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 1pk3_1_C DATA FIRST_RESID 3 DATA SEQUENCE KTRANSHLRS QPIDWTIEEV IQYIESNDNS LAVHGDLFRK HEIDGKALLR DATA SEQUENCE LNSEMMMKYM GLKLGPALKI CNLVNKVN 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 3 K HA 0.000 nan 4.320 nan 0.000 0.000 3 K C 0.000 176.603 176.600 0.004 0.000 0.000 3 K CA 0.000 56.291 56.287 0.007 0.000 0.000 3 K CB 0.000 32.506 32.500 0.010 0.000 0.000 4 T N 0.541 115.097 114.554 0.003 0.000 2.985 4 T HA 0.020 4.370 4.350 0.000 0.000 0.266 4 T C 1.020 175.720 174.700 0.000 0.000 1.076 4 T CA 1.105 63.206 62.100 0.002 0.000 1.135 4 T CB -0.024 68.845 68.868 0.001 0.000 0.890 4 T HN 0.505 nan 8.240 nan 0.000 0.480 5 R N 1.406 121.906 120.500 -0.000 0.000 2.297 5 R HA 0.568 4.908 4.340 0.000 0.000 0.308 5 R C -0.057 176.241 176.300 -0.003 0.000 1.029 5 R CA -0.467 55.631 56.100 -0.002 0.000 0.929 5 R CB 0.573 30.870 30.300 -0.004 0.000 1.046 5 R HN 0.222 nan 8.270 nan 0.000 0.461 6 A N 3.537 126.356 122.820 -0.002 0.000 2.429 6 A HA 0.054 4.374 4.320 0.000 0.000 0.242 6 A C 0.124 177.710 177.584 0.004 0.000 1.088 6 A CA -0.049 51.989 52.037 0.001 0.000 0.784 6 A CB 0.095 19.096 19.000 0.001 0.000 1.038 6 A HN 1.002 nan 8.150 nan 0.000 0.501 7 N N -0.709 118.007 118.700 0.026 0.000 2.727 7 N HA -0.172 4.568 4.740 0.000 0.000 0.251 7 N C 1.119 176.619 175.510 -0.017 0.000 1.040 7 N CA 1.047 54.138 53.050 0.068 0.000 0.712 7 N CB -1.415 37.099 38.487 0.045 0.000 0.912 7 N HN 0.950 nan 8.380 nan 0.000 0.545 8 S N -0.644 115.059 115.700 0.004 0.000 2.440 8 S HA -0.220 4.250 4.470 0.000 0.000 0.238 8 S C 1.759 176.341 174.600 -0.030 0.000 1.010 8 S CA 1.275 59.468 58.200 -0.013 0.000 0.972 8 S CB -0.449 62.758 63.200 0.012 0.000 0.774 8 S HN 0.708 nan 8.310 nan 0.000 0.501 9 H N 1.884 120.859 119.070 -0.159 0.000 2.457 9 H HA 0.055 4.611 4.556 0.000 0.000 0.297 9 H C 1.782 177.144 175.328 0.057 0.000 1.092 9 H CA 1.292 57.155 56.048 -0.308 0.000 1.309 9 H CB -0.689 28.538 29.762 -0.892 0.000 1.382 9 H HN 0.451 nan 8.280 nan 0.000 0.535 10 L N 0.400 121.235 121.223 -0.648 0.000 2.376 10 L HA -0.004 4.336 4.340 0.000 0.000 0.219 10 L C 1.906 178.729 176.870 -0.077 0.000 1.133 10 L CA 0.791 55.405 54.840 -0.377 0.000 0.816 10 L CB -0.047 41.794 42.059 -0.363 0.000 0.933 10 L HN 0.181 nan 8.230 nan 0.000 0.449 11 R N -1.416 119.071 120.500 -0.023 0.000 2.546 11 R HA 0.271 4.612 4.340 0.000 0.000 0.320 11 R C -0.227 176.119 176.300 0.077 0.000 1.021 11 R CA -0.092 56.022 56.100 0.024 0.000 1.088 11 R CB 0.748 31.051 30.300 0.005 0.000 1.278 11 R HN 0.030 nan 8.270 nan 0.000 0.557 12 S N 0.255 116.056 115.700 0.168 0.000 2.564 12 S HA 0.280 4.750 4.470 0.000 0.000 0.274 