897 43 T HA 0.380 4.727 4.350 -0.004 0.000 0.278 43 T C 1.189 175.943 174.700 0.091 0.000 0.981 43 T CA -0.627 61.556 62.100 0.139 0.000 0.973 43 T CB 1.068 70.021 68.868 0.141 0.000 1.092 43 T HN 0.494 nan 8.240 nan 0.000 0.543 44 R N 0.202 120.738 120.500 0.060 0.000 2.139 44 R HA -0.063 4.274 4.340 -0.004 0.000 0.243 44 R C 1.635 177.942 176.300 0.012 0.000 1.145 44 R CA 1.474 57.580 56.100 0.010 0.000 0.976 44 R CB -0.220 30.043 30.300 -0.062 0.000 0.866 44 R HN 0.590 nan 8.270 nan 0.000 0.449 45 K N 0.278 120.693 120.400 0.025 0.000 2.500 45 K HA 0.059 4.377 4.320 -0.004 0.000 0.206 45 K C -0.073 176.552 176.600 0.041 0.000 1.034 45 K CA -0.174 56.127 56.287 0.024 0.000 1.179 45 K CB 0.321 32.834 32.500 0.021 0.000 0.884 45 K HN 0.040 nan 8.250 nan 0.000 0.493 46 N N 1.873 120.606 118.700 0.054 0.000 2.747 46 N HA -0.187 4.550 4.740 -0.004 0.000 0.249 46 N C -1.075 174.479 175.510 0.074 0.000 1.107 46 N CA 0.659 53.747 53.050 0.064 0.000 0.707 46 N CB -0.688 37.828 38.487 0.048 0.000 1.054 46 N HN 0.261 nan 8.380 nan 0.000 0.555 47 R N 0.237 120.788 120.500 0.084 0.000 2.500 47 R HA 0.311 4.649 4.340 -0.004 0.000 0.275 47 R C -0.020 176.345 176.300 0.108 0.000 1.051 47 R CA -0.306 55.846 56.100 0.087 0.000 1.088 47 R CB 0.746 31.099 30.300 0.088 0.000 1.063 47 R HN 0.262 nan 8.270 nan 0.000 0.511 48 Q N 1.815 121.674 119.800 0.098 0.000 2.381 48 Q HA 0.280 4.617 4.340 -0.004 0.000 0.263 48 Q C -1.089 174.953 176.000 0.070 0.000 1.030 48 Q CA -0.492 55.367 55.803 0.093 0.000 0.772 48 Q CB 2.203 31.009 28.738 0.115 0.000 1.232 48 Q HN 0.264 nan 8.270 nan 0.000 0.476 49 V N 2.540 122.516 119.914 0.103 0.000 2.370 49 V HA 0.214 4.332 4.120 -0.004 0.000 0.279 49 V C 0.159 176.324 176.094 0.119 0.000 1.029 49 V CA -0.695 61.690 62.300 0.141 0.000 0.870 49 V CB 1.322 33.282 31.823 0.228 0.000 0.984 49 V HN 0.855 nan 8.190 nan 0.000 0.451 50 c N 4.998 123.657 118.600 0.097 0.000 2.514 50 c HA 0.771 5.338 4.570 -0.004 0.000 0.392 50 c C 0.794 175.026 174.090 0.237 0.000 1.294 50 c CA -0.251 56.137 56.329 0.099 0.000 1.957 50 c CB -0.275 42.291 42.510 0.093 0.000 2.541 50 c HN 1.026 nan 8.230 nan 0.000 0.569 51 A N 3.310 126.224 122.820 0.157 0.000 2.498 51 A HA 0.628 4.945 4.320 -0.004 0.000 0.298 51 A C -0.562 176.830 177.584 -0.320 0.000 1.075 51 A CA -0.492 51.591 52.037 0.077 0.000 0.714 51 A CB 0.764 19.826 19.000 0.104 0.000 1.299 51 A HN 0.782 nan 8.150 nan 0.000 0.407 52 N N 2.284 120.568 118.700 -0.692 0.000 2.420 52 N HA 0.178 4.916 4.740 -0.004 0.000 0.262 52 N C -1.600 173.550 175.510 -0.599 0.000 1.144 52 N CA -1.754 50.647 53.050 -1.082 0.000 0.952 52 N CB 1.211 39.092 38.487 -1.011 0.000 1.081 52 N HN 0.329 nan 8.380 nan 0.000 0.480 53 P HA -0.113 nan 4.420 nan 0.000 0.226 53 P C 0.204 177.350 177.300 -0.256 0.000 1.146 53 P CA 1.212 64.142 63.100 -0.283 0.000 0.773 53 P CB 0.477 32.108 31.700 -0.116 0.000 0.772 54 E N -0.503 119.535 120.200 -0.270 0.000 2.230 54 E HA 0.002 4.349 4.350 -0.004 0.000 0.192 54 E C 0.590 177.062 176.600 -0.214 0.000 0.987 54 E CA 0.140 56.422 56.400 -0.196 0.000 0.841 54 E CB -0.047 29.563 29.700 -0.151 0.000 0.783 54 E HN 0.158 nan 8.360 nan 0.000 0.481 55 K N 1.837 122.054 120.400 -0.306 0.000 2.489 55 K HA -0.056 4.261 4.320 -0.004 0.000 0.278 55 K C 0.835 177.253 176.600 -0.304 0.000 1.000 55 K CA 0.364 56.473 56.287 -0.297 0.000 1.012 55 K CB 0.736 32.970 32.500 -0.443 0.000 0.903 55 K HN 0.015 nan 8.250 nan 0.000 0.485 56 K N 3.677 123.994 120.400 -0.138 0.000 