12 S C -0.926 173.761 174.600 0.145 0.000 1.124 12 S CA -0.866 57.444 58.200 0.182 0.000 0.869 12 S CB 2.459 65.825 63.200 0.275 0.000 1.105 12 S HN 0.002 nan 8.310 nan 0.000 0.472 13 Q N 1.516 121.293 119.800 -0.039 0.000 2.352 13 Q HA 0.198 4.538 4.340 0.000 0.000 0.260 13 Q C -1.743 173.870 176.000 -0.646 0.000 0.976 13 Q CA -1.702 53.959 55.803 -0.236 0.000 0.881 13 Q CB 0.272 28.903 28.738 -0.178 0.000 1.235 13 Q HN 0.290 nan 8.270 nan 0.000 0.419 14 P HA -0.166 nan 4.420 nan 0.000 0.216 14 P C 1.294 178.037 177.300 -0.930 0.000 1.153 14 P CA 1.114 63.061 63.100 -1.922 0.000 0.858 14 P CB 0.097 30.950 31.700 -1.411 0.000 0.789 15 I N -0.730 119.540 120.570 -0.500 0.000 2.567 15 I HA -0.202 3.968 4.170 0.000 0.000 0.257 15 I C 0.691 176.722 176.117 -0.144 0.000 1.184 15 I CA 1.644 62.796 61.300 -0.247 0.000 1.451 15 I CB -0.050 37.849 38.000 -0.168 0.000 1.089 15 I HN -0.088 nan 8.210 nan 0.000 0.441 16 D N -0.472 119.836 120.400 -0.153 0.000 2.349 16 D HA -0.024 4.616 4.640 0.000 0.000 0.214 16 D C 0.139 176.528 176.300 0.148 0.000 1.063 16 D CA -0.016 53.983 54.000 -0.003 0.000 0.847 16 D CB -0.012 40.793 40.800 0.010 0.000 0.933 16 D HN 0.175 nan 8.370 nan 0.000 0.513 17 W N 3.067 124.370 121.300 0.004 0.000 2.231 17 W HA 0.049 4.709 4.660 0.000 0.000 0.341 17 W C 1.442 177.977 176.519 0.026 0.000 1.298 17 W CA -0.633 56.722 57.345 0.017 0.000 1.266 17 W CB -0.278 29.187 29.460 0.009 0.000 1.172 17 W HN -0.190 nan 8.180 nan 0.000 0.568 18 T N -0.158 114.543 114.554 0.246 0.000 2.788 18 T HA 0.335 4.685 4.350 0.000 0.000 0.280 18 T C 1.393 176.173 174.700 0.133 0.000 0.984 18 T CA -0.659 61.528 62.100 0.144 0.000 0.972 18 T CB 0.909 69.829 68.868 0.087 0.000 1.039 18 T HN 0.333 nan 8.240 nan 0.000 0.530 19 I N 0.549 121.184 120.570 0.108 0.000 2.226 19 I HA -0.145 4.025 4.170 0.000 0.000 0.245 19 I C 2.731 178.881 176.117 0.055 0.000 1.100 19 I CA 1.328 62.697 61.300 0.114 0.000 1.374 19 I CB -0.360 37.707 38.000 0.112 0.000 1.057 19 I HN 0.660 nan 8.210 nan 0.000 0.413 20 E N 0.809 121.023 120.200 0.023 0.000 2.153 20 E HA -0.212 4.138 4.350 0.000 0.000 0.194 20 E C 1.990 178.526 176.600 -0.108 0.000 0.988 20 E CA 1.122 57.506 56.400 -0.027 0.000 0.811 20 E CB -0.204 29.487 29.700 -0.015 0.000 0.746 20 E HN 0.596 nan 8.360 nan 0.000 0.466 21 E N 0.277 120.402 120.200 -0.127 0.000 2.152 21 E HA -0.074 4.276 4.350 0.000 0.000 0.192 21 E C 2.193 178.457 176.600 -0.560 0.000 0.983 21 E CA 0.545 56.747 56.400 -0.330 0.000 0.818 21 E CB 0.131 29.642 29.700 -0.316 0.000 0.758 21 E HN 0.009 nan 8.360 nan 0.000 0.467 22 V N 1.616 121.374 119.914 -0.260 0.000 2.343 22 V HA -0.259 3.861 4.120 0.000 0.000 0.247 22 V C 2.204 178.106 176.094 -0.320 0.000 1.051 22 V CA 1.517 63.707 62.300 -0.184 0.000 1.036 22 V CB -0.334 31.524 31.823 0.059 0.000 0.654 22 V HN 0.277 nan 8.190 nan 0.000 0.451 23 I N -0.516 119.892 120.570 -0.271 0.000 2.286 23 I HA -0.300 3.870 4.170 0.000 0.000 0.248 23 I C 2.647 178.574 176.117 -0.315 0.000 1.115 23 I CA 1.487 62.622 61.300 -0.275 0.000 1.392 23 I CB -0.442 37.478 38.000 -0.132 0.000 1.065 23 I HN 0.380 nan 8.210 nan 0.000 0.418 24 Q N -0.143 119.438 119.800 -0.366 0.000 2.061 24 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 24 Q C 2.229 177.825 176.000 -0.673 0.000 0.984 24 Q CA 2.096 57.642 55.803 -0.428 0.000 0.846 24 Q CB -0.402 28.097 28.738 -0.399 0.000 0.902 24 Q HN 0.502 nan 8.270 nan 0.000 0.421 25 Y N 1.242 120.865 120.300 -1.127 0.000 2.128 25 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 25 Y C 1.837 177.475 175.900 -0.436 0.000 1.154 25 Y CA 1.461 58.970 58.100 -0.985 0.000 1.149 25 Y CB -0.332 37.588 38.460 -0.899 0.000 0.976 25 Y HN 0.033 nan 8.280 nan 0.000 0.505 26 I N 0.151 120.415 120.570 -0.509 0.000 2.127 26 I HA -0.322 3.848 4.170 0.000 0.000 0.241 26 I C 2.377 178.288 176.117 -0.342 0.000 1.075 26 I CA 1.941 62.971 61.300 -0.451 0.000 1.334 26 I CB -0.524 37.254 38.000 -0.370 0.000 1.040 26 I HN 0.267 nan 8.210 nan 0.000 0.405 27 E N 0.417 120.449 120.200 -0.280 0.000 2.160 27 E HA -0.176 4.174 4.350 0.000 0.000 0.195 27 E C 2.227 178.725 176.600 -0.170 0.000 0.991 27 E CA 1.468 57.754 56.400 -0.191 0.000 0.810 27 E CB -0.039 29.569 29.700 -0.154 0.000 0.742 27 E HN 0.392 nan 8.360 nan 0.000 0.466 28 S N 0.525 116.103 115.700 -0.203 0.000 2.489 28 S HA 0.024 4.494 4.470 0.000 0.000 0.228 28 S C 1.306 175.830 174.600 -0.126 0.000 0.995 28 S CA 0.393 58.523 58.200 -0.115 0.000 0.934 28 S CB 0.082 63.271 63.200 -0.018 0.000 0.771 28 S HN 0.265 nan 8.310 nan 0.000 0.522 29 N N 0.388 118.951 118.700 -0.229 0.000 2.273 29 N HA 0.089 4.830 4.740 0.000 0.000 0.192 29 N C -0.723 174.694 175.510 -0.155 0.000 1.132 29 N CA 0.326 53.253 53.050 -0.205 0.000 0.887 29 N CB 0.814 39.090 38.487 -0.351 0.000 1.048 29 N HN 0.184 nan 8.380 nan 0.000 0.490 30 D N 0.239 120.546 120.400 -0.154 0.000 2.318 30 D HA 0.087 4.727 4.640 0.000 0.000 0.233 30 D C 0.081 176.330 176.300 -0.086 0.000 1.348 30 D CA -0.331 53.609 54.000 -0.099 0.000 0.983 30 D CB 0.241 40.989 40.800 -0.087 0.000 1.416 30 D HN -0.107 nan 8.370 nan 0.000 0.558 31 N N 1.397 120.056 118.700 -0.068 0.000 2.272 31 N HA -0.187 4.553 4.740 0.000 0.000 0.185 31 N C 1.347 176.823 175.510 -0.056 0.000 1.014 31 N CA 1.477 54.490 53.050 -0.062 0.000 0.870 31 N CB 0.376 38.834 38.487 -0.048 0.000 0.975 31 N HN 0.367 nan 8.380 nan 0.000 