2.103 56 K HA -0.135 4.183 4.320 -0.004 0.000 0.207 56 K C 1.820 178.372 176.600 -0.081 0.000 1.048 56 K CA 1.420 57.658 56.287 -0.082 0.000 0.930 56 K CB -0.030 32.467 32.500 -0.005 0.000 0.716 56 K HN 0.778 nan 8.250 nan 0.000 0.444 57 W N 0.267 121.455 121.300 -0.186 0.000 2.425 57 W HA -0.090 4.572 4.660 0.003 0.000 0.277 57 W C 1.156 177.413 176.519 -0.437 0.000 1.231 57 W CA 0.370 57.512 57.345 -0.338 0.000 1.248 57 W CB -0.656 28.518 29.460 -0.475 0.000 1.117 57 W HN -0.163 nan 8.180 nan 0.000 0.568 58 V N 2.520 121.826 119.914 -1.015 0.000 2.453 58 V HA -0.185 3.933 4.120 -0.004 0.000 0.247 58 V C 2.413 178.315 176.094 -0.319 0.000 1.048 58 V CA 1.794 63.570 62.300 -0.873 0.000 1.049 58 V CB -0.822 30.427 31.823 -0.957 0.000 0.672 58 V HN 0.090 nan 8.190 nan 0.000 0.457 59 R N 0.524 120.868 120.500 -0.260 0.000 2.328 59 R HA -0.043 4.295 4.340 -0.004 0.000 0.206 59 R C 1.737 178.012 176.300 -0.042 0.000 0.990 59 R CA 0.884 56.906 56.100 -0.129 0.000 1.085 59 R CB -0.083 30.151 30.300 -0.110 0.000 0.998 59 R HN 0.789 nan 8.270 nan 0.000 0.484 60 E N -1.292 118.918 120.200 0.017 0.000 2.536 60 E HA -0.015 4.332 4.350 -0.004 0.000 0.220 60 E C 0.642 177.387 176.600 0.241 0.000 0.876 60 E CA -0.121 56.348 56.400 0.114 0.000 1.190 60 E CB 0.126 29.909 29.700 0.138 0.000 1.191 60 E HN 0.167 nan 8.360 nan 0.000 0.557 61 Y N 1.025 121.333 120.300 0.013 0.000 2.475 61 Y HA 0.228 4.777 4.550 -0.001 0.000 0.289 61 Y C 1.939 177.836 175.900 -0.004 0.000 1.121 61 Y CA 0.247 58.361 58.100 0.025 0.000 1.257 61 Y CB 0.134 38.604 38.460 0.016 0.000 1.026 61 Y HN 0.106 nan 8.280 nan 0.000 0.555 62 I N -0.386 120.209 120.570 0.042 0.000 2.235 62 I HA -0.285 3.883 4.170 -0.004 0.000 0.241 62 I C 1.684 177.744 176.117 -0.096 0.000 1.085 62 I CA 1.219 62.346 61.300 -0.289 0.000 1.378 62 I CB -0.327 37.379 38.000 -0.490 0.000 1.076 62 I HN 0.212 nan 8.210 nan 0.000 0.415 63 N N 0.090 118.780 118.700 -0.016 0.000 2.166 63 N HA -0.201 4.537 4.740 -0.004 0.000 0.186 63 N C 1.867 177.405 175.510 0.046 0.000 1.019 63 N CA 1.247 54.314 53.050 0.029 0.000 0.856 63 N CB -0.131 38.375 38.487 0.031 0.000 0.993 63 N HN 0.152 nan 8.380 nan 0.000 0.426 64 S N 0.479 116.208 115.700 0.048 0.000 2.469 64 S HA 0.041 4.508 4.470 -0.004 0.000 0.238 64 S C 1.457 176.083 174.600 0.043 0.000 0.998 64 S CA 0.683 58.903 58.200 0.033 0.000 0.957 64 S CB -0.008 63.195 63.200 0.005 0.000 0.764 64 S HN 0.251 nan 8.310 nan 0.000 0.514 65 L N 0.401 121.672 121.223 0.079 0.000 2.693 65 L HA 0.320 4.657 4.340 -0.004 0.000 0.235 65 L C 1.290 178.264 176.870 0.173 0.000 1.127 65 L CA 0.259 55.184 54.840 0.142 0.000 0.914 65 L CB 0.138 42.346 42.059 0.249 0.000 1.193 65 L HN 0.441 nan 8.230 nan 0.000 0.502 66 E N -1.834 118.448 120.200 0.137 0.000 2.759 66 E HA 0.031 4.378 4.350 -0.004 0.000 0.220 66 E C 1.571 178.225 176.600 0.090 0.000 0.974 66 E CA -0.146 56.338 56.400 0.140 0.000 1.148 66 E CB 0.209 30.021 29.700 0.187 0.000 1.059 66 E HN 0.066 nan 8.360 nan 0.000 0.493 67 M N 1.360 121.001 119.600 0.068 0.000 2.202 67 M HA 0.016 4.493 4.480 -0.004 0.000 0.262 67 M C 0.704 177.031 176.300 0.045 0.000 1.063 67 M CA 1.141 56.472 55.300 0.050 0.000 1.097 67 M CB -0.151 32.472 32.600 0.039 0.000 1.382 67 M HN 0.010 nan 8.290 nan 0.000 0.413 68 S N 0.000 115.728 115.700 0.047 0.000 0.000 68 S HA 0.000 4.468 4.470 -0.004 0.000 0.000 68 S CA 0.000 58.224 58.200 0.039 0.000 0.000 68 S CB 0.000 63.222 63.200 0.037 0.000 0.000 68 S HN 0.000 nan 8.310 nan 0.000 0.000