0.433 32 S N -0.162 115.513 115.700 -0.042 0.000 2.555 32 S HA 0.018 4.488 4.470 0.000 0.000 0.230 32 S C 1.724 176.306 174.600 -0.029 0.000 0.978 32 S CA 0.295 58.476 58.200 -0.032 0.000 0.934 32 S CB -0.109 63.086 63.200 -0.009 0.000 0.766 32 S HN 0.329 nan 8.310 nan 0.000 0.533 33 L N 0.127 121.337 121.223 -0.022 0.000 2.664 33 L HA 0.418 4.759 4.340 0.000 0.000 0.233 33 L C 2.675 179.528 176.870 -0.027 0.000 1.113 33 L CA 0.456 55.317 54.840 0.035 0.000 0.896 33 L CB -0.369 41.723 42.059 0.055 0.000 1.163 33 L HN 0.370 nan 8.230 nan 0.000 0.497 34 A N 0.234 123.009 122.820 -0.076 0.000 1.948 34 A HA -0.215 4.105 4.320 0.000 0.000 0.220 34 A C 2.333 179.868 177.584 -0.082 0.000 1.177 34 A CA 1.945 53.935 52.037 -0.079 0.000 0.636 34 A CB -0.747 18.205 19.000 -0.080 0.000 0.815 34 A HN 0.201 nan 8.150 nan 0.000 0.449 35 V N -0.339 119.474 119.914 -0.169 0.000 2.720 35 V HA -0.196 3.924 4.120 0.000 0.000 0.256 35 V C 1.895 177.873 176.094 -0.195 0.000 1.082 35 V CA 2.213 64.381 62.300 -0.220 0.000 1.101 35 V CB -0.941 30.682 31.823 -0.334 0.000 0.693 35 V HN 0.731 nan 8.190 nan 0.000 0.479 36 H N -0.568 118.549 119.070 0.078 0.000 2.575 36 H HA 0.280 4.836 4.556 0.000 0.000 0.267 36 H C 2.156 177.635 175.328 0.251 0.000 0.966 36 H CA 0.574 56.712 56.048 0.148 0.000 1.165 36 H CB -0.214 29.653 29.762 0.175 0.000 1.433 36 H HN 0.508 nan 8.280 nan 0.000 0.544 37 G N 1.237 110.179 108.800 0.236 0.000 2.505 37 G HA2 -0.349 3.611 3.960 0.000 0.000 0.220 37 G HA3 -0.349 3.611 3.960 0.000 0.000 0.220 37 G C 1.490 176.578 174.900 0.312 0.000 1.145 37 G CA 1.292 46.516 45.100 0.207 0.000 0.761 37 G HN 0.367 nan 8.290 nan 0.000 0.571 38 D N -0.052 120.470 120.400 0.204 0.000 2.263 38 D HA -0.037 4.603 4.640 0.000 0.000 0.208 38 D C 2.489 178.899 176.300 0.183 0.000 0.971 38 D CA 0.353 54.449 54.000 0.160 0.000 0.867 38 D CB -0.192 40.664 40.800 0.093 0.000 0.929 38 D HN 0.350 nan 8.370 nan 0.000 0.492 39 L N -0.666 120.700 121.223 0.238 0.000 2.191 39 L HA -0.129 4.211 4.340 0.000 0.000 0.212 39 L C 1.620 178.531 176.870 0.068 0.000 1.103 39 L CA 0.514 55.445 54.840 0.151 0.000 0.769 39 L CB -0.381 41.732 42.059 0.090 0.000 0.908 39 L HN 0.120 nan 8.230 nan 0.000 0.438 40 F N -0.232 119.799 119.950 0.136 0.000 2.407 40 F HA -0.055 4.472 4.527 0.000 0.000 0.299 40 F C 2.599 178.451 175.800 0.088 0.000 1.097 40 F CA 0.762 58.835 58.000 0.122 0.000 1.422 40 F CB -0.338 38.718 39.000 0.094 0.000 1.067 40 F HN -0.075 nan 8.300 nan 0.000 0.539 41 R N 0.077 120.694 120.500 0.195 0.000 2.062 41 R HA -0.088 4.252 4.340 0.000 0.000 0.226 41 R C 2.108 178.421 176.300 0.022 0.000 1.125 41 R CA 1.014 57.174 56.100 0.100 0.000 0.966 41 R CB -0.385 29.958 30.300 0.071 0.000 0.861 41 R HN 0.049 nan 8.270 nan 0.000 0.433 42 K N 0.128 120.507 120.400 -0.035 0.000 2.044 42 K HA -0.145 4.175 4.320 0.000 0.000 0.210 42 K C 1.531 177.932 176.600 -0.330 0.000 1.049 42 K CA 1.416 57.581 56.287 -0.204 0.000 0.927 42 K CB -0.031 32.286 32.500 -0.303 0.000 0.713 42 K HN 0.308 nan 8.250 nan 0.000 0.443 43 H N 0.383 119.430 119.070 -0.039 0.000 2.517 43 H HA 0.126 4.682 4.556 0.000 0.000 0.282 43 H C -0.552 174.760 175.328 -0.028 0.000 1.023 43 H CA 0.305 56.319 56.048 -0.056 0.000 1.169 43 H CB 0.091 29.782 29.762 -0.117 0.000 1.454 43 H HN 0.311 nan 8.280 nan 0.000 0.556 44 E N 1.092 121.332 120.200 0.066 0.000 2.210 44 E HA -0.169 4.181 4.350 0.000 0.000 0.201 44 E C -0.553 176.112 176.600 0.108 0.000 1.339 44 E CA 0.041 56.487 56.400 0.076 0.000 0.699 44 E CB -1.060 28.666 29.700 0.043 0.000 1.126 44 E HN 0.321 nan 8.360 nan 0.000 0.355 45 I N 2.768 123.436 120.570 0.164 0.000 2.282 45 I HA 0.103 4.274 4.170 0.000 0.000 0.290 45 I C 0.959 177.229 176.117 0.255 0.000 1.090 45 I CA -0.390 61.039 61.300 0.215 0.000 1.231 45 I CB -0.102 38.080 38.000 0.303 0.000 1.434 45 I HN 0.185 nan 8.210 nan 0.000 0.487 46 D N 4.212 124.723 120.400 0.185 0.000 2.511 46 D HA 0.262 4.902 4.640 0.000 0.000 0.276 46 D C 1.389 177.814 176.300 0.208 0.000 1.220 46 D CA -0.478 53.635 54.000 0.188 0.000 1.077 46 D CB 0.253 41.136 40.800 0.138 0.000 1.126 46 D HN 0.362 nan 8.370 nan 0.000 0.583 47 G N -0.536 108.400 108.800 0.226 0.000 2.446 47 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 47 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 47 G C 1.371 176.302 174.900 0.052 0.000 1.168 47 G CA 0.926 46.128 45.100 0.170 0.000 0.771 47 G HN 0.485 nan 8.290 nan 0.000 0.551 48 K N 0.458 120.883 120.400 0.042 0.000 2.057 48 K HA 0.014 4.334 4.320 0.000 0.000 0.207 48 K C 2.939 179.559 176.600 0.032 0.000 1.049 48 K CA 1.070 57.365 56.287 0.014 0.000 0.931 48 K CB -0.206 32.303 32.500 0.014 0.000 0.714 48 K HN 0.289 nan 8.250 nan 0.000 0.440 49 A N 1.170 124.029 122.820 0.064 0.000 1.897 49 A HA -0.118 4.202 4.320 0.000 0.000 0.215 49 A C 2.067 179.708 177.584 0.094 0.000 1.181 49 A CA 0.907 52.986 52.037 0.069 0.000 0.620 49 A CB -0.468 18.581 19.000 0.082 0.000 0.821 49 A HN 0.236 nan 8.150 nan 0.000 0.443 50 L N -0.052 121.256 121.223 0.142 0.000 2.079 50 L HA -0.112 4.228 4.340 0.000 0.000 0.210 50 L C 2.007 178.942 176.870 0.108 0.000 1.081 50 L CA 1.676 56.625 54.840 0.182 0.000 0.752 50 L CB -0.364 41.836 42.059 0.235 0.000 0.896 50 L HN 0.402 nan 8.230 nan 0.000 0.433 51 L N -0.821 120.431 121.223 0.047 0.000 2.622 51 L HA -0.039 4.301 4.340 0.000 0.000 0.233 51 L C 1.762 178.642 176.870 0.018 0.000 1.156 51 L CA 0.169 55.014 54.840 0.009 0.000 0.866 51 L CB -0.465 41.569 42.059 -0.041 0.000 0.980 51 L HN 0.249 nan 8.230 nan 0.000 0.448 52 R N -0.657 119.863 120.500 0.032 0.000 2.404 52 R HA 0.267 4.607 4.340 0.000 0.000 0.237 52 R C 0.114 176.435 176.300 0.036 0.000 0.907 52 R CA -0.296 55.819 56.100 0.025 0.000 1.063 52 R CB 0.096 30.405 30.300 0.016 0.000 1.134 52 R HN 0.115 nan 8.270 nan 0.000 0.529 53 L N 2.948 124.205 121.223 0.056 0.000 2.417 53 L HA 0.169 4.509 4.340 0.000 0.000 0.268 53 L C -0.118 176.788 176.870 0.061 0.000 1.158 53 L CA -0.061 54.817 54.840 0.063 0.000 0.819 53 L CB 0.678 42.796 42.059 0.098 0.000 1.112 53 L HN 0.221 nan 8.230 nan 0.000 0.458 54 N N 0.393 119.123 118.700 0.051 0.000 2.571 54 N HA 0.369 5.109 4.740 0.000 0.000 0.273 54 N C 0.115 175.645 175.510 0.033 0.000 1.340 54 N CA -0.393 52.683 53.050 0.043 0.000 0.789 54 N CB 0.932 39.439 38.487 0.034 0.000 1.514 54 N HN 0.359 nan 8.380 nan 0.000 0.499 55 S N -0.439 115.275 115.700 0.024 0.000 2.370 55 S HA -0.221 4.249 4.470 0.000 0.000 0.226 55 S C 1.312 175.903 174.600 -0.015 0.000 1.033 55 S CA 1.577 59.781 58.200 0.007 0.000 1.011 55 S CB -0.493 62.710 63.200 0.005 0.000 0.852 55 S HN 0.786 nan 8.310 nan 0.000 0.457 56 E N 0.831 121.023 120.200 -0.012 0.000 2.077 56 E HA -0.158 4.192 4.350 0.000 0.000 0.193 56 E C 2.003 178.571 176.600 -0.053 0.000 0.989 56 E CA 1.127 57.505 56.400 -0.037 0.000 0.800 56 E CB -0.151 29.535 29.700 -0.023 0.000 0.746 56 E HN 0.498 nan 8.360 nan 0.000 0.452 57 M N -0.275 119.335 119.600 0.016 0.000 2.117 57 M HA -0.155 4.326 4.480 0.000 0.000 0.262 57 M C 2.447 178.760 176.300 0.023 0.000 1.065 57 M CA 1.458 56.824 55.300 0.110 0.000 1.114 57 M CB -0.201 32.490 32.600 0.152 0.000 1.361 57 M HN 0.225 nan 8.290 nan 0.000 0.408 58 M N -0.526 119.053 119.600 -0.034 0.000 2.149 58 M HA -0.216 4.264 4.480 0.000 0.000 0.261 58 M C 2.222 178.445 176.300 -0.129 0.000 1.064 58 M CA 1.662 56.903 55.300 -0.099 0.000 1.102 58 M CB -0.338 32.221 32.600 -0.068 0.000 1.369 58 M HN 0.342 nan 8.290 nan 0.000 0.408 59 M N -0.758 118.773 119.600 -0.116 0.000 2.193 59 M HA -0.158 4.322 4.480 0.000 0.000 0.265 59 M C 2.254 178.446 176.300 -0.180 0.000 1.071 59 M CA 1.436 56.659 55.300 -0.129 0.000 1.140 59 M CB -0.393 32.145 32.600 -0.103 0.000 1.369 59 M HN 0.148 nan 8.290 nan 0.000 0.423 60 K N 0.054 120.290 120.400 -0.273 0.000 2.062 60 K HA -0.136 4.184 4.320 0.000 0.000 0.205 60 K C 1.420 177.702 176.600 -0.529 0.000 1.051 60 K CA 1.562 57.566 56.287 -0.471 0.000 0.941 60 K CB 0.107 32.158 32.500 -0.747 0.000 0.719 60 K HN 0.323 nan 8.250 nan 0.000 0.440 61 Y N -1.034 119.189 120.300 -0.127 0.000 2.524 61 Y HA 0.173 4.723 4.550 0.000 0.000 0.270 61 Y C 1.843 177.565 175.900 -0.298 0.000 1.094 61 Y CA 0.011 58.014 58.100 -0.163 0.000 1.276 61 Y CB 0.360 38.718 38.460 -0.170 0.000 1.130 61 Y HN -0.089 nan 8.280 nan 0.000 0.536 62 M N -0.553 118.895 119.600 -0.254 0.000 2.428 62 M HA 0.287 4.767 4.480 0.000 0.000 0.239 62 M C 1.324 177.546 176.300 -0.130 0.000 1.121 62 M CA 0.708 55.771 55.300 -0.396 0.000 1.019 62 M CB 0.464 32.775 32.600 -0.482 0.000 1.485 62 M HN 0.392 nan 8.290 nan 0.000 0.484 63 G N 2.048 110.787 108.800 -0.101 0.000 2.179 63 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 63 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 63 G C -0.044 174.807 174.900 -0.081 0.000 1.010 63 G CA -0.046 45.017 45.100 -0.062 0.000 0.736 63 G HN 0.399 nan 8.290 nan 0.000 0.513 64 L N 0.166 121.312 121.223 -0.127 0.000 2.395 64 L HA 0.411 4.751 4.340 0.000 0.000 0.269 64 L C 1.037 177.835 176.870 -0.119 0.000 1.133 64 L CA -0.791 53.947 54.840 -0.169 0.000 0.812 64 L CB 0.654 42.589 42.059 -0.208 0.000 1.125 64 L HN -0.067 nan 8.230 nan 0.000 0.452 65 K N 1.436 121.771 120.400 -0.107 0.000 2.138 65 K HA 0.069 4.390 4.320 0.000 0.000 0.251 65 K C 0.809 177.376 176.600 -0.055 0.000 1.015 65 K CA -0.457 55.794 56.287 -0.059 0.000 0.917 65 K CB 0.742 33.225 32.500 -0.028 0.000 1.021 65 K HN 0.358 nan 8.250 nan 0.000 0.485 66 L N 2.241 123.443 121.223 -0.036 0.000 2.012 66 L HA -0.147 4.193 4.340 0.000 0.000 0.210 66 L C 1.907 178.768 176.870 -0.015 0.000 1.073 66 L CA 2.546 57.370 54.840 -0.026 0.000 0.748 66 L CB -1.142 40.906 42.059 -0.019 0.000 0.891 66 L HN 0.885 nan 8.230 nan 0.000 0.431 67 G N -0.603 108.193 108.800 -0.006 0.000 2.480 67 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 67 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 67 G C -0.531 174.376 174.900 0.012 0.000 1.200 67 G CA 0.959 46.063 45.100 0.008 0.000 0.782 67 G HN 0.391 nan 8.290 nan 0.000 0.554 68 P HA -0.043 nan 4.420 nan 0.000 0.215 68 P C 2.207 179.504 177.300 -0.005 0.000 1.153 68 P CA 1.999 65.102 63.100 0.005 0.000 0.853 68 P CB -0.153 31.485 31.700 -0.104 0.000 0.788 69 A N -0.580 122.222 122.820 -0.030 0.000 1.902 69 A HA -0.177 4.143 4.320 0.000 0.000 0.217 69 A C 2.201 179.798 177.584 0.022 0.000 1.181 69 A CA 1.510 53.542 52.037 -0.008 0.000 0.623 69 A CB -1.671 17.311 19.000 -0.030 0.000 0.818 69 A HN 0.115 nan 8.150 nan 0.000 0.443 70 L N -0.950 120.283 121.223 0.015 0.000 2.083 70 L HA -0.194 4.147 4.340 0.000 0.000 0.209 70 L C 2.544 179.434 176.870 0.034 0.000 1.083 70 L CA 1.683 56.537 54.840 0.023 0.000 0.752 70 L CB -0.425 41.644 42.059 0.016 0.000 0.899 70 L HN 0.361 nan 8.230 nan 0.000 0.433 71 K N 0.188 120.609 120.400 0.035 0.000 2.097 71 K HA -0.089 4.231 4.320 0.000 0.000 0.205 71 K C 2.042 178.670 176.600 0.046 0.000 1.050 71 K CA 1.150 57.459 56.287 0.036 0.000 0.938 71 K CB -0.082 32.440 32.500 0.037 0.000 0.718 71 K HN 0.231 nan 8.250 nan 0.000 0.442 72 I N 0.603 121.213 120.570 0.068 0.000 2.286 72 I HA -0.313 3.857 4.170 0.000 0.000 0.245 72 I C 2.691 178.875 176.117 0.111 0.000 1.104 72 I CA 0.629 61.989 61.300 0.099 0.000 1.397 72 I CB -0.316 37.788 38.000 0.173 0.000 1.072 72 I HN 0.332 nan 8.210 nan 0.000 0.417 73 C N 1.104 120.460 119.300 0.093 0.000 2.413 73 C HA -0.226 4.235 4.460 0.000 0.000 0.276 73 C C 2.648 177.689 174.990 0.085 0.000 1.248 73 C CA 1.867 60.938 59.018 0.087 0.000 1.742 73 C CB -1.541 26.235 27.740 0.060 0.000 2.017 73 C HN 0.554 nan 8.230 nan 0.000 0.481 74 N N -0.380 118.361 118.700 0.070 0.000 2.166 74 N HA -0.090 4.650 4.740 0.000 0.000 0.186 74 N C 1.809 177.376 175.510 0.094 0.000 1.019 74 N CA 1.208 54.298 53.050 0.066 0.000 0.856 74 N CB -0.130 38.385 38.487 0.046 0.000 0.993 74 N HN 0.586 nan 8.380 nan 0.000 0.426 75 L N 0.446 121.732 121.223 0.104 0.000 2.093 75 L HA -0.116 4.224 4.340 0.000 0.000 0.208 75 L C 2.293 179.358 176.870 0.324 0.000 1.085 75 L CA 0.691 55.630 54.840 0.163 0.000 0.755 75 L CB -0.320 41.761 42.059 0.036 0.000 0.904 75 L HN 0.062 nan 8.230 nan 0.000 0.435 76 V N 0.007 120.070 119.914 0.249 0.000 2.427 76 V HA -0.271 3.849 4.120 0.000 0.000 0.248 76 V C 1.979 178.148 176.094 0.125 0.000 1.051 76 V CA 1.898 64.322 62.300 0.207 0.000 1.048 76 V CB -0.816 31.102 31.823 0.160 0.000 0.666 76 V HN 0.513 nan 8.190 nan 0.000 0.456 77 N N -0.066 118.699 118.700 0.108 0.000 2.205 77 N HA -0.197 4.543 4.740 0.000 0.000 0.186 77 N C 1.718 177.270 175.510 0.070 0.000 1.015 77 N CA 1.056 54.149 53.050 0.071 0.000 0.862 77 N CB -0.113 38.411 38.487 0.062 0.000 0.986 77 N HN 0.520 nan 8.380 nan 0.000 0.429 78 K N 0.446 120.914 120.400 0.114 0.000 2.366 78 K HA -0.007 4.313 4.320 0.000 0.000 0.198 78 K C 1.134 177.781 176.600 0.078 0.000 1.044 78 K CA 0.726 57.083 56.287 0.116 0.000 0.973 78 K CB 0.483 33.092 32.500 0.182 0.000 0.767 78 K HN 0.190 nan 8.250 nan 0.000 0.475 79 V N -1.023 118.911 119.914 0.033 0.000 3.166 79 V HA 0.159 4.279 4.120 0.000 0.000 0.332 79 V C -0.317 175.692 176.094 -0.143 0.000 1.434 79 V CA -0.880 61.361 62.300 -0.098 0.000 1.121 79 V CB -0.681 30.980 31.823 -0.270 0.000 1.062 79 V HN 0.151 nan 8.190 nan 0.000 0.489 80 N N 0.000 118.659 118.700 -0.068 0.000 1.763 80 N HA 0.000 4.740 4.740 0.000 0.000 0.220 80 N CA 0.000 53.008 53.050 -0.071 0.000 0.885 80 N CB 0.000 38.469 38.487 -0.031 0.000 1.341 80 N HN 0.000 nan 8.380 nan 0.000 0.667